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 3dkx_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEKARYFTFL LYPESIPSDW ELKLETLGVP MAISPLHDKD KSSIKGQKYK DATA SEQUENCE KAHYHVLYIA KNPVTADSVR KKIKLLLGEK SLAMVQVVLN VENMYLYLTH DATA SEQUENCE ESKDAIAKKK HVYDKADIKL INNFDIDRYV TLDVEEKTEL FNVVVSLIRA DATA SEQUENCE YTLQNIFDLY DFIDENGETY GLTINLVNEV IAGKTGFMKL LFDGAYQRSK DATA SEQUENCE RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.296 56.287 0.015 0.000 0.838 3 K CB 0.000 32.509 32.500 0.014 0.000 1.064 4 E N 3.380 123.597 120.200 0.028 0.000 2.376 4 E HA 0.055 4.406 4.350 0.002 0.000 0.266 4 E C -0.904 175.732 176.600 0.060 0.000 1.009 4 E CA 0.385 56.804 56.400 0.031 0.000 0.902 4 E CB 0.713 30.430 29.700 0.027 0.000 0.972 4 E HN 0.226 nan 8.360 nan 0.000 0.439 5 K N 1.822 122.251 120.400 0.048 0.000 2.281 5 K HA 0.814 5.135 4.320 0.002 0.000 0.242 5 K C -1.046 175.583 176.600 0.047 0.000 0.971 5 K CA -0.773 55.564 56.287 0.083 0.000 0.834 5 K CB 2.074 34.609 32.500 0.057 0.000 1.181 5 K HN 0.568 nan 8.250 nan 0.000 0.435 6 A N 0.791 123.672 122.820 0.101 0.000 2.438 6 A HA 0.436 4.757 4.320 0.002 0.000 0.301 6 A C -0.585 177.039 177.584 0.066 0.000 1.101 6 A CA -0.638 51.366 52.037 -0.055 0.000 0.621 6 A CB 1.090 19.904 19.000 -0.310 0.000 1.350 6 A HN 0.747 nan 8.150 nan 0.000 0.496 7 R N -1.572 118.853 120.500 -0.126 0.000 2.276 7 R HA 0.198 4.539 4.340 0.002 0.000 0.195 7 R C -0.720 175.754 176.300 0.290 0.000 0.908 7 R CA 0.416 56.563 56.100 0.078 0.000 1.083 7 R CB 0.230 30.491 30.300 -0.066 0.000 1.182 7 R HN 0.629 nan 8.270 nan 0.000 0.608 8 Y N 0.233 120.451 120.300 -0.136 0.000 2.327 8 Y HA 0.413 4.964 4.550 0.002 0.000 0.336 8 Y C -0.182 175.526 175.900 -0.319 0.000 1.035 8 Y CA -1.222 56.811 58.100 -0.113 0.000 1.165 8 Y CB 0.247 38.635 38.460 -0.121 0.000 1.181 8 Y HN -0.169 nan 8.280 nan 0.000 0.494 9 F N -0.014 120.141 119.950 0.340 0.000 2.650 9 F HA 0.686 5.215 4.527 0.003 0.000 0.320 9 F C 0.012 175.984 175.800 0.287 0.000 1.091 9 F CA -0.849 57.321 58.000 0.284 0.000 0.962 9 F CB 2.628 41.794 39.000 0.277 0.000 1.363 9 F HN 0.272 nan 8.300 nan 0.000 0.482 10 T N 1.498 116.354 114.554 0.503 0.000 2.942 10 T HA 0.715 5.066 4.350 0.002 0.000 0.327 10 T C -1.851 173.102 174.700 0.422 0.000 1.360 10 T CA -0.531 61.762 62.100 0.321 0.000 1.055 10 T CB 0.876 69.820 68.868 0.125 0.000 1.261 10 T HN 0.604 nan 8.240 nan 0.000 0.485 11 F N 1.691 121.693 119.950 0.088 0.000 2.817 11 F HA 0.810 5.339 4.527 0.002 0.000 0.317 11 F C -2.307 173.499 175.800 0.009 0.000 1.168 11 F CA -1.591 56.431 58.000 0.037 0.000 0.911 11 F CB 0.526 39.511 39.000 -0.025 0.000 1.337 11 F HN 0.461 nan 8.300 nan 0.000 0.464 12 L N 1.948 123.187 121.223 0.027 0.000 2.334 12 L HA 0.789 5.131 4.340 0.002 0.000 0.272 12 L C -0.826 175.874 176.870 -0.283 0.000 1.020 12 L CA -0.885 53.802 54.840 -0.255 0.000 0.812 12 L CB 1.471 43.305 42.059 -0.375 0.000 1.264 12 L HN 0.640 nan 8.230 nan 0.000 0.439 13 L N 1.475 122.454 121.223 -0.407 0.000 2.386 13 L HA 0.493 4.834 4.340 0.002 0.000 0.271 13 L C -1.339 175.290 176.870 -0.402 0.000 0.993 13 L CA -0.488 54.142 54.840 -0.351 0.000 0.819 13 L CB 1.876 43.713 42.059 -0.370 0.000 1.294 13 L HN 0.474 nan 8.230 nan 0.000 0.414 14 Y N 3.311 123.568 120.300 -0.073 0.000 2.434 14 Y HA 0.236 4.787 4.550 0.002 0.000 0.341 14 Y C -1.563 174.289 175.900 -0.080 0.000 0.965 14 Y CA -1.705 56.364 58.100 -0.051 0.000 1.205 14 Y CB 1.077 39.517 38.460 -0.033 0.000 1.121 14 Y HN 0.464 nan 8.280 nan 0.000 0.507 15 P HA -0.273 nan 4.420 nan 0.000 0.218 15 P C 0.739 178.068 177.300 0.048 0.000 1.154 15 P CA 1.873 64.987 63.100 0.024 0.000 0.872 15 P CB 0.257 32.008 31.700 0.086 0.000 0.790 16 E N -0.573 119.672 120.200 0.075 0.000 2.472 16 E HA -0.066 4.285 4.350 0.002 0.000 0.200 16 E C 1.055 177.681 176.600 0.042 0.000 1.046 16 E CA 1.176 57.607 56.400 0.052 0.000 0.871 16 E CB -0.757 28.963 29.700 0.034 0.000 0.806 16 E HN 0.308 nan 8.360 nan 0.000 0.533 17 S N 0.062 115.791 115.700 0.049 0.000 3.021 17 S HA 0.247 4.718 4.470 0.002 0.000 0.252 17 S C 0.115 174.734 174.600 0.032 0.000 0.996 17 S CA -0.896 57.327 58.200 0.039 0.000 1.084 17 S CB -0.826 62.396 63.200 0.037 0.000 1.021 17 S HN 0.380 nan 8.310 nan 0.000 0.566 18 I N -1.271 119.304 120.570 0.009 0.000 2.509 18 I HA 0.734 4.906 4.170 0.002 0.000 0.293 18 I C -2.971 173.201 176.117 0.091 0.000 1.020 18 I CA -2.663 58.639 61.300 0.004 0.000 1.088 18 I CB 1.273 39.175 38.000 -0.163 0.000 1.267 18 I HN -0.206 nan 8.210 nan 0.000 0.430 19 P HA 0.006 nan 4.420 nan 0.000 0.270 19 P C 0.571 178.041 177.300 0.283 0.000 1.216 19 P CA -0.013 63.187 63.100 0.165 0.000 0.788 19 P CB 0.477 32.262 31.700 0.142 0.000 0.883 20 S N -0.912 114.911 115.700 0.205 0.000 2.562 20 S HA -0.057 4.415 4.470 0.002 0.000 0.221 20 S C 0.655 175.318 174.600 0.104 0.000 0.975 20 S CA 0.526 58.853 58.200 0.213 0.000 0.918 20 S CB -0.565 62.707 63.200 0.120 0.000 0.772 20 S HN 0.585 nan 8.310 nan 0.000 0.531 21 D N 0.814 121.255 120.400 0.068 0.000 2.559 21 D HA 0.037 4.678 4.640 0.002 0.000 0.234 21 D C 1.333 177.582 176.300 -0.086 0.000 1.226 21 D CA -0.757 53.201 54.000 -0.071 0.000 0.830 21 D CB -0.868 39.913 40.800 -0.032 0.000 1.028 21 D HN 0.618 nan 8.370 nan 0.000 0.492 22 W N 1.006 122.294 121.300 -0.021 0.000 2.338 22 W HA -0.073 4.588 4.660 0.002 0.000 0.304 22 W C 1.052 177.547 176.519 -0.040 0.000 1.212 22 W CA 0.549 57.879 57.345 -0.026 0.000 1.264 22 W CB -0.977 28.460 29.460 -0.037 0.000 1.142 22 W HN 0.032 nan 8.180 nan 0.000 0.512 23 E N 1.426 121.046 120.200 -0.968 0.000 2.448 23 E HA -0.201 4.151 4.350 0.002 0.000 0.203 23 E C 1.877 178.268 176.600 -0.349 0.000 1.046 23 E CA 1.420 57.286 56.400 -0.890 0.000 0.871 23 E CB -0.160 28.763 29.700 -1.294 0.000 0.790 23 E HN 0.526 nan 8.360 nan 0.000 0.545 24 L N -1.057 120.031 121.223 -0.225 0.000 2.749 24 L HA 0.115 4.456 4.340 0.002 0.000 0.242 24 L C 1.789 178.639 176.870 -0.033 0.000 1.103 24 L CA -0.064 54.705 54.840 -0.118 0.000 0.906 24 L CB 0.195 42.181 42.059 -0.123 0.000 1.228 24 L HN -0.231 nan 8.230 nan 0.000 0.517 25 K N 0.454 120.859 120.400 0.008 0.000 2.031 25 K HA 0.000 4.322 4.320 0.002 0.000 0.205 25 K C 1.967 178.615 176.600 0.079 0.000 1.049 25 K CA 1.492 57.813 56.287 0.057 0.000 0.939 25 K CB -0.431 32.127 32.500 0.097 0.000 0.717 25 K HN 0.351 nan 8.250 nan 0.000 0.438 26 L N 1.097 122.389 121.223 0.115 0.000 2.012 26 L HA -0.194 4.147 4.340 0.002 0.000 0.210 26 L C 2.588 179.514 176.870 0.093 0.000 1.073 26 L CA 1.419 56.346 54.840 0.146 0.000 0.748 26 L CB -0.518 41.661 42.059 0.201 0.000 0.891 26 L HN 0.334 nan 8.230 nan 0.000 0.431 27 E N -0.454 119.771 120.200 0.042 0.000 2.273 27 E HA -0.250 4.101 4.350 0.002 0.000 0.198 27 E C 1.925 178.542 176.600 0.028 0.000 1.002 27 E CA 1.411 57.824 56.400 0.022 0.000 0.828 27 E CB 0.074 29.766 29.700 -0.013 0.000 0.747 27 E HN 0.305 nan 8.360 nan 0.000 0.491 28 T N 0.296 114.871 114.554 0.035 0.000 2.962 28 T HA -0.018 4.333 4.350 0.002 0.000 0.270 28 