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 3btl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW 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 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.056 53.050 0.011 0.000 0.885 2 N CB 0.000 38.497 38.487 0.016 0.000 1.341 3 L N 3.357 124.589 121.223 0.015 0.000 2.201 3 L HA 0.105 4.444 4.340 -0.000 0.000 0.212 3 L C 2.252 179.118 176.870 -0.007 0.000 1.105 3 L CA 1.844 56.698 54.840 0.023 0.000 0.775 3 L CB -0.509 41.584 42.059 0.058 0.000 0.913 3 L HN 0.238 nan 8.230 nan 0.000 0.440 4 K N -0.936 119.410 120.400 -0.091 0.000 2.076 4 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 4 K C 1.550 178.147 176.600 -0.004 0.000 1.051 4 K CA 1.450 57.623 56.287 -0.190 0.000 0.949 4 K CB -0.069 32.164 32.500 -0.445 0.000 0.726 4 K HN 0.234 nan 8.250 nan 0.000 0.443 5 D N 0.924 121.321 120.400 -0.006 0.000 2.178 5 D HA -0.140 4.499 4.640 -0.000 0.000 0.202 5 D C 1.760 178.062 176.300 0.005 0.000 0.974 5 D CA 1.059 55.067 54.000 0.013 0.000 0.841 5 D CB 0.055 40.861 40.800 0.011 0.000 0.953 5 D HN 0.161 nan 8.370 nan 0.000 0.478 6 K N 0.678 121.079 120.400 0.002 0.000 2.103 6 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 6 K C 1.900 178.491 176.600 -0.014 0.000 1.052 6 K CA 0.764 57.050 56.287 -0.003 0.000 0.945 6 K CB -0.312 32.190 32.500 0.004 0.000 0.722 6 K HN 0.112 nan 8.250 nan 0.000 0.443 7 I N 0.489 121.056 120.570 -0.004 0.000 2.202 7 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 7 I C 2.082 178.140 176.117 -0.098 0.000 1.091 7 I CA 1.120 62.403 61.300 -0.028 0.000 1.368 7 I CB -0.266 37.758 38.000 0.041 0.000 1.058 7 I HN 0.123 nan 8.210 nan 0.000 0.410 8 L N 0.486 121.653 121.223 -0.093 0.000 2.042 8 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 8 L C 2.686 179.513 176.870 -0.071 0.000 1.076 8 L CA 1.623 56.390 54.840 -0.122 0.000 0.749 8 L CB -1.135 40.886 42.059 -0.064 0.000 0.893 8 L HN 0.322 nan 8.230 nan 0.000 0.432 9 G N -0.539 108.234 108.800 -0.045 0.000 2.421 9 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 9 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 9 G C 1.582 176.452 174.900 -0.050 0.000 1.171 9 G CA 0.875 45.956 45.100 -0.033 0.000 0.775 9 G HN 0.184 nan 8.290 nan 0.000 0.543 10 V N 1.518 121.392 119.914 -0.067 0.000 2.358 10 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 10 V C 3.315 179.317 176.094 -0.152 0.000 1.047 10 V CA 1.907 64.153 62.300 -0.089 0.000 1.035 10 V CB -0.765 31.009 31.823 -0.081 0.000 0.658 10 V HN 0.471 nan 8.190 nan 0.000 0.452 11 A N -0.094 122.611 122.820 -0.191 0.000 1.902 11 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 11 A C 2.348 179.768 177.584 -0.273 0.000 1.181 11 A CA 2.245 54.069 52.037 -0.356 0.000 0.623 11 A CB -0.506 18.328 19.000 -0.277 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 K N -0.670 119.709 120.400 -0.035 0.000 2.063 12 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 12 K C 1.878 178.507 176.600 0.050 0.000 1.048 12 K CA 1.601 57.947 56.287 0.099 0.000 0.928 12 K CB -0.120 32.403 32.500 0.038 0.000 0.713 12 K HN 0.346 nan 8.250 nan 0.000 0.442 13 E N 1.014 121.197 120.200 -0.029 0.000 2.051 13 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 13 E C 2.147 178.719 176.600 -0.048 0.000 0.991 13 E CA 0.943 57.324 56.400 -0.031 0.000 0.799 13 E CB -0.319 29.355 29.700 -0.042 0.000 0.748 13 E HN 0.338 nan 8.360 nan 0.000 0.449 14 L N -0.210 120.930 121.223 -0.138 0.000 2.013 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 14 L C 2.526 179.339 176.870 -0.095 0.000 1.073 14 L CA 1.359 56.091 54.840 -0.180 0.000 0.753 14 L CB -0.506 41.350 42.059 -0.339 0.000 0.890 14 L HN 0.105 nan 8.230 nan 0.000 0.432 15 F N -0.265 119.692 119.950 0.011 0.000 2.069 15 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 15 F C 2.464 178.281 175.800 0.028 0.000 1.113 15 F CA 1.142 59.171 58.000 0.049 0.000 1.214 15 F CB -0.319 38.785 39.000 0.174 0.000 0.978 15 F HN -0.037 nan 8.300 nan 0.000 0.474 16 I N 0.129 120.817 120.570 0.197 0.000 2.264 16 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 16 I C 2.426 178.571 176.117 0.046 0.000 1.111 16 I CA 1.541 62.885 61.300 0.074 0.000 1.382 16 I CB -0.378 37.630 38.000 0.013 0.000 1.060 16 I HN 0.136 nan 8.210 nan 0.000 0.418 17 K N 0.542 120.964 120.400 0.037 0.000 2.098 17 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 17 K C 1.220 177.835 176.600 0.024 0.000 1.051 17 K CA 1.122 57.419 56.287 0.016 0.000 0.957 17 K CB 0.252 32.749 32.500 -0.005 0.000 0.738 17 K HN 0.273 nan 8.250 nan 0.000 0.447 18 N N -0.105 118.618 118.700 0.037 0.000 2.177 18 N HA 0.123 4.863 4.740 -0.000 0.000 0.218 18 N C -0.135 175.420 175.510 0.074 0.000 1.182 18 N CA 0.681 53.753 53.050 0.038 0.000 0.882 18 N CB 1.503 39.996 38.487 0.009 0.000 1.052 18 N HN 0.326 nan 8.380 nan 0.000 0.519 19 G N 1.199 110.075 108.800 0.126 0.000 2.829 19 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.628 19 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.628 19 G C 0.292 175.334 174.900 0.235 0.000 1.412 19 G CA -0.027 45.164 45.100 0.152 0.000 0.864 19 G HN 0.197 nan 8.290 nan 0.000 0.544 20 Y N 1.343 121.642 120.300 -0.001 0.000 2.089 20 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 20 Y C 2.881 178.821 175.900 0.067 0.000 1.139 20 Y CA 2.700 60.729 58.100 -0.118 0.000 1.123 20 Y CB -0.260 37.911 38.460 -0.482 0.000 0.980 20 Y HN 0.578 nan 8.280 nan 0.000 0.493 21 N N 0.401 119.143 118.700 0.071 0.000 2.149 21 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 21 N C 1.900 177.387 175.510 -0.038 0.000 1.019 21 N CA 1.505 54.563 53.050 0.013 0.000 0.857 21 N CB -0.638 37.906 38.487 0.095 0.000 0.997 21 N HN 0.518 nan 8.380 nan 0.000 0.426 22 A N 0.680 123.498 122.820 -0.002 0.000 1.968 22 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 22 A C 1.178 178.740 177.584 -0.036 0.000 1.169 22 A CA 0.693 52.725 52.037 -0.009 0.000 0.638 22 A CB -0.526 18.479 19.000 0.009 0.000 0.812 22 A HN 0.179 nan 8.150 nan 0.000 0.446 23 T N 1.686 116.216 114.554 -0.039 0.000 2.901 23 T HA 0.407 4.757 4.350 -0.000 0.000 0.301 23 T C 0.408 175.037 174.700 -0.118 0.000 1.012 23 T CA 0.666 62.701 62.100 -0.107 0.000 1.135 23 T CB 0.702 69.444 68.868 -0.210 0.000 0.936 23 T HN 0.562 nan 8.240 nan 0.000 0.539 24 T N -1.291 113.195 114.554 -0.114 0.000 2.932 24 T HA 0.413 4.763 4.350 -0.000 0.000 0.289 24 T C 1.496 176.150 174.700 -0.077 0.000 1.039 24 T CA -0.636 61.419 62.100 -0.074 0.000 1.024 24 T CB 1.431 70.273 68.868 -0.044 0.000 1.090 24 T HN 0.516 nan 8.240 nan 0.000 0.496 25 T N -1.131 113.407 114.554 -0.028 0.000 3.035 25 T HA 0.124 4.474 4.350 -0.000 0.000 0.268 25 T C 2.150 176.848 174.700 -0.004 0.000 1.109 25 T CA 0.809 62.906 62.100 -0.006 0.000 1.119 25 T CB -0.783 68.120 68.868 0.057 0.000 0.900 25 T HN 0.831 nan 8.240 nan 0.000 0.503 26 G N 1.675 110.470 108.800 -0.009 0.000 2.414 26 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.215 26 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.215 26 G C 1.450 176.337 174.900 -0.023 0.000 1.188 26 G CA 0.549 45.646 45.100 -0.005 0.000 0.783 26 G HN 0.565 nan 8.290 nan 0.000 0.537 27 E N 0.227 120.399 120.200 -0.046 0.000 2.033 27 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 27 E C 2.530 179.088 176.600 -0.071 0.000 1.011 27 E CA 1.047 57.410 56.400 -0.062 0.000 0.815 27 E CB -0.252 29.395 29.700 -0.088 0.000 0.755 27 E HN 0.471 nan 8.360 nan 0.000 0.451 28 I N 0.843 121.354 120.570 -0.100 0.000 2.087 28 I HA -0.337 3.832 4.170 -0.000 0.000 0.240 28 I C 2.485 178.575 176.117 -0.045 0.000 1.054 28 I CA 1.131 62.368 61.300 -0.105 0.000 1.311 28 I CB -0.574 37.345 38.000 -0.134 0.000 1.024 28 I HN 0.017 nan 8.210 nan 0.000 0.402 29 V N 0.760 120.668 119.914 -0.010 0.000 2.252 29 V HA -0.332 3.787 4.120 -0.000 0.000 0.249 29 V C 2.617 178.717 176.094 0.010 0.000 1.056 29 V CA 1.941 64.254 62.300 0.022 0.000 1.022 29 V CB -0.759 31.088 31.823 0.040 0.000 0.641 29 V HN 0.377 nan 8.190 nan 0.000 0.445 30 K N -0.010 120.389 120.400 -0.002 0.000 2.002 30 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 30 K C 2.033 178.626 176.600 -0.011 0.000 1.048 30 K CA 1.650 57.935 56.287 -0.004 0.000 0.930 30 K CB -0.748 31.747 32.500 -0.009 0.000 0.714 30 K HN 0.445 nan 8.250 nan 0.000 0.438 31 L N 1.111 122.319 121.223 -0.025 0.000 2.275 31 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 31 L C 1.909 178.765 176.870 -0.024 0.000 1.119 31 L CA 1.397 56.219 54.840 -0.030 0.000 0.790 31 L CB -0.313 41.717 42.059 -0.048 0.000 0.919 31 L HN 0.169 nan 8.230 nan 0.000 0.443 32 S N -1.978 113.711 115.700 -0.019 0.000 2.556 32 S HA 0.053 4.523 4.470 -0.000 0.000 0.216 32 S C 0.610 175.215 174.600 0.007 0.000 0.970 32 S CA -0.365 57.830 58.200 -0.008 0.000 0.912 32 S CB 0.029 63.224 63.200 -0.008 0.000 0.790 32 S HN 0.407 nan 8.310 nan 0.000 0.504 33 E N 0.495 120.700 120.200 0.008 0.000 2.389 33 E HA -0.184 4.166 4.350 -0.000 0.000 0.243 33 E C 0.094 176.711 176.600 0.028 0.000 1.154 33 E CA 0.647 57.056 56.400 0.014 0.000 0.723 33 E CB -1.789 27.918 29.700 0.010 0.000 1.261 33 E HN 0.573 nan 8.360 nan 0.000 0.390 34 S N -0.803 114.920 115.700 0.039 0.000 2.702 34 S HA 0.735 5.205 4.470 -0.000 0.000 0.272 34 S C -0.408 174.231 174.600 0.065 0.000 1.068 34 S CA 0.230 58.468 58.200 0.063 0.000 0.964 34 S CB 1.500 64.754 63.200 0.091 0.000 1.307 34 S HN 0.326 nan 8.310 nan 0.000 0.567 35 S N -0.399 115.355 115.700 0.091 0.000 2.588 35 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 35 S C -0.041 174.628 174.600 0.116 0.000 1.130 35 S CA -0.950 57.300 58.200 0.084 0.000 0.855 35 S CB 1.533 64.775 63.200 0.069 0.000 1.116 35 S HN 0.673 nan 8.310 nan 0.000 0.472 36 K N 0.903 121.363 120.400 0.099 0.000 2.103 36 K HA -0.063 4.256 4.320 -0.000 0.000 0.207 36 K C 2.097 178.802 176.600 0.174 0.000 1.048 36 K CA 1.613 57.974 56.287 0.124 0.000 0.930 36 K CB -0.705 31.844 32.500 0.083 0.000 0.716 36 K HN 0.757 nan 8.250 nan 0.000 0.444 37 G N 1.389 110.272 108.800 0.139 0.000 2.421 37 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 37 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 37 G C 1.289 176.329 174.900 0.233 0.000 1.171 37 G CA 0.817 46.015 45.100 0.165 0.000 0.775 37 G HN 0.364 nan 8.290 nan 0.000 0.543 38 N N 0.038 118.855 118.700 0.196 0.000 2.188 38 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 38 N C 2.299 178.038 175.510 0.382 0.000 1.018 38 N CA 0.797 53.998 53.050 0.251 0.000 0.858 38 N CB -0.059 38.566 38.487 0.230 0.000 0.989 38 N HN 0.346 nan 8.380 nan 0.000 0.426 39 L N 0.199 121.630 121.223 0.347 0.000 2.093 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 39 L C 2.344 179.437 176.870 0.371 0.000 1.085 39 L CA 1.126 56.214 54.840 0.414 0.000 0.755 39 L CB -0.470 41.775 42.059 0.309 0.000 0.904 39 L HN 0.225 nan 8.230 nan 0.000 0.435 40 Y N -0.584 119.844 120.300 0.213 0.000 2.163 40 Y HA -0.354 4.196 4.550 -0.000 0.000 0.288 40 Y C 2.401 178.358 175.900 0.096 0.000 1.136 40 Y CA 2.060 60.252 58.100 0.154 0.000 1.147 40 Y CB -0.768 37.762 38.460 0.118 0.000 0.987 40 Y HN 0.352 nan 8.280 nan 0.000 0.509 41 Y N -0.310 119.941 120.300 -0.082 0.000 2.315 41 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 41 Y C 2.080 177.714 175.900 -0.443 0.000 1.154 41 Y CA 2.184 60.123 58.100 -0.269 0.000 1.229 41 Y CB -0.428 37.900 38.460 -0.220 0.000 0.980 41 Y HN 0.275 nan 8.280 nan 0.000 0.540 42 H N -2.275 116.561 119.070 -0.390 0.000 2.516 42 H HA 0.136 4.691 4.556 -0.000 0.000 0.284 42 H C 0.687 175.268 175.328 -1.245 0.000 0.999 42 H CA 1.351 56.880 56.048 -0.866 0.000 1.303 42 H CB 0.105 29.339 29.762 -0.879 0.000 1.452 42 H HN 0.449 nan 8.280 nan 0.000 0.530 43 F N -0.700 119.232 119.950 -0.030 0.000 2.876 43 F HA 0.179 4.706 4.527 -0.000 0.000 0.344 43 F C 1.189 176.927 175.800 -0.103 0.000 1.029 43 F CA -0.172 57.803 58.000 -0.042 0.000 1.154 43 F CB 0.826 39.852 39.000 0.043 0.000 1.040 43 F HN -0.195 nan 8.300 nan 0.000 0.576 44 K N -0.004 120.321 120.400 -0.125 0.000 8.623 44 K HA -0.221 4.098 4.320 -0.000 0.000 0.494 44 K C 0.535 177.219 176.600 0.141 0.000 0.366 44 K CA 2.227 58.386 56.287 -0.212 0.000 1.954 44 K CB -1.697 30.683 32.500 -0.200 0.000 0.699 44 K HN 0.472 nan 8.250 nan 0.000 0.968 45 T N -2.723 111.937 114.554 0.177 0.000 2.906 45 T HA 0.548 4.897 4.350 -0.000 0.000 0.295 45 T C 0.690 175.528 174.700 0.230 0.000 1.075 45 T CA -0.352 61.876 62.100 0.212 0.000 1.005 45 T CB 2.395 71.380 68.868 0.195 0.000 1.136 45 T HN 0.262 nan 8.240 nan 0.000 0.498 46 K N 0.393 120.932 120.400 0.232 0.000 2.103 46 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 46 K C 1.694 178.498 176.600 0.339 0.000 1.048 46 K CA 1.948 58.388 56.287 0.255 0.000 0.930 46 K CB -0.195 32.423 32.500 0.196 0.000 0.716 46 K HN 0.721 nan 8.250 nan 0.000 0.444 47 E N 0.363 120.767 120.200 0.340 0.000 2.085 47 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 47 E C 1.726 178.437 176.600 0.186 0.000 0.994 47 E CA 1.729 58.303 56.400 0.290 0.000 0.801 47 E CB -0.208 29.520 29.700 0.048 0.000 0.743 47 E HN 0.402 nan 8.360 nan 0.000 0.453 48 N N -0.128 118.677 118.700 0.176 0.000 2.142 48 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 48 N C 1.686 177.296 175.510 0.167 0.000 1.023 48 N CA 0.405 53.552 53.050 0.162 0.000 0.852 48 