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 2z26_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSQVLKIRRP DDWHLHLRDG DMLKTVVPYT SEIYGRAIVM PNLAPPVTTV DATA SEQUENCE EAAVAYRQRI LDAVPAGHDF TPLMTCYLTD SLDPNELERG FNEGVFTAAX DATA SEQUENCE LYPANATANS SHGVTSVDAI MPVLERMEKI GMPLLVHGEV THADIDIFDR DATA SEQUENCE EARFIESVME PLRQRLTALK VVFEHITTKD AADYVRDGNE RLAATITPQH DATA SEQUENCE LMFNRNHMLV GGVRPHLYCL PILKRNIHQQ ALRELVASGF NRVFLGTDSA DATA SEQUENCE PHARHRKESS CGCAGCFNAP TALGSYATVF EEMNALQHFE AFCSVNGPQF DATA SEQUENCE YGLPVNDTFI ELVREEQQVA ESIALTDDTL VPFLAGETVR WSVK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.280 177.300 -0.034 0.000 1.155 3 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 3 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 4 S N 0.840 116.512 115.700 -0.046 0.000 2.560 4 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 4 S C 0.064 174.626 174.600 -0.063 0.000 1.327 4 S CA -0.330 57.823 58.200 -0.080 0.000 1.055 4 S CB 0.329 63.472 63.200 -0.096 0.000 0.868 4 S HN 0.483 nan 8.310 nan 0.000 0.506 5 Q N 2.040 121.782 119.800 -0.097 0.000 2.364 5 Q HA 0.257 4.597 4.340 -0.000 0.000 0.267 5 Q C -1.173 174.870 176.000 0.072 0.000 0.999 5 Q CA -0.054 55.740 55.803 -0.015 0.000 0.886 5 Q CB 0.485 29.218 28.738 -0.009 0.000 1.243 5 Q HN 0.463 nan 8.270 nan 0.000 0.415 6 V N 5.531 125.541 119.914 0.160 0.000 2.555 6 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 6 V C -0.429 175.817 176.094 0.253 0.000 1.038 6 V CA -0.784 61.644 62.300 0.213 0.000 0.887 6 V CB 1.720 33.611 31.823 0.114 0.000 0.991 6 V HN 0.746 nan 8.190 nan 0.000 0.434 7 L N 4.615 126.005 121.223 0.278 0.000 2.342 7 L HA 0.571 4.911 4.340 -0.000 0.000 0.276 7 L C -0.267 176.677 176.870 0.124 0.000 0.997 7 L CA -0.480 54.436 54.840 0.126 0.000 0.838 7 L CB 1.301 43.283 42.059 -0.128 0.000 1.224 7 L HN 0.643 nan 8.230 nan 0.000 0.416 8 K N 6.122 126.587 120.400 0.107 0.000 2.185 8 K HA 0.655 4.975 4.320 -0.000 0.000 0.269 8 K C -0.926 175.769 176.600 0.158 0.000 0.987 8 K CA -0.524 55.833 56.287 0.117 0.000 0.865 8 K CB 1.215 33.745 32.500 0.051 0.000 1.090 8 K HN 0.620 nan 8.250 nan 0.000 0.450 9 I N -0.349 120.339 120.570 0.198 0.000 2.969 9 I HA 0.508 4.677 4.170 -0.000 0.000 0.307 9 I C -0.585 175.650 176.117 0.197 0.000 1.149 9 I CA -1.462 59.941 61.300 0.170 0.000 1.008 9 I CB 1.909 39.922 38.000 0.022 0.000 1.232 9 I HN 0.445 nan 8.210 nan 0.000 0.435 10 R N 2.214 122.741 120.500 0.045 0.000 2.638 10 R HA 0.106 4.446 4.340 -0.000 0.000 0.268 10 R C 0.165 176.328 176.300 -0.229 0.000 1.006 10 R CA -0.265 55.633 56.100 -0.337 0.000 1.088 10 R CB 0.299 30.410 30.300 -0.315 0.000 0.950 10 R HN 0.581 nan 8.270 nan 0.000 0.419 11 R N 4.145 124.479 120.500 -0.277 0.000 2.538 11 R HA 0.007 4.347 4.340 -0.000 0.000 0.282 11 R C -1.965 174.244 176.300 -0.152 0.000 1.009 11 R CA -0.841 55.148 56.100 -0.185 0.000 1.063 11 R CB 0.383 30.580 30.300 -0.171 0.000 0.945 11 R HN 0.384 nan 8.270 nan 0.000 0.414 12 P HA 0.185 nan 4.420 nan 0.000 0.277 12 P C -1.211 176.122 177.300 0.055 0.000 1.271 12 P CA -0.239 62.822 63.100 -0.065 0.000 0.795 12 P CB 1.047 32.694 31.700 -0.088 0.000 1.101 13 D N -0.686 119.762 120.400 0.080 0.000 2.547 13 D HA 0.247 4.887 4.640 -0.000 0.000 0.231 13 D C -1.141 174.954 176.300 -0.341 0.000 1.099 13 D CA 0.033 53.937 54.000 -0.161 0.000 0.901 13 D CB 1.845 42.285 40.800 -0.601 0.000 1.478 13 D HN 0.304 nan 8.370 nan 0.000 0.471 14 D N 0.485 120.497 120.400 -0.646 0.000 2.441 14 D HA 0.190 4.830 4.640 -0.000 0.000 0.231 14 D C -0.337 175.622 176.300 -0.568 0.000 1.073 14 D CA -0.573 53.066 54.000 -0.601 0.000 0.850 14 D CB 0.357 40.697 40.800 -0.767 0.000 1.062 14 D HN 0.348 nan 8.370 nan 0.000 0.524 15 W N 2.165 123.449 121.300 -0.028 0.000 3.405 15 W HA 0.168 4.828 4.660 -0.000 0.000 0.300 15 W C 0.543 177.137 176.519 0.124 0.000 1.286 15 W CA -0.385 56.980 57.345 0.033 0.000 1.762 15 W CB -0.101 29.477 29.460 0.197 0.000 1.087 15 W HN 0.499 nan 8.180 nan 0.000 0.703 16 H N 0.103 119.211 119.070 0.064 0.000 3.289 16 H HA 0.371 4.927 4.556 -0.000 0.000 0.330 16 H C -1.777 173.535 175.328 -0.026 0.000 1.187 16 H CA -0.894 55.176 56.048 0.036 0.000 1.601 16 H CB 0.513 30.326 29.762 0.084 0.000 1.997 16 H HN -0.106 nan 8.280 nan 0.000 0.489 17 L N 4.691 125.951 121.223 0.062 0.000 2.422 17 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 17 L C -1.559 175.247 176.870 -0.108 0.000 0.984 17 L CA -0.474 54.391 54.840 0.042 0.000 0.819 17 L CB 1.825 43.879 42.059 -0.007 0.000 1.330 17 L HN 0.700 nan 8.230 nan 0.000 0.410 18 H N 6.521 125.716 119.070 0.208 0.000 2.551 18 H HA 0.406 4.962 4.556 -0.000 0.000 0.321 18 H C 0.133 175.560 175.328 0.165 0.000 1.028 18 H CA -0.322 55.842 56.048 0.193 0.000 1.215 18 H CB 2.119 31.986 29.762 0.176 0.000 1.414 18 H HN 0.640 nan 8.280 nan 0.000 0.480 19 L N 2.283 123.666 121.223 0.266 0.000 2.616 19 L HA 0.064 4.404 4.340 -0.000 0.000 0.229 19 L C 0.657 177.666 176.870 0.231 0.000 1.110 19 L CA -0.003 54.971 54.840 0.223 0.000 0.884 19 L CB 0.170 42.335 42.059 0.176 0.000 1.115 19 L HN 0.525 nan 8.230 nan 0.000 0.481 20 R N 0.446 121.097 120.500 0.252 0.000 3.840 20 R HA -0.218 4.122 4.340 -0.000 0.000 0.475 20 R C -0.380 176.043 176.300 0.205 0.000 0.241 20 R CA 1.243 57.440 56.100 0.162 0.000 1.492 20 R CB -1.287 29.050 30.300 0.061 0.000 1.021 20 R HN 0.199 nan 8.270 nan 0.000 0.556 21 D N -1.572 118.900 120.400 0.120 0.000 2.677 21 D HA 0.555 5.195 4.640 -0.000 0.000 0.298 21 D C 0.669 177.023 176.300 0.091 0.000 1.250 21 D CA 1.105 55.185 54.000 0.132 0.000 0.888 21 D CB 1.187 41.998 40.800 0.018 0.000 1.397 21 D HN 0.757 nan 8.370 nan 0.000 0.461 22 G N 0.912 109.765 108.800 0.088 0.000 2.596 22 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 22 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 22 G C 0.697 175.632 174.900 0.059 0.000 1.240 22 G CA 0.856 45.993 45.100 0.062 0.000 0.985 22 G HN 0.568 nan 8.290 nan 0.000 0.555 23 D N -0.366 120.060 120.400 0.044 0.000 2.144 23 D HA -0.007 4.632 4.640 -0.000 0.000 0.200 23 D C 2.454 178.776 176.300 0.036 0.000 0.978 23 D CA 1.722 55.746 54.000 0.039 0.000 0.833 23 D CB -0.233 40.586 40.800 0.033 0.000 0.961 23 D HN 0.359 nan 8.370 nan 0.000 0.470 24 M N 0.424 120.041 119.600 0.029 0.000 2.086 24 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 24 M C 1.848 178.165 176.300 0.028 0.000 1.067 24 M CA 1.072 56.375 55.300 0.005 0.000 1.116 24 M CB -0.455 32.136 32.600 -0.016 0.000 1.348 24 M HN 0.076 nan 8.290 nan 0.000 0.407 25 L N 0.352 121.614 121.223 0.066 0.000 2.013 25 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 25 L C 2.003 178.921 176.870 0.081 0.000 1.073 25 L CA 2.067 56.966 54.840 0.098 0.000 0.753 25 L CB -0.859 41.288 42.059 0.147 0.000 0.890 25 L HN 0.355 nan 8.230 nan 0.000 0.432 26 K N -1.266 119.174 120.400 0.067 0.000 2.097 26 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 26 K C 1.880 178.519 176.600 0.065 0.000 1.049 26 K CA 1.869 58.189 56.287 0.055 0.000 0.933 26 K CB -0.418 32.109 32.500 0.044 0.000 0.717 26 K HN 0.435 nan 8.250 nan 0.000 0.442 27 T N 0.818 115.416 114.554 0.074 0.000 2.777 27 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 27 T C 2.018 176.850 174.700 0.219 0.000 1.040 27 T CA 1.575 63.745 62.100 0.117 0.000 1.141 27 T CB -0.079 68.832 68.868 0.072 0.000 0.868 27 T HN 0.216 nan 8.240 nan 0.000 0.444 28 V N -0.689 119.330 119.914 0.174 0.000 2.992 28 V HA 0.135 4.255 4.120 -0.000 0.000 0.250 28 V C 2.319 178.597 176.094 0.306 0.000 1.090 28 V CA 0.376 62.863 62.300 0.311 0.000 1.101 28 V CB -0.915 30.993 31.823 0.141 0.000 0.743 28 V HN 0.242 nan 8.190 nan 0.000 0.468 29 V N 1.219 121.219 119.914 0.143 0.000 2.324 29 V HA -0.134 3.985 4.120 -0.000 0.000 0.250 29 V C 0.443 176.530 176.094 -0.012 0.000 1.060 29 V CA 3.065 65.382 62.300 0.028 0.000 1.042 29 V CB -1.732 30.089 31.823 -0.003 0.000 0.650 29 V HN 0.503 nan 8.190 nan 0.000 0.450 30 P HA -0.159 nan 4.420 nan 0.000 0.219 30 P C 1.232 178.472 177.300 -0.100 0.000 1.146 30 P CA 1.453 64.522 63.100 -0.052 0.000 0.808 30 P CB -0.127 31.482 31.700 -0.152 0.000 0.779 31 Y N -1.161 119.193 120.300 0.089 0.000 2.293 31 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 31 Y C 2.397 178.336 175.900 0.064 0.000 1.137 31 Y CA 1.460 59.614 58.100 0.089 0.000 1.202 31 Y CB -1.256 37.287 38.460 0.138 0.000 0.990 31 Y HN -0.041 nan 8.280 nan 0.000 0.537 32 T N -1.195 113.429 114.554 0.118 0.000 2.852 32 T HA -0.130 4.220 4.350 -0.000 0.000 0.256 32 T C 2.125 176.748 174.700 -0.129 0.000 1.038 32 T CA 1.454 63.572 62.100 0.029 0.000 1.141 32 T CB -0.431 68.321 68.868 -0.192 0.000 0.869 32 T HN 0.450 nan 8.240 nan 0.000 0.439 33 S N 2.419 117.907 115.700 -0.352 0.000 2.447 33 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 33 S C 1.935 176.391 174.600 -0.240 0.000 1.006 33 S CA 1.105 59.100 58.200 -0.341 0.000 0.957 33 S CB -0.514 62.596 63.200 -0.150 0.000 0.773 33 S HN 0.801 nan 8.310 nan 0.000 0.507 34 E N 0.602 120.597 120.200 -0.341 0.000 2.268 34 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 34 E C 1.494 177.882 176.600 -0.352 0.000 0.995 34 E CA 0.794 56.813 56.400 -0.635 0.000 0.836 34 E CB -0.165 29.313 29.700 -0.371 0.000 0.763 34 E HN 0.526 nan 8.360 nan 0.000 0.491 35 I N -0.549 119.879 120.570 -0.236 0.000 3.673 35 I HA 0.115 4.285 4.170 -0.000 0.000 0.281 35 I C 0.323 176.205 176.117 -0.390 0.000 1.182 35 I CA 0.101 61.197 61.300 -0.341 0.000 1.391 35 I CB -0.496 37.204 38.000 -0.500 0.000 1.383 35 I HN -0.026 nan 8.210 nan 0.000 0.456 36 Y N 0.773 121.044 120.300 -0.049 0.000 2.334 36 Y HA 0.515 5.065 4.550 -0.000 0.000 0.328 36 Y C 1.585 177.528 175.900 0.072 0.000 1.130 36 Y CA -0.134 57.958 58.100 -0.015 0.000 1.163 36 Y CB 1.302 39.754 38.460 -0.015 0.000 1.207 36 Y HN -0.010 nan 8.280 nan 0.000 0.471 37 G N 2.428 111.295 108.800 0.113 0.000 2.394 37 G HA2 0.017 3.977 3.960 -0.000 0.000 0.215 37 G HA3 0.017 3.977 3.960 -0.000 0.000 0.215 37 G C 0.346 175.226 174.900 -0.034 0.000 1.165 37 G CA 0.231 45.354 45.100 0.039 0.000 0.784 37 G HN 0.511 nan 8.290 nan 0.000 0.535 38 R N -1.379 119.047 120.500 -0.124 0.000 2.808 38 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 38 R C -1.393 174.708 176.300 -0.331 0.000 0.995 38 R CA -0.472 55.403 56.100 -0.374 0.000 0.917 38 R CB 2.258 32.280 30.300 -0.463 0.000 1.217 38 R HN 0.222 nan 8.270 nan 0.000 0.471 39 A N 1.729 124.338 122.820 -0.352 0.000 2.549 39 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 39 A C -1.106 176.294 177.584 -0.307 0.000 1.061 39 A CA -0.714 51.133 52.037 -0.317 0.000 0.690 39 A CB 1.255 20.265 19.000 0.016 0.000 1.287 39 A HN 0.492 nan 8.150 nan 0.000 0.402 40 I N 2.589 122.984 120.570 -0.291 0.000 2.363 40 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 40 I C -0.198 175.868 176.117 -0.085 0.000 1.075 40 I CA 0.127 61.350 61.300 -0.128 0.000 1.333 40 I CB 0.649 38.642 38.000 -0.012 0.000 1.415 40 I HN 0.283 nan 8.210 nan 0.000 0.502 41 V N 7.701 127.589 119.914 -0.043 0.000 2.348 41 V HA 0.253 4.373 4.120 -0.000 0.000 0.270 41 V C 0.745 176.862 176.094 0.038 0.000 1.037 41 V CA -0.679 61.621 62.300 -0.001 0.000 0.872 41 V CB 1.169 32.989 31.823 -0.004 0.000 1.002 41 V HN 0.577 nan 8.190 nan 0.000 0.464 42 M N 7.724 127.294 119.600 -0.050 0.000 2.226 42 M HA 0.281 4.761 4.480 -0.000 0.000 0.324 42 M C -1.507 174.918 176.300 0.207 0.000 1.112 42 M CA -2.099 53.184 55.300 -0.028 0.000 1.176 42 M CB 0.530 32.949 32.600 -0.302 0.000 1.430 42 M HN 0.327 nan 8.290 nan 0.000 0.462 43 P HA 0.093 nan 4.420 nan 0.000 0.280 43 P C -0.298 177.235 177.300 0.388 0.000 1.431 43 P CA 0.109 63.403 63.100 0.324 0.000 1.058 43 P CB -0.261 31.625 31.700 0.310 0.000 1.521 44 N N 1.349 120.292 118.700 0.404 0.000 3.111 44 N HA 0.042 4.782 4.740 -0.000 0.000 0.302 44 N C 0.080 175.680 175.510 0.151 0.000 1.317 44 N CA -0.049 53.204 53.050 0.338 0.000 1.151 44 N CB -0.822 37.776 38.487 0.186 0.000 1.456 44 N HN 0.173 nan 8.380 nan 0.000 0.547 45 L N -0.247 121.010 121.223 0.056 0.000 2.479 45 L HA 0.448 4.788 4.340 -0.000 0.000 0.248 45 L C 0.636 177.476 176.870 -0.050 0.000 1.205 45 L CA -0.915 53.895 54.840 -0.049 0.000 0.817 45 L CB 0.371 42.311 42.059 -0.198 0.000 1.162 45 L HN 0.255 nan 8.230 nan 0.000 0.486 46 A N 1.708 124.501 122.820 -0.045 0.000 2.399 46 A HA 0.608 4.928 4.320 -0.000 0.000 0.327 46 A C -2.033 175.536 177.584 -0.026 0.000 1.367 46 A CA -1.040 50.988 52.037 -0.014 0.000 0.842 46 A CB -0.345 18.663 19.000 0.012 0.000 1.142 46 A HN 0.544 nan 8.150 nan 0.000 0.495 47 P HA 0.533 nan 4.420 nan 0.000 0.278 47 P C -2.957 174.224 177.300 -0.198 0.000 1.258 47 P CA -1.419 61.604 63.100 -0.129 0.000 0.811 47 P CB 0.624 32.231 31.700 -0.155 0.000 1.063 48 P HA 0.035 nan 4.420 nan 0.000 0.274 48 P C -0.353 176.866 177.300 -0.136 0.000 1.246 48 P CA -0.187 62.761 63.100 -0.253 0.000 0.795 48 P CB 0.466 31.795 31.700 -0.619 0.000 1.006 49 V N 2.167 122.087 119.914 0.009 0.000 2.370 49 V HA 0.113 4.233 4.120 -0.000 0.000 0.257 49 V C 1.472 177.645 176.094 0.131 0.000 1.064 49 V CA 0.811 63.168 62.300 0.095 0.000 0.975 49 V CB -0.473 31.468 31.823 0.196 0.000 1.067 49 V HN 0.824 nan 8.190 nan 0.000 0.485 50 T N -0.485 114.125 114.554 0.093 0.000 3.170 50 T HA 0.232 4.582 4.350 -0.000 0.000 0.288 50 T C 0.357 175.153 174.700 0.160 0.000 0.992 50 T CA 0.311 62.460 62.100 0.080 0.000 0.909 50 T CB 0.297 69.158 68.868 -0.011 0.000 1.133 50 T HN 0.690 nan 8.240 nan 0.000 0.530 51 T N -1.797 112.909 114.554 0.254 0.000 2.883 51 T HA 0.591 4.941 4.350 -0.000 0.000 0.301 51 T C 1.055 175.925 174.700 0.284 0.000 1.158 51 T CA -0.472 61.781 62.100 0.255 0.000 1.007 51 T CB 1.675 70.615 68.868 0.119 0.000 1.186 51 T HN -0.189 nan 8.240 nan 0.000 0.499 52 V N 1.067 121.057 119.914 0.126 0.000 2.287 52 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 52 V C 2.774 178.822 176.094 -0.076 0.000 1.053 52 V CA 2.355 64.563 62.300 -0.152 0.000 1.027 52 V CB -0.893 30.836 31.823 -0.157 0.000 0.646 52 V HN 1.079 nan 8.190 nan 0.000 0.447 53 E N 0.246 120.444 120.200 -0.005 0.000 2.085 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 53 E C 2.237 178.857 176.600 0.032 0.000 0.994 53 E CA 1.414 57.817 56.400 0.005 0.000 0.801 53 E CB -0.213 29.496 29.700 0.014 0.000 0.743 53 E HN 0.576 nan 8.360 nan 0.000 0.453 54 A N 0.991 123.848 122.820 0.063 0.000 1.930 54 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 54 A C 2.337 180.006 177.584 0.140 0.000 1.175 54 A CA 1.638 53.727 52.037 0.086 0.000 0.627 54 A CB -0.593 18.455 19.000 0.081 0.000 0.815 54 A HN 0.402 nan 8.150 nan 0.000 0.443 55 A N -0.599 122.311 122.820 0.149 0.000 1.930 55 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 55 A C 2.209 179.846 177.584 0.088 0.000 1.175 55 A CA 1.629 53.774 52.037 0.180 0.000 0.627 55 A CB -0.826 18.253 19.000 0.132 0.000 0.815 55 A HN 0.344 nan 8.150 nan 0.000 0.443 56 V N -0.111 119.807 119.914 0.006 0.000 2.295 56 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 56 V C 3.061 179.175 176.094 0.035 0.000 1.049 56 V CA 1.980 64.273 62.300 -0.011 0.000 1.024 56 V CB -1.172 30.628 31.823 -0.039 0.000 0.648 56 V HN 0.608 nan 8.190 nan 0.000 0.447 57 A N -1.007 121.853 122.820 0.066 0.000 1.902 57 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 57 A C 2.207 179.884 177.584 0.155 0.000 1.181 57 A CA 1.979 54.068 52.037 0.086 0.000 0.623 57 A CB -0.754 18.292 19.000 0.078 0.000 0.818 57 A HN 0.597 nan 8.150 nan 0.000 0.443 58 Y N 0.649 120.969 120.300 0.034 0.000 2.181 58 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 58 Y C 2.445 178.374 175.900 0.048 0.000 1.146 58 Y CA 1.778 59.907 58.100 0.049 0.000 1.164 58 Y CB -0.692 37.809 38.460 0.070 0.000 0.982 58 Y HN 0.376 nan 8.280 nan 0.000 0.515 59 R N -0.107 120.387 120.500 -0.009 0.000 2.103 59 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 59 R C 2.313 178.576 176.300 -0.063 0.000 1.142 59 R CA 2.091 58.125 56.100 -0.110 0.000 0.960 59 R CB -0.329 29.928 30.300 -0.072 0.000 0.858 59 R HN 0.332 nan 8.270 nan 0.000 0.439 60 Q N 0.503 120.299 119.800 -0.007 0.000 2.119 60 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 60 Q C 1.923 177.936 176.000 0.022 0.000 0.972 60 Q CA 1.685 57.491 55.803 0.005 0.000 0.847 60 Q CB 0.004 28.750 28.738 0.014 0.000 0.903 60 Q HN 0.340 nan 8.270 nan 0.000 0.433 61 R N -0.389 120.144 120.500 0.056 0.000 2.096 61 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 61 R C 2.299 178.626 176.300 0.046 0.000 1.127 61 R CA 1.554 57.700 56.100 0.078 0.000 0.968 61 R CB -0.453 29.944 30.300 0.162 0.000 0.861 61 R HN 0.343 nan 8.270 nan 0.000 0.440 62 I N 0.875 121.433 120.570 -0.020 0.000 2.179 62 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 62 I C 2.258 178.400 176.117 0.042 0.000 1.088 62 I CA 1.322 62.610 61.300 -0.020 0.000 1.357 62 I CB -0.277 37.652 38.000 -0.118 0.000 1.051 62 I HN 0.116 nan 8.210 nan 0.000 0.409 63 L N 0.283 121.520 121.223 0.024 0.000 2.079 63 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 63 L C 2.104 178.993 176.870 0.033 0.000 1.081 63 L CA 1.162 56.026 54.840 0.040 0.000 0.752 63 L CB -0.769 41.294 42.059 0.006 0.000 0.896 63 L HN 0.283 nan 8.230 nan 0.000 0.433 64 D N 0.376 120.791 120.400 0.024 0.000 2.182 64 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 64 D C 2.020 178.329 176.300 0.016 0.000 0.986 64 D CA 1.556 55.567 54.000 0.019 0.000 0.847 64 D CB 0.037 40.852 40.800 0.024 0.000 0.942 64 D HN 0.360 nan 8.370 nan 0.000 0.467 65 A N 0.238 123.073 122.820 0.025 0.000 2.251 65 A HA 0.152 4.472 4.320 -0.000 0.000 0.209 65 A C 0.877 178.460 177.584 -0.002 0.000 1.187 65 A CA -0.130 51.917 52.037 0.017 0.000 0.823 65 A CB 0.312 19.333 19.000 0.034 0.000 0.846 65 A HN 0.015 nan 8.150 nan 0.000 0.486 66 V N 2.403 122.324 119.914 0.011 0.000 2.470 66 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 66 V C -2.146 173.882 176.094 -0.110 0.000 1.040 66 V CA -1.361 60.937 62.300 -0.003 0.000 1.008 66 V CB 0.666 32.551 31.823 0.104 0.000 0.990 66 V HN 0.265 nan 8.190 nan 0.000 0.477 67 P HA 0.118 nan 4.420 nan 0.000 0.267 67 P C -0.190 176.889 177.300 -0.368 0.000 1.200 67 P CA -0.020 62.832 63.100 -0.414 0.000 0.772 67 P CB 0.414 31.656 31.700 -0.763 0.000 0.855 68 A N 2.638 125.332 122.820 -0.209 0.000 2.566 68 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 68 A C 1.554 179.088 177.584 -0.083 0.000 1.056 68 A CA 0.920 52.892 52.037 -0.108 0.000 0.757 68 A CB -1.399 17.562 19.000 -0.065 0.000 0.979 68 A HN 0.886 nan 8.150 nan 0.000 0.508 69 G N 1.748 110.547 108.800 -0.001 0.000 2.232 69 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 69 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 69 G C 0.176 175.186 174.900 0.184 0.000 0.996 69 G CA 0.344 45.489 45.100 0.076 0.000 0.626 69 G HN 1.063 nan 8.290 nan 0.000 0.509 70 H N 1.224 120.305 119.070 0.017 0.000 2.722 70 H HA 0.358 4.914 4.556 -0.000 0.000 0.328 70 H C -0.742 174.623 175.328 0.061 0.000 1.067 70 H CA -0.187 55.880 56.048 0.032 0.000 1.447 70 H CB 1.259 31.038 29.762 0.028 0.000 1.469 70 H HN 0.111 nan 8.280 nan 0.000 0.544 71 D N 4.548 125.044 120.400 0.160 0.000 2.479 71 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 71 D C -1.288 175.102 176.300 0.149 0.000 1.131 71 D CA -0.307 53.756 54.000 0.105 0.000 0.916 71 D CB -0.453 40.370 40.800 0.039 0.000 1.022 71 D HN 0.247 nan 8.370 nan 0.000 0.515 72 F N 2.051 122.004 119.950 0.006 0.000 2.547 72 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 72 F C -1.037 174.739 175.800 -0.040 0.000 1.121 72 F CA -0.598 57.394 58.000 -0.014 0.000 0.911 72 F CB 2.048 41.062 39.000 0.023 0.000 1.179 72 F HN -0.082 nan 8.300 nan 0.000 0.443 73 T N 7.730 121.707 114.554 -0.962 0.000 2.815 73 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 73 T C -2.889 171.165 174.700 -1.077 0.000 1.000 73 T CA -1.336 60.292 62.100 -0.787 0.000 0.958 73 T CB 1.510 70.129 68.868 -0.414 0.000 0.944 73 T HN 0.311 nan 8.240 nan 0.000 0.442 74 P HA 0.334 nan 4.420 nan 0.000 0.281 74 P C -0.876 176.244 177.300 -0.300 0.000 1.252 74 P CA -0.512 62.292 63.100 -0.495 0.000 0.778 74 P CB 0.809 32.366 31.700 -0.239 0.000 0.895 75 L N 4.182 125.264 121.223 -0.234 0.000 2.265 75 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 75 L C 0.743 177.599 176.870 -0.023 0.000 1.033 75 L CA -0.712 54.054 54.840 -0.125 0.000 0.814 75 L CB 0.764 42.736 42.059 -0.145 0.000 1.203 75 L HN 0.187 nan 8.230 nan 0.000 0.423 76 M N 2.373 122.003 119.600 0.051 0.000 2.291 76 M HA 0.444 4.924 4.480 -0.000 0.000 0.324 76 M C 0.360 176.825 176.300 0.274 0.000 1.148 76 M CA -0.292 55.103 55.300 0.158 0.000 1.104 76 M CB 1.185 33.896 32.600 0.185 0.000 1.483 76 M HN 0.592 nan 8.290 nan 0.000 0.467 77 T N -1.879 112.846 114.554 0.284 0.000 2.906 77 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 77 T C -0.752 173.993 174.700 0.075 0.000 1.075 77 T CA -0.876 61.333 62.100 0.181 0.000 1.005 77 T CB 1.934 70.846 68.868 0.073 0.000 1.136 77 T HN 0.774 nan 8.240 nan 0.000 0.498 78 C N 2.478 121.562 119.300 -0.361 0.000 2.341 78 C HA 0.592 5.052 4.460 -0.000 0.000 0.338 78 C C -0.230 174.684 174.990 -0.126 0.000 1.257 78 C CA -0.887 57.815 59.018 -0.527 0.000 1.883 78 C CB -0.673 26.308 27.740 -1.266 0.000 2.334 78 C HN 0.947 nan 8.230 nan 0.000 0.524 79 Y N 6.121 126.372 120.300 -0.081 0.000 2.436 79 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 79 Y C 0.203 176.095 175.900 -0.013 0.000 1.049 79 Y CA -0.319 57.798 58.100 0.029 0.000 1.294 79 Y CB 0.452 38.957 38.460 0.075 0.000 1.179 79 Y HN 0.592 nan 8.280 nan 0.000 0.520 80 L N 6.666 128.004 121.223 0.191 0.000 2.410 80 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 80 L C 0.356 177.391 176.870 0.274 0.000 1.152 80 L CA -0.014 54.914 54.840 0.147 0.000 0.855 80 L CB 0.552 42.639 42.059 0.045 0.000 1.129 80 L HN 0.715 nan 8.230 nan 0.000 0.463 81 T N -2.595 112.056 114.554 0.162 0.000 2.883 81 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 81 T C 0.338 175.087 174.700 0.082 0.000 1.117 81 T CA -0.817 61.363 62.100 0.134 0.000 1.006 81 T CB 1.879 70.787 68.868 0.067 0.000 1.191 81 T HN 0.407 nan 8.240 nan 0.000 0.508 82 D N 0.957 121.401 120.400 0.072 0.000 2.149 82 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 82 D C 2.202 178.526 176.300 0.039 0.000 0.990 82 D CA 2.079 56.111 54.000 0.052 0.000 0.839 82 D CB -0.155 40.674 40.800 0.048 0.000 0.948 82 D HN 0.685 nan 8.370 nan 0.000 0.460 83 S N -0.422 115.300 115.700 0.036 0.000 2.558 83 S HA 0.020 4.490 4.470 -0.000 0.000 0.217 83 S C 0.798 175.415 174.600 0.027 0.000 0.975 83 S CA -0.496 57.720 58.200 0.027 0.000 0.912 83 S CB -0.238 62.975 63.200 0.022 0.000 0.776 83 S HN 0.145 nan 8.310 nan 0.000 0.526 84 L N 3.487 124.729 121.223 0.031 0.000 2.540 84 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 84 L C -0.163 176.727 176.870 0.034 0.000 1.212 84 L CA 0.313 55.173 54.840 0.034 0.000 0.893 84 L CB 0.145 42.224 42.059 0.032 0.000 1.138 84 L HN 0.104 nan 8.230 nan 0.000 0.491 85 D N 6.860 127.285 120.400 0.041 0.000 2.317 85 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 85 D C -1.815 174.513 176.300 0.046 0.000 1.174 85 D CA -2.044 51.981 54.000 0.041 0.000 0.866 85 D CB 1.678 42.505 40.800 0.045 0.000 1.127 85 D HN 0.391 nan 8.370 nan 0.000 0.467 86 P HA -0.131 nan 4.420 nan 0.000 0.217 86 P C 0.847 178.179 177.300 0.053 0.000 1.148 86 P CA 0.845 63.965 63.100 0.033 0.000 0.828 86 P CB 0.311 32.023 31.700 0.020 0.000 0.783 87 N N -0.454 118.278 118.700 0.053 0.000 2.223 87 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 87 N C 1.739 177.303 175.510 0.089 0.000 1.016 87 N CA 1.092 54.180 53.050 0.063 0.000 0.863 87 N CB -0.609 37.907 38.487 0.049 0.000 0.983 87 N HN 0.248 nan 8.380 nan 0.000 0.429 88 E N 0.803 121.063 120.200 0.099 0.000 2.047 88 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 88 E C 1.866 178.607 176.600 0.234 0.000 0.987 88 E CA 0.523 57.008 56.400 0.142 0.000 0.799 88 E CB -0.354 29.427 29.700 0.134 0.000 0.752 88 E HN 0.165 nan 8.360 nan 0.000 0.449 89 L N 1.204 122.547 121.223 0.201 0.000 2.017 89 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 