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 1ycg_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.089 0.000 1.055 2 S CA 0.000 58.267 58.200 0.112 0.000 1.107 2 S CB 0.000 63.252 63.200 0.087 0.000 0.593 3 Q N 2.418 122.293 119.800 0.125 0.000 2.261 3 Q HA 0.525 4.865 4.340 -0.000 0.000 0.252 3 Q C -2.692 173.408 176.000 0.166 0.000 0.915 3 Q CA -1.947 53.921 55.803 0.108 0.000 0.915 3 Q CB 0.943 29.745 28.738 0.106 0.000 1.204 3 Q HN 0.347 nan 8.270 nan 0.000 0.421 4 P HA 0.177 nan 4.420 nan 0.000 0.274 4 P C -0.843 176.627 177.300 0.284 0.000 1.246 4 P CA -0.291 62.885 63.100 0.127 0.000 0.795 4 P CB 0.737 32.400 31.700 -0.063 0.000 1.006 5 V N 1.017 121.214 119.914 0.472 0.000 2.531 5 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 5 V C -0.044 176.365 176.094 0.525 0.000 1.034 5 V CA -0.944 61.622 62.300 0.443 0.000 0.865 5 V CB 1.578 33.626 31.823 0.376 0.000 0.995 5 V HN 0.641 nan 8.190 nan 0.000 0.424 6 A N 4.706 127.812 122.820 0.476 0.000 2.409 6 A HA 0.624 4.944 4.320 -0.000 0.000 0.262 6 A C 0.749 178.510 177.584 0.295 0.000 1.113 6 A CA -0.098 52.180 52.037 0.402 0.000 0.790 6 A CB 0.124 19.316 19.000 0.319 0.000 1.046 6 A HN 0.853 nan 8.150 nan 0.000 0.496 7 I N 0.962 121.672 120.570 0.233 0.000 3.035 7 I HA 0.098 4.268 4.170 -0.000 0.000 0.271 7 I C 1.062 177.198 176.117 0.031 0.000 1.190 7 I CA 1.176 62.621 61.300 0.241 0.000 1.472 7 I CB 0.284 38.432 38.000 0.248 0.000 1.116 7 I HN 0.702 nan 8.210 nan 0.000 0.443 8 T N 0.019 114.548 114.554 -0.041 0.000 2.843 8 T HA 0.107 4.457 4.350 -0.000 0.000 0.337 8 T C -1.915 172.687 174.700 -0.164 0.000 1.754 8 T CA -1.032 61.016 62.100 -0.087 0.000 1.052 8 T CB 0.771 69.588 68.868 -0.085 0.000 1.588 8 T HN 0.223 nan 8.240 nan 0.000 0.493 9 D N 1.490 121.814 120.400 -0.126 0.000 2.583 9 D HA 0.381 5.021 4.640 -0.000 0.000 0.232 9 D C 1.592 177.757 176.300 -0.225 0.000 1.128 9 D CA 1.193 55.106 54.000 -0.145 0.000 0.859 9 D CB -0.240 40.527 40.800 -0.055 0.000 1.169 9 D HN 1.294 nan 8.370 nan 0.000 0.481 10 G N 1.316 109.901 108.800 -0.358 0.000 2.234 10 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 10 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 10 G C 0.078 174.745 174.900 -0.389 0.000 0.987 10 G CA 0.230 45.165 45.100 -0.274 0.000 0.625 10 G HN 0.546 nan 8.290 nan 0.000 0.532 11 I N 1.028 121.282 120.570 -0.527 0.000 2.382 11 I HA 0.655 4.825 4.170 -0.000 0.000 0.286 11 I C -0.577 175.322 176.117 -0.362 0.000 1.002 11 I CA -1.506 59.616 61.300 -0.297 0.000 1.135 11 I CB 1.274 39.207 38.000 -0.113 0.000 1.288 11 I HN 0.085 nan 8.210 nan 0.000 0.448 12 Y N 3.744 124.156 120.300 0.186 0.000 2.485 12 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 12 Y C -0.606 175.454 175.900 0.267 0.000 0.998 12 Y CA -0.964 57.264 58.100 0.214 0.000 1.059 12 Y CB 1.500 40.037 38.460 0.128 0.000 1.234 12 Y HN 0.602 nan 8.280 nan 0.000 0.461 13 W N 4.058 125.519 121.300 0.269 0.000 2.322 13 W HA 0.506 5.166 4.660 -0.000 0.000 0.307 13 W C -0.266 176.239 176.519 -0.023 0.000 1.220 13 W CA -0.972 56.381 57.345 0.013 0.000 1.210 13 W CB 1.115 30.569 29.460 -0.010 0.000 1.223 13 W HN 0.326 nan 8.180 nan 0.000 0.511 14 V N 4.886 124.303 119.914 -0.827 0.000 3.017 14 V HA 0.542 4.662 4.120 -0.000 0.000 0.354 14 V C 0.624 176.123 176.094 -0.992 0.000 1.389 14 V CA 0.091 61.946 62.300 -0.742 0.000 1.163 14 V CB -0.548 31.085 31.823 -0.317 0.000 1.178 14 V HN 0.680 nan 8.190 nan 0.000 0.547 15 G N 0.497 108.238 108.800 -1.765 0.000 2.508 15 G HA2 0.731 4.691 3.960 -0.000 0.000 0.278 15 G HA3 0.731 4.691 3.960 -0.000 0.000 0.278 15 G C -0.190 174.276 174.900 -0.723 0.000 1.389 15 G CA -0.182 44.309 45.100 -1.016 0.000 1.050 15 G HN 1.276 nan 8.290 nan 0.000 0.522 16 A N -1.583 121.117 122.820 -0.199 0.000 2.414 16 A HA 0.645 4.965 4.320 -0.000 0.000 0.306 16 A C -0.873 176.666 177.584 -0.075 0.000 1.054 16 A CA -0.454 51.566 52.037 -0.028 0.000 0.724 16 A CB 1.983 21.025 19.000 0.070 0.000 1.267 16 A HN 0.815 nan 8.150 nan 0.000 0.418 17 V N 2.085 121.988 119.914 -0.019 0.000 2.439 17 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 17 V C -0.483 175.401 176.094 -0.349 0.000 1.039 17 V CA -0.183 61.936 62.300 -0.302 0.000 0.913 17 V CB 1.514 33.084 31.823 -0.422 0.000 0.983 17 V HN 0.879 nan 8.190 nan 0.000 0.460 18 D N 3.777 123.854 120.400 -0.540 0.000 2.479 18 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 18 D C 0.485 176.702 176.300 -0.138 0.000 1.119 18 D CA -0.435 53.433 54.000 -0.220 0.000 0.922 18 D CB 0.471 41.035 40.800 -0.393 0.000 1.014 18 D HN 0.505 nan 8.370 nan 0.000 0.510 19 W N 1.928 123.268 121.300 0.067 0.000 2.363 19 W HA -0.074 4.586 4.660 -0.000 0.000 0.296 19 W C 1.738 178.278 176.519 0.035 0.000 1.212 19 W CA 0.254 57.619 57.345 0.033 0.000 1.260 19 W CB -0.084 29.408 29.460 0.053 0.000 1.131 19 W HN 0.330 nan 8.180 nan 0.000 0.530 20 N N 0.216 119.107 118.700 0.318 0.000 2.422 20 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 20 N C 0.360 175.960 175.510 0.149 0.000 1.080 20 N CA 0.267 53.444 53.050 0.212 0.000 0.893 20 N CB -0.236 38.374 38.487 0.204 0.000 0.973 20 N HN 0.112 nan 8.380 nan 0.000 0.456 21 I N 1.654 122.299 120.570 0.124 0.000 2.710 21 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 21 I C 1.100 177.207 176.117 -0.016 0.000 1.181 21 I CA 0.329 61.675 61.300 0.077 0.000 1.430 21 I CB 0.638 38.640 38.000 0.004 0.000 1.367 21 I HN -0.121 nan 8.210 nan 0.000 0.577 22 R N 5.391 125.877 120.500 -0.023 0.000 2.469 22 R HA 0.214 4.554 4.340 -0.000 0.000 0.250 22 R C -1.139 174.840 176.300 -0.535 0.000 0.909 22 R CA 0.109 56.072 56.100 -0.229 0.000 1.050 22 R CB 0.340 30.525 30.300 -0.191 0.000 1.256 22 R HN 0.554 nan 8.270 nan 0.000 0.550 23 Y N -0.482 119.863 120.300 0.075 0.000 2.354 23 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 23 Y C -0.599 175.414 175.900 0.188 0.000 1.011 23 Y CA -1.004 57.158 58.100 0.103 0.000 1.099 23 Y CB 1.717 40.231 38.460 0.090 0.000 1.179 23 Y HN -0.186 nan 8.280 nan 0.000 0.442 24 F N 2.181 122.162 119.950 0.052 0.000 2.483 24 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 24 F C 0.413 176.212 175.800 -0.003 0.000 1.064 24 F CA -0.710 57.203 58.000 -0.146 0.000 0.986 24 F CB 0.898 39.570 39.000 -0.547 0.000 1.218 24 F HN 0.750 nan 8.300 nan 0.000 0.484 25 H N 2.084 120.925 119.070 -0.382 0.000 2.756 25 H HA -0.179 4.377 4.556 -0.000 0.000 0.315 25 H C 0.736 176.034 175.328 -0.050 0.000 1.210 25 H CA 0.159 56.064 56.048 -0.238 0.000 1.150 25 H CB -1.304 28.389 29.762 -0.115 0.000 1.463 25 H HN 1.075 nan 8.280 nan 0.000 0.427 26 G N -0.416 108.439 108.800 0.093 0.000 2.591 26 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.298 26 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.298 26 G C -1.433 173.535 174.900 0.113 0.000 1.195 26 G CA 0.385 45.539 45.100 0.090 0.000 0.989 26 G HN 0.376 nan 8.290 nan 0.000 0.551 27 P HA 0.257 nan 4.420 nan 0.000 0.226 27 P C 2.219 179.582 177.300 0.105 0.000 1.161 27 P CA 2.415 65.494 63.100 -0.035 0.000 0.804 27 P CB -0.265 31.370 31.700 -0.109 0.000 0.829 28 A N -0.250 122.654 122.820 0.140 0.000 1.906 28 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 28 A C 0.909 178.648 177.584 0.257 0.000 1.282 28 A CA 1.642 53.790 52.037 0.185 0.000 0.675 28 A CB -1.655 17.480 19.000 0.226 0.000 0.838 28 A HN 0.282 nan 8.150 nan 0.000 0.469 29 F N 0.124 120.163 119.950 0.149 0.000 2.467 29 F HA 0.497 5.024 4.527 -0.000 0.000 0.336 29 F C 0.411 176.230 175.800 0.032 0.000 1.123 29 F CA -0.334 57.701 58.000 0.059 0.000 0.964 29 F CB 1.667 40.657 39.000 -0.016 0.000 1.136 29 F HN 0.162 nan 8.300 nan 0.000 0.447 30 S N 2.877 118.376 115.700 -0.334 0.000 2.457 30 S HA 0.459 4.929 4.470 -0.000 0.000 0.289 30 S C -0.331 173.952 174.600 -0.529 0.000 1.163 30 S CA -0.366 57.578 58.200 -0.426 0.000 1.078 30 S CB 0.927 63.865 63.200 -0.436 0.000 0.987 30 S HN 0.733 nan 8.310 nan 0.000 0.482 31 T N 1.458 115.798 114.554 -0.356 0.000 3.149 31 T HA 0.334 4.684 4.350 -0.000 0.000 0.373 31 T C 0.641 175.214 174.700 -0.212 0.000 1.364 31 T CA -0.764 61.204 62.100 -0.220 0.000 1.110 31 T CB -0.090 68.667 68.868 -0.186 0.000 1.127 31 T HN 0.714 nan 8.240 nan 0.000 0.576 32 H N 2.733 121.729 119.070 -0.123 0.000 2.460 32 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 32 H C 1.292 176.592 175.328 -0.047 0.000 1.103 32 H CA 1.124 57.113 56.048 -0.098 0.000 1.292 32 H CB 0.180 29.902 29.762 -0.066 0.000 1.376 32 H HN 0.570 nan 8.280 nan 0.000 0.531 33 R N 0.089 120.627 120.500 0.063 0.000 2.700 33 R HA 0.332 4.672 4.340 -0.000 0.000 0.399 33 R C 0.734 177.026 176.300 -0.014 0.000 1.115 33 R CA 0.301 56.432 56.100 0.053 0.000 1.058 33 R CB 1.150 31.487 30.300 0.061 0.000 1.389 33 R HN 0.315 nan 8.270 nan 0.000 0.582 34 G N 0.531 109.293 108.800 -0.063 0.000 2.601 34 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 34 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 34 G C -0.139 174.597 174.900 -0.273 0.000 1.294 34 G CA 0.126 45.133 45.100 -0.155 0.000 0.912 34 G HN 0.313 nan 8.290 nan 0.000 0.574 35 T N -2.222 112.082 114.554 -0.416 0.000 2.661 35 T HA 0.811 5.161 4.350 -0.000 0.000 0.305 35 T C -0.323 173.997 174.700 -0.633 0.000 1.441 35 T CA 1.276 63.093 62.100 -0.472 0.000 0.999 35 T CB 1.167 69.700 68.868 -0.559 0.000 1.650 35 T HN 2.400 nan 8.240 nan 0.000 0.489 36 T N 0.032 114.242 114.554 -0.573 0.000 2.896 36 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 36 T C -1.928 172.456 174.700 -0.527 0.000 1.108 36 T CA -0.590 61.173 62.100 -0.562 0.000 1.004 36 T CB 1.387 70.087 68.868 -0.281 0.000 1.159 36 T HN 0.470 nan 8.240 nan 0.000 0.499 37 Y N 1.371 121.619 120.300 -0.086 0.000 2.464 37 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 37 Y C 0.127 175.994 175.900 -0.056 0.000 0.969 37 Y CA -1.450 56.612 58.100 -0.063 0.000 1.270 37 Y CB 0.695 39.084 38.460 -0.117 0.000 1.103 37 Y HN 0.567 nan 8.280 nan 0.000 0.491 38 N N 2.612 121.367 118.700 0.092 0.000 2.444 38 N HA 0.625 5.365 4.740 -0.000 0.000 0.271 38 N C -0.548 174.820 175.510 -0.237 0.000 1.069 38 N CA -0.199 52.843 53.050 -0.014 0.000 0.965 38 N CB 1.655 40.227 38.487 0.141 0.000 1.092 38 N HN 0.649 nan 8.380 nan 0.000 0.476 39 A N 2.246 124.704 122.820 -0.603 0.000 2.414 39 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 39 A C -1.611 175.513 177.584 -0.767 0.000 1.054 39 A CA -0.622 51.146 52.037 -0.449 0.000 0.724 39 A CB 0.989 19.843 19.000 -0.244 0.000 1.267 39 A HN 0.565 nan 8.150 nan 0.000 0.418 40 Y N 0.442 120.749 120.300 0.013 0.000 2.446 40 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 40 Y C -0.369 175.571 175.900 0.066 0.000 0.984 40 Y CA -0.856 57.274 58.100 0.050 0.000 1.058 40 Y CB 2.157 40.663 38.460 0.077 0.000 1.220 40 Y HN 0.584 nan 8.280 nan 0.000 0.455 41 L N 4.590 125.953 121.223 0.233 0.000 2.298 41 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 41 L C -1.236 175.752 176.870 0.197 0.000 1.013 41 L CA -0.390 54.571 54.840 0.203 0.000 0.824 41 L CB 0.458 42.643 42.059 0.210 0.000 1.221 41 L HN 0.544 nan 8.230 nan 0.000 0.418 42 I N 6.028 126.688 120.570 0.150 0.000 2.307 42 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 42 I C -0.397 175.781 176.117 0.101 0.000 1.021 42 I CA -0.715 60.639 61.300 0.091 0.000 1.224 42 I CB 1.573 39.613 38.000 0.067 0.000 1.376 42 I HN 0.250 nan 8.210 nan 0.000 0.470 43 V N 6.646 126.612 119.914 0.086 0.000 2.465 43 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 43 V C -0.104 176.027 176.094 0.063 0.000 1.045 43 V CA 0.346 62.707 62.300 0.101 0.000 0.938 43 V CB 1.519 33.436 31.823 0.155 0.000 0.986 43 V HN 0.753 nan 8.190 nan 0.000 0.467 44 D N 1.742 122.183 120.400 0.068 0.000 2.992 44 D HA 0.135 4.775 4.640 -0.000 0.000 0.349 44 D C 0.285 176.618 176.300 0.054 0.000 1.393 44 D CA -0.433 53.598 54.000 0.052 0.000 0.887 44 D CB 1.423 42.254 40.800 0.052 0.000 1.447 44 D HN 0.402 nan 8.370 nan 0.000 0.524 45 D N 0.157 120.586 120.400 0.047 0.000 2.190 45 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 45 D C 0.086 176.415 176.300 0.047 0.000 0.992 45 D CA 1.465 55.490 54.000 0.041 0.000 0.854 45 D CB 0.274 41.097 40.800 0.038 0.000 0.936 45 D HN 0.111 nan 8.370 nan 0.000 0.462 46 K N 0.135 120.578 120.400 0.072 0.000 2.397 46 K HA 0.325 4.645 4.320 -0.000 0.000 0.253 46 K C -0.431 176.237 176.600 0.114 0.000 0.932 46 K CA -0.467 55.868 56.287 0.080 0.000 0.795 46 K CB 2.378 34.959 32.500 0.135 0.000 1.159 46 K HN -0.074 nan 8.250 nan 0.000 0.424 47 T N -0.976 113.633 114.554 0.091 0.000 2.867 47 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 47 T C -0.291 174.507 174.700 0.164 0.000 1.000 47 T CA -0.869 61.303 62.100 0.119 0.000 1.042 47 T CB 1.680 70.605 68.868 0.095 0.000 0.973 47 T HN 0.541 nan 8.240 nan 0.000 0.465 48 A N 2.654 125.592 122.820 0.196 0.000 2.365 48 A HA 0.757 5.077 4.320 -0.000 0.000 0.318 48 A C -1.005 176.694 177.584 0.191 0.000 1.091 48 A CA -0.950 51.233 52.037 0.244 0.000 0.763 48 A CB 1.425 20.600 19.000 0.292 0.000 1.248 48 A HN 0.947 nan 8.150 nan 0.000 0.442 49 L N 3.033 124.369 121.223 0.188 0.000 2.305 49 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 49 L C -0.829 176.151 176.870 0.184 0.000 1.013 49 L CA -0.268 54.665 54.840 0.156 0.000 0.819 49 L CB 1.690 43.815 42.059 0.109 0.000 1.227 49 L HN 0.427 nan 8.230 nan 0.000 0.417 50 V N 4.592 124.625 119.914 0.197 0.000 2.348 50 V HA 0.478 4.598 4.120 -0.000 0.000 0.270 50 V C -0.491 175.718 176.094 0.192 0.000 1.037 50 V CA -0.735 61.698 62.300 0.222 0.000 0.872 50 V CB 0.152 32.132 31.823 0.262 0.000 1.002 50 V HN 0.907 nan 8.190 nan 0.000 0.464 51 D N 2.047 122.548 120.400 0.168 0.000 10.873 51 D HA -0.149 4.491 4.640 -0.000 0.000 0.355 51 D C 0.515 176.879 176.300 0.106 0.000 3.125 51 D CA 1.255 55.339 54.000 0.140 0.000 2.637 51 D CB 0.138 41.016 40.800 0.131 0.000 1.188 51 D HN 0.878 nan 8.370 nan 0.000 0.939 52 T N -2.790 111.830 114.554 0.110 0.000 2.747 52 T HA 0.748 5.098 4.350 -0.000 0.000 0.236 52 T C 0.301 175.035 174.700 0.057 0.000 1.046 52 T CA -0.164 61.974 62.100 0.065 0.000 1.054 52 T CB 1.048 69.957 68.868 0.068 0.000 2.287 