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 3h9k_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.321 177.300 0.035 0.000 1.155 26 P CA 0.000 63.115 63.100 0.025 0.000 0.800 26 P CB 0.000 31.712 31.700 0.020 0.000 0.726 27 P HA -0.008 nan 4.420 nan 0.000 0.262 27 P C 0.092 177.452 177.300 0.100 0.000 1.199 27 P CA 0.242 63.382 63.100 0.067 0.000 0.763 27 P CB 0.714 32.446 31.700 0.053 0.000 0.790 28 H N 1.977 121.054 119.070 0.012 0.000 3.064 28 H HA -0.031 4.525 4.556 -0.000 0.000 0.329 28 H C 1.725 177.073 175.328 0.033 0.000 1.020 28 H CA 1.319 57.358 56.048 -0.015 0.000 1.402 28 H CB 0.905 30.619 29.762 -0.079 0.000 1.379 28 H HN 0.676 nan 8.280 nan 0.000 0.594 29 G N 3.651 112.609 108.800 0.262 0.000 2.440 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 29 G C 1.332 176.592 174.900 0.600 0.000 1.154 29 G CA 0.785 46.191 45.100 0.509 0.000 0.767 29 G HN 0.783 nan 8.290 nan 0.000 0.552 30 E N -0.082 120.421 120.200 0.505 0.000 2.455 30 E HA -0.017 4.333 4.350 -0.000 0.000 0.202 30 E C 2.263 179.030 176.600 0.279 0.000 1.045 30 E CA 0.154 56.748 56.400 0.323 0.000 0.872 30 E CB -0.182 29.469 29.700 -0.082 0.000 0.792 30 E HN 0.497 nan 8.360 nan 0.000 0.542 31 L N 0.089 121.442 121.223 0.217 0.000 2.179 31 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 31 L C 2.554 179.517 176.870 0.155 0.000 1.096 31 L CA 0.594 55.518 54.840 0.140 0.000 0.779 31 L CB -0.416 41.699 42.059 0.094 0.000 0.922 31 L HN 0.216 nan 8.230 nan 0.000 0.443 32 Q N -0.371 119.539 119.800 0.184 0.000 2.061 32 Q HA -0.277 4.062 4.340 -0.000 0.000 0.204 32 Q C 2.099 178.208 176.000 0.182 0.000 0.984 32 Q CA 2.221 58.085 55.803 0.101 0.000 0.846 32 Q CB -0.413 28.301 28.738 -0.039 0.000 0.902 32 Q HN 0.544 nan 8.270 nan 0.000 0.421 33 Y N 0.993 121.423 120.300 0.217 0.000 2.163 33 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 33 Y C 2.090 178.070 175.900 0.133 0.000 1.136 33 Y CA 1.242 59.477 58.100 0.224 0.000 1.147 33 Y CB -0.356 38.286 38.460 0.304 0.000 0.987 33 Y HN -0.019 nan 8.280 nan 0.000 0.509 34 L N 0.094 121.376 121.223 0.098 0.000 2.131 34 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 34 L C 2.685 179.513 176.870 -0.071 0.000 1.092 34 L CA 1.154 55.956 54.840 -0.064 0.000 0.759 34 L CB -1.146 40.946 42.059 0.054 0.000 0.903 34 L HN 0.473 nan 8.230 nan 0.000 0.435 35 G N -0.745 108.051 108.800 -0.007 0.000 2.422 35 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 35 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 35 G C 1.505 176.402 174.900 -0.005 0.000 1.146 35 G CA 0.270 45.370 45.100 -0.000 0.000 0.769 35 G HN 0.398 nan 8.290 nan 0.000 0.547 36 Q N -0.191 119.585 119.800 -0.039 0.000 2.084 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 36 Q C 2.615 178.600 176.000 -0.024 0.000 0.978 36 Q CA 0.949 56.737 55.803 -0.025 0.000 0.844 36 Q CB -0.197 28.519 28.738 -0.035 0.000 0.898 36 Q HN 0.512 nan 8.270 nan 0.000 0.426 37 I N 0.665 121.150 120.570 -0.141 0.000 2.179 37 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 37 I C 2.566 178.659 176.117 -0.041 0.000 1.088 37 I CA 0.960 62.188 61.300 -0.121 0.000 1.357 37 I CB -0.364 37.510 38.000 -0.210 0.000 1.051 37 I HN 0.264 nan 8.210 nan 0.000 0.409 38 Q N 0.154 119.935 119.800 -0.031 0.000 2.077 38 Q HA -0.311 4.029 4.340 -0.000 0.000 0.206 38 Q C 2.189 178.200 176.000 0.019 0.000 0.989 38 Q CA 2.123 57.924 55.803 -0.004 0.000 0.853 38 Q CB -0.694 28.047 28.738 0.005 0.000 0.907 38 Q HN 0.602 nan 8.270 nan 0.000 0.418 39 H N 0.081 119.129 119.070 -0.036 0.000 2.387 39 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 39 H C 1.971 177.289 175.328 -0.016 0.000 1.099 39 H CA 1.619 57.653 56.048 -0.024 0.000 1.315 39 H CB -0.102 29.644 29.762 -0.027 0.000 1.380 39 H HN 0.175 nan 8.280 nan 0.000 0.513 40 I N -0.403 120.172 120.570 0.009 0.000 2.233 40 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 40 I C 2.165 178.248 176.117 -0.057 0.000 1.093 40 I CA 0.847 62.135 61.300 -0.020 0.000 1.380 40 I CB -0.207 37.811 38.000 0.029 0.000 1.067 40 I HN 0.254 nan 8.210 nan 0.000 0.413 41 L N 0.349 121.549 121.223 -0.039 0.000 2.042 41 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 41 L C 2.800 179.634 176.870 -0.058 0.000 1.076 41 L CA 1.547 56.367 54.840 -0.032 0.000 0.749 41 L CB -0.542 41.506 42.059 -0.019 0.000 0.893 41 L HN 0.232 nan 8.230 nan 0.000 0.432 42 R N -0.824 119.619 120.500 -0.094 0.000 2.062 42 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 42 R C 2.047 178.258 176.300 -0.149 0.000 1.128 42 R CA 1.890 57.925 56.100 -0.109 0.000 0.960 42 R CB -0.159 30.076 30.300 -0.108 0.000 0.855 42 R HN 0.382 nan 8.270 nan 0.000 0.432 43 C N 0.148 119.286 119.300 -0.270 0.000 3.065 43 C HA 0.383 4.843 4.460 -0.000 0.000 0.285 43 C C 1.211 176.110 174.990 -0.150 0.000 1.257 43 C CA -0.477 58.389 59.018 -0.253 0.000 1.691 43 C CB -0.090 27.379 27.740 -0.452 0.000 2.089 43 C HN 0.590 nan 8.230 nan 0.000 0.630 44 G N 1.293 110.021 108.800 -0.120 0.000 2.614 44 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 44 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 44 G C -0.052 174.839 174.900 -0.015 0.000 1.240 44 G CA 0.625 45.705 45.100 -0.034 0.000 0.842 44 G HN 0.507 nan 8.290 nan 0.000 0.584 45 V N -0.446 119.473 119.914 0.008 0.000 3.166 45 V HA 0.721 4.841 4.120 -0.000 0.000 0.317 45 V C 0.404 176.505 176.094 0.012 0.000 1.136 45 V CA -1.592 60.712 62.300 0.006 0.000 1.035 45 V CB 1.678 33.505 31.823 0.006 0.000 1.110 45 V HN 0.820 nan 8.190 nan 0.000 0.450 46 R N 1.271 121.776 120.500 0.008 0.000 2.441 46 R HA 0.548 4.888 4.340 -0.000 0.000 0.284 46 R C -0.674 175.628 176.300 0.003 0.000 1.070 46 R CA -0.405 55.702 56.100 0.011 0.000 1.047 46 R CB 0.798 31.103 30.300 0.009 0.000 1.016 46 R HN 0.948 nan 8.270 nan 0.000 0.477 47 K N 3.078 123.479 120.400 0.002 0.000 2.589 47 K HA 0.143 4.463 4.320 -0.000 0.000 0.253 47 K C -1.667 174.921 176.600 -0.020 0.000 0.974 47 K CA -0.692 55.585 56.287 -0.016 0.000 0.835 47 K CB 1.189 33.672 32.500 -0.029 0.000 1.272 47 K HN 0.530 nan 8.250 nan 0.000 0.444 48 D N 3.092 123.482 120.400 -0.017 0.000 2.345 48 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 48 D C 0.068 176.353 176.300 -0.025 0.000 1.108 48 D CA 0.275 54.271 54.000 -0.007 0.000 0.894 48 D CB 1.238 42.037 40.800 -0.001 0.000 1.203 48 D HN 0.618 nan 8.370 nan 0.000 0.430 49 D N 0.206 120.602 120.400 -0.006 0.000 2.478 49 D HA 0.100 4.740 4.640 -0.000 0.000 0.274 49 D C 1.019 177.322 176.300 0.005 0.000 1.234 49 D CA -0.460 53.526 54.000 -0.023 0.000 1.069 49 D CB 0.676 41.477 40.800 0.003 0.000 1.113 49 D HN 0.154 nan 8.370 nan 0.000 0.571 50 R N -1.264 119.244 120.500 0.014 0.000 2.105 50 R HA -0.100 4.239 4.340 -0.000 0.000 0.239 50 R C 1.909 178.224 176.300 0.026 0.000 1.135 50 R CA 1.953 58.066 56.100 0.022 0.000 0.967 50 R CB -0.899 29.423 30.300 0.037 0.000 0.861 50 R HN 0.745 nan 8.270 nan 0.000 0.442 51 T N -3.332 111.245 114.554 0.038 0.000 3.129 51 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 51 T C 1.368 176.079 174.700 0.017 0.000 1.117 51 T CA 0.557 62.674 62.100 0.028 0.000 1.034 51 T CB 0.788 69.676 68.868 0.033 0.000 0.968 51 T HN 0.450 nan 8.240 nan 0.000 0.526 52 G N 0.787 109.599 108.800 0.020 0.000 2.195 52 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 52 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 52 G C 0.217 175.127 174.900 0.017 0.000 0.990 52 G CA -0.046 45.061 45.100 0.011 0.000 0.639 52 G HN 0.713 nan 8.290 nan 0.000 0.514 53 T N 1.592 116.165 114.554 0.032 0.000 2.928 53 T HA 0.482 4.831 4.350 -0.000 0.000 0.305 53 T C 1.045 175.796 174.700 0.086 0.000 1.035 53 T CA 0.545 62.667 62.100 0.038 0.000 1.145 53 T CB 1.497 70.381 68.868 0.026 0.000 0.963 53 T HN 1.105 nan 8.240 nan 0.000 0.545 54 G N 1.941 110.782 108.800 0.069 0.000 2.415 54 G HA2 0.528 4.488 3.960 -0.000 0.000 0.269 54 G HA3 0.528 4.488 3.960 -0.000 0.000 0.269 54 G C 0.077 175.059 174.900 0.136 0.000 1.209 54 G CA -0.551 44.594 45.100 0.076 0.000 0.835 54 G HN 0.877 nan 8.290 nan 0.000 0.534 55 T N -1.007 113.597 114.554 0.084 0.000 2.901 55 T HA 0.589 4.939 4.350 -0.000 0.000 0.293 55 T C -0.994 173.741 174.700 0.059 0.000 1.084 55 T CA -0.885 61.264 62.100 0.082 0.000 1.008 55 T CB 1.883 70.758 68.868 0.011 0.000 1.170 55 T HN 0.344 nan 8.240 nan 0.000 0.509 56 L N 2.394 123.659 121.223 0.071 0.000 2.262 56 L HA 0.686 5.025 4.340 -0.000 0.000 0.288 56 L C 0.032 176.947 176.870 0.076 0.000 1.035 56 L CA 0.112 54.985 54.840 0.055 0.000 0.820 56 L CB 0.995 43.081 42.059 0.046 0.000 1.204 56 L HN 0.928 nan 8.230 nan 0.000 0.424 57 S N 3.585 119.325 115.700 0.067 0.000 2.503 57 S HA 0.874 5.344 4.470 -0.000 0.000 0.301 57 S C -1.104 173.555 174.600 0.098 0.000 1.087 57 S CA -0.517 57.742 58.200 0.097 0.000 1.042 57 S CB 1.344 64.586 63.200 0.071 0.000 1.043 57 S HN 0.323 nan 8.310 nan 0.000 0.489 58 V N 4.908 124.906 119.914 0.139 0.000 2.577 58 V HA 0.476 4.595 4.120 -0.000 0.000 0.303 58 V C -1.003 175.226 176.094 0.226 0.000 1.042 58 V CA -0.752 61.647 62.300 0.164 0.000 0.872 58 V CB 1.554 33.484 31.823 0.179 0.000 0.998 58 V HN 0.893 nan 8.190 nan 0.000 0.423 59 F N 4.101 124.077 119.950 0.043 0.000 2.361 59 F HA 0.727 5.254 4.527 -0.000 0.000 0.364 59 F C 0.561 176.367 175.800 0.010 0.000 1.120 59 F CA 0.464 58.478 58.000 0.024 0.000 1.102 59 F CB 0.999 40.011 39.000 0.021 0.000 1.183 59 F HN 0.796 nan 8.300 nan 0.000 0.476 60 G N 7.414 115.962 108.800 -0.421 0.000 2.992 60 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.677 60 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.677 60 G C -1.370 173.383 174.900 -0.246 0.000 1.191 60 G CA -0.789 44.036 45.100 -0.458 0.000 1.178 60 G HN 0.638 nan 8.290 nan 0.000 0.506 61 M N 1.101 120.551 119.600 -0.249 0.000 2.575 61 M HA 0.663 5.142 4.480 -0.000 0.000 0.284 61 M C -0.517 175.657 176.300 -0.210 0.000 1.253 61 M