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 3huj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EADIYQTPRY LVIGTGKKIT LEcSQTMGHD KMYWYQQDPG MELHLIHYSY DATA SEQUENCE GVNSTEKGDL SSEXSTVSRI RTEHFPLTLE SARPSHTSQY LcASSGLRDR DATA SEQUENCE GLYXEQYFGP GTRLTVTEDL KNVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFYPDHVEL SWWVNGKEVH SGVCTDPQPL KEQPALNDSR YALSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.468 56.400 0.114 0.000 0.976 1 E CB 0.000 29.739 29.700 0.065 0.000 0.812 2 A N 1.004 123.794 122.820 -0.050 0.000 2.168 2 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 2 A C 1.246 178.656 177.584 -0.289 0.000 1.152 2 A CA 1.352 53.316 52.037 -0.121 0.000 0.716 2 A CB -0.164 18.815 19.000 -0.035 0.000 0.794 2 A HN 0.168 nan 8.150 nan 0.000 0.465 3 D N -0.597 119.619 120.400 -0.306 0.000 2.491 3 D HA 0.296 4.936 4.640 -0.000 0.000 0.228 3 D C -0.594 175.391 176.300 -0.525 0.000 1.183 3 D CA 0.186 53.959 54.000 -0.378 0.000 0.827 3 D CB 0.310 40.957 40.800 -0.254 0.000 0.989 3 D HN 0.487 nan 8.370 nan 0.000 0.494 4 I N 0.074 120.206 120.570 -0.729 0.000 2.571 4 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 4 I C -1.845 173.896 176.117 -0.627 0.000 1.115 4 I CA -0.724 60.264 61.300 -0.520 0.000 1.045 4 I CB 1.394 39.267 38.000 -0.211 0.000 1.238 4 I HN -0.280 nan 8.210 nan 0.000 0.424 5 Y N 5.044 125.309 120.300 -0.058 0.000 2.485 5 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 5 Y C -0.536 175.330 175.900 -0.057 0.000 0.998 5 Y CA -0.737 57.332 58.100 -0.051 0.000 1.059 5 Y CB 1.891 40.320 38.460 -0.051 0.000 1.234 5 Y HN 0.400 nan 8.280 nan 0.000 0.461 6 Q N 1.588 121.454 119.800 0.110 0.000 2.285 6 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 6 Q C -1.235 174.803 176.000 0.062 0.000 1.030 6 Q CA -0.907 54.937 55.803 0.069 0.000 0.788 6 Q CB 2.738 31.498 28.738 0.037 0.000 1.266 6 Q HN 0.805 nan 8.270 nan 0.000 0.438 7 T N -0.754 113.837 114.554 0.062 0.000 2.876 7 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 7 T C -2.654 172.070 174.700 0.040 0.000 1.014 7 T CA -2.086 60.039 62.100 0.041 0.000 0.986 7 T CB 1.879 70.769 68.868 0.036 0.000 1.021 7 T HN 0.215 nan 8.240 nan 0.000 0.458 8 P HA 0.395 nan 4.420 nan 0.000 0.279 8 P C 0.431 177.697 177.300 -0.056 0.000 1.276 8 P CA -0.686 62.420 63.100 0.010 0.000 0.801 8 P CB 1.311 33.030 31.700 0.031 0.000 1.127 9 R N -0.293 120.136 120.500 -0.117 0.000 2.119 9 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 9 R C -0.064 175.873 176.300 -0.605 0.000 1.088 9 R CA 1.390 57.296 56.100 -0.322 0.000 0.984 9 R CB -0.576 29.524 30.300 -0.333 0.000 0.884 9 R HN 0.500 nan 8.270 nan 0.000 0.447 10 Y N -0.605 119.469 120.300 -0.376 0.000 2.442 10 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 10 Y C -0.873 174.867 175.900 -0.267 0.000 0.976 10 Y CA -1.053 56.749 58.100 -0.497 0.000 1.040 10 Y CB 2.217 40.214 38.460 -0.772 0.000 1.228 10 Y HN -0.145 nan 8.280 nan 0.000 0.451 11 L N 4.076 125.255 121.223 -0.073 0.000 2.470 11 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 11 L C -1.832 175.152 176.870 0.190 0.000 0.964 11 L CA -0.885 53.991 54.840 0.059 0.000 0.839 11 L CB 1.939 44.019 42.059 0.035 0.000 1.276 11 L HN 0.526 nan 8.230 nan 0.000 0.403 12 V N 6.496 126.531 119.914 0.202 0.000 2.495 12 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 12 V C -0.822 175.363 176.094 0.151 0.000 1.031 12 V CA -0.305 62.118 62.300 0.205 0.000 0.871 12 V CB 2.098 34.018 31.823 0.161 0.000 0.988 12 V HN 0.697 nan 8.190 nan 0.000 0.432 13 I N 4.012 124.675 120.570 0.155 0.000 2.918 13 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 13 I C 0.542 176.747 176.117 0.146 0.000 1.312 13 I CA -0.478 60.902 61.300 0.133 0.000 1.007 13 I CB 2.283 40.341 38.000 0.097 0.000 1.281 13 I HN 0.757 nan 8.210 nan 0.000 0.440 14 G N 2.146 111.025 108.800 0.132 0.000 2.569 14 G HA2 0.263 4.223 3.960 -0.000 0.000 0.249 14 G HA3 0.263 4.223 3.960 -0.000 0.000 0.249 14 G C -0.211 174.753 174.900 0.106 0.000 1.216 14 G CA -0.071 45.104 45.100 0.124 0.000 0.845 14 G HN 0.535 nan 8.290 nan 0.000 0.568 15 T N -0.530 114.083 114.554 0.098 0.000 2.919 15 T HA 0.433 4.783 4.350 -0.000 0.000 0.302 15 T C 1.597 176.338 174.700 0.069 0.000 1.031 15 T CA 1.694 63.845 62.100 0.086 0.000 1.127 15 T CB 0.263 69.175 68.868 0.073 0.000 0.952 15 T HN 1.869 nan 8.240 nan 0.000 0.540 16 G N 4.275 113.117 108.800 0.070 0.000 2.317 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.227 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.227 16 G C 0.281 175.209 174.900 0.048 0.000 1.042 16 G CA 0.024 45.157 45.100 0.054 0.000 0.623 16 G HN 0.723 nan 8.290 nan 0.000 0.509 17 K N 1.294 121.725 120.400 0.051 0.000 2.219 17 K HA 0.319 4.639 4.320 -0.000 0.000 0.258 17 K C 0.544 177.159 176.600 0.025 0.000 1.008 17 K CA -0.335 55.975 56.287 0.038 0.000 0.928 17 K CB 0.996 33.524 32.500 0.047 0.000 0.983 17 K HN 0.450 nan 8.250 nan 0.000 0.484 18 K N 1.901 122.305 120.400 0.006 0.000 2.237 18 K HA 0.259 4.579 4.320 -0.000 0.000 0.270 18 K C -0.505 176.076 176.600 -0.033 0.000 1.015 18 K CA -0.219 56.055 56.287 -0.021 0.000 0.949 18 K CB 0.477 32.962 32.500 -0.025 0.000 0.976 18 K HN 0.450 nan 8.250 nan 0.000 0.472 19 I N 2.258 122.783 120.570 -0.075 0.000 2.499 19 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 19 I C -0.556 175.471 176.117 -0.151 0.000 1.048 19 I CA -0.780 60.460 61.300 -0.100 0.000 1.062 19 I CB 2.223 40.147 38.000 -0.127 0.000 1.238 19 I HN 0.589 nan 8.210 nan 0.000 0.426 20 T N 7.256 121.735 114.554 -0.124 0.000 2.840 20 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 20 T C -1.031 173.596 174.700 -0.121 0.000 0.991 20 T CA -0.432 61.583 62.100 -0.141 0.000 0.964 20 T CB 0.694 69.510 68.868 -0.087 0.000 0.954 20 T HN 0.381 nan 8.240 nan 0.000 0.438 21 L N 4.496 125.614 121.223 -0.176 0.000 2.296 21 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 21 L C 0.181 177.098 176.870 0.079 0.000 1.023 21 L CA -1.039 53.759 54.840 -0.070 0.000 0.812 21 L CB 1.510 43.479 42.059 -0.150 0.000 1.223 21 L HN 0.551 nan 8.230 nan 0.000 0.421 22 E N 2.319 122.590 120.200 0.118 0.000 2.229 22 E HA 0.196 4.546 4.350 -0.000 0.000 0.283 22 E C -0.875 175.834 176.600 0.181 0.000 1.030 22 E CA -0.171 56.307 56.400 0.130 0.000 0.836 22 E CB 2.082 31.819 29.700 0.062 0.000 1.068 22 E HN 0.502 nan 8.360 nan 0.000 0.401 23 c N 3.615 122.338 118.600 0.204 0.000 2.396 23 c HA 0.709 5.279 4.570 -0.000 0.000 0.321 23 c C -0.082 174.005 174.090 -0.004 0.000 1.233 23 c CA -0.257 56.123 56.329 0.084 0.000 1.440 23 c CB -0.277 42.212 42.510 -0.036 0.000 2.110 23 c HN 0.792 nan 8.230 nan 0.000 0.473 24 S N 4.912 120.581 115.700 -0.052 0.000 2.697 24 S HA 0.831 5.301 4.470 -0.000 0.000 0.289 24 S C -1.422 173.213 174.600 0.057 0.000 1.149 24 S CA -0.557 57.571 58.200 -0.120 0.000 0.850 24 S CB 1.810 64.778 63.200 -0.386 0.000 1.151 24 S HN 1.150 nan 8.310 nan 0.000 0.491 25 Q N -0.208 119.635 119.800 0.072 0.000 2.352 25 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 25 Q C -0.451 175.589 176.000 0.067 0.000 1.006 25 Q CA -0.378 55.457 55.803 0.053 0.000 0.880 25 Q CB 1.681 30.391 28.738 -0.047 0.000 1.392 25 Q HN 0.945 nan 8.270 nan 0.000 0.401 26 T N 0.085 114.688 114.554 0.082 0.000 3.081 26 T HA 0.202 4.552 4.350 -0.000 0.000 0.255 26 T C 1.192 175.847 174.700 -0.075 0.000 1.113 26 T CA 0.003 62.125 62.100 0.035 0.000 1.082 26 T CB 0.097 69.013 68.868 0.079 0.000 0.939 26 T HN 0.444 nan 8.240 nan 0.000 0.506 27 M N 1.662 121.142 119.600 -0.199 0.000 1.801 27 M HA 0.399 4.879 4.480 -0.000 0.000 0.211 27 M C 1.412 177.541 176.300 -0.286 0.000 1.304 27 M CA 0.159 55.244 55.300 -0.360 0.000 0.912 27 M CB -0.743 31.366 32.600 -0.819 0.000 1.257 27 M HN 0.285 nan 8.290 nan 0.000 0.458 28 G N -0.395 108.213 108.800 -0.319 0.000 4.547 28 G HA2 0.317 4.277 3.960 -0.000 0.000 0.301 28 G HA3 0.317 4.277 3.960 -0.000 0.000 0.301 28 G C -0.556 174.327 174.900 -0.029 0.000 1.240 28 G CA -0.375 44.648 45.100 -0.128 0.000 0.970 28 G HN 0.726 nan 8.290 nan 0.000 0.574 29 H N 0.710 119.771 119.070 -0.014 0.000 2.767 29 H HA 0.110 4.666 4.556 0.000 0.000 0.316 29 H C 0.430 175.743 175.328 -0.024 0.000 1.059 29 H CA -0.800 55.252 56.048 0.007 0.000 1.461 29 H CB 1.889 31.662 29.762 0.018 0.000 1.475 29 H HN 0.062 nan 8.280 nan 0.000 0.531 30 D N 2.385 122.854 120.400 0.115 0.000 2.097 30 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 30 D C 0.805 177.062 