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 3exg_1_P 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 0.000 176.911 176.870 0.068 0.000 1.165 1 L CA 0.000 54.868 54.840 0.046 0.000 0.813 1 L CB 0.000 42.092 42.059 0.054 0.000 0.961 2 Q N 3.131 122.946 119.800 0.024 0.000 2.325 2 Q HA 0.696 5.035 4.340 -0.000 0.000 0.270 2 Q C -0.832 175.141 176.000 -0.046 0.000 1.020 2 Q CA -0.502 55.314 55.803 0.022 0.000 0.785 2 Q CB 3.317 32.052 28.738 -0.005 0.000 1.259 2 Q HN 0.539 nan 8.270 nan 0.000 0.452 3 V N 0.181 120.053 119.914 -0.071 0.000 2.864 3 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 3 V C -0.033 176.024 176.094 -0.061 0.000 1.073 3 V CA -0.470 61.717 62.300 -0.189 0.000 0.956 3 V CB 1.828 33.313 31.823 -0.564 0.000 1.023 3 V HN 0.848 nan 8.190 nan 0.000 0.435 4 T N 1.337 115.855 114.554 -0.060 0.000 2.847 4 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 4 T C 1.072 175.817 174.700 0.074 0.000 0.984 4 T CA 0.134 62.239 62.100 0.008 0.000 0.988 4 T CB 1.425 70.290 68.868 -0.006 0.000 1.040 4 T HN 0.729 nan 8.240 nan 0.000 0.528 5 V N 1.244 121.252 119.914 0.157 0.000 2.270 5 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 5 V C 2.965 179.158 176.094 0.165 0.000 1.043 5 V CA 2.108 64.528 62.300 0.201 0.000 1.014 5 V CB -1.139 30.835 31.823 0.250 0.000 0.645 5 V HN 0.991 nan 8.190 nan 0.000 0.447 6 R N 0.490 121.082 120.500 0.155 0.000 2.191 6 R HA -0.311 4.029 4.340 -0.000 0.000 0.248 6 R C 1.974 178.258 176.300 -0.027 0.000 1.127 6 R CA 2.824 58.904 56.100 -0.033 0.000 0.943 6 R CB -0.646 29.615 30.300 -0.065 0.000 0.891 6 R HN 0.499 nan 8.270 nan 0.000 0.439 7 D N -0.225 120.161 120.400 -0.023 0.000 2.117 7 D HA -0.082 4.557 4.640 -0.000 0.000 0.198 7 D C 1.833 178.098 176.300 -0.057 0.000 0.982 7 D CA 1.530 55.495 54.000 -0.059 0.000 0.828 7 D CB -0.437 40.298 40.800 -0.107 0.000 0.967 7 D HN 0.483 nan 8.370 nan 0.000 0.464 8 A N 1.011 123.813 122.820 -0.030 0.000 1.859 8 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 8 A C 2.385 180.031 177.584 0.102 0.000 1.198 8 A CA 1.472 53.545 52.037 0.060 0.000 0.629 8 A CB -0.979 18.152 19.000 0.218 0.000 0.830 8 A HN 0.232 nan 8.150 nan 0.000 0.446 9 I N -0.050 120.576 120.570 0.094 0.000 2.118 9 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 9 I C 2.589 178.733 176.117 0.045 0.000 1.070 9 I CA 1.726 63.074 61.300 0.079 0.000 1.327 9 I CB -0.673 37.375 38.000 0.080 0.000 1.034 9 I HN 0.504 nan 8.210 nan 0.000 0.405 10 N N 1.030 119.741 118.700 0.019 0.000 2.018 10 N HA -0.274 4.466 4.740 -0.000 0.000 0.196 10 N C 1.912 177.440 175.510 0.031 0.000 1.043 10 N CA 2.006 55.064 53.050 0.014 0.000 0.856 10 N CB -0.246 38.240 38.487 -0.002 0.000 1.042 10 N HN 0.426 nan 8.380 nan 0.000 0.423 11 Q N -0.342 119.476 119.800 0.031 0.000 2.047 11 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 11 Q C 2.059 178.103 176.000 0.073 0.000 1.005 11 Q CA 2.163 57.998 55.803 0.053 0.000 0.866 11 Q CB -0.695 28.077 28.738 0.056 0.000 0.938 11 Q HN 0.572 nan 8.270 nan 0.000 0.414 12 G N 0.379 109.231 108.800 0.086 0.000 2.476 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 12 G C 1.347 176.263 174.900 0.027 0.000 1.164 12 G CA 1.284 46.427 45.100 0.072 0.000 0.768 12 G HN 0.244 nan 8.290 nan 0.000 0.560 13 M N 0.297 119.903 119.600 0.010 0.000 2.086 13 M HA -0.038 4.442 4.480 -0.000 0.000 0.261 13 M C 2.274 178.540 176.300 -0.058 0.000 1.067 13 M CA 1.789 57.068 55.300 -0.034 0.000 1.116 13 M CB -0.472 32.105 32.600 -0.038 0.000 1.348 13 M HN 0.232 nan 8.290 nan 0.000 0.407 14 D N 0.608 121.007 120.400 -0.002 0.000 2.117 14 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 14 D C 1.678 178.013 176.300 0.058 0.000 0.987 14 D CA 1.526 55.555 54.000 0.048 0.000 0.829 14 D CB 0.035 40.911 40.800 0.128 0.000 0.961 14 D HN 0.409 nan 8.370 nan 0.000 0.460 15 E N -0.315 119.918 120.200 0.053 0.000 2.106 15 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 15 E C 2.026 178.641 176.600 0.027 0.000 0.984 15 E CA 0.812 57.248 56.400 0.060 0.000 0.806 15 E CB -0.006 29.735 29.700 0.069 0.000 0.750 15 E HN 0.339 nan 8.360 nan 0.000 0.458 16 E N 0.847 121.040 120.200 -0.012 0.000 2.072 16 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 16 E C 2.279 178.835 176.600 -0.074 0.000 0.982 16 E CA 0.543 56.919 56.400 -0.038 0.000 0.803 16 E CB -0.206 29.461 29.700 -0.055 0.000 0.755 16 E HN 0.273 nan 8.360 nan 0.000 0.453 17 L N 0.716 121.843 121.223 -0.159 0.000 2.042 17 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 17 L C 2.568 179.345 176.870 -0.155 0.000 1.076 17 L CA 1.386 56.036 54.840 -0.317 0.000 0.749 17 L CB -0.260 41.331 42.059 -0.779 0.000 0.893 17 L HN 0.134 nan 8.230 nan 0.000 0.432 18 E N 0.117 120.331 120.200 0.023 0.000 2.077 18 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 18 E C 2.311 178.964 176.600 0.088 0.000 0.989 18 E CA 1.074 57.578 56.400 0.174 0.000 0.800 18 E CB 0.040 29.845 29.700 0.175 0.000 0.746 18 E HN 0.219 nan 8.360 nan 0.000 0.452 19 R N 0.040 120.566 120.500 0.044 0.000 2.120 19 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 19 R C -0.340 175.974 176.300 0.022 0.000 1.123 19 R CA 1.585 57.703 56.100 0.030 0.000 0.975 19 R CB 0.228 30.538 30.300 0.016 0.000 0.866 19 R HN 0.052 nan 8.270 nan 0.000 0.446 20 D N -0.602 119.806 120.400 0.012 0.000 2.966 20 D HA -0.030 4.610 4.640 -0.000 0.000 0.222 20 D C -0.431 175.875 176.300 0.010 0.000 1.292 20 D CA -0.471 53.534 54.000 0.009 0.000 0.907 20 D CB 1.576 42.374 40.800 -0.003 0.000 1.621 20 D HN 0.183 nan 8.370 nan 0.000 0.557 21 E N 3.676 123.892 120.200 0.027 0.000 2.479 21 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 21 E C 0.298 176.925 176.600 0.044 0.000 1.049 21 E CA 0.019 56.441 56.400 0.038 0.000 0.870 21 E CB 0.149 29.880 29.700 0.052 0.000 0.944 21 E HN 0.332 nan 8.360 nan 0.000 0.492 22 K N 0.666 121.090 120.400 0.041 0.000 2.283 22 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 22 K C 0.480 177.149 176.600 0.115 0.000 1.048 22 K CA 0.283 56.608 56.287 0.063 0.000 0.948 22 K CB 0.158 32.681 32.500 0.038 0.000 0.742 22 K HN 0.047 nan 8.250 nan 0.000 0.458 23 V N 3.676 123.629 119.914 0.064 0.000 2.406 23 V HA 0.159 4.279 4.120 -0.000 0.000 0.272 23 V C -0.153 175.995 176.094 0.091 0.000 1.043 23 V CA -0.545 61.771 62.300 0.027 0.000 0.915 23 V CB 0.014 31.798 31.823 -0.064 0.000 0.988 23 V HN 0.075 nan 8.190 nan 0.000 0.466 24 F N 5.210 125.106 119.950 -0.090 0.000 2.639 24 F HA 0.945 5.472 4.527 -0.001 0.000 0.339 24 F C -1.102 174.643 175.800 -0.093 0.000 1.071 24 F CA -2.013 55.935 58.000 -0.086 0.000 0.994 24 F CB 1.559 40.529 39.000 -0.050 0.000 1.341 24 F HN 0.330 nan 8.300 nan 0.000 0.498 25 L N 3.163 124.358 121.223 -0.047 0.000 2.410 25 L HA 0.832 5.172 4.340 -0.000 0.000 0.270 25 L C -1.665 175.174 176.870 -0.051 0.000 0.983 25 L CA -0.904 53.838 54.840 -0.163 0.000 0.822 25 L CB 1.879 43.880 42.059 -0.095 0.000 1.285 25 L HN 0.963 nan 8.230 nan 0.000 0.409 26 L N 2.613 123.749 121.223 -0.144 0.000 2.466 26 L HA 1.144 5.484 4.340 -0.000 0.000 0.258 26 L C -0.500 176.202 176.870 -0.280 0.000 0.973 26 L CA 0.044 54.812 54.840 -0.121 0.000 0.826 26 L CB 2.018 44.082 42.059 0.008 0.000 1.372 26 L HN 0.923 nan 8.230 nan 0.000 0.409 27 G N 1.124 109.676 108.800 -0.413 0.000 2.317 27 G HA2 0.221 4.180 3.960 -0.000 0.000 0.293 27 G HA3 0.221 4.180 3.960 -0.000 0.000 0.293 27 G C -1.884 172.737 174.900 -0.465 0.000 1.287 27 G CA -0.876 43.869 45.100 -0.592 0.000 0.850 27 G HN 0.777 nan 8.290 nan 0.000 0.515 28 E N 0.862 120.869 120.200 -0.321 0.000 2.316 28 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 28 E C 0.028 176.542 176.600 -0.144 0.000 1.029 28 E CA 0.169 56.447 56.400 -0.202 0.000 0.871 28 E CB 0.659 30.301 29.700 -0.097 0.000 1.022 28 E HN 0.569 nan 8.360 nan 0.000 0.418 29 E N 0.308 120.397 120.200 -0.185 0.000 2.670 29 E HA -0.311 4.038 4.350 -0.000 0.000 0.257 29 E C 1.180 177.757 176.600 -0.038 0.000 1.186 29 E CA 0.489 56.810 56.400 -0.132 0.000 0.734 29 E CB -1.664 27.969 29.700 -0.111 0.000 1.325 29 E HN 0.516 nan 8.360 nan 0.000 0.426 30 V N -3.187 116.682 119.914 -0.076 0.000 2.427 30 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 30 V C 1.817 177.901 176.094 -0.016 0.000 1.051 30 V CA 1.800 64.079 62.300 -0.036 0.000 1.048 30 V CB -0.529 31.259 31.823 -0.059 0.000 0.666 30 V HN 0.416 nan 8.190 nan 0.000 0.456 31 A N 0.256 123.019 122.820 -0.096 0.000 3.702 31 A HA 0.092 4.412 4.320 -0.000 0.000 0.175 31 A C 1.976 179.449 177.584 -0.186 0.000 1.741 31 A CA 1.076 53.016 52.037 -0.161 0.000 0.912 31 A CB -0.877 17.834 19.000 -0.482 0.000 1.154 31 A HN 0.527 nan 8.150 nan 0.000 0.420 32 Q N -1.432 117.991 119.800 -0.628 0.000 1.992 32 Q HA -0.321 4.019 4.340 -0.000 0.000 0.216 32 Q C 1.826 177.804 176.000 -0.037 0.000 1.047 32 Q CA 2.638 58.150 55.803 -0.485 0.000 0.899 32 Q CB -0.879 27.588 28.738 -0.452 0.000 1.021 32 Q HN 0.699 nan 8.270 nan 0.000 0.421 33 Y N 1.059 121.255 120.300 -0.172 0.000 2.538 33 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 33 Y C 0.374 176.244 175.900 -0.050 0.000 1.157 33 Y CA 1.671 59.712 58.100 -0.098 0.000 1.338 33 Y CB -0.013 38.379 38.460 -0.113 0.000 0.970 33 Y HN 0.321 nan 8.280 nan 0.000 0.564 34 D N -1.192 119.253 120.400 0.075 0.000 3.059 34 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 34 D C 0.469 176.798 176.300 0.049 0.000 1.079 34 D CA 1.357 55.391 54.000 0.056 0.000 0.986 34 D CB -1.379 39.426 40.800 0.008 0.000 1.090 34 D HN 0.572 nan 8.370 nan 0.000 0.428 35 G N -0.606 108.236 108.800 0.069 0.000 3.019 35 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 35 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 35 G C 1.013 175.943 174.900 0.051 0.000 1.056 35 G CA 0.265 45.399 45.100 0.057 0.000 0.774 35 G HN 0.819 nan 8.290 nan 0.000 0.583 36 A N 1.627 124.469 122.820 0.037 0.000 2.032 36 A HA 0.092 4.412 4.320 -0.000 0.000 0.221 36 A C 1.438 178.770 177.584 -0.420 0.000 1.165 36 A CA 2.486 54.441 52.037 -0.137 0.000 0.645 36 A CB -0.196 18.723 19.000 -0.136 0.000 0.807 36 A HN 1.355 nan 8.150 nan 0.000 0.453 37 Y N -2.205 118.130 120.300 0.058 0.000 2.719 37 Y HA 0.264 4.814 4.550 -0.000 0.000 0.251 37 Y C 0.492 176.331 175.900 -0.103 0.000 1.159 37 Y CA -0.628 57.483 58.100 0.018 0.000 1.166 37 Y CB 0.866 39.370 38.460 0.073 0.000 1.219 37 Y HN 0.112 nan 8.280 nan 0.000 0.551 38 K N -0.943 119.467 120.400 0.017 0.000 3.209 38 K HA -0.182 4.138 4.320 -0.000 0.000 0.289 38 K C 0.861 177.422 176.600 -0.064 0.000 1.191 38 K CA 0.760 57.035 56.287 -0.020 0.000 0.851 38 K CB -2.008 30.481 32.500 -0.018 0.000 1.242 38 K HN 0.326 nan 8.250 nan 0.000 0.480 39 V N 0.389 120.239 119.914 -0.105 0.000 3.041 39 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 39 V C 1.751 177.813 176.094 -0.052 0.000 1.105 39 V CA 2.126 64.332 62.300 -0.156 0.000 1.125 39 V CB -0.010 31.662 31.823 -0.252 0.000 0.730 39 V HN 0.509 nan 8.190 nan 0.000 0.479 40 S N -0.779 114.915 115.700 -0.010 0.000 2.578 40 S HA 0.183 4.653 4.470 -0.000 0.000 0.231 40 S C 0.886 175.518 174.600 0.053 0.000 0.994 40 S CA -0.477 57.738 58.200 0.025 0.000 0.956 40 S CB -0.168 63.053 63.200 0.035 0.000 0.870 40 S HN 0.578 nan 8.310 nan 0.000 0.494 41 R N 1.556 122.076 120.500 0.034 0.000 2.538 41 R HA 0.249 4.588 4.340 -0.000 0.000 0.273 41 R C 1.315 177.654 176.300 0.065 0.000 0.967 41 R CA 1.688 57.816 56.100 0.046 0.000 1.101 41 R CB -0.514 29.795 30.300 0.015 0.000 0.908 41 R HN 0.451 nan 8.270 nan 0.000 0.411 42 G N 3.178 112.030 108.800 0.087 