CA -0.806 54.379 55.300 -0.193 0.000 0.861 61 M CB 2.943 35.471 32.600 -0.119 0.000 1.733 61 M HN 0.584 nan 8.290 nan 0.000 0.462 62 Q N 0.933 120.625 119.800 -0.179 0.000 2.352 62 Q HA 0.785 5.125 4.340 -0.000 0.000 0.270 62 Q C -2.213 173.683 176.000 -0.173 0.000 1.006 62 Q CA -0.452 55.238 55.803 -0.187 0.000 0.880 62 Q CB 3.065 31.683 28.738 -0.200 0.000 1.392 62 Q HN 0.891 nan 8.270 nan 0.000 0.401 63 A N 3.007 125.708 122.820 -0.198 0.000 2.498 63 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 63 A C -1.647 175.635 177.584 -0.504 0.000 1.075 63 A CA -0.696 51.149 52.037 -0.320 0.000 0.714 63 A CB 2.025 20.848 19.000 -0.294 0.000 1.299 63 A HN 0.701 nan 8.150 nan 0.000 0.407 64 R N 0.849 120.999 120.500 -0.582 0.000 2.534 64 R HA 0.640 4.980 4.340 -0.000 0.000 0.301 64 R C -2.097 173.852 176.300 -0.585 0.000 0.961 64 R CA -0.348 55.465 56.100 -0.479 0.000 0.871 64 R CB 1.050 31.194 30.300 -0.260 0.000 1.170 64 R HN 0.686 nan 8.270 nan 0.000 0.446 65 Y N 1.211 121.502 120.300 -0.015 0.000 2.350 65 Y HA 0.283 4.833 4.550 -0.000 0.000 0.338 65 Y C 0.247 176.186 175.900 0.064 0.000 0.961 65 Y CA -0.600 57.541 58.100 0.068 0.000 1.100 65 Y CB 2.392 40.919 38.460 0.113 0.000 1.179 65 Y HN 0.501 nan 8.280 nan 0.000 0.454 66 S N 3.326 119.151 115.700 0.209 0.000 2.528 66 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 66 S C 0.496 175.169 174.600 0.121 0.000 1.297 66 S CA -0.399 57.883 58.200 0.136 0.000 1.052 66 S CB 0.265 63.533 63.200 0.113 0.000 0.917 66 S HN 0.772 nan 8.310 nan 0.000 0.492 67 L N 4.537 125.817 121.223 0.096 0.000 2.667 67 L HA 0.276 4.616 4.340 -0.000 0.000 0.232 67 L C 0.640 177.578 176.870 0.114 0.000 1.138 67 L CA -0.029 54.865 54.840 0.091 0.000 0.921 67 L CB -0.014 42.042 42.059 -0.006 0.000 1.180 67 L HN 0.505 nan 8.230 nan 0.000 0.487 68 R N 1.456 122.013 120.500 0.095 0.000 2.291 68 R HA 0.078 4.418 4.340 -0.000 0.000 0.333 68 R C -0.247 176.126 176.300 0.122 0.000 1.082 68 R CA -0.232 55.924 56.100 0.093 0.000 0.948 68 R CB 0.172 30.513 30.300 0.067 0.000 1.009 68 R HN 0.085 nan 8.270 nan 0.000 0.460 69 D N 1.024 121.516 120.400 0.155 0.000 3.077 69 D HA -0.199 4.441 4.640 -0.000 0.000 0.217 69 D C -0.319 176.066 176.300 0.141 0.000 1.162 69 D CA 1.936 56.020 54.000 0.141 0.000 0.943 69 D CB -0.683 40.174 40.800 0.095 0.000 1.122 69 D HN 0.847 nan 8.370 nan 0.000 0.413 70 E N -1.061 119.244 120.200 0.175 0.000 2.390 70 E HA 0.529 4.879 4.350 -0.000 0.000 0.280 70 E C -1.290 175.374 176.600 0.107 0.000 0.992 70 E CA -1.014 55.469 56.400 0.139 0.000 0.790 70 E CB 1.423 31.215 29.700 0.153 0.000 1.248 70 E HN -0.054 nan 8.360 nan 0.000 0.447 71 F N 3.353 123.199 119.950 -0.175 0.000 2.426 71 F HA 0.413 4.940 4.527 -0.000 0.000 0.348 71 F C -2.199 173.185 175.800 -0.694 0.000 1.124 71 F CA -2.708 55.079 58.000 -0.355 0.000 1.008 71 F CB 1.996 40.698 39.000 -0.496 0.000 1.139 71 F HN 0.249 nan 8.300 nan 0.000 0.452 72 P HA 0.016 nan 4.420 nan 0.000 0.231 72 P C -0.672 175.951 177.300 -1.129 0.000 1.756 72 P CA 0.105 62.103 63.100 -1.836 0.000 0.990 72 P CB 0.105 31.097 31.700 -1.180 0.000 1.973 73 L N 3.003 123.851 121.223 -0.625 0.000 2.270 73 L HA 0.221 4.561 4.340 -0.000 0.000 0.286 73 L C 0.309 177.299 176.870 0.199 0.000 1.059 73 L CA -0.774 53.961 54.840 -0.175 0.000 0.839 73 L CB 0.121 41.967 42.059 -0.355 0.000 1.221 73 L HN 0.087 nan 8.230 nan 0.000 0.431 74 L N 4.109 125.456 121.223 0.206 0.000 2.653 74 L HA -0.076 4.263 4.340 -0.000 0.000 0.288 74 L C 1.533 178.646 176.870 0.404 0.000 1.243 74 L CA 0.891 55.928 54.840 0.329 0.000 0.906 74 L CB 0.139 42.190 42.059 -0.012 0.000 1.154 74 L HN 0.813 nan 8.230 nan 0.000 0.498 75 T N -3.550 111.201 114.554 0.328 0.000 3.037 75 T HA -0.081 4.269 4.350 -0.000 0.000 0.252 75 T C 1.585 176.402 174.700 0.196 0.000 1.073 75 T CA 0.468 62.707 62.100 0.232 0.000 1.091 75 T CB -0.124 68.828 68.868 0.139 0.000 0.935 75 T HN 0.744 nan 8.240 nan 0.000 0.488 76 T N -0.646 114.021 114.554 0.188 0.000 3.139 76 T HA 0.132 4.482 4.350 -0.000 0.000 0.267 76 T C 0.399 175.186 174.700 0.145 0.000 1.164 76 T CA 0.272 62.476 62.100 0.174 0.000 1.075 76 T CB -0.494 68.432 68.868 0.096 0.000 0.904 76 T HN 0.601 nan 8.240 nan 0.000 0.540 77 K N 0.129 120.624 120.400 0.158 0.000 2.592 77 K HA 0.267 4.586 4.320 -0.000 0.000 0.259 77 K C -1.055 175.641 176.600 0.162 0.000 0.937 77 K CA -0.721 55.647 56.287 0.135 0.000 0.874 77 K CB 1.615 34.192 32.500 0.128 0.000 1.339 77 K HN 0.126 nan 8.250 nan 0.000 0.425 78 R N 2.557 123.138 120.500 0.134 0.000 2.623 78 R HA 0.190 4.529 4.340 -0.000 0.000 0.271 78 R C -0.879 175.590 176.300 0.282 0.000 1.043 78 R CA -0.055 56.165 56.100 0.201 0.000 1.083 78 R CB 0.592 30.968 30.300 0.126 0.000 0.974 78 R HN 0.291 nan 8.270 nan 0.000 0.436 79 V N 5.685 125.841 119.914 0.403 0.000 2.513 79 V HA 0.154 4.274 4.120 -0.000 0.000 0.299 79 V C -0.013 176.363 176.094 0.469 0.000 1.035 79 V CA -0.699 61.827 62.300 0.376 0.000 0.889 79 V CB 1.385 33.376 31.823 0.279 0.000 0.988 79 V HN 0.664 nan 8.190 nan 0.000 0.440 80 F N 5.412 125.546 119.950 0.306 0.000 2.626 80 F HA 0.026 4.552 4.527 -0.000 0.000 0.368 80 F C 1.178 177.136 175.800 0.263 0.000 1.227 80 F CA -0.751 57.419 58.000 0.283 0.000 1.302 80 F CB -0.613 38.544 39.000 0.262 0.000 1.733 80 F HN 0.821 nan 8.300 nan 0.000 0.672 81 W N 3.815 125.146 121.300 0.052 0.000 2.290 81 W HA -0.373 4.286 4.660 -0.000 0.000 0.323 81 W C 2.017 178.320 176.519 -0.360 0.000 1.260 81 W CA 2.210 59.429 57.345 -0.210 0.000 1.266 81 W CB -0.221 29.131 29.460 -0.180 0.000 1.149 81 W HN 0.424 nan 8.180 nan 0.000 0.482 82 K N 0.183 120.337 120.400 -0.409 0.000 2.074 82 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 82 K C 2.179 178.252 176.600 -0.878 0.000 1.048 82 K CA 2.169 58.102 56.287 -0.590 0.000 0.926 82 K CB -0.917 31.468 32.500 -0.192 0.000 0.713 82 K HN 0.235 nan 8.250 nan 0.000 0.444 83 G N 0.258 108.185 108.800 -1.455 0.000 2.408 83 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 83 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 83 G C 1.459 176.076 174.900 -0.471 0.000 1.150 83 G CA 0.808 45.274 45.100 -1.058 0.000 0.776 83 G HN 0.209 nan 8.290 nan 0.000 0.542 84 V N 0.618 120.110 119.914 -0.705 0.000 2.307 84 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 84 V C 2.626 178.203 176.094 -0.863 0.000 1.045 84 V CA 1.623 63.361 62.300 -0.938 0.000 1.024 84 V CB -0.453 30.765 31.823 -1.008 0.000 0.651 84 V HN 0.357 nan 8.190 nan 0.000 0.449 85 L N 0.232 120.768 121.223 -1.144 0.000 2.005 85 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 85 L C 2.386 178.882 176.870 -0.623 0.000 1.072 85 L CA 2.118 56.331 54.840 -1.044 0.000 0.744 85 L CB -0.713 40.579 42.059 -1.279 0.000 0.895 85 L HN 0.290 nan 8.230 nan 0.000 0.433 86 E N -0.162 119.719 120.200 -0.532 0.000 2.077 86 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 86 E C 2.191 178.616 176.600 -0.292 0.000 0.989 86 E CA 1.537 57.731 56.400 -0.343 0.000 0.800 86 E CB -0.190 29.322 29.700 -0.313 0.000 0.746 86 E HN 0.610 nan 8.360 nan 0.000 0.452 87 E N -0.464 119.536 120.200 -0.333 0.000 2.077 87 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 87 E C 2.047 178.377 176.600 -0.451 0.000 0.989 87 E CA 1.033 57.231 56.400 -0.336 0.000 0.800 87 E CB -0.125 29.467 29.700 -0.181 0.000 0.746 87 E HN 0.238 nan 8.360 nan 0.000 0.452 88 L N 1.071 122.089 121.223 -0.342 0.000 2.017 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 88 L C 2.265 179.093 176.870 -0.070 0.000 1.073 88 L CA 1.494 56.236 54.840 -0.164 0.000 0.745 88 L CB -0.479 41.455 42.059 -0.209 0.000 0.894 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 L N -2.039 119.115 121.223 -0.116 0.000 2.127 89 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 89 L C 2.348 179.257 176.870 0.064 0.000 1.089 89 L CA 1.474 56.310 54.840 -0.005 0.000 0.757 89 L CB -0.748 41.298 42.059 -0.022 0.000 0.899 89 L HN 0.515 nan 8.230 nan 0.000 0.434 90 W N 0.365 121.522 121.300 -0.238 0.000 2.388 90 W HA -0.171 4.489 4.660 -0.000 0.000 0.294 90 W C 2.166 178.582 176.519 -0.172 0.000 1.212 90 W CA 1.081 58.270 57.345 -0.259 0.000 1.271 90 W CB -0.240 28.958 29.460 -0.436 0.000 1.126 90 W HN -0.003 nan 8.180 nan 0.000 0.535 91 F N 0.469 120.347 119.950 -0.119 0.000 2.206 91 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 91 F C 2.239 177.992 175.800 -0.078 0.000 1.090 91 F CA 0.810 58.608 58.000 -0.338 0.000 1.323 91 F CB -1.352 37.301 39.000 -0.579 0.000 1.028 91 F HN -0.215 nan 8.300 nan 0.000 0.492 92 I N 0.184 120.918 120.570 0.273 0.000 2.361 92 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 92 I C 1.871 178.081 176.117 0.155 0.000 1.133 92 I CA 1.341 62.801 61.300 0.268 0.000 1.413 92 I CB -1.336 36.801 38.000 0.230 0.000 1.073 92 I HN 0.180 nan 8.210 nan 0.000 0.424 93 K N 0.675 121.123 120.400 0.080 0.000 2.439 93 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 93 K C 1.324 177.943 176.600 0.032 0.000 1.041 93 K CA 0.641 56.960 56.287 0.053 0.000 0.970 93 K CB -0.134 32.383 32.500 0.028 0.000 0.773 93 K HN 0.472 nan 8.250 nan 0.000 0.479 94 G N 1.589 110.382 108.800 -0.011 0.000 2.168 94 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 94 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 94 G C 0.107 174.966 174.900 -0.067 0.000 0.997 94 G CA 0.529 45.631 45.100 0.003 0.000 0.708 94 G HN 0.338 nan 8.290 nan 0.000 0.520 95 S N -0.516 115.001 115.700 -0.305 0.000 2.576 95 S HA 0.584 5.054 4.470 -0.000 0.000 0.276 95 S C 1.462 175.687 174.600 -0.625 0.000 1.339 95 S CA 1.135 59.098 58.200 -0.395 0.000 1.039 95 S CB 0.849 63.759 63.200 -0.484 0.000 0.902 95 S HN 1.262 nan 8.310 nan 0.000 0.516 96 T N 0.525 114.914 114.554 -0.275 0.000 3.209 96 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 96 T C -0.234 174.493 174.700 0.045 0.000 0.977 96 T CA -0.571 61.391 62.100 -0.231 0.000 0.922 96 T CB -0.414 68.370 