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 3f47_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAILGAGC YRTHAAAGIT NFMRACEVAK EVGKPEIALT HSSITYGAEL DATA SEQUENCE LHLVPDVKEV IVSDPCFAEE PGLVVIDEFD PKEVMEAHLS GNPESIMPKI DATA SEQUENCE REVVKAKAKE LPKPPKACIH LVHPEDVGLK VTSDDREAVE GADIVITWLP DATA SEQUENCE KGNKQPDIIK KFADAIPEGA IVTHACTIPT TKFAKIFKDL GREDLNITSY DATA SEQUENCE HPGCVPEMKG QVYIAEGYAS EEAVNKLYEI GKIARGKAFK MPANLIGPVC DATA SEQUENCE DMCSAVTATV YAGLLAYRDA VTKILGAPAD FAQMMADEAL TQIHNLMKEK DATA SEQUENCE GIANMEEALD PAALLGTADS MCFGPLAEIL PTALKVLEKH KVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 4.792 125.166 120.400 -0.044 0.000 2.235 2 K HA 0.711 5.031 4.320 0.001 0.000 0.266 2 K C -1.767 174.801 176.600 -0.053 0.000 0.980 2 K CA -0.551 55.708 56.287 -0.048 0.000 0.849 2 K CB 1.170 33.647 32.500 -0.040 0.000 1.098 2 K HN 0.773 nan 8.250 nan 0.000 0.445 3 I N 3.319 123.851 120.570 -0.063 0.000 2.404 3 I HA 0.346 4.516 4.170 0.001 0.000 0.293 3 I C -0.279 175.803 176.117 -0.058 0.000 0.992 3 I CA -0.933 60.325 61.300 -0.070 0.000 1.149 3 I CB 1.936 39.878 38.000 -0.096 0.000 1.315 3 I HN 0.685 nan 8.210 nan 0.000 0.446 4 A N 7.692 130.482 122.820 -0.050 0.000 2.305 4 A HA 0.793 5.113 4.320 0.001 0.000 0.322 4 A C -0.604 176.968 177.584 -0.020 0.000 1.187 4 A CA -0.442 51.569 52.037 -0.043 0.000 0.825 4 A CB 0.637 19.603 19.000 -0.056 0.000 1.164 4 A HN 0.687 nan 8.150 nan 0.000 0.498 5 I N 2.977 123.547 120.570 0.000 0.000 2.389 5 I HA 0.253 4.424 4.170 0.001 0.000 0.288 5 I C -0.830 175.329 176.117 0.070 0.000 0.999 5 I CA -0.254 61.080 61.300 0.057 0.000 1.129 5 I CB 1.579 39.616 38.000 0.061 0.000 1.288 5 I HN 0.493 nan 8.210 nan 0.000 0.444 6 L N 6.853 128.143 121.223 0.111 0.000 2.272 6 L HA 0.701 5.041 4.340 0.001 0.000 0.284 6 L C 0.295 177.299 176.870 0.223 0.000 1.045 6 L CA -0.513 54.391 54.840 0.105 0.000 0.842 6 L CB 0.788 42.858 42.059 0.018 0.000 1.224 6 L HN 0.883 nan 8.230 nan 0.000 0.430 7 G N 1.848 110.779 108.800 0.218 0.000 3.363 7 G HA2 0.098 4.058 3.960 0.001 0.000 0.685 7 G HA3 0.098 4.058 3.960 0.001 0.000 0.685 7 G C 0.127 175.173 174.900 0.244 0.000 1.199 7 G CA -0.266 45.005 45.100 0.285 0.000 0.946 7 G HN 0.695 nan 8.290 nan 0.000 0.558 8 A N 1.109 124.042 122.820 0.188 0.000 2.081 8 A HA 0.755 5.075 4.320 0.001 0.000 0.214 8 A C 2.152 179.811 177.584 0.124 0.000 1.158 8 A CA 1.911 54.014 52.037 0.110 0.000 0.724 8 A CB -0.383 18.645 19.000 0.047 0.000 0.826 8 A HN 3.013 nan 8.150 nan 0.000 0.463 9 G N -2.144 106.841 108.800 0.308 0.000 2.746 9 G HA2 0.029 3.989 3.960 0.001 0.000 0.685 9 G HA3 0.029 3.989 3.960 0.001 0.000 0.685 9 G C -0.424 174.702 174.900 0.378 0.000 1.350 9 G CA -0.314 45.047 45.100 0.435 0.000 0.837 9 G HN 1.509 nan 8.290 nan 0.000 0.564 10 C N 0.577 120.038 119.300 0.267 0.000 2.626 10 C HA 0.705 5.165 4.460 0.001 0.000 0.310 10 C C 1.350 176.163 174.990 -0.295 0.000 1.191 10 C CA -0.631 58.434 59.018 0.078 0.000 1.517 10 C CB 0.966 28.742 27.740 0.061 0.000 2.102 10 C HN 1.050 nan 8.230 nan 0.000 0.479 11 Y N 3.920 123.786 120.300 -0.724 0.000 2.561 11 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 11 Y C 2.436 178.073 175.900 -0.438 0.000 1.141 11 Y CA 1.806 59.313 58.100 -0.988 0.000 1.303 11 Y CB -0.065 37.853 38.460 -0.904 0.000 1.015 11 Y HN 0.820 nan 8.280 nan 0.000 0.547 12 R N -0.760 119.617 120.500 -0.204 0.000 2.091 12 R HA -0.163 4.177 4.340 0.001 0.000 0.238 12 R C 1.884 178.098 176.300 -0.144 0.000 1.136 12 R CA 2.036 58.071 56.100 -0.110 0.000 0.959 12 R CB -1.544 28.735 30.300 -0.036 0.000 0.856 12 R HN 0.357 nan 8.270 nan 0.000 0.437 13 T N -1.846 112.636 114.554 -0.120 0.000 2.951 13 T HA -0.067 4.283 4.350 0.001 0.000 0.268 13 T C 1.624 176.265 174.700 -0.099 0.000 1.073 13 T CA 1.202 63.263 62.100 -0.065 0.000 1.134 13 T CB -0.546 68.320 68.868 -0.003 0.000 0.884 13 T HN 0.514 nan 8.240 nan 0.000 0.479 14 H N 1.318 120.086 119.070 -0.503 0.000 2.299 14 H HA 0.176 4.733 4.556 0.002 0.000 0.302 14 H C 2.904 177.876 175.328 -0.592 0.000 1.078 14 H CA 0.733 56.377 56.048 -0.674 0.000 1.323 14 H CB -0.235 28.786 29.762 -1.235 0.000 1.381 14 H HN 0.517 nan 8.280 nan 0.000 0.498 15 A N 1.664 124.168 122.820 -0.527 0.000 1.892 15 A HA -0.211 4.110 4.320 0.001 0.000 0.218 15 A C 2.635 180.171 177.584 -0.079 0.000 1.188 15 A CA 1.746 53.694 52.037 -0.148 0.000 0.631 15 A CB -1.020 18.002 19.000 0.037 0.000 0.822 15 A HN 0.476 nan 8.150 nan 0.000 0.447 16 A N -0.368 122.399 122.820 -0.088 0.000 1.940 16 A HA 0.136 4.456 4.320 0.001 0.000 0.219 16 A C 2.479 180.029 177.584 -0.057 0.000 1.176 16 A CA 2.163 54.168 52.037 -0.053 0.000 0.631 16 A CB -0.961 18.011 19.000 -0.047 0.000 0.814 16 A HN 1.140 nan 8.150 nan 0.000 0.446 17 A N -1.772 120.998 122.820 -0.084 0.000 1.969 17 A HA 0.296 4.616 4.320 0.001 0.000 0.218 17 A C 2.218 179.765 177.584 -0.062 0.000 1.169 17 A CA 1.741 53.730 52.037 -0.080 0.000 0.635 17 A CB -1.086 17.845 19.000 -0.114 0.000 0.810 17 A HN 1.974 nan 8.150 nan 0.000 0.445 18 G N -1.009 107.756 108.800 -0.059 0.000 2.148 18 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 18 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 18 G C 0.590 175.473 174.900 -0.028 0.000 0.981 18 G CA 0.728 45.810 45.100 -0.030 0.000 0.670 18 G HN 1.498 nan 8.290 nan 0.000 0.528 19 I N -1.853 118.689 120.570 -0.046 0.000 3.994 19 I HA 0.438 4.608 4.170 0.001 0.000 0.323 19 I C 0.476 176.566 176.117 -0.045 0.000 1.501 19 I CA 0.200 61.477 61.300 -0.039 0.000 1.112 19 I CB 0.516 38.490 38.000 -0.044 0.000 1.254 19 I HN 0.204 nan 8.210 nan 0.000 0.495 20 T N -0.485 114.034 114.554 -0.058 0.000 2.950 20 T HA 0.748 5.098 4.350 0.001 0.000 0.288 20 T C -0.365 174.328 174.700 -0.013 0.000 1.035 20 T CA -0.479 61.579 62.100 -0.070 0.000 1.028 20 T CB 2.251 71.022 68.868 -0.162 0.000 1.109 20 T HN 0.491 nan 8.240 nan 0.000 0.514 21 N N -0.920 117.772 118.700 -0.014 0.000 3.316 21 N HA 0.435 5.175 4.740 0.001 0.000 0.300 21 N C -1.261 174.209 175.510 -0.066 0.000 1.567 21 N CA -1.369 51.759 53.050 0.129 0.000 0.821 21 N CB 0.146 38.814 38.487 0.302 0.000 1.748 21 N HN 0.508 nan 8.380 nan 0.000 0.603 22 F N -0.281 119.741 119.950 0.120 0.000 2.837 22 F HA 0.374 4.902 4.527 0.001 0.000 0.298 22 F C 1.666 177.300 175.800 -0.278 0.000 1.161 22 F CA -0.594 57.278 58.000 -0.212 0.000 1.353 22 F CB 0.175 38.920 39.000 -0.425 0.000 0.951 22 F HN 0.426 nan 8.300 nan 0.000 0.508 23 M N 0.844 120.509 119.600 0.108 0.000 2.080 23 M HA -0.187 4.294 4.480 0.001 0.000 0.260 23 M C 2.499 178.845 176.300 0.076 0.000 1.068 23 M CA 1.939 57.333 55.300 0.156 0.000 1.109 23 M CB -0.170 32.546 32.600 0.194 0.000 1.342 23 M HN 0.115 nan 8.290 nan 0.000 0.405 24 R N 0.237 120.780 120.500 0.071 0.000 2.066 24 R HA 0.079 4.419 4.340 0.001 0.000 0.232 24 R C 2.030 178.367 176.300 0.062 0.000 1.131 24 R CA 2.035 58.176 56.100 0.067 0.000 0.955 24 R CB -1.197 29.148 30.300 0.076 0.000 0.851 24 R HN 0.421 nan 8.270 nan 0.000 0.432 25 A N 0.113 122.979 122.820 0.076 0.000 1.927 25 A HA -0.241 4.079 4.320 0.001 0.000 0.220 25 A C 2.552 180.151 177.584 0.024 0.000 1.185 25 A CA 1.912 53.996 52.037 0.078 0.000 0.639 25 A CB -1.279 17.826 19.000 0.176 0.000 0.820 25 A HN 0.593 nan 8.150 nan 0.000 0.451 26 C N -1.000 118.294 119.300 -0.009 0.000 2.446 26 C HA -0.067 4.393 4.460 0.001 0.000 0.277 26 C C 2.636 177.630 174.990 0.006 0.000 1.275 26 C CA 1.081 60.082 59.018 -0.028 0.000 1.727 26 C CB -1.355 26.356 27.740 -0.048 0.000 2.010 26 C HN 0.698 nan 8.230 nan 0.000 0.486 27 E N 0.412 120.628 120.200 0.026 0.000 2.110 27 E HA -0.174 4.176 4.350 0.001 0.000 0.193 27 E C 2.124 178.735 176.600 0.020 0.000 0.988 27 E CA 1.339 57.756 56.400 0.029 0.000 0.804 27 E CB -0.107 29.617 29.700 0.039 0.000 0.745 27 E HN 0.501 nan 8.360 nan 0.000 0.458 28 V N 1.282 121.209 119.914 0.022 0.000 2.323 28 V HA -0.244 3.877 4.120 0.001 0.000 0.244 28 V C 2.366 178.455 176.094 -0.008 0.000 1.041 28 V CA 1.658 63.969 62.300 0.017 0.000 1.025 28 V CB -0.832 31.012 31.823 0.035 0.000 0.656 28 V HN 0.318 nan 8.190 nan 0.000 0.451 29 A N 0.081 122.889 122.820 -0.021 0.000 1.915 29 A HA -0.366 3.955 4.320 0.001 0.000 0.220 29 A C 2.366 179.929 177.584 -0.036 0.000 1.198 29 A CA 2.722 54.732 52.037 -0.046 0.000 0.647 29 A CB -0.594 18.379 19.000 -0.045 0.000 0.825 29 A HN 0.548 nan 8.150 nan 0.000 0.456 30 K N -0.751 119.639 120.400 -0.016 0.000 2.062 30 K HA -0.192 4.129 4.320 0.001 0.000 0.205 30 K C 2.061 178.656 176.600 -0.008 0.000 1.051 30 K CA 1.627 57.909 56.287 -0.009 0.000 0.941 30 K CB -0.142 32.361 32.500 0.004 0.000 0.719 30 K HN 0.395 nan 8.250 nan 0.000 0.440 31 E N 0.639 120.837 120.200 -0.003 0.000 2.085 31 E HA -0.151 4.200 4.350 0.001 0.000 0.194 31 E C 1.612 178.210 176.600 -0.003 0.000 0.994 31 E CA 1.756 58.156 56.400 0.001 0.000 0.801 31 E CB 0.032 29.737 29.700 0.008 0.000 0.743 31 E HN 0.262 nan 8.360 nan 0.000 0.453 32 V N -3.382 116.522 119.914 -0.015 0.000 3.647 32 V HA 0.442 4.563 4.120 0.001 0.000 0.279 32 V C 1.289 177.360 176.094 -0.040 0.000 1.314 32 V CA 0.432 62.719 62.300 -0.021 0.000 1.125 32 V CB -0.305 31.503 31.823 -0.026 0.000 0.907 32 V HN 0.310 nan 8.190 nan 0.000 0.434 33 G N 0.950 109.727 108.800 -0.039 0.000 2.246 33 G HA2 -0.312 3.649 3.960 0.001 0.000 0.273 33 G HA3 -0.312 3.649 3.960 0.001 0.000 0.273 33 G C -0.018 174.846 174.900 -0.059 0.000 1.055 33 G CA 0.627 45.705 45.100 -0.037 0.000 0.851 33 G HN 0.702 nan 8.290 nan 0.000 0.500 34 K N 0.014 120.361 120.400 -0.090 0.000 2.592 34 K HA 0.532 4.853 4.320 0.001 0.000 0.212 34 K C -1.383 175.159 176.600 -0.095 0.000 1.013 34 K CA -2.096 54.120 56.287 -0.118 0.000 1.034 34 K CB 1.684 34.043 32.500 -0.235 0.000 1.292 34 K HN -0.016 nan 8.250 nan 0.000 0.521 35 P HA -0.187 nan 4.420 nan 0.000 0.217 35 P C 0.206 177.468 177.300 -0.063 0.000 1.148 35 P CA 1.125 64.192 63.100 -0.055 0.000 0.828 35 P CB 0.389 32.066 31.700 -0.039 0.000 0.783 36 E N -0.608 119.556 120.200 -0.061 0.000 2.160 36 E HA -0.161 4.189 4.350 0.001 0.000 0.195 36 E C 1.871 178.436 176.600 -0.059 0.000 0.991 36 E CA 0.871 57.239 56.400 -0.053 0.000 0.810 36 E CB -1.006 28.674 29.700 -0.034 0.000 0.742 36 E HN 0.313 nan 8.360 nan 0.000 0.466 37 I N 0.547 121.075 120.570 -0.070 0.000 2.454 37 I HA -0.266 3.905 4.170 0.001 0.000 0.254 37 I C 2.170 178.265 176.117 -0.036 0.000 1.156 37 I CA 0.843 62.113 61.300 -0.050 0.000 1.433 37 I CB -0.333 37.625 38.000 -0.070 0.000 1.082 37 I HN 0.109 nan 8.210 nan 0.000 0.432 38 A N 0.663 123.441 122.820 -0.069 0.000 2.070 38 A HA -0.088 4.232 4.320 0.001 0.000 0.220 38 A C 2.107 179.566 177.584 -0.209 0.000 1.159 38 A CA 1.223 53.198 52.037 -0.103 0.000 0.656 38 A CB -0.537 18.388 19.000 -0.125 0.000 0.800 38 A HN 0.474 nan 8.150 nan 0.000 0.453 39 L N 0.333 121.425 121.223 -0.218 0.000 2.607 39 L HA 0.073 4.413 4.340 0.001 0.000 0.228 39 L C 1.134 177.941 176.870 -0.104 0.000 1.123 39 L CA 0.258 54.871 54.840 -0.377 0.000 0.890 39 L CB -0.319 41.586 42.059 -0.257 0.000 1.103 39 L HN 0.447 nan 8.230 nan 0.000 0.468 40 T N -1.822 112.762 114.554 0.050 0.000 2.868 40 T HA 0.324 4.674 4.350 0.001 0.000 0.292 40 T C -0.230 174.635 174.700 0.275 0.000 1.028 40 T CA -0.433 61.730 62.100 0.105 0.000 1.059 40 T CB 1.102 69.998 68.868 0.046 0.000 0.991 40 T HN 0.389 nan 8.240 nan 0.000 0.531 41 H N -1.178 117.957 119.070 0.108 0.000 2.949 41 H HA 0.753 5.309 4.556 0.000 0.000 0.356 41 H C 0.446 175.698 175.328 -0.127 0.000 1.212 41 H CA -0.269 55.812 56.048 0.056 0.000 1.136 41 H CB 0.877 30.717 29.762 0.131 0.000 1.869 41 H HN 0.794 nan 8.280 nan 0.000 0.556 42 S N -0.098 115.586 115.700 -0.027 0.000 3.938 42 S HA -0.351 4.119 4.470 0.001 0.000 0.624 42 S C 1.613 175.525 174.600 -1.147 0.000 2.186 42 S CA 2.151 60.009 58.200 -0.570 0.000 4.144 42 S CB -2.051 60.958 63.200 -0.317 0.000 0.230 42 S HN 1.409 nan 8.310 nan 