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 3oaz_1_K DATA FIRST_RESID 1 DATA SEQUENCE AVVMTQSPST LSASVGDTIT ITcRASQSIE TWLAWYQQKP GKAPKLLIYK DATA SEQUENCE ASTLKTGVPS RFSGSGSGTE FTLTISGLQF DDFATYHcQH YAGYSATFGQ DATA SEQUENCE GTRVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 V N 1.766 121.693 119.914 0.021 0.000 2.529 2 V HA 0.302 5.219 4.120 1.329 0.000 0.292 2 V C 0.062 176.164 176.094 0.013 0.000 1.028 2 V CA 0.464 62.760 62.300 -0.007 0.000 1.074 2 V CB 1.182 32.971 31.823 -0.056 0.000 0.958 2 V HN 0.249 nan 8.190 nan 0.000 0.481 3 V N 6.848 126.767 119.914 0.008 0.000 2.448 3 V HA 0.473 5.391 4.120 1.329 0.000 0.295 3 V C 0.016 176.125 176.094 0.024 0.000 1.025 3 V CA -0.745 61.570 62.300 0.025 0.000 0.859 3 V CB 1.784 33.625 31.823 0.030 0.000 0.988 3 V HN 0.720 nan 8.190 nan 0.000 0.431 4 M N 3.462 123.083 119.600 0.035 0.000 2.238 4 M HA 0.477 5.754 4.480 1.329 0.000 0.350 4 M C -0.111 176.229 176.300 0.067 0.000 1.138 4 M CA -0.148 55.175 55.300 0.038 0.000 1.040 4 M CB 1.225 33.834 32.600 0.015 0.000 1.639 4 M HN 0.539 nan 8.290 nan 0.000 0.451 5 T N 3.046 117.647 114.554 0.079 0.000 2.815 5 T HA 0.424 5.572 4.350 1.329 0.000 0.289 5 T C -0.359 174.414 174.700 0.123 0.000 1.000 5 T CA -0.556 61.601 62.100 0.094 0.000 0.958 5 T CB 1.635 70.552 68.868 0.082 0.000 0.944 5 T HN 0.545 nan 8.240 nan 0.000 0.442 6 Q N 2.182 122.068 119.800 0.142 0.000 2.282 6 Q HA 0.661 5.799 4.340 1.329 0.000 0.260 6 Q C -0.810 175.292 176.000 0.170 0.000 0.964 6 Q CA -0.625 55.291 55.803 0.189 0.000 0.880 6 Q CB 1.054 29.927 28.738 0.224 0.000 1.286 6 Q HN 0.806 nan 8.270 nan 0.000 0.445 7 S N 3.115 118.924 115.700 0.181 0.000 2.548 7 S HA 0.683 5.951 4.470 1.329 0.000 0.276 7 S C -2.806 171.875 174.600 0.135 0.000 1.129 7 S CA -1.311 56.971 58.200 0.138 0.000 0.931 7 S CB 2.063 65.328 63.200 0.110 0.000 1.068 7 S HN 0.443 nan 8.310 nan 0.000 0.480 8 P HA 0.400 nan 4.420 nan 0.000 0.279 8 P C 0.230 177.599 177.300 0.116 0.000 1.282 8 P CA -0.556 62.604 63.100 0.100 0.000 0.788 8 P CB 0.757 32.507 31.700 0.084 0.000 1.139 9 S N -1.813 113.947 115.700 0.100 0.000 2.458 9 S HA 0.068 5.335 4.470 1.329 0.000 0.223 9 S C 0.656 175.317 174.600 0.101 0.000 1.019 9 S CA 0.834 59.097 58.200 0.104 0.000 0.937 9 S CB -0.139 63.111 63.200 0.084 0.000 0.788 9 S HN 0.535 nan 8.310 nan 0.000 0.511 10 T N 1.606 116.215 114.554 0.091 0.000 2.861 10 T HA 0.616 5.764 4.350 1.329 0.000 0.287 10 T C -1.288 173.480 174.700 0.114 0.000 1.003 10 T CA -0.388 61.772 62.100 0.101 0.000 0.977 10 T CB 1.973 70.882 68.868 0.068 0.000 0.996 10 T HN 0.090 nan 8.240 nan 0.000 0.448 11 L N 2.460 123.769 121.223 0.143 0.000 2.406 11 L HA 0.607 5.744 4.340 1.329 0.000 0.272 11 L C -0.779 176.204 176.870 0.187 0.000 0.980 11 L CA -0.399 54.523 54.840 0.137 0.000 0.831 11 L CB 1.493 43.618 42.059 0.109 0.000 1.253 11 L HN 0.611 nan 8.230 nan 0.000 0.406 12 S N 3.940 119.752 115.700 0.186 0.000 2.437 12 S HA 0.912 6.180 4.470 1.329 0.000 0.305 12 S C -0.177 174.540 174.600 0.195 0.000 1.109 12 S CA -0.375 57.967 58.200 0.236 0.000 1.099 12 S CB 1.681 65.046 63.200 0.276 0.000 1.004 12 S HN 0.789 nan 8.310 nan 0.000 0.475 13 A N 2.572 125.538 122.820 0.243 0.000 2.534 13 A HA 0.915 6.033 4.320 1.329 0.000 0.300 13 A C -0.792 176.930 177.584 0.229 0.000 1.223 13 A CA -0.795 51.356 52.037 0.190 0.000 0.666 13 A CB 1.013 20.096 19.000 0.140 0.000 1.316 13 A HN 0.602 nan 8.150 nan 0.000 0.468 14 S N -0.780 115.017 115.700 0.161 0.000 2.566 14 S HA 0.568 5.836 4.470 1.329 0.000 0.298 14 S C -0.354 174.329 174.600 0.137 0.000 1.083 14 S CA -0.546 57.734 58.200 0.134 0.000 0.978 14 S CB 1.659 64.881 63.200 0.037 0.000 1.073 14 S HN 0.841 nan 8.310 nan 0.000 0.491 15 V N 2.284 122.248 119.914 0.084 0.000 2.644 15 V HA 0.288 5.205 4.120 1.329 0.000 0.305 15 V C 1.523 177.563 176.094 -0.090 0.000 1.053 15 V CA 1.955 64.208 62.300 -0.078 0.000 1.186 15 V CB -0.117 31.516 31.823 -0.315 0.000 0.895 15 V HN 1.337 nan 8.190 nan 0.000 0.490 16 G N 3.668 112.397 108.800 -0.118 0.000 2.234 16 G HA2 -0.188 4.570 3.960 1.329 0.000 0.235 16 G HA3 -0.188 4.570 3.960 1.329 0.000 0.235 16 G C -0.010 174.831 174.900 -0.099 0.000 0.997 16 G CA 0.049 45.086 45.100 -0.104 0.000 0.623 16 G HN 0.677 nan 8.290 nan 0.000 0.514 17 D N 1.105 121.451 120.400 -0.090 0.000 2.368 17 D HA 0.489 5.926 4.640 1.329 0.000 0.240 17 D C 0.449 176.670 176.300 -0.131 0.000 1.169 17 D CA 0.810 54.758 54.000 -0.087 0.000 0.906 17 D CB 0.768 41.535 40.800 -0.055 0.000 1.187 17 D HN 0.081 nan 8.370 nan 0.000 0.435 18 T N 1.351 115.834 114.554 -0.118 0.000 2.758 18 T HA 0.549 5.697 4.350 1.329 0.000 0.285 18 T C 0.222 174.841 174.700 -0.136 0.000 0.981 18 T CA -0.591 61.422 62.100 -0.146 0.000 0.965 18 T CB 0.187 68.981 68.868 -0.123 0.000 0.927 18 T HN 0.267 nan 8.240 nan 0.000 0.448 19 I N 0.904 121.367 120.570 -0.179 0.000 2.846 19 I HA 0.891 5.859 4.170 1.329 0.000 0.307 19 I C -0.347 175.662 176.117 -0.179 0.000 1.053 19 I CA -0.951 60.255 61.300 -0.156 0.000 1.050 19 I CB 2.617 40.524 38.000 -0.154 0.000 1.239 19 I HN 0.556 nan 8.210 nan 0.000 0.439 20 T N 2.631 117.106 114.554 -0.132 0.000 2.881 20 T HA 0.712 5.859 4.350 1.329 0.000 0.290 20 T C -0.659 173.984 174.700 -0.095 0.000 1.000 20 T CA -0.532 61.490 62.100 -0.131 0.000 0.978 20 T CB 1.545 70.365 68.868 -0.080 0.000 0.997 20 T HN 0.566 nan 8.240 nan 0.000 0.443 21 I N 3.188 123.678 120.570 -0.133 0.000 2.433 21 I HA 0.484 5.451 4.170 1.329 0.000 0.292 21 I C 0.302 176.486 176.117 0.110 0.000 1.001 21 I CA -0.885 60.398 61.300 -0.028 0.000 1.119 21 I CB 2.395 40.337 38.000 -0.097 0.000 1.289 21 I HN 0.897 nan 8.210 nan 0.000 0.438 22 T N 1.727 116.416 114.554 0.225 0.000 2.855 22 T HA 0.514 5.662 4.350 1.329 0.000 0.281 22 T C -0.749 174.184 174.700 0.388 0.000 1.007 22 T CA -0.740 61.540 62.100 0.299 0.000 1.009 22 T CB 1.693 70.669 68.868 0.179 0.000 0.983 22 T HN 0.644 nan 8.240 nan 0.000 0.455 23 c N 3.699 122.557 118.600 0.430 0.000 2.431 23 c HA 0.722 6.090 4.570 1.329 0.000 0.321 23 c C -0.438 173.830 174.090 0.297 0.000 1.202 23 c CA -0.596 55.910 56.329 0.294 0.000 1.398 23 c CB 0.248 42.820 42.510 0.103 0.000 2.047 23 c HN 1.039 nan 8.230 nan 0.000 0.465 24 R N 3.688 124.310 120.500 0.203 0.000 2.670 24 R HA 0.761 5.899 4.340 1.329 0.000 0.289 24 R C -0.532 175.853 176.300 0.142 0.000 0.965 24 R CA -0.366 55.846 56.100 0.186 0.000 0.899 24 R CB 1.989 32.360 30.300 0.117 0.000 1.173 24 R HN 0.807 nan 8.270 nan 0.000 0.456 25 A N 0.780 123.691 122.820 0.152 0.000 2.312 25 A HA 0.280 5.398 4.320 1.329 0.000 0.326 25 A C 0.994 178.603 177.584 0.041 0.000 1.172 25 A CA -0.583 51.500 52.037 0.076 0.000 0.821 25 A CB 1.114 20.161 19.000 0.079 0.000 1.166 25 A HN 0.873 nan 8.150 nan 0.000 0.493 26 S N 0.794 116.502 115.700 0.014 0.000 2.481 26 S HA 0.004 5.272 4.470 1.329 0.000 0.231 26 S C 0.570 175.171 174.600 0.001 0.000 0.996 26 S CA 1.016 59.222 58.200 0.011 0.000 0.942 26 S CB -0.460 62.745 63.200 0.009 0.000 0.768 26 S HN 0.922 nan 8.310 nan 0.000 0.520 27 Q N -0.441 119.351 119.800 -0.013 0.000 2.482 27 Q HA 0.582 5.720 4.340 1.329 0.000 0.286 27 Q C -1.090 174.899 176.000 -0.018 0.000 1.007 27 Q CA -0.884 54.911 55.803 -0.014 0.000 0.801 27 Q CB 1.115 29.842 28.738 -0.018 0.000 1.455 27 Q HN -0.027 nan 8.270 nan 0.000 0.398 28 S N 0.675 