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 3bti_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 0.000 175.521 175.510 0.019 0.000 1.280 2 N CA 0.000 53.058 53.050 0.013 0.000 0.885 2 N CB 0.000 38.500 38.487 0.021 0.000 1.341 3 L N 3.277 124.525 121.223 0.042 0.000 2.263 3 L HA 0.021 4.361 4.340 -0.001 0.000 0.216 3 L C 2.247 179.151 176.870 0.056 0.000 1.111 3 L CA 1.913 56.794 54.840 0.068 0.000 0.773 3 L CB -0.536 41.589 42.059 0.110 0.000 0.906 3 L HN 0.351 nan 8.230 nan 0.000 0.439 4 K N -1.009 119.362 120.400 -0.048 0.000 2.076 4 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 4 K C 1.549 178.160 176.600 0.019 0.000 1.051 4 K CA 1.409 57.592 56.287 -0.173 0.000 0.949 4 K CB -0.071 32.111 32.500 -0.530 0.000 0.726 4 K HN 0.363 nan 8.250 nan 0.000 0.443 5 D N 0.846 121.247 120.400 0.002 0.000 2.183 5 D HA -0.145 4.495 4.640 -0.001 0.000 0.203 5 D C 1.797 178.110 176.300 0.021 0.000 0.969 5 D CA 0.957 54.968 54.000 0.020 0.000 0.842 5 D CB 0.047 40.853 40.800 0.009 0.000 0.957 5 D HN 0.142 nan 8.370 nan 0.000 0.484 6 K N 1.403 121.819 120.400 0.026 0.000 2.097 6 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 6 K C 2.012 178.629 176.600 0.028 0.000 1.050 6 K CA 0.691 56.993 56.287 0.025 0.000 0.938 6 K CB -0.394 32.124 32.500 0.031 0.000 0.718 6 K HN 0.103 nan 8.250 nan 0.000 0.442 7 I N 0.260 120.865 120.570 0.058 0.000 2.202 7 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 7 I C 2.038 178.153 176.117 -0.004 0.000 1.091 7 I CA 1.009 62.348 61.300 0.064 0.000 1.368 7 I CB -0.172 37.939 38.000 0.184 0.000 1.058 7 I HN 0.138 nan 8.210 nan 0.000 0.410 8 L N 0.322 121.539 121.223 -0.009 0.000 2.012 8 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 8 L C 2.684 179.526 176.870 -0.047 0.000 1.073 8 L CA 1.721 56.520 54.840 -0.069 0.000 0.748 8 L CB -1.370 40.662 42.059 -0.045 0.000 0.891 8 L HN 0.322 nan 8.230 nan 0.000 0.431 9 G N -0.107 108.679 108.800 -0.023 0.000 2.545 9 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 9 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 9 G C 1.564 176.444 174.900 -0.033 0.000 1.218 9 G CA 1.207 46.295 45.100 -0.021 0.000 0.787 9 G HN 0.194 nan 8.290 nan 0.000 0.571 10 V N 1.682 121.574 119.914 -0.037 0.000 2.332 10 V HA -0.145 3.975 4.120 -0.001 0.000 0.248 10 V C 3.338 179.370 176.094 -0.105 0.000 1.055 10 V CA 2.102 64.368 62.300 -0.057 0.000 1.038 10 V CB -0.980 30.814 31.823 -0.048 0.000 0.651 10 V HN 0.530 nan 8.190 nan 0.000 0.450 11 A N 0.038 122.787 122.820 -0.119 0.000 1.877 11 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 11 A C 2.363 179.859 177.584 -0.145 0.000 1.186 11 A CA 2.266 54.168 52.037 -0.225 0.000 0.620 11 A CB -0.544 18.380 19.000 -0.128 0.000 0.822 11 A HN 0.541 nan 8.150 nan 0.000 0.443 12 K N -0.590 119.816 120.400 0.009 0.000 2.103 12 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 12 K C 1.740 178.363 176.600 0.038 0.000 1.048 12 K CA 1.613 57.948 56.287 0.080 0.000 0.930 12 K CB -0.128 32.364 32.500 -0.014 0.000 0.716 12 K HN 0.393 nan 8.250 nan 0.000 0.444 13 E N 0.915 121.099 120.200 -0.027 0.000 2.106 13 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 13 E C 2.145 178.719 176.600 -0.044 0.000 0.984 13 E CA 0.856 57.237 56.400 -0.032 0.000 0.806 13 E CB -0.155 29.522 29.700 -0.038 0.000 0.750 13 E HN 0.373 nan 8.360 nan 0.000 0.458 14 L N -0.324 120.829 121.223 -0.116 0.000 1.994 14 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 14 L C 2.505 179.330 176.870 -0.075 0.000 1.071 14 L CA 1.200 55.944 54.840 -0.160 0.000 0.745 14 L CB -0.550 41.317 42.059 -0.319 0.000 0.892 14 L HN 0.071 nan 8.230 nan 0.000 0.431 15 F N -0.061 119.913 119.950 0.040 0.000 2.120 15 F HA -0.324 4.203 4.527 -0.001 0.000 0.300 15 F C 2.456 178.283 175.800 0.045 0.000 1.095 15 F CA 1.234 59.295 58.000 0.103 0.000 1.249 15 F CB -0.322 38.818 39.000 0.233 0.000 0.995 15 F HN 0.010 nan 8.300 nan 0.000 0.480 16 I N -0.062 120.609 120.570 0.169 0.000 2.226 16 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 16 I C 2.444 178.579 176.117 0.029 0.000 1.100 16 I CA 1.509 62.837 61.300 0.045 0.000 1.374 16 I CB -0.390 37.599 38.000 -0.018 0.000 1.057 16 I HN 0.104 nan 8.210 nan 0.000 0.413 17 K N 0.504 120.917 120.400 0.021 0.000 2.116 17 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 17 K C 1.375 177.983 176.600 0.012 0.000 1.052 17 K CA 1.140 57.429 56.287 0.005 0.000 0.952 17 K CB 0.249 32.741 32.500 -0.012 0.000 0.729 17 K HN 0.245 nan 8.250 nan 0.000 0.446 18 N N -0.438 118.277 118.700 0.024 0.000 2.171 18 N HA 0.135 4.875 4.740 -0.001 0.000 0.212 18 N C -0.068 175.479 175.510 0.063 0.000 1.184 18 N CA 0.786 53.851 53.050 0.024 0.000 0.888 18 N CB 1.626 40.109 38.487 -0.007 0.000 1.038 18 N HN 0.324 nan 8.380 nan 0.000 0.517 19 G N 0.845 109.723 108.800 0.130 0.000 2.655 19 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.680 19 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.680 19 G C -0.022 175.078 174.900 0.334 0.000 1.302 19 G CA -0.143 45.066 45.100 0.181 0.000 0.872 19 G HN 0.130 nan 8.290 nan 0.000 0.540 20 Y N 1.233 121.632 120.300 0.166 0.000 2.231 20 Y HA 0.045 4.595 4.550 -0.001 0.000 0.294 20 Y C 2.703 178.718 175.900 0.192 0.000 1.120 20 Y CA 2.336 60.526 58.100 0.152 0.000 1.141 20 Y CB -0.193 38.083 38.460 -0.306 0.000 1.022 20 Y HN 0.512 nan 8.280 nan 0.000 0.523 21 N N 0.632 119.266 118.700 -0.111 0.000 2.142 21 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 21 N C 1.939 177.373 175.510 -0.127 0.000 1.023 21 N CA 1.517 54.464 53.050 -0.171 0.000 0.852 21 N CB -0.694 37.774 38.487 -0.032 0.000 0.998 21 N HN 0.476 nan 8.380 nan 0.000 0.424 22 A N 0.603 123.392 122.820 -0.052 0.000 2.014 22 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 22 A C 1.043 178.591 177.584 -0.060 0.000 1.163 22 A CA 0.680 52.693 52.037 -0.041 0.000 0.652 22 A CB -0.588 18.403 19.000 -0.016 0.000 0.808 22 A HN 0.175 nan 8.150 nan 0.000 0.449 23 T N 2.317 116.829 114.554 -0.070 0.000 2.799 23 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 23 T C 0.563 175.188 174.700 -0.125 0.000 0.947 23 T CA 0.597 62.611 62.100 -0.144 0.000 1.141 23 T CB 0.342 69.013 68.868 -0.328 0.000 0.891 23 T HN 0.562 nan 8.240 nan 0.000 0.533 24 T N -0.318 114.176 114.554 -0.100 0.000 2.918 24 T HA 0.319 4.669 4.350 -0.001 0.000 0.283 24 T C 1.667 176.337 174.700 -0.049 0.000 1.001 24 T CA -0.473 61.594 62.100 -0.055 0.000 1.041 24 T CB 1.262 70.110 68.868 -0.033 0.000 1.028 24 T HN 0.544 nan 8.240 nan 0.000 0.511 25 T N -1.813 112.744 114.554 0.004 0.000 3.085 25 T HA 0.164 4.514 4.350 -0.001 0.000 0.263 25 T C 2.075 