52 T HN 0.406 nan 8.240 nan 0.000 0.523 53 V N -0.256 119.677 119.914 0.032 0.000 3.206 53 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 53 V C -1.562 174.505 176.094 -0.045 0.000 1.257 53 V CA -1.240 61.061 62.300 0.003 0.000 1.057 53 V CB 2.131 33.965 31.823 0.018 0.000 1.075 53 V HN 0.833 nan 8.190 nan 0.000 0.443 54 Y N 2.153 122.184 120.300 -0.447 0.000 2.721 54 Y HA 0.052 4.602 4.550 -0.000 0.000 0.329 54 Y C 1.589 177.444 175.900 -0.076 0.000 1.211 54 Y CA 0.410 58.245 58.100 -0.441 0.000 1.512 54 Y CB 0.411 38.233 38.460 -1.063 0.000 1.249 54 Y HN 0.857 nan 8.280 nan 0.000 0.549 55 E N 6.436 126.517 120.200 -0.199 0.000 2.149 55 E HA -0.253 4.097 4.350 -0.000 0.000 0.215 55 E C -0.897 175.543 176.600 -0.266 0.000 1.055 55 E CA 2.553 58.828 56.400 -0.208 0.000 0.870 55 E CB -1.157 28.455 29.700 -0.147 0.000 0.764 55 E HN 0.663 nan 8.360 nan 0.000 0.463 56 P HA -0.118 nan 4.420 nan 0.000 0.226 56 P C 0.459 177.558 177.300 -0.335 0.000 1.146 56 P CA 1.111 63.982 63.100 -0.381 0.000 0.773 56 P CB -0.253 31.166 31.700 -0.467 0.000 0.772 57 F N -1.023 118.832 119.950 -0.158 0.000 2.654 57 F HA 0.183 4.710 4.527 -0.000 0.000 0.303 57 F C 1.886 177.654 175.800 -0.054 0.000 1.099 57 F CA -0.464 57.514 58.000 -0.037 0.000 1.270 57 F CB -0.098 38.946 39.000 0.074 0.000 1.024 57 F HN -0.131 nan 8.300 nan 0.000 0.548 58 K N 0.192 120.619 120.400 0.046 0.000 2.113 58 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 58 K C 1.130 177.727 176.600 -0.005 0.000 1.047 58 K CA 2.116 58.406 56.287 0.005 0.000 0.928 58 K CB -0.328 32.150 32.500 -0.036 0.000 0.716 58 K HN 0.153 nan 8.250 nan 0.000 0.446 59 E N 1.140 121.330 120.200 -0.018 0.000 2.110 59 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 59 E C 2.041 178.640 176.600 -0.003 0.000 0.988 59 E CA 1.173 57.559 56.400 -0.022 0.000 0.804 59 E CB -0.074 29.605 29.700 -0.037 0.000 0.745 59 E HN 0.350 nan 8.360 nan 0.000 0.458 60 E N 0.159 120.381 120.200 0.037 0.000 2.072 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 60 E C 2.045 178.634 176.600 -0.018 0.000 0.985 60 E CA 0.507 56.936 56.400 0.049 0.000 0.801 60 E CB -0.235 29.561 29.700 0.159 0.000 0.750 60 E HN 0.186 nan 8.360 nan 0.000 0.452 61 L N 1.292 122.501 121.223 -0.024 0.000 1.976 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 61 L C 2.252 179.077 176.870 -0.076 0.000 1.071 61 L CA 1.598 56.389 54.840 -0.083 0.000 0.746 61 L CB -0.773 41.250 42.059 -0.059 0.000 0.890 61 L HN 0.057 nan 8.230 nan 0.000 0.432 62 I N -0.203 120.337 120.570 -0.051 0.000 2.208 62 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 62 I C 2.601 178.690 176.117 -0.047 0.000 1.097 62 I CA 1.320 62.591 61.300 -0.048 0.000 1.363 62 I CB -0.795 37.180 38.000 -0.042 0.000 1.051 62 I HN 0.428 nan 8.210 nan 0.000 0.413 63 A N 0.790 123.587 122.820 -0.040 0.000 1.908 63 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 63 A C 2.343 179.898 177.584 -0.048 0.000 1.181 63 A CA 1.647 53.664 52.037 -0.034 0.000 0.627 63 A CB -0.424 18.566 19.000 -0.017 0.000 0.818 63 A HN 0.344 nan 8.150 nan 0.000 0.445 64 K N -0.575 119.783 120.400 -0.069 0.000 2.103 64 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 64 K C 1.896 178.435 176.600 -0.101 0.000 1.052 64 K CA 0.919 57.148 56.287 -0.095 0.000 0.945 64 K CB -0.313 32.094 32.500 -0.155 0.000 0.722 64 K HN 0.467 nan 8.250 nan 0.000 0.443 65 L N 1.214 122.386 121.223 -0.086 0.000 2.017 65 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 65 L C 2.236 179.070 176.870 -0.061 0.000 1.073 65 L CA 1.500 56.300 54.840 -0.066 0.000 0.745 65 L CB -0.352 41.678 42.059 -0.048 0.000 0.894 65 L HN 0.126 nan 8.230 nan 0.000 0.432 66 K N -0.264 120.105 120.400 -0.053 0.000 2.281 66 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 66 K C 1.965 178.533 176.600 -0.052 0.000 1.046 66 K CA 1.079 57.340 56.287 -0.044 0.000 0.938 66 K CB -0.065 32.414 32.500 -0.035 0.000 0.737 66 K HN 0.480 nan 8.250 nan 0.000 0.458 67 Q N -0.072 119.687 119.800 -0.070 0.000 2.435 67 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 67 Q C 1.475 177.403 176.000 -0.120 0.000 0.956 67 Q CA 0.449 56.205 55.803 -0.080 0.000 0.917 67 Q CB 0.222 28.913 28.738 -0.079 0.000 0.997 67 Q HN 0.231 nan 8.270 nan 0.000 0.497 68 I N 0.313 120.798 120.570 -0.142 0.000 2.429 68 I HA 0.010 4.180 4.170 -0.000 0.000 0.247 68 I C 0.507 176.581 176.117 -0.072 0.000 1.099 68 I CA 0.953 62.144 61.300 -0.181 0.000 1.422 68 I CB -0.179 37.711 38.000 -0.183 0.000 1.112 68 I HN -0.060 nan 8.210 nan 0.000 0.430 69 K N 0.887 121.262 120.400 -0.043 0.000 2.587 69 K HA 0.254 4.574 4.320 -0.000 0.000 0.256 69 K C -1.772 174.818 176.600 -0.018 0.000 0.974 69 K CA -0.237 56.040 56.287 -0.016 0.000 0.855 69 K CB 1.126 33.630 32.500 0.007 0.000 1.292 69 K HN -0.154 nan 8.250 nan 0.000 0.444 70 D N 5.752 126.142 120.400 -0.016 0.000 2.472 70 D HA 0.613 5.253 4.640 -0.000 0.000 0.234 70 D C -2.447 173.845 176.300 -0.012 0.000 1.088 70 D CA -0.975 53.016 54.000 -0.017 0.000 0.882 70 D CB 0.856 41.645 40.800 -0.019 0.000 1.037 70 D HN 0.559 nan 8.370 nan 0.000 0.520 71 P HA 0.006 nan 4.420 nan 0.000 0.304 71 P C -1.302 175.992 177.300 -0.011 0.000 1.020 71 P CA -0.601 62.492 63.100 -0.011 0.000 0.987 71 P CB -0.366 31.330 31.700 -0.008 0.000 2.755 72 V N 2.891 122.797 119.914 -0.014 0.000 2.555 72 V HA -0.083 4.037 4.120 -0.000 0.000 0.299 72 V C 1.616 177.705 176.094 -0.008 0.000 1.012 72 V CA 1.209 63.502 62.300 -0.012 0.000 1.180 72 V CB 0.413 32.224 31.823 -0.020 0.000 0.887 72 V HN 0.599 nan 8.190 nan 0.000 0.476 73 K N 5.987 126.388 120.400 0.001 0.000 2.493 73 K HA 0.202 4.522 4.320 -0.000 0.000 0.207 73 K C -0.106 176.496 176.600 0.002 0.000 1.033 73 K CA -0.261 56.026 56.287 0.000 0.000 1.161 73 K CB -0.253 32.249 32.500 0.003 0.000 0.873 73 K HN 0.371 nan 8.250 nan 0.000 0.491 74 L N 2.213 123.442 121.223 0.010 0.000 2.720 74 L HA -0.118 4.222 4.340 -0.000 0.000 0.289 74 L C 0.830 177.691 176.870 -0.016 0.000 1.232 74 L CA 1.047 55.899 54.840 0.020 0.000 0.915 74 L CB -0.100 41.980 42.059 0.036 0.000 1.184 74 L HN 0.381 nan 8.230 nan 0.000 0.491 75 D N 2.197 122.565 120.400 -0.054 0.000 2.262 75 D HA -0.014 4.626 4.640 -0.000 0.000 0.212 75 D C -0.068 176.012 176.300 -0.367 0.000 0.964 75 D CA 1.101 54.952 54.000 -0.249 0.000 0.875 75 D CB 0.314 40.894 40.800 -0.367 0.000 0.996 75 D HN 0.397 nan 8.370 nan 0.000 0.497 76 Y N -0.022 120.366 120.300 0.147 0.000 2.499 76 Y HA 0.469 5.019 4.550 -0.000 0.000 0.347 76 Y C -0.201 175.805 175.900 0.175 0.000 0.987 76 Y CA -0.880 57.338 58.100 0.197 0.000 1.044 76 Y CB 2.377 40.962 38.460 0.208 0.000 1.245 76 Y HN -0.243 nan 8.280 nan 0.000 0.461 77 L N 4.227 125.669 121.223 0.366 0.000 2.388 77 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 77 L C -1.514 175.522 176.870 0.276 0.000 0.995 77 L CA -0.806 54.193 54.840 0.266 0.000 0.864 77 L CB 0.794 42.978 42.059 0.209 0.000 1.216 77 L HN 0.465 nan 8.230 nan 0.000 0.430 78 V N 5.356 125.431 119.914 0.268 0.000 2.488 78 V HA 0.212 4.332 4.120 -0.000 0.000 0.277 78 V C 0.324 176.539 176.094 0.202 0.000 1.046 78 V CA -0.391 62.065 62.300 0.260 0.000 0.986 78 V CB 1.554 33.574 31.823 0.327 0.000 0.989 78 V HN 0.479 nan 8.190 nan 0.000 0.475 79 V N 5.249 125.257 119.914 0.156 0.000 2.266 79 V HA 0.228 4.348 4.120 -0.000 0.000 0.271 79 V C 0.990 177.162 176.094 0.130 0.000 1.032 79 V CA -0.317 62.048 62.300 0.108 0.000 0.806 79 V CB 0.353 32.182 31.823 0.011 0.000 1.052 79 V HN 0.914 nan 8.190 nan 0.000 0.449 80 N N 1.894 120.696 118.700 0.170 0.000 2.244 80 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 80 N C 0.362 176.010 175.510 0.231 0.000 1.016 80 N CA 0.815 53.986 53.050 0.203 0.000 0.866 80 N CB 0.157 38.764 38.487 0.199 0.000 0.980 80 N HN 0.689 nan 8.380 nan 0.000 0.430 81 H N -1.830 117.270 119.070 0.050 0.000 3.038 81 H HA 0.195 4.751 4.556 -0.000 0.000 0.362 81 H C -0.439 174.914 175.328 0.042 0.000 1.167 81 H CA -0.809 55.260 56.048 0.034 0.000 1.197 81 H CB 1.239 30.978 29.762 -0.037 0.000 1.840 81 H HN -0.099 nan 8.280 nan 0.000 0.540 82 T N 0.379 114.803 114.554 -0.216 0.000 3.105 82 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 82 T C 0.689 175.167 174.700 -0.369 0.000 1.047 82 T CA -0.372 61.609 62.100 -0.199 0.000 0.944 82 T CB 0.144 68.994 68.868 -0.030 0.000 1.016 82 T HN 0.489 nan 8.240 nan 0.000 0.544 83 E N 1.949 121.587 120.200 -0.937 0.000 2.478 83 E HA 0.054 4.404 4.350 -0.000 0.000 0.262 83 E C 1.006 177.378 176.600 -0.380 0.000 1.243 83 E CA 0.420 56.309 56.400 -0.852 0.000 1.039 83 E CB 0.402 29.498 29.700 -1.006 0.000 0.983 83 E HN 0.473 nan 8.360 nan 0.000 0.479 84 S N 0.091 115.639 115.700 -0.254 0.000 2.575 84 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 84 S C 0.824 175.364 174.600 -0.100 0.000 0.966 84 S CA 0.326 58.460 58.200 -0.110 0.000 0.911 84 S CB 0.068 63.274 63.200 0.010 0.000 0.780 84 S HN 0.543 nan 8.310 nan 0.000 0.514 85 D N 0.729 120.954 120.400 -0.293 0.000 2.363 85 D HA -0.111 4.529 4.640 -0.000 0.000 0.220 85 D C 1.041 176.985 176.300 -0.593 0.000 0.994 85 D CA 0.721 54.456 54.000 -0.441 0.000 0.890 85 D CB -0.400 40.323 40.800 -0.129 0.000 0.906 85 D HN 0.565 nan 8.370 nan 0.000 0.530 86 H N -0.276 118.788 119.070 -0.011 0.000 3.091 86 H HA 0.436 4.992 4.556 -0.000 0.000 0.249 86 H C 1.165 176.492 175.328 -0.002 0.000 0.985 86 H CA 0.595 56.644 56.048 0.002 0.000 1.177 86 H CB 0.792 30.569 29.762 0.024 0.000 1.456 86 H HN 0.251 nan 8.280 nan 0.000 0.467 87 A N 0.767 123.623 122.820 0.059 0.000 2.470 87 A HA 0.350 4.670 4.320 -0.000 0.000 0.251 87 A C 2.241 179.891 177.584 0.111 0.000 1.245 87 A CA 0.562 52.633 52.037 0.058 0.000 0.932 87 A CB -0.242 18.749 19.000 -0.015 0.000 1.037 87 A HN 0.309 nan 8.150 nan 0.000 0.522 88 G N 0.177 109.039 108.800 0.104 0.000 2.432 88 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 88 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 88 G C 1.236 176.172 174.900 0.059 0.000 1.135 88 G CA 1.049 46.230 45.100 0.136 0.000 0.767 88 G HN 0.809 nan 8.290 nan 0.000 0.550 89 A N -0.339 122.495 122.820 0.023 0.000 2.370 89 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 89 A C 1.494 179.048 177.584 -0.050 0.000 1.289 89 A CA -0.263 51.761 52.037 -0.021 0.000 0.885 89 A CB -0.380 18.609 19.000 -0.018 0.000 0.961 89 A HN 0.294 nan 8.150 nan 0.000 0.499 90 F N 1.893 121.691 119.950 -0.254 0.000 2.075 90 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 90 F C -0.849 174.734 175.800 -0.361 0.000 1.113 90 F CA 1.773 59.559 58.000 -0.357 0.000 1.218 90 F CB -0.994 37.657 39.000 -0.582 0.000 0.984 90 F HN 0.186 nan 8.300 nan 0.000 0.472 91 P HA -0.188 nan 4.420 nan 0.000 0.215 91 P C 1.623 178.751 177.300 -0.287 0.000 1.157 91 P CA 2.554 65.423 63.100 -0.385 0.000 0.868 91 P CB -0.356 31.237 31.700 -0.179 0.000 0.788 92 A N -0.603 122.100 122.820 -0.194 0.000 1.908 92 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 92 A C 2.073 179.561 177.584 -0.159 0.000 1.181 92 A CA 1.663 53.616 52.037 -0.139 0.000 0.627 92 A CB -1.566 17.377 19.000 -0.094 0.000 0.818 92 A HN 0.040 nan 8.150 nan 0.000 0.445 93 I N -1.373 119.081 120.570 -0.193 0.000 2.252 93 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 93 I C 2.389 178.370 176.117 -0.227 0.000 1.102 93 I CA 1.382 62.578 61.300 -0.173 0.000 1.385 93 I CB -1.093 36.824 38.000 -0.138 0.000 1.064 93 I HN 0.253 nan 8.210 nan 0.000 0.414 94 M N 0.370 119.733 119.600 -0.396 0.000 2.279 94 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 94 M C 2.087 178.257 176.300 -0.217 0.000 1.062 94 M CA 1.401 56.467 55.300 -0.391 0.000 1.099 94 M CB -0.717 31.455 32.600 -0.712 0.000 1.394 94 M HN 0.307 nan 8.290 nan 0.000 0.426 95 E N -1.042 119.046 120.200 -0.188 0.000 2.299 95 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 95 E C 1.692 178.242 176.600 -0.082 0.000 0.998 95 E CA 0.474 56.807 56.400 -0.111 0.000 0.851 95 E CB 0.056 29.699 29.700 -0.096 0.000 0.795 95 E HN 0.375 nan 8.360 nan 0.000 0.492 96 L N 0.224 121.392 121.223 -0.091 0.000 2.418 96 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 96 L C 0.154 176.992 176.870 -0.053 0.000 1.125 96 L CA 0.790 55.591 54.840 -0.065 0.000 0.835 96 L CB 0.265 42.285 42.059 -0.066 0.000 0.953 96 L HN 0.215 nan 8.230 nan 0.000 0.454 97 C N 0.368 119.630 119.300 -0.063 0.000 3.482 97 C HA 0.263 4.723 4.460 -0.000 0.000 0.208 97 C C -1.215 173.752 174.990 -0.039 0.000 1.306 97 C CA -0.632 58.361 59.018 -0.042 0.000 1.254 97 C CB 0.505 28.223 27.740 -0.037 0.000 1.832 97 C HN 0.163 nan 8.230 nan 0.000 0.554 98 P HA -0.169 nan 4.420 nan 0.000 0.218 98 P C 1.333 178.653 177.300 0.033 0.000 1.146 98 P CA 1.591 64.688 63.100 -0.005 0.000 0.813 98 P CB 0.095 31.797 31.700 0.002 0.000 0.778 99 D N -0.702 119.714 120.400 0.026 0.000 2.317 99 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 99 D C 0.713 177.052 176.300 0.064 0.000 0.966 99 D CA 0.099 54.125 54.000 0.043 0.000 0.876 99 D CB -0.640 40.169 40.800 0.015 0.000 0.927 99 D HN 0.026 nan 8.370 nan 0.000 0.519 100 A N 1.284 124.135 122.820 0.051 0.000 2.565 100 A HA -0.090 4.230 4.320 -0.000 0.000 0.237 100 A C 0.085 177.777 177.584 0.180 0.000 1.053 100 A CA 0.173 52.256 52.037 0.078 0.000 0.755 100 A CB -0.303 18.729 19.000 0.052 0.000 0.980 100 A HN 0.415 nan 8.150 nan 0.000 0.506 101 H N 2.748 121.881 119.070 0.106 0.000 2.652 101 H HA 0.370 4.926 4.556 -0.000 0.000 0.298 101 H C -0.761 174.794 175.328 0.378 0.000 1.076 101 H CA -0.246 55.946 56.048 0.240 0.000 1.360 101 H CB 0.882 30.764 29.762 0.200 0.000 1.421 101 H HN 0.373 nan 8.280 nan 0.000 0.464 102 V N 7.795 127.831 119.914 0.204 0.000 2.461 102 V HA 0.102 4.222 4.120 -0.000 0.000 0.275 102 V C 0.530 176.782 176.094 0.263 0.000 1.047 102 V CA -0.417 62.071 62.300 0.314 0.000 0.955 102 V CB 1.044 33.132 31.823 0.442 0.000 0.988 102 V HN 0.561 nan 8.190 nan 0.000 0.471 103 L N 6.500 127.865 121.223 0.236 0.000 2.276 103 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 103 L C -0.121 176.734 176.870 -0.024 0.000 1.024 103 L CA -0.190 54.691 54.840 0.069 0.000 0.826 103 L CB 1.047 43.122 42.059 0.026 0.000 