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 2rd8_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKXXRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPX HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKM 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 0.000 177.328 177.300 0.046 0.000 1.155 26 P CA 0.000 63.120 63.100 0.034 0.000 0.800 26 P CB 0.000 31.720 31.700 0.033 0.000 0.726 27 P HA 0.125 nan 4.420 nan 0.000 0.267 27 P C -0.303 177.070 177.300 0.121 0.000 1.205 27 P CA -0.000 63.147 63.100 0.079 0.000 0.765 27 P CB 0.201 31.939 31.700 0.064 0.000 0.828 28 H N 1.991 121.077 119.070 0.026 0.000 3.157 28 H HA -0.038 4.518 4.556 0.001 0.000 0.299 28 H C 1.711 177.082 175.328 0.071 0.000 0.961 28 H CA 1.099 57.149 56.048 0.004 0.000 1.428 28 H CB 0.493 30.211 29.762 -0.073 0.000 1.459 28 H HN 0.692 nan 8.280 nan 0.000 0.566 29 G N 4.225 113.183 108.800 0.263 0.000 2.505 29 G HA2 -0.354 3.606 3.960 0.001 0.000 0.220 29 G HA3 -0.354 3.606 3.960 0.001 0.000 0.220 29 G C 1.390 176.699 174.900 0.681 0.000 1.145 29 G CA 0.915 46.327 45.100 0.519 0.000 0.761 29 G HN 0.783 nan 8.290 nan 0.000 0.571 30 E N -0.061 120.575 120.200 0.727 0.000 2.209 30 E HA -0.064 4.287 4.350 0.001 0.000 0.196 30 E C 2.419 179.234 176.600 0.357 0.000 0.993 30 E CA 0.322 57.028 56.400 0.509 0.000 0.819 30 E CB -0.232 29.539 29.700 0.119 0.000 0.745 30 E HN 0.486 nan 8.360 nan 0.000 0.477 31 L N 0.518 121.894 121.223 0.255 0.000 2.187 31 L HA -0.248 4.093 4.340 0.001 0.000 0.213 31 L C 2.518 179.493 176.870 0.175 0.000 1.100 31 L CA 1.213 56.145 54.840 0.155 0.000 0.765 31 L CB -0.376 41.745 42.059 0.104 0.000 0.904 31 L HN 0.327 nan 8.230 nan 0.000 0.437 32 Q N -1.041 118.898 119.800 0.232 0.000 2.046 32 Q HA -0.257 4.083 4.340 0.001 0.000 0.200 32 Q C 2.111 178.244 176.000 0.222 0.000 0.975 32 Q CA 1.940 57.836 55.803 0.155 0.000 0.836 32 Q CB -0.349 28.412 28.738 0.038 0.000 0.896 32 Q HN 0.506 nan 8.270 nan 0.000 0.428 33 Y N 1.512 121.983 120.300 0.283 0.000 2.165 33 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 33 Y C 1.853 177.840 175.900 0.144 0.000 1.155 33 Y CA 1.476 59.728 58.100 0.253 0.000 1.164 33 Y CB -0.235 38.393 38.460 0.280 0.000 0.978 33 Y HN -0.004 nan 8.280 nan 0.000 0.513 34 L N -0.307 121.020 121.223 0.174 0.000 2.056 34 L HA -0.106 4.234 4.340 0.001 0.000 0.207 34 L C 2.798 179.647 176.870 -0.035 0.000 1.078 34 L CA 1.156 56.008 54.840 0.020 0.000 0.749 34 L CB -1.265 40.861 42.059 0.112 0.000 0.901 34 L HN 0.410 nan 8.230 nan 0.000 0.433 35 G N -0.789 108.020 108.800 0.015 0.000 2.485 35 G HA2 -0.265 3.695 3.960 0.001 0.000 0.221 35 G HA3 -0.265 3.695 3.960 0.001 0.000 0.221 35 G C 1.523 176.414 174.900 -0.016 0.000 1.115 35 G CA 0.533 45.635 45.100 0.003 0.000 0.751 35 G HN 0.428 nan 8.290 nan 0.000 0.567 36 Q N -0.531 119.233 119.800 -0.060 0.000 2.096 36 Q HA 0.063 4.403 4.340 0.001 0.000 0.197 36 Q C 2.627 178.585 176.000 -0.070 0.000 0.964 36 Q CA 0.472 56.233 55.803 -0.070 0.000 0.838 36 Q CB -0.086 28.585 28.738 -0.111 0.000 0.906 36 Q HN 0.364 nan 8.270 nan 0.000 0.444 37 I N 1.335 121.796 120.570 -0.183 0.000 2.264 37 I HA -0.294 3.877 4.170 0.001 0.000 0.248 37 I C 2.162 178.245 176.117 -0.056 0.000 1.111 37 I CA 1.633 62.839 61.300 -0.157 0.000 1.382 37 I CB -1.117 36.754 38.000 -0.215 0.000 1.060 37 I HN 0.325 nan 8.210 nan 0.000 0.418 38 Q N -0.427 119.355 119.800 -0.030 0.000 2.050 38 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 38 Q C 2.286 178.293 176.000 0.012 0.000 0.980 38 Q CA 1.984 57.785 55.803 -0.004 0.000 0.840 38 Q CB -0.387 28.355 28.738 0.008 0.000 0.898 38 Q HN 0.563 nan 8.270 nan 0.000 0.424 39 H N 0.648 119.688 119.070 -0.049 0.000 2.290 39 H HA -0.134 4.422 4.556 0.001 0.000 0.298 39 H C 1.754 177.061 175.328 -0.034 0.000 1.087 39 H CA 1.809 57.833 56.048 -0.040 0.000 1.291 39 H CB -0.037 29.697 29.762 -0.047 0.000 1.369 39 H HN 0.145 nan 8.280 nan 0.000 0.492 40 I N 0.346 120.930 120.570 0.023 0.000 2.399 40 I HA -0.253 3.917 4.170 0.001 0.000 0.254 40 I C 2.115 178.194 176.117 -0.064 0.000 1.146 40 I CA 1.254 62.542 61.300 -0.019 0.000 1.412 40 I CB -0.929 37.069 38.000 -0.004 0.000 1.076 40 I HN 0.391 nan 8.210 nan 0.000 0.432 41 L N -0.491 120.693 121.223 -0.064 0.000 2.253 41 L HA 0.025 4.365 4.340 0.001 0.000 0.205 41 L C 2.634 179.455 176.870 -0.081 0.000 1.078 41 L CA 0.477 55.285 54.840 -0.053 0.000 0.805 41 L CB -0.462 41.580 42.059 -0.028 0.000 0.963 41 L HN 0.052 nan 8.230 nan 0.000 0.459 42 R N -0.761 119.669 120.500 -0.115 0.000 2.236 42 R HA -0.020 4.321 4.340 0.001 0.000 0.208 42 R C 0.893 177.084 176.300 -0.183 0.000 1.036 42 R CA 0.822 56.849 56.100 -0.123 0.000 1.001 42 R CB 0.152 30.392 30.300 -0.100 0.000 0.896 42 R HN 0.378 nan 8.270 nan 0.000 0.464 43 C N -1.118 118.008 119.300 -0.290 0.000 3.865 43 C HA 0.337 4.797 4.460 0.001 0.000 0.297 43 C C 0.649 175.528 174.990 -0.185 0.000 1.758 43 C CA -0.769 58.079 59.018 -0.283 0.000 1.778 43 C CB 0.455 27.904 27.740 -0.484 0.000 3.158 43 C HN 0.440 nan 8.230 nan 0.000 0.598 44 G N 1.455 110.174 108.800 -0.135 0.000 2.403 44 G HA2 0.478 4.439 3.960 0.001 0.000 0.259 44 G HA3 0.478 4.439 3.960 0.001 0.000 0.259 44 G C -0.106 174.778 174.900 -0.026 0.000 1.244 44 G CA 0.221 45.289 45.100 -0.053 0.000 0.849 44 G HN 0.605 nan 8.290 nan 0.000 0.532 45 V N 1.070 120.982 119.914 -0.003 0.000 2.481 45 V HA 0.597 4.717 4.120 0.001 0.000 0.286 45 V C 0.530 176.629 176.094 0.008 0.000 1.042 45 V CA -1.573 60.727 62.300 -0.000 0.000 0.928 45 V CB 1.420 33.245 31.823 0.003 0.000 0.986 45 V HN 0.664 nan 8.190 nan 0.000 0.462 46 R N 3.658 124.161 120.500 0.006 0.000 2.694 46 R HA 0.449 4.790 4.340 0.001 0.000 0.268 46 R C -0.101 176.206 176.300 0.011 0.000 1.061 46 R CA 0.144 56.252 56.100 0.012 0.000 1.133 46 R CB 0.838 31.143 30.300 0.009 0.000 1.020 46 R HN 1.117 nan 8.270 nan 0.000 0.475 51 T N -1.442 113.121 114.554 0.015 0.000 8.413 51 T HA -0.302 4.048 4.350 0.001 0.000 0.334 51 T C 1.293 175.978 174.700 -0.024 0.000 1.928 51 T CA 2.174 64.269 62.100 -0.009 0.000 2.815 51 T CB -2.144 66.709 68.868 -0.025 0.000 2.611 51 T HN 2.466 nan 8.240 nan 0.000 1.239 52 G N 1.567 110.366 108.800 -0.002 0.000 2.672 52 G HA2 -0.226 3.735 3.960 0.001 0.000 0.332 52 G HA3 -0.226 3.735 3.960 0.001 0.000 0.332 52 G C 1.150 176.043 174.900 -0.011 0.000 1.213 52 G CA 2.737 47.839 45.100 0.004 0.000 0.980 52 G HN 2.032 nan 8.290 nan 0.000 0.548 53 T N -0.392 114.137 114.554 -0.041 0.000 7.013 53 T HA 0.152 4.503 4.350 0.001 0.000 0.288 53 T C 2.345 177.045 174.700 -0.001 0.000 2.146 53 T CA 2.082 64.133 62.100 -0.082 0.000 3.498 53 T CB -1.695 67.019 68.868 -0.257 0.000 1.517 53 T HN 2.993 nan 8.240 nan 0.000 1.113 54 G N -0.411 108.423 108.800 0.056 0.000 2.819 54 G HA2 0.317 4.277 3.960 0.001 0.000 0.682 54 G HA3 0.317 4.277 3.960 0.001 0.000 0.682 54 G C -0.309 174.702 174.900 0.185 0.000 1.481 54 G CA 0.067 45.219 45.100 0.087 0.000 0.904 54 G HN 1.918 nan 8.290 nan 0.000 0.563 55 T N -0.548 114.082 114.554 0.126 0.000 3.343 55 T HA 0.447 4.798 4.350 0.001 0.000 0.383 55 T C -1.437 173.303 174.700 0.067 0.000 1.615 55 T CA -0.488 61.685 62.100 0.123 0.000 1.153 55 T CB 0.788 69.715 68.868 0.098 0.000 1.434 55 T HN 1.310 nan 8.240 nan 0.000 0.476 56 L N 4.201 125.462 121.223 0.062 0.000 2.255 56 L HA 0.634 4.974 4.340 0.001 0.000 0.289 56 L C 0.470 177.377 176.870 0.061 0.000 1.046 56 L CA 0.273 55.139 54.840 0.042 0.000 0.816 56 L CB 1.155 43.228 42.059 0.024 0.000 1.197 56 L HN 0.685 nan 8.230 nan 0.000 0.427 57 S N 1.858 117.595 115.700 0.061 0.000 2.681 57 S HA 0.877 5.348 4.470 0.001 0.000 0.299 57 S C -0.567 174.087 174.600 0.090 0.000 1.113 57 S CA -0.634 57.621 58.200 0.093 0.000 1.013 57 S CB 2.220 65.468 63.200 0.080 0.000 1.076 57 S HN 0.245 nan 8.310 nan 0.000 0.534 58 V N 1.593 121.583 119.914 0.126 0.000 3.087 58 V HA 0.506 4.626 4.120 0.001 0.000 0.306 58 V C -1.605 174.610 176.094 0.202 0.000 1.187 58 V CA -0.780 61.609 62.300 0.148 0.000 0.999 58 V CB 2.043 33.956 31.823 0.150 0.000 1.049 58 V HN 0.864 nan 8.190 nan 0.000 0.431 59 F N 2.568 122.534 119.950 0.026 0.000 2.427 59 F HA 0.737 5.265 4.527 0.001 0.000 0.348 59 F C 0.420 176.213 175.800 -0.012 0.000 1.125 59 F CA 0.524 58.528 58.000 0.006 0.000 0.989 59 F CB 1.443 40.449 39.000 0.011 0.000 1.165 59 F HN 0.891 nan 8.300 nan 0.000 0.442 60 G N 6.890 115.310 108.800 -0.633 0.000 3.391 60 G HA2 -0.067 3.894 3.960 0.001 0.000 0.683 60 G HA3 -0.067 3.894 3.960 0.001 0.000 0.683 60 G C -1.339 173.374 174.900 -0.311 0.000 1.071 60 G CA -0.444 44.332 45.100 -0.540 0.000 0.904 60 G HN 0.736 nan 8.290 nan 0.000 0.452 61 M N 1.151 120.560 119.600 -0.319 0.000 2.644 61 M HA 0.657 5.137 4.480 0.001 0.000 0.273 61 M C -0.522 175.600 176.300 -0.297 0.000 1.253 61 M CA -0.798 54.338 55.300 -0.273 0.000 0.852 61 M CB 2.875 35.332 32.600 -0.239 0.000 1.708 61 M HN 0.592 nan 8.290 nan 0.000 0.471 62 Q N 1.045 120.689 119.800 -0.260 0.000 2.295 62 Q HA 0.795 5.135 4.340 0.001 0.000 0.268 62 Q C -2.215 173.638 176.000 -0.245 0.000 1.010 62 Q CA -0.479 55.164 55.803 -0.266 0.000 0.856 62 Q CB 2.775 31.374 28.738 -0.232 0.000 1.349 62 Q HN 0.860 nan 8.270 nan 0.000 0.412 63 A N 3.551 126.212 122.820 -0.266 0.000 2.414 63 A HA 0.786 5.106 4.320 0.001 0.000 0.306 63 A C -1.485 175.790 177.584 -0.515 0.000 1.054 63 A CA -0.670 51.153 52.037 -0.357 0.000 0.724 63 A CB 1.834 20.660 19.000 -0.289 0.000 1.267 63 A HN 0.708 nan 8.150 nan 0.000 0.418 64 R N 1.504 121.656 120.500 -0.580 0.000 2.437 64 R HA 0.610 4.950 4.340 0.001 0.000 0.310 64 R C -1.984 