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 3abg_1_B DATA FIRST_RESID 1 DATA SEQUENCE VAQISPQYPM FTVPLPIPPV KQPRLTVTNP VNGQEIWYYE VEIKPFTHQV DATA SEQUENCE YPDLGSADLV GYDGMSPGPT FQVPRGVETV VRFINNAEAP NSVHLHGSFS DATA SEQUENCE RAAFDGWAED ITEPGSFKDY YYPNRQSART LWYHDHAMHI TAENAYRGQA DATA SEQUENCE GLYMLTDPAE DALNLPSGYG EFDIPMILTS KQYTANGNLV TTNGELNSFW DATA SEQUENCE GDVIHVNGQP WPFKNVEPRK YRFRFLDAAV SRSFGLYFAD TDAIDTRLPF DATA SEQUENCE KVIASDSGLL EHPADTSLLY ISMAERYEVV FDFSDYAGKT IELRNLGGSI DATA SEQUENCE GGIGTDTDYD NTDKVMRFVV ADDTTQPDTS VVPANLRDVP FPSPTTNTPR DATA SEQUENCE QFRFGRTGPT WTINGVAFAD VQNRLLANVP VGTVERWELI NAGNGWTHPI DATA SEQUENCE HIHLVDFKVI SRTSGNNART VMPYESGLKD VVWLGRRETV VVEAHYAPFP DATA SEQUENCE GVYMFHCHNL IHEDHDMMAA FNATVLPDYG YNATVFVDPM EELWQARPYE DATA SEQUENCE LGEFQAQSGQ FSVQAVTE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 A N 2.800 125.631 122.820 0.018 0.000 2.569 2 A HA 0.900 5.221 4.320 0.003 0.000 0.292 2 A C -1.503 176.105 177.584 0.041 0.000 1.032 2 A CA -0.402 51.654 52.037 0.032 0.000 0.669 2 A CB 2.186 21.205 19.000 0.031 0.000 1.290 2 A HN 0.885 nan 8.150 nan 0.000 0.422 3 Q N -0.908 118.926 119.800 0.056 0.000 2.776 3 Q HA 0.347 4.689 4.340 0.003 0.000 0.347 3 Q C -1.328 174.712 176.000 0.066 0.000 0.749 3 Q CA -0.667 55.172 55.803 0.059 0.000 0.866 3 Q CB 0.506 29.289 28.738 0.075 0.000 1.270 3 Q HN 0.751 nan 8.270 nan 0.000 0.512 4 I N 1.318 121.925 120.570 0.061 0.000 2.382 4 I HA 0.126 4.298 4.170 0.003 0.000 0.297 4 I C 0.162 176.336 176.117 0.094 0.000 1.172 4 I CA 0.757 62.097 61.300 0.067 0.000 1.825 4 I CB -0.664 37.361 38.000 0.042 0.000 1.509 4 I HN 0.164 nan 8.210 nan 0.000 0.842 5 S N 5.046 120.812 115.700 0.109 0.000 2.608 5 S HA 0.642 5.114 4.470 0.003 0.000 0.291 5 S C -1.809 172.887 174.600 0.160 0.000 1.146 5 S CA -0.842 57.438 58.200 0.133 0.000 1.043 5 S CB 1.427 64.711 63.200 0.140 0.000 1.037 5 S HN 0.248 nan 8.310 nan 0.000 0.520 6 P HA 0.375 nan 4.420 nan 0.000 0.333 6 P C -1.388 176.071 177.300 0.265 0.000 1.370 6 P CA -0.364 62.906 63.100 0.283 0.000 0.851 6 P CB 0.355 32.304 31.700 0.415 0.000 2.082 7 Q N -1.268 118.735 119.800 0.340 0.000 3.793 7 Q HA 0.297 4.639 4.340 0.003 0.000 0.167 7 Q C -1.952 174.227 176.000 0.299 0.000 0.828 7 Q CA -0.332 55.652 55.803 0.302 0.000 0.847 7 Q CB -0.329 28.609 28.738 0.334 0.000 1.498 7 Q HN 0.629 nan 8.270 nan 0.000 0.471 8 Y N 1.870 122.128 120.300 -0.069 0.000 2.573 8 Y HA 0.485 5.037 4.550 0.003 0.000 0.328 8 Y C -2.635 173.137 175.900 -0.213 0.000 1.170 8 Y CA -1.316 56.610 58.100 -0.290 0.000 1.078 8 Y CB 1.996 40.277 38.460 -0.299 0.000 1.341 8 Y HN 0.336 nan 8.280 nan 0.000 0.459 9 P HA 0.263 nan 4.420 nan 0.000 0.266 9 P C -0.853 175.957 177.300 -0.816 0.000 1.586 9 P CA 0.077 62.765 63.100 -0.687 0.000 1.088 9 P CB 0.280 31.651 31.700 -0.550 0.000 1.584 10 M N 1.928 121.212 119.600 -0.528 0.000 2.240 10 M HA 0.182 4.664 4.480 0.003 0.000 0.333 10 M C 0.544 176.697 176.300 -0.244 0.000 1.110 10 M CA 0.085 55.063 55.300 -0.537 0.000 1.173 10 M CB -0.215 31.820 32.600 -0.941 0.000 1.458 10 M HN 0.272 nan 8.290 nan 0.000 0.458 11 F N -1.945 118.072 119.950 0.111 0.000 2.953 11 F HA -0.318 4.211 4.527 0.003 0.000 0.292 11 F C 1.695 177.605 175.800 0.183 0.000 0.747 11 F CA 0.742 58.834 58.000 0.152 0.000 1.222 11 F CB -1.947 37.088 39.000 0.058 0.000 1.457 11 F HN 0.816 nan 8.300 nan 0.000 0.383 12 T N -1.260 113.435 114.554 0.235 0.000 2.852 12 T HA 0.101 4.453 4.350 0.003 0.000 0.256 12 T C 0.763 175.708 174.700 0.408 0.000 1.038 12 T CA 1.307 63.548 62.100 0.235 0.000 1.141 12 T CB -0.035 68.869 68.868 0.061 0.000 0.869 12 T HN 0.027 nan 8.240 nan 0.000 0.439 13 V N 4.633 124.697 119.914 0.250 0.000 2.385 13 V HA 0.385 4.507 4.120 0.003 0.000 0.269 13 V C -2.194 173.849 176.094 -0.084 0.000 1.043 13 V CA -2.028 60.342 62.300 0.116 0.000 0.906 13 V CB 0.861 32.738 31.823 0.091 0.000 0.995 13 V HN 0.389 nan 8.190 nan 0.000 0.467 14 P HA 0.002 nan 4.420 nan 0.000 0.270 14 P C -0.248 176.832 177.300 -0.367 0.000 1.221 14 P CA -0.464 62.148 63.100 -0.814 0.000 0.788 14 P CB 0.396 31.659 31.700 -0.729 0.000 0.904 15 L N 3.755 124.773 121.223 -0.343 0.000 2.534 15 L HA 0.185 4.527 4.340 0.003 0.000 0.271 15 L C -2.156 174.618 176.870 -0.160 0.000 1.178 15 L CA -1.319 53.402 54.840 -0.198 0.000 0.907 15 L CB -0.954 40.997 42.059 -0.179 0.000 1.164 15 L HN 0.278 nan 8.230 nan 0.000 0.482 16 P HA 0.272 nan 4.420 nan 0.000 0.272 16 P C -1.074 176.110 177.300 -0.195 0.000 1.230 16 P CA -0.107 62.922 63.100 -0.118 0.000 0.788 16 P CB 0.588 32.239 31.700 -0.082 0.000 0.949 17 I N 1.652 122.052 120.570 -0.284 0.000 2.533 17 I HA 0.306 4.478 4.170 0.003 0.000 0.290 17 I C -2.551 173.225 176.117 -0.569 0.000 1.056 17 I CA -2.862 58.127 61.300 -0.518 0.000 1.057 17 I CB 1.488 38.954 38.000 -0.890 0.000 1.240 17 I HN 0.112 nan 8.210 nan 0.000 0.423 18 P HA 0.330 nan 4.420 nan 0.000 0.276 18 P C -2.541 174.547 177.300 -0.353 0.000 1.243 18 P CA -1.175 61.750 63.100 -0.291 0.000 0.768 18 P CB 0.024 31.629 31.700 -0.159 0.000 0.856 19 P HA 0.042 nan 4.420 nan 0.000 0.275 19 P C -0.026 177.251 177.300 -0.039 0.000 1.228 19 P CA -0.303 62.792 63.100 -0.008 0.000 0.786 19 P CB 0.495 32.253 31.700 0.097 0.000 0.927 20 V N 2.532 122.446 119.914 0.000 0.000 3.032 20 V HA -0.005 4.117 4.120 0.003 0.000 0.307 20 V C 0.492 176.489 176.094 -0.162 0.000 1.097 20 V CA 0.345 62.594 62.300 -0.085 0.000 1.191 20 V CB 0.300 32.105 31.823 -0.030 0.000 0.964 20 V HN 0.422 nan 8.190 nan 0.000 0.494 21 K N 4.999 125.179 120.400 -0.367 0.000 2.201 21 K HA 0.341 4.662 4.320 0.003 0.000 0.278 21 K C -0.473 176.035 176.600 -0.153 0.000 1.027 21 K CA -0.039 55.968 56.287 -0.468 0.000 0.909 21 K CB 0.948 32.670 32.500 -1.296 0.000 1.062 21 K HN 0.708 nan 8.250 nan 0.000 0.465 22 Q N 5.462 125.242 119.800 -0.033 0.000 2.303 22 Q HA 0.314 4.656 4.340 0.003 0.000 0.257 22 Q C -2.187 173.754 176.000 -0.098 0.000 0.941 22 Q CA -2.099 53.709 55.803 0.008 0.000 0.931 22 Q CB 1.318 30.036 28.738 -0.033 0.000 1.215 22 Q HN 0.539 nan 8.270 nan 0.000 0.437 23 P HA 0.143 nan 4.420 nan 0.000 0.282 23 P C 0.373 177.424 177.300 -0.416 0.000 1.274 23 P CA -0.085 62.444 63.100 -0.951 0.000 0.770 23 P CB 1.134 32.355 31.700 -0.799 0.000 0.867 24 R N 3.571 123.894 120.500 -0.296 0.000 2.103 24 R HA -0.052 4.290 4.340 0.003 0.000 0.234 24 R C 0.805 177.065 176.300 -0.067 0.000 1.132 24 R CA 1.126 57.173 56.100 -0.089 0.000 0.925 24 R CB -0.307 30.033 30.300 0.067 0.000 0.842 24 R HN 0.462 nan 8.270 nan 0.000 0.430 25 L N 1.033 122.258 121.223 0.002 0.000 2.395 25 L HA 0.153 4.495 4.340 0.003 0.000 0.269 25 L C -0.063 176.685 176.870 -0.202 0.000 1.133 25 L CA -0.126 54.688 54.840 -0.043 0.000 0.812 25 L CB 1.635 43.710 42.059 0.026 0.000 1.125 25 L HN 0.201 nan 8.230 nan 0.000 0.452 26 T N 3.175 117.626 114.554 -0.171 0.000 3.364 26 T HA 0.452 4.804 4.350 0.003 0.000 0.323 26 T C -0.068 174.519 174.700 -0.189 0.000 1.323 26 T CA -0.290 61.678 62.100 -0.219 0.000 1.073 26 T CB -0.341 68.437 68.868 -0.149 0.000 1.150 26 T HN 0.441 nan 8.240 nan 0.000 0.727 27 V N -0.762 119.006 119.914 -0.244 0.000 3.279 27 V HA 0.909 5.031 4.120 0.003 0.000 0.296 27 V C -0.610 175.406 176.094 -0.130 0.000 1.470 27 V CA -1.027 61.190 62.300 -0.139 0.000 1.065 27 V CB 1.870 33.657 31.823 -0.060 0.000 1.124 27 V HN 0.404 nan 8.190 nan 0.000 0.461 28 T N -0.520 114.033 114.554 -0.001 0.000 2.885 28 T HA 0.324 4.675 4.350 0.003 0.000 0.322 28 T C 0.460 175.242 174.700 0.138 0.000 1.387 28 T CA 0.188 62.358 62.100 0.117 0.000 1.041 28 T CB 1.963 70.907 68.868 0.127 0.000 1.287 28 T HN 1.132 nan 8.240 nan 0.000 0.491 29 N N 1.873 120.686 118.700 0.188 0.000 2.025 29 N HA -0.027 4.714 4.740 0.003 0.000 0.194 29 N C -1.356 174.230 175.510 0.126 0.000 1.044 29 N CA 0.999 54.148 53.050 0.164 0.000 0.851 29 N CB -0.636 37.959 38.487 0.180 0.000 1.036 29 N HN 0.387 nan 8.380 nan 0.000 0.422 30 P HA -0.010 nan 4.420 nan 0.000 0.238 30 P C 0.085 177.427 177.300 0.069 0.000 1.649 30 P CA 0.425 63.575 63.100 0.084 0.000 0.960 30 P CB -0.137 31.610 31.700 0.079 0.000 1.911 31 V N -4.270 115.687 119.914 0.073 0.000 3.264 31 V HA 0.210 4.332 4.120 0.003 0.000 0.262 31 V C 0.317 176.449 176.094 0.063 0.000 1.616 31 V CA -0.127 62.208 62.300 0.059 0.000 1.033 31 V CB -0.638 31.217 31.823 0.053 0.000 0.865 31 V HN 0.190 nan 8.190 nan 0.000 0.420 32 N N 1.453 120.202 118.700 0.081 0.000 2.738 32 N HA -0.156 4.586 4.740 0.003 0.000 0.249 32 N C 0.720 176.281 175.510 0.084 0.000 1.047 32 N CA 1.205 54.308 53.050 0.088 0.000 0.707 32 N CB -1.441 37.087 38.487 0.068 0.000 0.937 32 N HN 0.942 nan 8.380 nan 0.000 0.545 33 G N -0.682 108.171 108.800 0.089 0.000 2.641 33 G HA2 0.181 4.142 3.960 0.003 0.000 0.211 33 G HA3 0.181 4.142 3.960 0.003 0.000 0.211 33 G C 0.233 175.185 174.900 0.086 0.000 1.338 33 G CA 0.647 45.791 45.100 0.074 0.000 0.572 33 G HN 0.271 nan 8.290 nan 0.000 1.023 34 Q N 0.656 120.508 119.800 0.087 0.000 3.661 34 Q HA 0.195 4.537 4.340 0.003 0.000 0.150 34 Q C -1.816 174.228 176.000 0.073 0.000 0.645 34 Q CA -0.040 55.819 55.803 0.093 0.000 0.955 34 Q CB -0.353 28.424 28.738 0.064 0.000 1.530 34 Q HN 0.408 nan 8.270 nan 0.000 0.381 35 E N 1.490 121.738 120.200 0.081 0.000 2.307 35 E HA 0.591 4.943 4.350 0.003 0.000 0.280 35 E C -0.928 175.715 176.600 0.073 0.000 0.900 35 E CA -0.524 55.908 56.400 0.053 0.000 0.790 35 E CB 2.053 31.772 29.700 0.032 0.000 1.261 35 E HN 0.358 nan 8.360 nan 0.000 0.405 36 I N 0.610 121.216 120.570 0.060 0.000 3.066 36 I HA 0.292 4.464 4.170 0.003 0.000 0.307 36 I C -0.989 175.205 176.117 0.129 0.000 1.366 36 I CA -0.907 60.458 61.300 0.108 0.000 0.972 36 I CB 2.288 40.333 38.000 0.076 0.000 1.307 36 I HN 0.422 nan 8.210 nan 0.000 0.470 37 W N 4.513 125.832 121.300 0.032 0.000 2.419 37 W HA 0.256 4.917 4.660 0.002 0.000 0.312 37 W C -1.316 175.244 176.519 0.069 0.000 1.323 37 W CA 0.087 57.448 57.345 0.028 0.000 1.293 37 W CB 0.800 30.300 29.460 0.066 0.000 1.324 37 W HN 0.392 nan 8.180 nan 0.000 0.512 38 Y N 6.820 127.139 120.300 0.031 0.000 2.406 38 Y HA 0.352 4.903 4.550 0.003 0.000 0.340 38 Y C -1.538 174.293 175.900 -0.115 0.000 0.975 38 Y CA -1.014 57.097 58.100 0.019 0.000 1.056 38 Y CB 0.835 39.284 38.460 -0.018 0.000 1.210 38 Y HN 0.360 nan 8.280 nan 0.000 0.448 39 Y N 2.565 122.492 120.300 -0.621 0.000 2.782 39 Y HA 0.640 5.192 4.550 0.002 0.000 0.329 39 Y C -0.405 174.963 175.900 -0.886 0.000 1.192 39 Y CA -1.027 56.739 58.100 -0.557 0.000 1.216 39 Y CB 1.543 39.887 38.460 -0.193 0.000 1.447 39 Y HN 0.554 nan 8.280 nan 0.000 0.616 40 E N 0.483 120.506 120.200 -0.296 0.000 2.539 40 E HA 0.378 4.730 4.350 0.003 0.000 0.332 40 E C -2.210 174.280 176.600 -0.182 0.000 0.910 40 E CA -0.207 56.018 56.400 -0.292 0.000 0.785 40 E CB 1.477 31.059 29.700 -0.197 0.000 1.406 40 E HN 0.314 nan 8.360 nan 0.000 0.391 41 V N 3.108 122.868 119.914 -0.257 0.000 2.483 41 V HA 0.360 4.481 4.120 0.003 0.000 0.295 41 V C 0.156 176.299 176.094 0.082 0.000 1.035 41 V CA -0.655 61.601 62.300 -0.074 0.000 0.896 41 V CB 1.693 33.480 31.823 -0.061 0.000 0.986 41 V HN 0.641 nan 8.190 nan 0.000 0.447 42 E N 3.309 123.586 120.200 0.128 0.000 2.266 42 E HA 0.529 4.880 4.350 0.003 0.000 0.277 42 E C -1.141 175.600 176.600 0.235 0.000 1.018 42 E CA -0.565 55.925 56.400 0.149 0.000 0.840 42 E CB 1.195 30.946 29.700 0.085 0.000 1.082 42 E HN 0.599 nan 8.360 nan 0.000 0.395 43 I N 5.290 125.991 120.570 0.218 0.000 2.354 43 I HA 0.289 4.460 4.170 0.003 0.000 0.286 43 I C -0.510 175.679 176.117 0.120 0.000 1.007 43 I CA -0.498 60.910 61.300 0.180 0.000 1.167 43 I CB 0.755 38.861 38.000 0.176 0.000 1.320 43 I HN 0.386 nan 8.210 nan 0.000 0.458 44 K N 5.239 125.708 120.400 0.116 0.000 2.527 44 K HA 0.556 4.877 4.320 0.003 0.000 0.260 44 K C -2.877 173.829 176.600 0.176 0.000 0.937 44 K CA -1.793 54.597 56.287 0.171 0.000 0.826 44 K CB 2.186 34.841 32.500 0.258 0.000 1.359 44 K HN -0.053 nan 8.250 nan 0.000 0.434 45 P HA 0.032 nan 4.420 nan 0.000 0.244 45 P C -0.777 176.571 177.300 0.079 0.000 1.211 45 P CA 0.149 63.288 63.100 0.066 0.000 0.760 45 P CB -0.190 31.505 31.700 -0.008 0.000 0.961 46 F N 1.307 121.266 119.950 0.014 0.000 2.590 46 F HA -0.032 4.497 4.527 0.003 0.000 0.389 46 F C 1.869 177.695 175.800 0.044 0.000 1.049 46 F CA 0.193 58.211 58.000 0.031 0.000 1.199 46 F CB -0.036 38.989 39.000 0.042 0.000 1.058 46 F HN -0.057 nan 8.300 nan 0.000 0.556 47 T N 0.723 115.343 114.554 0.110 0.000 2.810 47 T HA 0.412 4.764 4.350 0.003 0.000 0.277 47 T C -0.930 173.887 174.700 0.195 0.000 0.973 47 T CA -0.508 61.655 62.100 0.104 0.000 0.949 47 T CB 1.337 70.220 68.868 0.024 0.000 1.075 47 T HN 0.610 nan 8.240 nan 0.000 0.537 48 H N 0.392 119.478 119.070 0.026 0.000 3.026 48 H HA 0.329 4.886 4.556 0.003 0.000 0.352 48 H C -0.912 174.431 175.328 0.025 0.000 1.090 48 H CA -0.624 55.443 56.048 0.031 0.000 1.268 48 H CB 1.529 31.304 29.762 0.023 0.000 1.816 48 H HN 0.684 nan 8.280 nan 0.000 0.518 49 Q N 5.654 125.352 119.800 -0.169 0.000 2.452 49 Q HA 0.125 4.467 4.340 0.003 0.000 0.230 49 Q C 0.274 176.267 176.000 -0.013 0.000 1.180 49 Q CA -0.200 55.561 55.803 -0.071 0.000 0.914 49 Q CB -0.089 28.603 28.738 -0.076 0.000 1.408 49 Q HN 0.541 nan 8.270 nan 0.000 0.520 50 V N 1.238 121.183 119.914 0.051 0.000 2.229 50 V HA -0.018 4.104 4.120 0.003 0.000 0.243 50 V C 0.932 177.142 176.094 0.194 0.000 1.042 50 V CA 0.702 63.044 62.300 0.070 0.000 1.000 50 V CB -1.318 30.413 31.823 -0.154 0.000 0.637 50 V HN 0.587 nan 8.190 nan 0.000 0.446 51 Y N 1.640 121.871 120.300 -0.115 0.000 2.359 51 Y HA 0.281 4.833 4.550 0.003 0.000 0.334 51 Y C -1.389 174.548 175.900 0.061 0.000 1.058 51 Y CA -2.165 55.953 58.100 0.031 0.000 1.244 51 Y CB 0.880 39.348 38.460 0.013 0.000 1.187 51 Y HN 0.165 nan 8.280 nan 0.000 0.510 52 P HA -0.167 nan 4.420 nan 0.000 0.231 52 P C 0.005 177.351 177.300 0.076 0.000 1.154 52 P CA 1.540 64.701 63.100 0.101 0.000 0.762 52 P CB 0.270 32.002 31.700 0.054 0.000 0.790 53 D N -3.475 116.987 120.400 0.103 0.000 2.267 53 D HA 0.084 4.725 4.640 0.003 0.000 0.297 53 D C 1.444 177.791 176.300 0.078 0.000 1.087 53 D CA 0.064 54.109 54.000 0.074 0.000 0.864 53 D CB -0.208 40.631 40.800 0.064 0.000 1.557 53 D HN -0.013 nan 8.370 nan 0.000 0.523 54 L N 1.190 122.482 121.223 0.116 0.000 2.131 54 L HA 0.237 4.579 4.340 0.003 0.000 0.206 54 L C 1.825 178.725 176.870 0.049 0.000 1.087 54 L CA 1.305 56.196 54.840 0.086 0.000 0.767 54 L CB -1.168 40.953 42.059 0.103 0.000 0.917 54 L HN 0.137 nan 8.230 nan 0.000 0.441 55 G N -0.555 108.277 108.800 0.053 0.000 2.581 55 G HA2 -0.341 3.621 3.960 0.003 0.000 0.291 55 G HA3 -0.341 3.621 3.960 0.003 0.000 0.291 55 G C 0.613 175.517 174.900 0.007 0.000 1.277 55 G CA 1.294 46.406 45.100 0.021 0.000 0.959 55 G HN 0.850 nan 8.290 nan 0.000 0.554 56 S N -3.224 112.481 115.700 0.008 0.000 2.990 56 S HA 0.082 4.553 4.470 0.003 0.000 0.273 56 S C 0.640 175.254 174.600 0.023 0.000 1.323 56 S CA 1.367 59.573 58.200 0.010 0.000 1.084 56 S CB -1.679 61.526 63.200 0.007 0.000 1.323 56 S HN 2.601 nan 8.310 nan 0.000 0.682 57 A N 1.694 124.540 122.820 0.044 0.000 2.310 57 A HA 0.514 4.836 4.320 0.003 0.000 0.300 57 A C -0.173 177.441 177.584 0.050 0.000 1.269 57 A CA -0.212 51.867 52.037 0.071 0.000 0.909 57 A CB 0.223 19.302 19.000 0.133 0.000 1.144 57 A HN 0.455 nan 8.150 nan 0.000 0.540 58 D N 3.414 123.825 120.400 0.018 0.000 2.344 58 D HA 0.328 4.969 4.640 0.003 0.000 0.253 58 D C 0.135 176.422 176.300 -0.023 0.000 1.255 58 D CA 0.650 54.649 54.000 -0.003 0.000 0.894 58 D CB 0.825 41.616 40.800 -0.014 0.000 1.067 58 D HN 0.425 nan 8.370 nan 0.000 0.492 59 L N 1.183 122.397 121.223 -0.015 0.000 2.335 59 L HA 0.666 5.008 4.340 0.003 0.000 0.268 59 L C -0.053 176.795 176.870 -0.035 0.000 1.016 59 L CA -1.191 53.618 54.840 -0.052 0.000 0.805 59 L CB 2.031 44.054 42.059 -0.060 0.000 1.311 59 L HN 0.041 nan 8.230 nan 0.000 0.456 60 V N 0.312 120.185 119.914 -0.068 0.000 2.697 60 V HA 0.868 4.990 4.120 0.003 0.000 0.300 60 V C -0.750 175.270 176.094 -0.123 0.000 1.115 60 V CA 0.163 62.430 62.300 -0.055 0.000 0.912 60 V CB 1.548 33.336 31.823 -0.059 0.000 1.024 60 V HN 0.835 nan 8.190 nan 0.000 0.431 61 G N 4.262 113.002 108.800 -0.099 0.000 2.692 61 G HA2 0.526 4.487 3.960 0.003 0.000 0.291 61 G HA3 0.526 4.487 3.960 0.003 0.000 0.291 61 G C -1.462 173.389 174.900 -0.081 0.000 1.423 61 G CA -0.817 44.170 45.100 -0.189 0.000 0.843 61 G HN 0.727 nan 8.290 nan 0.000 0.486 62 Y N 1.129 121.499 120.300 0.117 0.000 2.804 62 Y HA 0.084 4.635 4.550 0.003 0.000 0.338 62 Y C 0.862 176.847 175.900 0.143 0.000 1.252 62 Y CA 0.834 59.060 58.100 0.210 0.000 1.576 62 Y CB 0.326 39.012 38.460 0.377 0.000 1.223 62 Y HN 0.567 nan 8.280 nan 0.000 0.536 63 D N 2.391 122.940 120.400 0.247 0.000 2.945 63 D HA -0.194 4.448 4.640 0.003 0.000 0.225 63 D C 1.218 177.538 176.300 0.033 0.000 1.158 63 D CA 1.683 55.749 54.000 0.110 0.000 0.805 63 D CB -1.318 39.544 40.800 0.104 0.000 1.098 63 D HN 1.086 nan 8.370 nan 0.000 0.426 64 G N -0.538 108.294 108.800 0.053 0.000 2.168 64 G HA2 -0.322 3.640 3.960 0.003 0.000 0.257 64 G HA3 -0.322 3.640 3.960 0.003 0.000 0.257 64 G C 0.342 175.269 174.900 0.045 0.000 0.997 64 G CA 1.076 46.203 45.100 0.046 0.000 0.708 64 G HN 0.674 nan 8.290 nan 0.000 0.520 65 M N -1.351 118.267 119.600 0.030 0.000 2.530 65 M HA 0.817 5.299 4.480 0.003 0.000 0.307 65 M C -0.438 175.836 176.300 -0.044 0.000 1.161 65 M CA -0.730 54.563 55.300 -0.012 0.000 0.903 65 M CB 2.562 35.162 32.600 0.000 0.000 1.711 65 M HN 0.540 nan 8.290 nan 0.000 0.451 66 S N 2.833 118.453 115.700 -0.133 0.000 2.707 66 S HA 0.707 5.179 4.470 0.003 0.000 0.303 66 S C -2.625 171.870 174.600 -0.174 0.000 1.132 66 S CA -0.964 57.145 58.200 -0.151 0.000 1.046 66 S CB 1.374 64.451 63.200 -0.206 0.000 1.004 66 S