176.300 -0.071 0.000 0.984 30 D CA 1.293 55.303 54.000 0.017 0.000 0.826 30 D CB 0.168 40.994 40.800 0.043 0.000 0.973 30 D HN 0.311 nan 8.370 nan 0.000 0.460 31 K N 0.748 121.118 120.400 -0.051 0.000 2.312 31 K HA 0.247 4.567 4.320 -0.000 0.000 0.287 31 K C -0.527 175.886 176.600 -0.312 0.000 1.062 31 K CA 0.231 56.389 56.287 -0.215 0.000 0.934 31 K CB 0.211 32.637 32.500 -0.122 0.000 1.027 31 K HN -0.092 nan 8.250 nan 0.000 0.478 32 M N 4.149 123.409 119.600 -0.567 0.000 2.531 32 M HA 0.395 4.875 4.480 -0.000 0.000 0.286 32 M C -1.425 174.628 176.300 -0.411 0.000 1.232 32 M CA -0.907 54.137 55.300 -0.428 0.000 0.877 32 M CB 2.037 34.385 32.600 -0.420 0.000 1.726 32 M HN 0.409 nan 8.290 nan 0.000 0.463 33 Y N -0.879 119.493 120.300 0.120 0.000 2.553 33 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 33 Y C -1.464 174.472 175.900 0.061 0.000 1.019 33 Y CA -0.858 57.322 58.100 0.132 0.000 1.032 33 Y CB 1.528 39.962 38.460 -0.043 0.000 1.284 33 Y HN 0.633 nan 8.280 nan 0.000 0.466 34 W N 2.035 123.442 121.300 0.179 0.000 2.600 34 W HA 0.632 5.292 4.660 -0.000 0.000 0.325 34 W C -1.440 175.045 176.519 -0.056 0.000 1.034 34 W CA -0.602 56.808 57.345 0.107 0.000 1.226 34 W CB 1.272 30.765 29.460 0.056 0.000 1.379 34 W HN 0.387 nan 8.180 nan 0.000 0.466 35 Y N 1.694 122.295 120.300 0.501 0.000 2.509 35 Y HA 0.409 4.959 4.550 -0.000 0.000 0.341 35 Y C 0.133 176.232 175.900 0.332 0.000 1.038 35 Y CA -1.138 57.175 58.100 0.355 0.000 1.089 35 Y CB 1.878 40.490 38.460 0.254 0.000 1.241 35 Y HN 0.192 nan 8.280 nan 0.000 0.468 36 Q N 2.634 122.645 119.800 0.352 0.000 2.340 36 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 36 Q C -1.758 174.285 176.000 0.070 0.000 1.031 36 Q CA -0.841 55.012 55.803 0.084 0.000 0.804 36 Q CB 2.199 30.974 28.738 0.062 0.000 1.286 36 Q HN 0.895 nan 8.270 nan 0.000 0.448 37 Q N 3.428 123.189 119.800 -0.066 0.000 2.295 37 Q HA 0.286 4.626 4.340 -0.000 0.000 0.259 37 Q C -1.563 174.400 176.000 -0.062 0.000 0.966 37 Q CA -0.541 55.239 55.803 -0.038 0.000 0.763 37 Q CB 1.385 30.090 28.738 -0.054 0.000 1.283 37 Q HN 0.558 nan 8.270 nan 0.000 0.445 38 D N 5.460 125.854 120.400 -0.010 0.000 2.345 38 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 38 D C -2.232 174.067 176.300 -0.002 0.000 1.108 38 D CA -0.970 53.031 54.000 0.002 0.000 0.894 38 D CB 0.842 41.664 40.800 0.037 0.000 1.203 38 D HN 0.333 nan 8.370 nan 0.000 0.430 39 P HA 0.001 nan 4.420 nan 0.000 0.263 39 P C 0.975 178.276 177.300 0.002 0.000 1.175 39 P CA 0.455 63.557 63.100 0.003 0.000 0.761 39 P CB 0.720 32.433 31.700 0.022 0.000 0.794 40 G N 1.630 110.422 108.800 -0.013 0.000 2.458 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.237 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.237 40 G C 0.254 175.139 174.900 -0.025 0.000 1.113 40 G CA 0.579 45.670 45.100 -0.015 0.000 0.655 40 G HN 0.496 nan 8.290 nan 0.000 0.513 41 M N 2.092 121.680 119.600 -0.019 0.000 2.114 41 M HA 0.529 5.009 4.480 -0.000 0.000 0.280 41 M C 1.071 177.319 176.300 -0.086 0.000 1.209 41 M CA -0.114 55.172 55.300 -0.023 0.000 1.044 41 M CB 0.412 33.032 32.600 0.033 0.000 1.404 41 M HN 0.509 nan 8.290 nan 0.000 0.499 42 E N 0.067 120.179 120.200 -0.146 0.000 2.376 42 E HA 0.330 4.680 4.350 -0.000 0.000 0.254 42 E C -1.160 175.219 176.600 -0.369 0.000 1.213 42 E CA -0.601 55.645 56.400 -0.257 0.000 0.945 42 E CB 0.283 29.817 29.700 -0.276 0.000 1.057 42 E HN 0.472 nan 8.360 nan 0.000 0.479 43 L N 2.224 123.262 121.223 -0.308 0.000 2.283 43 L HA 0.165 4.505 4.340 -0.000 0.000 0.287 43 L C -0.150 176.642 176.870 -0.130 0.000 1.073 43 L CA -0.341 54.389 54.840 -0.183 0.000 0.822 43 L CB 0.109 42.042 42.059 -0.210 0.000 1.186 43 L HN 0.405 nan 8.230 nan 0.000 0.436 44 H N 5.073 124.266 119.070 0.204 0.000 2.597 44 H HA 0.175 4.731 4.556 -0.000 0.000 0.303 44 H C -0.022 175.460 175.328 0.256 0.000 1.057 44 H CA -0.670 55.496 56.048 0.197 0.000 1.261 44 H CB 1.849 31.674 29.762 0.106 0.000 1.397 44 H HN 0.452 nan 8.280 nan 0.000 0.461 45 L N 5.586 126.998 121.223 0.316 0.000 2.654 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.271 45 L C 1.195 178.084 176.870 0.031 0.000 1.169 45 L CA 0.418 55.259 54.840 0.002 0.000 0.947 45 L CB 0.056 42.125 42.059 0.017 0.000 1.232 45 L HN 0.695 nan 8.230 nan 0.000 0.486 46 I N 1.283 121.853 120.570 -0.000 0.000 3.790 46 I HA 0.201 4.371 4.170 -0.000 0.000 0.305 46 I C 0.431 176.280 176.117 -0.447 0.000 1.253 46 I CA -0.083 61.130 61.300 -0.144 0.000 1.355 46 I CB 0.232 38.190 38.000 -0.070 0.000 1.137 46 I HN 0.494 nan 8.210 nan 0.000 0.435 47 H N 0.407 119.570 119.070 0.155 0.000 3.046 47 H HA 0.477 5.033 4.556 -0.000 0.000 0.361 47 H C -1.776 173.752 175.328 0.334 0.000 1.235 47 H CA -0.575 55.587 56.048 0.190 0.000 1.146 47 H CB 2.171 31.993 29.762 0.101 0.000 1.859 47 H HN 0.182 nan 8.280 nan 0.000 0.548 48 Y N -0.838 119.609 120.300 0.244 0.000 2.644 48 Y HA 0.685 5.235 4.550 0.000 0.000 0.338 48 Y C -1.038 174.830 175.900 -0.053 0.000 1.119 48 Y CA -0.930 57.195 58.100 0.042 0.000 1.060 48 Y CB 2.054 40.399 38.460 -0.193 0.000 1.294 48 Y HN 0.529 nan 8.280 nan 0.000 0.472 49 S N 0.125 115.629 115.700 -0.326 0.000 2.533 49 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 49 S C -1.549 172.748 174.600 -0.505 0.000 1.143 49 S CA -0.604 57.326 58.200 -0.450 0.000 0.891 49 S CB 0.707 63.543 63.200 -0.607 0.000 1.105 49 S HN 0.745 nan 8.310 nan 0.000 0.468 50 Y N 2.733 122.938 120.300 -0.158 0.000 2.458 50 Y HA 0.504 5.054 4.550 -0.000 0.000 0.256 50 Y C 1.467 177.297 175.900 -0.117 0.000 1.159 50 Y CA 0.588 58.622 58.100 -0.110 0.000 1.261 50 Y CB 0.924 39.352 38.460 -0.053 0.000 1.119 50 Y HN 1.022 nan 8.280 nan 0.000 0.524 51 G N -0.271 108.500 108.800 -0.048 0.000 2.350 51 G HA2 0.149 4.109 3.960 -0.000 0.000 0.282 51 G HA3 0.149 4.109 3.960 -0.000 0.000 0.282 51 G C -1.294 173.567 174.900 -0.066 0.000 1.314 51 G CA -0.684 44.385 45.100 -0.051 0.000 0.915 51 G HN 0.256 nan 8.290 nan 0.000 0.499 52 V N -0.708 119.183 119.914 -0.038 0.000 2.655 52 V HA 0.550 4.670 4.120 -0.000 0.000 0.300 52 V C 1.230 177.316 176.094 -0.013 0.000 1.044 52 V CA 1.387 63.671 62.300 -0.027 0.000 1.095 52 V CB 0.731 32.546 31.823 -0.014 0.000 0.952 52 V HN 1.851 nan 8.190 nan 0.000 0.485 53 N N 1.620 120.318 118.700 -0.003 0.000 2.909 53 N HA -0.207 4.533 4.740 -0.000 0.000 0.242 53 N C 0.375 175.886 175.510 0.002 0.000 0.975 53 N CA 0.800 53.853 53.050 0.004 0.000 0.921 53 N CB -0.698 37.790 38.487 0.001 0.000 1.112 53 N HN 1.117 nan 8.380 nan 0.000 0.581 54 S N 0.637 116.333 115.700 -0.008 0.000 2.422 54 S HA 0.432 4.902 4.470 -0.000 0.000 0.298 54 S C -0.063 174.520 174.600 -0.028 0.000 1.118 54 S CA 0.412 58.604 58.200 -0.014 0.000 1.083 54 S CB 0.958 64.163 63.200 0.009 0.000 0.971 54 S HN 0.289 nan 8.310 nan 0.000 0.478 55 T N 2.334 116.876 114.554 -0.020 0.000 3.135 55 T HA 0.423 4.773 4.350 -0.000 0.000 0.357 55 T C -0.889 173.778 174.700 -0.055 0.000 1.112 55 T CA -0.919 61.192 62.100 0.018 0.000 1.290 55 T CB 0.649 69.555 68.868 0.063 0.000 1.018 55 T HN 0.462 nan 8.240 nan 0.000 0.527 56 E N 2.271 122.325 120.200 -0.243 0.000 2.319 56 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 56 E C 0.017 176.520 176.600 -0.161 0.000 1.050 56 E CA -0.778 55.405 56.400 -0.362 0.000 0.878 56 E CB 1.127 30.250 29.700 -0.962 0.000 1.066 56 E HN 0.458 nan 8.360 nan 0.000 0.406 57 K N 0.800 121.185 120.400 -0.025 0.000 2.174 57 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 57 K C 0.457 177.137 176.600 0.133 0.000 1.015 57 K CA -0.354 55.957 56.287 0.041 0.000 0.933 57 K CB 1.364 33.880 32.500 0.026 0.000 1.025 57 K HN 0.612 nan 8.250 nan 0.000 0.463 58 G N 0.938 109.775 108.800 0.061 0.000 2.510 58 G HA2 0.018 3.978 3.960 -0.000 0.000 0.280 58 G HA3 0.018 3.978 3.960 -0.000 0.000 0.280 58 G C 0.464 175.411 174.900 0.077 0.000 1.386 58 G CA -0.359 44.819 45.100 0.131 0.000 1.047 58 G HN 0.489 nan 8.290 nan 0.000 0.527 59 D N -1.010 119.438 120.400 0.080 0.000 2.097 59 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 59 D C 1.101 177.428 176.300 0.043 0.000 0.989 59 D CA 0.716 54.761 54.000 0.074 0.000 0.827 59 D CB -0.116 40.746 40.800 0.103 0.000 0.966 59 D HN 0.028 nan 8.370 nan 0.000 0.456 60 L N 0.845 122.089 121.223 0.036 0.000 2.349 60 L HA 0.102 4.442 4.340 -0.000 0.000 0.275 60 L C 0.360 177.206 176.870 -0.040 0.000 1.115 60 L CA -0.024 54.803 54.840 -0.022 0.000 0.820 60 L CB 1.436 43.471 42.059 -0.040 0.000 