N CB 0.009 38.600 38.487 0.174 0.000 0.998 48 N HN 0.062 nan 8.380 nan 0.000 0.424 49 L N -0.208 121.108 121.223 0.154 0.000 1.990 49 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 49 L C 1.930 178.759 176.870 -0.069 0.000 1.072 49 L CA 1.514 56.285 54.840 -0.115 0.000 0.755 49 L CB -0.364 41.625 42.059 -0.116 0.000 0.889 49 L HN 0.265 nan 8.230 nan 0.000 0.432 50 F N 0.087 119.960 119.950 -0.127 0.000 2.161 50 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 50 F C 2.204 177.757 175.800 -0.411 0.000 1.089 50 F CA 1.439 59.219 58.000 -0.365 0.000 1.282 50 F CB 0.012 38.582 39.000 -0.716 0.000 1.010 50 F HN -0.000 nan 8.300 nan 0.000 0.485 51 L N -0.207 120.842 121.223 -0.289 0.000 2.275 51 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 51 L C 2.229 179.006 176.870 -0.156 0.000 1.119 51 L CA 1.018 55.729 54.840 -0.216 0.000 0.790 51 L CB -0.447 41.605 42.059 -0.013 0.000 0.919 51 L HN 0.106 nan 8.230 nan 0.000 0.443 52 E N 0.522 120.661 120.200 -0.101 0.000 2.076 52 E HA -0.151 4.198 4.350 -0.000 0.000 0.190 52 E C 2.123 178.662 176.600 -0.101 0.000 0.979 52 E CA 1.038 57.426 56.400 -0.021 0.000 0.807 52 E CB 0.041 29.822 29.700 0.135 0.000 0.761 52 E HN 0.206 nan 8.360 nan 0.000 0.454 53 I N 0.534 120.974 120.570 -0.218 0.000 2.127 53 I HA -0.251 3.918 4.170 -0.000 0.000 0.241 53 I C 2.131 178.111 176.117 -0.228 0.000 1.075 53 I CA 0.841 62.006 61.300 -0.225 0.000 1.334 53 I CB -1.121 36.675 38.000 -0.340 0.000 1.040 53 I HN 0.220 nan 8.210 nan 0.000 0.405 54 L N 0.925 121.924 121.223 -0.374 0.000 2.081 54 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 54 L C 2.178 178.995 176.870 -0.089 0.000 1.080 54 L CA 1.817 56.505 54.840 -0.253 0.000 0.754 54 L CB -1.590 40.280 42.059 -0.315 0.000 0.893 54 L HN 0.295 nan 8.230 nan 0.000 0.433 55 N N -1.089 117.562 118.700 -0.081 0.000 2.106 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 55 N C 1.766 177.267 175.510 -0.015 0.000 1.029 55 N CA 0.939 53.966 53.050 -0.039 0.000 0.848 55 N CB -0.006 38.468 38.487 -0.023 0.000 1.007 55 N HN 0.135 nan 8.380 nan 0.000 0.423 56 I N 1.329 121.892 120.570 -0.012 0.000 2.179 56 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 56 I C 1.972 178.115 176.117 0.045 0.000 1.088 56 I CA 1.321 62.630 61.300 0.015 0.000 1.357 56 I CB -1.144 36.862 38.000 0.010 0.000 1.051 56 I HN 0.249 nan 8.210 nan 0.000 0.409 57 E N 0.531 120.758 120.200 0.046 0.000 2.085 57 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 57 E C 2.028 178.726 176.600 0.163 0.000 0.994 57 E CA 1.412 57.884 56.400 0.119 0.000 0.801 57 E CB -0.374 29.405 29.700 0.133 0.000 0.743 57 E HN 0.573 nan 8.360 nan 0.000 0.453 58 Q N 1.085 120.952 119.800 0.110 0.000 2.061 58 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 58 Q C 2.106 178.175 176.000 0.115 0.000 0.984 58 Q CA 2.445 58.297 55.803 0.082 0.000 0.846 58 Q CB -0.498 28.163 28.738 -0.129 0.000 0.902 58 Q HN 0.049 nan 8.270 nan 0.000 0.421 59 S N 0.694 116.435 115.700 0.068 0.000 2.353 59 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 59 S C 1.736 176.398 174.600 0.103 0.000 1.035 59 S CA 1.594 59.834 58.200 0.066 0.000 1.025 59 S CB -0.305 62.919 63.200 0.040 0.000 0.902 59 S HN 0.469 nan 8.310 nan 0.000 0.440 60 K N 0.505 120.980 120.400 0.124 0.000 2.032 60 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 60 K C 1.989 178.685 176.600 0.160 0.000 1.048 60 K CA 1.454 57.818 56.287 0.128 0.000 0.927 60 K CB -0.366 32.221 32.500 0.144 0.000 0.712 60 K HN 0.551 nan 8.250 nan 0.000 0.441 61 W N 2.663 124.006 121.300 0.073 0.000 2.335 61 W HA -0.276 4.384 4.660 -0.000 0.000 0.311 61 W C 1.892 178.498 176.519 0.145 0.000 1.213 61 W CA 1.692 59.091 57.345 0.090 0.000 1.274 61 W CB -0.268 29.250 29.460 0.097 0.000 1.148 61 W HN 0.256 nan 8.180 nan 0.000 0.498 62 Q N 0.187 120.079 119.800 0.153 0.000 2.030 62 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 62 Q C 2.436 178.454 176.000 0.030 0.000 0.986 62 Q CA 2.216 58.081 55.803 0.103 0.000 0.843 62 Q CB -0.562 28.252 28.738 0.127 0.000 0.904 62 Q HN 0.115 nan 8.270 nan 0.000 0.420 63 E N 0.610 120.821 120.200 0.018 0.000 2.049 63 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 63 E C 1.881 178.451 176.600 -0.050 0.000 1.007 63 E CA 1.812 58.206 56.400 -0.010 0.000 0.809 63 E CB -0.115 29.589 29.700 0.007 0.000 0.749 63 E HN 0.452 nan 8.360 nan 0.000 0.450 64 Q N -0.349 119.407 119.800 -0.074 0.000 2.077 64 Q HA -0.177 4.162 4.340 -0.000 0.000 0.206 64 Q C 2.084 178.016 176.000 -0.113 0.000 0.989 64 Q CA 1.836 57.575 55.803 -0.107 0.000 0.853 64 Q CB -0.565 28.083 28.738 -0.150 0.000 0.907 64 Q HN 0.532 nan 8.270 nan 0.000 0.418 65 W N 1.786 122.827 121.300 -0.431 0.000 2.331 65 W HA -0.272 4.388 4.660 -0.000 0.000 0.291 65 W C 1.874 178.290 176.519 -0.172 0.000 1.214 65 W CA 1.244 58.379 57.345 -0.349 0.000 1.228 65 W CB 0.039 29.288 29.460 -0.353 0.000 1.135 65 W HN 0.130 nan 8.180 nan 0.000 0.537 66 K N 0.799 121.052 120.400 -0.244 0.000 2.025 66 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 66 K C 2.150 178.571 176.600 -0.299 0.000 1.049 66 K CA 1.704 57.802 56.287 -0.315 0.000 0.933 66 K CB -0.168 32.240 32.500 -0.152 0.000 0.714 66 K HN 0.045 nan 8.250 nan 0.000 0.438 67 K N 0.221 120.502 120.400 -0.198 0.000 2.031 67 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 67 K C 2.109 178.599 176.600 -0.183 0.000 1.049 67 K CA 1.462 57.656 56.287 -0.155 0.000 0.939 67 K CB -0.053 32.391 32.500 -0.093 0.000 0.717 67 K HN 0.078 nan 8.250 nan 0.000 0.438 68 E N 1.627 121.717 120.200 -0.183 0.000 2.153 68 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 68 E C 1.762 178.197 176.600 -0.274 0.000 0.988 68 E CA 1.310 57.629 56.400 -0.136 0.000 0.811 68 E CB -0.011 29.704 29.700 0.025 0.000 0.746 68 E HN 0.349 nan 8.360 nan 0.000 0.466 69 Q N -0.174 119.212 119.800 -0.690 0.000 2.515 69 Q HA -0.042 4.298 4.340 -0.000 0.000 0.212 69 Q C 1.640 177.406 176.000 -0.389 0.000 0.970 69 Q CA 0.649 55.948 55.803 -0.840 0.000 0.941 69 Q CB -0.161 27.660 28.738 -1.529 0.000 0.998 69 Q HN 0.368 nan 8.270 nan 0.000 0.518 70 I N 0.934 121.341 120.570 -0.273 0.000 2.761 70 I HA -0.144 4.026 4.170 -0.000 0.000 0.261 70 I C 1.484 177.543 176.117 -0.098 0.000 1.198 70 I CA 0.749 61.951 61.300 -0.163 0.000 1.482 70 I CB 0.045 37.964 38.000 -0.135 0.000 1.100 70 I HN 0.157 nan 8.210 nan 0.000 0.445 71 K N 1.365 121.717 120.400 -0.081 0.000 2.551 71 K HA 0.215 4.534 4.320 -0.000 0.000 0.192 71 K C 0.406 177.007 176.600 0.002 0.000 1.027 71 K CA 0.055 56.326 56.287 -0.026 0.000 1.059 71 K CB 0.175 32.675 32.500 -0.001 0.000 0.831 71 K HN 0.162 nan 8.250 nan 0.000 0.508 72 A N 1.637 