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 1pt7_1_A DATA FIRST_RESID 2 DATA SEQUENCE STPLQGIKVL DFTGVQSGPS CTQMLAWFGA DVIKIERPGV GDVTRHQLRD DATA SEQUENCE IPDIDALYFT MLNSNKRSIE LNTKTAEGKE VMEKLIREAD ILVENFHPGA DATA SEQUENCE IDHMGFTWEH IQEINPRLIF GSIKGFDECS PYVNVKAYEN VAQAAGGAAS DATA SEQUENCE TTGFWDGPPL VSAAALGDSN TGMHLLIGLL AALLHREKTG RGQRVTMSMQ DATA SEQUENCE DAVLNLCRVK LRDQQRLDKL GYLEEYPQYP NGTFGDAVPR GGNAGGGGQP DATA SEQUENCE GWILKCKGWE TDPNAYIYFT IQEQNWENTC KAIGKPEWIT DPAYSTAHAR DATA SEQUENCE QPHIFDIFAE IEKYTVTIDK HEAVAYLTQF DIPCAPVLSM KEISLDPSLR DATA SEQUENCE QSGSVVEVEQ PLRGKYLTVG CPMKFSAFTP DIKAAPLLGE HTAAVLQELG DATA SEQUENCE YSDDEIAAMK QNHAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.514 174.600 -0.143 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 3 T N -1.175 113.222 114.554 -0.260 0.000 2.916 3 T HA 0.756 5.056 4.350 -0.082 0.000 0.292 3 T C -2.482 171.875 174.700 -0.572 0.000 1.055 3 T CA -1.928 59.800 62.100 -0.619 0.000 1.009 3 T CB 1.237 69.840 68.868 -0.443 0.000 1.118 3 T HN 0.297 nan 8.240 nan 0.000 0.497 4 P HA 0.051 nan 4.420 nan 0.000 0.216 4 P C 0.796 177.927 177.300 -0.282 0.000 1.150 4 P CA 1.027 63.817 63.100 -0.517 0.000 0.843 4 P CB 0.074 31.357 31.700 -0.696 0.000 0.787 5 L N -1.692 119.403 121.223 -0.213 0.000 2.965 5 L HA 0.219 4.510 4.340 -0.082 0.000 0.254 5 L C 0.667 177.496 176.870 -0.069 0.000 1.220 5 L CA -0.447 54.343 54.840 -0.082 0.000 1.023 5 L CB -0.298 41.771 42.059 0.017 0.000 1.355 5 L HN -0.032 nan 8.230 nan 0.000 0.545 6 Q N 0.935 120.673 119.800 -0.104 0.000 2.320 6 Q HA 0.046 4.337 4.340 -0.082 0.000 0.311 6 Q C 1.322 177.294 176.000 -0.046 0.000 1.083 6 Q CA 1.411 57.172 55.803 -0.069 0.000 1.001 6 Q CB 0.323 29.013 28.738 -0.080 0.000 1.074 6 Q HN 0.519 nan 8.270 nan 0.000 0.379 7 G N 3.444 112.226 108.800 -0.029 0.000 2.217 7 G HA2 -0.226 3.685 3.960 -0.082 0.000 0.246 7 G HA3 -0.226 3.685 3.960 -0.082 0.000 0.246 7 G C 0.067 174.956 174.900 -0.019 0.000 0.990 7 G CA -0.101 44.985 45.100 -0.022 0.000 0.627 7 G HN 0.564 nan 8.290 nan 0.000 0.522 8 I N 1.267 121.825 120.570 -0.019 0.000 2.474 8 I HA 0.348 4.469 4.170 -0.082 0.000 0.287 8 I C 0.521 176.627 176.117 -0.018 0.000 1.048 8 I CA -0.018 61.274 61.300 -0.014 0.000 1.383 8 I CB 1.154 39.149 38.000 -0.008 0.000 1.412 8 I HN 0.099 nan 8.210 nan 0.000 0.531 9 K N 5.209 125.598 120.400 -0.019 0.000 2.358 9 K HA 0.594 4.865 4.320 -0.082 0.000 0.260 9 K C -1.106 175.473 176.600 -0.035 0.000 0.956 9 K CA -0.613 55.657 56.287 -0.028 0.000 0.834 9 K CB 2.342 34.828 32.500 -0.023 0.000 1.102 9 K HN 0.261 nan 8.250 nan 0.000 0.431 10 V N 4.478 124.358 119.914 -0.056 0.000 2.417 10 V HA 0.329 4.400 4.120 -0.082 0.000 0.291 10 V C -0.192 175.841 176.094 -0.103 0.000 1.024 10 V CA -0.919 61.337 62.300 -0.073 0.000 0.861 10 V CB 1.369 33.140 31.823 -0.087 0.000 0.985 10 V HN 0.637 nan 8.190 nan 0.000 0.436 11 L N 4.205 125.365 121.223 -0.105 0.000 2.255 11 L HA 0.495 4.785 4.340 -0.082 0.000 0.289 11 L C -0.623 176.125 176.870 -0.204 0.000 1.046 11 L CA -0.131 54.608 54.840 -0.168 0.000 0.816 11 L CB 1.254 43.247 42.059 -0.110 0.000 1.197 11 L HN 0.671 nan 8.230 nan 0.000 0.427 12 D N 2.877 123.100 120.400 -0.295 0.000 2.453 12 D HA 0.233 4.824 4.640 -0.082 0.000 0.238 12 D C 0.092 176.204 176.300 -0.313 0.000 1.088 12 D CA -0.370 53.487 54.000 -0.237 0.000 0.854 12 D CB 0.871 41.555 40.800 -0.193 0.000 1.076 12 D HN 0.213 nan 8.370 nan 0.000 0.533 13 F N 1.170 121.012 119.950 -0.180 0.000 2.765 13 F HA 0.093 4.576 4.527 -0.074 0.000 0.302 13 F C 1.481 177.069 175.800 -0.353 0.000 1.111 13 F CA -0.116 57.758 58.000 -0.209 0.000 1.359 13 F CB 0.086 38.933 39.000 -0.255 0.000 1.097 13 F HN 0.215 nan 8.300 nan 0.000 0.577 14 T N -1.531 112.929 114.554 -0.157 0.000 2.899 14 T HA 0.652 4.953 4.350 -0.082 0.000 0.295 14 T C 0.415 175.023 174.700 -0.153 0.000 1.033 14 T CA -0.288 61.680 62.100 -0.221 0.000 1.084 14 T CB 1.748 70.499 68.868 -0.194 0.000 0.979 14 T HN 0.156 nan 8.240 nan 0.000 0.532 15 G N 0.132 108.840 108.800 -0.153 0.000 2.730 15 G HA2 0.672 4.583 3.960 -0.082 0.000 0.289 15 G HA3 0.672 4.583 3.960 -0.082 0.000 0.289 15 G C -0.181 174.641 174.900 -0.129 0.000 1.341 15 G CA -0.491 44.546 45.100 -0.105 0.000 0.932 15 G HN 1.354 nan 8.290 nan 0.000 0.481 16 V N -1.301 118.518 119.914 -0.157 0.000 0.688 16 V HA -0.341 3.730 4.120 -0.082 0.000 0.092 16 V C 1.639 177.660 176.094 -0.122 0.000 0.820 16 V CA 2.150 64.335 62.300 -0.191 0.000 3.106 16 V CB -1.696 30.058 31.823 -0.116 0.000 0.214 16 V HN 0.999 nan 8.190 nan 0.000 0.138 17 Q N -0.877 118.894 119.800 -0.047 0.000 2.586 17 Q HA 0.069 4.360 4.340 -0.082 0.000 0.243 17 Q C 2.133 178.101 176.000 -0.055 0.000 0.846 17 Q CA 1.036 56.835 55.803 -0.006 0.000 0.959 17 Q CB 0.591 29.386 28.738 0.095 0.000 1.227 17 Q HN 0.990 nan 8.270 nan 0.000 0.611 18 S N -0.057 115.603 115.700 -0.066 0.000 2.343 18 S HA -0.082 4.339 4.470 -0.082 0.000 0.219 18 S C 1.940 176.478 174.600 -0.102 0.000 1.033 18 S CA 1.336 59.490 58.200 -0.077 0.000 1.014 18 S CB -1.115 62.036 63.200 -0.082 0.000 0.915 18 S HN 0.489 nan 8.310 nan 0.000 0.435 19 G N 2.804 111.530 108.800 -0.123 0.000 2.414 19 G HA2 -0.026 3.885 3.960 -0.082 0.000 0.215 19 G HA3 -0.026 3.885 3.960 -0.082 0.000 0.215 19 G C -0.650 174.152 174.900 -0.163 0.000 1.188 19 G CA 0.888 45.901 45.100 -0.145 0.000 0.783 19 G HN 0.526 nan 8.290 nan 0.000 0.537 20 P HA -0.112 nan 4.420 nan 0.000 0.218 20 P C 2.385 179.543 177.300 -0.238 0.000 1.148 20 P CA 2.072 65.050 63.100 -0.204 0.000 0.822 20 P CB -0.127 31.455 31.700 -0.197 0.000 0.784 21 S N -1.609 113.975 115.700 -0.194 0.000 2.383 21 S HA -0.222 4.199 4.470 -0.082 0.000 0.227 21 S C 2.193 176.642 174.600 -0.252 0.000 1.026 21 S CA 1.292 59.363 58.200 -0.215 0.000 0.981 21 S CB -1.830 61.291 63.200 -0.131 0.000 0.818 21 S HN 0.260 nan 8.310 nan 0.000 0.472 22 C N 2.857 122.037 119.300 -0.200 0.000 2.432 22 C HA -0.067 4.344 4.460 -0.082 0.000 0.277 22 C C 3.266 178.105 174.990 -0.252 0.000 1.249 22 C CA 1.872 60.774 59.018 -0.193 0.000 1.725 22 C CB -1.758 25.899 27.740 -0.138 0.000 2.028 22 C HN 0.828 nan 8.230 nan 0.000 0.477 23 T N -1.451 112.951 114.554 -0.253 0.000 2.985 23 T HA -0.174 4.127 4.350 -0.082 0.000 0.266 23 T C 1.867 176.346 174.700 -0.367 0.000 1.076 23 T CA 1.662 63.604 62.100 -0.263 0.000 1.135 23 T CB -0.658 68.079 68.868 -0.219 0.000 0.890 23 T HN 0.800 nan 8.240 nan 0.000 0.480 24 Q N 0.081 119.592 119.800 -0.481 0.000 2.084 24 Q HA -0.094 4.197 4.340 -0.082 0.000 0.202 24 Q C 2.322 177.738 176.000 -0.974 0.000 0.978 24 Q CA 1.358 56.705 55.803 -0.760 0.000 0.844 24 Q CB -0.245 27.967 28.738 -0.877 0.000 0.898 24 Q HN 0.402 nan 8.270 nan 0.000 0.426 25 M N 0.151 119.293 119.600 -0.764 0.000 2.117 25 M HA -0.158 4.273 4.480 -0.082 0.000 0.262 25 M C 2.238 178.115 176.300 -0.706 0.000 1.065 25 M CA 1.218 56.077 55.300 -0.735 0.000 1.114 25 M CB -0.751 31.473 32.600 -0.627 0.000 1.361 25 M HN 0.337 nan 8.290 nan 0.000 0.408 26 L N -0.128 120.827 121.223 -0.446 0.000 2.042 26 L HA -0.211 4.080 4.340 -0.082 0.000 0.210 26 L C 2.797 179.596 176.870 -0.119 0.000 1.076 26 L CA 1.379 56.090 54.840 -0.215 0.000 0.749 26 L CB -0.965 41.010 42.059 -0.141 0.000 0.893 26 L HN 0.281 nan 8.230 nan 0.000 0.432 27 A N -0.578 122.127 122.820 -0.191 0.000 1.877 27 A HA -0.227 4.044 4.320 -0.082 0.000 0.216 27 A C 1.921 179.594 177.584 0.148 0.000 1.186 27 A CA 1.506 53.504 52.037 -0.066 0.000 0.620 27 A CB -0.895 18.022 19.000 -0.139 0.000 0.822 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 W N -0.650 120.631 121.300 -0.032 0.000 2.350 28 W HA -0.045 4.563 4.660 -0.086 0.000 0.289 28 W C 1.871 178.623 176.519 0.387 0.000 1.215 28 W CA 0.132 57.532 57.345 0.092 0.000 1.236 28 W CB -1.302 28.162 29.460 0.007 0.000 1.130 28 W HN 0.450 nan 8.180 nan 0.000 0.541 29 F N -0.499 119.637 119.950 0.310 0.000 2.748 29 F HA 0.192 4.670 4.527 -0.082 0.000 0.299 29 F C 2.015 177.766 175.800 -0.083 0.000 1.154 29 F CA 0.575 58.637 58.000 0.103 0.000 1.446 29 F CB -0.107 38.900 39.000 0.011 0.000 1.112 29 F HN 0.102 nan 8.300 nan 0.000 0.584 30 G N 0.330 109.253 108.800 0.205 0.000 2.205 30 G HA2 -0.129 3.782 3.960 -0.082 0.000 0.180 30 G HA3 -0.129 3.782 3.960 -0.082 0.000 0.180 30 G C 0.130 175.055 174.900 0.040 0.000 1.004 30 G CA -0.292 44.854 45.100 0.077 0.000 0.670 30 G HN 0.455 nan 8.290 nan 0.000 0.496 31 A N 0.142 122.989 122.820 0.045 0.000 2.386 31 A HA 0.562 4.833 4.320 -0.082 0.000 0.248 31 A C 0.121 177.697 177.584 -0.013 0.000 1.082 31 A CA 0.639 52.679 52.037 0.005 0.000 0.789 31 A CB 0.468 19.464 19.000 -0.007 0.000 1.025 31 A HN 0.519 nan 8.150 nan 0.000 0.490 32 D N 1.177 121.559 120.400 -0.029 0.000 2.347 32 D HA 0.385 4.976 4.640 -0.082 0.000 0.235 32 D C -0.838 175.419 176.300 -0.072 0.000 1.149 32 D CA 0.078 54.049 54.000 -0.047 0.000 0.850 32 D CB 0.626 41.401 40.800 -0.042 0.000 1.061 32 D HN 0.117 nan 8.370 nan 0.000 0.487 33 V N 6.158 126.015 119.914 -0.095 0.000 2.333 33 V HA 0.285 4.356 4.120 -0.082 0.000 0.274 33 V C 0.487 176.501 176.094 -0.134 0.000 1.028 33 V CA -0.694 61.534 62.300 -0.120 0.000 0.851 33 V CB 0.984 32.722 31.823 -0.141 0.000 1.000 33 V HN 0.519 nan 8.190 nan 0.000 0.456 34 I N 5.396 125.885 120.570 -0.135 0.000 2.291 34 I HA 0.329 4.450 4.170 -0.082 0.000 0.290 34 I C 0.440 176.454 176.117 -0.172 0.000 1.050 34 I CA -0.237 60.980 61.300 -0.139 0.000 1.245 34 I CB 0.837 38.762 38.000 -0.125 0.000 1.405 34 I HN 0.514 nan 8.210 nan 0.000 0.478 35 K N 7.771 128.089 120.400 -0.137 0.000 2.285 35 K HA 0.458 4.729 4.320 -0.082 0.000 0.286 35 K C -0.720 175.800 176.600 -0.134 0.000 1.072 35 K CA -0.493 55.713 56.287 -0.135 0.000 0.913 35 K CB 0.719 33.182 32.500 -0.060 0.000 1.067 35 K HN 0.532 nan 8.250 nan 0.000 0.479 36 I N 4.632 125.058 120.570 -0.240 0.000 2.304 36 I HA 0.152 4.273 4.170 -0.082 0.000 0.291 36 I C -0.078 176.001 176.117 -0.062 0.000 1.018 36 I CA -0.131 61.032 61.300 -0.228 0.000 1.260 36 I CB 1.197 38.868 38.000 -0.549 0.000 1.390 36 I HN 0.560 nan 8.210 nan 0.000 0.475 37 E N 5.753 125.955 120.200 0.004 0.000 2.312 37 E HA 0.491 4.792 4.350 -0.082 0.000 0.267 37 E C -0.854 175.787 176.600 0.068 0.000 0.894 37 E CA -1.174 55.258 56.400 0.053 0.000 0.773 37 E CB 1.984 31.701 29.700 0.029 0.000 1.241 37 E HN 0.415 nan 8.360 nan 0.000 0.432 38 R N 2.064 122.615 120.500 0.085 0.000 2.449 38 R HA 0.138 4.429 4.340 -0.082 0.000 0.296 38 R C -2.268 174.057 176.300 0.042 0.000 1.047 38 R CA -1.513 54.632 56.100 0.076 0.000 1.018 38 R CB -0.184 30.162 30.300 0.078 0.000 0.962 38 R HN 0.155 nan 8.270 nan 0.000 0.428 39 P HA -0.087 nan 4.420 nan 0.000 0.262 39 P C 0.620 177.924 177.300 0.007 0.000 1.182 39 P CA 0.923 64.038 63.100 0.025 0.000 0.761 39 P CB 0.619 32.343 31.700 0.041 0.000 0.795 40 G N 1.328 110.126 108.800 -0.003 0.000 2.205 40 G HA2 -0.305 3.606 3.960 -0.082 0.000 0.269 40 G HA3 -0.305 3.606 3.960 -0.082 0.000 0.269 40 G C 0.663 175.550 174.900 -0.021 0.000 0.977 40 G CA 0.588 45.677 45.100 -0.018 0.000 0.652 40 G HN 0.438 nan 8.290 nan 0.000 0.539 41 V N -0.743 119.167 119.914 -0.007 0.000 3.264 41 V HA 0.714 4.785 4.120 -0.082 0.000 0.217 41 V C 1.836 177.942 176.094 0.019 0.000 1.236 41 V CA 1.425 63.730 62.300 0.009 0.000 1.287 41 V CB -0.181 31.656 31.823 0.024 0.000 1.241 41 V HN 2.131 nan 8.190 nan 0.000 0.518 42 G N 1.129 109.937 108.800 0.014 0.000 2.795 42 G HA2 -0.171 3.740 3.960 -0.082 0.000 0.664 42 G HA3 -0.171 3.740 3.960 -0.082 0.000 0.664 42 G C -0.676 174.223 174.900 -0.002 0.000 1.381 42 G CA -0.029 45.061 45.100 -0.018 0.000 0.853 42 G HN 0.459 nan 8.290 nan 0.000 0.545 43 D N -0.220 120.166 120.400 -0.022 0.000 2.525 43 D HA 0.169 4.760 4.640 -0.082 0.000 0.235 43 D C 2.128 178.369 176.300 -0.098 0.000 1.137 43 D CA 0.586 54.578 54.000 -0.012 0.000 0.868 43 D CB 1.307 42.162 40.800 0.092 0.000 1.180 43 D HN 1.266 nan 8.370 nan 0.000 0.465 44 V N 1.896 121.730 119.914 -0.134 0.000 2.720 44 V HA -0.217 3.854 4.120 -0.082 0.000 0.256 44 V C 2.047 177.780 176.094 -0.601 0.000 1.082 44 V CA 2.143 64.241 62.300 -0.337 0.000 1.101 44 V CB -1.593 30.113 31.823 -0.194 0.000 0.693 44 V HN 0.716 nan 8.190 nan 0.000 0.479 45 T N -1.559 112.738 114.554 -0.428 0.000 3.007 45 T HA -0.121 4.180 4.350 -0.082 0.000 0.270 45 T C 1.921 176.491 174.700 -0.217 0.000 1.107 45 T CA 1.269 63.062 62.100 -0.512 0.000 1.118 45 T CB -0.587 67.891 68.868 -0.650 0.000 0.889 45 T HN 0.546 nan 8.240 nan 0.000 0.506 46 R N 1.052 121.411 120.500 -0.235 0.000 2.127 46 R HA -0.098 4.193 4.340 -0.082 0.000 0.238 46 R C 2.422 178.662 176.300 -0.100 0.000 1.134 46 R CA 1.762 57.713 56.100 -0.248 0.000 0.975 46 R CB -0.445 29.615 30.300 -0.399 0.000 0.865 46 R HN 0.812 nan 8.270 nan 0.000 0.447 47 H N -1.252 117.787 119.070 -0.052 0.000 2.755 47 H HA 0.243 4.749 4.556 -0.084 0.000 0.273 47 H C -0.283 175.064 175.328 0.033 0.000 1.055 47 H CA -0.383 55.656 56.048 -0.017 0.000 1.191 47 H CB 0.468 30.212 29.762 -0.030 0.000 1.536 47 H HN 0.100 nan 8.280 nan 0.000 0.529 48 Q N 1.618 121.366 119.800 -0.087 0.000 2.241 48 Q HA 0.378 4.669 4.340 -0.082 0.000 0.254 48 Q C 0.219 176.328 176.000 0.181 0.000 0.917 48 Q CA -0.700 55.163 55.803 0.100 0.000 0.919 48 Q CB 2.338 31.147 28.738 0.117 0.000 1.237 48 Q HN 0.317 nan 8.270 nan 0.000 0.434 49 L N 0.749 122.055 121.223 0.138 0.000 3.717 49 L HA -0.273 4.018 4.340 -0.082 0.000 0.411 49 L C -0.136 176.780 176.870 0.077 0.000 1.233 49 L CA 0.197 55.092 54.840 0.091 0.000 0.917 49 L CB -1.540 40.552 42.059 0.055 0.000 1.902 49 L HN 0.661 nan 8.230 nan 0.000 0.894 50 R N 1.572 122.119 120.500 0.077 0.000 2.537 50 R HA 0.034 4.325 4.340 -0.082 0.000 0.280 50 R C 1.315 177.639 176.300 0.041 0.000 1.058 50 R CA 0.539 56.674 56.100 0.058 0.000 1.057 50 R CB 0.543 30.877 30.300 0.056 0.000 0.973 50 R HN 0.313 nan 8.270 nan 0.000 0.438 51 D N 2.863 123.283 120.400 0.033 0.000 2.388 51 D HA 0.006 4.597 4.640 -0.082 0.000 0.208 51 D C 0.449 176.763 176.300 0.024 0.000 1.035 51 D CA 0.485 54.501 54.000 0.026 0.000 0.875 51 D CB 0.482 41.298 40.800 0.026 0.000 0.984 51 D HN 0.290 nan 8.370 nan 0.000 0.508 52 I N 1.548 122.131 120.570 0.023 0.000 2.418 52 I HA 0.280 4.400 4.170 -0.082 0.000 0.287 52 I C -2.527 173.601 176.117 0.018 0.000 1.008 52 I CA -2.370 58.942 61.300 0.019 0.000 1.104 52 I CB 2.368 40.379 38.000 0.018 0.000 1.264 52 I HN -0.372 nan 8.210 nan 0.000 