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 1qvu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK CKTNREKFYL 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 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.493 38.487 0.011 0.000 1.341 3 L N 3.315 124.544 121.223 0.011 0.000 2.201 3 L HA 0.120 4.460 4.340 -0.000 0.000 0.212 3 L C 2.263 179.133 176.870 0.001 0.000 1.105 3 L CA 1.858 56.715 54.840 0.029 0.000 0.775 3 L CB -0.596 41.503 42.059 0.066 0.000 0.913 3 L HN 0.228 nan 8.230 nan 0.000 0.440 4 K N -0.739 119.596 120.400 -0.108 0.000 2.025 4 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 4 K C 1.607 178.200 176.600 -0.011 0.000 1.049 4 K CA 1.675 57.819 56.287 -0.239 0.000 0.933 4 K CB -0.165 32.024 32.500 -0.518 0.000 0.714 4 K HN 0.348 nan 8.250 nan 0.000 0.438 5 D N 0.775 121.167 120.400 -0.014 0.000 2.178 5 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 5 D C 1.761 178.073 176.300 0.021 0.000 0.980 5 D CA 1.011 55.021 54.000 0.017 0.000 0.842 5 D CB 0.051 40.856 40.800 0.009 0.000 0.948 5 D HN 0.301 nan 8.370 nan 0.000 0.472 6 K N 0.646 121.057 120.400 0.019 0.000 2.097 6 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 6 K C 2.292 178.903 176.600 0.018 0.000 1.050 6 K CA 0.455 56.752 56.287 0.016 0.000 0.938 6 K CB 0.054 32.565 32.500 0.018 0.000 0.718 6 K HN 0.072 nan 8.250 nan 0.000 0.442 7 I N 1.095 121.693 120.570 0.046 0.000 2.179 7 I HA -0.308 3.861 4.170 -0.000 0.000 0.242 7 I C 2.145 178.255 176.117 -0.011 0.000 1.088 7 I CA 1.098 62.429 61.300 0.051 0.000 1.357 7 I CB -0.289 37.816 38.000 0.174 0.000 1.051 7 I HN 0.168 nan 8.210 nan 0.000 0.409 8 L N 0.573 121.800 121.223 0.005 0.000 1.989 8 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 8 L C 2.766 179.613 176.870 -0.039 0.000 1.071 8 L CA 1.782 56.595 54.840 -0.046 0.000 0.749 8 L CB -1.329 40.730 42.059 -0.001 0.000 0.890 8 L HN 0.310 nan 8.230 nan 0.000 0.431 9 G N -0.227 108.563 108.800 -0.018 0.000 2.514 9 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 9 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 9 G C 1.580 176.457 174.900 -0.039 0.000 1.198 9 G CA 1.155 46.243 45.100 -0.019 0.000 0.780 9 G HN 0.195 nan 8.290 nan 0.000 0.565 10 V N 1.660 121.545 119.914 -0.047 0.000 2.332 10 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 10 V C 3.348 179.363 176.094 -0.133 0.000 1.055 10 V CA 2.134 64.391 62.300 -0.072 0.000 1.038 10 V CB -0.998 30.787 31.823 -0.064 0.000 0.651 10 V HN 0.509 nan 8.190 nan 0.000 0.450 11 A N -0.119 122.603 122.820 -0.165 0.000 1.902 11 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 11 A C 2.339 179.771 177.584 -0.252 0.000 1.181 11 A CA 2.243 54.084 52.037 -0.326 0.000 0.623 11 A CB -0.513 18.336 19.000 -0.252 0.000 0.818 11 A HN 0.565 nan 8.150 nan 0.000 0.443 12 K N -0.524 119.855 120.400 -0.035 0.000 2.009 12 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 12 K C 1.887 178.507 176.600 0.034 0.000 1.049 12 K CA 1.762 58.091 56.287 0.071 0.000 0.929 12 K CB -0.190 32.317 32.500 0.012 0.000 0.714 12 K HN 0.322 nan 8.250 nan 0.000 0.440 13 E N 1.054 121.235 120.200 -0.031 0.000 2.058 13 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 13 E C 2.153 178.721 176.600 -0.053 0.000 0.997 13 E CA 1.128 57.507 56.400 -0.035 0.000 0.801 13 E CB -0.400 29.274 29.700 -0.043 0.000 0.746 13 E HN 0.379 nan 8.360 nan 0.000 0.450 14 L N -0.365 120.775 121.223 -0.139 0.000 1.989 14 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 14 L C 2.541 179.347 176.870 -0.107 0.000 1.071 14 L CA 1.314 56.044 54.840 -0.182 0.000 0.749 14 L CB -0.484 41.379 42.059 -0.327 0.000 0.890 14 L HN 0.109 nan 8.230 nan 0.000 0.431 15 F N -0.175 119.792 119.950 0.027 0.000 2.091 15 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 15 F C 2.414 178.254 175.800 0.067 0.000 1.103 15 F CA 1.216 59.271 58.000 0.091 0.000 1.228 15 F CB -0.301 38.843 39.000 0.241 0.000 0.984 15 F HN 0.010 nan 8.300 nan 0.000 0.477 16 I N 0.042 120.734 120.570 0.204 0.000 2.286 16 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 16 I C 2.380 178.530 176.117 0.055 0.000 1.115 16 I CA 1.499 62.853 61.300 0.090 0.000 1.392 16 I CB -0.344 37.668 38.000 0.020 0.000 1.065 16 I HN 0.080 nan 8.210 nan 0.000 0.418 17 K N 0.803 121.225 120.400 0.037 0.000 2.067 17 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 17 K C 1.546 178.162 176.600 0.026 0.000 1.048 17 K CA 1.312 57.610 56.287 0.018 0.000 0.954 17 K CB 0.160 32.658 32.500 -0.003 0.000 0.737 17 K HN 0.210 nan 8.250 nan 0.000 0.444 18 N N -0.002 118.717 118.700 0.030 0.000 2.254 18 N HA 0.138 4.878 4.740 -0.000 0.000 0.190 18 N C 0.131 175.683 175.510 0.070 0.000 1.107 18 N CA 0.835 53.904 53.050 0.031 0.000 0.869 18 N CB 1.140 39.626 38.487 -0.001 0.000 0.983 18 N HN 0.390 nan 8.380 nan 0.000 0.487 19 G N 0.881 109.759 108.800 0.131 0.000 2.746 19 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.685 19 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.685 19 G C 0.173 175.234 174.900 0.269 0.000 1.350 19 G CA -0.129 45.079 45.100 0.180 0.000 0.837 19 G HN 0.147 nan 8.290 nan 0.000 0.564 20 Y N 1.261 121.631 120.300 0.117 0.000 2.145 20 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 20 Y C 2.777 178.751 175.900 0.124 0.000 1.145 20 Y CA 2.740 60.855 58.100 0.027 0.000 1.148 20 Y CB -0.133 38.093 38.460 -0.389 0.000 0.981 20 Y HN 0.562 nan 8.280 nan 0.000 0.507 21 N N 0.183 118.904 118.700 0.035 0.000 2.142 21 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 21 N C 1.926 177.410 175.510 -0.043 0.000 1.023 21 N CA 1.429 54.477 53.050 -0.004 0.000 0.852 21 N CB -0.619 37.916 38.487 0.080 0.000 0.998 21 N HN 0.494 nan 8.380 nan 0.000 0.424 22 A N 0.515 123.330 122.820 -0.008 0.000 1.968 22 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 22 A C 1.042 178.598 177.584 -0.047 0.000 1.169 22 A CA 0.712 52.740 52.037 -0.016 0.000 0.638 22 A CB -0.588 18.415 19.000 0.004 0.000 0.812 22 A HN 0.170 nan 8.150 nan 0.000 0.446 23 T N 2.273 116.789 114.554 -0.064 0.000 2.769 23 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 23 T C 0.540 175.159 174.700 -0.135 0.000 0.931 23 T CA 0.606 62.621 62.100 -0.141 0.000 1.139 23 T CB 0.273 68.963 68.868 -0.297 0.000 0.881 23 T HN 0.577 nan 8.240 nan 0.000 0.532 24 T N -0.296 114.194 114.554 -0.107 0.000 2.927 24 T HA 0.337 4.687 4.350 -0.000 0.000 0.281 24 T C 1.695 176.354 174.700 -0.068 0.000 0.998 24 T CA -0.453 61.607 62.100 -0.067 0.000 1.019 24 T CB 1.193 70.038 68.868 -0.039 0.000 1.061 24 T HN 0.512 nan 8.240 nan 0.000 0.518 25 T N -2.052 112.488 114.554 -0.022 0.000 3.055 25 T HA 0.157 4.506 4.350 -0.000 0.000 0.265 25 T C 2.203 176.903 174.700 