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 3bt9_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIQESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.503 175.510 -0.012 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 L N 2.392 123.595 121.223 -0.033 0.000 1.855 3 L HA -0.067 4.273 4.340 -0.000 0.000 0.232 3 L C 2.403 179.247 176.870 -0.043 0.000 1.090 3 L CA 1.148 55.958 54.840 -0.050 0.000 0.843 3 L CB -0.566 41.437 42.059 -0.094 0.000 0.895 3 L HN 0.650 nan 8.230 nan 0.000 0.431 4 K N 0.470 120.814 120.400 -0.094 0.000 1.975 4 K HA -0.209 4.111 4.320 -0.000 0.000 0.225 4 K C 0.352 176.968 176.600 0.026 0.000 1.050 4 K CA 2.216 58.433 56.287 -0.117 0.000 0.992 4 K CB -0.443 31.937 32.500 -0.200 0.000 0.738 4 K HN 0.345 nan 8.250 nan 0.000 0.446 5 D N 0.682 121.098 120.400 0.027 0.000 2.669 5 D HA 0.006 4.646 4.640 -0.000 0.000 0.229 5 D C 0.430 176.768 176.300 0.063 0.000 1.092 5 D CA 0.668 54.712 54.000 0.073 0.000 1.175 5 D CB 0.326 41.151 40.800 0.043 0.000 1.133 5 D HN 0.286 nan 8.370 nan 0.000 0.471 6 K N 0.065 120.514 120.400 0.083 0.000 2.479 6 K HA 0.029 4.349 4.320 -0.000 0.000 0.175 6 K C 0.934 177.574 176.600 0.067 0.000 1.873 6 K CA -0.067 56.256 56.287 0.059 0.000 1.147 6 K CB 0.317 32.838 32.500 0.035 0.000 1.777 6 K HN -0.044 nan 8.250 nan 0.000 0.558 7 I N 1.877 122.512 120.570 0.108 0.000 2.235 7 I HA -0.105 4.065 4.170 -0.000 0.000 0.241 7 I C 2.011 178.171 176.117 0.072 0.000 1.085 7 I CA 1.137 62.499 61.300 0.103 0.000 1.378 7 I CB -1.075 37.042 38.000 0.196 0.000 1.076 7 I HN 0.131 nan 8.210 nan 0.000 0.415 8 L N 1.252 122.551 121.223 0.126 0.000 2.103 8 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 8 L C 2.630 179.518 176.870 0.031 0.000 1.080 8 L CA 1.926 56.798 54.840 0.054 0.000 0.764 8 L CB -1.405 40.730 42.059 0.125 0.000 0.890 8 L HN 0.337 nan 8.230 nan 0.000 0.435 9 G N -0.797 108.031 108.800 0.047 0.000 2.408 9 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 9 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 9 G C 1.528 176.436 174.900 0.013 0.000 1.150 9 G CA 0.938 46.061 45.100 0.039 0.000 0.776 9 G HN 0.261 nan 8.290 nan 0.000 0.542 10 V N 1.461 121.370 119.914 -0.008 0.000 2.323 10 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 10 V C 3.287 179.325 176.094 -0.093 0.000 1.041 10 V CA 1.775 64.053 62.300 -0.037 0.000 1.025 10 V CB -0.976 30.824 31.823 -0.039 0.000 0.656 10 V HN 0.428 nan 8.190 nan 0.000 0.451 11 A N 0.053 122.785 122.820 -0.146 0.000 1.940 11 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 11 A C 2.348 179.773 177.584 -0.265 0.000 1.176 11 A CA 2.304 54.136 52.037 -0.341 0.000 0.631 11 A CB -0.492 18.289 19.000 -0.365 0.000 0.814 11 A HN 0.544 nan 8.150 nan 0.000 0.446 12 K N -0.228 120.152 120.400 -0.034 0.000 1.985 12 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 12 K C 2.197 178.857 176.600 0.101 0.000 1.047 12 K CA 1.587 57.940 56.287 0.110 0.000 0.932 12 K CB -0.273 32.285 32.500 0.096 0.000 0.716 12 K HN 0.485 nan 8.250 nan 0.000 0.439 13 E N 1.089 121.315 120.200 0.043 0.000 2.086 13 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 13 E C 2.033 178.655 176.600 0.036 0.000 1.012 13 E CA 1.500 57.923 56.400 0.038 0.000 0.812 13 E CB -0.298 29.411 29.700 0.015 0.000 0.743 13 E HN 0.295 nan 8.360 nan 0.000 0.453 14 L N 0.136 121.348 121.223 -0.019 0.000 2.093 14 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 14 L C 2.522 179.445 176.870 0.088 0.000 1.085 14 L CA 1.469 56.291 54.840 -0.030 0.000 0.755 14 L CB -0.747 41.225 42.059 -0.145 0.000 0.904 14 L HN 0.178 nan 8.230 nan 0.000 0.435 15 F N -1.113 118.874 119.950 0.062 0.000 2.186 15 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 15 F C 2.261 178.113 175.800 0.087 0.000 1.090 15 F CA 0.729 58.795 58.000 0.109 0.000 1.307 15 F CB -0.017 39.112 39.000 0.216 0.000 1.019 15 F HN 0.051 nan 8.300 nan 0.000 0.489 16 I N -0.154 120.571 120.570 0.259 0.000 2.235 16 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 16 I C 2.473 178.639 176.117 0.081 0.000 1.085 16 I CA 1.044 62.426 61.300 0.136 0.000 1.378 16 I CB -0.557 37.501 38.000 0.097 0.000 1.076 16 I HN 0.013 nan 8.210 nan 0.000 0.415 17 K N 1.147 121.588 120.400 0.069 0.000 2.020 17 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 17 K C 0.652 177.273 176.600 0.036 0.000 1.050 17 K CA 1.419 57.726 56.287 0.034 0.000 0.929 17 K CB 0.074 32.589 32.500 0.024 0.000 0.714 17 K HN 0.350 nan 8.250 nan 0.000 0.443 18 N N -1.101 117.638 118.700 0.064 0.000 2.813 18 N HA 0.221 4.961 4.740 -0.000 0.000 0.320 18 N C 0.178 175.749 175.510 0.102 0.000 1.315 18 N CA -0.259 52.828 53.050 0.061 0.000 0.871 18 N CB 0.401 38.917 38.487 0.047 0.000 1.241 18 N HN 0.172 nan 8.380 nan 0.000 0.602 19 G N -0.713 108.140 108.800 0.088 0.000 2.508 19 G HA2 0.062 4.022 3.960 -0.000 0.000 0.278 19 G HA3 0.062 4.022 3.960 -0.000 0.000 0.278 19 G C -0.053 174.945 174.900 0.163 0.000 1.389 19 G CA 0.011 45.171 45.100 0.101 0.000 1.050 19 G HN 0.588 nan 8.290 nan 0.000 0.522 20 Y N -0.145 120.111 120.300 -0.073 0.000 2.546 20 Y HA 0.103 4.653 4.550 -0.000 0.000 0.287 20 Y C 1.998 177.898 175.900 0.001 0.000 1.158 20 Y CA 1.149 59.120 58.100 -0.215 0.000 1.307 20 Y CB 0.231 38.364 38.460 -0.544 0.000 1.036 20 Y HN 0.341 nan 8.280 nan 0.000 0.532 21 N N -0.216 118.424 118.700 -0.100 0.000 2.510 21 N HA 0.109 4.849 4.740 -0.000 0.000 0.186 21 N C 1.803 177.270 175.510 -0.071 0.000 1.051 21 N CA 0.972 53.939 53.050 -0.138 0.000 0.877 21 N CB -0.450 38.006 38.487 -0.051 0.000 1.183 21 N HN 0.303 nan 8.380 nan 0.000 0.443 22 A N 0.631 123.443 122.820 -0.015 0.000 2.172 22 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 22 A C 0.716 178.296 177.584 -0.008 0.000 1.154 22 A CA 0.793 52.826 52.037 -0.006 0.000 0.701 22 A CB -0.330 18.677 19.000 0.012 0.000 0.789 22 A HN 0.114 nan 8.150 nan 0.000 0.465 23 T N 0.554 115.114 114.554 0.009 0.000 2.743 23 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 23 T C -0.144 174.517 174.700 -0.066 0.000 0.972 23 T CA -0.033 62.052 62.100 -0.026 0.000 0.967 23 T CB 1.118 69.978 68.868 -0.013 0.000 0.926 23 T HN 0.249 nan 8.240 nan 0.000 0.459 24 T N 1.651 116.157 114.554 -0.081 0.000 2.945 24 T HA 0.275 4.625 4.350 -0.000 0.000 0.286 24 T C 1.734 176.385 174.700 -0.082 0.000 1.025 24 T CA -0.530 61.524 62.100 -0.076 0.000 1.039 24 T CB 1.056 69.890 68.868 -0.056 0.000 1.068 24 T HN 0.493 nan 8.240 nan 0.000 0.497 25 T N 2.638 117.156 114.554 -0.061 0.000 2.760 25 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 25 T C 1.932 176.602 174.700 -0.050 0.000 1.047 25 T CA 1.850 63.919 62.100 -0.053 0.000 1.139 25 T CB -0.704 68.146 