176.789 174.700 0.024 0.000 1.127 25 T CA 0.774 62.892 62.100 0.031 0.000 1.103 25 T CB -0.861 68.063 68.868 0.093 0.000 0.921 25 T HN 0.777 nan 8.240 nan 0.000 0.510 26 G N 1.417 110.223 108.800 0.011 0.000 2.394 26 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.215 26 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.215 26 G C 1.450 176.346 174.900 -0.007 0.000 1.165 26 G CA 0.590 45.696 45.100 0.011 0.000 0.784 26 G HN 0.621 nan 8.290 nan 0.000 0.535 27 E N 0.304 120.485 120.200 -0.032 0.000 2.023 27 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 27 E C 2.499 179.069 176.600 -0.051 0.000 1.003 27 E CA 0.886 57.257 56.400 -0.049 0.000 0.809 27 E CB -0.240 29.411 29.700 -0.081 0.000 0.755 27 E HN 0.440 nan 8.360 nan 0.000 0.449 28 I N 1.040 121.567 120.570 -0.073 0.000 2.145 28 I HA -0.323 3.846 4.170 -0.001 0.000 0.244 28 I C 2.475 178.589 176.117 -0.005 0.000 1.075 28 I CA 1.081 62.343 61.300 -0.064 0.000 1.332 28 I CB -0.405 37.551 38.000 -0.074 0.000 1.033 28 I HN 0.005 nan 8.210 nan 0.000 0.410 29 V N 0.590 120.518 119.914 0.023 0.000 2.233 29 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 29 V C 2.582 178.696 176.094 0.033 0.000 1.050 29 V CA 1.820 64.150 62.300 0.050 0.000 1.010 29 V CB -0.700 31.160 31.823 0.063 0.000 0.637 29 V HN 0.357 nan 8.190 nan 0.000 0.444 30 K N 0.095 120.505 120.400 0.017 0.000 1.973 30 K HA -0.072 4.248 4.320 -0.001 0.000 0.212 30 K C 2.125 178.728 176.600 0.005 0.000 1.047 30 K CA 1.621 57.914 56.287 0.011 0.000 0.937 30 K CB -0.835 31.667 32.500 0.003 0.000 0.721 30 K HN 0.389 nan 8.250 nan 0.000 0.440 31 L N 1.448 122.666 121.223 -0.008 0.000 2.189 31 L HA -0.211 4.129 4.340 -0.001 0.000 0.214 31 L C 2.173 179.040 176.870 -0.005 0.000 1.097 31 L CA 1.763 56.595 54.840 -0.013 0.000 0.764 31 L CB -0.488 41.552 42.059 -0.032 0.000 0.900 31 L HN 0.257 nan 8.230 nan 0.000 0.436 32 S N -1.868 113.834 115.700 0.004 0.000 2.575 32 S HA -0.000 4.469 4.470 -0.001 0.000 0.215 32 S C 0.704 175.321 174.600 0.029 0.000 0.966 32 S CA -0.177 58.032 58.200 0.016 0.000 0.911 32 S CB 0.076 63.292 63.200 0.027 0.000 0.780 32 S HN 0.448 nan 8.310 nan 0.000 0.514 33 E N 0.459 120.675 120.200 0.027 0.000 2.416 33 E HA -0.164 4.186 4.350 -0.001 0.000 0.249 33 E C -0.019 176.609 176.600 0.046 0.000 1.124 33 E CA 0.594 57.012 56.400 0.031 0.000 0.732 33 E CB -1.721 27.994 29.700 0.024 0.000 1.286 33 E HN 0.579 nan 8.360 nan 0.000 0.394 34 S N -0.894 114.842 115.700 0.060 0.000 2.694 34 S HA 0.766 5.235 4.470 -0.001 0.000 0.286 34 S C -0.288 174.357 174.600 0.074 0.000 1.080 34 S CA 0.249 58.499 58.200 0.084 0.000 0.953 34 S CB 1.559 64.834 63.200 0.126 0.000 1.313 34 S HN 0.320 nan 8.310 nan 0.000 0.555 35 S N -0.389 115.365 115.700 0.091 0.000 2.627 35 S HA 0.506 4.975 4.470 -0.001 0.000 0.283 35 S C 0.095 174.757 174.600 0.103 0.000 1.127 35 S CA -0.989 57.256 58.200 0.076 0.000 0.863 35 S CB 1.516 64.749 63.200 0.055 0.000 1.121 35 S HN 0.696 nan 8.310 nan 0.000 0.479 36 K N 0.651 121.104 120.400 0.088 0.000 2.097 36 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 36 K C 2.141 178.830 176.600 0.149 0.000 1.049 36 K CA 1.399 57.755 56.287 0.114 0.000 0.933 36 K CB -0.761 31.786 32.500 0.078 0.000 0.717 36 K HN 0.739 nan 8.250 nan 0.000 0.442 37 G N 1.845 110.707 108.800 0.104 0.000 2.433 37 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.216 37 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.216 37 G C 1.336 176.331 174.900 0.159 0.000 1.186 37 G CA 0.895 46.060 45.100 0.109 0.000 0.779 37 G HN 0.344 nan 8.290 nan 0.000 0.543 38 N N 0.216 118.987 118.700 0.118 0.000 2.120 38 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 38 N C 2.341 177.985 175.510 0.224 0.000 1.024 38 N CA 1.037 54.158 53.050 0.119 0.000 0.852 38 N CB -0.096 38.465 38.487 0.124 0.000 1.003 38 N HN 0.354 nan 8.380 nan 0.000 0.424 39 L N 0.230 121.612 121.223 0.264 0.000 2.083 39 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 39 L C 2.406 179.460 176.870 0.306 0.000 1.083 39 L CA 1.292 56.335 54.840 0.338 0.000 0.752 39 L CB -0.479 41.755 42.059 0.292 0.000 0.899 39 L HN 0.254 nan 8.230 nan 0.000 0.433 40 Y N -0.758 119.641 120.300 0.165 0.000 2.163 40 Y HA -0.361 4.188 4.550 -0.001 0.000 0.288 40 Y C 2.452 178.397 175.900 0.076 0.000 1.136 40 Y CA 2.067 60.244 58.100 0.128 0.000 1.147 40 Y CB -0.685 37.836 38.460 0.101 0.000 0.987 40 Y HN 0.336 nan 8.280 nan 0.000 0.509 41 Y N -0.137 120.185 120.300 0.037 0.000 2.256 41 Y HA -0.291 4.259 4.550 -0.001 0.000 0.288 41 Y C 2.168 177.864 175.900 -0.339 0.000 1.155 41 Y CA 2.281 60.293 58.100 -0.147 0.000 1.203 41 Y CB -0.557 37.795 38.460 -0.181 0.000 0.980 41 Y HN 0.256 nan 8.280 nan 0.000 0.530 42 H N -1.910 116.936 119.070 -0.374 0.000 2.465 42 H HA 0.101 4.657 4.556 -0.001 0.000 0.289 42 H C 0.850 175.492 175.328 -1.144 0.000 1.022 42 H CA 1.566 57.104 56.048 -0.850 0.000 1.340 42 H CB -0.056 29.152 29.762 -0.923 0.000 1.437 42 H HN 0.490 nan 8.280 nan 0.000 0.539 43 F N -1.035 118.887 119.950 -0.046 0.000 2.925 43 F HA 0.175 4.702 4.527 -0.001 0.000 0.359 43 F C 1.139 176.845 175.800 -0.157 0.000 1.038 43 F CA -0.189 57.767 58.000 -0.072 0.000 1.130 43 F CB 0.886 39.897 39.000 0.018 0.000 1.093 43 F HN -0.195 nan 8.300 nan 0.000 0.561 44 K N -0.016 120.259 120.400 -0.208 0.000 7.487 44 K HA -0.198 4.121 4.320 -0.001 0.000 0.481 44 K C 0.531 177.136 176.600 0.008 0.000 0.360 44 K CA 2.206 58.254 56.287 -0.398 0.000 1.960 44 K CB -1.691 30.633 32.500 -0.292 0.000 0.652 44 K HN 0.484 nan 8.250 nan 0.000 0.846 45 T N -3.367 111.251 114.554 0.108 0.000 2.804 45 T HA 0.575 4.925 4.350 -0.001 0.000 0.290 45 T C 0.751 175.572 174.700 0.201 0.000 1.099 45 T CA -0.361 61.839 62.100 0.167 0.000 1.011 45 T CB 2.272 71.224 68.868 0.140 0.000 1.291 45 T HN 0.169 nan 8.240 nan 0.000 0.523 46 K N 0.057 120.597 120.400 0.232 0.000 2.062 46 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 46 K C 1.864 178.661 176.600 0.328 0.000 1.051 46 K CA 1.345 57.820 56.287 0.313 0.000 0.941 46 K CB -0.200 32.510 32.500 0.350 0.000 0.719 46 K HN 0.662 nan 8.250 nan 0.000 0.440 47 E N 0.564 120.919 120.200 0.258 0.000 2.097 47 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 47 E C 1.605 178.254 176.600 0.081 0.000 1.000 47 E CA 1.938 58.420 56.400 0.136 0.000 0.804 47 E CB -0.221 29.389 29.700 -0.150 0.000 0.740 47 E HN 0.378 nan 8.360 nan 0.000 0.454 48 N N -0.250 118.503 118.700 0.088 0.000 2.207 48 N HA -0.018 4.722 4.740 -0.001 0.000 0.182 48 N C 1.723 177.250 175.510 0.027 0.000 1.020 48 N CA 0.378 53.477 53.050 0.082 0.000 0.858 48 N CB -0.013 38.552 38.487 0.130 