1.211 103 L HN 0.954 nan 8.230 nan 0.000 0.422 104 C N 0.080 119.357 119.300 -0.037 0.000 3.321 104 C HA 0.768 5.228 4.460 -0.000 0.000 0.329 104 C C 0.563 175.543 174.990 -0.017 0.000 1.394 104 C CA -0.574 58.438 59.018 -0.009 0.000 1.291 104 C CB 1.489 29.287 27.740 0.096 0.000 1.606 104 C HN 0.808 nan 8.230 nan 0.000 0.463 105 T N -0.815 113.751 114.554 0.021 0.000 2.754 105 T HA 0.334 4.684 4.350 -0.000 0.000 0.286 105 T C 0.809 175.557 174.700 0.081 0.000 0.997 105 T CA 0.849 62.965 62.100 0.028 0.000 0.982 105 T CB 0.813 69.705 68.868 0.040 0.000 1.027 105 T HN 1.054 nan 8.240 nan 0.000 0.529 106 Q N 0.356 120.196 119.800 0.068 0.000 2.046 106 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 106 Q C 2.360 178.443 176.000 0.139 0.000 0.975 106 Q CA 1.590 57.456 55.803 0.106 0.000 0.836 106 Q CB -0.188 28.588 28.738 0.063 0.000 0.896 106 Q HN 0.622 nan 8.270 nan 0.000 0.428 107 R N 0.180 120.730 120.500 0.083 0.000 2.096 107 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 107 R C 2.157 178.501 176.300 0.072 0.000 1.127 107 R CA 1.232 57.366 56.100 0.057 0.000 0.968 107 R CB -1.178 29.139 30.300 0.029 0.000 0.861 107 R HN 0.396 nan 8.270 nan 0.000 0.440 108 A N 1.108 123.991 122.820 0.104 0.000 1.898 108 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 108 A C 2.027 179.668 177.584 0.094 0.000 1.181 108 A CA 1.040 53.138 52.037 0.101 0.000 0.620 108 A CB -0.646 18.418 19.000 0.106 0.000 0.819 108 A HN 0.295 nan 8.150 nan 0.000 0.442 109 F N 1.377 121.319 119.950 -0.015 0.000 2.171 109 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 109 F C 1.750 177.533 175.800 -0.028 0.000 1.090 109 F CA 1.957 59.938 58.000 -0.033 0.000 1.293 109 F CB -0.157 38.787 39.000 -0.094 0.000 1.013 109 F HN 0.250 nan 8.300 nan 0.000 0.486 110 D N -0.642 119.708 120.400 -0.084 0.000 2.117 110 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 110 D C 2.498 178.695 176.300 -0.172 0.000 0.982 110 D CA 1.614 55.505 54.000 -0.181 0.000 0.828 110 D CB -0.576 40.191 40.800 -0.055 0.000 0.967 110 D HN 0.371 nan 8.370 nan 0.000 0.464 111 S N 0.157 115.811 115.700 -0.076 0.000 2.383 111 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 111 S C 1.960 176.583 174.600 0.039 0.000 1.026 111 S CA 0.357 58.558 58.200 0.003 0.000 0.981 111 S CB -0.136 63.114 63.200 0.085 0.000 0.818 111 S HN 0.008 nan 8.310 nan 0.000 0.472 112 L N 1.837 123.024 121.223 -0.060 0.000 2.042 112 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 112 L C 2.434 179.289 176.870 -0.026 0.000 1.076 112 L CA 1.850 56.644 54.840 -0.076 0.000 0.749 112 L CB -0.848 41.071 42.059 -0.235 0.000 0.893 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 K N -1.498 118.792 120.400 -0.183 0.000 2.288 113 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 113 K C 1.974 178.481 176.600 -0.155 0.000 1.048 113 K CA 0.902 57.089 56.287 -0.168 0.000 0.956 113 K CB -0.038 32.240 32.500 -0.370 0.000 0.746 113 K HN 0.353 nan 8.250 nan 0.000 0.461 114 A N 0.470 123.174 122.820 -0.193 0.000 1.874 114 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 114 A C 1.522 178.901 177.584 -0.342 0.000 1.189 114 A CA 1.172 53.049 52.037 -0.266 0.000 0.615 114 A CB -0.578 18.230 19.000 -0.319 0.000 0.830 114 A HN 0.269 nan 8.150 nan 0.000 0.443 115 H N -3.013 115.838 119.070 -0.365 0.000 2.524 115 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 115 H C 1.023 175.828 175.328 -0.873 0.000 1.016 115 H CA 1.817 57.479 56.048 -0.643 0.000 1.270 115 H CB 0.069 29.287 29.762 -0.908 0.000 1.394 115 H HN 0.654 nan 8.280 nan 0.000 0.568 116 Y N -1.182 119.164 120.300 0.077 0.000 2.846 116 Y HA 0.059 4.609 4.550 -0.000 0.000 0.258 116 Y C 1.312 177.234 175.900 0.037 0.000 1.077 116 Y CA 0.246 58.408 58.100 0.104 0.000 1.270 116 Y CB -0.133 38.444 38.460 0.194 0.000 1.476 116 Y HN -0.027 nan 8.280 nan 0.000 0.460 117 S N 1.652 117.420 115.700 0.114 0.000 3.252 117 S HA -0.294 4.176 4.470 -0.000 0.000 0.349 117 S C -0.250 174.265 174.600 -0.141 0.000 0.899 117 S CA 1.512 59.690 58.200 -0.037 0.000 1.273 117 S CB -1.821 61.273 63.200 -0.176 0.000 0.868 117 S HN 0.702 nan 8.310 nan 0.000 0.472 118 H N -1.074 118.083 119.070 0.146 0.000 3.514 118 H HA 0.386 4.942 4.556 -0.000 0.000 0.268 118 H C -0.374 175.027 175.328 0.123 0.000 1.134 118 H CA -0.314 55.799 56.048 0.108 0.000 1.071 118 H CB 0.205 30.021 29.762 0.091 0.000 2.519 118 H HN 0.567 nan 8.280 nan 0.000 0.792 119 I N 1.980 122.712 120.570 0.270 0.000 2.468 119 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 119 I C -0.717 175.617 176.117 0.361 0.000 1.039 119 I CA -0.545 60.909 61.300 0.258 0.000 1.074 119 I CB 2.164 40.308 38.000 0.240 0.000 1.228 119 I HN -0.113 nan 8.210 nan 0.000 0.436 120 D N 7.040 127.611 120.400 0.285 0.000 2.193 120 D HA 0.657 5.297 4.640 -0.000 0.000 0.249 120 D C -0.845 175.689 176.300 0.390 0.000 1.034 120 D CA 0.235 54.393 54.000 0.263 0.000 0.902 120 D CB 2.239 43.119 40.800 0.133 0.000 1.182 120 D HN 0.272 nan 8.370 nan 0.000 0.436 121 F N -1.758 118.304 119.950 0.186 0.000 2.678 121 F HA 0.363 4.890 4.527 -0.000 0.000 0.308 121 F C -0.770 175.188 175.800 0.263 0.000 1.118 121 F CA -1.232 56.880 58.000 0.187 0.000 0.959 121 F CB 0.633 39.759 39.000 0.210 0.000 1.305 121 F HN 0.024 nan 8.300 nan 0.000 0.443 122 N N 1.233 120.085 118.700 0.253 0.000 2.520 122 N HA 0.517 5.257 4.740 -0.000 0.000 0.273 122 N C -1.445 174.028 175.510 -0.062 0.000 1.155 122 N CA -0.208 52.886 53.050 0.073 0.000 0.967 122 N CB 0.948 39.524 38.487 0.147 0.000 1.092 122 N HN 0.716 nan 8.380 nan 0.000 0.457 123 Y N -1.583 118.482 120.300 -0.392 0.000 2.744 123 Y HA 0.616 5.166 4.550 -0.000 0.000 0.330 123 Y C -1.429 174.321 175.900 -0.249 0.000 1.263 123 Y CA -1.030 56.819 58.100 -0.419 0.000 1.065 123 Y CB 1.276 39.707 38.460 -0.049 0.000 1.306 123 Y HN 0.158 nan 8.280 nan 0.000 0.459 124 T N 2.745 117.305 114.554 0.009 0.000 3.170 124 T HA 0.369 4.719 4.350 -0.000 0.000 0.315 124 T C -1.258 173.473 174.700 0.053 0.000 0.967 124 T CA -0.382 61.735 62.100 0.028 0.000 1.024 124 T CB 0.780 69.758 68.868 0.182 0.000 1.018 124 T HN 0.529 nan 8.240 nan 0.000 0.449 125 I N 3.689 124.268 120.570 0.016 0.000 2.533 125 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 125 I C 0.456 176.537 176.117 -0.059 0.000 1.109 125 I CA -0.080 61.210 61.300 -0.016 0.000 1.412 125 I CB 0.380 38.361 38.000 -0.031 0.000 1.396 125 I HN 0.342 nan 8.210 nan 0.000 0.543 126 V N 7.320 127.164 119.914 -0.117 0.000 2.716 126 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 126 V C 0.319 176.367 176.094 -0.076 0.000 1.053 126 V CA -0.804 61.390 62.300 -0.176 0.000 0.984 126 V CB 1.762 33.278 31.823 -0.512 0.000 1.021 126 V HN 0.578 nan 8.190 nan 0.000 0.467 127 K N 0.559 120.949 120.400 -0.017 0.000 2.480 127 K HA 0.456 4.776 4.320 -0.000 0.000 0.258 127 K C -0.572 176.068 176.600 0.066 0.000 0.990 127 K CA -0.755 55.543 56.287 0.018 0.000 0.857 127 K CB 1.925 34.434 32.500 0.015 0.000 1.384 127 K HN 0.651 nan 8.250 nan 0.000 0.446 128 T N 0.948 115.533 114.554 0.051 0.000 2.822 128 T HA 0.231 4.581 4.350 -0.000 0.000 0.288 128 T C 1.183 175.925 174.700 0.071 0.000 0.991 128 T CA 1.753 63.890 62.100 0.063 0.000 1.176 128 T CB -0.023 68.855 68.868 0.017 0.000 0.951 128 T HN 0.803 nan 8.240 nan 0.000 0.526 129 G N 2.948 111.808 108.800 0.100 0.000 2.279 129 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.223 129 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.223 129 G C 0.522 175.487 174.900 0.109 0.000 1.015 129 G CA 0.129 45.277 45.100 0.081 0.000 0.621 129 G HN 1.134 nan 8.290 nan 0.000 0.506 130 T N -0.222 114.424 114.554 0.154 0.000 2.900 130 T HA 0.575 4.925 4.350 -0.000 0.000 0.307 130 T C 0.102 174.955 174.700 0.255 0.000 1.065 130 T CA 1.162 63.364 62.100 0.170 0.000 1.105 130 T CB 1.427 70.379 68.868 0.140 0.000 0.979 130 T HN 0.864 nan 8.240 nan 0.000 0.544 131 S N 1.544 117.349 115.700 0.174 0.000 2.548 131 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 131 S C -0.954 173.696 174.600 0.083 0.000 1.129 131 S CA -0.771 57.496 58.200 0.111 0.000 0.931 131 S CB 1.804 65.022 63.200 0.030 0.000 1.068 131 S HN 0.779 nan 8.310 nan 0.000 0.480 132 V N 2.202 122.147 119.914 0.051 0.000 2.581 132 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 132 V C 0.206 176.258 176.094 -0.070 0.000 1.041 132 V CA -0.497 61.776 62.300 -0.045 0.000 0.907 132 V CB 2.063 33.772 31.823 -0.189 0.000 0.994 132 V HN 0.824 nan 8.190 nan 0.000 0.442 133 S N 3.010 118.690 115.700 -0.034 0.000 2.525 133 S HA 0.617 5.087 4.470 -0.000 0.000 0.290 133 S C 0.392 175.024 174.600 0.052 0.000 1.152 133 S CA -0.562 57.638 58.200 -0.000 0.000 1.072 133 S CB 0.921 64.130 63.200 0.016 0.000 1.027 133 S HN 0.601 nan 8.310 nan 0.000 0.500 134 L N 3.748 125.005 121.223 0.056 0.000 2.731 134 L HA 0.432 4.772 4.340 -0.000 0.000 0.240 134 L C 1.318 178.235 176.870 0.077 0.000 1.120 134 L CA 0.256 55.164 54.840 0.114 0.000 0.913 134 L CB -0.037 42.084 42.059 0.103 0.000 1.213 134 L HN 0.959 nan 8.230 nan 0.000 0.515 135 G N 0.091 108.918 108.800 0.045 0.000 2.145 135 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 135 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 135 G C 0.387 175.295 174.900 0.012 0.000 1.096 135 G CA -0.257 44.861 45.100 0.030 0.000 1.282 135 G HN -0.148 nan 8.290 nan 0.000 0.474 136 K N 1.249 121.653 120.400 0.006 0.000 2.147 136 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 136 K C 1.437 178.024 176.600 -0.021 0.000 1.049 136 K CA 1.139 57.421 56.287 -0.007 0.000 0.936 136 K CB -0.128 32.367 32.500 -0.009 0.000 0.722 136 K HN 0.510 nan 8.250 nan 0.000 0.446 137 R N 0.115 120.602 120.500 -0.022 0.000 2.902 137 R HA 0.400 4.740 4.340 -0.000 0.000 0.258 137 R C -0.102 176.172 176.300 -0.042 0.000 1.071 137 R CA -0.505 55.568 56.100 -0.045 0.000 1.024 137 R CB 1.898 32.162 30.300 -0.060 0.000 1.184 137 R HN 0.066 nan 8.270 nan 0.000 0.492 138 S N 0.151 115.806 115.700 -0.076 0.000 2.618 138 S HA 0.658 5.128 4.470 -0.000 0.000 0.277 138 S C -1.130 173.381 174.600 -0.149 0.000 1.138 138 S CA -1.058 57.091 58.200 -0.085 0.000 0.844 138 S CB 1.282 64.441 63.200 -0.068 0.000 1.127 138 S HN 0.404 nan 8.310 nan 0.000 0.474 139 L N 0.933 122.039 121.223 -0.195 0.000 2.349 139 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 139 L C 0.056 176.593 176.870 -0.556 0.000 0.996 139 L CA -0.652 53.972 54.840 -0.359 0.000 0.825 139 L CB 1.674 43.504 42.059 -0.383 0.000 1.243 139 L HN 0.841 nan 8.230 nan 0.000 0.412 140 T N 1.409 115.675 114.554 -0.480 0.000 2.925 140 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 140 T C -0.687 173.664 174.700 -0.582 0.000 1.021 140 T CA -0.252 61.619 62.100 -0.382 0.000 1.042 140 T CB 0.697 69.541 68.868 -0.040 0.000 1.037 140 T HN 0.274 nan 8.240 nan 0.000 0.481 141 F N 2.101 122.102 119.950 0.086 0.000 2.538 141 F HA 0.709 5.236 4.527 -0.000 0.000 0.325 141 F C 0.066 175.900 175.800 0.055 0.000 1.066 141 F CA -1.207 56.846 58.000 0.088 0.000 0.946 141 F CB 1.676 40.716 39.000 0.068 0.000 1.199 141 F HN 0.384 nan 8.300 nan 0.000 0.473 142 I N 1.332 122.040 120.570 0.229 0.000 2.468 142 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 142 I C -0.630 175.461 176.117 -0.044 0.000 1.038 142 I CA -0.630 60.702 61.300 0.054 0.000 1.083 142 I CB 1.692 39.685 38.000 -0.011 0.000 1.223 142 I HN 0.592 nan 8.210 nan 0.000 0.443 143 E N 4.392 124.564 120.200 -0.047 0.000 2.392 143 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 143 E C 0.117 176.578 176.600 -0.230 0.000 1.024 143 E CA -0.064 56.284 56.400 -0.087 0.000 0.903 143 E CB 1.050 30.724 29.700 -0.045 0.000 0.963 143 E HN 0.711 nan 8.360 nan 0.000 0.432 144 A N 4.549 127.220 122.820 -0.249 0.000 3.365 144 A HA 0.315 4.635 4.320 -0.000 0.000 0.258 144 A C -2.531 174.956 177.584 -0.162 0.000 0.964 144 A CA -1.273 50.564 52.037 -0.334 0.000 0.988 144 A CB 0.222 18.793 19.000 -0.714 0.000 1.193 144 A HN 0.332 nan 8.150 nan 0.000 0.508 145 P HA 0.049 nan 4.420 nan 0.000 0.263 145 P C 0.738 177.962 177.300 -0.127 0.000 1.175 145 P CA 0.640 63.693 63.100 -0.078 0.000 0.761 145 P CB 0.208 31.874 31.700 -0.056 0.000 0.794 146 M N -0.371 119.135 119.600 -0.157 0.000 2.843 146 M HA -0.189 4.291 4.480 -0.000 0.000 0.171 146 M C -0.140 175.801 176.300 -0.598 0.000 0.656 146 M CA 0.655 55.729 55.300 -0.377 0.000 0.629 146 M CB -2.305 30.087 32.600 -0.345 0.000 2.287 146 M HN 0.260 nan 8.290 nan 0.000 0.348 147 L N 0.536 121.601 121.223 -0.262 0.000 2.583 147 L HA 0.245 4.585 4.340 -0.000 0.000 0.239 147 L C 1.145 177.994 176.870 -0.035 0.000 1.347 147 L CA 1.278 56.038 54.840 -0.133 0.000 1.246 147 L CB -0.879 41.202 42.059 0.037 0.000 1.496 147 L HN 0.515 nan 8.230 nan 0.000 0.413 148 H N -0.514 118.328 119.070 -0.379 0.000 4.658 148 H HA -0.187 4.369 4.556 -0.000 0.000 0.074 148 H C -0.880 174.487 175.328 0.066 0.000 0.627 148 H CA 1.063 57.007 56.048 -0.173 0.000 0.905 148 H CB -0.891 28.766 29.762 -0.175 0.000 0.407 148 H HN 0.188 nan 8.280 nan 0.000 0.814 149 W N 1.804 122.927 121.300 -0.295 0.000 2.799 149 W HA 0.520 5.180 4.660 -0.000 0.000 0.349 149 W C -1.514 174.931 176.519 -0.123 0.000 1.100 149 W CA -1.690 55.545 57.345 -0.183 0.000 1.174 149 W CB 0.294 29.727 29.460 -0.045 0.000 1.427 149 W HN 0.063 nan 8.180 nan 0.000 0.547 150 P HA -0.186 nan 4.420 nan 0.000 0.218 150 P C 0.625 177.958 177.300 0.054 0.000 1.148 150 P CA 2.139 65.238 63.100 -0.003 0.000 0.822 150 P CB 0.246 31.904 31.700 -0.071 0.000 0.784 151 D N -2.732 117.757 120.400 0.147 0.000 2.340 151 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 151 D C 0.263 176.670 176.300 0.179 0.000 1.039 151 D CA -0.034 54.062 54.000 0.160 0.000 0.866 151 D CB -0.552 40.366 40.800 0.198 0.000 0.913 151 D HN -0.085 nan 8.370 nan 0.000 0.523 152 S N 0.347 116.150 115.700 0.172 0.000 2.566 152 S HA 0.329 4.799 4.470 -0.000 0.000 0.280 152 S C 0.222 174.867 174.600 0.074 0.000 1.343 152 S CA -0.130 58.137 58.200 0.112 0.000 1.036 152 S CB 0.317 63.525 63.200 0.012 0.000 0.866 152 S HN 0.535 nan 8.310 nan 0.000 0.526 153 M N 1.110 120.795 119.600 0.143 0.000 2.605 153 M HA 0.570 