174.008 176.300 -0.513 0.000 0.955 64 R CA -0.328 55.502 56.100 -0.449 0.000 0.851 64 R CB 0.960 31.110 30.300 -0.250 0.000 1.161 64 R HN 0.712 nan 8.270 nan 0.000 0.446 65 Y N 1.155 121.470 120.300 0.025 0.000 2.376 65 Y HA 0.257 4.807 4.550 0.001 0.000 0.340 65 Y C 0.392 176.337 175.900 0.075 0.000 0.965 65 Y CA -0.560 57.593 58.100 0.088 0.000 1.078 65 Y CB 2.299 40.835 38.460 0.127 0.000 1.193 65 Y HN 0.484 nan 8.280 nan 0.000 0.452 66 S N 3.069 118.892 115.700 0.204 0.000 2.565 66 S HA 0.347 4.818 4.470 0.001 0.000 0.276 66 S C 0.386 175.051 174.600 0.109 0.000 1.326 66 S CA -0.347 57.933 58.200 0.133 0.000 1.045 66 S CB 0.278 63.544 63.200 0.110 0.000 0.918 66 S HN 0.754 nan 8.310 nan 0.000 0.505 67 L N 4.062 125.348 121.223 0.105 0.000 2.808 67 L HA 0.319 4.659 4.340 0.001 0.000 0.246 67 L C 0.563 177.511 176.870 0.130 0.000 1.153 67 L CA -0.139 54.780 54.840 0.131 0.000 0.956 67 L CB 0.006 42.120 42.059 0.093 0.000 1.270 67 L HN 0.488 nan 8.230 nan 0.000 0.528 68 R N 1.898 122.454 120.500 0.094 0.000 2.309 68 R HA 0.064 4.404 4.340 0.001 0.000 0.331 68 R C -0.426 175.941 176.300 0.110 0.000 1.116 68 R CA -0.122 56.027 56.100 0.082 0.000 0.970 68 R CB -0.094 30.243 30.300 0.062 0.000 1.024 68 R HN 0.093 nan 8.270 nan 0.000 0.472 69 D N 2.559 123.044 120.400 0.142 0.000 2.716 69 D HA -0.169 4.471 4.640 0.001 0.000 0.239 69 D C -0.638 175.748 176.300 0.142 0.000 1.125 69 D CA 1.805 55.889 54.000 0.139 0.000 0.681 69 D CB -0.499 40.357 40.800 0.094 0.000 1.070 69 D HN 0.864 nan 8.370 nan 0.000 0.432 70 E N -1.317 118.995 120.200 0.187 0.000 2.374 70 E HA 0.388 4.739 4.350 0.001 0.000 0.281 70 E C -1.619 175.062 176.600 0.136 0.000 1.170 70 E CA -0.952 55.535 56.400 0.145 0.000 0.919 70 E CB 0.626 30.412 29.700 0.143 0.000 1.218 70 E HN -0.022 nan 8.360 nan 0.000 0.425 71 F N 2.539 122.369 119.950 -0.200 0.000 2.518 71 F HA 0.482 5.009 4.527 0.000 0.000 0.323 71 F C -2.317 173.068 175.800 -0.692 0.000 1.129 71 F CA -2.412 55.358 58.000 -0.384 0.000 0.920 71 F CB 2.271 40.955 39.000 -0.527 0.000 1.160 71 F HN 0.215 nan 8.300 nan 0.000 0.440 72 P HA 0.046 nan 4.420 nan 0.000 0.249 72 P C -0.777 175.950 177.300 -0.954 0.000 1.737 72 P CA 0.142 62.345 63.100 -1.495 0.000 1.128 72 P CB 0.325 31.393 31.700 -1.054 0.000 1.942 73 L N 4.502 125.392 121.223 -0.555 0.000 2.371 73 L HA 0.249 4.589 4.340 0.001 0.000 0.262 73 L C 0.268 177.291 176.870 0.255 0.000 1.054 73 L CA -0.876 53.888 54.840 -0.126 0.000 0.924 73 L CB 0.229 42.132 42.059 -0.260 0.000 1.295 73 L HN 0.115 nan 8.230 nan 0.000 0.441 74 L N 2.876 124.238 121.223 0.233 0.000 2.742 74 L HA -0.114 4.227 4.340 0.001 0.000 0.297 74 L C 1.462 178.547 176.870 0.359 0.000 1.238 74 L CA 1.059 56.086 54.840 0.312 0.000 0.895 74 L CB -0.077 41.977 42.059 -0.008 0.000 1.166 74 L HN 0.755 nan 8.230 nan 0.000 0.494 75 T N -3.903 110.826 114.554 0.291 0.000 3.015 75 T HA -0.066 4.285 4.350 0.001 0.000 0.250 75 T C 1.592 176.410 174.700 0.196 0.000 1.057 75 T CA 0.416 62.653 62.100 0.227 0.000 1.066 75 T CB -0.080 68.888 68.868 0.167 0.000 0.959 75 T HN 0.759 nan 8.240 nan 0.000 0.488 76 T N -0.664 113.959 114.554 0.116 0.000 3.025 76 T HA 0.104 4.454 4.350 0.001 0.000 0.270 76 T C 0.649 175.371 174.700 0.036 0.000 1.126 76 T CA 0.458 62.564 62.100 0.011 0.000 1.105 76 T CB -0.225 68.609 68.868 -0.056 0.000 0.884 76 T HN 0.323 nan 8.240 nan 0.000 0.522 77 K N 0.895 121.346 120.400 0.086 0.000 2.561 77 K HA 0.300 4.621 4.320 0.001 0.000 0.254 77 K C -1.172 175.503 176.600 0.125 0.000 0.942 77 K CA -0.627 55.710 56.287 0.083 0.000 0.818 77 K CB 2.437 34.973 32.500 0.060 0.000 1.306 77 K HN 0.272 nan 8.250 nan 0.000 0.435 78 R N 2.267 122.839 120.500 0.121 0.000 2.623 78 R HA 0.232 4.573 4.340 0.001 0.000 0.271 78 R C -0.706 175.748 176.300 0.258 0.000 1.043 78 R CA -0.112 56.104 56.100 0.195 0.000 1.083 78 R CB 0.532 30.914 30.300 0.137 0.000 0.974 78 R HN 0.256 nan 8.270 nan 0.000 0.436 79 V N 5.483 125.621 119.914 0.373 0.000 2.513 79 V HA 0.180 4.301 4.120 0.001 0.000 0.299 79 V C -0.149 176.191 176.094 0.411 0.000 1.035 79 V CA -0.718 61.778 62.300 0.327 0.000 0.889 79 V CB 1.399 33.359 31.823 0.229 0.000 0.988 79 V HN 0.674 nan 8.190 nan 0.000 0.440 80 F N 5.176 125.274 119.950 0.246 0.000 2.651 80 F HA 0.068 4.595 4.527 0.001 0.000 0.367 80 F C 1.154 177.059 175.800 0.175 0.000 1.225 80 F CA -0.759 57.380 58.000 0.232 0.000 1.310 80 F CB -0.471 38.683 39.000 0.257 0.000 1.724 80 F HN 0.815 nan 8.300 nan 0.000 0.662 81 W N 3.795 125.032 121.300 -0.105 0.000 2.304 81 W HA -0.344 4.317 4.660 0.001 0.000 0.315 81 W C 1.939 178.167 176.519 -0.485 0.000 1.233 81 W CA 2.044 59.194 57.345 -0.325 0.000 1.261 81 W CB -0.114 29.183 29.460 -0.272 0.000 1.150 81 W HN 0.437 nan 8.180 nan 0.000 0.494 82 K N 0.237 120.251 120.400 -0.644 0.000 2.103 82 K HA -0.160 4.160 4.320 0.001 0.000 0.207 82 K C 2.218 178.221 176.600 -0.996 0.000 1.048 82 K CA 2.042 57.868 56.287 -0.767 0.000 0.930 82 K CB -0.850 31.399 32.500 -0.420 0.000 0.716 82 K HN 0.192 nan 8.250 nan 0.000 0.444 83 G N 0.420 108.293 108.800 -1.545 0.000 2.402 83 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 83 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 83 G C 1.469 176.118 174.900 -0.418 0.000 1.162 83 G CA 0.855 45.434 45.100 -0.869 0.000 0.777 83 G HN 0.193 nan 8.290 nan 0.000 0.539 84 V N 0.919 120.343 119.914 -0.817 0.000 2.237 84 V HA -0.147 3.974 4.120 0.001 0.000 0.245 84 V C 2.657 178.209 176.094 -0.904 0.000 1.046 84 V CA 1.750 63.400 62.300 -1.085 0.000 1.007 84 V CB -0.625 30.513 31.823 -1.141 0.000 0.638 84 V HN 0.362 nan 8.190 nan 0.000 0.445 85 L N 0.350 120.837 121.223 -1.228 0.000 2.046 85 L HA -0.141 4.200 4.340 0.001 0.000 0.208 85 L C 2.292 178.773 176.870 -0.648 0.000 1.077 85 L CA 2.219 56.403 54.840 -1.095 0.000 0.747 85 L CB -0.964 40.262 42.059 -1.390 0.000 0.896 85 L HN 0.378 nan 8.230 nan 0.000 0.432 86 E N -0.518 119.352 120.200 -0.551 0.000 2.152 86 E HA -0.211 4.140 4.350 0.001 0.000 0.192 86 E C 2.168 178.601 176.600 -0.279 0.000 0.983 86 E CA 1.127 57.321 56.400 -0.344 0.000 0.818 86 E CB -0.081 29.436 29.700 -0.304 0.000 0.758 86 E HN 0.656 nan 8.360 nan 0.000 0.467 87 E N -0.408 119.601 120.200 -0.318 0.000 2.072 87 E HA -0.156 4.194 4.350 0.001 0.000 0.190 87 E C 1.971 178.260 176.600 -0.517 0.000 0.982 87 E CA 0.670 56.876 56.400 -0.322 0.000 0.803 87 E CB -0.050 29.558 29.700 -0.152 0.000 0.755 87 E HN 0.244 nan 8.360 nan 0.000 0.453 88 L N 1.412 122.380 121.223 -0.425 0.000 1.989 88 L HA -0.188 4.152 4.340 0.001 0.000 0.211 88 L C 2.227 179.010 176.870 -0.146 0.000 1.071 88 L CA 1.654 56.328 54.840 -0.277 0.000 0.749 88 L CB -0.712 41.200 42.059 -0.245 0.000 0.890 88 L HN 0.215 nan 8.230 nan 0.000 0.431 89 L N -1.985 119.154 121.223 -0.140 0.000 2.189 89 L HA -0.260 4.081 4.340 0.001 0.000 0.214 89 L C 2.378 179.270 176.870 0.037 0.000 1.097 89 L CA 1.527 56.357 54.840 -0.015 0.000 0.764 89 L CB -0.837 41.213 42.059 -0.016 0.000 0.900 89 L HN 0.533 nan 8.230 nan 0.000 0.436 90 W N 0.487 121.630 121.300 -0.261 0.000 2.388 90 W HA -0.160 4.500 4.660 0.001 0.000 0.294 90 W C 2.129 178.542 176.519 -0.177 0.000 1.212 90 W CA 1.001 58.192 57.345 -0.256 0.000 1.271 90 W CB -0.214 29.009 29.460 -0.395 0.000 1.126 90 W HN -0.014 nan 8.180 nan 0.000 0.535 91 F N 0.718 120.513 119.950 -0.258 0.000 2.128 91 F HA -0.185 4.343 4.527 0.001 0.000 0.295 91 F C 2.331 177.987 175.800 -0.240 0.000 1.100 91 F CA 0.925 58.611 58.000 -0.523 0.000 1.260 91 F CB -1.519 37.014 39.000 -0.777 0.000 1.009 91 F HN -0.233 nan 8.300 nan 0.000 0.476 92 I N 0.497 121.182 120.570 0.193 0.000 2.145 92 I HA -0.331 3.840 4.170 0.001 0.000 0.244 92 I C 2.082 178.269 176.117 0.117 0.000 1.075 92 I CA 1.555 62.993 61.300 0.231 0.000 1.332 92 I CB -1.550 36.576 38.000 0.210 0.000 1.033 92 I HN 0.217 nan 8.210 nan 0.000 0.410 93 K N 0.397 120.824 120.400 0.046 0.000 2.280 93 K HA -0.059 4.261 4.320 0.001 0.000 0.202 93 K C 1.476 178.084 176.600 0.012 0.000 1.047 93 K CA 0.980 57.285 56.287 0.030 0.000 0.942 93 K CB -0.237 32.275 32.500 0.021 0.000 0.739 93 K HN 0.596 nan 8.250 nan 0.000 0.457 94 G N 1.288 110.051 108.800 -0.062 0.000 2.157 94 G HA2 -0.268 3.693 3.960 0.001 0.000 0.248 94 G HA3 -0.268 3.693 3.960 0.001 0.000 0.248 94 G C 0.120 174.962 174.900 -0.098 0.000 0.979 94 G CA 0.352 45.429 45.100 -0.039 0.000 0.650 94 G HN 0.322 nan 8.290 nan 0.000 0.529 95 S N 0.473 115.995 115.700 -0.296 0.000 2.537 95 S HA 0.475 4.945 4.470 0.001 0.000 0.286 95 S C 1.537 175.811 174.600 -0.543 0.000 1.299 95 S CA 1.306 59.307 58.200 -0.332 0.000 1.067 95 S CB 0.656 63.656 63.200 -0.333 0.000 0.864 95 S HN 1.244 nan 8.310 nan 0.000 0.494 96 T N 1.461 115.932 114.554 -0.138 0.000 3.182 96 T HA 0.264 4.614 4.350 0.001 0.000 0.277 96 T C 0.077 174.883 174.700 0.176 0.000 1.013 96 T CA -0.615 61.436 62.100 -0.081 0.000 0.900 96 T CB -0.278 68.593 68.868 0.004 0.000 1.098 96 T HN 0.472 nan 8.240 nan 0.000 0.543 97 N N 1.324 120.219 118.700 0.325 0.000 2.439 97 N HA 0.495 5.236 4.740 0.001 0.000 0.249 97 N C 1.322 177.087 175.510 0.424 0.000 1.003 97 N CA 0.112 53.365 53.050 0.338 0.000 0.942 97 N CB 1.582 40.218 38.487 0.248 0.000 1.115 97 N HN 0.261 nan 8.380 nan 0.000 0.505 98 A N 5.103 128.083 122.820 0.267 0.000 1.917 98 A HA -0.187 4.134 4.320 0.001 0.000 0.219 98 A C 2.018 179.571 177.584 -0.050 0.000 1.182 98 A CA 1.274 53.356 52.037 0.076 0.000 0.633 98 A CB -0.195 18.893 19.000 0.147 0.000 0.819 98 A HN 0.641 nan 8.150 nan 0.000 0.448 99 K N -0.241 120.180 120.400 0.034 0.000 2.009 99 K HA -0.203 4.117 4.320 0.001 