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 1uzl_1_A DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE ECDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLSADXXXX XMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI GSVSGSWGXX XQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT DMTRALDERI QQGALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGMGH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.607 177.584 0.038 0.000 1.274 9 A CA 0.000 52.054 52.037 0.028 0.000 0.836 9 A CB 0.000 19.013 19.000 0.021 0.000 0.831 10 K N 2.162 122.589 120.400 0.045 0.000 2.379 10 K HA 0.430 4.620 4.320 -0.218 0.000 0.284 10 K C -2.213 174.422 176.600 0.058 0.000 1.044 10 K CA -1.178 55.145 56.287 0.061 0.000 0.974 10 K CB 0.310 32.849 32.500 0.066 0.000 0.962 10 K HN 0.363 nan 8.250 nan 0.000 0.474 11 P HA 0.053 nan 4.420 nan 0.000 0.265 11 P C -2.503 174.833 177.300 0.060 0.000 1.187 11 P CA -0.805 62.325 63.100 0.050 0.000 0.766 11 P CB -0.027 31.701 31.700 0.048 0.000 0.820 12 P HA 0.044 nan 4.420 nan 0.000 0.266 12 P C -0.442 176.908 177.300 0.083 0.000 1.195 12 P CA -0.108 63.032 63.100 0.067 0.000 0.768 12 P CB 0.209 31.932 31.700 0.038 0.000 0.838 13 F N 3.805 123.749 119.950 -0.009 0.000 2.529 13 F HA 0.213 4.609 4.527 -0.218 0.000 0.365 13 F C -0.354 175.430 175.800 -0.027 0.000 1.102 13 F CA 0.252 58.242 58.000 -0.016 0.000 1.271 13 F CB 0.499 39.474 39.000 -0.040 0.000 1.120 13 F HN 0.002 nan 8.300 nan 0.000 0.579 14 V N 5.633 125.005 119.914 -0.904 0.000 2.487 14 V HA 0.202 4.192 4.120 -0.218 0.000 0.298 14 V C -0.245 175.271 176.094 -0.964 0.000 1.028 14 V CA -0.965 60.940 62.300 -0.659 0.000 0.860 14 V CB 1.432 32.987 31.823 -0.447 0.000 0.991 14 V HN 0.810 nan 8.190 nan 0.000 0.427 15 S N 6.189 121.702 115.700 -0.312 0.000 2.443 15 S HA 0.308 4.647 4.470 -0.218 0.000 0.284 15 S C 0.099 174.722 174.600 0.038 0.000 1.206 15 S CA -0.565 57.678 58.200 0.071 0.000 1.074 15 S CB -0.291 63.038 63.200 0.215 0.000 0.963 15 S HN 0.574 nan 8.310 nan 0.000 0.501 16 R N 2.918 123.540 120.500 0.204 0.000 2.486 16 R HA 0.293 4.502 4.340 -0.218 0.000 0.286 16 R C 0.146 176.446 176.300 -0.000 0.000 0.999 16 R CA -0.495 55.581 56.100 -0.040 0.000 0.993 16 R CB 1.333 31.492 30.300 -0.235 0.000 1.084 16 R HN 0.626 nan 8.270 nan 0.000 0.487 17 S N 1.286 116.968 115.700 -0.030 0.000 2.465 17 S HA 0.200 4.539 4.470 -0.218 0.000 0.280 17 S C -0.249 174.327 174.600 -0.040 0.000 1.232 17 S CA -0.449 57.742 58.200 -0.014 0.000 1.066 17 S CB 0.082 63.274 63.200 -0.015 0.000 0.929 17 S HN 0.274 nan 8.310 nan 0.000 0.494 18 V N 6.540 126.434 119.914 -0.034 0.000 2.495 18 V HA 0.581 4.571 4.120 -0.218 0.000 0.298 18 V C -0.500 175.552 176.094 -0.069 0.000 1.031 18 V CA -0.870 61.391 62.300 -0.067 0.000 0.871 18 V CB 1.653 33.445 31.823 -0.052 0.000 0.988 18 V HN 0.812 nan 8.190 nan 0.000 0.432 19 L N 6.316 127.467 121.223 -0.120 0.000 2.356 19 L HA 0.723 4.932 4.340 -0.218 0.000 0.277 19 L C -0.706 176.094 176.870 -0.118 0.000 0.996 19 L CA -0.101 54.645 54.840 -0.156 0.000 0.822 19 L CB 1.939 43.798 42.059 -0.334 0.000 1.256 19 L HN 0.424 nan 8.230 nan 0.000 0.413 20 V N 3.654 123.522 119.914 -0.077 0.000 2.334 20 V HA 0.443 4.432 4.120 -0.218 0.000 0.281 20 V C 0.296 176.365 176.094 -0.041 0.000 1.016 20 V CA -0.458 61.812 62.300 -0.051 0.000 0.832 20 V CB 1.453 33.264 31.823 -0.020 0.000 0.999 20 V HN 0.879 nan 8.190 nan 0.000 0.439 21 T N 1.037 115.570 114.554 -0.035 0.000 2.907 21 T HA 0.501 4.720 4.350 -0.218 0.000 0.298 21 T C 1.047 175.750 174.700 0.005 0.000 1.017 21 T CA 0.354 62.446 62.100 -0.014 0.000 1.118 21 T CB 1.276 70.148 68.868 0.007 0.000 0.948 21 T HN 1.845 nan 8.240 nan 0.000 0.531 22 G N 1.554 110.361 108.800 0.012 0.000 2.366 22 G HA2 -0.077 3.752 3.960 -0.218 0.000 0.299 22 G HA3 -0.077 3.752 3.960 -0.218 0.000 0.299 22 G C 0.635 175.549 174.900 0.023 0.000 1.020 22 G CA -0.066 45.049 45.100 0.025 0.000 1.026 22 G HN 1.510 nan 8.290 nan 0.000 0.512 23 G N -0.277 108.536 108.800 0.021 0.000 3.502 23 G HA2 0.303 4.133 3.960 -0.218 0.000 0.267 23 G HA3 0.303 4.133 3.960 -0.218 0.000 0.267 23 G C 1.047 175.957 174.900 0.016 0.000 1.090 23 G CA 0.623 45.733 45.100 0.016 0.000 0.795 23 G HN 0.754 nan 8.290 nan 0.000 0.535 24 N N -0.186 118.526 118.700 0.020 0.000 2.236 24 N HA 0.118 4.727 4.740 -0.218 0.000 0.196 24 N C 0.473 175.979 175.510 -0.006 0.000 1.114 24 N CA -0.199 52.850 53.050 -0.001 0.000 0.859 24 N CB 0.774 39.252 38.487 -0.015 0.000 0.982 24 N HN 0.221 nan 8.380 nan 0.000 0.493 25 R N -0.708 119.795 120.500 0.005 0.000 2.680 25 R HA 0.432 4.641 4.340 -0.218 0.000 0.269 25 R C 0.294 176.599 176.300 0.008 0.000 1.026 25 R CA 0.124 56.226 56.100 0.003 0.000 0.889 25 R CB 1.471 31.774 30.300 0.005 0.000 1.241 25 R HN 0.088 nan 8.270 nan 0.000 0.463 26 G N 2.989 111.793 108.800 0.006 0.000 2.652 26 G HA2 -0.377 3.453 3.960 -0.218 0.000 0.318 26 G HA3 -0.377 3.453 3.960 -0.218 0.000 0.318 26 G C 0.952 175.860 174.900 0.013 0.000 1.295 26 G CA 0.647 45.752 45.100 0.008 0.000 0.999 26 G HN 0.609 nan 8.290 nan 0.000 0.548 27 I N 1.856 122.435 120.570 0.015 0.000 2.286 27 I HA -0.081 3.958 4.170 -0.218 0.000 0.248 27 I C 3.100 179.230 176.117 0.022 0.000 1.115 27 I CA 1.733 63.045 61.300 0.020 0.000 1.392 27 I CB -0.775 37.239 38.000 0.023 0.000 1.065 27 I HN 0.613 nan 8.210 nan 0.000 0.418 28 G N 1.075 109.888 108.800 0.021 0.000 2.440 28 G HA2 -0.276 3.553 3.960 -0.218 0.000 0.218 28 G HA3 -0.276 3.553 3.960 -0.218 0.000 0.218 28 G C 1.639 176.549 174.900 0.018 0.000 1.154 28 G CA 0.608 45.719 45.100 0.019 0.000 0.767 28 G HN 0.254 nan 8.290 nan 0.000 0.552 29 L N 1.408 122.641 121.223 0.015 0.000 2.017 29 L HA 0.118 4.327 4.340 -0.218 0.000 0.208 29 L C 3.084 179.965 176.870 0.018 0.000 1.073 29 L CA 2.247 57.095 54.840 0.013 0.000 0.745 29 L CB -0.792 41.271 42.059 0.006 0.000 0.894 29 L HN 0.236 nan 8.230 nan 0.000 0.432 30 A N -0.419 122.412 122.820 0.020 0.000 1.933 30 A HA -0.192 3.997 4.320 -0.218 0.000 0.218 30 A C 2.282 179.885 177.584 0.032 0.000 1.175 30 A CA 2.126 54.178 52.037 0.024 0.000 0.628 30 A CB -0.869 18.145 19.000 0.024 0.000 0.814 30 A HN 0.531 nan 8.150 nan 0.000 0.444 31 I N -0.420 120.169 120.570 0.033 0.000 2.163 31 I HA -0.268 3.772 4.170 -0.218 0.000 0.240 31 I C 3.009 179.153 176.117 0.045 0.000 1.081 31 I CA 1.091 62.415 61.300 0.040 0.000 1.353 31 I CB -0.389 37.630 38.000 0.032 0.000 1.054 31 I HN 0.355 nan 8.210 nan 0.000 0.407 32 A N 0.140 122.982 122.820 0.036 0.000 1.908 32 A HA -0.262 3.928 4.320 -0.218 0.000 0.218 32 A C 2.239 179.853 177.584 0.050 0.000 1.181 32 A CA 1.623 53.684 52.037 0.041 0.000 0.627 32 A CB -0.639 18.378 19.000 0.029 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.445 33 Q N -1.391 118.433 119.800 0.039 0.000 2.167 33 Q HA -0.166 4.044 4.340 -0.218 0.000 0.202 33 Q C 2.294 178.319 176.000 0.042 0.000 0.970 33 Q CA 1.382 57.206 55.803 0.036 0.000 0.855 33 Q CB -0.127 28.625 28.738 0.023 0.000 0.911 33 Q HN 0.567 nan 8.270 nan 0.000 0.438 34 R N 1.242 121.772 120.500 0.051 0.000 2.073 34 R HA -0.061 4.149 4.340 -0.218 0.000 0.229 34 R C 1.874 178.227 176.300 0.089 0.000 1.120 34 R CA 1.293 57.429 56.100 0.059 0.000 0.967 34 R CB -0.537 29.803 30.300 0.066 0.000 0.862 34 R HN 0.214 nan 8.270 nan 0.000 0.436 35 L N -0.003 121.294 121.223 0.125 0.000 2.093 35 L HA -0.034 4.175 4.340 -0.218 0.000 0.208 35 L C 2.468 179.458 176.870 0.199 0.000 1.085 35 L CA 1.239 56.217 54.840 0.230 0.000 0.755 35 L CB -0.634 41.555 42.059 0.217 0.000 0.904 35 L HN 0.331 nan 8.230 nan 0.000 0.435 36 A N 0.165 123.057 122.820 0.120 0.000 1.877 36 A HA -0.147 4.042 4.320 -0.218 0.000 0.216 36 A C 2.518 180.116 177.584 0.023 0.000 1.186 36 A CA 1.669 53.755 52.037 0.082 0.000 0.620 36 A CB -0.679 18.360 19.000 0.065 0.000 0.822 36 A HN 0.380 nan 8.150 nan 0.000 0.443 37 A N -0.269 122.556 122.820 0.008 0.000 2.015 37 A HA -0.136 4.053 4.320 -0.218 0.000 0.219 37 A C 1.651 179.178 177.584 -0.095 0.000 1.163 37 A CA 1.757 53.773 52.037 -0.034 0.000 0.646 37 A CB -0.528 18.460 19.000 -0.019 0.000 0.806 37 A HN 0.435 nan 8.150 nan 0.000 0.448 38 D N -1.141 119.209 120.400 -0.084 0.000 2.218 38 D HA 0.092 4.601 4.640 -0.218 0.000 0.204 38 D C 1.519 177.531 176.300 -0.480 0.000 0.976 38 D CA 1.647 55.531 54.000 -0.193 0.000 0.853 38 D CB -0.083 40.690 40.800 -0.045 0.000 0.939 38 D HN 0.645 nan 8.370 nan 0.000 0.481 39 G N -0.754 107.866 108.800 -0.300 0.000 2.192 39 G HA2 -0.180 3.649 3.960 -0.218 0.000 0.193 39 G HA3 -0.180 3.649 3.960 -0.218 0.000 0.193 39 G C 0.219 175.142 174.900 0.038 0.000 0.999 39 G CA -0.410 44.524 45.100 -0.276 0.000 0.659 39 G HN 0.298 nan 8.290 nan 0.000 0.503 40 H N 0.699 119.933 119.070 0.272 0.000 2.546 40 H HA 0.404 4.830 4.556 -0.218 0.000 0.365 40 H C 0.484 175.880 175.328 0.113 0.000 1.220 40 H CA 0.101 56.275 56.048 0.210 0.000 1.386 40 H CB 0.620 30.476 29.762 0.156 0.000 1.510 40 H HN 0.208 nan 8.280 nan 0.000 0.591 41 K N 1.421 121.956 120.400 0.226 0.000 2.262 41 K HA 0.349 4.538 4.320 -0.218 0.000 0.282 41 K C -0.804 175.873 176.600 0.128 0.000 1.066 41 K CA -0.364 56.005 56.287 0.138 0.000 0.901 41 K CB 0.934 33.485 32.500 0.085 0.000 1.089 41 K HN 0.131 nan 8.250 nan 0.000 0.476 42 V N 2.578 122.569 119.914 0.128 0.000 2.409 42 V HA 0.515 4.505 4.120 -0.218 0.000 0.291 42 V C -0.275 175.884 176.094 0.107 0.000 1.020 42 V CA -0.854 61.508 62.300 0.103 0.000 0.848 42 V CB 1.415 33.298 31.823 0.100 0.000 0.990 42 V HN 0.885 nan 8.190 nan 0.000 0.430 43 A N 4.569 127.438 122.820 0.082 0.000 2.337 43 A HA 0.979 5.168 4.320 -0.218 0.000 0.331 43 A C -0.484 177.113 177.584 0.022 0.000 1.137 43 A CA -0.596 51.501 52.037 0.100 0.000 0.807 43 A CB 1.971 21.074 19.000 0.172 0.000 1.250 43 A HN 1.444 nan 8.150 nan 0.000 0.468 44 V N -0.637 119.280 119.914 0.005 0.000 2.823 44 V HA 0.888 4.877 4.120 -0.218 0.000 0.312 44 V C 0.021 176.100 176.094 -0.025 0.000 1.072 44 V CA -0.014 62.280 62.300 -0.009 0.000 0.937 44 V CB 1.233 33.065 31.823 0.015 0.000 1.013 44 V HN 1.297 nan 8.190 nan 0.000 0.430 45 T N 1.106 115.636 114.554 -0.040 0.000 2.918 45 T HA 0.834 5.053 4.350 -0.218 0.000 0.283 45 T C -0.366 174.336 174.700 0.003 0.000 1.001 45 T CA 0.101 62.151 62.100 -0.083 0.000 1.041 45 T CB 1.105 69.918 68.868 -0.091 0.000 1.028 45 T HN 1.568 nan 8.240 nan 0.000 0.511 46 H N -0.719 118.314 119.070 -0.061 0.000 2.966 46 H HA 0.613 5.038 4.556 -0.218 0.000 0.330 46 H C -0.401 174.904 175.328 -0.038 0.000 1.292 46 H CA -1.327 54.692 56.048 -0.048 0.000 1.127 46 H CB 1.299 31.024 29.762 -0.061 0.000 1.863 46 H HN 0.505 nan 8.280 nan 0.000 0.543 47 R N 0.323 120.884 120.500 0.102 0.000 2.791 47 R HA 0.345 4.554 4.340 -0.218 0.000 0.357 47 R C 0.068 176.431 176.300 0.105 0.000 1.173 47 R CA 0.422 56.546 56.100 0.039 0.000 1.060 47 R CB 0.654 30.969 30.300 0.024 0.000 1.406 47 R HN 1.039 nan 8.270 nan 0.000 0.580 48 G N 0.017 108.993 108.800 0.292 0.000 2.699 48 G HA2 -0.326 3.503 3.960 -0.218 0.000 0.198 48 G HA3 -0.326 3.503 3.960 -0.218 0.000 0.198 48 G C 0.968 175.942 174.900 0.123 0.000 1.033 48 G CA 0.200 45.421 45.100 0.202 0.000 0.728 48 G HN 0.340 nan 8.290 nan 0.000 0.484 49 S N 0.960 116.692 115.700 0.053 0.000 2.442 49 S HA 0.405 4.744 4.470 -0.218 0.000 0.236 49 S C 1.707 176.174 174.600 -0.222 0.000 1.007 49 S CA 1.656 59.816 58.200 -0.068 0.000 0.965 49 S CB -0.217 62.955 63.200 -0.048 0.000 0.773 49 S HN 2.597 nan 8.310 nan 0.000 0.504 50 G N -0.006 108.449 108.800 -0.576 0.000 2.629 50 G HA2 0.400 4.229 3.960 -0.218 0.000 0.686 50 G HA3 0.400 4.229 3.960 -0.218 0.000 0.686 50 G C -0.402 174.073 174.900 -0.708 0.000 1.232 50 G CA -0.591 44.019 45.100 -0.815 0.000 0.803 50 G HN 1.205 nan 8.290 nan 0.000 0.638 51 A N 2.044 124.522 122.820 -0.571 0.000 2.293 51 A HA 0.955 5.144 4.320 -0.218 0.000 0.302 51 A C -1.353 176.135 177.584 -0.159 0.000 1.119 51 A CA -0.789 51.098 52.037 -0.251 0.000 0.823 51 A CB 0.607 19.523 19.000 -0.141 0.000 1.097 51 A HN 0.947 nan 8.150 nan 0.000 0.491 52 P HA 0.315 nan 4.420 nan 0.000 0.281 52 P C -0.946 176.332 177.300 -0.037 0.000 1.249 52 P CA -0.636 62.427 63.100 -0.062 0.000 0.810 52 P CB 0.524 32.200 31.700 -0.041 0.000 1.008 53 K N 0.750 121.134 120.400 -0.027 0.000 2.504 53 K HA 0.236 4.426 4.320 -0.218 0.000 0.278 53 K C 1.244 177.848 176.600 0.007 0.000 1.025 53 K CA 1.496 57.778 56.287 -0.008 0.000 1.093 53 K CB -0.668 31.829 32.500 -0.006 0.000 0.873 53 K HN 0.865 nan 8.250 nan 0.000 0.483 54 G N 2.128 110.943 108.800 0.025 0.000 2.179 54 G HA2 -0.225 3.605 3.960 -0.218 0.000 0.220 54 G HA3 -0.225 3.605 3.960 -0.218 0.000 0.220 54 G C -0.244 174.691 174.900 0.058 0.000 0.990 54 G CA -0.457 44.667 45.100 0.040 0.000 0.646 54 G HN 0.433 nan 8.290 nan 0.000 0.517 55 L N -0.099 121.155 121.223 0.051 0.000 2.436 55 L HA 0.622 4.831 4.340 -0.218 0.000 0.268 55 L C -0.237 176.673 176.870 0.067 0.000 0.974 55 L CA -1.284 53.597 54.840 0.068 0.000 0.826 55 L CB 1.891 43.972 42.059 0.037 0.000 1.291 55 L HN 0.058 nan 8.230 nan 0.000 0.406 56 F N 2.005 121.905 119.950 -0.085 0.000 2.502 56 F HA 0.499 4.895 4.527 -0.218 0.000 0.371 56 F C 0.769 176.498 175.800 -0.118 0.000 1.083 56 F CA -0.210 57.668 58.000 -0.203 0.000 1.174 56 F CB 0.757 39.445 39.000 -0.521 0.000 1.096 56 F HN 0.387 nan 8.300 nan 0.000 0.545 57 G N 5.404 113.869 108.800 -0.559 0.000 2.371 57 G HA2 0.572 4.401 3.960 -0.218 0.000 0.326 57 G HA3 0.572 4.401 3.960 -0.218 0.000 0.326 57 G C -1.463 173.130 174.900 -0.512 0.000 1.127 57 G CA -0.458 44.456 45.100 -0.310 0.000 0.885 57 G HN 0.981 nan 8.290 nan 0.000 0.477 58 V N -0.515 119.207 119.914 -0.321 0.000 2.789 58 V HA 0.679 4.669 4.120 -0.218 0.000 0.311 58 V C -0.380 175.388 176.094 -0.544 0.000 1.073 58 V CA -1.247 60.836 62.300 -0.362 0.000 0.921 58 V CB 1.873 33.555 31.823 -0.234 0.000 1.009 58 V HN 0.810 nan 8.190 nan 0.000 0.426 59 E N 1.892 121.777 120.200 -0.526 0.000 2.313 59 E HA 0.547 4.767 4.350 -0.218 0.000 0.276 59 E C -1.198 175.239 176.600 -0.272 0.000 1.031 59 E CA -0.320 55.744 56.400 -0.560 0.000 0.857 59 E CB 1.354 30.853 29.700 -0.335 0.000 1.040 59 E HN 1.033 nan 8.360 nan 0.000 0.408 60 C N 4.866 124.036 119.300 -0.216 0.000 2.924 60 C HA 0.191 4.520 4.460 -0.218 0.000 0.400 60 C C -1.542 173.414 174.990 -0.056 0.000 1.032 60 C CA -0.850 58.111 59.018 -0.096 0.000 1.236 60 C CB 0.929 28.631 27.740 -0.063 0.000 1.660 60 C HN 0.832 nan 8.230 nan 0.000 0.510 61 D N 3.051 123.434 120.400 -0.028 0.000 2.313 61 D HA 0.282 4.791 4.640 -0.218 0.000 0.239 61 D C 1.179 177.486 176.300 0.013 0.000 1.142 61 D CA -0.129 53.867 54.000 -0.005 0.000 0.847 61 D CB 1.798 42.597 40.800 -0.002 0.000 1.082 61 D HN 0.672 nan 8.370 nan 0.000 0.480 62 V N 1.951 121.879 119.914 0.024 0.000 3.510 62 V HA -0.030 3.960 4.120 -0.218 0.000 0.270 62 V C 1.578 177.698 176.094 0.044 0.000 1.201 62 V CA 1.468 63.793 62.300 0.041 0.000 1.166 62 V CB -1.204 30.651 31.823 0.053 0.000 0.825 62 V HN 0.658 nan 8.190 nan 0.000 0.484 63 T N -3.113 111.461 114.554 0.034 0.000 3.148 63 T HA 0.037 4.256 4.350 -0.218 0.000 0.253 63 T C 0.543 175.263 174.700 0.034 0.000 1.134 63 T CA 0.697 62.818 62.100 0.035 0.000 1.051 63 T CB -0.314 68.570 68.868 0.026 0.000 0.959 63 T HN 0.544 nan 8.240 nan 0.000 0.525 64 D N 0.453 120.871 120.400 0.029 0.000 2.453 64 D HA 0.421 4.930 4.640 -0.218 0.000 0.238 64 D C 0.736 177.051 176.300 0.024 0.000 1.088 64 D CA -0.471 53.544 54.000 0.024 0.000 0.854 64 D CB 1.712 42.521 40.800 0.016 0.000 1.076 64 D HN -0.022 nan 8.370 nan 0.000 0.533 65 S N 2.401 118.116 115.700 0.026 0.000 2.383 65 S HA -0.138 4.201 4.470 -0.218 0.000 0.229 65 S C 1.129 175.731 174.600 0.003 0.000 1.030 65 S CA 0.897 59.105 58.200 0.013 0.000 1.002 65 S CB 0.115 63.329 63.200 0.024 0.000 0.829 65 S HN 0.569 nan 8.310 nan 0.000 0.467 66 D N 