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 3fz3_1_A DATA FIRST_RESID 27 DATA SEQUENCE SPQNQcQLNQ LQAREPDNRI QAEAGQIETW NFNQGDFQcA GVAASRITIQ DATA SEQUENCE RNGLHLPSYS NAPQLIYIVQ GRGVLGAVFS GcPETFEESQ QXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXRQ LDRHQKTRRI REGDVVAIPA GVAYWSYNDG DQELVAVNLF DATA SEQUENCE HVSSDHNQLD QNPRKFYLAG NPENEFNQXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX NGNNVFSGFN TQLLAQALNV NEETARNLQG QNDNRNQIIQ DATA SEQUENCE VRGNLDFVQP PXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGLEETFcSL DATA SEQUENCE RLKENIGNPE RADIFSPRAG RISTLNSHNL PILRFLRLSA ERGFFYRNGI DATA SEQUENCE YSPHWNVNAH SVVYVIRGNA RVQVVNENGD AILDQEVQQG QLFIVPQNHG DATA SEQUENCE VIQQAGNQGF EYFAFKTEEN AFINTLAGRT SFLRALPDEV LANAYQISRE DATA SEQUENCE QARQLKYNRQ ETIALSS 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.613 174.600 0.022 0.000 1.055 27 S CA 0.000 58.212 58.200 0.020 0.000 1.107 27 S CB 0.000 63.210 63.200 0.016 0.000 0.593 28 P HA -0.239 nan 4.420 nan 0.000 0.218 28 P C 1.373 178.687 177.300 0.023 0.000 1.147 28 P CA 1.717 64.831 63.100 0.023 0.000 0.827 28 P CB 0.137 31.849 31.700 0.020 0.000 0.778 29 Q N -1.274 118.537 119.800 0.020 0.000 2.402 29 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 29 Q C 0.624 176.636 176.000 0.019 0.000 0.919 29 Q CA 0.703 56.517 55.803 0.018 0.000 0.923 29 Q CB 0.014 28.761 28.738 0.014 0.000 1.048 29 Q HN 0.273 nan 8.270 nan 0.000 0.515 30 N N 1.407 120.119 118.700 0.020 0.000 2.351 30 N HA 0.014 4.754 4.740 0.000 0.000 0.254 30 N C 0.658 176.183 175.510 0.024 0.000 1.241 30 N CA 0.077 53.139 53.050 0.021 0.000 0.883 30 N CB 0.733 39.229 38.487 0.016 0.000 1.202 30 N HN 0.436 nan 8.380 nan 0.000 0.512 31 Q N -0.715 119.101 119.800 0.027 0.000 2.364 31 Q HA 0.040 4.380 4.340 0.000 0.000 0.207 31 Q C 0.927 176.938 176.000 0.018 0.000 0.970 31 Q CA 1.034 56.852 55.803 0.025 0.000 0.888 31 Q CB -0.108 28.647 28.738 0.028 0.000 0.951 31 Q HN 0.137 nan 8.270 nan 0.000 0.469 32 c N 1.467 120.083 118.600 0.027 0.000 2.780 32 c HA 0.198 4.769 4.570 0.000 0.000 0.287 32 c C 0.395 174.512 174.090 0.045 0.000 1.288 32 c CA -0.434 55.910 56.329 0.024 0.000 1.713 32 c CB -0.584 41.956 42.510 0.050 0.000 1.955 32 c HN 0.450 nan 8.230 nan 0.000 0.613 33 Q N 1.465 121.288 119.800 0.038 0.000 3.247 33 Q HA 0.271 4.611 4.340 0.000 0.000 0.326 33 Q C -0.530 175.490 176.000 0.033 0.000 1.402 33 Q CA 0.312 56.139 55.803 0.040 0.000 0.994 33 Q CB 0.099 28.852 28.738 0.026 0.000 1.647 33 Q HN 0.662 nan 8.270 nan 0.000 0.523 34 L N 0.927 122.173 121.223 0.038 0.000 2.371 34 L HA 0.097 4.437 4.340 0.000 0.000 0.272 34 L C 1.219 178.106 176.870 0.028 0.000 1.124 34 L CA -0.334 54.519 54.840 0.022 0.000 0.816 34 L CB 0.377 42.436 42.059 0.000 0.000 1.129 34 L HN 0.395 nan 8.230 nan 0.000 0.448 35 N N 0.556 119.266 118.700 0.018 0.000 2.387 35 N HA 0.017 4.757 4.740 0.000 0.000 0.176 35 N C 0.228 175.744 175.510 0.010 0.000 1.022 35 N CA 0.009 53.067 53.050 0.014 0.000 0.883 35 N CB 0.204 38.697 38.487 0.009 0.000 1.019 35 N HN 0.555 nan 8.380 nan 0.000 0.435 36 Q N -0.707 119.099 119.800 0.009 0.000 2.416 36 Q HA 0.650 4.990 4.340 0.000 0.000 0.281 36 Q C -2.208 173.795 176.000 0.005 0.000 1.067 36 Q CA -0.739 55.067 55.803 0.005 0.000 0.809 36 Q CB 1.880 30.621 28.738 0.005 0.000 1.418 36 Q HN 0.188 nan 8.270 nan 0.000 0.411 37 L N 1.635 122.858 121.223 -0.001 0.000 2.409 37 L HA 0.638 4.979 4.340 0.000 0.000 0.262 37 L C -1.246 175.627 176.870 0.005 0.000 0.992 37 L CA -0.302 54.538 54.840 0.000 0.000 0.817 37 L CB 2.420 44.471 42.059 -0.012 0.000 1.350 37 L HN 0.713 nan 8.230 nan 0.000 0.411 38 Q N 0.845 120.665 119.800 0.033 0.000 2.397 38 Q HA 0.880 5.221 4.340 0.000 0.000 0.275 38 Q C -1.121 174.936 176.000 0.094 0.000 1.090 38 Q CA -0.493 55.339 55.803 0.047 0.000 0.809 38 Q CB 2.485 31.265 28.738 0.071 0.000 1.362 38 Q HN 0.757 nan 8.270 nan 0.000 0.431 39 A N 2.643 125.516 122.820 0.087 0.000 2.312 39 A HA 0.930 5.251 4.320 0.000 0.000 0.326 39 A C -0.910 176.801 177.584 0.212 0.000 1.172 39 A CA -0.481 51.669 52.037 0.188 0.000 0.821 39 A CB 0.613 19.710 19.000 0.161 0.000 1.166 39 A HN 0.679 nan 8.150 nan 0.000 0.493 40 R N 1.692 122.392 120.500 0.334 0.000 2.716 40 R HA 0.378 4.718 4.340 0.000 0.000 0.271 40 R C -1.269 175.360 176.300 0.549 0.000 1.028 40 R CA -0.669 55.637 56.100 0.343 0.000 0.883 40 R CB 0.417 30.889 30.300 0.287 0.000 1.250 40 R HN 0.656 nan 8.270 nan 0.000 0.465 41 E N 1.175 121.579 120.200 0.341 0.000 2.421 41 E HA 0.298 4.648 4.350 0.000 0.000 0.253 41 E C -2.038 174.483 176.600 -0.130 0.000 1.277 41 E CA -1.651 54.895 56.400 0.243 0.000 0.968 41 E CB -0.101 29.648 29.700 0.081 0.000 1.040 41 E HN 0.332 nan 8.360 nan 0.000 0.512 42 P HA -0.080 nan 4.420 nan 0.000 0.272 42 P C -0.266 176.758 177.300 -0.461 0.000 1.243 42 P CA 0.517 62.915 63.100 -1.171 0.000 0.803 42 P CB 0.275 31.392 31.700 -0.971 0.000 0.974 43 D N -2.988 117.209 120.400 -0.338 0.000 2.539 43 D HA 0.126 4.767 4.640 0.000 0.000 0.232 43 D C -0.384 175.836 176.300 -0.133 0.000 1.256 43 D CA -0.256 53.647 54.000 -0.162 0.000 0.810 43 D CB -0.189 40.567 40.800 -0.074 0.000 1.090 43 D HN 0.129 nan 8.370 nan 0.000 0.519 44 N N 0.637 119.240 118.700 -0.161 0.000 2.396 44 N HA 0.428 5.168 4.740 0.000 0.000 0.275 44 N C -1.429 173.999 175.510 -0.136 0.000 1.218 44 N CA -0.684 52.292 53.050 -0.123 0.000 0.812 44 N CB 2.642 41.067 38.487 -0.103 0.000 1.592 44 N HN 0.021 nan 8.380 nan 0.000 0.480 45 R N 0.691 121.126 120.500 -0.109 0.000 2.725 45 R HA 0.643 4.983 4.340 0.000 0.000 0.277 45 R C -1.687 174.559 176.300 -0.090 0.000 0.987 45 R CA -0.555 55.482 56.100 -0.104 0.000 0.901 45 R CB 1.394 31.640 30.300 -0.091 0.000 1.207 45 R HN 0.566 nan 8.270 nan 0.000 0.463 46 I N 2.956 123.471 120.570 -0.091 0.000 2.468 46 I HA 0.222 4.392 4.170 0.000 0.000 0.284 46 I C -0.642 175.429 176.117 -0.077 0.000 1.038 46 I CA -0.478 60.770 61.300 -0.086 0.000 1.083 46 I CB 1.894 39.834 38.000 -0.100 0.000 1.223 46 I HN 0.428 nan 8.210 nan 0.000 0.443 47 Q N 4.395 124.156 119.800 -0.065 0.000 2.286 47 Q HA 0.717 5.057 4.340 0.000 0.000 0.257 47 Q C -0.385 175.582 176.000 -0.055 0.000 0.941 47 Q CA -0.152 55.618 55.803 -0.055 0.000 0.912 47 Q CB 1.911 30.622 28.738 -0.045 0.000 1.192 47 Q HN 0.744 nan 8.270 nan 0.000 0.410 48 A N 2.306 125.096 122.820 -0.048 0.000 2.344 48 A HA 0.317 4.637 4.320 0.000 0.000 0.307 48 A C 0.996 178.563 177.584 -0.027 0.000 1.151 48 A CA -0.200 51.811 52.037 -0.043 0.000 0.842 48 A CB 0.757 19.733 19.000 -0.041 0.000 1.350 48 A HN 0.855 nan 8.150 nan 0.000 0.459 49 E N -0.067 120.120 120.200 -0.021 0.000 2.035 49 E HA -0.212 4.139 4.350 0.000 0.000 0.204 49 E C 1.160 177.760 176.600 0.001 0.000 1.025 49 E CA 2.160 58.554 56.400 -0.009 0.000 0.835 49 E CB -0.186 29.511 29.700 -0.005 0.000 0.764 49 E HN 0.727 nan 8.360 nan 0.000 0.457 50 A N 0.075 122.902 122.820 0.012 0.000 2.610 50 A HA 0.547 4.868 4.320 0.000 0.000 0.286 50 A C 0.280 177.870 177.584 0.011 0.000 1.306 50 A CA 0.367 52.416 52.037 0.022 0.000 0.942 50 A CB 0.380 19.410 19.000 0.050 0.000 1.112 50 A HN 0.431 nan 8.150 nan 0.000 0.527 51 G N -0.596 108.199 108.800 -0.008 0.000 2.317 51 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 51 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 51 G C -1.528 173.348 174.900 -0.041 0.000 1.287 51 G CA -0.040 45.046 45.100 -0.023 0.000 0.850 51 G HN 0.860 nan 8.290 nan 0.000 0.515 52 Q N -1.183 118.584 119.800 -0.056 0.000 2.416 52 Q HA 0.760 5.100 4.340 0.000 0.000 0.281 52 Q C -1.790 174.157 176.000 -0.088 0.000 1.067 52 Q CA -1.005 54.757 55.803 -0.068 0.000 0.809 52 Q CB 2.476 31.179 28.738 -0.059 0.000 1.418 52 Q HN 0.568 nan 8.270 nan 0.000 0.411 53 I N 2.045 122.556 120.570 -0.097 0.000 2.389 53 I HA 0.334 4.504 4.170 0.000 0.000 0.288 53 I C -0.851 175.201 176.117 -0.108 0.000 0.999 53 I CA -0.563 60.675 61.300 -0.102 0.000 1.129 53 I CB 1.935 39.869 38.000 -0.110 0.000 1.288 53 I HN 0.665 nan 8.210 nan 0.000 0.444 54 E N 3.817 123.951 120.200 -0.110 0.000 2.207 54 E HA 0.615 4.965 4.350 0.000 0.000 0.270 54 E C -0.578 175.920 176.600 -0.170 0.000 0.927 54 E CA -0.859 55.443 56.400 -0.164 0.000 0.799 54 E CB 2.021 31.595 29.700 -0.210 0.000 1.172 54 E HN 0.577 nan 8.360 nan 0.000 0.404 55 T N -1.454 112.982 114.554 -0.196 0.000 2.876 55 T HA 0.404 4.754 4.350 0.000 0.000 0.289 55 T C -0.961 173.663 174.700 -0.127 0.000 1.014 55 T CA -0.911 61.156 62.100 -0.055 0.000 0.986 55 T CB 0.726 69.599 68.868 0.008 0.000 1.021 55 T HN 0.398 nan 8.240 nan 0.000 0.458 56 W N 2.554 123.863 121.300 0.015 0.000 2.351 56 W HA 0.300 4.960 4.660 0.001 0.000 0.311 56 W C 0.585 176.976 176.519 -0.214 0.000 1.168 56 W CA -0.714 56.590 57.345 -0.069 0.000 1.200 56 W CB 1.112 30.529 29.460 -0.070 0.000 1.221 56 W HN 0.775 nan 8.180 nan 0.000 0.519 57 N N 3.126 121.821 118.700 -0.010 0.000 2.429 57 N HA -0.117 4.624 4.740 0.000 0.000 0.271 57 N C 0.716 176.047 175.510 -0.297 0.000 1.272 57 N CA 0.009 52.953 53.050 -0.178 0.000 0.921 57 N CB 0.022 38.423 38.487 -0.144 0.000 1.128 57 N HN 0.283 nan 8.380 nan 0.000 0.481 58 F N 2.072 121.902 119.950 -0.200 0.000 2.722 58 F HA 0.121 4.648 4.527 0.000 0.000 0.298 58 F C 0.616 176.379 175.800 -0.062 0.000 1.175 58 F CA 0.280 58.120 58.000 -0.267 0.000 1.462 58 F CB -0.785 38.071 39.000 -0.241 0.000 1.111 58 F HN 0.457 nan 8.300 nan 0.000 0.592 59 N N -0.405 118.173 118.700 -0.204 0.000 2.270 59 N HA 0.010 4.750 4.740 0.000 0.000 0.198 59 N C 0.274 175.816 175.510 0.055 0.000 1.117 59 N CA -0.244 52.772 53.050 -0.056 0.000 0.845 59 N CB 0.122 38.479 38.487 -0.218 0.000 0.980 59 N HN 0.315 nan 8.380 nan 0.000 0.486 60 Q N -0.491 119.394 119.800 0.142 0.000 2.317 60 Q HA 0.148 4.488 4.340 0.000 0.000 0.229 60 Q C 1.305 177.409 176.000 0.173 0.000 0.984 60 Q CA -0.129 55.779 55.803 0.175 0.000 0.911 60 Q CB 0.807 29.716 28.738 0.286 0.000 1.217 60 Q HN 0.199 nan 8.270 nan 0.000 0.501 61 G N 1.924 110.790 108.800 0.109 0.000 2.529 61 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 61 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 61 G C 0.823 175.751 174.900 0.046 0.000 1.177 61 G CA 1.558 46.698 45.100 0.067 0.000 0.773 61 G HN 0.774 nan 8.290 nan 0.000 0.573 62 D N -0.054 120.360 120.400 0.023 0.000 2.194 62 D HA -0.029 4.611 4.640 0.000 0.000 0.204 62 D C 2.010 178.209 176.300 -0.167 0.000 0.964 62 D CA 0.366 54.304 54.000 -0.103 0.000 0.846 62 D CB -0.787 39.917 40.800 -0.160 0.000 0.962 62 D HN 0.344 nan 8.370 nan 0.000 0.490 63 F N 1.383 121.334 119.950 0.002 0.000 2.171 63 F HA -0.076 4.451 4.527 0.001 0.000 0.300 63 F C 2.637 178.450 175.800 0.022 0.000 1.090 63 F CA 1.169 59.184 58.000 0.024 0.000 1.293 63 F CB -0.280 38.778 39.000 0.096 0.000 1.013 63 F HN -0.075 nan 8.300 nan 0.000 0.486 64 Q N -0.947 118.975 119.800 0.202 0.000 2.119 64 Q HA -0.214 4.126 4.340 0.000 0.000 0.201 64 Q C 2.577 178.602 176.000 0.042 0.000 0.972 64 Q CA 1.647 57.524 55.803 0.124 0.000 0.847 64 Q CB -1.346 27.454 28.738 0.102 0.000 0.903 64 Q HN 0.560 nan 8.270 nan 0.000 0.433 65 c N 0.990 119.574 118.600 -0.026 0.000 2.453 65 c HA 0.028 4.599 4.570 0.000 0.000 0.277 65 c C 2.911 176.826 174.090 -0.292 0.000 1.262 65 c CA 1.123 57.380 56.329 -0.120 0.000 1.718 65 c CB -0.999 41.416 42.510 -0.159 0.000 2.031 65 c HN 0.567 nan 8.230 nan 0.000 0.480 66 A N -0.713 121.887 122.820 -0.368 0.000 2.067 66 A HA 0.308 4.628 4.320 0.000 0.000 0.219 66 A C 2.019 179.638 177.584 0.058 0.000 1.158 66 A CA 1.802 53.585 52.037 -0.424 0.000 0.661 66 A CB -1.192 17.653 19.000 -0.258 0.000 0.801 66 A HN 1.801 nan 8.150 nan 0.000 0.452 67 G N -1.363 107.497 108.800 0.100 0.000 2.160 67 G HA2 -0.032 3.928 3.960 0.000 0.000 0.244 67 G HA3 -0.032 3.928 3.960 0.000 0.000 0.244 67 G C 0.274 175.332 174.900 0.263 0.000 1.022 67 G CA 0.832 46.034 45.100 0.169 0.000 0.741 67 G HN 1.938 nan 8.290 nan 0.000 0.508 68 V N -3.105 116.980 119.914 0.285 0.000 2.914 68 V HA 1.009 5.129 4.120 0.000 0.000 0.314 68 V C 0.026 176.336 176.094 0.359 0.000 1.084 68 V CA -0.358 62.132 62.300 0.317 0.000 0.963 68 V CB 2.183 34.168 31.823 0.271 0.000 1.025 68 V HN 1.862 nan 8.190 nan 0.000 0.432 69 A N 2.957 125.910 122.820 0.223 0.000 2.355 69 A HA 1.016 5.337 4.320 0.000 0.000 0.317 69 A C -0.068 177.708 177.584 0.321 0.000 1.094 69 A CA -0.264 51.850 52.037 0.128 0.000 0.764 69 A CB 1.501 20.363 19.000 -0.230 0.000 1.230 69 A HN 2.349 nan 8.150 nan 0.000 0.448 70 A N 1.454 124.429 122.820 0.260 0.000 2.342 70 A HA 0.842 5.162 4.320 0.000 0.000 0.323 70 A C 0.054 178.048 177.584 0.684 0.000 1.125 70 A CA 0.108 52.381 52.037 0.393 0.000 0.785 70 A CB 1.002 20.061 19.000 0.098 0.000 1.221 70 A HN 2.116 nan 8.150 nan 0.000 0.463 71 S N 1.907 117.991 115.700 0.640 0.000 2.632 71 S HA 0.794 5.265 4.470 0.000 0.000 0.289 71 S C -0.710 174.136 174.600 0.410 0.000 1.115 71 S CA -0.827 57.688 58.200 0.526 0.000 0.889 71 S CB 1.786 65.200 63.200 0.357 0.000 1.116 71 S HN 0.873 nan 8.310 nan 0.000 0.486 72 R N 1.754 122.391 120.500 0.228 0.000 2.388 72 R HA 0.540 4.880 4.340 0.000 0.000 0.314 72 R C -1.310 174.998 176.300 0.013 0.000 0.959 72 R CA -0.647 55.520 56.100 0.112 0.000 0.851 72 R CB 0.896 31.258 30.300 0.104 0.000 1.168 72 R HN 0.879 nan 8.270 nan 0.000 0.472 73 I N 3.416 123.980 120.570 -0.011 0.000 2.392 73 I HA 0.305 4.475 4.170 0.000 0.000 0.295 73 I C -0.654 