1.135 60 L HN -0.218 nan 8.230 nan 0.000 0.445 61 S N 3.077 118.754 115.700 -0.039 0.000 2.562 61 S HA 0.476 4.946 4.470 -0.000 0.000 0.281 61 S C -0.221 174.366 174.600 -0.023 0.000 1.333 61 S CA -0.150 58.032 58.200 -0.030 0.000 1.052 61 S CB 0.333 63.525 63.200 -0.013 0.000 0.884 61 S HN 0.777 nan 8.310 nan 0.000 0.506 62 S N 2.332 118.019 115.700 -0.022 0.000 2.533 62 S HA 0.398 4.868 4.470 -0.000 0.000 0.271 62 S C -1.007 173.616 174.600 0.039 0.000 1.143 62 S CA -0.869 57.340 58.200 0.016 0.000 0.891 62 S CB 1.069 64.258 63.200 -0.019 0.000 1.105 62 S HN 0.880 nan 8.310 nan 0.000 0.468 66 T N -0.995 113.398 114.554 -0.269 0.000 2.908 66 T HA 0.877 5.227 4.350 -0.000 0.000 0.290 66 T C 0.090 174.436 174.700 -0.590 0.000 1.034 66 T CA -0.420 61.471 62.100 -0.347 0.000 1.010 66 T CB 1.085 69.837 68.868 -0.192 0.000 1.068 66 T HN 1.953 nan 8.240 nan 0.000 0.481 67 V N -1.302 118.237 119.914 -0.626 0.000 3.046 67 V HA 0.964 5.084 4.120 -0.000 0.000 0.316 67 V C -0.192 175.789 176.094 -0.189 0.000 1.104 67 V CA -0.939 61.034 62.300 -0.546 0.000 1.006 67 V CB 1.544 32.912 31.823 -0.759 0.000 1.058 67 V HN 1.169 nan 8.190 nan 0.000 0.440 68 S N 1.101 116.776 115.700 -0.041 0.000 2.547 68 S HA 0.745 5.215 4.470 -0.000 0.000 0.281 68 S C -0.829 173.930 174.600 0.265 0.000 1.118 68 S CA -0.722 57.531 58.200 0.088 0.000 0.947 68 S CB 1.745 64.961 63.200 0.026 0.000 1.053 68 S HN 0.998 nan 8.310 nan 0.000 0.482 69 R N 4.193 124.815 120.500 0.203 0.000 2.494 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 69 R C -0.281 176.058 176.300 0.065 0.000 1.525 69 R CA -0.211 55.979 56.100 0.150 0.000 1.460 69 R CB -0.128 30.188 30.300 0.027 0.000 1.134 69 R HN 0.674 nan 8.270 nan 0.000 0.592 70 I N 0.341 120.953 120.570 0.070 0.000 3.941 70 I HA 0.313 4.483 4.170 -0.000 0.000 0.321 70 I C -0.066 176.057 176.117 0.009 0.000 1.284 70 I CA 0.393 61.711 61.300 0.029 0.000 1.226 70 I CB 0.141 38.155 38.000 0.023 0.000 1.045 70 I HN 0.318 nan 8.210 nan 0.000 0.420 71 R N -1.484 119.030 120.500 0.023 0.000 2.725 71 R HA 0.335 4.675 4.340 -0.000 0.000 0.277 71 R C 0.955 177.270 176.300 0.025 0.000 0.987 71 R CA -0.290 55.812 56.100 0.003 0.000 0.901 71 R CB 1.654 31.929 30.300 -0.041 0.000 1.207 71 R HN -0.179 nan 8.270 nan 0.000 0.463 72 T N 1.309 115.868 114.554 0.007 0.000 2.699 72 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 72 T C 1.236 175.953 174.700 0.027 0.000 1.036 72 T CA 1.738 63.837 62.100 -0.002 0.000 1.147 72 T CB 0.030 68.894 68.868 -0.006 0.000 0.862 72 T HN 0.604 nan 8.240 nan 0.000 0.446 73 E N 0.408 120.665 120.200 0.094 0.000 2.479 73 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 73 E C 0.138 176.910 176.600 0.287 0.000 1.049 73 E CA 0.306 56.803 56.400 0.161 0.000 0.870 73 E CB -0.050 29.752 29.700 0.169 0.000 0.944 73 E HN 0.602 nan 8.360 nan 0.000 0.492 74 H N -0.331 118.780 119.070 0.067 0.000 2.589 74 H HA 0.358 4.914 4.556 -0.000 0.000 0.351 74 H C -1.461 174.018 175.328 0.251 0.000 1.074 74 H CA -0.641 55.488 56.048 0.135 0.000 1.203 74 H CB 1.653 31.476 29.762 0.102 0.000 1.558 74 H HN 0.029 nan 8.280 nan 0.000 0.522 75 F N 5.070 125.121 119.950 0.168 0.000 2.593 75 F HA 0.216 4.743 4.527 0.000 0.000 0.336 75 F C -2.544 173.476 175.800 0.366 0.000 1.491 75 F CA -2.121 56.013 58.000 0.223 0.000 1.114 75 F CB 1.107 40.213 39.000 0.176 0.000 1.468 75 F HN 0.318 nan 8.300 nan 0.000 0.579 76 P HA 0.016 nan 4.420 nan 0.000 0.268 76 P C -0.778 176.408 177.300 -0.189 0.000 1.204 76 P CA 0.190 63.350 63.100 0.100 0.000 0.768 76 P CB 2.013 33.754 31.700 0.069 0.000 0.842 77 L N 3.615 124.583 121.223 -0.425 0.000 2.317 77 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 77 L C -0.285 176.249 176.870 -0.560 0.000 1.024 77 L CA 0.078 54.410 54.840 -0.845 0.000 0.810 77 L CB 1.493 42.502 42.059 -1.751 0.000 1.240 77 L HN 0.301 nan 8.230 nan 0.000 0.427 78 T N 5.379 119.640 114.554 -0.488 0.000 2.863 78 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 78 T C -1.027 173.464 174.700 -0.348 0.000 1.009 78 T CA -0.516 61.378 62.100 -0.343 0.000 0.989 78 T CB 1.603 70.332 68.868 -0.231 0.000 1.004 78 T HN 0.239 nan 8.240 nan 0.000 0.455 79 L N 3.410 124.447 121.223 -0.311 0.000 2.319 79 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 79 L C 1.271 178.039 176.870 -0.170 0.000 1.005 79 L CA -0.337 54.329 54.840 -0.289 0.000 0.828 79 L CB 1.609 43.425 42.059 -0.405 0.000 1.227 79 L HN 0.730 nan 8.230 nan 0.000 0.415 80 E N 1.189 121.317 120.200 -0.120 0.000 2.208 80 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 80 E C 0.425 177.008 176.600 -0.028 0.000 0.988 80 E CA 0.541 56.902 56.400 -0.066 0.000 0.828 80 E CB 0.568 30.239 29.700 -0.048 0.000 0.763 80 E HN 0.393 nan 8.360 nan 0.000 0.478 81 S N -0.035 115.662 115.700 -0.007 0.000 2.721 81 S HA 0.496 4.966 4.470 -0.000 0.000 0.264 81 S C -0.789 173.881 174.600 0.117 0.000 1.161 81 S CA -0.460 57.767 58.200 0.045 0.000 1.113 81 S CB 0.682 63.913 63.200 0.053 0.000 1.079 81 S HN 0.170 nan 8.310 nan 0.000 0.479 82 A N 5.102 127.987 122.820 0.109 0.000 2.548 82 A HA 0.504 4.824 4.320 -0.000 0.000 0.247 82 A C 0.591 178.300 177.584 0.208 0.000 1.067 82 A CA 0.079 52.237 52.037 0.202 0.000 0.757 82 A CB -0.024 19.054 19.000 0.129 0.000 0.996 82 A HN 0.906 nan 8.150 nan 0.000 0.504 83 R N 2.020 122.673 120.500 0.255 0.000 2.725 83 R HA 0.531 4.871 4.340 -0.000 0.000 0.277 83 R C -2.887 173.378 176.300 -0.059 0.000 0.987 83 R CA -1.841 54.263 56.100 0.005 0.000 0.901 83 R CB 0.884 31.126 30.300 -0.097 0.000 1.207 83 R HN 0.282 nan 8.270 nan 0.000 0.463 84 P HA -0.257 nan 4.420 nan 0.000 0.218 84 P C 1.069 178.375 177.300 0.011 0.000 1.150 84 P CA 2.120 65.245 63.100 0.041 0.000 0.841 84 P CB 0.104 31.830 31.700 0.044 0.000 0.784 85 S N -2.475 113.163 115.700 -0.105 0.000 2.507 85 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 85 S C 1.444 176.027 174.600 -0.028 0.000 0.988 85 S CA 0.800 58.946 58.200 -0.090 0.000 0.944 85 S CB -1.533 61.588 63.200 -0.131 0.000 0.762 85 S HN 0.400 nan 8.310 nan 0.000 0.526 86 H N 1.028 120.176 119.070 0.130 0.000 2.547 86 H HA 0.162 4.718 4.556 -0.000 0.000 0.266 86 H C 0.124 175.604 175.328 0.254 0.000 0.988 86 H CA 0.355 56.522 56.048 0.198 0.000 1.147 86 H CB -0.079 29.779 29.762 0.160 0.000 1.365 86 H HN 0.259 nan 8.280 nan 0.000 0.589 87 T N 1.015 115.727 114.554 0.263 0.000 2.793 87 T HA 0.202 4.552 4.350 -0.000 0.000 0.289 87 T C 0.160 174.961 174.700 0.169 0.000 0.956 87 T CA 0.185 62.423 62.100 0.231 0.000 1.177 87 T CB 0.421 69.401 68.868 0.187 0.000 0.897 87 T HN 0.273 nan 8.240 nan 0.000 0.533 88 S N 2.348 118.137 115.700 0.149 0.000 2.660 88 S HA 0.316 4.786 4.470 -0.000 0.000 0.264 88 S C -2.089 172.465 174.600 -0.076 0.000 1.131 88 S CA -0.888 57.288 58.200 -0.039 0.000 0.846 88 S CB 1.226 64.274 63.200 -0.254 0.000 1.151 88 S HN 0.705 nan 8.310 nan 0.000 0.486 89 Q N 0.692 120.380 119.800 -0.187 0.000 2.282 89 Q HA 0.551 4.891 4.340 -0.000 0.000 0.260 89 Q C -1.959 173.898 176.000 -0.239 0.000 0.964 89 Q CA -0.476 55.261 55.803 -0.109 0.000 0.880 89 Q CB 1.065 29.770 28.738 -0.055 0.000 1.286 89 Q HN 0.660 nan 8.270 nan 0.000 0.445 90 Y N 3.289 123.686 120.300 0.162 0.000 2.328 90 Y HA 0.409 4.959 4.550 -0.000 0.000 0.333 90 Y C -0.617 175.498 175.900 0.358 0.000 0.958 90 Y CA -0.590 57.699 58.100 0.315 0.000 1.167 90 Y CB 1.228 39.887 38.460 0.331 0.000 1.151 90 Y HN 0.448 nan 8.280 nan 0.000 0.470 91 L N 3.928 125.435 121.223 0.473 0.000 2.305 91 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 91 L C -0.420 176.551 176.870 0.169 0.000 1.013 91 L CA -0.569 54.447 54.840 0.292 0.000 0.819 91 L CB 1.327 43.545 42.059 0.265 0.000 1.227 91 L HN 0.691 nan 8.230 nan 0.000 0.417 92 c N 3.472 121.926 118.600 -0.244 0.000 2.459 92 c HA 0.902 5.472 4.570 -0.000 0.000 0.374 92 c C 0.411 174.406 174.090 -0.159 0.000 1.241 92 c CA -0.220 55.769 56.329 -0.566 0.000 2.352 92 c CB 0.437 42.462 42.510 -0.809 0.000 2.490 92 c HN 0.927 nan 8.230 nan 0.000 0.583 93 A N 3.142 125.900 122.820 -0.102 0.000 2.594 93 A HA 0.822 5.142 4.320 -0.000 0.000 0.295 93 A C -0.616 177.042 177.584 0.123 0.000 1.071 93 A CA -0.069 51.897 52.037 -0.119 0.000 0.685 93 A CB 1.490 20.220 19.000 -0.450 0.000 1.285 93 A HN 1.524 nan 8.150 nan 0.000 0.405 94 S N 0.206 115.974 115.700 0.112 0.000 2.599 94 S HA 0.895 5.365 4.470 -0.000 0.000 0.294 94 S C -0.552 174.224 174.600 0.294 0.000 1.094 94 S CA -0.409 57.923 58.200 0.220 