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 3exi_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.870 54.840 0.051 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 0.761 120.575 119.800 0.022 0.000 2.241 2 Q HA 0.820 5.159 4.340 -0.001 0.000 0.254 2 Q C -1.150 174.813 176.000 -0.063 0.000 0.917 2 Q CA -0.751 55.051 55.803 -0.002 0.000 0.919 2 Q CB 2.444 31.168 28.738 -0.023 0.000 1.237 2 Q HN 0.677 nan 8.270 nan 0.000 0.434 3 V N 1.978 121.808 119.914 -0.141 0.000 2.638 3 V HA 0.249 4.368 4.120 -0.001 0.000 0.306 3 V C 0.172 176.134 176.094 -0.220 0.000 1.052 3 V CA -0.836 61.292 62.300 -0.286 0.000 0.885 3 V CB 2.071 33.441 31.823 -0.755 0.000 0.999 3 V HN 0.963 nan 8.190 nan 0.000 0.424 4 T N 1.567 116.034 114.554 -0.145 0.000 2.860 4 T HA 0.261 4.610 4.350 -0.001 0.000 0.299 4 T C 1.295 175.956 174.700 -0.065 0.000 1.045 4 T CA -0.260 61.805 62.100 -0.058 0.000 1.071 4 T CB 1.309 70.159 68.868 -0.031 0.000 0.985 4 T HN 0.266 nan 8.240 nan 0.000 0.537 5 V N 1.963 121.901 119.914 0.040 0.000 2.392 5 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 5 V C 2.965 179.088 176.094 0.049 0.000 1.059 5 V CA 2.331 64.653 62.300 0.037 0.000 1.051 5 V CB -1.104 30.779 31.823 0.099 0.000 0.658 5 V HN 0.978 nan 8.190 nan 0.000 0.455 6 R N 0.320 120.856 120.500 0.060 0.000 2.080 6 R HA -0.213 4.127 4.340 -0.001 0.000 0.236 6 R C 2.031 178.279 176.300 -0.086 0.000 1.137 6 R CA 2.306 58.370 56.100 -0.059 0.000 0.943 6 R CB -0.508 29.732 30.300 -0.100 0.000 0.846 6 R HN 0.451 nan 8.270 nan 0.000 0.431 7 D N 0.245 120.591 120.400 -0.090 0.000 2.221 7 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 7 D C 1.631 177.864 176.300 -0.112 0.000 0.982 7 D CA 1.391 55.329 54.000 -0.103 0.000 0.857 7 D CB -0.129 40.597 40.800 -0.124 0.000 0.934 7 D HN 0.464 nan 8.370 nan 0.000 0.475 8 A N 0.485 123.221 122.820 -0.140 0.000 1.872 8 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 8 A C 2.327 179.932 177.584 0.034 0.000 1.187 8 A CA 0.606 52.589 52.037 -0.090 0.000 0.614 8 A CB -0.587 18.342 19.000 -0.118 0.000 0.826 8 A HN 0.179 nan 8.150 nan 0.000 0.442 9 I N 0.437 121.022 120.570 0.025 0.000 2.264 9 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 9 I C 2.494 178.624 176.117 0.021 0.000 1.111 9 I CA 1.570 62.894 61.300 0.039 0.000 1.382 9 I CB -0.465 37.556 38.000 0.035 0.000 1.060 9 I HN 0.470 nan 8.210 nan 0.000 0.418 10 N N 0.922 119.618 118.700 -0.006 0.000 2.142 10 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 10 N C 1.869 177.400 175.510 0.036 0.000 1.023 10 N CA 1.413 54.464 53.050 0.002 0.000 0.852 10 N CB -0.001 38.472 38.487 -0.024 0.000 0.998 10 N HN 0.464 nan 8.380 nan 0.000 0.424 11 Q N -0.165 119.660 119.800 0.042 0.000 2.077 11 Q HA -0.116 4.224 4.340 -0.001 0.000 0.206 11 Q C 2.067 178.120 176.000 0.089 0.000 0.989 11 Q CA 1.746 57.595 55.803 0.076 0.000 0.853 11 Q CB -0.449 28.351 28.738 0.104 0.000 0.907 11 Q HN 0.468 nan 8.270 nan 0.000 0.418 12 G N 0.692 109.547 108.800 0.093 0.000 2.433 12 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 12 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 12 G C 1.406 176.334 174.900 0.046 0.000 1.186 12 G CA 0.916 46.067 45.100 0.085 0.000 0.779 12 G HN 0.180 nan 8.290 nan 0.000 0.543 13 M N 0.319 119.936 119.600 0.029 0.000 2.086 13 M HA -0.053 4.426 4.480 -0.001 0.000 0.261 13 M C 2.267 178.570 176.300 0.005 0.000 1.067 13 M CA 1.645 56.943 55.300 -0.003 0.000 1.116 13 M CB -0.450 32.142 32.600 -0.013 0.000 1.348 13 M HN 0.160 nan 8.290 nan 0.000 0.407 14 D N 0.720 121.161 120.400 0.069 0.000 2.106 14 D HA -0.195 4.444 4.640 -0.001 0.000 0.191 14 D C 1.696 178.070 176.300 0.122 0.000 0.997 14 D CA 1.807 55.901 54.000 0.157 0.000 0.834 14 D CB -0.058 40.837 40.800 0.159 0.000 0.956 14 D HN 0.415 nan 8.370 nan 0.000 0.448 15 E N -0.233 120.019 120.200 0.086 0.000 2.051 15 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 15 E C 2.167 178.786 176.600 0.032 0.000 0.991 15 E CA 0.962 57.405 56.400 0.071 0.000 0.799 15 E CB -0.021 29.722 29.700 0.071 0.000 0.748 15 E HN 0.317 nan 8.360 nan 0.000 0.449 16 E N 0.688 120.889 120.200 0.002 0.000 2.110 16 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 16 E C 2.234 178.789 176.600 -0.075 0.000 0.988 16 E CA 0.699 57.080 56.400 -0.031 0.000 0.804 16 E CB -0.178 29.498 29.700 -0.041 0.000 0.745 16 E HN 0.303 nan 8.360 nan 0.000 0.458 17 L N 0.636 121.774 121.223 -0.141 0.000 2.017 17 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 17 L C 2.620 179.372 176.870 -0.197 0.000 1.073 17 L CA 1.394 56.050 54.840 -0.307 0.000 0.745 17 L CB -0.300 41.311 42.059 -0.748 0.000 0.894 17 L HN 0.109 nan 8.230 nan 0.000 0.432 18 E N 0.177 120.367 120.200 -0.016 0.000 2.077 18 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 18 E C 2.358 178.989 176.600 0.053 0.000 0.989 18 E CA 1.096 57.573 56.400 0.127 0.000 0.800 18 E CB 0.032 29.839 29.700 0.178 0.000 0.746 18 E HN 0.268 nan 8.360 nan 0.000 0.452 19 R N 0.008 120.521 120.500 0.022 0.000 2.148 19 R HA -0.084 4.255 4.340 -0.001 0.000 0.223 19 R C -0.293 176.007 176.300 -0.000 0.000 1.088 19 R CA 1.282 57.390 56.100 0.013 0.000 0.985 19 R CB 0.301 30.606 30.300 0.009 0.000 0.880 19 R HN -0.006 nan 8.270 nan 0.000 0.451 20 D N 0.062 120.451 120.400 -0.018 0.000 2.736 20 D HA 0.079 4.718 4.640 -0.001 0.000 0.243 20 D C -0.329 175.957 176.300 -0.023 0.000 1.304 20 D CA -0.362 53.627 54.000 -0.017 0.000 0.934 20 D CB 1.760 42.547 40.800 -0.021 0.000 1.382 20 D HN 0.079 nan 8.370 nan 0.000 0.571 21 E N 1.645 121.840 120.200 -0.007 0.000 2.331 21 E HA -0.148 4.201 4.350 -0.001 0.000 0.199 21 E C 0.909 177.515 176.600 0.011 0.000 1.008 21 E CA 0.882 57.281 56.400 -0.003 0.000 0.843 21 E CB 0.388 30.091 29.700 0.006 0.000 0.761 21 E HN 0.393 nan 8.360 nan 0.000 0.507 22 K N 0.306 120.719 120.400 0.021 0.000 2.459 22 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 22 K C 0.085 176.750 176.600 0.109 0.000 1.030 22 K CA 0.006 56.330 56.287 0.061 0.000 1.026 22 K CB 0.647 33.172 32.500 0.041 0.000 0.809 22 K HN -0.093 nan 8.250 nan 0.000 0.504 23 V N 3.060 122.996 119.914 0.036 0.000 2.530 23 V HA 0.183 4.302 4.120 -0.001 0.000 0.282 23 V C -0.284 175.852 176.094 0.070 0.000 1.048 23 V CA -0.289 62.004 62.300 -0.011 0.000 0.997 23 V CB 0.003 31.771 31.823 -0.091 0.000 0.987 23 V HN 0.122 nan 8.190 nan 0.000 0.477 24 F N 4.456 124.337 119.950 -0.116 0.000 2.664 24 F HA 0.881 5.407 4.527 -0.001 0.000 0.317 24 F C -1.392 174.346 175.800 -0.103 0.000 1.108 24 F CA -1.768 56.165 58.000 -0.111 0.000 0.957 24 F CB 1.655 40.610 39.000 -0.074 0.000 1.365 24 F HN 0.341 nan 8.300 nan 0.000 0.475 25 L N 3.790 125.004 121.223 -0.016 0.000 2.362 25 L HA 0.841 5.180 4.340 -0.001 0.000 0.275 25 L C -1.425 175.435 176.870 -0.017 0.000 0.998 25 L CA -1.016 53.753 54.840 -0.117 0.000 0.820 25 L CB 1.716 43.744 42.059 -0.052 0.000 1.270 25 L HN 0.923 nan 8.230 nan 0.000 0.415 26 L N 2.888 124.040 121.223 -0.118 0.000 2.445 26 L HA 1.140 5.479 4.340 -0.001 0.000 0.262 26 L C -0.491 176.227 176.870 -0.253 0.000 0.974 26 L CA -0.056 54.730 54.840 -0.089 0.000 0.822 26 L CB 2.067 44.153 42.059 0.046 0.000 1.339 26 L HN 0.850 nan 8.230 nan 0.000 0.409 27 G N 1.385 109.963 108.800 -0.370 0.000 2.327 27 G HA2 0.183 4.142 3.960 -0.001 0.000 0.291 27 G HA3 0.183 4.142 3.960 -0.001 0.000 0.291 27 G C -1.824 172.803 174.900 -0.455 0.000 1.290 27 G CA -0.920 43.800 45.100 -0.632 0.000 0.857 27 G HN 0.774 nan 8.290 nan 0.000 0.520 28 E N 0.870 120.851 120.200 -0.365 0.000 2.324 28 E HA 0.388 4.737 4.350 -0.001 0.000 0.271 28 E C 0.133 176.660 176.600 -0.122 0.000 1.028 28 E CA 0.567 56.855 56.400 -0.187 0.000 0.890 28 E CB 0.480 30.151 29.700 -0.049 0.000 1.004 28 E HN 0.596 nan 8.360 nan 0.000 0.431 29 E N 0.147 120.276 120.200 -0.118 0.000 3.370 29 E HA -0.299 4.051 4.350 -0.001 0.000 0.291 29 E C 1.136 177.680 176.600 -0.094 0.000 0.916 29 E CA 0.590 56.928 56.400 -0.103 0.000 0.981 29 E CB -1.826 27.821 29.700 -0.088 0.000 1.498 29 E HN 0.507 nan 8.360 nan 0.000 0.452 30 V N -2.956 116.903 119.914 -0.091 0.000 2.867 30 V HA -0.039 4.080 4.120 -0.001 0.000 0.260 30 V C 1.939 178.026 176.094 -0.011 0.000 1.099 30 V CA 1.990 64.259 62.300 -0.052 0.000 1.122 30 V CB -0.225 31.568 31.823 -0.051 0.000 0.708 30 V HN 0.408 nan 8.190 nan 0.000 0.490 31 A N -0.736 122.051 122.820 -0.054 0.000 2.308 31 A HA 0.339 4.659 4.320 -0.001 0.000 0.217 31 A C 1.013 178.491 177.584 -0.177 0.000 1.216 31 A CA -0.193 51.800 52.037 -0.073 0.000 0.864 31 A CB -0.190 18.669 19.000 -0.235 0.000 0.902 31 A HN 0.714 nan 8.150 nan 0.000 0.499 32 Q N -1.627 118.102 119.800 -0.119 0.000 2.256 32 Q HA 0.346 4.686 4.340 -0.001 0.000 0.257 32 Q C 0.046 176.054 176.000 0.014 0.000 0.936 32 Q CA -0.796 54.948 55.803 -0.098 0.000 0.903 32 Q CB 1.130 29.804 28.738 -0.107 0.000 1.263 32 Q HN 0.397 nan 8.270 nan 0.000 0.440 33 Y N 1.999 122.257 120.300 -0.070 0.000 2.241 33 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 33 Y C 0.054 175.937 175.900 -0.029 0.000 1.166 33 Y CA 1.719 59.806 58.100 -0.022 0.000 1.203 33 Y CB 0.622 39.076 38.460 -0.009 0.000 0.977 33 Y HN 0.596 nan 8.280 nan 0.000 0.529 34 D N -1.229 119.157 120.400 -0.022 0.000 2.849 34 D HA 0.335 4.975 4.640 -0.001 0.000 0.314 34 D C 0.289 176.541 176.300 -0.081 0.000 1.210 34 D CA 0.605 54.554 54.000 -0.084 0.000 0.756 34 D CB 0.342 41.127 40.800 -0.025 0.000 1.222 34 D HN 0.233 nan 8.370 nan 0.000 0.521 35 G N 0.794 109.532 108.800 -0.104 0.000 2.327 35 G HA2 0.178 4.138 3.960 -0.001 0.000 0.159 35 G HA3 0.178 4.138 3.960 -0.001 0.000 0.159 35 G C 0.771 175.580 174.900 -0.151 0.000 1.056 35 G CA 0.107 45.138 45.100 -0.116 0.000 0.751 35 G HN 0.914 nan 8.290 nan 0.000 0.488 36 A N -0.590 122.115 122.820 -0.193 0.000 5.123 36 A HA -0.289 4.030 4.320 -0.001 0.000 0.337 36 A C 1.023 178.257 177.584 -0.582 0.000 1.775 36 A CA 2.511 54.342 52.037 -0.344 0.000 0.704 36 A CB -1.226 17.677 19.000 -0.163 0.000 1.426 36 A HN 1.639 nan 8.150 nan 0.000 0.391 37 Y N 0.606 120.900 120.300 -0.010 0.000 2.681 37 Y HA 0.481 5.030 4.550 -0.001 0.000 0.267 37 Y C 0.983 176.789 175.900 -0.158 0.000 1.166 37 Y CA 0.383 58.466 58.100 -0.028 0.000 1.209 37 Y CB 0.599 39.109 38.460 0.083 0.000 1.161 37 Y HN 0.554 nan 8.280 nan 0.000 0.534 38 K N -1.990 118.354 120.400 -0.094 0.000 3.407 38 K HA -0.200 4.119 4.320 -0.001 0.000 0.312 38 K C 0.859 177.355 176.600 -0.174 0.000 1.302 38 K CA 0.825 57.018 56.287 -0.156 0.000 0.931 38 K CB -2.113 30.290 32.500 -0.162 0.000 1.257 38 K HN 0.296 nan 8.250 nan 0.000 0.454 39 V N -0.572 119.223 119.914 -0.198 0.000 2.515 39 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 39 V C 1.462 177.486 176.094 -0.116 0.000 1.058 39 V CA 2.229 64.393 62.300 -0.227 0.000 1.064 39 V CB -0.073 31.555 31.823 -0.327 0.000 0.675 39 V HN 0.380 nan 8.190 nan 0.000 0.461 40 S N -1.046 114.608 115.700 -0.078 0.000 2.597 40 S HA 0.166 4.635 4.470 -0.001 0.000 0.224 40 S C 0.853 175.455 174.600 0.003 0.000 0.955 40 S CA -0.409 57.780 58.200 -0.019 0.000 0.933 40 S CB -0.292 62.908 63.200 0.002 0.000 0.788 40 S HN 0.568 nan 8.310 nan 0.000 0.488 41 R N 1.338 121.802 120.500 -0.061 0.000 2.583 41 R HA 0.248 4.587 4.340 -0.001 0.000 0.274 41 R C 1.359 177.688 176.300 0.049 0.000 0.998 41 R CA 1.389 57.445 56.100 -0.074 0.000 1.081 41 R CB -0.230 29.913 30.300 -0.262 0.000 0.940 41 R HN 0.324 nan 8.270 nan 0.000 0.413 42 G N 3.329 112.229 108.800 0.167 0.000 2.284 42 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.247 