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 2i4q_1_A DATA FIRST_RESID 0 DATA SEQUENCE NTTSSVILTN YMDTQYYGEI GIGTPPQTFK VVFDTGSSNV WVPSSKcSRL DATA SEQUENCE YTAcVYHKLF DASDSSSYKH NGTELTLRYS TGTVSGFLSQ DIITVGGITV DATA SEQUENCE TQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSENSQSLGG QIVLGGSDPQ HYEGNFHYIN LIKTGVWQIQ DATA SEQUENCE MKGVSVGSST LLcEDGcLAL VDTGASYISG STSSIEKLME ALGAKKRLFD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYSSKK LcTLAIHAMD DATA SEQUENCE IPPPTGPTWA LGATFIRKFY TEFDRRNNRI GFALAR 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.523 175.510 0.021 0.000 1.280 0 N CA 0.000 53.062 53.050 0.019 0.000 0.885 0 N CB 0.000 38.496 38.487 0.016 0.000 1.341 1 T N -1.504 113.065 114.554 0.026 0.000 2.952 1 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 1 T C -0.099 174.626 174.700 0.042 0.000 1.064 1 T CA -0.447 61.670 62.100 0.029 0.000 1.008 1 T CB 1.730 70.611 68.868 0.022 0.000 1.078 1 T HN 0.168 nan 8.240 nan 0.000 0.459 2 T N -0.412 114.169 114.554 0.044 0.000 2.949 2 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 2 T C -0.446 174.279 174.700 0.042 0.000 1.034 2 T CA -0.951 61.182 62.100 0.055 0.000 1.018 2 T CB 1.662 70.567 68.868 0.062 0.000 1.135 2 T HN 0.679 nan 8.240 nan 0.000 0.532 3 S N 1.452 117.176 115.700 0.040 0.000 2.609 3 S HA 0.463 4.933 4.470 -0.000 0.000 0.250 3 S C -0.415 174.180 174.600 -0.009 0.000 1.112 3 S CA -0.939 57.271 58.200 0.017 0.000 1.102 3 S CB 0.895 64.103 63.200 0.015 0.000 1.124 3 S HN 1.050 nan 8.310 nan 0.000 0.460 4 S N 1.917 117.615 115.700 -0.003 0.000 2.489 4 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 4 S C -0.134 174.438 174.600 -0.046 0.000 1.230 4 S CA -0.585 57.603 58.200 -0.021 0.000 1.053 4 S CB 0.839 64.055 63.200 0.025 0.000 0.955 4 S HN 0.380 nan 8.310 nan 0.000 0.488 5 V N 4.802 124.647 119.914 -0.114 0.000 2.417 5 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 5 V C 0.110 176.163 176.094 -0.067 0.000 1.024 5 V CA -0.830 61.409 62.300 -0.101 0.000 0.861 5 V CB 1.180 32.881 31.823 -0.203 0.000 0.985 5 V HN 0.905 nan 8.190 nan 0.000 0.436 6 I N 5.890 126.461 120.570 0.002 0.000 2.496 6 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 6 I C -0.136 176.003 176.117 0.037 0.000 1.080 6 I CA 0.266 61.582 61.300 0.028 0.000 1.404 6 I CB 0.539 38.564 38.000 0.041 0.000 1.403 6 I HN 0.366 nan 8.210 nan 0.000 0.539 7 L N 5.605 126.850 121.223 0.037 0.000 2.331 7 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 7 L C 0.024 176.847 176.870 -0.078 0.000 1.022 7 L CA -0.647 54.207 54.840 0.024 0.000 0.812 7 L CB 1.682 43.808 42.059 0.111 0.000 1.257 7 L HN 0.491 nan 8.230 nan 0.000 0.435 8 T N 1.113 115.488 114.554 -0.298 0.000 2.829 8 T HA 0.215 4.565 4.350 -0.000 0.000 0.282 8 T C -0.223 174.149 174.700 -0.546 0.000 0.990 8 T CA -0.428 61.417 62.100 -0.425 0.000 1.028 8 T CB 0.962 69.470 68.868 -0.600 0.000 0.951 8 T HN 0.405 nan 8.240 nan 0.000 0.460 9 N N 2.304 120.775 118.700 -0.382 0.000 2.501 9 N HA 0.125 4.865 4.740 -0.000 0.000 0.245 9 N C -1.619 173.707 175.510 -0.306 0.000 0.974 9 N CA -0.600 52.120 53.050 -0.549 0.000 0.941 9 N CB 0.276 38.515 38.487 -0.413 0.000 1.122 9 N HN 0.604 nan 8.380 nan 0.000 0.507 10 Y N 5.602 125.675 120.300 -0.378 0.000 2.477 10 Y HA 0.257 4.807 4.550 -0.000 0.000 0.349 10 Y C 0.982 176.796 175.900 -0.143 0.000 0.977 10 Y CA -0.193 57.823 58.100 -0.141 0.000 1.214 10 Y CB 0.275 38.768 38.460 0.054 0.000 1.124 10 Y HN 0.614 nan 8.280 nan 0.000 0.521 11 M N 4.535 123.836 119.600 -0.498 0.000 2.703 11 M HA -0.390 4.090 4.480 -0.000 0.000 0.186 11 M C 0.081 176.328 176.300 -0.088 0.000 0.582 11 M CA 1.472 56.542 55.300 -0.383 0.000 0.578 11 M CB -1.235 30.971 32.600 -0.657 0.000 2.115 11 M HN 0.803 nan 8.290 nan 0.000 0.611 12 D N -1.459 118.850 120.400 -0.152 0.000 3.079 12 D HA -0.165 4.475 4.640 -0.000 0.000 0.214 12 D C 1.050 177.397 176.300 0.078 0.000 1.145 12 D CA 1.997 55.977 54.000 -0.035 0.000 0.958 12 D CB -0.950 39.914 40.800 0.107 0.000 1.117 12 D HN 0.830 nan 8.370 nan 0.000 0.416 13 T N -4.410 110.127 114.554 -0.029 0.000 2.955 13 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 13 T C 0.650 175.338 174.700 -0.019 0.000 1.002 13 T CA -0.206 61.888 62.100 -0.011 0.000 0.970 13 T CB 0.645 69.509 68.868 -0.007 0.000 1.091 13 T HN 0.124 nan 8.240 nan 0.000 0.495 14 Q N 0.252 120.018 119.800 -0.055 0.000 2.323 14 Q HA 0.565 4.905 4.340 -0.000 0.000 0.271 14 Q C -2.027 173.830 176.000 -0.238 0.000 1.048 14 Q CA -0.817 55.026 55.803 0.066 0.000 0.792 14 Q CB 2.373 31.337 28.738 0.377 0.000 1.280 14 Q HN 0.395 nan 8.270 nan 0.000 0.441 15 Y N 1.901 122.136 120.300 -0.110 0.000 2.338 15 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 15 Y C -0.963 174.925 175.900 -0.020 0.000 0.968 15 Y CA -0.892 57.044 58.100 -0.273 0.000 1.123 15 Y CB 1.277 39.274 38.460 -0.772 0.000 1.165 15 Y HN 0.546 nan 8.280 nan 0.000 0.452 16 Y N 0.101 120.472 120.300 0.118 0.000 2.571 16 Y HA 0.984 5.534 4.550 -0.000 0.000 0.341 16 Y C -0.384 175.617 175.900 0.168 0.000 1.076 16 Y CA -1.672 56.488 58.100 0.100 0.000 1.029 16 Y CB 1.447 39.923 38.460 0.028 0.000 1.308 16 Y HN 0.658 nan 8.280 nan 0.000 0.461 17 G N 0.316 109.365 108.800 0.414 0.000 3.042 17 G HA2 0.494 4.454 3.960 -0.000 0.000 0.278 17 G HA3 0.494 4.454 3.960 -0.000 0.000 0.278 17 G C -1.850 173.227 174.900 0.295 0.000 1.371 17 G CA -1.160 44.162 45.100 0.370 0.000 1.009 17 G HN 0.795 nan 8.290 nan 0.000 0.523 18 E N -0.596 119.742 120.200 0.230 0.000 2.249 18 E HA 0.502 4.852 4.350 -0.000 0.000 0.280 18 E C -0.210 176.482 176.600 0.153 0.000 1.016 18 E CA -0.504 55.990 56.400 0.156 0.000 0.830 18 E CB 1.039 30.808 29.700 0.114 0.000 1.081 18 E HN 0.481 nan 8.360 nan 0.000 0.395 19 I N -0.025 120.608 120.570 0.106 0.000 2.892 19 I HA 0.770 4.940 4.170 -0.000 0.000 0.306 19 I C -0.110 176.063 176.117 0.094 0.000 1.078 19 I CA -1.113 60.236 61.300 0.081 0.000 1.032 19 I CB 2.228 40.230 38.000 0.004 0.000 1.229 19 I HN 0.491 nan 8.210 nan 0.000 0.435 20 G N 4.404 113.246 108.800 0.069 0.000 2.415 20 G HA2 0.745 4.705 3.960 -0.000 0.000 0.327 20 G HA3 0.745 4.705 3.960 -0.000 0.000 0.327 20 G C -1.038 173.897 174.900 0.058 0.000 1.182 20 G CA -0.722 44.431 45.100 0.087 0.000 0.924 20 G HN 0.607 nan 8.290 nan 0.000 0.470 21 I N 1.647 122.290 120.570 0.122 0.000 2.466 21 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 21 I C 0.606 176.869 176.117 0.244 0.000 1.026 21 I CA -0.261 61.055 61.300 0.027 0.000 1.078 21 I CB 1.822 39.649 38.000 -0.289 0.000 1.249 21 I HN 1.022 nan 8.210 nan 0.000 0.429 22 G N 4.148 113.080 108.800 0.220 0.000 2.631 22 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.504 22 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.504 22 G C -0.668 174.343 174.900 0.185 0.000 1.306 22 G CA -0.843 44.436 45.100 0.299 0.000 0.897 22 G HN 0.573 nan 8.290 nan 0.000 0.520 23 T N 3.267 117.920 114.554 0.165 0.000 3.066 23 T HA 0.631 4.981 4.350 -0.000 0.000 0.318 23 T C -2.385 172.366 174.700 0.085 0.000 0.979 23 T CA -0.330 61.836 62.100 0.109 0.000 1.025 23 T CB 2.479 71.408 68.868 0.102 0.000 1.002 23 T HN 0.673 nan 8.240 nan 0.000 0.453 24 P HA 0.305 nan 4.420 nan 0.000 0.272 24 P C -2.864 174.482 177.300 0.077 0.000 1.240 24 P CA -1.746 61.388 63.100 0.057 0.000 0.791 24 P CB -0.464 31.256 31.700 0.033 0.000 0.978 25 P HA 0.078 nan 4.420 nan 0.000 0.263 25 P C -0.485 176.860 177.300 0.075 0.000 1.195 25 P CA 0.686 63.838 63.100 0.087 0.000 0.762 25 P CB 0.049 31.784 31.700 0.059 0.000 0.799 26 Q N 1.485 121.369 119.800 0.139 0.000 2.303 26 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 26 Q C 0.377 176.369 176.000 -0.014 0.000 0.941 26 Q CA -0.541 55.300 55.803 0.064 0.000 0.931 26 Q CB 0.942 29.812 28.738 0.220 0.000 1.215 26 Q HN 0.443 nan 8.270 nan 0.000 0.437 27 T N -0.642 113.771 114.554 -0.235 0.000 2.909 27 T HA 0.682 5.032 4.350 -0.000 0.000 0.286 27 T C -0.484 173.885 174.700 -0.552 0.000 1.002 27 T CA -0.416 61.569 62.100 -0.192 0.000 1.074 27 T CB 0.542 69.348 68.868 -0.103 0.000 0.984 27 T HN 0.318 nan 8.240 nan 0.000 0.495 28 F N 0.050 119.972 119.950 -0.045 0.000 2.581 28 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 28 F C 0.147 175.894 175.800 -0.087 0.000 1.113 28 F CA -1.254 56.696 58.000 -0.085 0.000 0.935 28 F CB 2.393 41.302 39.000 -0.153 0.000 1.232 28 F HN 0.456 nan 8.300 nan 0.000 0.445 29 K N 2.743 123.181 120.400 0.063 0.000 2.297 29 K HA 0.627 4.947 4.320 -0.000 0.000 0.286 29 K C -0.914 175.644 176.600 -0.072 0.000 1.053 29 K CA -0.481 55.815 56.287 0.014 0.000 0.940 29 K CB 1.140 33.535 32.500 -0.175 0.000 1.019 29 K HN 0.445 nan 8.250 nan 0.000 0.475 30 V N -0.356 119.484 119.914 -0.124 0.000 2.841 30 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 30 V C -0.413 175.405 176.094 -0.459 0.000 1.090 30 V CA -1.214 60.852 62.300 -0.391 0.000 0.930 30 V CB 1.749 33.221 31.823 -0.586 0.000 1.014 30 V HN 0.345 nan 8.190 nan 0.000 0.425 31 V N 3.751 123.311 119.914 -0.591 0.000 2.498 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 31 V C -0.268 175.558 176.094 -0.446 0.000 1.048 31 V CA 0.063 62.099 62.300 -0.440 0.000 0.967 31 V CB 0.870 32.305 31.823 -0.647 0.000 0.988 31 V HN 0.722 nan 8.190 nan 0.000 0.473 32 F N 3.281 123.235 119.950 0.006 0.000 2.404 32 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 32 F C 0.300 176.142 175.800 0.069 0.000 1.120 32 F CA -0.351 57.677 58.000 0.047 0.000 1.144 32 F CB 0.971 40.031 39.000 0.100 0.000 1.133 32 F HN 0.447 nan 8.300 nan 0.000 0.495 33 D N 1.910 122.341 120.400 0.051 0.000 2.421 33 D HA 0.130 4.770 4.640 -0.000 0.000 0.254 33 D C 0.792 177.043 176.300 -0.081 0.000 1.238 33 D CA -0.456 53.511 54.000 -0.055 0.000 0.919 33 D CB 1.147 41.912 40.800 -0.059 0.000 1.152 33 D HN 0.530 nan 8.370 nan 0.000 0.552 34 T N -0.142 114.275 114.554 -0.228 0.000 3.072 34 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 34 T C 1.733 176.514 174.700 0.135 0.000 1.127 34 T CA 0.569 62.568 62.100 -0.169 0.000 1.107 34 T CB 0.069 68.510 68.868 -0.712 0.000 0.910 34 T HN 0.320 nan 8.240 nan 0.000 0.513 35 G N 1.102 109.956 108.800 0.091 0.000 2.920 35 G HA2 0.349 4.309 3.960 -0.000 0.000 0.208 35 G HA3 0.349 4.309 3.960 -0.000 0.000 0.208 35 G C 0.458 175.478 174.900 0.201 0.000 1.159 35 G CA 0.235 45.432 45.100 0.163 0.000 0.784 35 G HN 0.799 nan 8.290 nan 0.000 0.535 36 S N -2.229 113.592 115.700 0.202 0.000 2.671 36 S HA 0.644 5.114 4.470 -0.000 0.000 0.277 36 S C 0.004 174.710 174.600 0.178 0.000 1.165 36 S CA -0.213 58.120 58.200 0.222 0.000 0.822 36 S CB 1.890 65.318 63.200 0.380 0.000 1.150 36 S HN -0.079 nan 8.310 nan 0.000 0.479 37 S N 0.197 115.990 115.700 0.154 0.000 2.733 37 S HA 0.373 4.843 4.470 -0.000 0.000 0.247 37 S C -0.430 174.234 174.600 0.107 0.000 1.043 37 S CA -0.405 57.870 58.200 0.126 0.000 1.066 37 S CB -0.288 62.988 63.200 0.126 0.000 1.045 37 S HN 0.705 nan 8.310 nan 0.000 0.586 38 N N 0.909 119.687 118.700 0.130 0.000 2.417 38 N HA 0.551 5.291 4.740 -0.000 0.000 0.300 38 N C -0.957 174.640 175.510 0.145 0.000 1.102 38 N CA -0.450 52.678 53.050 0.131 0.000 0.886 38 N CB 1.495 40.063 38.487 0.134 0.000 1.203 38 N HN -0.110 nan 8.380 nan 0.000 0.496 39 V N 2.441 122.420 119.914 0.107 0.000 2.481 39 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 39 V C -0.495 175.701 176.094 0.169 0.000 1.042 39 V CA -0.488 61.834 62.300 0.037 0.000 0.928 39 V CB 0.378 32.187 31.823 -0.023 0.000 0.986 39 V HN 0.672 nan 8.190 nan 0.000 0.462 40 W N 4.793 126.044 121.300 -0.082 0.000 3.296 40 W HA 0.810 5.470 4.660 -0.000 0.000 0.314 40 W C -1.723 174.667 176.519 -0.216 0.000 1.238 40 W CA -1.152 56.136 57.345 -0.095 0.000 1.193 40 W CB 1.204 30.613 29.460 -0.085 0.000 1.383 40 W HN 0.584 nan 8.180 nan 0.000 0.545 41 V N -1.072 118.826 119.914 -0.027 0.000 3.078 41 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 41 V C -2.833 173.327 176.094 0.109 0.000 1.138 41 V