0.000 0.210 99 K C 1.846 178.428 176.600 -0.029 0.000 1.049 99 K CA 1.738 58.028 56.287 0.005 0.000 0.929 99 K CB -0.687 31.838 32.500 0.041 0.000 0.714 99 K HN 0.597 nan 8.250 nan 0.000 0.440 100 E N 1.184 121.410 120.200 0.043 0.000 2.187 100 E HA -0.200 4.150 4.350 0.001 0.000 0.199 100 E C 1.785 178.312 176.600 -0.121 0.000 1.004 100 E CA 1.095 57.534 56.400 0.065 0.000 0.813 100 E CB -0.265 29.607 29.700 0.287 0.000 0.736 100 E HN 0.200 nan 8.360 nan 0.000 0.468 101 L N -0.204 120.742 121.223 -0.462 0.000 2.249 101 L HA 0.077 4.418 4.340 0.001 0.000 0.207 101 L C 2.168 178.822 176.870 -0.359 0.000 1.090 101 L CA 1.621 56.030 54.840 -0.719 0.000 0.802 101 L CB -0.509 40.596 42.059 -1.590 0.000 0.947 101 L HN 0.255 nan 8.230 nan 0.000 0.453 102 S N -1.329 114.227 115.700 -0.241 0.000 2.387 102 S HA -0.139 4.331 4.470 0.001 0.000 0.226 102 S C 2.020 176.575 174.600 -0.075 0.000 1.026 102 S CA 0.859 58.986 58.200 -0.121 0.000 0.972 102 S CB -1.100 62.055 63.200 -0.074 0.000 0.814 102 S HN 0.599 nan 8.310 nan 0.000 0.477 103 S N 1.304 116.964 115.700 -0.068 0.000 2.571 103 S HA 0.054 4.524 4.470 0.001 0.000 0.245 103 S C 1.356 175.935 174.600 -0.035 0.000 0.976 103 S CA 0.474 58.653 58.200 -0.035 0.000 0.954 103 S CB -0.384 62.805 63.200 -0.018 0.000 0.756 103 S HN 0.403 nan 8.310 nan 0.000 0.535 104 K N 0.190 120.554 120.400 -0.059 0.000 2.358 104 K HA 0.298 4.618 4.320 0.001 0.000 0.200 104 K C 1.360 177.940 176.600 -0.032 0.000 1.030 104 K CA 0.547 56.802 56.287 -0.053 0.000 1.097 104 K CB 0.423 32.870 32.500 -0.088 0.000 0.862 104 K HN 0.538 nan 8.250 nan 0.000 0.534 105 G N 0.907 109.698 108.800 -0.015 0.000 2.213 105 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 105 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 105 G C 0.116 175.065 174.900 0.081 0.000 0.991 105 G CA 0.043 45.162 45.100 0.031 0.000 0.629 105 G HN 0.089 nan 8.290 nan 0.000 0.517 106 V N 2.401 122.339 119.914 0.040 0.000 2.320 106 V HA 0.391 4.512 4.120 0.001 0.000 0.265 106 V C 0.840 176.947 176.094 0.021 0.000 1.048 106 V CA -0.436 61.928 62.300 0.106 0.000 0.865 106 V CB 1.312 33.142 31.823 0.010 0.000 1.043 106 V HN 0.195 nan 8.190 nan 0.000 0.474 107 K N 4.139 124.559 120.400 0.034 0.000 2.469 107 K HA 0.213 4.534 4.320 0.001 0.000 0.201 107 K C 1.536 178.115 176.600 -0.035 0.000 1.028 107 K CA 0.164 56.441 56.287 -0.017 0.000 1.170 107 K CB 0.120 32.603 32.500 -0.029 0.000 0.874 107 K HN 0.852 nan 8.250 nan 0.000 0.507 108 I N -3.780 116.776 120.570 -0.023 0.000 2.454 108 I HA -0.120 4.051 4.170 0.001 0.000 0.254 108 I C 1.101 177.085 176.117 -0.222 0.000 1.156 108 I CA 1.235 62.457 61.300 -0.131 0.000 1.433 108 I CB -0.265 37.632 38.000 -0.171 0.000 1.082 108 I HN 0.015 nan 8.210 nan 0.000 0.432 109 W N 1.743 122.954 121.300 -0.148 0.000 3.278 109 W HA 0.141 4.801 4.660 0.001 0.000 0.308 109 W C 1.907 178.370 176.519 -0.094 0.000 1.253 109 W CA -0.151 57.129 57.345 -0.109 0.000 1.759 109 W CB -0.026 29.344 29.460 -0.151 0.000 1.093 109 W HN 0.087 nan 8.180 nan 0.000 0.648 110 D N 0.466 120.901 120.400 0.058 0.000 2.117 110 D HA -0.191 4.450 4.640 0.001 0.000 0.197 110 D C 2.234 178.530 176.300 -0.006 0.000 0.987 110 D CA 1.813 55.831 54.000 0.029 0.000 0.829 110 D CB -0.587 40.210 40.800 -0.005 0.000 0.961 110 D HN 0.128 nan 8.370 nan 0.000 0.460 111 A N 1.685 124.455 122.820 -0.083 0.000 1.884 111 A HA -0.269 4.051 4.320 0.001 0.000 0.219 111 A C 1.766 179.210 177.584 -0.233 0.000 1.197 111 A CA 2.055 53.994 52.037 -0.164 0.000 0.637 111 A CB -0.960 17.894 19.000 -0.243 0.000 0.827 111 A HN 0.229 nan 8.150 nan 0.000 0.450 112 N N -0.172 118.380 118.700 -0.246 0.000 2.575 112 N HA 0.156 4.896 4.740 0.001 0.000 0.192 112 N C 1.128 176.736 175.510 0.162 0.000 1.200 112 N CA 0.865 53.796 53.050 -0.199 0.000 0.897 112 N CB -0.041 38.430 38.487 -0.028 0.000 0.990 112 N HN 0.507 nan 8.380 nan 0.000 0.449 113 G N -0.739 108.140 108.800 0.132 0.000 2.848 113 G HA2 -0.029 3.931 3.960 0.001 0.000 0.213 113 G HA3 -0.029 3.931 3.960 0.001 0.000 0.213 113 G C 0.216 175.207 174.900 0.152 0.000 1.101 113 G CA -0.225 44.977 45.100 0.170 0.000 0.778 113 G HN 0.334 nan 8.290 nan 0.000 0.536 114 S N 0.410 116.187 115.700 0.128 0.000 2.558 114 S HA 0.091 4.561 4.470 0.001 0.000 0.293 114 S C 1.385 176.080 174.600 0.157 0.000 1.292 114 S CA -0.091 58.181 58.200 0.120 0.000 1.063 114 S CB 1.746 65.002 63.200 0.094 0.000 0.831 114 S HN 0.267 nan 8.310 nan 0.000 0.499 115 R N 2.133 122.703 120.500 0.116 0.000 2.154 115 R HA -0.165 4.175 4.340 0.001 0.000 0.248 115 R C 1.141 177.513 176.300 0.120 0.000 1.155 115 R CA 2.369 58.535 56.100 0.110 0.000 0.979 115 R CB -0.880 29.467 30.300 0.077 0.000 0.869 115 R HN 0.862 nan 8.270 nan 0.000 0.452 116 D N -0.963 119.513 120.400 0.126 0.000 2.077 116 D HA -0.136 4.504 4.640 0.001 0.000 0.196 116 D C 1.440 177.839 176.300 0.165 0.000 0.986 116 D CA 1.531 55.605 54.000 0.123 0.000 0.829 116 D CB -0.341 40.528 40.800 0.115 0.000 0.983 116 D HN 0.144 nan 8.370 nan 0.000 0.453 117 F N 1.247 121.233 119.950 0.060 0.000 2.065 117 F HA -0.189 4.339 4.527 0.001 0.000 0.298 117 F C 2.005 177.872 175.800 0.111 0.000 1.112 117 F CA 1.326 59.370 58.000 0.075 0.000 1.212 117 F CB -0.465 38.584 39.000 0.082 0.000 0.975 117 F HN -0.064 nan 8.300 nan 0.000 0.476 118 L N -0.393 120.985 121.223 0.260 0.000 2.137 118 L HA -0.291 4.049 4.340 0.001 0.000 0.213 118 L C 2.112 179.058 176.870 0.127 0.000 1.085 118 L CA 1.572 56.558 54.840 0.244 0.000 0.760 118 L CB -0.936 41.273 42.059 0.249 0.000 0.893 118 L HN 0.200 nan 8.230 nan 0.000 0.434 119 D N -0.113 120.320 120.400 0.054 0.000 2.123 119 D HA -0.099 4.541 4.640 0.001 0.000 0.200 119 D C 2.239 178.480 176.300 -0.098 0.000 0.976 119 D CA 1.684 55.681 54.000 -0.005 0.000 0.831 119 D CB 0.003 40.810 40.800 0.012 0.000 0.974 119 D HN 0.372 nan 8.370 nan 0.000 0.469 120 S N 0.152 115.763 115.700 -0.147 0.000 2.595 120 S HA -0.019 4.451 4.470 0.001 0.000 0.235 120 S C 1.729 176.149 174.600 -0.299 0.000 0.974 120 S CA 0.357 58.431 58.200 -0.211 0.000 0.942 120 S CB -0.259 62.804 63.200 -0.229 0.000 0.766 120 S HN 0.247 nan 8.310 nan 0.000 0.536 121 L N -0.147 120.876 121.223 -0.334 0.000 2.858 121 L HA 0.448 4.788 4.340 0.001 0.000 0.251 121 L C 1.678 178.129 176.870 -0.699 0.000 1.149 121 L CA 0.210 54.766 54.840 -0.474 0.000 0.955 121 L CB 0.074 41.894 42.059 -0.398 0.000 1.289 121 L HN 0.457 nan 8.230 nan 0.000 0.542 122 G N 0.236 108.774 108.800 -0.436 0.000 2.195 122 G HA2 -0.300 3.661 3.960 0.001 0.000 0.246 122 G HA3 -0.300 3.661 3.960 0.001 0.000 0.246 122 G C 0.061 174.800 174.900 -0.269 0.000 0.984 122 G CA -0.350 44.530 45.100 -0.366 0.000 0.633 122 G HN 0.159 nan 8.290 nan 0.000 0.525 123 F N 2.736 122.667 119.950 -0.032 0.000 2.619 123 F HA 0.555 5.083 4.527 0.001 0.000 0.350 123 F C 1.540 177.341 175.800 0.003 0.000 1.259 123 F CA 0.219 58.215 58.000 -0.006 0.000 1.204 123 F CB 0.723 39.728 39.000 0.008 0.000 1.556 123 F HN 0.027 nan 8.300 nan 0.000 0.650 124 S N -0.028 115.758 115.700 0.143 0.000 2.427 124 S HA -0.092 4.378 4.470 0.001 0.000 0.224 124 S C 1.990 176.642 174.600 0.086 0.000 1.047 124 S CA 0.849 59.102 58.200 0.089 0.000 0.953 124 S CB -0.041 63.185 63.200 0.043 0.000 0.824 124 S HN 0.583 nan 8.310 nan 0.000 0.502 125 T N 1.745 116.351 114.554 0.087 0.000 3.051 125 T HA -0.011 4.340 4.350 0.001 0.000 0.269 125 T C 0.830 175.568 174.700 0.062 0.000 1.127 125 T CA 0.480 62.617 62.100 0.062 0.000 1.107 125 T CB -0.167 68.733 68.868 0.053 0.000 0.898 125 T HN 0.233 nan 8.240 nan 0.000 0.517 126 R N 2.412 122.968 120.500 0.093 0.000 2.401 126 R HA 0.064 4.404 4.340 0.001 0.000 0.299 126 R C -0.074 176.265 176.300 0.065 0.000 1.064 126 R CA -0.272 55.870 56.100 0.069 0.000 1.000 126 R CB 0.445 30.789 30.300 0.074 0.000 0.973 126 R HN 0.191 nan 8.270 nan 0.000 0.438 127 E N 3.370 123.598 120.200 0.046 0.000 2.404 127 E HA -0.047 4.303 4.350 0.001 0.000 0.261 127 E C -0.360 176.280 176.600 0.066 0.000 1.074 127 E CA -0.005 56.424 56.400 0.048 0.000 0.917 127 E CB 0.528 30.249 29.700 0.036 0.000 0.965 127 E HN 0.636 nan 8.360 nan 0.000 0.433 128 E N -0.111 120.130 120.200 0.067 0.000 2.376 128 E HA 0.321 4.671 4.350 0.001 0.000 0.266 128 E C 0.629 177.279 176.600 0.083 0.000 1.009 128 E CA 0.073 56.521 56.400 0.080 0.000 0.902 128 E CB 0.331 30.073 29.700 0.070 0.000 0.972 128 E HN 0.685 nan 8.360 nan 0.000 0.439 129 G N 2.796 111.657 108.800 0.103 0.000 2.213 129 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 129 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 129 G C -0.232 174.750 174.900 0.136 0.000 0.992 129 G CA 0.007 45.175 45.100 0.114 0.000 0.632 129 G HN 0.684 nan 8.290 nan 0.000 0.511 130 D N 1.026 121.495 120.400 0.114 0.000 2.365 130 D HA 0.492 5.132 4.640 0.001 0.000 0.237 130 D C 1.729 178.078 176.300 0.082 0.000 1.190 130 D CA -0.406 53.656 54.000 0.104 0.000 0.867 130 D CB 0.472 41.315 40.800 0.072 0.000 1.050 130 D HN 0.224 nan 8.370 nan 0.000 0.491 131 L N 2.903 124.183 121.223 0.095 0.000 2.446 131 L HA 0.279 4.619 4.340 0.001 0.000 0.219 131 L C 1.556 178.353 176.870 -0.121 0.000 1.116 131 L CA 0.349 55.232 54.840 0.072 0.000 0.844 131 L CB -0.559 41.597 42.059 0.161 0.000 0.970 131 L HN 0.642 nan 8.230 nan 0.000 0.457 132 G N 0.532 109.199 108.800 -0.221 0.000 2.582 132 G HA2 -0.167 3.793 3.960 0.001 0.000 0.222 132 G HA3 -0.167 3.793 3.960 0.001 0.000 0.222 132 G C -2.552 171.701 174.900 -1.079 0.000 1.311 132 G CA -0.487 44.206 45.100 -0.680 0.000 0.915 132 G HN -0.030 nan 8.290 nan 0.000 0.528 133 P HA 0.288 nan 4.420 nan 