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 2i5q_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIMTLPKIKQ VRAWFTGGAT AXXXXXXXXX XXXXXXHWID DHIATPMSKY DATA SEQUENCE RDYEXXXXSF GINVLGTLVV EVEAENGQTG FAVSTAGEMG CFIVEKHLNR DATA SEQUENCE FIEGKCVSDI KLIHDQMLNA TLYYSGSGGL VMNTISCVDL ALWDLFGKVV DATA SEQUENCE GLPVYKLLGG AVRDEIQFYA TGARPDLAKE MGFIGGKMPT HWGPHDGDAG DATA SEQUENCE IRKDAAMVAD MREKCGEDFW LMLDCWMSQD VNYATKLAHA CAPYNLKWIE DATA SEQUENCE ECLPPQQYEG YRELKRNAPV GMMVTSGEHH GTLQSFRTLS ETGIDIMQPD DATA SEQUENCE VGWCGGLTTL VEIAAIAKSR GQLVVPHGSS VYSHHAVITF TNTPFSEFLM DATA SEQUENCE TSPDCSTMRP QFDPILLNEP VPVNGRIHKS VLDKPGFGVE LNRDCNLKRP DATA SEQUENCE YSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.515 175.510 0.008 0.000 1.280 3 N CA 0.000 53.054 53.050 0.007 0.000 0.885 3 N CB 0.000 38.491 38.487 0.007 0.000 1.341 4 I N 3.165 123.742 120.570 0.011 0.000 2.692 4 I HA 0.035 4.205 4.170 0.000 0.000 0.284 4 I C 0.615 176.741 176.117 0.014 0.000 1.159 4 I CA 0.285 61.594 61.300 0.015 0.000 1.423 4 I CB 0.553 38.564 38.000 0.019 0.000 1.380 4 I HN 0.156 nan 8.210 nan 0.000 0.580 5 M N 6.889 126.498 119.600 0.015 0.000 2.239 5 M HA 0.104 4.584 4.480 0.000 0.000 0.348 5 M C -0.003 176.311 176.300 0.022 0.000 1.239 5 M CA -0.178 55.130 55.300 0.013 0.000 1.114 5 M CB 0.293 32.896 32.600 0.005 0.000 1.641 5 M HN 0.784 nan 8.290 nan 0.000 0.453 6 T N 4.707 119.273 114.554 0.019 0.000 2.794 6 T HA 0.465 4.815 4.350 0.000 0.000 0.296 6 T C -0.337 174.383 174.700 0.034 0.000 0.949 6 T CA -0.731 61.383 62.100 0.024 0.000 1.101 6 T CB 0.219 69.098 68.868 0.018 0.000 0.905 6 T HN 0.675 nan 8.240 nan 0.000 0.516 7 L N 5.806 127.055 121.223 0.044 0.000 2.317 7 L HA 0.546 4.886 4.340 0.000 0.000 0.281 7 L C -1.648 175.250 176.870 0.045 0.000 1.024 7 L CA -2.284 52.594 54.840 0.063 0.000 0.810 7 L CB 1.823 43.940 42.059 0.096 0.000 1.240 7 L HN 0.593 nan 8.230 nan 0.000 0.427 8 P HA 0.320 nan 4.420 nan 0.000 0.278 8 P C -1.283 176.035 177.300 0.029 0.000 1.266 8 P CA -0.733 62.389 63.100 0.035 0.000 0.807 8 P CB 1.254 32.977 31.700 0.038 0.000 1.094 9 K N 0.682 121.095 120.400 0.021 0.000 2.087 9 K HA 0.376 4.696 4.320 0.000 0.000 0.255 9 K C 0.355 176.966 176.600 0.020 0.000 0.988 9 K CA -0.900 55.394 56.287 0.012 0.000 0.915 9 K CB 0.706 33.212 32.500 0.008 0.000 1.043 9 K HN 0.553 nan 8.250 nan 0.000 0.457 10 I N -0.775 119.805 120.570 0.015 0.000 2.441 10 I HA 0.095 4.265 4.170 0.000 0.000 0.287 10 I C 1.079 177.212 176.117 0.028 0.000 1.049 10 I CA 0.422 61.738 61.300 0.027 0.000 1.381 10 I CB 0.936 38.950 38.000 0.023 0.000 1.409 10 I HN 0.629 nan 8.210 nan 0.000 0.523 11 K N 4.171 124.592 120.400 0.035 0.000 2.168 11 K HA 0.154 4.474 4.320 0.000 0.000 0.201 11 K C 0.442 177.065 176.600 0.038 0.000 1.049 11 K CA 0.553 56.858 56.287 0.030 0.000 0.974 11 K CB 0.267 32.783 32.500 0.027 0.000 0.792 11 K HN 0.857 nan 8.250 nan 0.000 0.463 12 Q N -0.070 119.761 119.800 0.052 0.000 2.578 12 Q HA 0.306 4.646 4.340 0.000 0.000 0.284 12 Q C -2.212 173.839 176.000 0.085 0.000 0.960 12 Q CA -0.795 55.052 55.803 0.074 0.000 0.809 12 Q CB 2.315 31.075 28.738 0.038 0.000 1.462 12 Q HN -0.002 nan 8.270 nan 0.000 0.392 13 V N 2.459 122.438 119.914 0.109 0.000 2.604 13 V HA 0.748 4.869 4.120 0.000 0.000 0.305 13 V C -1.454 174.666 176.094 0.044 0.000 1.043 13 V CA -0.362 61.980 62.300 0.070 0.000 0.888 13 V CB 1.924 33.766 31.823 0.031 0.000 0.995 13 V HN 0.851 nan 8.190 nan 0.000 0.429 14 R N 4.204 124.667 120.500 -0.063 0.000 2.803 14 R HA 0.901 5.241 4.340 0.000 0.000 0.276 14 R C -1.006 175.038 176.300 -0.428 0.000 0.978 14 R CA -0.487 55.404 56.100 -0.348 0.000 0.939 14 R CB 2.259 32.151 30.300 -0.680 0.000 1.179 14 R HN 0.871 nan 8.270 nan 0.000 0.472 15 A N 2.075 124.567 122.820 -0.547 0.000 2.374 15 A HA 0.700 5.020 4.320 0.000 0.000 0.305 15 A C -1.519 175.873 177.584 -0.320 0.000 1.053 15 A CA -0.640 51.248 52.037 -0.249 0.000 0.726 15 A CB 1.212 20.192 19.000 -0.034 0.000 1.229 15 A HN 0.591 nan 8.150 nan 0.000 0.431 16 W N 0.816 122.191 121.300 0.125 0.000 3.017 16 W HA 0.689 5.349 4.660 0.000 0.000 0.341 16 W C -1.018 175.612 176.519 0.184 0.000 1.180 16 W CA -0.545 56.855 57.345 0.092 0.000 1.097 16 W CB 2.026 31.484 29.460 -0.004 0.000 1.468 16 W HN 0.796 nan 8.180 nan 0.000 0.584 17 F N -0.330 119.795 119.950 0.292 0.000 2.631 17 F HA 0.818 5.346 4.527 0.000 0.000 0.308 17 F C -1.070 174.811 175.800 0.135 0.000 1.097 17 F CA -0.893 57.212 58.000 0.175 0.000 0.952 17 F CB 1.510 40.585 39.000 0.126 0.000 1.307 17 F HN 0.027 nan 8.300 nan 0.000 0.450 18 T N 1.524 116.233 114.554 0.258 0.000 2.909 18 T HA 0.720 5.071 4.350 0.000 0.000 0.299 18 T C -0.145 174.709 174.700 0.256 0.000 1.073 18 T CA -0.030 62.139 62.100 0.114 0.000 0.999 18 T CB 1.272 70.176 68.868 0.061 0.000 1.098 18 T HN 1.725 nan 8.240 nan 0.000 0.477 19 G N 0.634 109.553 108.800 0.199 0.000 2.894 19 G HA2 0.353 4.314 3.960 0.000 0.000 0.247 19 G HA3 0.353 4.314 3.960 0.000 0.000 0.247 19 G C 0.284 175.323 174.900 0.230 0.000 1.442 19 G CA -0.076 45.132 45.100 0.180 0.000 0.897 19 G HN 2.126 nan 8.290 nan 0.000 0.550 20 G N -2.184 106.696 108.800 0.134 0.000 2.483 20 G HA2 0.461 4.421 3.960 0.000 0.000 0.521 20 G HA3 0.461 4.421 3.960 0.000 0.000 0.521 20 G C 1.176 176.110 174.900 0.056 0.000 1.278 20 G CA 1.263 46.413 45.100 0.084 0.000 0.965 20 G HN 2.428 nan 8.290 nan 0.000 0.504 21 A N -1.163 121.662 122.820 0.007 0.000 1.908 21 A HA 0.173 4.493 4.320 0.000 0.000 0.218 21 A C 2.349 179.945 177.584 0.021 0.000 1.181 21 A CA 3.541 55.578 52.037 -0.000 0.000 0.627 21 A CB -0.872 18.111 19.000 -0.028 0.000 0.818 21 A HN 2.394 nan 8.150 nan 0.000 0.445 22 T N -2.591 111.977 114.554 0.023 0.000 3.251 22 T HA 0.646 4.997 4.350 0.000 0.000 0.259 22 T C 0.651 175.499 174.700 0.247 0.000 0.998 22 T CA 0.296 62.450 62.100 0.090 0.000 0.905 22 T CB -0.461 68.428 68.868 0.035 0.000 1.067 22 T HN 0.667 nan 8.240 nan 0.000 0.569 40 W N 3.961 125.403 121.300 0.237 0.000 2.476 40 W HA -0.028 4.631 4.660 -0.000 0.000 0.281 40 W C 1.101 177.728 176.519 0.180 0.000 1.230 40 W CA 0.584 58.033 57.345 0.173 0.000 1.287 40 W CB -0.900 28.624 29.460 0.107 0.000 1.108 40 W HN 0.429 nan 8.180 nan 0.000 0.567 41 I N 2.170 122.230 120.570 -0.849 0.000 2.676 41 I HA -0.121 4.049 4.170 0.000 0.000 0.259 41 I C 1.154 176.990 176.117 -0.469 0.000 1.194 41 I CA 1.472 62.199 61.300 -0.956 0.000 1.473 41 I CB -0.549 36.753 38.000 -1.163 0.000 1.096 41 I HN -0.141 nan 8.210 nan 0.000 0.443 42 D N 0.319 120.539 120.400 -0.300 0.000 2.395 42 D HA 0.028 4.668 4.640 0.000 0.000 0.226 42 D C -0.301 175.961 176.300 -0.064 0.000 1.146 42 D CA 0.178 54.066 54.000 -0.186 0.000 0.830 42 D CB 0.048 40.752 40.800 -0.161 0.000 0.958 42 D HN 0.362 nan 8.370 nan 0.000 0.501 43 D N 0.061 120.455 120.400 -0.010 0.000 2.464 43 D HA -0.006 4.634 4.640 0.000 0.000 0.243 43 D C 0.275 176.667 176.300 0.154 0.000 1.104 43 D CA -0.465 53.582 54.000 0.078 0.000 0.883 43 D CB 0.119 40.995 40.800 0.127 0.000 1.050 43 D HN -0.005 nan 8.370 nan 0.000 0.524 44 H N 3.967 123.025 119.070 -0.019 0.000 2.445 44 H HA -0.179 4.377 4.556 0.000 0.000 0.322 44 H C -0.562 174.757 175.328 -0.014 0.000 1.053 44 H CA 0.375 56.387 56.048 -0.061 0.000 1.109 44 H CB -0.577 29.074 29.762 -0.184 0.000 1.546 44 H HN 0.410 nan 8.280 nan 0.000 0.397 45 I N 0.860 121.470 120.570 0.068 0.000 2.441 45 I HA 0.197 4.367 4.170 0.000 0.000 0.287 45 I C 1.336 177.454 176.117 0.002 0.000 1.049 45 I CA -0.300 60.990 61.300 -0.017 0.000 1.381 45 I CB 0.906 38.829 38.000 -0.129 0.000 1.409 45 I HN 0.392 nan 8.210 nan 0.000 0.523 46 A N 5.773 128.599 122.820 0.010 0.000 2.409 46 A HA 0.547 4.867 4.320 0.000 0.000 0.267 46 A C 0.535 178.208 177.584 0.147 0.000 1.127 46 A CA -0.066 52.023 52.037 0.087 0.000 0.795 46 A CB 0.014 19.076 19.000 0.104 0.000 1.061 46 A HN 0.881 nan 8.150 nan 0.000 0.502 47 T N -0.288 114.359 114.554 0.155 0.000 2.716 47 T HA 0.644 4.994 4.350 0.000 0.000 0.286 47 T C -2.571 172.175 174.700 0.075 0.000 1.052 47 T CA -1.398 60.858 62.100 0.260 0.000 1.024 47 T CB 1.310 70.309 68.868 0.218 0.000 1.349 47 T HN 0.111 nan 8.240 nan 0.000 0.525 48 P HA 0.088 nan 4.420 nan 0.000 0.225 48 P C 1.317 178.513 177.300 -0.173 0.000 1.148 48 P CA 0.738 63.762 63.100 -0.127 0.000 0.779 48 P CB 0.027 31.608 31.700 -0.199 0.000 0.780 49 M N -1.849 117.591 119.600 -0.265 0.000 2.509 49 M HA 0.091 4.572 4.480 0.000 0.000 0.250 49 M C 1.723 178.010 176.300 -0.021 0.000 1.132 49 M CA 0.806 55.996 55.300 -0.183 0.000 1.080 49 M CB -1.293 31.001 32.600 -0.510 0.000 1.408 49 M HN -0.159 nan 8.290 nan 0.000 0.484 50 S N 0.920 116.596 115.700 -0.041 0.000 2.407 50 S HA -0.206 4.264 4.470 0.000 0.000 0.235 50 S C 1.848 176.328 174.600 -0.200 0.000 1.036 50 S CA 1.382 59.590 58.200 0.012 0.000 1.013 50 S CB -0.284 63.005 63.200 0.149 0.000 0.820 50 S HN 0.470 nan 8.310 nan 0.000 0.476 51 K N -0.094 119.999 120.400 -0.512 0.000 2.173 51 K HA -0.161 4.159 4.320 0.000 0.000 0.207 51 K C -0.501 175.703 176.600 -0.660 0.000 1.046 51 K CA 1.138 56.864 56.287 -0.935 0.000 0.929 51 K CB -0.092 31.890 32.500 -0.864 0.000 0.720 51 K HN 0.348 nan 8.250 nan 0.000 0.453 52 Y N 1.481 121.728 120.300 -0.090 0.000 2.350 52 Y HA 0.121 4.672 4.550 0.000 0.000 0.340 52 Y C 1.134 177.069 175.900 0.059 0.000 1.006 52 Y CA -0.768 57.366 58.100 0.057 0.000 1.166 52 Y CB 1.071 39.692 38.460 0.269 0.000 1.168 52 Y HN 0.022 nan 8.280 nan 0.000 0.502 53 R N 0.612 121.199 120.500 0.145 0.000 2.096 53 R HA -0.201 4.140 4.340 0.000 0.000 0.240 53 R C 0.274 176.565 176.300 -0.014 0.000 1.139 53 R CA 2.150 58.292 56.100 0.069 0.000 0.952 53 R CB -0.314 30.023 30.300 0.061 0.000 0.854 53 R HN 0.530 nan 8.270 nan 0.000 0.436 54 D N -0.045 120.284 120.400 -0.118 0.000 2.384 54 D HA -0.126 4.514 4.640 0.000 0.000 0.222 54 D C 0.377 176.285 176.300 -0.652 0.000 0.976 54 D CA 1.102 54.852 54.000 -0.417 0.000 0.915 54 D CB 0.025 40.457 40.800 -0.612 0.000 0.896 54 D HN 0.463 nan 8.370 nan 0.000 0.523 55 Y N 0.073 120.434 120.300 0.102 0.000 2.719 55 Y HA 0.270 4.820 4.550 0.001 0.000 0.251 55 Y C 0.850 176.818 175.900 0.112 0.000 1.159 55 Y CA -0.651 57.537 58.100 0.145 0.000 1.166 55 Y CB 0.285 38.875 38.460 0.216 0.000 1.219 55 Y HN -0.185 nan 8.280 nan 0.000 0.551 62 F N 2.931 122.987 119.950 0.177 0.000 2.693 62 F HA 0.728 5.256 4.527 0.001 0.000 0.303 62 F C 1.234 177.022 175.800 -0.020 0.000 1.143 62 F CA -0.215 57.779 58.000 -0.010 0.000 1.389 62 F CB -0.427 38.510 39.000 -0.105 0.000 1.060 62 F HN 0.738 nan 8.300 nan 0.000 0.535 63 G N 2.043 110.716 108.800 -0.212 0.000 2.368 63 G HA2 -0.329 3.631 3.960 0.000 0.000 0.290 63 G HA3 -0.329 3.631 3.960 0.000 0.000 0.290 63 G C 0.384 175.183 174.900 -0.168 0.000 1.098 63 G CA 0.376 45.391 45.100 -0.142 0.000 1.073 63 G HN 0.566 nan 8.290 nan 0.000 0.511 64 I N -0.663 119.645 120.570 -0.437 0.000 3.251 64 I HA 0.147 4.317 4.170 0.000 0.000 0.277 64 I C 1.263 177.331 176.117 -0.081 0.000 1.268 64 I CA 0.577 61.728 61.300 -0.248 0.000 1.449 64 I CB 0.012 37.720 38.000 -0.486 0.000 1.083 64 I HN 0.353 nan 8.210 nan 0.000 0.464 65 N N -0.366 118.274 118.700 -0.099 0.000 2.282 65 N HA 0.101 4.841 4.740 0.000 0.000 0.240 65 N C 1.676 177.184 175.510 -0.003 0.000 1.182 65 N CA 0.732 53.761 53.050 -0.035 0.000 0.874 65 N CB 0.827 39.275 38.487 -0.065 0.000 1.126 65 N HN 0.338 nan 8.380 nan 0.000 0.516 66 V N -1.592 118.323 119.914 0.003 0.000 2.548 66 V HA -0.066 4.054 4.120 0.000 0.000 0.249 66 V C 1.982 178.081 176.094 0.007 0.000 1.055 66 V CA 1.045 63.348 62.300 0.005 0.000 1.065 66 V CB -0.607 31.220 31.823 0.006 0.000 0.681 66 V HN 0.114 nan 8.190 nan 0.000 0.462 67 L N 1.146 122.388 121.223 0.031 0.000 2.044 67 L HA 0.384 4.724 4.340 0.000 0.000 0.205 67 L C 1.679 178.564 176.870 0.026 0.000 1.075 67 L CA 1.169 56.019 54.840 0.016 0.000 0.747 67 L CB -1.329 40.754 42.059 0.039 0.000 0.903 67 L HN 0.707 nan 8.230 nan 0.000 0.435 68 G N -0.268 108.577 108.800 0.075 0.000 2.760 68 G HA2 -0.220 3.741 3.960 0.000 0.000 0.246 68 G HA3 -0.220 3.741 3.960 0.000 0.000 0.246 68 G C -0.314 174.673 174.900 0.146 0.000 1.359 68 G CA -0.421 44.754 45.100 0.126 0.000 0.861 68 G HN 0.089 nan 8.290 nan 0.000 0.541 69 T N 0.600 115.271 114.554 0.195 0.000 2.795 69 T HA 0.543 4.893 4.350 0.000 0.000 0.282 69 T C 0.112 174.939 174.700 0.211 0.000 0.980 69 T CA -0.027 62.184 62.100 0.184 0.000 1.012 69 T CB 1.551 70.531 68.868 0.186 0.000 0.936 69 T HN 1.117 nan 8.240 nan 0.000 0.457 70 L N 4.649 125.962 121.223 0.150 0.000 2.309 70 L HA 0.811 5.151 4.340 0.000 0.000 0.282 70 L C -0.699 176.266 176.870 0.159 0.000 1.036 70 L CA -0.617 54.325 54.840 0.170 0.000 0.806 70 L CB 1.373 43.488 42.059 0.093 0.000 1.220 70 L HN 0.448 nan 8.230 nan 0.000 0.429 71 V N 6.485 126.548 119.914 0.249 0.000 2.483 71 V HA 0.671 4.791 4.120 0.000 0.000 0.297 71 V C -1.248 175.063 176.094 0.361 0.000 1.027 71 V CA -0.351 62.125 62.300 0.294 0.000 0.855 71 V CB 1.988 34.004 31.823 0.321 0.000 0.995 71 V HN 0.614 nan 8.190 nan 0.000 0.424 72 V N 6.342 126.429 119.914 0.290 0.000 2.459 72 V HA 0.578 4.698 4.120 0.000 0.000 0.295 72 V C -0.155 176.143 176.094 0.341 0.000 1.029 72 V CA -0.476 61.971 62.300 0.245 0.000 0.874 72 V CB 1.709 33.608 31.823 