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 3br1_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTQY 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 0.000 175.483 175.510 -0.045 0.000 1.280 2 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 3 L N -0.087 121.117 121.223 -0.033 0.000 2.103 3 L HA -0.220 4.121 4.340 0.000 0.000 0.215 3 L C 3.123 179.953 176.870 -0.067 0.000 1.080 3 L CA 3.245 58.073 54.840 -0.020 0.000 0.764 3 L CB -2.219 39.860 42.059 0.034 0.000 0.890 3 L HN 0.764 nan 8.230 nan 0.000 0.435 4 K N -0.745 119.512 120.400 -0.238 0.000 2.034 4 K HA -0.327 3.993 4.320 0.000 0.000 0.214 4 K C 2.023 178.608 176.600 -0.024 0.000 1.051 4 K CA 2.064 58.157 56.287 -0.323 0.000 0.931 4 K CB -1.342 30.834 32.500 -0.539 0.000 0.715 4 K HN 0.757 nan 8.250 nan 0.000 0.446 5 D N -0.465 119.917 120.400 -0.031 0.000 2.317 5 D HA 0.028 4.668 4.640 0.000 0.000 0.211 5 D C 1.764 178.071 176.300 0.013 0.000 0.966 5 D CA 0.718 54.725 54.000 0.012 0.000 0.876 5 D CB 0.180 40.980 40.800 0.001 0.000 0.927 5 D HN 0.583 nan 8.370 nan 0.000 0.519 6 K N 0.126 120.528 120.400 0.004 0.000 2.217 6 K HA -0.020 4.301 4.320 0.000 0.000 0.202 6 K C 1.665 178.267 176.600 0.003 0.000 1.051 6 K CA 0.404 56.691 56.287 0.001 0.000 0.952 6 K CB 0.370 32.869 32.500 -0.002 0.000 0.736 6 K HN 0.079 nan 8.250 nan 0.000 0.453 7 I N 1.328 121.920 120.570 0.037 0.000 2.193 7 I HA -0.209 3.961 4.170 0.000 0.000 0.240 7 I C 2.162 178.263 176.117 -0.027 0.000 1.084 7 I CA 1.418 62.741 61.300 0.038 0.000 1.365 7 I CB -1.207 36.910 38.000 0.194 0.000 1.064 7 I HN 0.124 nan 8.210 nan 0.000 0.410 8 L N 0.592 121.809 121.223 -0.009 0.000 2.127 8 L HA -0.146 4.194 4.340 0.000 0.000 0.211 8 L C 2.583 179.432 176.870 -0.036 0.000 1.089 8 L CA 1.379 56.182 54.840 -0.061 0.000 0.757 8 L CB -1.095 40.948 42.059 -0.025 0.000 0.899 8 L HN 0.333 nan 8.230 nan 0.000 0.434 9 G N -0.426 108.362 108.800 -0.020 0.000 2.424 9 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 9 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 9 G C 1.569 176.443 174.900 -0.044 0.000 1.202 9 G CA 0.740 45.829 45.100 -0.019 0.000 0.793 9 G HN 0.142 nan 8.290 nan 0.000 0.534 10 V N 1.758 121.636 119.914 -0.061 0.000 2.358 10 V HA -0.104 4.016 4.120 0.000 0.000 0.246 10 V C 3.339 179.333 176.094 -0.166 0.000 1.047 10 V CA 1.929 64.171 62.300 -0.095 0.000 1.035 10 V CB -0.894 30.875 31.823 -0.091 0.000 0.658 10 V HN 0.490 nan 8.190 nan 0.000 0.452 11 A N 0.247 122.951 122.820 -0.194 0.000 1.859 11 A HA -0.359 3.961 4.320 0.000 0.000 0.217 11 A C 2.308 179.713 177.584 -0.297 0.000 1.198 11 A CA 2.677 54.495 52.037 -0.365 0.000 0.629 11 A CB -0.687 18.197 19.000 -0.194 0.000 0.830 11 A HN 0.544 nan 8.150 nan 0.000 0.446 12 K N -0.817 119.575 120.400 -0.014 0.000 2.015 12 K HA -0.256 4.065 4.320 0.000 0.000 0.216 12 K C 1.949 178.576 176.600 0.045 0.000 1.052 12 K CA 1.992 58.339 56.287 0.099 0.000 0.937 12 K CB -0.200 32.319 32.500 0.032 0.000 0.719 12 K HN 0.446 nan 8.250 nan 0.000 0.446 13 E N 0.706 120.885 120.200 -0.035 0.000 2.077 13 E HA -0.174 4.177 4.350 0.000 0.000 0.193 13 E C 2.188 178.753 176.600 -0.058 0.000 0.989 13 E CA 1.066 57.443 56.400 -0.039 0.000 0.800 13 E CB -0.234 29.436 29.700 -0.050 0.000 0.746 13 E HN 0.411 nan 8.360 nan 0.000 0.452 14 L N -0.332 120.802 121.223 -0.148 0.000 2.093 14 L HA -0.114 4.226 4.340 0.000 0.000 0.208 14 L C 2.446 179.240 176.870 -0.127 0.000 1.085 14 L CA 0.940 55.666 54.840 -0.191 0.000 0.755 14 L CB -0.418 41.449 42.059 -0.321 0.000 0.904 14 L HN 0.064 nan 8.230 nan 0.000 0.435 15 F N -0.152 119.799 119.950 0.002 0.000 2.171 15 F HA -0.222 4.306 4.527 0.000 0.000 0.300 15 F C 2.315 178.137 175.800 0.037 0.000 1.090 15 F CA 0.891 58.925 58.000 0.056 0.000 1.293 15 F CB -0.200 38.913 39.000 0.188 0.000 1.013 15 F HN -0.021 nan 8.300 nan 0.000 0.486 16 I N 0.529 121.204 120.570 0.174 0.000 2.286 16 I HA -0.239 3.931 4.170 0.000 0.000 0.245 16 I C 2.753 178.895 176.117 0.042 0.000 1.104 16 I CA 1.466 62.813 61.300 0.078 0.000 1.397 16 I CB -0.779 37.236 38.000 0.026 0.000 1.072 16 I HN 0.067 nan 8.210 nan 0.000 0.417 17 K N 0.773 121.186 120.400 0.022 0.000 2.025 17 K HA -0.087 4.234 4.320 0.000 0.000 0.207 17 K C 1.661 178.270 176.600 0.015 0.000 1.049 17 K CA 1.883 58.172 56.287 0.003 0.000 0.933 17 K CB -0.848 31.640 32.500 -0.020 0.000 0.714 17 K HN 0.366 nan 8.250 nan 0.000 0.438 18 N N -0.828 117.887 118.700 0.026 