0.000 0.237 133 P C 1.050 178.090 177.300 -0.433 0.000 1.701 133 P CA 0.720 63.191 63.100 -1.047 0.000 0.955 133 P CB -0.552 30.547 31.700 -1.002 0.000 1.937 134 V N -1.604 118.085 119.914 -0.375 0.000 3.751 134 V HA 0.074 4.195 4.120 0.001 0.000 0.274 134 V C 1.585 177.470 176.094 -0.347 0.000 0.960 134 V CA -0.220 61.870 62.300 -0.351 0.000 0.960 134 V CB -0.941 30.712 31.823 -0.282 0.000 1.244 134 V HN 0.045 nan 8.190 nan 0.000 0.417 135 Y N 1.515 121.595 120.300 -0.367 0.000 2.003 135 Y HA -0.230 4.320 4.550 0.001 0.000 0.261 135 Y C 2.793 178.192 175.900 -0.835 0.000 1.211 135 Y CA 2.904 60.547 58.100 -0.763 0.000 1.098 135 Y CB -1.696 35.873 38.460 -1.485 0.000 0.925 135 Y HN 0.793 nan 8.280 nan 0.000 0.498 136 G N -0.862 107.626 108.800 -0.520 0.000 2.529 136 G HA2 -0.362 3.599 3.960 0.001 0.000 0.219 136 G HA3 -0.362 3.599 3.960 0.001 0.000 0.219 136 G C 1.642 176.470 174.900 -0.121 0.000 1.177 136 G CA 1.270 46.153 45.100 -0.361 0.000 0.773 136 G HN 0.435 nan 8.290 nan 0.000 0.573 137 F N 1.127 120.953 119.950 -0.206 0.000 2.134 137 F HA -0.055 4.472 4.527 0.001 0.000 0.299 137 F C 2.941 178.727 175.800 -0.024 0.000 1.097 137 F CA 1.875 59.817 58.000 -0.097 0.000 1.264 137 F CB -0.068 38.797 39.000 -0.225 0.000 1.001 137 F HN 0.070 nan 8.300 nan 0.000 0.479 138 Q N -0.585 119.232 119.800 0.029 0.000 2.124 138 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 138 Q C 2.067 178.255 176.000 0.313 0.000 0.977 138 Q CA 1.547 57.437 55.803 0.144 0.000 0.850 138 Q CB -1.004 27.882 28.738 0.247 0.000 0.901 138 Q HN 0.540 nan 8.270 nan 0.000 0.429 139 W N 1.096 122.390 121.300 -0.010 0.000 2.402 139 W HA -0.064 4.597 4.660 0.001 0.000 0.286 139 W C 1.805 178.257 176.519 -0.112 0.000 1.221 139 W CA 0.876 58.210 57.345 -0.019 0.000 1.257 139 W CB -0.073 29.376 29.460 -0.018 0.000 1.120 139 W HN 0.194 nan 8.180 nan 0.000 0.551 140 R N -1.940 118.536 120.500 -0.039 0.000 2.419 140 R HA 0.119 4.460 4.340 0.001 0.000 0.235 140 R C -0.030 175.865 176.300 -0.675 0.000 0.899 140 R CA 0.268 56.161 56.100 -0.345 0.000 1.048 140 R CB 0.210 30.245 30.300 -0.442 0.000 1.182 140 R HN 0.172 nan 8.270 nan 0.000 0.544 141 H N -0.123 118.767 119.070 -0.300 0.000 2.790 141 H HA 0.133 4.689 4.556 0.001 0.000 0.232 141 H C -0.973 174.023 175.328 -0.554 0.000 1.313 141 H CA -0.865 54.891 56.048 -0.488 0.000 1.011 141 H CB -0.291 28.936 29.762 -0.890 0.000 2.105 141 H HN -0.013 nan 8.280 nan 0.000 0.580 142 F N 1.697 121.494 119.950 -0.254 0.000 2.571 142 F HA 0.287 4.814 4.527 0.001 0.000 0.384 142 F C 1.439 177.213 175.800 -0.044 0.000 1.058 142 F CA 2.077 59.999 58.000 -0.129 0.000 1.200 142 F CB 0.441 39.423 39.000 -0.030 0.000 1.077 142 F HN 0.559 nan 8.300 nan 0.000 0.558 143 G N 3.391 111.942 108.800 -0.415 0.000 2.279 143 G HA2 -0.187 3.773 3.960 0.001 0.000 0.223 143 G HA3 -0.187 3.773 3.960 0.001 0.000 0.223 143 G C 0.287 175.198 174.900 0.017 0.000 1.015 143 G CA -0.197 44.831 45.100 -0.121 0.000 0.621 143 G HN 1.275 nan 8.290 nan 0.000 0.506 144 A N 0.858 123.712 122.820 0.057 0.000 2.462 144 A HA 0.521 4.841 4.320 0.001 0.000 0.243 144 A C 0.538 178.309 177.584 0.312 0.000 1.076 144 A CA 0.223 52.371 52.037 0.185 0.000 0.773 144 A CB 0.239 19.353 19.000 0.191 0.000 1.010 144 A HN 0.306 nan 8.150 nan 0.000 0.493 145 E N 1.106 121.448 120.200 0.236 0.000 2.351 145 E HA 0.039 4.390 4.350 0.001 0.000 0.266 145 E C -0.883 175.852 176.600 0.226 0.000 1.031 145 E CA 0.396 56.907 56.400 0.184 0.000 0.911 145 E CB 0.380 30.152 29.700 0.119 0.000 0.986 145 E HN 0.528 nan 8.360 nan 0.000 0.446 146 Y N 4.241 124.482 120.300 -0.098 0.000 2.359 146 Y HA 0.035 4.585 4.550 0.001 0.000 0.330 146 Y C 1.039 176.887 175.900 -0.086 0.000 1.143 146 Y CA 0.360 58.263 58.100 -0.328 0.000 1.318 146 Y CB 0.496 38.526 38.460 -0.717 0.000 1.234 146 Y HN 0.373 nan 8.280 nan 0.000 0.522 147 R N 2.271 122.426 120.500 -0.574 0.000 2.081 147 R HA 0.249 4.590 4.340 0.001 0.000 0.158 147 R C -0.761 175.131 176.300 -0.680 0.000 1.886 147 R CA 0.507 56.360 56.100 -0.410 0.000 1.479 147 R CB -0.586 29.574 30.300 -0.235 0.000 1.254 147 R HN 0.821 nan 8.270 nan 0.000 0.475 148 D N -1.089 118.912 120.400 -0.664 0.000 2.626 148 D HA 0.109 4.749 4.640 0.001 0.000 0.278 148 D C 0.916 177.044 176.300 -0.286 0.000 1.211 148 D CA -0.616 53.104 54.000 -0.467 0.000 0.903 148 D CB 0.373 41.054 40.800 -0.199 0.000 1.408 148 D HN 0.070 nan 8.370 nan 0.000 0.454 149 M N -1.608 117.967 119.600 -0.041 0.000 2.446 149 M HA 0.073 4.553 4.480 0.001 0.000 0.263 149 M C 0.808 177.149 176.300 0.069 0.000 1.066 149 M CA 1.398 56.757 55.300 0.098 0.000 1.087 149 M CB -0.335 32.340 32.600 0.124 0.000 1.406 149 M HN 0.272 nan 8.290 nan 0.000 0.459 150 E N 1.379 121.571 120.200 -0.013 0.000 2.102 150 E HA 0.167 4.517 4.350 0.001 0.000 0.190 150 E C 0.290 176.826 176.600 -0.107 0.000 0.971 150 E CA 0.374 56.754 56.400 -0.034 0.000 0.821 150 E CB 0.149 29.823 29.700 -0.044 0.000 0.777 150 E HN 0.459 nan 8.360 nan 0.000 0.460 151 S N 1.488 117.056 115.700 -0.221 0.000 2.542 151 S HA -0.114 4.357 4.470 0.001 0.000 0.287 151 S C 0.126 174.397 174.600 -0.548 0.000 1.315 151 S CA 0.304 58.239 58.200 -0.441 0.000 1.037 151 S CB 0.171 62.959 63.200 -0.686 0.000 0.822 151 S HN 0.215 nan 8.310 nan 0.000 0.513 152 D N 0.858 120.956 120.400 -0.503 0.000 2.329 152 D HA 0.169 4.809 4.640 0.001 0.000 0.232 152 D C -0.708 175.300 176.300 -0.487 0.000 1.088 152 D CA -0.373 53.421 54.000 -0.344 0.000 0.835 152 D CB 0.452 41.155 40.800 -0.163 0.000 1.078 152 D HN 0.585 nan 8.370 nan 0.000 0.495 153 Y N 1.441 121.619 120.300 -0.204 0.000 2.571 153 Y HA 0.125 4.676 4.550 0.001 0.000 0.275 153 Y C 1.164 176.906 175.900 -0.263 0.000 1.179 153 Y CA -0.552 57.336 58.100 -0.353 0.000 1.242 153 Y CB 0.321 38.337 38.460 -0.740 0.000 1.126 153 Y HN 0.195 nan 8.280 nan 0.000 0.524 154 S N 0.726 116.446 115.700 0.033 0.000 2.593 154 S HA 0.201 4.671 4.470 0.001 0.000 0.300 154 S C 1.466 176.139 174.600 0.122 0.000 1.267 154 S CA 1.021 59.308 58.200 0.145 0.000 1.065 154 S CB 0.163 63.415 63.200 0.086 0.000 0.807 154 S HN 0.881 nan 8.310 nan 0.000 0.499 155 G N 2.209 111.104 108.800 0.158 0.000 2.189 155 G HA2 -0.259 3.702 3.960 0.001 0.000 0.267 155 G HA3 -0.259 3.702 3.960 0.001 0.000 0.267 155 G C -0.030 174.945 174.900 0.124 0.000 0.975 155 G CA 0.283 45.452 45.100 0.114 0.000 0.644 155 G HN 0.663 nan 8.290 nan 0.000 0.537 156 Q N -0.082 119.820 119.800 0.171 0.000 2.245 156 Q HA 0.532 4.872 4.340 0.001 0.000 0.256 156 Q C 0.777 176.901 176.000 0.208 0.000 0.942 156 Q CA 0.315 56.217 55.803 0.165 0.000 0.896 156 Q CB 1.705 30.543 28.738 0.166 0.000 1.272 156 Q HN 1.518 nan 8.270 nan 0.000 0.442 157 G N 0.347 109.233 108.800 0.142 0.000 2.632 157 G HA2 -0.218 3.742 3.960 0.001 0.000 0.224 157 G HA3 -0.218 3.742 3.960 0.001 0.000 0.224 157 G C -1.121 173.845 174.900 0.110 0.000 1.341 157 G CA -0.559 44.611 45.100 0.116 0.000 0.880 157 G HN 0.535 nan 8.290 nan 0.000 0.566 158 V N 0.938 120.917 119.914 0.109 0.000 2.444 158 V HA 0.474 4.594 4.120 0.001 0.000 0.294 158 V C -0.309 175.795 176.094 0.017 0.000 1.022 158 V CA -0.249 62.095 62.300 0.073 0.000 0.850 158 V CB 1.683 33.559 31.823 0.088 0.000 0.992 158 V HN 0.805 nan 8.190 nan 0.000 0.426 159 D N 3.904 124.291 120.400 -0.022 0.000 2.435 159 D HA 0.153 4.793 4.640 0.001 0.000 0.230 159 D C 1.108 177.381 176.300 -0.045 0.000 1.215 159 D CA 0.281 54.242 54.000 -0.064 0.000 0.947 159 D CB 1.038 41.800 40.800 -0.062 0.000 1.048 159 D HN 0.598 nan 8.370 nan 0.000 0.512 160 Q N 1.925 121.702 119.800 -0.038 0.000 2.046 160 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 160 Q C 1.788 177.727 176.000 -0.102 0.000 0.975 160 Q CA 0.703 56.465 55.803 -0.068 0.000 0.836 160 Q CB 0.074 28.768 28.738 -0.073 0.000 0.896 160 Q HN 0.438 nan 8.270 nan 0.000 0.428 161 L N 1.180 122.334 121.223 -0.115 0.000 2.021 161 L HA -0.291 4.049 4.340 0.001 0.000 0.215 161 L C 2.354 179.159 176.870 -0.109 0.000 1.074 161 L CA 2.077 56.828 54.840 -0.149 0.000 0.760 161 L CB -0.556 41.466 42.059 -0.062 0.000 0.889 161 L HN 0.182 nan 8.230 nan 0.000 0.433 162 Q N -0.349 119.411 119.800 -0.067 0.000 2.123 162 Q HA -0.194 4.147 4.340 0.001 0.000 0.199 162 Q C 2.325 178.285 176.000 -0.066 0.000 0.966 162 Q CA 1.764 57.533 55.803 -0.057 0.000 0.845 162 Q CB -0.189 28.528 28.738 -0.035 0.000 0.907 162 Q HN 0.482 nan 8.270 nan 0.000 0.439 163 K N -0.911 119.452 120.400 -0.062 0.000 2.097 163 K HA -0.098 4.222 4.320 0.001 0.000 0.206 163 K C 1.857 178.414 176.600 -0.072 0.000 1.049 163 K CA 1.258 57.511 56.287 -0.056 0.000 0.933 163 K CB 0.001 32.472 32.500 -0.047 0.000 0.717 163 K HN 0.097 nan 8.250 nan 0.000 0.442 164 V N 1.534 121.389 119.914 -0.099 0.000 2.295 164 V HA -0.273 3.847 4.120 0.001 0.000 0.246 164 V C 2.162 178.150 176.094 -0.178 0.000 1.049 164 V CA 1.715 63.935 62.300 -0.134 0.000 1.024 164 V CB -0.337 31.370 31.823 -0.194 0.000 0.648 164 V HN 0.297 nan 8.190 nan 0.000 0.447 165 I N 0.145 120.608 120.570 -0.177 0.000 2.163 165 I HA -0.253 3.918 4.170 0.001 0.000 0.243 165 I C 2.334 178.389 176.117 -0.105 0.000 1.085 165 I CA 1.714 62.921 61.300 -0.155 0.000 1.347 165 I CB -0.567 37.366 38.000 -0.111 0.000 1.044 165 I HN 0.321 nan 8.210 nan 0.000 0.408 166 D N 0.498 120.850 120.400 -0.079 0.000 2.104 166 D HA -0.156 4.484 4.640 0.001 0.000 0.194 166 D C 2.230 178.496 176.300 -0.056 0.000 0.994 166 D CA 1.725 55.690 54.000 -0.058 0.000 0.830 166 D CB -0.462 40.311 40.800 -0.045 0.000 0.959 166 D HN 0.275 nan 8.370 nan 0.000 0.452 167 T N 1.550 116.069 114.554 -0.058 0.000 2.708 167 