0.000 0.991 48 N HN 0.044 nan 8.380 nan 0.000 0.427 49 L N 0.096 121.309 121.223 -0.016 0.000 1.971 49 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 49 L C 2.021 178.717 176.870 -0.290 0.000 1.072 49 L CA 1.652 56.250 54.840 -0.404 0.000 0.758 49 L CB -0.388 41.518 42.059 -0.256 0.000 0.889 49 L HN 0.210 nan 8.230 nan 0.000 0.433 50 F N 0.347 120.125 119.950 -0.287 0.000 2.069 50 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 50 F C 2.303 177.754 175.800 -0.582 0.000 1.113 50 F CA 1.829 59.490 58.000 -0.564 0.000 1.214 50 F CB -0.297 38.109 39.000 -0.990 0.000 0.978 50 F HN 0.002 nan 8.300 nan 0.000 0.474 51 L N -0.095 120.934 121.223 -0.323 0.000 2.129 51 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 51 L C 2.354 179.108 176.870 -0.194 0.000 1.087 51 L CA 1.587 56.294 54.840 -0.221 0.000 0.757 51 L CB -0.666 41.379 42.059 -0.025 0.000 0.896 51 L HN 0.188 nan 8.230 nan 0.000 0.434 52 E N 0.641 120.730 120.200 -0.185 0.000 2.107 52 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 52 E C 2.050 178.534 176.600 -0.193 0.000 0.982 52 E CA 1.104 57.433 56.400 -0.118 0.000 0.809 52 E CB -0.074 29.596 29.700 -0.051 0.000 0.756 52 E HN 0.420 nan 8.360 nan 0.000 0.459 53 I N -0.188 120.174 120.570 -0.347 0.000 2.163 53 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 53 I C 1.920 177.858 176.117 -0.297 0.000 1.081 53 I CA 0.491 61.590 61.300 -0.337 0.000 1.353 53 I CB -0.318 37.401 38.000 -0.469 0.000 1.054 53 I HN 0.145 nan 8.210 nan 0.000 0.407 54 L N 0.930 121.901 121.223 -0.421 0.000 2.064 54 L HA -0.296 4.044 4.340 -0.001 0.000 0.216 54 L C 2.101 178.927 176.870 -0.074 0.000 1.077 54 L CA 1.977 56.670 54.840 -0.245 0.000 0.766 54 L CB -1.380 40.530 42.059 -0.249 0.000 0.890 54 L HN 0.275 nan 8.230 nan 0.000 0.435 55 N N -0.830 117.822 118.700 -0.079 0.000 2.120 55 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 55 N C 1.882 177.378 175.510 -0.024 0.000 1.024 55 N CA 1.265 54.296 53.050 -0.031 0.000 0.852 55 N CB -0.156 38.316 38.487 -0.025 0.000 1.003 55 N HN 0.302 nan 8.380 nan 0.000 0.424 56 I N 0.725 121.272 120.570 -0.037 0.000 2.315 56 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 56 I C 1.901 178.027 176.117 0.015 0.000 1.117 56 I CA 0.908 62.199 61.300 -0.015 0.000 1.404 56 I CB -0.147 37.836 38.000 -0.028 0.000 1.071 56 I HN 0.186 nan 8.210 nan 0.000 0.419 57 E N 0.479 120.689 120.200 0.017 0.000 2.072 57 E HA -0.272 4.078 4.350 -0.001 0.000 0.191 57 E C 2.007 178.692 176.600 0.142 0.000 0.985 57 E CA 1.167 57.619 56.400 0.086 0.000 0.801 57 E CB -0.371 29.387 29.700 0.097 0.000 0.750 57 E HN 0.464 nan 8.360 nan 0.000 0.452 58 Q N 1.427 121.299 119.800 0.120 0.000 2.077 58 Q HA -0.148 4.192 4.340 -0.001 0.000 0.206 58 Q C 2.096 178.110 176.000 0.023 0.000 0.989 58 Q CA 2.485 58.305 55.803 0.029 0.000 0.853 58 Q CB -0.582 28.062 28.738 -0.156 0.000 0.907 58 Q HN 0.033 nan 8.270 nan 0.000 0.418 59 S N 0.154 115.862 115.700 0.013 0.000 2.382 59 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 59 S C 1.696 176.332 174.600 0.061 0.000 1.027 59 S CA 1.403 59.611 58.200 0.014 0.000 0.991 59 S CB -0.193 63.009 63.200 0.003 0.000 0.823 59 S HN 0.449 nan 8.310 nan 0.000 0.469 60 K N 0.136 120.599 120.400 0.107 0.000 2.097 60 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 60 K C 1.911 178.649 176.600 0.230 0.000 1.050 60 K CA 0.926 57.295 56.287 0.137 0.000 0.938 60 K CB -0.176 32.408 32.500 0.140 0.000 0.718 60 K HN 0.550 nan 8.250 nan 0.000 0.442 61 W N 2.123 123.435 121.300 0.020 0.000 2.355 61 W HA -0.249 4.411 4.660 -0.000 0.000 0.309 61 W C 1.907 178.483 176.519 0.096 0.000 1.206 61 W CA 1.104 58.474 57.345 0.043 0.000 1.284 61 W CB 0.093 29.588 29.460 0.058 0.000 1.145 61 W HN 0.184 nan 8.180 nan 0.000 0.502 62 Q N 0.155 119.955 119.800 0.000 0.000 2.124 62 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 62 Q C 2.126 178.082 176.000 -0.074 0.000 0.977 62 Q CA 1.653 57.393 55.803 -0.106 0.000 0.850 62 Q CB -0.033 28.662 28.738 -0.072 0.000 0.901 62 Q HN 0.140 nan 8.270 nan 0.000 0.429 63 E N 0.070 120.254 120.200 -0.027 0.000 2.076 63 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 63 E C 1.838 178.417 176.600 -0.035 0.000 0.979 63 E CA 0.798 57.179 56.400 -0.031 0.000 0.807 63 E CB -0.041 29.659 29.700 -0.000 0.000 0.761 63 E HN 0.433 nan 8.360 nan 0.000 0.454 64 Q N -0.308 119.498 119.800 0.010 0.000 2.084 64 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 64 Q C 1.975 177.952 176.000 -0.037 0.000 0.978 64 Q CA 1.155 56.980 55.803 0.035 0.000 0.844 64 Q CB -0.252 28.596 28.738 0.183 0.000 0.898 64 Q HN 0.456 nan 8.270 nan 0.000 0.426 65 W N 1.387 122.399 121.300 -0.481 0.000 2.363 65 W HA -0.210 4.450 4.660 -0.000 0.000 0.296 65 W C 1.833 178.190 176.519 -0.269 0.000 1.212 65 W CA 0.963 58.006 57.345 -0.502 0.000 1.260 65 W CB 0.094 29.137 29.460 -0.695 0.000 1.131 65 W HN 0.063 nan 8.180 nan 0.000 0.530 66 K N 1.058 121.263 120.400 -0.325 0.000 2.097 66 K HA -0.250 4.070 4.320 -0.001 0.000 0.205 66 K C 2.185 178.589 176.600 -0.328 0.000 1.050 66 K CA 1.778 57.826 56.287 -0.398 0.000 0.938 66 K CB -0.279 32.089 32.500 -0.220 0.000 0.718 66 K HN 0.047 nan 8.250 nan 0.000 0.442 67 K N -0.030 120.248 120.400 -0.204 0.000 2.361 67 K HA -0.090 4.230 4.320 -0.001 0.000 0.196 67 K C 1.623 178.141 176.600 -0.136 0.000 1.039 67 K CA 0.849 57.051 56.287 -0.141 0.000 1.001 67 K CB 0.302 32.761 32.500 -0.068 0.000 0.795 67 K HN -0.027 nan 8.250 nan 0.000 0.495 68 E N 1.407 121.515 120.200 -0.154 0.000 2.102 68 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 68 E C 1.828 178.311 176.600 -0.194 0.000 0.971 68 E CA 1.197 57.555 56.400 -0.070 0.000 0.821 68 E CB -0.028 29.748 29.700 0.127 0.000 0.777 68 E HN 0.454 nan 8.360 nan 0.000 0.460 69 Q N 0.519 119.954 119.800 -0.607 0.000 2.449 69 Q HA -0.143 4.197 4.340 -0.001 0.000 0.214 69 Q C 1.578 177.373 176.000 -0.342 0.000 0.986 69 Q CA 1.245 56.610 55.803 -0.731 0.000 0.893 69 Q CB -0.500 27.363 28.738 -1.458 0.000 0.940 69 Q HN 0.369 nan 8.270 nan 0.000 0.477 70 I N 0.666 121.078 120.570 -0.263 0.000 3.241 70 I HA -0.144 4.026 4.170 -0.001 0.000 0.280 70 I C 1.409 177.473 176.117 -0.089 0.000 1.320 70 I CA 0.921 62.126 61.300 -0.159 0.000 1.413 70 I CB -0.071 37.851 38.000 -0.131 0.000 1.060 70 I HN 0.222 nan 8.210 nan 0.000 0.500 71 K N 0.767 121.127 120.400 -0.067 0.000 2.358 71 K HA 0.295 4.614 4.320 -0.001 0.000 0.197 71 K C 0.450 177.057 176.600 0.011 0.000 1.025 71 K CA -0.072 56.208 56.287 -0.012 0.000 1.104 71 K CB 0.741 33.255 32.500 0.022 0.000 0.855 71 K HN 0.134 nan 8.250 nan 0.000 0.531 72 A N 1.664 124.483 