0.000 5.005 42 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.251 42 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.251 42 G C 0.670 175.644 174.900 0.124 0.000 1.536 42 G CA 0.062 45.207 45.100 0.076 0.000 1.060 42 G HN 0.527 nan 8.290 nan 0.000 0.683 43 L N -0.012 121.307 121.223 0.160 0.000 2.255 43 L HA -0.242 4.097 4.340 -0.000 0.000 0.236 43 L C 2.320 179.370 176.870 0.300 0.000 1.129 43 L CA 3.311 58.303 54.840 0.253 0.000 0.853 43 L CB -1.692 40.485 42.059 0.197 0.000 0.942 43 L HN 0.801 nan 8.230 nan 0.000 0.451 44 W N 0.698 122.054 121.300 0.094 0.000 2.354 44 W HA -0.225 4.435 4.660 -0.000 0.000 0.315 44 W C 2.763 179.319 176.519 0.061 0.000 1.206 44 W CA 2.261 59.655 57.345 0.082 0.000 1.290 44 W CB -0.520 28.971 29.460 0.050 0.000 1.152 44 W HN 0.211 nan 8.180 nan 0.000 0.489 45 K N 0.709 120.961 120.400 -0.246 0.000 2.228 45 K HA -0.311 4.009 4.320 -0.000 0.000 0.205 45 K C 2.092 178.465 176.600 -0.378 0.000 1.045 45 K CA 2.141 58.126 56.287 -0.504 0.000 0.931 45 K CB -0.336 32.029 32.500 -0.225 0.000 0.727 45 K HN 0.321 nan 8.250 nan 0.000 0.458 46 K N -1.093 119.165 120.400 -0.236 0.000 2.190 46 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 46 K C 1.255 177.597 176.600 -0.430 0.000 1.045 46 K CA 0.596 56.679 56.287 -0.340 0.000 0.976 46 K CB 0.096 32.374 32.500 -0.370 0.000 0.849 46 K HN 0.115 nan 8.250 nan 0.000 0.468 47 Y N 0.185 120.438 120.300 -0.078 0.000 2.481 47 Y HA 0.311 4.861 4.550 -0.000 0.000 0.258 47 Y C 0.848 176.729 175.900 -0.032 0.000 1.103 47 Y CA 0.205 58.286 58.100 -0.031 0.000 1.287 47 Y CB 1.035 39.508 38.460 0.021 0.000 1.108 47 Y HN 0.305 nan 8.280 nan 0.000 0.529 48 G N 0.800 109.616 108.800 0.027 0.000 2.829 48 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.628 48 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.628 48 G C 0.052 175.096 174.900 0.240 0.000 1.412 48 G CA -0.183 44.900 45.100 -0.030 0.000 0.864 48 G HN 0.218 nan 8.290 nan 0.000 0.544 49 D N 0.085 120.687 120.400 0.338 0.000 2.172 49 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 49 D C 2.094 178.496 176.300 0.171 0.000 0.999 49 D CA 1.553 55.749 54.000 0.327 0.000 0.856 49 D CB -0.023 40.925 40.800 0.246 0.000 0.934 49 D HN 0.591 nan 8.370 nan 0.000 0.453 50 K N 0.313 120.782 120.400 0.115 0.000 2.280 50 K HA -0.120 4.199 4.320 -0.000 0.000 0.202 50 K C 1.530 178.157 176.600 0.044 0.000 1.047 50 K CA 0.790 57.103 56.287 0.044 0.000 0.942 50 K CB 0.309 32.825 32.500 0.027 0.000 0.739 50 K HN -0.037 nan 8.250 nan 0.000 0.457 51 R N -0.411 120.168 120.500 0.133 0.000 2.342 51 R HA 0.205 4.545 4.340 -0.000 0.000 0.204 51 R C 0.121 176.547 176.300 0.211 0.000 0.882 51 R CA 0.078 56.279 56.100 0.168 0.000 1.041 51 R CB 0.763 31.169 30.300 0.176 0.000 1.188 51 R HN 0.037 nan 8.270 nan 0.000 0.598 52 I N 2.712 123.425 120.570 0.239 0.000 2.405 52 I HA 0.380 4.550 4.170 -0.000 0.000 0.280 52 I C -0.227 175.976 176.117 0.144 0.000 1.027 52 I CA -1.057 60.372 61.300 0.215 0.000 1.161 52 I CB 0.833 39.014 38.000 0.303 0.000 1.300 52 I HN -0.115 nan 8.210 nan 0.000 0.463 53 I N 4.773 125.396 120.570 0.088 0.000 2.330 53 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 53 I C 0.163 176.226 176.117 -0.090 0.000 1.001 53 I CA -0.572 60.734 61.300 0.011 0.000 1.193 53 I CB 1.233 39.266 38.000 0.054 0.000 1.345 53 I HN 0.324 nan 8.210 nan 0.000 0.461 54 D N 4.653 124.963 120.400 -0.150 0.000 2.345 54 D HA 0.213 4.852 4.640 -0.000 0.000 0.247 54 D C 0.310 176.488 176.300 -0.203 0.000 1.108 54 D CA 0.249 54.128 54.000 -0.202 0.000 0.894 54 D CB 1.532 42.196 40.800 -0.226 0.000 1.203 54 D HN 0.581 nan 8.370 nan 0.000 0.430 55 T N -0.918 113.469 114.554 -0.278 0.000 2.945 55 T HA 0.646 4.995 4.350 -0.000 0.000 0.286 55 T C -2.407 172.193 174.700 -0.167 0.000 1.025 55 T CA -1.653 60.295 62.100 -0.254 0.000 1.039 55 T CB 1.825 70.377 68.868 -0.525 0.000 1.068 55 T HN 0.066 nan 8.240 nan 0.000 0.497 56 P HA 0.297 nan 4.420 nan 0.000 0.274 56 P C -0.121 177.195 177.300 0.027 0.000 1.260 56 P CA -0.593 62.488 63.100 -0.033 0.000 0.793 56 P CB 0.456 32.159 31.700 0.005 0.000 1.048 57 I N 0.682 121.264 120.570 0.020 0.000 2.382 57 I HA 0.020 4.189 4.170 -0.000 0.000 0.297 57 I C 0.128 176.311 176.117 0.110 0.000 1.172 57 I CA 0.644 61.981 61.300 0.062 0.000 1.825 57 I CB -0.900 37.081 38.000 -0.031 0.000 1.509 57 I HN 0.095 nan 8.210 nan 0.000 0.842 58 S N 2.970 118.814 115.700 0.241 0.000 2.112 58 S HA 0.210 4.680 4.470 -0.000 0.000 0.151 58 S C 0.751 175.398 174.600 0.079 0.000 1.723 58 S CA -0.614 57.680 58.200 0.157 0.000 1.263 58 S CB 0.703 63.996 63.200 0.156 0.000 1.194 58 S HN 0.436 nan 8.310 nan 0.000 0.419 59 E N 1.601 121.759 120.200 -0.069 0.000 2.058 59 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 59 E C 1.893 178.251 176.600 -0.404 0.000 0.997 59 E CA 1.197 57.316 56.400 -0.469 0.000 0.801 59 E CB -0.199 29.380 29.700 -0.203 0.000 0.746 59 E HN 0.604 nan 8.360 nan 0.000 0.450 60 M N 0.203 119.698 119.600 -0.176 0.000 2.144 60 M HA -0.095 4.384 4.480 -0.000 0.000 0.260 60 M C 1.948 178.192 176.300 -0.093 0.000 1.067 60 M CA 2.166 57.397 55.300 -0.114 0.000 1.095 60 M CB -0.549 32.019 32.600 -0.053 0.000 1.365 60 M HN 0.150 nan 8.290 nan 0.000 0.406 61 G N -0.316 108.444 108.800 -0.067 0.000 2.404 61 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 61 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 61 G C 1.177 176.121 174.900 0.073 0.000 1.189 61 G CA 0.912 46.025 45.100 0.021 0.000 0.789 61 G HN 0.678 nan 8.290 nan 0.000 0.533 62 F N 1.339 121.345 119.950 0.093 0.000 2.367 62 F HA 0.498 5.025 4.527 -0.000 0.000 0.298 62 F C 2.500 178.374 175.800 0.124 0.000 1.094 62 F CA 0.251 58.306 58.000 0.092 0.000 1.409 62 F CB -0.658 38.380 39.000 0.063 0.000 1.064 62 F HN 0.202 nan 8.300 nan 0.000 0.528 63 A N 1.591 124.279 122.820 -0.220 0.000 1.902 63 A HA 0.037 4.356 4.320 -0.000 0.000 0.217 63 A C 2.497 180.187 177.584 0.175 0.000 1.181 63 A CA 1.760 53.845 52.037 0.080 0.000 0.623 63 A CB -1.708 17.325 19.000 0.054 0.000 0.818 63 A HN 0.522 nan 8.150 nan 0.000 0.443 64 G N -0.089 108.770 108.800 0.099 0.000 2.404 64 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.215 64 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.215 64 G C 1.541 176.522 174.900 0.134 0.000 1.174 64 G CA 1.039 46.205 45.100 0.109 0.000 0.780 64 G HN 0.466 nan 8.290 nan 0.000 0.537 65 I N 1.454 122.116 120.570 0.153 0.000 2.127 65 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 65 I C 3.360 179.590 176.117 0.189 0.000 1.075 65 I CA 1.002 62.400 61.300 0.163 0.000 1.334 65 I CB -0.399 37.710 38.000 0.182 0.000 1.040 65 I HN 0.256 nan 8.210 nan 0.000 0.405 66 A N 0.741 123.692 122.820 0.217 0.000 1.869 66 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 66 A C 2.440 180.093 177.584 0.116 0.000 1.203 66 A CA 2.498 54.630 52.037 0.158 0.000 0.638 66 A CB -1.228 17.830 19.000 0.097 0.000 0.831 66 A HN 0.261 nan 8.150 nan 0.000 0.450 67 V N -0.108 119.896 119.914 0.150 0.000 2.287 67 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 67 V C 2.858 179.017 176.094 0.108 0.000 1.053 67 V CA 2.101 64.481 62.300 0.133 0.000 1.027 67 V CB -1.631 30.300 31.823 0.181 0.000 0.646 67 V HN 0.672 nan 8.190 nan 0.000 0.447 68 G N -0.448 108.420 108.800 0.113 0.000 2.475 68 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 68 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 68 G C 1.667 176.623 174.900 0.094 0.000 1.125 68 G CA 1.204 46.361 45.100 0.094 0.000 0.755 68 G HN 0.650 nan 8.290 nan 0.000 0.565 69 A N 0.616 123.510 122.820 0.123 0.000 1.970 69 A HA 0.502 4.821 4.320 -0.000 0.000 0.216 69 A C 2.727 180.384 177.584 0.122 0.000 1.170 69 A CA 1.745 53.867 52.037 0.142 0.000 0.645 69 A CB -0.451 18.706 19.000 0.261 0.000 0.816 69 A HN 0.666 nan 8.150 nan 0.000 0.447 70 A N -0.520 122.355 122.820 0.091 0.000 1.897 70 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 70 A C 2.166 179.779 177.584 0.049 0.000 1.181 70 A CA 1.565 53.631 52.037 0.048 0.000 0.620 70 A CB -0.525 18.476 19.000 0.002 0.000 0.821 70 A HN 0.460 nan 8.150 nan 0.000 0.443 71 M N -0.401 119.235 119.600 0.060 0.000 2.260 71 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 71 M C 1.946 178.278 176.300 0.053 0.000 1.066 71 M CA 1.403 56.739 55.300 0.061 0.000 1.082 71 M CB -0.179 32.462 32.600 0.068 0.000 1.388 71 M HN 0.476 nan 8.290 nan 0.000 0.419 72 A N -1.271 121.581 122.820 0.054 0.000 2.275 72 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 72 A C 1.551 179.159 177.584 0.039 0.000 1.201 72 A CA 0.707 52.770 52.037 0.044 0.000 0.843 72 A CB -0.365 18.660 19.000 0.041 0.000 0.873 72 A HN 0.623 nan 8.150 nan 0.000 0.492 73 G N -1.669 107.156 108.800 0.042 0.000 2.278 73 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.210 73 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.210 73 G C 0.062 174.987 174.900 0.042 0.000 1.000 73 G CA 0.048 45.169 45.100 0.034 0.000 0.635 73 G HN 0.260 nan 8.290 nan 0.000 0.495 74 L N 0.495 121.761 121.223 0.072 0.000 2.470 74 L HA 0.585 4.925 4.340 -0.000 0.000 0.243 74 L C 1.371 178.296 176.870 0.091 0.000 1.227 74 L CA 0.211 55.124 54.840 0.121 0.000 0.824 74 L CB 0.114 42.309 42.059 0.226 0.000 1.175 74 L HN 0.269 nan 8.230 nan 0.000 0.503 75 R N 1.048 121.607 120.500 0.097 0.000 2.748 75 R HA 0.270 4.610 4.340 -0.000 0.000 0.283 75 R C -2.349 173.822 176.300 -0.215 0.000 1.507 75 R CA -1.445 54.630 56.100 -0.043 0.000 1.666 75 R CB 0.662 30.935 30.300 -0.045 0.000 1.237 75 R HN 0.425 nan 8.270 nan 0.000 0.633 76 P HA 0.078 nan 4.420 nan 0.000 0.269 76 P C -0.272 176.650 177.300 -0.629 0.000 1.215 76 P CA 0.162 62.705 63.100 -0.928 0.000 0.780 76 P CB 1.117 32.402 31.700 -0.692 0.000 0.898 77 I N 1.884 122.062 120.570 -0.654 0.000 2.411 77 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 77 I C 0.313 176.185 176.117 -0.408 0.000 1.012 77 I CA -0.742 60.299 61.300 -0.432 0.000 1.119 77 I CB 1.351 39.170 38.000 -0.302 0.000 1.261 77 I HN 0.308 nan 8.210 nan 0.000 0.448 78 C N 6.433 125.493 119.300 -0.400 0.000 2.319 78 C HA 0.447 4.906 4.460 -0.000 0.000 0.335 78 C C 0.075 174.872 174.990 -0.322 0.000 1.274 78 C CA -0.161 58.677 59.018 -0.301 0.000 1.806 78 C CB 0.538 28.142 27.740 -0.227 0.000 2.329 78 C HN 0.874 nan 8.230 nan 0.000 0.524 79 E N 4.273 124.298 120.200 -0.291 0.000 2.171 79 E HA 0.521 4.870 4.350 -0.000 0.000 0.271 79 E C -1.517 174.938 176.600 -0.241 0.000 0.916 79 E CA -0.462 55.788 56.400 -0.250 0.000 0.774 79 E CB 0.868 30.507 29.700 -0.102 0.000 1.128 79 E HN 0.647 nan 8.360 nan 0.000 0.403 80 F N 3.885 123.849 119.950 0.023 0.000 2.420 80 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 80 F C 1.365 177.222 175.800 0.095 0.000 1.113 80 F CA -0.709 57.314 58.000 0.038 0.000 1.059 80 F CB 1.276 40.084 39.000 -0.320 0.000 1.128 80 F HN 0.646 nan 8.300 nan 0.000 0.475 81 M N 1.557 121.443 119.600 0.476 0.000 2.163 81 M HA -0.168 4.312 4.480 -0.000 0.000 0.258 81 M C 0.694 177.260 176.300 0.442 0.000 1.071 81 M CA 2.331 57.939 55.300 0.514 0.000 1.093 81 M CB -0.054 32.932 32.600 0.644 0.000 1.285 81 M HN 0.728 nan 8.290 nan 0.000 0.420 82 T N -3.593 111.141 114.554 0.300 0.000 2.896 82 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 82 T C 0.149 174.680 174.700 -0.282 0.000 1.108 82 T CA -0.860 61.186 62.100 -0.091 0.000 1.004 82 T CB 0.585 69.299 68.868 -0.258 0.000 1.159 82 T HN 0.207 nan 8.240 nan 0.000 0.499 83 F N 1.190 121.048 119.950 -0.153 0.000 2.546 83 F HA 0.031 4.557 4.527 -0.000 0.000 0.298 83 F C 2.444 