68.868 -0.141 0.000 1.152 96 T HN 0.469 nan 8.240 nan 0.000 0.527 97 N N 1.319 120.130 118.700 0.185 0.000 2.457 97 N HA 0.623 5.363 4.740 -0.000 0.000 0.250 97 N C 1.290 177.020 175.510 0.367 0.000 0.982 97 N CA 0.002 53.196 53.050 0.240 0.000 0.941 97 N CB 1.413 40.002 38.487 0.170 0.000 1.120 97 N HN 0.197 nan 8.380 nan 0.000 0.505 98 A N 4.545 127.512 122.820 0.244 0.000 1.986 98 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 98 A C 1.802 179.371 177.584 -0.026 0.000 1.171 98 A CA 1.397 53.477 52.037 0.072 0.000 0.640 98 A CB -0.353 18.707 19.000 0.101 0.000 0.811 98 A HN 0.797 nan 8.150 nan 0.000 0.451 99 K N -0.692 119.735 120.400 0.046 0.000 2.283 99 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 99 K C 1.694 178.298 176.600 0.007 0.000 1.048 99 K CA 1.010 57.308 56.287 0.018 0.000 0.948 99 K CB -0.036 32.489 32.500 0.042 0.000 0.742 99 K HN 0.326 nan 8.250 nan 0.000 0.458 100 E N 0.923 121.165 120.200 0.069 0.000 2.152 100 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 100 E C 1.834 178.398 176.600 -0.059 0.000 0.983 100 E CA 0.690 57.149 56.400 0.098 0.000 0.818 100 E CB 0.029 29.908 29.700 0.299 0.000 0.758 100 E HN 0.143 nan 8.360 nan 0.000 0.467 101 L N 0.071 121.082 121.223 -0.353 0.000 2.162 101 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 101 L C 2.287 178.951 176.870 -0.343 0.000 1.086 101 L CA 1.472 55.910 54.840 -0.671 0.000 0.778 101 L CB -0.783 40.359 42.059 -1.528 0.000 0.928 101 L HN -0.054 nan 8.230 nan 0.000 0.446 102 S N -0.604 114.953 115.700 -0.238 0.000 2.382 102 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 102 S C 1.837 176.393 174.600 -0.073 0.000 1.027 102 S CA 1.313 59.440 58.200 -0.122 0.000 0.991 102 S CB -0.559 62.597 63.200 -0.073 0.000 0.823 102 S HN 0.729 nan 8.310 nan 0.000 0.469 103 S N -0.219 115.445 115.700 -0.061 0.000 2.906 103 S HA 0.253 4.722 4.470 -0.000 0.000 0.234 103 S C 0.837 175.417 174.600 -0.034 0.000 0.973 103 S CA -0.225 57.957 58.200 -0.031 0.000 1.036 103 S CB -0.095 63.099 63.200 -0.011 0.000 0.798 103 S HN 0.348 nan 8.310 nan 0.000 0.498 104 K N -0.289 120.077 120.400 -0.058 0.000 2.477 104 K HA 0.295 4.615 4.320 -0.000 0.000 0.208 104 K C 1.137 177.713 176.600 -0.041 0.000 1.117 104 K CA 0.542 56.794 56.287 -0.057 0.000 1.039 104 K CB 0.890 33.331 32.500 -0.098 0.000 0.937 104 K HN 0.503 nan 8.250 nan 0.000 0.570 105 G N 1.238 110.024 108.800 -0.023 0.000 2.179 105 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 105 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 105 G C -0.099 174.845 174.900 0.074 0.000 0.990 105 G CA -0.034 45.081 45.100 0.025 0.000 0.646 105 G HN 0.048 nan 8.290 nan 0.000 0.517 106 V N 1.935 121.853 119.914 0.008 0.000 2.357 106 V HA 0.509 4.628 4.120 -0.000 0.000 0.284 106 V C 0.564 176.653 176.094 -0.009 0.000 1.018 106 V CA -0.659 61.669 62.300 0.047 0.000 0.841 106 V CB 1.646 33.416 31.823 -0.088 0.000 0.991 106 V HN 0.171 nan 8.190 nan 0.000 0.437 107 K N 4.497 124.920 120.400 0.039 0.000 2.373 107 K HA 0.254 4.574 4.320 -0.000 0.000 0.202 107 K C 1.485 178.071 176.600 -0.023 0.000 1.025 107 K CA 0.108 56.389 56.287 -0.010 0.000 1.115 107 K CB 0.305 32.796 32.500 -0.015 0.000 0.858 107 K HN 0.845 nan 8.250 nan 0.000 0.525 108 I N -3.465 117.096 120.570 -0.015 0.000 2.800 108 I HA -0.121 4.049 4.170 -0.000 0.000 0.266 108 I C 0.836 176.819 176.117 -0.224 0.000 1.249 108 I CA 1.289 62.513 61.300 -0.127 0.000 1.458 108 I CB -0.238 37.651 38.000 -0.184 0.000 1.093 108 I HN 0.029 nan 8.210 nan 0.000 0.466 109 W N 1.156 122.349 121.300 -0.179 0.000 2.940 109 W HA 0.181 4.841 4.660 -0.000 0.000 0.297 109 W C 1.887 178.320 176.519 -0.143 0.000 1.149 109 W CA -0.238 57.015 57.345 -0.152 0.000 1.564 109 W CB 0.113 29.457 29.460 -0.194 0.000 1.010 109 W HN -0.001 nan 8.180 nan 0.000 0.578 110 D N 0.811 121.245 120.400 0.057 0.000 2.172 110 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 110 D C 2.186 178.469 176.300 -0.029 0.000 0.999 110 D CA 1.963 55.973 54.000 0.016 0.000 0.856 110 D CB -0.709 40.086 40.800 -0.008 0.000 0.934 110 D HN 0.154 nan 8.370 nan 0.000 0.453 111 A N 0.943 123.701 122.820 -0.102 0.000 1.948 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 111 A C 1.843 179.169 177.584 -0.431 0.000 1.177 111 A CA 1.737 53.653 52.037 -0.202 0.000 0.636 111 A CB -0.614 18.242 19.000 -0.239 0.000 0.815 111 A HN 0.216 nan 8.150 nan 0.000 0.449 112 N N -0.732 117.704 118.700 -0.439 0.000 2.412 112 N HA 0.147 4.886 4.740 -0.000 0.000 0.184 112 N C 1.333 176.835 175.510 -0.013 0.000 1.101 112 N CA 0.817 53.512 53.050 -0.592 0.000 0.881 112 N CB 0.084 38.416 38.487 -0.259 0.000 0.969 112 N HN 0.435 nan 8.380 nan 0.000 0.459 113 G N -0.436 108.395 108.800 0.051 0.000 3.020 113 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.217 113 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.217 113 G C 0.266 175.249 174.900 0.138 0.000 1.144 113 G CA -0.249 44.931 45.100 0.133 0.000 0.760 113 G HN 0.312 nan 8.290 nan 0.000 0.548 114 S N 0.002 115.777 115.700 0.126 0.000 2.566 114 S HA 0.122 4.591 4.470 -0.000 0.000 0.280 114 S C 1.378 176.079 174.600 0.169 0.000 1.343 114 S CA -0.180 58.100 58.200 0.132 0.000 1.036 114 S CB 1.724 65.002 63.200 0.129 0.000 0.866 114 S HN 0.227 nan 8.310 nan 0.000 0.526 115 R N 1.281 121.855 120.500 0.124 0.000 2.105 115 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 115 R C 1.787 178.161 176.300 0.123 0.000 1.135 115 R CA 2.196 58.365 56.100 0.114 0.000 0.967 115 R CB -0.911 29.436 30.300 0.080 0.000 0.861 115 R HN 0.925 nan 8.270 nan 0.000 0.442 116 D N -1.000 119.475 120.400 0.125 0.000 2.084 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 116 D C 1.685 178.065 176.300 0.133 0.000 0.985 116 D CA 1.283 55.349 54.000 0.110 0.000 0.826 116 D CB -0.300 40.562 40.800 0.104 0.000 0.978 116 D HN 0.256 nan 8.370 nan 0.000 0.456 117 F N 0.629 120.614 119.950 0.058 0.000 2.126 117 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 117 F C 2.079 177.935 175.800 0.092 0.000 1.096 117 F CA 1.301 59.342 58.000 0.069 0.000 1.255 117 F CB -0.208 38.844 39.000 0.086 0.000 0.997 117 F HN 0.022 nan 8.300 nan 0.000 0.479 118 L N -0.428 120.975 121.223 0.300 0.000 1.970 118 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 118 L C 2.322 179.247 176.870 0.092 0.000 1.071 118 L CA 1.686 56.696 54.840 0.284 0.000 0.751 118 L CB -1.037 41.200 42.059 0.296 0.000 0.889 118 L HN 0.073 nan 8.230 nan 0.000 0.432 119 D N 0.164 120.598 120.400 0.057 0.000 2.157 119 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 119 D C 2.317 178.554 176.300 -0.106 0.000 1.004 119 D CA 2.138 56.130 54.000 -0.014 0.000 0.854 119 D CB -0.161 40.641 40.800 0.003 0.000 0.936 119 D HN 0.423 nan 8.370 nan 0.000 0.446 120 S N 0.367 115.984 115.700 -0.138 0.000 2.419 120 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 120 S C 2.165 176.600 174.600 -0.274 0.000 1.019 120 S CA 0.651 58.733 58.200 -0.197 0.000 0.982 120 S CB -0.564 62.494 63.200 -0.235 0.000 0.789 120 S HN 0.275 nan 8.310 nan 0.000 0.490 121 L N 0.863 121.871 121.223 -0.358 0.000 2.558 121 L HA 0.294 4.634 4.340 -0.000 0.000 0.225 121 L C 1.794 178.182 176.870 -0.802 0.000 1.128 121 L CA 0.409 54.921 54.840 -0.547 0.000 0.868 121 L CB -0.504 41.221 42.059 -0.556 0.000 1.006 121 L HN 0.624 nan 8.230 nan 0.000 0.454 122 G N -0.429 108.050 108.800 -0.535 0.000 2.130 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 122 G C 0.003 174.709 174.900 -0.323 0.000 0.999 122 G CA -0.439 44.419 45.100 -0.403 0.000 0.686 122 G HN 0.190 nan 8.290 nan 0.000 0.515 123 F N 2.033 121.988 119.950 0.008 0.000 2.883 123 F HA 0.387 4.914 4.527 -0.000 0.000 0.312 123 F C 1.780 177.597 175.800 0.028 0.000 1.246 123 F CA -0.704 57.312 58.000 0.026 0.000 1.238 123 F CB 0.357 39.385 39.000 0.048 0.000 1.195 123 F HN 0.221 nan 8.300 nan 0.000 0.526 124 S N -2.336 113.444 115.700 0.133 0.000 2.507 124 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 124 S C 1.537 176.191 174.600 0.090 0.000 0.988 124 S CA 1.280 59.533 58.200 0.088 0.000 0.944 124 S CB -0.519 62.705 63.200 0.040 0.000 0.762 124 S HN 0.369 nan 8.310 nan 0.000 0.526 125 T N 0.847 115.466 114.554 0.109 0.000 3.057 125 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 125 T C 0.766 175.510 174.700 0.074 0.000 1.094 125 T CA -0.182 61.964 62.100 0.077 0.000 1.088 125 T CB 0.037 68.945 68.868 0.067 0.000 0.934 125 T HN 0.370 nan 8.240 nan 0.000 0.497 126 R N 1.890 122.456 120.500 0.111 0.000 2.539 126 R HA 0.173 4.513 4.340 -0.000 0.000 0.275 126 R C -0.019 176.329 176.300 0.080 0.000 1.077 126 R CA -0.195 55.954 56.100 0.082 0.000 1.097 126 R CB 0.531 30.885 30.300 0.090 0.000 1.018 126 R HN 0.167 nan 8.270 nan 0.000 0.483 127 E N 2.257 122.491 120.200 0.057 0.000 2.314 127 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 127 E C -0.497 176.148 176.600 0.075 0.000 1.093 127 E CA -0.367 56.068 56.400 0.057 0.000 0.908 127 E CB 0.930 30.652 29.700 0.038 0.000 1.091 127 E HN 0.561 nan 8.360 nan 0.000 0.425 128 E N 0.452 120.695 120.200 0.072 0.000 2.406 128 E HA 0.099 4.448 4.350 -0.000 0.000 0.258 128 E C 0.617 177.265 176.600 0.080 0.000 1.043 128 E CA 0.604 57.052 56.400 0.080 0.000 0.929 128 E CB 0.293 30.033 29.700 0.067 0.000 0.969 128 E HN 0.745 nan 8.360 nan 0.000 0.462 129 G N 3.335 112.193 108.800 0.097 0.000 2.278 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 129 G C -0.032 174.939 174.900 0.119 0.000 1.000 129 G CA -0.054 45.108 45.100 0.103 0.000 0.635 129 G HN 0.628 nan 8.290 nan 0.000 0.495 130 D N 1.437 121.898 120.400 0.102 0.000 2.348 130 D HA 0.382 5.022 4.640 -0.000 0.000 0.259 130 D C 1.774 178.113 176.300 0.065 0.000 1.296 130 D CA -0.103 53.950 54.000 0.088 0.000 0.931 130 D CB 0.261 41.102 40.800 0.068 0.000 1.067 130 D HN 0.298 nan 8.370 nan 0.000 0.503 131 L N 2.878 124.134 121.223 0.053 0.000 2.418 131 L HA 0.215 4.554 