42 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.247 42 G C 0.751 175.749 174.900 0.164 0.000 1.012 42 G CA 0.336 45.549 45.100 0.189 0.000 0.618 42 G HN 0.548 nan 8.290 nan 0.000 0.521 43 L N -1.257 120.078 121.223 0.187 0.000 1.994 43 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 43 L C 2.555 179.586 176.870 0.268 0.000 1.071 43 L CA 2.312 57.301 54.840 0.248 0.000 0.745 43 L CB -0.534 41.675 42.059 0.250 0.000 0.892 43 L HN 0.492 nan 8.230 nan 0.000 0.431 44 W N 1.495 122.864 121.300 0.115 0.000 2.318 44 W HA -0.274 4.386 4.660 -0.001 0.000 0.313 44 W C 2.689 179.242 176.519 0.057 0.000 1.221 44 W CA 1.889 59.291 57.345 0.095 0.000 1.266 44 W CB -0.103 29.396 29.460 0.066 0.000 1.150 44 W HN -0.048 nan 8.180 nan 0.000 0.496 45 K N 0.429 120.855 120.400 0.043 0.000 2.103 45 K HA -0.288 4.031 4.320 -0.001 0.000 0.207 45 K C 2.099 178.495 176.600 -0.340 0.000 1.048 45 K CA 2.032 58.189 56.287 -0.217 0.000 0.930 45 K CB -0.284 32.234 32.500 0.030 0.000 0.716 45 K HN 0.177 nan 8.250 nan 0.000 0.444 46 K N -1.067 119.156 120.400 -0.295 0.000 2.186 46 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 46 K C 1.070 177.300 176.600 -0.617 0.000 1.052 46 K CA 1.054 57.045 56.287 -0.492 0.000 0.965 46 K CB 0.152 32.279 32.500 -0.622 0.000 0.746 46 K HN 0.090 nan 8.250 nan 0.000 0.457 47 Y N -0.422 119.763 120.300 -0.191 0.000 2.430 47 Y HA 0.350 4.899 4.550 -0.001 0.000 0.254 47 Y C 0.848 176.608 175.900 -0.233 0.000 1.088 47 Y CA 0.094 58.100 58.100 -0.156 0.000 1.267 47 Y CB 1.102 39.527 38.460 -0.058 0.000 1.204 47 Y HN 0.238 nan 8.280 nan 0.000 0.515 48 G N 0.694 109.263 108.800 -0.385 0.000 2.782 48 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.228 48 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.228 48 G C 0.065 174.915 174.900 -0.083 0.000 1.372 48 G CA -0.010 44.785 45.100 -0.509 0.000 0.862 48 G HN 0.165 nan 8.290 nan 0.000 0.547 49 D N -0.162 120.317 120.400 0.131 0.000 2.219 49 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 49 D C 2.214 178.598 176.300 0.139 0.000 0.970 49 D CA 1.405 55.581 54.000 0.292 0.000 0.851 49 D CB -0.031 40.911 40.800 0.237 0.000 0.943 49 D HN 0.595 nan 8.370 nan 0.000 0.488 50 K N 0.627 121.064 120.400 0.062 0.000 2.097 50 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 50 K C 1.747 178.348 176.600 0.001 0.000 1.050 50 K CA 0.967 57.256 56.287 0.003 0.000 0.938 50 K CB 0.307 32.796 32.500 -0.018 0.000 0.718 50 K HN 0.006 nan 8.250 nan 0.000 0.442 51 R N -0.475 120.066 120.500 0.069 0.000 2.287 51 R HA 0.226 4.565 4.340 -0.001 0.000 0.197 51 R C -0.018 176.388 176.300 0.177 0.000 0.900 51 R CA -0.049 56.113 56.100 0.104 0.000 1.052 51 R CB 0.856 31.193 30.300 0.061 0.000 1.117 51 R HN 0.109 nan 8.270 nan 0.000 0.568 52 I N 2.659 123.353 120.570 0.208 0.000 2.359 52 I HA 0.372 4.541 4.170 -0.001 0.000 0.284 52 I C -0.433 175.832 176.117 0.246 0.000 1.018 52 I CA -0.452 60.996 61.300 0.246 0.000 1.173 52 I CB 1.180 39.385 38.000 0.342 0.000 1.326 52 I HN 0.002 nan 8.210 nan 0.000 0.462 53 I N 4.882 125.539 120.570 0.146 0.000 2.411 53 I HA 0.248 4.417 4.170 -0.001 0.000 0.284 53 I C -0.302 175.806 176.117 -0.014 0.000 1.012 53 I CA -0.633 60.718 61.300 0.085 0.000 1.119 53 I CB 1.877 39.938 38.000 0.101 0.000 1.261 53 I HN 0.339 nan 8.210 nan 0.000 0.448 54 D N 4.738 125.109 120.400 -0.050 0.000 2.390 54 D HA 0.204 4.843 4.640 -0.001 0.000 0.249 54 D C 0.272 176.497 176.300 -0.126 0.000 1.144 54 D CA 0.422 54.355 54.000 -0.112 0.000 0.880 54 D CB 1.328 42.056 40.800 -0.120 0.000 1.182 54 D HN 0.538 nan 8.370 nan 0.000 0.451 55 T N -0.267 114.161 114.554 -0.212 0.000 2.918 55 T HA 0.686 5.036 4.350 -0.001 0.000 0.286 55 T C -2.437 172.202 174.700 -0.102 0.000 1.026 55 T CA -1.898 60.087 62.100 -0.192 0.000 1.031 55 T CB 1.625 70.218 68.868 -0.457 0.000 1.046 55 T HN -0.020 nan 8.240 nan 0.000 0.479 56 P HA 0.279 nan 4.420 nan 0.000 0.272 56 P C -0.238 177.122 177.300 0.100 0.000 1.254 56 P CA -0.610 62.512 63.100 0.036 0.000 0.795 56 P CB 0.239 31.976 31.700 0.061 0.000 1.022 57 I N 0.540 121.161 120.570 0.086 0.000 2.268 57 I HA 0.054 4.224 4.170 -0.001 0.000 0.298 57 I C -0.050 176.148 176.117 0.134 0.000 1.185 57 I CA 0.756 62.124 61.300 0.114 0.000 1.548 57 I CB -0.823 37.187 38.000 0.016 0.000 1.492 57 I HN 0.102 nan 8.210 nan 0.000 0.711 58 S N 3.079 118.939 115.700 0.265 0.000 2.317 58 S HA 0.189 4.658 4.470 -0.001 0.000 0.144 58 S C 0.693 175.282 174.600 -0.019 0.000 1.660 58 S CA -0.571 57.717 58.200 0.147 0.000 1.273 58 S CB 0.733 64.039 63.200 0.177 0.000 1.330 58 S HN 0.447 nan 8.310 nan 0.000 0.395 59 E N 1.547 121.649 120.200 -0.162 0.000 2.051 59 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 59 E C 1.915 178.222 176.600 -0.488 0.000 0.991 59 E CA 1.232 57.298 56.400 -0.557 0.000 0.799 59 E CB -0.120 29.479 29.700 -0.169 0.000 0.748 59 E HN 0.621 nan 8.360 nan 0.000 0.449 60 M N -0.110 119.373 119.600 -0.195 0.000 2.080 60 M HA -0.061 4.418 4.480 -0.001 0.000 0.260 60 M C 2.020 178.262 176.300 -0.096 0.000 1.068 60 M CA 2.204 57.439 55.300 -0.108 0.000 1.109 60 M CB -0.630 31.943 32.600 -0.045 0.000 1.342 60 M HN 0.142 nan 8.290 nan 0.000 0.405 61 G N -0.103 108.654 108.800 -0.070 0.000 2.421 61 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 61 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 61 G C 1.194 176.136 174.900 0.069 0.000 1.171 61 G CA 1.109 46.221 45.100 0.019 0.000 0.775 61 G HN 0.688 nan 8.290 nan 0.000 0.543 62 F N 1.146 121.148 119.950 0.087 0.000 2.456 62 F HA 0.533 5.059 4.527 -0.001 0.000 0.298 62 F C 2.400 178.252 175.800 0.086 0.000 1.104 62 F CA 0.155 58.200 58.000 0.075 0.000 1.435 62 F CB -0.547 38.484 39.000 0.051 0.000 1.078 62 F HN 0.198 nan 8.300 nan 0.000 0.546 63 A N 1.441 124.179 122.820 -0.137 0.000 1.929 63 A HA 0.181 4.501 4.320 -0.001 0.000 0.216 63 A C 2.474 180.174 177.584 0.193 0.000 1.176 63 A CA 1.216 53.316 52.037 0.104 0.000 0.628 63 A CB -1.603 17.475 19.000 0.130 0.000 0.816 63 A HN 0.479 nan 8.150 nan 0.000 0.444 64 G N 0.278 109.150 108.800 0.120 0.000 2.421 64 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 64 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 64 G C 1.529 176.510 174.900 0.135 0.000 1.171 64 G CA 1.112 46.286 45.100 0.122 0.000 0.775 64 G HN 0.443 nan 8.290 nan 0.000 0.543 65 I N 1.448 122.106 120.570 0.146 0.000 2.151 65 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 65 I C 3.304 179.528 176.117 0.178 0.000 1.080 65 I CA 1.183 62.578 61.300 0.158 0.000 1.339 65 I CB -0.263 37.842 38.000 0.176 0.000 1.039 65 I HN 0.274 nan 8.210 nan 0.000 0.409 66 A N 0.252 123.185 122.820 0.189 0.000 1.902 66 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 66 A C 2.411 180.042 177.584 0.078 0.000 1.181 66 A CA 1.623 53.736 52.037 0.127 0.000 0.623 66 A CB -0.884 18.128 19.000 0.019 0.000 0.818 66 A HN 0.253 nan 8.150 nan 0.000 0.443 67 V N -0.090 119.894 119.914 0.117 0.000 2.343 67 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 67 V C 2.810 178.966 176.094 0.102 0.000 1.051 67 V CA 1.965 64.336 62.300 0.117 0.000 1.036 67 V CB -1.406 30.534 31.823 0.196 0.000 0.654 67 V HN 0.610 nan 8.190 nan 0.000 0.451 68 G N -0.473 108.393 108.800 0.109 0.000 2.422 68 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 68 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 68 G C 1.731 176.689 174.900 0.095 0.000 1.146 68 G CA 0.969 46.125 45.100 0.093 0.000 0.769 68 G HN 0.607 nan 8.290 nan 0.000 0.547 69 A N 0.954 123.850 122.820 0.127 0.000 1.969 69 A HA 0.358 4.678 4.320 -0.001 0.000 0.218 69 A C 2.747 180.412 177.584 0.135 0.000 1.169 69 A CA 1.999 54.130 52.037 0.156 0.000 0.635 69 A CB -0.548 18.642 19.000 0.317 0.000 0.810 69 A HN 0.669 nan 8.150 nan 0.000 0.445 70 A N -0.397 122.480 122.820 0.094 0.000 1.873 70 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 70 A C 2.225 179.841 177.584 0.054 0.000 1.186 70 A CA 1.605 53.670 52.037 0.046 0.000 0.616 70 A CB -0.549 18.445 19.000 -0.011 0.000 0.823 70 A HN 0.493 nan 8.150 nan 0.000 0.442 71 M N -0.341 119.298 119.600 0.065 0.000 2.106 71 M HA -0.229 4.250 4.480 -0.001 0.000 0.259 71 M C 2.296 178.631 176.300 0.059 0.000 1.068 71 M CA 1.699 57.040 55.300 0.067 0.000 1.100 71 M CB -0.455 32.188 32.600 0.072 0.000 1.351 71 M HN 0.474 nan 8.290 nan 0.000 0.404 72 A N -0.674 122.181 122.820 0.058 0.000 2.239 72 A HA 0.284 4.603 4.320 -0.001 0.000 0.209 72 A C 1.682 179.293 177.584 0.045 0.000 1.171 72 A CA 1.120 53.185 52.037 0.047 0.000 0.768 72 A CB -0.667 18.358 19.000 0.043 0.000 0.790 72 A HN 0.719 nan 8.150 nan 0.000 0.478 73 G N -2.496 106.334 108.800 0.050 0.000 2.211 73 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.201 73 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.201 73 G C -0.012 174.917 174.900 0.049 0.000 0.997 73 G CA 0.070 45.195 45.100 0.041 0.000 0.652 73 G HN 0.292 nan 8.290 nan 0.000 0.500 74 L N 0.521 121.793 121.223 0.082 0.000 2.479 74 L HA 0.706 5.045 4.340 -0.001 0.000 0.248 74 L C 1.151 178.081 176.870 0.100 0.000 1.205 74 L CA -0.240 54.682 54.840 0.137 0.000 0.817 74 L CB 0.502 42.712 42.059 0.252 0.000 1.162 74 L HN 0.256 nan 8.230 nan 0.000 0.486 75 R N 1.424 121.978 120.500 0.090 0.000 2.564 75 R HA 0.305 4.644 4.340 -0.001 0.000 0.282 75 R C -2.414 173.713 176.300 -0.288 0.000 1.573 75 R CA -1.487 54.568 56.100 -0.075 0.000 1.588 75 R CB 0.604 30.866 30.300 -0.063 0.000 1.154 75 R HN 0.389 nan 8.270 nan 0.000 0.606 76 P HA 0.107 nan 4.420 nan 0.000 0.276 76 P C -0.254 176.665 177.300 -0.636 0.000 1.230 76 P CA -0.003 62.518 63.100 -0.965 0.000 0.776 76 P CB 1.112 32.353 31.700 -0.765 0.000 0.888 77 I N 3.238 123.438 120.570 -0.616 0.000 2.307 77 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 77 I C 0.614 176.498 176.117 -0.388 0.000 1.021 77 I CA -0.554 60.506 61.300 -0.399 0.000 1.224 77 I CB 0.840 38.680 38.000 -0.267 0.000 1.376 77 I HN 0.314 nan 8.210 nan 0.000 0.470 78 C N 7.161 126.225 119.300 -0.394 0.000 2.239 78 C HA 0.312 4.771 4.460 -0.001 0.000 0.325 78 C C 0.348 175.176 174.990 -0.270 0.000 1.231 78 C CA -0.425 58.403 59.018 -0.318 0.000 1.652 78 C CB -0.135 27.395 27.740 -0.349 0.000 2.284 78 C HN 0.831 nan 8.230 nan 0.000 0.499 79 E N 4.831 124.906 120.200 -0.209 0.000 2.167 79 E HA 0.365 4.714 4.350 -0.001 0.000 0.284 79 E C -1.140 175.383 176.600 -0.128 0.000 1.016 79 E CA -0.383 55.937 56.400 -0.134 0.000 0.817 79 E CB 0.527 30.187 29.700 -0.066 0.000 1.080 79 E HN 0.646 nan 8.360 nan 0.000 0.397 80 F N 4.231 124.178 119.950 -0.005 0.000 2.410 80 F HA 0.180 4.707 4.527 -0.001 0.000 0.348 80 F C 1.398 177.212 175.800 0.024 0.000 1.106 80 F CA -0.401 57.579 58.000 -0.034 0.000 1.163 80 F CB 1.048 39.767 39.000 -0.468 0.000 1.129 80 F HN 0.614 nan 8.300 nan 0.000 0.516 81 M N 1.010 120.847 119.600 0.395 0.000 2.108 81 M HA -0.111 4.368 4.480 -0.001 0.000 0.261 81 M C 0.520 176.954 176.300 0.222 0.000 1.066 81 M CA 1.767 57.279 55.300 0.352 0.000 1.107 81 M CB 0.023 32.918 32.600 0.492 0.000 1.356 81 M HN 0.768 nan 8.290 nan 0.000 0.406 82 T N -4.386 110.091 114.554 -0.128 0.000 2.883 82 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 82 T C 0.095 174.599 174.700 -0.327 0.000 1.117 82 T CA -0.851 61.109 62.100 -0.233 0.000 1.006 82 T CB 0.660 69.268 68.868 -0.434 0.000 1.191 82 T HN 0.121 nan 8.240 nan 0.000 0.508 83 F N 1.164 121.022 119.950 -0.152 0.000 2.451 83 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 83 F C 2.396 177.793 175.800 -0.672 0.000 1.101 83 F CA 0.697 58.489 58.000 -0.348 0.000 1.436 83 F CB -0.316 38.556 39.000 -0.213 0.000 1.074 83 F HN 0.568 nan 8.300 nan 0.000 0.553 84 N N -0.178 118.369 118.700 -0.255 0.000 2.223 84 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 84 N C 1.536 176.966 175.510 -0.133 0.000 1.016 84 N CA 1.261 54.237 53.050 -0.122 0.000 0.863 84 N CB -0.387 37.954 38.487 -0.244 0.000 0.983 84 N HN 0.230 nan 8.380 nan 0.000 0.429 85 F N 1.306 121.119 119.950 -0.228 0.000 2.615 85 F HA 0.055 4.581 4.527 -0.001 0.000 0.297 85 F C 2.570 178.109 175.800 -0.435 0.000 1.124 85 F CA -0.047 57.828 58.000 -0.209 0.000 1.451 85 F CB -1.103 37.868 39.000 -0.047 0.000 1.103 85 F HN 0.007 nan 8.300 nan 0.000 0.569 86 S N -0.321 114.958 115.700 -0.701 0.000 2.442 86 S HA -0.213 4.257 4.470 -0.001 0.000 0.236 86 S C 1.962 176.212 174.600 -0.584 0.000 1.007 86 S CA 0.725 58.138 58.200 -1.313 0.000 0.965 86 S CB -0.665 61.675 63.200 -1.434 0.000 0.773 86 S HN 0.370 nan 8.310 nan 0.000 0.504 87 M N 1.193 120.590 119.600 -0.338 0.000 2.149 87 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 87 M C 2.588 178.855 176.300 -0.054 0.000 1.064 87 M CA 1.648 56.899 55.300 -0.083 0.000 1.102 87 M CB -0.613 32.033 32.600 0.076 0.000 1.369 87 M HN 0.486 nan 8.290 nan 0.000 0.408 88 Q N -0.492 119.261 119.800 -0.078 0.000 2.226 88 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 88 Q C 1.597 177.555 176.000 -0.071 0.000 0.975 88 Q CA 1.494 57.264 55.803 -0.054 0.000 0.866 88 Q CB -0.132 28.575 28.738 -0.052 0.000 0.915 88 Q HN 0.563 nan 8.270 nan 0.000 0.440 89 A N -0.024 122.724 122.820 -0.119 0.000 2.465 89 A HA 0.155 4.475 4.320 -0.001 0.000 0.255 89 A C 1.571 179.119 177.584 -0.060 0.000 1.274 89 A CA -0.284 51.711 52.037 -0.071 0.000 0.920 89 A CB -0.130 18.878 19.000 0.013 0.000 1.033 89 A HN 0.297 nan 8.150 nan 0.000 0.516 90 I N -0.283 120.248 120.570 -0.064 0.000 2.394 90 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 90 I C 1.934 178.052 176.117 0.002 0.000 1.136 90 I CA 1.969 63.257 61.300 -0.019 0.000 1.425 90 I CB 0.080 38.088 38.000 0.013 0.000 1.079 90 I HN 0.508 nan 8.210 nan 0.000 0.425 91 D N -0.401 119.997 120.400 -0.003 0.000 2.144 91 D HA -0.251 4.388 4.640 -0.001 0.000 0.199 91 D C 2.136 178.453 176.300 0.029 0.000 0.984 91 D CA 1.151 55.156 54.000 0.008 0.000 0.834 91 D CB 0.148 40.950 40.800 0.005 0.000 0.955 91 D HN 0.284 nan 8.370 nan 0.000 0.465 92 Q N 0.064 119.884 119.800 0.033 0.000 2.061 92 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 92 Q C 2.582 178.629 176.000 0.078 0.000 0.984 92 Q CA 1.014 56.859 55.803 0.070 0.000 0.846 92 Q CB -0.613 28.181 28.738 0.094 0.000 0.902 92 Q HN 0.335 nan 8.270 nan 0.000 0.421 93 V N 1.143 121.042 119.914 -0.026 0.000 2.332 93 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 93 V C 2.269 178.402 176.094 0.064 0.000 1.055 93 V CA 1.415 63.647 62.300 -0.112 0.000 1.038 93 V CB -0.438 31.244 31.823 -0.236 0.000 0.651 93 V HN 0.234 nan 8.190 nan 0.000 0.450 94 I N -0.143 120.470 120.570 0.071 0.000 2.499 94 I HA 0.009 4.179 4.170 -0.001 0.000 0.243 94 I C 2.128 178.285 176.117 0.066 0.000 1.085 94 I CA 1.194 62.541 61.300 0.077 0.000 1.422 94 I CB -1.357 36.669 38.000 0.044 0.000 1.165 94 I HN 0.298 nan 8.210 nan 0.000 0.440 95 N N 0.568 119.300 118.700 0.053 0.000 2.333 95 N HA -0.026 4.713 4.740 -0.001 0.000 0.178 95 N C 1.882 177.435 175.510 0.073 0.000 1.018 95 N CA 0.930 54.011 53.050 0.052 0.000 0.882 95 N CB 0.134 38.641 38.487 0.034 0.000 0.984 95 N HN 0.159 nan 8.380 nan 0.000 0.434 96 S N -0.236 115.517 115.700 0.088 0.000 2.470 96 S HA 0.253 4.722 4.470 -0.001 0.000 0.222 96 S C 1.748 176.429 174.600 0.136 0.000 1.024 96 S CA 0.476 58.739 58.200 0.106 0.000 0.931 96 S CB 0.469 63.734 63.200 0.108 0.000 0.791 96 S HN 0.419 nan 8.310 nan 0.000 0.513 97 A N 1.492 124.410 122.820 0.164 0.000 1.944 97 A HA 0.651 4.970 4.320 -0.001 0.000 0.209 97 A C 2.223 179.910 177.584 0.171 0.000 1.328 97 A CA 0.826 52.983 52.037 0.199 0.000 0.693 97 A CB -1.253 17.944 19.000 0.328 0.000 0.994 97 A HN 0.395 nan 8.150 nan 0.000 0.485 98 A N 0.473 123.387 122.820 0.158 0.000 1.865 98 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 98 A C 2.002 179.661 177.584 0.124 0.000 1.191 98 A CA 1.980 54.096 52.037 0.131 0.000 0.623 98 A CB -0.525 18.540 19.000 0.109 0.000 0.826 98 A HN 0.483 nan 8.150 nan 0.000 0.444 99 K N -0.917 119.550 120.400 0.112 0.000 2.459 99 K HA 0.031 4.350 4.320 -0.001 0.000 0.193 99 K C 1.666 178.368 176.600 0.170 0.000 1.030 99 K CA 0.978 57.334 56.287 0.115 0.000 1.026 99 K CB -0.069 32.478 32.500 0.078 0.000 0.809 99 K HN 0.440 nan 8.250 nan 0.000 0.504 100 T N 0.288 114.945 114.554 0.171 0.000 2.851 100 T HA -0.134 4.215 4.350 -0.001 0.000 0.262 100 T C 1.367 176.183 174.700 0.193 0.000 1.043 100 T CA 0.858 63.056 62.100 0.162 0.000 1.140 100 T CB -0.256 68.698 68.868 0.144 0.000 0.872 100 T HN 0.232 nan 8.240 nan 0.000 0.446 101 Y N 0.611 120.971 120.300 0.100 0.000 2.181 101 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 101 Y C 2.196 178.157 175.900 0.103 0.000 1.146 101 Y CA 1.011 59.162 58.100 0.086 0.000 1.164 101 Y CB -0.539 37.971 38.460 0.084 0.000 0.982 101 Y HN 0.277 nan 8.280 nan 0.000 0.515 102 Y N -0.060 120.297 120.300 0.094 0.000 2.070 102 Y HA -0.346 4.203 4.550 -0.001 0.000 0.280 102 Y C 2.464 178.335 175.900 -0.048 0.000 1.148 102 Y CA 2.426 60.528 58.100 0.003 0.000 1.125 102 Y CB -0.459 38.030 38.460 0.049 0.000 0.975 102 Y HN 0.098 nan 8.280 nan 0.000 0.492 103 M N -0.527 119.165 119.600 0.154 0.000 2.213 103 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 103 M C 2.062 178.325 176.300 -0.061 0.000 1.062 103 M CA 1.886 57.218 55.300 0.054 0.000 1.105 103 M CB -0.460 32.198 32.600 0.097 0.000 1.385 103 M HN 0.441 nan 8.290 nan 0.000 0.417 104 S N -0.434 115.220 115.700 -0.078 0.000 2.603 104 S HA 0.180 4.650 4.470 -0.001 0.000 0.220 104 S C 1.391 175.866 174.600 -0.209 0.000 0.967 104 S CA 0.347 58.479 58.200 -0.114 0.000 0.920 104 S CB -0.570 62.582 63.200 -0.081 0.000 0.773 104 S HN 0.677 nan 8.310 nan 0.000 0.529 105 G N 0.722 109.346 108.800 -0.294 0.000 2.221 105 G HA2 0.083 4.042 3.960 -0.001 0.000 0.265 105 G HA3 0.083 4.042 3.960 -0.001 0.000 0.265 105 G C 0.993 175.650 174.900 -0.405 0.000 1.041 105 G CA 0.253 45.154 45.100 -0.332 0.000 0.807 105 G HN 1.874 nan 8.290 nan 0.000 0.502 106 G N -1.937 106.434 108.800 -0.715 0.000 2.141 106 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 106 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 106 G C 1.045 175.589 174.900 -0.593 0.000 0.982 106 G CA 0.833 45.260 45.100 -1.122 0.000 0.662 106 G HN 1.338 nan 8.290 nan 0.000 0.527 107 L N -0.933 120.084 121.223 -0.344 0.000 2.253 107 L HA 0.391 4.731 4.340 -0.001 0.000 0.205 107 L C 1.421 178.304 176.870 0.022 0.000 1.078 107 L CA 1.303 56.082 54.840 -0.101 0.000 0.805 107 L CB 0.360 42.368 42.059 -0.084 0.000 0.963 107 L HN 0.253 nan 8.230 nan 0.000 0.459 108 Q N 1.286 121.111 119.800 0.042 0.000 2.506 108 Q HA 0.307 4.646 4.340 -0.001 0.000 0.242 108 Q C -2.502 173.705 176.000 0.345 0.000 1.060 108 Q CA -2.698 53.198 55.803 0.155 0.000 0.826 108 Q CB 1.029 29.823 28.738 0.093 0.000 1.169 108 Q HN -0.016 nan 8.270 nan 0.000 0.521 109 P HA 0.189 nan 4.420 nan 0.000 0.278 109 P C -0.854 176.507 177.300 0.103 0.000 1.258 109 P CA -0.453 62.768 63.100 0.201 0.000 0.811 109 P CB 1.349 33.067 31.700 0.029 0.000 1.063 110 V N 1.354 121.292 119.914 0.040 0.000 2.383 110 V HA 0.193 4.313 4.120 -0.001 0.000 0.264 110 V C -2.244 173.840 176.094 -0.018 0.000 1.001 110 V CA -1.448 60.875 62.300 0.038 0.000 0.828 110 V CB 1.136 33.010 31.823 0.085 0.000 1.069 110 V HN 0.466 nan 8.190 nan 0.000 0.451 111 P HA 0.268 nan 4.420 nan 0.000 0.230 111 P C -0.231 176.991 177.300 -0.130 0.000 1.791 111 P CA 0.380 63.434 63.100 -0.077 0.000 1.020 111 P CB 0.435 32.097 31.700 -0.063 0.000 1.977 112 I N 0.980 121.448 120.570 -0.170 0.000 2.493 112 I HA 0.360 4.530 4.170 -0.001 0.000 0.298 112 I C -0.840 175.041 176.117 -0.393 0.000 0.998 112 I CA -1.147 59.947 61.300 -0.345 0.000 1.137 112 I CB 2.064 39.778 38.000 -0.476 0.000 1.310 112 I HN -0.234 nan 8.210 nan 0.000 0.445 113 V N 7.563 127.200 119.914 -0.463 0.000 2.384 113 V HA 0.381 4.500 4.120 -0.001 0.000 0.287 113 V C -0.728 175.078 176.094 -0.479 0.000 1.020 113 V CA -0.427 61.675 62.300 -0.330 0.000 0.850 113 V CB 1.252 32.961 31.823 -0.189 0.000 0.987 113 V HN 0.432 nan 8.190 nan 0.000 0.436 114 F N 5.275 125.225 119.950 0.001 0.000 2.405 114 F HA 0.739 5.265 4.527 -0.001 0.000 0.355 114 F C 0.652 176.557 175.800 0.175 0.000 1.121 114 F CA -0.514 57.508 58.000 0.036 0.000 1.112 114 F CB 1.015 40.135 39.000 0.199 0.000 1.126 114 F HN 0.533 nan 8.300 nan 0.000 0.481 115 R N 1.469 122.110 120.500 0.235 0.000 2.855 115 R HA 1.003 5.342 4.340 -0.001 0.000 0.266 115 R C -0.643 175.812 176.300 0.259 0.000 1.034 115 R CA -1.294 54.990 56.100 0.308 0.000 0.944 115 R CB 2.201 32.601 30.300 0.167 0.000 1.219 115 R HN 0.871 nan 8.270 nan 0.000 0.474 116 G N 0.275 109.303 108.800 0.381 0.000 2.347 116 G HA2 0.154 4.113 3.960 -0.001 0.000 0.321 116 G HA3 0.154 4.113 3.960 -0.001 0.000 0.321 116 G C -3.170 171.990 174.900 0.433 0.000 1.412 116 G CA -1.057 44.238 45.100 0.326 0.000 0.990 116 G HN 0.514 nan 8.290 nan 0.000 0.637 117 P HA 0.190 nan 4.420 nan 0.000 0.271 117 P C -0.600 176.849 177.300 0.249 0.000 1.218 117 P CA -0.176 63.012 63.100 0.146 0.000 0.780 117 P CB 1.216 32.857 31.700 -0.097 0.000 0.901 118 N N 0.603 119.400 118.700 0.162 0.000 2.312 118 N HA 0.464 5.203 4.740 -0.001 0.000 0.296 118 N C 0.121 175.648 175.510 0.029 0.000 1.193 118 N CA 0.171 53.332 53.050 0.184 0.000 0.773 118 N CB 1.956 40.513 38.487 0.116 0.000 1.435 118 N HN 0.649 nan 8.380 nan 0.000 0.484 119 G N 0.764 109.559 108.800 -0.008 0.000 2.598 119 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.244 119 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.244 119 G C -0.315 174.517 174.900 -0.114 0.000 1.302 119 G CA -0.109 44.915 45.100 -0.126 0.000 0.903 119 G HN 0.933 nan 8.290 nan 0.000 0.575 120 A N -0.493 122.253 122.820 -0.123 0.000 2.407 120 A HA 0.770 5.090 4.320 -0.001 0.000 0.248 120 A C 0.928 178.469 177.584 -0.072 0.000 1.082 120 A CA 1.607 53.592 52.037 -0.088 0.000 0.785 120 A CB 1.053 20.006 19.000 -0.079 0.000 1.020 120 A HN 2.233 nan 8.150 nan 0.000 0.489 121 S N 0.055 115.730 115.700 -0.042 0.000 4.094 121 S HA 0.777 5.246 4.470 -0.001 0.000 0.236 121 S C -0.406 174.188 174.600 -0.010 0.000 1.056 121 S CA 0.250 58.427 58.200 -0.038 0.000 1.564 121 S CB 0.802 63.992 63.200 -0.018 0.000 1.097 121 S HN 1.937 nan 8.310 nan 0.000 0.734 122 A N -0.185 122.643 122.820 0.014 0.000 2.466 122 A HA 0.626 4.945 4.320 -0.001 0.000 0.291 122 A C 0.563 178.170 177.584 0.038 0.000 1.234 122 A CA 0.081 52.126 52.037 0.013 0.000 0.752 122 A CB -0.140 18.867 19.000 0.011 0.000 1.153 122 A HN 2.005 nan 8.150 nan 0.000 0.458 123 G N 0.976 109.798 108.800 0.036 0.000 2.143 123 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.248 123 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.248 123 G C 0.803 175.846 174.900 0.238 0.000 0.991 123 G CA 0.860 46.017 45.100 0.096 0.000 0.689 123 G HN 2.043 nan 8.290 nan 0.000 0.522 124 V N -3.435 116.567 119.914 0.146 0.000 3.647 124 V HA 0.674 4.793 4.120 -0.001 0.000 0.279 124 V C 1.486 177.639 176.094 0.100 0.000 1.314 124 V CA 0.804 63.156 62.300 0.087 0.000 1.125 124 V CB -0.537 31.330 