0.000 2.254 18 N HA 0.226 4.966 4.740 0.000 0.000 0.190 18 N C 0.898 176.449 175.510 0.068 0.000 1.107 18 N CA 0.716 53.782 53.050 0.027 0.000 0.869 18 N CB 0.872 39.354 38.487 -0.008 0.000 0.983 18 N HN 0.719 nan 8.380 nan 0.000 0.487 19 G N 0.950 109.820 108.800 0.117 0.000 2.828 19 G HA2 -0.347 3.613 3.960 0.000 0.000 0.463 19 G HA3 -0.347 3.613 3.960 0.000 0.000 0.463 19 G C 0.288 175.322 174.900 0.223 0.000 1.394 19 G CA 0.095 45.285 45.100 0.149 0.000 0.862 19 G HN 0.225 nan 8.290 nan 0.000 0.540 20 Y N 1.204 121.527 120.300 0.038 0.000 2.184 20 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 20 Y C 2.794 178.746 175.900 0.085 0.000 1.129 20 Y CA 2.499 60.570 58.100 -0.048 0.000 1.144 20 Y CB -0.132 38.092 38.460 -0.393 0.000 0.995 20 Y HN 0.528 nan 8.280 nan 0.000 0.513 21 N N 0.480 119.253 118.700 0.122 0.000 2.080 21 N HA -0.130 4.610 4.740 0.000 0.000 0.189 21 N C 1.932 177.433 175.510 -0.014 0.000 1.036 21 N CA 1.556 54.645 53.050 0.066 0.000 0.846 21 N CB -0.844 37.724 38.487 0.135 0.000 1.015 21 N HN 0.453 nan 8.380 nan 0.000 0.423 22 A N 0.471 123.298 122.820 0.012 0.000 2.121 22 A HA -0.004 4.316 4.320 0.000 0.000 0.218 22 A C 0.859 178.416 177.584 -0.044 0.000 1.154 22 A CA 0.677 52.709 52.037 -0.007 0.000 0.679 22 A CB -0.583 18.421 19.000 0.007 0.000 0.795 22 A HN 0.173 nan 8.150 nan 0.000 0.458 23 T N 2.398 116.914 114.554 -0.063 0.000 2.750 23 T HA 0.340 4.690 4.350 0.000 0.000 0.286 23 T C 0.505 175.109 174.700 -0.161 0.000 0.911 23 T CA 0.629 62.639 62.100 -0.150 0.000 1.130 23 T CB -0.058 68.677 68.868 -0.222 0.000 0.873 23 T HN 0.547 nan 8.240 nan 0.000 0.536 24 T N 0.422 114.897 114.554 -0.131 0.000 2.928 24 T HA 0.257 4.607 4.350 0.000 0.000 0.284 24 T C 1.551 176.192 174.700 -0.098 0.000 1.008 24 T CA -0.701 61.348 62.100 -0.085 0.000 1.057 24 T CB 1.573 70.415 68.868 -0.043 0.000 1.018 24 T HN 0.323 nan 8.240 nan 0.000 0.493 25 T N 1.400 115.927 114.554 -0.045 0.000 2.995 25 T HA 0.110 4.460 4.350 0.000 0.000 0.269 25 T C 1.945 176.616 174.700 -0.048 0.000 1.091 25 T CA 1.691 63.756 62.100 -0.059 0.000 1.128 25 T CB -1.033 67.832 68.868 -0.004 0.000 0.891 25 T HN 0.834 nan 8.240 nan 0.000 0.492 26 G N 0.390 109.183 108.800 -0.012 0.000 2.404 26 G HA2 -0.109 3.851 3.960 0.000 0.000 0.213 26 G HA3 -0.109 3.851 3.960 0.000 0.000 0.213 26 G C 1.342 176.221 174.900 -0.035 0.000 1.189 26 G CA 0.799 45.896 45.100 -0.005 0.000 0.796 26 G HN 0.585 nan 8.290 nan 0.000 0.532 27 E N 0.135 120.304 120.200 -0.052 0.000 2.114 27 E HA -0.192 4.158 4.350 0.000 0.000 0.199 27 E C 2.420 178.963 176.600 -0.096 0.000 1.008 27 E CA 1.143 57.500 56.400 -0.072 0.000 0.810 27 E CB -0.219 29.429 29.700 -0.087 0.000 0.739 27 E HN 0.529 nan 8.360 nan 0.000 0.456 28 I N 0.130 120.623 120.570 -0.128 0.000 2.179 28 I HA -0.273 3.898 4.170 0.000 0.000 0.242 28 I C 2.450 178.516 176.117 -0.085 0.000 1.088 28 I CA 0.823 62.037 61.300 -0.144 0.000 1.357 28 I CB -0.241 37.648 38.000 -0.185 0.000 1.051 28 I HN 0.082 nan 8.210 nan 0.000 0.409 29 V N 0.793 120.670 119.914 -0.062 0.000 2.332 29 V HA -0.340 3.781 4.120 0.000 0.000 0.248 29 V C 2.710 178.791 176.094 -0.022 0.000 1.055 29 V CA 2.193 64.476 62.300 -0.029 0.000 1.038 29 V CB -0.707 31.110 31.823 -0.011 0.000 0.651 29 V HN 0.391 nan 8.190 nan 0.000 0.450 30 K N -0.310 120.073 120.400 -0.027 0.000 1.991 30 K HA -0.163 4.158 4.320 0.000 0.000 0.212 30 K C 2.080 178.665 176.600 -0.026 0.000 1.049 30 K CA 2.048 58.322 56.287 -0.022 0.000 0.932 30 K CB -0.907 31.578 32.500 -0.024 0.000 0.717 30 K HN 0.448 nan 8.250 nan 0.000 0.441 31 L N 1.285 122.485 121.223 -0.040 0.000 2.465 31 L HA 0.087 4.427 4.340 0.000 0.000 0.224 31 L C 2.454 179.303 176.870 -0.035 0.000 1.145 31 L CA 1.548 56.364 54.840 -0.040 0.000 0.834 31 L CB -1.258 40.768 42.059 -0.056 0.000 0.944 31 L HN 0.802 nan 8.230 nan 0.000 0.451 32 S N -2.440 113.241 115.700 -0.032 0.000 2.556 32 S HA 0.056 4.526 4.470 0.000 0.000 0.216 32 S C 0.560 175.156 174.600 -0.007 0.000 0.970 32 S CA -0.091 58.096 58.200 -0.021 0.000 0.912 32 S CB -0.457 62.732 63.200 -0.019 0.000 0.790 32 S HN 0.668 nan 8.310 nan 0.000 0.504 33 E N 0.589 120.784 120.200 -0.007 0.000 2.210 33 E HA -0.174 4.176 4.350 0.000 0.000 0.201 33 E C -0.092 176.513 176.600 0.009 0.000 1.339 33 E CA 0.611 57.011 56.400 0.000 0.000 0.699 33 E CB -1.777 27.923 29.700 -0.000 0.000 1.126 33 E HN 0.503 nan 8.360 nan 0.000 0.355 34 S N -0.828 114.879 115.700 0.012 