0.000 0.755 43 S N 1.505 116.306 115.700 -1.499 0.000 2.481 43 S HA 0.056 4.526 4.470 0.001 0.000 0.231 43 S C 1.621 176.009 174.600 -0.352 0.000 0.996 43 S CA 1.007 58.628 58.200 -0.965 0.000 0.942 43 S CB -0.420 62.337 63.200 -0.738 0.000 0.768 43 S HN 0.503 nan 8.310 nan 0.000 0.520 44 I N 2.667 123.047 120.570 -0.317 0.000 2.353 44 I HA -0.076 4.094 4.170 0.001 0.000 0.248 44 I C 2.465 178.551 176.117 -0.051 0.000 1.119 44 I CA 1.115 62.342 61.300 -0.123 0.000 1.417 44 I CB -2.221 35.722 38.000 -0.096 0.000 1.078 44 I HN 0.320 nan 8.210 nan 0.000 0.421 45 T N 0.741 115.241 114.554 -0.089 0.000 2.708 45 T HA -0.195 4.156 4.350 0.001 0.000 0.266 45 T C 1.951 176.742 174.700 0.150 0.000 1.037 45 T CA 1.317 63.433 62.100 0.027 0.000 1.146 45 T CB -0.377 68.503 68.868 0.019 0.000 0.865 45 T HN 0.092 nan 8.240 nan 0.000 0.435 46 Y N 1.661 121.946 120.300 -0.025 0.000 2.114 46 Y HA -0.114 4.436 4.550 -0.000 0.000 0.282 46 Y C 2.856 178.774 175.900 0.030 0.000 1.165 46 Y CA 0.754 58.886 58.100 0.053 0.000 1.148 46 Y CB -1.388 37.108 38.460 0.061 0.000 0.972 46 Y HN 0.287 nan 8.280 nan 0.000 0.504 47 G N -0.883 108.017 108.800 0.167 0.000 2.421 47 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 47 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 47 G C 1.974 176.924 174.900 0.082 0.000 1.171 47 G CA 1.315 46.461 45.100 0.075 0.000 0.775 47 G HN 0.489 nan 8.290 nan 0.000 0.543 48 A N 0.957 123.850 122.820 0.123 0.000 1.883 48 A HA -0.067 4.253 4.320 0.001 0.000 0.217 48 A C 2.151 179.875 177.584 0.234 0.000 1.186 48 A CA 2.049 54.218 52.037 0.220 0.000 0.624 48 A CB -0.489 18.605 19.000 0.156 0.000 0.822 48 A HN 0.464 nan 8.150 nan 0.000 0.444 49 E N -0.294 120.001 120.200 0.159 0.000 2.058 49 E HA -0.199 4.152 4.350 0.001 0.000 0.194 49 E C 1.985 178.635 176.600 0.084 0.000 0.997 49 E CA 1.419 57.896 56.400 0.129 0.000 0.801 49 E CB -0.338 29.443 29.700 0.136 0.000 0.746 49 E HN 0.631 nan 8.360 nan 0.000 0.450 50 L N 0.286 121.541 121.223 0.052 0.000 2.017 50 L HA -0.198 4.142 4.340 0.001 0.000 0.208 50 L C 2.519 179.359 176.870 -0.051 0.000 1.073 50 L CA 0.613 55.446 54.840 -0.012 0.000 0.745 50 L CB -0.302 41.726 42.059 -0.051 0.000 0.894 50 L HN 0.176 nan 8.230 nan 0.000 0.432 51 L N -1.443 119.726 121.223 -0.091 0.000 2.109 51 L HA -0.163 4.177 4.340 0.001 0.000 0.207 51 L C 2.476 179.149 176.870 -0.329 0.000 1.086 51 L CA 1.831 56.525 54.840 -0.245 0.000 0.760 51 L CB -0.570 41.276 42.059 -0.355 0.000 0.910 51 L HN 0.279 nan 8.230 nan 0.000 0.437 52 H N -1.626 117.441 119.070 -0.005 0.000 2.582 52 H HA 0.199 4.755 4.556 0.000 0.000 0.269 52 H C 1.969 177.294 175.328 -0.005 0.000 0.962 52 H CA 1.013 57.059 56.048 -0.004 0.000 1.230 52 H CB 0.552 30.314 29.762 0.000 0.000 1.445 52 H HN 0.339 nan 8.280 nan 0.000 0.528 53 L N 0.496 121.769 121.223 0.084 0.000 2.515 53 L HA 0.121 4.461 4.340 0.001 0.000 0.223 53 L C 0.269 177.144 176.870 0.009 0.000 1.079 53 L CA 0.191 55.058 54.840 0.045 0.000 0.857 53 L CB 0.798 42.882 42.059 0.042 0.000 1.050 53 L HN -0.118 nan 8.230 nan 0.000 0.476 54 V N 0.875 120.783 119.914 -0.009 0.000 2.328 54 V HA 0.195 4.315 4.120 0.001 0.000 0.278 54 V C -1.541 174.533 176.094 -0.034 0.000 1.021 54 V CA -1.148 61.136 62.300 -0.026 0.000 0.838 54 V CB 1.174 32.976 31.823 -0.034 0.000 0.999 54 V HN -0.047 nan 8.190 nan 0.000 0.447 55 P HA -0.161 nan 4.420 nan 0.000 0.215 55 P C 1.270 178.549 177.300 -0.035 0.000 1.157 55 P CA 1.178 64.262 63.100 -0.028 0.000 0.874 55 P CB 0.357 32.044 31.700 -0.020 0.000 0.790 56 D N -1.044 119.336 120.400 -0.034 0.000 2.264 56 D HA -0.066 4.574 4.640 0.001 0.000 0.208 56 D C 0.055 176.328 176.300 -0.045 0.000 0.966 56 D CA 0.335 54.313 54.000 -0.035 0.000 0.864 56 D CB -0.361 40.420 40.800 -0.031 0.000 0.933 56 D HN -0.112 nan 8.370 nan 0.000 0.499 57 V N 2.096 121.977 119.914 -0.055 0.000 2.397 57 V HA 0.046 4.166 4.120 0.001 0.000 0.262 57 V C 1.184 177.231 176.094 -0.078 0.000 1.047 57 V CA 0.139 62.398 62.300 -0.068 0.000 1.003 57 V CB 1.178 32.954 31.823 -0.078 0.000 1.037 57 V HN 0.022 nan 8.190 nan 0.000 0.480 58 K N 3.102 123.461 120.400 -0.069 0.000 2.348 58 K HA 0.252 4.573 4.320 0.001 0.000 0.194 58 K C 0.602 177.156 176.600 -0.077 0.000 1.052 58 K CA 0.354 56.599 56.287 -0.069 0.000 1.004 58 K CB 0.754 33.223 32.500 -0.052 0.000 0.873 58 K HN 0.760 nan 8.250 nan 0.000 0.523 59 E N 0.351 120.506 120.200 -0.075 0.000 2.321 59 E HA 0.313 4.664 4.350 0.001 0.000 0.278 59 E C -1.628 174.926 176.600 -0.077 0.000 0.902 59 E CA -0.466 55.889 56.400 -0.075 0.000 0.758 59 E CB 2.148 31.811 29.700 -0.061 0.000 1.213 59 E HN -0.281 nan 8.360 nan 0.000 0.426 60 V N 5.762 125.629 119.914 -0.079 0.000 2.483 60 V HA 0.455 4.575 4.120 0.001 0.000 0.297 60 V C -0.278 175.776 176.094 -0.067 0.000 1.027 60 V CA -0.713 61.546 62.300 -0.069 0.000 0.855 60 V CB 1.571 33.356 31.823 -0.064 0.000 0.995 60 V HN 0.689 nan 8.190 nan 0.000 0.424 61 I N 5.229 125.761 120.570 -0.064 0.000 2.378 61 I HA 0.637 4.807 4.170 0.001 0.000 0.291 61 I C -0.884 175.198 176.117 -0.058 0.000 0.992 61 I CA -0.685 60.570 61.300 -0.076 0.000 1.154 61 I CB 1.795 39.748 38.000 -0.079 0.000 1.315 61 I HN 0.466 nan 8.210 nan 0.000 0.448 62 V N 7.380 127.254 119.914 -0.067 0.000 2.370 62 V HA 0.480 4.600 4.120 0.001 0.000 0.283 62 V C -0.287 175.826 176.094 0.031 0.000 1.023 62 V CA 0.058 62.360 62.300 0.003 0.000 0.857 62 V CB 1.703 33.558 31.823 0.053 0.000 0.985 62 V HN 0.799 nan 8.190 nan 0.000 0.443 63 S N 5.409 121.161 115.700 0.088 0.000 2.475 63 S HA 0.648 5.118 4.470 0.001 0.000 0.298 63 S C -1.083 173.663 174.600 0.244 0.000 1.119 63 S CA -0.514 57.769 58.200 0.138 0.000 1.085 63 S CB 1.086 64.303 63.200 0.029 0.000 1.028 63 S HN 0.976 nan 8.310 nan 0.000 0.489 64 D N 2.928 123.536 120.400 0.348 0.000 2.836 64 D HA 0.299 4.939 4.640 0.001 0.000 0.215 64 D C -2.435 173.955 176.300 0.150 0.000 1.255 64 D CA -1.353 52.763 54.000 0.193 0.000 0.822 64 D CB 2.238 43.067 40.800 0.048 0.000 1.656 64 D HN 0.186 nan 8.370 nan 0.000 0.511 65 P HA -0.043 nan 4.420 nan 0.000 0.222 65 P C 1.684 178.985 177.300 0.003 0.000 1.147 65 P CA 0.797 63.937 63.100 0.066 0.000 0.790 65 P CB -0.173 31.563 31.700 0.060 0.000 0.780 66 C N -2.946 116.284 119.300 -0.116 0.000 2.410 66 C HA -0.092 4.368 4.460 0.001 0.000 0.281 66 C C 2.207 177.060 174.990 -0.228 0.000 1.318 66 C CA 0.098 58.989 59.018 -0.211 0.000 1.776 66 C CB -2.540 25.005 27.740 -0.325 0.000 1.942 66 C HN 0.052 nan 8.230 nan 0.000 0.508 67 F N 1.938 121.901 119.950 0.020 0.000 2.641 67 F HA 0.202 4.729 4.527 0.000 0.000 0.298 67 F C 2.307 178.117 175.800 0.016 0.000 1.146 67 F CA 1.006 59.013 58.000 0.012 0.000 1.464 67 F CB -0.476 38.524 39.000 0.000 0.000 1.101 67 F HN 0.397 nan 8.300 nan 0.000 0.585 68 A N -1.565 121.338 122.820 0.138 0.000 2.538 68 A HA 0.252 4.572 4.320 0.001 0.000 0.269 68 A C 0.627 178.245 177.584 0.056 0.000 1.231 68 A CA -0.184 51.909 52.037 0.095 0.000 0.948 68 A CB 0.020 19.072 19.000 0.087 0.000 1.110 68 A HN -0.030 nan 8.150 nan 0.000 0.529 69 E N 0.113 120.334 120.200 0.036 0.000 2.232 69 E HA 0.505 4.855 4.350 0.001 0.000 0.264 69 E C -1.095 175.517 176.600 0.020 0.000 0.973 69 E CA -0.446 55.966 56.400 0.020 0.000 0.849 69 E CB 1.548 31.250 29.700 0.003 0.000 1.198 69 E HN 0.233 nan 8.360 nan 0.000 0.407 70 E N 1.099 121.310 120.200 0.019 0.000 2.176 70 E HA 0.316 4.666 4.350 0.001 0.000 0.267 70 E C -2.076 174.534 176.600 0.015 0.000 0.893 70 E CA -1.982 54.430 56.400 0.020 0.000 0.761 70 E CB 1.428 31.141 29.700 0.022 0.000 1.133 70 E HN 0.056 nan 8.360 nan 0.000 0.409 71 P HA 0.106 nan 4.420 nan 0.000 0.221 71 P C 0.398 177.706 177.300 0.013 0.000 1.150 71 P CA 1.062 64.173 63.100 0.019 0.000 0.800 71 P CB 0.103 31.815 31.700 0.020 0.000 0.787 72 G N -0.024 108.772 108.800 -0.006 0.000 2.528 72 G HA2 -0.305 3.655 3.960 0.001 0.000 0.262 72 G HA3 -0.305 3.655 3.960 0.001 0.000 0.262 72 G C -0.532 174.324 174.900 -0.073 0.000 1.200 72 G CA -0.182 44.891 45.100 -0.046 0.000 0.951 72 G HN 0.465 nan 8.290 nan 0.000 0.566 73 L N 0.677 121.823 121.223 -0.128 0.000 2.456 73 L HA 0.532 4.873 4.340 0.001 0.000 0.277 73 L C 0.339 177.202 176.870 -0.013 0.000 1.124 73 L CA -0.274 54.486 54.840 -0.132 0.000 0.880 73 L CB 0.640 42.571 42.059 -0.214 0.000 1.192 73 L HN 0.505 nan 8.230 nan 0.000 0.463 74 V N 6.266 126.192 119.914 0.020 0.000 2.370 74 V HA 0.306 4.426 4.120 0.001 0.000 0.283 74 V C -0.154 175.947 176.094 0.012 0.000 1.023 74 V CA -0.589 61.727 62.300 0.027 0.000 0.857 74 V CB 1.691 33.539 31.823 0.042 0.000 0.985 74 V HN 0.421 nan 8.190 nan 0.000 0.443 75 V N 6.932 126.807 119.914 -0.064 0.000 2.347 75 V HA 0.420 4.540 4.120 0.001 0.000 0.280 75 V C 0.127 176.189 176.094 -0.052 0.000 1.021 75 V CA -0.407 61.812 62.300 -0.135 0.000 0.847 75 V CB 1.547 33.059 31.823 -0.517 0.000 0.990 75 V HN 0.667 nan 8.190 nan 0.000 0.444 76 I N 5.601 126.169 120.570 -0.004 0.000 2.363 76 I HA 0.176 4.346 4.170 0.001 0.000 0.292 76 I C 0.592 176.702 176.117 -0.011 0.000 1.075 76 I CA -0.045 61.262 61.300 0.011 0.000 1.333 76 I CB 0.804 38.852 38.000 0.080 0.000 1.415 76 I HN 0.733 nan 8.210 nan 0.000 0.502 77 D N 4.867 125.235 120.400 -0.052 0.000 2.463 77 D HA -0.074 4.566 4.640 0.001 0.000 0.224 77 D C 0.939 177.158 176.300 -0.135 0.000 1.174 77 D CA -0.186 53.779 54.000 -0.059 0.000 0.829 77 D CB 0.057 40.842 40.800 -0.024 0.000 0.993 77 D HN 0.709 nan 8.370 nan 0.000 0.497 78 E N -0.230 119.795 120.200 -0.292 0.000 2.502 78 E HA 0.027 4.378 4.350 0.001 0.000 0.194 78 E C -0.410 175.804 176.600 -0.642 0.000 1.062 78 E CA -0.195 55.913 56.400 -0.486 0.000 0.867 78 E CB -0.240 29.105 29.700 -0.591 0.000 0.888 78 E HN 0.154 nan 8.360 nan 0.000 0.510 79 F N 2.034 121.944 119.950 -0.068 0.000 2.415 79 F HA 0.224 4.752 4.527 0.002 0.000 0.348 79 F C 0.295 176.043 175.800 -0.087 0.000 1.119 79 F CA -1.454 56.495 58.000 -0.084 0.000 1.069 79 F CB 1.117 40.040 39.000 -0.128 0.000 1.124 79 F HN -0.151 nan 8.300 nan 0.000 0.472 80 D N 5.929 126.380 120.400 0.086 0.000 2.325 80 D HA 0.138 4.779 4.640 0.001 0.000 0.251 80 D C -1.582 174.728 176.300 0.016 0.000 1.196 80 D CA -2.519 51.499 54.000 0.028 0.000 0.866 80 D CB 1.413 42.225 40.800 0.020 0.000 1.101 80 D HN 0.138 nan 8.370 nan 0.000 0.476 81 P HA -0.155 nan 4.420 nan 0.000 0.219 81 P C 0.869 178.150 177.300 -0.032 0.000 1.146 81 P CA 1.142 64.210 63.100 -0.052 0.000 0.808 81 P CB 0.358 32.023 31.700 -0.059 0.000 0.779 82 K N -0.013 120.380 120.400 -0.012 0.000 2.155 82 K HA -0.100 4.220 4.320 0.001 0.000 0.203 82 K C 2.095 178.704 176.600 0.015 0.000 1.052 82 K CA 1.134 57.421 56.287 -0.001 0.000 0.948 82 K CB -0.130 32.370 32.500 -0.001 0.000 0.728 82 K HN 0.250 nan 8.250 nan 0.000 0.448 83 E N 0.289 120.503 120.200 0.024 0.000 2.112 83 E HA -0.106 4.244 4.350 0.001 0.000 0.190 83 E C 1.952 178.586 176.600 0.058 0.000 0.979 83 E CA 0.707 57.132 56.400 0.042 0.000 0.814 83 E CB 0.147 29.879 29.700 0.054 0.000 0.762 83 E HN -0.005 nan 8.360 nan 0.000 0.460 84 V N 1.258 121.198 119.914 0.042 0.000 2.295 84 V HA -0.304 3.816 4.120 0.001 0.000 0.246 84 V C 2.281 178.463 176.094 0.146 0.000 1.049 84 V CA 1.739 64.078 62.300 0.065 0.000 1.024 84 V CB -0.406 31.351 31.823 -0.110 0.000 0.648 84 V HN 0.314 nan 8.190 nan 0.000 0.447 85 M N -0.488 119.141 119.600 0.048 0.000 2.086 85 M HA -0.234 4.247 4.480 0.001 0.000 0.261 85 M C 2.313 178.671 176.300 0.097 0.000 1.067 85 M CA 2.160 57.494 55.300 0.057 0.000 1.116 85 M CB -0.491 32.117 32.600 0.013 0.000 1.348 85 M HN 0.392 nan 8.290 nan 0.000 0.407 86 E N 0.341 120.583 120.200 0.070 0.000 2.077 86 E HA -0.194 4.156 4.350 0.001 0.000 0.193 86 E C 1.945 178.582 176.600 0.063 0.000 0.989 86 E CA 1.332 57.766 56.400 0.056 0.000 0.800 86 E CB 0.018 29.741 29.700 0.037 0.000 0.746 86 E HN 0.477 nan 8.360 nan 0.000 0.452 87 A N 0.289 123.154 122.820 