177.836 175.800 -0.681 0.000 1.120 83 F CA 0.565 58.356 58.000 -0.348 0.000 1.456 83 F CB -0.246 38.641 39.000 -0.188 0.000 1.088 83 F HN 0.578 nan 8.300 nan 0.000 0.572 84 N N 0.079 118.564 118.700 -0.359 0.000 2.104 84 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 84 N C 1.532 176.809 175.510 -0.387 0.000 1.024 84 N CA 1.454 54.281 53.050 -0.372 0.000 0.853 84 N CB -0.469 37.675 38.487 -0.571 0.000 1.008 84 N HN 0.237 nan 8.380 nan 0.000 0.424 85 F N 1.083 120.899 119.950 -0.224 0.000 2.661 85 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 85 F C 2.460 178.014 175.800 -0.411 0.000 1.137 85 F CA 0.065 57.934 58.000 -0.218 0.000 1.454 85 F CB -0.945 38.006 39.000 -0.082 0.000 1.103 85 F HN 0.000 nan 8.300 nan 0.000 0.577 86 S N -0.559 114.791 115.700 -0.582 0.000 2.555 86 S HA -0.134 4.335 4.470 -0.000 0.000 0.230 86 S C 1.790 176.098 174.600 -0.487 0.000 0.978 86 S CA 0.410 58.030 58.200 -0.967 0.000 0.934 86 S CB -0.661 61.726 63.200 -1.355 0.000 0.766 86 S HN 0.408 nan 8.310 nan 0.000 0.533 87 M N 0.961 120.381 119.600 -0.300 0.000 2.279 87 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 87 M C 2.368 178.630 176.300 -0.063 0.000 1.062 87 M CA 1.353 56.598 55.300 -0.091 0.000 1.099 87 M CB -0.418 32.215 32.600 0.054 0.000 1.394 87 M HN 0.464 nan 8.290 nan 0.000 0.426 88 Q N -0.324 119.421 119.800 -0.092 0.000 2.291 88 Q HA -0.048 4.292 4.340 -0.000 0.000 0.205 88 Q C 1.797 177.733 176.000 -0.107 0.000 0.970 88 Q CA 1.293 57.053 55.803 -0.073 0.000 0.876 88 Q CB -0.083 28.618 28.738 -0.061 0.000 0.935 88 Q HN 0.554 nan 8.270 nan 0.000 0.455 89 A N 0.176 122.886 122.820 -0.185 0.000 2.308 89 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 89 A C 1.716 179.226 177.584 -0.123 0.000 1.216 89 A CA -0.239 51.698 52.037 -0.166 0.000 0.864 89 A CB -0.147 18.726 19.000 -0.212 0.000 0.902 89 A HN 0.317 nan 8.150 nan 0.000 0.499 90 I N 0.265 120.778 120.570 -0.095 0.000 2.361 90 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 90 I C 2.109 178.217 176.117 -0.015 0.000 1.133 90 I CA 2.070 63.354 61.300 -0.028 0.000 1.413 90 I CB -0.001 38.011 38.000 0.020 0.000 1.073 90 I HN 0.565 nan 8.210 nan 0.000 0.424 91 D N -0.203 120.183 120.400 -0.023 0.000 2.149 91 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 91 D C 2.080 178.384 176.300 0.006 0.000 0.990 91 D CA 1.337 55.331 54.000 -0.010 0.000 0.839 91 D CB 0.041 40.835 40.800 -0.010 0.000 0.948 91 D HN 0.245 nan 8.370 nan 0.000 0.460 92 Q N -0.037 119.765 119.800 0.003 0.000 2.119 92 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 92 Q C 2.535 178.569 176.000 0.057 0.000 0.972 92 Q CA 0.754 56.581 55.803 0.040 0.000 0.847 92 Q CB -0.241 28.530 28.738 0.056 0.000 0.903 92 Q HN 0.364 nan 8.270 nan 0.000 0.433 93 V N 0.986 120.882 119.914 -0.029 0.000 2.323 93 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 93 V C 2.244 178.376 176.094 0.064 0.000 1.041 93 V CA 1.237 63.497 62.300 -0.066 0.000 1.025 93 V CB -0.373 31.260 31.823 -0.317 0.000 0.656 93 V HN 0.237 nan 8.190 nan 0.000 0.451 94 I N 0.273 120.879 120.570 0.060 0.000 2.400 94 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 94 I C 2.092 178.237 176.117 0.048 0.000 1.109 94 I CA 1.279 62.617 61.300 0.064 0.000 1.425 94 I CB -1.240 36.787 38.000 0.045 0.000 1.094 94 I HN 0.354 nan 8.210 nan 0.000 0.425 95 N N 0.632 119.356 118.700 0.040 0.000 2.368 95 N HA -0.011 4.728 4.740 -0.000 0.000 0.178 95 N C 1.946 177.493 175.510 0.061 0.000 1.021 95 N CA 1.042 54.116 53.050 0.040 0.000 0.875 95 N CB 0.103 38.604 38.487 0.024 0.000 1.020 95 N HN 0.187 nan 8.380 nan 0.000 0.433 96 S N 0.506 116.249 115.700 0.073 0.000 2.421 96 S HA 0.194 4.663 4.470 -0.000 0.000 0.224 96 S C 1.940 176.610 174.600 0.117 0.000 1.035 96 S CA 0.671 58.925 58.200 0.090 0.000 0.953 96 S CB 0.187 63.442 63.200 0.092 0.000 0.810 96 S HN 0.402 nan 8.310 nan 0.000 0.497 97 A N 1.807 124.712 122.820 0.142 0.000 1.884 97 A HA 0.589 4.909 4.320 -0.000 0.000 0.212 97 A C 2.321 179.994 177.584 0.149 0.000 1.265 97 A CA 0.919 53.059 52.037 0.172 0.000 0.626 97 A CB -1.317 17.846 19.000 0.273 0.000 0.943 97 A HN 0.444 nan 8.150 nan 0.000 0.466 98 A N -0.135 122.767 122.820 0.137 0.000 1.940 98 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 98 A C 2.066 179.714 177.584 0.108 0.000 1.176 98 A CA 2.027 54.132 52.037 0.114 0.000 0.631 98 A CB -0.378 18.678 19.000 0.093 0.000 0.814 98 A HN 0.504 nan 8.150 nan 0.000 0.446 99 K N -1.541 118.918 120.400 0.099 0.000 2.323 99 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 99 K C 1.887 178.580 176.600 0.155 0.000 1.043 99 K CA 0.819 57.165 56.287 0.098 0.000 0.997 99 K CB 0.013 32.548 32.500 0.057 0.000 0.807 99 K HN 0.384 nan 8.250 nan 0.000 0.497 100 T N 0.618 115.264 114.554 0.153 0.000 2.684 100 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 100 T C 1.390 176.206 174.700 0.193 0.000 1.036 100 T CA 1.416 63.609 62.100 0.154 0.000 1.148 100 T CB -0.347 68.606 68.868 0.142 0.000 0.863 100 T HN 0.237 nan 8.240 nan 0.000 0.436 101 Y N 0.556 120.914 120.300 0.096 0.000 2.097 101 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 101 Y C 2.235 178.196 175.900 0.101 0.000 1.152 101 Y CA 1.188 59.338 58.100 0.082 0.000 1.136 101 Y CB -0.853 37.653 38.460 0.077 0.000 0.975 101 Y HN 0.332 nan 8.280 nan 0.000 0.498 102 Y N -0.096 120.209 120.300 0.009 0.000 2.151 102 Y HA -0.358 4.192 4.550 -0.001 0.000 0.284 102 Y C 2.392 178.238 175.900 -0.090 0.000 1.166 102 Y CA 2.330 60.385 58.100 -0.076 0.000 1.163 102 Y CB -0.338 38.123 38.460 0.003 0.000 0.974 102 Y HN 0.168 nan 8.280 nan 0.000 0.511 103 M N -0.794 118.898 119.600 0.154 0.000 2.132 103 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 103 M C 2.308 178.577 176.300 -0.052 0.000 1.065 103 M CA 1.906 57.248 55.300 0.070 0.000 1.122 103 M CB -0.406 32.252 32.600 0.097 0.000 1.365 103 M HN 0.417 nan 8.290 nan 0.000 0.411 104 S N -0.306 115.355 115.700 -0.065 0.000 2.561 104 S HA 0.120 4.589 4.470 -0.000 0.000 0.225 104 S C 1.422 175.912 174.600 -0.184 0.000 0.977 104 S CA 0.499 58.646 58.200 -0.089 0.000 0.926 104 S CB -0.617 62.558 63.200 -0.041 0.000 0.769 104 S HN 0.693 nan 8.310 nan 0.000 0.533 105 G N 0.352 108.974 108.800 -0.297 0.000 2.221 105 G HA2 0.116 4.076 3.960 -0.000 0.000 0.265 105 G HA3 0.116 4.076 3.960 -0.000 0.000 0.265 105 G C 1.027 175.692 174.900 -0.392 0.000 1.041 105 G CA 0.405 45.292 45.100 -0.354 0.000 0.807 105 G HN 1.837 nan 8.290 nan 0.000 0.502 106 G N -2.035 106.372 108.800 -0.656 0.000 2.238 106 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 106 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 106 G C 1.051 175.835 174.900 -0.194 0.000 0.996 106 G CA 0.567 45.242 45.100 -0.709 0.000 0.632 106 G HN 0.960 nan 8.290 nan 0.000 0.503 107 L N 0.288 121.443 121.223 -0.113 0.000 2.376 107 L HA 0.278 4.618 4.340 -0.000 0.000 0.219 107 L C 1.294 178.236 176.870 0.121 0.000 1.133 107 L CA 1.864 56.718 54.840 0.024 0.000 0.816 107 L CB -0.391 41.662 42.059 -0.009 0.000 0.933 107 L HN 0.559 nan 8.230 nan 0.000 0.449 108 Q N 0.833 120.759 119.800 0.211 0.000 3.021 108 Q HA 0.330 4.670 4.340 -0.000 0.000 0.234 108 Q C -2.630 173.564 176.000 0.323 0.000 0.930 108 Q CA -1.608 54.324 55.803 0.216 0.000 0.714 108 Q CB 1.731 30.549 28.738 0.134 0.000 1.325 108 Q HN -0.051 nan 8.270 nan 0.000 0.473 109 P HA 0.205 nan 4.420 nan 0.000 0.282 109 P C -0.694 176.612 177.300 0.010 0.000 1.249 109 P CA -0.405 62.685 63.100 -0.017 0.000 0.806 109 P CB 1.621 33.230 31.700 -0.152 0.000 0.984 110 V N 3.804 123.709 119.914 -0.015 0.000 2.320 110 V HA 0.183 4.303 4.120 -0.000 0.000 0.257 110 V C -2.071 174.006 176.094 -0.028 0.000 0.996 110 V CA -1.453 60.855 62.300 0.013 0.000 0.928 110 V CB 1.032 32.894 31.823 0.064 0.000 1.169 110 V HN 0.517 nan 8.190 nan 0.000 0.475 111 P HA 0.234 nan 4.420 nan 0.000 0.256 111 P C -0.346 176.880 177.300 -0.123 0.000 1.688 111 P CA 0.402 63.453 63.100 -0.083 0.000 1.162 111 P CB 0.840 32.496 31.700 -0.074 0.000 1.870 112 I N 2.467 122.938 120.570 -0.165 0.000 2.603 112 I HA 0.430 4.600 4.170 -0.000 0.000 0.300 112 I C -1.078 174.787 176.117 -0.420 0.000 1.017 112 I CA -1.226 59.878 61.300 -0.327 0.000 1.098 112 I CB 2.372 40.128 38.000 -0.406 0.000 1.279 112 I HN -0.159 nan 8.210 nan 0.000 0.437 113 V N 7.228 126.841 119.914 -0.503 0.000 2.409 113 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 113 V C -0.791 175.008 176.094 -0.492 0.000 1.020 113 V CA -0.378 61.691 62.300 -0.385 0.000 0.848 113 V CB 1.268 32.964 31.823 -0.212 0.000 0.990 113 V HN 0.453 nan 8.190 nan 0.000 0.430 114 F N 4.886 124.836 119.950 0.001 0.000 2.421 114 F HA 0.869 5.396 4.527 -0.000 0.000 0.337 114 F C 0.502 176.411 175.800 0.182 0.000 1.105 114 F CA -0.602 57.423 58.000 0.041 0.000 1.049 114 F CB 1.596 40.731 39.000 0.224 0.000 1.139 114 F HN 0.569 nan 8.300 nan 0.000 0.479 115 R N 0.834 121.504 120.500 0.283 0.000 2.733 115 R HA 0.930 5.269 4.340 -0.000 0.000 0.272 115 R C -0.936 175.486 176.300 0.204 0.000 1.029 115 R CA -1.273 55.026 56.100 0.332 0.000 0.888 115 R CB 1.912 32.313 30.300 0.168 0.000 1.251 115 R HN 1.098 nan 8.270 nan 0.000 0.464 116 G N 0.416 109.409 108.800 0.322 0.000 2.317 116 G HA2 0.141 4.101 3.960 -0.000 0.000 0.445 116 G HA3 0.141 4.101 3.960 -0.000 0.000 0.445 116 G C -3.135 171.976 174.900 0.352 0.000 1.486 116 G CA -0.884 44.358 45.100 0.236 0.000 0.991 116 G HN 0.536 nan 8.290 nan 0.000 0.660 117 P HA 0.145 nan 4.420 nan 0.000 0.268 117 P C -0.526 176.911 177.300 0.229 0.000 1.205 117 P CA 0.017 63.164 63.100 0.078 0.000 0.771 117 P CB 0.994 32.576 31.700 -0.196 0.000 0.858 118 N N 1.131 119.939 118.700 0.180 0.000 2.262 118 N HA 0.502 5.242 4.740 -0.000 0.000 0.295 118 N C -0.082 175.450 175.510 0.036 0.000 1.161 118 N CA 0.134 53.300 53.050 0.194 0.000 0.767 118 N CB 2.035 40.623 38.487 0.168 0.000 1.499 118 N HN 0.653 nan 8.380 nan 0.000 0.476 119 G N 0.754 109.552 108.800 -0.004 0.000 2.545 119 G HA2 0.063 4.023 3.960 -0.000 0.000 0.216 119 G HA3 0.063 4.023 3.960 -0.000 0.000 0.216 119 G C -0.759 174.079 174.900 -0.103 0.000 1.314 119 G CA -0.249 44.786 45.100 -0.108 0.000 0.906 119 G HN 0.899 nan 8.290 nan 0.000 0.563 120 A N -0.385 122.371 122.820 -0.107 0.000 2.363 120 A HA 0.827 5.147 4.320 -0.000 0.000 0.270 120 A C 0.991 178.552 177.584 -0.038 0.000 1.121 120 A CA 1.358 53.354 52.037 -0.069 0.000 0.800 120 A CB 1.244 20.206 19.000 -0.063 0.000 1.052 120 A HN 2.091 nan 8.150 nan 0.000 0.493 121 S N 1.130 116.827 115.700 -0.004 0.000 3.641 121 S HA 0.753 5.222 4.470 -0.000 0.000 0.180 121 S C 0.141 174.761 174.600 0.034 0.000 0.854 121 S CA 0.499 58.709 58.200 0.018 0.000 1.343 121 S CB 0.401 63.636 63.200 0.059 0.000 0.685 121 S HN 2.193 nan 8.310 nan 0.000 0.724 122 A N -1.202 121.653 122.820 0.059 0.000 2.495 122 A HA 0.552 4.871 4.320 -0.000 0.000 0.297 122 A C 0.449 178.073 177.584 0.067 0.000 1.036 122 A CA 0.229 52.295 52.037 0.049 0.000 0.982 122 A CB -0.120 18.907 19.000 0.046 0.000 1.476 122 A HN 1.917 nan 8.150 nan 0.000 0.393 123 G N 0.622 109.457 108.800 0.058 0.000 2.176 123 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 123 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 123 G C 1.076 176.140 174.900 0.274 0.000 0.979 123 G CA 0.897 46.070 45.100 0.121 0.000 0.641 123 G HN 2.142 nan 8.290 nan 0.000 0.530 124 V N -2.770 117.249 119.914 0.175 0.000 3.608 124 V HA 0.663 4.783 4.120 -0.000 0.000 0.269 124 V C 1.387 177.560 176.094 0.132 0.000 1.245 124 V CA 0.882 63.258 62.300 0.127 0.000 1.138 124 V CB -0.610 31.280 31.823 0.112 0.000 0.841 124 V HN 2.493 nan 8.190 nan 0.000 0.451 125 A N 0.267 123.201 122.820 0.191 0.000 6.581 125 A HA 0.192 4.511 4.320 -0.000 0.000 0.228 125 A C 1.373 179.061 177.584 0.174 0.000 2.346 125 A CA 0.607 52.753 52.037 0.182 0.000 0.681 125 A CB -1.876 17.194 19.000 0.117 0.000 0.930 125 A HN 1.817 nan 8.150 nan 0.000 0.360 126 A N -1.326 121.593 122.820 0.164 0.000 1.969 126 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 126 A C 1.680 179.361 177.584 0.162 0.000 1.169 126 A CA 2.156 54.289 52.037 0.160 0.000 0.635 126 A CB -0.561 18.528 19.000 0.149 0.000 0.810 126 A HN 0.942 nan 8.150 nan 0.000 0.445 127 Q N -1.590 118.344 119.800 0.223 0.000 2.360 127 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 127 Q C -0.024 175.958 176.000 -0.030 0.000 0.915 127 Q CA 0.536 56.422 55.803 0.138 0.000 0.943 127 Q CB 0.082 28.911 28.738 0.152 0.000 1.064 127 Q HN 0.853 nan 8.270 nan 0.000 0.511 128 H N -1.468 117.618 119.070 0.026 0.000 2.767 128 H HA 0.301 4.857 4.556 -0.000 0.000 0.260 128 H C 0.259 175.564 175.328 -0.038 0.000 1.172 128 H CA -0.168 55.860 56.048 -0.032 0.000 1.048 128 H CB 1.179 30.971 29.762 0.049 0.000 1.697 128 H HN -0.029 nan 8.280 nan 0.000 0.606 129 S N -0.278 115.444 115.700 0.037 0.000 2.780 129 S HA 0.088 4.557 4.470 -0.000 0.000 0.248 129 S C 0.431 174.925 174.600 -0.177 0.000 1.036 129 S CA -0.304 57.877 58.200 -0.031 0.000 1.061 129 S CB 0.762 63.961 63.200 -0.001 0.000 1.037 129 S HN 0.387 nan 8.310 nan 0.000 0.584 130 Q N 1.220 120.884 119.800 -0.227 0.000 2.293 130 Q HA 0.298 4.637 4.340 -0.000 0.000 0.251 130 Q C -0.698 174.940 176.000 -0.602 0.000 0.930 130 Q CA -0.078 55.376 55.803 -0.582 0.000 0.893 130 Q CB 0.894 29.245 28.738 -0.644 0.000 1.215 130 Q HN 0.412 nan 8.270 nan 0.000 0.425 131 C N 4.291 123.052 119.300 -0.899 0.000 2.330 131 C HA 0.451 4.911 4.460 -0.000 0.000 0.344 131 C C 0.179 174.649 174.990 -0.867 0.000 1.273 131 C CA -0.519 58.137 59.018 -0.604 0.000 1.879 131 C CB -0.707 26.762 27.740 -0.451 0.000 2.376 131 C HN 0.961 nan 8.230 nan 0.000 0.534 132 F N 3.903 123.683 119.950 -0.283 0.000 2.682 132 F HA 0.275 4.802 4.527 -0.001 0.000 0.308 132 F C 2.069 177.812 175.800 -0.095 0.000 1.093 132 F CA 0.485 58.324 58.000 -0.270 0.000 1.244 132 F CB -0.535 38.352 39.000 -0.188 0.000 1.052 132 F HN 0.761 nan 8.300 nan 0.000 0.573 133 A N 1.003 123.844 122.820 0.035 0.000 1.894 133 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 133 A C 2.488 180.113 177.584 0.069 0.000 1.237 133 A CA 2.745 54.802 52.037 0.034 0.000 0.660 133 A CB -1.245 17.748 19.000 -0.012 0.000 0.835 133 A HN 0.346 nan 8.150 nan 0.000 0.461 134 A N -2.601 120.252 122.820 0.056 0.000 1.897 134 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 134 A C 1.915 179.644 177.584 0.242 0.000 1.181 134 A CA 1.440 53.555 52.037 0.130 0.000 0.620 134 A CB -0.792 18.289 19.000 0.135 0.000 0.821 134 A HN 0.717 nan 8.150 nan 0.000 0.443 135 W N -0.904 120.349 121.300 -0.078 0.000 2.342 135 W HA -0.138 4.522 4.660 -0.000 0.000 0.297 135 W C 2.060 178.520 176.519 -0.099 0.000 1.213 135 W CA 1.276 58.539 57.345 -0.137 0.000 1.251 135 W CB -0.997 28.321 29.460 -0.236 0.000 1.136 135 W HN 0.500 nan 8.180 nan 0.000 0.526 136 Y N -0.855 119.624 120.300 0.298 0.000 2.231 136 Y HA 0.102 4.652 4.550 -0.000 0.000 0.294 136 Y C 2.647 178.617 175.900 0.116 0.000 1.120 136 Y CA 1.358 59.556 58.100 0.163 0.000 1.141 136 Y CB -1.316 37.190 38.460 0.077 0.000 1.022 136 Y HN -0.107 nan 8.280 nan 0.000 0.523 137 G N -1.477 107.474 108.800 0.252 0.000 2.537 137 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.220 137 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.220 137 G C 1.296 176.287 174.900 0.152 0.000 1.111 137 G CA 1.385 46.575 45.100 0.152 0.000 0.748 137 G HN 0.496 nan 8.290 nan 0.000 0.564 138 H N -0.844 118.270 119.070 0.073 0.000 2.535 138 H HA 0.183 4.738 4.556 -0.001 0.000 0.273 138 H C 0.703 176.035 175.328 0.008 0.000 0.983 138 H CA -0.170 55.895 56.048 0.028 0.000 1.238 138 H CB -0.104 29.659 29.762 0.001 0.000 1.412 138 H HN 0.254 nan 8.280 nan 0.000 0.562 139 C N 1.980 121.272 119.300 -0.014 0.000 2.370 139 C HA 0.421 4.881 4.460 -0.000 0.000 0.354 139 C C -2.198 172.758 174.990 -0.057 0.000 1.218 139 C CA -1.552 57.417 59.018 -0.082 0.000 2.154 139 C CB 1.646 29.392 27.740 0.010 0.000 2.391 139 C HN 0.375 nan 8.230 nan 0.000 0.540 140 P HA 0.407 nan 4.420 nan 0.000 0.279 140 P C 0.789 178.072 177.300 -0.028 0.000 1.239 140 P CA 1.291 64.344 63.100 -0.077 0.000 0.789 140 P CB 0.799 32.410 31.700 -0.149 0.000 0.933 141 G N 1.327 110.134 108.800 0.012 0.000 2.232 141 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 141 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 141 G C -0.269 174.669 174.900 0.063 0.000 0.996 141 G CA -0.446 44.689 45.100 0.058 0.000 0.626 141 G HN 0.480 nan 8.290 nan 0.000 0.509 142 L N 1.380 122.637 121.223 0.056 0.000 2.357 142 L HA 0.700 5.040 4.340 -0.000 0.000 0.273 142 L C 0.334 177.233 176.870 0.049 0.000 1.080 142 L CA -0.384 54.499 54.840 0.070 0.000 0.803 142 L CB 1.307 43.423 42.059 0.094 0.000 1.174 142 L HN 0.169 nan 8.230 nan 0.000 0.443 143 K N 2.650 123.075 120.400 0.041 0.000 2.221 143 K HA 0.673 4.993 4.320 -0.000 0.000 0.258 143 K C -1.522 175.091 176.600 0.021 0.000 0.944 143 K CA -0.777 55.524 56.287 0.024 0.000 0.823 143 K CB 2.266 34.771 32.500 0.009 0.000 1.113 143 K HN 0.249 nan 8.250 nan 0.000 0.431 144 V N 3.362 123.284 119.914 0.014 0.000 2.409 144 V HA 0.275 4.394 4.120 -0.000 0.000 0.290 144 V C -0.412 175.673 176.094 -0.016 0.000 1.017 144 V CA -0.913 61.388 62.300 0.001 0.000 0.841 144 V CB 1.397 33.236 31.823 0.027 0.000 1.003 144 V HN 0.619 nan 8.190 nan 0.000 0.426 145 V N 1.848 121.754 119.914 -0.013 0.000 2.815 145 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 145 V C -0.195 175.907 176.094 0.012 0.000 1.064 145 V CA -0.443 61.854 62.300 -0.004 0.000 0.952 145 V CB 2.276 34.102 31.823 0.005 0.000 1.020 145 V HN 0.737 nan 8.190 nan 0.000 0.439 146 S N 4.795 120.519 115.700 0.040 0.000 2.383 146 S HA 0.553 5.023 4.470 -0.000 0.000 0.196 146 S C -2.645 172.042 174.600 0.144 0.000 1.364 146 S CA -0.989 57.273 58.200 0.103 0.000 1.212 146 S CB 0.938 64.236 63.200 0.164 0.000 1.171 146 S HN 0.897 nan 8.310 nan 0.000 0.456 147 P HA 0.121 nan 4.420 nan 0.000 0.271 147 P C 0.032 177.450 177.300 0.197 0.000 1.218 147 P CA -0.273 62.909 63.100 0.136 0.000 0.780 147 P CB 0.622 32.387 31.700 0.108 0.000 0.901 148 W N 4.837 126.130 121.300 -0.013 0.000 2.768 148 W HA 0.005 4.665 4.660 -0.000 0.000 0.302 148 W C 0.397 176.886 176.519 -0.050 0.000 1.080 148 W CA 1.384 58.703 57.345 -0.044 0.000 1.611 148 W CB -1.061 28.350 29.460 -0.082 0.000 1.179 148 W HN 0.431 nan 8.180 nan 0.000 0.512 149 N N -0.696 117.671 118.700 -0.556 0.000 2.741 149 N HA 0.237 4.977 4.740 -0.000 0.000 0.310 149 N C 0.646 175.879 175.510 -0.462 0.000 1.295 149 N CA 0.240 52.596 53.050 -1.157 0.000 0.893 149 N CB 0.770 37.736 38.487 -2.534 0.000 1.247 149 N HN -0.050 nan 8.380 nan 0.000 0.596 150 S N -0.370 115.137 115.700 -0.322 0.000 2.344 150 S HA -0.185 4.285 4.470 -0.000 0.000 0.217 150 S C 1.328 176.054 174.600 0.211 0.000 1.033 150 S CA 1.289 59.585 58.200 0.161 0.000 1.017 150 S CB -0.728 62.727 63.200 0.425 0.000 0.941 150 S HN 0.730 nan 8.310 nan 0.000 0.430 151 E N 0.709 120.963 120.200 0.089 0.000 2.170 151 E HA -0.325 4.025 4.350 -0.000 0.000 0.229 151 E C 1.603 178.303 176.600 0.166 0.000 1.074 151 E CA 2.064 58.467 56.400 0.005 0.000 0.930 151 E CB -0.261 29.356 29.700 -0.138 0.000 0.806 151 E HN 0.313 nan 8.360 nan 0.000 0.478 152 D N -0.708 119.721 120.400 0.048 0.000 2.106 152 D HA -0.197 4.442 4.640 -0.000 0.000 0.191 152 D C 1.787 178.127 176.300 0.067 0.000 0.997 152 D CA 1.772 55.805 54.000 0.055 0.000 0.834 152 D CB -0.505 40.323 40.800 0.047 0.000 0.956 152 D HN 0.368 nan 8.370 nan 0.000 0.448 153 A N 0.330 123.201 122.820 0.086 0.000 1.933 153 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 153 A C 2.067 179.726 177.584 0.124 0.000 1.175 153 A CA 2.003 54.107 52.037 0.111 0.000 0.628 153 A CB -0.468 18.613 19.000 0.135 0.000 0.814 153 A HN 0.214 nan 8.150 nan 0.000 0.444 154 K N -0.850 119.664 120.400 0.190 0.000 2.007 154 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 154 K C 2.073 178.720 176.600 0.078 0.000 1.047 154 K CA 1.200 57.611 56.287 0.207 0.000 0.937 154 K CB -0.568 32.172 32.500 0.399 0.000 0.718 154 K HN 0.330 nan 8.250 nan 0.000 0.438 155 G N 1.293 110.070 108.800 -0.039 0.000 2.450 155 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 155 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 155 G C 1.451 176.220 174.900 -0.219 0.000 1.130 155 G CA 0.788 45.648 45.100 -0.401 0.000 0.760 155 G HN 0.214 nan 8.290 nan 0.000 0.557 156 L N -0.487 120.678 121.223 -0.097 0.000 2.095 156 L HA 0.106 4.446 4.340 -0.000 0.000 0.204 156 L C 2.605 179.455 176.870 -0.034 0.000 1.080 156 L CA 0.147 54.953 54.840 -0.057 0.000 0.759 156 L CB -0.309 41.743 42.059 -0.011 0.000 0.914 156 L HN 0.133 nan 8.230 nan 0.000 0.439 157 I N 0.367 120.934 120.570 -0.005 0.000 2.264 157 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 157 I C 2.387 178.487 176.117 -0.029 0.000 1.111 157 I CA 1.667 62.966 61.300 -0.002 0.000 1.382 157 I CB -0.286 37.729 38.000 0.026 0.000 1.060 157 I HN 0.129 nan 8.210 nan 0.000 0.418 158 K N -0.327 120.049 120.400 -0.040 0.000 2.001 158 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 158 K C 2.105 178.664 176.600 -0.069 0.000 1.048 158 K CA 1.816 58.072 56.287 -0.052 0.000 0.932 158 K CB -0.337 32.131 32.500 -0.053 0.000 0.715 158 K HN 0.267 nan 8.250 nan 0.000 0.437 159 S N 1.216 116.862 115.700 -0.090 0.000 2.402 159 S HA -0.124 4.345 4.470 -0.000 0.000 0.229 159 S C 2.149 176.711 174.600 -0.064 0.000 1.021 159 S CA 1.056 59.208 58.200 -0.081 0.000 0.974 159 S CB -0.260 62.884 63.200 -0.093 0.000 0.800 159 S HN 0.402 nan 8.310 nan 0.000 0.484 160 A N 2.065 124.851 122.820 -0.057 0.000 1.865 160 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 160 A C 2.094 179.636 177.584 -0.070 0.000 1.191 160 A CA 1.390 53.396 52.037 -0.053 0.000 0.623 160 A CB -0.814 18.163 19.000 -0.038 0.000 0.826 160 A HN 0.476 nan 8.150 nan 0.000 0.444 161 I N -1.453 119.073 120.570 -0.074 0.000 2.286 161 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 161 I C 2.779 178.851 176.117 -0.075 0.000 1.115 161 I CA 1.442 62.690 61.300 -0.087 0.000 1.392 161 I CB -0.257 37.693 38.000 -0.083 0.000 1.065 161 I HN 0.245 nan 8.210 nan 0.000 0.418 162 R N 0.686 121.148 120.500 -0.063 0.000 2.090 162 R HA -0.062 4.277 4.340 -0.000 0.000 0.228 162 R C 1.035 177.301 176.300 -0.057 0.000 1.110 162 R CA 0.571 56.638 56.100 -0.055 0.000 0.973 162 R CB -0.242 30.029 30.300 -0.049 0.000 0.869 162 R HN 0.312 nan 8.270 nan 0.000 0.440 163 D N -0.018 120.345 120.400 -0.061 0.000 2.400 163 D HA -0.091 4.549 4.640 -0.000 0.000 0.238 163 D C -0.178 176.080 176.300 -0.071 0.000 1.157 163 D CA 0.436 54.400 54.000 -0.061 0.000 0.889 163 D CB 0.537 41.304 40.800 -0.055 0.000 1.199 163 D HN 0.108 nan 8.370 nan 0.000 0.436 164 N N 2.434 121.086 118.700 -0.080 0.000 2.327 164 N HA 0.063 4.803 4.740 -0.000 0.000 0.231 164 N C -0.771 174.664 175.510 -0.125 0.000 1.130 164 N CA -0.081 52.908 53.050 -0.101 0.000 0.845 164 N CB 0.150 38.569 38.487 -0.112 0.000 1.073 164 N HN 0.402 nan 8.380 nan 0.000 0.496 165 N N -0.001 118.641 118.700 -0.096 0.000 2.774 165 N HA 0.411 5.151 4.740 -0.000 0.000 0.264 