0.128 0.000 0.985 72 V HN 0.982 nan 8.190 nan 0.000 0.438 73 E N 3.473 123.877 120.200 0.340 0.000 2.199 73 E HA 0.613 4.963 4.350 0.000 0.000 0.265 73 E C -1.738 175.000 176.600 0.230 0.000 0.882 73 E CA -0.503 56.122 56.400 0.374 0.000 0.759 73 E CB 2.168 32.191 29.700 0.538 0.000 1.148 73 E HN 0.479 nan 8.360 nan 0.000 0.412 74 V N 4.383 124.424 119.914 0.212 0.000 2.370 74 V HA 0.281 4.401 4.120 0.000 0.000 0.283 74 V C -0.156 176.024 176.094 0.143 0.000 1.023 74 V CA -0.625 61.763 62.300 0.146 0.000 0.857 74 V CB 1.379 33.275 31.823 0.121 0.000 0.985 74 V HN 0.702 nan 8.190 nan 0.000 0.443 75 E N 3.881 124.149 120.200 0.114 0.000 2.166 75 E HA 0.716 5.067 4.350 0.000 0.000 0.275 75 E C -0.216 176.429 176.600 0.075 0.000 0.941 75 E CA -0.548 55.912 56.400 0.100 0.000 0.784 75 E CB 1.742 31.497 29.700 0.093 0.000 1.115 75 E HN 0.824 nan 8.360 nan 0.000 0.399 76 A N 3.247 126.110 122.820 0.071 0.000 2.257 76 A HA 0.147 4.468 4.320 0.000 0.000 0.289 76 A C 0.852 178.463 177.584 0.045 0.000 1.095 76 A CA -0.073 51.997 52.037 0.056 0.000 0.836 76 A CB 0.462 19.498 19.000 0.060 0.000 1.111 76 A HN 0.931 nan 8.150 nan 0.000 0.497 77 E N -0.484 119.737 120.200 0.036 0.000 2.409 77 E HA -0.197 4.153 4.350 0.000 0.000 0.198 77 E C 0.699 177.315 176.600 0.027 0.000 1.024 77 E CA 1.383 57.799 56.400 0.028 0.000 0.861 77 E CB -0.536 29.177 29.700 0.022 0.000 0.788 77 E HN 0.826 nan 8.360 nan 0.000 0.521 78 N N -0.724 117.995 118.700 0.032 0.000 2.230 78 N HA 0.169 4.909 4.740 0.000 0.000 0.202 78 N C 1.236 176.766 175.510 0.033 0.000 1.119 78 N CA 0.115 53.183 53.050 0.030 0.000 0.851 78 N CB 0.890 39.395 38.487 0.030 0.000 0.990 78 N HN 0.207 nan 8.380 nan 0.000 0.497 79 G N 0.311 109.134 108.800 0.038 0.000 2.268 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.240 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.240 79 G C -0.041 174.891 174.900 0.053 0.000 1.010 79 G CA -0.123 45.002 45.100 0.042 0.000 0.618 79 G HN 0.446 nan 8.290 nan 0.000 0.516 80 Q N 1.235 121.068 119.800 0.055 0.000 2.421 80 Q HA 0.498 4.838 4.340 0.000 0.000 0.255 80 Q C 0.619 176.673 176.000 0.090 0.000 1.013 80 Q CA 1.097 56.941 55.803 0.068 0.000 0.895 80 Q CB 0.785 29.561 28.738 0.063 0.000 1.271 80 Q HN 0.648 nan 8.270 nan 0.000 0.460 81 T N -2.108 112.514 114.554 0.113 0.000 2.883 81 T HA 0.791 5.142 4.350 0.000 0.000 0.301 81 T C -0.439 174.385 174.700 0.207 0.000 1.158 81 T CA -0.700 61.492 62.100 0.152 0.000 1.007 81 T CB 2.010 70.970 68.868 0.153 0.000 1.186 81 T HN 0.642 nan 8.240 nan 0.000 0.499 82 G N 0.719 109.671 108.800 0.253 0.000 2.612 82 G HA2 0.784 4.744 3.960 0.000 0.000 0.298 82 G HA3 0.784 4.744 3.960 0.000 0.000 0.298 82 G C -1.408 173.744 174.900 0.420 0.000 1.336 82 G CA -1.113 44.176 45.100 0.315 0.000 0.953 82 G HN 1.157 nan 8.290 nan 0.000 0.482 83 F N -0.574 119.497 119.950 0.202 0.000 2.745 83 F HA 0.925 5.453 4.527 0.001 0.000 0.316 83 F C -0.483 175.424 175.800 0.178 0.000 1.155 83 F CA -1.082 57.026 58.000 0.180 0.000 0.937 83 F CB 1.536 40.635 39.000 0.164 0.000 1.361 83 F HN 1.065 nan 8.300 nan 0.000 0.472 84 A N 0.751 123.536 122.820 -0.059 0.000 2.601 84 A HA 0.790 5.110 4.320 0.000 0.000 0.291 84 A C -1.588 175.872 177.584 -0.207 0.000 1.075 84 A CA -0.237 51.566 52.037 -0.389 0.000 0.671 84 A CB 1.301 20.008 19.000 -0.489 0.000 1.277 84 A HN 2.138 nan 8.150 nan 0.000 0.417 85 V N -1.957 117.674 119.914 -0.472 0.000 3.040 85 V HA 1.024 5.145 4.120 0.000 0.000 0.312 85 V C -0.272 175.604 176.094 -0.362 0.000 1.115 85 V CA 0.103 62.234 62.300 -0.282 0.000 0.998 85 V CB 1.322 33.005 31.823 -0.234 0.000 1.042 85 V HN 1.973 nan 8.190 nan 0.000 0.433 86 S N 0.612 116.227 115.700 -0.142 0.000 2.694 86 S HA 0.609 5.079 4.470 0.000 0.000 0.273 86 S C -0.783 173.818 174.600 0.002 0.000 1.180 86 S CA -0.052 58.103 58.200 -0.075 0.000 0.864 86 S CB 1.803 64.898 63.200 -0.175 0.000 1.198 86 S HN 1.123 nan 8.310 nan 0.000 0.499 87 T N 1.948 116.465 114.554 -0.062 0.000 2.762 87 T HA 0.717 5.067 4.350 0.000 0.000 0.303 87 T C 0.506 175.098 174.700 -0.180 0.000 0.977 87 T CA 0.346 62.420 62.100 -0.043 0.000 0.961 87 T CB 0.835 69.746 68.868 0.072 0.000 0.944 87 T HN 0.944 nan 8.240 nan 0.000 0.481 88 A N 2.511 125.291 122.820 -0.066 0.000 1.781 88 A HA 0.659 4.979 4.320 0.000 0.000 0.180 88 A C 1.223 178.797 177.584 -0.016 0.000 1.996 88 A CA 0.641 52.636 52.037 -0.070 0.000 1.576 88 A CB -0.549 18.406 19.000 -0.075 0.000 1.609 88 A HN 1.485 nan 8.150 nan 0.000 0.304 89 G N 0.294 109.118 108.800 0.041 0.000 2.547 89 G HA2 -0.372 3.588 3.960 0.000 0.000 0.271 89 G HA3 -0.372 3.588 3.960 0.000 0.000 0.271 89 G C 0.741 175.615 174.900 -0.044 0.000 1.209 89 G CA 1.164 46.285 45.100 0.035 0.000 0.959 89 G HN 0.859 nan 8.290 nan 0.000 0.563 90 E N -0.333 119.599 120.200 -0.446 0.000 2.058 90 E HA -0.131 4.219 4.350 0.000 0.000 0.194 90 E C 2.856 179.487 176.600 0.052 0.000 0.997 90 E CA 1.850 58.000 56.400 -0.417 0.000 0.801 90 E CB -0.199 29.028 29.700 -0.789 0.000 0.746 90 E HN 0.551 nan 8.360 nan 0.000 0.450 91 M N -0.277 119.322 119.600 -0.003 0.000 2.149 91 M HA -0.109 4.371 4.480 0.000 0.000 0.261 91 M C 2.356 178.729 176.300 0.121 0.000 1.064 91 M CA 1.486 56.819 55.300 0.056 0.000 1.102 91 M CB -0.341 32.232 32.600 -0.044 0.000 1.369 91 M HN 0.263 nan 8.290 nan 0.000 0.408 92 G N -0.323 108.527 108.800 0.083 0.000 2.418 92 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 92 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 92 G C 1.473 176.462 174.900 0.148 0.000 1.158 92 G CA 1.037 46.192 45.100 0.090 0.000 0.771 92 G HN 0.488 nan 8.290 nan 0.000 0.545 93 C N -0.273 119.159 119.300 0.219 0.000 2.425 93 C HA 0.036 4.496 4.460 0.000 0.000 0.277 93 C C 2.385 177.524 174.990 0.248 0.000 1.280 93 C CA 0.542 59.719 59.018 0.266 0.000 1.744 93 C CB -1.272 26.697 27.740 0.382 0.000 1.989 93 C HN 0.474 nan 8.230 nan 0.000 0.491 94 F N 1.714 121.700 119.950 0.059 0.000 2.075 94 F HA -0.129 4.398 4.527 0.000 0.000 0.297 94 F C 2.203 177.887 175.800 -0.193 0.000 1.113 94 F CA 1.751 59.512 58.000 -0.399 0.000 1.218 94 F CB -0.311 38.434 39.000 -0.425 0.000 0.984 94 F HN 0.119 nan 8.300 nan 0.000 0.472 95 I N -0.447 120.296 120.570 0.289 0.000 2.163 95 I HA -0.329 3.841 4.170 0.000 0.000 0.243 95 I C 2.209 178.381 176.117 0.090 0.000 1.085 95 I CA 1.326 62.775 61.300 0.249 0.000 1.347 95 I CB -0.682 37.452 38.000 0.222 0.000 1.044 95 I HN 0.055 nan 8.210 nan 0.000 0.408 96 V N 0.456 120.390 119.914 0.033 0.000 2.270 96 V HA -0.208 3.913 4.120 0.000 0.000 0.245 96 V C 2.414 178.420 176.094 -0.146 0.000 1.043 96 V CA 1.741 64.022 62.300 -0.032 0.000 1.014 96 V CB -0.611 31.205 31.823 -0.011 0.000 0.645 96 V HN 0.390 nan 8.190 nan 0.000 0.447 97 E N 0.148 120.244 120.200 -0.173 0.000 2.208 97 E HA -0.113 4.237 4.350 0.000 0.000 0.193 97 E C 1.755 178.134 176.600 -0.368 0.000 0.988 97 E CA 0.702 56.938 56.400 -0.274 0.000 0.828 97 E CB -0.047 29.601 29.700 -0.086 0.000 0.763 97 E HN 0.484 nan 8.360 nan 0.000 0.478 98 K N -0.926 119.224 120.400 -0.417 0.000 2.358 98 K HA 0.150 4.470 4.320 0.000 0.000 0.200 98 K C 1.134 177.626 176.600 -0.180 0.000 1.030 98 K CA 0.223 56.246 56.287 -0.440 0.000 1.097 98 K CB 0.810 32.748 32.500 -0.938 0.000 0.862 98 K HN 0.324 nan 8.250 nan 0.000 0.534 99 H N -0.799 118.158 119.070 -0.189 0.000 1.785 99 H HA 0.236 4.792 4.556 0.000 0.000 0.156 99 H C 1.457 176.764 175.328 -0.035 0.000 1.015 99 H CA -0.039 55.980 56.048 -0.047 0.000 1.056 99 H CB 0.398 30.241 29.762 0.136 0.000 0.903 99 H HN -0.138 nan 8.280 nan 0.000 0.313 100 L N 2.059 123.304 121.223 0.035 0.000 2.191 100 L HA -0.159 4.181 4.340 0.000 0.000 0.212 100 L C 2.039 178.895 176.870 -0.022 0.000 1.103 100 L CA 1.632 56.506 54.840 0.056 0.000 0.769 100 L CB -0.717 41.356 42.059 0.023 0.000 0.908 100 L HN 0.512 nan 8.230 nan 0.000 0.438 101 N N 1.528 120.133 118.700 -0.160 0.000 2.205 101 N HA -0.284 4.456 4.740 0.000 0.000 0.186 101 N C 1.858 177.243 175.510 -0.208 0.000 1.015 101 N CA 1.569 54.483 53.050 -0.227 0.000 0.862 101 N CB -0.492 37.685 38.487 -0.517 0.000 0.986 101 N HN 0.423 nan 8.380 nan 0.000 0.429 102 R N -0.786 119.512 120.500 -0.337 0.000 2.237 102 R HA -0.044 4.296 4.340 0.000 0.000 0.219 102 R C 0.578 176.607 176.300 -0.452 0.000 1.080 102 R CA 1.115 56.959 56.100 -0.427 0.000 0.995 102 R CB -0.504 29.448 30.300 -0.580 0.000 0.875 102 R HN 0.295 nan 8.270 nan 0.000 0.462 103 F N 0.264 120.192 119.950 -0.036 0.000 2.746 103 F HA 0.333 4.861 4.527 0.001 0.000 0.297 103 F C 1.776 177.550 175.800 -0.042 0.000 1.113 103 F CA -0.266 57.710 58.000 -0.040 0.000 1.367 103 F CB 0.132 39.095 39.000 -0.062 0.000 1.111 103 F HN -0.107 nan 8.300 nan 0.000 0.590 104 I N -0.536 120.083 120.570 0.081 0.000 2.512 104 I HA -0.021 4.149 4.170 0.000 0.000 0.247 104 I C 0.634 176.762 176.117 0.019 0.000 1.094 104 I CA 0.326 61.652 61.300 0.044 0.000 1.427 104 I CB -0.253 37.763 38.000 0.027 0.000 1.149 104 I HN -0.118 nan 8.210 nan 0.000 0.438 105 E N 1.319 121.523 120.200 0.007 0.000 2.384 105 E HA 0.210 4.561 4.350 0.000 0.000 0.266 105 E C 0.874 177.478 176.600 0.007 0.000 1.012 105 E CA 0.692 57.101 56.400 0.015 0.000 0.901 105 E CB 0.423 30.142 29.700 0.031 0.000 0.967 105 E HN 0.492 nan 8.360 nan 0.000 0.435 106 G N 2.244 111.049 108.800 0.009 0.000 2.225 106 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 106 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 106 G C 0.285 175.185 174.900 0.000 0.000 0.988 106 G CA -0.063 45.039 45.100 0.004 0.000 0.625 106 G HN 0.340 nan 8.290 nan 0.000 0.527 107 K N 0.165 120.564 120.400 -0.003 0.000 2.107 107 K HA 0.497 4.817 4.320 0.000 0.000 0.251 107 K C 0.819 177.401 176.600 -0.030 0.000 1.012 107 K CA -0.279 55.998 56.287 -0.017 0.000 0.920 107 K CB 1.078 33.565 32.500 -0.022 0.000 1.033 107 K HN 0.362 nan 8.250 nan 0.000 0.478 108 C N 1.242 120.511 119.300 -0.052 0.000 2.604 108 C HA 0.100 4.560 4.460 0.000 0.000 0.396 108 C C 2.325 177.254 174.990 -0.103 0.000 1.282 108 C CA -0.509 58.473 59.018 -0.060 0.000 2.292 108 C CB -0.204 27.494 27.740 -0.070 0.000 2.633 108 C HN 0.620 nan 8.230 nan 0.000 0.620 109 V N 2.990 122.861 119.914 -0.072 0.000 2.913 109 V HA -0.019 4.101 4.120 0.000 0.000 0.260 109 V C 1.739 177.607 176.094 -0.376 0.000 1.098 109 V CA 2.237 64.484 62.300 -0.090 0.000 1.121 109 V CB -1.195 30.677 31.823 0.080 0.000 0.714 109 V HN 1.011 nan 8.190 nan 0.000 0.487 110 S N -1.037 114.376 115.700 -0.479 0.000 2.575 110 S HA 0.086 4.556 4.470 0.000 0.000 0.215 110 S C 0.822 175.050 174.600 -0.620 0.000 0.966 110 S CA 0.209 57.837 58.200 -0.953 0.000 0.911 110 S CB -0.359 62.479 63.200 -0.604 0.000 0.780 110 S HN 0.573 nan 8.310 nan 0.000 0.514 111 D N 1.947 122.119 120.400 -0.380 0.000 2.856 111 D HA 0.285 4.925 4.640 0.000 0.000 0.242 111 D C 1.183 177.321 176.300 -0.269 0.000 1.226 111 D CA -0.033 53.815 54.000 -0.254 0.000 0.855 111 D CB -0.161 40.553 40.800 -0.143 0.000 1.065 111 D HN 0.467 nan 8.370 nan 0.000 0.462 112 I N 0.181 120.490 120.570 -0.434 0.000 2.179 112 I HA -0.295 3.875 4.170 0.000 0.000 0.242 112 I C 2.313 178.317 176.117 -0.188 0.000 1.088 112 I CA 1.139 62.185 61.300 -0.424 0.000 1.357 112 I CB -0.064 37.409 38.000 -0.878 0.000 1.051 112 I HN -0.042 nan 8.210 nan 0.000 0.409 113 K N 0.309 120.626 120.400 -0.138 0.000 2.097 113 K HA -0.191 4.130 4.320 0.000 0.000 0.206 113 K C 2.076 178.692 176.600 0.028 0.000 1.049 113 K CA 1.159 57.453 56.287 0.011 0.000 0.933 113 K CB -0.253 32.260 32.500 0.022 0.000 0.717 113 K HN 0.132 nan 8.250 nan 0.000 0.442 114 L N 1.681 122.884 121.223 -0.033 0.000 1.976 114 L HA -0.157 4.184 4.340 0.000 0.000 0.209 114 L C 1.925 178.779 176.870 -0.026 0.000 1.071 114 L CA 1.616 56.438 54.840 -0.030 0.000 0.746 114 L CB -0.390 41.642 42.059 -0.044 0.000 0.890 114 L HN 0.118 nan 8.230 nan 0.000 0.432 115 I N -0.781 119.774 120.570 -0.024 0.000 2.194 115 I HA -0.379 3.792 4.170 0.000 0.000 0.246 115 I C 2.626 178.737 176.117 -0.009 0.000 1.093 115 I CA 1.761 63.057 61.300 -0.007 0.000 1.355 115 I CB -0.721 37.279 38.000 0.000 0.000 1.046 115 I HN 0.505 nan 8.210 nan 0.000 0.413 116 H N 0.570 119.599 119.070 -0.067 0.000 2.352 116 H HA -0.247 4.308 4.556 -0.000 0.000 0.299 116 H C 1.815 177.093 175.328 -0.082 0.000 1.097 116 H CA 2.365 58.384 56.048 -0.049 0.000 1.311 116 H CB 0.088 29.854 29.762 0.007 0.000 1.377 116 H HN 0.351 nan 8.280 nan 0.000 0.504 117 D N -0.218 120.119 120.400 -0.105 0.000 2.123 117 D HA -0.119 4.521 4.640 0.000 0.000 0.200 117 D C 2.367 178.519 176.300 -0.246 0.000 0.976 117 D CA 0.995 54.891 54.000 -0.174 0.000 0.831 117 D CB 0.102 40.858 40.800 -0.074 0.000 0.974 117 D HN 0.465 nan 8.370 nan 0.000 0.469 118 Q N -0.607 119.036 119.800 -0.262 0.000 2.124 118 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 118 Q C 2.286 177.870 176.000 -0.693 0.000 0.977 118 Q CA 0.997 56.527 55.803 -0.454 0.000 0.850 118 Q CB -0.093 28.388 28.738 -0.428 0.000 0.901 118 Q HN 0.448 nan 8.270 nan 0.000 0.429 119 M N 0.234 119.524 119.600 -0.517 0.000 2.099 119 M HA -0.159 4.321 4.480 0.000 0.000 0.262 119 M C 2.189 178.244 176.300 -0.408 0.000 1.067 119 M CA 1.365 56.385 55.300 -0.468 0.000 1.124 119 M CB -0.300 32.144 32.600 -0.261 0.000 1.353 119 M HN 0.219 nan 8.290 nan 