122.820 -0.002 0.000 2.323 72 A HA 0.207 4.527 4.320 -0.001 0.000 0.305 72 A C 0.661 178.251 177.584 0.010 0.000 1.275 72 A CA -0.600 51.463 52.037 0.043 0.000 0.804 72 A CB 0.913 19.982 19.000 0.115 0.000 1.152 72 A HN 0.070 nan 8.150 nan 0.000 0.487 73 K N 1.835 122.243 120.400 0.014 0.000 2.001 73 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 73 K C 1.008 177.608 176.600 -0.000 0.000 1.048 73 K CA 1.962 58.246 56.287 -0.005 0.000 0.932 73 K CB -0.116 32.381 32.500 -0.004 0.000 0.715 73 K HN 0.754 nan 8.250 nan 0.000 0.437 74 T N -1.217 113.353 114.554 0.028 0.000 2.907 74 T HA 0.206 4.555 4.350 -0.001 0.000 0.284 74 T C 0.652 175.399 174.700 0.079 0.000 1.004 74 T CA -0.920 61.192 62.100 0.020 0.000 1.063 74 T CB 1.342 70.221 68.868 0.018 0.000 0.992 74 T HN 0.110 nan 8.240 nan 0.000 0.483 75 N N 0.793 119.515 118.700 0.036 0.000 2.519 75 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 75 N C 1.752 177.501 175.510 0.398 0.000 1.062 75 N CA 0.553 53.704 53.050 0.169 0.000 0.910 75 N CB -0.184 38.349 38.487 0.077 0.000 0.958 75 N HN 0.658 nan 8.380 nan 0.000 0.445 76 R N 1.343 122.027 120.500 0.307 0.000 2.115 76 R HA -0.028 4.311 4.340 -0.001 0.000 0.226 76 R C 1.494 178.137 176.300 0.572 0.000 1.100 76 R CA 1.081 57.483 56.100 0.503 0.000 0.980 76 R CB 0.240 30.749 30.300 0.349 0.000 0.875 76 R HN 0.265 nan 8.270 nan 0.000 0.445 77 E N -0.252 120.194 120.200 0.410 0.000 2.190 77 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 77 E C 1.669 178.517 176.600 0.413 0.000 0.978 77 E CA 0.560 57.193 56.400 0.389 0.000 0.839 77 E CB 0.202 30.025 29.700 0.205 0.000 0.787 77 E HN 0.206 nan 8.360 nan 0.000 0.473 78 K N 0.485 121.111 120.400 0.377 0.000 2.097 78 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 78 K C 1.965 178.849 176.600 0.472 0.000 1.049 78 K CA 0.957 57.503 56.287 0.433 0.000 0.933 78 K CB -0.196 32.511 32.500 0.345 0.000 0.717 78 K HN 0.088 nan 8.250 nan 0.000 0.442 79 F N 1.008 121.150 119.950 0.321 0.000 2.075 79 F HA -0.231 4.296 4.527 -0.001 0.000 0.297 79 F C 2.032 177.998 175.800 0.277 0.000 1.113 79 F CA 1.369 59.515 58.000 0.244 0.000 1.218 79 F CB -0.553 38.554 39.000 0.178 0.000 0.984 79 F HN -0.061 nan 8.300 nan 0.000 0.472 80 Y N -0.243 120.201 120.300 0.239 0.000 2.128 80 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 80 Y C 2.365 178.305 175.900 0.068 0.000 1.154 80 Y CA 1.925 60.100 58.100 0.126 0.000 1.149 80 Y CB -0.963 37.617 38.460 0.199 0.000 0.976 80 Y HN 0.168 nan 8.280 nan 0.000 0.505 81 L N -1.210 120.214 121.223 0.335 0.000 2.046 81 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 81 L C 2.150 179.116 176.870 0.160 0.000 1.077 81 L CA 1.767 56.772 54.840 0.275 0.000 0.747 81 L CB -1.025 41.263 42.059 0.381 0.000 0.896 81 L HN 0.299 nan 8.230 nan 0.000 0.432 82 Y N 0.348 120.570 120.300 -0.130 0.000 2.200 82 Y HA -0.219 4.331 4.550 -0.001 0.000 0.290 82 Y C 2.333 178.051 175.900 -0.303 0.000 1.137 82 Y CA 2.082 59.849 58.100 -0.555 0.000 1.163 82 Y CB -0.446 37.472 38.460 -0.904 0.000 0.988 82 Y HN 0.400 nan 8.280 nan 0.000 0.518 83 N N -0.190 118.399 118.700 -0.185 0.000 2.058 83 N HA -0.204 4.536 4.740 -0.001 0.000 0.191 83 N C 1.671 177.090 175.510 -0.152 0.000 1.037 83 N CA 1.537 54.467 53.050 -0.199 0.000 0.848 83 N CB -0.194 38.159 38.487 -0.223 0.000 1.021 83 N HN 0.474 nan 8.380 nan 0.000 0.422 84 E N 0.771 120.940 120.200 -0.051 0.000 2.058 84 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 84 E C 1.989 178.558 176.600 -0.051 0.000 0.997 84 E CA 0.813 57.206 56.400 -0.011 0.000 0.801 84 E CB -0.157 29.582 29.700 0.065 0.000 0.746 84 E HN 0.193 nan 8.360 nan 0.000 0.450 85 L N 1.159 122.351 121.223 -0.051 0.000 2.043 85 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 85 L C 2.292 179.065 176.870 -0.163 0.000 1.075 85 L CA 1.713 56.537 54.840 -0.026 0.000 0.752 85 L CB -0.431 41.659 42.059 0.053 0.000 0.891 85 L HN -0.008 nan 8.230 nan 0.000 0.432 86 S N -1.093 114.424 115.700 -0.305 0.000 2.447 86 S HA -0.140 4.329 4.470 -0.001 0.000 0.233 86 S C 1.816 176.222 174.600 -0.323 0.000 1.006 86 S CA 1.255 59.209 58.200 -0.410 0.000 0.957 86 S CB -0.283 62.666 63.200 -0.418 0.000 0.773 86 S HN 0.454 nan 8.310 nan 0.000 0.507 87 L N 1.416 122.513 121.223 -0.210 0.000 2.130 87 L HA -0.064 4.275 4.340 -0.001 0.000 0.200 87 L C 2.749 179.563 176.870 -0.093 0.000 1.075 87 L CA 1.565 56.324 54.840 -0.135 0.000 0.768 87 L CB -0.903 41.105 42.059 -0.085 0.000 0.933 87 L HN 0.436 nan 8.230 nan 0.000 0.451 88 T N -2.844 111.665 114.554 -0.075 0.000 2.622 88 T HA -0.257 4.093 4.350 -0.001 0.000 0.266 88 T C 1.921 176.534 174.700 -0.144 0.000 1.047 88 T CA 2.163 64.254 62.100 -0.014 0.000 1.159 88 T CB -1.532 67.372 68.868 0.059 0.000 0.863 88 T HN 0.567 nan 8.240 nan 0.000 0.422 89 T N 1.866 116.237 114.554 -0.306 0.000 2.684 89 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 89 T C 1.937 176.152 174.700 -0.809 0.000 1.036 89 T CA 1.969 63.636 62.100 -0.722 0.000 1.148 89 T CB -0.797 67.734 68.868 -0.561 0.000 0.863 89 T HN 0.717 nan 8.240 nan 0.000 0.436 90 E N 0.317 120.188 120.200 -0.549 0.000 2.204 90 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 90 E C 1.944 178.417 176.600 -0.211 0.000 0.990 90 E CA 1.001 57.146 56.400 -0.425 0.000 0.821 90 E CB -1.174 28.289 29.700 -0.395 0.000 0.750 90 E HN 0.687 nan 8.360 nan 0.000 0.477 91 Y N 0.911 121.064 120.300 -0.244 0.000 2.151 91 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 91 Y C 1.237 177.179 175.900 0.070 0.000 1.166 91 Y CA 2.171 60.269 58.100 -0.003 0.000 1.163 91 Y CB -0.139 38.361 38.460 0.067 0.000 0.974 91 Y HN 0.340 nan 8.280 nan 0.000 0.511 92 Y N -3.351 117.062 120.300 0.188 0.000 2.720 92 Y HA 0.279 4.828 4.550 -0.001 0.000 0.277 92 Y C -0.799 175.174 175.900 0.121 0.000 1.144 92 Y CA -1.621 56.553 58.100 0.123 0.000 1.221 92 Y CB -1.490 37.063 38.460 0.155 0.000 1.163 92 Y HN 0.060 nan 8.280 nan 0.000 0.537 93 Y N 3.862 124.050 120.300 -0.187 0.000 2.486 93 Y HA 0.260 4.809 4.550 -0.001 0.000 0.348 93 Y C -1.499 174.346 175.900 -0.092 0.000 1.000 93 Y CA -2.484 55.511 58.100 -0.175 0.000 1.253 93 Y CB 1.263 39.553 38.460 -0.283 0.000 1.140 93 Y HN 0.093 nan 8.280 nan 0.000 0.526 94 P HA -0.228 nan 4.420 nan 0.000 0.215 94 P C 1.456 178.528 177.300 -0.381 0.000 1.153 94 P CA 1.437 64.387 63.100 -0.250 0.000 0.853 94 P CB 0.264 31.858 31.700 -0.177 0.000 0.788 95 L N -1.382 119.361 121.223 -0.801 0.000 2.201 95 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 95 L C 2.554 179.227 176.870 -0.328 0.000 1.105 95 L CA 0.929 55.422 54.840 -0.580 0.000 0.775 95 L CB -0.618 