31.823 0.073 0.000 0.907 124 V HN 2.474 nan 8.190 nan 0.000 0.434 125 A N 0.566 123.492 122.820 0.176 0.000 6.506 125 A HA 0.066 4.386 4.320 -0.001 0.000 0.234 125 A C 1.559 179.251 177.584 0.180 0.000 2.257 125 A CA 1.040 53.186 52.037 0.181 0.000 0.695 125 A CB -1.985 17.100 19.000 0.140 0.000 0.929 125 A HN 1.873 nan 8.150 nan 0.000 0.364 126 A N -2.008 120.917 122.820 0.175 0.000 1.930 126 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 126 A C 1.840 179.533 177.584 0.183 0.000 1.175 126 A CA 2.145 54.287 52.037 0.174 0.000 0.627 126 A CB -0.494 18.602 19.000 0.160 0.000 0.815 126 A HN 0.782 nan 8.150 nan 0.000 0.443 127 Q N -1.519 118.423 119.800 0.237 0.000 2.472 127 Q HA -0.081 4.258 4.340 -0.001 0.000 0.208 127 Q C 0.253 176.292 176.000 0.065 0.000 0.958 127 Q CA 0.854 56.779 55.803 0.203 0.000 0.932 127 Q CB 0.045 28.938 28.738 0.258 0.000 1.007 127 Q HN 0.884 nan 8.270 nan 0.000 0.508 128 H N -2.402 116.715 119.070 0.078 0.000 2.767 128 H HA 0.262 4.817 4.556 -0.001 0.000 0.260 128 H C 0.287 175.609 175.328 -0.011 0.000 1.172 128 H CA -0.131 55.936 56.048 0.032 0.000 1.048 128 H CB 1.102 30.907 29.762 0.071 0.000 1.697 128 H HN -0.047 nan 8.280 nan 0.000 0.606 129 S N -0.337 115.395 115.700 0.054 0.000 2.819 129 S HA 0.067 4.536 4.470 -0.001 0.000 0.249 129 S C 0.481 174.956 174.600 -0.208 0.000 1.030 129 S CA -0.392 57.784 58.200 -0.040 0.000 1.052 129 S CB 0.846 64.036 63.200 -0.017 0.000 1.017 129 S HN 0.388 nan 8.310 nan 0.000 0.576 130 Q N 1.437 121.078 119.800 -0.265 0.000 2.288 130 Q HA 0.345 4.685 4.340 -0.001 0.000 0.254 130 Q C -0.650 174.942 176.000 -0.680 0.000 0.932 130 Q CA -0.235 55.146 55.803 -0.704 0.000 0.902 130 Q CB 0.833 29.073 28.738 -0.830 0.000 1.203 130 Q HN 0.416 nan 8.270 nan 0.000 0.415 131 C N 4.974 123.730 119.300 -0.905 0.000 2.330 131 C HA 0.454 4.913 4.460 -0.001 0.000 0.344 131 C C 0.019 174.516 174.990 -0.822 0.000 1.273 131 C CA -0.540 58.132 59.018 -0.576 0.000 1.879 131 C CB -0.771 26.721 27.740 -0.413 0.000 2.376 131 C HN 0.979 nan 8.230 nan 0.000 0.534 132 F N 4.179 123.984 119.950 -0.243 0.000 2.647 132 F HA 0.297 4.823 4.527 -0.001 0.000 0.300 132 F C 1.828 177.621 175.800 -0.011 0.000 1.106 132 F CA 0.427 58.319 58.000 -0.180 0.000 1.313 132 F CB -0.277 38.702 39.000 -0.035 0.000 1.007 132 F HN 0.776 nan 8.300 nan 0.000 0.536 133 A N 0.622 123.475 122.820 0.055 0.000 1.858 133 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 133 A C 2.487 180.127 177.584 0.094 0.000 1.190 133 A CA 1.896 53.963 52.037 0.049 0.000 0.617 133 A CB -1.070 17.889 19.000 -0.070 0.000 0.827 133 A HN 0.310 nan 8.150 nan 0.000 0.443 134 A N -1.656 121.220 122.820 0.094 0.000 1.902 134 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 134 A C 1.947 179.679 177.584 0.247 0.000 1.181 134 A CA 1.611 53.742 52.037 0.157 0.000 0.623 134 A CB -0.850 18.254 19.000 0.173 0.000 0.818 134 A HN 0.705 nan 8.150 nan 0.000 0.443 135 W N -0.901 120.369 121.300 -0.050 0.000 2.333 135 W HA -0.144 4.515 4.660 -0.002 0.000 0.316 135 W C 2.245 178.704 176.519 -0.099 0.000 1.215 135 W CA 1.497 58.764 57.345 -0.130 0.000 1.278 135 W CB -1.348 27.988 29.460 -0.206 0.000 1.154 135 W HN 0.487 nan 8.180 nan 0.000 0.486 136 Y N -0.445 120.041 120.300 0.310 0.000 2.242 136 Y HA -0.036 4.513 4.550 -0.001 0.000 0.291 136 Y C 2.633 178.609 175.900 0.127 0.000 1.137 136 Y CA 1.556 59.757 58.100 0.168 0.000 1.181 136 Y CB -1.333 37.180 38.460 0.088 0.000 0.989 136 Y HN -0.046 nan 8.280 nan 0.000 0.527 137 G N -1.819 107.133 108.800 0.253 0.000 2.471 137 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.219 137 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.219 137 G C 1.312 176.315 174.900 0.172 0.000 1.125 137 G CA 0.968 46.166 45.100 0.164 0.000 0.775 137 G HN 0.472 nan 8.290 nan 0.000 0.548 138 H N -0.526 118.584 119.070 0.066 0.000 2.521 138 H HA 0.081 4.636 4.556 -0.001 0.000 0.286 138 H C 0.336 175.666 175.328 0.004 0.000 1.034 138 H CA -0.023 56.037 56.048 0.021 0.000 1.278 138 H CB -0.262 29.490 29.762 -0.017 0.000 1.386 138 H HN 0.202 nan 8.280 nan 0.000 0.567 139 C N 3.423 122.755 119.300 0.053 0.000 2.255 139 C HA 0.320 4.779 4.460 -0.001 0.000 0.326 139 C C -2.202 172.770 174.990 -0.030 0.000 1.258 139 C CA -1.715 57.288 59.018 -0.025 0.000 1.676 139 C CB 0.839 28.621 27.740 0.071 0.000 2.314 139 C HN 0.388 nan 8.230 nan 0.000 0.509 140 P HA 0.269 nan 4.420 nan 0.000 0.265 140 P C 0.955 178.233 177.300 -0.037 0.000 1.193 140 P CA 1.585 64.634 63.100 -0.085 0.000 0.765 140 P CB 0.372 31.974 31.700 -0.163 0.000 0.823 141 G N 1.766 110.567 108.800 0.001 0.000 2.232 141 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.226 141 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.226 141 G C -0.146 174.794 174.900 0.066 0.000 0.996 141 G CA -0.455 44.674 45.100 0.048 0.000 0.626 141 G HN 0.453 nan 8.290 nan 0.000 0.509 142 L N 0.839 122.102 121.223 0.066 0.000 2.343 142 L HA 0.568 4.907 4.340 -0.001 0.000 0.275 142 L C 0.419 177.324 176.870 0.058 0.000 1.056 142 L CA -0.742 54.149 54.840 0.085 0.000 0.804 142 L CB 1.423 43.553 42.059 0.119 0.000 1.203 142 L HN 0.045 nan 8.230 nan 0.000 0.440 143 K N 1.877 122.308 120.400 0.051 0.000 2.164 143 K HA 0.674 4.994 4.320 -0.001 0.000 0.258 143 K C -1.292 175.329 176.600 0.035 0.000 0.951 143 K CA -0.721 55.586 56.287 0.033 0.000 0.844 143 K CB 2.467 34.975 32.500 0.013 0.000 1.099 143 K HN 0.215 nan 8.250 nan 0.000 0.435 144 V N 2.664 122.592 119.914 0.023 0.000 2.524 144 V HA 0.287 4.407 4.120 -0.001 0.000 0.297 144 V C -0.532 175.558 176.094 -0.008 0.000 1.035 144 V CA -0.965 61.341 62.300 0.009 0.000 0.867 144 V CB 1.527 33.369 31.823 0.033 0.000 1.004 144 V HN 0.642 nan 8.190 nan 0.000 0.426 145 V N 1.419 121.329 119.914 -0.008 0.000 2.960 145 V HA 0.915 5.034 4.120 -0.001 0.000 0.315 145 V C -0.126 175.976 176.094 0.012 0.000 1.087 145 V CA -0.561 61.741 62.300 0.002 0.000 0.982 145 V CB 2.269 34.102 31.823 0.015 0.000 1.039 145 V HN 0.762 nan 8.190 nan 0.000 0.437 146 S N 3.814 119.541 115.700 0.044 0.000 2.293 146 S HA 0.512 4.981 4.470 -0.001 0.000 0.154 146 S C -2.646 172.041 174.600 0.145 0.000 1.602 146 S CA -0.877 57.387 58.200 0.106 0.000 1.260 146 S CB 0.778 64.080 63.200 0.170 0.000 1.270 146 S HN 0.894 nan 8.310 nan 0.000 0.416 147 P HA 0.127 nan 4.420 nan 0.000 0.269 147 P C 0.043 177.435 177.300 0.154 0.000 1.209 147 P CA -0.245 62.922 63.100 0.112 0.000 0.776 147 P CB 0.668 32.410 31.700 0.071 0.000 0.876 148 W N 5.145 126.427 121.300 -0.029 0.000 2.783 148 W HA 0.015 4.674 4.660 -0.001 0.000 0.287 148 W C 0.456 176.896 176.519 -0.132 0.000 1.085 148 W CA 1.167 58.474 57.345 -0.063 0.000 1.646 148 W CB -0.709 28.716 29.460 -0.058 0.000 1.135 148 W HN 0.380 nan 8.180 nan 0.000 0.548 149 N N -0.234 117.930 118.700 -0.894 0.000 2.776 149 N HA 0.185 4.924 4.740 -0.001 0.000 0.319 149 N C 0.791 175.822 175.510 -0.799 0.000 1.316 149 N CA 0.312 52.403 53.050 -1.598 0.000 0.890 149 N CB 0.499 37.367 38.487 -2.700 0.000 1.165 149 N HN -0.024 nan 8.380 nan 0.000 0.596 150 S N -0.276 114.941 115.700 -0.805 0.000 2.355 150 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 150 S C 1.424 176.067 174.600 0.073 0.000 1.031 150 S CA 1.033 59.093 58.200 -0.234 0.000 0.993 150 S CB -0.409 62.675 63.200 -0.192 0.000 0.859 150 S HN 0.598 nan 8.310 nan 0.000 0.453 151 E N 0.973 121.233 120.200 0.100 0.000 2.038 151 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 151 E C 1.741 178.460 176.600 0.198 0.000 1.000 151 E CA 1.410 57.923 56.400 0.188 0.000 0.803 151 E CB -0.270 29.457 29.700 0.045 0.000 0.750 151 E HN 0.359 nan 8.360 nan 0.000 0.448 152 D N 0.322 120.744 120.400 0.036 0.000 2.133 152 D HA -0.204 4.436 4.640 -0.001 0.000 0.192 152 D C 1.791 178.136 176.300 0.076 0.000 1.001 152 D CA 1.650 55.684 54.000 0.056 0.000 0.844 152 D CB -0.330 40.483 40.800 0.021 0.000 0.944 152 D HN 0.222 nan 8.370 nan 0.000 0.447 153 A N 0.249 123.102 122.820 0.055 0.000 1.930 153 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 153 A C 2.058 179.714 177.584 0.121 0.000 1.176 153 A CA 1.505 53.588 52.037 0.078 0.000 0.632 153 A CB -0.338 18.699 19.000 0.062 0.000 0.819 153 A HN 0.165 nan 8.150 nan 0.000 0.445 154 K N -0.488 120.031 120.400 0.198 0.000 2.001 154 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 154 K C 2.025 178.752 176.600 0.212 0.000 1.048 154 K CA 1.433 57.870 56.287 0.249 0.000 0.932 154 K CB -0.535 32.217 32.500 0.421 0.000 0.715 154 K HN 0.348 nan 8.250 nan 0.000 0.437 155 G N 0.999 109.939 108.800 0.234 0.000 2.408 155 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 155 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 155 G C 1.460 176.302 174.900 -0.097 0.000 1.150 155 G CA 0.615 45.654 45.100 -0.101 0.000 0.776 155 G HN 0.215 nan 8.290 nan 0.000 0.542 156 L N -0.370 120.843 121.223 -0.016 0.000 2.156 156 L HA 0.123 4.462 4.340 -0.001 0.000 0.208 156 L C 2.575 179.444 176.870 -0.001 0.000 1.095 156 L CA 0.173 55.004 54.840 -0.015 0.000 0.770 156 L CB -0.189 41.879 42.059 0.016 0.000 0.914 156 L HN 0.176 nan 8.230 nan 0.000 0.439 157 I N 0.036 120.621 120.570 0.026 0.000 2.286 157 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 157 I C 2.369 178.484 176.117 -0.003 0.000 1.104 157 I CA 1.588 62.901 61.300 0.022 0.000 1.397 157 I CB -0.106 37.919 38.000 0.041 0.000 1.072 157 I HN 0.073 nan 8.210 nan 0.000 0.417 158 K N -0.194 120.206 120.400 0.000 0.000 2.026 158 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 158 K C 2.150 178.722 176.600 -0.047 0.000 1.048 158 K CA 1.774 58.050 56.287 -0.018 0.000 0.929 158 K CB -0.353 32.145 32.500 -0.005 0.000 0.713 158 K HN 0.222 nan 8.250 nan 0.000 0.439 159 S N 0.794 116.454 115.700 -0.066 0.000 2.399 159 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 159 S C 2.054 176.622 174.600 -0.054 0.000 1.022 159 S CA 1.210 59.368 58.200 -0.070 0.000 0.983 159 S CB -0.210 62.940 63.200 -0.083 0.000 0.803 159 S HN 0.441 nan 8.310 nan 0.000 0.480 160 A N 1.208 124.002 122.820 -0.044 0.000 1.897 160 A HA 0.096 4.416 4.320 -0.001 0.000 0.215 160 A C 2.016 179.563 177.584 -0.061 0.000 1.181 160 A CA 0.850 52.862 52.037 -0.042 0.000 0.620 160 A CB -0.517 18.468 19.000 -0.025 0.000 0.821 160 A HN 0.478 nan 8.150 nan 0.000 0.443 161 I N -1.056 119.477 120.570 -0.063 0.000 2.439 161 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 161 I C 2.568 178.642 176.117 -0.071 0.000 1.139 161 I CA 0.941 62.194 61.300 -0.079 0.000 1.438 161 I CB -0.176 37.779 38.000 -0.075 0.000 1.085 161 I HN 0.243 nan 8.210 nan 0.000 0.427 162 R N 0.251 120.715 120.500 -0.060 0.000 2.240 162 R HA -0.014 4.325 4.340 -0.001 0.000 0.203 162 R C 0.472 176.738 176.300 -0.058 0.000 1.011 162 R CA 0.154 56.221 56.100 -0.055 0.000 1.007 162 R CB -0.217 30.054 30.300 -0.049 0.000 0.911 162 R HN 0.280 nan 8.270 nan 0.000 0.468 163 D N -0.036 120.327 120.400 -0.062 0.000 2.382 163 D HA -0.015 4.624 4.640 -0.001 0.000 0.240 163 D C -0.065 176.190 176.300 -0.075 0.000 1.146 163 D CA 0.325 54.286 54.000 -0.065 0.000 0.897 163 D CB 0.651 41.416 40.800 -0.059 0.000 1.197 163 D HN 0.009 nan 8.370 nan 0.000 0.432 164 N N 1.682 120.328 118.700 -0.089 0.000 2.279 164 N HA 0.149 4.888 4.740 -0.001 0.000 0.226 164 N C -0.779 174.656 175.510 -0.124 0.000 1.126 164 N CA -0.308 52.680 53.050 -0.102 0.000 0.846 164 N CB 0.186 38.608 38.487 -0.109 0.000 1.050 164 N HN 0.288 nan 8.380 nan 0.000 0.502 165 N N 0.186 118.826 118.700 -0.100 0.000 2.629 165 N HA 0.357 5.096 