0.000 3.132 34 S HA 0.764 5.235 4.470 0.000 0.000 0.322 34 S C -1.222 173.394 174.600 0.026 0.000 1.124 34 S CA 0.061 58.277 58.200 0.026 0.000 0.906 34 S CB 1.825 65.047 63.200 0.038 0.000 1.349 34 S HN 0.391 nan 8.310 nan 0.000 0.686 35 S N 0.032 115.754 115.700 0.037 0.000 2.546 35 S HA 0.525 4.995 4.470 0.000 0.000 0.274 35 S C 0.137 174.770 174.600 0.056 0.000 1.121 35 S CA -0.844 57.381 58.200 0.042 0.000 0.887 35 S CB 1.664 64.889 63.200 0.042 0.000 1.094 35 S HN 0.682 nan 8.310 nan 0.000 0.474 36 K N 1.371 121.821 120.400 0.083 0.000 2.059 36 K HA -0.123 4.197 4.320 0.000 0.000 0.212 36 K C 2.247 178.994 176.600 0.244 0.000 1.050 36 K CA 1.892 58.275 56.287 0.160 0.000 0.927 36 K CB -0.995 31.666 32.500 0.269 0.000 0.714 36 K HN 0.832 nan 8.250 nan 0.000 0.447 37 G N 1.670 110.575 108.800 0.174 0.000 2.547 37 G HA2 -0.361 3.600 3.960 0.000 0.000 0.221 37 G HA3 -0.361 3.600 3.960 0.000 0.000 0.221 37 G C 1.418 176.365 174.900 0.078 0.000 1.140 37 G CA 1.215 46.392 45.100 0.128 0.000 0.760 37 G HN 0.270 nan 8.290 nan 0.000 0.583 38 N N 0.159 118.887 118.700 0.046 0.000 2.171 38 N HA 0.025 4.765 4.740 0.000 0.000 0.184 38 N C 2.322 177.839 175.510 0.011 0.000 1.021 38 N CA 0.911 53.959 53.050 -0.003 0.000 0.854 38 N CB -0.160 38.360 38.487 0.055 0.000 0.994 38 N HN 0.379 nan 8.380 nan 0.000 0.426 39 L N 0.193 121.443 121.223 0.046 0.000 1.990 39 L HA -0.233 4.108 4.340 0.000 0.000 0.213 39 L C 1.909 178.767 176.870 -0.020 0.000 1.072 39 L CA 1.599 56.456 54.840 0.029 0.000 0.755 39 L CB -0.448 41.521 42.059 -0.151 0.000 0.889 39 L HN 0.170 nan 8.230 nan 0.000 0.432 40 Y N -1.460 118.887 120.300 0.078 0.000 2.352 40 Y HA -0.251 4.300 4.550 0.000 0.000 0.292 40 Y C 2.693 178.576 175.900 -0.027 0.000 1.136 40 Y CA 1.620 59.755 58.100 0.058 0.000 1.227 40 Y CB -1.480 37.006 38.460 0.044 0.000 0.991 40 Y HN 0.365 nan 8.280 nan 0.000 0.545 41 Y N -0.417 119.880 120.300 -0.005 0.000 2.070 41 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 41 Y C 2.515 178.252 175.900 -0.271 0.000 1.148 41 Y CA 2.484 60.472 58.100 -0.186 0.000 1.125 41 Y CB -1.331 36.908 38.460 -0.370 0.000 0.975 41 Y HN 0.304 nan 8.280 nan 0.000 0.492 42 H N -1.898 117.023 119.070 -0.248 0.000 2.363 42 H HA 0.065 4.621 4.556 0.000 0.000 0.301 42 H C -0.396 174.497 175.328 -0.726 0.000 1.074 42 H CA 1.017 56.706 56.048 -0.598 0.000 1.354 42 H CB -0.292 28.890 29.762 -0.968 0.000 1.397 42 H HN 0.556 nan 8.280 nan 0.000 0.516 43 F N -0.402 119.627 119.950 0.132 0.000 2.477 43 F HA 0.359 4.886 4.527 0.001 0.000 0.335 43 F C 1.212 177.086 175.800 0.123 0.000 1.130 43 F CA -0.545 57.512 58.000 0.095 0.000 0.948 43 F CB 1.463 40.498 39.000 0.058 0.000 1.154 43 F HN -0.133 nan 8.300 nan 0.000 0.439 44 K N 1.173 121.739 120.400 0.277 0.000 2.044 44 K HA 0.001 4.321 4.320 0.000 0.000 0.210 44 K C 0.807 177.605 176.600 0.330 0.000 1.049 44 K CA 2.145 58.576 56.287 0.241 0.000 0.927 44 K CB -0.887 31.714 32.500 0.168 0.000 0.713 44 K HN 0.769 nan 8.250 nan 0.000 0.443 45 T N -4.606 110.131 114.554 0.305 0.000 2.868 45 T HA 0.413 4.764 4.350 0.000 0.000 0.306 45 T C 0.645 175.492 174.700 0.245 0.000 1.224 45 T CA -0.114 62.180 62.100 0.324 0.000 1.012 45 T CB 2.028 71.042 68.868 0.243 0.000 1.221 45 T HN 0.236 nan 8.240 nan 0.000 0.499 46 K N 0.613 121.157 120.400 0.240 0.000 2.089 46 K HA -0.264 4.057 4.320 0.000 0.000 0.210 46 K C 1.564 178.291 176.600 0.211 0.000 1.048 46 K CA 2.318 58.715 56.287 0.184 0.000 0.926 46 K CB -0.249 32.353 32.500 0.170 0.000 0.714 46 K HN 0.665 nan 8.250 nan 0.000 0.448 47 E N 0.580 120.914 120.200 0.223 0.000 2.070 47 E HA -0.218 4.133 4.350 0.000 0.000 0.197 47 E C 1.760 178.418 176.600 0.097 0.000 1.004 47 E CA 1.773 58.277 56.400 0.174 0.000 0.805 47 E CB -0.316 29.412 29.700 0.047 0.000 0.744 47 E HN 0.452 nan 8.360 nan 0.000 0.451 48 N N -0.142 118.624 118.700 0.111 0.000 2.106 48 N HA -0.136 4.604 4.740 0.000 0.000 0.188 48 N C 1.643 177.158 175.510 0.007 0.000 1.029 48 N CA 0.768 53.870 53.050 0.086 0.000 0.848 48 N CB -0.202 38.374 38.487 0.149 0.000 1.007 48 N HN 0.147 nan 8.380 nan 0.000 0.423 49 L N -0.149 121.065 121.223 -0.015 0.000 1.990 49 L HA -0.093 4.247 4.340 0.000 0.000 0.213 49 L C 2.016 178.760 176.870 -0.209 0.000 1.072 49 L CA 1.788 56.471 54.840 -0.262 0.000 0.755 49 L CB -1.332 40.586 42.059 -0.235 0.000 0.889 49 L HN 0.304 nan 8.230 nan 0.000 0.432 50 F N -1.126 118.656 119.950 -0.280 0.000 2.134 50 F HA -0.225 4.303 4.527 0.000 0.000 0.299 50 F C 2.431 177.905 175.800 -0.543 0.000 1.097 50 F CA 1.797 59.474 58.000 -0.537 0.000 1.264 50 F CB -0.269 38.239 39.000 -0.821 0.000 1.001 50 F HN 0.030 nan 8.300 nan 0.000 0.479 51 L N -0.059 120.958 121.223 -0.343 0.000 2.141 51 L HA -0.165 4.176 4.340 0.000 0.000 0.209 51 L C 2.430 179.162 176.870 -0.231 0.000 1.094 51 L CA 2.192 56.867 54.840 -0.275 0.000 0.763 51 L CB -0.905 41.111 42.059 -0.072 0.000 0.908 51 L HN 0.468 nan 8.230 nan 0.000 0.437 52 E N -0.794 119.286 120.200 -0.199 0.000 2.072 52 E HA -0.175 4.175 4.350 0.000 0.000 0.190 52 E C 2.377 178.857 176.600 -0.200 0.000 0.982 52 E CA 1.551 57.866 56.400 -0.142 0.000 0.803 52 E CB -0.077 29.568 29.700 -0.091 0.000 0.755 52 E HN 0.488 nan 8.360 nan 0.000 0.453 53 I N 0.996 121.380 120.570 -0.310 0.000 2.185 53 I HA -0.265 3.905 4.170 0.000 0.000 0.246 53 I C 2.355 178.273 176.117 -0.331 0.000 1.088 53 I CA 0.803 61.915 61.300 -0.313 0.000 1.347 53 I CB -0.837 36.934 38.000 -0.380 0.000 1.041 53 I HN 0.299 nan 8.210 nan 0.000 0.415 54 L N 0.209 121.152 121.223 -0.467 0.000 2.141 54 L HA -0.131 4.209 4.340 0.000 0.000 0.209 54 L C 2.084 178.905 176.870 -0.081 0.000 1.094 54 L CA 1.903 56.536 54.840 -0.345 0.000 0.763 54 L CB -1.528 40.279 42.059 -0.420 0.000 0.908 54 L HN 0.372 nan 8.230 nan 0.000 0.437 55 N N -0.562 118.091 118.700 -0.079 0.000 2.084 55 N HA -0.153 4.588 4.740 0.000 0.000 0.190 55 N C 1.920 177.431 175.510 0.002 0.000 1.030 55 N CA 1.191 54.235 53.050 -0.009 0.000 0.849 55 N CB -0.145 38.336 38.487 -0.009 0.000 1.012 55 N HN 0.222 nan 8.380 nan 0.000 0.423 56 I N 1.303 121.858 120.570 -0.025 0.000 2.091 56 I HA -0.282 3.888 4.170 0.000 0.000 0.239 56 I C 2.248 178.362 176.117 -0.004 0.000 1.061 56 I CA 1.169 62.457 61.300 -0.019 0.000 1.317 56 I CB -0.229 37.756 38.000 -0.024 0.000 1.031 56 I HN 0.174 nan 8.210 nan 0.000 0.401 57 E N 0.454 120.675 120.200 0.035 0.000 2.038 57 E HA -0.288 4.062 4.350 0.000 0.000 0.195 57 E C 2.064 178.792 176.600 0.212 0.000 1.000 57 E CA 1.494 57.979 56.400 0.143 0.000 0.803 57 E CB -0.396 29.389 29.700 0.142 0.000 0.750 57 E HN 0.403 nan 8.360 nan 0.000 0.448 58 E N 0.505 120.853 120.200 0.246 0.000 2.268 58 E HA -0.081 4.270 4.350 0.000 0.000 0.195 58 E C 1.992 178.668 176.600 0.126 0.000 0.995 58 E CA 0.833 57.315 56.400 0.137 0.000 0.836 58 E CB -0.106 29.582 29.700 -0.020 0.000 0.763 58 E HN 0.071 nan 8.360 nan 0.000 0.491 59 S N -0.474 115.264 115.700 0.064 0.000 2.362 59 S HA -0.078 4.392 4.470 0.000 0.000 0.221 59 S C 1.796 176.373 174.600 -0.038 0.000 1.032 59 S CA 0.761 58.971 58.200 0.017 0.000 0.973 59 S CB -0.085 63.112 63.200 -0.005 0.000 0.849 59 S HN 0.092 nan 8.310 nan 0.000 0.465 60 K N 0.786 121.107 120.400 -0.132 0.000 2.063 60 K HA -0.141 4.179 4.320 0.000 0.000 0.208 60 K C 1.920 178.378 176.600 -0.236 0.000 1.048 60 K CA 1.329 57.383 56.287 -0.389 0.000 0.928 60 K CB -0.764 31.148 32.500 -0.981 0.000 0.713 60 K HN 0.699 nan 8.250 nan 0.000 0.442 61 W N 2.035 123.229 121.300 -0.178 0.000 2.355 61 W HA -0.338 4.322 4.660 0.000 0.000 0.309 61 W C 2.239 178.805 176.519 0.078 0.000 1.206 61 W CA 2.626 59.988 57.345 0.029 0.000 1.284 61 W CB -0.242 29.262 29.460 0.073 0.000 1.145 61 W HN 0.224 nan 8.180 nan 0.000 0.502 62 Q N 1.056 120.843 119.800 -0.020 0.000 2.061 62 Q HA -0.317 4.023 4.340 0.000 0.000 0.204 62 Q C 1.717 177.663 176.000 -0.090 0.000 0.984 62 Q CA 2.511 58.275 55.803 -0.065 0.000 0.846 62 Q CB -1.268 27.497 28.738 0.045 0.000 0.902 62 Q HN 0.537 nan 8.270 nan 0.000 0.421 63 E N 0.026 120.175 120.200 -0.085 0.000 2.106 63 E HA -0.187 4.163 4.350 0.000 0.000 0.192 63 E C 2.098 178.632 176.600 -0.110 0.000 0.984 63 E CA 1.669 58.013 56.400 -0.093 0.000 0.806 63 E CB -0.207 29.442 29.700 -0.085 0.000 0.750 63 E HN 0.749 nan 8.360 nan 0.000 0.458 64 Q N -0.713 119.020 119.800 -0.113 0.000 2.119 64 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 64 Q C 1.908 177.826 176.000 -0.135 0.000 0.972 64 Q CA 1.447 57.206 55.803 -0.074 0.000 0.847 64 Q CB -0.424 28.348 28.738 0.056 0.000 0.903 64 Q HN 0.623 nan 8.270 nan 0.000 0.433 65 W N 1.422 122.417 121.300 -0.509 0.000 2.418 65 W HA -0.142 4.518 4.660 0.001 0.000 0.292 65 W C 1.809 178.172 176.519 -0.260 0.000 1.213 65 W CA 1.022 58.062 57.345 -0.508 0.000 1.283 65 W CB 0.028 29.038 29.460 -0.750 0.000 1.119 65 W HN 0.075 nan 8.180 nan 0.000 0.542 66 K N 1.159 121.347 120.400 -0.354 0.000 2.074 