40.993 42.059 -0.747 0.000 0.913 95 L HN -0.045 nan 8.230 nan 0.000 0.440 96 Q N 0.881 120.496 119.800 -0.309 0.000 2.105 96 Q HA -0.323 4.017 4.340 -0.001 0.000 0.217 96 Q C 1.820 177.761 176.000 -0.098 0.000 1.029 96 Q CA 2.600 58.352 55.803 -0.085 0.000 0.899 96 Q CB -0.345 28.342 28.738 -0.085 0.000 1.000 96 Q HN 0.500 nan 8.270 nan 0.000 0.414 97 N N -0.627 118.015 118.700 -0.097 0.000 2.149 97 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 97 N C 1.556 177.062 175.510 -0.006 0.000 1.019 97 N CA 1.466 54.482 53.050 -0.056 0.000 0.857 97 N CB -0.469 37.992 38.487 -0.043 0.000 0.997 97 N HN 0.427 nan 8.380 nan 0.000 0.426 98 A N 1.572 124.409 122.820 0.029 0.000 1.930 98 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 98 A C 2.350 179.966 177.584 0.053 0.000 1.175 98 A CA 0.634 52.735 52.037 0.107 0.000 0.627 98 A CB -0.507 18.647 19.000 0.257 0.000 0.815 98 A HN 0.153 nan 8.150 nan 0.000 0.443 99 I N 0.285 120.919 120.570 0.106 0.000 2.142 99 I HA -0.250 3.920 4.170 -0.001 0.000 0.240 99 I C 2.200 178.342 176.117 0.042 0.000 1.078 99 I CA 1.025 62.388 61.300 0.105 0.000 1.343 99 I CB -0.433 37.575 38.000 0.014 0.000 1.046 99 I HN 0.235 nan 8.210 nan 0.000 0.405 100 I N 0.930 121.496 120.570 -0.008 0.000 2.145 100 I HA -0.325 3.845 4.170 -0.001 0.000 0.244 100 I C 2.460 178.579 176.117 0.004 0.000 1.075 100 I CA 1.896 63.199 61.300 0.004 0.000 1.332 100 I CB -1.404 36.566 38.000 -0.051 0.000 1.033 100 I HN 0.388 nan 8.210 nan 0.000 0.410 101 E N 0.386 120.586 120.200 0.001 0.000 2.012 101 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 101 E C 2.193 178.785 176.600 -0.014 0.000 1.007 101 E CA 1.536 57.944 56.400 0.015 0.000 0.816 101 E CB -0.371 29.385 29.700 0.094 0.000 0.762 101 E HN 0.385 nan 8.360 nan 0.000 0.451 102 F N 0.686 120.441 119.950 -0.325 0.000 2.043 102 F HA -0.368 4.158 4.527 -0.000 0.000 0.297 102 F C 2.327 178.018 175.800 -0.182 0.000 1.118 102 F CA 1.940 59.594 58.000 -0.576 0.000 1.202 102 F CB -0.430 37.790 39.000 -1.300 0.000 0.965 102 F HN 0.104 nan 8.300 nan 0.000 0.482 103 Y N 1.602 121.769 120.300 -0.221 0.000 2.006 103 Y HA -0.258 4.292 4.550 -0.000 0.000 0.266 103 Y C 2.565 178.183 175.900 -0.471 0.000 1.133 103 Y CA 2.141 60.078 58.100 -0.272 0.000 1.098 103 Y CB -1.394 36.972 38.460 -0.157 0.000 0.969 103 Y HN 0.161 nan 8.280 nan 0.000 0.482 104 T N -0.839 113.435 114.554 -0.466 0.000 3.928 104 T HA 0.052 4.402 4.350 -0.001 0.000 0.247 104 T C 0.772 175.210 174.700 -0.436 0.000 0.955 104 T CA 0.831 62.451 62.100 -0.799 0.000 0.935 104 T CB -0.434 68.146 68.868 -0.480 0.000 1.180 104 T HN 0.638 nan 8.240 nan 0.000 0.660 105 E N -0.525 119.475 120.200 -0.333 0.000 2.560 105 E HA 0.031 4.380 4.350 -0.001 0.000 0.190 105 E C -0.566 175.808 176.600 -0.377 0.000 0.956 105 E CA -0.052 56.211 56.400 -0.229 0.000 1.515 105 E CB 0.501 30.106 29.700 -0.158 0.000 1.930 105 E HN 0.591 nan 8.360 nan 0.000 0.939 106 Y N -0.080 120.060 120.300 -0.267 0.000 2.675 106 Y HA 0.179 4.729 4.550 -0.000 0.000 0.248 106 Y C 1.132 176.971 175.900 -0.103 0.000 1.161 106 Y CA -0.290 57.641 58.100 -0.282 0.000 1.203 106 Y CB 0.269 38.303 38.460 -0.712 0.000 1.262 106 Y HN 0.152 nan 8.280 nan 0.000 0.544 107 Y N -1.795 118.387 120.300 -0.196 0.000 2.490 107 Y HA 0.218 4.768 4.550 -0.001 0.000 0.281 107 Y C 1.305 177.131 175.900 -0.124 0.000 1.174 107 Y CA -0.089 57.912 58.100 -0.165 0.000 1.295 107 Y CB -0.077 38.215 38.460 -0.281 0.000 1.062 107 Y HN -0.114 nan 8.280 nan 0.000 0.522 108 K N 0.830 121.174 120.400 -0.093 0.000 2.243 108 K HA 0.077 4.397 4.320 -0.001 0.000 0.201 108 K C 0.218 176.755 176.600 -0.106 0.000 1.051 108 K CA 0.729 56.873 56.287 -0.239 0.000 0.970 108 K CB 0.036 32.419 32.500 -0.195 0.000 0.755 108 K HN 0.043 nan 8.250 nan 0.000 0.465 109 T N 3.289 117.835 114.554 -0.013 0.000 2.747 109 T HA 0.055 4.405 4.350 -0.001 0.000 0.301 109 T C 0.786 175.516 174.700 0.050 0.000 0.952 109 T CA -0.608 61.520 62.100 0.047 0.000 0.983 109 T CB 0.619 69.586 68.868 0.166 0.000 0.930 109 T HN 0.293 nan 8.240 nan 0.000 0.494 110 N N 2.224 120.937 118.700 0.021 0.000 2.519 110 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 110 N C 1.767 177.303 175.510 0.043 0.000 1.062 110 N CA 0.499 53.563 53.050 0.023 0.000 0.910 110 N CB -0.036 38.455 38.487 0.008 0.000 0.958 110 N HN 0.431 nan 8.380 nan 0.000 0.445 111 S N 1.484 117.217 115.700 0.056 0.000 2.335 111 S HA -0.016 4.454 4.470 -0.001 0.000 0.216 111 S C 1.827 176.465 174.600 0.063 0.000 1.032 111 S CA 0.505 58.740 58.200 0.059 0.000 1.000 111 S CB -0.184 63.057 63.200 0.068 0.000 0.928 111 S HN 0.145 nan 8.310 nan 0.000 0.434 112 I N 2.851 123.464 120.570 0.071 0.000 2.530 112 I HA -0.108 4.062 4.170 -0.001 0.000 0.257 112 I C 2.018 178.186 176.117 0.085 0.000 1.179 112 I CA 1.001 62.336 61.300 0.059 0.000 1.440 112 I CB -0.844 37.154 38.000 -0.003 0.000 1.087 112 I HN 0.411 nan 8.210 nan 0.000 0.440 113 N N 0.020 118.771 118.700 0.084 0.000 2.430 113 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 113 N C 1.840 177.404 175.510 0.090 0.000 1.032 113 N CA 0.347 53.453 53.050 0.094 0.000 0.893 113 N CB 0.061 38.593 38.487 0.075 0.000 0.957 113 N HN 0.418 nan 8.380 nan 0.000 0.442 114 E N 2.017 122.262 120.200 0.075 0.000 1.992 114 E HA -0.188 4.162 4.350 -0.001 0.000 0.202 114 E C 1.429 178.075 176.600 0.077 0.000 1.007 114 E CA 1.410 57.850 56.400 0.067 0.000 0.857 114 E CB -0.006 29.727 29.700 0.055 0.000 0.796 114 E HN 0.239 nan 8.360 nan 0.000 0.486 115 K N -0.040 120.406 120.400 0.077 0.000 2.286 115 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 115 K C 2.155 178.818 176.600 0.105 0.000 1.045 115 K CA 1.113 57.448 56.287 0.080 0.000 0.935 115 K CB -0.126 32.419 32.500 0.075 0.000 0.737 115 K HN 0.237 nan 8.250 nan 0.000 0.460 116 M N 0.537 120.214 119.600 0.130 0.000 2.296 116 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 116 M C 1.361 177.751 176.300 0.151 0.000 1.064 116 M CA 1.350 56.749 55.300 0.165 0.000 1.109 116 M CB -0.619 32.096 32.600 0.193 0.000 1.396 116 M HN 0.139 nan 8.290 nan 0.000 0.430 117 N N 0.545 119.320 118.700 0.126 0.000 2.207 117 N HA -0.085 4.654 4.740 -0.001 0.000 0.182 117 N C 1.469 177.045 175.510 0.111 0.000 1.020 117 N CA 1.007 54.128 53.050 0.118 0.000 0.858 117 N CB 0.047 38.593 38.487 0.097 0.000 0.991 117 N HN 0.032 nan 8.380 nan 0.000 0.427 118 K N 0.596 121.051 120.400 0.092 0.000 2.063 118 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 118 K C 1.702 178.353 176.600 0.085 0.000 1.048 118 K CA 0.573 56.905 56.287 0.075 0.000 0.928 118 K CB -0.762 31.772 32.500 0.056 0.000 0.713 118 K