T C 1.512 176.236 174.700 0.040 0.000 1.088 28 T CA 0.471 62.590 62.100 0.032 0.000 1.127 28 T CB -0.002 68.886 68.868 0.033 0.000 0.883 28 T HN 0.195 nan 8.240 nan 0.000 0.493 29 L N -0.011 121.247 121.223 0.058 0.000 2.552 29 L HA 0.195 4.536 4.340 0.002 0.000 0.227 29 L C 2.234 179.125 176.870 0.035 0.000 1.146 29 L CA 0.578 55.456 54.840 0.063 0.000 0.858 29 L CB -0.675 41.451 42.059 0.112 0.000 0.969 29 L HN 0.433 nan 8.230 nan 0.000 0.451 30 G N 0.230 109.045 108.800 0.025 0.000 2.205 30 G HA2 -0.305 3.656 3.960 0.002 0.000 0.269 30 G HA3 -0.305 3.656 3.960 0.002 0.000 0.269 30 G C 0.476 175.372 174.900 -0.006 0.000 0.977 30 G CA 0.459 45.566 45.100 0.012 0.000 0.652 30 G HN 0.193 nan 8.290 nan 0.000 0.539 31 V N 2.546 122.439 119.914 -0.034 0.000 2.686 31 V HA 0.422 4.543 4.120 0.002 0.000 0.295 31 V C -1.466 174.584 176.094 -0.073 0.000 1.055 31 V CA -1.168 61.060 62.300 -0.120 0.000 1.050 31 V CB 1.493 33.118 31.823 -0.330 0.000 0.984 31 V HN 0.137 nan 8.190 nan 0.000 0.482 32 P HA 0.446 nan 4.420 nan 0.000 0.279 32 P C -0.745 176.661 177.300 0.176 0.000 1.239 32 P CA -0.180 62.977 63.100 0.095 0.000 0.789 32 P CB 0.682 32.431 31.700 0.081 0.000 0.933 33 M N 1.296 121.078 119.600 0.303 0.000 2.667 33 M HA 0.742 5.224 4.480 0.002 0.000 0.286 33 M C -1.004 175.235 176.300 -0.102 0.000 1.270 33 M CA -0.889 54.562 55.300 0.252 0.000 0.826 33 M CB 2.522 35.208 32.600 0.142 0.000 1.743 33 M HN 0.189 nan 8.290 nan 0.000 0.460 34 A N 1.677 124.256 122.820 -0.403 0.000 2.332 34 A HA 0.833 5.154 4.320 0.002 0.000 0.300 34 A C -1.149 176.301 177.584 -0.224 0.000 1.153 34 A CA -0.531 51.160 52.037 -0.576 0.000 0.764 34 A CB 0.469 18.903 19.000 -0.944 0.000 1.174 34 A HN 0.758 nan 8.150 nan 0.000 0.467 35 I N 2.369 122.856 120.570 -0.138 0.000 2.385 35 I HA 0.307 4.478 4.170 0.002 0.000 0.294 35 I C 1.027 177.123 176.117 -0.035 0.000 0.988 35 I CA -0.290 60.970 61.300 -0.067 0.000 1.265 35 I CB 2.057 40.051 38.000 -0.010 0.000 1.388 35 I HN 0.729 nan 8.210 nan 0.000 0.480 36 S N 6.012 121.705 115.700 -0.012 0.000 2.585 36 S HA 0.386 4.857 4.470 0.002 0.000 0.273 36 S C -2.430 172.215 174.600 0.075 0.000 1.339 36 S CA -1.255 56.926 58.200 -0.032 0.000 1.028 36 S CB 0.364 63.486 63.200 -0.130 0.000 0.906 36 S HN 0.275 nan 8.310 nan 0.000 0.528 37 P HA -0.070 nan 4.420 nan 0.000 0.269 37 P C -0.093 177.121 177.300 -0.143 0.000 1.200 37 P CA -0.028 63.065 63.100 -0.011 0.000 0.779 37 P CB 0.244 31.903 31.700 -0.068 0.000 0.841 38 L N 3.880 124.962 121.223 -0.235 0.000 2.433 38 L HA 0.029 4.371 4.340 0.002 0.000 0.275 38 L C 0.655 177.180 176.870 -0.576 0.000 1.128 38 L CA -0.054 54.360 54.840 -0.710 0.000 0.875 38 L CB -0.381 41.332 42.059 -0.576 0.000 1.171 38 L HN 0.411 nan 8.230 nan 0.000 0.463 39 H N 4.691 123.191 119.070 -0.949 0.000 3.205 39 H HA -0.001 4.557 4.556 0.002 0.000 0.262 39 H C -0.224 174.748 175.328 -0.593 0.000 1.333 39 H CA -0.286 55.211 56.048 -0.919 0.000 1.499 39 H CB 0.379 29.353 29.762 -1.314 0.000 1.609 39 H HN 0.702 nan 8.280 nan 0.000 0.498 40 D N 1.175 121.431 120.400 -0.239 0.000 2.433 40 D HA 0.017 4.658 4.640 0.002 0.000 0.211 40 D C 0.230 176.360 176.300 -0.284 0.000 1.114 40 D CA -0.137 53.742 54.000 -0.202 0.000 0.837 40 D CB 0.394 41.063 40.800 -0.217 0.000 0.984 40 D HN 0.286 nan 8.370 nan 0.000 0.505 41 K N 0.502 120.779 120.400 -0.206 0.000 3.253 41 K HA 0.213 4.535 4.320 0.002 0.000 0.174 41 K C -1.228 175.395 176.600 0.037 0.000 1.071 41 K CA -0.511 55.529 56.287 -0.412 0.000 0.836 41 K CB 0.762 32.565 32.500 -1.162 0.000 0.922 41 K HN -0.135 nan 8.250 nan 0.000 0.565 42 D N 1.877 122.426 120.400 0.247 0.000 2.494 42 D HA 0.063 4.704 4.640 0.002 0.000 0.217 42 D C -0.309 176.140 176.300 0.247 0.000 1.153 42 D CA -0.262 53.914 54.000 0.293 0.000 0.954 42 D CB 0.755 41.805 40.800 0.416 0.000 1.034 42 D HN -0.019 nan 8.370 nan 0.000 0.518 43 K N 1.843 122.363 120.400 0.200 0.000 2.717 43 K HA -0.103 4.219 4.320 0.002 0.000 0.205 43 K C 0.021 176.661 176.600 0.067 0.000 0.844 43 K CA 0.051 56.411 56.287 0.122 0.000 1.196 43 K CB -0.963 31.577 32.500 0.068 0.000 0.930 43 K HN 0.553 nan 8.250 nan 0.000 0.280 44 S N -0.602 115.151 115.700 0.089 0.000 4.573 44 S HA -0.227 4.245 4.470 0.002 0.000 0.281 44 S C 1.096 175.721 174.600 0.041 0.000 0.666 44 S CA 0.354 58.587 58.200 0.056 0.000 1.245 44 S CB -0.540 62.666 63.200 0.010 0.000 2.270 44 S HN 0.646 nan 8.310 nan 0.000 0.329 45 S N 3.748 119.480 115.700 0.053 0.000 2.428 45 S HA -0.089 4.383 4.470 0.002 0.000 0.230 45 S C 1.760 176.377 174.600 0.028 0.000 1.014 45 S CA 0.683 58.910 58.200 0.045 0.000 0.957 45 S CB -0.734 62.500 63.200 0.057 0.000 0.784 45 S HN 1.385 nan 8.310 nan 0.000 0.499 46 I N -0.716 119.868 120.570 0.023 0.000 3.228 46 I HA 0.320 4.492 4.170 0.002 0.000 0.279 46 I C 1.072 177.191 176.117 0.004 0.000 1.221 46 I CA 0.801 62.108 61.300 0.013 0.000 1.458 46 I CB -0.398 37.609 38.000 0.011 0.000 1.105 46 I HN 0.405 nan 8.210 nan 0.000 0.445 47 K N 1.129 121.530 120.400 0.001 0.000 3.291 47 K HA -0.137 4.185 4.320 0.002 0.000 0.290 47 K C 0.807 177.398 176.600 -0.015 0.000 1.235 47 K CA 0.636 56.915 56.287 -0.014 0.000 0.848 47 K CB -2.650 29.840 32.500 -0.016 0.000 1.295 47 K HN 0.485 nan 8.250 nan 0.000 0.497 48 G N 0.209 109.004 108.800 -0.007 0.000 2.434 48 G HA2 -0.164 3.797 3.960 0.002 0.000 0.214 48 G HA3 -0.164 3.797 3.960 0.002 0.000 0.214 48 G C 0.449 175.341 174.900 -0.012 0.000 1.202 48 G CA 1.058 46.153 45.100 -0.007 0.000 0.788 48 G HN 0.475 nan 8.290 nan 0.000 0.539 49 Q N -0.107 119.688 119.800 -0.010 0.000 3.255 49 Q HA 0.270 4.612 4.340 0.002 0.000 0.231 49 Q C 0.449 176.427 176.000 -0.037 0.000 0.935 49 Q CA -0.201 55.591 55.803 -0.017 0.000 0.714 49 Q CB 1.578 30.318 28.738 0.003 0.000 1.345 49 Q HN 0.622 nan 8.270 nan 0.000 0.463 50 K N -0.696 119.643 120.400 -0.101 0.000 4.168 50 K HA -0.364 3.958 4.320 0.002 0.000 0.344 50 K C -0.647 175.836 176.600 -0.195 0.000 0.700 50 K CA 2.107 58.254 56.287 -0.234 0.000 1.228 50 K CB -1.114 31.139 32.500 -0.412 0.000 1.018 50 K HN 0.394 nan 8.250 nan 0.000 0.714 51 Y N 2.755 123.061 120.300 0.009 0.000 2.350 51 Y HA 0.271 4.822 4.550 0.002 0.000 0.340 51 Y C 0.687 176.612 175.900 0.041 0.000 1.006 51 Y CA -1.343 56.767 58.100 0.016 0.000 1.166 51 Y CB 1.413 39.871 38.460 -0.004 0.000 1.168 51 Y HN 0.161 nan 8.280 nan 0.000 0.502 52 K N 4.074 124.636 120.400 0.268 0.000 2.276 52 K HA 0.075 4.397 4.320 0.002 0.000 0.259 52 K C -0.234 176.496 176.600 0.216 0.000 1.001 52 K CA -0.293 56.114 56.287 0.200 0.000 0.927 52 K CB 0.452 33.074 32.500 0.203 0.000 0.969 52 K HN 0.463 nan 8.250 nan 0.000 0.490 53 K N 1.384 121.888 120.400 0.173 0.000 2.494 53 K HA 0.015 4.336 4.320 0.002 0.000 0.273 53 K C -0.223 176.557 176.600 0.300 0.000 0.970 53 K CA 0.367 56.762 56.287 0.180 0.000 0.963 53 K CB 0.052 32.622 32.500 0.117 0.000 0.913 53 K HN 0.692 nan 8.250 nan 0.000 0.502 54 A N 4.249 127.175 122.820 0.176 0.000 2.476 54 A HA 0.055 4.376 4.320 0.002 0.000 0.275 54 A C 0.016 177.669 