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 2zpk_1_H DATA FIRST_RESID 2 DATA SEQUENCE IQLVQSGPEV QKPGETVRIS cKASGYTFTT AGMQWVQKMP GKSLKWIGWI DATA SEQUENCE TRSGVPKYAE DFKGRFAFSL ETSASIAYLH LKNEDTATYF cAREGPGFXV DATA SEQUENCE YWGQGTLVTV SAAKTTPPSV YPLAPXXXXX XXXMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.032 176.117 -0.141 0.000 1.063 2 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 2 I CB 0.000 37.588 38.000 -0.686 0.000 1.214 3 Q N 6.000 125.788 119.800 -0.019 0.000 2.331 3 Q HA 0.686 5.025 4.340 -0.002 0.000 0.272 3 Q C -1.599 174.444 176.000 0.072 0.000 1.062 3 Q CA -0.909 54.911 55.803 0.028 0.000 0.806 3 Q CB 3.562 32.315 28.738 0.024 0.000 1.312 3 Q HN 0.479 nan 8.270 nan 0.000 0.431 4 L N 2.479 123.758 121.223 0.094 0.000 2.325 4 L HA 0.615 4.953 4.340 -0.002 0.000 0.281 4 L C -0.784 176.135 176.870 0.081 0.000 1.004 4 L CA -0.968 53.927 54.840 0.091 0.000 0.823 4 L CB 1.751 43.867 42.059 0.095 0.000 1.236 4 L HN 0.284 nan 8.230 nan 0.000 0.415 5 V N 3.415 123.361 119.914 0.052 0.000 2.409 5 V HA 0.366 4.485 4.120 -0.002 0.000 0.291 5 V C -0.134 175.987 176.094 0.045 0.000 1.020 5 V CA -0.620 61.711 62.300 0.051 0.000 0.848 5 V CB 1.775 33.617 31.823 0.032 0.000 0.990 5 V HN 0.760 nan 8.190 nan 0.000 0.430 6 Q N 1.786 121.627 119.800 0.068 0.000 2.193 6 Q HA 0.570 4.909 4.340 -0.002 0.000 0.246 6 Q C 0.289 176.327 176.000 0.064 0.000 0.959 6 Q CA -0.618 55.233 55.803 0.080 0.000 0.904 6 Q CB 1.850 30.658 28.738 0.116 0.000 1.238 6 Q HN 0.880 nan 8.270 nan 0.000 0.469 7 S N -0.296 115.445 115.700 0.069 0.000 2.617 7 S HA 0.427 4.896 4.470 -0.002 0.000 0.259 7 S C 0.512 175.145 174.600 0.054 0.000 1.301 7 S CA -0.574 57.659 58.200 0.055 0.000 0.984 7 S CB 0.466 63.701 63.200 0.059 0.000 0.954 7 S HN 0.706 nan 8.310 nan 0.000 0.572 8 G N 0.349 109.175 108.800 0.043 0.000 2.621 8 G HA2 0.498 4.456 3.960 -0.002 0.000 0.271 8 G HA3 0.498 4.456 3.960 -0.002 0.000 0.271 8 G C -2.563 172.363 174.900 0.042 0.000 1.236 8 G CA -1.554 43.569 45.100 0.038 0.000 0.958 8 G HN 0.651 nan 8.290 nan 0.000 0.512 9 P HA 0.175 nan 4.420 nan 0.000 0.269 9 P C -0.739 176.589 177.300 0.047 0.000 1.209 9 P CA 0.209 63.337 63.100 0.047 0.000 0.776 9 P CB 1.128 32.849 31.700 0.036 0.000 0.876 10 E N 1.080 121.318 120.200 0.064 0.000 2.222 10 E HA 0.442 4.790 4.350 -0.002 0.000 0.267 10 E C -0.873 175.778 176.600 0.085 0.000 0.884 10 E CA -0.980 55.456 56.400 0.061 0.000 0.764 10 E CB 2.520 32.250 29.700 0.051 0.000 1.169 10 E HN 0.132 nan 8.360 nan 0.000 0.413 11 V N 3.414 123.379 119.914 0.084 0.000 2.444 11 V HA 0.319 4.437 4.120 -0.002 0.000 0.294 11 V C -0.314 175.857 176.094 0.128 0.000 1.022 11 V CA -0.683 61.697 62.300 0.133 0.000 0.850 11 V CB 1.581 33.478 31.823 0.124 0.000 0.992 11 V HN 0.499 nan 8.190 nan 0.000 0.426 12 Q N 2.934 122.815 119.800 0.134 0.000 2.456 12 Q HA 0.556 4.895 4.340 -0.002 0.000 0.283 12 Q C -1.065 174.983 176.000 0.081 0.000 1.084 12 Q CA -0.870 54.985 55.803 0.087 0.000 0.801 12 Q CB 3.307 32.071 28.738 0.044 0.000 1.434 12 Q HN 0.605 nan 8.270 nan 0.000 0.419 13 K N 1.482 121.910 120.400 0.047 0.000 2.144 13 K HA 0.428 4.747 4.320 -0.002 0.000 0.270 13 K C -2.305 174.295 176.600 -0.000 0.000 1.005 13 K CA -1.698 54.599 56.287 0.018 0.000 0.932 13 K CB 0.264 32.770 32.500 0.009 0.000 1.021 13 K HN 0.218 nan 8.250 nan 0.000 0.462 14 P HA -0.079 nan 4.420 nan 0.000 0.264 14 P C 0.605 177.890 177.300 -0.024 0.000 1.183 14 P CA 0.808 63.897 63.100 -0.019 0.000 0.763 14 P CB 0.497 32.182 31.700 -0.025 0.000 0.807 15 G N 1.050 109.831 108.800 -0.031 0.000 2.234 15 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.235 15 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.235 15 G C 0.347 175.222 174.900 -0.042 0.000 0.997 15 G CA -0.224 44.853 45.100 -0.037 0.000 0.623 15 G HN 0.511 nan 8.290 nan 0.000 0.514 16 E N 0.471 120.649 120.200 -0.037 0.000 2.869 16 E HA 0.599 4.947 4.350 -0.002 0.000 0.258 16 E C 0.041 176.605 176.600 -0.061 0.000 1.354 16 E CA 0.251 56.627 56.400 -0.039 0.000 1.065 16 E CB 0.336 30.024 29.700 -0.021 0.000 1.215 16 E HN 0.200 nan 8.360 nan 0.000 0.659 17 T N 0.104 114.623 114.554 -0.059 0.000 2.893 17 T HA 0.456 4.804 4.350 -0.002 0.000 0.291 17 T C -0.844 173.812 174.700 -0.073 0.000 1.028 17 T CA -0.550 61.501 62.100 -0.082 0.000 0.995 17 T CB 1.856 70.682 68.868 -0.069 0.000 1.051 17 T HN 0.168 nan 8.240 nan 0.000 0.470 18 V N 2.455 122.303 119.914 -0.109 0.000 2.769 18 V HA 0.795 4.913 4.120 -0.002 0.000 0.312 18 V C -0.947 175.071 176.094 -0.127 0.000 1.061 18 V CA -1.005 61.235 62.300 -0.101 0.000 0.931 18 V CB 1.971 33.729 31.823 -0.109 0.000 1.010 18 V HN 0.824 nan 8.190 nan 0.000 0.433 19 R N 5.606 126.045 120.500 -0.101 0.000 2.532 19 R HA 0.665 5.003 4.340 -0.002 0.000 0.297 19 R C -1.757 174.491 176.300 -0.086 0.000 0.984 19 R CA -0.579 55.433 56.100 -0.146 0.000 0.884 19 R CB 1.555 31.799 30.300 -0.094 0.000 1.182 19 R HN 0.746 nan 8.270 nan 0.000 0.442 20 I N 3.415 123.908 120.570 -0.128 0.000 2.433 20 I HA 0.291 4.460 4.170 -0.002 0.000 0.292 20 I C 0.059 176.215 176.117 0.064 0.000 1.001 20 I CA -0.790 60.497 61.300 -0.021 0.000 1.119 20 I CB 2.184 40.158 38.000 -0.043 0.000 1.289 20 I HN 0.695 nan 8.210 nan 0.000 0.438 21 S N 4.237 119.991 115.700 0.091 0.000 2.651 21 S HA 0.613 5.081 4.470 -0.002 0.000 0.291 21 S C -0.662 173.981 174.600 0.071 0.000 1.141 21 S CA -0.707 57.462 58.200 -0.052 0.000 1.027 21 S CB 1.976 65.093 63.200 -0.139 0.000 1.043 21 S HN 0.769 nan 8.310 nan 0.000 0.530 22 c N 2.637 121.235 118.600 -0.004 0.000 2.660 22 c HA 0.682 5.250 4.570 -0.002 0.000 0.336 22 c C -0.733 173.323 174.090 -0.057 0.000 1.058 22 c CA -0.590 55.752 56.329 0.022 0.000 1.368 22 c CB -0.179 42.328 42.510 -0.005 0.000 1.884 22 c HN 1.059 nan 8.230 nan 0.000 0.454 23 K N 4.360 124.724 120.400 -0.060 0.000 2.248 23 K HA 0.739 5.058 4.320 -0.002 0.000 0.281 23 K C -0.095 176.484 176.600 -0.035 0.000 1.054 23 K CA 0.101 56.331 56.287 -0.094 0.000 0.903 23 K CB 1.095 33.541 32.500 -0.089 0.000 1.077 23 K HN 0.834 nan 8.250 nan 0.000 0.474 24 A N 3.379 126.176 122.820 -0.039 0.000 2.306 24 A HA 0.680 4.999 4.320 -0.002 0.000 0.314 24 A C -0.775 176.759 177.584 -0.082 0.000 1.164 24 A CA -0.366 51.698 52.037 0.046 0.000 0.822 24 A CB 0.592 19.745 19.000 0.256 0.000 1.130 24 A HN 0.901 nan 8.150 nan 0.000 0.496 25 S N 0.078 115.757 115.700 -0.035 0.000 2.607 25 S HA 0.775 5.243 4.470 -0.002 0.000 0.273 25 S C 0.400 174.993 174.600 -0.013 0.000 1.148 25 S CA 0.045 58.192 58.200 -0.088 0.000 0.833 25 S CB 1.250 64.415 63.200 -0.058 0.000 1.130 25 S HN 2.574 nan 8.310 nan 0.000 0.470 26 G N -0.178 108.602 108.800 -0.034 0.000 2.175 26 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.244 26 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.244 26 G C -0.294 174.678 174.900 0.119 0.000 