4.340 -0.000 0.000 0.218 131 L C 1.585 178.362 176.870 -0.154 0.000 1.125 131 L CA 0.476 55.334 54.840 0.031 0.000 0.835 131 L CB -0.496 41.614 42.059 0.084 0.000 0.953 131 L HN 0.650 nan 8.230 nan 0.000 0.454 132 G N 0.216 108.838 108.800 -0.296 0.000 2.526 132 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.250 132 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.250 132 G C -2.635 171.514 174.900 -1.251 0.000 1.289 132 G CA -0.520 44.130 45.100 -0.752 0.000 0.947 132 G HN -0.061 nan 8.290 nan 0.000 0.517 133 P HA 0.334 nan 4.420 nan 0.000 0.235 133 P C 0.891 177.914 177.300 -0.463 0.000 1.765 133 P CA 0.631 63.056 63.100 -1.124 0.000 1.034 133 P CB -0.320 30.879 31.700 -0.835 0.000 1.984 134 V N -0.735 118.927 119.914 -0.421 0.000 3.613 134 V HA 0.190 4.310 4.120 -0.000 0.000 0.283 134 V C 1.619 177.496 176.094 -0.361 0.000 1.052 134 V CA -0.407 61.671 62.300 -0.370 0.000 0.937 134 V CB -0.909 30.721 31.823 -0.322 0.000 1.241 134 V HN 0.055 nan 8.190 nan 0.000 0.429 135 Y N 1.588 121.681 120.300 -0.345 0.000 1.967 135 Y HA -0.231 4.318 4.550 -0.000 0.000 0.255 135 Y C 2.780 178.205 175.900 -0.792 0.000 1.197 135 Y CA 2.906 60.537 58.100 -0.782 0.000 1.088 135 Y CB -1.687 35.814 38.460 -1.599 0.000 0.917 135 Y HN 0.797 nan 8.280 nan 0.000 0.497 136 G N -0.736 107.824 108.800 -0.400 0.000 2.631 136 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 136 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 136 G C 1.653 176.512 174.900 -0.069 0.000 1.214 136 G CA 1.293 46.250 45.100 -0.239 0.000 0.785 136 G HN 0.389 nan 8.290 nan 0.000 0.596 137 F N 1.606 121.425 119.950 -0.218 0.000 2.063 137 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 137 F C 3.046 178.812 175.800 -0.057 0.000 1.109 137 F CA 2.327 60.244 58.000 -0.138 0.000 1.212 137 F CB -0.258 38.578 39.000 -0.273 0.000 0.973 137 F HN 0.132 nan 8.300 nan 0.000 0.480 138 Q N -0.867 118.918 119.800 -0.025 0.000 2.124 138 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 138 Q C 2.172 178.336 176.000 0.275 0.000 0.977 138 Q CA 1.696 57.551 55.803 0.087 0.000 0.850 138 Q CB -1.113 27.758 28.738 0.222 0.000 0.901 138 Q HN 0.543 nan 8.270 nan 0.000 0.429 139 W N 1.390 122.676 121.300 -0.023 0.000 2.358 139 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 139 W C 2.044 178.483 176.519 -0.133 0.000 1.208 139 W CA 0.916 58.244 57.345 -0.028 0.000 1.274 139 W CB -0.140 29.314 29.460 -0.009 0.000 1.138 139 W HN 0.174 nan 8.180 nan 0.000 0.515 140 R N -1.787 118.668 120.500 -0.074 0.000 2.254 140 R HA 0.094 4.433 4.340 -0.000 0.000 0.193 140 R C 0.220 176.036 176.300 -0.808 0.000 0.929 140 R CA 0.723 56.553 56.100 -0.451 0.000 1.038 140 R CB -0.575 29.335 30.300 -0.650 0.000 1.009 140 R HN 0.268 nan 8.270 nan 0.000 0.512 141 H N -0.418 118.484 119.070 -0.280 0.000 2.676 141 H HA 0.188 4.743 4.556 -0.000 0.000 0.238 141 H C -0.770 174.235 175.328 -0.539 0.000 1.276 141 H CA -1.002 54.772 56.048 -0.457 0.000 0.983 141 H CB -0.506 28.791 29.762 -0.776 0.000 2.000 141 H HN -0.044 nan 8.280 nan 0.000 0.584 142 F N 1.786 121.559 119.950 -0.295 0.000 2.590 142 F HA 0.267 4.794 4.527 -0.000 0.000 0.389 142 F C 1.439 177.175 175.800 -0.106 0.000 1.049 142 F CA 2.045 59.933 58.000 -0.187 0.000 1.199 142 F CB 0.448 39.408 39.000 -0.067 0.000 1.058 142 F HN 0.572 nan 8.300 nan 0.000 0.556 143 G N 3.395 111.887 108.800 -0.513 0.000 2.284 143 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.230 143 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.230 143 G C 0.418 175.290 174.900 -0.048 0.000 1.021 143 G CA -0.116 44.863 45.100 -0.201 0.000 0.619 143 G HN 1.309 nan 8.290 nan 0.000 0.510 144 A N 0.209 123.005 122.820 -0.040 0.000 2.492 144 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 144 A C 0.454 178.209 177.584 0.285 0.000 1.078 144 A CA 1.065 53.177 52.037 0.125 0.000 0.773 144 A CB 0.211 19.284 19.000 0.121 0.000 1.023 144 A HN 0.621 nan 8.150 nan 0.000 0.504 145 E N 0.023 120.399 120.200 0.293 0.000 2.223 145 E HA 0.315 4.665 4.350 -0.000 0.000 0.282 145 E C -1.097 175.733 176.600 0.384 0.000 1.046 145 E CA 0.054 56.608 56.400 0.257 0.000 0.857 145 E CB 0.216 30.005 29.700 0.148 0.000 1.055 145 E HN 0.421 nan 8.360 nan 0.000 0.409 146 Y N 4.253 124.622 120.300 0.115 0.000 2.402 146 Y HA 0.179 4.729 4.550 -0.000 0.000 0.333 146 Y C 0.813 176.693 175.900 -0.032 0.000 1.076 146 Y CA 0.199 58.200 58.100 -0.165 0.000 1.299 146 Y CB 0.667 38.767 38.460 -0.600 0.000 1.197 146 Y HN 0.574 nan 8.280 nan 0.000 0.517 147 R N 2.349 122.548 120.500 -0.502 0.000 1.921 147 R HA 0.245 4.585 4.340 -0.000 0.000 0.190 147 R C -0.726 175.145 176.300 -0.714 0.000 1.595 147 R CA 1.127 56.971 56.100 -0.426 0.000 1.236 147 R CB 0.094 30.215 30.300 -0.298 0.000 1.010 147 R HN 0.883 nan 8.270 nan 0.000 0.482 148 D N -2.018 117.977 120.400 -0.676 0.000 2.626 148 D HA 0.093 4.733 4.640 -0.000 0.000 0.278 148 D C 0.413 176.526 176.300 -0.312 0.000 1.211 148 D CA -0.580 53.111 54.000 -0.515 0.000 0.903 148 D CB 0.337 41.000 40.800 -0.228 0.000 1.408 148 D HN 0.181 nan 8.370 nan 0.000 0.454 149 M N -1.223 118.333 119.600 -0.072 0.000 2.629 149 M HA 0.086 4.566 4.480 -0.000 0.000 0.257 149 M C 0.201 176.527 176.300 0.044 0.000 1.071 149 M CA 1.206 56.540 55.300 0.056 0.000 1.077 149 M CB -0.122 32.528 32.600 0.084 0.000 1.423 149 M HN 0.261 nan 8.290 nan 0.000 0.508 150 E N 0.733 120.920 120.200 -0.020 0.000 2.372 150 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 150 E C 0.470 177.022 176.600 -0.079 0.000 0.938 150 E CA 0.135 56.519 56.400 -0.027 0.000 0.944 150 E CB 0.244 29.920 29.700 -0.041 0.000 0.937 150 E HN 0.481 nan 8.360 nan 0.000 0.495 151 S N 1.753 117.352 115.700 -0.168 0.000 2.563 151 S HA -0.036 4.434 4.470 -0.000 0.000 0.269 151 S C 0.249 174.585 174.600 -0.440 0.000 1.364 151 S CA 0.274 58.250 58.200 -0.372 0.000 1.010 151 S CB 0.514 63.332 63.200 -0.638 0.000 0.877 151 S HN 0.141 nan 8.310 nan 0.000 0.549 152 D N -0.269 119.806 120.400 -0.541 0.000 2.217 152 D HA 0.278 4.918 4.640 -0.000 0.000 0.243 152 D C -1.042 174.886 176.300 -0.620 0.000 1.054 152 D CA -0.385 53.387 54.000 -0.380 0.000 0.838 152 D CB 0.766 41.448 40.800 -0.197 0.000 1.162 152 D HN 0.567 nan 8.370 nan 0.000 0.472 153 Y N 0.708 120.895 120.300 -0.188 0.000 2.682 153 Y HA 0.163 4.713 4.550 -0.000 0.000 0.251 153 Y C 0.863 176.630 175.900 -0.222 0.000 1.172 153 Y CA -0.562 57.342 58.100 -0.327 0.000 1.186 153 Y CB 0.552 38.531 38.460 -0.802 0.000 1.216 153 Y HN 0.152 nan 8.280 nan 0.000 0.540 154 S N 1.133 116.850 115.700 0.028 0.000 2.629 154 S HA 0.260 4.730 4.470 -0.000 0.000 0.302 154 S C 1.392 176.050 174.600 0.096 0.000 1.244 154 S CA 1.120 59.383 58.200 0.105 0.000 1.098 154 S CB 0.066 63.304 63.200 0.063 0.000 0.858 154 S HN 0.903 nan 8.310 nan 0.000 0.502 155 G N 2.760 111.646 108.800 0.143 0.000 2.225 155 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 155 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 155 G C 0.006 174.981 174.900 0.125 0.000 0.988 155 G CA 0.062 45.228 45.100 0.111 0.000 0.625 155 G HN 0.633 nan 8.290 nan 0.000 0.527 156 Q N 0.228 120.124 119.800 0.160 0.000 2.259 156 Q HA 0.499 4.839 4.340 -0.000 0.000 0.246 156 Q C 1.059 177.176 176.000 0.196 0.000 0.920 156 Q CA 0.491 56.391 55.803 0.162 0.000 0.895 156 Q CB 1.215 30.061 28.738 0.181 0.000 1.220 156 Q HN 1.586 nan 8.270 nan 0.000 0.439 157 G N 0.178 109.056 108.800 0.130 0.000 2.749 157 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 157 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 157 G C -0.818 174.144 174.900 0.104 0.000 1.364 157 G CA -0.497 44.663 45.100 0.100 0.000 0.888 157 G HN 0.548 nan 8.290 nan 0.000 0.566 158 V N 0.808 120.788 119.914 0.109 0.000 2.427 158 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 158 V C 0.033 176.135 176.094 0.014 0.000 1.034 158 V CA -0.227 62.114 62.300 0.068 0.000 0.893 158 V CB 1.768 33.628 31.823 0.061 0.000 0.982 158 V HN 0.766 nan 8.190 nan 0.000 0.452 159 D N 3.667 124.058 120.400 -0.015 0.000 2.453 159 D HA 0.187 4.827 4.640 -0.000 0.000 0.223 159 D C 1.081 177.352 176.300 -0.047 0.000 1.183 159 D CA 0.077 54.042 54.000 -0.058 0.000 0.933 159 D CB 1.137 41.909 40.800 -0.046 0.000 1.038 159 D HN 0.604 nan 8.370 nan 0.000 0.513 160 Q N 1.888 121.658 119.800 -0.049 0.000 2.079 160 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 160 Q C 1.779 177.716 176.000 -0.105 0.000 0.974 160 Q CA 0.688 56.444 55.803 -0.078 0.000 0.840 160 Q CB 0.157 28.839 28.738 -0.094 0.000 0.898 160 Q HN 0.412 nan 8.270 nan 0.000 0.430 161 L N 1.306 122.456 121.223 -0.122 0.000 1.990 161 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 161 L C 2.397 179.208 176.870 -0.099 0.000 1.072 161 L CA 2.138 56.889 54.840 -0.149 0.000 0.755 161 L CB -0.751 41.258 42.059 -0.083 0.000 0.889 161 L HN 0.155 nan 8.230 nan 0.000 0.432 162 Q N -0.015 119.750 119.800 -0.059 0.000 2.084 162 Q HA -0.260 4.079 4.340 -0.000 0.000 0.202 162 Q C 2.388 178.355 176.000 -0.055 0.000 0.978 162 Q CA 2.244 58.021 55.803 -0.045 0.000 0.844 162 Q CB -0.332 28.392 28.738 -0.023 0.000 0.898 162 Q HN 0.561 nan 8.270 nan 0.000 0.426 163 K N -0.996 119.371 120.400 -0.054 0.000 2.103 163 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 163 K C 1.860 178.424 176.600 -0.060 0.000 1.048 163 K CA 1.299 57.557 56.287 -0.049 0.000 0.930 163 K CB -0.122 32.351 32.500 -0.044 0.000 0.716 163 K HN 0.132 nan 8.250 nan 0.000 0.444 164 V N 1.467 121.333 119.914 -0.080 0.000 2.237 164 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 164 V C 2.224 178.228 176.094 -0.150 0.000 1.046 164 V CA 2.027 64.264 62.300 -0.105 0.000 1.007 164 V CB -0.296 31.436 31.823 -0.152 0.000 0.638 164 V HN 0.337 nan 8.190 nan 0.000 0.445 165 I N 0.077 120.553 120.570 -0.157 0.000 2.163 165 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 165 I C 2.267 178.329 176.117 -0.092 0.000 