177.584 0.114 0.000 1.133 54 A CA 0.049 52.129 52.037 0.072 0.000 0.797 54 A CB -0.411 18.587 19.000 -0.003 0.000 1.081 54 A HN 0.845 nan 8.150 nan 0.000 0.510 55 H N 0.538 119.488 119.070 -0.200 0.000 2.985 55 H HA 0.647 5.204 4.556 0.002 0.000 0.360 55 H C -2.033 172.935 175.328 -0.601 0.000 1.221 55 H CA -0.902 54.929 56.048 -0.361 0.000 1.121 55 H CB 0.727 30.259 29.762 -0.385 0.000 1.854 55 H HN 0.440 nan 8.280 nan 0.000 0.551 56 Y N -0.193 119.804 120.300 -0.505 0.000 2.549 56 Y HA 0.374 4.926 4.550 0.002 0.000 0.339 56 Y C 0.184 175.650 175.900 -0.724 0.000 1.053 56 Y CA -0.650 57.100 58.100 -0.583 0.000 1.105 56 Y CB 1.709 39.888 38.460 -0.467 0.000 1.258 56 Y HN 0.559 nan 8.280 nan 0.000 0.478 57 H N 1.284 120.169 119.070 -0.309 0.000 2.505 57 H HA 0.518 5.076 4.556 0.002 0.000 0.338 57 H C -1.183 173.972 175.328 -0.288 0.000 1.057 57 H CA -0.599 55.257 56.048 -0.320 0.000 1.202 57 H CB 1.482 31.024 29.762 -0.366 0.000 1.466 57 H HN 0.327 nan 8.280 nan 0.000 0.499 58 V N 4.999 124.735 119.914 -0.297 0.000 2.417 58 V HA 0.250 4.372 4.120 0.002 0.000 0.291 58 V C 0.370 176.336 176.094 -0.214 0.000 1.024 58 V CA -0.788 61.280 62.300 -0.388 0.000 0.861 58 V CB 2.300 33.613 31.823 -0.851 0.000 0.985 58 V HN 0.537 nan 8.190 nan 0.000 0.436 59 L N 5.394 126.589 121.223 -0.047 0.000 2.276 59 L HA 0.545 4.887 4.340 0.002 0.000 0.286 59 L C -1.344 175.682 176.870 0.260 0.000 1.024 59 L CA -0.541 54.368 54.840 0.115 0.000 0.826 59 L CB 1.019 43.148 42.059 0.117 0.000 1.211 59 L HN 0.795 nan 8.230 nan 0.000 0.422 60 Y N 5.592 126.027 120.300 0.224 0.000 2.429 60 Y HA 0.572 5.123 4.550 0.002 0.000 0.342 60 Y C -0.695 175.375 175.900 0.282 0.000 1.004 60 Y CA -0.882 57.392 58.100 0.290 0.000 1.075 60 Y CB 1.608 40.332 38.460 0.441 0.000 1.214 60 Y HN 0.390 nan 8.280 nan 0.000 0.455 61 I N 6.268 126.760 120.570 -0.130 0.000 2.623 61 I HA 0.400 4.572 4.170 0.002 0.000 0.275 61 I C -0.226 175.826 176.117 -0.108 0.000 1.108 61 I CA -0.808 60.455 61.300 -0.063 0.000 1.120 61 I CB 0.850 38.627 38.000 -0.373 0.000 1.249 61 I HN 0.846 nan 8.210 nan 0.000 0.500 62 A N 5.004 127.913 122.820 0.149 0.000 2.531 62 A HA 0.068 4.390 4.320 0.002 0.000 0.236 62 A C 1.441 179.077 177.584 0.087 0.000 1.062 62 A CA 0.306 52.433 52.037 0.150 0.000 0.760 62 A CB 0.449 19.652 19.000 0.337 0.000 0.995 62 A HN 0.810 nan 8.150 nan 0.000 0.501 63 K N 1.220 121.650 120.400 0.051 0.000 2.025 63 K HA -0.116 4.206 4.320 0.002 0.000 0.207 63 K C 0.371 177.007 176.600 0.060 0.000 1.049 63 K CA 1.611 57.925 56.287 0.045 0.000 0.933 63 K CB -0.107 32.411 32.500 0.031 0.000 0.714 63 K HN 0.867 nan 8.250 nan 0.000 0.438 64 N N -0.440 118.301 118.700 0.068 0.000 2.457 64 N HA 0.273 5.014 4.740 0.002 0.000 0.290 64 N C -2.826 172.735 175.510 0.085 0.000 1.232 64 N CA -1.871 51.215 53.050 0.062 0.000 0.852 64 N CB 1.792 40.307 38.487 0.047 0.000 1.313 64 N HN -0.154 nan 8.380 nan 0.000 0.522 65 P HA 0.163 nan 4.420 nan 0.000 0.276 65 P C -1.231 176.129 177.300 0.101 0.000 1.243 65 P CA 0.015 63.164 63.100 0.081 0.000 0.768 65 P CB 0.953 32.674 31.700 0.034 0.000 0.856 66 V N 2.609 122.623 119.914 0.167 0.000 3.181 66 V HA 0.492 4.613 4.120 0.002 0.000 0.308 66 V C -0.545 175.644 176.094 0.158 0.000 1.214 66 V CA -0.725 61.647 62.300 0.120 0.000 1.053 66 V CB 2.555 34.417 31.823 0.065 0.000 1.069 66 V HN 0.488 nan 8.190 nan 0.000 0.441 67 T N 2.356 116.946 114.554 0.059 0.000 2.851 67 T HA 0.453 4.804 4.350 0.002 0.000 0.298 67 T C 1.266 175.936 174.700 -0.050 0.000 0.977 67 T CA 0.513 62.644 62.100 0.052 0.000 1.126 67 T CB 1.051 69.926 68.868 0.011 0.000 0.916 67 T HN 1.253 nan 8.240 nan 0.000 0.529 68 A N 4.730 127.582 122.820 0.053 0.000 1.884 68 A HA -0.172 4.149 4.320 0.002 0.000 0.219 68 A C 1.998 179.449 177.584 -0.221 0.000 1.197 68 A CA 2.520 54.502 52.037 -0.091 0.000 0.637 68 A CB -1.113 17.992 19.000 0.175 0.000 0.827 68 A HN 0.917 nan 8.150 nan 0.000 0.450 69 D N -0.290 120.043 120.400 -0.111 0.000 2.172 69 D HA -0.171 4.470 4.640 0.002 0.000 0.196 69 D C 2.370 178.570 176.300 -0.168 0.000 0.999 69 D CA 1.899 55.826 54.000 -0.121 0.000 0.856 69 D CB -0.389 40.371 40.800 -0.067 0.000 0.934 69 D HN 0.619 nan 8.370 nan 0.000 0.453 70 S N -0.263 115.337 115.700 -0.166 0.000 2.399 70 S HA -0.128 4.344 4.470 0.002 0.000 0.231 70 S C 2.093 176.542 174.600 -0.251 0.000 1.022 70 S CA 0.927 59.029 58.200 -0.164 0.000 0.983 70 S CB -0.483 62.648 63.200 -0.116 0.000 0.803 70 S HN 0.120 nan 8.310 nan 0.000 0.480 71 V N 1.982 121.649 119.914 -0.410 0.000 2.270 71 V HA -0.109 4.013 4.120 0.002 0.000 0.245 71 V C 2.945 178.707 176.094 -0.554 0.000 1.043 71 V CA 1.926 63.865 62.300 -0.601 0.000 1.014 71 V CB -0.839 30.380 31.823 -1.008 0.000 0.645 71 V HN 0.461 nan 8.190 nan 0.000 0.447 72 R N 0.130 120.341 120.500 -0.481 0.000 2.196 72 R HA -0.269 4.072 4.340 0.002 0.000 0.227 72 R C 2.401 178.542 176.300 -0.265 0.000 1.108 72 R CA 2.454 58.327 56.100 -0.378 0.000 0.884 72 R CB -0.550 29.600 30.300 -0.250 0.000 0.839 72 R HN 0.429 nan 8.270 nan 0.000 0.431 73 K N 0.405 120.693 120.400 -0.187 0.000 2.056 73 K HA -0.339 3.982 4.320 0.002 0.000 0.225 73 K C 2.100 178.626 176.600 -0.123 0.000 1.053 73 K CA 2.521 58.732 56.287 -0.127 0.000 0.966 73 K CB -0.351 32.088 32.500 -0.102 0.000 0.735 73 K HN 0.091 nan 8.250 nan 0.000 0.455 74 K N 0.681 120.996 120.400 -0.142 0.000 2.077 74 K HA -0.226 4.096 4.320 0.002 0.000 0.213 74 K C 2.030 178.578 176.600 -0.087 0.000 1.051 74 K CA 2.227 58.453 56.287 -0.100 0.000 0.929 74 K CB -0.214 32.224 32.500 -0.103 0.000 0.715 74 K HN 0.394 nan 8.250 nan 0.000 0.451 75 I N -2.139 118.338 120.570 -0.156 0.000 3.427 75 I HA 0.026 4.197 4.170 0.002 0.000 0.288 75 I C 1.502 177.577 176.117 -0.069 0.000 1.249 75 I CA 0.749 61.988 61.300 -0.101 0.000 1.421 75 I CB 0.127 38.036 38.000 -0.151 0.000 1.086 75 I HN -0.026 nan 8.210 nan 0.000 0.448 76 K N 0.738 121.081 120.400 -0.095 0.000 2.062 76 K HA 0.016 4.338 4.320 0.002 0.000 0.205 76 K C 1.991 178.573 176.600 -0.029 0.000 1.051 76 K CA 1.147 57.400 56.287 -0.057 0.000 0.941 76 K CB -0.272 32.188 32.500 -0.067 0.000 0.719 76 K HN 0.345 nan 8.250 nan 0.000 0.440 77 L N 1.823 123.025 121.223 -0.034 0.000 2.456 77 L HA -0.090 4.252 4.340 0.002 0.000 0.224 77 L C 1.621 178.491 176.870 0.001 0.000 1.148 77 L CA 1.061 55.892 54.840 -0.016 0.000 0.825 77 L CB -0.336 41.710 42.059 -0.021 0.000 0.937 77 L HN 0.256 nan 8.230 nan 0.000 0.450 78 L N -0.825 120.401 121.223 0.006 0.000 2.185 78 L HA -0.014 4.327 4.340 0.002 0.000 0.198 78 L C 1.827 178.727 176.870 0.050 0.000 1.079 78 L CA 0.890 55.750 54.840 0.033 0.000 0.780 78 L CB 0.015 42.103 42.059 0.048 0.000 0.955 78 L HN 0.209 nan 8.230 nan 0.000 0.462 79 L N -0.288 120.965 121.223 0.050 0.000 2.728 79 L HA 0.358 4.699 4.340 0.002 0.000 0.238 79 L C 0.403 177.301 176.870 0.046 0.000 1.143 79 L CA 0.293 55.174 54.840 0.068 0.000 0.937 79 L CB 0.441 42.552 42.059 0.087 0.000 1.225 79 L HN 0.472 nan 8.230 nan 0.000 0.507 80 G N 0.199 109.016 108.800 0.028 