89 L C 2.305 179.347 176.870 0.286 0.000 1.073 89 L CA 2.370 57.350 54.840 0.235 0.000 0.745 89 L CB -0.648 41.447 42.059 0.059 0.000 0.894 89 L HN 0.322 nan 8.230 nan 0.000 0.432 90 E N -0.666 119.645 120.200 0.185 0.000 2.077 90 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 90 E C 2.430 179.164 176.600 0.223 0.000 0.989 90 E CA 1.135 57.653 56.400 0.196 0.000 0.800 90 E CB -0.173 29.600 29.700 0.121 0.000 0.746 90 E HN 0.465 nan 8.360 nan 0.000 0.452 91 R N -0.208 120.390 120.500 0.163 0.000 2.083 91 R HA -0.122 4.217 4.340 -0.000 0.000 0.237 91 R C 2.391 178.746 176.300 0.092 0.000 1.137 91 R CA 1.774 57.938 56.100 0.107 0.000 0.951 91 R CB -0.627 29.715 30.300 0.071 0.000 0.851 91 R HN 0.276 nan 8.270 nan 0.000 0.434 92 G N -0.085 108.798 108.800 0.137 0.000 2.422 92 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 92 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 92 G C 1.230 176.199 174.900 0.115 0.000 1.146 92 G CA 0.595 45.666 45.100 -0.049 0.000 0.769 92 G HN 0.391 nan 8.290 nan 0.000 0.547 93 F N 2.219 122.278 119.950 0.182 0.000 2.102 93 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 93 F C 2.375 178.210 175.800 0.059 0.000 1.105 93 F CA 1.535 59.621 58.000 0.145 0.000 1.239 93 F CB -0.216 38.868 39.000 0.140 0.000 0.991 93 F HN 0.049 nan 8.300 nan 0.000 0.474 94 N N 0.696 119.429 118.700 0.056 0.000 2.223 94 N HA -0.156 4.583 4.740 -0.000 0.000 0.185 94 N C 1.463 176.903 175.510 -0.118 0.000 1.016 94 N CA 1.536 54.545 53.050 -0.067 0.000 0.863 94 N CB -0.459 38.047 38.487 0.032 0.000 0.983 94 N HN 0.518 nan 8.380 nan 0.000 0.429 95 E N -0.474 119.674 120.200 -0.088 0.000 2.502 95 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 95 E C 0.729 177.251 176.600 -0.130 0.000 1.062 95 E CA 0.200 56.539 56.400 -0.101 0.000 0.867 95 E CB 0.063 29.707 29.700 -0.092 0.000 0.888 95 E HN 0.372 nan 8.360 nan 0.000 0.510 96 G N 0.850 109.552 108.800 -0.164 0.000 2.148 96 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 96 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 96 G C 0.974 175.805 174.900 -0.114 0.000 0.981 96 G CA 0.463 45.470 45.100 -0.154 0.000 0.670 96 G HN 0.251 nan 8.290 nan 0.000 0.528 97 V N -0.510 119.316 119.914 -0.147 0.000 2.331 97 V HA 0.248 4.368 4.120 -0.000 0.000 0.242 97 V C 1.425 177.455 176.094 -0.107 0.000 1.034 97 V CA 1.431 63.603 62.300 -0.213 0.000 1.027 97 V CB -0.298 31.280 31.823 -0.409 0.000 0.667 97 V HN 0.341 nan 8.190 nan 0.000 0.457 98 F N 0.410 120.415 119.950 0.092 0.000 2.404 98 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 98 F C 1.459 177.390 175.800 0.218 0.000 1.120 98 F CA -0.448 57.643 58.000 0.152 0.000 1.144 98 F CB 1.327 40.440 39.000 0.188 0.000 1.133 98 F HN -0.121 nan 8.300 nan 0.000 0.495 99 T N 2.243 117.023 114.554 0.376 0.000 2.978 99 T HA 0.232 4.581 4.350 -0.000 0.000 0.262 99 T C 0.569 175.529 174.700 0.433 0.000 1.063 99 T CA 0.858 63.172 62.100 0.357 0.000 1.140 99 T CB 0.129 69.141 68.868 0.239 0.000 0.886 99 T HN 0.659 nan 8.240 nan 0.000 0.470 100 A N -0.252 122.766 122.820 0.329 0.000 2.581 100 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 100 A C -1.375 176.239 177.584 0.049 0.000 1.119 100 A CA -0.428 51.728 52.037 0.198 0.000 0.670 100 A CB 0.660 19.815 19.000 0.259 0.000 1.280 100 A HN 0.338 nan 8.150 nan 0.000 0.425 104 Y N 4.368 124.571 120.300 -0.161 0.000 2.326 104 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 104 Y C -1.702 174.178 175.900 -0.032 0.000 1.291 104 Y CA -1.615 56.406 58.100 -0.131 0.000 1.348 104 Y CB 0.406 38.743 38.460 -0.205 0.000 1.294 104 Y HN 0.472 nan 8.280 nan 0.000 0.525 105 P HA 0.007 nan 4.420 nan 0.000 0.265 105 P C -1.072 176.319 177.300 0.151 0.000 1.187 105 P CA 0.115 63.288 63.100 0.121 0.000 0.766 105 P CB 0.396 32.135 31.700 0.064 0.000 0.820 106 A N 2.905 125.825 122.820 0.166 0.000 2.351 106 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 106 A C 0.181 177.853 177.584 0.147 0.000 1.087 106 A CA 0.027 52.155 52.037 0.152 0.000 0.798 106 A CB 0.019 19.107 19.000 0.146 0.000 1.033 106 A HN 0.620 nan 8.150 nan 0.000 0.488 107 N N 0.120 118.894 118.700 0.123 0.000 2.455 107 N HA 0.350 5.090 4.740 -0.000 0.000 0.285 107 N C 0.307 175.860 175.510 0.072 0.000 1.080 107 N CA 0.182 53.295 53.050 0.104 0.000 0.932 107 N CB 1.987 40.526 38.487 0.087 0.000 1.610 107 N HN 0.577 nan 8.380 nan 0.000 0.493 108 A N 1.833 124.683 122.820 0.049 0.000 2.070 108 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 108 A C 1.607 179.204 177.584 0.021 0.000 1.159 108 A CA 2.312 54.365 52.037 0.026 0.000 0.656 108 A CB -0.621 18.379 19.000 -0.001 0.000 0.800 108 A HN 0.777 nan 8.150 nan 0.000 0.453 109 T N -2.743 111.823 114.554 0.020 0.000 3.107 109 T HA 0.538 4.887 4.350 -0.000 0.000 0.249 109 T C 0.719 175.426 174.700 0.013 0.000 1.096 109 T CA 0.368 62.474 62.100 0.010 0.000 1.012 109 T CB -0.487 68.383 68.868 0.003 0.000 0.977 109 T HN 0.621 nan 8.240 nan 0.000 0.527 110 A N 2.247 125.085 122.820 0.031 0.000 2.511 110 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 110 A C 0.645 178.247 177.584 0.029 0.000 1.069 110 A CA -0.486 51.573 52.037 0.037 0.000 0.763 110 A CB -0.121 18.923 19.000 0.073 0.000 1.001 110 A HN 0.479 nan 8.150 nan 0.000 0.498 111 N N 1.288 119.998 118.700 0.016 0.000 2.492 111 N HA -0.024 4.716 4.740 -0.000 0.000 0.262 111 N C 1.519 177.071 175.510 0.069 0.000 1.202 111 N CA 0.767 53.834 53.050 0.029 0.000 0.926 111 N CB 0.945 39.431 38.487 -0.002 0.000 1.078 111 N HN 0.732 nan 8.380 nan 0.000 0.454 112 S N 1.389 117.122 115.700 0.055 0.000 2.469 112 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 112 S C 1.717 176.346 174.600 0.049 0.000 0.998 112 S CA 1.311 59.542 58.200 0.052 0.000 0.957 112 S CB -0.299 62.923 63.200 0.038 0.000 0.764 112 S HN 0.621 nan 8.310 nan 0.000 0.514 113 S N -0.061 115.680 115.700 0.069 0.000 2.496 113 S HA 0.098 4.567 4.470 -0.000 0.000 0.224 113 S C 1.203 175.734 174.600 -0.116 0.000 0.996 113 S CA 0.500 58.709 58.200 0.016 0.000 0.927 113 S CB -0.484 62.758 63.200 0.071 0.000 0.774 113 S HN 0.724 nan 8.310 nan 0.000 0.524 114 H N 0.059 119.058 119.070 -0.118 0.000 3.241 114 H HA 0.552 5.108 4.556 -0.000 0.000 0.260 114 H C 0.885 176.088 175.328 -0.208 0.000 1.084 114 H CA 0.311 56.218 56.048 -0.235 0.000 1.203 114 H CB 1.353 31.012 29.762 -0.172 0.000 1.524 114 H HN 0.537 nan 8.280 nan 0.000 0.521 115 G N -0.649 108.205 108.800 0.091 0.000 2.489 115 G HA2 0.409 4.369 3.960 -0.000 0.000 0.305 115 G HA3 0.409 4.369 3.960 -0.000 0.000 0.305 115 G C -1.746 173.257 174.900 0.173 0.000 1.311 115 G CA -0.559 44.672 45.100 0.219 0.000 0.813 115 G HN -0.020 nan 8.290 nan 0.000 0.480 116 V N 0.895 120.919 119.914 0.184 0.000 2.435 116 V HA 0.449 4.568 4.120 -0.000 0.000 0.290 116 V C 1.521 177.681 176.094 0.109 0.000 1.030 116 V CA 0.359 62.739 62.300 0.133 0.000 0.881 116 V CB 1.311 33.215 31.823 0.135 0.000 0.983 116 V HN 1.147 nan 8.190 nan 0.000 0.445 117 T N 0.144 114.747 114.554 0.082 0.000 2.937 117 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 117 T C 0.678 175.422 174.700 0.073 0.000 1.051 117 T CA 0.739 62.881 62.100 0.069 0.000 1.141 117 T CB 0.102 68.999 68.868 0.048 0.000 0.879 117 T HN 0.854 nan 8.240 nan 0.000 0.459 118 S N -0.796 114.944 115.700 0.066 0.000 2.547 118 S HA 0.530 5.000 4.470 -0.000 0.000 0.270 118 S C 0.518 175.148 174.600 0.051 0.000 1.150 118 S CA -0.593 57.644 58.200 0.063 0.000 0.850 118 S CB 1.727 64.954 63.200 0.046 0.000 1.118 118 S HN -0.089 nan 8.310 nan 0.000 0.461 119 V N 1.342 121.280 119.914 0.041 0.000 2.427 119 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 119 V C 2.358 178.457 176.094 0.009 0.000 1.051 119 V CA 2.464 64.778 62.300 0.024 0.000 1.048 119 V CB -1.025 30.797 31.823 -0.001 0.000 0.666 119 V HN 1.072 nan 8.190 nan 0.000 0.456 120 D N 0.438 120.840 120.400 0.003 0.000 2.182 120 D HA -0.175 4.464 4.640 -0.000 0.000 0.201 120 D C 2.048 178.353 176.300 0.007 0.000 0.986 120 D CA 1.398 55.398 54.000 -0.000 0.000 0.847 120 D CB -0.101 40.699 40.800 -0.002 0.000 0.942 120 D HN 0.417 nan 8.370 nan 0.000 0.467 121 A N 0.083 122.913 122.820 0.016 0.000 2.121 121 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 121 A C 1.932 179.527 177.584 0.020 0.000 1.154 121 A CA 1.039 53.088 52.037 0.019 0.000 0.679 121 A CB -0.733 18.283 19.000 0.027 0.000 0.795 121 A HN 0.545 nan 8.150 nan 0.000 0.458 122 I N -5.537 115.045 120.570 0.020 0.000 3.877 122 I HA 0.243 4.413 4.170 -0.000 0.000 0.332 122 I C 1.277 177.398 176.117 0.006 0.000 1.525 122 I CA -0.225 61.086 61.300 0.018 0.000 1.146 122 I CB 0.252 38.269 38.000 0.028 0.000 1.137 122 I HN -0.088 nan 8.210 nan 0.000 0.424 123 M N 1.482 121.083 119.600 0.002 0.000 2.149 123 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 123 M C -0.371 175.925 176.300 -0.007 0.000 1.064 123 M CA 1.860 57.156 55.300 -0.006 0.000 1.102 123 M CB -1.945 30.651 32.600 -0.007 0.000 1.369 123 M HN 0.217 nan 8.290 nan 0.000 0.408 124 P HA -0.122 nan 4.420 nan 0.000 0.215 124 P C 1.951 179.247 177.300 -0.005 0.000 1.153 124 P CA 1.071 64.170 63.100 -0.002 0.000 0.853 124 P CB -0.120 31.583 31.700 0.004 0.000 0.788 125 V N -0.731 119.180 119.914 -0.004 0.000 2.453 125 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 125 V C 2.165 178.241 176.094 -0.030 0.000 1.048 125 V CA 1.526 63.819 62.300 -0.012 0.000 1.049 125 V CB -1.035 30.784 31.823 -0.007 0.000 0.672 125 V HN -0.025 nan 8.190 nan 0.000 0.457 126 L N -0.335 120.872 121.223 -0.027 0.000 2.056 126 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 126 L C 2.566 179.410 176.870 -0.043 0.000 1.078 126 L CA 2.033 56.850 54.840 -0.038 0.000 0.749 126 L CB -0.689 41.353 42.059 -0.029 0.000 0.901 126 L HN 0.370 nan 8.230 nan 0.000 0.433 127 E N -0.175 120.006 120.200 -0.031 0.000 2.118 127 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 127 E C 2.237 178.815 176.600 -0.037 0.000 0.992 127 E CA 1.058 57.440 56.400 -0.030 0.000 0.804 127 E CB -0.046 29.642 29.700 -0.019 0.000 0.741 127 E HN 0.208 nan 8.360 nan 0.000 0.458 128 R N 0.898 121.376 120.500 -0.036 0.000 2.081 128 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 128 R C 2.106 178.359 176.300 -0.079 0.000 1.131 128 R CA 1.522 57.599 56.100 -0.039 0.000 0.960 128 R CB -0.248 30.039 30.300 -0.022 0.000 0.856 128 R HN 0.148 nan 8.270 nan 0.000 0.436 129 M N -0.015 119.523 119.600 -0.104 0.000 2.108 129 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 129 M C 2.256 178.459 176.300 -0.161 0.000 1.066 129 M CA 2.130 57.325 55.300 -0.175 0.000 1.107 129 M CB -0.459 32.047 32.600 -0.157 0.000 1.356 129 M HN 0.304 nan 8.290 nan 0.000 0.406 130 E N 0.998 121.136 120.200 -0.103 0.000 2.058 130 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 130 E C 2.005 178.561 176.600 -0.074 0.000 0.997 130 E CA 1.573 57.923 56.400 -0.083 0.000 0.801 130 E CB -0.033 29.634 29.700 -0.055 0.000 0.746 130 E HN 0.404 nan 8.360 nan 0.000 0.450 131 K N 0.790 121.154 120.400 -0.059 0.000 2.063 131 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 131 K C 2.254 178.834 176.600 -0.033 0.000 1.048 131 K CA 1.865 58.130 56.287 -0.037 0.000 0.928 131 K CB -0.315 32.171 32.500 -0.023 0.000 0.713 131 K HN 0.405 nan 8.250 nan 0.000 0.442 132 I N -3.737 116.796 120.570 -0.061 0.000 3.793 132 I HA 0.294 4.464 4.170 -0.000 0.000 0.315 132 I C 0.731 176.821 176.117 -0.044 0.000 1.275 132 I CA 0.537 61.823 61.300 -0.025 0.000 1.214 132 I CB 0.303 38.300 38.000 -0.005 0.000 1.018 132 I HN 0.287 nan 8.210 nan 0.000 0.439 133 G N 2.548 111.272 108.800 -0.127 0.000 2.160 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 133 G C 0.071 174.825 174.900 -0.243 0.000 1.022 133 G CA 0.395 45.426 45.100 -0.116 0.000 0.741 133 G HN 0.569 nan 8.290 nan 0.000 0.508 134 M N 1.792 121.070 119.600 -0.538 0.000 2.144 134 M HA 0.477 4.957 4.480 -0.000 0.000 0.356 134 M C -1.985 174.137 176.300 -0.298 0.000 1.217 134 M CA -2.178 52.694 55.300 -0.713 0.000 1.087 134 M CB 1.212 33.164 32.600 -1.079 0.000 1.609 134 M HN 0.010 nan 8.290 nan 0.000 0.467 135 