0.000 0.000 1.111 25 T CA 0.731 62.830 62.100 -0.001 0.000 1.118 25 T CB -0.904 67.997 68.868 0.055 0.000 0.909 25 T HN 0.799 nan 8.240 nan 0.000 0.501 26 G N 1.977 110.774 108.800 -0.005 0.000 2.433 26 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 26 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 26 G C 1.456 176.345 174.900 -0.017 0.000 1.186 26 G CA 0.789 45.887 45.100 -0.003 0.000 0.779 26 G HN 0.631 nan 8.290 nan 0.000 0.543 27 E N 0.336 120.512 120.200 -0.040 0.000 2.038 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 27 E C 2.525 179.087 176.600 -0.062 0.000 1.000 27 E CA 1.047 57.413 56.400 -0.056 0.000 0.803 27 E CB -0.283 29.367 29.700 -0.084 0.000 0.750 27 E HN 0.495 nan 8.360 nan 0.000 0.448 28 I N 1.112 121.631 120.570 -0.085 0.000 2.208 28 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 28 I C 2.439 178.542 176.117 -0.023 0.000 1.097 28 I CA 0.884 62.133 61.300 -0.084 0.000 1.363 28 I CB -0.338 37.598 38.000 -0.106 0.000 1.051 28 I HN -0.008 nan 8.210 nan 0.000 0.413 29 V N 0.511 120.426 119.914 0.003 0.000 2.307 29 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 29 V C 2.585 178.690 176.094 0.019 0.000 1.045 29 V CA 1.664 63.983 62.300 0.032 0.000 1.024 29 V CB -0.638 31.211 31.823 0.043 0.000 0.651 29 V HN 0.326 nan 8.190 nan 0.000 0.449 30 K N 0.278 120.680 120.400 0.003 0.000 2.025 30 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 30 K C 1.981 178.578 176.600 -0.005 0.000 1.049 30 K CA 1.466 57.753 56.287 -0.000 0.000 0.933 30 K CB -0.650 31.846 32.500 -0.006 0.000 0.714 30 K HN 0.427 nan 8.250 nan 0.000 0.438 31 L N 1.148 122.360 121.223 -0.017 0.000 2.362 31 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 31 L C 1.762 178.624 176.870 -0.013 0.000 1.134 31 L CA 1.234 56.062 54.840 -0.021 0.000 0.807 31 L CB -0.336 41.700 42.059 -0.038 0.000 0.927 31 L HN 0.128 nan 8.230 nan 0.000 0.447 32 S N -2.134 113.564 115.700 -0.004 0.000 2.539 32 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 32 S C 0.422 175.035 174.600 0.021 0.000 0.987 32 S CA -0.498 57.707 58.200 0.008 0.000 0.929 32 S CB 0.043 63.254 63.200 0.018 0.000 0.832 32 S HN 0.395 nan 8.310 nan 0.000 0.492 33 E N 0.678 120.888 120.200 0.018 0.000 2.240 33 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 33 E C -0.140 176.481 176.600 0.034 0.000 1.385 33 E CA 0.603 57.016 56.400 0.021 0.000 0.686 33 E CB -1.707 28.002 29.700 0.016 0.000 1.125 33 E HN 0.509 nan 8.360 nan 0.000 0.359 34 S N -0.556 115.172 115.700 0.045 0.000 3.605 34 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 34 S C -1.077 173.560 174.600 0.062 0.000 1.083 34 S CA 0.224 58.463 58.200 0.066 0.000 1.109 34 S CB 1.835 65.094 63.200 0.100 0.000 1.364 34 S HN 0.514 nan 8.310 nan 0.000 0.758 35 S N -0.309 115.441 115.700 0.083 0.000 2.565 35 S HA 0.483 4.953 4.470 -0.000 0.000 0.269 35 S C -0.123 174.536 174.600 0.099 0.000 1.153 35 S CA -0.820 57.423 58.200 0.071 0.000 0.835 35 S CB 1.333 64.564 63.200 0.052 0.000 1.122 35 S HN 0.664 nan 8.310 nan 0.000 0.462 36 K N 0.823 121.273 120.400 0.085 0.000 2.113 36 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 36 K C 2.095 178.786 176.600 0.151 0.000 1.047 36 K CA 1.802 58.154 56.287 0.109 0.000 0.928 36 K CB -0.769 31.773 32.500 0.069 0.000 0.716 36 K HN 0.750 nan 8.250 nan 0.000 0.446 37 G N 1.243 110.111 108.800 0.112 0.000 2.404 37 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 37 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 37 G C 1.263 176.273 174.900 0.182 0.000 1.174 37 G CA 0.837 46.016 45.100 0.132 0.000 0.780 37 G HN 0.382 nan 8.290 nan 0.000 0.537 38 N N -0.057 118.727 118.700 0.139 0.000 2.166 38 N HA -0.022 4.717 4.740 -0.000 0.000 0.186 38 N C 2.285 177.956 175.510 0.269 0.000 1.019 38 N CA 0.682 53.825 53.050 0.155 0.000 0.856 38 N CB -0.073 38.513 38.487 0.165 0.000 0.993 38 N HN 0.344 nan 8.380 nan 0.000 0.426 39 L N 0.201 121.597 121.223 0.290 0.000 2.017 39 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 39 L C 2.379 179.445 176.870 0.328 0.000 1.073 39 L CA 1.353 56.415 54.840 0.369 0.000 0.745 39 L CB -0.574 41.669 42.059 0.307 0.000 0.894 39 L HN 0.249 nan 8.230 nan 0.000 0.432 40 Y N -0.647 119.758 120.300 0.174 0.000 2.165 40 Y HA -0.390 4.160 4.550 -0.000 0.000 0.286 40 Y C 2.424 178.371 175.900 0.079 0.000 1.155 40 Y CA 2.204 60.382 58.100 0.129 0.000 1.164 40 Y CB -0.695 37.825 38.460 0.099 0.000 0.978 40 Y HN 0.381 nan 8.280 nan 0.000 0.513 41 Y N -0.360 119.899 120.300 -0.068 0.000 2.224 41 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 41 Y C 2.346 177.997 175.900 -0.417 0.000 1.146 41 Y CA 2.290 60.234 58.100 -0.261 0.000 1.182 41 Y CB -0.572 37.737 38.460 -0.251 0.000 0.983 41 Y HN 0.223 nan 8.280 nan 0.000 0.524 42 H N -1.838 117.005 119.070 -0.379 0.000 2.497 42 H HA 0.083 4.639 4.556 -0.000 0.000 0.282 42 H C 0.809 175.484 175.328 -1.088 0.000 1.003 42 H CA 1.577 57.109 56.048 -0.860 0.000 1.307 42 H CB 0.024 29.165 29.762 -1.036 0.000 1.437 42 H HN 0.485 nan 8.280 nan 0.000 0.544 43 F N -1.025 118.900 119.950 -0.040 0.000 2.912 43 F HA 0.165 4.691 4.527 -0.000 0.000 0.357 43 F C 1.157 176.884 175.800 -0.122 0.000 1.003 43 F CA -0.207 57.759 58.000 -0.056 0.000 1.132 43 F CB 0.825 39.843 39.000 0.030 0.000 1.055 43 F HN -0.197 nan 8.300 nan 0.000 0.572 44 K N 0.031 120.371 120.400 -0.101 0.000 6.796 44 K HA -0.203 4.117 4.320 -0.000 0.000 0.469 44 K C 0.462 177.122 176.600 0.100 0.000 0.368 44 K CA 2.142 58.295 56.287 -0.222 0.000 1.945 44 K CB -1.630 30.740 32.500 -0.216 0.000 0.693 44 K HN 0.501 nan 8.250 nan 0.000 0.773 45 T N -3.455 111.185 114.554 0.144 0.000 2.841 45 T HA 0.550 4.899 4.350 -0.000 0.000 0.296 45 T C 0.645 175.446 174.700 0.168 0.000 1.166 45 T CA -0.360 61.840 62.100 0.167 0.000 1.007 45 T CB 2.276 71.229 68.868 0.141 0.000 1.253 45 T HN 0.183 nan 8.240 nan 0.000 0.511 46 K N 0.276 120.781 120.400 0.175 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.757 178.492 176.600 0.225 0.000 1.050 46 K CA 1.816 58.225 56.287 0.203 0.000 0.935 46 K CB -0.250 32.358 32.500 0.180 0.000 0.715 46 K HN 0.686 nan 8.250 nan 0.000 0.439 47 E N 0.377 120.682 120.200 0.175 0.000 2.118 47 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 47 E C 1.652 178.251 176.600 -0.002 0.000 0.992 47 E CA 1.726 58.146 56.400 0.034 0.000 0.804 47 E CB -0.169 29.422 29.700 -0.182 0.000 0.741 47 E HN 0.390 nan 8.360 nan 0.000 0.458 48 N N -0.243 118.486 118.700 0.048 0.000 2.207 48 N HA 0.001 4.741 4.740 -0.000 0.000 0.182 48 N C 1.608 177.132 175.510 0.022 0.000 1.020 48 N CA 0.317 53.400 53.050 0.055 0.000 0.858 48 N CB 0.028 38.581 38.487 0.110 0.000 0.991 48 N HN 0.048 nan 8.380 nan 