0.000 2.440 80 G HA2 -0.150 3.812 3.960 0.002 0.000 0.684 80 G HA3 -0.150 3.812 3.960 0.002 0.000 0.684 80 G C -0.043 174.864 174.900 0.010 0.000 1.309 80 G CA -0.562 44.550 45.100 0.021 0.000 0.931 80 G HN 0.151 nan 8.290 nan 0.000 0.612 81 E N 0.099 120.303 120.200 0.008 0.000 2.107 81 E HA -0.064 4.287 4.350 0.002 0.000 0.191 81 E C 1.933 178.536 176.600 0.004 0.000 0.982 81 E CA 1.419 57.819 56.400 0.000 0.000 0.809 81 E CB -0.063 29.636 29.700 -0.001 0.000 0.756 81 E HN 0.593 nan 8.360 nan 0.000 0.459 82 K N 0.504 120.913 120.400 0.016 0.000 2.593 82 K HA 0.229 4.550 4.320 0.002 0.000 0.208 82 K C 1.291 177.933 176.600 0.071 0.000 1.051 82 K CA 0.233 56.539 56.287 0.031 0.000 1.111 82 K CB 0.829 33.337 32.500 0.014 0.000 0.849 82 K HN -0.054 nan 8.250 nan 0.000 0.479 83 S N 1.406 117.139 115.700 0.054 0.000 2.359 83 S HA -0.143 4.328 4.470 0.002 0.000 0.224 83 S C 1.143 175.798 174.600 0.092 0.000 1.035 83 S CA 0.582 58.819 58.200 0.060 0.000 1.018 83 S CB -0.795 62.422 63.200 0.028 0.000 0.876 83 S HN 0.585 nan 8.310 nan 0.000 0.448 84 L N -2.020 119.251 121.223 0.079 0.000 2.319 84 L HA 0.958 5.299 4.340 0.002 0.000 0.267 84 L C 0.355 177.293 176.870 0.112 0.000 1.011 84 L CA -1.005 53.893 54.840 0.095 0.000 0.818 84 L CB 1.434 43.546 42.059 0.090 0.000 1.316 84 L HN 0.122 nan 8.230 nan 0.000 0.432 85 A N 2.188 125.079 122.820 0.118 0.000 3.909 85 A HA 0.584 4.906 4.320 0.002 0.000 0.180 85 A C 0.354 177.987 177.584 0.082 0.000 1.812 85 A CA -0.332 51.789 52.037 0.140 0.000 1.557 85 A CB 0.076 19.171 19.000 0.158 0.000 1.216 85 A HN 0.709 nan 8.150 nan 0.000 0.386 86 M N 1.304 120.958 119.600 0.091 0.000 2.149 86 M HA 0.383 4.864 4.480 0.002 0.000 0.342 86 M C -1.047 175.313 176.300 0.101 0.000 1.068 86 M CA -0.440 54.901 55.300 0.068 0.000 0.991 86 M CB 1.092 33.730 32.600 0.063 0.000 1.596 86 M HN 0.229 nan 8.290 nan 0.000 0.439 87 V N 4.134 124.088 119.914 0.066 0.000 2.530 87 V HA 0.201 4.323 4.120 0.002 0.000 0.282 87 V C 0.175 176.369 176.094 0.165 0.000 1.048 87 V CA -0.533 61.840 62.300 0.123 0.000 0.997 87 V CB 1.024 32.826 31.823 -0.035 0.000 0.987 87 V HN 0.762 nan 8.190 nan 0.000 0.477 88 Q N 2.108 122.036 119.800 0.214 0.000 2.235 88 Q HA 0.552 4.894 4.340 0.002 0.000 0.256 88 Q C -0.283 175.836 176.000 0.199 0.000 0.951 88 Q CA -0.313 55.585 55.803 0.159 0.000 0.890 88 Q CB 2.122 30.908 28.738 0.080 0.000 1.279 88 Q HN 0.682 nan 8.270 nan 0.000 0.444 89 V N 2.358 122.299 119.914 0.046 0.000 3.319 89 V HA 0.352 4.474 4.120 0.002 0.000 0.303 89 V C -0.854 175.151 176.094 -0.149 0.000 1.094 89 V CA -0.179 61.965 62.300 -0.260 0.000 1.106 89 V CB 1.281 32.957 31.823 -0.246 0.000 1.099 89 V HN 0.572 nan 8.190 nan 0.000 0.476 90 V N 5.808 125.611 119.914 -0.185 0.000 2.409 90 V HA 0.250 4.372 4.120 0.002 0.000 0.290 90 V C 0.781 176.871 176.094 -0.005 0.000 1.017 90 V CA -0.090 62.189 62.300 -0.035 0.000 0.841 90 V CB 1.196 33.052 31.823 0.056 0.000 1.003 90 V HN 0.917 nan 8.190 nan 0.000 0.426 91 L N 2.321 123.540 121.223 -0.006 0.000 2.056 91 L HA 0.190 4.531 4.340 0.002 0.000 0.207 91 L C 0.949 177.856 176.870 0.062 0.000 1.078 91 L CA 1.523 56.367 54.840 0.006 0.000 0.749 91 L CB -0.074 41.984 42.059 -0.001 0.000 0.901 91 L HN 0.656 nan 8.230 nan 0.000 0.433 92 N N -0.100 118.646 118.700 0.075 0.000 2.569 92 N HA 0.318 5.060 4.740 0.002 0.000 0.254 92 N C 0.742 176.320 175.510 0.113 0.000 1.004 92 N CA -0.382 52.729 53.050 0.102 0.000 0.904 92 N CB 1.657 40.191 38.487 0.078 0.000 1.165 92 N HN 0.053 nan 8.380 nan 0.000 0.513 93 V N 2.662 122.655 119.914 0.132 0.000 2.231 93 V HA -0.281 3.841 4.120 0.002 0.000 0.248 93 V C 2.076 178.223 176.094 0.088 0.000 1.054 93 V CA 1.727 64.041 62.300 0.024 0.000 1.015 93 V CB -0.898 30.817 31.823 -0.180 0.000 0.638 93 V HN 0.734 nan 8.190 nan 0.000 0.444 94 E N 0.290 120.548 120.200 0.096 0.000 2.147 94 E HA -0.278 4.074 4.350 0.002 0.000 0.199 94 E C 2.140 178.867 176.600 0.210 0.000 1.005 94 E CA 1.819 58.305 56.400 0.144 0.000 0.810 94 E CB -0.116 29.651 29.700 0.111 0.000 0.736 94 E HN 0.636 nan 8.360 nan 0.000 0.460 95 N N -0.274 118.523 118.700 0.162 0.000 2.083 95 N HA -0.097 4.645 4.740 0.002 0.000 0.190 95 N C 1.537 177.162 175.510 0.191 0.000 1.047 95 N CA 1.037 54.186 53.050 0.165 0.000 0.845 95 N CB -0.294 38.264 38.487 0.118 0.000 1.025 95 N HN 0.077 nan 8.380 nan 0.000 0.428 96 M N -0.048 119.628 119.600 0.126 0.000 2.521 96 M HA -0.140 4.342 4.480 0.002 0.000 0.260 96 M C 1.474 177.878 176.300 0.174 0.000 1.068 96 M CA 0.876 56.219 55.300 0.071 0.000 1.060 96 M CB -0.557 32.046 32.600 0.004 0.000 1.398 96 M HN 0.245 nan 8.290 nan 0.000 0.473 97 Y N -0.097 120.253 120.300 0.084 0.000 2.144 97 Y HA -0.067 4.484 4.550 0.002 0.000 0.279 97 Y C 1.823 177.778 175.900 0.091 0.000 1.099 97 Y CA 1.584 59.731 58.100 0.078 0.000 1.087 97 Y CB -0.595 37.926 38.460 0.101 0.000 1.007 97 Y HN 0.064 nan 8.280 nan 0.000 0.482 98 L N -0.514 120.759 121.223 0.083 0.000 2.137 98 L HA -0.298 4.043 4.340 0.002 0.000 0.213 98 L C 2.138 179.017 176.870 0.014 0.000 1.085 98 L CA 1.760 56.591 54.840 -0.015 0.000 0.760 98 L CB -0.891 41.228 42.059 0.100 0.000 0.893 98 L HN 0.363 nan 8.230 nan 0.000 0.434 99 Y N 0.083 120.375 120.300 -0.014 0.000 2.716 99 Y HA -0.140 4.411 4.550 0.002 0.000 0.302 99 Y C 1.875 177.725 175.900 -0.082 0.000 1.160 99 Y CA 0.755 58.861 58.100 0.011 0.000 1.362 99 Y CB -0.163 38.305 38.460 0.013 0.000 0.988 99 Y HN 0.137 nan 8.280 nan 0.000 0.546 100 L N -0.808 120.387 121.223 -0.046 0.000 2.375 100 L HA -0.011 4.330 4.340 0.002 0.000 0.215 100 L C 1.626 178.400 176.870 -0.161 0.000 1.108 100 L CA 1.387 56.151 54.840 -0.127 0.000 0.830 100 L CB -0.108 41.821 42.059 -0.216 0.000 0.959 100 L HN 0.314 nan 8.230 nan 0.000 0.457 101 T N -5.945 108.501 114.554 -0.180 0.000 3.200 101 T HA 0.153 4.505 4.350 0.002 0.000 0.284 101 T C 0.232 174.947 174.700 0.025 0.000 1.009 101 T CA -0.413 61.640 62.100 -0.079 0.000 0.907 101 T CB -0.263 68.587 68.868 -0.031 0.000 1.120 101 T HN 0.357 nan 8.240 nan 0.000 0.534 102 H N 1.261 120.301 119.070 -0.050 0.000 2.770 102 H HA -0.123 4.435 4.556 0.002 0.000 0.309 102 H C 0.275 175.550 175.328 -0.090 0.000 1.206 102 H CA 0.743 56.694 56.048 -0.162 0.000 1.147 102 H CB -1.694 28.010 29.762 -0.096 0.000 1.422 102 H HN 0.578 nan 8.280 nan 0.000 0.420 103 E N 0.321 120.538 120.200 0.028 0.000 2.569 103 E HA 0.097 4.449 4.350 0.002 0.000 0.205 103 E C 0.340 176.969 176.600 0.049 0.000 1.006 103 E CA 0.296 56.712 56.400 0.027 0.000 0.985 103 E CB 0.679 30.386 29.700 0.011 0.000 1.060 103 E HN 0.465 nan 8.360 nan 0.000 0.460 104 S N 0.396 116.140 115.700 0.073 0.000 2.617 104 S HA 0.235 4.706 4.470 0.002 0.000 0.269 104 S C 0.388 175.047 174.600 0.098 0.000 1.292 104 S CA -0.745 57.529 58.200 0.123 0.000 1.010 104 S CB 1.247 64.588 63.200 0.235 0.000 0.944 104 S HN -0.002 nan 8.310 nan 0.000 0.536 105 K N 1.438 121.896 120.400 0.096 0.000 2.155 105 K HA 0.167 4.488 4.320 0.002 0.000 0.240 105 K C -0.608 176.039 176.600 0.079 0.000 1.193 