P HA 0.133 nan 4.420 nan 0.000 0.275 135 P C -1.320 175.941 177.300 -0.065 0.000 1.227 135 P CA -0.429 62.604 63.100 -0.112 0.000 0.781 135 P CB 0.735 32.339 31.700 -0.158 0.000 0.906 136 L N 4.172 125.368 121.223 -0.045 0.000 2.282 136 L HA 0.355 4.694 4.340 -0.000 0.000 0.288 136 L C -0.759 176.096 176.870 -0.025 0.000 1.033 136 L CA -0.383 54.430 54.840 -0.045 0.000 0.807 136 L CB 0.341 42.372 42.059 -0.047 0.000 1.209 136 L HN 0.195 nan 8.230 nan 0.000 0.423 137 L N 6.492 127.685 121.223 -0.050 0.000 2.282 137 L HA 0.623 4.963 4.340 -0.000 0.000 0.288 137 L C -0.459 176.324 176.870 -0.145 0.000 1.033 137 L CA -1.038 53.761 54.840 -0.068 0.000 0.807 137 L CB 1.521 43.538 42.059 -0.069 0.000 1.209 137 L HN 0.509 nan 8.230 nan 0.000 0.423 138 V N -0.440 119.391 119.914 -0.139 0.000 2.540 138 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 138 V C -0.500 175.465 176.094 -0.215 0.000 1.035 138 V CA -0.723 61.464 62.300 -0.189 0.000 0.873 138 V CB 1.408 33.129 31.823 -0.170 0.000 0.992 138 V HN 0.801 nan 8.190 nan 0.000 0.428 139 H N 4.113 122.984 119.070 -0.332 0.000 2.969 139 H HA 0.593 5.149 4.556 -0.000 0.000 0.269 139 H C 0.785 175.860 175.328 -0.423 0.000 1.223 139 H CA 0.173 56.112 56.048 -0.182 0.000 1.400 139 H CB 0.644 30.373 29.762 -0.055 0.000 1.500 139 H HN 1.106 nan 8.280 nan 0.000 0.486 140 G N 5.171 113.662 108.800 -0.515 0.000 3.161 140 G HA2 0.161 4.120 3.960 -0.000 0.000 0.293 140 G HA3 0.161 4.120 3.960 -0.000 0.000 0.293 140 G C -0.604 173.820 174.900 -0.794 0.000 0.893 140 G CA -0.452 43.744 45.100 -1.506 0.000 1.756 140 G HN 0.695 nan 8.290 nan 0.000 0.549 141 E N 0.409 120.332 120.200 -0.461 0.000 2.340 141 E HA 0.397 4.747 4.350 -0.000 0.000 0.273 141 E C -1.071 175.625 176.600 0.160 0.000 0.891 141 E CA -0.838 55.563 56.400 0.003 0.000 0.757 141 E CB 3.035 32.800 29.700 0.107 0.000 1.231 141 E HN 0.105 nan 8.360 nan 0.000 0.439 142 V N 1.613 121.622 119.914 0.158 0.000 2.427 142 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 142 V C 0.810 176.878 176.094 -0.044 0.000 1.034 142 V CA -0.328 61.982 62.300 0.017 0.000 0.893 142 V CB 1.309 33.031 31.823 -0.167 0.000 0.982 142 V HN 0.927 nan 8.190 nan 0.000 0.452 143 T N -0.305 114.245 114.554 -0.008 0.000 3.248 143 T HA 0.298 4.648 4.350 -0.000 0.000 0.271 143 T C 0.316 175.107 174.700 0.153 0.000 1.005 143 T CA -0.282 61.856 62.100 0.063 0.000 0.902 143 T CB -0.764 68.147 68.868 0.072 0.000 1.102 143 T HN 0.700 nan 8.240 nan 0.000 0.548 144 H N 0.546 119.644 119.070 0.047 0.000 2.897 144 H HA 0.392 4.948 4.556 -0.000 0.000 0.347 144 H C 1.652 176.998 175.328 0.030 0.000 1.068 144 H CA -0.420 55.649 56.048 0.035 0.000 1.426 144 H CB 1.016 30.798 29.762 0.033 0.000 1.410 144 H HN 0.357 nan 8.280 nan 0.000 0.597 145 A N 2.842 125.753 122.820 0.151 0.000 1.972 145 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 145 A C 1.699 179.331 177.584 0.079 0.000 1.169 145 A CA 1.700 53.788 52.037 0.085 0.000 0.635 145 A CB -0.262 18.768 19.000 0.051 0.000 0.810 145 A HN 0.883 nan 8.150 nan 0.000 0.446 146 D N -0.696 119.762 120.400 0.095 0.000 2.328 146 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 146 D C 0.233 176.582 176.300 0.081 0.000 1.066 146 D CA -0.081 53.965 54.000 0.078 0.000 0.861 146 D CB -0.438 40.402 40.800 0.067 0.000 0.912 146 D HN 0.445 nan 8.370 nan 0.000 0.521 147 I N 0.986 121.608 120.570 0.087 0.000 2.336 147 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 147 I C 0.146 176.299 176.117 0.059 0.000 0.991 147 I CA -1.097 60.242 61.300 0.065 0.000 1.227 147 I CB 1.345 39.369 38.000 0.039 0.000 1.366 147 I HN -0.214 nan 8.210 nan 0.000 0.466 148 D N 4.756 125.198 120.400 0.071 0.000 2.443 148 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 148 D C 1.217 177.557 176.300 0.065 0.000 1.136 148 D CA 0.213 54.269 54.000 0.093 0.000 0.879 148 D CB 1.056 41.937 40.800 0.136 0.000 1.195 148 D HN 0.549 nan 8.370 nan 0.000 0.443 149 I N 3.070 123.647 120.570 0.012 0.000 2.264 149 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 149 I C 1.096 177.087 176.117 -0.211 0.000 1.111 149 I CA 1.169 62.386 61.300 -0.138 0.000 1.382 149 I CB -0.046 37.799 38.000 -0.258 0.000 1.060 149 I HN 0.513 nan 8.210 nan 0.000 0.418 150 F N 0.711 120.674 119.950 0.021 0.000 2.502 150 F HA -0.131 4.395 4.527 -0.000 0.000 0.298 150 F C 1.736 177.521 175.800 -0.026 0.000 1.111 150 F CA 0.710 58.709 58.000 -0.002 0.000 1.445 150 F CB -0.324 38.684 39.000 0.013 0.000 1.081 150 F HN 0.137 nan 8.300 nan 0.000 0.558 151 D N -0.681 119.792 120.400 0.121 0.000 2.349 151 D HA 0.057 4.696 4.640 -0.000 0.000 0.214 151 D C 2.014 178.336 176.300 0.037 0.000 1.063 151 D CA 0.239 54.283 54.000 0.072 0.000 0.847 151 D CB -0.110 40.736 40.800 0.076 0.000 0.933 151 D HN 0.237 nan 8.370 nan 0.000 0.513 152 R N 0.563 121.073 120.500 0.017 0.000 2.115 152 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 152 R C 1.989 178.323 176.300 0.056 0.000 1.100 152 R CA 0.765 56.878 56.100 0.022 0.000 0.980 152 R CB 0.114 30.417 30.300 0.005 0.000 0.875 152 R HN 0.247 nan 8.270 nan 0.000 0.445 153 E N 0.880 121.099 120.200 0.032 0.000 2.046 153 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 153 E C 1.948 178.625 176.600 0.128 0.000 0.982 153 E CA 1.081 57.524 56.400 0.073 0.000 0.800 153 E CB -0.028 29.660 29.700 -0.019 0.000 0.756 153 E HN 0.314 nan 8.360 nan 0.000 0.449 154 A N 1.160 124.015 122.820 0.058 0.000 1.933 154 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 154 A C 2.194 179.806 177.584 0.047 0.000 1.175 154 A CA 1.765 53.833 52.037 0.052 0.000 0.628 154 A CB -0.554 18.465 19.000 0.033 0.000 0.814 154 A HN 0.171 nan 8.150 nan 0.000 0.444 155 R N -1.076 119.453 120.500 0.047 0.000 2.096 155 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 155 R C 1.725 178.030 176.300 0.007 0.000 1.127 155 R CA 1.736 57.846 56.100 0.015 0.000 0.968 155 R CB -0.913 29.387 30.300 0.001 0.000 0.861 155 R HN 0.501 nan 8.270 nan 0.000 0.440 156 F N 0.305 120.207 119.950 -0.080 0.000 2.171 156 F HA -0.094 4.432 4.527 -0.000 0.000 0.300 156 F C 1.714 177.409 175.800 -0.176 0.000 1.090 156 F CA 1.501 59.433 58.000 -0.112 0.000 1.293 156 F CB -0.095 38.856 39.000 -0.082 0.000 1.013 156 F HN 0.002 nan 8.300 nan 0.000 0.486 157 I N 0.144 120.706 120.570 -0.014 0.000 2.163 157 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 157 I C 2.514 178.441 176.117 -0.315 0.000 1.085 157 I CA 2.010 63.153 61.300 -0.262 0.000 1.347 157 I CB -0.642 37.209 38.000 -0.248 0.000 1.044 157 I HN 0.246 nan 8.210 nan 0.000 0.408 158 E N 0.776 120.862 120.200 -0.190 0.000 2.072 158 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 158 E C 2.208 178.705 176.600 -0.172 0.000 0.982 158 E CA 1.675 57.990 56.400 -0.143 0.000 0.803 158 E CB 0.114 29.768 29.700 -0.076 0.000 0.755 158 E HN 0.518 nan 8.360 nan 0.000 0.453 159 S N -1.183 114.387 115.700 -0.217 0.000 2.486 159 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 159 S C 1.598 176.010 174.600 -0.312 0.000 1.011 159 S CA 0.416 58.490 58.200 -0.209 0.000 0.921 159 S CB 0.897 64.002 63.200 -0.159 0.000 0.785 159 S HN 0.137 nan 8.310 nan 0.000 0.517 160 V N 0.217 119.798 119.914 -0.554 0.000 3.161 160 V HA 0.275 4.395 4.120 -0.000 0.000 0.221 160 V C 2.099 177.827 176.094 -0.610 0.000 1.296 160 V CA 0.716 62.598 62.300 -0.697 0.000 1.306 160 V CB -0.307 30.750 31.823 -1.277 0.000 1.171 160 V HN 0.379 nan 8.190 nan 0.000 0.513 161 M N 1.202 120.355 119.600 -0.745 0.000 2.067 161 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 161 M C 1.975 178.162 176.300 -0.189 0.000 1.069 161 M CA 2.352 57.407 55.300 -0.408 0.000 1.117 161 M CB -0.429 31.919 32.600 -0.420 0.000 1.334 161 M HN 0.361 nan 8.290 nan 0.000 0.407 162 E N -0.353 119.741 120.200 -0.178 0.000 2.047 162 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 162 E C -0.812 175.770 176.600 -0.031 0.000 0.987 162 E CA 1.732 58.132 56.400 0.001 0.000 0.799 162 E CB -1.502 28.218 29.700 0.035 0.000 0.752 162 E HN 0.336 nan 8.360 nan 0.000 0.449 163 P HA -0.134 nan 4.420 nan 0.000 0.216 163 P C 1.506 178.767 177.300 -0.064 0.000 1.150 163 P CA 0.914 63.972 63.100 -0.071 0.000 0.837 163 P CB -0.098 31.546 31.700 -0.094 0.000 0.786 164 L N -0.128 121.040 121.223 -0.091 0.000 2.046 164 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 164 L C 2.299 179.149 176.870 -0.034 0.000 1.077 164 L CA 1.876 56.676 54.840 -0.068 0.000 0.747 164 L CB -0.867 41.140 42.059 -0.087 0.000 0.896 164 L HN -0.212 nan 8.230 nan 0.000 0.432 165 R N -1.098 119.393 120.500 -0.014 0.000 2.148 165 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 165 R C 2.204 178.508 176.300 0.007 0.000 1.088 165 R CA 1.256 57.362 56.100 0.011 0.000 0.985 165 R CB -0.250 30.082 30.300 0.053 0.000 0.880 165 R HN 0.562 nan 8.270 nan 0.000 0.451 166 Q N -0.063 119.739 119.800 0.003 0.000 2.167 166 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 166 Q C 2.073 178.067 176.000 -0.010 0.000 0.970 166 Q CA 1.102 56.904 55.803 -0.002 0.000 0.855 166 Q CB 0.008 28.745 28.738 -0.002 0.000 0.911 166 Q HN 0.220 nan 8.270 nan 0.000 0.438 167 R N 0.235 120.725 120.500 -0.016 0.000 2.075 167 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 167 R C 0.159 176.448 176.300 -0.017 0.000 1.114 167 R CA 0.707 56.796 56.100 -0.018 0.000 0.972 167 R CB 0.322 30.607 30.300 -0.024 0.000 0.869 167 R HN 0.106 nan 8.270 nan 0.000 0.437 168 L N 1.719 122.931 121.223 -0.018 0.000 2.445 168 L HA 0.254 4.594 4.340 -0.000 0.000 0.252 168 L C 0.714 177.574 176.870 -0.016 0.000 1.105 168 L CA -0.458 54.370 54.840 -0.020 0.000 0.943 168 L CB 1.741 43.785 42.059 -0.025 0.000 1.277 168 L HN 0.238 nan 8.230 nan 0.000 0.465 169 T N -2.819 111.727 114.554 -0.014 0.000 3.072 169 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 169 T C 1.401 176.093 174.700 -0.014 0.000 1.127 169 T CA 0.881 62.975 62.100 -0.011 0.000 1.107 169 T CB 0.289 69.151 68.868 -0.010 0.000 0.910 169 T HN 0.501 nan 8.240 nan 0.000 0.513 170 A N 0.231 123.038 122.820 -0.022 0.000 2.348 170 A HA 0.564 4.884 4.320 -0.000 0.000 0.224 170 A C 0.696 178.257 177.584 -0.040 0.000 1.227 170 A CA -0.521 51.498 52.037 -0.031 0.000 0.885 170 A CB -0.216 18.764 19.000 -0.034 0.000 0.933 170 A HN 0.477 nan 8.150 nan 0.000 0.506 171 L N 1.135 122.338 121.223 -0.033 0.000 2.455 171 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 171 L C -0.038 176.820 176.870 -0.020 0.000 1.174 171 L CA 0.446 55.263 54.840 -0.039 0.000 0.869 171 L CB 0.338 42.378 42.059 -0.031 0.000 1.130 171 L HN 0.157 nan 8.230 nan 0.000 0.474 172 K N 4.325 124.701 120.400 -0.040 0.000 2.201 172 K HA 0.598 4.918 4.320 -0.000 0.000 0.278 172 K C -1.247 175.406 176.600 0.089 0.000 1.027 172 K CA -0.650 55.645 56.287 0.013 0.000 0.909 172 K CB 1.665 34.073 32.500 -0.152 0.000 1.062 172 K HN 0.411 nan 8.250 nan 0.000 0.465 173 V N 3.097 123.132 119.914 0.202 0.000 2.638 173 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 173 V C -0.649 175.497 176.094 0.086 0.000 1.052 173 V CA -1.026 61.342 62.300 0.113 0.000 0.885 173 V CB 2.091 33.950 31.823 0.061 0.000 0.999 173 V HN 0.442 nan 8.190 nan 0.000 0.424 174 V N 4.683 124.612 119.914 0.023 0.000 2.347 174 V HA 0.373 4.492 4.120 -0.000 0.000 0.280 174 V C -0.246 175.856 176.094 0.014 0.000 1.021 174 V CA -0.364 61.895 62.300 -0.069 0.000 0.847 174 V CB 1.438 33.247 31.823 -0.022 0.000 0.990 174 V HN 0.788 nan 8.190 nan 0.000 0.444 175 F N 4.887 124.751 119.950 -0.143 0.000 2.439 175 F HA 0.268 4.795 4.527 -0.000 0.000 0.356 175 F C 1.002 176.680 175.800 -0.204 0.000 1.161 175 F CA -0.687 57.236 58.000 -0.130 0.000 1.151 175 F CB 0.364 39.331 39.000 -0.055 0.000 1.222 175 F HN 0.546 nan 8.300 nan 0.000 0.558 176 E N 4.200 124.421 120.200 0.035 0.000 2.390 176 E HA -0.033 4.317 4.350 -0.000 0.000 0.261 176 E C 0.116 176.484 176.600 -0.388 0.000 1.076 176 E CA -0.142 56.111 56.400 -0.245 0.000 0.905 176 E CB 0.255 29.715 29.700 -0.400 0.000 0.984 176 E HN 0.715 nan 8.360 nan 0.000 0.427 177 H N -1.202 117.792 119.070 -0.126 0.000 2.262 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.037 