T HA -0.095 4.255 4.350 0.001 0.000 0.266 167 T C 1.983 176.651 174.700 -0.054 0.000 1.037 167 T CA 0.481 62.553 62.100 -0.047 0.000 1.146 167 T CB -0.117 68.729 68.868 -0.035 0.000 0.865 167 T HN 0.077 nan 8.240 nan 0.000 0.435 168 I N 1.672 122.198 120.570 -0.074 0.000 2.236 168 I HA -0.228 3.942 4.170 0.001 0.000 0.249 168 I C 2.178 178.257 176.117 -0.064 0.000 1.102 168 I CA 1.664 62.918 61.300 -0.076 0.000 1.365 168 I CB -0.990 36.941 38.000 -0.115 0.000 1.051 168 I HN 0.358 nan 8.210 nan 0.000 0.420 169 K N 0.159 120.521 120.400 -0.063 0.000 2.062 169 K HA -0.090 4.230 4.320 0.001 0.000 0.205 169 K C 2.034 178.607 176.600 -0.045 0.000 1.051 169 K CA 1.912 58.167 56.287 -0.053 0.000 0.941 169 K CB -0.180 32.289 32.500 -0.051 0.000 0.719 169 K HN 0.514 nan 8.250 nan 0.000 0.440 170 T N -1.865 112.664 114.554 -0.042 0.000 3.044 170 T HA 0.088 4.439 4.350 0.001 0.000 0.255 170 T C 0.824 175.503 174.700 -0.035 0.000 1.073 170 T CA 0.161 62.240 62.100 -0.035 0.000 1.125 170 T CB 0.144 68.994 68.868 -0.031 0.000 0.908 170 T HN -0.032 nan 8.240 nan 0.000 0.480 171 N N 1.767 120.444 118.700 -0.038 0.000 2.664 171 N HA 0.197 4.937 4.740 0.001 0.000 0.287 171 N C -2.445 173.038 175.510 -0.046 0.000 1.869 171 N CA -0.874 52.154 53.050 -0.038 0.000 0.832 171 N CB 1.719 40.188 38.487 -0.030 0.000 1.293 171 N HN 0.280 nan 8.380 nan 0.000 0.498 172 P HA -0.109 nan 4.420 nan 0.000 0.225 172 P C 0.144 177.382 177.300 -0.103 0.000 1.141 172 P CA 1.183 64.239 63.100 -0.072 0.000 0.774 172 P CB 0.402 32.058 31.700 -0.074 0.000 0.760 173 D N -0.746 119.601 120.400 -0.089 0.000 2.349 173 D HA 0.042 4.683 4.640 0.001 0.000 0.214 173 D C 0.173 176.431 176.300 -0.070 0.000 1.063 173 D CA 0.105 54.042 54.000 -0.106 0.000 0.847 173 D CB -0.495 40.257 40.800 -0.080 0.000 0.933 173 D HN 0.196 nan 8.370 nan 0.000 0.513 174 D N 0.002 120.375 120.400 -0.046 0.000 2.424 174 D HA 0.099 4.739 4.640 0.001 0.000 0.244 174 D C 0.788 177.093 176.300 0.008 0.000 1.134 174 D CA 0.142 54.132 54.000 -0.016 0.000 0.881 174 D CB 0.671 41.465 40.800 -0.010 0.000 1.191 174 D HN -0.118 nan 8.370 nan 0.000 0.445 175 R N 2.583 123.097 120.500 0.022 0.000 2.552 175 R HA 0.211 4.551 4.340 0.001 0.000 0.314 175 R C 0.484 176.809 176.300 0.041 0.000 1.041 175 R CA 0.006 56.137 56.100 0.052 0.000 1.076 175 R CB 0.524 30.855 30.300 0.052 0.000 1.290 175 R HN 0.309 nan 8.270 nan 0.000 0.563 176 R N 0.370 120.889 120.500 0.031 0.000 2.543 176 R HA 0.277 4.617 4.340 0.001 0.000 0.323 176 R C 0.024 176.342 176.300 0.030 0.000 1.002 176 R CA -0.131 55.981 56.100 0.020 0.000 1.106 176 R CB 0.530 30.833 30.300 0.005 0.000 1.280 176 R HN 0.066 nan 8.270 nan 0.000 0.549 177 I N 2.484 123.092 120.570 0.063 0.000 2.352 177 I HA 0.133 4.303 4.170 0.001 0.000 0.303 177 I C -0.139 176.066 176.117 0.148 0.000 1.194 177 I CA 0.513 61.876 61.300 0.106 0.000 1.518 177 I CB -0.226 37.866 38.000 0.153 0.000 1.489 177 I HN 0.028 nan 8.210 nan 0.000 0.702 178 I N 5.245 125.863 120.570 0.080 0.000 2.569 178 I HA 0.458 4.629 4.170 0.001 0.000 0.296 178 I C -0.379 175.754 176.117 0.026 0.000 1.028 178 I CA -0.739 60.591 61.300 0.049 0.000 1.082 178 I CB 2.429 40.430 38.000 0.001 0.000 1.264 178 I HN 0.452 nan 8.210 nan 0.000 0.429 179 M N 6.878 126.494 119.600 0.027 0.000 2.093 179 M HA 0.417 4.897 4.480 0.001 0.000 0.297 179 M C -1.676 174.647 176.300 0.038 0.000 0.938 179 M CA -0.210 55.078 55.300 -0.019 0.000 0.920 179 M CB 1.310 33.865 32.600 -0.075 0.000 1.517 179 M HN 0.702 nan 8.290 nan 0.000 0.427 180 C N 4.268 123.590 119.300 0.037 0.000 2.298 180 C HA 0.833 5.293 4.460 0.001 0.000 0.323 180 C C 1.099 176.286 174.990 0.327 0.000 1.284 180 C CA -0.088 59.023 59.018 0.154 0.000 1.577 180 C CB 0.473 28.251 27.740 0.062 0.000 2.249 180 C HN 0.985 nan 8.230 nan 0.000 0.497 181 A N 5.393 128.498 122.820 0.474 0.000 2.348 181 A HA 0.221 4.541 4.320 0.001 0.000 0.224 181 A C 0.507 178.352 177.584 0.435 0.000 1.227 181 A CA -0.283 52.058 52.037 0.507 0.000 0.885 181 A CB -0.018 19.320 19.000 0.562 0.000 0.933 181 A HN 0.915 nan 8.150 nan 0.000 0.506 182 W N 2.021 123.485 121.300 0.273 0.000 2.360 182 W HA 0.323 4.983 4.660 0.001 0.000 0.344 182 W C -0.918 175.754 176.519 0.254 0.000 1.025 182 W CA -0.645 56.824 57.345 0.207 0.000 1.480 182 W CB 0.420 29.982 29.460 0.170 0.000 1.350 182 W HN 0.218 nan 8.180 nan 0.000 0.382 183 N N 7.405 126.079 118.700 -0.043 0.000 2.621 183 N HA 0.217 4.957 4.740 0.001 0.000 0.237 183 N C -1.896 173.479 175.510 -0.224 0.000 0.997 183 N CA -2.020 51.017 53.050 -0.022 0.000 0.918 183 N CB 1.579 39.928 38.487 -0.230 0.000 1.122 183 N HN 0.093 nan 8.380 nan 0.000 0.510 184 P HA -0.117 nan 4.420 nan 0.000 0.220 184 P C 1.105 178.354 177.300 -0.085 0.000 1.144 184 P CA 0.826 63.869 63.100 -0.094 0.000 0.800 184 P CB 0.350 32.115 31.700 0.108 0.000 0.772 185 R N -0.493 119.964 120.500 -0.073 0.000 2.276 185 R HA -0.010 4.331 4.340 0.001 0.000 0.196 185 R C 0.360 176.600 176.300 -0.100 0.000 0.961 185 R CA 1.012 57.075 56.100 -0.061 0.000 1.024 185 R CB -0.122 30.157 30.300 -0.035 0.000 0.940 185 R HN 0.113 nan 8.270 nan 0.000 0.480 186 D N -0.327 119.973 120.400 -0.166 0.000 2.449 186 D HA 0.075 4.715 4.640 0.001 0.000 0.210 186 D C 1.789 177.962 176.300 -0.211 0.000 1.094 186 D CA -0.052 53.834 54.000 -0.190 0.000 0.846 186 D CB 0.302 40.959 40.800 -0.238 0.000 1.003 186 D HN 0.073 nan 8.370 nan 0.000 0.504 187 L N 1.907 122.977 121.223 -0.256 0.000 2.034 187 L HA -0.179 4.161 4.340 0.001 0.000 0.217 187 L C -0.343 176.453 176.870 -0.124 0.000 1.077 187 L CA 1.744 56.420 54.840 -0.273 0.000 0.769 187 L CB -1.673 40.175 42.059 -0.352 0.000 0.890 187 L HN 0.147 nan 8.230 nan 0.000 0.435 188 P HA -0.187 nan 4.420 nan 0.000 0.218 188 P C 1.676 179.079 177.300 0.171 0.000 1.148 188 P CA 1.568 64.685 63.100 0.028 0.000 0.822 188 P CB 0.035 31.742 31.700 0.013 0.000 0.784 189 L N -2.082 119.195 121.223 0.090 0.000 2.554 189 L HA 0.111 4.451 4.340 0.001 0.000 0.226 189 L C 1.635 178.410 176.870 -0.158 0.000 1.137 189 L CA 0.088 54.972 54.840 0.073 0.000 0.863 189 L CB -0.482 41.519 42.059 -0.097 0.000 0.985 189 L HN -0.024 nan 8.230 nan 0.000 0.451 190 M N -0.889 118.663 119.600 -0.080 0.000 2.249 190 M HA 0.199 4.680 4.480 0.001 0.000 0.351 190 M C 1.248 177.593 176.300 0.076 0.000 1.180 190 M CA -0.126 55.105 55.300 -0.114 0.000 1.127 190 M CB 1.587 34.108 32.600 -0.132 0.000 1.546 190 M HN -0.003 nan 8.290 nan 0.000 0.461 191 A N 3.069 125.946 122.820 0.094 0.000 2.206 191 A HA 0.264 4.585 4.320 0.001 0.000 0.211 191 A C 0.149 177.954 177.584 0.368 0.000 1.158 191 A CA 0.714 52.934 52.037 0.305 0.000 0.761 191 A CB 0.081 19.277 19.000 0.327 0.000 0.801 191 A HN 0.600 nan 8.150 nan 0.000 0.473 192 L N -0.836 120.536 121.223 0.249 0.000 2.751 192 L HA 0.436 4.777 4.340 0.001 0.000 0.261 192 L C -3.041 173.913 176.870 0.140 0.000 0.927 192 L CA -1.337 53.641 54.840 0.230 0.000 0.968 192 L CB 1.510 43.722 42.059 0.256 0.000 1.432 192 L HN -0.143 nan 8.230 nan 0.000 0.439 193 P HA 0.316 nan 4.420 nan 0.000 0.269 193 P C -2.392 174.984 177.300 0.126 0.000 1.215 193 P CA -0.517 62.611 63.100 0.047 0.000 0.780 193 P CB -0.061 31.710 31.700 0.118 0.000 0.898 197 A N 1.495 124.614 122.820 0.499 0.000 1.859 197 A HA 0.015 4.335 4.320 0.001 0.000 0.218 197 A C 0.919 178.731 177.584 0.381 0.000 1.209 197 A CA 2.435 54.727 52.037 0.426 0.000 0.639 197 A CB -0.045 19.080 19.000 0.208 0.000 0.835 197 A HN 0.426 nan 8.150 nan 0.000 0.450 198 L N -5.562 115.835 121.223 0.290 0.000 2.765 198 L HA 0.691 5.032 4.340 0.001 0.000 0.263 198 L C -0.755 176.173 176.870 0.096 0.000 1.068 198 L CA -1.031 53.924 54.840 0.191 0.000 0.903 198 L CB 1.388 43.509 42.059 0.102 0.000 1.512 198 L HN 0.692 nan 8.230 nan 0.000 0.404 199 C N -1.010 118.300 119.300 0.017 0.000 2.880 199 C HA 0.837 5.297 4.460 0.001 0.000 0.320 199 C C -0.699 174.178 174.990 -0.189 0.000 1.176 199 C CA -0.390 58.557 59.018 -0.118 0.000 1.390 199 C CB 1.287 28.925 27.740 -0.170 0.000 1.846 199 C HN 1.109 nan 8.230 nan 0.000 0.478 200 Q N 0.741 120.386 119.800 -0.259 0.000 2.301 200 Q HA 0.765 5.106 4.340 0.001 0.000 0.267 200 Q C -1.726 174.044 176.000 -0.385 0.000 1.035 200 Q CA -0.478 55.211 55.803 -0.190 0.000 0.856 200 Q CB 1.820 30.517 28.738 -0.068 0.000 1.337 200 Q HN 0.745 nan 8.270 nan 0.000 0.450 201 F N 1.337 121.331 119.950 0.074 0.000 2.522 201 F HA 0.445 4.972 4.527 0.000 0.000 0.324 201 F C -0.896 174.998 175.800 0.157 0.000 1.077 201 F CA -0.628 57.432 58.000 0.101 0.000 0.944 201 F CB 1.394 40.426 39.000 0.053 0.000 1.175 201 F HN 0.441 nan 8.300 nan 0.000 0.468 202 Y N 1.960 122.370 120.300 0.184 0.000 2.406 202 Y HA 0.733 5.284 4.550 0.000 0.000 0.340 202 Y C -1.741 174.214 175.900 0.091 0.000 0.975 202 Y CA -1.049 57.110 58.100 0.097 0.000 1.056 202 Y CB 1.688 40.178 38.460 0.049 0.000 1.210 202 Y HN 0.328 nan 8.280 nan 0.000 0.448 203 V N 7.133 126.883 119.914 -0.273 0.000 2.483 203 V HA 0.677 4.798 4.120 0.001 0.000 0.297 203 V C -1.230 174.634 176.094 -0.384 0.000 1.027 203 V CA -0.815 61.362 62.300 -0.206 0.000 0.855 203 V CB 1.359 33.115 31.823 -0.112 0.000 0.995 203 V HN 0.598 nan 8.190 nan 0.000 0.424 204 V N 5.280 125.071 119.914 -0.204 0.000 2.777 204 V HA 0.533 4.653 4.120 0.001 0.000 0.306 204 V C -0.038 176.040 176.094 -0.028 0.000 1.112 204 V CA -0.475 61.738 62.300 -0.145 0.000 0.917 204 V CB 2.099 33.867 31.823 -0.091 0.000 1.018 204 V HN 0.965 nan 8.190 nan 0.000 0.426 205 N N 3.793 122.475 118.700 -0.030 0.000 2.735 205 N HA -0.180 4.561 4.740 0.001 0.000 0.248 205 N C 0.616 176.121 175.510 -0.008 0.000 1.083 205 N CA 1.339 54.384 53.050 -0.009 0.000 0.703 205 N CB -1.334 37.160 38.487 0.012 0.000 1.005 205 N HN 1.113 nan 8.380 nan 0.000 0.550 206 S N -2.067 113.620 115.700 -0.021 0.000 3.382 206 S HA -0.225 4.245 4.470 0.001 0.000 0.293 206 S C -0.022 174.574 174.600 -0.008 0.000 1.262 206 S CA 1.297 59.486 58.200 -0.019 0.000 0.969 206 S CB -0.653 62.537 63.200 -0.017 0.000 1.136 206 S HN 0.627 nan 8.310 nan 0.000 0.635 207 E N 0.040 120.245 120.200 0.009 0.000 2.171 207 E HA 0.530 4.880 4.350 0.001 0.000 0.271 207 E C -0.609 176.027 176.600 0.060 0.000 0.916 207 E CA -0.776 55.642 56.400 0.030 0.000 0.774 207 E CB 1.460 31.190 29.700 0.049 0.000 1.128 207 E HN 0.175 nan 8.360 nan 0.000 0.403 208 L N 2.380 123.641 121.223 0.062 0.000 2.282 208 L HA 0.370 4.710 4.340 0.001 0.000 0.288 208 L C -0.866 176.112 176.870 0.180 0.000 1.033 208 L CA 0.131 55.043 54.840 0.120 0.000 0.807 208 L CB 1.356 43.468 42.059 0.089 0.000 1.209 208 L HN 0.351 nan 8.230 nan 0.000 0.423 209 S N 3.360 119.219 115.700 0.265 0.000 2.600 209 S HA 0.724 5.194 4.470 0.001 0.000 0.300 209 S C -1.296 173.448 174.600 0.240 0.000 1.087 209 S CA -0.640 57.701 58.200 0.236 0.000 0.965 209 S CB 1.715 65.027 63.200 0.186 0.000 1.089 209 S HN 0.839 nan 8.310 nan 0.000 0.496 210 C N 1.823 121.212 119.300 0.148 0.000 2.686 210 C HA 0.713 5.173 4.460 0.001 0.000 0.318 210 C C -1.266 173.720 174.990 -0.006 0.000 1.160 210 C CA -0.294 58.684 59.018 -0.066 0.000 1.396 210 C CB 1.048 28.765 27.740 -0.038 0.000 1.924 210 C HN 0.983 nan 8.230 nan 0.000 0.471 211 Q N 3.851 123.558 119.800 -0.156 0.000 2.330 211 Q HA 0.693 5.033 4.340 0.001 0.000 0.269 211 Q C -1.592 174.330 176.000 -0.129 0.000 1.022 211 Q CA -0.612 55.101 55.803 -0.151 0.000 0.796 211 Q CB 1.745 30.392 28.738 -0.151 0.000 1.271 211 Q HN 0.824 nan 8.270 nan 0.000 0.450 212 L N 4.286 125.447 121.223 -0.103 0.000 2.317 212 L HA 0.496 4.836 4.340 0.001 0.000 0.281 212 L C -1.914 174.936 176.870 -0.034 0.000 1.024 212 L CA -0.486 54.292 54.840 -0.103 0.000 0.810 212 L CB 1.372 43.344 42.059 -0.143 0.000 1.240 212 L HN 0.712 nan 8.230 nan 0.000 0.427 213 Y N 4.207 124.466 120.300 -0.069 0.000 2.464 213 Y HA 0.448 4.998 4.550 0.001 0.000 0.326 213 Y C -0.646 175.277 175.900 0.038 0.000 0.969 213 Y CA -0.445 57.624 58.100 -0.052 0.000 1.270 213 Y CB 0.781 39.195 38.460 -0.077 0.000 1.103 213 Y HN 0.643 nan 8.280 nan 0.000 0.491 214 Q N 6.257 125.836 119.800 -0.368 0.000 2.322 214 Q HA 0.204 4.545 4.340 0.001 0.000 0.256 214 Q C 1.046 176.865 176.000 -0.301 0.000 0.960 214 Q CA -0.478 55.258 55.803 -0.110 0.000 0.934 214 Q CB 1.230 30.016 28.738 0.080 0.000 1.200 214 Q HN 0.893 nan 8.270 nan 0.000 0.435 215 R N 0.825 121.309 120.500 -0.026 0.000 2.115 215 R HA 0.038 4.378 4.340 0.001 0.000 0.226 215 R C 0.583 176.921 176.300 0.063 0.000 1.100 215 R CA 0.657 56.785 56.100 0.046 0.000 0.980 215 R CB 0.299 30.657 30.300 0.097 0.000 0.875 215 R HN 0.236 nan 8.270 nan 0.000 0.445 216 S N -0.534 115.220 115.700 0.090 0.000 2.575 216 S HA 0.620 5.090 4.470 0.001 0.000 0.278 216 S C -1.127 173.561 174.600 0.148 0.000 1.139 216 S CA -0.522 57.775 58.200 0.161 0.000 0.954 216 S CB 1.990 65.311 63.200 0.202 0.000 1.054 216 S HN 0.465 nan 8.310 nan 0.000 0.483 217 G N 2.190 111.059 108.800 0.115 0.000 2.723 217 G HA2 0.436 4.396 3.960 0.001 0.000 0.295 217 G HA3 0.436 4.396 3.960 0.001 0.000 0.295 217 G C -1.529 173.182 174.900 -0.315 0.000 1.464 217 G CA -0.542 44.569 45.100 0.017 0.000 1.012 217 G HN 0.590 nan 8.290 nan 0.000 0.522 218 D N 3.638 123.886 120.400 -0.254 0.000 2.422 218 D HA 0.098 4.739 4.640 0.001 0.000 0.227 218 D C 1.752 177.970 176.300 -0.136 0.000 1.190 218 D CA -0.641 53.112 54.000 -0.412 0.000 0.905 218 D CB 0.672 41.432 40.800 -0.067 0.000 1.034 218 D HN 0.123 nan 8.370 nan 0.000 0.507 219 M N 2.364 121.868 119.600 -0.160 0.000 2.260 219 M HA -0.054 4.426 4.480 0.001 0.000 0.261 219 M C 1.802 178.195 176.300 0.155 0.000 1.066 219 M CA 0.966 56.290 55.300 0.039 0.000 1.082 219 M CB -1.159 31.403 32.600 -0.064 0.000 1.388 219 M HN 0.466 nan 8.290 nan 0.000 0.419 220 G N 0.152 109.001 108.800 0.082 0.000 2.499 220 G HA2 -0.007 3.953 3.960 0.001 0.000 0.213 220 G HA3 -0.007 3.953 3.960 0.001 0.000 0.213 220 G C 1.279 176.165 174.900 -0.023 0.000 1.230 220 G CA 0.030 45.138 45.100 0.014 0.000 0.813 220 G HN 0.472 nan 8.290 nan 0.000 0.542 221 L N 0.871 122.087 121.223 -0.013 0.000 2.965 221 L HA 0.448 4.788 4.340 0.001 0.000 0.254 221 L C 1.788 178.693 176.870 0.058 0.000 1.220 221 L CA 0.235 55.080 54.840 0.008 0.000 1.023 221 L CB 0.931 42.981 42.059 -0.015 0.000 1.355 221 L HN 0.364 nan 8.230 nan 0.000 0.545 222 G N -0.826 108.038 108.800 0.106 0.000 2.714 222 G HA2 0.025 3.985 3.960 0.001 0.000 0.204 222 G HA3 0.025 3.985 3.960 0.001 0.000 0.204 222 G C 1.115 176.154 174.900 0.231 0.000 1.197 222 G CA 0.328 45.516 45.100 0.146 0.000 0.642 222 G HN -0.100 nan 8.290 nan 0.000 0.849 223 V N 2.627 122.679 119.914 0.230 0.000 2.277 223 V HA -0.176 3.944 4.120 0.001 0.000 0.253 223 V C 0.203 176.392 176.094 0.159 0.000 1.067 223 V CA 2.872 65.331 62.300 0.265 0.000 1.047 223 V CB -1.257 30.808 31.823 0.404 0.000 0.649 223 V HN 0.266 nan 8.190 nan 0.000 0.447 224 P HA -0.199 nan 4.420 nan 0.000 0.215 224 P C 1.743 179.084 177.300 0.068 0.000 1.157 224 P CA 1.593 64.665 63.100 -0.048 0.000 0.868 224 P CB -0.157 31.491 31.700 -0.087 0.000 0.788 225 F N 0.662 120.631 119.950 0.032 0.000 2.095 225 F HA -0.223 4.304 4.527 0.001 0.000 0.298 225 F C 1.807 177.643 175.800 0.060 0.000 1.104 225 F CA 1.787 59.825 58.000 0.063 0.000 1.232 225 F CB -0.888 38.174 39.000 0.104 0.000 0.987 225 F HN -0.106 nan 8.300 nan 0.000 0.475 226 N N 0.302 119.208 118.700 0.345 0.000 2.104 226 N HA -0.218 4.523 4.740 0.001 0.000 0.190 226 N C 1.840 177.382 175.510 0.054 0.000 1.024 226 N CA 1.367 54.589 53.050 0.287 0.000 0.853 226 N CB -0.125 38.574 38.487 0.354 0.000 1.008 226 N HN 0.188 nan 8.380 nan 0.000 0.424 227 I N 1.672 122.194 120.570 -0.080 0.000 2.127 227 I HA -0.244 3.927 4.170 0.001 0.000 0.241 227 I C 2.613 178.481 176.117 -0.416 0.000 1.075 227 I CA 1.107 62.280 61.300 -0.212 0.000 1.334 227 I CB -1.637 36.181 38.000 -0.303 0.000 1.040 227 I HN 0.125 nan 8.210 nan 0.000 0.405 228 A N 0.209 122.843 122.820 -0.309 0.000 1.883 228 A HA -0.259 4.061 4.320 0.001 0.000 0.217 228 A C 2.639 180.107 177.584 -0.193 0.000 1.186 228 A CA 2.435 54.340 52.037 -0.219 0.000 0.624 228 A CB -1.058 17.925 19.000 -0.029 0.000 0.822 228 A HN 0.442 nan 8.150 nan 0.000 0.444 229 S N -1.524 114.007 115.700 -0.282 0.000 2.369 229 S HA -0.242 4.228 4.470 0.001 0.000 0.225 229 S C 1.909 176.287 174.600 -0.370 0.000 1.043 229 S CA 2.046 60.056 58.200 -0.316 0.000 1.074 229 S CB -0.580 62.510 63.200 -0.184 0.000 0.962 229 S HN 0.616 nan 8.310 nan 0.000 0.433 230 Y N 1.265 121.364 120.300 -0.333 0.000 2.373 230 Y HA 0.147 4.697 4.550 0.001 0.000 0.293 230 Y C 2.582 178.166 175.900 -0.527 0.000 1.129 230 Y CA 0.714 58.580 58.100 -0.390 0.000 1.226 230 Y CB -0.482 37.746 38.460 -0.385 0.000 1.000 230 Y HN 0.391 nan 8.280 nan 0.000 0.549 231 A N -0.351 122.074 122.820 -0.657 0.000 1.969 231 A HA -0.139 4.181 4.320 0.001 0.000 0.218 231 A C 2.083 179.698 177.584 0.052 0.000 1.169 231 A CA 1.350 53.085 52.037 -0.504 0.000 0.635 231 A CB -0.815 17.614 19.000 -0.952 0.000 0.810 231 A HN 0.443 nan 8.150 nan 0.000 0.445 232 L N -0.752 120.539 121.223 0.113 0.000 2.056 232 L HA -0.043 4.297 4.340 0.001 0.000 0.207 232 L C 2.140 179.028 176.870 0.030 0.000 1.078 232 L CA 1.923 56.867 54.840 0.173 0.000 0.749 232 L CB -0.633 41.378 42.059 -0.080 0.000 0.901 232 L HN 0.296 nan 8.230 nan 0.000 0.433 233 L N -0.680 120.509 121.223 -0.058 0.000 2.083 233 L HA -0.159 4.182 4.340 0.001 0.000 0.209 233 L C 2.268 179.207 176.870 0.116 0.000 1.083 233 L CA 2.404 57.234 54.840 -0.017 0.000 0.752 233 L CB -1.037 40.977 42.059 -0.074 0.000 0.899 233 L HN 0.368 nan 8.230 nan 0.000 0.433 234 T N -1.507 113.152 114.554 0.175 0.000 2.708 234 T HA -0.209 4.141 4.350 0.001 0.000 0.266 234 T C 1.673 176.463 174.700 0.151 0.000 1.037 234 T CA 1.894 64.130 62.100 0.227 0.000 1.146 234 T CB -0.545 68.442 68.868 0.199 0.000 0.865 234 T HN 0.333 nan 8.240 nan 0.000 0.435 235 Y N 1.401 121.767 120.300 0.111 0.000 2.070 235 Y HA -0.173 4.378 4.550 0.001 0.000 0.280 235 Y C 2.681 178.674 175.900 0.155 0.000 1.148 235 Y CA 1.510 59.694 58.100 0.139 0.000 1.125 235 Y CB -0.461 38.087 38.460 0.146 0.000 0.975 235 Y HN 0.117 nan 8.280 nan 0.000 0.492 236 M N -0.919 118.819 119.600 0.229 0.000 2.082 236 M HA -0.293 4.188 4.480 0.001 0.000 0.258 236 M C 1.905 178.394 176.300 0.315 0.000 1.069 236 M CA 1.483 56.883 55.300 0.167 0.000 1.102 236 M CB -0.503 32.028 32.600 -0.115 0.000 1.336 236 M HN 0.253 nan 8.290 nan 0.000 0.404 237 I N 0.396 121.059 120.570 0.156 0.000 2.202 237 I HA -0.180 3.990 4.170 0.001 0.000 0.242 237 I C 2.770 178.921 176.117 0.057 0.000 1.091 237 I CA 1.542 62.870 61.300 0.048 0.000 1.368 237 I CB -1.633 36.274 38.000 -0.156 0.000 1.058 237 I HN 0.229 nan 8.210 nan 0.000 0.410 238 A N 0.013 122.874 122.820 0.067 0.000 1.940 238 A HA -0.294 4.026 4.320 0.001 0.000 0.219 238 A C 2.285 179.917 177.584 0.079 0.000 1.176 238 A CA 2.130 54.187 52.037 0.034 0.000 0.631 238 A CB -1.113 17.872 19.000 -0.024 0.000 0.814 238 A HN 0.558 nan 8.150 nan 0.000 0.446 239 H N -0.255 118.880 119.070 0.109 0.000 2.321 239 H HA -0.034 4.523 4.556 0.001 0.000 0.300 239 H C 1.720 177.106 175.328 0.097 0.000 1.087 239 H CA 2.159 58.296 56.048 0.148 0.000 1.319 239 