5.050 4.480 -0.000 0.000 0.281 153 M C -2.282 174.268 176.300 0.418 0.000 1.166 153 M CA -0.759 54.615 55.300 0.124 0.000 0.875 153 M CB 1.063 33.746 32.600 0.139 0.000 1.732 153 M HN 0.350 nan 8.290 nan 0.000 0.504 154 F N 0.498 120.537 119.950 0.148 0.000 2.470 154 F HA 0.782 5.309 4.527 -0.000 0.000 0.329 154 F C 0.134 176.043 175.800 0.180 0.000 1.072 154 F CA -0.995 57.091 58.000 0.144 0.000 0.989 154 F CB 2.108 41.179 39.000 0.118 0.000 1.193 154 F HN 0.604 nan 8.300 nan 0.000 0.481 155 T N 1.958 116.708 114.554 0.326 0.000 2.807 155 T HA 0.406 4.756 4.350 -0.000 0.000 0.279 155 T C -1.702 173.061 174.700 0.104 0.000 0.993 155 T CA -0.428 61.753 62.100 0.134 0.000 0.970 155 T CB 1.094 70.029 68.868 0.111 0.000 0.950 155 T HN 0.394 nan 8.240 nan 0.000 0.441 156 Y N 2.413 122.617 120.300 -0.160 0.000 2.409 156 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 156 Y C -1.009 174.789 175.900 -0.170 0.000 0.973 156 Y CA -1.267 56.759 58.100 -0.125 0.000 1.064 156 Y CB 1.378 39.793 38.460 -0.075 0.000 1.207 156 Y HN 0.375 nan 8.280 nan 0.000 0.452 157 V N 9.783 129.297 119.914 -0.668 0.000 2.239 157 V HA 0.214 4.334 4.120 -0.000 0.000 0.267 157 V C -1.909 173.733 176.094 -0.753 0.000 1.056 157 V CA -1.592 60.385 62.300 -0.539 0.000 0.830 157 V CB 0.806 32.425 31.823 -0.341 0.000 1.090 157 V HN 0.758 nan 8.190 nan 0.000 0.459 158 P HA -0.211 nan 4.420 nan 0.000 0.217 158 P C 1.328 178.476 177.300 -0.252 0.000 1.158 158 P CA 1.378 64.233 63.100 -0.408 0.000 0.887 158 P CB 0.372 32.010 31.700 -0.104 0.000 0.792 159 E N -0.821 119.262 120.200 -0.195 0.000 2.267 159 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 159 E C 1.554 178.071 176.600 -0.139 0.000 0.998 159 E CA 1.075 57.397 56.400 -0.131 0.000 0.830 159 E CB -0.558 29.079 29.700 -0.104 0.000 0.751 159 E HN 0.391 nan 8.360 nan 0.000 0.491 160 E N -1.375 118.705 120.200 -0.199 0.000 2.539 160 E HA 0.322 4.672 4.350 -0.000 0.000 0.215 160 E C 0.335 176.827 176.600 -0.180 0.000 0.965 160 E CA 0.429 56.727 56.400 -0.169 0.000 1.019 160 E CB 0.827 30.429 29.700 -0.164 0.000 1.059 160 E HN 0.126 nan 8.360 nan 0.000 0.496 161 A N 1.312 123.971 122.820 -0.268 0.000 2.869 161 A HA -0.204 4.116 4.320 -0.000 0.000 0.280 161 A C 0.189 177.693 177.584 -0.133 0.000 1.458 161 A CA 0.557 52.497 52.037 -0.162 0.000 0.776 161 A CB -2.223 16.765 19.000 -0.020 0.000 1.028 161 A HN 0.301 nan 8.150 nan 0.000 0.547 162 L N 0.014 121.061 121.223 -0.293 0.000 2.272 162 L HA 0.700 5.040 4.340 -0.000 0.000 0.289 162 L C -0.328 176.470 176.870 -0.119 0.000 1.032 162 L CA -0.849 53.881 54.840 -0.184 0.000 0.810 162 L CB 1.236 43.171 42.059 -0.207 0.000 1.205 162 L HN 0.514 nan 8.230 nan 0.000 0.422 163 L N 6.056 127.273 121.223 -0.009 0.000 2.307 163 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 163 L C -0.880 175.936 176.870 -0.090 0.000 1.023 163 L CA -0.071 54.803 54.840 0.057 0.000 0.810 163 L CB 1.433 43.505 42.059 0.023 0.000 1.231 163 L HN 0.516 nan 8.230 nan 0.000 0.423 164 L N 7.519 128.703 121.223 -0.065 0.000 2.506 164 L HA 0.380 4.720 4.340 -0.000 0.000 0.247 164 L C -1.760 175.072 176.870 -0.063 0.000 1.141 164 L CA -1.245 53.530 54.840 -0.109 0.000 0.973 164 L CB 0.945 42.946 42.059 -0.096 0.000 1.319 164 L HN 0.504 nan 8.230 nan 0.000 0.455 165 P HA -0.077 nan 4.420 nan 0.000 0.230 165 P C 0.579 177.761 177.300 -0.196 0.000 1.158 165 P CA 0.705 63.483 63.100 -0.537 0.000 0.769 165 P CB 0.265 31.622 31.700 -0.572 0.000 0.807 166 N N -1.198 117.467 118.700 -0.059 0.000 1.461 166 N HA -0.214 4.526 4.740 -0.000 0.000 0.168 166 N C 0.713 176.200 175.510 -0.039 0.000 0.819 166 N CA 2.043 55.054 53.050 -0.065 0.000 1.102 166 N CB -1.819 36.642 38.487 -0.042 0.000 1.378 166 N HN -0.183 nan 8.380 nan 0.000 0.466 167 D N 0.295 120.704 120.400 0.016 0.000 2.144 167 D HA 0.081 4.721 4.640 -0.000 0.000 0.199 167 D C 0.569 177.017 176.300 0.246 0.000 0.984 167 D CA 1.431 55.573 54.000 0.236 0.000 0.834 167 D CB -0.836 40.156 40.800 0.320 0.000 0.955 167 D HN 0.672 nan 8.370 nan 0.000 0.465 168 A N -0.324 122.555 122.820 0.098 0.000 2.540 168 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 168 A C 0.018 177.556 177.584 -0.078 0.000 1.061 168 A CA -0.084 51.927 52.037 -0.043 0.000 0.758 168 A CB -0.382 18.456 19.000 -0.269 0.000 0.991 168 A HN 0.269 nan 8.150 nan 0.000 0.502 169 F N -0.646 119.321 119.950 0.028 0.000 2.699 169 F HA -0.211 4.316 4.527 -0.000 0.000 0.343 169 F C 1.272 177.114 175.800 0.070 0.000 0.633 169 F CA 0.884 58.777 58.000 -0.179 0.000 1.365 169 F CB -1.761 37.021 39.000 -0.364 0.000 1.795 169 F HN 0.928 nan 8.300 nan 0.000 0.304 170 G N -0.476 108.278 108.800 -0.077 0.000 2.547 170 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 170 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 170 G C -0.567 173.796 174.900 -0.894 0.000 1.211 170 G CA -0.319 44.534 45.100 -0.411 0.000 0.950 170 G HN 0.166 nan 8.290 nan 0.000 0.504 171 Q N -0.812 118.585 119.800 -0.673 0.000 2.309 171 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 171 Q C -1.288 174.498 176.000 -0.356 0.000 1.040 171 Q CA -0.771 54.766 55.803 -0.443 0.000 0.834 171 Q CB 1.812 30.481 28.738 -0.116 0.000 1.345 171 Q HN 0.555 nan 8.270 nan 0.000 0.414 172 H N 2.537 121.565 119.070 -0.070 0.000 2.969 172 H HA 0.432 4.988 4.556 -0.000 0.000 0.269 172 H C -0.666 174.581 175.328 -0.135 0.000 1.223 172 H CA 0.025 55.978 56.048 -0.158 0.000 1.400 172 H CB 0.367 30.038 29.762 -0.152 0.000 1.500 172 H HN 0.452 nan 8.280 nan 0.000 0.486 173 I N 2.165 122.671 120.570 -0.105 0.000 2.710 173 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 173 I C -1.150 174.801 176.117 -0.278 0.000 1.318 173 I CA -0.545 60.670 61.300 -0.142 0.000 1.045 173 I CB 1.743 39.681 38.000 -0.104 0.000 1.307 173 I HN 0.417 nan 8.210 nan 0.000 0.424 174 A N 5.629 128.247 122.820 -0.336 0.000 2.260 174 A HA 0.858 5.178 4.320 -0.000 0.000 0.308 174 A C -0.175 177.012 177.584 -0.662 0.000 1.254 174 A CA -0.133 51.511 52.037 -0.655 0.000 0.874 174 A CB 0.452 18.950 19.000 -0.837 0.000 1.153 174 A HN 0.797 nan 8.150 nan 0.000 0.527 175 T N -1.287 112.861 114.554 -0.678 0.000 2.843 175 T HA 0.484 4.834 4.350 -0.000 0.000 0.302 175 T C 0.634 175.190 174.700 -0.240 0.000 1.232 175 T CA 0.162 62.082 62.100 -0.301 0.000 1.009 175 T CB 1.456 70.212 68.868 -0.187 0.000 1.254 175 T HN 0.775 nan 8.240 nan 0.000 0.504 176 S N -0.021 115.747 115.700 0.113 0.000 2.501 176 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 176 S C 0.656 175.228 174.600 -0.047 0.000 0.997 176 S CA -0.130 58.157 58.200 0.145 0.000 0.919 176 S CB -0.110 63.255 63.200 0.274 0.000 0.778 176 S HN 0.644 nan 8.310 nan 0.000 0.523 177 V N 2.621 122.482 119.914 -0.089 0.000 2.567 177 V HA 0.469 4.589 4.120 -0.000 0.000 0.289 177 V C 0.770 176.678 176.094 -0.310 0.000 1.049 177 V CA -0.491 61.733 62.300 -0.126 0.000 0.969 177 V CB 1.413 33.198 31.823 -0.063 0.000 0.995 177 V HN 0.364 nan 8.190 nan 0.000 0.471 178 R N 3.566 123.834 120.500 -0.386 0.000 2.335 178 R HA 0.235 4.575 4.340 -0.000 0.000 0.210 178 R C -0.668 175.037 176.300 -0.991 0.000 0.892 178 R CA 0.293 55.910 56.100 -0.805 0.000 1.048 178 R CB 0.422 30.051 30.300 -1.119 0.000 1.067 178 R HN 0.521 nan 8.270 nan 0.000 0.524 179 F N 1.171 120.973 119.950 -0.247 0.000 2.538 179 F HA 0.136 4.663 4.527 -0.000 0.000 0.325 179 F C 1.421 177.077 175.800 -0.240 0.000 1.066 179 F CA -1.308 56.555 58.000 -0.228 0.000 0.946 179 F CB 1.074 39.986 39.000 -0.147 0.000 1.199 179 F HN -0.100 nan 8.300 nan 0.000 0.473 180 D N 0.006 120.332 120.400 -0.123 0.000 2.221 180 D HA -0.223 4.417 4.640 -0.000 0.000 0.204 180 D C 0.964 177.246 176.300 -0.031 0.000 0.982 180 D CA 1.544 55.431 54.000 -0.187 0.000 0.857 180 D CB -0.592 40.086 40.800 -0.203 0.000 0.934 180 D HN 0.677 nan 8.370 nan 0.000 0.475 181 D N -0.166 120.255 120.400 0.035 0.000 2.349 181 D HA -0.105 4.535 4.640 -0.000 0.000 0.224 181 D C 0.936 177.247 176.300 0.018 0.000 1.029 181 D CA 0.130 54.147 54.000 0.028 0.000 0.879 181 D CB -0.238 40.572 40.800 0.018 0.000 0.906 181 D HN 0.353 nan 8.370 nan 0.000 0.528 182 Q N 0.240 120.049 119.800 0.016 0.000 2.179 182 Q HA 0.281 4.621 4.340 -0.000 0.000 0.213 182 Q C -0.370 175.620 176.000 -0.016 0.000 0.833 182 Q CA -0.111 55.697 55.803 0.008 0.000 0.990 182 Q CB 2.059 30.814 28.738 0.028 0.000 1.132 182 Q HN 0.056 nan 8.270 nan 0.000 0.493 183 V N 0.073 119.970 119.914 -0.028 0.000 3.078 183 V HA 0.173 4.293 4.120 -0.000 0.000 0.311 183 V C -0.646 175.444 176.094 -0.007 0.000 1.138 183 V CA -1.083 61.197 62.300 -0.033 0.000 1.007 183 V CB 2.414 34.188 31.823 -0.083 0.000 1.045 183 V HN 0.093 nan 8.190 nan 0.000 0.432 184 D N 1.486 121.891 120.400 0.007 0.000 2.417 184 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 184 D C 1.035 177.364 176.300 0.047 0.000 1.166 184 D CA 0.647 54.664 54.000 0.028 0.000 0.881 184 D CB 2.026 42.846 40.800 0.033 0.000 1.164 184 D HN 0.682 nan 8.370 nan 0.000 0.467 185 A N 4.096 126.954 122.820 0.063 0.000 1.892 185 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 185 A C 2.037 179.693 177.584 0.120 0.000 1.188 185 A CA 2.023 54.120 52.037 0.100 0.000 0.631 185 A CB -0.841 18.214 19.000 0.092 0.000 0.822 185 A HN 0.683 nan 8.150 nan 0.000 0.447 186 G N -0.801 108.056 108.800 0.096 0.000 2.408 186 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 186 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 186 G C 1.387 176.355 174.900 0.114 0.000 1.150 186 G CA 1.104 46.266 45.100 0.104 0.000 0.776 186 G HN 0.361 nan 8.290 nan 0.000 0.542 187 L N 0.180 121.458 121.223 0.091 0.000 2.072 187 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 187 L C 2.530 179.461 176.870 0.102 0.000 1.079 187 L CA 0.851 55.743 54.840 0.087 0.000 0.752 187 L CB -0.374 41.721 42.059 0.060 0.000 0.906 187 L HN 0.214 nan 8.230 nan 0.000 0.436 188 I N -1.331 119.296 120.570 0.096 0.000 2.546 188 I HA -0.254 3.916 4.170 -0.000 0.000 0.255 188 I C 2.278 178.541 176.117 0.244 0.000 1.163 188 I CA 0.601 61.961 61.300 0.099 0.000 1.457 188 I CB 0.235 38.228 38.000 -0.011 0.000 1.092 188 I HN 0.302 nan 8.210 nan 0.000 0.434 189 M N 0.465 120.235 119.600 0.282 0.000 2.349 189 M HA -0.154 4.326 4.480 -0.000 0.000 0.266 189 M C 1.528 178.035 176.300 0.345 0.000 1.076 189 M CA 1.759 57.281 55.300 0.368 0.000 1.126 189 M CB -0.425 32.349 32.600 0.289 0.000 1.392 189 M HN 0.157 nan 8.290 nan 0.000 0.440 190 D N -0.486 120.057 120.400 0.239 0.000 2.162 190 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 190 D C 1.720 178.128 176.300 0.180 0.000 0.967 190 D CA 1.007 55.122 54.000 0.191 0.000 0.840 190 D CB 0.150 41.035 40.800 0.142 0.000 0.972 190 D HN 0.312 nan 8.370 nan 0.000 0.482 191 E N 0.141 120.452 120.200 0.186 0.000 2.106 191 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 191 E C 2.070 178.819 176.600 0.249 0.000 0.984 191 E CA 0.858 57.369 56.400 0.186 0.000 0.806 191 E CB -0.343 29.435 29.700 0.131 0.000 0.750 191 E HN 0.365 nan 8.360 nan 0.000 0.458 192 A N 1.423 124.429 122.820 0.310 0.000 1.933 192 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 192 A C 2.387 180.200 177.584 0.382 0.000 1.175 192 A CA 1.851 54.149 52.037 0.435 0.000 0.628 192 A CB -0.415 18.969 19.000 0.639 0.000 0.814 192 A HN 0.257 nan 8.150 nan 0.000 0.444 193 A N -0.264 122.666 122.820 0.183 0.000 1.897 193 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 193 A C 2.117 179.612 177.584 -0.149 0.000 1.181 193 A CA 1.799 53.620 52.037 -0.360 0.000 0.620 193 A CB -0.408 18.431 19.000 -0.268 0.000 0.821 193 A HN 0.530 nan 8.150 nan 0.000 0.443 194 K N -1.783 118.655 120.400 0.064 0.000 2.097 194 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 194 K C 1.867 178.650 176.600 0.305 0.000 1.049 194 K CA 1.665 58.022 56.287 0.116 0.000 0.933 194 K CB -0.351 32.228 32.500 0.132 0.000 0.717 194 K HN 0.536 nan 8.250 nan 0.000 0.442 195 Y N 0.052 120.492 120.300 0.233 0.000 2.114 195 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 195 Y C 2.190 178.145 175.900 0.093 0.000 1.143 195 Y CA 2.112 60.329 58.100 0.196 0.000 1.135 195 Y CB -0.540 37.983 38.460 0.105 0.000 0.980 195 Y HN 0.166 nan 8.280 nan 0.000 0.499 196 Y N 0.172 120.567 120.300 0.158 0.000 2.128 196 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 196 Y C 2.469 178.266 175.900 -0.171 0.000 1.154 196 Y CA 1.911 59.966 58.100 -0.075 0.000 1.149 196 Y CB -0.760 37.526 38.460 -0.290 0.000 0.976 196 Y HN 0.186 nan 8.280 nan 0.000 0.505 197 A N 0.359 123.189 122.820 0.016 0.000 1.940 197 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 197 A C 1.968 179.507 177.584 -0.075 0.000 1.176 197 A CA 2.028 54.037 52.037 -0.047 0.000 0.631 197 A CB -0.675 18.262 19.000 -0.105 0.000 0.814 197 A HN 0.656 nan 8.150 nan 0.000 0.446 198 N N -1.336 117.357 118.700 -0.012 0.000 2.392 198 N HA 0.112 4.852 4.740 -0.000 0.000 0.177 198 N C 1.080 176.569 175.510 -0.036 0.000 1.066 198 N CA 1.013 54.081 53.050 0.029 0.000 0.895 198 N CB 0.239 38.860 38.487 0.224 0.000 0.988 198 N HN 0.494 nan 8.380 nan 0.000 0.457 199 I N -0.524 119.939 120.570 -0.178 0.000 3.673 199 I HA 0.051 4.221 4.170 -0.000 0.000 0.281 199 I C 1.604 177.579 176.117 -0.236 0.000 1.182 199 I CA 0.359 61.507 61.300 -0.255 0.000 1.391 199 I CB 0.231 37.921 38.000 -0.516 0.000 1.383 199 I HN -0.142 nan 8.210 nan 0.000 0.456 200 L N -0.184 120.792 121.223 -0.412 0.000 2.529 200 L HA 0.167 4.507 4.340 -0.000 0.000 0.223 200 L C 2.304 178.821 176.870 -0.587 0.000 1.113 200 L CA 0.320 54.881 54.840 -0.465 0.000 0.861 200 L CB -0.230 41.304 42.059 -0.875 0.000 1.012 200 L HN 0.238 nan 8.230 nan 0.000 0.461 201 M N 0.782 120.062 119.600 -0.533 0.000 2.108 201 M HA -0.199 4.281 4.480 -0.000 0.000 0.257 201 M C -0.626 175.502 176.300 -0.287 0.000 1.071 201 M CA 2.394 57.531 55.300 -0.272 0.000 1.093 201 M CB -0.687 31.818 32.600 -0.158 0.000 1.345 201 M HN 0.057 nan 8.290 nan 0.000 0.403 202 P HA -0.118 nan 4.420 nan 0.000 0.219 202 P C 0.154 177.047 177.300 -0.679 0.000 1.146 202 P CA 1.291 63.957 63.100 -0.724 0.000 0.808 202 P CB -0.127 30.858 31.700 -1.192 0.000 0.779 203 F N -1.966 