CA -3.032 59.089 62.300 -0.299 0.000 1.007 41 V CB 1.788 33.001 31.823 -1.016 0.000 1.045 41 V HN 0.334 nan 8.190 nan 0.000 0.432 42 P HA 0.272 nan 4.420 nan 0.000 0.269 42 P C -0.492 176.913 177.300 0.175 0.000 1.215 42 P CA 0.370 63.584 63.100 0.189 0.000 0.780 42 P CB 0.718 32.541 31.700 0.204 0.000 0.898 43 S N 0.313 116.082 115.700 0.116 0.000 2.593 43 S HA 0.294 4.764 4.470 -0.000 0.000 0.297 43 S C 1.331 176.017 174.600 0.143 0.000 1.112 43 S CA -0.191 58.094 58.200 0.142 0.000 1.043 43 S CB 0.484 63.698 63.200 0.024 0.000 1.054 43 S HN 0.430 nan 8.310 nan 0.000 0.516 44 S N 3.142 118.927 115.700 0.141 0.000 2.474 44 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 44 S C 1.237 175.895 174.600 0.096 0.000 0.997 44 S CA 0.703 58.958 58.200 0.091 0.000 0.949 44 S CB -0.319 62.898 63.200 0.030 0.000 0.766 44 S HN 0.740 nan 8.310 nan 0.000 0.517 45 K N 0.217 120.699 120.400 0.137 0.000 2.444 45 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 45 K C 0.400 177.082 176.600 0.136 0.000 1.024 45 K CA -0.124 56.255 56.287 0.152 0.000 1.077 45 K CB -0.130 32.520 32.500 0.250 0.000 0.833 45 K HN 0.468 nan 8.250 nan 0.000 0.517 46 c N 2.394 121.059 118.600 0.108 0.000 2.657 46 c HA 0.103 4.673 4.570 -0.000 0.000 0.404 46 c C 0.971 175.151 174.090 0.149 0.000 1.369 46 c CA -0.510 55.872 56.329 0.087 0.000 1.665 46 c CB -1.136 41.396 42.510 0.037 0.000 2.453 46 c HN 0.381 nan 8.230 nan 0.000 0.599 47 S N 5.160 120.988 115.700 0.213 0.000 2.558 47 S HA 0.061 4.531 4.470 -0.000 0.000 0.293 47 S C 1.366 176.102 174.600 0.228 0.000 1.292 47 S CA 0.014 58.342 58.200 0.213 0.000 1.063 47 S CB 0.413 63.751 63.200 0.229 0.000 0.831 47 S HN 0.855 nan 8.310 nan 0.000 0.499 48 R N 3.903 124.481 120.500 0.131 0.000 2.323 48 R HA 0.124 4.464 4.340 -0.000 0.000 0.198 48 R C 1.613 177.961 176.300 0.080 0.000 0.988 48 R CA 0.352 56.517 56.100 0.109 0.000 1.041 48 R CB -0.845 29.493 30.300 0.063 0.000 0.926 48 R HN 0.687 nan 8.270 nan 0.000 0.476 49 L N -0.240 121.004 121.223 0.035 0.000 2.275 49 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 49 L C 0.209 176.994 176.870 -0.141 0.000 1.119 49 L CA 0.771 55.568 54.840 -0.071 0.000 0.790 49 L CB -0.309 41.660 42.059 -0.149 0.000 0.919 49 L HN 0.042 nan 8.230 nan 0.000 0.443 50 Y N 0.091 120.422 120.300 0.052 0.000 2.585 50 Y HA 0.006 4.556 4.550 0.000 0.000 0.354 50 Y C 1.802 177.756 175.900 0.089 0.000 1.024 50 Y CA -0.114 58.026 58.100 0.065 0.000 1.321 50 Y CB 0.274 38.769 38.460 0.060 0.000 1.151 50 Y HN -0.078 nan 8.280 nan 0.000 0.525 51 T N 1.406 116.078 114.554 0.197 0.000 2.881 51 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 51 T C 2.153 177.008 174.700 0.257 0.000 1.068 51 T CA 1.302 63.523 62.100 0.202 0.000 1.131 51 T CB -0.042 68.907 68.868 0.136 0.000 0.871 51 T HN 0.789 nan 8.240 nan 0.000 0.479 52 A N 0.594 123.560 122.820 0.244 0.000 1.940 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 52 A C 2.590 180.375 177.584 0.336 0.000 1.176 52 A CA 1.440 53.648 52.037 0.286 0.000 0.631 52 A CB -1.243 17.953 19.000 0.327 0.000 0.814 52 A HN 0.639 nan 8.150 nan 0.000 0.446 53 c N -1.417 117.343 118.600 0.267 0.000 2.448 53 c HA 0.037 4.607 4.570 -0.000 0.000 0.280 53 c C 2.619 176.803 174.090 0.157 0.000 1.398 53 c CA 0.728 57.186 56.329 0.215 0.000 1.774 53 c CB -1.057 41.558 42.510 0.176 0.000 1.888 53 c HN 0.467 nan 8.230 nan 0.000 0.519 54 V N -1.078 118.923 119.914 0.146 0.000 2.667 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 54 V C 1.468 177.487 176.094 -0.126 0.000 1.065 54 V CA 1.708 64.023 62.300 0.024 0.000 1.083 54 V CB -0.647 31.198 31.823 0.035 0.000 0.692 54 V HN 0.577 nan 8.190 nan 0.000 0.468 55 Y N -1.239 118.990 120.300 -0.118 0.000 2.524 55 Y HA 0.339 4.889 4.550 -0.000 0.000 0.266 55 Y C 0.772 176.375 175.900 -0.495 0.000 1.180 55 Y CA -0.371 57.553 58.100 -0.293 0.000 1.244 55 Y CB -0.029 38.208 38.460 -0.371 0.000 1.125 55 Y HN 0.389 nan 8.280 nan 0.000 0.524 56 H N -1.764 117.352 119.070 0.076 0.000 2.894 56 H HA 0.368 4.924 4.556 -0.000 0.000 0.368 56 H C -0.605 174.741 175.328 0.030 0.000 1.181 56 H CA -1.578 54.494 56.048 0.039 0.000 1.146 56 H CB 1.228 31.024 29.762 0.057 0.000 1.839 56 H HN -0.288 nan 8.280 nan 0.000 0.557 57 K N 1.561 122.063 120.400 0.170 0.000 2.401 57 K HA 0.199 4.519 4.320 -0.000 0.000 0.278 57 K C -1.370 175.394 176.600 0.273 0.000 1.018 57 K CA 0.142 56.465 56.287 0.061 0.000 0.981 57 K CB 0.061 32.441 32.500 -0.201 0.000 0.933 57 K HN 0.402 nan 8.250 nan 0.000 0.477 58 L N 5.233 126.595 121.223 0.231 0.000 2.341 58 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 58 L C -0.337 176.792 176.870 0.431 0.000 1.005 58 L CA -1.175 53.861 54.840 0.327 0.000 0.818 58 L CB 1.248 43.410 42.059 0.172 0.000 1.259 58 L HN 0.584 nan 8.230 nan 0.000 0.418 59 F N 2.864 123.053 119.950 0.397 0.000 2.467 59 F HA 0.183 4.710 4.527 -0.000 0.000 0.362 59 F C 0.237 176.140 175.800 0.173 0.000 1.090 59 F CA -0.004 58.215 58.000 0.366 0.000 1.202 59 F CB 0.625 39.755 39.000 0.218 0.000 1.113 59 F HN 0.417 nan 8.300 nan 0.000 0.541 60 D N 5.305 125.346 120.400 -0.598 0.000 2.441 60 D HA 0.314 4.954 4.640 -0.000 0.000 0.231 60 D C 0.615 176.364 176.300 -0.919 0.000 1.073 60 D CA 0.010 53.687 54.000 -0.538 0.000 0.850 60 D CB 1.822 42.463 40.800 -0.265 0.000 1.062 60 D HN 0.729 nan 8.370 nan 0.000 0.524 61 A N 2.535 124.871 122.820 -0.807 0.000 1.972 61 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 61 A C 2.001 179.284 177.584 -0.502 0.000 1.169 61 A CA 1.094 52.649 52.037 -0.804 0.000 0.635 61 A CB -0.054 18.328 19.000 -1.030 0.000 0.810 61 A HN 0.508 nan 8.150 nan 0.000 0.446 62 S N 0.124 115.627 115.700 -0.327 0.000 2.547 62 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 62 S C 0.667 175.194 174.600 -0.121 0.000 0.980 62 S CA 1.127 59.229 58.200 -0.164 0.000 0.941 62 S CB -0.195 62.938 63.200 -0.111 0.000 0.763 62 S HN 0.569 nan 8.310 nan 0.000 0.532 63 D N 0.488 120.786 120.400 -0.171 0.000 2.398 63 D HA 0.171 4.811 4.640 -0.000 0.000 0.210 63 D C 0.175 176.446 176.300 -0.049 0.000 1.094 63 D CA 0.213 54.151 54.000 -0.103 0.000 0.839 63 D CB 0.435 41.162 40.800 -0.122 0.000 0.963 63 D HN 0.165 nan 8.370 nan 0.000 0.506 64 S N -0.109 115.571 115.700 -0.033 0.000 2.433 64 S HA 0.254 4.724 4.470 -0.000 0.000 0.310 64 S C 1.264 175.957 174.600 0.156 0.000 1.097 64 S CA -0.521 57.742 58.200 0.104 0.000 1.103 64 S CB 1.047 64.393 63.200 0.243 0.000 0.992 64 S HN 0.070 nan 8.310 nan 0.000 0.469 65 S N 3.077 118.859 115.700 0.136 0.000 2.496 65 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 65 S C 1.399 176.095 174.600 0.160 0.000 0.996 65 S CA 0.751 59.030 58.200 0.131 0.000 0.927 65 S CB -0.308 62.945 63.200 0.089 0.000 0.774 65 S HN 0.767 nan 8.310 nan 0.000 0.524 66 S N -0.228 115.585 115.700 0.188 0.000 2.556 66 S HA 0.227 4.697 4.470 -0.000 0.000 0.216 66 S C 0.180 174.922 174.600 0.237 0.000 0.970 66 S CA -0.829 57.477 58.200 0.177 0.000 0.912 66 S CB -0.873 62.418 63.200 0.152 0.000 0.790 66 S HN 0.633 nan 8.310 nan 0.000 0.504 67 Y N 3.269 123.678 120.300 0.182 0.000 2.497 67 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 67 Y C -0.257 175.742 175.900 0.167 0.000 1.199 67 Y CA -0.115 58.121 58.100 0.228 0.000 1.425 67 Y CB 0.491 39.119 38.460 0.280 0.000 1.291 67 Y HN -0.093 nan 8.280 nan 0.000 0.562 68 K N 5.761 125.813 120.400 -0.579 0.000 2.397 68 K HA 0.151 4.471 4.320 -0.000 0.000 0.253 68 K C -1.020 175.087 176.600 -0.822 0.000 0.932 68 K CA -0.758 55.188 56.287 -0.568 0.000 0.795 68 K CB 1.221 33.599 32.500 -0.204 0.000 1.159 68 K HN 0.837 nan 8.250 nan 0.000 0.424 69 H N 2.880 121.535 119.070 -0.691 0.000 2.707 69 H HA 0.133 4.689 4.556 -0.000 0.000 0.359 69 H C -0.322 174.913 175.328 -0.156 0.000 1.113 69 H CA 0.982 56.827 56.048 -0.338 0.000 1.422 69 H CB 1.049 30.760 29.762 -0.086 0.000 1.443 69 H HN 0.705 nan 8.280 nan 0.000 0.591 70 N N 1.948 120.333 118.700 -0.525 0.000 3.013 70 N HA 0.004 4.744 4.740 -0.000 0.000 0.250 70 N C 0.961 176.204 175.510 -0.444 0.000 0.997 70 N CA 0.923 53.799 53.050 -0.290 0.000 1.052 70 N CB 0.418 38.809 38.487 -0.159 0.000 1.663 70 N HN 0.844 nan 8.380 nan 0.000 0.641 71 G N 0.864 109.418 108.800 -0.410 0.000 2.176 71 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 71 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 71 G C -0.088 174.782 174.900 -0.051 0.000 0.979 71 G CA 0.716 45.652 45.100 -0.274 0.000 0.641 71 G HN 0.461 nan 8.290 nan 0.000 0.530 72 T N 2.122 116.665 114.554 -0.018 0.000 2.870 72 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 72 T C 0.590 175.315 174.700 0.041 0.000 0.989 72 T CA 0.107 62.210 62.100 0.005 0.000 1.139 72 T CB 0.959 69.820 68.868 -0.012 0.000 0.920 72 T HN 0.415 nan 8.240 nan 0.000 0.537 73 E N 2.268 122.488 120.200 0.033 0.000 2.398 73 E HA 0.443 4.793 4.350 -0.000 0.000 0.263 73 E C -0.118 176.480 176.600 -0.004 0.000 1.046 73 E CA -0.327 56.096 56.400 0.038 0.000 0.908 73 E CB 0.673 30.386 29.700 0.022 0.000 0.963 73 E HN 0.515 nan 8.360 nan 0.000 0.431 74 L N -1.424 119.780 121.223 -0.031 0.000 2.506 74 L HA 0.622 4.962 4.340 -0.000 0.000 0.257 74 L C -1.027 175.778 176.870 -0.109 0.000 0.964 74 L CA -0.775 54.024 54.840 -0.068 0.000 0.836 74 L CB 2.499 44.513 42.059 -0.077 0.000 1.384 74 L HN 0.240 nan 8.230 nan 0.000 0.410 75 T N 3.674 118.158 114.554 -0.116 0.000 2.848 75 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 75 T C -1.002 173.586 174.700 -0.187 0.000 0.995 75 T CA -0.379 61.630 62.100 -0.151 0.000 0.970 75 T CB 1.629 70.433 68.868 -0.107 0.000 0.976 75 T HN 0.371 nan 8.240 nan 0.000 0.441 76 L N 3.625 124.684 121.223 -0.273 0.000 2.305 76 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 76 L C 0.261 176.867 176.870 -0.439 0.000 1.013 76 L CA -0.413 54.196 54.840 -0.387 0.000 0.819 76 L CB 1.205 42.979 42.059 -0.475 0.000 1.227 76 L HN 0.480 nan 8.230 nan 0.000 0.417 77 R N 4.080 124.342 120.500 -0.397 0.000 2.275 77 R HA 0.446 4.786 4.340 -0.000 0.000 0.326 77 R C -1.084 175.042 176.300 -0.290 0.000 0.973 77 R CA -0.508 55.442 56.100 -0.250 0.000 0.854 77 R CB 0.869 31.099 30.300 -0.116 0.000 1.156 77 R HN 0.402 nan 8.270 nan 0.000 0.487 78 Y N -0.079 120.266 120.300 0.076 0.000 2.374 78 Y HA 0.029 4.579 4.550 -0.000 0.000 0.322 78 Y C 1.952 177.894 175.900 0.071 0.000 1.275 78 Y CA -0.337 57.818 58.100 0.092 0.000 1.307 78 Y CB 1.226 39.770 38.460 0.141 0.000 1.282 78 Y HN 0.566 nan 8.280 nan 0.000 0.509 79 S N -1.454 114.392 115.700 0.244 0.000 2.419 79 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 79 S C 1.255 175.932 174.600 0.129 0.000 1.016 79 S CA 1.511 59.801 58.200 0.151 0.000 0.974 79 S CB -0.838 62.443 63.200 0.135 0.000 0.786 79 S HN 0.855 nan 8.310 nan 0.000 0.492 80 T N -2.659 111.974 114.554 0.131 0.000 3.085 80 T HA 0.620 4.970 4.350 -0.000 0.000 0.264 80 T C 0.580 175.295 174.700 0.024 0.000 1.019 80 T CA 0.078 62.211 62.100 0.055 0.000 0.910 80 T CB 0.490 69.358 68.868 -0.000 0.000 1.059 80 T HN 0.840 nan 8.240 nan 0.000 0.542 81 G N -0.137 108.738 108.800 0.124 0.000 2.325 81 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 81 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 81 G C -1.541 173.545 174.900 0.311 0.000 1.448 81 G CA -0.696 44.497 45.100 0.155 0.000 0.838 81 G HN 0.204 nan 8.290 nan 0.000 0.579 82 T N -0.278 114.454 114.554 0.297 0.000 2.900 82 T HA 0.775 5.125 4.350 -0.000 0.000 0.295 82 T C -0.155 174.579 174.700 0.058 0.000 1.044 82 T CA -0.185 62.003 62.100 0.146 0.000 0.995 82 T CB 1.694 70.589 68.868 0.045 0.000 1.072 82 T HN 1.707 nan 8.240 nan 0.000 0.473 83 V N -0.650 119.146 119.914 -0.197 0.000 2.962 83 V HA 0.995 5.115 4.120 -0.000 0.000 0.313 83 V C -0.456 175.393 176.094 -0.409 0.000 1.099 83 V CA -0.692 61.323 62.300 -0.476 0.000 0.971 83 V CB 2.055 33.237 31.823 -1.068 0.000 1.028 83 V HN 0.820 nan 8.190 nan 0.000 0.430 84 S N 0.431 115.898 115.700 -0.388 0.000 2.595 84 S