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 3i1n_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.091 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 K N -2.647 117.795 120.400 0.070 0.000 10.479 2 K HA -0.251 4.069 4.320 -0.000 0.000 0.489 2 K C 1.115 177.811 176.600 0.159 0.000 0.452 2 K CA 2.416 58.765 56.287 0.102 0.000 1.755 2 K CB -1.787 30.776 32.500 0.105 0.000 0.798 2 K HN 0.905 nan 8.250 nan 0.000 1.199 3 L N 1.337 122.695 121.223 0.226 0.000 2.083 3 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 3 L C 2.504 179.429 176.870 0.092 0.000 1.083 3 L CA 2.513 57.585 54.840 0.387 0.000 0.752 3 L CB -1.551 40.870 42.059 0.603 0.000 0.899 3 L HN 0.571 nan 8.230 nan 0.000 0.433 4 H N 0.469 119.150 119.070 -0.647 0.000 2.290 4 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 4 H C 1.772 176.851 175.328 -0.415 0.000 1.087 4 H CA 1.971 57.191 56.048 -1.380 0.000 1.291 4 H CB 0.099 29.063 29.762 -1.330 0.000 1.369 4 H HN 0.300 nan 8.280 nan 0.000 0.492 5 D N -0.314 120.087 120.400 0.002 0.000 2.092 5 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 5 D C 2.143 178.508 176.300 0.108 0.000 0.994 5 D CA 1.282 55.309 54.000 0.046 0.000 0.828 5 D CB -0.914 39.902 40.800 0.026 0.000 0.963 5 D HN 0.424 nan 8.370 nan 0.000 0.450 6 Y N 0.448 120.783 120.300 0.058 0.000 2.241 6 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 6 Y C 2.244 178.172 175.900 0.047 0.000 1.166 6 Y CA 1.390 59.528 58.100 0.063 0.000 1.203 6 Y CB -0.678 37.854 38.460 0.120 0.000 0.977 6 Y HN 0.084 nan 8.280 nan 0.000 0.529 7 Y N 1.262 121.517 120.300 -0.075 0.000 2.165 7 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 7 Y C 1.990 177.792 175.900 -0.163 0.000 1.155 7 Y CA 1.898 59.908 58.100 -0.149 0.000 1.164 7 Y CB -0.177 38.323 38.460 0.068 0.000 0.978 7 Y HN -0.006 nan 8.280 nan 0.000 0.513 8 K N 0.822 121.146 120.400 -0.127 0.000 1.997 8 K HA -0.109 4.210 4.320 -0.000 0.000 0.219 8 K C 0.151 176.610 176.600 -0.234 0.000 1.023 8 K CA 0.925 57.110 56.287 -0.171 0.000 1.003 8 K CB -1.432 31.066 32.500 -0.004 0.000 0.842 8 K HN 0.373 nan 8.250 nan 0.000 0.445 9 D N 3.165 123.481 120.400 -0.139 0.000 2.536 9 D HA -0.042 4.598 4.640 -0.000 0.000 0.260 9 D C -0.338 175.821 176.300 -0.236 0.000 1.270 9 D CA 0.649 54.567 54.000 -0.136 0.000 0.934 9 D CB -0.214 40.549 40.800 -0.062 0.000 1.129 9 D HN 0.261 nan 8.370 nan 0.000 0.533 10 E N 0.167 120.203 120.200 -0.274 0.000 8.070 10 E HA -0.156 4.194 4.350 -0.000 0.000 0.467 10 E C 0.183 176.431 176.600 -0.586 0.000 0.799 10 E CA 0.344 56.505 56.400 -0.399 0.000 1.432 10 E CB -0.319 29.106 29.700 -0.458 0.000 0.984 10 E HN 0.366 nan 8.360 nan 0.000 0.262 11 V N -0.407 119.211 119.914 -0.493 0.000 0.584 11 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 11 V C 1.581 177.466 176.094 -0.349 0.000 1.858 11 V CA 2.227 64.246 62.300 -0.469 0.000 3.412 11 V CB -1.865 29.564 31.823 -0.656 0.000 0.701 11 V HN 0.854 nan 8.190 nan 0.000 0.725 12 V N 1.444 121.048 119.914 -0.517 0.000 2.255 12 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 12 V C 2.445 178.441 176.094 -0.163 0.000 1.051 12 V CA 3.882 65.982 62.300 -0.334 0.000 1.018 12 V CB -0.607 30.978 31.823 -0.397 0.000 0.641 12 V HN 0.894 nan 8.190 nan 0.000 0.445 13 K N 0.945 121.231 120.400 -0.189 0.000 2.052 13 K HA -0.287 4.033 4.320 -0.000 0.000 0.215 13 K C 2.259 178.796 176.600 -0.104 0.000 1.053 13 K CA 2.654 58.866 56.287 -0.125 0.000 0.934 13 K CB -0.912 31.507 32.500 -0.136 0.000 0.717 13 K HN 0.479 nan 8.250 nan 0.000 0.450 14 K N 0.534 120.855 120.400 -0.133 0.000 2.002 14 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 14 K C 2.265 178.826 176.600 -0.066 0.000 1.048 14 K CA 1.968 58.195 56.287 -0.099 0.000 0.930 14 K CB -0.508 31.926 32.500 -0.110 0.000 0.714 14 K HN 0.344 nan 8.250 nan 0.000 0.438 15 L N 0.554 121.768 121.223 -0.015 0.000 2.083 15 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 15 L C 2.707 179.602 176.870 0.042 0.000 1.083 15 L CA 0.773 55.667 54.840 0.090 0.000 0.752 15 L CB -0.339 41.865 42.059 0.242 0.000 0.899 15 L HN 0.191 nan 8.230 nan 0.000 0.433 16 M N -0.293 119.330 119.600 0.039 0.000 2.143 16 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 16 M C 2.505 178.761 176.300 -0.074 0.000 1.071 16 M CA 2.520 57.840 55.300 0.034 0.000 1.088 16 M CB -1.200 31.426 32.600 0.044 0.000 1.360 16 M HN 0.509 nan 8.290 nan 0.000 0.404 17 T N -3.006 111.490 114.554 -0.096 0.000 3.009 17 T HA -0.017 4.333 4.350 -0.000 0.000 0.258 17 T C 1.631 176.199 174.700 -0.220 0.000 1.063 17 T CA 0.740 62.763 62.100 -0.128 0.000 1.139 17 T CB -0.186 68.620 68.868 -0.104 0.000 0.890 17 T HN 0.375 nan 8.240 nan 0.000 0.471 18 E N 0.097 120.118 120.200 -0.299 0.000 2.171 18 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 18 E C 0.655 176.728 176.600 -0.878 0.000 0.997 18 E CA 1.236 57.276 56.400 -0.599 0.000 0.810 18 E CB -0.134 29.126 29.700 -0.733 0.000 0.738 18 E HN 0.718 nan 8.360 nan 0.000 0.467 19 F N 0.023 119.750 119.950 -0.371 0.000 2.781 19 F HA 0.089 4.616 4.527 -0.000 0.000 0.322 19 F C -0.073 175.459 175.800 -0.446 0.000 1.108 19 F CA -0.451 57.260 58.000 -0.482 0.000 1.179 19 F CB 0.249 38.738 39.000 -0.852 0.000 1.072 19 F HN -0.141 nan 8.300 nan 0.000 0.545 20 N N 0.355 118.934 118.700 -0.203 0.000 2.726 20 N HA -0.328 4.412 4.740 -0.000 0.000 0.287 20 N C -0.840 174.661 175.510 -0.014 0.000 1.052 20 N CA 0.543 53.536 53.050 -0.095 0.000 0.805 20 N CB -2.193 36.265 38.487 -0.048 0.000 0.944 20 N HN 0.241 nan 8.380 nan 0.000 0.574 21 Y N 0.639 120.990 120.300 0.085 0.000 2.385 21 Y HA 0.134 4.684 4.550 -0.000 0.000 0.346 21 Y C 2.019 177.938 175.900 0.032 0.000 1.270 21 Y CA -0.542 57.592 58.100 0.055 0.000 1.472 21 Y CB 0.242 38.732 38.460 0.049 0.000 1.354 21 Y HN 0.392 nan 8.280 nan 0.000 0.611 22 N N -0.617 118.208 118.700 0.208 0.000 2.258 22 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 22 N C -0.125 175.437 175.510 0.087 0.000 1.029 22 N CA 0.588 53.702 53.050 0.108 0.000 0.857 22 N CB 0.051 38.580 38.487 0.070 0.000 1.008 22 N HN 0.359 nan 8.380 nan 0.000 0.433 23 S N 0.308 116.048 115.700 0.065 0.000 2.475 23 S HA 0.200 4.670 4.470 -0.000 0.000 0.298 23 S C 1.154 175.771 174.600 0.029 0.000 1.119 23 S CA -0.797 57.422 58.200 0.033 0.000 1.085 23 S CB 1.647 64.847 63.200 0.001 0.000 1.028 23 S HN 0.174 nan 8.310 nan 0.000 0.489 24 V N 5.898 125.836 119.914 0.040 0.000 2.568 24 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 24 V C 1.874 177.972 176.094 0.007 0.000 1.072 24 V CA 1.668 63.995 62.300 0.045 0.000 1.084 24 V CB -0.768 31.077 31.823 0.037 0.000 0.676 24 V HN 0.892 nan 8.190 nan 0.000 0.469 25 M N 0.049 119.643 119.600 -0.010 0.000 2.267 25 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 25 M C 2.241 178.482 176.300 -0.098 0.000 1.063 25 M CA 2.057 57.342 55.300 -0.025 0.000 1.090 25 M CB -1.292 31.296 32.600 -0.020 0.000 1.392 25 M HN 0.642 nan 8.290 nan 0.000 0.422 26 Q N -0.088 119.602 119.800 -0.184 0.000 2.472 26 Q HA 0.012 4.351 4.340 -0.000 0.000 0.208 26 Q C 0.178 175.766 176.000 -0.686 0.000 0.958 26 Q CA -0.002 55.550 55.803 -0.418 0.000 0.932 26 Q CB 0.424 28.877 28.738 -0.474 0.000 1.007 26 Q HN 0.202 nan 8.270 nan 0.000 0.508 27 V N 2.708 122.420 119.914 -0.337 0.000 2.555 27 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 27 V C -2.196 173.896 176.094 -0.003 0.000 1.044 27 V CA -1.969 60.265 62.300 -0.109 0.000 1.026 27 V CB 0.975 32.880 31.823 0.137 0.000 0.981 27 V HN 0.212 nan 8.190 nan 0.000 0.480 28 P HA 0.124 nan 4.420 nan 0.000 0.265 28 P C -1.129 176.286 177.300 0.191 0.000 1.187 28 P CA 0.380 63.522 63.100 0.070 0.000 0.766 28 P CB 0.183 31.940 31.700 0.094 0.000 0.820 29 R N 1.025 121.577 120.500 0.088 0.000 2.698 29 R HA 0.599 4.939 4.340 -0.000 0.000 0.275 29 R C -1.299 174.933 176.300 -0.114 0.000 1.001 29 R CA -1.230 54.873 56.100 0.006 0.000 0.896 29 R CB 0.917 31.216 30.300 -0.001 0.000 1.218 29 R HN 0.181 nan 8.270 nan 0.000 0.462 30 V N 3.203 122.972 119.914 -0.241 0.000 2.446 30 V HA -0.029 4.091 4.120 -0.000 0.000 0.276 30 V C 1.178 177.043 176.094 -0.381 0.000 1.030 30 V CA 0.696 62.770 62.300 -0.376 0.000 1.033 30 V CB 0.595 31.999 31.823 -0.699 0.000 0.993 30 V HN 1.051 nan 8.190 nan 0.000 0.477 31 E N 6.347 126.387 120.200 -0.266 0.000 2.166 31 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 31 E C 0.403 176.866 176.600 -0.228 0.000 0.967 31 E CA 0.496 56.775 56.400 -0.201 0.000 0.840 31 E CB 0.331 29.957 29.700 -0.124 0.000 0.795 31 E HN 0.805 nan 8.360 nan 0.000 0.470 32 K N -0.268 119.982 120.400 -0.250 0.000 2.610 32 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 32 K C -1.486 174.968 176.600 -0.243 0.000 0.964 32 K CA -0.714 55.430 56.287 -0.239 0.000 0.859 32 K CB 1.072 33.478 32.500 -0.158 0.000 1.434 32 K HN -0.027 nan 8.250 nan 0.000 0.410 33 I N 2.439 122.862 120.570 -0.246 0.000 2.410 33 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 33 I C -0.751 175.250 176.117 -0.192 0.000 1.009 33 I CA -0.783 60.397 61.300 -0.201 0.000 1.111 33 I CB 2.229 40.109 38.000 -0.201 0.000 1.262 33 I HN 0.699 nan 8.210 nan 0.000 0.443 34 T N 5.833 120.302 114.554 -0.142 0.000 2.749 34 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 34 T C -0.400 174.217 174.700 -0.139 0.000 0.970 34 T CA -0.741 61.274 62.100 -0.141 0.000 0.980 34 T CB 0.716 69.523 68.868 -0.101 0.000 0.924 34 T HN 0.288 nan 8.240 nan 0.000 0.456 35 L N 1.788 122.895 121.223 -0.193 0.000 2.296 35 L HA 0.797 5.137 4.340 -0.000 0.000 0.286 35 L C -0.229 176.562 176.870 -0.132 0.000 1.023 35 L CA -0.981 53.760 54.840 -0.165 0.000 0.812 35 L CB 0.672 42.577 42.059 -0.256 0.000 1.223 35 L HN 0.685 nan 8.230 nan 0.000 0.421 36 N N 2.829 121.475 118.700 -0.090 0.000 2.312 36 N HA 0.715 5.455 4.740 -0.000 0.000 0.296 36 N C -0.137 175.334 175.510 -0.066 0.000 1.193 36 N CA -0.800 52.201 53.050 -0.080 0.000 0.773 36 N CB 1.823 40.268 38.487 -0.071 0.000 1.435 36 N HN 0.692 nan 8.380 nan 0.000 0.484 37 M N 0.483 120.042 119.600 -0.068 0.000 3.135 37 M HA 0.377 4.857 4.480 -0.000 0.000 0.218 37 M C 0.257 176.518 176.300 -0.064 0.000 1.569 37 M CA 0.478 55.743 55.300 -0.058 0.000 1.390 37 M CB -0.394 32.170 32.600 -0.060 0.000 1.050 37 M HN 0.773 nan 8.290 nan 0.000 0.580 38 G N 1.743 110.498 108.800 -0.075 0.000 2.828 38 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.262 38 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.262 38 G C 0.198 175.046 174.900 -0.086 0.000 1.033 38 G CA 0.159 45.207 45.100 -0.087 0.000 1.248 38 G HN 0.337 nan 8.290 nan 0.000 0.551 39 V N 2.677 122.538 119.914 -0.089 0.000 2.282 39 V HA 0.150 4.270 4.120 -0.000 0.000 0.249 39 V C 2.811 178.853 176.094 -0.087 0.000 1.057 39 V CA 4.050 66.300 62.300 -0.083 0.000 1.032 39 V CB -0.638 31.130 31.823 -0.092 0.000 0.645 39 V HN 2.777 nan 8.190 nan 0.000 0.447 40 G N -0.773 107.961 108.800 -0.110 0.000 2.562 40 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.241 40 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.241 40 G C 0.876 175.728 174.900 -0.079 0.000 1.120 40 G CA 0.708 45.745 45.100 -0.105 0.000 0.673 40 G HN 0.565 nan 8.290 nan 0.000 0.519 41 E N 0.598 120.757 120.200 -0.067 0.000 2.474 41 E HA 0.443 4.793 4.350 -0.000 0.000 0.195 41 E C 2.497 179.063 176.600 -0.056 0.000 1.039 41 E CA 0.837 57.212 56.400 -0.042 0.000 0.881 41 E CB -0.093 29.591 29.700 -0.026 0.000 0.970 41 E HN 0.765 nan 8.360 nan 0.000 0.486 42 A N 1.875 124.632 122.820 -0.106 0.000 2.070 42 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 42 A C 2.231 179.727 177.584 -0.147 0.000 1.159 42 A CA 0.871 52.830 52.037 -0.130 0.000 0.656 42 A CB -0.954 17.938 19.000 -0.180 0.000 0.800 42 A HN 0.425 nan 8.150 nan 0.000 0.453 43 I N -2.968 117.503 120.570 -0.165 0.000 2.315 43 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 43 I C 2.116 178.318 176.117 0.143 0.000 1.125 43 I CA 1.675 62.987 61.300 0.021 0.000 1.392 43 I CB -0.524 37.563 38.000 0.144 0.000 1.065 43 I HN 0.227 nan 8.210 nan 0.000 0.424 44 A N 0.980 123.834 122.820 0.058 0.000 1.982 44 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 44 A C 0.582 178.187 177.584 0.034 0.000 1.457 44 A CA 0.410 52.480 52.037 0.055 0.000 0.654 44 A CB -0.474 18.549 19.000 0.037 0.000 1.150 44 A HN 0.390 nan 8.150 nan 0.000 0.509 45 D N 1.555 121.960 120.400 0.008 0.000 2.470 45 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 45 D C 1.158 177.448 176.300 -0.016 0.000 1.196 45 D CA -0.160 53.839 54.000 -0.002 0.000 