HN 0.735 nan 8.310 nan 0.000 0.483 67 P HA 0.325 nan 4.420 nan 0.000 0.275 67 P C 0.640 177.947 177.300 0.011 0.000 1.270 67 P CA -0.217 62.847 63.100 -0.060 0.000 0.791 67 P CB -0.041 31.630 31.700 -0.049 0.000 1.089 68 G N -0.330 108.529 108.800 0.099 0.000 2.616 68 G HA2 0.385 4.347 3.960 0.003 0.000 0.268 68 G HA3 0.385 4.347 3.960 0.003 0.000 0.268 68 G C -2.530 172.529 174.900 0.265 0.000 1.213 68 G CA -1.212 44.046 45.100 0.264 0.000 0.926 68 G HN 0.329 nan 8.290 nan 0.000 0.523 69 P HA 0.110 nan 4.420 nan 0.000 0.264 69 P C 0.154 177.530 177.300 0.126 0.000 1.183 69 P CA 0.326 63.483 63.100 0.096 0.000 0.763 69 P CB 0.491 32.166 31.700 -0.043 0.000 0.807 70 T N 3.892 118.436 114.554 -0.016 0.000 2.897 70 T HA 0.375 4.727 4.350 0.003 0.000 0.294 70 T C 0.041 174.611 174.700 -0.217 0.000 1.004 70 T CA 0.229 62.344 62.100 0.025 0.000 1.106 70 T CB -0.106 68.748 68.868 -0.024 0.000 0.949 70 T HN 0.083 nan 8.240 nan 0.000 0.520 71 F N 1.457 121.259 119.950 -0.247 0.000 2.483 71 F HA 0.521 5.049 4.527 0.002 0.000 0.329 71 F C 0.640 176.182 175.800 -0.430 0.000 1.064 71 F CA -0.881 56.807 58.000 -0.520 0.000 0.986 71 F CB 1.521 39.819 39.000 -1.171 0.000 1.218 71 F HN 0.390 nan 8.300 nan 0.000 0.484 72 Q N 1.681 121.352 119.800 -0.215 0.000 2.334 72 Q HA 0.603 4.945 4.340 0.003 0.000 0.249 72 Q C -1.819 174.051 176.000 -0.216 0.000 0.909 72 Q CA -0.605 55.100 55.803 -0.163 0.000 0.823 72 Q CB 2.632 31.347 28.738 -0.038 0.000 1.353 72 Q HN 0.376 nan 8.270 nan 0.000 0.433 73 V N 1.903 121.668 119.914 -0.249 0.000 2.638 73 V HA 0.521 4.642 4.120 0.003 0.000 0.306 73 V C -2.500 173.477 176.094 -0.195 0.000 1.052 73 V CA -2.333 59.785 62.300 -0.304 0.000 0.885 73 V CB 1.898 33.529 31.823 -0.321 0.000 0.999 73 V HN 0.556 nan 8.190 nan 0.000 0.424 74 P HA 0.204 nan 4.420 nan 0.000 0.271 74 P C -0.204 177.050 177.300 -0.077 0.000 1.218 74 P CA -0.389 62.634 63.100 -0.128 0.000 0.780 74 P CB 0.581 32.207 31.700 -0.124 0.000 0.901 75 R N 1.778 122.255 120.500 -0.038 0.000 2.756 75 R HA 0.211 4.552 4.340 0.003 0.000 0.264 75 R C 1.330 177.641 176.300 0.018 0.000 1.026 75 R CA 1.384 57.480 56.100 -0.006 0.000 1.121 75 R CB -0.653 29.643 30.300 -0.007 0.000 0.999 75 R HN 0.810 nan 8.270 nan 0.000 0.449 76 G N 1.969 110.799 108.800 0.051 0.000 2.900 76 G HA2 -0.318 3.643 3.960 0.003 0.000 0.223 76 G HA3 -0.318 3.643 3.960 0.003 0.000 0.223 76 G C 0.033 174.989 174.900 0.093 0.000 1.293 76 G CA 0.135 45.279 45.100 0.072 0.000 0.792 76 G HN 0.680 nan 8.290 nan 0.000 0.527 77 V N 3.140 123.098 119.914 0.073 0.000 2.572 77 V HA 0.487 4.609 4.120 0.003 0.000 0.291 77 V C 1.071 177.231 176.094 0.111 0.000 1.039 77 V CA -0.302 62.065 62.300 0.112 0.000 1.055 77 V CB 1.160 33.041 31.823 0.097 0.000 0.969 77 V HN 0.470 nan 8.190 nan 0.000 0.482 78 E N 3.763 124.072 120.200 0.182 0.000 2.973 78 E HA 0.286 4.638 4.350 0.003 0.000 0.279 78 E C -0.131 176.562 176.600 0.156 0.000 1.473 78 E CA 0.181 56.687 56.400 0.177 0.000 1.251 78 E CB 0.407 30.197 29.700 0.150 0.000 1.063 78 E HN 0.807 nan 8.360 nan 0.000 0.685 79 T N -0.430 114.188 114.554 0.108 0.000 3.047 79 T HA 0.403 4.755 4.350 0.003 0.000 0.340 79 T C -1.420 173.254 174.700 -0.042 0.000 1.421 79 T CA -0.554 61.644 62.100 0.163 0.000 1.090 79 T CB 1.354 70.378 68.868 0.260 0.000 1.292 79 T HN 0.143 nan 8.240 nan 0.000 0.480 80 V N 2.911 122.854 119.914 0.049 0.000 2.711 80 V HA 0.622 4.743 4.120 0.003 0.000 0.304 80 V C -0.973 175.134 176.094 0.023 0.000 1.097 80 V CA -0.722 61.514 62.300 -0.107 0.000 0.906 80 V CB 2.128 33.875 31.823 -0.128 0.000 1.015 80 V HN 0.749 nan 8.190 nan 0.000 0.427 81 V N 4.559 124.441 119.914 -0.052 0.000 2.531 81 V HA 0.590 4.712 4.120 0.003 0.000 0.301 81 V C -0.061 175.938 176.094 -0.159 0.000 1.034 81 V CA -0.854 61.342 62.300 -0.174 0.000 0.865 81 V CB 2.119 33.769 31.823 -0.290 0.000 0.995 81 V HN 0.713 nan 8.190 nan 0.000 0.424 82 R N 3.643 123.970 120.500 -0.288 0.000 2.287 82 R HA 0.379 4.720 4.340 0.003 0.000 0.327 82 R C -1.249 174.935 176.300 -0.194 0.000 1.109 82 R CA -0.523 55.490 56.100 -0.145 0.000 1.013 82 R CB 0.073 30.320 30.300 -0.090 0.000 1.126 82 R HN 0.543 nan 8.270 nan 0.000 0.503 83 F N 4.650 124.662 119.950 0.105 0.000 2.434 83 F HA 0.231 4.760 4.527 0.003 0.000 0.358 83 F C 0.732 176.592 175.800 0.101 0.000 1.136 83 F CA -0.478 57.609 58.000 0.145 0.000 1.157 83 F CB 0.396 39.544 39.000 0.247 0.000 1.167 83 F HN 0.238 nan 8.300 nan 0.000 0.539 84 I N 3.506 124.193 120.570 0.194 0.000 2.337 84 I HA 0.026 4.198 4.170 0.003 0.000 0.291 84 I C 0.473 176.687 176.117 0.162 0.000 1.046 84 I CA -0.065 61.312 61.300 0.129 0.000 1.324 84 I CB 0.385 38.429 38.000 0.073 0.000 1.409 84 I HN 0.500 nan 8.210 nan 0.000 0.494 85 N N 5.997 124.773 118.700 0.126 0.000 2.401 85 N HA 0.115 4.856 4.740 0.003 0.000 0.255 85 N C 0.001 175.557 175.510 0.077 0.000 1.110 85 N CA 0.025 53.137 53.050 0.104 0.000 0.949 85 N CB 0.280 38.807 38.487 0.067 0.000 1.110 85 N HN 0.722 nan 8.380 nan 0.000 0.490 86 N N 3.183 121.934 118.700 0.086 0.000 2.598 86 N HA 0.167 4.909 4.740 0.003 0.000 0.295 86 N C -1.119 174.436 175.510 0.075 0.000 1.729 86 N CA -0.363 52.733 53.050 0.076 0.000 0.877 86 N CB 0.611 39.150 38.487 0.086 0.000 1.405 86 N HN 0.437 nan 8.380 nan 0.000 0.491 87 A N 0.509 123.363 122.820 0.057 0.000 3.158 87 A HA 0.485 4.807 4.320 0.003 0.000 0.217 87 A C 0.517 178.114 177.584 0.022 0.000 1.469 87 A CA -0.169 51.892 52.037 0.040 0.000 0.885 87 A CB 0.509 19.524 19.000 0.025 0.000 1.662 87 A HN 0.378 nan 8.150 nan 0.000 0.512 88 E N -0.713 119.491 120.200 0.007 0.000 2.472 88 E HA 0.472 4.824 4.350 0.003 0.000 0.196 88 E C 0.103 176.700 176.600 -0.005 0.000 1.033 88 E CA 0.673 57.073 56.400 0.000 0.000 0.886 88 E CB 0.610 30.306 29.700 -0.007 0.000 0.944 88 E HN 0.699 nan 8.360 nan 0.000 0.492 89 A N 0.956 123.771 122.820 -0.008 0.000 2.556 89 A HA 0.631 4.953 4.320 0.003 0.000 0.294 89 A C -2.769 174.808 177.584 -0.012 0.000 1.091 89 A CA -1.814 50.215 52.037 -0.014 0.000 0.704 89 A CB 0.902 19.888 19.000 -0.023 0.000 1.300 89 A HN -0.159 nan 8.150 nan 0.000 0.406 90 P HA 0.247 nan 4.420 nan 0.000 0.271 90 P C -0.880 176.412 177.300 -0.013 0.000 1.233 90 P CA -0.195 62.895 63.100 -0.017 0.000 0.789 90 P CB 0.430 32.116 31.700 -0.024 0.000 0.951 91 N N -1.246 117.454 118.700 0.000 0.000 2.708 91 N HA 0.434 5.176 4.740 0.003 0.000 0.257 91 N C -1.769 173.763 175.510 0.037 0.000 1.373 91 N CA -0.709 52.349 53.050 0.013 0.000 0.843 91 N CB 1.938 40.445 38.487 0.033 0.000 1.503 91 N HN 0.246 nan 8.380 nan 0.000 0.504 92 S N 0.947 116.672 115.700 0.041 0.000 2.511 92 S HA 0.249 4.721 4.470 0.003 0.000 0.233 92 S C -1.197 173.415 174.600 0.019 0.000 1.104 92 S CA -0.553 57.700 58.200 0.088 0.000 1.129 92 S CB 0.013 63.255 63.200 0.070 0.000 1.159 92 S HN 0.431 nan 8.310 nan 0.000 0.451 93 V N 5.542 125.380 119.914 -0.127 0.000 2.521 93 V HA 0.281 4.403 4.120 0.003 0.000 0.286 93 V C 0.370 176.191 176.094 -0.454 0.000 1.034 93 V CA -0.104 61.899 62.300 -0.495 0.000 1.045 93 V CB 0.195 31.291 31.823 -1.213 0.000 0.974 93 V HN 0.902 nan 8.190 nan 0.000 0.480 94 H N 5.224 124.032 119.070 -0.437 0.000 2.459 94 H HA 0.436 4.994 4.556 0.003 0.000 0.332 94 H C -0.566 174.502 175.328 -0.433 0.000 1.094 94 H CA -0.849 55.003 56.048 -0.328 0.000 1.224 94 H CB 1.324 30.977 29.762 -0.182 0.000 1.449 94 H HN 0.556 nan 8.280 nan 0.000 0.484 95 L N 6.862 127.527 121.223 -0.930 0.000 2.352 95 L HA 0.132 4.473 4.340 0.003 0.000 0.272 95 L C -0.453 175.944 176.870 -0.788 0.000 1.109 95 L CA -0.334 53.993 54.840 -0.856 0.000 0.952 95 L CB -1.162 40.233 42.059 -1.107 0.000 1.314 95 L HN 0.902 nan 8.230 nan 0.000 0.427 96 H N 4.249 122.998 119.070 -0.534 0.000 3.342 96 H HA 0.287 4.844 4.556 0.003 0.000 0.237 96 H C 1.104 176.411 175.328 -0.034 0.000 1.044 96 H CA 1.461 57.479 56.048 -0.050 0.000 1.436 96 H CB 0.052 29.716 29.762 -0.164 0.000 1.569 96 H HN 0.875 nan 8.280 nan 0.000 0.507 97 G N 3.071 111.792 108.800 -0.131 0.000 2.164 97 G HA2 -0.221 3.741 3.960 0.003 0.000 0.154 97 G HA3 -0.221 3.741 3.960 0.003 0.000 0.154 97 G C -0.055 174.733 174.900 -0.186 0.000 1.014 97 G CA -0.036 45.003 45.100 -0.101 0.000 0.683 97 G HN 0.776 nan 8.290 nan 0.000 0.500 98 S N 0.719 116.295 115.700 -0.206 0.000 2.454 98 S HA 0.609 5.081 4.470 0.003 0.000 0.306 98 S C 0.828 175.515 174.600 0.145 0.000 1.100 98 S CA -0.609 57.520 58.200 -0.119 0.000 1.087 98 S CB 0.124 63.235 63.200 -0.149 0.000 1.019 98 S HN 1.207 nan 8.310 nan 0.000 0.480 99 F N 3.026 123.011 119.950 0.058 0.000 2.798 99 F HA 0.407 4.936 4.527 0.003 0.000 0.324 99 F C 0.463 176.499 175.800 0.394 0.000 1.210 99 F CA -1.723 56.347 58.000 0.116 0.000 1.379 99 F CB -2.546 36.426 39.000 -0.046 0.000 1.368 99 F HN 0.284 nan 8.300 nan 0.000 0.565 100 S N 0.937 117.020 115.700 0.640 0.000 2.580 100 S HA 0.247 4.719 4.470 0.003 0.000 0.261 100 S C 0.589 175.520 174.600 0.552 0.000 1.366 100 S CA -0.600 57.944 58.200 0.574 0.000 0.996 100 S CB 0.414 63.947 63.200 0.554 0.000 0.902 100 S HN 0.437 nan 8.310 nan 0.000 0.566 101 R N 0.677 121.394 120.500 0.363 0.000 2.679 101 R HA 0.419 4.760 4.340 0.003 0.000 0.269 101 R C 1.471 177.845 176.300 0.123 0.000 1.076 101 R CA 0.345 56.543 56.100 0.163 0.000 1.160 101 R CB -0.272 29.982 30.300 -0.077 0.000 1.054 101 R HN 0.709 nan 8.270 nan 0.000 0.507 102 A N 1.503 124.248 122.820 -0.126 0.000 1.978 102 A HA -0.150 4.172 4.320 0.003 0.000 0.220 102 A C 1.819 179.300 177.584 -0.172 0.000 1.170 102 A CA 1.923 53.781 52.037 -0.298 0.000 0.636 102 A CB -0.813 17.847 19.000 -0.567 0.000 0.810 102 A HN 0.737 nan 8.150 nan 0.000 0.448 103 A N -2.331 120.307 122.820 -0.303 0.000 2.238 103 A HA 0.401 4.723 4.320 0.003 0.000 0.208 103 A C 0.926 178.314 177.584 -0.327 0.000 1.177 103 A CA 0.548 52.359 52.037 -0.378 0.000 0.804 103 A CB -0.359 18.319 19.000 -0.537 0.000 0.823 103 A HN 0.431 nan 8.150 nan 0.000 0.482 104 F N -1.945 118.107 119.950 0.171 0.000 2.798 104 F HA 0.212 4.741 4.527 0.003 0.000 0.328 104 F C 1.122 177.119 175.800 0.328 0.000 1.098 104 F CA -0.778 57.381 58.000 0.264 0.000 1.172 104 F CB 0.151 39.193 39.000 0.069 0.000 1.072 104 F HN 0.194 nan 8.300 nan 0.000 0.555 105 D N 0.352 121.005 120.400 0.422 0.000 2.349 105 D HA 0.147 4.789 4.640 0.003 0.000 0.215 105 D C 1.874 178.437 176.300 0.438 0.000 1.016 105 D CA 1.126 55.389 54.000 0.439 0.000 0.870 105 D CB 0.124 41.247 40.800 0.538 0.000 0.917 105 D HN 0.285 nan 8.370 nan 0.000 0.524 106 G N 0.866 109.891 108.800 0.373 0.000 2.212 106 G HA2 -0.286 3.675 3.960 0.003 0.000 0.255 106 G HA3 -0.286 3.675 3.960 0.003 0.000 0.255 106 G C 0.239 175.218 174.900 0.133 0.000 1.062 106 G CA -0.010 45.256 45.100 0.277 0.000 0.815 106 G HN 0.403 nan 8.290 nan 0.000 0.497 107 W N -0.224 121.047 121.300 -0.049 0.000 2.687 107 W HA 0.058 4.719 4.660 0.003 0.000 0.330 107 W C 1.140 177.541 176.519 -0.196 0.000 1.099 107 W CA 0.756 57.992 57.345 -0.182 0.000 1.337 107 W CB 0.299 29.669 29.460 -0.148 0.000 1.164 107 W HN 0.636 nan 8.180 nan 0.000 0.568 108 A N 4.058 126.236 122.820 -1.070 0.000 1.883 108 A HA -0.268 4.053 4.320 0.003 0.000 0.217 108 A C 1.851 179.124 177.584 -0.518 0.000 1.186 108 A CA 2.106 53.677 52.037 -0.777 0.000 0.624 108 A CB -0.549 17.912 19.000 -0.899 0.000 0.822 108 A HN 0.806 nan 8.150 nan 0.000 0.444 109 E N -0.169 119.666 120.200 -0.607 0.000 2.250 109 E HA -0.051 4.301 4.350 0.003 0.000 0.192 109 E C 0.157 176.808 176.600 0.085 0.000 0.986 109 E CA 0.318 56.636 56.400 -0.138 0.000 0.849 109 E CB -0.357 29.361 29.700 0.031 0.000 0.797 109 E HN 0.747 nan 8.360 nan 0.000 0.482 110 D N 1.249 121.822 120.400 0.289 0.000 2.433 110 D HA 0.042 4.684 4.640 0.003 0.000 0.274 110 D C -0.596 175.763 176.300 0.099 0.000 1.344 110 D CA 0.270 54.403 54.000 0.222 0.000 0.989 110 D CB 0.050 41.025 40.800 0.292 0.000 1.116 110 D HN -0.088 nan 8.370 nan 0.000 0.533 111 I N 2.307 122.901 120.570 0.039 0.000 3.457 111 I HA 0.550 4.721 4.170 0.003 0.000 0.307 111 I C -0.614 175.467 176.117 -0.060 0.000 1.138 111 I CA -0.534 60.765 61.300 -0.000 0.000 0.974 111 I CB 2.645 40.633 38.000 -0.020 0.000 1.324 111 I HN 0.290 nan 8.210 nan 0.000 0.485 112 T N 2.238 116.757 114.554 -0.059 0.000 3.109 112 T HA 0.367 4.719 4.350 0.003 0.000 0.311 112 T C -0.561 174.095 174.700 -0.074 0.000 1.011 112 T CA -0.620 61.415 62.100 -0.109 0.000 1.026 112 T CB 1.401 70.233 68.868 -0.059 0.000 1.047 112 T HN 0.452 nan 8.240 nan 0.000 0.448 113 E N 3.094 123.232 120.200 -0.102 0.000 3.363 113 E HA 0.228 4.580 4.350 0.003 0.000 0.481 113 E C -1.852 174.728 176.600 -0.032 0.000 0.318 113 E CA -1.193 55.176 56.400 -0.052 0.000 2.823 113 E CB -0.769 28.904 29.700 -0.046 0.000 2.283 113 E HN 0.243 nan 8.360 nan 0.000 0.441 114 P HA 0.079 nan 4.420 nan 0.000 0.271 114 P C 0.180 177.471 177.300 -0.015 0.000 1.535 114 P CA 0.181 63.282 63.100 0.002 0.000 0.820 114 P CB -0.570 31.142 31.700 0.019 0.000 1.606 115 G N -0.130 108.629 108.800 -0.068 0.000 2.855 115 G HA2 0.021 3.982 3.960 0.003 0.000 0.248 115 G HA3 0.021 3.982 3.960 0.003 0.000 0.248 115 G C 0.692 175.531 174.900 -0.101 0.000 1.243 115 G CA -0.037 44.964 45.100 -0.165 0.000 0.881 115 G HN 0.158 nan 8.290 nan 0.000 0.598 116 S N -1.073 114.548 115.700 -0.131 0.000 2.787 116 S HA 0.253 4.725 4.470 0.003 0.000 0.255 116 S C -0.562 174.188 174.600 0.251 0.000 1.051 116 S CA -0.103 58.178 58.200 0.134 0.000 1.124 116 S CB 0.394 63.801 63.200 0.345 0.000 1.104 116 S HN 0.845 nan 8.310 nan 0.000 0.623 117 F N 0.200 120.133 119.950 -0.028 0.000 3.588 117 F HA 0.767 5.296 4.527 0.003 0.000 0.396 117 F C -0.968 174.816 175.800 -0.026 0.000 1.213 117 F CA -0.990 56.996 58.000 -0.023 0.000 1.387 117 F CB 0.119 39.120 39.000 0.002 0.000 2.059 117 F HN -0.164 nan 8.300 nan 0.000 0.754 118 K N 2.053 122.415 120.400 -0.063 0.000 2.265 118 K HA 0.314 4.636 4.320 0.003 0.000 0.320 118 K C -2.169 174.214 176.600 -0.362 0.000 1.661 118 K CA -0.190 56.008 56.287 -0.149 0.000 0.952 118 K CB 0.363 32.763 32.500 -0.166 0.000 1.415 118 K HN 0.718 nan 8.250 nan 0.000 0.449 119 D N 0.253 120.420 120.400 -0.389 0.000 2.661 119 D HA 0.384 5.026 4.640 0.003 0.000 0.228 119 D C -1.132 174.868 176.300 -0.500 0.000 1.183 119 D CA -0.444 53.237 54.000 -0.531 0.000 0.844 119 D CB 1.111 41.802 40.800 -0.181 0.000 1.555 119 D HN 0.069 nan 8.370 nan 0.000 0.453 120 Y N 0.517 120.721 120.300 -0.160 0.000 2.352 120 Y HA 0.452 5.004 4.550 0.003 0.000 0.326 120 Y C -0.707 174.594 175.900 -0.998 0.000 1.166 120 Y CA -0.735 57.063 58.100 -0.503 0.000 1.182 120 Y CB 0.985 39.191 38.460 -0.423 0.000 1.216 120 Y HN 0.370 nan 8.280 nan 0.000 0.474 121 Y N 2.902 122.202 120.300 -1.666 0.000 2.349 121 Y HA 0.428 4.980 4.550 0.003 0.000 0.324 121 Y C -1.688 173.679 175.900 -0.889 0.000 1.005 121 Y CA -1.135 56.154 58.100 -1.351 0.000 1.240 121 Y CB 0.500 37.915 38.460 -1.740 0.000 1.117 121 Y HN 0.565 nan 8.280 nan 0.000 0.463 122 Y N 7.212 127.559 120.300 0.078 0.000 2.342 122 Y HA 0.356 4.908 4.550 0.003 0.000 0.334 122 Y C -1.951 174.094 175.900 0.241 0.000 1.067 122 Y CA -2.652 55.531 58.100 0.139 0.000 1.128 122 Y CB 1.097 39.554 38.460 -0.005 0.000 1.200 122 Y HN 0.499 nan 8.280 nan 0.000 0.464 123 P HA -0.090 nan 4.420 nan 0.000 0.214 123 P C -0.608 176.880 177.300 0.313 0.000 1.162 123 P CA 1.115 64.445 63.100 0.384 0.000 0.871 123 P CB 0.322 32.357 31.700 0.558 0.000 0.783 124 N N -0.806 118.054 118.700 0.266 0.000 2.771 124 N HA -0.123 4.619 4.740 0.003 0.000 0.249 124 N C -0.451 175.122 175.510 0.104 0.000 1.069 124 N CA 0.500 53.629 53.050 0.132 0.000 0.688 124 N CB -1.331 37.221 38.487 0.109 0.000 0.928 124 N HN 0.382 nan 8.380 nan 0.000 0.551 125 R N -0.995 119.569 120.500 0.106 0.000 2.642 125 R HA 0.220 4.562 4.340 0.003 0.000 0.435 125 R C 0.096 176.356 176.300 -0.066 0.000 1.046 125 R CA -0.206 55.942 56.100 0.079 0.000 1.103 125 R CB 0.348 30.771 30.300 0.207 0.000 1.425 125 R HN 0.329 nan 8.270 nan 0.000 0.586 126 Q N 1.207 120.872 119.800 -0.224 0.000 2.180 126 Q HA 0.371 4.713 4.340 0.003 0.000 0.241 126 Q C -0.119 175.787 176.000 -0.155 0.000 0.970 126 Q CA -0.664 54.968 55.803 -0.287 0.000 0.919 126 Q CB 1.435 29.884 28.738 -0.480 0.000 1.222 126 Q HN 0.227 nan 8.270 nan 0.000 0.482 127 S N 0.156 115.772 115.700 -0.140 0.000 2.560 127 S HA 0.162 4.634 4.470 0.003 0.000 0.276 127 S C -0.002 174.553 174.600 -0.075 0.000 1.350 127 S CA -0.516 57.627 58.200 -0.094 0.000 1.024 127 S CB 0.271 63.414 63.200 -0.094 0.000 0.864 127 S HN 0.672 nan 8.310 nan 0.000 0.536 128 A N 2.822 125.611 122.820 -0.052 0.000 2.496 128 A HA 0.430 4.752 4.320 0.003 0.000 0.278 128 A C 0.745 178.316 177.584 -0.023 0.000 1.137 128 A CA -0.470 51.547 52.037 -0.034 0.000 0.805 128 A CB -0.706 18.277 19.000 -0.028 0.000 1.077 128 A HN 0.888 nan 8.150 nan 0.000 0.513 129 R N 0.667 121.159 120.500 -0.013 0.000 2.764 129 R HA 0.623 4.964 4.340 0.003 0.000 0.270 129 R C -1.158 175.161 176.300 0.031 0.000 1.014 129 R CA -0.727 55.371 56.100 -0.002 0.000 0.904 129 R CB 0.729 31.012 30.300 -0.029 0.000 1.236 129 R HN 0.206 nan 8.270 nan 0.000 0.466 130 T N 2.831 117.407 114.554 0.037 0.000 2.737 130 T HA 0.314 4.665 4.350 0.003 0.000 0.296 130 T C -0.078 174.687 174.700 0.109 0.000 0.922 130 T CA -0.239 61.903 62.100 0.070 0.000 1.079 130 T CB 0.099 68.985 68.868 0.030 0.000 0.892 130 T HN 0.238 nan 8.240 nan 0.000 0.514 131 L N 3.474 124.799 121.223 0.171 0.000 2.492 131 L HA 0.809 5.150 4.340 0.003 0.000 0.263 131 L C -0.353 176.761 176.870 0.406 0.000 1.062 131 L CA -0.844 54.119 54.840 0.206 0.000 0.817 131 L CB 0.767 42.780 42.059 -0.078 0.000 1.441 131 L HN 0.703 nan 8.230 nan 0.000 0.493 132 W N 0.123 121.445 121.300 0.037 0.000 3.571 132 W HA 0.416 5.077 4.660 0.003 0.000 0.294 132 W C -2.127 174.489 176.519 0.163 0.000 1.257 132 W CA -1.645 