66 K HA -0.246 4.074 4.320 0.000 0.000 0.209 66 K C 2.043 178.425 176.600 -0.363 0.000 1.048 66 K CA 2.069 58.131 56.287 -0.375 0.000 0.926 66 K CB -0.140 32.248 32.500 -0.187 0.000 0.713 66 K HN 0.104 nan 8.250 nan 0.000 0.444 67 K N 0.147 120.391 120.400 -0.261 0.000 2.007 67 K HA -0.085 4.235 4.320 0.000 0.000 0.206 67 K C 2.111 178.564 176.600 -0.244 0.000 1.047 67 K CA 1.191 57.358 56.287 -0.200 0.000 0.937 67 K CB -0.038 32.392 32.500 -0.117 0.000 0.718 67 K HN 0.115 nan 8.250 nan 0.000 0.438 68 E N 1.307 121.356 120.200 -0.252 0.000 2.153 68 E HA -0.226 4.124 4.350 0.000 0.000 0.194 68 E C 2.119 178.504 176.600 -0.358 0.000 0.988 68 E CA 1.341 57.624 56.400 -0.195 0.000 0.811 68 E CB -0.071 29.618 29.700 -0.018 0.000 0.746 68 E HN 0.497 nan 8.360 nan 0.000 0.466 69 Q N 0.460 119.766 119.800 -0.823 0.000 2.226 69 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 69 Q C 1.996 177.740 176.000 -0.427 0.000 0.975 69 Q CA 0.893 56.104 55.803 -0.987 0.000 0.866 69 Q CB -0.258 27.484 28.738 -1.661 0.000 0.915 69 Q HN 0.126 nan 8.270 nan 0.000 0.440 70 I N 2.275 122.644 120.570 -0.335 0.000 2.143 70 I HA -0.314 3.856 4.170 0.000 0.000 0.245 70 I C 2.007 178.050 176.117 -0.123 0.000 1.068 70 I CA 1.858 63.044 61.300 -0.189 0.000 1.326 70 I CB -1.074 36.836 38.000 -0.151 0.000 1.028 70 I HN 0.337 nan 8.210 nan 0.000 0.412 71 K N 0.649 120.983 120.400 -0.109 0.000 2.520 71 K HA 0.013 4.334 4.320 0.000 0.000 0.197 71 K C 0.707 177.300 176.600 -0.011 0.000 1.043 71 K CA 0.650 56.909 56.287 -0.047 0.000 0.944 71 K CB -0.159 32.325 32.500 -0.026 0.000 0.770 71 K HN 0.338 nan 8.250 nan 0.000 0.480 72 A N 0.658 123.471 122.820 -0.012 0.000 2.318 72 A HA 0.500 4.820 4.320 0.000 0.000 0.317 72 A C 0.814 178.413 177.584 0.025 0.000 1.159 72 A CA -0.519 51.545 52.037 0.045 0.000 0.799 72 A CB 1.229 20.304 19.000 0.126 0.000 1.194 72 A HN 0.125 nan 8.150 nan 0.000 0.479 73 K N 1.247 121.666 120.400 0.032 0.000 1.991 73 K HA 0.154 4.474 4.320 0.000 0.000 0.208 73 K C 1.401 178.018 176.600 0.028 0.000 1.038 73 K CA 1.965 58.262 56.287 0.016 0.000 0.943 73 K CB -1.298 31.208 32.500 0.011 0.000 0.736 73 K HN 1.356 nan 8.250 nan 0.000 0.440 74 T N -1.510 113.075 114.554 0.051 0.000 2.726 74 T HA 0.097 4.448 4.350 0.000 0.000 0.294 74 T C 0.914 175.674 174.700 0.100 0.000 1.013 74 T CA 0.079 62.209 62.100 0.049 0.000 0.996 74 T CB 0.725 69.628 68.868 0.058 0.000 1.016 74 T HN 0.364 nan 8.240 nan 0.000 0.529 75 N N -0.092 118.651 118.700 0.073 0.000 2.250 75 N HA -0.063 4.677 4.740 0.000 0.000 0.181 75 N C 2.138 177.872 175.510 0.373 0.000 1.017 75 N CA 0.589 53.747 53.050 0.181 0.000 0.866 75 N CB -0.229 38.301 38.487 0.073 0.000 0.985 75 N HN 0.632 nan 8.380 nan 0.000 0.429 76 R N 1.717 122.438 120.500 0.368 0.000 2.096 76 R HA -0.161 4.180 4.340 0.000 0.000 0.240 76 R C 1.740 178.363 176.300 0.537 0.000 1.139 76 R CA 1.496 57.895 56.100 0.498 0.000 0.952 76 R CB 0.067 30.622 30.300 0.425 0.000 0.854 76 R HN 0.107 nan 8.270 nan 0.000 0.436 77 E N 0.896 121.345 120.200 0.415 0.000 2.038 77 E HA -0.202 4.149 4.350 0.000 0.000 0.195 77 E C 1.940 178.792 176.600 0.419 0.000 1.000 77 E CA 1.472 58.111 56.400 0.398 0.000 0.803 77 E CB -0.247 29.585 29.700 0.220 0.000 0.750 77 E HN 0.424 nan 8.360 nan 0.000 0.448 78 K N -0.066 120.555 120.400 0.368 0.000 2.113 78 K HA -0.176 4.144 4.320 0.000 0.000 0.208 78 K C 2.092 178.945 176.600 0.423 0.000 1.047 78 K CA 1.240 57.801 56.287 0.457 0.000 0.928 78 K CB -0.339 32.419 32.500 0.430 0.000 0.716 78 K HN 0.044 nan 8.250 nan 0.000 0.446 79 F N 0.468 120.530 119.950 0.187 0.000 2.113 79 F HA -0.219 4.308 4.527 0.000 0.000 0.297 79 F C 1.829 177.682 175.800 0.087 0.000 1.103 79 F CA 1.379 59.396 58.000 0.028 0.000 1.248 79 F CB -0.314 38.637 39.000 -0.082 0.000 0.999 79 F HN -0.022 nan 8.300 nan 0.000 0.475 80 Y N -0.431 120.011 120.300 0.236 0.000 2.128 80 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 80 Y C 2.297 178.243 175.900 0.077 0.000 1.154 80 Y CA 1.729 59.909 58.100 0.134 0.000 1.149 80 Y CB -0.947 37.620 38.460 0.180 0.000 0.976 80 Y HN 0.138 nan 8.280 nan 0.000 0.505 81 L N -1.092 120.322 121.223 0.318 0.000 1.988 81 L HA -0.227 4.113 4.340 0.000 0.000 0.207 81 L C 2.273 179.248 176.870 0.175 0.000 1.071 81 L CA 1.709 56.713 54.840 0.273 0.000 0.744 81 L CB -1.181 41.099 42.059 0.368 0.000 0.893 81 L HN 0.327 nan 8.230 nan 0.000 0.433 82 Y N 0.272 120.500 120.300 -0.120 0.000 2.151 82 