0.438 53 P HA 0.052 nan 4.420 nan 0.000 0.266 53 P C -0.423 176.883 177.300 0.010 0.000 1.195 53 P CA 0.433 63.542 63.100 0.014 0.000 0.768 53 P CB 0.307 32.013 31.700 0.010 0.000 0.838 54 D N -0.430 119.975 120.400 0.009 0.000 3.077 54 D HA -0.166 4.425 4.640 -0.082 0.000 0.212 54 D C 0.312 176.610 176.300 -0.004 0.000 1.125 54 D CA 1.164 55.165 54.000 0.001 0.000 0.970 54 D CB -1.515 39.284 40.800 -0.002 0.000 1.110 54 D HN 0.466 nan 8.370 nan 0.000 0.419 55 I N -3.600 116.969 120.570 -0.001 0.000 3.145 55 I HA 0.472 4.593 4.170 -0.082 0.000 0.313 55 I C -0.278 175.830 176.117 -0.015 0.000 1.122 55 I CA -1.014 60.279 61.300 -0.011 0.000 0.987 55 I CB 1.911 39.908 38.000 -0.004 0.000 1.236 55 I HN -0.400 nan 8.210 nan 0.000 0.453 56 D N 3.016 123.394 120.400 -0.037 0.000 2.533 56 D HA 0.234 4.825 4.640 -0.082 0.000 0.236 56 D C 0.283 176.587 176.300 0.007 0.000 1.137 56 D CA 0.490 54.463 54.000 -0.045 0.000 0.867 56 D CB 1.352 42.117 40.800 -0.058 0.000 1.170 56 D HN 0.762 nan 8.370 nan 0.000 0.474 57 A N 2.706 125.550 122.820 0.040 0.000 2.366 57 A HA 0.157 4.428 4.320 -0.082 0.000 0.249 57 A C 1.587 179.217 177.584 0.077 0.000 1.084 57 A CA -0.452 51.627 52.037 0.069 0.000 0.794 57 A CB 0.297 19.368 19.000 0.118 0.000 1.034 57 A HN 0.692 nan 8.150 nan 0.000 0.491 58 L N 0.329 121.575 121.223 0.038 0.000 2.187 58 L HA -0.206 4.085 4.340 -0.082 0.000 0.213 58 L C 2.190 179.128 176.870 0.113 0.000 1.100 58 L CA 1.282 56.125 54.840 0.005 0.000 0.765 58 L CB -0.608 41.462 42.059 0.018 0.000 0.904 58 L HN 0.903 nan 8.230 nan 0.000 0.437 59 Y N 0.226 120.532 120.300 0.010 0.000 2.151 59 Y HA -0.338 4.164 4.550 -0.081 0.000 0.284 59 Y C 2.419 178.331 175.900 0.021 0.000 1.166 59 Y CA 1.355 59.464 58.100 0.015 0.000 1.163 59 Y CB -0.688 37.781 38.460 0.015 0.000 0.974 59 Y HN 0.132 nan 8.280 nan 0.000 0.511 60 F N 0.477 120.466 119.950 0.065 0.000 2.098 60 F HA -0.158 4.316 4.527 -0.088 0.000 0.294 60 F C 2.688 178.466 175.800 -0.036 0.000 1.107 60 F CA 2.503 60.474 58.000 -0.050 0.000 1.234 60 F CB -0.695 38.252 39.000 -0.090 0.000 1.002 60 F HN 0.081 nan 8.300 nan 0.000 0.472 61 T N -1.343 113.197 114.554 -0.023 0.000 2.833 61 T HA -0.223 4.078 4.350 -0.082 0.000 0.269 61 T C 1.830 176.503 174.700 -0.046 0.000 1.054 61 T CA 1.605 63.594 62.100 -0.183 0.000 1.135 61 T CB -0.602 67.934 68.868 -0.553 0.000 0.869 61 T HN 0.388 nan 8.240 nan 0.000 0.466 62 M N 0.046 119.672 119.600 0.043 0.000 2.619 62 M HA 0.325 4.756 4.480 -0.082 0.000 0.251 62 M C 1.251 177.583 176.300 0.053 0.000 1.106 62 M CA 0.868 56.281 55.300 0.188 0.000 1.086 62 M CB -0.043 32.664 32.600 0.177 0.000 1.465 62 M HN 0.235 nan 8.290 nan 0.000 0.506 63 L N -1.017 120.143 121.223 -0.105 0.000 2.966 63 L HA 0.192 4.483 4.340 -0.082 0.000 0.262 63 L C 0.620 177.272 176.870 -0.364 0.000 1.165 63 L CA -0.004 54.710 54.840 -0.209 0.000 0.978 63 L CB 0.346 42.309 42.059 -0.160 0.000 1.337 63 L HN 0.222 nan 8.230 nan 0.000 0.563 64 N N -0.933 117.504 118.700 -0.438 0.000 2.307 64 N HA 0.135 4.826 4.740 -0.082 0.000 0.248 64 N C -0.139 175.221 175.510 -0.251 0.000 1.322 64 N CA -0.047 52.703 53.050 -0.501 0.000 0.861 64 N CB 1.175 39.049 38.487 -1.021 0.000 1.303 64 N HN -0.065 nan 8.380 nan 0.000 0.498 65 S N 1.391 117.041 115.700 -0.083 0.000 2.558 65 S HA -0.006 4.415 4.470 -0.082 0.000 0.293 65 S C 0.890 175.542 174.600 0.086 0.000 1.292 65 S CA 0.348 58.634 58.200 0.145 0.000 1.063 65 S CB 0.242 63.708 63.200 0.444 0.000 0.831 65 S HN 0.464 nan 8.310 nan 0.000 0.499 66 N N -0.191 118.589 118.700 0.132 0.000 2.965 66 N HA -0.160 4.530 4.740 -0.082 0.000 0.232 66 N C -0.689 174.811 175.510 -0.017 0.000 0.913 66 N CA 1.456 54.567 53.050 0.102 0.000 0.981 66 N CB -0.962 37.653 38.487 0.214 0.000 1.077 66 N HN 0.566 nan 8.380 nan 0.000 0.589 67 K N 0.765 121.127 120.400 -0.062 0.000 2.090 67 K HA 0.421 4.692 4.320 -0.082 0.000 0.250 67 K C 0.129 176.625 176.600 -0.173 0.000 1.004 67 K CA -0.440 55.777 56.287 -0.117 0.000 0.919 67 K CB 1.015 33.444 32.500 -0.119 0.000 1.045 67 K HN 0.055 nan 8.250 nan 0.000 0.471 68 R N 0.659 121.001 120.500 -0.263 0.000 2.393 68 R HA 0.196 4.487 4.340 -0.082 0.000 0.310 68 R C -0.555 175.706 176.300 -0.065 0.000 0.968 68 R CA -0.468 55.344 56.100 -0.480 0.000 0.867 68 R CB 1.834 31.815 30.300 -0.533 0.000 1.124 68 R HN 0.467 nan 8.270 nan 0.000 0.450 69 S N 4.240 120.077 115.700 0.229 0.000 2.437 69 S HA 0.513 4.934 4.470 -0.082 0.000 0.305 69 S C -0.138 174.539 174.600 0.128 0.000 1.109 69 S CA -0.860 57.435 58.200 0.159 0.000 1.099 69 S CB 0.342 63.650 63.200 0.181 0.000 1.004 69 S HN 0.545 nan 8.310 nan 0.000 0.475 70 I N 1.555 122.150 120.570 0.043 0.000 2.474 70 I HA 0.638 4.759 4.170 -0.082 0.000 0.294 70 I C -0.451 175.668 176.117 0.004 0.000 1.005 70 I CA -0.837 60.476 61.300 0.021 0.000 1.113 70 I CB 1.791 39.789 38.000 -0.005 0.000 1.289 70 I HN 0.445 nan 8.210 nan 0.000 0.436 71 E N 5.570 125.774 120.200 0.007 0.000 2.259 71 E HA 0.533 4.834 4.350 -0.082 0.000 0.281 71 E C -1.160 175.446 176.600 0.011 0.000 1.037 71 E CA -0.520 55.886 56.400 0.011 0.000 0.854 71 E CB 1.849 31.556 29.700 0.011 0.000 1.051 71 E HN 0.478 nan 8.360 nan 0.000 0.409 72 L N 3.538 124.779 121.223 0.029 0.000 2.543 72 L HA 0.245 4.536 4.340 -0.082 0.000 0.265 72 L C -1.430 175.488 176.870 0.080 0.000 0.945 72 L CA -0.242 54.622 54.840 0.040 0.000 0.869 72 L CB 2.027 44.103 42.059 0.028 0.000 1.294 72 L HN 0.469 nan 8.230 nan 0.000 0.405 73 N N 1.780 120.527 118.700 0.079 0.000 2.527 73 N HA 0.210 4.901 4.740 -0.082 0.000 0.236 73 N C 0.666 176.243 175.510 0.113 0.000 0.999 73 N CA 0.344 53.449 53.050 0.093 0.000 0.935 73 N CB 0.971 39.504 38.487 0.077 0.000 1.132 73 N HN 0.809 nan 8.380 nan 0.000 0.511 74 T N 0.719 115.364 114.554 0.152 0.000 2.995 74 T HA -0.025 4.276 4.350 -0.082 0.000 0.269 74 T C 1.509 176.302 174.700 0.155 0.000 1.091 74 T CA 0.537 62.752 62.100 0.191 0.000 1.128 74 T CB 0.035 69.069 68.868 0.276 0.000 0.891 74 T HN 0.356 nan 8.240 nan 0.000 0.492 75 K N 2.195 122.660 120.400 0.107 0.000 2.280 75 K HA -0.010 4.261 4.320 -0.082 0.000 0.202 75 K C 1.520 178.163 176.600 0.072 0.000 1.047 75 K CA 0.982 57.314 56.287 0.076 0.000 0.942 75 K CB -0.803 31.725 32.500 0.047 0.000 0.739 75 K HN 0.734 nan 8.250 nan 0.000 0.457 76 T N -2.420 112.182 114.554 0.079 0.000 2.849 76 T HA 0.430 4.731 4.350 -0.082 0.000 0.284 76 T C 1.392 176.141 174.700 0.081 0.000 1.004 76 T CA -0.111 62.030 62.100 0.070 0.000 1.021 76 T CB 1.715 70.622 68.868 0.064 0.000 1.013 76 T HN 0.048 nan 8.240 nan 0.000 0.527 77 A N 0.626 123.487 122.820 0.068 0.000 1.929 77 A HA 0.004 4.275 4.320 -0.082 0.000 0.216 77 A C 2.239 179.878 177.584 0.092 0.000 1.176 77 A CA 1.249 53.331 52.037 0.076 0.000 0.628 77 A CB -0.885 18.149 19.000 0.057 0.000 0.816 77 A HN 0.973 nan 8.150 nan 0.000 0.444 78 E N -0.610 119.634 120.200 0.074 0.000 2.106 78 E HA -0.094 4.207 4.350 -0.082 0.000 0.192 78 E C 2.080 178.726 176.600 0.077 0.000 0.984 78 E CA 0.712 57.155 56.400 0.072 0.000 0.806 78 E CB -0.292 29.428 29.700 0.033 0.000 0.750 78 E HN 0.613 nan 8.360 nan 0.000 0.458 79 G N 1.398 110.247 108.800 0.081 0.000 2.408 79 G HA2 -0.276 3.635 3.960 -0.082 0.000 0.217 79 G HA3 -0.276 3.635 3.960 -0.082 0.000 0.217 79 G C 1.487 176.486 174.900 0.165 0.000 1.150 79 G CA 0.569 45.728 45.100 0.099 0.000 0.776 79 G HN 0.093 nan 8.290 nan 0.000 0.542 80 K N 0.429 120.950 120.400 0.201 0.000 2.057 80 K HA -0.096 4.175 4.320 -0.082 0.000 0.207 80 K C 2.341 179.135 176.600 0.324 0.000 1.049 80 K CA 1.465 57.940 56.287 0.313 0.000 0.931 80 K CB -0.182 32.463 32.500 0.243 0.000 0.714 80 K HN 0.449 nan 8.250 nan 0.000 0.440 81 E N 0.227 120.566 120.200 0.232 0.000 2.110 81 E HA -0.154 4.147 4.350 -0.082 0.000 0.193 81 E C 1.825 178.560 176.600 0.225 0.000 0.988 81 E CA 1.079 57.614 56.400 0.226 0.000 0.804 81 E CB 0.147 29.965 29.700 0.196 0.000 0.745 81 E HN 0.111 nan 8.360 nan 0.000 0.458 82 V N 1.172 121.202 119.914 0.194 0.000 2.343 82 V HA -0.270 3.801 4.120 -0.082 0.000 0.247 82 V C 2.477 178.641 176.094 0.116 0.000 1.051 82 V CA 1.856 64.255 62.300 0.166 0.000 1.036 82 V CB -0.473 31.380 31.823 0.049 0.000 0.654 82 V HN 0.383 nan 8.190 nan 0.000 0.451 83 M N 0.451 120.116 119.600 0.110 0.000 2.117 83 M HA -0.167 4.264 4.480 -0.082 0.000 0.262 83 M C 2.059 178.292 176.300 -0.113 0.000 1.065 83 M CA 2.060 57.370 55.300 0.016 0.000 1.114 83 M CB -0.781 31.855 32.600 0.059 0.000 1.361 83 M HN 0.449 nan 8.290 nan 0.000 0.408 84 E N -0.250 119.950 120.200 -0.001 0.000 2.058 84 E HA -0.257 4.044 4.350 -0.082 0.000 0.194 84 E C 1.863 178.467 176.600 0.007 0.000 0.997 84 E CA 1.808 58.215 56.400 0.010 0.000 0.801 84 E CB -0.061 29.792 29.700 0.256 0.000 0.746 84 E HN 0.576 nan 8.360 nan 0.000 0.450 85 K N 0.058 120.493 120.400 0.059 0.000 2.097 85 K HA -0.110 4.161 4.320 -0.082 0.000 0.205 85 K C 2.285 178.898 176.600 0.022 0.000 1.050 85 K CA 1.206 57.524 56.287 0.051 0.000 0.938 85 K CB -0.124 32.433 32.500 0.094 0.000 0.718 85 K HN 0.206 nan 8.250 nan 0.000 0.442 86 L N 0.818 122.048 121.223 0.011 0.000 2.046 86 L HA -0.198 4.093 4.340 -0.082 0.000 0.208 86 L C 2.350 179.201 176.870 -0.032 0.000 1.077 86 L CA 1.194 56.024 54.840 -0.016 0.000 0.747 86 L CB -0.421 41.616 42.059 -0.037 0.000 0.896 86 L HN 0.163 nan 8.230 nan 0.000 0.432 87 I N -0.492 120.040 120.570 -0.062 0.000 2.208 87 I HA -0.322 3.799 4.170 -0.082 0.000 0.245 87 I C 2.835 178.938 176.117 -0.023 0.000 1.097 87 I CA 1.238 62.505 61.300 -0.055 0.000 1.363 87 I CB -0.304 37.609 38.000 -0.145 0.000 1.051 87 I HN 0.234 nan 8.210 nan 0.000 0.413 88 R N 1.349 121.835 120.500 -0.023 0.000 2.120 88 R HA -0.220 4.071 4.340 -0.082 0.000 0.234 88 R C 2.016 178.314 176.300 -0.002 0.000 1.123 88 R CA 1.897 57.992 56.100 -0.009 0.000 0.975 88 R CB -0.080 30.219 30.300 -0.001 0.000 0.866 88 R HN 0.590 nan 8.270 nan 0.000 0.446 89 E N -0.639 119.560 120.200 -0.003 0.000 2.472 89 E HA 0.153 4.454 4.350 -0.082 0.000 0.196 89 E C -0.219 176.379 176.600 -0.002 0.000 1.033 89 E CA 0.062 56.461 56.400 -0.002 0.000 0.886 89 E CB 0.417 30.117 29.700 -0.001 0.000 0.944 89 E HN 0.256 nan 8.360 nan 0.000 0.492 90 A N 1.006 123.826 122.820 -0.000 0.000 2.316 90 A HA 0.173 4.444 4.320 -0.082 0.000 0.284 90 A C 0.259 177.852 177.584 0.016 0.000 1.115 90 A CA -0.450 51.587 52.037 0.000 0.000 0.812 90 A CB 0.753 19.753 19.000 -0.001 0.000 1.064 90 A HN 0.164 nan 8.150 nan 0.000 0.489 91 D N 0.450 120.857 120.400 0.012 0.000 2.262 91 D HA 0.157 4.748 4.640 -0.082 0.000 0.212 91 D C 0.036 176.360 176.300 0.041 0.000 0.964 91 D CA 1.363 55.379 54.000 0.026 0.000 0.875 91 D CB 0.310 41.119 40.800 0.015 0.000 0.996 91 D HN 0.515 nan 8.370 nan 0.000 0.497 92 I N 0.987 121.568 120.570 0.019 0.000 2.686 92 I HA 0.300 4.420 4.170 -0.082 0.000 0.295 92 I C -1.039 175.067 176.117 -0.019 0.000 1.114 92 I CA -0.711 60.594 61.300 0.008 0.000 1.038 92 I CB 3.332 41.321 38.000 -0.017 0.000 1.238 92 I HN -0.211 nan 8.210 nan 0.000 0.420 93 L N 6.699 127.894 121.223 -0.046 0.000 2.356 93 L HA 0.719 5.010 4.340 -0.082 0.000 0.277 93 L C -1.433 175.274 176.870 -0.271 0.000 0.996 93 L CA -0.613 54.163 54.840 -0.106 0.000 0.822 93 L CB 1.745 43.758 42.059 -0.077 0.000 1.256 93 L HN 0.324 nan 8.230 nan 0.000 0.413 94 V N 3.729 123.527 119.914 -0.193 0.000 2.487 94 V HA 0.566 4.637 4.120 -0.082 0.000 0.298 94 V C -0.796 175.180 176.094 -0.197 0.000 1.028 94 V CA -0.487 61.673 62.300 -0.234 0.000 0.860 94 V CB 1.776 33.496 31.823 -0.171 0.000 0.991 94 V HN 0.856 nan 8.190 nan 0.000 0.427 95 E N 3.002 123.024 120.200 -0.297 0.000 2.340 95 E HA 0.578 4.879 4.350 -0.082 0.000 0.273 95 E C -0.683 175.753 176.600 -0.273 0.000 0.891 95 E CA -0.903 55.305 56.400 -0.319 0.000 0.757 95 E CB 1.639 31.149 29.700 -0.317 0.000 1.231 95 E HN 0.502 nan 8.360 nan 0.000 0.439 96 N N 2.108 120.590 118.700 -0.364 0.000 2.517 96 N HA 0.200 4.891 4.740 -0.082 0.000 0.285 96 N C -1.271 174.164 175.510 -0.126 0.000 1.528 96 N CA -0.518 52.412 53.050 -0.200 0.000 0.892 96 N CB -0.452 37.936 38.487 -0.166 0.000 1.356 96 N HN 0.387 nan 8.380 nan 0.000 0.495 97 F N 1.267 121.246 119.950 0.048 0.000 2.368 97 F HA 0.220 4.697 4.527 -0.084 0.000 0.308 97 F C 1.784 177.701 175.800 0.195 0.000 1.198 97 F CA -1.074 57.003 58.000 0.127 0.000 1.130 97 F CB 0.432 39.546 39.000 0.191 0.000 1.300 97 F HN 0.127 nan 8.300 nan 0.000 0.537 98 H N -0.194 119.035 119.070 0.264 0.000 2.771 98 H HA 0.206 4.713 4.556 -0.082 0.000 0.364 98 H C -2.834 172.583 175.328 0.148 0.000 1.133 98 H CA -3.193 52.949 56.048 0.157 0.000 1.423 98 H CB -0.950 28.883 29.762 0.118 0.000 1.425 98 H HN 0.127 nan 8.280 nan 0.000 0.606 99 P HA 0.059 nan 4.420 nan 0.000 0.261 99 P C 0.981 178.079 177.300 -0.336 0.000 1.173 99 P CA 2.111 65.144 63.100 -0.113 0.000 0.760 99 P CB 0.191 31.872 31.700 -0.032 0.000 0.783 100 G N 2.289 110.942 108.800 -0.244 0.000 2.159 100 G HA2 -0.299 3.612 3.960 -0.082 0.000 0.256 100 G HA3 -0.299 3.612 3.960 -0.082 0.000 0.256 100 G C 1.110 175.815 174.900 -0.324 0.000 0.977 100 G CA 0.439 45.332 45.100 -0.345 0.000 0.652 100 G HN 0.683 nan 8.290 nan 0.000 0.531 101 A N 0.487 123.178 122.820 -0.215 0.000 1.855 101 A HA 0.219 4.490 4.320 -0.082 0.000 0.215 101 A C 2.381 179.956 177.584 -0.015 0.000 1.191 101 A CA 1.940 53.968 52.037 -0.016 0.000 0.613 101 A CB -0.322 18.689 19.000 0.017 0.000 0.829 101 A HN 0.557 nan 8.150 nan 0.000 0.442 102 I N 0.799 121.403 120.570 0.056 0.000 2.163 102 I HA -0.230 3.891 4.170 -0.082 0.000 0.243 102 I C 1.898 178.088 176.117 0.121 0.000 1.085 102 I CA 1.713 63.082 61.300 0.115 0.000 1.347 102 I CB -1.787 36.373 38.000 0.268 0.000 1.044 102 I HN 0.302 nan 8.210 nan 0.000 0.408 103 D N 0.304 120.699 120.400 -0.007 0.000 2.133 103 D HA -0.234 4.357 4.640 -0.082 0.000 0.192 103 D C 2.094 178.334 176.300 -0.099 0.000 1.001 103 D CA 1.557 55.498 54.000 -0.099 0.000 0.844 103 D CB -0.513 40.123 40.800 -0.273 0.000 0.944 103 D HN 0.430 nan 8.370 nan 0.000 0.447 104 H N -0.552 118.520 119.070 0.003 0.000 2.495 104 H HA 0.134 4.641 4.556 -0.082 0.000 0.287 104 H C 1.983 177.310 175.328 -0.002 0.000 1.033 104 H CA 0.379 56.419 56.048 -0.013 0.000 1.307 104 H CB -0.168 29.583 29.762 -0.018 0.000 1.401 104 H HN 0.244 nan 8.280 nan 0.000 0.555 105 M N -0.613 119.073 119.600 0.143 0.000 2.686 105 M HA 0.045 4.476 4.480 -0.082 0.000 0.246 105 M C 1.092 177.423 176.300 0.052 0.000 1.096 