55.778 57.345 0.131 0.000 1.206 132 W CB -0.180 29.306 29.460 0.042 0.000 1.325 132 W HN 0.563 nan 8.180 nan 0.000 0.546 133 Y N 1.509 121.761 120.300 -0.081 0.000 2.360 133 Y HA 0.777 5.328 4.550 0.003 0.000 0.337 133 Y C -0.230 175.585 175.900 -0.141 0.000 1.039 133 Y CA -0.797 57.104 58.100 -0.332 0.000 1.109 133 Y CB 1.324 39.531 38.460 -0.422 0.000 1.201 133 Y HN 0.667 nan 8.280 nan 0.000 0.458 134 H N -0.746 118.112 119.070 -0.354 0.000 2.948 134 H HA 0.442 5.000 4.556 0.003 0.000 0.315 134 H C -1.917 173.372 175.328 -0.066 0.000 1.360 134 H CA -1.298 54.630 56.048 -0.199 0.000 1.125 134 H CB 1.228 30.737 29.762 -0.423 0.000 1.844 134 H HN 0.646 nan 8.280 nan 0.000 0.529 135 D N -0.915 119.510 120.400 0.042 0.000 2.341 135 D HA 0.129 4.771 4.640 0.003 0.000 0.245 135 D C -0.125 176.140 176.300 -0.057 0.000 1.106 135 D CA 0.075 54.064 54.000 -0.018 0.000 0.905 135 D CB 0.569 41.357 40.800 -0.021 0.000 1.202 135 D HN 0.684 nan 8.370 nan 0.000 0.426 136 H N 1.677 120.680 119.070 -0.112 0.000 2.865 136 H HA 0.341 4.899 4.556 0.003 0.000 0.247 136 H C -0.891 174.353 175.328 -0.139 0.000 1.181 136 H CA -0.346 55.627 56.048 -0.124 0.000 0.975 136 H CB 0.249 29.934 29.762 -0.128 0.000 1.899 136 H HN 0.431 nan 8.280 nan 0.000 0.651 137 A N 1.753 124.579 122.820 0.011 0.000 2.515 137 A HA 0.090 4.411 4.320 0.003 0.000 0.263 137 A C 0.916 178.450 177.584 -0.083 0.000 1.096 137 A CA -0.195 51.819 52.037 -0.038 0.000 0.769 137 A CB -0.531 18.445 19.000 -0.040 0.000 1.040 137 A HN 0.616 nan 8.150 nan 0.000 0.505 138 M N 3.620 123.126 119.600 -0.155 0.000 2.323 138 M HA -0.066 4.415 4.480 0.003 0.000 0.386 138 M C 0.787 176.985 176.300 -0.170 0.000 1.525 138 M CA 1.812 56.953 55.300 -0.265 0.000 0.914 138 M CB -0.815 31.535 32.600 -0.416 0.000 2.042 138 M HN 1.023 nan 8.290 nan 0.000 0.483 139 H N 1.930 120.882 119.070 -0.196 0.000 4.123 139 H HA -0.210 4.348 4.556 0.003 0.000 0.146 139 H C 0.503 175.705 175.328 -0.209 0.000 0.800 139 H CA 1.261 57.168 56.048 -0.234 0.000 1.256 139 H CB -1.430 28.208 29.762 -0.206 0.000 0.848 139 H HN 0.865 nan 8.280 nan 0.000 0.462 140 I N -2.261 118.284 120.570 -0.040 0.000 3.817 140 I HA 0.278 4.450 4.170 0.003 0.000 0.325 140 I C 1.112 177.182 176.117 -0.078 0.000 1.550 140 I CA -0.022 61.239 61.300 -0.065 0.000 1.100 140 I CB 0.734 38.705 38.000 -0.048 0.000 1.216 140 I HN -0.070 nan 8.210 nan 0.000 0.481 141 T N 1.288 115.785 114.554 -0.095 0.000 2.788 141 T HA -0.064 4.288 4.350 0.003 0.000 0.268 141 T C 2.152 176.799 174.700 -0.088 0.000 1.044 141 T CA 1.863 63.899 62.100 -0.107 0.000 1.139 141 T CB -0.016 68.740 68.868 -0.186 0.000 0.867 141 T HN 0.618 nan 8.240 nan 0.000 0.454 142 A N 1.542 124.301 122.820 -0.101 0.000 1.858 142 A HA -0.140 4.181 4.320 0.003 0.000 0.216 142 A C 2.224 179.745 177.584 -0.106 0.000 1.190 142 A CA 2.000 53.970 52.037 -0.113 0.000 0.617 142 A CB -0.588 18.324 19.000 -0.146 0.000 0.827 142 A HN 0.473 nan 8.150 nan 0.000 0.443 143 E N -0.174 119.959 120.200 -0.111 0.000 2.158 143 E HA -0.090 4.262 4.350 0.003 0.000 0.191 143 E C 1.801 178.389 176.600 -0.021 0.000 0.982 143 E CA 1.106 57.464 56.400 -0.070 0.000 0.823 143 E CB -0.166 29.477 29.700 -0.095 0.000 0.766 143 E HN 0.517 nan 8.360 nan 0.000 0.468 144 N N 0.138 118.807 118.700 -0.051 0.000 2.106 144 N HA -0.074 4.668 4.740 0.003 0.000 0.188 144 N C 1.494 176.955 175.510 -0.083 0.000 1.029 144 N CA 1.591 54.599 53.050 -0.071 0.000 0.848 144 N CB -0.475 37.968 38.487 -0.073 0.000 1.007 144 N HN 0.276 nan 8.380 nan 0.000 0.423 145 A N -0.445 122.350 122.820 -0.041 0.000 1.968 145 A HA -0.123 4.199 4.320 0.003 0.000 0.217 145 A C 2.117 179.691 177.584 -0.017 0.000 1.169 145 A CA 0.800 52.828 52.037 -0.015 0.000 0.638 145 A CB -0.792 18.233 19.000 0.043 0.000 0.812 145 A HN 0.417 nan 8.150 nan 0.000 0.446 146 Y N 0.512 120.717 120.300 -0.158 0.000 2.200 146 Y HA -0.092 4.460 4.550 0.003 0.000 0.290 146 Y C 2.176 177.950 175.900 -0.210 0.000 1.137 146 Y CA 1.746 59.720 58.100 -0.210 0.000 1.163 146 Y CB -0.174 38.106 38.460 -0.299 0.000 0.988 146 Y HN 0.206 nan 8.280 nan 0.000 0.518 147 R N -0.434 119.970 120.500 -0.160 0.000 2.323 147 R HA 0.111 4.453 4.340 0.003 0.000 0.198 147 R C 1.070 177.234 176.300 -0.226 0.000 0.988 147 R CA 0.761 56.726 56.100 -0.225 0.000 1.041 147 R CB -0.196 30.035 30.300 -0.114 0.000 0.926 147 R HN 0.652 nan 8.270 nan 0.000 0.476 148 G N -0.136 108.526 108.800 -0.229 0.000 2.421 148 G HA2 -0.220 3.742 3.960 0.003 0.000 0.188 148 G HA3 -0.220 3.742 3.960 0.003 0.000 0.188 148 G C 0.181 174.935 174.900 -0.243 0.000 1.001 148 G CA -0.654 44.314 45.100 -0.220 0.000 0.693 148 G HN 0.302 nan 8.290 nan 0.000 0.479 149 Q N 1.299 120.914 119.800 -0.307 0.000 3.223 149 Q HA 0.588 4.930 4.340 0.003 0.000 0.299 149 Q C 0.324 176.252 176.000 -0.120 0.000 1.385 149 Q CA 0.537 56.013 55.803 -0.545 0.000 0.942 149 Q CB 0.059 28.434 28.738 -0.604 0.000 1.748 149 Q HN 0.781 nan 8.270 nan 0.000 0.523 150 A N -0.010 122.812 122.820 0.003 0.000 2.587 150 A HA 0.962 5.283 4.320 0.003 0.000 0.293 150 A C -0.571 177.002 177.584 -0.019 0.000 1.087 150 A CA -0.224 51.879 52.037 0.110 0.000 0.692 150 A CB 1.982 21.118 19.000 0.226 0.000 1.291 150 A HN 0.406 nan 8.150 nan 0.000 0.407 151 G N -0.262 108.437 108.800 -0.169 0.000 2.411 151 G HA2 0.524 4.486 3.960 0.003 0.000 0.295 151 G HA3 0.524 4.486 3.960 0.003 0.000 0.295 151 G C -1.576 173.402 174.900 0.130 0.000 1.542 151 G CA -0.701 44.332 45.100 -0.112 0.000 0.814 151 G HN 0.815 nan 8.290 nan 0.000 0.557 152 L N 0.270 121.674 121.223 0.302 0.000 2.453 152 L HA 0.693 5.035 4.340 0.003 0.000 0.261 152 L C -0.630 176.575 176.870 0.559 0.000 1.179 152 L CA -0.110 54.944 54.840 0.355 0.000 0.813 152 L CB 1.260 43.413 42.059 0.156 0.000 1.110 152 L HN 0.699 nan 8.230 nan 0.000 0.466 153 Y N 2.814 123.280 120.300 0.277 0.000 2.552 153 Y HA 0.501 5.053 4.550 0.003 0.000 0.337 153 Y C -1.037 174.906 175.900 0.072 0.000 1.094 153 Y CA -1.270 56.926 58.100 0.160 0.000 1.028 153 Y CB 1.711 40.159 38.460 -0.021 0.000 1.321 153 Y HN 0.510 nan 8.280 nan 0.000 0.456 154 M N 6.505 126.201 119.600 0.159 0.000 2.271 154 M HA 0.322 4.803 4.480 0.003 0.000 0.285 154 M C -1.997 174.348 176.300 0.076 0.000 1.059 154 M CA -0.937 54.439 55.300 0.126 0.000 0.940 154 M CB 2.277 34.903 32.600 0.043 0.000 1.636 154 M HN 0.517 nan 8.290 nan 0.000 0.460 155 L N 3.579 124.860 121.223 0.098 0.000 2.264 155 L HA 0.599 4.941 4.340 0.003 0.000 0.289 155 L C 0.262 177.127 176.870 -0.009 0.000 1.044 155 L CA 0.373 55.236 54.840 0.038 0.000 0.807 155 L CB 1.392 43.461 42.059 0.017 0.000 1.192 155 L HN 0.842 nan 8.230 nan 0.000 0.425 156 T N 0.424 114.956 114.554 -0.037 0.000 2.948 156 T HA 0.642 4.994 4.350 0.003 0.000 0.285 156 T C -0.820 173.852 174.700 -0.047 0.000 1.019 156 T CA -0.729 61.344 62.100 -0.046 0.000 1.013 156 T CB 1.641 70.469 68.868 -0.067 0.000 1.117 156 T HN 0.527 nan 8.240 nan 0.000 0.533 157 D N 1.093 121.465 120.400 -0.047 0.000 2.452 157 D HA 0.360 5.002 4.640 0.003 0.000 0.226 157 D C -2.289 173.983 176.300 -0.046 0.000 1.366 157 D CA -1.900 52.075 54.000 -0.041 0.000 0.986 157 D CB 2.121 42.900 40.800 -0.034 0.000 1.420 157 D HN 0.181 nan 8.370 nan 0.000 0.583 158 P HA -0.049 nan 4.420 nan 0.000 0.218 158 P C 1.156 178.434 177.300 -0.037 0.000 1.149 158 P CA 1.111 64.180 63.100 -0.052 0.000 0.817 158 P CB 0.321 31.994 31.700 -0.045 0.000 0.785 159 A N 0.325 123.129 122.820 -0.027 0.000 1.978 159 A HA -0.200 4.121 4.320 0.003 0.000 0.220 159 A C 1.874 179.446 177.584 -0.019 0.000 1.170 159 A CA 1.619 53.644 52.037 -0.019 0.000 0.636 159 A CB -0.755 18.236 19.000 -0.015 0.000 0.810 159 A HN 0.150 nan 8.150 nan 0.000 0.448 160 E N -0.446 119.740 120.200 -0.024 0.000 2.415 160 E HA -0.018 4.333 4.350 0.003 0.000 0.197 160 E C 0.792 177.379 176.600 -0.021 0.000 1.007 160 E CA 0.809 57.198 56.400 -0.020 0.000 0.890 160 E CB -0.622 29.066 29.700 -0.021 0.000 0.891 160 E HN 0.770 nan 8.360 nan 0.000 0.496 161 D N 1.224 121.603 120.400 -0.035 0.000 2.390 161 D HA -0.036 4.606 4.640 0.003 0.000 0.235 161 D C 0.388 176.665 176.300 -0.038 0.000 1.040 161 D CA 0.383 54.354 54.000 -0.048 0.000 0.923 161 D CB 0.012 40.764 40.800 -0.081 0.000 0.886 161 D HN 0.061 nan 8.370 nan 0.000 0.532 162 A N 0.651 123.457 122.820 -0.024 0.000 3.258 162 A HA 0.465 4.786 4.320 0.003 0.000 0.275 162 A C -0.389 177.193 177.584 -0.004 0.000 1.452 162 A CA -0.332 51.695 52.037 -0.015 0.000 1.120 162 A CB -0.363 18.630 19.000 -0.012 0.000 1.107 162 A HN 0.355 nan 8.150 nan 0.000 0.651 163 L N -0.117 121.105 121.223 -0.002 0.000 2.588 163 L HA 0.255 4.597 4.340 0.003 0.000 0.263 163 L C -0.154 176.722 176.870 0.010 0.000 0.935 163 L CA -0.799 54.047 54.840 0.009 0.000 0.891 163 L CB 2.048 44.118 42.059 0.018 0.000 1.318 163 L HN 0.322 nan 8.230 nan 0.000 0.409 164 N N 3.707 122.415 118.700 0.013 0.000 2.581 164 N HA 0.098 4.839 4.740 0.003 0.000 0.230 164 N C -0.122 175.400 175.510 0.019 0.000 1.310 164 N CA 0.075 53.131 53.050 0.011 0.000 0.886 164 N CB -0.415 38.077 38.487 0.009 0.000 1.205 164 N HN 0.431 nan 8.380 nan 0.000 0.488 165 L N 0.873 122.113 121.223 0.028 0.000 2.559 165 L HA 0.031 4.373 4.340 0.003 0.000 0.282 165 L C -1.506 175.379 176.870 0.026 0.000 1.232 165 L CA -1.173 53.692 54.840 0.042 0.000 0.885 165 L CB -0.293 41.797 42.059 0.052 0.000 1.131 165 L HN 0.015 nan 8.230 nan 0.000 0.498 166 P HA -0.131 nan 4.420 nan 0.000 0.212 166 P C 0.256 177.537 177.300 -0.033 0.000 0.974 166 P CA 0.669 63.741 63.100 -0.047 0.000 1.226 166 P CB 0.060 31.714 31.700 -0.077 0.000 1.258 167 S N 2.906 118.603 115.700 -0.004 0.000 2.815 167 S HA 0.171 4.643 4.470 0.003 0.000 0.254 167 S C 1.361 176.027 174.600 0.109 0.000 1.197 167 S CA -0.314 57.923 58.200 0.062 0.000 1.216 167 S CB -1.087 62.147 63.200 0.057 0.000 0.871 167 S HN 0.410 nan 8.310 nan 0.000 0.473 168 G N 2.533 111.324 108.800 -0.014 0.000 3.084 168 G HA2 0.171 4.133 3.960 0.003 0.000 0.254 168 G HA3 0.171 4.133 3.960 0.003 0.000 0.254 168 G C 0.244 175.114 174.900 -0.051 0.000 0.834 168 G CA -0.348 44.711 45.100 -0.068 0.000 1.999 168 G HN 0.725 nan 8.290 nan 0.000 0.611 169 Y N -0.764 119.507 120.300 -0.049 0.000 2.527 169 Y HA 0.356 4.908 4.550 0.003 0.000 0.461 169 Y C 1.710 177.604 175.900 -0.010 0.000 1.330 169 Y CA -0.564 57.516 58.100 -0.033 0.000 2.062 169 Y CB -0.364 38.080 38.460 -0.026 0.000 1.757 169 Y HN 0.404 nan 8.280 nan 0.000 0.696 170 G N -0.798 107.965 108.800 -0.062 0.000 2.225 170 G HA2 -0.420 3.542 3.960 0.003 0.000 0.272 170 G HA3 -0.420 3.542 3.960 0.003 0.000 0.272 170 G C 0.327 175.184 174.900 -0.072 0.000 0.996 170 G CA 0.710 45.740 45.100 -0.116 0.000 0.710 170 G HN 0.854 nan 8.290 nan 0.000 0.522 171 E N -1.970 118.190 120.200 -0.067 0.000 1.821 171 E HA -0.207 4.145 4.350 0.003 0.000 0.172 171 E C 0.809 177.318 176.600 -0.153 0.000 1.277 171 E CA 0.585 56.918 56.400 -0.112 0.000 0.613 171 E CB -1.287 28.340 29.700 -0.122 0.000 1.032 171 E HN 0.589 nan 8.360 nan 0.000 0.289 172 F N -0.792 119.038 119.950 -0.199 0.000 2.731 172 F HA 0.108 4.636 4.527 0.002 0.000 0.298 172 F C 1.784 177.478 175.800 -0.177 0.000 1.106 172 F CA 0.156 58.048 58.000 -0.179 0.000 1.329 172 F CB 0.479 39.368 39.000 -0.184 0.000 1.100 172 F HN 0.089 nan 8.300 nan 0.000 0.592 173 D N 0.366 120.757 120.400 -0.016 0.000 2.077 173 D HA -0.056 4.586 4.640 0.003 0.000 0.196 173 D C 0.001 176.209 176.300 -0.153 0.000 0.986 173 D CA 1.592 55.547 54.000 -0.075 0.000 0.829 173 D CB 0.247 40.965 40.800 -0.136 0.000 0.983 173 D HN 0.047 nan 8.370 nan 0.000 0.453 174 I N 0.143 120.555 120.570 -0.264 0.000 2.564 174 I HA 0.194 4.366 4.170 0.003 0.000 0.263 174 I C -2.811 173.021 176.117 -0.474 0.000 1.298 174 I CA -1.630 59.383 61.300 -0.479 0.000 1.157 174 I CB 1.745 39.189 38.000 -0.927 0.000 1.461 174 I HN -0.185 nan 8.210 nan 0.000 0.463 175 P HA 0.482 nan 4.420 nan 0.000 0.287 175 P C -0.783 176.356 177.300 -0.269 0.000 1.270 175 P CA -0.597 62.335 63.100 -0.280 0.000 0.844 175 P CB 1.750 33.322 31.700 -0.213 0.000 1.068 176 M N 2.297 121.762 119.600 -0.225 0.000 3.114 176 M HA 0.229 4.711 4.480 0.003 0.000 0.386 176 M C 0.348 176.611 176.300 -0.062 0.000 1.417 176 M CA -0.618 54.593 55.300 -0.149 0.000 0.785 176 M CB -0.464 31.955 32.600 -0.303 0.000 1.413 176 M HN 0.335 nan 8.290 nan 0.000 0.498 177 I N 0.702 121.208 120.570 -0.107 0.000 2.587 177 I HA 0.251 4.422 4.170 0.003 0.000 0.284 177 I C -0.945 175.104 176.117 -0.112 0.000 1.134 177 I CA -0.015 61.206 61.300 -0.131 0.000 1.410 177 I CB 0.419 38.330 38.000 -0.148 0.000 1.392 177 I HN 0.223 nan 8.210 nan 0.000 0.545 178 L N 7.386 128.525 121.223 -0.141 0.000 2.307 178 L HA 0.631 4.972 4.340 0.003 0.000 0.282 178 L C 0.398 177.248 176.870 -0.034 0.000 1.051 178 L CA -0.501 54.252 54.840 -0.144 0.000 0.804 178 L CB 1.539 43.345 42.059 -0.422 0.000 1.197 178 L HN 0.802 nan 8.230 nan 0.000 0.431 179 T N -1.182 113.409 114.554 0.062 0.000 2.883 179 T HA 0.582 4.934 4.350 0.003 0.000 0.296 179 T C -0.565 174.312 174.700 0.295 0.000 1.117 179 T CA -0.847 61.314 62.100 0.101 0.000 1.006 179 T CB 1.999 70.805 68.868 -0.104 0.000 1.191 179 T HN 0.429 nan 8.240 nan 0.000 0.508 180 S N 0.568 116.430 115.700 0.270 0.000 2.673 180 S HA 0.501 4.973 4.470 0.003 0.000 0.256 180 S C -1.011 173.805 174.600 0.361 0.000 1.141 180 S CA -0.805 57.587 58.200 0.320 0.000 1.109 180 S CB 0.002 63.345 63.200 0.239 0.000 1.101 180 S HN 0.831 nan 8.310 nan 0.000 0.471 181 K N 2.404 123.032 120.400 0.380 0.000 2.279 181 K HA 0.586 4.908 4.320 0.003 0.000 0.238 181 K C -0.888 175.845 176.600 0.222 0.000 1.084 181 K CA -1.123 55.387 56.287 0.371 0.000 0.885 181 K CB 1.341 33.751 32.500 -0.149 0.000 1.319 181 K HN 0.553 nan 8.250 nan 0.000 0.494 182 Q N 0.346 120.218 119.800 0.119 0.000 2.421 182 Q HA 0.415 4.756 4.340 0.003 0.000 0.280 182 Q C -1.918 173.914 176.000 -0.280 0.000 1.085 182 Q CA -0.747 55.066 55.803 0.016 0.000 0.807 182 Q CB 1.709 30.538 28.738 0.150 0.000 1.405 182 Q HN 0.536 nan 8.270 nan 0.000 0.419 183 Y N 0.182 120.530 120.300 0.079 0.000 2.457 183 Y HA 0.290 4.842 4.550 0.003 0.000 0.343 183 Y C 0.386 176.264 175.900 -0.037 0.000 0.994 183 Y CA -0.718 57.355 58.100 -0.045 0.000 1.031 183 Y CB 2.211 40.511 38.460 -0.266 0.000 1.246 183 Y HN 0.717 nan 8.280 nan 0.000 0.449 184 T N -1.352 113.269 114.554 0.112 0.000 2.701 184 T HA 0.316 4.668 4.350 0.003 0.000 0.303 184 T C 1.419 176.150 174.700 0.053 0.000 1.030 184 T CA 0.026 62.169 62.100 0.073 0.000 1.010 184 T CB 0.952 69.852 68.868 0.054 0.000 1.007 184 T HN 0.813 nan 8.240 nan 0.000 0.532 185 A N 1.851 124.705 122.820 0.057 0.000 1.883 185 A HA -0.170 4.152 4.320 0.003 0.000 0.217 185 A C 2.154 179.763 177.584 0.042 0.000 1.186 185 A CA 2.056 54.129 52.037 0.060 0.000 0.624 185 A CB -1.609 17.426 19.000 0.059 0.000 0.822 185 A HN 1.049 nan 8.150 nan 0.000 0.444 186 N N -1.847 116.872 118.700 0.031 0.000 2.520 186 N HA 0.255 4.997 4.740 0.003 0.000 0.185 186 N C 1.013 176.521 175.510 -0.003 0.000 1.068 186 N CA 1.237 54.300 53.050 0.022 0.000 0.911 186 N CB -0.105 38.396 38.487 0.022 0.000 0.961 186 N HN 0.785 nan 8.380 nan 0.000 0.446 187 G N -0.948 107.830 108.800 -0.038 0.000 2.163 187 G HA2 -0.272 3.690 3.960 0.003 0.000 0.213 187 G HA3 -0.272 3.690 3.960 0.003 0.000 0.213 187 G C -0.393 174.490 174.900 -0.029 0.000 0.991 187 G CA -0.158 44.859 45.100 -0.139 0.000 0.653 187 G HN 0.492 nan 8.290 nan 0.000 0.518 188 N N 0.268 118.992 118.700 0.040 0.000 2.483 188 N HA 0.500 5.242 4.740 0.003 0.000 0.269 188 N C 0.764 176.340 175.510 0.110 0.000 1.209 188 N CA -0.543 52.551 53.050 0.074 0.000 0.969 188 N CB 0.516 39.025 38.487 0.037 0.000 1.173 188 N HN 0.230 nan 8.380 nan 0.000 0.475 189 L N 1.672 122.927 121.223 0.053 0.000 2.455 189 L HA 0.074 4.416 4.340 0.003 0.000 0.272 189 L C -0.039 176.844 176.870 0.022 0.000 1.174 189 L CA -0.372 54.426 54.840 -0.071 0.000 0.869 189 L CB 0.618 42.587 42.059 -0.151 0.000 1.130 189 L HN 0.228 nan 8.230 nan 0.000 0.474 190 V N 2.502 122.453 119.914 0.062 0.000 2.555 190 V HA 0.047 4.168 4.120 0.003 0.000 0.286 190 V C 0.729 176.904 176.094 0.135 0.000 1.044 190 V CA -0.545 61.836 62.300 0.134 0.000 1.026 190 V CB 1.238 33.178 31.823 0.196 0.000 0.981 190 V HN 0.863 nan 8.190 nan 0.000 0.480 191 T N 0.570 115.147 114.554 0.040 0.000 2.779 191 T HA 0.085 4.437 4.350 0.003 0.000 0.296 191 T C 1.316 175.864 174.700 -0.254 0.000 0.938 191 T CA 0.153 62.197 62.100 -0.093 0.000 1.119 191 T CB 0.918 69.753 68.868 -0.055 0.000 0.891 191 T HN 0.943 nan 8.240 nan 0.000 0.526 192 T N 0.868 114.966 114.554 -0.761 0.000 3.139 192 T HA -0.096 4.256 4.350 0.003 0.000 0.267 192 T C 0.599 175.111 174.700 -0.312 0.000 1.164 192 T CA 0.038 61.628 62.100 -0.851 0.000 1.075 192 T CB -0.704 67.419 68.868 -1.240 0.000 0.904 192 T HN 0.599 nan 8.240 nan 0.000 0.540 193 N N 2.385 120.961 118.700 -0.207 0.000 2.427 193 N HA 0.385 5.127 4.740 0.003 0.000 0.269 193 N C 1.110 176.581 175.510 -0.064 0.000 1.235 193 N CA 1.069 54.056 53.050 -0.104 0.000 0.934 193 N CB 0.485 38.926 38.487 -0.077 0.000 1.121 193 N HN 0.642 nan 8.380 nan 0.000 0.480 194 G N 0.948 109.716 108.800 -0.054 0.000 2.145 194 G HA2 -0.200 3.762 3.960 0.003 0.000 0.176 194 G HA3 -0.200 3.762 3.960 0.003 0.000 0.176 194 G C -0.366 174.468 174.900 -0.110 0.000 1.013 194 G CA -0.475 44.584 45.100 -0.067 0.000 0.689 194 G HN 0.535 nan 8.290 nan 0.000 0.506 195 E N -0.109 120.005 120.200 -0.144 0.000 2.185 195 E HA 0.567 4.919 4.350 0.003 0.000 0.261 195 E C 0.580 176.975 176.600 -0.342 0.000 0.879 195 E CA -0.730 55.563 56.400 -0.179 0.000 0.756 195 E CB 1.528 31.181 29.700 -0.078 0.000 1.152 195 E HN 0.203 nan 8.360 nan 0.000 0.416 196 L N 4.309 125.313 121.223 -0.365 0.000 2.575 196 L HA 0.151 4.493 4.340 0.003 0.000 0.228 196 L C 1.041 177.785 