124.450 122.820 -0.013 0.000 2.545 72 A HA 0.186 4.505 4.320 -0.000 0.000 0.300 72 A C 0.679 178.271 177.584 0.013 0.000 1.252 72 A CA -0.708 51.352 52.037 0.038 0.000 0.753 72 A CB 0.831 19.893 19.000 0.104 0.000 1.144 72 A HN 0.063 nan 8.150 nan 0.000 0.457 73 K N 1.394 121.804 120.400 0.015 0.000 1.985 73 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 73 K C 1.244 177.847 176.600 0.006 0.000 1.047 73 K CA 2.056 58.342 56.287 -0.001 0.000 0.932 73 K CB -0.127 32.372 32.500 -0.002 0.000 0.716 73 K HN 0.773 nan 8.250 nan 0.000 0.439 74 T N -1.387 113.184 114.554 0.029 0.000 2.902 74 T HA 0.154 4.503 4.350 -0.000 0.000 0.280 74 T C 0.863 175.608 174.700 0.075 0.000 0.992 74 T CA -0.825 61.287 62.100 0.020 0.000 1.015 74 T CB 1.202 70.080 68.868 0.016 0.000 1.044 74 T HN 0.114 nan 8.240 nan 0.000 0.520 75 N N 0.480 119.198 118.700 0.030 0.000 2.309 75 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 75 N C 1.984 177.720 175.510 0.377 0.000 1.018 75 N CA 0.727 53.871 53.050 0.156 0.000 0.876 75 N CB -0.333 38.190 38.487 0.060 0.000 0.972 75 N HN 0.707 nan 8.380 nan 0.000 0.434 76 R N 1.669 122.349 120.500 0.301 0.000 2.096 76 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 76 R C 1.593 178.221 176.300 0.545 0.000 1.127 76 R CA 1.390 57.804 56.100 0.524 0.000 0.968 76 R CB 0.037 30.575 30.300 0.397 0.000 0.861 76 R HN 0.232 nan 8.270 nan 0.000 0.440 77 E N 0.209 120.653 120.200 0.406 0.000 2.072 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 77 E C 1.964 178.813 176.600 0.414 0.000 0.985 77 E CA 1.256 57.892 56.400 0.393 0.000 0.801 77 E CB 0.120 29.954 29.700 0.224 0.000 0.750 77 E HN 0.313 nan 8.360 nan 0.000 0.452 78 K N 0.183 120.807 120.400 0.374 0.000 2.103 78 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 78 K C 2.044 178.938 176.600 0.490 0.000 1.048 78 K CA 1.094 57.653 56.287 0.453 0.000 0.930 78 K CB -0.278 32.449 32.500 0.377 0.000 0.716 78 K HN 0.090 nan 8.250 nan 0.000 0.444 79 F N 1.092 121.195 119.950 0.256 0.000 2.069 79 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 79 F C 2.064 177.978 175.800 0.190 0.000 1.113 79 F CA 1.414 59.501 58.000 0.144 0.000 1.214 79 F CB -0.614 38.405 39.000 0.031 0.000 0.978 79 F HN -0.041 nan 8.300 nan 0.000 0.474 80 Y N -0.075 120.382 120.300 0.261 0.000 2.053 80 Y HA -0.287 4.263 4.550 -0.000 0.000 0.277 80 Y C 2.408 178.354 175.900 0.077 0.000 1.159 80 Y CA 2.090 60.264 58.100 0.124 0.000 1.125 80 Y CB -1.262 37.309 38.460 0.185 0.000 0.969 80 Y HN 0.199 nan 8.280 nan 0.000 0.492 81 L N -0.943 120.489 121.223 0.348 0.000 1.989 81 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 81 L C 2.205 179.174 176.870 0.165 0.000 1.071 81 L CA 1.911 56.919 54.840 0.281 0.000 0.749 81 L CB -1.357 40.934 42.059 0.387 0.000 0.890 81 L HN 0.327 nan 8.230 nan 0.000 0.431 82 Y N 0.778 121.043 120.300 -0.059 0.000 2.151 82 Y HA -0.309 4.240 4.550 -0.000 0.000 0.284 82 Y C 2.359 178.085 175.900 -0.289 0.000 1.166 82 Y CA 2.418 60.227 58.100 -0.486 0.000 1.163 82 Y CB -0.541 37.451 38.460 -0.780 0.000 0.974 82 Y HN 0.474 nan 8.280 nan 0.000 0.511 83 N N -0.437 118.156 118.700 -0.178 0.000 2.142 83 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 83 N C 1.632 177.048 175.510 -0.157 0.000 1.023 83 N CA 1.185 54.117 53.050 -0.197 0.000 0.852 83 N CB -0.172 38.188 38.487 -0.212 0.000 0.998 83 N HN 0.518 nan 8.380 nan 0.000 0.424 84 E N 0.912 121.072 120.200 -0.067 0.000 2.051 84 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 84 E C 1.925 178.491 176.600 -0.057 0.000 0.991 84 E CA 0.843 57.229 56.400 -0.024 0.000 0.799 84 E CB -0.097 29.630 29.700 0.044 0.000 0.748 84 E HN 0.196 nan 8.360 nan 0.000 0.449 85 L N 1.088 122.272 121.223 -0.065 0.000 2.079 85 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 85 L C 2.405 179.247 176.870 -0.047 0.000 1.081 85 L CA 1.531 56.358 54.840 -0.022 0.000 0.752 85 L CB -0.448 41.599 42.059 -0.020 0.000 0.896 85 L HN -0.004 nan 8.230 nan 0.000 0.433 86 S N -0.698 114.873 115.700 -0.215 0.000 2.382 86 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 86 S C 1.881 176.292 174.600 -0.315 0.000 1.027 86 S CA 1.436 59.405 58.200 -0.384 0.000 0.991 86 S CB -0.405 62.502 63.200 -0.488 0.000 0.823 86 S HN 0.414 nan 8.310 nan 0.000 0.469 87 L N 1.405 122.505 121.223 -0.204 0.000 2.034 87 L HA -0.113 4.227 4.340 -0.000 0.000 0.203 87 L C 2.799 179.605 176.870 -0.106 0.000 1.074 87 L CA 1.823 56.578 54.840 -0.142 0.000 0.748 87 L CB -0.997 41.012 42.059 -0.082 0.000 0.905 87 L HN 0.473 nan 8.230 nan 0.000 0.439 88 T N -3.164 111.339 114.554 -0.086 0.000 2.643 88 T HA -0.252 4.098 4.350 -0.000 0.000 0.264 88 T C 1.919 176.424 174.700 -0.324 0.000 1.045 88 T CA 2.028 64.075 62.100 -0.088 0.000 1.155 88 T CB -1.569 67.297 68.868 -0.003 0.000 0.863 88 T HN 0.582 nan 8.240 nan 0.000 0.420 89 T N 0.276 114.645 114.554 -0.307 0.000 2.778 89 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 89 T C 1.860 176.216 174.700 -0.573 0.000 1.050 89 T CA 1.747 63.541 62.100 -0.510 0.000 1.137 89 T CB -0.730 68.103 68.868 -0.058 0.000 0.860 89 T HN 0.601 nan 8.240 nan 0.000 0.468 90 E N -0.722 119.237 120.200 -0.403 0.000 2.358 90 E HA 0.048 4.397 4.350 -0.000 0.000 0.195 90 E C 1.587 178.059 176.600 -0.213 0.000 1.010 90 E CA 0.169 56.374 56.400 -0.326 0.000 0.856 90 E CB -0.227 29.250 29.700 -0.372 0.000 0.795 90 E HN 0.703 nan 8.360 nan 0.000 0.504 91 Y N 0.167 120.293 120.300 -0.290 0.000 2.165 91 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 91 Y C 1.072 176.973 175.900 0.001 0.000 1.155 91 Y CA 1.547 59.587 58.100 -0.099 0.000 1.164 91 Y CB 0.175 38.600 38.460 -0.058 0.000 0.978 91 Y HN 0.147 nan 8.280 nan 0.000 0.513 92 Y N -2.759 117.678 120.300 0.229 0.000 2.722 92 Y HA 0.312 4.861 4.550 -0.000 0.000 0.314 92 Y C -1.333 174.667 175.900 0.167 0.000 1.008 92 Y CA -2.061 56.145 58.100 0.177 0.000 1.294 92 Y CB -1.527 37.056 38.460 0.205 0.000 1.231 92 Y HN 0.065 nan 8.280 nan 0.000 0.558 93 Y N 3.419 123.736 120.300 0.028 0.000 2.367 93 Y HA 0.392 4.942 4.550 -0.000 0.000 0.342 93 Y C -1.606 174.309 175.900 0.024 0.000 0.979 93 Y CA -2.579 55.536 58.100 0.025 0.000 1.161 93 Y CB 1.611 40.009 38.460 -0.102 0.000 1.155 93 Y HN 0.077 nan 8.280 nan 0.000 0.503 94 P HA -0.189 nan 4.420 nan 0.000 0.217 94 P C 1.408 178.523 177.300 -0.308 0.000 1.150 94 P CA 1.337 64.297 63.100 -0.232 0.000 0.832 94 P CB 0.316 31.914 31.700 -0.170 0.000 0.787 95 L N -1.192 119.636 121.223 -0.657 0.000 2.291 95 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 95 L C 2.548 179.340 176.870 -0.130 0.000 1.120 95 L CA 0.791 55.411 54.840 -0.367 0.000 0.799 95 L CB -0.554 41.247 42.059 -0.430 