175.426 176.117 -0.061 0.000 0.985 73 I CA -0.240 61.019 61.300 -0.068 0.000 1.221 73 I CB 1.939 39.857 38.000 -0.136 0.000 1.366 73 I HN 0.643 nan 8.210 nan 0.000 0.467 74 T N 7.433 121.948 114.554 -0.065 0.000 2.833 74 T HA 0.524 4.874 4.350 0.000 0.000 0.297 74 T C -0.620 174.052 174.700 -0.047 0.000 1.015 74 T CA -0.539 61.534 62.100 -0.046 0.000 0.963 74 T CB 0.317 69.169 68.868 -0.027 0.000 0.955 74 T HN 0.431 nan 8.240 nan 0.000 0.449 75 I N 4.797 125.346 120.570 -0.036 0.000 2.315 75 I HA 0.307 4.478 4.170 0.000 0.000 0.291 75 I C 0.836 176.940 176.117 -0.021 0.000 1.006 75 I CA -0.770 60.520 61.300 -0.017 0.000 1.265 75 I CB 1.476 39.481 38.000 0.008 0.000 1.387 75 I HN 0.615 nan 8.210 nan 0.000 0.475 76 Q N 4.585 124.378 119.800 -0.012 0.000 2.500 76 Q HA 0.273 4.613 4.340 0.000 0.000 0.215 76 Q C 0.363 176.348 176.000 -0.025 0.000 1.062 76 Q CA -0.690 55.105 55.803 -0.014 0.000 0.996 76 Q CB 0.570 29.306 28.738 -0.003 0.000 1.239 76 Q HN 0.460 nan 8.270 nan 0.000 0.578 77 R N 0.998 121.483 120.500 -0.026 0.000 2.585 77 R HA -0.131 4.209 4.340 0.000 0.000 0.275 77 R C -0.468 175.817 176.300 -0.025 0.000 1.018 77 R CA 0.477 56.550 56.100 -0.044 0.000 1.072 77 R CB 0.009 30.297 30.300 -0.020 0.000 0.953 77 R HN 0.744 nan 8.270 nan 0.000 0.419 78 N N 0.561 119.212 118.700 -0.083 0.000 2.732 78 N HA -0.183 4.557 4.740 0.000 0.000 0.250 78 N C -0.120 175.516 175.510 0.211 0.000 1.097 78 N CA 1.505 54.596 53.050 0.068 0.000 0.812 78 N CB -1.109 37.484 38.487 0.177 0.000 1.148 78 N HN 0.816 nan 8.380 nan 0.000 0.572 79 G N -0.051 108.796 108.800 0.080 0.000 2.432 79 G HA2 0.379 4.339 3.960 0.000 0.000 0.239 79 G HA3 0.379 4.339 3.960 0.000 0.000 0.239 79 G C -0.246 174.832 174.900 0.297 0.000 1.291 79 G CA -0.206 44.980 45.100 0.144 0.000 0.863 79 G HN 0.265 nan 8.290 nan 0.000 0.560 80 L N 2.163 123.576 121.223 0.316 0.000 2.349 80 L HA 0.395 4.735 4.340 0.000 0.000 0.278 80 L C -0.003 177.052 176.870 0.307 0.000 0.996 80 L CA -0.857 54.212 54.840 0.382 0.000 0.825 80 L CB 1.600 43.807 42.059 0.246 0.000 1.243 80 L HN 0.718 nan 8.230 nan 0.000 0.412 81 H N 5.815 125.021 119.070 0.227 0.000 2.723 81 H HA 0.322 4.878 4.556 0.000 0.000 0.294 81 H C -0.658 174.778 175.328 0.180 0.000 1.079 81 H CA -0.806 55.346 56.048 0.174 0.000 1.411 81 H CB 0.817 30.678 29.762 0.165 0.000 1.439 81 H HN 0.622 nan 8.280 nan 0.000 0.474 82 L N 7.465 128.746 121.223 0.097 0.000 2.439 82 L HA 0.139 4.479 4.340 0.000 0.000 0.269 82 L C -1.785 175.043 176.870 -0.070 0.000 1.179 82 L CA -1.948 52.921 54.840 0.048 0.000 0.828 82 L CB 0.674 42.794 42.059 0.101 0.000 1.106 82 L HN 0.621 nan 8.230 nan 0.000 0.467 83 P HA 0.024 nan 4.420 nan 0.000 0.266 83 P C -0.880 176.311 177.300 -0.183 0.000 1.215 83 P CA -0.010 63.047 63.100 -0.071 0.000 0.763 83 P CB 0.711 32.455 31.700 0.073 0.000 0.806 84 S N 3.194 118.629 115.700 -0.440 0.000 2.704 84 S HA 0.867 5.338 4.470 0.000 0.000 0.296 84 S C -1.029 173.454 174.600 -0.195 0.000 1.138 84 S CA -0.711 57.161 58.200 -0.546 0.000 0.875 84 S CB 1.550 64.061 63.200 -1.150 0.000 1.151 84 S HN 0.495 nan 8.310 nan 0.000 0.500 85 Y N -1.672 118.557 120.300 -0.119 0.000 2.534 85 Y HA 0.845 5.395 4.550 0.000 0.000 0.345 85 Y C -0.435 175.558 175.900 0.155 0.000 1.031 85 Y CA -0.988 57.132 58.100 0.034 0.000 1.022 85 Y CB 1.205 39.660 38.460 -0.007 0.000 1.292 85 Y HN 0.789 nan 8.280 nan 0.000 0.459 86 S N 0.701 116.633 115.700 0.386 0.000 2.664 86 S HA 0.322 4.792 4.470 0.000 0.000 0.304 86 S C 0.430 175.237 174.600 0.345 0.000 1.099 86 S CA -0.524 57.898 58.200 0.369 0.000 1.003 86 S CB 0.710 64.177 63.200 0.444 0.000 1.092 86 S HN 0.903 nan 8.310 nan 0.000 0.525 87 N N 1.541 120.411 118.700 0.283 0.000 2.467 87 N HA 0.131 4.871 4.740 0.000 0.000 0.184 87 N C 0.121 175.726 175.510 0.159 0.000 1.106 87 N CA 0.130 53.296 53.050 0.193 0.000 0.892 87 N CB -0.247 38.343 38.487 0.172 0.000 0.969 87 N HN 0.482 nan 8.380 nan 0.000 0.454 88 A N 1.105 124.047 122.820 0.203 0.000 2.337 88 A HA 0.679 4.999 4.320 0.000 0.000 0.329 88 A C -2.731 175.026 177.584 0.287 0.000 1.146 88 A CA -1.680 50.491 52.037 0.223 0.000 0.800 88 A CB 1.128 20.262 19.000 0.223 0.000 1.220 88 A HN -0.012 nan 8.150 nan 0.000 0.472 89 P HA 0.299 nan 4.420 nan 0.000 0.274 89 P C -0.915 176.510 177.300 0.209 0.000 1.231 89 P CA -0.066 63.148 63.100 0.190 0.000 0.790 89 P CB 0.651 32.437 31.700 0.142 0.000 0.951 90 Q N 1.197 121.057 119.800 0.099 0.000 2.421 90 Q HA 0.604 4.944 4.340 0.000 0.000 0.280 90 Q C -1.604 174.425 176.000 0.049 0.000 1.085 90 Q CA -0.987 54.799 55.803 -0.028 0.000 0.807 90 Q CB 1.444 29.917 28.738 -0.441 0.000 1.405 90 Q HN 0.263 nan 8.270 nan 0.000 0.419 91 L N 2.919 124.234 121.223 0.154 0.000 2.296 91 L HA 0.548 4.888 4.340 0.000 0.000 0.286 91 L C -0.603 176.273 176.870 0.010 0.000 1.023 91 L CA -0.882 54.072 54.840 0.189 0.000 0.812 91 L CB 1.290 43.660 42.059 0.518 0.000 1.223 91 L HN 0.608 nan 8.230 nan 0.000 0.421 92 I N 3.317 123.843 120.570 -0.074 0.000 2.354 92 I HA 0.208 4.378 4.170 0.000 0.000 0.292 92 I C -0.867 175.140 176.117 -0.183 0.000 0.989 92 I CA -0.646 60.561 61.300 -0.155 0.000 1.188 92 I CB 1.326 39.211 38.000 -0.191 0.000 1.342 92 I HN 0.415 nan 8.210 nan 0.000 0.457 93 Y N 7.668 127.670 120.300 -0.498 0.000 2.385 93 Y HA 0.418 4.968 4.550 0.001 0.000 0.341 93 Y C -0.009 175.675 175.900 -0.360 0.000 0.965 93 Y CA -1.108 56.605 58.100 -0.645 0.000 1.180 93 Y CB 0.660 38.239 38.460 -1.469 0.000 1.139 93 Y HN 0.324 nan 8.280 nan 0.000 0.502 94 I N 8.697 128.800 120.570 -0.778 0.000 2.471 94 I HA -0.044 4.126 4.170 0.000 0.000 0.294 94 I C 1.325 176.964 176.117 -0.797 0.000 1.123 94 I CA 0.229 61.174 61.300 -0.591 0.000 1.336 94 I CB 0.336 38.110 38.000 -0.378 0.000 1.430 94 I HN 0.681 nan 8.210 nan 0.000 0.533 95 V N 6.051 125.664 119.914 -0.502 0.000 2.591 95 V HA -0.019 4.101 4.120 0.000 0.000 0.249 95 V C 0.724 176.731 176.094 -0.145 0.000 1.053 95 V CA 1.330 63.467 62.300 -0.272 0.000 1.068 95 V CB 0.113 31.975 31.823 0.065 0.000 0.689 95 V HN 0.919 nan 8.190 nan 0.000 0.462 96 Q N -1.070 118.651 119.800 -0.132 0.000 2.426 96 Q HA 0.524 4.864 4.340 0.000 0.000 0.278 96 Q C -0.395 175.560 176.000 -0.074 0.000 1.007 96 Q CA 0.083 55.842 55.803 -0.073 0.000 0.850 96 Q CB 1.758 30.483 28.738 -0.021 0.000 1.427 96 Q HN 1.000 nan 8.270 nan 0.000 0.391 97 G N 2.079 110.845 108.800 -0.056 0.000 2.610 97 G HA2 -0.089 3.871 3.960 0.000 0.000 0.304 97 G HA3 -0.089 3.871 3.960 0.000 0.000 0.304 97 G C -1.417 173.452 174.900 -0.052 0.000 1.309 97 G CA -0.239 44.832 45.100 -0.047 0.000 0.906 97 G HN 0.992 nan 8.290 nan 0.000 0.521 98 R N -0.587 119.888 120.500 -0.043 0.000 2.707 98 R HA 0.855 5.196 4.340 0.000 0.000 0.272 98 R C 0.105 176.390 176.300 -0.026 0.000 1.011 98 R CA -0.260 55.822 56.100 -0.031 0.000 0.893 98 R CB 1.647 31.939 30.300 -0.014 0.000 1.233 98 R HN 2.367 nan 8.270 nan 0.000 0.464 99 G N 0.290 109.091 108.800 0.001 0.000 2.561 99 G HA2 0.485 4.445 3.960 0.000 0.000 0.310 99 G HA3 0.485 4.445 3.960 0.000 0.000 0.310 99 G C -1.879 173.070 174.900 0.082 0.000 1.292 99 G CA -0.092 45.024 45.100 0.027 0.000 0.811 99 G HN 0.701 nan 8.290 nan 0.000 0.482 100 V N -0.585 119.401 119.914 0.120 0.000 2.876 100 V HA 0.908 5.028 4.120 0.000 0.000 0.312 100 V C -1.529 174.490 176.094 -0.125 0.000 1.085 100 V CA -0.898 61.451 62.300 0.082 0.000 0.945 100 V CB 1.748 33.745 31.823 0.291 0.000 1.017 100 V HN 1.048 nan 8.190 nan 0.000 0.428 101 L N 5.069 126.119 121.223 -0.290 0.000 2.409 101 L HA 0.936 5.277 4.340 0.000 0.000 0.272 101 L C 0.031 176.454 176.870 -0.745 0.000 0.980 101 L CA -0.067 54.490 54.840 -0.473 0.000 0.826 101 L CB 1.908 43.818 42.059 -0.248 0.000 1.268 101 L HN 0.894 nan 8.230 nan 0.000 0.407 102 G N 3.860 111.832 108.800 -1.380 0.000 2.522 102 G HA2 0.663 4.623 3.960 0.000 0.000 0.318 102 G HA3 0.663 4.623 3.960 0.000 0.000 0.318 102 G C -0.782 173.738 174.900 -0.633 0.000 1.192 102 G CA -0.167 44.264 45.100 -1.115 0.000 0.988 102 G HN 0.809 nan 8.290 nan 0.000 0.480 103 A N 2.079 124.680 122.820 -0.366 0.000 2.306 103 A HA 0.739 5.059 4.320 0.000 0.000 0.314 103 A C -0.016 177.283 177.584 -0.475 0.000 1.164 103 A CA -0.659 51.170 52.037 -0.347 0.000 0.822 103 A CB 1.673 20.441 19.000 -0.387 0.000 1.130 103 A HN 1.626 nan 8.150 nan 0.000 0.496 104 V N 2.609 122.243 119.914 -0.466 0.000 2.435 104 V HA 0.770 4.890 4.120 0.000 0.000 0.290 104 V C -1.318 174.404 176.094 -0.620 0.000 1.030 104 V CA -0.684 61.371 62.300 -0.408 0.000 0.881 104 V CB 0.698 32.467 31.823 -0.090 0.000 0.983 104 V HN 0.626 nan 8.190 nan 0.000 0.445 105 F N 5.289 125.239 119.950 -0.001 0.000 2.375 105 F HA 0.485 5.012 4.527 0.000 0.000 0.361 105 F C 0.963 176.752 175.800 -0.019 0.000 1.117 105 F CA -0.565 57.425 58.000 -0.016 0.000 1.037 105 F CB 1.821 40.809 39.000 -0.020 0.000 1.192 105 F HN 0.720 nan 8.300 nan 0.000 0.452 106 S N 1.736 117.503 115.700 0.112 0.000 2.537 106 S HA 0.421 4.891 4.470 0.000 0.000 0.286 106 S C 1.135 175.763 174.600 0.046 0.000 1.299 106 S CA 0.046 58.273 58.200 0.046 0.000 1.067 106 S CB 1.010 64.211 63.200 0.002 0.000 0.864 106 S HN 1.317 nan 8.310 nan 0.000 0.494 107 G N 1.402 110.222 108.800 0.033 0.000 2.234 107 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 107 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 107 G C 0.316 175.238 174.900 0.036 0.000 0.987 107 G CA -0.016 45.097 45.100 0.021 0.000 0.625 107 G HN 1.017 nan 8.290 nan 0.000 0.532 108 c N 2.880 121.522 118.600 0.069 0.000 2.585 108 c HA 0.520 5.090 4.570 0.000 0.000 0.406 108 c C -1.031 173.097 174.090 0.063 0.000 1.312 108 c CA -1.109 55.264 56.329 0.074 0.000 1.924 108 c CB 0.674 43.258 42.510 0.124 0.000 2.578 108 c HN 0.410 nan 8.230 nan 0.000 0.580 109 P HA 0.103 nan 4.420 nan 0.000 0.267 109 P C -0.576 176.754 177.300 0.050 0.000 1.201 109 P CA 0.223 63.352 63.100 0.048 0.000 0.775 109 P CB 0.427 32.154 31.700 0.044 0.000 0.854 110 E N 0.492 120.725 120.200 0.055 0.000 2.217 110 E HA 0.144 4.495 4.350 0.000 0.000 0.279 110 E C 0.837 177.475 176.600 0.064 0.000 1.068 110 E CA 0.372 56.805 56.400 0.055 0.000 0.882 110 E CB -0.091 29.660 29.700 0.085 0.000 1.039 110 E HN 0.428 nan 8.360 nan 0.000 0.418 111 T N -0.431 114.158 114.554 0.058 0.000 2.959 111 T HA 0.175 4.526 4.350 0.000 0.000 0.254 111 T C 0.261 175.136 174.700 0.292 0.000 1.003 111 T CA -0.285 61.894 62.100 0.132 0.000 0.950 111 T CB 0.122 69.060 68.868 0.117 0.000 1.090 111 T HN 0.137 nan 8.240 nan 0.000 0.503 112 F N 4.502 124.383 119.950 -0.115 0.000 2.462 112 F HA 0.420 4.947 4.527 0.000 0.000 0.354 112 F C 0.517 176.272 175.800 -0.075 0.000 1.192 112 F CA -2.063 55.845 58.000 -0.152 0.000 1.173 112 F CB -0.186 38.580 39.000 -0.389 0.000 1.402 112 F HN 0.341 nan 8.300 nan 0.000 0.595 113 E N 1.835 122.120 120.200 0.142 0.000 2.224 113 E HA 0.337 4.687 4.350 0.000 0.000 0.265 113 E C -0.699 175.955 176.600 0.089 0.000 0.878 113 E CA -0.951 55.529 56.400 0.132 0.000 0.759 113 E CB 1.746 31.509 29.700 0.105 0.000 1.164 113 E HN 0.340 nan 8.360 nan 0.000 0.414 114 E N 1.545 121.807 120.200 0.104 0.000 2.696 114 E HA -0.046 4.305 4.350 0.000 0.000 0.270 114 E C -0.529 176.098 176.600 0.044 0.000 0.958 114 E CA 0.801 57.239 56.400 0.064 0.000 0.964 114 E CB 0.550 30.290 29.700 0.066 0.000 0.948 114 E HN 0.472 nan 8.360 nan 0.000 0.472 115 S N 2.210 117.925 115.700 0.026 0.000 2.652 115 S HA 0.181 4.652 4.470 0.000 0.000 0.270 115 S C -0.287 174.325 174.600 0.021 0.000 1.243 115 S CA -0.982 57.230 58.200 0.020 0.000 0.999 115 S CB 1.216 64.421 63.200 0.009 0.000 0.973 115 S HN 0.420 nan 8.310 nan 0.000 0.544 116 Q N 0.438 120.249 119.800 0.019 0.000 2.169 116 Q HA 0.783 5.124 4.340 0.000 0.000 0.234 116 Q C -0.378 175.629 176.000 0.012 0.000 0.980 116 Q CA -0.838 54.976 55.803 0.017 0.000 0.941 116 Q CB 0.374 29.123 28.738 0.018 0.000 1.199 116 Q HN 0.521 nan 8.270 nan 0.000 0.496 186 Q N 2.453 122.264 119.800 0.018 0.000 2.620 186 Q HA 0.328 4.668 4.340 0.000 0.000 0.333 186 Q C -0.267 175.747 176.000 0.023 0.000 1.017 186 Q CA -0.012 55.802 55.803 0.018 0.000 0.962 186 Q CB -0.032 28.712 28.738 0.011 0.000 1.297 186 Q HN 0.305 nan 8.270 nan 0.000 0.419 187 L N -0.193 121.050 121.223 0.033 0.000 2.344 187 L HA 0.448 4.788 4.340 0.000 0.000 0.272 187 L C 0.202 177.111 176.870 0.065 0.000 1.035 187 L CA -1.276 53.592 54.840 0.045 0.000 0.807 187 L CB 0.953 43.041 42.059 0.048 0.000 1.237 187 L HN 0.169 nan 8.230 nan 0.000 0.442 188 D N 1.582 122.032 120.400 0.082 0.000 2.372 188 D HA 0.322 4.963 4.640 0.000 0.000 0.243 188 D C -0.523 175.896 176.300 0.199 0.000 1.121 188 D CA 0.292 54.367 54.000 0.125 0.000 0.898 188 D CB 0.715 41.592 40.800 0.127 0.000 1.202 188 D HN 0.332 nan 8.370 nan 0.000 0.428 189 R N 1.055 121.719 120.500 0.274 0.000 2.604 189 R HA 0.381 4.721 4.340 0.000 0.000 0.261 189 R C -0.925 175.623 176.300 0.413 0.000 1.080 189 R CA -0.675 55.597 56.100 0.286 0.000 0.917 189 R CB 1.751 32.150 30.300 0.164 0.000 1.252 189 R HN 0.869 nan 8.270 nan 0.000 0.456 190 H N -0.931 118.235 119.070 0.160 0.000 2.916 190 H HA 0.287 4.844 4.556 0.000 0.000 0.260 190 H C -1.408 173.980 175.328 0.101 0.000 1.502 190 H CA -1.054 55.074 56.048 0.133 0.000 1.171 190 H CB 1.154 31.006 29.762 0.151 0.000 1.885 190 H HN 0.284 nan 8.280 nan 0.000 0.641 191 Q N 0.862 120.662 119.800 0.001 0.000 2.235 191 Q HA 0.207 4.547 4.340 