68.868 -0.031 0.000 0.855 25 T HN 0.789 nan 8.240 nan 0.000 0.471 26 G N 0.664 109.438 108.800 -0.043 0.000 2.404 26 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 26 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 26 G C 1.314 176.189 174.900 -0.042 0.000 1.189 26 G CA 0.741 45.820 45.100 -0.036 0.000 0.789 26 G HN 0.556 nan 8.290 nan 0.000 0.533 27 E N 0.099 120.268 120.200 -0.051 0.000 2.130 27 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 27 E C 2.395 178.956 176.600 -0.064 0.000 0.998 27 E CA 0.902 57.270 56.400 -0.054 0.000 0.806 27 E CB -0.182 29.482 29.700 -0.059 0.000 0.738 27 E HN 0.557 nan 8.360 nan 0.000 0.459 28 I N 0.113 120.632 120.570 -0.086 0.000 2.072 28 I HA -0.281 3.889 4.170 -0.000 0.000 0.235 28 I C 2.438 178.523 176.117 -0.053 0.000 1.058 28 I CA 0.939 62.183 61.300 -0.094 0.000 1.320 28 I CB -0.515 37.410 38.000 -0.125 0.000 1.047 28 I HN 0.034 nan 8.210 nan 0.000 0.397 29 V N 1.207 121.097 119.914 -0.039 0.000 2.370 29 V HA -0.367 3.753 4.120 -0.000 0.000 0.252 29 V C 2.535 178.618 176.094 -0.018 0.000 1.068 29 V CA 2.268 64.556 62.300 -0.019 0.000 1.061 29 V CB -0.895 30.920 31.823 -0.013 0.000 0.656 29 V HN 0.444 nan 8.190 nan 0.000 0.455 30 K N -0.136 120.250 120.400 -0.023 0.000 1.985 30 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 30 K C 1.949 178.539 176.600 -0.018 0.000 1.047 30 K CA 1.797 58.073 56.287 -0.019 0.000 0.932 30 K CB -0.263 32.224 32.500 -0.021 0.000 0.716 30 K HN 0.367 nan 8.250 nan 0.000 0.439 31 L N 0.658 121.867 121.223 -0.024 0.000 2.610 31 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 31 L C 1.499 178.358 176.870 -0.017 0.000 1.149 31 L CA 0.990 55.817 54.840 -0.021 0.000 0.872 31 L CB 0.096 42.138 42.059 -0.028 0.000 0.992 31 L HN 0.165 nan 8.230 nan 0.000 0.447 32 S N -0.891 114.799 115.700 -0.016 0.000 2.554 32 S HA 0.187 4.656 4.470 -0.000 0.000 0.227 32 S C 0.100 174.699 174.600 -0.002 0.000 1.050 32 S CA -0.144 58.051 58.200 -0.007 0.000 0.927 32 S CB -0.075 63.121 63.200 -0.006 0.000 0.859 32 S HN 0.533 nan 8.310 nan 0.000 0.494 33 E N 1.083 121.281 120.200 -0.005 0.000 3.117 33 E HA -0.096 4.254 4.350 -0.000 0.000 0.156 33 E C -0.782 175.818 176.600 0.001 0.000 1.699 33 E CA 0.431 56.830 56.400 -0.002 0.000 0.728 33 E CB -1.486 28.212 29.700 -0.002 0.000 1.091 33 E HN 0.340 nan 8.360 nan 0.000 0.369 34 S N -0.073 115.628 115.700 0.002 0.000 2.724 34 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 34 S C -0.848 173.756 174.600 0.006 0.000 1.190 34 S CA -0.935 57.268 58.200 0.005 0.000 0.860 34 S CB 1.850 65.058 63.200 0.012 0.000 1.206 34 S HN 0.174 nan 8.310 nan 0.000 0.507 35 S N 1.862 117.568 115.700 0.010 0.000 2.480 35 S HA 0.224 4.694 4.470 -0.000 0.000 0.286 35 S C 0.897 175.506 174.600 0.014 0.000 1.180 35 S CA -0.785 57.422 58.200 0.012 0.000 1.075 35 S CB 0.804 64.015 63.200 0.017 0.000 0.996 35 S HN 0.672 nan 8.310 nan 0.000 0.487 36 K N 1.376 121.781 120.400 0.007 0.000 2.687 36 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 36 K C 1.024 177.621 176.600 -0.005 0.000 1.018 36 K CA 0.531 56.818 56.287 -0.000 0.000 1.035 36 K CB -0.358 32.138 32.500 -0.006 0.000 0.834 36 K HN 0.628 nan 8.250 nan 0.000 0.496 37 G N 0.805 109.612 108.800 0.012 0.000 2.801 37 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.213 37 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.213 37 G C 0.551 175.481 174.900 0.050 0.000 1.052 37 G CA -0.423 44.687 45.100 0.018 0.000 0.868 37 G HN 0.377 nan 8.290 nan 0.000 0.589 38 N N 0.540 119.271 118.700 0.051 0.000 2.493 38 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 38 N C -0.099 175.464 175.510 0.089 0.000 1.041 38 N CA 0.224 53.308 53.050 0.057 0.000 0.904 38 N CB -0.045 38.464 38.487 0.037 0.000 0.948 38 N HN 0.142 nan 8.380 nan 0.000 0.446 39 L N 0.787 122.066 121.223 0.094 0.000 2.312 39 L HA 0.112 4.452 4.340 -0.000 0.000 0.287 39 L C -0.168 176.746 176.870 0.073 0.000 1.091 39 L CA 0.570 55.495 54.840 0.143 0.000 0.846 39 L CB -0.464 41.661 42.059 0.109 0.000 1.219 39 L HN 0.158 nan 8.230 nan 0.000 0.439 40 Y N 1.248 121.648 120.300 0.167 0.000 2.654 40 Y HA -0.092 4.458 4.550 -0.000 0.000 0.320 40 Y C 1.473 177.457 175.900 0.140 0.000 0.898 40 Y CA -0.629 57.555 58.100 0.141 0.000 0.889 40 Y CB -0.348 38.181 38.460 0.115 0.000 1.409 40 Y HN 0.301 nan 8.280 nan 0.000 0.562 41 Y N 0.409 120.805 120.300 0.159 0.000 2.070 41 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 41 Y C 2.640 178.611 175.900 0.118 0.000 1.148 41 Y CA 3.001 61.142 58.100 0.069 0.000 1.125 41 Y CB -0.067 38.380 38.460 -0.022 0.000 0.975 41 Y HN 0.310 nan 8.280 nan 0.000 0.492 42 H N -2.584 116.546 119.070 0.101 0.000 3.360 42 H HA 0.311 4.867 4.556 -0.000 0.000 0.262 42 H C -0.801 174.763 175.328 0.394 0.000 1.149 42 H CA -0.297 55.821 56.048 0.116 0.000 1.181 42 H CB -0.042 29.733 29.762 0.022 0.000 1.564 42 H HN 0.102 nan 8.280 nan 0.000 0.565 43 F N 1.829 121.848 119.950 0.115 0.000 2.319 43 F HA 0.241 4.768 4.527 -0.000 0.000 0.356 43 F C 0.675 176.506 175.800 0.053 0.000 1.100 43 F CA -0.976 57.048 58.000 0.039 0.000 1.220 43 F CB 0.930 39.968 39.000 0.063 0.000 1.506 43 F HN -0.049 nan 8.300 nan 0.000 0.512 44 K N 0.479 121.016 120.400 0.228 0.000 1.978 44 K HA -0.051 4.269 4.320 -0.000 0.000 0.221 44 K C 1.175 177.814 176.600 0.064 0.000 1.036 44 K CA 0.969 57.382 56.287 0.210 0.000 0.996 44 K CB -0.382 32.228 32.500 0.183 0.000 0.755 44 K HN 0.364 nan 8.250 nan 0.000 0.445 45 T N -0.652 113.932 114.554 0.051 0.000 2.936 45 T HA 0.165 4.515 4.350 -0.000 0.000 0.282 45 T C 1.088 175.783 174.700 -0.007 0.000 1.003 45 T CA -0.676 61.434 62.100 0.016 0.000 1.005 45 T CB 1.030 69.922 68.868 0.040 0.000 1.097 45 T HN 0.306 nan 8.240 nan 0.000 0.532 46 K N 0.813 121.221 120.400 0.014 0.000 2.059 46 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 46 K C 1.951 178.605 176.600 0.091 0.000 1.050 46 K CA 2.654 58.981 56.287 0.067 0.000 0.927 46 K CB -0.326 32.243 32.500 0.115 0.000 0.714 46 K HN 0.847 nan 8.250 nan 0.000 0.447 47 E N -0.074 120.048 120.200 -0.129 0.000 2.160 47 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 47 E C 1.617 178.187 176.600 -0.051 0.000 0.991 47 E CA 1.866 58.197 56.400 -0.115 0.000 0.810 47 E CB -0.298 29.053 29.700 -0.581 0.000 0.742 47 E HN 0.379 nan 8.360 nan 0.000 0.466 48 N N 0.066 118.727 118.700 -0.065 0.000 2.171 48 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 48 N C 1.580 177.008 175.510 -0.136 0.000 1.021 48 N CA 0.946 53.951 53.050 -0.076 0.000 0.854 48 N CB -0.142 38.326 38.487 -0.031 0.000 0.994 48 N HN 0.162 nan 8.380 nan 0.000 0.426 49 L N -0.026 121.107 121.223 -0.150 0.000 2.046 49 