0.982 26 G CA 0.708 45.827 45.100 0.032 0.000 0.641 26 G HN 2.090 nan 8.290 nan 0.000 0.527 27 Y N -2.070 118.208 120.300 -0.037 0.000 2.689 27 Y HA 0.699 5.248 4.550 -0.002 0.000 0.333 27 Y C -0.117 175.796 175.900 0.022 0.000 1.208 27 Y CA -0.828 57.259 58.100 -0.021 0.000 1.055 27 Y CB 0.372 38.806 38.460 -0.044 0.000 1.304 27 Y HN 0.128 nan 8.280 nan 0.000 0.455 28 T N 3.658 118.229 114.554 0.028 0.000 2.738 28 T HA 0.059 4.407 4.350 -0.002 0.000 0.293 28 T C 0.555 175.233 174.700 -0.036 0.000 0.913 28 T CA -0.022 62.061 62.100 -0.029 0.000 1.103 28 T CB -0.056 68.839 68.868 0.045 0.000 0.880 28 T HN 0.640 nan 8.240 nan 0.000 0.526 29 F N 3.956 123.709 119.950 -0.329 0.000 2.115 29 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 29 F C 2.477 178.285 175.800 0.014 0.000 1.092 29 F CA 2.060 59.912 58.000 -0.248 0.000 1.245 29 F CB -0.515 38.366 39.000 -0.198 0.000 0.995 29 F HN 0.616 nan 8.300 nan 0.000 0.481 30 T N -3.645 110.920 114.554 0.019 0.000 3.194 30 T HA 0.009 4.357 4.350 -0.002 0.000 0.251 30 T C 1.470 176.140 174.700 -0.050 0.000 1.132 30 T CA 0.771 62.841 62.100 -0.049 0.000 1.028 30 T CB -0.963 67.930 68.868 0.042 0.000 0.976 30 T HN 0.422 nan 8.240 nan 0.000 0.535 31 T N -1.660 112.892 114.554 -0.004 0.000 3.060 31 T HA 0.649 4.997 4.350 -0.002 0.000 0.249 31 T C 0.527 175.193 174.700 -0.056 0.000 1.079 31 T CA -0.008 62.089 62.100 -0.004 0.000 1.013 31 T CB 0.099 68.995 68.868 0.046 0.000 0.975 31 T HN 0.551 nan 8.240 nan 0.000 0.518 32 A N 0.284 123.051 122.820 -0.089 0.000 2.486 32 A HA 0.798 5.116 4.320 -0.002 0.000 0.300 32 A C 0.291 177.726 177.584 -0.248 0.000 1.048 32 A CA -0.521 51.409 52.037 -0.178 0.000 0.696 32 A CB 1.108 19.983 19.000 -0.207 0.000 1.278 32 A HN 0.436 nan 8.150 nan 0.000 0.405 33 G N 0.078 108.698 108.800 -0.300 0.000 2.594 33 G HA2 0.491 4.450 3.960 -0.002 0.000 0.243 33 G HA3 0.491 4.450 3.960 -0.002 0.000 0.243 33 G C -0.260 174.469 174.900 -0.285 0.000 1.229 33 G CA -0.070 44.840 45.100 -0.316 0.000 0.843 33 G HN 0.793 nan 8.290 nan 0.000 0.578 34 M N 0.717 120.179 119.600 -0.229 0.000 2.311 34 M HA 0.362 4.840 4.480 -0.002 0.000 0.325 34 M C -0.248 175.907 176.300 -0.242 0.000 1.061 34 M CA -0.490 54.652 55.300 -0.264 0.000 0.957 34 M CB 1.839 34.288 32.600 -0.252 0.000 1.646 34 M HN 0.519 nan 8.290 nan 0.000 0.434 35 Q N 2.827 122.451 119.800 -0.292 0.000 2.248 35 Q HA 0.490 4.828 4.340 -0.002 0.000 0.263 35 Q C -1.571 174.198 176.000 -0.384 0.000 1.007 35 Q CA -0.375 55.382 55.803 -0.077 0.000 0.877 35 Q CB 2.020 30.864 28.738 0.177 0.000 1.315 35 Q HN 0.801 nan 8.270 nan 0.000 0.454 36 W N 0.305 121.585 121.300 -0.033 0.000 2.819 36 W HA 0.588 5.247 4.660 -0.002 0.000 0.337 36 W C -0.907 175.660 176.519 0.081 0.000 1.077 36 W CA -0.525 56.820 57.345 -0.000 0.000 1.226 36 W CB 1.686 31.111 29.460 -0.059 0.000 1.419 36 W HN 0.204 nan 8.180 nan 0.000 0.502 37 V N 2.254 122.398 119.914 0.384 0.000 2.760 37 V HA 0.372 4.491 4.120 -0.002 0.000 0.309 37 V C -0.666 175.627 176.094 0.331 0.000 1.077 37 V CA -1.161 61.301 62.300 0.271 0.000 0.910 37 V CB 1.819 33.743 31.823 0.167 0.000 1.008 37 V HN 0.530 nan 8.190 nan 0.000 0.424 38 Q N 3.392 123.287 119.800 0.157 0.000 2.282 38 Q HA 0.534 4.873 4.340 -0.002 0.000 0.260 38 Q C -0.874 175.178 176.000 0.087 0.000 0.964 38 Q CA -0.679 55.128 55.803 0.006 0.000 0.880 38 Q CB 1.637 30.404 28.738 0.049 0.000 1.286 38 Q HN 0.684 nan 8.270 nan 0.000 0.445 39 K N 5.589 126.013 120.400 0.040 0.000 2.575 39 K HA 0.301 4.619 4.320 -0.002 0.000 0.236 39 K C -0.706 175.917 176.600 0.038 0.000 0.976 39 K CA -0.315 56.039 56.287 0.112 0.000 0.985 39 K CB 0.740 33.397 32.500 0.261 0.000 1.198 39 K HN 0.720 nan 8.250 nan 0.000 0.464 40 M N 3.728 123.353 119.600 0.043 0.000 2.245 40 M HA 0.156 4.635 4.480 -0.002 0.000 0.330 40 M C -2.018 174.318 176.300 0.061 0.000 1.098 40 M CA -1.501 53.827 55.300 0.046 0.000 1.172 40 M CB 0.146 32.785 32.600 0.066 0.000 1.467 40 M HN 0.309 nan 8.290 nan 0.000 0.454 41 P HA -0.008 nan 4.420 nan 0.000 0.261 41 P C 0.618 177.956 177.300 0.064 0.000 1.183 41 P CA 1.012 64.157 63.100 0.075 0.000 0.761 41 P CB 0.258 32.008 31.700 0.083 0.000 0.785 42 G N 1.929 110.767 108.800 0.063 0.000 2.168 42 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.263 42 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.263 42 G C 0.158 175.083 174.900 0.042 0.000 0.977 42 G CA 0.328 45.458 45.100 0.051 0.000 0.659 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 K N -0.475 119.953 120.400 0.047 0.000 2.313 43 K HA 0.722 5.040 4.320 -0.002 0.000 0.235 43 K C 0.612 177.237 176.600 0.042 0.000 1.035 43 K CA -0.199 56.113 56.287 0.043 0.000 0.868 43 K CB 1.643 34.172 32.500 0.049 0.000 1.232 43 K HN 0.115 nan 8.250 nan 0.000 0.459 44 S N -0.114 115.610 115.700 0.039 0.000 2.632 44 S HA 0.445 4.914 4.470 -0.002 0.000 0.267 44 S C -0.332 174.301 174.600 0.056 0.000 1.193 44 S CA -0.675 57.544 58.200 0.031 0.000 1.003 44 S CB 0.285 63.498 63.200 0.021 0.000 1.073 44 S HN 0.339 nan 8.310 nan 0.000 0.553 45 L N 1.251 122.503 121.223 0.049 0.000 2.360 45 L HA 0.600 4.939 4.340 -0.002 0.000 0.271 45 L C 0.021 176.963 176.870 0.120 0.000 1.057 45 L CA -0.387 54.500 54.840 0.078 0.000 0.803 45 L CB 1.111 43.188 42.059 0.029 0.000 1.207 45 L HN 0.532 nan 8.230 nan 0.000 0.445 46 K N 1.397 121.900 120.400 0.172 0.000 2.541 46 K HA 0.211 4.530 4.320 -0.002 0.000 0.250 46 K C -1.632 175.126 176.600 0.262 0.000 0.950 46 K CA -0.682 55.763 56.287 0.263 0.000 0.805 46 K CB 1.630 34.343 32.500 0.354 0.000 1.166 46 K HN 0.484 nan 8.250 nan 0.000 0.430 47 W N 6.884 128.258 121.300 0.123 0.000 2.368 47 W HA 0.167 4.826 4.660 -0.002 0.000 0.316 47 W C 0.155 176.686 176.519 0.021 0.000 1.375 47 W CA -0.224 57.194 57.345 0.122 0.000 1.261 47 W CB 0.304 29.909 29.460 0.241 0.000 1.298 47 W HN 0.661 nan 8.180 nan 0.000 0.539 48 I N 5.126 125.374 120.570 -0.537 0.000 2.585 48 I HA 0.265 4.434 4.170 -0.002 0.000 0.254 48 I C 1.495 177.202 176.117 -0.685 0.000 1.129 48 I CA 1.057 61.860 61.300 -0.828 0.000 1.455 48 I CB -0.607 37.056 38.000 -0.562 0.000 1.111 48 I HN 0.621 nan 8.210 nan 0.000 0.433 49 G N -0.050 108.171 108.800 -0.966 0.000 2.359 49 G HA2 0.195 4.153 3.960 -0.002 0.000 0.293 49 G HA3 0.195 4.153 3.960 -0.002 0.000 0.293 49 G C -2.359 172.556 174.900 0.025 0.000 1.300 49 G CA -0.497 44.142 45.100 -0.769 0.000 0.888 49 G HN 0.190 nan 8.290 nan 0.000 0.541 50 W N -0.619 120.784 121.300 0.171 0.000 2.992 50 W HA 0.909 5.567 4.660 -0.003 0.000 0.342 50 W C -0.547 175.975 176.519 0.005 0.000 1.176 50 W CA -1.370 55.994 57.345 0.031 0.000 1.118 50 W CB 0.717 30.256 29.460 0.132 0.000 1.457 50 W HN 0.831 nan 8.180 nan 0.000 0.573 51 I N 0.056 120.841 120.570 0.358 0.000 4.300 51 I HA 0.611 4.779 4.170 -0.002 0.000 0.225 51 I C 0.819 177.055 176.117 0.199 0.000 0.969 51 I CA -0.265 