0.000 0.931 94 S CB 1.905 65.227 63.200 0.203 0.000 1.093 94 S HN 1.072 nan 8.310 nan 0.000 0.488 95 S N 0.075 115.940 115.700 0.275 0.000 2.521 95 S HA 0.939 5.409 4.470 -0.000 0.000 0.295 95 S C -0.115 174.493 174.600 0.013 0.000 1.098 95 S CA -0.249 58.076 58.200 0.209 0.000 0.999 95 S CB 1.379 64.761 63.200 0.303 0.000 1.034 95 S HN 1.356 nan 8.310 nan 0.000 0.483 96 G N 1.180 109.928 108.800 -0.087 0.000 2.495 96 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 96 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 96 G C -1.798 172.955 174.900 -0.244 0.000 1.397 96 G CA -0.771 44.150 45.100 -0.298 0.000 0.790 96 G HN 0.559 nan 8.290 nan 0.000 0.486 97 L N 0.099 121.059 121.223 -0.439 0.000 2.482 97 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 97 L C 1.249 178.030 176.870 -0.148 0.000 1.228 97 L CA 1.488 56.017 54.840 -0.519 0.000 0.827 97 L CB 0.546 42.325 42.059 -0.465 0.000 1.099 97 L HN 1.249 nan 8.230 nan 0.000 0.494 98 R N 1.458 121.874 120.500 -0.141 0.000 3.147 98 R HA 0.332 4.672 4.340 -0.000 0.000 0.139 98 R C 0.906 177.183 176.300 -0.037 0.000 0.919 98 R CA 0.402 56.489 56.100 -0.022 0.000 0.577 98 R CB -1.162 29.096 30.300 -0.069 0.000 0.955 98 R HN 0.589 nan 8.270 nan 0.000 0.377 99 D N 0.793 121.173 120.400 -0.032 0.000 2.219 99 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 99 D C 0.830 177.106 176.300 -0.039 0.000 0.970 99 D CA 1.541 55.525 54.000 -0.027 0.000 0.851 99 D CB 0.159 40.945 40.800 -0.023 0.000 0.943 99 D HN 0.484 nan 8.370 nan 0.000 0.488 100 R N -1.431 119.034 120.500 -0.058 0.000 3.151 100 R HA 0.608 4.947 4.340 -0.000 0.000 0.231 100 R C 1.001 177.251 176.300 -0.084 0.000 1.511 100 R CA -0.668 55.399 56.100 -0.056 0.000 1.047 100 R CB 0.042 30.316 30.300 -0.043 0.000 1.565 100 R HN -0.202 nan 8.270 nan 0.000 0.513 101 G N 0.625 109.389 108.800 -0.060 0.000 3.332 101 G HA2 0.235 4.195 3.960 -0.000 0.000 0.242 101 G HA3 0.235 4.195 3.960 -0.000 0.000 0.242 101 G C -0.587 174.282 174.900 -0.052 0.000 1.276 101 G CA 0.007 45.072 45.100 -0.059 0.000 0.988 101 G HN 0.056 nan 8.290 nan 0.000 0.517 102 L N -0.248 120.918 121.223 -0.095 0.000 2.342 102 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 102 L C -0.262 176.519 176.870 -0.148 0.000 1.008 102 L CA -1.897 52.924 54.840 -0.033 0.000 0.818 102 L CB 1.313 43.364 42.059 -0.014 0.000 1.296 102 L HN 0.120 nan 8.230 nan 0.000 0.427 106 Q N 0.705 120.370 119.800 -0.224 0.000 2.259 106 Q HA 0.368 4.708 4.340 -0.000 0.000 0.246 106 Q C -1.208 174.577 176.000 -0.359 0.000 0.920 106 Q CA 0.002 55.643 55.803 -0.270 0.000 0.895 106 Q CB 0.878 29.393 28.738 -0.372 0.000 1.220 106 Q HN 0.367 nan 8.270 nan 0.000 0.439 107 Y N 1.302 121.493 120.300 -0.181 0.000 2.326 107 Y HA 0.332 4.882 4.550 0.000 0.000 0.329 107 Y C -0.862 174.921 175.900 -0.195 0.000 0.973 107 Y CA -0.548 57.501 58.100 -0.084 0.000 1.162 107 Y CB 0.908 39.354 38.460 -0.023 0.000 1.147 107 Y HN 0.485 nan 8.280 nan 0.000 0.456 108 F N 1.647 121.620 119.950 0.038 0.000 2.404 108 F HA 0.587 5.114 4.527 -0.000 0.000 0.339 108 F C 1.095 176.869 175.800 -0.043 0.000 1.105 108 F CA -0.638 57.347 58.000 -0.026 0.000 1.087 108 F CB 1.239 40.181 39.000 -0.097 0.000 1.143 108 F HN 0.576 nan 8.300 nan 0.000 0.491 109 G N 2.616 111.467 108.800 0.086 0.000 2.651 109 G HA2 0.297 4.257 3.960 -0.000 0.000 0.260 109 G HA3 0.297 4.257 3.960 -0.000 0.000 0.260 109 G C -2.006 172.905 174.900 0.017 0.000 1.216 109 G CA -1.097 43.999 45.100 -0.007 0.000 0.913 109 G HN 0.453 nan 8.290 nan 0.000 0.535 110 P HA 0.156 nan 4.420 nan 0.000 0.225 110 P C 0.865 178.135 177.300 -0.049 0.000 1.156 110 P CA 1.320 64.397 63.100 -0.038 0.000 0.787 110 P CB 0.136 31.806 31.700 -0.048 0.000 0.802 111 G N -1.681 107.106 108.800 -0.023 0.000 2.663 111 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 111 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 111 G C -0.869 174.009 174.900 -0.037 0.000 1.246 111 G CA -0.831 44.270 45.100 0.002 0.000 0.795 111 G HN 0.042 nan 8.290 nan 0.000 0.627 112 T N 2.522 117.107 114.554 0.053 0.000 2.812 112 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 112 T C 0.209 174.911 174.700 0.004 0.000 0.990 112 T CA -0.762 61.333 62.100 -0.008 0.000 0.960 112 T CB 1.385 70.316 68.868 0.104 0.000 0.948 112 T HN 0.574 nan 8.240 nan 0.000 0.438 113 R N 2.640 123.022 120.500 -0.198 0.000 2.202 113 R HA 0.432 4.772 4.340 -0.000 0.000 0.334 113 R C -0.908 175.366 176.300 -0.043 0.000 1.036 113 R CA -0.764 55.261 56.100 -0.125 0.000 0.878 113 R CB 1.021 31.166 30.300 -0.259 0.000 1.067 113 R HN 0.397 nan 8.270 nan 0.000 0.457 114 L N 2.354 123.672 121.223 0.158 0.000 2.341 114 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 114 L C -0.782 176.261 176.870 0.289 0.000 1.005 114 L CA 0.049 55.020 54.840 0.219 0.000 0.818 114 L CB 2.220 44.439 42.059 0.268 0.000 1.259 114 L HN 0.450 nan 8.230 nan 0.000 0.418 115 T N 4.563 119.310 114.554 0.322 0.000 2.847 115 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 115 T C -0.700 174.136 174.700 0.226 0.000 0.998 115 T CA -0.401 61.857 62.100 0.263 0.000 0.967 115 T CB 1.322 70.282 68.868 0.153 0.000 0.954 115 T HN 0.330 nan 8.240 nan 0.000 0.441 116 V N 3.784 123.830 119.914 0.220 0.000 2.364 116 V HA 0.472 4.592 4.120 -0.000 0.000 0.272 116 V C 0.814 177.039 176.094 0.218 0.000 1.036 116 V CA -0.426 61.995 62.300 0.202 0.000 0.880 116 V CB 1.173 33.109 31.823 0.188 0.000 0.991 116 V HN 0.954 nan 8.190 nan 0.000 0.460 117 T N 2.678 117.375 114.554 0.239 0.000 2.944 117 T HA 0.339 4.689 4.350 -0.000 0.000 0.284 117 T C 0.967 175.769 174.700 0.169 0.000 1.010 117 T CA -0.384 61.878 62.100 0.270 0.000 1.025 117 T CB 1.712 70.826 68.868 0.410 0.000 1.079 117 T HN 0.752 nan 8.240 nan 0.000 0.516 118 E N 0.833 121.107 120.200 0.124 0.000 2.072 118 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 118 E C 0.199 176.847 176.600 0.080 0.000 0.982 118 E CA 0.900 57.348 56.400 0.080 0.000 0.803 118 E CB 0.265 29.992 29.700 0.045 0.000 0.755 118 E HN 0.545 nan 8.360 nan 0.000 0.453 119 D N -1.691 118.766 120.400 0.095 0.000 2.661 119 D HA 0.157 4.797 4.640 -0.000 0.000 0.228 119 D C 0.324 176.714 176.300 0.149 0.000 1.183 119 D CA -0.414 53.641 54.000 0.092 0.000 0.844 119 D CB 1.571 42.402 40.800 0.052 0.000 1.555 119 D HN -0.081 nan 8.370 nan 0.000 0.453 120 L N 2.091 123.411 121.223 0.162 0.000 2.395 120 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 120 L C 2.279 179.349 176.870 0.333 0.000 1.130 120 L CA 0.527 55.525 54.840 0.262 0.000 0.826 120 L CB -0.140 42.097 42.059 0.296 0.000 0.941 120 L HN 0.398 nan 8.230 nan 0.000 0.451 121 K N -0.727 119.769 120.400 0.159 0.000 2.362 121 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 121 K C 1.137 177.830 176.600 0.155 0.000 1.046 121 K CA 1.062 57.403 56.287 0.090 0.000 0.952 121 K CB -0.248 32.212 32.500 -0.067 0.000 0.753 121 K HN 0.252 nan 8.250 nan 0.000 0.466 122 N N 1.245 120.068 118.700 0.203 0.000 2.459 122 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 122 N C -0.020 175.757 175.510 0.445 0.000 1.046 122 N CA 0.375 53.581 53.050 0.261 0.000 0.904 122 N CB -0.001 38.508 38.487 0.036 0.000 0.964 122 N HN -0.004 nan 8.380 nan 0.000 0.444 123 V N 2.022 122.153 119.914 0.362 0.000 2.470 123 V HA 0.139 4.259 4.120 -0.000 0.000 0.276 123 V C -0.290 175.861 176.094 0.096 0.000 1.040 123 V CA 0.159 62.701 62.300 0.403 0.000 1.008 123 V CB -0.410 31.598 31.823 0.309 0.000 0.990 123 V HN -0.034 nan 8.190 nan 0.000 0.477 124 F N 6.159 126.275 119.950 0.277 0.000 2.578 124 F HA 0.561 5.087 4.527 -0.000 0.000 0.311 124 F C -2.268 173.345 175.800 -0.312 0.000 1.094 124 F CA -2.282 55.749 58.000 0.053 0.000 0.923 124 F CB 2.814 41.856 39.000 0.069 0.000 1.230 124 F HN 0.311 nan 8.300 nan 0.000 0.450 125 P HA 0.221 nan 4.420 nan 0.000 0.277 125 P C -2.792 174.285 177.300 -0.373 0.000 1.240 125 P CA -1.797 60.773 63.100 -0.882 0.000 0.798 125 P CB 0.537 31.967 31.700 -0.451 0.000 0.979 126 P HA 0.204 nan 4.420 nan 0.000 0.275 126 P C -0.283 177.002 177.300 -0.026 0.000 1.227 126 P CA 0.134 63.221 63.100 -0.021 0.000 0.781 126 P CB 0.853 32.475 31.700 -0.130 0.000 0.906 127 E N 0.779 121.007 120.200 0.047 0.000 2.266 127 E HA 0.385 4.735 4.350 -0.000 0.000 0.277 127 E C -0.661 175.963 176.600 0.040 0.000 1.018 127 E CA -0.836 55.581 56.400 0.028 0.000 0.840 127 E CB 1.211 30.933 29.700 0.037 0.000 1.082 127 E HN 0.193 nan 8.360 nan 0.000 0.395 128 V N 1.725 