0.000 0.410 120 L N -0.016 120.979 121.223 -0.381 0.000 2.012 120 L HA -0.248 4.093 4.340 0.000 0.000 0.210 120 L C 1.846 178.565 176.870 -0.253 0.000 1.073 120 L CA 1.624 56.275 54.840 -0.315 0.000 0.748 120 L CB -0.832 41.035 42.059 -0.320 0.000 0.891 120 L HN 0.395 nan 8.230 nan 0.000 0.431 121 N N -0.400 118.153 118.700 -0.246 0.000 2.270 121 N HA -0.065 4.676 4.740 0.000 0.000 0.181 121 N C 1.780 177.210 175.510 -0.134 0.000 1.016 121 N CA 0.911 53.860 53.050 -0.167 0.000 0.870 121 N CB -0.086 38.313 38.487 -0.147 0.000 0.979 121 N HN 0.277 nan 8.380 nan 0.000 0.431 122 A N 0.079 122.753 122.820 -0.244 0.000 2.067 122 A HA -0.044 4.276 4.320 0.000 0.000 0.217 122 A C 1.938 179.588 177.584 0.110 0.000 1.156 122 A CA 1.490 53.480 52.037 -0.077 0.000 0.683 122 A CB -0.474 18.302 19.000 -0.373 0.000 0.808 122 A HN 0.401 nan 8.150 nan 0.000 0.455 123 T N -3.818 110.625 114.554 -0.185 0.000 3.085 123 T HA 0.201 4.551 4.350 0.000 0.000 0.264 123 T C 1.356 175.717 174.700 -0.566 0.000 1.019 123 T CA 0.350 62.123 62.100 -0.545 0.000 0.910 123 T CB -0.104 68.312 68.868 -0.753 0.000 1.059 123 T HN 0.048 nan 8.240 nan 0.000 0.542 124 L N 2.200 123.293 121.223 -0.216 0.000 2.043 124 L HA -0.082 4.258 4.340 0.000 0.000 0.212 124 L C 2.222 179.047 176.870 -0.076 0.000 1.075 124 L CA 1.984 56.747 54.840 -0.130 0.000 0.752 124 L CB -1.087 40.953 42.059 -0.033 0.000 0.891 124 L HN 0.647 nan 8.230 nan 0.000 0.432 125 Y N -1.382 118.893 120.300 -0.041 0.000 2.483 125 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 125 Y C 1.548 177.521 175.900 0.121 0.000 1.143 125 Y CA 1.190 59.319 58.100 0.048 0.000 1.289 125 Y CB -1.153 37.368 38.460 0.100 0.000 0.983 125 Y HN 0.461 nan 8.280 nan 0.000 0.556 126 Y N -1.370 118.616 120.300 -0.523 0.000 2.666 126 Y HA 0.390 4.941 4.550 0.001 0.000 0.260 126 Y C 1.679 177.443 175.900 -0.226 0.000 1.089 126 Y CA -0.440 57.425 58.100 -0.392 0.000 1.246 126 Y CB -0.633 37.469 38.460 -0.598 0.000 1.353 126 Y HN 0.079 nan 8.280 nan 0.000 0.558 127 S N 0.174 115.622 115.700 -0.421 0.000 2.436 127 S HA 0.214 4.684 4.470 0.000 0.000 0.228 127 S C 1.935 176.474 174.600 -0.103 0.000 1.014 127 S CA 0.749 58.781 58.200 -0.280 0.000 0.950 127 S CB -0.854 62.147 63.200 -0.331 0.000 0.784 127 S HN 1.279 nan 8.310 nan 0.000 0.504 128 G N 1.664 110.421 108.800 -0.073 0.000 2.168 128 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 128 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 128 G C 0.490 175.379 174.900 -0.018 0.000 0.997 128 G CA 0.835 45.919 45.100 -0.026 0.000 0.708 128 G HN 1.996 nan 8.290 nan 0.000 0.520 129 S N -3.762 111.918 115.700 -0.032 0.000 3.533 129 S HA 0.289 4.759 4.470 0.000 0.000 0.347 129 S C 1.709 176.328 174.600 0.031 0.000 1.101 129 S CA 1.616 59.815 58.200 -0.002 0.000 1.009 129 S CB -1.573 61.638 63.200 0.019 0.000 0.916 129 S HN 2.981 nan 8.310 nan 0.000 0.496 130 G N -1.257 107.559 108.800 0.026 0.000 2.343 130 G HA2 0.656 4.616 3.960 0.000 0.000 0.289 130 G HA3 0.656 4.616 3.960 0.000 0.000 0.289 130 G C 0.338 175.282 174.900 0.073 0.000 1.295 130 G CA 0.860 46.006 45.100 0.077 0.000 0.869 130 G HN 2.384 nan 8.290 nan 0.000 0.522 131 G N -1.086 107.809 108.800 0.158 0.000 2.601 131 G HA2 0.100 4.060 3.960 0.000 0.000 0.252 131 G HA3 0.100 4.060 3.960 0.000 0.000 0.252 131 G C 1.258 176.142 174.900 -0.027 0.000 1.294 131 G CA 0.713 45.900 45.100 0.144 0.000 0.912 131 G HN 2.222 nan 8.290 nan 0.000 0.574 132 L N 0.144 121.339 121.223 -0.047 0.000 2.040 132 L HA -0.200 4.140 4.340 0.000 0.000 0.228 132 L C 3.131 179.945 176.870 -0.093 0.000 1.092 132 L CA 3.462 58.241 54.840 -0.102 0.000 0.805 132 L CB -1.023 41.011 42.059 -0.041 0.000 0.905 132 L HN 0.924 nan 8.230 nan 0.000 0.443 133 V N -1.004 118.887 119.914 -0.038 0.000 2.407 133 V HA -0.298 3.823 4.120 0.000 0.000 0.248 133 V C 2.445 178.494 176.094 -0.075 0.000 1.055 133 V CA 1.981 64.263 62.300 -0.031 0.000 1.049 133 V CB -0.609 31.191 31.823 -0.039 0.000 0.662 133 V HN 0.588 nan 8.190 nan 0.000 0.455 134 M N 0.708 120.266 119.600 -0.071 0.000 2.288 134 M HA -0.011 4.469 4.480 0.000 0.000 0.266 134 M C 1.763 178.014 176.300 -0.082 0.000 1.072 134 M CA 1.433 56.705 55.300 -0.047 0.000 1.132 134 M CB -0.745 31.868 32.600 0.022 0.000 1.386 134 M HN 0.300 nan 8.290 nan 0.000 0.432 135 N N -0.679 117.900 118.700 -0.202 0.000 2.166 135 N HA -0.108 4.632 4.740 0.000 0.000 0.186 135 N C 1.539 176.924 175.510 -0.209 0.000 1.019 135 N CA 1.952 54.786 53.050 -0.360 0.000 0.856 135 N CB -0.832 37.240 38.487 -0.691 0.000 0.993 135 N HN 0.392 nan 8.380 nan 0.000 0.426 136 T N 1.473 115.944 114.554 -0.139 0.000 2.737 136 T HA 0.067 4.417 4.350 0.000 0.000 0.265 136 T C 2.064 176.740 174.700 -0.041 0.000 1.038 136 T CA 0.582 62.641 62.100 -0.070 0.000 1.144 136 T CB -0.186 68.667 68.868 -0.025 0.000 0.866 136 T HN 0.160 nan 8.240 nan 0.000 0.434 137 I N 1.237 121.783 120.570 -0.040 0.000 2.264 137 I HA -0.190 3.980 4.170 0.000 0.000 0.248 137 I C 2.669 178.813 176.117 0.044 0.000 1.111 137 I CA 0.915 62.209 61.300 -0.010 0.000 1.382 137 I CB -0.379 37.596 38.000 -0.042 0.000 1.060 137 I HN 0.201 nan 8.210 nan 0.000 0.418 138 S N -0.024 115.688 115.700 0.020 0.000 2.348 138 S HA -0.254 4.216 4.470 0.000 0.000 0.221 138 S C 2.206 176.792 174.600 -0.023 0.000 1.033 138 S CA 1.540 59.758 58.200 0.028 0.000 1.010 138 S CB -0.692 62.504 63.200 -0.007 0.000 0.891 138 S HN 0.587 nan 8.310 nan 0.000 0.442 139 C N 1.649 120.902 119.300 -0.079 0.000 2.398 139 C HA -0.086 4.374 4.460 0.000 0.000 0.276 139 C C 2.638 177.605 174.990 -0.039 0.000 1.222 139 C CA 1.040 59.987 59.018 -0.118 0.000 1.746 139 C CB -1.380 26.301 27.740 -0.098 0.000 2.039 139 C HN 0.414 nan 8.230 nan 0.000 0.470 140 V N 0.736 120.657 119.914 0.013 0.000 2.255 140 V HA -0.228 3.893 4.120 0.000 0.000 0.247 140 V C 2.191 178.337 176.094 0.086 0.000 1.051 140 V CA 2.678 65.008 62.300 0.051 0.000 1.018 140 V CB -0.951 30.901 31.823 0.048 0.000 0.641 140 V HN 0.622 nan 8.190 nan 0.000 0.445 141 D N -0.056 120.415 120.400 0.119 0.000 2.116 141 D HA -0.200 4.440 4.640 0.000 0.000 0.193 141 D C 2.027 178.506 176.300 0.299 0.000 0.998 141 D CA 1.631 55.744 54.000 0.187 0.000 0.836 141 D CB -0.187 40.726 40.800 0.187 0.000 0.951 141 D HN 0.392 nan 8.370 nan 0.000 0.449 142 L N -0.049 121.294 121.223 0.200 0.000 2.046 142 L HA -0.113 4.227 4.340 0.000 0.000 0.208 142 L C 2.629 179.693 176.870 0.323 0.000 1.077 142 L CA 1.137 56.122 54.840 0.241 0.000 0.747 142 L CB -0.561 41.361 42.059 -0.227 0.000 0.896 142 L HN 0.101 nan 8.230 nan 0.000 0.432 143 A N 0.011 122.922 122.820 0.151 0.000 1.972 143 A HA -0.137 4.184 4.320 0.000 0.000 0.219 143 A C 2.250 179.956 177.584 0.205 0.000 1.169 143 A CA 1.331 53.472 52.037 0.174 0.000 0.635 143 A CB -0.586 18.501 19.000 0.144 0.000 0.810 143 A HN 0.365 nan 8.150 nan 0.000 0.446 144 L N -2.916 118.401 121.223 0.158 0.000 2.072 144 L HA -0.169 4.171 4.340 0.000 0.000 0.205 144 L C 2.552 179.458 176.870 0.060 0.000 1.079 144 L CA 1.120 55.991 54.840 0.052 0.000 0.752 144 L CB -0.499 41.515 42.059 -0.074 0.000 0.906 144 L HN 0.580 nan 8.230 nan 0.000 0.436 145 W N 0.694 122.092 121.300 0.162 0.000 2.363 145 W HA -0.214 4.446 4.660 0.000 0.000 0.296 145 W C 2.380 178.931 176.519 0.054 0.000 1.212 145 W CA 1.383 58.813 57.345 0.142 0.000 1.260 145 W CB -0.237 29.316 29.460 0.155 0.000 1.131 145 W HN 0.213 nan 8.180 nan 0.000 0.530 146 D N 0.040 120.661 120.400 0.368 0.000 2.097 146 D HA -0.212 4.428 4.640 0.000 0.000 0.195 146 D C 2.049 178.444 176.300 0.159 0.000 0.989 146 D CA 1.477 55.608 54.000 0.219 0.000 0.827 146 D CB -0.387 40.628 40.800 0.358 0.000 0.966 146 D HN -0.019 nan 8.370 nan 0.000 0.456 147 L N -0.297 121.041 121.223 0.191 0.000 1.989 147 L HA -0.090 4.250 4.340 0.000 0.000 0.211 147 L C 2.069 179.038 176.870 0.165 0.000 1.071 147 L CA 1.702 56.640 54.840 0.163 0.000 0.749 147 L CB -1.190 40.958 42.059 0.148 0.000 0.890 147 L HN 0.107 nan 8.230 nan 0.000 0.431 148 F N 0.736 120.672 119.950 -0.024 0.000 2.095 148 F HA -0.081 4.446 4.527 0.000 0.000 0.298 148 F C 2.235 178.018 175.800 -0.027 0.000 1.104 148 F CA 1.643 59.607 58.000 -0.060 0.000 1.232 148 F CB -1.168 37.734 39.000 -0.163 0.000 0.987 148 F HN 0.165 nan 8.300 nan 0.000 0.475 149 G N -0.166 108.600 108.800 -0.056 0.000 2.418 149 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 149 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 149 G C 1.782 176.595 174.900 -0.146 0.000 1.158 149 G CA 0.788 45.774 45.100 -0.190 0.000 0.771 149 G HN 0.369 nan 8.290 nan 0.000 0.545 150 K N -0.199 120.170 120.400 -0.051 0.000 2.217 150 K HA 0.099 4.419 4.320 0.000 0.000 0.202 150 K C 2.457 179.044 176.600 -0.022 0.000 1.051 150 K CA 0.435 56.713 56.287 -0.014 0.000 0.952 150 K CB 0.024 32.553 32.500 0.049 0.000 0.736 150 K HN 0.215 nan 8.250 nan 0.000 0.453 151 V N 0.533 120.431 119.914 -0.027 0.000 2.407 151 V HA -0.167 3.953 4.120 0.000 0.000 0.245 151 V C 2.057 178.102 176.094 -0.081 0.000 1.041 151 V CA 1.295 63.585 62.300 -0.017 0.000 1.040 151 V CB 0.045 31.895 31.823 0.046 0.000 0.671 151 V HN 0.050 nan 8.190 nan 0.000 0.455 152 V N 0.157 119.951 119.914 -0.199 0.000 2.548 152 V HA 0.162 4.283 4.120 0.000 0.000 0.249 152 V C 1.798 177.799 176.094 -0.155 0.000 1.055 152 V CA 1.612 63.771 62.300 -0.236 0.000 1.065 152 V CB -0.559 30.991 31.823 -0.455 0.000 0.681 152 V HN 0.765 nan 8.190 nan 0.000 0.462 153 G N -0.103 108.616 108.800 -0.137 0.000 2.131 153 G HA2 -0.179 3.781 3.960 0.000 0.000 0.201 153 G HA3 -0.179 3.781 3.960 0.000 0.000 0.201 153 G C -0.245 174.591 174.900 -0.107 0.000 1.000 153 G CA 0.034 45.078 45.100 -0.092 0.000 0.680 153 G HN 0.388 nan 8.290 nan 0.000 0.514 154 L N -0.266 120.866 121.223 -0.151 0.000 2.354 154 L HA 0.584 4.924 4.340 0.000 0.000 0.264 154 L C -2.353 174.413 176.870 -0.173 0.000 1.008 154 L CA -2.639 52.102 54.840 -0.166 0.000 0.819 154 L CB 2.533 44.476 42.059 -0.194 0.000 1.339 154 L HN -0.149 nan 8.230 nan 0.000 0.420 155 P HA 0.094 nan 4.420 nan 0.000 0.274 155 P C 0.773 177.962 177.300 -0.185 0.000 1.231 155 P CA -0.427 62.595 63.100 -0.131 0.000 0.790 155 P CB 0.980 32.619 31.700 -0.101 0.000 0.951 156 V N 1.992 121.776 119.914 -0.217 0.000 2.332 156 V HA -0.286 3.835 4.120 0.000 0.000 0.248 156 V C 2.100 178.169 176.094 -0.041 0.000 1.055 156 V CA 2.231 64.393 62.300 -0.231 0.000 1.038 156 V CB -1.719 29.705 31.823 -0.666 0.000 0.651 156 V HN 0.660 nan 8.190 nan 0.000 0.450 157 Y N 1.148 121.526 120.300 0.130 0.000 2.384 157 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 157 Y C 2.120 178.006 175.900 -0.023 0.000 1.152 157 Y CA 1.394 59.498 58.100 0.007 0.000 1.258 157 Y CB -0.640 37.784 38.460 -0.060 0.000 0.979 157 Y HN 0.162 nan 8.280 nan 0.000 0.549 158 K N 0.456 120.558 120.400 -0.497 0.000 2.137 158 K HA 0.089 4.409 4.320 0.000 0.000 0.202 158 K C 1.981 178.502 176.600 -0.131 0.000 1.052 158 K CA 0.996 57.058 56.287 -0.375 0.000 0.961 158 K CB -0.109 32.102 32.500 -0.482 0.000 0.741 158 K HN 0.358 nan 8.250 nan 0.000 0.452 159 L N 1.049 122.218 121.223 -0.090 0.000 2.131 159 L HA -0.149 4.191 4.340 0.000 0.000 0.210 159 L C 2.035 178.958 176.870 0.088 0.000 1.092 159 L CA 1.018 55.881 54.840 0.039 0.000 0.759 159 L CB -0.332 41.825 42.059 0.164 0.000 0.903 159 L HN 0.166 nan 8.230 nan 0.000 0.435 160 L N -0.592 120.645 121.223 0.022 0.000 2.551 160 L HA 0.030 4.370 4.340 0.000 0.000 0.228 160 L C 1.369 178.271 176.870 0.054 0.000 1.153 160 L CA 0.774 55.624 54.840 0.016 0.000 0.851 160 L CB -0.338 41.687 42.059 -0.057 0.000 0.959 160 L HN 0.520 nan 8.230 nan 0.000 0.451 161 G N -1.103 107.727 108.800 0.051 0.000 2.164 161 G HA2 0.068 4.028 3.960 0.000 0.000 0.154 161 G HA3 0.068 4.028 3.960 0.000 0.000 0.154 161 G C 0.503 175.443 174.900 0.067 0.000 1.014 161 G CA -0.338 44.796 45.100 0.057 0.000 0.683 161 G HN 0.717 nan 8.290 nan 0.000 0.500 162 G N -0.749 108.107 108.800 0.094 0.000 2.758 162 G HA2 0.439 4.399 3.960 0.000 0.000 0.686 162 G HA3 0.439 4.399 3.960 0.000 0.000 0.686 162 G C 0.383 175.399 174.900 0.193 0.000 1.389 162 G CA 0.755 45.964 45.100 0.182 0.000 0.845 162 G HN 2.116 nan 8.290 nan 0.000 0.572 163 A N -0.706 122.233 122.820 0.200 0.000 2.386 163 A HA 0.717 5.037 4.320 0.000 0.000 0.248 163 A C 1.608 179.175 177.584 -0.029 0.000 1.082 163 A CA 0.705 52.714 52.037 -0.046 0.000 0.789 163 A CB 0.935 19.777 19.000 -0.263 0.000 1.025 163 A HN 2.349 nan 8.150 nan 0.000 0.490 164 V N -0.957 118.923 119.914 -0.057 0.000 3.427 164 V HA 0.426 4.546 4.120 0.000 0.000 0.305 164 V C 0.240 176.305 176.094 -0.049 0.000 1.412 164 V CA 0.267 62.551 62.300 -0.027 0.000 1.086 164 V CB -1.650 30.175 31.823 0.003 0.000 0.964 164 V HN 0.985 nan 8.190 nan 0.000 0.439 165 R N -1.995 118.447 120.500 -0.097 0.000 2.663 165 R HA 0.494 4.834 4.340 0.000 0.000 0.267 165 R C -0.905 175.286 176.300 -0.182 0.000 1.038 165 R CA -0.580 55.455 56.100 -0.108 0.000 0.886 165 R CB 0.912 31.153 30.300 -0.099 0.000 1.249 165 R HN -0.068 nan 8.270 nan 0.000 0.463 166 D N 0.608 120.902 120.400 -0.177 0.000 2.277 166 D HA -0.053 4.587 4.640 0.000 0.000 0.208 166 D C -0.075 175.951 176.300 -0.456 0.000 0.962 166 D CA 1.381 55.197 54.000 -0.305 0.000 0.865 166 D CB 0.494 41.196 40.800 -0.164 0.000 0.939 