Y HA -0.370 4.180 4.550 0.000 0.000 0.284 82 Y C 2.373 178.106 175.900 -0.278 0.000 1.166 82 Y CA 2.160 59.927 58.100 -0.556 0.000 1.163 82 Y CB -0.191 37.566 38.460 -1.172 0.000 0.974 82 Y HN 0.372 nan 8.280 nan 0.000 0.511 83 N N 0.368 119.042 118.700 -0.044 0.000 2.120 83 N HA -0.197 4.544 4.740 0.000 0.000 0.188 83 N C 1.707 177.160 175.510 -0.094 0.000 1.024 83 N CA 1.832 54.834 53.050 -0.081 0.000 0.852 83 N CB -0.419 37.962 38.487 -0.177 0.000 1.003 83 N HN 0.778 nan 8.380 nan 0.000 0.424 84 E N 0.015 120.204 120.200 -0.020 0.000 2.170 84 E HA -0.028 4.323 4.350 0.000 0.000 0.191 84 E C 1.648 178.227 176.600 -0.034 0.000 0.981 84 E CA 0.424 56.819 56.400 -0.010 0.000 0.830 84 E CB -0.412 29.323 29.700 0.059 0.000 0.775 84 E HN 0.005 nan 8.360 nan 0.000 0.470 85 L N 1.692 122.915 121.223 -0.001 0.000 2.013 85 L HA -0.215 4.125 4.340 0.000 0.000 0.212 85 L C 2.478 179.339 176.870 -0.015 0.000 1.073 85 L CA 2.038 56.923 54.840 0.076 0.000 0.753 85 L CB -0.910 41.246 42.059 0.162 0.000 0.890 85 L HN 0.154 nan 8.230 nan 0.000 0.432 86 S N -0.496 115.026 115.700 -0.297 0.000 2.389 86 S HA -0.256 4.215 4.470 0.000 0.000 0.231 86 S C 1.976 176.247 174.600 -0.549 0.000 1.052 86 S CA 1.702 59.355 58.200 -0.911 0.000 1.053 86 S CB -0.582 61.865 63.200 -1.256 0.000 0.886 86 S HN 0.361 nan 8.310 nan 0.000 0.456 87 L N 0.856 121.899 121.223 -0.299 0.000 2.005 87 L HA -0.113 4.227 4.340 0.000 0.000 0.207 87 L C 3.106 179.915 176.870 -0.103 0.000 1.072 87 L CA 1.725 56.459 54.840 -0.176 0.000 0.744 87 L CB -1.213 40.783 42.059 -0.106 0.000 0.895 87 L HN 0.517 nan 8.230 nan 0.000 0.433 88 T N -4.177 110.344 114.554 -0.055 0.000 2.896 88 T HA -0.096 4.254 4.350 0.000 0.000 0.263 88 T C 1.233 175.931 174.700 -0.002 0.000 1.050 88 T CA 0.644 62.734 62.100 -0.016 0.000 1.140 88 T CB -0.449 68.428 68.868 0.015 0.000 0.877 88 T HN 0.190 nan 8.240 nan 0.000 0.457 89 T N 2.167 116.747 114.554 0.044 0.000 2.856 89 T HA 0.015 4.365 4.350 0.000 0.000 0.329 89 T C 0.969 175.659 174.700 -0.016 0.000 1.094 89 T CA 0.287 62.454 62.100 0.112 0.000 1.112 89 T CB 0.613 69.698 68.868 0.362 0.000 1.009 89 T HN 0.715 nan 8.240 nan 0.000 0.550 90 Q N 1.678 121.378 119.800 -0.166 0.000 2.198 90 Q HA 0.203 4.543 4.340 0.000 0.000 0.209 90 Q C -0.860 174.909 176.000 -0.386 0.000 0.848 90 Q CA -0.162 55.442 55.803 -0.331 0.000 0.974 90 Q CB 0.213 28.666 28.738 -0.475 0.000 1.115 90 Q HN 0.714 nan 8.270 nan 0.000 0.494 91 Y N -0.412 119.976 120.300 0.147 0.000 2.364 91 Y HA 0.253 4.803 4.550 0.000 0.000 0.340 91 Y C -0.136 175.827 175.900 0.104 0.000 0.975 91 Y CA -1.122 57.075 58.100 0.162 0.000 1.089 91 Y CB 1.060 39.700 38.460 0.300 0.000 1.192 91 Y HN 0.110 nan 8.280 nan 0.000 0.454 92 Y N 0.798 121.110 120.300 0.020 0.000 2.729 92 Y HA -0.586 3.965 4.550 0.000 0.000 0.483 92 Y C 1.516 177.229 175.900 -0.311 0.000 1.111 92 Y CA 2.165 60.120 58.100 -0.243 0.000 2.927 92 Y CB -1.475 36.718 38.460 -0.445 0.000 0.984 92 Y HN 0.711 nan 8.280 nan 0.000 0.571 93 Y N 0.300 120.528 120.300 -0.120 0.000 2.241 93 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 93 Y C -0.444 175.350 175.900 -0.177 0.000 1.166 93 Y CA 2.066 60.058 58.100 -0.180 0.000 1.203 93 Y CB -1.784 36.531 38.460 -0.242 0.000 0.977 93 Y HN 0.304 nan 8.280 nan 0.000 0.529 94 P HA -0.146 nan 4.420 nan 0.000 0.218 94 P C 1.017 178.265 177.300 -0.087 0.000 1.149 94 P CA 1.413 64.480 63.100 -0.054 0.000 0.817 94 P CB -0.000 31.670 31.700 -0.050 0.000 0.785 95 L N -0.711 120.417 121.223 -0.157 0.000 2.660 95 L HA 0.023 4.363 4.340 0.000 0.000 0.238 95 L C 2.149 178.901 176.870 -0.197 0.000 1.161 95 L CA 0.183 54.924 54.840 -0.164 0.000 0.937 95 L CB -0.478 41.412 42.059 -0.281 0.000 1.122 95 L HN -0.023 nan 8.230 nan 0.000 0.435 96 Q N 0.148 119.825 119.800 -0.205 0.000 2.050 96 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 96 Q C 1.826 177.750 176.000 -0.126 0.000 0.980 96 Q CA 1.626 57.302 55.803 -0.212 0.000 0.840 96 Q CB -0.192 28.439 28.738 -0.179 0.000 0.898 96 Q HN 0.515 nan 8.270 nan 0.000 0.424 97 N N 0.541 119.188 118.700 -0.089 0.000 2.084 97 N HA -0.142 4.598 4.740 0.000 0.000 0.190 97 N C 1.567 177.084 175.510 0.012 0.000 1.030 97 N CA 1.790 54.817 53.050 -0.039 0.000 0.849 97 N CB -0.227 38.244 38.487 -0.027 0.000 1.012 97 N HN 0.212 nan 8.380 nan 0.000 0.423 98 A N 0.207 123.055 122.820 0.047 0.000 1.972 98 A HA -0.070 4.250 4.320 0.000 0.000 0.219 98 A C 2.280 179.900 177.584 