HN 0.092 nan 8.250 nan 0.000 0.442 119 L N 1.320 122.609 121.223 0.110 0.000 1.943 119 L HA -0.223 4.117 4.340 -0.001 0.000 0.215 119 L C 2.270 179.288 176.870 0.247 0.000 1.074 119 L CA 2.055 56.983 54.840 0.146 0.000 0.759 119 L CB -0.956 41.207 42.059 0.172 0.000 0.888 119 L HN 0.279 nan 8.230 nan 0.000 0.433 120 E N 0.036 120.394 120.200 0.264 0.000 2.108 120 E HA -0.306 4.044 4.350 -0.001 0.000 0.203 120 E C 1.902 178.670 176.600 0.280 0.000 1.022 120 E CA 2.393 58.971 56.400 0.296 0.000 0.823 120 E CB -0.586 29.220 29.700 0.176 0.000 0.744 120 E HN 0.689 nan 8.360 nan 0.000 0.456 121 N N -0.368 118.443 118.700 0.185 0.000 2.137 121 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 121 N C 1.626 177.211 175.510 0.125 0.000 1.017 121 N CA 1.266 54.406 53.050 0.150 0.000 0.859 121 N CB -0.124 38.426 38.487 0.106 0.000 1.002 121 N HN 0.154 nan 8.380 nan 0.000 0.428 122 K N -0.048 120.394 120.400 0.071 0.000 2.211 122 K HA -0.115 4.205 4.320 -0.001 0.000 0.203 122 K C 1.103 177.672 176.600 -0.050 0.000 1.050 122 K CA 0.977 57.240 56.287 -0.040 0.000 0.945 122 K CB -0.034 32.377 32.500 -0.148 0.000 0.732 122 K HN 0.353 nan 8.250 nan 0.000 0.451 123 Y N 0.164 120.540 120.300 0.126 0.000 2.519 123 Y HA 0.018 4.568 4.550 -0.000 0.000 0.287 123 Y C 1.813 177.837 175.900 0.207 0.000 1.128 123 Y CA 0.483 58.690 58.100 0.179 0.000 1.282 123 Y CB 0.173 38.724 38.460 0.153 0.000 1.027 123 Y HN -0.013 nan 8.280 nan 0.000 0.551 124 I N -0.919 119.849 120.570 0.330 0.000 2.867 124 I HA -0.146 4.024 4.170 -0.001 0.000 0.265 124 I C 1.350 177.643 176.117 0.295 0.000 1.162 124 I CA 0.516 62.037 61.300 0.368 0.000 1.471 124 I CB -0.215 37.969 38.000 0.306 0.000 1.123 124 I HN 0.068 nan 8.210 nan 0.000 0.440 125 D N 1.961 122.464 120.400 0.172 0.000 2.158 125 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 125 D C 2.283 178.632 176.300 0.081 0.000 0.995 125 D CA 1.575 55.644 54.000 0.115 0.000 0.846 125 D CB -0.124 40.685 40.800 0.016 0.000 0.941 125 D HN 0.320 nan 8.370 nan 0.000 0.456 126 A N -0.045 122.739 122.820 -0.060 0.000 1.927 126 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 126 A C 2.004 179.368 177.584 -0.367 0.000 1.185 126 A CA 1.521 53.346 52.037 -0.353 0.000 0.639 126 A CB -0.993 17.468 19.000 -0.899 0.000 0.820 126 A HN 0.299 nan 8.150 nan 0.000 0.451 127 Y N -1.764 118.492 120.300 -0.074 0.000 2.206 127 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 127 Y C 2.536 178.510 175.900 0.124 0.000 1.123 127 Y CA 1.179 59.246 58.100 -0.055 0.000 1.142 127 Y CB -0.728 37.837 38.460 0.175 0.000 1.006 127 Y HN 0.537 nan 8.280 nan 0.000 0.518 128 H N 0.222 119.501 119.070 0.347 0.000 2.321 128 H HA -0.177 4.379 4.556 -0.001 0.000 0.295 128 H C 2.188 177.667 175.328 0.252 0.000 1.102 128 H CA 2.198 58.448 56.048 0.336 0.000 1.266 128 H CB -0.367 29.527 29.762 0.220 0.000 1.363 128 H HN 0.183 nan 8.280 nan 0.000 0.492 129 V N 1.367 121.501 119.914 0.367 0.000 2.287 129 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 129 V C 3.000 179.209 176.094 0.191 0.000 1.053 129 V CA 1.918 64.360 62.300 0.237 0.000 1.027 129 V CB -0.576 31.311 31.823 0.107 0.000 0.646 129 V HN 0.348 nan 8.190 nan 0.000 0.447 130 I N -0.967 119.664 120.570 0.102 0.000 2.226 130 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 130 I C 2.341 178.652 176.117 0.324 0.000 1.100 130 I CA 1.749 63.116 61.300 0.113 0.000 1.374 130 I CB -0.475 37.510 38.000 -0.025 0.000 1.057 130 I HN 0.222 nan 8.210 nan 0.000 0.413 131 F N 1.119 121.313 119.950 0.408 0.000 2.146 131 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 131 F C 2.565 178.647 175.800 0.470 0.000 1.096 131 F CA 1.304 59.570 58.000 0.442 0.000 1.275 131 F CB -0.790 38.236 39.000 0.043 0.000 1.008 131 F HN -0.054 nan 8.300 nan 0.000 0.480 132 K N 0.465 121.123 120.400 0.430 0.000 2.026 132 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 132 K C 1.803 178.545 176.600 0.237 0.000 1.048 132 K CA 1.621 58.083 56.287 0.292 0.000 0.929 132 K CB -0.074 32.588 32.500 0.270 0.000 0.713 132 K HN 0.070 nan 8.250 nan 0.000 0.439 133 E N -0.294 120.031 120.200 0.208 0.000 2.338 133 E HA -0.091 4.259 4.350 -0.001 0.000 0.197 133 E C 1.839 178.432 176.600 -0.012 0.000 1.007 133 E CA 0.954 57.407 56.400 0.089 0.000 0.849 133 E CB -0.035 29.704 29.700 0.065 0.000 0.774 133 E HN 0.568 nan 8.360 nan 0.000 0.506 134 G N 1.181 110.011 108.800 0.051 0.000 2.396 134 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.214 134 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.214 134 G C 1.500 176.035 174.900 -0.608 0.000 1.166 134 G CA 0.402 45.100 45.100 -0.670 0.000 0.793 134 G HN 0.268 nan 8.290 nan 0.000 0.533 135 N N -0.005 118.666 118.700 -0.050 0.000 2.028 135 N HA -0.087 4.652 4.740 -0.001 0.000 0.194 135 N C 1.768 177.257 175.510 -0.035 0.000 1.050 135 N CA 0.749 53.824 53.050 0.042 0.000 0.848 135 N CB -0.184 38.411 38.487 0.179 0.000 1.038 135 N HN 0.052 nan 8.380 nan 0.000 0.423 136 L N 0.897 122.118 121.223 -0.005 0.000 2.551 136 L HA -0.103 4.237 4.340 -0.001 0.000 0.230 136 L C 0.464 177.298 176.870 -0.060 0.000 1.163 136 L CA 1.492 56.322 54.840 -0.017 0.000 0.826 136 L CB -0.802 41.262 42.059 0.008 0.000 0.943 136 L HN 0.225 nan 8.230 nan 0.000 0.452 137 N N -1.360 117.266 118.700 -0.123 0.000 2.160 137 N HA 0.267 5.006 4.740 -0.001 0.000 0.226 137 N C 0.952 176.349 175.510 -0.188 0.000 1.256 137 N CA 0.539 53.501 53.050 -0.148 0.000 0.890 137 N CB 0.791 39.171 38.487 -0.179 0.000 1.116 137 N HN 0.118 nan 8.380 nan 0.000 0.517 138 G N 1.219 109.908 108.800 -0.185 0.000 2.390 138 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.299 138 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.299 138 G C 0.571 175.340 174.900 -0.218 0.000 1.002 138 G CA 0.577 45.581 45.100 -0.161 0.000 0.979 138 G HN 0.490 nan 8.290 nan 0.000 0.513 139 E N -1.943 117.977 120.200 -0.466 0.000 2.442 139 E HA 0.265 4.615 4.350 -0.001 0.000 0.195 139 E C 0.784 177.280 176.600 -0.173 0.000 1.030 139 E CA 0.776 56.901 56.400 -0.459 0.000 0.869 139 E CB 0.213 29.367 29.700 -0.910 0.000 0.857 139 E HN 0.869 nan 8.360 nan 0.000 0.505 140 W N -1.855 119.459 121.300 0.024 0.000 2.900 140 W HA 0.427 5.087 4.660 -0.000 0.000 0.382 140 W C -1.337 175.179 176.519 -0.005 0.000 1.108 140 W CA -1.062 56.284 57.345 0.002 0.000 1.132 140 W CB 0.341 29.803 29.460 0.004 0.000 1.474 140 W HN -0.337 nan 8.180 nan 0.000 0.566 141 S N 0.975 116.864 115.700 0.316 0.000 2.647 141 S HA 0.828 5.298 4.470 -0.001 0.000 0.300 141 S C -1.370 173.292 174.600 0.104 0.000 1.129 141 S CA -0.519 57.790 58.200 0.182 0.000 1.029 141 S CB 0.080 