61.236 61.300 0.334 0.000 1.550 51 I CB 1.801 39.965 38.000 0.274 0.000 1.257 51 I HN 0.736 nan 8.210 nan 0.000 0.395 52 T N -2.877 111.618 114.554 -0.098 0.000 3.092 52 T HA 0.245 4.594 4.350 -0.002 0.000 0.273 52 T C 1.324 176.004 174.700 -0.034 0.000 0.898 52 T CA -0.254 61.765 62.100 -0.135 0.000 0.868 52 T CB -0.089 68.477 68.868 -0.504 0.000 1.228 52 T HN 0.522 nan 8.240 nan 0.000 0.555 53 R N 1.970 122.456 120.500 -0.023 0.000 2.090 53 R HA 0.095 4.433 4.340 -0.002 0.000 0.219 53 R C 2.231 178.556 176.300 0.043 0.000 1.100 53 R CA 1.678 57.787 56.100 0.014 0.000 0.991 53 R CB -0.021 30.276 30.300 -0.006 0.000 0.893 53 R HN 0.436 nan 8.270 nan 0.000 0.443 54 S N -1.771 113.957 115.700 0.048 0.000 2.502 54 S HA 0.192 4.660 4.470 -0.002 0.000 0.215 54 S C 1.313 175.966 174.600 0.088 0.000 1.009 54 S CA 0.410 58.648 58.200 0.064 0.000 0.908 54 S CB 0.885 64.122 63.200 0.061 0.000 0.801 54 S HN 0.551 nan 8.310 nan 0.000 0.505 55 G N 0.965 109.829 108.800 0.106 0.000 2.162 55 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 55 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 55 G C 0.064 175.055 174.900 0.153 0.000 0.976 55 G CA 0.163 45.349 45.100 0.142 0.000 0.655 55 G HN 0.746 nan 8.290 nan 0.000 0.533 56 V N 3.355 123.353 119.914 0.141 0.000 2.470 56 V HA 0.412 4.530 4.120 -0.002 0.000 0.276 56 V C -0.891 175.309 176.094 0.177 0.000 1.040 56 V CA -0.742 61.644 62.300 0.143 0.000 1.008 56 V CB 1.139 33.042 31.823 0.132 0.000 0.990 56 V HN 0.311 nan 8.190 nan 0.000 0.477 57 P HA 0.465 nan 4.420 nan 0.000 0.281 57 P C -1.273 175.899 177.300 -0.213 0.000 1.264 57 P CA -0.990 62.102 63.100 -0.014 0.000 0.824 57 P CB 1.556 33.112 31.700 -0.239 0.000 1.092 58 K N 1.292 121.430 120.400 -0.437 0.000 2.463 58 K HA 0.464 4.783 4.320 -0.002 0.000 0.255 58 K C -1.805 174.398 176.600 -0.660 0.000 0.942 58 K CA -0.529 55.411 56.287 -0.579 0.000 0.814 58 K CB 0.678 32.590 32.500 -0.980 0.000 1.122 58 K HN 0.263 nan 8.250 nan 0.000 0.425 59 Y N 2.034 122.176 120.300 -0.263 0.000 2.377 59 Y HA 0.579 5.127 4.550 -0.003 0.000 0.339 59 Y C 0.439 176.138 175.900 -0.335 0.000 1.011 59 Y CA -0.922 56.981 58.100 -0.327 0.000 1.093 59 Y CB 2.087 40.386 38.460 -0.269 0.000 1.201 59 Y HN 0.756 nan 8.280 nan 0.000 0.455 60 A N 1.824 124.461 122.820 -0.306 0.000 2.462 60 A HA 0.114 4.432 4.320 -0.002 0.000 0.243 60 A C 1.412 179.031 177.584 0.058 0.000 1.076 60 A CA -0.231 51.743 52.037 -0.104 0.000 0.773 60 A CB 0.270 19.248 19.000 -0.037 0.000 1.010 60 A HN 0.942 nan 8.150 nan 0.000 0.493 61 E N 1.218 121.458 120.200 0.067 0.000 2.118 61 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 61 E C 1.196 177.778 176.600 -0.030 0.000 0.992 61 E CA 2.078 58.493 56.400 0.025 0.000 0.804 61 E CB -0.040 29.678 29.700 0.030 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.458 62 D N -1.102 119.263 120.400 -0.058 0.000 2.348 62 D HA -0.151 4.488 4.640 -0.002 0.000 0.216 62 D C 1.011 176.969 176.300 -0.570 0.000 0.970 62 D CA 0.583 54.418 54.000 -0.275 0.000 0.889 62 D CB -0.315 40.297 40.800 -0.313 0.000 0.912 62 D HN 0.347 nan 8.370 nan 0.000 0.524 63 F N 0.419 120.261 119.950 -0.181 0.000 2.752 63 F HA 0.241 4.766 4.527 -0.003 0.000 0.310 63 F C 1.024 176.719 175.800 -0.175 0.000 1.097 63 F CA -0.609 57.210 58.000 -0.302 0.000 1.238 63 F CB 0.285 38.963 39.000 -0.536 0.000 1.061 63 F HN -0.386 nan 8.300 nan 0.000 0.591 64 K N 1.044 121.420 120.400 -0.040 0.000 2.530 64 K HA 0.260 4.579 4.320 -0.002 0.000 0.280 64 K C 0.940 177.465 176.600 -0.125 0.000 1.004 64 K CA 1.276 57.461 56.287 -0.170 0.000 1.071 64 K CB 0.077 32.513 32.500 -0.107 0.000 0.876 64 K HN 0.430 nan 8.250 nan 0.000 0.487 65 G N 2.974 111.653 108.800 -0.201 0.000 2.698 65 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.200 65 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.200 65 G C 0.739 175.565 174.900 -0.124 0.000 2.083 65 G CA -0.242 44.780 45.100 -0.130 0.000 1.629 65 G HN 0.592 nan 8.290 nan 0.000 0.565 66 R N -0.000 120.485 120.500 -0.024 0.000 2.246 66 R HA 0.368 4.707 4.340 -0.002 0.000 0.199 66 R C 0.095 176.260 176.300 -0.225 0.000 0.984 66 R CA 0.230 56.264 56.100 -0.111 0.000 1.015 66 R CB 0.118 30.356 30.300 -0.105 0.000 0.930 66 R HN 0.294 nan 8.270 nan 0.000 0.475 67 F N 0.612 120.438 119.950 -0.208 0.000 2.420 67 F HA 0.535 5.061 4.527 -0.001 0.000 0.342 67 F C 0.248 175.756 175.800 -0.486 0.000 1.113 67 F CA -0.888 56.968 58.000 -0.239 0.000 1.059 67 F CB 1.703 40.638 39.000 -0.108 0.000 1.128 67 F HN -0.111 nan 8.300 nan 0.000 0.475 68 A N 3.095 125.797 122.820 -0.198 0.000 2.539 68 A HA 0.850 5.169 4.320 -0.002 0.000 0.296 68 A C -1.830 175.829 177.584 0.125 0.000 1.073 68 A CA -0.566 51.348 52.037 -0.205 0.000 0.700 68 A CB 1.054 19.958 19.000 -0.159 0.000 1.296 68 A HN 0.462 nan 8.150 nan 0.000 0.405 69 F N 0.972 121.156 119.950 0.391 0.000 2.492 69 F HA 0.799 5.324 4.527 -0.003 0.000 0.327 69 F C 0.865 176.872 175.800 0.344 0.000 1.079 69 F CA -0.816 57.368 58.000 0.307 0.000 0.967 69 F CB 2.173 41.336 39.000 0.270 0.000 1.169 69 F HN 0.745 nan 8.300 nan 0.000 0.472 70 S N 2.161 118.238 115.700 0.628 0.000 2.685 70 S HA 0.923 5.392 4.470 -0.002 0.000 0.282 70 S C -1.514 173.420 174.600 0.557 0.000 1.159 70 S CA -0.883 57.619 58.200 0.502 0.000 0.833 70 S CB 1.921 65.374 63.200 0.421 0.000 1.151 70 S HN 0.530 nan 8.310 nan 0.000 0.485 71 L N 0.695 122.193 121.223 0.458 0.000 2.370 71 L HA 0.621 4.960 4.340 -0.002 0.000 0.266 71 L C -0.465 176.642 176.870 0.396 0.000 1.002 71 L CA -0.484 54.631 54.840 0.459 0.000 0.818 71 L CB 2.156 44.456 42.059 0.401 0.000 1.325 71 L HN 0.890 nan 8.230 nan 0.000 0.418 72 E N 0.782 121.198 120.200 0.361 0.000 2.376 72 E HA 0.201 4.549 4.350 -0.002 0.000 0.236 72 E C 0.016 176.640 176.600 0.040 0.000 0.962 72 E CA -0.193 56.335 56.400 0.214 0.000 0.768 72 E CB 1.121 30.988 29.700 0.278 0.000 1.236 72 E HN 0.647 nan 8.360 nan 0.000 0.431 73 T N 0.782 115.398 114.554 0.104 0.000 2.746 73 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 73 T C 1.852 176.524 174.700 -0.046 0.000 1.039 73 T CA 1.829 63.989 62.100 0.102 0.000 1.142 73 T CB -0.024 68.977 68.868 0.222 0.000 0.866 73 T HN 0.508 nan 8.240 nan 0.000 0.444 74 S N 1.506 117.196 115.700 -0.017 0.000 2.442 74 S HA 0.085 4.553 4.470 -0.002 0.000 0.236 74 S C 2.020 176.563 174.600 -0.095 0.000 1.007 74 S CA 0.754 58.933 58.200 -0.035 0.000 0.965 74 S CB -0.284 62.913 63.200 -0.005 0.000 0.773 74 S HN 0.495 nan 8.310 nan 0.000 0.504 75 A N 0.509 123.244 122.820 -0.143 0.000 2.348 75 A HA 0.605 4.924 4.320 -0.002 0.000 0.224 75 A C 1.015 178.383 177.584 -0.361 0.000 1.227 75 A CA 0.221 52.148 52.037 -0.183 0.000 0.885 75 A CB -0.379 18.557 19.000 -0.106 0.000 0.933 75 A HN 0.592 nan 8.150 nan 0.000 0.506 76 S N -0.834 114.481 115.700 -0.641 0.000 3.614 76 S HA -0.164 4.305 4.470 -0.002 0.000 