175.129 175.328 -0.393 0.000 0.947 177 H CA 0.431 56.334 56.048 -0.242 0.000 1.060 177 H CB -2.614 26.983 29.762 -0.276 0.000 1.605 177 H HN 0.447 nan 8.280 nan 0.000 0.346 178 I N -1.740 118.664 120.570 -0.276 0.000 2.696 178 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 178 I C 1.072 176.948 176.117 -0.403 0.000 1.129 178 I CA 0.195 61.214 61.300 -0.468 0.000 1.410 178 I CB 1.476 39.102 38.000 -0.624 0.000 1.399 178 I HN 0.543 nan 8.210 nan 0.000 0.579 179 T N -0.423 113.890 114.554 -0.402 0.000 3.130 179 T HA 0.213 4.563 4.350 -0.000 0.000 0.288 179 T C 0.458 175.053 174.700 -0.175 0.000 0.936 179 T CA 0.352 62.246 62.100 -0.343 0.000 0.897 179 T CB -0.352 68.235 68.868 -0.469 0.000 1.178 179 T HN 0.921 nan 8.240 nan 0.000 0.543 180 T N -1.126 113.320 114.554 -0.181 0.000 2.916 180 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 180 T C 0.749 175.500 174.700 0.085 0.000 1.055 180 T CA -0.843 61.197 62.100 -0.101 0.000 1.009 180 T CB 2.821 71.544 68.868 -0.241 0.000 1.118 180 T HN 0.020 nan 8.240 nan 0.000 0.497 181 K N 0.705 121.332 120.400 0.379 0.000 2.097 181 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 181 K C 1.093 177.748 176.600 0.090 0.000 1.049 181 K CA 2.190 58.572 56.287 0.159 0.000 0.933 181 K CB -0.469 32.093 32.500 0.103 0.000 0.717 181 K HN 0.709 nan 8.250 nan 0.000 0.442 182 D N 0.393 120.862 120.400 0.116 0.000 2.116 182 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 182 D C 1.811 178.157 176.300 0.076 0.000 0.998 182 D CA 1.834 55.884 54.000 0.083 0.000 0.836 182 D CB -0.114 40.728 40.800 0.069 0.000 0.951 182 D HN 0.390 nan 8.370 nan 0.000 0.449 183 A N 0.601 123.416 122.820 -0.008 0.000 1.929 183 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 183 A C 2.237 179.779 177.584 -0.070 0.000 1.176 183 A CA 1.588 53.576 52.037 -0.082 0.000 0.628 183 A CB -0.828 17.852 19.000 -0.534 0.000 0.816 183 A HN 0.227 nan 8.150 nan 0.000 0.444 184 A N 0.365 123.126 122.820 -0.098 0.000 1.883 184 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 184 A C 1.775 179.290 177.584 -0.116 0.000 1.186 184 A CA 1.989 53.954 52.037 -0.121 0.000 0.624 184 A CB -0.610 18.330 19.000 -0.100 0.000 0.822 184 A HN 0.444 nan 8.150 nan 0.000 0.444 185 D N -1.840 118.534 120.400 -0.043 0.000 2.117 185 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 185 D C 1.705 178.003 176.300 -0.004 0.000 0.982 185 D CA 1.469 55.445 54.000 -0.039 0.000 0.828 185 D CB -0.496 40.310 40.800 0.010 0.000 0.967 185 D HN 0.585 nan 8.370 nan 0.000 0.464 186 Y N 1.499 121.781 120.300 -0.031 0.000 2.128 186 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 186 Y C 2.213 178.116 175.900 0.004 0.000 1.154 186 Y CA 1.219 59.331 58.100 0.020 0.000 1.149 186 Y CB -0.296 38.230 38.460 0.110 0.000 0.976 186 Y HN -0.203 nan 8.280 nan 0.000 0.505 187 V N 0.708 120.646 119.914 0.041 0.000 2.358 187 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 187 V C 2.486 178.424 176.094 -0.260 0.000 1.047 187 V CA 2.153 64.420 62.300 -0.054 0.000 1.035 187 V CB -0.731 31.091 31.823 -0.002 0.000 0.658 187 V HN 0.346 nan 8.190 nan 0.000 0.452 188 R N 0.292 120.510 120.500 -0.470 0.000 2.105 188 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 188 R C 1.429 177.554 176.300 -0.292 0.000 1.135 188 R CA 2.033 57.712 56.100 -0.701 0.000 0.967 188 R CB -0.197 29.787 30.300 -0.526 0.000 0.861 188 R HN 0.475 nan 8.270 nan 0.000 0.442 189 D N -0.420 119.858 120.400 -0.203 0.000 2.339 189 D HA 0.111 4.750 4.640 -0.000 0.000 0.217 189 D C 0.456 176.668 176.300 -0.146 0.000 1.050 189 D CA 0.463 54.382 54.000 -0.135 0.000 0.856 189 D CB 0.556 41.284 40.800 -0.119 0.000 0.922 189 D HN 0.367 nan 8.370 nan 0.000 0.518 190 G N 0.537 109.241 108.800 -0.160 0.000 2.543 190 G HA2 0.308 4.268 3.960 -0.000 0.000 0.290 190 G HA3 0.308 4.268 3.960 -0.000 0.000 0.290 190 G C 0.424 175.313 174.900 -0.019 0.000 1.310 190 G CA -0.489 44.518 45.100 -0.155 0.000 1.025 190 G HN 0.173 nan 8.290 nan 0.000 0.502 191 N N -1.648 117.048 118.700 -0.008 0.000 2.538 191 N HA 0.126 4.866 4.740 -0.000 0.000 0.292 191 N C 1.164 176.719 175.510 0.076 0.000 1.262 191 N CA -0.286 52.782 53.050 0.030 0.000 0.976 191 N CB 0.464 38.957 38.487 0.011 0.000 1.161 191 N HN 0.505 nan 8.380 nan 0.000 0.598 192 E N -0.227 120.015 120.200 0.069 0.000 2.409 192 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 192 E C 0.451 177.159 176.600 0.180 0.000 1.024 192 E CA 0.865 57.324 56.400 0.098 0.000 0.861 192 E CB -0.261 29.462 29.700 0.038 0.000 0.788 192 E HN 0.612 nan 8.360 nan 0.000 0.521 193 R N 0.196 120.784 120.500 0.148 0.000 2.317 193 R HA 0.245 4.584 4.340 -0.000 0.000 0.208 193 R C 0.009 176.505 176.300 0.326 0.000 0.914 193 R CA -0.185 56.025 56.100 0.184 0.000 1.060 193 R CB 0.185 30.521 30.300 0.060 0.000 1.015 193 R HN 0.036 nan 8.270 nan 0.000 0.498 194 L N 0.320 121.694 121.223 0.253 0.000 2.356 194 L HA 0.640 4.980 4.340 -0.000 0.000 0.277 194 L C -1.006 175.819 176.870 -0.075 0.000 0.996 194 L CA -0.587 54.319 54.840 0.109 0.000 0.822 194 L CB 1.662 43.763 42.059 0.070 0.000 1.256 194 L HN -0.006 nan 8.230 nan 0.000 0.413 195 A N 3.618 126.209 122.820 -0.382 0.000 2.483 195 A HA 1.064 5.383 4.320 -0.000 0.000 0.286 195 A C -1.361 176.001 177.584 -0.370 0.000 1.207 195 A CA -0.117 51.587 52.037 -0.554 0.000 0.764 195 A CB 1.577 19.814 19.000 -1.271 0.000 1.341 195 A HN 1.290 nan 8.150 nan 0.000 0.428 196 A N -0.598 121.916 122.820 -0.510 0.000 2.572 196 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 196 A C -0.294 176.894 177.584 -0.660 0.000 1.072 196 A CA 0.162 51.958 52.037 -0.401 0.000 0.691 196 A CB 1.055 19.929 19.000 -0.210 0.000 1.291 196 A HN 1.978 nan 8.150 nan 0.000 0.404 197 T N -0.954 113.366 114.554 -0.390 0.000 2.940 197 T HA 0.825 5.174 4.350 -0.000 0.000 0.288 197 T C -0.433 174.239 174.700 -0.046 0.000 1.033 197 T CA -0.542 61.415 62.100 -0.238 0.000 1.033 197 T CB 0.994 69.839 68.868 -0.038 0.000 1.079 197 T HN 0.567 nan 8.240 nan 0.000 0.496 198 I N 1.973 122.627 120.570 0.140 0.000 2.569 198 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 198 I C 0.664 177.030 176.117 0.416 0.000 1.088 198 I CA -1.038 60.404 61.300 0.236 0.000 1.047 198 I CB 2.670 40.827 38.000 0.261 0.000 1.237 198 I HN 0.972 nan 8.210 nan 0.000 0.421 199 T N 2.056 116.804 114.554 0.324 0.000 2.849 199 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 199 T C -1.677 173.096 174.700 0.122 0.000 1.004 199 T CA -1.448 60.806 62.100 0.256 0.000 1.021 199 T CB 1.346 70.310 68.868 0.160 0.000 1.013 199 T HN 0.399 nan 8.240 nan 0.000 0.527 200 P HA -0.147 nan 4.420 nan 0.000 0.217 200 P C 1.683 178.832 177.300 -0.252 0.000 1.151 200 P CA 1.090 63.895 63.100 -0.492 0.000 0.828 200 P CB 0.022 31.287 31.700 -0.727 0.000 0.788 201 Q N 0.410 120.010 119.800 -0.333 0.000 2.119 201 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 201 Q C 1.604 177.555 176.000 -0.082 0.000 0.972 201 Q CA 1.737 57.485 55.803 -0.092 0.000 0.847 201 Q CB -1.650 26.999 28.738 -0.148 0.000 0.903 201 Q HN 0.410 nan 8.270 nan 0.000 0.433 202 H N 0.254 119.333 119.070 0.016 0.000 2.529 202 H HA 0.180 4.736 4.556 -0.000 0.000 0.277 202 H C 1.908 177.245 175.328 0.015 0.000 0.999 202 H CA 0.791 56.860 56.048 0.036 0.000 1.256 202 H CB 0.250 30.018 29.762 0.009 0.000 1.402 202 H HN 0.114 nan 8.280 nan 0.000 0.566 203 L N -0.701 120.561 121.223 0.064 0.000 2.162 203 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 203 L C 1.852 178.655 176.870 -0.112 0.000 1.086 203 L CA 0.817 55.651 54.840 -0.011 0.000 0.778 203 L CB -0.077 41.975 42.059 -0.013 0.000 0.928 203 L HN 0.319 nan 8.230 nan 0.000 0.446 204 M N -1.579 117.874 119.600 -0.243 0.000 2.388 204 M HA 0.089 4.569 4.480 -0.000 0.000 0.265 204 M C -0.049 175.800 176.300 -0.752 0.000 1.088 204 M CA 1.152 56.105 55.300 -0.578 0.000 1.134 204 M CB 0.342 32.389 32.600 -0.923 0.000 1.384 204 M HN -0.029 nan 8.290 nan 0.000 0.447 205 F N -0.275 119.618 119.950 -0.095 0.000 2.640 205 F HA 0.372 4.899 4.527 -0.000 0.000 0.324 205 F C -0.059 175.815 175.800 0.123 0.000 1.077 205 F CA -1.339 56.554 58.000 -0.178 0.000 0.965 205 F CB 1.364 40.250 39.000 -0.190 0.000 1.351 205 F HN 0.025 nan 8.300 nan 0.000 0.487 206 N N -1.094 117.978 118.700 0.620 0.000 3.038 206 N HA 0.360 5.099 4.740 -0.000 0.000 0.307 206 N C 0.198 175.918 175.510 0.350 0.000 1.441 206 N CA -1.083 52.205 53.050 0.396 0.000 0.772 206 N CB 0.864 39.520 38.487 0.282 0.000 1.651 206 N HN 0.563 nan 8.380 nan 0.000 0.593 207 R N -0.664 119.981 120.500 0.242 0.000 2.152 207 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 207 R C 0.321 176.689 176.300 0.113 0.000 1.117 207 R CA 1.262 57.484 56.100 0.204 0.000 0.981 207 R CB -0.774 29.656 30.300 0.217 0.000 0.870 207 R HN 0.430 nan 8.270 nan 0.000 0.451 208 N N 1.138 119.861 118.700 0.039 0.000 2.149 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 208 N C 1.290 176.738 175.510 -0.104 0.000 1.019 208 N CA 1.485 54.490 53.050 -0.075 0.000 0.857 208 N CB -0.384 38.001 38.487 -0.171 0.000 0.997 208 N HN 0.529 nan 8.380 nan 0.000 0.426 209 H N -0.819 118.271 119.070 0.033 0.000 2.457 209 H HA 0.060 4.615 4.556 -0.000 0.000 0.294 209 H C 1.900 177.170 175.328 -0.095 0.000 1.064 209 H CA 1.019 57.036 56.048 -0.051 0.000 1.330 209 H CB 0.029 29.718 29.762 -0.122 0.000 1.395 209 H HN 0.196 nan 8.280 nan 0.000 0.541 210 M N -0.237 119.408 119.600 0.075 0.000 2.447 210 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 210 M C 0.496 176.817 176.300 0.036 0.000 1.095 210 M CA 1.295 56.624 55.300 0.050 0.000 1.125 210 M CB 0.531 33.195 32.600 0.106 0.000 1.389 210 M HN 0.263 nan 8.290 nan 0.000 0.459 211 L N -1.240 120.000 121.223 0.029 0.000 2.948 211 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 211 L C -0.042 176.824 176.870 -0.006 0.000 1.136 211 L CA -0.443 54.408 54.840 0.018 0.000 0.959 211 L CB 1.268 43.350 42.059 0.038 0.000 1.370 211 L HN -0.174 nan 8.230 nan 0.000 0.552 212 V N 1.342 121.243 119.914 -0.023 0.000 2.461 212 V HA 0.477 4.596 4.120 -0.000 0.000 0.275 212 V C 1.219 177.297 176.094 -0.026 0.000 1.047 212 V CA 0.691 62.971 62.300 -0.033 0.000 0.955 212 V CB 0.621 32.410 31.823 -0.057 0.000 0.988 212 V HN 0.549 nan 8.190 nan 0.000 0.471 213 G N 3.492 112.280 108.800 -0.019 0.000 2.176 213 G HA2 0.112 4.072 3.960 -0.000 0.000 0.253 213 G HA3 0.112 4.072 3.960 -0.000 0.000 0.253 213 G C 0.570 175.463 174.900 -0.012 0.000 0.979 213 G CA -0.151 44.941 45.100 -0.015 0.000 0.641 213 G HN 2.063 nan 8.290 nan 0.000 0.530 214 G N -2.538 106.254 108.800 -0.012 0.000 2.345 214 G HA2 0.489 4.449 3.960 -0.000 0.000 0.310 214 G HA3 0.489 4.449 3.960 -0.000 0.000 0.310 214 G C -0.889 174.003 174.900 -0.014 0.000 1.476 214 G CA 0.255 45.347 45.100 -0.013 0.000 0.978 214 G HN 1.627 nan 8.290 nan 0.000 0.656 215 V N 0.801 120.703 119.914 -0.020 0.000 2.432 215 V HA 0.734 4.854 4.120 -0.000 0.000 0.275 215 V C 0.286 176.361 176.094 -0.032 0.000 1.043 215 V CA -0.656 61.628 62.300 -0.027 0.000 0.925 215 V CB 0.827 32.623 31.823 -0.046 0.000 0.985 215 V HN 0.655 nan 8.190 nan 0.000 0.466 216 R N 8.035 128.522 120.500 -0.020 0.000 2.332 216 R HA 0.346 4.686 4.340 -0.000 0.000 0.306 216 R C -1.878 174.409 176.300 -0.023 0.000 1.117 216 R CA -1.643 54.448 56.100 -0.015 0.000 1.108 216 R CB 1.242 31.537 30.300 -0.009 0.000 1.126 216 R HN 0.617 nan 8.270 nan 0.000 0.548 217 P HA -0.167 nan 4.420 nan 0.000 0.222 217 P C 0.478 177.706 177.300 -0.120 0.000 1.147 217 P CA 1.151 64.167 63.100 -0.139 0.000 0.790 217 P CB 0.242 31.783 31.700 -0.265 0.000 0.780 218 H N -0.623 118.491 119.070 0.074 0.000 2.546 218 H HA 0.124 4.680 4.556 -0.000 0.000 0.277 218 H C 1.782 177.175 175.328 0.108 0.000 1.004 218 H CA 0.700 56.806 56.048 0.098 0.000 1.231 218 H CB -0.186 29.626 29.762 0.083 0.000 1.382 218 H HN 0.244 nan 8.280 nan 0.000 0.580 219 L N -0.033 121.275 121.223 0.142 0.000 2.607 219 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 219 L C 0.204 177.139 176.870 0.108 0.000 1.123 219 L CA -0.248 54.651 54.840 0.098 0.000 0.890 