0.000 0.000 0.256 191 Q C -0.742 174.999 176.000 -0.431 0.000 0.951 191 Q CA -1.188 54.528 55.803 -0.145 0.000 0.890 191 Q CB 2.123 30.850 28.738 -0.019 0.000 1.279 191 Q HN 0.487 nan 8.270 nan 0.000 0.444 192 K N 1.434 121.376 120.400 -0.764 0.000 2.454 192 K HA -0.173 4.147 4.320 0.000 0.000 0.261 192 K C -0.869 175.368 176.600 -0.605 0.000 1.053 192 K CA 0.720 56.280 56.287 -1.213 0.000 1.159 192 K CB 0.224 32.338 32.500 -0.644 0.000 0.786 192 K HN 0.453 nan 8.250 nan 0.000 0.485 193 T N 4.704 118.971 114.554 -0.478 0.000 2.902 193 T HA 0.416 4.766 4.350 0.000 0.000 0.283 193 T C -0.562 174.147 174.700 0.015 0.000 1.009 193 T CA -0.656 61.405 62.100 -0.064 0.000 1.051 193 T CB 0.814 69.846 68.868 0.274 0.000 0.999 193 T HN 0.549 nan 8.240 nan 0.000 0.474 194 R N 1.510 121.982 120.500 -0.048 0.000 2.599 194 R HA 0.551 4.892 4.340 0.000 0.000 0.295 194 R C -0.677 175.637 176.300 0.024 0.000 0.963 194 R CA -1.000 55.102 56.100 0.003 0.000 0.883 194 R CB 1.664 31.936 30.300 -0.046 0.000 1.171 194 R HN 0.328 nan 8.270 nan 0.000 0.450 195 R N 2.373 122.913 120.500 0.067 0.000 2.438 195 R HA 0.326 4.666 4.340 0.000 0.000 0.287 195 R C -0.362 175.946 176.300 0.013 0.000 1.077 195 R CA 0.004 56.141 56.100 0.062 0.000 1.034 195 R CB 0.347 30.693 30.300 0.076 0.000 0.993 195 R HN 0.579 nan 8.270 nan 0.000 0.459 196 I N 0.614 121.183 120.570 -0.002 0.000 2.689 196 I HA 0.715 4.885 4.170 0.000 0.000 0.299 196 I C -0.563 175.530 176.117 -0.039 0.000 1.059 196 I CA -1.112 60.166 61.300 -0.037 0.000 1.055 196 I CB 2.281 40.242 38.000 -0.065 0.000 1.243 196 I HN 0.618 nan 8.210 nan 0.000 0.425 197 R N 2.141 122.603 120.500 -0.064 0.000 2.716 197 R HA 0.383 4.723 4.340 0.000 0.000 0.271 197 R C -1.146 175.088 176.300 -0.111 0.000 1.028 197 R CA -0.872 55.189 56.100 -0.066 0.000 0.883 197 R CB 1.256 31.536 30.300 -0.033 0.000 1.250 197 R HN 0.819 nan 8.270 nan 0.000 0.465 198 E N 0.339 120.471 120.200 -0.113 0.000 2.760 198 E HA -0.010 4.340 4.350 0.000 0.000 0.268 198 E C 0.783 177.293 176.600 -0.151 0.000 0.935 198 E CA 2.236 58.540 56.400 -0.160 0.000 0.960 198 E CB 0.036 29.682 29.700 -0.090 0.000 0.931 198 E HN 0.835 nan 8.360 nan 0.000 0.483 199 G N 3.658 112.295 108.800 -0.272 0.000 2.212 199 G HA2 -0.265 3.695 3.960 0.000 0.000 0.266 199 G HA3 -0.265 3.695 3.960 0.000 0.000 0.266 199 G C -0.136 174.765 174.900 0.002 0.000 0.978 199 G CA 0.289 45.354 45.100 -0.059 0.000 0.632 199 G HN 0.678 nan 8.290 nan 0.000 0.537 200 D N 0.125 120.451 120.400 -0.123 0.000 2.382 200 D HA 0.468 5.108 4.640 0.000 0.000 0.245 200 D C 0.376 176.657 176.300 -0.032 0.000 1.120 200 D CA 0.170 54.137 54.000 -0.054 0.000 0.890 200 D CB 1.722 42.473 40.800 -0.082 0.000 1.201 200 D HN 0.140 nan 8.370 nan 0.000 0.433 201 V N 2.800 122.751 119.914 0.062 0.000 2.409 201 V HA 0.279 4.399 4.120 0.000 0.000 0.291 201 V C -0.031 176.077 176.094 0.025 0.000 1.020 201 V CA -0.784 61.570 62.300 0.089 0.000 0.848 201 V CB 1.973 33.929 31.823 0.221 0.000 0.990 201 V HN 0.258 nan 8.190 nan 0.000 0.430 202 V N 5.248 125.144 119.914 -0.030 0.000 2.459 202 V HA 0.882 5.002 4.120 0.000 0.000 0.295 202 V C 0.289 176.357 176.094 -0.043 0.000 1.029 202 V CA -0.316 61.949 62.300 -0.059 0.000 0.874 202 V CB 1.748 33.493 31.823 -0.130 0.000 0.985 202 V HN 1.029 nan 8.190 nan 0.000 0.438 203 A N 8.081 130.893 122.820 -0.013 0.000 2.260 203 A HA 0.755 5.075 4.320 0.000 0.000 0.308 203 A C -0.606 176.974 177.584 -0.007 0.000 1.254 203 A CA -0.511 51.536 52.037 0.016 0.000 0.874 203 A CB 0.278 19.310 19.000 0.052 0.000 1.153 203 A HN 0.680 nan 8.150 nan 0.000 0.527 204 I N 4.544 125.098 120.570 -0.026 0.000 2.390 204 I HA 0.290 4.461 4.170 0.000 0.000 0.283 204 I C -2.516 173.645 176.117 0.074 0.000 1.016 204 I CA -2.479 58.812 61.300 -0.014 0.000 1.151 204 I CB 1.078 39.007 38.000 -0.117 0.000 1.293 204 I HN 0.326 nan 8.210 nan 0.000 0.458 205 P HA 0.068 nan 4.420 nan 0.000 0.267 205 P C 0.048 177.425 177.300 0.127 0.000 1.200 205 P CA -0.198 62.981 63.100 0.132 0.000 0.772 205 P CB 0.604 32.454 31.700 0.250 0.000 0.855 206 A N 2.948 125.828 122.820 0.101 0.000 2.598 206 A HA 0.320 4.640 4.320 0.000 0.000 0.239 206 A C 1.594 179.246 177.584 0.112 0.000 1.032 206 A CA 0.873 52.993 52.037 0.139 0.000 0.760 206 A CB -1.545 17.535 19.000 0.133 0.000 0.946 206 A HN 0.946 nan 8.150 nan 0.000 0.512 207 G N 0.796 109.671 108.800 0.124 0.000 2.155 207 G HA2 -0.133 3.827 3.960 0.000 0.000 0.257 207 G HA3 -0.133 3.827 3.960 0.000 0.000 0.257 207 G C 0.130 174.955 174.900 -0.126 0.000 0.983 207 G CA 0.300 45.366 45.100 -0.056 0.000 0.676 207 G HN 1.529 nan 8.290 nan 0.000 0.528 208 V N 0.741 120.679 119.914 0.040 0.000 2.398 208 V HA 0.759 4.879 4.120 0.000 0.000 0.286 208 V C 0.765 176.915 176.094 0.093 0.000 1.026 208 V CA -0.360 61.940 62.300 0.000 0.000 0.868 208 V CB 1.541 33.372 31.823 0.014 0.000 0.982 208 V HN 0.994 nan 8.190 nan 0.000 0.443 209 A N 5.601 128.440 122.820 0.030 0.000 2.363 209 A HA 0.751 5.071 4.320 0.000 0.000 0.270 209 A C -0.770 176.885 177.584 0.117 0.000 1.121 209 A CA -0.202 51.911 52.037 0.126 0.000 0.800 209 A CB 0.206 19.274 19.000 0.113 0.000 1.052 209 A HN 1.156 nan 8.150 nan 0.000 0.493 210 Y N 0.715 121.007 120.300 -0.013 0.000 2.534 210 Y HA 0.754 5.305 4.550 0.000 0.000 0.345 210 Y C -0.974 174.937 175.900 0.018 0.000 1.031 210 Y CA -1.785 56.268 58.100 -0.078 0.000 1.022 210 Y CB 1.089 39.466 38.460 -0.139 0.000 1.292 210 Y HN 0.801 nan 8.280 nan 0.000 0.459 211 W N 2.359 123.631 121.300 -0.047 0.000 2.706 211 W HA 0.820 5.481 4.660 0.001 0.000 0.346 211 W C -1.545 175.064 176.519 0.150 0.000 1.071 211 W CA -1.147 56.142 57.345 -0.094 0.000 1.206 211 W CB 1.458 30.868 29.460 -0.084 0.000 1.413 211 W HN 0.883 nan 8.180 nan 0.000 0.542 212 S N 1.460 117.380 115.700 0.367 0.000 2.600 212 S HA 0.705 5.176 4.470 0.000 0.000 0.300 212 S C -1.845 173.084 174.600 0.548 0.000 1.087 212 S CA -0.657 57.730 58.200 0.312 0.000 0.965 212 S CB 2.659 66.023 63.200 0.274 0.000 1.089 212 S HN 0.532 nan 8.310 nan 0.000 0.496 213 Y N 1.672 122.149 120.300 0.295 0.000 2.386 213 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 213 Y C -0.967 175.051 175.900 0.196 0.000 1.002 213 Y CA -1.231 57.046 58.100 0.296 0.000 1.068 213 Y CB 1.584 40.296 38.460 0.419 0.000 1.203 213 Y HN 0.850 nan 8.280 nan 0.000 0.443 214 N N 4.662 123.110 118.700 -0.420 0.000 2.439 214 N HA 0.103 4.843 4.740 0.000 0.000 0.243 214 N C -0.668 174.415 175.510 -0.711 0.000 1.088 214 N CA -0.177 52.627 53.050 -0.410 0.000 0.940 214 N CB 0.393 38.757 38.487 -0.206 0.000 1.180 214 N HN 0.703 nan 8.380 nan 0.000 0.505 215 D N 1.633 121.757 120.400 -0.459 0.000 2.738 215 D HA 0.248 4.888 4.640 0.000 0.000 0.246 215 D C 0.516 176.770 176.300 -0.077 0.000 1.270 215 D CA -0.620 53.227 54.000 -0.255 0.000 0.833 215 D CB -0.139 40.702 40.800 0.068 0.000 1.040 215 D HN 0.436 nan 8.370 nan 0.000 0.487 216 G N -0.327 108.417 108.800 -0.093 0.000 3.175 216 G HA2 0.298 4.258 3.960 0.000 0.000 0.255 216 G HA3 0.298 4.258 3.960 0.000 0.000 0.255 216 G C 0.284 175.163 174.900 -0.035 0.000 1.352 216 G CA -0.555 44.520 45.100 -0.041 0.000 1.037 216 G HN -0.009 nan 8.290 nan 0.000 0.556 217 D N -0.111 120.278 120.400 -0.020 0.000 2.113 217 D HA -0.046 4.594 4.640 0.000 0.000 0.206 217 D C 1.238 177.528 176.300 -0.016 0.000 0.979 217 D CA 0.945 54.938 54.000 -0.012 0.000 0.862 217 D CB -0.354 40.443 40.800 -0.004 0.000 1.013 217 D HN 0.621 nan 8.370 nan 0.000 0.455 218 Q N 1.142 120.932 119.800 -0.016 0.000 2.249 218 Q HA 0.313 4.653 4.340 0.000 0.000 0.226 218 Q C -0.426 175.560 176.000 -0.024 0.000 0.983 218 Q CA -0.624 55.170 55.803 -0.014 0.000 0.930 218 Q CB 0.699 29.432 28.738 -0.009 0.000 1.193 218 Q HN 0.012 nan 8.270 nan 0.000 0.508 219 E N 0.510 120.699 120.200 -0.019 0.000 2.529 219 E HA -0.019 4.332 4.350 0.000 0.000 0.259 219 E C -0.782 175.800 176.600 -0.031 0.000 0.966 219 E CA -0.204 56.182 56.400 -0.023 0.000 0.937 219 E CB 0.346 30.037 29.700 -0.014 0.000 0.923 219 E HN 0.273 nan 8.360 nan 0.000 0.468 220 L N 4.792 125.991 121.223 -0.040 0.000 2.319 220 L HA 0.191 4.532 4.340 0.000 0.000 0.280 220 L C -1.025 175.819 176.870 -0.045 0.000 1.099 220 L CA -0.104 54.708 54.840 -0.047 0.000 0.828 220 L CB 1.061 43.092 42.059 -0.047 0.000 1.150 220 L HN 0.252 nan 8.230 nan 0.000 0.442 221 V N 5.424 125.304 119.914 -0.057 0.000 2.483 221 V HA 0.858 4.978 4.120 0.000 0.000 0.297 221 V C -0.103 175.933 176.094 -0.096 0.000 1.027 221 V CA -0.338 61.931 62.300 -0.052 0.000 0.855 221 V CB 1.169 32.984 31.823 -0.014 0.000 0.995 221 V HN 1.016 nan 8.190 nan 0.000 0.424 222 A N 4.286 127.050 122.820 -0.092 0.000 2.386 222 A HA 0.936 5.257 4.320 0.000 0.000 0.311 222 A C -0.624 176.887 177.584 -0.121 0.000 1.068 222 A CA -0.681 51.273 52.037 -0.139 0.000 0.743 222 A CB 2.006 20.940 19.000 -0.110 0.000 1.258 222 A HN 1.202 nan 8.150 nan 0.000 0.429 223 V N 0.643 120.444 119.914 -0.188 0.000 2.481 223 V HA 0.508 4.628 4.120 0.000 0.000 0.286 223 V C -0.242 175.775 176.094 -0.128 0.000 1.042 223 V CA -0.952 61.245 62.300 -0.172 0.000 0.928 223 V CB 1.313 32.908 31.823 -0.379 0.000 0.986 223 V HN 0.751 nan 8.190 nan 0.000 0.462 224 N N 4.720 123.392 118.700 -0.047 0.000 2.417 224 N HA 0.483 5.224 4.740 0.000 0.000 0.274 224 N C -1.441 173.926 175.510 -0.239 0.000 0.987 224 N CA -0.574 52.374 53.050 -0.170 0.000 0.912 224 N CB 2.144 40.569 38.487 -0.103 0.000 1.177 224 N HN 0.490 nan 8.380 nan 0.000 0.490 225 L N 3.460 124.432 121.223 -0.419 0.000 2.313 225 L HA 0.536 4.876 4.340 0.000 0.000 0.283 225 L C -0.576 175.920 176.870 -0.623 0.000 1.013 225 L CA -0.461 54.045 54.840 -0.556 0.000 0.816 225 L CB 0.542 41.916 42.059 -1.142 0.000 1.236 225 L HN 0.365 nan 8.230 nan 0.000 0.419 226 F N 1.414 121.272 119.950 -0.153 0.000 2.436 226 F HA 0.314 4.842 4.527 0.000 0.000 0.340 226 F C 0.901 176.759 175.800 0.097 0.000 1.113 226 F CA -0.618 57.388 58.000 0.011 0.000 1.022 226 F CB 0.790 39.791 39.000 0.001 0.000 1.128 226 F HN 0.406 nan 8.300 nan 0.000 0.466 227 H N 3.513 122.762 119.070 0.297 0.000 3.008 227 H HA 0.244 4.800 4.556 0.000 0.000 0.268 227 H C 0.590 176.032 175.328 0.189 0.000 1.323 227 H CA -0.391 55.842 56.048 0.308 0.000 1.401 227 H CB 0.849 30.835 29.762 0.374 0.000 1.556 227 H HN 0.613 nan 8.280 nan 0.000 0.502 228 V N 3.132 123.090 119.914 0.073 0.000 2.427 228 V HA -0.213 3.907 4.120 0.000 0.000 0.248 228 V C 1.975 177.960 176.094 -0.183 0.000 1.051 228 V CA 1.679 63.933 62.300 -0.077 0.000 1.048 228 V CB -0.255 31.494 31.823 -0.124 0.000 0.666 228 V HN 0.636 nan 8.190 nan 0.000 0.456 229 S N -0.199 115.321 115.700 -0.299 0.000 2.660 229 S HA 0.002 4.472 4.470 0.000 0.000 0.228 229 S C 1.078 175.386 174.600 -0.488 0.000 0.966 229 S CA 0.266 58.270 58.200 -0.326 0.000 0.940 229 S CB -0.308 62.784 63.200 -0.180 0.000 0.773 229 S HN 0.531 nan 8.310 nan 0.000 0.535 230 S N 1.566 116.894 115.700 -0.619 0.000 2.563 230 S HA -0.016 4.454 4.470 0.000 0.000 0.284 230 S C 0.845 175.348 174.600 -0.162 0.000 1.331 230 S CA -0.438 57.596 58.200 -0.277 0.000 1.047 230 S CB 0.329 63.539 63.200 0.016 0.000 0.859 230 S HN 0.238 nan 8.310 nan 0.000 0.514 231 D N 1.800 122.081 120.400 -0.198 0.000 2.350 231 D HA -0.061 4.579 4.640 0.000 0.000 0.216 231 D C 1.263 177.390 176.300 -0.288 0.000 0.968 231 D CA 0.866 54.718 54.000 -0.246 0.000 0.894 231 D CB -0.092 40.522 40.800 -0.310 0.000 0.909 231 D HN 0.631 nan 8.370 nan 0.000 0.520 232 H N -0.271 118.754 119.070 -0.075 0.000 2.529 232 H HA 0.002 4.559 4.556 0.000 0.000 0.277 232 H C 0.718 176.033 175.328 -0.020 0.000 0.999 232 H CA 0.353 56.366 56.048 -0.058 0.000 1.256 232 H CB 0.074 29.781 29.762 -0.091 0.000 1.402 232 H HN 0.028 nan 8.280 nan 0.000 0.566 233 N N 1.750 120.480 118.700 0.050 0.000 2.469 233 N HA -0.012 4.728 4.740 0.000 0.000 0.239 233 N C 0.311 175.819 175.510 -0.003 0.000 1.053 233 N CA 0.009 53.075 53.050 0.027 0.000 0.937 233 N CB 0.547 39.032 38.487 -0.004 0.000 1.163 233 N HN 0.154 nan 8.380 nan 0.000 0.509 234 Q N 2.564 122.371 119.800 0.011 0.000 2.246 234 Q HA 0.199 4.540 4.340 0.000 0.000 0.202 234 Q C 0.513 176.517 176.000 0.008 0.000 0.883 234 Q CA 0.110 55.914 55.803 0.002 0.000 0.952 234 Q CB 0.627 29.368 28.738 0.005 0.000 1.078 234 Q HN 0.612 nan 8.270 nan 0.000 0.493 235 L N -0.028 121.203 121.223 0.014 0.000 2.543 235 L HA 0.197 4.537 4.340 0.000 0.000 0.181 235 L C 0.341 177.208 176.870 -0.004 0.000 1.437 235 L CA -0.089 54.763 54.840 0.019 0.000 3.059 235 L CB -0.023 42.064 42.059 0.047 0.000 2.916 235 L HN 0.163 nan 8.230 nan 0.000 1.037 236 D N -3.113 117.274 120.400 -0.022 0.000 2.781 236 D HA 0.120 4.760 4.640 0.000 0.000 0.295 236 D C -0.448 175.809 176.300 -0.072 0.000 1.143 236 D CA -0.659 53.320 54.000 -0.035 0.000 1.076 236 D CB 0.241 41.029 40.800 -0.022 0.000 1.444 236 D HN 0.005 nan 8.370 nan 0.000 0.567 237 Q N -0.385 119.375 119.800 -0.067 0.000 2.362 237 Q HA 0.152 4.492 4.340 0.000 0.000 0.210 237 Q C -0.735 175.140 176.000 -0.208 0.000 0.924 237 Q CA 0.381 56.123 55.803 -0.100 0.000 0.982 237 Q CB -1.566 27.150 28.738 -0.037 0.000 1.028 237 Q HN 0.342 nan 8.270 nan 0.000 0.482 238 N N 1.620 120.154 118.700 -0.278 0.000 2.354 238 N HA 0.277 5.017 4.740 0.000 0.000 0.287 238 N C -2.746 172.396 175.510 -0.612 0.000 1.016 238 N CA -1.613 51.119 53.050 -0.529 0.000 0.871 238 N CB 1.780 40.092 38.487 -0.292 