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 49 L C 1.782 178.588 176.870 -0.107 0.000 1.077 49 L CA 1.569 56.187 54.840 -0.371 0.000 0.747 49 L CB -0.928 40.954 42.059 -0.294 0.000 0.896 49 L HN 0.207 nan 8.230 nan 0.000 0.432 50 F N -0.849 119.081 119.950 -0.033 0.000 2.113 50 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 50 F C 2.094 177.711 175.800 -0.305 0.000 1.103 50 F CA 1.378 59.324 58.000 -0.090 0.000 1.248 50 F CB -0.196 38.566 39.000 -0.396 0.000 0.999 50 F HN 0.099 nan 8.300 nan 0.000 0.475 51 L N 0.666 121.674 121.223 -0.359 0.000 2.261 51 L HA -0.192 4.147 4.340 -0.000 0.000 0.216 51 L C 2.110 178.810 176.870 -0.283 0.000 1.114 51 L CA 1.581 56.181 54.840 -0.400 0.000 0.777 51 L CB -0.931 40.995 42.059 -0.221 0.000 0.910 51 L HN 0.206 nan 8.230 nan 0.000 0.440 52 E N -0.583 119.484 120.200 -0.221 0.000 2.042 52 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 52 E C 2.175 178.709 176.600 -0.109 0.000 0.974 52 E CA 0.764 57.101 56.400 -0.105 0.000 0.806 52 E CB -0.095 29.567 29.700 -0.064 0.000 0.769 52 E HN 0.209 nan 8.360 nan 0.000 0.451 53 I N 1.206 121.680 120.570 -0.161 0.000 2.236 53 I HA -0.302 3.868 4.170 -0.000 0.000 0.249 53 I C 2.334 178.365 176.117 -0.143 0.000 1.102 53 I CA 1.253 62.489 61.300 -0.107 0.000 1.365 53 I CB -1.273 36.695 38.000 -0.052 0.000 1.051 53 I HN 0.205 nan 8.210 nan 0.000 0.420 54 L N 0.172 121.210 121.223 -0.309 0.000 2.083 54 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 54 L C 2.330 179.165 176.870 -0.058 0.000 1.083 54 L CA 1.555 56.267 54.840 -0.213 0.000 0.752 54 L CB -0.743 41.082 42.059 -0.390 0.000 0.899 54 L HN 0.311 nan 8.230 nan 0.000 0.433 55 N N 0.227 118.877 118.700 -0.085 0.000 2.080 55 N HA -0.164 4.576 4.740 -0.000 0.000 0.189 55 N C 1.757 177.256 175.510 -0.019 0.000 1.036 55 N CA 1.107 54.130 53.050 -0.045 0.000 0.846 55 N CB 0.059 38.539 38.487 -0.012 0.000 1.015 55 N HN 0.019 nan 8.380 nan 0.000 0.423 56 I N 1.230 121.801 120.570 0.001 0.000 2.087 56 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 56 I C 2.178 178.291 176.117 -0.007 0.000 1.054 56 I CA 1.427 62.730 61.300 0.005 0.000 1.311 56 I CB -1.625 36.390 38.000 0.025 0.000 1.024 56 I HN 0.364 nan 8.210 nan 0.000 0.402 57 Q N 0.200 120.023 119.800 0.037 0.000 2.135 57 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 57 Q C 2.186 178.273 176.000 0.146 0.000 0.981 57 Q CA 1.147 57.018 55.803 0.113 0.000 0.856 57 Q CB -0.340 28.521 28.738 0.205 0.000 0.902 57 Q HN 0.530 nan 8.270 nan 0.000 0.425 58 E N 0.699 120.916 120.200 0.028 0.000 2.017 58 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 58 E C 2.099 178.713 176.600 0.023 0.000 0.997 58 E CA 1.532 57.837 56.400 -0.159 0.000 0.804 58 E CB -0.052 29.433 29.700 -0.357 0.000 0.757 58 E HN 0.383 nan 8.360 nan 0.000 0.448 59 S N 0.964 116.653 115.700 -0.019 0.000 2.370 59 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 59 S C 1.899 176.471 174.600 -0.046 0.000 1.033 59 S CA 1.298 59.485 58.200 -0.022 0.000 1.011 59 S CB -0.344 62.838 63.200 -0.029 0.000 0.852 59 S HN 0.167 nan 8.310 nan 0.000 0.457 60 K N 0.357 120.690 120.400 -0.112 0.000 2.063 60 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 60 K C 2.021 178.522 176.600 -0.164 0.000 1.048 60 K CA 1.563 57.652 56.287 -0.331 0.000 0.928 60 K CB -0.392 31.640 32.500 -0.779 0.000 0.713 60 K HN 0.775 nan 8.250 nan 0.000 0.442 61 W N 2.135 123.403 121.300 -0.053 0.000 2.381 61 W HA -0.235 4.425 4.660 -0.000 0.000 0.301 61 W C 1.804 178.448 176.519 0.208 0.000 1.205 61 W CA 1.224 58.698 57.345 0.215 0.000 1.285 61 W CB -0.067 29.543 29.460 0.249 0.000 1.133 61 W HN 0.121 nan 8.180 nan 0.000 0.521 62 Q N 1.131 120.828 119.800 -0.172 0.000 2.124 62 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 62 Q C 2.085 178.014 176.000 -0.119 0.000 0.977 62 Q CA 2.308 57.974 55.803 -0.228 0.000 0.850 62 Q CB -0.391 28.319 28.738 -0.048 0.000 0.901 62 Q HN 0.282 nan 8.270 nan 0.000 0.429 63 E N 0.333 120.486 120.200 -0.079 0.000 2.012 63 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 63 E C 1.887 178.453 176.600 -0.058 0.000 1.007 63 E CA 2.078 58.441 56.400 -0.061 0.000 0.816 63 E CB -0.386 29.280 29.700 -0.057 0.000 0.762 63 E HN 0.493 nan 8.360 nan 0.000 0.451 64 Q N -0.209 119.590 119.800 -0.002 0.000 2.062 64 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 64 Q C 2.183 178.151 176.000 -0.053 0.000 0.996 64 Q CA 2.321 58.152 55.803 0.047 0.000 0.859 64 Q CB -0.785 28.097 28.738 0.240 0.000 0.920 64 Q HN 0.657 nan 8.270 nan 0.000 0.415 65 W N 1.061 122.099 121.300 -0.436 0.000 2.304 65 W HA -0.320 4.340 4.660 -0.000 0.000 0.315 65 W C 1.636 178.026 176.519 -0.215 0.000 1.233 65 W CA 1.857 58.927 57.345 -0.460 0.000 1.261 65 W CB -0.120 28.908 29.460 -0.719 0.000 1.150 65 W HN 0.172 nan 8.180 nan 0.000 0.494 66 K N 0.490 120.654 120.400 -0.394 0.000 2.103 66 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 66 K C 2.020 178.408 176.600 -0.354 0.000 1.048 66 K CA 1.993 58.027 56.287 -0.422 0.000 0.930 66 K CB -0.342 32.034 32.500 -0.206 0.000 0.716 66 K HN 0.099 nan 8.250 nan 0.000 0.444 67 K N -0.018 120.241 120.400 -0.234 0.000 2.365 67 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 67 K C 1.041 177.538 176.600 -0.171 0.000 1.042 67 K CA 0.932 57.122 56.287 -0.162 0.000 0.987 67 K CB 0.299 32.752 32.500 -0.079 0.000 0.779 67 K HN 0.246 nan 8.250 nan 0.000 0.484 68 E N 0.308 120.371 120.200 -0.228 0.000 2.490 68 E HA -0.063 4.287 4.350 -0.000 0.000 0.209 68 E C 1.265 177.693 176.600 -0.286 0.000 0.971 68 E CA -0.047 56.254 56.400 -0.165 0.000 0.988 68 E CB 0.498 30.185 29.700 -0.022 0.000 1.029 68 E HN 0.333 nan 8.360 nan 0.000 0.496 69 Q N 0.875 120.274 119.800 -0.667 0.000 2.541 69 Q HA -0.006 4.333 4.340 -0.000 0.000 0.215 69 Q C 1.722 177.490 176.000 -0.386 0.000 0.977 69 Q CA 0.746 56.029 55.803 -0.867 0.000 0.934 69 Q CB -0.371 27.316 28.738 -1.752 0.000 0.988 69 Q HN 0.298 nan 8.270 nan 0.000 0.521 70 I N 0.851 121.257 120.570 -0.274 0.000 2.676 70 I HA -0.162 4.008 4.170 -0.000 0.000 0.259 70 I C 1.785 177.847 176.117 -0.091 0.000 1.194 70 I CA 0.665 61.870 61.300 -0.160 0.000 1.473 70 I CB -0.119 37.799 38.000 -0.136 0.000 1.096 70 I HN 0.134 nan 8.210 nan 0.000 0.443 71 K N 1.388 121.745 120.400 -0.071 0.000 2.515 71 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 71 K C 0.684 177.283 176.600 -0.003 0.000 1.038 71 K CA 0.293 56.565 56.287 -0.025 0.000 0.967 71 K CB -0.123 32.375 32.500 -0.003 0.000 0.780 71 K HN 0.216 nan 8.250 nan 0.000 0.483 72 A N 1.528 124.347 122.820 -0.003 0.000 2.249 72 A HA 0.302 4.622 4.320 -0.000 0.000 0.314 72 A C 0.465 178.061 177.584 0.020 0.000 1.290 