63.328 63.200 0.082 0.000 1.007 141 S HN 0.492 nan 8.310 nan 0.000 0.484 142 I N 4.577 125.205 120.570 0.096 0.000 2.656 142 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 142 I C 0.511 176.621 176.117 -0.011 0.000 1.144 142 I CA -0.714 60.570 61.300 -0.026 0.000 1.038 142 I CB 2.418 40.336 38.000 -0.136 0.000 1.244 142 I HN 0.854 nan 8.210 nan 0.000 0.420 143 N N 2.181 120.857 118.700 -0.040 0.000 2.294 143 N HA -0.003 4.737 4.740 -0.001 0.000 0.186 143 N C -0.145 175.343 175.510 -0.036 0.000 1.107 143 N CA -0.266 52.771 53.050 -0.021 0.000 0.884 143 N CB 0.413 38.889 38.487 -0.018 0.000 1.030 143 N HN 0.592 nan 8.380 nan 0.000 0.482 144 D N 1.251 121.607 120.400 -0.073 0.000 3.123 144 D HA 0.105 4.744 4.640 -0.001 0.000 0.305 144 D C 1.105 177.329 176.300 -0.126 0.000 1.373 144 D CA -0.566 53.388 54.000 -0.077 0.000 0.889 144 D CB 0.532 41.285 40.800 -0.078 0.000 1.070 144 D HN -0.020 nan 8.370 nan 0.000 0.494 145 V N 1.025 120.852 119.914 -0.145 0.000 2.370 145 V HA -0.343 3.777 4.120 -0.001 0.000 0.252 145 V C 2.233 178.188 176.094 -0.231 0.000 1.068 145 V CA 1.718 63.871 62.300 -0.245 0.000 1.061 145 V CB -0.562 31.070 31.823 -0.317 0.000 0.656 145 V HN 0.469 nan 8.190 nan 0.000 0.455 146 N N 0.061 118.699 118.700 -0.103 0.000 2.223 146 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 146 N C 1.872 177.415 175.510 0.055 0.000 1.016 146 N CA 1.599 54.696 53.050 0.079 0.000 0.863 146 N CB -0.143 38.429 38.487 0.142 0.000 0.983 146 N HN 0.559 nan 8.380 nan 0.000 0.429 147 A N 1.166 123.978 122.820 -0.012 0.000 1.832 147 A HA -0.030 4.290 4.320 -0.001 0.000 0.214 147 A C 2.540 180.101 177.584 -0.038 0.000 1.204 147 A CA 1.019 53.047 52.037 -0.015 0.000 0.606 147 A CB -0.963 18.014 19.000 -0.039 0.000 0.849 147 A HN 0.039 nan 8.150 nan 0.000 0.445 148 V N 0.533 120.361 119.914 -0.143 0.000 2.317 148 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 148 V C 2.827 178.863 176.094 -0.097 0.000 1.065 148 V CA 2.525 64.696 62.300 -0.215 0.000 1.049 148 V CB -1.046 30.419 31.823 -0.596 0.000 0.651 148 V HN 0.574 nan 8.190 nan 0.000 0.450 149 S N -0.621 115.078 115.700 -0.002 0.000 2.365 149 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 149 S C 1.958 176.655 174.600 0.162 0.000 1.039 149 S CA 1.778 60.156 58.200 0.296 0.000 1.033 149 S CB -0.340 63.100 63.200 0.400 0.000 0.887 149 S HN 0.620 nan 8.310 nan 0.000 0.447 150 K N 0.638 121.112 120.400 0.123 0.000 2.097 150 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 150 K C 2.031 178.659 176.600 0.047 0.000 1.049 150 K CA 1.097 57.443 56.287 0.099 0.000 0.933 150 K CB -0.401 32.153 32.500 0.091 0.000 0.717 150 K HN 0.375 nan 8.250 nan 0.000 0.442 151 I N 1.176 121.773 120.570 0.044 0.000 2.072 151 I HA -0.297 3.872 4.170 -0.001 0.000 0.235 151 I C 2.642 178.736 176.117 -0.038 0.000 1.058 151 I CA 1.231 62.568 61.300 0.061 0.000 1.320 151 I CB -0.685 37.410 38.000 0.159 0.000 1.047 151 I HN 0.133 nan 8.210 nan 0.000 0.397 152 A N 1.052 123.779 122.820 -0.155 0.000 1.869 152 A HA -0.327 3.993 4.320 -0.001 0.000 0.218 152 A C 2.542 179.798 177.584 -0.546 0.000 1.203 152 A CA 2.765 54.510 52.037 -0.487 0.000 0.638 152 A CB -1.255 17.510 19.000 -0.393 0.000 0.831 152 A HN 0.521 nan 8.150 nan 0.000 0.450 153 A N -0.462 121.989 122.820 -0.616 0.000 1.917 153 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 153 A C 1.919 179.439 177.584 -0.108 0.000 1.182 153 A CA 2.011 53.865 52.037 -0.305 0.000 0.633 153 A CB -0.631 18.441 19.000 0.120 0.000 0.819 153 A HN 0.608 nan 8.150 nan 0.000 0.448 154 N N -0.531 118.122 118.700 -0.080 0.000 2.446 154 N HA 0.094 4.834 4.740 -0.001 0.000 0.179 154 N C 1.713 177.176 175.510 -0.077 0.000 1.054 154 N CA 1.058 54.086 53.050 -0.037 0.000 0.905 154 N CB -0.176 38.323 38.487 0.020 0.000 0.973 154 N HN 0.491 nan 8.380 nan 0.000 0.448 155 A N 0.420 123.153 122.820 -0.145 0.000 1.903 155 A HA 0.030 4.350 4.320 -0.001 0.000 0.213 155 A C 2.412 179.715 177.584 -0.468 0.000 1.185 155 A CA 0.668 52.580 52.037 -0.207 0.000 0.628 155 A CB -0.525 18.426 19.000 -0.081 0.000 0.830 155 A HN 0.037 nan 8.150 nan 0.000 0.446 156 V N 0.890 120.482 119.914 -0.537 0.000 2.295 156 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 156 V C 2.368 178.273 176.094 -0.315 0.000 1.049 156 V CA 2.271 64.248 62.300 -0.538 0.000 1.024 156 V CB -0.989 30.639 31.823 -0.325 0.000 0.648 156 V HN 0.742 nan 8.190 nan 0.000 0.447 157 N N -0.183 118.391 118.700 -0.210 0.000 2.094 157 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 157 N C 1.900 177.321 175.510 -0.149 0.000 1.023 157 N CA 1.308 54.254 53.050 -0.175 0.000 0.857 157 N CB -0.253 38.159 38.487 -0.124 0.000 1.013 157 N HN 0.515 nan 8.380 nan 0.000 0.426 158 G N 1.412 110.171 108.800 -0.069 0.000 2.433 158 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 158 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 158 G C 1.495 176.431 174.900 0.060 0.000 1.186 158 G CA 0.561 45.728 45.100 0.112 0.000 0.779 158 G HN 0.284 nan 8.290 nan 0.000 0.543 159 I N 0.522 121.036 120.570 -0.093 0.000 2.423 159 I HA -0.171 3.999 4.170 -0.001 0.000 0.254 159 I C 2.629 178.694 176.117 -0.087 0.000 1.151 159 I CA 0.429 61.667 61.300 -0.102 0.000 1.421 159 I CB -0.171 37.681 38.000 -0.247 0.000 1.079 159 I HN 0.056 nan 8.210 nan 0.000 0.431 160 V N 0.148 119.976 119.914 -0.143 0.000 2.273 160 V HA -0.203 3.917 4.120 -0.001 0.000 0.242 160 V C 2.452 178.451 176.094 -0.158 0.000 1.035 160 V CA 2.261 64.477 62.300 -0.139 0.000 1.013 160 V CB -0.710 30.992 31.823 -0.203 0.000 0.652 160 V HN 0.389 nan 8.190 nan 0.000 0.452 161 T N 0.243 114.617 114.554 -0.300 0.000 2.708 161 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 161 T C 1.084 175.472 174.700 -0.520 0.000 1.037 161 T CA 1.544 63.331 62.100 -0.521 0.000 1.146 161 T CB -0.385 67.978 68.868 -0.841 0.000 0.865 161 T HN 0.373 nan 8.240 nan 0.000 0.435 162 F N 2.393 122.324 119.950 -0.032 0.000 2.913 162 F HA 0.238 4.765 4.527 -0.000 0.000 0.293 162 F C 0.594 176.404 175.800 0.018 0.000 1.223 162 F CA -0.289 57.707 58.000 -0.007 0.000 1.393 162 F CB -0.403 38.588 39.000 -0.015 0.000 1.102 162 F HN 0.073 nan 8.300 nan 0.000 0.524 163 T N -4.522 110.111 114.554 0.131 0.000 4.469 163 T HA 0.017 4.366 4.350 -0.001 0.000 0.289 163 T C -0.226 174.564 174.700 0.150 0.000 0.921 163 T CA -0.418 61.758 62.100 0.127 0.000 1.040 163 T CB -0.953 67.971 68.868 0.094 0.000 0.995 163 T HN 0.129 nan 8.240 nan 0.000 0.461 164 H N 2.890 121.974 119.070 0.023 0.000 2.820 164 H HA 0.260 4.816 4.556 -0.001 0.000 0.291 164 H C 1.432 176.790 175.328 0.050 0.000 1.412 164 H CA 0.071 