0.000 0.925 95 L HN -0.057 nan 8.230 nan 0.000 0.446 96 Q N 0.737 120.485 119.800 -0.087 0.000 2.182 96 Q HA -0.294 4.046 4.340 -0.000 0.000 0.213 96 Q C 1.801 177.786 176.000 -0.025 0.000 1.000 96 Q CA 2.221 58.046 55.803 0.036 0.000 0.889 96 Q CB -0.201 28.541 28.738 0.006 0.000 0.932 96 Q HN 0.498 nan 8.270 nan 0.000 0.415 97 N N -1.000 117.678 118.700 -0.036 0.000 2.270 97 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 97 N C 1.479 176.996 175.510 0.012 0.000 1.016 97 N CA 1.094 54.129 53.050 -0.025 0.000 0.870 97 N CB -0.216 38.257 38.487 -0.024 0.000 0.979 97 N HN 0.380 nan 8.380 nan 0.000 0.431 98 A N 1.366 124.214 122.820 0.047 0.000 1.898 98 A HA -0.052 4.267 4.320 -0.000 0.000 0.216 98 A C 2.173 179.776 177.584 0.032 0.000 1.181 98 A CA 0.791 52.855 52.037 0.045 0.000 0.620 98 A CB -0.387 18.695 19.000 0.137 0.000 0.819 98 A HN 0.025 nan 8.150 nan 0.000 0.442 99 I N 0.389 121.068 120.570 0.182 0.000 2.099 99 I HA -0.275 3.894 4.170 -0.000 0.000 0.239 99 I C 2.359 178.559 176.117 0.138 0.000 1.066 99 I CA 1.347 62.790 61.300 0.237 0.000 1.324 99 I CB -0.590 37.484 38.000 0.124 0.000 1.037 99 I HN 0.321 nan 8.210 nan 0.000 0.401 100 I N -0.030 120.559 120.570 0.031 0.000 2.151 100 I HA -0.353 3.816 4.170 -0.000 0.000 0.243 100 I C 2.480 178.615 176.117 0.030 0.000 1.080 100 I CA 1.581 62.882 61.300 0.002 0.000 1.339 100 I CB -0.546 37.416 38.000 -0.063 0.000 1.039 100 I HN 0.339 nan 8.210 nan 0.000 0.409 101 E N 0.415 120.622 120.200 0.012 0.000 2.033 101 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 101 E C 2.091 178.670 176.600 -0.035 0.000 1.011 101 E CA 1.895 58.300 56.400 0.009 0.000 0.815 101 E CB -0.275 29.457 29.700 0.054 0.000 0.755 101 E HN 0.419 nan 8.360 nan 0.000 0.451 102 F N 0.393 120.136 119.950 -0.344 0.000 2.025 102 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 102 F C 2.405 178.139 175.800 -0.110 0.000 1.132 102 F CA 2.025 59.714 58.000 -0.518 0.000 1.191 102 F CB -0.462 38.040 39.000 -0.830 0.000 0.963 102 F HN 0.080 nan 8.300 nan 0.000 0.481 103 Y N 1.204 121.437 120.300 -0.111 0.000 2.114 103 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 103 Y C 2.479 178.224 175.900 -0.258 0.000 1.165 103 Y CA 2.137 60.129 58.100 -0.180 0.000 1.148 103 Y CB -0.998 37.397 38.460 -0.108 0.000 0.972 103 Y HN 0.186 nan 8.280 nan 0.000 0.504 104 T N -1.945 112.531 114.554 -0.130 0.000 3.434 104 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 104 T C 1.002 175.596 174.700 -0.177 0.000 1.050 104 T CA 0.524 62.502 62.100 -0.204 0.000 0.952 104 T CB -0.047 68.777 68.868 -0.072 0.000 1.046 104 T HN 0.529 nan 8.240 nan 0.000 0.590 105 E N -0.217 119.831 120.200 -0.254 0.000 2.603 105 E HA 0.103 4.452 4.350 -0.000 0.000 0.218 105 E C -0.516 175.713 176.600 -0.618 0.000 0.878 105 E CA 0.028 56.233 56.400 -0.325 0.000 1.348 105 E CB 0.668 30.226 29.700 -0.236 0.000 1.318 105 E HN 0.659 nan 8.360 nan 0.000 0.673 106 Y N -0.287 119.756 120.300 -0.427 0.000 2.716 106 Y HA 0.227 4.777 4.550 -0.000 0.000 0.260 106 Y C 1.111 176.857 175.900 -0.258 0.000 1.141 106 Y CA -0.257 57.607 58.100 -0.394 0.000 1.168 106 Y CB 0.243 38.303 38.460 -0.666 0.000 1.189 106 Y HN 0.098 nan 8.280 nan 0.000 0.549 107 Y N 1.254 121.343 120.300 -0.352 0.000 2.395 107 Y HA -0.190 4.359 4.550 -0.000 0.000 0.293 107 Y C 2.177 177.946 175.900 -0.218 0.000 1.123 107 Y CA 1.029 58.925 58.100 -0.340 0.000 1.227 107 Y CB 0.476 38.732 38.460 -0.341 0.000 1.012 107 Y HN 0.235 nan 8.280 nan 0.000 0.552 108 K N -0.842 119.495 120.400 -0.106 0.000 2.137 108 K HA 0.047 4.366 4.320 -0.000 0.000 0.202 108 K C 0.469 177.005 176.600 -0.107 0.000 1.052 108 K CA 0.878 57.079 56.287 -0.143 0.000 0.961 108 K CB -0.459 31.954 32.500 -0.145 0.000 0.741 108 K HN -0.123 nan 8.250 nan 0.000 0.452 109 T N 2.964 117.464 114.554 -0.089 0.000 2.751 109 T HA 0.111 4.460 4.350 -0.000 0.000 0.290 109 T C 0.237 174.949 174.700 0.020 0.000 0.919 109 T CA -0.431 61.663 62.100 -0.009 0.000 1.136 109 T CB 0.645 69.569 68.868 0.093 0.000 0.875 109 T HN 0.217 nan 8.240 nan 0.000 0.532 110 N N 1.652 120.355 118.700 0.005 0.000 2.461 110 N HA -0.038 4.701 4.740 -0.000 0.000 0.188 110 N C 1.914 177.442 175.510 0.031 0.000 1.134 110 N CA 0.149 53.204 53.050 0.008 0.000 0.878 110 N CB 0.278 38.760 38.487 -0.008 0.000 0.972 110 N HN 0.485 nan 8.380 nan 0.000 0.456 111 S N 0.946 116.676 115.700 0.051 0.000 2.348 111 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 111 S C 1.741 176.378 174.600 0.063 0.000 1.033 111 S CA 0.317 58.552 58.200 0.059 0.000 0.974 111 S CB 0.102 63.347 63.200 0.075 0.000 0.868 111 S HN 0.068 nan 8.310 nan 0.000 0.459 112 I N 2.820 123.436 120.570 0.076 0.000 2.756 112 I HA -0.086 4.084 4.170 -0.000 0.000 0.262 112 I C 1.823 177.979 176.117 0.065 0.000 1.225 112 I CA 0.864 62.200 61.300 0.060 0.000 1.472 112 I CB -1.823 36.182 38.000 0.009 0.000 1.094 112 I HN 0.467 nan 8.210 nan 0.000 0.454 113 N N 0.484 119.219 118.700 0.057 0.000 2.430 113 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 113 N C 1.787 177.335 175.510 0.063 0.000 1.032 113 N CA 0.529 53.614 53.050 0.058 0.000 0.893 113 N CB 0.143 38.655 38.487 0.041 0.000 0.957 113 N HN 0.391 nan 8.380 nan 0.000 0.442 114 E N 1.838 122.072 120.200 0.057 0.000 2.004 114 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 114 E C 1.533 178.169 176.600 0.059 0.000 0.987 114 E CA 1.350 57.781 56.400 0.051 0.000 0.822 114 E CB 0.132 29.858 29.700 0.042 0.000 0.779 114 E HN 0.093 nan 8.360 nan 0.000 0.458 115 K N 0.268 120.705 120.400 0.062 0.000 2.097 115 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 115 K C 2.070 178.722 176.600 0.087 0.000 1.049 115 K CA 0.953 57.279 56.287 0.065 0.000 0.933 115 K CB -0.239 32.300 32.500 0.065 0.000 0.717 115 K HN 0.156 nan 8.250 nan 0.000 0.442 116 M N 0.770 120.437 119.600 0.113 0.000 2.202 116 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 116 M C 1.584 177.968 176.300 0.139 0.000 1.063 116 M CA 1.508 56.899 55.300 0.152 0.000 1.097 116 M CB -0.721 31.974 32.600 0.159 0.000 1.382 116 M HN 0.180 nan 8.290 nan 0.000 0.413 117 N N -0.186 118.579 118.700 0.108 0.000 2.368 117 N HA -0.067 4.673 4.740 -0.000 0.000 0.176 117 N C 1.324 176.883 175.510 0.082 0.000 1.021 117 N CA 0.810 53.920 53.050 0.100 0.000 0.888 117 N CB 0.219 38.756 38.487 0.083 0.000 0.995 117 N HN -0.012 nan 8.380 nan 0.000 0.437 118 K N 0.163 120.600 120.400 0.063 0.000 2.147 118 K HA -0.003 4.316 4.320 -0.000 0.000 0.205 118 K C 1.511 178.127 176.600 0.028 0.000 1.049 118 K CA 0.411 56.722 56.287 0.039 0.000 0.936 118 K CB -0.417 32.099 32.500 0.027 0.000 0.722 118 K HN 0.130 nan 8.250 nan 0.000 0.446 119 L