116.373 115.700 -0.003 0.000 2.546 28 S HA 0.160 5.427 4.470 1.329 0.000 0.290 28 S C 0.576 175.180 174.600 0.007 0.000 1.290 28 S CA -0.187 58.022 58.200 0.015 0.000 1.069 28 S CB -0.196 63.014 63.200 0.016 0.000 0.846 28 S HN 0.573 nan 8.310 nan 0.000 0.495 29 I N 1.043 121.641 120.570 0.048 0.000 3.707 29 I HA 0.426 5.394 4.170 1.329 0.000 0.330 29 I C 0.390 176.611 176.117 0.174 0.000 1.572 29 I CA -0.603 60.718 61.300 0.036 0.000 1.104 29 I CB -0.403 37.431 38.000 -0.276 0.000 1.240 29 I HN 0.691 nan 8.210 nan 0.000 0.475 30 E N 1.811 122.081 120.200 0.116 0.000 3.360 30 E HA -0.332 4.816 4.350 1.329 0.000 0.397 30 E C 0.569 177.172 176.600 0.004 0.000 1.549 30 E CA 2.248 58.645 56.400 -0.005 0.000 1.539 30 E CB -1.295 28.342 29.700 -0.105 0.000 1.621 30 E HN 0.649 nan 8.360 nan 0.000 0.465 31 T N -2.765 111.603 114.554 -0.309 0.000 3.266 31 T HA 0.331 5.478 4.350 1.329 0.000 0.278 31 T C -0.322 174.181 174.700 -0.328 0.000 1.010 31 T CA -0.373 61.631 62.100 -0.161 0.000 0.909 31 T CB -0.610 68.138 68.868 -0.199 0.000 1.122 31 T HN 0.361 nan 8.240 nan 0.000 0.536 32 W N 2.059 123.286 121.300 -0.122 0.000 1.438 32 W HA 0.620 6.078 4.660 1.329 0.000 0.455 32 W C -0.228 175.948 176.519 -0.573 0.000 0.656 32 W CA -1.188 55.882 57.345 -0.459 0.000 2.049 32 W CB -0.140 29.066 29.460 -0.423 0.000 1.683 32 W HN 0.244 nan 8.180 nan 0.000 0.228 33 L N 1.891 122.982 121.223 -0.222 0.000 2.436 33 L HA 0.849 5.987 4.340 1.329 0.000 0.268 33 L C -0.451 176.463 176.870 0.074 0.000 0.974 33 L CA -0.595 54.079 54.840 -0.278 0.000 0.826 33 L CB 1.380 42.869 42.059 -0.951 0.000 1.291 33 L HN 0.056 nan 8.230 nan 0.000 0.406 34 A N 3.364 126.244 122.820 0.099 0.000 2.354 34 A HA 0.837 5.954 4.320 1.329 0.000 0.321 34 A C -2.058 175.392 177.584 -0.223 0.000 1.125 34 A CA -0.450 51.595 52.037 0.013 0.000 0.799 34 A CB 0.886 19.861 19.000 -0.042 0.000 1.293 34 A HN 0.732 nan 8.150 nan 0.000 0.452 35 W N 0.033 121.275 121.300 -0.096 0.000 2.656 35 W HA 0.640 6.097 4.660 1.328 0.000 0.327 35 W C -1.255 175.153 176.519 -0.184 0.000 1.041 35 W CA -0.019 57.341 57.345 0.025 0.000 1.229 35 W CB 1.549 31.062 29.460 0.089 0.000 1.397 35 W HN 0.614 nan 8.180 nan 0.000 0.479 36 Y N 1.256 121.840 120.300 0.474 0.000 2.485 36 Y HA 0.384 5.730 4.550 1.328 0.000 0.345 36 Y C 0.118 176.164 175.900 0.242 0.000 0.998 36 Y CA -1.294 56.994 58.100 0.314 0.000 1.059 36 Y CB 1.975 40.617 38.460 0.303 0.000 1.234 36 Y HN 0.284 nan 8.280 nan 0.000 0.461 37 Q N 2.539 122.458 119.800 0.198 0.000 2.245 37 Q HA 0.402 5.540 4.340 1.329 0.000 0.256 37 Q C -1.465 174.502 176.000 -0.054 0.000 0.942 37 Q CA -0.812 54.904 55.803 -0.145 0.000 0.896 37 Q CB 1.748 30.375 28.738 -0.186 0.000 1.272 37 Q HN 0.795 nan 8.270 nan 0.000 0.442 38 Q N 3.033 122.733 119.800 -0.167 0.000 2.285 38 Q HA 0.357 5.494 4.340 1.329 0.000 0.269 38 Q C -1.530 174.432 176.000 -0.063 0.000 1.030 38 Q CA -0.616 55.169 55.803 -0.031 0.000 0.788 38 Q CB 1.615 30.430 28.738 0.127 0.000 1.266 38 Q HN 0.499 nan 8.270 nan 0.000 0.438 39 K N 3.319 123.709 120.400 -0.018 0.000 2.095 39 K HA 0.509 5.627 4.320 1.329 0.000 0.252 39 K C -2.535 174.078 176.600 0.023 0.000 0.977 39 K CA -1.995 54.296 56.287 0.006 0.000 0.900 39 K CB 1.078 33.590 32.500 0.021 0.000 1.060 39 K HN 0.414 nan 8.250 nan 0.000 0.449 40 P HA -0.019 nan 4.420 nan 0.000 0.267 40 P C 0.451 177.766 177.300 0.026 0.000 1.209 40 P CA 0.818 63.939 63.100 0.036 0.000 0.763 40 P CB 0.353 32.081 31.700 0.047 0.000 0.816 41 G N 1.469 110.281 108.800 0.019 0.000 2.184 41 G HA2 -0.212 4.546 3.960 1.329 0.000 0.264 41 G HA3 -0.212 4.546 3.960 1.329 0.000 0.264 41 G C 0.212 175.116 174.900 0.007 0.000 0.975 41 G CA -0.003 45.104 45.100 0.011 0.000 0.642 41 G HN 0.484 nan 8.290 nan 0.000 0.536 42 K N 0.060 120.465 120.400 0.009 0.000 2.258 42 K HA 0.830 5.947 4.320 1.329 0.000 0.236 42 K C 0.539 177.140 176.600 0.000 0.000 1.008 42 K CA -0.076 56.215 56.287 0.007 0.000 0.869 42 K CB 1.570 34.078 32.500 0.013 0.000 1.171 42 K HN 0.610 nan 8.250 nan 0.000 0.447 43 A N 1.956 124.775 122.820 -0.001 0.000 2.386 43 A HA 0.422 5.540 4.320 1.329 0.000 0.248 43 A C -2.162 175.429 177.584 0.010 0.000 1.082 43 A CA -1.013 51.018 52.037 -0.010 0.000 0.789 43 A CB -0.588 18.407 19.000 -0.008 0.000 1.025 43 A HN 0.320 nan 8.150 nan 0.000 0.490 44 P HA 0.202 nan 4.420 nan 0.000 0.269 44 P C -0.724 176.663 177.300 0.144 0.000 1.209 44 P CA 0.181 63.325 63.100 0.072 0.000 0.776 44 P CB 0.414 32.086 31.700 -0.047 0.000 0.876 45 K N 1.835 122.359 120.400 0.207 0.000 2.323 45 K HA 0.374 5.492 4.320 1.329 0.000 0.259 45 K C -0.672 176.066 176.600 0.229 0.000 0.947 45 K CA -1.096 55.296 56.287 0.174 0.000 0.819 45 K CB 1.495 34.035 32.500 0.066 0.000 1.109 45 K HN 0.293 nan 8.250 nan 0.000 0.429 46 L N 4.677 126.002 121.223 0.170 0.000 2.410 46 L HA 0.101 5.239 4.340 1.329 0.000 0.273 46 L C 0.203 177.027 176.870 -0.078 0.000 1.152 46 L CA 0.622 55.404 54.840 -0.096 0.000 0.855 46 L CB 0.245 42.255 42.059 -0.082 0.000 1.129 46 L HN 0.756 nan 8.230 nan 0.000 0.463 47 L N 5.018 126.172 121.223 -0.115 0.000 2.435 47 L HA 0.354 5.492 4.340 1.329 0.000 0.195 47 L C 0.154 177.019 176.870 -0.008 0.000 1.072 47 L CA 0.183 54.971 54.840 -0.087 0.000 0.833 47 L CB 0.109 42.090 42.059 -0.131 0.000 1.081 47 L HN 0.466 nan 8.230 nan 0.000 0.485 48 I N -0.599 120.000 120.570 0.049 0.000 2.619 48 I HA 0.288 5.256 4.170 1.329 0.000 0.292 48 I C -1.217 174.988 176.117 0.147 0.000 1.100 48 I CA -0.851 60.505 61.300 0.094 0.000 1.043 48 I CB 2.263 40.377 38.000 0.190 0.000 1.239 48 I HN -0.026 nan 8.210 nan 0.000 0.420 49 Y N 2.195 122.529 120.300 0.056 0.000 2.665 49 Y HA 0.546 5.894 4.550 1.329 0.000 0.336 49 Y C 0.318 176.319 175.900 0.169 0.000 1.085 49 Y CA -2.154 56.005 58.100 0.099 0.000 1.096 49 Y CB 0.734 39.197 38.460 0.006 0.000 1.301 49 Y HN 0.558 nan 8.280 nan 0.000 0.493 50 K N 1.005 121.665 120.400 0.432 0.000 3.177 50 K HA -0.265 4.853 4.320 1.329 0.000 0.266 50 K C 0.847 177.468 176.600 0.034 0.000 0.937 50 K CA 0.928 57.316 56.287 0.167 0.000 0.702 50 K CB -1.449 31.119 32.500 0.114 0.000 1.365 50 K HN 1.670 nan 8.250 nan 0.000 0.466 51 A N -1.976 120.907 122.820 0.104 0.000 2.621 51 A HA -0.400 4.718 4.320 1.329 0.000 0.235 51 A C 1.314 179.011 177.584 0.189 0.000 0.477 51 A CA 2.964 55.118 52.037 0.195 0.000 1.115 51 A CB -2.124 17.071 19.000 0.325 0.000 1.400 51 A HN 1.354 nan 8.150 nan 0.000 0.691 52 S N -2.921 112.808 115.700 0.048 0.000 2.787 52 S HA 0.404 5.672 4.470 1.329 0.000 0.255 52 S C 0.300 174.841 174.600 -0.097 0.000 1.051 52 S CA 0.898 59.102 58.200 0.007 0.000 1.124 52 S CB 0.151 63.352 63.200 0.003 0.000 1.104 52 S HN 0.855 nan 8.310 nan 0.000 0.623 53 T N 4.087 118.488 114.554 -0.255 0.000 2.729 53 T HA 0.514 5.661 4.350 1.329 0.000 0.296 53 T C -0.404 174.049 174.700 -0.412 0.000 0.928 53 T CA -0.301 61.549 62.100 -0.416 0.000 1.045 53 T CB 0.577 68.990 68.868 -0.757 0.000 0.902 53 T HN 0.118 nan 8.240 nan 0.000 0.500 54 L N 3.674 124.791 121.223 -0.177 0.000 2.416 54 L HA 0.271 5.409 4.340 1.329 0.000 0.272 54 L C 0.755 177.624 176.870 -0.001 0.000 1.161 54 L CA 0.184 54.983 54.840 -0.068 0.000 0.845 54 L CB 0.244 42.300 42.059 -0.006 0.000 1.119 54 L HN 0.522 nan 8.230 nan 0.000 0.464 55 K N 1.404 121.863 120.400 0.097 0.000 2.355 55 K HA 0.099 5.217 4.320 