0.000 1.299 238 N HN -0.067 nan 8.380 nan 0.000 0.482 239 P HA 0.110 nan 4.420 nan 0.000 0.271 239 P C -0.898 175.976 177.300 -0.710 0.000 1.226 239 P CA 0.101 62.580 63.100 -1.035 0.000 0.765 239 P CB 0.820 31.348 31.700 -1.953 0.000 0.835 240 R N 2.172 122.478 120.500 -0.324 0.000 2.711 240 R HA 0.586 4.926 4.340 0.000 0.000 0.284 240 R C -0.235 176.037 176.300 -0.047 0.000 0.968 240 R CA -1.001 55.002 56.100 -0.161 0.000 0.924 240 R CB 1.496 31.705 30.300 -0.153 0.000 1.162 240 R HN 0.209 nan 8.270 nan 0.000 0.465 241 K N 2.006 122.348 120.400 -0.098 0.000 2.323 241 K HA 0.363 4.683 4.320 0.000 0.000 0.259 241 K C -1.575 174.792 176.600 -0.388 0.000 0.947 241 K CA -0.477 55.727 56.287 -0.138 0.000 0.819 241 K CB 0.782 33.253 32.500 -0.049 0.000 1.109 241 K HN 0.327 nan 8.250 nan 0.000 0.429 242 F N 4.529 124.143 119.950 -0.560 0.000 2.293 242 F HA 0.307 4.834 4.527 0.000 0.000 0.370 242 F C -0.344 175.015 175.800 -0.735 0.000 1.090 242 F CA -0.660 56.926 58.000 -0.690 0.000 1.133 242 F CB 0.430 38.657 39.000 -1.288 0.000 1.360 242 F HN 0.408 nan 8.300 nan 0.000 0.489 243 Y N 3.357 123.532 120.300 -0.207 0.000 2.465 243 Y HA 0.134 4.684 4.550 0.000 0.000 0.331 243 Y C 1.094 176.945 175.900 -0.081 0.000 1.102 243 Y CA -0.013 58.003 58.100 -0.139 0.000 1.358 243 Y CB 0.719 39.117 38.460 -0.104 0.000 1.213 243 Y HN 0.511 nan 8.280 nan 0.000 0.525 244 L N 3.432 124.708 121.223 0.089 0.000 2.591 244 L HA 0.309 4.650 4.340 0.000 0.000 0.228 244 L C 0.562 177.590 176.870 0.263 0.000 1.133 244 L CA 0.220 55.138 54.840 0.130 0.000 0.880 244 L CB -0.276 41.859 42.059 0.127 0.000 1.033 244 L HN 0.697 nan 8.230 nan 0.000 0.450 245 A N -1.455 121.496 122.820 0.219 0.000 2.605 245 A HA 0.668 4.988 4.320 0.000 0.000 0.294 245 A C 0.026 177.654 177.584 0.073 0.000 1.062 245 A CA -0.052 52.079 52.037 0.156 0.000 0.682 245 A CB 0.565 19.627 19.000 0.102 0.000 1.278 245 A HN 0.202 nan 8.150 nan 0.000 0.410 246 G N 0.671 109.485 108.800 0.024 0.000 2.642 246 G HA2 -0.085 3.875 3.960 0.000 0.000 0.231 246 G HA3 -0.085 3.875 3.960 0.000 0.000 0.231 246 G C -0.169 174.695 174.900 -0.061 0.000 1.338 246 G CA 0.114 45.192 45.100 -0.037 0.000 0.883 246 G HN 1.659 nan 8.290 nan 0.000 0.570 247 N N 1.781 120.419 118.700 -0.104 0.000 2.844 247 N HA 0.343 5.083 4.740 0.000 0.000 0.268 247 N C -2.435 172.965 175.510 -0.183 0.000 1.574 247 N CA -1.094 51.888 53.050 -0.113 0.000 0.838 247 N CB 1.210 39.651 38.487 -0.077 0.000 1.177 247 N HN 0.446 nan 8.380 nan 0.000 0.495 248 P HA -0.012 nan 4.420 nan 0.000 0.267 248 P C -0.410 176.735 177.300 -0.258 0.000 1.200 248 P CA 0.256 63.086 63.100 -0.450 0.000 0.772 248 P CB 0.957 32.131 31.700 -0.876 0.000 0.855 249 E N 3.019 123.091 120.200 -0.213 0.000 1.993 249 E HA 0.048 4.399 4.350 0.000 0.000 0.271 249 E C -0.118 176.404 176.600 -0.131 0.000 1.008 249 E CA -0.530 55.786 56.400 -0.140 0.000 0.814 249 E CB -0.190 29.442 29.700 -0.112 0.000 1.098 249 E HN 0.319 nan 8.360 nan 0.000 0.407 250 N N 3.774 122.414 118.700 -0.100 0.000 2.365 250 N HA -0.102 4.638 4.740 0.000 0.000 0.265 250 N C 1.090 176.556 175.510 -0.073 0.000 1.288 250 N CA 0.281 53.299 53.050 -0.053 0.000 0.869 250 N CB 0.746 39.220 38.487 -0.022 0.000 1.071 250 N HN 0.623 nan 8.380 nan 0.000 0.480 251 E N 3.456 123.564 120.200 -0.153 0.000 2.418 251 E HA -0.146 4.205 4.350 0.000 0.000 0.197 251 E C 0.219 176.651 176.600 -0.279 0.000 1.026 251 E CA 1.115 57.338 56.400 -0.295 0.000 0.862 251 E CB -0.128 29.297 29.700 -0.457 0.000 0.799 251 E HN 0.499 nan 8.360 nan 0.000 0.518 252 F N 1.259 121.233 119.950 0.040 0.000 2.647 252 F HA 0.263 4.790 4.527 0.001 0.000 0.300 252 F C 0.799 176.715 175.800 0.194 0.000 1.106 252 F CA -0.810 57.272 58.000 0.137 0.000 1.313 252 F CB -0.063 38.933 39.000 -0.006 0.000 1.007 252 F HN -0.043 nan 8.300 nan 0.000 0.536 253 N N 1.686 120.513 118.700 0.211 0.000 3.209 253 N HA 0.115 4.856 4.740 0.000 0.000 0.309 253 N C -0.370 175.168 175.510 0.047 0.000 1.384 253 N CA 0.021 53.151 53.050 0.133 0.000 1.173 253 N CB 0.264 38.787 38.487 0.060 0.000 1.460 253 N HN 0.313 nan 8.380 nan 0.000 0.534 288 G N 0.543 109.336 108.800 -0.011 0.000 2.630 288 G HA2 0.252 4.212 3.960 0.000 0.000 0.223 288 G HA3 0.252 4.212 3.960 0.000 0.000 0.223 288 G C -0.101 174.781 174.900 -0.029 0.000 1.434 288 G CA -0.230 44.857 45.100 -0.022 0.000 1.057 288 G HN 0.381 nan 8.290 nan 0.000 0.570 289 N N -0.231 118.445 118.700 -0.039 0.000 2.723 289 N HA 0.249 4.989 4.740 0.000 0.000 0.290 289 N C -0.871 174.617 175.510 -0.036 0.000 1.882 289 N CA -0.842 52.179 53.050 -0.047 0.000 0.851 289 N CB 0.491 38.942 38.487 -0.060 0.000 1.234 289 N HN 0.510 nan 8.380 nan 0.000 0.491 290 N N -1.782 116.912 118.700 -0.011 0.000 2.469 290 N HA 0.262 5.002 4.740 0.000 0.000 0.286 290 N C 0.553 176.041 175.510 -0.037 0.000 1.275 290 N CA -0.974 52.089 53.050 0.022 0.000 0.790 290 N CB 1.221 39.764 38.487 0.094 0.000 1.446 290 N HN -0.094 nan 8.380 nan 0.000 0.501 291 V N 0.349 120.217 119.914 -0.077 0.000 2.392 291 V HA -0.141 3.979 4.120 0.000 0.000 0.249 291 V C 1.294 177.128 176.094 -0.434 0.000 1.059 291 V CA 1.608 63.770 62.300 -0.230 0.000 1.051 291 V CB -1.086 30.657 31.823 -0.134 0.000 0.658 291 V HN 0.629 nan 8.190 nan 0.000 0.455 292 F N 1.454 121.308 119.950 -0.160 0.000 2.293 292 F HA -0.076 4.451 4.527 0.001 0.000 0.300 292 F C 2.674 178.391 175.800 -0.138 0.000 1.086 292 F CA 1.343 59.285 58.000 -0.098 0.000 1.375 292 F CB -0.278 38.758 39.000 0.060 0.000 1.045 292 F HN 0.424 nan 8.300 nan 0.000 0.516 293 S N -0.428 115.302 115.700 0.051 0.000 2.607 293 S HA 0.031 4.501 4.470 0.000 0.000 0.224 293 S C 1.851 176.425 174.600 -0.044 0.000 0.969 293 S CA 0.745 58.957 58.200 0.020 0.000 0.927 293 S CB -0.424 62.783 63.200 0.012 0.000 0.772 293 S HN 0.298 nan 8.310 nan 0.000 0.533 294 G N -0.116 108.575 108.800 -0.182 0.000 2.762 294 G HA2 0.304 4.265 3.960 0.000 0.000 0.209 294 G HA3 0.304 4.265 3.960 0.000 0.000 0.209 294 G C 0.128 175.008 174.900 -0.033 0.000 1.134 294 G CA -0.355 44.649 45.100 -0.159 0.000 0.781 294 G HN 0.421 nan 8.290 nan 0.000 0.528 295 F N 0.804 120.814 119.950 0.099 0.000 2.440 295 F HA 0.322 4.850 4.527 0.000 0.000 0.323 295 F C 0.635 176.480 175.800 0.074 0.000 1.192 295 F CA -1.979 56.077 58.000 0.093 0.000 1.252 295 F CB 0.236 39.315 39.000 0.132 0.000 1.214 295 F HN -0.070 nan 8.300 nan 0.000 0.578 296 N N 0.046 118.917 118.700 0.285 0.000 2.420 296 N HA 0.072 4.812 4.740 0.000 0.000 0.262 296 N C 0.764 176.357 175.510 0.138 0.000 1.144 296 N CA 0.247 53.390 53.050 0.156 0.000 0.952 296 N CB 0.719 39.267 38.487 0.102 0.000 1.081 296 N HN 0.549 nan 8.380 nan 0.000 0.480 297 T N 1.782 116.400 114.554 0.108 0.000 2.680 297 T HA -0.241 4.109 4.350 0.000 0.000 0.268 297 T C 1.415 176.146 174.700 0.053 0.000 1.033 297 T CA 1.316 63.462 62.100 0.077 0.000 1.152 297 T CB -0.188 68.709 68.868 0.048 0.000 0.859 297 T HN 0.542 nan 8.240 nan 0.000 0.452 298 Q N 0.132 119.957 119.800 0.043 0.000 2.212 298 Q HA 0.170 4.510 4.340 0.000 0.000 0.199 298 Q C 2.296 178.310 176.000 0.023 0.000 0.950 298 Q CA 0.655 56.473 55.803 0.026 0.000 0.863 298 Q CB -0.415 28.335 28.738 0.020 0.000 0.944 298 Q HN 0.508 nan 8.270 nan 0.000 0.465 299 L N 0.297 121.538 121.223 0.030 0.000 1.994 299 L HA -0.214 4.127 4.340 0.000 0.000 0.208 299 L C 2.350 179.225 176.870 0.008 0.000 1.071 299 L CA 0.995 55.842 54.840 0.011 0.000 0.745 299 L CB -0.422 41.639 42.059 0.003 0.000 0.892 299 L HN 0.259 nan 8.230 nan 0.000 0.431 300 L N 0.403 121.656 121.223 0.049 0.000 1.997 300 L HA -0.250 4.090 4.340 0.000 0.000 0.216 300 L C 2.588 179.477 176.870 0.032 0.000 1.074 300 L CA 2.385 57.269 54.840 0.074 0.000 0.763 300 L CB -1.029 41.137 42.059 0.179 0.000 0.890 300 L HN 0.259 nan 8.230 nan 0.000 0.434 301 A N -1.435 121.397 122.820 0.020 0.000 1.930 301 A HA -0.258 4.062 4.320 0.000 0.000 0.217 301 A C 2.324 179.906 177.584 -0.003 0.000 1.175 301 A CA 1.689 53.725 52.037 -0.001 0.000 0.627 301 A CB -0.642 18.357 19.000 -0.002 0.000 0.815 301 A HN 0.697 nan 8.150 nan 0.000 0.443 302 Q N -0.702 119.098 119.800 -0.000 0.000 2.172 302 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 302 Q C 2.159 178.154 176.000 -0.007 0.000 0.964 302 Q CA 1.115 56.915 55.803 -0.005 0.000 0.855 302 Q CB -0.275 28.460 28.738 -0.005 0.000 0.918 302 Q HN 0.602 nan 8.270 nan 0.000 0.444 303 A N 0.802 123.616 122.820 -0.010 0.000 1.877 303 A HA -0.159 4.161 4.320 0.000 0.000 0.216 303 A C 1.906 179.491 177.584 0.001 0.000 1.186 303 A CA 0.999 53.029 52.037 -0.012 0.000 0.620 303 A CB -0.575 18.409 19.000 -0.026 0.000 0.822 303 A HN 0.407 nan 8.150 nan 0.000 0.443 304 L N -0.638 120.588 121.223 0.005 0.000 2.191 304 L HA -0.086 4.255 4.340 0.000 0.000 0.212 304 L C 1.092 177.959 176.870 -0.004 0.000 1.103 304 L CA 1.820 56.661 54.840 0.002 0.000 0.769 304 L CB -1.891 40.159 42.059 -0.015 0.000 0.908 304 L HN 0.762 nan 8.230 nan 0.000 0.438 305 N N -2.021 116.675 118.700 -0.006 0.000 2.815 305 N HA -0.167 4.573 4.740 0.000 0.000 0.248 305 N C -0.494 175.010 175.510 -0.010 0.000 1.110 305 N CA 0.195 53.241 53.050 -0.007 0.000 0.699 305 N CB -0.482 38.002 38.487 -0.004 0.000 1.040 305 N HN 0.074 nan 8.380 nan 0.000 0.555 306 V N 0.898 120.803 119.914 -0.015 0.000 3.074 306 V HA 0.494 4.614 4.120 0.000 0.000 0.314 306 V C -0.038 176.044 176.094 -0.020 0.000 1.117 306 V CA -0.372 61.915 62.300 -0.021 0.000 1.014 306 V CB 1.927 33.731 31.823 -0.033 0.000 1.057 306 V HN 0.512 nan 8.190 nan 0.000 0.438 307 N N 0.834 119.521 118.700 -0.021 0.000 2.354 307 N HA 0.073 4.813 4.740 0.000 0.000 0.246 307 N C 0.740 176.238 175.510 -0.021 0.000 1.285 307 N CA 0.375 53.414 53.050 -0.018 0.000 0.925 307 N CB 0.318 38.795 38.487 -0.017 0.000 1.174 307 N HN 0.793 nan 8.380 nan 0.000 0.478 308 E N -1.101 119.090 120.200 -0.015 0.000 2.274 308 E HA -0.217 4.133 4.350 0.000 0.000 0.194 308 E C 1.143 177.731 176.600 -0.019 0.000 0.996 308 E CA 0.712 57.104 56.400 -0.013 0.000 0.840 308 E CB 0.036 29.733 29.700 -0.005 0.000 0.772 308 E HN 0.637 nan 8.360 nan 0.000 0.491 309 E N 0.078 120.264 120.200 -0.022 0.000 2.122 309 E HA -0.078 4.272 4.350 0.000 0.000 0.190 309 E C 1.871 178.448 176.600 -0.038 0.000 0.977 309 E CA 1.307 57.691 56.400 -0.026 0.000 0.820 309 E CB -0.099 29.588 29.700 -0.022 0.000 0.770 309 E HN 0.289 nan 8.360 nan 0.000 0.462 310 T N 1.316 115.844 114.554 -0.044 0.000 2.624 310 T HA -0.222 4.128 4.350 0.000 0.000 0.268 310 T C 1.928 176.576 174.700 -0.085 0.000 1.041 310 T CA 2.042 64.105 62.100 -0.062 0.000 1.159 310 T CB -0.435 68.397 68.868 -0.061 0.000 0.863 310 T HN 0.289 nan 8.240 nan 0.000 0.434 311 A N 1.500 124.273 122.820 -0.077 0.000 1.908 311 A HA -0.162 4.158 4.320 0.000 0.000 0.218 311 A C 2.361 179.900 177.584 -0.075 0.000 1.181 311 A CA 1.789 53.771 52.037 -0.091 0.000 0.627 311 A CB -0.644 18.329 19.000 -0.045 0.000 0.818 311 A HN 0.405 nan 8.150 nan 0.000 0.445 312 R N -0.523 119.951 120.500 -0.043 0.000 2.193 312 R HA -0.127 4.213 4.340 0.000 0.000 0.229 312 R C 1.850 178.125 176.300 -0.042 0.000 1.110 312 R CA 1.471 57.554 56.100 -0.028 0.000 0.988 312 R CB -0.375 29.915 30.300 -0.017 0.000 0.871 312 R HN 0.747 nan 8.270 nan 0.000 0.458 313 N N 0.153 118.815 118.700 -0.063 0.000 2.106 313 N HA -0.129 4.611 4.740 0.000 0.000 0.188 313 N C 1.626 177.084 175.510 -0.087 0.000 1.029 313 N CA 0.911 53.920 53.050 -0.068 0.000 0.848 313 N CB -0.068 38.375 38.487 -0.074 0.000 1.007 313 N HN 0.093 nan 8.380 nan 0.000 0.423 314 L N 0.988 122.117 121.223 -0.157 0.000 2.051 314 L HA -0.279 4.062 4.340 0.000 0.000 0.214 314 L C 2.042 178.887 176.870 -0.042 0.000 1.076 314 L CA 1.494 56.193 54.840 -0.235 0.000 0.758 314 L CB -0.501 41.172 42.059 -0.642 0.000 0.890 314 L HN 0.341 nan 8.230 nan 0.000 0.433 315 Q N -0.201 119.593 119.800 -0.011 0.000 2.378 315 Q HA 0.052 4.393 4.340 0.000 0.000 0.205 315 Q C 1.173 177.190 176.000 0.027 0.000 0.954 315 Q CA 0.521 56.355 55.803 0.053 0.000 0.901 315 Q CB 0.068 28.833 28.738 0.045 0.000 0.981 315 Q HN 0.608 nan 8.270 nan 0.000 0.483 316 G N 2.183 110.984 108.800 0.001 0.000 2.350 316 G HA2 -0.303 3.657 3.960 0.000 0.000 0.298 316 G HA3 -0.303 3.657 3.960 0.000 0.000 0.298 316 G C 0.454 175.343 174.900 -0.017 0.000 1.037 316 G CA 0.664 45.757 45.100 -0.010 0.000 1.074 316 G HN 0.489 nan 8.290 nan 0.000 0.511 317 Q N -0.476 119.315 119.800 -0.016 0.000 2.165 317 Q HA -0.008 4.332 4.340 0.000 0.000 0.197 317 Q C 2.210 178.197 176.000 -0.022 0.000 0.952 317 Q CA 0.887 56.680 55.803 -0.017 0.000 0.848 317 Q CB -0.137 28.594 28.738 -0.011 0.000 0.931 317 Q HN 0.477 nan 8.270 nan 0.000 0.470 318 N N 1.680 120.367 118.700 -0.022 0.000 2.120 318 N HA -0.110 4.630 4.740 0.000 0.000 0.188 318 N C 0.406 175.899 175.510 -0.028 0.000 1.024 318 N CA 0.847 53.883 53.050 -0.024 0.000 0.852 318 N CB -0.581 37.892 38.487 -0.023 0.000 1.003 318 N HN 0.230 nan 8.380 nan 0.000 0.424 319 D N 2.076 122.457 120.400 -0.031 0.000 2.661 319 D HA -0.095 4.545 4.640 0.000 0.000 0.244 319 D C 0.108 176.383 176.300 -0.042 0.000 1.196 319 D CA 0.273 54.251 54.000 -0.036 0.000 0.881 319 D CB 0.007 40.784 40.800 -0.038 0.000 1.141 319 D HN 0.325 nan 8.370 nan 0.000 0.530 320 N N 2.778 121.455 118.700 -0.039 0.000 2.282 320 N HA 0.041 4.781 4.740 0.000 0.000 0.240 320 N C 0.732 176.216 175.510 -0.043 0.000 1.182 320 N CA -0.295 52.730 53.050 -0.042 