1.572 121.978 120.400 0.009 0.000 2.149 66 D HA 0.072 4.581 4.640 -0.218 0.000 0.201 66 D C 2.139 178.448 176.300 0.016 0.000 0.972 66 D CA 1.033 55.038 54.000 0.009 0.000 0.835 66 D CB -0.446 40.359 40.800 0.010 0.000 0.966 66 D HN 0.387 nan 8.370 nan 0.000 0.476 67 A N 0.800 123.629 122.820 0.016 0.000 1.933 67 A HA -0.131 4.058 4.320 -0.218 0.000 0.218 67 A C 2.500 180.108 177.584 0.040 0.000 1.175 67 A CA 1.066 53.113 52.037 0.017 0.000 0.628 67 A CB -0.642 18.361 19.000 0.005 0.000 0.814 67 A HN 0.141 nan 8.150 nan 0.000 0.444 68 V N 0.364 120.307 119.914 0.048 0.000 2.358 68 V HA -0.221 3.768 4.120 -0.218 0.000 0.246 68 V C 2.364 178.535 176.094 0.129 0.000 1.047 68 V CA 2.360 64.719 62.300 0.098 0.000 1.035 68 V CB -0.703 31.145 31.823 0.041 0.000 0.658 68 V HN 0.722 nan 8.190 nan 0.000 0.452 69 D N 0.227 120.650 120.400 0.037 0.000 2.104 69 D HA -0.208 4.302 4.640 -0.218 0.000 0.194 69 D C 2.357 178.714 176.300 0.096 0.000 0.994 69 D CA 1.606 55.624 54.000 0.030 0.000 0.830 69 D CB -0.146 40.651 40.800 -0.005 0.000 0.959 69 D HN 0.282 nan 8.370 nan 0.000 0.452 70 R N -0.136 120.409 120.500 0.074 0.000 2.096 70 R HA -0.021 4.188 4.340 -0.218 0.000 0.235 70 R C 2.345 178.703 176.300 0.096 0.000 1.127 70 R CA 1.121 57.264 56.100 0.071 0.000 0.968 70 R CB -0.307 30.017 30.300 0.040 0.000 0.861 70 R HN 0.216 nan 8.270 nan 0.000 0.440 71 A N 0.721 123.608 122.820 0.112 0.000 1.855 71 A HA -0.136 4.053 4.320 -0.218 0.000 0.215 71 A C 1.884 179.533 177.584 0.109 0.000 1.191 71 A CA 1.053 53.138 52.037 0.081 0.000 0.613 71 A CB -0.627 18.404 19.000 0.051 0.000 0.829 71 A HN 0.173 nan 8.150 nan 0.000 0.442 72 F N 0.857 120.815 119.950 0.013 0.000 2.126 72 F HA -0.177 4.219 4.527 -0.219 0.000 0.299 72 F C 2.797 178.617 175.800 0.033 0.000 1.096 72 F CA 2.057 60.069 58.000 0.018 0.000 1.255 72 F CB -0.867 38.130 39.000 -0.004 0.000 0.997 72 F HN 0.155 nan 8.300 nan 0.000 0.479 73 T N -0.503 114.177 114.554 0.211 0.000 2.821 73 T HA -0.148 4.071 4.350 -0.218 0.000 0.267 73 T C 2.232 177.000 174.700 0.113 0.000 1.046 73 T CA 1.195 63.374 62.100 0.133 0.000 1.139 73 T CB -0.577 68.349 68.868 0.097 0.000 0.871 73 T HN 0.292 nan 8.240 nan 0.000 0.454 74 A N 0.790 123.688 122.820 0.130 0.000 1.930 74 A HA -0.013 4.176 4.320 -0.218 0.000 0.217 74 A C 2.540 180.244 177.584 0.200 0.000 1.175 74 A CA 1.124 53.267 52.037 0.176 0.000 0.627 74 A CB -0.843 18.275 19.000 0.197 0.000 0.815 74 A HN 0.361 nan 8.150 nan 0.000 0.443 75 V N -0.041 119.967 119.914 0.156 0.000 2.358 75 V HA -0.207 3.782 4.120 -0.218 0.000 0.246 75 V C 2.542 178.646 176.094 0.016 0.000 1.047 75 V CA 2.042 64.392 62.300 0.084 0.000 1.035 75 V CB -0.589 31.219 31.823 -0.025 0.000 0.658 75 V HN 0.656 nan 8.190 nan 0.000 0.452 76 E N 0.168 120.391 120.200 0.037 0.000 2.110 76 E HA -0.248 3.971 4.350 -0.218 0.000 0.193 76 E C 2.166 178.766 176.600 0.001 0.000 0.988 76 E CA 1.477 57.893 56.400 0.027 0.000 0.804 76 E CB 0.024 29.760 29.700 0.059 0.000 0.745 76 E HN 0.713 nan 8.360 nan 0.000 0.458 77 E N -0.981 119.224 120.200 0.010 0.000 2.106 77 E HA -0.189 4.030 4.350 -0.218 0.000 0.192 77 E C 2.001 178.561 176.600 -0.067 0.000 0.984 77 E CA 1.020 57.413 56.400 -0.011 0.000 0.806 77 E CB -0.168 29.544 29.700 0.021 0.000 0.750 77 E HN 0.353 nan 8.360 nan 0.000 0.458 78 H N 1.008 119.932 119.070 -0.243 0.000 2.317 78 H HA -0.032 4.394 4.556 -0.218 0.000 0.304 78 H C 1.743 176.890 175.328 -0.302 0.000 1.067 78 H CA 2.003 57.796 56.048 -0.424 0.000 1.352 78 H CB 0.354 29.486 29.762 -1.050 0.000 1.398 78 H HN 0.082 nan 8.280 nan 0.000 0.510 79 Q N -0.889 118.807 119.800 -0.173 0.000 2.113 79 Q HA 0.316 4.525 4.340 -0.218 0.000 0.225 79 Q C 0.228 176.183 176.000 -0.076 0.000 0.786 79 Q CA -0.081 55.637 55.803 -0.141 0.000 0.989 79 Q CB 1.608 30.349 28.738 0.004 0.000 1.174 79 Q HN 0.463 nan 8.270 nan 0.000 0.470 80 G N 1.749 110.513 108.800 -0.059 0.000 2.663 80 G HA2 -0.118 3.711 3.960 -0.218 0.000 0.686 80 G HA3 -0.118 3.711 3.960 -0.218 0.000 0.686 80 G C -3.019 171.878 174.900 -0.006 0.000 1.288 80 G CA -0.788 44.293 45.100 -0.032 0.000 0.836 80 G HN 0.076 nan 8.290 nan 0.000 0.584 81 P HA 0.331 nan 4.420 nan 0.000 0.266 81 P C 0.554 177.883 177.300 0.047 0.000 1.195 81 P CA -0.345 62.784 63.100 0.048 0.000 0.768 81 P CB 0.689 32.420 31.700 0.053 0.000 0.838 82 V N 4.056 124.014 119.914 0.073 0.000 2.458 82 V HA -0.060 3.929 4.120 -0.218 0.000 0.287 82 V C 1.499 177.646 176.094 0.087 0.000 1.009 82 V CA 1.010 63.337 62.300 0.044 0.000 1.091 82 V CB -0.562 31.276 31.823 0.024 0.000 0.960 82 V HN 0.614 nan 8.190 nan 0.000 0.476 83 E N 3.416 123.661 120.200 0.075 0.000 2.251 83 E HA 0.106 4.325 4.350 -0.218 0.000 0.194 83 E C 0.397 177.085 176.600 0.147 0.000 0.964 83 E CA 0.415 56.924 56.400 0.181 0.000 0.868 83 E CB 1.205 31.013 29.700 0.180 0.000 0.828 83 E HN 0.551 nan 8.360 nan 0.000 0.481 84 V N 1.637 121.568 119.914 0.028 0.000 2.483 84 V HA 0.426 4.415 4.120 -0.218 0.000 0.297 84 V C -1.527 174.515 176.094 -0.088 0.000 1.027 84 V CA -1.001 61.270 62.300 -0.050 0.000 0.855 84 V CB 1.529 33.294 31.823 -0.095 0.000 0.995 84 V HN 0.034 nan 8.190 nan 0.000 0.424 85 L N 7.701 128.857 121.223 -0.111 0.000 2.272 85 L HA 0.707 4.916 4.340 -0.218 0.000 0.289 85 L C -0.612 176.135 176.870 -0.205 0.000 1.032 85 L CA 0.065 54.827 54.840 -0.130 0.000 0.810 85 L CB 1.720 43.727 42.059 -0.086 0.000 1.205 85 L HN 0.571 nan 8.230 nan 0.000 0.422 86 V N 4.385 124.203 119.914 -0.160 0.000 2.311 86 V HA 0.331 4.320 4.120 -0.218 0.000 0.275 86 V C 0.454 176.472 176.094 -0.126 0.000 1.022 86 V CA -0.358 61.849 62.300 -0.153 0.000 0.830 86 V CB 0.895 32.667 31.823 -0.085 0.000 1.012 86 V HN 0.850 nan 8.190 nan 0.000 0.452 87 S N 4.831 120.427 115.700 -0.174 0.000 2.473 87 S HA 0.313 4.652 4.470 -0.218 0.000 0.312 87 S C 0.583 175.199 174.600 0.027 0.000 1.087 87 S CA -0.244 57.926 58.200 -0.049 0.000 1.077 87 S CB -0.191 63.008 63.200 -0.002 0.000 1.065 87 S HN 0.872 nan 8.310 nan 0.000 0.510 88 N N 3.642 122.359 118.700 0.029 0.000 1.746 88 N HA 0.464 5.074 4.740 -0.218 0.000 0.227 88 N C 0.679 176.226 175.510 0.061 0.000 1.154 88 N CA 0.248 53.327 53.050 0.049 0.000 1.033 88 N CB -0.072 38.434 38.487 0.033 0.000 1.387 88 N HN 0.727 nan 8.380 nan 0.000 0.443 89 A N -0.420 122.430 122.820 0.050 0.000 2.905 89 A HA -0.102 4.088 4.320 -0.218 0.000 0.260 89 A C 0.508 178.127 177.584 0.059 0.000 1.398 89 A CA 1.044 53.111 52.037 0.049 0.000 0.840 89 A CB -2.363 16.665 19.000 0.047 0.000 1.059 89 A HN 0.613 nan 8.150 nan 0.000 0.647 90 G N -1.607 107.238 108.800 0.075 0.000 2.509 90 G HA2 0.868 4.697 3.960 -0.218 0.000 0.269 90 G HA3 0.868 4.697 3.960 -0.218 0.000 0.269 90 G C -0.289 174.662 174.900 0.086 0.000 1.416 90 G CA 0.166 45.327 45.100 0.103 0.000 1.052 90 G HN 1.930 nan 8.290 nan 0.000 0.542 91 L N -4.154 117.139 121.223 0.117 0.000 3.118 91 L HA 0.636 4.845 4.340 -0.218 0.000 0.269 91 L C -0.552 176.344 176.870 0.044 0.000 0.984 91 L CA -1.180 53.692 54.840 0.053 0.000 1.013 91 L CB 0.969 43.049 42.059 0.035 0.000 1.521 91 L HN 0.459 nan 8.230 nan 0.000 0.400 92 S N -0.479 115.202 115.700 -0.031 0.000 2.566 92 S HA 0.982 5.322 4.470 -0.218 0.000 0.298 92 S C -0.330 174.257 174.600 -0.021 0.000 1.083 92 S CA -0.073 58.084 58.200 -0.072 0.000 0.978 92 S CB 1.861 64.954 63.200 -0.178 0.000 1.073 92 S HN 1.462 nan 8.310 nan 0.000 0.491 93 A N 2.159 124.977 122.820 -0.003 0.000 3.200 93 A HA 0.540 4.729 4.320 -0.218 0.000 0.274 93 A C -1.332 176.270 177.584 0.031 0.000 1.220 93 A CA -0.754 51.292 52.037 0.015 0.000 0.904 93 A CB -0.033 18.983 19.000 0.026 0.000 1.415 93 A HN 0.639 nan 8.150 nan 0.000 0.630 101 T N -1.503 113.091 114.554 0.067 0.000 2.943 101 T HA 0.410 4.629 4.350 -0.218 0.000 0.284 101 T C 0.647 175.399 174.700 0.086 0.000 1.015 101 T CA -0.015 62.118 62.100 0.055 0.000 1.042 101 T CB 1.859 70.755 68.868 0.048 0.000 1.055 101 T HN 0.961 nan 