0.979 45 D CB 0.903 41.697 40.800 -0.010 0.000 1.059 45 D HN 0.409 nan 8.370 nan 0.000 0.515 46 K N 2.595 122.994 120.400 -0.001 0.000 2.160 46 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 46 K C 1.412 178.000 176.600 -0.021 0.000 1.047 46 K CA 1.154 57.435 56.287 -0.010 0.000 0.930 46 K CB -0.081 32.432 32.500 0.023 0.000 0.720 46 K HN 0.266 nan 8.250 nan 0.000 0.450 47 K N 0.597 120.989 120.400 -0.014 0.000 2.288 47 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 47 K C 2.132 178.717 176.600 -0.026 0.000 1.048 47 K CA 0.279 56.556 56.287 -0.017 0.000 0.956 47 K CB -0.024 32.469 32.500 -0.011 0.000 0.746 47 K HN 0.072 nan 8.250 nan 0.000 0.461 48 L N 1.513 122.718 121.223 -0.029 0.000 2.046 48 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 48 L C 2.103 178.947 176.870 -0.044 0.000 1.077 48 L CA 1.282 56.101 54.840 -0.035 0.000 0.747 48 L CB -0.655 41.383 42.059 -0.035 0.000 0.896 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 L N -0.338 120.853 121.223 -0.055 0.000 2.012 49 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 49 L C 2.037 178.876 176.870 -0.052 0.000 1.073 49 L CA 2.026 56.828 54.840 -0.064 0.000 0.748 49 L CB -1.127 40.883 42.059 -0.081 0.000 0.891 49 L HN 0.321 nan 8.230 nan 0.000 0.431 50 D N -0.350 120.024 120.400 -0.043 0.000 2.172 50 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 50 D C 1.981 178.260 176.300 -0.036 0.000 0.999 50 D CA 1.357 55.336 54.000 -0.036 0.000 0.856 50 D CB -0.320 40.464 40.800 -0.028 0.000 0.934 50 D HN 0.436 nan 8.370 nan 0.000 0.453 51 N N 0.133 118.812 118.700 -0.035 0.000 2.080 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 51 N C 1.825 177.312 175.510 -0.038 0.000 1.036 51 N CA 1.235 54.264 53.050 -0.034 0.000 0.846 51 N CB -0.333 38.135 38.487 -0.032 0.000 1.015 51 N HN 0.140 nan 8.380 nan 0.000 0.423 52 A N 1.260 124.055 122.820 -0.042 0.000 1.927 52 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 52 A C 2.372 179.922 177.584 -0.056 0.000 1.185 52 A CA 2.305 54.314 52.037 -0.048 0.000 0.639 52 A CB -0.822 18.147 19.000 -0.053 0.000 0.820 52 A HN 0.379 nan 8.150 nan 0.000 0.451 53 A N -0.372 122.415 122.820 -0.055 0.000 1.840 53 A HA 0.252 4.571 4.320 -0.000 0.000 0.214 53 A C 2.510 180.060 177.584 -0.056 0.000 1.198 53 A CA 1.972 53.974 52.037 -0.058 0.000 0.608 53 A CB -1.250 17.719 19.000 -0.053 0.000 0.839 53 A HN 1.253 nan 8.150 nan 0.000 0.443 54 A N -0.429 122.364 122.820 -0.045 0.000 2.139 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 54 A C 1.615 179.173 177.584 -0.044 0.000 1.159 54 A CA 2.128 54.141 52.037 -0.040 0.000 0.662 54 A CB -0.648 18.334 19.000 -0.031 0.000 0.796 54 A HN 0.518 nan 8.150 nan 0.000 0.463 55 D N -0.246 120.123 120.400 -0.050 0.000 2.085 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 55 D C 1.901 178.146 176.300 -0.092 0.000 0.981 55 D CA 0.843 54.809 54.000 -0.057 0.000 0.834 55 D CB -0.276 40.495 40.800 -0.048 0.000 0.992 55 D HN 0.372 nan 8.370 nan 0.000 0.457 56 L N 0.576 121.735 121.223 -0.106 0.000 2.129 56 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 56 L C 2.394 179.189 176.870 -0.126 0.000 1.087 56 L CA 1.038 55.792 54.840 -0.143 0.000 0.757 56 L CB -0.430 41.548 42.059 -0.134 0.000 0.896 56 L HN 0.018 nan 8.230 nan 0.000 0.434 57 A N 0.123 122.890 122.820 -0.089 0.000 1.884 57 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 57 A C 2.483 180.031 177.584 -0.060 0.000 1.197 57 A CA 2.314 54.310 52.037 -0.068 0.000 0.637 57 A CB -0.786 18.185 19.000 -0.049 0.000 0.827 57 A HN 0.455 nan 8.150 nan 0.000 0.450 58 A N -0.655 122.131 122.820 -0.057 0.000 1.929 58 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 58 A C 2.095 179.650 177.584 -0.049 0.000 1.176 58 A CA 1.282 53.297 52.037 -0.037 0.000 0.628 58 A CB -0.547 18.441 19.000 -0.020 0.000 0.816 58 A HN 0.490 nan 8.150 nan 0.000 0.444 59 I N 0.532 121.028 120.570 -0.123 0.000 2.286 59 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 59 I C 1.053 177.123 176.117 -0.077 0.000 1.115 59 I CA 1.110 62.281 61.300 -0.216 0.000 1.392 59 I CB -0.113 37.580 38.000 -0.512 0.000 1.065 59 I HN 0.402 nan 8.210 nan 0.000 0.418 60 S N -0.128 115.506 115.700 -0.109 0.000 2.500 60 S HA 0.519 4.989 4.470 -0.000 0.000 0.301 60 S C 1.011 175.583 174.600 -0.046 0.000 1.092 60 S CA -0.284 57.859 58.200 -0.094 0.000 1.030 60 S CB 1.685 64.737 63.200 -0.247 0.000 1.031 60 S HN 0.345 nan 8.310 nan 0.000 0.483 61 G N 2.116 110.918 108.800 0.002 0.000 2.942 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 61 G C 0.567 175.458 174.900 -0.015 0.000 1.096 61 G CA 1.596 46.701 45.100 0.008 0.000 0.731 61 G HN 0.762 nan 8.290 nan 0.000 0.653 62 Q N -1.939 117.838 119.800 -0.039 0.000 3.019 62 Q HA 0.332 4.672 4.340 -0.000 0.000 0.337 62 Q C -0.659 175.309 176.000 -0.053 0.000 0.900 62 Q CA -0.822 54.959 55.803 -0.038 0.000 0.800 62 Q CB 0.939 29.660 28.738 -0.028 0.000 1.437 62 Q HN 0.273 nan 8.270 nan 0.000 0.505 63 K N 2.541 122.915 120.400 -0.044 0.000 2.363 63 K HA 0.221 4.541 4.320 -0.000 0.000 0.289 63 K C -2.175 174.392 176.600 -0.055 0.000 1.063 63 K CA -1.083 55.177 56.287 -0.045 0.000 0.967 63 K CB 0.042 32.522 32.500 -0.034 0.000 0.987 63 K HN 0.117 nan 8.250 nan 0.000 0.473 64 P HA -0.115 nan 4.420 nan 0.000 0.264 64 P C -0.844 176.421 177.300 -0.059 0.000 1.183 64 P CA -0.170 62.887 63.100 -0.071 0.000 0.763 64 P CB 0.379 32.035 31.700 -0.072 0.000 0.807 65 L N 5.142 126.328 121.223 -0.060 0.000 2.275 65 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 65 L C -0.044 176.795 176.870 -0.052 0.000 1.046 65 L CA -0.595 54.214 54.840 -0.051 0.000 0.805 65 L CB 0.094 42.124 42.059 -0.049 0.000 1.193 65 L HN 0.292 nan 8.230 nan 0.000 0.426 66 I N 2.209 122.752 120.570 -0.046 0.000 2.638 66 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 66 I C -0.108 175.982 176.117 -0.044 0.000 1.088 66 I CA -0.138 61.133 61.300 -0.049 0.000 1.397 66 I CB 1.267 39.239 38.000 -0.046 0.000 1.414 66 I HN 0.797 nan 8.210 nan 0.000 0.566 67 T N 2.405 116.928 114.554 -0.051 0.000 2.833 67 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 67 T C -0.210 174.465 174.700 -0.041 0.000 1.015 67 T CA -1.024 61.050 62.100 -0.043 0.000 0.963 67 T CB 1.167 70.006 68.868 -0.048 0.000 0.955 