1.085 165 I CA 1.831 63.049 61.300 -0.136 0.000 1.347 165 I CB -0.587 37.356 38.000 -0.094 0.000 1.044 165 I HN 0.358 nan 8.210 nan 0.000 0.408 166 D N 0.546 120.905 120.400 -0.069 0.000 2.092 166 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 166 D C 2.237 178.505 176.300 -0.053 0.000 0.994 166 D CA 1.860 55.829 54.000 -0.052 0.000 0.828 166 D CB -0.641 40.136 40.800 -0.039 0.000 0.963 166 D HN 0.267 nan 8.370 nan 0.000 0.450 167 T N 1.526 116.049 114.554 -0.053 0.000 2.759 167 T HA -0.126 4.223 4.350 -0.000 0.000 0.269 167 T C 1.947 176.615 174.700 -0.053 0.000 1.042 167 T CA 0.569 62.642 62.100 -0.045 0.000 1.140 167 T CB -0.114 68.734 68.868 -0.033 0.000 0.864 167 T HN 0.088 nan 8.240 nan 0.000 0.455 168 I N 1.616 122.141 120.570 -0.075 0.000 2.208 168 I HA -0.163 4.006 4.170 -0.000 0.000 0.245 168 I C 2.257 178.333 176.117 -0.068 0.000 1.097 168 I CA 1.575 62.826 61.300 -0.081 0.000 1.363 168 I CB -0.950 36.979 38.000 -0.118 0.000 1.051 168 I HN 0.356 nan 8.210 nan 0.000 0.413 169 K N 0.351 120.713 120.400 -0.064 0.000 2.007 169 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 169 K C 2.114 178.686 176.600 -0.046 0.000 1.047 169 K CA 2.051 58.306 56.287 -0.054 0.000 0.937 169 K CB -0.424 32.046 32.500 -0.050 0.000 0.718 169 K HN 0.481 nan 8.250 nan 0.000 0.438 170 T N -0.377 114.152 114.554 -0.041 0.000 2.812 170 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 170 T C 0.848 175.527 174.700 -0.034 0.000 1.042 170 T CA 0.660 62.739 62.100 -0.035 0.000 1.140 170 T CB -0.037 68.813 68.868 -0.030 0.000 0.870 170 T HN 0.004 nan 8.240 nan 0.000 0.445 171 N N 1.910 120.587 118.700 -0.037 0.000 2.733 171 N HA 0.232 4.972 4.740 -0.000 0.000 0.271 171 N C -2.376 173.107 175.510 -0.045 0.000 1.720 171 N CA -1.206 51.822 53.050 -0.036 0.000 0.803 171 N CB 1.793 40.263 38.487 -0.028 0.000 1.208 171 N HN 0.324 nan 8.380 nan 0.000 0.498 172 P HA -0.114 nan 4.420 nan 0.000 0.219 172 P C 0.328 177.568 177.300 -0.101 0.000 1.146 172 P CA 1.161 64.215 63.100 -0.077 0.000 0.808 172 P CB 0.493 32.144 31.700 -0.081 0.000 0.779 173 D N -0.281 120.068 120.400 -0.086 0.000 2.349 173 D HA -0.037 4.603 4.640 -0.000 0.000 0.224 173 D C 0.798 177.063 176.300 -0.058 0.000 1.029 173 D CA 0.422 54.365 54.000 -0.095 0.000 0.879 173 D CB -0.345 40.413 40.800 -0.070 0.000 0.906 173 D HN 0.324 nan 8.370 nan 0.000 0.528 174 D N 0.987 121.364 120.400 -0.039 0.000 2.423 174 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 174 D C 0.492 176.802 176.300 0.016 0.000 1.142 174 D CA 0.059 54.053 54.000 -0.011 0.000 0.884 174 D CB 0.895 41.688 40.800 -0.010 0.000 1.199 174 D HN 0.013 nan 8.370 nan 0.000 0.438 175 R N 2.362 122.879 120.500 0.029 0.000 2.577 175 R HA 0.159 4.498 4.340 -0.000 0.000 0.344 175 R C 0.567 176.890 176.300 0.039 0.000 1.037 175 R CA -0.236 55.897 56.100 0.055 0.000 1.102 175 R CB 0.565 30.897 30.300 0.053 0.000 1.313 175 R HN 0.174 nan 8.270 nan 0.000 0.561 176 R N 0.367 120.883 120.500 0.027 0.000 2.472 176 R HA 0.266 4.606 4.340 -0.000 0.000 0.279 176 R C 0.354 176.669 176.300 0.025 0.000 0.953 176 R CA 0.029 56.137 56.100 0.014 0.000 1.088 176 R CB 0.315 30.615 30.300 -0.000 0.000 1.197 176 R HN 0.082 nan 8.270 nan 0.000 0.536 177 I N 2.063 122.669 120.570 0.059 0.000 2.710 177 I HA 0.010 4.179 4.170 -0.000 0.000 0.307 177 I C -0.113 176.089 176.117 0.140 0.000 1.175 177 I CA 0.708 62.072 61.300 0.105 0.000 2.125 177 I CB -0.662 37.434 38.000 0.161 0.000 1.576 177 I HN 0.011 nan 8.210 nan 0.000 0.995 178 I N 4.252 124.858 120.570 0.059 0.000 2.562 178 I HA 0.463 4.633 4.170 -0.000 0.000 0.301 178 I C -0.164 175.952 176.117 -0.002 0.000 1.003 178 I CA -0.758 60.550 61.300 0.015 0.000 1.127 178 I CB 2.249 40.232 38.000 -0.028 0.000 1.304 178 I HN 0.395 nan 8.210 nan 0.000 0.446 179 M N 6.131 125.719 119.600 -0.019 0.000 2.106 179 M HA 0.372 4.851 4.480 -0.000 0.000 0.288 179 M C -1.549 174.760 176.300 0.014 0.000 0.941 179 M CA -0.199 55.068 55.300 -0.056 0.000 0.934 179 M CB 1.275 33.796 32.600 -0.131 0.000 1.551 179 M HN 0.695 nan 8.290 nan 0.000 0.437 180 C N 3.707 123.017 119.300 0.018 0.000 2.350 180 C HA 0.852 5.311 4.460 -0.000 0.000 0.348 180 C C 1.164 176.355 174.990 0.336 0.000 1.260 180 C CA 0.116 59.215 59.018 0.134 0.000 1.966 180 C CB 0.742 28.490 27.740 0.012 0.000 2.380 180 C HN 0.977 nan 8.230 nan 0.000 0.535 181 A N 4.829 127.931 122.820 0.471 0.000 2.431 181 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 181 A C 0.391 178.217 177.584 0.403 0.000 1.230 181 A CA -0.264 52.077 52.037 0.506 0.000 0.928 181 A CB 0.016 19.384 19.000 0.614 0.000 1.006 181 A HN 0.901 nan 8.150 nan 0.000 0.520 182 W N 2.140 123.594 121.300 0.256 0.000 2.357 182 W HA 0.368 5.028 4.660 -0.000 0.000 0.317 182 W C -1.006 175.659 176.519 0.244 0.000 1.101 182 W CA -0.489 56.971 57.345 0.192 0.000 1.380 182 W CB 0.533 30.084 29.460 0.151 0.000 1.266 182 W HN 0.204 nan 8.180 nan 0.000 0.419 183 N N 7.978 126.583 118.700 -0.158 0.000 2.706 183 N HA 0.210 4.950 4.740 -0.000 0.000 0.240 183 N C -1.805 173.528 175.510 -0.295 0.000 1.039 183 N CA -1.975 51.009 53.050 -0.110 0.000 0.888 183 N CB 1.472 39.794 38.487 -0.275 0.000 1.128 183 N HN 0.080 nan 8.380 nan 0.000 0.512 184 P HA -0.225 nan 4.420 nan 0.000 0.218 184 P C 1.310 178.539 177.300 -0.118 0.000 1.154 184 P CA 1.339 64.364 63.100 -0.124 0.000 0.872 184 P CB 0.333 32.085 31.700 0.086 0.000 0.790 185 R N -0.357 120.091 120.500 -0.086 0.000 2.096 185 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 185 R C 1.070 177.307 176.300 -0.106 0.000 1.127 185 R CA 1.721 57.777 56.100 -0.073 0.000 0.968 185 R CB -0.493 29.772 30.300 -0.058 0.000 0.861 185 R HN 0.085 nan 8.270 nan 0.000 0.440 186 D N 0.219 120.517 120.400 -0.171 0.000 2.340 186 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 186 D C 1.694 177.871 176.300 -0.204 0.000 1.039 186 D CA 0.124 54.014 54.000 -0.183 0.000 0.866 186 D CB 0.198 40.868 40.800 -0.217 0.000 0.913 186 D HN 0.232 nan 8.370 nan 0.000 0.523 187 L N 1.014 122.098 121.223 -0.231 0.000 1.956 187 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 187 L C -0.451 176.364 176.870 -0.091 0.000 1.073 187 L CA 1.680 56.384 54.840 -0.227 0.000 0.762 187 L CB -1.620 40.290 42.059 -0.247 0.000 0.889 187 L HN 0.044 nan 8.230 nan 0.000 0.433 188 P HA -0.170 nan 4.420 nan 0.000 0.222 188 P C 1.346 178.752 177.300 0.177 0.000 1.142 188 P CA 1.324 64.458 63.100 0.057 0.000 0.788 188 P CB 0.018 31.745 31.700 0.045 0.000 0.767 189 L N -3.542 117.712 121.223 0.051 0.000 2.616 189 L HA 0.205 4.544 4.340 -0.000 0.000 0.229 189 L C 1.096 177.828 176.870 -0.230 0.000 1.110 189 L CA -0.081 54.725 54.840 -0.057 0.000 0.884 189 L CB -0.281 41.680 42.059 -0.165 0.000 1.115 189 L HN 0.019 nan 8.230 nan 0.000 0.481 190 M N -0.443 119.100 119.600 -0.095 0.000 2.314 190 M HA 0.287 4.766 4.480 -0.000 0.000 0.342 190 M C 1.394 177.765 176.300 0.117 0.000 1.171 190 M CA -0.192 55.053 55.300 -0.092 0.000 1.098 190 M CB 1.815 34.342 32.600 -0.122 0.000 1.559 190 M HN 0.013 nan 8.290 nan 0.000 0.459 191 A N 3.268 126.188 122.820 0.166 0.000 1.972 191 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 191 A C 0.463 178.259 177.584 0.354 0.000 1.169 191 A CA 1.171 53.431 52.037 0.372 0.000 0.635 191 A CB -0.208 19.015 19.000 0.371 0.000 0.810 191 A HN 0.677 nan 8.150 nan 0.000 0.446 192 L N -5.382 115.974 121.223 0.222 0.000 2.672 192 L HA 0.576 4.916 4.340 -0.000 0.000 0.256 192 L C -3.603 173.320 176.870 0.089 0.000 0.946 192 L CA -2.463 52.478 54.840 0.169 0.000 0.889 192 L CB 0.044 42.203 42.059 0.168 0.000 1.441 192 L HN -0.195 nan 8.230 nan 0.000 0.418 193 P HA 0.338 nan 4.420 nan 0.000 0.269 193 P C -2.539 174.826 177.300 0.109 0.000 1.215 193 P CA -0.374 62.744 63.100 0.030 0.000 0.780 193 P CB -0.115 31.678 31.700 0.155 0.000 0.898 194 P HA 0.102 nan 4.420 nan 0.000 0.278 194 P C -0.093 177.439 177.300 0.386 0.000 1.238 194 P CA -0.169 63.022 63.100 0.152 0.000 0.794 194 P CB 0.944 32.627 31.700 -0.027 0.000 0.955 195 C N 0.172 119.653 119.300 0.302 0.000 2.527 195 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 195 C C 1.154 176.280 174.990 0.226 0.000 1.353 195 C CA 0.351 59.471 59.018 0.170 0.000 1.749 195 C CB -1.288 26.448 27.740 -0.008 0.000 2.088 195 C HN 0.540 nan 8.230 nan 0.000 0.508 196 H N 0.597 119.990 119.070 0.539 0.000 2.914 196 H HA 0.376 4.932 4.556 -0.000 0.000 0.264 196 H C 1.039 176.654 175.328 0.480 0.000 1.433 196 H CA 0.215 56.518 56.048 0.424 0.000 1.342 196 H CB -0.021 29.991 29.762 0.416 0.000 1.582 196 H HN 0.349 nan 8.280 nan 0.000 0.525 197 A N 3.847 126.960 122.820 0.488 0.000 1.849 197 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 197 A C 0.921 178.723 177.584 0.365 0.000 1.202 197 A CA 1.823 54.112 52.037 0.419 0.000 0.629 197 A CB -0.146 18.972 19.000 0.198 0.000 0.834 197 A HN 0.595 nan 8.150 nan 0.000 0.447 198 L N -5.022 116.352 121.223 0.252 0.000 2.600 198 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 198 L C -0.746 176.151 176.870 0.046 0.000 1.048 198 L CA -0.950 53.982 54.840 0.153 0.000 0.869 198 L CB 1.525 43.619 42.059 0.059 0.000 1.482 198 L HN 0.688 nan 8.230 nan 0.000 0.408 199 C N -0.370 118.902 119.300 -0.048 0.000 2.783 199 C HA 0.843 5.303 4.460 -0.000 0.000 0.312 199 C C -0.796 174.022 174.990 -0.287 0.000 1.182 199 C CA -0.348 58.543 59.018 -0.211 0.000 1.432 199 C CB 1.367 28.923 27.740 -0.306 0.000 1.933 199 C HN 1.177 nan 8.230 nan 0.000 0.473 200 Q N 1.265 120.854 119.800 -0.352 0.000 2.365 200 Q HA 0.748 5.088 4.340 -0.000 0.000 0.269 200 Q C -1.736 174.013 176.000 -0.417 0.000 1.061 200 Q CA -0.425 55.216 55.803 -0.271 0.000 0.816 200 Q CB 1.679 30.346 28.738 -0.118 0.000 1.325 200 Q HN 0.752 nan 8.270 nan 0.000 0.446 201 F N 1.655 121.637 119.950 0.052 0.000 2.523 201 F HA 0.520 5.047 4.527 -0.000 0.000 0.329 201 F C -0.767 175.127 175.800 0.157 0.000 1.061 201 F CA -0.586 