8.240 nan 0.000 0.500 102 E N 0.403 120.635 120.200 0.053 0.000 2.097 102 E HA -0.293 3.926 4.350 -0.218 0.000 0.196 102 E C 1.766 178.438 176.600 0.120 0.000 1.000 102 E CA 1.834 58.276 56.400 0.070 0.000 0.804 102 E CB -0.037 29.679 29.700 0.026 0.000 0.740 102 E HN 0.886 nan 8.360 nan 0.000 0.454 103 E N 0.314 120.565 120.200 0.084 0.000 2.047 103 E HA -0.203 4.016 4.350 -0.218 0.000 0.191 103 E C 2.028 178.679 176.600 0.085 0.000 0.987 103 E CA 1.145 57.589 56.400 0.074 0.000 0.799 103 E CB 0.102 29.831 29.700 0.048 0.000 0.752 103 E HN 0.135 nan 8.360 nan 0.000 0.449 104 K N -0.309 120.147 120.400 0.094 0.000 2.097 104 K HA -0.146 4.044 4.320 -0.218 0.000 0.206 104 K C 1.965 178.632 176.600 0.112 0.000 1.049 104 K CA 1.347 57.687 56.287 0.088 0.000 0.933 104 K CB -0.255 32.297 32.500 0.087 0.000 0.717 104 K HN 0.139 nan 8.250 nan 0.000 0.442 105 F N 2.297 122.258 119.950 0.019 0.000 2.084 105 F HA -0.168 4.227 4.527 -0.221 0.000 0.296 105 F C 2.025 177.834 175.800 0.015 0.000 1.111 105 F CA 1.535 59.546 58.000 0.018 0.000 1.224 105 F CB 0.084 39.090 39.000 0.010 0.000 0.991 105 F HN 0.012 nan 8.300 nan 0.000 0.471 106 E N 0.359 120.682 120.200 0.205 0.000 2.110 106 E HA -0.256 3.963 4.350 -0.218 0.000 0.193 106 E C 2.099 178.703 176.600 0.006 0.000 0.988 106 E CA 1.522 57.984 56.400 0.104 0.000 0.804 106 E CB -0.241 29.533 29.700 0.124 0.000 0.745 106 E HN 0.559 nan 8.360 nan 0.000 0.458 107 K N 0.672 121.078 120.400 0.010 0.000 2.097 107 K HA -0.066 4.123 4.320 -0.218 0.000 0.205 107 K C 2.006 178.589 176.600 -0.029 0.000 1.050 107 K CA 1.202 57.488 56.287 -0.001 0.000 0.938 107 K CB -0.192 32.317 32.500 0.015 0.000 0.718 107 K HN -0.088 nan 8.250 nan 0.000 0.442 108 V N 1.693 121.567 119.914 -0.067 0.000 2.453 108 V HA -0.180 3.809 4.120 -0.218 0.000 0.247 108 V C 2.421 178.432 176.094 -0.138 0.000 1.048 108 V CA 1.052 63.304 62.300 -0.079 0.000 1.049 108 V CB -0.363 31.415 31.823 -0.076 0.000 0.672 108 V HN 0.319 nan 8.190 nan 0.000 0.457 109 I N 0.900 121.327 120.570 -0.238 0.000 2.226 109 I HA -0.210 3.829 4.170 -0.218 0.000 0.245 109 I C 2.389 178.448 176.117 -0.096 0.000 1.100 109 I CA 1.721 62.887 61.300 -0.223 0.000 1.374 109 I CB -1.433 36.408 38.000 -0.265 0.000 1.057 109 I HN 0.401 nan 8.210 nan 0.000 0.413 110 N N 1.184 119.851 118.700 -0.055 0.000 2.142 110 N HA -0.097 4.512 4.740 -0.218 0.000 0.186 110 N C 1.793 177.307 175.510 0.006 0.000 1.023 110 N CA 1.844 54.888 53.050 -0.011 0.000 0.852 110 N CB -0.014 38.476 38.487 0.004 0.000 0.998 110 N HN 0.319 nan 8.380 nan 0.000 0.424 111 A N -0.085 122.736 122.820 0.000 0.000 1.898 111 A HA 0.019 4.209 4.320 -0.218 0.000 0.214 111 A C 1.975 179.572 177.584 0.022 0.000 1.183 111 A CA 1.229 53.277 52.037 0.019 0.000 0.622 111 A CB -0.369 18.643 19.000 0.021 0.000 0.824 111 A HN 0.316 nan 8.150 nan 0.000 0.444 112 N N -1.097 117.600 118.700 -0.006 0.000 2.368 112 N HA 0.051 4.660 4.740 -0.218 0.000 0.176 112 N C 1.341 176.834 175.510 -0.028 0.000 1.021 112 N CA 0.945 53.985 53.050 -0.017 0.000 0.888 112 N CB -0.002 38.444 38.487 -0.068 0.000 0.995 112 N HN 0.394 nan 8.380 nan 0.000 0.437 113 L N -0.158 121.039 121.223 -0.044 0.000 2.453 113 L HA 0.233 4.443 4.340 -0.218 0.000 0.190 113 L C 1.736 178.623 176.870 0.028 0.000 1.093 113 L CA 1.477 56.291 54.840 -0.044 0.000 0.834 113 L CB -0.997 41.007 42.059 -0.092 0.000 1.090 113 L HN -0.049 nan 8.230 nan 0.000 0.489 114 T N -0.119 114.454 114.554 0.031 0.000 2.788 114 T HA -0.081 4.138 4.350 -0.218 0.000 0.268 114 T C 1.681 176.487 174.700 0.177 0.000 1.044 114 T CA 1.233 63.395 62.100 0.103 0.000 1.139 114 T CB -0.891 68.006 68.868 0.048 0.000 0.867 114 T HN 0.542 nan 8.240 nan 0.000 0.454 115 G N 1.224 110.088 108.800 0.107 0.000 2.440 115 G HA2 -0.080 3.750 3.960 -0.218 0.000 0.218 115 G HA3 -0.080 3.750 3.960 -0.218 0.000 0.218 115 G C 1.829 176.804 174.900 0.126 0.000 1.154 115 G CA 0.900 46.061 45.100 0.102 0.000 0.767 115 G HN 0.587 nan 8.290 nan 0.000 0.552 116 A N 0.530 123.438 122.820 0.146 0.000 1.902 116 A HA 0.052 4.242 4.320 -0.218 0.000 0.217 116 A C 2.170 179.894 177.584 0.233 0.000 1.181 116 A CA 1.642 53.814 52.037 0.225 0.000 0.623 116 A CB -0.566 18.552 19.000 0.197 0.000 0.818 116 A HN 0.509 nan 8.150 nan 0.000 0.443 117 F N 0.741 120.720 119.950 0.048 0.000 2.134 117 F HA -0.170 4.225 4.527 -0.220 0.000 0.299 117 F C 2.310 178.125 175.800 0.025 0.000 1.097 117 F CA 1.875 59.889 58.000 0.023 0.000 1.264 117 F CB -0.264 38.723 39.000 -0.021 0.000 1.001 117 F HN 0.104 nan 8.300 nan 0.000 0.479 118 R N 0.385 120.803 120.500 -0.137 0.000 2.080 118 R HA -0.159 4.050 4.340 -0.218 0.000 0.236 118 R C 2.371 178.504 176.300 -0.278 0.000 1.137 118 R CA 2.280 58.228 56.100 -0.254 0.000 0.943 118 R CB -1.035 29.260 30.300 -0.008 0.000 0.846 118 R HN 0.470 nan 8.270 nan 0.000 0.431 119 V N -1.737 118.119 119.914 -0.096 0.000 2.427 119 V HA -0.071 3.918 4.120 -0.218 0.000 0.248 119 V C 2.274 178.296 176.094 -0.120 0.000 1.051 119 V CA 1.703 63.983 62.300 -0.034 0.000 1.048 119 V CB -0.961 30.968 31.823 0.177 0.000 0.666 119 V HN 0.274 nan 8.190 nan 0.000 0.456 120 A N -0.264 122.515 122.820 -0.069 0.000 1.902 120 A HA -0.237 3.952 4.320 -0.218 0.000 0.217 120 A C 2.361 179.816 177.584 -0.216 0.000 1.181 120 A CA 2.050 54.060 52.037 -0.044 0.000 0.623 120 A CB -0.738 18.363 19.000 0.169 0.000 0.818 120 A HN 0.599 nan 8.150 nan 0.000 0.443 121 Q N -0.511 119.030 119.800 -0.431 0.000 2.119 121 Q HA -0.198 4.011 4.340 -0.218 0.000 0.201 121 Q C 2.238 178.007 176.000 -0.384 0.000 0.972 121 Q CA 1.770 57.296 55.803 -0.462 0.000 0.847 121 Q CB -0.187 28.047 28.738 -0.839 0.000 0.903 121 Q HN 0.493 nan 8.270 nan 0.000 0.433 122 R N 0.383 120.584 120.500 -0.499 0.000 2.148 122 R HA 0.005 4.214 4.340 -0.218 0.000 0.227 122 R C 1.813 177.705 176.300 -0.680 0.000 1.103 122 R CA 1.495 57.215 56.100 -0.634 0.000 0.983 122 R CB -0.678 29.067 30.300 -0.926 0.000 0.874 122 R HN 0.267 nan 8.270 nan 0.000 0.451 123 A N -0.450 122.045 122.820 -0.542 0.000 2.021 123 A HA -0.039 4.150 4.320 -0.218 0.000 0.216 123 A C 2.088 179.618 177.584 -0.090 0.000 1.163 123 A CA 1.180 53.113 52.037 -0.173 0.000 0.676 123 A CB -0.639 18.401 19.000 0.067 0.000 0.818 123 A HN 0.528 nan 8.150 nan 0.000 0.453 124 S N 0.583 116.206 115.700 -0.129 0.000 2.359 124 S HA -0.243 4.096 4.470 -0.218 0.000 0.224 124 S C 2.032 176.601 174.600 -0.052 0.000 1.035 124 S CA 1.410 59.564 58.200 -0.077 0.000 1.018 124 S CB -0.470 62.682 63.200 -0.081 0.000 0.876 124 S HN 0.600 nan 8.310 nan 0.000 0.448 125 R N 0.968 121.432 120.500 -0.061 0.000 2.070 125 R HA 0.019 4.228 4.340 -0.218 0.000 0.233 125 R C 2.895 179.187 176.300 -0.013 0.000 1.137 125 R CA 1.404 57.483 56.100 -0.035 0.000 0.945 125 R CB -0.903 29.374 30.300 -0.038 0.000 0.845 125 R HN 0.529 nan 8.270 nan 0.000 0.430 126 S N 0.309 116.007 115.700 -0.004 0.000 2.383 126 S HA -0.162 4.178 4.470 -0.218 0.000 0.229 126 S C 1.907 176.528 174.600 0.035 0.000 1.030 126 S CA 1.327 59.541 58.200 0.023 0.000 1.002 126 S CB -0.026 63.203 63.200 0.048 0.000 0.829 126 S HN 0.207 nan 8.310 nan 0.000 0.467 127 M N 0.353 119.969 119.600 0.025 0.000 2.123 127 M HA -0.078 4.271 4.480 -0.218 0.000 0.263 127 M C 2.514 178.821 176.300 0.013 0.000 1.069 127 M CA 1.363 56.678 55.300 0.026 0.000 1.133 127 M CB -0.374 32.219 32.600 -0.012 0.000 1.356 127 M HN 0.361 nan 8.290 nan 0.000 0.415 128 Q N -0.183 119.615 119.800 -0.003 0.000 2.020 128 Q HA -0.204 4.005 4.340 -0.218 0.000 0.202 128 Q C 2.117 178.123 176.000 0.011 0.000 0.982 128 Q CA 1.549 57.350 55.803 -0.003 0.000 0.838 128 Q CB -0.286 28.446 28.738 -0.009 0.000 0.899 128 Q HN 0.405 nan 8.270 nan 0.000 0.423 129 R N 0.758 121.265 120.500 0.012 0.000 2.103 129 R HA -0.137 4.072 4.340 -0.218 0.000 0.242 129 R C 1.372 177.689 176.300 0.028 0.000 1.142 129 R CA 1.580 57.690 56.100 0.016 0.000 0.960 129 R CB -0.007 30.300 30.300 0.013 