0.000 0.874 320 N CB 0.143 38.610 38.487 -0.034 0.000 1.126 320 N HN 0.288 nan 8.380 nan 0.000 0.516 321 R N -0.165 120.308 120.500 -0.045 0.000 2.276 321 R HA 0.116 4.456 4.340 0.000 0.000 0.196 321 R C -0.133 176.135 176.300 -0.054 0.000 0.961 321 R CA -0.173 55.904 56.100 -0.040 0.000 1.024 321 R CB -0.136 30.147 30.300 -0.029 0.000 0.940 321 R HN 0.103 nan 8.270 nan 0.000 0.480 322 N N 0.206 118.857 118.700 -0.081 0.000 1.870 322 N HA -0.243 4.498 4.740 0.000 0.000 0.135 322 N C 0.794 176.223 175.510 -0.135 0.000 0.856 322 N CA 1.713 54.690 53.050 -0.122 0.000 0.877 322 N CB -0.802 37.621 38.487 -0.107 0.000 0.915 322 N HN 0.225 nan 8.380 nan 0.000 0.658 323 Q N 0.072 119.784 119.800 -0.148 0.000 2.339 323 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 323 Q C 0.390 176.455 176.000 0.108 0.000 0.925 323 Q CA 1.051 56.779 55.803 -0.124 0.000 0.898 323 Q CB 0.466 29.080 28.738 -0.206 0.000 1.013 323 Q HN 0.700 nan 8.270 nan 0.000 0.504 324 I N 3.022 123.642 120.570 0.084 0.000 2.307 324 I HA 0.287 4.457 4.170 0.000 0.000 0.289 324 I C -0.291 175.865 176.117 0.064 0.000 1.021 324 I CA -1.154 60.214 61.300 0.114 0.000 1.224 324 I CB 0.870 38.901 38.000 0.053 0.000 1.376 324 I HN 0.083 nan 8.210 nan 0.000 0.470 325 I N 2.968 123.585 120.570 0.079 0.000 2.607 325 I HA 0.548 4.718 4.170 0.000 0.000 0.305 325 I C -0.102 176.061 176.117 0.076 0.000 0.995 325 I CA -0.811 60.520 61.300 0.052 0.000 1.148 325 I CB 1.189 39.204 38.000 0.026 0.000 1.323 325 I HN 0.436 nan 8.210 nan 0.000 0.461 326 Q N 3.697 123.530 119.800 0.055 0.000 2.295 326 Q HA 0.393 4.733 4.340 0.000 0.000 0.259 326 Q C -1.098 174.946 176.000 0.072 0.000 0.976 326 Q CA -0.177 55.668 55.803 0.070 0.000 0.923 326 Q CB 1.020 29.785 28.738 0.044 0.000 1.185 326 Q HN 0.696 nan 8.270 nan 0.000 0.410 327 V N 5.852 125.839 119.914 0.121 0.000 2.521 327 V HA 0.083 4.204 4.120 0.000 0.000 0.286 327 V C 0.611 176.739 176.094 0.057 0.000 1.034 327 V CA -0.097 62.255 62.300 0.086 0.000 1.045 327 V CB 0.657 32.553 31.823 0.122 0.000 0.974 327 V HN 0.782 nan 8.190 nan 0.000 0.480 328 R N 4.765 125.275 120.500 0.017 0.000 3.346 328 R HA 0.120 4.460 4.340 0.000 0.000 0.279 328 R C 1.392 177.704 176.300 0.020 0.000 1.205 328 R CA 1.185 57.291 56.100 0.009 0.000 0.957 328 R CB -1.025 29.267 30.300 -0.012 0.000 1.058 328 R HN 1.105 nan 8.270 nan 0.000 0.460 329 G N 2.882 111.705 108.800 0.038 0.000 5.452 329 G HA2 -0.426 3.534 3.960 0.000 0.000 0.310 329 G HA3 -0.426 3.534 3.960 0.000 0.000 0.310 329 G C 0.220 175.164 174.900 0.073 0.000 1.392 329 G CA 0.616 45.743 45.100 0.045 0.000 0.942 329 G HN 0.639 nan 8.290 nan 0.000 0.776 330 N N -0.815 117.926 118.700 0.068 0.000 2.805 330 N HA 0.379 5.120 4.740 0.000 0.000 0.216 330 N C -0.566 174.984 175.510 0.067 0.000 1.447 330 N CA -0.336 52.766 53.050 0.087 0.000 0.785 330 N CB 0.237 38.756 38.487 0.052 0.000 1.458 330 N HN 0.792 nan 8.380 nan 0.000 0.547 331 L N 1.286 122.547 121.223 0.062 0.000 2.700 331 L HA 0.136 4.476 4.340 0.000 0.000 0.276 331 L C -0.590 176.314 176.870 0.057 0.000 1.200 331 L CA 0.922 55.738 54.840 -0.041 0.000 0.951 331 L CB -0.055 41.755 42.059 -0.416 0.000 1.226 331 L HN 0.318 nan 8.230 nan 0.000 0.489 332 D N 5.712 126.134 120.400 0.036 0.000 2.192 332 D HA 0.667 5.307 4.640 0.000 0.000 0.246 332 D C -0.813 175.559 176.300 0.120 0.000 1.042 332 D CA 0.415 54.402 54.000 -0.022 0.000 0.847 332 D CB 1.058 41.838 40.800 -0.033 0.000 1.186 332 D HN 0.370 nan 8.370 nan 0.000 0.461 333 F N -1.570 118.385 119.950 0.009 0.000 2.703 333 F HA 0.392 4.919 4.527 0.000 0.000 0.308 333 F C -0.993 174.919 175.800 0.187 0.000 1.126 333 F CA -1.493 56.517 58.000 0.016 0.000 0.959 333 F CB 0.430 39.392 39.000 -0.064 0.000 1.297 333 F HN -0.027 nan 8.300 nan 0.000 0.441 334 V N 2.607 122.852 119.914 0.552 0.000 2.416 334 V HA 0.154 4.274 4.120 0.000 0.000 0.267 334 V C -0.099 176.216 176.094 0.369 0.000 1.007 334 V CA 0.504 63.042 62.300 0.396 0.000 1.102 334 V CB -0.256 31.822 31.823 0.425 0.000 1.035 334 V HN 0.795 nan 8.190 nan 0.000 0.473 335 Q N 6.240 126.085 119.800 0.076 0.000 2.263 335 Q HA 0.394 4.734 4.340 0.000 0.000 0.262 335 Q C -2.837 173.117 176.000 -0.076 0.000 0.984 335 Q CA -1.778 54.067 55.803 0.070 0.000 0.813 335 Q CB 3.049 31.840 28.738 0.088 0.000 1.299 335 Q HN 0.509 nan 8.270 nan 0.000 0.428 336 P HA 0.189 nan 4.420 nan 0.000 0.267 336 P C -2.387 174.892 177.300 -0.035 0.000 1.209 336 P CA -0.484 62.554 63.100 -0.105 0.000 0.763 336 P CB 0.153 31.784 31.700 -0.114 0.000 0.816 369 L N 2.625 123.884 121.223 0.060 0.000 2.201 369 L HA 0.123 4.463 4.340 0.000 0.000 0.212 369 L C 2.909 179.820 176.870 0.069 0.000 1.105 369 L CA 2.274 57.173 54.840 0.098 0.000 0.775 369 L CB -0.621 41.491 42.059 0.089 0.000 0.913 369 L HN 0.682 nan 8.230 nan 0.000 0.440 370 E N 0.426 120.652 120.200 0.042 0.000 2.153 370 E HA -0.255 4.096 4.350 0.000 0.000 0.194 370 E C 1.267 177.873 176.600 0.010 0.000 0.988 370 E CA 1.556 57.973 56.400 0.030 0.000 0.811 370 E CB -0.383 29.338 29.700 0.035 0.000 0.746 370 E HN 0.720 nan 8.360 nan 0.000 0.466 371 E N 1.091 121.292 120.200 0.003 0.000 2.479 371 E HA 0.033 4.383 4.350 0.000 0.000 0.193 371 E C 1.466 178.027 176.600 -0.065 0.000 1.049 371 E CA 0.921 57.308 56.400 -0.021 0.000 0.870 371 E CB 0.165 29.858 29.700 -0.012 0.000 0.944 371 E HN 0.431 nan 8.360 nan 0.000 0.492 372 T N -1.812 112.695 114.554 -0.079 0.000 3.166 372 T HA 0.110 4.460 4.350 0.000 0.000 0.182 372 T C 1.413 175.945 174.700 -0.280 0.000 0.810 372 T CA -0.312 61.660 62.100 -0.212 0.000 1.441 372 T CB -0.871 67.842 68.868 -0.257 0.000 2.201 372 T HN 0.006 nan 8.240 nan 0.000 0.414 373 F N 1.518 121.388 119.950 -0.135 0.000 2.154 373 F HA -0.018 4.509 4.527 0.000 0.000 0.301 373 F C 2.905 178.538 175.800 -0.279 0.000 1.087 373 F CA 0.930 58.807 58.000 -0.205 0.000 1.274 373 F CB -0.904 37.984 39.000 -0.187 0.000 1.009 373 F HN 0.360 nan 8.300 nan 0.000 0.485 374 c N -0.601 117.984 118.600 -0.025 0.000 2.481 374 c HA 0.004 4.574 4.570 0.000 0.000 0.275 374 c C 1.801 175.815 174.090 -0.126 0.000 1.419 374 c CA 0.888 57.164 56.329 -0.088 0.000 1.773 374 c CB -1.440 41.077 42.510 0.011 0.000 1.862 374 c HN 0.401 nan 8.230 nan 0.000 0.530 375 S N 1.312 116.941 115.700 -0.118 0.000 2.457 375 S HA 0.434 4.904 4.470 0.000 0.000 0.237 375 S C -0.064 174.461 174.600 -0.126 0.000 1.213 375 S CA -0.521 57.623 58.200 -0.092 0.000 1.218 375 S CB -0.709 62.465 63.200 -0.043 0.000 0.922 375 S HN 0.620 nan 8.310 nan 0.000 0.488 376 L N -0.775 120.323 121.223 -0.207 0.000 2.464 376 L HA 0.519 4.859 4.340 0.000 0.000 0.264 376 L C 0.324 177.132 176.870 -0.104 0.000 1.199 376 L CA -1.027 53.700 54.840 -0.188 0.000 0.818 376 L CB 0.505 42.409 42.059 -0.259 0.000 1.102 376 L HN 0.176 nan 8.230 nan 0.000 0.473 377 R N 1.267 121.723 120.500 -0.073 0.000 2.390 377 R HA 0.313 4.653 4.340 0.000 0.000 0.291 377 R C 0.029 176.325 176.300 -0.008 0.000 1.070 377 R CA -0.574 55.508 56.100 -0.030 0.000 1.014 377 R CB 0.935 31.220 30.300 -0.024 0.000 1.007 377 R HN 0.730 nan 8.270 nan 0.000 0.466 378 L N 3.497 124.729 121.223 0.014 0.000 2.642 378 L HA 0.227 4.568 4.340 0.000 0.000 0.233 378 L C -0.123 176.754 176.870 0.011 0.000 1.077 378 L CA 1.019 55.876 54.840 0.028 0.000 0.879 378 L CB -0.168 41.920 42.059 0.047 0.000 1.151 378 L HN 0.609 nan 8.230 nan 0.000 0.495 379 K N -0.879 119.524 120.400 0.005 0.000 2.443 379 K HA 0.696 5.016 4.320 0.000 0.000 0.251 379 K C -0.832 175.779 176.600 0.017 0.000 0.972 379 K CA -0.727 55.563 56.287 0.006 0.000 0.833 379 K CB 2.630 35.122 32.500 -0.014 0.000 1.317 379 K HN -0.129 nan 8.250 nan 0.000 0.441 380 E N 0.773 120.992 120.200 0.032 0.000 2.340 380 E HA 0.182 4.532 4.350 0.000 0.000 0.273 380 E C -1.357 175.273 176.600 0.049 0.000 0.891 380 E CA -0.930 55.492 56.400 0.036 0.000 0.757 380 E CB 1.694 31.420 29.700 0.042 0.000 1.231 380 E HN 0.620 nan 8.360 nan 0.000 0.439 381 N N 4.874 123.598 118.700 0.041 0.000 2.415 381 N HA 0.131 4.871 4.740 0.000 0.000 0.246 381 N C 0.143 175.696 175.510 0.073 0.000 1.078 381 N CA 0.112 53.194 53.050 0.053 0.000 0.942 381 N CB 0.686 39.191 38.487 0.030 0.000 1.140 381 N HN 0.643 nan 8.380 nan 0.000 0.501 382 I N 2.414 123.059 120.570 0.126 0.000 3.860 382 I HA 0.129 4.300 4.170 0.000 0.000 0.319 382 I C 1.399 177.582 176.117 0.110 0.000 1.279 382 I CA 0.285 61.655 61.300 0.117 0.000 1.220 382 I CB 0.282 38.380 38.000 0.163 0.000 1.027 382 I HN 0.506 nan 8.210 nan 0.000 0.428 383 G N 0.628 109.519 108.800 0.152 0.000 2.762 383 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 383 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 383 G C 0.670 175.623 174.900 0.089 0.000 1.134 383 G CA -0.226 44.965 45.100 0.153 0.000 0.781 383 G HN 0.302 nan 8.290 nan 0.000 0.528 384 N N 1.771 120.505 118.700 0.056 0.000 2.142 384 N HA -0.001 4.739 4.740 0.000 0.000 0.282 384 N C -1.194 174.309 175.510 -0.011 0.000 1.342 384 N CA -1.007 52.055 53.050 0.020 0.000 0.831 384 N CB 1.491 39.983 38.487 0.007 0.000 1.083 384 N HN -0.030 nan 8.380 nan 0.000 0.492 385 P HA -0.124 nan 4.420 nan 0.000 0.216 385 P C 0.468 177.665 177.300 -0.171 0.000 1.150 385 P CA 1.327 64.370 63.100 -0.096 0.000 0.837 385 P CB 0.190 31.833 31.700 -0.095 0.000 0.786 386 E N -1.338 118.784 120.200 -0.130 0.000 2.516 386 E HA -0.127 4.223 4.350 0.000 0.000 0.199 386 E C 1.777 178.314 176.600 -0.105 0.000 1.069 386 E CA 0.148 56.467 56.400 -0.135 0.000 0.876 386 E CB -0.197 29.448 29.700 -0.090 0.000 0.843 386 E HN -0.025 nan 8.360 nan 0.000 0.530 387 R N 0.574 121.023 120.500 -0.086 0.000 2.312 387 R HA 0.214 4.554 4.340 0.000 0.000 0.205 387 R C -0.002 176.261 176.300 -0.062 0.000 0.904 387 R CA 0.335 56.403 56.100 -0.055 0.000 1.052 387 R CB -0.051 30.234 30.300 -0.025 0.000 1.014 387 R HN 0.002 nan 8.270 nan 0.000 0.503 388 A N 0.882 123.642 122.820 -0.100 0.000 2.587 388 A HA -0.014 4.306 4.320 0.000 0.000 0.233 388 A C 0.073 177.627 177.584 -0.050 0.000 1.049 388 A CA 0.694 52.676 52.037 -0.091 0.000 0.754 388 A CB 0.149 19.063 19.000 -0.143 0.000 0.977 388 A HN 0.489 nan 8.150 nan 0.000 0.509 389 D N 0.744 121.123 120.400 -0.035 0.000 2.379 389 D HA 0.171 4.811 4.640 0.000 0.000 0.218 389 D C -0.100 176.197 176.300 -0.005 0.000 1.006 389 D CA 0.908 54.896 54.000 -0.020 0.000 0.893 389 D CB 0.226 41.014 40.800 -0.021 0.000 1.019 389 D HN 0.488 nan 8.370 nan 0.000 0.503 390 I N 0.351 120.916 120.570 -0.009 0.000 2.474 390 I HA 0.336 4.506 4.170 0.000 0.000 0.294 390 I C -1.039 175.123 176.117 0.075 0.000 1.005 390 I CA -0.755 60.548 61.300 0.004 0.000 1.113 390 I CB 2.372 40.346 38.000 -0.044 0.000 1.289 390 I HN -0.242 nan 8.210 nan 0.000 0.436 391 F N 5.307 125.194 119.950 -0.106 0.000 2.630 391 F HA 0.582 5.110 4.527 0.000 0.000 0.325 391 F C -0.981 174.775 175.800 -0.072 0.000 1.184 391 F CA -0.228 57.706 58.000 -0.111 0.000 1.011 391 F CB 1.524 40.477 39.000 -0.078 0.000 1.268 391 F HN 0.371 nan 8.300 nan 0.000 0.480 392 S N 7.153 122.464 115.700 -0.648 0.000 2.647 392 S HA 0.439 4.909 4.470 0.000 0.000 0.300 392 S C -2.139 172.004 174.600 -0.762 0.000 1.129 392 S CA -1.566 56.230 58.200 -0.673 0.000 1.029 392 S CB 1.827 64.859 63.200 -0.281 0.000 1.007 392 S HN 0.498 nan 8.310 nan 0.000 0.484 393 P HA -0.068 nan 4.420 nan 0.000 0.217 393 P C 1.277 178.562 177.300 -0.026 0.000 1.148 393 P CA 1.223 64.073 63.100 -0.417 0.000 0.828 393 P CB 0.192 31.741 31.700 -0.253 0.000 0.783 394 R N -1.326 119.160 120.500 -0.023 0.000 2.362 394 R HA 0.617 4.957 4.340 0.000 0.000 0.227 394 R C 1.704 178.110 176.300 0.177 0.000 0.905 394 R CA 0.976 57.130 56.100 0.089 0.000 1.067 394 R CB -1.033 29.285 30.300 0.030 0.000 1.078 394 R HN 0.279 nan 8.270 nan 0.000 0.516 395 A N -0.961 121.925 122.820 0.111 0.000 2.011 395 A HA 0.704 5.024 4.320 0.000 0.000 0.204 395 A C 1.290 178.786 177.584 -0.148 0.000 1.520 395 A CA 1.016 53.098 52.037 0.076 0.000 0.819 395 A CB 0.318 19.342 19.000 0.040 0.000 1.087 395 A HN 1.468 nan 8.150 nan 0.000 0.526 396 G N -0.962 107.562 108.800 -0.461 0.000 2.356 396 G HA2 0.453 4.414 3.960 0.000 0.000 0.288 396 G HA3 0.453 4.414 3.960 0.000 0.000 0.288 396 G C -1.334 173.197 174.900 -0.614 0.000 1.302 396 G CA -0.384 44.097 45.100 -1.031 0.000 0.887 396 G HN 0.971 nan 8.290 nan 0.000 0.521 397 R N -1.017 119.114 120.500 -0.614 0.000 2.744 397 R HA 0.848 5.189 4.340 0.000 0.000 0.279 397 R C -1.150 174.926 176.300 -0.372 0.000 0.977 397 R CA -1.015 54.920 56.100 -0.275 0.000 0.906 397 R CB 2.031 32.269 30.300 -0.103 0.000 1.197 397 R HN 0.492 nan 8.270 nan 0.000 0.463 398 I N 1.519 121.941 120.570 -0.245 0.000 2.498 398 I HA 0.322 4.492 4.170 0.000 0.000 0.290 398 I C -0.657 175.394 176.117 -0.109 0.000 1.032 398 I CA -0.892 60.293 61.300 -0.192 0.000 1.073 398 I CB 2.577 40.473 38.000 -0.174 0.000 1.251 398 I HN 0.680 nan 8.210 nan 0.000 0.426 399 S N 3.045 118.689 115.700 -0.093 0.000 2.472 399 S HA 0.576 5.046 4.470 0.000 0.000 0.303 399 S C -0.328 174.256 174.600 -0.028 0.000 1.099 399 S CA -0.641 57.529 58.200 -0.049 0.000 1.077 399 S CB 2.006 65.186 63.200 -0.035 0.000 1.031 399 S HN 0.559 nan 8.310 nan 0.000 0.487 400 T N 2.598 117.146 114.554 -0.009 0.000 2.823 400 T HA 0.609 4.959 4.350 0.000 0.000 0.279 400 T C -1.250 173.458 174.700 0.013 0.000 0.998 400 T CA -0.396 61.706 62.100 0.002 0.000 0.994 400 T CB 0.820 69.694 68.868 0.011 0.000 0.960 