105 M CA 0.917 56.316 55.300 0.166 0.000 1.076 105 M CB 0.495 33.259 32.600 0.274 0.000 1.504 105 M HN 0.415 nan 8.290 nan 0.000 0.524 106 G N 0.513 109.252 108.800 -0.101 0.000 2.134 106 G HA2 -0.229 3.682 3.960 -0.082 0.000 0.209 106 G HA3 -0.229 3.682 3.960 -0.082 0.000 0.209 106 G C -0.255 174.238 174.900 -0.679 0.000 0.993 106 G CA -0.711 44.131 45.100 -0.431 0.000 0.669 106 G HN 0.455 nan 8.290 nan 0.000 0.519 107 F N 2.173 122.239 119.950 0.195 0.000 2.769 107 F HA 0.407 4.886 4.527 -0.080 0.000 0.358 107 F C 1.009 176.902 175.800 0.155 0.000 1.285 107 F CA -0.307 57.843 58.000 0.249 0.000 1.199 107 F CB 0.770 39.883 39.000 0.187 0.000 1.558 107 F HN 0.231 nan 8.300 nan 0.000 0.583 108 T N -2.478 112.213 114.554 0.228 0.000 2.795 108 T HA -0.147 4.154 4.350 -0.082 0.000 0.314 108 T C 1.270 176.082 174.700 0.186 0.000 1.069 108 T CA -0.491 61.691 62.100 0.136 0.000 1.071 108 T CB 0.982 69.888 68.868 0.064 0.000 0.988 108 T HN 0.727 nan 8.240 nan 0.000 0.543 109 W N 1.368 122.590 121.300 -0.130 0.000 2.338 109 W HA -0.198 4.412 4.660 -0.083 0.000 0.304 109 W C 1.583 178.070 176.519 -0.055 0.000 1.212 109 W CA 1.500 58.726 57.345 -0.198 0.000 1.264 109 W CB -0.093 29.183 29.460 -0.307 0.000 1.142 109 W HN 0.837 nan 8.180 nan 0.000 0.512 110 E N -0.980 119.140 120.200 -0.134 0.000 2.077 110 E HA -0.269 4.032 4.350 -0.082 0.000 0.193 110 E C 2.076 178.616 176.600 -0.100 0.000 0.989 110 E CA 1.745 58.013 56.400 -0.220 0.000 0.800 110 E CB -1.043 28.598 29.700 -0.098 0.000 0.746 110 E HN 0.448 nan 8.360 nan 0.000 0.452 111 H N -0.169 118.856 119.070 -0.075 0.000 2.389 111 H HA -0.027 4.480 4.556 -0.081 0.000 0.299 111 H C 1.991 177.346 175.328 0.045 0.000 1.081 111 H CA 1.025 57.074 56.048 0.003 0.000 1.345 111 H CB 0.099 29.890 29.762 0.049 0.000 1.393 111 H HN 0.140 nan 8.280 nan 0.000 0.520 112 I N 0.864 121.431 120.570 -0.005 0.000 2.226 112 I HA -0.289 3.832 4.170 -0.082 0.000 0.245 112 I C 2.550 178.566 176.117 -0.169 0.000 1.100 112 I CA 1.207 62.490 61.300 -0.027 0.000 1.374 112 I CB -0.225 37.898 38.000 0.204 0.000 1.057 112 I HN 0.378 nan 8.210 nan 0.000 0.413 113 Q N 0.133 119.692 119.800 -0.402 0.000 2.124 113 Q HA -0.252 4.039 4.340 -0.082 0.000 0.202 113 Q C 2.192 178.063 176.000 -0.216 0.000 0.977 113 Q CA 1.410 56.952 55.803 -0.434 0.000 0.850 113 Q CB -0.215 28.132 28.738 -0.651 0.000 0.901 113 Q HN 0.456 nan 8.270 nan 0.000 0.429 114 E N 1.249 121.359 120.200 -0.151 0.000 2.106 114 E HA -0.178 4.123 4.350 -0.082 0.000 0.192 114 E C 1.809 178.378 176.600 -0.052 0.000 0.984 114 E CA 0.937 57.298 56.400 -0.066 0.000 0.806 114 E CB -0.016 29.692 29.700 0.014 0.000 0.750 114 E HN 0.413 nan 8.360 nan 0.000 0.458 115 I N 0.583 121.107 120.570 -0.077 0.000 2.353 115 I HA -0.139 3.982 4.170 -0.082 0.000 0.248 115 I C 1.066 177.159 176.117 -0.040 0.000 1.119 115 I CA 0.696 61.962 61.300 -0.057 0.000 1.417 115 I CB 0.001 37.947 38.000 -0.090 0.000 1.078 115 I HN -0.006 nan 8.210 nan 0.000 0.421 116 N N 0.181 118.852 118.700 -0.050 0.000 2.827 116 N HA 0.132 4.823 4.740 -0.082 0.000 0.240 116 N C -2.282 173.208 175.510 -0.033 0.000 1.352 116 N CA -1.361 51.675 53.050 -0.024 0.000 0.760 116 N CB 1.062 39.551 38.487 0.003 0.000 1.426 116 N HN -0.178 nan 8.380 nan 0.000 0.561 117 P HA 0.019 nan 4.420 nan 0.000 0.237 117 P C 0.592 177.889 177.300 -0.005 0.000 1.178 117 P CA 0.564 63.629 63.100 -0.059 0.000 0.766 117 P CB 0.433 32.097 31.700 -0.059 0.000 0.876 118 R N -0.834 119.676 120.500 0.017 0.000 2.276 118 R HA 0.180 4.471 4.340 -0.082 0.000 0.196 118 R C 1.050 177.402 176.300 0.088 0.000 0.961 118 R CA -0.325 55.799 56.100 0.041 0.000 1.024 118 R CB -0.295 30.020 30.300 0.024 0.000 0.940 118 R HN 0.219 nan 8.270 nan 0.000 0.480 119 L N 1.788 123.082 121.223 0.118 0.000 2.416 119 L HA 0.221 4.512 4.340 -0.082 0.000 0.272 119 L C -0.390 176.650 176.870 0.282 0.000 1.161 119 L CA 0.086 55.031 54.840 0.174 0.000 0.845 119 L CB 0.638 42.816 42.059 0.199 0.000 1.119 119 L HN -0.041 nan 8.230 nan 0.000 0.464 120 I N 5.488 126.185 120.570 0.211 0.000 2.315 120 I HA 0.197 4.317 4.170 -0.082 0.000 0.291 120 I C -0.734 175.494 176.117 0.185 0.000 1.006 120 I CA -0.138 61.284 61.300 0.202 0.000 1.265 120 I CB 0.986 39.055 38.000 0.115 0.000 1.387 120 I HN 0.492 nan 8.210 nan 0.000 0.475 121 F N 5.675 125.612 119.950 -0.022 0.000 2.388 121 F HA 0.655 5.134 4.527 -0.080 0.000 0.358 121 F C 0.523 176.227 175.800 -0.159 0.000 1.122 121 F CA -0.415 57.525 58.000 -0.100 0.000 1.056 121 F CB 1.090 39.911 39.000 -0.298 0.000 1.155 121 F HN 0.401 nan 8.300 nan 0.000 0.461 122 G N 3.436 112.086 108.800 -0.250 0.000 2.368 122 G HA2 0.448 4.358 3.960 -0.082 0.000 0.320 122 G HA3 0.448 4.358 3.960 -0.082 0.000 0.320 122 G C -1.425 173.350 174.900 -0.208 0.000 1.158 122 G CA -0.587 44.423 45.100 -0.150 0.000 0.912 122 G HN 0.652 nan 8.290 nan 0.000 0.456 123 S N 2.246 117.915 115.700 -0.051 0.000 2.561 123 S HA 0.626 5.047 4.470 -0.082 0.000 0.303 123 S C -0.450 174.133 174.600 -0.027 0.000 1.110 123 S CA -0.737 57.453 58.200 -0.017 0.000 1.034 123 S CB 0.800 64.089 63.200 0.149 0.000 1.010 123 S HN 0.440 nan 8.310 nan 0.000 0.482 124 I N 4.836 125.375 120.570 -0.051 0.000 2.336 124 I HA 0.502 4.623 4.170 -0.082 0.000 0.292 124 I C -0.060 176.040 176.117 -0.028 0.000 0.991 124 I CA -0.679 60.590 61.300 -0.052 0.000 1.227 124 I CB 1.286 39.237 38.000 -0.080 0.000 1.366 124 I HN 0.444 nan 8.210 nan 0.000 0.466 125 K N 3.484 123.869 120.400 -0.024 0.000 2.395 125 K HA 0.457 4.728 4.320 -0.082 0.000 0.245 125 K C 0.734 177.303 176.600 -0.052 0.000 1.017 125 K CA -0.641 55.648 56.287 0.003 0.000 0.852 125 K CB 1.735 34.263 32.500 0.046 0.000 1.311 125 K HN 0.641 nan 8.250 nan 0.000 0.452 126 G N 0.221 109.007 108.800 -0.023 0.000 2.402 126 G HA2 -0.030 3.881 3.960 -0.082 0.000 0.216 126 G HA3 -0.030 3.881 3.960 -0.082 0.000 0.216 126 G C 0.008 174.565 174.900 -0.570 0.000 1.162 126 G CA 0.962 45.933 45.100 -0.214 0.000 0.777 126 G HN 0.327 nan 8.290 nan 0.000 0.539 127 F N -0.529 119.446 119.950 0.041 0.000 2.629 127 F HA 0.431 4.909 4.527 -0.082 0.000 0.316 127 F C -0.544 175.281 175.800 0.042 0.000 1.081 127 F CA -1.373 56.661 58.000 0.057 0.000 0.954 127 F CB 1.293 40.364 39.000 0.118 0.000 1.337 127 F HN -0.216 nan 8.300 nan 0.000 0.474 128 D N 0.609 121.143 120.400 0.224 0.000 2.360 128 D HA 0.059 4.650 4.640 -0.082 0.000 0.242 128 D C 1.147 177.516 176.300 0.116 0.000 1.184 128 D CA 0.082 54.156 54.000 0.122 0.000 0.930 128 D CB 0.659 41.515 40.800 0.093 0.000 1.161 128 D HN 0.584 nan 8.370 nan 0.000 0.447 129 E N 0.108 120.348 120.200 0.066 0.000 2.086 129 E HA -0.206 4.095 4.350 -0.082 0.000 0.200 129 E C 1.737 178.360 176.600 0.038 0.000 1.012 129 E CA 1.421 57.849 56.400 0.045 0.000 0.812 129 E CB -0.010 29.703 29.700 0.021 0.000 0.743 129 E HN 0.628 nan 8.360 nan 0.000 0.453 130 C N 0.026 119.348 119.300 0.035 0.000 2.673 130 C HA 0.324 4.735 4.460 -0.082 0.000 0.274 130 C C 1.373 176.364 174.990 0.002 0.000 1.276 130 C CA -0.947 58.080 59.018 0.014 0.000 1.701 130 C CB -0.965 26.781 27.740 0.011 0.000 1.836 130 C HN 0.011 nan 8.230 nan 0.000 0.596 131 S N 2.670 118.388 115.700 0.030 0.000 2.572 131 S HA 0.256 4.677 4.470 -0.082 0.000 0.279 131 S C -0.529 173.982 174.600 -0.147 0.000 1.341 131 S CA -0.539 57.661 58.200 -0.001 0.000 1.043 131 S CB 0.789 64.067 63.200 0.130 0.000 0.887 131 S HN 0.483 nan 8.310 nan 0.000 0.516 132 P HA -0.066 nan 4.420 nan 0.000 0.225 132 P C -0.017 176.926 177.300 -0.596 0.000 1.148 132 P CA 1.275 64.089 63.100 -0.478 0.000 0.779 132 P CB -0.158 31.117 31.700 -0.707 0.000 0.780 133 Y N -1.511 118.567 120.300 -0.370 0.000 2.571 133 Y HA 0.158 4.658 4.550 -0.082 0.000 0.275 133 Y C 2.181 177.777 175.900 -0.508 0.000 1.179 133 Y CA -0.400 57.298 58.100 -0.671 0.000 1.242 133 Y CB -0.387 37.139 38.460 -1.556 0.000 1.126 133 Y HN -0.238 nan 8.280 nan 0.000 0.524 134 V N 1.138 120.977 119.914 -0.126 0.000 2.568 134 V HA -0.249 3.822 4.120 -0.082 0.000 0.253 134 V C 0.907 177.054 176.094 0.088 0.000 1.072 134 V CA 1.957 64.282 62.300 0.042 0.000 1.084 134 V CB -0.109 31.730 31.823 0.025 0.000 0.676 134 V HN 0.529 nan 8.190 nan 0.000 0.469 135 N N -0.315 118.411 118.700 0.044 0.000 2.275 135 N HA 0.197 4.888 4.740 -0.082 0.000 0.236 135 N C -0.179 175.392 175.510 0.102 0.000 1.154 135 N CA 0.023 53.123 53.050 0.083 0.000 0.866 135 N CB 0.929 39.451 38.487 0.058 0.000 1.093 135 N HN 0.283 nan 8.380 nan 0.000 0.515 136 V N 2.044 122.024 119.914 0.109 0.000 2.775 136 V HA 0.048 4.119 4.120 -0.082 0.000 0.299 136 V C 0.606 176.845 176.094 0.241 0.000 1.062 136 V CA -0.370 62.030 62.300 0.166 0.000 1.063 136 V CB 0.859 32.781 31.823 0.166 0.000 0.994 136 V HN 0.154 nan 8.190 nan 0.000 0.483 137 K N 4.263 124.795 120.400 0.219 0.000 2.253 137 K HA 0.679 4.950 4.320 -0.082 0.000 0.277 137 K C -0.430 176.305 176.600 0.225 0.000 1.053 137 K CA -0.197 56.208 56.287 0.197 0.000 0.892 137 K CB 1.295 33.919 32.500 0.207 0.000 1.102 137 K HN 0.595 nan 8.250 nan 0.000 0.469 138 A N 4.394 127.289 122.820 0.125 0.000 2.260 138 A HA 0.500 4.771 4.320 -0.082 0.000 0.314 138 A C -1.155 176.383 177.584 -0.077 0.000 1.257 138 A CA -0.633 51.464 52.037 0.101 0.000 0.871 138 A CB 0.187 19.190 19.000 0.006 0.000 1.166 138 A HN 0.628 nan 8.150 nan 0.000 0.522 139 Y N 0.334 120.654 120.300 0.033 0.000 2.519 139 Y HA 0.354 4.855 4.550 -0.082 0.000 0.324 139 Y C 1.681 177.579 175.900 -0.003 0.000 1.214 139 Y CA -0.018 58.095 58.100 0.021 0.000 1.260 139 Y CB 0.819 39.299 38.460 0.033 0.000 1.311 139 Y HN 0.912 nan 8.280 nan 0.000 0.505 140 E N 1.016 121.303 120.200 0.144 0.000 2.119 140 E HA -0.327 3.974 4.350 -0.082 0.000 0.221 140 E C 1.191 177.817 176.600 0.043 0.000 1.062 140 E CA 2.645 59.082 56.400 0.063 0.000 0.894 140 E CB -0.261 29.482 29.700 0.072 0.000 0.785 140 E HN 0.691 nan 8.360 nan 0.000 0.472 141 N N -0.616 118.124 118.700 0.067 0.000 2.409 141 N HA -0.052 4.639 4.740 -0.082 0.000 0.179 141 N C 1.775 177.307 175.510 0.036 0.000 1.032 141 N CA 1.015 54.086 53.050 0.035 0.000 0.898 141 N CB -0.087 38.416 38.487 0.027 0.000 0.971 141 N HN 0.113 nan 8.380 nan 0.000 0.441 142 V N 1.523 121.480 119.914 0.072 0.000 2.255 142 V HA -0.237 3.834 4.120 -0.082 0.000 0.247 142 V C 2.468 178.574 176.094 0.021 0.000 1.051 142 V CA 1.969 64.315 62.300 0.076 0.000 1.018 142 V CB -1.078 30.837 31.823 0.152 0.000 0.641 142 V HN 0.284 nan 8.190 nan 0.000 0.445 143 A N -0.853 121.942 122.820 -0.041 0.000 1.902 143 A HA -0.286 3.985 4.320 -0.082 0.000 0.217 143 A C 2.197 179.729 177.584 -0.087 0.000 1.181 143 A CA 1.945 53.900 52.037 -0.137 0.000 0.623 143 A CB -0.548 18.345 19.000 -0.179 0.000 0.818 143 A HN 0.635 nan 8.150 nan 0.000 0.443 144 Q N -0.723 119.049 119.800 -0.047 0.000 2.135 144 Q HA -0.190 4.101 4.340 -0.082 0.000 0.204 144 Q C 2.424 178.410 176.000 -0.022 0.000 0.981 144 Q CA 1.461 57.243 55.803 -0.034 0.000 0.856 144 Q CB -0.393 28.333 28.738 -0.020 0.000 0.902 144 Q HN 0.716 nan 8.270 nan 0.000 0.425 145 A N 1.047 123.858 122.820 -0.014 0.000 1.873 145 A HA -0.044 4.227 4.320 -0.082 0.000 0.215 145 A C 2.271 179.844 177.584 -0.018 0.000 1.186 145 A CA 1.495 53.527 52.037 -0.009 0.000 0.616 145 A CB -0.622 18.376 19.000 -0.003 0.000 0.823 145 A HN 0.382 nan 8.150 nan 0.000 0.442 146 A N -0.962 121.843 122.820 -0.025 0.000 2.066 146 A HA 0.260 4.531 4.320 -0.082 0.000 0.218 146 A C 2.039 179.620 177.584 -0.005 0.000 1.157 146 A CA 1.524 53.550 52.037 -0.018 0.000 0.670 146 A CB -0.721 18.334 19.000 0.092 0.000 0.804 146 A HN 0.749 nan 8.150 nan 0.000 0.453 147 G N -2.563 106.219 108.800 -0.030 0.000 3.126 147 G HA2 0.395 4.306 3.960 -0.082 0.000 0.224 147 G HA3 0.395 4.306 3.960 -0.082 0.000 0.224 147 G C 1.024 175.918 174.900 -0.010 0.000 1.142 147 G CA 0.531 45.612 45.100 -0.031 0.000 0.759 147 G HN 1.519 nan 8.290 nan 0.000 0.550 148 G N -0.668 108.133 108.800 0.002 0.000 2.238 148 G HA2 -0.060 3.850 3.960 -0.082 0.000 0.217 148 G HA3 -0.060 3.850 3.960 -0.082 0.000 0.217 148 G C 1.410 176.320 174.900 0.017 0.000 0.996 148 G CA 0.933 46.043 45.100 0.017 0.000 0.632 148 G HN 1.036 nan 8.290 nan 0.000 0.503 149 A N 0.833 123.655 122.820 0.003 0.000 1.872 149 A HA 0.532 4.803 4.320 -0.082 0.000 0.214 149 A C 2.818 180.406 177.584 0.005 0.000 1.187 149 A CA 2.774 54.812 52.037 0.001 0.000 0.614 149 A CB -0.933 18.060 19.000 -0.013 0.000 0.826 149 A HN 1.723 nan 8.150 nan 0.000 0.442 150 A N -0.537 122.285 122.820 0.003 0.000 1.933 150 A HA -0.119 4.152 4.320 -0.082 0.000 0.218 150 A C 2.484 180.081 177.584 0.021 0.000 1.175 150 A CA 2.222 54.264 52.037 0.007 0.000 0.628 150 A CB -0.960 18.043 19.000 0.005 0.000 0.814 150 A HN 0.662 nan 8.150 nan 0.000 0.444 151 S N -0.327 115.391 115.700 0.030 0.000 2.399 151 S HA -0.147 4.274 4.470 -0.082 0.000 0.231 151 S C 1.831 176.472 174.600 0.067 0.000 1.022 151 S CA 2.326 60.555 58.200 0.048 0.000 0.983 151 S CB -0.539 62.691 63.200 0.051 0.000 0.803 151 S HN 0.803 nan 8.310 nan 0.000 0.480 152 T N -1.931 112.661 114.554 0.062 0.000 3.054 152 T HA 0.300 4.601 4.350 -0.082 0.000 0.255 152 T C 0.388 175.121 174.700 0.054 0.000 1.035 152 T CA -0.223 61.929 62.100 0.087 0.000 0.941 152 T CB 0.226 69.154 68.868 0.099 0.000 1.026 152 T HN 0.185 nan 8.240 nan 0.000 0.533 153 T N 1.719 116.285 114.554 0.020 0.000 2.824 153 T HA 0.684 4.985 4.350 -0.082 0.000 0.280 153 T C 0.540 175.219 174.700 -0.034 0.000 0.995 153 T CA 0.249 62.335 62.100 -0.024 0.000 1.009 153 T CB 1.247 70.097 68.868 -0.029 0.000 0.955 153 T HN 0.763 nan 8.240 nan 0.000 0.452 154 G N 2.043 110.786 108.800 -0.095 0.000 2.384 154 G HA2 0.027 3.938 3.960 -0.082 0.000 0.204 154 G HA3 0.027 3.938 3.960 -0.082 0.000 0.204 154 G C -1.433 173.337 174.900 -0.215 0.000 1.237 154 G CA -0.983 44.064 45.100 -0.089 0.000 1.060 154 G HN 0.564 nan 8.290 nan 0.000 0.514 155 F N 0.592 120.420 119.950 -0.203 0.000 2.470 155 F HA 0.541 5.018 4.527 -0.082 0.000 0.329 155 F C 1.525 177.154 175.800 -0.284 0.000 1.072 155 F CA 0.233 57.974 58.000 -0.431 0.000 0.989 155 F CB 1.322 39.902 39.000 -0.700 0.000 1.193 155 F HN 0.741 nan 8.300 nan 0.000 0.481 156 W N -0.068 121.372 121.300 0.234 0.000 2.392 156 W HA -0.098 4.513 4.660 -0.082 0.000 0.279 156 W C 0.962 177.552 176.519 0.118 0.000 1.225 156 W CA 1.064 58.493 57.345 0.141 0.000 1.233 156 W CB -0.824 28.704 29.460 0.113 0.000 1.122 156 W HN 0.400 nan 8.180 nan 0.000 