0.000 0.858 129 R HN 0.247 nan 8.270 nan 0.000 0.439 130 N N 0.495 119.221 118.700 0.043 0.000 2.398 130 N HA -0.036 4.573 4.740 -0.218 0.000 0.188 130 N C -0.269 175.294 175.510 0.087 0.000 1.122 130 N CA 0.278 53.364 53.050 0.060 0.000 0.866 130 N CB 0.594 39.124 38.487 0.071 0.000 0.970 130 N HN 0.051 nan 8.380 nan 0.000 0.462 131 K N -0.048 120.395 120.400 0.072 0.000 3.035 131 K HA -0.189 4.001 4.320 -0.218 0.000 0.262 131 K C -1.230 175.464 176.600 0.156 0.000 1.024 131 K CA 0.429 56.762 56.287 0.076 0.000 0.748 131 K CB -1.606 30.933 32.500 0.064 0.000 1.247 131 K HN 0.314 nan 8.250 nan 0.000 0.482 132 F N -1.226 118.713 119.950 -0.019 0.000 2.622 132 F HA 0.586 4.984 4.527 -0.215 0.000 0.318 132 F C -0.204 175.577 175.800 -0.031 0.000 1.135 132 F CA 0.208 58.191 58.000 -0.029 0.000 1.015 132 F CB 1.840 40.817 39.000 -0.039 0.000 1.275 132 F HN -0.017 nan 8.300 nan 0.000 0.457 133 G N 5.083 113.370 108.800 -0.856 0.000 2.768 133 G HA2 0.580 4.410 3.960 -0.218 0.000 0.297 133 G HA3 0.580 4.410 3.960 -0.218 0.000 0.297 133 G C -2.288 172.219 174.900 -0.654 0.000 1.430 133 G CA -1.045 43.730 45.100 -0.542 0.000 1.030 133 G HN 0.496 nan 8.290 nan 0.000 0.553 134 R N 2.176 122.427 120.500 -0.416 0.000 2.473 134 R HA 0.414 4.623 4.340 -0.218 0.000 0.303 134 R C -0.598 175.579 176.300 -0.205 0.000 1.002 134 R CA -0.644 55.279 56.100 -0.294 0.000 0.884 134 R CB 1.804 31.959 30.300 -0.241 0.000 1.173 134 R HN 0.564 nan 8.270 nan 0.000 0.464 135 M N 4.410 123.892 119.600 -0.197 0.000 2.205 135 M HA 0.521 4.870 4.480 -0.218 0.000 0.344 135 M C -0.294 175.802 176.300 -0.340 0.000 1.085 135 M CA -0.397 54.717 55.300 -0.311 0.000 1.001 135 M CB 1.466 33.927 32.600 -0.232 0.000 1.626 135 M HN 0.373 nan 8.290 nan 0.000 0.442 136 I N 3.661 123.955 120.570 -0.461 0.000 2.439 136 I HA 0.386 4.426 4.170 -0.218 0.000 0.283 136 I C -1.261 174.639 176.117 -0.362 0.000 1.023 136 I CA -0.359 60.785 61.300 -0.261 0.000 1.100 136 I CB 1.227 39.143 38.000 -0.140 0.000 1.238 136 I HN 0.509 nan 8.210 nan 0.000 0.445 137 F N 6.310 126.256 119.950 -0.006 0.000 2.415 137 F HA 0.472 4.870 4.527 -0.215 0.000 0.348 137 F C 0.191 175.992 175.800 0.001 0.000 1.119 137 F CA -0.789 57.209 58.000 -0.004 0.000 1.069 137 F CB 1.211 40.205 39.000 -0.011 0.000 1.124 137 F HN 0.157 nan 8.300 nan 0.000 0.472 138 I N 3.338 123.994 120.570 0.142 0.000 2.304 138 I HA 0.333 4.372 4.170 -0.218 0.000 0.291 138 I C 0.693 176.868 176.117 0.096 0.000 1.018 138 I CA -0.032 61.325 61.300 0.096 0.000 1.260 138 I CB 0.394 38.433 38.000 0.064 0.000 1.390 138 I HN 0.749 nan 8.210 nan 0.000 0.475 139 G N 4.538 113.382 108.800 0.074 0.000 3.345 139 G HA2 0.576 4.405 3.960 -0.218 0.000 0.202 139 G HA3 0.576 4.405 3.960 -0.218 0.000 0.202 139 G C 0.369 175.299 174.900 0.050 0.000 1.740 139 G CA 0.868 45.984 45.100 0.027 0.000 0.806 139 G HN 0.612 nan 8.290 nan 0.000 0.718 140 S N -3.708 112.013 115.700 0.034 0.000 5.515 140 S HA 0.389 4.728 4.470 -0.218 0.000 0.145 140 S C 0.313 174.939 174.600 0.043 0.000 1.350 140 S CA 1.344 59.602 58.200 0.095 0.000 1.034 140 S CB 0.917 64.287 63.200 0.283 0.000 2.011 140 S HN 1.784 nan 8.310 nan 0.000 0.655 141 V N 0.863 120.809 119.914 0.053 0.000 5.873 141 V HA 0.125 4.114 4.120 -0.218 0.000 0.928 141 V C 0.460 176.618 176.094 0.108 0.000 2.636 141 V CA 0.966 63.290 62.300 0.040 0.000 4.560 141 V CB -0.561 31.242 31.823 -0.034 0.000 0.677 141 V HN 0.705 nan 8.190 nan 0.000 0.617 142 S N 1.176 116.957 115.700 0.135 0.000 2.603 142 S HA 0.195 4.535 4.470 -0.218 0.000 0.229 142 S C 1.817 176.483 174.600 0.110 0.000 0.972 142 S CA 0.985 59.291 58.200 0.176 0.000 0.935 142 S CB -0.116 63.236 63.200 0.254 0.000 0.769 142 S HN 1.301 nan 8.310 nan 0.000 0.536 143 G N 2.004 110.850 108.800 0.077 0.000 3.933 143 G HA2 -0.360 3.470 3.960 -0.218 0.000 0.298 143 G HA3 -0.360 3.470 3.960 -0.218 0.000 0.298 143 G C 0.860 175.779 174.900 0.032 0.000 0.858 143 G CA 1.772 46.896 45.100 0.040 0.000 0.716 143 G HN 0.829 nan 8.290 nan 0.000 1.428 144 S N -4.571 111.154 115.700 0.043 0.000 1.208 144 S HA -0.198 4.141 4.470 -0.218 0.000 0.253 144 S C 0.970 175.667 174.600 0.163 0.000 0.564 144 S CA 1.612 59.858 58.200 0.076 0.000 0.961 144 S CB -1.819 61.429 63.200 0.080 0.000 0.864 144 S HN 1.286 nan 8.310 nan 0.000 0.489 145 W N 3.266 124.557 121.300 -0.015 0.000 2.975 145 W HA 0.528 5.043 4.660 -0.241 0.000 0.316 145 W C 0.895 177.400 176.519 -0.024 0.000 1.131 145 W CA 1.741 59.077 57.345 -0.016 0.000 1.624 145 W CB 0.784 30.239 29.460 -0.009 0.000 1.038 145 W HN 1.209 nan 8.180 nan 0.000 0.571 151 A N 1.649 124.556 122.820 0.145 0.000 1.917 151 A HA -0.278 3.911 4.320 -0.218 0.000 0.219 151 A C 1.831 179.558 177.584 0.237 0.000 1.182 151 A CA 2.254 54.403 52.037 0.187 0.000 0.633 151 A CB -0.768 18.351 19.000 0.198 0.000 0.819 151 A HN 0.726 nan 8.150 nan 0.000 0.448 152 N N -2.592 116.223 118.700 0.191 0.000 2.106 152 N HA -0.228 4.381 4.740 -0.218 0.000 0.188 152 N C 1.934 177.377 175.510 -0.111 0.000 1.029 152 N CA 1.564 54.538 53.050 -0.126 0.000 0.848 152 N CB -0.504 37.877 38.487 -0.177 0.000 1.007 152 N HN 0.461 nan 8.380 nan 0.000 0.423 153 Y N 1.520 121.769 120.300 -0.085 0.000 2.200 153 Y HA -0.015 4.406 4.550 -0.215 0.000 0.290 153 Y C 2.713 178.584 175.900 -0.048 0.000 1.137 153 Y CA 1.244 59.301 58.100 -0.071 0.000 1.163 153 Y CB -0.467 37.968 38.460 -0.042 0.000 0.988 153 Y HN 0.234 nan 8.280 nan 0.000 0.518 154 A N 0.151 123.001 122.820 0.050 0.000 1.898 154 A HA -0.104 4.085 4.320 -0.218 0.000 0.216 154 A C 2.434 179.979 177.584 -0.063 0.000 1.181 154 A CA 1.798 53.835 52.037 -0.000 0.000 0.620 154 A CB -1.471 17.573 19.000 0.073 0.000 0.819 154 A HN 0.539 nan 8.150 nan 0.000 0.442 155 A N 0.367 123.168 122.820 -0.032 0.000 1.883 155 A HA -0.164 4.026 4.320 -0.218 0.000 0.217 155 A C 2.575 180.079 177.584 -0.134 0.000 1.186 155 A CA 2.708 54.724 52.037 -0.036 0.000 0.624 155 A CB -1.073 17.967 19.000 0.067 0.000 0.822 155 A HN 1.067 nan 8.150 nan 0.000 0.444 156 S N -0.764 114.796 115.700 -0.233 0.000 2.383 156 S HA -0.130 4.209 4.470 -0.218 0.000 0.227 156 S C 1.824 176.265 174.600 -0.265 0.000 1.026 156 S CA 1.445 59.491 58.200 -0.257 0.000 0.981 156 S CB -0.181 62.845 63.200 -0.289 0.000 0.818 156 S HN 0.389 nan 8.310 nan 0.000 0.472 157 K N 2.096 122.287 120.400 -0.348 0.000 2.116 157 K HA 0.378 4.567 4.320 -0.218 0.000 0.203 157 K C 2.450 178.941 176.600 -0.180 0.000 1.052 157 K CA 1.199 57.302 56.287 -0.307 0.000 0.952 157 K CB -1.465 30.784 32.500 -0.418 0.000 0.729 157 K HN 0.471 nan 8.250 nan 0.000 0.446 158 A N 1.029 123.762 122.820 -0.144 0.000 1.902 158 A HA -0.071 4.118 4.320 -0.218 0.000 0.217 158 A C 2.454 179.975 177.584 -0.105 0.000 1.181 158 A CA 2.087 54.066 52.037 -0.097 0.000 0.623 158 A CB -1.195 17.766 19.000 -0.064 0.000 0.818 158 A HN 0.351 nan 8.150 nan 0.000 0.443 159 G N -0.588 108.142 108.800 -0.116 0.000 2.418 159 G HA2 -0.109 3.721 3.960 -0.218 0.000 0.217 159 G HA3 -0.109 3.721 3.960 -0.218 0.000 0.217 159 G C 1.486 176.293 174.900 -0.155 0.000 1.158 159 G CA 1.228 46.258 45.100 -0.117 0.000 0.771 159 G HN 0.330 nan 8.290 nan 0.000 0.545 160 V N 1.084 120.886 119.914 -0.186 0.000 2.407 160 V HA -0.150 3.839 4.120 -0.218 0.000 0.248 160 V C 2.763 178.676 176.094 -0.301 0.000 1.055 160 V CA 1.420 63.554 62.300 -0.276 0.000 1.049 160 V CB -0.369 31.310 31.823 -0.241 0.000 0.662 160 V HN 0.393 nan 8.190 nan 0.000 0.455 161 I N 0.802 121.259 120.570 -0.188 0.000 2.163 161 I HA -0.194 3.846 4.170 -0.218 0.000 0.243 161 I C 2.609 178.645 176.117 -0.136 0.000 1.085 161 I CA 1.847 63.062 61.300 -0.140 0.000 1.347 161 I CB -0.904 37.045 38.000 -0.085 0.000 1.044 161 I HN 0.405 nan 8.210 nan 0.000 0.408 162 G N 0.258 108.984 108.800 -0.123 0.000 2.418 162 G HA2 -0.298 3.531 3.960 -0.218 0.000 0.217 162 G HA3 -0.298 3.531 3.960 -0.218 0.000 0.217 162 G C 1.739 176.570 174.900 -0.116 0.000 