HA 1.022 5.492 4.470 -0.000 0.000 0.281 84 S C 0.008 174.449 174.600 -0.265 0.000 1.117 84 S CA 0.359 58.397 58.200 -0.270 0.000 0.873 84 S CB 1.726 64.826 63.200 -0.167 0.000 1.108 84 S HN 1.988 nan 8.310 nan 0.000 0.477 85 G N 1.371 110.065 108.800 -0.177 0.000 2.498 85 G HA2 0.475 4.435 3.960 -0.000 0.000 0.181 85 G HA3 0.475 4.435 3.960 -0.000 0.000 0.181 85 G C -1.876 173.019 174.900 -0.009 0.000 1.169 85 G CA -0.041 44.976 45.100 -0.139 0.000 0.992 85 G HN 1.152 nan 8.290 nan 0.000 0.490 86 F N -0.983 118.904 119.950 -0.105 0.000 2.662 86 F HA 0.856 5.383 4.527 -0.000 0.000 0.312 86 F C -0.894 174.808 175.800 -0.164 0.000 1.113 86 F CA -1.525 56.405 58.000 -0.116 0.000 0.951 86 F CB 1.137 40.078 39.000 -0.098 0.000 1.344 86 F HN 0.461 nan 8.300 nan 0.000 0.462 87 L N 1.841 123.076 121.223 0.021 0.000 2.375 87 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 87 L C -0.211 176.550 176.870 -0.183 0.000 1.107 87 L CA -0.388 54.353 54.840 -0.164 0.000 0.806 87 L CB 1.642 43.631 42.059 -0.116 0.000 1.146 87 L HN 0.811 nan 8.230 nan 0.000 0.447 88 S N 1.048 116.462 115.700 -0.477 0.000 2.550 88 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 88 S C -1.340 172.933 174.600 -0.546 0.000 1.145 88 S CA -0.675 57.256 58.200 -0.448 0.000 0.852 88 S CB 2.393 65.340 63.200 -0.421 0.000 1.119 88 S HN 0.562 nan 8.310 nan 0.000 0.465 89 Q N 1.429 121.102 119.800 -0.212 0.000 2.337 89 Q HA 0.618 4.958 4.340 -0.000 0.000 0.266 89 Q C -1.835 174.283 176.000 0.196 0.000 1.023 89 Q CA -0.437 55.361 55.803 -0.009 0.000 0.829 89 Q CB 1.407 30.116 28.738 -0.048 0.000 1.306 89 Q HN 0.676 nan 8.270 nan 0.000 0.449 90 D N 2.209 122.803 120.400 0.324 0.000 2.692 90 D HA 0.359 4.999 4.640 -0.000 0.000 0.290 90 D C -1.068 175.323 176.300 0.152 0.000 1.281 90 D CA -0.511 53.660 54.000 0.285 0.000 0.804 90 D CB 1.474 42.521 40.800 0.411 0.000 1.331 90 D HN 0.592 nan 8.370 nan 0.000 0.432 91 I N 1.554 122.195 120.570 0.118 0.000 2.529 91 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 91 I C 0.092 176.215 176.117 0.010 0.000 1.082 91 I CA 0.002 61.339 61.300 0.062 0.000 1.406 91 I CB 0.595 38.638 38.000 0.071 0.000 1.405 91 I HN 0.146 nan 8.210 nan 0.000 0.548 92 I N 5.105 125.663 120.570 -0.019 0.000 2.466 92 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 92 I C -0.057 176.054 176.117 -0.011 0.000 1.026 92 I CA -0.616 60.649 61.300 -0.058 0.000 1.078 92 I CB 2.128 40.051 38.000 -0.128 0.000 1.249 92 I HN 0.530 nan 8.210 nan 0.000 0.429 93 T N 3.100 117.658 114.554 0.006 0.000 2.767 93 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 93 T C -0.391 174.332 174.700 0.039 0.000 0.963 93 T CA -0.646 61.469 62.100 0.025 0.000 1.019 93 T CB 1.336 70.223 68.868 0.033 0.000 0.923 93 T HN 0.258 nan 8.240 nan 0.000 0.468 94 V N 2.590 122.531 119.914 0.045 0.000 2.340 94 V HA 0.662 4.782 4.120 -0.000 0.000 0.277 94 V C 1.093 177.207 176.094 0.033 0.000 1.017 94 V CA -0.471 61.870 62.300 0.068 0.000 0.820 94 V CB 0.371 32.250 31.823 0.094 0.000 1.028 94 V HN 1.408 nan 8.190 nan 0.000 0.436 95 G N 3.052 111.870 108.800 0.031 0.000 2.338 95 G HA2 0.113 4.073 3.960 -0.000 0.000 0.296 95 G HA3 0.113 4.073 3.960 -0.000 0.000 0.296 95 G C 1.175 176.084 174.900 0.015 0.000 1.040 95 G CA 0.711 45.818 45.100 0.012 0.000 1.004 95 G HN 2.285 nan 8.290 nan 0.000 0.509 96 G N -1.652 107.161 108.800 0.021 0.000 2.199 96 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 96 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 96 G C 0.476 175.386 174.900 0.018 0.000 0.982 96 G CA 0.477 45.589 45.100 0.020 0.000 0.632 96 G HN 1.331 nan 8.290 nan 0.000 0.529 97 I N 1.764 122.345 120.570 0.018 0.000 2.385 97 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 97 I C 0.189 176.316 176.117 0.016 0.000 0.988 97 I CA -0.318 60.990 61.300 0.014 0.000 1.265 97 I CB 1.766 39.775 38.000 0.013 0.000 1.388 97 I HN 0.014 nan 8.210 nan 0.000 0.480 98 T N 5.724 120.286 114.554 0.012 0.000 2.807 98 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 98 T C -0.904 173.801 174.700 0.009 0.000 0.993 98 T CA -0.513 61.596 62.100 0.014 0.000 0.970 98 T CB 1.906 70.785 68.868 0.019 0.000 0.950 98 T HN 0.312 nan 8.240 nan 0.000 0.441 99 V N 3.240 123.159 119.914 0.009 0.000 2.777 99 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 99 V C -0.443 175.661 176.094 0.016 0.000 1.112 99 V CA -0.555 61.749 62.300 0.007 0.000 0.917 99 V CB 2.404 34.227 31.823 -0.000 0.000 1.018 99 V HN 0.962 nan 8.190 nan 0.000 0.426 100 T N 5.832 120.400 114.554 0.022 0.000 2.752 100 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 100 T C -0.445 174.280 174.700 0.041 0.000 0.923 100 T CA 0.335 62.457 62.100 0.037 0.000 1.112 100 T CB 0.697 69.584 68.868 0.031 0.000 0.884 100 T HN 0.724 nan 8.240 nan 0.000 0.525 101 Q N 3.146 122.987 119.800 0.069 0.000 2.347 101 Q HA 0.473 4.813 4.340 -0.000 0.000 0.271 101 Q C -1.063 175.035 176.000 0.163 0.000 1.064 101 Q CA -0.691 55.165 55.803 0.088 0.000 0.800 101 Q CB 1.291 30.064 28.738 0.059 0.000 1.304 101 Q HN 0.452 nan 8.270 nan 0.000 0.438 102 M N 4.772 124.435 119.600 0.105 0.000 2.180 102 M HA 0.421 4.901 4.480 -0.000 0.000 0.358 102 M C -0.936 175.437 176.300 0.122 0.000 1.233 102 M CA -0.168 55.165 55.300 0.055 0.000 1.114 102 M CB -0.068 32.526 32.600 -0.011 0.000 1.594 102 M HN 0.704 nan 8.290 nan 0.000 0.467 103 F N 0.112 120.006 119.950 -0.093 0.000 2.664 103 F HA 0.869 5.396 4.527 -0.000 0.000 0.317 103 F C -0.057 175.668 175.800 -0.125 0.000 1.108 103 F CA -1.481 56.450 58.000 -0.115 0.000 0.957 103 F CB 0.857 39.740 39.000 -0.195 0.000 1.365 103 F HN 0.510 nan 8.300 nan 0.000 0.475 104 G N 0.699 109.512 108.800 0.022 0.000 2.325 104 G HA2 0.430 4.390 3.960 -0.000 0.000 0.298 104 G HA3 0.430 4.390 3.960 -0.000 0.000 0.298 104 G C -1.161 173.660 174.900 -0.133 0.000 1.134 104 G CA -0.585 44.438 45.100 -0.128 0.000 0.876 104 G HN 0.681 nan 8.290 nan 0.000 0.452 105 E N 1.817 121.720 120.200 -0.496 0.000 2.044 105 E HA 0.189 4.539 4.350 -0.000 0.000 0.282 105 E C -0.418 175.875 176.600 -0.511 0.000 1.031 105 E CA -0.315 55.785 56.400 -0.500 0.000 0.824 105 E CB 1.836 30.981 29.700 -0.925 0.000 1.076 105 E HN 0.156 nan 8.360 nan 0.000 0.395 106 V N 3.659 123.439 119.914 -0.224 0.000 2.432 106 V HA 0.024 4.144 4.120 -0.000 0.000 0.271 106 V C 1.281 177.242 176.094 -0.222 0.000 1.046 106 V CA 0.272 62.406 62.300 -0.277 0.000 0.945 106 V CB 1.184 32.785 31.823 -0.369 0.000 0.992 106 V HN 0.800 nan 8.190 nan 0.000 0.471 107 T N 0.829 115.250 114.554 -0.222 0.000 3.023 107 T HA 0.317 4.667 4.350 -0.000 0.000 0.253 107 T C 0.305 174.772 174.700 -0.389 0.000 1.038 107 T CA -0.127 61.878 62.100 -0.159 0.000 0.962 107 T CB 0.135 69.014 68.868 0.019 0.000 1.018 107 T HN 0.625 nan 8.240 nan 0.000 0.521 108 E N 1.058 120.942 120.200 -0.527 0.000 2.244 108 E HA 0.521 4.871 4.350 -0.000 0.000 0.260 108 E C -1.524 174.658 176.600 -0.697 0.000 0.884 108 E CA -0.295 55.574 56.400 -0.885 0.000 0.777 108 E CB 2.133 31.577 29.700 -0.426 0.000 1.197 108 E HN 0.228 nan 8.360 nan 0.000 0.416 109 M N 4.169 123.316 119.600 -0.756 0.000 2.060 109 M HA 0.296 4.776 4.480 -0.000 0.000 0.231 109 M C -2.849 173.500 176.300 0.081 0.000 0.936 109 M CA -1.812 53.275 55.300 -0.356 0.000 0.981 109 M CB 1.371 33.771 32.600 -0.333 0.000 2.216 109 M HN 0.113 nan 8.290 nan 0.000 0.399 110 P HA 0.029 nan 4.420 nan 0.000 0.261 110 P C 0.242 177.743 177.300 0.335 0.000 1.173 110 P CA 0.342 63.644 63.100 0.337 0.000 0.760 110 P CB 0.782 32.651 31.700 0.282 0.000 0.783 111 A N 4.044 127.006 122.820 0.236 0.000 1.917 111 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 111 A C 0.780 178.412 177.584 0.079 0.000 1.182 111 A CA 1.545 53.671 52.037 0.148 0.000 0.633 111 A CB -0.772 18.278 19.000 0.083 0.000 0.819 111 A HN 0.467 nan 8.150 nan 0.000 0.448 112 L N 0.128 121.383 121.223 0.055 0.000 2.280 112 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 112 L C -1.629 175.208 176.870 -0.056 0.000 1.023 112 L CA -1.391 53.431 54.840 -0.031 0.000 0.819 112 L CB 1.679 43.721 42.059 -0.028 0.000 1.212 112 L HN 0.093 nan 8.230 nan 0.000 0.420 113 P HA 0.091 nan 4.420 nan 0.000 0.267 113 P C 1.184 178.285 177.300 -0.332 0.000 1.289 113 P CA 0.351 63.249 63.100 -0.336 0.000 0.866 113 P CB 0.226 31.648 31.700 -0.464 0.000 1.309 114 F N -0.540 119.407 119.950 -0.005 0.000 2.502 114 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 114 F C 2.345 178.156 175.800 0.017 0.000 1.111 114 F CA 0.604 58.593 58.000 -0.020 0.000 1.445 114 F CB -0.591 38.430 39.000 0.035 0.000 1.081 114 F HN -0.199 nan 8.300 nan 0.000 0.558 115 M N -0.345 119.316 119.600 0.102 0.000 2.446 115 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 115 M C 1.700 177.931 176.300 -0.114 0.000 1.066 115 M CA 1.364 56.641 55.300 -0.039 0.000 1.087 115 M CB -0.882 31.652 32.600 -0.111 0.000 1.406 115 M HN 0.245 nan 8.290 nan 0.000 0.459 116 L N -0.760 120.398 121.223 -0.110 0.000 2.592 116 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 116 L C 0.933 177.700 176.870 -0.172 0.000 1.127 116 L CA -0.491 54.275 54.840 -0.124 0.000 0.884 116 L CB -0.261 41.734 42.059 -0.107 0.000 1.065 116 L HN 0.024 nan 8.230 nan 0.000 0.457 117 A N 0.243 122.916 122.820 -0.245 0.000 2.347 117 A HA 0.158 4.478 4.320 -0.000 0.000 0.287 117 A C 1.129 178.464 177.584 -0.415 0.000 1.199 117 A CA -0.314 51.381 52.037 -0.569 0.000 0.851 117 A CB 0.286 18.641 19.000 -1.075 0.000 1.118 117 A HN 0.165 nan 8.150 nan 0.000 0.525 118 E N 1.760 121.679 120.200 -0.468 0.000 2.208 118 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 118 E C 0.209 176.470 176.600 -0.566 0.000 0.988 118 E CA 0.663 56.784 56.400 -0.465 0.000 0.828 118 E CB -0.120 29.268 29.700 -0.520 0.000 0.763 118 E HN 0.808 nan 8.360 nan 0.000 0.478 119 F N -0.081 119.525 119.950 -0.574 0.000 2.378 119 F HA 0.274 4.801 4.527 0.000 0.000 0.319 119 F C 0.991 176.515 175.800 -0.460 0.000 1.155 119 F CA -0.788 56.833 58.000 -0.631 0.000 1.157 119 F CB 0.617 39.317 39.000 -0.500 0.000 1.252 119 F HN -0.342 nan 8.300 nan 0.000 0.550 120 D N 0.458 120.727 120.400 -0.219 0.000 2.259 120 D HA 0.232 4.872 4.640 -0.000 0.000 0.216 120 D C 0.873 176.920 176.300 -0.422 0.000 0.961 120 D CA 1.084 54.885 54.000 -0.331 0.000 0.878 120 D CB 0.470 41.277 40.800 0.011 0.000 1.009 120 D HN 0.754 nan 8.370 nan 0.000 0.490 121 G N -0.390 108.128 108.800 -0.469 0.000 2.911 121 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 121 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 121 G C -1.599 172.684 174.900 -1.027 0.000 1.283 121 G CA -0.307 44.039 45.100 -1.257 0.000 0.805 121 G HN -0.035 nan 8.290 nan 0.000 0.548 122 V N -0.568 118.578 119.914 -1.280 0.000 2.888 122 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 122 V C -0.764 174.989 176.094 -0.567 0.000 1.114 122 V CA -0.653 61.173 62.300 -0.789 0.000 0.940 122 V CB 2.061 33.579 31.823 -0.508 0.000 1.021 122 V HN 0.579 nan 8.190 nan 0.000 0.426 123 V N 2.865 122.489 119.914 -0.484 0.000 2.304 123 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 123 V C 0.839 176.851 176.094 -0.136 0.000 1.018 123 V CA -0.399 61.709 62.300 -0.319 0.000 0.814 123 V CB 1.410 32.967 31.823 -0.443 0.000 1.021 123 V HN 1.023 nan 8.190 nan 0.000 0.440 124 G N 5.224 114.005 108.800 -0.033 0.000 2.343 124 G HA2 0.317 4.277 3.960 -0.000 0.000 0.254 124 G HA3 0.317 4.277 3.960 -0.000 0.000 0.254 124 G C 0.520 175.420 174.900 0.001 0.000 1.277 124 G CA -0.313 44.807 45.100 0.033 0.000 0.909 124 G HN 0.533 nan 8.290 nan 0.000 0.502 125 M N 2.867 122.442 119.600 -0.042 0.000 2.404 125 M HA 0.198 4.678 4.480 -0.000 0.000 0.271 125 M C 1.290 177.646 176.300 0.094 0.000 1.128 125 M CA -0.663 54.525 55.300 -0.186 0.000 0.982 125 M CB 0.269 32.537 32.600 -0.553 0.000 1.445 125 M HN 0.523 nan 8.290 nan 0.000 0.495 126 G N -0.090 108.823 108.800 0.190 0.000 2.535 126 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 126 