400 T HN 0.387 nan 8.240 nan 0.000 0.448 401 L N 5.291 126.520 121.223 0.009 0.000 2.376 401 L HA 0.680 5.021 4.340 0.000 0.000 0.275 401 L C -0.584 176.290 176.870 0.007 0.000 0.987 401 L CA -0.213 54.641 54.840 0.023 0.000 0.828 401 L CB 1.167 43.255 42.059 0.047 0.000 1.249 401 L HN 0.897 nan 8.230 nan 0.000 0.409 402 N N 0.669 119.380 118.700 0.019 0.000 3.526 402 N HA 0.331 5.071 4.740 0.000 0.000 0.328 402 N C -0.036 175.458 175.510 -0.026 0.000 1.601 402 N CA -0.193 52.855 53.050 -0.004 0.000 0.834 402 N CB 0.304 38.808 38.487 0.027 0.000 1.983 402 N HN 0.121 nan 8.380 nan 0.000 0.579 403 S N -1.258 114.379 115.700 -0.106 0.000 2.453 403 S HA -0.072 4.399 4.470 0.000 0.000 0.231 403 S C 0.827 175.297 174.600 -0.218 0.000 1.005 403 S CA 0.475 58.572 58.200 -0.171 0.000 0.949 403 S CB -0.687 62.375 63.200 -0.229 0.000 0.774 403 S HN 0.454 nan 8.310 nan 0.000 0.510 404 H N 1.298 120.366 119.070 -0.004 0.000 2.563 404 H HA 0.154 4.710 4.556 0.000 0.000 0.272 404 H C 0.920 176.242 175.328 -0.009 0.000 1.005 404 H CA 0.807 56.849 56.048 -0.009 0.000 1.171 404 H CB -0.066 29.687 29.762 -0.015 0.000 1.351 404 H HN 0.553 nan 8.280 nan 0.000 0.602 405 N N -0.245 118.498 118.700 0.072 0.000 2.672 405 N HA 0.050 4.790 4.740 0.000 0.000 0.229 405 N C -0.250 175.270 175.510 0.018 0.000 1.043 405 N CA -0.210 52.866 53.050 0.044 0.000 0.932 405 N CB 0.803 39.315 38.487 0.043 0.000 1.500 405 N HN -0.064 nan 8.380 nan 0.000 0.445 406 L N 2.409 123.637 121.223 0.008 0.000 2.294 406 L HA 0.500 4.840 4.340 0.000 0.000 0.283 406 L C -2.288 174.576 176.870 -0.010 0.000 1.015 406 L CA -2.321 52.520 54.840 0.002 0.000 0.831 406 L CB 1.440 43.508 42.059 0.015 0.000 1.217 406 L HN -0.082 nan 8.230 nan 0.000 0.420 407 P HA -0.128 nan 4.420 nan 0.000 0.216 407 P C 1.779 179.080 177.300 0.001 0.000 1.150 407 P CA 1.262 64.346 63.100 -0.026 0.000 0.837 407 P CB 0.248 31.920 31.700 -0.047 0.000 0.786 408 I N -0.809 119.771 120.570 0.016 0.000 2.567 408 I HA -0.189 3.981 4.170 0.000 0.000 0.257 408 I C 1.549 177.730 176.117 0.106 0.000 1.184 408 I CA 1.055 62.398 61.300 0.072 0.000 1.451 408 I CB -0.174 37.866 38.000 0.067 0.000 1.089 408 I HN -0.111 nan 8.210 nan 0.000 0.441 409 L N 0.305 121.557 121.223 0.048 0.000 2.549 409 L HA -0.153 4.187 4.340 0.000 0.000 0.229 409 L C 2.519 179.403 176.870 0.023 0.000 1.158 409 L CA 0.545 55.400 54.840 0.024 0.000 0.842 409 L CB -0.726 41.326 42.059 -0.012 0.000 0.952 409 L HN 0.308 nan 8.230 nan 0.000 0.452 410 R N 0.401 120.929 120.500 0.046 0.000 2.075 410 R HA -0.179 4.161 4.340 0.000 0.000 0.226 410 R C 2.359 178.743 176.300 0.139 0.000 1.114 410 R CA 1.365 57.497 56.100 0.053 0.000 0.972 410 R CB -0.255 30.067 30.300 0.037 0.000 0.869 410 R HN 0.262 nan 8.270 nan 0.000 0.437 411 F N 1.257 121.224 119.950 0.028 0.000 2.163 411 F HA 0.003 4.530 4.527 0.000 0.000 0.297 411 F C 1.628 177.500 175.800 0.119 0.000 1.094 411 F CA 1.152 59.195 58.000 0.073 0.000 1.290 411 F CB -0.079 38.940 39.000 0.031 0.000 1.017 411 F HN -0.036 nan 8.300 nan 0.000 0.483 412 L N 0.397 121.590 121.223 -0.050 0.000 2.313 412 L HA -0.002 4.338 4.340 0.000 0.000 0.214 412 L C 0.631 177.497 176.870 -0.005 0.000 1.119 412 L CA 0.472 55.220 54.840 -0.154 0.000 0.809 412 L CB -0.522 41.505 42.059 -0.053 0.000 0.933 412 L HN 0.072 nan 8.230 nan 0.000 0.449 413 R N 0.158 120.659 120.500 0.002 0.000 3.264 413 R HA -0.180 4.161 4.340 0.000 0.000 0.251 413 R C -0.958 175.293 176.300 -0.081 0.000 0.971 413 R CA 0.275 56.365 56.100 -0.015 0.000 0.658 413 R CB -2.005 28.303 30.300 0.013 0.000 1.095 413 R HN 0.132 nan 8.270 nan 0.000 0.443 414 L N -0.478 120.669 121.223 -0.127 0.000 2.350 414 L HA 0.639 4.979 4.340 0.000 0.000 0.260 414 L C 0.344 177.072 176.870 -0.235 0.000 1.015 414 L CA -0.779 53.895 54.840 -0.276 0.000 0.821 414 L CB 2.406 44.292 42.059 -0.289 0.000 1.370 414 L HN 0.204 nan 8.230 nan 0.000 0.416 415 S N -0.238 115.265 115.700 -0.327 0.000 2.697 415 S HA 1.007 5.477 4.470 0.000 0.000 0.289 415 S C -1.049 173.385 174.600 -0.275 0.000 1.149 415 S CA -0.352 57.719 58.200 -0.216 0.000 0.850 415 S CB 2.250 65.359 63.200 -0.152 0.000 1.151 415 S HN 0.849 nan 8.310 nan 0.000 0.491 416 A N 0.547 123.266 122.820 -0.169 0.000 2.583 416 A HA 0.891 5.212 4.320 0.000 0.000 0.289 416 A C -1.509 175.972 177.584 -0.172 0.000 1.151 416 A CA -0.587 51.312 52.037 -0.230 0.000 0.695 416 A CB 1.774 20.732 19.000 -0.070 0.000 1.290 416 A HN 0.746 nan 8.150 nan 0.000 0.419 417 E N 0.148 120.185 120.200 -0.272 0.000 2.352 417 E HA 0.521 4.872 4.350 0.000 0.000 0.280 417 E C -1.595 174.893 176.600 -0.186 0.000 0.930 417 E CA -0.764 55.565 56.400 -0.118 0.000 0.765 417 E CB 1.643 31.360 29.700 0.028 0.000 1.219 417 E HN 0.462 nan 8.360 nan 0.000 0.434 418 R N 1.852 122.252 120.500 -0.167 0.000 2.451 418 R HA 0.564 4.904 4.340 0.000 0.000 0.307 418 R C -1.058 174.972 176.300 -0.450 0.000 0.965 418 R CA -0.443 55.472 56.100 -0.308 0.000 0.865 418 R CB 1.395 31.622 30.300 -0.122 0.000 1.174 418 R HN 0.638 nan 8.270 nan 0.000 0.455 419 G N 2.233 110.443 108.800 -0.983 0.000 2.482 419 G HA2 0.547 4.507 3.960 0.000 0.000 0.317 419 G HA3 0.547 4.507 3.960 0.000 0.000 0.317 419 G C -1.777 172.833 174.900 -0.483 0.000 1.241 419 G CA -0.266 44.402 45.100 -0.720 0.000 0.967 419 G HN 0.347 nan 8.290 nan 0.000 0.482 420 F N 2.246 121.944 119.950 -0.421 0.000 2.513 420 F HA 0.631 5.158 4.527 0.000 0.000 0.358 420 F C -1.429 174.090 175.800 -0.468 0.000 1.118 420 F CA -2.614 55.222 58.000 -0.273 0.000 1.037 420 F CB 0.861 39.764 39.000 -0.163 0.000 1.276 420 F HN 0.267 nan 8.300 nan 0.000 0.446 421 F N 5.462 125.585 119.950 0.289 0.000 2.394 421 F HA 0.388 4.915 4.527 0.000 0.000 0.340 421 F C -0.201 175.797 175.800 0.330 0.000 1.105 421 F CA -0.200 57.901 58.000 0.167 0.000 1.124 421 F CB 0.647 39.854 39.000 0.345 0.000 1.145 421 F HN 0.291 nan 8.300 nan 0.000 0.505 422 Y N 1.416 121.962 120.300 0.411 0.000 2.289 422 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 422 Y C 0.512 176.602 175.900 0.316 0.000 1.324 422 Y CA -1.701 56.583 58.100 0.306 0.000 1.478 422 Y CB 0.329 38.850 38.460 0.101 0.000 1.378 422 Y HN 0.432 nan 8.280 nan 0.000 0.558 423 R N 0.786 121.538 120.500 0.420 0.000 2.538 423 R HA -0.025 4.315 4.340 0.000 0.000 0.282 423 R C -0.409 176.028 176.300 0.229 0.000 1.009 423 R CA 0.558 56.827 56.100 0.282 0.000 1.063 423 R CB -0.539 29.883 30.300 0.203 0.000 0.945 423 R HN 0.838 nan 8.270 nan 0.000 0.414 424 N N -0.348 118.464 118.700 0.187 0.000 2.900 424 N HA -0.162 4.578 4.740 0.000 0.000 0.240 424 N C 0.195 175.802 175.510 0.161 0.000 0.953 424 N CA 1.590 54.723 53.050 0.138 0.000 0.950 424 N CB -0.997 37.552 38.487 0.103 0.000 1.102 424 N HN 0.935 nan 8.380 nan 0.000 0.593 425 G N 0.187 109.140 108.800 0.255 0.000 2.353 425 G HA2 0.373 4.334 3.960 0.000 0.000 0.239 425 G HA3 0.373 4.334 3.960 0.000 0.000 0.239 425 G C 0.031 175.059 174.900 0.214 0.000 1.295 425 G CA -0.102 45.197 45.100 0.331 0.000 0.884 425 G HN 0.336 nan 8.290 nan 0.000 0.537 426 I N 1.972 122.655 120.570 0.189 0.000 2.339 426 I HA 0.117 4.287 4.170 0.000 0.000 0.290 426 I C -0.654 175.538 176.117 0.126 0.000 0.994 426 I CA -0.933 60.411 61.300 0.074 0.000 1.191 426 I CB 1.500 39.553 38.000 0.087 0.000 1.343 426 I HN 0.386 nan 8.210 nan 0.000 0.458 427 Y N 6.424 126.547 120.300 -0.294 0.000 2.436 427 Y HA 0.129 4.679 4.550 0.000 0.000 0.343 427 Y C 0.843 176.793 175.900 0.084 0.000 1.008 427 Y CA -0.449 57.580 58.100 -0.118 0.000 1.241 427 Y CB 0.799 39.072 38.460 -0.310 0.000 1.153 427 Y HN 0.572 nan 8.280 nan 0.000 0.521 428 S N 8.880 124.904 115.700 0.541 0.000 2.558 428 S HA 0.108 4.579 4.470 0.000 0.000 0.293 428 S C -2.419 172.369 174.600 0.312 0.000 1.292 428 S CA -1.144 57.255 58.200 0.331 0.000 1.063 428 S CB 0.003 63.376 63.200 0.288 0.000 0.831 428 S HN 0.513 nan 8.310 nan 0.000 0.499 429 P HA 0.044 nan 4.420 nan 0.000 0.258 429 P C -0.549 176.838 177.300 0.145 0.000 1.172 429 P CA 0.721 63.856 63.100 0.058 0.000 0.762 429 P CB -0.039 31.697 31.700 0.058 0.000 0.764 430 H N 1.640 120.726 119.070 0.027 0.000 2.933 430 H HA 0.583 5.139 4.556 0.000 0.000 0.310 430 H C -1.493 173.917 175.328 0.137 0.000 1.351 430 H CA -0.987 55.081 56.048 0.034 0.000 1.137 430 H CB 0.784 30.501 29.762 -0.074 0.000 1.853 430 H HN 0.538 nan 8.280 nan 0.000 0.539 431 W N 0.716 122.066 121.300 0.082 0.000 2.819 431 W HA 0.513 5.173 4.660 0.000 0.000 0.337 431 W C -1.383 175.186 176.519 0.083 0.000 1.077 431 W CA -0.980 56.371 57.345 0.010 0.000 1.226 431 W CB 0.949 30.378 29.460 -0.052 0.000 1.419 431 W HN 0.326 nan 8.180 nan 0.000 0.502 432 N N 2.740 121.541 118.700 0.169 0.000 2.452 432 N HA -0.003 4.737 4.740 0.000 0.000 0.266 432 N C 0.938 176.424 175.510 -0.040 0.000 1.175 432 N CA 0.098 53.135 53.050 -0.022 0.000 0.945 432 N CB 2.086 40.563 38.487 -0.016 0.000 1.063 432 N HN 0.519 nan 8.380 nan 0.000 0.472 433 V N 2.477 122.185 119.914 -0.342 0.000 2.379 433 V HA -0.192 3.928 4.120 0.000 0.000 0.245 433 V C 1.426 177.357 176.094 -0.273 0.000 1.044 433 V CA 1.584 63.701 62.300 -0.304 0.000 1.036 433 V CB -0.311 31.031 31.823 -0.803 0.000 0.664 433 V HN 0.744 nan 8.190 nan 0.000 0.453 434 N N -0.628 117.833 118.700 -0.399 0.000 2.241 434 N HA 0.476 5.217 4.740 0.000 0.000 0.238 434 N C -0.376 174.990 175.510 -0.240 0.000 1.244 434 N CA 0.611 53.494 53.050 -0.278 0.000 0.880 434 N CB 1.015 39.335 38.487 -0.278 0.000 1.179 434 N HN 0.400 nan 8.380 nan 0.000 0.513 435 A N -0.323 122.345 122.820 -0.253 0.000 2.610 435 A HA 0.557 4.877 4.320 0.000 0.000 0.291 435 A C -1.463 175.959 177.584 -0.270 0.000 1.086 435 A CA -0.709 51.166 52.037 -0.271 0.000 0.677 435 A CB 0.953 19.822 19.000 -0.217 0.000 1.278 435 A HN 0.247 nan 8.150 nan 0.000 0.414 436 H N 0.288 119.308 119.070 -0.083 0.000 2.551 436 H HA 0.575 5.132 4.556 0.001 0.000 0.358 436 H C -0.200 175.065 175.328 -0.105 0.000 1.151 436 H CA 0.188 56.186 56.048 -0.083 0.000 1.374 436 H CB 1.728 31.456 29.762 -0.057 0.000 1.473 436 H HN 0.505 nan 8.280 nan 0.000 0.574 437 S N 1.480 117.190 115.700 0.015 0.000 2.498 437 S HA 0.354 4.824 4.470 0.000 0.000 0.317 437 S C -0.750 173.773 174.600 -0.128 0.000 1.090 437 S CA -0.772 57.386 58.200 -0.071 0.000 1.089 437 S CB 0.216 63.358 63.200 -0.097 0.000 0.997 437 S HN 0.336 nan 8.310 nan 0.000 0.470 438 V N 6.207 126.069 119.914 -0.088 0.000 2.333 438 V HA 0.416 4.536 4.120 0.000 0.000 0.274 438 V C -0.234 175.709 176.094 -0.251 0.000 1.028 438 V CA -0.676 61.514 62.300 -0.183 0.000 0.851 438 V CB 1.135 32.919 31.823 -0.066 0.000 1.000 438 V HN 0.697 nan 8.190 nan 0.000 0.456 439 V N 5.538 125.139 119.914 -0.522 0.000 2.394 439 V HA 0.359 4.479 4.120 0.000 0.000 0.282 439 V C -0.638 175.301 176.094 -0.257 0.000 1.031 439 V CA -0.738 61.248 62.300 -0.525 0.000 0.881 439 V CB 1.293 32.481 31.823 -1.059 0.000 0.982 439 V HN 0.762 nan 8.190 nan 0.000 0.451 440 Y N 4.597 124.861 120.300 -0.060 0.000 2.331 440 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 440 Y C -0.095 175.926 175.900 0.200 0.000 0.976 440 Y CA -0.860 57.295 58.100 0.091 0.000 1.137 440 Y CB 1.671 40.236 38.460 0.176 0.000 1.172 440 Y HN 0.422 nan 8.280 nan 0.000 0.478 441 V N 9.227 128.957 119.914 -0.307 0.000 2.370 441 V HA 0.005 4.125 4.120 0.000 0.000 0.257 441 V C 1.291 177.127 176.094 -0.430 0.000 1.064 441 V CA 0.391 62.599 62.300 -0.152 0.000 0.975 441 V CB -0.170 31.755 31.823 0.169 0.000 1.067 441 V HN 0.935 nan 8.190 nan 0.000 0.485 442 I N 3.279 123.742 120.570 -0.178 0.000 2.252 442 I HA -0.014 4.156 4.170 0.000 0.000 0.245 442 I C 1.303 177.410 176.117 -0.017 0.000 1.102 442 I CA 1.213 62.508 61.300 -0.008 0.000 1.385 442 I CB 0.016 38.080 38.000 0.106 0.000 1.064 442 I HN 0.576 nan 8.210 nan 0.000 0.414 443 R N -0.870 119.602 120.500 -0.047 0.000 2.687 443 R HA 0.463 4.804 4.340 0.000 0.000 0.265 443 R C -0.377 175.959 176.300 0.060 0.000 1.048 443 R CA 0.149 56.244 56.100 -0.008 0.000 0.884 443 R CB 1.263 31.523 30.300 -0.067 0.000 1.258 443 R HN 0.223 nan 8.270 nan 0.000 0.469 444 G N 1.641 110.507 108.800 0.110 0.000 2.553 444 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 444 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 444 G C -1.158 173.898 174.900 0.259 0.000 1.277 444 G CA 0.147 45.361 45.100 0.191 0.000 0.910 444 G HN 1.142 nan 8.290 nan 0.000 0.576 445 N N -1.663 117.210 118.700 0.288 0.000 3.020 445 N HA 0.866 5.607 4.740 0.000 0.000 0.248 445 N C -0.718 174.694 175.510 -0.163 0.000 1.480 445 N CA 0.100 53.211 53.050 0.101 0.000 0.874 445 N CB 1.498 40.010 38.487 0.041 0.000 1.433 445 N HN 2.413 nan 8.380 nan 0.000 0.530 446 A N 0.076 122.669 122.820 -0.377 0.000 2.590 446 A HA 0.626 4.946 4.320 0.000 0.000 0.296 446 A C -1.583 175.749 177.584 -0.420 0.000 1.050 446 A CA -0.805 50.879 52.037 -0.589 0.000 0.697 446 A CB 1.316 19.436 19.000 -1.467 0.000 1.277 446 A HN 0.893 nan 8.150 nan 0.000 0.411 447 R N 1.441 121.750 120.500 -0.318 0.000 2.221 447 R HA 0.635 4.975 4.340 0.000 0.000 0.327 447 R C -1.399 174.720 176.300 -0.302 0.000 1.033 447 R CA -0.067 55.878 56.100 -0.258 0.000 0.887 447 R CB 0.830 31.030 30.300 -0.167 0.000 1.057 447 R HN 0.546 nan 8.270 nan 0.000 0.455 448 V N 5.120 124.833 119.914 -0.335 0.000 2.555 448 V HA 0.381 4.501 4.120 0.000 0.000 0.302 448 V C -0.557 175.376 176.094 -0.269 0.000 1.038 448 V CA -0.710 61.374 62.300 -0.359 