219 L CB 0.048 42.102 42.059 -0.008 0.000 1.103 219 L HN 0.090 nan 8.230 nan 0.000 0.468 220 Y N 2.095 122.392 120.300 -0.005 0.000 2.393 220 Y HA 0.363 4.913 4.550 -0.000 0.000 0.338 220 Y C 0.124 176.019 175.900 -0.009 0.000 1.029 220 Y CA -1.388 56.700 58.100 -0.019 0.000 1.239 220 Y CB 0.435 38.864 38.460 -0.052 0.000 1.170 220 Y HN 0.200 nan 8.280 nan 0.000 0.515 221 C N 5.545 124.524 119.300 -0.535 0.000 3.311 221 C HA 0.751 5.211 4.460 -0.000 0.000 0.325 221 C C -1.554 173.176 174.990 -0.432 0.000 1.352 221 C CA -1.645 57.120 59.018 -0.422 0.000 1.308 221 C CB 0.770 28.408 27.740 -0.171 0.000 1.619 221 C HN 0.840 nan 8.230 nan 0.000 0.469 222 L N 1.578 122.634 121.223 -0.279 0.000 2.329 222 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 222 L C -2.342 174.367 176.870 -0.269 0.000 1.014 222 L CA -1.732 52.999 54.840 -0.181 0.000 0.814 222 L CB 1.893 43.922 42.059 -0.049 0.000 1.257 222 L HN 0.482 nan 8.230 nan 0.000 0.424 223 P HA 0.151 nan 4.420 nan 0.000 0.271 223 P C -0.203 177.032 177.300 -0.108 0.000 1.218 223 P CA -0.327 62.624 63.100 -0.247 0.000 0.780 223 P CB 0.811 32.308 31.700 -0.339 0.000 0.901 224 I N 2.518 123.011 120.570 -0.130 0.000 2.813 224 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 224 I C 0.253 176.437 176.117 0.112 0.000 1.196 224 I CA -0.166 61.086 61.300 -0.081 0.000 1.421 224 I CB 0.258 38.093 38.000 -0.275 0.000 1.365 224 I HN 0.179 nan 8.210 nan 0.000 0.591 225 L N 7.795 129.134 121.223 0.193 0.000 2.559 225 L HA -0.020 4.319 4.340 -0.000 0.000 0.282 225 L C 0.361 177.449 176.870 0.363 0.000 1.232 225 L CA 0.459 55.470 54.840 0.284 0.000 0.885 225 L CB -0.169 42.024 42.059 0.223 0.000 1.131 225 L HN 0.585 nan 8.230 nan 0.000 0.498 226 K N 2.915 123.508 120.400 0.322 0.000 2.393 226 K HA 0.442 4.762 4.320 -0.000 0.000 0.241 226 K C -0.307 176.454 176.600 0.268 0.000 1.055 226 K CA -0.900 55.576 56.287 0.316 0.000 0.951 226 K CB 0.798 33.387 32.500 0.148 0.000 1.285 226 K HN 0.503 nan 8.250 nan 0.000 0.500 227 R N 0.099 120.756 120.500 0.262 0.000 2.738 227 R HA 0.037 4.377 4.340 -0.000 0.000 0.268 227 R C 0.864 177.254 176.300 0.150 0.000 1.062 227 R CA -0.029 56.164 56.100 0.155 0.000 1.158 227 R CB -0.037 30.301 30.300 0.062 0.000 1.046 227 R HN 0.559 nan 8.270 nan 0.000 0.493 228 N N 1.099 119.845 118.700 0.076 0.000 2.132 228 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 228 N C 1.643 177.157 175.510 0.007 0.000 1.015 228 N CA 2.121 55.208 53.050 0.061 0.000 0.864 228 N CB -0.332 38.176 38.487 0.036 0.000 1.006 228 N HN 0.748 nan 8.380 nan 0.000 0.430 229 I N -2.295 118.225 120.570 -0.083 0.000 2.361 229 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 229 I C 1.779 177.766 176.117 -0.218 0.000 1.133 229 I CA 1.541 62.732 61.300 -0.182 0.000 1.413 229 I CB -0.590 37.247 38.000 -0.272 0.000 1.073 229 I HN 0.183 nan 8.210 nan 0.000 0.424 230 H N 0.759 119.841 119.070 0.020 0.000 2.343 230 H HA -0.089 4.467 4.556 -0.000 0.000 0.303 230 H C 2.122 177.461 175.328 0.018 0.000 1.068 230 H CA 1.819 57.877 56.048 0.016 0.000 1.359 230 H CB -0.417 29.366 29.762 0.034 0.000 1.402 230 H HN 0.566 nan 8.280 nan 0.000 0.515 231 Q N 0.762 120.656 119.800 0.156 0.000 2.077 231 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 231 Q C 2.000 178.024 176.000 0.039 0.000 0.989 231 Q CA 1.489 57.355 55.803 0.106 0.000 0.853 231 Q CB 0.236 29.049 28.738 0.125 0.000 0.907 231 Q HN 0.350 nan 8.270 nan 0.000 0.418 232 Q N -0.252 119.558 119.800 0.015 0.000 2.124 232 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 232 Q C 1.978 177.958 176.000 -0.032 0.000 0.977 232 Q CA 1.436 57.229 55.803 -0.017 0.000 0.850 232 Q CB -0.504 28.219 28.738 -0.025 0.000 0.901 232 Q HN 0.506 nan 8.270 nan 0.000 0.429 233 A N 0.807 123.611 122.820 -0.027 0.000 1.933 233 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 233 A C 2.260 179.818 177.584 -0.044 0.000 1.175 233 A CA 1.093 53.109 52.037 -0.035 0.000 0.628 233 A CB -0.670 18.318 19.000 -0.020 0.000 0.814 233 A HN 0.320 nan 8.150 nan 0.000 0.444 234 L N -1.222 119.986 121.223 -0.026 0.000 2.056 234 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 234 L C 2.850 179.675 176.870 -0.075 0.000 1.078 234 L CA 1.482 56.298 54.840 -0.039 0.000 0.749 234 L CB -0.526 41.531 42.059 -0.003 0.000 0.901 234 L HN 0.332 nan 8.230 nan 0.000 0.433 235 R N 0.194 120.645 120.500 -0.082 0.000 2.081 235 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 235 R C 2.205 178.412 176.300 -0.155 0.000 1.131 235 R CA 1.543 57.558 56.100 -0.142 0.000 0.960 235 R CB -0.294 29.939 30.300 -0.112 0.000 0.856 235 R HN 0.443 nan 8.270 nan 0.000 0.436 236 E N 0.503 120.643 120.200 -0.101 0.000 2.106 236 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 236 E C 1.921 178.470 176.600 -0.084 0.000 0.984 236 E CA 0.848 57.198 56.400 -0.083 0.000 0.806 236 E CB -0.080 29.583 29.700 -0.061 0.000 0.750 236 E HN 0.110 nan 8.360 nan 0.000 0.458 237 L N 1.003 122.172 121.223 -0.089 0.000 2.017 237 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 237 L C 2.445 179.298 176.870 -0.029 0.000 1.073 237 L CA 1.541 56.335 54.840 -0.077 0.000 0.745 237 L CB -0.515 41.485 42.059 -0.098 0.000 0.894 237 L HN 0.127 nan 8.230 nan 0.000 0.432 238 V N -2.364 117.493 119.914 -0.095 0.000 2.427 238 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 238 V C 2.424 178.436 176.094 -0.136 0.000 1.051 238 V CA 1.419 63.643 62.300 -0.126 0.000 1.048 238 V CB -1.819 29.738 31.823 -0.443 0.000 0.666 238 V HN 0.422 nan 8.190 nan 0.000 0.456 239 A N 1.426 124.122 122.820 -0.207 0.000 2.119 239 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 239 A C 2.487 180.108 177.584 0.062 0.000 1.153 239 A CA 1.724 53.717 52.037 -0.073 0.000 0.692 239 A CB -0.801 18.134 19.000 -0.108 0.000 0.799 239 A HN 0.945 nan 8.150 nan 0.000 0.458 240 S N -1.592 114.101 115.700 -0.012 0.000 2.481 240 S HA 0.270 4.740 4.470 -0.000 0.000 0.231 240 S C 1.603 176.074 174.600 -0.214 0.000 0.996 240 S CA 1.304 59.486 58.200 -0.029 0.000 0.942 240 S CB -0.477 62.721 63.200 -0.002 0.000 0.768 240 S HN 1.874 nan 8.310 nan 0.000 0.520 241 G N 0.395 108.954 108.800 -0.401 0.000 2.176 241 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 241 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 241 G C -0.058 174.748 174.900 -0.156 0.000 0.979 241 G CA -0.037 44.626 45.100 -0.729 0.000 0.641 241 G HN 0.694 nan 8.290 nan 0.000 0.530 242 F N 2.664 122.539 119.950 -0.125 0.000 2.604 242 F HA 0.273 4.799 4.527 -0.000 0.000 0.393 242 F C 1.264 177.069 175.800 0.009 0.000 1.043 242 F CA 0.473 58.446 58.000 -0.045 0.000 1.227 242 F CB 0.628 39.607 39.000 -0.034 0.000 1.016 242 F HN 0.222 nan 8.300 nan 0.000 0.556 243 N N 4.772 123.068 118.700 -0.673 0.000 2.230 243 N HA 0.040 4.780 4.740 -0.000 0.000 0.202 243 N C 0.285 175.537 175.510 -0.428 0.000 1.119 243 N CA 0.206 53.026 53.050 -0.384 0.000 0.851 243 N CB -0.091 38.265 38.487 -0.218 0.000 0.990 243 N HN 0.715 nan 8.380 nan 0.000 0.497 244 R N 0.014 119.988 120.500 -0.877 0.000 2.633 244 R HA 0.302 4.642 4.340 -0.000 0.000 0.348 244 R C -0.812 175.388 176.300 -0.166 0.000 1.100 244 R CA -0.186 55.673 56.100 -0.402 0.000 1.068 244 R CB 0.958 31.040 30.300 -0.364 0.000 1.351 244 R HN 0.037 nan 8.270 nan 0.000 0.575 245 V N 1.408 121.306 119.914 -0.026 0.000 2.628 245 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 245 V C -1.364 174.733 176.094 0.005 0.000 1.045 245 V CA -0.711 61.561 62.300 -0.046 0.000 0.905 245 V CB 1.470 33.445 31.823 0.253 0.000 0.997 245 V HN 0.241 nan 8.190 nan 0.000 0.436 246 F N 3.343 123.194 119.950 -0.164 0.000 2.711 246 F HA 0.565 5.092 4.527 -0.000 0.000 0.313 246 F C -0.938 174.327 175.800 -0.891 0.000 1.141 246 F CA -1.374 56.230 58.000 -0.660 0.000 0.941 246 F CB 1.432 40.160 39.000 -0.452 0.000 1.349 246 F HN 0.489 nan 8.300 nan 0.000 0.464 247 L N 1.859 122.489 121.223 -0.989 0.000 2.534 247 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 247 L C -0.012 176.906 176.870 0.081 0.000 1.178 247 L CA 0.450 54.913 54.840 -0.628 0.000 0.907 247 L CB 0.077 41.846 42.059 -0.482 0.000 1.164 247 L HN 0.982 nan 8.230 nan 0.000 0.482 248 G N 1.896 110.797 108.800 0.169 0.000 2.704 248 G HA2 0.292 4.252 3.960 -0.000 0.000 0.280 248 G HA3 0.292 4.252 3.960 -0.000 0.000 0.280 248 G C 0.516 175.550 174.900 0.223 0.000 1.499 248 G CA 0.250 45.490 45.100 0.234 0.000 1.146 248 G HN 0.719 nan 8.290 nan 0.000 0.558 249 T N -0.423 114.230 114.554 0.165 0.000 2.904 249 T HA -0.029 4.320 4.350 -0.000 0.000 0.267 249 T C 1.185 175.916 174.700 0.051 0.000 1.059 249 T CA 1.212 63.389 62.100 0.129 0.000 1.137 249 T CB -0.170 68.723 68.868 0.041 0.000 0.879 249 T HN 0.627 nan 8.240 nan 0.000 0.467 250 D N 1.036 121.464 120.400 0.047 0.000 2.751 250 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 250 D C -0.163 176.253 176.300 0.193 0.000 1.149 250 D CA 0.700 54.749 54.000 0.082 0.000 0.682 250 D CB -1.749 39.001 40.800 -0.083 0.000 1.068 250 D HN 0.580 nan 8.370 nan 0.000 0.429 251 S N -0.392 115.409 115.700 0.169 0.000 2.544 251 S HA 0.441 4.911 4.470 -0.000 0.000 0.290 251 S C 0.160 174.945 174.600 0.309 0.000 1.276 251 S CA 0.428 58.736 58.200 0.181 0.000 1.075 251 S CB 0.402 63.686 63.200 0.139 0.000 0.849 251 S HN 0.652 nan 8.310 nan 0.000 0.494 252 A N 7.266 130.232 122.820 0.244 0.000 3.127 252 A HA 0.517 4.837 4.320 -0.000 0.000 0.319 252 A C -2.876 174.697 177.584 -0.018 0.000 1.104 252 A CA -1.250 50.846 52.037 0.098 0.000 0.802 252 A CB 0.886 19.895 19.000 0.014 0.000 1.193 252 A HN 0.641 nan 8.150 nan 0.000 0.479 253 P HA 0.376 nan 4.420 nan 0.000 0.280 253 P C -0.969 176.064 177.300 -0.446 0.000 1.244 253 P CA 0.414 63.395 63.100 -0.199 0.000 0.784 253 P CB 0.859 32.289 31.700 -0.451 0.000 0.913 254 H N 0.225 119.274 119.070 -0.034 0.000 2.851 254 H HA 0.425 4.981 4.556 -0.000 0.000 0.372 254 H C -0.067 175.230 175.328 -0.052 0.000 1.158 254 H CA -0.748 55.272 56.048 -0.046 0.000 1.159 254 H CB 2.346 32.092 29.762 -0.027 0.000 1.757 254 H HN 0.496 nan 8.280 nan 0.000 0.546 255 A N 1.793 124.636 122.820 0.039 0.000 2.520 255 A HA -0.006 4.314 4.320 -0.000 0.000 0.235 255 A C 1.779 179.382 177.584 0.031 0.000 1.065 255 A CA 0.161 52.209 52.037 0.018 0.000 0.764 255 A CB 0.197 19.209 19.000 0.020 0.000 1.002 255 A HN 0.937 nan 8.150 nan 0.000 0.502 256 R N 0.612 121.177 120.500 0.109 0.000 2.103 256 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 256 R C 1.968 178.336 176.300 0.113 0.000 1.142 256 R CA 2.239 58.437 56.100 0.163 0.000 0.960 256 R CB -0.465 29.931 30.300 0.160 0.000 0.858 256 R HN 1.041 nan 8.270 nan 0.000 0.439 257 H N -0.733 118.374 119.070 0.063 0.000 2.491 257 H HA 0.006 4.562 4.556 -0.000 0.000 0.290 257 H C 1.153 176.492 175.328 0.019 0.000 1.050 257 H CA 0.765 56.835 56.048 0.035 0.000 1.309 257 H CB -0.033 29.745 29.762 0.026 0.000 1.392 257 H HN 0.154 nan 8.280 nan 0.000 0.554 258 R N 0.621 120.834 120.500 -0.478 0.000 2.210 258 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 258 R C 1.921 178.108 176.300 -0.189 0.000 1.010 258 R CA 0.102 55.997 56.100 -0.342 0.000 1.008 258 R CB 0.226 30.322 30.300 -0.342 0.000 0.923 258 R HN 0.269 nan 8.270 nan 0.000 0.469 259 K N 0.997 121.325 120.400 -0.120 0.000 2.098 259 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 259 K C 0.488 176.983 176.600 -0.175 0.000 1.051 259 K CA 0.823 57.025 56.287 -0.142 0.000 0.957 259 K CB 0.224 32.657 32.500 -0.113 0.000 0.738 259 K HN 0.232 nan 8.250 nan 0.000 0.447 260 E N 2.083 122.223 120.200 -0.100 0.000 2.360 260 E HA 0.090 4.440 4.350 -0.000 0.000 0.253 260 E C -0.427 176.153 176.600 -0.034 0.000 1.189 260 E CA -0.342 56.017 56.400 -0.069 0.000 1.252 260 E CB 0.473 30.178 29.700 0.009 0.000 1.408 260 E HN 0.143 nan 8.360 nan 0.000 0.464 261 S N -0.966 114.697 115.700 -0.062 0.000 2.732 261 S HA 0.245 4.715 4.470 -0.000 0.000 0.293 261 S C 1.079 175.641 174.600 -0.062 0.000 1.159 261 S CA -0.402 57.773 58.200 -0.041 0.000 0.847 261 S CB 1.294 64.471 63.200 -0.038 0.000 1.169 261 S HN 0.178 nan 8.310 nan 0.000 0.501 262 S N -1.087 114.584 