0.561 157 D N -0.269 120.048 120.400 -0.138 0.000 2.427 157 D HA 0.323 4.914 4.640 -0.082 0.000 0.224 157 D C 0.672 176.931 176.300 -0.069 0.000 1.157 157 D CA 0.015 54.002 54.000 -0.020 0.000 0.828 157 D CB -0.224 40.572 40.800 -0.006 0.000 0.974 157 D HN 0.158 nan 8.370 nan 0.000 0.498 158 G N 0.219 108.990 108.800 -0.049 0.000 3.015 158 G HA2 0.619 4.530 3.960 -0.082 0.000 0.281 158 G HA3 0.619 4.530 3.960 -0.082 0.000 0.281 158 G C -2.868 172.037 174.900 0.008 0.000 1.386 158 G CA -1.469 43.611 45.100 -0.033 0.000 0.959 158 G HN -0.050 nan 8.290 nan 0.000 0.522 159 P HA 0.327 nan 4.420 nan 0.000 0.274 159 P C -2.706 174.606 177.300 0.021 0.000 1.246 159 P CA -1.231 61.877 63.100 0.015 0.000 0.795 159 P CB 0.173 31.876 31.700 0.004 0.000 1.006 160 P HA 0.018 nan 4.420 nan 0.000 0.263 160 P C -0.527 176.778 177.300 0.009 0.000 1.175 160 P CA 0.579 63.692 63.100 0.022 0.000 0.761 160 P CB 0.103 31.817 31.700 0.022 0.000 0.794 161 L N 4.240 125.464 121.223 0.003 0.000 2.386 161 L HA 0.394 4.685 4.340 -0.082 0.000 0.271 161 L C -0.246 176.616 176.870 -0.013 0.000 0.993 161 L CA -0.966 53.870 54.840 -0.008 0.000 0.819 161 L CB 1.940 43.990 42.059 -0.015 0.000 1.294 161 L HN 0.177 nan 8.230 nan 0.000 0.414 162 V N 1.081 120.987 119.914 -0.014 0.000 2.953 162 V HA 0.667 4.738 4.120 -0.082 0.000 0.304 162 V C 0.372 176.451 176.094 -0.025 0.000 1.073 162 V CA -0.475 61.816 62.300 -0.016 0.000 1.064 162 V CB 1.268 33.084 31.823 -0.011 0.000 1.047 162 V HN 0.836 nan 8.190 nan 0.000 0.478 163 S N 2.203 117.887 115.700 -0.026 0.000 2.578 163 S HA 0.652 5.073 4.470 -0.082 0.000 0.283 163 S C 1.270 175.853 174.600 -0.029 0.000 1.195 163 S CA -0.028 58.152 58.200 -0.033 0.000 1.050 163 S CB 1.539 64.718 63.200 -0.035 0.000 1.012 163 S HN 1.317 nan 8.310 nan 0.000 0.511 164 A N 2.072 124.872 122.820 -0.033 0.000 1.972 164 A HA 0.249 4.520 4.320 -0.082 0.000 0.219 164 A C 1.260 178.828 177.584 -0.026 0.000 1.169 164 A CA 1.119 53.138 52.037 -0.030 0.000 0.635 164 A CB -0.820 18.160 19.000 -0.032 0.000 0.810 164 A HN 0.986 nan 8.150 nan 0.000 0.446 165 A N -0.253 122.552 122.820 -0.026 0.000 2.498 165 A HA 0.488 4.759 4.320 -0.082 0.000 0.239 165 A C 0.729 178.304 177.584 -0.015 0.000 1.068 165 A CA 0.267 52.292 52.037 -0.020 0.000 0.766 165 A CB -0.119 18.868 19.000 -0.022 0.000 1.003 165 A HN 1.350 nan 8.150 nan 0.000 0.497 166 A N 3.167 125.981 122.820 -0.009 0.000 3.037 166 A HA 0.434 4.705 4.320 -0.082 0.000 0.272 166 A C 1.003 178.582 177.584 -0.009 0.000 1.723 166 A CA -0.368 51.666 52.037 -0.007 0.000 1.413 166 A CB -0.846 18.154 19.000 -0.001 0.000 1.112 166 A HN 0.846 nan 8.150 nan 0.000 0.606 167 L N 0.791 122.004 121.223 -0.016 0.000 2.141 167 L HA -0.091 4.200 4.340 -0.082 0.000 0.209 167 L C 2.542 179.385 176.870 -0.045 0.000 1.094 167 L CA 1.434 56.259 54.840 -0.025 0.000 0.763 167 L CB -0.378 41.662 42.059 -0.031 0.000 0.908 167 L HN 0.639 nan 8.230 nan 0.000 0.437 168 G N -0.929 107.844 108.800 -0.045 0.000 2.453 168 G HA2 -0.113 3.798 3.960 -0.082 0.000 0.215 168 G HA3 -0.113 3.798 3.960 -0.082 0.000 0.215 168 G C 0.900 175.763 174.900 -0.061 0.000 1.147 168 G CA 0.382 45.442 45.100 -0.068 0.000 0.802 168 G HN 0.253 nan 8.290 nan 0.000 0.535 169 D N 0.006 120.387 120.400 -0.032 0.000 2.799 169 D HA 0.117 4.708 4.640 -0.082 0.000 0.267 169 D C 2.719 179.004 176.300 -0.025 0.000 1.468 169 D CA 0.619 54.602 54.000 -0.028 0.000 1.077 169 D CB -0.435 40.365 40.800 -0.000 0.000 1.065 169 D HN 0.033 nan 8.370 nan 0.000 0.359 170 S N 0.753 116.446 115.700 -0.011 0.000 2.370 170 S HA -0.185 4.236 4.470 -0.082 0.000 0.226 170 S C 1.664 176.269 174.600 0.008 0.000 1.033 170 S CA 1.326 59.519 58.200 -0.012 0.000 1.011 170 S CB -0.396 62.800 63.200 -0.006 0.000 0.852 170 S HN 0.231 nan 8.310 nan 0.000 0.457 171 N N 1.163 119.878 118.700 0.026 0.000 2.104 171 N HA -0.116 4.575 4.740 -0.082 0.000 0.190 171 N C 1.547 177.141 175.510 0.140 0.000 1.024 171 N CA 2.149 55.252 53.050 0.088 0.000 0.853 171 N CB -0.647 37.874 38.487 0.057 0.000 1.008 171 N HN 0.282 nan 8.380 nan 0.000 0.424 172 T N -1.080 113.486 114.554 0.019 0.000 2.720 172 T HA -0.060 4.241 4.350 -0.082 0.000 0.268 172 T C 1.791 176.506 174.700 0.025 0.000 1.037 172 T CA 1.410 63.505 62.100 -0.009 0.000 1.144 172 T CB -1.067 67.757 68.868 -0.073 0.000 0.864 172 T HN 0.482 nan 8.240 nan 0.000 0.444 173 G N 1.675 110.471 108.800 -0.007 0.000 2.440 173 G HA2 -0.216 3.695 3.960 -0.082 0.000 0.218 173 G HA3 -0.216 3.695 3.960 -0.082 0.000 0.218 173 G C 1.517 176.409 174.900 -0.013 0.000 1.154 173 G CA 0.811 45.891 45.100 -0.033 0.000 0.767 173 G HN 0.301 nan 8.290 nan 0.000 0.552 174 M N 0.139 119.749 119.600 0.017 0.000 2.200 174 M HA 0.041 4.472 4.480 -0.082 0.000 0.265 174 M C 2.148 178.433 176.300 -0.025 0.000 1.066 174 M CA 0.872 56.165 55.300 -0.011 0.000 1.127 174 M CB -1.292 31.299 32.600 -0.015 0.000 1.379 174 M HN 0.342 nan 8.290 nan 0.000 0.420 175 H N -0.631 118.425 119.070 -0.024 0.000 2.357 175 H HA -0.086 4.421 4.556 -0.082 0.000 0.301 175 H C 2.132 177.447 175.328 -0.021 0.000 1.082 175 H CA 1.312 57.349 56.048 -0.018 0.000 1.342 175 H CB -0.102 29.645 29.762 -0.025 0.000 1.389 175 H HN 0.203 nan 8.280 nan 0.000 0.511 176 L N 1.102 122.376 121.223 0.084 0.000 2.046 176 L HA -0.155 4.136 4.340 -0.082 0.000 0.208 176 L C 2.433 179.306 176.870 0.004 0.000 1.077 176 L CA 1.096 55.949 54.840 0.021 0.000 0.747 176 L CB -0.732 41.315 42.059 -0.021 0.000 0.896 176 L HN 0.112 nan 8.230 nan 0.000 0.432 177 L N -0.368 120.850 121.223 -0.008 0.000 2.043 177 L HA -0.239 4.052 4.340 -0.082 0.000 0.212 177 L C 2.354 179.242 176.870 0.029 0.000 1.075 177 L CA 1.959 56.797 54.840 -0.003 0.000 0.752 177 L CB -0.593 41.453 42.059 -0.021 0.000 0.891 177 L HN 0.330 nan 8.230 nan 0.000 0.432 178 I N -0.484 120.095 120.570 0.015 0.000 2.163 178 I HA -0.268 3.852 4.170 -0.082 0.000 0.243 178 I C 2.478 178.610 176.117 0.025 0.000 1.085 178 I CA 1.491 62.800 61.300 0.015 0.000 1.347 178 I CB -1.101 36.877 38.000 -0.036 0.000 1.044 178 I HN 0.449 nan 8.210 nan 0.000 0.408 179 G N 0.837 109.651 108.800 0.024 0.000 2.418 179 G HA2 -0.171 3.740 3.960 -0.082 0.000 0.217 179 G HA3 -0.171 3.740 3.960 -0.082 0.000 0.217 179 G C 1.687 176.606 174.900 0.031 0.000 1.158 179 G CA 0.490 45.606 45.100 0.026 0.000 0.771 179 G HN 0.275 nan 8.290 nan 0.000 0.545 180 L N -0.076 121.163 121.223 0.027 0.000 2.046 180 L HA -0.003 4.288 4.340 -0.082 0.000 0.208 180 L C 2.908 179.807 176.870 0.049 0.000 1.077 180 L CA 0.566 55.425 54.840 0.031 0.000 0.747 180 L CB -0.485 41.581 42.059 0.012 0.000 0.896 180 L HN 0.169 nan 8.230 nan 0.000 0.432 181 L N -0.197 121.061 121.223 0.059 0.000 2.046 181 L HA -0.190 4.101 4.340 -0.082 0.000 0.208 181 L C 2.939 179.842 176.870 0.055 0.000 1.077 181 L CA 1.196 56.077 54.840 0.068 0.000 0.747 181 L CB -0.818 41.297 42.059 0.094 0.000 0.896 181 L HN 0.249 nan 8.230 nan 0.000 0.432 182 A N 0.127 122.975 122.820 0.046 0.000 1.933 182 A HA -0.175 4.096 4.320 -0.082 0.000 0.218 182 A C 2.516 180.141 177.584 0.069 0.000 1.175 182 A CA 1.792 53.852 52.037 0.038 0.000 0.628 182 A CB -0.651 18.358 19.000 0.014 0.000 0.814 182 A HN 0.416 nan 8.150 nan 0.000 0.444 183 A N -0.485 122.383 122.820 0.080 0.000 1.969 183 A HA 0.039 4.310 4.320 -0.082 0.000 0.218 183 A C 2.140 179.796 177.584 0.121 0.000 1.169 183 A CA 1.307 53.419 52.037 0.126 0.000 0.635 183 A CB -0.516 18.548 19.000 0.107 0.000 0.810 183 A HN 0.467 nan 8.150 nan 0.000 0.445 184 L N -0.718 120.555 121.223 0.083 0.000 2.046 184 L HA -0.189 4.102 4.340 -0.082 0.000 0.208 184 L C 2.547 179.458 176.870 0.068 0.000 1.077 184 L CA 1.134 56.012 54.840 0.064 0.000 0.747 184 L CB -0.474 41.612 42.059 0.045 0.000 0.896 184 L HN 0.381 nan 8.230 nan 0.000 0.432 185 L N -1.322 119.945 121.223 0.074 0.000 2.046 185 L HA -0.280 4.011 4.340 -0.082 0.000 0.208 185 L C 2.607 179.554 176.870 0.128 0.000 1.077 185 L CA 1.357 56.241 54.840 0.074 0.000 0.747 185 L CB -0.687 41.404 42.059 0.054 0.000 0.896 185 L HN 0.363 nan 8.230 nan 0.000 0.432 186 H N -0.050 119.034 119.070 0.024 0.000 2.389 186 H HA -0.176 4.331 4.556 -0.082 0.000 0.299 186 H C 2.521 177.867 175.328 0.031 0.000 1.081 186 H CA 1.173 57.238 56.048 0.028 0.000 1.345 186 H CB 0.342 30.125 29.762 0.035 0.000 1.393 186 H HN 0.162 nan 8.280 nan 0.000 0.520 187 R N 0.990 121.532 120.500 0.070 0.000 2.096 187 R HA -0.147 4.144 4.340 -0.082 0.000 0.235 187 R C 1.932 178.225 176.300 -0.012 0.000 1.127 187 R CA 1.778 57.872 56.100 -0.010 0.000 0.968 187 R CB 0.007 30.323 30.300 0.027 0.000 0.861 187 R HN 0.460 nan 8.270 nan 0.000 0.440 188 E N -0.076 120.135 120.200 0.018 0.000 2.219 188 E HA -0.218 4.083 4.350 -0.082 0.000 0.198 188 E C 1.702 178.305 176.600 0.006 0.000 0.998 188 E CA 1.632 58.040 56.400 0.013 0.000 0.818 188 E CB 0.159 29.872 29.700 0.022 0.000 0.741 188 E HN 0.409 nan 8.360 nan 0.000 0.477 189 K N -0.650 119.754 120.400 0.008 0.000 2.168 189 K HA 0.004 4.275 4.320 -0.082 0.000 0.201 189 K C 2.260 178.835 176.600 -0.042 0.000 1.049 189 K CA 1.422 57.711 56.287 0.003 0.000 0.974 189 K CB 0.155 32.689 32.500 0.056 0.000 0.792 189 K HN 0.113 nan 8.250 nan 0.000 0.463 190 T N -2.263 112.219 114.554 -0.119 0.000 3.067 190 T HA 0.134 4.435 4.350 -0.082 0.000 0.257 190 T C 1.590 176.242 174.700 -0.080 0.000 1.105 190 T CA 0.513 62.531 62.100 -0.136 0.000 1.104 190 T CB 0.150 68.853 68.868 -0.275 0.000 0.925 190 T HN 0.343 nan 8.240 nan 0.000 0.498 191 G N 1.473 110.237 108.800 -0.060 0.000 2.175 191 G HA2 -0.274 3.637 3.960 -0.082 0.000 0.265 191 G HA3 -0.274 3.637 3.960 -0.082 0.000 0.265 191 G C 0.150 175.032 174.900 -0.030 0.000 0.979 191 G CA 0.317 45.397 45.100 -0.035 0.000 0.663 191 G HN 0.699 nan 8.290 nan 0.000 0.533 192 R N -0.427 120.047 120.500 -0.043 0.000 2.807 192 R HA 0.588 4.879 4.340 -0.082 0.000 0.276 192 R C 0.734 177.050 176.300 0.027 0.000 0.979 192 R CA -0.197 55.895 56.100 -0.012 0.000 0.928 192 R CB 1.591 31.879 30.300 -0.020 0.000 1.191 192 R HN 0.234 nan 8.270 nan 0.000 0.471 193 G N 0.238 109.093 108.800 0.092 0.000 2.543 193 G HA2 0.420 4.331 3.960 -0.082 0.000 0.290 193 G HA3 0.420 4.331 3.960 -0.082 0.000 0.290 193 G C -0.803 174.264 174.900 0.278 0.000 1.310 193 G CA -0.166 45.043 45.100 0.181 0.000 1.025 193 G HN 0.601 nan 8.290 nan 0.000 0.502 194 Q N -1.981 118.033 119.800 0.357 0.000 2.738 194 Q HA 0.449 4.740 4.340 -0.082 0.000 0.301 194 Q C -1.244 174.785 176.000 0.048 0.000 0.901 194 Q CA -1.060 54.961 55.803 0.363 0.000 0.756 194 Q CB 1.411 30.282 28.738 0.222 0.000 1.463 194 Q HN 0.528 nan 8.270 nan 0.000 0.432 195 R N 0.820 121.158 120.500 -0.271 0.000 2.294 195 R HA 0.601 4.892 4.340 -0.082 0.000 0.319 195 R C -1.461 174.738 176.300 -0.168 0.000 0.984 195 R CA -0.392 55.398 56.100 -0.516 0.000 0.861 195 R CB 1.541 31.194 30.300 -1.078 0.000 1.104 195 R HN 0.473 nan 8.270 nan 0.000 0.451 196 V N 4.342 124.211 119.914 -0.075 0.000 2.378 196 V HA 0.340 4.411 4.120 -0.082 0.000 0.288 196 V C -0.061 176.020 176.094 -0.022 0.000 1.016 196 V CA -0.685 61.598 62.300 -0.028 0.000 0.840 196 V CB 1.544 33.365 31.823 -0.003 0.000 0.994 196 V HN 0.975 nan 8.190 nan 0.000 0.431 197 T N 2.594 117.135 114.554 -0.022 0.000 2.885 197 T HA 0.871 5.172 4.350 -0.082 0.000 0.285 197 T C -0.733 173.961 174.700 -0.010 0.000 1.019 197 T CA -0.765 61.327 62.100 -0.013 0.000 1.010 197 T CB 2.040 70.898 68.868 -0.017 0.000 1.022 197 T HN 0.451 nan 8.240 nan 0.000 0.466 198 M N 3.220 122.810 119.600 -0.016 0.000 2.271 198 M HA 0.530 4.961 4.480 -0.082 0.000 0.285 198 M C -0.596 175.674 176.300 -0.051 0.000 1.059 198 M CA -0.422 54.863 55.300 -0.026 0.000 0.940 198 M CB 2.205 34.798 32.600 -0.013 0.000 1.636 198 M HN 0.972 nan 8.290 nan 0.000 0.460 199 S N 4.164 119.820 115.700 -0.072 0.000 2.608 199 S HA 0.582 5.003 4.470 -0.082 0.000 0.291 199 S C 0.741 175.235 174.600 -0.177 0.000 1.146 199 S CA -0.766 57.366 58.200 -0.113 0.000 1.043 199 S CB 1.250 64.394 63.200 -0.093 0.000 1.037 199 S HN 0.888 nan 8.310 nan 0.000 0.520 200 M N 1.163 120.623 119.600 -0.234 0.000 2.200 200 M HA -0.074 4.357 4.480 -0.082 0.000 0.265 200 M C 2.538 178.667 176.300 -0.285 0.000 1.066 200 M CA 1.401 56.553 55.300 -0.247 0.000 1.127 200 M CB -0.480 31.969 32.600 -0.252 0.000 1.379 200 M HN 0.932 nan 8.290 nan 0.000 0.420 201 Q N 0.794 120.357 119.800 -0.395 0.000 2.096 201 Q HA -0.229 4.062 4.340 -0.082 0.000 0.204 201 Q C 1.058 176.955 176.000 -0.172 0.000 0.982 201 Q CA 1.777 57.396 55.803 -0.306 0.000 0.850 201 Q CB 0.047 28.593 28.738 -0.319 0.000 0.901 201 Q HN 0.425 nan 8.270 nan 0.000 0.422 202 D N -0.232 120.073 120.400 -0.158 0.000 2.224 202 D HA -0.045 4.546 4.640 -0.082 0.000 0.205 202 D C 1.536 177.704 176.300 -0.219 0.000 0.965 202 D CA 1.025 54.947 54.000 -0.130 0.000 0.852 202 D CB -0.069 40.673 40.800 -0.096 0.000 0.947 202 D HN 0.397 nan 8.370 nan 0.000 0.494 203 A N 0.379 123.018 122.820 -0.301 0.000 1.897 203 A HA -0.087 4.184 4.320 -0.082 0.000 0.215 203 A C 2.434 179.829 177.584 -0.315 0.000 1.181 203 A CA 0.857 52.587 52.037 -0.511 0.000 0.620 203 A CB -0.595 18.145 19.000 -0.433 0.000 0.821 203 A HN 0.124 nan 8.150 nan 0.000 0.443 204 V N -0.121 119.676 119.914 -0.194 0.000 2.295 204 V HA -0.223 3.848 4.120 -0.082 0.000 0.246 204 V C 2.493 178.539 176.094 -0.080 0.000 1.049 204 V CA 1.932 64.164 62.300 -0.114 0.000 1.024 204 V CB -0.809 30.954 31.823 -0.100 0.000 0.648 204 V HN 0.584 nan 8.190 nan 0.000 0.447 205 L N 1.066 122.240 121.223 -0.082 0.000 2.012 205 L HA -0.193 4.098 4.340 -0.082 0.000 0.210 205 L C 2.193 179.044 176.870 -0.032 0.000 1.073 205 L CA 2.393 57.207 54.840 -0.043 0.000 0.748 205 L CB -1.164 40.875 42.059 -0.033 0.000 0.891 205 L HN 0.405 nan 8.230 nan 0.000 0.431 206 N N -0.375 118.290 118.700 -0.057 0.000 2.094 206 N HA -0.220 4.471 4.740 -0.082 0.000 0.191 206 N C 1.743 177.272 175.510 0.032 0.000 1.023 206 N CA 1.934 54.984 53.050 -0.001 0.000 0.857 206 N CB -0.365 38.141 38.487 0.032 0.000 1.013 206 N HN 0.488 nan 8.380 nan 0.000 0.426 207 L N -0.822 120.413 121.223 0.020 0.000 2.376 207 L HA -0.030 4.261 4.340 -0.082 0.000 0.219 207 L C 1.049 177.929 176.870 0.018 0.000 1.133 207 L CA 0.287 55.148 54.840 0.034 0.000 0.816 207 L CB -0.138 41.940 42.059 0.031 0.000 0.933 207 L HN 0.296 nan 8.230 nan 0.000 0.449 208 C N -0.839 118.467 119.300 0.010 0.000 2.688 208 C HA 0.093 4.504 4.460 -0.082 0.000 0.297 208 C C 