166 D HN 0.603 nan 8.370 nan 0.000 0.510 167 E N -0.326 119.714 120.200 -0.267 0.000 2.413 167 E HA 0.448 4.798 4.350 0.000 0.000 0.277 167 E C -1.066 175.418 176.600 -0.194 0.000 0.958 167 E CA -0.782 55.484 56.400 -0.224 0.000 0.779 167 E CB 1.564 31.210 29.700 -0.090 0.000 1.278 167 E HN -0.165 nan 8.360 nan 0.000 0.456 168 I N 1.689 122.134 120.570 -0.209 0.000 2.336 168 I HA 0.196 4.366 4.170 0.000 0.000 0.292 168 I C 0.028 175.930 176.117 -0.358 0.000 0.991 168 I CA -0.672 60.425 61.300 -0.338 0.000 1.227 168 I CB 1.493 39.189 38.000 -0.507 0.000 1.366 168 I HN 0.367 nan 8.210 nan 0.000 0.466 169 Q N 5.241 124.861 119.800 -0.299 0.000 2.241 169 Q HA 0.538 4.878 4.340 0.000 0.000 0.254 169 Q C -1.392 174.484 176.000 -0.206 0.000 0.917 169 Q CA -0.414 55.309 55.803 -0.134 0.000 0.919 169 Q CB 1.972 30.701 28.738 -0.014 0.000 1.237 169 Q HN 0.420 nan 8.270 nan 0.000 0.434 170 F N 1.447 121.484 119.950 0.145 0.000 2.546 170 F HA 0.403 4.930 4.527 0.001 0.000 0.320 170 F C -0.403 175.639 175.800 0.403 0.000 1.076 170 F CA -1.067 57.100 58.000 0.279 0.000 0.928 170 F CB 1.105 40.295 39.000 0.316 0.000 1.189 170 F HN 0.446 nan 8.300 nan 0.000 0.465 171 Y N 0.695 121.308 120.300 0.522 0.000 2.528 171 Y HA 0.906 5.457 4.550 0.001 0.000 0.335 171 Y C -0.865 175.138 175.900 0.172 0.000 1.093 171 Y CA -1.867 56.389 58.100 0.259 0.000 1.134 171 Y CB 0.888 39.432 38.460 0.140 0.000 1.253 171 Y HN 0.696 nan 8.280 nan 0.000 0.478 172 A N 1.464 124.242 122.820 -0.070 0.000 2.337 172 A HA 0.696 5.017 4.320 0.000 0.000 0.329 172 A C -0.773 176.736 177.584 -0.125 0.000 1.146 172 A CA -0.831 50.944 52.037 -0.438 0.000 0.800 172 A CB 0.739 19.052 19.000 -1.147 0.000 1.220 172 A HN 0.802 nan 8.150 nan 0.000 0.472 173 T N 1.355 115.821 114.554 -0.147 0.000 2.756 173 T HA 0.689 5.039 4.350 0.000 0.000 0.290 173 T C 0.278 174.849 174.700 -0.216 0.000 0.985 173 T CA 0.365 62.450 62.100 -0.026 0.000 0.955 173 T CB 1.029 69.960 68.868 0.104 0.000 0.930 173 T HN 1.481 nan 8.240 nan 0.000 0.451 174 G N 0.818 109.359 108.800 -0.432 0.000 2.349 174 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 174 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 174 G C 0.248 174.631 174.900 -0.862 0.000 1.380 174 G CA -0.161 44.171 45.100 -1.280 0.000 0.811 174 G HN 0.577 nan 8.290 nan 0.000 0.519 175 A N -0.688 121.534 122.820 -0.996 0.000 2.169 175 A HA 0.313 4.633 4.320 0.000 0.000 0.212 175 A C 1.125 178.605 177.584 -0.174 0.000 1.153 175 A CA 0.814 52.693 52.037 -0.263 0.000 0.756 175 A CB -0.046 18.970 19.000 0.027 0.000 0.813 175 A HN 0.254 nan 8.150 nan 0.000 0.471 176 R N -0.424 119.922 120.500 -0.257 0.000 2.664 176 R HA 0.259 4.599 4.340 0.000 0.000 0.281 176 R C -2.500 173.749 176.300 -0.084 0.000 1.383 176 R CA -2.067 53.950 56.100 -0.139 0.000 1.563 176 R CB 0.090 30.305 30.300 -0.141 0.000 1.131 176 R HN 0.153 nan 8.270 nan 0.000 0.599 177 P HA -0.178 nan 4.420 nan 0.000 0.218 177 P C 0.781 178.100 177.300 0.032 0.000 1.148 177 P CA 1.266 64.451 63.100 0.141 0.000 0.822 177 P CB 0.347 32.185 31.700 0.231 0.000 0.784 178 D N -0.428 119.935 120.400 -0.061 0.000 2.144 178 D HA -0.153 4.487 4.640 0.000 0.000 0.199 178 D C 1.892 178.098 176.300 -0.156 0.000 0.984 178 D CA 1.213 55.118 54.000 -0.158 0.000 0.834 178 D CB -1.312 39.426 40.800 -0.104 0.000 0.955 178 D HN 0.203 nan 8.370 nan 0.000 0.465 179 L N 0.221 121.390 121.223 -0.091 0.000 2.109 179 L HA 0.050 4.391 4.340 0.000 0.000 0.207 179 L C 2.732 179.597 176.870 -0.009 0.000 1.086 179 L CA 0.970 55.774 54.840 -0.061 0.000 0.760 179 L CB -0.544 41.482 42.059 -0.056 0.000 0.910 179 L HN 0.073 nan 8.230 nan 0.000 0.437 180 A N 0.366 123.201 122.820 0.025 0.000 1.933 180 A HA -0.256 4.064 4.320 0.000 0.000 0.218 180 A C 2.398 180.143 177.584 0.268 0.000 1.175 180 A CA 1.946 54.103 52.037 0.200 0.000 0.628 180 A CB -0.405 18.672 19.000 0.128 0.000 0.814 180 A HN 0.333 nan 8.150 nan 0.000 0.444 181 K N -0.005 120.318 120.400 -0.129 0.000 2.057 181 K HA -0.168 4.153 4.320 0.000 0.000 0.206 181 K C 1.772 178.265 176.600 -0.179 0.000 1.050 181 K CA 1.595 57.611 56.287 -0.452 0.000 0.935 181 K CB -0.204 31.596 32.500 -1.168 0.000 0.715 181 K HN 0.614 nan 8.250 nan 0.000 0.439 182 E N 0.076 120.191 120.200 -0.141 0.000 2.265 182 E HA -0.161 4.189 4.350 0.000 0.000 0.196 182 E C 1.589 178.162 176.600 -0.045 0.000 0.996 182 E CA 1.003 57.349 56.400 -0.090 0.000 0.832 182 E CB -0.037 29.617 29.700 -0.077 0.000 0.756 182 E HN 0.431 nan 8.360 nan 0.000 0.491 183 M N -0.608 119.004 119.600 0.020 0.000 2.563 183 M HA 0.130 4.611 4.480 0.000 0.000 0.231 183 M C 1.048 177.264 176.300 -0.140 0.000 1.136 183 M CA 0.540 55.845 55.300 0.007 0.000 1.026 183 M CB 0.785 33.487 32.600 0.170 0.000 1.597 183 M HN 0.294 nan 8.290 nan 0.000 0.495 184 G N 0.558 109.302 108.800 -0.093 0.000 2.175 184 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 184 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 184 G C -0.028 174.781 174.900 -0.152 0.000 0.982 184 G CA -0.529 44.474 45.100 -0.161 0.000 0.641 184 G HN 0.361 nan 8.290 nan 0.000 0.527 185 F N 0.711 120.720 119.950 0.097 0.000 2.444 185 F HA 0.468 4.995 4.527 0.000 0.000 0.331 185 F C 2.179 178.098 175.800 0.198 0.000 1.167 185 F CA -0.061 58.033 58.000 0.157 0.000 1.262 185 F CB 0.542 39.670 39.000 0.214 0.000 1.196 185 F HN 0.127 nan 8.300 nan 0.000 0.583 186 I N -0.883 119.776 120.570 0.149 0.000 3.428 186 I HA 0.421 4.591 4.170 0.000 0.000 0.286 186 I C 0.701 176.352 176.117 -0.778 0.000 1.287 186 I CA 0.462 61.578 61.300 -0.306 0.000 1.396 186 I CB -0.617 36.998 38.000 -0.643 0.000 1.062 186 I HN 0.499 nan 8.210 nan 0.000 0.471 187 G N 0.008 108.413 108.800 -0.658 0.000 2.495 187 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 187 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 187 G C -1.506 173.076 174.900 -0.530 0.000 1.397 187 G CA -0.233 44.126 45.100 -1.234 0.000 0.790 187 G HN 0.275 nan 8.290 nan 0.000 0.486 188 G N -0.350 108.213 108.800 -0.396 0.000 2.719 188 G HA2 0.571 4.532 3.960 0.000 0.000 0.298 188 G HA3 0.571 4.532 3.960 0.000 0.000 0.298 188 G C -1.234 173.626 174.900 -0.067 0.000 1.433 188 G CA -0.564 44.525 45.100 -0.019 0.000 1.034 188 G HN 0.536 nan 8.290 nan 0.000 0.517 189 K N 2.656 123.069 120.400 0.022 0.000 2.265 189 K HA 0.612 4.933 4.320 0.000 0.000 0.267 189 K C -0.050 176.567 176.600 0.029 0.000 0.994 189 K CA -0.540 55.740 56.287 -0.011 0.000 0.860 189 K CB 0.901 33.485 32.500 0.141 0.000 1.099 189 K HN 0.456 nan 8.250 nan 0.000 0.448 190 M N 5.774 125.385 119.600 0.017 0.000 2.423 190 M HA 0.431 4.911 4.480 0.000 0.000 0.335 190 M C -2.195 174.159 176.300 0.091 0.000 1.177 190 M CA -2.100 53.235 55.300 0.058 0.000 1.038 190 M CB 1.832 34.466 32.600 0.056 0.000 1.641 190 M HN 0.460 nan 8.290 nan 0.000 0.455 191 P HA 0.234 nan 4.420 nan 0.000 0.284 191 P C -0.939 176.266 177.300 -0.159 0.000 1.258 191 P CA -0.452 62.667 63.100 0.032 0.000 0.824 191 P CB 0.884 32.618 31.700 0.057 0.000 1.038 192 T N -1.107 113.401 114.554 -0.077 0.000 2.868 192 T HA 0.214 4.565 4.350 0.000 0.000 0.292 192 T C 0.885 175.410 174.700 -0.291 0.000 1.028 192 T CA -0.220 61.845 62.100 -0.059 0.000 1.059 192 T CB 0.357 69.304 68.868 0.131 0.000 0.991 192 T HN 0.421 nan 8.240 nan 0.000 0.531 193 H N -0.420 118.638 119.070 -0.020 0.000 2.874 193 H HA 0.226 4.782 4.556 0.001 0.000 0.264 193 H C -0.596 174.331 175.328 -0.667 0.000 1.007 193 H CA -0.213 55.616 56.048 -0.365 0.000 1.207 193 H CB 0.425 29.826 29.762 -0.601 0.000 1.487 193 H HN 0.633 nan 8.280 nan 0.000 0.505 194 W N 0.112 121.535 121.300 0.205 0.000 2.975 194 W HA 0.576 5.235 4.660 -0.001 0.000 0.342 194 W C 0.381 176.918 176.519 0.029 0.000 1.168 194 W CA -0.903 56.509 57.345 0.112 0.000 1.141 194 W CB 1.161 30.667 29.460 0.077 0.000 1.445 194 W HN -0.029 nan 8.180 nan 0.000 0.560 195 G N -0.155 108.630 108.800 -0.025 0.000 3.211 195 G HA2 0.518 4.478 3.960 0.000 0.000 0.262 195 G HA3 0.518 4.478 3.960 0.000 0.000 0.262 195 G C -2.415 171.857 174.900 -1.046 0.000 1.352 195 G CA -1.351 43.482 45.100 -0.446 0.000 1.004 195 G HN 0.139 nan 8.290 nan 0.000 0.559 196 P HA -0.179 nan 4.420 nan 0.000 0.216 196 P C 1.499 178.674 177.300 -0.209 0.000 1.154 196 P CA 1.816 64.532 63.100 -0.641 0.000 0.865 196 P CB -0.075 31.477 31.700 -0.247 0.000 0.789 197 H N -1.790 117.180 119.070 -0.167 0.000 2.521 197 H HA 0.016 4.572 4.556 -0.000 0.000 0.286 197 H C 0.726 176.057 175.328 0.005 0.000 1.034 197 H CA 0.978 56.990 56.048 -0.060 0.000 1.278 197 H CB -0.993 28.735 29.762 -0.056 0.000 1.386 197 H HN 0.200 nan 8.280 nan 0.000 0.567 198 D N 0.910 121.089 120.400 -0.368 0.000 2.350 198 D HA 0.114 4.754 4.640 0.000 0.000 0.213 198 D C 1.536 177.810 176.300 -0.043 0.000 1.031 198 D CA 0.823 54.719 54.000 -0.174 0.000 0.861 198 D CB 0.468 41.199 40.800 -0.117 0.000 0.926 198 D HN 0.562 nan 8.370 nan 0.000 0.520 199 G N 2.196 111.029 108.800 0.055 0.000 2.594 199 G HA2 -0.364 3.596 3.960 0.000 0.000 0.297 199 G HA3 -0.364 3.596 3.960 0.000 0.000 0.297 199 G C 0.692 175.674 174.900 0.137 0.000 1.273 199 G CA 0.460 45.644 45.100 0.139 0.000 0.974 199 G HN 0.150 nan 8.290 nan 0.000 0.552 200 D N 0.614 121.039 120.400 0.041 0.000 2.221 200 D HA -0.005 4.635 4.640 0.000 0.000 0.204 200 D C 2.725 178.993 176.300 -0.053 0.000 0.982 200 D CA 1.855 55.850 54.000 -0.007 0.000 0.857 200 D CB -0.494 40.295 40.800 -0.017 0.000 0.934 200 D HN 0.697 nan 8.370 nan 0.000 0.475 201 A N 1.120 123.880 122.820 -0.100 0.000 1.873 201 A HA 0.009 4.330 4.320 0.000 0.000 0.215 201 A C 2.428 179.833 177.584 -0.300 0.000 1.186 201 A CA 1.885 53.798 52.037 -0.206 0.000 0.616 201 A CB -1.042 17.795 19.000 -0.272 0.000 0.823 201 A HN 0.286 nan 8.150 nan 0.000 0.442 202 G N 0.196 108.841 108.800 -0.259 0.000 2.446 202 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 202 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 202 G C 1.534 176.475 174.900 0.068 0.000 1.168 202 G CA 1.204 46.194 45.100 -0.183 0.000 0.771 202 G HN 0.470 nan 8.290 nan 0.000 0.551 203 I N 0.161 120.768 120.570 0.061 0.000 2.226 203 I HA -0.169 4.001 4.170 0.000 0.000 0.245 203 I C 2.846 178.961 176.117 -0.005 0.000 1.100 203 I CA 1.320 62.601 61.300 -0.032 0.000 1.374 203 I CB -0.268 37.635 38.000 -0.161 0.000 1.057 203 I HN 0.141 nan 8.210 nan 0.000 0.413 204 R N 1.540 122.018 120.500 -0.036 0.000 2.091 204 R HA -0.201 4.139 4.340 0.000 0.000 0.238 204 R C 2.244 178.535 176.300 -0.015 0.000 1.136 204 R CA 1.646 57.729 56.100 -0.029 0.000 0.959 204 R CB -0.039 30.226 30.300 -0.058 0.000 0.856 204 R HN 0.310 nan 8.270 nan 0.000 0.437 205 K N -0.074 120.298 120.400 -0.046 0.000 2.025 205 K HA -0.098 4.222 4.320 0.000 0.000 0.207 205 K C 1.761 178.459 176.600 0.163 0.000 1.049 205 K CA 1.435 57.739 56.287 0.027 0.000 0.933 205 K CB -0.071 32.398 32.500 -0.053 0.000 0.714 205 K HN 0.223 nan 8.250 nan 0.000 0.438 206 D N 0.662 121.210 120.400 0.247 0.000 2.178 206 D HA -0.079 4.561 4.640 0.000 0.000 0.202 206 D C 1.783 178.158 176.300 0.126 0.000 0.974 206 D CA 0.923 55.075 54.000 0.253 0.000 0.841 206 D CB 0.043 41.021 40.800 0.296 0.000 0.953 206 D HN 0.184 nan 8.370 nan 0.000 0.478 207 A N 1.069 123.940 122.820 0.084 0.000 1.898 207 A HA 0.007 4.327 4.320 0.000 0.000 0.216 207 A C 2.324 179.877 177.584 -0.052 0.000 1.181 207 A CA 1.859 53.929 52.037 0.054 0.000 0.620 207 A CB -0.583 18.474 19.000 0.096 0.000 0.819 207 A HN 0.214 nan 8.150 nan 0.000 0.442 208 A N -0.359 122.441 122.820 -0.035 0.000 1.933 208 A HA -0.159 4.161 4.320 0.000 0.000 0.218 208 A C 2.265 179.784 177.584 -0.108 0.000 1.175 208 A CA 1.934 53.915 52.037 -0.094 0.000 0.628 208 A CB -0.587 18.392 19.000 -0.035 0.000 0.814 208 A HN 0.672 nan 8.150 nan 0.000 0.444 209 M N -0.229 119.357 119.600 -0.023 0.000 2.080 209 M HA -0.146 4.334 4.480 0.000 0.000 0.260 209 M C 1.861 178.131 176.300 -0.051 0.000 1.068 209 M CA 2.272 57.574 55.300 0.003 0.000 1.109 209 M CB -0.270 32.391 32.600 0.102 0.000 1.342 209 M HN 0.177 nan 8.290 nan 0.000 0.405 210 V N 1.076 120.945 119.914 -0.075 0.000 2.407 210 V HA -0.230 3.890 4.120 0.000 0.000 0.248 210 V C 2.769 178.703 176.094 -0.268 0.000 1.055 210 V CA 1.843 64.080 62.300 -0.105 0.000 1.049 210 V CB -1.499 30.297 31.823 -0.045 0.000 0.662 210 V HN 0.682 nan 8.190 nan 0.000 0.455 211 A N 0.160 122.635 122.820 -0.574 0.000 1.933 211 A HA -0.304 4.016 4.320 0.000 0.000 0.218 211 A C 2.042 179.425 177.584 -0.336 0.000 1.175 211 A CA 2.231 53.734 52.037 -0.890 0.000 0.628 211 A CB -0.663 17.648 19.000 -1.150 0.000 0.814 211 A HN 0.617 nan 8.150 nan 0.000 0.444 212 D N -1.142 119.133 120.400 -0.208 0.000 2.097 212 D HA -0.156 4.484 4.640 0.000 0.000 0.197 212 D C 1.941 178.203 176.300 -0.063 0.000 0.984 212 D CA 1.478 55.417 54.000 -0.101 0.000 0.826 212 D CB -0.150 40.609 40.800 -0.067 0.000 0.973 212 D HN 0.211 nan 8.370 nan 0.000 0.460 213 M N 0.192 119.761 119.600 -0.051 0.000 2.213 213 M HA -0.064 4.417 4.480 0.000 0.000 0.263 213 M C 2.171 178.484 176.300 0.022 0.000 1.062 213 M CA 1.067 56.364 55.300 -0.005 0.000 1.105 213 M CB -0.816 31.799 32.600 0.024 0.000 1.385 213 M HN 0.124 nan 8.290 nan 0.000 0.417 214 R N 0.003 120.508 120.500 0.009 0.000 2.081 214 R HA -0.136 4.204 4.340 0.000 0.000 0.235 