115.700 -0.047 0.000 2.474 262 S HA 0.011 4.480 4.470 -0.000 0.000 0.235 262 S C 0.772 175.325 174.600 -0.079 0.000 0.997 262 S CA 0.539 58.705 58.200 -0.056 0.000 0.949 262 S CB -0.898 62.279 63.200 -0.038 0.000 0.766 262 S HN 1.098 nan 8.310 nan 0.000 0.517 263 C N 2.340 121.587 119.300 -0.088 0.000 3.362 263 C HA 0.678 5.138 4.460 -0.000 0.000 0.276 263 C C 0.702 175.615 174.990 -0.128 0.000 1.102 263 C CA -0.741 58.212 59.018 -0.109 0.000 1.361 263 C CB -0.508 27.186 27.740 -0.076 0.000 1.822 263 C HN 0.587 nan 8.230 nan 0.000 0.538 264 G N 2.954 111.649 108.800 -0.175 0.000 2.406 264 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 264 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 264 G C 0.340 175.171 174.900 -0.114 0.000 1.271 264 G CA 0.012 45.010 45.100 -0.169 0.000 0.859 264 G HN 0.912 nan 8.290 nan 0.000 0.540 265 C N 1.255 120.443 119.300 -0.186 0.000 2.652 265 C HA 0.530 4.990 4.460 -0.000 0.000 0.412 265 C C 1.298 176.208 174.990 -0.132 0.000 1.294 265 C CA -0.326 58.512 59.018 -0.299 0.000 2.127 265 C CB 0.083 27.295 27.740 -0.881 0.000 2.691 265 C HN 0.904 nan 8.230 nan 0.000 0.615 266 A N 2.320 125.093 122.820 -0.080 0.000 2.366 266 A HA 0.698 5.018 4.320 -0.000 0.000 0.272 266 A C 0.458 178.045 177.584 0.005 0.000 1.135 266 A CA 0.492 52.435 52.037 -0.156 0.000 0.804 266 A CB -0.225 18.573 19.000 -0.336 0.000 1.064 266 A HN 1.898 nan 8.150 nan 0.000 0.499 267 G N 0.141 108.967 108.800 0.044 0.000 2.306 267 G HA2 0.353 4.313 3.960 -0.000 0.000 0.340 267 G HA3 0.353 4.313 3.960 -0.000 0.000 0.340 267 G C -0.970 174.043 174.900 0.188 0.000 1.630 267 G CA -0.493 44.691 45.100 0.140 0.000 0.937 267 G HN 1.109 nan 8.290 nan 0.000 0.693 268 C N 1.606 120.983 119.300 0.128 0.000 2.303 268 C HA 0.591 5.051 4.460 -0.000 0.000 0.326 268 C C 0.289 175.398 174.990 0.197 0.000 1.285 268 C CA -0.577 58.536 59.018 0.158 0.000 1.675 268 C CB 0.457 28.208 27.740 0.018 0.000 2.289 268 C HN 0.666 nan 8.230 nan 0.000 0.512 269 F N 5.561 125.566 119.950 0.091 0.000 2.567 269 F HA 0.264 4.791 4.527 -0.000 0.000 0.352 269 F C 0.982 176.815 175.800 0.055 0.000 1.229 269 F CA -0.886 57.141 58.000 0.045 0.000 1.228 269 F CB -0.208 38.804 39.000 0.019 0.000 1.568 269 F HN 0.722 nan 8.300 nan 0.000 0.634 270 N N 2.713 121.273 118.700 -0.232 0.000 2.205 270 N HA 0.120 4.860 4.740 -0.000 0.000 0.201 270 N C 1.424 176.766 175.510 -0.280 0.000 1.128 270 N CA 0.535 53.427 53.050 -0.263 0.000 0.867 270 N CB -0.347 37.858 38.487 -0.471 0.000 0.996 270 N HN 0.325 nan 8.380 nan 0.000 0.503 271 A N 1.615 124.193 122.820 -0.403 0.000 1.948 271 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 271 A C -0.146 177.376 177.584 -0.104 0.000 1.177 271 A CA 1.319 53.251 52.037 -0.175 0.000 0.636 271 A CB -1.503 17.466 19.000 -0.052 0.000 0.815 271 A HN 0.311 nan 8.150 nan 0.000 0.449 272 P HA -0.071 nan 4.420 nan 0.000 0.220 272 P C 1.105 178.430 177.300 0.041 0.000 1.148 272 P CA 1.983 65.030 63.100 -0.088 0.000 0.803 272 P CB -0.026 31.486 31.700 -0.313 0.000 0.782 273 T N -6.139 108.440 114.554 0.043 0.000 3.058 273 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 273 T C 1.582 176.395 174.700 0.189 0.000 0.974 273 T CA 0.311 62.492 62.100 0.136 0.000 0.893 273 T CB -0.343 68.618 68.868 0.155 0.000 1.138 273 T HN -0.077 nan 8.240 nan 0.000 0.529 274 A N 1.917 124.827 122.820 0.151 0.000 1.877 274 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 274 A C 2.139 179.864 177.584 0.236 0.000 1.186 274 A CA 1.426 53.520 52.037 0.095 0.000 0.620 274 A CB -0.838 18.226 19.000 0.108 0.000 0.822 274 A HN 0.416 nan 8.150 nan 0.000 0.443 275 L N 0.060 121.508 121.223 0.375 0.000 2.017 275 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 275 L C 2.445 179.549 176.870 0.388 0.000 1.073 275 L CA 2.281 57.404 54.840 0.471 0.000 0.745 275 L CB -1.002 41.233 42.059 0.293 0.000 0.894 275 L HN 0.317 nan 8.230 nan 0.000 0.432 276 G N -1.883 107.075 108.800 0.264 0.000 2.432 276 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 276 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 276 G C 1.576 176.592 174.900 0.194 0.000 1.135 276 G CA 0.893 46.131 45.100 0.231 0.000 0.767 276 G HN 0.477 nan 8.290 nan 0.000 0.550 277 S N -0.079 115.726 115.700 0.175 0.000 2.368 277 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 277 S C 2.009 176.675 174.600 0.110 0.000 1.029 277 S CA 0.951 59.216 58.200 0.108 0.000 0.988 277 S CB -0.462 62.809 63.200 0.117 0.000 0.838 277 S HN 0.552 nan 8.310 nan 0.000 0.462 278 Y N 1.737 122.183 120.300 0.244 0.000 2.165 278 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 278 Y C 2.738 178.772 175.900 0.224 0.000 1.155 278 Y CA 0.721 59.027 58.100 0.344 0.000 1.164 278 Y CB -0.485 38.313 38.460 0.563 0.000 0.978 278 Y HN 0.286 nan 8.280 nan 0.000 0.513 279 A N -0.203 122.628 122.820 0.018 0.000 1.908 279 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 279 A C 2.240 179.553 177.584 -0.452 0.000 1.181 279 A CA 2.329 53.857 52.037 -0.848 0.000 0.627 279 A CB -1.282 16.940 19.000 -1.298 0.000 0.818 279 A HN 0.412 nan 8.150 nan 0.000 0.445 280 T N -0.255 114.247 114.554 -0.087 0.000 2.684 280 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 280 T C 1.894 176.625 174.700 0.052 0.000 1.036 280 T CA 1.728 63.900 62.100 0.119 0.000 1.148 280 T CB -0.511 68.453 68.868 0.161 0.000 0.863 280 T HN 0.172 nan 8.240 nan 0.000 0.436 281 V N 0.611 120.549 119.914 0.041 0.000 2.295 281 V HA -0.135 3.984 4.120 -0.000 0.000 0.246 281 V C 2.127 178.189 176.094 -0.053 0.000 1.049 281 V CA 1.698 63.984 62.300 -0.022 0.000 1.024 281 V CB -0.793 31.003 31.823 -0.045 0.000 0.648 281 V HN 0.389 nan 8.190 nan 0.000 0.447 282 F N 0.426 120.325 119.950 -0.084 0.000 2.171 282 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 282 F C 2.522 178.272 175.800 -0.084 0.000 1.090 282 F CA 2.019 59.972 58.000 -0.079 0.000 1.293 282 F CB -0.349 38.606 39.000 -0.075 0.000 1.013 282 F HN 0.201 nan 8.300 nan 0.000 0.486 283 E N 0.478 120.707 120.200 0.049 0.000 2.051 283 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 283 E C 1.961 178.598 176.600 0.063 0.000 0.991 283 E CA 1.551 57.990 56.400 0.066 0.000 0.799 283 E CB -0.116 29.677 29.700 0.155 0.000 0.748 283 E HN 0.487 nan 8.360 nan 0.000 0.449 284 E N -0.463 119.762 120.200 0.042 0.000 2.153 284 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 284 E C 1.607 178.206 176.600 -0.002 0.000 0.988 284 E CA 0.816 57.227 56.400 0.019 0.000 0.811 284 E CB 0.062 29.762 29.700 -0.000 0.000 0.746 284 E HN 0.325 nan 8.360 nan 0.000 0.466 285 M N 0.564 120.150 119.600 -0.024 0.000 2.563 285 M HA 0.047 4.527 4.480 -0.000 0.000 0.231 285 M C -0.132 176.172 176.300 0.007 0.000 1.136 285 M CA 0.250 55.528 55.300 -0.037 0.000 1.026 285 M CB -0.414 32.116 32.600 -0.117 0.000 1.597 285 M HN -0.014 nan 8.290 nan 0.000 0.495 286 N N 1.135 119.853 118.700 0.031 0.000 2.725 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 286 N C 0.125 175.674 175.510 0.066 0.000 1.031 286 N CA 0.936 54.014 53.050 0.045 0.000 0.720 286 N CB -1.257 37.251 38.487 0.034 0.000 0.930 286 N HN 0.532 nan 8.380 nan 0.000 0.543 287 A N -0.637 122.247 122.820 0.107 0.000 2.568 287 A HA 0.361 4.681 4.320 -0.000 0.000 0.287 287 A C 1.484 179.227 177.584 0.266 0.000 0.967 287 A CA -0.424 51.727 52.037 0.190 0.000 1.004 287 A CB 0.229 19.380 19.000 0.252 0.000 1.233 287 A HN 0.219 nan 8.150 nan 0.000 0.513 288 L N 0.232 121.535 121.223 0.134 0.000 2.261 288 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 288 L C 2.961 179.854 176.870 0.038 0.000 1.114 288 L CA 1.530 56.412 54.840 0.070 0.000 0.777 288 L CB -0.139 41.900 42.059 -0.032 0.000 0.910 288 L HN 0.766 nan 8.230 nan 0.000 0.440 289 Q N -0.473 119.290 119.800 -0.063 0.000 2.364 289 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 289 Q C 0.959 176.844 176.000 -0.193 0.000 0.977 289 Q CA 1.490 57.191 55.803 -0.169 0.000 0.885 289 Q CB -0.324 28.248 28.738 -0.276 0.000 0.941 289 Q HN 0.593 nan 8.270 nan 0.000 0.464 290 H N -1.140 118.032 119.070 0.171 0.000 2.652 290 H HA 0.124 4.680 4.556 -0.000 0.000 0.274 290 H C 1.042 176.374 175.328 0.006 0.000 1.021 290 H CA -0.195 55.959 56.048 0.176 0.000 1.187 290 H CB -0.092 29.860 29.762 0.316 0.000 1.505 290 H HN 0.227 nan 8.280 nan 0.000 0.530 291 F N 2.419 122.195 119.950 -0.290 0.000 2.113 291 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 291 F C 2.442 178.036 175.800 -0.344 0.000 1.103 291 F CA 1.622 59.147 58.000 -0.792 0.000 1.248 291 F CB 0.077 38.684 39.000 -0.656 0.000 0.999 291 F HN 0.088 nan 8.300 nan 0.000 0.475 292 E N 0.206 120.251 120.200 -0.257 0.000 2.077 292 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 292 E C 2.255 178.743 176.600 -0.187 0.000 0.989 292 E CA 1.133 57.372 56.400 -0.270 0.000 0.800 292 E CB -0.353 29.304 29.700 -0.071 0.000 0.746 292 E HN 0.461 nan 8.360 nan 0.000 0.452 293 A N 0.617 123.401 122.820 -0.060 0.000 1.902 293 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 293 A C 2.009 179.598 177.584 0.008 0.000 1.181 293 A CA 1.335 53.370 52.037 -0.002 0.000 0.623 293 A CB -0.927 18.119 19.000 0.076 0.000 0.818 293 A HN 0.534 nan 8.150 nan 0.000 0.443 294 F N 0.429 120.294 119.950 -0.142 0.000 2.126 294 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 294 F C 2.309 178.022 175.800 -0.145 0.000 1.096 294 F CA 1.997 59.939 58.000 -0.096 0.000 1.255 294 F CB -0.444 38.492 39.000 -0.106 0.000 0.997 294 F HN 0.291 nan 8.300 nan 0.000 0.479 295 C N -0.732 118.407 119.300 -0.269 0.000 2.485 295 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 295 C C 2.282 177.185 174.990 -0.145 0.000 1.376 295 C CA 1.247 60.079 59.018 -0.310 0.000 1.759 295 C CB -0.862 26.575 27.740 -0.506 0.000 1.970 295 C HN 0.563 nan 8.230 nan 0.000 0.509 296 S N -1.504 114.117 115.700 -0.130 0.000 2.744 296 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 296 S C 0.960 175.527 174.600 -0.056 0.000 1.065 296 S CA 0.047 58.203 58.200 -0.074 0.000 1.191 296 S CB 0.583 63.706 63.200 -0.128 0.000 1.150 296 S HN 0.341 nan 8.310 nan 0.000 0.646 297 V N 1.433 121.301 119.914 -0.076 0.000 3.103 297 V HA 0.134 4.253 4.120 -0.000 0.000 0.229 297 V C 1.501 177.513 176.094 -0.136 0.000 1.304 297 V CA 0.363 62.614 62.300 -0.082 0.000 1.298 297 V CB -0.343 31.449 31.823 -0.052 0.000 1.093 297 V HN 0.231 nan 8.190 nan 0.000 0.489 298 N N 1.884 120.501 118.700 -0.138 0.000 2.120 298 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 298 N C 1.832 177.047 175.510 -0.491 0.000 1.024 298 N CA 1.773 54.732 53.050 -0.151 0.000 0.852 298 N CB -0.614 37.891 38.487 0.030 0.000 1.003 298 N HN 0.500 nan 8.380 nan 0.000 0.424 299 G N 1.788 109.999 108.800 -0.983 0.000 2.433 299 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 299 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 299 G C -0.754 173.360 174.900 -1.310 0.000 1.186 299 G CA 0.530 44.324 45.100 -2.177 0.000 0.779 299 G HN 0.323 nan 8.290 nan 0.000 0.543 300 P HA -0.139 nan 4.420 nan 0.000 0.216 300 P C 2.040 179.208 177.300 -0.220 0.000 1.153 300 P CA 1.308 64.238 63.100 -0.284 0.000 0.858 300 P CB -0.056 31.602 31.700 -0.070 0.000 0.789 301 Q N -1.816 117.859 119.800 -0.209 0.000 2.061 301 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 301 Q C 2.154 178.083 176.000 -0.119 0.000 0.984 301 Q CA 1.408 57.132 55.803 -0.131 0.000 0.846 301 Q CB -0.991 27.689 28.738 -0.097 0.000 0.902 301 Q HN 0.287 nan 8.270 nan 0.000 0.421 302 F N 0.024 119.791 119.950 -0.304 0.000 2.186 302 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 302 F C 1.615 177.253 175.800 -0.271 0.000 1.090 302 F CA 1.170 59.013 58.000 -0.262 0.000 1.307 302 F CB -0.165 38.693 39.000 -0.238 0.000 1.019 302 F HN -0.000 nan 8.300 nan 0.000 0.489 303 Y N 0.226 120.332 120.300 -0.324 0.000 2.546 303 Y HA 0.219 4.769 4.550 -0.000 0.000 0.287 303 Y C 1.821 177.609 175.900 -0.186 0.000 1.158 303 Y CA 0.580 58.527 58.100 -0.254 0.000 1.307 303 Y CB -0.360 37.950 38.460 -0.251 0.000 1.036 303 Y HN 0.153 nan 8.280 nan 0.000 0.532 304 G N 0.888 109.647 108.800 -0.068 0.000 