105 K CA 0.146 56.477 56.287 0.073 0.000 1.104 105 K CB -0.221 32.316 32.500 0.063 0.000 1.558 105 K HN 0.809 nan 8.250 nan 0.000 0.313 106 D N -0.569 119.879 120.400 0.080 0.000 1.779 106 D HA -0.021 4.621 4.640 0.002 0.000 0.814 106 D C 1.037 177.383 176.300 0.077 0.000 0.417 106 D CA 0.590 54.644 54.000 0.091 0.000 1.336 106 D CB -0.540 40.342 40.800 0.138 0.000 1.059 106 D HN 0.199 nan 8.370 nan 0.000 0.370 107 A N 0.999 123.855 122.820 0.060 0.000 1.935 107 A HA 0.182 4.503 4.320 0.002 0.000 0.214 107 A C 2.198 179.763 177.584 -0.032 0.000 1.178 107 A CA 1.225 53.247 52.037 -0.025 0.000 0.640 107 A CB -0.675 18.267 19.000 -0.096 0.000 0.825 107 A HN 0.459 nan 8.150 nan 0.000 0.447 108 I N -2.298 118.271 120.570 -0.002 0.000 2.333 108 I HA 0.011 4.182 4.170 0.002 0.000 0.246 108 I C 2.487 178.602 176.117 -0.003 0.000 1.106 108 I CA 1.175 62.470 61.300 -0.009 0.000 1.411 108 I CB -0.893 37.107 38.000 0.000 0.000 1.082 108 I HN 0.155 nan 8.210 nan 0.000 0.420 109 A N 1.728 124.556 122.820 0.013 0.000 2.024 109 A HA -0.142 4.179 4.320 0.002 0.000 0.220 109 A C 2.142 179.733 177.584 0.011 0.000 1.164 109 A CA 1.561 53.607 52.037 0.016 0.000 0.643 109 A CB -0.486 18.531 19.000 0.029 0.000 0.806 109 A HN 0.527 nan 8.150 nan 0.000 0.451 110 K N -0.149 120.256 120.400 0.007 0.000 2.399 110 K HA 0.090 4.411 4.320 0.002 0.000 0.204 110 K C -0.710 175.875 176.600 -0.027 0.000 1.023 110 K CA 0.134 56.420 56.287 -0.001 0.000 1.127 110 K CB 0.164 32.673 32.500 0.015 0.000 0.856 110 K HN 0.644 nan 8.250 nan 0.000 0.514 111 K N 1.658 122.039 120.400 -0.033 0.000 5.423 111 K HA -0.256 4.065 4.320 0.002 0.000 0.410 111 K C -1.415 175.141 176.600 -0.074 0.000 0.929 111 K CA 1.025 57.282 56.287 -0.049 0.000 1.129 111 K CB -1.353 31.125 32.500 -0.036 0.000 1.934 111 K HN 0.074 nan 8.250 nan 0.000 0.348 112 K N 1.867 122.198 120.400 -0.116 0.000 2.375 112 K HA 0.249 4.571 4.320 0.002 0.000 0.249 112 K C -0.281 176.239 176.600 -0.132 0.000 0.942 112 K CA -1.159 55.020 56.287 -0.179 0.000 0.806 112 K CB 1.314 33.556 32.500 -0.429 0.000 1.227 112 K HN 0.381 nan 8.250 nan 0.000 0.430 113 H N 2.056 121.012 119.070 -0.191 0.000 3.237 113 H HA -0.080 4.477 4.556 0.002 0.000 0.263 113 H C -0.735 174.414 175.328 -0.299 0.000 0.854 113 H CA 0.561 56.447 56.048 -0.271 0.000 1.416 113 H CB 0.168 29.696 29.762 -0.389 0.000 1.432 113 H HN 0.173 nan 8.280 nan 0.000 0.529 114 V N 8.843 128.487 119.914 -0.450 0.000 2.405 114 V HA 0.005 4.127 4.120 0.002 0.000 0.264 114 V C -0.036 175.883 176.094 -0.292 0.000 1.048 114 V CA 0.039 62.201 62.300 -0.231 0.000 0.966 114 V CB -0.340 31.376 31.823 -0.178 0.000 1.015 114 V HN 0.529 nan 8.190 nan 0.000 0.477 115 Y N 2.251 122.528 120.300 -0.039 0.000 2.486 115 Y HA 0.492 5.044 4.550 0.002 0.000 0.356 115 Y C 0.551 176.420 175.900 -0.053 0.000 1.330 115 Y CA -0.893 57.188 58.100 -0.033 0.000 1.557 115 Y CB 0.474 38.890 38.460 -0.074 0.000 1.647 115 Y HN 0.462 nan 8.280 nan 0.000 0.585 116 D N -0.657 119.838 120.400 0.158 0.000 2.256 116 D HA 0.259 4.900 4.640 0.002 0.000 0.246 116 D C 0.014 176.334 176.300 0.033 0.000 1.042 116 D CA -0.489 53.548 54.000 0.062 0.000 0.841 116 D CB 1.682 42.512 40.800 0.049 0.000 1.223 116 D HN 0.426 nan 8.370 nan 0.000 0.470 117 K N 1.800 122.207 120.400 0.011 0.000 2.097 117 K HA -0.099 4.223 4.320 0.002 0.000 0.206 117 K C 1.826 178.430 176.600 0.007 0.000 1.049 117 K CA 1.195 57.479 56.287 -0.004 0.000 0.933 117 K CB -0.026 32.478 32.500 0.006 0.000 0.717 117 K HN 0.430 nan 8.250 nan 0.000 0.442 118 A N 2.120 124.950 122.820 0.016 0.000 1.884 118 A HA -0.275 4.047 4.320 0.002 0.000 0.219 118 A C 1.903 179.499 177.584 0.020 0.000 1.197 118 A CA 2.229 54.278 52.037 0.018 0.000 0.637 118 A CB -0.669 18.343 19.000 0.019 0.000 0.827 118 A HN 0.221 nan 8.150 nan 0.000 0.450 119 D N -0.772 119.644 120.400 0.027 0.000 2.378 119 D HA 0.039 4.680 4.640 0.002 0.000 0.222 119 D C 0.584 176.905 176.300 0.034 0.000 0.980 119 D CA -0.045 53.978 54.000 0.039 0.000 0.907 119 D CB -0.368 40.464 40.800 0.052 0.000 0.899 119 D HN 0.486 nan 8.370 nan 0.000 0.527 120 I N 0.908 121.481 120.570 0.006 0.000 2.815 120 I HA -0.131 4.041 4.170 0.002 0.000 0.291 120 I C 0.493 176.605 176.117 -0.008 0.000 1.209 120 I CA 0.708 61.998 61.300 -0.017 0.000 1.431 120 I CB 0.448 38.424 38.000 -0.041 0.000 1.351 120 I HN -0.284 nan 8.210 nan 0.000 0.585 121 K N 7.108 127.493 120.400 -0.024 0.000 2.358 121 K HA 0.494 4.815 4.320 0.002 0.000 0.260 121 K C -1.192 175.371 176.600 -0.062 0.000 0.956 121 K CA -0.358 55.907 56.287 -0.037 0.000 0.834 121 K CB 1.327 33.799 32.500 -0.047 0.000 1.102 121 K HN 0.442 nan 8.250 nan 0.000 0.431 122 L N 6.059 127.265 121.223 -0.030 0.000 2.287 122 L HA 0.417 4.759 4.340 0.002 0.000 0.280 122 L C -0.259 176.634 176.870 0.039 0.000 1.055 122 L CA -0.593 54.246 54.840 -0.001 0.000 0.863 122 L CB 0.099 42.198 42.059 0.068 0.000 1.245 122 L HN 0.497 nan 8.230 nan 0.000 0.432 123 I N 3.012 123.606 120.570 0.041 0.000 2.662 123 I HA 0.097 4.268 4.170 0.002 0.000 0.291 123 I C 0.770 176.952 176.117 0.108 0.000 1.046 123 I CA -0.523 60.809 61.300 0.053 0.000 1.361 123 I CB 0.355 38.380 38.000 0.042 0.000 1.429 123 I HN 0.589 nan 8.210 nan 0.000 0.558 124 N N 5.377 124.118 118.700 0.069 0.000 2.698 124 N HA -0.249 4.493 4.740 0.002 0.000 0.258 124 N C -0.049 175.520 175.510 0.098 0.000 0.978 124 N CA 0.872 53.963 53.050 0.068 0.000 0.777 124 N CB -1.050 37.469 38.487 0.054 0.000 0.907 124 N HN 0.791 nan 8.380 nan 0.000 0.543 125 N N -2.409 116.352 118.700 0.102 0.000 2.778 125 N HA -0.262 4.479 4.740 0.002 0.000 0.249 125 N C 0.025 175.635 175.510 0.166 0.000 1.069 125 N CA 0.871 53.981 53.050 0.100 0.000 0.831 125 N CB -1.554 36.961 38.487 0.046 0.000 1.142 125 N HN 0.496 nan 8.380 nan 0.000 0.573 126 F N 2.693 122.680 119.950 0.061 0.000 2.623 126 F HA 0.118 4.647 4.527 0.002 0.000 0.386 126 F C 0.500 176.356 175.800 0.094 0.000 1.068 126 F CA 0.035 58.110 58.000 0.125 0.000 1.265 126 F CB 0.395 39.450 39.000 0.091 0.000 1.026 126 F HN 0.032 nan 8.300 nan 0.000 0.568 127 D N 7.298 127.760 120.400 0.104 0.000 2.478 127 D HA 0.115 4.757 4.640 0.002 0.000 0.240 127 D C 0.881 177.040 176.300 -0.234 0.000 1.364 127 D CA -0.487 53.550 54.000 0.062 0.000 0.987 127 D CB 0.627 41.367 40.800 -0.100 0.000 1.328 127 D HN 0.466 nan 8.370 nan 0.000 0.584 128 I N 2.753 123.375 120.570 0.087 0.000 2.181 128 I HA -0.276 3.896 4.170 0.002 0.000 0.247 128 I C 1.064 177.048 176.117 -0.221 0.000 1.081 128 I CA 1.635 62.884 61.300 -0.085 0.000 1.340 128 I CB -0.186 37.542 38.000 -0.454 0.000 1.036 128 I HN 0.500 nan 8.210 nan 0.000 0.417 129 D N 0.268 120.536 120.400 -0.220 0.000 2.116 129 D HA -0.222 4.419 4.640 0.002 0.000 0.193 129 D C 2.223 178.321 176.300 -0.337 0.000 0.998 129 D CA 1.202 55.079 54.000 -0.205 0.000 0.836 129 D CB -0.378 40.336 40.800 -0.143 0.000 0.951 129 D HN 0.375 nan 8.370 nan 0.000 0.449 130 R N -0.483 119.662 120.500 -0.592 0.000 2.261 130 R HA -0.174 4.167 4.340 0.002 0.000 0.236 130 R C 