N 1.471 122.723 121.223 0.048 0.000 2.005 119 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 119 L C 1.590 178.512 176.870 0.086 0.000 1.072 119 L CA 1.829 56.690 54.840 0.034 0.000 0.744 119 L CB -0.536 41.579 42.059 0.093 0.000 0.895 119 L HN 0.214 nan 8.230 nan 0.000 0.433 120 E N -0.585 119.722 120.200 0.179 0.000 2.077 120 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 120 E C 1.925 178.642 176.600 0.195 0.000 0.989 120 E CA 1.523 58.075 56.400 0.253 0.000 0.800 120 E CB -0.320 29.490 29.700 0.183 0.000 0.746 120 E HN 0.642 nan 8.360 nan 0.000 0.452 121 N N 0.827 119.597 118.700 0.117 0.000 2.104 121 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 121 N C 1.684 177.236 175.510 0.070 0.000 1.024 121 N CA 0.918 54.026 53.050 0.096 0.000 0.853 121 N CB -0.010 38.514 38.487 0.063 0.000 1.008 121 N HN 0.075 nan 8.380 nan 0.000 0.424 122 K N 0.250 120.643 120.400 -0.011 0.000 2.103 122 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 122 K C 1.585 178.135 176.600 -0.084 0.000 1.048 122 K CA 1.325 57.553 56.287 -0.097 0.000 0.930 122 K CB -0.240 32.121 32.500 -0.232 0.000 0.716 122 K HN 0.365 nan 8.250 nan 0.000 0.444 123 Y N 0.836 121.186 120.300 0.083 0.000 2.242 123 Y HA -0.121 4.428 4.550 -0.000 0.000 0.291 123 Y C 2.094 178.087 175.900 0.154 0.000 1.137 123 Y CA 0.738 58.897 58.100 0.099 0.000 1.181 123 Y CB -0.131 38.344 38.460 0.025 0.000 0.989 123 Y HN -0.007 nan 8.280 nan 0.000 0.527 124 I N -0.259 120.498 120.570 0.311 0.000 2.493 124 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 124 I C 1.419 177.714 176.117 0.298 0.000 1.160 124 I CA 0.945 62.449 61.300 0.340 0.000 1.445 124 I CB -0.381 37.780 38.000 0.269 0.000 1.086 124 I HN 0.196 nan 8.210 nan 0.000 0.433 125 D N 1.696 122.210 120.400 0.190 0.000 2.149 125 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 125 D C 2.315 178.702 176.300 0.145 0.000 0.990 125 D CA 1.526 55.621 54.000 0.158 0.000 0.839 125 D CB -0.217 40.622 40.800 0.065 0.000 0.948 125 D HN 0.345 nan 8.370 nan 0.000 0.460 126 A N 0.250 123.093 122.820 0.038 0.000 1.903 126 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 126 A C 2.078 179.498 177.584 -0.274 0.000 1.191 126 A CA 1.471 53.395 52.037 -0.189 0.000 0.638 126 A CB -1.132 17.523 19.000 -0.575 0.000 0.823 126 A HN 0.261 nan 8.150 nan 0.000 0.451 127 Y N -1.308 118.929 120.300 -0.106 0.000 2.220 127 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 127 Y C 2.553 178.494 175.900 0.069 0.000 1.129 127 Y CA 1.388 59.436 58.100 -0.086 0.000 1.161 127 Y CB -0.639 37.887 38.460 0.111 0.000 0.997 127 Y HN 0.549 nan 8.280 nan 0.000 0.522 128 H N -0.073 119.174 119.070 0.295 0.000 2.319 128 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 128 H C 2.162 177.622 175.328 0.221 0.000 1.097 128 H CA 2.138 58.358 56.048 0.286 0.000 1.285 128 H CB -0.255 29.628 29.762 0.201 0.000 1.368 128 H HN 0.190 nan 8.280 nan 0.000 0.495 129 V N 1.624 121.735 119.914 0.330 0.000 2.343 129 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 129 V C 2.915 179.115 176.094 0.176 0.000 1.051 129 V CA 1.376 63.821 62.300 0.241 0.000 1.036 129 V CB -0.512 31.410 31.823 0.164 0.000 0.654 129 V HN 0.318 nan 8.190 nan 0.000 0.451 130 I N -0.194 120.430 120.570 0.089 0.000 2.091 130 I HA -0.246 3.924 4.170 -0.000 0.000 0.239 130 I C 2.441 178.689 176.117 0.218 0.000 1.061 130 I CA 2.132 63.471 61.300 0.064 0.000 1.317 130 I CB -1.360 36.549 38.000 -0.152 0.000 1.031 130 I HN 0.240 nan 8.210 nan 0.000 0.401 131 F N 1.165 121.280 119.950 0.275 0.000 2.134 131 F HA -0.191 4.335 4.527 -0.000 0.000 0.299 131 F C 2.600 178.616 175.800 0.360 0.000 1.097 131 F CA 1.562 59.717 58.000 0.259 0.000 1.264 131 F CB -1.014 37.926 39.000 -0.100 0.000 1.001 131 F HN 0.092 nan 8.300 nan 0.000 0.479 132 K N 0.459 121.065 120.400 0.343 0.000 1.991 132 K HA -0.213 4.106 4.320 -0.000 0.000 0.212 132 K C 2.020 178.763 176.600 0.237 0.000 1.049 132 K CA 1.870 58.302 56.287 0.242 0.000 0.932 132 K CB -0.159 32.468 32.500 0.213 0.000 0.717 132 K HN 0.006 nan 8.250 nan 0.000 0.441 133 E N -0.067 120.256 120.200 0.204 0.000 2.171 133 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 133 E C 2.006 178.634 176.600 0.046 0.000 0.997 133 E CA 1.312 57.779 56.400 0.112 0.000 0.810 133 E CB -0.547 29.207 29.700 0.089 0.000 0.738 133 E HN 0.623 nan 8.360 nan 0.000 0.467 134 G N 1.047 109.946 108.800 0.164 0.000 2.422 134 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.218 134 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.218 134 G C 1.517 176.159 174.900 -0.430 0.000 1.146 134 G CA 0.845 45.704 45.100 -0.402 0.000 0.769 134 G HN 0.312 nan 8.290 nan 0.000 0.547 135 N N -0.133 118.629 118.700 0.103 0.000 2.039 135 N HA -0.077 4.662 4.740 -0.000 0.000 0.193 135 N C 1.366 176.870 175.510 -0.010 0.000 1.044 135 N CA 0.637 53.744 53.050 0.095 0.000 0.847 135 N CB -0.180 38.417 38.487 0.183 0.000 1.030 135 N HN 0.094 nan 8.380 nan 0.000 0.422 136 L N 0.971 122.199 121.223 0.009 0.000 2.786 136 L HA -0.016 4.324 4.340 -0.000 0.000 0.250 136 L C 0.111 176.949 176.870 -0.052 0.000 1.151 136 L CA 1.268 56.102 54.840 -0.009 0.000 0.910 136 L CB -0.872 41.196 42.059 0.015 0.000 1.082 136 L HN 0.206 nan 8.230 nan 0.000 0.433 137 N N -1.260 117.373 118.700 -0.111 0.000 2.110 137 N HA 0.224 4.964 4.740 -0.000 0.000 0.230 137 N C 0.887 176.293 175.510 -0.173 0.000 1.353 137 N CA 0.469 53.436 53.050 -0.137 0.000 0.807 137 N CB 0.853 39.238 38.487 -0.170 0.000 1.244 137 N HN 0.075 nan 8.380 nan 0.000 0.504 138 G N 1.261 109.963 108.800 -0.163 0.000 2.390 138 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.299 138 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.299 138 G C 0.653 175.424 174.900 -0.216 0.000 1.002 138 G CA 0.720 45.735 45.100 -0.142 0.000 0.979 138 G HN 0.473 nan 8.290 nan 0.000 0.513 139 E N -2.009 117.914 120.200 -0.461 0.000 2.318 139 E HA 0.198 4.548 4.350 -0.000 0.000 0.193 139 E C 0.930 177.350 176.600 -0.300 0.000 0.998 139 E CA 1.141 57.200 56.400 -0.568 0.000 0.859 139 E CB 0.262 29.258 29.700 -1.174 0.000 0.812 139 E HN 0.894 nan 8.360 nan 0.000 0.492 140 W N -1.351 119.963 121.300 0.024 0.000 2.882 140 W HA 0.446 5.106 4.660 -0.000 0.000 0.382 140 W C -1.187 175.329 176.519 -0.005 0.000 1.143 140 W CA -1.078 56.269 57.345 0.003 0.000 1.155 140 W CB 0.487 29.950 29.460 0.005 0.000 1.466 140 W HN -0.335 nan 8.180 nan 0.000 0.570 141 S N 1.744 117.640 115.700 0.326 0.000 2.746 141 S HA 0.648 5.118 4.470 -0.000 0.000 0.273 141 S C -1.392 173.268 174.600 0.100 0.000 1.172 141 S CA -0.523 57.791 58.200 0.190 0.000 1.116 141 S CB -0.359 62.894 63.200 0.088 0.000 1.057 141 S HN 0.392 