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 126 G C -0.718 174.242 174.900 0.099 0.000 1.350 126 G CA -0.477 44.802 45.100 0.298 0.000 1.039 126 G HN 0.132 nan 8.290 nan 0.000 0.509 127 F N -1.143 118.832 119.950 0.041 0.000 2.370 127 F HA 0.339 4.866 4.527 -0.000 0.000 0.324 127 F C 1.631 177.445 175.800 0.023 0.000 1.116 127 F CA -0.507 57.490 58.000 -0.005 0.000 1.123 127 F CB 1.526 40.445 39.000 -0.135 0.000 1.238 127 F HN 0.279 nan 8.300 nan 0.000 0.536 128 I N 0.713 121.417 120.570 0.222 0.000 2.567 128 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 128 I C 1.628 177.806 176.117 0.102 0.000 1.184 128 I CA 1.299 62.678 61.300 0.132 0.000 1.451 128 I CB -0.076 37.986 38.000 0.103 0.000 1.089 128 I HN 0.689 nan 8.210 nan 0.000 0.441 129 E N 0.341 120.606 120.200 0.107 0.000 2.153 129 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 129 E C 1.560 178.181 176.600 0.035 0.000 0.988 129 E CA 0.947 57.370 56.400 0.039 0.000 0.811 129 E CB 0.049 29.734 29.700 -0.025 0.000 0.746 129 E HN 0.472 nan 8.360 nan 0.000 0.466 130 Q N -0.550 119.291 119.800 0.068 0.000 2.247 130 Q HA 0.302 4.642 4.340 -0.000 0.000 0.204 130 Q C -0.293 175.741 176.000 0.057 0.000 0.872 130 Q CA 0.019 55.856 55.803 0.057 0.000 0.951 130 Q CB 0.877 29.663 28.738 0.080 0.000 1.099 130 Q HN 0.125 nan 8.270 nan 0.000 0.501 131 A N 1.488 124.344 122.820 0.061 0.000 2.409 131 A HA 0.337 4.657 4.320 -0.000 0.000 0.262 131 A C 0.179 177.776 177.584 0.021 0.000 1.113 131 A CA -0.348 51.719 52.037 0.049 0.000 0.790 131 A CB 0.239 19.273 19.000 0.057 0.000 1.046 131 A HN 0.114 nan 8.150 nan 0.000 0.496 132 I N 1.895 122.468 120.570 0.006 0.000 2.529 132 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 132 I C 1.539 177.649 176.117 -0.012 0.000 1.082 132 I CA 1.289 62.579 61.300 -0.016 0.000 1.406 132 I CB 0.009 37.982 38.000 -0.045 0.000 1.405 132 I HN 1.111 nan 8.210 nan 0.000 0.548 133 G N 5.926 114.717 108.800 -0.015 0.000 2.166 133 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 133 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 133 G C 0.819 175.717 174.900 -0.004 0.000 0.986 133 G CA 0.471 45.564 45.100 -0.013 0.000 0.683 133 G HN 0.772 nan 8.290 nan 0.000 0.527 134 R N -2.700 117.802 120.500 0.004 0.000 3.516 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.271 134 R C 0.431 176.739 176.300 0.015 0.000 1.098 134 R CA 0.744 56.851 56.100 0.012 0.000 0.732 134 R CB -2.415 27.890 30.300 0.008 0.000 1.152 134 R HN 0.583 nan 8.270 nan 0.000 0.455 135 V N 1.419 121.343 119.914 0.015 0.000 2.508 135 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 135 V C 1.276 177.390 176.094 0.033 0.000 1.041 135 V CA 0.113 62.423 62.300 0.018 0.000 1.016 135 V CB 1.625 33.456 31.823 0.014 0.000 0.984 135 V HN 0.199 nan 8.190 nan 0.000 0.478 136 T N 8.887 123.460 114.554 0.031 0.000 2.822 136 T HA 0.096 4.446 4.350 -0.000 0.000 0.288 136 T C -2.150 172.580 174.700 0.049 0.000 0.991 136 T CA -0.236 61.888 62.100 0.039 0.000 1.176 136 T CB 0.303 69.188 68.868 0.029 0.000 0.951 136 T HN 0.520 nan 8.240 nan 0.000 0.526 137 P HA 0.226 nan 4.420 nan 0.000 0.272 137 P C 1.173 178.516 177.300 0.071 0.000 1.230 137 P CA -0.539 62.605 63.100 0.073 0.000 0.788 137 P CB 0.618 32.373 31.700 0.091 0.000 0.949 138 I N 0.808 121.420 120.570 0.070 0.000 2.286 138 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 138 I C 1.765 177.935 176.117 0.088 0.000 1.115 138 I CA 1.392 62.730 61.300 0.063 0.000 1.392 138 I CB -0.149 37.880 38.000 0.049 0.000 1.065 138 I HN 0.246 nan 8.210 nan 0.000 0.418 139 F N 1.470 121.398 119.950 -0.037 0.000 2.325 139 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 139 F C 1.798 177.609 175.800 0.018 0.000 1.090 139 F CA 1.475 59.459 58.000 -0.026 0.000 1.392 139 F CB -0.069 38.897 39.000 -0.057 0.000 1.053 139 F HN 0.142 nan 8.300 nan 0.000 0.521 140 D N -0.057 120.366 120.400 0.038 0.000 2.117 140 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 140 D C 1.721 177.975 176.300 -0.076 0.000 0.982 140 D CA 1.491 55.477 54.000 -0.024 0.000 0.828 140 D CB -0.505 40.319 40.800 0.040 0.000 0.967 140 D HN 0.372 nan 8.370 nan 0.000 0.464 141 N N -0.192 118.479 118.700 -0.047 0.000 2.223 141 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 141 N C 1.687 177.143 175.510 -0.091 0.000 1.016 141 N CA 0.462 53.483 53.050 -0.048 0.000 0.863 141 N CB 0.082 38.561 38.487 -0.015 0.000 0.983 141 N HN 0.146 nan 8.380 nan 0.000 0.429 142 I N 0.688 121.166 120.570 -0.153 0.000 2.286 142 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 142 I C 1.943 177.905 176.117 -0.259 0.000 1.104 142 I CA 0.841 62.025 61.300 -0.195 0.000 1.397 142 I CB -0.120 37.745 38.000 -0.226 0.000 1.072 142 I HN 0.127 nan 8.210 nan 0.000 0.417 143 I N 0.269 120.604 120.570 -0.392 0.000 2.264 143 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 143 I C 2.436 178.466 176.117 -0.144 0.000 1.111 143 I CA 1.290 62.409 61.300 -0.303 0.000 1.382 143 I CB -0.187 37.633 38.000 -0.301 0.000 1.060 143 I HN 0.159 nan 8.210 nan 0.000 0.418 144 S N -0.053 115.580 115.700 -0.111 0.000 2.447 144 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 144 S C 1.821 176.391 174.600 -0.049 0.000 1.006 144 S CA 0.840 59.004 58.200 -0.061 0.000 0.957 144 S CB -0.132 63.042 63.200 -0.043 0.000 0.773 144 S HN 0.496 nan 8.310 nan 0.000 0.507 145 Q N 0.237 120.000 119.800 -0.060 0.000 2.224 145 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 145 Q C 1.396 177.375 176.000 -0.035 0.000 0.970 145 Q CA 0.649 56.427 55.803 -0.041 0.000 0.865 145 Q CB -0.240 28.472 28.738 -0.042 0.000 0.922 145 Q HN 0.611 nan 8.270 nan 0.000 0.445 146 G N 1.172 109.945 108.800 -0.045 0.000 2.246 146 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 146 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 146 G C 0.616 175.503 174.900 -0.021 0.000 1.055 146 G CA 0.444 45.525 45.100 -0.031 0.000 0.851 146 G HN 0.422 nan 8.290 nan 0.000 0.500 147 V N -3.163 116.736 119.914 -0.026 0.000 3.621 147 V HA 0.541 4.661 4.120 -0.000 0.000 0.263 147 V C 1.366 177.459 176.094 -0.001 0.000 1.272 147 V CA 0.321 62.615 62.300 -0.011 0.000 1.080 147 V CB 0.005 31.822 31.823 -0.010 0.000 0.816 147 V HN 0.351 nan 8.190 nan 0.000 0.451 148 L N 1.702 122.920 121.223 -0.007 0.000 2.397 148 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 148 L C 1.697 178.585 176.870 0.030 0.000 1.148 148 L CA 0.135 54.988 54.840 0.021 0.000 0.825 148 L CB 0.936 43.011 42.059 0.027 0.000 1.117 148 L HN 0.191 nan 8.230 nan 0.000 0.456 149 K N 2.049 122.475 120.400 0.044 0.000 2.026 149 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 149 K C 0.112 176.740 176.600 0.046 0.000 1.048 149 K CA 1.257 57.568 56.287 0.040 0.000 0.929 149 K CB 0.304 32.830 32.500 0.044 0.000 0.713 149 K HN 0.627 nan 8.250 nan 0.000 0.439 150 E N 0.334 120.575 120.200 0.068 0.000 2.277 150 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 150 E C -1.345 175.333 176.600 0.129 0.000 0.901 150 E CA -0.747 55.698 56.400 0.075 0.000 0.782 150 E CB 1.715 31.452 29.700 0.061 0.000 1.228 150 E HN 0.081 nan 8.360 nan 0.000 0.424 151 D N 2.118 122.601 120.400 0.137 0.000 2.688 151 D HA 0.116 4.756 4.640 -0.000 0.000 0.228 151 D C -0.491 176.012 176.300 0.339 0.000 1.116 151 D CA 0.281 54.428 54.000 0.245 0.000 1.023 151 D CB -0.007 40.898 40.800 0.176 0.000 1.100 151 D HN 0.187 nan 8.370 nan 0.000 0.487 152 V N -1.522 118.593 119.914 0.336 0.000 3.130 152 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 152 V C -0.914 175.268 176.094 0.148 0.000 1.158 152 V CA -1.182 61.188 62.300 0.117 0.000 1.029 152 V CB 2.146 33.956 31.823 -0.022 0.000 1.057 152 V HN 0.040 nan 8.190 nan 0.000 0.436 153 F N -0.222 119.645 119.950 -0.138 0.000 2.613 153 F HA 0.966 5.493 4.527 -0.000 0.000 0.314 153 F C -0.407 175.379 175.800 -0.024 0.000 1.075 153 F CA -0.814 57.089 58.000 -0.162 0.000 0.945 153 F CB 1.634 40.377 39.000 -0.429 0.000 1.310 153 F HN 0.586 nan 8.300 nan 0.000 0.467 154 S N 0.770 116.571 115.700 0.168 0.000 2.546 154 S HA 0.742 5.212 4.470 -0.000 0.000 0.274 154 S C -1.860 172.703 174.600 -0.061 0.000 1.121 154 S CA -0.550 57.712 58.200 0.103 0.000 0.887 154 S CB 1.654 64.971 63.200 0.195 0.000 1.094 154 S HN 0.501 nan 8.310 nan 0.000 0.474 155 F N 2.166 121.889 119.950 -0.377 0.000 2.493 155 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 155 F C -0.746 174.670 175.800 -0.640 0.000 1.126 155 F CA -0.709 57.034 58.000 -0.428 0.000 0.937 155 F CB 1.371 40.112 39.000 -0.432 0.000 1.146 155 F HN 0.604 nan 8.300 nan 0.000 0.442 156 Y N 4.652 124.747 120.300 -0.342 0.000 2.328 156 Y HA 0.457 5.007 4.550 -0.000 0.000 0.333 156 Y C -1.739 174.173 175.900 0.020 0.000 0.958 156 Y CA -1.493 56.517 58.100 -0.151 0.000 1.167 156 Y CB 0.663 39.130 38.460 0.012 0.000 1.151 156 Y HN 0.546 nan 8.280 nan 0.000 0.470 157 Y N 5.973 125.895 120.300 -0.631 0.000 2.356 157 Y HA 0.219 4.769 4.550 0.000 0.000 0.334 157 Y C 0.341 175.770 175.900 -0.784 0.000 0.958 157 Y CA -1.260 56.375 58.100 -0.775 0.000 1.196 157 Y CB 1.084 38.987 38.460 -0.929 0.000 1.137 157 Y HN 0.631 nan 8.280 nan 0.000 0.485 158 N N 2.527 120.881 118.700 -0.576 0.000 2.444 158 N HA 0.116 4.856 4.740 -0.000 0.000 0.255 158 N C -0.160 175.341 175.510 -0.015 0.000 1.255 158 N CA -0.276 52.585 53.050 -0.315 0.000 0.933 158 N CB 0.634 39.049 38.487 -0.120 0.000 1.143 158 N HN 0.573 nan 8.380 nan 0.000 0.453 159 R N 0.596 121.098 120.500 0.004 0.000 2.784 159 R HA 0.047 4.387 4.340 -0.000 0.000 0.266 159 R C -0.251 176.053 176.300 0.007 0.000 1.044 159 R CA -0.078 56.030 56.100 0.013 0.000 1.151 159 R CB 0.008 30.309 30.300 0.001 0.000 1.037 159 R HN 0.549 nan 8.270 nan 0.000 0.478 160 D N -0.718 119.672 120.400 -0.017 0.000 2.382 160 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 160 D C -0.707 175.582 176.300 -0.019 0.000 1.146 160 D CA 0.499 54.474 54.000 -0.041 0.000 0.897 160 D CB 0.786 41.554 40.800 -0.053 0.000 1.197 160 D HN 0.236 nan 8.370 nan 0.000 0.432 161 S N 0.859 116.547 115.700 -0.019 0.000 2.546 161 S HA 0.227 4.697 4.470 -0.000 0.000 0.274 161 S C 0.486 175.084 174.600 -0.003 0.000 1.121 161 S CA -0.652 57.547 58.200 -0.002 0.000 0.887 161 S CB 1.367 64.575 63.200 0.013 0.000 1.094 161 S HN 0.465 nan 8.310 nan 0.000 0.474 162 E N 1.804 122.006 120.200 0.003 0.000 2.152 162 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 162 E C 0.681 177.288 176.600 0.011 0.000 0.983 162 E CA 0.553 56.956 56.400 0.005 0.000 0.818 162 E CB -0.011 29.694 29.700 0.007 0.000 0.758 162 E HN 0.759 nan 8.360 nan 0.000 0.467 163 N N -0.291 118.418 118.700 0.015 0.000 2.447 163 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 163 N C -0.127 175.396 175.510 0.021 0.000 1.226 163 N CA -0.347 52.714 53.050 0.019 0.000 0.980 163 N CB 1.382 39.881 38.487 0.020 0.000 1.206 163 N HN -0.262 nan 8.380 nan 0.000 0.558 164 S N -0.743 114.971 115.700 0.023 0.000 2.651 164 S HA 0.016 4.486 4.470 -0.000 0.000 0.246 164 S C 0.954 175.572 174.600 0.030 0.000 1.039 164 S CA -0.583 57.632 58.200 0.026 0.000 1.013 164 S CB -0.098 63.117 63.200 0.026 0.000 0.861 164 S HN 0.695 nan 8.310 nan 0.000 0.485 165 Q N 0.953 120.772 119.800 0.032 0.000 2.391 165 Q HA 0.196 4.535 4.340 -0.000 0.000 0.211 165 Q C 0.680 176.710 176.000 0.050 0.000 0.908 165 Q CA 0.167 55.992 55.803 0.037 0.000 0.920 165 Q CB -0.103 28.654 28.738 0.031 0.000 1.056 165 Q HN 0.367 nan 8.270 nan 0.000 0.523 166 S N 1.857 117.589 115.700 0.053 0.000 2.537 166 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 166 S C 0.196 174.844 174.600 0.079 0.000 1.272 166 S CA -1.150 57.096 58.200 0.077 0.000 1.050 166 S CB 0.929 64.174 63.200 0.075 0.000 0.961 166 S HN 0.442 nan 8.310 nan 0.000 0.496 167 L N 1.659 122.950 121.223 0.115 0.000 2.380 167 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 167 L C 1.180 178.108 176.870 0.096 0.000 1.138 167 L CA -0.624 54.280 54.840 0.107 0.000 0.832 167 L CB 0.093 