2.505 177.510 174.990 0.024 0.000 1.308 208 C CA -0.552 58.476 59.018 0.017 0.000 1.726 208 C CB -1.089 26.658 27.740 0.013 0.000 1.982 208 C HN 0.446 nan 8.230 nan 0.000 0.604 209 R N 1.928 122.443 120.500 0.024 0.000 2.113 209 R HA -0.183 4.108 4.340 -0.082 0.000 0.244 209 R C 2.086 178.403 176.300 0.029 0.000 1.142 209 R CA 2.542 58.657 56.100 0.025 0.000 0.953 209 R CB -0.238 30.078 30.300 0.026 0.000 0.860 209 R HN 0.520 nan 8.270 nan 0.000 0.438 210 V N -1.099 118.835 119.914 0.034 0.000 2.759 210 V HA -0.082 3.989 4.120 -0.082 0.000 0.256 210 V C 1.692 177.823 176.094 0.063 0.000 1.080 210 V CA 1.373 63.699 62.300 0.044 0.000 1.101 210 V CB -0.380 31.471 31.823 0.046 0.000 0.698 210 V HN 0.153 nan 8.190 nan 0.000 0.477 211 K N 0.519 120.959 120.400 0.067 0.000 2.217 211 K HA 0.097 4.368 4.320 -0.082 0.000 0.202 211 K C 1.974 178.605 176.600 0.050 0.000 1.051 211 K CA 1.159 57.496 56.287 0.083 0.000 0.952 211 K CB -0.595 31.957 32.500 0.087 0.000 0.736 211 K HN 0.519 nan 8.250 nan 0.000 0.453 212 L N 1.679 122.922 121.223 0.034 0.000 2.156 212 L HA -0.023 4.268 4.340 -0.082 0.000 0.208 212 L C 2.479 179.353 176.870 0.007 0.000 1.095 212 L CA 1.349 56.200 54.840 0.019 0.000 0.770 212 L CB -0.358 41.711 42.059 0.017 0.000 0.914 212 L HN 0.062 nan 8.230 nan 0.000 0.439 213 R N -0.430 120.077 120.500 0.012 0.000 2.083 213 R HA -0.197 4.094 4.340 -0.082 0.000 0.237 213 R C 1.665 177.955 176.300 -0.018 0.000 1.137 213 R CA 2.122 58.222 56.100 -0.000 0.000 0.951 213 R CB -0.363 29.945 30.300 0.013 0.000 0.851 213 R HN 0.381 nan 8.270 nan 0.000 0.434 214 D N 0.000 120.400 120.400 0.001 0.000 2.178 214 D HA -0.154 4.437 4.640 -0.082 0.000 0.202 214 D C 1.885 178.131 176.300 -0.091 0.000 0.974 214 D CA 0.960 54.934 54.000 -0.042 0.000 0.841 214 D CB -0.220 40.590 40.800 0.017 0.000 0.953 214 D HN 0.255 nan 8.370 nan 0.000 0.478 215 Q N 0.933 120.706 119.800 -0.046 0.000 2.084 215 Q HA -0.146 4.145 4.340 -0.082 0.000 0.202 215 Q C 1.953 177.911 176.000 -0.070 0.000 0.978 215 Q CA 1.552 57.325 55.803 -0.050 0.000 0.844 215 Q CB -0.144 28.586 28.738 -0.013 0.000 0.898 215 Q HN 0.317 nan 8.270 nan 0.000 0.426 216 Q N -0.594 119.169 119.800 -0.061 0.000 2.079 216 Q HA -0.107 4.184 4.340 -0.082 0.000 0.200 216 Q C 2.207 178.142 176.000 -0.108 0.000 0.974 216 Q CA 1.312 57.074 55.803 -0.068 0.000 0.840 216 Q CB -0.069 28.640 28.738 -0.049 0.000 0.898 216 Q HN 0.325 nan 8.270 nan 0.000 0.430 217 R N 0.258 120.679 120.500 -0.132 0.000 2.083 217 R HA -0.174 4.117 4.340 -0.082 0.000 0.237 217 R C 2.301 178.440 176.300 -0.268 0.000 1.137 217 R CA 1.253 57.235 56.100 -0.196 0.000 0.951 217 R CB -0.461 29.716 30.300 -0.205 0.000 0.851 217 R HN 0.168 nan 8.270 nan 0.000 0.434 218 L N 1.370 122.440 121.223 -0.254 0.000 2.046 218 L HA -0.165 4.126 4.340 -0.082 0.000 0.208 218 L C 1.323 178.077 176.870 -0.194 0.000 1.077 218 L CA 1.927 56.601 54.840 -0.277 0.000 0.747 218 L CB -0.419 41.510 42.059 -0.217 0.000 0.896 218 L HN 0.079 nan 8.230 nan 0.000 0.432 219 D N -0.389 119.931 120.400 -0.132 0.000 2.149 219 D HA -0.218 4.373 4.640 -0.082 0.000 0.198 219 D C 2.109 178.346 176.300 -0.106 0.000 0.990 219 D CA 1.376 55.322 54.000 -0.091 0.000 0.839 219 D CB 0.036 40.797 40.800 -0.065 0.000 0.948 219 D HN 0.273 nan 8.370 nan 0.000 0.460 220 K N 0.184 120.501 120.400 -0.139 0.000 2.137 220 K HA 0.089 4.360 4.320 -0.082 0.000 0.202 220 K C 1.918 178.414 176.600 -0.173 0.000 1.052 220 K CA 0.706 56.914 56.287 -0.133 0.000 0.961 220 K CB 0.012 32.433 32.500 -0.132 0.000 0.741 220 K HN 0.114 nan 8.250 nan 0.000 0.452 221 L N -2.082 118.969 121.223 -0.286 0.000 2.500 221 L HA 0.326 4.617 4.340 -0.082 0.000 0.219 221 L C 1.257 177.899 176.870 -0.379 0.000 1.057 221 L CA 0.371 54.951 54.840 -0.433 0.000 0.854 221 L CB 0.236 41.793 42.059 -0.837 0.000 1.078 221 L HN 0.467 nan 8.230 nan 0.000 0.480 222 G N 0.345 108.961 108.800 -0.307 0.000 2.179 222 G HA2 -0.321 3.590 3.960 -0.082 0.000 0.260 222 G HA3 -0.321 3.590 3.960 -0.082 0.000 0.260 222 G C 0.045 174.853 174.900 -0.154 0.000 0.977 222 G CA 0.568 45.587 45.100 -0.134 0.000 0.641 222 G HN 0.471 nan 8.290 nan 0.000 0.533 223 Y N -2.395 117.639 120.300 -0.443 0.000 2.638 223 Y HA 0.773 5.274 4.550 -0.082 0.000 0.335 223 Y C -0.787 174.546 175.900 -0.945 0.000 1.155 223 Y CA -2.189 55.336 58.100 -0.959 0.000 1.046 223 Y CB 1.063 39.284 38.460 -0.399 0.000 1.303 223 Y HN 0.126 nan 8.280 nan 0.000 0.460 224 L N 2.821 123.381 121.223 -1.104 0.000 2.377 224 L HA 0.373 4.663 4.340 -0.082 0.000 0.270 224 L C 0.919 177.713 176.870 -0.127 0.000 0.991 224 L CA -0.574 53.955 54.840 -0.519 0.000 0.851 224 L CB 1.827 43.518 42.059 -0.613 0.000 1.218 224 L HN 0.938 nan 8.230 nan 0.000 0.420 225 E N 2.148 122.197 120.200 -0.252 0.000 2.209 225 E HA -0.234 4.067 4.350 -0.082 0.000 0.196 225 E C 0.922 177.424 176.600 -0.165 0.000 0.993 225 E CA 1.428 57.458 56.400 -0.616 0.000 0.819 225 E CB 0.197 29.585 29.700 -0.520 0.000 0.745 225 E HN 0.734 nan 8.360 nan 0.000 0.477 226 E N 0.293 120.548 120.200 0.091 0.000 2.481 226 E HA -0.014 4.287 4.350 -0.082 0.000 0.198 226 E C -0.304 176.461 176.600 0.276 0.000 1.027 226 E CA -0.307 56.187 56.400 0.158 0.000 0.900 226 E CB -0.277 29.495 29.700 0.119 0.000 0.993 226 E HN 0.219 nan 8.360 nan 0.000 0.482 227 Y N 1.636 122.068 120.300 0.219 0.000 2.301 227 Y HA 0.212 4.713 4.550 -0.082 0.000 0.328 227 Y C -1.307 174.729 175.900 0.228 0.000 1.242 227 Y CA -2.045 56.221 58.100 0.276 0.000 1.323 227 Y CB 0.844 39.561 38.460 0.428 0.000 1.266 227 Y HN -0.126 nan 8.280 nan 0.000 0.527 228 P HA -0.189 nan 4.420 nan 0.000 0.218 228 P C 0.661 177.917 177.300 -0.072 0.000 1.146 228 P CA 1.589 64.750 63.100 0.103 0.000 0.813 228 P CB 0.281 31.951 31.700 -0.051 0.000 0.778 229 Q N -2.741 116.965 119.800 -0.156 0.000 2.488 229 Q HA -0.049 4.242 4.340 -0.082 0.000 0.211 229 Q C 0.264 176.201 176.000 -0.105 0.000 0.967 229 Q CA 0.547 56.113 55.803 -0.394 0.000 0.926 229 Q CB -0.632 27.550 28.738 -0.927 0.000 0.992 229 Q HN 0.369 nan 8.270 nan 0.000 0.506 230 Y N 1.136 121.508 120.300 0.119 0.000 2.331 230 Y HA 0.318 4.819 4.550 -0.082 0.000 0.338 230 Y C -2.036 173.878 175.900 0.023 0.000 0.992 230 Y CA -2.590 55.631 58.100 0.202 0.000 1.121 230 Y CB 1.703 40.348 38.460 0.309 0.000 1.184 230 Y HN -0.060 nan 8.280 nan 0.000 0.469 231 P HA 0.153 nan 4.420 nan 0.000 0.282 231 P C -0.392 176.657 177.300 -0.418 0.000 1.327 231 P CA 0.425 62.938 63.100 -0.978 0.000 0.949 231 P CB 0.742 31.700 31.700 -1.237 0.000 1.445 232 N N -0.012 118.530 118.700 -0.264 0.000 2.299 232 N HA 0.085 4.776 4.740 -0.082 0.000 0.187 232 N C 1.224 176.637 175.510 -0.161 0.000 1.099 232 N CA 0.419 53.357 53.050 -0.186 0.000 0.867 232 N CB 0.552 38.950 38.487 -0.148 0.000 0.974 232 N HN 0.176 nan 8.380 nan 0.000 0.477 233 G N -0.524 108.159 108.800 -0.195 0.000 2.736 233 G HA2 0.463 4.374 3.960 -0.082 0.000 0.229 233 G HA3 0.463 4.374 3.960 -0.082 0.000 0.229 233 G C -0.696 174.078 174.900 -0.211 0.000 1.380 233 G CA -0.052 44.911 45.100 -0.228 0.000 1.040 233 G HN -0.029 nan 8.290 nan 0.000 0.568 234 T N 0.048 114.439 114.554 -0.272 0.000 2.876 234 T HA 0.541 4.842 4.350 -0.082 0.000 0.289 234 T C -1.426 173.087 174.700 -0.311 0.000 1.014 234 T CA -0.042 61.958 62.100 -0.166 0.000 0.986 234 T CB 1.212 70.040 68.868 -0.067 0.000 1.021 234 T HN 0.205 nan 8.240 nan 0.000 0.458 235 F N 1.399 121.380 119.950 0.051 0.000 2.436 235 F HA 0.623 5.101 4.527 -0.082 0.000 0.340 235 F C 1.091 176.916 175.800 0.042 0.000 1.113 235 F CA -0.455 57.576 58.000 0.051 0.000 1.022 235 F CB 1.482 40.520 39.000 0.064 0.000 1.128 235 F HN 0.706 nan 8.300 nan 0.000 0.466 236 G N 0.983 109.898 108.800 0.191 0.000 2.574 236 G HA2 0.184 4.095 3.960 -0.082 0.000 0.248 236 G HA3 0.184 4.095 3.960 -0.082 0.000 0.248 236 G C 0.093 175.066 174.900 0.121 0.000 1.422 236 G CA -0.346 44.832 45.100 0.130 0.000 1.051 236 G HN 0.631 nan 8.290 nan 0.000 0.560 237 D N -1.088 119.362 120.400 0.082 0.000 2.348 237 D HA 0.341 4.932 4.640 -0.082 0.000 0.211 237 D C 0.967 177.296 176.300 0.048 0.000 0.998 237 D CA 0.491 54.525 54.000 0.057 0.000 0.873 237 D CB 0.170 40.996 40.800 0.043 0.000 0.925 237 D HN 0.473 nan 8.370 nan 0.000 0.524 238 A N 0.417 123.277 122.820 0.067 0.000 2.340 238 A HA 0.570 4.841 4.320 -0.082 0.000 0.331 238 A C -0.179 177.453 177.584 0.081 0.000 1.140 238 A CA -0.828 51.246 52.037 0.062 0.000 0.801 238 A CB 1.556 20.596 19.000 0.066 0.000 1.234 238 A HN 0.017 nan 8.150 nan 0.000 0.469 239 V N 4.046 123.995 119.914 0.059 0.000 2.584 239 V HA 0.105 4.176 4.120 -0.082 0.000 0.303 239 V C -1.463 174.725 176.094 0.157 0.000 1.035 239 V CA 0.084 62.426 62.300 0.071 0.000 1.172 239 V CB -0.099 31.767 31.823 0.072 0.000 0.896 239 V HN 0.868 nan 8.190 nan 0.000 0.486 240 P HA 0.404 nan 4.420 nan 0.000 0.283 240 P C -0.609 176.902 177.300 0.353 0.000 1.278 240 P CA -1.028 62.233 63.100 0.268 0.000 0.834 240 P CB 1.122 32.974 31.700 0.252 0.000 1.150 241 R N -0.624 120.052 120.500 0.293 0.000 2.643 241 R HA 0.415 4.705 4.340 -0.082 0.000 0.270 241 R C 1.285 177.817 176.300 0.388 0.000 1.061 241 R CA 0.362 56.615 56.100 0.255 0.000 1.107 241 R CB -0.011 30.382 30.300 0.156 0.000 0.999 241 R HN 0.698 nan 8.270 nan 0.000 0.460 242 G N 0.692 109.643 108.800 0.252 0.000 3.695 242 G HA2 0.335 4.246 3.960 -0.082 0.000 0.277 242 G HA3 0.335 4.246 3.960 -0.082 0.000 0.277 242 G C 0.690 175.734 174.900 0.240 0.000 1.001 242 G CA 0.262 45.542 45.100 0.299 0.000 0.837 242 G HN 0.956 nan 8.290 nan 0.000 0.492 243 G N 1.486 110.119 108.800 -0.279 0.000 2.591 243 G HA2 -0.356 3.555 3.960 -0.082 0.000 0.298 243 G HA3 -0.356 3.555 3.960 -0.082 0.000 0.298 243 G C 0.628 175.073 174.900 -0.757 0.000 1.195 243 G CA 0.360 44.743 45.100 -1.195 0.000 0.989 243 G HN 0.329 nan 8.290 nan 0.000 0.551 244 N N 2.437 120.522 118.700 -1.026 0.000 2.295 244 N HA 0.488 5.179 4.740 -0.082 0.000 0.221 244 N C 0.899 176.337 175.510 -0.121 0.000 1.129 244 N CA 0.788 53.375 53.050 -0.772 0.000 0.836 244 N CB 0.270 38.008 38.487 -1.247 0.000 1.040 244 N HN 0.938 nan 8.380 nan 0.000 0.494 245 A N -0.337 122.622 122.820 0.232 0.000 2.448 245 A HA 0.416 4.687 4.320 -0.082 0.000 0.239 245 A C 1.675 179.384 177.584 0.209 0.000 1.080 245 A CA 0.328 52.587 52.037 0.370 0.000 0.779 245 A CB 0.006 19.155 19.000 0.249 0.000 1.026 245 A HN 0.283 nan 8.150 nan 0.000 0.499 246 G N 0.061 109.014 108.800 0.254 0.000 2.440 246 G HA2 0.220 4.131 3.960 -0.082 0.000 0.218 246 G HA3 0.220 4.131 3.960 -0.082 0.000 0.218 246 G C 1.423 176.358 174.900 0.058 0.000 1.154 246 G CA 1.306 46.531 45.100 0.207 0.000 0.767 246 G HN 2.386 nan 8.290 nan 0.000 0.552 247 G N -1.746 107.060 108.800 0.009 0.000 2.217 247 G HA2 0.104 4.015 3.960 -0.082 0.000 0.246 247 G HA3 0.104 4.015 3.960 -0.082 0.000 0.246 247 G C 0.724 175.646 174.900 0.037 0.000 0.990 247 G CA 0.937 46.030 45.100 -0.011 0.000 0.627 247 G HN 1.537 nan 8.290 nan 0.000 0.522 248 G N -1.412 107.419 108.800 0.052 0.000 3.214 248 G HA2 0.623 4.534 3.960 -0.082 0.000 0.188 248 G HA3 0.623 4.534 3.960 -0.082 0.000 0.188 248 G C 0.983 175.924 174.900 0.069 0.000 1.126 248 G CA 0.708 45.844 45.100 0.059 0.000 0.796 248 G HN 1.203 nan 8.290 nan 0.000 0.631 249 G N -0.925 107.912 108.800 0.062 0.000 2.985 249 G HA2 0.326 4.237 3.960 -0.082 0.000 0.209 249 G HA3 0.326 4.237 3.960 -0.082 0.000 0.209 249 G C 0.222 175.164 174.900 0.070 0.000 1.165 249 G CA 0.408 45.543 45.100 0.059 0.000 0.776 249 G HN 0.231 nan 8.290 nan 0.000 0.541 250 Q N 1.006 120.862 119.800 0.093 0.000 2.320 250 Q HA 0.332 4.623 4.340 -0.082 0.000 0.268 250 Q C -2.681 173.424 176.000 0.175 0.000 1.023 250 Q CA -2.054 53.822 55.803 0.122 0.000 0.744 250 Q CB 2.615 31.428 28.738 0.126 0.000 1.246 250 Q HN 0.124 nan 8.270 nan 0.000 0.462 251 P HA 0.528 nan 4.420 nan 0.000 0.274 251 P C -0.233 177.317 177.300 0.417 0.000 1.231 251 P CA -0.065 63.192 63.100 0.261 0.000 0.790 251 P CB 1.283 33.093 31.700 0.183 0.000 0.951 252 G N -0.158 108.935 108.800 0.488 0.000 2.663 252 G HA2 0.555 4.466 3.960 -0.082 0.000 0.299 252 G HA3 0.555 4.466 3.960 -0.082 0.000 0.299 252 G C -2.477 172.411 174.900 -0.021 0.000 1.372 252 G CA -0.585 44.720 45.100 0.342 0.000 0.781 252 G HN 0.565 nan 8.290 nan 0.000 0.491 253 W N -0.506 120.167 121.300 -1.046 0.000 3.066 253 W HA 0.438 5.050 4.660 -0.081 0.000 0.330 253 W C -1.519 174.533 176.519 -0.778 0.000 1.253 253 W CA -0.733 56.058 57.345 -0.923 0.000 1.187 253 W CB 1.586 30.141 29.460 -1.507 0.000 1.434 253 W HN 0.316 nan 8.180 nan 0.000 0.572 254 I N 4.823 125.028 120.570 -0.609 0.000 2.312 254 I HA 0.262 4.382 4.170 -0.082 0.000 0.291 254 I C -0.051 176.037 176.117 -0.048 0.000 1.031 254 I CA -0.332 60.816 61.300 -0.254 0.000 1.293 254 I CB 0.315 38.145 38.000 -0.284 0.000 1.403 254 I HN 0.139 nan 8.210 nan 0.000 0.484 255 L N 6.551 127.833 121.223 0.099 0.000 2.329 255 L HA 0.430 4.721 4.340 -0.082 0.000 0.279 255 L C 0.391 177.342 176.870 0.135 0.000 1.014 255 L CA -1.038 53.884 54.840 0.136 0.000 0.814 255 L CB 1.644 43.757 42.059 0.091 0.000 1.257 255 L HN 0.452 nan 8.230 nan 0.000 0.424 256 K N 1.428 121.791 120.400 -0.062 0.000 2.448 256 K HA 0.262 4.533 4.320 -0.082 0.000 0.278 256 K C -0.678 175.772 176.600 -0.249 0.000 1.009 256 K CA -0.284 55.732 56.287 -0.451 0.000 0.995 256 K CB 0.645 32.651 32.500 -0.823 0.000 0.917 256 K HN 0.529 nan 8.250 nan 0.000 0.481 257 C N 1.672 120.835 119.300 -0.228 0.000 2.668 257 C HA 0.330 4.741 4.460 -0.082 0.000 0.355 257 C C 0.117 175.125 174.990 0.029 0.000 1.277 257 C CA -1.045 57.924 59.018 -0.081 0.000 1.787 257 C CB 1.193 28.899 27.740 -0.056 0.000 2.233 257 C HN 0.794 nan 8.230 nan 0.000 0.495 258 K N 0.366 120.770 120.400 0.006 0.000 2.472 258 K HA 0.361 4.632 4.320 -0.082 0.000 0.280 258 K C 0.995 177.595 176.600 0.000 0.000 1.028 258 K CA 1.413 57.712 56.287 0.020 0.000 1.045 258 K CB -0.271 32.218 32.500 -0.019 0.000 0.902 258 K HN 1.165 nan 8.250 nan 0.000 0.478 259 G N 4.671 113.438 108.800 -0.055 0.000 2.179 259 G HA2 -0.189 3.722 3.960 -0.082 0.000 0.220 259 G HA3 -0.189 3.722 3.960 -0.082 0.000 0.220 259 G C 0.611 175.422 174.900 -0.150 0.000 0.990 259 G CA 0.269 45.306 45.100 -0.106 0.000 0.646 259 G HN 0.900 nan 8.290 nan 0.000 0.517 260 W N 1.217 122.415 121.300 -0.169 0.000 2.421 260 W HA 0.063 4.673 4.660 -0.082 0.000 0.270 260 W C 1.133 177.611 176.519 -0.068 0.000 1.233 260 W