1.241 177.128 176.300 -0.688 0.000 1.141 130 R CA 0.957 56.628 56.100 -0.715 0.000 1.001 130 R CB -0.162 29.548 30.300 -0.982 0.000 0.866 130 R HN 0.384 nan 8.270 nan 0.000 0.468 131 Y N -1.001 119.169 120.300 -0.217 0.000 2.458 131 Y HA 0.142 4.694 4.550 0.002 0.000 0.256 131 Y C 0.551 176.397 175.900 -0.089 0.000 1.159 131 Y CA -0.909 57.070 58.100 -0.202 0.000 1.261 131 Y CB 0.178 38.347 38.460 -0.485 0.000 1.119 131 Y HN -0.188 nan 8.280 nan 0.000 0.524 132 V N -0.611 119.300 119.914 -0.005 0.000 2.427 132 V HA 0.528 4.649 4.120 0.002 0.000 0.268 132 V C 0.037 176.160 176.094 0.048 0.000 1.046 132 V CA -0.016 62.303 62.300 0.031 0.000 0.970 132 V CB 0.911 32.735 31.823 0.002 0.000 1.001 132 V HN 0.176 nan 8.190 nan 0.000 0.476 133 T N 5.399 120.005 114.554 0.087 0.000 2.926 133 T HA 0.644 4.996 4.350 0.002 0.000 0.289 133 T C -0.781 173.955 174.700 0.061 0.000 1.054 133 T CA -0.732 61.414 62.100 0.077 0.000 1.015 133 T CB 1.404 70.336 68.868 0.107 0.000 1.167 133 T HN 0.660 nan 8.240 nan 0.000 0.526 134 L N 3.666 124.918 121.223 0.048 0.000 2.349 134 L HA 0.390 4.731 4.340 0.002 0.000 0.275 134 L C 0.343 177.234 176.870 0.035 0.000 1.115 134 L CA -0.030 54.835 54.840 0.041 0.000 0.820 134 L CB 0.859 42.941 42.059 0.038 0.000 1.135 134 L HN 0.708 nan 8.230 nan 0.000 0.445 135 D N 2.494 122.914 120.400 0.033 0.000 2.398 135 D HA 0.062 4.704 4.640 0.002 0.000 0.247 135 D C 1.364 177.674 176.300 0.017 0.000 1.227 135 D CA -0.537 53.477 54.000 0.023 0.000 0.980 135 D CB 0.830 41.643 40.800 0.022 0.000 1.106 135 D HN 0.216 nan 8.370 nan 0.000 0.493 136 V N 0.647 120.566 119.914 0.008 0.000 2.332 136 V HA -0.249 3.873 4.120 0.002 0.000 0.248 136 V C 2.208 178.308 176.094 0.010 0.000 1.055 136 V CA 1.851 64.153 62.300 0.002 0.000 1.038 136 V CB -0.407 31.413 31.823 -0.004 0.000 0.651 136 V HN 0.457 nan 8.190 nan 0.000 0.450 137 E N -0.257 119.952 120.200 0.015 0.000 2.072 137 E HA -0.239 4.113 4.350 0.002 0.000 0.191 137 E C 2.059 178.676 176.600 0.029 0.000 0.985 137 E CA 1.248 57.660 56.400 0.021 0.000 0.801 137 E CB -0.334 29.379 29.700 0.021 0.000 0.750 137 E HN 0.705 nan 8.360 nan 0.000 0.452 138 E N 1.133 121.352 120.200 0.031 0.000 2.077 138 E HA -0.133 4.219 4.350 0.002 0.000 0.193 138 E C 2.112 178.739 176.600 0.045 0.000 0.989 138 E CA 0.934 57.357 56.400 0.039 0.000 0.800 138 E CB -0.015 29.708 29.700 0.039 0.000 0.746 138 E HN 0.109 nan 8.360 nan 0.000 0.452 139 K N 0.165 120.589 120.400 0.039 0.000 2.026 139 K HA -0.141 4.180 4.320 0.002 0.000 0.208 139 K C 2.129 178.768 176.600 0.064 0.000 1.048 139 K CA 1.666 57.980 56.287 0.045 0.000 0.929 139 K CB -0.033 32.479 32.500 0.019 0.000 0.713 139 K HN 0.081 nan 8.250 nan 0.000 0.439 140 T N 0.857 115.438 114.554 0.044 0.000 2.684 140 T HA -0.170 4.181 4.350 0.002 0.000 0.267 140 T C 1.602 176.357 174.700 0.091 0.000 1.036 140 T CA 1.439 63.576 62.100 0.062 0.000 1.148 140 T CB -0.200 68.689 68.868 0.035 0.000 0.863 140 T HN 0.368 nan 8.240 nan 0.000 0.436 141 E N 0.469 120.707 120.200 0.063 0.000 2.049 141 E HA -0.125 4.226 4.350 0.002 0.000 0.198 141 E C 2.216 178.847 176.600 0.051 0.000 1.007 141 E CA 1.104 57.535 56.400 0.052 0.000 0.809 141 E CB -0.248 29.480 29.700 0.046 0.000 0.749 141 E HN 0.404 nan 8.360 nan 0.000 0.450 142 L N -0.055 121.205 121.223 0.062 0.000 2.083 142 L HA -0.170 4.171 4.340 0.002 0.000 0.209 142 L C 2.400 179.283 176.870 0.022 0.000 1.083 142 L CA 0.725 55.595 54.840 0.050 0.000 0.752 142 L CB -0.365 41.733 42.059 0.065 0.000 0.899 142 L HN 0.196 nan 8.230 nan 0.000 0.433 143 F N 1.330 121.236 119.950 -0.074 0.000 2.134 143 F HA -0.235 4.295 4.527 0.004 0.000 0.299 143 F C 2.108 177.811 175.800 -0.161 0.000 1.097 143 F CA 1.943 59.859 58.000 -0.139 0.000 1.264 143 F CB -0.418 38.470 39.000 -0.187 0.000 1.001 143 F HN 0.117 nan 8.300 nan 0.000 0.479 144 N N -0.464 118.172 118.700 -0.106 0.000 2.166 144 N HA -0.175 4.567 4.740 0.002 0.000 0.186 144 N C 1.853 177.237 175.510 -0.210 0.000 1.019 144 N CA 1.298 54.244 53.050 -0.173 0.000 0.856 144 N CB -0.217 38.252 38.487 -0.030 0.000 0.993 144 N HN 0.151 nan 8.380 nan 0.000 0.426 145 V N 0.686 120.515 119.914 -0.141 0.000 2.261 145 V HA -0.213 3.908 4.120 0.002 0.000 0.246 145 V C 2.242 178.195 176.094 -0.235 0.000 1.047 145 V CA 1.391 63.616 62.300 -0.125 0.000 1.015 145 V CB -0.498 31.307 31.823 -0.030 0.000 0.642 145 V HN 0.151 nan 8.190 nan 0.000 0.446 146 V N -0.226 119.513 119.914 -0.292 0.000 2.324 146 V HA -0.272 3.849 4.120 0.002 0.000 0.250 146 V C 2.405 178.232 176.094 -0.444 0.000 1.060 146 V CA 2.089 64.174 62.300 -0.359 0.000 1.042 146 V CB -0.618 30.966 31.823 -0.399 0.000 0.650 146 V HN 0.419 nan 8.190 nan 0.000 0.450 147 V N 0.969 120.537 119.914 -0.578 0.000 2.295 147 V HA -0.243 3.879 4.120 0.002 0.000 0.246 147 V C 2.680 178.609 176.094 -0.275 0.000 1.049 147 V CA 2.359 64.381 62.300 -0.464 0.000 1.024 147 V CB -0.826 30.725 31.823 -0.455 0.000 0.648 147 V HN 0.790 nan 8.190 nan 0.000 0.447 148 S N -0.098 115.462 115.700 -0.234 0.000 2.402 148 S HA -0.122 4.350 4.470 0.002 0.000 0.229 148 S C 1.964 176.448 174.600 -0.193 0.000 1.021 148 S CA 1.338 59.435 58.200 -0.172 0.000 0.974 148 S CB -0.627 62.499 63.200 -0.124 0.000 0.800 148 S HN 0.488 nan 8.310 nan 0.000 0.484 149 L N 1.010 122.078 121.223 -0.259 0.000 1.994 149 L HA -0.054 4.287 4.340 0.002 0.000 0.208 149 L C 2.662 179.405 176.870 -0.213 0.000 1.071 149 L CA 1.564 56.223 54.840 -0.301 0.000 0.745 149 L CB -0.656 41.096 42.059 -0.511 0.000 0.892 149 L HN 0.292 nan 8.230 nan 0.000 0.431 150 I N -0.559 119.881 120.570 -0.217 0.000 2.264 150 I HA -0.317 3.854 4.170 0.002 0.000 0.248 150 I C 2.725 178.790 176.117 -0.087 0.000 1.111 150 I CA 1.382 62.606 61.300 -0.127 0.000 1.382 150 I CB -0.350 37.571 38.000 -0.132 0.000 1.060 150 I HN 0.260 nan 8.210 nan 0.000 0.418 151 R N 0.830 121.259 120.500 -0.117 0.000 2.057 151 R HA -0.008 4.333 4.340 0.002 0.000 0.229 151 R C 2.547 178.760 176.300 -0.145 0.000 1.136 151 R CA 1.257 57.296 56.100 -0.101 0.000 0.952 151 R CB -0.594 29.647 30.300 -0.098 0.000 0.848 151 R HN 0.293 nan 8.270 nan 0.000 0.430 152 A N 0.804 123.492 122.820 -0.220 0.000 1.917 152 A HA -0.187 4.134 4.320 0.002 0.000 0.219 152 A C 1.216 178.434 177.584 -0.610 0.000 1.182 152 A CA 1.425 53.200 52.037 -0.437 0.000 0.633 152 A CB -0.523 18.140 19.000 -0.561 0.000 0.819 152 A HN 0.440 nan 8.150 nan 0.000 0.448 153 Y N -0.696 119.510 120.300 -0.156 0.000 2.584 153 Y HA 0.228 4.779 4.550 0.003 0.000 0.254 153 Y C 0.812 176.670 175.900 -0.070 0.000 1.177 153 Y CA 0.246 58.278 58.100 -0.113 0.000 1.216 153 Y CB -0.365 37.977 38.460 -0.197 0.000 1.172 153 Y HN 0.179 nan 8.280 nan 0.000 0.529 154 T N 1.557 116.125 114.554 0.023 0.000 3.549 154 T HA -0.238 4.114 4.350 0.002 0.000 0.398 154 T C -0.058 174.686 174.700 0.074 0.000 0.766 154 T CA 0.343 62.464 62.100 0.036 0.000 2.007 154 T CB -1.757 67.124 68.868 0.021 0.000 1.727 154 T HN 0.267 nan 8.240 nan 0.000 0.693 155 L N 1.302 122.576 121.223 0.085 0.000 2.369 155 