176.870 -0.211 0.000 1.075 196 L CA 0.208 54.771 54.840 -0.461 0.000 0.867 196 L CB 0.310 42.133 42.059 -0.393 0.000 1.097 196 L HN 0.295 nan 8.230 nan 0.000 0.485 197 N N -0.870 117.706 118.700 -0.206 0.000 2.358 197 N HA 0.118 4.859 4.740 0.003 0.000 0.209 197 N C -0.052 175.349 175.510 -0.182 0.000 1.033 197 N CA 0.474 53.418 53.050 -0.177 0.000 1.021 197 N CB 0.131 38.444 38.487 -0.291 0.000 1.244 197 N HN -0.075 nan 8.380 nan 0.000 0.523 198 S N -0.872 114.536 115.700 -0.486 0.000 2.562 198 S HA 0.354 4.826 4.470 0.003 0.000 0.274 198 S C -1.764 172.305 174.600 -0.885 0.000 1.160 198 S CA -0.647 57.124 58.200 -0.714 0.000 0.933 198 S CB 0.724 63.366 63.200 -0.930 0.000 1.100 198 S HN 0.234 nan 8.310 nan 0.000 0.468 199 F N 5.310 124.867 119.950 -0.654 0.000 2.499 199 F HA 0.420 4.948 4.527 0.003 0.000 0.353 199 F C -0.321 175.284 175.800 -0.326 0.000 1.196 199 F CA -0.560 57.150 58.000 -0.483 0.000 1.244 199 F CB 0.252 39.019 39.000 -0.387 0.000 1.577 199 F HN 0.509 nan 8.300 nan 0.000 0.614 200 W N 4.882 126.094 121.300 -0.148 0.000 2.388 200 W HA 0.411 5.073 4.660 0.003 0.000 0.308 200 W C 0.528 176.915 176.519 -0.220 0.000 1.263 200 W CA -1.116 56.163 57.345 -0.110 0.000 1.286 200 W CB 0.224 29.637 29.460 -0.079 0.000 1.294 200 W HN 0.551 nan 8.180 nan 0.000 0.493 201 G N 2.161 111.034 108.800 0.122 0.000 2.616 201 G HA2 0.125 4.087 3.960 0.003 0.000 0.268 201 G HA3 0.125 4.087 3.960 0.003 0.000 0.268 201 G C 0.354 175.318 174.900 0.108 0.000 1.213 201 G CA -0.293 44.860 45.100 0.088 0.000 0.926 201 G HN 0.500 nan 8.290 nan 0.000 0.523 202 D N -2.101 118.373 120.400 0.124 0.000 2.433 202 D HA 0.077 4.719 4.640 0.003 0.000 0.211 202 D C 0.248 176.699 176.300 0.250 0.000 1.114 202 D CA -0.119 53.984 54.000 0.172 0.000 0.837 202 D CB 0.464 41.364 40.800 0.167 0.000 0.984 202 D HN 0.129 nan 8.370 nan 0.000 0.505 203 V N 1.953 121.947 119.914 0.133 0.000 2.483 203 V HA 0.324 4.445 4.120 0.003 0.000 0.297 203 V C -0.381 175.401 176.094 -0.520 0.000 1.027 203 V CA -0.911 61.258 62.300 -0.219 0.000 0.855 203 V CB 2.059 33.826 31.823 -0.092 0.000 0.995 203 V HN 0.047 nan 8.190 nan 0.000 0.424 204 I N 4.373 124.353 120.570 -0.983 0.000 2.428 204 I HA 0.533 4.704 4.170 0.003 0.000 0.296 204 I C -0.022 175.514 176.117 -0.968 0.000 0.985 204 I CA -0.268 60.670 61.300 -0.603 0.000 1.260 204 I CB 1.139 39.029 38.000 -0.184 0.000 1.389 204 I HN 0.632 nan 8.210 nan 0.000 0.484 205 H N 4.249 123.143 119.070 -0.293 0.000 2.637 205 H HA 0.574 5.131 4.556 0.003 0.000 0.363 205 H C -1.017 174.215 175.328 -0.160 0.000 1.131 205 H CA -0.802 55.098 56.048 -0.247 0.000 1.183 205 H CB 2.944 32.603 29.762 -0.171 0.000 1.637 205 H HN 0.235 nan 8.280 nan 0.000 0.531 206 V N 2.820 122.723 119.914 -0.019 0.000 2.409 206 V HA 0.062 4.184 4.120 0.003 0.000 0.291 206 V C 0.234 176.301 176.094 -0.044 0.000 1.020 206 V CA -0.894 61.390 62.300 -0.025 0.000 0.848 206 V CB 1.074 32.895 31.823 -0.003 0.000 0.990 206 V HN 0.865 nan 8.190 nan 0.000 0.430 207 N N 3.888 122.546 118.700 -0.070 0.000 2.721 207 N HA -0.211 4.531 4.740 0.003 0.000 0.249 207 N C 1.140 176.595 175.510 -0.091 0.000 1.072 207 N CA 1.715 54.706 53.050 -0.098 0.000 0.710 207 N CB -1.180 37.231 38.487 -0.126 0.000 0.993 207 N HN 1.543 nan 8.380 nan 0.000 0.547 208 G N -1.699 107.053 108.800 -0.080 0.000 2.176 208 G HA2 -0.342 3.620 3.960 0.003 0.000 0.253 208 G HA3 -0.342 3.620 3.960 0.003 0.000 0.253 208 G C -0.164 174.735 174.900 -0.001 0.000 0.979 208 G CA 0.680 45.717 45.100 -0.104 0.000 0.641 208 G HN 0.729 nan 8.290 nan 0.000 0.530 209 Q N 0.938 120.758 119.800 0.034 0.000 2.331 209 Q HA 0.653 4.994 4.340 0.003 0.000 0.267 209 Q C -2.818 173.173 176.000 -0.016 0.000 1.006 209 Q CA -2.458 53.376 55.803 0.052 0.000 0.818 209 Q CB 2.169 30.922 28.738 0.025 0.000 1.276 209 Q HN 0.151 nan 8.270 nan 0.000 0.450 210 P HA -0.006 nan 4.420 nan 0.000 0.271 210 P C -0.721 176.472 177.300 -0.178 0.000 1.226 210 P CA 0.273 63.046 63.100 -0.546 0.000 0.765 210 P CB 0.261 31.485 31.700 -0.793 0.000 0.835 211 W N 1.480 122.703 121.300 -0.127 0.000 7.193 211 W HA -0.156 4.506 4.660 0.002 0.000 0.423 211 W C -2.180 174.285 176.519 -0.091 0.000 1.702 211 W CA -0.462 56.762 57.345 -0.202 0.000 1.167 211 W CB -2.249 26.862 29.460 -0.581 0.000 2.934 211 W HN 0.365 nan 8.180 nan 0.000 1.576 212 P HA 0.550 nan 4.420 nan 0.000 0.333 212 P C -0.297 177.202 177.300 0.332 0.000 1.315 212 P CA 0.135 63.335 63.100 0.165 0.000 0.746 212 P CB 0.632 32.332 31.700 -0.001 0.000 1.575 213 F N -3.906 116.084 119.950 0.067 0.000 2.662 213 F HA 0.820 5.348 4.527 0.002 0.000 0.312 213 F C -1.381 174.361 175.800 -0.097 0.000 1.113 213 F CA -1.049 56.939 58.000 -0.021 0.000 0.951 213 F CB 1.614 40.645 39.000 0.051 0.000 1.344 213 F HN -0.007 nan 8.300 nan 0.000 0.462 214 K N 1.753 122.150 120.400 -0.005 0.000 2.498 214 K HA 0.393 4.714 4.320 0.003 0.000 0.254 214 K C -2.084 174.657 176.600 0.235 0.000 0.933 214 K CA -0.715 55.545 56.287 -0.045 0.000 0.806 214 K CB 2.058 34.553 32.500 -0.008 0.000 1.301 214 K HN 0.929 nan 8.250 nan 0.000 0.432 215 N N 1.413 120.204 118.700 0.152 0.000 2.426 215 N HA 0.328 5.069 4.740 0.003 0.000 0.257 215 N C -0.950 174.540 175.510 -0.033 0.000 1.002 215 N CA -0.534 52.596 53.050 0.134 0.000 0.942 215 N CB 1.609 40.186 38.487 0.151 0.000 1.112 215 N HN 0.070 nan 8.380 nan 0.000 0.499 216 V N 1.183 120.989 119.914 -0.181 0.000 2.588 216 V HA 0.286 4.408 4.120 0.003 0.000 0.304 216 V C -0.020 175.803 176.094 -0.452 0.000 1.042 216 V CA -1.017 60.897 62.300 -0.644 0.000 0.877 216 V CB 1.788 32.723 31.823 -1.479 0.000 0.996 216 V HN 0.544 nan 8.190 nan 0.000 0.425 217 E N 4.801 124.902 120.200 -0.166 0.000 2.392 217 E HA 0.168 4.520 4.350 0.003 0.000 0.264 217 E C -2.193 174.451 176.600 0.072 0.000 1.024 217 E CA -2.066 54.362 56.400 0.045 0.000 0.903 217 E CB 0.794 30.597 29.700 0.172 0.000 0.963 217 E HN 0.373 nan 8.360 nan 0.000 0.432 218 P HA -0.065 nan 4.420 nan 0.000 0.290 218 P C -0.376 177.065 177.300 0.236 0.000 1.584 218 P CA 0.708 63.953 63.100 0.242 0.000 0.813 218 P CB -0.181 31.613 31.700 0.157 0.000 1.775 219 R N -2.157 118.511 120.500 0.281 0.000 2.906 219 R HA 0.553 4.895 4.340 0.003 0.000 0.258 219 R C -0.649 175.859 176.300 0.348 0.000 1.156 219 R CA -1.215 55.027 56.100 0.238 0.000 0.996 219 R CB 0.990 31.371 30.300 0.134 0.000 1.259 219 R HN -0.267 nan 8.270 nan 0.000 0.462 220 K N -0.055 120.489 120.400 0.241 0.000 2.219 220 K HA 0.217 4.538 4.320 0.003 0.000 0.258 220 K C -0.993 175.750 176.600 0.239 0.000 1.008 220 K CA 0.052 56.500 56.287 0.268 0.000 0.928 220 K CB 0.311 32.909 32.500 0.163 0.000 0.983 220 K HN 0.340 nan 8.250 nan 0.000 0.484 221 Y N -0.517 119.858 120.300 0.124 0.000 2.728 221 Y HA 0.397 4.949 4.550 0.003 0.000 0.330 221 Y C -0.692 175.333 175.900 0.209 0.000 1.234 221 Y CA -0.965 57.146 58.100 0.017 0.000 1.070 221 Y CB 2.188 40.475 38.460 -0.288 0.000 1.300 221 Y HN 0.423 nan 8.280 nan 0.000 0.467 222 R N 1.864 122.590 120.500 0.377 0.000 2.549 222 R HA 0.443 4.785 4.340 0.003 0.000 0.291 222 R C -2.352 174.237 176.300 0.482 0.000 1.164 222 R CA -0.247 56.120 56.100 0.446 0.000 0.973 222 R CB 0.637 31.063 30.300 0.210 0.000 1.210 222 R HN 0.629 nan 8.270 nan 0.000 0.422 223 F N 3.223 123.260 119.950 0.145 0.000 2.436 223 F HA 0.518 5.047 4.527 0.002 0.000 0.340 223 F C 0.794 176.452 175.800 -0.236 0.000 1.113 223 F CA -1.183 56.718 58.000 -0.165 0.000 1.022 223 F CB 1.860 40.656 39.000 -0.339 0.000 1.128 223 F HN 0.207 nan 8.300 nan 0.000 0.466 224 R N 4.155 124.559 120.500 -0.160 0.000 2.369 224 R HA 0.284 4.626 4.340 0.003 0.000 0.310 224 R C -1.127 175.071 176.300 -0.170 0.000 1.141 224 R CA -0.455 55.582 56.100 -0.104 0.000 1.116 224 R CB 0.485 30.742 30.300 -0.071 0.000 1.135 224 R HN 0.507 nan 8.270 nan 0.000 0.529 225 F N 2.549 122.543 119.950 0.074 0.000 2.418 225 F HA 0.290 4.818 4.527 0.003 0.000 0.341 225 F C 0.364 176.080 175.800 -0.139 0.000 1.120 225 F CA -0.474 57.520 58.000 -0.009 0.000 1.232 225 F CB 0.803 39.820 39.000 0.028 0.000 1.175 225 F HN 0.244 nan 8.300 nan 0.000 0.569 226 L N 2.643 123.858 121.223 -0.015 0.000 2.565 226 L HA 0.347 4.689 4.340 0.003 0.000 0.261 226 L C -1.547 175.136 176.870 -0.312 0.000 0.932 226 L CA -0.531 54.138 54.840 -0.284 0.000 0.878 226 L CB 1.751 43.522 42.059 -0.481 0.000 1.333 226 L HN 0.410 nan 8.230 nan 0.000 0.409 227 D N 3.845 124.034 120.400 -0.352 0.000 2.453 227 D HA 0.480 5.122 4.640 0.003 0.000 0.223 227 D C 0.622 176.678 176.300 -0.407 0.000 1.183 227 D CA 0.542 54.391 54.000 -0.252 0.000 0.933 227 D CB 1.623 42.343 40.800 -0.132 0.000 1.038 227 D HN 0.708 nan 8.370 nan 0.000 0.513 228 A N 2.864 125.470 122.820 -0.356 0.000 2.251 228 A HA 0.453 4.775 4.320 0.003 0.000 0.209 228 A C 1.126 178.669 177.584 -0.069 0.000 1.187 228 A CA 0.032 51.884 52.037 -0.308 0.000 0.823 228 A CB 0.009 18.878 19.000 -0.219 0.000 0.846 228 A HN 0.535 nan 8.150 nan 0.000 0.486 229 A N -0.707 122.101 122.820 -0.020 0.000 2.366 229 A HA 0.448 4.770 4.320 0.003 0.000 0.249 229 A C 1.450 179.076 177.584 0.069 0.000 1.084 229 A CA 0.105 52.186 52.037 0.074 0.000 0.794 229 A CB 0.243 19.342 19.000 0.165 0.000 1.034 229 A HN 0.387 nan 8.150 nan 0.000 0.491 230 V N 0.833 120.805 119.914 0.096 0.000 2.270 230 V HA -0.107 4.014 4.120 0.003 0.000 0.245 230 V C 1.615 177.716 176.094 0.012 0.000 1.043 230 V CA 2.549 64.876 62.300 0.045 0.000 1.014 230 V CB -0.426 31.395 31.823 -0.002 0.000 0.645 230 V HN 0.887 nan 8.190 nan 0.000 0.447 231 S N -2.275 113.442 115.700 0.029 0.000 2.760 231 S HA 0.232 4.704 4.470 0.003 0.000 0.263 231 S C 0.506 175.161 174.600 0.093 0.000 1.007 231 S CA -0.560 57.632 58.200 -0.013 0.000 1.358 231 S CB 0.431 63.539 63.200 -0.154 0.000 1.228 231 S HN 0.542 nan 8.310 nan 0.000 0.684 232 R N 2.083 122.627 120.500 0.072 0.000 2.265 232 R HA 0.587 4.928 4.340 0.003 0.000 0.314 232 R C -0.635 175.528 176.300 -0.228 0.000 1.053 232 R CA 0.196 56.272 56.100 -0.041 0.000 0.931 232 R CB 0.591 30.809 30.300 -0.137 0.000 1.024 232 R HN 0.009 nan 8.270 nan 0.000 0.457 233 S N 3.035 118.550 115.700 -0.310 0.000 2.687 233 S HA 0.564 5.035 4.470 0.003 0.000 0.283 233 S C -1.019 173.314 174.600 -0.445 0.000 1.170 233 S CA -0.427 57.535 58.200 -0.397 0.000 1.008 233 S CB 0.716 63.512 63.200 -0.674 0.000 1.026 233 S HN 0.449 nan 8.310 nan 0.000 0.541 234 F N -0.204 119.669 119.950 -0.129 0.000 2.593 234 F HA 0.653 5.182 4.527 0.003 0.000 0.320 234 F C 0.690 176.532 175.800 0.070 0.000 1.060 234 F CA -0.698 57.279 58.000 -0.038 0.000 0.940 234 F CB 2.040 40.984 39.000 -0.093 0.000 1.268 234 F HN 0.644 nan 8.300 nan 0.000 0.475 235 G N 2.977 111.951 108.800 0.291 0.000 3.405 235 G HA2 0.553 4.515 3.960 0.003 0.000 0.318 235 G HA3 0.553 4.515 3.960 0.003 0.000 0.318 235 G C -1.255 173.719 174.900 0.123 0.000 1.597 235 G CA -0.404 44.859 45.100 0.271 0.000 1.022 235 G HN 0.458 nan 8.290 nan 0.000 0.506 236 L N 1.928 123.111 121.223 -0.066 0.000 2.375 236 L HA 0.700 5.042 4.340 0.003 0.000 0.271 236 L C 0.036 176.765 176.870 -0.235 0.000 1.107 236 L CA -0.967 53.706 54.840 -0.278 0.000 0.806 236 L CB 1.001 42.742 42.059 -0.531 0.000 1.146 236 L HN 0.660 nan 8.230 nan 0.000 0.447 237 Y N 0.150 120.220 120.300 -0.384 0.000 2.641 237 Y HA 0.591 5.143 4.550 0.002 0.000 0.333 237 Y C -1.579 174.052 175.900 -0.449 0.000 1.174 237 Y CA -1.793 56.083 58.100 -0.373 0.000 1.057 237 Y CB 0.675 39.023 38.460 -0.186 0.000 1.322 237 Y HN 0.207 nan 8.280 nan 0.000 0.457 238 F N 1.131 121.167 119.950 0.144 0.000 2.432 238 F HA 0.867 5.396 4.527 0.003 0.000 0.329 238 F C 0.763 176.641 175.800 0.129 0.000 1.076 238 F CA 0.091 58.136 58.000 0.074 0.000 1.018 238 F CB 2.016 41.023 39.000 0.012 0.000 1.201 238 F HN 0.910 nan 8.300 nan 0.000 0.489 239 A N 0.314 123.287 122.820 0.256 0.000 1.958 239 A HA 0.213 4.535 4.320 0.003 0.000 0.185 239 A C -0.424 177.203 177.584 0.071 0.000 1.833 239 A CA -0.189 51.958 52.037 0.182 0.000 1.630 239 A CB -0.748 18.410 19.000 0.263 0.000 1.437 239 A HN 0.527 nan 8.150 nan 0.000 0.732 240 D N 1.726 122.166 120.400 0.068 0.000 2.512 240 D HA 0.113 4.755 4.640 0.003 0.000 0.283 240 D C 1.341 177.655 176.300 0.023 0.000 1.456 240 D CA 0.964 54.986 54.000 0.036 0.000 1.224 240 D CB 0.218 41.028 40.800 0.018 0.000 1.140 240 D HN 0.489 nan 8.370 nan 0.000 0.553 241 T N -0.024 114.544 114.554 0.024 0.000 3.207 241 T HA 0.002 4.354 4.350 0.003 0.000 0.229 241 T C 0.814 175.564 174.700 0.084 0.000 0.999 241 T CA 0.342 62.477 62.100 0.060 0.000 1.386 241 T CB 0.202 69.135 68.868 0.107 0.000 1.130 241 T HN 0.261 nan 8.240 nan 0.000 0.435 242 D N 0.971 121.414 120.400 0.073 0.000 2.525 242 D HA 0.588 5.230 4.640 0.003 0.000 0.231 242 D C 0.437 176.758 176.300 0.035 0.000 1.216 242 D CA 0.011 54.043 54.000 0.053 0.000 0.813 242 D CB 1.048 41.880 40.800 0.054 0.000 1.108 242 D HN 0.593 nan 8.370 nan 0.000 0.524 243 A N 0.469 123.309 122.820 0.033 0.000 2.525 243 A HA 0.597 4.918 4.320 0.003 0.000 0.291 243 A C 0.248 177.844 177.584 0.020 0.000 1.268 243 A CA -0.684 51.366 52.037 0.022 0.000 0.712 243 A CB 0.767 19.777 19.000 0.017 0.000 1.320 243 A HN -0.109 nan 8.150 nan 0.000 0.456 244 I N -0.144 120.434 120.570 0.013 0.000 2.235 244 I HA -0.019 4.152 4.170 0.003 0.000 0.165 244 I C 0.526 176.653 176.117 0.018 0.000 1.422 244 I CA 0.413 61.722 61.300 0.014 0.000 0.549 244 I CB -1.001 37.001 38.000 0.003 0.000 1.900 244 I HN 0.759 nan 8.210 nan 0.000 1.128 245 D N 0.170 120.574 120.400 0.006 0.000 2.941 245 D HA -0.028 4.613 4.640 0.003 0.000 0.236 245 D C 1.248 177.509 176.300 -0.064 0.000 1.147 245 D CA 0.122 54.114 54.000 -0.015 0.000 0.975 245 D CB -0.728 40.049 40.800 -0.039 0.000 1.162 245 D HN 0.560 nan 8.370 nan 0.000 0.444 246 T N -2.015 112.520 114.554 -0.031 0.000 2.788 246 T HA -0.243 4.109 4.350 0.003 0.000 0.268 246 T C 1.193 175.844 174.700 -0.080 0.000 1.044 246 T CA 0.587 62.661 62.100 -0.044 0.000 1.139 246 T CB -0.163 68.697 68.868 -0.013 0.000 0.867 246 T HN 0.594 nan 8.240 nan 0.000 0.454 247 R N -0.443 120.010 120.500 -0.079 0.000 4.093 247 R HA -0.116 4.225 4.340 0.003 0.000 0.398 247 R C -1.972 174.290 176.300 -0.063 0.000 0.243 247 R CA 0.122 56.165 56.100 -0.095 0.000 1.273 247 R CB -0.903 29.293 30.300 -0.174 0.000 1.180 247 R HN 0.336 nan 8.270 nan 0.000 0.470 248 L N 0.924 122.101 121.223 -0.076 0.000 2.568 248 L HA 0.699 5.041 4.340 0.003 0.000 0.257 248 L C -2.391 174.328 176.870 -0.253 0.000 1.024 248 L CA -1.524 53.202 54.840 -0.189 0.000 0.854 248 L CB 2.029 43.912 42.059 -0.293 0.000 1.460 248 L HN 0.736 nan 8.230 nan 0.000 0.409 249 P HA 0.669 nan 4.420 nan 0.000 0.304 249 P C -1.412 175.513 177.300 -0.625 0.000 1.365 249 P CA -0.238 62.653 63.100 -0.349 0.000 0.935 249 P CB 2.254 33.820 31.700 -0.224 0.000 1.091 250 F N 0.478 120.382 119.950 -0.077 0.000 3.129 250 F HA 0.528 5.056 4.527 0.002 0.000 0.326 250 F C 0.068 175.807 175.800 -0.103 0.000 1.202 250 F CA -0.725 57.185 58.000 -0.150 0.000 0.929 250 F CB 1.188 39.977 39.000 -0.350 0.000 1.473 250 F HN 0.088 nan 8.300 nan 0.000 0.512 251 K N 0.554 121.028 120.400 0.122 0.000 2.378 251 K HA 0.672 4.994 4.320 0.003 0.000 0.252 251 K C -1.689 174.955 176.600 0.073 0.000 0.931 251 K CA -0.818 55.521 56.287 0.087 0.000 0.794 251 K CB 2.517 35.077 32.500 0.100 0.000 1.181 251 K HN 0.226 nan 8.250 nan 0.000 0.425 252 V N 5.201 125.172 119.914 0.095 0.000 2.389 252 V HA 0.106 4.227 4.120 0.003 0.000 0.264 252 V C 1.100 177.286 176.094 0.153 0.000 1.049 252 V CA -0.162 62.210 62.300 0.120 0.000 0.932 252 V CB 0.199 32.101 31.823 0.131 0.000 1.011 252 V HN 0.755 nan 8.190 nan 0.000 0.475 253 I N 2.054 122.719 120.570 0.158 0.000 3.462 253 I HA 0.684 4.856 4.170 0.003 0.000 0.290 253 I C 0.839 177.038 176.117 0.138 0.000 1.236 253 I CA 0.370 61.753 61.300 0.138 0.000 1.418 253 I CB 0.389 38.463 38.000 0.123 0.000 1.102 253 I HN 0.519 nan 8.210 nan 0.000 0.441 254 A N 1.035 123.961 122.820 0.176 0.000 2.480 254 A HA 0.626 4.947 4.320 0.003 0.000 0.289 254 A C 0.221 177.926 177.584 0.201 0.000 1.044 254 A CA -0.196 51.931 52.037 0.150 0.000 0.761 254 A CB 0.776 19.833 19.000 0.094 0.000 1.289 254 A HN 0.290 nan 8.150 nan 0.000 0.401 255 S N 1.607 117.418 115.700 0.185 0.000 2.136 255 S HA 0.157 4.628 4.470 0.003 0.000 0.205 255 S C 0.666 175.201 174.600 -0.109 0.000 1.346 255 S CA 0.877 59.140 58.200 0.104 0.000 1.084 255 S CB -0.141 63.168 63.200 0.182 0.000 0.767 255 S HN 0.592 nan 8.310 nan 0.000 0.423 256 D N 1.197 121.501 120.400 -0.160 0.000 2.123 256 D HA 0.068 4.709 4.640 0.003 0.000 0.200 256 D C 1.706 177.965 176.300 -0.069 0.000 0.976 256 D CA 1.368 55.286 54.000 -0.137 0.000 0.831 256 D CB -0.424 40.305 40.800 -0.118 0.000 0.974 256 D HN 0.464 nan 8.370 nan 0.000 0.469 257 S N -0.572 115.083 115.700 -0.075 0.000 2.554 257 S HA 0.514 4.986 4.470 0.003 0.000 0.226 257 S C 0.800 175.358 174.600 -0.070 0.000 0.980 257 S CA 0.082 58.231 58.200 -0.086 0.000 0.939 257 S CB 1.481 64.605 63.200 -0.126 0.000 0.832 257 S HN 0.446 nan 8.310 nan 0.000 0.486 258 G N 1.057 109.834 108.800 -0.038 0.000 2.361 258 G HA2 0.223 4.185 3.960 0.003 0.000 0.331 258 G HA3 0.223 4.185 3.960 0.003 0.000 0.331 258 G C -1.396 173.506 174.900 0.003 0.000 1.324 258 G CA -1.326 43.758 45.100 -0.026 0.000 0.984 258 G HN 0.075 nan 8.290 nan 0.000 0.586 259 L N -0.041 121.184 121.223 0.004 0.000 2.536 259 L HA 0.253 4.594 4.340 0.003 0.000 0.294 259 L C 1.208 178.086 176.870 0.013 0.000 1.257 259 L CA 0.017 54.871 54.840 0.023 0.000 0.850 259 L CB -0.136 41.927 42.059 0.007 0.000 1.105 259 L HN 0.573 nan 8.230 nan 0.000 0.517 260 L N 1.416 122.667 121.223 0.047 0.000 2.482 260 L HA 0.131 4.473 4.340 0.003 0.000 0.242 260 L C 1.506 178.342 176.870 -0.057 0.000 1.210 260 L CA 0.227 55.090 54.840 0.038 0.000 0.819 260 L CB -0.122 42.001 42.059 