0.000 0.427 49 L N -0.247 120.964 121.223 -0.021 0.000 1.971 49 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 49 L C 1.921 178.668 176.870 -0.205 0.000 1.072 49 L CA 1.541 56.182 54.840 -0.331 0.000 0.758 49 L CB -0.361 41.564 42.059 -0.224 0.000 0.889 49 L HN 0.236 nan 8.230 nan 0.000 0.433 50 F N 0.137 119.936 119.950 -0.253 0.000 2.126 50 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 50 F C 2.257 177.770 175.800 -0.479 0.000 1.096 50 F CA 1.635 59.339 58.000 -0.493 0.000 1.255 50 F CB -0.086 38.377 39.000 -0.895 0.000 0.997 50 F HN 0.001 nan 8.300 nan 0.000 0.479 51 L N -0.319 120.726 121.223 -0.297 0.000 2.131 51 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 51 L C 2.483 179.253 176.870 -0.165 0.000 1.092 51 L CA 1.082 55.792 54.840 -0.216 0.000 0.759 51 L CB -0.651 41.364 42.059 -0.073 0.000 0.903 51 L HN 0.137 nan 8.230 nan 0.000 0.435 52 E N 0.500 120.621 120.200 -0.130 0.000 2.072 52 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 52 E C 2.235 178.761 176.600 -0.124 0.000 0.985 52 E CA 1.002 57.370 56.400 -0.054 0.000 0.801 52 E CB 0.034 29.770 29.700 0.059 0.000 0.750 52 E HN 0.249 nan 8.360 nan 0.000 0.452 53 I N 1.097 121.521 120.570 -0.244 0.000 2.118 53 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 53 I C 2.509 178.480 176.117 -0.244 0.000 1.070 53 I CA 0.881 62.029 61.300 -0.252 0.000 1.327 53 I CB -1.483 36.282 38.000 -0.390 0.000 1.034 53 I HN 0.159 nan 8.210 nan 0.000 0.405 54 L N 0.840 121.841 121.223 -0.371 0.000 2.043 54 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 54 L C 2.294 179.106 176.870 -0.097 0.000 1.075 54 L CA 1.835 56.524 54.840 -0.252 0.000 0.752 54 L CB -1.378 40.519 42.059 -0.269 0.000 0.891 54 L HN 0.327 nan 8.230 nan 0.000 0.432 55 N N -0.397 118.260 118.700 -0.070 0.000 2.069 55 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 55 N C 1.879 177.396 175.510 0.012 0.000 1.031 55 N CA 1.495 54.541 53.050 -0.007 0.000 0.852 55 N CB -0.200 38.290 38.487 0.005 0.000 1.018 55 N HN 0.336 nan 8.380 nan 0.000 0.423 56 I N 0.741 121.309 120.570 -0.002 0.000 2.286 56 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 56 I C 2.046 178.188 176.117 0.041 0.000 1.115 56 I CA 0.978 62.291 61.300 0.021 0.000 1.392 56 I CB -0.165 37.840 38.000 0.009 0.000 1.065 56 I HN 0.209 nan 8.210 nan 0.000 0.418 57 E N 0.305 120.519 120.200 0.024 0.000 2.077 57 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 57 E C 1.999 178.659 176.600 0.099 0.000 0.989 57 E CA 1.115 57.557 56.400 0.071 0.000 0.800 57 E CB -0.251 29.490 29.700 0.068 0.000 0.746 57 E HN 0.403 nan 8.360 nan 0.000 0.452 58 E N 1.041 121.281 120.200 0.067 0.000 2.070 58 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 58 E C 2.071 178.797 176.600 0.209 0.000 1.004 58 E CA 1.722 58.197 56.400 0.124 0.000 0.805 58 E CB -0.148 29.609 29.700 0.095 0.000 0.744 58 E HN 0.067 nan 8.360 nan 0.000 0.451 59 S N 0.632 116.417 115.700 0.143 0.000 2.353 59 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 59 S C 1.785 176.468 174.600 0.138 0.000 1.035 59 S CA 1.357 59.636 58.200 0.132 0.000 1.025 59 S CB -0.320 62.934 63.200 0.089 0.000 0.902 59 S HN 0.233 nan 8.310 nan 0.000 0.440 60 K N 0.741 121.221 120.400 0.133 0.000 2.074 60 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 60 K C 1.880 178.574 176.600 0.158 0.000 1.048 60 K CA 1.210 57.572 56.287 0.124 0.000 0.926 60 K CB -0.472 32.105 32.500 0.128 0.000 0.713 60 K HN 0.630 nan 8.250 nan 0.000 0.444 61 W N 2.633 123.955 121.300 0.037 0.000 2.363 61 W HA -0.196 4.463 4.660 -0.000 0.000 0.296 61 W C 1.660 178.249 176.519 0.118 0.000 1.212 61 W CA 1.394 58.760 57.345 0.033 0.000 1.260 61 W CB -0.133 29.297 29.460 -0.051 0.000 1.131 61 W HN 0.223 nan 8.180 nan 0.000 0.530 62 Q N 0.182 120.095 119.800 0.188 0.000 2.020 62 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 62 Q C 2.412 178.442 176.000 0.051 0.000 0.982 62 Q CA 2.246 58.139 55.803 0.150 0.000 0.838 62 Q CB -0.683 28.176 28.738 0.202 0.000 0.899 62 Q HN 0.240 nan 8.270 nan 0.000 0.423 63 E N 0.955 121.178 120.200 0.038 0.000 2.058 63 E HA -0.289 4.060 4.350 -0.000 0.000 0.194 63 E C 1.840 178.411 176.600 -0.048 0.000 0.997 63 E CA 1.577 57.977 56.400 0.000 0.000 0.801 63 E CB -0.035 29.675 29.700 0.017 0.000 0.746 63 E HN 0.430 nan 8.360 nan 0.000 0.450 64 Q N -0.306 119.449 119.800 -0.075 0.000 2.061 64 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 64 Q C 2.032 177.944 176.000 -0.147 0.000 0.984 64 Q CA 1.856 57.587 55.803 -0.120 0.000 0.846 64 Q CB -0.446 28.195 28.738 -0.161 0.000 0.902 64 Q HN 0.548 nan 8.270 nan 0.000 0.421 65 W N 1.593 122.616 121.300 -0.462 0.000 2.363 65 W HA -0.220 4.440 4.660 -0.000 0.000 0.296 65 W C 1.897 178.306 176.519 -0.183 0.000 1.212 65 W CA 1.129 58.241 57.345 -0.389 0.000 1.260 65 W CB 0.007 29.226 29.460 -0.401 0.000 1.131 65 W HN 0.078 nan 8.180 nan 0.000 0.530 66 K N 0.965 121.217 120.400 -0.246 0.000 2.152 66 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 66 K C 1.983 178.401 176.600 -0.304 0.000 1.048 66 K CA 1.753 57.850 56.287 -0.318 0.000 0.933 66 K CB -0.086 32.327 32.500 -0.144 0.000 0.721 66 K HN 0.140 nan 8.250 nan 0.000 0.447 67 K N -0.170 120.098 120.400 -0.221 0.000 2.128 67 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 67 K C 2.035 178.518 176.600 -0.196 0.000 1.050 67 K CA 1.068 57.252 56.287 -0.170 0.000 0.966 67 K CB 0.018 32.457 32.500 -0.103 0.000 0.759 67 K HN 0.065 nan 8.250 nan 0.000 0.454 68 E N 2.036 122.117 120.200 -0.198 0.000 2.110 68 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 68 E C 1.976 178.422 176.600 -0.256 0.000 0.988 68 E CA 1.523 57.836 56.400 -0.145 0.000 0.804 68 E CB -0.001 29.698 29.700 -0.002 0.000 0.745 68 E HN 0.341 nan 8.360 nan 0.000 0.458 69 Q N -0.032 119.388 119.800 -0.633 0.000 2.291 69 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 69 Q C 1.631 177.419 176.000 -0.352 0.000 0.976 69 Q CA 1.030 56.382 55.803 -0.752 0.000 0.875 69 Q CB -0.211 27.680 28.738 -1.411 0.000 0.927 69 Q HN 0.252 nan 8.270 nan 0.000 0.450 70 I N 2.074 122.479 120.570 -0.274 0.000 2.315 70 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 70 I C 1.956 178.011 176.117 -0.104 0.000 1.125 70 I CA 1.405 62.607 61.300 -0.164 0.000 1.392 70 I CB -0.946 36.975 38.000 -0.132 0.000 1.065 70 I HN 0.279 nan 8.210 nan 0.000 0.424 71 K N 0.477 120.823 120.400 -0.091 0.000 2.147 71 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 71 K C 1.233 177.823 176.600 -0.016 0.000 1.049 71 K CA 1.207 57.471 56.287 -0.038 0.000 0.936 71 K CB -0.371 32.122 32.500 -0.012 0.000 0.722 71 K HN 0.529 nan 8.250 nan 0.000 0.446 72 C N 2.787 122.074 119.300 -0.023 0.000 