0.074 0.000 1.877 87 A HA -0.217 4.104 4.320 0.001 0.000 0.216 87 A C 1.807 179.385 177.584 -0.010 0.000 1.186 87 A CA 1.959 54.008 52.037 0.021 0.000 0.620 87 A CB -0.882 18.118 19.000 -0.000 0.000 0.822 87 A HN 0.347 nan 8.150 nan 0.000 0.443 88 H N -0.357 118.732 119.070 0.032 0.000 2.326 88 H HA 0.086 4.643 4.556 0.000 0.000 0.301 88 H C 1.847 177.196 175.328 0.036 0.000 1.081 88 H CA 1.722 57.797 56.048 0.045 0.000 1.334 88 H CB -0.180 29.622 29.762 0.067 0.000 1.385 88 H HN 0.345 nan 8.280 nan 0.000 0.504 89 L N 0.289 121.605 121.223 0.155 0.000 2.395 89 L HA -0.048 4.292 4.340 0.001 0.000 0.218 89 L C 1.909 178.813 176.870 0.057 0.000 1.130 89 L CA 1.017 55.913 54.840 0.094 0.000 0.826 89 L CB -0.280 41.823 42.059 0.073 0.000 0.941 89 L HN 0.327 nan 8.230 nan 0.000 0.451 90 S N -0.794 114.933 115.700 0.046 0.000 2.593 90 S HA 0.141 4.611 4.470 0.001 0.000 0.217 90 S C 1.459 176.068 174.600 0.016 0.000 0.966 90 S CA 0.371 58.587 58.200 0.026 0.000 0.914 90 S CB 0.321 63.532 63.200 0.019 0.000 0.776 90 S HN 0.511 nan 8.310 nan 0.000 0.523 91 G N 1.681 110.491 108.800 0.017 0.000 2.132 91 G HA2 -0.196 3.765 3.960 0.001 0.000 0.228 91 G HA3 -0.196 3.765 3.960 0.001 0.000 0.228 91 G C -0.092 174.795 174.900 -0.022 0.000 1.000 91 G CA 0.018 45.121 45.100 0.005 0.000 0.693 91 G HN 0.550 nan 8.290 nan 0.000 0.515 92 N N 0.394 119.066 118.700 -0.046 0.000 2.644 92 N HA 0.214 4.955 4.740 0.001 0.000 0.313 92 N C -1.632 173.789 175.510 -0.147 0.000 1.863 92 N CA -0.631 52.378 53.050 -0.069 0.000 0.918 92 N CB 1.486 39.949 38.487 -0.040 0.000 1.320 92 N HN 0.227 nan 8.380 nan 0.000 0.490 93 P HA -0.126 nan 4.420 nan 0.000 0.218 93 P C 0.838 177.982 177.300 -0.260 0.000 1.148 93 P CA 1.267 64.052 63.100 -0.525 0.000 0.822 93 P CB 0.509 31.907 31.700 -0.504 0.000 0.784 94 E N 0.120 120.242 120.200 -0.131 0.000 2.516 94 E HA -0.048 4.302 4.350 0.001 0.000 0.199 94 E C 1.917 178.491 176.600 -0.044 0.000 1.069 94 E CA 0.739 57.100 56.400 -0.065 0.000 0.876 94 E CB -0.553 29.125 29.700 -0.037 0.000 0.843 94 E HN 0.419 nan 8.360 nan 0.000 0.530 95 S N -0.324 115.344 115.700 -0.054 0.000 2.481 95 S HA -0.002 4.468 4.470 0.001 0.000 0.231 95 S C 1.817 176.411 174.600 -0.010 0.000 0.996 95 S CA 0.364 58.550 58.200 -0.024 0.000 0.942 95 S CB 0.084 63.272 63.200 -0.020 0.000 0.768 95 S HN 0.270 nan 8.310 nan 0.000 0.520 96 I N -1.110 119.444 120.570 -0.027 0.000 4.607 96 I HA 0.216 4.387 4.170 0.001 0.000 0.324 96 I C 1.704 177.806 176.117 -0.024 0.000 1.279 96 I CA 0.086 61.382 61.300 -0.007 0.000 1.286 96 I CB 0.275 38.280 38.000 0.007 0.000 1.265 96 I HN 0.074 nan 8.210 nan 0.000 0.446 97 M N 1.291 120.886 119.600 -0.008 0.000 2.080 97 M HA -0.075 4.405 4.480 0.001 0.000 0.260 97 M C -0.499 175.815 176.300 0.023 0.000 1.068 97 M CA 2.109 57.430 55.300 0.035 0.000 1.109 97 M CB -2.498 30.143 32.600 0.068 0.000 1.342 97 M HN 0.061 nan 8.290 nan 0.000 0.405 98 P HA -0.171 nan 4.420 nan 0.000 0.215 98 P C 1.553 178.879 177.300 0.044 0.000 1.153 98 P CA 1.392 64.511 63.100 0.032 0.000 0.853 98 P CB -0.172 31.544 31.700 0.026 0.000 0.788 99 K N -0.055 120.375 120.400 0.049 0.000 2.026 99 K HA -0.137 4.183 4.320 0.001 0.000 0.208 99 K C 2.008 178.670 176.600 0.103 0.000 1.048 99 K CA 1.386 57.739 56.287 0.109 0.000 0.929 99 K CB -0.644 31.963 32.500 0.179 0.000 0.713 99 K HN 0.021 nan 8.250 nan 0.000 0.439 100 I N 0.784 121.267 120.570 -0.145 0.000 2.163 100 I HA -0.307 3.863 4.170 0.001 0.000 0.243 100 I C 2.566 178.686 176.117 0.006 0.000 1.085 100 I CA 1.367 62.438 61.300 -0.382 0.000 1.347 100 I CB -0.248 37.407 38.000 -0.577 0.000 1.044 100 I HN 0.199 nan 8.210 nan 0.000 0.408 101 R N 0.411 120.954 120.500 0.072 0.000 2.083 101 R HA -0.171 4.169 4.340 0.001 0.000 0.237 101 R C 2.262 178.624 176.300 0.104 0.000 1.137 101 R CA 1.331 57.505 56.100 0.123 0.000 0.951 101 R CB -0.281 30.071 30.300 0.086 0.000 0.851 101 R HN 0.347 nan 8.270 nan 0.000 0.434 102 E N 0.283 120.539 120.200 0.093 0.000 2.106 102 E HA -0.112 4.238 4.350 0.001 0.000 0.192 102 E C 2.183 178.849 176.600 0.109 0.000 0.984 102 E CA 0.853 57.305 56.400 0.087 0.000 0.806 102 E CB -0.193 29.552 29.700 0.075 0.000 0.750 102 E HN 0.132 nan 8.360 nan 0.000 0.458 103 V N 1.082 121.093 119.914 0.162 0.000 2.295 103 V HA -0.217 3.903 4.120 0.001 0.000 0.246 103 V C 2.566 178.752 176.094 0.154 0.000 1.049 103 V CA 1.334 63.745 62.300 0.185 0.000 1.024 103 V CB -0.507 31.520 31.823 0.340 0.000 0.648 103 V HN 0.060 nan 8.190 nan 0.000 0.447 104 V N -0.328 119.687 119.914 0.168 0.000 2.295 104 V HA -0.301 3.819 4.120 0.001 0.000 0.246 104 V C 2.415 178.570 176.094 0.101 0.000 1.049 104 V CA 2.177 64.566 62.300 0.149 0.000 1.024 104 V CB -0.725 31.230 31.823 0.221 0.000 0.648 104 V HN 0.522 nan 8.190 nan 0.000 0.447 105 K N 0.200 120.652 120.400 0.086 0.000 2.063 105 K HA -0.155 4.165 4.320 0.001 0.000 0.208 105 K C 2.308 178.936 176.600 0.047 0.000 1.048 105 K CA 1.548 57.867 56.287 0.054 0.000 0.928 105 K CB -0.478 32.048 32.500 0.043 0.000 0.713 105 K HN 0.481 nan 8.250 nan 0.000 0.442 106 A N 1.497 124.350 122.820 0.055 0.000 1.902 106 A HA -0.231 4.089 4.320 0.001 0.000 0.217 106 A C 2.049 179.658 177.584 0.041 0.000 1.181 106 A CA 1.865 53.929 52.037 0.045 0.000 0.623 106 A CB -0.352 18.677 19.000 0.048 0.000 0.818 106 A HN 0.134 nan 8.150 nan 0.000 0.443 107 K N 0.055 120.486 120.400 0.051 0.000 2.057 107 K HA 0.042 4.362 4.320 0.001 0.000 0.206 107 K C 2.001 178.625 176.600 0.039 0.000 1.050 107 K CA 1.527 57.842 56.287 0.046 0.000 0.935 107 K CB -0.526 32.009 32.500 0.058 0.000 0.715 107 K HN 0.319 nan 8.250 nan 0.000 0.439 108 A N 1.082 123.927 122.820 0.041 0.000 1.933 108 A HA -0.184 4.137 4.320 0.001 0.000 0.218 108 A C 1.831 179.429 177.584 0.023 0.000 1.175 108 A CA 1.726 53.781 52.037 0.030 0.000 0.628 108 A CB -0.455 18.561 19.000 0.026 0.000 0.814 108 A HN 0.341 nan 8.150 nan 0.000 0.444 109 K N -0.028 120.385 120.400 0.022 0.000 2.211 109 K HA -0.183 4.137 4.320 0.001 0.000 0.204 109 K C 1.550 178.160 176.600 0.017 0.000 1.047 109 K CA 1.531 57.828 56.287 0.017 0.000 0.935 109 K CB -0.129 32.382 32.500 0.017 0.000 0.728 109 K HN 0.901 nan 8.250 nan 0.000 0.452 110 E N 0.312 120.523 120.200 0.019 0.000 2.474 110 E HA 0.085 4.435 4.350 0.001 0.000 0.195 110 E C 0.097 176.708 176.600 0.018 0.000 1.039 110 E CA -0.054 56.357 56.400 0.018 0.000 0.881 110 E CB 0.204 29.915 29.700 0.018 0.000 0.970 110 E HN 0.115 nan 8.360 nan 0.000 0.486 111 L N 2.278 123.513 121.223 0.020 0.000 2.346 111 L HA 0.501 4.841 4.340 0.001 0.000 0.274 111 L C -2.249 174.632 176.870 0.017 0.000 1.007 111 L CA -2.684 52.168 54.840 0.020 0.000 0.818 111 L CB 1.647 43.721 42.059 0.025 0.000 1.284 111 L HN -0.066 nan 8.230 nan 0.000 0.424 112 P HA 0.174 nan 4.420 nan 0.000 0.274 112 P C -1.039 176.271 177.300 0.016 0.000 1.246 112 P CA -0.485 62.624 63.100 0.014 0.000 0.795 112 P CB 0.767 32.475 31.700 0.013 0.000 1.006 113 K N 1.135 121.544 120.400 0.015 0.000 2.138 113 K HA 0.281 4.601 4.320 0.001 0.000 0.251 113 K C -2.100 174.513 176.600 0.021 0.000 1.015 113 K CA -1.511 54.786 56.287 0.018 0.000 0.917 113 K CB -0.697 31.811 32.500 0.014 0.000 1.021 113 K HN 0.356 nan 8.250 nan 0.000 0.485 114 P HA -0.036 nan 4.420 nan 0.000 0.267 114 P C -2.018 175.300 177.300 0.030 0.000 1.200 114 P CA -0.651 62.469 63.100 0.033 0.000 0.772 114 P CB 0.093 31.827 31.700 0.057 0.000 0.855 115 P HA 0.126 nan 4.420 nan 0.000 0.257 115 P C 0.724 178.021 177.300 -0.006 0.000 1.281 115 P CA 0.538 63.643 63.100 0.009 0.000 0.826 115 P CB 0.380 32.090 31.700 0.017 0.000 1.237 116 K N 0.254 120.657 120.400 0.005 0.000 2.097 116 K HA 0.122 4.443 4.320 0.001 0.000 0.205 116 K C 0.842 177.441 176.600 -0.002 0.000 1.050 116 K CA 0.994 57.284 56.287 0.004 0.000 0.938 116 K CB 0.023 32.530 32.500 0.011 0.000 0.718 116 K HN 0.139 nan 8.250 nan 0.000 0.442 117 A N 0.467 123.289 122.820 0.003 0.000 2.427 117 A HA 0.459 4.780 4.320 0.001 0.000 0.298 117 A C -1.218 176.380 177.584 0.024 0.000 1.036 117 A CA -0.783 51.258 52.037 0.008 0.000 0.701 117 A CB 1.250 20.262 19.000 0.019 0.000 1.250 117 A HN 0.180 nan 8.150 nan 0.000 0.412 118 C N 2.564 121.884 119.300 0.033 0.000 2.369 118 C HA 0.610 5.070 4.460 0.001 0.000 0.322 118 C C 0.060 175.177 174.990 0.211 0.000 1.258 118 C CA -0.510 58.578 59.018 0.117 0.000 1.487 118 C CB 0.253 28.074 27.740 0.135 0.000 2.165 118 C HN 0.720 nan 8.230 nan 0.000 0.483 119 I N 4.392 125.070 120.570 0.180 0.000 2.315 119 I HA 0.338 4.509 4.170 0.001 0.000 0.291 119 I C 0.296 176.515 176.117 0.169 0.000 1.006 119 I CA 0.223 61.616 61.300 0.156 0.000 1.265 119 I CB 0.331 38.379 38.000 0.079 0.000 1.387 119 I HN 0.654 nan 8.210 nan 0.000 0.475 120 H N 6.006 125.145 119.070 0.115 0.000 2.834 120 H HA 0.438 4.995 4.556 0.001 0.000 0.369 120 H C 0.218 175.557 175.328 0.018 0.000 1.174 120 H CA -0.795 55.336 56.048 0.139 0.000 1.165 120 H CB 2.941 32.720 29.762 0.029 0.000 1.820 120 H HN 0.484 nan 8.280 nan 0.000 0.558 121 L N 0.974 122.248 121.223 0.085 0.000 2.616 121 L HA 0.216 4.557 4.340 0.001 0.000 0.229 121 L C 0.213 177.070 176.870 -0.021 0.000 1.110 121 L CA 0.279 55.119 54.840 0.001 0.000 0.884 121 L CB 0.858 42.858 42.059 -0.098 0.000 1.115 121 L HN 0.123 nan 8.230 nan 0.000 0.481 122 V N -1.046 118.869 119.914 0.001 0.000 2.932 122 V HA 0.346 4.466 4.120 0.001 0.000 0.307 122 V C -0.973 175.105 176.094 -0.027 0.000 1.147 122 V CA -0.626 61.662 62.300 -0.020 0.000 0.951 122 V CB 2.098 33.924 31.823 0.005 0.000 1.031 122 V HN 0.195 nan 8.190 nan 0.000 0.426 123 H N 6.643 125.733 119.070 0.034 0.000 2.886 123 H HA 0.204 4.760 4.556 0.001 0.000 0.329 123 H C -1.800 173.529 175.328 0.003 0.000 1.044 123 H CA -0.455 55.604 56.048 0.017 0.000 1.456 123 H CB 0.977 30.749 29.762 0.016 0.000 1.464 123 H HN 0.475 nan 8.280 nan 0.000 0.573 124 P HA -0.189 nan 4.420 nan 0.000 0.217 124 P C 0.790 178.109 177.300 0.032 0.000 1.148 124 P CA 1.363 64.490 63.100 0.045 0.000 0.828 124 P CB 0.291 32.005 31.700 0.022 0.000 0.783 125 E N -0.829 119.388 120.200 0.028 0.000 2.268 125 E HA -0.144 4.206 4.350 0.001 0.000 0.195 125 E C 1.015 177.624 176.600 0.016 0.000 0.995 125 E CA 0.696 57.089 56.400 -0.012 0.000 0.836 125 E CB -0.368 29.298 29.700 -0.058 0.000 0.763 125 E HN 0.330 nan 8.360 nan 0.000 0.491 126 D N 0.111 120.543 120.400 0.054 0.000 2.355 126 D HA -0.066 4.574 4.640 0.001 0.000 0.218 126 D C 1.391 177.715 176.300 0.041 0.000 1.004 126 D CA 0.499 54.526 54.000 0.046 0.000 0.880 126 D CB 0.716 41.561 40.800 0.075 0.000 0.911 126 D HN 0.145 nan 8.370 nan 0.000 0.528 127 V N -3.883 116.065 119.914 0.057 0.000 3.214 127 V HA 0.578 4.698 4.120 0.001 0.000 0.330 127 V C 1.261 177.475 176.094 0.200 0.000 1.403 127 V CA 0.319 62.671 62.300 0.085 0.000 1.143 127 V CB 0.285 32.145 31.823 0.061 0.000 1.098 127 V HN 0.124 nan 8.190 nan 0.000 0.463 128 G N 0.780 109.648 108.800 0.113 0.000 2.175 128 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 128 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 128 G C -0.070 174.832 174.900 0.003 0.000 0.982 128 G CA 0.149 45.295 45.100 0.076 0.000 0.641 128 G HN 0.584 nan 8.290 nan 0.000 0.527 129 L N 0.839 122.062 121.223 0.000 0.000 2.397 129 L HA 0.413 4.754 4.340 0.001 0.000 0.271 129 L C 0.976 177.797 176.870 -0.082 0.000 1.148 129 L CA -0.442 54.373 54.840 -0.042 0.000 0.825 129 L CB 0.669 42.710 42.059 -0.030 0.000 1.117 129 L HN 0.027 nan 8.230 nan 0.000 0.456 130 K N 2.074 122.413 120.400 -0.101 0.000 2.202 130 K HA 0.495 4.815 4.320 0.001 0.000 0.264 130 K C -0.491 175.981 176.600 -0.214 0.000 1.010 130 K CA -0.468 55.737 56.287 -0.136 0.000 0.940 130 K CB 1.737 34.170 32.500 -0.112 0.000 0.983 130 K HN 0.485 nan 8.250 nan 0.000 0.475 131 V N -1.908 117.817 119.914 -0.315 0.000 2.962 131 V HA 0.754 4.874 4.120 0.001 0.000 0.313 131 V C -0.526 175.294 176.094 -0.456 