117.959 119.950 -0.042 0.000 2.850 203 F HA 0.310 4.837 4.527 -0.000 0.000 0.306 203 F C 1.712 177.530 175.800 0.030 0.000 1.162 203 F CA -0.201 57.797 58.000 -0.003 0.000 1.327 203 F CB -0.908 38.092 39.000 -0.000 0.000 0.953 203 F HN -0.248 nan 8.300 nan 0.000 0.507 204 S N 0.408 116.193 115.700 0.142 0.000 2.383 204 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 204 S C 2.056 176.766 174.600 0.183 0.000 1.030 204 S CA 1.374 59.700 58.200 0.209 0.000 1.002 204 S CB -0.165 63.150 63.200 0.192 0.000 0.829 204 S HN 0.465 nan 8.310 nan 0.000 0.467 205 N N 1.473 120.258 118.700 0.142 0.000 2.188 205 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 205 N C 1.605 177.191 175.510 0.126 0.000 1.018 205 N CA 0.794 53.915 53.050 0.118 0.000 0.858 205 N CB -0.403 38.139 38.487 0.091 0.000 0.989 205 N HN 0.367 nan 8.380 nan 0.000 0.426 206 L N 0.589 121.905 121.223 0.155 0.000 2.156 206 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 206 L C 2.060 179.016 176.870 0.142 0.000 1.095 206 L CA 0.409 55.327 54.840 0.130 0.000 0.770 206 L CB -0.200 41.935 42.059 0.127 0.000 0.914 206 L HN 0.088 nan 8.230 nan 0.000 0.439 207 I N -0.026 120.661 120.570 0.194 0.000 2.179 207 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 207 I C 2.526 178.764 176.117 0.201 0.000 1.088 207 I CA 1.739 63.180 61.300 0.235 0.000 1.357 207 I CB -1.346 36.846 38.000 0.320 0.000 1.051 207 I HN 0.289 nan 8.210 nan 0.000 0.409 208 T N 0.902 115.555 114.554 0.165 0.000 2.708 208 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 208 T C 1.971 176.731 174.700 0.100 0.000 1.037 208 T CA 1.314 63.489 62.100 0.125 0.000 1.146 208 T CB -0.194 68.733 68.868 0.099 0.000 0.865 208 T HN 0.289 nan 8.240 nan 0.000 0.435 209 K N 0.834 121.287 120.400 0.088 0.000 2.032 209 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 209 K C 2.427 179.064 176.600 0.061 0.000 1.048 209 K CA 1.412 57.736 56.287 0.062 0.000 0.927 209 K CB -0.141 32.389 32.500 0.051 0.000 0.712 209 K HN 0.122 nan 8.250 nan 0.000 0.441 210 K N 1.266 121.713 120.400 0.078 0.000 2.097 210 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 210 K C 1.833 178.503 176.600 0.117 0.000 1.049 210 K CA 1.015 57.347 56.287 0.076 0.000 0.933 210 K CB -0.075 32.481 32.500 0.093 0.000 0.717 210 K HN 0.050 nan 8.250 nan 0.000 0.442 211 L N 0.512 121.825 121.223 0.149 0.000 2.093 211 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 211 L C 1.645 178.562 176.870 0.078 0.000 1.085 211 L CA 1.159 56.087 54.840 0.145 0.000 0.755 211 L CB -0.463 41.693 42.059 0.163 0.000 0.904 211 L HN 0.259 nan 8.230 nan 0.000 0.435 212 D N -0.171 120.266 120.400 0.062 0.000 2.097 212 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 212 D C 1.955 178.267 176.300 0.020 0.000 0.984 212 D CA 1.109 55.130 54.000 0.034 0.000 0.826 212 D CB -0.039 40.780 40.800 0.032 0.000 0.973 212 D HN 0.363 nan 8.370 nan 0.000 0.460 213 E N 0.613 120.826 120.200 0.020 0.000 2.070 213 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 213 E C 2.222 178.817 176.600 -0.008 0.000 1.004 213 E CA 0.907 57.308 56.400 0.003 0.000 0.805 213 E CB -0.204 29.495 29.700 -0.002 0.000 0.744 213 E HN 0.219 nan 8.360 nan 0.000 0.451 214 I N 0.662 121.234 120.570 0.003 0.000 2.361 214 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 214 I C 2.653 178.749 176.117 -0.035 0.000 1.133 214 I CA 1.032 62.318 61.300 -0.022 0.000 1.413 214 I CB -0.146 37.866 38.000 0.019 0.000 1.073 214 I HN 0.248 nan 8.210 nan 0.000 0.424 215 Q N 1.411 121.204 119.800 -0.012 0.000 2.046 215 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 215 Q C 2.025 178.013 176.000 -0.021 0.000 0.975 215 Q CA 1.780 57.572 55.803 -0.017 0.000 0.836 215 Q CB -0.023 28.713 28.738 -0.003 0.000 0.896 215 Q HN 0.294 nan 8.270 nan 0.000 0.428 216 K N -0.076 120.314 120.400 -0.015 0.000 1.985 216 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 216 K C 2.049 178.635 176.600 -0.023 0.000 1.047 216 K CA 1.669 57.948 56.287 -0.015 0.000 0.932 216 K CB -0.355 32.139 32.500 -0.010 0.000 0.716 216 K HN 0.229 nan 8.250 nan 0.000 0.439 217 I N 1.422 121.974 120.570 -0.031 0.000 2.597 217 I HA -0.305 3.865 4.170 -0.000 0.000 0.262 217 I C 0.369 176.459 176.117 -0.046 0.000 1.194 217 I CA 0.814 62.089 61.300 -0.041 0.000 1.437 217 I CB -0.642 37.321 38.000 -0.063 0.000 1.096 217 I HN 0.448 nan 8.210 nan 0.000 0.451 218 N N 1.376 120.048 118.700 -0.046 0.000 2.738 218 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 218 N C -0.092 175.384 175.510 -0.057 0.000 1.047 218 N CA -0.280 52.744 53.050 -0.043 0.000 0.707 218 N CB -0.620 37.851 38.487 -0.026 0.000 0.937 218 N HN 0.282 nan 8.380 nan 0.000 0.545 219 L N 0.926 122.086 121.223 -0.105 0.000 2.490 219 L HA 0.176 4.516 4.340 -0.000 0.000 0.274 219 L C 1.056 177.881 176.870 -0.076 0.000 1.201 219 L CA 0.114 54.853 54.840 -0.169 0.000 0.869 219 L CB 0.602 42.441 42.059 -0.368 0.000 1.123 219 L HN 0.260 nan 8.230 nan 0.000 0.484 220 A N 6.788 129.627 122.820 0.031 0.000 2.316 220 A HA 0.503 4.823 4.320 -0.000 0.000 0.311 220 A C -0.237 177.422 177.584 0.124 0.000 1.339 220 A CA -0.368 51.708 52.037 0.064 0.000 0.960 220 A CB -0.217 18.829 19.000 0.077 0.000 1.152 220 A HN 0.655 nan 8.150 nan 0.000 0.547 221 I N 3.235 123.825 120.570 0.033 0.000 2.306 221 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 221 I C 0.790 176.894 176.117 -0.021 0.000 1.036 221 I CA -0.097 61.216 61.300 0.023 0.000 1.221 221 I CB 1.571 39.525 38.000 -0.078 0.000 1.385 221 I HN 0.759 nan 8.210 nan 0.000 0.472 222 K N 3.077 123.471 120.400 -0.011 0.000 2.354 222 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 222 K C -0.136 176.448 176.600 -0.027 0.000 1.045 222 K CA 0.497 56.767 56.287 -0.028 0.000 1.026 222 K CB 0.730 33.212 32.500 -0.030 0.000 0.866 222 K HN 0.515 nan 8.250 nan 0.000 0.530 223 T N 0.839 115.374 114.554 -0.031 0.000 3.012 223 T HA 0.411 4.761 4.350 -0.000 0.000 0.330 223 T C -1.199 173.474 174.700 -0.045 0.000 1.321 223 T CA -0.631 61.462 62.100 -0.013 0.000 1.067 223 T CB 1.966 70.829 68.868 -0.009 0.000 1.235 223 T HN -0.074 nan 8.240 nan 0.000 0.479 224 I N 2.188 122.754 120.570 -0.008 0.000 2.436 224 I HA 0.649 4.819 4.170 -0.000 0.000 0.289 224 I C -0.183 175.939 176.117 0.008 0.000 1.010 224 I CA -1.003 60.264 61.300 -0.056 0.000 1.098 224 I CB 1.672 39.584 38.000 -0.148 0.000 1.266 224 I HN 0.771 nan 8.210 nan 0.000 0.434 225 A N 8.548 131.301 122.820 -0.111 0.000 2.536 225 A HA 0.725 5.045 4.320 -0.000 0.000 0.329 225 A C -2.648 174.905 177.584 -0.052 0.000 1.321 225 A CA -1.435 50.506 52.037 -0.159 0.000 0.804 225 A CB 0.359 19.008 19.000 -0.585 0.000 1.126 225 A HN 0.341 nan 8.150 nan 0.000 0.480 226 P HA 0.128 nan 4.420 nan 0.000 0.274 226 P C 1.057 178.438 177.300 0.135 0.000 1.260 226 P CA -0.074 63.076 63.100 0.083 0.000 0.793 226 P CB 0.730 32.475 31.700 0.075 0.000 1.048 227 S N -2.169 113.544 115.700 0.022 0.000 2.575 227 S HA 0.087 4.557 4.470 -0.000 0.000 0.215 227 S C 0.255 174.733 174.600 -0.203 0.000 0.966 227 S CA 0.335 58.494 58.200 -0.068 0.000 0.911 227 S CB -0.600 62.379 63.200 -0.370 0.000 0.780 227 S HN 0.385 nan 8.310 nan 0.000 0.514 228 H N 0.275 119.372 119.070 0.045 0.000 2.856 228 H HA 0.561 5.117 4.556 -0.000 0.000 0.355 228 H C 0.819 176.009 175.328 -0.230 0.000 1.079 228 H CA 0.066 56.053 56.048 -0.103 0.000 1.240 228 H CB 1.309 30.938 29.762 -0.222 0.000 1.701 228 H HN 0.409 nan 8.280 nan 0.000 0.527 229 G N 1.965 110.683 108.800 -0.138 0.000 2.527 229 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 229 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 229 G C -0.501 174.190 174.900 -0.347 0.000 1.291 229 G CA -0.407 44.538 45.100 -0.258 0.000 0.904 229 G HN 0.475 nan 8.290 nan 0.000 0.577 230 I N 1.223 121.526 120.570 -0.445 0.000 2.779 230 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 230 I C 1.010 176.734 176.117 -0.655 0.000 1.134 230 I CA -0.805 60.142 61.300 -0.588 0.000 1.398 230 I CB 0.894 38.504 38.000 -0.649 0.000 1.404 230 I HN 0.427 nan 8.210 nan 0.000 0.587 231 I N 6.039 126.238 120.570 -0.619 0.000 2.315 231 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 231 I C -0.846 175.085 176.117 -0.311 0.000 1.006 231 I CA -0.514 60.538 61.300 -0.413 0.000 1.265 231 I CB 0.350 38.109 38.000 -0.401 0.000 1.387 231 I HN 0.564 nan 8.210 nan 0.000 0.475 232 W N 6.951 128.213 121.300 -0.064 0.000 2.510 232 W HA 0.265 4.925 4.660 -0.000 0.000 0.388 232 W C 1.581 178.093 176.519 -0.012 0.000 1.092 232 W CA -0.514 56.802 57.345 -0.049 0.000 1.562 232 W CB 0.120 29.506 29.460 -0.123 0.000 1.603 232 W HN 0.524 nan 8.180 nan 0.000 0.396 233 R N 1.913 122.543 120.500 0.217 0.000 2.221 233 R HA 0.039 4.379 4.340 -0.000 0.000 0.195 233 R C 1.550 177.896 176.300 0.076 0.000 0.956 233 R CA 0.666 56.856 56.100 0.149 0.000 1.064 233 R CB 0.107 30.516 30.300 0.182 0.000 1.049 233 R HN 0.284 nan 8.270 nan 0.000 0.534 234 K N 0.454 120.910 120.400 0.093 0.000 2.211 234 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 234 K C -0.390 176.246 176.600 0.060 0.000 1.052 234 K CA 1.168 57.486 56.287 0.053 0.000 0.973 234 K CB 0.443 32.970 32.500 0.046 0.000 0.766 234 K HN 0.030 nan 8.250 nan 0.000 0.466 235 D N -0.925 119.543 120.400 0.113 0.000 2.823 235 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 235 D C -2.378 173.932 176.300 0.016 0.000 1.257 235 D CA -1.583 52.453 54.000 0.060 0.000 0.803 235 D CB 1.135 41.971 40.800 0.060 0.000 1.384 235 D HN -0.134 nan 8.370 nan 0.000 0.541 236 P HA 0.025 nan 4.420 nan 0.000 0.220 236 P C 1.505 178.598 177.300 -0.346 0.000 1.148 236 P CA 0.770 63.732 63.100 -0.229 0.000 0.803 236 P CB 0.402 31.988 31.700 -0.190 0.000 0.782 237 G N 0.115 108.785 108.800 -0.217 0.000 2.440 237 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 237 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 237 G C 1.736 176.491 174.900 -0.243 0.000 1.154 237 G CA 0.553 45.529 45.100 -0.206 0.000 0.767 237 G HN 0.213 nan 8.290 nan 0.000 0.552 238 R N -0.399 119.959 120.500 -0.237 0.000 2.083 238 R HA -0.028 4.312 4.340 -0.000 0.000 0.237 238 R C 2.355 178.423 176.300 -0.386 0.000 1.137 238 R CA 1.211 57.164 56.100 -0.245 0.000 0.951 238 R CB -0.314 29.896 30.300 -0.151 0.000 0.851 238 R HN 0.292 nan 8.270 nan 0.000 0.434 239 I N 1.167 121.351 120.570 -0.644 0.000 2.439 239 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 239 I C 2.011 177.869 176.117 -0.431 0.000 1.139 239 I CA 1.027 61.877 61.300 -0.749 0.000 1.438 239 I CB -0.483 36.556 38.000 -1.600 0.000 1.085 239 I HN 0.263 nan 8.210 nan 0.000 0.427 240 I N 0.497 120.809 120.570 -0.430 0.000 2.233 240 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 240 I C 2.279 178.327 176.117 -0.114 0.000 1.093 240 I CA 1.145 62.316 61.300 -0.213 0.000 1.380 240 I CB -0.853 36.981 38.000 -0.276 0.000 1.067 240 I HN 0.265 nan 8.210 nan 0.000 0.413 241 E N 1.181 121.265 120.200 -0.193 0.000 2.077 241 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 241 E C 2.338 178.768 176.600 -0.283 0.000 0.989 241 E CA 1.382 57.671 56.400 -0.185 0.000 0.800 241 E CB -0.138 29.454 29.700 -0.181 0.000 0.746 241 E HN 0.479 nan 8.360 nan 0.000 0.452 242 A N 0.796 123.363 122.820 -0.421 0.000 1.877 242 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 242 A C 1.910 178.916 177.584 -0.963 0.000 1.186 242 A CA 1.363 52.872 52.037 -0.881 0.000 0.620 242 A CB -0.848 17.521 19.000 -1.051 0.000 0.822 242 A HN 0.248 nan 8.150 nan 0.000 0.443 243 Y N -0.005 119.936 120.300 -0.599 0.000 2.207 243 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 243 Y C 2.920 178.715 175.900 -0.175 0.000 1.156 243 Y CA 0.583 58.524 58.100 -0.266 0.000 1.182 243 Y CB -0.756 37.731 38.460 0.045 0.000 0.979 243 Y HN 0.346 nan 8.280 nan 0.000 0.521 244 A N 0.048 122.862 122.820 -0.010 0.000 1.873 244 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 244 A C 2.339 179.880 177.584 -0.072 0.000 1.186 244 A CA 1.672 53.705 52.037 -0.008 0.000 0.616 244 A CB -0.513 18.476 19.000 -0.017 0.000 0.823 244 A HN 0.407 nan 8.150 nan 0.000 0.442 245 R N -1.451 118.934 120.500 -0.193 0.000 2.081 245 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 245 R C 2.057 178.317 176.300 -0.065 0.000 1.131 245 R CA 1.522 57.524 56.100 -0.163 0.000 0.960 245 R CB -0.331 29.815 30.300 -0.256 0.000 0.856 245 R HN 0.724 nan 8.270 nan 0.000 0.436 246 W N 0.451 121.615 121.300 -0.227 0.000 2.388 246 W HA 0.039 4.699 4.660 -0.000 0.000 0.294 246 W C 2.349 178.740 176.519 -0.214 0.000 1.212 246 W CA 0.615 57.750 57.345 -0.350 0.000 1.271 246 W CB -0.891 28.046 29.460 -0.872 0.000 1.126 246 W HN 0.191 nan 8.180 nan 0.000 0.535 247 A N -0.104 122.756 122.820 0.067 0.000 1.968 247 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 247 A C 1.975 179.632 177.584 0.122 0.000 1.169 247 A CA 1.619 53.762 52.037 0.177 0.000 0.638 247 A CB -0.733 18.390 19.000 0.205 0.000 0.812 247 A HN 0.331 nan 8.150 nan 0.000 0.446 248 E N -1.024 119.222 120.200 0.077 0.000 2.077 248 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 248 E C 1.312 177.950 176.600 0.064 0.000 0.989 248 E CA 0.916 57.352 56.400 0.059 0.000 0.800 248 E CB -0.240 29.480 29.700 0.034 0.000 0.746 248 E HN 0.746 nan 8.360 nan 0.000 0.452 249 G N 1.098 109.943 108.800 0.076 0.000 2.136 249 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.242 249 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.242 249 G C 0.584 175.518 174.900 0.057 0.000 0.989 249 G CA 0.710 45.854 45.100 0.074 0.000 0.682 249 G HN 0.430 nan 8.290 nan 0.000 0.522 250 Q N -0.217 119.613 119.800 0.050 0.000 2.061 250 Q HA 0.234 4.574 4.340 -0.000 0.000 0.204 250 Q C 1.879 177.904 176.000 0.042 0.000 0.984 250 Q CA 2.346 58.172 55.803 0.038 0.000 0.846 250 Q CB -0.229 28.526 28.738 0.029 0.000 0.902 250 Q HN 2.099 nan 8.270 nan 0.000 0.421 251 G N 0.086 108.921 108.800 0.058 0.000 2.725 251 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 251 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 251 G C -1.178 173.753 174.900 0.052 0.000 1.357 251 G CA -0.082 45.054 45.100 0.060 0.000 0.866 251 G HN 0.295 nan 8.290 nan 0.000 