4.740 -0.001 0.000 0.279 165 N C -3.019 172.475 175.510 -0.027 0.000 1.344 165 N CA -1.460 51.544 53.050 -0.076 0.000 0.789 165 N CB 1.372 39.809 38.487 -0.085 0.000 1.508 165 N HN -0.233 nan 8.380 nan 0.000 0.516 166 P HA 0.130 nan 4.420 nan 0.000 0.270 166 P C -0.701 176.655 177.300 0.093 0.000 1.242 166 P CA 0.105 63.262 63.100 0.096 0.000 0.768 166 P CB 0.418 32.247 31.700 0.215 0.000 0.820 167 V N 5.717 125.670 119.914 0.065 0.000 2.357 167 V HA 0.184 4.303 4.120 -0.001 0.000 0.284 167 V C 0.254 176.423 176.094 0.126 0.000 1.018 167 V CA -0.757 61.580 62.300 0.063 0.000 0.841 167 V CB 2.034 33.863 31.823 0.009 0.000 0.991 167 V HN 0.191 nan 8.190 nan 0.000 0.437 168 V N 6.144 126.122 119.914 0.107 0.000 2.408 168 V HA 0.270 4.389 4.120 -0.001 0.000 0.267 168 V C 0.099 176.216 176.094 0.037 0.000 1.047 168 V CA -0.313 62.033 62.300 0.077 0.000 0.937 168 V CB 1.451 33.156 31.823 -0.197 0.000 0.999 168 V HN 0.617 nan 8.190 nan 0.000 0.472 169 V N 7.300 127.292 119.914 0.131 0.000 2.328 169 V HA 0.373 4.492 4.120 -0.001 0.000 0.278 169 V C -0.020 176.157 176.094 0.139 0.000 1.021 169 V CA -0.409 61.956 62.300 0.109 0.000 0.838 169 V CB 1.313 33.214 31.823 0.131 0.000 0.999 169 V HN 0.648 nan 8.190 nan 0.000 0.447 170 L N 5.791 127.021 121.223 0.011 0.000 2.270 170 L HA 0.452 4.792 4.340 -0.001 0.000 0.286 170 L C 0.652 177.578 176.870 0.093 0.000 1.059 170 L CA -0.108 54.711 54.840 -0.035 0.000 0.839 170 L CB 0.475 42.445 42.059 -0.150 0.000 1.221 170 L HN 0.650 nan 8.230 nan 0.000 0.431 171 E N 2.217 122.521 120.200 0.175 0.000 2.849 171 E HA 0.294 4.643 4.350 -0.001 0.000 0.257 171 E C -0.469 176.101 176.600 -0.049 0.000 1.306 171 E CA -0.674 55.788 56.400 0.104 0.000 1.058 171 E CB 0.715 30.554 29.700 0.232 0.000 1.249 171 E HN 0.443 nan 8.360 nan 0.000 0.638 172 N N -0.096 118.436 118.700 -0.280 0.000 2.454 172 N HA -0.018 4.721 4.740 -0.001 0.000 0.291 172 N C 0.025 175.048 175.510 -0.811 0.000 1.079 172 N CA -0.116 52.711 53.050 -0.371 0.000 0.893 172 N CB 1.199 39.573 38.487 -0.188 0.000 1.512 172 N HN 0.411 nan 8.380 nan 0.000 0.497 173 E N 3.562 123.328 120.200 -0.722 0.000 2.107 173 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 173 E C 1.087 177.409 176.600 -0.463 0.000 0.982 173 E CA 1.069 56.955 56.400 -0.857 0.000 0.809 173 E CB 0.128 29.449 29.700 -0.632 0.000 0.756 173 E HN 0.738 nan 8.360 nan 0.000 0.459 174 L N 0.107 121.165 121.223 -0.275 0.000 2.201 174 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 174 L C 2.545 179.362 176.870 -0.089 0.000 1.105 174 L CA 0.603 55.368 54.840 -0.125 0.000 0.775 174 L CB -0.393 41.625 42.059 -0.068 0.000 0.913 174 L HN 0.137 nan 8.230 nan 0.000 0.440 175 M N -1.530 117.983 119.600 -0.146 0.000 2.419 175 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 175 M C 2.197 178.522 176.300 0.042 0.000 1.082 175 M CA 1.157 56.433 55.300 -0.039 0.000 1.119 175 M CB -0.877 31.699 32.600 -0.040 0.000 1.398 175 M HN 0.133 nan 8.290 nan 0.000 0.453 176 Y N 0.756 121.049 120.300 -0.010 0.000 2.151 176 Y HA -0.132 4.417 4.550 -0.001 0.000 0.284 176 Y C 2.535 178.432 175.900 -0.006 0.000 1.166 176 Y CA 1.462 59.557 58.100 -0.009 0.000 1.163 176 Y CB -1.495 36.958 38.460 -0.012 0.000 0.974 176 Y HN 0.289 nan 8.280 nan 0.000 0.511 177 G N -0.893 107.999 108.800 0.153 0.000 3.141 177 G HA2 0.234 4.193 3.960 -0.001 0.000 0.218 177 G HA3 0.234 4.193 3.960 -0.001 0.000 0.218 177 G C -0.147 174.767 174.900 0.023 0.000 1.170 177 G CA -0.090 45.055 45.100 0.074 0.000 0.769 177 G HN 0.057 nan 8.290 nan 0.000 0.546 178 V N 3.296 123.227 119.914 0.028 0.000 2.455 178 V HA 0.239 4.358 4.120 -0.001 0.000 0.273 178 V C -1.794 174.238 176.094 -0.103 0.000 1.045 178 V CA -1.523 60.740 62.300 -0.061 0.000 0.976 178 V CB 1.412 33.206 31.823 -0.049 0.000 0.993 178 V HN 0.129 nan 8.190 nan 0.000 0.475 179 P HA 0.519 nan 4.420 nan 0.000 0.288 179 P C -1.225 175.851 177.300 -0.373 0.000 1.267 179 P CA -0.378 62.619 63.100 -0.172 0.000 0.815 179 P CB 1.037 32.658 31.700 -0.130 0.000 0.989 180 F N -0.222 119.658 119.950 -0.117 0.000 2.576 180 F HA 0.352 4.878 4.527 -0.001 0.000 0.313 180 F C 0.741 176.526 175.800 -0.025 0.000 1.078 180 F CA -1.020 56.929 58.000 -0.086 0.000 0.921 180 F CB 1.716 40.636 39.000 -0.134 0.000 1.232 180 F HN 0.204 nan 8.300 nan 0.000 0.459 181 E N 1.549 121.866 120.200 0.195 0.000 2.344 181 E HA 0.199 4.549 4.350 -0.001 0.000 0.270 181 E C -1.673 175.070 176.600 0.238 0.000 1.021 181 E CA 0.136 56.629 56.400 0.154 0.000 0.887 181 E CB 0.361 30.122 29.700 0.102 0.000 0.997 181 E HN 0.337 nan 8.360 nan 0.000 0.429 182 F N 7.385 127.325 119.950 -0.016 0.000 2.347 182 F HA 0.405 4.932 4.527 -0.001 0.000 0.366 182 F C -2.086 173.659 175.800 -0.092 0.000 1.107 182 F CA -2.858 55.101 58.000 -0.068 0.000 1.058 182 F CB 1.016 39.974 39.000 -0.070 0.000 1.236 182 F HN 0.420 nan 8.300 nan 0.000 0.456 183 P HA 0.157 nan 4.420 nan 0.000 0.270 183 P C -2.461 174.650 177.300 -0.316 0.000 1.223 183 P CA -1.159 61.809 63.100 -0.220 0.000 0.785 183 P CB 0.650 32.214 31.700 -0.227 0.000 0.923 184 P HA -0.163 nan 4.420 nan 0.000 0.218 184 P C 1.487 178.649 177.300 -0.229 0.000 1.148 184 P CA 1.406 64.409 63.100 -0.163 0.000 0.822 184 P CB -0.114 31.533 31.700 -0.087 0.000 0.784 185 E N 0.237 120.281 120.200 -0.261 0.000 2.150 185 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 185 E C 1.743 178.004 176.600 -0.566 0.000 0.985 185 E CA 1.219 57.469 56.400 -0.250 0.000 0.814 185 E CB -0.468 29.154 29.700 -0.129 0.000 0.752 185 E HN 0.106 nan 8.360 nan 0.000 0.466 186 A N 0.935 123.119 122.820 -1.061 0.000 1.968 186 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 186 A C 2.063 179.047 177.584 -1.000 0.000 1.169 186 A CA 1.062 52.017 52.037 -1.805 0.000 0.638 186 A CB -0.319 17.369 19.000 -2.187 0.000 0.812 186 A HN 0.306 nan 8.150 nan 0.000 0.446 187 Q N 0.097 119.525 119.800 -0.621 0.000 2.226 187 Q HA -0.046 4.293 4.340 -0.001 0.000 0.204 187 Q C 1.165 177.127 176.000 -0.063 0.000 0.975 187 Q CA 0.809 56.509 55.803 -0.171 0.000 0.866 187 Q CB -0.153 28.547 28.738 -0.065 0.000 0.915 187 Q HN 0.542 nan 8.270 nan 0.000 0.440 188 S N 0.784 116.427 115.700 -0.094 0.000 2.560 188 S HA -0.014 4.455 4.470 -0.001 0.000 0.284 188 S C 0.945 175.587 174.600 0.069 0.000 1.327 188 S CA -0.370 57.831 58.200 0.000 0.000 1.055 188 S CB 0.689 63.895 63.200 0.009 0.000 0.868 188 S HN 0.352 nan 8.310 nan 0.000 0.506 189 K N 2.490 122.930 120.400 0.067 0.000 2.574 189 K HA 0.006 4.325 4.320 -0.001 0.000 0.193 189 K C 0.096 176.746 176.600 0.083 0.000 1.035 189 K CA 1.128 57.462 56.287 0.079 0.000 0.982 189 K CB 0.017 32.552 32.500 0.058 0.000 0.795 189 K HN 0.430 nan 8.250 nan 0.000 0.491 190 D N 0.240 120.694 120.400 0.091 0.000 2.349 190 D HA 0.032 4.671 4.640 -0.001 0.000 0.214 190 D C -0.778 175.584 176.300 0.103 0.000 1.063 190 D CA -0.047 53.998 54.000 0.075 0.000 0.847 190 D CB 0.031 40.864 40.800 0.055 0.000 0.933 190 D HN 0.171 nan 8.370 nan 0.000 0.513 191 F N 1.914 121.847 119.950 -0.028 0.000 2.438 191 F HA 0.307 4.833 4.527 -0.001 0.000 0.356 191 F C -0.700 175.083 175.800 -0.028 0.000 1.099 191 F CA -0.537 57.437 58.000 -0.043 0.000 1.185 191 F CB 0.426 39.382 39.000 -0.072 0.000 1.115 191 F HN -0.308 nan 8.300 nan 0.000 0.526 192 L N 7.502 128.305 121.223 -0.700 0.000 2.422 192 L HA 0.499 4.839 4.340 -0.001 0.000 0.264 192 L C -0.632 175.834 176.870 -0.673 0.000 0.984 192 L CA -1.031 53.480 54.840 -0.548 0.000 0.819 192 L CB 1.927 43.831 42.059 -0.259 0.000 1.330 192 L HN 0.519 nan 8.230 nan 0.000 0.410 193 I N 4.192 124.480 120.570 -0.470 0.000 2.339 193 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 193 I C -2.056 173.960 176.117 -0.168 0.000 0.994 193 I CA -1.752 59.368 61.300 -0.301 0.000 1.191 193 I CB 2.099 39.972 38.000 -0.211 0.000 1.343 193 I HN 0.365 nan 8.210 nan 0.000 0.458 194 P HA 0.189 nan 4.420 nan 0.000 0.271 194 P C -0.363 176.902 177.300 -0.058 0.000 1.216 194 P CA -0.039 63.011 63.100 -0.082 0.000 0.771 194 P CB 0.469 32.132 31.700 -0.063 0.000 0.864 195 I N 1.786 122.328 120.570 -0.047 0.000 2.696 195 I HA 0.250 4.419 4.170 -0.001 0.000 0.284 195 I C 1.585 177.688 176.117 -0.022 0.000 1.129 195 I CA 0.815 62.097 61.300 -0.030 0.000 1.410 195 I CB -0.031 37.953 38.000 -0.027 0.000 1.399 195 I HN 0.714 nan 8.210 nan 0.000 0.579 196 G N 3.671 112.463 108.800 -0.013 0.000 2.157 196 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.248 196 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.248 196 G C 0.105 175.001 174.900 -0.007 0.000 0.979 196 G CA -0.387 44.708 45.100 -0.009 0.000 0.650 196 G HN 0.497 nan 8.290 nan 0.000 0.529 197 K N 0.605 121.001 120.400 -0.008 0.000 2.376 197 K HA 0.777 5.097 4.320 -0.001 0.000 0.257 197 K C 0.339 176.943 176.600 0.007 0.000 0.939 197 K CA 0.184 56.469 56.287 -0.003 0.000 0.809 197 K CB 1.652 34.146 32.500 -0.011 0.000 1.121 197 K HN 0.551 nan 8.250 nan 0.000 0.425 198 A N 3.272 126.100 122.820 0.012 0.000 2.287 198 A HA 0.412 4.731 4.320 -0.001 0.000 0.273 198 A C -0.400 177.201 177.584 0.029 0.000 1.091 198 A CA -0.290 51.761 52.037 0.024 0.000 0.817 198 A CB 0.503 19.515 19.000 0.020 0.000 1.069 198 A HN 0.650 nan 8.150 nan 0.000 0.492 199 K N 1.070 121.496 120.400 0.044 0.000 2.292 199 K HA 0.560 4.879 4.320 -0.001 0.000 0.257 199 K C -1.314 175.312 176.600 0.044 0.000 0.940 199 K CA -0.444 55.874 56.287 0.051 0.000 0.811 199 K CB 0.950 33.499 32.500 0.081 0.000 1.120 199 K HN 0.638 nan 8.250 nan 0.000 0.428 200 I N 4.912 125.503 120.570 0.036 0.000 2.363 200 I HA 0.019 4.189 4.170 -0.001 0.000 0.292 200 I C 1.094 177.237 176.117 0.043 0.000 1.075 200 I CA -0.152 61.165 61.300 0.028 0.000 1.333 200 I CB 1.048 39.059 38.000 0.018 0.000 1.415 200 I HN 0.676 nan 8.210 nan 0.000 0.502 201 E N 5.463 125.686 120.200 0.040 0.000 2.250 201 E HA 0.064 4.414 4.350 -0.001 0.000 0.192 201 E C 0.666 177.298 176.600 0.053 0.000 0.986 201 E CA 0.550 56.990 56.400 0.067 0.000 0.849 201 E CB 0.436 30.167 29.700 0.051 0.000 0.797 201 E HN 0.500 nan 8.360 nan 0.000 0.482 202 R N 1.036 121.551 120.500 0.025 0.000 2.522 202 R HA 0.119 4.458 4.340 -0.001 0.000 0.283 202 R C -0.819 175.489 176.300 0.013 0.000 1.074 202 R CA -0.412 55.702 56.100 0.023 0.000 0.925 202 R CB 1.288 31.598 30.300 0.017 0.000 1.205 202 R HN -0.129 nan 8.270 nan 0.000 0.436 203 Q N 1.372 121.180 119.800 0.013 0.000 2.340 203 Q HA 0.457 4.796 4.340 -0.001 0.000 0.249 203 Q C 0.002 175.999 176.000 -0.005 0.000 0.957 203 Q CA -0.003 55.802 55.803 0.003 0.000 0.882 203 Q CB 1.923 30.661 28.738 0.001 0.000 1.235 203 Q HN 0.872 nan 8.270 nan 0.000 0.439 204 G N -0.624 108.165 108.800 -0.019 0.000 2.623 204 G HA2 0.382 4.341 3.960 -0.001 0.000 0.290 204 G HA3 0.382 4.341 3.960 -0.001 0.000 0.290 204 G C -0.014 174.840 174.900 -0.077 0.000 1.437 204 G CA -0.044 45.035 45.100 -0.036 0.000 0.798 204 G HN 0.495 nan 8.290 nan 0.000 0.488 205 T N -3.515 110.934 114.554 -0.175 0.000 2.955 205 T HA 0.190 4.539 4.350 -0.001 0.000 0.251 205 T C 1.332 175.867 174.700 -0.274 0.000 1.002 205 T CA 0.686 62.626 62.100 -0.268 0.000 0.970 205 T CB 0.054 68.707 68.868 -0.357 0.000 1.091 205 T HN 0.468 nan 8.240 nan 0.000 0.495 206 H N 0.259 119.348 119.070 0.033 0.000 2.553 206 H HA 0.631 5.186 4.556 -0.002 0.000 0.276 206 H C 0.181 175.543 175.328 0.057 0.000 0.979 206 H CA 0.146 56.214 56.048 0.033 0.000 1.268 206 H CB 0.898 30.643 29.762 -0.028 0.000 1.450 206 H HN 0.327 nan 8.280 nan 0.000 0.527 207 I N 0.311 120.963 120.570 0.136 