1.329 0.000 0.270 55 K C -0.292 176.361 176.600 0.089 0.000 1.003 55 K CA -0.368 56.025 56.287 0.176 0.000 0.957 55 K CB 0.478 33.059 32.500 0.134 0.000 0.939 55 K HN 0.659 nan 8.250 nan 0.000 0.482 56 T N 2.365 116.973 114.554 0.091 0.000 2.933 56 T HA 0.126 5.273 4.350 1.329 0.000 0.306 56 T C 1.067 175.792 174.700 0.041 0.000 1.045 56 T CA 1.126 63.261 62.100 0.057 0.000 1.143 56 T CB 0.352 69.250 68.868 0.051 0.000 1.003 56 T HN 0.889 nan 8.240 nan 0.000 0.540 57 G N 1.822 110.643 108.800 0.036 0.000 2.194 57 G HA2 -0.224 4.533 3.960 1.329 0.000 0.236 57 G HA3 -0.224 4.533 3.960 1.329 0.000 0.236 57 G C 0.136 175.054 174.900 0.031 0.000 0.987 57 G CA -0.148 44.970 45.100 0.031 0.000 0.635 57 G HN 0.803 nan 8.290 nan 0.000 0.520 58 V N 3.558 123.489 119.914 0.028 0.000 2.432 58 V HA 0.512 5.430 4.120 1.329 0.000 0.275 58 V C -1.052 175.096 176.094 0.090 0.000 1.043 58 V CA -1.288 61.024 62.300 0.021 0.000 0.925 58 V CB 1.347 33.151 31.823 -0.031 0.000 0.985 58 V HN 0.271 nan 8.190 nan 0.000 0.466 59 P HA 0.136 nan 4.420 nan 0.000 0.272 59 P C 0.690 178.104 177.300 0.190 0.000 1.223 59 P CA -0.249 62.953 63.100 0.171 0.000 0.784 59 P CB 0.741 32.558 31.700 0.196 0.000 0.923 60 S N 1.462 117.216 115.700 0.090 0.000 2.561 60 S HA -0.118 5.149 4.470 1.329 0.000 0.225 60 S C 1.560 176.163 174.600 0.004 0.000 0.977 60 S CA 0.095 58.326 58.200 0.052 0.000 0.926 60 S CB -0.708 62.502 63.200 0.017 0.000 0.769 60 S HN 0.609 nan 8.310 nan 0.000 0.533 61 R N 0.314 120.788 120.500 -0.044 0.000 2.193 61 R HA 0.060 5.197 4.340 1.329 0.000 0.229 61 R C -0.395 175.691 176.300 -0.356 0.000 1.110 61 R CA 0.471 56.444 56.100 -0.212 0.000 0.988 61 R CB -0.625 29.500 30.300 -0.293 0.000 0.871 61 R HN 0.406 nan 8.270 nan 0.000 0.458 62 F N 2.127 122.020 119.950 -0.096 0.000 2.410 62 F HA 0.259 5.583 4.527 1.328 0.000 0.348 62 F C 0.447 176.175 175.800 -0.120 0.000 1.106 62 F CA -0.264 57.658 58.000 -0.131 0.000 1.163 62 F CB 1.517 40.458 39.000 -0.098 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.516 63 S N 1.335 117.032 115.700 -0.006 0.000 2.536 63 S HA 0.862 6.129 4.470 1.329 0.000 0.271 63 S C -0.709 173.849 174.600 -0.070 0.000 1.134 63 S CA -0.859 57.324 58.200 -0.029 0.000 0.897 63 S CB 1.606 64.776 63.200 -0.050 0.000 1.094 63 S HN 0.936 nan 8.310 nan 0.000 0.473 64 G N 0.852 109.645 108.800 -0.011 0.000 2.452 64 G HA2 0.719 5.477 3.960 1.329 0.000 0.324 64 G HA3 0.719 5.477 3.960 1.329 0.000 0.324 64 G C -0.568 174.393 174.900 0.102 0.000 1.214 64 G CA -0.583 44.550 45.100 0.056 0.000 0.947 64 G HN 1.459 nan 8.290 nan 0.000 0.478 65 S N -0.349 115.447 115.700 0.161 0.000 2.651 65 S HA 0.963 6.231 4.470 1.329 0.000 0.279 65 S C 0.038 174.740 174.600 0.171 0.000 1.148 65 S CA -0.130 58.141 58.200 0.117 0.000 0.837 65 S CB 1.725 64.946 63.200 0.034 0.000 1.138 65 S HN 2.576 nan 8.310 nan 0.000 0.478 66 G N -0.037 108.774 108.800 0.018 0.000 2.541 66 G HA2 0.440 5.198 3.960 1.329 0.000 0.686 66 G HA3 0.440 5.198 3.960 1.329 0.000 0.686 66 G C -0.517 174.179 174.900 -0.340 0.000 1.286 66 G CA 0.024 44.991 45.100 -0.221 0.000 0.894 66 G HN 2.419 nan 8.290 nan 0.000 0.575 67 S N -1.279 113.980 115.700 -0.734 0.000 2.595 67 S HA 0.935 6.202 4.470 1.329 0.000 0.270 67 S C 1.142 175.418 174.600 -0.539 0.000 1.145 67 S CA 0.704 58.623 58.200 -0.469 0.000 0.825 67 S CB 1.229 64.326 63.200 -0.170 0.000 1.107 67 S HN 3.163 nan 8.310 nan 0.000 0.461 68 G N 1.563 110.265 108.800 -0.163 0.000 2.889 68 G HA2 -0.326 4.432 3.960 1.329 0.000 0.308 68 G HA3 -0.326 4.432 3.960 1.329 0.000 0.308 68 G C 0.820 175.708 174.900 -0.020 0.000 1.248 68 G CA 1.436 46.490 45.100 -0.076 0.000 0.982 68 G HN 2.329 nan 8.290 nan 0.000 0.571 69 T N -1.483 112.998 114.554 -0.121 0.000 3.084 69 T HA 0.588 5.736 4.350 1.329 0.000 0.270 69 T C 0.231 174.907 174.700 -0.041 0.000 1.008 69 T CA 1.184 63.282 62.100 -0.003 0.000 0.900 69 T CB 0.953 69.820 68.868 -0.000 0.000 1.084 69 T HN 0.849 nan 8.240 nan 0.000 0.538 70 E N 0.127 120.110 120.200 -0.362 0.000 2.287 70 E HA 0.562 5.709 4.350 1.329 0.000 0.274 70 E C -1.914 174.368 176.600 -0.530 0.000 0.896 70 E CA -0.826 55.431 56.400 -0.237 0.000 0.788 70 E CB 1.420 31.038 29.700 -0.136 0.000 1.244 70 E HN 0.256 nan 8.360 nan 0.000 0.408 71 F N 1.110 121.132 119.950 0.120 0.000 2.588 71 F HA 0.539 5.863 4.527 1.328 0.000 0.310 71 F C -0.133 175.857 175.800 0.316 0.000 1.082 71 F CA -0.558 57.567 58.000 0.207 0.000 0.929 71 F CB 2.790 41.920 39.000 0.217 0.000 1.254 71 F HN 0.170 nan 8.300 nan 0.000 0.455 72 T N 2.969 117.810 114.554 0.479 0.000 2.916 72 T HA 0.510 5.657 4.350 1.329 0.000 0.298 72 T C -1.719 172.991 174.700 0.016 0.000 1.031 72 T CA -0.480 61.767 62.100 0.244 0.000 0.993 72 T CB 1.832 70.746 68.868 0.076 0.000 1.045 72 T HN 0.431 nan 8.240 nan 0.000 0.454 73 L N 3.228 124.180 121.223 -0.452 0.000 2.296 73 L HA 0.696 5.833 4.340 1.329 0.000 0.286 73 L C -0.404 176.186 176.870 -0.467 0.000 1.023 73 L CA 0.234 54.573 54.840 -0.836 0.000 0.812 73 L CB 1.270 42.300 42.059 -1.715 0.000 1.223 73 L HN 0.632 nan 8.230 nan 0.000 0.421 74 T N 6.554 120.905 114.554 -0.339 0.000 2.807 74 T HA 0.606 5.754 4.350 1.329 0.000 0.279 74 T C -0.253 174.245 174.700 -0.336 0.000 0.993 74 T CA -0.120 61.813 62.100 -0.278 0.000 0.970 74 T CB 0.851 69.607 68.868 -0.186 0.000 0.950 74 T HN 0.427 nan 8.240 nan 0.000 0.441 75 I N 2.439 122.772 120.570 -0.396 0.000 2.354 75 I HA 0.307 5.275 4.170 1.329 0.000 0.286 75 I C 0.175 176.051 176.117 -0.402 0.000 1.007 75 I CA -0.605 60.370 61.300 -0.541 0.000 1.167 75 I CB 1.480 39.063 38.000 -0.695 0.000 1.320 75 I HN 0.467 nan 8.210 nan 0.000 0.458 76 S N 4.999 120.481 115.700 -0.363 0.000 2.464 76 S HA 0.559 5.826 4.470 1.329 0.000 0.313 76 S C 0.609 175.066 174.600 -0.239 0.000 1.078 76 S CA -0.455 57.597 58.200 -0.248 0.000 1.096 76 S CB 0.756 63.843 63.200 -0.189 0.000 1.032 76 S HN 1.055 nan 8.310 nan 0.000 0.498 77 G N 3.256 111.923 108.800 -0.222 0.000 2.970 77 G HA2 -0.164 4.593 3.960 1.329 0.000 0.249 77 G HA3 -0.164 4.593 3.960 1.329 0.000 0.249 77 G C -0.358 174.402 174.900 -0.234 0.000 1.113 77 G CA -0.977 44.009 45.100 -0.190 0.000 1.119 77 G HN 0.628 nan 8.290 nan 0.000 0.552 78 L N 0.588 121.655 121.223 -0.260 0.000 2.540 78 L HA 0.147 5.284 4.340 1.329 0.000 0.276 78 L C 1.188 177.899 176.870 -0.265 0.000 1.212 78 L CA 0.618 55.259 54.840 -0.332 0.000 0.893 78 L CB 0.428 42.252 42.059 -0.393 0.000 1.138 78 L HN 0.544 nan 8.230 nan 0.000 0.491 79 Q N 2.153 121.810 119.800 -0.238 0.000 2.297 79 Q HA 0.260 5.398 4.340 1.329 0.000 0.269 79 Q C 0.540 176.527 176.000 -0.022 0.000 1.051 79 Q CA -0.782 54.944 55.803 -0.129 0.000 0.869 79 Q CB 1.328 30.049 28.738 -0.028 0.000 1.346 79 Q HN 0.449 nan 8.270 nan 0.000 0.457 80 F N 0.666 120.745 119.950 0.216 0.000 2.154 80 F HA -0.268 5.052 4.527 1.322 0.000 0.301 80 F C 1.879 177.861 175.800 0.304 0.000 1.087 80 F CA 1.542 59.755 58.000 0.355 0.000 1.274 80 F CB 0.109 39.231 39.000 0.205 0.000 1.009 80 F HN 0.700 nan 8.300 nan 0.000 0.485 81 D N -0.023 120.588 120.400 0.352 0.000 2.309 81 D HA -0.154 5.283 4.640 1.329 0.000 0.212 81 D C 1.396 177.841 176.300 0.240 0.000 0.968 81 D CA 1.153 55.309 54.000 0.259 0.000 0.882 81 D CB -0.197 40.722 40.800 0.198 0.000 0.918 81 D HN 0.171 nan 8.370 nan 0.000 0.503 82 D N -0.913 119.585 120.400 