57.465 58.000 0.085 0.000 0.967 201 F CB 1.354 40.379 39.000 0.041 0.000 1.218 201 F HN 0.479 nan 8.300 nan 0.000 0.480 202 Y N 0.755 121.177 120.300 0.203 0.000 2.470 202 Y HA 0.707 5.257 4.550 -0.000 0.000 0.341 202 Y C -1.884 174.066 175.900 0.084 0.000 1.021 202 Y CA -1.105 57.054 58.100 0.098 0.000 1.025 202 Y CB 1.734 40.224 38.460 0.049 0.000 1.266 202 Y HN 0.329 nan 8.280 nan 0.000 0.448 203 V N 6.906 126.609 119.914 -0.352 0.000 2.443 203 V HA 0.715 4.835 4.120 -0.000 0.000 0.293 203 V C -1.314 174.499 176.094 -0.468 0.000 1.021 203 V CA -0.761 61.369 62.300 -0.283 0.000 0.848 203 V CB 1.426 33.159 31.823 -0.149 0.000 0.998 203 V HN 0.623 nan 8.190 nan 0.000 0.424 204 V N 5.307 125.038 119.914 -0.305 0.000 2.891 204 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 204 V C -0.380 175.671 176.094 -0.071 0.000 1.171 204 V CA -0.576 61.594 62.300 -0.217 0.000 0.943 204 V CB 2.223 33.917 31.823 -0.214 0.000 1.037 204 V HN 0.969 nan 8.190 nan 0.000 0.427 205 N N 4.193 122.861 118.700 -0.054 0.000 2.714 205 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 205 N C 0.801 176.300 175.510 -0.020 0.000 1.024 205 N CA 1.856 54.892 53.050 -0.023 0.000 0.726 205 N CB -1.251 37.236 38.487 -0.000 0.000 0.908 205 N HN 1.874 nan 8.380 nan 0.000 0.542 206 S N -2.929 112.751 115.700 -0.034 0.000 3.225 206 S HA -0.323 4.146 4.470 -0.000 0.000 0.308 206 S C -0.031 174.557 174.600 -0.019 0.000 1.270 206 S CA 1.848 60.031 58.200 -0.029 0.000 1.011 206 S CB -1.417 61.772 63.200 -0.020 0.000 1.138 206 S HN 0.619 nan 8.310 nan 0.000 0.661 207 E N 0.055 120.248 120.200 -0.011 0.000 2.204 207 E HA 0.630 4.980 4.350 -0.000 0.000 0.276 207 E C -0.597 176.018 176.600 0.025 0.000 0.974 207 E CA -0.909 55.498 56.400 0.011 0.000 0.815 207 E CB 1.281 31.003 29.700 0.037 0.000 1.119 207 E HN 0.342 nan 8.360 nan 0.000 0.393 208 L N 2.158 123.400 121.223 0.033 0.000 2.287 208 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 208 L C -0.953 176.005 176.870 0.147 0.000 1.022 208 L CA 0.059 54.944 54.840 0.075 0.000 0.814 208 L CB 1.506 43.581 42.059 0.028 0.000 1.217 208 L HN 0.316 nan 8.230 nan 0.000 0.420 209 S N 3.480 119.329 115.700 0.248 0.000 2.566 209 S HA 0.724 5.194 4.470 -0.000 0.000 0.298 209 S C -1.414 173.366 174.600 0.300 0.000 1.083 209 S CA -0.564 57.789 58.200 0.255 0.000 0.978 209 S CB 1.658 64.996 63.200 0.231 0.000 1.073 209 S HN 0.826 nan 8.310 nan 0.000 0.491 210 C N 2.343 121.774 119.300 0.218 0.000 2.698 210 C HA 0.715 5.175 4.460 -0.000 0.000 0.309 210 C C -0.994 174.014 174.990 0.029 0.000 1.186 210 C CA -0.297 58.749 59.018 0.048 0.000 1.474 210 C CB 1.158 28.967 27.740 0.115 0.000 2.020 210 C HN 0.972 nan 8.230 nan 0.000 0.474 211 Q N 3.277 122.990 119.800 -0.145 0.000 2.365 211 Q HA 0.775 5.115 4.340 -0.000 0.000 0.269 211 Q C -1.733 174.173 176.000 -0.156 0.000 1.061 211 Q CA -0.658 55.050 55.803 -0.158 0.000 0.816 211 Q CB 1.938 30.571 28.738 -0.174 0.000 1.325 211 Q HN 0.785 nan 8.270 nan 0.000 0.446 212 L N 3.638 124.788 121.223 -0.121 0.000 2.365 212 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 212 L C -2.104 174.685 176.870 -0.134 0.000 1.000 212 L CA -0.543 54.206 54.840 -0.152 0.000 0.819 212 L CB 1.728 43.692 42.059 -0.159 0.000 1.284 212 L HN 0.713 nan 8.230 nan 0.000 0.418 213 Y N 3.989 124.190 120.300 -0.165 0.000 2.402 213 Y HA 0.483 5.032 4.550 -0.000 0.000 0.332 213 Y C -0.480 175.396 175.900 -0.041 0.000 0.960 213 Y CA -0.218 57.798 58.100 -0.139 0.000 1.228 213 Y CB 0.962 39.351 38.460 -0.119 0.000 1.120 213 Y HN 0.722 nan 8.280 nan 0.000 0.491 214 Q N 6.314 125.886 119.800 -0.380 0.000 2.303 214 Q HA 0.240 4.579 4.340 -0.000 0.000 0.257 214 Q C 1.076 176.911 176.000 -0.275 0.000 0.941 214 Q CA -0.600 55.146 55.803 -0.095 0.000 0.931 214 Q CB 0.949 29.692 28.738 0.008 0.000 1.215 214 Q HN 0.960 nan 8.270 nan 0.000 0.437 215 R N 1.105 121.625 120.500 0.035 0.000 2.115 215 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 215 R C 0.225 176.580 176.300 0.091 0.000 1.111 215 R CA 1.042 57.205 56.100 0.105 0.000 0.976 215 R CB 0.094 30.485 30.300 0.151 0.000 0.870 215 R HN 0.414 nan 8.270 nan 0.000 0.445 216 S N -1.110 114.658 115.700 0.115 0.000 2.537 216 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 216 S C -0.790 173.918 174.600 0.179 0.000 1.148 216 S CA -0.358 57.952 58.200 0.183 0.000 0.868 216 S CB 2.157 65.498 63.200 0.235 0.000 1.115 216 S HN 0.389 nan 8.310 nan 0.000 0.461 217 G N 0.677 109.550 108.800 0.120 0.000 2.766 217 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 217 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 217 G C -2.007 172.663 174.900 -0.384 0.000 1.431 217 G CA -0.665 44.436 45.100 0.001 0.000 1.042 217 G HN 0.804 nan 8.290 nan 0.000 0.542 218 D N 2.832 123.045 120.400 -0.312 0.000 2.374 218 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 218 D C 1.891 178.133 176.300 -0.097 0.000 1.229 218 D CA -0.563 53.205 54.000 -0.388 0.000 0.895 218 D CB 0.594 41.300 40.800 -0.156 0.000 1.046 218 D HN 0.122 nan 8.370 nan 0.000 0.498 219 M N 2.735 122.281 119.600 -0.091 0.000 2.260 219 M HA -0.045 4.434 4.480 -0.000 0.000 0.261 219 M C 1.885 178.290 176.300 0.175 0.000 1.066 219 M CA 1.137 56.481 55.300 0.073 0.000 1.082 219 M CB -1.208 31.382 32.600 -0.016 0.000 1.388 219 M HN 0.549 nan 8.290 nan 0.000 0.419 220 G N -0.219 108.657 108.800 0.127 0.000 2.439 220 G HA2 0.007 3.966 3.960 -0.000 0.000 0.212 220 G HA3 0.007 3.966 3.960 -0.000 0.000 0.212 220 G C 1.459 176.463 174.900 0.173 0.000 1.199 220 G CA 0.113 45.316 45.100 0.172 0.000 0.807 220 G HN 0.279 nan 8.290 nan 0.000 0.537 221 L N 0.712 122.025 121.223 0.150 0.000 2.269 221 L HA 0.264 4.604 4.340 -0.000 0.000 0.200 221 L C 2.920 179.875 176.870 0.140 0.000 1.069 221 L CA 1.490 56.411 54.840 0.134 0.000 0.804 221 L CB -1.716 40.414 42.059 0.117 0.000 0.987 221 L HN 0.282 nan 8.230 nan 0.000 0.468 222 G N 0.192 109.067 108.800 0.126 0.000 2.556 222 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 222 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 222 G C 1.698 176.744 174.900 0.244 0.000 1.258 222 G CA 1.142 46.341 45.100 0.166 0.000 0.811 222 G HN 0.107 nan 8.290 nan 0.000 0.557 223 V N 2.534 122.581 119.914 0.221 0.000 2.280 223 V HA -0.243 3.877 4.120 -0.000 0.000 0.258 223 V C 0.444 176.607 176.094 0.115 0.000 1.081 223 V CA 2.776 65.206 62.300 0.216 0.000 1.070 223 V CB -1.471 30.516 31.823 0.274 0.000 0.666 223 V HN 0.336 nan 8.190 nan 0.000 0.450 224 P HA -0.177 nan 4.420 nan 0.000 0.215 224 P C 1.707 179.045 177.300 0.062 0.000 1.153 224 P CA 1.520 64.602 63.100 -0.031 0.000 0.853 224 P CB -0.139 31.563 31.700 0.003 0.000 0.788 225 F N 0.915 120.892 119.950 0.044 0.000 2.075 225 F HA -0.230 4.296 4.527 -0.000 0.000 0.297 225 F C 1.750 177.586 175.800 0.059 0.000 1.113 225 F CA 1.867 59.908 58.000 0.069 0.000 1.218 225 F CB -1.036 38.029 39.000 0.109 0.000 0.984 225 F HN -0.123 nan 8.300 nan 0.000 0.472 226 N N 0.509 119.391 118.700 0.303 0.000 2.104 226 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 226 N C 1.948 177.493 175.510 0.058 0.000 1.024 226 N CA 1.813 55.018 53.050 0.258 0.000 0.853 226 N CB -0.316 38.435 38.487 0.439 0.000 1.008 226 N HN 0.308 nan 8.380 nan 0.000 0.424 227 I N 1.163 121.691 120.570 -0.071 0.000 2.127 227 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 227 I C 2.528 178.409 176.117 -0.393 0.000 1.075 227 I CA 1.196 62.384 61.300 -0.187 0.000 1.334 227 I CB -0.500 37.312 38.000 -0.315 0.000 1.040 227 I HN 0.205 nan 8.210 nan 0.000 0.405 228 A N -0.240 122.400 122.820 -0.300 0.000 1.908 228 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 228 A C 2.484 179.962 177.584 -0.176 0.000 1.181 228 A CA 2.349 54.268 52.037 -0.195 0.000 0.627 228 A CB -0.909 18.079 19.000 -0.020 0.000 0.818 228 A HN 0.384 nan 8.150 nan 0.000 0.445 229 S N -1.802 113.707 115.700 -0.318 0.000 2.365 229 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 229 S C 1.801 176.145 174.600 -0.426 0.000 1.039 229 S CA 1.841 59.808 58.200 -0.389 0.000 1.033 229 S CB -0.469 62.507 63.200 -0.374 0.000 0.887 229 S HN 0.679 nan 8.310 nan 0.000 0.447 230 Y N 0.790 120.869 120.300 -0.368 0.000 2.475 230 Y HA 0.240 4.790 4.550 -0.000 0.000 0.289 230 Y C 2.293 177.878 175.900 -0.525 0.000 1.121 230 Y CA 0.391 58.248 58.100 -0.407 0.000 1.257 230 Y CB -0.366 37.817 38.460 -0.461 0.000 1.026 230 Y HN 0.289 nan 8.280 nan 0.000 0.555 231 A N -0.227 122.243 122.820 -0.582 0.000 1.897 231 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 231 A C 2.086 179.689 177.584 0.033 0.000 1.181 231 A CA 1.352 53.106 52.037 -0.471 0.000 0.620 231 A CB -0.890 17.576 19.000 -0.890 0.000 0.821 231 A HN 0.399 nan 8.150 nan 0.000 0.443 232 L N -0.545 120.757 121.223 0.131 0.000 2.017 232 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 232 L C 2.212 179.110 176.870 0.047 0.000 1.073 232 L CA 2.100 57.065 54.840 0.208 0.000 0.745 232 L CB -0.757 41.267 42.059 -0.060 0.000 0.894 232 L HN 0.326 nan 8.230 nan 0.000 0.432 233 L N -0.679 120.511 121.223 -0.056 0.000 2.012 233 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 233 L C 2.352 179.269 176.870 0.079 0.000 1.073 233 L CA 2.584 57.410 54.840 -0.023 0.000 0.748 233 L CB -1.151 40.892 42.059 -0.027 0.000 0.891 233 L HN 0.395 nan 8.230 nan 0.000 0.431 234 T N -1.614 113.024 114.554 0.140 0.000 2.746 234 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 234 T C 1.705 176.434 174.700 0.049 0.000 1.039 234 T CA 1.801 63.989 62.100 0.147 0.000 1.142 234 T CB -0.538 68.423 68.868 0.155 0.000 0.866 234 T HN 0.330 nan 8.240 nan 0.000 0.444 235 Y N 1.208 121.561 120.300 0.089 0.000 2.128 235 Y HA -0.130 4.419 4.550 -0.000 0.000 0.284 235 Y C 2.568 178.552 175.900 0.140 0.000 1.154 235 Y CA 1.358 59.535 58.100 0.129 0.000 1.149 235 Y CB -0.449 38.113 38.460 0.171 0.000 0.976 235 Y HN 0.144 nan 8.280 nan 0.000 0.505 236 