56.135 56.048 0.026 0.000 1.176 164 H CB 0.335 30.068 29.762 -0.047 0.000 1.467 164 H HN 0.571 nan 8.280 nan 0.000 0.517 165 E N -0.920 119.311 120.200 0.052 0.000 2.879 165 E HA 0.003 4.353 4.350 -0.001 0.000 0.206 165 E C 0.185 176.796 176.600 0.019 0.000 0.969 165 E CA -0.008 56.408 56.400 0.026 0.000 1.496 165 E CB 0.107 29.835 29.700 0.047 0.000 1.454 165 E HN 0.449 nan 8.360 nan 0.000 0.750 166 Q N 2.335 122.153 119.800 0.029 0.000 2.651 166 Q HA 0.117 4.457 4.340 -0.001 0.000 0.224 166 Q C 0.479 176.480 176.000 0.002 0.000 1.094 166 Q CA 0.099 55.913 55.803 0.018 0.000 1.018 166 Q CB 0.150 28.903 28.738 0.024 0.000 1.292 166 Q HN 0.323 nan 8.270 nan 0.000 0.588 167 N N 1.050 119.744 118.700 -0.011 0.000 2.458 167 N HA -0.037 4.703 4.740 -0.001 0.000 0.270 167 N C 0.478 175.943 175.510 -0.074 0.000 1.102 167 N CA -0.135 52.893 53.050 -0.037 0.000 0.967 167 N CB 0.930 39.401 38.487 -0.028 0.000 1.078 167 N HN 0.720 nan 8.380 nan 0.000 0.471 168 I N 2.531 123.006 120.570 -0.160 0.000 2.356 168 I HA -0.385 3.785 4.170 -0.001 0.000 0.259 168 I C 1.495 177.533 176.117 -0.131 0.000 1.096 168 I CA 1.594 62.748 61.300 -0.243 0.000 1.389 168 I CB -0.546 37.188 38.000 -0.443 0.000 1.070 168 I HN 0.702 nan 8.210 nan 0.000 0.445 169 N N -0.036 118.615 118.700 -0.083 0.000 2.250 169 N HA -0.171 4.569 4.740 -0.001 0.000 0.181 169 N C 1.808 177.307 175.510 -0.019 0.000 1.017 169 N CA 1.234 54.257 53.050 -0.045 0.000 0.866 169 N CB -0.116 38.352 38.487 -0.033 0.000 0.985 169 N HN 0.513 nan 8.380 nan 0.000 0.429 170 E N 0.700 120.892 120.200 -0.013 0.000 2.107 170 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 170 E C 1.797 178.406 176.600 0.014 0.000 0.982 170 E CA 1.061 57.466 56.400 0.008 0.000 0.809 170 E CB 0.015 29.721 29.700 0.011 0.000 0.756 170 E HN 0.243 nan 8.360 nan 0.000 0.459 171 R N 0.223 120.722 120.500 -0.001 0.000 2.096 171 R HA -0.140 4.199 4.340 -0.001 0.000 0.240 171 R C 2.495 178.804 176.300 0.015 0.000 1.139 171 R CA 1.874 57.977 56.100 0.006 0.000 0.952 171 R CB -0.626 29.667 30.300 -0.011 0.000 0.854 171 R HN 0.318 nan 8.270 nan 0.000 0.436 172 I N 0.822 121.395 120.570 0.006 0.000 2.286 172 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 172 I C 2.648 178.804 176.117 0.065 0.000 1.115 172 I CA 0.951 62.268 61.300 0.028 0.000 1.392 172 I CB -0.293 37.717 38.000 0.017 0.000 1.065 172 I HN 0.074 nan 8.210 nan 0.000 0.418 173 K N 1.662 122.096 120.400 0.057 0.000 2.026 173 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 173 K C 2.052 178.713 176.600 0.103 0.000 1.048 173 K CA 1.659 57.993 56.287 0.078 0.000 0.929 173 K CB -0.611 31.923 32.500 0.058 0.000 0.713 173 K HN 0.283 nan 8.250 nan 0.000 0.439 174 L N 0.154 121.428 121.223 0.085 0.000 2.042 174 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 174 L C 2.682 179.634 176.870 0.137 0.000 1.076 174 L CA 1.459 56.360 54.840 0.102 0.000 0.749 174 L CB -0.422 41.682 42.059 0.074 0.000 0.893 174 L HN 0.232 nan 8.230 nan 0.000 0.432 175 M N 0.128 119.792 119.600 0.107 0.000 2.132 175 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 175 M C 1.871 178.307 176.300 0.226 0.000 1.065 175 M CA 1.714 57.088 55.300 0.123 0.000 1.122 175 M CB -0.450 32.173 32.600 0.039 0.000 1.365 175 M HN 0.129 nan 8.290 nan 0.000 0.411 176 N N -0.133 118.704 118.700 0.229 0.000 2.381 176 N HA -0.146 4.594 4.740 -0.001 0.000 0.182 176 N C 1.561 177.278 175.510 0.345 0.000 1.025 176 N CA 0.875 54.138 53.050 0.355 0.000 0.888 176 N CB -0.168 38.515 38.487 0.327 0.000 0.965 176 N HN 0.293 nan 8.380 nan 0.000 0.438 177 K N 0.923 121.475 120.400 0.254 0.000 2.116 177 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 177 K C 1.755 178.484 176.600 0.216 0.000 1.052 177 K CA 0.537 56.952 56.287 0.213 0.000 0.952 177 K CB -0.536 32.065 32.500 0.169 0.000 0.729 177 K HN 0.052 nan 8.250 nan 0.000 0.446 178 F N 0.855 120.870 119.950 0.109 0.000 2.031 178 F HA -0.185 4.342 4.527 -0.001 0.000 0.295 178 F C 1.996 177.889 175.800 0.154 0.000 1.133 178 F CA 2.092 60.162 58.000 0.116 0.000 1.188 178 F CB -0.909 38.131 39.000 0.066 0.000 0.974 178 F HN -0.001 nan 8.300 nan 0.000 0.473 179 S N 0.220 116.024 115.700 0.175 0.000 2.399 179 S HA -0.393 4.076 4.470 -0.001 0.000 0.235 179 S C 1.996 176.490 174.600 -0.177 0.000 1.063 179 S CA 1.866 60.068 58.200 0.002 0.000 1.070 179 S CB -0.711 62.270 63.200 -0.365 0.000 0.904 179 S HN 0.624 nan 8.310 nan 0.000 0.456 180 Q N 0.296 120.044 119.800 -0.086 0.000 1.967 180 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 180 Q C 2.212 178.210 176.000 -0.005 0.000 0.985 180 Q CA 1.546 57.380 55.803 0.050 0.000 0.839 180 Q CB -0.237 28.634 28.738 0.222 0.000 0.906 180 Q HN 0.541 nan 8.270 nan 0.000 0.423 181 I N 0.159 120.714 120.570 -0.025 0.000 2.091 181 I HA -0.316 3.853 4.170 -0.001 0.000 0.239 181 I C 2.268 178.293 176.117 -0.154 0.000 1.061 181 I CA 1.427 62.690 61.300 -0.063 0.000 1.317 181 I CB -0.521 37.458 38.000 -0.035 0.000 1.031 181 I HN 0.261 nan 8.210 nan 0.000 0.401 182 F N 1.156 120.841 119.950 -0.442 0.000 2.043 182 F HA -0.325 4.202 4.527 -0.001 0.000 0.297 182 F C 2.317 177.872 175.800 -0.407 0.000 1.118 182 F CA 1.833 59.527 58.000 -0.509 0.000 1.202 182 F CB -0.350 38.133 39.000 -0.860 0.000 0.965 182 F HN -0.077 nan 8.300 nan 0.000 0.482 183 L N 0.797 121.905 121.223 -0.191 0.000 2.187 183 L HA -0.279 4.061 4.340 -0.001 0.000 0.213 183 L C 2.126 178.899 176.870 -0.162 0.000 1.100 183 L CA 1.765 56.456 54.840 -0.248 0.000 0.765 183 L CB -1.269 40.708 42.059 -0.138 0.000 0.904 183 L HN 0.349 nan 8.230 nan 0.000 0.437 184 N N -0.657 117.966 118.700 -0.127 0.000 2.446 184 N HA -0.072 4.668 4.740 -0.001 0.000 0.179 184 N C 1.424 176.849 175.510 -0.142 0.000 1.054 184 N CA 0.820 53.822 53.050 -0.079 0.000 0.905 184 N CB 0.143 38.611 38.487 -0.032 0.000 0.973 184 N HN 0.383 nan 8.380 nan 0.000 0.448 185 G N 0.496 109.140 108.800 -0.260 0.000 3.379 185 G HA2 0.198 4.158 3.960 -0.001 0.000 0.253 185 G HA3 0.198 4.158 3.960 -0.001 0.000 0.253 185 G C 1.035 175.741 174.900 -0.323 0.000 1.262 185 G CA -0.210 44.717 45.100 -0.288 0.000 0.959 185 G HN 0.241 nan 8.290 nan 0.000 0.524 186 L N -0.089 120.974 121.223 -0.265 0.000 2.766 186 L HA 0.240 4.580 4.340 -0.001 0.000 0.242 186 L C 0.706 177.520 176.870 -0.093 0.000 1.136 186 L CA -0.014 54.681 54.840 -0.241 0.000 0.933 186 L CB 0.328 42.194 42.059 -0.322 0.000 1.241 186 L HN 0.065 nan 8.230 nan 0.000 0.522 187 S N 0.000 115.666 115.700 -0.056 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 187 S CB 0.000 63.210 63.200 0.017 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517