0.360 76 S C -0.077 173.788 174.600 -1.226 0.000 1.023 76 S CA 1.140 58.520 58.200 -1.365 0.000 1.114 76 S CB -1.983 60.775 63.200 -0.736 0.000 0.907 76 S HN 0.587 nan 8.310 nan 0.000 0.470 77 I N 0.661 120.703 120.570 -0.879 0.000 2.433 77 I HA 0.702 4.871 4.170 -0.002 0.000 0.292 77 I C 0.240 176.237 176.117 -0.200 0.000 1.001 77 I CA -0.614 60.409 61.300 -0.462 0.000 1.119 77 I CB 1.903 39.659 38.000 -0.406 0.000 1.289 77 I HN 0.318 nan 8.210 nan 0.000 0.438 78 A N 5.890 128.715 122.820 0.008 0.000 2.325 78 A HA 0.831 5.149 4.320 -0.002 0.000 0.333 78 A C -1.535 176.122 177.584 0.121 0.000 1.155 78 A CA -0.303 51.897 52.037 0.273 0.000 0.814 78 A CB 0.765 20.030 19.000 0.442 0.000 1.206 78 A HN 0.607 nan 8.150 nan 0.000 0.482 79 Y N 0.149 120.672 120.300 0.371 0.000 2.499 79 Y HA 0.590 5.139 4.550 -0.001 0.000 0.347 79 Y C -0.390 175.337 175.900 -0.288 0.000 0.987 79 Y CA -0.812 57.308 58.100 0.033 0.000 1.044 79 Y CB 2.191 40.547 38.460 -0.173 0.000 1.245 79 Y HN 0.612 nan 8.280 nan 0.000 0.461 80 L N 4.064 124.915 121.223 -0.620 0.000 2.333 80 L HA 0.533 4.871 4.340 -0.002 0.000 0.280 80 L C -1.077 175.467 176.870 -0.544 0.000 1.004 80 L CA -0.376 53.994 54.840 -0.784 0.000 0.820 80 L CB 0.570 41.783 42.059 -1.409 0.000 1.247 80 L HN 0.629 nan 8.230 nan 0.000 0.416 81 H N 5.551 124.503 119.070 -0.197 0.000 2.670 81 H HA 0.727 5.281 4.556 -0.003 0.000 0.361 81 H C -1.138 173.988 175.328 -0.337 0.000 1.169 81 H CA -0.829 55.093 56.048 -0.211 0.000 1.198 81 H CB 2.350 32.023 29.762 -0.148 0.000 1.700 81 H HN 0.514 nan 8.280 nan 0.000 0.542 82 L N 1.666 122.837 121.223 -0.086 0.000 2.545 82 L HA 0.301 4.639 4.340 -0.002 0.000 0.258 82 L C -0.995 175.861 176.870 -0.024 0.000 0.942 82 L CA -0.914 53.886 54.840 -0.068 0.000 0.855 82 L CB 2.513 44.541 42.059 -0.051 0.000 1.374 82 L HN 0.357 nan 8.230 nan 0.000 0.411 83 K N 1.307 121.712 120.400 0.009 0.000 2.267 83 K HA 0.427 4.745 4.320 -0.002 0.000 0.246 83 K C 0.219 176.846 176.600 0.046 0.000 0.954 83 K CA -0.818 55.484 56.287 0.025 0.000 0.824 83 K CB 1.691 34.216 32.500 0.041 0.000 1.167 83 K HN 0.435 nan 8.250 nan 0.000 0.431 84 N N 1.510 120.226 118.700 0.026 0.000 2.094 84 N HA -0.255 4.483 4.740 -0.002 0.000 0.191 84 N C 1.268 176.815 175.510 0.062 0.000 1.023 84 N CA 1.848 54.915 53.050 0.028 0.000 0.857 84 N CB 0.023 38.507 38.487 -0.006 0.000 1.013 84 N HN 0.700 nan 8.380 nan 0.000 0.426 85 E N 0.472 120.712 120.200 0.068 0.000 2.472 85 E HA -0.166 4.183 4.350 -0.002 0.000 0.200 85 E C 0.203 176.902 176.600 0.166 0.000 1.046 85 E CA 0.907 57.362 56.400 0.093 0.000 0.871 85 E CB -0.029 29.712 29.700 0.070 0.000 0.806 85 E HN 0.364 nan 8.360 nan 0.000 0.533 86 D N 1.343 121.869 120.400 0.210 0.000 2.363 86 D HA -0.031 4.608 4.640 -0.002 0.000 0.220 86 D C 0.012 176.527 176.300 0.358 0.000 0.994 86 D CA 0.548 54.763 54.000 0.358 0.000 0.890 86 D CB -0.074 40.917 40.800 0.319 0.000 0.906 86 D HN 0.064 nan 8.370 nan 0.000 0.530 87 T N 1.488 116.177 114.554 0.225 0.000 2.793 87 T HA 0.407 4.755 4.350 -0.002 0.000 0.289 87 T C 0.246 175.042 174.700 0.159 0.000 0.956 87 T CA 0.095 62.314 62.100 0.199 0.000 1.177 87 T CB 0.577 69.528 68.868 0.138 0.000 0.897 87 T HN 0.168 nan 8.240 nan 0.000 0.533 88 A N 3.412 126.314 122.820 0.136 0.000 2.544 88 A HA 0.636 4.954 4.320 -0.002 0.000 0.291 88 A C -0.381 177.138 177.584 -0.107 0.000 1.055 88 A CA -1.042 50.959 52.037 -0.059 0.000 0.651 88 A CB 0.866 19.683 19.000 -0.304 0.000 1.296 88 A HN 0.531 nan 8.150 nan 0.000 0.431 89 T N 1.379 115.839 114.554 -0.157 0.000 2.767 89 T HA 0.579 4.928 4.350 -0.002 0.000 0.288 89 T C -1.127 173.338 174.700 -0.392 0.000 0.963 89 T CA 0.501 62.484 62.100 -0.194 0.000 1.019 89 T CB 0.005 68.788 68.868 -0.142 0.000 0.923 89 T HN 0.335 nan 8.240 nan 0.000 0.468 90 Y N 1.983 122.204 120.300 -0.133 0.000 2.360 90 Y HA 0.596 5.145 4.550 -0.001 0.000 0.337 90 Y C -0.303 175.521 175.900 -0.126 0.000 1.039 90 Y CA -1.130 56.995 58.100 0.042 0.000 1.109 90 Y CB 1.064 39.632 38.460 0.180 0.000 1.201 90 Y HN 0.547 nan 8.280 nan 0.000 0.458 91 F N 1.901 122.110 119.950 0.432 0.000 2.532 91 F HA 0.556 5.082 4.527 -0.002 0.000 0.321 91 F C -0.150 175.682 175.800 0.054 0.000 1.089 91 F CA -1.209 56.959 58.000 0.279 0.000 0.926 91 F CB 1.223 40.422 39.000 0.333 0.000 1.168 91 F HN 0.529 nan 8.300 nan 0.000 0.459 92 c N 1.288 119.815 118.600 -0.122 0.000 2.364 92 c HA 0.992 5.561 4.570 -0.002 0.000 0.356 92 c C -0.166 173.656 174.090 -0.447 0.000 1.201 92 c CA -0.697 55.168 56.329 -0.773 0.000 2.227 92 c CB 0.349 42.122 42.510 -1.228 0.000 2.387 92 c HN 1.091 nan 8.230 nan 0.000 0.546 93 A N 2.602 125.093 122.820 -0.549 0.000 2.517 93 A HA 0.737 5.055 4.320 -0.002 0.000 0.297 93 A C -0.653 176.702 177.584 -0.382 0.000 1.050 93 A CA -0.535 51.169 52.037 -0.555 0.000 0.694 93 A CB 1.018 19.367 19.000 -1.085 0.000 1.277 93 A HN 1.000 nan 8.150 nan 0.000 0.400 94 R N 1.539 121.877 120.500 -0.269 0.000 2.410 94 R HA 0.298 4.636 4.340 -0.002 0.000 0.288 94 R C -0.262 175.861 176.300 -0.296 0.000 1.051 94 R CA -0.470 55.487 56.100 -0.237 0.000 1.021 94 R CB 0.629 30.842 30.300 -0.144 0.000 1.032 94 R HN 0.825 nan 8.270 nan 0.000 0.481 95 E N 0.772 120.773 120.200 -0.331 0.000 2.422 95 E HA 0.182 4.531 4.350 -0.002 0.000 0.260 95 E C 0.192 176.611 176.600 -0.303 0.000 1.108 95 E CA 0.588 56.768 56.400 -0.367 0.000 0.943 95 E CB 1.129 30.592 29.700 -0.395 0.000 0.961 95 E HN 0.867 nan 8.360 nan 0.000 0.443 96 G N 1.330 109.957 108.800 -0.289 0.000 2.335 96 G HA2 0.226 4.184 3.960 -0.002 0.000 0.291 96 G HA3 0.226 4.184 3.960 -0.002 0.000 0.291 96 G C -2.698 172.051 174.900 -0.251 0.000 1.261 96 G CA -0.850 44.057 45.100 -0.322 0.000 0.871 96 G HN 0.441 nan 8.290 nan 0.000 0.491 97 P HA 0.545 nan 4.420 nan 0.000 0.276 97 P C 0.746 177.838 177.300 -0.346 0.000 1.243 97 P CA 1.337 64.257 63.100 -0.299 0.000 0.768 97 P CB 0.976 32.542 31.700 -0.224 0.000 0.856 98 G N 2.222 110.694 108.800 -0.547 0.000 2.715 98 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.221 98 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.221 98 G C -0.896 173.377 174.900 -1.045 0.000 1.204 98 G CA -0.615 43.945 45.100 -0.900 0.000 1.063 98 G HN 0.441 nan 8.290 nan 0.000 0.586 102 Y N -1.151 119.163 120.300 0.024 0.000 2.409 102 Y HA 0.644 5.193 4.550 -0.002 0.000 0.343 102 Y C -0.914 175.033 175.900 0.079 0.000 0.973 102 Y CA -0.653 57.508 58.100 0.103 0.000 1.064 102 Y CB 1.817 40.270 38.460 -0.012 0.000 1.207 102 Y HN 0.209 nan 8.280 nan 0.000 0.452 103 W N 1.147 122.538 121.300 0.152 0.000 2.736 103 W HA 0.648 5.307 4.660 -0.002 0.000 0.335 103 W C 0.374 176.977 176.519 0.141 0.000 1.059 103 W CA -1.040 56.370 57.345 0.109 0.000 1.226 103 W CB 1.630 31.114 29.460 0.040 0.000 1.416 103 W HN 0.687 nan 8.180 nan 0.000 0.505 104 G N 1.714 110.707 108.800 0.320 0.000 2.684 104 