M N -0.557 119.163 119.600 0.200 0.000 2.084 236 M HA -0.285 4.195 4.480 -0.000 0.000 0.259 236 M C 2.130 178.572 176.300 0.238 0.000 1.072 236 M CA 1.982 57.338 55.300 0.094 0.000 1.107 236 M CB -0.723 31.748 32.600 -0.215 0.000 1.299 236 M HN 0.203 nan 8.290 nan 0.000 0.413 237 I N 0.098 120.724 120.570 0.092 0.000 2.335 237 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 237 I C 2.652 178.782 176.117 0.021 0.000 1.129 237 I CA 1.156 62.463 61.300 0.013 0.000 1.402 237 I CB -0.718 37.159 38.000 -0.206 0.000 1.069 237 I HN 0.323 nan 8.210 nan 0.000 0.424 238 A N 0.235 123.079 122.820 0.039 0.000 1.898 238 A HA -0.276 4.043 4.320 -0.000 0.000 0.216 238 A C 2.196 179.834 177.584 0.089 0.000 1.181 238 A CA 1.881 53.931 52.037 0.021 0.000 0.620 238 A CB -0.896 18.084 19.000 -0.033 0.000 0.819 238 A HN 0.490 nan 8.150 nan 0.000 0.442 239 H N 0.059 119.193 119.070 0.107 0.000 2.319 239 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 239 H C 1.676 177.075 175.328 0.117 0.000 1.092 239 H CA 2.206 58.349 56.048 0.157 0.000 1.302 239 H CB -0.243 29.703 29.762 0.306 0.000 1.373 239 H HN 0.425 nan 8.280 nan 0.000 0.497 240 I N -0.163 120.469 120.570 0.103 0.000 2.439 240 I HA -0.173 3.996 4.170 -0.000 0.000 0.251 240 I C 1.912 177.991 176.117 -0.062 0.000 1.139 240 I CA 1.604 62.899 61.300 -0.009 0.000 1.438 240 I CB -0.215 37.844 38.000 0.098 0.000 1.085 240 I HN 0.486 nan 8.210 nan 0.000 0.427 241 T N -2.333 112.196 114.554 -0.043 0.000 3.107 241 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 241 T C 1.437 176.100 174.700 -0.063 0.000 1.096 241 T CA 0.352 62.417 62.100 -0.059 0.000 1.012 241 T CB 0.348 69.176 68.868 -0.066 0.000 0.977 241 T HN 0.474 nan 8.240 nan 0.000 0.527 242 G N 1.282 110.038 108.800 -0.072 0.000 2.198 242 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.257 242 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.257 242 G C -0.206 174.672 174.900 -0.037 0.000 1.042 242 G CA 0.321 45.383 45.100 -0.064 0.000 0.791 242 G HN 0.640 nan 8.290 nan 0.000 0.502 243 L N -1.361 119.846 121.223 -0.026 0.000 2.303 243 L HA 0.639 4.978 4.340 -0.000 0.000 0.266 243 L C 0.578 177.441 176.870 -0.012 0.000 1.011 243 L CA -1.231 53.596 54.840 -0.022 0.000 0.818 243 L CB 1.579 43.620 42.059 -0.031 0.000 1.326 243 L HN -0.029 nan 8.230 nan 0.000 0.435 244 K N 1.427 121.819 120.400 -0.013 0.000 2.201 244 K HA 0.350 4.670 4.320 -0.000 0.000 0.278 244 K C -2.444 174.124 176.600 -0.054 0.000 1.027 244 K CA -1.661 54.614 56.287 -0.018 0.000 0.909 244 K CB 1.071 33.573 32.500 0.002 0.000 1.062 244 K HN 0.174 nan 8.250 nan 0.000 0.465 245 P HA -0.080 nan 4.420 nan 0.000 0.264 245 P C -0.070 177.186 177.300 -0.074 0.000 1.193 245 P CA 0.261 63.233 63.100 -0.213 0.000 0.763 245 P CB 0.993 32.335 31.700 -0.597 0.000 0.810 246 G N 2.972 111.769 108.800 -0.005 0.000 2.756 246 G HA2 0.116 4.076 3.960 -0.000 0.000 0.203 246 G HA3 0.116 4.076 3.960 -0.000 0.000 0.203 246 G C -0.327 174.613 174.900 0.065 0.000 2.015 246 G CA 0.095 45.223 45.100 0.047 0.000 0.835 246 G HN 0.373 nan 8.290 nan 0.000 0.648 247 D N -0.898 119.557 120.400 0.092 0.000 2.374 247 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 247 D C -1.628 174.778 176.300 0.176 0.000 0.991 247 D CA -0.292 53.768 54.000 0.099 0.000 0.960 247 D CB 2.625 43.444 40.800 0.032 0.000 1.284 247 D HN 0.075 nan 8.370 nan 0.000 0.512 248 F N 2.134 122.116 119.950 0.054 0.000 2.496 248 F HA 0.365 4.891 4.527 -0.000 0.000 0.341 248 F C -1.381 174.475 175.800 0.093 0.000 1.134 248 F CA -0.998 57.047 58.000 0.073 0.000 0.968 248 F CB 0.587 39.639 39.000 0.085 0.000 1.205 248 F HN 0.052 nan 8.300 nan 0.000 0.436 249 I N 5.739 125.952 120.570 -0.597 0.000 2.331 249 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 249 I C -0.524 175.094 176.117 -0.831 0.000 0.998 249 I CA -0.462 60.478 61.300 -0.601 0.000 1.267 249 I CB 0.824 38.618 38.000 -0.342 0.000 1.386 249 I HN 0.634 nan 8.210 nan 0.000 0.476 250 H N 4.564 123.193 119.070 -0.735 0.000 2.581 250 H HA 0.438 4.994 4.556 -0.000 0.000 0.308 250 H C -0.735 174.432 175.328 -0.268 0.000 1.040 250 H CA -0.041 55.727 56.048 -0.466 0.000 1.231 250 H CB 0.878 30.539 29.762 -0.168 0.000 1.396 250 H HN 0.537 nan 8.280 nan 0.000 0.467 251 T N 6.390 120.609 114.554 -0.558 0.000 2.794 251 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 251 T C -0.220 174.049 174.700 -0.718 0.000 0.987 251 T CA -0.619 61.183 62.100 -0.496 0.000 0.993 251 T CB 0.601 69.281 68.868 -0.312 0.000 0.939 251 T HN 0.415 nan 8.240 nan 0.000 0.449 252 L N 1.600 122.476 121.223 -0.578 0.000 2.333 252 L HA 0.696 5.035 4.340 -0.000 0.000 0.269 252 L C 1.172 177.734 176.870 -0.513 0.000 1.010 252 L CA -0.609 53.919 54.840 -0.519 0.000 0.818 252 L CB 1.921 43.826 42.059 -0.257 0.000 1.306 252 L HN 0.821 nan 8.230 nan 0.000 0.430 253 G N -0.558 108.010 108.800 -0.387 0.000 2.543 253 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.221 253 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.221 253 G C -0.259 174.758 174.900 0.196 0.000 1.902 253 G CA 0.079 45.097 45.100 -0.137 0.000 0.838 253 G HN 0.539 nan 8.290 nan 0.000 0.650 254 D N 1.829 122.412 120.400 0.305 0.000 2.468 254 D HA 0.488 5.127 4.640 -0.000 0.000 0.218 254 D C -0.013 176.463 176.300 0.293 0.000 1.155 254 D CA -0.379 53.819 54.000 0.331 0.000 0.924 254 D CB 0.518 41.463 40.800 0.243 0.000 1.029 254 D HN 0.255 nan 8.370 nan 0.000 0.515 255 A N 5.491 128.422 122.820 0.186 0.000 2.310 255 A HA 0.395 4.715 4.320 -0.000 0.000 0.300 255 A C 0.035 177.692 177.584 0.120 0.000 1.269 255 A CA -0.453 51.639 52.037 0.092 0.000 0.909 255 A CB 0.064 19.096 19.000 0.052 0.000 1.144 255 A HN 0.707 nan 8.150 nan 0.000 0.540 256 H N 0.591 119.671 119.070 0.018 0.000 2.855 256 H HA 0.810 5.366 4.556 -0.000 0.000 0.363 256 H C -1.593 173.706 175.328 -0.048 0.000 1.185 256 H CA -1.434 54.601 56.048 -0.022 0.000 1.174 256 H CB 1.565 31.290 29.762 -0.063 0.000 1.857 256 H HN 0.408 nan 8.280 nan 0.000 0.565 257 I N 1.290 121.895 120.570 0.058 0.000 2.656 257 I HA 0.158 4.327 4.170 -0.000 0.000 0.292 257 I C -0.846 175.304 176.117 0.056 0.000 1.144 257 I CA -0.810 60.504 61.300 0.023 0.000 1.038 257 I CB 2.591 40.625 38.000 0.056 0.000 1.244 257 I HN 0.522 nan 8.210 nan 0.000 0.420 258 Y N 4.975 125.296 120.300 0.035 0.000 2.497 258 Y HA 0.063 4.613 4.550 -0.000 0.000 0.334 258 Y C 1.422 177.278 175.900 -0.073 0.000 1.199 258 Y CA -0.355 57.684 58.100 -0.102 0.000 1.425 258 Y CB 0.854 39.053 38.460 -0.435 0.000 1.291 258 Y HN 0.519 nan 8.280 nan 0.000 0.562 259 L N 1.768 123.078 121.223 0.145 0.000 2.046 259 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 259 L C 1.448 178.357 176.870 0.065 0.000 1.077 259 L CA 1.093 55.981 54.840 0.080 0.000 0.747 259 L CB -0.375 41.715 42.059 0.053 0.000 0.896 259 L HN 0.703 nan 8.230 nan 0.000 0.432 260 N N -0.677 118.030 118.700 0.011 0.000 2.609 260 N HA -0.122 4.617 4.740 -0.000 0.000 0.190 260 N C 0.992 176.630 175.510 0.214 0.000 1.157 260 N CA 0.871 53.944 53.050 0.039 0.000 0.918 260 N CB -0.281 38.180 38.487 -0.043 0.000 0.978 260 N HN 0.579 nan 8.380 nan 0.000 0.448 261 H N -1.157 117.974 119.070 0.101 0.000 2.893 261 H HA 0.307 4.862 4.556 -0.000 0.000 0.270 261 H C 1.495 176.864 175.328 0.068 0.000 1.095 261 H CA -0.324 55.781 56.048 0.094 0.000 1.186 261 H CB 0.819 30.669 29.762 0.147 0.000 1.562 261 H HN 0.077 nan 8.280 nan 0.000 0.536 262 I N 1.109 121.781 120.570 0.171 0.000 2.454 262 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 262 I C 1.833 177.993 176.117 0.071 0.000 1.156 262 I CA 1.062 62.422 61.300 0.100 0.000 1.433 262 I CB 0.115 38.156 38.000 0.069 0.000 1.082 262 I HN 0.321 nan 8.210 nan 0.000 0.432 263 E N 0.998 121.243 120.200 0.074 0.000 2.024 263 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 263 E C -0.394 176.226 176.600 0.033 0.000 0.974 263 E CA 0.932 57.359 56.400 0.044 0.000 0.810 263 E CB -1.959 27.765 29.700 0.039 0.000 0.775 263 E HN 0.364 nan 8.360 nan 0.000 0.453 264 P HA -0.132 nan 4.420 nan 0.000 0.217 264 P C 1.811 179.116 177.300 0.008 0.000 1.148 264 P CA 1.098 64.202 63.100 0.006 0.000 0.828 264 P CB -0.030 31.657 31.700 -0.022 0.000 0.783 265 L N -0.396 120.845 121.223 0.031 0.000 2.056 265 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 265 L C 2.813 179.689 176.870 0.011 0.000 1.078 265 L CA 1.651 56.509 54.840 0.029 0.000 0.749 265 L CB -0.716 41.374 42.059 0.052 0.000 0.901 265 L HN -0.081 nan 8.230 nan 0.000 0.433 266 K N 0.101 120.508 120.400 0.012 0.000 2.103 266 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 266 K C 2.003 178.597 176.600 -0.011 0.000 1.048 266 K CA 1.390 57.677 56.287 -0.000 0.000 0.930 266 K CB -0.190 32.313 32.500 0.005 0.000 0.716 266 K HN 0.274 nan 8.250 nan 0.000 0.444 267 I N 0.777 121.340 120.570 -0.011 0.000 2.179 267 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 267 I C 2.752 178.842 176.117 -0.044 0.000 1.088 267 I CA 1.257 62.543 61.300 -0.024 0.000 1.357 267 I CB -0.268 37.720 38.000 -0.020 0.000 1.051 267 I HN 0.261 nan 8.210 nan 0.000 0.409 268 Q N 1.200 120.979 119.800 -0.035 0.000 2.167 268 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 268 Q C 2.306 178.275 176.000 -0.052 0.000 0.970 268 Q CA 1.224 56.997 55.803 -0.050 0.000 0.855 268 Q CB -0.008 28.728 28.738 -0.003 0.000 0.911 268 Q HN 0.530 nan 8.270 nan 0.000 0.438 269 L N 0.433 121.637 121.223 -0.031 0.000 2.353 269 L HA -0.176 4.163 4.340 -0.000 0.000 0.220 269 L C 1.844 178.689 176.870 -0.042 0.000 1.133 269 L CA 0.955 55.777 54.840 -0.030 0.000 0.798 269 L CB -0.102 41.942 42.059 -0.025 0.000 0.922 269 L HN 0.321 nan 8.230 nan 0.000 0.445 270 Q N -0.518 119.248 119.800 -0.057 0.000 2.360 270 Q HA 0.092 4.431 4.340 -0.000 0.000 0.202 270 Q C 0.189 176.134 176.000 -0.093 0.000 0.915 270 Q CA -0.109 55.659 55.803 -0.058 0.000 0.943 270 Q CB 0.429 29.140 28.738 -0.046 