0.000 1.099 131 V CA -0.526 61.425 62.300 -0.582 0.000 0.971 131 V CB 1.933 33.045 31.823 -1.186 0.000 1.028 131 V HN 0.853 nan 8.190 nan 0.000 0.430 132 T N 0.990 115.297 114.554 -0.412 0.000 2.821 132 T HA 0.521 4.871 4.350 0.001 0.000 0.306 132 T C 0.586 175.310 174.700 0.040 0.000 1.313 132 T CA 0.285 62.290 62.100 -0.158 0.000 1.012 132 T CB 1.918 70.738 68.868 -0.081 0.000 1.298 132 T HN 1.568 nan 8.240 nan 0.000 0.502 133 S N 0.692 116.453 115.700 0.102 0.000 2.540 133 S HA 0.241 4.712 4.470 0.001 0.000 0.218 133 S C 0.184 174.847 174.600 0.105 0.000 0.977 133 S CA -0.195 58.107 58.200 0.170 0.000 0.918 133 S CB 0.129 63.424 63.200 0.160 0.000 0.806 133 S HN 0.637 nan 8.310 nan 0.000 0.496 134 D N 1.965 122.401 120.400 0.061 0.000 2.412 134 D HA 0.262 4.902 4.640 0.001 0.000 0.224 134 D C -0.161 176.153 176.300 0.023 0.000 1.093 134 D CA -0.260 53.769 54.000 0.049 0.000 0.850 134 D CB 1.155 41.977 40.800 0.036 0.000 1.046 134 D HN -0.076 nan 8.370 nan 0.000 0.507 135 D N 3.007 123.423 120.400 0.026 0.000 2.178 135 D HA -0.131 4.509 4.640 0.001 0.000 0.201 135 D C 1.788 178.040 176.300 -0.080 0.000 0.980 135 D CA 0.862 54.806 54.000 -0.092 0.000 0.842 135 D CB 0.285 40.998 40.800 -0.144 0.000 0.948 135 D HN 0.496 nan 8.370 nan 0.000 0.472 136 R N 0.618 121.152 120.500 0.056 0.000 2.075 136 R HA -0.073 4.267 4.340 0.001 0.000 0.232 136 R C 2.230 178.549 176.300 0.033 0.000 1.126 136 R CA 0.922 57.074 56.100 0.086 0.000 0.963 136 R CB -0.223 30.145 30.300 0.113 0.000 0.858 136 R HN 0.289 nan 8.270 nan 0.000 0.435 137 E N 1.093 121.302 120.200 0.015 0.000 2.085 137 E HA -0.216 4.134 4.350 0.001 0.000 0.194 137 E C 1.976 178.562 176.600 -0.023 0.000 0.994 137 E CA 1.269 57.667 56.400 -0.002 0.000 0.801 137 E CB -0.033 29.663 29.700 -0.007 0.000 0.743 137 E HN 0.359 nan 8.360 nan 0.000 0.453 138 A N 0.943 123.736 122.820 -0.044 0.000 1.883 138 A HA -0.173 4.147 4.320 0.001 0.000 0.217 138 A C 2.431 179.977 177.584 -0.064 0.000 1.186 138 A CA 2.080 54.077 52.037 -0.067 0.000 0.624 138 A CB -0.972 17.972 19.000 -0.094 0.000 0.822 138 A HN 0.354 nan 8.150 nan 0.000 0.444 139 V N -1.248 118.624 119.914 -0.070 0.000 3.041 139 V HA 0.016 4.137 4.120 0.001 0.000 0.260 139 V C 0.926 177.027 176.094 0.011 0.000 1.105 139 V CA 1.134 63.416 62.300 -0.030 0.000 1.125 139 V CB -1.142 30.679 31.823 -0.003 0.000 0.730 139 V HN 0.582 nan 8.190 nan 0.000 0.479 140 E N 1.557 121.764 120.200 0.013 0.000 2.493 140 E HA 0.290 4.640 4.350 0.001 0.000 0.255 140 E C 1.298 177.901 176.600 0.005 0.000 0.999 140 E CA 0.697 57.107 56.400 0.018 0.000 0.934 140 E CB -0.155 29.554 29.700 0.015 0.000 0.940 140 E HN 0.798 nan 8.360 nan 0.000 0.473 141 G N 2.848 111.653 108.800 0.008 0.000 2.166 141 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 141 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 141 G C 0.247 175.142 174.900 -0.008 0.000 0.986 141 G CA 0.224 45.323 45.100 -0.001 0.000 0.683 141 G HN 0.848 nan 8.290 nan 0.000 0.527 142 A N -0.060 122.755 122.820 -0.007 0.000 2.409 142 A HA 0.573 4.894 4.320 0.001 0.000 0.262 142 A C 1.136 178.712 177.584 -0.014 0.000 1.113 142 A CA 0.490 52.517 52.037 -0.017 0.000 0.790 142 A CB 0.384 19.373 19.000 -0.019 0.000 1.046 142 A HN 0.281 nan 8.150 nan 0.000 0.496 143 D N 1.450 121.836 120.400 -0.024 0.000 2.194 143 D HA 0.062 4.702 4.640 0.001 0.000 0.204 143 D C 0.195 176.478 176.300 -0.028 0.000 0.964 143 D CA 1.369 55.355 54.000 -0.023 0.000 0.846 143 D CB 0.243 41.027 40.800 -0.027 0.000 0.962 143 D HN 0.564 nan 8.370 nan 0.000 0.490 144 I N 1.194 121.739 120.570 -0.041 0.000 2.533 144 I HA 0.198 4.368 4.170 0.001 0.000 0.290 144 I C -0.831 175.261 176.117 -0.041 0.000 1.056 144 I CA -0.805 60.464 61.300 -0.052 0.000 1.057 144 I CB 3.056 40.995 38.000 -0.100 0.000 1.240 144 I HN -0.384 nan 8.210 nan 0.000 0.423 145 V N 6.927 126.837 119.914 -0.007 0.000 2.334 145 V HA 0.428 4.549 4.120 0.001 0.000 0.281 145 V C 0.023 176.158 176.094 0.069 0.000 1.016 145 V CA -0.372 61.946 62.300 0.031 0.000 0.832 145 V CB 1.528 33.398 31.823 0.078 0.000 0.999 145 V HN 0.474 nan 8.190 nan 0.000 0.439 146 I N 5.085 125.681 120.570 0.043 0.000 2.304 146 I HA 0.375 4.545 4.170 0.001 0.000 0.291 146 I C 0.704 176.953 176.117 0.220 0.000 1.018 146 I CA -0.062 61.293 61.300 0.092 0.000 1.260 146 I CB 1.786 39.781 38.000 -0.008 0.000 1.390 146 I HN 0.689 nan 8.210 nan 0.000 0.475 147 T N 2.937 117.663 114.554 0.286 0.000 2.902 147 T HA 0.338 4.688 4.350 0.001 0.000 0.283 147 T C -0.612 174.314 174.700 0.378 0.000 1.009 147 T CA -0.586 61.713 62.100 0.333 0.000 1.051 147 T CB 1.858 70.977 68.868 0.418 0.000 0.999 147 T HN 0.699 nan 8.240 nan 0.000 0.474 148 W N 5.200 126.587 121.300 0.145 0.000 1.713 148 W HA 0.422 5.082 4.660 -0.001 0.000 0.303 148 W C -2.200 174.381 176.519 0.103 0.000 0.915 148 W CA -0.878 56.532 57.345 0.109 0.000 1.751 148 W CB 0.346 29.869 29.460 0.104 0.000 1.955 148 W HN 0.628 nan 8.180 nan 0.000 0.405 149 L N 3.233 124.491 121.223 0.057 0.000 2.332 149 L HA 0.585 4.926 4.340 0.001 0.000 0.269 149 L C -1.750 175.110 176.870 -0.016 0.000 1.016 149 L CA -2.098 52.797 54.840 0.092 0.000 0.809 149 L CB 1.378 43.542 42.059 0.175 0.000 1.280 149 L HN -0.062 nan 8.230 nan 0.000 0.447 150 P HA 0.084 nan 4.420 nan 0.000 0.270 150 P C -1.012 176.269 177.300 -0.033 0.000 1.223 150 P CA -0.257 62.836 63.100 -0.011 0.000 0.785 150 P CB 0.547 32.260 31.700 0.022 0.000 0.923 151 K N 0.741 121.110 120.400 -0.052 0.000 2.090 151 K HA 0.574 4.894 4.320 0.001 0.000 0.250 151 K C 0.420 177.003 176.600 -0.028 0.000 1.004 151 K CA 0.316 56.573 56.287 -0.050 0.000 0.919 151 K CB 0.275 32.737 32.500 -0.063 0.000 1.045 151 K HN 0.784 nan 8.250 nan 0.000 0.471 152 G N 0.973 109.758 108.800 -0.026 0.000 2.409 152 G HA2 -0.214 3.746 3.960 0.001 0.000 0.421 152 G HA3 -0.214 3.746 3.960 0.001 0.000 0.421 152 G C -0.763 174.128 174.900 -0.016 0.000 1.259 152 G CA -0.296 44.793 45.100 -0.018 0.000 1.011 152 G HN 0.715 nan 8.290 nan 0.000 0.497 153 N N 0.225 118.916 118.700 -0.014 0.000 2.410 153 N HA 0.135 4.875 4.740 0.001 0.000 0.231 153 N C 1.172 176.674 175.510 -0.014 0.000 1.172 153 N CA 0.172 53.212 53.050 -0.017 0.000 0.849 153 N CB 0.598 39.073 38.487 -0.020 0.000 1.116 153 N HN 0.446 nan 8.380 nan 0.000 0.485 154 K N 0.526 120.923 120.400 -0.004 0.000 2.211 154 K HA 0.068 4.388 4.320 0.001 0.000 0.201 154 K C 1.608 178.214 176.600 0.011 0.000 1.052 154 K CA 0.562 56.852 56.287 0.006 0.000 0.973 154 K CB 0.123 32.634 32.500 0.018 0.000 0.766 154 K HN 0.439 nan 8.250 nan 0.000 0.466 155 Q N 0.379 120.190 119.800 0.018 0.000 2.119 155 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 155 Q C -0.861 175.109 176.000 -0.050 0.000 0.972 155 Q CA 1.183 57.006 55.803 0.033 0.000 0.847 155 Q CB -0.926 27.870 28.738 0.098 0.000 0.903 155 Q HN 0.170 nan 8.270 nan 0.000 0.433 156 P HA -0.168 nan 4.420 nan 0.000 0.216 156 P C 0.515 177.722 177.300 -0.155 0.000 1.153 156 P CA 1.377 64.382 63.100 -0.159 0.000 0.858 156 P CB -0.021 31.605 31.700 -0.123 0.000 0.789 157 D N -1.200 119.146 120.400 -0.090 0.000 2.183 157 D HA -0.058 4.583 4.640 0.001 0.000 0.203 157 D C 1.986 178.250 176.300 -0.060 0.000 0.969 157 D CA 0.870 54.828 54.000 -0.070 0.000 0.842 157 D CB -0.463 40.317 40.800 -0.034 0.000 0.957 157 D HN 0.208 nan 8.370 nan 0.000 0.484 158 I N 0.491 121.045 120.570 -0.026 0.000 2.233 158 I HA -0.180 3.990 4.170 0.001 0.000 0.243 158 I C 2.319 178.396 176.117 -0.067 0.000 1.093 158 I CA 0.689 62.023 61.300 0.057 0.000 1.380 158 I CB -0.013 38.081 38.000 0.158 0.000 1.067 158 I HN -0.084 nan 8.210 nan 0.000 0.413 159 I N 1.195 121.596 120.570 -0.282 0.000 2.252 159 I HA -0.278 3.893 4.170 0.001 0.000 0.245 159 I C 2.529 178.139 176.117 -0.846 0.000 1.102 159 I CA 1.249 62.036 61.300 -0.855 0.000 1.385 159 I CB -0.412 37.160 38.000 -0.713 0.000 1.064 159 I HN 0.262 nan 8.210 nan 0.000 0.414 160 K N 1.630 121.753 120.400 -0.461 0.000 2.281 160 K HA -0.190 4.130 4.320 0.001 0.000 0.203 160 K C 1.725 178.182 176.600 -0.239 0.000 1.046 160 K CA 1.416 57.509 56.287 -0.323 0.000 0.938 160 K CB -0.300 32.077 32.500 -0.204 0.000 0.737 160 K HN 0.268 nan 8.250 nan 0.000 0.458 161 K N 0.196 120.475 120.400 -0.201 0.000 2.366 161 K HA -0.032 4.289 4.320 0.001 0.000 0.198 161 K C 1.055 177.690 176.600 0.059 0.000 1.044 161 K CA 1.105 57.372 56.287 -0.034 0.000 0.973 161 K CB 0.037 32.572 32.500 0.057 0.000 0.767 161 K HN 0.456 nan 8.250 nan 0.000 0.475 162 F N -3.619 116.353 119.950 0.035 0.000 2.871 162 F HA 0.488 5.016 4.527 0.000 0.000 0.344 162 F C 1.513 177.362 175.800 0.082 0.000 1.078 162 F CA -0.524 57.512 58.000 0.060 0.000 1.149 162 F CB -0.222 38.826 39.000 0.080 0.000 1.087 162 F HN -0.214 nan 8.300 nan 0.000 0.557 163 A N 1.969 124.668 122.820 -0.201 0.000 1.940 163 A HA -0.234 4.086 4.320 0.001 0.000 0.219 163 A C 2.048 179.708 177.584 0.126 0.000 1.176 163 A CA 2.129 54.171 52.037 0.008 0.000 0.631 163 A CB -1.140 17.774 19.000 -0.143 0.000 0.814 163 A HN 0.619 nan 8.150 nan 0.000 0.446 164 D N 0.056 120.497 120.400 0.068 0.000 2.310 164 D HA 0.019 4.659 4.640 0.001 0.000 0.212 164 D C 1.510 177.867 176.300 0.095 0.000 0.965 164 D CA 1.172 55.214 54.000 0.070 0.000 0.879 164 D CB -0.219 40.605 40.800 0.039 0.000 0.921 164 D HN 0.413 nan 8.370 nan 0.000 0.510 165 A N 0.470 123.374 122.820 0.140 0.000 2.178 165 A HA 0.220 4.540 4.320 0.001 0.000 0.211 165 A C 1.382 179.041 177.584 0.126 0.000 1.157 165 A CA -0.342 51.772 52.037 0.129 0.000 0.780 165 A CB -0.208 18.880 19.000 0.146 0.000 0.828 165 A HN 0.192 nan 8.150 nan 0.000 0.476 166 I N 1.505 122.171 120.570 0.160 0.000 2.529 166 I HA 0.166 4.337 4.170 0.001 0.000 0.284 166 I C -2.244 173.917 176.117 0.074 0.000 1.082 166 I CA -1.967 59.411 61.300 0.130 0.000 1.406 166 I CB 0.849 38.949 38.000 0.167 0.000 1.405 166 I HN 0.027 nan 8.210 nan 0.000 0.548 167 P HA -0.023 nan 4.420 nan 0.000 0.267 167 P C -0.388 176.925 177.300 0.022 0.000 1.200 167 P CA -0.253 62.865 63.100 0.029 0.000 0.772 167 P CB 0.416 32.126 31.700 0.017 0.000 0.855 168 E N 1.720 121.932 120.200 0.020 0.000 2.529 168 E HA 0.096 4.446 4.350 0.001 0.000 0.259 168 E C 1.132 177.736 176.600 0.007 0.000 0.966 168 E CA 0.911 57.320 56.400 0.015 0.000 0.937 168 E CB -0.567 29.142 29.700 0.015 0.000 0.923 168 E HN 0.755 nan 8.360 nan 0.000 0.468 169 G N 2.680 111.481 108.800 0.003 0.000 2.175 169 G HA2 -0.367 3.594 3.960 0.001 0.000 0.265 169 G HA3 -0.367 3.594 3.960 0.001 0.000 0.265 169 G C 0.414 175.310 174.900 -0.007 0.000 0.979 169 G CA 0.273 45.372 45.100 -0.001 0.000 0.663 169 G HN 0.897 nan 8.290 nan 0.000 0.533 170 A N -0.594 122.219 122.820 -0.011 0.000 2.492 170 A HA 0.530 4.850 4.320 0.001 0.000 0.236 170 A C 0.757 178.326 177.584 -0.025 0.000 1.078 170 A CA 0.457 52.485 52.037 -0.015 0.000 0.773 170 A CB 0.251 19.245 19.000 -0.009 0.000 1.023 170 A HN 0.848 nan 8.150 nan 0.000 0.504 171 I N 1.361 121.922 120.570 -0.014 0.000 2.371 171 I HA 0.299 4.469 4.170 0.001 0.000 0.290 171 I C -0.615 175.501 176.117 -0.001 0.000 1.028 171 I CA -0.140 61.160 61.300 -0.001 0.000 1.345 171 I CB 1.179 39.183 38.000 0.007 0.000 1.407 171 I HN 0.251 nan 8.210 nan 0.000 0.501 172 V N 4.906 124.825 119.914 0.008 0.000 2.531 172 V HA 0.491 4.611 4.120 0.001 0.000 0.301 172 V C 0.089 176.343 176.094 0.266 0.000 1.034 172 V CA -0.544 61.796 62.300 0.067 0.000 0.865 172 V CB 1.915 33.634 31.823 -0.174 0.000 0.995 172 V HN 0.855 nan 8.190 nan 0.000 0.424 173 T N 0.944 115.673 114.554 0.291 0.000 2.924 173 T HA 0.842 5.193 4.350 0.001 0.000 0.291 173 T C -0.676 174.034 174.700 0.016 0.000 1.045 173 T CA -0.652 61.566 62.100 0.197 0.000 1.015 173 T CB 1.978 70.917 68.868 0.118 0.000 1.103 173 T HN 0.981 nan 8.240 nan 0.000 0.496 174 H N 0.089 118.961 119.070 -0.330 0.000 2.797 174 H HA 0.923 5.479 4.556 0.000 0.000 0.362 174 H C -0.094 