0.163 0.000 2.348 82 D HA -0.029 5.409 4.640 1.329 0.000 0.211 82 D C -0.028 176.321 176.300 0.082 0.000 0.998 82 D CA 0.034 54.120 54.000 0.144 0.000 0.873 82 D CB -0.190 40.565 40.800 -0.074 0.000 0.925 82 D HN 0.262 nan 8.370 nan 0.000 0.524 83 F N 1.406 121.502 119.950 0.243 0.000 2.502 83 F HA 0.379 5.708 4.527 1.338 0.000 0.371 83 F C 0.984 176.881 175.800 0.163 0.000 1.083 83 F CA -0.113 58.020 58.000 0.221 0.000 1.174 83 F CB 0.484 39.607 39.000 0.206 0.000 1.096 83 F HN -0.143 nan 8.300 nan 0.000 0.545 84 A N 1.915 124.895 122.820 0.266 0.000 2.415 84 A HA 0.626 5.744 4.320 1.329 0.000 0.294 84 A C -0.959 176.586 177.584 -0.065 0.000 1.019 84 A CA -0.956 51.092 52.037 0.018 0.000 0.603 84 A CB 0.478 19.354 19.000 -0.206 0.000 1.382 84 A HN 0.359 nan 8.150 nan 0.000 0.483 85 T N 0.914 115.335 114.554 -0.221 0.000 2.867 85 T HA 0.637 5.784 4.350 1.329 0.000 0.282 85 T C -1.358 173.002 174.700 -0.567 0.000 1.000 85 T CA 0.379 62.330 62.100 -0.249 0.000 1.042 85 T CB 0.287 69.025 68.868 -0.216 0.000 0.973 85 T HN 0.353 nan 8.240 nan 0.000 0.465 86 Y N 2.156 122.377 120.300 -0.132 0.000 2.364 86 Y HA 0.418 5.764 4.550 1.326 0.000 0.340 86 Y C 0.628 176.553 175.900 0.041 0.000 0.975 86 Y CA -0.946 57.168 58.100 0.023 0.000 1.089 86 Y CB 1.251 39.807 38.460 0.160 0.000 1.192 86 Y HN 0.585 nan 8.280 nan 0.000 0.454 87 H N 1.950 121.339 119.070 0.531 0.000 2.529 87 H HA 0.430 5.785 4.556 1.331 0.000 0.348 87 H C -0.483 175.128 175.328 0.472 0.000 1.079 87 H CA -1.081 55.232 56.048 0.442 0.000 1.198 87 H CB 1.379 31.329 29.762 0.313 0.000 1.521 87 H HN 0.876 nan 8.280 nan 0.000 0.514 88 c N 2.413 121.171 118.600 0.263 0.000 2.351 88 c HA 0.700 6.067 4.570 1.329 0.000 0.359 88 c C 0.066 174.154 174.090 -0.004 0.000 1.193 88 c CA -0.644 55.511 56.329 -0.292 0.000 2.270 88 c CB 1.254 43.137 42.510 -1.045 0.000 2.369 88 c HN 0.853 nan 8.230 nan 0.000 0.553 89 Q N 0.965 120.678 119.800 -0.144 0.000 2.268 89 Q HA 0.261 5.399 4.340 1.329 0.000 0.266 89 Q C -1.652 174.266 176.000 -0.136 0.000 1.006 89 Q CA -0.215 55.464 55.803 -0.206 0.000 0.824 89 Q CB 1.406 30.018 28.738 -0.210 0.000 1.306 89 Q HN 1.034 nan 8.270 nan 0.000 0.424 90 H N 3.813 122.727 119.070 -0.260 0.000 2.646 90 H HA 0.337 5.691 4.556 1.329 0.000 0.325 90 H C -1.632 173.612 175.328 -0.140 0.000 1.075 90 H CA 0.219 56.135 56.048 -0.221 0.000 1.421 90 H CB 0.255 29.901 29.762 -0.193 0.000 1.461 90 H HN 0.492 nan 8.280 nan 0.000 0.525 91 Y N 2.805 122.731 120.300 -0.625 0.000 2.376 91 Y HA 0.796 6.143 4.550 1.329 0.000 0.340 91 Y C -0.972 174.481 175.900 -0.744 0.000 0.965 91 Y CA -1.044 56.706 58.100 -0.584 0.000 1.078 91 Y CB 0.759 39.046 38.460 -0.288 0.000 1.193 91 Y HN 0.776 nan 8.280 nan 0.000 0.452 92 A N 2.212 124.688 122.820 -0.573 0.000 2.389 92 A HA 0.705 5.822 4.320 1.329 0.000 0.293 92 A C 1.292 178.644 177.584 -0.386 0.000 1.186 92 A CA -0.546 51.188 52.037 -0.505 0.000 0.828 92 A CB 0.618 19.417 19.000 -0.335 0.000 1.369 92 A HN 1.184 nan 8.150 nan 0.000 0.446 93 G N -1.466 107.063 108.800 -0.451 0.000 2.469 93 G HA2 -0.128 4.629 3.960 1.329 0.000 0.220 93 G HA3 -0.128 4.629 3.960 1.329 0.000 0.220 93 G C 0.554 174.933 174.900 -0.869 0.000 1.136 93 G CA 1.880 46.546 45.100 -0.724 0.000 0.759 93 G HN 0.641 nan 8.290 nan 0.000 0.562 94 Y N -0.171 120.063 120.300 -0.110 0.000 2.717 94 Y HA 0.388 5.736 4.550 1.329 0.000 0.250 94 Y C 0.690 176.547 175.900 -0.071 0.000 1.149 94 Y CA -0.314 57.739 58.100 -0.078 0.000 1.211 94 Y CB 0.413 38.836 38.460 -0.061 0.000 1.289 94 Y HN 0.298 nan 8.280 nan 0.000 0.552 95 S N -0.090 115.602 115.700 -0.013 0.000 2.588 95 S HA 0.949 6.217 4.470 1.329 0.000 0.269 95 S C -1.036 173.492 174.600 -0.120 0.000 1.157 95 S CA -0.363 57.818 58.200 -0.033 0.000 0.824 95 S CB 2.059 65.259 63.200 0.000 0.000 1.126 95 S HN 0.343 nan 8.310 nan 0.000 0.464 96 A N 0.321 123.071 122.820 -0.116 0.000 2.606 96 A HA 0.920 6.038 4.320 1.329 0.000 0.293 96 A C -0.618 176.860 177.584 -0.177 0.000 1.082 96 A CA -0.484 51.422 52.037 -0.217 0.000 0.685 96 A CB 1.495 20.326 19.000 -0.281 0.000 1.284 96 A HN 1.483 nan 8.150 nan 0.000 0.408 97 T N 0.247 114.653 114.554 -0.247 0.000 2.933 97 T HA 0.679 5.826 4.350 1.329 0.000 0.305 97 T C -1.691 172.840 174.700 -0.281 0.000 1.092 97 T CA -0.242 61.775 62.100 -0.138 0.000 1.008 97 T CB 0.350 69.220 68.868 0.004 0.000 1.102 97 T HN 0.456 nan 8.240 nan 0.000 0.469 98 F N 1.920 121.872 119.950 0.003 0.000 2.458 98 F HA 0.659 5.984 4.527 1.330 0.000 0.330 98 F C 1.412 177.227 175.800 0.025 0.000 1.082 98 F CA -0.450 57.551 58.000 0.001 0.000 0.995 98 F CB 1.445 40.416 39.000 -0.049 0.000 1.170 98 F HN 0.754 nan 8.300 nan 0.000 0.478 99 G N 0.857 109.794 108.800 0.229 0.000 2.716 99 G HA2 0.140 4.898 3.960 1.329 0.000 0.251 99 G HA3 0.140 4.898 3.960 1.329 0.000 0.251 99 G C 0.491 175.534 174.900 0.238 0.000 1.224 99 G CA -0.495 44.723 45.100 0.197 0.000 0.891 99 G HN 0.705 nan 8.290 nan 0.000 0.561 100 Q N -0.165 119.752 119.800 0.196 0.000 2.444 100 Q HA 0.248 5.386 4.340 1.329 0.000 0.206 100 Q C 0.888 177.020 176.000 0.221 0.000 0.948 100 Q CA 0.704 56.611 55.803 0.174 0.000 0.946 100 Q CB -0.076 28.739 28.738 0.129 0.000 1.027 100 Q HN 1.705 nan 8.270 nan 0.000 0.513 101 G N 0.552 109.526 108.800 0.290 0.000 2.675 101 G HA2 -0.134 4.624 3.960 1.329 0.000 0.686 101 G HA3 -0.134 4.624 3.960 1.329 0.000 0.686 101 G C -0.906 174.107 174.900 0.188 0.000 1.215 101 G CA -0.346 44.914 45.100 0.266 0.000 0.777 101 G HN 0.144 nan 8.290 nan 0.000 0.638 102 T N 1.601 116.260 114.554 0.175 0.000 2.847 102 T HA 0.564 5.711 4.350 1.329 0.000 0.291 102 T C 0.386 175.190 174.700 0.173 0.000 0.998 102 T CA -0.611 61.602 62.100 0.188 0.000 0.967 102 T CB 1.439 70.448 68.868 0.235 0.000 0.954 102 T HN 0.720 nan 8.240 nan 0.000 0.441 103 R N 3.153 123.740 120.500 0.145 0.000 2.202 103 R HA 0.532 5.670 4.340 1.329 0.000 0.334 103 R C -0.988 175.441 176.300 0.215 0.000 1.036 103 R CA -0.386 55.806 56.100 0.152 0.000 0.878 103 R CB 0.431 30.799 30.300 0.114 0.000 1.067 103 R HN 0.401 nan 8.270 nan 0.000 0.457 104 V N 5.811 125.897 119.914 0.287 0.000 2.350 104 V HA 0.226 5.143 4.120 1.329 0.000 0.276 104 V C 0.056 176.452 176.094 0.504 0.000 1.028 104 V CA -0.345 62.161 62.300 0.344 0.000 0.860 104 V CB 1.048 33.055 31.823 0.308 0.000 0.990 104 V HN 0.886 nan 8.190 nan 0.000 0.453 105 E N 5.016 125.504 120.200 0.481 0.000 2.393 105 E HA 0.689 5.837 4.350 1.329 0.000 0.265 105 E C -1.050 175.723 176.600 0.288 0.000 0.941 105 E CA -1.168 55.475 56.400 0.404 0.000 0.801 105 E CB 2.042 31.958 29.700 0.360 0.000 1.313 105 E HN 0.431 nan 8.360 nan 0.000 0.435 106 I N 1.450 121.975 120.570 -0.075 0.000 2.441 106 I HA 0.143 5.111 4.170 1.329 0.000 0.287 106 I C 0.456 176.585 176.117 0.019 0.000 1.049 106 I CA -0.350 60.854 61.300 -0.160 0.000 1.381 106 I CB 0.695 38.480 38.000 -0.358 0.000 1.409 106 I HN 0.464 nan 8.210 nan 0.000 0.523 107 K N 7.434 127.855 120.400 0.035 0.000 2.298 107 K HA 0.474 5.591 4.320 1.329 0.000 0.280 107 K C -0.324 176.154 176.600 -0.203 0.000 1.032 107 K CA -0.356 55.935 56.287 0.006 0.000 0.958 107 K CB 0.743 33.283 32.500 0.067 0.000 0.978 107 K HN 0.755 nan 8.250 nan 0.000 0.472 108 R N 0.137 120.355 120.500 -0.468 0.000 2.781 108 R HA 0.319 5.457 4.340 1.329 0.000 0.268 108 R C -1.069 175.005 176.300 -0.376 0.000 1.047 108 R CA -1.001 54.821 56.100 -0.463 0.000 0.925 108 R CB 0.278 30.244 30.300 -0.558 0.000 1.246 108 R HN 0.598 nan 8.270 nan 0.000 0.456 109 T N -0.914 113.529 114.554 -0.186 0.000 2.898 109 T HA 0.286 5.434 4.350 1.329 0.000 0.301 109 T C 0.629 175.395 174.700 0.110 0.000 1.049 109 T CA -0.792 61.300 62.100 -0.014 0.000 1.095 109 T CB 0.926 69.800 68.868 0.010 0.000 0.976 109 T HN 0.334 nan 8.240 nan 0.000 0.539 110 V N 1.815 121.872 119.914 0.239 0.000 2.644 110 V HA 0.394 5.312 4.120 1.329 0.000 0.305 110 V C 0.759 177.014 176.094 0.268 0.000 1.053 110 V CA 0.374 62.877 62.300 0.338 0.000 1.186 110 V CB -0.407 31.557 31.823 0.234 0.000 0.895 110 V HN 1.241 nan 8.190 nan 0.000 0.490 111 A N 4.865 127.892 122.820 0.346 0.000 2.375 111 A HA 0.815 5.932 4.320 1.329 0.000 0.295 111 A C 0.019 177.738 177.584 0.224 0.000 1.066 111 A CA -0.157 52.023 52.037 0.238 0.000 0.722 111 A CB 1.204 20.323 19.000 0.198 0.000 1.206 111 A HN 1.357 nan 8.150 nan 0.000 0.435 112 A N 4.163 127.071 122.820 0.147 0.000 2.445 112 A HA 0.636 5.754 4.320 1.329 0.000 0.242 112 A C -2.205 175.371 177.584 -0.013 0.000 1.075 112 A CA -1.006 51.061 52.037 0.050 0.000 0.777 112 A CB -0.445 18.590 19.000 0.058 0.000 1.013 112 A HN 0.589 nan 8.150 nan 0.000 0.493 113 P HA 0.170 nan 4.420 nan 0.000 0.271 113 P C -0.486 176.793 177.300 -0.036 0.000 1.216 113 P CA -0.047 63.029 63.100 -0.040 0.000 0.776 113 P CB 0.765 32.286 31.700 -0.298 0.000 0.881 114 S N 1.091 116.809 115.700 0.031 0.000 2.499 114 S HA 0.363 5.631 4.470 1.329 0.000 0.279 114 S C 0.088 174.541 174.600 -0.245 0.000 1.219 114 S CA -0.569 57.553 58.200 -0.128 0.000 1.062 114 S CB 0.546 63.735 63.200 -0.020 0.000 0.978 114 S HN 0.188 nan 8.310 nan 0.000 0.489 115 V N 4.263 123.880 119.914 -0.495 0.000 2.513 115 V HA 0.617 5.535 4.120 1.329 0.000 0.299 115 V C -0.950 174.740 176.094 -0.672 0.000 1.035 115 V CA -0.591 61.481 62.300 -0.381 0.000 0.889 115 V CB 0.758 32.437 31.823 -0.241 0.000 0.988 115 V HN 0.786 nan 8.190 nan 0.000 0.440 116 F N 4.225 124.135 119.950 -0.067 0.000 2.569 116 F HA 0.664 5.985 4.527 1.323 0.000 0.312 116 F C -0.331 175.319 175.800 -0.251 0.000 1.109 116 F CA -0.491 57.396 58.000 -0.188 0.000 0.919 116 F CB 1.935 40.819 39.000 -0.193 0.000 1.211 116 F HN 0.323 nan 8.300 nan 0.000 0.446 117 I N 2.711 123.167 120.570 -0.189 0.000 2.569 117 I HA 0.608 5.576 4.170 1.329 0.000 0.296 117 I C -1.703 174.197 176.117 -0.361 0.000 1.028 117 I CA -0.787 60.468 61.300 -0.075 0.000 1.082 117 I CB 1.598 39.719 38.000 0.201 0.000 1.264 117 I HN 0.472 nan 8.210 nan 0.000 0.429 118 F N 7.102 127.168 119.950 0.194 0.000 2.496 118 F HA 0.499 5.822 4.527 1.327 0.000 0.341 118 F C -2.236 173.508 175.800 -0.094 0.000 1.134 118 F CA -2.185 55.825 58.000 0.017 0.000 0.968 118 F CB 1.108 40.129 39.000 0.034 0.000 1.205 118 F HN 0.240 nan 8.300 nan 0.000 0.436 119 P HA 0.083 nan 4.420 nan 0.000 0.269 119 P C -2.423 174.768 177.300 -0.182 0.000 1.217 119 P CA -0.901 61.889 63.100 -0.517 0.000 0.783 119 P CB -0.184 30.971 31.700 -0.908 0.000 0.898 120 P HA -0.012 nan 4.420 nan 0.000 0.269 120 P C -0.193 177.010 177.300 -0.162 0.000 1.209 120 P CA 0.164 63.126 63.100 -0.231 0.000 0.776 120 P CB 0.210 31.648 31.700 -0.436 0.000 0.876 121 S N 1.050 116.679 115.700 -0.120 0.000 2.579 121 S HA 0.045 5.313 4.470 1.329 0.000 0.275 121 S C 0.874 175.428 174.600 -0.077 0.000 1.345 121 S CA -0.343 57.807 58.200 -0.084 0.000 1.031 121 S CB 0.260 63.417 63.200 -0.072 0.000 0.892 121 S HN 0.361 nan 8.310 nan 0.000 0.529 122 D N 0.979 121.350 120.400 -0.047 0.000 2.144 122 D HA -0.119 5.319 4.640 1.329 0.000 0.199 122 D C 1.709 177.990 176.300 -0.032 0.000 0.984 122 D CA 1.296 55.278 54.000 -0.029 0.000 0.834 122 D CB -0.263 40.531 40.800 -0.011 0.000 0.955 122 D HN 0.839 nan 8.370 nan 0.000 0.465 123 E N 0.599 120.777 120.200 -0.037 0.000 2.031 123 E HA -0.222 4.926 4.350 1.329 0.000 0.193 123 E C 2.029 178.603 176.600 -0.044 0.000 0.994 123 E CA 0.916 57.295 56.400 -0.036 0.000 0.800 123 E CB 0.032 29.711 29.700 -0.036 0.000 0.752 123 E HN 0.261 nan 8.360 nan 0.000 0.447 124 Q N 0.389 120.153 119.800 -0.060 0.000 2.096 124 Q HA -0.187 4.951 4.340 1.329 0.000 0.204 124 Q C 2.470 178.428 176.000 -0.071 0.000 0.982 124 Q CA 1.209 56.970 55.803 -0.070 0.000 0.850 124 Q CB -0.106 28.577 28.738 -0.093 0.000 0.901 124 Q HN 0.347 nan 8.270 nan 0.000 0.422 125 L N 0.627 121.803 121.223 -0.080 0.000 2.081 125 L HA -0.246 4.892 4.340 1.329 0.000 0.212 125 L C 2.546 179.400 176.870 -0.026 0.000 1.080 125 L CA 1.316 56.117 54.840 -0.065 0.000 0.754 125 L CB -0.372 41.658 42.059 -0.049 0.000 0.893 125 L HN 0.194 nan 8.230 nan 0.000 0.433 126 K N -0.198 120.189 120.400 -0.021 0.000 2.103 126 K HA -0.149 4.969 4.320 1.329 0.000 0.207 126 K C 2.060 178.653 176.600 -0.012 0.000 1.048 126 K CA 1.782 58.063 56.287 -0.010 0.000 0.930 126 K CB -0.233 32.261 32.500 -0.011 0.000 0.716 126 K HN 0.429 nan 8.250 nan 0.000 0.444 127 S N -0.957 114.730 115.700 -0.021 0.000 2.593 127 S HA 0.143 5.411 4.470 1.329 0.000 0.217 127 S C 1.225 175.814 174.600 -0.018 0.000 0.966 127 S CA 0.460 58.648 58.200 -0.020 0.000 0.914 127 S CB 0.494 63.679 63.200 -0.025 0.000 0.776 127 S HN 0.434 nan 8.310 nan 0.000 0.523 128 G N -0.277 108.512 108.800 -0.018 0.000 2.179 128 G HA2 -0.150 4.608 3.960 1.329 0.000 0.220 128 G HA3 -0.150 4.608 3.960 1.329 0.000 0.220 128 G C 0.053 174.943 174.900 -0.017 0.000 0.990 128 G CA -0.026 45.069 45.100 -0.009 0.000 0.646 128 G HN 0.646 nan 8.290 nan 0.000 0.517 129 T N 0.242 114.771 114.554 -0.042 0.000 2.900 129 T HA 0.765 5.913 4.350 1.329 0.000 0.295 129 T C -0.296 174.327 174.700 -0.128 0.000 1.044 129 T CA 0.339 62.401 62.100 -0.063 0.000 0.995 129 T CB 2.046 70.880 68.868 -0.056 0.000 1.072 129 T HN 1.456 nan 8.240 nan 0.000 0.473 130 A N 1.998 124.715 122.820 -0.172 0.000 2.310 130 A HA 0.696 5.814 4.320 1.329 0.000 0.304 130 A C -0.135 177.293 177.584 -0.260 0.000 1.231 130 A CA -0.671 51.161 52.037 -0.341 0.000 0.799 130 A CB 0.714 19.326 19.000 -0.647 0.000 1.162 130 A HN 0.647 nan 8.150 nan 0.000 0.486 131 S N 1.338 116.905 115.700 -0.221 0.000 2.429 131 S HA 0.516 5.783 4.470 1.329 0.000 0.302 131 S C -0.149 174.366 174.600 -0.141 0.000 1.115 131 S CA -0.445 57.660 58.200 -0.157 0.000 1.095 131 S CB 1.148 64.287 63.200 -0.101 0.000 0.987 131 S HN 0.570 nan 8.310 nan 0.000 0.474 132 V N 4.215 124.047 119.914 -0.137 0.000 2.417 132 V HA 0.477 5.394 4.120 1.329 0.000 0.291 132 V C -0.268 175.919 176.094 0.154 0.000 1.024 132 V CA -0.705 61.599 62.300 0.006 0.000 0.861 132 V CB 1.507 33.318 31.823 -0.021 0.000 0.985 132 V HN 0.634 nan 8.190 nan 0.000 0.436 133 V N 3.992 124.144 119.914 0.397 0.000 2.448 133 V HA 0.394 5.312 4.120 1.329 0.000 0.295 133 V C -0.157 176.340 176.094 0.671 0.000 1.025 133 V CA -0.460 62.139 62.300 0.497 0.000 0.859 133 V CB 1.719 33.745 31.823 0.338 0.000 0.988 133 V HN 1.022 nan 8.190 nan 0.000 0.431 134 c N 7.171 126.150 118.600 0.632 0.000 2.322 134 c HA 0.796 6.164 4.570 1.329 0.000 0.324 134 c C -0.468 173.813 174.090 0.318 0.000 1.284 134 c CA -0.615 55.926 56.329 0.353 0.000 1.606 134 c CB 0.443 42.939 42.510 -0.023 0.000 2.251 134 c HN 0.846 nan 8.230 nan 0.000 0.502 135 L N 6.799 128.230 121.223 0.346 0.000 2.307 135 L HA 0.762 5.899 4.340 1.329 0.000 