214 R C 2.065 178.393 176.300 0.047 0.000 1.131 214 R CA 1.085 57.221 56.100 0.060 0.000 0.960 214 R CB -0.541 29.811 30.300 0.088 0.000 0.856 214 R HN 0.399 nan 8.270 nan 0.000 0.436 215 E N 1.503 121.710 120.200 0.012 0.000 2.058 215 E HA -0.201 4.149 4.350 0.000 0.000 0.194 215 E C 1.554 178.154 176.600 -0.001 0.000 0.997 215 E CA 1.660 58.066 56.400 0.010 0.000 0.801 215 E CB 0.090 29.785 29.700 -0.008 0.000 0.746 215 E HN 0.279 nan 8.360 nan 0.000 0.450 216 K N -0.775 119.616 120.400 -0.015 0.000 2.228 216 K HA 0.002 4.322 4.320 0.000 0.000 0.202 216 K C 2.273 178.837 176.600 -0.060 0.000 1.051 216 K CA 1.034 57.299 56.287 -0.036 0.000 0.960 216 K CB 0.080 32.553 32.500 -0.045 0.000 0.743 216 K HN 0.177 nan 8.250 nan 0.000 0.458 217 C N 0.292 119.570 119.300 -0.038 0.000 2.634 217 C HA 0.278 4.738 4.460 0.000 0.000 0.268 217 C C 1.137 176.118 174.990 -0.014 0.000 1.322 217 C CA 0.090 59.056 59.018 -0.086 0.000 1.737 217 C CB -0.775 26.973 27.740 0.013 0.000 1.976 217 C HN 0.717 nan 8.230 nan 0.000 0.547 218 G N 0.694 109.515 108.800 0.034 0.000 2.685 218 G HA2 -0.125 3.836 3.960 0.000 0.000 0.387 218 G HA3 -0.125 3.836 3.960 0.000 0.000 0.387 218 G C 0.237 175.198 174.900 0.102 0.000 1.324 218 G CA -0.030 45.101 45.100 0.052 0.000 0.878 218 G HN 0.144 nan 8.290 nan 0.000 0.527 219 E N -0.129 120.126 120.200 0.091 0.000 2.076 219 E HA -0.037 4.313 4.350 0.000 0.000 0.190 219 E C 1.918 178.601 176.600 0.137 0.000 0.979 219 E CA 1.416 57.879 56.400 0.105 0.000 0.807 219 E CB -0.110 29.636 29.700 0.077 0.000 0.761 219 E HN 0.566 nan 8.360 nan 0.000 0.454 220 D N -0.139 120.341 120.400 0.133 0.000 2.317 220 D HA -0.073 4.567 4.640 0.000 0.000 0.211 220 D C 0.354 176.748 176.300 0.157 0.000 0.966 220 D CA 0.094 54.180 54.000 0.143 0.000 0.876 220 D CB -0.119 40.734 40.800 0.088 0.000 0.927 220 D HN 0.016 nan 8.370 nan 0.000 0.519 221 F N 2.085 122.038 119.950 0.004 0.000 2.467 221 F HA 0.125 4.653 4.527 0.001 0.000 0.362 221 F C -0.038 175.815 175.800 0.087 0.000 1.090 221 F CA -1.173 56.799 58.000 -0.048 0.000 1.202 221 F CB 0.409 39.389 39.000 -0.032 0.000 1.113 221 F HN -0.171 nan 8.300 nan 0.000 0.541 222 W N 7.624 128.574 121.300 -0.583 0.000 2.190 222 W HA 0.410 5.072 4.660 0.003 0.000 0.330 222 W C -0.774 175.389 176.519 -0.594 0.000 1.299 222 W CA -1.057 55.970 57.345 -0.530 0.000 1.215 222 W CB -0.002 29.110 29.460 -0.581 0.000 1.147 222 W HN 0.314 nan 8.180 nan 0.000 0.563 223 L N 4.053 125.172 121.223 -0.173 0.000 2.386 223 L HA 0.535 4.876 4.340 0.000 0.000 0.271 223 L C -0.451 176.206 176.870 -0.356 0.000 0.993 223 L CA -1.005 53.716 54.840 -0.198 0.000 0.819 223 L CB 1.544 43.573 42.059 -0.050 0.000 1.294 223 L HN 0.215 nan 8.230 nan 0.000 0.414 224 M N 3.756 123.107 119.600 -0.415 0.000 2.550 224 M HA 0.572 5.052 4.480 0.000 0.000 0.292 224 M C -1.136 175.007 176.300 -0.262 0.000 1.221 224 M CA -0.088 54.863 55.300 -0.582 0.000 0.873 224 M CB 2.563 34.408 32.600 -1.257 0.000 1.727 224 M HN 0.284 nan 8.290 nan 0.000 0.459 225 L N 1.149 122.282 121.223 -0.150 0.000 2.333 225 L HA 0.551 4.891 4.340 0.000 0.000 0.280 225 L C -1.129 175.819 176.870 0.130 0.000 1.004 225 L CA -0.714 54.137 54.840 0.019 0.000 0.820 225 L CB 1.870 43.962 42.059 0.056 0.000 1.247 225 L HN 0.642 nan 8.230 nan 0.000 0.416 226 D N 1.455 121.959 120.400 0.173 0.000 2.233 226 D HA 0.275 4.915 4.640 0.000 0.000 0.240 226 D C 0.117 176.565 176.300 0.247 0.000 1.074 226 D CA -0.398 53.761 54.000 0.265 0.000 0.838 226 D CB 1.576 42.560 40.800 0.307 0.000 1.124 226 D HN 0.485 nan 8.370 nan 0.000 0.475 227 C N 3.187 122.650 119.300 0.272 0.000 2.906 227 C HA 0.203 4.663 4.460 0.000 0.000 0.274 227 C C 0.360 175.535 174.990 0.308 0.000 1.257 227 C CA -0.875 58.295 59.018 0.253 0.000 1.695 227 C CB -1.995 25.878 27.740 0.221 0.000 1.958 227 C HN 0.891 nan 8.230 nan 0.000 0.619 228 W N 2.151 123.521 121.300 0.117 0.000 7.479 228 W HA -0.303 4.358 4.660 0.002 0.000 0.423 228 W C 0.901 177.432 176.519 0.020 0.000 1.709 228 W CA 0.894 58.291 57.345 0.086 0.000 1.205 228 W CB -1.432 28.070 29.460 0.070 0.000 2.942 228 W HN 0.606 nan 8.180 nan 0.000 1.617 229 M N -0.340 119.207 119.600 -0.089 0.000 2.763 229 M HA -0.383 4.098 4.480 0.000 0.000 0.178 229 M C 1.432 177.674 176.300 -0.097 0.000 0.620 229 M CA 1.607 56.801 55.300 -0.177 0.000 0.594 229 M CB -2.213 30.111 32.600 -0.460 0.000 2.167 229 M HN 0.434 nan 8.290 nan 0.000 0.512 230 S N -1.798 113.915 115.700 0.022 0.000 2.605 230 S HA 0.226 4.696 4.470 0.000 0.000 0.217 230 S C 0.485 175.087 174.600 0.003 0.000 0.958 230 S CA -0.194 58.022 58.200 0.027 0.000 0.919 230 S CB 0.386 63.650 63.200 0.107 0.000 0.780 230 S HN 0.699 nan 8.310 nan 0.000 0.507 231 Q N 0.898 120.706 119.800 0.013 0.000 2.572 231 Q HA 0.567 4.907 4.340 0.000 0.000 0.284 231 Q C -1.467 174.528 176.000 -0.007 0.000 1.091 231 Q CA -1.149 54.670 55.803 0.027 0.000 0.840 231 Q CB 0.869 29.722 28.738 0.192 0.000 1.433 231 Q HN 0.438 nan 8.270 nan 0.000 0.471 232 D N -1.407 119.013 120.400 0.034 0.000 2.553 232 D HA 0.227 4.867 4.640 0.000 0.000 0.249 232 D C 0.647 176.961 176.300 0.023 0.000 1.062 232 D CA -0.822 53.176 54.000 -0.003 0.000 1.085 232 D CB 0.541 41.342 40.800 0.002 0.000 1.350 232 D HN 0.218 nan 8.370 nan 0.000 0.575 233 V N 0.346 120.252 119.914 -0.014 0.000 2.287 233 V HA -0.262 3.858 4.120 0.000 0.000 0.248 233 V C 2.278 178.396 176.094 0.041 0.000 1.053 233 V CA 2.458 64.754 62.300 -0.007 0.000 1.027 233 V CB -1.206 30.604 31.823 -0.021 0.000 0.646 233 V HN 0.705 nan 8.190 nan 0.000 0.447 234 N N -0.533 118.200 118.700 0.056 0.000 2.084 234 N HA -0.240 4.500 4.740 0.000 0.000 0.190 234 N C 1.866 177.434 175.510 0.096 0.000 1.030 234 N CA 1.879 54.969 53.050 0.066 0.000 0.849 234 N CB -0.413 38.111 38.487 0.063 0.000 1.012 234 N HN 0.530 nan 8.380 nan 0.000 0.423 235 Y N 0.743 121.054 120.300 0.019 0.000 2.097 235 Y HA -0.130 4.420 4.550 -0.001 0.000 0.282 235 Y C 2.316 178.243 175.900 0.046 0.000 1.152 235 Y CA 2.023 60.143 58.100 0.033 0.000 1.136 235 Y CB -0.850 37.632 38.460 0.037 0.000 0.975 235 Y HN 0.201 nan 8.280 nan 0.000 0.498 236 A N -0.761 122.155 122.820 0.159 0.000 1.917 236 A HA -0.249 4.071 4.320 0.000 0.000 0.219 236 A C 2.243 179.843 177.584 0.026 0.000 1.182 236 A CA 2.525 54.612 52.037 0.083 0.000 0.633 236 A CB -1.427 17.623 19.000 0.083 0.000 0.819 236 A HN 0.531 nan 8.150 nan 0.000 0.448 237 T N -0.077 114.505 114.554 0.046 0.000 2.708 237 T HA -0.151 4.199 4.350 0.000 0.000 0.266 237 T C 1.943 176.711 174.700 0.114 0.000 1.037 237 T CA 1.820 63.978 62.100 0.098 0.000 1.146 237 T CB -0.225 68.698 68.868 0.092 0.000 0.865 237 T HN 0.579 nan 8.240 nan 0.000 0.435 238 K N 0.486 120.888 120.400 0.004 0.000 2.057 238 K HA -0.028 4.292 4.320 0.000 0.000 0.207 238 K C 2.209 178.770 176.600 -0.064 0.000 1.049 238 K CA 0.932 57.198 56.287 -0.035 0.000 0.931 238 K CB -0.406 32.026 32.500 -0.112 0.000 0.714 238 K HN 0.120 nan 8.250 nan 0.000 0.440 239 L N 1.186 122.301 121.223 -0.181 0.000 2.046 239 L HA -0.144 4.196 4.340 0.000 0.000 0.208 239 L C 2.185 179.036 176.870 -0.033 0.000 1.077 239 L CA 1.846 56.598 54.840 -0.147 0.000 0.747 239 L CB -0.700 41.242 42.059 -0.194 0.000 0.896 239 L HN 0.140 nan 8.230 nan 0.000 0.432 240 A N -1.566 121.240 122.820 -0.023 0.000 1.902 240 A HA -0.231 4.089 4.320 0.000 0.000 0.217 240 A C 2.247 179.756 177.584 -0.125 0.000 1.181 240 A CA 1.685 53.685 52.037 -0.061 0.000 0.623 240 A CB -0.948 17.999 19.000 -0.088 0.000 0.818 240 A HN 0.671 nan 8.150 nan 0.000 0.443 241 H N -0.708 118.352 119.070 -0.017 0.000 2.423 241 H HA 0.033 4.588 4.556 -0.001 0.000 0.297 241 H C 2.443 177.758 175.328 -0.022 0.000 1.075 241 H CA 1.270 57.304 56.048 -0.023 0.000 1.342 241 H CB -0.173 29.572 29.762 -0.029 0.000 1.395 241 H HN 0.534 nan 8.280 nan 0.000 0.530 242 A N 0.015 122.884 122.820 0.083 0.000 2.066 242 A HA -0.093 4.227 4.320 0.000 0.000 0.218 242 A C 2.425 180.080 177.584 0.120 0.000 1.157 242 A CA 0.984 53.066 52.037 0.074 0.000 0.670 242 A CB -0.526 18.504 19.000 0.051 0.000 0.804 242 A HN 0.436 nan 8.150 nan 0.000 0.453 243 C N -1.553 117.806 119.300 0.098 0.000 2.780 243 C HA 0.416 4.876 4.460 0.000 0.000 0.267 243 C C 2.977 178.012 174.990 0.075 0.000 1.266 243 C CA -0.153 58.977 59.018 0.187 0.000 1.709 243 C CB -0.865 26.948 27.740 0.122 0.000 1.975 243 C HN 0.713 nan 8.230 nan 0.000 0.582 244 A N 2.300 125.094 122.820 -0.044 0.000 1.940 244 A HA -0.125 4.195 4.320 0.000 0.000 0.219 244 A C 0.004 177.488 177.584 -0.167 0.000 1.176 244 A CA 1.768 53.745 52.037 -0.099 0.000 0.631 244 A CB -1.658 17.273 19.000 -0.116 0.000 0.814 244 A HN 0.446 nan 8.150 nan 0.000 0.446 245 P HA -0.100 nan 4.420 nan 0.000 0.225 245 P C 0.022 176.967 177.300 -0.591 0.000 1.148 245 P CA 0.893 63.682 63.100 -0.518 0.000 0.779 245 P CB -0.099 31.162 31.700 -0.730 0.000 0.780 246 Y N -2.332 117.966 120.300 -0.004 0.000 2.555 246 Y HA 0.278 4.828 4.550 0.000 0.000 0.259 246 Y C 0.634 176.530 175.900 -0.007 0.000 1.179 246 Y CA -0.950 57.151 58.100 0.001 0.000 1.230 246 Y CB -1.185 37.278 38.460 0.005 0.000 1.146 246 Y HN -0.130 nan 8.280 nan 0.000 0.526 247 N N 0.948 119.669 118.700 0.036 0.000 2.714 247 N HA -0.227 4.514 4.740 0.000 0.000 0.253 247 N C -0.830 174.679 175.510 -0.002 0.000 1.024 247 N CA 0.052 53.108 53.050 0.009 0.000 0.726 247 N CB -1.159 37.339 38.487 0.018 0.000 0.908 247 N HN 0.378 nan 8.380 nan 0.000 0.542 248 L N 0.766 121.988 121.223 -0.002 0.000 2.462 248 L HA 0.145 4.485 4.340 0.000 0.000 0.272 248 L C 1.644 178.451 176.870 -0.104 0.000 1.166 248 L CA 0.622 55.431 54.840 -0.051 0.000 0.880 248 L CB 0.507 42.552 42.059 -0.024 0.000 1.142 248 L HN 0.338 nan 8.230 nan 0.000 0.473 249 K N 4.300 124.575 120.400 -0.207 0.000 2.025 249 K HA -0.057 4.263 4.320 0.000 0.000 0.207 249 K C -0.544 176.052 176.600 -0.007 0.000 1.049 249 K CA 1.582 57.735 56.287 -0.223 0.000 0.933 249 K CB 0.121 32.333 32.500 -0.480 0.000 0.714 249 K HN 0.763 nan 8.250 nan 0.000 0.438 250 W N -0.902 120.319 121.300 -0.132 0.000 3.146 250 W HA 0.442 5.103 4.660 0.001 0.000 0.319 250 W C -1.990 174.512 176.519 -0.028 0.000 1.258 250 W CA -1.288 56.009 57.345 -0.080 0.000 1.189 250 W CB 0.345 29.756 29.460 -0.082 0.000 1.412 250 W HN -0.191 nan 8.180 nan 0.000 0.567 251 I N 2.800 123.602 120.570 0.388 0.000 2.382 251 I HA 0.344 4.515 4.170 0.000 0.000 0.286 251 I C -0.526 175.833 176.117 0.403 0.000 1.002 251 I CA -0.654 60.823 61.300 0.294 0.000 1.135 251 I CB 1.249 39.346 38.000 0.162 0.000 1.288 251 I HN 0.680 nan 8.210 nan 0.000 0.448 252 E N 6.678 127.146 120.200 0.447 0.000 2.191 252 E HA 0.146 4.497 4.350 0.000 0.000 0.278 252 E C -0.132 176.657 176.600 0.314 0.000 0.972 252 E CA -0.464 56.175 56.400 0.399 0.000 0.804 252 E CB 1.036 31.058 29.700 0.537 0.000 1.110 252 E HN 0.667 nan 8.360 nan 0.000 0.394 253 E N 2.913 123.289 120.200 0.293 0.000 2.183 253 E HA -0.300 4.050 4.350 0.000 0.000 0.196 253 E C -0.034 176.713 176.600 0.245 0.000 1.364 253 E CA 0.196 56.775 56.400 0.299 0.000 0.700 253 E CB -1.285 28.546 29.700 0.219 0.000 1.106 253 E HN 0.684 nan 8.360 nan 0.000 0.347 254 C N 0.566 120.005 119.300 0.232 0.000 2.432 254 C HA 0.024 4.484 4.460 0.000 0.000 0.280 254 C C 1.170 176.139 174.990 -0.035 0.000 1.353 254 C CA 0.385 59.459 59.018 0.093 0.000 1.766 254 C CB -0.683 27.087 27.740 0.051 0.000 1.924 254 C HN 0.391 nan 8.230 nan 0.000 0.509 255 L N -0.989 120.146 121.223 -0.146 0.000 2.301 255 L HA 0.468 4.808 4.340 0.000 0.000 0.264 255 L C -2.645 174.168 176.870 -0.094 0.000 1.016 255 L CA -2.188 52.513 54.840 -0.231 0.000 0.821 255 L CB 0.545 42.272 42.059 -0.552 0.000 1.346 255 L HN -0.374 nan 8.230 nan 0.000 0.429 256 P HA 0.018 nan 4.420 nan 0.000 0.267 256 P C -1.952 175.269 177.300 -0.131 0.000 1.200 256 P CA -0.811 62.177 63.100 -0.187 0.000 0.772 256 P CB 0.133 31.717 31.700 -0.193 0.000 0.855 257 P HA -0.194 nan 4.420 nan 0.000 0.219 257 P C 0.756 177.743 177.300 -0.521 0.000 1.146 257 P CA 1.655 64.481 63.100 -0.456 0.000 0.808 257 P CB 0.081 31.223 31.700 -0.929 0.000 0.779 258 Q N -0.101 119.461 119.800 -0.396 0.000 2.369 258 Q HA -0.045 4.295 4.340 0.000 0.000 0.206 258 Q C 1.397 177.189 176.000 -0.347 0.000 0.963 258 Q CA 0.820 56.395 55.803 -0.381 0.000 0.894 258 Q CB -0.824 27.809 28.738 -0.173 0.000 0.965 258 Q HN 0.476 nan 8.270 nan 0.000 0.475 259 Q N 0.225 119.890 119.800 -0.224 0.000 3.179 259 Q HA 0.021 4.361 4.340 0.000 0.000 0.328 259 Q C -0.070 175.959 176.000 0.048 0.000 1.336 259 Q CA -0.204 55.543 55.803 -0.094 0.000 0.939 259 Q CB -0.144 28.518 28.738 -0.127 0.000 1.658 259 Q HN 0.430 nan 8.270 nan 0.000 0.486 260 Y N 0.430 120.840 120.300 0.183 0.000 2.128 260 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 260 Y C 1.851 177.836 175.900 0.142 0.000 1.154 260 Y CA 1.415 59.628 58.100 0.187 0.000 1.149 260 Y CB -0.010 38.499 38.460 0.082 0.000 0.976 260 Y HN 0.354 nan 8.280 nan 0.000 0.505 261 E N -0.431 119.910 120.200 0.235 0.000 2.118 261 E HA -0.145 4.206 4.350 0.000 0.000 0.195 261 E C 2.549 179.200 176.600 0.086 0.000 0.992 261 E CA 1.252 57.731 56.400 0.132 0.000 0.804 261 E CB -0.777 28.975 29.700 0.087 0.000 0.741 261 E HN 0.500 nan 8.360 nan 0.000 0.458 262 G N -0.473 108.349 108.800 0.038 0.000 