2.225 72 C HA 0.293 4.753 4.460 -0.000 0.000 0.328 72 C C 1.504 176.495 174.990 0.002 0.000 1.187 72 C CA -0.710 58.323 59.018 0.026 0.000 1.665 72 C CB -0.088 27.708 27.740 0.095 0.000 2.253 72 C HN 0.338 nan 8.230 nan 0.000 0.497 73 K N 2.153 122.558 120.400 0.009 0.000 1.965 73 K HA -0.072 4.248 4.320 -0.000 0.000 0.214 73 K C 1.462 178.064 176.600 0.003 0.000 1.046 73 K CA 2.325 58.609 56.287 -0.005 0.000 0.944 73 K CB -0.016 32.483 32.500 -0.001 0.000 0.726 73 K HN 0.838 nan 8.250 nan 0.000 0.441 74 T N -0.893 113.678 114.554 0.028 0.000 2.882 74 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 74 T C 0.909 175.659 174.700 0.083 0.000 1.014 74 T CA -0.704 61.412 62.100 0.027 0.000 1.049 74 T CB 1.058 69.950 68.868 0.039 0.000 1.001 74 T HN 0.153 nan 8.240 nan 0.000 0.525 75 N N 0.878 119.604 118.700 0.044 0.000 2.309 75 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 75 N C 2.016 177.771 175.510 0.409 0.000 1.018 75 N CA 0.863 54.013 53.050 0.167 0.000 0.876 75 N CB -0.271 38.233 38.487 0.029 0.000 0.972 75 N HN 0.724 nan 8.380 nan 0.000 0.434 76 R N 1.764 122.496 120.500 0.386 0.000 2.091 76 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 76 R C 1.682 178.333 176.300 0.584 0.000 1.136 76 R CA 1.510 57.964 56.100 0.589 0.000 0.959 76 R CB -0.051 30.529 30.300 0.465 0.000 0.856 76 R HN 0.184 nan 8.270 nan 0.000 0.437 77 E N 0.344 120.796 120.200 0.420 0.000 2.051 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 77 E C 1.988 178.830 176.600 0.403 0.000 0.991 77 E CA 1.735 58.362 56.400 0.378 0.000 0.799 77 E CB 0.082 29.907 29.700 0.210 0.000 0.748 77 E HN 0.346 nan 8.360 nan 0.000 0.449 78 K N -0.055 120.565 120.400 0.366 0.000 2.160 78 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 78 K C 1.971 178.843 176.600 0.453 0.000 1.047 78 K CA 1.161 57.725 56.287 0.462 0.000 0.930 78 K CB -0.231 32.509 32.500 0.401 0.000 0.720 78 K HN 0.091 nan 8.250 nan 0.000 0.450 79 F N 0.744 120.835 119.950 0.236 0.000 2.075 79 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 79 F C 1.902 177.796 175.800 0.156 0.000 1.113 79 F CA 1.340 59.392 58.000 0.086 0.000 1.218 79 F CB -0.549 38.435 39.000 -0.027 0.000 0.984 79 F HN -0.055 nan 8.300 nan 0.000 0.472 80 Y N -0.096 120.284 120.300 0.133 0.000 2.081 80 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 80 Y C 2.385 178.298 175.900 0.022 0.000 1.163 80 Y CA 1.964 60.085 58.100 0.035 0.000 1.135 80 Y CB -1.175 37.368 38.460 0.139 0.000 0.970 80 Y HN 0.192 nan 8.280 nan 0.000 0.498 81 L N -0.754 120.656 121.223 0.312 0.000 1.956 81 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 81 L C 2.229 179.184 176.870 0.141 0.000 1.073 81 L CA 2.007 57.001 54.840 0.256 0.000 0.762 81 L CB -1.379 40.906 42.059 0.375 0.000 0.889 81 L HN 0.341 nan 8.230 nan 0.000 0.433 82 Y N 0.587 120.822 120.300 -0.108 0.000 2.181 82 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 82 Y C 2.305 178.046 175.900 -0.265 0.000 1.179 82 Y CA 2.450 60.246 58.100 -0.505 0.000 1.179 82 Y CB -0.459 37.456 38.460 -0.909 0.000 0.973 82 Y HN 0.504 nan 8.280 nan 0.000 0.519 83 N N -0.589 118.057 118.700 -0.090 0.000 2.216 83 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 83 N C 1.777 177.252 175.510 -0.058 0.000 1.017 83 N CA 0.934 53.934 53.050 -0.084 0.000 0.861 83 N CB -0.198 38.194 38.487 -0.157 0.000 0.986 83 N HN 0.444 nan 8.380 nan 0.000 0.428 84 E N 0.657 120.852 120.200 -0.008 0.000 2.077 84 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 84 E C 1.768 178.366 176.600 -0.004 0.000 0.989 84 E CA 0.720 57.135 56.400 0.025 0.000 0.800 84 E CB 0.090 29.834 29.700 0.073 0.000 0.746 84 E HN 0.187 nan 8.360 nan 0.000 0.452 85 L N 0.651 121.856 121.223 -0.030 0.000 2.012 85 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 85 L C 2.426 179.288 176.870 -0.012 0.000 1.073 85 L CA 1.567 56.408 54.840 0.002 0.000 0.748 85 L CB -0.542 41.497 42.059 -0.033 0.000 0.891 85 L HN 0.000 nan 8.230 nan 0.000 0.431 86 S N -0.739 114.872 115.700 -0.148 0.000 2.382 86 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 86 S C 1.806 176.267 174.600 -0.232 0.000 1.027 86 S CA 1.363 59.382 58.200 -0.301 0.000 0.991 86 S CB -0.450 62.578 63.200 -0.286 0.000 0.823 86 S HN 0.321 nan 8.310 nan 0.000 0.469 87 L N 1.959 123.109 121.223 -0.121 0.000 1.973 87 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 87 L C 2.751 179.616 176.870 -0.008 0.000 1.073 87 L CA 2.373 57.178 54.840 -0.059 0.000 0.746 87 L CB -1.327 40.731 42.059 -0.001 0.000 0.891 87 L HN 0.467 nan 8.230 nan 0.000 0.433 88 T N -3.708 110.853 114.554 0.013 0.000 2.737 88 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 88 T C 1.901 176.526 174.700 -0.124 0.000 1.038 88 T CA 1.925 64.052 62.100 0.045 0.000 1.144 88 T CB -1.541 67.371 68.868 0.072 0.000 0.866 88 T HN 0.586 nan 8.240 nan 0.000 0.434 89 T N 1.474 115.906 114.554 -0.203 0.000 2.803 89 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 89 T C 1.870 176.283 174.700 -0.478 0.000 1.052 89 T CA 1.676 63.506 62.100 -0.451 0.000 1.136 89 T CB -0.634 68.147 68.868 -0.145 0.000 0.864 89 T HN 0.732 nan 8.240 nan 0.000 0.467 90 E N 0.107 120.112 120.200 -0.324 0.000 2.208 90 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 90 E C 1.893 178.409 176.600 -0.141 0.000 0.988 90 E CA 0.688 56.932 56.400 -0.259 0.000 0.828 90 E CB -1.107 28.403 29.700 -0.317 0.000 0.763 90 E HN 0.650 nan 8.360 nan 0.000 0.478 91 Y N 0.688 120.896 120.300 -0.153 0.000 2.151 91 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 91 Y C 1.005 176.968 175.900 0.105 0.000 1.166 91 Y CA 1.991 60.106 58.100 0.025 0.000 1.163 91 Y CB 0.003 38.506 38.460 0.071 0.000 0.974 91 Y HN 0.337 nan 8.280 nan 0.000 0.511 92 Y N -3.335 117.136 120.300 0.285 0.000 2.669 92 Y HA 0.304 4.854 4.550 -0.000 0.000 0.302 92 Y C -1.375 174.629 175.900 0.174 0.000 1.000 92 Y CA -1.717 56.505 58.100 0.203 0.000 1.222 92 Y CB -1.292 37.272 38.460 0.174 0.000 1.209 92 Y HN 0.041 nan 8.280 nan 0.000 0.571 93 Y N 3.277 123.566 120.300 -0.019 0.000 2.434 93 Y HA 0.430 4.980 4.550 -0.000 0.000 0.341 93 Y C -1.781 174.120 175.900 0.001 0.000 0.965 93 Y CA -2.550 55.529 58.100 -0.036 0.000 1.205 93 Y CB 1.605 39.967 38.460 -0.162 0.000 1.121 93 Y HN 0.081 nan 8.280 nan 0.000 0.507 94 P HA -0.208 nan 4.420 nan 0.000 0.215 94 P C 1.566 178.671 177.300 -0.325 0.000 1.153 94 P CA 1.427 64.372 63.100 -0.259 0.000 0.853 94 P CB 0.285 31.879 31.700 -0.175 0.000 0.788 95 L N -1.121 119.715 121.223 -0.646 0.000 2.265 95 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 95 L C 2.526 179.345 176.870 -0.085 0.000 1.117 95 L CA 1.016 55.664 54.840 -0.319 0.000 0.782 95 L CB -0.585 41.274 42.059 -0.332 