0.284 135 L C -1.216 175.852 176.870 0.330 0.000 1.023 135 L CA -0.113 54.949 54.840 0.370 0.000 0.810 135 L CB 1.314 43.659 42.059 0.476 0.000 1.231 135 L HN 0.593 nan 8.230 nan 0.000 0.423 136 L N 5.800 127.193 121.223 0.284 0.000 2.294 136 L HA 0.500 5.637 4.340 1.329 0.000 0.283 136 L C -0.104 177.040 176.870 0.457 0.000 1.015 136 L CA 0.119 55.108 54.840 0.247 0.000 0.831 136 L CB 1.019 43.095 42.059 0.029 0.000 1.217 136 L HN 0.662 nan 8.230 nan 0.000 0.420 137 N N 2.961 121.924 118.700 0.437 0.000 2.372 137 N HA 0.248 5.785 4.740 1.329 0.000 0.291 137 N C -0.657 175.046 175.510 0.321 0.000 1.024 137 N CA -0.482 52.796 53.050 0.381 0.000 0.873 137 N CB 0.843 39.568 38.487 0.396 0.000 1.206 137 N HN 0.528 nan 8.380 nan 0.000 0.486 138 N N 1.870 120.661 118.700 0.152 0.000 2.708 138 N HA -0.206 5.331 4.740 1.329 0.000 0.255 138 N C -1.330 174.245 175.510 0.109 0.000 1.046 138 N CA 0.914 53.993 53.050 0.049 0.000 0.715 138 N CB -1.592 36.938 38.487 0.070 0.000 0.895 138 N HN 0.472 nan 8.380 nan 0.000 0.545 139 F N -1.640 118.357 119.950 0.078 0.000 2.575 139 F HA 0.838 6.134 4.527 1.280 0.000 0.330 139 F C -0.371 175.584 175.800 0.258 0.000 1.056 139 F CA -1.374 56.645 58.000 0.032 0.000 0.964 139 F CB 1.483 40.329 39.000 -0.256 0.000 1.258 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 2.355 122.892 120.300 0.395 0.000 2.436 140 Y HA 0.495 5.166 4.550 0.201 0.000 0.327 140 Y C -3.005 173.200 175.900 0.508 0.000 1.138 140 Y CA -2.227 56.124 58.100 0.417 0.000 1.042 140 Y CB 2.310 40.907 38.460 0.228 0.000 1.302 140 Y HN 0.532 nan 8.280 nan 0.000 0.439 141 P HA 0.238 nan 4.420 nan 0.000 0.289 141 P C 0.027 177.332 177.300 0.008 0.000 1.299 141 P CA -0.133 62.564 63.100 -0.672 0.000 0.766 141 P CB 1.230 32.586 31.700 -0.575 0.000 1.226 142 R N -0.631 119.708 120.500 -0.267 0.000 2.148 142 R HA -0.051 5.086 4.340 1.329 0.000 0.223 142 R C 0.126 176.497 176.300 0.119 0.000 1.088 142 R CA 0.752 56.699 56.100 -0.255 0.000 0.985 142 R CB -0.234 29.538 30.300 -0.879 0.000 0.880 142 R HN 0.445 nan 8.270 nan 0.000 0.451 143 E N 0.348 120.557 120.200 0.015 0.000 2.417 143 E HA 0.214 5.361 4.350 1.329 0.000 0.261 143 E C -1.002 175.630 176.600 0.054 0.000 1.000 143 E CA 0.611 57.014 56.400 0.005 0.000 0.919 143 E CB 1.363 31.022 29.700 -0.068 0.000 0.955 143 E HN 0.377 nan 8.360 nan 0.000 0.455 144 A N 3.340 126.169 122.820 0.015 0.000 2.605 144 A HA 0.598 5.716 4.320 1.329 0.000 0.294 144 A C -1.288 176.261 177.584 -0.060 0.000 1.062 144 A CA -0.878 51.131 52.037 -0.047 0.000 0.682 144 A CB 1.531 20.374 19.000 -0.261 0.000 1.278 144 A HN 0.398 nan 8.150 nan 0.000 0.410 145 K N 1.522 121.874 120.400 -0.080 0.000 2.426 145 K HA 0.687 5.804 4.320 1.329 0.000 0.254 145 K C -1.843 174.699 176.600 -0.096 0.000 0.936 145 K CA -0.412 55.836 56.287 -0.065 0.000 0.801 145 K CB 1.976 34.444 32.500 -0.053 0.000 1.139 145 K HN 0.522 nan 8.250 nan 0.000 0.424 146 V N 4.224 124.085 119.914 -0.088 0.000 2.495 146 V HA 0.361 5.278 4.120 1.329 0.000 0.298 146 V C -0.738 175.277 176.094 -0.131 0.000 1.031 146 V CA -0.723 61.485 62.300 -0.153 0.000 0.871 146 V CB 1.771 33.493 31.823 -0.168 0.000 0.988 146 V HN 0.797 nan 8.190 nan 0.000 0.432 147 Q N 2.880 122.566 119.800 -0.189 0.000 2.340 147 Q HA 0.423 5.560 4.340 1.329 0.000 0.268 147 Q C -1.643 174.240 176.000 -0.194 0.000 1.031 147 Q CA -0.517 55.222 55.803 -0.108 0.000 0.804 147 Q CB 2.859 31.563 28.738 -0.057 0.000 1.286 147 Q HN 0.710 nan 8.270 nan 0.000 0.448 148 W N 2.322 123.625 121.300 0.006 0.000 2.417 148 W HA 0.388 5.848 4.660 1.334 0.000 0.317 148 W C 0.026 176.525 176.519 -0.033 0.000 1.121 148 W CA -0.372 56.978 57.345 0.009 0.000 1.208 148 W CB 1.137 30.622 29.460 0.042 0.000 1.253 148 W HN 0.166 nan 8.180 nan 0.000 0.533 149 K N 2.718 123.231 120.400 0.188 0.000 2.443 149 K HA 0.587 5.704 4.320 1.329 0.000 0.252 149 K C -1.443 175.121 176.600 -0.062 0.000 0.933 149 K CA -1.057 55.247 56.287 0.028 0.000 0.792 149 K CB 2.508 34.988 32.500 -0.033 0.000 1.185 149 K HN 0.140 nan 8.250 nan 0.000 0.425 150 V N 2.931 122.727 119.914 -0.195 0.000 2.376 150 V HA 0.095 5.013 4.120 1.329 0.000 0.287 150 V C -0.307 175.532 176.094 -0.426 0.000 1.015 150 V CA -0.693 61.331 62.300 -0.461 0.000 0.834 150 V CB 1.203 32.700 31.823 -0.544 0.000 1.001 150 V HN 0.847 nan 8.190 nan 0.000 0.428 151 D N 4.199 124.376 120.400 -0.372 0.000 2.701 151 D HA -0.254 5.183 4.640 1.329 0.000 0.235 151 D C 1.130 177.332 176.300 -0.164 0.000 1.155 151 D CA 1.407 55.274 54.000 -0.222 0.000 0.649 151 D CB -0.881 39.821 40.800 -0.163 0.000 1.050 151 D HN 0.982 nan 8.370 nan 0.000 0.425 152 N N -2.430 116.181 118.700 -0.148 0.000 2.863 152 N HA -0.287 5.250 4.740 1.329 0.000 0.245 152 N C -0.094 175.359 175.510 -0.095 0.000 1.001 152 N CA 0.933 53.922 53.050 -0.102 0.000 0.901 152 N CB -0.603 37.838 38.487 -0.076 0.000 1.124 152 N HN 0.449 nan 8.380 nan 0.000 0.582 153 A N 1.229 123.970 122.820 -0.131 0.000 2.269 153 A HA 0.481 5.599 4.320 1.329 0.000 0.302 153 A C 0.227 177.763 177.584 -0.079 0.000 1.266 153 A CA -0.367 51.603 52.037 -0.111 0.000 0.894 153 A CB 0.750 19.656 19.000 -0.157 0.000 1.147 153 A HN 0.322 nan 8.150 nan 0.000 0.537 154 L N 2.736 123.935 121.223 -0.040 0.000 2.499 154 L HA 0.145 5.282 4.340 1.329 0.000 0.273 154 L C 0.171 177.049 176.870 0.013 0.000 1.195 154 L CA 0.702 55.541 54.840 -0.002 0.000 0.882 154 L CB 0.340 42.399 42.059 0.001 0.000 1.133 154 L HN 0.672 nan 8.230 nan 0.000 0.483 155 Q N 3.335 123.172 119.800 0.062 0.000 2.259 155 Q HA 0.440 5.578 4.340 1.329 0.000 0.246 155 Q C -0.663 175.382 176.000 0.076 0.000 0.920 155 Q CA -0.187 55.656 55.803 0.067 0.000 0.895 155 Q CB 1.664 30.468 28.738 0.109 0.000 1.220 155 Q HN 0.724 nan 8.270 nan 0.000 0.439 156 S N -0.876 114.853 115.700 0.048 0.000 2.548 156 S HA 0.589 5.856 4.470 1.329 0.000 0.276 156 S C 0.309 174.931 174.600 0.036 0.000 1.129 156 S CA 0.405 58.634 58.200 0.048 0.000 0.931 156 S CB 1.095 64.315 63.200 0.034 0.000 1.068 156 S HN 0.850 nan 8.310 nan 0.000 0.480 157 G N 3.594 112.418 108.800 0.040 0.000 2.199 157 G HA2 -0.249 4.508 3.960 1.329 0.000 0.254 157 G HA3 -0.249 4.508 3.960 1.329 0.000 0.254 157 G C 0.156 175.067 174.900 0.018 0.000 0.982 157 G CA 0.603 45.720 45.100 0.028 0.000 0.632 157 G HN 1.121 nan 8.290 nan 0.000 0.529 158 N N 0.100 118.806 118.700 0.010 0.000 2.238 158 N HA 0.366 5.904 4.740 1.329 0.000 0.235 158 N C 0.249 175.727 175.510 -0.054 0.000 1.209 158 N CA 0.658 53.695 53.050 -0.021 0.000 0.879 158 N CB 0.297 38.764 38.487 -0.032 0.000 1.136 158 N HN 0.916 nan 8.380 nan 0.000 0.517 159 S N -0.959 114.739 115.700 -0.004 0.000 2.570 159 S HA 0.612 5.880 4.470 1.329 0.000 0.286 159 S C -0.900 173.744 174.600 0.073 0.000 1.099 159 S CA -0.759 57.450 58.200 0.014 0.000 0.913 159 S CB 2.392 65.655 63.200 0.104 0.000 1.085 159 S HN 0.122 nan 8.310 nan 0.000 0.480 160 Q N 0.436 120.290 119.800 0.091 0.000 2.372 160 Q HA 0.460 5.598 4.340 1.329 0.000 0.273 160 Q C -1.270 174.808 176.000 0.130 0.000 1.078 160 Q CA -0.587 55.271 55.803 0.093 0.000 0.806 160 Q CB 2.735 31.508 28.738 0.058 0.000 1.332 160 Q HN 0.742 nan 8.270 nan 0.000 0.435 161 E N 0.682 120.954 120.200 0.120 0.000 2.202 161 E HA 0.550 5.697 4.350 1.329 0.000 0.272 161 E C -1.152 175.512 176.600 0.106 0.000 0.951 161 E CA -0.461 56.017 56.400 