0.107 0.000 1.203 260 L HN 0.611 nan 8.230 nan 0.000 0.495 261 E N -0.579 119.552 120.200 -0.116 0.000 2.107 261 E HA -0.022 4.329 4.350 0.003 0.000 0.191 261 E C -0.421 175.759 176.600 -0.700 0.000 0.982 261 E CA 1.390 57.565 56.400 -0.375 0.000 0.809 261 E CB -0.045 29.450 29.700 -0.341 0.000 0.756 261 E HN 0.437 nan 8.360 nan 0.000 0.459 262 H N -1.925 117.184 119.070 0.064 0.000 3.046 262 H HA 0.298 4.855 4.556 0.003 0.000 0.363 262 H C -2.643 172.728 175.328 0.072 0.000 1.203 262 H CA -2.389 53.695 56.048 0.059 0.000 1.169 262 H CB 0.762 30.555 29.762 0.052 0.000 1.851 262 H HN -0.172 nan 8.280 nan 0.000 0.546 263 P HA 0.045 nan 4.420 nan 0.000 0.263 263 P C -0.560 176.826 177.300 0.144 0.000 1.175 263 P CA 0.245 63.433 63.100 0.147 0.000 0.761 263 P CB 0.381 32.155 31.700 0.124 0.000 0.794 264 A N 2.790 125.694 122.820 0.141 0.000 2.260 264 A HA 0.281 4.602 4.320 0.003 0.000 0.308 264 A C 0.035 177.683 177.584 0.107 0.000 1.254 264 A CA -0.414 51.697 52.037 0.125 0.000 0.874 264 A CB -0.078 19.008 19.000 0.143 0.000 1.153 264 A HN 0.463 nan 8.150 nan 0.000 0.527 265 D N 1.410 121.854 120.400 0.073 0.000 2.455 265 D HA 0.371 5.013 4.640 0.003 0.000 0.241 265 D C -0.222 176.110 176.300 0.054 0.000 1.138 265 D CA 1.506 55.536 54.000 0.051 0.000 0.877 265 D CB 0.473 41.287 40.800 0.024 0.000 1.187 265 D HN 0.342 nan 8.370 nan 0.000 0.451 266 T N 2.269 116.846 114.554 0.038 0.000 3.237 266 T HA 0.222 4.574 4.350 0.003 0.000 0.319 266 T C 0.365 175.050 174.700 -0.025 0.000 1.037 266 T CA -0.605 61.513 62.100 0.029 0.000 1.048 266 T CB 1.324 70.222 68.868 0.049 0.000 1.081 266 T HN 0.203 nan 8.240 nan 0.000 0.455 267 S N 2.469 118.138 115.700 -0.051 0.000 2.517 267 S HA 0.335 4.806 4.470 0.003 0.000 0.214 267 S C 0.099 174.647 174.600 -0.086 0.000 0.991 267 S CA -0.158 57.996 58.200 -0.077 0.000 0.906 267 S CB 0.105 63.252 63.200 -0.088 0.000 0.789 267 S HN 0.584 nan 8.310 nan 0.000 0.513 268 L N 0.794 121.940 121.223 -0.127 0.000 2.513 268 L HA 0.529 4.870 4.340 0.003 0.000 0.261 268 L C -1.869 174.811 176.870 -0.317 0.000 0.945 268 L CA -0.554 54.168 54.840 -0.197 0.000 0.848 268 L CB 1.687 43.603 42.059 -0.238 0.000 1.334 268 L HN -0.019 nan 8.230 nan 0.000 0.407 269 L N 5.081 126.078 121.223 -0.377 0.000 2.295 269 L HA 0.432 4.773 4.340 0.003 0.000 0.281 269 L C -1.261 175.430 176.870 -0.297 0.000 1.018 269 L CA -0.447 54.077 54.840 -0.527 0.000 0.841 269 L CB 0.947 42.659 42.059 -0.578 0.000 1.218 269 L HN 0.668 nan 8.230 nan 0.000 0.424 270 Y N 5.557 125.801 120.300 -0.093 0.000 2.584 270 Y HA 0.231 4.783 4.550 0.003 0.000 0.351 270 Y C 0.506 176.497 175.900 0.153 0.000 1.030 270 Y CA -0.196 58.003 58.100 0.166 0.000 1.332 270 Y CB 0.393 39.107 38.460 0.422 0.000 1.148 270 Y HN 0.403 nan 8.280 nan 0.000 0.528 271 I N 2.742 123.457 120.570 0.241 0.000 2.439 271 I HA 0.365 4.536 4.170 0.003 0.000 0.285 271 I C -0.328 175.747 176.117 -0.069 0.000 1.021 271 I CA -0.068 61.322 61.300 0.150 0.000 1.091 271 I CB 1.100 39.153 38.000 0.088 0.000 1.242 271 I HN 0.515 nan 8.210 nan 0.000 0.439 272 S N 5.585 121.157 115.700 -0.213 0.000 2.718 272 S HA 0.592 5.064 4.470 0.003 0.000 0.292 272 S C -0.114 174.336 174.600 -0.250 0.000 1.125 272 S CA -0.688 57.238 58.200 -0.456 0.000 1.013 272 S CB 1.062 63.744 63.200 -0.864 0.000 1.192 272 S HN 0.572 nan 8.310 nan 0.000 0.535 273 M N 1.889 121.352 119.600 -0.228 0.000 2.269 273 M HA 0.324 4.805 4.480 0.003 0.000 0.350 273 M C 0.909 176.995 176.300 -0.358 0.000 1.429 273 M CA 1.226 56.414 55.300 -0.187 0.000 1.063 273 M CB -0.096 32.490 32.600 -0.024 0.000 1.841 273 M HN 0.885 nan 8.290 nan 0.000 0.455 274 A N 1.856 124.350 122.820 -0.545 0.000 3.663 274 A HA -0.190 4.131 4.320 0.003 0.000 0.254 274 A C 0.433 177.630 177.584 -0.646 0.000 1.037 274 A CA 0.749 52.309 52.037 -0.796 0.000 1.450 274 A CB -1.977 16.286 19.000 -1.228 0.000 1.014 274 A HN 0.713 nan 8.150 nan 0.000 0.865 275 E N 0.924 120.872 120.200 -0.420 0.000 2.344 275 E HA 0.353 4.704 4.350 0.003 0.000 0.270 275 E C 0.396 176.762 176.600 -0.390 0.000 1.021 275 E CA -0.125 56.073 56.400 -0.335 0.000 0.887 275 E CB 0.332 29.930 29.700 -0.170 0.000 0.997 275 E HN 0.573 nan 8.360 nan 0.000 0.429 276 R N 3.135 123.383 120.500 -0.420 0.000 2.532 276 R HA 0.360 4.702 4.340 0.003 0.000 0.297 276 R C -1.437 174.673 176.300 -0.316 0.000 0.984 276 R CA -0.690 55.233 56.100 -0.296 0.000 0.884 276 R CB 0.557 30.689 30.300 -0.280 0.000 1.182 276 R HN 0.379 nan 8.270 nan 0.000 0.442 277 Y N 0.628 120.957 120.300 0.049 0.000 2.549 277 Y HA 0.371 4.923 4.550 0.002 0.000 0.339 277 Y C 0.179 176.170 175.900 0.151 0.000 1.053 277 Y CA -0.856 57.294 58.100 0.084 0.000 1.105 277 Y CB 2.169 40.647 38.460 0.030 0.000 1.258 277 Y HN 0.475 nan 8.280 nan 0.000 0.478 278 E N 2.062 122.453 120.200 0.318 0.000 2.155 278 E HA 0.516 4.867 4.350 0.003 0.000 0.264 278 E C -1.392 175.363 176.600 0.259 0.000 0.886 278 E CA -0.889 55.660 56.400 0.247 0.000 0.752 278 E CB 2.148 31.946 29.700 0.163 0.000 1.133 278 E HN 0.414 nan 8.360 nan 0.000 0.414 279 V N 0.379 120.474 119.914 0.302 0.000 2.555 279 V HA 0.590 4.712 4.120 0.003 0.000 0.302 279 V C -0.078 176.159 176.094 0.238 0.000 1.038 279 V CA -0.871 61.549 62.300 0.200 0.000 0.887 279 V CB 1.559 33.459 31.823 0.128 0.000 0.991 279 V HN 0.448 nan 8.190 nan 0.000 0.434 280 V N 4.923 124.904 119.914 0.112 0.000 2.973 280 V HA 0.737 4.858 4.120 0.003 0.000 0.314 280 V C -0.592 175.466 176.094 -0.060 0.000 1.066 280 V CA -0.521 61.918 62.300 0.231 0.000 1.021 280 V CB 1.839 33.764 31.823 0.169 0.000 1.076 280 V HN 0.851 nan 8.190 nan 0.000 0.462 281 F N 1.044 120.886 119.950 -0.180 0.000 2.640 281 F HA 0.602 5.130 4.527 0.002 0.000 0.324 281 F C -0.939 174.801 175.800 -0.099 0.000 1.077 281 F CA -0.914 56.753 58.000 -0.554 0.000 0.965 281 F CB 2.198 40.811 39.000 -0.643 0.000 1.351 281 F HN 0.336 nan 8.300 nan 0.000 0.487 282 D N 1.151 121.674 120.400 0.205 0.000 2.429 282 D HA 0.215 4.857 4.640 0.003 0.000 0.255 282 D C -0.270 176.274 176.300 0.407 0.000 1.257 282 D CA -0.202 54.011 54.000 0.356 0.000 0.890 282 D CB 0.208 41.200 40.800 0.321 0.000 1.267 282 D HN 0.291 nan 8.370 nan 0.000 0.521 283 F N 0.711 120.809 119.950 0.246 0.000 2.772 283 F HA -0.050 4.478 4.527 0.002 0.000 0.302 283 F C 2.039 177.947 175.800 0.181 0.000 1.225 283 F CA 0.219 58.386 58.000 0.279 0.000 1.429 283 F CB -0.045 39.034 39.000 0.132 0.000 1.104 283 F HN 0.135 nan 8.300 nan 0.000 0.550 284 S N -0.032 115.806 115.700 0.229 0.000 2.353 284 S HA -0.223 4.249 4.470 0.003 0.000 0.222 284 S C 1.811 176.394 174.600 -0.030 0.000 1.035 284 S CA 1.705 59.961 58.200 0.094 0.000 1.025 284 S CB -0.190 63.046 63.200 0.060 0.000 0.902 284 S HN 0.486 nan 8.310 nan 0.000 0.440 285 D N 0.519 120.771 120.400 -0.247 0.000 2.085 285 D HA -0.070 4.572 4.640 0.003 0.000 0.199 285 D C 0.865 176.951 176.300 -0.356 0.000 0.981 285 D CA 1.051 54.788 54.000 -0.439 0.000 0.834 285 D CB -0.328 39.977 40.800 -0.825 0.000 0.992 285 D HN 0.491 nan 8.370 nan 0.000 0.457 286 Y N 1.653 121.978 120.300 0.042 0.000 2.544 286 Y HA 0.275 4.827 4.550 0.003 0.000 0.356 286 Y C 0.844 176.815 175.900 0.118 0.000 1.173 286 Y CA -0.637 57.496 58.100 0.055 0.000 1.318 286 Y CB -1.210 37.255 38.460 0.008 0.000 1.207 286 Y HN -0.153 nan 8.280 nan 0.000 0.490 287 A N 0.789 123.704 122.820 0.159 0.000 2.545 287 A HA 0.400 4.722 4.320 0.003 0.000 0.253 287 A C 1.613 179.270 177.584 0.121 0.000 1.074 287 A CA 0.756 52.879 52.037 0.143 0.000 0.760 287 A CB -0.796 18.255 19.000 0.085 0.000 1.005 287 A HN 1.035 nan 8.150 nan 0.000 0.506 288 G N 1.646 110.522 108.800 0.126 0.000 2.195 288 G HA2 -0.216 3.745 3.960 0.003 0.000 0.246 288 G HA3 -0.216 3.745 3.960 0.003 0.000 0.246 288 G C 0.400 175.364 174.900 0.107 0.000 0.984 288 G CA 0.774 45.931 45.100 0.095 0.000 0.633 288 G HN 0.814 nan 8.290 nan 0.000 0.525 289 K N 0.106 120.600 120.400 0.157 0.000 2.148 289 K HA 0.764 5.085 4.320 0.003 0.000 0.239 289 K C 0.266 176.956 176.600 0.149 0.000 1.018 289 K CA 0.155 56.535 56.287 0.155 0.000 0.923 289 K CB 1.205 33.834 32.500 0.214 0.000 1.117 289 K HN 0.145 nan 8.250 nan 0.000 0.477 290 T N 1.708 116.328 114.554 0.109 0.000 2.991 290 T HA 0.406 4.758 4.350 0.003 0.000 0.347 290 T C -0.805 173.952 174.700 0.094 0.000 1.122 290 T CA -0.752 61.408 62.100 0.100 0.000 1.062 290 T CB -0.173 68.713 68.868 0.031 0.000 1.043 290 T HN 0.223 nan 8.240 nan 0.000 0.491 291 I N 3.922 124.584 120.570 0.153 0.000 2.471 291 I HA 0.330 4.502 4.170 0.003 0.000 0.286 291 I C 0.745 177.024 176.117 0.270 0.000 1.079 291 I CA -0.282 61.102 61.300 0.139 0.000 1.398 291 I CB 0.734 38.738 38.000 0.008 0.000 1.403 291 I HN 0.706 nan 8.210 nan 0.000 0.530 292 E N 5.371 125.686 120.200 0.191 0.000 2.197 292 E HA 0.313 4.664 4.350 0.003 0.000 0.281 292 E C -1.147 175.601 176.600 0.247 0.000 0.995 292 E CA -0.939 55.553 56.400 0.155 0.000 0.808 292 E CB 1.761 31.450 29.700 -0.019 0.000 1.093 292 E HN 0.413 nan 8.360 nan 0.000 0.394 293 L N 5.086 126.490 121.223 0.301 0.000 2.290 293 L HA 0.379 4.720 4.340 0.003 0.000 0.284 293 L C -0.698 176.096 176.870 -0.126 0.000 1.078 293 L CA 0.301 55.183 54.840 0.069 0.000 0.815 293 L CB 0.512 42.750 42.059 0.299 0.000 1.162 293 L HN 0.553 nan 8.230 nan 0.000 0.435 294 R N 3.251 123.444 120.500 -0.511 0.000 2.922 294 R HA 0.606 4.947 4.340 0.003 0.000 0.256 294 R C -1.247 174.718 176.300 -0.558 0.000 1.138 294 R CA -1.153 54.640 56.100 -0.512 0.000 0.995 294 R CB 1.537 31.501 30.300 -0.560 0.000 1.226 294 R HN 0.700 nan 8.270 nan 0.000 0.481 295 N N 0.067 118.663 118.700 -0.172 0.000 2.525 295 N HA 0.506 5.248 4.740 0.003 0.000 0.270 295 N C -1.963 173.648 175.510 0.167 0.000 1.321 295 N CA -0.722 52.367 53.050 0.065 0.000 0.797 295 N CB 1.808 40.437 38.487 0.236 0.000 1.529 295 N HN 0.364 nan 8.380 nan 0.000 0.491 296 L N 2.089 123.420 121.223 0.181 0.000 3.007 296 L HA 0.477 4.818 4.340 0.003 0.000 0.237 296 L C -0.646 176.300 176.870 0.126 0.000 0.965 296 L CA 0.205 55.120 54.840 0.125 0.000 1.116 296 L CB 0.611 42.753 42.059 0.138 0.000 1.491 296 L HN 0.952 nan 8.230 nan 0.000 0.565 297 G N 0.946 109.779 108.800 0.056 0.000 4.731 297 G HA2 0.165 4.126 3.960 0.003 0.000 0.219 297 G HA3 0.165 4.126 3.960 0.003 0.000 0.219 297 G C 0.534 175.447 174.900 0.021 0.000 0.668 297 G CA 0.396 45.552 45.100 0.092 0.000 0.964 297 G HN 0.739 nan 8.290 nan 0.000 0.679 298 G N 0.114 108.844 108.800 -0.115 0.000 2.833 298 G HA2 0.242 4.203 3.960 0.003 0.000 0.210 298 G HA3 0.242 4.203 3.960 0.003 0.000 0.210 298 G C 1.336 176.138 174.900 -0.163 0.000 1.139 298 G CA 1.208 46.210 45.100 -0.164 0.000 0.771 298 G HN 0.311 nan 8.290 nan 0.000 0.535 299 S N -0.262 115.244 115.700 -0.324 0.000 2.561 299 S HA 0.383 4.855 4.470 0.003 0.000 0.225 299 S C 0.834 175.215 174.600 -0.365 0.000 0.977 299 S CA 0.254 58.057 58.200 -0.662 0.000 0.926 299 S CB -0.006 62.778 63.200 -0.693 0.000 0.769 299 S HN 0.456 nan 8.310 nan 0.000 0.533 300 I N -3.263 117.230 120.570 -0.128 0.000 3.981 300 I HA 0.351 4.523 4.170 0.003 0.000 0.248 300 I C 0.833 177.007 176.117 0.095 0.000 0.862 300 I CA 0.055 61.300 61.300 -0.091 0.000 1.956 300 I CB 0.232 38.016 38.000 -0.360 0.000 1.107 300 I HN 0.026 nan 8.210 nan 0.000 0.394 301 G N -0.633 108.154 108.800 -0.023 0.000 2.633 301 G HA2 0.198 4.160 3.960 0.003 0.000 0.198 301 G HA3 0.198 4.160 3.960 0.003 0.000 0.198 301 G C 1.100 175.887 174.900 -0.188 0.000 1.198 301 G CA 0.775 45.838 45.100 -0.062 0.000 0.685 301 G HN 0.742 nan 8.290 nan 0.000 0.868 302 G N 1.566 110.272 108.800 -0.157 0.000 2.545 302 G HA2 0.008 3.969 3.960 0.003 0.000 0.217 302 G HA3 0.008 3.969 3.960 0.003 0.000 0.217 302 G C 1.380 176.225 174.900 -0.091 0.000 1.218 302 G CA 2.509 47.526 45.100 -0.138 0.000 0.787 302 G HN 1.116 nan 8.290 nan 0.000 0.571 303 I N -4.117 116.423 120.570 -0.049 0.000 5.446 303 I HA 0.081 4.253 4.170 0.003 0.000 0.316 303 I C 1.232 177.333 176.117 -0.027 0.000 0.798 303 I CA -0.105 61.207 61.300 0.019 0.000 1.723 303 I CB -0.927 37.123 38.000 0.082 0.000 2.748 303 I HN 0.277 nan 8.210 nan 0.000 0.908 304 G N 4.652 113.417 108.800 -0.058 0.000 2.280 304 G HA2 0.262 4.224 3.960 0.003 0.000 0.273 304 G HA3 0.262 4.224 3.960 0.003 0.000 0.273 304 G C 0.081 174.908 174.900 -0.122 0.000 0.778 304 G CA 1.286 46.339 45.100 -0.079 0.000 1.067 304 G HN 0.496 nan 8.290 nan 0.000 0.325 305 T N 1.674 116.173 114.554 -0.092 0.000 2.952 305 T HA 0.289 4.640 4.350 0.003 0.000 0.286 305 T C 0.038 174.702 174.700 -0.061 0.000 1.024 305 T CA -0.721 61.313 62.100 -0.110 0.000 1.029 305 T CB 1.564 70.376 68.868 -0.093 0.000 1.094 305 T HN 0.426 nan 8.240 nan 0.000 0.515 306 D N 1.680 122.049 120.400 -0.052 0.000 2.426 306 D HA 0.048 4.690 4.640 0.003 0.000 0.261 306 D C 1.156 177.463 176.300 0.011 0.000 1.245 306 D CA 0.222 54.212 54.000 -0.017 0.000 0.917 306 D CB 0.418 41.216 40.800 -0.005 0.000 1.123 306 D HN 0.488 nan 8.370 nan 0.000 0.508 307 T N 2.027 116.592 114.554 0.017 0.000 3.026 307 T HA -0.161 4.191 4.350 0.003 0.000 0.271 307 T C 0.912 175.648 174.700 0.061 0.000 1.149 307 T CA 0.714 62.838 62.100 0.040 0.000 1.088 307 T CB 0.045 68.932 68.868 0.032 0.000 0.857 307 T HN 0.403 nan 8.240 nan 0.000 0.551 308 D N -0.206 120.233 120.400 0.065 0.000 2.084 308 D HA 0.016 4.658 4.640 0.003 0.000 0.199 308 D C 1.328 177.743 176.300 0.192 0.000 0.981 308 D CA 1.266 55.326 54.000 0.099 0.000 0.841 308 D CB -0.053 40.796 40.800 0.081 0.000 0.997 308 D HN 0.530 nan 8.370 nan 0.000 0.454 309 Y N -0.956 119.351 120.300 0.012 0.000 3.194 309 Y HA -0.005 4.546 4.550 0.003 0.000 0.205 309 Y C 0.050 175.953 175.900 0.004 0.000 1.058 309 Y CA 0.637 58.740 58.100 0.004 0.000 1.568 309 Y CB 0.258 38.713 38.460 -0.008 0.000 1.421 309 Y HN -0.262 nan 8.280 nan 0.000 0.394 310 D N 0.742 121.168 120.400 0.044 0.000 3.852 310 D HA -0.367 4.274 4.640 0.003 0.000 0.164 310 D C 0.018 176.150 176.300 -0.281 0.000 0.807 310 D CA 2.485 56.470 54.000 -0.025 0.000 0.906 310 D CB -1.119 39.681 40.800 -0.000 0.000 0.424 310 D HN 0.655 nan 8.370 nan 0.000 0.365 311 N N -3.099 115.481 118.700 -0.199 0.000 2.066 311 N HA 0.058 4.800 4.740 0.003 0.000 0.223 311 N C -0.043 175.542 175.510 0.125 0.000 1.403 311 N CA 0.736 53.548 53.050 -0.396 0.000 0.766 311 N CB 0.731 38.723 38.487 -0.825 0.000 1.207 311 N HN 0.310 nan 8.380 nan 0.000 0.545 312 T N -2.134 112.521 114.554 0.168 0.000 3.107 312 T HA -0.019 4.333 4.350 0.003 0.000 0.249 312 T C 1.113 175.906 174.700 0.155 0.000 1.096 312 T CA 0.426 62.664 62.100 0.231 0.000 1.012 312 T CB -0.055 68.885 68.868 0.121 0.000 0.977 312 T HN 0.139 nan 8.240 nan 0.000 0.527 313 D N 1.197 121.650 120.400 0.087 0.000 2.348 313 D HA 0.002 4.643 4.640 0.003 0.000 0.211 313 D C 0.329 176.693 176.300 0.106 0.000 0.998 313 D CA 0.126 54.176 54.000 0.084 0.000 0.873 313 D CB 0.011 40.843 40.800 0.054 0.000 0.925 313 D HN 0.429 nan 8.370 nan 0.000 0.524 314 K N 0.555 121.056 120.400 0.169 0.000 2.206 314 K HA 0.426 4.748 4.320 0.003 0.000 0.264 314 K C 0.325 177.227 176.600 0.502 0.000 0.967 314 K CA -0.700 55.742 56.287 0.259 0.000 0.844 314 K CB 3.198 35.811 32.500 0.189 0.000 1.099 314 K HN -0.244 nan 8.250 nan 0.000 0.441 315 V N 2.583 122.725 119.914 0.381 0.000 2.502 315 V HA 0.097 4.219 4.120 0.003 0.000 0.234 315 V C 0.859 177.210 176.094 0.427 0.000 1.072 315 V CA 0.841 63.343 62.300 0.336 0.000 1.094 315 V CB -0.214 31.686 31.823 0.128 0.000 0.761 315 V HN 0.896 nan 8.190 nan 0.000 0.489 316 M N -0.663 119.167 119.600 0.384 0.000 2.891 316 M HA 0.778 5.260 4.480 0.003 0.000 0.319 316 M C -0.807 175.663 176.300 0.284 0.000 1.395 316 M CA -0.738 54.796 55.300 0.389 0.000 1.037 316 M CB 1.821 34.451 32.600 0.050 0.000 2.073 316 M HN 0.011 nan 8.290 nan 0.000 0.596 317 R N -0.126 120.368 120.500 -0.010 0.000 2.535 317 R HA 0.551 4.893 4.340 0.003 0.000 0.274 317 R C -2.478 173.725 176.300 -0.161 0.000 1.090 317 R CA -0.384 55.661 56.100 -0.092 0.000 0.930 317 R CB 1.400 31.642 30.300 -0.097 0.000 1.223 317 R HN 0.709 nan 8.270 nan 0.000 0.441 318 F N 4.543 124.609 119.950 0.194 0.000 2.597 318 F HA 0.209 4.738 4.527 0.003 0.000 0.336 318 F C -0.025 175.878 175.800 0.170 0.000 1.432 318 F CA -0.753 57.373 58.000 0.211 0.000 1.120 318 F CB 1.060 40.231 39.000 0.286 0.000 1.253 318 F HN 0.308 nan 8.300 nan 0.000 0.546 319 V N 0.486 120.551 119.914 0.252 0.000 2.599 319 V HA 0.311 4.433 4.120 0.003 0.000 0.300 319 V C 0.646 176.833 176.094 0.155 0.000 1.034 319 V CA -1.156 61.240 62.300 0.160 0.000 1.115 319 V CB 0.078 31.925 31.823 0.039 0.000 0.934 319 V HN 0.264 nan 8.190 nan 0.000 0.485 320 V N 2.370 122.372 119.914 0.147 0.000 3.209 320 V HA 0.352 4.473 4.120 0.003 0.000 0.305 320 V C 1.674 177.797 176.094 0.048 0.000 1.127 320 V CA 0.592 62.945 62.300 0.087 0.000 1.235 320 V CB -0.521 31.389 31.823 0.144 0.000 0.987 320 V HN 1.408 nan 8.190 nan 0.000 0.499 321 A N 0.472 123.297 122.820 0.009 0.000 1.930 321 A HA 0.234 4.555 4.320 0.003 0.000 0.215 321 A C 0.758 178.372 177.584 0.049 0.000 1.176 321 A CA 1.358 53.410 52.037 0.024 0.000 0.632 321 A CB -0.679 18.327 19.000 0.010 0.000 0.819 321 A HN 1.230 nan 8.150 nan 0.000 0.445 322 D N -2.208 118.219 120.400 0.045 0.000 6.018 322 D HA -0.100 4.542 4.640 0.003 0.000 0.288 322 D C -1.378 174.944 176.300 0.036 0.000 2.171 322 D CA 0.830 54.855 54.000 0.041 0.000 1.557 322 D CB -0.953 39.873 40.800 0.042 0.000 0.987 322 D HN 0.481 nan 8.370 nan 0.000 1.066 323 D N 0.267 120.685 120.400 0.030 0.000 2.557 323 D HA 0.285 4.927 4.640 0.003 0.000 0.236 323 D C 0.146 176.457 176.300 0.019 0.000 1.154 323 D CA -0.195 53.820 54.000 0.025 0.000 0.985 323 D CB 0.364 41.176 40.800 0.021 0.000 1.010 323 D HN 0.228 nan 8.370 nan 0.000 0.516 324 T N 0.663 115.228 114.554 0.019 0.000 3.440 324 T HA 0.093 4.445 4.350 0.003 0.000 0.209 