2.418 262 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 262 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 262 G C 1.222 176.084 174.900 -0.062 0.000 1.158 262 G CA 0.649 45.716 45.100 -0.055 0.000 0.771 262 G HN 0.263 nan 8.290 nan 0.000 0.545 263 Y N 0.303 120.623 120.300 0.034 0.000 2.224 263 Y HA -0.070 4.478 4.550 -0.003 0.000 0.289 263 Y C 2.990 178.913 175.900 0.039 0.000 1.146 263 Y CA 1.565 59.686 58.100 0.036 0.000 1.182 263 Y CB -0.042 38.443 38.460 0.040 0.000 0.983 263 Y HN 0.101 nan 8.280 nan 0.000 0.524 264 R N 0.520 121.136 120.500 0.194 0.000 2.081 264 R HA -0.229 4.111 4.340 0.000 0.000 0.235 264 R C 2.127 178.476 176.300 0.081 0.000 1.131 264 R CA 1.937 58.108 56.100 0.119 0.000 0.960 264 R CB -0.186 30.171 30.300 0.095 0.000 0.856 264 R HN 0.241 nan 8.270 nan 0.000 0.436 265 E N 0.571 120.808 120.200 0.062 0.000 2.047 265 E HA -0.187 4.163 4.350 0.000 0.000 0.191 265 E C 1.847 178.473 176.600 0.043 0.000 0.987 265 E CA 1.175 57.599 56.400 0.041 0.000 0.799 265 E CB -0.369 29.345 29.700 0.023 0.000 0.752 265 E HN 0.301 nan 8.360 nan 0.000 0.449 266 L N 1.050 122.296 121.223 0.037 0.000 1.989 266 L HA -0.164 4.176 4.340 0.000 0.000 0.211 266 L C 2.193 179.105 176.870 0.071 0.000 1.071 266 L CA 2.299 57.165 54.840 0.043 0.000 0.749 266 L CB -0.957 41.109 42.059 0.013 0.000 0.890 266 L HN 0.100 nan 8.230 nan 0.000 0.431 267 K N 0.134 120.588 120.400 0.090 0.000 2.074 267 K HA -0.197 4.124 4.320 0.000 0.000 0.209 267 K C 2.188 178.824 176.600 0.060 0.000 1.048 267 K CA 1.840 58.175 56.287 0.080 0.000 0.926 267 K CB -0.332 32.218 32.500 0.083 0.000 0.713 267 K HN 0.402 nan 8.250 nan 0.000 0.444 268 R N -0.295 120.239 120.500 0.057 0.000 2.152 268 R HA -0.034 4.306 4.340 0.000 0.000 0.232 268 R C 1.248 177.584 176.300 0.060 0.000 1.117 268 R CA 1.600 57.729 56.100 0.048 0.000 0.981 268 R CB -0.298 30.026 30.300 0.040 0.000 0.870 268 R HN 0.317 nan 8.270 nan 0.000 0.451 269 N N -0.088 118.657 118.700 0.075 0.000 2.280 269 N HA 0.113 4.854 4.740 0.000 0.000 0.192 269 N C -0.429 175.197 175.510 0.193 0.000 1.109 269 N CA -0.024 53.096 53.050 0.116 0.000 0.855 269 N CB 0.755 39.298 38.487 0.093 0.000 0.974 269 N HN 0.140 nan 8.380 nan 0.000 0.482 270 A N 1.532 124.412 122.820 0.099 0.000 2.445 270 A HA 0.303 4.623 4.320 0.000 0.000 0.242 270 A C -2.120 175.432 177.584 -0.054 0.000 1.075 270 A CA -0.868 51.176 52.037 0.013 0.000 0.777 270 A CB -0.138 18.868 19.000 0.011 0.000 1.013 270 A HN 0.012 nan 8.150 nan 0.000 0.493 271 P HA 0.072 nan 4.420 nan 0.000 0.265 271 P C -0.065 177.186 177.300 -0.082 0.000 1.193 271 P CA -0.042 62.888 63.100 -0.283 0.000 0.765 271 P CB 0.476 31.925 31.700 -0.419 0.000 0.823 272 V N 3.998 123.902 119.914 -0.016 0.000 2.599 272 V HA 0.234 4.354 4.120 0.000 0.000 0.300 272 V C 1.474 177.555 176.094 -0.022 0.000 1.034 272 V CA 2.212 64.508 62.300 -0.006 0.000 1.115 272 V CB -0.353 31.476 31.823 0.009 0.000 0.934 272 V HN 0.987 nan 8.190 nan 0.000 0.485 273 G N 4.855 113.644 108.800 -0.019 0.000 2.268 273 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 273 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 273 G C 0.378 175.260 174.900 -0.030 0.000 1.010 273 G CA 0.377 45.462 45.100 -0.024 0.000 0.618 273 G HN 0.912 nan 8.290 nan 0.000 0.516 274 M N 2.070 121.649 119.600 -0.034 0.000 2.185 274 M HA 0.689 5.169 4.480 0.000 0.000 0.357 274 M C 0.615 176.922 176.300 0.012 0.000 1.260 274 M CA -0.234 55.052 55.300 -0.023 0.000 1.124 274 M CB 0.451 33.019 32.600 -0.054 0.000 1.600 274 M HN 0.270 nan 8.290 nan 0.000 0.467 275 M N 3.860 123.496 119.600 0.061 0.000 2.342 275 M HA 0.457 4.937 4.480 0.000 0.000 0.332 275 M C -0.956 175.410 176.300 0.110 0.000 1.166 275 M CA -0.880 54.461 55.300 0.068 0.000 1.086 275 M CB 1.648 34.280 32.600 0.053 0.000 1.541 275 M HN 0.389 nan 8.290 nan 0.000 0.462 276 V N 1.273 121.222 119.914 0.058 0.000 2.448 276 V HA 0.595 4.715 4.120 0.000 0.000 0.295 276 V C 0.041 176.135 176.094 0.001 0.000 1.025 276 V CA -0.535 61.819 62.300 0.090 0.000 0.859 276 V CB 1.673 33.567 31.823 0.119 0.000 0.988 276 V HN 1.024 nan 8.190 nan 0.000 0.431 277 T N 1.104 115.652 114.554 -0.011 0.000 2.887 277 T HA 0.895 5.245 4.350 0.000 0.000 0.292 277 T C -0.505 174.153 174.700 -0.070 0.000 1.087 277 T CA -0.664 61.346 62.100 -0.150 0.000 1.009 277 T CB 2.169 70.783 68.868 -0.423 0.000 1.203 277 T HN 0.859 nan 8.240 nan 0.000 0.518 278 S N -1.675 113.934 115.700 -0.153 0.000 2.656 278 S HA 0.644 5.115 4.470 0.000 0.000 0.265 278 S C 0.255 174.793 174.600 -0.103 0.000 1.110 278 S CA 0.435 58.554 58.200 -0.135 0.000 0.821 278 S CB 0.812 63.724 63.200 -0.479 0.000 1.099 278 S HN 2.399 nan 8.310 nan 0.000 0.471 279 G N 1.524 110.346 108.800 0.037 0.000 2.551 279 G HA2 -0.145 3.815 3.960 0.000 0.000 0.186 279 G HA3 -0.145 3.815 3.960 0.000 0.000 0.186 279 G C 0.607 175.658 174.900 0.253 0.000 1.002 279 G CA 0.852 46.051 45.100 0.166 0.000 0.723 279 G HN 0.992 nan 8.290 nan 0.000 0.481 280 E N 0.128 120.372 120.200 0.072 0.000 2.333 280 E HA -0.074 4.277 4.350 0.000 0.000 0.198 280 E C 1.355 177.682 176.600 -0.454 0.000 1.007 280 E CA 1.308 57.596 56.400 -0.187 0.000 0.845 280 E CB -0.306 29.185 29.700 -0.348 0.000 0.766 280 E HN 0.653 nan 8.360 nan 0.000 0.507 281 H N -0.942 118.065 119.070 -0.104 0.000 2.528 281 H HA 0.283 4.839 4.556 -0.000 0.000 0.282 281 H C -0.772 174.464 175.328 -0.154 0.000 1.097 281 H CA -0.301 55.639 56.048 -0.179 0.000 1.121 281 H CB 0.295 29.862 29.762 -0.326 0.000 1.590 281 H HN 0.157 nan 8.280 nan 0.000 0.553 282 H N -0.397 118.674 119.070 0.002 0.000 2.472 282 H HA 0.563 5.119 4.556 0.000 0.000 0.335 282 H C 0.556 175.939 175.328 0.093 0.000 1.136 282 H CA -0.044 55.915 56.048 -0.148 0.000 1.264 282 H CB 1.670 31.018 29.762 -0.689 0.000 1.486 282 H HN 0.408 nan 8.280 nan 0.000 0.517 283 G N 0.277 109.193 108.800 0.193 0.000 2.563 283 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 283 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 283 G C -0.936 174.132 174.900 0.281 0.000 1.301 283 G CA -0.358 44.931 45.100 0.315 0.000 0.965 283 G HN 1.053 nan 8.290 nan 0.000 0.480 284 T N -1.503 113.239 114.554 0.312 0.000 0.541 284 T HA -0.211 4.139 4.350 0.000 0.000 0.774 284 T C 0.731 175.632 174.700 0.335 0.000 0.992 284 T CA 0.432 62.672 62.100 0.233 0.000 4.077 284 T CB -0.848 68.093 68.868 0.122 0.000 2.303 284 T HN 1.701 nan 8.240 nan 0.000 0.398 285 L N 2.013 123.372 121.223 0.227 0.000 2.042 285 L HA 0.013 4.353 4.340 0.000 0.000 0.210 285 L C 2.797 179.778 176.870 0.184 0.000 1.076 285 L CA 2.383 57.348 54.840 0.208 0.000 0.749 285 L CB -0.954 41.169 42.059 0.107 0.000 0.893 285 L HN 0.870 nan 8.230 nan 0.000 0.432 286 Q N -0.695 119.170 119.800 0.108 0.000 2.135 286 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 286 Q C 2.366 178.378 176.000 0.019 0.000 0.981 286 Q CA 2.028 57.858 55.803 0.046 0.000 0.856 286 Q CB -0.551 28.200 28.738 0.020 0.000 0.902 286 Q HN 0.509 nan 8.270 nan 0.000 0.425 287 S N -0.262 115.469 115.700 0.051 0.000 2.382 287 S HA -0.085 4.385 4.470 0.000 0.000 0.228 287 S C 1.464 175.977 174.600 -0.145 0.000 1.027 287 S CA 0.943 59.134 58.200 -0.015 0.000 0.991 287 S CB -0.296 62.934 63.200 0.051 0.000 0.823 287 S HN 0.312 nan 8.310 nan 0.000 0.469 288 F N 1.829 121.781 119.950 0.003 0.000 2.234 288 F HA 0.015 4.542 4.527 0.000 0.000 0.299 288 F C 2.574 178.313 175.800 -0.102 0.000 1.087 288 F CA 0.713 58.674 58.000 -0.064 0.000 1.340 288 F CB -0.240 38.731 39.000 -0.047 0.000 1.031 288 F HN 0.054 nan 8.300 nan 0.000 0.500 289 R N 0.647 121.176 120.500 0.049 0.000 2.073 289 R HA -0.138 4.202 4.340 0.000 0.000 0.234 289 R C 1.896 178.128 176.300 -0.113 0.000 1.134 289 R CA 2.276 58.361 56.100 -0.025 0.000 0.952 289 R CB -1.118 29.165 30.300 -0.028 0.000 0.850 289 R HN 0.182 nan 8.270 nan 0.000 0.433 290 T N 2.520 116.946 114.554 -0.213 0.000 2.708 290 T HA -0.170 4.181 4.350 0.000 0.000 0.266 290 T C 1.819 176.296 174.700 -0.371 0.000 1.037 290 T CA 1.387 63.252 62.100 -0.391 0.000 1.146 290 T CB -0.386 68.046 68.868 -0.728 0.000 0.865 290 T HN 0.185 nan 8.240 nan 0.000 0.435 291 L N 2.116 123.154 121.223 -0.308 0.000 2.042 291 L HA -0.135 4.206 4.340 0.000 0.000 0.210 291 L C 2.601 179.393 176.870 -0.131 0.000 1.076 291 L CA 2.362 57.106 54.840 -0.161 0.000 0.749 291 L CB -1.097 40.739 42.059 -0.371 0.000 0.893 291 L HN 0.384 nan 8.230 nan 0.000 0.432 292 S N -1.436 114.202 115.700 -0.103 0.000 2.382 292 S HA -0.220 4.250 4.470 0.000 0.000 0.228 292 S C 1.782 176.344 174.600 -0.064 0.000 1.027 292 S CA 1.323 59.481 58.200 -0.070 0.000 0.991 292 S CB -0.771 62.403 63.200 -0.044 0.000 0.823 292 S HN 0.660 nan 8.310 nan 0.000 0.469 293 E N 1.078 121.233 120.200 -0.075 0.000 2.478 293 E HA -0.033 4.317 4.350 0.000 0.000 0.198 293 E C 1.867 178.447 176.600 -0.033 0.000 1.046 293 E CA 1.038 57.403 56.400 -0.058 0.000 0.870 293 E CB -0.211 29.445 29.700 -0.073 0.000 0.818 293 E HN 0.924 nan 8.360 nan 0.000 0.527 294 T N -3.429 111.114 114.554 -0.019 0.000 3.085 294 T HA 0.087 4.437 4.350 0.000 0.000 0.263 294 T C 1.616 176.336 174.700 0.033 0.000 1.127 294 T CA 0.699 62.821 62.100 0.036 0.000 1.103 294 T CB 0.345 69.275 68.868 0.104 0.000 0.921 294 T HN 0.245 nan 8.240 nan 0.000 0.510 295 G N 1.927 110.728 108.800 0.002 0.000 2.195 295 G HA2 -0.207 3.754 3.960 0.000 0.000 0.224 295 G HA3 -0.207 3.754 3.960 0.000 0.000 0.224 295 G C 0.169 175.066 174.900 -0.005 0.000 0.990 295 G CA -0.202 44.899 45.100 0.002 0.000 0.639 295 G HN 1.086 nan 8.290 nan 0.000 0.514 296 I N -0.815 119.746 120.570 -0.015 0.000 2.872 296 I HA 0.428 4.598 4.170 0.000 0.000 0.291 296 I C 1.129 177.208 176.117 -0.063 0.000 1.216 296 I CA 0.539 61.819 61.300 -0.034 0.000 1.424 296 I CB 0.397 38.341 38.000 -0.094 0.000 1.351 296 I HN 0.005 nan 8.210 nan 0.000 0.592 297 D N 4.544 124.903 120.400 -0.067 0.000 2.117 297 D HA 0.144 4.784 4.640 0.000 0.000 0.198 297 D C 0.081 176.303 176.300 -0.130 0.000 0.982 297 D CA 1.523 55.472 54.000 -0.086 0.000 0.828 297 D CB 0.028 40.784 40.800 -0.074 0.000 0.967 297 D HN 0.506 nan 8.370 nan 0.000 0.464 298 I N 0.322 120.783 120.570 -0.182 0.000 2.571 298 I HA 0.228 4.398 4.170 0.000 0.000 0.289 298 I C -0.897 175.098 176.117 -0.202 0.000 1.115 298 I CA -0.612 60.556 61.300 -0.221 0.000 1.045 298 I CB 2.172 39.965 38.000 -0.344 0.000 1.238 298 I HN -0.206 nan 8.210 nan 0.000 0.424 299 M N 5.240 124.758 119.600 -0.136 0.000 2.277 299 M HA 0.377 4.857 4.480 0.000 0.000 0.350 299 M C -0.532 175.746 176.300 -0.036 0.000 1.180 299 M CA -0.247 55.022 55.300 -0.053 0.000 1.103 299 M CB 1.160 33.797 32.600 0.063 0.000 1.577 299 M HN 0.486 nan 8.290 nan 0.000 0.459 300 Q N 3.553 123.377 119.800 0.039 0.000 2.849 300 Q HA 0.319 4.659 4.340 0.000 0.000 0.289 300 Q C -2.396 173.697 176.000 0.154 0.000 1.012 300 Q CA -1.768 54.077 55.803 0.071 0.000 0.899 300 Q CB 0.606 29.390 28.738 0.076 0.000 1.235 300 Q HN 0.343 nan 8.270 nan 0.000 0.457 301 P HA -0.015 nan 4.420 nan 0.000 0.272 301 P C -0.674 176.702 177.300 0.126 0.000 1.223 301 P CA -0.029 63.133 63.100 0.103 0.000 0.784 301 P CB 1.135 32.624 31.700 -0.352 0.000 0.923 302 D N 1.308 121.798 120.400 0.150 0.000 2.344 302 D HA 0.107 4.747 4.640 0.000 0.000 0.239 302 D C 1.374 177.815 176.300 0.234 0.000 1.064 302 D CA -0.681 53.428 54.000 0.181 0.000 0.829 302 D CB 1.594 42.389 40.800 -0.009 0.000 1.129 302 D HN 0.019 nan 8.370 nan 0.000 0.506 303 V N 3.051 123.087 119.914 0.204 0.000 2.439 303 V HA -0.114 4.006 4.120 0.000 0.000 0.253 303 V C 2.033 178.216 176.094 0.148 0.000 1.074 303 V CA 1.927 64.316 62.300 0.148 0.000 1.076 303 V CB -1.010 30.881 31.823 0.113 0.000 0.664 303 V HN 0.613 nan 8.190 nan 0.000 0.461 304 G N -2.413 106.524 108.800 0.229 0.000 2.920 304 G HA2 0.044 4.004 3.960 0.000 0.000 0.208 304 G HA3 0.044 4.004 3.960 0.000 0.000 0.208 304 G C 0.815 175.755 174.900 0.068 0.000 1.159 304 G CA 0.234 45.414 45.100 0.134 0.000 0.784 304 G HN 0.652 nan 8.290 nan 0.000 0.535 305 W N -1.458 119.865 121.300 0.038 0.000 3.336 305 W HA 0.161 4.822 4.660 0.000 0.000 0.221 305 W C 2.301 178.882 176.519 0.102 0.000 1.086 305 W CA -0.136 57.239 57.345 0.051 0.000 1.457 305 W CB -0.663 28.803 29.460 0.010 0.000 0.756 305 W HN 0.172 nan 8.180 nan 0.000 0.783 306 C N -0.260 119.253 119.300 0.356 0.000 2.500 306 C HA 0.611 5.071 4.460 0.000 0.000 0.273 306 C C 1.901 177.039 174.990 0.247 0.000 1.428 306 C CA 0.951 60.171 59.018 0.337 0.000 1.766 306 C CB -0.832 27.027 27.740 0.197 0.000 1.817 306 C HN 0.597 nan 8.230 nan 0.000 0.543 307 G N -0.984 107.934 108.800 0.198 0.000 2.425 307 G HA2 0.450 4.410 3.960 0.000 0.000 0.177 307 G HA3 0.450 4.410 3.960 0.000 0.000 0.177 307 G C 0.660 175.704 174.900 0.241 0.000 0.999 307 G CA 0.387 45.621 45.100 0.224 0.000 0.723 307 G HN 2.262 nan 8.290 nan 0.000 0.491 308 G N -1.167 107.712 108.800 0.132 0.000 2.434 308 G HA2 0.254 4.214 3.960 0.000 0.000 0.671 308 G HA3 0.254 4.214 3.960 0.000 0.000 0.671 308 G C 0.490 175.409 174.900 0.032 0.000 1.280 308 G CA 0.037 45.182 45.100 0.075 0.000 0.975 308 G HN 1.459 nan 8.290 nan 0.000 0.510 309 L N 0.162 121.399 121.223 0.024 0.000 2.046 309 L HA 0.107 4.447 4.340 0.000 0.000 0.208 309 L C 2.951 179.773 176.870 -0.080 0.000 1.077 309 