72 A CA -0.571 51.491 52.037 0.042 0.000 0.893 72 A CB 0.765 19.837 19.000 0.119 0.000 1.165 72 A HN -0.109 nan 8.150 nan 0.000 0.530 73 K N 0.871 121.282 120.400 0.018 0.000 1.979 73 K HA 0.024 4.344 4.320 -0.000 0.000 0.213 73 K C 1.398 178.003 176.600 0.009 0.000 1.036 73 K CA 1.871 58.160 56.287 0.002 0.000 0.954 73 K CB -0.646 31.851 32.500 -0.005 0.000 0.743 73 K HN 0.811 nan 8.250 nan 0.000 0.443 74 T N -0.950 113.615 114.554 0.018 0.000 2.868 74 T HA 0.116 4.466 4.350 -0.000 0.000 0.292 74 T C 0.817 175.553 174.700 0.061 0.000 1.028 74 T CA -0.287 61.816 62.100 0.006 0.000 1.059 74 T CB 0.716 69.581 68.868 -0.004 0.000 0.991 74 T HN 0.138 nan 8.240 nan 0.000 0.531 75 N N 0.143 118.853 118.700 0.016 0.000 2.166 75 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 75 N C 2.011 177.727 175.510 0.343 0.000 1.019 75 N CA 0.857 53.986 53.050 0.132 0.000 0.856 75 N CB -0.279 38.217 38.487 0.015 0.000 0.993 75 N HN 0.698 nan 8.380 nan 0.000 0.426 76 R N 1.435 122.097 120.500 0.271 0.000 2.170 76 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 76 R C 1.252 177.893 176.300 0.568 0.000 1.145 76 R CA 1.419 57.835 56.100 0.527 0.000 0.984 76 R CB 0.022 30.538 30.300 0.359 0.000 0.869 76 R HN 0.417 nan 8.270 nan 0.000 0.455 77 E N -0.320 120.094 120.200 0.357 0.000 2.190 77 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 77 E C 1.764 178.602 176.600 0.398 0.000 0.978 77 E CA 0.577 57.163 56.400 0.309 0.000 0.839 77 E CB 0.163 29.946 29.700 0.139 0.000 0.787 77 E HN 0.308 nan 8.360 nan 0.000 0.473 78 K N 0.395 121.026 120.400 0.385 0.000 2.147 78 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 78 K C 1.881 178.771 176.600 0.483 0.000 1.049 78 K CA 0.976 57.544 56.287 0.468 0.000 0.936 78 K CB -0.143 32.591 32.500 0.391 0.000 0.722 78 K HN 0.037 nan 8.250 nan 0.000 0.446 79 F N 0.692 120.810 119.950 0.280 0.000 2.051 79 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 79 F C 1.837 177.776 175.800 0.232 0.000 1.122 79 F CA 1.421 59.517 58.000 0.160 0.000 1.201 79 F CB -0.597 38.493 39.000 0.150 0.000 0.978 79 F HN -0.016 nan 8.300 nan 0.000 0.472 80 Y N -0.540 119.890 120.300 0.217 0.000 2.128 80 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 80 Y C 2.373 178.317 175.900 0.073 0.000 1.154 80 Y CA 1.473 59.630 58.100 0.094 0.000 1.149 80 Y CB -0.869 37.684 38.460 0.155 0.000 0.976 80 Y HN 0.139 nan 8.280 nan 0.000 0.505 81 L N -0.931 120.505 121.223 0.355 0.000 2.083 81 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 81 L C 2.165 179.174 176.870 0.230 0.000 1.083 81 L CA 1.684 56.715 54.840 0.317 0.000 0.752 81 L CB -1.063 41.251 42.059 0.425 0.000 0.899 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 Y N 0.507 120.767 120.300 -0.068 0.000 2.145 82 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 82 Y C 2.346 178.103 175.900 -0.238 0.000 1.145 82 Y CA 2.368 60.159 58.100 -0.515 0.000 1.148 82 Y CB -0.402 37.521 38.460 -0.896 0.000 0.981 82 Y HN 0.417 nan 8.280 nan 0.000 0.507 83 N N -0.401 118.217 118.700 -0.136 0.000 2.142 83 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 83 N C 1.658 177.047 175.510 -0.202 0.000 1.023 83 N CA 1.226 54.159 53.050 -0.194 0.000 0.852 83 N CB -0.182 38.179 38.487 -0.211 0.000 0.998 83 N HN 0.486 nan 8.380 nan 0.000 0.424 84 E N 0.536 120.684 120.200 -0.085 0.000 2.051 84 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 84 E C 1.656 178.197 176.600 -0.099 0.000 0.991 84 E CA 0.746 57.114 56.400 -0.054 0.000 0.799 84 E CB 0.061 29.789 29.700 0.046 0.000 0.748 84 E HN 0.170 nan 8.360 nan 0.000 0.449 85 L N 0.785 121.977 121.223 -0.051 0.000 2.131 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 85 L C 2.279 179.025 176.870 -0.207 0.000 1.092 85 L CA 1.428 56.272 54.840 0.008 0.000 0.759 85 L CB -0.826 41.376 42.059 0.238 0.000 0.903 85 L HN -0.014 nan 8.230 nan 0.000 0.435 86 S N -0.607 114.783 115.700 -0.516 0.000 2.400 86 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 86 S C 1.984 176.020 174.600 -0.939 0.000 1.025 86 S CA 1.030 58.551 58.200 -1.130 0.000 0.993 86 S CB -0.243 62.201 63.200 -1.259 0.000 0.808 86 S HN 0.350 nan 8.310 nan 0.000 0.478 87 L N 0.819 121.707 121.223 -0.557 0.000 2.179 87 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 87 L C 2.592 179.270 176.870 -0.320 0.000 1.096 87 L CA 1.400 55.981 54.840 -0.430 0.000 0.779 87 L CB -0.437 41.448 42.059 -0.290 0.000 0.922 87 L HN 0.445 nan 8.230 nan 0.000 0.443 88 T N -5.655 108.759 114.554 -0.234 0.000 3.014 88 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 88 T C 0.973 175.605 174.700 -0.113 0.000 1.060 88 T CA -0.033 61.984 62.100 -0.138 0.000 1.040 88 T CB -0.417 68.410 68.868 -0.069 0.000 0.971 88 T HN 0.084 nan 8.240 nan 0.000 0.497 89 T N 3.527 118.006 114.554 -0.124 0.000 2.649 89 T HA 0.059 4.409 4.350 -0.000 0.000 0.337 89 T C 1.043 175.659 174.700 -0.140 0.000 1.070 89 T CA 0.154 62.211 62.100 -0.071 0.000 1.052 89 T CB 0.357 69.235 68.868 0.017 0.000 0.994 89 T HN 0.577 nan 8.240 nan 0.000 0.544 90 E N -0.863 119.171 120.200 -0.277 0.000 2.630 90 E HA 0.059 4.409 4.350 -0.000 0.000 0.218 90 E C -0.811 175.675 176.600 -0.190 0.000 0.977 90 E CA -0.205 56.035 56.400 -0.266 0.000 1.038 90 E CB 0.201 29.683 29.700 -0.363 0.000 1.051 90 E HN 0.785 nan 8.360 nan 0.000 0.487 91 Y N 0.174 120.576 120.300 0.169 0.000 2.360 91 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 91 Y C 0.683 176.707 175.900 0.207 0.000 1.039 91 Y CA -1.161 57.072 58.100 0.222 0.000 1.109 91 Y CB 1.028 39.704 38.460 0.360 0.000 1.201 91 Y HN 0.018 nan 8.280 nan 0.000 0.458 92 Y N 1.040 121.455 120.300 0.192 0.000 2.853 92 Y HA -0.576 3.974 4.550 -0.000 0.000 0.495 92 Y C 1.199 177.018 175.900 -0.134 0.000 1.008 92 Y CA 2.202 60.287 58.100 -0.024 0.000 3.072 92 Y CB -1.494 36.918 38.460 -0.080 0.000 0.809 92 Y HN 0.716 nan 8.280 nan 0.000 0.556 93 Y N -0.056 120.115 120.300 -0.216 0.000 2.333 93 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 93 Y C -0.732 175.034 175.900 -0.224 0.000 1.144 93 Y CA 1.647 59.556 58.100 -0.318 0.000 1.228 93 Y CB -1.348 36.910 38.460 -0.337 0.000 0.985 93 Y HN 0.254 nan 8.280 nan 0.000 0.542 94 P HA -0.041 nan 4.420 nan 0.000 0.247 94 P C 0.619 177.905 177.300 -0.023 0.000 1.225 94 P CA 1.256 64.385 63.100 0.048 0.000 0.768 94 P CB -0.016 31.723 31.700 0.065 0.000 1.020 95 L N -1.924 119.215 121.223 -0.139 0.000 2.731 95 L HA 0.096 4.436 4.340 -0.000 0.000 0.240 95 L C 1.917 178.668 176.870 -0.199 0.000 1.120 95 L CA 0.090 54.839 54.840 -0.151 0.000 0.913 95 L CB -0.131 41.800 42.059 -0.213 0.000 1.213 95 L HN -0.229 nan 8.230 nan 0.000 0.515 96 Q N 0.187 119.820 119.800 -0.279 0.000 2.217 96 