165 N C -2.987 172.499 175.510 -0.041 0.000 1.415 165 N CA -1.148 51.855 53.050 -0.078 0.000 0.815 165 N CB 1.699 40.146 38.487 -0.067 0.000 1.514 165 N HN -0.165 nan 8.380 nan 0.000 0.523 166 P HA 0.225 nan 4.420 nan 0.000 0.276 166 P C -0.793 176.538 177.300 0.051 0.000 1.235 166 P CA -0.006 63.122 63.100 0.046 0.000 0.772 166 P CB 0.736 32.531 31.700 0.158 0.000 0.871 167 V N 5.099 125.031 119.914 0.029 0.000 2.531 167 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 167 V C -0.063 176.083 176.094 0.087 0.000 1.034 167 V CA -0.722 61.598 62.300 0.033 0.000 0.865 167 V CB 2.454 34.271 31.823 -0.010 0.000 0.995 167 V HN 0.179 nan 8.190 nan 0.000 0.424 168 V N 5.696 125.655 119.914 0.076 0.000 2.394 168 V HA 0.437 4.557 4.120 -0.000 0.000 0.282 168 V C -0.176 175.941 176.094 0.038 0.000 1.031 168 V CA -0.474 61.871 62.300 0.074 0.000 0.881 168 V CB 1.857 33.575 31.823 -0.175 0.000 0.982 168 V HN 0.601 nan 8.190 nan 0.000 0.451 169 V N 7.024 127.015 119.914 0.128 0.000 2.326 169 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 169 V C -0.114 176.072 176.094 0.154 0.000 1.015 169 V CA -0.401 61.965 62.300 0.110 0.000 0.823 169 V CB 1.346 33.243 31.823 0.123 0.000 1.009 169 V HN 0.648 nan 8.190 nan 0.000 0.436 170 L N 5.820 127.058 121.223 0.026 0.000 2.302 170 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 170 L C 0.646 177.579 176.870 0.104 0.000 1.090 170 L CA -0.053 54.788 54.840 0.002 0.000 0.866 170 L CB 0.175 42.166 42.059 -0.113 0.000 1.244 170 L HN 0.642 nan 8.230 nan 0.000 0.435 171 E N 2.271 122.572 120.200 0.168 0.000 2.561 171 E HA 0.348 4.697 4.350 -0.000 0.000 0.254 171 E C -0.631 175.948 176.600 -0.036 0.000 1.213 171 E CA -0.850 55.605 56.400 0.091 0.000 0.995 171 E CB 0.935 30.733 29.700 0.162 0.000 1.233 171 E HN 0.389 nan 8.360 nan 0.000 0.556 172 N N -0.063 118.507 118.700 -0.215 0.000 2.430 172 N HA 0.002 4.742 4.740 -0.000 0.000 0.290 172 N C 0.063 175.172 175.510 -0.669 0.000 1.063 172 N CA -0.140 52.734 53.050 -0.293 0.000 0.883 172 N CB 1.325 39.728 38.487 -0.140 0.000 1.465 172 N HN 0.523 nan 8.380 nan 0.000 0.493 173 E N 3.091 122.920 120.200 -0.617 0.000 2.085 173 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 173 E C 0.955 177.351 176.600 -0.339 0.000 0.994 173 E CA 1.174 57.165 56.400 -0.681 0.000 0.801 173 E CB 0.120 29.615 29.700 -0.342 0.000 0.743 173 E HN 0.671 nan 8.360 nan 0.000 0.453 174 L N 0.244 121.358 121.223 -0.181 0.000 2.362 174 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 174 L C 2.374 179.227 176.870 -0.028 0.000 1.134 174 L CA 0.268 55.076 54.840 -0.052 0.000 0.807 174 L CB -0.181 41.869 42.059 -0.015 0.000 0.927 174 L HN 0.250 nan 8.230 nan 0.000 0.447 175 M N -1.832 117.714 119.600 -0.090 0.000 2.447 175 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 175 M C 2.094 178.456 176.300 0.102 0.000 1.095 175 M CA 1.069 56.377 55.300 0.014 0.000 1.125 175 M CB -0.774 31.838 32.600 0.020 0.000 1.389 175 M HN 0.113 nan 8.290 nan 0.000 0.459 176 Y N 0.749 121.078 120.300 0.049 0.000 2.114 176 Y HA -0.161 4.388 4.550 -0.000 0.000 0.282 176 Y C 2.585 178.508 175.900 0.038 0.000 1.165 176 Y CA 1.543 59.673 58.100 0.050 0.000 1.148 176 Y CB -1.588 36.906 38.460 0.057 0.000 0.972 176 Y HN 0.280 nan 8.280 nan 0.000 0.504 177 G N -0.738 108.189 108.800 0.212 0.000 2.421 177 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.217 177 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.217 177 G C 0.442 175.352 174.900 0.018 0.000 1.143 177 G CA 0.249 45.408 45.100 0.099 0.000 0.784 177 G HN 0.111 nan 8.290 nan 0.000 0.541 178 V N 3.780 123.689 119.914 -0.008 0.000 2.509 178 V HA 0.127 4.246 4.120 -0.000 0.000 0.297 178 V C -1.623 174.290 176.094 -0.301 0.000 1.014 178 V CA -0.951 61.247 62.300 -0.169 0.000 1.127 178 V CB 0.975 32.689 31.823 -0.182 0.000 0.925 178 V HN 0.198 nan 8.190 nan 0.000 0.480 179 P HA 0.501 nan 4.420 nan 0.000 0.288 179 P C -1.142 175.797 177.300 -0.603 0.000 1.267 179 P CA -0.325 62.580 63.100 -0.325 0.000 0.815 179 P CB 0.862 32.446 31.700 -0.193 0.000 0.989 180 F N -0.531 119.405 119.950 -0.024 0.000 2.588 180 F HA 0.300 4.827 4.527 -0.000 0.000 0.310 180 F C 0.774 176.609 175.800 0.057 0.000 1.082 180 F CA -1.131 56.861 58.000 -0.014 0.000 0.929 180 F CB 1.689 40.649 39.000 -0.067 0.000 1.254 180 F HN 0.198 nan 8.300 nan 0.000 0.455 181 E N 1.628 121.970 120.200 0.237 0.000 2.529 181 E HA 0.029 4.379 4.350 -0.000 0.000 0.259 181 E C -1.530 175.202 176.600 0.221 0.000 0.966 181 E CA 0.627 57.133 56.400 0.176 0.000 0.937 181 E CB 0.202 29.969 29.700 0.111 0.000 0.923 181 E HN 0.398 nan 8.360 nan 0.000 0.468 182 F N 7.171 127.122 119.950 0.002 0.000 2.443 182 F HA 0.370 4.897 4.527 -0.000 0.000 0.369 182 F C -2.052 173.701 175.800 -0.078 0.000 1.090 182 F CA -2.556 55.421 58.000 -0.038 0.000 1.129 182 F CB 1.005 39.991 39.000 -0.022 0.000 1.367 182 F HN 0.415 nan 8.300 nan 0.000 0.465 183 P HA 0.028 nan 4.420 nan 0.000 0.267 183 P C -2.214 174.961 177.300 -0.208 0.000 1.201 183 P CA -0.885 62.092 63.100 -0.205 0.000 0.775 183 P CB 0.354 31.898 31.700 -0.260 0.000 0.854 184 P HA -0.170 nan 4.420 nan 0.000 0.216 184 P C 1.390 178.618 177.300 -0.119 0.000 1.153 184 P CA 1.399 64.458 63.100 -0.068 0.000 0.844 184 P CB -0.096 31.582 31.700 -0.036 0.000 0.787 185 E N 0.899 121.002 120.200 -0.161 0.000 2.233 185 E HA -0.215 4.134 4.350 -0.000 0.000 0.199 185 E C 1.645 178.011 176.600 -0.390 0.000 1.004 185 E CA 1.743 58.027 56.400 -0.193 0.000 0.819 185 E CB -0.478 29.124 29.700 -0.163 0.000 0.738 185 E HN 0.179 nan 8.360 nan 0.000 0.478 186 A N 0.382 122.799 122.820 -0.671 0.000 2.081 186 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 186 A C 1.976 179.281 177.584 -0.465 0.000 1.158 186 A CA 0.482 51.776 52.037 -1.239 0.000 0.724 186 A CB -0.046 17.920 19.000 -1.723 0.000 0.826 186 A HN 0.294 nan 8.150 nan 0.000 0.463 187 Q N 0.436 120.156 119.800 -0.134 0.000 2.172 187 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 187 Q C 1.240 177.311 176.000 0.118 0.000 0.964 187 Q CA 0.631 56.547 55.803 0.188 0.000 0.855 187 Q CB -0.244 28.602 28.738 0.180 0.000 0.918 187 Q HN 0.598 nan 8.270 nan 0.000 0.444 188 S N 1.795 117.521 115.700 0.043 0.000 2.571 188 S HA -0.137 4.332 4.470 -0.000 0.000 0.298 188 S C 0.847 175.518 174.600 0.118 0.000 1.280 188 S CA 0.195 58.435 58.200 0.066 0.000 1.052 188 S CB 0.552 63.779 63.200 0.046 0.000 0.799 188 S HN 0.422 nan 8.310 nan 0.000 0.501 189 K N 1.635 122.095 120.400 0.100 0.000 2.546 189 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 189 K C -0.581 176.080 176.600 0.101 0.000 1.028 189 K CA 0.215 56.566 56.287 0.105 0.000 1.150 189 K CB 0.013 32.560 32.500 0.079 0.000 0.876 189 K HN 0.542 nan 8.250 nan 0.000 0.508 190 D N 0.659 121.129 120.400 0.117 0.000 2.599 190 D HA 0.051 4.691 4.640 -0.000 0.000 0.249 190 D C -1.062 175.324 176.300 0.143 0.000 1.313 190 D CA -0.397 53.661 54.000 0.097 0.000 0.815 190 D CB 0.045 40.888 40.800 0.071 0.000 1.077 190 D HN 0.164 nan 8.370 nan 0.000 0.492 191 F N 1.996 121.949 119.950 0.005 0.000 2.445 191 F HA 0.370 4.897 4.527 -0.000 0.000 0.359 191 F C -0.803 174.992 175.800 -0.008 0.000 1.101 191 F CA -0.654 57.339 58.000 -0.011 0.000 1.177 191 F CB 0.330 39.315 39.000 -0.025 0.000 1.110 191 F HN -0.264 nan 8.300 nan 0.000 0.522 192 L N 7.123 128.092 121.223 -0.424 0.000 2.354 192 L HA 0.521 4.860 4.340 -0.000 0.000 0.269 192 L C -0.592 175.899 176.870 -0.631 0.000 1.005 192 L CA -0.819 53.737 54.840 -0.473 0.000 0.819 192 L CB 2.019 43.959 42.059 -0.199 0.000 1.311 192 L HN 0.468 nan 8.230 nan 0.000 0.423 193 I N 4.745 125.006 120.570 -0.515 0.000 2.354 193 I HA 0.334 4.503 4.170 -0.000 0.000 0.292 193 I C -2.035 173.981 176.117 -0.168 0.000 0.989 193 I CA -1.848 59.260 61.300 -0.320 0.000 1.188 193 I CB 2.065 39.907 38.000 -0.264 0.000 1.342 193 I HN 0.366 nan 8.210 nan 0.000 0.457 194 P HA 0.148 nan 4.420 nan 0.000 0.267 194 P C -0.330 176.939 177.300 -0.052 0.000 1.209 194 P CA 0.097 63.155 63.100 -0.069 0.000 0.763 194 P CB 0.653 32.326 31.700 -0.045 0.000 0.816 195 I N 2.510 123.052 120.570 -0.046 0.000 2.533 195 I HA 0.188 4.357 4.170 -0.000 0.000 0.284 195 I C 1.644 177.748 176.117 -0.022 0.000 1.109 195 I CA 1.222 62.502 61.300 -0.032 0.000 1.412 195 I CB -0.118 37.864 38.000 -0.030 0.000 1.396 195 I HN 0.745 nan 8.210 nan 0.000 0.543 196 G N 4.785 113.575 108.800 -0.016 0.000 2.238 196 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.217 196 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.217 196 G C 0.316 175.211 174.900 -0.009 0.000 0.996 196 G CA -0.585 44.508 45.100 -0.011 0.000 0.632 196 G HN 0.449 nan 8.290 nan 0.000 0.503 197 K N 1.716 122.110 120.400 -0.010 0.000 2.234 197 K HA 0.756 5.075 4.320 -0.000 0.000 0.277 197 K C 0.755 177.356 176.600 0.000 0.000 1.038 197 K CA 0.404 56.688 56.287 -0.005 0.000 0.888 197 K CB 1.249 33.745 32.500 -0.007 0.000 1.091 197 K HN 0.539 nan 8.250 nan 0.000 0.467 198 A N 3.623 126.444 122.820 0.003 0.000 2.292 198 A HA 0.308 4.628 4.320 -0.000 0.000 0.265 198 A C -0.160 177.432 177.584 0.014 0.000 1.133 198 A CA -0.072 51.971 52.037 0.009 0.000 0.807 198 A CB 0.389 19.392 19.000 0.006 0.000 1.102 198 A HN 0.668 nan 8.150 nan 0.000 0.502 199 K N -0.023 120.389 120.400 0.019 0.000 2.427 199 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 199 K C -1.600 175.011 176.600 0.018 0.000 0.931 199 K CA -0.470 55.833 56.287 0.026 0.000 0.793 199 K CB 1.251 33.779 32.500 0.047 0.000 1.211 199 K HN 0.587 nan 8.250 nan 0.000 0.426 200 I N 4.498 125.078 120.570 0.017 0.000 2.337 200 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 200 I C 0.901 177.030 176.117 0.020 0.000 1.046 200 I CA -0.102 61.205 61.300 0.011 0.000 1.324 200 I CB 1.160 39.166 38.000 0.010 0.000 1.409 200 I HN 0.683 nan 8.210 nan 0.000 0.494 201 E N 5.715 125.921 120.200 0.009 0.000 2.452 201 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 201 E C 0.420 177.036 176.600 0.027 0.000 1.022 201 E CA 0.232 56.650 56.400 0.030 0.000 0.890 201 E CB 0.574 30.275 29.700 0.001 0.000 0.918 201 E HN 0.486 nan 8.360 nan 0.000 0.496 202 R N 1.298 121.803 120.500 0.010 0.000 2.585 202 R HA 0.070 4.409 4.340 -0.000 0.000 0.288 202 R C -0.829 175.477 176.300 0.010 0.000 1.194 202 R CA -0.434 55.673 56.100 0.013 0.000 1.006 202 R CB 0.885 31.187 30.300 0.003 0.000 1.229 202 R HN -0.211 nan 8.270 nan 0.000 0.412 203 Q N 1.239 121.049 119.800 0.016 0.000 2.369 203 Q HA 0.295 4.635 4.340 -0.000 0.000 0.295 203 Q C 0.177 176.188 176.000 0.019 0.000 1.075 203 Q CA 0.958 56.772 55.803 0.018 0.000 0.941 203 Q CB 1.367 30.117 28.738 0.020 0.000 1.260 203 Q HN 0.855 nan 8.270 nan 0.000 0.417 204 G N -0.797 108.020 108.800 0.029 0.000 2.632 204 G HA2 0.377 4.337 3.960 -0.000 0.000 0.292 204 G HA3 0.377 4.337 3.960 -0.000 0.000 0.292 204 G C -0.138 174.809 174.900 0.078 0.000 1.465 204 G CA 0.084 45.209 45.100 0.042 0.000 0.824 204 G HN 0.504 nan 8.290 nan 0.000 0.509 205 T N -2.866 111.780 114.554 0.154 0.000 2.966 205 T HA 0.152 4.501 4.350 -0.000 0.000 0.254 205 T C 1.314 176.141 174.700 0.212 0.000 0.961 205 T CA 0.757 62.964 62.100 0.179 0.000 0.915 205 T CB 0.088 69.045 68.868 0.148 0.000 1.186 205 T HN 0.379 nan 8.240 nan 0.000 0.505 206 H N 0.524 119.588 119.070 -0.010 0.000 2.520 206 H HA 0.621 5.176 4.556 -0.000 0.000 0.279 206 H C 0.372 175.674 175.328 -0.044 0.000 0.990 206 H CA -0.151 55.875 56.048 -0.037 0.000 1.288 206 H CB 0.611 30.326 29.762 -0.078 0.000 1.446 206 H HN 0.416 nan 8.280 nan 0.000 0.538 207 I N -0.286 