G HA2 0.123 4.082 3.960 -0.002 0.000 0.255 104 G HA3 0.123 4.082 3.960 -0.002 0.000 0.255 104 G C 0.743 175.889 174.900 0.410 0.000 1.219 104 G CA -0.331 44.936 45.100 0.279 0.000 0.901 104 G HN 0.553 nan 8.290 nan 0.000 0.548 105 Q N -0.066 119.901 119.800 0.277 0.000 2.472 105 Q HA 0.227 4.565 4.340 -0.002 0.000 0.208 105 Q C 0.833 176.987 176.000 0.256 0.000 0.958 105 Q CA 1.005 56.970 55.803 0.271 0.000 0.932 105 Q CB -0.332 28.502 28.738 0.159 0.000 1.007 105 Q HN 1.838 nan 8.270 nan 0.000 0.508 106 G N 0.106 108.964 108.800 0.097 0.000 2.692 106 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 106 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 106 G C -0.951 173.844 174.900 -0.175 0.000 1.243 106 G CA -0.274 44.546 45.100 -0.466 0.000 0.782 106 G HN 0.204 nan 8.290 nan 0.000 0.625 107 T N 1.729 116.187 114.554 -0.160 0.000 2.890 107 T HA 0.497 4.846 4.350 -0.002 0.000 0.295 107 T C -0.111 174.622 174.700 0.055 0.000 0.993 107 T CA -0.475 61.634 62.100 0.014 0.000 0.979 107 T CB 1.558 70.488 68.868 0.103 0.000 0.967 107 T HN 1.065 nan 8.240 nan 0.000 0.441 108 L N 5.424 126.680 121.223 0.055 0.000 2.360 108 L HA 0.578 4.917 4.340 -0.002 0.000 0.276 108 L C -0.778 176.183 176.870 0.151 0.000 1.121 108 L CA 0.079 54.976 54.840 0.095 0.000 0.845 108 L CB 0.479 42.585 42.059 0.078 0.000 1.143 108 L HN 0.432 nan 8.230 nan 0.000 0.452 109 V N 4.503 124.553 119.914 0.227 0.000 2.444 109 V HA 0.497 4.616 4.120 -0.002 0.000 0.294 109 V C -0.064 176.163 176.094 0.222 0.000 1.022 109 V CA -0.519 61.917 62.300 0.226 0.000 0.850 109 V CB 1.763 33.755 31.823 0.281 0.000 0.992 109 V HN 0.852 nan 8.190 nan 0.000 0.426 110 T N 4.463 119.135 114.554 0.197 0.000 2.770 110 T HA 0.550 4.898 4.350 -0.002 0.000 0.283 110 T C -0.379 174.447 174.700 0.210 0.000 0.988 110 T CA -0.393 61.843 62.100 0.225 0.000 0.957 110 T CB 1.544 70.585 68.868 0.289 0.000 0.930 110 T HN 0.328 nan 8.240 nan 0.000 0.443 111 V N 3.217 123.230 119.914 0.165 0.000 2.357 111 V HA 0.755 4.873 4.120 -0.002 0.000 0.284 111 V C 0.018 176.146 176.094 0.056 0.000 1.018 111 V CA -0.479 61.886 62.300 0.109 0.000 0.841 111 V CB 1.265 33.135 31.823 0.078 0.000 0.991 111 V HN 0.913 nan 8.190 nan 0.000 0.437 112 S N 3.290 119.002 115.700 0.020 0.000 2.533 112 S HA 0.684 5.153 4.470 -0.002 0.000 0.271 112 S C 0.469 174.959 174.600 -0.184 0.000 1.143 112 S CA 0.240 58.342 58.200 -0.163 0.000 0.891 112 S CB 2.088 65.018 63.200 -0.449 0.000 1.105 112 S HN 0.952 nan 8.310 nan 0.000 0.468 113 A N 2.535 125.231 122.820 -0.207 0.000 2.251 113 A HA 0.665 4.983 4.320 -0.002 0.000 0.209 113 A C 1.073 178.528 177.584 -0.214 0.000 1.187 113 A CA 0.532 52.475 52.037 -0.156 0.000 0.823 113 A CB -0.719 18.216 19.000 -0.109 0.000 0.846 113 A HN 1.310 nan 8.150 nan 0.000 0.486 114 A N 1.192 123.753 122.820 -0.431 0.000 2.498 114 A HA 0.415 4.733 4.320 -0.002 0.000 0.239 114 A C 0.625 178.089 177.584 -0.200 0.000 1.068 114 A CA -0.039 51.734 52.037 -0.440 0.000 0.766 114 A CB -0.009 18.478 19.000 -0.855 0.000 1.003 114 A HN 0.647 nan 8.150 nan 0.000 0.497 115 K N 1.298 121.677 120.400 -0.035 0.000 2.107 115 K HA 0.370 4.689 4.320 -0.002 0.000 0.251 115 K C -0.408 176.333 176.600 0.234 0.000 1.012 115 K CA -0.342 55.999 56.287 0.090 0.000 0.920 115 K CB 0.218 32.757 32.500 0.064 0.000 1.033 115 K HN 0.420 nan 8.250 nan 0.000 0.478 116 T N 2.226 116.942 114.554 0.270 0.000 2.831 116 T HA 0.041 4.389 4.350 -0.002 0.000 0.291 116 T C -0.581 174.287 174.700 0.280 0.000 0.981 116 T CA 0.249 62.545 62.100 0.328 0.000 1.174 116 T CB 0.025 69.023 68.868 0.216 0.000 0.929 116 T HN 0.563 nan 8.240 nan 0.000 0.532 117 T N 6.919 121.680 114.554 0.345 0.000 2.879 117 T HA 0.453 4.801 4.350 -0.002 0.000 0.290 117 T C -2.591 172.197 174.700 0.147 0.000 0.993 117 T CA -1.295 60.936 62.100 0.219 0.000 0.975 117 T CB 1.962 70.937 68.868 0.177 0.000 0.981 117 T HN 0.292 nan 8.240 nan 0.000 0.439 118 P HA 0.332 nan 4.420 nan 0.000 0.277 118 P C -2.702 174.562 177.300 -0.059 0.000 1.240 118 P CA -1.853 61.242 63.100 -0.009 0.000 0.798 118 P CB -0.188 31.552 31.700 0.066 0.000 0.979 119 P HA 0.098 nan 4.420 nan 0.000 0.274 119 P C -0.391 176.854 177.300 -0.092 0.000 1.231 119 P CA 0.033 63.108 63.100 -0.042 0.000 0.790 119 P CB 0.477 32.109 31.700 -0.113 0.000 0.951 120 S N 0.605 116.236 115.700 -0.114 0.000 2.525 120 S HA 0.346 4.814 4.470 -0.002 0.000 0.278 120 S C -0.007 174.284 174.600 -0.514 0.000 1.234 120 S CA -0.542 57.463 58.200 -0.324 0.000 1.058 120 S CB 0.553 63.563 63.200 -0.316 0.000 0.983 120 S HN 0.206 nan 8.310 nan 0.000 0.495 121 V N 4.558 124.125 119.914 -0.578 0.000 2.409 121 V HA 0.432 4.550 4.120 -0.002 0.000 0.291 121 V C -1.399 174.415 176.094 -0.467 0.000 1.020 121 V CA -0.634 61.422 62.300 -0.406 0.000 0.848 121 V CB 0.683 32.369 31.823 -0.228 0.000 0.990 121 V HN 0.779 nan 8.190 nan 0.000 0.430 122 Y N 6.056 126.371 120.300 0.025 0.000 2.393 122 Y HA 0.580 5.129 4.550 -0.002 0.000 0.341 122 Y C -2.274 173.655 175.900 0.048 0.000 0.988 122 Y CA -3.191 54.931 58.100 0.036 0.000 1.078 122 Y CB 2.121 40.606 38.460 0.040 0.000 1.203 122 Y HN 0.407 nan 8.280 nan 0.000 0.453 123 P HA 0.248 nan 4.420 nan 0.000 0.279 123 P C -0.958 176.436 177.300 0.155 0.000 1.239 123 P CA -0.152 63.050 63.100 0.170 0.000 0.789 123 P CB 1.359 33.155 31.700 0.160 0.000 0.933 124 L N 2.479 123.786 121.223 0.139 0.000 2.295 124 L HA 0.696 5.034 4.340 -0.002 0.000 0.281 124 L C 0.309 177.198 176.870 0.031 0.000 1.018 124 L CA -0.521 54.373 54.840 0.091 0.000 0.841 124 L CB 1.308 43.426 42.059 0.098 0.000 1.218 124 L HN 0.421 nan 8.230 nan 0.000 0.424 125 A N 4.467 127.307 122.820 0.032 0.000 2.469 125 A HA 0.982 5.300 4.320 -0.002 0.000 0.299 125 A C -2.544 175.059 177.584 0.031 0.000 1.098 125 A CA -1.149 50.888 52.037 0.000 0.000 0.737 125 A CB 1.177 20.250 19.000 0.122 0.000 1.312 125 A HN 0.484 nan 8.150 nan 0.000 0.414 136 V N 1.717 121.629 119.914 -0.003 0.000 2.656 136 V HA 0.844 4.962 4.120 -0.002 0.000 0.307 136 V C -0.847 175.174 176.094 -0.121 0.000 1.051 136 V CA 0.024 62.307 62.300 -0.028 0.000 0.893 136 V CB 2.357 34.206 31.823 0.042 0.000 0.999 136 V HN 0.934 nan 8.190 nan 0.000 0.426 137 T N 8.113 122.586 114.554 -0.136 0.000 2.771 137 T HA 0.651 5.000 4.350 -0.002 0.000 0.281 137 T C -0.412 174.139 174.700 -0.249 0.000 0.982 137 T CA -0.144 61.851 62.100 -0.175 0.000 0.978 137 T CB 0.860 69.676 68.868 -0.086 0.000 0.930 137 T HN 0.540 nan 8.240 nan 0.000 0.447 138 L N 1.903 122.912 121.223 -0.357 0.000 2.313 138 L HA 0.968 5.306 4.340 -0.002 0.000 0.268 138 L C 0.754 177.499 176.870 -0.209 0.000 1.010 138 L CA -0.854 53.765 54.840 -0.369 0.000 0.814 138 L CB 1.965 43.676 42.059 -0.579 0.000 1.304 138 L HN 0.802 nan 8.230 nan 0.000 0.441 139 G N -1.099 107.720 108.800 0.031 0.000 2.706 139 G HA2 0.494 4.452 3.960 -0.002 0.000 0.307 139 