0.000 0.914 95 L HN -0.025 nan 8.230 nan 0.000 0.441 96 Q N 0.538 120.298 119.800 -0.067 0.000 2.182 96 Q HA -0.279 4.061 4.340 -0.000 0.000 0.213 96 Q C 1.845 177.838 176.000 -0.011 0.000 1.000 96 Q CA 2.102 57.938 55.803 0.056 0.000 0.889 96 Q CB -0.188 28.569 28.738 0.032 0.000 0.932 96 Q HN 0.505 nan 8.270 nan 0.000 0.415 97 N N -0.966 117.724 118.700 -0.018 0.000 2.171 97 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 97 N C 1.516 177.053 175.510 0.046 0.000 1.021 97 N CA 1.245 54.290 53.050 -0.008 0.000 0.854 97 N CB -0.325 38.158 38.487 -0.006 0.000 0.994 97 N HN 0.369 nan 8.380 nan 0.000 0.426 98 A N 1.570 124.455 122.820 0.107 0.000 1.972 98 A HA -0.048 4.271 4.320 -0.000 0.000 0.219 98 A C 2.288 179.962 177.584 0.149 0.000 1.169 98 A CA 0.737 52.870 52.037 0.160 0.000 0.635 98 A CB -0.529 18.657 19.000 0.311 0.000 0.810 98 A HN 0.159 nan 8.150 nan 0.000 0.446 99 I N 0.076 120.800 120.570 0.256 0.000 2.113 99 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 99 I C 2.267 178.501 176.117 0.195 0.000 1.070 99 I CA 0.996 62.489 61.300 0.323 0.000 1.332 99 I CB -0.391 37.714 38.000 0.176 0.000 1.044 99 I HN 0.248 nan 8.210 nan 0.000 0.402 100 I N 0.840 121.422 120.570 0.020 0.000 2.069 100 I HA -0.367 3.803 4.170 -0.000 0.000 0.237 100 I C 2.579 178.692 176.117 -0.007 0.000 1.053 100 I CA 1.892 63.158 61.300 -0.056 0.000 1.311 100 I CB -1.483 36.456 38.000 -0.103 0.000 1.030 100 I HN 0.432 nan 8.210 nan 0.000 0.398 101 E N 0.381 120.585 120.200 0.006 0.000 2.169 101 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 101 E C 2.300 178.895 176.600 -0.008 0.000 1.016 101 E CA 1.818 58.226 56.400 0.014 0.000 0.817 101 E CB -0.253 29.483 29.700 0.059 0.000 0.736 101 E HN 0.475 nan 8.360 nan 0.000 0.462 102 F N -0.520 119.270 119.950 -0.266 0.000 2.094 102 F HA -0.147 4.380 4.527 -0.000 0.000 0.291 102 F C 1.887 177.582 175.800 -0.174 0.000 1.109 102 F CA 1.182 58.877 58.000 -0.508 0.000 1.221 102 F CB -0.402 37.980 39.000 -1.029 0.000 1.014 102 F HN -0.007 nan 8.300 nan 0.000 0.473 103 Y N 1.158 121.292 120.300 -0.276 0.000 2.053 103 Y HA -0.242 4.308 4.550 -0.000 0.000 0.277 103 Y C 2.301 177.975 175.900 -0.377 0.000 1.159 103 Y CA 1.980 59.879 58.100 -0.336 0.000 1.125 103 Y CB -1.372 36.988 38.460 -0.165 0.000 0.969 103 Y HN 0.115 nan 8.280 nan 0.000 0.492 104 T N -0.917 113.537 114.554 -0.167 0.000 4.492 104 T HA 0.068 4.418 4.350 -0.000 0.000 0.222 104 T C 0.558 175.147 174.700 -0.186 0.000 0.836 104 T CA 0.554 62.469 62.100 -0.309 0.000 0.900 104 T CB -0.307 68.424 68.868 -0.228 0.000 1.399 104 T HN 0.493 nan 8.240 nan 0.000 0.877 105 E N 0.235 120.325 120.200 -0.183 0.000 2.195 105 E HA -0.018 4.332 4.350 -0.000 0.000 0.153 105 E C -1.009 175.300 176.600 -0.485 0.000 0.856 105 E CA -0.090 56.169 56.400 -0.235 0.000 1.326 105 E CB 0.437 30.021 29.700 -0.194 0.000 1.891 105 E HN 0.642 nan 8.360 nan 0.000 0.660 106 Y N -0.267 119.843 120.300 -0.318 0.000 2.830 106 Y HA 0.162 4.712 4.550 -0.000 0.000 0.248 106 Y C 0.510 176.293 175.900 -0.195 0.000 1.119 106 Y CA -0.327 57.547 58.100 -0.377 0.000 1.164 106 Y CB 0.122 38.073 38.460 -0.849 0.000 1.237 106 Y HN 0.160 nan 8.280 nan 0.000 0.598 107 Y N -1.811 118.376 120.300 -0.189 0.000 2.468 107 Y HA 0.327 4.877 4.550 -0.000 0.000 0.268 107 Y C 0.997 176.848 175.900 -0.082 0.000 1.177 107 Y CA -0.301 57.730 58.100 -0.116 0.000 1.265 107 Y CB 0.164 38.586 38.460 -0.064 0.000 1.103 107 Y HN -0.125 nan 8.280 nan 0.000 0.522 108 K N 0.249 120.521 120.400 -0.213 0.000 2.214 108 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 108 K C 0.516 177.043 176.600 -0.122 0.000 1.049 108 K CA 0.586 56.713 56.287 -0.267 0.000 0.978 108 K CB -0.655 31.679 32.500 -0.277 0.000 0.842 108 K HN 0.022 nan 8.250 nan 0.000 0.474 109 T N 2.368 116.885 114.554 -0.061 0.000 2.940 109 T HA 0.044 4.394 4.350 -0.000 0.000 0.309 109 T C 0.599 175.307 174.700 0.014 0.000 1.056 109 T CA -0.154 61.951 62.100 0.009 0.000 1.137 109 T CB 0.473 69.415 68.868 0.124 0.000 0.976 109 T HN 0.114 nan 8.240 nan 0.000 0.547 110 N N 0.871 119.580 118.700 0.014 0.000 2.415 110 N HA -0.023 4.717 4.740 -0.000 0.000 0.176 110 N C 2.090 177.613 175.510 0.022 0.000 1.042 110 N CA 0.332 53.389 53.050 0.011 0.000 0.902 110 N CB -0.133 38.358 38.487 0.006 0.000 0.986 110 N HN 0.544 nan 8.380 nan 0.000 0.447 111 S N 0.923 116.645 115.700 0.036 0.000 2.345 111 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 111 S C 1.633 176.247 174.600 0.024 0.000 1.031 111 S CA 0.676 58.897 58.200 0.035 0.000 0.996 111 S CB 0.020 63.251 63.200 0.051 0.000 0.882 111 S HN 0.067 nan 8.310 nan 0.000 0.445 112 I N 1.901 122.486 120.570 0.025 0.000 3.059 112 I HA 0.057 4.227 4.170 -0.000 0.000 0.270 112 I C 2.012 178.109 176.117 -0.033 0.000 1.238 112 I CA 0.731 62.019 61.300 -0.020 0.000 1.478 112 I CB -1.573 36.374 38.000 -0.089 0.000 1.097 112 I HN 0.455 nan 8.210 nan 0.000 0.455 113 N N 0.265 118.963 118.700 -0.004 0.000 2.446 113 N HA -0.124 4.616 4.740 -0.000 0.000 0.179 113 N C 1.797 177.316 175.510 0.015 0.000 1.054 113 N CA 0.215 53.266 53.050 0.001 0.000 0.905 113 N CB 0.626 39.117 38.487 0.008 0.000 0.973 113 N HN 0.278 nan 8.380 nan 0.000 0.448 114 E N 1.703 121.913 120.200 0.016 0.000 2.030 114 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 114 E C 1.376 177.993 176.600 0.028 0.000 0.974 114 E CA 0.921 57.335 56.400 0.023 0.000 0.807 114 E CB 0.209 29.921 29.700 0.020 0.000 0.771 114 E HN 0.216 nan 8.360 nan 0.000 0.451 115 K N 0.233 120.647 120.400 0.024 0.000 2.209 115 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 115 K C 2.132 178.754 176.600 0.037 0.000 1.048 115 K CA 0.890 57.195 56.287 0.029 0.000 0.940 115 K CB -0.091 32.424 32.500 0.025 0.000 0.729 115 K HN 0.184 nan 8.250 nan 0.000 0.451 116 M N 0.774 120.388 119.600 0.024 0.000 2.446 116 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 116 M C 0.983 177.335 176.300 0.087 0.000 1.066 116 M CA 1.302 56.619 55.300 0.028 0.000 1.087 116 M CB -0.601 31.958 32.600 -0.069 0.000 1.406 116 M HN 0.154 nan 8.290 nan 0.000 0.459 117 N N -0.015 118.728 118.700 0.072 0.000 2.415 117 N HA -0.026 4.714 4.740 -0.000 0.000 0.174 117 N C 1.226 176.786 175.510 0.083 0.000 1.048 117 N CA 0.510 53.612 53.050 0.087 0.000 0.895 117 N CB 0.270 38.800 38.487 0.072 0.000 1.036 117 N HN -0.032 nan 8.380 nan 0.000 0.449 118 K N 0.207 120.648 120.400 0.068 0.000 2.365 118 K HA 0.058 4.378 4.320 -0.000 0.000 0.199 118 K C 1.297 177.944 176.600 0.078 0.000 1.045 118 K CA 0.282 56.607 56.287 0.063 0.000 0.962 118 K CB -0.111 32.418 32.500 0.049 0.000 0.759 118 K HN 0.111 nan 8.250 nan 0.000 0.469 119 L N 0.677 121.954 121.223 0.090 0.000 