0.130 0.000 0.813 161 E CB 2.212 31.986 29.700 0.124 0.000 1.151 161 E HN 0.270 nan 8.360 nan 0.000 0.398 162 S N 1.431 117.201 115.700 0.117 0.000 2.541 162 S HA 0.499 5.767 4.470 1.329 0.000 0.280 162 S C -1.584 173.090 174.600 0.123 0.000 1.112 162 S CA -0.653 57.608 58.200 0.101 0.000 0.925 162 S CB 1.693 64.944 63.200 0.084 0.000 1.067 162 S HN 0.247 nan 8.310 nan 0.000 0.479 163 V N 4.374 124.356 119.914 0.113 0.000 2.735 163 V HA 0.755 5.672 4.120 1.329 0.000 0.310 163 V C 0.203 176.368 176.094 0.118 0.000 1.061 163 V CA -0.318 62.064 62.300 0.136 0.000 0.913 163 V CB 2.056 33.958 31.823 0.132 0.000 1.005 163 V HN 1.109 nan 8.190 nan 0.000 0.428 164 T N 2.819 117.446 114.554 0.122 0.000 2.828 164 T HA 0.483 5.630 4.350 1.329 0.000 0.290 164 T C 0.096 174.885 174.700 0.149 0.000 1.019 164 T CA -0.503 61.652 62.100 0.093 0.000 1.031 164 T CB 0.845 69.735 68.868 0.037 0.000 1.001 164 T HN 0.761 nan 8.240 nan 0.000 0.531 165 E N 0.501 120.756 120.200 0.091 0.000 2.392 165 E HA 0.087 5.235 4.350 1.329 0.000 0.256 165 E C 0.191 176.780 176.600 -0.017 0.000 1.145 165 E CA -0.523 55.941 56.400 0.107 0.000 0.929 165 E CB 0.502 30.238 29.700 0.060 0.000 0.998 165 E HN 0.661 nan 8.360 nan 0.000 0.442 166 Q N 1.845 121.599 119.800 -0.075 0.000 2.286 166 Q HA -0.109 5.029 4.340 1.329 0.000 0.290 166 Q C -0.395 175.415 176.000 -0.316 0.000 1.049 166 Q CA 0.038 55.554 55.803 -0.477 0.000 0.923 166 Q CB 0.553 29.065 28.738 -0.377 0.000 1.183 166 Q HN 0.379 nan 8.270 nan 0.000 0.383 167 D N 1.778 121.960 120.400 -0.364 0.000 2.425 167 D HA -0.052 5.386 4.640 1.329 0.000 0.247 167 D C 0.589 176.768 176.300 -0.202 0.000 1.147 167 D CA 0.368 54.229 54.000 -0.232 0.000 0.879 167 D CB 1.018 41.691 40.800 -0.212 0.000 1.179 167 D HN 0.724 nan 8.370 nan 0.000 0.456 168 S N 3.259 118.858 115.700 -0.169 0.000 2.515 168 S HA -0.053 5.214 4.470 1.329 0.000 0.231 168 S C 1.314 175.825 174.600 -0.148 0.000 0.987 168 S CA 0.569 58.661 58.200 -0.180 0.000 0.936 168 S CB 0.283 63.367 63.200 -0.194 0.000 0.766 168 S HN 0.493 nan 8.310 nan 0.000 0.528 169 K N 0.692 121.018 120.400 -0.124 0.000 2.329 169 K HA 0.088 5.206 4.320 1.329 0.000 0.198 169 K C 0.609 177.154 176.600 -0.091 0.000 1.085 169 K CA 1.032 57.262 56.287 -0.094 0.000 0.961 169 K CB 0.232 32.685 32.500 -0.077 0.000 0.971 169 K HN 0.529 nan 8.250 nan 0.000 0.502 170 D N -1.308 119.026 120.400 -0.110 0.000 2.500 170 D HA 0.073 5.511 4.640 1.329 0.000 0.217 170 D C -0.125 176.081 176.300 -0.156 0.000 1.159 170 D CA -0.077 53.857 54.000 -0.110 0.000 0.828 170 D CB 0.632 41.383 40.800 -0.082 0.000 1.039 170 D HN -0.151 nan 8.370 nan 0.000 0.512 171 S N -0.638 114.945 115.700 -0.194 0.000 3.445 171 S HA -0.204 5.064 4.470 1.329 0.000 0.319 171 S C 0.668 175.092 174.600 -0.294 0.000 1.209 171 S CA 1.188 59.234 58.200 -0.256 0.000 0.934 171 S CB -2.610 60.441 63.200 -0.248 0.000 0.999 171 S HN 0.860 nan 8.310 nan 0.000 0.582 172 T N -1.422 112.962 114.554 -0.283 0.000 2.897 172 T HA 0.727 5.874 4.350 1.329 0.000 0.278 172 T C -0.229 174.107 174.700 -0.606 0.000 0.981 172 T CA -0.586 61.351 62.100 -0.271 0.000 0.973 172 T CB 0.900 69.690 68.868 -0.130 0.000 1.092 172 T HN 0.178 nan 8.240 nan 0.000 0.543 173 Y N -0.788 119.283 120.300 -0.382 0.000 2.549 173 Y HA 0.656 5.970 4.550 1.273 0.000 0.339 173 Y C 0.520 175.976 175.900 -0.740 0.000 1.053 173 Y CA -0.867 56.910 58.100 -0.539 0.000 1.105 173 Y CB 2.547 40.618 38.460 -0.648 0.000 1.258 173 Y HN 0.766 nan 8.280 nan 0.000 0.478 174 S N 1.672 117.245 115.700 -0.211 0.000 2.599 174 S HA 0.749 6.016 4.470 1.329 0.000 0.287 174 S C -1.731 173.003 174.600 0.223 0.000 1.105 174 S CA -0.821 57.388 58.200 0.016 0.000 0.899 174 S CB 2.013 65.257 63.200 0.073 0.000 1.100 174 S HN 0.575 nan 8.310 nan 0.000 0.482 175 L N 1.990 123.460 121.223 0.412 0.000 2.455 175 L HA 0.722 5.859 4.340 1.329 0.000 0.264 175 L C -0.894 176.132 176.870 0.260 0.000 0.968 175 L CA -0.311 54.731 54.840 0.337 0.000 0.827 175 L CB 2.001 44.312 42.059 0.420 0.000 1.317 175 L HN 0.803 nan 8.230 nan 0.000 0.407 176 S N 2.074 117.898 115.700 0.207 0.000 2.472 176 S HA 0.704 5.971 4.470 1.329 0.000 0.303 176 S C -0.610 174.121 174.600 0.218 0.000 1.099 176 S CA -0.600 57.726 58.200 0.209 0.000 1.077 176 S CB 1.792 65.094 63.200 0.170 0.000 1.031 176 S HN 0.621 nan 8.310 nan 0.000 0.487 177 S N 1.626 117.494 115.700 0.281 0.000 2.502 177 S HA 0.679 5.946 4.470 1.329 0.000 0.304 177 S C -0.942 173.956 174.600 0.497 0.000 1.097 177 S CA -0.460 57.964 58.200 0.374 0.000 1.045 177 S CB 1.035 64.476 63.200 0.402 0.000 1.019 177 S HN 0.816 nan 8.310 nan 0.000 0.481 178 T N 5.079 119.827 114.554 0.323 0.000 2.809 178 T HA 0.435 5.582 4.350 1.329 0.000 0.284 178 T C -0.891 173.768 174.700 -0.068 0.000 0.992 178 T CA -0.396 61.797 62.100 0.155 0.000 0.957 178 T CB 1.025 69.944 68.868 0.085 0.000 0.942 178 T HN 0.536 nan 8.240 nan 0.000 0.439 179 L N 4.003 124.979 121.223 -0.410 0.000 2.264 179 L HA 0.596 5.734 4.340 1.329 0.000 0.289 179 L C -0.272 176.400 176.870 -0.329 0.000 1.044 179 L CA 0.253 54.704 54.840 -0.649 0.000 0.807 179 L CB 1.057 42.265 42.059 -1.418 0.000 1.192 179 L HN 0.573 nan 8.230 nan 0.000 0.425 180 T N 6.603 121.038 114.554 -0.199 0.000 2.786 180 T HA 0.642 5.789 4.350 1.329 0.000 0.283 180 T C -0.462 174.195 174.700 -0.072 0.000 0.992 180 T CA -0.298 61.731 62.100 -0.119 0.000 0.954 180 T CB 0.732 69.554 68.868 -0.077 0.000 0.934 180 T HN 0.426 nan 8.240 nan 0.000 0.440 181 L N 2.232 123.426 121.223 -0.049 0.000 2.354 181 L HA 0.603 5.741 4.340 1.329 0.000 0.264 181 L C 0.677 177.560 176.870 0.021 0.000 1.008 181 L CA -1.168 53.686 54.840 0.024 0.000 0.819 181 L CB 2.228 44.361 42.059 0.124 0.000 1.339 181 L HN 0.695 nan 8.230 nan 0.000 0.420 182 S N 0.375 116.104 115.700 0.048 0.000 2.579 182 S HA 0.069 5.336 4.470 1.329 0.000 0.275 182 S C 0.935 175.585 174.600 0.082 0.000 1.345 182 S CA -0.340 57.886 58.200 0.044 0.000 1.031 182 S CB 1.097 64.324 63.200 0.044 0.000 0.892 182 S HN 0.791 nan 8.310 nan 0.000 0.529 183 K N 1.581 122.018 120.400 0.061 0.000 2.074 183 K HA -0.204 4.913 4.320 1.329 0.000 0.209 183 K C 2.180 178.864 176.600 0.140 0.000 1.048 183 K CA 1.568 57.917 56.287 0.103 0.000 0.926 183 K CB -0.973 31.561 32.500 0.058 0.000 0.713 183 K HN 0.811 nan 8.250 nan 0.000 0.444 184 A N 1.713 124.586 122.820 0.088 0.000 1.883 184 A HA -0.215 4.902 4.320 1.329 0.000 0.217 184 A C 1.743 179.374 177.584 0.079 0.000 1.186 184 A CA 2.160 54.237 52.037 0.067 0.000 0.624 184 A CB -0.663 18.363 19.000 0.042 0.000 0.822 184 A HN 0.431 nan 8.150 nan 0.000 0.444 185 D N -1.928 118.539 120.400 0.112 0.000 2.117 185 D HA -0.134 5.303 4.640 1.329 0.000 0.198 185 D C 1.694 178.135 176.300 0.236 0.000 0.982 185 D CA 1.462 55.552 54.000 0.150 0.000 0.828 185 D CB -0.489 40.406 40.800 0.158 0.000 0.967 185 D HN 0.582 nan 8.370 nan 0.000 0.464 186 Y N 1.818 122.199 120.300 0.136 0.000 2.165 186 Y HA -0.167 5.180 4.550 1.329 0.000 0.286 186 Y C 1.725 177.739 175.900 0.189 0.000 1.155 186 Y CA 1.601 59.813 58.100 0.186 0.000 1.164 186 Y CB -0.061 38.427 38.460 0.045 0.000 0.978 186 Y HN -0.006 nan 8.280 nan 0.000 0.513 187 E N -0.297 119.931 120.200 0.045 0.000 2.511 187 E HA -0.091 5.056 4.350 1.329 0.000 0.196 187 E C 1.602 178.134 176.600 -0.114 0.000 1.066 187 E CA 0.228 56.591 