67 T HN 0.644 nan 8.240 nan 0.000 0.449 68 K N 2.176 122.564 120.400 -0.020 0.000 2.156 68 K HA 0.602 4.922 4.320 -0.000 0.000 0.242 68 K C 0.594 177.197 176.600 0.004 0.000 1.033 68 K CA -0.320 55.968 56.287 0.001 0.000 0.878 68 K CB 0.096 32.613 32.500 0.029 0.000 1.057 68 K HN 0.883 nan 8.250 nan 0.000 0.505 69 A N 1.210 124.051 122.820 0.036 0.000 2.454 69 A HA 0.097 4.417 4.320 -0.000 0.000 0.260 69 A C 1.278 178.885 177.584 0.038 0.000 1.106 69 A CA -0.094 51.967 52.037 0.040 0.000 0.780 69 A CB -0.075 18.977 19.000 0.087 0.000 1.044 69 A HN 0.803 nan 8.150 nan 0.000 0.498 70 R N 0.727 121.240 120.500 0.022 0.000 2.105 70 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 70 R C 0.104 176.421 176.300 0.028 0.000 1.135 70 R CA 1.992 58.103 56.100 0.019 0.000 0.967 70 R CB -0.016 30.291 30.300 0.011 0.000 0.861 70 R HN 0.522 nan 8.270 nan 0.000 0.442 71 K N -0.830 119.594 120.400 0.040 0.000 2.572 71 K HA 0.171 4.491 4.320 -0.000 0.000 0.263 71 K C -1.794 174.841 176.600 0.058 0.000 0.932 71 K CA -0.431 55.881 56.287 0.042 0.000 0.838 71 K CB 2.090 34.611 32.500 0.034 0.000 1.366 71 K HN -0.022 nan 8.250 nan 0.000 0.425 72 S N 2.091 117.822 115.700 0.051 0.000 2.516 72 S HA 0.501 4.971 4.470 -0.000 0.000 0.282 72 S C -0.601 174.035 174.600 0.059 0.000 1.286 72 S CA -0.057 58.178 58.200 0.058 0.000 1.066 72 S CB -0.358 62.863 63.200 0.034 0.000 0.884 72 S HN 0.564 nan 8.310 nan 0.000 0.491 73 V N 2.570 122.533 119.914 0.082 0.000 2.777 73 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 73 V C 0.534 176.661 176.094 0.055 0.000 1.112 73 V CA -0.447 61.894 62.300 0.068 0.000 0.917 73 V CB 0.909 32.789 31.823 0.095 0.000 1.018 73 V HN 0.815 nan 8.190 nan 0.000 0.426 74 A N 3.210 126.030 122.820 -0.001 0.000 2.066 74 A HA 0.209 4.528 4.320 -0.000 0.000 0.218 74 A C 2.121 179.651 177.584 -0.090 0.000 1.157 74 A CA 1.726 53.749 52.037 -0.024 0.000 0.670 74 A CB -0.869 18.112 19.000 -0.033 0.000 0.804 74 A HN 1.729 nan 8.150 nan 0.000 0.453 75 G N -0.798 107.876 108.800 -0.210 0.000 2.503 75 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 75 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 75 G C 1.026 175.580 174.900 -0.577 0.000 1.131 75 G CA 1.327 46.130 45.100 -0.496 0.000 0.756 75 G HN 0.564 nan 8.290 nan 0.000 0.572 76 F N -0.612 119.350 119.950 0.020 0.000 2.688 76 F HA 0.351 4.878 4.527 -0.000 0.000 0.310 76 F C 0.918 176.741 175.800 0.038 0.000 1.098 76 F CA -0.349 57.665 58.000 0.024 0.000 1.228 76 F CB 0.625 39.638 39.000 0.020 0.000 1.042 76 F HN -0.047 nan 8.300 nan 0.000 0.557 77 K N 1.098 121.591 120.400 0.154 0.000 3.251 77 K HA -0.190 4.130 4.320 -0.000 0.000 0.282 77 K C -0.413 176.293 176.600 0.177 0.000 1.201 77 K CA 0.651 57.014 56.287 0.127 0.000 0.827 77 K CB -2.484 30.085 32.500 0.116 0.000 1.286 77 K HN 0.502 nan 8.250 nan 0.000 0.503 78 I N -1.891 118.800 120.570 0.200 0.000 2.339 78 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 78 I C 0.400 176.616 176.117 0.165 0.000 0.994 78 I CA -1.001 60.454 61.300 0.258 0.000 1.191 78 I CB 1.518 39.662 38.000 0.240 0.000 1.343 78 I HN 0.039 nan 8.210 nan 0.000 0.458 79 R N 3.870 124.432 120.500 0.104 0.000 2.615 79 R HA 0.184 4.524 4.340 -0.000 0.000 0.270 79 R C 0.078 176.421 176.300 0.071 0.000 1.081 79 R CA -0.511 55.591 56.100 0.004 0.000 1.154 79 R CB 0.891 31.099 30.300 -0.154 0.000 1.063 79 R HN 0.724 nan 8.270 nan 0.000 0.519 80 Q N 0.921 120.746 119.800 0.041 0.000 2.364 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.267 80 Q C 0.270 176.308 176.000 0.063 0.000 0.999 80 Q CA 1.379 57.215 55.803 0.055 0.000 0.886 80 Q CB 0.983 29.740 28.738 0.031 0.000 1.243 80 Q HN 0.941 nan 8.270 nan 0.000 0.415 81 G N 3.489 112.337 108.800 0.079 0.000 2.148 81 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.254 81 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.254 81 G C -0.225 174.768 174.900 0.155 0.000 0.981 81 G CA 0.338 45.486 45.100 0.081 0.000 0.670 81 G HN 0.714 nan 8.290 nan 0.000 0.528 82 Y N 2.369 122.669 120.300 0.000 0.000 2.452 82 Y HA 0.407 4.957 4.550 -0.000 0.000 0.348 82 Y C -1.585 174.311 175.900 -0.006 0.000 0.985 82 Y CA -2.525 55.575 58.100 -0.000 0.000 1.214 82 Y CB 1.277 39.740 38.460 0.006 0.000 1.136 82 Y HN 0.064 nan 8.280 nan 0.000 0.523 83 P HA -0.117 nan 4.420 nan 0.000 0.252 83 P C -0.316 176.820 177.300 -0.273 0.000 1.183 83 P CA 0.603 63.638 63.100 -0.108 0.000 0.973 83 P CB 0.342 32.006 31.700 -0.061 0.000 0.990 84 I N 2.882 123.331 120.570 -0.202 0.000 3.061 84 I HA 0.555 4.725 4.170 -0.000 0.000 0.341 84 I C 0.114 176.144 176.117 -0.145 0.000 1.457 84 I CA -0.395 60.771 61.300 -0.223 0.000 0.921 84 I CB 0.234 38.112 38.000 -0.203 0.000 1.845 84 I HN 0.505 nan 8.210 nan 0.000 0.535 85 G N 1.431 110.157 108.800 -0.123 0.000 2.321 85 G HA2 0.353 4.313 3.960 -0.000 0.000 0.339 85 G HA3 0.353 4.313 3.960 -0.000 0.000 0.339 85 G C -1.093 173.757 174.900 -0.082 0.000 1.518 85 G CA -0.396 44.645 45.100 -0.098 0.000 0.994 85 G HN 0.682 nan 8.290 nan 0.000 0.668 86 C N 0.162 119.416 119.300 -0.078 0.000 2.802 86 C HA 1.050 5.510 4.460 -0.000 0.000 0.307 86 C C -0.291 174.652 174.990 -0.078 0.000 1.222 86 C CA -0.738 58.236 59.018 -0.073 0.000 1.580 86 C CB 1.319 29.016 27.740 -0.072 0.000 2.119 86 C HN 1.462 nan 8.230 nan 0.000 0.479 87 K N 0.585 120.937 120.400 -0.080 0.000 2.466 87 K HA 0.916 5.236 4.320 -0.000 0.000 0.277 87 K C -2.090 174.449 176.600 -0.101 0.000 1.039 87 K CA -0.722 55.511 56.287 -0.090 0.000 0.904 87 K CB 2.056 34.507 32.500 -0.081 0.000 1.506 87 K HN 0.688 nan 8.250 nan 0.000 0.441 88 V N 1.112 120.954 119.914 -0.121 0.000 2.789 88 V HA 0.279 4.399 4.120 -0.000 0.000 0.300 88 V C -1.381 174.623 176.094 -0.150 0.000 1.184 88 V CA -0.660 61.558 62.300 -0.136 0.000 0.930 88 V CB 2.305 34.027 31.823 -0.169 0.000 1.041 88 V HN 0.936 nan 8.190 nan 0.000 0.430 89 T N 6.398 120.877 114.554 -0.126 0.000 2.744 89 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 89 T C -0.571 174.044 174.700 -0.142 0.000 0.957 89 T CA -0.429 61.594 62.100 -0.128 0.000 1.002 89 T CB 0.976 69.786 68.868 -0.097 0.000 0.919 89 T HN 0.180 nan 8.240 nan 0.000 0.468 90 L N 4.220 125.337 121.223 -0.177 0.000 2.307 90 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 