1.158 162 G CA 0.721 45.760 45.100 -0.102 0.000 0.771 162 G HN 0.285 nan 8.290 nan 0.000 0.545 163 M N 0.820 120.325 119.600 -0.158 0.000 2.065 163 M HA -0.039 4.310 4.480 -0.218 0.000 0.259 163 M C 2.818 179.009 176.300 -0.181 0.000 1.069 163 M CA 1.937 57.139 55.300 -0.162 0.000 1.110 163 M CB -0.166 32.310 32.600 -0.206 0.000 1.328 163 M HN 0.285 nan 8.290 nan 0.000 0.405 164 A N 0.408 123.052 122.820 -0.292 0.000 1.902 164 A HA -0.196 3.994 4.320 -0.218 0.000 0.217 164 A C 2.078 179.618 177.584 -0.073 0.000 1.181 164 A CA 1.850 53.756 52.037 -0.218 0.000 0.623 164 A CB -0.694 18.158 19.000 -0.247 0.000 0.818 164 A HN 0.598 nan 8.150 nan 0.000 0.443 165 R N -0.868 119.585 120.500 -0.079 0.000 2.092 165 R HA -0.082 4.127 4.340 -0.218 0.000 0.231 165 R C 2.631 178.907 176.300 -0.040 0.000 1.119 165 R CA 1.334 57.405 56.100 -0.049 0.000 0.970 165 R CB -0.350 29.921 30.300 -0.049 0.000 0.864 165 R HN 0.555 nan 8.270 nan 0.000 0.440 166 S N 0.688 116.360 115.700 -0.046 0.000 2.368 166 S HA -0.104 4.235 4.470 -0.218 0.000 0.225 166 S C 1.893 176.484 174.600 -0.015 0.000 1.030 166 S CA 1.070 59.252 58.200 -0.030 0.000 0.999 166 S CB -0.074 63.108 63.200 -0.030 0.000 0.844 166 S HN 0.193 nan 8.310 nan 0.000 0.459 167 I N 1.510 122.075 120.570 -0.009 0.000 2.252 167 I HA -0.108 3.931 4.170 -0.218 0.000 0.245 167 I C 2.777 178.896 176.117 0.003 0.000 1.102 167 I CA 1.055 62.362 61.300 0.013 0.000 1.385 167 I CB -0.491 37.538 38.000 0.048 0.000 1.064 167 I HN 0.367 nan 8.210 nan 0.000 0.414 168 A N 0.741 123.560 122.820 -0.002 0.000 1.908 168 A HA -0.288 3.902 4.320 -0.218 0.000 0.218 168 A C 2.342 179.909 177.584 -0.027 0.000 1.181 168 A CA 2.203 54.229 52.037 -0.018 0.000 0.627 168 A CB -0.609 18.377 19.000 -0.024 0.000 0.818 168 A HN 0.339 nan 8.150 nan 0.000 0.445 169 R N -0.042 120.444 120.500 -0.024 0.000 2.075 169 R HA -0.109 4.101 4.340 -0.218 0.000 0.232 169 R C 2.152 178.441 176.300 -0.017 0.000 1.126 169 R CA 1.926 58.012 56.100 -0.023 0.000 0.963 169 R CB -0.426 29.861 30.300 -0.021 0.000 0.858 169 R HN 0.679 nan 8.270 nan 0.000 0.435 170 E N -0.134 120.059 120.200 -0.012 0.000 2.047 170 E HA -0.133 4.087 4.350 -0.218 0.000 0.191 170 E C 1.243 177.837 176.600 -0.011 0.000 0.987 170 E CA 1.323 57.719 56.400 -0.008 0.000 0.799 170 E CB 0.091 29.790 29.700 -0.001 0.000 0.752 170 E HN 0.415 nan 8.360 nan 0.000 0.449 171 L N 0.019 121.233 121.223 -0.015 0.000 2.693 171 L HA 0.166 4.375 4.340 -0.218 0.000 0.235 171 L C 1.963 178.813 176.870 -0.032 0.000 1.127 171 L CA -0.156 54.670 54.840 -0.022 0.000 0.914 171 L CB 0.553 42.598 42.059 -0.024 0.000 1.193 171 L HN -0.015 nan 8.230 nan 0.000 0.502 172 S N 0.845 116.526 115.700 -0.033 0.000 2.453 172 S HA -0.116 4.224 4.470 -0.218 0.000 0.231 172 S C 1.940 176.529 174.600 -0.019 0.000 1.005 172 S CA 0.956 59.133 58.200 -0.039 0.000 0.949 172 S CB 0.001 63.171 63.200 -0.051 0.000 0.774 172 S HN 0.508 nan 8.310 nan 0.000 0.510 173 K N 1.632 122.027 120.400 -0.009 0.000 2.211 173 K HA 0.044 4.233 4.320 -0.218 0.000 0.204 173 K C 1.384 177.987 176.600 0.005 0.000 1.047 173 K CA 1.391 57.681 56.287 0.005 0.000 0.935 173 K CB -0.236 32.267 32.500 0.005 0.000 0.728 173 K HN 0.247 nan 8.250 nan 0.000 0.452 174 A N 1.660 124.475 122.820 -0.007 0.000 2.462 174 A HA 0.122 4.311 4.320 -0.218 0.000 0.261 174 A C 0.260 177.833 177.584 -0.019 0.000 1.323 174 A CA -0.042 51.992 52.037 -0.006 0.000 0.913 174 A CB -0.532 18.462 19.000 -0.010 0.000 1.028 174 A HN 0.542 nan 8.150 nan 0.000 0.511 175 N N -1.277 117.407 118.700 -0.026 0.000 2.714 175 N HA -0.151 4.458 4.740 -0.218 0.000 0.250 175 N C -0.814 174.589 175.510 -0.179 0.000 1.117 175 N CA 1.126 54.139 53.050 -0.062 0.000 0.719 175 N CB -1.609 36.877 38.487 -0.002 0.000 1.081 175 N HN 0.236 nan 8.380 nan 0.000 0.557 176 V N 1.275 121.102 119.914 -0.144 0.000 2.313 176 V HA 0.457 4.446 4.120 -0.218 0.000 0.278 176 V C 0.700 176.711 176.094 -0.138 0.000 1.017 176 V CA -0.073 62.117 62.300 -0.183 0.000 0.823 176 V CB 1.243 32.995 31.823 -0.118 0.000 1.010 176 V HN 0.392 nan 8.190 nan 0.000 0.443 177 T N 2.179 116.628 114.554 -0.175 0.000 2.929 177 T HA 0.880 5.100 4.350 -0.218 0.000 0.284 177 T C -0.280 174.376 174.700 -0.073 0.000 1.014 177 T CA -0.506 61.524 62.100 -0.115 0.000 1.051 177 T CB 2.105 70.896 68.868 -0.128 0.000 1.028 177 T HN 0.958 nan 8.240 nan 0.000 0.485 178 A N 2.675 125.492 122.820 -0.005 0.000 2.381 178 A HA 0.758 4.947 4.320 -0.218 0.000 0.299 178 A C -0.746 176.903 177.584 0.108 0.000 1.049 178 A CA -0.938 51.159 52.037 0.099 0.000 0.715 178 A CB 1.037 20.171 19.000 0.223 0.000 1.222 178 A HN 0.825 nan 8.150 nan 0.000 0.428 179 N N 0.194 118.978 118.700 0.140 0.000 2.455 179 N HA 0.649 5.258 4.740 -0.218 0.000 0.278 179 N C -1.443 174.186 175.510 0.198 0.000 1.291 179 N CA -0.376 52.743 53.050 0.115 0.000 0.780 179 N CB 2.278 40.792 38.487 0.045 0.000 1.520 179 N HN 0.337 nan 8.380 nan 0.000 0.486 180 V N 0.926 120.925 119.914 0.142 0.000 2.604 180 V HA 0.463 4.452 4.120 -0.218 0.000 0.305 180 V C -0.243 175.910 176.094 0.099 0.000 1.043 180 V CA -0.793 61.594 62.300 0.144 0.000 0.888 180 V CB 2.112 33.990 31.823 0.091 0.000 0.995 180 V HN 0.341 nan 8.190 nan 0.000 0.429 181 V N 3.528 123.499 119.914 0.095 0.000 2.370 181 V HA 0.685 4.675 4.120 -0.218 0.000 0.283 181 V C 0.424 176.556 176.094 0.063 0.000 1.023 181 V CA -0.391 61.955 62.300 0.077 0.000 0.857 181 V CB 1.558 33.425 31.823 0.074 0.000 0.985 181 V HN 0.994 nan 8.190 nan 0.000 0.443 182 A N 8.055 130.905 122.820 0.050 0.000 2.540 182 A HA 0.764 4.953 4.320 -0.218 0.000 0.340 182 A C -2.644 174.956 177.584 0.027 0.000 1.424 182 A CA -1.639 50.420 52.037 0.036 0.000 0.940 182 A CB 0.290 19.307 19.000 0.028 0.000 1.149 182 A HN 0.590 nan 8.150 nan 0.000 0.505 183 P HA 0.264 nan 4.420 nan 0.000 0.271 183 P C 0.909 178.198 177.300 -0.018 0.000 1.218 183 P CA 0.258 63.366 63.100 0.012 0.000 0.780 183 P CB 1.260 32.969 31.700 0.016 0.000 0.901 184 G N 1.305 110.094 108.800 -0.019 0.000 3.152 184 G HA2 0.097 3.926 3.960 -0.218 0.000 0.157 184 G HA3 0.097 3.926 3.960 -0.218 0.000 0.157 184 G C -0.854 173.994 174.900 -0.087 0.000 1.786 184 G CA -0.120 44.957 45.100 -0.039 0.000 1.055 184 G HN 0.393 nan 8.290 nan 0.000 0.528 185 Y N 0.603 120.877 120.300 -0.042 0.000 2.452 185 Y HA 0.411 4.829 4.550 -0.220 0.000 0.348 185 Y C 0.191 176.082 175.900 -0.015 0.000 0.985 185 Y CA -0.243 57.841 58.100 -0.027 0.000 1.214 185 Y CB 0.852 39.295 38.460 -0.027 0.000 1.136 185 Y HN -0.059 nan 8.280 nan 0.000 0.523 186 I N 3.001 123.615 120.570 0.073 0.000 2.509 186 I HA 0.117 4.156 4.170 -0.218 0.000 0.293 186 I C -0.410 175.736 176.117 0.049 0.000 1.020 186 I CA -1.129 60.201 61.300 0.050 0.000 1.088 186 I CB 1.776 39.787 38.000 0.019 0.000 1.267 186 I HN 0.498 nan 8.210 nan 0.000 0.430 187 D N 4.615 125.042 120.400 0.045 0.000 2.349 187 D HA 0.215 4.724 4.640 -0.218 0.000 0.266 187 D C 0.557 176.871 176.300 0.023 0.000 1.293 187 D CA 0.362 54.383 54.000 0.036 0.000 0.926 187 D CB 0.699 41.517 40.800 0.029 0.000 1.090 187 D HN 0.709 nan 8.370 nan 0.000 0.502 188 T N -0.898 113.667 114.554 0.018 0.000 2.765 188 T HA 0.234 4.453 4.350 -0.218 0.000 0.251 188 T C 0.933 175.638 174.700 0.008 0.000 1.027 188 T CA 0.104 62.209 62.100 0.009 0.000 1.030 188 T CB 0.234 69.102 68.868 0.000 0.000 1.935 188 T HN 0.216 nan 8.240 nan 0.000 0.563 189 D N -0.828 119.575 120.400 0.003 0.000 2.369 189 D HA 0.113 4.622 4.640 -0.218 0.000 0.211 189 D C 1.537 177.838 176.300 0.002 0.000 1.077 189 D CA 0.519 54.521 54.000 0.003 0.000 0.842 189 D CB -0.220 40.580 40.800 0.001 0.000 0.947 189 D HN 0.627 nan 8.370 nan 0.000 0.509 190 M N -2.703 116.897 119.600 0.000 0.000 2.532 190 M HA 0.430 4.779 4.480 -0.218 0.000 0.244 190 M C 1.955 178.260 176.300 0.007 0.000 1.390 190 M CA 0.989 56.288 55.300 -0.001 0.000 1.132 190 M CB -0.240 32.353 32.600 -0.013 0.000 1.466 190 M