G HA3 0.494 4.452 3.960 -0.002 0.000 0.307 139 G C -2.221 172.944 174.900 0.443 0.000 1.307 139 G CA -0.360 44.916 45.100 0.294 0.000 0.790 139 G HN 0.636 nan 8.290 nan 0.000 0.503 140 c N 0.433 119.263 118.600 0.384 0.000 2.789 140 c HA 0.603 5.171 4.570 -0.002 0.000 0.367 140 c C -0.866 173.320 174.090 0.161 0.000 1.062 140 c CA -0.766 55.685 56.329 0.203 0.000 1.297 140 c CB -0.342 42.176 42.510 0.014 0.000 1.794 140 c HN 0.847 nan 8.230 nan 0.000 0.474 141 L N 7.061 128.380 121.223 0.159 0.000 2.281 141 L HA 0.647 4.986 4.340 -0.002 0.000 0.285 141 L C -0.435 176.511 176.870 0.127 0.000 1.074 141 L CA 0.418 55.362 54.840 0.173 0.000 0.817 141 L CB 1.240 43.438 42.059 0.232 0.000 1.168 141 L HN 0.507 nan 8.230 nan 0.000 0.434 142 V N 6.234 126.226 119.914 0.130 0.000 2.275 142 V HA 0.390 4.508 4.120 -0.002 0.000 0.272 142 V C 0.053 176.285 176.094 0.229 0.000 1.028 142 V CA -0.650 61.704 62.300 0.091 0.000 0.810 142 V CB 0.691 32.531 31.823 0.028 0.000 1.043 142 V HN 0.738 nan 8.190 nan 0.000 0.453 143 K N 3.234 123.739 120.400 0.174 0.000 2.244 143 K HA 0.612 4.930 4.320 -0.002 0.000 0.260 143 K C 0.707 177.416 176.600 0.181 0.000 0.951 143 K CA 0.178 56.589 56.287 0.206 0.000 0.826 143 K CB 1.491 34.148 32.500 0.262 0.000 1.108 143 K HN 0.888 nan 8.250 nan 0.000 0.433 144 G N 3.766 112.642 108.800 0.128 0.000 2.289 144 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.280 144 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.280 144 G C -0.704 174.254 174.900 0.097 0.000 1.089 144 G CA 0.764 45.903 45.100 0.066 0.000 0.939 144 G HN 0.676 nan 8.290 nan 0.000 0.499 145 Y N -1.974 118.366 120.300 0.067 0.000 2.534 145 Y HA 0.889 5.437 4.550 -0.003 0.000 0.329 145 Y C -0.358 175.706 175.900 0.273 0.000 1.154 145 Y CA -2.924 55.169 58.100 -0.013 0.000 1.192 145 Y CB 1.474 39.738 38.460 -0.327 0.000 1.275 145 Y HN 0.437 nan 8.280 nan 0.000 0.491 146 F N 3.048 123.139 119.950 0.235 0.000 2.654 146 F HA 0.584 5.110 4.527 -0.003 0.000 0.314 146 F C -2.965 173.115 175.800 0.466 0.000 1.116 146 F CA -2.184 56.032 58.000 0.359 0.000 1.017 146 F CB 2.244 41.351 39.000 0.178 0.000 1.285 146 F HN 0.448 nan 8.300 nan 0.000 0.448 147 P HA 0.218 nan 4.420 nan 0.000 0.306 147 P C -0.908 176.345 177.300 -0.078 0.000 1.309 147 P CA -0.224 62.412 63.100 -0.773 0.000 0.759 147 P CB 0.994 32.212 31.700 -0.803 0.000 1.314 148 E N 0.099 120.103 120.200 -0.327 0.000 2.392 148 E HA 0.231 4.580 4.350 -0.002 0.000 0.259 148 E C -1.702 174.826 176.600 -0.120 0.000 1.108 148 E CA -0.852 55.407 56.400 -0.235 0.000 0.916 148 E CB -0.267 29.166 29.700 -0.444 0.000 0.989 148 E HN 0.438 nan 8.360 nan 0.000 0.432 149 P HA 0.327 nan 4.420 nan 0.000 0.292 149 P C -0.840 176.419 177.300 -0.068 0.000 1.304 149 P CA -0.602 62.459 63.100 -0.064 0.000 0.848 149 P CB 1.107 32.761 31.700 -0.077 0.000 1.260 150 V N -3.420 116.391 119.914 -0.171 0.000 2.919 150 V HA 0.893 5.011 4.120 -0.002 0.000 0.316 150 V C -0.210 175.798 176.094 -0.145 0.000 1.077 150 V CA -0.701 61.461 62.300 -0.230 0.000 0.977 150 V CB 1.143 32.667 31.823 -0.499 0.000 1.039 150 V HN 0.817 nan 8.190 nan 0.000 0.441 151 T N -0.314 114.163 114.554 -0.129 0.000 2.863 151 T HA 0.822 5.171 4.350 -0.002 0.000 0.285 151 T C -0.766 173.862 174.700 -0.120 0.000 1.009 151 T CA -0.699 61.341 62.100 -0.099 0.000 0.989 151 T CB 1.568 70.388 68.868 -0.079 0.000 1.004 151 T HN 0.934 nan 8.240 nan 0.000 0.455 152 V N 3.075 122.927 119.914 -0.103 0.000 2.531 152 V HA 0.761 4.879 4.120 -0.002 0.000 0.301 152 V C 0.388 176.398 176.094 -0.141 0.000 1.034 152 V CA -0.682 61.522 62.300 -0.159 0.000 0.865 152 V CB 1.645 33.389 31.823 -0.131 0.000 0.995 152 V HN 1.318 nan 8.190 nan 0.000 0.424 153 T N 0.058 114.476 114.554 -0.226 0.000 2.907 153 T HA 0.758 5.107 4.350 -0.002 0.000 0.290 153 T C -1.424 173.084 174.700 -0.320 0.000 1.066 153 T CA -0.738 61.281 62.100 -0.136 0.000 1.012 153 T CB 1.995 70.828 68.868 -0.059 0.000 1.184 153 T HN 0.453 nan 8.240 nan 0.000 0.522 154 W N 0.737 122.020 121.300 -0.027 0.000 2.600 154 W HA 0.531 5.190 4.660 -0.002 0.000 0.325 154 W C -0.107 176.405 176.519 -0.013 0.000 1.034 154 W CA -0.428 56.905 57.345 -0.021 0.000 1.226 154 W CB 1.047 30.489 29.460 -0.031 0.000 1.379 154 W HN 0.815 nan 8.180 nan 0.000 0.466 155 N N 1.914 120.728 118.700 0.191 0.000 2.716 155 N HA -0.246 4.492 4.740 -0.002 0.000 0.250 155 N C 0.203 175.753 175.510 0.067 0.000 1.033 155 N CA 1.709 54.831 53.050 0.121 0.000 0.727 155 N CB -1.610 36.961 38.487 0.140 0.000 0.950 155 N HN 0.513 nan 8.380 nan 0.000 0.541 156 S N -2.993 112.724 115.700 0.027 0.000 3.561 156 S HA -0.143 4.326 4.470 -0.002 0.000 0.318 156 S C 1.343 175.953 174.600 0.017 0.000 1.181 156 S CA 1.715 59.918 58.200 0.005 0.000 0.916 156 S CB -1.566 61.637 63.200 0.005 0.000 0.966 156 S HN 1.670 nan 8.310 nan 0.000 0.550 157 G N -0.795 108.029 108.800 0.040 0.000 2.175 157 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.244 157 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.244 157 G C 0.818 175.747 174.900 0.049 0.000 0.982 157 G CA 0.720 45.846 45.100 0.044 0.000 0.641 157 G HN 0.817 nan 8.290 nan 0.000 0.527 158 S N -0.442 115.292 115.700 0.056 0.000 2.406 158 S HA 0.201 4.669 4.470 -0.002 0.000 0.228 158 S C 1.109 175.739 174.600 0.051 0.000 1.020 158 S CA 0.521 58.750 58.200 0.048 0.000 0.965 158 S CB -0.014 63.216 63.200 0.049 0.000 0.798 158 S HN 0.462 nan 8.310 nan 0.000 0.488 159 L N 2.220 123.491 121.223 0.081 0.000 2.259 159 L HA 0.284 4.623 4.340 -0.002 0.000 0.288 159 L C 0.812 177.711 176.870 0.049 0.000 1.051 159 L CA -0.342 54.533 54.840 0.057 0.000 0.824 159 L CB 1.213 43.319 42.059 0.078 0.000 1.206 159 L HN 0.245 nan 8.230 nan 0.000 0.429 160 S N -0.524 115.176 115.700 -0.001 0.000 2.670 160 S HA 0.055 4.524 4.470 -0.002 0.000 0.241 160 S C 0.813 175.369 174.600 -0.072 0.000 1.077 160 S CA -0.292 57.899 58.200 -0.015 0.000 0.899 160 S CB 0.493 63.690 63.200 -0.006 0.000 0.835 160 S HN 0.420 nan 8.310 nan 0.000 0.481 161 S N 1.185 116.839 115.700 -0.078 0.000 2.549 161 S HA 0.475 4.943 4.470 -0.002 0.000 0.279 161 S C 1.275 175.777 174.600 -0.163 0.000 1.321 161 S CA 0.730 58.868 58.200 -0.103 0.000 1.054 161 S CB 0.032 63.190 63.200 -0.070 0.000 0.899 161 S HN 1.513 nan 8.310 nan 0.000 0.497 162 G N 2.758 111.431 108.800 -0.213 0.000 2.153 162 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.252 162 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.252 162 G C 0.035 174.684 174.900 -0.419 0.000 0.994 162 G CA 0.217 45.149 45.100 -0.280 0.000 0.698 162 G HN 0.860 nan 8.290 nan 0.000 0.521 163 V N 2.291 121.946 119.914 -0.432 0.000 2.465 163 V HA 0.528 4.646 4.120 -0.002 0.000 0.279 163 V C 0.175 175.941 176.094 -0.547 0.000 1.045 163 V CA -0.605 61.462 62.300 -0.388 0.000 0.938 163 V CB 1.354 33.083 31.823 -0.156 0.000 0.986 163 V HN 