0.060 0.000 1.169 98 A CA 1.102 53.194 52.037 0.091 0.000 0.635 98 A CB -0.692 18.451 19.000 0.237 0.000 0.810 98 A HN 0.416 nan 8.150 nan 0.000 0.446 99 I N -0.548 120.084 120.570 0.103 0.000 2.110 99 I HA -0.206 3.964 4.170 0.000 0.000 0.236 99 I C 2.422 178.603 176.117 0.106 0.000 1.068 99 I CA 1.434 62.806 61.300 0.120 0.000 1.333 99 I CB -0.323 37.622 38.000 -0.092 0.000 1.054 99 I HN 0.450 nan 8.210 nan 0.000 0.402 100 I N 1.107 121.692 120.570 0.024 0.000 2.145 100 I HA -0.388 3.782 4.170 0.000 0.000 0.244 100 I C 2.425 178.584 176.117 0.070 0.000 1.075 100 I CA 1.973 63.288 61.300 0.025 0.000 1.332 100 I CB -0.169 37.820 38.000 -0.018 0.000 1.033 100 I HN 0.359 nan 8.210 nan 0.000 0.410 101 E N 0.265 120.495 120.200 0.051 0.000 2.023 101 E HA -0.300 4.050 4.350 0.000 0.000 0.196 101 E C 2.108 178.720 176.600 0.020 0.000 1.003 101 E CA 1.991 58.422 56.400 0.052 0.000 0.809 101 E CB -0.421 29.324 29.700 0.076 0.000 0.755 101 E HN 0.623 nan 8.360 nan 0.000 0.449 102 F N 0.478 120.260 119.950 -0.280 0.000 2.120 102 F HA -0.316 4.211 4.527 0.000 0.000 0.300 102 F C 2.274 177.994 175.800 -0.133 0.000 1.095 102 F CA 1.600 59.275 58.000 -0.541 0.000 1.249 102 F CB -0.257 38.117 39.000 -1.043 0.000 0.995 102 F HN 0.044 nan 8.300 nan 0.000 0.480 103 Y N 1.328 121.577 120.300 -0.086 0.000 2.070 103 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 103 Y C 3.035 178.905 175.900 -0.049 0.000 1.148 103 Y CA 2.805 60.863 58.100 -0.069 0.000 1.125 103 Y CB -1.071 37.390 38.460 0.001 0.000 0.975 103 Y HN 0.228 nan 8.280 nan 0.000 0.492 104 T N -2.057 112.620 114.554 0.205 0.000 2.803 104 T HA -0.255 4.095 4.350 0.000 0.000 0.269 104 T C 1.713 176.479 174.700 0.111 0.000 1.052 104 T CA 1.732 63.911 62.100 0.132 0.000 1.136 104 T CB -0.514 68.382 68.868 0.046 0.000 0.864 104 T HN 0.594 nan 8.240 nan 0.000 0.467 105 E N -0.264 119.918 120.200 -0.029 0.000 2.285 105 E HA 0.009 4.360 4.350 0.000 0.000 0.194 105 E C 0.166 176.490 176.600 -0.459 0.000 0.997 105 E CA 0.457 56.747 56.400 -0.184 0.000 0.845 105 E CB 0.118 29.742 29.700 -0.127 0.000 0.782 105 E HN 0.811 nan 8.360 nan 0.000 0.491 106 Y N -0.842 119.201 120.300 -0.430 0.000 2.696 106 Y HA 0.105 4.656 4.550 0.000 0.000 0.255 106 Y C 0.115 175.741 175.900 -0.456 0.000 1.103 106 Y CA -0.786 57.014 58.100 -0.501 0.000 1.126 106 Y CB 0.230 38.210 38.460 -0.800 0.000 1.197 106 Y HN 0.180 nan 8.280 nan 0.000 0.574 107 Y N -1.303 118.764 120.300 -0.388 0.000 2.519 107 Y HA 0.148 4.699 4.550 0.001 0.000 0.287 107 Y C 1.742 177.500 175.900 -0.238 0.000 1.128 107 Y CA 0.620 58.446 58.100 -0.457 0.000 1.282 107 Y CB -0.716 37.494 38.460 -0.416 0.000 1.027 107 Y HN -0.034 nan 8.280 nan 0.000 0.551 108 K N 1.048 120.998 120.400 -0.750 0.000 2.007 108 K HA 0.013 4.334 4.320 0.000 0.000 0.206 108 K C 1.178 177.601 176.600 -0.296 0.000 1.047 108 K CA 1.425 57.357 56.287 -0.591 0.000 0.937 108 K CB -1.583 30.603 32.500 -0.523 0.000 0.718 108 K HN 0.425 nan 8.250 nan 0.000 0.438 109 T N 2.176 116.599 114.554 -0.219 0.000 2.792 109 T HA 0.004 4.354 4.350 0.000 0.000 0.286 109 T C 0.688 175.335 174.700 -0.089 0.000 0.970 109 T CA -0.102 61.932 62.100 -0.109 0.000 1.187 109 T CB 0.399 69.253 68.868 -0.024 0.000 0.915 109 T HN 0.415 nan 8.240 nan 0.000 0.529 110 N N 2.671 121.333 118.700 -0.063 0.000 2.084 110 N HA -0.130 4.611 4.740 0.000 0.000 0.190 110 N C 2.359 177.859 175.510 -0.017 0.000 1.030 110 N CA 1.568 54.594 53.050 -0.040 0.000 0.849 110 N CB -0.593 37.879 38.487 -0.026 0.000 1.012 110 N HN 0.702 nan 8.380 nan 0.000 0.423 111 S N 1.465 117.162 115.700 -0.004 0.000 2.359 111 S HA -0.113 4.358 4.470 0.000 0.000 0.222 111 S C 2.192 176.804 174.600 0.019 0.000 1.038 111 S CA 0.929 59.138 58.200 0.015 0.000 1.051 111 S CB -0.894 62.321 63.200 0.025 0.000 0.944 111 S HN 0.240 nan 8.310 nan 0.000 0.433 112 I N 2.749 123.325 120.570 0.010 0.000 2.076 112 I HA -0.240 3.930 4.170 0.000 0.000 0.237 112 I C 2.834 178.946 176.117 -0.008 0.000 1.059 112 I CA 1.899 63.208 61.300 0.015 0.000 1.317 112 I CB -0.812 37.169 38.000 -0.032 0.000 1.037 112 I HN 0.348 nan 8.210 nan 0.000 0.398 113 N N 0.749 119.402 118.700 -0.079 0.000 2.133 113 N HA -0.288 4.452 4.740 0.000 0.000 0.193 113 N C 1.800 177.319 175.510 0.015 0.000 1.012 113 N CA 2.411 55.403 53.050 -0.097 0.000 0.871 113 N CB -0.157 38.265 38.487 -0.107 0.000 1.011 113 N HN 0.475 nan 8.380 nan 0.000 0.435 114 E N 1.219 121.434 120.200 0.025 