2.145 119 L HA 0.053 4.393 4.340 -0.000 0.000 0.201 119 L C 1.996 178.946 176.870 0.134 0.000 1.075 119 L CA 1.654 56.556 54.840 0.102 0.000 0.773 119 L CB -0.466 41.654 42.059 0.102 0.000 0.936 119 L HN 0.234 nan 8.230 nan 0.000 0.451 120 E N -0.520 119.771 120.200 0.152 0.000 2.153 120 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 120 E C 1.823 178.543 176.600 0.199 0.000 0.988 120 E CA 1.415 57.928 56.400 0.188 0.000 0.811 120 E CB -0.117 29.691 29.700 0.179 0.000 0.746 120 E HN 0.652 nan 8.360 nan 0.000 0.466 121 N N 0.060 118.848 118.700 0.145 0.000 2.149 121 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 121 N C 1.660 177.251 175.510 0.134 0.000 1.019 121 N CA 1.027 54.150 53.050 0.121 0.000 0.857 121 N CB 0.029 38.567 38.487 0.085 0.000 0.997 121 N HN 0.140 nan 8.380 nan 0.000 0.426 122 K N 0.219 120.709 120.400 0.150 0.000 2.097 122 K HA -0.174 4.145 4.320 -0.000 0.000 0.205 122 K C 1.827 178.569 176.600 0.237 0.000 1.050 122 K CA 0.861 57.248 56.287 0.166 0.000 0.938 122 K CB -0.310 32.285 32.500 0.159 0.000 0.718 122 K HN 0.281 nan 8.250 nan 0.000 0.442 123 Y N 2.201 122.572 120.300 0.118 0.000 2.163 123 Y HA -0.134 4.415 4.550 -0.000 0.000 0.288 123 Y C 1.915 177.938 175.900 0.205 0.000 1.136 123 Y CA 0.965 59.150 58.100 0.142 0.000 1.147 123 Y CB -0.454 38.046 38.460 0.067 0.000 0.987 123 Y HN -0.104 nan 8.280 nan 0.000 0.509 124 I N 0.346 120.968 120.570 0.087 0.000 2.335 124 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 124 I C 1.808 177.997 176.117 0.120 0.000 1.129 124 I CA 1.627 62.964 61.300 0.062 0.000 1.402 124 I CB -0.490 37.578 38.000 0.113 0.000 1.069 124 I HN 0.197 nan 8.210 nan 0.000 0.424 125 D N 1.201 121.668 120.400 0.111 0.000 2.149 125 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 125 D C 2.278 178.637 176.300 0.099 0.000 0.990 125 D CA 1.482 55.558 54.000 0.127 0.000 0.839 125 D CB -0.232 40.619 40.800 0.085 0.000 0.948 125 D HN 0.373 nan 8.370 nan 0.000 0.460 126 A N 0.145 122.938 122.820 -0.045 0.000 1.917 126 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 126 A C 2.033 179.391 177.584 -0.376 0.000 1.182 126 A CA 1.372 53.253 52.037 -0.261 0.000 0.633 126 A CB -1.087 17.485 19.000 -0.713 0.000 0.819 126 A HN 0.270 nan 8.150 nan 0.000 0.448 127 Y N -1.208 118.905 120.300 -0.313 0.000 2.200 127 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 127 Y C 2.519 178.401 175.900 -0.030 0.000 1.137 127 Y CA 1.418 59.351 58.100 -0.278 0.000 1.163 127 Y CB -0.644 37.738 38.460 -0.131 0.000 0.988 127 Y HN 0.551 nan 8.280 nan 0.000 0.518 128 H N 0.098 119.292 119.070 0.207 0.000 2.265 128 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 128 H C 2.212 177.657 175.328 0.194 0.000 1.084 128 H CA 2.426 58.614 56.048 0.234 0.000 1.261 128 H CB -0.360 29.493 29.762 0.152 0.000 1.360 128 H HN 0.184 nan 8.280 nan 0.000 0.487 129 V N 1.835 121.908 119.914 0.264 0.000 2.255 129 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 129 V C 2.979 179.146 176.094 0.121 0.000 1.051 129 V CA 1.717 64.131 62.300 0.190 0.000 1.018 129 V CB -0.631 31.287 31.823 0.158 0.000 0.641 129 V HN 0.353 nan 8.190 nan 0.000 0.445 130 I N -0.476 120.118 120.570 0.041 0.000 2.151 130 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 130 I C 2.392 178.647 176.117 0.231 0.000 1.080 130 I CA 1.953 63.285 61.300 0.052 0.000 1.339 130 I CB -1.439 36.486 38.000 -0.125 0.000 1.039 130 I HN 0.231 nan 8.210 nan 0.000 0.409 131 F N 1.094 121.214 119.950 0.283 0.000 2.113 131 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 131 F C 2.587 178.574 175.800 0.312 0.000 1.103 131 F CA 1.408 59.610 58.000 0.336 0.000 1.248 131 F CB -0.977 38.033 39.000 0.018 0.000 0.999 131 F HN 0.065 nan 8.300 nan 0.000 0.475 132 K N 0.452 121.000 120.400 0.246 0.000 1.991 132 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 132 K C 1.941 178.620 176.600 0.131 0.000 1.049 132 K CA 1.830 58.193 56.287 0.127 0.000 0.932 132 K CB -0.133 32.397 32.500 0.049 0.000 0.717 132 K HN 0.050 nan 8.250 nan 0.000 0.441 133 E N -0.237 120.030 120.200 0.111 0.000 2.209 133 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 133 E C 1.974 178.526 176.600 -0.080 0.000 0.993 133 E CA 1.264 57.681 56.400 0.029 0.000 0.819 133 E CB -0.349 29.370 29.700 0.032 0.000 0.745 133 E HN 0.608 nan 8.360 nan 0.000 0.477 134 G N 0.856 109.602 108.800 -0.091 0.000 2.448 134 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 134 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 134 G C 1.494 175.928 174.900 -0.776 0.000 1.135 134 G CA 0.475 45.119 45.100 -0.761 0.000 0.784 134 G HN 0.279 nan 8.290 nan 0.000 0.543 135 N N -0.255 118.296 118.700 -0.248 0.000 2.080 135 N HA -0.078 4.661 4.740 -0.000 0.000 0.189 135 N C 1.861 177.300 175.510 -0.118 0.000 1.036 135 N CA 0.623 53.612 53.050 -0.101 0.000 0.846 135 N CB -0.106 38.431 38.487 0.083 0.000 1.015 135 N HN 0.072 nan 8.380 nan 0.000 0.423 136 L N 1.062 122.235 121.223 -0.083 0.000 2.349 136 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 136 L C 0.765 177.575 176.870 -0.100 0.000 1.130 136 L CA 1.472 56.272 54.840 -0.067 0.000 0.791 136 L CB -0.702 41.334 42.059 -0.039 0.000 0.918 136 L HN 0.230 nan 8.230 nan 0.000 0.444 137 N N -0.612 117.987 118.700 -0.168 0.000 2.203 137 N HA 0.229 4.969 4.740 -0.000 0.000 0.207 137 N C 1.212 176.609 175.510 -0.189 0.000 1.130 137 N CA 0.639 53.589 53.050 -0.168 0.000 0.861 137 N CB 0.393 38.761 38.487 -0.199 0.000 1.005 137 N HN 0.207 nan 8.380 nan 0.000 0.507 138 G N 1.091 109.773 108.800 -0.195 0.000 2.341 138 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.292 138 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.292 138 G C 0.776 175.558 174.900 -0.197 0.000 1.021 138 G CA 0.635 45.640 45.100 -0.158 0.000 0.905 138 G HN 0.449 nan 8.290 nan 0.000 0.508 139 E N -1.982 117.976 120.200 -0.404 0.000 2.158 139 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 139 E C 1.103 177.637 176.600 -0.111 0.000 0.982 139 E CA 1.314 57.492 56.400 -0.371 0.000 0.823 139 E CB 0.132 29.376 29.700 -0.761 0.000 0.766 139 E HN 0.905 nan 8.360 nan 0.000 0.468 140 W N -1.401 119.914 121.300 0.024 0.000 2.923 140 W HA 0.518 5.178 4.660 -0.000 0.000 0.373 140 W C -1.105 175.410 176.519 -0.006 0.000 1.205 140 W CA -1.169 56.178 57.345 0.005 0.000 1.180 140 W CB 0.678 30.143 29.460 0.009 0.000 1.477 140 W HN -0.359 nan 8.180 nan 0.000 0.581 141 S N 1.248 117.146 115.700 0.330 0.000 2.746 141 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 141 S C -1.387 173.289 174.600 0.126 0.000 1.172 141 S CA -0.468 57.846 58.200 0.190 0.000 1.116 141 S CB -0.418 62.831 63.200 0.082 0.000 1.057 141 S HN 0.436 nan 8.310 nan 