42.235 42.059 0.137 0.000 1.124 167 L HN 0.768 nan 8.230 nan 0.000 0.454 168 G N 2.179 111.004 108.800 0.042 0.000 2.422 168 G HA2 0.380 4.340 3.960 -0.000 0.000 0.218 168 G HA3 0.380 4.340 3.960 -0.000 0.000 0.218 168 G C 0.576 175.515 174.900 0.065 0.000 1.140 168 G CA 0.562 45.668 45.100 0.009 0.000 0.775 168 G HN 1.236 nan 8.290 nan 0.000 0.545 169 G N -1.995 106.852 108.800 0.079 0.000 2.321 169 G HA2 0.486 4.446 3.960 -0.000 0.000 0.296 169 G HA3 0.486 4.446 3.960 -0.000 0.000 0.296 169 G C -1.966 173.025 174.900 0.152 0.000 1.287 169 G CA -0.097 45.051 45.100 0.081 0.000 0.846 169 G HN 0.495 nan 8.290 nan 0.000 0.508 170 Q N -0.729 119.155 119.800 0.140 0.000 2.443 170 Q HA 0.506 4.846 4.340 -0.000 0.000 0.258 170 Q C -2.142 173.766 176.000 -0.154 0.000 0.967 170 Q CA -0.756 55.068 55.803 0.035 0.000 0.951 170 Q CB 2.374 31.182 28.738 0.116 0.000 1.459 170 Q HN 0.908 nan 8.270 nan 0.000 0.415 171 I N 4.093 124.452 120.570 -0.351 0.000 2.362 171 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 171 I C -1.219 174.706 176.117 -0.319 0.000 0.994 171 I CA -0.800 60.139 61.300 -0.602 0.000 1.158 171 I CB 1.318 38.643 38.000 -1.125 0.000 1.315 171 I HN 0.442 nan 8.210 nan 0.000 0.451 172 V N 8.079 127.903 119.914 -0.150 0.000 2.407 172 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 172 V C 0.124 176.230 176.094 0.021 0.000 1.037 172 V CA -0.571 61.721 62.300 -0.012 0.000 0.900 172 V CB 1.184 33.076 31.823 0.116 0.000 0.983 172 V HN 0.551 nan 8.190 nan 0.000 0.459 173 L N 4.639 125.887 121.223 0.042 0.000 2.264 173 L HA 0.699 5.039 4.340 -0.000 0.000 0.289 173 L C 1.152 178.138 176.870 0.194 0.000 1.044 173 L CA 0.105 55.047 54.840 0.171 0.000 0.807 173 L CB 1.059 43.211 42.059 0.155 0.000 1.192 173 L HN 0.953 nan 8.230 nan 0.000 0.425 174 G N 1.987 110.948 108.800 0.269 0.000 2.159 174 G HA2 0.005 3.965 3.960 -0.000 0.000 0.227 174 G HA3 0.005 3.965 3.960 -0.000 0.000 0.227 174 G C 0.205 175.190 174.900 0.142 0.000 0.986 174 G CA -0.133 45.086 45.100 0.198 0.000 0.651 174 G HN 1.217 nan 8.290 nan 0.000 0.523 175 G N -1.786 107.099 108.800 0.141 0.000 2.392 175 G HA2 0.688 4.648 3.960 -0.000 0.000 0.260 175 G HA3 0.688 4.648 3.960 -0.000 0.000 0.260 175 G C -1.038 173.960 174.900 0.164 0.000 1.226 175 G CA 0.711 45.885 45.100 0.123 0.000 0.913 175 G HN 1.282 nan 8.290 nan 0.000 0.483 176 S N -0.350 115.482 115.700 0.220 0.000 2.541 176 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 176 S C -2.034 172.768 174.600 0.338 0.000 1.133 176 S CA -0.536 57.892 58.200 0.380 0.000 0.876 176 S CB 2.114 65.586 63.200 0.454 0.000 1.105 176 S HN 0.646 nan 8.310 nan 0.000 0.470 177 D N 2.744 123.349 120.400 0.342 0.000 2.412 177 D HA 0.341 4.981 4.640 -0.000 0.000 0.224 177 D C -1.552 174.645 176.300 -0.172 0.000 1.093 177 D CA -2.129 51.944 54.000 0.121 0.000 0.850 177 D CB 1.441 42.362 40.800 0.202 0.000 1.046 177 D HN 0.109 nan 8.370 nan 0.000 0.507 178 P HA -0.144 nan 4.420 nan 0.000 0.230 178 P C 1.132 177.980 177.300 -0.752 0.000 1.158 178 P CA 0.559 63.118 63.100 -0.902 0.000 0.769 178 P CB 0.552 31.955 31.700 -0.495 0.000 0.807 179 Q N 0.141 119.624 119.800 -0.527 0.000 2.291 179 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 179 Q C 1.018 176.568 176.000 -0.750 0.000 0.976 179 Q CA 1.676 57.125 55.803 -0.590 0.000 0.875 179 Q CB -0.847 27.533 28.738 -0.596 0.000 0.927 179 Q HN 0.430 nan 8.270 nan 0.000 0.450 180 H N -1.751 117.059 119.070 -0.433 0.000 2.674 180 H HA 0.240 4.796 4.556 -0.000 0.000 0.274 180 H C -1.116 174.078 175.328 -0.223 0.000 1.121 180 H CA -0.190 55.611 56.048 -0.412 0.000 1.132 180 H CB 0.411 29.821 29.762 -0.587 0.000 1.606 180 H HN 0.232 nan 8.280 nan 0.000 0.558 181 Y N -1.049 119.049 120.300 -0.337 0.000 2.625 181 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 181 Y C -1.202 174.551 175.900 -0.245 0.000 1.123 181 Y CA -1.498 56.428 58.100 -0.290 0.000 1.046 181 Y CB 1.405 39.550 38.460 -0.524 0.000 1.299 181 Y HN 0.074 nan 8.280 nan 0.000 0.464 182 E N 0.986 121.199 120.200 0.021 0.000 2.433 182 E HA 0.666 5.016 4.350 -0.000 0.000 0.273 182 E C 0.027 176.660 176.600 0.054 0.000 0.950 182 E CA -1.018 55.362 56.400 -0.033 0.000 0.796 182 E CB 2.119 31.784 29.700 -0.058 0.000 1.330 182 E HN 1.546 nan 8.360 nan 0.000 0.455 183 G N 1.059 109.876 108.800 0.028 0.000 2.645 183 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 183 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 183 G C -0.876 174.065 174.900 0.068 0.000 1.322 183 G CA 0.029 45.160 45.100 0.053 0.000 0.898 183 G HN 0.763 nan 8.290 nan 0.000 0.573 184 N N -1.106 117.646 118.700 0.087 0.000 2.443 184 N HA 0.624 5.364 4.740 -0.000 0.000 0.293 184 N C -0.302 175.204 175.510 -0.006 0.000 1.159 184 N CA -0.717 52.357 53.050 0.039 0.000 0.904 184 N CB 1.071 39.577 38.487 0.032 0.000 1.214 184 N HN 0.403 nan 8.380 nan 0.000 0.513 185 F N 0.829 120.731 119.950 -0.079 0.000 2.518 185 F HA 0.107 4.634 4.527 -0.000 0.000 0.359 185 F C 0.421 176.036 175.800 -0.308 0.000 1.118 185 F CA 0.439 58.279 58.000 -0.268 0.000 1.287 185 F CB 0.390 39.049 39.000 -0.568 0.000 1.132 185 F HN 0.374 nan 8.300 nan 0.000 0.587 186 H N 2.366 121.392 119.070 -0.073 0.000 2.646 186 H HA 0.333 4.889 4.556 -0.000 0.000 0.328 186 H C -1.225 174.051 175.328 -0.086 0.000 0.998 186 H CA -0.703 55.354 56.048 0.016 0.000 1.225 186 H CB 0.666 30.508 29.762 0.133 0.000 1.457 186 H HN 0.415 nan 8.280 nan 0.000 0.505 187 Y N 2.423 122.811 120.300 0.147 0.000 2.387 187 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 187 Y C -0.111 175.828 175.900 0.066 0.000 1.133 187 Y CA -0.761 57.362 58.100 0.039 0.000 1.152 187 Y CB 1.140 39.584 38.460 -0.027 0.000 1.215 187 Y HN 0.424 nan 8.280 nan 0.000 0.466 188 I N 2.151 122.829 120.570 0.181 0.000 2.499 188 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 188 I C -0.813 175.366 176.117 0.102 0.000 1.048 188 I CA -0.603 60.779 61.300 0.136 0.000 1.062 188 I CB 1.673 39.750 38.000 0.128 0.000 1.238 188 I HN 0.583 nan 8.210 nan 0.000 0.426 189 N N 5.155 123.906 118.700 0.084 0.000 2.453 189 N HA 0.384 5.124 4.740 -0.000 0.000 0.253 189 N C -0.799 174.744 175.510 0.056 0.000 1.252 189 N CA -0.538 52.547 53.050 0.059 0.000 0.917 189 N CB 0.615 39.122 38.487 0.034 0.000 1.117 189 N HN 0.401 nan 8.380 nan 0.000 0.442 190 L N 2.283 123.534 121.223 0.047 0.000 2.416 190 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 190 L C 1.505 178.366 176.870 -0.014 0.000 1.161 190 L CA -0.170 54.683 54.840 0.022 0.000 0.845 190 L CB 0.452 42.493 42.059 -0.029 0.000 1.119 190 L HN 0.646 nan 8.230 nan 0.000 0.464 191 I N 1.300 121.863 120.570 -0.012 0.000 2.194 191 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 191 I C 1.074 177.155 176.117 -0.059 0.000 1.093 191 I CA 1.701 62.987 61.300 -0.024 0.000 1.355 191 I CB -0.131 37.861 38.000 -0.013 0.000 1.046 191 I HN 0.577 nan 8.210 nan 0.000 0.413 192 K N -0.411 119.926 120.400 -0.105 0.000 2.550 192 K HA 0.200 4.520 4.320 -0.000 0.000 0.252 192 K C -0.517 175.905 176.600 -0.297 0.000 0.943 192 K CA -0.466 55.725 56.287 -0.160 0.000 0.806 192 K CB 1.742 34.159 32.500 -0.138 0.000 1.289 192 K HN -0.211 nan 8.250 nan 0.000 0.435 193 T N 1.208 115.558 114.554 -0.340 0.000 2.900 193 T HA 0.374 4.724 4.350 -0.000 0.000 0.307 193 T C 1.076 175.290 174.700 -0.810 0.000 1.065 193 T CA 1.998 63.733 62.100 -0.608 0.000 1.105 193 T CB 0.346 68.994 68.868 -0.367 0.000 0.979 193 T HN 0.911 nan 8.240 nan 0.000 0.544 194 G N 1.639 109.451 108.800 -1.646 0.000 2.213 194 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.226 194 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.226 194 G C -0.120 174.298 174.900 -0.803 0.000 0.992 194 G CA 0.018 44.462 45.100 -1.095 0.000 0.632 194 G HN 1.244 nan 8.290 nan 0.000 0.511 195 V N -1.444 117.945 119.914 -0.876 0.000 2.777 195 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 195 V C -0.319 175.692 176.094 -0.139 0.000 1.112 195 V CA -1.030 61.112 62.300 -0.263 0.000 0.917 195 V CB 1.527 33.289 31.823 -0.102 0.000 1.018 195 V HN 0.313 nan 8.190 nan 0.000 0.426 196 W N 3.038 124.524 121.300 0.309 0.000 1.371 196 W HA 0.470 5.130 4.660 -0.000 0.000 0.482 196 W C 0.565 177.184 176.519 0.166 0.000 0.640 196 W CA 0.159 57.684 57.345 0.300 0.000 2.164 196 W CB 0.206 29.861 29.460 0.325 0.000 1.613 196 W HN 0.608 nan 8.180 nan 0.000 0.212 197 Q N 2.816 122.767 119.800 0.251 0.000 2.305 197 Q HA 0.565 4.905 4.340 -0.000 0.000 0.271 197 Q C -0.576 175.487 176.000 0.105 0.000 1.046 197 Q CA -0.759 55.136 55.803 0.154 0.000 0.798 197 Q CB 1.847 30.641 28.738 0.094 0.000 1.286 197 Q HN 0.441 nan 8.270 nan 0.000 0.435 198 I N -0.765 119.861 120.570 0.093 0.000 3.002 198 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 198 I C -0.795 175.353 176.117 0.052 0.000 1.087 198 I CA -1.294 60.048 61.300 0.070 0.000 1.017 198 I CB 2.013 40.062 38.000 0.081 0.000 1.226 198 I HN 0.476 nan 8.210 nan 0.000 0.443 199 Q N 2.802 122.628 119.800 0.044 0.000 2.332 199 Q HA 0.393 4.733 4.340 -0.000 0.000 0.263 199 Q C -0.967 175.049 176.000 0.026 0.000 0.979 199 Q CA 0.332 56.154 55.803 0.032 0.000 0.885 199 Q CB 1.042 29.794 28.738 0.024 0.000 1.218 199 Q HN 0.735 nan 8.270 nan 0.000 0.405 200 M N 4.218 123.822 119.600 0.006 0.000 2.125 200 M HA 0.305 4.785 4.480 -0.000 0.000 0.321 200 M C -0.195 176.078 176.300 -0.045 0.000 0.983 200 M CA -0.242 55.046 55.300 -0.020 0.000 0.934 200 M CB 1.028 33.578 32.600 -0.083 0.000 1.542 200 M HN 0.629 nan 8.290 nan 0.000 0.424 201 K N 2.544 122.900 120.400 -0.072 0.000 2.103 201 K HA 0.241 4.561 4.320 -0.000 0.000 0.204 201 K C 0.672 177.189 176.600 -0.139 0.000 1.052 201 K CA 0.934 57.116 56.287 -0.175 0.000 0.945 201 K CB 0.225 32.445 32.500 -0.468 0.000 0.722 201 K HN 0.834 nan 8.250 nan 0.000 0.443 202 G N -0.830 107.919 108.800 -0.085 0.000 2.601 202 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 202 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 202 G C -1.855 172.968 174.900 -0.128 0.000 1.456 202 G CA -0.702 44.351 45.100 -0.079 0.000 0.804 202 G HN -0.137 nan 8.290 nan 0.000 0.499 203 V N 1.211 121.006 119.914 -0.198 0.000 2.524 203 V HA 0.637 4.757 4.120 -0.000 0.000 0.297 203 V C 0.047 175.994 176.094 -0.245 0.000 1.035 203 V CA -0.767 61.320 62.300 -0.355 0.000 0.867 203 V CB 1.301 32.783 31.823 -0.567 0.000 1.004 203 V HN 1.140 nan 8.190 nan 0.000 0.426 204 S N 3.788 119.338 115.700 -0.250 0.000 2.509 204 S HA 0.839 5.309 4.470 -0.000 0.000 0.297 204 S C -0.726 173.770 174.600 -0.175 0.000 1.118 204 S CA -0.790 57.316 58.200 -0.157 0.000 1.074 204 S CB 2.063 65.201 63.200 -0.102 0.000 1.038 204 S HN 0.435 nan 8.310 nan 0.000 0.498 205 V N 2.736 122.587 119.914 -0.104 0.000 2.340 205 V HA 0.734 4.854 4.120 -0.000 0.000 0.277 205 V C 0.915 176.989 176.094 -0.033 0.000 1.017 205 V CA 0.452 62.706 62.300 -0.077 0.000 0.820 205 V CB -0.062 31.724 31.823 -0.062 0.000 1.028 205 V HN 1.562 nan 8.190 nan 0.000 0.436 206 G N 4.325 113.112 108.800 -0.022 0.000 2.503 206 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 206 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 206 G C 0.424 175.316 174.900 -0.012 0.000 1.179 206 G CA 0.108 45.205 45.100 -0.005 0.000 0.944 206 G HN 1.092 nan 8.290 nan 0.000 0.580 207 S N 1.198 116.894 115.700 -0.007 0.000 2.945 207 S HA 0.607 5.077 4.470 -0.000 0.000 0.227 207 S C 0.050 174.644 174.600 -0.009 0.000 1.353 207 S CA 1.008 59.203 58.200 -0.008 0.000 1.236 207 S CB -1.435 61.763 63.200 -0.004 0.000 1.069 207 S HN 2.021 nan 8.310 nan 0.000 0.509 208 S N -0.022 115.669 115.700 -0.015 0.000 2.578 208 S HA 0.261 4.731 4.470 -0.000 0.000 0.285 208 S C -0.787 173.799 174.600 -0.023 0.000 1.126 208 S CA -0.893 57.298 58.200 -0.014 0.000 0.878 208 S CB 1.021 64.217 63.200 -0.008 0.000 1.091 208 S HN 0.108 nan 8.310 nan 0.000 0.450 209 T N 3.083 117.626 114.554 -0.019 0.000 3.316 209 T HA 0.315 4.665 4.350 -0.000 0.000 0.341 209 