121.643 119.914 0.007 0.000 2.588 128 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 128 V C -0.563 175.524 176.094 -0.010 0.000 1.042 128 V CA -0.717 61.583 62.300 -0.001 0.000 0.877 128 V CB 1.641 33.432 31.823 -0.053 0.000 0.996 128 V HN 0.763 nan 8.190 nan 0.000 0.425 129 A N 3.843 126.671 122.820 0.014 0.000 2.449 129 A HA 0.906 5.226 4.320 -0.000 0.000 0.302 129 A C -1.186 176.364 177.584 -0.056 0.000 1.048 129 A CA -0.599 51.387 52.037 -0.084 0.000 0.708 129 A CB 2.046 20.936 19.000 -0.182 0.000 1.274 129 A HN 0.645 nan 8.150 nan 0.000 0.410 130 V N 1.981 121.813 119.914 -0.138 0.000 2.435 130 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 130 V C -1.107 174.901 176.094 -0.144 0.000 1.030 130 V CA -0.189 62.122 62.300 0.019 0.000 0.881 130 V CB 0.972 32.861 31.823 0.110 0.000 0.983 130 V HN 0.681 nan 8.190 nan 0.000 0.445 131 F N 2.442 122.442 119.950 0.082 0.000 2.427 131 F HA 0.480 5.007 4.527 -0.000 0.000 0.346 131 F C 0.722 176.504 175.800 -0.030 0.000 1.120 131 F CA -0.646 57.376 58.000 0.036 0.000 1.033 131 F CB 1.220 40.234 39.000 0.024 0.000 1.126 131 F HN 0.459 nan 8.300 nan 0.000 0.462 132 E N 3.956 124.210 120.200 0.089 0.000 2.301 132 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 132 E C -2.241 174.246 176.600 -0.189 0.000 1.030 132 E CA -1.947 54.398 56.400 -0.091 0.000 0.852 132 E CB 0.487 30.256 29.700 0.116 0.000 1.060 132 E HN 0.276 nan 8.360 nan 0.000 0.401 133 P HA -0.109 nan 4.420 nan 0.000 0.266 133 P C -0.483 176.703 177.300 -0.189 0.000 1.186 133 P CA 0.263 63.102 63.100 -0.435 0.000 0.767 133 P CB 0.483 31.700 31.700 -0.805 0.000 0.820 134 S N 1.313 116.940 115.700 -0.122 0.000 2.531 134 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 134 S C 1.384 175.970 174.600 -0.024 0.000 1.305 134 S CA -0.321 57.851 58.200 -0.048 0.000 1.058 134 S CB 0.270 63.443 63.200 -0.045 0.000 0.899 134 S HN 0.360 nan 8.310 nan 0.000 0.493 135 E N 4.494 124.707 120.200 0.022 0.000 2.085 135 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 135 E C 2.093 178.717 176.600 0.041 0.000 0.994 135 E CA 1.851 58.282 56.400 0.052 0.000 0.801 135 E CB -0.498 29.242 29.700 0.066 0.000 0.743 135 E HN 0.811 nan 8.360 nan 0.000 0.453 136 A N 0.588 123.420 122.820 0.021 0.000 1.978 136 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 136 A C 2.167 179.769 177.584 0.030 0.000 1.170 136 A CA 1.870 53.916 52.037 0.014 0.000 0.636 136 A CB -0.600 18.386 19.000 -0.024 0.000 0.810 136 A HN 0.390 nan 8.150 nan 0.000 0.448 137 E N -0.255 119.951 120.200 0.009 0.000 2.072 137 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 137 E C 1.878 178.508 176.600 0.051 0.000 0.985 137 E CA 1.286 57.698 56.400 0.019 0.000 0.801 137 E CB -0.190 29.487 29.700 -0.038 0.000 0.750 137 E HN 0.708 nan 8.360 nan 0.000 0.452 138 I N 0.893 121.488 120.570 0.042 0.000 2.252 138 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 138 I C 2.563 178.727 176.117 0.078 0.000 1.102 138 I CA 1.313 62.653 61.300 0.065 0.000 1.385 138 I CB -0.244 37.816 38.000 0.100 0.000 1.064 138 I HN 0.115 nan 8.210 nan 0.000 0.414 139 S N -1.207 114.544 115.700 0.086 0.000 2.562 139 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 139 S C 1.811 176.475 174.600 0.105 0.000 0.975 139 S CA 0.364 58.615 58.200 0.084 0.000 0.918 139 S CB -0.414 62.834 63.200 0.079 0.000 0.772 139 S HN 0.518 nan 8.310 nan 0.000 0.531 140 H N 1.179 120.255 119.070 0.010 0.000 2.430 140 H HA 0.085 4.641 4.556 -0.000 0.000 0.297 140 H C 2.030 177.359 175.328 0.001 0.000 1.016 140 H CA 1.743 57.793 56.048 0.004 0.000 1.294 140 H CB 0.351 30.112 29.762 -0.002 0.000 1.465 140 H HN 0.653 nan 8.280 nan 0.000 0.547 141 T N -2.109 112.485 114.554 0.066 0.000 3.037 141 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 141 T C 1.048 175.748 174.700 -0.000 0.000 1.073 141 T CA 0.668 62.774 62.100 0.010 0.000 1.091 141 T CB 0.300 69.194 68.868 0.043 0.000 0.935 141 T HN 0.192 nan 8.240 nan 0.000 0.488 142 Q N 0.227 120.039 119.800 0.021 0.000 2.460 142 Q HA -0.136 4.204 4.340 -0.000 0.000 0.248 142 Q C -0.657 175.366 176.000 0.038 0.000 0.847 142 Q CA 1.040 56.863 55.803 0.033 0.000 1.214 142 Q CB -1.924 26.826 28.738 0.020 0.000 1.523 142 Q HN 0.736 nan 8.270 nan 0.000 0.602 143 K N -0.988 119.426 120.400 0.023 0.000 2.395 143 K HA 0.875 5.195 4.320 -0.000 0.000 0.247 143 K C -1.128 175.453 176.600 -0.031 0.000 0.973 143 K CA -0.343 55.947 56.287 0.005 0.000 0.828 143 K CB 1.973 34.463 32.500 -0.017 0.000 1.272 143 K HN 0.101 nan 8.250 nan 0.000 0.439 144 A N 1.214 123.990 122.820 -0.075 0.000 2.343 144 A HA 0.528 4.848 4.320 -0.000 0.000 0.308 144 A C -0.912 176.503 177.584 -0.282 0.000 1.092 144 A CA -0.590 51.318 52.037 -0.214 0.000 0.751 144 A CB 1.279 20.091 19.000 -0.314 0.000 1.203 144 A HN 0.531 nan 8.150 nan 0.000 0.452 145 T N 3.222 117.593 114.554 -0.305 0.000 2.758 145 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 145 T C -0.307 174.174 174.700 -0.365 0.000 0.981 145 T CA -0.022 61.901 62.100 -0.295 0.000 0.965 145 T CB 0.366 69.121 68.868 -0.189 0.000 0.927 145 T HN 0.453 nan 8.240 nan 0.000 0.448 146 L N 3.715 124.684 121.223 -0.425 0.000 2.275 146 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 146 L C -0.352 176.460 176.870 -0.096 0.000 1.046 146 L CA -0.787 53.846 54.840 -0.346 0.000 0.805 146 L CB 1.292 43.043 42.059 -0.513 0.000 1.193 146 L HN 0.331 nan 8.230 nan 0.000 0.426 147 V N 2.709 122.703 119.914 0.133 0.000 2.417 147 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 147 V C -0.378 175.998 176.094 0.470 0.000 1.024 147 V CA -0.603 61.856 62.300 0.264 0.000 0.861 147 V CB 1.808 33.689 31.823 0.097 0.000 0.985 147 V HN 0.881 nan 8.190 nan 0.000 0.436 148 c N 6.968 125.854 118.600 0.476 0.000 2.382 148 c HA 0.842 5.412 4.570 -0.000 0.000 0.327 148 c C -0.816 173.402 174.090 0.213 0.000 1.250 148 c CA -0.500 55.997 56.329 0.279 0.000 1.707 148 c CB 0.574 43.024 42.510 -0.100 0.000 2.272 148 c HN 0.772 nan 8.230 nan 0.000 0.506 149 L N 5.194 126.557 121.223 0.233 0.000 2.376 149 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 149 L C 0.172 177.141 176.870 0.165 0.000 0.987 149 L CA 0.021 54.987 54.840 0.209 0.000 0.828 149 L CB 1.527 43.761 42.059 0.292 0.000 1.249 149 L HN 0.879 nan 8.230 nan 0.000 0.409 150 A N 2.283 125.208 122.820 0.175 0.000 2.258 150 A HA 0.791 5.111 4.320 -0.000 0.000 0.316 150 A C -0.082 177.737 177.584 0.392 0.000 1.279 150 A CA -0.265 51.902 52.037 0.217 0.000 0.876 150 A CB 0.451 19.518 19.000 0.110 0.000 1.170 150 A HN 0.660 nan 8.150 nan 0.000 0.520 151 T N -1.044 113.688 114.554 0.298 0.000 2.916 151 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 151 T C 0.741 175.536 174.700 0.159 0.000 1.055 151 T CA 0.022 62.234 62.100 0.188 0.000 1.009 151 T CB 1.463 70.388 68.868 0.096 0.000 1.118 151 T HN 2.306 nan 8.240 nan 0.000 0.497 152 G N 1.374 110.162 108.800 -0.019 0.000 2.198 152 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 152 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 152 G C -0.183 174.736 174.900 0.031 0.000 1.025 152 G CA 0.387 45.442 45.100 -0.075 0.000 0.769 152 G HN 1.314 nan 8.290 nan 0.000 0.507 153 F N -1.342 118.659 119.950 0.085 0.000 2.425 153 F HA 0.855 5.382 4.527 -0.000 0.000 0.331 153 F C -0.284 175.756 175.800 0.400 0.000 1.085 153 F CA -2.735 55.349 58.000 0.140 0.000 1.028 153 F CB 1.249 40.273 39.000 0.040 0.000 1.177 153 F HN 0.150 nan 8.300 nan 0.000 0.487 154 Y N 3.595 124.193 120.300 0.497 0.000 2.442 154 Y HA 0.507 5.057 4.550 -0.000 0.000 0.330 154 Y C -2.953 173.268 175.900 0.535 0.000 1.100 154 Y CA -2.443 55.946 58.100 0.482 0.000 1.034 154 Y CB 2.476 41.129 38.460 0.321 0.000 1.285 154 Y HN 0.533 nan 8.280 nan 0.000 0.440 155 P HA 0.126 nan 4.420 nan 0.000 0.279 155 P C -0.812 176.338 177.300 -0.251 0.000 1.276 155 P CA -0.192 62.389 63.100 -0.865 0.000 0.801 155 P CB 0.906 31.863 31.700 -1.238 0.000 1.127 156 D N -0.889 119.249 120.400 -0.438 0.000 2.767 156 D HA -0.021 4.619 4.640 -0.000 0.000 0.231 156 D C -0.519 175.752 176.300 -0.049 0.000 1.105 156 D CA 0.088 53.966 54.000 -0.203 0.000 1.024 156 D CB -1.602 38.705 40.800 -0.823 0.000 1.123 156 D HN 0.448 nan 8.370 nan 0.000 0.470 157 H N -0.334 118.661 119.070 -0.125 0.000 2.632 157 H HA 0.498 5.054 4.556 -0.000 0.000 0.258 157 H C -0.836 174.199 175.328 -0.489 0.000 1.278 157 H CA -0.915 54.809 56.048 -0.539 0.000 1.352 157 H CB 1.119 30.530 29.762 -0.585 0.000 1.418 157 H HN -0.014 nan 8.280 nan 0.000 0.513 158 V N 2.775 122.520 119.914 -0.281 0.000 2.888 158 V HA 0.203 4.323 4.120 -0.000 0.000 0.309 158 V C -0.710 175.350 176.094 -0.057 0.000 1.114 158 V CA -0.734 61.471 62.300 -0.159 0.000 0.940 158 V CB 2.804 34.422 31.823 -0.341 0.000 1.021 158 V HN 0.712 nan 8.190 nan 0.000 0.426 159 E N 3.545 123.755 120.200 0.018 0.000 2.218 159 E HA 0.571 4.921 4.350 -0.000 0.000 0.263 159 E C -1.311 175.308 176.600 0.031 0.000 0.879 159 E CA -0.396 56.051 56.400 0.078 0.000 0.762 159 E CB 2.611 32.426 29.700 0.191 0.000 1.166 159 E HN 0.511 nan 8.360 nan 0.000 0.415 160 L N 2.736 123.971 121.223 0.021 0.000 2.317 160 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 160 L C -0.901 175.973 176.870 0.006 0.000 1.024 160 L CA -0.213 54.611 54.840 -0.026 0.000 0.810 160 L CB 1.199 43.222 42.059 -0.058 0.000 1.240 160 L HN 0.673 nan 8.230 nan 0.000 0.427 161 S N 1.552 117.239 115.700 -0.022 0.000 2.556 161 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 161 S C -1.739 172.834 174.600 -0.045 0.000 1.135 161 S CA -0.853 57.350 58.200 0.004 0.000 0.858 161 S CB 0.968 64.217 63.200 0.082 0.000 1.114 161 S HN 0.522 nan 8.310 nan 0.000 0.468 162 W N 0.709 121.986 121.300 -0.039 0.000 2.478 162 W HA 0.667 5.327 4.660 -0.000 0.000 0.318 162 W C -1.382 175.082 176.519 -0.092 0.000 1.062 162 W CA -0.172 57.194 57.345 0.036 0.000 1.210 162 W CB 1.232 30.694 29.460 0.003 0.000 1.325 162 W HN 0.660 nan 8.180 nan 0.000 0.496 163 W N 3.500 124.901 121.300 0.169 0.000 2.424 163 W HA 0.552 5.212 4.660 0.000 0.000 0.318 163 W C -1.072 175.480 176.519 0.055 0.000 1.016 163 W CA -1.017 56.369 57.345 0.067 0.000 1.268 163 W CB 0.907 30.368 29.460 0.001 0.000 1.297 163 W HN -0.162 nan 8.180 nan 0.000 0.428 164 V N 5.471 125.504 119.914 0.198 0.000 2.364 164 V HA 0.157 4.277 4.120 -0.000 0.000 0.272 164 V C 0.372 176.505 176.094 0.064 0.000 1.036 164 V CA -0.675 61.679 62.300 0.091 0.000 0.880 164 V CB 0.730 32.635 31.823 0.137 0.000 0.991 164 V HN 0.719 nan 8.190 nan 0.000 0.460 165 N N 4.491 123.180 118.700 -0.019 0.000 2.725 165 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 165 N C 1.118 176.695 175.510 0.112 0.000 1.103 165 N CA 1.282 54.352 53.050 0.033 0.000 0.707 165 N CB -1.073 37.431 38.487 0.027 0.000 1.043 165 N HN 1.417 nan 8.380 nan 0.000 0.553 166 G N -1.167 107.741 108.800 0.179 0.000 2.176 166 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 166 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 166 G C -0.092 175.025 174.900 0.361 0.000 0.979 166 G CA 0.796 46.033 45.100 0.228 0.000 0.641 166 G HN 0.496 nan 8.290 nan 0.000 0.530 167 K N 0.471 121.053 120.400 0.303 0.000 2.345 167 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 167 K C -0.268 176.316 176.600 -0.026 0.000 0.934 167 K CA -0.748 55.656 56.287 0.194 0.000 0.801 167 K CB 2.119 34.669 32.500 0.084 0.000 1.137 167 K HN 0.233 nan 8.250 nan 0.000 0.424 168 E N 2.756 122.644 120.200 -0.520 0.000 2.344 168 E HA 0.093 4.443 4.350 -0.000 0.000 0.270 168 E C -0.592 175.667 176.600 -0.569 0.000 1.021 168 E CA -0.380 55.382 56.400 -1.064 0.000 0.887 168 E CB 0.850 29.535 29.700 -1.691 0.000 0.997 168 E HN 0.382 nan 8.360 nan 0.000 0.429 169 V N 2.613 122.243 119.914 -0.473 0.000 2.769 169 V HA 0.388 4.508 4.120 -0.000 0.000 0.312 169 V C 0.210 176.032 176.094 -0.453 0.000 1.058 169 V CA -0.436 61.674 62.300 -0.315 0.000 0.952 169 V CB 1.801 33.548 31.823 -0.127 0.000 1.019 169 V HN 0.806 nan 8.190 nan 0.000 0.445 170 H N 0.462 119.487 119.070 -0.074 0.000 2.927 170 H HA 0.325 4.881 4.556 0.000 0.000 0.255 170 H C 1.041 176.338 175.328 -0.052 0.000 0.974 170 H CA 0.279 56.299 56.048 -0.047 0.000 1.199 170 H CB 0.979 30.711 29.762 -0.051 0.000 1.447 170 H HN 0.658 nan 8.280 nan 0.000 0.467 171 S N 0.015 115.734 115.700 0.032 0.000 2.560 171 S HA 0.237 4.707 4.470 -0.000 0.000 0.284 171 S C 1.186 175.742 174.600 -0.073 0.000 1.327 171 S CA 0.748 58.934 58.200 -0.025 0.000 1.055 171 S CB 0.410 63.578 63.200 -0.053 0.000 0.868 171 S HN 0.747 nan 8.310 nan 0.000 0.506 172 G N 1.791 110.546 108.800 -0.074 0.000 2.269 172 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.277 172 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.277 172 G C 0.019 174.832 174.900 -0.145 0.000 1.008 172 G CA 0.477 45.513 45.100 -0.107 0.000 0.774 172 G HN 0.649 nan 8.290 nan 0.000 0.511 173 V N -0.068 119.790 119.914 -0.094 0.000 2.581 173 V HA 0.786 4.906 4.120 -0.000 0.000 0.303 173 V C 0.560 176.666 176.094 0.020 0.000 1.041 173 V CA -0.164 62.090 62.300 -0.078 0.000 0.907 173 V CB 1.934 33.756 31.823 -0.002 0.000 0.994 173 V HN 1.250 nan 8.190 nan 0.000 0.442 174 C N 2.050 121.389 119.300 0.066 0.000 3.181 174 C HA 0.813 5.273 4.460 -0.000 0.000 0.362 174 C C -0.515 174.560 174.990 0.142 0.000 1.125 174 C CA -0.354 58.720 59.018 0.094 0.000 1.265 174 C CB 1.053 28.822 27.740 0.047 0.000 1.632 174 C HN 0.827 nan 8.230 nan 0.000 0.525 175 T N 2.812 117.446 114.554 0.132 0.000 2.863 175 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 175 T C -0.868 173.891 174.700 0.097 0.000 1.009 175 T CA -0.223 61.957 62.100 0.134 0.000 0.989 175 T CB 1.305 70.254 68.868 0.134 0.000 1.004 175 T HN 0.805 nan 8.240 nan 0.000 0.455 176 D N 4.155 124.612 120.400 0.095 0.000 2.533 176 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 176 D C -1.024 175.323 176.300 0.077 0.000 1.137 176 D CA -1.025 53.023 54.000 0.080 0.000 0.867 176 D CB 0.968 41.821 40.800 0.088 0.000 1.170 176 D HN 0.278 nan 8.370 nan 0.000 0.474 177 P HA -0.137 nan 4.420 nan 0.000 0.215 177 P C 0.156 177.494 177.300 0.063 0.000 1.157 177 P CA 1.239 64.372 63.100 0.056 0.000 0.868 177 P CB 0.449 32.173 31.700 0.039 0.000 0.788 178 Q N 0.234 120.074 119.800 0.066 0.000 2.322 178 Q HA 0.427 4.767 4.340 -0.000 0.000 0.265 178 Q C -2.479 173.580 176.000 0.098 0.000 0.985 178 Q CA -2.433 53.413 55.803 0.071 0.000 0.849 178 Q CB 0.789 29.566 28.738 0.064 0.000 1.274 178 Q HN 0.163 nan 8.270 nan 0.000 0.449 179 P HA 0.150 nan 4.420 nan 0.000 0.276 179 P C -0.596 176.820 177.300 0.194 0.000 1.230 179 P CA -0.560 62.646 63.100 0.176 0.000 0.776 179 P CB 0.451 32.289 31.700 0.230 0.000 0.888 180 L N 0.310 121.642 121.223 0.183 0.000 2.416 180 L HA 0.570 4.910 4.340 -0.000 0.000 0.262 180 L C 0.006 176.976 176.870 0.165 0.000 1.093 180 L CA -0.494 54.444 54.840 0.164 0.000 0.801 180 L CB 0.391 42.499 42.059 0.082 0.000 1.191 180 L HN 0.116 nan 8.230 nan 0.000 0.459 181 K N 0.928 121.365 120.400 0.063 0.000 2.276 181 K HA 0.173 4.493 4.320 -0.000 0.000 0.283 181 K C 0.440 176.957 176.600 -0.138 0.000 1.044 181 K CA -0.185 56.012 56.287 -0.150 0.000 0.944 181 K CB 1.318 33.718 32.500 -0.167 0.000 1.012 181 K HN 0.687 nan 8.250 nan 0.000 0.472 182 E N 1.739 121.817 120.200 -0.203 0.000 2.152 182 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 182 E C -0.166 176.355 176.600 -0.131 0.000 0.983 182 E CA 1.010 57.321 56.400 -0.149 0.000 0.818 182 E CB 0.296 29.894 29.700 -0.170 0.000 0.758 182 E HN 0.470 nan 8.360 nan 0.000 0.467 183 Q N 0.128 119.832 119.800 -0.159 0.000 2.891 183 Q HA 0.184 4.524 4.340 -0.000 0.000 0.242 183 Q C -2.374 173.554 176.000 -0.120 0.000 0.959 183 Q CA -1.542 54.185 55.803 -0.126 0.000 0.707 183 Q CB 1.572 30.232 28.738 -0.131 0.000 1.283 183 Q HN -0.003 nan 8.270 nan 0.000 0.480 184 P HA -0.096 nan 4.420 nan 0.000 0.236 184 P C 0.698 177.967 177.300 -0.052 0.000 1.172 184 P CA 0.815 63.876 63.100 -0.064 0.000 0.759 184 P CB 0.319 31.998 31.700 -0.036 0.000 0.843 185 A N -1.387 121.398 122.820 -0.060 0.000 2.035 185 A HA 0.148 4.468 4.320 -0.000 0.000 0.208 185 A C 0.805 178.356 177.584 -0.055 0.000 1.206 185 A CA 0.139 52.148 52.037 -0.047 0.000 0.773 185 A CB -0.602 18.373 19.000 -0.042 0.000 0.878 185 A HN 0.146 nan 8.150 nan 0.000 0.469 186 L N 0.860 122.035 121.223 -0.079 0.000 2.397 186 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 186 L C 0.921 177.736 176.870 -0.093 0.000 1.148 186 L CA -0.026 54.760 54.840 -0.089 0.000 0.825 186 L CB 0.140 42.128 42.059 -0.117 0.000 1.117 186 L HN 0.207 nan 8.230 nan 0.000 0.456 187 N N 1.332 119.988 118.700 -0.074 0.000 2.106 187 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 187 N C -0.115 175.355 175.510 -0.067 0.000 1.029 187 N CA 1.256 54.279 53.050 -0.045 0.000 0.848 187 N CB 0.010 38.484 38.487 -0.021 0.000 1.007 187 N HN 0.585 nan 8.380 nan 0.000 0.423 188 D N 0.190 120.485 120.400 -0.176 0.000 3.179 188 D