175.139 175.328 -0.159 0.000 1.183 174 H CA -0.909 54.797 56.048 -0.570 0.000 1.197 174 H CB 1.296 30.320 29.762 -1.229 0.000 1.835 174 H HN 0.931 nan 8.280 nan 0.000 0.567 175 A N -0.096 122.651 122.820 -0.122 0.000 3.837 175 A HA 0.336 4.656 4.320 0.001 0.000 0.167 175 A C 1.510 178.862 177.584 -0.386 0.000 0.997 175 A CA -0.154 51.727 52.037 -0.260 0.000 0.865 175 A CB -0.203 18.630 19.000 -0.280 0.000 1.484 175 A HN 1.221 nan 8.150 nan 0.000 0.688 176 C N -1.009 117.853 119.300 -0.730 0.000 2.472 176 C HA 0.107 4.568 4.460 0.001 0.000 0.278 176 C C 1.959 176.810 174.990 -0.231 0.000 1.447 176 C CA 1.431 60.107 59.018 -0.569 0.000 1.773 176 C CB -2.014 25.403 27.740 -0.539 0.000 1.793 176 C HN 0.782 nan 8.230 nan 0.000 0.544 177 T N -1.783 112.622 114.554 -0.248 0.000 3.129 177 T HA 0.385 4.735 4.350 0.001 0.000 0.251 177 T C 0.189 174.823 174.700 -0.110 0.000 1.117 177 T CA 0.203 62.200 62.100 -0.172 0.000 1.034 177 T CB -0.119 68.633 68.868 -0.194 0.000 0.968 177 T HN 0.737 nan 8.240 nan 0.000 0.526 178 I N 0.737 121.239 120.570 -0.113 0.000 2.842 178 I HA 0.455 4.625 4.170 0.001 0.000 0.297 178 I C -3.024 172.948 176.117 -0.241 0.000 1.380 178 I CA -2.862 58.354 61.300 -0.140 0.000 1.018 178 I CB 2.616 40.548 38.000 -0.114 0.000 1.311 178 I HN -0.170 nan 8.210 nan 0.000 0.439 179 P HA 0.308 nan 4.420 nan 0.000 0.277 179 P C 0.185 177.268 177.300 -0.361 0.000 1.240 179 P CA -0.274 62.716 63.100 -0.184 0.000 0.798 179 P CB 0.751 32.408 31.700 -0.072 0.000 0.979 180 T N -0.321 114.081 114.554 -0.254 0.000 2.720 180 T HA -0.148 4.202 4.350 0.001 0.000 0.268 180 T C 1.571 176.089 174.700 -0.304 0.000 1.037 180 T CA 2.097 64.097 62.100 -0.166 0.000 1.144 180 T CB -1.027 67.951 68.868 0.184 0.000 0.864 180 T HN 0.464 nan 8.240 nan 0.000 0.444 181 T N 2.142 116.534 114.554 -0.271 0.000 2.652 181 T HA -0.106 4.245 4.350 0.001 0.000 0.267 181 T C 2.037 176.625 174.700 -0.186 0.000 1.039 181 T CA 1.220 63.141 62.100 -0.300 0.000 1.153 181 T CB -0.227 68.612 68.868 -0.048 0.000 0.863 181 T HN 0.445 nan 8.240 nan 0.000 0.428 182 K N 0.122 120.461 120.400 -0.102 0.000 2.032 182 K HA -0.067 4.253 4.320 0.001 0.000 0.209 182 K C 2.054 178.643 176.600 -0.018 0.000 1.048 182 K CA 1.286 57.540 56.287 -0.055 0.000 0.927 182 K CB -0.414 32.061 32.500 -0.043 0.000 0.712 182 K HN 0.209 nan 8.250 nan 0.000 0.441 183 F N 1.793 121.637 119.950 -0.177 0.000 2.069 183 F HA -0.253 4.275 4.527 0.001 0.000 0.298 183 F C 2.282 178.133 175.800 0.083 0.000 1.113 183 F CA 1.570 59.532 58.000 -0.063 0.000 1.214 183 F CB -0.565 38.362 39.000 -0.121 0.000 0.978 183 F HN 0.006 nan 8.300 nan 0.000 0.474 184 A N -0.288 122.542 122.820 0.017 0.000 1.940 184 A HA -0.261 4.060 4.320 0.001 0.000 0.219 184 A C 2.141 179.728 177.584 0.005 0.000 1.176 184 A CA 1.994 54.022 52.037 -0.016 0.000 0.631 184 A CB -0.797 18.055 19.000 -0.248 0.000 0.814 184 A HN 0.368 nan 8.150 nan 0.000 0.446 185 K N 0.326 120.696 120.400 -0.051 0.000 2.097 185 K HA -0.036 4.284 4.320 0.001 0.000 0.206 185 K C 1.562 178.107 176.600 -0.092 0.000 1.049 185 K CA 1.487 57.751 56.287 -0.039 0.000 0.933 185 K CB -0.567 31.908 32.500 -0.041 0.000 0.717 185 K HN 0.538 nan 8.250 nan 0.000 0.442 186 I N -0.236 120.219 120.570 -0.190 0.000 2.127 186 I HA -0.283 3.887 4.170 0.001 0.000 0.241 186 I C 1.760 177.631 176.117 -0.411 0.000 1.075 186 I CA 1.451 62.534 61.300 -0.361 0.000 1.334 186 I CB -0.329 37.330 38.000 -0.569 0.000 1.040 186 I HN 0.064 nan 8.210 nan 0.000 0.405 187 F N 0.945 120.753 119.950 -0.235 0.000 2.186 187 F HA -0.188 4.339 4.527 0.000 0.000 0.299 187 F C 2.561 178.298 175.800 -0.105 0.000 1.090 187 F CA 1.436 59.325 58.000 -0.185 0.000 1.307 187 F CB -0.552 38.325 39.000 -0.206 0.000 1.019 187 F HN -0.045 nan 8.300 nan 0.000 0.489 188 K N 0.440 120.890 120.400 0.083 0.000 2.057 188 K HA -0.196 4.124 4.320 0.001 0.000 0.207 188 K C 1.512 178.115 176.600 0.005 0.000 1.049 188 K CA 1.936 58.254 56.287 0.051 0.000 0.931 188 K CB -0.223 32.309 32.500 0.053 0.000 0.714 188 K HN 0.084 nan 8.250 nan 0.000 0.440 189 D N 0.652 121.029 120.400 -0.038 0.000 2.263 189 D HA -0.111 4.530 4.640 0.001 0.000 0.208 189 D C 1.379 177.642 176.300 -0.063 0.000 0.971 189 D CA 0.877 54.844 54.000 -0.055 0.000 0.867 189 D CB 0.120 40.871 40.800 -0.082 0.000 0.929 189 D HN 0.273 nan 8.370 nan 0.000 0.492 190 L N -0.659 120.518 121.223 -0.076 0.000 2.653 190 L HA 0.235 4.576 4.340 0.001 0.000 0.231 190 L C 1.178 178.036 176.870 -0.019 0.000 1.153 190 L CA 0.007 54.803 54.840 -0.074 0.000 0.933 190 L CB 0.150 42.126 42.059 -0.140 0.000 1.175 190 L HN 0.024 nan 8.230 nan 0.000 0.473 191 G N 0.782 109.582 108.800 0.001 0.000 2.198 191 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 191 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 191 G C 0.382 175.306 174.900 0.040 0.000 1.042 191 G CA -0.186 44.925 45.100 0.018 0.000 0.791 191 G HN 0.240 nan 8.290 nan 0.000 0.502 192 R N -0.303 120.239 120.500 0.070 0.000 2.903 192 R HA 0.328 4.668 4.340 0.001 0.000 0.363 192 R C 1.170 177.519 176.300 0.082 0.000 1.161 192 R CA -0.281 55.874 56.100 0.092 0.000 1.109 192 R CB 0.274 30.675 30.300 0.169 0.000 1.399 192 R HN 0.468 nan 8.270 nan 0.000 0.587 193 E N 0.686 120.923 120.200 0.063 0.000 2.204 193 E HA -0.183 4.167 4.350 0.001 0.000 0.195 193 E C 1.333 177.959 176.600 0.043 0.000 0.990 193 E CA 1.517 57.952 56.400 0.059 0.000 0.821 193 E CB 0.093 29.823 29.700 0.050 0.000 0.750 193 E HN 0.439 nan 8.360 nan 0.000 0.477 194 D N 0.560 120.978 120.400 0.031 0.000 2.263 194 D HA -0.167 4.473 4.640 0.001 0.000 0.208 194 D C 0.515 176.818 176.300 0.005 0.000 0.971 194 D CA 0.403 54.415 54.000 0.020 0.000 0.867 194 D CB -0.078 40.732 40.800 0.018 0.000 0.929 194 D HN 0.212 nan 8.370 nan 0.000 0.492 195 L N 1.351 122.564 121.223 -0.017 0.000 2.439 195 L HA 0.076 4.417 4.340 0.001 0.000 0.269 195 L C 0.670 177.514 176.870 -0.042 0.000 1.179 195 L CA -0.285 54.514 54.840 -0.069 0.000 0.828 195 L CB 0.366 42.300 42.059 -0.207 0.000 1.106 195 L HN -0.105 nan 8.230 nan 0.000 0.467 196 N N 3.962 122.644 118.700 -0.030 0.000 2.482 196 N HA 0.233 4.973 4.740 0.001 0.000 0.242 196 N C -0.588 174.945 175.510 0.039 0.000 1.100 196 N CA -0.278 52.785 53.050 0.021 0.000 0.946 196 N CB 0.916 39.420 38.487 0.029 0.000 1.227 196 N HN 0.292 nan 8.380 nan 0.000 0.508 197 I N 1.346 121.972 120.570 0.094 0.000 2.342 197 I HA 0.288 4.459 4.170 0.001 0.000 0.291 197 I C 1.108 177.391 176.117 0.278 0.000 1.010 197 I CA 0.026 61.429 61.300 0.171 0.000 1.308 197 I CB 0.923 39.026 38.000 0.170 0.000 1.400 197 I HN 0.314 nan 8.210 nan 0.000 0.488 198 T N 4.027 118.760 114.554 0.298 0.000 2.612 198 T HA 0.600 4.950 4.350 0.001 0.000 0.296 198 T C -0.868 173.931 174.700 0.166 0.000 1.148 198 T CA -0.286 61.969 62.100 0.258 0.000 1.077 198 T CB 1.408 70.390 68.868 0.190 0.000 1.591 198 T HN 0.673 nan 8.240 nan 0.000 0.479 199 S N 0.227 115.946 115.700 0.032 0.000 2.566 199 S HA 0.708 5.178 4.470 0.001 0.000 0.298 199 S C -1.582 173.049 174.600 0.051 0.000 1.083 199 S CA -0.618 57.422 58.200 -0.266 0.000 0.978 199 S CB 1.665 64.648 63.200 -0.361 0.000 1.073 199 S HN 0.728 nan 8.310 nan 0.000 0.491 200 Y N 2.083 122.324 120.300 -0.097 0.000 2.535 200 Y HA 0.328 4.879 4.550 0.002 0.000 0.351 200 Y C -0.456 175.556 175.900 0.186 0.000 1.050 200 Y CA -0.520 57.587 58.100 0.013 0.000 1.168 200 Y CB 0.172 38.593 38.460 -0.064 0.000 1.116 200 Y HN 0.977 nan 8.280 nan 0.000 0.654 201 H N 5.127 124.242 119.070 0.074 0.000 2.488 201 H HA 0.369 4.926 4.556 0.001 0.000 0.322 201 H C -2.169 173.333 175.328 0.291 0.000 1.078 201 H CA -2.642 53.509 56.048 0.173 0.000 1.260 201 H CB 2.319 32.128 29.762 0.079 0.000 1.425 201 H HN 0.271 nan 8.280 nan 0.000 0.471 202 P HA 0.047 nan 4.420 nan 0.000 0.227 202 P C 0.718 178.336 177.300 0.530 0.000 1.161 202 P CA 1.345 64.770 63.100 0.542 0.000 0.788 202 P CB 0.396 32.377 31.700 0.468 0.000 0.822 203 G N -0.418 108.707 108.800 0.543 0.000 2.233 203 G HA2 -0.264 3.697 3.960 0.001 0.000 0.270 203 G HA3 -0.264 3.697 3.960 0.001 0.000 0.270 203 G C 0.112 175.079 174.900 0.111 0.000 1.011 203 G CA 0.190 45.361 45.100 0.120 0.000 0.762 203 G HN 0.780 nan 8.290 nan 0.000 0.511 204 C N -2.385 117.002 119.300 0.145 0.000 2.986 204 C HA 0.475 4.935 4.460 0.001 0.000 0.326 204 C C 0.233 175.253 174.990 0.051 0.000 1.335 204 C CA -0.086 58.965 59.018 0.056 0.000 1.223 204 C CB 0.541 28.320 27.740 0.064 0.000 1.354 204 C HN 1.752 nan 8.230 nan 0.000 0.447 205 V N 1.352 121.235 119.914 -0.051 0.000 2.572 205 V HA 0.416 4.536 4.120 0.001 0.000 0.291 205 V C -1.612 174.505 176.094 0.039 0.000 1.039 205 V CA -0.361 61.899 62.300 -0.066 0.000 1.055 205 V CB 0.630 32.250 31.823 -0.337 0.000 0.969 205 V HN 0.784 nan 8.190 nan 0.000 0.482 206 P HA -0.172 nan 4.420 nan 0.000 0.218 206 P C 1.467 178.806 177.300 0.065 0.000 1.148 206 P CA 1.615 64.755 63.100 0.067 0.000 0.822 206 P CB 0.080 31.679 31.700 -0.167 0.000 0.784 207 E N -0.518 119.704 120.200 0.036 0.000 2.338 207 E HA -0.153 4.197 4.350 0.001 0.000 0.197 207 E C 1.779 178.383 176.600 0.008 0.000 1.007 207 E CA 0.865 57.286 56.400 0.036 0.000 0.849 207 E CB -0.821 28.888 29.700 0.015 0.000 0.774 207 E HN 0.317 nan 8.360 nan 0.000 0.506 208 M N 0.049 119.649 119.600 -0.000 0.000 2.552 208 M HA 0.122 4.603 4.480 0.001 0.000 0.264 208 M C 0.037 176.372 176.300 0.059 0.000 1.159 208 M CA 0.689 55.999 55.300 0.017 0.000 1.176 208 M CB 0.636 33.227 32.600 -0.015 0.000 1.327 208 M HN -0.223 nan 8.290 nan 0.000 0.481 209 K N 0.344 120.789 120.400 0.074 0.000 2.427 209 K HA 0.441 4.761 4.320 0.001 0.000 0.252 209 K C -0.735 175.930 176.600 0.108 0.000 0.931 209 K CA -0.630 55.714 56.287 0.094 0.000 0.793 209 K CB 1.970 34.536 32.500 0.110 0.000 1.211 209 K HN 0.184 nan 8.250 nan 0.000 0.426 210 G N 3.206 112.059 108.800 0.087 0.000 2.639 210 G HA2 0.210 4.171 3.960 0.001 0.000 0.312 210 G HA3 0.210 4.171 3.960 0.001 0.000 0.312 210 G C -0.535 174.393 174.900 0.047 0.000 0.911 210 G CA 0.041 45.181 45.100 0.066 0.000 1.410 210 G HN 0.599 nan 8.290 nan 0.000 0.469 211 Q N -0.331 119.504 119.800 0.059 0.000 2.527 211 Q HA 0.693 5.034 4.340 0.001 0.000 0.280 211 Q C -2.319 173.655 176.000 -0.043 0.000 0.977 211 Q CA -1.065 54.741 55.803 0.006 0.000 0.837 211 Q CB 2.374 31.211 28.738 0.164 0.000 1.454 211 Q HN 0.395 nan 8.270 nan 0.000 0.387 212 V N 1.315 121.073 119.914 -0.260 0.000 3.120 212 V HA 0.644 4.764 4.120 0.001 0.000 0.303 212 V C -2.192 173.658 176.094 -0.407 0.000 1.238 212 V CA -0.467 61.667 62.300 -0.276 0.000 1.008 212 V CB 2.495 33.948 31.823 -0.617 0.000 1.064 212 V HN 0.803 nan 8.190 nan 0.000 0.434 213 Y N 5.251 125.567 120.300 0.027 0.000 2.338 213 Y HA 0.699 5.249 4.550 -0.001 0.000 0.333 213 Y C 0.013 175.946 175.900 0.055 0.000 0.968 213 Y CA -0.621 57.529 58.100 0.084 0.000 1.123 213 Y CB 1.940 40.395 38.460 -0.009 0.000 1.165 213 Y HN 0.430 nan 8.280 nan 0.000 0.452 214 I N 3.339 124.019 120.570 0.183 0.000 2.410 214 I HA 0.551 4.722 4.170 0.001 0.000 0.286 214 I C -0.222 175.990 176.117 0.158 0.000 1.009 214 I CA -0.914 60.479 61.300 0.155 0.000 1.111 214 I CB 1.478 39.574 38.000 0.159 0.000 1.262 214 I HN 0.718 nan 8.210 nan 0.000 0.443 215 A N 6.241 129.160 122.820 0.165 0.000 2.409 215 A HA 0.414 4.734 4.320 0.001 0.000 0.262 215 A C -0.045 177.652 177.584 0.188 0.000 1.113 215 A CA -0.164 51.988 52.037 0.193 0.000 0.790 215 A CB 0.216 19.374 19.000 0.262 0.000 1.046 215 A HN 0.747 nan 8.150 nan 0.000 0.496 216 E N 0.368 120.658 120.200 0.151 0.000 2.222 216 E HA 0.587 4.938 4.350 0.001 0.000 0.272 216 E C 0.810 177.466 176.600 0.093 0.000 0.982 216 E CA 0.084 56.547 56.400 0.105 0.000 0.842 216 E CB 1.407 31.133 29.700 0.044 0.000 1.144 216 E HN 1.086 nan 8.360 nan 0.000 0.397 217 G N 0.866 109.664 108.800 -0.003 0.000 2.380 217 G HA2 -0.236 3.725 3.960 0.001 0.000 0.197 