120.356 120.570 0.120 0.000 2.842 207 I HA 0.204 4.374 4.170 -0.000 0.000 0.297 207 I C -1.095 175.061 176.117 0.065 0.000 1.380 207 I CA -0.499 60.849 61.300 0.080 0.000 1.018 207 I CB 2.091 40.105 38.000 0.022 0.000 1.311 207 I HN -0.122 nan 8.210 nan 0.000 0.439 208 T N 5.558 120.155 114.554 0.071 0.000 2.767 208 T HA 0.507 4.856 4.350 -0.000 0.000 0.288 208 T C -0.756 173.963 174.700 0.033 0.000 0.963 208 T CA -0.327 61.800 62.100 0.045 0.000 1.019 208 T CB 1.196 70.091 68.868 0.046 0.000 0.923 208 T HN 0.246 nan 8.240 nan 0.000 0.468 209 V N 4.836 124.756 119.914 0.010 0.000 2.325 209 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 209 V C -0.033 176.052 176.094 -0.016 0.000 1.016 209 V CA -0.826 61.473 62.300 -0.001 0.000 0.818 209 V CB 1.212 33.026 31.823 -0.015 0.000 1.019 209 V HN 0.690 nan 8.190 nan 0.000 0.434 210 V N 3.479 123.391 119.914 -0.004 0.000 2.539 210 V HA 0.793 4.913 4.120 -0.000 0.000 0.292 210 V C 0.313 176.401 176.094 -0.011 0.000 1.045 210 V CA 0.122 62.417 62.300 -0.007 0.000 0.945 210 V CB 1.678 33.508 31.823 0.012 0.000 0.993 210 V HN 0.869 nan 8.190 nan 0.000 0.464 211 S N 1.704 117.392 115.700 -0.021 0.000 2.643 211 S HA 0.747 5.217 4.470 -0.000 0.000 0.270 211 S C -1.514 173.102 174.600 0.026 0.000 1.166 211 S CA -0.573 57.609 58.200 -0.030 0.000 0.815 211 S CB 1.779 64.905 63.200 -0.123 0.000 1.139 211 S HN 1.232 nan 8.310 nan 0.000 0.472 212 H N -0.319 118.692 119.070 -0.098 0.000 3.012 212 H HA 0.810 5.365 4.556 -0.000 0.000 0.367 212 H C -0.041 175.244 175.328 -0.073 0.000 1.211 212 H CA 0.235 56.239 56.048 -0.073 0.000 1.139 212 H CB 1.008 30.750 29.762 -0.034 0.000 1.838 212 H HN 0.888 nan 8.280 nan 0.000 0.550 213 S N 0.554 116.253 115.700 -0.001 0.000 3.330 213 S HA -0.377 4.093 4.470 -0.000 0.000 0.630 213 S C 1.777 176.335 174.600 -0.069 0.000 2.776 213 S CA 1.653 59.850 58.200 -0.004 0.000 3.494 213 S CB -1.076 62.072 63.200 -0.087 0.000 0.291 213 S HN 1.155 nan 8.310 nan 0.000 1.451 214 R N 2.007 122.464 120.500 -0.071 0.000 2.083 214 R HA -0.021 4.319 4.340 -0.000 0.000 0.237 214 R C -0.915 175.198 176.300 -0.311 0.000 1.137 214 R CA 2.309 58.375 56.100 -0.056 0.000 0.951 214 R CB -1.360 28.892 30.300 -0.080 0.000 0.851 214 R HN 0.498 nan 8.270 nan 0.000 0.434 215 P HA -0.147 nan 4.420 nan 0.000 0.220 215 P C 1.127 178.197 177.300 -0.384 0.000 1.144 215 P CA 0.992 63.871 63.100 -0.368 0.000 0.800 215 P CB -0.006 31.561 31.700 -0.222 0.000 0.772 216 V N -0.244 119.361 119.914 -0.515 0.000 2.380 216 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 216 V C 2.547 178.129 176.094 -0.853 0.000 1.063 216 V CA 2.503 64.361 62.300 -0.736 0.000 1.055 216 V CB -1.784 29.337 31.823 -1.171 0.000 0.657 216 V HN 0.208 nan 8.190 nan 0.000 0.455 217 G N -1.455 106.900 108.800 -0.742 0.000 2.421 217 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 217 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 217 G C 1.287 176.175 174.900 -0.020 0.000 1.143 217 G CA 0.734 45.724 45.100 -0.183 0.000 0.784 217 G HN 0.659 nan 8.290 nan 0.000 0.541 218 H N -1.155 117.878 119.070 -0.060 0.000 2.495 218 H HA -0.003 4.553 4.556 -0.000 0.000 0.287 218 H C 2.456 177.748 175.328 -0.061 0.000 1.033 218 H CA 0.472 56.499 56.048 -0.034 0.000 1.307 218 H CB 0.126 29.867 29.762 -0.035 0.000 1.401 218 H HN 0.368 nan 8.280 nan 0.000 0.555 219 C N 0.402 119.694 119.300 -0.013 0.000 2.466 219 C HA -0.073 4.386 4.460 -0.000 0.000 0.278 219 C C 2.586 177.546 174.990 -0.050 0.000 1.288 219 C CA 0.524 59.511 59.018 -0.051 0.000 1.722 219 C CB -0.732 26.933 27.740 -0.126 0.000 2.017 219 C HN 0.505 nan 8.230 nan 0.000 0.488 220 L N 0.439 121.616 121.223 -0.076 0.000 2.191 220 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 220 L C 2.569 179.456 176.870 0.028 0.000 1.103 220 L CA 1.409 56.236 54.840 -0.022 0.000 0.769 220 L CB -0.679 41.384 42.059 0.008 0.000 0.908 220 L HN 0.437 nan 8.230 nan 0.000 0.438 221 E N 0.101 120.333 120.200 0.054 0.000 2.107 221 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 221 E C 2.341 178.959 176.600 0.030 0.000 0.982 221 E CA 0.947 57.383 56.400 0.061 0.000 0.809 221 E CB -0.016 29.739 29.700 0.092 0.000 0.756 221 E HN 0.492 nan 8.360 nan 0.000 0.459 222 A N 1.406 124.239 122.820 0.021 0.000 1.877 222 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 222 A C 2.380 179.958 177.584 -0.008 0.000 1.186 222 A CA 1.782 53.822 52.037 0.004 0.000 0.620 222 A CB -0.678 18.324 19.000 0.003 0.000 0.822 222 A HN 0.319 nan 8.150 nan 0.000 0.443 223 A N -0.367 122.446 122.820 -0.012 0.000 1.978 223 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 223 A C 2.428 180.000 177.584 -0.020 0.000 1.170 223 A CA 2.108 54.131 52.037 -0.023 0.000 0.636 223 A CB -0.822 18.165 19.000 -0.021 0.000 0.810 223 A HN 1.018 nan 8.150 nan 0.000 0.448 224 A N -0.683 122.135 122.820 -0.003 0.000 1.872 224 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 224 A C 2.175 179.754 177.584 -0.008 0.000 1.187 224 A CA 1.488 53.525 52.037 0.001 0.000 0.614 224 A CB -0.857 18.154 19.000 0.018 0.000 0.826 224 A HN 0.367 nan 8.150 nan 0.000 0.442 225 V N 0.099 120.009 119.914 -0.007 0.000 2.392 225 V HA -0.238 3.881 4.120 -0.000 0.000 0.249 225 V C 2.444 178.523 176.094 -0.025 0.000 1.059 225 V CA 1.904 64.197 62.300 -0.011 0.000 1.051 225 V CB -0.672 31.146 31.823 -0.008 0.000 0.658 225 V HN 0.545 nan 8.190 nan 0.000 0.455 226 L N 0.400 121.603 121.223 -0.034 0.000 2.341 226 L HA -0.048 4.291 4.340 -0.000 0.000 0.214 226 L C 2.530 179.356 176.870 -0.075 0.000 1.115 226 L CA 1.218 56.025 54.840 -0.055 0.000 0.820 226 L CB -0.312 41.710 42.059 -0.061 0.000 0.944 226 L HN 0.537 nan 8.230 nan 0.000 0.452 227 S N -1.083 114.578 115.700 -0.065 0.000 2.446 227 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 227 S C 1.693 176.261 174.600 -0.055 0.000 1.016 227 S CA 0.235 58.390 58.200 -0.075 0.000 0.943 227 S CB -0.198 62.966 63.200 -0.060 0.000 0.786 227 S HN 0.290 nan 8.310 nan 0.000 0.508 228 K N 1.205 121.582 120.400 -0.037 0.000 2.633 228 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 228 K C 0.273 176.854 176.600 -0.032 0.000 1.033 228 K CA 0.806 57.076 56.287 -0.027 0.000 0.980 228 K CB -0.123 32.366 32.500 -0.018 0.000 0.800 228 K HN 0.651 nan 8.250 nan 0.000 0.493 229 E N -0.966 119.207 120.200 -0.045 0.000 2.810 229 E HA 0.118 4.468 4.350 -0.000 0.000 0.214 229 E C 0.390 176.955 176.600 -0.059 0.000 0.980 229 E CA 0.001 56.374 56.400 -0.044 0.000 1.159 229 E CB 1.288 30.962 29.700 -0.043 0.000 1.047 229 E HN 0.285 nan 8.360 nan 0.000 0.484 230 G N 1.076 109.830 108.800 -0.077 0.000 2.148 230 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 230 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 230 G C 0.262 175.023 174.900 -0.232 0.000 0.981 230 G CA 0.246 45.286 45.100 -0.099 0.000 0.670 230 G HN 0.182 nan 8.290 nan 0.000 0.528 231 V N 1.510 121.268 119.914 -0.260 0.000 2.348 231 V HA 0.423 4.542 4.120 -0.000 0.000 0.270 231 V C 0.028 175.862 176.094 -0.435 0.000 1.037 231 V CA -0.920 61.121 62.300 -0.431 0.000 0.872 231 V CB 1.548 33.245 31.823 -0.211 0.000 1.002 231 V HN 0.269 nan 8.190 nan 0.000 0.464 232 E N 3.208 122.986 120.200 -0.704 0.000 2.089 232 E HA 0.249 4.599 4.350 -0.000 0.000 0.284 232 E C -0.616 175.912 176.600 -0.119 0.000 1.023 232 E CA -0.180 56.045 56.400 -0.291 0.000 0.819 232 E CB 1.401 30.997 29.700 -0.172 0.000 1.076 232 E HN 0.652 nan 8.360 nan 0.000 0.396 233 C N 2.798 122.054 119.300 -0.074 0.000 2.415 233 C HA 0.207 4.667 4.460 -0.000 0.000 0.369 233 C C 0.981 175.967 174.990 -0.008 0.000 1.279 233 C CA -0.630 58.372 59.018 -0.027 0.000 1.886 233 C CB -0.287 27.433 27.740 -0.033 0.000 2.468 233 C HN 0.663 nan 8.230 nan 0.000 0.553 234 E N 2.168 122.373 120.200 0.009 0.000 2.046 234 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 234 E C -0.914 175.683 176.600 -0.007 0.000 0.989 234 E CA -0.209 56.195 56.400 0.007 0.000 0.798 234 E CB 0.618 30.330 29.700 0.020 0.000 1.086 234 E HN 0.574 nan 8.360 nan 0.000 0.399 235 V N 6.800 126.701 119.914 -0.022 0.000 2.406 235 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 235 V C 0.256 176.320 176.094 -0.049 0.000 1.043 235 V CA -0.316 61.954 62.300 -0.049 0.000 0.915 235 V CB 0.792 32.567 31.823 -0.080 0.000 0.988 235 V HN 0.648 nan 8.190 nan 0.000 0.466 236 I N 4.576 125.116 120.570 -0.050 0.000 2.378 236 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 236 I C 0.051 176.135 176.117 -0.054 0.000 0.992 236 I CA -0.310 60.968 61.300 -0.037 0.000 1.154 236 I CB 1.571 39.562 38.000 -0.016 0.000 1.315 236 I HN 0.630 nan 8.210 nan 0.000 0.448 237 N N 5.974 124.648 118.700 -0.044 0.000 2.457 237 N HA 0.305 5.045 4.740 -0.000 0.000 0.250 237 N C 0.861 176.378 175.510 0.011 0.000 0.982 237 N CA -0.474 52.551 53.050 -0.041 0.000 0.941 237 N CB 1.007 39.484 38.487 -0.016 0.000 1.120 237 N HN 0.641 nan 8.380 nan 0.000 0.505 238 M N 2.277 121.894 119.600 0.028 0.000 2.099 238 M HA -0.116 4.363 4.480 -0.000 0.000 0.262 238 M C 1.287 177.604 176.300 0.029 0.000 1.067 238 M CA 1.429 56.746 55.300 0.029 0.000 1.124 238 M CB -0.159 32.461 32.600 0.034 0.000 1.353 238 M HN 0.686 nan 8.290 nan 0.000 0.410 239 R N -1.979 118.553 120.500 0.054 0.000 2.299 239 R HA -0.173 4.167 4.340 -0.000 0.000 0.153 239 R C -0.004 176.306 176.300 0.015 0.000 0.885 239 R CA 1.911 58.040 56.100 0.048 0.000 1.883 239 R CB -1.847 28.474 30.300 0.036 0.000 0.864 239 R HN 0.310 nan 8.270 nan 0.000 0.666 240 T N 0.447 114.999 114.554 -0.005 0.000 2.792 240 T HA 0.448 4.797 4.350 -0.000 0.000 0.280 240 T C 0.832 175.504 174.700 -0.046 0.000 0.990 240 T CA -0.691 61.397 62.100 -0.021 0.000 0.960 240 T CB 1.796 70.656 68.868 -0.013 0.000 0.939 240 T HN 0.077 nan 8.240 nan 0.000 0.439 241 I N 1.526 122.056 120.570 -0.066 0.000 2.731 241 I HA 0.244 4.414 4.170 -0.000 0.000 0.260 241 I C 1.109 177.207 176.117 -0.031 0.000 1.138 241 I CA 0.845 62.090 61.300 -0.090 0.000 1.461 241 I CB -0.164 37.760 38.000 -0.127 0.000 1.128 241 I HN 0.451 nan 8.210 nan 0.000 0.438 242 R N 2.413 122.906 120.500 -0.011 0.000 2.510 242 R HA 0.328 4.667 4.340 -0.000 0.000 0.287 242 R C -2.944 173.358 176.300 0.004 0.000 1.084 242 R CA -1.317 54.786 56.100 0.005 0.000 0.934 242 R CB 2.669 32.983 30.300 0.024 0.000 1.201 242 R HN -0.181 nan 8.270 nan 0.000 0.431 243 P HA 0.205 nan 4.420 nan 0.000 0.291 243 P C -0.319 176.980 177.300 -0.002 0.000 1.340 243 P CA -0.552 62.549 63.100 0.001 0.000 0.799 243 P CB 0.914 32.616 31.700 0.003 0.000 0.917 244 M N 0.816 120.414 119.600 -0.003 0.000 2.245 244 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 244 M C 0.372 176.670 176.300 -0.003 0.000 1.170 244 M CA 0.184 55.480 55.300 -0.006 0.000 1.135 244 M CB 0.018 32.613 32.600 -0.008 0.000 1.574 244 M HN 0.053 nan 8.290 nan 0.000 0.452 245 D N 3.535 123.933 120.400 -0.003 0.000 2.489 245 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 245 D C 0.483 176.782 176.300 -0.002 0.000 1.212 245 D CA 0.026 54.024 54.000 -0.002 0.000 1.058 245 D CB 0.413 41.212 40.800 -0.002 0.000 1.098 245 D HN 0.717 nan 8.370 nan 0.000 0.509 246 M N 2.246 121.846 119.600 -0.000 0.000 2.319 246 M HA -0.033 4.446 4.480 -0.000 0.000 0.265 246 M C 1.531 177.828 176.300 -0.004 0.000 1.068 246 M CA 1.163 56.464 55.300 0.001 0.000 1.118 246 M CB -0.079 32.524 32.600 0.005 0.000 1.395 246 M HN 0.295 nan 8.290 nan 0.000 0.435 247 E N -1.215 118.980 120.200 -0.008 0.000 2.031 247 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 247 E C 1.734 178.321 176.600 -0.023 0.000 0.994 