0.000 0.483 142 I N 5.392 126.045 120.570 0.139 0.000 2.362 142 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 142 I C 1.162 177.267 176.117 -0.021 0.000 0.994 142 I CA -0.591 60.692 61.300 -0.027 0.000 1.158 142 I CB 1.693 39.593 38.000 -0.167 0.000 1.315 142 I HN 0.782 nan 8.210 nan 0.000 0.451 143 N N 3.722 122.395 118.700 -0.046 0.000 2.422 143 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 143 N C -0.157 175.328 175.510 -0.040 0.000 1.080 143 N CA -0.001 53.031 53.050 -0.029 0.000 0.893 143 N CB 0.205 38.676 38.487 -0.028 0.000 0.973 143 N HN 0.580 nan 8.380 nan 0.000 0.456 144 D N 0.758 121.112 120.400 -0.078 0.000 3.010 144 D HA 0.105 4.745 4.640 -0.000 0.000 0.347 144 D C 1.019 177.254 176.300 -0.110 0.000 1.340 144 D CA -0.636 53.318 54.000 -0.077 0.000 0.858 144 D CB 0.408 41.156 40.800 -0.086 0.000 1.111 144 D HN -0.079 nan 8.370 nan 0.000 0.482 145 V N 1.049 120.904 119.914 -0.098 0.000 2.277 145 V HA -0.351 3.769 4.120 -0.000 0.000 0.253 145 V C 2.326 178.379 176.094 -0.068 0.000 1.067 145 V CA 1.886 64.105 62.300 -0.136 0.000 1.047 145 V CB -0.539 31.208 31.823 -0.128 0.000 0.649 145 V HN 0.504 nan 8.190 nan 0.000 0.447 146 N N -0.341 118.383 118.700 0.040 0.000 2.205 146 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 146 N C 1.792 177.333 175.510 0.052 0.000 1.015 146 N CA 1.625 54.751 53.050 0.128 0.000 0.862 146 N CB -0.085 38.484 38.487 0.136 0.000 0.986 146 N HN 0.563 nan 8.380 nan 0.000 0.429 147 A N 0.628 123.439 122.820 -0.016 0.000 1.861 147 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 147 A C 2.477 180.021 177.584 -0.066 0.000 1.199 147 A CA 0.628 52.646 52.037 -0.031 0.000 0.613 147 A CB -0.778 18.193 19.000 -0.049 0.000 0.846 147 A HN 0.054 nan 8.150 nan 0.000 0.446 148 V N 0.497 120.307 119.914 -0.174 0.000 2.380 148 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 148 V C 2.832 178.838 176.094 -0.147 0.000 1.063 148 V CA 2.460 64.597 62.300 -0.272 0.000 1.055 148 V CB -0.748 30.672 31.823 -0.670 0.000 0.657 148 V HN 0.577 nan 8.190 nan 0.000 0.455 149 S N -0.687 114.983 115.700 -0.050 0.000 2.348 149 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 149 S C 1.940 176.551 174.600 0.018 0.000 1.033 149 S CA 1.541 59.835 58.200 0.156 0.000 1.010 149 S CB -0.292 63.071 63.200 0.271 0.000 0.891 149 S HN 0.604 nan 8.310 nan 0.000 0.442 150 K N 0.615 121.033 120.400 0.030 0.000 2.152 150 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 150 K C 1.928 178.521 176.600 -0.012 0.000 1.048 150 K CA 1.095 57.392 56.287 0.017 0.000 0.933 150 K CB -0.363 32.159 32.500 0.037 0.000 0.721 150 K HN 0.367 nan 8.250 nan 0.000 0.447 151 I N 0.879 121.452 120.570 0.005 0.000 2.162 151 I HA -0.253 3.916 4.170 -0.000 0.000 0.238 151 I C 2.572 178.678 176.117 -0.018 0.000 1.076 151 I CA 1.060 62.394 61.300 0.055 0.000 1.353 151 I CB -0.485 37.605 38.000 0.151 0.000 1.063 151 I HN 0.103 nan 8.210 nan 0.000 0.408 152 A N 1.014 123.738 122.820 -0.160 0.000 1.884 152 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 152 A C 2.540 179.746 177.584 -0.630 0.000 1.197 152 A CA 2.567 54.292 52.037 -0.520 0.000 0.637 152 A CB -1.246 17.346 19.000 -0.680 0.000 0.827 152 A HN 0.470 nan 8.150 nan 0.000 0.450 153 A N 0.277 122.633 122.820 -0.774 0.000 1.859 153 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 153 A C 1.929 179.490 177.584 -0.039 0.000 1.209 153 A CA 2.106 53.899 52.037 -0.405 0.000 0.639 153 A CB -0.883 17.997 19.000 -0.199 0.000 0.835 153 A HN 0.651 nan 8.150 nan 0.000 0.450 154 N N -0.013 118.672 118.700 -0.025 0.000 2.331 154 N HA -0.026 4.713 4.740 -0.000 0.000 0.180 154 N C 1.861 177.361 175.510 -0.015 0.000 1.019 154 N CA 1.243 54.304 53.050 0.019 0.000 0.881 154 N CB -0.430 38.079 38.487 0.037 0.000 0.972 154 N HN 0.530 nan 8.380 nan 0.000 0.435 155 A N 1.058 123.849 122.820 -0.047 0.000 1.873 155 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 155 A C 2.544 179.964 177.584 -0.274 0.000 1.186 155 A CA 1.044 53.021 52.037 -0.100 0.000 0.616 155 A CB -0.754 18.267 19.000 0.035 0.000 0.823 155 A HN 0.069 nan 8.150 nan 0.000 0.442 156 V N 1.493 121.256 119.914 -0.250 0.000 2.295 156 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 156 V C 2.253 178.264 176.094 -0.138 0.000 1.049 156 V CA 2.157 64.319 62.300 -0.230 0.000 1.024 156 V CB -1.007 30.789 31.823 -0.045 0.000 0.648 156 V HN 0.609 nan 8.190 nan 0.000 0.447 157 N N 1.030 119.695 118.700 -0.060 0.000 2.149 157 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 157 N C 1.879 177.298 175.510 -0.152 0.000 1.019 157 N CA 1.640 54.612 53.050 -0.130 0.000 0.857 157 N CB -0.830 37.580 38.487 -0.128 0.000 0.997 157 N HN 0.537 nan 8.380 nan 0.000 0.426 158 G N 1.732 110.503 108.800 -0.048 0.000 2.446 158 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 158 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 158 G C 1.643 176.594 174.900 0.085 0.000 1.168 158 G CA 0.490 45.673 45.100 0.138 0.000 0.771 158 G HN 0.288 nan 8.290 nan 0.000 0.551 159 I N 0.201 120.718 120.570 -0.088 0.000 2.286 159 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 159 I C 2.754 178.818 176.117 -0.088 0.000 1.115 159 I CA 0.336 61.576 61.300 -0.100 0.000 1.392 159 I CB -0.164 37.694 38.000 -0.236 0.000 1.065 159 I HN 0.041 nan 8.210 nan 0.000 0.418 160 V N 0.422 120.249 119.914 -0.144 0.000 2.270 160 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 160 V C 2.437 178.393 176.094 -0.230 0.000 1.043 160 V CA 2.507 64.707 62.300 -0.166 0.000 1.014 160 V CB -0.733 30.958 31.823 -0.220 0.000 0.645 160 V HN 0.434 nan 8.190 nan 0.000 0.447 161 T N -0.455 113.874 114.554 -0.374 0.000 2.951 161 T HA -0.029 4.320 4.350 -0.000 0.000 0.268 161 T C 1.008 175.304 174.700 -0.674 0.000 1.073 161 T CA 1.264 62.986 62.100 -0.629 0.000 1.134 161 T CB -0.268 68.016 68.868 -0.973 0.000 0.884 161 T HN 0.447 nan 8.240 nan 0.000 0.479 162 F N 0.571 120.466 119.950 -0.092 0.000 2.735 162 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 162 F C 1.341 177.126 175.800 -0.025 0.000 1.119 162 F CA -0.377 57.587 58.000 -0.059 0.000 1.280 162 F CB 0.512 39.474 39.000 -0.062 0.000 0.994 162 F HN -0.054 nan 8.300 nan 0.000 0.520 163 T N -2.916 111.697 114.554 0.098 0.000 3.043 163 T HA 0.005 4.355 4.350 -0.000 0.000 0.272 163 T C 1.312 176.069 174.700 0.095 0.000 0.990 163 T CA 0.050 62.204 62.100 0.091 0.000 0.897 163 T CB -0.327 68.579 68.868 0.064 0.000 1.111 163 T HN 0.141 nan 8.240 nan 0.000 0.529 164 H N 2.868 121.909 119.070 -0.047 0.000 2.520 164 H HA -0.105 4.450 4.556 -0.000 0.000 0.295 164 H C 2.268 177.588 175.328 -0.014 0.000 1.096 164 H CA 1.584 57.585 56.048 -0.078 0.000 1.249 164 H CB 0.280 29.953 