0.548 252 K N -0.721 119.708 120.400 0.048 0.000 2.480 252 K HA 0.712 5.032 4.320 -0.000 0.000 0.258 252 K C 0.180 176.797 176.600 0.028 0.000 0.990 252 K CA -0.439 55.871 56.287 0.039 0.000 0.857 252 K CB 2.252 34.781 32.500 0.048 0.000 1.384 252 K HN 1.322 nan 8.250 nan 0.000 0.446 253 A N 2.114 124.946 122.820 0.019 0.000 3.046 253 A HA 0.004 4.324 4.320 -0.000 0.000 0.259 253 A C -0.009 177.580 177.584 0.008 0.000 1.843 253 A CA 0.633 52.676 52.037 0.009 0.000 1.451 253 A CB -0.692 18.310 19.000 0.004 0.000 1.025 253 A HN 0.472 nan 8.150 nan 0.000 0.625 254 K N 0.530 120.939 120.400 0.015 0.000 2.426 254 K HA 0.751 5.071 4.320 -0.000 0.000 0.251 254 K C -1.318 175.293 176.600 0.018 0.000 0.941 254 K CA -0.431 55.865 56.287 0.016 0.000 0.808 254 K CB 2.116 34.634 32.500 0.030 0.000 1.265 254 K HN 0.415 nan 8.250 nan 0.000 0.432 255 A N 2.483 125.312 122.820 0.014 0.000 2.449 255 A HA 0.592 4.912 4.320 -0.000 0.000 0.302 255 A C -1.461 176.149 177.584 0.044 0.000 1.048 255 A CA -0.679 51.373 52.037 0.024 0.000 0.708 255 A CB 1.782 20.783 19.000 0.002 0.000 1.274 255 A HN 0.338 nan 8.150 nan 0.000 0.410 256 V N 2.638 122.602 119.914 0.084 0.000 2.417 256 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 256 V C -0.923 175.273 176.094 0.171 0.000 1.024 256 V CA -0.227 62.162 62.300 0.149 0.000 0.861 256 V CB 1.226 33.176 31.823 0.211 0.000 0.985 256 V HN 0.672 nan 8.190 nan 0.000 0.436 257 I N 4.568 125.254 120.570 0.193 0.000 2.355 257 I HA 0.705 4.875 4.170 -0.000 0.000 0.288 257 I C 0.340 176.686 176.117 0.381 0.000 0.999 257 I CA -0.105 61.351 61.300 0.260 0.000 1.163 257 I CB 1.683 39.800 38.000 0.194 0.000 1.316 257 I HN 0.667 nan 8.210 nan 0.000 0.454 258 A N 6.781 129.819 122.820 0.365 0.000 2.342 258 A HA 0.924 5.244 4.320 -0.000 0.000 0.323 258 A C -1.037 176.727 177.584 0.299 0.000 1.125 258 A CA -0.364 51.860 52.037 0.311 0.000 0.785 258 A CB 0.855 19.951 19.000 0.161 0.000 1.221 258 A HN 0.764 nan 8.150 nan 0.000 0.463 259 Y N -0.510 119.840 120.300 0.084 0.000 2.930 259 Y HA 0.805 5.355 4.550 -0.000 0.000 0.336 259 Y C -1.606 174.300 175.900 0.010 0.000 1.416 259 Y CA -0.999 57.098 58.100 -0.005 0.000 1.091 259 Y CB 0.759 39.245 38.460 0.044 0.000 1.631 259 Y HN 0.572 nan 8.280 nan 0.000 0.436 260 D N -0.643 119.685 120.400 -0.120 0.000 2.694 260 D HA 0.536 5.176 4.640 -0.000 0.000 0.260 260 D C -1.597 174.787 176.300 0.141 0.000 1.250 260 D CA 0.239 54.132 54.000 -0.179 0.000 0.763 260 D CB 2.564 43.248 40.800 -0.193 0.000 1.311 260 D HN 0.996 nan 8.370 nan 0.000 0.420 261 T N -1.870 112.740 114.554 0.094 0.000 2.812 261 T HA 0.555 4.905 4.350 -0.000 0.000 0.294 261 T C 0.700 175.355 174.700 -0.074 0.000 1.159 261 T CA -0.599 61.548 62.100 0.078 0.000 1.008 261 T CB 1.679 70.641 68.868 0.157 0.000 1.289 261 T HN 0.343 nan 8.240 nan 0.000 0.514 262 M N -1.443 118.060 119.600 -0.162 0.000 2.838 262 M HA 0.355 4.835 4.480 -0.000 0.000 0.251 262 M C 0.406 176.211 176.300 -0.826 0.000 1.393 262 M CA 0.435 55.421 55.300 -0.523 0.000 1.196 262 M CB 0.666 32.931 32.600 -0.558 0.000 1.276 262 M HN 0.684 nan 8.290 nan 0.000 0.541 263 W N 0.224 121.582 121.300 0.095 0.000 2.684 263 W HA 0.494 5.154 4.660 -0.000 0.000 0.381 263 W C 0.217 176.789 176.519 0.088 0.000 0.975 263 W CA -0.360 57.039 57.345 0.090 0.000 1.789 263 W CB 0.616 30.136 29.460 0.100 0.000 1.161 263 W HN 0.005 nan 8.180 nan 0.000 0.564 264 L N -1.307 120.044 121.223 0.213 0.000 4.586 264 L HA -0.387 3.953 4.340 -0.000 0.000 0.401 264 L C 1.638 178.604 176.870 0.160 0.000 0.854 264 L CA 0.794 55.742 54.840 0.179 0.000 1.918 264 L CB -1.960 40.194 42.059 0.158 0.000 1.631 264 L HN -0.083 nan 8.230 nan 0.000 0.579 265 S N -0.295 115.516 115.700 0.185 0.000 2.355 265 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 265 S C 1.721 176.400 174.600 0.131 0.000 1.031 265 S CA 2.161 60.450 58.200 0.147 0.000 0.993 265 S CB -0.112 63.184 63.200 0.160 0.000 0.859 265 S HN 0.572 nan 8.310 nan 0.000 0.453 266 T N 1.542 116.191 114.554 0.159 0.000 2.881 266 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 266 T C 1.734 176.499 174.700 0.109 0.000 1.068 266 T CA 1.269 63.488 62.100 0.199 0.000 1.131 266 T CB -0.201 68.787 68.868 0.201 0.000 0.871 266 T HN 0.538 nan 8.240 nan 0.000 0.479 267 E N 1.008 121.237 120.200 0.048 0.000 2.107 267 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 267 E C 2.038 178.591 176.600 -0.079 0.000 0.982 267 E CA 0.872 57.194 56.400 -0.130 0.000 0.809 267 E CB 0.062 29.827 29.700 0.109 0.000 0.756 267 E HN 0.381 nan 8.360 nan 0.000 0.459 268 K N -0.184 120.222 120.400 0.010 0.000 2.148 268 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 268 K C 2.120 178.725 176.600 0.009 0.000 1.050 268 K CA 1.214 57.512 56.287 0.019 0.000 0.942 268 K CB -0.015 32.502 32.500 0.028 0.000 0.724 268 K HN 0.232 nan 8.250 nan 0.000 0.446 269 M N -0.029 119.559 119.600 -0.020 0.000 2.156 269 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 269 M C 2.345 178.460 176.300 -0.310 0.000 1.067 269 M CA 1.223 56.459 55.300 -0.107 0.000 1.131 269 M CB -0.149 32.437 32.600 -0.024 0.000 1.368 269 M HN 0.202 nan 8.290 nan 0.000 0.416 270 A N -0.753 121.882 122.820 -0.308 0.000 1.902 270 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 270 A C 1.762 179.191 177.584 -0.258 0.000 1.181 270 A CA 2.107 53.894 52.037 -0.417 0.000 0.623 270 A CB -1.068 17.606 19.000 -0.544 0.000 0.818 270 A HN 0.567 nan 8.150 nan 0.000 0.443 271 H N -0.363 118.580 119.070 -0.211 0.000 2.357 271 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 271 H C 2.237 177.515 175.328 -0.084 0.000 1.082 271 H CA 1.834 57.812 56.048 -0.115 0.000 1.342 271 H CB -0.161 29.559 29.762 -0.069 0.000 1.389 271 H HN 0.411 nan 8.280 nan 0.000 0.511 272 A N 0.501 123.328 122.820 0.012 0.000 1.877 272 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 272 A C 2.483 180.026 177.584 -0.067 0.000 1.186 272 A CA 1.556 53.612 52.037 0.032 0.000 0.620 272 A CB -0.980 18.045 19.000 0.041 0.000 0.822 272 A HN 0.467 nan 8.150 nan 0.000 0.443 273 L N -1.210 119.894 121.223 -0.197 0.000 2.042 273 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 273 L C 2.842 179.576 176.870 -0.227 0.000 1.076 273 L CA 1.985 56.672 54.840 -0.254 0.000 0.749 273 L CB -0.369 41.451 42.059 -0.398 0.000 0.893 273 L HN 0.620 nan 8.230 nan 0.000 0.432 274 M N -0.480 118.979 119.600 -0.235 0.000 2.132 274 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 274 M C 1.708 177.886 176.300 -0.204 0.000 1.065 274 M CA 1.817 56.984 55.300 -0.222 0.000 1.122 274 M CB -0.166 32.274 32.600 -0.267 0.000 1.365 274 M HN 0.190 nan 8.290 nan 0.000 0.411 275 D N 0.132 120.422 120.400 -0.184 0.000 2.144 275 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 275 D C 1.919 178.165 176.300 -0.091 0.000 0.984 275 D CA 1.713 55.693 54.000 -0.034 0.000 0.834 275 D CB -0.548 40.354 40.800 0.170 0.000 0.955 275 D HN 0.616 nan 8.370 nan 0.000 0.465 276 G N 0.883 109.466 108.800 -0.363 0.000 2.402 276 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 276 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 276 G C 1.861 176.517 174.900 -0.407 0.000 1.162 276 G CA 0.193 44.796 45.100 -0.829 0.000 0.777 276 G HN 0.225 nan 8.290 nan 0.000 0.539 277 L N 0.202 121.270 121.223 -0.258 0.000 2.046 277 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 277 L C 2.972 179.768 176.870 -0.123 0.000 1.077 277 L CA 0.502 55.242 54.840 -0.167 0.000 0.747 277 L CB -0.386 41.596 42.059 -0.129 0.000 0.896 277 L HN 0.089 nan 8.230 nan 0.000 0.432 278 V N -0.207 119.641 119.914 -0.110 0.000 2.515 278 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 278 V C 2.679 178.744 176.094 -0.047 0.000 1.058 278 V CA 1.569 63.829 62.300 -0.067 0.000 1.064 278 V CB -0.764 31.026 31.823 -0.056 0.000 0.675 278 V HN 0.461 nan 8.190 nan 0.000 0.461 279 A N 0.730 123.517 122.820 -0.054 0.000 1.933 279 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 279 A C 2.240 179.800 177.584 -0.040 0.000 1.175 279 A CA 1.680 53.710 52.037 -0.012 0.000 0.628 279 A CB -0.993 18.029 19.000 0.038 0.000 0.814 279 A HN 0.552 nan 8.150 nan 0.000 0.444 280 G N -1.645 107.101 108.800 -0.090 0.000 2.990 280 G HA2 0.355 4.315 3.960 -0.000 0.000 0.206 280 G HA3 0.355 4.315 3.960 -0.000 0.000 0.206 280 G C 1.081 175.953 174.900 -0.046 0.000 1.169 280 G CA 0.525 45.581 45.100 -0.073 0.000 0.819 280 G HN 1.668 nan 8.290 nan 0.000 0.517 281 G N -1.780 106.999 108.800 -0.036 0.000 2.137 281 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 281 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 281 G C 0.188 175.074 174.900 -0.024 0.000 1.002 281 G CA 0.023 45.109 45.100 -0.024 0.000 0.702 281 G HN 0.538 nan 8.290 nan 0.000 0.515 282 C N -0.009 119.270 119.300 -0.035 0.000 2.454 282 C HA 0.699 5.159 4.460 -0.000 0.000 0.336 282 C C 0.685 175.658 174.990 -0.029 0.000 1.189 282 C CA -0.737 58.263 59.018 -0.030 0.000 1.877 282 C CB 1.650 29.367 27.740 -0.038 0.000 2.348 282 C HN 0.627 nan 8.230 nan 0.000 0.508 283 E N 1.348 121.538 120.200 -0.018 0.000 2.283 283 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 283 E C -1.323 175.262 176.600 -0.025 0.000 1.027 283 E CA -0.151 56.238 56.400 -0.017 0.000 0.843 283 E CB 0.816 30.515 29.700 -0.003 0.000 1.062 283 E HN 0.497 nan 8.360 nan 0.000 0.401 284 V N 4.628 124.517 119.914 -0.041 0.000 2.735 284 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 284 V C -0.529 175.516 176.094 -0.082 0.000 1.061 284 V CA -0.957 61.311 62.300 -0.054 0.000 0.913 284 V CB 2.035 33.813 31.823 -0.075 0.000 1.005 284 V HN 0.614 nan 8.190 nan 0.000 0.428 285 K N 4.256 124.595 120.400 -0.100 0.000 2.450 285 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 285 K C -1.258 175.140 176.600 -0.335 0.000 0.953 285 K CA -0.362 55.773 56.287 -0.253 0.000 0.844 285 K CB 2.345 34.732 32.500 -0.188 0.000 1.103 285 K HN 0.583 nan 8.250 nan 0.000 0.429 286 L N 4.144 125.128 121.223 -0.398 0.000 2.287 286 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 286 L C -1.355 175.319 176.870 -0.327 0.000 1.022 286 L CA -0.768 53.952 54.840 -0.199 0.000 0.814 286 L CB 0.438 42.480 42.059 -0.028 0.000 1.217 286 L HN 0.396 nan 8.230 nan 0.000 0.420 287 F N 4.311 124.351 119.950 0.151 0.000 2.460 287 F HA 0.383 4.910 4.527 -0.000 0.000 0.341 287 F C 0.112 175.852 175.800 -0.100 0.000 1.130 287 F CA -0.743 57.284 58.000 0.045 0.000 0.962 287 F CB 1.528 40.534 39.000 0.010 0.000 1.171 287 F HN 0.297 nan 8.300 nan 0.000 0.436 288 K N 4.582 124.973 120.400 -0.015 0.000 2.284 288 K HA 0.320 4.640 4.320 -0.000 0.000 0.287 288 K C 0.851 177.341 176.600 -0.183 0.000 1.081 288 K CA -0.198 55.848 56.287 -0.401 0.000 0.910 288 K CB 0.626 32.972 32.500 -0.257 0.000 1.088 288 K HN 0.801 nan 8.250 nan 0.000 0.478 289 L N 2.454 123.542 121.223 -0.225 0.000 2.081 289 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 289 L C 2.037 178.845 176.870 -0.104 0.000 1.080 289 L CA 1.624 56.385 54.840 -0.132 0.000 0.754 289 L CB -0.407 41.570 42.059 -0.136 0.000 0.893 289 L HN 0.681 nan 8.230 nan 0.000 0.433 290 S N -2.175 113.455 115.700 -0.116 0.000 2.607 290 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 290 S C 1.141 175.709 174.600 -0.053 0.000 0.969 290 S CA 0.176 58.327 58.200 -0.080 0.000 0.927 290 S CB 0.411 63.560 63.200 -0.085 0.000 0.772 290 S HN 0.203 nan 8.310 nan 0.000 0.533 291 V N 0.352 120.238 119.914 -0.045 0.000 3.372 291 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 291 V C -0.078 176.024 176.094 0.014 0.000 1.530 291 V CA -0.009 62.282 62.300 -0.015 0.000 1.080 291 V CB 0.762 32.575 31.823 -0.016 0.000 0.929 291 V HN 0.431 nan 8.190 nan 0.000 0.455 292 S N -0.137 115.567 115.700 0.007 0.000 2.638 292 S HA 0.499 4.969 4.470 -0.000 0.000 0.302 292 S C -1.003 173.575 174.600 -0.036 0.000 1.096 292 S CA -0.496 57.718 58.200 0.024 0.000 0.953 292 S CB 2.402 65.647 63.200 0.075 0.000 1.107 292 S HN 0.412 nan 8.310 nan 0.000 0.503 293 D N 0.390 120.762 120.400 -0.047 0.000 2.313 293 D HA 0.256 4.896 4.640 -0.000 0.000 0.239 293 D C 1.217 177.419 176.300 -0.164 0.000 1.142 293 D CA -0.375 53.596 54.000 -0.047 0.000 0.847 293 D CB 0.638 41.470 40.800 0.053 0.000 1.082 293 D HN 0.405 nan 8.370 nan 0.000 0.480 294 R N 3.197 123.609 120.500 -0.146 0.000 2.119 294 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 294 R C 1.124 177.290 176.300 -0.223 0.000 1.146 294 R CA 1.536 57.525 56.100 -0.185 0.000 0.962 294 R CB -0.026 30.201 30.300 -0.122 0.000 0.863 294 R HN 0.576 nan 8.270 nan 0.000 0.442 295 N N 0.492 119.055 118.700 -0.228 0.000 2.244 295 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 295 N C 0.972 176.319 175.510 -0.273 0.000 1.016 295 N CA 1.154 54.025 53.050 -0.300 0.000 0.866 295 N CB -0.193 37.981 38.487 -0.521 0.000 0.980 295 N HN 0.313 nan 8.380 nan 0.000 0.430 296 D N 0.532 120.789 120.400 -0.240 0.000 2.234 296 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 296 D C 2.048 178.160 176.300 -0.314 0.000 0.962 296 D CA 0.314 54.205 54.000 -0.181 0.000 0.855 296 D CB 0.157 40.920 40.800 -0.061 0.000 0.951 296 D HN 0.015 nan 8.370 nan 0.000 0.500 297 V N 1.586 121.172 119.914 -0.548 0.000 2.323 297 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 297 V C 2.479 178.384 176.094 -0.315 0.000 1.041 297 V CA 0.835 62.665 62.300 -0.785 0.000 1.025 297 V CB -0.110 31.255 31.823 -0.763 0.000 0.656 297 V HN 0.166 nan 8.190 nan 0.000 0.451 298 I N 0.434 120.865 120.570 -0.232 0.000 2.208 298 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 298 I C 2.464 178.515 176.117 -0.111 0.000 1.097 298 I CA 1.861 63.076 61.300 -0.141 0.000 1.363 298 I CB -1.124 36.798 38.000 -0.129 0.000 1.051 298 I HN 0.413 nan 8.210 nan 0.000 0.413 299 K N 0.954 121.283 120.400 -0.119 0.000 2.103 299 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 299 K C 1.861 178.425 176.600 -0.059 0.000 1.048 299 K CA 1.379 57.609 56.287 -0.095 0.000 0.930 299 K CB 0.109 32.567 32.500 -0.071 0.000 0.716 299 K HN 0.194 nan 8.250 nan 0.000 0.444 300 E N 0.686 120.886 120.200 0.001 0.000 2.152 300 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 300 E C 