L CA 3.548 58.357 54.840 -0.052 0.000 0.747 309 L CB -1.048 40.880 42.059 -0.217 0.000 0.896 309 L HN 0.828 nan 8.230 nan 0.000 0.432 310 T N -0.888 113.633 114.554 -0.055 0.000 2.699 310 T HA -0.188 4.162 4.350 0.000 0.000 0.268 310 T C 1.678 176.335 174.700 -0.071 0.000 1.036 310 T CA 2.072 64.132 62.100 -0.066 0.000 1.147 310 T CB -0.451 68.205 68.868 -0.353 0.000 0.862 310 T HN 0.482 nan 8.240 nan 0.000 0.446 311 T N 1.873 116.387 114.554 -0.067 0.000 2.851 311 T HA 0.087 4.437 4.350 0.000 0.000 0.262 311 T C 1.883 176.563 174.700 -0.033 0.000 1.043 311 T CA 0.486 62.611 62.100 0.042 0.000 1.140 311 T CB -0.391 68.562 68.868 0.143 0.000 0.872 311 T HN 0.142 nan 8.240 nan 0.000 0.446 312 L N 1.762 122.967 121.223 -0.030 0.000 2.043 312 L HA -0.071 4.269 4.340 0.000 0.000 0.212 312 L C 2.297 179.148 176.870 -0.031 0.000 1.075 312 L CA 1.593 56.409 54.840 -0.041 0.000 0.752 312 L CB -0.714 41.385 42.059 0.067 0.000 0.891 312 L HN 0.073 nan 8.230 nan 0.000 0.432 313 V N -0.325 119.614 119.914 0.042 0.000 2.626 313 V HA -0.234 3.887 4.120 0.000 0.000 0.252 313 V C 2.396 178.423 176.094 -0.112 0.000 1.067 313 V CA 1.899 64.219 62.300 0.034 0.000 1.081 313 V CB -0.699 31.182 31.823 0.097 0.000 0.686 313 V HN 0.542 nan 8.190 nan 0.000 0.468 314 E N -0.027 120.124 120.200 -0.080 0.000 2.112 314 E HA -0.057 4.293 4.350 0.000 0.000 0.190 314 E C 2.185 178.699 176.600 -0.144 0.000 0.979 314 E CA 0.940 57.291 56.400 -0.080 0.000 0.814 314 E CB -0.097 29.592 29.700 -0.019 0.000 0.762 314 E HN 0.532 nan 8.360 nan 0.000 0.460 315 I N 1.517 121.966 120.570 -0.202 0.000 2.226 315 I HA -0.259 3.912 4.170 0.000 0.000 0.245 315 I C 2.588 178.520 176.117 -0.308 0.000 1.100 315 I CA 0.901 62.035 61.300 -0.278 0.000 1.374 315 I CB -0.345 37.353 38.000 -0.503 0.000 1.057 315 I HN 0.079 nan 8.210 nan 0.000 0.413 316 A N 0.900 123.458 122.820 -0.436 0.000 1.908 316 A HA -0.193 4.127 4.320 0.000 0.000 0.218 316 A C 2.557 179.889 177.584 -0.420 0.000 1.181 316 A CA 1.961 53.624 52.037 -0.623 0.000 0.627 316 A CB -0.794 17.335 19.000 -1.451 0.000 0.818 316 A HN 0.442 nan 8.150 nan 0.000 0.445 317 A N 0.646 123.275 122.820 -0.318 0.000 1.902 317 A HA -0.088 4.232 4.320 0.000 0.000 0.217 317 A C 2.134 179.635 177.584 -0.139 0.000 1.181 317 A CA 1.522 53.443 52.037 -0.195 0.000 0.623 317 A CB -0.792 18.130 19.000 -0.131 0.000 0.818 317 A HN 0.935 nan 8.150 nan 0.000 0.443 318 I N -2.891 117.603 120.570 -0.126 0.000 2.439 318 I HA -0.025 4.145 4.170 0.000 0.000 0.251 318 I C 2.389 178.451 176.117 -0.093 0.000 1.139 318 I CA 1.294 62.542 61.300 -0.087 0.000 1.438 318 I CB -0.654 37.312 38.000 -0.058 0.000 1.085 318 I HN 0.180 nan 8.210 nan 0.000 0.427 319 A N 1.944 124.689 122.820 -0.124 0.000 1.898 319 A HA -0.210 4.111 4.320 0.000 0.000 0.216 319 A C 2.523 180.041 177.584 -0.110 0.000 1.181 319 A CA 1.955 53.921 52.037 -0.118 0.000 0.620 319 A CB -0.590 18.320 19.000 -0.151 0.000 0.819 319 A HN 0.504 nan 8.150 nan 0.000 0.442 320 K N 0.450 120.772 120.400 -0.130 0.000 2.057 320 K HA -0.146 4.175 4.320 0.000 0.000 0.207 320 K C 2.218 178.775 176.600 -0.073 0.000 1.049 320 K CA 1.717 57.942 56.287 -0.103 0.000 0.931 320 K CB -0.209 32.220 32.500 -0.118 0.000 0.714 320 K HN 0.592 nan 8.250 nan 0.000 0.440 321 S N 0.357 116.015 115.700 -0.071 0.000 2.442 321 S HA -0.122 4.348 4.470 0.000 0.000 0.236 321 S C 1.649 176.222 174.600 -0.045 0.000 1.007 321 S CA 0.788 58.957 58.200 -0.052 0.000 0.965 321 S CB -0.244 62.927 63.200 -0.048 0.000 0.773 321 S HN 0.351 nan 8.310 nan 0.000 0.504 322 R N 0.574 121.043 120.500 -0.052 0.000 2.317 322 R HA 0.294 4.634 4.340 0.000 0.000 0.208 322 R C 1.393 177.667 176.300 -0.043 0.000 0.914 322 R CA 0.366 56.439 56.100 -0.045 0.000 1.060 322 R CB -0.122 30.148 30.300 -0.050 0.000 1.015 322 R HN 0.555 nan 8.270 nan 0.000 0.498 323 G N 1.575 110.348 108.800 -0.046 0.000 2.176 323 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 323 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 323 G C -0.190 174.682 174.900 -0.045 0.000 1.024 323 G CA 0.079 45.156 45.100 -0.039 0.000 0.755 323 G HN 0.345 nan 8.290 nan 0.000 0.507 324 Q N -1.034 118.729 119.800 -0.062 0.000 2.297 324 Q HA 0.736 5.076 4.340 0.000 0.000 0.268 324 Q C 0.546 176.490 176.000 -0.094 0.000 1.045 324 Q CA -0.981 54.779 55.803 -0.073 0.000 0.861 324 Q CB 1.732 30.423 28.738 -0.078 0.000 1.344 324 Q HN 0.329 nan 8.270 nan 0.000 0.452 325 L N 0.817 121.978 121.223 -0.103 0.000 2.418 325 L HA 0.518 4.858 4.340 0.000 0.000 0.265 325 L C -0.335 176.434 176.870 -0.168 0.000 1.143 325 L CA -0.746 54.013 54.840 -0.135 0.000 0.809 325 L CB 0.898 42.869 42.059 -0.147 0.000 1.124 325 L HN 0.281 nan 8.230 nan 0.000 0.456 326 V N 3.216 123.020 119.914 -0.183 0.000 2.531 326 V HA 0.485 4.606 4.120 0.000 0.000 0.301 326 V C -0.609 175.386 176.094 -0.165 0.000 1.034 326 V CA -0.339 61.856 62.300 -0.176 0.000 0.865 326 V CB 2.080 33.777 31.823 -0.211 0.000 0.995 326 V HN 0.424 nan 8.190 nan 0.000 0.424 327 V N 8.622 128.442 119.914 -0.157 0.000 2.320 327 V HA 0.377 4.497 4.120 0.000 0.000 0.268 327 V C -2.347 173.761 176.094 0.023 0.000 1.021 327 V CA -1.583 60.643 62.300 -0.124 0.000 0.813 327 V CB 1.115 32.807 31.823 -0.217 0.000 1.054 327 V HN 0.777 nan 8.190 nan 0.000 0.444 328 P HA -0.021 nan 4.420 nan 0.000 0.269 328 P C 0.132 177.554 177.300 0.202 0.000 1.211 328 P CA 0.220 63.403 63.100 0.139 0.000 0.781 328 P CB 0.344 32.140 31.700 0.160 0.000 0.877 329 H N 1.145 120.290 119.070 0.126 0.000 2.771 329 H HA 0.118 4.674 4.556 -0.000 0.000 0.364 329 H C 0.448 175.866 175.328 0.150 0.000 1.133 329 H CA 0.253 56.384 56.048 0.139 0.000 1.423 329 H CB 0.423 30.229 29.762 0.073 0.000 1.425 329 H HN 0.487 nan 8.280 nan 0.000 0.606 330 G N 2.045 110.660 108.800 -0.308 0.000 2.356 330 G HA2 0.174 4.135 3.960 0.000 0.000 0.273 330 G HA3 0.174 4.135 3.960 0.000 0.000 0.273 330 G C -0.187 174.738 174.900 0.042 0.000 1.213 330 G CA -0.330 44.725 45.100 -0.075 0.000 0.955 330 G HN 0.538 nan 8.290 nan 0.000 0.454 331 S N 1.644 117.428 115.700 0.141 0.000 2.809 331 S HA 0.433 4.903 4.470 0.000 0.000 0.248 331 S C 0.803 175.541 174.600 0.229 0.000 1.071 331 S CA 0.278 58.635 58.200 0.262 0.000 1.059 331 S CB 0.039 63.463 63.200 0.373 0.000 0.923 331 S HN 1.100 nan 8.310 nan 0.000 0.516 332 S N 1.268 116.932 115.700 -0.059 0.000 3.525 332 S HA -0.260 4.210 4.470 0.000 0.000 0.629 332 S C 1.525 175.708 174.600 -0.694 0.000 2.621 332 S CA 1.494 59.562 58.200 -0.219 0.000 3.752 332 S CB -1.390 61.938 63.200 0.213 0.000 0.260 332 S HN 1.121 nan 8.310 nan 0.000 1.214 333 V N 0.187 119.906 119.914 -0.326 0.000 2.568 333 V HA -0.111 4.009 4.120 0.000 0.000 0.253 333 V C 1.916 177.935 176.094 -0.125 0.000 1.072 333 V CA 2.703 64.934 62.300 -0.115 0.000 1.084 333 V CB -1.602 30.175 31.823 -0.077 0.000 0.676 333 V HN 0.736 nan 8.190 nan 0.000 0.469 334 Y N 1.439 121.629 120.300 -0.183 0.000 2.274 334 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 334 Y C 2.935 178.801 175.900 -0.057 0.000 1.145 334 Y CA 1.522 59.374 58.100 -0.413 0.000 1.203 334 Y CB -0.863 37.330 38.460 -0.447 0.000 0.984 334 Y HN 0.266 nan 8.280 nan 0.000 0.533 335 S N -1.543 114.203 115.700 0.077 0.000 2.404 335 S HA -0.095 4.375 4.470 0.000 0.000 0.223 335 S C 1.649 176.327 174.600 0.130 0.000 1.040 335 S CA 0.542 58.800 58.200 0.096 0.000 0.957 335 S CB -0.245 63.017 63.200 0.103 0.000 0.826 335 S HN 0.470 nan 8.310 nan 0.000 0.491 336 H N 1.687 120.866 119.070 0.181 0.000 2.319 336 H HA -0.089 4.467 4.556 0.000 0.000 0.297 336 H C 1.975 177.288 175.328 -0.026 0.000 1.097 336 H CA 1.659 57.762 56.048 0.092 0.000 1.285 336 H CB -0.970 28.863 29.762 0.119 0.000 1.368 336 H HN 0.531 nan 8.280 nan 0.000 0.495 337 H N -0.140 119.048 119.070 0.197 0.000 2.456 337 H HA 0.028 4.584 4.556 0.000 0.000 0.296 337 H C 2.122 177.416 175.328 -0.056 0.000 1.079 337 H CA 0.892 57.018 56.048 0.130 0.000 1.322 337 H CB 0.190 30.088 29.762 0.227 0.000 1.388 337 H HN 0.391 nan 8.280 nan 0.000 0.538 338 A N 0.873 123.667 122.820 -0.042 0.000 1.850 338 A HA -0.069 4.251 4.320 0.000 0.000 0.212 338 A C 2.655 179.652 177.584 -0.979 0.000 1.208 338 A CA 1.251 53.013 52.037 -0.458 0.000 0.609 338 A CB -0.900 17.923 19.000 -0.295 0.000 0.860 338 A HN 0.266 nan 8.150 nan 0.000 0.448 339 V N -1.402 118.163 119.914 -0.581 0.000 2.594 339 V HA -0.154 3.966 4.120 0.000 0.000 0.253 339 V C 2.117 178.006 176.094 -0.343 0.000 1.069 339 V CA 1.985 64.008 62.300 -0.461 0.000 1.082 339 V CB -0.780 30.968 31.823 -0.125 0.000 0.680 339 V HN 0.464 nan 8.190 nan 0.000 0.469 340 I N 1.945 122.326 120.570 -0.316 0.000 2.830 340 I HA -0.134 4.036 4.170 0.000 0.000 0.263 340 I C 2.292 178.267 176.117 -0.238 0.000 1.230 340 I CA 1.676 62.803 61.300 -0.288 0.000 1.480 340 I CB -0.004 37.756 38.000 -0.400 0.000 1.095 340 I HN 0.640 nan 8.210 nan 0.000 0.455 341 T N -2.418 111.971 114.554 -0.274 0.000 3.060 341 T HA 0.134 4.484 4.350 0.000 0.000 0.249 341 T C 0.337 175.072 174.700 0.059 0.000 1.079 341 T CA -0.257 61.771 62.100 -0.119 0.000 1.013 341 T CB -0.305 68.504 68.868 -0.097 0.000 0.975 341 T HN -0.034 nan 8.240 nan 0.000 0.518 342 F N 3.741 123.661 119.950 -0.049 0.000 2.390 342 F HA 0.388 4.916 4.527 0.002 0.000 0.361 342 F C 1.883 177.646 175.800 -0.061 0.000 1.124 342 F CA -1.778 56.188 58.000 -0.056 0.000 1.149 342 F CB 0.897 39.854 39.000 -0.071 0.000 1.160 342 F HN 0.171 nan 8.300 nan 0.000 0.501 343 T N -1.768 112.870 114.554 0.139 0.000 2.977 343 T HA -0.186 4.164 4.350 0.000 0.000 0.271 343 T C 1.485 176.205 174.700 0.033 0.000 1.105 343 T CA 1.291 63.425 62.100 0.057 0.000 1.116 343 T CB -0.209 68.679 68.868 0.034 0.000 0.878 343 T HN 0.331 nan 8.240 nan 0.000 0.509 344 N N 0.975 119.695 118.700 0.033 0.000 2.398 344 N HA 0.072 4.812 4.740 0.000 0.000 0.188 344 N C -0.447 175.033 175.510 -0.049 0.000 1.122 344 N CA 0.328 53.357 53.050 -0.035 0.000 0.866 344 N CB 0.136 38.551 38.487 -0.121 0.000 0.970 344 N HN 0.392 nan 8.380 nan 0.000 0.462 345 T N 1.550 116.107 114.554 0.005 0.000 3.241 345 T HA 0.231 4.582 4.350 0.000 0.000 0.387 345 T C -2.136 172.495 174.700 -0.115 0.000 1.451 345 T CA -1.131 60.916 62.100 -0.088 0.000 1.363 345 T CB 1.879 70.773 68.868 0.043 0.000 1.074 345 T HN 0.092 nan 8.240 nan 0.000 0.598 346 P HA 0.053 nan 4.420 nan 0.000 0.234 346 P C -0.089 177.331 177.300 0.201 0.000 1.167 346 P CA 0.482 63.620 63.100 0.063 0.000 0.763 346 P CB -0.198 31.624 31.700 0.204 0.000 0.835 347 F N -3.648 116.368 119.950 0.110 0.000 2.741 347 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 347 F C -0.784 175.073 175.800 0.095 0.000 1.149 347 F CA -1.328 56.732 58.000 0.100 0.000 0.930 347 F CB 0.581 39.774 39.000 0.321 0.000 1.312 347 F HN -0.320 nan 8.300 nan 0.000 0.450 348 S N -0.630 115.174 115.700 0.174 0.000 2.806 348 S HA 0.559 5.029 4.470 0.000 0.000 0.306 348 S C -1.836 172.904 174.600 0.234 0.000 1.167 348 S CA -0.609 57.666 58.200 0.126 0.000 0.847 348 S CB 1.829 64.953 63.200 -0.128 0.000 1.216 348 S HN 0.949 nan 8.310 nan 0.000 0.532 349 E N 0.349 120.657 120.200 0.181 0.000 2.195 349 E HA 0.540 4.890 4.350 0.000 0.000 0.271 349 E C -1.920 174.802 176.600 0.202 0.000 0.923 349 E CA -0.590 55.692 56.400 -0.197 0.000 0.790 349 E CB 1.242 30.762 29.700 -0.301 0.000 1.155 349 E HN 0.444 nan 8.360 nan 0.000 0.402 350 F N 4.981 124.846 119.950 -0.142 0.000 2.536 350 F HA 0.348 4.875 4.527 0.000 0.000 0.322 350 F C -1.684 173.995 175.800 -0.200 0.000 1.144 350 F CA -1.069 56.847 58.000 -0.140 0.000 0.924 350 F CB 1.277 40.175 39.000 -0.169 0.000 1.181 350 F HN 0.431 nan 8.300 nan 0.000 0.438 351 L N 7.039 127.808 121.223 -0.757 0.000 2.290 351 L HA 0.416 4.756 4.340 0.000 0.000 0.284 351 L C -0.562 175.954 176.870 -0.590 0.000 1.078 351 L CA -0.168 54.373 54.840 -0.498 0.000 0.815 351 L CB 0.755 42.629 42.059 -0.308 0.000 1.162 351 L HN 0.540 nan 8.230 nan 0.000 0.435 352 M N 5.139 124.600 119.600 -0.231 0.000 2.725 352 M HA 0.121 4.602 4.480 0.000 0.000 0.322 352 M C 1.105 177.499 176.300 0.157 0.000 1.393 352 M CA 0.030 55.269 55.300 -0.102 0.000 1.452 352 M CB -0.397 32.082 32.600 -0.202 0.000 1.242 352 M HN 0.759 nan 8.290 nan 0.000 0.487 353 T N -2.181 112.426 114.554 0.088 0.000 3.284 353 T HA 0.037 4.387 4.350 0.000 0.000 0.252 353 T C 0.815 175.682 174.700 0.279 0.000 1.144 353 T CA -0.152 62.080 62.100 0.221 0.000 1.021 353 T CB -0.116 68.797 68.868 0.075 0.000 0.984 353 T HN 0.442 nan 8.240 nan 0.000 0.545 354 S N 1.837 117.655 115.700 0.196 0.000 2.513 354 S HA 0.331 4.801 4.470 0.000 0.000 0.276 354 S C -1.545 173.007 174.600 -0.080 0.000 1.254 354 S CA -1.690 56.550 58.200 0.065 0.000 1.053 354 S CB 1.173 64.390 63.200 0.029 0.000 0.958 354 S HN 0.008 nan 8.310 nan 0.000 0.491 355 P HA -0.140 nan 4.420 nan 0.000 0.218 355 P C 0.606 177.803 177.300 -0.171 0.000 1.152 355 P CA 1.210 63.896 63.100 -0.691 0.000 0.857 355 P CB 0.188 31.717 31.700 -0.285 0.000 0.787 356 D N -2.997 117.350 120.400 -0.089 0.000 2.474 356 D HA 0.039 4.679 4.640 0.000 0.000 0.213 356 D C -0.639 175.578 176.300 -0.139 0.000 1.120 356 D CA -0.026 53.939 54.000 -0.059 0.000 0.836 356 D CB 0.364 41.140 40.800 -0.041 0.000 1.019 356 D HN -0.046 nan 8.370 nan 0.000 0.507 357 C N 0.726 119.930 119.300 -0.160 