HA 0.063 4.703 4.640 -0.000 0.000 0.267 188 D C -0.321 175.656 176.300 -0.538 0.000 1.348 188 D CA -0.029 53.713 54.000 -0.431 0.000 0.897 188 D CB -0.170 40.278 40.800 -0.587 0.000 1.062 188 D HN -0.045 nan 8.370 nan 0.000 0.494 189 S N 0.557 116.051 115.700 -0.343 0.000 2.558 189 S HA 0.089 4.559 4.470 -0.000 0.000 0.288 189 S C 0.768 175.068 174.600 -0.500 0.000 1.318 189 S CA -0.391 57.579 58.200 -0.382 0.000 1.056 189 S CB 0.742 63.728 63.200 -0.357 0.000 0.853 189 S HN 0.174 nan 8.310 nan 0.000 0.505 190 R N 1.837 122.100 120.500 -0.395 0.000 2.707 190 R HA 0.273 4.613 4.340 -0.000 0.000 0.270 190 R C -0.871 175.080 176.300 -0.581 0.000 1.083 190 R CA 0.041 55.944 56.100 -0.329 0.000 1.182 190 R CB 0.267 30.419 30.300 -0.247 0.000 1.084 190 R HN 0.646 nan 8.270 nan 0.000 0.528 191 Y N -1.151 118.862 120.300 -0.478 0.000 2.598 191 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 191 Y C 0.039 175.387 175.900 -0.920 0.000 1.038 191 Y CA -0.917 56.779 58.100 -0.673 0.000 1.100 191 Y CB 2.122 40.151 38.460 -0.719 0.000 1.281 191 Y HN 0.639 nan 8.280 nan 0.000 0.488 192 A N 1.747 124.427 122.820 -0.234 0.000 2.435 192 A HA 0.848 5.168 4.320 -0.000 0.000 0.304 192 A C -2.178 175.549 177.584 0.240 0.000 1.064 192 A CA -0.652 51.399 52.037 0.022 0.000 0.727 192 A CB 1.645 20.662 19.000 0.027 0.000 1.284 192 A HN 0.653 nan 8.150 nan 0.000 0.415 193 L N 1.364 122.806 121.223 0.365 0.000 2.445 193 L HA 0.776 5.116 4.340 -0.000 0.000 0.262 193 L C -0.162 176.820 176.870 0.186 0.000 0.974 193 L CA 0.186 55.195 54.840 0.282 0.000 0.822 193 L CB 2.399 44.658 42.059 0.334 0.000 1.339 193 L HN 0.987 nan 8.230 nan 0.000 0.409 194 S N 1.990 117.773 115.700 0.139 0.000 2.566 194 S HA 0.917 5.387 4.470 -0.000 0.000 0.298 194 S C -0.738 173.950 174.600 0.145 0.000 1.083 194 S CA -0.585 57.691 58.200 0.125 0.000 0.978 194 S CB 1.829 65.081 63.200 0.087 0.000 1.073 194 S HN 0.771 nan 8.310 nan 0.000 0.491 195 S N 0.375 116.198 115.700 0.206 0.000 2.569 195 S HA 0.735 5.205 4.470 -0.000 0.000 0.280 195 S C -1.495 173.359 174.600 0.424 0.000 1.111 195 S CA -0.886 57.507 58.200 0.322 0.000 0.887 195 S CB 1.103 64.540 63.200 0.395 0.000 1.095 195 S HN 0.770 nan 8.310 nan 0.000 0.476 196 R N 1.714 122.383 120.500 0.282 0.000 2.494 196 R HA 0.660 5.000 4.340 -0.000 0.000 0.305 196 R C -1.287 174.859 176.300 -0.256 0.000 0.959 196 R CA -0.612 55.517 56.100 0.049 0.000 0.864 196 R CB 1.522 31.808 30.300 -0.022 0.000 1.159 196 R HN 0.457 nan 8.270 nan 0.000 0.446 197 L N 1.901 122.668 121.223 -0.761 0.000 2.325 197 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 197 L C -0.873 175.655 176.870 -0.571 0.000 1.004 197 L CA -0.327 53.939 54.840 -0.956 0.000 0.823 197 L CB 1.360 42.325 42.059 -1.822 0.000 1.236 197 L HN 0.573 nan 8.230 nan 0.000 0.415 198 R N 4.843 125.128 120.500 -0.358 0.000 2.360 198 R HA 0.743 5.083 4.340 -0.000 0.000 0.318 198 R C -1.308 174.887 176.300 -0.175 0.000 0.950 198 R CA -0.573 55.380 56.100 -0.244 0.000 0.837 198 R CB 1.272 31.470 30.300 -0.170 0.000 1.165 198 R HN 0.670 nan 8.270 nan 0.000 0.458 199 V N 0.925 120.765 119.914 -0.124 0.000 2.960 199 V HA 0.598 4.718 4.120 -0.000 0.000 0.315 199 V C 0.224 176.349 176.094 0.051 0.000 1.087 199 V CA -1.092 61.197 62.300 -0.019 0.000 0.982 199 V CB 1.733 33.641 31.823 0.143 0.000 1.039 199 V HN 0.846 nan 8.190 nan 0.000 0.437 200 S N 1.724 117.479 115.700 0.090 0.000 2.566 200 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 200 S C 1.457 176.183 174.600 0.209 0.000 1.343 200 S CA 0.143 58.416 58.200 0.121 0.000 1.036 200 S CB 0.942 64.211 63.200 0.115 0.000 0.866 200 S HN 1.968 nan 8.310 nan 0.000 0.526 201 A N 2.784 125.703 122.820 0.165 0.000 1.948 201 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 201 A C 2.273 180.008 177.584 0.251 0.000 1.177 201 A CA 2.238 54.402 52.037 0.212 0.000 0.636 201 A CB -1.872 17.215 19.000 0.145 0.000 0.815 201 A HN 0.929 nan 8.150 nan 0.000 0.449 202 T N -1.280 113.399 114.554 0.209 0.000 2.708 202 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 202 T C 1.618 176.456 174.700 0.231 0.000 1.037 202 T CA 1.496 63.707 62.100 0.185 0.000 1.146 202 T CB -0.395 68.568 68.868 0.159 0.000 0.865 202 T HN 0.465 nan 8.240 nan 0.000 0.435 203 F N 0.503 120.554 119.950 0.167 0.000 2.293 203 F HA 0.007 4.534 4.527 0.000 0.000 0.300 203 F C 2.152 178.157 175.800 0.342 0.000 1.086 203 F CA 0.813 58.939 58.000 0.209 0.000 1.375 203 F CB -0.082 39.040 39.000 0.203 0.000 1.045 203 F HN 0.322 nan 8.300 nan 0.000 0.516 204 W N 0.858 122.324 121.300 0.276 0.000 2.443 204 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 204 W C 1.567 178.175 176.519 0.149 0.000 1.202 204 W CA 1.061 58.530 57.345 0.207 0.000 1.312 204 W CB -0.446 29.055 29.460 0.068 0.000 1.120 204 W HN 0.046 nan 8.180 nan 0.000 0.536 205 Q N 0.602 120.334 119.800 -0.113 0.000 2.436 205 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 205 Q C 0.441 176.314 176.000 -0.213 0.000 0.965 205 Q CA 0.377 56.028 55.803 -0.254 0.000 0.910 205 Q CB -0.301 28.415 28.738 -0.037 0.000 0.980 205 Q HN 0.062 nan 8.270 nan 0.000 0.491 206 N N 1.453 120.051 118.700 -0.171 0.000 2.452 206 N HA -0.005 4.735 4.740 -0.000 0.000 0.266 206 N C -1.835 173.584 175.510 -0.152 0.000 1.175 206 N CA -1.400 51.555 53.050 -0.159 0.000 0.945 206 N CB 0.938 39.306 38.487 -0.198 0.000 1.063 206 N HN -0.119 nan 8.380 nan 0.000 0.472 207 P HA -0.085 nan 4.420 nan 0.000 0.223 207 P C 0.676 178.006 177.300 0.051 0.000 1.151 207 P CA 0.904 63.969 63.100 -0.059 0.000 0.787 207 P CB 0.415 32.062 31.700 -0.089 0.000 0.788 208 R N -0.652 119.857 120.500 0.015 0.000 2.148 208 R HA 0.062 4.402 4.340 -0.000 0.000 0.223 208 R C 0.935 177.322 176.300 0.144 0.000 1.088 208 R CA 0.335 56.488 56.100 0.089 0.000 0.985 208 R CB -0.754 29.546 30.300 0.001 0.000 0.880 208 R HN 0.207 nan 8.270 nan 0.000 0.451 209 N N 1.159 119.824 118.700 -0.059 0.000 2.492 209 N HA -0.046 4.694 4.740 -0.000 0.000 0.262 209 N C -0.797 174.482 175.510 -0.385 0.000 1.202 209 N CA 0.334 53.191 53.050 -0.323 0.000 0.926 209 N CB 0.693 38.806 38.487 -0.623 0.000 1.078 209 N HN 0.159 nan 8.380 nan 0.000 0.454 210 H N 1.769 120.384 119.070 -0.757 0.000 2.505 210 H HA 0.437 4.993 4.556 0.000 0.000 0.338 210 H C -1.358 173.536 175.328 -0.723 0.000 1.057 210 H CA -0.662 54.846 56.048 -0.900 0.000 1.202 210 H CB 0.211 29.385 29.762 -0.979 0.000 1.466 210 H HN 0.305 nan 8.280 nan 0.000 0.499 211 F N 4.119 123.771 119.950 -0.497 0.000 2.467 211 F HA 0.471 4.998 4.527 -0.000 0.000 0.336 211 F C 0.253 175.865 175.800 -0.315 0.000 1.123 211 F CA -0.794 57.099 58.000 -0.177 0.000 0.964 211 F CB 1.462 40.550 39.000 0.147 0.000 1.136 211 F HN 0.350 nan 8.300 nan 0.000 0.447 212 R N 2.422 122.929 120.500 0.011 0.000 2.480 212 R HA 0.618 4.958 4.340 -0.000 0.000 0.306 212 R C -1.591 174.732 176.300 0.039 0.000 0.958 212 R CA -0.515 55.564 56.100 -0.035 0.000 0.861 212 R CB 1.518 31.739 30.300 -0.133 0.000 1.171 212 R HN 0.894 nan 8.270 nan 0.000 0.445 213 c N 4.670 123.150 118.600 -0.200 0.000 2.285 213 c HA 0.361 4.931 4.570 -0.000 0.000 0.335 213 c C -0.256 173.661 174.090 -0.288 0.000 1.267 213 c CA -0.218 55.781 56.329 -0.550 0.000 1.762 213 c CB 0.601 42.594 42.510 -0.861 0.000 2.365 213 c HN 0.872 nan 8.230 nan 0.000 0.527 214 Q N 4.671 124.353 119.800 -0.197 0.000 2.316 214 Q HA 0.664 5.004 4.340 -0.000 0.000 0.264 214 Q C -1.649 174.288 176.000 -0.105 0.000 0.987 214 Q CA -0.470 55.265 55.803 -0.112 0.000 0.852 214 Q CB 1.696 30.413 28.738 -0.035 0.000 1.287 214 Q HN 0.673 nan 8.270 nan 0.000 0.448 215 V N 4.184 124.029 119.914 -0.115 0.000 2.349 215 V HA 0.176 4.296 4.120 -0.000 0.000 0.284 215 V C -0.542 175.501 176.094 -0.085 0.000 1.014 215 V CA -0.753 61.479 62.300 -0.113 0.000 0.826 215 V CB 1.303 33.029 31.823 -0.163 0.000 1.009 215 V HN 0.771 nan 8.190 nan 0.000 0.431 216 Q N 4.224 123.990 119.800 -0.057 0.000 2.323 216 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 216 Q C -1.100 174.835 176.000 -0.109 0.000 1.022 216 Q CA 0.076 55.819 55.803 -0.100 0.000 0.919 216 Q CB 0.618 29.314 28.738 -0.070 0.000 1.220 216 Q HN 0.588 nan 8.270 nan 0.000 0.427 217 F N 4.734 124.508 119.950 -0.294 0.000 2.404 217 F HA 0.453 4.980 4.527 0.000 0.000 0.339 217 F C -1.474 174.135 175.800 -0.318 0.000 1.105 217 F CA -0.781 57.075 58.000 -0.240 0.000 1.087 217 F CB 0.697 39.593 39.000 -0.174 0.000 1.143 217 F HN 0.503 nan 8.300 nan 0.000 0.491 218 