90 L C 0.612 177.381 176.870 -0.169 0.000 1.023 90 L CA -0.113 54.620 54.840 -0.178 0.000 0.810 90 L CB 1.097 43.012 42.059 -0.240 0.000 1.231 90 L HN 0.609 nan 8.230 nan 0.000 0.423 91 R N 0.728 121.156 120.500 -0.120 0.000 3.121 91 R HA 0.681 5.021 4.340 -0.000 0.000 0.242 91 R C 0.401 176.677 176.300 -0.039 0.000 1.402 91 R CA -0.519 55.517 56.100 -0.107 0.000 1.042 91 R CB 0.302 30.564 30.300 -0.062 0.000 1.410 91 R HN 0.684 nan 8.270 nan 0.000 0.494 92 G N 1.168 109.991 108.800 0.038 0.000 2.596 92 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.421 92 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.421 92 G C 0.889 175.981 174.900 0.320 0.000 1.364 92 G CA 1.361 46.574 45.100 0.189 0.000 0.954 92 G HN 0.697 nan 8.290 nan 0.000 0.524 93 E N 0.192 120.571 120.200 0.298 0.000 2.038 93 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 93 E C 2.820 179.588 176.600 0.279 0.000 1.000 93 E CA 1.984 58.582 56.400 0.330 0.000 0.803 93 E CB -0.241 29.581 29.700 0.202 0.000 0.750 93 E HN 0.551 nan 8.360 nan 0.000 0.448 94 R N -0.053 120.547 120.500 0.166 0.000 2.113 94 R HA -0.220 4.120 4.340 -0.000 0.000 0.244 94 R C 2.636 179.019 176.300 0.138 0.000 1.142 94 R CA 1.922 58.100 56.100 0.129 0.000 0.953 94 R CB -0.669 29.665 30.300 0.058 0.000 0.860 94 R HN 0.378 nan 8.270 nan 0.000 0.438 95 M N 0.150 119.775 119.600 0.043 0.000 2.082 95 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 95 M C 1.667 177.992 176.300 0.041 0.000 1.071 95 M CA 1.998 57.251 55.300 -0.078 0.000 1.103 95 M CB -0.284 32.108 32.600 -0.347 0.000 1.307 95 M HN 0.180 nan 8.290 nan 0.000 0.409 96 W N 0.873 122.267 121.300 0.157 0.000 2.338 96 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 96 W C 2.278 178.947 176.519 0.249 0.000 1.212 96 W CA 1.563 59.043 57.345 0.225 0.000 1.264 96 W CB -0.371 29.222 29.460 0.222 0.000 1.142 96 W HN 0.356 nan 8.180 nan 0.000 0.512 97 E N -0.456 119.999 120.200 0.426 0.000 2.051 97 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 97 E C 1.882 178.638 176.600 0.260 0.000 0.991 97 E CA 1.549 58.123 56.400 0.291 0.000 0.799 97 E CB -0.661 29.175 29.700 0.227 0.000 0.748 97 E HN 0.298 nan 8.360 nan 0.000 0.449 98 F N 1.097 121.137 119.950 0.151 0.000 2.075 98 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 98 F C 2.093 178.007 175.800 0.190 0.000 1.113 98 F CA 1.220 59.301 58.000 0.135 0.000 1.218 98 F CB -0.329 38.721 39.000 0.084 0.000 0.984 98 F HN -0.039 nan 8.300 nan 0.000 0.472 99 F N 1.686 121.731 119.950 0.158 0.000 2.141 99 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 99 F C 2.419 178.168 175.800 -0.084 0.000 1.079 99 F CA 2.199 60.207 58.000 0.013 0.000 1.264 99 F CB -1.007 37.997 39.000 0.008 0.000 1.011 99 F HN 0.305 nan 8.300 nan 0.000 0.487 100 E N 0.233 120.422 120.200 -0.019 0.000 2.006 100 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 100 E C 2.351 178.820 176.600 -0.219 0.000 0.993 100 E CA 1.447 57.765 56.400 -0.136 0.000 0.808 100 E CB -0.253 29.454 29.700 0.012 0.000 0.764 100 E HN 0.497 nan 8.360 nan 0.000 0.449 101 R N 0.965 121.362 120.500 -0.172 0.000 2.249 101 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 101 R C 2.422 178.513 176.300 -0.349 0.000 1.121 101 R CA 0.734 56.712 56.100 -0.204 0.000 0.997 101 R CB -0.563 29.675 30.300 -0.103 0.000 0.867 101 R HN 0.269 nan 8.270 nan 0.000 0.465 102 L N 2.344 123.263 121.223 -0.507 0.000 2.005 102 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 102 L C 2.140 178.712 176.870 -0.496 0.000 1.072 102 L CA 1.864 56.359 54.840 -0.575 0.000 0.744 102 L CB -0.323 41.383 42.059 -0.589 0.000 0.895 102 L HN 0.343 nan 8.230 nan 0.000 0.433 103 I N -4.941 115.326 120.570 -0.505 0.000 3.728 103 I HA 0.010 4.180 4.170 -0.000 0.000 0.307 103 I C 1.694 177.596 176.117 -0.359 0.000 1.276 103 I CA 0.298 61.297 61.300 -0.502 0.000 1.285 103 I CB -0.426 37.228 38.000 -0.576 0.000 1.038 103 I HN 0.048 nan 8.210 nan 0.000 0.445 104 T N 2.373 116.743 114.554 -0.308 0.000 3.021 104 T HA 0.261 4.611 4.350 -0.000 0.000 0.245 104 T C 1.797 176.374 174.700 -0.206 0.000 1.028 104 T CA 1.399 63.368 62.100 -0.218 0.000 1.139 104 T CB 0.271 69.040 68.868 -0.165 0.000 0.884 104 T HN 0.562 nan 8.240 nan 0.000 0.457 105 I N -2.583 117.845 120.570 -0.237 0.000 4.864 105 I HA 0.567 4.737 4.170 -0.000 0.000 0.337 105 I C 1.902 177.848 176.117 -0.286 0.000 1.283 105 I CA -0.072 61.099 61.300 -0.214 0.000 1.350 105 I CB -0.160 37.753 38.000 -0.146 0.000 1.412 105 I HN 0.060 nan 8.210 nan 0.000 0.487 106 A N 1.965 124.553 122.820 -0.386 0.000 1.859 106 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 106 A C 2.183 179.399 177.584 -0.614 0.000 1.238 106 A CA 1.398 53.100 52.037 -0.558 0.000 0.613 106 A CB -0.859 17.650 19.000 -0.819 0.000 0.904 106 A HN 0.116 nan 8.150 nan 0.000 0.457 107 V N 1.189 120.719 119.914 -0.639 0.000 2.370 107 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 107 V C -0.354 175.119 176.094 -1.036 0.000 1.068 107 V CA 2.740 64.567 62.300 -0.788 0.000 1.061 107 V CB -1.450 29.930 31.823 -0.738 0.000 0.656 107 V HN 0.381 nan 8.190 nan 0.000 0.455 108 P HA -0.161 nan 4.420 nan 0.000 0.215 108 P C 1.545 178.611 177.300 -0.391 0.000 1.157 108 P CA 1.328 64.138 63.100 -0.483 0.000 0.874 108 P CB -0.127 31.413 31.700 -0.267 0.000 0.790 109 R N -0.953 119.332 120.500 -0.357 0.000 2.369 109 R HA 0.064 4.404 4.340 -0.000 0.000 0.200 109 R C 0.539 176.698 176.300 -0.236 0.000 1.046 109 R CA 0.074 56.022 56.100 -0.253 0.000 1.057 109 R CB -1.206 28.952 30.300 -0.236 0.000 0.888 109 R HN 0.247 nan 8.270 nan 0.000 0.474 110 I N 1.558 121.934 120.570 -0.323 0.000 2.517 110 I HA -0.106 4.064 4.170 -0.000 0.000 0.285 110 I C 0.984 177.080 176.117 -0.034 0.000 1.106 110 I CA -0.112 61.063 61.300 -0.208 0.000 1.402 110 I CB 0.429 38.242 38.000 -0.311 0.000 1.399 110 I HN 0.270 nan 8.210 nan 0.000 0.535 111 R N 4.497 124.988 120.500 -0.015 0.000 3.326 111 R HA -0.313 4.027 4.340 -0.000 0.000 0.638 111 R C 1.500 177.823 176.300 0.038 0.000 0.241 111 R CA 2.331 58.442 56.100 0.018 0.000 1.950 111 R CB -1.219 29.107 30.300 0.043 0.000 0.768 111 R HN 0.890 nan 8.270 nan 0.000 0.650 112 D N 0.075 120.512 120.400 0.062 0.000 2.137 112 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 