H CB -0.194 29.755 29.762 0.312 0.000 1.379 239 H HN 0.420 nan 8.280 nan 0.000 0.501 240 I N 0.139 120.840 120.570 0.218 0.000 2.546 240 I HA -0.164 4.006 4.170 0.001 0.000 0.255 240 I C 1.887 177.993 176.117 -0.018 0.000 1.163 240 I CA 1.509 62.858 61.300 0.083 0.000 1.457 240 I CB -0.197 37.876 38.000 0.122 0.000 1.092 240 I HN 0.511 nan 8.210 nan 0.000 0.434 241 T N -2.287 112.253 114.554 -0.024 0.000 3.107 241 T HA 0.234 4.584 4.350 0.001 0.000 0.249 241 T C 1.399 176.060 174.700 -0.065 0.000 1.096 241 T CA 0.346 62.414 62.100 -0.052 0.000 1.012 241 T CB 0.254 69.085 68.868 -0.062 0.000 0.977 241 T HN 0.460 nan 8.240 nan 0.000 0.527 242 G N 1.252 110.001 108.800 -0.087 0.000 2.272 242 G HA2 -0.172 3.788 3.960 0.001 0.000 0.280 242 G HA3 -0.172 3.788 3.960 0.001 0.000 0.280 242 G C -0.281 174.579 174.900 -0.067 0.000 1.067 242 G CA 0.353 45.393 45.100 -0.100 0.000 0.902 242 G HN 0.647 nan 8.290 nan 0.000 0.500 243 L N -1.505 119.688 121.223 -0.052 0.000 2.257 243 L HA 0.695 5.035 4.340 0.001 0.000 0.257 243 L C 0.420 177.269 176.870 -0.035 0.000 1.033 243 L CA -1.366 53.452 54.840 -0.037 0.000 0.835 243 L CB 1.699 43.741 42.059 -0.029 0.000 1.398 243 L HN 0.080 nan 8.230 nan 0.000 0.429 244 K N 0.882 121.263 120.400 -0.032 0.000 2.138 244 K HA 0.482 4.802 4.320 0.001 0.000 0.263 244 K C -2.597 173.959 176.600 -0.073 0.000 0.965 244 K CA -1.829 54.430 56.287 -0.047 0.000 0.868 244 K CB 1.166 33.653 32.500 -0.022 0.000 1.083 244 K HN 0.139 nan 8.250 nan 0.000 0.443 245 P HA -0.004 nan 4.420 nan 0.000 0.271 245 P C -0.167 177.093 177.300 -0.067 0.000 1.218 245 P CA 0.052 63.029 63.100 -0.205 0.000 0.780 245 P CB 1.073 32.414 31.700 -0.598 0.000 0.901 246 G N 1.674 110.479 108.800 0.009 0.000 2.694 246 G HA2 0.177 4.137 3.960 0.001 0.000 0.212 246 G HA3 0.177 4.137 3.960 0.001 0.000 0.212 246 G C -0.536 174.410 174.900 0.076 0.000 2.030 246 G CA 0.089 45.221 45.100 0.053 0.000 0.731 246 G HN 0.374 nan 8.290 nan 0.000 0.795 247 D N -0.747 119.711 120.400 0.097 0.000 2.340 247 D HA 0.559 5.200 4.640 0.001 0.000 0.243 247 D C -1.631 174.782 176.300 0.189 0.000 0.988 247 D CA -0.253 53.812 54.000 0.109 0.000 0.959 247 D CB 2.570 43.391 40.800 0.035 0.000 1.226 247 D HN 0.087 nan 8.370 nan 0.000 0.509 248 F N 1.497 121.471 119.950 0.039 0.000 2.612 248 F HA 0.418 4.945 4.527 0.000 0.000 0.332 248 F C -1.662 174.174 175.800 0.060 0.000 1.167 248 F CA -0.926 57.105 58.000 0.052 0.000 0.970 248 F CB 0.434 39.477 39.000 0.073 0.000 1.234 248 F HN 0.026 nan 8.300 nan 0.000 0.453 249 I N 6.096 126.366 120.570 -0.500 0.000 2.304 249 I HA 0.206 4.376 4.170 0.001 0.000 0.291 249 I C -0.010 175.660 176.117 -0.745 0.000 1.018 249 I CA -0.247 60.730 61.300 -0.540 0.000 1.260 249 I CB 0.736 38.549 38.000 -0.312 0.000 1.390 249 I HN 0.588 nan 8.210 nan 0.000 0.475 250 H N 5.863 124.447 119.070 -0.811 0.000 2.690 250 H HA 0.391 4.947 4.556 0.001 0.000 0.289 250 H C -0.894 174.245 175.328 -0.314 0.000 1.089 250 H CA -0.426 55.292 56.048 -0.550 0.000 1.299 250 H CB 0.645 30.268 29.762 -0.230 0.000 1.405 250 H HN 0.541 nan 8.280 nan 0.000 0.463 251 T N 6.775 121.077 114.554 -0.420 0.000 2.794 251 T HA 0.315 4.666 4.350 0.001 0.000 0.280 251 T C 0.088 174.376 174.700 -0.687 0.000 0.987 251 T CA -0.602 61.219 62.100 -0.465 0.000 0.993 251 T CB 1.131 69.843 68.868 -0.261 0.000 0.939 251 T HN 0.459 nan 8.240 nan 0.000 0.449 252 L N 1.872 122.710 121.223 -0.642 0.000 2.331 252 L HA 0.635 4.975 4.340 0.001 0.000 0.275 252 L C 1.293 177.815 176.870 -0.579 0.000 1.022 252 L CA -0.453 54.025 54.840 -0.602 0.000 0.812 252 L CB 1.692 43.488 42.059 -0.438 0.000 1.257 252 L HN 0.850 nan 8.230 nan 0.000 0.435 253 G N 0.362 108.862 108.800 -0.500 0.000 2.724 253 G HA2 -0.062 3.898 3.960 0.001 0.000 0.217 253 G HA3 -0.062 3.898 3.960 0.001 0.000 0.217 253 G C -0.342 174.478 174.900 -0.132 0.000 1.251 253 G CA 0.174 45.059 45.100 -0.358 0.000 0.867 253 G HN 0.606 nan 8.290 nan 0.000 0.590 254 D N 0.677 121.133 120.400 0.094 0.000 2.464 254 D HA 0.566 5.206 4.640 0.001 0.000 0.243 254 D C -0.068 176.337 176.300 0.175 0.000 1.104 254 D CA -0.507 53.627 54.000 0.224 0.000 0.883 254 D CB 0.945 41.896 40.800 0.252 0.000 1.050 254 D HN 0.311 nan 8.370 nan 0.000 0.524 255 A N 4.444 127.318 122.820 0.089 0.000 2.276 255 A HA 0.562 4.882 4.320 0.001 0.000 0.300 255 A C -0.414 177.211 177.584 0.070 0.000 1.235 255 A CA -0.524 51.526 52.037 0.023 0.000 0.867 255 A CB 0.297 19.271 19.000 -0.044 0.000 1.137 255 A HN 0.752 nan 8.150 nan 0.000 0.527 256 H N 0.570 119.612 119.070 -0.047 0.000 2.946 256 H HA 0.718 5.275 4.556 0.001 0.000 0.365 256 H C -1.729 173.528 175.328 -0.118 0.000 1.197 256 H CA -1.363 54.633 56.048 -0.088 0.000 1.131 256 H CB 1.300 30.976 29.762 -0.143 0.000 1.849 256 H HN 0.424 nan 8.280 nan 0.000 0.555 257 I N 2.221 122.774 120.570 -0.029 0.000 2.447 257 I HA 0.139 4.309 4.170 0.001 0.000 0.287 257 I C -0.920 175.226 176.117 0.049 0.000 1.023 257 I CA -0.893 60.403 61.300 -0.006 0.000 1.083 257 I CB 1.331 39.355 38.000 0.040 0.000 1.245 257 I HN 0.374 nan 8.210 nan 0.000 0.434 258 Y N 5.647 126.014 120.300 0.112 0.000 2.442 258 Y HA 0.136 4.686 4.550 0.001 0.000 0.330 258 Y C 1.364 177.169 175.900 -0.159 0.000 1.129 258 Y CA -0.350 57.711 58.100 -0.066 0.000 1.365 258 Y CB 0.728 39.041 38.460 -0.246 0.000 1.233 258 Y HN 0.503 nan 8.280 nan 0.000 0.529 259 L N 1.818 123.098 121.223 0.094 0.000 2.197 259 L HA -0.344 3.996 4.340 0.001 0.000 0.215 259 L C 1.501 178.354 176.870 -0.029 0.000 1.095 259 L CA 1.240 56.097 54.840 0.028 0.000 0.764 259 L CB -0.318 41.757 42.059 0.025 0.000 0.897 259 L HN 0.677 nan 8.230 nan 0.000 0.436 260 N N -0.738 117.875 118.700 -0.145 0.000 2.443 260 N HA -0.154 4.586 4.740 0.001 0.000 0.184 260 N C 1.340 176.829 175.510 -0.034 0.000 1.037 260 N CA 1.084 54.040 53.050 -0.157 0.000 0.896 260 N CB -0.328 37.997 38.487 -0.271 0.000 0.959 260 N HN 0.546 nan 8.380 nan 0.000 0.442 261 H N -0.091 119.042 119.070 0.106 0.000 2.652 261 H HA 0.260 4.816 4.556 0.001 0.000 0.274 261 H C 1.837 177.205 175.328 0.066 0.000 1.021 261 H CA -0.529 55.572 56.048 0.088 0.000 1.187 261 H CB 0.458 30.286 29.762 0.111 0.000 1.505 261 H HN 0.059 nan 8.280 nan 0.000 0.530 262 I N 0.895 121.546 120.570 0.134 0.000 2.315 262 I HA -0.203 3.967 4.170 0.001 0.000 0.251 262 I C 1.984 178.145 176.117 0.072 0.000 1.125 262 I CA 1.183 62.535 61.300 0.086 0.000 1.392 262 I CB -0.283 37.748 38.000 0.052 0.000 1.065 262 I HN 0.185 nan 8.210 nan 0.000 0.424 263 E N 0.502 120.747 120.200 0.075 0.000 2.024 263 E HA -0.057 4.294 4.350 0.001 0.000 0.190 263 E C 0.017 176.654 176.600 0.062 0.000 0.974 263 E CA 0.779 57.213 56.400 0.057 0.000 0.810 263 E CB -1.691 28.038 29.700 0.048 0.000 0.775 263 E HN 0.273 nan 8.360 nan 0.000 0.453 264 P HA -0.169 nan 4.420 nan 0.000 0.215 264 P C 1.776 179.112 177.300 0.060 0.000 1.163 264 P CA 1.219 64.361 63.100 0.069 0.000 0.894 264 P CB -0.111 31.642 31.700 0.088 0.000 0.791 265 L N -1.250 120.020 121.223 0.079 0.000 2.079 265 L HA -0.219 4.121 4.340 0.001 0.000 0.210 265 L C 2.390 179.286 176.870 0.044 0.000 1.081 265 L CA 1.520 56.402 54.840 0.070 0.000 0.752 265 L CB -0.584 41.525 42.059 0.083 0.000 0.896 265 L HN -0.117 nan 8.230 nan 0.000 0.433 266 K N 0.280 120.704 120.400 0.039 0.000 2.281 266 K HA -0.133 4.187 4.320 0.001 0.000 0.203 266 K C 1.699 178.306 176.600 0.013 0.000 1.046 266 K CA 1.284 57.584 56.287 0.022 0.000 0.938 266 K CB -0.127 32.387 32.500 0.023 0.000 0.737 266 K HN 0.293 nan 8.250 nan 0.000 0.458 267 I N -0.619 119.960 120.570 0.015 0.000 2.400 267 I HA -0.155 4.016 4.170 0.001 0.000 0.248 267 I C 2.470 178.578 176.117 -0.015 0.000 1.109 267 I CA 0.627 61.928 61.300 0.002 0.000 1.425 267 I CB -0.171 37.835 38.000 0.009 0.000 1.094 267 I HN 0.238 nan 8.210 nan 0.000 0.425 268 Q N 1.325 121.122 119.800 -0.004 0.000 2.084 268 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 268 Q C 2.368 178.348 176.000 -0.034 0.000 0.978 268 Q CA 1.595 57.387 55.803 -0.019 0.000 0.844 268 Q CB -0.052 28.708 28.738 0.037 0.000 0.898 268 Q HN 0.494 nan 8.270 nan 0.000 0.426 269 L N 0.649 121.867 121.223 -0.007 0.000 2.189 269 L HA -0.267 4.074 4.340 0.001 0.000 0.214 269 L C 2.629 179.477 176.870 -0.036 0.000 1.097 269 L CA 0.964 55.797 54.840 -0.012 0.000 0.764 269 L CB -0.542 41.515 42.059 -0.004 0.000 0.900 269 L HN 0.327 nan 8.230 nan 0.000 0.436 270 Q N 0.439 120.213 119.800 -0.043 0.000 2.050 270 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 270 Q C 0.857 176.806 176.000 -0.085 0.000 0.980 270 Q CA 0.959 56.733 55.803 -0.049 0.000 0.840 270 Q CB -0.260 28.455 28.738 -0.039 0.000 0.898 270 Q HN 0.535 nan 8.270 nan 0.000 0.424 271 R N 1.624 122.030 120.500 -0.155 0.000 2.697 271 R HA 0.028 4.369 4.340 0.001 0.000 0.265 271 R C 0.482 176.646 176.300 -0.226 0.000 1.009 271 R CA 0.193 56.106 56.100 -0.310 0.000 1.099 271 R CB 0.201 30.133 30.300 -0.614 0.000 0.965 271 R HN 0.190 nan 8.270 nan 0.000 0.428 272 E N 4.083 124.187 120.200 -0.159 0.000 2.175 272 E HA 0.228 4.578 4.350 0.001 0.000 0.278 272 E C -2.155 174.438 176.600 -0.012 0.000 0.969 272 E CA -2.389 53.980 56.400 -0.051 0.000 0.796 272 E CB 1.183 30.892 29.700 0.016 0.000 1.104 272 E HN 0.281 nan 8.360 nan 0.000 0.395 273 P HA 0.047 nan 4.420 nan 0.000 0.267 273 P C -0.944 176.194 177.300 -0.269 0.000 1.209 273 P CA 0.200 63.082 63.100 -0.365 0.000 0.763 273 P CB 0.552 31.732 31.700 -0.866 0.000 0.816 274 R N 4.357 124.811 120.500 -0.076 0.000 2.457 274 R HA 0.402 4.742 4.340 0.001 0.000 0.284 274 R C -2.149 174.237 176.300 0.142 0.000 