0.000 2.743 207 I HA 0.190 4.359 4.170 -0.001 0.000 0.292 207 I C -1.214 174.950 176.117 0.079 0.000 1.343 207 I CA -0.529 60.841 61.300 0.118 0.000 1.038 207 I CB 2.080 40.107 38.000 0.044 0.000 1.311 207 I HN -0.135 nan 8.210 nan 0.000 0.426 208 T N 6.336 120.940 114.554 0.084 0.000 2.743 208 T HA 0.495 4.844 4.350 -0.001 0.000 0.293 208 T C -0.599 174.126 174.700 0.041 0.000 0.945 208 T CA -0.328 61.801 62.100 0.048 0.000 1.030 208 T CB 0.866 69.757 68.868 0.039 0.000 0.912 208 T HN 0.281 nan 8.240 nan 0.000 0.483 209 V N 4.440 124.367 119.914 0.021 0.000 2.378 209 V HA 0.501 4.620 4.120 -0.001 0.000 0.288 209 V C -0.163 175.930 176.094 -0.002 0.000 1.016 209 V CA -0.843 61.463 62.300 0.010 0.000 0.840 209 V CB 1.565 33.387 31.823 -0.002 0.000 0.994 209 V HN 0.647 nan 8.190 nan 0.000 0.431 210 V N 3.592 123.510 119.914 0.007 0.000 2.495 210 V HA 0.790 4.909 4.120 -0.001 0.000 0.298 210 V C 0.012 176.113 176.094 0.011 0.000 1.031 210 V CA -0.022 62.284 62.300 0.009 0.000 0.871 210 V CB 1.924 33.763 31.823 0.026 0.000 0.988 210 V HN 0.936 nan 8.190 nan 0.000 0.432 211 S N 2.341 118.042 115.700 0.002 0.000 2.671 211 S HA 0.824 5.293 4.470 -0.001 0.000 0.277 211 S C -1.456 173.187 174.600 0.073 0.000 1.165 211 S CA -0.554 57.645 58.200 -0.002 0.000 0.822 211 S CB 1.817 64.958 63.200 -0.099 0.000 1.150 211 S HN 1.152 nan 8.310 nan 0.000 0.479 212 H N -0.592 118.455 119.070 -0.039 0.000 2.961 212 H HA 0.845 5.400 4.556 -0.001 0.000 0.371 212 H C 0.012 175.339 175.328 -0.002 0.000 1.190 212 H CA 0.060 56.102 56.048 -0.009 0.000 1.138 212 H CB 1.036 30.803 29.762 0.008 0.000 1.816 212 H HN 0.776 nan 8.280 nan 0.000 0.551 213 S N 0.070 115.821 115.700 0.085 0.000 3.426 213 S HA -0.345 4.124 4.470 -0.001 0.000 0.630 213 S C 1.738 176.367 174.600 0.048 0.000 2.670 213 S CA 1.299 59.544 58.200 0.075 0.000 3.374 213 S CB -1.056 62.119 63.200 -0.042 0.000 0.296 213 S HN 1.168 nan 8.310 nan 0.000 1.445 214 R N 1.981 122.497 120.500 0.026 0.000 2.105 214 R HA -0.011 4.328 4.340 -0.001 0.000 0.239 214 R C -1.023 175.129 176.300 -0.247 0.000 1.135 214 R CA 2.135 58.258 56.100 0.038 0.000 0.967 214 R CB -1.239 29.049 30.300 -0.021 0.000 0.861 214 R HN 0.467 nan 8.270 nan 0.000 0.442 215 P HA -0.093 nan 4.420 nan 0.000 0.223 215 P C 1.163 178.271 177.300 -0.320 0.000 1.144 215 P CA 0.754 63.736 63.100 -0.197 0.000 0.783 215 P CB 0.040 31.670 31.700 -0.118 0.000 0.771 216 V N 0.055 119.673 119.914 -0.493 0.000 2.324 216 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 216 V C 2.543 178.094 176.094 -0.905 0.000 1.060 216 V CA 2.580 64.433 62.300 -0.745 0.000 1.042 216 V CB -1.754 29.503 31.823 -0.943 0.000 0.650 216 V HN 0.207 nan 8.190 nan 0.000 0.450 217 G N -1.601 106.641 108.800 -0.930 0.000 2.403 217 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 217 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 217 G C 1.262 176.058 174.900 -0.173 0.000 1.154 217 G CA 0.766 45.618 45.100 -0.413 0.000 0.784 217 G HN 0.648 nan 8.290 nan 0.000 0.538 218 H N -0.701 118.295 119.070 -0.124 0.000 2.387 218 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 218 H C 2.621 177.890 175.328 -0.098 0.000 1.099 218 H CA 0.964 56.963 56.048 -0.082 0.000 1.315 218 H CB -0.042 29.676 29.762 -0.072 0.000 1.380 218 H HN 0.370 nan 8.280 nan 0.000 0.513 219 C N 0.376 119.647 119.300 -0.048 0.000 2.440 219 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 219 C C 2.664 177.610 174.990 -0.073 0.000 1.295 219 C CA 0.616 59.589 59.018 -0.074 0.000 1.738 219 C CB -0.795 26.866 27.740 -0.131 0.000 1.987 219 C HN 0.505 nan 8.230 nan 0.000 0.492 220 L N 0.240 121.394 121.223 -0.115 0.000 2.156 220 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 220 L C 2.517 179.388 176.870 0.002 0.000 1.095 220 L CA 1.366 56.169 54.840 -0.061 0.000 0.770 220 L CB -0.575 41.441 42.059 -0.072 0.000 0.914 220 L HN 0.404 nan 8.230 nan 0.000 0.439 221 E N 0.223 120.436 120.200 0.022 0.000 2.072 221 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 221 E C 2.336 178.953 176.600 0.028 0.000 0.982 221 E CA 1.107 57.533 56.400 0.043 0.000 0.803 221 E CB -0.147 29.600 29.700 0.077 0.000 0.755 221 E HN 0.451 nan 8.360 nan 0.000 0.453 222 A N 1.514 124.347 122.820 0.021 0.000 1.883 222 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 222 A C 2.420 180.008 177.584 0.007 0.000 1.186 222 A CA 1.914 53.957 52.037 0.011 0.000 0.624 222 A CB -0.923 18.082 19.000 0.009 0.000 0.822 222 A HN 0.309 nan 8.150 nan 0.000 0.444 223 A N -0.246 122.577 122.820 0.005 0.000 1.917 223 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 223 A C 2.506 180.099 177.584 0.015 0.000 1.182 223 A CA 2.447 54.490 52.037 0.009 0.000 0.633 223 A CB -1.029 17.975 19.000 0.005 0.000 0.819 223 A HN 1.150 nan 8.150 nan 0.000 0.448 224 A N -0.843 121.988 122.820 0.019 0.000 1.930 224 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 224 A C 2.224 179.818 177.584 0.016 0.000 1.175 224 A CA 1.571 53.621 52.037 0.022 0.000 0.627 224 A CB -0.842 18.175 19.000 0.028 0.000 0.815 224 A HN 0.371 nan 8.150 nan 0.000 0.443 225 V N 0.050 119.971 119.914 0.013 0.000 2.287 225 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 225 V C 2.565 178.659 176.094 0.000 0.000 1.053 225 V CA 2.070 64.374 62.300 0.006 0.000 1.027 225 V CB -0.720 31.106 31.823 0.005 0.000 0.646 225 V HN 0.576 nan 8.190 nan 0.000 0.447 226 L N 0.683 121.906 121.223 -0.001 0.000 2.083 226 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 226 L C 2.663 179.531 176.870 -0.004 0.000 1.083 226 L CA 1.793 56.628 54.840 -0.009 0.000 0.752 226 L CB -0.573 41.479 42.059 -0.011 0.000 0.899 226 L HN 0.558 nan 8.230 nan 0.000 0.433 227 S N -0.785 114.923 115.700 0.012 0.000 2.447 227 S HA -0.177 4.292 4.470 -0.001 0.000 0.233 227 S C 1.797 176.403 174.600 0.010 0.000 1.006 227 S CA 0.701 58.913 58.200 0.021 0.000 0.957 227 S CB -0.328 62.891 63.200 0.032 0.000 0.773 227 S HN 0.386 nan 8.310 nan 0.000 0.507 228 K N 0.998 121.401 120.400 0.003 0.000 2.360 228 K HA 0.012 4.332 4.320 -0.001 0.000 0.201 228 K C 1.290 177.884 176.600 -0.011 0.000 1.046 228 K CA 1.170 57.457 56.287 -0.001 0.000 0.945 228 K CB -0.070 32.430 32.500 -0.000 0.000 0.750 228 K HN 0.550 nan 8.250 nan 0.000 0.464 229 E N -0.601 119.587 120.200 -0.021 0.000 2.501 229 E HA 0.083 4.432 4.350 -0.001 0.000 0.200 229 E C 0.371 176.938 176.600 -0.055 0.000 1.016 229 E CA -0.015 56.362 56.400 -0.039 0.000 0.921 229 E CB 0.940 30.609 29.700 -0.052 0.000 1.034 229 E HN 0.380 nan 8.360 nan 0.000 0.468 230 G N 0.959 109.738 108.800 -0.034 0.000 2.153 230 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 230 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 230 G C 0.192 175.029 174.900 -0.105 0.000 0.994 230 G CA 0.236 45.316 45.100 -0.034 0.000 0.698 230 G HN 0.181 nan 8.290 nan 0.000 0.521 231 V N 1.274 121.134 119.914 -0.090 0.000 2.333 231 V HA 0.442 4.561 4.120 -0.001 0.000 0.274 231 V C -0.130 176.051 176.094 0.145 0.000 1.028 231 V CA -0.854 61.392 62.300 -0.091 0.000 0.851 231 V CB 1.601 33.354 31.823 -0.117 0.000 1.000 231 V HN 0.273 nan 8.190 nan 0.000 0.456 232 E N 3.245 123.737 120.200 0.488 0.000 2.055 232 E HA 0.288 4.637 4.350 -0.001 0.000 0.274 232 E C -0.655 176.023 176.600 0.129 0.000 0.949 232 E CA -0.240 56.292 56.400 0.221 0.000 0.775 232 E CB 1.477 31.236 29.700 0.099 0.000 1.097 232 E HN 0.624 nan 8.360 nan 0.000 0.404 233 C N 2.531 121.873 119.300 0.070 0.000 2.435 233 C HA 0.202 4.661 4.460 -0.001 0.000 0.375 233 C C 1.002 176.004 174.990 0.019 0.000 1.281 233 C CA -0.594 58.449 59.018 0.041 0.000 1.963 233 C CB -0.230 27.524 27.740 0.023 0.000 2.490 233 C HN 0.669 nan 8.230 nan 0.000 0.557 234 E N 2.035 122.243 120.200 0.014 0.000 2.089 234 E HA 0.380 4.729 4.350 -0.001 0.000 0.284 234 E C -0.944 175.656 176.600 -0.001 0.000 1.023 234 E CA -0.197 56.205 56.400 0.004 0.000 0.819 234 E CB 0.586 30.286 29.700 -0.000 0.000 1.076 234 E HN 0.559 nan 8.360 nan 0.000 0.396 235 V N 6.979 126.887 119.914 -0.010 0.000 2.406 235 V HA 0.272 4.391 4.120 -0.001 0.000 0.272 235 V C 0.183 176.261 176.094 -0.027 0.000 1.043 235 V CA -0.382 61.900 62.300 -0.031 0.000 0.915 235 V CB 0.835 32.622 31.823 -0.061 0.000 0.988 235 V HN 0.649 nan 8.190 nan 0.000 0.466 236 I N 4.591 125.146 120.570 -0.025 0.000 2.355 236 I HA 0.336 4.505 4.170 -0.001 0.000 0.288 236 I C 0.373 176.481 176.117 -0.015 0.000 0.999 236 I CA -0.213 61.081 61.300 -0.009 0.000 1.163 236 I CB 1.238 39.240 38.000 0.004 0.000 1.316 236 I HN 0.614 nan 8.210 nan 0.000 0.454 237 N N 6.603 125.305 118.700 0.002 0.000 2.448 237 N HA 0.186 4.925 4.740 -0.001 0.000 0.250 237 N C 1.110 176.656 175.510 0.061 0.000 1.136 237 N CA -0.333 52.736 53.050 0.032 0.000 0.953 237 N CB 0.673 39.217 38.487 0.095 0.000 1.251 237 N HN 0.658 nan 8.380 nan 0.000 0.502 238 M N 2.346 121.986 119.600 0.067 0.000 2.082 238 M HA -0.255 4.224 4.480 -0.001 0.000 0.258 238 M C 1.360 177.692 176.300 0.055 0.000 1.069 238 M CA 1.759 57.093 55.300 0.058 0.000 1.102 238 M CB -0.193 32.444 32.600 0.061 0.000 1.336 238 M HN 0.661 nan 8.290 nan 0.000 0.404 239 R N -2.506 118.044 120.500 0.082 0.000 1.680 239 R HA -0.164 4.175 4.340 -0.001 0.000 0.092 239 R C 0.036 176.358 176.300 0.036 0.000 0.930 239 R CA 1.781 57.925 56.100 0.072 0.000 1.943 239 R CB -1.925 28.408 30.300 0.056 0.000 0.490 239 R HN 0.330 nan 8.270 nan 0.000 0.707 240 T N 0.912 115.474 114.554 0.013 0.000 2.797 240 T HA 0.440 4.789 4.350 -0.001 0.000 0.279 240 T C 1.003 175.684 174.700 -0.031 0.000 0.991 240 T CA -0.669 61.428 62.100 -0.006 0.000 0.979 240 T CB 1.794 70.660 68.868 -0.003 0.000 0.943 240 T HN 0.087 nan 8.240 nan 0.000 0.444 241 I N 1.611 122.149 120.570 -0.055 0.000 2.494 241 I HA 0.195 4.364 4.170 -0.001 0.000 0.250 241 I C 1.186 177.291 176.117 -0.021 0.000 1.112 241 I CA 1.027 62.280 61.300 -0.078 0.000 1.438 241 I CB -0.234 37.690 38.000 -0.126 0.000 1.111 241 I HN 0.460 nan 8.210 nan 0.000 0.431 242 R N 2.514 123.013 120.500 -0.001 0.000 2.538 242 R HA 0.344 4.683 4.340 -0.001 0.000 0.292 242 R C -2.881 173.425 176.300 0.011 0.000 1.008 242 R CA -1.537 54.572 56.100 0.015 0.000 0.896 242 R CB 2.562 32.883 30.300 0.036 0.000 1.187 242 R HN -0.165 nan 8.270 nan 0.000 0.440 243 P HA 0.127 nan 4.420 nan 0.000 0.281 243 P C -0.168 177.134 177.300 0.003 0.000 1.286 243 P CA -0.257 62.847 63.100 0.006 0.000 0.772 243 P CB 0.875 32.577 31.700 0.004 0.000 0.862 244 M N 1.132 120.735 119.600 0.004 0.000 2.226 244 M HA 0.309 4.788 4.480 -0.001 0.000 0.324 244 M C 0.153 176.456 176.300 0.004 0.000 1.112 244 M CA 0.174 55.475 55.300 0.002 0.000 1.176 244 M CB 0.225 32.826 32.600 0.002 0.000 1.430 244 M HN 0.033 nan 8.290 nan 0.000 0.462 245 D N 2.649 123.052 120.400 0.004 0.000 2.522 245 D HA 0.167 4.806 4.640 -0.001 0.000 0.218 245 D C 0.320 176.623 176.300 0.005 0.000 1.149 245 D CA -0.173 53.829 54.000 0.004 0.000 0.981 245 D CB 0.524 41.327 40.800 0.004 0.000 1.041 245 D HN 0.770 nan 8.370 nan 0.000 0.518 246 M N 2.467 122.070 119.600 0.005 0.000 2.288 246 M HA -0.054 4.425 4.480 -0.001 0.000 0.266 246 M C 1.814 178.114 176.300 -0.001 0.000 1.072 246 M CA 1.308 56.612 55.300 0.007 0.000 1.132 246 M CB -0.114 32.493 32.600 0.011 0.000 1.386 246 M HN 0.421 nan 8.290 nan 0.000 0.432 247 E N -1.625 118.572 120.200 -0.005 0.000 2.085 247 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 247 E C 1.519 178.107 176.600 -0.020 0.000 0.994 247 E CA 2.012 58.404 56.400 -0.014 0.000 0.801 247 E CB -0.837 28.855 29.700 -0.014 