0.000 1.064 270 Q HN 0.409 nan 8.270 nan 0.000 0.511 271 R N 1.485 121.894 120.500 -0.153 0.000 2.438 271 R HA 0.110 4.450 4.340 -0.000 0.000 0.287 271 R C -0.109 176.108 176.300 -0.139 0.000 1.077 271 R CA -0.042 55.887 56.100 -0.285 0.000 1.034 271 R CB 0.639 30.584 30.300 -0.590 0.000 0.993 271 R HN 0.098 nan 8.270 nan 0.000 0.459 272 E N 4.657 124.840 120.200 -0.028 0.000 2.180 272 E HA 0.139 4.489 4.350 -0.000 0.000 0.283 272 E C -2.145 174.499 176.600 0.073 0.000 1.061 272 E CA -2.090 54.327 56.400 0.028 0.000 0.861 272 E CB 0.761 30.492 29.700 0.052 0.000 1.056 272 E HN 0.222 nan 8.360 nan 0.000 0.407 273 P HA -0.031 nan 4.420 nan 0.000 0.264 273 P C -0.882 176.276 177.300 -0.237 0.000 1.183 273 P CA 0.470 63.379 63.100 -0.319 0.000 0.763 273 P CB 0.512 31.701 31.700 -0.851 0.000 0.807 274 R N 4.161 124.590 120.500 -0.119 0.000 2.573 274 R HA 0.434 4.773 4.340 -0.000 0.000 0.272 274 R C -2.244 174.155 176.300 0.165 0.000 1.009 274 R CA -2.165 53.931 56.100 -0.006 0.000 1.059 274 R CB -0.013 30.244 30.300 -0.071 0.000 1.112 274 R HN 0.318 nan 8.270 nan 0.000 0.517 275 P HA -0.129 nan 4.420 nan 0.000 0.261 275 P C -0.674 176.730 177.300 0.174 0.000 1.173 275 P CA 0.528 63.697 63.100 0.116 0.000 0.760 275 P CB 0.261 32.001 31.700 0.067 0.000 0.783 276 F N 5.289 125.295 119.950 0.093 0.000 2.553 276 F HA 0.129 4.655 4.527 -0.000 0.000 0.356 276 F C -1.062 174.779 175.800 0.067 0.000 1.142 276 F CA -1.859 56.199 58.000 0.096 0.000 1.322 276 F CB -0.729 38.284 39.000 0.021 0.000 1.126 276 F HN 0.315 nan 8.300 nan 0.000 0.599 277 P HA 0.131 nan 4.420 nan 0.000 0.286 277 P C -0.952 176.367 177.300 0.032 0.000 1.293 277 P CA -0.395 62.772 63.100 0.112 0.000 0.770 277 P CB 1.015 32.726 31.700 0.018 0.000 1.206 278 K N -0.318 120.048 120.400 -0.058 0.000 2.267 278 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 278 K C -0.688 175.774 176.600 -0.230 0.000 0.954 278 K CA -0.903 55.337 56.287 -0.078 0.000 0.824 278 K CB 1.664 34.144 32.500 -0.033 0.000 1.167 278 K HN 0.340 nan 8.250 nan 0.000 0.431 279 L N 1.963 123.021 121.223 -0.275 0.000 2.341 279 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 279 L C -0.991 175.748 176.870 -0.218 0.000 1.005 279 L CA -0.186 54.405 54.840 -0.416 0.000 0.818 279 L CB 1.295 42.909 42.059 -0.741 0.000 1.259 279 L HN 0.486 nan 8.230 nan 0.000 0.418 280 R N 5.080 125.492 120.500 -0.146 0.000 2.575 280 R HA 0.550 4.890 4.340 -0.000 0.000 0.293 280 R C -1.380 174.855 176.300 -0.108 0.000 0.983 280 R CA -0.905 55.148 56.100 -0.079 0.000 0.887 280 R CB 1.991 32.255 30.300 -0.060 0.000 1.184 280 R HN 0.500 nan 8.270 nan 0.000 0.445 281 I N 4.076 124.553 120.570 -0.155 0.000 2.291 281 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 281 I C 1.524 177.511 176.117 -0.218 0.000 1.050 281 I CA 0.059 61.153 61.300 -0.343 0.000 1.245 281 I CB 1.025 38.686 38.000 -0.566 0.000 1.405 281 I HN 0.582 nan 8.210 nan 0.000 0.478 282 L N 5.362 126.470 121.223 -0.193 0.000 2.042 282 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 282 L C 1.286 178.110 176.870 -0.078 0.000 1.076 282 L CA 1.315 56.091 54.840 -0.106 0.000 0.749 282 L CB -0.604 41.402 42.059 -0.088 0.000 0.893 282 L HN 0.616 nan 8.230 nan 0.000 0.432 283 R N 0.481 120.921 120.500 -0.100 0.000 2.778 283 R HA 0.423 4.762 4.340 -0.000 0.000 0.277 283 R C -0.630 175.668 176.300 -0.002 0.000 0.977 283 R CA -0.901 55.169 56.100 -0.050 0.000 0.950 283 R CB 1.666 31.930 30.300 -0.059 0.000 1.165 283 R HN -0.186 nan 8.270 nan 0.000 0.474 284 K N 2.012 122.444 120.400 0.054 0.000 2.379 284 K HA 0.200 4.519 4.320 -0.000 0.000 0.284 284 K C -0.944 175.686 176.600 0.050 0.000 1.044 284 K CA -0.387 55.992 56.287 0.152 0.000 0.974 284 K CB 0.962 33.488 32.500 0.044 0.000 0.962 284 K HN 0.436 nan 8.250 nan 0.000 0.474 285 V N 4.295 124.269 119.914 0.099 0.000 2.715 285 V HA 0.197 4.317 4.120 -0.000 0.000 0.310 285 V C 0.326 176.291 176.094 -0.215 0.000 1.054 285 V CA -0.533 61.632 62.300 -0.225 0.000 0.928 285 V CB 1.708 33.075 31.823 -0.759 0.000 1.007 285 V HN 0.946 nan 8.190 nan 0.000 0.437 286 E N 1.427 121.505 120.200 -0.203 0.000 2.434 286 E HA 0.220 4.570 4.350 -0.000 0.000 0.207 286 E C -0.102 176.430 176.600 -0.113 0.000 0.929 286 E CA 0.073 56.386 56.400 -0.144 0.000 1.001 286 E CB 0.846 30.483 29.700 -0.106 0.000 1.016 286 E HN 0.514 nan 8.360 nan 0.000 0.502 287 K N 0.985 121.304 120.400 -0.134 0.000 2.259 287 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 287 K C 0.471 177.044 176.600 -0.046 0.000 0.936 287 K CA -0.500 55.748 56.287 -0.065 0.000 0.810 287 K CB 2.142 34.616 32.500 -0.043 0.000 1.143 287 K HN -0.120 nan 8.250 nan 0.000 0.427 288 I N 2.364 122.985 120.570 0.084 0.000 2.454 288 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 288 I C 0.493 176.771 176.117 0.269 0.000 1.156 288 I CA 1.893 63.351 61.300 0.264 0.000 1.433 288 I CB -0.330 37.792 38.000 0.203 0.000 1.082 288 I HN 0.672 nan 8.210 nan 0.000 0.432 289 D N -0.252 120.230 120.400 0.137 0.000 2.277 289 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 289 D C 1.543 177.906 176.300 0.105 0.000 0.962 289 D CA 0.598 54.676 54.000 0.130 0.000 0.865 289 D CB -0.230 40.622 40.800 0.086 0.000 0.939 289 D HN 0.251 nan 8.370 nan 0.000 0.510 290 D N -1.022 119.390 120.400 0.020 0.000 2.352 290 D HA -0.030 4.609 4.640 -0.000 0.000 0.232 290 D C -0.518 175.750 176.300 -0.053 0.000 1.055 290 D CA -0.067 53.907 54.000 -0.043 0.000 0.891 290 D CB -0.104 40.623 40.800 -0.122 0.000 0.897 290 D HN -0.033 nan 8.370 nan 0.000 0.529 291 F N 1.241 121.246 119.950 0.092 0.000 2.412 291 F HA 0.348 4.874 4.527 -0.000 0.000 0.348 291 F C 0.803 176.681 175.800 0.130 0.000 1.102 291 F CA -0.137 57.941 58.000 0.129 0.000 1.196 291 F CB 0.853 39.997 39.000 0.240 0.000 1.144 291 F HN -0.345 nan 8.300 nan 0.000 0.541 292 K N 1.734 122.351 120.400 0.362 0.000 2.435 292 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 292 K C 0.473 177.237 176.600 0.273 0.000 0.954 292 K CA -0.588 55.836 56.287 0.228 0.000 0.820 292 K CB 1.685 34.257 32.500 0.119 0.000 1.292 292 K HN 0.509 nan 8.250 nan 0.000 0.436 293 A N 1.431 124.359 122.820 0.179 0.000 1.986 293 A HA -0.199 4.120 4.320 -0.000 0.000 0.220 293 A C 1.303 179.000 177.584 0.189 0.000 1.171 293 A CA 1.903 54.040 52.037 0.166 0.000 0.640 293 A CB -0.390 18.630 19.000 0.034 0.000 0.811 293 A HN 0.764 nan 8.150 nan 0.000 0.451 294 E N 0.562 120.830 120.200 0.114 0.000 2.409 294 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 294 E C 0.815 177.430 176.600 0.026 0.000 1.024 294 E CA 1.031 57.472 56.400 0.067 0.000 0.861 294 E CB -0.196 29.526 29.700 0.037 0.000 0.788 294 E HN 0.586 nan 8.360 nan 0.000 0.521 295 D N -0.652 119.744 120.400 -0.007 0.000 2.347 295 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 295 D C -0.209 175.812 176.300 -0.466 0.000 0.985 295 D CA 0.458 54.312 54.000 -0.242 0.000 0.879 295 D CB 0.098 40.709 40.800 -0.315 0.000 0.919 295 D HN 0.121 nan 8.370 nan 0.000 0.526 296 F N 0.304 120.265 119.950 0.018 0.000 2.483 296 F HA 0.460 4.987 4.527 -0.000 0.000 0.329 296 F C 0.399 176.198 175.800 -0.002 0.000 1.064 296 F CA -0.985 57.010 58.000 -0.009 0.000 0.986 296 F CB 1.505 40.510 39.000 0.009 0.000 1.218 296 F HN -0.402 nan 8.300 nan 0.000 0.484 297 Q N 2.355 122.221 119.800 0.111 0.000 2.280 297 Q HA 0.387 4.726 4.340 -0.000 0.000 0.259 297 Q C -2.115 173.784 176.000 -0.168 0.000 0.964 297 Q CA -0.540 55.262 55.803 -0.003 0.000 0.844 297 Q CB 1.620 30.342 28.738 -0.027 0.000 1.334 297 Q HN 0.559 nan 8.270 nan 0.000 0.423 298 I N 4.562 124.951 120.570 -0.302 0.000 2.304 298 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 298 I C -0.081 175.872 176.117 -0.274 0.000 1.018 298 I CA 0.010 60.995 61.300 -0.523 0.000 1.260 298 I CB 0.971 38.381 38.000 -0.983 0.000 1.390 298 I HN 0.722 nan 8.210 nan 0.000 0.475 299 E N 4.545 124.623 120.200 -0.203 0.000 2.210 299 E HA 0.649 4.998 4.350 -0.000 0.000 0.266 299 E C 0.355 176.927 176.600 -0.046 0.000 0.883 299 E CA -0.911 55.432 56.400 -0.094 0.000 0.761 299 E CB 1.933 31.592 29.700 -0.068 0.000 1.156 299 E HN 0.732 nan 8.360 nan 0.000 0.412 300 G N 2.179 110.978 108.800 -0.001 0.000 2.140 300 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.211 300 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.211 300 G C -0.928 174.033 174.900 0.103 0.000 1.013 300 G CA 0.040 45.160 45.100 0.033 0.000 0.705 300 G HN 0.543 nan 8.290 nan 0.000 0.508 301 Y N 1.558 121.812 120.300 -0.077 0.000 2.518 301 Y HA 0.559 5.109 4.550 -0.000 0.000 0.344 301 Y C 0.193 176.068 175.900 -0.041 0.000 0.982 301 Y CA -1.739 56.323 58.100 -0.065 0.000 1.234 301 Y CB 0.346 38.724 38.460 -0.137 0.000 1.114 301 Y HN 0.216 nan 8.280 nan 0.000 0.515 302 N N 8.825 127.391 118.700 -0.224 0.000 2.804 302 N HA 0.279 5.018 4.740 -0.000 0.000 0.251 302 N C -2.906 172.388 175.510 -0.360 0.000 1.250 302 N CA -1.797 51.078 53.050 -0.292 0.000 0.820 302 N CB 0.979 39.373 38.487 -0.155 0.000 1.156 302 N HN 0.340 nan 8.380 nan 0.000 0.512 303 P HA 0.053 nan 4.420 nan 0.000 0.274 303 P C -0.789 176.387 177.300 -0.207 0.000 1.256 303 P CA -0.070 62.829 63.100 -0.334 0.000 0.795 303 P CB 0.990 32.453 31.700 -0.395 0.000 1.038 304 H N 0.747 119.765 119.070 -0.086 0.000 2.899 304 H HA 0.166 4.722 4.556 -0.000 0.000 0.303 304 H C -1.717 173.583 175.328 -0.046 0.000 1.042 304 H CA -0.875 55.141 56.048 -0.053 0.000 1.479 304 H CB -0.366 29.380 29.762 -0.028 0.000 1.493 304 H HN 0.191 nan 8.280 nan 0.000 0.534 305 P HA 0.039 nan 4.420 nan 0.000 0.267 305 P C 0.089 177.414 177.300 0.042 0.000 1.209 305 P CA 0.476 63.592 63.100 0.026 0.000 0.763 305 P CB 0.814 32.517 31.700 0.005 0.000 0.816 306 T N 0.000 114.570 114.554 0.027 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.111 62.100 0.019 0.000 1.349 306 T CB 0.000 68.881 68.868 0.022 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658