2.225 304 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 304 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 304 G C -0.357 174.533 174.900 -0.016 0.000 1.060 304 G CA 0.114 45.180 45.100 -0.057 0.000 0.833 304 G HN 0.265 nan 8.290 nan 0.000 0.498 305 L N 0.088 121.307 121.223 -0.006 0.000 2.319 305 L HA 0.627 4.967 4.340 -0.000 0.000 0.267 305 L C -1.732 175.132 176.870 -0.010 0.000 1.011 305 L CA -2.633 52.213 54.840 0.010 0.000 0.818 305 L CB 1.954 44.053 42.059 0.067 0.000 1.316 305 L HN -0.070 nan 8.230 nan 0.000 0.432 306 P HA 0.109 nan 4.420 nan 0.000 0.272 306 P C -0.625 176.660 177.300 -0.025 0.000 1.223 306 P CA -0.300 62.784 63.100 -0.027 0.000 0.784 306 P CB 0.772 32.452 31.700 -0.033 0.000 0.923 307 V N 2.969 122.859 119.914 -0.040 0.000 2.686 307 V HA 0.051 4.171 4.120 -0.000 0.000 0.295 307 V C 1.004 177.049 176.094 -0.081 0.000 1.055 307 V CA -0.391 61.877 62.300 -0.053 0.000 1.050 307 V CB -0.171 31.616 31.823 -0.062 0.000 0.984 307 V HN 0.533 nan 8.190 nan 0.000 0.482 308 N N 3.571 122.208 118.700 -0.105 0.000 2.441 308 N HA 0.016 4.756 4.740 -0.000 0.000 0.251 308 N C 0.439 175.814 175.510 -0.225 0.000 1.242 308 N CA 0.008 52.968 53.050 -0.148 0.000 0.898 308 N CB 0.739 39.130 38.487 -0.160 0.000 1.100 308 N HN 0.859 nan 8.380 nan 0.000 0.443 309 D N -2.188 118.088 120.400 -0.206 0.000 2.395 309 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 309 D C 0.360 176.483 176.300 -0.295 0.000 1.110 309 D CA -0.173 53.693 54.000 -0.224 0.000 0.835 309 D CB -0.189 40.556 40.800 -0.092 0.000 0.965 309 D HN 0.453 nan 8.370 nan 0.000 0.505 310 T N -2.745 111.605 114.554 -0.340 0.000 2.937 310 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 310 T C -0.400 173.961 174.700 -0.566 0.000 1.012 310 T CA -0.792 61.147 62.100 -0.268 0.000 0.997 310 T CB 1.250 70.063 68.868 -0.091 0.000 1.136 310 T HN -0.083 nan 8.240 nan 0.000 0.551 311 F N 0.032 119.968 119.950 -0.025 0.000 2.593 311 F HA 0.739 5.266 4.527 -0.000 0.000 0.320 311 F C 0.036 175.818 175.800 -0.030 0.000 1.060 311 F CA -1.342 56.642 58.000 -0.025 0.000 0.940 311 F CB 1.945 40.937 39.000 -0.013 0.000 1.268 311 F HN 0.800 nan 8.300 nan 0.000 0.475 312 I N -1.743 118.914 120.570 0.145 0.000 3.042 312 I HA 0.730 4.900 4.170 -0.000 0.000 0.310 312 I C -1.547 174.634 176.117 0.108 0.000 1.117 312 I CA -0.865 60.483 61.300 0.080 0.000 1.003 312 I CB 2.701 40.697 38.000 -0.007 0.000 1.228 312 I HN 0.521 nan 8.210 nan 0.000 0.443 313 E N 2.881 123.135 120.200 0.089 0.000 2.210 313 E HA 0.603 4.953 4.350 -0.000 0.000 0.266 313 E C -1.614 175.063 176.600 0.128 0.000 0.883 313 E CA -0.765 55.700 56.400 0.109 0.000 0.761 313 E CB 2.912 32.668 29.700 0.093 0.000 1.156 313 E HN 0.401 nan 8.360 nan 0.000 0.412 314 L N 2.159 123.490 121.223 0.180 0.000 2.331 314 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 314 L C -0.478 176.620 176.870 0.379 0.000 1.022 314 L CA -0.967 54.036 54.840 0.270 0.000 0.812 314 L CB 1.610 43.841 42.059 0.286 0.000 1.257 314 L HN 0.332 nan 8.230 nan 0.000 0.435 315 V N -0.149 119.960 119.914 0.326 0.000 2.495 315 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 315 V C 0.044 176.107 176.094 -0.050 0.000 1.031 315 V CA -0.905 61.491 62.300 0.160 0.000 0.871 315 V CB 1.483 33.344 31.823 0.062 0.000 0.988 315 V HN 0.749 nan 8.190 nan 0.000 0.432 316 R N 2.502 122.704 120.500 -0.496 0.000 3.710 316 R HA 0.535 4.875 4.340 -0.000 0.000 0.201 316 R C 0.109 176.122 176.300 -0.477 0.000 1.641 316 R CA 0.851 56.351 56.100 -1.001 0.000 1.390 316 R CB -0.426 29.002 30.300 -1.454 0.000 1.341 316 R HN 1.063 nan 8.270 nan 0.000 0.728 317 E N 2.053 122.078 120.200 -0.292 0.000 2.275 317 E HA 0.205 4.554 4.350 -0.000 0.000 0.270 317 E C -1.143 175.384 176.600 -0.123 0.000 0.882 317 E CA -0.797 55.502 56.400 -0.169 0.000 0.758 317 E CB 1.135 30.777 29.700 -0.097 0.000 1.195 317 E HN 0.572 nan 8.360 nan 0.000 0.419 318 E N 1.471 121.608 120.200 -0.105 0.000 2.384 318 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 318 E C -0.282 176.296 176.600 -0.037 0.000 1.012 318 E CA 0.174 56.531 56.400 -0.072 0.000 0.901 318 E CB 0.714 30.375 29.700 -0.064 0.000 0.967 318 E HN 0.525 nan 8.360 nan 0.000 0.435 319 Q N 1.948 121.737 119.800 -0.019 0.000 2.416 319 Q HA 0.273 4.613 4.340 -0.000 0.000 0.281 319 Q C -0.880 175.122 176.000 0.003 0.000 1.067 319 Q CA -0.937 54.866 55.803 -0.001 0.000 0.809 319 Q CB 2.167 30.914 28.738 0.016 0.000 1.418 319 Q HN 0.407 nan 8.270 nan 0.000 0.411 320 Q N 1.244 121.048 119.800 0.007 0.000 2.257 320 Q HA 0.368 4.707 4.340 -0.000 0.000 0.255 320 Q C -0.383 175.625 176.000 0.014 0.000 0.920 320 Q CA -0.413 55.393 55.803 0.005 0.000 0.927 320 Q CB 2.075 30.816 28.738 0.004 0.000 1.229 320 Q HN 0.388 nan 8.270 nan 0.000 0.433 321 V N 1.875 121.793 119.914 0.005 0.000 2.686 321 V HA 0.178 4.297 4.120 -0.000 0.000 0.295 321 V C 0.605 176.706 176.094 0.011 0.000 1.055 321 V CA -0.485 61.820 62.300 0.009 0.000 1.050 321 V CB 0.970 32.784 31.823 -0.015 0.000 0.984 321 V HN 0.889 nan 8.190 nan 0.000 0.482 322 A N 3.913 126.750 122.820 0.028 0.000 2.555 322 A HA 0.102 4.421 4.320 -0.000 0.000 0.233 322 A C 1.274 178.865 177.584 0.012 0.000 1.060 322 A CA -0.063 51.994 52.037 0.032 0.000 0.759 322 A CB 0.051 19.085 19.000 0.058 0.000 0.995 322 A HN 0.914 nan 8.150 nan 0.000 0.506 323 E N 0.254 120.460 120.200 0.011 0.000 2.152 323 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 323 E C 0.547 177.144 176.600 -0.005 0.000 0.983 323 E CA 1.432 57.830 56.400 -0.004 0.000 0.818 323 E CB -0.139 29.562 29.700 0.002 0.000 0.758 323 E HN 0.832 nan 8.360 nan 0.000 0.467 324 S N -0.869 114.842 115.700 0.018 0.000 2.595 324 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 324 S C -0.802 173.832 174.600 0.056 0.000 1.145 324 S CA -0.947 57.270 58.200 0.028 0.000 0.825 324 S CB 1.216 64.431 63.200 0.024 0.000 1.107 324 S HN 0.027 nan 8.310 nan 0.000 0.461 325 I N 1.292 121.900 120.570 0.065 0.000 2.478 325 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 325 I C 0.313 176.472 176.117 0.070 0.000 1.042 325 I CA -0.902 60.453 61.300 0.092 0.000 1.067 325 I CB 1.818 39.887 38.000 0.114 0.000 1.233 325 I HN 0.991 nan 8.210 nan 0.000 0.431 326 A N 7.440 130.306 122.820 0.078 0.000 2.477 326 A HA 0.595 4.915 4.320 -0.000 0.000 0.246 326 A C -0.298 177.318 177.584 0.054 0.000 1.078 326 A CA 0.146 52.219 52.037 0.060 0.000 0.770 326 A CB 0.257 19.291 19.000 0.058 0.000 1.011 326 A HN 0.692 nan 8.150 nan 0.000 0.494 327 L N 1.319 122.566 121.223 0.039 0.000 2.335 327 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 327 L C 1.706 178.597 176.870 0.036 0.000 1.016 327 L CA -0.714 54.145 54.840 0.032 0.000 0.805 327 L CB 1.044 43.117 42.059 0.024 0.000 1.311 327 L HN 0.854 nan 8.230 nan 0.000 0.456 328 T N -1.039 113.535 114.554 0.033 0.000 2.684 328 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 328 T C 0.025 174.741 174.700 0.028 0.000 1.036 328 T CA 1.247 63.365 62.100 0.030 0.000 1.148 328 T CB -0.153 68.731 68.868 0.028 0.000 0.863 328 T HN 0.493 nan 8.240 nan 0.000 0.436 329 D N 0.793 121.212 120.400 0.033 0.000 2.498 329 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 329 D C -0.217 176.115 176.300 0.053 0.000 1.070 329 D CA -0.315 53.704 54.000 0.032 0.000 0.842 329 D CB 1.857 42.672 40.800 0.025 0.000 1.361 329 D HN 0.020 nan 8.370 nan 0.000 0.484 330 D N -0.124 120.304 120.400 0.048 0.000 3.841 330 D HA -0.206 4.434 4.640 -0.000 0.000 0.276 330 D C -0.900 175.442 176.300 0.069 0.000 2.088 330 D CA 0.894 54.942 54.000 0.080 0.000 1.152 330 D CB -0.247 40.662 40.800 0.182 0.000 0.944 330 D HN 0.412 nan 8.370 nan 0.000 1.144 331 T N -0.924 113.678 114.554 0.079 0.000 2.843 331 T HA 0.578 4.928 4.350 -0.000 0.000 0.302 331 T C -1.546 173.179 174.700 0.042 0.000 1.232 331 T CA -0.520 61.612 62.100 0.053 0.000 1.009 331 T CB 0.788 69.688 68.868 0.053 0.000 1.254 331 T HN 0.418 nan 8.240 nan 0.000 0.504 332 L N 3.452 124.680 121.223 0.008 0.000 2.329 332 L HA 0.778 5.118 4.340 -0.000 0.000 0.279 332 L C -0.994 175.895 176.870 0.031 0.000 1.014 332 L CA -0.519 54.309 54.840 -0.020 0.000 0.814 332 L CB 1.644 43.601 42.059 -0.170 0.000 1.257 332 L HN 0.451 nan 8.230 nan 0.000 0.424 333 V N 7.220 127.150 119.914 0.027 0.000 2.333 333 V HA 0.446 4.566 4.120 -0.000 0.000 0.274 333 V C -1.978 174.136 176.094 0.035 0.000 1.028 333 V CA -1.327 60.926 62.300 -0.078 0.000 0.851 333 V CB 0.989 32.552 31.823 -0.432 0.000 1.000 333 V HN 0.728 nan 8.190 nan 0.000 0.456 334 P HA 0.141 nan 4.420 nan 0.000 0.274 334 P C -0.310 177.032 177.300 0.070 0.000 1.237 334 P CA -0.538 62.626 63.100 0.107 0.000 0.793 334 P CB 0.722 32.411 31.700 -0.018 0.000 0.977 335 F N 3.602 123.515 119.950 -0.062 0.000 2.612 335 F HA -0.012 4.514 4.527 -0.000 0.000 0.389 335 F C 1.224 177.014 175.800 -0.017 0.000 1.055 335 F CA 0.504 58.490 58.000 -0.023 0.000 1.232 335 F CB -0.558 38.419 39.000 -0.038 0.000 1.044 335 F HN 0.279 nan 8.300 nan 0.000 0.560 336 L N 3.921 124.885 121.223 -0.431 0.000 4.089 336 L HA -0.246 4.094 4.340 -0.000 0.000 0.408 336 L C 0.647 177.423 176.870 -0.157 0.000 1.184 336 L CA 0.079 54.707 54.840 -0.353 0.000 0.947 336 L CB -2.416 39.393 42.059 -0.417 0.000 2.066 336 L HN 0.873 nan 8.230 nan 0.000 0.851 337 A N 0.495 123.245 122.820 -0.116 0.000 2.567 337 A HA 0.378 4.698 4.320 -0.000 0.000 0.240 337 A C 1.688 179.236 177.584 -0.060 0.000 1.053 337 A CA 1.302 53.294 52.037 -0.075 0.000 0.755 337 A CB 0.087 19.033 19.000 -0.091 0.000 0.978 337 A HN 1.593 nan 8.150 nan 0.000 0.507 338 G N 1.326 110.104 108.800 -0.037 0.000 2.184 338 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 338 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 338 G C 0.122 175.007 174.900 -0.025 0.000 0.975 338 G CA 0.583 45.668 45.100 -0.024 0.000 0.642 338 G HN 0.844 nan 8.290 nan 0.000 0.536 339 E N 0.649 120.826 120.200 -0.038 0.000 2.318 339 E HA 0.470 4.820 4.350 -0.000 0.000 0.265 339 E C 0.112 176.697 176.600 -0.025 0.000 1.069 339 E CA -0.109 56.270 56.400 -0.035 0.000 0.893 339 E CB 0.840 30.508 29.700 -0.055 0.000 1.076 339 E HN 0.139 nan 8.360 nan 0.000 0.414 340 T N 1.282 115.824 114.554 -0.019 0.000 2.780 340 T HA 0.347 4.697 4.350 -0.000 0.000 0.294 340 T C 0.185 174.875 174.700 -0.017 0.000 0.949 340 T CA -0.600 61.490 62.100 -0.017 0.000 1.074 340 T CB 0.487 69.345 68.868 -0.018 0.000 0.910 340 T HN 0.308 nan 8.240 nan 0.000 0.501 341 V N 2.195 122.103 119.914 -0.010 0.000 2.919 341 V HA 0.625 4.745 4.120 -0.000 0.000 0.316 341 V C 1.126 177.217 176.094 -0.006 0.000 1.077 341 V CA -1.140 61.163 62.300 0.005 0.000 0.977 341 V CB 2.023 33.865 31.823 0.031 0.000 1.039 341 V HN 0.792 nan 8.190 nan 0.000 0.441 342 R N 1.150 121.653 120.500 0.005 0.000 2.100 342 R HA 0.206 4.546 4.340 -0.000 0.000 0.220 342 R C -0.350 175.811 176.300 -0.231 0.000 1.091 342 R CA 0.508 56.539 56.100 -0.115 0.000 0.986 342 R CB 0.249 30.499 30.300 -0.083 0.000 0.888 342 R HN 0.744 nan 8.270 nan 0.000 0.444 343 W N -0.165 121.132 121.300 -0.006 0.000 2.702 343 W HA 0.469 5.129 4.660 -0.000 0.000 0.331 343 W C -0.742 175.790 176.519 0.022 0.000 1.049 343 W CA -0.482 56.864 57.345 0.001 0.000 1.230 343 W CB 2.213 31.666 29.460 -0.012 0.000 1.408 343 W HN -0.163 nan 8.180 nan 0.000 0.492 344 S N 0.613 116.471 115.700 0.264 0.000 2.627 344 S HA 0.560 5.030 4.470 -0.000 0.000 0.283 344 S C -0.958 173.748 174.600 0.178 0.000 1.127 344 S CA -0.866 57.445 58.200 0.184 0.000 0.863 344 S CB 1.595 64.861 63.200 0.109 0.000 1.121 344 S HN 0.133 nan 8.310 nan 0.000 0.479 345 V N 2.481 122.472 119.914 0.129 0.000 2.555 345 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 345 V C 0.752 176.892 176.094 0.076 0.000 1.044 345 V CA -0.087 62.272 62.300 0.097 0.000 1.026 345 V CB 0.807 32.660 31.823 0.051 0.000 0.981 345 V HN 0.743 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.445 120.400 0.075 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.320 56.287 0.055 0.000 0.838 346 K CB 0.000 32.535 32.500 0.059 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543