324 T C 0.583 175.285 174.700 0.004 0.000 0.906 324 T CA 0.512 62.618 62.100 0.010 0.000 1.757 324 T CB -0.016 68.858 68.868 0.010 0.000 1.568 324 T HN 0.342 nan 8.240 nan 0.000 0.454 325 T N 1.739 116.294 114.554 0.001 0.000 2.963 325 T HA 0.409 4.761 4.350 0.003 0.000 0.328 325 T C -0.099 174.602 174.700 0.001 0.000 1.048 325 T CA -0.479 61.619 62.100 -0.003 0.000 1.033 325 T CB 1.873 70.733 68.868 -0.014 0.000 1.010 325 T HN 0.280 nan 8.240 nan 0.000 0.469 326 Q N 1.935 121.741 119.800 0.011 0.000 2.198 326 Q HA 0.174 4.516 4.340 0.003 0.000 0.209 326 Q C -1.036 174.975 176.000 0.017 0.000 0.848 326 Q CA -0.962 54.853 55.803 0.020 0.000 0.974 326 Q CB 0.005 28.761 28.738 0.031 0.000 1.115 326 Q HN 0.437 nan 8.270 nan 0.000 0.494 327 P HA -0.016 nan 4.420 nan 0.000 0.217 327 P C -0.385 176.921 177.300 0.011 0.000 1.151 327 P CA 1.014 64.120 63.100 0.010 0.000 0.828 327 P CB 0.219 31.922 31.700 0.005 0.000 0.788 328 D N -1.586 118.818 120.400 0.007 0.000 2.549 328 D HA 0.167 4.808 4.640 0.003 0.000 0.251 328 D C -0.090 176.214 176.300 0.006 0.000 1.153 328 D CA -0.328 53.676 54.000 0.007 0.000 0.861 328 D CB 0.682 41.483 40.800 0.002 0.000 1.207 328 D HN -0.281 nan 8.370 nan 0.000 0.543 329 T N 1.620 116.186 114.554 0.021 0.000 3.380 329 T HA 0.216 4.568 4.350 0.003 0.000 0.250 329 T C 0.182 174.899 174.700 0.029 0.000 1.082 329 T CA 0.044 62.165 62.100 0.035 0.000 0.968 329 T CB -0.480 68.424 68.868 0.059 0.000 1.027 329 T HN 0.493 nan 8.240 nan 0.000 0.575 330 S N -0.417 115.290 115.700 0.010 0.000 3.918 330 S HA -0.144 4.327 4.470 0.003 0.000 0.653 330 S C -0.063 174.553 174.600 0.027 0.000 1.661 330 S CA -0.494 57.712 58.200 0.011 0.000 1.805 330 S CB -0.465 62.739 63.200 0.007 0.000 0.331 330 S HN 0.289 nan 8.310 nan 0.000 1.611 331 V N 2.180 122.111 119.914 0.028 0.000 2.481 331 V HA 0.498 4.620 4.120 0.003 0.000 0.286 331 V C 0.599 176.722 176.094 0.047 0.000 1.042 331 V CA -0.039 62.282 62.300 0.034 0.000 0.928 331 V CB 1.700 33.539 31.823 0.027 0.000 0.986 331 V HN 0.840 nan 8.190 nan 0.000 0.462 332 V N 8.655 128.599 119.914 0.050 0.000 2.673 332 V HA 0.197 4.319 4.120 0.003 0.000 0.303 332 V C -1.944 174.186 176.094 0.061 0.000 1.046 332 V CA -1.204 61.132 62.300 0.060 0.000 1.126 332 V CB 1.092 32.947 31.823 0.054 0.000 0.934 332 V HN 0.878 nan 8.190 nan 0.000 0.487 333 P HA 0.107 nan 4.420 nan 0.000 0.255 333 P C 0.111 177.455 177.300 0.073 0.000 1.173 333 P CA 0.786 63.932 63.100 0.076 0.000 0.780 333 P CB 0.316 32.070 31.700 0.090 0.000 0.758 334 A N 4.444 127.305 122.820 0.068 0.000 3.267 334 A HA 0.028 4.350 4.320 0.003 0.000 0.157 334 A C 1.668 179.311 177.584 0.099 0.000 1.939 334 A CA 0.375 52.453 52.037 0.068 0.000 1.087 334 A CB -0.618 18.414 19.000 0.053 0.000 1.824 334 A HN 0.546 nan 8.150 nan 0.000 0.821 335 N N -0.993 117.769 118.700 0.104 0.000 2.412 335 N HA 0.052 4.794 4.740 0.003 0.000 0.184 335 N C 0.793 176.371 175.510 0.113 0.000 1.101 335 N CA 0.627 53.780 53.050 0.171 0.000 0.881 335 N CB -0.123 38.449 38.487 0.142 0.000 0.969 335 N HN 0.558 nan 8.380 nan 0.000 0.459 336 L N -1.489 119.773 121.223 0.064 0.000 3.497 336 L HA -0.408 3.933 4.340 0.003 0.000 0.054 336 L C 0.061 176.921 176.870 -0.018 0.000 4.400 336 L CA 2.229 57.082 54.840 0.022 0.000 0.545 336 L CB -1.130 40.943 42.059 0.022 0.000 3.530 336 L HN 0.479 nan 8.230 nan 0.000 0.785 337 R N -1.339 119.121 120.500 -0.067 0.000 2.789 337 R HA 0.506 4.848 4.340 0.003 0.000 0.279 337 R C -1.475 174.744 176.300 -0.134 0.000 1.010 337 R CA -0.698 55.351 56.100 -0.086 0.000 0.855 337 R CB 0.621 30.870 30.300 -0.085 0.000 1.312 337 R HN 0.109 nan 8.270 nan 0.000 0.479 338 D N 0.744 121.073 120.400 -0.119 0.000 2.198 338 D HA 0.502 5.144 4.640 0.003 0.000 0.247 338 D C -0.697 175.470 176.300 -0.221 0.000 1.010 338 D CA -0.487 53.426 54.000 -0.144 0.000 0.880 338 D CB 2.202 42.952 40.800 -0.084 0.000 1.209 338 D HN 0.451 nan 8.370 nan 0.000 0.451 339 V N 1.378 121.074 119.914 -0.364 0.000 2.581 339 V HA 0.424 4.545 4.120 0.003 0.000 0.303 339 V C -2.162 173.601 176.094 -0.550 0.000 1.041 339 V CA -1.866 60.073 62.300 -0.602 0.000 0.907 339 V CB 1.401 32.533 31.823 -1.152 0.000 0.994 339 V HN 0.414 nan 8.190 nan 0.000 0.442 340 P HA 0.074 nan 4.420 nan 0.000 0.263 340 P C 0.144 177.416 177.300 -0.046 0.000 1.386 340 P CA 0.287 63.290 63.100 -0.162 0.000 0.797 340 P CB -0.480 31.159 31.700 -0.103 0.000 1.381 341 F N -2.799 117.138 119.950 -0.021 0.000 2.730 341 F HA 0.502 5.031 4.527 0.003 0.000 0.295 341 F C -1.710 174.071 175.800 -0.031 0.000 1.143 341 F CA -3.260 54.724 58.000 -0.026 0.000 1.367 341 F CB -1.425 37.571 39.000 -0.006 0.000 0.970 341 F HN -0.067 nan 8.300 nan 0.000 0.514 342 P HA 0.077 nan 4.420 nan 0.000 0.231 342 P C -0.110 177.229 177.300 0.064 0.000 1.168 342 P CA 0.807 64.014 63.100 0.178 0.000 0.779 342 P CB 0.327 32.094 31.700 0.111 0.000 0.844 343 S N 1.531 117.240 115.700 0.015 0.000 2.512 343 S HA 0.369 4.841 4.470 0.003 0.000 0.291 343 S C -2.470 172.094 174.600 -0.060 0.000 1.151 343 S CA -0.820 57.356 58.200 -0.040 0.000 1.120 343 S CB 0.300 63.446 63.200 -0.090 0.000 1.029 343 S HN 0.048 nan 8.310 nan 0.000 0.485 344 P HA 0.298 nan 4.420 nan 0.000 0.284 344 P C -0.680 176.604 177.300 -0.027 0.000 1.432 344 P CA -0.421 62.657 63.100 -0.036 0.000 0.929 344 P CB 0.557 32.233 31.700 -0.039 0.000 1.158 345 T N 2.630 117.170 114.554 -0.024 0.000 2.776 345 T HA 0.248 4.600 4.350 0.003 0.000 0.292 345 T C 0.478 175.189 174.700 0.018 0.000 0.921 345 T CA -0.080 62.021 62.100 0.001 0.000 1.038 345 T CB -0.462 68.415 68.868 0.015 0.000 0.910 345 T HN 0.348 nan 8.240 nan 0.000 0.536 346 T N 2.196 116.758 114.554 0.014 0.000 3.145 346 T HA 0.421 4.773 4.350 0.003 0.000 0.348 346 T C 0.128 174.842 174.700 0.024 0.000 1.299 346 T CA -0.927 61.184 62.100 0.017 0.000 1.037 346 T CB -0.227 68.644 68.868 0.005 0.000 1.122 346 T HN 0.405 nan 8.240 nan 0.000 0.600 347 N N 1.150 119.873 118.700 0.038 0.000 2.563 347 N HA 0.530 5.272 4.740 0.003 0.000 0.288 347 N C -0.318 175.211 175.510 0.032 0.000 1.246 347 N CA -1.254 51.817 53.050 0.035 0.000 0.946 347 N CB 0.913 39.428 38.487 0.047 0.000 1.213 347 N HN 0.562 nan 8.380 nan 0.000 0.578 348 T N 0.166 114.731 114.554 0.018 0.000 2.817 348 T HA 0.200 4.552 4.350 0.003 0.000 0.295 348 T C -2.376 172.328 174.700 0.007 0.000 0.958 348 T CA -1.201 60.902 62.100 0.004 0.000 1.157 348 T CB 0.092 68.952 68.868 -0.013 0.000 0.898 348 T HN 0.223 nan 8.240 nan 0.000 0.536 349 P HA 0.165 nan 4.420 nan 0.000 0.269 349 P C 0.230 177.488 177.300 -0.070 0.000 1.209 349 P CA -0.449 62.669 63.100 0.030 0.000 0.776 349 P CB 0.510 32.231 31.700 0.034 0.000 0.876 350 R N 2.504 122.933 120.500 -0.117 0.000 2.347 350 R HA 0.129 4.471 4.340 0.003 0.000 0.304 350 R C 0.141 176.065 176.300 -0.626 0.000 1.072 350 R CA 0.001 55.805 56.100 -0.493 0.000 0.980 350 R CB 0.362 30.118 30.300 -0.907 0.000 0.986 350 R HN 0.527 nan 8.270 nan 0.000 0.448 351 Q N 3.627 122.994 119.800 -0.721 0.000 2.347 351 Q HA 0.283 4.625 4.340 0.003 0.000 0.262 351 Q C -1.139 174.402 176.000 -0.765 0.000 0.980 351 Q CA -0.253 55.230 55.803 -0.534 0.000 0.867 351 Q CB 1.277 29.837 28.738 -0.297 0.000 1.242 351 Q HN 0.344 nan 8.270 nan 0.000 0.453 352 F N 1.616 121.485 119.950 -0.136 0.000 2.449 352 F HA 0.425 4.954 4.527 0.003 0.000 0.342 352 F C 0.299 175.956 175.800 -0.240 0.000 1.127 352 F CA -0.755 57.114 58.000 -0.218 0.000 0.975 352 F CB 1.325 40.220 39.000 -0.175 0.000 1.146 352 F HN 0.215 nan 8.300 nan 0.000 0.444 353 R N 3.319 123.714 120.500 -0.174 0.000 2.255 353 R HA 0.488 4.829 4.340 0.003 0.000 0.326 353 R C -0.342 175.778 176.300 -0.301 0.000 0.986 353 R CA -0.229 55.794 56.100 -0.129 0.000 0.847 353 R CB 0.935 31.183 30.300 -0.086 0.000 1.111 353 R HN 0.604 nan 8.270 nan 0.000 0.452 354 F N 0.532 120.487 119.950 0.008 0.000 2.403 354 F HA 0.249 4.778 4.527 0.003 0.000 0.263 354 F C 1.835 177.496 175.800 -0.232 0.000 1.020 354 F CA -0.132 57.787 58.000 -0.135 0.000 1.091 354 F CB -0.518 38.340 39.000 -0.237 0.000 1.141 354 F HN 0.533 nan 8.300 nan 0.000 0.633 355 G N 0.787 109.560 108.800 -0.046 0.000 2.272 355 G HA2 0.328 4.290 3.960 0.003 0.000 0.247 355 G HA3 0.328 4.290 3.960 0.003 0.000 0.247 355 G C 0.022 174.992 174.900 0.116 0.000 1.272 355 G CA -0.027 45.164 45.100 0.153 0.000 0.921 355 G HN 0.351 nan 8.290 nan 0.000 0.495 356 R N 0.075 120.629 120.500 0.090 0.000 3.179 356 R HA -0.129 4.212 4.340 0.003 0.000 0.340 356 R C 0.612 176.896 176.300 -0.027 0.000 1.068 356 R CA 0.586 56.706 56.100 0.034 0.000 0.790 356 R CB -2.487 27.826 30.300 0.022 0.000 1.625 356 R HN 0.967 nan 8.270 nan 0.000 0.451 357 T N -0.805 113.739 114.554 -0.016 0.000 2.791 357 T HA 0.329 4.680 4.350 0.003 0.000 0.323 357 T C 1.131 175.769 174.700 -0.104 0.000 1.082 357 T CA 0.670 62.737 62.100 -0.055 0.000 1.084 357 T CB 0.664 69.549 68.868 0.028 0.000 0.992 357 T HN 0.451 nan 8.240 nan 0.000 0.547 358 G N 4.580 113.177 108.800 -0.339 0.000 2.257 358 G HA2 0.212 4.174 3.960 0.003 0.000 0.235 358 G HA3 0.212 4.174 3.960 0.003 0.000 0.235 358 G C -1.591 173.361 174.900 0.086 0.000 1.225 358 G CA -0.815 44.046 45.100 -0.397 0.000 0.878 358 G HN 0.616 nan 8.290 nan 0.000 0.505 359 P HA -0.139 nan 4.420 nan 0.000 0.203 359 P C 1.733 179.149 177.300 0.193 0.000 1.002 359 P CA 1.950 65.136 63.100 0.142 0.000 0.964 359 P CB -0.122 31.652 31.700 0.123 0.000 0.727 360 T N -2.158 112.521 114.554 0.209 0.000 3.509 360 T HA 0.001 4.352 4.350 0.003 0.000 0.250 360 T C -0.269 174.529 174.700 0.163 0.000 1.076 360 T CA 0.081 62.266 62.100 0.142 0.000 0.966 360 T CB -1.235 67.680 68.868 0.077 0.000 1.046 360 T HN 0.092 nan 8.240 nan 0.000 0.591 361 W N 2.114 123.414 121.300 0.001 0.000 2.322 361 W HA 0.312 4.974 4.660 0.003 0.000 0.307 361 W C 1.325 177.831 176.519 -0.021 0.000 1.220 361 W CA -0.879 56.466 57.345 -0.001 0.000 1.210 361 W CB 0.508 29.979 29.460 0.018 0.000 1.223 361 W HN 0.131 nan 8.180 nan 0.000 0.511 362 T N 1.421 116.046 114.554 0.119 0.000 3.014 362 T HA 0.071 4.422 4.350 0.003 0.000 0.263 362 T C 0.879 175.624 174.700 0.075 0.000 1.078 362 T CA 0.281 62.407 62.100 0.042 0.000 1.135 362 T CB -0.035 68.810 68.868 -0.037 0.000 0.895 362 T HN 0.212 nan 8.240 nan 0.000 0.480 363 I N 3.397 124.061 120.570 0.157 0.000 2.483 363 I HA 0.107 4.279 4.170 0.003 0.000 0.291 363 I C -0.432 175.769 176.117 0.139 0.000 1.112 363 I CA -0.443 60.952 61.300 0.158 0.000 1.350 363 I CB -0.528 37.593 38.000 0.201 0.000 1.419 363 I HN 0.108 nan 8.210 nan 0.000 0.523 364 N N 4.888 123.646 118.700 0.098 0.000 2.440 364 N HA 0.367 5.108 4.740 0.003 0.000 0.265 364 N C 0.234 175.802 175.510 0.096 0.000 1.239 364 N CA 0.221 53.309 53.050 0.062 0.000 0.909 364 N CB 0.875 39.387 38.487 0.041 0.000 1.066 364 N HN 0.809 nan 8.380 nan 0.000 0.474 365 G N 0.082 108.923 108.800 0.069 0.000 2.694 365 G HA2 0.551 4.513 3.960 0.003 0.000 0.290 365 G HA3 0.551 4.513 3.960 0.003 0.000 0.290 365 G C -1.404 173.498 174.900 0.004 0.000 1.386 365 G CA -0.523 44.609 45.100 0.054 0.000 0.872 365 G HN 0.358 nan 8.290 nan 0.000 0.475 366 V N 1.401 121.293 119.914 -0.037 0.000 2.334 366 V HA 0.523 4.645 4.120 0.003 0.000 0.281 366 V C 0.916 176.959 176.094 -0.085 0.000 1.016 366 V CA 0.278 62.469 62.300 -0.182 0.000 0.832 366 V CB 0.503 32.216 31.823 -0.183 0.000 0.999 366 V HN 2.084 nan 8.190 nan 0.000 0.439 367 A N 5.134 127.882 122.820 -0.121 0.000 2.415 367 A HA -0.209 4.112 4.320 0.003 0.000 0.292 367 A C 0.903 178.562 177.584 0.126 0.000 1.452 367 A CA 1.481 53.498 52.037 -0.033 0.000 0.750 367 A CB -1.453 17.539 19.000 -0.013 0.000 1.099 367 A HN 1.805 nan 8.150 nan 0.000 0.391 368 F N -4.515 115.358 119.950 -0.128 0.000 2.329 368 F HA -0.205 4.323 4.527 0.003 0.000 0.651 368 F C 0.787 176.535 175.800 -0.087 0.000 0.493 368 F CA 1.668 59.588 58.000 -0.134 0.000 1.379 368 F CB -1.576 37.358 39.000 -0.110 0.000 2.159 368 F HN 1.713 nan 8.300 nan 0.000 0.260 369 A N 1.064 123.908 122.820 0.040 0.000 2.325 369 A HA 0.641 4.963 4.320 0.003 0.000 0.333 369 A C -0.600 176.974 177.584 -0.016 0.000 1.155 369 A CA 0.247 52.256 52.037 -0.047 0.000 0.814 369 A CB 0.844 19.821 19.000 -0.037 0.000 1.206 369 A HN 0.272 nan 8.150 nan 0.000 0.482 370 D N 0.521 120.913 120.400 -0.013 0.000 2.326 370 D HA 0.412 5.054 4.640 0.003 0.000 0.248 370 D C 1.047 177.335 176.300 -0.021 0.000 1.001 370 D CA -0.601 53.405 54.000 0.011 0.000 0.961 370 D CB 0.483 41.315 40.800 0.054 0.000 1.183 370 D HN 0.104 nan 8.370 nan 0.000 0.502 371 V N -0.266 119.627 119.914 -0.034 0.000 2.490 371 V HA -0.275 3.846 4.120 0.003 0.000 0.250 371 V C 2.477 178.509 176.094 -0.102 0.000 1.061 371 V CA 1.675 63.908 62.300 -0.113 0.000 1.064 371 V CB -1.075 30.630 31.823 -0.198 0.000 0.670 371 V HN 0.597 nan 8.190 nan 0.000 0.461 372 Q N 0.069 119.854 119.800 -0.024 0.000 2.217 372 Q HA -0.264 4.078 4.340 0.003 0.000 0.209 372 Q C 2.092 178.080 176.000 -0.020 0.000 0.988 372 Q CA 2.096 57.900 55.803 0.000 0.000 0.878 372 Q CB -0.013 28.772 28.738 0.079 0.000 0.909 372 Q HN 0.743 nan 8.270 nan 0.000 0.424 373 N N -0.631 118.055 118.700 -0.023 0.000 2.333 373 N HA 0.110 4.852 4.740 0.003 0.000 0.234 373 N C -0.647 174.851 175.510 -0.020 0.000 1.035 373 N CA 0.535 53.570 53.050 -0.025 0.000 1.171 373 N CB 0.508 38.970 38.487 -0.041 0.000 1.503 373 N HN -0.115 nan 8.380 nan 0.000 0.624 374 R N 0.179 120.668 120.500 -0.018 0.000 2.572 374 R HA 0.286 4.628 4.340 0.003 0.000 0.273 374 R C -0.542 175.771 176.300 0.022 0.000 1.168 374 R CA -0.424 55.679 56.100 0.005 0.000 1.021 374 R CB 0.397 30.697 30.300 0.000 0.000 1.249 374 R HN 0.393 nan 8.270 nan 0.000 0.423 375 L N 1.880 123.133 121.223 0.049 0.000 2.159 375 L HA 0.151 4.493 4.340 0.003 0.000 0.202 375 L C -0.589 176.347 176.870 0.109 0.000 1.127 375 L CA 0.377 55.264 54.840 0.079 0.000 0.838 375 L CB 0.073 42.203 42.059 0.119 0.000 1.097 375 L HN 0.599 nan 8.230 nan 0.000 0.625 376 L N -1.788 119.544 121.223 0.182 0.000 2.834 376 L HA 0.604 4.946 4.340 0.003 0.000 0.236 376 L C 0.071 177.099 176.870 0.264 0.000 1.457 376 L CA -0.812 54.172 54.840 0.240 0.000 1.512 376 L CB 0.827 43.099 42.059 0.353 0.000 1.761 376 L HN 0.865 nan 8.230 nan 0.000 0.515 377 A N 0.944 123.943 122.820 0.298 0.000 2.462 377 A HA 0.247 4.568 4.320 0.003 0.000 0.243 377 A C -0.613 177.130 177.584 0.265 0.000 1.076 377 A CA -0.149 52.019 52.037 0.219 0.000 0.773 377 A CB -0.359 18.721 19.000 0.133 0.000 1.010 377 A HN 0.572 nan 8.150 nan 0.000 0.493 378 N N 1.161 119.970 118.700 0.181 0.000 2.434 378 N HA 0.389 5.130 4.740 0.003 0.000 0.272 378 N C -1.132 174.453 175.510 0.125 0.000 1.040 378 N CA -0.223 52.933 53.050 0.177 0.000 0.956 378 N CB 1.736 40.297 38.487 0.122 0.000 1.108 378 N HN 0.290 nan 8.380 nan 0.000 0.481 379 V N 3.178 123.157 119.914 0.109 0.000 2.326 379 V HA 0.296 4.418 4.120 0.003 0.000 0.281 379 V C -2.169 173.945 176.094 0.034 0.000 1.015 379 V CA -2.002 60.280 62.300 -0.029 0.000 0.823 379 V CB 1.419 32.981 31.823 -0.436 0.000 1.009 379 V HN 0.449 nan 8.190 nan 0.000 0.436 380 P HA -0.015 nan 4.420 nan 0.000 0.263 380 P C -0.103 177.255 177.300 0.097 0.000 1.175 380 P CA 0.323 63.470 63.100 0.079 0.000 0.761 380 P CB 0.371 32.114 31.700 0.072 0.000 0.794 381 V N 2.832 122.808 119.914 0.103 0.000 2.572 381 V HA 0.389 4.510 4.120 0.003 0.000 0.291 381 V C 1.674 177.809 176.094 0.068 0.000 1.039 381 V CA 1.172 63.535 62.300 0.105 0.000 1.055 381 V CB -0.150 31.734 31.823 0.101 0.000 0.969 381 V HN 1.011 nan 8.190 nan 0.000 0.482 382 G N 3.555 112.380 108.800 0.041 0.000 2.308 382 G HA2 -0.246 3.716 3.960 0.003 0.000 0.221 382 G HA3 -0.246 3.716 3.960 0.003 0.000 0.221 382 G C 0.446 175.471 174.900 0.209 0.000 1.032 382 G CA 0.040 45.163 45.100 0.039 0.000 0.623 382 G HN 0.789 nan 8.290 nan 0.000 0.506 383 T N 0.584 115.262 114.554 0.207 0.000 2.791 383 T HA 0.398 4.749 4.350 0.003 0.000 0.323 383 T C 0.197 175.113 174.700 0.360 0.000 1.082 383 T CA 0.965 63.210 62.100 0.241 0.000 1.084 383 T CB 1.987 70.964 68.868 0.181 0.000 0.992 383 T HN 1.483 nan 8.240 nan 0.000 0.547 384 V N 2.216 122.286 119.914 0.260 0.000 2.488 384 V HA 0.452 4.574 4.120 0.003 0.000 0.293 384 V C -0.719 175.480 176.094 0.176 0.000 1.027 384 V CA -0.671 61.748 62.300 0.199 0.000 0.862 384 V CB 1.424 33.277 31.823 0.051 0.000 1.008 384 V HN 0.840 nan 8.190 nan 0.000 0.428 385 E N 5.617 125.967 120.200 0.250 0.000 2.227 385 E HA 0.568 4.920 4.350 0.003 0.000 0.268 385 E C -0.880 175.821 176.600 0.168 0.000 0.990 385 E CA -0.906 55.651 56.400 0.262 0.000 0.856 385 E CB 1.973 31.963 29.700 0.484 0.000 1.159 385 E HN 0.655 nan 8.360 nan 0.000 0.401 386 R N 1.270 121.906 120.500 0.226 0.000 2.255 386 R HA 0.283 4.625 4.340 0.003 0.000 0.326 386 R C -0.831 175.724 176.300 0.425 0.000 0.986 386 R CA -0.616 55.605 56.100 0.202 0.000 0.847 386 R CB 0.857 31.225 30.300 0.113 0.000 1.111 386 R HN 0.368 nan 8.270 nan 0.000 0.452 387 W N 1.591 122.909 121.300 0.030 0.000 2.478 387 W HA 0.287 4.949 4.660 0.003 0.000 0.318 387 W C 0.313 176.863 176.519 0.051 0.000 1.062 387 W CA -0.876 56.510 57.345 0.069 0.000 1.210 387 W CB 1.017 30.558 29.460 0.135 0.000 1.325 387 W HN 0.461 nan 8.180 nan 0.000 0.496 388 E N 3.268 123.596 120.200 0.214 0.000 2.073 388 E HA 0.246 4.598 4.350 0.003 0.000 0.269 388 E C -0.968 175.763 176.600 0.220 0.000 0.917 388 E CA -0.561 55.922 56.400 0.138 0.000 0.757 388 E CB 0.502 30.221 29.700 0.032 0.000 1.111 388 E HN 0.106 nan 8.360 nan 0.000 0.410 389 L N 6.329 127.716 121.223 0.274 0.000 2.278 389 L HA 0.391 4.732 4.340 0.003 0.000 0.287 389 L C -0.035 177.025 176.870 0.316 0.000 1.072 389 L CA -0.202 54.887 54.840 0.415 0.000 0.819 389 L CB 0.153 42.411 42.059 0.332 0.000 1.176 389 L HN 0.561 nan 8.230 nan 0.000 0.435 390 I N 3.670 124.457 120.570 0.361 0.000 2.355 390 I HA 