CA 1.406 58.615 57.345 -0.226 0.000 1.226 260 W CB -0.559 28.616 29.460 -0.475 0.000 1.121 260 W HN 0.384 nan 8.180 nan 0.000 0.579 261 E N 1.013 120.575 120.200 -1.063 0.000 2.150 261 E HA -0.148 4.153 4.350 -0.082 0.000 0.193 261 E C 2.282 178.686 176.600 -0.327 0.000 0.985 261 E CA 3.035 58.905 56.400 -0.883 0.000 0.814 261 E CB -0.456 28.702 29.700 -0.902 0.000 0.752 261 E HN 0.384 nan 8.360 nan 0.000 0.466 262 T N -2.684 111.730 114.554 -0.233 0.000 2.985 262 T HA 0.075 4.376 4.350 -0.082 0.000 0.254 262 T C 0.214 174.896 174.700 -0.030 0.000 1.021 262 T CA -0.213 61.823 62.100 -0.107 0.000 0.957 262 T CB 0.333 69.138 68.868 -0.105 0.000 1.047 262 T HN -0.118 nan 8.240 nan 0.000 0.511 263 D N 2.504 122.903 120.400 -0.002 0.000 2.440 263 D HA 0.331 4.922 4.640 -0.082 0.000 0.239 263 D C -2.019 174.379 176.300 0.163 0.000 1.084 263 D CA -2.589 51.448 54.000 0.063 0.000 0.843 263 D CB 2.344 43.173 40.800 0.048 0.000 1.097 263 D HN -0.061 nan 8.370 nan 0.000 0.531 264 P HA 0.027 nan 4.420 nan 0.000 0.242 264 P C 0.120 177.622 177.300 0.338 0.000 1.197 264 P CA 0.377 63.638 63.100 0.268 0.000 0.765 264 P CB 0.468 32.251 31.700 0.138 0.000 0.936 265 N N -0.343 118.529 118.700 0.286 0.000 2.235 265 N HA 0.141 4.832 4.740 -0.082 0.000 0.231 265 N C 0.259 175.959 175.510 0.316 0.000 1.177 265 N CA -0.146 53.082 53.050 0.297 0.000 0.874 265 N CB 0.667 39.247 38.487 0.155 0.000 1.097 265 N HN 0.019 nan 8.380 nan 0.000 0.518 266 A N 1.025 123.997 122.820 0.254 0.000 3.037 266 A HA 0.369 4.640 4.320 -0.082 0.000 0.272 266 A C -0.902 176.557 177.584 -0.208 0.000 1.723 266 A CA 0.175 52.236 52.037 0.040 0.000 1.413 266 A CB -0.777 18.220 19.000 -0.005 0.000 1.112 266 A HN 0.167 nan 8.150 nan 0.000 0.606 267 Y N -0.537 119.803 120.300 0.067 0.000 2.625 267 Y HA 0.611 5.112 4.550 -0.082 0.000 0.338 267 Y C -0.049 175.874 175.900 0.038 0.000 1.123 267 Y CA -1.181 56.946 58.100 0.045 0.000 1.046 267 Y CB 1.661 40.138 38.460 0.028 0.000 1.299 267 Y HN 0.518 nan 8.280 nan 0.000 0.464 268 I N -1.423 119.282 120.570 0.224 0.000 2.892 268 I HA 0.616 4.737 4.170 -0.082 0.000 0.306 268 I C -1.776 174.468 176.117 0.212 0.000 1.078 268 I CA -1.232 60.182 61.300 0.190 0.000 1.032 268 I CB 2.487 40.597 38.000 0.183 0.000 1.229 268 I HN 0.559 nan 8.210 nan 0.000 0.435 269 Y N 3.438 123.803 120.300 0.108 0.000 2.308 269 Y HA 0.556 5.057 4.550 -0.081 0.000 0.329 269 Y C -1.414 174.612 175.900 0.209 0.000 1.111 269 Y CA -0.482 57.684 58.100 0.110 0.000 1.179 269 Y CB 1.280 39.765 38.460 0.041 0.000 1.201 269 Y HN 0.563 nan 8.280 nan 0.000 0.483 270 F N 4.483 124.197 119.950 -0.394 0.000 2.539 270 F HA 0.450 4.928 4.527 -0.082 0.000 0.318 270 F C -0.805 174.949 175.800 -0.076 0.000 1.135 270 F CA -0.488 57.471 58.000 -0.068 0.000 0.915 270 F CB 1.320 40.349 39.000 0.048 0.000 1.176 270 F HN 0.376 nan 8.300 nan 0.000 0.440 271 T N 7.225 121.850 114.554 0.119 0.000 2.767 271 T HA 0.461 4.762 4.350 -0.082 0.000 0.284 271 T C 0.067 174.934 174.700 0.280 0.000 0.973 271 T CA -0.384 61.879 62.100 0.272 0.000 0.996 271 T CB 0.929 69.926 68.868 0.215 0.000 0.927 271 T HN 0.384 nan 8.240 nan 0.000 0.456 272 I N 3.775 124.611 120.570 0.443 0.000 2.278 272 I HA 0.160 4.281 4.170 -0.082 0.000 0.296 272 I C 0.739 177.004 176.117 0.247 0.000 1.121 272 I CA -0.496 61.033 61.300 0.382 0.000 1.267 272 I CB 0.305 38.503 38.000 0.330 0.000 1.447 272 I HN 0.346 nan 8.210 nan 0.000 0.509 273 Q N 5.463 125.384 119.800 0.203 0.000 2.286 273 Q HA 0.044 4.335 4.340 -0.082 0.000 0.257 273 Q C 0.943 177.039 176.000 0.160 0.000 0.941 273 Q CA 0.250 56.143 55.803 0.150 0.000 0.912 273 Q CB 1.404 30.207 28.738 0.108 0.000 1.192 273 Q HN 0.664 nan 8.270 nan 0.000 0.410 274 E N 2.572 122.842 120.200 0.116 0.000 2.097 274 E HA -0.259 4.042 4.350 -0.082 0.000 0.196 274 E C 0.627 177.300 176.600 0.122 0.000 1.000 274 E CA 1.543 58.001 56.400 0.096 0.000 0.804 274 E CB 0.417 30.152 29.700 0.059 0.000 0.740 274 E HN 0.548 nan 8.360 nan 0.000 0.454 275 Q N -0.264 119.602 119.800 0.110 0.000 2.444 275 Q HA 0.105 4.396 4.340 -0.082 0.000 0.206 275 Q C 0.625 176.702 176.000 0.129 0.000 0.948 275 Q CA 0.314 56.181 55.803 0.106 0.000 0.946 275 Q CB 0.293 29.075 28.738 0.073 0.000 1.027 275 Q HN 0.177 nan 8.270 nan 0.000 0.513 276 N N -0.704 118.095 118.700 0.165 0.000 2.282 276 N HA 0.001 4.692 4.740 -0.082 0.000 0.240 276 N C 0.242 175.881 175.510 0.214 0.000 1.182 276 N CA -0.198 52.944 53.050 0.153 0.000 0.874 276 N CB 0.189 38.746 38.487 0.116 0.000 1.126 276 N HN 0.403 nan 8.380 nan 0.000 0.516 277 W N 1.491 122.830 121.300 0.066 0.000 2.381 277 W HA -0.149 4.462 4.660 -0.082 0.000 0.301 277 W C 1.636 178.205 176.519 0.082 0.000 1.205 277 W CA 1.127 58.519 57.345 0.079 0.000 1.285 277 W CB 0.202 29.706 29.460 0.075 0.000 1.133 277 W HN 0.268 nan 8.180 nan 0.000 0.521 278 E N 0.669 120.875 120.200 0.011 0.000 2.051 278 E HA -0.274 4.027 4.350 -0.082 0.000 0.192 278 E C 1.844 178.355 176.600 -0.148 0.000 0.991 278 E CA 1.708 58.044 56.400 -0.106 0.000 0.799 278 E CB -0.461 29.255 29.700 0.026 0.000 0.748 278 E HN 0.085 nan 8.360 nan 0.000 0.449 279 N N 0.035 118.711 118.700 -0.040 0.000 2.104 279 N HA -0.136 4.555 4.740 -0.082 0.000 0.190 279 N C 1.843 177.290 175.510 -0.106 0.000 1.024 279 N CA 1.928 54.992 53.050 0.023 0.000 0.853 279 N CB -0.768 37.780 38.487 0.101 0.000 1.008 279 N HN 0.224 nan 8.380 nan 0.000 0.424 280 T N 0.521 114.971 114.554 -0.174 0.000 2.746 280 T HA -0.108 4.193 4.350 -0.082 0.000 0.267 280 T C 2.229 176.661 174.700 -0.446 0.000 1.039 280 T CA 0.983 62.942 62.100 -0.235 0.000 1.142 280 T CB -0.498 68.307 68.868 -0.105 0.000 0.866 280 T HN 0.333 nan 8.240 nan 0.000 0.444 281 C N 1.396 120.314 119.300 -0.638 0.000 2.425 281 C HA -0.001 4.410 4.460 -0.082 0.000 0.277 281 C C 2.772 177.512 174.990 -0.416 0.000 1.280 281 C CA 0.326 58.992 59.018 -0.586 0.000 1.744 281 C CB -0.627 26.761 27.740 -0.586 0.000 1.989 281 C HN 0.463 nan 8.230 nan 0.000 0.491 282 K N 1.386 121.587 120.400 -0.332 0.000 2.057 282 K HA -0.012 4.259 4.320 -0.082 0.000 0.206 282 K C 2.263 178.588 176.600 -0.459 0.000 1.050 282 K CA 1.574 57.717 56.287 -0.240 0.000 0.935 282 K CB -0.961 31.528 32.500 -0.018 0.000 0.715 282 K HN 0.476 nan 8.250 nan 0.000 0.439 283 A N 2.066 124.344 122.820 -0.904 0.000 1.917 283 A HA -0.156 4.115 4.320 -0.082 0.000 0.219 283 A C 2.083 179.281 177.584 -0.643 0.000 1.182 283 A CA 1.879 53.063 52.037 -1.422 0.000 0.633 283 A CB -0.668 17.496 19.000 -1.394 0.000 0.819 283 A HN 0.483 nan 8.150 nan 0.000 0.448 284 I N -4.699 115.587 120.570 -0.474 0.000 3.883 284 I HA 0.482 4.603 4.170 -0.082 0.000 0.326 284 I C 1.050 176.963 176.117 -0.339 0.000 1.283 284 I CA 0.525 61.608 61.300 -0.362 0.000 1.161 284 I CB -0.205 37.624 38.000 -0.285 0.000 1.012 284 I HN 0.393 nan 8.210 nan 0.000 0.421 285 G N 2.569 111.170 108.800 -0.332 0.000 2.256 285 G HA2 -0.234 3.677 3.960 -0.082 0.000 0.272 285 G HA3 -0.234 3.677 3.960 -0.082 0.000 0.272 285 G C 0.037 174.724 174.900 -0.355 0.000 1.076 285 G CA -0.076 44.859 45.100 -0.276 0.000 0.882 285 G HN 0.389 nan 8.290 nan 0.000 0.497 286 K N 0.064 120.187 120.400 -0.461 0.000 2.961 286 K HA 0.251 4.522 4.320 -0.082 0.000 0.187 286 K C -1.385 174.961 176.600 -0.422 0.000 1.110 286 K CA -1.414 54.486 56.287 -0.645 0.000 0.968 286 K CB 1.668 33.460 32.500 -1.179 0.000 1.287 286 K HN 0.242 nan 8.250 nan 0.000 0.578 287 P HA -0.150 nan 4.420 nan 0.000 0.220 287 P C 0.416 177.680 177.300 -0.061 0.000 1.148 287 P CA 1.161 64.177 63.100 -0.141 0.000 0.803 287 P CB 0.459 32.098 31.700 -0.102 0.000 0.782 288 E N -0.999 119.157 120.200 -0.073 0.000 2.204 288 E HA -0.167 4.134 4.350 -0.082 0.000 0.195 288 E C 1.507 178.234 176.600 0.212 0.000 0.990 288 E CA 0.972 57.400 56.400 0.047 0.000 0.821 288 E CB -0.953 28.771 29.700 0.040 0.000 0.750 288 E HN 0.338 nan 8.360 nan 0.000 0.477 289 W N 0.370 121.597 121.300 -0.123 0.000 2.905 289 W HA 0.258 4.869 4.660 -0.082 0.000 0.251 289 W C 1.526 178.185 176.519 0.234 0.000 1.305 289 W CA -0.453 56.844 57.345 -0.080 0.000 1.465 289 W CB -0.467 28.846 29.460 -0.246 0.000 1.122 289 W HN 0.078 nan 8.180 nan 0.000 0.659 290 I N 0.242 120.991 120.570 0.299 0.000 2.179 290 I HA -0.268 3.853 4.170 -0.082 0.000 0.242 290 I C 2.357 178.688 176.117 0.357 0.000 1.088 290 I CA 2.213 63.678 61.300 0.275 0.000 1.357 290 I CB -0.678 37.374 38.000 0.087 0.000 1.051 290 I HN -0.067 nan 8.210 nan 0.000 0.409 291 T N -3.518 111.185 114.554 0.247 0.000 3.044 291 T HA 0.065 4.366 4.350 -0.082 0.000 0.260 291 T C 0.603 175.413 174.700 0.183 0.000 1.019 291 T CA -0.446 61.769 62.100 0.192 0.000 0.921 291 T CB -0.228 68.716 68.868 0.127 0.000 1.053 291 T HN 0.067 nan 8.240 nan 0.000 0.533 292 D N 3.839 124.381 120.400 0.237 0.000 2.472 292 D HA 0.068 4.659 4.640 -0.082 0.000 0.248 292 D C -1.102 175.309 176.300 0.184 0.000 1.174 292 D CA -1.859 52.278 54.000 0.227 0.000 0.883 292 D CB 1.671 42.671 40.800 0.333 0.000 1.149 292 D HN 0.099 nan 8.370 nan 0.000 0.488 293 P HA -0.127 nan 4.420 nan 0.000 0.221 293 P C 0.871 178.159 177.300 -0.020 0.000 1.145 293 P CA 0.777 63.894 63.100 0.030 0.000 0.795 293 P CB 0.093 31.794 31.700 0.002 0.000 0.775 294 A N -1.851 120.952 122.820 -0.028 0.000 2.121 294 A HA -0.105 4.166 4.320 -0.082 0.000 0.218 294 A C 1.362 178.741 177.584 -0.343 0.000 1.154 294 A CA 1.053 52.962 52.037 -0.212 0.000 0.679 294 A CB -1.069 17.740 19.000 -0.319 0.000 0.795 294 A HN 0.211 nan 8.150 nan 0.000 0.458 295 Y N -1.671 118.539 120.300 -0.150 0.000 2.476 295 Y HA 0.051 4.552 4.550 -0.082 0.000 0.261 295 Y C 2.401 177.963 175.900 -0.563 0.000 1.077 295 Y CA 0.376 58.262 58.100 -0.356 0.000 1.240 295 Y CB 0.300 38.638 38.460 -0.202 0.000 1.317 295 Y HN 0.324 nan 8.280 nan 0.000 0.540 296 S N -0.516 115.107 115.700 -0.129 0.000 2.489 296 S HA 0.022 4.443 4.470 -0.082 0.000 0.228 296 S C 0.891 175.345 174.600 -0.244 0.000 0.995 296 S CA 0.668 58.790 58.200 -0.131 0.000 0.934 296 S CB -0.672 62.575 63.200 0.080 0.000 0.771 296 S HN 0.271 nan 8.310 nan 0.000 0.522 297 T N -2.860 111.539 114.554 -0.258 0.000 2.924 297 T HA 0.829 5.130 4.350 -0.082 0.000 0.291 297 T C 1.095 175.647 174.700 -0.246 0.000 1.045 297 T CA -0.408 61.580 62.100 -0.187 0.000 1.015 297 T CB 1.529 70.354 68.868 -0.071 0.000 1.103 297 T HN 0.092 nan 8.240 nan 0.000 0.496 298 A N 0.648 123.367 122.820 -0.167 0.000 1.940 298 A HA -0.157 4.114 4.320 -0.082 0.000 0.219 298 A C 2.188 179.702 177.584 -0.116 0.000 1.176 298 A CA 1.967 53.905 52.037 -0.164 0.000 0.631 298 A CB -1.460 17.491 19.000 -0.082 0.000 0.814 298 A HN 1.072 nan 8.150 nan 0.000 0.446 299 H N 0.406 119.404 119.070 -0.118 0.000 2.319 299 H HA -0.136 4.371 4.556 -0.082 0.000 0.297 299 H C 2.182 177.450 175.328 -0.101 0.000 1.097 299 H CA 2.189 58.191 56.048 -0.077 0.000 1.285 299 H CB -0.387 29.342 29.762 -0.055 0.000 1.368 299 H HN 0.389 nan 8.280 nan 0.000 0.495 300 A N 1.137 124.025 122.820 0.114 0.000 1.968 300 A HA -0.052 4.219 4.320 -0.082 0.000 0.217 300 A C 2.665 180.178 177.584 -0.118 0.000 1.169 300 A CA 0.856 52.912 52.037 0.032 0.000 0.638 300 A CB -0.326 18.641 19.000 -0.055 0.000 0.812 300 A HN 0.421 nan 8.150 nan 0.000 0.446 301 R N -0.945 119.378 120.500 -0.296 0.000 2.115 301 R HA -0.131 4.160 4.340 -0.082 0.000 0.226 301 R C 2.387 178.431 176.300 -0.426 0.000 1.100 301 R CA 1.359 57.133 56.100 -0.544 0.000 0.980 301 R CB -0.214 29.681 30.300 -0.675 0.000 0.875 301 R HN 0.613 nan 8.270 nan 0.000 0.445 302 Q N 1.436 121.074 119.800 -0.271 0.000 2.077 302 Q HA -0.114 4.176 4.340 -0.082 0.000 0.206 302 Q C -0.964 174.939 176.000 -0.162 0.000 0.989 302 Q CA 1.838 57.515 55.803 -0.210 0.000 0.853 302 Q CB -1.025 27.648 28.738 -0.109 0.000 0.907 302 Q HN 0.171 nan 8.270 nan 0.000 0.418 303 P HA -0.063 nan 4.420 nan 0.000 0.226 303 P C -0.515 176.774 177.300 -0.019 0.000 1.153 303 P CA 1.470 64.516 63.100 -0.089 0.000 0.777 303 P CB -0.251 31.369 31.700 -0.134 0.000 0.794 304 H N -3.677 115.232 119.070 -0.268 0.000 2.651 304 H HA 0.402 4.909 4.556 -0.082 0.000 0.241 304 H C 1.226 176.371 175.328 -0.306 0.000 1.225 304 H CA -0.528 55.373 56.048 -0.245 0.000 0.942 304 H CB -0.654 28.940 29.762 -0.279 0.000 1.996 304 H HN -0.062 nan 8.280 nan 0.000 0.600 305 I N 0.086 120.376 120.570 -0.466 0.000 2.493 305 I HA -0.172 3.949 4.170 -0.082 0.000 0.254 305 I C 0.700 176.394 176.117 -0.704 0.000 1.160 305 I CA 0.935 61.792 61.300 -0.739 0.000 1.445 305 I CB 0.016 37.561 38.000 -0.759 0.000 1.086 305 I HN 0.286 nan 8.210 nan 0.000 0.433 306 F N 0.708 120.553 119.950 -0.176 0.000 2.456 306 F HA -0.105 4.373 4.527 -0.082 0.000 0.298 306 F C 2.105 177.883 175.800 -0.036 0.000 1.104 306 F CA 0.600 58.551 58.000 -0.082 0.000 1.435 306 F CB -0.554 38.372 39.000 -0.123 0.000 1.078 306 F HN 0.098 nan 8.300 nan 0.000 0.546 307 D N 0.588 121.033 120.400 0.075 0.000 2.117 307 D HA -0.153 4.438 4.640 -0.082 0.000 0.197 307 D C 2.434 178.785 176.300 0.086 0.000 0.987 307 D CA 1.339 55.396 54.000 0.095 0.000 0.829 307 D CB -0.355 40.514 40.800 0.115 0.000 0.961 307 D HN 0.267 nan 8.370 nan 0.000 0.460 308 I N 0.141 120.653 120.570 -0.096 0.000 2.252 308 I HA -0.237 3.884 4.170 -0.082 0.000 0.245 308 I C 2.083 178.182 176.117 -0.030 0.000 1.102 308 I CA 0.668 61.935 61.300 -0.054 0.000 1.385 308 I CB -0.199 37.606 38.000 -0.326 0.000 1.064 308 I HN -0.141 nan 8.210 nan 0.000 0.414 309 F N 1.147 121.064 119.950 -0.055 0.000 2.171 309 F HA -0.201 4.277 4.527 -0.081 0.000 0.300 309 F C 2.611 178.408 175.800 -0.004 0.000 1.090 309 F CA 1.199 59.156 58.000 -0.073 0.000 1.293 309 F CB -1.142 37.788 39.000 -0.116 0.000 1.013 309 F HN 0.012 nan 8.300 nan 0.000 0.486 310 A N -0.367 122.583 122.820 0.217 0.000 1.902 310 A HA -0.221 4.050 4.320 -0.082 0.000 0.217 310 A C 2.124 179.786 177.584 0.131 0.000 1.181 310 A CA 1.830 53.962 52.037 0.158 0.000 0.623 310 A CB -0.773 18.314 19.000 0.145 0.000 0.818 310 A HN 0.322 nan 8.150 nan 0.000 0.443 311 E N 0.238 120.536 120.200 0.163 0.000 2.077 311 E HA -0.138 4.163 4.350 -0.082 0.000 0.193 311 E C 1.664 178.310 176.600 0.077 0.000 0.989 311 E CA 1.456 57.944 56.400 0.146 0.000 0.800 311 E CB -0.381 29.492 29.700 0.288 0.000 0.746 311 E HN 0.647 nan 8.360 nan 0.000 0.452 312 I N 0.405 121.013 120.570 0.062 0.000 2.315 312 I HA -0.204 3.917 4.170 -0.082 0.000 0.248 312 I C 2.420 178.566 176.117 0.048 0.000 1.117 312 I CA 1.271 62.566 61.300 -0.008 