HN -0.082 nan 8.290 nan 0.000 0.550 191 T N 1.225 115.786 114.554 0.013 0.000 2.778 191 T HA -0.074 4.145 4.350 -0.218 0.000 0.269 191 T C 1.978 176.701 174.700 0.039 0.000 1.050 191 T CA 1.996 64.120 62.100 0.039 0.000 1.137 191 T CB -0.175 68.725 68.868 0.053 0.000 0.860 191 T HN 0.452 nan 8.240 nan 0.000 0.468 192 R N 0.245 120.760 120.500 0.025 0.000 2.093 192 R HA 0.199 4.408 4.340 -0.218 0.000 0.224 192 R C 2.523 178.832 176.300 0.016 0.000 1.101 192 R CA 0.944 57.056 56.100 0.019 0.000 0.979 192 R CB -0.168 30.141 30.300 0.014 0.000 0.877 192 R HN 0.263 nan 8.270 nan 0.000 0.441 193 A N 1.318 124.146 122.820 0.013 0.000 2.239 193 A HA 0.185 4.374 4.320 -0.218 0.000 0.209 193 A C 1.187 178.780 177.584 0.015 0.000 1.171 193 A CA 0.409 52.452 52.037 0.011 0.000 0.768 193 A CB -0.822 18.182 19.000 0.007 0.000 0.790 193 A HN 0.213 nan 8.150 nan 0.000 0.478 194 L N -0.974 120.262 121.223 0.022 0.000 2.476 194 L HA 0.376 4.585 4.340 -0.218 0.000 0.264 194 L C 0.376 177.262 176.870 0.025 0.000 1.224 194 L CA 0.246 55.104 54.840 0.029 0.000 0.821 194 L CB -0.584 41.505 42.059 0.049 0.000 1.101 194 L HN 0.336 nan 8.230 nan 0.000 0.488 195 D N -0.121 120.295 120.400 0.027 0.000 2.425 195 D HA 0.416 4.925 4.640 -0.218 0.000 0.247 195 D C 1.550 177.861 176.300 0.018 0.000 1.147 195 D CA 0.725 54.738 54.000 0.021 0.000 0.879 195 D CB 1.487 42.301 40.800 0.023 0.000 1.179 195 D HN 1.138 nan 8.370 nan 0.000 0.456 196 E N 1.947 122.154 120.200 0.011 0.000 2.171 196 E HA -0.284 3.935 4.350 -0.218 0.000 0.197 196 E C 2.349 178.949 176.600 -0.000 0.000 0.997 196 E CA 2.291 58.694 56.400 0.004 0.000 0.810 196 E CB -1.050 28.651 29.700 0.001 0.000 0.738 196 E HN 0.699 nan 8.360 nan 0.000 0.467 197 R N 0.800 121.303 120.500 0.005 0.000 2.081 197 R HA 0.081 4.290 4.340 -0.218 0.000 0.235 197 R C 2.598 178.902 176.300 0.006 0.000 1.131 197 R CA 1.782 57.885 56.100 0.004 0.000 0.960 197 R CB -1.356 nan 30.300 nan 0.000 0.856 197 R HN 1.053 nan 8.270 nan 0.000 0.436 198 I N -1.905 118.677 120.570 0.020 0.000 2.761 198 I HA -0.046 3.993 4.170 -0.218 0.000 0.261 198 I C 2.133 178.246 176.117 -0.006 0.000 1.198 198 I CA 1.032 62.351 61.300 0.031 0.000 1.482 198 I CB -0.165 37.875 38.000 0.067 0.000 1.100 198 I HN 0.304 nan 8.210 nan 0.000 0.445 199 Q N 1.171 120.965 119.800 -0.009 0.000 1.990 199 Q HA -0.164 4.046 4.340 -0.218 0.000 0.200 199 Q C 2.317 178.267 176.000 -0.084 0.000 0.980 199 Q CA 1.633 57.416 55.803 -0.033 0.000 0.832 199 Q CB -0.224 28.510 28.738 -0.005 0.000 0.897 199 Q HN 0.606 nan 8.270 nan 0.000 0.427 200 Q N -0.239 119.524 119.800 -0.062 0.000 2.119 200 Q HA -0.105 4.104 4.340 -0.218 0.000 0.201 200 Q C 2.163 178.099 176.000 -0.106 0.000 0.972 200 Q CA 1.179 56.936 55.803 -0.076 0.000 0.847 200 Q CB -0.196 28.510 28.738 -0.054 0.000 0.903 200 Q HN 0.495 nan 8.270 nan 0.000 0.433 201 G N 0.658 109.408 108.800 -0.083 0.000 2.442 201 G HA2 -0.234 3.596 3.960 -0.218 0.000 0.219 201 G HA3 -0.234 3.596 3.960 -0.218 0.000 0.219 201 G C 1.424 176.260 174.900 -0.106 0.000 1.141 201 G CA 0.903 45.956 45.100 -0.078 0.000 0.763 201 G HN 0.417 nan 8.290 nan 0.000 0.554 202 A N 0.326 123.061 122.820 -0.141 0.000 2.014 202 A HA 0.263 4.453 4.320 -0.218 0.000 0.218 202 A C 2.294 179.738 177.584 -0.234 0.000 1.163 202 A CA 0.580 52.478 52.037 -0.231 0.000 0.652 202 A CB -0.243 18.214 19.000 -0.906 0.000 0.808 202 A HN 0.344 nan 8.150 nan 0.000 0.449 203 L N -0.975 120.118 121.223 -0.217 0.000 2.353 203 L HA -0.220 3.990 4.340 -0.218 0.000 0.220 203 L C 2.473 179.242 176.870 -0.169 0.000 1.133 203 L CA 1.079 55.823 54.840 -0.160 0.000 0.798 203 L CB -0.357 41.630 42.059 -0.120 0.000 0.922 203 L HN 0.437 nan 8.230 nan 0.000 0.445 204 Q N -1.103 118.528 119.800 -0.282 0.000 2.378 204 Q HA -0.048 4.161 4.340 -0.218 0.000 0.205 204 Q C 1.491 177.270 176.000 -0.369 0.000 0.954 204 Q CA 1.132 56.717 55.803 -0.365 0.000 0.901 204 Q CB 0.106 28.557 28.738 -0.479 0.000 0.981 204 Q HN 0.457 nan 8.270 nan 0.000 0.483 205 F N -0.685 119.229 119.950 -0.059 0.000 2.727 205 F HA 0.264 4.663 4.527 -0.213 0.000 0.302 205 F C 0.251 175.994 175.800 -0.095 0.000 1.097 205 F CA -0.183 57.791 58.000 -0.044 0.000 1.330 205 F CB 0.725 39.683 39.000 -0.070 0.000 1.084 205 F HN -0.106 nan 8.300 nan 0.000 0.578 206 I N 1.317 121.907 120.570 0.034 0.000 2.382 206 I HA 0.212 4.251 4.170 -0.218 0.000 0.285 206 I C -1.754 174.362 176.117 -0.001 0.000 1.007 206 I CA -2.057 59.244 61.300 0.001 0.000 1.142 206 I CB 1.684 39.672 38.000 -0.021 0.000 1.289 206 I HN -0.206 nan 8.210 nan 0.000 0.453 207 P HA -0.215 nan 4.420 nan 0.000 0.216 207 P C 1.460 178.760 177.300 0.001 0.000 1.150 207 P CA 1.135 64.241 63.100 0.011 0.000 0.843 207 P CB 0.282 31.995 31.700 0.021 0.000 0.787 208 A N -0.609 122.211 122.820 0.000 0.000 2.125 208 A HA -0.159 4.031 4.320 -0.218 0.000 0.219 208 A C 0.939 178.518 177.584 -0.009 0.000 1.156 208 A CA 1.186 53.222 52.037 -0.002 0.000 0.671 208 A CB -0.871 18.130 19.000 0.002 0.000 0.794 208 A HN 0.052 nan 8.150 nan 0.000 0.459 209 K N -1.419 118.970 120.400 -0.018 0.000 3.129 209 K HA -0.194 3.996 4.320 -0.218 0.000 0.273 209 K C -0.007 176.577 176.600 -0.027 0.000 1.123 209 K CA 1.617 57.886 56.287 -0.030 0.000 0.800 209 K CB -1.997 30.486 32.500 -0.028 0.000 1.238 209 K HN 1.020 nan 8.250 nan 0.000 0.492 210 R N -2.610 117.879 120.500 -0.019 0.000 2.664 210 R HA 0.491 4.700 4.340 -0.218 0.000 0.266 210 R C -0.112 176.190 176.300 0.003 0.000 1.046 210 R CA -0.675 55.418 56.100 -0.011 0.000 0.885 210 R CB 1.133 31.430 30.300 -0.005 0.000 1.254 210 R HN -0.048 nan 8.270 nan 0.000 0.465 211 V N 0.010 119.931 119.914 0.013 0.000 3.051 211 V HA 0.700 4.689 4.120 -0.218 0.000 0.306 211 V C 0.553 176.669 176.094 0.037 0.000 1.083 211 V CA 0.457 62.782 62.300 0.042 0.000 1.104 211 V CB 0.914 32.766 31.823 0.050 0.000 1.027 211 V HN 0.888 nan 8.190 nan 0.000 0.483 212 G N 1.888 110.717 108.800 0.048 0.000 2.462 212 G HA2 0.617 4.446 3.960 -0.218 0.000 0.319 212 G HA3 0.617 4.446 3.960 -0.218 0.000 0.319 212 G C -0.043 174.876 174.900 0.032 0.000 1.171 212 G CA -0.011 45.109 45.100 0.035 0.000 0.920 212 G HN 1.331 nan 8.290 nan 0.000 0.499 213 T N -1.088 113.481 114.554 0.025 0.000 2.934 213 T HA 0.467 4.687 4.350 -0.218 0.000 0.283 213 T C -1.768 172.946 174.700 0.024 0.000 1.005 213 T CA -1.569 60.544 62.100 0.023 0.000 1.041 213 T CB 2.204 71.083 68.868 0.019 0.000 1.042 213 T HN 0.135 nan 8.240 nan 0.000 0.505 214 P HA -0.046 nan 4.420 nan 0.000 0.216 214 P C 1.587 178.903 177.300 0.027 0.000 1.150 214 P CA 1.333 64.447 63.100 0.023 0.000 0.837 214 P CB -0.238 31.473 31.700 0.019 0.000 0.786 215 A N -0.102 122.733 122.820 0.025 0.000 1.969 215 A HA -0.213 3.976 4.320 -0.218 0.000 0.218 215 A C 2.125 179.728 177.584 0.032 0.000 1.169 215 A CA 1.491 53.545 52.037 0.028 0.000 0.635 215 A CB -1.119 17.895 19.000 0.022 0.000 0.810 215 A HN 0.182 nan 8.150 nan 0.000 0.445 216 E N -0.342 119.875 120.200 0.028 0.000 2.153 216 E HA -0.117 4.103 4.350 -0.218 0.000 0.194 216 E C 1.918 178.540 176.600 0.037 0.000 0.988 216 E CA 1.260 57.677 56.400 0.029 0.000 0.811 216 E CB -0.188 29.527 29.700 0.024 0.000 0.746 216 E HN 0.464 nan 8.360 nan 0.000 0.466 217 V N 1.156 121.093 119.914 0.038 0.000 2.323 217 V HA -0.205 3.784 4.120 -0.218 0.000 0.244 217 V C 2.347 178.474 176.094 0.055 0.000 1.041 217 V CA 1.662 63.989 62.300 0.045 0.000 1.025 217 V CB -0.743 31.104 31.823 0.039 0.000 0.656 217 V HN 0.293 nan 8.190 nan 0.000 0.451 218 A N 0.930 123.781 122.820 0.051 0.000 1.940 218 A HA -0.149 4.040 4.320 -0.218 0.000 0.219 218 A C 2.426 180.056 177.584 0.077 0.000 1.176 218 A CA 2.051 54.123 52.037 0.059 0.000 0.631 218 A CB -1.338 17.693 19.000 0.051 0.000 0.814 218 A HN 0.549 nan 8.150 nan 0.000 0.446 219 G N -0.571 108.273 108.800 0.072 0.000 2.469 219 G HA2 -0.188 3.641 3.960 -0.218 0.000 0.219 219 G HA3 -0.188 3.641 3.960 -0.218 0.000 