247 E CA 1.913 58.303 56.400 -0.017 0.000 0.800 247 E CB -0.292 29.399 29.700 -0.014 0.000 0.752 247 E HN 0.447 nan 8.360 nan 0.000 0.447 248 T N 1.514 116.058 114.554 -0.016 0.000 2.849 248 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 248 T C 1.926 176.615 174.700 -0.018 0.000 1.066 248 T CA 0.792 62.883 62.100 -0.016 0.000 1.130 248 T CB -0.116 68.747 68.868 -0.008 0.000 0.864 248 T HN 0.118 nan 8.240 nan 0.000 0.481 249 I N 0.747 121.309 120.570 -0.013 0.000 2.162 249 I HA -0.120 4.049 4.170 -0.000 0.000 0.238 249 I C 2.623 178.727 176.117 -0.022 0.000 1.076 249 I CA 1.234 62.529 61.300 -0.009 0.000 1.353 249 I CB -0.400 37.602 38.000 0.003 0.000 1.063 249 I HN 0.288 nan 8.210 nan 0.000 0.408 250 E N 1.331 121.513 120.200 -0.030 0.000 2.048 250 E HA -0.332 4.018 4.350 -0.000 0.000 0.202 250 E C 2.288 178.818 176.600 -0.116 0.000 1.021 250 E CA 1.658 58.022 56.400 -0.061 0.000 0.825 250 E CB -0.427 29.240 29.700 -0.056 0.000 0.756 250 E HN 0.530 nan 8.360 nan 0.000 0.454 251 A N 1.239 123.995 122.820 -0.106 0.000 1.909 251 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 251 A C 2.338 179.868 177.584 -0.091 0.000 1.223 251 A CA 2.632 54.602 52.037 -0.112 0.000 0.658 251 A CB -1.111 17.848 19.000 -0.069 0.000 0.831 251 A HN 0.291 nan 8.150 nan 0.000 0.462 252 S N -1.129 114.541 115.700 -0.050 0.000 2.348 252 S HA -0.134 4.335 4.470 -0.000 0.000 0.221 252 S C 1.916 176.505 174.600 -0.018 0.000 1.033 252 S CA 1.709 59.895 58.200 -0.023 0.000 1.010 252 S CB -0.667 62.530 63.200 -0.005 0.000 0.891 252 S HN 0.370 nan 8.310 nan 0.000 0.442 253 V N 2.614 122.516 119.914 -0.020 0.000 2.324 253 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 253 V C 2.458 178.543 176.094 -0.014 0.000 1.060 253 V CA 2.222 64.524 62.300 0.003 0.000 1.042 253 V CB -0.717 31.110 31.823 0.008 0.000 0.650 253 V HN 0.571 nan 8.190 nan 0.000 0.450 254 M N -0.740 118.766 119.600 -0.157 0.000 2.435 254 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 254 M C 2.121 178.400 176.300 -0.036 0.000 1.065 254 M CA 1.575 56.678 55.300 -0.329 0.000 1.076 254 M CB -0.320 31.860 32.600 -0.699 0.000 1.403 254 M HN 0.313 nan 8.290 nan 0.000 0.454 255 K N -0.198 120.201 120.400 -0.001 0.000 2.399 255 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 255 K C 1.536 178.174 176.600 0.064 0.000 1.103 255 K CA 1.254 57.563 56.287 0.037 0.000 0.986 255 K CB 0.438 32.945 32.500 0.011 0.000 0.952 255 K HN 0.309 nan 8.250 nan 0.000 0.541 256 T N -2.389 112.213 114.554 0.080 0.000 3.023 256 T HA 0.108 4.457 4.350 -0.000 0.000 0.249 256 T C 0.411 175.241 174.700 0.218 0.000 1.050 256 T CA 0.652 62.827 62.100 0.125 0.000 1.088 256 T CB -0.208 68.735 68.868 0.125 0.000 0.946 256 T HN 0.361 nan 8.240 nan 0.000 0.480 257 N N 0.211 118.993 118.700 0.137 0.000 2.863 257 N HA -0.169 4.571 4.740 -0.000 0.000 0.245 257 N C -0.882 174.487 175.510 -0.234 0.000 1.001 257 N CA 1.291 54.339 53.050 -0.004 0.000 0.901 257 N CB -1.676 36.777 38.487 -0.057 0.000 1.124 257 N HN 0.667 nan 8.380 nan 0.000 0.582 258 H N -0.915 118.169 119.070 0.024 0.000 2.961 258 H HA 0.778 5.333 4.556 -0.000 0.000 0.371 258 H C -1.133 174.210 175.328 0.025 0.000 1.190 258 H CA -0.788 55.272 56.048 0.020 0.000 1.138 258 H CB 1.597 31.370 29.762 0.018 0.000 1.816 258 H HN 0.098 nan 8.280 nan 0.000 0.551 259 L N 1.663 122.973 121.223 0.145 0.000 2.455 259 L HA 0.746 5.086 4.340 -0.000 0.000 0.264 259 L C -1.743 175.172 176.870 0.075 0.000 0.968 259 L CA -0.567 54.327 54.840 0.089 0.000 0.827 259 L CB 2.054 44.153 42.059 0.066 0.000 1.317 259 L HN 0.531 nan 8.230 nan 0.000 0.407 260 V N 2.776 122.723 119.914 0.055 0.000 2.638 260 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 260 V C -0.370 175.744 176.094 0.033 0.000 1.052 260 V CA -0.110 62.217 62.300 0.045 0.000 0.885 260 V CB 2.398 34.245 31.823 0.040 0.000 0.999 260 V HN 0.915 nan 8.190 nan 0.000 0.424 261 T N 2.055 116.629 114.554 0.033 0.000 2.855 261 T HA 0.843 5.193 4.350 -0.000 0.000 0.281 261 T C -0.991 173.723 174.700 0.022 0.000 1.007 261 T CA -0.697 61.420 62.100 0.029 0.000 1.009 261 T CB 1.758 70.649 68.868 0.037 0.000 0.983 261 T HN 0.372 nan 8.240 nan 0.000 0.455 262 V N 3.577 123.497 119.914 0.010 0.000 2.569 262 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 262 V C -0.756 175.318 176.094 -0.033 0.000 1.044 262 V CA -0.789 61.506 62.300 -0.009 0.000 0.874 262 V CB 1.373 33.182 31.823 -0.024 0.000 1.002 262 V HN 1.144 nan 8.190 nan 0.000 0.424 263 E N 2.565 122.744 120.200 -0.034 0.000 2.366 263 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 263 E C 0.538 177.083 176.600 -0.092 0.000 0.923 263 E CA -0.524 55.828 56.400 -0.080 0.000 0.761 263 E CB 1.932 31.674 29.700 0.071 0.000 1.231 263 E HN 0.470 nan 8.360 nan 0.000 0.443 264 G N 1.703 110.404 108.800 -0.165 0.000 2.683 264 G HA2 0.171 4.131 3.960 -0.000 0.000 0.213 264 G HA3 0.171 4.131 3.960 -0.000 0.000 0.213 264 G C 0.745 175.559 174.900 -0.142 0.000 1.142 264 G CA 0.180 45.202 45.100 -0.132 0.000 0.793 264 G HN 0.603 nan 8.290 nan 0.000 0.534 265 G N -0.824 107.897 108.800 -0.131 0.000 2.661 265 G HA2 0.229 4.189 3.960 -0.000 0.000 0.272 265 G HA3 0.229 4.189 3.960 -0.000 0.000 0.272 265 G C -0.089 174.737 174.900 -0.123 0.000 1.296 265 G CA -0.627 44.346 45.100 -0.211 0.000 0.998 265 G HN 0.077 nan 8.290 nan 0.000 0.553 266 W N 0.014 121.249 121.300 -0.108 0.000 2.161 266 W HA 0.279 4.938 4.660 -0.000 0.000 0.344 266 W C -1.098 175.394 176.519 -0.045 0.000 1.262 266 W CA -1.893 55.404 57.345 -0.080 0.000 1.270 266 W CB 0.731 30.134 29.460 -0.095 0.000 1.126 266 W HN 0.333 nan 8.180 nan 0.000 0.598 267 P HA -0.124 nan 4.420 nan 0.000 0.213 267 P C -0.168 177.146 177.300 0.023 0.000 1.169 267 P CA 1.441 64.586 63.100 0.075 0.000 0.885 267 P CB 0.205 31.924 31.700 0.032 0.000 0.779 268 Q N -0.269 119.520 119.800 -0.018 0.000 2.271 268 Q HA 0.140 4.480 4.340 -0.000 0.000 0.273 268 Q C -0.416 175.545 176.000 -0.065 0.000 1.051 268 Q CA -0.001 55.669 55.803 -0.222 0.000 0.901 268 Q CB -0.320 28.265 28.738 -0.255 0.000 1.174 268 Q HN 0.142 nan 8.270 nan 0.000 0.385 269 F N -0.672 119.298 119.950 0.033 0.000 2.884 269 F HA -0.244 4.283 4.527 -0.001 0.000 0.294 269 F C 0.928 176.760 175.800 0.052 0.000 0.723 269 F CA 0.691 58.709 58.000 0.031 0.000 1.294 269 F CB -1.983 37.031 39.000 0.023 0.000 1.551 269 F HN 0.668 nan 8.300 nan 0.000 0.363 270 G N 0.080 108.970 108.800 0.151 0.000 2.510 270 G HA2 0.437 4.397 3.960 -0.000 0.000 0.280 270 G HA3 0.437 4.397 3.960 -0.000 0.000 0.280 270 G C 0.903 175.858 174.900 0.092 0.000 1.386 270 G CA -0.001 45.172 45.100 0.121 0.000 1.047 270 G HN 0.065 nan 8.290 nan 0.000 0.527 271 V N 0.849 120.809 119.914 0.076 0.000 2.379 271 V HA -0.032 4.087 4.120 -0.000 0.000 0.245 271 V C 3.122 179.248 176.094 0.053 0.000 1.044 271 V CA 2.191 64.525 62.300 0.057 0.000 1.036 271 V CB -1.147 30.706 31.823 0.050 0.000 0.664 271 V HN 0.798 nan 8.190 nan 0.000 0.453 272 G N 0.087 108.920 108.800 0.055 0.000 2.469 272 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 272 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 272 G C 1.782 176.700 174.900 0.030 0.000 1.150 272 G CA 1.224 46.349 45.100 0.042 0.000 0.763 272 G HN 0.613 nan 8.290 nan 0.000 0.561 273 A N 0.662 123.495 122.820 0.021 0.000 1.917 273 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 273 A C 2.210 179.811 177.584 0.028 0.000 1.182 273 A CA 2.364 54.406 52.037 0.008 0.000 0.633 273 A CB -0.415 18.576 19.000 -0.016 0.000 0.819 273 A HN 0.405 nan 8.150 nan 0.000 0.448 274 E N 0.188 120.414 120.200 0.045 0.000 2.047 274 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 274 E C 1.728 178.349 176.600 0.035 0.000 0.987 274 E CA 1.304 57.732 56.400 0.047 0.000 0.799 274 E CB -0.409 29.326 29.700 0.058 0.000 0.752 274 E HN 0.635 nan 8.360 nan 0.000 0.449 275 I N -0.141 120.450 120.570 0.034 0.000 2.208 275 I HA -0.366 3.803 4.170 -0.000 0.000 0.245 275 I C 2.382 178.522 176.117 0.037 0.000 1.097 275 I CA 0.951 62.270 61.300 0.033 0.000 1.363 275 I CB -0.368 37.652 38.000 0.033 0.000 1.051 275 I HN 0.234 nan 8.210 nan 0.000 0.413 276 C N 0.750 120.072 119.300 0.037 0.000 2.413 276 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 276 C C 3.221 178.231 174.990 0.034 0.000 1.248 276 C CA 1.002 60.045 59.018 0.041 0.000 1.742 276 C CB -1.297 26.462 27.740 0.032 0.000 2.017 276 C HN 0.619 nan 8.230 nan 0.000 0.481 277 A N 0.327 123.159 122.820 0.019 0.000 1.858 277 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 277 A C 2.270 179.854 177.584 -0.001 0.000 1.190 277 A CA 1.448 53.486 52.037 0.001 0.000 0.617 277 A CB -0.496 18.510 19.000 0.010 0.000 0.827 277 A HN 0.505 nan 8.150 nan 0.000 0.443 278 R N -0.440 120.070 120.500 0.016 0.000 2.096 278 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 278 R C 2.001 178.319 176.300 0.030 0.000 1.127 278 R CA 0.963 57.074 56.100 0.018 0.000 0.968 278 R CB -0.817 29.496 30.300 0.022 0.000 0.861 278 R HN 0.519 nan 8.270 nan 0.000 0.440 279 I N 0.745 121.346 120.570 0.051 0.000 2.113 279 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 279 I C 2.471 178.674 176.117 0.143 0.000 1.070 279 I CA 1.208 62.567 61.300 0.099 0.000 1.332 279 I CB -0.796 37.273 38.000 0.115 0.000 1.044 279 I HN 0.167 nan 8.210 nan 0.000 0.402 280 M N 0.522 120.174 119.600 0.086 0.000 2.106 280 M HA -0.252 4.227 4.480 -0.000 0.000 0.259 280 M C 1.872 177.998 176.300 -0.289 0.000 1.068 280 M CA 1.874 57.077 55.300 -0.162 0.000 1.100 280 M CB -0.160 32.286 32.600 -0.256 0.000 1.351 280 M HN 0.183 nan 8.290 nan 0.000 0.404 281 E N -0.224 119.901 120.200 -0.124 0.000 2.435 281 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 281 E C 0.958 177.542 176.600 -0.027 0.000 1.029 281 E CA 0.203 56.545 56.400 -0.098 0.000 0.865 281 E CB 0.091 29.758 29.700 -0.056 0.000 0.833 281 E HN 0.620 nan 8.360 nan 0.000 0.510 282 G N 1.523 110.339 108.800 0.026 0.000 2.557 282 G HA2 0.162 4.122 3.960 -0.000 0.000 0.302 282 G HA3 0.162 4.122 3.960 -0.000 0.000 0.302 282 G C -1.808 173.157 174.900 0.110 0.000 1.311 282 G CA -0.880 44.254 45.100 0.057 0.000 1.030 282 G HN -0.124 nan 8.290 nan 0.000 0.509 283 P HA 0.079 nan 4.420 nan 0.000 0.235 283 P C 1.332 178.745 177.300 0.188 0.000 1.177 283 P CA 0.977 64.155 63.100 0.130 0.000 0.785 283 P CB 0.470 32.212 31.700 0.071 0.000 0.885 284 A N -0.778 122.120 122.820 0.130 0.000 2.167 284 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 284 A C 1.817 179.580 177.584 0.298 0.000 1.151 284 A CA 0.088 52.203 52.037 0.130 0.000 0.735 284 A CB -1.547 17.455 19.000 0.003 0.000 0.802 284 A HN 0.051 nan 8.150 nan 0.000 0.467 285 F N 2.179 122.207 119.950 0.131 0.000 2.063 285 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 285 F C 1.922 177.775 175.800 0.089 0.000 1.109 285 F CA 2.285 60.338 58.000 0.087 0.000 1.212 285 F CB -0.379 38.652 39.000 0.050 0.000 0.973 285 F HN 0.316 nan 8.300 nan 0.000 0.480 286 N N -0.417 118.282 118.700 -0.002 0.000 2.520 286 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 286 N C 1.704 177.071 175.510 -0.239 0.000 1.068 286 N CA 0.987 53.905 53.050 -0.220 0.000 0.911 286 N CB -0.494 37.912 38.487 -0.136 0.000 0.961 286 N HN 0.341 nan 8.380 nan 0.000 0.446 287 F N 0.734 120.598 119.950 -0.143 0.000 2.661 287 F HA 0.061 4.587 4.527 -0.001 0.000 0.298 287 F C 0.814 176.508 175.800 -0.177 0.000 1.137 287 F CA -0.236 57.693 58.000 -0.120 0.000 1.454 287 F CB 0.141 39.104 39.000 -0.061 0.000 1.103 287 F HN -0.056 nan 8.300 nan 0.000 0.577 288 L N 1.025 122.181 