112 D C 0.743 177.130 176.300 0.146 0.000 0.970 112 D CA 0.430 54.469 54.000 0.064 0.000 0.837 112 D CB -0.153 40.668 40.800 0.034 0.000 0.981 112 D HN 0.390 nan 8.370 nan 0.000 0.475 113 F N 1.117 121.041 119.950 -0.042 0.000 2.117 113 F HA -0.201 4.326 4.527 -0.000 0.000 0.474 113 F C -0.206 175.573 175.800 -0.034 0.000 1.237 113 F CA -0.110 57.861 58.000 -0.048 0.000 1.530 113 F CB -0.261 38.694 39.000 -0.075 0.000 2.435 113 F HN 0.072 nan 8.300 nan 0.000 0.727 114 R N 3.245 123.379 120.500 -0.610 0.000 2.531 114 R HA 0.664 5.004 4.340 -0.000 0.000 0.316 114 R C 0.639 176.541 176.300 -0.663 0.000 0.955 114 R CA -0.185 55.614 56.100 -0.503 0.000 1.120 114 R CB 0.436 30.610 30.300 -0.210 0.000 1.361 114 R HN 1.822 nan 8.270 nan 0.000 0.534 115 G N 0.599 108.638 108.800 -1.269 0.000 2.576 115 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 115 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 115 G C -1.208 173.620 174.900 -0.120 0.000 1.242 115 G CA -1.078 43.604 45.100 -0.697 0.000 0.819 115 G HN 0.019 nan 8.290 nan 0.000 0.655 116 L N 0.343 121.648 121.223 0.137 0.000 2.479 116 L HA 0.713 5.053 4.340 -0.000 0.000 0.249 116 L C 1.438 178.540 176.870 0.387 0.000 1.178 116 L CA -0.083 54.926 54.840 0.282 0.000 0.811 116 L CB 1.350 43.592 42.059 0.305 0.000 1.187 116 L HN 0.835 nan 8.230 nan 0.000 0.480 117 S N -0.134 115.825 115.700 0.431 0.000 2.525 117 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 117 S C 0.507 175.447 174.600 0.565 0.000 1.234 117 S CA -0.256 58.174 58.200 0.383 0.000 1.058 117 S CB 1.186 64.506 63.200 0.201 0.000 0.983 117 S HN 0.651 nan 8.310 nan 0.000 0.495 118 A N 4.405 127.444 122.820 0.365 0.000 2.415 118 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 118 A C 1.309 178.967 177.584 0.123 0.000 1.299 118 A CA -0.101 51.987 52.037 0.086 0.000 0.899 118 A CB -0.116 18.702 19.000 -0.303 0.000 0.997 118 A HN 0.860 nan 8.150 nan 0.000 0.506 119 K N -0.363 120.113 120.400 0.128 0.000 2.354 119 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 119 K C 0.277 176.914 176.600 0.062 0.000 1.045 119 K CA 0.143 56.502 56.287 0.119 0.000 1.026 119 K CB 0.543 33.096 32.500 0.088 0.000 0.866 119 K HN 0.235 nan 8.250 nan 0.000 0.530 120 S N 1.973 117.637 115.700 -0.061 0.000 3.829 120 S HA 0.166 4.636 4.470 -0.000 0.000 0.250 120 S C -0.972 173.402 174.600 -0.376 0.000 1.263 120 S CA 0.282 58.334 58.200 -0.247 0.000 0.955 120 S CB -0.474 62.418 63.200 -0.514 0.000 1.611 120 S HN 0.056 nan 8.310 nan 0.000 0.483 121 F N 1.536 121.537 119.950 0.085 0.000 2.574 121 F HA 0.259 4.786 4.527 -0.000 0.000 0.313 121 F C 0.755 176.580 175.800 0.041 0.000 1.130 121 F CA -1.992 56.066 58.000 0.096 0.000 0.936 121 F CB 1.444 40.508 39.000 0.108 0.000 1.219 121 F HN 0.260 nan 8.300 nan 0.000 0.445 122 D N 0.418 120.967 120.400 0.249 0.000 2.392 122 D HA 0.063 4.703 4.640 -0.000 0.000 0.228 122 D C 1.530 177.891 176.300 0.101 0.000 1.003 122 D CA 1.025 55.100 54.000 0.125 0.000 0.917 122 D CB -0.061 40.791 40.800 0.086 0.000 0.890 122 D HN 0.871 nan 8.370 nan 0.000 0.532 123 G N 0.563 109.438 108.800 0.124 0.000 2.132 123 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 123 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 123 G C 0.656 175.564 174.900 0.013 0.000 0.989 123 G CA 0.031 45.167 45.100 0.059 0.000 0.676 123 G HN 0.468 nan 8.290 nan 0.000 0.522 124 R N -0.882 119.626 120.500 0.014 0.000 2.559 124 R HA 0.426 4.766 4.340 -0.000 0.000 0.448 124 R C 1.242 177.518 176.300 -0.040 0.000 0.953 124 R CA 0.326 56.413 56.100 -0.021 0.000 1.086 124 R CB 0.448 30.744 30.300 -0.006 0.000 1.491 124 R HN 1.381 nan 8.270 nan 0.000 0.597 125 G N 1.445 110.189 108.800 -0.094 0.000 2.225 125 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 125 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 125 G C -0.616 174.302 174.900 0.029 0.000 1.060 125 G CA -0.124 44.880 45.100 -0.159 0.000 0.833 125 G HN 0.354 nan 8.290 nan 0.000 0.498 126 N N -1.284 117.547 118.700 0.218 0.000 2.229 126 N HA 0.539 5.279 4.740 -0.000 0.000 0.298 126 N C 0.091 175.928 175.510 0.545 0.000 1.114 126 N CA -0.707 52.522 53.050 0.299 0.000 0.776 126 N CB 1.918 40.489 38.487 0.140 0.000 1.501 126 N HN 0.040 nan 8.380 nan 0.000 0.474 127 Y N 1.898 122.333 120.300 0.225 0.000 2.380 127 Y HA 0.192 4.742 4.550 -0.000 0.000 0.255 127 Y C 0.033 175.913 175.900 -0.032 0.000 1.051 127 Y CA 0.651 58.757 58.100 0.010 0.000 1.097 127 Y CB -0.162 38.284 38.460 -0.023 0.000 1.034 127 Y HN 0.656 nan 8.280 nan 0.000 0.479 128 S N 0.069 115.657 115.700 -0.187 0.000 2.881 128 S HA -0.052 4.418 4.470 -0.000 0.000 0.852 128 S C -0.805 173.454 174.600 -0.569 0.000 0.877 128 S CA 0.485 58.522 58.200 -0.272 0.000 1.464 128 S CB -1.992 61.102 63.200 -0.177 0.000 1.049 128 S HN 0.641 nan 8.310 nan 0.000 0.322 129 M N 0.857 120.300 119.600 -0.262 0.000 2.520 129 M HA 0.870 5.350 4.480 -0.000 0.000 0.283 129 M C -0.036 176.252 176.300 -0.019 0.000 1.237 129 M CA -0.696 54.504 55.300 -0.167 0.000 0.885 129 M CB 1.879 34.471 32.600 -0.012 0.000 1.727 129 M HN 0.645 nan 8.290 nan 0.000 0.468 130 G N 0.213 109.010 108.800 -0.005 0.000 2.437 130 G HA2 0.572 4.532 3.960 -0.000 0.000 0.319 130 G HA3 0.572 4.532 3.960 -0.000 0.000 0.319 130 G C 0.296 175.225 174.900 0.048 0.000 1.158 130 G CA -0.422 44.691 45.100 0.022 0.000 0.899 130 G HN 1.277 nan 8.290 nan 0.000 0.502 131 V N -2.034 117.917 119.914 0.062 0.000 3.556 131 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 131 V C 0.721 176.842 176.094 0.045 0.000 1.422 131 V CA -0.047 62.289 62.300 0.060 0.000 1.038 131 V CB -0.766 31.131 31.823 0.125 0.000 0.850 131 V HN 0.842 nan 8.190 nan 0.000 0.437 132 R N 2.354 122.879 120.500 0.043 0.000 2.884 132 R HA -0.216 4.124 4.340 -0.000 0.000 0.251 132 R C 0.145 176.467 176.300 0.036 0.000 0.870 132 R CA 1.391 57.511 56.100 0.033 0.000 0.647 132 R CB -2.292 28.024 30.300 0.026 0.000 1.415 132 R HN 1.106 nan 8.270 nan 0.000 0.513 133 E N -0.149 120.081 120.200 0.050 0.000 7.484 133 E HA -0.168 4.182 4.350 -0.000 0.000 0.215 133 E C 0.380 177.029 176.600 0.082 0.000 0.881 133 E CA 0.393 56.829 56.400 0.060 0.000 1.649 133 E CB 0.178 29.906 29.700 0.047 0.000 0.898 133 E HN 0.567 nan 8.360 nan 