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 96 Q C 1.686 177.613 176.000 -0.123 0.000 0.988 96 Q CA 1.649 57.304 55.803 -0.247 0.000 0.878 96 Q CB -0.465 28.135 28.738 -0.230 0.000 0.909 96 Q HN 0.438 nan 8.270 nan 0.000 0.424 97 N N 0.099 118.749 118.700 -0.083 0.000 2.039 97 N HA -0.107 4.633 4.740 -0.000 0.000 0.193 97 N C 1.472 176.980 175.510 -0.002 0.000 1.044 97 N CA 1.819 54.848 53.050 -0.036 0.000 0.847 97 N CB -0.386 38.087 38.487 -0.023 0.000 1.030 97 N HN 0.274 nan 8.380 nan 0.000 0.422 98 A N 0.364 123.190 122.820 0.009 0.000 2.024 98 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 98 A C 2.205 179.765 177.584 -0.040 0.000 1.164 98 A CA 0.941 52.972 52.037 -0.010 0.000 0.643 98 A CB -0.715 18.297 19.000 0.020 0.000 0.806 98 A HN 0.373 nan 8.150 nan 0.000 0.451 99 I N -0.644 119.974 120.570 0.080 0.000 2.233 99 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 99 I C 2.293 178.533 176.117 0.205 0.000 1.093 99 I CA 1.106 62.506 61.300 0.166 0.000 1.380 99 I CB -0.415 37.624 38.000 0.063 0.000 1.067 99 I HN 0.299 nan 8.210 nan 0.000 0.413 100 I N 1.403 122.040 120.570 0.111 0.000 2.091 100 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 100 I C 2.705 178.879 176.117 0.096 0.000 1.061 100 I CA 2.120 63.485 61.300 0.110 0.000 1.317 100 I CB -0.548 37.492 38.000 0.066 0.000 1.031 100 I HN 0.381 nan 8.210 nan 0.000 0.401 101 E N 0.883 121.116 120.200 0.055 0.000 2.338 101 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 101 E C 2.158 178.769 176.600 0.018 0.000 1.007 101 E CA 1.099 57.523 56.400 0.039 0.000 0.849 101 E CB -0.541 29.193 29.700 0.056 0.000 0.774 101 E HN 0.589 nan 8.360 nan 0.000 0.506 102 F N 0.271 120.067 119.950 -0.257 0.000 2.367 102 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 102 F C 1.300 176.893 175.800 -0.346 0.000 1.094 102 F CA 0.694 58.341 58.000 -0.589 0.000 1.409 102 F CB 0.086 38.404 39.000 -1.136 0.000 1.064 102 F HN -0.105 nan 8.300 nan 0.000 0.528 103 Y N 0.334 120.496 120.300 -0.231 0.000 2.519 103 Y HA -0.023 4.527 4.550 -0.000 0.000 0.287 103 Y C 2.236 177.842 175.900 -0.490 0.000 1.128 103 Y CA 1.232 59.137 58.100 -0.325 0.000 1.282 103 Y CB -0.497 37.855 38.460 -0.181 0.000 1.027 103 Y HN 0.105 nan 8.280 nan 0.000 0.551 104 T N -2.685 111.749 114.554 -0.201 0.000 3.393 104 T HA 0.266 4.616 4.350 -0.000 0.000 0.248 104 T C 0.335 174.934 174.700 -0.168 0.000 0.992 104 T CA 0.312 62.285 62.100 -0.211 0.000 0.929 104 T CB -0.203 68.604 68.868 -0.101 0.000 1.065 104 T HN 0.399 nan 8.240 nan 0.000 0.597 105 E N -0.654 119.425 120.200 -0.202 0.000 3.555 105 E HA 0.141 4.491 4.350 -0.000 0.000 0.221 105 E C -1.045 175.482 176.600 -0.121 0.000 1.206 105 E CA -0.771 55.546 56.400 -0.138 0.000 1.290 105 E CB 0.030 29.655 29.700 -0.125 0.000 2.882 105 E HN 0.211 nan 8.360 nan 0.000 0.845 106 Y N 2.225 122.287 120.300 -0.396 0.000 2.643 106 Y HA -0.027 4.523 4.550 -0.000 0.000 0.353 106 Y C -0.097 175.525 175.900 -0.464 0.000 1.257 106 Y CA 0.946 58.759 58.100 -0.479 0.000 1.779 106 Y CB -0.398 37.624 38.460 -0.730 0.000 1.495 106 Y HN 0.356 nan 8.280 nan 0.000 0.466 107 Y N -0.982 119.193 120.300 -0.210 0.000 3.088 107 Y HA 0.322 4.871 4.550 -0.000 0.000 0.293 107 Y C 0.334 176.221 175.900 -0.022 0.000 1.016 107 Y CA -1.183 56.847 58.100 -0.115 0.000 1.285 107 Y CB -0.705 37.727 38.460 -0.047 0.000 1.373 107 Y HN 0.166 nan 8.280 nan 0.000 0.589 108 K N 0.836 121.051 120.400 -0.308 0.000 2.287 108 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 108 K C 1.017 177.529 176.600 -0.147 0.000 1.061 108 K CA 0.946 57.023 56.287 -0.350 0.000 0.976 108 K CB 0.205 32.546 32.500 -0.266 0.000 0.898 108 K HN 0.425 nan 8.250 nan 0.000 0.492 109 T N -0.459 114.071 114.554 -0.040 0.000 2.663 109 T HA -0.004 4.346 4.350 -0.000 0.000 0.325 109 T C 0.565 175.272 174.700 0.012 0.000 1.059 109 T CA 0.003 62.114 62.100 0.019 0.000 1.039 109 T CB 0.388 69.320 68.868 0.106 0.000 0.996 109 T HN 0.127 nan 8.240 nan 0.000 0.539 110 N N -0.265 118.450 118.700 0.024 0.000 2.295 110 N HA 0.125 4.865 4.740 -0.000 0.000 0.221 110 N C 1.223 176.757 175.510 0.039 0.000 1.129 110 N CA -0.121 52.943 53.050 0.024 0.000 0.836 110 N CB 0.231 38.728 38.487 0.016 0.000 1.040 110 N HN 0.605 nan 8.380 nan 0.000 0.494 111 S N 0.564 116.296 115.700 0.054 0.000 2.475 111 S HA 0.137 4.606 4.470 -0.000 0.000 0.224 111 S C 1.211 175.850 174.600 0.065 0.000 1.042 111 S CA -0.020 58.213 58.200 0.056 0.000 0.935 111 S CB 0.261 63.497 63.200 0.060 0.000 0.801 111 S HN 0.148 nan 8.310 nan 0.000 0.509 112 I N 3.390 124.008 120.570 0.080 0.000 3.607 112 I HA 0.207 4.376 4.170 -0.000 0.000 0.303 112 I C 0.307 176.487 176.117 0.105 0.000 1.261 112 I CA 0.457 61.818 61.300 0.102 0.000 1.215 112 I CB -1.646 36.417 38.000 0.105 0.000 1.043 112 I HN 0.384 nan 8.210 nan 0.000 0.465 113 N N -0.072 118.675 118.700 0.078 0.000 1.952 113 N HA -0.006 4.733 4.740 -0.000 0.000 0.228 113 N C 1.318 176.863 175.510 0.058 0.000 1.398 113 N CA 0.029 53.122 53.050 0.073 0.000 0.817 113 N CB 1.233 39.753 38.487 0.055 0.000 1.101 113 N HN 0.210 nan 8.380 nan 0.000 0.498 114 E N 0.422 120.654 120.200 0.052 0.000 2.414 114 E HA 0.191 4.541 4.350 -0.000 0.000 0.208 114 E C 1.287 177.912 176.600 0.041 0.000 0.820 114 E CA 0.420 56.846 56.400 0.043 0.000 1.143 114 E CB 1.039 30.761 29.700 0.036 0.000 1.150 114 E HN -0.056 nan 8.360 nan 0.000 0.540 115 K N 0.281 120.706 120.400 0.041 0.000 2.190 115 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 115 K C 1.995 178.613 176.600 0.030 0.000 1.045 115 K CA 0.435 56.739 56.287 0.029 0.000 0.976 115 K CB -0.067 32.444 32.500 0.017 0.000 0.849 115 K HN 0.059 nan 8.250 nan 0.000 0.468 116 M N 1.661 121.292 119.600 0.051 0.000 2.374 116 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 116 M C 1.295 177.649 176.300 0.091 0.000 1.067 116 M CA 1.507 56.851 55.300 0.074 0.000 1.103 116 M CB -0.342 32.334 32.600 0.127 0.000 1.402 116 M HN 0.062 nan 8.290 nan 0.000 0.444 117 N N -0.404 118.345 118.700 0.081 0.000 2.376 117 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 117 N C 1.413 176.960 175.510 0.062 0.000 1.024 117 N CA 0.894 53.991 53.050 0.079 0.000 0.893 117 N CB 0.101 38.630 38.487 0.071 0.000 0.980 117 N HN 0.217 nan 8.380 nan 0.000 0.439 118 K N 0.238 120.666 120.400 0.048 0.000 2.057 118 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 118 K C 1.715 178.335 176.600 0.034 0.000 1.049 118 K CA 0.700 57.010 56.287 0.038 0.000 0.931 118 K CB -0.543 31.975 32.500 0.030 0.000 0.714 118 K HN 0.228 nan 8.250 nan 0.000 0.440 119 L N 2.022 123.259 121.223 0.024 0.000 2.093 119 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 