29.762 -0.148 0.000 1.365 164 H HN 0.421 nan 8.280 nan 0.000 0.556 165 E N 0.628 120.851 120.200 0.039 0.000 2.435 165 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 165 E C -0.091 176.511 176.600 0.002 0.000 1.029 165 E CA 0.171 56.576 56.400 0.009 0.000 0.865 165 E CB 0.052 29.773 29.700 0.034 0.000 0.833 165 E HN 0.590 nan 8.360 nan 0.000 0.510 166 Q N 1.879 121.688 119.800 0.014 0.000 2.214 166 Q HA 0.221 4.561 4.340 -0.000 0.000 0.251 166 Q C 0.290 176.306 176.000 0.027 0.000 0.936 166 Q CA -0.877 54.940 55.803 0.023 0.000 0.894 166 Q CB 0.852 29.613 28.738 0.037 0.000 1.252 166 Q HN 0.201 nan 8.270 nan 0.000 0.448 167 N N 1.421 120.134 118.700 0.022 0.000 2.492 167 N HA -0.076 4.664 4.740 -0.000 0.000 0.260 167 N C 0.590 176.112 175.510 0.020 0.000 1.215 167 N CA -0.097 52.962 53.050 0.015 0.000 0.923 167 N CB 0.927 39.415 38.487 0.001 0.000 1.092 167 N HN 0.689 nan 8.380 nan 0.000 0.448 168 I N 2.794 123.356 120.570 -0.013 0.000 2.229 168 I HA -0.362 3.808 4.170 -0.000 0.000 0.250 168 I C 1.354 177.465 176.117 -0.009 0.000 1.096 168 I CA 1.704 62.980 61.300 -0.039 0.000 1.358 168 I CB -0.579 37.275 38.000 -0.244 0.000 1.047 168 I HN 0.664 nan 8.210 nan 0.000 0.422 169 N N -0.123 118.571 118.700 -0.011 0.000 2.216 169 N HA -0.195 4.545 4.740 -0.000 0.000 0.183 169 N C 1.796 177.323 175.510 0.028 0.000 1.017 169 N CA 1.127 54.181 53.050 0.007 0.000 0.861 169 N CB -0.278 38.211 38.487 0.003 0.000 0.986 169 N HN 0.398 nan 8.380 nan 0.000 0.428 170 E N 1.849 122.067 120.200 0.030 0.000 2.031 170 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 170 E C 1.701 178.334 176.600 0.054 0.000 0.994 170 E CA 1.403 57.827 56.400 0.041 0.000 0.800 170 E CB -0.026 29.696 29.700 0.037 0.000 0.752 170 E HN 0.209 nan 8.360 nan 0.000 0.447 171 R N 0.160 120.696 120.500 0.060 0.000 2.096 171 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 171 R C 2.586 178.928 176.300 0.071 0.000 1.139 171 R CA 1.764 57.908 56.100 0.072 0.000 0.952 171 R CB -0.734 29.628 30.300 0.103 0.000 0.854 171 R HN 0.365 nan 8.270 nan 0.000 0.436 172 I N 0.732 121.341 120.570 0.066 0.000 2.546 172 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 172 I C 2.596 178.763 176.117 0.083 0.000 1.163 172 I CA 0.799 62.141 61.300 0.070 0.000 1.457 172 I CB -0.249 37.784 38.000 0.055 0.000 1.092 172 I HN 0.049 nan 8.210 nan 0.000 0.434 173 K N 1.381 121.826 120.400 0.075 0.000 2.025 173 K HA -0.072 4.247 4.320 -0.000 0.000 0.207 173 K C 2.093 178.758 176.600 0.109 0.000 1.049 173 K CA 1.353 57.690 56.287 0.084 0.000 0.933 173 K CB -0.321 32.219 32.500 0.066 0.000 0.714 173 K HN 0.300 nan 8.250 nan 0.000 0.438 174 L N 0.147 121.432 121.223 0.102 0.000 2.017 174 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 174 L C 2.633 179.601 176.870 0.164 0.000 1.073 174 L CA 1.169 56.082 54.840 0.121 0.000 0.745 174 L CB -0.465 41.649 42.059 0.090 0.000 0.894 174 L HN 0.176 nan 8.230 nan 0.000 0.432 175 M N 0.228 119.907 119.600 0.132 0.000 2.202 175 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 175 M C 1.839 178.280 176.300 0.235 0.000 1.063 175 M CA 1.724 57.116 55.300 0.152 0.000 1.097 175 M CB -0.571 32.079 32.600 0.082 0.000 1.382 175 M HN 0.154 nan 8.290 nan 0.000 0.413 176 N N -0.253 118.578 118.700 0.220 0.000 2.300 176 N HA -0.122 4.618 4.740 -0.000 0.000 0.179 176 N C 1.647 177.349 175.510 0.320 0.000 1.016 176 N CA 0.966 54.196 53.050 0.300 0.000 0.876 176 N CB -0.195 38.439 38.487 0.245 0.000 0.979 176 N HN 0.292 nan 8.380 nan 0.000 0.432 177 K N 1.270 121.818 120.400 0.246 0.000 2.026 177 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 177 K C 1.865 178.597 176.600 0.220 0.000 1.048 177 K CA 0.894 57.310 56.287 0.215 0.000 0.929 177 K CB -0.762 31.843 32.500 0.176 0.000 0.713 177 K HN 0.073 nan 8.250 nan 0.000 0.439 178 F N 0.964 120.985 119.950 0.118 0.000 2.095 178 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 178 F C 1.870 177.755 175.800 0.141 0.000 1.104 178 F CA 2.050 60.120 58.000 0.118 0.000 1.232 178 F CB -0.631 38.418 39.000 0.081 0.000 0.987 178 F HN 0.021 nan 8.300 nan 0.000 0.475 179 S N -0.013 115.709 115.700 0.037 0.000 2.400 179 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 179 S C 1.953 176.425 174.600 -0.213 0.000 1.025 179 S CA 1.349 59.448 58.200 -0.169 0.000 0.993 179 S CB -0.502 62.466 63.200 -0.386 0.000 0.808 179 S HN 0.590 nan 8.310 nan 0.000 0.478 180 Q N 0.567 120.354 119.800 -0.023 0.000 2.016 180 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 180 Q C 2.128 178.150 176.000 0.037 0.000 0.978 180 Q CA 1.142 57.019 55.803 0.124 0.000 0.833 180 Q CB -0.164 28.733 28.738 0.265 0.000 0.895 180 Q HN 0.512 nan 8.270 nan 0.000 0.427 181 I N 0.101 120.662 120.570 -0.015 0.000 2.090 181 I HA -0.298 3.872 4.170 -0.000 0.000 0.236 181 I C 2.224 178.270 176.117 -0.119 0.000 1.064 181 I CA 1.248 62.516 61.300 -0.053 0.000 1.324 181 I CB -0.472 37.502 38.000 -0.044 0.000 1.044 181 I HN 0.227 nan 8.210 nan 0.000 0.399 182 F N 1.137 120.830 119.950 -0.429 0.000 2.085 182 F HA -0.312 4.215 4.527 -0.000 0.000 0.299 182 F C 2.221 177.817 175.800 -0.340 0.000 1.096 182 F CA 1.777 59.519 58.000 -0.431 0.000 1.227 182 F CB -0.305 38.319 39.000 -0.627 0.000 0.983 182 F HN -0.052 nan 8.300 nan 0.000 0.482 183 L N 0.438 121.657 121.223 -0.007 0.000 2.201 183 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 183 L C 2.132 178.951 176.870 -0.085 0.000 1.105 183 L CA 1.545 56.320 54.840 -0.110 0.000 0.775 183 L CB -1.218 40.815 42.059 -0.043 0.000 0.913 183 L HN 0.291 nan 8.230 nan 0.000 0.440 184 N N -0.822 117.839 118.700 -0.065 0.000 2.300 184 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 184 N C 1.562 177.009 175.510 -0.106 0.000 1.016 184 N CA 0.847 53.872 53.050 -0.042 0.000 0.876 184 N CB 0.035 38.514 38.487 -0.012 0.000 0.979 184 N HN 0.396 nan 8.380 nan 0.000 0.432 185 G N 0.356 109.033 108.800 -0.204 0.000 3.061 185 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 185 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 185 G C 1.166 175.890 174.900 -0.293 0.000 1.175 185 G CA -0.101 44.849 45.100 -0.250 0.000 0.812 185 G HN 0.237 nan 8.290 nan 0.000 0.523 186 L N -0.245 120.823 121.223 -0.259 0.000 2.638 186 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 186 L C 1.022 177.839 176.870 -0.088 0.000 1.099 186 L CA -0.057 54.636 54.840 -0.244 0.000 0.883 186 L CB 0.296 42.153 42.059 -0.338 0.000 1.136 186 L HN 0.043 nan 8.230 nan 0.000 0.492 187 S N 0.000 115.668 115.700 -0.053 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.201 58.200 0.002 0.000 1.107 187 S CB 0.000 63.217 63.200 0.029 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517