0.000 0.264 134 Q N 4.791 124.673 119.800 0.136 0.000 0.927 134 Q HA 0.010 4.350 4.340 -0.000 0.000 0.887 134 Q C 1.959 178.048 176.000 0.149 0.000 0.866 134 Q CA 1.305 57.254 55.803 0.243 0.000 0.863 134 Q CB -0.248 28.677 28.738 0.312 0.000 1.640 134 Q HN 0.984 nan 8.270 nan 0.000 0.157 135 I N -0.171 120.512 120.570 0.188 0.000 4.270 135 I HA -0.431 3.739 4.170 -0.000 0.000 0.084 135 I C 1.961 178.102 176.117 0.041 0.000 0.554 135 I CA 1.661 63.046 61.300 0.142 0.000 1.128 135 I CB -1.347 36.742 38.000 0.149 0.000 1.004 135 I HN 0.730 nan 8.210 nan 0.000 0.177 136 I N -0.670 119.857 120.570 -0.072 0.000 2.399 136 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 136 I C 0.923 176.839 176.117 -0.336 0.000 1.146 136 I CA 1.475 62.618 61.300 -0.262 0.000 1.412 136 I CB -0.737 37.010 38.000 -0.422 0.000 1.076 136 I HN 0.037 nan 8.210 nan 0.000 0.432 137 F N 2.876 122.804 119.950 -0.037 0.000 2.445 137 F HA 0.323 4.850 4.527 -0.000 0.000 0.359 137 F C -1.304 174.489 175.800 -0.012 0.000 1.101 137 F CA -2.246 55.738 58.000 -0.027 0.000 1.177 137 F CB 0.158 39.167 39.000 0.014 0.000 1.110 137 F HN -0.208 nan 8.300 nan 0.000 0.522 138 P HA -0.161 nan 4.420 nan 0.000 0.218 138 P C 1.059 178.415 177.300 0.092 0.000 1.149 138 P CA 1.254 64.397 63.100 0.072 0.000 0.817 138 P CB 0.268 31.989 31.700 0.036 0.000 0.785 139 E N -0.706 119.566 120.200 0.119 0.000 2.204 139 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 139 E C 0.532 177.178 176.600 0.076 0.000 0.990 139 E CA 0.498 56.948 56.400 0.083 0.000 0.821 139 E CB -0.905 28.837 29.700 0.070 0.000 0.750 139 E HN 0.227 nan 8.360 nan 0.000 0.477 140 I N 2.185 122.819 120.570 0.106 0.000 2.505 140 I HA -0.050 4.120 4.170 -0.000 0.000 0.287 140 I C 0.041 176.216 176.117 0.097 0.000 1.104 140 I CA -0.159 61.197 61.300 0.093 0.000 1.387 140 I CB 0.273 38.347 38.000 0.124 0.000 1.404 140 I HN -0.143 nan 8.210 nan 0.000 0.528 141 D N 5.376 125.816 120.400 0.068 0.000 2.383 141 D HA -0.079 4.561 4.640 -0.000 0.000 0.245 141 D C 1.006 177.358 176.300 0.087 0.000 1.263 141 D CA 0.084 54.128 54.000 0.073 0.000 0.936 141 D CB 0.147 40.972 40.800 0.041 0.000 1.053 141 D HN 0.446 nan 8.370 nan 0.000 0.507 142 Y N 3.180 123.487 120.300 0.012 0.000 2.283 142 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 142 Y C 1.238 177.141 175.900 0.006 0.000 1.176 142 Y CA 1.734 59.839 58.100 0.009 0.000 1.229 142 Y CB 0.253 38.716 38.460 0.005 0.000 0.975 142 Y HN 0.433 nan 8.280 nan 0.000 0.537 143 D N -0.620 119.793 120.400 0.023 0.000 2.355 143 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 143 D C 1.299 177.550 176.300 -0.081 0.000 1.004 143 D CA 0.566 54.541 54.000 -0.041 0.000 0.880 143 D CB 0.179 41.001 40.800 0.036 0.000 0.911 143 D HN 0.289 nan 8.370 nan 0.000 0.528 144 K N 0.829 121.184 120.400 -0.076 0.000 2.374 144 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 144 K C 0.781 177.330 176.600 -0.085 0.000 1.040 144 K CA -0.094 56.156 56.287 -0.062 0.000 1.085 144 K CB 0.937 33.421 32.500 -0.027 0.000 0.873 144 K HN 0.082 nan 8.250 nan 0.000 0.539 145 V N -0.229 119.596 119.914 -0.147 0.000 3.625 145 V HA 0.052 4.172 4.120 -0.000 0.000 0.302 145 V C 0.001 176.023 176.094 -0.119 0.000 1.112 145 V CA 0.394 62.608 62.300 -0.143 0.000 1.173 145 V CB 0.408 32.084 31.823 -0.245 0.000 1.096 145 V HN 0.190 nan 8.190 nan 0.000 0.486 146 D N -0.572 119.776 120.400 -0.088 0.000 2.530 146 D HA 0.409 5.049 4.640 -0.000 0.000 0.290 146 D C -0.044 176.225 176.300 -0.052 0.000 1.398 146 D CA -0.122 53.838 54.000 -0.066 0.000 0.848 146 D CB 0.432 41.203 40.800 -0.048 0.000 1.279 146 D HN 0.779 nan 8.370 nan 0.000 0.483 147 R N -0.143 120.326 120.500 -0.052 0.000 3.854 147 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 147 R C 0.000 176.292 176.300 -0.014 0.000 0.968 147 R CA -0.131 55.952 56.100 -0.029 0.000 0.976 147 R CB 0.037 30.324 30.300 -0.022 0.000 1.286 147 R HN -0.124 nan 8.270 nan 0.000 0.567 148 V N 1.495 121.411 119.914 0.004 0.000 2.515 148 V HA 0.017 4.137 4.120 -0.000 0.000 0.250 148 V C 1.887 177.998 176.094 0.029 0.000 1.058 148 V CA 1.990 64.306 62.300 0.028 0.000 1.064 148 V CB -0.802 31.043 31.823 0.036 0.000 0.675 148 V HN 1.016 nan 8.190 nan 0.000 0.461 149 R N 1.005 121.513 120.500 0.014 0.000 1.215 149 R HA -0.234 4.106 4.340 -0.000 0.000 0.022 149 R C 1.113 177.424 176.300 0.018 0.000 0.960 149 R CA 2.420 58.525 56.100 0.009 0.000 1.900 149 R CB -1.828 28.475 30.300 0.005 0.000 0.218 149 R HN 2.104 nan 8.270 nan 0.000 0.703 150 G N -0.148 108.676 108.800 0.041 0.000 2.797 150 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 150 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 150 G C -0.409 174.516 174.900 0.042 0.000 1.452 150 G CA 0.144 45.276 45.100 0.053 0.000 0.986 150 G HN 1.056 nan 8.290 nan 0.000 0.595 151 L N -1.397 119.866 121.223 0.067 0.000 2.170 151 L HA 1.088 5.428 4.340 -0.000 0.000 0.247 151 L C -0.563 176.337 176.870 0.050 0.000 1.078 151 L CA -0.671 54.194 54.840 0.042 0.000 0.936 151 L CB 1.992 44.072 42.059 0.035 0.000 1.528 151 L HN 0.886 nan 8.230 nan 0.000 0.455 152 D N 0.104 120.521 120.400 0.029 0.000 2.764 152 D HA 0.448 5.088 4.640 -0.000 0.000 0.227 152 D C -0.845 175.470 176.300 0.025 0.000 1.347 152 D CA -0.206 53.813 54.000 0.032 0.000 0.953 152 D CB 1.328 42.128 40.800 -0.001 0.000 1.476 152 D HN 0.710 nan 8.370 nan 0.000 0.585 153 I N -0.422 120.194 120.570 0.077 0.000 2.566 153 I HA 0.835 5.005 4.170 -0.000 0.000 0.303 153 I C 0.178 176.337 176.117 0.071 0.000 0.983 153 I CA -0.492 60.856 61.300 0.080 0.000 1.235 153 I CB 1.880 40.001 38.000 0.203 0.000 1.386 153 I HN 0.450 nan 8.210 nan 0.000 0.494 154 T N 3.755 118.338 114.554 0.049 0.000 2.952 154 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 154 T C -0.940 173.797 174.700 0.061 0.000 1.064 154 T CA -0.554 61.578 62.100 0.053 0.000 1.008 154 T CB 0.851 69.718 68.868 -0.002 0.000 1.078 154 T HN 0.591 nan 8.240 nan 0.000 0.459 155 I N 3.431 124.076 120.570 0.126 0.000 2.339 155 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 155 I C 0.219 176.352 176.117 0.027 0.000 0.994 155 I CA -0.566 60.757 61.300 0.038 0.000 1.191 155 I CB 2.017 40.038 38.000 0.036 0.000 1.343 155 I HN 0.681 nan 8.210 nan 0.000 