217 G HA3 -0.236 3.725 3.960 0.001 0.000 0.197 217 G C 0.176 174.789 174.900 -0.479 0.000 1.001 217 G CA -0.389 44.561 45.100 -0.251 0.000 0.668 217 G HN 0.529 nan 8.290 nan 0.000 0.483 218 Y N 1.171 121.518 120.300 0.079 0.000 2.588 218 Y HA 0.735 5.285 4.550 -0.000 0.000 0.247 218 Y C 1.014 176.956 175.900 0.070 0.000 1.157 218 Y CA 0.200 58.351 58.100 0.084 0.000 1.215 218 Y CB 1.131 39.666 38.460 0.124 0.000 1.245 218 Y HN 0.644 nan 8.280 nan 0.000 0.534 219 A N 0.050 122.958 122.820 0.146 0.000 2.556 219 A HA 0.652 4.972 4.320 0.001 0.000 0.294 219 A C -0.145 177.471 177.584 0.053 0.000 1.091 219 A CA -0.598 51.500 52.037 0.101 0.000 0.704 219 A CB 0.639 19.708 19.000 0.116 0.000 1.300 219 A HN 0.113 nan 8.150 nan 0.000 0.406 220 S N -0.032 115.691 115.700 0.039 0.000 2.573 220 S HA 0.117 4.587 4.470 0.001 0.000 0.277 220 S C 0.814 175.428 174.600 0.023 0.000 1.346 220 S CA 0.657 58.871 58.200 0.023 0.000 1.034 220 S CB 0.821 64.033 63.200 0.019 0.000 0.879 220 S HN 0.840 nan 8.310 nan 0.000 0.528 221 E N 0.711 120.918 120.200 0.011 0.000 2.118 221 E HA -0.237 4.113 4.350 0.001 0.000 0.195 221 E C 1.924 178.533 176.600 0.015 0.000 0.992 221 E CA 1.438 57.842 56.400 0.006 0.000 0.804 221 E CB -0.141 29.557 29.700 -0.004 0.000 0.741 221 E HN 0.905 nan 8.360 nan 0.000 0.458 222 E N -0.032 120.178 120.200 0.017 0.000 2.038 222 E HA -0.245 4.106 4.350 0.001 0.000 0.195 222 E C 1.958 178.578 176.600 0.033 0.000 1.000 222 E CA 1.214 57.627 56.400 0.023 0.000 0.803 222 E CB -0.180 29.531 29.700 0.018 0.000 0.750 222 E HN 0.302 nan 8.360 nan 0.000 0.448 223 A N 0.545 123.386 122.820 0.035 0.000 1.883 223 A HA -0.157 4.164 4.320 0.001 0.000 0.217 223 A C 2.445 180.066 177.584 0.062 0.000 1.186 223 A CA 1.644 53.707 52.037 0.043 0.000 0.624 223 A CB -0.790 18.236 19.000 0.043 0.000 0.822 223 A HN 0.248 nan 8.150 nan 0.000 0.444 224 V N 0.600 120.552 119.914 0.063 0.000 2.295 224 V HA -0.283 3.838 4.120 0.001 0.000 0.246 224 V C 2.284 178.438 176.094 0.100 0.000 1.049 224 V CA 2.396 64.744 62.300 0.079 0.000 1.024 224 V CB -1.125 30.731 31.823 0.054 0.000 0.648 224 V HN 0.595 nan 8.190 nan 0.000 0.447 225 N N -0.129 118.616 118.700 0.074 0.000 2.223 225 N HA -0.171 4.569 4.740 0.001 0.000 0.185 225 N C 1.778 177.376 175.510 0.146 0.000 1.016 225 N CA 1.265 54.385 53.050 0.116 0.000 0.863 225 N CB -0.277 38.251 38.487 0.068 0.000 0.983 225 N HN 0.487 nan 8.380 nan 0.000 0.429 226 K N 0.226 120.680 120.400 0.090 0.000 2.026 226 K HA -0.119 4.201 4.320 0.001 0.000 0.208 226 K C 1.795 178.438 176.600 0.071 0.000 1.048 226 K CA 1.004 57.330 56.287 0.064 0.000 0.929 226 K CB -0.237 32.286 32.500 0.037 0.000 0.713 226 K HN 0.074 nan 8.250 nan 0.000 0.439 227 L N 0.569 121.849 121.223 0.095 0.000 2.093 227 L HA -0.143 4.197 4.340 0.001 0.000 0.208 227 L C 2.165 179.128 176.870 0.155 0.000 1.085 227 L CA 1.559 56.467 54.840 0.113 0.000 0.755 227 L CB -0.735 41.406 42.059 0.137 0.000 0.904 227 L HN 0.290 nan 8.230 nan 0.000 0.435 228 Y N 0.408 120.728 120.300 0.033 0.000 2.128 228 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 228 Y C 2.404 178.291 175.900 -0.022 0.000 1.154 228 Y CA 2.101 60.199 58.100 -0.004 0.000 1.149 228 Y CB -0.130 38.321 38.460 -0.014 0.000 0.976 228 Y HN 0.254 nan 8.280 nan 0.000 0.505 229 E N 0.455 120.621 120.200 -0.058 0.000 2.077 229 E HA -0.193 4.157 4.350 0.001 0.000 0.193 229 E C 2.399 178.918 176.600 -0.133 0.000 0.989 229 E CA 1.610 57.920 56.400 -0.150 0.000 0.800 229 E CB -0.458 29.231 29.700 -0.018 0.000 0.746 229 E HN 0.623 nan 8.360 nan 0.000 0.452 230 I N 0.629 121.166 120.570 -0.055 0.000 2.179 230 I HA -0.182 3.988 4.170 0.001 0.000 0.242 230 I C 2.469 178.572 176.117 -0.024 0.000 1.088 230 I CA 1.337 62.618 61.300 -0.033 0.000 1.357 230 I CB -0.488 37.504 38.000 -0.014 0.000 1.051 230 I HN 0.117 nan 8.210 nan 0.000 0.409 231 G N 0.560 109.358 108.800 -0.003 0.000 2.418 231 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 231 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 231 G C 1.727 176.514 174.900 -0.188 0.000 1.158 231 G CA 0.453 45.533 45.100 -0.034 0.000 0.771 231 G HN 0.281 nan 8.290 nan 0.000 0.545 232 K N -0.217 119.995 120.400 -0.314 0.000 2.063 232 K HA -0.055 4.265 4.320 0.001 0.000 0.208 232 K C 2.380 178.865 176.600 -0.192 0.000 1.048 232 K CA 0.914 57.001 56.287 -0.333 0.000 0.928 232 K CB -0.162 32.064 32.500 -0.455 0.000 0.713 232 K HN 0.227 nan 8.250 nan 0.000 0.442 233 I N 0.652 121.137 120.570 -0.141 0.000 2.233 233 I HA -0.147 4.023 4.170 0.001 0.000 0.243 233 I C 2.458 178.549 176.117 -0.044 0.000 1.093 233 I CA 1.135 62.386 61.300 -0.081 0.000 1.380 233 I CB -1.409 36.553 38.000 -0.063 0.000 1.067 233 I HN 0.057 nan 8.210 nan 0.000 0.413 234 A N 0.507 123.312 122.820 -0.025 0.000 1.929 234 A HA -0.093 4.228 4.320 0.001 0.000 0.216 234 A C 2.340 179.938 177.584 0.023 0.000 1.176 234 A CA 1.054 53.104 52.037 0.021 0.000 0.628 234 A CB -0.204 18.833 19.000 0.062 0.000 0.816 234 A HN 0.284 nan 8.150 nan 0.000 0.444 235 R N -2.263 118.222 120.500 -0.026 0.000 2.307 235 R HA 0.219 4.560 4.340 0.001 0.000 0.200 235 R C 1.513 177.781 176.300 -0.053 0.000 0.893 235 R CA 0.896 56.976 56.100 -0.033 0.000 1.042 235 R CB 0.382 30.610 30.300 -0.119 0.000 1.059 235 R HN 0.672 nan 8.270 nan 0.000 0.530 236 G N 1.561 110.309 108.800 -0.086 0.000 2.454 236 G HA2 -0.293 3.667 3.960 0.001 0.000 0.225 236 G HA3 -0.293 3.667 3.960 0.001 0.000 0.225 236 G C 0.125 174.932 174.900 -0.156 0.000 1.138 236 G CA 0.148 45.193 45.100 -0.092 0.000 0.667 236 G HN 0.277 nan 8.290 nan 0.000 0.512 237 K N 0.427 120.703 120.400 -0.206 0.000 2.422 237 K HA 0.756 5.077 4.320 0.001 0.000 0.251 237 K C -0.662 175.631 176.600 -0.512 0.000 0.933 237 K CA -0.085 55.986 56.287 -0.361 0.000 0.798 237 K CB 2.532 34.862 32.500 -0.283 0.000 1.238 237 K HN 0.904 nan 8.250 nan 0.000 0.428 238 A N 2.601 124.989 122.820 -0.720 0.000 2.449 238 A HA 0.824 5.145 4.320 0.001 0.000 0.302 238 A C -1.625 175.549 177.584 -0.684 0.000 1.048 238 A CA -0.669 51.009 52.037 -0.598 0.000 0.708 238 A CB 0.711 19.455 19.000 -0.427 0.000 1.274 238 A HN 0.576 nan 8.150 nan 0.000 0.410 239 F N 1.085 120.959 119.950 -0.127 0.000 2.529 239 F HA 0.500 5.028 4.527 0.002 0.000 0.320 239 F C 0.353 176.168 175.800 0.025 0.000 1.118 239 F CA -0.418 57.561 58.000 -0.035 0.000 0.915 239 F CB 2.564 41.471 39.000 -0.154 0.000 1.161 239 F HN 0.432 nan 8.300 nan 0.000 0.445 240 K N 5.112 125.609 120.400 0.160 0.000 2.182 240 K HA 0.808 5.128 4.320 0.001 0.000 0.262 240 K C -0.620 176.032 176.600 0.086 0.000 0.957 240 K CA -0.736 55.587 56.287 0.060 0.000 0.842 240 K CB 2.016 34.424 32.500 -0.152 0.000 1.099 240 K HN 0.779 nan 8.250 nan 0.000 0.438 241 M N 0.049 119.706 119.600 0.094 0.000 2.603 241 M HA 0.457 4.938 4.480 0.001 0.000 0.275 241 M C -3.021 173.321 176.300 0.069 0.000 1.226 241 M CA -2.426 52.918 55.300 0.074 0.000 0.870 241 M CB 1.950 34.602 32.600 0.087 0.000 1.716 241 M HN 0.111 nan 8.290 nan 0.000 0.482 242 P HA 0.053 nan 4.420 nan 0.000 0.265 242 P C 0.358 177.714 177.300 0.093 0.000 1.187 242 P CA 0.513 63.645 63.100 0.053 0.000 0.766 242 P CB 0.504 32.217 31.700 0.022 0.000 0.820 243 A N 4.411 127.324 122.820 0.156 0.000 1.978 243 A HA -0.229 4.092 4.320 0.001 0.000 0.220 243 A C 1.748 179.424 177.584 0.154 0.000 1.170 243 A CA 1.800 53.969 52.037 0.220 0.000 0.636 243 A CB -1.212 18.032 19.000 0.406 0.000 0.810 243 A HN 0.735 nan 8.150 nan 0.000 0.448 244 N N 0.178 118.949 118.700 0.118 0.000 2.520 244 N HA -0.068 4.673 4.740 0.001 0.000 0.185 244 N C 1.271 176.793 175.510 0.020 0.000 1.068 244 N CA 1.086 54.177 53.050 0.068 0.000 0.911 244 N CB -0.290 38.229 38.487 0.053 0.000 0.961 244 N HN 0.540 nan 8.380 nan 0.000 0.446 245 L N 0.073 121.303 121.223 0.011 0.000 2.554 245 L HA 0.165 4.505 4.340 0.001 0.000 0.225 245 L C 2.098 178.937 176.870 -0.053 0.000 1.104 245 L CA -0.164 54.654 54.840 -0.037 0.000 0.866 245 L CB -0.033 41.997 42.059 -0.049 0.000 1.047 245 L HN -0.025 nan 8.230 nan 0.000 0.468 246 I N 0.670 121.232 120.570 -0.014 0.000 2.127 246 I HA -0.220 3.950 4.170 0.001 0.000 0.241 246 I C 2.613 178.642 176.117 -0.147 0.000 1.075 246 I CA 1.970 63.230 61.300 -0.066 0.000 1.334 246 I CB -1.598 36.421 38.000 0.032 0.000 1.040 246 I HN 0.258 nan 8.210 nan 0.000 0.405 247 G N 1.881 110.641 108.800 -0.066 0.000 2.480 247 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 247 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 247 G C -0.437 174.398 174.900 -0.109 0.000 1.200 247 G CA 0.757 45.814 45.100 -0.071 0.000 0.782 247 G HN 0.289 nan 8.290 nan 0.000 0.554 248 P HA -0.094 nan 4.420 nan 0.000 0.217 248 P C 2.019 179.231 177.300 -0.147 0.000 1.151 248 P CA 1.168 64.201 63.100 -0.112 0.000 0.849 248 P CB -0.081 31.555 31.700 -0.108 0.000 0.787 249 V N -1.798 118.002 119.914 -0.190 0.000 2.535 249 V HA -0.144 3.976 4.120 0.001 0.000 0.246 249 V C 2.267 178.151 176.094 -0.350 0.000 1.045 249 V CA 1.765 63.914 62.300 -0.252 0.000 1.058 249 V CB -0.854 30.810 31.823 -0.265 0.000 0.689 249 V HN 0.181 nan 8.190 nan 0.000 0.461 250 C N -1.266 117.792 119.300 -0.402 0.000 2.609 250 C HA 0.188 4.649 4.460 0.001 0.000 0.305 250 C C 1.059 175.919 174.990 -0.216 0.000 1.319 250 C CA -0.640 58.103 59.018 -0.459 0.000 1.793 250 C CB -0.350 26.895 27.740 -0.824 0.000 2.260 250 C HN 0.481 nan 8.230 nan 0.000 0.535 251 D N 1.219 121.530 120.400 -0.149 0.000 2.414 251 D HA 0.091 4.731 4.640 0.001 0.000 0.251 251 D C 1.280 177.530 176.300 -0.084 0.000 1.252 251 D CA -0.181 53.772 54.000 -0.079 0.000 0.999 251 D CB 0.074 40.840 40.800 -0.056 0.000 1.093 251 D HN 0.309 nan 8.370 nan 0.000 0.515 252 M N -0.674 118.887 119.600 -0.064 0.000 2.632 252 M HA -0.034 4.446 4.480 0.001 0.000 0.256 252 M C 1.608 177.870 176.300 -0.063 0.000 1.080 252 M CA 0.931 56.194 55.300 -0.062 0.000 1.084 252 M CB -0.615 31.954 32.600 -0.052 0.000 1.439 252 M HN 0.317 nan 8.290 nan 0.000 0.509 253 C N 0.258 119.517 119.300 -0.068 0.000 2.466 253 C HA 0.090 4.550 4.460 0.001 0.000 0.283 253 C C 2.914 177.856 174.990 -0.080 0.000 1.472 253 C CA 0.160 59.136 59.018 -0.071 0.000 1.765 253 C CB -2.164 25.533 27.740 -0.072 0.000 1.724 253 C HN 0.765 nan 8.230 nan 0.000 0.560 254 S N 2.524 118.170 115.700 -0.090 0.000 2.420 254 S HA -0.156 4.314 4.470 0.001 0.000 0.237 254 S C 2.009 176.566 174.600 -0.071 0.000 1.023 254 S CA 1.534 59.676 58.200 -0.096 0.000 0.991 254 S CB -0.721 62.409 63.200 -0.116 0.000 0.792 254 S HN 0.945 nan 8.310 nan 0.000 0.488 255 A N 1.415 124.198 122.820 -0.062 0.000 1.902 255 A HA 0.085 4.406 4.320 0.001 0.000 0.217 255 A C 2.422 179.976 177.584 -0.049 0.000 1.181 255 A CA 1.599 53.606 52.037 -0.049 0.000 0.623 255 A CB -1.004 17.969 19.000 -0.045 0.000 0.818 255 A HN 0.469 nan 8.150 nan 0.000 0.443 256 V N -0.350 119.529 119.914 -0.059 0.000 2.307 256 V HA -0.203 3.918 4.120 0.001 0.000 0.245 256 V C 2.734 178.793 176.094 -0.060 0.000 1.045 256 V CA 2.404 64.664 62.300 -0.066 0.000 1.024 256 V CB -1.339 30.435 31.823 -0.082 0.000 0.651 256 V HN 0.590 nan 8.190 nan 0.000 0.449 257 T N 0.726 115.241 114.554 -0.065 0.000 2.684 257 T HA -0.225 4.125 4.350 0.001 0.000 0.267 257 T C 2.070 176.770 174.700 0.001 0.000 1.036 257 T CA 1.842 63.906 62.100 -0.061 0.000 1.148 257 T CB -0.502 68.313 68.868 -0.089 0.000 0.863 257 T HN 0.569 nan 8.240 nan 0.000 0.436 258 A N 1.199 124.020 122.820 0.002 0.000 1.902 258 A HA -0.125 4.195 4.320 0.001 0.000 0.217 258 A C 2.584 180.188 177.584 0.032 0.000 1.181 258 A CA 2.107 54.166 52.037 0.036 0.000 0.623 258 A CB -1.219 17.780 19.000 -0.002 0.000 0.818 258 A HN 0.483 nan 8.150 nan 0.000 0.443 259 T N -0.436 114.117 114.554 -0.001 0.000 2.737 259 T HA -0.087 4.263 4.350 0.001 0.000 0.265 259 T C 1.912 176.609 174.700 -0.003 0.000 1.038 259 T CA 1.524 63.617 62.100 -0.013 0.000 1.144 259 T CB -0.397 