0.364 nan 8.190 nan 0.000 0.467 164 H N 2.245 121.225 119.070 -0.150 0.000 2.609 164 H HA 0.443 4.998 4.556 -0.002 0.000 0.344 164 H C -0.541 174.575 175.328 -0.353 0.000 1.040 164 H CA -0.446 55.413 56.048 -0.315 0.000 1.216 164 H CB 2.135 31.606 29.762 -0.484 0.000 1.529 164 H HN 0.534 nan 8.280 nan 0.000 0.519 165 T N 4.772 119.201 114.554 -0.209 0.000 2.770 165 T HA 0.358 4.706 4.350 -0.002 0.000 0.283 165 T C 0.119 174.707 174.700 -0.185 0.000 0.988 165 T CA -0.510 61.540 62.100 -0.083 0.000 0.957 165 T CB 0.314 69.206 68.868 0.039 0.000 0.930 165 T HN 0.180 nan 8.240 nan 0.000 0.443 166 F N 3.268 123.288 119.950 0.116 0.000 2.380 166 F HA 0.473 4.998 4.527 -0.002 0.000 0.321 166 F C -1.747 174.107 175.800 0.090 0.000 1.103 166 F CA -2.486 55.569 58.000 0.091 0.000 1.067 166 F CB 0.214 39.263 39.000 0.082 0.000 1.265 166 F HN 0.321 nan 8.300 nan 0.000 0.517 167 P HA 0.184 nan 4.420 nan 0.000 0.269 167 P C -0.997 176.427 177.300 0.207 0.000 1.209 167 P CA -0.380 62.832 63.100 0.186 0.000 0.776 167 P CB 0.439 32.232 31.700 0.155 0.000 0.876 168 A N 2.209 125.147 122.820 0.196 0.000 2.386 168 A HA 0.462 4.781 4.320 -0.002 0.000 0.248 168 A C 0.118 177.835 177.584 0.222 0.000 1.082 168 A CA -0.331 51.848 52.037 0.236 0.000 0.789 168 A CB -0.060 19.097 19.000 0.262 0.000 1.025 168 A HN 0.466 nan 8.150 nan 0.000 0.490 169 V N 0.525 120.556 119.914 0.195 0.000 2.483 169 V HA 0.682 4.800 4.120 -0.002 0.000 0.295 169 V C -0.393 175.763 176.094 0.102 0.000 1.035 169 V CA -0.922 61.458 62.300 0.133 0.000 0.896 169 V CB 1.142 33.011 31.823 0.077 0.000 0.986 169 V HN 0.830 nan 8.190 nan 0.000 0.447 170 L N 4.557 125.793 121.223 0.022 0.000 2.257 170 L HA 0.601 4.939 4.340 -0.002 0.000 0.290 170 L C -0.136 176.648 176.870 -0.144 0.000 1.044 170 L CA 0.439 55.150 54.840 -0.214 0.000 0.810 170 L CB 0.715 42.592 42.059 -0.304 0.000 1.193 170 L HN 0.925 nan 8.230 nan 0.000 0.425 171 Q N 3.299 123.003 119.800 -0.161 0.000 2.274 171 Q HA 0.391 4.729 4.340 -0.002 0.000 0.268 171 Q C -0.092 175.839 176.000 -0.114 0.000 1.015 171 Q CA -0.667 55.078 55.803 -0.097 0.000 0.775 171 Q CB 1.931 30.637 28.738 -0.054 0.000 1.256 171 Q HN 0.693 nan 8.270 nan 0.000 0.442 172 S N 2.885 118.528 115.700 -0.096 0.000 3.631 172 S HA -0.205 4.264 4.470 -0.002 0.000 0.366 172 S C 0.027 174.544 174.600 -0.138 0.000 0.993 172 S CA 1.301 59.444 58.200 -0.095 0.000 1.167 172 S CB -1.435 61.725 63.200 -0.067 0.000 0.909 172 S HN 1.078 nan 8.310 nan 0.000 0.478 173 D N -2.784 117.508 120.400 -0.180 0.000 3.059 173 D HA -0.251 4.387 4.640 -0.002 0.000 0.222 173 D C -0.075 176.026 176.300 -0.331 0.000 1.185 173 D CA 2.027 55.864 54.000 -0.272 0.000 0.904 173 D CB -1.682 38.939 40.800 -0.297 0.000 1.122 173 D HN 0.684 nan 8.370 nan 0.000 0.410 174 L N -1.425 119.647 121.223 -0.252 0.000 2.354 174 L HA 0.629 4.968 4.340 -0.002 0.000 0.264 174 L C -0.206 176.478 176.870 -0.310 0.000 1.008 174 L CA -1.531 53.188 54.840 -0.202 0.000 0.819 174 L CB 1.270 43.276 42.059 -0.088 0.000 1.339 174 L HN -0.138 nan 8.230 nan 0.000 0.420 175 Y N -0.260 119.853 120.300 -0.311 0.000 2.320 175 Y HA 0.498 5.046 4.550 -0.003 0.000 0.324 175 Y C 0.321 175.932 175.900 -0.482 0.000 1.190 175 Y CA -0.196 57.594 58.100 -0.517 0.000 1.215 175 Y CB 1.884 39.718 38.460 -1.044 0.000 1.221 175 Y HN 0.395 nan 8.280 nan 0.000 0.486 176 T N 4.641 119.205 114.554 0.017 0.000 2.921 176 T HA 0.615 4.964 4.350 -0.002 0.000 0.297 176 T C -1.276 173.577 174.700 0.254 0.000 1.013 176 T CA -0.699 61.499 62.100 0.163 0.000 0.990 176 T CB 1.018 69.954 68.868 0.112 0.000 1.023 176 T HN 0.474 nan 8.240 nan 0.000 0.447 177 L N 0.061 121.485 121.223 0.334 0.000 2.301 177 L HA 1.041 5.380 4.340 -0.002 0.000 0.249 177 L C -0.615 176.395 176.870 0.233 0.000 1.069 177 L CA -0.818 54.186 54.840 0.273 0.000 0.865 177 L CB 1.438 43.672 42.059 0.292 0.000 1.467 177 L HN 0.490 nan 8.230 nan 0.000 0.419 178 S N -0.554 115.305 115.700 0.265 0.000 2.570 178 S HA 0.832 5.301 4.470 -0.002 0.000 0.286 178 S C -1.044 173.815 174.600 0.432 0.000 1.099 178 S CA -0.611 57.758 58.200 0.281 0.000 0.913 178 S CB 1.701 65.010 63.200 0.183 0.000 1.085 178 S HN 0.891 nan 8.310 nan 0.000 0.480 179 S N 1.225 117.170 115.700 0.409 0.000 2.548 179 S HA 0.828 5.297 4.470 -0.002 0.000 0.286 179 S C -0.896 174.031 174.600 0.545 0.000 1.098 179 S CA -0.522 57.967 58.200 0.482 0.000 0.930 179 S CB 1.093 64.560 63.200 0.445 0.000 1.070 179 S HN 0.877 nan 8.310 nan 0.000 0.480 180 S N 1.959 117.893 115.700 0.390 0.000 2.599 180 S HA 0.869 5.338 4.470 -0.002 0.000 0.287 180 S C -1.127 173.283 174.600 -0.316 0.000 1.105 180 S CA -0.759 57.505 58.200 0.107 0.000 0.899 180 S CB 1.539 64.863 63.200 0.207 0.000 1.100 180 S HN 1.013 nan 8.310 nan 0.000 0.482 181 V N 1.099 120.613 119.914 -0.666 0.000 2.808 181 V HA 0.698 4.817 4.120 -0.002 0.000 0.308 181 V C -1.132 174.683 176.094 -0.464 0.000 1.099 181 V CA -0.161 61.700 62.300 -0.731 0.000 0.920 181 V CB 2.306 33.359 31.823 -1.284 0.000 1.014 181 V HN 1.135 nan 8.190 nan 0.000 0.425 182 T N 6.056 120.429 114.554 -0.302 0.000 2.758 182 T HA 0.670 5.019 4.350 -0.002 0.000 0.285 182 T C -0.497 174.102 174.700 -0.168 0.000 0.981 182 T CA -0.250 61.735 62.100 -0.193 0.000 0.965 182 T CB 1.189 69.997 68.868 -0.100 0.000 0.927 182 T HN 1.098 nan 8.240 nan 0.000 0.448 183 V N 1.742 121.574 119.914 -0.136 0.000 2.962 183 V HA 0.768 4.887 4.120 -0.002 0.000 0.313 183 V C -3.077 173.008 176.094 -0.015 0.000 1.099 183 V CA -3.467 58.788 62.300 -0.074 0.000 0.971 183 V CB 1.683 33.468 31.823 -0.063 0.000 1.028 183 V HN 0.448 nan 8.190 nan 0.000 0.430 184 P HA 0.116 nan 4.420 nan 0.000 0.264 184 P C 0.997 178.339 177.300 0.070 0.000 1.183 184 P CA 0.660 63.778 63.100 0.031 0.000 0.763 184 P CB 0.762 32.479 31.700 0.028 0.000 0.807 185 S N 1.051 116.794 115.700 0.072 0.000 2.447 185 S HA -0.131 4.337 4.470 -0.002 0.000 0.233 185 S C 1.555 176.217 174.600 0.104 0.000 1.006 185 S CA 1.218 59.486 58.200 0.113 0.000 0.957 185 S CB -1.084 62.171 63.200 0.092 0.000 0.773 185 S HN 0.485 nan 8.310 nan 0.000 0.507 186 S N 0.380 116.121 115.700 0.067 0.000 2.515 186 S HA 0.007 4.476 4.470 -0.002 0.000 0.231 186 S C 1.620 176.251 174.600 0.052 0.000 0.987 186 S CA 1.051 59.279 58.200 0.046 0.000 0.936 186 S CB -0.655 62.563 63.200 0.030 0.000 0.766 186 S HN 0.541 nan 8.310 nan 0.000 0.528 187 T N -0.256 114.350 114.554 0.087 0.000 3.015 187 T HA 0.224 4.573 4.350 -0.002 0.000 0.250 187 T C -0.566 174.235 174.700 0.169 0.000 1.057 187 T CA -0.182 61.978 62.100 0.099 0.000 1.066 187 T CB 0.014 68.934 68.868 0.088 0.000 0.959 187 T HN 0.639 nan 8.240 nan 0.000 0.488 188 W N 2.453 123.754 121.300 0.001 0.000 2.785 188 W HA 0.496 5.154 4.660 -0.002 0.000 0.333 188 W C -2.458 174.067 176.519 0.009 0.000 1.062 188 W CA -2.280 55.070 57.345 0.008 0.000 1.233 188 W CB 1.834 31.297 