Y N 4.781 124.546 120.300 -0.892 0.000 2.331 218 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 218 Y C 0.605 175.877 175.900 -1.047 0.000 0.976 218 Y CA 0.009 57.687 58.100 -0.703 0.000 1.137 218 Y CB 1.564 39.771 38.460 -0.422 0.000 1.172 218 Y HN 0.776 nan 8.280 nan 0.000 0.478 219 G N 1.831 110.316 108.800 -0.526 0.000 3.420 219 G HA2 0.386 4.346 3.960 -0.000 0.000 0.183 219 G HA3 0.386 4.346 3.960 -0.000 0.000 0.183 219 G C -1.207 173.657 174.900 -0.059 0.000 1.315 219 G CA -0.448 44.468 45.100 -0.306 0.000 0.958 219 G HN 0.241 nan 8.290 nan 0.000 0.745 220 L N 1.161 122.367 121.223 -0.029 0.000 2.416 220 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 220 L C 0.930 177.789 176.870 -0.018 0.000 1.093 220 L CA -0.456 54.377 54.840 -0.011 0.000 0.801 220 L CB 1.597 43.628 42.059 -0.046 0.000 1.191 220 L HN 0.689 nan 8.230 nan 0.000 0.459 221 S N -0.702 115.001 115.700 0.005 0.000 2.823 221 S HA 0.430 4.900 4.470 -0.000 0.000 0.316 221 S C 0.716 175.321 174.600 0.009 0.000 1.116 221 S CA -0.361 57.842 58.200 0.005 0.000 0.911 221 S CB 0.993 64.205 63.200 0.021 0.000 1.276 221 S HN 0.490 nan 8.310 nan 0.000 0.565 222 E N 1.341 121.548 120.200 0.012 0.000 2.150 222 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 222 E C 1.640 178.259 176.600 0.031 0.000 0.985 222 E CA 1.950 58.360 56.400 0.017 0.000 0.814 222 E CB -0.404 29.305 29.700 0.013 0.000 0.752 222 E HN 0.723 nan 8.360 nan 0.000 0.466 223 N N -0.256 118.464 118.700 0.033 0.000 2.446 223 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 223 N C -0.306 175.236 175.510 0.054 0.000 1.054 223 N CA 0.202 53.275 53.050 0.039 0.000 0.905 223 N CB -0.041 38.465 38.487 0.032 0.000 0.973 223 N HN 0.027 nan 8.380 nan 0.000 0.448 224 D N 2.041 122.479 120.400 0.064 0.000 2.424 224 D HA 0.112 4.752 4.640 -0.000 0.000 0.244 224 D C -0.246 176.129 176.300 0.124 0.000 1.134 224 D CA 0.483 54.539 54.000 0.094 0.000 0.881 224 D CB 1.266 42.127 40.800 0.102 0.000 1.191 224 D HN 0.208 nan 8.370 nan 0.000 0.445 225 E N 0.957 121.241 120.200 0.140 0.000 2.301 225 E HA 0.282 4.632 4.350 -0.000 0.000 0.275 225 E C -0.716 176.048 176.600 0.274 0.000 1.030 225 E CA -0.539 55.955 56.400 0.156 0.000 0.852 225 E CB 1.734 31.489 29.700 0.092 0.000 1.060 225 E HN 0.366 nan 8.360 nan 0.000 0.401 226 W N 3.151 124.456 121.300 0.008 0.000 2.900 226 W HA 0.175 4.835 4.660 -0.000 0.000 0.336 226 W C -0.509 176.010 176.519 0.000 0.000 1.064 226 W CA -0.572 56.774 57.345 0.002 0.000 1.237 226 W CB 1.912 31.372 29.460 -0.001 0.000 1.391 226 W HN 0.650 nan 8.180 nan 0.000 0.468 227 T N -0.145 114.096 114.554 -0.523 0.000 3.058 227 T HA 0.211 4.561 4.350 -0.000 0.000 0.278 227 T C 0.122 174.549 174.700 -0.455 0.000 0.974 227 T CA -0.044 61.844 62.100 -0.353 0.000 0.893 227 T CB 0.632 69.363 68.868 -0.229 0.000 1.138 227 T HN 0.409 nan 8.240 nan 0.000 0.529 228 Q N 1.095 120.369 119.800 -0.877 0.000 2.214 228 Q HA 0.305 4.645 4.340 -0.000 0.000 0.251 228 Q C -0.060 175.859 176.000 -0.135 0.000 0.936 228 Q CA -0.339 55.145 55.803 -0.531 0.000 0.894 228 Q CB 1.609 29.934 28.738 -0.688 0.000 1.252 228 Q HN 0.195 nan 8.270 nan 0.000 0.448 229 D N 0.637 121.024 120.400 -0.022 0.000 2.144 229 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 229 D C 0.173 176.568 176.300 0.157 0.000 0.984 229 D CA 1.051 55.091 54.000 0.067 0.000 0.834 229 D CB 0.130 40.954 40.800 0.040 0.000 0.955 229 D HN 0.390 nan 8.370 nan 0.000 0.465 230 R N 0.930 121.555 120.500 0.207 0.000 2.643 230 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 230 R C 0.005 176.492 176.300 0.313 0.000 1.061 230 R CA -0.586 55.653 56.100 0.232 0.000 1.107 230 R CB 0.417 30.851 30.300 0.223 0.000 0.999 230 R HN -0.109 nan 8.270 nan 0.000 0.460 231 A N 2.516 125.412 122.820 0.128 0.000 2.587 231 A HA -0.053 4.267 4.320 -0.000 0.000 0.235 231 A C 0.239 177.672 177.584 -0.253 0.000 1.044 231 A CA 0.001 52.038 52.037 -0.001 0.000 0.754 231 A CB 0.055 19.032 19.000 -0.039 0.000 0.968 231 A HN 0.802 nan 8.150 nan 0.000 0.509 232 K N 3.820 123.903 120.400 -0.529 0.000 2.453 232 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 232 K C -2.057 174.120 176.600 -0.704 0.000 1.045 232 K CA -1.052 54.528 56.287 -1.178 0.000 1.059 232 K CB 0.401 32.450 32.500 -0.753 0.000 0.901 232 K HN 0.434 nan 8.250 nan 0.000 0.475 233 P HA 0.000 nan 4.420 nan 0.000 0.230 233 P C -0.081 177.162 177.300 -0.094 0.000 1.791 233 P CA -0.317 62.596 63.100 -0.311 0.000 1.020 233 P CB -0.284 31.253 31.700 -0.272 0.000 1.977 234 V N -0.719 119.123 119.914 -0.120 0.000 3.185 234 V HA 0.250 4.370 4.120 -0.000 0.000 0.305 234 V C 0.664 176.774 176.094 0.026 0.000 1.090 234 V CA -0.276 61.989 62.300 -0.059 0.000 1.107 234 V CB -0.582 31.191 31.823 -0.084 0.000 1.061 234 V HN 0.167 nan 8.190 nan 0.000 0.480 235 T N 4.541 119.061 114.554 -0.057 0.000 2.750 235 T HA 0.288 4.638 4.350 -0.000 0.000 0.277 235 T C 0.014 174.658 174.700 -0.093 0.000 0.996 235 T CA 0.832 62.846 62.100 -0.144 0.000 1.195 235 T CB -0.718 68.030 68.868 -0.200 0.000 0.963 235 T HN 1.065 nan 8.240 nan 0.000 0.516 236 Q N 2.334 122.112 119.800 -0.037 0.000 2.575 236 Q HA 0.645 4.985 4.340 -0.000 0.000 0.290 236 Q C -1.550 174.421 176.000 -0.049 0.000 0.963 236 Q CA -1.078 54.703 55.803 -0.035 0.000 0.783 236 Q CB 1.251 29.991 28.738 0.002 0.000 1.467 236 Q HN 0.485 nan 8.270 nan 0.000 0.402 237 I N 1.517 122.040 120.570 -0.080 0.000 2.353 237 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 237 I C -0.877 175.189 176.117 -0.086 0.000 0.992 237 I CA -1.093 60.151 61.300 -0.093 0.000 1.268 237 I CB 1.820 39.748 38.000 -0.120 0.000 1.387 237 I HN 0.411 nan 8.210 nan 0.000 0.478 238 V N 5.133 124.992 119.914 -0.091 0.000 2.487 238 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 238 V C -0.172 175.861 176.094 -0.101 0.000 1.028 238 V CA -0.408 61.838 62.300 -0.089 0.000 0.860 238 V CB 1.734 33.503 31.823 -0.090 0.000 0.991 238 V HN 0.733 nan 8.190 nan 0.000 0.427 239 S N 2.324 117.968 115.700 -0.093 0.000 2.607 239 S HA 0.932 5.402 4.470 -0.000 0.000 0.303 239 S C -0.288 174.266 174.600 -0.076 0.000 1.086 239 S CA -0.372 57.767 58.200 -0.102 0.000 0.995 239 S CB 1.975 65.111 63.200 -0.108 0.000 1.084 239 S HN 1.127 nan 8.310 nan 0.000 0.507 240 A N 1.927 124.696 122.820 -0.086 0.000 2.449 240 A HA 0.782 5.102 4.320 -0.000 0.000 0.302 240 A C -1.001 176.564 177.584 -0.032 0.000 1.048 240 A CA -0.817 51.190 52.037 -0.051 0.000 0.708 240 A CB 1.196 20.160 19.000 -0.060 0.000 1.274 240 A HN 0.825 nan 8.150 nan 0.000 0.410 241 E N 0.661 120.873 120.200 0.021 0.000 2.343 241 E HA 0.806 5.156 4.350 -0.000 0.000 0.270 241 E C -0.783 175.891 176.600 0.123 0.000 0.895 241 E CA -1.060 55.362 56.400 0.037 0.000 0.767 241 E CB 2.297 32.037 29.700 0.066 0.000 1.248 241 E HN 1.128 nan 8.360 nan 0.000 0.440 242 A N 2.024 124.941 122.820 0.161 0.000 2.455 242 A HA 0.538 4.858 4.320 -0.000 0.000 0.300 242 A C -1.945 175.869 177.584 0.384 0.000 1.040 242 A CA -0.840 51.388 52.037 0.317 0.000 0.697 242 A CB 0.666 19.887 19.000 0.369 0.000 1.265 242 A HN 0.621 nan 8.150 nan 0.000 0.407 243 W N 1.233 122.752 121.300 0.364 0.000 2.375 243 W HA 0.528 5.188 4.660 0.000 0.000 0.336 243 W C 1.053 177.639 176.519 0.112 0.000 1.160 243 W CA 0.457 57.971 57.345 0.281 0.000 1.266 243 W CB 1.302 30.838 29.460 0.127 0.000 1.195 243 W HN 1.011 nan 8.180 nan 0.000 0.599 244 G N 1.993 110.954 108.800 0.268 0.000 2.432 244 G HA2 0.294 4.254 3.960 -0.000 0.000 0.239 244 G HA3 0.294 4.254 3.960 -0.000 0.000 0.239 244 G C -0.831 173.778 174.900 -0.486 0.000 1.291 244 G CA -0.487 44.385 45.100 -0.381 0.000 0.863 244 G HN 0.502 nan 8.290 nan 0.000 0.560 245 R N 1.602 121.543 120.500 -0.932 0.000 2.538 245 R HA 0.520 4.860 4.340 -0.000 0.000 0.292 245 R C 0.745 176.833 176.300 -0.353 0.000 1.008 245 R CA -0.322 55.521 56.100 -0.429 0.000 0.896 245 R CB 1.504 31.699 30.300 -0.176 0.000 1.187 245 R HN 0.503 nan 8.270 nan 0.000 0.440 246 A N 2.825 125.540 122.820 -0.175 0.000 1.935 246 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 246 A C 0.761 178.336 177.584 -0.015 0.000 1.178 246 A CA 1.695 53.677 52.037 -0.093 0.000 0.640 246 A CB -0.378 18.580 19.000 -0.069 0.000 0.825 246 A HN 0.841 nan 8.150 nan 0.000 0.447 247 D N 0.000 120.398 120.400 -0.003 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.018 54.000 0.030 0.000 0.868 247 D CB 0.000 40.809 40.800 0.016 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683