0.458 156 T N 4.307 118.828 114.554 -0.055 0.000 2.743 156 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 156 T C 0.100 174.752 174.700 -0.081 0.000 0.972 156 T CA -0.555 61.518 62.100 -0.045 0.000 0.967 156 T CB 0.898 69.730 68.868 -0.061 0.000 0.926 156 T HN 0.738 nan 8.240 nan 0.000 0.459 157 T N -0.889 113.636 114.554 -0.048 0.000 2.930 157 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 157 T C 1.343 176.010 174.700 -0.054 0.000 1.052 157 T CA -0.509 61.551 62.100 -0.066 0.000 1.017 157 T CB 1.591 70.432 68.868 -0.044 0.000 1.137 157 T HN 0.427 nan 8.240 nan 0.000 0.511 158 T N -0.750 113.770 114.554 -0.057 0.000 3.148 158 T HA 0.410 4.760 4.350 -0.000 0.000 0.253 158 T C 1.081 175.737 174.700 -0.074 0.000 1.134 158 T CA 0.077 62.141 62.100 -0.059 0.000 1.051 158 T CB -0.722 68.115 68.868 -0.052 0.000 0.959 158 T HN 1.066 nan 8.240 nan 0.000 0.525 159 A N 1.431 124.207 122.820 -0.074 0.000 2.561 159 A HA 0.312 4.632 4.320 -0.000 0.000 0.234 159 A C 1.322 178.842 177.584 -0.107 0.000 1.055 159 A CA -0.149 51.825 52.037 -0.106 0.000 0.756 159 A CB 0.304 19.232 19.000 -0.120 0.000 0.986 159 A HN 0.296 nan 8.150 nan 0.000 0.505 160 K N 0.967 121.293 120.400 -0.123 0.000 2.063 160 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 160 K C 1.053 177.593 176.600 -0.099 0.000 1.039 160 K CA 1.552 57.780 56.287 -0.098 0.000 0.957 160 K CB -0.261 32.183 32.500 -0.093 0.000 0.764 160 K HN 0.827 nan 8.250 nan 0.000 0.447 161 S N 1.223 116.847 115.700 -0.126 0.000 2.617 161 S HA 0.157 4.627 4.470 -0.000 0.000 0.283 161 S C 0.240 174.721 174.600 -0.198 0.000 1.189 161 S CA -0.538 57.585 58.200 -0.128 0.000 1.036 161 S CB 1.386 64.519 63.200 -0.112 0.000 1.014 161 S HN 0.268 nan 8.310 nan 0.000 0.522 162 D N 0.448 120.712 120.400 -0.227 0.000 2.317 162 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 162 D C 1.380 177.427 176.300 -0.421 0.000 0.966 162 D CA 0.817 54.529 54.000 -0.479 0.000 0.876 162 D CB -0.450 40.032 40.800 -0.531 0.000 0.927 162 D HN 0.711 nan 8.370 nan 0.000 0.519 163 E N 1.671 121.750 120.200 -0.203 0.000 2.086 163 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 163 E C 1.661 178.210 176.600 -0.085 0.000 1.027 163 E CA 2.102 58.446 56.400 -0.093 0.000 0.830 163 E CB -0.235 29.448 29.700 -0.029 0.000 0.751 163 E HN 0.511 nan 8.360 nan 0.000 0.456 164 E N -0.694 119.382 120.200 -0.206 0.000 2.051 164 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 164 E C 2.255 178.760 176.600 -0.157 0.000 0.979 164 E CA 0.710 56.948 56.400 -0.271 0.000 0.803 164 E CB -0.454 28.986 29.700 -0.434 0.000 0.761 164 E HN 0.472 nan 8.360 nan 0.000 0.451 165 G N 1.572 110.206 108.800 -0.275 0.000 2.469 165 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 165 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 165 G C 1.599 176.323 174.900 -0.294 0.000 1.136 165 G CA 1.013 45.934 45.100 -0.298 0.000 0.759 165 G HN 0.083 nan 8.290 nan 0.000 0.562 166 R N 0.457 120.658 120.500 -0.499 0.000 2.073 166 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 166 R C 2.968 179.276 176.300 0.013 0.000 1.134 166 R CA 1.575 57.557 56.100 -0.196 0.000 0.952 166 R CB -0.480 29.708 30.300 -0.188 0.000 0.850 166 R HN 0.274 nan 8.270 nan 0.000 0.433 167 A N 0.975 123.834 122.820 0.064 0.000 1.948 167 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 167 A C 1.996 179.716 177.584 0.226 0.000 1.177 167 A CA 1.684 53.830 52.037 0.182 0.000 0.636 167 A CB -0.705 18.517 19.000 0.369 0.000 0.815 167 A HN 0.427 nan 8.150 nan 0.000 0.449 168 L N -0.931 120.427 121.223 0.226 0.000 1.988 168 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 168 L C 2.092 179.257 176.870 0.492 0.000 1.071 168 L CA 1.830 56.867 54.840 0.328 0.000 0.744 168 L CB -0.911 41.317 42.059 0.283 0.000 0.893 168 L HN 0.207 nan 8.230 nan 0.000 0.433 169 L N 0.704 122.177 121.223 0.416 0.000 2.079 169 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 169 L C 2.761 180.015 176.870 0.640 0.000 1.081 169 L CA 2.000 57.131 54.840 0.484 0.000 0.752 169 L CB -1.743 40.345 42.059 0.047 0.000 0.896 169 L HN 0.442 nan 8.230 nan 0.000 0.433 170 A N -0.846 122.277 122.820 0.504 0.000 2.024 170 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 170 A C 2.446 180.258 177.584 0.380 0.000 1.164 170 A CA 1.670 53.977 52.037 0.450 0.000 0.643 170 A CB -0.744 18.402 19.000 0.243 0.000 0.806 170 A HN 0.398 nan 8.150 nan 0.000 0.451 171 A N -1.083 121.935 122.820 0.330 0.000 2.014 171 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 171 A C 0.665 178.362 177.584 0.189 0.000 1.163 171 A CA 0.244 52.379 52.037 0.164 0.000 0.652 171 A CB -0.382 18.620 19.000 0.003 0.000 0.808 171 A HN 0.373 nan 8.150 nan 0.000 0.449 172 F N 0.098 120.318 119.950 0.450 0.000 2.370 172 F HA 0.278 4.805 4.527 -0.000 0.000 0.319 172 F C 1.216 177.188 175.800 0.287 0.000 1.129 172 F CA -0.932 57.322 58.000 0.424 0.000 1.109 172 F CB 0.300 39.554 39.000 0.424 0.000 1.262 172 F HN 0.020 nan 8.300 nan 0.000 0.534 173 D N 0.347 120.944 120.400 0.328 0.000 2.170 173 D HA -0.286 4.354 4.640 -0.000 0.000 0.193 173 D C 0.787 177.235 176.300 0.246 0.000 1.004 173 D CA 1.179 55.292 54.000 0.188 0.000 0.860 173 D CB -0.680 40.144 40.800 0.041 0.000 0.931 173 D HN 0.349 nan 8.370 nan 0.000 0.448 174 F N 1.729 121.714 119.950 0.058 0.000 1.902 174 F HA -0.226 4.301 4.527 -0.000 0.000 0.465 174 F C -1.346 174.360 175.800 -0.156 0.000 0.847 174 F CA -0.804 57.124 58.000 -0.120 0.000 0.970 174 F CB 0.019 38.946 39.000 -0.122 0.000 0.751 174 F HN -0.046 nan 8.300 nan 0.000 0.497 175 P HA -0.212 nan 4.420 nan 0.000 0.207 175 P C 0.321 177.731 177.300 0.183 0.000 0.954 175 P CA 2.214 65.308 63.100 -0.010 0.000 0.990 175 P CB -0.051 31.657 31.700 0.012 0.000 0.721 176 F N -4.897 115.215 119.950 0.270 0.000 2.183 176 F HA -0.243 4.284 4.527 -0.000 0.000 0.318 176 F C 1.357 177.211 175.800 0.089 0.000 0.210 176 F CA -0.212 57.924 58.000 0.226 0.000 0.912 176 F CB -0.847 38.295 39.000 0.237 0.000 4.135 176 F HN -0.021 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.697 120.500 0.329 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.189 56.100 0.148 0.000 0.921 177 R CB 0.000 30.371 30.300 0.118 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535