29.460 0.005 0.000 1.413 188 W HN -0.154 nan 8.180 nan 0.000 0.489 189 P HA 0.058 nan 4.420 nan 0.000 0.257 189 P C 0.879 177.877 177.300 -0.503 0.000 1.325 189 P CA 0.448 62.735 63.100 -1.356 0.000 0.850 189 P CB 0.494 31.279 31.700 -1.525 0.000 1.324 190 S N 0.685 116.240 115.700 -0.241 0.000 2.369 190 S HA -0.174 4.295 4.470 -0.002 0.000 0.225 190 S C 1.047 175.607 174.600 -0.066 0.000 1.043 190 S CA 1.346 59.479 58.200 -0.112 0.000 1.074 190 S CB -0.619 62.554 63.200 -0.044 0.000 0.962 190 S HN 0.500 nan 8.310 nan 0.000 0.433 191 E N 1.605 121.803 120.200 -0.003 0.000 2.222 191 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 191 E C -0.552 176.120 176.600 0.119 0.000 0.963 191 E CA -0.830 55.599 56.400 0.048 0.000 0.837 191 E CB 0.810 30.551 29.700 0.068 0.000 1.183 191 E HN 0.253 nan 8.360 nan 0.000 0.403 192 T N -1.145 113.484 114.554 0.124 0.000 2.901 192 T HA 0.339 4.687 4.350 -0.002 0.000 0.301 192 T C 0.095 174.947 174.700 0.254 0.000 1.012 192 T CA -0.661 61.550 62.100 0.186 0.000 1.135 192 T CB 0.630 69.573 68.868 0.125 0.000 0.936 192 T HN 0.284 nan 8.240 nan 0.000 0.539 193 V N 3.597 123.721 119.914 0.350 0.000 2.487 193 V HA 0.593 4.711 4.120 -0.002 0.000 0.298 193 V C 0.028 176.316 176.094 0.322 0.000 1.028 193 V CA -0.698 61.793 62.300 0.318 0.000 0.860 193 V CB 2.043 34.006 31.823 0.233 0.000 0.991 193 V HN 1.176 nan 8.190 nan 0.000 0.427 194 T N 3.477 118.207 114.554 0.292 0.000 2.921 194 T HA 0.372 4.720 4.350 -0.002 0.000 0.297 194 T C -0.283 174.381 174.700 -0.060 0.000 1.013 194 T CA -0.456 61.721 62.100 0.129 0.000 0.990 194 T CB 1.222 70.130 68.868 0.067 0.000 1.023 194 T HN 0.962 nan 8.240 nan 0.000 0.447 195 c N 2.998 121.342 118.600 -0.426 0.000 2.401 195 c HA 0.769 5.337 4.570 -0.002 0.000 0.365 195 c C -0.035 173.769 174.090 -0.477 0.000 1.250 195 c CA -1.101 54.664 56.329 -0.940 0.000 2.131 195 c CB -0.947 40.682 42.510 -1.468 0.000 2.445 195 c HN 0.903 nan 8.230 nan 0.000 0.550 196 N N 1.383 119.820 118.700 -0.438 0.000 2.407 196 N HA 0.614 5.353 4.740 -0.002 0.000 0.277 196 N C -1.327 174.033 175.510 -0.251 0.000 0.995 196 N CA -0.516 52.380 53.050 -0.256 0.000 0.903 196 N CB 1.925 40.307 38.487 -0.175 0.000 1.218 196 N HN 0.627 nan 8.380 nan 0.000 0.487 197 V N 1.173 120.965 119.914 -0.204 0.000 2.444 197 V HA 0.791 4.909 4.120 -0.002 0.000 0.294 197 V C -0.373 175.638 176.094 -0.138 0.000 1.022 197 V CA -0.780 61.406 62.300 -0.190 0.000 0.850 197 V CB 1.279 32.980 31.823 -0.203 0.000 0.992 197 V HN 0.807 nan 8.190 nan 0.000 0.426 198 A N 3.249 125.995 122.820 -0.122 0.000 2.330 198 A HA 0.713 5.032 4.320 -0.002 0.000 0.327 198 A C -0.555 176.996 177.584 -0.055 0.000 1.155 198 A CA -0.493 51.495 52.037 -0.081 0.000 0.803 198 A CB 0.767 19.719 19.000 -0.079 0.000 1.208 198 A HN 0.981 nan 8.150 nan 0.000 0.477 199 H N 4.256 123.240 119.070 -0.144 0.000 2.791 199 H HA 0.283 4.838 4.556 -0.002 0.000 0.272 199 H C -2.287 172.986 175.328 -0.091 0.000 1.188 199 H CA -1.898 54.059 56.048 -0.151 0.000 1.436 199 H CB 1.589 31.267 29.762 -0.140 0.000 1.467 199 H HN 0.367 nan 8.280 nan 0.000 0.500 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.375 178.485 177.300 -0.317 0.000 1.150 200 P CA 1.852 64.808 63.100 -0.239 0.000 0.843 200 P CB 0.208 31.799 31.700 -0.182 0.000 0.787 201 A N -0.117 122.364 122.820 -0.565 0.000 1.972 201 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 201 A C 2.189 179.637 177.584 -0.227 0.000 1.169 201 A CA 2.213 54.016 52.037 -0.390 0.000 0.635 201 A CB -1.365 17.401 19.000 -0.390 0.000 0.810 201 A HN 0.365 nan 8.150 nan 0.000 0.446 202 S N -2.095 113.466 115.700 -0.232 0.000 2.556 202 S HA 0.219 4.688 4.470 -0.002 0.000 0.216 202 S C 0.657 175.259 174.600 0.004 0.000 0.970 202 S CA 0.769 58.988 58.200 0.032 0.000 0.912 202 S CB -0.276 63.081 63.200 0.262 0.000 0.790 202 S HN 0.825 nan 8.310 nan 0.000 0.504 203 S N 0.572 116.236 115.700 -0.059 0.000 3.587 203 S HA -0.129 4.340 4.470 -0.002 0.000 0.337 203 S C -0.011 174.580 174.600 -0.015 0.000 1.119 203 S CA 1.018 59.193 58.200 -0.041 0.000 0.976 203 S CB -2.380 60.803 63.200 -0.028 0.000 0.922 203 S HN 0.755 nan 8.310 nan 0.000 0.503 204 T N 1.571 116.129 114.554 0.006 0.000 2.807 204 T HA 0.566 4.914 4.350 -0.002 0.000 0.279 204 T C -0.263 174.435 174.700 -0.004 0.000 0.993 204 T CA -0.574 61.536 62.100 0.016 0.000 0.970 204 T CB 1.892 70.791 68.868 0.052 0.000 0.950 204 T HN 0.292 nan 8.240 nan 0.000 0.441 205 K N 2.219 122.604 120.400 -0.024 0.000 2.324 205 K HA 0.774 5.093 4.320 -0.002 0.000 0.253 205 K C -1.600 174.968 176.600 -0.053 0.000 0.932 205 K CA -0.743 55.517 56.287 -0.046 0.000 0.799 205 K CB 1.989 34.460 32.500 -0.049 0.000 1.154 205 K HN 0.400 nan 8.250 nan 0.000 0.425 206 V N 2.980 122.848 119.914 -0.077 0.000 2.841 206 V HA 0.451 4.569 4.120 -0.002 0.000 0.310 206 V C -1.752 174.281 176.094 -0.101 0.000 1.090 206 V CA -0.671 61.582 62.300 -0.079 0.000 0.930 206 V CB 2.157 33.928 31.823 -0.088 0.000 1.014 206 V HN 0.840 nan 8.190 nan 0.000 0.425 207 D N 3.993 124.343 120.400 -0.083 0.000 2.185 207 D HA 0.570 5.209 4.640 -0.002 0.000 0.247 207 D C -0.856 175.398 176.300 -0.075 0.000 1.027 207 D CA -0.308 53.638 54.000 -0.090 0.000 0.861 207 D CB 1.968 42.733 40.800 -0.058 0.000 1.202 207 D HN 0.491 nan 8.370 nan 0.000 0.453 208 K N 1.469 121.815 120.400 -0.091 0.000 2.579 208 K HA 0.208 4.526 4.320 -0.002 0.000 0.250 208 K C -0.800 175.803 176.600 0.005 0.000 0.952 208 K CA -0.683 55.579 56.287 -0.041 0.000 0.857 208 K CB 1.075 33.541 32.500 -0.057 0.000 1.123 208 K HN 0.149 nan 8.250 nan 0.000 0.433 209 K N 5.240 125.673 120.400 0.056 0.000 2.298 209 K HA 0.219 4.538 4.320 -0.002 0.000 0.280 209 K C -0.349 176.356 176.600 0.174 0.000 1.032 209 K CA -0.502 55.856 56.287 0.120 0.000 0.958 209 K CB 0.502 33.070 32.500 0.112 0.000 0.978 209 K HN 0.556 nan 8.250 nan 0.000 0.472 210 I N 5.208 125.934 120.570 0.260 0.000 2.304 210 I HA 0.180 4.349 4.170 -0.002 0.000 0.291 210 I C 0.052 176.471 176.117 0.502 0.000 1.018 210 I CA -0.584 60.900 61.300 0.306 0.000 1.260 210 I CB 0.837 38.961 38.000 0.207 0.000 1.390 210 I HN 0.293 nan 8.210 nan 0.000 0.475 211 V N 8.513 128.667 119.914 0.400 0.000 2.769 211 V HA 0.437 4.555 4.120 -0.002 0.000 0.312 211 V C -2.016 174.332 176.094 0.424 0.000 1.058 211 V CA -1.823 60.690 62.300 0.354 0.000 0.952 211 V CB 2.152 34.081 31.823 0.176 0.000 1.019 211 V HN 0.589 nan 8.190 nan 0.000 0.445 212 P HA 0.100 nan 4.420 nan 0.000 0.265 212 P C -0.376 177.041 177.300 0.194 0.000 1.187 212 P CA -0.043 63.227 63.100 0.284 0.000 0.766 212 P CB 0.321 32.043 31.700 0.037 0.000 0.820 213 R N 0.000 120.610 120.500 0.183 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 213 R CA 0.000 56.171 56.100 0.119 0.000 0.921 213 R CB 0.000 30.361 30.300 0.101 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535