68.452 68.868 -0.032 0.000 0.866 259 T HN 0.150 nan 8.240 nan 0.000 0.434 260 V N 0.579 120.492 119.914 -0.002 0.000 2.295 260 V HA -0.159 3.962 4.120 0.001 0.000 0.246 260 V C 2.130 178.274 176.094 0.083 0.000 1.049 260 V CA 1.529 63.831 62.300 0.003 0.000 1.024 260 V CB -0.719 31.084 31.823 -0.035 0.000 0.648 260 V HN 0.428 nan 8.190 nan 0.000 0.447 261 Y N 1.381 121.649 120.300 -0.054 0.000 2.181 261 Y HA -0.198 4.354 4.550 0.003 0.000 0.288 261 Y C 2.455 178.338 175.900 -0.028 0.000 1.146 261 Y CA 1.076 59.153 58.100 -0.039 0.000 1.164 261 Y CB -0.988 37.447 38.460 -0.042 0.000 0.982 261 Y HN 0.169 nan 8.280 nan 0.000 0.515 262 A N -0.152 122.674 122.820 0.011 0.000 1.908 262 A HA -0.147 4.173 4.320 0.001 0.000 0.218 262 A C 2.614 180.172 177.584 -0.043 0.000 1.181 262 A CA 1.937 53.928 52.037 -0.078 0.000 0.627 262 A CB -1.602 17.366 19.000 -0.054 0.000 0.818 262 A HN 0.535 nan 8.150 nan 0.000 0.445 263 G N -0.175 108.619 108.800 -0.011 0.000 2.446 263 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 263 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 263 G C 1.566 176.483 174.900 0.028 0.000 1.168 263 G CA 1.093 46.187 45.100 -0.010 0.000 0.771 263 G HN 0.442 nan 8.290 nan 0.000 0.551 264 L N -0.172 121.079 121.223 0.046 0.000 2.046 264 L HA -0.027 4.313 4.340 0.001 0.000 0.208 264 L C 2.936 179.864 176.870 0.097 0.000 1.077 264 L CA 0.624 55.522 54.840 0.097 0.000 0.747 264 L CB -0.432 41.709 42.059 0.136 0.000 0.896 264 L HN 0.192 nan 8.230 nan 0.000 0.432 265 L N -0.499 120.724 121.223 0.001 0.000 2.056 265 L HA -0.156 4.184 4.340 0.001 0.000 0.207 265 L C 2.870 179.723 176.870 -0.028 0.000 1.078 265 L CA 1.158 55.964 54.840 -0.057 0.000 0.749 265 L CB -0.724 41.211 42.059 -0.208 0.000 0.901 265 L HN 0.212 nan 8.230 nan 0.000 0.433 266 A N -0.836 121.970 122.820 -0.023 0.000 1.898 266 A HA -0.264 4.056 4.320 0.001 0.000 0.216 266 A C 2.210 179.789 177.584 -0.008 0.000 1.181 266 A CA 1.383 53.402 52.037 -0.031 0.000 0.620 266 A CB -0.865 18.111 19.000 -0.040 0.000 0.819 266 A HN 0.434 nan 8.150 nan 0.000 0.442 267 Y N 0.488 120.737 120.300 -0.084 0.000 2.097 267 Y HA -0.245 4.304 4.550 -0.003 0.000 0.282 267 Y C 2.551 178.430 175.900 -0.035 0.000 1.152 267 Y CA 2.294 60.350 58.100 -0.074 0.000 1.136 267 Y CB -0.423 38.003 38.460 -0.057 0.000 0.975 267 Y HN 0.315 nan 8.280 nan 0.000 0.498 268 R N 0.204 120.720 120.500 0.027 0.000 2.094 268 R HA -0.219 4.121 4.340 0.001 0.000 0.239 268 R C 1.780 178.031 176.300 -0.082 0.000 1.137 268 R CA 2.377 58.454 56.100 -0.038 0.000 0.943 268 R CB -0.541 29.780 30.300 0.035 0.000 0.850 268 R HN 0.359 nan 8.270 nan 0.000 0.433 269 D N 0.040 120.406 120.400 -0.056 0.000 2.123 269 D HA -0.135 4.506 4.640 0.001 0.000 0.196 269 D C 1.747 178.016 176.300 -0.052 0.000 0.992 269 D CA 1.594 55.567 54.000 -0.045 0.000 0.833 269 D CB -0.333 40.445 40.800 -0.037 0.000 0.954 269 D HN 0.431 nan 8.370 nan 0.000 0.455 270 A N 0.368 123.123 122.820 -0.107 0.000 1.877 270 A HA -0.141 4.179 4.320 0.001 0.000 0.216 270 A C 2.508 180.098 177.584 0.010 0.000 1.186 270 A CA 1.348 53.333 52.037 -0.087 0.000 0.620 270 A CB -0.761 18.029 19.000 -0.350 0.000 0.822 270 A HN 0.158 nan 8.150 nan 0.000 0.443 271 V N 0.400 120.221 119.914 -0.154 0.000 2.379 271 V HA -0.196 3.924 4.120 0.001 0.000 0.245 271 V C 2.990 179.081 176.094 -0.004 0.000 1.044 271 V CA 2.418 64.657 62.300 -0.103 0.000 1.036 271 V CB -1.076 30.543 31.823 -0.339 0.000 0.664 271 V HN 0.863 nan 8.190 nan 0.000 0.453 272 T N -1.976 112.567 114.554 -0.019 0.000 2.894 272 T HA -0.099 4.251 4.350 0.001 0.000 0.258 272 T C 1.843 176.552 174.700 0.015 0.000 1.043 272 T CA 1.002 63.108 62.100 0.010 0.000 1.141 272 T CB -0.159 68.715 68.868 0.010 0.000 0.873 272 T HN 0.388 nan 8.240 nan 0.000 0.449 273 K N 0.194 120.605 120.400 0.018 0.000 2.166 273 K HA 0.256 4.576 4.320 0.001 0.000 0.201 273 K C 2.091 178.715 176.600 0.039 0.000 1.052 273 K CA 0.552 56.853 56.287 0.024 0.000 0.969 273 K CB 0.091 32.603 32.500 0.021 0.000 0.761 273 K HN 0.263 nan 8.250 nan 0.000 0.459 274 I N 0.629 121.246 120.570 0.078 0.000 2.628 274 I HA -0.060 4.111 4.170 0.001 0.000 0.255 274 I C 1.920 178.059 176.117 0.037 0.000 1.119 274 I CA 1.114 62.470 61.300 0.093 0.000 1.448 274 I CB -0.562 37.585 38.000 0.246 0.000 1.133 274 I HN 0.090 nan 8.210 nan 0.000 0.438 275 L N 0.532 121.792 121.223 0.061 0.000 2.509 275 L HA 0.207 4.548 4.340 0.001 0.000 0.222 275 L C 1.580 178.442 176.870 -0.014 0.000 1.123 275 L CA 0.731 55.577 54.840 0.010 0.000 0.856 275 L CB -0.432 41.658 42.059 0.053 0.000 0.985 275 L HN 0.481 nan 8.230 nan 0.000 0.456 276 G N 0.500 109.299 108.800 -0.001 0.000 2.148 276 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 276 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 276 G C 0.396 175.283 174.900 -0.022 0.000 0.981 276 G CA 0.209 45.301 45.100 -0.014 0.000 0.670 276 G HN 0.519 nan 8.290 nan 0.000 0.528 277 A N 0.114 122.926 122.820 -0.013 0.000 2.304 277 A HA 0.794 5.115 4.320 0.001 0.000 0.271 277 A C -1.486 176.124 177.584 0.044 0.000 1.091 277 A CA -0.999 51.025 52.037 -0.022 0.000 0.812 277 A CB 0.523 19.499 19.000 -0.039 0.000 1.056 277 A HN 0.180 nan 8.150 nan 0.000 0.489 278 P HA 0.256 nan 4.420 nan 0.000 0.272 278 P C 0.767 178.142 177.300 0.125 0.000 1.223 278 P CA 0.485 63.635 63.100 0.084 0.000 0.784 278 P CB 0.759 32.512 31.700 0.087 0.000 0.923 279 A N 2.096 124.967 122.820 0.084 0.000 1.917 279 A HA -0.242 4.078 4.320 0.001 0.000 0.219 279 A C 1.699 179.339 177.584 0.094 0.000 1.182 279 A CA 2.058 54.141 52.037 0.078 0.000 0.633 279 A CB -1.362 17.671 19.000 0.055 0.000 0.819 279 A HN 0.502 nan 8.150 nan 0.000 0.448 280 D N -1.338 119.122 120.400 0.100 0.000 2.182 280 D HA -0.134 4.506 4.640 0.001 0.000 0.201 280 D C 1.534 177.909 176.300 0.125 0.000 0.986 280 D CA 1.199 55.256 54.000 0.096 0.000 0.847 280 D CB -0.393 40.461 40.800 0.090 0.000 0.942 280 D HN 0.523 nan 8.370 nan 0.000 0.467 281 F N 1.522 121.493 119.950 0.036 0.000 2.113 281 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 281 F C 2.207 178.054 175.800 0.079 0.000 1.103 281 F CA 1.365 59.392 58.000 0.046 0.000 1.248 281 F CB -0.341 38.677 39.000 0.031 0.000 0.999 281 F HN -0.060 nan 8.300 nan 0.000 0.475 282 A N 0.084 122.928 122.820 0.040 0.000 1.883 282 A HA -0.306 4.015 4.320 0.001 0.000 0.217 282 A C 2.252 179.876 177.584 0.066 0.000 1.186 282 A CA 2.026 54.075 52.037 0.018 0.000 0.624 282 A CB -1.203 17.812 19.000 0.026 0.000 0.822 282 A HN 0.618 nan 8.150 nan 0.000 0.444 283 Q N -0.935 118.887 119.800 0.038 0.000 2.030 283 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 283 Q C 2.178 178.160 176.000 -0.029 0.000 0.986 283 Q CA 2.094 57.913 55.803 0.026 0.000 0.843 283 Q CB -0.244 28.513 28.738 0.032 0.000 0.904 283 Q HN 0.766 nan 8.270 nan 0.000 0.420 284 M N -0.555 119.002 119.600 -0.071 0.000 2.108 284 M HA -0.232 4.249 4.480 0.001 0.000 0.261 284 M C 1.757 177.970 176.300 -0.144 0.000 1.066 284 M CA 1.529 56.773 55.300 -0.094 0.000 1.107 284 M CB -0.076 32.472 32.600 -0.087 0.000 1.356 284 M HN 0.296 nan 8.290 nan 0.000 0.406 285 M N 0.672 120.123 119.600 -0.249 0.000 2.067 285 M HA -0.108 4.372 4.480 0.001 0.000 0.260 285 M C 2.561 178.764 176.300 -0.162 0.000 1.069 285 M CA 2.023 57.194 55.300 -0.216 0.000 1.117 285 M CB -1.735 30.734 32.600 -0.219 0.000 1.334 285 M HN 0.547 nan 8.290 nan 0.000 0.407 286 A N -0.021 122.726 122.820 -0.121 0.000 1.902 286 A HA -0.216 4.104 4.320 0.001 0.000 0.217 286 A C 2.063 179.576 177.584 -0.119 0.000 1.181 286 A CA 2.040 53.966 52.037 -0.185 0.000 0.623 286 A CB -0.939 18.016 19.000 -0.074 0.000 0.818 286 A HN 0.556 nan 8.150 nan 0.000 0.443 287 D N -0.398 119.958 120.400 -0.072 0.000 2.104 287 D HA -0.221 4.419 4.640 0.001 0.000 0.194 287 D C 1.892 178.161 176.300 -0.052 0.000 0.994 287 D CA 1.618 55.590 54.000 -0.048 0.000 0.830 287 D CB -0.184 40.597 40.800 -0.030 0.000 0.959 287 D HN 0.684 nan 8.370 nan 0.000 0.452 288 E N 0.397 120.557 120.200 -0.065 0.000 2.035 288 E HA -0.246 4.104 4.350 0.001 0.000 0.204 288 E C 2.081 178.643 176.600 -0.063 0.000 1.025 288 E CA 1.726 58.091 56.400 -0.058 0.000 0.835 288 E CB -0.265 29.396 29.700 -0.065 0.000 0.764 288 E HN 0.237 nan 8.360 nan 0.000 0.457 289 A N 1.007 123.768 122.820 -0.098 0.000 1.892 289 A HA -0.202 4.118 4.320 0.001 0.000 0.218 289 A C 2.343 179.881 177.584 -0.076 0.000 1.188 289 A CA 1.839 53.813 52.037 -0.106 0.000 0.631 289 A CB -0.884 18.009 19.000 -0.178 0.000 0.822 289 A HN 0.384 nan 8.150 nan 0.000 0.447 290 L N -1.112 120.068 121.223 -0.072 0.000 2.027 290 L HA -0.157 4.183 4.340 0.001 0.000 0.206 290 L C 2.848 179.726 176.870 0.013 0.000 1.074 290 L CA 1.797 56.612 54.840 -0.042 0.000 0.745 290 L CB -1.067 40.969 42.059 -0.039 0.000 0.898 290 L HN 0.356 nan 8.230 nan 0.000 0.433 291 T N -1.008 113.553 114.554 0.012 0.000 2.684 291 T HA -0.200 4.151 4.350 0.001 0.000 0.267 291 T C 1.938 176.655 174.700 0.028 0.000 1.036 291 T CA 1.202 63.320 62.100 0.030 0.000 1.148 291 T CB -0.115 68.753 68.868 -0.001 0.000 0.863 291 T HN 0.280 nan 8.240 nan 0.000 0.436 292 Q N 0.135 119.936 119.800 0.002 0.000 2.172 292 Q HA 0.096 4.437 4.340 0.001 0.000 0.200 292 Q C 2.417 178.424 176.000 0.010 0.000 0.964 292 Q CA 0.720 56.522 55.803 -0.002 0.000 0.855 292 Q CB -0.322 28.407 28.738 -0.015 0.000 0.918 292 Q HN 0.443 nan 8.270 nan 0.000 0.444 293 I N -0.144 120.431 120.570 0.009 0.000 2.353 293 I HA -0.221 3.949 4.170 0.001 0.000 0.248 293 I C 2.265 178.418 176.117 0.060 0.000 1.119 293 I CA 1.169 62.473 61.300 0.006 0.000 1.417 293 I CB -1.092 36.890 38.000 -0.030 0.000 1.078 293 I HN 0.349 nan 8.210 nan 0.000 0.421 294 H N 0.969 120.013 119.070 -0.044 0.000 2.319 294 H HA -0.208 4.349 4.556 0.002 0.000 0.299 294 H C 2.294 177.603 175.328 -0.033 0.000 1.092 294 H CA 1.662 57.687 56.048 -0.039 0.000 1.302 294 H CB 0.208 29.948 29.762 -0.038 0.000 1.373 294 H HN 0.283 nan 8.280 nan 0.000 0.497 295 N N 0.664 119.396 118.700 0.053 0.000 2.104 295 N HA -0.166 4.574 4.740 0.001 0.000 0.190 295 N C 2.200 177.711 175.510 0.000 0.000 1.024 295 N CA 1.128 54.165 53.050 -0.022 0.000 0.853 295 N CB -0.112 38.357 38.487 -0.030 0.000 1.008 295 N HN 0.337 nan 8.380 nan 0.000 0.424 296 L N 1.427 122.658 121.223 0.014 0.000 2.012 296 L HA -0.123 4.217 4.340 0.001 0.000 0.210 296 L C 2.573 179.451 176.870 0.013 0.000 1.073 296 L CA 1.644 56.488 54.840 0.007 0.000 0.748 296 L CB -0.716 41.344 42.059 0.002 0.000 0.891 296 L HN 0.250 nan 8.230 nan 0.000 0.431 297 M N -1.120 118.502 119.600 0.036 0.000 2.132 297 M HA -0.219 4.262 4.480 0.001 0.000 0.263 297 M C 2.217 178.539 176.300 0.036 0.000 1.065 297 M CA 1.735 57.058 55.300 0.038 0.000 1.122 297 M CB -0.122 32.512 32.600 0.058 0.000 1.365 297 M HN 0.207 nan 8.290 nan 0.000 0.411 298 K N -0.147 120.277 120.400 0.040 0.000 2.026 298 K HA -0.154 4.166 4.320 0.001 0.000 0.208 298 K C 1.884 178.478 176.600 -0.011 0.000 1.048 298 K CA 1.378 57.666 56.287 0.001 0.000 0.929 298 K CB -0.162 32.304 32.500 -0.056 0.000 0.713 298 K HN 0.383 nan 8.250 nan 0.000 0.439 299 E N 0.658 120.850 120.200 -0.012 0.000 2.072 299 E HA -0.092 4.258 4.350 0.001 0.000 0.190 299 E C 1.838 178.433 176.600 -0.008 0.000 0.982 299 E CA 1.006 57.398 56.400 -0.013 0.000 0.803 299 E CB 0.147 29.838 29.700 -0.015 0.000 0.755 299 E HN 0.121 nan 8.360 nan 0.000 0.453 300 K N -0.193 120.205 120.400 -0.004 0.000 2.323 300 K HA 0.142 4.462 4.320 0.001 0.000 0.197 300 K C 0.808 177.407 176.600 -0.002 0.000 1.043 300 K CA 0.693 56.979 56.287 -0.003 0.000 0.997 300 K CB 0.296 32.795 32.500 -0.002 0.000 0.807 300 K HN 0.194 nan 8.250 nan 0.000 0.497 301 G N 1.643 110.443 108.800 0.000 0.000 2.722 301 G HA2 -0.233 3.728 3.960 0.001 0.000 0.686 301 G HA3 -0.233 3.728 3.960 0.001 0.000 0.686 301 G C 0.482 175.382 174.900 -0.000 0.000 1.282 301 G CA -0.146 44.955 