0.000 1.404 312 I CB -0.255 37.598 38.000 -0.245 0.000 1.071 312 I HN 0.183 nan 8.210 nan 0.000 0.419 313 E N 1.171 121.398 120.200 0.045 0.000 2.204 313 E HA -0.231 4.070 4.350 -0.082 0.000 0.195 313 E C 2.013 178.626 176.600 0.021 0.000 0.990 313 E CA 0.966 57.382 56.400 0.027 0.000 0.821 313 E CB 0.138 29.854 29.700 0.027 0.000 0.750 313 E HN 0.398 nan 8.360 nan 0.000 0.477 314 K N -0.490 119.940 120.400 0.049 0.000 2.147 314 K HA -0.210 4.061 4.320 -0.082 0.000 0.205 314 K C 1.991 178.622 176.600 0.052 0.000 1.049 314 K CA 1.435 57.749 56.287 0.045 0.000 0.936 314 K CB -0.246 32.281 32.500 0.045 0.000 0.722 314 K HN 0.249 nan 8.250 nan 0.000 0.446 315 Y N 1.919 122.204 120.300 -0.025 0.000 2.153 315 Y HA -0.207 4.294 4.550 -0.082 0.000 0.289 315 Y C 2.504 178.402 175.900 -0.004 0.000 1.127 315 Y CA 1.981 60.064 58.100 -0.029 0.000 1.131 315 Y CB -0.795 37.646 38.460 -0.032 0.000 0.995 315 Y HN 0.106 nan 8.280 nan 0.000 0.505 316 T N -1.151 113.225 114.554 -0.296 0.000 2.833 316 T HA -0.165 4.136 4.350 -0.082 0.000 0.269 316 T C 1.880 176.422 174.700 -0.263 0.000 1.054 316 T CA 1.603 63.475 62.100 -0.380 0.000 1.135 316 T CB -1.537 67.293 68.868 -0.063 0.000 0.869 316 T HN 0.358 nan 8.240 nan 0.000 0.466 317 V N 1.369 121.197 119.914 -0.142 0.000 2.867 317 V HA -0.072 3.999 4.120 -0.082 0.000 0.260 317 V C 2.545 178.605 176.094 -0.056 0.000 1.099 317 V CA 1.711 63.986 62.300 -0.041 0.000 1.122 317 V CB -2.014 29.845 31.823 0.060 0.000 0.708 317 V HN 0.743 nan 8.190 nan 0.000 0.490 318 T N -0.633 113.832 114.554 -0.148 0.000 3.100 318 T HA 0.363 4.664 4.350 -0.082 0.000 0.253 318 T C 0.560 175.181 174.700 -0.132 0.000 1.118 318 T CA 0.604 62.634 62.100 -0.117 0.000 1.058 318 T CB -0.681 68.118 68.868 -0.115 0.000 0.953 318 T HN 0.806 nan 8.240 nan 0.000 0.515 319 I N -2.059 118.400 120.570 -0.185 0.000 2.969 319 I HA 0.676 4.796 4.170 -0.082 0.000 0.307 319 I C -1.089 174.986 176.117 -0.069 0.000 1.149 319 I CA -1.597 59.627 61.300 -0.127 0.000 1.008 319 I CB 1.715 39.609 38.000 -0.175 0.000 1.232 319 I HN -0.199 nan 8.210 nan 0.000 0.435 320 D N 2.489 122.886 120.400 -0.005 0.000 2.399 320 D HA 0.068 4.659 4.640 -0.082 0.000 0.241 320 D C 1.332 177.671 176.300 0.065 0.000 1.133 320 D CA -0.110 53.919 54.000 0.049 0.000 0.890 320 D CB 1.243 42.099 40.800 0.093 0.000 1.201 320 D HN 0.730 nan 8.370 nan 0.000 0.432 321 K N 2.211 122.647 120.400 0.060 0.000 2.113 321 K HA -0.298 3.973 4.320 -0.082 0.000 0.208 321 K C 1.337 177.936 176.600 -0.001 0.000 1.047 321 K CA 1.530 57.823 56.287 0.011 0.000 0.928 321 K CB -0.442 32.030 32.500 -0.048 0.000 0.716 321 K HN 0.550 nan 8.250 nan 0.000 0.446 322 H N 1.050 120.162 119.070 0.070 0.000 2.389 322 H HA -0.012 4.495 4.556 -0.082 0.000 0.299 322 H C 1.781 177.166 175.328 0.094 0.000 1.081 322 H CA 1.843 57.937 56.048 0.077 0.000 1.345 322 H CB 0.029 29.826 29.762 0.058 0.000 1.393 322 H HN 0.466 nan 8.280 nan 0.000 0.520 323 E N 0.190 120.514 120.200 0.208 0.000 2.107 323 E HA -0.058 4.243 4.350 -0.082 0.000 0.191 323 E C 2.415 179.147 176.600 0.220 0.000 0.982 323 E CA 0.592 57.098 56.400 0.176 0.000 0.809 323 E CB -0.026 29.746 29.700 0.119 0.000 0.756 323 E HN 0.480 nan 8.360 nan 0.000 0.459 324 A N 1.041 123.971 122.820 0.184 0.000 1.883 324 A HA -0.182 4.089 4.320 -0.082 0.000 0.217 324 A C 2.495 180.283 177.584 0.341 0.000 1.186 324 A CA 1.396 53.598 52.037 0.274 0.000 0.624 324 A CB -0.766 18.320 19.000 0.143 0.000 0.822 324 A HN 0.131 nan 8.150 nan 0.000 0.444 325 V N -0.334 119.713 119.914 0.221 0.000 2.358 325 V HA -0.193 3.878 4.120 -0.082 0.000 0.246 325 V C 3.044 179.249 176.094 0.186 0.000 1.047 325 V CA 1.782 64.191 62.300 0.181 0.000 1.035 325 V CB -1.142 30.744 31.823 0.105 0.000 0.658 325 V HN 0.626 nan 8.190 nan 0.000 0.452 326 A N -0.945 121.993 122.820 0.197 0.000 1.940 326 A HA -0.280 3.991 4.320 -0.082 0.000 0.219 326 A C 2.138 179.856 177.584 0.223 0.000 1.176 326 A CA 2.257 54.400 52.037 0.177 0.000 0.631 326 A CB -0.678 18.422 19.000 0.166 0.000 0.814 326 A HN 0.700 nan 8.150 nan 0.000 0.446 327 Y N 0.120 120.531 120.300 0.185 0.000 2.153 327 Y HA -0.036 4.465 4.550 -0.082 0.000 0.289 327 Y C 1.984 178.072 175.900 0.313 0.000 1.119 327 Y CA 1.688 59.931 58.100 0.239 0.000 1.116 327 Y CB -0.305 38.325 38.460 0.284 0.000 1.004 327 Y HN 0.163 nan 8.280 nan 0.000 0.501 328 L N -0.252 121.133 121.223 0.271 0.000 2.079 328 L HA -0.253 4.038 4.340 -0.082 0.000 0.210 328 L C 2.282 179.218 176.870 0.110 0.000 1.081 328 L CA 1.876 56.804 54.840 0.147 0.000 0.752 328 L CB -0.905 41.290 42.059 0.226 0.000 0.896 328 L HN 0.280 nan 8.230 nan 0.000 0.433 329 T N -0.979 113.621 114.554 0.078 0.000 2.881 329 T HA -0.201 4.100 4.350 -0.082 0.000 0.270 329 T C 1.836 176.521 174.700 -0.024 0.000 1.068 329 T CA 1.028 63.142 62.100 0.025 0.000 1.131 329 T CB -0.134 68.753 68.868 0.031 0.000 0.871 329 T HN 0.426 nan 8.240 nan 0.000 0.479 330 Q N -0.138 119.614 119.800 -0.079 0.000 2.226 330 Q HA -0.018 4.273 4.340 -0.082 0.000 0.204 330 Q C 0.944 176.702 176.000 -0.403 0.000 0.975 330 Q CA 1.002 56.644 55.803 -0.269 0.000 0.866 330 Q CB -0.198 28.296 28.738 -0.407 0.000 0.915 330 Q HN 0.558 nan 8.270 nan 0.000 0.440 331 F N 0.350 120.183 119.950 -0.195 0.000 2.664 331 F HA 0.083 4.560 4.527 -0.082 0.000 0.301 331 F C 0.302 176.032 175.800 -0.117 0.000 1.126 331 F CA 0.003 57.899 58.000 -0.172 0.000 1.373 331 F CB 0.263 39.126 39.000 -0.227 0.000 1.042 331 F HN -0.041 nan 8.300 nan 0.000 0.535 332 D N 0.719 121.126 120.400 0.012 0.000 3.059 332 D HA -0.247 4.344 4.640 -0.082 0.000 0.220 332 D C 0.069 176.368 176.300 -0.002 0.000 1.169 332 D CA 0.496 54.497 54.000 0.002 0.000 0.902 332 D CB -1.230 39.574 40.800 0.007 0.000 1.116 332 D HN 0.267 nan 8.370 nan 0.000 0.417 333 I N 0.795 121.352 120.570 -0.022 0.000 2.471 333 I HA 0.210 4.331 4.170 -0.082 0.000 0.286 333 I C -1.818 174.215 176.117 -0.139 0.000 1.079 333 I CA -1.621 59.599 61.300 -0.133 0.000 1.398 333 I CB 0.911 38.745 38.000 -0.276 0.000 1.403 333 I HN -0.141 nan 8.210 nan 0.000 0.530 334 P HA 0.138 nan 4.420 nan 0.000 0.276 334 P C -1.038 176.221 177.300 -0.067 0.000 1.264 334 P CA -0.269 62.803 63.100 -0.046 0.000 0.769 334 P CB 0.344 32.056 31.700 0.021 0.000 0.840 335 C N 1.652 120.945 119.300 -0.013 0.000 3.311 335 C HA 0.962 5.373 4.460 -0.082 0.000 0.325 335 C C -1.085 173.952 174.990 0.079 0.000 1.352 335 C CA -0.990 58.055 59.018 0.045 0.000 1.308 335 C CB 1.284 29.016 27.740 -0.014 0.000 1.619 335 C HN 0.667 nan 8.230 nan 0.000 0.469 336 A N 0.837 123.725 122.820 0.113 0.000 2.610 336 A HA 1.008 5.279 4.320 -0.082 0.000 0.291 336 A C -3.386 174.241 177.584 0.071 0.000 1.086 336 A CA -1.095 50.987 52.037 0.074 0.000 0.677 336 A CB 0.927 19.961 19.000 0.056 0.000 1.278 336 A HN 0.706 nan 8.150 nan 0.000 0.414 337 P HA 0.332 nan 4.420 nan 0.000 0.275 337 P C -0.364 176.947 177.300 0.018 0.000 1.228 337 P CA -0.229 62.853 63.100 -0.031 0.000 0.786 337 P CB 0.700 32.261 31.700 -0.230 0.000 0.927 338 V N 4.222 124.173 119.914 0.062 0.000 2.377 338 V HA -0.021 4.050 4.120 -0.082 0.000 0.254 338 V C 0.668 176.789 176.094 0.045 0.000 1.060 338 V CA 0.349 62.687 62.300 0.063 0.000 1.068 338 V CB -1.306 30.578 31.823 0.101 0.000 1.113 338 V HN 0.352 nan 8.190 nan 0.000 0.484 339 L N 5.132 126.371 121.223 0.027 0.000 2.331 339 L HA 0.310 4.601 4.340 -0.082 0.000 0.278 339 L C 1.012 177.909 176.870 0.045 0.000 1.106 339 L CA 0.152 55.016 54.840 0.040 0.000 0.824 339 L CB 1.281 43.364 42.059 0.040 0.000 1.142 339 L HN 0.759 nan 8.230 nan 0.000 0.443 340 S N 3.180 118.916 115.700 0.060 0.000 2.614 340 S HA 0.202 4.623 4.470 -0.082 0.000 0.265 340 S C 1.134 175.758 174.600 0.041 0.000 1.303 340 S CA -0.799 57.432 58.200 0.050 0.000 1.000 340 S CB 1.108 64.344 63.200 0.061 0.000 0.935 340 S HN 0.556 nan 8.310 nan 0.000 0.551 341 M N 0.918 120.536 119.600 0.030 0.000 2.279 341 M HA 0.004 4.435 4.480 -0.082 0.000 0.264 341 M C 1.966 178.284 176.300 0.030 0.000 1.062 341 M CA 1.471 56.786 55.300 0.025 0.000 1.099 341 M CB -1.662 30.948 32.600 0.017 0.000 1.394 341 M HN 0.907 nan 8.290 nan 0.000 0.426 342 K N 0.780 121.201 120.400 0.034 0.000 2.025 342 K HA -0.153 4.118 4.320 -0.082 0.000 0.207 342 K C 1.788 178.412 176.600 0.039 0.000 1.049 342 K CA 1.419 57.726 56.287 0.034 0.000 0.933 342 K CB 0.085 32.605 32.500 0.034 0.000 0.714 342 K HN 0.345 nan 8.250 nan 0.000 0.438 343 E N 0.470 120.702 120.200 0.053 0.000 2.077 343 E HA -0.191 4.109 4.350 -0.082 0.000 0.193 343 E C 2.056 178.688 176.600 0.054 0.000 0.989 343 E CA 1.445 57.884 56.400 0.067 0.000 0.800 343 E CB -0.097 29.668 29.700 0.109 0.000 0.746 343 E HN 0.356 nan 8.360 nan 0.000 0.452 344 I N 1.170 121.767 120.570 0.046 0.000 2.252 344 I HA -0.256 3.865 4.170 -0.082 0.000 0.245 344 I C 2.631 178.763 176.117 0.025 0.000 1.102 344 I CA 1.188 62.509 61.300 0.035 0.000 1.385 344 I CB -0.307 37.710 38.000 0.028 0.000 1.064 344 I HN 0.125 nan 8.210 nan 0.000 0.414 345 S N 0.940 116.655 115.700 0.026 0.000 2.419 345 S HA -0.096 4.325 4.470 -0.082 0.000 0.233 345 S C 1.694 176.303 174.600 0.015 0.000 1.016 345 S CA 1.007 59.219 58.200 0.021 0.000 0.974 345 S CB -0.456 62.759 63.200 0.025 0.000 0.786 345 S HN 0.486 nan 8.310 nan 0.000 0.492 346 L N 0.754 121.988 121.223 0.017 0.000 2.766 346 L HA 0.337 4.628 4.340 -0.082 0.000 0.242 346 L C 0.404 177.279 176.870 0.009 0.000 1.136 346 L CA -0.216 54.631 54.840 0.011 0.000 0.933 346 L CB 0.023 42.089 42.059 0.012 0.000 1.241 346 L HN 0.208 nan 8.230 nan 0.000 0.522 347 D N 2.487 122.896 120.400 0.015 0.000 2.363 347 D HA 0.025 4.616 4.640 -0.082 0.000 0.263 347 D C -1.489 174.814 176.300 0.006 0.000 1.258 347 D CA -1.375 52.635 54.000 0.018 0.000 0.907 347 D CB 1.663 42.480 40.800 0.030 0.000 1.107 347 D HN -0.016 nan 8.370 nan 0.000 0.495 348 P HA -0.116 nan 4.420 nan 0.000 0.218 348 P C 1.457 178.753 177.300 -0.007 0.000 1.149 348 P CA 0.544 63.641 63.100 -0.006 0.000 0.817 348 P CB 0.252 31.948 31.700 -0.007 0.000 0.785 349 S N -0.641 115.059 115.700 -0.000 0.000 2.382 349 S HA -0.083 4.338 4.470 -0.082 0.000 0.228 349 S C 1.830 176.425 174.600 -0.008 0.000 1.027 349 S CA 0.905 59.103 58.200 -0.002 0.000 0.991 349 S CB -0.913 62.292 63.200 0.008 0.000 0.823 349 S HN 0.031 nan 8.310 nan 0.000 0.469 350 L N 0.680 121.900 121.223 -0.005 0.000 2.217 350 L HA 0.023 4.314 4.340 -0.082 0.000 0.211 350 L C 2.793 179.647 176.870 -0.026 0.000 1.107 350 L CA 0.531 55.363 54.840 -0.013 0.000 0.783 350 L CB -0.355 41.702 42.059 -0.004 0.000 0.919 350 L HN 0.171 nan 8.230 nan 0.000 0.442 351 R N 0.073 120.557 120.500 -0.027 0.000 2.066 351 R HA -0.164 4.127 4.340 -0.082 0.000 0.232 351 R C 2.074 178.348 176.300 -0.045 0.000 1.131 351 R CA 1.200 57.277 56.100 -0.039 0.000 0.955 351 R CB -0.745 29.534 30.300 -0.034 0.000 0.851 351 R HN 0.443 nan 8.270 nan 0.000 0.432 352 Q N 0.949 120.728 119.800 -0.034 0.000 2.124 352 Q HA -0.115 4.176 4.340 -0.082 0.000 0.202 352 Q C 1.516 177.491 176.000 -0.042 0.000 0.977 352 Q CA 2.138 57.920 55.803 -0.036 0.000 0.850 352 Q CB 0.048 28.771 28.738 -0.025 0.000 0.901 352 Q HN 0.374 nan 8.270 nan 0.000 0.429 353 S N -1.679 113.997 115.700 -0.039 0.000 2.603 353 S HA 0.171 4.592 4.470 -0.082 0.000 0.220 353 S C 1.275 175.839 174.600 -0.060 0.000 0.967 353 S CA 0.457 58.630 58.200 -0.044 0.000 0.920 353 S CB 0.325 63.505 63.200 -0.034 0.000 0.773 353 S HN 0.656 nan 8.310 nan 0.000 0.529 354 G N 0.711 109.469 108.800 -0.071 0.000 2.143 354 G HA2 -0.301 3.610 3.960 -0.082 0.000 0.248 354 G HA3 -0.301 3.610 3.960 -0.082 0.000 0.248 354 G C 0.818 175.662 174.900 -0.094 0.000 0.991 354 G CA 0.474 45.514 45.100 -0.099 0.000 0.689 354 G HN 0.580 nan 8.290 nan 0.000 0.522 355 S N -1.518 114.144 115.700 -0.062 0.000 2.395 355 S HA 0.254 4.675 4.470 -0.082 0.000 0.225 355 S C 1.025 175.602 174.600 -0.038 0.000 1.027 355 S CA 1.117 59.293 58.200 -0.041 0.000 0.965 355 S CB 0.490 63.676 63.200 -0.022 0.000 0.812 355 S HN 0.561 nan 8.310 nan 0.000 0.482 356 V N 2.329 122.216 119.914 -0.045 0.000 2.448 356 V HA 0.512 4.583 4.120 -0.082 0.000 0.295 356 V C -0.776 175.272 176.094 -0.076 0.000 1.025 356 V CA -0.547 61.728 62.300 -0.043 0.000 0.859 356 V CB 1.781 33.591 31.823 -0.022 0.000 0.988 356 V HN 0.028 nan 8.190 nan 0.000 0.431 357 V N 3.890 123.741 119.914 -0.104 0.000 2.531 357 V HA 0.408 4.478 4.120 -0.082 0.000 0.301 357 V C -0.088 175.900 176.094 -0.177 0.000 1.034 357 V CA -0.748 61.462 62.300 -0.150 0.000 0.865 357 V CB 1.869 33.568 31.823 -0.208 0.000 0.995 357 V HN 0.936 nan 8.190 nan 0.000 0.424 358 E N 3.172 123.278 120.200 -0.157 0.000 2.289 358 E HA 0.540 4.841 4.350 -0.082 0.000 0.278 358 E C -1.316 175.146 176.600 -0.230 0.000 1.032 358 E CA -0.205 56.090 56.400 -0.175 0.000 0.854 358 E CB 1.378 31.018 29.700 -0.100 0.000 1.046 358 E HN 0.517 nan 8.360 nan 0.000 0.409 359 V N 3.790 123.488 119.914 -0.360 0.000 2.789 359 V HA 0.210 4.281 4.120 -0.082 0.000 0.311 359 V C -0.578 175.418 176.094 -0.162 0.000 1.073 359 V CA -0.949 61.144 62.300 -0.345 0.000 0.921 359 V CB 1.926 33.371 31.823 -0.629 0.000 1.009 359 V HN 0.696 nan 8.190 nan 0.000 0.426 360 E N 2.623 122.814 120.200 -0.015 0.000 2.194 360 E HA 0.481 4.782 4.350 -0.082 0.000 0.284 360 E C -0.615 176.087 176.600 0.170 0.000 1.035 360 E CA -0.152 56.295 56.400 0.078 0.000 0.836 360 E CB 1.253 30.982 29.700 0.049 0.000 1.070 360 E HN 0.619 nan 8.360 nan 0.000 0.401 361 Q N 4.845 124.781 119.800 0.227 0.000 2.340 361 Q HA 0.472 4.763 4.340 -0.082 0.000 0.268 361 Q C -2.566 173.512 176.000 0.131 0.000 1.031 361 Q CA -2.611 53.328 55.803 0.228 0.000 0.804 361 Q CB 1.659 30.562 28.738 0.276 0.000 1.286 361 Q HN 0.288 nan 8.270 nan 0.000 0.448 362 P HA 0.032 nan 4.420 nan 0.000 0.262 362 P C -0.152 177.180 177.300 0.052 0.000 1.182 362 P CA 0.535 63.675 63.100 0.067 0.000 0.761 362 P CB 0.378 32.112 31.700 0.056 0.000 0.795 363 L N -0.454 120.794 121.223 0.042 0.000 4.029 363 L HA -0.326 3.965 4.340 -0.082 0.000 0.394 363 L C 1.800 178.691 176.870 0.034 0.000 0.733 363 L CA 1.622 56.480 54.840 0.030 0.000 2.638 363 L CB -1.165 40.905 42.059 0.019 0.000 1.037 363 L HN 0.429 nan 8.230 nan 0.000 0.655 364 R N 0.692 121.221 120.500 0.048 0.000 2.121 364 R HA 0.382 4.673 4.340 -0.082 0.000 0.206 364 R C 1.265 177.609 176.300 0.073 0.000 1.094 364 R CA 1.299 57.431 56.100 0.054 0.000 1.055 364 R CB 0.603 30.933 30.300 0.050 0.000 0.964 