0.219 219 G C 1.467 176.443 174.900 0.128 0.000 1.150 219 G CA 1.474 46.626 45.100 0.087 0.000 0.763 219 G HN 0.394 nan 8.290 nan 0.000 0.561 220 V N 0.246 120.233 119.914 0.122 0.000 2.488 220 V HA -0.091 3.898 4.120 -0.218 0.000 0.246 220 V C 2.959 179.177 176.094 0.206 0.000 1.046 220 V CA 1.153 63.558 62.300 0.176 0.000 1.053 220 V CB -0.045 31.858 31.823 0.132 0.000 0.679 220 V HN 0.248 nan 8.190 nan 0.000 0.458 221 V N -0.148 119.844 119.914 0.131 0.000 2.343 221 V HA -0.248 3.741 4.120 -0.218 0.000 0.247 221 V C 2.687 178.844 176.094 0.105 0.000 1.051 221 V CA 2.270 64.625 62.300 0.092 0.000 1.036 221 V CB -0.727 31.132 31.823 0.060 0.000 0.654 221 V HN 0.613 nan 8.190 nan 0.000 0.451 222 S N -0.127 115.659 115.700 0.144 0.000 2.365 222 S HA -0.272 4.067 4.470 -0.218 0.000 0.225 222 S C 1.951 176.678 174.600 0.212 0.000 1.039 222 S CA 2.287 60.597 58.200 0.183 0.000 1.033 222 S CB -0.489 62.817 63.200 0.176 0.000 0.887 222 S HN 0.611 nan 8.310 nan 0.000 0.447 223 F N 1.910 121.914 119.950 0.091 0.000 2.102 223 F HA 0.050 4.444 4.527 -0.223 0.000 0.298 223 F C 1.778 177.627 175.800 0.081 0.000 1.105 223 F CA 1.515 59.567 58.000 0.086 0.000 1.239 223 F CB -0.535 38.504 39.000 0.066 0.000 0.991 223 F HN 0.208 nan 8.300 nan 0.000 0.474 224 L N 0.032 121.134 121.223 -0.201 0.000 2.275 224 L HA -0.068 4.141 4.340 -0.218 0.000 0.215 224 L C 2.547 179.290 176.870 -0.212 0.000 1.119 224 L CA 0.868 55.508 54.840 -0.333 0.000 0.790 224 L CB -0.919 41.078 42.059 -0.104 0.000 0.919 224 L HN 0.298 nan 8.230 nan 0.000 0.443 225 A N -0.624 122.139 122.820 -0.095 0.000 2.169 225 A HA 0.031 4.220 4.320 -0.218 0.000 0.212 225 A C 1.462 179.049 177.584 0.004 0.000 1.153 225 A CA 0.573 52.575 52.037 -0.058 0.000 0.756 225 A CB -0.244 18.724 19.000 -0.054 0.000 0.813 225 A HN 0.430 nan 8.150 nan 0.000 0.471 226 S N -0.912 114.789 115.700 0.001 0.000 2.686 226 S HA 0.279 4.618 4.470 -0.218 0.000 0.270 226 S C 0.545 175.148 174.600 0.005 0.000 1.194 226 S CA -0.363 57.879 58.200 0.070 0.000 0.990 226 S CB 0.593 63.870 63.200 0.129 0.000 1.029 226 S HN 0.258 nan 8.310 nan 0.000 0.560 227 E N 0.240 120.461 120.200 0.036 0.000 2.427 227 E HA -0.039 4.180 4.350 -0.218 0.000 0.196 227 E C 0.480 177.104 176.600 0.040 0.000 1.028 227 E CA 0.423 56.844 56.400 0.036 0.000 0.864 227 E CB -0.265 29.448 29.700 0.020 0.000 0.813 227 E HN 0.604 nan 8.360 nan 0.000 0.514 228 D N 0.301 120.727 120.400 0.043 0.000 2.363 228 D HA -0.008 4.502 4.640 -0.218 0.000 0.220 228 D C 1.152 177.452 176.300 -0.001 0.000 0.994 228 D CA 0.313 54.369 54.000 0.094 0.000 0.890 228 D CB 0.317 41.280 40.800 0.272 0.000 0.906 228 D HN 0.077 nan 8.370 nan 0.000 0.530 229 A N 0.295 122.984 122.820 -0.217 0.000 2.379 229 A HA 0.087 4.276 4.320 -0.218 0.000 0.236 229 A C 2.056 179.582 177.584 -0.096 0.000 1.272 229 A CA 0.227 52.062 52.037 -0.336 0.000 0.886 229 A CB -0.112 18.508 19.000 -0.633 0.000 0.962 229 A HN 0.118 nan 8.150 nan 0.000 0.504 230 S N -0.769 114.932 115.700 0.002 0.000 2.374 230 S HA -0.252 4.087 4.470 -0.218 0.000 0.227 230 S C 1.528 176.207 174.600 0.131 0.000 1.037 230 S CA 1.586 59.821 58.200 0.058 0.000 1.024 230 S CB -0.633 62.621 63.200 0.090 0.000 0.861 230 S HN 0.576 nan 8.310 nan 0.000 0.456 231 Y N 1.944 122.240 120.300 -0.006 0.000 2.461 231 Y HA 0.490 4.913 4.550 -0.212 0.000 0.277 231 Y C 0.186 176.093 175.900 0.012 0.000 1.182 231 Y CA -1.742 56.362 58.100 0.007 0.000 1.276 231 Y CB -0.197 38.278 38.460 0.026 0.000 1.087 231 Y HN 0.217 nan 8.280 nan 0.000 0.519 232 I N 0.336 120.919 120.570 0.020 0.000 2.315 232 I HA 0.281 4.320 4.170 -0.218 0.000 0.291 232 I C 0.138 176.212 176.117 -0.072 0.000 1.006 232 I CA -0.235 61.047 61.300 -0.029 0.000 1.265 232 I CB 1.071 39.089 38.000 0.030 0.000 1.387 232 I HN -0.157 nan 8.210 nan 0.000 0.475 233 S N 3.434 119.077 115.700 -0.096 0.000 2.533 233 S HA 0.624 4.963 4.470 -0.218 0.000 0.271 233 S C 0.343 174.907 174.600 -0.060 0.000 1.143 233 S CA 0.225 58.378 58.200 -0.078 0.000 0.891 233 S CB 1.666 64.802 63.200 -0.106 0.000 1.105 233 S HN 1.058 nan 8.310 nan 0.000 0.468 234 G N 1.501 110.284 108.800 -0.028 0.000 2.162 234 G HA2 -0.095 3.735 3.960 -0.218 0.000 0.260 234 G HA3 -0.095 3.735 3.960 -0.218 0.000 0.260 234 G C 0.325 175.221 174.900 -0.007 0.000 0.976 234 G CA 0.368 45.456 45.100 -0.020 0.000 0.655 234 G HN 1.351 nan 8.290 nan 0.000 0.533 235 A N -0.849 121.975 122.820 0.008 0.000 2.279 235 A HA 0.824 5.013 4.320 -0.218 0.000 0.303 235 A C 0.041 177.649 177.584 0.040 0.000 1.108 235 A CA -0.003 52.049 52.037 0.025 0.000 0.830 235 A CB 1.699 20.723 19.000 0.041 0.000 1.106 235 A HN 1.150 nan 8.150 nan 0.000 0.493 236 V N 2.618 122.557 119.914 0.041 0.000 2.443 236 V HA 0.317 4.307 4.120 -0.218 0.000 0.293 236 V C -0.557 175.570 176.094 0.055 0.000 1.021 236 V CA -0.054 62.273 62.300 0.045 0.000 0.848 236 V CB 1.141 32.980 31.823 0.027 0.000 0.998 236 V HN 0.688 nan 8.190 nan 0.000 0.424 237 I N 7.794 128.405 120.570 0.067 0.000 2.312 237 I HA 0.387 4.427 4.170 -0.218 0.000 0.290 237 I C -2.305 173.845 176.117 0.056 0.000 1.008 237 I CA -1.912 59.430 61.300 0.070 0.000 1.226 237 I CB 2.263 40.322 38.000 0.099 0.000 1.371 237 I HN 0.389 nan 8.210 nan 0.000 0.468 238 P HA 0.174 nan 4.420 nan 0.000 0.287 238 P C -0.559 176.758 177.300 0.029 0.000 1.281 238 P CA -0.296 62.823 63.100 0.032 0.000 0.781 238 P CB 1.694 33.410 31.700 0.027 0.000 0.903 239 V N 4.146 124.076 119.914 0.026 0.000 2.266 239 V HA 0.205 4.194 4.120 -0.218 0.000 0.266 239 V C 0.227 176.331 176.094 0.018 0.000 1.036 239 V CA -0.075 62.240 62.300 0.025 0.000 0.828 239 V CB 0.456 32.299 31.823 0.033 0.000 1.081 239 V HN 0.671 nan 8.190 nan 0.000 0.449 240 D N 1.345 121.752 120.400 0.012 0.000 2.567 240 D HA 0.146 4.656 4.640 -0.218 0.000 0.268 240 D C 1.233 177.538 176.300 0.008 0.000 1.448 240 D CA 0.349 54.353 54.000 0.007 0.000 0.811 240 D CB 0.163 40.951 40.800 -0.019 0.000 1.192 240 D HN 0.616 nan 8.370 nan 0.000 0.488 241 G N 0.517 109.323 108.800 0.010 0.000 2.258 241 G HA2 0.009 3.838 3.960 -0.218 0.000 0.274 241 G HA3 0.009 3.838 3.960 -0.218 0.000 0.274 241 G C 1.276 176.180 174.900 0.005 0.000 1.021 241 G CA 0.855 45.960 45.100 0.008 0.000 0.798 241 G HN 1.494 nan 8.290 nan 0.000 0.507 242 G N -1.399 107.403 108.800 0.003 0.000 2.157 242 G HA2 -0.299 3.530 3.960 -0.218 0.000 0.248 242 G HA3 -0.299 3.530 3.960 -0.218 0.000 0.248 242 G C 1.103 175.999 174.900 -0.008 0.000 0.979 242 G CA 1.286 46.390 45.100 0.008 0.000 0.650 242 G HN 1.248 nan 8.290 nan 0.000 0.529 243 M N 0.598 120.167 119.600 -0.051 0.000 2.108 243 M HA 0.021 4.370 4.480 -0.218 0.000 0.261 243 M C 2.268 178.418 176.300 -0.251 0.000 1.066 243 M CA 2.654 57.863 55.300 -0.152 0.000 1.107 243 M CB -0.240 32.232 32.600 -0.212 0.000 1.356 243 M HN 0.369 nan 8.290 nan 0.000 0.406 244 G N -0.042 108.660 108.800 -0.163 0.000 3.088 244 G HA2 0.150 3.980 3.960 -0.218 0.000 0.212 244 G HA3 0.150 3.980 3.960 -0.218 0.000 0.212 244 G C 0.439 175.410 174.900 0.118 0.000 1.173 244 G CA -0.436 44.607 45.100 -0.096 0.000 0.779 244 G HN 0.341 nan 8.290 nan 0.000 0.540 245 M N 1.137 120.806 119.600 0.114 0.000 2.260 245 M HA 0.376 4.725 4.480 -0.218 0.000 0.348 245 M C 0.957 177.383 176.300 0.211 0.000 1.342 245 M CA 1.162 56.549 55.300 0.145 0.000 1.040 245 M CB 0.541 33.208 32.600 0.113 0.000 1.810 245 M HN 0.260 nan 8.290 nan 0.000 0.453 246 G N 1.148 110.057 108.800 0.181 0.000 2.455 246 G HA2 0.180 4.010 3.960 -0.218 0.000 0.223 246 G HA3 0.180 4.010 3.960 -0.218 0.000 0.223 246 G C -1.879 173.148 174.900 0.212 0.000 1.226 246 G CA -0.702 44.508 45.100 0.183 0.000 0.948 246 G HN 0.757 nan 8.290 nan 0.000 0.478 247 H N 0.000 119.104 119.070 0.056 0.000 2.539 247 H HA 0.000 4.568 4.556 0.019 0.000 0.296 247 H CA 0.000 56.070 56.048 0.036 0.000 1.023 247 H CB 0.000 29.777 29.762 0.026 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496