0.000 0.887 448 V CB 1.851 33.315 31.823 -0.599 0.000 0.991 448 V HN 0.822 nan 8.190 nan 0.000 0.434 449 Q N 2.910 122.585 119.800 -0.207 0.000 2.285 449 Q HA 0.660 5.000 4.340 0.000 0.000 0.269 449 Q C -1.599 174.326 176.000 -0.124 0.000 1.030 449 Q CA -0.671 55.041 55.803 -0.152 0.000 0.788 449 Q CB 3.039 31.706 28.738 -0.118 0.000 1.266 449 Q HN 0.544 nan 8.270 nan 0.000 0.438 450 V N 2.490 122.353 119.914 -0.085 0.000 2.459 450 V HA 0.484 4.604 4.120 0.000 0.000 0.295 450 V C -0.393 175.706 176.094 0.009 0.000 1.029 450 V CA -0.719 61.565 62.300 -0.027 0.000 0.874 450 V CB 1.816 33.643 31.823 0.008 0.000 0.985 450 V HN 0.521 nan 8.190 nan 0.000 0.438 451 V N 5.053 124.974 119.914 0.012 0.000 2.444 451 V HA 0.397 4.517 4.120 0.000 0.000 0.294 451 V C 0.135 176.158 176.094 -0.119 0.000 1.022 451 V CA -0.872 61.408 62.300 -0.035 0.000 0.850 451 V CB 1.670 33.450 31.823 -0.071 0.000 0.992 451 V HN 1.076 nan 8.190 nan 0.000 0.426 452 N N 3.970 122.570 118.700 -0.166 0.000 2.332 452 N HA 0.091 4.831 4.740 0.000 0.000 0.282 452 N C 1.046 176.338 175.510 -0.362 0.000 1.288 452 N CA -0.131 52.635 53.050 -0.474 0.000 0.949 452 N CB 0.231 38.578 38.487 -0.232 0.000 1.108 452 N HN 0.653 nan 8.380 nan 0.000 0.542 453 E N -1.198 118.800 120.200 -0.336 0.000 2.481 453 E HA -0.063 4.287 4.350 0.000 0.000 0.195 453 E C -0.115 176.385 176.600 -0.166 0.000 1.047 453 E CA 0.484 56.734 56.400 -0.250 0.000 0.867 453 E CB -0.464 29.105 29.700 -0.217 0.000 0.858 453 E HN 0.511 nan 8.360 nan 0.000 0.513 454 N N 0.900 119.519 118.700 -0.135 0.000 2.392 454 N HA 0.051 4.791 4.740 0.000 0.000 0.177 454 N C 1.071 176.530 175.510 -0.085 0.000 1.066 454 N CA 1.163 54.157 53.050 -0.093 0.000 0.895 454 N CB 0.960 39.406 38.487 -0.068 0.000 0.988 454 N HN 0.463 nan 8.380 nan 0.000 0.457 455 G N 0.710 109.451 108.800 -0.099 0.000 2.154 455 G HA2 -0.163 3.797 3.960 0.000 0.000 0.186 455 G HA3 -0.163 3.797 3.960 0.000 0.000 0.186 455 G C -0.924 173.936 174.900 -0.066 0.000 1.000 455 G CA -0.405 44.646 45.100 -0.082 0.000 0.664 455 G HN 0.196 nan 8.290 nan 0.000 0.513 456 D N 0.867 121.228 120.400 -0.065 0.000 2.233 456 D HA 0.582 5.222 4.640 0.000 0.000 0.240 456 D C 0.517 176.795 176.300 -0.037 0.000 1.074 456 D CA 0.399 54.372 54.000 -0.044 0.000 0.838 456 D CB 1.627 42.406 40.800 -0.035 0.000 1.124 456 D HN 0.539 nan 8.370 nan 0.000 0.475 457 A N 2.901 125.699 122.820 -0.036 0.000 2.457 457 A HA 0.188 4.508 4.320 0.000 0.000 0.298 457 A C 1.512 179.081 177.584 -0.024 0.000 1.288 457 A CA -0.424 51.592 52.037 -0.035 0.000 0.956 457 A CB -0.638 18.334 19.000 -0.048 0.000 1.135 457 A HN 0.702 nan 8.150 nan 0.000 0.535 458 I N 0.716 121.285 120.570 -0.003 0.000 2.876 458 I HA 0.223 4.393 4.170 0.000 0.000 0.264 458 I C 0.148 176.255 176.117 -0.017 0.000 1.204 458 I CA 0.461 61.763 61.300 0.003 0.000 1.485 458 I CB -0.012 38.010 38.000 0.036 0.000 1.103 458 I HN 0.441 nan 8.210 nan 0.000 0.446 459 L N 1.703 122.904 121.223 -0.036 0.000 2.346 459 L HA 0.647 4.988 4.340 0.000 0.000 0.274 459 L C -1.600 175.210 176.870 -0.100 0.000 1.007 459 L CA -0.106 54.690 54.840 -0.074 0.000 0.818 459 L CB 1.617 43.615 42.059 -0.101 0.000 1.284 459 L HN 0.057 nan 8.230 nan 0.000 0.424 460 D N 3.810 124.143 120.400 -0.111 0.000 2.318 460 D HA 0.305 4.945 4.640 0.000 0.000 0.233 460 D C -1.506 174.720 176.300 -0.124 0.000 1.348 460 D CA -0.000 53.929 54.000 -0.117 0.000 0.983 460 D CB 0.899 41.651 40.800 -0.081 0.000 1.416 460 D HN 0.728 nan 8.370 nan 0.000 0.558 461 Q N 1.320 121.018 119.800 -0.171 0.000 2.648 461 Q HA 0.364 4.704 4.340 0.000 0.000 0.300 461 Q C -1.584 174.300 176.000 -0.193 0.000 0.954 461 Q CA -0.570 55.138 55.803 -0.159 0.000 0.757 461 Q CB 1.844 30.486 28.738 -0.160 0.000 1.482 461 Q HN 0.124 nan 8.270 nan 0.000 0.437 462 E N 1.951 122.058 120.200 -0.154 0.000 2.346 462 E HA 0.261 4.611 4.350 0.000 0.000 0.239 462 E C -0.762 175.760 176.600 -0.130 0.000 0.943 462 E CA -0.227 56.081 56.400 -0.154 0.000 0.751 462 E CB 1.314 30.954 29.700 -0.101 0.000 1.241 462 E HN 0.527 nan 8.360 nan 0.000 0.423 463 V N 1.128 120.929 119.914 -0.188 0.000 3.003 463 V HA 0.459 4.579 4.120 0.000 0.000 0.305 463 V C -0.008 176.094 176.094 0.015 0.000 1.078 463 V CA -0.444 61.797 62.300 -0.097 0.000 1.083 463 V CB 1.442 33.163 31.823 -0.169 0.000 1.039 463 V HN 0.439 nan 8.190 nan 0.000 0.481 464 Q N 0.800 120.655 119.800 0.092 0.000 2.421 464 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 464 Q C -0.844 175.228 176.000 0.119 0.000 1.085 464 Q CA -0.737 55.126 55.803 0.100 0.000 0.807 464 Q CB 2.207 30.991 28.738 0.076 0.000 1.405 464 Q HN 0.948 nan 8.270 nan 0.000 0.419 465 Q N -0.094 119.767 119.800 0.102 0.000 2.368 465 Q HA 0.001 4.342 4.340 0.000 0.000 0.331 465 Q C 0.639 176.669 176.000 0.049 0.000 1.086 465 Q CA 1.973 57.812 55.803 0.059 0.000 1.031 465 Q CB 0.023 28.799 28.738 0.063 0.000 1.125 465 Q HN 0.944 nan 8.270 nan 0.000 0.389 466 G N 2.754 111.522 108.800 -0.053 0.000 2.199 466 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 466 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 466 G C 0.071 175.122 174.900 0.252 0.000 0.982 466 G CA 0.410 45.553 45.100 0.072 0.000 0.632 466 G HN 0.633 nan 8.290 nan 0.000 0.529 467 Q N -0.570 119.341 119.800 0.183 0.000 2.382 467 Q HA 0.715 5.055 4.340 0.000 0.000 0.229 467 Q C -0.154 176.058 176.000 0.353 0.000 1.006 467 Q CA -0.192 55.816 55.803 0.340 0.000 0.916 467 Q CB 1.750 30.642 28.738 0.257 0.000 1.235 467 Q HN 0.470 nan 8.270 nan 0.000 0.512 468 L N 2.292 123.757 121.223 0.403 0.000 2.408 468 L HA 0.611 4.951 4.340 0.000 0.000 0.268 468 L C -1.573 175.401 176.870 0.173 0.000 0.986 468 L CA -0.706 54.215 54.840 0.136 0.000 0.820 468 L CB 1.023 42.846 42.059 -0.394 0.000 1.303 468 L HN 0.649 nan 8.230 nan 0.000 0.411 469 F N 3.159 123.068 119.950 -0.068 0.000 2.650 469 F HA 0.766 5.293 4.527 0.000 0.000 0.320 469 F C -1.393 174.293 175.800 -0.189 0.000 1.091 469 F CA -1.250 56.676 58.000 -0.123 0.000 0.962 469 F CB 1.140 40.098 39.000 -0.070 0.000 1.363 469 F HN 0.168 nan 8.300 nan 0.000 0.482 470 I N 2.007 122.511 120.570 -0.110 0.000 2.465 470 I HA 0.497 4.667 4.170 0.000 0.000 0.291 470 I C -1.197 174.872 176.117 -0.078 0.000 1.014 470 I CA -1.105 60.058 61.300 -0.229 0.000 1.093 470 I CB 2.169 39.959 38.000 -0.351 0.000 1.267 470 I HN 0.482 nan 8.210 nan 0.000 0.431 471 V N 8.338 128.193 119.914 -0.098 0.000 2.313 471 V HA 0.344 4.464 4.120 0.000 0.000 0.278 471 V C -2.250 173.801 176.094 -0.072 0.000 1.017 471 V CA -1.779 60.493 62.300 -0.047 0.000 0.823 471 V CB 1.015 32.830 31.823 -0.014 0.000 1.010 471 V HN 0.529 nan 8.190 nan 0.000 0.443 472 P HA 0.121 nan 4.420 nan 0.000 0.274 472 P C -0.219 177.137 177.300 0.093 0.000 1.231 472 P CA -0.452 62.608 63.100 -0.068 0.000 0.790 472 P CB 0.470 31.858 31.700 -0.520 0.000 0.951 473 Q N 2.337 122.274 119.800 0.227 0.000 2.485 473 Q HA -0.219 4.121 4.340 0.000 0.000 0.348 473 Q C 0.356 176.462 176.000 0.176 0.000 1.097 473 Q CA 1.271 57.071 55.803 -0.005 0.000 1.079 473 Q CB -0.681 27.889 28.738 -0.281 0.000 1.108 473 Q HN 0.517 nan 8.270 nan 0.000 0.400 474 N N 0.961 119.775 118.700 0.190 0.000 2.955 474 N HA -0.231 4.509 4.740 0.000 0.000 0.230 474 N C -1.032 174.556 175.510 0.130 0.000 0.891 474 N CA 0.668 53.827 53.050 0.181 0.000 1.002 474 N CB -0.835 37.679 38.487 0.044 0.000 1.063 474 N HN 0.624 nan 8.380 nan 0.000 0.601 475 H N 0.308 119.391 119.070 0.020 0.000 2.652 475 H HA 0.387 4.943 4.556 0.001 0.000 0.349 475 H C 1.046 176.375 175.328 0.000 0.000 1.099 475 H CA 0.914 56.952 56.048 -0.017 0.000 1.417 475 H CB 0.697 30.451 29.762 -0.014 0.000 1.457 475 H HN 0.240 nan 8.280 nan 0.000 0.568 476 G N 1.516 110.334 108.800 0.030 0.000 2.406 476 G HA2 0.397 4.357 3.960 0.000 0.000 0.251 476 G HA3 0.397 4.357 3.960 0.000 0.000 0.251 476 G C -0.750 174.095 174.900 -0.091 0.000 1.271 476 G CA -0.252 44.841 45.100 -0.012 0.000 0.859 476 G HN 0.541 nan 8.290 nan 0.000 0.540 477 V N 3.932 123.691 119.914 -0.258 0.000 2.789 477 V HA 0.784 4.904 4.120 0.000 0.000 0.311 477 V C -0.879 174.989 176.094 -0.375 0.000 1.073 477 V CA -1.055 61.046 62.300 -0.332 0.000 0.921 477 V CB 1.870 33.458 31.823 -0.390 0.000 1.009 477 V HN 0.724 nan 8.190 nan 0.000 0.426 478 I N 4.704 125.129 120.570 -0.242 0.000 2.619 478 I HA 0.613 4.783 4.170 0.000 0.000 0.292 478 I C -1.079 174.928 176.117 -0.182 0.000 1.100 478 I CA -0.280 60.916 61.300 -0.175 0.000 1.043 478 I CB 2.120 40.057 38.000 -0.104 0.000 1.239 478 I HN 0.759 nan 8.210 nan 0.000 0.420 479 Q N 6.196 125.900 119.800 -0.161 0.000 2.305 479 Q HA 0.407 4.747 4.340 0.000 0.000 0.271 479 Q C -1.523 174.353 176.000 -0.207 0.000 1.046 479 Q CA -0.625 55.047 55.803 -0.218 0.000 0.798 479 Q CB 2.679 31.293 28.738 -0.207 0.000 1.286 479 Q HN 0.531 nan 8.270 nan 0.000 0.435 480 Q N 1.609 121.272 119.800 -0.229 0.000 2.330 480 Q HA 0.726 5.066 4.340 0.000 0.000 0.269 480 Q C -1.321 174.566 176.000 -0.188 0.000 1.022 480 Q CA -0.555 55.152 55.803 -0.159 0.000 0.796 480 Q CB 1.657 30.343 28.738 -0.087 0.000 1.271 480 Q HN 0.776 nan 8.270 nan 0.000 0.450 481 A N 2.910 125.687 122.820 -0.072 0.000 2.445 481 A HA 0.558 4.879 4.320 0.000 0.000 0.242 481 A C 0.637 178.250 177.584 0.049 0.000 1.075 481 A CA 0.397 52.453 52.037 0.032 0.000 0.777 481 A CB 0.357 19.554 19.000 0.329 0.000 1.013 481 A HN 0.939 nan 8.150 nan 0.000 0.493 482 G N -0.126 108.706 108.800 0.052 0.000 2.441 482 G HA2 0.024 3.985 3.960 0.000 0.000 0.258 482 G HA3 0.024 3.985 3.960 0.000 0.000 0.258 482 G C 0.872 175.838 174.900 0.109 0.000 1.487 482 G CA 0.222 45.358 45.100 0.059 0.000 1.058 482 G HN 0.826 nan 8.290 nan 0.000 0.552 483 N N -1.138 117.619 118.700 0.097 0.000 2.415 483 N HA -0.053 4.687 4.740 0.000 0.000 0.176 483 N C 1.791 177.383 175.510 0.136 0.000 1.042 483 N CA 0.410 53.523 53.050 0.105 0.000 0.902 483 N CB 0.257 38.788 38.487 0.075 0.000 0.986 483 N HN 0.344 nan 8.380 nan 0.000 0.447 484 Q N -0.000 119.889 119.800 0.148 0.000 2.280 484 Q HA 0.295 4.635 4.340 0.000 0.000 0.201 484 Q C 0.816 176.971 176.000 0.257 0.000 0.890 484 Q CA 0.119 56.028 55.803 0.176 0.000 0.947 484 Q CB 0.748 29.569 28.738 0.139 0.000 1.081 484 Q HN 0.286 nan 8.270 nan 0.000 0.502 485 G N 1.033 110.011 108.800 0.297 0.000 2.584 485 G HA2 -0.202 3.759 3.960 0.000 0.000 0.229 485 G HA3 -0.202 3.759 3.960 0.000 0.000 0.229 485 G C -0.975 174.188 174.900 0.439 0.000 1.320 485 G CA -0.295 45.060 45.100 0.425 0.000 0.891 485 G HN 0.314 nan 8.290 nan 0.000 0.573 486 F N 1.283 121.372 119.950 0.231 0.000 2.911 486 F HA 0.525 5.052 4.527 0.000 0.000 0.349 486 F C -1.043 174.856 175.800 0.165 0.000 1.222 486 F CA -0.705 57.409 58.000 0.190 0.000 1.164 486 F CB 1.023 40.177 39.000 0.256 0.000 1.454 486 F HN 0.621 nan 8.300 nan 0.000 0.616 487 E N 6.359 126.294 120.200 -0.442 0.000 2.187 487 E HA 0.508 4.859 4.350 0.000 0.000 0.268 487 E C -1.599 174.692 176.600 -0.514 0.000 0.896 487 E CA -0.893 55.185 56.400 -0.536 0.000 0.766 487 E CB 2.629 32.007 29.700 -0.536 0.000 1.142 487 E HN 0.535 nan 8.360 nan 0.000 0.408 488 Y N 0.134 120.164 120.300 -0.451 0.000 2.609 488 Y HA 0.693 5.244 4.550 0.000 0.000 0.342 488 Y C -1.540 174.305 175.900 -0.092 0.000 1.058 488 Y CA -1.756 56.178 58.100 -0.276 0.000 1.055 488 Y CB 1.220 39.489 38.460 -0.318 0.000 1.292 488 Y HN 0.481 nan 8.280 nan 0.000 0.476 489 F N 1.855 121.790 119.950 -0.025 0.000 2.493 489 F HA 0.891 5.418 4.527 0.001 0.000 0.329 489 F C -1.027 174.833 175.800 0.101 0.000 1.126 489 F CA -0.962 56.928 58.000 -0.184 0.000 0.937 489 F CB 1.325 39.990 39.000 -0.560 0.000 1.146 489 F HN 0.911 nan 8.300 nan 0.000 0.442 490 A N 6.221 128.667 122.820 -0.624 0.000 2.342 490 A HA 0.657 4.977 4.320 0.000 0.000 0.323 490 A C -2.007 175.145 177.584 -0.720 0.000 1.125 490 A CA -0.540 51.227 52.037 -0.449 0.000 0.785 490 A CB 0.700 19.617 19.000 -0.138 0.000 1.221 490 A HN 0.817 nan 8.150 nan 0.000 0.463 491 F N 3.172 122.794 119.950 -0.547 0.000 2.426 491 F HA 0.547 5.074 4.527 0.001 0.000 0.348 491 F C -0.194 175.471 175.800 -0.224 0.000 1.124 491 F CA -0.470 57.316 58.000 -0.356 0.000 1.008 491 F CB 1.280 40.200 39.000 -0.132 0.000 1.139 491 F HN 0.411 nan 8.300 nan 0.000 0.452 492 K N 3.912 123.956 120.400 -0.594 0.000 2.182 492 K HA 0.263 4.584 4.320 0.000 0.000 0.262 492 K C 0.215 176.432 176.600 -0.640 0.000 0.957 492 K CA -0.460 55.559 56.287 -0.445 0.000 0.842 492 K CB 1.653 33.979 32.500 -0.290 0.000 1.099 492 K HN 0.702 nan 8.250 nan 0.000 0.438 493 T N -1.196 113.099 114.554 -0.433 0.000 3.287 493 T HA 0.172 4.522 4.350 0.000 0.000 0.253 493 T C 0.047 174.543 174.700 -0.340 0.000 0.975 493 T CA -0.280 61.510 62.100 -0.516 0.000 0.912 493 T CB -0.217 68.514 68.868 -0.228 0.000 1.071 493 T HN 0.549 nan 8.240 nan 0.000 0.578 494 E N 0.505 120.535 120.200 -0.284 0.000 2.412 494 E HA 0.339 4.689 4.350 0.000 0.000 0.279 494 E C -1.255 175.261 176.600 -0.141 0.000 0.984 494 E CA -0.767 55.534 56.400 -0.165 0.000 0.788 494 E CB 1.485 31.106 29.700 -0.131 0.000 1.277 494 E HN 0.262 nan 8.360 nan 0.000 0.455 495 E N 1.772 121.925 120.200 -0.078 0.000 2.413 495 E HA 0.047 4.397 4.350 0.000 0.000 0.263 495 E C -0.545 176.046 176.600 -0.016 0.000 1.015 495 E CA 0.102 56.471 56.400 -0.052 0.000 0.916 495 E CB 0.209 29.893 29.700 -0.026 0.000 0.947 495 E HN 0.547 nan 8.360 nan 0.000 0.440 496 N N 1.155 119.852 118.700 -0.006 0.000 2.686 496 N HA -0.219 4.521 4.740 0.000 0.000 0.261 496 N C -0.972 174.622 175.510 0.141 0.000 1.001 496 N CA 0.955 54.049 53.050 0.074 0.000 0.764 496 N CB -1.388 37.162 38.487 0.106 0.000 0.898 496 N HN 0.525 nan 8.380 nan 0.000 0.544 497 A N 0.443 123.289 122.820 0.045 0.000 2.462 497 A HA 0.540 4.860 4.320 0.000 0.000 0.243 497 A C 0.375 178.030 177.584 0.119 0.000 1.076 497 A CA 0.013 52.049 52.037 -0.002 0.000 0.773 497 A CB 0.121 19.058 19.000 -0.104 0.000 1.010 497 A HN 0.488 nan 8.150 nan 0.000 0.493 498 F N 0.358 120.266 119.950 -0.071 0.000 2.662 498 F HA 0.788 5.316 4.527 0.000 0.000 0.312 498 F C -0.737 174.982 175.800 -0.135 0.000 1.113 498 F CA -1.434 56.513 58.000 -0.088 0.000 0.951 498 F CB 1.169 40.124 39.000 -0.074 0.000 1.344 498 F HN 0.683 nan 8.300 nan 0.000 0.462 499 I N 0.265 120.840 120.570 0.009 0.000 2.957 499 I HA 0.634 4.804 4.170 0.000 0.000 0.310 499 I C -1.504 174.468 176.117 -0.241 0.000 1.063 499 I CA -0.839 60.336 61.300 -0.208 0.000 1.033 499 I CB 2.208 40.065 38.000 -0.239 0.000 1.230 499 I HN 0.692 nan 8.210 nan 0.000 0.447 500 N N 2.395 120.693 118.700 -0.670 0.000 2.372 500 N HA 0.411 5.151 4.740 0.000 0.000 0.285 500 N C -0.990 174.237 175.510 -0.473 0.000 1.008 500 N CA -0.175 52.426 53.050 -0.748 0.000 0.880 500 N CB 2.083 39.624 38.487 -1.577 0.000 1.239 500 N HN 0.869 nan 8.380 nan 0.000 0.484 501 T N 0.583 115.064 114.554 -0.121 0.000 2.928 501 T HA 0.368 4.718 4.350 0.000 0.000 0.284 501 T C 1.164 175.973 174.700 0.181 0.000 1.008 501 T CA -0.626 61.524 62.100 0.083 0.000 1.057 501 T CB 1.277 70.209 68.868 0.106 0.000 1.018 501 T HN 0.173 nan 8.240 nan 0.000 0.493 502 L N 0.541 121.905 121.223 0.235 0.000 2.515 502 L HA 0.499 4.839 4.340 0.000 0.000 0.223 502 L C 1.208 178.198 176.870 0.200 0.000 1.079 502 L CA 0.328 55.347 54.840 0.299 0.000 0.857 502 L CB -0.999 41.215 42.059 0.257 0.000 1.050 502 L HN 0.982 nan 8.230 nan 0.000 0.476 503 A N -1.418 121.490 122.820 0.146 0.000 2.355 503 A HA 0.763 5.083 4.320 0.000 0.000 0.317 503 A C 0.297 177.932 177.584 0.086 0.000 1.094 503 A CA 0.154 52.247 52.037 0.095 0.000 0.764 503 A CB 1.276 20.325 19.000 0.082 0.000 1.230 503 A HN 0.384 nan 8.150 nan 0.000 0.448 504 G N 0.710 109.542 108.800 0.053 0.000 2.362 504 G HA2 -0.049 3.911 3.960 0.000 0.000 0.517 504 G HA3 -0.049 3.911 3.960 0.000 0.000 0.517 504 G C 0.293 175.219 174.900 0.044 0.000 1.256 504 G CA -0.047 45.085 45.100 0.054 0.000 1.027 504 G HN 0.792 nan 8.290 nan 0.000 0.491 505 R N -0.976 119.553 120.500 0.049 0.000 2.280 505 R HA 0.165 4.505 4.340 0.000 0.000 0.207 505 R C 2.122 178.448 176.300 0.042 0.000 1.043 505 R CA 1.554 57.685 56.100 0.053 0.000 1.006 505 R CB -0.091 30.238 30.300 0.050 0.000 0.885 505 R HN 0.420 nan 8.270 nan 0.000 0.467 506 T N -0.389 114.189 114.554 0.040 0.000 3.084 506 T HA 0.083 4.433 4.350 0.000 0.000 0.270 506 T C 0.065 174.793 174.700 0.046 0.000 1.008 506 T CA -0.097 62.023 62.100 0.034 0.000 0.900 506 T CB 0.216 69.099 68.868 0.024 0.000 1.084 506 T HN 0.273 nan 8.240 nan 0.000 0.538 507 S N 0.513 116.247 115.700 0.056 0.000 2.584 507 S HA 0.172 4.642 4.470 0.000 0.000 0.270 507 S C 1.221 175.893 174.600 0.119 0.000 1.346 507 S CA -0.636 57.626 58.200 0.102 0.000 1.018 507 S CB 0.171 63.428 63.200 0.096 0.000 0.899 507 S HN 0.376 nan 8.310 nan 0.000 0.542 508 F N 2.560 122.554 119.950 0.073 0.000 2.120 508 F HA -0.146 4.381 4.527 0.000 0.000 0.300 508 F C 1.538 177.394 175.800 0.093 0.000 1.095 508 F CA 1.651 59.724 58.000 0.122 0.000 1.249 508 F CB -0.616 38.536 39.000 0.253 0.000 0.995 508 F HN 0.561 nan 8.300 nan 0.000 0.480 509 L N 0.579 121.438 121.223 -0.607 0.000 2.042 509 L HA -0.216 4.124 4.340 0.000 0.000 0.210 509 L C 2.717 179.360 176.870 -0.378 0.000 1.076 509 L CA 1.673 56.139 54.840 -0.622 0.000 0.749 509 L CB -0.845 41.023 42.059 -0.317 0.000 0.893 509 L HN 0.123 nan 8.230 nan 0.000 0.432 510 R N 0.140 120.491 120.500 -0.248 0.000 2.193 510 R HA -0.092 4.249 4.340 0.000 0.000 0.229 510 R C 2.257 178.483 176.300 -0.123 0.000 1.110 510 R CA 1.109 57.089 56.100 -0.199 0.000 0.988 510 R CB -0.440 29.791 30.300 -0.116 0.000 0.871 510 R HN 0.375 nan 8.270 nan 0.000 0.458 511 A N 1.132 123.880 122.820 -0.120 0.000 2.119 511 A HA 0.065 4.385 4.320 0.000 0.000 0.216 511 A C 1.017 178.562 177.584 -0.065 0.000 1.152 511 A CA 0.453 52.460 52.037 -0.051 0.000 0.708 511 A CB -0.032 18.982 19.000 0.023 0.000 0.805 511 A HN 0.078 nan 8.150 nan 0.000 0.460 512 L N 0.096 121.232 121.223 -0.146 0.000 2.343 512 L HA 0.381 4.722 4.340 0.000 0.000 0.275 512 L C -2.465 174.366 176.870 -0.064 0.000 1.056 512 L CA -2.454 52.326 54.840 -0.100 0.000 0.804 512 L CB 0.804 42.775 42.059 -0.147 0.000 1.203 512 L HN -0.087 nan 8.230 nan 0.000 0.440 513 P HA -0.034 nan 4.420 nan 0.000 0.267 513 P C -0.182 177.111 177.300 -0.012 0.000 1.201 513 P CA -0.027 63.069 63.100 -0.008 0.000 0.775 513 P CB 0.549 32.250 31.700 0.002 0.000 0.854 514 D N 1.290 121.691 120.400 0.003 0.000 2.123 514 D HA -0.175 4.465 4.640 0.000 0.000 0.196 514 D C 1.526 177.835 176.300 0.014 0.000 0.992 514 D CA 1.539 55.544 54.000 0.007 0.000 0.833 514 D CB -0.204 40.614 40.800 0.030 0.000 0.954 514 D HN 0.574 nan 8.370 nan 0.000 0.455 515 E N 0.025 120.233 120.200 0.014 0.000 2.208 515 E HA -0.103 4.247 4.350 0.000 0.000 0.193 515 E C 2.243 178.849 176.600 0.009 0.000 0.988 515 E CA 0.463 56.871 56.400 0.014 0.000 0.828 515 E CB 0.177 29.884 29.700 0.011 0.000 0.763 515 E HN 0.220 nan 8.360 nan 0.000 0.478 516 V N -0.238 119.677 119.914 0.003 0.000 2.515 516 V HA -0.181 3.939 4.120 0.000 0.000 0.250 516 V C 1.952 178.047 176.094 0.001 0.000 1.058 516 V CA 1.261 63.557 62.300 -0.006 0.000 1.064 516 V CB -0.387 31.431 31.823 -0.008 0.000 0.675 516 V HN 0.201 nan 8.190 nan 0.000 0.461 517 L N 0.494 121.742 121.223 0.041 0.000 2.083 517 L HA -0.050 4.290 4.340 0.000 0.000 0.209 517 L C 2.991 179.977 176.870 0.194 0.000 1.083 517 L CA 1.698 56.637 54.840 0.167 0.000 0.752 517 L CB -0.831 41.292 42.059 0.106 0.000 0.899 517 L HN 0.481 nan 8.230 nan 0.000 0.433 518 A N 0.301 123.175 122.820 0.090 0.000 1.873 518 A HA -0.211 4.109 4.320 0.000 0.000 0.215 518 A C 1.991 179.607 177.584 0.054 0.000 1.186 518 A CA 2.064 54.146 52.037 0.076 0.000 0.616 518 A CB -0.707 18.318 19.000 0.042 0.000 0.823 518 A HN 0.435 nan 8.150 nan 0.000 0.442 519 N N 0.140 118.849 118.700 0.015 0.000 2.166 519 N HA -0.022 4.718 4.740 0.000 0.000 0.186 519 N C 1.808 177.279 175.510 -0.066 0.000 1.019 519 N CA 1.331 54.371 53.050 -0.017 0.000 0.856 519 N CB -0.256 38.216 38.487 -0.024 0.000 0.993 519 N HN 0.479 nan 8.380 nan 0.000 0.426 520 A N -0.361 122.374 122.820 -0.142 0.000 1.930 520 A HA -0.095 4.225 4.320 0.000 0.000 0.217 520 A C 1.066 178.399 177.584 -0.418 0.000 1.175 520 A CA 1.239 53.056 52.037 -0.367 0.000 0.627 520 A CB -0.427 18.180 19.000 -0.656 0.000 0.815 520 A HN 0.390 nan 8.150 nan 0.000 0.443 521 Y N -1.192 119.116 120.300 0.012 0.000 2.445 521 Y HA 0.269 4.820 4.550 0.001 0.000 0.247 521 Y C 0.074 175.977 175.900 0.005 0.000 1.129 521 Y CA -0.083 58.024 58.100 0.011 0.000 1.251 521 Y CB -0.049 38.419 38.460 0.012 0.000 1.176 521 Y HN 0.441 nan 8.280 nan 0.000 0.522 522 Q N 1.107 120.968 119.800 0.101 0.000 2.443 522 Q HA -0.185 4.156 4.340 0.000 0.000 0.362 522 Q C -0.626 175.420 176.000 0.077 0.000 1.423 522 Q CA 0.930 56.771 55.803 0.064 0.000 1.037 522 Q CB -2.077 26.686 28.738 0.042 0.000 1.208 522 Q HN 0.674 nan 8.270 nan 0.000 0.334 523 I N -3.545 117.071 120.570 0.077 0.000 3.279 523 I HA 0.722 4.892 4.170 0.000 0.000 0.315 523 I C 0.105 176.249 176.117 0.044 0.000 1.225 523 I CA -1.285 60.050 61.300 0.057 0.000 0.947 523 I CB 1.957 39.993 38.000 0.060 0.000 1.293 523 I HN 0.163 nan 8.210 nan 0.000 0.468 524 S N 1.107 116.826 115.700 0.031 0.000 2.603 524 S HA 0.373 4.843 4.470 0.000 0.000 0.268 524 S C 0.812 175.428 174.600 0.028 0.000 1.317 524 S CA -0.513 57.703 58.200 0.026 0.000 1.012 524 S CB 1.497 64.710 63.200 0.021 0.000 0.926 524 S HN 0.748 nan 8.310 nan 0.000 0.539 525 R N 1.344 121.860 120.500 0.027 0.000 2.119 525 R HA -0.197 4.143 4.340 0.000 0.000 0.246 525 R C 2.381 178.700 176.300 0.031 0.000 1.146 525 R CA 2.162 58.279 56.100 0.029 0.000 0.962 525 R CB -0.734 29.583 30.300 0.027 0.000 0.863 525 R HN 0.975 nan 8.270 nan 0.000 0.442 526 E N 0.151 120.368 120.200 0.028 0.000 2.072 526 E HA -0.203 4.147 4.350 0.000 0.000 0.190 526 E C 1.781 178.396 176.600 0.025 0.000 0.982 526 E CA 1.309 57.728 56.400 0.032 0.000 0.803 526 E CB -0.340 29.377 29.700 0.027 0.000 0.755 526 E HN 0.341 nan 8.360 nan 0.000 0.453 527 Q N -0.029 119.781 119.800 0.016 0.000 2.226 527 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 527 Q C 2.165 178.156 176.000 -0.014 0.000 0.975 527 Q CA 1.497 57.302 55.803 0.002 0.000 0.866 527 Q CB -0.231 28.509 28.738 0.003 0.000 0.915 527 Q HN 0.523 nan 8.270 nan 0.000 0.440 528 A N 0.915 123.733 122.820 -0.004 0.000 1.898 528 A HA -0.170 4.150 4.320 0.000 0.000 0.216 528 A C 1.903 179.451 177.584 -0.061 0.000 1.181 528 A CA 1.125 53.148 52.037 -0.024 0.000 0.620 528 A CB -0.316 18.688 19.000 0.007 0.000 0.819 528 A HN 0.220 nan 8.150 nan 0.000 0.442 529 R N -0.651 119.847 120.500 -0.004 0.000 2.152 529 R HA -0.141 4.199 4.340 0.000 0.000 0.232 529 R C 2.353 178.676 176.300 0.038 0.000 1.117 529 R CA 1.538 57.667 56.100 0.048 0.000 0.981 529 R CB -0.245 30.160 30.300 0.174 0.000 0.870 529 R HN 0.679 nan 8.270 nan 0.000 0.451 530 Q N 0.339 120.146 119.800 0.012 0.000 2.083 530 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 530 Q C 2.167 178.140 176.000 -0.046 0.000 0.969 530 Q CA 0.953 56.762 55.803 0.010 0.000 0.838 530 Q CB 0.047 28.789 28.738 0.005 0.000 0.900 530 Q HN 0.321 nan 8.270 nan 0.000 0.436 531 L N 0.664 121.830 121.223 -0.095 0.000 1.989 531 L HA -0.272 4.069 4.340 0.000 0.000 0.211 531 L C 2.345 179.094 176.870 -0.201 0.000 1.071 531 L CA 1.476 56.232 54.840 -0.140 0.000 0.749 531 L CB -0.432 41.520 42.059 -0.178 0.000 0.890 531 L HN 0.168 nan 8.230 nan 0.000 0.431 532 K N -0.669 119.529 120.400 -0.336 0.000 1.991 532 K HA -0.203 4.118 4.320 0.000 0.000 0.212 532 K C 1.769 178.033 176.600 -0.559 0.000 1.049 532 K CA 1.917 57.822 56.287 -0.635 0.000 0.932 532 K CB -0.220 31.556 32.500 -1.205 0.000 0.717 532 K HN 0.249 nan 8.250 nan 0.000 0.441 533 Y N -0.395 119.895 120.300 -0.015 0.000 2.430 533 Y HA 0.151 4.701 4.550 0.000 0.000 0.248 533 Y C 1.372 177.269 175.900 -0.005 0.000 1.108 533 Y CA -0.321 57.774 58.100 -0.009 0.000 1.264 533 Y CB -0.079 38.376 38.460 -0.009 0.000 1.172 533 Y HN 0.024 nan 8.280 nan 0.000 0.520 534 N N 0.982 119.739 118.700 0.095 0.000 2.364 534 N HA -0.122 4.619 4.740 0.000 0.000 0.183 534 N C 0.743 176.285 175.510 0.054 0.000 1.022 534 N CA 0.753 53.842 53.050 0.066 0.000 0.883 534 N CB -0.068 38.439 38.487 0.033 0.000 0.965 534 N HN 0.093 nan 8.380 nan 0.000 0.438 535 R N 0.914 121.442 120.500 0.047 0.000 2.295 535 R HA 0.247 4.587 4.340 0.000 0.000 0.324 535 R C -0.696 175.639 176.300 0.058 0.000 0.968 535 R CA -0.046 56.081 56.100 0.046 0.000 0.837 535 R CB 0.601 30.925 30.300 0.040 0.000 1.133 535 R HN 0.007 nan 8.270 nan 0.000 0.450 536 Q N 2.422 122.253 119.800 0.051 0.000 2.241 536 Q HA 0.257 4.598 4.340 0.000 0.000 0.296 536 Q C -0.781 175.238 176.000 0.032 0.000 0.889 536 Q CA -0.084 55.748 55.803 0.050 0.000 1.089 536 Q CB 0.953 29.715 28.738 0.040 0.000 1.195 536 Q HN 0.619 nan 8.270 nan 0.000 0.451 537 E N -1.039 119.183 120.200 0.035 0.000 2.393 537 E HA 0.291 4.642 4.350 0.000 0.000 0.265 537 E C 0.371 176.994 176.600 0.038 0.000 0.941 537 E CA -0.243 56.172 56.400 0.025 0.000 0.801 537 E CB 1.572 31.285 29.700 0.022 0.000 1.313 537 E HN 0.126 nan 8.360 nan 0.000 0.435 538 T N -2.154 112.419 114.554 0.031 0.000 2.990 538 T HA 0.207 4.557 4.350 0.000 0.000 0.237 538 T C 1.540 176.281 174.700 0.068 0.000 1.009 538 T CA 0.372 62.496 62.100 0.040 0.000 1.195 538 T CB 0.027 68.908 68.868 0.022 0.000 0.885 538 T HN 0.406 nan 8.240 nan 0.000 0.424 539 I N 0.489 121.099 120.570 0.067 0.000 4.046 539 I HA 0.428 4.598 4.170 0.000 0.000 0.285 539 I C 0.970 177.187 176.117 0.167 0.000 1.183 539 I CA -0.303 61.068 61.300 0.119 0.000 1.337 539 I CB 0.253 38.294 38.000 0.069 0.000 1.478 539 I HN 0.248 nan 8.210 nan 0.000 0.452 540 A N 3.538 126.409 122.820 0.085 0.000 2.302 540 A HA 0.666 4.986 4.320 0.000 0.000 0.295 540 A C -0.488 177.177 177.584 0.135 0.000 1.235 540 A CA -0.090 52.041 52.037 0.156 0.000 0.876 540 A CB -0.148 18.759 19.000 -0.155 0.000 1.133 540 A HN 0.271 nan 8.150 nan 0.000 0.533 541 L N 3.064 124.420 121.223 0.220 0.000 2.322 541 L HA 0.453 4.793 4.340 0.000 0.000 0.281 541 L C 0.514 177.469 176.870 0.142 0.000 1.014 541 L CA -0.610 54.316 54.840 0.143 0.000 0.815 541 L CB 1.970 44.112 42.059 0.139 0.000 1.247 541 L HN 0.773 nan 8.230 nan 0.000 0.421 542 S N 1.243 116.998 115.700 0.092 0.000 2.562 542 S HA 0.614 5.084 4.470 0.000 0.000 0.275 542 S C -0.180 174.469 174.600 0.082 0.000 1.281 542 S CA -0.605 57.649 58.200 0.090 0.000 1.045 542 S CB 1.997 65.228 63.200 0.053 0.000 0.962 542 S HN 0.660 nan 8.310 nan 0.000 0.503 543 S N 0.000 115.754 115.700 0.090 0.000 2.498 543 S HA 0.000 4.470 4.470 0.000 0.000 0.327 543 S CA 0.000 58.242 58.200 0.070 0.000 1.107 543 S CB 0.000 63.242 63.200 0.069 0.000 0.593 543 S HN 0.000 nan 8.310 nan 0.000 0.517