119 L C 2.251 179.141 176.870 0.033 0.000 1.085 119 L CA 1.692 56.534 54.840 0.003 0.000 0.755 119 L CB -0.403 41.642 42.059 -0.025 0.000 0.904 119 L HN 0.208 nan 8.230 nan 0.000 0.435 120 E N -0.848 119.386 120.200 0.057 0.000 2.268 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 120 E C 1.536 178.245 176.600 0.181 0.000 0.995 120 E CA 0.831 57.289 56.400 0.096 0.000 0.836 120 E CB 0.079 29.828 29.700 0.081 0.000 0.763 120 E HN 0.591 nan 8.360 nan 0.000 0.491 121 N N 1.079 119.851 118.700 0.121 0.000 2.106 121 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 121 N C 1.550 177.134 175.510 0.124 0.000 1.029 121 N CA 1.032 54.148 53.050 0.110 0.000 0.848 121 N CB -0.203 38.322 38.487 0.063 0.000 1.007 121 N HN 0.168 nan 8.380 nan 0.000 0.423 122 K N -0.133 120.327 120.400 0.101 0.000 2.280 122 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 122 K C 1.728 178.424 176.600 0.159 0.000 1.047 122 K CA 0.636 56.978 56.287 0.091 0.000 0.942 122 K CB -0.133 32.388 32.500 0.035 0.000 0.739 122 K HN 0.266 nan 8.250 nan 0.000 0.457 123 Y N 1.370 121.696 120.300 0.044 0.000 2.286 123 Y HA -0.055 4.494 4.550 -0.000 0.000 0.293 123 Y C 1.682 177.710 175.900 0.215 0.000 1.124 123 Y CA 0.986 59.146 58.100 0.099 0.000 1.178 123 Y CB 0.198 38.701 38.460 0.071 0.000 1.010 123 Y HN 0.042 nan 8.280 nan 0.000 0.536 124 I N -2.942 117.783 120.570 0.259 0.000 3.968 124 I HA 0.182 4.352 4.170 -0.000 0.000 0.328 124 I C 1.543 177.801 176.117 0.234 0.000 1.290 124 I CA 0.682 62.117 61.300 0.225 0.000 1.163 124 I CB -0.147 37.995 38.000 0.237 0.000 1.024 124 I HN -0.019 nan 8.210 nan 0.000 0.413 125 D N 2.361 122.856 120.400 0.158 0.000 2.104 125 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 125 D C 2.320 178.660 176.300 0.066 0.000 0.994 125 D CA 2.025 56.100 54.000 0.125 0.000 0.830 125 D CB 0.143 40.991 40.800 0.080 0.000 0.959 125 D HN 0.436 nan 8.370 nan 0.000 0.452 126 A N -0.646 122.111 122.820 -0.105 0.000 1.927 126 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 126 A C 2.096 179.385 177.584 -0.490 0.000 1.185 126 A CA 1.695 53.491 52.037 -0.401 0.000 0.639 126 A CB -1.326 17.050 19.000 -1.040 0.000 0.820 126 A HN 0.480 nan 8.150 nan 0.000 0.451 127 Y N -1.639 118.501 120.300 -0.267 0.000 2.373 127 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 127 Y C 2.503 178.405 175.900 0.003 0.000 1.129 127 Y CA 1.336 59.310 58.100 -0.210 0.000 1.226 127 Y CB -0.428 38.026 38.460 -0.009 0.000 1.000 127 Y HN 0.516 nan 8.280 nan 0.000 0.549 128 H N -0.349 118.831 119.070 0.183 0.000 2.299 128 H HA -0.124 4.432 4.556 -0.000 0.000 0.302 128 H C 2.227 177.654 175.328 0.165 0.000 1.078 128 H CA 1.918 58.094 56.048 0.213 0.000 1.323 128 H CB -0.153 29.704 29.762 0.158 0.000 1.381 128 H HN 0.175 nan 8.280 nan 0.000 0.498 129 V N 1.548 121.590 119.914 0.214 0.000 2.255 129 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 129 V C 2.901 179.064 176.094 0.114 0.000 1.051 129 V CA 1.999 64.393 62.300 0.156 0.000 1.018 129 V CB -0.630 31.265 31.823 0.119 0.000 0.641 129 V HN 0.344 nan 8.190 nan 0.000 0.445 130 I N -0.995 119.597 120.570 0.036 0.000 2.208 130 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 130 I C 2.279 178.521 176.117 0.209 0.000 1.097 130 I CA 1.811 63.138 61.300 0.044 0.000 1.363 130 I CB -0.412 37.498 38.000 -0.150 0.000 1.051 130 I HN 0.229 nan 8.210 nan 0.000 0.413 131 F N 0.785 120.875 119.950 0.233 0.000 2.456 131 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 131 F C 2.361 178.337 175.800 0.294 0.000 1.104 131 F CA 0.956 59.100 58.000 0.239 0.000 1.435 131 F CB -0.541 38.418 39.000 -0.068 0.000 1.078 131 F HN -0.087 nan 8.300 nan 0.000 0.546 132 K N 0.724 121.290 120.400 0.277 0.000 2.029 132 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 132 K C 1.910 178.616 176.600 0.176 0.000 1.042 132 K CA 1.248 57.637 56.287 0.171 0.000 0.949 132 K CB -0.456 32.098 32.500 0.090 0.000 0.740 132 K HN 0.111 nan 8.250 nan 0.000 0.442 133 E N -0.942 119.347 120.200 0.148 0.000 2.273 133 E HA -0.149 4.200 4.350 -0.000 0.000 0.198 133 E C 1.619 178.223 176.600 0.006 0.000 1.002 133 E CA 1.083 57.529 56.400 0.076 0.000 0.828 133 E CB -0.131 29.610 29.700 0.068 0.000 0.747 133 E HN 0.511 nan 8.360 nan 0.000 0.491 134 G N 0.449 109.288 108.800 0.065 0.000 2.453 134 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 134 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 134 G C 1.479 176.136 174.900 -0.406 0.000 1.147 134 G CA 0.126 44.976 45.100 -0.417 0.000 0.802 134 G HN 0.113 nan 8.290 nan 0.000 0.535 135 N N 0.607 119.346 118.700 0.065 0.000 2.106 135 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 135 N C 2.344 177.854 175.510 -0.001 0.000 1.029 135 N CA 0.631 53.737 53.050 0.093 0.000 0.848 135 N CB -0.286 38.316 38.487 0.192 0.000 1.007 135 N HN 0.266 nan 8.380 nan 0.000 0.423 136 L N 0.652 121.880 121.223 0.008 0.000 2.083 136 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 136 L C 1.774 178.616 176.870 -0.047 0.000 1.083 136 L CA 1.104 55.940 54.840 -0.006 0.000 0.752 136 L CB -0.435 41.630 42.059 0.010 0.000 0.899 136 L HN 0.171 nan 8.230 nan 0.000 0.433 137 N N 0.067 118.709 118.700 -0.097 0.000 2.412 137 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 137 N C 1.246 176.661 175.510 -0.158 0.000 1.101 137 N CA 0.888 53.861 53.050 -0.128 0.000 0.881 137 N CB 0.453 38.845 38.487 -0.158 0.000 0.969 137 N HN 0.269 nan 8.380 nan 0.000 0.459 138 G N 0.198 108.893 108.800 -0.175 0.000 2.159 138 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 138 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 138 G C 0.699 175.466 174.900 -0.220 0.000 0.977 138 G CA 0.464 45.472 45.100 -0.153 0.000 0.652 138 G HN 0.523 nan 8.290 nan 0.000 0.531 139 E N -1.543 118.391 120.200 -0.444 0.000 2.268 139 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 139 E C 0.943 177.370 176.600 -0.288 0.000 0.995 139 E CA 1.292 57.384 56.400 -0.513 0.000 0.836 139 E CB 0.036 29.157 29.700 -0.966 0.000 0.763 139 E HN 0.889 nan 8.360 nan 0.000 0.491 140 W N -2.281 119.026 121.300 0.012 0.000 2.926 140 W HA 0.487 5.147 4.660 -0.000 0.000 0.361 140 W C -1.372 175.136 176.519 -0.020 0.000 1.195 140 W CA -1.054 56.284 57.345 -0.011 0.000 1.177 140 W CB 0.472 29.922 29.460 -0.018 0.000 1.453 140 W HN -0.479 nan 8.180 nan 0.000 0.571 141 S N 1.855 117.739 115.700 0.307 0.000 2.745 141 S HA 0.532 5.002 4.470 -0.000 0.000 0.283 141 S C -1.017 173.629 174.600 0.077 0.000 1.170 141 S CA -0.533 57.769 58.200 0.170 0.000 1.119 141 S CB -0.015 63.230 63.200 0.077 0.000 1.035 141 S HN 0.324 nan 8.310 nan 0.000 0.483 142 I N 4.436 125.045 120.570 0.065 0.000 2.325 142 