1.999 178.631 176.600 0.053 0.000 0.983 300 E CA 0.789 57.238 56.400 0.082 0.000 0.818 300 E CB -0.061 29.793 29.700 0.257 0.000 0.758 300 E HN 0.471 nan 8.360 nan 0.000 0.467 301 I N 0.765 121.347 120.570 0.019 0.000 2.493 301 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 301 I C 2.337 178.448 176.117 -0.011 0.000 1.160 301 I CA 0.245 61.553 61.300 0.013 0.000 1.445 301 I CB -0.127 37.868 38.000 -0.008 0.000 1.086 301 I HN 0.084 nan 8.210 nan 0.000 0.433 302 L N 0.893 122.084 121.223 -0.054 0.000 2.043 302 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 302 L C 1.817 178.665 176.870 -0.037 0.000 1.075 302 L CA 2.108 56.897 54.840 -0.086 0.000 0.752 302 L CB -0.617 41.296 42.059 -0.243 0.000 0.891 302 L HN 0.159 nan 8.230 nan 0.000 0.432 303 D N -0.529 119.861 120.400 -0.016 0.000 2.249 303 D HA 0.165 4.805 4.640 -0.000 0.000 0.205 303 D C 0.856 177.185 176.300 0.048 0.000 0.962 303 D CA 0.795 54.822 54.000 0.046 0.000 0.860 303 D CB -0.057 40.781 40.800 0.062 0.000 0.955 303 D HN 0.426 nan 8.370 nan 0.000 0.505 304 A N 0.152 122.995 122.820 0.039 0.000 2.407 304 A HA 0.249 4.569 4.320 -0.000 0.000 0.248 304 A C 1.155 178.759 177.584 0.034 0.000 1.082 304 A CA -0.063 51.998 52.037 0.041 0.000 0.785 304 A CB 0.512 19.542 19.000 0.050 0.000 1.020 304 A HN 0.067 nan 8.150 nan 0.000 0.489 305 R N 0.261 120.778 120.500 0.029 0.000 2.282 305 R HA 0.324 4.664 4.340 -0.000 0.000 0.195 305 R C 0.278 176.591 176.300 0.021 0.000 0.909 305 R CA 0.824 56.938 56.100 0.024 0.000 1.039 305 R CB 0.455 30.766 30.300 0.019 0.000 1.015 305 R HN 0.765 nan 8.270 nan 0.000 0.513 306 A N 0.513 123.348 122.820 0.025 0.000 2.414 306 A HA 0.624 4.944 4.320 -0.000 0.000 0.306 306 A C -1.109 176.501 177.584 0.043 0.000 1.054 306 A CA -0.524 51.529 52.037 0.027 0.000 0.724 306 A CB 2.007 21.017 19.000 0.015 0.000 1.267 306 A HN -0.036 nan 8.150 nan 0.000 0.418 307 V N 3.689 123.633 119.914 0.051 0.000 2.419 307 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 307 V C -0.878 175.273 176.094 0.095 0.000 1.017 307 V CA -0.451 61.892 62.300 0.071 0.000 0.844 307 V CB 1.239 33.092 31.823 0.051 0.000 1.011 307 V HN 0.730 nan 8.190 nan 0.000 0.429 308 L N 5.614 126.923 121.223 0.142 0.000 2.282 308 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 308 L C -0.331 176.704 176.870 0.274 0.000 1.033 308 L CA -0.441 54.538 54.840 0.231 0.000 0.807 308 L CB 1.690 43.903 42.059 0.257 0.000 1.209 308 L HN 0.348 nan 8.230 nan 0.000 0.423 309 V N 2.131 122.153 119.914 0.180 0.000 2.487 309 V HA 0.819 4.939 4.120 -0.000 0.000 0.298 309 V C 0.415 176.264 176.094 -0.408 0.000 1.028 309 V CA -0.517 61.782 62.300 -0.001 0.000 0.860 309 V CB 1.913 33.719 31.823 -0.027 0.000 0.991 309 V HN 0.929 nan 8.190 nan 0.000 0.427 310 G N 1.997 110.381 108.800 -0.693 0.000 2.533 310 G HA2 0.754 4.714 3.960 -0.000 0.000 0.304 310 G HA3 0.754 4.714 3.960 -0.000 0.000 0.304 310 G C -0.998 173.622 174.900 -0.467 0.000 1.263 310 G CA -0.603 43.687 45.100 -1.350 0.000 0.964 310 G HN 0.898 nan 8.290 nan 0.000 0.479 311 S N 0.717 116.208 115.700 -0.349 0.000 2.580 311 S HA 0.665 5.135 4.470 -0.000 0.000 0.281 311 S C -3.100 171.453 174.600 -0.077 0.000 1.129 311 S CA -0.636 57.485 58.200 -0.132 0.000 0.862 311 S CB 2.021 65.149 63.200 -0.120 0.000 1.090 311 S HN 0.334 nan 8.310 nan 0.000 0.451 312 P HA 0.386 nan 4.420 nan 0.000 0.289 312 P C -0.808 176.465 177.300 -0.045 0.000 1.299 312 P CA -0.264 62.833 63.100 -0.004 0.000 0.766 312 P CB 0.520 32.235 31.700 0.025 0.000 1.226 313 T N -1.747 112.764 114.554 -0.071 0.000 2.823 313 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 313 T C -0.710 173.908 174.700 -0.136 0.000 0.998 313 T CA -0.734 61.295 62.100 -0.118 0.000 0.994 313 T CB 0.157 68.923 68.868 -0.170 0.000 0.960 313 T HN 0.342 nan 8.240 nan 0.000 0.448 314 I N 3.492 124.004 120.570 -0.098 0.000 2.533 314 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 314 I C -0.579 175.512 176.117 -0.043 0.000 1.056 314 I CA -0.708 60.557 61.300 -0.057 0.000 1.057 314 I CB 1.260 39.251 38.000 -0.015 0.000 1.240 314 I HN 0.886 nan 8.210 nan 0.000 0.423 315 N N 7.103 125.799 118.700 -0.007 0.000 2.714 315 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 315 N C 0.107 175.611 175.510 -0.011 0.000 1.014 315 N CA 1.260 54.327 53.050 0.029 0.000 0.735 315 N CB -1.146 37.364 38.487 0.039 0.000 0.924 315 N HN 0.880 nan 8.380 nan 0.000 0.540 316 N N -2.250 116.411 118.700 -0.064 0.000 2.815 316 N HA -0.204 4.536 4.740 -0.000 0.000 0.247 316 N C -0.257 175.208 175.510 -0.076 0.000 1.030 316 N CA 1.679 54.680 53.050 -0.081 0.000 0.881 316 N CB -0.544 37.924 38.487 -0.032 0.000 1.134 316 N HN 0.636 nan 8.380 nan 0.000 0.582 317 D N -0.242 120.118 120.400 -0.068 0.000 2.654 317 D HA 0.428 5.068 4.640 -0.000 0.000 0.255 317 D C -0.039 176.220 176.300 -0.069 0.000 1.101 317 D CA -0.569 53.395 54.000 -0.060 0.000 1.116 317 D CB 1.864 42.639 40.800 -0.040 0.000 1.348 317 D HN -0.146 nan 8.370 nan 0.000 0.609 318 I N 1.422 121.954 120.570 -0.063 0.000 2.834 318 I HA 0.141 4.311 4.170 -0.000 0.000 0.305 318 I C -0.344 175.739 176.117 -0.058 0.000 1.008 318 I CA -0.388 60.872 61.300 -0.067 0.000 1.273 318 I CB 1.277 39.236 38.000 -0.068 0.000 1.432 318 I HN 0.262 nan 8.210 nan 0.000 0.557 319 L N 7.681 128.868 121.223 -0.060 0.000 2.410 319 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 319 L C -1.727 175.109 176.870 -0.056 0.000 1.144 319 L CA -1.217 53.590 54.840 -0.055 0.000 0.863 319 L CB 0.127 42.150 42.059 -0.060 0.000 1.140 319 L HN 0.384 nan 8.230 nan 0.000 0.463 320 P HA -0.166 nan 4.420 nan 0.000 0.218 320 P C 1.548 178.816 177.300 -0.054 0.000 1.146 320 P CA 0.884 63.955 63.100 -0.047 0.000 0.813 320 P CB 0.228 31.905 31.700 -0.039 0.000 0.778 321 V N -1.090 118.787 119.914 -0.061 0.000 2.913 321 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 321 V C 2.110 178.160 176.094 -0.075 0.000 1.098 321 V CA 1.391 63.650 62.300 -0.068 0.000 1.121 321 V CB -0.774 31.003 31.823 -0.077 0.000 0.714 321 V HN 0.020 nan 8.190 nan 0.000 0.487 322 V N -1.051 118.819 119.914 -0.074 0.000 3.235 322 V HA -0.074 4.046 4.120 -0.000 0.000 0.259 322 V C 2.348 178.402 176.094 -0.066 0.000 1.133 322 V CA 1.318 63.572 62.300 -0.075 0.000 1.128 322 V CB 0.101 31.876 31.823 -0.080 0.000 0.757 322 V HN 0.529 nan 8.190 nan 0.000 0.469 323 S N 0.738 116.402 115.700 -0.060 0.000 2.359 323 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 323 S C -0.075 174.493 174.600 -0.053 0.000 1.035 323 S CA 1.926 60.093 58.200 -0.054 0.000 1.018 323 S CB -1.113 62.058 63.200 -0.048 0.000 0.876 323 S HN 0.491 nan 8.310 nan 0.000 0.448 324 P HA -0.091 nan 4.420 nan 0.000 0.215 324 P C 1.650 178.913 177.300 -0.061 0.000 1.153 324 P CA 0.746 63.812 63.100 -0.056 0.000 0.853 324 P CB -0.080 31.585 31.700 -0.058 0.000 0.788 325 L N -0.987 120.195 121.223 -0.068 0.000 2.083 325 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 325 L C 2.077 178.911 176.870 -0.059 0.000 1.083 325 L CA 1.829 56.626 54.840 -0.072 0.000 0.752 325 L CB -0.861 41.152 42.059 -0.076 0.000 0.899 325 L HN 0.015 nan 8.230 nan 0.000 0.433 326 L N -0.638 120.552 121.223 -0.054 0.000 2.027 326 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 326 L C 2.233 179.076 176.870 -0.046 0.000 1.074 326 L CA 1.259 56.070 54.840 -0.048 0.000 0.745 326 L CB -0.676 41.355 42.059 -0.047 0.000 0.898 326 L HN 0.215 nan 8.230 nan 0.000 0.433 327 D N -0.335 120.038 120.400 -0.046 0.000 2.264 327 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 327 D C 1.541 177.813 176.300 -0.046 0.000 0.966 327 D CA 1.121 55.095 54.000 -0.043 0.000 0.864 327 D CB 0.045 40.820 40.800 -0.040 0.000 0.933 327 D HN 0.319 nan 8.370 nan 0.000 0.499 328 D N -0.115 120.255 120.400 -0.051 0.000 2.162 328 D HA 0.004 4.644 4.640 -0.000 0.000 0.203 328 D C 2.248 178.511 176.300 -0.061 0.000 0.967 328 D CA 0.327 54.294 54.000 -0.055 0.000 0.840 328 D CB 0.143 40.908 40.800 -0.059 0.000 0.972 328 D HN 0.099 nan 8.370 nan 0.000 0.482 329 L N -0.407 120.782 121.223 -0.058 0.000 2.109 329 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 329 L C 2.392 179.228 176.870 -0.057 0.000 1.086 329 L CA 0.397 55.203 54.840 -0.056 0.000 0.760 329 L CB -0.227 41.805 42.059 -0.044 0.000 0.910 329 L HN 0.015 nan 8.230 nan 0.000 0.437 330 V N 0.309 120.193 119.914 -0.051 0.000 2.287 330 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 330 V C 2.583 178.642 176.094 -0.059 0.000 1.053 330 V CA 2.201 64.472 62.300 -0.048 0.000 1.027 330 V CB -1.150 30.648 31.823 -0.041 0.000 0.646 330 V HN 0.579 nan 8.190 nan 0.000 0.447 331 G N -0.906 107.856 108.800 -0.063 0.000 2.403 331 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 331 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 331 G C 1.516 176.345 174.900 -0.117 0.000 1.154 331 G CA 0.494 45.548 45.100 -0.076 0.000 0.784 331 G HN 0.480 nan 8.290 nan 0.000 0.538 332 L N -0.553 120.600 121.223 -0.118 0.000 2.478 332 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 332 L C 0.890 177.663 176.870 -0.163 0.000 1.140 332 L CA -0.156 54.588 54.840 -0.160 0.000 0.842 332 L CB -0.073 41.910 42.059 -0.126 0.000 0.953 332 L HN 0.169 nan 8.230 nan 0.000 0.452 333 R N -0.685 119.744 120.500 -0.117 0.000 3.022 333 R HA -0.155 4.185 4.340 -0.000 0.000 0.248 333 R C -2.249 174.008 176.300 -0.072 0.000 0.874 333 R CA -0.478 55.567 56.100 -0.091 0.000 0.626 333 R CB -1.784 28.454 30.300 -0.104 0.000 1.255 333 R HN 0.187 nan 8.270 nan 0.000 0.496 334 P HA -0.077 nan 4.420 nan 0.000 0.264 334 P C -0.252 177.040 177.300 -0.013 0.000 1.183 334 P CA 0.276 63.358 63.100 -0.029 0.000 0.763 334 P CB 0.611 32.298 31.700 -0.022 0.000 0.807 335 K N 3.782 124.185 120.400 0.005 0.000 2.183 335 K HA 0.218 4.538 4.320 -0.000 0.000 0.274 335 K C 0.032 176.645 176.600 0.022 0.000 1.009 335 K CA -0.521 55.776 56.287 0.016 0.000 0.888 335 K CB 0.147 32.667 32.500 0.032 0.000 1.078 335 K HN 0.402 nan 8.250 nan 0.000 0.459 336 N N 2.950 121.661 118.700 0.018 0.000 2.708 336 N HA -0.150 4.590 4.740 -0.000 0.000 0.255 336 N C -1.774 173.747 175.510 0.018 0.000 1.046 336 N CA 0.906 53.967 53.050 0.019 0.000 0.715 336 N CB -0.418 38.084 38.487 0.025 0.000 0.895 336 N HN 0.572 nan 8.380 nan 0.000 0.545 337 K N 0.245 120.653 120.400 0.014 0.000 2.316 337 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 337 K C -0.473 176.135 176.600 0.013 0.000 0.934 337 K CA -0.827 55.469 56.287 0.015 0.000 0.802 337 K CB 2.242 34.750 32.500 0.013 0.000 1.171 337 K HN 0.023 nan 8.250 nan 0.000 0.426 338 V N 1.263 121.186 119.914 0.015 0.000 2.532 338 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 338 V C 0.500 176.607 176.094 0.021 0.000 1.041 338 V CA -0.283 62.026 62.300 0.014 0.000 0.926 338 V CB 1.739 33.568 31.823 0.010 0.000 0.992 338 V HN 0.960 nan 8.190 nan 0.000 0.457 339 G N 3.158 111.972 108.800 0.024 0.000 2.766 339 G HA2 0.769 4.729 3.960 -0.000 0.000 0.288 339 G HA3 0.769 4.729 3.960 -0.000 0.000 0.288 339 G C -2.043 172.885 174.900 0.048 0.000 1.408 339 G CA -0.619 44.504 45.100 0.038 0.000 0.852 339 G HN 0.721 nan 8.290 nan 0.000 0.487 340 L N -0.639 120.631 121.223 0.079 0.000 2.545 340 L HA 0.815 5.155 4.340 -0.000 0.000 0.258 340 L C -0.590 176.381 176.870 0.167 0.000 0.942 340 L CA -0.392 54.512 54.840 0.107 0.000 0.855 340 L CB 1.862 43.984 42.059 0.105 0.000 1.374 340 L HN 1.197 nan 8.230 nan 0.000 0.411 341 A N 3.254 126.162 122.820 0.146 0.000 2.340 341 A HA 0.965 5.285 4.320 -0.000 0.000 0.331 341 A C -1.173 176.543 177.584 0.219 0.000 1.140 341 A CA -0.271 51.828 52.037 0.103 0.000 0.801 341 A CB 0.925 19.934 19.000 0.016 0.000 1.234 341 A HN 1.076 nan 8.150 nan 0.000 0.469 342 F N -1.098 118.865 119.950 0.022 0.000 2.741 342 F HA 0.887 5.414 4.527 -0.000 0.000 0.313 342 F C -0.065 175.757 175.800 0.036 0.000 1.153 342 F CA -0.314 57.700 58.000 0.024 0.000 0.931 342 F CB 1.022 40.031 39.000 0.015 0.000 1.335 342 F HN 1.528 nan 8.300 nan 0.000 0.460 343 G N -0.090 108.853 108.800 0.239 0.000 2.347 343 G HA2 0.619 4.579 3.960 -0.000 0.000 0.303 343 G HA3 0.619 4.579 3.960 -0.000 0.000 0.303 343 G C -2.077 172.917 174.900 0.157 0.000 1.481 343 G CA -0.284 44.888 45.100 0.121 0.000 0.914 343 G HN 1.490 nan 8.290 nan 0.000 0.638 344 A N -0.521 122.368 122.820 0.115 0.000 2.248 344 A HA 1.095 5.415 4.320 -0.000 0.000 0.316 344 A C -0.483 177.136 177.584 0.059 0.000 1.101 344 A CA -0.031 52.040 52.037 0.057 0.000 0.875 344 A CB 1.106 20.130 19.000 0.040 0.000 1.207 344 A HN 2.279 nan 8.150 nan 0.000 0.504 345 Y N -4.401 115.783 120.300 -0.194 0.000 2.677 345 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 345 Y C 0.453 175.963 175.900 -0.649 0.000 1.196 345 Y CA -0.409 57.466 58.100 -0.375 0.000 1.059 345 Y CB 0.799 39.045 38.460 -0.356 0.000 1.315 345 Y HN 0.713 nan 8.280 nan 0.000 0.455 346 G N -0.551 107.761 108.800 -0.814 0.000 2.709 346 G HA2 0.233 4.193 3.960 -0.000 0.000 0.208 346 G HA3 0.233 4.193 3.960 -0.000 0.000 0.208 346 G C 0.163 174.756 174.900 -0.511 0.000 1.129 346 G CA 0.517 44.762 45.100 -1.425 0.000 0.793 346 G HN 1.021 nan 8.290 nan 0.000 0.524 347 W N -2.588 118.628 121.300 -0.141 0.000 5.536 347 W HA 0.349 5.009 4.660 -0.000 0.000 0.165 347 W C 1.797 178.365 176.519 0.081 0.000 1.879 347 W CA 0.645 57.998 57.345 0.014 0.000 1.983 347 W CB -0.074 29.396 29.460 0.017 0.000 0.657 347 W HN -0.033 nan 8.180 nan 0.000 1.106 348 G N 0.681 109.468 108.800 -0.021 0.000 2.719 348 G HA2 0.426 4.386 3.960 -0.000 0.000 0.211 348 G HA3 0.426 4.386 3.960 -0.000 0.000 0.211 348 G C 0.969 175.665 174.900 -0.340 0.000 1.140 348 G CA 0.822 45.881 45.100 -0.069 0.000 0.790 348 G HN 1.002 nan 8.290 nan 0.000 0.529 349 G N -1.119 107.396 108.800 -0.475 0.000 2.693 349 G HA2 0.361 4.321 3.960 -0.000 0.000 0.226 349 G HA3 0.361 4.321 3.960 -0.000 0.000 0.226 349 G C 0.773 175.484 174.900 -0.315 0.000 1.354 349 G CA 0.590 45.382 45.100 -0.513 0.000 0.873 349 G HN 1.723 nan 8.290 nan 0.000 0.562 350 G N -3.268 105.382 108.800 -0.249 0.000 3.382 350 G HA2 0.373 4.333 3.960 -0.000 0.000 0.214 350 G HA3 0.373 4.333 3.960 -0.000 0.000 0.214 350 