L HA 0.150 4.492 4.340 0.002 0.000 0.279 155 L C 1.806 178.788 176.870 0.187 0.000 1.108 155 L CA -0.063 54.841 54.840 0.107 0.000 0.852 155 L CB 0.520 42.627 42.059 0.080 0.000 1.169 155 L HN 0.404 nan 8.230 nan 0.000 0.452 156 Q N 2.411 122.271 119.800 0.100 0.000 2.432 156 Q HA -0.015 4.327 4.340 0.002 0.000 0.205 156 Q C -0.243 175.695 176.000 -0.103 0.000 0.945 156 Q CA 0.415 56.284 55.803 0.111 0.000 0.924 156 Q CB 0.206 29.008 28.738 0.107 0.000 1.016 156 Q HN 0.866 nan 8.270 nan 0.000 0.503 157 N N -2.439 115.958 118.700 -0.505 0.000 3.355 157 N HA 0.013 4.754 4.740 0.002 0.000 0.238 157 N C -0.332 174.489 175.510 -1.149 0.000 1.466 157 N CA -0.651 51.690 53.050 -1.181 0.000 0.882 157 N CB -0.141 38.039 38.487 -0.512 0.000 1.406 157 N HN -0.081 nan 8.380 nan 0.000 0.500 158 I N -0.370 119.620 120.570 -0.967 0.000 2.493 158 I HA 0.009 4.180 4.170 0.002 0.000 0.254 158 I C 0.967 176.979 176.117 -0.174 0.000 1.160 158 I CA 0.956 61.964 61.300 -0.486 0.000 1.445 158 I CB -0.128 37.726 38.000 -0.244 0.000 1.086 158 I HN 0.537 nan 8.210 nan 0.000 0.433 159 F N 0.882 120.710 119.950 -0.203 0.000 2.146 159 F HA -0.259 4.269 4.527 0.002 0.000 0.298 159 F C 2.171 177.977 175.800 0.009 0.000 1.096 159 F CA 0.954 58.963 58.000 0.014 0.000 1.275 159 F CB -0.204 38.803 39.000 0.012 0.000 1.008 159 F HN 0.132 nan 8.300 nan 0.000 0.480 160 D N 0.268 120.741 120.400 0.122 0.000 2.144 160 D HA -0.164 4.477 4.640 0.002 0.000 0.199 160 D C 2.042 178.398 176.300 0.093 0.000 0.984 160 D CA 0.840 54.895 54.000 0.091 0.000 0.834 160 D CB -0.563 40.261 40.800 0.040 0.000 0.955 160 D HN 0.161 nan 8.370 nan 0.000 0.465 161 L N -0.121 121.111 121.223 0.014 0.000 2.017 161 L HA -0.182 4.159 4.340 0.002 0.000 0.208 161 L C 2.009 178.954 176.870 0.125 0.000 1.073 161 L CA 1.607 56.466 54.840 0.032 0.000 0.745 161 L CB -0.818 41.227 42.059 -0.023 0.000 0.894 161 L HN -0.036 nan 8.230 nan 0.000 0.432 162 Y N 0.572 120.915 120.300 0.072 0.000 2.128 162 Y HA -0.253 4.299 4.550 0.002 0.000 0.284 162 Y C 2.563 178.475 175.900 0.020 0.000 1.154 162 Y CA 1.467 59.578 58.100 0.019 0.000 1.149 162 Y CB -1.036 37.373 38.460 -0.084 0.000 0.976 162 Y HN 0.318 nan 8.280 nan 0.000 0.505 163 D N -0.805 119.713 120.400 0.196 0.000 2.104 163 D HA -0.215 4.427 4.640 0.002 0.000 0.194 163 D C 2.140 178.501 176.300 0.101 0.000 0.994 163 D CA 1.220 55.287 54.000 0.111 0.000 0.830 163 D CB -0.869 39.992 40.800 0.102 0.000 0.959 163 D HN 0.306 nan 8.370 nan 0.000 0.452 164 F N 1.316 121.266 119.950 0.000 0.000 2.161 164 F HA -0.182 4.345 4.527 0.001 0.000 0.300 164 F C 2.053 177.838 175.800 -0.025 0.000 1.089 164 F CA 1.029 58.996 58.000 -0.056 0.000 1.282 164 F CB -0.006 38.920 39.000 -0.123 0.000 1.010 164 F HN -0.115 nan 8.300 nan 0.000 0.485 165 I N 0.126 120.824 120.570 0.214 0.000 2.315 165 I HA -0.231 3.941 4.170 0.002 0.000 0.248 165 I C 1.969 178.096 176.117 0.017 0.000 1.117 165 I CA 1.204 62.592 61.300 0.146 0.000 1.404 165 I CB -1.351 36.773 38.000 0.206 0.000 1.071 165 I HN 0.125 nan 8.210 nan 0.000 0.419 166 D N 0.966 121.369 120.400 0.006 0.000 2.123 166 D HA -0.197 4.444 4.640 0.002 0.000 0.196 166 D C 2.162 178.412 176.300 -0.083 0.000 0.992 166 D CA 1.346 55.325 54.000 -0.035 0.000 0.833 166 D CB 0.071 40.852 40.800 -0.031 0.000 0.954 166 D HN 0.416 nan 8.370 nan 0.000 0.455 167 E N -0.336 119.774 120.200 -0.150 0.000 2.021 167 E HA -0.038 4.313 4.350 0.002 0.000 0.189 167 E C 0.943 177.397 176.600 -0.242 0.000 0.980 167 E CA 0.763 57.041 56.400 -0.204 0.000 0.803 167 E CB 0.086 29.628 29.700 -0.264 0.000 0.766 167 E HN 0.218 nan 8.360 nan 0.000 0.449 168 N N -0.680 117.784 118.700 -0.393 0.000 2.203 168 N HA 0.096 4.838 4.740 0.002 0.000 0.207 168 N C 1.112 176.595 175.510 -0.046 0.000 1.130 168 N CA 0.277 53.144 53.050 -0.305 0.000 0.861 168 N CB 1.077 39.221 38.487 -0.572 0.000 1.005 168 N HN 0.089 nan 8.380 nan 0.000 0.507 169 G N 1.653 110.443 108.800 -0.016 0.000 2.505 169 G HA2 -0.308 3.653 3.960 0.002 0.000 0.220 169 G HA3 -0.308 3.653 3.960 0.002 0.000 0.220 169 G C 1.294 176.250 174.900 0.093 0.000 1.145 169 G CA 0.889 46.053 45.100 0.106 0.000 0.761 169 G HN 0.380 nan 8.290 nan 0.000 0.571 170 E N -0.146 120.058 120.200 0.006 0.000 2.106 170 E HA -0.084 4.267 4.350 0.002 0.000 0.192 170 E C 2.684 179.245 176.600 -0.065 0.000 0.984 170 E CA 1.248 57.637 56.400 -0.017 0.000 0.806 170 E CB -0.392 29.285 29.700 -0.038 0.000 0.750 170 E HN 0.332 nan 8.360 nan 0.000 0.458 171 T N 0.542 115.000 114.554 -0.161 0.000 2.737 171 T HA -0.187 4.165 4.350 0.002 0.000 0.269 171 T C 1.077 175.519 174.700 -0.430 0.000 1.040 171 T CA 1.397 63.269 62.100 -0.380 0.000 1.142 171 T CB -0.254 68.208 68.868 -0.676 0.000 0.861 171 T HN 0.301 nan 8.240 nan 0.000 0.456 172 Y N -0.155 120.175 120.300 0.051 0.000 2.467 172 Y HA 0.442 4.993 4.550 0.001 0.000 0.250 172 Y C 1.732 177.661 175.900 0.048 0.000 1.155 172 Y CA -0.288 57.851 58.100 0.065 0.000 1.249 172 Y CB 0.325 38.848 38.460 0.106 0.000 1.146 172 Y HN 0.264 nan 8.280 nan 0.000 0.524 173 G N 0.997 109.873 108.800 0.125 0.000 2.147 173 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 173 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 173 G C -0.336 174.623 174.900 0.098 0.000 1.005 173 G CA -0.047 45.106 45.100 0.088 0.000 0.713 173 G HN 0.273 nan 8.290 nan 0.000 0.515 174 L N 0.087 121.384 121.223 0.124 0.000 2.333 174 L HA 0.853 5.195 4.340 0.002 0.000 0.269 174 L C 0.422 177.346 176.870 0.091 0.000 1.010 174 L CA -0.742 54.167 54.840 0.116 0.000 0.818 174 L CB 2.344 44.495 42.059 0.153 0.000 1.306 174 L HN 0.235 nan 8.230 nan 0.000 0.430 175 T N -0.579 114.024 114.554 0.081 0.000 2.883 175 T HA 0.382 4.733 4.350 0.002 0.000 0.301 175 T C 1.091 175.836 174.700 0.076 0.000 1.158 175 T CA -0.760 61.375 62.100 0.059 0.000 1.007 175 T CB 1.981 70.868 68.868 0.032 0.000 1.186 175 T HN 0.189 nan 8.240 nan 0.000 0.499 176 I N 1.628 122.225 120.570 0.045 0.000 2.068 176 I HA -0.226 3.946 4.170 0.002 0.000 0.238 176 I C 2.237 178.381 176.117 0.045 0.000 1.046 176 I CA 1.718 63.035 61.300 0.029 0.000 1.306 176 I CB -1.543 36.379 38.000 -0.131 0.000 1.023 176 I HN 0.627 nan 8.210 nan 0.000 0.399 177 N N 0.677 119.379 118.700 0.003 0.000 2.192 177 N HA -0.185 4.556 4.740 0.002 0.000 0.188 177 N C 1.781 177.318 175.510 0.046 0.000 1.013 177 N CA 0.947 54.005 53.050 0.014 0.000 0.863 177 N CB -0.539 37.941 38.487 -0.011 0.000 0.990 177 N HN 0.222 nan 8.380 nan 0.000 0.430 178 L N 0.489 121.744 121.223 0.054 0.000 2.072 178 L HA -0.011 4.331 4.340 0.002 0.000 0.205 178 L C 2.092 179.015 176.870 0.089 0.000 1.079 178 L CA 0.949 55.827 54.840 0.063 0.000 0.752 178 L CB -0.655 41.440 42.059 0.060 0.000 0.906 178 L HN -0.090 nan 8.230 nan 0.000 0.436 179 V N 0.354 120.339 119.914 0.118 0.000 2.252 179 V HA -0.358 3.764 4.120 0.002 0.000 0.249 179 V C 2.367 178.552 176.094 0.152 0.000 1.056 179 V CA 1.987 64.373 62.300 0.144 0.000 1.022 179 V CB -0.809 31.135 31.823 0.202 0.000 0.641 179 V HN 0.520 nan 8.190 nan 0.000 