364 R HN 0.473 nan 8.270 nan 0.000 0.473 365 G N 1.115 109.969 108.800 0.090 0.000 2.481 365 G HA2 -0.262 3.649 3.960 -0.082 0.000 0.230 365 G HA3 -0.262 3.649 3.960 -0.082 0.000 0.230 365 G C -1.294 173.691 174.900 0.141 0.000 1.210 365 G CA -0.130 45.024 45.100 0.091 0.000 0.936 365 G HN 0.297 nan 8.290 nan 0.000 0.583 366 K N 0.618 121.088 120.400 0.116 0.000 2.270 366 K HA 0.585 4.856 4.320 -0.082 0.000 0.276 366 K C -0.163 176.567 176.600 0.216 0.000 1.023 366 K CA 0.142 56.498 56.287 0.114 0.000 0.955 366 K CB 0.832 33.361 32.500 0.049 0.000 0.975 366 K HN 0.717 nan 8.250 nan 0.000 0.471 367 Y N -0.623 119.697 120.300 0.033 0.000 2.609 367 Y HA 0.581 5.080 4.550 -0.085 0.000 0.342 367 Y C -1.245 174.673 175.900 0.030 0.000 1.058 367 Y CA -1.588 56.533 58.100 0.035 0.000 1.055 367 Y CB 0.982 39.471 38.460 0.049 0.000 1.292 367 Y HN 0.206 nan 8.280 nan 0.000 0.476 368 L N 2.440 123.716 121.223 0.089 0.000 2.307 368 L HA 0.613 4.904 4.340 -0.082 0.000 0.282 368 L C 0.049 176.955 176.870 0.060 0.000 1.051 368 L CA -0.545 54.286 54.840 -0.016 0.000 0.804 368 L CB 1.751 43.826 42.059 0.027 0.000 1.197 368 L HN 0.896 nan 8.230 nan 0.000 0.431 369 T N 1.510 116.039 114.554 -0.042 0.000 2.916 369 T HA 0.519 4.820 4.350 -0.082 0.000 0.292 369 T C -0.667 174.059 174.700 0.044 0.000 1.064 369 T CA -0.417 61.726 62.100 0.071 0.000 1.011 369 T CB 1.881 70.830 68.868 0.135 0.000 1.152 369 T HN 0.179 nan 8.240 nan 0.000 0.510 370 V N 3.214 123.188 119.914 0.100 0.000 2.508 370 V HA 0.499 4.570 4.120 -0.082 0.000 0.281 370 V C 1.364 177.523 176.094 0.108 0.000 1.041 370 V CA 0.107 62.458 62.300 0.085 0.000 1.016 370 V CB 0.738 32.618 31.823 0.095 0.000 0.984 370 V HN 1.019 nan 8.190 nan 0.000 0.478 371 G N 2.591 111.377 108.800 -0.023 0.000 2.508 371 G HA2 0.192 4.103 3.960 -0.082 0.000 0.278 371 G HA3 0.192 4.103 3.960 -0.082 0.000 0.278 371 G C 0.031 174.875 174.900 -0.093 0.000 1.389 371 G CA -0.379 44.592 45.100 -0.214 0.000 1.050 371 G HN 0.819 nan 8.290 nan 0.000 0.522 372 C N 2.027 121.178 119.300 -0.249 0.000 2.619 372 C HA 0.338 4.749 4.460 -0.082 0.000 0.389 372 C C -0.085 174.971 174.990 0.109 0.000 1.314 372 C CA -1.381 57.686 59.018 0.082 0.000 1.678 372 C CB 0.194 27.980 27.740 0.078 0.000 2.398 372 C HN 0.511 nan 8.230 nan 0.000 0.582 373 P HA -0.081 nan 4.420 nan 0.000 0.216 373 P C 0.547 177.860 177.300 0.023 0.000 1.153 373 P CA 1.381 64.526 63.100 0.075 0.000 0.848 373 P CB -0.171 31.578 31.700 0.083 0.000 0.787 374 M N -1.021 118.595 119.600 0.027 0.000 2.314 374 M HA 0.428 4.859 4.480 -0.082 0.000 0.342 374 M C -0.414 175.735 176.300 -0.253 0.000 1.171 374 M CA -0.308 54.907 55.300 -0.143 0.000 1.098 374 M CB 0.946 33.409 32.600 -0.229 0.000 1.559 374 M HN -0.334 nan 8.290 nan 0.000 0.459 375 K N 3.338 123.551 120.400 -0.311 0.000 2.182 375 K HA 0.647 4.918 4.320 -0.082 0.000 0.262 375 K C -1.425 174.958 176.600 -0.361 0.000 0.957 375 K CA -0.169 55.984 56.287 -0.223 0.000 0.842 375 K CB 1.185 33.617 32.500 -0.114 0.000 1.099 375 K HN 0.692 nan 8.250 nan 0.000 0.438 376 F N 0.176 120.118 119.950 -0.014 0.000 2.482 376 F HA 0.131 4.609 4.527 -0.081 0.000 0.331 376 F C 1.595 177.399 175.800 0.008 0.000 1.115 376 F CA -0.679 57.335 58.000 0.022 0.000 0.955 376 F CB 1.863 40.931 39.000 0.114 0.000 1.136 376 F HN 0.557 nan 8.300 nan 0.000 0.452 377 S N 1.071 116.872 115.700 0.169 0.000 2.489 377 S HA 0.031 4.452 4.470 -0.082 0.000 0.228 377 S C 1.356 176.023 174.600 0.111 0.000 0.995 377 S CA 0.654 58.912 58.200 0.097 0.000 0.934 377 S CB -0.125 63.109 63.200 0.057 0.000 0.771 377 S HN 0.664 nan 8.310 nan 0.000 0.522 378 A N 0.098 123.018 122.820 0.166 0.000 2.430 378 A HA 0.657 4.928 4.320 -0.082 0.000 0.243 378 A C -0.015 177.690 177.584 0.201 0.000 1.254 378 A CA -0.605 51.514 52.037 0.135 0.000 0.914 378 A CB -0.106 18.951 19.000 0.095 0.000 0.998 378 A HN 0.678 nan 8.150 nan 0.000 0.515 379 F N -0.693 119.267 119.950 0.018 0.000 2.622 379 F HA 0.457 4.933 4.527 -0.084 0.000 0.318 379 F C -1.471 174.341 175.800 0.020 0.000 1.135 379 F CA -0.356 57.615 58.000 -0.050 0.000 1.015 379 F CB 1.272 40.126 39.000 -0.242 0.000 1.275 379 F HN -0.191 nan 8.300 nan 0.000 0.457 380 T N 6.901 121.121 114.554 -0.557 0.000 2.833 380 T HA 0.379 4.679 4.350 -0.082 0.000 0.297 380 T C -2.617 171.638 174.700 -0.742 0.000 1.015 380 T CA -1.181 60.587 62.100 -0.553 0.000 0.963 380 T CB 1.252 69.991 68.868 -0.214 0.000 0.955 380 T HN 0.325 nan 8.240 nan 0.000 0.449 381 P HA 0.259 nan 4.420 nan 0.000 0.269 381 P C -0.749 176.385 177.300 -0.277 0.000 1.215 381 P CA -0.236 62.597 63.100 -0.445 0.000 0.780 381 P CB 0.624 32.134 31.700 -0.317 0.000 0.898 382 D N 1.800 122.107 120.400 -0.156 0.000 2.454 382 D HA 0.307 4.898 4.640 -0.082 0.000 0.247 382 D C -0.547 175.664 176.300 -0.149 0.000 1.129 382 D CA -0.425 53.498 54.000 -0.128 0.000 0.877 382 D CB -0.068 40.714 40.800 -0.029 0.000 1.082 382 D HN 0.169 nan 8.370 nan 0.000 0.537 383 I N 3.604 124.013 120.570 -0.267 0.000 2.371 383 I HA 0.232 4.353 4.170 -0.082 0.000 0.290 383 I C 0.876 176.956 176.117 -0.062 0.000 1.028 383 I CA -0.262 60.874 61.300 -0.274 0.000 1.345 383 I CB 0.849 38.538 38.000 -0.518 0.000 1.407 383 I HN 0.086 nan 8.210 nan 0.000 0.501 384 K N 4.038 124.489 120.400 0.084 0.000 2.331 384 K HA 0.755 5.026 4.320 -0.082 0.000 0.238 384 K C -0.339 176.363 176.600 0.170 0.000 1.058 384 K CA -0.896 55.452 56.287 0.102 0.000 0.871 384 K CB 1.572 34.139 32.500 0.113 0.000 1.292 384 K HN 0.620 nan 8.250 nan 0.000 0.470 385 A N 0.620 123.546 122.820 0.176 0.000 2.429 385 A HA 0.423 4.694 4.320 -0.082 0.000 0.242 385 A C -0.172 177.551 177.584 0.231 0.000 1.088 385 A CA 0.132 52.319 52.037 0.250 0.000 0.784 385 A CB -0.049 19.077 19.000 0.209 0.000 1.038 385 A HN 0.677 nan 8.150 nan 0.000 0.501 386 A N 1.925 124.888 122.820 0.238 0.000 2.316 386 A HA 0.659 4.930 4.320 -0.082 0.000 0.284 386 A C -2.265 175.480 177.584 0.267 0.000 1.115 386 A CA -1.603 50.546 52.037 0.187 0.000 0.812 386 A CB -0.099 18.966 19.000 0.108 0.000 1.064 386 A HN 0.675 nan 8.150 nan 0.000 0.489 387 P HA 0.263 nan 4.420 nan 0.000 0.275 387 P C -0.510 176.936 177.300 0.243 0.000 1.227 387 P CA -0.022 63.265 63.100 0.312 0.000 0.781 387 P CB 0.570 32.484 31.700 0.356 0.000 0.906 388 L N 2.419 123.712 121.223 0.116 0.000 2.464 388 L HA 0.205 4.496 4.340 -0.082 0.000 0.264 388 L C 1.322 178.184 176.870 -0.012 0.000 1.199 388 L CA -0.789 54.059 54.840 0.013 0.000 0.818 388 L CB 0.040 42.092 42.059 -0.013 0.000 1.102 388 L HN 0.319 nan 8.230 nan 0.000 0.473 389 L N 2.368 123.544 121.223 -0.079 0.000 2.534 389 L HA 0.060 4.351 4.340 -0.082 0.000 0.271 389 L C 1.102 177.952 176.870 -0.034 0.000 1.178 389 L CA 0.899 55.694 54.840 -0.074 0.000 0.907 389 L CB 0.208 42.206 42.059 -0.103 0.000 1.164 389 L HN 0.983 nan 8.230 nan 0.000 0.482 390 G N 3.205 112.001 108.800 -0.005 0.000 2.168 390 G HA2 -0.350 3.561 3.960 -0.082 0.000 0.257 390 G HA3 -0.350 3.561 3.960 -0.082 0.000 0.257 390 G C 0.866 175.745 174.900 -0.034 0.000 0.997 390 G CA 0.742 45.840 45.100 -0.005 0.000 0.708 390 G HN 0.873 nan 8.290 nan 0.000 0.520 391 E N -0.479 119.679 120.200 -0.070 0.000 2.160 391 E HA -0.171 4.130 4.350 -0.082 0.000 0.195 391 E C 1.577 177.923 176.600 -0.423 0.000 0.991 391 E CA 1.249 57.492 56.400 -0.263 0.000 0.810 391 E CB -0.104 29.376 29.700 -0.366 0.000 0.742 391 E HN 0.775 nan 8.360 nan 0.000 0.466 392 H N -1.206 117.868 119.070 0.008 0.000 2.672 392 H HA 0.166 4.729 4.556 0.013 0.000 0.277 392 H C 1.407 176.734 175.328 -0.003 0.000 1.074 392 H CA 0.464 56.516 56.048 0.006 0.000 1.173 392 H CB 0.741 30.508 29.762 0.007 0.000 1.558 392 H HN 0.109 nan 8.280 nan 0.000 0.539 393 T N 1.275 115.863 114.554 0.057 0.000 2.635 393 T HA -0.214 4.087 4.350 -0.082 0.000 0.267 393 T C 2.432 177.142 174.700 0.017 0.000 1.040 393 T CA 1.661 63.775 62.100 0.025 0.000 1.156 393 T CB -0.194 68.672 68.868 -0.003 0.000 0.863 393 T HN 0.480 nan 8.240 nan 0.000 0.430 394 A N 1.601 124.427 122.820 0.010 0.000 1.865 394 A HA 0.099 4.370 4.320 -0.082 0.000 0.217 394 A C 2.712 180.320 177.584 0.040 0.000 1.191 394 A CA 2.114 54.160 52.037 0.014 0.000 0.623 394 A CB -1.323 17.681 19.000 0.007 0.000 0.826 394 A HN 0.536 nan 8.150 nan 0.000 0.444 395 A N -0.648 122.203 122.820 0.052 0.000 1.883 395 A HA -0.064 4.207 4.320 -0.082 0.000 0.217 395 A C 2.253 179.879 177.584 0.070 0.000 1.186 395 A CA 2.021 54.099 52.037 0.068 0.000 0.624 395 A CB -1.056 18.003 19.000 0.099 0.000 0.822 395 A HN 0.455 nan 8.150 nan 0.000 0.444 396 V N 0.024 119.980 119.914 0.070 0.000 2.343 396 V HA -0.245 3.826 4.120 -0.082 0.000 0.247 396 V C 2.547 178.688 176.094 0.078 0.000 1.051 396 V CA 1.936 64.270 62.300 0.057 0.000 1.036 396 V CB -0.730 31.114 31.823 0.036 0.000 0.654 396 V HN 0.566 nan 8.190 nan 0.000 0.451 397 L N -0.727 120.541 121.223 0.075 0.000 2.093 397 L HA -0.203 4.088 4.340 -0.082 0.000 0.208 397 L C 2.655 179.669 176.870 0.240 0.000 1.085 397 L CA 1.439 56.365 54.840 0.143 0.000 0.755 397 L CB -0.620 41.431 42.059 -0.013 0.000 0.904 397 L HN 0.350 nan 8.230 nan 0.000 0.435 398 Q N 0.146 120.029 119.800 0.139 0.000 2.096 398 Q HA -0.253 4.038 4.340 -0.082 0.000 0.204 398 Q C 2.068 178.120 176.000 0.087 0.000 0.982 398 Q CA 1.763 57.632 55.803 0.110 0.000 0.850 398 Q CB -0.095 28.686 28.738 0.071 0.000 0.901 398 Q HN 0.533 nan 8.270 nan 0.000 0.422 399 E N 0.363 120.610 120.200 0.078 0.000 2.204 399 E HA -0.128 4.173 4.350 -0.082 0.000 0.194 399 E C 1.574 178.205 176.600 0.051 0.000 0.989 399 E CA 0.663 57.095 56.400 0.053 0.000 0.824 399 E CB 0.036 29.761 29.700 0.043 0.000 0.756 399 E HN 0.326 nan 8.360 nan 0.000 0.477 400 L N -0.562 120.719 121.223 0.096 0.000 2.599 400 L HA 0.134 4.425 4.340 -0.082 0.000 0.230 400 L C 1.313 178.145 176.870 -0.063 0.000 1.141 400 L CA 0.414 55.295 54.840 0.069 0.000 0.877 400 L CB -0.060 42.123 42.059 0.205 0.000 1.009 400 L HN 0.314 nan 8.230 nan 0.000 0.447 401 G N -1.401 107.379 108.800 -0.034 0.000 2.141 401 G HA2 -0.290 3.621 3.960 -0.082 0.000 0.231 401 G HA3 -0.290 3.621 3.960 -0.082 0.000 0.231 401 G C -0.047 174.751 174.900 -0.170 0.000 0.984 401 G CA -0.578 44.456 45.100 -0.109 0.000 0.660 401 G HN 0.243 nan 8.290 nan 0.000 0.525 402 Y N 2.174 122.482 120.300 0.013 0.000 2.346 402 Y HA 0.445 4.946 4.550 -0.083 0.000 0.330 402 Y C 1.507 177.413 175.900 0.011 0.000 1.178 402 Y CA 0.314 58.422 58.100 0.013 0.000 1.331 402 Y CB 0.956 39.425 38.460 0.014 0.000 1.253 402 Y HN 0.382 nan 8.280 nan 0.000 0.529 403 S N 0.541 116.336 115.700 0.158 0.000 2.600 403 S HA 0.046 4.467 4.470 -0.082 0.000 0.265 403 S C 0.585 175.241 174.600 0.092 0.000 1.325 403 S CA -0.741 57.516 58.200 0.094 0.000 1.002 403 S CB 0.904 64.142 63.200 0.064 0.000 0.921 403 S HN 0.678 nan 8.310 nan 0.000 0.554 404 D N 0.773 121.207 120.400 0.058 0.000 2.182 404 D HA -0.073 4.518 4.640 -0.082 0.000 0.201 404 D C 1.117 177.436 176.300 0.033 0.000 0.986 404 D CA 1.235 55.260 54.000 0.041 0.000 0.847 404 D CB -0.287 40.530 40.800 0.028 0.000 0.942 404 D HN 0.601 nan 8.370 nan 0.000 0.467 405 D N 0.315 120.737 120.400 0.036 0.000 2.162 405 D HA -0.066 4.525 4.640 -0.082 0.000 0.203 405 D C 1.895 178.213 176.300 0.030 0.000 0.967 405 D CA 0.547 54.562 54.000 0.026 0.000 0.840 405 D CB -0.146 40.669 40.800 0.025 0.000 0.972 405 D HN 0.331 nan 8.370 nan 0.000 0.482 406 E N 0.162 120.397 120.200 0.059 0.000 2.110 406 E HA -0.104 4.197 4.350 -0.082 0.000 0.193 406 E C 2.199 178.810 176.600 0.018 0.000 0.988 406 E CA 0.469 56.914 56.400 0.075 0.000 0.804 406 E CB 0.033 29.847 29.700 0.189 0.000 0.745 406 E HN 0.296 nan 8.360 nan 0.000 0.458 407 I N 0.882 121.460 120.570 0.013 0.000 2.202 407 I HA -0.250 3.871 4.170 -0.082 0.000 0.242 407 I C 2.505 178.599 176.117 -0.038 0.000 1.091 407 I CA 0.916 62.192 61.300 -0.040 0.000 1.368 407 I CB -0.251 37.742 38.000 -0.012 0.000 1.058 407 I HN 0.086 nan 8.210 nan 0.000 0.410 408 A N 0.651 123.461 122.820 -0.018 0.000 1.933 408 A HA -0.153 4.118 4.320 -0.082 0.000 0.218 408 A C 2.498 180.060 177.584 -0.038 0.000 1.175 408 A CA 1.827 53.849 52.037 -0.024 0.000 0.628 408 A CB -0.761 18.232 19.000 -0.012 0.000 0.814 408 A HN 0.439 nan 8.150 nan 0.000 0.444 409 A N -0.851 121.950 122.820 -0.032 0.000 1.969 409 A HA -0.027 4.244 4.320 -0.082 0.000 0.218 409 A C 2.217 179.762 177.584 -0.065 0.000 1.169 409 A CA 1.595 53.607 52.037 -0.041 0.000 0.635 409 A CB -0.459 18.530 19.000 -0.020 0.000 0.810 409 A HN 0.518 nan 8.150 nan 0.000 0.445 410 M N -1.000 118.561 119.600 -0.066 0.000 2.200 410 M HA -0.098 4.333 4.480 -0.082 0.000 0.265 410 M C 2.272 178.522 176.300 -0.084 0.000 1.066 410 M CA 1.279 56.531 55.300 -0.080 0.000 1.127 410 M CB -0.186 32.347 32.600 -0.112 0.000 1.379 410 M HN 0.338 nan 8.290 nan 0.000 0.420 411 K N 0.586 120.941 120.400 -0.075 0.000 2.026 411 K HA -0.241 4.030 4.320 -0.082 0.000 0.208 411 K C 1.930 178.449 176.600 -0.137 0.000 1.048 411 K CA 1.720 57.969 56.287 -0.063 0.000 0.929 411 K CB -0.251 32.225 32.500 -0.039 0.000 0.713 411 K HN 0.407 nan 8.250 nan 0.000 0.439 412 Q N 0.868 120.572 119.800 -0.159 0.000 2.124 412 Q HA -0.168 4.123 4.340 -0.082 0.000 0.202 412 Q C 1.087 176.792 176.000 -0.492 0.000 0.977 412 Q CA 1.960 57.615 55.803 -0.247 0.000 0.850 412 Q CB -0.079 28.577 28.738 -0.137 0.000 0.901 412 Q HN 0.367 nan 8.270 nan 0.000 0.429 413 N N -1.219 117.270 118.700 -0.352 0.000 2.314 413 N HA -0.091 4.600 4.740 -0.082 0.000 0.200 413 N C -0.695 174.657 175.510 -0.263 0.000 1.135 413 N CA 0.520 53.370 53.050 -0.333 0.000 0.835 413 N CB 0.062 38.475 38.487 -0.123 0.000 0.989 413 N HN 0.274 nan 8.380 nan 0.000 0.478 414 H N -2.347 116.721 119.070 -0.004 0.000 3.237 414 H HA -0.158 4.347 4.556 -0.084 0.000 0.231 414 H C 1.236 176.564 175.328 0.000 0.000 1.148 414 H CA 0.738 56.784 56.048 -0.003 0.000 1.155 414 H CB -1.828 27.934 29.762 0.000 0.000 1.210 414 H HN 0.519 nan 8.280 nan 0.000 0.317 415 A N 0.871 123.719 122.820 0.046 0.000 2.019 415 A HA 0.179 4.450 4.320 -0.082 0.000 0.219 415 A C 1.518 179.116 177.584 0.023 0.000 1.164 415 A CA 1.426 53.481 52.037 0.031 0.000 0.644 415 A CB -0.071 18.928 19.000 -0.002 0.000 0.805 415 A HN 0.585 nan 8.150 nan 0.000 0.449 416 I N 0.000 120.578 120.570 0.013 0.000 2.984 416 I HA 0.000 4.121 4.170 -0.082 0.000 0.288 416 I CA 0.000 61.306 61.300 0.009 0.000 1.566 416 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494