1.024 274 R CA -2.151 53.961 56.100 0.020 0.000 1.025 274 R CB -0.322 29.965 30.300 -0.021 0.000 1.063 274 R HN 0.339 nan 8.270 nan 0.000 0.493 275 P HA -0.150 nan 4.420 nan 0.000 0.261 275 P C -0.615 176.761 177.300 0.128 0.000 1.173 275 P CA 0.602 63.753 63.100 0.085 0.000 0.760 275 P CB 0.227 31.964 31.700 0.062 0.000 0.783 276 F N 5.276 125.274 119.950 0.080 0.000 2.545 276 F HA 0.094 4.621 4.527 0.001 0.000 0.348 276 F C -0.857 174.982 175.800 0.065 0.000 1.163 276 F CA -1.441 56.608 58.000 0.083 0.000 1.331 276 F CB -0.869 38.132 39.000 0.001 0.000 1.138 276 F HN 0.342 nan 8.300 nan 0.000 0.602 277 P HA 0.195 nan 4.420 nan 0.000 0.302 277 P C -1.299 176.020 177.300 0.033 0.000 1.301 277 P CA -0.424 62.746 63.100 0.115 0.000 0.745 277 P CB 1.016 32.730 31.700 0.023 0.000 1.331 278 K N -0.818 119.540 120.400 -0.071 0.000 2.422 278 K HA 0.526 4.847 4.320 0.001 0.000 0.251 278 K C -0.934 175.508 176.600 -0.264 0.000 0.933 278 K CA -0.893 55.338 56.287 -0.092 0.000 0.798 278 K CB 1.716 34.200 32.500 -0.027 0.000 1.238 278 K HN 0.237 nan 8.250 nan 0.000 0.428 279 L N 2.196 123.218 121.223 -0.336 0.000 2.325 279 L HA 0.525 4.866 4.340 0.001 0.000 0.278 279 L C -1.085 175.653 176.870 -0.219 0.000 1.023 279 L CA -0.041 54.490 54.840 -0.514 0.000 0.811 279 L CB 1.235 42.695 42.059 -0.999 0.000 1.249 279 L HN 0.541 nan 8.230 nan 0.000 0.431 280 R N 5.239 125.656 120.500 -0.138 0.000 2.621 280 R HA 0.560 4.900 4.340 0.001 0.000 0.284 280 R C -1.304 174.986 176.300 -0.017 0.000 0.998 280 R CA -0.718 55.366 56.100 -0.026 0.000 0.895 280 R CB 1.951 32.232 30.300 -0.032 0.000 1.195 280 R HN 0.607 nan 8.270 nan 0.000 0.450 281 I N 4.762 125.329 120.570 -0.006 0.000 2.361 281 I HA 0.104 4.274 4.170 0.001 0.000 0.282 281 I C 1.361 177.407 176.117 -0.119 0.000 1.075 281 I CA -0.248 60.962 61.300 -0.151 0.000 1.205 281 I CB 0.937 38.834 38.000 -0.172 0.000 1.406 281 I HN 0.547 nan 8.210 nan 0.000 0.481 282 L N 5.418 126.556 121.223 -0.143 0.000 2.661 282 L HA -0.105 4.235 4.340 0.001 0.000 0.236 282 L C 1.032 177.858 176.870 -0.073 0.000 1.176 282 L CA 1.070 55.857 54.840 -0.088 0.000 0.836 282 L CB -1.062 40.944 42.059 -0.088 0.000 0.960 282 L HN 0.688 nan 8.230 nan 0.000 0.455 283 R N -1.422 119.021 120.500 -0.095 0.000 2.664 283 R HA 0.324 4.664 4.340 0.001 0.000 0.266 283 R C -0.960 175.323 176.300 -0.028 0.000 1.046 283 R CA -1.006 55.060 56.100 -0.056 0.000 0.885 283 R CB 1.115 31.370 30.300 -0.076 0.000 1.254 283 R HN -0.310 nan 8.270 nan 0.000 0.465 284 K N 2.109 122.539 120.400 0.049 0.000 2.368 284 K HA 0.255 4.575 4.320 0.001 0.000 0.282 284 K C -0.968 175.660 176.600 0.046 0.000 1.035 284 K CA -0.080 56.303 56.287 0.161 0.000 0.973 284 K CB 1.131 33.673 32.500 0.071 0.000 0.957 284 K HN 0.467 nan 8.250 nan 0.000 0.474 285 V N 4.043 124.016 119.914 0.098 0.000 2.735 285 V HA 0.217 4.337 4.120 0.001 0.000 0.310 285 V C 0.956 176.970 176.094 -0.132 0.000 1.061 285 V CA -0.695 61.484 62.300 -0.203 0.000 0.913 285 V CB 1.860 33.236 31.823 -0.745 0.000 1.005 285 V HN 0.809 nan 8.190 nan 0.000 0.428 286 E N 1.840 121.951 120.200 -0.147 0.000 2.035 286 E HA 0.133 4.483 4.350 0.001 0.000 0.191 286 E C 0.217 176.756 176.600 -0.101 0.000 0.966 286 E CA 0.444 56.785 56.400 -0.097 0.000 0.823 286 E CB 0.293 29.949 29.700 -0.074 0.000 0.791 286 E HN 0.520 nan 8.360 nan 0.000 0.459 287 K N 0.849 121.183 120.400 -0.110 0.000 2.098 287 K HA 0.132 4.452 4.320 0.001 0.000 0.261 287 K C 0.858 177.407 176.600 -0.085 0.000 0.987 287 K CA -0.310 55.934 56.287 -0.072 0.000 0.916 287 K CB 1.481 33.956 32.500 -0.042 0.000 1.039 287 K HN -0.010 nan 8.250 nan 0.000 0.455 288 I N 2.175 122.752 120.570 0.011 0.000 2.423 288 I HA -0.256 3.914 4.170 0.001 0.000 0.254 288 I C 0.703 176.921 176.117 0.168 0.000 1.151 288 I CA 1.952 63.334 61.300 0.137 0.000 1.421 288 I CB -0.154 37.931 38.000 0.142 0.000 1.079 288 I HN 0.631 nan 8.210 nan 0.000 0.431 289 D N 0.036 120.486 120.400 0.083 0.000 2.234 289 D HA -0.127 4.514 4.640 0.001 0.000 0.205 289 D C 1.483 177.825 176.300 0.069 0.000 0.962 289 D CA 0.903 54.959 54.000 0.093 0.000 0.855 289 D CB -0.314 40.523 40.800 0.061 0.000 0.951 289 D HN 0.351 nan 8.370 nan 0.000 0.500 290 D N -0.076 120.314 120.400 -0.018 0.000 2.378 290 D HA -0.069 4.572 4.640 0.001 0.000 0.222 290 D C 0.068 176.333 176.300 -0.058 0.000 0.980 290 D CA 0.281 54.242 54.000 -0.065 0.000 0.907 290 D CB -0.212 40.504 40.800 -0.140 0.000 0.899 290 D HN 0.159 nan 8.370 nan 0.000 0.527 291 F N 1.377 121.352 119.950 0.041 0.000 2.529 291 F HA 0.137 4.665 4.527 0.001 0.000 0.365 291 F C 1.223 177.066 175.800 0.070 0.000 1.102 291 F CA 0.254 58.287 58.000 0.055 0.000 1.271 291 F CB 0.546 39.654 39.000 0.181 0.000 1.120 291 F HN -0.420 nan 8.300 nan 0.000 0.579 292 K N 1.862 122.444 120.400 0.304 0.000 2.385 292 K HA 0.625 4.946 4.320 0.001 0.000 0.248 292 K C 0.460 177.190 176.600 0.216 0.000 0.955 292 K CA -0.290 56.106 56.287 0.182 0.000 0.816 292 K CB 1.906 34.453 32.500 0.078 0.000 1.250 292 K HN 0.517 nan 8.250 nan 0.000 0.434 293 A N 2.360 125.274 122.820 0.156 0.000 1.917 293 A HA -0.191 4.130 4.320 0.001 0.000 0.219 293 A C 1.281 178.964 177.584 0.164 0.000 1.182 293 A CA 2.111 54.242 52.037 0.156 0.000 0.633 293 A CB -0.450 18.569 19.000 0.031 0.000 0.819 293 A HN 0.805 nan 8.150 nan 0.000 0.448 294 E N 0.607 120.849 120.200 0.071 0.000 2.401 294 E HA -0.112 4.238 4.350 0.001 0.000 0.199 294 E C 0.896 177.477 176.600 -0.032 0.000 1.023 294 E CA 1.034 57.452 56.400 0.028 0.000 0.859 294 E CB -0.250 29.454 29.700 0.007 0.000 0.780 294 E HN 0.568 nan 8.360 nan 0.000 0.523 295 D N -0.605 119.721 120.400 -0.124 0.000 2.371 295 D HA -0.021 4.619 4.640 0.001 0.000 0.221 295 D C -0.320 175.604 176.300 -0.627 0.000 0.986 295 D CA 0.574 54.341 54.000 -0.389 0.000 0.899 295 D CB 0.049 40.546 40.800 -0.504 0.000 0.902 295 D HN 0.138 nan 8.370 nan 0.000 0.530 296 F N 0.096 120.032 119.950 -0.023 0.000 2.522 296 F HA 0.416 4.943 4.527 0.001 0.000 0.324 296 F C 0.349 176.127 175.800 -0.037 0.000 1.077 296 F CA -1.090 56.880 58.000 -0.050 0.000 0.944 296 F CB 1.756 40.729 39.000 -0.046 0.000 1.175 296 F HN -0.412 nan 8.300 nan 0.000 0.468 297 Q N 2.783 122.625 119.800 0.071 0.000 2.289 297 Q HA 0.471 4.811 4.340 0.001 0.000 0.270 297 Q C -2.056 173.821 176.000 -0.206 0.000 1.038 297 Q CA -0.660 55.121 55.803 -0.037 0.000 0.812 297 Q CB 2.076 30.788 28.738 -0.043 0.000 1.300 297 Q HN 0.608 nan 8.270 nan 0.000 0.427 298 I N 4.351 124.738 120.570 -0.305 0.000 2.328 298 I HA 0.235 4.405 4.170 0.001 0.000 0.287 298 I C -0.268 175.699 176.117 -0.250 0.000 1.012 298 I CA -0.243 60.761 61.300 -0.493 0.000 1.195 298 I CB 1.062 38.546 38.000 -0.860 0.000 1.350 298 I HN 0.723 nan 8.210 nan 0.000 0.464 299 E N 4.379 124.468 120.200 -0.185 0.000 2.171 299 E HA 0.663 5.013 4.350 0.001 0.000 0.271 299 E C 0.562 177.142 176.600 -0.033 0.000 0.916 299 E CA -0.817 55.535 56.400 -0.081 0.000 0.774 299 E CB 1.796 31.462 29.700 -0.057 0.000 1.128 299 E HN 0.735 nan 8.360 nan 0.000 0.403 300 G N 2.122 110.928 108.800 0.010 0.000 2.132 300 G HA2 -0.311 3.649 3.960 0.001 0.000 0.234 300 G HA3 -0.311 3.649 3.960 0.001 0.000 0.234 300 G C -0.693 174.272 174.900 0.108 0.000 0.989 300 G CA 0.122 45.247 45.100 0.042 0.000 0.676 300 G HN 0.575 nan 8.290 nan 0.000 0.522 301 Y N 1.887 122.149 120.300 -0.064 0.000 2.585 301 Y HA 0.462 5.012 4.550 0.001 0.000 0.354 301 Y C 0.481 176.364 175.900 -0.029 0.000 1.024 301 Y CA -1.274 56.796 58.100 -0.050 0.000 1.321 301 Y CB 0.032 38.428 38.460 -0.106 0.000 1.151 301 Y HN 0.260 nan 8.280 nan 0.000 0.525 302 N N 8.897 127.494 118.700 -0.172 0.000 2.976 302 N HA 0.269 5.009 4.740 0.001 0.000 0.255 302 N C -2.981 172.316 175.510 -0.355 0.000 1.312 302 N CA -1.819 51.076 53.050 -0.259 0.000 0.897 302 N CB 0.790 39.198 38.487 -0.132 0.000 1.184 302 N HN 0.315 nan 8.380 nan 0.000 0.497 303 P HA 0.140 nan 4.420 nan 0.000 0.276 303 P C -0.459 176.712 177.300 -0.215 0.000 1.252 303 P CA -0.100 62.780 63.100 -0.368 0.000 0.802 303 P CB 1.357 32.746 31.700 -0.518 0.000 1.035 304 H N 0.284 119.288 119.070 -0.110 0.000 2.660 304 H HA 0.177 4.733 4.556 0.001 0.000 0.374 304 H C -1.577 173.717 175.328 -0.057 0.000 1.291 304 H CA -0.696 55.311 56.048 -0.069 0.000 1.437 304 H CB -0.492 29.246 29.762 -0.041 0.000 1.509 304 H HN 0.351 nan 8.280 nan 0.000 0.614 305 P HA -0.045 nan 4.420 nan 0.000 0.276 305 P C -0.525 176.803 177.300 0.047 0.000 1.264 305 P CA 0.299 63.425 63.100 0.044 0.000 0.815 305 P CB 0.345 32.072 31.700 0.044 0.000 1.121 306 T N -2.209 112.362 114.554 0.030 0.000 2.906 306 T HA 0.443 4.794 4.350 0.001 0.000 0.302 306 T C 0.686 175.398 174.700 0.020 0.000 1.002 306 T CA -0.645 61.471 62.100 0.027 0.000 0.988 306 T CB 0.221 69.104 68.868 0.024 0.000 0.972 306 T HN 0.000 nan 8.240 nan 0.000 0.447 307 I N 2.028 122.610 120.570 0.021 0.000 3.158 307 I HA 0.287 4.458 4.170 0.001 0.000 0.224 307 I C 0.881 177.007 176.117 0.015 0.000 1.041 307 I CA 0.570 61.881 61.300 0.018 0.000 1.433 307 I CB -0.886 37.126 38.000 0.020 0.000 1.288 307 I HN 0.812 nan 8.210 nan 0.000 0.424 308 K N 0.426 120.837 120.400 0.019 0.000 2.587 308 K HA 0.656 4.976 4.320 0.001 0.000 0.256 308 K C -1.004 175.613 176.600 0.028 0.000 0.974 308 K CA -0.511 55.788 56.287 0.019 0.000 0.855 308 K CB 2.618 35.131 32.500 0.021 0.000 1.292 308 K HN 0.317 nan 8.250 nan 0.000 0.444 309 M N 0.000 119.611 119.600 0.018 0.000 2.572 309 M HA 0.000 4.480 4.480 0.001 0.000 0.227 309 M CA 0.000 55.309 55.300 0.015 0.000 0.988 309 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411