0.445 180 N N -0.013 118.790 118.700 0.171 0.000 2.094 180 N HA -0.233 4.508 4.740 0.002 0.000 0.191 180 N C 1.891 177.461 175.510 0.100 0.000 1.023 180 N CA 1.873 55.012 53.050 0.149 0.000 0.857 180 N CB -0.391 38.170 38.487 0.123 0.000 1.013 180 N HN 0.695 nan 8.380 nan 0.000 0.426 181 E N 0.507 120.754 120.200 0.078 0.000 2.106 181 E HA -0.076 4.276 4.350 0.002 0.000 0.192 181 E C 1.700 178.336 176.600 0.059 0.000 0.984 181 E CA 0.582 57.016 56.400 0.057 0.000 0.806 181 E CB 0.205 29.932 29.700 0.046 0.000 0.750 181 E HN 0.036 nan 8.360 nan 0.000 0.458 182 V N 2.293 122.255 119.914 0.080 0.000 2.307 182 V HA -0.223 3.899 4.120 0.002 0.000 0.245 182 V C 2.403 178.564 176.094 0.111 0.000 1.045 182 V CA 1.821 64.180 62.300 0.098 0.000 1.024 182 V CB -0.497 31.399 31.823 0.122 0.000 0.651 182 V HN 0.509 nan 8.190 nan 0.000 0.449 183 I N -0.727 119.921 120.570 0.130 0.000 3.684 183 I HA 0.349 4.521 4.170 0.002 0.000 0.304 183 I C 1.077 177.226 176.117 0.055 0.000 1.278 183 I CA -0.061 61.314 61.300 0.126 0.000 1.272 183 I CB -0.566 37.532 38.000 0.163 0.000 1.029 183 I HN 0.130 nan 8.210 nan 0.000 0.458 184 A N 1.675 124.520 122.820 0.043 0.000 2.531 184 A HA 0.395 4.716 4.320 0.002 0.000 0.236 184 A C 1.569 179.145 177.584 -0.012 0.000 1.062 184 A CA 0.700 52.752 52.037 0.026 0.000 0.760 184 A CB -0.494 18.522 19.000 0.027 0.000 0.995 184 A HN 1.101 nan 8.150 nan 0.000 0.501 185 G N 1.280 110.077 108.800 -0.005 0.000 2.168 185 G HA2 -0.265 3.697 3.960 0.002 0.000 0.263 185 G HA3 -0.265 3.697 3.960 0.002 0.000 0.263 185 G C 0.413 175.284 174.900 -0.049 0.000 0.977 185 G CA 0.931 46.016 45.100 -0.024 0.000 0.659 185 G HN 0.865 nan 8.290 nan 0.000 0.533 186 K N -0.024 120.346 120.400 -0.049 0.000 2.826 186 K HA 0.185 4.507 4.320 0.002 0.000 0.206 186 K C 1.879 178.507 176.600 0.047 0.000 1.116 186 K CA 0.570 56.814 56.287 -0.072 0.000 1.045 186 K CB 0.472 32.767 32.500 -0.342 0.000 0.758 186 K HN 0.380 nan 8.250 nan 0.000 0.465 187 T N -2.743 111.847 114.554 0.060 0.000 2.904 187 T HA -0.080 4.271 4.350 0.002 0.000 0.267 187 T C 2.039 176.800 174.700 0.101 0.000 1.059 187 T CA 1.304 63.459 62.100 0.092 0.000 1.137 187 T CB -0.178 68.741 68.868 0.086 0.000 0.879 187 T HN 0.255 nan 8.240 nan 0.000 0.467 188 G N 0.339 109.189 108.800 0.084 0.000 2.418 188 G HA2 -0.123 3.838 3.960 0.002 0.000 0.217 188 G HA3 -0.123 3.838 3.960 0.002 0.000 0.217 188 G C 1.234 176.195 174.900 0.102 0.000 1.158 188 G CA 0.554 45.694 45.100 0.066 0.000 0.771 188 G HN 0.443 nan 8.290 nan 0.000 0.545 189 F N 0.985 120.924 119.950 -0.018 0.000 2.163 189 F HA 0.089 4.617 4.527 0.002 0.000 0.297 189 F C 2.688 178.482 175.800 -0.010 0.000 1.094 189 F CA 0.767 58.773 58.000 0.009 0.000 1.290 189 F CB -0.078 38.939 39.000 0.029 0.000 1.017 189 F HN -0.021 nan 8.300 nan 0.000 0.483 190 M N 0.143 119.890 119.600 0.244 0.000 2.108 190 M HA -0.233 4.248 4.480 0.002 0.000 0.261 190 M C 2.213 178.391 176.300 -0.205 0.000 1.066 190 M CA 1.741 56.990 55.300 -0.086 0.000 1.107 190 M CB -1.293 31.291 32.600 -0.027 0.000 1.356 190 M HN 0.107 nan 8.290 nan 0.000 0.406 191 K N 0.322 120.734 120.400 0.020 0.000 2.211 191 K HA -0.099 4.223 4.320 0.002 0.000 0.203 191 K C 1.753 178.369 176.600 0.027 0.000 1.050 191 K CA 0.832 57.162 56.287 0.071 0.000 0.945 191 K CB -0.171 32.377 32.500 0.080 0.000 0.732 191 K HN 0.047 nan 8.250 nan 0.000 0.451 192 L N 1.002 122.228 121.223 0.005 0.000 1.994 192 L HA -0.089 4.252 4.340 0.002 0.000 0.208 192 L C 2.081 178.945 176.870 -0.011 0.000 1.071 192 L CA 1.602 56.431 54.840 -0.018 0.000 0.745 192 L CB -0.938 41.069 42.059 -0.087 0.000 0.892 192 L HN 0.248 nan 8.230 nan 0.000 0.431 193 L N -1.959 119.236 121.223 -0.047 0.000 1.970 193 L HA -0.270 4.072 4.340 0.002 0.000 0.212 193 L C 2.481 179.301 176.870 -0.083 0.000 1.071 193 L CA 1.328 56.096 54.840 -0.120 0.000 0.751 193 L CB -0.775 41.120 42.059 -0.274 0.000 0.889 193 L HN 0.122 nan 8.230 nan 0.000 0.432 194 F N 0.217 120.201 119.950 0.057 0.000 2.126 194 F HA -0.228 4.300 4.527 0.001 0.000 0.299 194 F C 2.386 178.233 175.800 0.077 0.000 1.096 194 F CA 1.018 59.049 58.000 0.052 0.000 1.255 194 F CB -1.083 37.937 39.000 0.032 0.000 0.997 194 F HN 0.125 nan 8.300 nan 0.000 0.479 195 D N 0.089 120.612 120.400 0.205 0.000 2.106 195 D HA -0.160 4.481 4.640 0.002 0.000 0.191 195 D C 2.572 178.974 176.300 0.171 0.000 0.997 195 D CA 1.661 55.749 54.000 0.148 0.000 0.834 195 D CB -1.000 39.843 40.800 0.072 0.000 0.956 195 D HN 0.315 nan 8.370 nan 0.000 0.448 196 G N 0.616 109.483 108.800 0.112 0.000 2.459 196 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 196 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 196 G C 1.737 176.697 174.900 0.101 0.000 1.183 196 G CA 1.651 46.801 45.100 0.083 0.000 0.776 196 G HN 0.419 nan 8.290 nan 0.000 0.552 197 A N 0.074 122.970 122.820 0.126 0.000 1.892 197 A HA -0.131 4.190 4.320 0.002 0.000 0.218 197 A C 2.214 179.877 177.584 0.133 0.000 1.188 197 A CA 1.934 54.046 52.037 0.124 0.000 0.631 197 A CB -0.854 18.253 19.000 0.179 0.000 0.822 197 A HN 0.526 nan 8.150 nan 0.000 0.447 198 Y N 1.249 121.592 120.300 0.072 0.000 2.081 198 Y HA -0.332 4.221 4.550 0.004 0.000 0.280 198 Y C 2.754 178.671 175.900 0.027 0.000 1.163 198 Y CA 2.699 60.826 58.100 0.045 0.000 1.135 198 Y CB -0.346 38.142 38.460 0.046 0.000 0.970 198 Y HN 0.610 nan 8.280 nan 0.000 0.498 199 Q N -0.636 119.247 119.800 0.139 0.000 2.378 199 Q HA -0.090 4.251 4.340 0.002 0.000 0.205 199 Q C 2.051 178.031 176.000 -0.035 0.000 0.954 199 Q CA 0.872 56.692 55.803 0.028 0.000 0.901 199 Q CB -0.219 28.602 28.738 0.138 0.000 0.981 199 Q HN 0.268 nan 8.270 nan 0.000 0.483 200 R N 2.277 122.768 120.500 -0.016 0.000 2.062 200 R HA -0.102 4.240 4.340 0.002 0.000 0.231 200 R C 2.372 178.636 176.300 -0.060 0.000 1.136 200 R CA 2.251 58.335 56.100 -0.026 0.000 0.948 200 R CB -0.884 29.412 30.300 -0.007 0.000 0.845 200 R HN 0.408 nan 8.270 nan 0.000 0.430 201 S N -0.423 115.225 115.700 -0.087 0.000 2.440 201 S HA -0.135 4.337 4.470 0.002 0.000 0.238 201 S C 1.806 176.324 174.600 -0.137 0.000 1.010 201 S CA 1.343 59.480 58.200 -0.104 0.000 0.972 201 S CB -0.191 62.937 63.200 -0.120 0.000 0.774 201 S HN 0.376 nan 8.310 nan 0.000 0.501 202 K N 0.823 121.115 120.400 -0.179 0.000 2.426 202 K HA 0.221 4.543 4.320 0.002 0.000 0.193 202 K C 2.228 178.774 176.600 -0.089 0.000 1.028 202 K CA 0.139 56.325 56.287 -0.167 0.000 1.047 202 K CB 0.043 32.407 32.500 -0.227 0.000 0.821 202 K HN 0.473 nan 8.250 nan 0.000 0.513 203 R N -0.372 120.088 120.500 -0.067 0.000 2.312 203 R HA 0.095 4.436 4.340 0.002 0.000 0.205 203 R C -0.036 176.243 176.300 -0.035 0.000 0.904 203 R CA 0.805 56.881 56.100 -0.041 0.000 1.052 203 R CB 0.502 30.784 30.300 -0.030 0.000 1.014 203 R HN 0.173 nan 8.270 nan 0.000 0.503 204 G N 0.000 108.775 108.800 -0.041 0.000 5.446 204 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 204 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 204 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925