0.000 0.743 247 E HN 0.409 nan 8.360 nan 0.000 0.453 248 T N 1.101 115.647 114.554 -0.013 0.000 2.746 248 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 248 T C 1.863 176.554 174.700 -0.015 0.000 1.039 248 T CA 1.563 63.655 62.100 -0.013 0.000 1.142 248 T CB -0.239 68.627 68.868 -0.004 0.000 0.866 248 T HN 0.195 nan 8.240 nan 0.000 0.444 249 I N 0.731 121.297 120.570 -0.007 0.000 2.179 249 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 249 I C 2.616 178.723 176.117 -0.016 0.000 1.088 249 I CA 1.398 62.696 61.300 -0.003 0.000 1.357 249 I CB -0.362 37.645 38.000 0.010 0.000 1.051 249 I HN 0.281 nan 8.210 nan 0.000 0.409 250 E N 0.973 121.159 120.200 -0.024 0.000 2.051 250 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 250 E C 2.374 178.913 176.600 -0.101 0.000 0.991 250 E CA 1.357 57.729 56.400 -0.048 0.000 0.799 250 E CB -0.260 29.416 29.700 -0.039 0.000 0.748 250 E HN 0.500 nan 8.360 nan 0.000 0.449 251 A N 0.809 123.573 122.820 -0.095 0.000 1.903 251 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 251 A C 2.299 179.818 177.584 -0.107 0.000 1.191 251 A CA 2.196 54.163 52.037 -0.116 0.000 0.638 251 A CB -0.967 17.987 19.000 -0.076 0.000 0.823 251 A HN 0.246 nan 8.150 nan 0.000 0.451 252 S N -1.039 114.623 115.700 -0.064 0.000 2.356 252 S HA -0.122 4.347 4.470 -0.001 0.000 0.223 252 S C 1.870 176.445 174.600 -0.042 0.000 1.032 252 S CA 1.609 59.783 58.200 -0.043 0.000 1.005 252 S CB -0.457 62.732 63.200 -0.018 0.000 0.867 252 S HN 0.323 nan 8.310 nan 0.000 0.449 253 V N 1.882 121.771 119.914 -0.043 0.000 2.515 253 V HA -0.099 4.020 4.120 -0.001 0.000 0.250 253 V C 2.266 178.330 176.094 -0.049 0.000 1.058 253 V CA 1.708 63.996 62.300 -0.019 0.000 1.064 253 V CB -0.623 31.202 31.823 0.003 0.000 0.675 253 V HN 0.521 nan 8.190 nan 0.000 0.461 254 M N -0.492 118.990 119.600 -0.196 0.000 2.374 254 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 254 M C 2.224 178.432 176.300 -0.153 0.000 1.067 254 M CA 1.506 56.529 55.300 -0.460 0.000 1.103 254 M CB -0.297 31.716 32.600 -0.978 0.000 1.402 254 M HN 0.219 nan 8.290 nan 0.000 0.444 255 K N 0.062 120.411 120.400 -0.086 0.000 2.128 255 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 255 K C 1.856 178.469 176.600 0.023 0.000 1.050 255 K CA 1.753 58.028 56.287 -0.020 0.000 0.966 255 K CB 0.132 32.609 32.500 -0.038 0.000 0.759 255 K HN 0.361 nan 8.250 nan 0.000 0.454 256 T N -1.921 112.652 114.554 0.031 0.000 3.015 256 T HA 0.099 4.448 4.350 -0.001 0.000 0.250 256 T C 0.545 175.318 174.700 0.122 0.000 1.057 256 T CA 0.283 62.431 62.100 0.081 0.000 1.066 256 T CB 0.042 68.963 68.868 0.089 0.000 0.959 256 T HN 0.254 nan 8.240 nan 0.000 0.488 257 N N 0.691 119.410 118.700 0.031 0.000 2.936 257 N HA -0.146 4.593 4.740 -0.001 0.000 0.236 257 N C -0.839 174.425 175.510 -0.410 0.000 0.930 257 N CA 1.362 54.329 53.050 -0.138 0.000 0.966 257 N CB -1.593 36.771 38.487 -0.205 0.000 1.090 257 N HN 0.711 nan 8.380 nan 0.000 0.592 258 H N -0.780 118.312 119.070 0.037 0.000 2.996 258 H HA 0.742 5.297 4.556 -0.001 0.000 0.368 258 H C -0.867 174.477 175.328 0.028 0.000 1.185 258 H CA -0.632 55.433 56.048 0.028 0.000 1.160 258 H CB 2.020 31.799 29.762 0.028 0.000 1.820 258 H HN 0.090 nan 8.280 nan 0.000 0.547 259 L N 2.093 123.406 121.223 0.150 0.000 2.505 259 L HA 0.641 4.980 4.340 -0.001 0.000 0.266 259 L C -1.771 175.146 176.870 0.079 0.000 0.954 259 L CA -0.564 54.333 54.840 0.094 0.000 0.852 259 L CB 1.821 43.922 42.059 0.070 0.000 1.282 259 L HN 0.512 nan 8.230 nan 0.000 0.403 260 V N 2.904 122.854 119.914 0.060 0.000 2.448 260 V HA 0.649 4.768 4.120 -0.001 0.000 0.295 260 V C 0.078 176.195 176.094 0.038 0.000 1.025 260 V CA -0.236 62.092 62.300 0.047 0.000 0.859 260 V CB 2.037 33.883 31.823 0.038 0.000 0.988 260 V HN 0.860 nan 8.190 nan 0.000 0.431 261 T N 2.093 116.671 114.554 0.039 0.000 2.867 261 T HA 0.803 5.152 4.350 -0.001 0.000 0.282 261 T C -0.696 174.023 174.700 0.031 0.000 1.000 261 T CA -0.677 61.446 62.100 0.038 0.000 1.042 261 T CB 1.703 70.599 68.868 0.047 0.000 0.973 261 T HN 0.343 nan 8.240 nan 0.000 0.465 262 V N 3.439 123.367 119.914 0.023 0.000 2.577 262 V HA 0.653 4.772 4.120 -0.001 0.000 0.303 262 V C -0.389 175.699 176.094 -0.010 0.000 1.042 262 V CA -0.806 61.496 62.300 0.003 0.000 0.872 262 V CB 1.384 33.197 31.823 -0.016 0.000 0.998 262 V HN 1.154 nan 8.190 nan 0.000 0.423 263 E N 2.623 122.810 120.200 -0.021 0.000 2.433 263 E HA 0.616 4.965 4.350 -0.001 0.000 0.278 263 E C 0.446 176.991 176.600 -0.092 0.000 0.976 263 E CA -0.438 55.919 56.400 -0.071 0.000 0.793 263 E CB 2.041 31.780 29.700 0.065 0.000 1.311 263 E HN 0.510 nan 8.360 nan 0.000 0.460 264 G N 0.906 109.610 108.800 -0.161 0.000 2.683 264 G HA2 0.217 4.176 3.960 -0.001 0.000 0.213 264 G HA3 0.217 4.176 3.960 -0.001 0.000 0.213 264 G C 0.587 175.401 174.900 -0.144 0.000 1.142 264 G CA 0.348 45.368 45.100 -0.132 0.000 0.793 264 G HN 0.555 nan 8.290 nan 0.000 0.534 265 G N -1.294 107.429 108.800 -0.128 0.000 2.543 265 G HA2 0.417 4.376 3.960 -0.001 0.000 0.290 265 G HA3 0.417 4.376 3.960 -0.001 0.000 0.290 265 G C -0.378 174.459 174.900 -0.105 0.000 1.310 265 G CA -0.924 44.036 45.100 -0.233 0.000 1.025 265 G HN 0.047 nan 8.290 nan 0.000 0.502 266 W N 0.382 121.625 121.300 -0.094 0.000 2.158 266 W HA 0.226 4.885 4.660 -0.001 0.000 0.339 266 W C -1.121 175.379 176.519 -0.032 0.000 1.294 266 W CA -1.841 55.464 57.345 -0.067 0.000 1.231 266 W CB 0.569 29.979 29.460 -0.082 0.000 1.143 266 W HN 0.360 nan 8.180 nan 0.000 0.571 267 P HA -0.145 nan 4.420 nan 0.000 0.216 267 P C -0.061 177.261 177.300 0.036 0.000 1.153 267 P CA 1.494 64.644 63.100 0.084 0.000 0.844 267 P CB 0.333 32.055 31.700 0.036 0.000 0.787 268 Q N -0.230 119.584 119.800 0.024 0.000 2.293 268 Q HA 0.212 4.552 4.340 -0.001 0.000 0.263 268 Q C -0.351 175.686 176.000 0.061 0.000 1.002 268 Q CA -0.369 55.333 55.803 -0.169 0.000 0.910 268 Q CB -0.155 28.463 28.738 -0.199 0.000 1.185 268 Q HN 0.121 nan 8.270 nan 0.000 0.401 269 F N -0.275 119.702 119.950 0.045 0.000 3.074 269 F HA -0.266 4.260 4.527 -0.001 0.000 0.289 269 F C 0.873 176.712 175.800 0.066 0.000 0.863 269 F CA 0.543 58.568 58.000 0.042 0.000 1.121 269 F CB -1.987 37.027 39.000 0.023 0.000 1.169 269 F HN 0.653 nan 8.300 nan 0.000 0.570 270 G N -0.142 108.758 108.800 0.167 0.000 2.531 270 G HA2 0.477 4.436 3.960 -0.001 0.000 0.281 270 G HA3 0.477 4.436 3.960 -0.001 0.000 0.281 270 G C 0.777 175.742 174.900 0.108 0.000 1.382 270 G CA -0.100 45.086 45.100 0.143 0.000 1.045 270 G HN 0.040 nan 8.290 nan 0.000 0.533 271 V N 0.858 120.829 119.914 0.095 0.000 2.295 271 V HA -0.074 4.046 4.120 -0.001 0.000 0.246 271 V C 3.094 179.229 176.094 0.069 0.000 1.049 271 V CA 2.437 64.781 62.300 0.073 0.000 1.024 271 V CB -1.017 30.843 31.823 0.062 0.000 0.648 271 V HN 0.808 nan 8.190 nan 0.000 0.447 272 G N -0.495 108.348 108.800 0.071 0.000 2.448 272 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 272 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 272 G C 1.723 176.648 174.900 0.042 0.000 1.127 272 G CA 1.003 46.136 45.100 0.055 0.000 0.766 272 G HN 0.608 nan 8.290 nan 0.000 0.552 273 A N 0.738 123.579 122.820 0.036 0.000 1.933 273 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 273 A C 2.176 179.782 177.584 0.038 0.000 1.175 273 A CA 2.184 54.231 52.037 0.018 0.000 0.628 273 A CB -0.322 18.674 19.000 -0.006 0.000 0.814 273 A HN 0.385 nan 8.150 nan 0.000 0.444 274 E N 0.318 120.552 120.200 0.057 0.000 2.046 274 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 274 E C 1.706 178.334 176.600 0.046 0.000 0.982 274 E CA 1.300 57.735 56.400 0.059 0.000 0.800 274 E CB -0.404 29.337 29.700 0.068 0.000 0.756 274 E HN 0.621 nan 8.360 nan 0.000 0.449 275 I N -0.132 120.465 120.570 0.045 0.000 2.226 275 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 275 I C 2.334 178.478 176.117 0.045 0.000 1.100 275 I CA 0.894 62.219 61.300 0.042 0.000 1.374 275 I CB -0.311 37.715 38.000 0.044 0.000 1.057 275 I HN 0.249 nan 8.210 nan 0.000 0.413 276 C N 0.696 120.023 119.300 0.045 0.000 2.429 276 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 276 C C 3.189 178.205 174.990 0.044 0.000 1.262 276 C CA 1.002 60.049 59.018 0.049 0.000 1.733 276 C CB -1.224 26.540 27.740 0.040 0.000 2.010 276 C HN 0.606 nan 8.230 nan 0.000 0.483 277 A N 0.300 123.139 122.820 0.032 0.000 1.898 277 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 277 A C 2.279 179.873 177.584 0.016 0.000 1.181 277 A CA 1.155 53.203 52.037 0.019 0.000 0.620 277 A CB -0.398 18.616 19.000 0.023 0.000 0.819 277 A HN 0.549 nan 8.150 nan 0.000 0.442 278 R N -0.406 120.111 120.500 0.028 0.000 2.092 278 R HA -0.027 4.312 4.340 -0.001 0.000 0.231 278 R C 1.922 178.247 176.300 0.041 0.000 1.119 278 R CA 0.928 57.045 56.100 0.028 0.000 0.970 278 R CB -0.655 29.663 30.300 0.030 0.000 0.864 278 R HN 0.454 nan 8.270 nan 0.000 0.440 279 I N 1.055 121.662 120.570 0.061 0.000 2.179 279 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 279 I C 2.455 178.658 176.117 0.144 0.000 1.088 279 I CA 1.210 62.570 61.300 0.101 0.000 1.357 279 I CB -0.725 37.342 38.000 0.111 0.000 1.051 279 I HN 0.134 nan 8.210 nan 0.000 0.409 280 M N 0.503 120.162 119.600 0.098 0.000 2.279 280 M HA -0.200 4.279 4.480 -0.001 0.000 0.264 280 M C 1.814 178.013 176.300 -0.169 0.000 1.062 280 M CA 1.730 57.010 55.300 -0.033 0.000 1.099 280 M CB -0.157 32.394 32.600 -0.081 0.000 1.394 280 M HN 0.148 nan 8.290 nan 0.000 0.426 281 E N -0.337 119.827 120.200 -0.060 0.000 2.318 281 E HA 0.136 4.486 4.350 -0.001 0.000 0.193 281 E C 1.057 177.652 176.600 -0.009 0.000 0.998 281 E CA 0.311 56.676 56.400 -0.058 0.000 0.859 281 E CB 0.240 29.922 29.700 -0.030 0.000 0.812 281 E HN 0.635 nan 8.360 nan 0.000 0.492 282 G N 1.051 109.874 108.800 0.039 0.000 2.828 282 G HA2 0.153 4.113 3.960 -0.001 0.000 0.244 282 G HA3 0.153 4.113 3.960 -0.001 0.000 0.244 282 G C -1.875 173.094 174.900 0.115 0.000 1.365 282 G CA -0.782 44.353 45.100 0.060 0.000 1.041 282 G HN -0.138 nan 8.290 nan 0.000 0.560 283 P HA 0.030 nan 4.420 nan 0.000 0.229 283 P C 1.343 178.763 177.300 0.200 0.000 1.160 283 P CA 1.313 64.495 63.100 0.137 0.000 0.777 283 P CB 0.310 32.050 31.700 0.066 0.000 0.814 284 A N -1.008 121.902 122.820 0.150 0.000 2.123 284 A HA -0.009 4.310 4.320 -0.001 0.000 0.214 284 A C 1.855 179.598 177.584 0.265 0.000 1.152 284 A CA 0.009 52.140 52.037 0.156 0.000 0.728 284 A CB -1.482 17.542 19.000 0.040 0.000 0.814 284 A HN 0.076 nan 8.150 nan 0.000 0.464 285 F N 1.937 121.957 119.950 0.116 0.000 2.091 285 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 285 F C 1.685 177.536 175.800 0.085 0.000 1.103 285 F CA 2.106 60.155 58.000 0.082 0.000 1.228 285 F CB -0.235 38.796 39.000 0.051 0.000 0.984 285 F HN 0.232 nan 8.300 nan 0.000 0.477 286 N N -0.295 118.456 118.700 0.084 0.000 2.585 286 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 286 N C 1.128 176.480 175.510 -0.263 0.000 1.102 286 N CA 0.900 53.866 53.050 -0.139 0.000 0.920 286 N CB -0.551 37.907 38.487 -0.048 0.000 0.963 286 N HN 0.348 nan 8.380 nan 0.000 0.447 287 F N -0.299 119.564 119.950 -0.145 0.000 2.695 287 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 287 F C 0.342 176.029 175.800 -0.188 0.000 1.091 287 F CA -0.580 57.342 58.000 -0.130 0.000 1.300 287 F CB 0.402 39.358 39.000 -0.075 0.000 1.071 287 F HN -0.133 nan 8.300 nan 0.000 0.578 288 L N 0.755 121.903 121.223 -0.125 0.000 2.313 288 L HA 0.082 4.421 4.340 -0.001 0.000 0.282 288 L C 0.607 