56.400 -0.061 0.000 0.871 187 E CB 0.021 29.737 29.700 0.026 0.000 0.863 187 E HN 0.505 nan 8.360 nan 0.000 0.520 188 K N 0.143 120.439 120.400 -0.173 0.000 2.418 188 K HA 0.036 5.154 4.320 1.329 0.000 0.195 188 K C 0.346 176.520 176.600 -0.712 0.000 1.035 188 K CA 0.565 56.593 56.287 -0.431 0.000 1.003 188 K CB 0.321 32.505 32.500 -0.526 0.000 0.793 188 K HN 0.144 nan 8.250 nan 0.000 0.494 189 H N -0.880 118.163 119.070 -0.046 0.000 2.928 189 H HA 0.182 5.536 4.556 1.330 0.000 0.371 189 H C 0.320 175.605 175.328 -0.072 0.000 1.186 189 H CA -0.556 55.431 56.048 -0.102 0.000 1.134 189 H CB 2.276 31.911 29.762 -0.211 0.000 1.824 189 H HN -0.200 nan 8.280 nan 0.000 0.554 190 K N 0.779 121.190 120.400 0.018 0.000 2.216 190 K HA 0.184 5.301 4.320 1.329 0.000 0.207 190 K C -0.178 176.422 176.600 0.000 0.000 1.041 190 K CA 0.392 56.694 56.287 0.025 0.000 0.966 190 K CB 0.588 33.093 32.500 0.007 0.000 0.955 190 K HN 0.193 nan 8.250 nan 0.000 0.468 191 V N 2.818 122.639 119.914 -0.155 0.000 2.406 191 V HA 0.222 5.139 4.120 1.329 0.000 0.272 191 V C -1.114 174.716 176.094 -0.439 0.000 1.043 191 V CA -0.517 61.664 62.300 -0.198 0.000 0.915 191 V CB 0.541 32.280 31.823 -0.140 0.000 0.988 191 V HN 0.149 nan 8.190 nan 0.000 0.466 192 Y N 3.063 123.104 120.300 -0.431 0.000 2.328 192 Y HA 0.720 6.067 4.550 1.328 0.000 0.337 192 Y C 0.348 176.105 175.900 -0.238 0.000 0.966 192 Y CA -0.448 57.428 58.100 -0.373 0.000 1.136 192 Y CB 1.947 39.989 38.460 -0.697 0.000 1.170 192 Y HN 0.712 nan 8.280 nan 0.000 0.470 193 A N 2.259 125.119 122.820 0.067 0.000 2.393 193 A HA 0.617 5.735 4.320 1.329 0.000 0.306 193 A C -1.397 176.144 177.584 -0.072 0.000 1.050 193 A CA -0.712 51.325 52.037 -0.000 0.000 0.724 193 A CB 0.900 19.864 19.000 -0.060 0.000 1.248 193 A HN 0.843 nan 8.150 nan 0.000 0.424 194 c N 2.571 121.009 118.600 -0.271 0.000 2.264 194 c HA 0.684 6.052 4.570 1.329 0.000 0.324 194 c C -0.107 173.769 174.090 -0.356 0.000 1.267 194 c CA -0.334 55.623 56.329 -0.620 0.000 1.618 194 c CB -0.341 41.724 42.510 -0.741 0.000 2.278 194 c HN 0.884 nan 8.230 nan 0.000 0.499 195 E N 4.783 124.791 120.200 -0.319 0.000 2.158 195 E HA 0.603 5.750 4.350 1.329 0.000 0.271 195 E C -1.445 175.036 176.600 -0.198 0.000 0.911 195 E CA -0.352 55.927 56.400 -0.202 0.000 0.767 195 E CB 1.596 31.211 29.700 -0.142 0.000 1.120 195 E HN 0.626 nan 8.360 nan 0.000 0.405 196 V N 3.922 123.735 119.914 -0.167 0.000 2.495 196 V HA 0.362 5.280 4.120 1.329 0.000 0.298 196 V C -0.260 175.766 176.094 -0.112 0.000 1.031 196 V CA -0.590 61.614 62.300 -0.160 0.000 0.871 196 V CB 1.990 33.705 31.823 -0.180 0.000 0.988 196 V HN 0.732 nan 8.190 nan 0.000 0.432 197 T N 4.038 118.534 114.554 -0.096 0.000 2.807 197 T HA 0.678 5.826 4.350 1.329 0.000 0.279 197 T C -1.042 173.643 174.700 -0.024 0.000 0.993 197 T CA -0.420 61.644 62.100 -0.060 0.000 0.970 197 T CB 1.025 69.855 68.868 -0.063 0.000 0.950 197 T HN 0.887 nan 8.240 nan 0.000 0.441 198 H N 0.550 119.549 119.070 -0.119 0.000 3.079 198 H HA 0.277 5.582 4.556 1.247 0.000 0.356 198 H C 0.777 176.069 175.328 -0.058 0.000 1.221 198 H CA -0.580 55.397 56.048 -0.118 0.000 1.185 198 H CB 1.692 31.346 29.762 -0.178 0.000 1.882 198 H HN 0.544 nan 8.280 nan 0.000 0.543 199 Q N 2.362 121.775 119.800 -0.645 0.000 2.152 199 Q HA -0.097 5.041 4.340 1.329 0.000 0.206 199 Q C 1.314 177.279 176.000 -0.057 0.000 0.985 199 Q CA 2.063 57.684 55.803 -0.303 0.000 0.863 199 Q CB -0.360 28.181 28.738 -0.329 0.000 0.904 199 Q HN 0.877 nan 8.270 nan 0.000 0.422 200 G N 0.314 109.219 108.800 0.176 0.000 2.744 200 G HA2 0.078 4.835 3.960 1.329 0.000 0.211 200 G HA3 0.078 4.835 3.960 1.329 0.000 0.211 200 G C 0.289 175.278 174.900 0.149 0.000 1.143 200 G CA -0.132 45.116 45.100 0.246 0.000 0.788 200 G HN 0.201 nan 8.290 nan 0.000 0.534 201 L N 0.816 122.109 121.223 0.117 0.000 2.272 201 L HA 0.276 5.414 4.340 1.329 0.000 0.289 201 L C 1.328 178.208 176.870 0.017 0.000 1.032 201 L CA -0.633 54.235 54.840 0.048 0.000 0.810 201 L CB 1.956 44.031 42.059 0.027 0.000 1.205 201 L HN -0.026 nan 8.230 nan 0.000 0.422 202 S N 0.889 116.594 115.700 0.009 0.000 2.368 202 S HA -0.085 5.183 4.470 1.329 0.000 0.225 202 S C 0.757 175.350 174.600 -0.011 0.000 1.030 202 S CA 1.289 59.488 58.200 -0.001 0.000 0.999 202 S CB 0.022 63.222 63.200 -0.000 0.000 0.844 202 S HN 0.827 nan 8.310 nan 0.000 0.459 203 S N 0.330 116.020 115.700 -0.016 0.000 2.632 203 S HA 0.671 5.938 4.470 1.329 0.000 0.289 203 S C -3.374 171.207 174.600 -0.032 0.000 1.115 203 S CA -1.858 56.328 58.200 -0.024 0.000 0.889 203 S CB 1.272 64.457 63.200 -0.024 0.000 1.116 203 S HN -0.113 nan 8.310 nan 0.000 0.486 204 P HA 0.303 nan 4.420 nan 0.000 0.269 204 P C -1.100 176.162 177.300 -0.063 0.000 1.209 204 P CA -0.434 62.633 63.100 -0.054 0.000 0.776 204 P CB 0.402 32.066 31.700 -0.061 0.000 0.876 205 V N 3.338 123.205 119.914 -0.079 0.000 2.427 205 V HA 0.319 5.237 4.120 1.329 0.000 0.286 205 V C 0.276 176.304 176.094 -0.110 0.000 1.034 205 V CA -0.012 62.234 62.300 -0.091 0.000 0.893 205 V CB 1.573 33.334 31.823 -0.103 0.000 0.982 205 V HN 0.525 nan 8.190 nan 0.000 0.452 206 T N 5.685 120.180 114.554 -0.099 0.000 2.792 206 T HA 0.452 5.599 4.350 1.329 0.000 0.280 206 T C -0.419 174.225 174.700 -0.095 0.000 0.990 206 T CA -0.782 61.255 62.100 -0.105 0.000 0.960 206 T CB 0.961 69.777 68.868 -0.085 0.000 0.939 206 T HN 0.386 nan 8.240 nan 0.000 0.439 207 K N 2.727 123.065 120.400 -0.103 0.000 2.206 207 K HA 0.685 5.803 4.320 1.329 0.000 0.264 207 K C -0.115 176.481 176.600 -0.007 0.000 0.967 207 K CA -0.612 55.639 56.287 -0.061 0.000 0.844 207 K CB 1.756 34.207 32.500 -0.082 0.000 1.099 207 K HN 0.778 nan 8.250 nan 0.000 0.441 208 S N 1.536 117.261 115.700 0.041 0.000 2.627 208 S HA 0.853 6.120 4.470 1.329 0.000 0.283 208 S C -0.706 174.008 174.600 0.191 0.000 1.127 208 S CA -0.881 57.357 58.200 0.063 0.000 0.863 208 S CB 1.243 64.432 63.200 -0.018 0.000 1.121 208 S HN 0.466 nan 8.310 nan 0.000 0.479 209 F N -1.008 119.028 119.950 0.143 0.000 2.643 209 F HA 0.715 6.039 4.527 1.327 0.000 0.314 209 F C -1.220 174.685 175.800 0.174 0.000 1.096 209 F CA -1.156 56.924 58.000 0.133 0.000 0.953 209 F CB 0.932 40.011 39.000 0.132 0.000 1.345 209 F HN 0.463 nan 8.300 nan 0.000 0.468 210 N N 1.726 120.627 118.700 0.336 0.000 2.419 210 N HA 0.247 5.784 4.740 1.329 0.000 0.277 210 N C -0.791 174.973 175.510 0.422 0.000 1.006 210 N CA -0.633 52.562 53.050 0.242 0.000 0.923 210 N CB 1.899 40.477 38.487 0.151 0.000 1.140 210 N HN 0.722 nan 8.380 nan 0.000 0.488 211 R N 0.975 121.692 120.500 0.362 0.000 2.504 211 R HA 0.079 5.217 4.340 1.329 0.000 0.291 211 R C 1.000 177.421 176.300 0.203 0.000 0.974 211 R CA 1.422 57.714 56.100 0.320 0.000 1.077 211 R CB -0.213 30.106 30.300 0.033 0.000 0.926 211 R HN 0.853 nan 8.270 nan 0.000 0.407 212 G N 0.698 109.617 108.800 0.197 0.000 2.253 212 G HA2 -0.358 4.400 3.960 1.329 0.000 0.251 212 G HA3 -0.358 4.400 3.960 1.329 0.000 0.251 212 G C 0.074 175.035 174.900 0.102 0.000 0.998 212 G CA 0.476 45.650 45.100 0.123 0.000 0.621 212 G HN 0.905 nan 8.290 nan 0.000 0.524 213 E N 0.000 120.276 120.200 0.127 0.000 2.725 213 E HA 0.000 5.148 4.350 1.329 0.000 0.291 213 E CA 0.000 56.460 56.400 0.100 0.000 0.976 213 E CB 0.000 29.762 29.700 0.103 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440