0.000 3.443 357 C HA -0.102 4.358 4.460 0.000 0.000 0.300 357 C C 1.257 176.182 174.990 -0.108 0.000 1.072 357 C CA 0.398 59.291 59.018 -0.208 0.000 2.449 357 C CB -2.616 24.854 27.740 -0.449 0.000 1.474 357 C HN 0.298 nan 8.230 nan 0.000 0.523 358 S N -2.109 113.567 115.700 -0.039 0.000 2.546 358 S HA 0.170 4.640 4.470 0.000 0.000 0.282 358 S C 0.486 175.103 174.600 0.028 0.000 1.074 358 S CA 0.610 58.804 58.200 -0.010 0.000 1.254 358 S CB 0.833 64.022 63.200 -0.018 0.000 1.103 358 S HN 0.973 nan 8.310 nan 0.000 0.589 359 T N 0.469 115.051 114.554 0.047 0.000 2.924 359 T HA 0.652 5.002 4.350 0.000 0.000 0.291 359 T C -0.423 174.354 174.700 0.128 0.000 1.045 359 T CA -0.832 61.309 62.100 0.069 0.000 1.015 359 T CB 1.116 70.015 68.868 0.053 0.000 1.103 359 T HN -0.114 nan 8.240 nan 0.000 0.496 360 M N 2.883 122.554 119.600 0.120 0.000 2.435 360 M HA 0.320 4.800 4.480 0.000 0.000 0.344 360 M C 0.153 176.559 176.300 0.176 0.000 1.329 360 M CA -0.116 55.284 55.300 0.166 0.000 1.320 360 M CB -0.240 32.376 32.600 0.027 0.000 1.309 360 M HN 0.707 nan 8.290 nan 0.000 0.451 361 R N 3.917 124.563 120.500 0.244 0.000 2.460 361 R HA 0.553 4.893 4.340 0.000 0.000 0.303 361 R C -2.642 173.802 176.300 0.241 0.000 0.968 361 R CA -1.413 54.799 56.100 0.186 0.000 0.889 361 R CB 1.353 31.732 30.300 0.131 0.000 1.123 361 R HN 0.207 nan 8.270 nan 0.000 0.455 362 P HA -0.076 nan 4.420 nan 0.000 0.264 362 P C -0.088 177.284 177.300 0.119 0.000 1.183 362 P CA 0.214 63.438 63.100 0.206 0.000 0.763 362 P CB 0.703 32.509 31.700 0.176 0.000 0.807 363 Q N 2.068 121.890 119.800 0.038 0.000 2.061 363 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 363 Q C 0.635 176.503 176.000 -0.220 0.000 0.984 363 Q CA 1.695 57.362 55.803 -0.226 0.000 0.846 363 Q CB -0.207 28.273 28.738 -0.430 0.000 0.902 363 Q HN 0.423 nan 8.270 nan 0.000 0.421 364 F N 0.868 120.882 119.950 0.107 0.000 2.664 364 F HA 0.161 4.687 4.527 -0.000 0.000 0.301 364 F C 0.018 175.888 175.800 0.117 0.000 1.126 364 F CA -0.453 57.623 58.000 0.126 0.000 1.373 364 F CB -0.137 38.962 39.000 0.166 0.000 1.042 364 F HN 0.047 nan 8.300 nan 0.000 0.535 365 D N 1.910 122.442 120.400 0.219 0.000 2.488 365 D HA 0.003 4.643 4.640 0.000 0.000 0.238 365 D C -1.455 174.936 176.300 0.153 0.000 1.138 365 D CA -0.872 53.230 54.000 0.171 0.000 0.873 365 D CB 0.915 41.792 40.800 0.128 0.000 1.183 365 D HN 0.026 nan 8.370 nan 0.000 0.458 366 P HA 0.109 nan 4.420 nan 0.000 0.274 366 P C 1.153 178.522 177.300 0.115 0.000 1.352 366 P CA -0.224 62.944 63.100 0.113 0.000 0.947 366 P CB 0.228 31.974 31.700 0.075 0.000 1.437 367 I N -0.012 120.646 120.570 0.147 0.000 2.335 367 I HA -0.124 4.046 4.170 0.000 0.000 0.251 367 I C 0.424 176.635 176.117 0.157 0.000 1.129 367 I CA 1.201 62.578 61.300 0.129 0.000 1.402 367 I CB -0.302 37.793 38.000 0.158 0.000 1.069 367 I HN -0.143 nan 8.210 nan 0.000 0.424 368 L N 0.778 122.130 121.223 0.216 0.000 2.295 368 L HA 0.388 4.728 4.340 0.000 0.000 0.285 368 L C -0.547 176.432 176.870 0.183 0.000 1.035 368 L CA -0.114 54.873 54.840 0.244 0.000 0.806 368 L CB 1.309 43.535 42.059 0.277 0.000 1.214 368 L HN -0.075 nan 8.230 nan 0.000 0.426 369 L N 3.960 125.285 121.223 0.170 0.000 2.307 369 L HA 0.388 4.728 4.340 0.000 0.000 0.282 369 L C 0.671 177.621 176.870 0.132 0.000 1.051 369 L CA -0.587 54.326 54.840 0.122 0.000 0.804 369 L CB 0.815 42.923 42.059 0.082 0.000 1.197 369 L HN 0.764 nan 8.230 nan 0.000 0.431 370 N N 1.350 120.115 118.700 0.109 0.000 2.776 370 N HA -0.221 4.519 4.740 0.000 0.000 0.249 370 N C 0.052 175.635 175.510 0.122 0.000 1.111 370 N CA 0.810 53.922 53.050 0.104 0.000 0.711 370 N CB -0.692 37.855 38.487 0.099 0.000 1.065 370 N HN 0.758 nan 8.380 nan 0.000 0.556 371 E N 0.861 121.145 120.200 0.139 0.000 2.324 371 E HA 0.172 4.522 4.350 0.000 0.000 0.271 371 E C -1.946 174.740 176.600 0.144 0.000 1.028 371 E CA -1.371 55.125 56.400 0.160 0.000 0.890 371 E CB 0.640 30.458 29.700 0.197 0.000 1.004 371 E HN 0.246 nan 8.360 nan 0.000 0.431 372 P HA 0.109 nan 4.420 nan 0.000 0.276 372 P C -0.899 176.446 177.300 0.076 0.000 1.252 372 P CA -0.420 62.736 63.100 0.093 0.000 0.802 372 P CB 1.150 32.901 31.700 0.084 0.000 1.035 373 V N -3.335 116.553 119.914 -0.044 0.000 3.078 373 V HA 0.617 4.737 4.120 0.000 0.000 0.311 373 V C -2.924 172.935 176.094 -0.392 0.000 1.138 373 V CA -2.952 59.225 62.300 -0.205 0.000 1.007 373 V CB 1.090 32.830 31.823 -0.139 0.000 1.045 373 V HN 0.298 nan 8.190 nan 0.000 0.432 374 P HA 0.425 nan 4.420 nan 0.000 0.271 374 P C -0.980 176.044 177.300 -0.460 0.000 1.218 374 P CA -0.074 62.640 63.100 -0.643 0.000 0.780 374 P CB 0.983 32.104 31.700 -0.965 0.000 0.901 375 V N 4.181 123.901 119.914 -0.324 0.000 2.483 375 V HA 0.268 4.389 4.120 0.000 0.000 0.297 375 V C 0.113 176.057 176.094 -0.249 0.000 1.027 375 V CA -0.551 61.597 62.300 -0.252 0.000 0.855 375 V CB 1.034 32.761 31.823 -0.161 0.000 0.995 375 V HN 0.661 nan 8.190 nan 0.000 0.424 376 N N 3.832 122.362 118.700 -0.284 0.000 2.747 376 N HA -0.193 4.547 4.740 0.000 0.000 0.249 376 N C 1.113 176.429 175.510 -0.323 0.000 1.107 376 N CA 1.536 54.434 53.050 -0.254 0.000 0.707 376 N CB -1.079 37.315 38.487 -0.156 0.000 1.054 376 N HN 1.587 nan 8.380 nan 0.000 0.555 377 G N -0.872 107.585 108.800 -0.572 0.000 2.153 377 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 377 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 377 G C 0.088 174.919 174.900 -0.116 0.000 0.994 377 G CA 0.953 45.677 45.100 -0.626 0.000 0.698 377 G HN 0.686 nan 8.290 nan 0.000 0.521 378 R N -1.297 119.147 120.500 -0.094 0.000 2.799 378 R HA 0.788 5.128 4.340 0.000 0.000 0.270 378 R C -0.909 175.415 176.300 0.039 0.000 1.010 378 R CA -1.062 55.090 56.100 0.087 0.000 0.916 378 R CB 1.647 31.948 30.300 0.002 0.000 1.228 378 R HN 0.135 nan 8.270 nan 0.000 0.469 379 I N 1.482 122.119 120.570 0.112 0.000 2.497 379 I HA 0.212 4.382 4.170 0.000 0.000 0.284 379 I C -0.263 175.844 176.117 -0.018 0.000 1.060 379 I CA -0.710 60.596 61.300 0.010 0.000 1.071 379 I CB 1.656 39.631 38.000 -0.042 0.000 1.216 379 I HN 0.505 nan 8.210 nan 0.000 0.442 380 H N 6.755 125.771 119.070 -0.090 0.000 2.690 380 H HA 0.123 4.679 4.556 0.001 0.000 0.365 380 H C 0.708 175.957 175.328 -0.132 0.000 1.142 380 H CA 0.341 56.329 56.048 -0.100 0.000 1.417 380 H CB 1.613 31.331 29.762 -0.073 0.000 1.446 380 H HN 0.683 nan 8.280 nan 0.000 0.599 381 K N 0.946 121.006 120.400 -0.567 0.000 2.211 381 K HA -0.131 4.189 4.320 0.000 0.000 0.203 381 K C 1.839 178.402 176.600 -0.060 0.000 1.050 381 K CA 1.443 57.479 56.287 -0.419 0.000 0.945 381 K CB -0.084 32.068 32.500 -0.581 0.000 0.732 381 K HN 0.465 nan 8.250 nan 0.000 0.451 382 S N 1.180 117.028 115.700 0.247 0.000 2.419 382 S HA -0.120 4.351 4.470 0.000 0.000 0.235 382 S C 2.039 176.728 174.600 0.148 0.000 1.019 382 S CA 1.187 59.532 58.200 0.242 0.000 0.982 382 S CB -0.749 62.600 63.200 0.248 0.000 0.789 382 S HN 0.172 nan 8.310 nan 0.000 0.490 383 V N 1.755 121.739 119.914 0.117 0.000 2.515 383 V HA -0.006 4.114 4.120 0.000 0.000 0.250 383 V C 2.174 178.320 176.094 0.088 0.000 1.058 383 V CA 1.446 63.790 62.300 0.074 0.000 1.064 383 V CB -0.791 31.054 31.823 0.036 0.000 0.675 383 V HN 0.531 nan 8.190 nan 0.000 0.461 384 L N -0.752 120.508 121.223 0.062 0.000 2.591 384 L HA 0.153 4.493 4.340 0.000 0.000 0.228 384 L C 0.457 177.504 176.870 0.296 0.000 1.133 384 L CA 0.141 55.043 54.840 0.104 0.000 0.880 384 L CB -0.248 41.669 42.059 -0.236 0.000 1.033 384 L HN 0.208 nan 8.230 nan 0.000 0.450 385 D N 2.953 123.502 120.400 0.248 0.000 2.671 385 D HA 0.145 4.785 4.640 0.000 0.000 0.228 385 D C 0.057 176.433 176.300 0.126 0.000 1.102 385 D CA 0.600 54.718 54.000 0.197 0.000 1.044 385 D CB 0.113 41.006 40.800 0.155 0.000 1.113 385 D HN 0.314 nan 8.370 nan 0.000 0.480 386 K N 0.625 121.110 120.400 0.142 0.000 2.532 386 K HA 0.398 4.719 4.320 0.000 0.000 0.265 386 K C -2.848 173.787 176.600 0.060 0.000 0.948 386 K CA -2.013 54.332 56.287 0.097 0.000 0.842 386 K CB 2.243 34.816 32.500 0.122 0.000 1.392 386 K HN -0.186 nan 8.250 nan 0.000 0.436 387 P HA -0.117 nan 4.420 nan 0.000 0.263 387 P C 0.619 177.888 177.300 -0.051 0.000 1.175 387 P CA 1.307 64.393 63.100 -0.023 0.000 0.761 387 P CB 0.418 32.118 31.700 -0.001 0.000 0.794 388 G N 2.617 111.332 108.800 -0.141 0.000 2.622 388 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 388 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 388 G C 0.441 175.009 174.900 -0.552 0.000 1.226 388 G CA 0.259 45.188 45.100 -0.285 0.000 0.997 388 G HN 0.441 nan 8.290 nan 0.000 0.551 389 F N 3.108 122.906 119.950 -0.253 0.000 2.732 389 F HA 0.433 4.960 4.527 -0.000 0.000 0.303 389 F C 2.162 177.868 175.800 -0.156 0.000 1.110 389 F CA 1.015 58.729 58.000 -0.476 0.000 1.355 389 F CB 0.257 39.016 39.000 -0.403 0.000 1.081 389 F HN 1.446 nan 8.300 nan 0.000 0.565 390 G N 1.150 109.998 108.800 0.080 0.000 2.203 390 G HA2 -0.216 3.745 3.960 0.000 0.000 0.263 390 G HA3 -0.216 3.745 3.960 0.000 0.000 0.263 390 G C 0.088 175.081 174.900 0.156 0.000 1.012 390 G CA 0.496 45.684 45.100 0.147 0.000 0.749 390 G HN 0.526 nan 8.290 nan 0.000 0.512 391 V N -4.787 115.224 119.914 0.162 0.000 3.126 391 V HA 0.983 5.103 4.120 0.000 0.000 0.314 391 V C -0.319 175.994 176.094 0.365 0.000 1.138 391 V CA -1.434 60.992 62.300 0.210 0.000 1.034 391 V CB 2.146 34.069 31.823 0.167 0.000 1.075 391 V HN 0.275 nan 8.190 nan 0.000 0.442 392 E N 0.787 121.207 120.200 0.368 0.000 2.343 392 E HA 0.551 4.901 4.350 0.000 0.000 0.270 392 E C -1.603 175.066 176.600 0.114 0.000 0.895 392 E CA -1.040 55.542 56.400 0.304 0.000 0.767 392 E CB 2.780 32.551 29.700 0.119 0.000 1.248 392 E HN 0.692 nan 8.360 nan 0.000 0.440 393 L N 2.610 123.524 121.223 -0.515 0.000 2.410 393 L HA 0.160 4.500 4.340 0.000 0.000 0.273 393 L C -0.228 176.460 176.870 -0.304 0.000 1.152 393 L CA -0.027 54.394 54.840 -0.699 0.000 0.855 393 L CB 0.215 41.539 42.059 -1.224 0.000 1.129 393 L HN 0.415 nan 8.230 nan 0.000 0.463 394 N N 4.022 122.617 118.700 -0.175 0.000 2.555 394 N HA 0.140 4.880 4.740 0.000 0.000 0.244 394 N C 0.362 175.765 175.510 -0.178 0.000 1.114 394 N CA 0.011 52.991 53.050 -0.118 0.000 0.963 394 N CB 0.167 38.633 38.487 -0.035 0.000 1.276 394 N HN 0.581 nan 8.380 nan 0.000 0.510 395 R N 1.200 121.568 120.500 -0.220 0.000 2.343 395 R HA 0.041 4.382 4.340 0.000 0.000 0.202 395 R C -0.200 175.986 176.300 -0.190 0.000 1.023 395 R CA 0.389 56.329 56.100 -0.267 0.000 1.084 395 R CB 0.287 30.421 30.300 -0.277 0.000 0.956 395 R HN 0.456 nan 8.270 nan 0.000 0.478 396 D N -0.329 119.991 120.400 -0.132 0.000 2.368 396 D HA 0.060 4.701 4.640 0.000 0.000 0.218 396 D C 0.098 176.349 176.300 -0.082 0.000 1.112 396 D CA 0.110 54.053 54.000 -0.094 0.000 0.834 396 D CB 0.310 41.073 40.800 -0.062 0.000 0.953 396 D HN 0.148 nan 8.370 nan 0.000 0.505 397 C N 0.297 119.536 119.300 -0.102 0.000 2.396 397 C HA 0.214 4.674 4.460 0.000 0.000 0.359 397 C C 1.380 176.311 174.990 -0.098 0.000 1.307 397 C CA -0.722 58.250 59.018 -0.076 0.000 2.392 397 C CB 0.188 27.889 27.740 -0.065 0.000 2.245 397 C HN 0.261 nan 8.230 nan 0.000 0.615 398 N N 1.231 119.886 118.700 -0.075 0.000 3.210 398 N HA 0.126 4.866 4.740 0.000 0.000 0.314 398 N C -0.857 174.561 175.510 -0.153 0.000 1.291 398 N CA -0.145 52.848 53.050 -0.094 0.000 1.202 398 N CB -0.170 38.281 38.487 -0.060 0.000 1.475 398 N HN 0.435 nan 8.380 nan 0.000 0.554 399 L N 1.415 122.528 121.223 -0.184 0.000 2.410 399 L HA 0.197 4.537 4.340 0.000 0.000 0.273 399 L C 0.504 177.255 176.870 -0.199 0.000 1.144 399 L CA 0.130 54.835 54.840 -0.225 0.000 0.863 399 L CB 0.359 42.186 42.059 -0.386 0.000 1.140 399 L HN 0.079 nan 8.230 nan 0.000 0.463 400 K N 3.200 123.419 120.400 -0.302 0.000 2.259 400 K HA 0.419 4.739 4.320 0.000 0.000 0.252 400 K C -0.657 175.938 176.600 -0.008 0.000 0.936 400 K CA -1.002 55.094 56.287 -0.318 0.000 0.810 400 K CB 2.321 34.289 32.500 -0.886 0.000 1.143 400 K HN 0.256 nan 8.250 nan 0.000 0.427 401 R N 3.766 124.319 120.500 0.088 0.000 2.666 401 R HA 0.215 4.555 4.340 0.000 0.000 0.275 401 R C -1.527 174.755 176.300 -0.030 0.000 1.266 401 R CA -1.427 54.688 56.100 0.024 0.000 1.401 401 R CB 0.225 30.535 30.300 0.017 0.000 1.145 401 R HN 0.353 nan 8.270 nan 0.000 0.581 402 P HA -0.101 nan 4.420 nan 0.000 0.217 402 P C -0.642 176.310 177.300 -0.580 0.000 1.151 402 P CA 1.234 64.148 63.100 -0.309 0.000 0.828 402 P CB 0.245 31.717 31.700 -0.380 0.000 0.788 403 Y N -0.787 119.538 120.300 0.042 0.000 2.576 403 Y HA 0.507 5.057 4.550 0.000 0.000 0.346 403 Y C 0.761 176.637 175.900 -0.040 0.000 1.018 403 Y CA -0.856 57.237 58.100 -0.012 0.000 1.050 403 Y CB 1.716 40.142 38.460 -0.058 0.000 1.280 403 Y HN -0.104 nan 8.280 nan 0.000 0.474 404 S N 0.305 116.090 115.700 0.141 0.000 2.685 404 S HA 0.805 5.275 4.470 0.000 0.000 0.282 404 S C -1.431 173.243 174.600 0.125 0.000 1.159 404 S CA -0.653 57.594 58.200 0.078 0.000 0.833 404 S CB 2.670 65.865 63.200 -0.009 0.000 1.151 404 S HN 0.992 nan 8.310 nan 0.000 0.485 405 H N 0.000 119.034 119.070 -0.060 0.000 2.539 405 H HA 0.000 4.556 4.556 0.001 0.000 0.296 405 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 405 H CB 0.000 29.707 29.762 -0.091 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496