45.100 0.001 0.000 0.817 301 G HN 0.208 nan 8.290 nan 0.000 0.605 302 I N 1.361 121.930 120.570 -0.002 0.000 2.454 302 I HA -0.058 4.112 4.170 0.001 0.000 0.254 302 I C 2.647 178.758 176.117 -0.010 0.000 1.156 302 I CA 2.277 63.571 61.300 -0.009 0.000 1.433 302 I CB -0.113 37.878 38.000 -0.014 0.000 1.082 302 I HN 0.885 nan 8.210 nan 0.000 0.432 303 A N 0.265 123.082 122.820 -0.003 0.000 2.119 303 A HA -0.084 4.237 4.320 0.001 0.000 0.217 303 A C 1.467 179.054 177.584 0.005 0.000 1.153 303 A CA 1.207 53.245 52.037 0.002 0.000 0.692 303 A CB -0.308 18.694 19.000 0.003 0.000 0.799 303 A HN 0.563 nan 8.150 nan 0.000 0.458 304 N N -1.342 117.359 118.700 0.002 0.000 2.197 304 N HA 0.203 4.944 4.740 0.001 0.000 0.228 304 N C 0.970 176.480 175.510 0.001 0.000 1.212 304 N CA -0.025 53.027 53.050 0.003 0.000 0.883 304 N CB 0.222 38.710 38.487 0.002 0.000 1.107 304 N HN 0.424 nan 8.380 nan 0.000 0.519 305 M N 0.611 120.209 119.600 -0.003 0.000 2.149 305 M HA -0.133 4.347 4.480 0.001 0.000 0.261 305 M C 1.279 177.577 176.300 -0.003 0.000 1.064 305 M CA 1.722 57.018 55.300 -0.007 0.000 1.102 305 M CB -0.222 32.367 32.600 -0.018 0.000 1.369 305 M HN -0.013 nan 8.290 nan 0.000 0.408 306 E N 0.458 120.660 120.200 0.003 0.000 2.265 306 E HA -0.167 4.183 4.350 0.001 0.000 0.196 306 E C 1.651 178.257 176.600 0.010 0.000 0.996 306 E CA 0.919 57.326 56.400 0.011 0.000 0.832 306 E CB -0.236 29.482 29.700 0.029 0.000 0.756 306 E HN 0.542 nan 8.360 nan 0.000 0.491 307 E N 0.247 120.451 120.200 0.007 0.000 2.153 307 E HA -0.177 4.174 4.350 0.001 0.000 0.194 307 E C 1.884 178.486 176.600 0.003 0.000 0.988 307 E CA 1.092 57.495 56.400 0.005 0.000 0.811 307 E CB -0.075 29.627 29.700 0.004 0.000 0.746 307 E HN 0.333 nan 8.360 nan 0.000 0.466 308 A N 0.514 123.335 122.820 0.001 0.000 1.924 308 A HA 0.116 4.436 4.320 0.001 0.000 0.211 308 A C 0.930 178.514 177.584 -0.001 0.000 1.198 308 A CA 0.118 52.155 52.037 -0.001 0.000 0.657 308 A CB 0.381 19.379 19.000 -0.003 0.000 0.852 308 A HN 0.160 nan 8.150 nan 0.000 0.454 309 L N 0.951 122.173 121.223 -0.001 0.000 2.388 309 L HA 0.425 4.765 4.340 0.001 0.000 0.267 309 L C -1.216 175.655 176.870 0.002 0.000 0.995 309 L CA -0.829 54.010 54.840 -0.002 0.000 0.864 309 L CB 1.234 43.288 42.059 -0.008 0.000 1.216 309 L HN 0.170 nan 8.230 nan 0.000 0.430 310 D N 6.508 126.912 120.400 0.006 0.000 2.451 310 D HA 0.080 4.721 4.640 0.001 0.000 0.254 310 D C -1.687 174.621 176.300 0.013 0.000 1.204 310 D CA -1.427 52.581 54.000 0.012 0.000 0.896 310 D CB 1.653 42.460 40.800 0.012 0.000 1.136 310 D HN 0.382 nan 8.370 nan 0.000 0.499 311 P HA -0.138 nan 4.420 nan 0.000 0.218 311 P C 0.875 178.188 177.300 0.021 0.000 1.146 311 P CA 1.468 64.579 63.100 0.019 0.000 0.813 311 P CB 0.133 31.860 31.700 0.045 0.000 0.778 312 A N -0.119 122.716 122.820 0.024 0.000 2.125 312 A HA -0.058 4.262 4.320 0.001 0.000 0.219 312 A C 2.246 179.839 177.584 0.015 0.000 1.156 312 A CA 1.605 53.654 52.037 0.020 0.000 0.671 312 A CB -1.397 17.614 19.000 0.018 0.000 0.794 312 A HN 0.206 nan 8.150 nan 0.000 0.459 313 A N -0.242 122.585 122.820 0.012 0.000 1.978 313 A HA -0.056 4.264 4.320 0.001 0.000 0.220 313 A C 1.995 179.584 177.584 0.009 0.000 1.170 313 A CA 1.520 53.562 52.037 0.009 0.000 0.636 313 A CB -0.465 18.539 19.000 0.006 0.000 0.810 313 A HN 0.480 nan 8.150 nan 0.000 0.448 314 L N -0.569 120.658 121.223 0.007 0.000 2.395 314 L HA -0.012 4.328 4.340 0.001 0.000 0.218 314 L C 2.161 179.038 176.870 0.013 0.000 1.130 314 L CA 0.267 55.110 54.840 0.006 0.000 0.826 314 L CB -0.270 41.787 42.059 -0.003 0.000 0.941 314 L HN 0.356 nan 8.230 nan 0.000 0.451 315 L N -0.596 120.636 121.223 0.015 0.000 2.131 315 L HA -0.111 4.229 4.340 0.001 0.000 0.210 315 L C 2.195 179.078 176.870 0.022 0.000 1.092 315 L CA 1.304 56.155 54.840 0.018 0.000 0.759 315 L CB -0.820 41.250 42.059 0.018 0.000 0.903 315 L HN 0.345 nan 8.230 nan 0.000 0.435 316 G N -1.606 107.206 108.800 0.021 0.000 3.189 316 G HA2 0.029 3.990 3.960 0.001 0.000 0.225 316 G HA3 0.029 3.990 3.960 0.001 0.000 0.225 316 G C 1.300 176.217 174.900 0.029 0.000 1.159 316 G CA 0.759 45.873 45.100 0.024 0.000 0.763 316 G HN 0.419 nan 8.290 nan 0.000 0.549 317 T N -3.335 111.237 114.554 0.030 0.000 3.138 317 T HA 0.362 4.712 4.350 0.001 0.000 0.245 317 T C 2.456 177.185 174.700 0.049 0.000 0.982 317 T CA 1.143 63.266 62.100 0.038 0.000 1.134 317 T CB -0.122 68.765 68.868 0.031 0.000 1.032 317 T HN 0.115 nan 8.240 nan 0.000 0.442 318 A N 2.995 125.838 122.820 0.038 0.000 2.119 318 A HA -0.014 4.306 4.320 0.001 0.000 0.217 318 A C 2.068 179.684 177.584 0.053 0.000 1.153 318 A CA 1.604 53.666 52.037 0.043 0.000 0.692 318 A CB -0.880 18.131 19.000 0.018 0.000 0.799 318 A HN 0.751 nan 8.150 nan 0.000 0.458 319 D N 1.142 121.572 120.400 0.049 0.000 2.190 319 D HA -0.200 4.440 4.640 0.001 0.000 0.200 319 D C 1.762 178.113 176.300 0.085 0.000 0.992 319 D CA 1.780 55.813 54.000 0.055 0.000 0.854 319 D CB -0.984 39.843 40.800 0.044 0.000 0.936 319 D HN 0.517 nan 8.370 nan 0.000 0.462 320 S N -1.110 114.649 115.700 0.098 0.000 2.561 320 S HA 0.027 4.497 4.470 0.001 0.000 0.225 320 S C 1.595 176.338 174.600 0.238 0.000 0.977 320 S CA 0.075 58.355 58.200 0.133 0.000 0.926 320 S CB -0.159 63.102 63.200 0.103 0.000 0.769 320 S HN 0.086 nan 8.310 nan 0.000 0.533 321 M N 0.854 120.582 119.600 0.212 0.000 2.383 321 M HA 0.291 4.771 4.480 0.001 0.000 0.247 321 M C -0.085 176.229 176.300 0.023 0.000 1.117 321 M CA -0.217 55.220 55.300 0.229 0.000 0.995 321 M CB -0.671 32.010 32.600 0.136 0.000 1.480 321 M HN 0.292 nan 8.290 nan 0.000 0.485 322 C N 3.227 122.595 119.300 0.112 0.000 3.025 322 C HA 0.299 4.759 4.460 0.001 0.000 0.547 322 C C 0.303 175.358 174.990 0.109 0.000 1.058 322 C CA -0.743 58.296 59.018 0.035 0.000 1.164 322 C CB -2.577 25.193 27.740 0.051 0.000 1.405 322 C HN 0.402 nan 8.230 nan 0.000 0.610 323 F N -1.352 118.612 119.950 0.023 0.000 2.643 323 F HA 0.884 5.413 4.527 0.004 0.000 0.314 323 F C 0.626 176.432 175.800 0.009 0.000 1.096 323 F CA -0.290 57.718 58.000 0.013 0.000 0.953 323 F CB 0.215 39.222 39.000 0.011 0.000 1.345 323 F HN 0.526 nan 8.300 nan 0.000 0.468 324 G N 1.243 110.166 108.800 0.205 0.000 2.634 324 G HA2 -0.308 3.653 3.960 0.001 0.000 0.309 324 G HA3 -0.308 3.653 3.960 0.001 0.000 0.309 324 G C -1.638 173.243 174.900 -0.031 0.000 1.265 324 G CA 0.301 45.466 45.100 0.109 0.000 0.998 324 G HN 0.687 nan 8.290 nan 0.000 0.551 325 P HA 0.026 nan 4.420 nan 0.000 0.220 325 P C 1.934 179.168 177.300 -0.110 0.000 1.144 325 P CA 1.206 64.260 63.100 -0.077 0.000 0.800 325 P CB -0.105 31.550 31.700 -0.076 0.000 0.772 326 L N -1.931 119.173 121.223 -0.197 0.000 2.558 326 L HA 0.125 4.465 4.340 0.001 0.000 0.225 326 L C 2.219 179.016 176.870 -0.122 0.000 1.128 326 L CA 0.322 55.052 54.840 -0.183 0.000 0.868 326 L CB -0.667 41.213 42.059 -0.299 0.000 1.006 326 L HN -0.080 nan 8.230 nan 0.000 0.454 327 A N -0.096 122.669 122.820 -0.091 0.000 2.070 327 A HA -0.186 4.134 4.320 0.001 0.000 0.220 327 A C 2.169 179.741 177.584 -0.020 0.000 1.159 327 A CA 1.516 53.533 52.037 -0.033 0.000 0.656 327 A CB -0.150 18.852 19.000 0.005 0.000 0.800 327 A HN 0.456 nan 8.150 nan 0.000 0.453 328 E N -1.129 119.055 120.200 -0.027 0.000 2.110 328 E HA 0.084 4.434 4.350 0.001 0.000 0.193 328 E C 1.925 178.512 176.600 -0.021 0.000 0.950 328 E CA 0.426 56.815 56.400 -0.019 0.000 0.840 328 E CB -0.114 29.576 29.700 -0.017 0.000 0.809 328 E HN 0.622 nan 8.360 nan 0.000 0.465 329 I N 1.195 121.747 120.570 -0.030 0.000 2.252 329 I HA -0.235 3.935 4.170 0.001 0.000 0.245 329 I C 2.275 178.376 176.117 -0.027 0.000 1.102 329 I CA 0.683 61.966 61.300 -0.029 0.000 1.385 329 I CB 0.180 38.159 38.000 -0.034 0.000 1.064 329 I HN 0.092 nan 8.210 nan 0.000 0.414 330 L N 1.705 122.909 121.223 -0.033 0.000 2.044 330 L HA 0.026 4.366 4.340 0.001 0.000 0.205 330 L C -0.712 176.150 176.870 -0.013 0.000 1.075 330 L CA 1.991 56.814 54.840 -0.027 0.000 0.747 330 L CB -1.830 40.207 42.059 -0.037 0.000 0.903 330 L HN 0.077 nan 8.230 nan 0.000 0.435 331 P HA -0.166 nan 4.420 nan 0.000 0.216 331 P C 1.698 178.999 177.300 0.002 0.000 1.150 331 P CA 2.387 65.488 63.100 0.002 0.000 0.843 331 P CB -0.401 31.302 31.700 0.004 0.000 0.787 332 T N -2.720 111.833 114.554 -0.003 0.000 2.746 332 T HA -0.101 4.249 4.350 0.001 0.000 0.267 332 T C 1.942 176.642 174.700 0.000 0.000 1.039 332 T CA 1.325 63.424 62.100 -0.001 0.000 1.142 332 T CB -1.282 67.583 68.868 -0.005 0.000 0.866 332 T HN 0.007 nan 8.240 nan 0.000 0.444 333 A N 1.801 124.616 122.820 -0.008 0.000 1.902 333 A HA 0.136 4.456 4.320 0.001 0.000 0.217 333 A C 2.499 180.083 177.584 -0.001 0.000 1.181 333 A CA 1.486 53.516 52.037 -0.011 0.000 0.623 333 A CB -0.941 18.044 19.000 -0.024 0.000 0.818 333 A HN 0.564 nan 8.150 nan 0.000 0.443 334 L N -0.887 120.337 121.223 0.003 0.000 2.093 334 L HA -0.193 4.148 4.340 0.001 0.000 0.208 334 L C 2.539 179.422 176.870 0.021 0.000 1.085 334 L CA 1.600 56.446 54.840 0.011 0.000 0.755 334 L CB -0.485 41.581 42.059 0.012 0.000 0.904 334 L HN 0.372 nan 8.230 nan 0.000 0.435 335 K N -0.160 120.252 120.400 0.020 0.000 2.032 335 K HA -0.159 4.162 4.320 0.001 0.000 0.209 335 K C 2.048 178.675 176.600 0.046 0.000 1.048 335 K CA 1.355 57.657 56.287 0.025 0.000 0.927 335 K CB -0.375 32.136 32.500 0.018 0.000 0.712 335 K HN 0.077 nan 8.250 nan 0.000 0.441 336 V N 2.050 121.997 119.914 0.054 0.000 2.287 336 V HA -0.265 3.855 4.120 0.001 0.000 0.248 336 V C 2.258 178.458 176.094 0.177 0.000 1.053 336 V CA 1.727 64.093 62.300 0.110 0.000 1.027 336 V CB -0.505 31.352 31.823 0.057 0.000 0.646 336 V HN 0.279 nan 8.190 nan 0.000 0.447 337 L N -0.368 120.906 121.223 0.085 0.000 2.046 337 L HA -0.164 4.176 4.340 0.001 0.000 0.208 337 L C 2.751 179.678 176.870 0.095 0.000 1.077 337 L CA 1.721 56.609 54.840 0.080 0.000 0.747 337 L CB -0.749 41.326 42.059 0.027 0.000 0.896 337 L HN 0.359 nan 8.230 nan 0.000 0.432 338 E N 1.160 121.397 120.200 0.061 0.000 2.085 338 E HA -0.259 4.091 4.350 0.001 0.000 0.194 338 E C 2.076 178.694 176.600 0.030 0.000 0.994 338 E CA 1.573 57.997 56.400 0.039 0.000 0.801 338 E CB 0.071 29.785 29.700 0.024 0.000 0.743 338 E HN 0.390 nan 8.360 nan 0.000 0.453 339 K N -0.829 119.590 120.400 0.032 0.000 2.211 339 K HA -0.128 4.193 4.320 0.001 0.000 0.203 339 K C 1.338 177.840 176.600 -0.164 0.000 1.050 339 K CA 1.060 57.312 56.287 -0.060 0.000 0.945 339 K CB -0.111 32.343 32.500 -0.077 0.000 0.732 339 K HN 0.206 nan 8.250 nan 0.000 0.451 340 H N 0.230 119.296 119.070 -0.007 0.000 2.505 340 H HA 0.065 4.619 4.556 -0.004 0.000 0.289 340 H C -0.541 174.783 175.328 -0.006 0.000 1.052 340 H CA -0.285 55.758 56.048 -0.007 0.000 1.156 340 H CB 0.072 29.829 29.762 -0.009 0.000 1.507 340 H HN 0.080 nan 8.280 nan 0.000 0.548 341 K N 0.572 121.009 120.400 0.062 0.000 2.436 341 K HA 0.114 4.434 4.320 0.001 0.000 0.275 341 K C -0.311 176.305 176.600 0.027 0.000 0.999 341 K CA -0.341 55.970 56.287 0.040 0.000 0.980 341 K CB 0.903 33.416 32.500 0.022 0.000 0.919 341 K HN -0.138 nan 8.250 nan 0.000 0.484 342 V N 3.622 123.551 119.914 0.026 0.000 2.599 342 V HA -0.012 4.109 4.120 0.001 0.000 0.300 342 V C 0.437 176.536 176.094 0.008 0.000 1.034 342 V CA -0.352 61.958 62.300 0.017 0.000 1.115 342 V CB 0.495 32.327 31.823 0.015 0.000 0.934 342 V HN 0.652 nan 8.190 nan 0.000 0.485 343 V N 3.318 123.234 119.914 0.004 0.000 2.547 343 V HA 0.728 4.848 4.120 0.001 0.000 0.299 343 V C 0.025 176.119 176.094 0.000 0.000 1.040 343 V CA -0.755 61.545 62.300 -0.001 0.000 0.913 343 V CB 1.689 33.508 31.823 -0.006 0.000 0.992 343 V HN 0.931 nan 8.190 nan 0.000 0.449 344 E N 0.000 120.200 120.200 -0.000 0.000 2.725 344 E HA 0.000 4.350 4.350 0.001 0.000 0.291 344 E CA 0.000 56.400 56.400 0.000 0.000 0.976 344 E CB 0.000 29.701 29.700 0.001 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440