G C 1.594 176.418 174.900 -0.128 0.000 1.025 350 G CA 1.410 46.412 45.100 -0.164 0.000 0.869 350 G HN 2.287 nan 8.290 nan 0.000 0.458 351 A N 0.368 123.111 122.820 -0.127 0.000 1.930 351 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 351 A C 2.089 179.619 177.584 -0.091 0.000 1.175 351 A CA 2.449 54.427 52.037 -0.099 0.000 0.627 351 A CB -0.350 18.595 19.000 -0.093 0.000 0.815 351 A HN 0.509 nan 8.150 nan 0.000 0.443 352 Q N 0.195 119.938 119.800 -0.094 0.000 2.124 352 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 352 Q C 2.032 177.994 176.000 -0.064 0.000 0.977 352 Q CA 2.212 57.972 55.803 -0.072 0.000 0.850 352 Q CB -0.245 28.453 28.738 -0.068 0.000 0.901 352 Q HN 0.691 nan 8.270 nan 0.000 0.429 353 K N -0.295 120.060 120.400 -0.074 0.000 2.025 353 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 353 K C 1.955 178.524 176.600 -0.052 0.000 1.049 353 K CA 1.293 57.544 56.287 -0.060 0.000 0.933 353 K CB -0.171 32.290 32.500 -0.065 0.000 0.714 353 K HN 0.279 nan 8.250 nan 0.000 0.438 354 I N 1.399 121.934 120.570 -0.058 0.000 2.179 354 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 354 I C 2.296 178.383 176.117 -0.050 0.000 1.088 354 I CA 1.102 62.370 61.300 -0.052 0.000 1.357 354 I CB -0.237 37.730 38.000 -0.056 0.000 1.051 354 I HN 0.203 nan 8.210 nan 0.000 0.409 355 L N 0.316 121.504 121.223 -0.057 0.000 2.012 355 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 355 L C 2.490 179.337 176.870 -0.038 0.000 1.073 355 L CA 1.655 56.462 54.840 -0.055 0.000 0.748 355 L CB -0.565 41.450 42.059 -0.073 0.000 0.891 355 L HN 0.250 nan 8.230 nan 0.000 0.431 356 E N -0.448 119.734 120.200 -0.031 0.000 2.106 356 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 356 E C 2.071 178.659 176.600 -0.021 0.000 0.984 356 E CA 1.007 57.395 56.400 -0.019 0.000 0.806 356 E CB 0.009 29.699 29.700 -0.016 0.000 0.750 356 E HN 0.426 nan 8.360 nan 0.000 0.458 357 E N 1.169 121.353 120.200 -0.027 0.000 2.038 357 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 357 E C 2.078 178.662 176.600 -0.025 0.000 1.000 357 E CA 1.009 57.393 56.400 -0.026 0.000 0.803 357 E CB 0.102 29.785 29.700 -0.030 0.000 0.750 357 E HN 0.098 nan 8.360 nan 0.000 0.448 358 R N 0.124 120.606 120.500 -0.029 0.000 2.092 358 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 358 R C 2.626 178.911 176.300 -0.026 0.000 1.119 358 R CA 0.817 56.898 56.100 -0.030 0.000 0.970 358 R CB -0.353 29.925 30.300 -0.036 0.000 0.864 358 R HN 0.344 nan 8.270 nan 0.000 0.440 359 L N 0.523 121.733 121.223 -0.022 0.000 2.141 359 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 359 L C 2.207 179.070 176.870 -0.012 0.000 1.094 359 L CA 1.364 56.195 54.840 -0.015 0.000 0.763 359 L CB -0.185 41.871 42.059 -0.006 0.000 0.908 359 L HN 0.085 nan 8.230 nan 0.000 0.437 360 K N -0.200 120.192 120.400 -0.013 0.000 2.155 360 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 360 K C 2.112 178.703 176.600 -0.015 0.000 1.052 360 K CA 1.045 57.325 56.287 -0.011 0.000 0.948 360 K CB -0.135 32.358 32.500 -0.011 0.000 0.728 360 K HN 0.228 nan 8.250 nan 0.000 0.448 361 A N 0.774 123.583 122.820 -0.019 0.000 2.067 361 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 361 A C 2.030 179.600 177.584 -0.024 0.000 1.158 361 A CA 1.640 53.664 52.037 -0.021 0.000 0.661 361 A CB -0.417 18.569 19.000 -0.024 0.000 0.801 361 A HN 0.290 nan 8.150 nan 0.000 0.452 362 A N -1.262 121.543 122.820 -0.025 0.000 2.278 362 A HA 0.320 4.640 4.320 -0.000 0.000 0.212 362 A C 0.744 178.314 177.584 -0.024 0.000 1.213 362 A CA 0.308 52.328 52.037 -0.029 0.000 0.840 362 A CB -0.142 18.840 19.000 -0.030 0.000 0.866 362 A HN 0.266 nan 8.150 nan 0.000 0.489 363 K N -0.569 119.820 120.400 -0.018 0.000 3.096 363 K HA -0.168 4.152 4.320 -0.000 0.000 0.266 363 K C -0.567 176.029 176.600 -0.007 0.000 1.043 363 K CA 0.842 57.122 56.287 -0.012 0.000 0.758 363 K CB -2.295 30.198 32.500 -0.013 0.000 1.260 363 K HN 0.639 nan 8.250 nan 0.000 0.481 364 I N 0.990 121.556 120.570 -0.006 0.000 2.321 364 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 364 I C 0.998 177.117 176.117 0.003 0.000 0.998 364 I CA -0.545 60.755 61.300 0.001 0.000 1.227 364 I CB 1.400 39.402 38.000 0.003 0.000 1.368 364 I HN 0.051 nan 8.210 nan 0.000 0.466 365 E N 7.334 127.537 120.200 0.006 0.000 2.220 365 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 365 E C -0.691 175.915 176.600 0.009 0.000 1.099 365 E CA -0.459 55.944 56.400 0.006 0.000 0.907 365 E CB 0.653 30.357 29.700 0.006 0.000 1.022 365 E HN 0.500 nan 8.360 nan 0.000 0.428 366 L N 5.915 127.144 121.223 0.009 0.000 2.462 366 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 366 L C 1.451 178.328 176.870 0.012 0.000 1.166 366 L CA -0.177 54.672 54.840 0.014 0.000 0.880 366 L CB 0.342 42.408 42.059 0.013 0.000 1.142 366 L HN 0.706 nan 8.230 nan 0.000 0.473 367 I N 3.361 123.940 120.570 0.014 0.000 3.334 367 I HA 0.054 4.224 4.170 -0.000 0.000 0.282 367 I C 0.664 176.786 176.117 0.008 0.000 1.313 367 I CA 0.572 61.876 61.300 0.008 0.000 1.396 367 I CB -0.099 37.903 38.000 0.003 0.000 1.054 367 I HN 0.670 nan 8.210 nan 0.000 0.495 368 A N 0.081 122.908 122.820 0.013 0.000 2.458 368 A HA 0.387 4.707 4.320 -0.000 0.000 0.304 368 A C -0.378 177.215 177.584 0.016 0.000 1.026 368 A CA -0.738 51.307 52.037 0.013 0.000 1.021 368 A CB 0.100 19.108 19.000 0.014 0.000 1.479 368 A HN -0.050 nan 8.150 nan 0.000 0.385 369 E N 2.021 122.227 120.200 0.010 0.000 2.418 369 E HA 0.491 4.841 4.350 -0.000 0.000 0.261 369 E C -2.179 174.426 176.600 0.009 0.000 1.070 369 E CA -0.914 55.490 56.400 0.006 0.000 0.931 369 E CB -0.053 29.648 29.700 0.001 0.000 0.954 369 E HN 0.459 nan 8.360 nan 0.000 0.439 370 P HA -0.115 nan 4.420 nan 0.000 0.014 370 P C -0.507 176.808 177.300 0.026 0.000 0.568 370 P CA 1.180 64.285 63.100 0.008 0.000 1.035 370 P CB -0.668 31.034 31.700 0.004 0.000 1.909 371 G N 2.175 110.999 108.800 0.039 0.000 2.616 371 G HA2 0.485 4.445 3.960 -0.000 0.000 0.268 371 G HA3 0.485 4.445 3.960 -0.000 0.000 0.268 371 G C -2.487 172.463 174.900 0.084 0.000 1.213 371 G CA -1.441 43.699 45.100 0.067 0.000 0.926 371 G HN 0.127 nan 8.290 nan 0.000 0.523 372 P HA 0.121 nan 4.420 nan 0.000 0.260 372 P C -0.126 177.265 177.300 0.151 0.000 1.172 372 P CA 0.676 63.839 63.100 0.104 0.000 0.760 372 P CB 0.754 32.499 31.700 0.075 0.000 0.773 373 T N 2.541 117.178 114.554 0.139 0.000 2.912 373 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 373 T C -1.355 173.457 174.700 0.186 0.000 1.052 373 T CA -0.556 61.659 62.100 0.192 0.000 0.996 373 T CB 0.870 69.848 68.868 0.184 0.000 1.070 373 T HN -0.011 nan 8.240 nan 0.000 0.465 374 V N 4.321 124.322 119.914 0.145 0.000 2.789 374 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 374 V C -0.458 175.410 176.094 -0.376 0.000 1.073 374 V CA -0.873 61.418 62.300 -0.016 0.000 0.921 374 V CB 2.097 33.928 31.823 0.013 0.000 1.009 374 V HN 0.938 nan 8.190 nan 0.000 0.426 375 Q N 2.801 122.309 119.800 -0.487 0.000 2.303 375 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 375 Q C -0.039 175.761 176.000 -0.334 0.000 0.941 375 Q CA 0.055 55.314 55.803 -0.907 0.000 0.931 375 Q CB 0.689 28.992 28.738 -0.725 0.000 1.215 375 Q HN 0.770 nan 8.270 nan 0.000 0.437 376 W N 1.453 122.590 121.300 -0.272 0.000 1.772 376 W HA -0.403 4.257 4.660 -0.000 0.000 0.288 376 W C -0.351 176.136 176.519 -0.053 0.000 1.867 376 W CA 0.605 57.889 57.345 -0.101 0.000 2.186 376 W CB -1.261 28.160 29.460 -0.065 0.000 0.953 376 W HN 0.460 nan 8.180 nan 0.000 0.446 377 V N 0.913 120.976 119.914 0.248 0.000 2.914 377 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 377 V C -2.182 173.962 176.094 0.084 0.000 1.084 377 V CA -1.650 60.734 62.300 0.139 0.000 0.963 377 V CB 1.690 33.577 31.823 0.106 0.000 1.025 377 V HN -0.209 nan 8.190 nan 0.000 0.432 378 P HA 0.468 nan 4.420 nan 0.000 0.278 378 P C -0.712 176.611 177.300 0.039 0.000 1.238 378 P CA -0.382 62.746 63.100 0.047 0.000 0.794 378 P CB 0.686 32.413 31.700 0.044 0.000 0.955 379 R N 0.755 121.275 120.500 0.033 0.000 2.797 379 R HA 0.469 4.809 4.340 -0.000 0.000 0.251 379 R C 1.857 178.168 176.300 0.018 0.000 1.107 379 R CA -0.684 55.431 56.100 0.025 0.000 1.084 379 R CB 0.222 30.538 30.300 0.027 0.000 1.205 379 R HN 0.508 nan 8.270 nan 0.000 0.515 380 G N 0.843 109.650 108.800 0.010 0.000 2.529 380 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 380 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 380 G C 0.842 175.745 174.900 0.005 0.000 1.177 380 G CA 1.166 46.268 45.100 0.002 0.000 0.773 380 G HN 0.567 nan 8.290 nan 0.000 0.573 381 E N 0.819 121.026 120.200 0.011 0.000 2.106 381 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 381 E C 2.229 178.843 176.600 0.024 0.000 0.984 381 E CA 1.065 57.475 56.400 0.016 0.000 0.806 381 E CB -0.137 29.574 29.700 0.019 0.000 0.750 381 E HN 0.368 nan 8.360 nan 0.000 0.458 382 D N 0.338 120.754 120.400 0.026 0.000 2.104 382 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 382 D C 1.996 178.313 176.300 0.029 0.000 0.994 382 D CA 0.925 54.944 54.000 0.031 0.000 0.830 382 D CB -0.168 40.653 40.800 0.034 0.000 0.959 382 D HN 0.195 nan 8.370 nan 0.000 0.452 383 L N 0.424 121.663 121.223 0.026 0.000 2.093 383 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 383 L C 2.566 179.469 176.870 0.055 0.000 1.085 383 L CA 0.805 55.664 54.840 0.031 0.000 0.755 383 L CB -0.338 41.736 42.059 0.026 0.000 0.904 383 L HN 0.010 nan 8.230 nan 0.000 0.435 384 Q N 0.585 120.409 119.800 0.040 0.000 2.119 384 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 384 Q C 2.190 178.251 176.000 0.103 0.000 0.972 384 Q CA 1.536 57.374 55.803 0.058 0.000 0.847 384 Q CB -0.117 28.631 28.738 0.016 0.000 0.903 384 Q HN 0.125 nan 8.270 nan 0.000 0.433 385 R N -0.499 120.038 120.500 0.061 0.000 2.073 385 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 385 R C 2.188 178.509 176.300 0.035 0.000 1.134 385 R CA 1.980 58.109 56.100 0.048 0.000 0.952 385 R CB -1.192 29.128 30.300 0.033 0.000 0.850 385 R HN 0.445 nan 8.270 nan 0.000 0.433 386 C N -0.303 119.010 119.300 0.022 0.000 2.429 386 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 386 C C 2.419 177.394 174.990 -0.025 0.000 1.262 386 C CA 0.905 59.902 59.018 -0.035 0.000 1.733 386 C CB -1.228 26.468 27.740 -0.073 0.000 2.010 386 C HN 0.599 nan 8.230 nan 0.000 0.483 387 Y N 1.981 122.240 120.300 -0.069 0.000 2.181 387 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 387 Y C 2.377 178.245 175.900 -0.053 0.000 1.146 387 Y CA 2.037 60.099 58.100 -0.063 0.000 1.164 387 Y CB -0.433 38.002 38.460 -0.042 0.000 0.982 387 Y HN 0.435 nan 8.280 nan 0.000 0.515 388 E N 0.062 120.299 120.200 0.062 0.000 2.106 388 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 388 E C 2.237 178.780 176.600 -0.094 0.000 0.984 388 E CA 1.237 57.630 56.400 -0.011 0.000 0.806 388 E CB -0.251 29.487 29.700 0.064 0.000 0.750 388 E HN 0.506 nan 8.360 nan 0.000 0.458 389 L N 0.407 121.581 121.223 -0.081 0.000 2.056 389 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 389 L C 2.524 179.315 176.870 -0.131 0.000 1.078 389 L CA 1.205 55.994 54.840 -0.085 0.000 0.749 389 L CB -0.475 41.543 42.059 -0.068 0.000 0.901 389 L HN 0.229 nan 8.230 nan 0.000 0.433 390 G N -0.810 107.873 108.800 -0.196 0.000 2.422 390 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 390 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 390 G C 1.666 176.423 174.900 -0.239 0.000 1.140 390 G CA 0.478 45.445 45.100 -0.222 0.000 0.775 390 G HN 0.174 nan 8.290 nan 0.000 0.545 391 R N 0.560 120.875 120.500 -0.309 0.000 2.092 391 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 391 R C 2.402 178.617 176.300 -0.142 0.000 1.119 391 R CA 1.652 57.591 56.100 -0.268 0.000 0.970 391 R CB -0.318 29.807 30.300 -0.292 0.000 0.864 391 R HN 0.392 nan 8.270 nan 0.000 0.440 392 K N -0.043 120.289 120.400 -0.112 0.000 2.025 392 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 392 K C 1.920 178.485 176.600 -0.059 0.000 1.049 392 K CA 1.592 57.839 56.287 -0.067 0.000 0.933 392 K CB -0.130 32.341 32.500 -0.049 0.000 0.714 392 K HN 0.151 nan 8.250 nan 0.000 0.438 393 I N 1.176 121.706 120.570 -0.067 0.000 2.226 393 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 393 I C 2.487 178.574 176.117 -0.050 0.000 1.100 393 I CA 1.195 62.465 61.300 -0.050 0.000 1.374 393 I CB -0.383 37.587 38.000 -0.051 0.000 1.057 393 I HN 0.284 nan 8.210 nan 0.000 0.413 394 A N 0.796 123.573 122.820 -0.072 0.000 1.908 394 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 394 A C 2.554 180.111 177.584 -0.045 0.000 1.181 394 A CA 1.999 53.998 52.037 -0.064 0.000 0.627 394 A CB -0.864 18.082 19.000 -0.089 0.000 0.818 394 A HN 0.448 nan 8.150 nan 0.000 0.445 395 A N -0.408 122.384 122.820 -0.047 0.000 1.902 395 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 395 A C 2.255 179.825 177.584 -0.022 0.000 1.181 395 A CA 1.917 53.935 52.037 -0.032 0.000 0.623 395 A CB -0.447 18.534 19.000 -0.032 0.000 0.818 395 A HN 0.575 nan 8.150 nan 0.000 0.443 396 R N -0.452 120.035 120.500 -0.022 0.000 2.090 396 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 396 R C 1.743 178.038 176.300 -0.009 0.000 1.110 396 R CA 1.203 57.295 56.100 -0.013 0.000 0.973 396 R CB -0.326 29.967 30.300 -0.011 0.000 0.869 396 R HN 0.500 nan 8.270 nan 0.000 0.440 397 I N 1.386 121.949 120.570 -0.012 0.000 2.916 397 I HA -0.198 3.972 4.170 -0.000 0.000 0.267 397 I C 2.020 178.133 176.117 -0.006 0.000 1.263 397 I CA 0.620 61.916 61.300 -0.006 0.000 1.471 397 I CB -0.506 37.488 38.000 -0.009 0.000 1.089 397 I HN 0.376 nan 8.210 nan 0.000 0.468 398 A N 1.025 123.839 122.820 -0.010 0.000 2.268 398 A HA -0.451 3.869 4.320 -0.000 0.000 0.292 398 A C 0.981 178.563 177.584 -0.004 0.000 4.069 398 A CA 2.491 54.523 52.037 -0.008 0.000 1.021 398 A CB -1.022 17.974 19.000 -0.006 0.000 0.480 398 A HN 0.640 nan 8.150 nan 0.000 0.425 399 D N 0.000 120.400 120.400 -0.000 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.002 54.000 0.003 0.000 0.868 399 D CB 0.000 40.802 40.800 0.003 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683