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 142 I C 1.063 177.138 176.117 -0.070 0.000 1.019 142 I CA -0.510 60.730 61.300 -0.099 0.000 1.302 142 I CB 0.586 38.458 38.000 -0.215 0.000 1.401 142 I HN 0.535 nan 8.210 nan 0.000 0.485 143 N N 5.627 124.271 118.700 -0.093 0.000 1.997 143 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 143 N C -0.112 175.369 175.510 -0.049 0.000 1.070 143 N CA 1.439 54.452 53.050 -0.061 0.000 0.864 143 N CB -0.327 38.118 38.487 -0.071 0.000 1.066 143 N HN 0.625 nan 8.380 nan 0.000 0.425 144 D N -0.340 120.019 120.400 -0.068 0.000 2.454 144 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 144 D C 0.484 176.747 176.300 -0.061 0.000 1.129 144 D CA -0.679 53.299 54.000 -0.036 0.000 0.877 144 D CB 1.204 41.997 40.800 -0.012 0.000 1.082 144 D HN -0.029 nan 8.370 nan 0.000 0.537 145 V N 2.311 122.192 119.914 -0.056 0.000 2.439 145 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 145 V C 2.009 178.113 176.094 0.015 0.000 1.074 145 V CA 1.630 63.872 62.300 -0.098 0.000 1.076 145 V CB -0.524 31.180 31.823 -0.199 0.000 0.664 145 V HN 0.597 nan 8.190 nan 0.000 0.461 146 N N 0.242 119.006 118.700 0.107 0.000 2.106 146 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 146 N C 1.992 177.559 175.510 0.094 0.000 1.029 146 N CA 1.640 54.790 53.050 0.167 0.000 0.848 146 N CB -0.239 38.339 38.487 0.152 0.000 1.007 146 N HN 0.513 nan 8.380 nan 0.000 0.423 147 A N 1.264 124.106 122.820 0.037 0.000 1.845 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 147 A C 2.553 180.139 177.584 0.003 0.000 1.195 147 A CA 1.495 53.541 52.037 0.016 0.000 0.616 147 A CB -0.964 18.029 19.000 -0.011 0.000 0.832 147 A HN 0.098 nan 8.150 nan 0.000 0.443 148 V N 0.148 120.018 119.914 -0.074 0.000 2.392 148 V HA -0.235 3.884 4.120 -0.000 0.000 0.249 148 V C 2.774 178.862 176.094 -0.011 0.000 1.059 148 V CA 2.309 64.529 62.300 -0.134 0.000 1.051 148 V CB -0.884 30.623 31.823 -0.527 0.000 0.658 148 V HN 0.560 nan 8.190 nan 0.000 0.455 149 S N -0.505 115.245 115.700 0.084 0.000 2.345 149 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 149 S C 2.020 176.649 174.600 0.049 0.000 1.031 149 S CA 1.512 59.869 58.200 0.262 0.000 0.996 149 S CB -0.261 63.153 63.200 0.357 0.000 0.882 149 S HN 0.571 nan 8.310 nan 0.000 0.445 150 K N 0.694 121.136 120.400 0.070 0.000 2.057 150 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 150 K C 1.994 178.586 176.600 -0.014 0.000 1.049 150 K CA 1.110 57.426 56.287 0.048 0.000 0.931 150 K CB -0.326 32.226 32.500 0.087 0.000 0.714 150 K HN 0.298 nan 8.250 nan 0.000 0.440 151 I N 0.816 121.390 120.570 0.006 0.000 2.226 151 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 151 I C 2.439 178.491 176.117 -0.109 0.000 1.100 151 I CA 1.215 62.524 61.300 0.016 0.000 1.374 151 I CB -0.285 37.790 38.000 0.124 0.000 1.057 151 I HN 0.172 nan 8.210 nan 0.000 0.413 152 A N 0.542 123.226 122.820 -0.227 0.000 1.873 152 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 152 A C 2.549 179.709 177.584 -0.707 0.000 1.186 152 A CA 1.706 53.435 52.037 -0.513 0.000 0.616 152 A CB -0.958 17.826 19.000 -0.361 0.000 0.823 152 A HN 0.409 nan 8.150 nan 0.000 0.442 153 A N 0.429 122.692 122.820 -0.929 0.000 1.883 153 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 153 A C 1.925 179.338 177.584 -0.285 0.000 1.186 153 A CA 1.928 53.493 52.037 -0.787 0.000 0.624 153 A CB -0.995 17.555 19.000 -0.750 0.000 0.822 153 A HN 0.739 nan 8.150 nan 0.000 0.444 154 N N -0.142 118.498 118.700 -0.100 0.000 2.188 154 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 154 N C 2.030 177.503 175.510 -0.060 0.000 1.018 154 N CA 0.858 53.937 53.050 0.048 0.000 0.858 154 N CB -0.259 38.274 38.487 0.077 0.000 0.989 154 N HN 0.508 nan 8.380 nan 0.000 0.426 155 A N 1.189 123.897 122.820 -0.186 0.000 1.851 155 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 155 A C 2.456 179.770 177.584 -0.450 0.000 1.195 155 A CA 1.383 53.228 52.037 -0.320 0.000 0.622 155 A CB -1.047 17.681 19.000 -0.454 0.000 0.831 155 A HN 0.088 nan 8.150 nan 0.000 0.444 156 V N 0.701 120.313 119.914 -0.502 0.000 2.252 156 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 156 V C 2.384 178.343 176.094 -0.225 0.000 1.056 156 V CA 2.460 64.509 62.300 -0.417 0.000 1.022 156 V CB -1.138 30.549 31.823 -0.227 0.000 0.641 156 V HN 0.789 nan 8.190 nan 0.000 0.445 157 N N -0.242 118.429 118.700 -0.049 0.000 2.192 157 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 157 N C 1.872 177.331 175.510 -0.084 0.000 1.013 157 N CA 1.161 54.262 53.050 0.084 0.000 0.863 157 N CB -0.268 38.362 38.487 0.239 0.000 0.990 157 N HN 0.527 nan 8.380 nan 0.000 0.430 158 G N 0.967 109.739 108.800 -0.047 0.000 2.421 158 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.216 158 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.216 158 G C 1.474 176.392 174.900 0.031 0.000 1.171 158 G CA 0.555 45.721 45.100 0.110 0.000 0.775 158 G HN 0.274 nan 8.290 nan 0.000 0.543 159 I N 0.407 120.903 120.570 -0.123 0.000 2.315 159 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 159 I C 2.704 178.714 176.117 -0.178 0.000 1.117 159 I CA 0.395 61.611 61.300 -0.140 0.000 1.404 159 I CB -0.109 37.753 38.000 -0.230 0.000 1.071 159 I HN 0.035 nan 8.210 nan 0.000 0.419 160 V N 0.171 119.933 119.914 -0.253 0.000 2.323 160 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 160 V C 2.425 178.330 176.094 -0.316 0.000 1.041 160 V CA 2.347 64.450 62.300 -0.330 0.000 1.025 160 V CB -0.856 30.703 31.823 -0.439 0.000 0.656 160 V HN 0.431 nan 8.190 nan 0.000 0.451 161 T N 0.136 114.480 114.554 -0.349 0.000 2.896 161 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 161 T C 1.143 175.552 174.700 -0.484 0.000 1.050 161 T CA 1.187 63.008 62.100 -0.466 0.000 1.140 161 T CB -0.293 68.144 68.868 -0.718 0.000 0.877 161 T HN 0.380 nan 8.240 nan 0.000 0.457 162 F N 2.135 122.070 119.950 -0.024 0.000 2.701 162 F HA 0.287 4.814 4.527 -0.000 0.000 0.295 162 F C 1.615 177.406 175.800 -0.014 0.000 1.165 162 F CA -0.325 57.666 58.000 -0.015 0.000 1.399 162 F CB -0.527 38.454 39.000 -0.031 0.000 0.996 162 F HN 0.166 nan 8.300 nan 0.000 0.513 163 T N -5.793 108.802 114.554 0.067 0.000 3.488 163 T HA 0.077 4.427 4.350 -0.000 0.000 0.312 163 T C 0.523 175.252 174.700 0.048 0.000 0.931 163 T CA -0.164 61.965 62.100 0.048 0.000 0.982 163 T CB -1.270 67.599 68.868 0.003 0.000 1.198 163 T HN 0.390 nan 8.240 nan 0.000 0.545 164 H N 2.273 121.317 119.070 -0.044 0.000 3.383 164 H HA 0.237 4.793 4.556 -0.000 0.000 0.283 164 H C -0.114 175.195 175.328 -0.032 0.000 1.218 164 H CA 0.188 56.203 56.048 -0.056 0.000 1.223 164 H CB 0.083 29.797 29.762 -0.080 0.000 1.352 