121.223 -0.112 0.000 2.410 288 L HA 0.024 4.364 4.340 -0.000 0.000 0.273 288 L C 0.703 177.386 176.870 -0.311 0.000 1.152 288 L CA 0.364 55.072 54.840 -0.220 0.000 0.855 288 L CB 0.212 42.119 42.059 -0.254 0.000 1.129 288 L HN 0.015 nan 8.230 nan 0.000 0.463 289 D N 2.935 123.075 120.400 -0.434 0.000 2.395 289 D HA 0.383 5.022 4.640 -0.000 0.000 0.213 289 D C -0.155 175.957 176.300 -0.314 0.000 1.110 289 D CA 0.339 54.115 54.000 -0.372 0.000 0.835 289 D CB 0.850 41.439 40.800 -0.352 0.000 0.965 289 D HN 0.518 nan 8.370 nan 0.000 0.505 290 A N 1.358 123.992 122.820 -0.309 0.000 2.577 290 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 290 A C -2.668 174.873 177.584 -0.071 0.000 1.060 290 A CA -1.109 50.856 52.037 -0.119 0.000 0.697 290 A CB 1.307 20.320 19.000 0.022 0.000 1.281 290 A HN -0.204 nan 8.150 nan 0.000 0.402 291 P HA 0.237 nan 4.420 nan 0.000 0.266 291 P C 0.165 177.489 177.300 0.039 0.000 1.180 291 P CA 0.534 63.648 63.100 0.023 0.000 0.765 291 P CB 0.447 32.168 31.700 0.036 0.000 0.806 292 A N 2.602 125.457 122.820 0.058 0.000 2.401 292 A HA 0.499 4.818 4.320 -0.000 0.000 0.259 292 A C 0.326 177.944 177.584 0.056 0.000 1.103 292 A CA -0.352 51.722 52.037 0.062 0.000 0.789 292 A CB 0.114 19.157 19.000 0.071 0.000 1.035 292 A HN 0.452 nan 8.150 nan 0.000 0.491 293 V N 0.390 120.338 119.914 0.056 0.000 2.823 293 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 293 V C -0.354 175.767 176.094 0.045 0.000 1.072 293 V CA -1.136 61.195 62.300 0.051 0.000 0.937 293 V CB 1.716 33.575 31.823 0.059 0.000 1.013 293 V HN 0.885 nan 8.190 nan 0.000 0.430 294 R N 1.849 122.372 120.500 0.037 0.000 2.445 294 R HA 0.784 5.124 4.340 -0.000 0.000 0.308 294 R C -1.388 174.931 176.300 0.032 0.000 0.961 294 R CA -0.669 55.450 56.100 0.032 0.000 0.862 294 R CB 2.250 32.563 30.300 0.022 0.000 1.144 294 R HN 0.688 nan 8.270 nan 0.000 0.447 295 V N 3.156 123.088 119.914 0.030 0.000 2.384 295 V HA 0.412 4.531 4.120 -0.000 0.000 0.287 295 V C 0.379 176.484 176.094 0.018 0.000 1.020 295 V CA -0.466 61.850 62.300 0.026 0.000 0.850 295 V CB 1.359 33.200 31.823 0.029 0.000 0.987 295 V HN 1.008 nan 8.190 nan 0.000 0.436 296 T N 1.592 116.156 114.554 0.018 0.000 2.693 296 T HA 0.761 5.111 4.350 -0.000 0.000 0.278 296 T C 0.336 175.048 174.700 0.020 0.000 0.994 296 T CA -0.246 61.866 62.100 0.019 0.000 1.033 296 T CB 1.479 70.370 68.868 0.038 0.000 1.342 296 T HN 0.823 nan 8.240 nan 0.000 0.538 297 G N -0.329 108.487 108.800 0.027 0.000 2.634 297 G HA2 0.538 4.498 3.960 -0.000 0.000 0.255 297 G HA3 0.538 4.498 3.960 -0.000 0.000 0.255 297 G C 0.207 175.161 174.900 0.090 0.000 1.205 297 G CA -0.389 44.735 45.100 0.040 0.000 0.884 297 G HN 1.082 nan 8.290 nan 0.000 0.549 298 A N -0.240 122.633 122.820 0.088 0.000 2.332 298 A HA 0.414 4.734 4.320 -0.000 0.000 0.258 298 A C 0.362 178.029 177.584 0.138 0.000 1.087 298 A CA -0.252 51.832 52.037 0.078 0.000 0.802 298 A CB 0.575 19.603 19.000 0.046 0.000 1.042 298 A HN 0.542 nan 8.150 nan 0.000 0.489 299 D N 0.558 120.989 120.400 0.052 0.000 3.057 299 D HA 0.366 5.005 4.640 -0.000 0.000 0.246 299 D C -0.279 175.947 176.300 -0.123 0.000 1.238 299 D CA 0.263 54.241 54.000 -0.037 0.000 0.949 299 D CB -0.496 40.264 40.800 -0.068 0.000 1.086 299 D HN 0.461 nan 8.370 nan 0.000 0.487 300 V N -1.764 118.130 119.914 -0.033 0.000 3.130 300 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 300 V C -2.671 173.475 176.094 0.086 0.000 1.158 300 V CA -2.274 60.004 62.300 -0.036 0.000 1.029 300 V CB 1.587 33.425 31.823 0.025 0.000 1.057 300 V HN -0.110 nan 8.190 nan 0.000 0.436 301 P HA 0.299 nan 4.420 nan 0.000 0.271 301 P C -0.394 177.023 177.300 0.195 0.000 1.218 301 P CA -0.340 62.885 63.100 0.207 0.000 0.780 301 P CB 0.349 32.120 31.700 0.117 0.000 0.901 302 M N 5.374 125.100 119.600 0.211 0.000 2.390 302 M HA 0.118 4.598 4.480 -0.000 0.000 0.353 302 M C -2.137 174.240 176.300 0.127 0.000 1.623 302 M CA -1.417 53.968 55.300 0.141 0.000 1.065 302 M CB -0.508 32.155 32.600 0.104 0.000 2.025 302 M HN 0.209 nan 8.290 nan 0.000 0.461 303 P HA 0.026 nan 4.420 nan 0.000 0.274 303 P C -0.605 176.788 177.300 0.155 0.000 1.256 303 P CA -0.010 63.160 63.100 0.117 0.000 0.795 303 P CB 0.465 32.211 31.700 0.077 0.000 1.038 304 Y N 0.926 121.245 120.300 0.032 0.000 2.396 304 Y HA 0.360 4.910 4.550 -0.001 0.000 0.292 304 Y C 1.110 177.023 175.900 0.022 0.000 1.128 304 Y CA 0.385 58.502 58.100 0.028 0.000 1.194 304 Y CB -0.643 37.832 38.460 0.026 0.000 1.124 304 Y HN 0.425 nan 8.280 nan 0.000 0.543 305 A N 2.635 125.396 122.820 -0.097 0.000 2.565 305 A HA 0.004 4.324 4.320 -0.000 0.000 0.237 305 A C 1.639 179.104 177.584 -0.199 0.000 1.053 305 A CA 0.083 52.007 52.037 -0.189 0.000 0.755 305 A CB 0.093 19.072 19.000 -0.035 0.000 0.980 305 A HN 0.436 nan 8.150 nan 0.000 0.506 306 K N 1.896 122.161 120.400 -0.224 0.000 2.020 306 K HA -0.200 4.119 4.320 -0.000 0.000 0.212 306 K C 1.714 178.262 176.600 -0.087 0.000 1.050 306 K CA 2.306 58.502 56.287 -0.152 0.000 0.929 306 K CB -0.379 32.047 32.500 -0.123 0.000 0.714 306 K HN 0.837 nan 8.250 nan 0.000 0.443 307 I N 0.752 121.282 120.570 -0.067 0.000 2.394 307 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 307 I C 1.972 178.068 176.117 -0.036 0.000 1.136 307 I CA 0.855 62.129 61.300 -0.045 0.000 1.425 307 I CB 0.125 38.105 38.000 -0.035 0.000 1.079 307 I HN 0.105 nan 8.210 nan 0.000 0.425 308 L N 0.280 121.483 121.223 -0.033 0.000 2.095 308 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 308 L C 2.534 179.399 176.870 -0.010 0.000 1.080 308 L CA 1.463 56.294 54.840 -0.014 0.000 0.759 308 L CB -0.764 41.296 42.059 0.002 0.000 0.914 308 L HN 0.343 nan 8.230 nan 0.000 0.439 309 E N 0.619 120.806 120.200 -0.022 0.000 2.077 309 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 309 E C 1.535 178.126 176.600 -0.016 0.000 0.989 309 E CA 1.574 57.966 56.400 -0.013 0.000 0.800 309 E CB 0.093 29.775 29.700 -0.029 0.000 0.746 309 E HN 0.372 nan 8.360 nan 0.000 0.452 310 D N 0.766 121.149 120.400 -0.029 0.000 2.158 310 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 310 D C 0.986 177.270 176.300 -0.026 0.000 0.995 310 D CA 0.918 54.901 54.000 -0.029 0.000 0.846 310 D CB -0.297 40.481 40.800 -0.036 0.000 0.941 310 D HN 0.229 nan 8.370 nan 0.000 0.456 311 N N -0.124 118.562 118.700 -0.023 0.000 2.322 311 N HA 0.070 4.810 4.740 -0.000 0.000 0.216 311 N C 0.239 175.744 175.510 -0.008 0.000 1.144 311 N CA 0.077 53.113 53.050 -0.023 0.000 0.830 311 N CB 0.760 39.230 38.487 -0.027 0.000 1.034 311 N HN -0.058 nan 8.380 nan 0.000 0.484 312 S N 0.045 115.746 115.700 0.002 0.000 2.559 312 S HA 0.337 4.807 4.470 -0.000 0.000 0.226 312 S C 0.457 175.067 174.600 0.016 0.000 1.000 312 S CA -0.148 58.065 58.200 0.021 0.000 0.948 312 S CB 1.011 64.233 63.200 0.037 0.000 0.870 312 S HN 0.162 nan 8.310 nan 0.000 0.497 313 I N 2.186 122.758 120.570 0.004 0.000 2.785 313 I HA 0.392 4.562 4.170 -0.000 0.000 0.302 313 I C -2.664 173.456 176.117 0.005 0.000 1.069 313 I CA -2.761 58.541 61.300 0.004 0.000 1.045 313 I CB 1.964 39.972 38.000 0.014 0.000 1.236 313 I HN -0.204 nan 8.210 nan 0.000 0.429 314 P HA 0.109 nan 4.420 nan 0.000 0.267 314 P C -1.274 176.027 177.300 0.001 0.000 1.209 314 P CA -0.087 63.024 63.100 0.017 0.000 0.763 314 P CB 0.353 32.074 31.700 0.035 0.000 0.816 315 Q N 1.025 120.793 119.800 -0.053 0.000 2.193 315 Q HA 0.230 4.570 4.340 -0.000 0.000 0.246 315 Q C 1.452 177.385 176.000 -0.112 0.000 0.959 315 Q CA -0.910 54.810 55.803 -0.137 0.000 0.904 315 Q CB 0.962 29.634 28.738 -0.110 0.000 1.238 315 Q HN 0.055 nan 8.270 nan 0.000 0.469 316 V N 1.379 121.191 119.914 -0.169 0.000 2.231 316 V HA -0.365 3.754 4.120 -0.000 0.000 0.248 316 V C 2.142 178.220 176.094 -0.026 0.000 1.054 316 V CA 2.363 64.616 62.300 -0.078 0.000 1.015 316 V CB -0.611 31.165 31.823 -0.078 0.000 0.638 316 V HN 0.825 nan 8.190 nan 0.000 0.444 317 K N -0.266 120.117 120.400 -0.029 0.000 2.097 317 K HA -0.365 3.955 4.320 -0.000 0.000 0.223 317 K C 1.798 178.428 176.600 0.051 0.000 1.049 317 K CA 2.703 58.995 56.287 0.009 0.000 0.956 317 K CB -0.442 32.048 32.500 -0.015 0.000 0.746 317 K HN 0.568 nan 8.250 nan 0.000 0.461 318 D N -0.062 120.351 120.400 0.022 0.000 2.183 318 D HA -0.088 4.551 4.640 -0.000 0.000 0.203 318 D C 1.969 178.322 176.300 0.089 0.000 0.969 318 D CA 1.136 55.163 54.000 0.044 0.000 0.842 318 D CB -0.065 40.732 40.800 -0.006 0.000 0.957 318 D HN 0.385 nan 8.370 nan 0.000 0.484 319 I N 0.641 121.244 120.570 0.056 0.000 2.315 319 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 319 I C 2.401 178.552 176.117 0.057 0.000 1.117 319 I CA 0.727 62.058 61.300 0.052 0.000 1.404 319 I CB -0.319 37.699 38.000 0.031 0.000 1.071 319 I HN -0.060 nan 8.210 nan 0.000 0.419 320 I N 0.463 121.068 120.570 0.058 0.000 2.252 320 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 320 I C 2.559 178.709 176.117 0.055 0.000 1.102 320 I CA 1.440 62.764 61.300 0.040 0.000 1.385 320 I CB -0.318 37.700 38.000 0.030 0.000 1.064 320 I HN 0.063 nan 8.210 nan 0.000 0.414 321 F N 1.516 121.457 119.950 -0.016 0.000 2.102 321 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 321 F C 2.471 178.267 175.800 -0.007 0.000 1.105 321 F CA 1.685 59.678 58.000 -0.012 0.000 1.239 321 F CB -0.176 38.817 39.000 -0.011 0.000 0.991 321 F HN 0.010 nan 8.300 nan 0.000 0.474 322 A N 0.254 123.212 122.820 0.230 0.000 1.897 322 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 322 A C 2.222 179.822 177.584 0.026 0.000 1.181 322 A CA 1.607 53.728 52.037 0.141 0.000 0.620 322 A CB -1.107 17.972 19.000 0.132 0.000 0.821 322 A HN 0.466 nan 8.150 nan 0.000 0.443 323 I N -0.420 120.156 120.570 0.009 0.000 2.163 323 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 323 I C 2.495 178.569 176.117 -0.071 0.000 1.085 323 I CA 1.765 63.052 61.300 -0.022 0.000 1.347 323 I CB -0.171 37.815 38.000 -0.023 0.000 1.044 323 I HN 0.275 nan 8.210 nan 0.000 0.408 324 K N 0.221 120.548 120.400 -0.120 0.000 2.148 324 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 324 K C 2.121 178.602 176.600 -0.198 0.000 1.050 324 K CA 1.014 57.200 56.287 -0.168 0.000 0.942 324 K CB -0.020 32.355 32.500 -0.209 0.000 0.724 324 K HN 0.025 nan 8.250 nan 0.000 0.446 325 K N 0.317 120.570 120.400 -0.246 0.000 2.097 325 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 325 K C 1.766 178.331 176.600 -0.059 0.000 1.050 325 K CA 1.577 57.758 56.287 -0.177 0.000 0.938 325 K CB -0.031 32.388 32.500 -0.135 0.000 0.718 325 K HN 0.010 nan 8.250 nan 0.000 0.442 326 T N 0.502 115.043 114.554 -0.022 0.000 2.904 326 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 326 T C 1.248 175.981 174.700 0.055 0.000 1.059 326 T CA 0.840 62.969 62.100 0.049 0.000 1.137 326 T CB 0.037 68.956 68.868 0.084 0.000 0.879 326 T HN 0.116 nan 8.240 nan 0.000 0.467 327 L N 1.059 122.245 121.223 -0.061 0.000 2.611 327 L HA 0.281 4.621 4.340 -0.000 0.000 0.229 327 L C 0.939 177.770 176.870 -0.066 0.000 1.137 327 L CA -0.084 54.673 54.840 -0.138 0.000 0.901 327 L CB -0.690 41.253 42.059 -0.193 0.000 1.098 327 L HN 0.381 nan 8.230 nan 0.000 0.456 328 N N 1.320 119.993 118.700 -0.046 0.000 2.693 328 N HA -0.232 4.507 4.740 -0.000 0.000 0.250 328 N C 0.047 175.525 175.510 -0.054 0.000 1.033 328 N CA 0.210 53.233 53.050 -0.045 0.000 0.747 328 N CB -0.493 37.985 38.487 -0.014 0.000 0.964 328 N HN 0.560 nan 8.380 nan 0.000 0.540 329 I N 0.000 120.527 120.570 -0.072 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 329 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494