T C 1.148 175.839 174.700 -0.015 0.000 1.397 209 T CA -0.515 61.569 62.100 -0.026 0.000 1.085 209 T CB -0.800 68.057 68.868 -0.018 0.000 1.160 209 T HN 0.635 nan 8.240 nan 0.000 0.694 210 L N 0.303 121.518 121.223 -0.014 0.000 2.592 210 L HA 0.547 4.887 4.340 -0.000 0.000 0.227 210 L C 0.044 176.928 176.870 0.023 0.000 1.127 210 L CA 0.284 55.126 54.840 0.005 0.000 0.884 210 L CB -0.316 41.747 42.059 0.006 0.000 1.065 210 L HN 0.272 nan 8.230 nan 0.000 0.457 211 L N -1.466 119.768 121.223 0.019 0.000 2.350 211 L HA 0.405 4.745 4.340 -0.000 0.000 0.260 211 L C 0.371 177.268 176.870 0.046 0.000 1.015 211 L CA -0.929 53.953 54.840 0.070 0.000 0.821 211 L CB 1.925 44.060 42.059 0.127 0.000 1.370 211 L HN 0.021 nan 8.230 nan 0.000 0.416 212 c N 1.272 119.945 118.600 0.121 0.000 4.114 212 c HA -0.160 4.410 4.570 -0.000 0.000 0.300 212 c C 0.771 174.877 174.090 0.027 0.000 1.423 212 c CA 0.078 56.461 56.329 0.089 0.000 2.034 212 c CB -2.320 40.178 42.510 -0.019 0.000 1.299 212 c HN 0.838 nan 8.230 nan 0.000 0.727 213 E N 0.825 121.044 120.200 0.033 0.000 2.344 213 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 213 E C 1.002 177.609 176.600 0.012 0.000 1.021 213 E CA 0.589 56.996 56.400 0.011 0.000 0.887 213 E CB 0.309 30.018 29.700 0.015 0.000 0.997 213 E HN 0.562 nan 8.360 nan 0.000 0.429 214 D N 0.964 121.360 120.400 -0.006 0.000 2.653 214 D HA -0.175 4.465 4.640 -0.000 0.000 0.184 214 D C 0.440 176.736 176.300 -0.006 0.000 0.993 214 D CA 1.651 55.648 54.000 -0.006 0.000 1.027 214 D CB -1.165 39.639 40.800 0.006 0.000 1.089 214 D HN 0.823 nan 8.370 nan 0.000 0.447 215 G N -0.694 108.107 108.800 0.001 0.000 2.392 215 G HA2 0.410 4.370 3.960 -0.000 0.000 0.677 215 G HA3 0.410 4.370 3.960 -0.000 0.000 0.677 215 G C -0.318 174.610 174.900 0.047 0.000 1.334 215 G CA 0.044 45.146 45.100 0.004 0.000 0.961 215 G HN 1.203 nan 8.290 nan 0.000 0.616 216 c N -1.536 117.098 118.600 0.056 0.000 3.253 216 c HA 0.848 5.418 4.570 -0.000 0.000 0.362 216 c C -1.056 173.101 174.090 0.112 0.000 1.487 216 c CA -1.172 55.232 56.329 0.125 0.000 1.179 216 c CB 0.615 43.273 42.510 0.248 0.000 1.660 216 c HN 1.218 nan 8.230 nan 0.000 0.438 217 L N 1.488 122.816 121.223 0.174 0.000 2.352 217 L HA 0.837 5.177 4.340 -0.000 0.000 0.269 217 L C 0.466 177.444 176.870 0.180 0.000 1.034 217 L CA -0.130 54.794 54.840 0.139 0.000 0.806 217 L CB 1.449 43.579 42.059 0.118 0.000 1.244 217 L HN 1.262 nan 8.230 nan 0.000 0.447 218 A N 2.534 125.420 122.820 0.109 0.000 2.569 218 A HA 0.540 4.860 4.320 -0.000 0.000 0.282 218 A C -1.227 176.403 177.584 0.076 0.000 1.165 218 A CA -0.449 51.636 52.037 0.079 0.000 0.747 218 A CB 0.623 19.592 19.000 -0.052 0.000 1.215 218 A HN 0.549 nan 8.150 nan 0.000 0.431 219 L N 3.426 124.714 121.223 0.109 0.000 2.360 219 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 219 L C -0.336 176.599 176.870 0.108 0.000 1.121 219 L CA 0.264 55.185 54.840 0.135 0.000 0.845 219 L CB 1.112 43.255 42.059 0.140 0.000 1.143 219 L HN 0.418 nan 8.230 nan 0.000 0.452 220 V N 4.988 125.006 119.914 0.174 0.000 2.339 220 V HA 0.258 4.378 4.120 -0.000 0.000 0.261 220 V C -0.308 175.889 176.094 0.171 0.000 1.058 220 V CA -0.401 61.993 62.300 0.157 0.000 0.897 220 V CB 0.637 32.585 31.823 0.209 0.000 1.052 220 V HN 0.697 nan 8.190 nan 0.000 0.480 221 D N 3.558 123.997 120.400 0.066 0.000 2.454 221 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 221 D C 1.251 177.514 176.300 -0.061 0.000 1.129 221 D CA -0.192 53.816 54.000 0.014 0.000 0.877 221 D CB 1.930 42.765 40.800 0.059 0.000 1.082 221 D HN 0.588 nan 8.370 nan 0.000 0.537 222 T N -0.295 114.119 114.554 -0.233 0.000 3.118 222 T HA 0.089 4.439 4.350 -0.000 0.000 0.260 222 T C 1.566 176.251 174.700 -0.025 0.000 1.139 222 T CA 0.479 62.397 62.100 -0.303 0.000 1.085 222 T CB 0.193 68.438 68.868 -1.037 0.000 0.934 222 T HN 0.282 nan 8.240 nan 0.000 0.518 223 G N 0.446 109.217 108.800 -0.049 0.000 3.042 223 G HA2 0.548 4.508 3.960 -0.000 0.000 0.212 223 G HA3 0.548 4.508 3.960 -0.000 0.000 0.212 223 G C 0.374 175.252 174.900 -0.036 0.000 1.166 223 G CA 0.006 45.079 45.100 -0.046 0.000 0.767 223 G HN 0.788 nan 8.290 nan 0.000 0.546 224 A N -0.040 122.783 122.820 0.005 0.000 2.304 224 A HA 0.669 4.989 4.320 -0.000 0.000 0.323 224 A C 1.275 178.843 177.584 -0.026 0.000 1.195 224 A CA -0.151 51.882 52.037 -0.006 0.000 0.826 224 A CB 1.298 20.321 19.000 0.038 0.000 1.184 224 A HN 0.072 nan 8.150 nan 0.000 0.496 225 S N 0.763 116.353 115.700 -0.184 0.000 2.368 225 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 225 S C 0.270 174.716 174.600 -0.256 0.000 1.030 225 S CA 1.351 59.335 58.200 -0.360 0.000 0.999 225 S CB -0.338 62.294 63.200 -0.946 0.000 0.844 225 S HN 0.705 nan 8.310 nan 0.000 0.459 226 Y N -0.383 119.970 120.300 0.088 0.000 2.602 226 Y HA 0.541 5.091 4.550 -0.000 0.000 0.330 226 Y C 0.138 176.120 175.900 0.136 0.000 1.114 226 Y CA -1.478 56.697 58.100 0.125 0.000 1.182 226 Y CB 0.808 39.301 38.460 0.056 0.000 1.305 226 Y HN -0.061 nan 8.280 nan 0.000 0.502 227 I N 1.978 122.768 120.570 0.367 0.000 2.496 227 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 227 I C -0.081 176.213 176.117 0.295 0.000 1.080 227 I CA 0.278 61.740 61.300 0.271 0.000 1.404 227 I CB 0.643 38.799 38.000 0.260 0.000 1.403 227 I HN 0.555 nan 8.210 nan 0.000 0.539 228 S N 4.332 120.177 115.700 0.240 0.000 2.568 228 S HA 0.915 5.385 4.470 -0.000 0.000 0.293 228 S C -0.446 174.142 174.600 -0.020 0.000 1.089 228 S CA -0.641 57.648 58.200 0.148 0.000 0.945 228 S CB 2.162 65.447 63.200 0.142 0.000 1.077 228 S HN 0.790 nan 8.310 nan 0.000 0.485 229 G N 0.692 109.275 108.800 -0.361 0.000 2.798 229 G HA2 0.647 4.607 3.960 -0.000 0.000 0.286 229 G HA3 0.647 4.607 3.960 -0.000 0.000 0.286 229 G C -0.315 174.248 174.900 -0.561 0.000 1.389 229 G CA -0.473 44.023 45.100 -1.007 0.000 0.894 229 G HN 1.342 nan 8.290 nan 0.000 0.488 230 S N -1.077 114.281 115.700 -0.570 0.000 2.580 230 S HA 0.174 4.644 4.470 -0.000 0.000 0.266 230 S C 1.429 175.910 174.600 -0.199 0.000 1.354 230 S CA 0.746 58.783 58.200 -0.271 0.000 1.008 230 S CB 0.912 63.993 63.200 -0.198 0.000 0.898 230 S HN 0.528 nan 8.310 nan 0.000 0.555 231 T N 1.710 116.208 114.554 -0.094 0.000 2.720 231 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 231 T C 2.204 176.878 174.700 -0.042 0.000 1.037 231 T CA 1.923 63.998 62.100 -0.040 0.000 1.144 231 T CB -0.746 68.119 68.868 -0.004 0.000 0.864 231 T HN 0.905 nan 8.240 nan 0.000 0.444 232 S N 0.690 116.361 115.700 -0.048 0.000 2.436 232 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 232 S C 2.265 176.841 174.600 -0.040 0.000 1.014 232 S CA 1.088 59.272 58.200 -0.028 0.000 0.950 232 S CB -0.377 62.816 63.200 -0.012 0.000 0.784 232 S HN 0.308 nan 8.310 nan 0.000 0.504 233 S N 1.473 117.116 115.700 -0.096 0.000 2.383 233 S HA 0.129 4.599 4.470 -0.000 0.000 0.227 233 S C 1.678 176.214 174.600 -0.106 0.000 1.026 233 S CA 1.103 59.246 58.200 -0.095 0.000 0.981 233 S CB -0.287 62.732 63.200 -0.301 0.000 0.818 233 S HN 0.477 nan 8.310 nan 0.000 0.472 234 I N 1.424 121.888 120.570 -0.176 0.000 2.703 234 I HA 0.043 4.213 4.170 -0.000 0.000 0.259 234 I C 2.230 178.232 176.117 -0.192 0.000 1.151 234 I CA 0.764 61.943 61.300 -0.202 0.000 1.470 234 I CB -1.145 36.719 38.000 -0.227 0.000 1.112 234 I HN 0.259 nan 8.210 nan 0.000 0.437 235 E N 1.161 121.319 120.200 -0.070 0.000 2.118 235 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 235 E C 2.065 178.657 176.600 -0.013 0.000 0.992 235 E CA 1.121 57.525 56.400 0.006 0.000 0.804 235 E CB -0.059 29.671 29.700 0.050 0.000 0.741 235 E HN 0.450 nan 8.360 nan 0.000 0.458 236 K N 0.910 121.301 120.400 -0.015 0.000 2.116 236 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 236 K C 2.291 178.886 176.600 -0.008 0.000 1.052 236 K CA 0.278 56.567 56.287 0.002 0.000 0.952 236 K CB -0.000 32.513 32.500 0.021 0.000 0.729 236 K HN 0.050 nan 8.250 nan 0.000 0.446 237 L N 0.561 121.768 121.223 -0.026 0.000 2.046 237 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 237 L C 1.934 178.757 176.870 -0.078 0.000 1.077 237 L CA 1.158 55.979 54.840 -0.031 0.000 0.747 237 L CB -0.050 42.001 42.059 -0.012 0.000 0.896 237 L HN 0.358 nan 8.230 nan 0.000 0.432 238 M N -1.181 118.329 119.600 -0.151 0.000 2.556 238 M HA -0.081 4.399 4.480 -0.000 0.000 0.245 238 M C 1.766 178.061 176.300 -0.008 0.000 1.128 238 M CA 0.760 55.968 55.300 -0.154 0.000 1.069 238 M CB -0.427 31.896 32.600 -0.462 0.000 1.469 238 M HN 0.345 nan 8.290 nan 0.000 0.494 239 E N 0.938 121.139 120.200 0.003 0.000 2.051 239 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 239 E C 1.973 178.589 176.600 0.027 0.000 0.979 239 E CA 1.047 57.465 56.400 0.030 0.000 0.803 239 E CB 0.230 29.946 29.700 0.026 0.000 0.761 239 E HN 0.379 nan 8.360 nan 0.000 0.451 240 A N 1.086 123.916 122.820 0.016 0.000 1.972 240 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 240 A C 2.135 179.739 177.584 0.034 0.000 1.169 240 A CA 0.917 52.966 52.037 0.021 0.000 0.635 240 A CB -0.461 18.545 19.000 0.011 0.000 0.810 240 A HN 0.305 nan 8.150 nan 0.000 0.446 241 L N -1.913 119.333 121.223 0.038 0.000 2.179 241 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 241 L C 1.887 178.803 176.870 0.077 0.000 1.096 241 L CA 0.775 55.658 54.840 0.071 0.000 0.779 241 L CB -0.416 41.694 42.059 0.084 0.000 0.922 241 L HN 0.586 nan 8.230 nan 0.000 0.443 242 G N -0.038 108.803 108.800 0.068 0.000 2.141 242 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 242 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 242 G C 0.361 175.315 174.900 0.091 0.000 0.984 242 G CA -0.012 45.130 45.100 0.070 0.000 0.660 242 G HN 0.512 nan 8.290 nan 0.000 0.525 243 A N -0.246 122.647 122.820 0.121 0.000 2.386 243 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 243 A C 0.501 178.204 177.584 0.199 0.000 1.082 243 A CA 0.473 52.616 52.037 0.177 0.000 0.789 243 A CB 0.399 19.546 19.000 0.245 0.000 1.025 243 A HN 0.465 nan 8.150 nan 0.000 0.490 244 K N 1.408 121.890 120.400 0.137 0.000 2.185 244 K HA 0.271 4.591 4.320 -0.000 0.000 0.269 244 K C -0.210 176.330 176.600 -0.100 0.000 0.987 244 K CA -0.628 55.684 56.287 0.042 0.000 0.865 244 K CB 1.622 34.121 32.500 -0.002 0.000 1.090 244 K HN 0.577 nan 8.250 nan 0.000 0.450 245 K N 4.440 124.687 120.400 -0.255 0.000 2.294 245 K HA 0.065 4.385 4.320 -0.000 0.000 0.288 245 K C -0.202 176.131 176.600 -0.444 0.000 1.072 245 K CA 0.156 56.021 56.287 -0.703 0.000 0.960 245 K CB 0.292 32.450 32.500 -0.570 0.000 1.043 245 K HN 0.526 nan 8.250 nan 0.000 0.455 246 R N 2.091 122.329 120.500 -0.436 0.000 2.584 246 R HA 0.045 4.385 4.340 -0.000 0.000 0.253 246 R C 1.638 177.719 176.300 -0.365 0.000 1.251 246 R CA -0.598 55.319 56.100 -0.304 0.000 1.129 246 R CB 0.174 30.348 30.300 -0.210 0.000 1.239 246 R HN 0.496 nan 8.270 nan 0.000 0.595 247 L N 0.099 121.090 121.223 -0.388 0.000 1.943 247 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 247 L C 1.531 178.022 176.870 -0.631 0.000 1.074 247 L CA 1.989 56.461 54.840 -0.613 0.000 0.759 247 L CB -0.580 40.929 42.059 -0.918 0.000 0.888 247 L HN 0.677 nan 8.230 nan 0.000 0.433 248 F N -1.100 118.782 119.950 -0.113 0.000 2.500 248 F HA 0.161 4.688 4.527 -0.000 0.000 0.285 248 F C 0.958 176.585 175.800 -0.289 0.000 1.088 248 F CA -0.314 57.630 58.000 -0.094 0.000 1.432 248 F CB -0.307 38.716 39.000 0.039 0.000 1.131 248 F HN 0.235 nan 8.300 nan 0.000 0.582 249 D N -1.595 118.729 120.400 -0.128 0.000 2.569 249 D HA 0.242 4.882 4.640 -0.000 0.000 0.266 249 D C -1.252 174.896 176.300 -0.253 0.000 1.164 249 D CA -0.558 53.263 54.000 -0.298 0.000 1.071 249 D CB 0.354 41.131 40.800 -0.039 0.000 1.183 249 D HN -0.061 nan 8.370 nan 0.000 0.613 250 Y N -1.559 118.639 120.300 -0.170 0.000 2.528 250 Y HA 0.546 5.096 4.550 0.000 0.000 0.335 250 Y C 0.064 175.953 175.900 -0.017 0.000 1.093 250 Y CA -0.858 57.198 58.100 -0.072 0.000 1.134 250 Y CB 2.198 40.632 38.460 -0.044 0.000 1.253 250 Y HN 0.434 nan 8.280 nan 0.000 0.478 251 V N -0.121 119.885 119.914 0.153 0.000 3.087 251 V HA 0.921 5.041 4.120 -0.000 0.000 0.306 251 V C -1.107 175.056 176.094 0.115 0.000 1.187 251 V CA -1.105 61.260 62.300 0.109 0.000 0.999 251 V CB 1.105 32.954 31.823 0.044 0.000 1.049 251 V HN 0.685 nan 8.190 nan 0.000 0.431 252 V N -0.290 119.686 119.914 0.104 0.000 3.103 252 V HA 0.658 4.778 4.120 -0.000 0.000 0.318 252 V C 0.043 176.175 176.094 0.062 0.000 1.114 252 V CA -1.224 61.128 62.300 0.087 0.000 1.020 252 V CB 1.602 33.483 31.823 0.097 0.000 1.085 252 V HN 0.987 nan 8.190 nan 0.000 0.446 253 K N 0.304 120.736 120.400 0.053 0.000 2.448 253 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 253 K C 0.874 177.502 176.600 0.048 0.000 1.009 253 K CA 0.061 56.374 56.287 0.044 0.000 0.995 253 K CB 0.667 33.192 32.500 0.041 0.000 0.917 253 K HN 0.847 nan 8.250 nan 0.000 0.481 254 c N 2.481 121.105 118.600 0.039 0.000 2.413 254 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 254 c C 2.403 176.532 174.090 0.065 0.000 1.265 254 c CA 1.089 57.437 56.329 0.031 0.000 1.752 254 c CB -1.134 41.376 42.510 0.000 0.000 1.998 254 c HN 0.934 nan 8.230 nan 0.000 0.489 255 N N 1.209 119.959 118.700 0.084 0.000 2.309 255 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 255 N C 1.202 176.767 175.510 0.091 0.000 1.018 255 N CA 1.281 54.400 53.050 0.114 0.000 0.876 255 N CB -0.622 37.917 38.487 0.087 0.000 0.972 255 N HN 0.638 nan 8.380 nan 0.000 0.434 256 E N 0.268 120.509 120.200 0.069 0.000 2.358 256 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 256 E C 1.964 178.597 176.600 0.056 0.000 1.010 256 E CA 0.429 56.865 56.400 0.059 0.000 0.856 256 E CB -0.157 29.576 29.700 0.056 0.000 0.795 256 E HN 0.547 nan 8.360 nan 0.000 0.504 257 G N 2.824 111.657 108.800 0.056 0.000 2.514 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G C -0.766 174.132 174.900 -0.004 0.000 1.198 257 G CA 0.636 45.750 45.100 0.023 0.000 0.780 257 G HN 0.250 nan 8.290 nan 0.000 0.565 258 P HA -0.015 nan 4.420 nan 0.000 0.222 258 P C 1.822 179.125 177.300 0.005 0.000 1.147 258 P CA 1.879 64.991 63.100 0.021 0.000 0.790 258 P CB -0.126 31.617 31.700 0.071 0.000 0.780 259 T N -4.634 109.931 114.554 0.019 0.000 3.086 259 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 259 T C 0.612 175.332 174.700 0.033 0.000 1.074 259 T CA -0.179 61.934 62.100 0.021 0.000 0.988 259 T CB -0.756 68.127 68.868 0.025 0.000 0.988 259 T HN -0.085 nan 8.240 nan 0.000 0.530 260 L N 2.826 124.070 121.223 0.036 0.000 2.467 260 L HA 0.337 4.677 4.340 -0.000 0.000 0.270 260 L C -1.680 175.255 176.870 0.108 0.000 1.205 260 L CA -1.984 52.908 54.840 0.087 0.000 0.828 260 L CB 0.081 42.214 42.059 0.123 0.000 1.101 260 L HN 0.121 nan 8.230 nan 0.000 0.479 261 P HA 0.114 nan 4.420 nan 0.000 0.276 261 P C -1.214 176.193 177.300 0.178 0.000 1.252 261 P CA -0.618 62.551 63.100 0.115 0.000 0.802 261 P CB 0.582 32.328 31.700 0.077 0.000 1.035 262 D N 0.524 120.993 120.400 0.114 0.000 2.414 262 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 262 D C 0.243 176.579 176.300 0.061 0.000 1.129 262 D CA 0.548 54.622 54.000 0.123 0.000 0.885 262 D CB 0.228 41.064 40.800 0.059 0.000 1.198 262 D HN 0.234 nan 8.370 nan 0.000 0.437 263 I N 1.297 121.894 120.570 0.044 0.000 2.406 263 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 263 I C 0.091 176.055 176.117 -0.255 0.000 0.999 263 I CA -0.423 60.768 61.300 -0.181 0.000 1.124 263 I CB 1.500 39.329 38.000 -0.285 0.000 1.289 263 I HN 0.056 nan 8.210 nan 0.000 0.441 264 S N 5.165 120.618 115.700 -0.412 0.000 2.568 264 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 264 S C -0.893 173.349 174.600 -0.596 0.000 1.082 264 S CA -0.492 57.523 58.200 -0.308 0.000 1.009 264 S CB 1.419 64.535 63.200 -0.139 0.000 1.069 264 S HN 0.308 nan 8.310 nan 0.000 0.500 265 F N 1.808 121.777 119.950 0.032 0.000 2.577 265 F HA 0.254 4.781 4.527 -0.000 0.000 0.344 265 F C 0.122 175.960 175.800 0.063 0.000 1.145 265 F CA -0.724 57.265 58.000 -0.017 0.000 0.996 265 F CB 0.968 39.962 39.000 -0.011 0.000 1.248 265 F HN 0.563 nan 8.300 nan 0.000 0.447 266 H N 5.551 124.658 119.070 0.061 0.000 2.934 266 H HA 0.459 5.015 4.556 -0.000 0.000 0.273 266 H C -1.112 174.267 175.328 0.084 0.000 1.121 266 H CA -0.023 56.060 56.048 0.059 0.000 1.451 266 H CB 0.331 30.088 29.762 -0.008 0.000 1.469 266 H HN 0.603 nan 8.280 nan 0.000 0.476 267 L N 3.654 125.121 121.223 0.407 0.000 2.372 267 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 267 L C 0.969 178.052 176.870 0.356 0.000 0.989 267 L CA -0.669 54.354 54.840 0.305 0.000 0.841 267 L CB 1.949 44.090 42.059 0.137 0.000 1.225 267 L HN 0.837 nan 8.230 nan 0.000 0.414 268 G N 1.934 110.902 108.800 0.280 0.000 2.338 268 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.296 268 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.296 268 G C 0.899 175.948 174.900 0.248 0.000 1.040 268 G CA 0.660 45.901 45.100 0.236 0.000 1.004 268 G HN 1.447 nan 8.290 nan 0.000 0.509 269 G N -1.752 107.240 108.800 0.319 0.000 2.147 269 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.244 269 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.244 269 G C 0.142 175.072 174.900 0.051 0.000 1.005 269 G CA 1.243 46.494 45.100 0.252 0.000 0.713 269 G HN 1.345 nan 8.290 nan 0.000 0.515 270 K N -0.024 120.338 120.400 -0.064 0.000 2.498 270 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 270 K C -0.683 175.630 176.600 -0.479 0.000 0.933 270 K CA -0.733 55.367 56.287 -0.311 0.000 0.806 270 K CB 1.347 33.636 32.500 -0.351 0.000 1.301 270 K HN 0.069 nan 8.250 nan 0.000 0.432 271 E N 2.255 122.119 120.200 -0.559 0.000 2.197 271 E HA 0.200 4.550 4.350 -0.000 0.000 0.281 271 E C -0.826 175.458 176.600 -0.527 0.000 0.995 271 E CA -0.347 55.798 56.400 -0.424 0.000 0.808 271 E CB 0.950 30.462 29.700 -0.312 0.000 1.093 271 E HN 0.421 nan 8.360 nan 0.000 0.394 272 Y N 0.914 121.125 120.300 -0.149 0.000 2.402 272 Y HA 0.212 4.762 4.550 -0.000 0.000 0.332 272 Y C 0.255 176.252 175.900 0.161 0.000 0.960 272 Y CA -0.465 57.505 58.100 -0.216 0.000 1.228 272 Y CB 1.591 39.779 38.460 -0.453 0.000 1.120 272 Y HN 0.132 nan 8.280 nan 0.000 0.491 273 T N 5.473 120.231 114.554 0.340 0.000 2.770 273 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 273 T C -0.326 174.548 174.700 0.291 0.000 0.988 273 T CA -0.667 61.587 62.100 0.256 0.000 0.957 273 T CB 0.465 69.396 68.868 0.105 0.000 0.930 273 T HN 0.350 nan 8.240 nan 0.000 0.443 274 L N 3.918 125.320 121.223 0.300 0.000 2.295 274 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 274 L C 1.325 178.343 176.870 0.247 0.000 1.035 274 L CA -0.958 54.040 54.840 0.264 0.000 0.806 274 L CB 1.358 43.662 42.059 0.409 0.000 1.214 274 L HN 0.722 nan 8.230 nan 0.000 0.426 275 T N -1.830 112.811 114.554 0.144 0.000 2.814 275 T HA 0.116 4.466 4.350 -0.000 0.000 0.284 275 T C 1.313 176.005 174.700 -0.012 0.000 0.998 275 T CA -0.071 62.083 62.100 0.091 0.000 0.935 275 T CB 1.213 70.086 68.868 0.009 0.000 1.167 275 T HN 0.673 nan 8.240 nan 0.000 0.545 276 S N 0.152 115.737 115.700 -0.191 0.000 2.402 276 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 276 S C 2.392 176.719 174.600 -0.456 0.000 1.021 276 S CA 0.648 58.481 58.200 -0.611 0.000 0.974 276 S CB -1.268 61.725 63.200 -0.345 0.000 0.800 276 S HN 1.022 nan 8.310 nan 0.000 0.484 277 A N 2.181 124.874 122.820 -0.213 0.000 2.024 277 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 277 A C 1.875 179.370 177.584 -0.149 0.000 1.164 277 A CA 1.661 53.610 52.037 -0.147 0.000 0.643 277 A CB -0.613 18.339 19.000 -0.081 0.000 0.806 277 A HN 0.577 nan 8.150 nan 0.000 0.451 278 D N -1.940 118.391 120.400 -0.115 0.000 2.289 278 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 278 D C 1.154 177.477 176.300 0.038 0.000 0.966 278 D CA 1.416 55.395 54.000 -0.035 0.000 0.868 278 D CB -0.048 40.777 40.800 0.040 0.000 0.943 278 D HN 0.846 nan 8.370 nan 0.000 0.514 279 Y N -0.760 119.541 120.300 0.002 0.000 2.527 279 Y HA 0.336 4.886 4.550 -0.000 0.000 0.247 279 Y C 0.066 175.990 175.900 0.039 0.000 1.138 279 Y CA -0.805 57.321 58.100 0.044 0.000 1.228 279 Y CB -0.011 38.528 38.460 0.133 0.000 1.252 279 Y HN -0.218 nan 8.280 nan 0.000 0.531 280 V N -0.150 119.648 119.914 -0.192 0.000 2.513 280 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 280 V C -1.014 175.031 176.094 -0.082 0.000 1.035 280 V CA -1.037 61.242 62.300 -0.035 0.000 0.889 280 V CB 0.962 32.736 31.823 -0.083 0.000 0.988 280 V HN 0.116 nan 8.190 nan 0.000 0.440 281 F N 4.017 123.980 119.950 0.022 0.000 2.566 281 F HA 0.388 4.915 4.527 0.000 0.000 0.349 281 F C 0.951 176.725 175.800 -0.043 0.000 1.245 281 F CA 0.082 58.086 58.000 0.006 0.000 1.169 281 F CB 0.407 39.427 39.000 0.034 0.000 1.470 281 F HN 0.621 nan 8.300 nan 0.000 0.634 282 Q N 2.381 122.185 119.800 0.007 0.000 2.613 282 Q HA 0.038 4.378 4.340 -0.000 0.000 0.228 282 Q C 0.831 176.752 176.000 -0.131 0.000 1.318 282 Q CA 0.436 56.184 55.803 -0.091 0.000 0.907 282 Q CB -0.083 28.574 28.738 -0.134 0.000 1.593 282 Q HN 0.604 nan 8.270 nan 0.000 0.559 283 E N 0.102 120.252 120.200 -0.084 0.000 2.442 283 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 283 E C -0.168 176.330 176.600 -0.171 0.000 1.030 283 E CA 0.075 56.425 56.400 -0.084 0.000 0.869 283 E CB 0.582 30.271 29.700 -0.019 0.000 0.857 283 E HN 0.355 nan 8.360 nan 0.000 0.505 284 S N -1.791 113.734 115.700 -0.292 0.000 2.627 284 S HA 0.283 4.753 4.470 -0.000 0.000 0.268 284 S C -1.624 172.698 174.600 -0.462 0.000 1.130 284 S CA -0.703 57.307 58.200 -0.317 0.000 0.819 284 S CB 0.343 63.477 63.200 -0.110 0.000 1.100 284 S HN 0.121 nan 8.310 nan 0.000 0.465 285 Y N 0.865 121.173 120.300 0.014 0.000 2.612 285 Y HA 0.433 4.983 4.550 -0.000 0.000 0.250 285 Y C 1.035 176.942 175.900 0.011 0.000 1.175 285 Y CA -0.293 57.813 58.100 0.011 0.000 1.205 285 Y CB 0.659 39.122 38.460 0.006 0.000 1.201 285 Y HN 0.432 nan 8.280 nan 0.000 0.532 286 S N 0.532 116.292 115.700 0.100 0.000 2.523 286 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 286 S C 1.407 176.040 174.600 0.055 0.000 1.281 286 S CA 0.134 58.377 58.200 0.071 0.000 1.050 286 S CB 0.699 63.924 63.200 0.043 0.000 0.937 286 S HN 0.447 nan 8.310 nan 0.000 0.492 287 S N 4.242 119.972 115.700 0.051 0.000 2.555 287 S HA 0.046 4.516 4.470 -0.000 0.000 0.230 287 S C 1.206 175.823 174.600 0.029 0.000 0.978 287 S CA 0.413 58.637 58.200 0.040 0.000 0.934 287 S CB -0.205 63.017 63.200 0.036 0.000 0.766 287 S HN 0.795 nan 8.310 nan 0.000 0.533 288 K N 0.677 121.093 120.400 0.026 0.000 2.284 288 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 288 K C 0.448 177.057 176.600 0.014 0.000 1.048 288 K CA 0.419 56.717 56.287 0.018 0.000 0.987 288 K CB 0.160 32.670 32.500 0.016 0.000 0.800 288 K HN 0.303 nan 8.250 nan 0.000 0.486 289 K N 1.120 121.529 120.400 0.015 0.000 2.098 289 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 289 K C -0.450 176.157 176.600 0.011 0.000 0.999 289 K CA -0.327 55.965 56.287 0.008 0.000 0.924 289 K CB 1.044 33.545 32.500 0.002 0.000 1.028 289 K HN -0.086 nan 8.250 nan 0.000 0.466 290 L N 1.372 122.601 121.223 0.009 0.000 2.325 290 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 290 L C -0.783 176.099 176.870 0.019 0.000 1.023 290 L CA -0.962 53.887 54.840 0.015 0.000 0.811 290 L CB 1.703 43.768 42.059 0.009 0.000 1.249 290 L HN 0.630 nan 8.230 nan 0.000 0.431 291 c N 1.085 119.707 118.600 0.038 0.000 2.408 291 c HA 0.498 5.068 4.570 -0.000 0.000 0.321 291 c C 0.552 174.698 174.090 0.094 0.000 1.245 291 c CA -0.530 55.834 56.329 0.059 0.000 1.523 291 c CB 1.590 44.133 42.510 0.055 0.000 2.178 291 c HN 0.746 nan 8.230 nan 0.000 0.488 292 T N 4.478 119.095 114.554 0.105 0.000 2.910 292 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 292 T C -0.132 174.738 174.700 0.283 0.000 1.015 292 T CA -0.134 62.037 62.100 0.119 0.000 1.094 292 T CB 