164 H HN 0.602 nan 8.280 nan 0.000 0.654 165 E N -0.067 120.208 120.200 0.124 0.000 3.957 165 E HA 0.086 4.436 4.350 -0.000 0.000 0.172 165 E C -0.860 175.767 176.600 0.045 0.000 1.032 165 E CA -0.538 55.900 56.400 0.064 0.000 1.491 165 E CB 0.040 29.764 29.700 0.039 0.000 1.151 165 E HN 0.525 nan 8.360 nan 0.000 0.410 166 Q N -0.397 119.430 119.800 0.046 0.000 2.633 166 Q HA 0.336 4.676 4.340 -0.000 0.000 0.289 166 Q C -1.006 175.005 176.000 0.019 0.000 0.940 166 Q CA -1.193 54.626 55.803 0.027 0.000 0.785 166 Q CB 0.514 29.265 28.738 0.022 0.000 1.467 166 Q HN 0.017 nan 8.270 nan 0.000 0.401 167 N N 1.084 119.792 118.700 0.013 0.000 2.142 167 N HA -0.147 4.593 4.740 -0.000 0.000 0.282 167 N C 0.535 176.045 175.510 -0.001 0.000 1.342 167 N CA 0.243 53.297 53.050 0.007 0.000 0.831 167 N CB 0.474 38.966 38.487 0.007 0.000 1.083 167 N HN 0.750 nan 8.380 nan 0.000 0.492 168 I N 4.436 125.003 120.570 -0.005 0.000 2.530 168 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 168 I C 1.661 177.764 176.117 -0.022 0.000 1.179 168 I CA 1.212 62.498 61.300 -0.023 0.000 1.440 168 I CB -0.174 37.812 38.000 -0.024 0.000 1.087 168 I HN 0.554 nan 8.210 nan 0.000 0.440 169 N N 0.091 118.786 118.700 -0.008 0.000 2.333 169 N HA -0.160 4.580 4.740 -0.000 0.000 0.178 169 N C 1.769 177.281 175.510 0.003 0.000 1.018 169 N CA 0.997 54.046 53.050 -0.002 0.000 0.882 169 N CB -0.115 38.375 38.487 0.004 0.000 0.984 169 N HN 0.572 nan 8.380 nan 0.000 0.434 170 E N 1.564 121.765 120.200 0.003 0.000 2.106 170 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 170 E C 1.672 178.273 176.600 0.002 0.000 0.984 170 E CA 0.625 57.029 56.400 0.008 0.000 0.806 170 E CB 0.254 29.960 29.700 0.009 0.000 0.750 170 E HN 0.175 nan 8.360 nan 0.000 0.458 171 R N 0.781 121.272 120.500 -0.014 0.000 2.088 171 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 171 R C 2.501 178.783 176.300 -0.030 0.000 1.136 171 R CA 1.410 57.488 56.100 -0.037 0.000 0.926 171 R CB -1.056 29.201 30.300 -0.071 0.000 0.837 171 R HN 0.331 nan 8.270 nan 0.000 0.429 172 I N 1.718 122.272 120.570 -0.027 0.000 2.185 172 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 172 I C 2.315 178.448 176.117 0.027 0.000 1.088 172 I CA 1.515 62.811 61.300 -0.007 0.000 1.347 172 I CB -0.919 37.082 38.000 0.002 0.000 1.041 172 I HN 0.161 nan 8.210 nan 0.000 0.415 173 K N 0.955 121.373 120.400 0.030 0.000 2.009 173 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 173 K C 2.272 178.910 176.600 0.063 0.000 1.049 173 K CA 1.249 57.566 56.287 0.049 0.000 0.929 173 K CB -0.718 31.805 32.500 0.039 0.000 0.714 173 K HN 0.346 nan 8.250 nan 0.000 0.440 174 L N 0.351 121.603 121.223 0.048 0.000 2.012 174 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 174 L C 2.729 179.656 176.870 0.095 0.000 1.073 174 L CA 1.187 56.064 54.840 0.063 0.000 0.748 174 L CB -0.421 41.660 42.059 0.036 0.000 0.891 174 L HN 0.151 nan 8.230 nan 0.000 0.431 175 M N 0.203 119.839 119.600 0.059 0.000 2.108 175 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 175 M C 1.941 178.317 176.300 0.126 0.000 1.066 175 M CA 1.797 57.142 55.300 0.074 0.000 1.107 175 M CB -0.494 32.097 32.600 -0.016 0.000 1.356 175 M HN 0.165 nan 8.290 nan 0.000 0.406 176 N N -0.061 118.713 118.700 0.123 0.000 2.188 176 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 176 N C 1.676 177.281 175.510 0.160 0.000 1.018 176 N CA 1.198 54.361 53.050 0.188 0.000 0.858 176 N CB -0.436 38.192 38.487 0.236 0.000 0.989 176 N HN 0.304 nan 8.380 nan 0.000 0.426 177 K N 0.954 121.438 120.400 0.139 0.000 2.097 177 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 177 K C 1.845 178.499 176.600 0.090 0.000 1.050 177 K CA 0.673 57.031 56.287 0.118 0.000 0.938 177 K CB -0.670 31.895 32.500 0.108 0.000 0.718 177 K HN 0.091 nan 8.250 nan 0.000 0.442 178 F N 0.905 120.873 119.950 0.029 0.000 2.046 178 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 178 F C 2.003 177.838 175.800 0.058 0.000 1.123 178 F CA 2.113 60.134 58.000 0.035 0.000 1.199 178 F CB -0.922 38.067 39.000 -0.019 0.000 0.972 178 F HN 0.023 nan 8.300 nan 0.000 0.474 179 S N 0.257 115.777 115.700 -0.300 0.000 2.372 179 S HA -0.339 4.131 4.470 -0.000 0.000 0.227 179 S C 2.025 176.416 174.600 -0.349 0.000 1.044 179 S CA 1.628 59.569 58.200 -0.432 0.000 1.050 179 S CB -0.676 62.043 63.200 -0.802 0.000 0.901 179 S HN 0.610 nan 8.310 nan 0.000 0.447 180 Q N 0.516 120.187 119.800 -0.216 0.000 2.002 180 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 180 Q C 2.180 178.172 176.000 -0.014 0.000 0.988 180 Q CA 1.693 57.516 55.803 0.033 0.000 0.843 180 Q CB -0.299 28.535 28.738 0.161 0.000 0.908 180 Q HN 0.555 nan 8.270 nan 0.000 0.420 181 I N 0.111 120.643 120.570 -0.062 0.000 2.163 181 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 181 I C 2.272 178.312 176.117 -0.129 0.000 1.085 181 I CA 1.116 62.374 61.300 -0.070 0.000 1.347 181 I CB -0.455 37.520 38.000 -0.041 0.000 1.044 181 I HN 0.222 nan 8.210 nan 0.000 0.408 182 F N 1.613 121.316 119.950 -0.411 0.000 2.043 182 F HA -0.253 4.273 4.527 -0.000 0.000 0.297 182 F C 2.313 177.956 175.800 -0.261 0.000 1.121 182 F CA 1.807 59.578 58.000 -0.380 0.000 1.199 182 F CB -0.387 38.279 39.000 -0.556 0.000 0.968 182 F HN -0.119 nan 8.300 nan 0.000 0.478 183 L N -0.116 121.039 121.223 -0.114 0.000 2.131 183 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 183 L C 2.019 178.822 176.870 -0.110 0.000 1.092 183 L CA 1.607 56.352 54.840 -0.159 0.000 0.759 183 L CB -0.802 41.280 42.059 0.039 0.000 0.903 183 L HN 0.243 nan 8.230 nan 0.000 0.435 184 N N 0.340 118.994 118.700 -0.076 0.000 2.459 184 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 184 N C 1.709 177.152 175.510 -0.112 0.000 1.046 184 N CA 1.104 54.127 53.050 -0.045 0.000 0.904 184 N CB 0.075 38.555 38.487 -0.011 0.000 0.964 184 N HN 0.194 nan 8.380 nan 0.000 0.444 185 G N -0.260 108.408 108.800 -0.219 0.000 2.494 185 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 185 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 185 G C 1.406 176.121 174.900 -0.309 0.000 1.140 185 G CA 0.173 45.113 45.100 -0.265 0.000 0.801 185 G HN 0.248 nan 8.290 nan 0.000 0.536 186 L N 0.843 121.835 121.223 -0.385 0.000 2.013 186 L HA 0.075 4.415 4.340 -0.000 0.000 0.204 186 L C 2.089 178.859 176.870 -0.166 0.000 1.081 186 L CA 0.271 54.889 54.840 -0.370 0.000 0.751 186 L CB -0.910 40.827 42.059 -0.536 0.000 0.901 186 L HN 0.080 nan 8.230 nan 0.000 0.440 187 S N 0.000 115.671 115.700 -0.048 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.241 58.200 0.068 0.000 1.107 187 S CB 0.000 63.280 63.200 0.134 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517