0.263 4.435 4.170 0.003 0.000 0.288 390 I C 0.179 176.466 176.117 0.284 0.000 0.999 390 I CA -0.381 61.059 61.300 0.233 0.000 1.163 390 I CB 1.441 39.513 38.000 0.120 0.000 1.316 390 I HN 0.493 nan 8.210 nan 0.000 0.454 391 N N 5.573 124.416 118.700 0.237 0.000 2.546 391 N HA 0.362 5.104 4.740 0.003 0.000 0.238 391 N C 0.299 175.917 175.510 0.179 0.000 0.984 391 N CA -0.451 52.754 53.050 0.258 0.000 0.935 391 N CB 1.653 40.346 38.487 0.343 0.000 1.122 391 N HN 0.672 nan 8.380 nan 0.000 0.510 392 A N 2.517 125.427 122.820 0.149 0.000 2.268 392 A HA 0.375 4.696 4.320 0.003 0.000 0.221 392 A C 1.434 179.092 177.584 0.124 0.000 1.287 392 A CA 0.254 52.354 52.037 0.105 0.000 0.902 392 A CB -1.196 17.845 19.000 0.068 0.000 0.877 392 A HN 1.123 nan 8.150 nan 0.000 0.487 393 G N -0.763 108.140 108.800 0.172 0.000 2.143 393 G HA2 -0.294 3.668 3.960 0.003 0.000 0.249 393 G HA3 -0.294 3.668 3.960 0.003 0.000 0.249 393 G C 0.280 175.313 174.900 0.221 0.000 0.981 393 G CA 0.507 45.705 45.100 0.162 0.000 0.665 393 G HN 0.638 nan 8.290 nan 0.000 0.528 394 N N -0.772 118.090 118.700 0.270 0.000 2.240 394 N HA 0.356 5.097 4.740 0.003 0.000 0.240 394 N C 1.634 177.337 175.510 0.321 0.000 1.277 394 N CA 0.379 53.624 53.050 0.326 0.000 0.873 394 N CB 0.492 39.109 38.487 0.217 0.000 1.222 394 N HN 0.305 nan 8.380 nan 0.000 0.507 395 G N -0.428 108.619 108.800 0.411 0.000 3.284 395 G HA2 0.039 4.000 3.960 0.003 0.000 0.236 395 G HA3 0.039 4.000 3.960 0.003 0.000 0.236 395 G C -0.054 175.043 174.900 0.328 0.000 1.158 395 G CA -0.192 45.194 45.100 0.476 0.000 0.774 395 G HN 0.204 nan 8.290 nan 0.000 0.545 396 W N 0.154 121.518 121.300 0.107 0.000 2.388 396 W HA -0.289 4.373 4.660 0.003 0.000 0.302 396 W C 1.196 177.677 176.519 -0.064 0.000 1.799 396 W CA 1.671 59.045 57.345 0.049 0.000 1.908 396 W CB -2.069 27.469 29.460 0.130 0.000 0.927 396 W HN 0.646 nan 8.180 nan 0.000 0.459 397 T N -0.972 113.658 114.554 0.126 0.000 2.912 397 T HA 0.702 5.054 4.350 0.003 0.000 0.299 397 T C -1.019 173.671 174.700 -0.017 0.000 1.052 397 T CA -0.791 61.365 62.100 0.094 0.000 0.996 397 T CB 2.319 71.491 68.868 0.507 0.000 1.070 397 T HN 0.438 nan 8.240 nan 0.000 0.465 398 H N 2.941 122.303 119.070 0.486 0.000 2.970 398 H HA 0.340 4.897 4.556 0.003 0.000 0.315 398 H C -2.864 172.674 175.328 0.350 0.000 0.992 398 H CA -1.828 54.444 56.048 0.374 0.000 1.363 398 H CB 1.975 31.872 29.762 0.224 0.000 1.532 398 H HN 0.503 nan 8.280 nan 0.000 0.514 399 P HA 0.069 nan 4.420 nan 0.000 0.271 399 P C 0.055 177.529 177.300 0.290 0.000 1.380 399 P CA -0.195 63.092 63.100 0.313 0.000 0.992 399 P CB 0.347 32.133 31.700 0.144 0.000 1.230 400 I N 4.100 124.806 120.570 0.226 0.000 2.472 400 I HA 0.254 4.426 4.170 0.003 0.000 0.290 400 I C 0.688 177.011 176.117 0.344 0.000 1.016 400 I CA -0.335 61.047 61.300 0.137 0.000 1.348 400 I CB 0.045 37.964 38.000 -0.136 0.000 1.417 400 I HN 0.437 nan 8.210 nan 0.000 0.521 401 H N 5.958 125.148 119.070 0.200 0.000 2.689 401 H HA 0.610 5.168 4.556 0.003 0.000 0.346 401 H C -1.195 174.338 175.328 0.341 0.000 1.037 401 H CA -0.536 55.679 56.048 0.278 0.000 1.234 401 H CB 1.273 31.225 29.762 0.316 0.000 1.572 401 H HN 0.447 nan 8.280 nan 0.000 0.524 402 I N 5.158 125.732 120.570 0.006 0.000 2.377 402 I HA 0.219 4.390 4.170 0.003 0.000 0.293 402 I C 0.501 176.530 176.117 -0.146 0.000 0.987 402 I CA -0.733 60.636 61.300 0.115 0.000 1.185 402 I CB 1.199 39.357 38.000 0.264 0.000 1.341 402 I HN 0.555 nan 8.210 nan 0.000 0.455 403 H N 4.830 123.929 119.070 0.048 0.000 2.603 403 H HA 0.154 4.712 4.556 0.003 0.000 0.370 403 H C 0.795 176.175 175.328 0.086 0.000 1.225 403 H CA -0.150 55.973 56.048 0.124 0.000 1.410 403 H CB 1.635 31.605 29.762 0.346 0.000 1.495 403 H HN 0.673 nan 8.280 nan 0.000 0.602 404 L N 1.065 122.320 121.223 0.054 0.000 2.824 404 L HA -0.272 4.070 4.340 0.003 0.000 0.395 404 L C -0.443 176.405 176.870 -0.038 0.000 1.064 404 L CA 1.693 56.452 54.840 -0.135 0.000 3.242 404 L CB -1.156 40.591 42.059 -0.519 0.000 0.821 404 L HN 0.378 nan 8.230 nan 0.000 0.792 405 V N 1.186 121.077 119.914 -0.039 0.000 2.612 405 V HA 0.512 4.634 4.120 0.003 0.000 0.301 405 V C -0.387 175.606 176.094 -0.167 0.000 1.046 405 V CA 0.131 62.345 62.300 -0.143 0.000 0.946 405 V CB 1.572 33.206 31.823 -0.315 0.000 1.003 405 V HN 0.480 nan 8.190 nan 0.000 0.459 406 D N 5.481 125.763 120.400 -0.197 0.000 2.185 406 D HA 0.647 5.289 4.640 0.003 0.000 0.247 406 D C -0.961 175.234 176.300 -0.175 0.000 1.027 406 D CA -0.069 53.764 54.000 -0.278 0.000 0.861 406 D CB 1.428 42.107 40.800 -0.202 0.000 1.202 406 D HN 0.428 nan 8.370 nan 0.000 0.453 407 F N -1.445 118.490 119.950 -0.025 0.000 2.601 407 F HA 0.498 5.027 4.527 0.003 0.000 0.309 407 F C -0.682 175.156 175.800 0.062 0.000 1.089 407 F CA -1.559 56.428 58.000 -0.021 0.000 0.940 407 F CB 1.279 40.240 39.000 -0.066 0.000 1.273 407 F HN 0.032 nan 8.300 nan 0.000 0.450 408 K N 2.704 123.327 120.400 0.373 0.000 2.284 408 K HA 0.424 4.745 4.320 0.003 0.000 0.287 408 K C -0.909 175.824 176.600 0.221 0.000 1.081 408 K CA -0.580 55.878 56.287 0.285 0.000 0.910 408 K CB 1.361 33.943 32.500 0.137 0.000 1.088 408 K HN 0.833 nan 8.250 nan 0.000 0.478 409 V N 7.965 128.032 119.914 0.256 0.000 2.409 409 V HA 0.006 4.128 4.120 0.003 0.000 0.270 409 V C 1.104 177.238 176.094 0.067 0.000 1.019 409 V CA 0.422 62.813 62.300 0.152 0.000 1.066 409 V CB -0.084 31.862 31.823 0.206 0.000 1.021 409 V HN 0.809 nan 8.190 nan 0.000 0.476 410 I N 4.616 125.202 120.570 0.027 0.000 2.585 410 I HA 0.114 4.285 4.170 0.003 0.000 0.254 410 I C 0.621 176.737 176.117 -0.002 0.000 1.129 410 I CA 0.537 61.835 61.300 -0.004 0.000 1.455 410 I CB 0.276 38.269 38.000 -0.010 0.000 1.111 410 I HN 0.628 nan 8.210 nan 0.000 0.433 411 S N 0.304 116.011 115.700 0.011 0.000 2.543 411 S HA 0.505 4.977 4.470 0.003 0.000 0.271 411 S C -0.639 173.971 174.600 0.016 0.000 1.148 411 S CA -0.697 57.508 58.200 0.008 0.000 0.914 411 S CB 2.856 66.058 63.200 0.005 0.000 1.096 411 S HN 0.180 nan 8.310 nan 0.000 0.471 412 R N 1.372 121.877 120.500 0.009 0.000 2.539 412 R HA 0.338 4.680 4.340 0.003 0.000 0.295 412 R C -0.839 175.457 176.300 -0.007 0.000 1.138 412 R CA -0.301 55.803 56.100 0.006 0.000 0.936 412 R CB 0.741 31.047 30.300 0.011 0.000 1.182 412 R HN 0.664 nan 8.270 nan 0.000 0.459 413 T N 2.100 116.649 114.554 -0.008 0.000 4.354 413 T HA 0.047 4.399 4.350 0.003 0.000 0.234 413 T C 0.347 175.028 174.700 -0.033 0.000 0.798 413 T CA 0.350 62.441 62.100 -0.016 0.000 0.885 413 T CB -0.169 68.694 68.868 -0.010 0.000 1.350 413 T HN 0.412 nan 8.240 nan 0.000 0.755 414 S N 0.619 116.296 115.700 -0.037 0.000 4.089 414 S HA 0.535 5.006 4.470 0.003 0.000 0.191 414 S C 1.356 175.932 174.600 -0.039 0.000 0.964 414 S CA -0.562 57.603 58.200 -0.058 0.000 1.612 414 S CB -0.347 62.812 63.200 -0.069 0.000 0.736 414 S HN 0.571 nan 8.310 nan 0.000 0.773 415 G N 1.885 110.671 108.800 -0.024 0.000 2.202 415 G HA2 0.057 4.019 3.960 0.003 0.000 0.251 415 G HA3 0.057 4.019 3.960 0.003 0.000 0.251 415 G C -0.132 174.761 174.900 -0.012 0.000 1.219 415 G CA 0.085 45.181 45.100 -0.007 0.000 0.943 415 G HN 0.445 nan 8.290 nan 0.000 0.465 416 N N 1.153 119.845 118.700 -0.013 0.000 2.273 416 N HA 0.000 4.742 4.740 0.003 0.000 0.231 416 N C 1.286 176.788 175.510 -0.012 0.000 1.134 416 N CA -0.202 52.839 53.050 -0.014 0.000 0.856 416 N CB 0.160 38.638 38.487 -0.016 0.000 1.068 416 N HN 0.586 nan 8.380 nan 0.000 0.510 417 N N 0.367 119.060 118.700 -0.011 0.000 2.466 417 N HA 0.149 4.891 4.740 0.003 0.000 0.211 417 N C 0.543 176.046 175.510 -0.012 0.000 1.256 417 N CA 0.593 53.636 53.050 -0.012 0.000 0.840 417 N CB 0.127 38.607 38.487 -0.012 0.000 1.079 417 N HN 0.232 nan 8.380 nan 0.000 0.466 418 A N -1.985 120.828 122.820 -0.012 0.000 3.628 418 A HA -0.173 4.149 4.320 0.003 0.000 0.209 418 A C 1.535 179.112 177.584 -0.012 0.000 0.935 418 A CA 0.530 52.560 52.037 -0.012 0.000 1.962 418 A CB -1.093 17.901 19.000 -0.011 0.000 0.708 418 A HN 0.288 nan 8.150 nan 0.000 0.690 419 R N -0.840 119.652 120.500 -0.013 0.000 1.906 419 R HA 0.493 4.834 4.340 0.003 0.000 0.186 419 R C 1.856 178.148 176.300 -0.013 0.000 1.615 419 R CA 3.074 59.165 56.100 -0.014 0.000 1.265 419 R CB -0.643 29.647 30.300 -0.016 0.000 0.976 419 R HN 1.194 nan 8.270 nan 0.000 0.487 420 T N -5.962 108.584 114.554 -0.014 0.000 3.758 420 T HA 0.059 4.411 4.350 0.003 0.000 0.281 420 T C -0.221 174.474 174.700 -0.009 0.000 0.970 420 T CA -0.160 61.934 62.100 -0.011 0.000 0.875 420 T CB -0.542 68.322 68.868 -0.007 0.000 1.111 420 T HN 0.001 nan 8.240 nan 0.000 0.850 421 V N 3.306 123.212 119.914 -0.013 0.000 2.914 421 V HA 0.712 4.834 4.120 0.003 0.000 0.314 421 V C 0.024 176.083 176.094 -0.060 0.000 1.084 421 V CA -1.240 61.053 62.300 -0.011 0.000 0.963 421 V CB 1.882 33.709 31.823 0.007 0.000 1.025 421 V HN 0.345 nan 8.190 nan 0.000 0.432 422 M N 4.676 124.215 119.600 -0.102 0.000 2.240 422 M HA 0.179 4.661 4.480 0.003 0.000 0.317 422 M C -1.166 174.879 176.300 -0.426 0.000 1.087 422 M CA -2.013 53.076 55.300 -0.351 0.000 1.176 422 M CB -0.011 32.219 32.600 -0.616 0.000 1.439 422 M HN 0.381 nan 8.290 nan 0.000 0.452 423 P HA -0.148 nan 4.420 nan 0.000 0.215 423 P C 1.182 178.363 177.300 -0.198 0.000 1.157 423 P CA 1.956 64.885 63.100 -0.285 0.000 0.859 423 P CB -0.339 31.250 31.700 -0.184 0.000 0.786 424 Y N 0.282 120.608 120.300 0.045 0.000 2.574 424 Y HA 0.107 4.659 4.550 0.002 0.000 0.294 424 Y C 1.652 177.686 175.900 0.223 0.000 1.142 424 Y CA 0.110 58.259 58.100 0.082 0.000 1.314 424 Y CB -1.927 36.459 38.460 -0.123 0.000 0.991 424 Y HN -0.009 nan 8.280 nan 0.000 0.555 425 E N 0.488 120.753 120.200 0.108 0.000 2.382 425 E HA -0.014 4.337 4.350 0.003 0.000 0.190 425 E C 1.295 178.012 176.600 0.195 0.000 1.125 425 E CA 0.217 56.758 56.400 0.236 0.000 0.929 425 E CB -0.012 29.782 29.700 0.157 0.000 1.053 425 E HN 0.490 nan 8.360 nan 0.000 0.475 426 S N -0.072 115.741 115.700 0.189 0.000 2.406 426 S HA 0.007 4.479 4.470 0.003 0.000 0.224 426 S C 1.331 176.128 174.600 0.327 0.000 1.030 426 S CA 0.571 58.895 58.200 0.207 0.000 0.958 426 S CB 0.173 63.476 63.200 0.171 0.000 0.811 426 S HN 0.451 nan 8.310 nan 0.000 0.489 427 G N 1.454 110.409 108.800 0.258 0.000 2.679 427 G HA2 0.421 4.383 3.960 0.003 0.000 0.202 427 G HA3 0.421 4.383 3.960 0.003 0.000 0.202 427 G C -0.539 174.492 174.900 0.219 0.000 1.566 427 G CA -0.215 44.997 45.100 0.187 0.000 1.074 427 G HN 0.233 nan 8.290 nan 0.000 0.564 428 L N 0.242 121.516 121.223 0.085 0.000 2.331 428 L HA 0.537 4.879 4.340 0.003 0.000 0.275 428 L C 0.173 177.025 176.870 -0.031 0.000 1.022 428 L CA -0.571 54.300 54.840 0.051 0.000 0.812 428 L CB 1.996 44.034 42.059 -0.035 0.000 1.257 428 L HN 0.374 nan 8.230 nan 0.000 0.435 429 K N 1.041 121.344 120.400 -0.162 0.000 2.331 429 K HA 0.570 4.892 4.320 0.003 0.000 0.238 429 K C -0.538 175.547 176.600 -0.858 0.000 1.058 429 K CA -0.486 55.605 56.287 -0.326 0.000 0.871 429 K CB 1.667 34.149 32.500 -0.030 0.000 1.292 429 K HN 0.579 nan 8.250 nan 0.000 0.470 430 D N -1.946 118.092 120.400 -0.603 0.000 2.335 430 D HA 0.092 4.733 4.640 0.003 0.000 0.284 430 D C -0.247 176.187 176.300 0.222 0.000 1.096 430 D CA -0.010 53.690 54.000 -0.500 0.000 0.844 430 D CB 0.494 41.254 40.800 -0.066 0.000 1.454 430 D HN 0.060 nan 8.370 nan 0.000 0.526 431 V N 1.949 122.046 119.914 0.305 0.000 2.443 431 V HA 0.538 4.659 4.120 0.003 0.000 0.293 431 V C -0.563 175.811 176.094 0.466 0.000 1.021 431 V CA -1.014 61.571 62.300 0.475 0.000 0.848 431 V CB 1.973 33.945 31.823 0.248 0.000 0.998 431 V HN 0.264 nan 8.190 nan 0.000 0.424 432 V N 1.871 122.111 119.914 0.543 0.000 2.448 432 V HA 0.640 4.762 4.120 0.003 0.000 0.295 432 V C -0.661 175.675 176.094 0.405 0.000 1.025 432 V CA -0.859 61.703 62.300 0.437 0.000 0.859 432 V CB 1.458 33.500 31.823 0.365 0.000 0.988 432 V HN 0.827 nan 8.190 nan 0.000 0.431 433 W N 6.286 127.704 121.300 0.197 0.000 2.216 433 W HA 0.624 5.285 4.660 0.002 0.000 0.326 433 W C -0.669 175.926 176.519 0.125 0.000 1.319 433 W CA -1.551 55.886 57.345 0.154 0.000 1.213 433 W CB 0.716 30.265 29.460 0.148 0.000 1.171 433 W HN 0.657 nan 8.180 nan 0.000 0.557 434 L N 7.784 129.139 121.223 0.221 0.000 2.318 434 L HA 0.497 4.839 4.340 0.003 0.000 0.277 434 L C 1.002 177.666 176.870 -0.343 0.000 1.008 434 L CA -0.905 53.900 54.840 -0.058 0.000 0.846 434 L CB 0.571 42.703 42.059 0.121 0.000 1.220 434 L HN 0.578 nan 8.230 nan 0.000 0.423 435 G N 2.477 110.804 108.800 -0.788 0.000 2.486 435 G HA2 0.216 4.178 3.960 0.003 0.000 0.272 435 G HA3 0.216 4.178 3.960 0.003 0.000 0.272 435 G C 0.056 174.800 174.900 -0.260 0.000 1.426 435 G CA -0.760 43.875 45.100 -0.775 0.000 1.058 435 G HN 0.579 nan 8.290 nan 0.000 0.531 436 R N -0.045 120.336 120.500 -0.198 0.000 2.486 436 R HA 0.017 4.359 4.340 0.003 0.000 0.303 436 R C 0.631 176.894 176.300 -0.061 0.000 0.958 436 R CA 0.049 56.098 56.100 -0.085 0.000 1.077 436 R CB 0.085 30.316 30.300 -0.114 0.000 0.921 436 R HN 0.497 nan 8.270 nan 0.000 0.406 437 R N 2.026 122.536 120.500 0.017 0.000 3.322 437 R HA -0.214 4.128 4.340 0.003 0.000 0.253 437 R C -1.370 174.930 176.300 -0.001 0.000 0.987 437 R CA 0.936 57.052 56.100 0.027 0.000 0.666 437 R CB -1.535 28.772 30.300 0.012 0.000 1.072 437 R HN 0.725 nan 8.270 nan 0.000 0.447 438 E N -0.164 120.034 120.200 -0.003 0.000 2.179 438 E HA 0.380 4.731 4.350 0.003 0.000 0.275 438 E C -0.546 176.077 176.600 0.039 0.000 0.945 438 E CA -0.646 55.743 56.400 -0.019 0.000 0.792 438 E CB 1.376 31.020 29.700 -0.094 0.000 1.125 438 E HN 0.229 nan 8.360 nan 0.000 0.397 439 T N 2.051 116.625 114.554 0.034 0.000 2.794 439 T HA 0.454 4.806 4.350 0.003 0.000 0.280 439 T C -0.731 173.997 174.700 0.047 0.000 0.987 439 T CA -0.546 61.589 62.100 0.058 0.000 0.993 439 T CB 1.051 69.947 68.868 0.046 0.000 0.939 439 T HN 0.097 nan 8.240 nan 0.000 0.449 440 V N 3.349 123.304 119.914 0.068 0.000 2.686 440 V HA 0.544 4.666 4.120 0.003 0.000 0.306 440 V C -0.545 175.584 176.094 0.059 0.000 1.065 440 V CA -0.849 61.484 62.300 0.055 0.000 0.894 440 V CB 2.218 34.077 31.823 0.059 0.000 1.004 440 V HN 0.653 nan 8.190 nan 0.000 0.424 441 V N 6.691 126.629 119.914 0.039 0.000 2.398 441 V HA 0.734 4.855 4.120 0.003 0.000 0.286 441 V C -0.293 175.801 176.094 0.000 0.000 1.026 441 V CA -0.144 62.180 62.300 0.039 0.000 0.868 441 V CB 1.882 33.730 31.823 0.042 0.000 0.982 441 V HN 0.783 nan 8.190 nan 0.000 0.443 442 V N 3.481 123.368 119.914 -0.046 0.000 2.994 442 V HA 0.750 4.871 4.120 0.003 0.000 0.318 442 V C -0.437 175.625 176.094 -0.053 0.000 1.085 442 V CA -0.804 61.418 62.300 -0.129 0.000 0.998 442 V CB 1.828 33.302 31.823 -0.581 0.000 1.063 442 V HN 0.950 nan 8.190 nan 0.000 0.447 443 E N 0.580 120.774 120.200 -0.009 0.000 2.246 443 E HA 0.764 5.116 4.350 0.003 0.000 0.266 443 E C -0.884 175.713 176.600 -0.005 0.000 0.880 443 E CA -0.560 55.837 56.400 -0.006 0.000 0.762 443 E CB 1.934 31.637 29.700 0.004 0.000 1.180 443 E HN 1.284 nan 8.360 nan 0.000 0.416 444 A N 3.314 126.053 122.820 -0.134 0.000 2.566 444 A HA 0.531 4.852 4.320 0.003 0.000 0.292 444 A C -1.818 175.548 177.584 -0.363 0.000 1.112 444 A CA -0.696 51.190 52.037 -0.252 0.000 0.707 444 A CB 1.493 20.243 19.000 -0.417 0.000 1.302 444 A HN 0.699 nan 8.150 nan 0.000 0.409 445 H N 0.546 119.336 119.070 -0.467 0.000 2.595 445 H HA 0.514 5.071 4.556 0.003 0.000 0.313 445 H C -1.314 173.745 175.328 -0.449 0.000 1.023 445 H CA -0.797 55.043 56.048 -0.346 0.000 1.218 445 H CB 0.340 30.009 29.762 -0.156 0.000 1.403 445 H HN 0.491 nan 8.280 nan 0.000 0.477 446 Y N 3.146 123.390 120.300 -0.094 0.000 2.740 446 Y HA 0.254 4.806 4.550 0.003 0.000 0.356 446 Y C 1.379 177.119 175.900 -0.267 0.000 1.101 446 Y CA 0.377 58.378 58.100 -0.165 0.000 1.477 446 Y CB -0.181 38.221 38.460 -0.097 0.000 1.296 446 Y HN 0.718 nan 8.280 nan 0.000 0.507 447 A N -0.404 122.092 122.820 -0.540 0.000 2.532 447 A HA 0.273 4.595 4.320 0.003 0.000 0.273 447 A C -1.368 175.948 177.584 -0.446 0.000 1.342 447 A CA -0.597 51.089 52.037 -0.586 0.000 0.929 447 A CB -0.524 17.791 19.000 -1.141 0.000 1.051 447 A HN 0.283 nan 8.150 nan 0.000 0.521 448 P HA 0.267 nan 4.420 nan 0.000 0.207 448 P C -0.231 176.516 177.300 -0.921 0.000 1.208 448 P CA 0.667 63.233 63.100 -0.889 0.000 0.908 448 P CB 0.172 31.338 31.700 -0.891 0.000 0.744 449 F N -2.693 117.207 119.950 -0.084 0.000 2.675 449 F HA 0.531 5.059 4.527 0.003 0.000 0.324 449 F C -2.624 173.262 175.800 0.142 0.000 1.106 449 F CA -2.729 55.272 58.000 0.002 0.000 0.970 449 F CB -0.167 38.826 39.000 -0.012 0.000 1.385 449 F HN -0.246 nan 8.300 nan 0.000 0.489 450 P HA 0.663 nan 4.420 nan 0.000 0.292 450 P C -0.559 176.890 177.300 0.249 0.000 1.283 450 P CA -0.319 62.948 63.100 0.277 0.000 0.835 450 P CB 1.696 33.503 31.700 0.178 0.000 1.017 451 G N 0.102 109.016 108.800 0.190 0.000 2.341 451 G HA2 0.292 4.254 3.960 0.003 0.000 0.293 451 G HA3 0.292 4.254 3.960 0.003 0.000 0.293 451 G C -1.866 172.899 174.900 -0.224 0.000 1.298 451 G CA -0.652 44.390 45.100 -0.097 0.000 0.868 451 G HN 0.338 nan 8.290 nan 0.000 0.540 452 V N 0.753 120.360 119.914 -0.511 0.000 2.394 452 V HA 0.685 4.807 4.120 0.003 0.000 0.282 452 V C -0.736 174.927 176.094 -0.720 0.000 1.031 452 V CA -0.422 61.582 62.300 -0.494 0.000 0.881 452 V CB 0.500 32.041 31.823 -0.469 0.000 0.982 452 V HN 0.612 nan 8.190 nan 0.000 0.451 453 Y N 2.992 122.968 120.300 -0.541 0.000 2.602 453 Y HA 0.677 5.229 4.550 0.003 0.000 0.342 453 Y C 0.349 176.066 175.900 -0.306 0.000 1.029 453 Y CA -0.994 56.846 58.100 -0.432 0.000 1.080 453 Y CB 1.925 40.080 38.460 -0.509 0.000 1.284 453 Y HN 0.478 nan 8.280 nan 0.000 0.485 454 M N 2.068 121.578 119.600 -0.150 0.000 2.369 454 M HA 0.598 5.080 4.480 0.003 0.000 0.291 454 M C -1.358 175.155 176.300 0.354 0.000 1.178 454 M CA -0.517 54.702 55.300 -0.134 0.000 0.996 454 M CB 1.289 33.580 32.600 -0.515 0.000 1.472 454 M HN 0.633 nan 8.290 nan 0.000 0.496 455 F N -0.867 119.337 119.950 0.422 0.000 2.746 455 F HA 0.694 5.223 4.527 0.003 0.000 0.311 455 F C -1.350 174.747 175.800 0.495 0.000 1.135 455 F CA -1.003 57.263 58.000 0.443 0.000 0.954 455 F CB 0.844 40.100 39.000 0.426 0.000 1.276 455 F HN 0.853 nan 8.300 nan 0.000 0.440 456 H N -0.706 118.654 119.070 0.484 0.000 2.895 456 H HA 0.416 4.974 4.556 0.003 0.000 0.258 456 H C -1.502 174.046 175.328 0.367 0.000 1.423 456 H CA -1.258 55.005 56.048 0.358 0.000 1.235 456 H CB 0.127 29.994 29.762 0.176 0.000 1.818 456 H HN 1.159 nan 8.280 nan 0.000 0.457 457 C N 1.173 120.720 119.300 0.411 0.000 2.689 457 C HA 0.160 4.621 4.460 0.003 0.000 0.409 457 C C 1.143 176.378 174.990 0.408 0.000 1.293 457 C CA 0.145 59.361 59.018 0.330 0.000 2.136 457 C CB -0.366 27.630 27.740 0.427 0.000 2.719 457 C HN 0.988 nan 8.230 nan 0.000 0.644 458 H N 2.795 122.032 119.070 0.278 0.000 2.592 458 H HA 0.214 4.771 4.556 0.003 0.000 0.279 458 H C 0.418 175.827 175.328 0.135 0.000 1.089 458 H CA 0.069 56.265 56.048 0.248 0.000 1.150 458 H CB -0.126 29.753 29.762 0.196 0.000 1.575 458 H HN 0.727 nan 8.280 nan 0.000 0.547 459 N N 2.044 120.880 118.700 0.226 0.000 2.400 459 N HA -0.037 4.704 4.740 0.003 0.000 0.267 459 N C 1.298 176.819 175.510 0.019 0.000 1.208 459 N CA -0.055 53.019 53.050 0.040 0.000 0.951 459 N CB 0.313 38.693 38.487 -0.178 0.000 1.227 459 N HN 0.371 nan 8.380 nan 0.000 0.488 460 L N 3.243 124.473 121.223 0.011 0.000 2.189 460 L HA -0.198 4.144 4.340 0.003 0.000 0.214 460 L C 1.716 178.578 176.870 -0.014 0.000 1.097 460 L CA 0.719 55.545 54.840 -0.023 0.000 0.764 460 L CB -0.244 41.790 42.059 -0.043 0.000 0.900 460 L HN 0.581 nan 8.230 nan 0.000 0.436 461 I N -0.952 119.598 120.570 -0.034 0.000 2.500 461 I HA -0.188 3.984 4.170 0.003 0.000 0.252 461 I C 2.303 178.568 176.117 0.247 0.000 1.142 461 I CA 1.451 62.788 61.300 0.063 0.000 1.451 461 I CB -1.130 36.830 38.000 -0.066 0.000 1.093 461 I HN 0.374 nan 8.210 nan 0.000 0.430 462 H N 0.235 119.385 119.070 0.133 0.000 2.403 462 H HA -0.081 4.477 4.556 0.003 0.000 0.298 462 H C 2.128 177.552 175.328 0.161 0.000 1.059 462 H CA 0.882 57.035 56.048 0.175 0.000 1.363 462 H CB 0.386 30.297 29.762 0.247 0.000 1.410 462 H HN 0.345 nan 8.280 nan 0.000 0.528 463 E N 1.125 121.472 120.200 0.246 0.000 2.106 463 E HA -0.189 4.163 4.350 0.003 0.000 0.192 463 E C 1.086 177.700 176.600 0.024 0.000 0.984 463 E CA 1.258 57.730 56.400 0.121 0.000 0.806 463 E CB 0.151 29.879 29.700 0.046 0.000 0.750 463 E HN 0.374 nan 8.360 nan 0.000 0.458 464 D N -0.268 120.125 120.400 -0.010 0.000 2.162 464 D HA -0.065 4.577 4.640 0.003 0.000 0.203 464 D C 0.618 176.688 176.300 -0.384 0.000 0.967 464 D CA 0.985 54.886 54.000 -0.166 0.000 0.840 464 D CB -0.037 40.601 40.800 -0.270 0.000 0.972 464 D HN 0.346 nan 8.370 nan 0.000 0.482 465 H N -0.060 119.012 119.070 0.004 0.000 2.524 465 H HA 0.226 4.784 4.556 0.003 0.000 0.299 465 H C -0.409 174.942 175.328 0.038 0.000 1.074 465 H CA -0.086 55.936 56.048 -0.043 0.000 1.115 465 H CB 0.464 30.197 29.762 -0.049 0.000 1.522 465 H HN -0.125 nan 8.280 nan 0.000 0.543 466 D N -0.906 119.562 120.400 0.112 0.000 3.074 466 D HA -0.175 4.467 4.640 0.003 0.000 0.207 466 D C 0.416 176.775 176.300 0.099 0.000 1.006 466 D CA 0.226 54.289 54.000 0.106 0.000 0.976 466 D CB -1.580 39.290 40.800 0.117 0.000 1.052 466 D HN 0.452 nan 8.370 nan 0.000 0.448 467 M N 1.144 120.836 119.600 0.154 0.000 3.709 467 M HA 0.207 4.688 4.480 0.003 0.000 0.197 467 M C -0.221 176.207 176.300 0.214 0.000 1.511 467 M CA 0.609 56.032 55.300 0.205 0.000 1.688 467 M CB -0.297 32.483 32.600 0.301 0.000 1.109 467 M HN 0.191 nan 8.290 nan 0.000 0.561 468 M N 1.753 121.398 119.600 0.075 0.000 2.470 468 M HA 0.777 5.258 4.480 0.003 0.000 0.285 468 M C -1.898 174.292 176.300 -0.183 0.000 1.213 468 M CA -0.312 54.979 55.300 -0.016 0.000 0.901 468 M CB 2.153 34.677 32.600 -0.127 0.000 1.718 468 M HN 0.352 nan 8.290 nan 0.000 0.469 469 A N 1.952 124.537 122.820 -0.390 0.000 2.593 469 A HA 1.049 5.371 4.320 0.003 0.000 0.304 469 A C -1.949 175.323 177.584 -0.521 0.000 1.233 469 A CA -0.201 51.551 52.037 -0.474 0.000 0.661 469 A CB 0.974 19.640 19.000 -0.558 0.000 1.338 469 A HN 1.313 nan 8.150 nan 0.000 0.495 470 A N -1.025 121.650 122.820 -0.242 0.000 2.566 470 A HA 0.952 5.273 4.320 0.003 0.000 0.292 470 A C -0.918 176.963 177.584 0.495 0.000 1.112 470 A CA -0.071 52.034 52.037 0.113 0.000 0.707 470 A CB 0.907 20.041 19.000 0.222 0.000 1.302 470 A HN 2.158 nan 8.150 nan 0.000 0.409 471 F N -0.534 119.698 119.950 0.471 0.000 2.664 471 F HA 0.849 5.378 4.527 0.003 0.000 0.317 471 F C -1.035 174.938 175.800 0.289 0.000 1.108 471 F CA -1.031 57.219 58.000 0.416 0.000 0.957 471 F CB 1.770 41.090 39.000 0.534 0.000 1.365 471 F HN 0.459 nan 8.300 nan 0.000 0.475 472 N N 1.453 120.459 118.700 0.509 0.000 2.549 472 N HA 0.510 5.252 4.740 0.003 0.000 0.281 472 N C -1.305 174.430 175.510 0.374 0.000 1.084 472 N CA -0.280 52.935 53.050 0.275 0.000 0.862 472 N CB 1.752 40.316 38.487 0.130 0.000 1.333 472 N HN 1.087 nan 8.380 nan 0.000 0.523 473 A N 2.700 125.781 122.820 0.434 0.000 2.515 473 A HA 0.311 4.633 4.320 0.003 0.000 0.263 473 A C 0.632 178.337 177.584 0.202 0.000 1.096 473 A CA 0.362 52.605 52.037 0.342 0.000 0.769 473 A CB -0.336 18.916 19.000 0.420 0.000 1.040 473 A HN 0.616 nan 8.150 nan 0.000 0.505 474 T N 1.274 115.918 114.554 0.150 0.000 2.847 474 T HA 0.187 4.539 4.350 0.003 0.000 0.279 474 T C 0.937 175.686 174.700 0.081 0.000 0.984 474 T CA -0.093 62.069 62.100 0.104 0.000 0.988 474 T CB 1.188 70.110 68.868 0.090 0.000 1.040 474 T HN 0.956 nan 8.240 nan 0.000 0.528 475 V N 3.082 123.032 119.914 0.060 0.000 2.957 475 V HA 0.011 4.132 4.120 0.003 0.000 0.211 475 V C -0.759 175.363 176.094 0.047 0.000 1.169 475 V CA 0.966 63.293 62.300 0.046 0.000 1.293 475 V CB -1.594 30.249 31.823 0.033 0.000 1.141 475 V HN 0.481 nan 8.190 nan 0.000 0.516 476 L N 7.474 128.730 121.223 0.056 0.000 2.710 476 L HA 0.583 4.925 4.340 0.003 0.000 0.262 476 L C -2.338 174.570 176.870 0.064 0.000 0.940 476 L CA -1.057 53.814 54.840 0.052 0.000 0.944 476 L CB 2.410 44.496 42.059 0.046 0.000 1.348 476 L HN 0.206 nan 8.230 nan 0.000 0.425 477 P HA 0.096 nan 4.420 nan 0.000 0.268 477 P C -0.491 176.863 177.300 0.091 0.000 1.208 477 P CA -0.048 63.104 63.100 0.088 0.000 0.777 477 P CB 0.870 32.619 31.700 0.083 0.000 0.875 478 D N 0.095 120.576 120.400 0.134 0.000 2.181 478 D HA -0.089 4.552 4.640 0.003 0.000 0.262 478 D C 1.321 177.695 176.300 0.122 0.000 1.222 478 D CA 0.040 54.121 54.000 0.134 0.000 0.993 478 D CB -0.186 40.765 40.800 0.253 0.000 1.160 478 D HN 0.279 nan 8.370 nan 0.000 0.528 479 Y N -1.147 119.214 120.300 0.103 0.000 2.219 479 Y HA -0.101 4.451 4.550 0.003 0.000 0.283 479 Y C 1.782 177.736 175.900 0.090 0.000 1.191 479 Y CA 1.904 60.052 58.100 0.081 0.000 1.199 479 Y CB -0.205 38.294 38.460 0.065 0.000 0.972 479 Y HN 0.473 nan 8.280 nan 0.000 0.527 480 G N -3.912 105.056 108.800 0.280 0.000 4.166 480 G HA2 -0.187 3.774 3.960 0.003 0.000 0.115 480 G HA3 -0.187 3.774 3.960 0.003 0.000 0.115 480 G C -0.084 174.970 174.900 0.257 0.000 1.297 480 G CA -0.175 45.058 45.100 0.223 0.000 1.045 480 G HN -0.095 nan 8.290 nan 0.000 0.346 481 Y N 3.084 123.441 120.300 0.094 0.000 3.000 481 Y HA -0.282 4.270 4.550 0.003 0.000 0.221 481 Y C 1.004 177.024 175.900 0.199 0.000 1.108 481 Y CA 1.069 59.213 58.100 0.073 0.000 1.151 481 Y CB -2.050 36.352 38.460 -0.096 0.000 1.193 481 Y HN 0.855 nan 8.280 nan 0.000 0.596 482 N N -1.551 117.256 118.700 0.178 0.000 2.665 482 N HA -0.142 4.600 4.740 0.003 0.000 0.306 482 N C 0.920 176.506 175.510 0.128 0.000 1.244 482 N CA 0.458 53.569 53.050 0.102 0.000 0.715 482 N CB -0.500 37.995 38.487 0.013 0.000 1.011 482 N HN 0.522 nan 8.380 nan 0.000 0.547 483 A N 3.038 125.924 122.820 0.110 0.000 1.953 483 A HA -0.209 4.112 4.320 0.003 0.000 0.212 483 A C 1.411 179.049 177.584 0.089 0.000 1.250 483 A CA 1.891 53.997 52.037 0.116 0.000 0.726 483 A CB -0.854 18.191 19.000 0.074 0.000 0.837 483 A HN 0.758 nan 8.150 nan 0.000 0.481 484 T N -0.201 114.352 114.554 -0.002 0.000 3.477 484 T HA 0.437 4.789 4.350 0.003 0.000 0.347 484 T C 0.417 175.017 174.700 -0.166 0.000 1.567 484 T CA 0.042 62.103 62.100 -0.064 0.000 1.169 484 T CB 0.719 69.548 68.868 -0.064 0.000 1.196 484 T HN 0.165 nan 8.240 nan 0.000 0.768 485 V N 1.675 121.402 119.914 -0.312 0.000 3.621 485 V HA 0.342 4.464 4.120 0.003 0.000 0.263 485 V C -0.220 175.538 176.094 -0.560 0.000 1.272 485 V CA 0.238 62.244 62.300 -0.490 0.000 1.080 485 V CB 0.146 31.544 31.823 -0.710 0.000 0.816 485 V HN 0.611 nan 8.190 nan 0.000 0.451 486 F N 0.398 120.231 119.950 -0.194 0.000 2.350 486 F HA 0.693 5.222 4.527 0.003 0.000 0.365 486 F C -0.148 175.515 175.800 -0.228 0.000 1.122 486 F CA -0.622 57.238 58.000 -0.233 0.000 1.139 486 F CB 1.045 39.905 39.000 -0.233 0.000 1.220 486 F HN -0.259 nan 8.300 nan 0.000 0.499 487 V N 2.041 121.873 119.914 -0.136 0.000 2.811 487 V HA 0.145 4.267 4.120 0.003 0.000 0.253 487 V C -0.803 175.100 176.094 -0.319 0.000 1.801 487 V CA -1.305 60.852 62.300 -0.240 0.000 0.886 487 V CB 1.652 33.352 31.823 -0.205 0.000 1.362 487 V HN 0.764 nan 8.190 nan 0.000 0.455 488 D N 2.471 122.592 120.400 -0.465 0.000 4.199 488 D HA -0.109 4.533 4.640 0.003 0.000 0.291 488 D C -2.581 173.472 176.300 -0.411 0.000 2.213 488 D CA 0.891 54.540 54.000 -0.586 0.000 1.174 488 D CB -0.303 40.219 40.800 -0.465 0.000 1.012 488 D HN 0.503 nan 8.370 nan 0.000 1.213 489 P HA 0.087 nan 4.420 nan 0.000 0.269 489 P C -0.095 177.144 177.300 -0.101 0.000 1.601 489 P CA 0.179 63.203 63.100 -0.126 0.000 0.831 489 P CB 0.011 31.693 31.700 -0.030 0.000 1.688 490 M N 0.618 120.126 119.600 -0.152 0.000 2.246 490 M HA -0.062 4.420 4.480 0.003 0.000 0.327 490 M C 0.931 177.191 176.300 -0.067 0.000 1.090 490 M CA 1.216 56.440 55.300 -0.128 0.000 1.087 490 M CB 0.189 32.683 32.600 -0.176 0.000 1.587 490 M HN 0.091 nan 8.290 nan 0.000 0.444 491 E N 2.789 122.957 120.200 -0.053 0.000 1.993 491 E HA 0.290 4.642 4.350 0.003 0.000 0.271 491 E C -0.281 176.331 176.600 0.021 0.000 1.008 491 E CA 0.270 56.668 56.400 -0.004 0.000 0.814 491 E CB 0.363 30.033 29.700 -0.050 0.000 1.098 491 E HN 0.790 nan 8.360 nan 0.000 0.407 492 E N 2.795 123.066 120.200 0.119 0.000 2.921 492 E HA 0.433 4.784 4.350 0.003 0.000 0.203 492 E C 0.378 177.068 176.600 0.150 0.000 0.975 492 E CA 0.732 57.217 56.400 0.141 0.000 1.225 492 E CB 0.007 29.859 29.700 0.254 0.000 1.048 492 E HN 0.483 nan 8.360 nan 0.000 0.477 493 L N -1.865 119.477 121.223 0.198 0.000 1.598 493 L HA 0.759 5.100 4.340 0.003 0.000 0.082 493 L C 0.361 177.462 176.870 0.385 0.000 1.697 493 L CA 0.222 55.237 54.840 0.292 0.000 0.994 493 L CB -0.732 41.751 42.059 0.705 0.000 1.803 493 L HN 0.940 nan 8.230 nan 0.000 0.405 494 W N -1.838 119.536 121.300 0.122 0.000 3.047 494 W HA 0.772 5.434 4.660 0.003 0.000 0.341 494 W C 0.010 176.499 176.519 -0.049 0.000 1.225 494 W CA -0.051 57.344 57.345 0.083 0.000 1.150 494 W CB 1.699 31.530 29.460 0.619 0.000 1.470 494 W HN 0.446 nan 8.180 nan 0.000 0.578 495 Q N 0.911 120.523 119.800 -0.313 0.000 2.618 495 Q HA 0.151 4.493 4.340 0.003 0.000 0.209 495 Q C 2.177 178.053 176.000 -0.207 0.000 0.797 495 Q CA 1.215 56.767 55.803 -0.418 0.000 0.888 495 Q CB -0.714 27.802 28.738 -0.369 0.000 1.244 495 Q HN 0.764 nan 8.270 nan 0.000 0.626 496 A N 2.484 125.318 122.820 0.024 0.000 1.944 496 A HA -0.218 4.104 4.320 0.003 0.000 0.222 496 A C 1.179 178.865 177.584 0.171 0.000 1.237 496 A CA 2.301 54.431 52.037 0.155 0.000 0.668 496 A CB -0.375 18.861 19.000 0.393 0.000 0.830 496 A HN 0.305 nan 8.150 nan 0.000 0.471 497 R N -1.473 119.194 120.500 0.280 0.000 2.605 497 R HA 0.416 4.758 4.340 0.003 0.000 0.291 497 R C -3.700 172.928 176.300 0.547 0.000 1.226 497 R CA -1.548 54.740 56.100 0.314 0.000 0.981 497 R CB 1.369 31.902 30.300 0.388 0.000 1.215 497 R HN 0.094 nan 8.270 nan 0.000 0.428 498 P HA 0.173 nan 4.420 nan 0.000 0.289 498 P C 0.110 177.765 177.300 0.591 0.000 1.299 498 P CA -0.399 62.779 63.100 0.130 0.000 0.766 498 P CB 0.298 31.709 31.700 -0.481 0.000 1.226 499 Y N -1.006 119.724 120.300 0.716 0.000 2.540 499 Y HA -0.046 4.505 4.550 0.003 0.000 0.240 499 Y C 1.606 177.609 175.900 0.171 0.000 1.003 499 Y CA 0.787 59.100 58.100 0.355 0.000 1.018 499 Y CB -1.583 37.048 38.460 0.286 0.000 1.043 499 Y HN 0.303 nan 8.280 nan 0.000 0.471 500 E N 0.008 120.350 120.200 0.236 0.000 4.908 500 E HA -0.327 4.025 4.350 0.003 0.000 0.164 500 E C 1.271 177.964 176.600 0.155 0.000 1.196 500 E CA 1.357 57.838 56.400 0.135 0.000 2.347 500 E CB -2.020 27.659 29.700 -0.035 0.000 1.786 500 E HN 0.693 nan 8.360 nan 0.000 0.456 501 L N -1.342 119.936 121.223 0.092 0.000 5.859 501 L HA -0.241 4.100 4.340 0.003 0.000 0.053 501 L C 0.986 177.871 176.870 0.026 0.000 1.796 501 L CA 2.383 57.236 54.840 0.021 0.000 1.897 501 L CB -2.220 39.776 42.059 -0.104 0.000 2.475 501 L HN 0.593 nan 8.230 nan 0.000 0.914 502 G N -0.003 108.798 108.800 0.002 0.000 2.367 502 G HA2 0.488 4.450 3.960 0.003 0.000 0.314 502 G HA3 0.488 4.450 3.960 0.003 0.000 0.314 502 G C -0.298 174.645 174.900 0.071 0.000 1.130 502 G CA -0.371 44.742 45.100 0.021 0.000 0.864 502 G HN 0.624 nan 8.290 nan 0.000 0.486 503 E N 0.902 121.119 120.200 0.028 0.000 2.413 503 E HA 0.072 4.424 4.350 0.003 0.000 0.263 503 E C 0.368 176.993 176.600 0.042 0.000 1.015 503 E CA -0.257 56.125 56.400 -0.031 0.000 0.916 503 E CB 0.544 30.168 29.700 -0.126 0.000 0.947 503 E HN 0.549 nan 8.360 nan 0.000 0.440 504 F N -0.390 119.622 119.950 0.104 0.000 2.661 504 F HA 0.298 4.826 4.527 0.003 0.000 0.306 504 F C 1.195 177.074 175.800 0.132 0.000 1.094 504 F CA -0.547 57.525 58.000 0.120 0.000 1.254 504 F CB 0.114 39.201 39.000 0.144 0.000 1.040 504 F HN 0.189 nan 8.300 nan 0.000 0.562 505 Q N 1.687 121.435 119.800 -0.086 0.000 2.576 505 Q HA 0.085 4.426 4.340 0.003 0.000 0.218 505 Q C 1.247 177.318 176.000 0.118 0.000 0.983 505 Q CA 1.065 56.868 55.803 -0.000 0.000 0.920 505 Q CB -0.054 28.575 28.738 -0.182 0.000 0.973 505 Q HN 0.713 nan 8.270 nan 0.000 0.528 506 A N -1.370 121.533 122.820 0.138 0.000 2.834 506 A HA 0.504 4.825 4.320 0.003 0.000 0.205 506 A C 0.249 177.910 177.584 0.129 0.000 1.761 506 A CA 0.471 52.575 52.037 0.112 0.000 1.709 506 A CB -0.221 18.819 19.000 0.067 0.000 1.488 506 A HN 0.162 nan 8.150 nan 0.000 0.457 507 Q N -1.600 118.260 119.800 0.099 0.000 1.308 507 Q HA -0.252 4.090 4.340 0.003 0.000 0.337 507 Q C 1.244 177.290 176.000 0.077 0.000 0.978 507 Q CA 2.323 58.177 55.803 0.085 0.000 0.716 507 Q CB -1.699 27.099 28.738 0.100 0.000 4.272 507 Q HN 0.845 nan 8.270 nan 0.000 0.541 508 S N -1.403 114.342 115.700 0.076 0.000 2.343 508 S HA 0.185 4.656 4.470 0.003 0.000 0.219 508 S C 0.508 175.157 174.600 0.082 0.000 1.033 508 S CA 1.507 59.751 58.200 0.073 0.000 1.014 508 S CB -0.453 62.791 63.200 0.074 0.000 0.915 508 S HN 1.198 nan 8.310 nan 0.000 0.435 509 G N 0.990 109.849 108.800 0.099 0.000 2.269 509 G HA2 0.486 4.448 3.960 0.003 0.000 0.297 509 G HA3 0.486 4.448 3.960 0.003 0.000 0.297 509 G C -1.053 173.935 174.900 0.146 0.000 1.340 509 G CA -0.553 44.614 45.100 0.110 0.000 1.240 509 G HN 0.195 nan 8.290 nan 0.000 0.596 510 Q N 0.464 120.381 119.800 0.195 0.000 3.207 510 Q HA 0.718 5.060 4.340 0.003 0.000 0.224 510 Q C 0.484 176.722 176.000 0.397 0.000 1.062 510 Q CA -0.933 55.051 55.803 0.303 0.000 0.789 510 Q CB 0.876 29.866 28.738 0.420 0.000 2.631 510 Q HN 0.769 nan 8.270 nan 0.000 0.409 511 F N 0.638 120.846 119.950 0.431 0.000 1.381 511 F HA -0.417 4.112 4.527 0.003 0.000 0.069 511 F C 1.475 177.465 175.800 0.318 0.000 0.139 511 F CA 2.213 60.483 58.000 0.450 0.000 0.290 511 F CB -0.675 38.369 39.000 0.073 0.000 0.716 511 F HN 0.691 nan 8.300 nan 0.000 0.664 512 S N -0.504 114.804 115.700 -0.654 0.000 1.637 512 S HA -0.312 4.159 4.470 0.003 0.000 0.232 512 S C 0.889 175.333 174.600 -0.259 0.000 0.808 512 S CA 3.406 61.348 58.200 -0.430 0.000 1.437 512 S CB -1.560 61.605 63.200 -0.059 0.000 1.838 512 S HN 2.404 nan 8.310 nan 0.000 0.525 513 V N -4.838 115.027 119.914 -0.082 0.000 4.893 513 V HA 0.191 4.313 4.120 0.003 0.000 0.161 513 V C 0.922 177.006 176.094 -0.018 0.000 1.396 513 V CA 0.455 62.689 62.300 -0.111 0.000 0.735 513 V CB -0.742 31.028 31.823 -0.088 0.000 0.815 513 V HN 0.535 nan 8.190 nan 0.000 0.625 514 Q N 0.517 120.333 119.800 0.026 0.000 1.812 514 Q HA 0.698 5.039 4.340 0.003 0.000 0.150 514 Q C 0.870 176.916 176.000 0.077 0.000 0.480 514 Q CA 0.150 55.992 55.803 0.066 0.000 0.762 514 Q CB 1.202 29.972 28.738 0.053 0.000 0.920 514 Q HN 1.620 nan 8.270 nan 0.000 0.287 515 A N 1.307 124.167 122.820 0.066 0.000 1.565 515 A HA -0.116 4.205 4.320 0.003 0.000 0.326 515 A C 0.721 178.353 177.584 0.080 0.000 1.013 515 A CA 1.040 53.119 52.037 0.070 0.000 1.468 515 A CB -0.805 18.235 19.000 0.067 0.000 0.718 515 A HN 1.028 nan 8.150 nan 0.000 0.175 516 V N 1.374 121.332 119.914 0.073 0.000 0.692 516 V HA -0.203 3.919 4.120 0.003 0.000 0.129 516 V C 0.960 177.099 176.094 0.074 0.000 2.818 516 V CA 2.580 64.925 62.300 0.074 0.000 3.784 516 V CB -1.773 30.104 31.823 0.089 0.000 1.152 516 V HN 1.826 nan 8.190 nan 0.000 1.178 517 T N 1.831 116.432 114.554 0.078 0.000 2.874 517 T HA 0.669 5.021 4.350 0.003 0.000 0.281 517 T C -0.195 174.545 174.700 0.067 0.000 0.994 517 T CA 0.165 62.313 62.100 0.079 0.000 1.015 517 T CB 1.919 70.841 68.868 0.090 0.000 1.028 517 T HN 0.636 nan 8.240 nan 0.000 0.523 518 E N 0.000 120.240 120.200 0.067 0.000 2.725 518 E HA 0.000 4.352 4.350 0.003 0.000 0.291 518 E CA 0.000 56.437 56.400 0.061 0.000 0.976 518 E CB 0.000 29.732 29.700 0.053 0.000 0.812 518 E HN 0.000 nan 8.360 nan 0.000 0.440