0.406 69.255 68.868 -0.032 0.000 0.968 292 T HN 0.399 nan 8.240 nan 0.000 0.521 293 L N 1.607 122.982 121.223 0.254 0.000 2.322 293 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 293 L C 0.997 178.034 176.870 0.278 0.000 1.036 293 L CA -1.121 53.918 54.840 0.331 0.000 0.807 293 L CB 1.096 43.336 42.059 0.301 0.000 1.226 293 L HN 0.744 nan 8.230 nan 0.000 0.433 294 A N 4.573 127.624 122.820 0.385 0.000 2.416 294 A HA 0.451 4.771 4.320 -0.000 0.000 0.252 294 A C 0.198 177.932 177.584 0.249 0.000 1.353 294 A CA 0.161 52.404 52.037 0.342 0.000 0.996 294 A CB -0.920 18.394 19.000 0.524 0.000 0.961 294 A HN 0.566 nan 8.150 nan 0.000 0.523 295 I N -0.634 120.031 120.570 0.158 0.000 2.533 295 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 295 I C -0.179 176.079 176.117 0.235 0.000 1.056 295 I CA -0.410 61.013 61.300 0.204 0.000 1.057 295 I CB 1.818 39.891 38.000 0.122 0.000 1.240 295 I HN 0.297 nan 8.210 nan 0.000 0.423 296 H N 2.777 121.895 119.070 0.080 0.000 2.864 296 H HA 0.742 5.298 4.556 -0.000 0.000 0.354 296 H C -0.801 174.578 175.328 0.085 0.000 1.208 296 H CA -1.141 54.981 56.048 0.123 0.000 1.191 296 H CB 2.435 32.321 29.762 0.207 0.000 1.889 296 H HN 0.640 nan 8.280 nan 0.000 0.574 297 A N 1.652 124.588 122.820 0.192 0.000 2.292 297 A HA 0.534 4.854 4.320 -0.000 0.000 0.319 297 A C -0.762 176.898 177.584 0.126 0.000 1.206 297 A CA -0.341 51.754 52.037 0.096 0.000 0.835 297 A CB 0.555 19.617 19.000 0.105 0.000 1.164 297 A HN 0.463 nan 8.150 nan 0.000 0.505 298 M N 2.540 122.174 119.600 0.056 0.000 2.238 298 M HA 0.309 4.789 4.480 -0.000 0.000 0.278 298 M C -2.081 174.227 176.300 0.012 0.000 1.040 298 M CA -0.561 54.780 55.300 0.068 0.000 0.969 298 M CB 2.018 34.681 32.600 0.105 0.000 1.694 298 M HN 0.586 nan 8.290 nan 0.000 0.472 299 D N 5.951 126.365 120.400 0.022 0.000 2.441 299 D HA 0.348 4.988 4.640 -0.000 0.000 0.221 299 D C -0.371 175.944 176.300 0.024 0.000 1.156 299 D CA 0.187 54.191 54.000 0.007 0.000 0.896 299 D CB 0.515 41.321 40.800 0.009 0.000 1.028 299 D HN 0.592 nan 8.370 nan 0.000 0.509 300 I N 4.689 125.272 120.570 0.022 0.000 2.371 300 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 300 I C -1.740 174.394 176.117 0.028 0.000 1.028 300 I CA -1.561 59.762 61.300 0.037 0.000 1.345 300 I CB 1.041 39.070 38.000 0.049 0.000 1.407 300 I HN 0.050 nan 8.210 nan 0.000 0.501 301 P HA 0.343 nan 4.420 nan 0.000 0.276 301 P C -2.677 174.635 177.300 0.020 0.000 1.261 301 P CA -1.803 61.309 63.100 0.021 0.000 0.800 301 P CB -0.109 31.602 31.700 0.019 0.000 1.066 302 P HA 0.104 nan 4.420 nan 0.000 0.270 302 P C -1.499 175.807 177.300 0.010 0.000 1.223 302 P CA -0.735 62.373 63.100 0.012 0.000 0.785 302 P CB -0.819 30.886 31.700 0.009 0.000 0.923 303 P HA 0.004 nan 4.420 nan 0.000 0.245 303 P C 0.981 178.286 177.300 0.009 0.000 1.203 303 P CA 0.864 63.966 63.100 0.004 0.000 0.792 303 P CB -0.050 31.646 31.700 -0.006 0.000 0.997 304 T N -0.651 113.914 114.554 0.019 0.000 2.777 304 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 304 T C 1.249 175.974 174.700 0.041 0.000 1.040 304 T CA 1.612 63.731 62.100 0.032 0.000 1.141 304 T CB -0.546 68.351 68.868 0.048 0.000 0.868 304 T HN 0.237 nan 8.240 nan 0.000 0.444 305 G N 1.187 110.010 108.800 0.037 0.000 2.613 305 G HA2 0.561 4.521 3.960 -0.000 0.000 0.303 305 G HA3 0.561 4.521 3.960 -0.000 0.000 0.303 305 G C -2.871 172.047 174.900 0.029 0.000 1.312 305 G CA -1.469 43.654 45.100 0.038 0.000 1.036 305 G HN 0.060 nan 8.290 nan 0.000 0.513 306 P HA 0.353 nan 4.420 nan 0.000 0.271 306 P C -0.339 176.989 177.300 0.047 0.000 1.216 306 P CA 0.149 63.263 63.100 0.023 0.000 0.771 306 P CB 1.471 33.179 31.700 0.012 0.000 0.864 307 T N 1.622 116.201 114.554 0.042 0.000 2.840 307 T HA 0.454 4.804 4.350 -0.000 0.000 0.317 307 T C -1.565 173.186 174.700 0.086 0.000 1.401 307 T CA -0.627 61.540 62.100 0.111 0.000 1.028 307 T CB 0.258 69.197 68.868 0.119 0.000 1.317 307 T HN 0.099 nan 8.240 nan 0.000 0.495 308 W N 1.928 123.248 121.300 0.033 0.000 2.161 308 W HA 0.639 5.299 4.660 0.000 0.000 0.344 308 W C 0.398 176.918 176.519 0.002 0.000 1.262 308 W CA -0.219 57.142 57.345 0.027 0.000 1.270 308 W CB 0.564 30.038 29.460 0.023 0.000 1.126 308 W HN 0.825 nan 8.180 nan 0.000 0.598 309 A N 3.034 125.990 122.820 0.226 0.000 2.335 309 A HA 0.674 4.994 4.320 -0.000 0.000 0.304 309 A C -1.294 176.321 177.584 0.052 0.000 1.118 309 A CA -0.819 51.290 52.037 0.120 0.000 0.757 309 A CB 0.467 19.533 19.000 0.110 0.000 1.188 309 A HN 0.637 nan 8.150 nan 0.000 0.460 310 L N 4.168 125.341 121.223 -0.084 0.000 2.328 310 L HA 0.424 4.764 4.340 -0.000 0.000 0.280 310 L C 1.121 177.969 176.870 -0.036 0.000 1.111 310 L CA -0.340 54.358 54.840 -0.238 0.000 0.909 310 L CB 0.442 42.054 42.059 -0.744 0.000 1.277 310 L HN 0.886 nan 8.230 nan 0.000 0.433 311 G N 1.158 109.999 108.800 0.068 0.000 2.582 311 G HA2 0.375 4.335 3.960 -0.000 0.000 0.232 311 G HA3 0.375 4.335 3.960 -0.000 0.000 0.232 311 G C 1.027 176.027 174.900 0.166 0.000 1.458 311 G CA 0.276 45.440 45.100 0.107 0.000 1.062 311 G HN 0.559 nan 8.290 nan 0.000 0.566 312 A N -1.400 121.539 122.820 0.198 0.000 2.015 312 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 312 A C 2.399 180.116 177.584 0.222 0.000 1.163 312 A CA 2.393 54.591 52.037 0.268 0.000 0.646 312 A CB -0.963 18.191 19.000 0.256 0.000 0.806 312 A HN 0.507 nan 8.150 nan 0.000 0.448 313 T N -0.910 113.788 114.554 0.241 0.000 2.720 313 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 313 T C 1.602 176.412 174.700 0.182 0.000 1.037 313 T CA 1.701 63.939 62.100 0.230 0.000 1.144 313 T CB -0.361 68.696 68.868 0.314 0.000 0.864 313 T HN 0.512 nan 8.240 nan 0.000 0.444 314 F N 1.030 121.004 119.950 0.041 0.000 2.149 314 F HA 0.141 4.668 4.527 -0.000 0.000 0.294 314 F C 1.952 177.764 175.800 0.021 0.000 1.095 314 F CA 0.803 58.800 58.000 -0.004 0.000 1.276 314 F CB -0.218 38.686 39.000 -0.161 0.000 1.023 314 F HN 0.027 nan 8.300 nan 0.000 0.480 315 I N -0.060 120.627 120.570 0.194 0.000 2.493 315 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 315 I C 2.436 178.527 176.117 -0.044 0.000 1.160 315 I CA 0.932 62.268 61.300 0.060 0.000 1.445 315 I CB -0.467 37.455 38.000 -0.130 0.000 1.086 315 I HN 0.047 nan 8.210 nan 0.000 0.433 316 R N 0.749 121.231 120.500 -0.030 0.000 2.091 316 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 316 R C 2.297 178.514 176.300 -0.139 0.000 1.136 316 R CA 1.632 57.694 56.100 -0.063 0.000 0.959 316 R CB -0.190 30.098 30.300 -0.019 0.000 0.856 316 R HN 0.115 nan 8.270 nan 0.000 0.437 317 K N -0.100 120.120 120.400 -0.301 0.000 2.076 317 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 317 K C -0.262 175.858 176.600 -0.799 0.000 1.051 317 K CA 1.160 57.058 56.287 -0.649 0.000 0.949 317 K CB 0.283 32.195 32.500 -0.980 0.000 0.726 317 K HN -0.040 nan 8.250 nan 0.000 0.443 318 F N 0.826 120.666 119.950 -0.183 0.000 2.430 318 F HA 0.229 4.756 4.527 -0.000 0.000 0.362 318 F C -0.666 175.221 175.800 0.146 0.000 1.103 318 F CA -1.468 56.502 58.000 -0.050 0.000 1.045 318 F CB 0.572 39.411 39.000 -0.268 0.000 1.276 318 F HN -0.145 nan 8.300 nan 0.000 0.444 319 Y N 2.708 123.158 120.300 0.250 0.000 2.969 319 Y HA 0.016 4.566 4.550 -0.000 0.000 0.339 319 Y C 0.252 176.310 175.900 0.264 0.000 1.272 319 Y CA 0.665 58.920 58.100 0.258 0.000 1.577 319 Y CB 0.321 38.935 38.460 0.257 0.000 1.234 319 Y HN 0.529 nan 8.280 nan 0.000 0.590 320 T N 7.298 121.805 114.554 -0.078 0.000 2.840 320 T HA 0.205 4.555 4.350 -0.000 0.000 0.287 320 T C -1.011 173.454 174.700 -0.392 0.000 0.991 320 T CA -0.841 61.142 62.100 -0.194 0.000 0.964 320 T CB 0.937 69.644 68.868 -0.268 0.000 0.954 320 T HN 0.624 nan 8.240 nan 0.000 0.438 321 E N 2.991 122.897 120.200 -0.490 0.000 2.134 321 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 321 E C -1.190 174.875 176.600 -0.892 0.000 0.959 321 E CA -0.689 55.383 56.400 -0.548 0.000 0.783 321 E CB 0.605 29.907 29.700 -0.664 0.000 1.095 321 E HN 0.416 nan 8.360 nan 0.000 0.399 322 F N 3.183 122.633 119.950 -0.834 0.000 2.405 322 F HA 0.221 4.748 4.527 -0.000 0.000 0.355 322 F C 0.340 175.650 175.800 -0.816 0.000 1.121 322 F CA -0.722 56.547 58.000 -1.217 0.000 1.112 322 F CB 1.100 38.684 39.000 -2.360 0.000 1.126 322 F HN 0.325 nan 8.300 nan 0.000 0.481 323 D N 3.592 123.920 120.400 -0.120 0.000 2.460 323 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 323 D C 0.991 177.475 176.300 0.307 0.000 1.079 323 D CA -0.255 53.773 54.000 0.047 0.000 0.864 323 D CB 0.801 41.588 40.800 -0.020 0.000 1.048 323 D HN 0.412 nan 8.370 nan 0.000 0.523 324 R N 2.458 123.160 120.500 0.336 0.000 2.119 324 R HA -0.056 4.284 4.340 -0.000 0.000 0.222 324 R C 1.727 178.157 176.300 0.217 0.000 1.088 324 R CA 0.510 56.819 56.100 0.347 0.000 0.984 324 R CB 0.069 30.608 30.300 0.398 0.000 0.884 324 R HN 0.300 nan 8.270 nan 0.000 0.447 325 R N 1.361 121.955 120.500 0.157 0.000 2.096 325 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 325 R C 0.549 176.880 176.300 0.051 0.000 1.127 325 R CA 1.967 58.120 56.100 0.089 0.000 0.968 325 R CB -0.304 30.030 30.300 0.056 0.000 0.861 325 R HN 0.229 nan 8.270 nan 0.000 0.440 326 N N 0.018 118.738 118.700 0.034 0.000 2.200 326 N HA 0.154 4.894 4.740 -0.000 0.000 0.224 326 N C -0.990 174.534 175.510 0.024 0.000 1.179 326 N CA -0.117 52.931 53.050 -0.004 0.000 0.877 326 N CB 0.509 38.949 38.487 -0.079 0.000 1.072 326 N HN 0.141 nan 8.380 nan 0.000 0.519 327 N N 2.038 120.791 118.700 0.088 0.000 2.667 327 N HA -0.194 4.546 4.740 -0.000 0.000 0.263 327 N C -0.870 174.706 175.510 0.110 0.000 1.038 327 N CA 1.022 54.135 53.050 0.104 0.000 0.749 327 N CB -0.709 37.789 38.487 0.018 0.000 0.892 327 N HN 0.601 nan 8.380 nan 0.000 0.546 328 R N -1.021 119.581 120.500 0.170 0.000 2.781 328 R HA 0.771 5.111 4.340 -0.000 0.000 0.269 328 R C -0.939 175.446 176.300 0.142 0.000 1.025 328 R CA -0.924 55.260 56.100 0.140 0.000 0.914 328 R CB 1.375 31.715 30.300 0.066 0.000 1.236 328 R HN 0.037 nan 8.270 nan 0.000 0.465 329 I N 0.758 121.327 120.570 -0.001 0.000 2.436 329 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 329 I C -0.089 175.722 176.117 -0.510 0.000 1.010 329 I CA -0.927 60.146 61.300 -0.377 0.000 1.098 329 I CB 2.324 40.010 38.000 -0.522 0.000 1.266 329 I HN 0.870 nan 8.210 nan 0.000 0.434 330 G N 5.419 113.796 108.800 -0.705 0.000 2.388 330 G HA2 0.724 4.684 3.960 -0.000 0.000 0.330 330 G HA3 0.724 4.684 3.960 -0.000 0.000 0.330 330 G C -1.269 173.212 174.900 -0.698 0.000 1.142 330 G CA -0.295 44.270 45.100 -0.891 0.000 0.908 330 G HN 0.390 nan 8.290 nan 0.000 0.473 331 F N 0.560 120.501 119.950 -0.015 0.000 2.532 331 F HA 0.708 5.235 4.527 -0.000 0.000 0.321 331 F C 0.440 176.310 175.800 0.116 0.000 1.089 331 F CA -0.669 57.377 58.000 0.078 0.000 0.926 331 F CB 2.842 41.765 39.000 -0.127 0.000 1.168 331 F HN 0.693 nan 8.300 nan 0.000 0.459 332 A N 2.856 125.822 122.820 0.243 0.000 2.539 332 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 332 A C -1.451 176.299 177.584 0.278 0.000 1.073 332 A CA -0.776 51.268 52.037 0.012 0.000 0.700 332 A CB 1.530 20.081 19.000 -0.747 0.000 1.296 332 A HN 0.821 nan 8.150 nan 0.000 0.405 333 L N 2.151 123.523 121.223 0.249 0.000 2.562 333 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 333 L C 1.018 177.978 176.870 0.150 0.000 1.167 333 L CA -0.117 54.841 54.840 0.197 0.000 0.917 333 L CB 0.487 42.609 42.059 0.105 0.000 1.187 333 L HN 0.944 nan 8.230 nan 0.000 0.482 334 A N 7.255 130.162 122.820 0.144 0.000 2.406 334 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 334 A C 0.168 177.844 177.584 0.154 0.000 1.082 334 A CA -0.183 52.002 52.037 0.247 0.000 0.786 334 A CB 0.483 19.673 19.000 0.317 0.000 1.029 334 A HN 0.916 nan 8.150 nan 0.000 0.495 335 R N 0.000 120.613 120.500 0.188 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.165 56.100 0.109 0.000 0.921 335 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535