177.316 176.870 -0.270 0.000 1.092 288 L CA 0.347 55.063 54.840 -0.207 0.000 0.831 288 L CB 0.431 42.342 42.059 -0.247 0.000 1.159 288 L HN -0.023 nan 8.230 nan 0.000 0.442 289 D N 2.289 122.474 120.400 -0.357 0.000 2.339 289 D HA 0.441 5.080 4.640 -0.001 0.000 0.217 289 D C -0.148 176.049 176.300 -0.172 0.000 1.050 289 D CA 0.470 54.295 54.000 -0.291 0.000 0.856 289 D CB 0.498 41.095 40.800 -0.338 0.000 0.922 289 D HN 0.614 nan 8.370 nan 0.000 0.518 290 A N 0.450 123.180 122.820 -0.149 0.000 2.594 290 A HA 0.485 4.804 4.320 -0.001 0.000 0.296 290 A C -2.733 174.849 177.584 -0.003 0.000 1.056 290 A CA -1.206 50.828 52.037 -0.004 0.000 0.693 290 A CB 0.806 19.910 19.000 0.173 0.000 1.278 290 A HN -0.138 nan 8.150 nan 0.000 0.408 291 P HA 0.414 nan 4.420 nan 0.000 0.269 291 P C 0.138 177.475 177.300 0.062 0.000 1.215 291 P CA 0.288 63.416 63.100 0.047 0.000 0.780 291 P CB 0.738 32.471 31.700 0.055 0.000 0.898 292 A N 2.217 125.080 122.820 0.072 0.000 2.425 292 A HA 0.489 4.809 4.320 -0.001 0.000 0.249 292 A C 0.364 177.985 177.584 0.062 0.000 1.084 292 A CA -0.250 51.830 52.037 0.072 0.000 0.781 292 A CB -0.120 18.925 19.000 0.074 0.000 1.019 292 A HN 0.482 nan 8.150 nan 0.000 0.490 293 V N 0.135 120.084 119.914 0.058 0.000 3.001 293 V HA 0.792 4.911 4.120 -0.001 0.000 0.314 293 V C -0.378 175.743 176.094 0.046 0.000 1.099 293 V CA -1.230 61.100 62.300 0.050 0.000 0.989 293 V CB 1.790 33.645 31.823 0.053 0.000 1.040 293 V HN 0.890 nan 8.190 nan 0.000 0.434 294 R N 1.509 122.033 120.500 0.039 0.000 2.445 294 R HA 0.782 5.122 4.340 -0.001 0.000 0.308 294 R C -1.359 174.961 176.300 0.033 0.000 0.961 294 R CA -0.671 55.449 56.100 0.034 0.000 0.862 294 R CB 2.171 32.486 30.300 0.025 0.000 1.144 294 R HN 0.666 nan 8.270 nan 0.000 0.447 295 V N 2.846 122.778 119.914 0.030 0.000 2.435 295 V HA 0.477 4.596 4.120 -0.001 0.000 0.290 295 V C 0.403 176.505 176.094 0.014 0.000 1.030 295 V CA -0.358 61.955 62.300 0.022 0.000 0.881 295 V CB 1.532 33.368 31.823 0.020 0.000 0.983 295 V HN 1.047 nan 8.190 nan 0.000 0.445 296 T N 1.407 115.967 114.554 0.011 0.000 2.681 296 T HA 0.717 5.066 4.350 -0.001 0.000 0.296 296 T C 0.155 174.860 174.700 0.008 0.000 1.157 296 T CA -0.195 61.913 62.100 0.014 0.000 1.025 296 T CB 1.382 70.273 68.868 0.038 0.000 1.441 296 T HN 0.880 nan 8.240 nan 0.000 0.504 297 G N -0.214 108.596 108.800 0.015 0.000 2.572 297 G HA2 0.564 4.523 3.960 -0.001 0.000 0.261 297 G HA3 0.564 4.523 3.960 -0.001 0.000 0.261 297 G C 0.354 175.302 174.900 0.080 0.000 1.197 297 G CA -0.384 44.731 45.100 0.025 0.000 0.870 297 G HN 1.140 nan 8.290 nan 0.000 0.548 298 A N 0.093 122.958 122.820 0.074 0.000 2.466 298 A HA 0.296 4.616 4.320 -0.001 0.000 0.238 298 A C 0.569 178.245 177.584 0.152 0.000 1.074 298 A CA -0.040 52.043 52.037 0.077 0.000 0.774 298 A CB 0.295 19.320 19.000 0.041 0.000 1.015 298 A HN 0.556 nan 8.150 nan 0.000 0.498 299 D N 0.632 121.071 120.400 0.065 0.000 2.994 299 D HA 0.352 4.991 4.640 -0.001 0.000 0.240 299 D C -0.266 175.966 176.300 -0.113 0.000 1.195 299 D CA 0.305 54.293 54.000 -0.020 0.000 0.957 299 D CB -0.595 40.173 40.800 -0.054 0.000 1.105 299 D HN 0.464 nan 8.370 nan 0.000 0.477 300 V N -1.678 118.227 119.914 -0.016 0.000 3.078 300 V HA 0.728 4.847 4.120 -0.001 0.000 0.311 300 V C -2.675 173.499 176.094 0.133 0.000 1.138 300 V CA -2.483 59.806 62.300 -0.018 0.000 1.007 300 V CB 1.576 33.420 31.823 0.036 0.000 1.045 300 V HN -0.113 nan 8.190 nan 0.000 0.432 301 P HA 0.222 nan 4.420 nan 0.000 0.266 301 P C -0.400 177.027 177.300 0.211 0.000 1.195 301 P CA -0.162 63.071 63.100 0.222 0.000 0.768 301 P CB 0.191 31.957 31.700 0.110 0.000 0.838 302 M N 6.054 125.787 119.600 0.221 0.000 2.268 302 M HA 0.177 4.656 4.480 -0.001 0.000 0.349 302 M C -2.243 174.132 176.300 0.126 0.000 1.485 302 M CA -1.877 53.509 55.300 0.143 0.000 1.094 302 M CB -0.238 32.421 32.600 0.097 0.000 1.843 302 M HN 0.187 nan 8.290 nan 0.000 0.460 303 P HA 0.052 nan 4.420 nan 0.000 0.276 303 P C -0.537 176.846 177.300 0.138 0.000 1.252 303 P CA -0.146 63.021 63.100 0.111 0.000 0.802 303 P CB 0.558 32.301 31.700 0.072 0.000 1.035 304 Y N 2.308 122.624 120.300 0.026 0.000 2.201 304 Y HA 0.218 4.768 4.550 -0.001 0.000 0.292 304 Y C 1.180 177.087 175.900 0.013 0.000 1.119 304 Y CA 0.785 58.897 58.100 0.020 0.000 1.127 304 Y CB -0.938 37.533 38.460 0.018 0.000 1.019 304 Y HN 0.453 nan 8.280 nan 0.000 0.514 305 A N 1.818 124.561 122.820 -0.130 0.000 2.584 305 A HA -0.019 4.300 4.320 -0.001 0.000 0.239 305 A C 1.531 178.980 177.584 -0.225 0.000 1.043 305 A CA 0.493 52.388 52.037 -0.236 0.000 0.756 305 A CB -0.075 18.894 19.000 -0.052 0.000 0.963 305 A HN 0.606 nan 8.150 nan 0.000 0.511 306 K N 3.206 123.452 120.400 -0.257 0.000 2.009 306 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 306 K C 1.596 178.131 176.600 -0.108 0.000 1.049 306 K CA 2.172 58.348 56.287 -0.184 0.000 0.929 306 K CB -0.414 31.989 32.500 -0.162 0.000 0.714 306 K HN 0.726 nan 8.250 nan 0.000 0.440 307 I N 0.404 120.923 120.570 -0.086 0.000 2.194 307 I HA -0.310 3.859 4.170 -0.001 0.000 0.246 307 I C 1.829 177.915 176.117 -0.052 0.000 1.093 307 I CA 1.475 62.739 61.300 -0.060 0.000 1.355 307 I CB -0.020 37.952 38.000 -0.047 0.000 1.046 307 I HN 0.253 nan 8.210 nan 0.000 0.413 308 L N 0.183 121.377 121.223 -0.048 0.000 2.046 308 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 308 L C 2.559 179.414 176.870 -0.026 0.000 1.077 308 L CA 1.791 56.614 54.840 -0.028 0.000 0.747 308 L CB -0.871 41.183 42.059 -0.009 0.000 0.896 308 L HN 0.369 nan 8.230 nan 0.000 0.432 309 E N 0.530 120.706 120.200 -0.040 0.000 2.051 309 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 309 E C 1.690 178.267 176.600 -0.037 0.000 0.991 309 E CA 1.586 57.966 56.400 -0.033 0.000 0.799 309 E CB 0.081 29.749 29.700 -0.052 0.000 0.748 309 E HN 0.367 nan 8.360 nan 0.000 0.449 310 D N 0.440 120.810 120.400 -0.051 0.000 2.190 310 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 310 D C 1.138 177.406 176.300 -0.054 0.000 0.992 310 D CA 0.871 54.839 54.000 -0.054 0.000 0.854 310 D CB -0.244 40.521 40.800 -0.058 0.000 0.936 310 D HN 0.200 nan 8.370 nan 0.000 0.462 311 N N -0.515 118.157 118.700 -0.046 0.000 2.268 311 N HA 0.087 4.826 4.740 -0.001 0.000 0.204 311 N C 0.461 175.952 175.510 -0.032 0.000 1.124 311 N CA 0.064 53.086 53.050 -0.046 0.000 0.838 311 N CB 0.830 39.289 38.487 -0.045 0.000 0.994 311 N HN -0.072 nan 8.380 nan 0.000 0.489 312 S N 0.296 115.983 115.700 -0.021 0.000 2.540 312 S HA 0.247 4.716 4.470 -0.001 0.000 0.222 312 S C 0.708 175.305 174.600 -0.006 0.000 1.008 312 S CA -0.399 57.803 58.200 0.002 0.000 0.939 312 S CB 0.803 64.016 63.200 0.022 0.000 0.865 312 S HN 0.356 nan 8.310 nan 0.000 0.499 313 I N -0.215 120.339 120.570 -0.028 0.000 2.603 313 I HA 0.620 4.789 4.170 -0.001 0.000 0.300 313 I C -2.996 173.089 176.117 -0.052 0.000 1.017 313 I CA -3.007 58.271 61.300 -0.037 0.000 1.098 313 I CB 1.901 39.881 38.000 -0.035 0.000 1.279 313 I HN -0.245 nan 8.210 nan 0.000 0.437 314 P HA 0.090 nan 4.420 nan 0.000 0.267 314 P C -1.235 175.989 177.300 -0.127 0.000 1.205 314 P CA 0.176 63.240 63.100 -0.060 0.000 0.765 314 P CB 0.664 32.346 31.700 -0.030 0.000 0.828 315 Q N 1.674 121.383 119.800 -0.152 0.000 2.248 315 Q HA 0.205 4.544 4.340 -0.001 0.000 0.263 315 Q C 1.593 177.474 176.000 -0.199 0.000 1.007 315 Q CA -1.053 54.600 55.803 -0.249 0.000 0.877 315 Q CB 1.350 29.982 28.738 -0.178 0.000 1.315 315 Q HN 0.074 nan 8.270 nan 0.000 0.454 316 V N 2.057 121.823 119.914 -0.246 0.000 2.277 316 V HA -0.409 3.710 4.120 -0.001 0.000 0.253 316 V C 2.001 178.068 176.094 -0.044 0.000 1.067 316 V CA 2.873 65.112 62.300 -0.101 0.000 1.047 316 V CB -0.781 31.004 31.823 -0.064 0.000 0.649 316 V HN 0.810 nan 8.190 nan 0.000 0.447 317 K N 0.479 120.852 120.400 -0.046 0.000 2.152 317 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 317 K C 1.509 178.127 176.600 0.031 0.000 1.048 317 K CA 2.127 58.413 56.287 -0.002 0.000 0.933 317 K CB -0.519 31.973 32.500 -0.013 0.000 0.721 317 K HN 0.437 nan 8.250 nan 0.000 0.447 318 D N 0.736 121.130 120.400 -0.011 0.000 2.234 318 D HA -0.007 4.632 4.640 -0.001 0.000 0.205 318 D C 1.944 178.287 176.300 0.071 0.000 0.962 318 D CA 0.907 54.910 54.000 0.006 0.000 0.855 318 D CB -0.020 40.752 40.800 -0.046 0.000 0.951 318 D HN 0.290 nan 8.370 nan 0.000 0.500 319 I N 0.837 121.430 120.570 0.038 0.000 2.193 319 I HA -0.184 3.986 4.170 -0.001 0.000 0.240 319 I C 2.481 178.632 176.117 0.056 0.000 1.084 319 I CA 0.657 61.980 61.300 0.039 0.000 1.365 319 I CB -0.163 37.846 38.000 0.014 0.000 1.064 319 I HN -0.104 nan 8.210 nan 0.000 0.410 320 I N 0.427 121.028 120.570 0.051 0.000 2.151 320 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 320 I C 2.609 178.761 176.117 0.059 0.000 1.080 320 I CA 1.803 63.127 61.300 0.039 0.000 1.339 320 I CB -0.489 37.530 38.000 0.032 0.000 1.039 320 I HN 0.155 nan 8.210 nan 0.000 0.409 321 F N 1.598 121.530 119.950 -0.031 0.000 2.120 321 F HA -0.314 4.212 4.527 -0.001 0.000 0.300 321 F C 2.476 178.261 175.800 -0.025 0.000 1.095 321 F CA 1.792 59.776 58.000 -0.028 0.000 1.249 321 F CB -0.192 38.792 39.000 -0.027 0.000 0.995 321 F HN 0.026 nan 8.300 nan 0.000 0.480 322 A N 0.375 123.311 122.820 0.194 0.000 1.872 322 A HA -0.098 4.222 4.320 -0.001 0.000 0.214 322 A C 2.240 179.826 177.584 0.003 0.000 1.187 322 A CA 1.679 53.789 52.037 0.122 0.000 0.614 322 A CB -1.093 17.975 19.000 0.113 0.000 0.826 322 A HN 0.460 nan 8.150 nan 0.000 0.442 323 I N -0.107 120.458 120.570 -0.010 0.000 2.127 323 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 323 I C 2.466 178.517 176.117 -0.109 0.000 1.075 323 I CA 1.764 63.036 61.300 -0.047 0.000 1.334 323 I CB -0.312 37.667 38.000 -0.035 0.000 1.040 323 I HN 0.303 nan 8.210 nan 0.000 0.405 324 K N 0.515 120.827 120.400 -0.146 0.000 2.063 324 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 324 K C 2.176 178.640 176.600 -0.227 0.000 1.048 324 K CA 1.351 57.518 56.287 -0.200 0.000 0.928 324 K CB -0.229 32.129 32.500 -0.236 0.000 0.713 324 K HN 0.054 nan 8.250 nan 0.000 0.442 325 K N 0.718 120.954 120.400 -0.273 0.000 2.032 325 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 325 K C 2.063 178.600 176.600 -0.106 0.000 1.048 325 K CA 1.930 58.088 56.287 -0.216 0.000 0.927 325 K CB -0.508 31.884 32.500 -0.181 0.000 0.712 325 K HN 0.154 nan 8.250 nan 0.000 0.441 326 T N 0.619 115.130 114.554 -0.073 0.000 2.777 326 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 326 T C 1.611 176.271 174.700 -0.068 0.000 1.040 326 T CA 1.152 63.241 62.100 -0.017 0.000 1.141 326 T CB -0.131 68.754 68.868 0.029 0.000 0.868 326 T HN 0.096 nan 8.240 nan 0.000 0.444 327 L N 1.086 122.195 121.223 -0.190 0.000 2.610 327 L HA 0.197 4.536 4.340 -0.001 0.000 0.232 327 L C 0.975 177.753 176.870 -0.152 0.000 1.149 327 L CA 0.086 54.756 54.840 -0.284 0.000 0.872 327 L CB -0.775 41.093 42.059 -0.317 0.000 0.992 327 L HN 0.458 nan 8.230 nan 0.000 0.447 328 N N 1.101 119.730 118.700 -0.118 0.000 2.738 328 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 328 N C -0.255 175.190 175.510 -0.108 0.000 1.047 328 N CA 0.170 53.162 53.050 -0.096 0.000 0.707 328 N CB -0.575 37.880 38.487 -0.054 0.000 0.937 328 N HN 0.536 nan 8.380 nan 0.000 0.545 329 I N 0.000 120.488 120.570 -0.136 0.000 2.984 329 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 329 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 329 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494