nan 8.310 nan 0.000 0.483 142 I N 5.241 125.868 120.570 0.095 0.000 2.441 142 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 142 I C 1.013 177.111 176.117 -0.031 0.000 0.994 142 I CA -0.535 60.726 61.300 -0.064 0.000 1.144 142 I CB 1.544 39.415 38.000 -0.215 0.000 1.314 142 I HN 0.843 nan 8.210 nan 0.000 0.445 143 N N 2.826 121.492 118.700 -0.055 0.000 2.220 143 N HA 0.013 4.752 4.740 -0.000 0.000 0.195 143 N C -0.327 175.159 175.510 -0.040 0.000 1.123 143 N CA -0.192 52.841 53.050 -0.028 0.000 0.874 143 N CB 0.591 39.065 38.487 -0.021 0.000 0.995 143 N HN 0.596 nan 8.380 nan 0.000 0.498 144 D N 1.223 121.575 120.400 -0.080 0.000 3.010 144 D HA 0.121 4.760 4.640 -0.000 0.000 0.347 144 D C 1.109 177.339 176.300 -0.118 0.000 1.340 144 D CA -0.595 53.360 54.000 -0.076 0.000 0.858 144 D CB 0.588 41.340 40.800 -0.079 0.000 1.111 144 D HN -0.117 nan 8.370 nan 0.000 0.482 145 V N 1.444 121.283 119.914 -0.124 0.000 2.222 145 V HA -0.400 3.720 4.120 -0.000 0.000 0.252 145 V C 2.348 178.360 176.094 -0.138 0.000 1.060 145 V CA 2.151 64.330 62.300 -0.202 0.000 1.027 145 V CB -0.609 31.067 31.823 -0.245 0.000 0.644 145 V HN 0.473 nan 8.190 nan 0.000 0.448 146 N N 0.203 118.902 118.700 -0.001 0.000 2.089 146 N HA -0.291 4.449 4.740 -0.000 0.000 0.198 146 N C 1.843 177.394 175.510 0.069 0.000 1.017 146 N CA 2.086 55.221 53.050 0.143 0.000 0.880 146 N CB -0.381 38.207 38.487 0.168 0.000 1.042 146 N HN 0.577 nan 8.380 nan 0.000 0.446 147 A N 1.261 124.081 122.820 0.000 0.000 1.845 147 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 147 A C 2.618 180.172 177.584 -0.051 0.000 1.195 147 A CA 1.488 53.514 52.037 -0.019 0.000 0.616 147 A CB -0.970 18.004 19.000 -0.044 0.000 0.832 147 A HN 0.108 nan 8.150 nan 0.000 0.443 148 V N 0.262 120.078 119.914 -0.164 0.000 2.380 148 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 148 V C 2.803 178.822 176.094 -0.125 0.000 1.063 148 V CA 2.385 64.525 62.300 -0.267 0.000 1.055 148 V CB -0.873 30.534 31.823 -0.694 0.000 0.657 148 V HN 0.569 nan 8.190 nan 0.000 0.455 149 S N -0.701 114.993 115.700 -0.010 0.000 2.356 149 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 149 S C 1.989 176.674 174.600 0.142 0.000 1.032 149 S CA 1.385 59.728 58.200 0.239 0.000 1.005 149 S CB -0.249 63.147 63.200 0.326 0.000 0.867 149 S HN 0.594 nan 8.310 nan 0.000 0.449 150 K N 0.697 121.163 120.400 0.110 0.000 2.097 150 K HA 0.010 4.329 4.320 -0.000 0.000 0.206 150 K C 1.990 178.617 176.600 0.045 0.000 1.049 150 K CA 0.988 57.328 56.287 0.088 0.000 0.933 150 K CB -0.349 32.200 32.500 0.082 0.000 0.717 150 K HN 0.374 nan 8.250 nan 0.000 0.442 151 I N 1.057 121.658 120.570 0.051 0.000 2.163 151 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 151 I C 2.607 178.739 176.117 0.024 0.000 1.081 151 I CA 1.089 62.438 61.300 0.082 0.000 1.353 151 I CB -0.507 37.590 38.000 0.161 0.000 1.054 151 I HN 0.103 nan 8.210 nan 0.000 0.407 152 A N 1.019 123.797 122.820 -0.070 0.000 1.873 152 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 152 A C 2.570 179.855 177.584 -0.498 0.000 1.193 152 A CA 2.326 54.122 52.037 -0.402 0.000 0.629 152 A CB -1.138 17.573 19.000 -0.481 0.000 0.826 152 A HN 0.452 nan 8.150 nan 0.000 0.447 153 A N -0.151 122.351 122.820 -0.530 0.000 1.917 153 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 153 A C 1.984 179.504 177.584 -0.107 0.000 1.182 153 A CA 1.972 53.889 52.037 -0.201 0.000 0.633 153 A CB -0.661 18.398 19.000 0.099 0.000 0.819 153 A HN 0.628 nan 8.150 nan 0.000 0.448 154 N N -0.425 118.226 118.700 -0.081 0.000 2.333 154 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 154 N C 1.922 177.374 175.510 -0.096 0.000 1.018 154 N CA 1.119 54.133 53.050 -0.060 0.000 0.882 154 N CB -0.268 38.218 38.487 -0.001 0.000 0.984 154 N HN 0.476 nan 8.380 nan 0.000 0.434 155 A N 0.939 123.687 122.820 -0.120 0.000 1.873 155 A HA -0.040 4.279 4.320 -0.000 0.000 0.215 155 A C 2.473 179.797 177.584 -0.434 0.000 1.186 155 A CA 1.036 52.950 52.037 -0.205 0.000 0.616 155 A CB -0.713 18.244 19.000 -0.071 0.000 0.823 155 A HN 0.059 nan 8.150 nan 0.000 0.442 156 V N 1.159 120.823 119.914 -0.417 0.000 2.343 156 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 156 V C 2.414 178.329 176.094 -0.299 0.000 1.051 156 V CA 2.135 64.191 62.300 -0.407 0.000 1.036 156 V CB -0.975 30.715 31.823 -0.221 0.000 0.654 156 V HN 0.761 nan 8.190 nan 0.000 0.451 157 N N 0.337 118.892 118.700 -0.242 0.000 2.309 157 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 157 N C 1.866 177.219 175.510 -0.261 0.000 1.018 157 N CA 1.279 54.169 53.050 -0.266 0.000 0.876 157 N CB -0.050 38.279 38.487 -0.262 0.000 0.972 157 N HN 0.512 nan 8.380 nan 0.000 0.434 158 G N 1.272 109.971 108.800 -0.168 0.000 2.402 158 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 158 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 158 G C 1.625 176.529 174.900 0.006 0.000 1.162 158 G CA 0.266 45.370 45.100 0.006 0.000 0.777 158 G HN 0.255 nan 8.290 nan 0.000 0.539 159 I N 0.385 120.871 120.570 -0.140 0.000 2.226 159 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 159 I C 2.749 178.798 176.117 -0.113 0.000 1.100 159 I CA 0.485 61.707 61.300 -0.131 0.000 1.374 159 I CB -0.253 37.588 38.000 -0.264 0.000 1.057 159 I HN 0.019 nan 8.210 nan 0.000 0.413 160 V N 0.402 120.205 119.914 -0.185 0.000 2.295 160 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 160 V C 2.424 178.379 176.094 -0.231 0.000 1.049 160 V CA 2.463 64.648 62.300 -0.191 0.000 1.024 160 V CB -0.723 30.944 31.823 -0.260 0.000 0.648 160 V HN 0.453 nan 8.190 nan 0.000 0.447 161 T N -0.708 113.619 114.554 -0.378 0.000 2.985 161 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 161 T C 1.382 175.705 174.700 -0.629 0.000 1.076 161 T CA 1.245 62.983 62.100 -0.604 0.000 1.135 161 T CB -0.196 68.124 68.868 -0.912 0.000 0.890 161 T HN 0.465 nan 8.240 nan 0.000 0.480 162 F N 0.345 120.244 119.950 -0.085 0.000 2.694 162 F HA 0.176 4.703 4.527 -0.000 0.000 0.292 162 F C 2.518 178.319 175.800 0.002 0.000 1.121 162 F CA -0.074 57.901 58.000 -0.043 0.000 1.352 162 F CB -0.264 38.704 39.000 -0.053 0.000 1.107 162 F HN -0.055 nan 8.300 nan 0.000 0.597 163 T N -1.718 112.924 114.554 0.146 0.000 2.849 163 T HA -0.254 4.095 4.350 -0.000 0.000 0.270 163 T C 0.470 175.246 174.700 0.127 0.000 1.066 163 T CA 0.952 63.117 62.100 0.109 0.000 1.130 163 T CB -0.767 68.140 68.868 0.064 0.000 0.864 163 T HN 0.103 nan 8.240 nan 0.000 0.481 164 H N 2.734 121.811 119.070 0.012 0.000 3.260 164 H HA -0.035 4.521 4.556 -0.000 0.000 0.221 164 H C 1.091 176.437 175.328 0.030 0.000 0.786 164 H CA 0.957 57.008 56.048 0.006 0.000 1.373 164 H CB -0.441 29.290 29.762 -0.053 0.000 1.505 164 H HN 0.614 nan 8.280 nan 0.000 0.494 165 E N 1.763 121.943 120.200 -0.033 0.000 2.101 165 E HA -0.034 4.316 4.350 -0.000 0.000 0.121 165 E C -0.822 175.769 176.600 -0.016 0.000 0.753 165 E CA -0.280 56.113 56.400 -0.012 0.000 1.358 165 E CB -0.420 29.302 29.700 0.036 0.000 1.965 165 E HN 0.565 nan 8.360 nan 0.000 0.515 166 Q N 1.083 120.866 119.800 -0.028 0.000 2.615 166 Q HA 0.343 4.683 4.340 -0.000 0.000 0.298 166 Q C -1.069 174.923 176.000 -0.013 0.000 1.023 166 Q CA -1.058 54.739 55.803 -0.010 0.000 0.768 166 Q CB 1.225 29.968 28.738 0.007 0.000 1.500 166 Q HN 0.286 nan 8.270 nan 0.000 0.441 167 N N 1.151 119.843 118.700 -0.013 0.000 2.470 167 N HA -0.014 4.725 4.740 -0.000 0.000 0.268 167 N C 0.637 176.118 175.510 -0.049 0.000 1.136 167 N CA 0.008 53.041 53.050 -0.029 0.000 0.961 167 N CB 1.081 39.553 38.487 -0.024 0.000 1.067 167 N HN 0.740 nan 8.380 nan 0.000 0.468 168 I N 2.969 123.471 120.570 -0.113 0.000 2.358 168 I HA -0.387 3.782 4.170 -0.000 0.000 0.257 168 I C 1.181 177.245 176.117 -0.088 0.000 1.123 168 I CA 1.634 62.833 61.300 -0.168 0.000 1.393 168 I CB -0.496 37.295 38.000 -0.349 0.000 1.073 168 I HN 0.625 nan 8.210 nan 0.000 0.437 169 N N -0.010 118.655 118.700 -0.059 0.000 2.135 169 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 169 N C 1.805 177.311 175.510 -0.008 0.000 1.027 169 N CA 1.216 54.248 53.050 -0.029 0.000 0.849 169 N CB -0.280 38.194 38.487 -0.021 0.000 1.002 169 N HN 0.407 nan 8.380 nan 0.000 0.425 170 E N 1.523 121.720 120.200 -0.004 0.000 2.070 170 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 170 E C 1.702 178.314 176.600 0.021 0.000 1.004 170 E CA 1.460 57.867 56.400 0.012 0.000 0.805 170 E CB 0.015 29.721 29.700 0.011 0.000 0.744 170 E HN 0.251 nan 8.360 nan 0.000 0.451 171 R N -0.006 120.503 120.500 0.014 0.000 2.080 171 R HA -0.133 4.206 4.340 -0.000 0.000 0.236 171 R C 2.376 178.691 176.300 0.025 0.000 1.137 171 R CA 1.675 57.789 56.100 0.023 0.000 0.943 171 R CB -0.633 29.683 30.300 0.028 0.000 0.846 171 R HN 0.291 nan 8.270 nan 0.000 0.431 172 I N 1.486 122.065 120.570 0.015 0.000 2.335 172 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 172 I C 2.428 178.576 176.117 0.052 0.000 1.129 172 I CA 1.322 62.638 61.300 0.026 0.000 1.402 172 I CB -0.947 37.061 38.000 0.014 0.000 1.069 172 I HN 0.119 nan 8.210 nan 0.000 0.424 173 K N 1.602 122.030 120.400 0.047 0.000 2.001 173 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 173 K C 2.202 178.855 176.600 0.089 0.000 1.048 173 K CA 1.350 57.674 56.287 0.062 0.000 0.932 173 K CB -0.691 31.837 32.500 0.047 0.000 0.715 173 K HN 0.265 nan 8.250 nan 0.000 0.437 174 L N 0.382 121.652 121.223 0.079 0.000 2.012 174 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 174 L C 2.690 179.643 176.870 0.138 0.000 1.073 174 L CA 1.523 56.422 54.840 0.099 0.000 0.748 174 L CB -0.490 41.611 42.059 0.070 0.000 0.891 174 L HN 0.228 nan 8.230 nan 0.000 0.431 175 M N 0.248 119.912 119.600 0.107 0.000 2.108 175 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 175 M C 1.882 178.309 176.300 0.211 0.000 1.066 175 M CA 1.756 57.133 55.300 0.127 0.000 1.107 175 M CB -0.605 32.026 32.600 0.051 0.000 1.356 175 M HN 0.145 nan 8.290 nan 0.000 0.406 176 N N -0.128 118.693 118.700 0.202 0.000 2.331 176 N HA -0.140 4.600 4.740 -0.000 0.000 0.180 176 N C 1.641 177.343 175.510 0.321 0.000 1.019 176 N CA 0.997 54.226 53.050 0.299 0.000 0.881 176 N CB -0.245 38.381 38.487 0.231 0.000 0.972 176 N HN 0.310 nan 8.380 nan 0.000 0.435 177 K N 1.056 121.598 120.400 0.237 0.000 2.025 177 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 177 K C 1.847 178.580 176.600 0.221 0.000 1.049 177 K CA 0.753 57.166 56.287 0.210 0.000 0.933 177 K CB -0.743 31.857 32.500 0.167 0.000 0.714 177 K HN 0.048 nan 8.250 nan 0.000 0.438 178 F N 1.101 121.120 119.950 0.116 0.000 2.046 178 F HA -0.217 4.309 4.527 -0.000 0.000 0.297 178 F C 1.962 177.851 175.800 0.148 0.000 1.123 178 F CA 2.187 60.255 58.000 0.113 0.000 1.199 178 F CB -0.832 38.200 39.000 0.053 0.000 0.972 178 F HN 0.029 nan 8.300 nan 0.000 0.474 179 S N -0.010 115.685 115.700 -0.008 0.000 2.402 179 S HA -0.321 4.149 4.470 -0.000 0.000 0.233 179 S C 1.967 176.466 174.600 -0.169 0.000 1.030 179 S CA 1.530 59.629 58.200 -0.168 0.000 1.003 179 S CB -0.581 62.395 63.200 -0.373 0.000 0.813 179 S HN 0.616 nan 8.310 nan 0.000 0.477 180 Q N 0.577 120.396 119.800 0.032 0.000 1.990 180 Q HA -0.075 4.264 4.340 -0.000 0.000 0.200 180 Q C 2.150 178.193 176.000 0.071 0.000 0.980 180 Q CA 1.374 57.283 55.803 0.177 0.000 0.832 180 Q CB -0.217 28.695 28.738 0.290 0.000 0.897 180 Q HN 0.509 nan 8.270 nan 0.000 0.427 181 I N 0.167 120.751 120.570 0.023 0.000 2.127 181 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 181 I C 2.200 178.272 176.117 -0.074 0.000 1.075 181 I CA 1.329 62.620 61.300 -0.015 0.000 1.334 181 I CB -0.366 37.632 38.000 -0.003 0.000 1.040 181 I HN 0.264 nan 8.210 nan 0.000 0.405 182 F N 0.873 120.605 119.950 -0.363 0.000 2.043 182 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 182 F C 2.246 177.869 175.800 -0.295 0.000 1.121 182 F CA 1.716 59.481 58.000 -0.390 0.000 1.199 182 F CB -0.268 38.368 39.000 -0.607 0.000 0.968 182 F HN -0.079 nan 8.300 nan 0.000 0.478 183 L N 0.671 121.892 121.223 -0.003 0.000 2.187 183 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 183 L C 2.127 178.971 176.870 -0.043 0.000 1.100 183 L CA 1.545 56.337 54.840 -0.080 0.000 0.765 183 L CB -1.409 40.650 42.059 0.001 0.000 0.904 183 L HN 0.322 nan 8.230 nan 0.000 0.437 184 N N -0.472 118.207 118.700 -0.035 0.000 2.109 184 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 184 N C 1.555 177.016 175.510 -0.082 0.000 1.034 184 N CA 1.047 54.086 53.050 -0.018 0.000 0.846 184 N CB -0.167 38.321 38.487 0.001 0.000 1.010 184 N HN 0.371 nan 8.380 nan 0.000 0.425 185 G N 0.820 109.523 108.800 -0.161 0.000 3.079 185 G HA2 0.047 4.007 3.960 -0.000 0.000 0.205 185 G HA3 0.047 4.007 3.960 -0.000 0.000 0.205 185 G C 0.954 175.699 174.900 -0.257 0.000 1.203 185 G CA -0.009 44.967 45.100 -0.207 0.000 0.929 185 G HN 0.326 nan 8.290 nan 0.000 0.498 186 L N -0.160 120.938 121.223 -0.208 0.000 2.906 186 L HA 0.268 4.608 4.340 -0.000 0.000 0.255 186 L C 0.406 177.237 176.870 -0.064 0.000 1.166 186 L CA -0.085 54.633 54.840 -0.204 0.000 0.977 186 L CB 0.372 42.261 42.059 -0.283 0.000 1.313 186 L HN 0.076 nan 8.230 nan 0.000 0.549 187 S N 0.000 115.678 115.700 -0.037 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.204 58.200 0.007 0.000 1.107 187 S CB 0.000 63.223 63.200 0.038 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517