0.000 2.007 114 E HA -0.234 4.117 4.350 0.000 0.000 0.194 114 E C 1.796 178.437 176.600 0.068 0.000 0.999 114 E CA 1.946 58.375 56.400 0.048 0.000 0.811 114 E CB -1.094 28.628 29.700 0.036 0.000 0.762 114 E HN 0.871 nan 8.360 nan 0.000 0.450 115 K N -0.814 119.625 120.400 0.066 0.000 2.288 115 K HA 0.059 4.380 4.320 0.000 0.000 0.201 115 K C 2.259 178.923 176.600 0.107 0.000 1.048 115 K CA 1.559 57.893 56.287 0.078 0.000 0.956 115 K CB -0.120 32.420 32.500 0.068 0.000 0.746 115 K HN 0.284 nan 8.250 nan 0.000 0.461 116 M N 2.104 121.779 119.600 0.124 0.000 2.200 116 M HA -0.022 4.458 4.480 0.000 0.000 0.265 116 M C 1.379 177.822 176.300 0.239 0.000 1.066 116 M CA 1.465 56.880 55.300 0.191 0.000 1.127 116 M CB -0.166 32.530 32.600 0.159 0.000 1.379 116 M HN 0.137 nan 8.290 nan 0.000 0.420 117 N N 0.336 119.162 118.700 0.209 0.000 2.300 117 N HA -0.091 4.649 4.740 0.000 0.000 0.179 117 N C 1.849 177.445 175.510 0.143 0.000 1.016 117 N CA 1.653 54.824 53.050 0.201 0.000 0.876 117 N CB -0.416 38.177 38.487 0.177 0.000 0.979 117 N HN 0.482 nan 8.380 nan 0.000 0.432 118 K N 1.881 122.351 120.400 0.117 0.000 2.020 118 K HA -0.107 4.214 4.320 0.000 0.000 0.212 118 K C 2.284 178.945 176.600 0.102 0.000 1.050 118 K CA 1.287 57.630 56.287 0.094 0.000 0.929 118 K CB -1.287 31.260 32.500 0.078 0.000 0.714 118 K HN 0.147 nan 8.250 nan 0.000 0.443 119 L N 0.395 121.690 121.223 0.119 0.000 1.989 119 L HA -0.166 4.174 4.340 0.000 0.000 0.211 119 L C 3.370 180.321 176.870 0.134 0.000 1.071 119 L CA 2.095 57.007 54.840 0.120 0.000 0.749 119 L CB -0.902 41.249 42.059 0.154 0.000 0.890 119 L HN 0.658 nan 8.230 nan 0.000 0.431 120 E N 0.367 120.670 120.200 0.171 0.000 2.219 120 E HA -0.252 4.098 4.350 0.000 0.000 0.198 120 E C 1.775 178.502 176.600 0.211 0.000 0.998 120 E CA 1.717 58.252 56.400 0.224 0.000 0.818 120 E CB -0.860 28.957 29.700 0.195 0.000 0.741 120 E HN 0.543 nan 8.360 nan 0.000 0.477 121 N N -0.114 118.669 118.700 0.139 0.000 2.106 121 N HA -0.084 4.656 4.740 0.000 0.000 0.188 121 N C 1.806 177.372 175.510 0.094 0.000 1.029 121 N CA 1.590 54.695 53.050 0.093 0.000 0.848 121 N CB -0.314 38.210 38.487 0.061 0.000 1.007 121 N HN 0.532 nan 8.380 nan 0.000 0.423 122 K N -0.056 120.406 120.400 0.103 0.000 2.032 122 K HA -0.196 4.124 4.320 0.000 0.000 0.209 122 K C 2.095 178.782 176.600 0.144 0.000 1.048 122 K CA 1.043 57.392 56.287 0.105 0.000 0.927 122 K CB -0.303 32.251 32.500 0.089 0.000 0.712 122 K HN 0.133 nan 8.250 nan 0.000 0.441 123 Y N 1.248 121.532 120.300 -0.027 0.000 2.114 123 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 123 Y C 1.639 177.601 175.900 0.103 0.000 1.165 123 Y CA 1.836 59.897 58.100 -0.065 0.000 1.148 123 Y CB -0.198 38.125 38.460 -0.228 0.000 0.972 123 Y HN 0.058 nan 8.280 nan 0.000 0.504 124 I N -0.379 120.174 120.570 -0.027 0.000 2.480 124 I HA -0.163 4.007 4.170 0.000 0.000 0.251 124 I C 2.031 178.197 176.117 0.081 0.000 1.124 124 I CA 1.386 62.666 61.300 -0.033 0.000 1.444 124 I CB -0.470 37.546 38.000 0.027 0.000 1.098 124 I HN 0.142 nan 8.210 nan 0.000 0.428 125 D N 1.513 121.963 120.400 0.083 0.000 2.239 125 D HA -0.246 4.395 4.640 0.000 0.000 0.202 125 D C 2.146 178.521 176.300 0.124 0.000 0.993 125 D CA 1.501 55.573 54.000 0.121 0.000 0.874 125 D CB 0.170 41.023 40.800 0.088 0.000 0.922 125 D HN 0.345 nan 8.370 nan 0.000 0.464 126 A N -0.869 121.954 122.820 0.004 0.000 1.908 126 A HA -0.192 4.128 4.320 0.000 0.000 0.218 126 A C 1.956 179.320 177.584 -0.367 0.000 1.181 126 A CA 1.417 53.346 52.037 -0.180 0.000 0.627 126 A CB -1.061 17.695 19.000 -0.406 0.000 0.818 126 A HN 0.421 nan 8.150 nan 0.000 0.445 127 Y N -1.371 118.759 120.300 -0.284 0.000 2.184 127 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 127 Y C 2.446 178.421 175.900 0.126 0.000 1.129 127 Y CA 1.621 59.618 58.100 -0.173 0.000 1.144 127 Y CB -0.906 37.548 38.460 -0.008 0.000 0.995 127 Y HN 0.575 nan 8.280 nan 0.000 0.513 128 H N -0.350 118.891 119.070 0.286 0.000 2.289 128 H HA -0.201 4.355 4.556 0.000 0.000 0.294 128 H C 2.182 177.650 175.328 0.234 0.000 1.095 128 H CA 2.506 58.719 56.048 0.276 0.000 1.256 128 H CB -0.423 29.443 29.762 0.173 0.000 1.359 128 H HN 0.089 nan 8.280 nan 0.000 0.487 129 V N 0.319 120.379 119.914 0.245 0.000 2.343 129 V HA -0.241 3.879 4.120 0.000 0.000 0.247 129 V C 2.588 178.765 176.094 0.138 0.000 1.051 129 V CA 1.930 64.333 62.300 0.171 0.000 1.036 129 V CB -0.515 31.410 31.823 0.170 0.000 0.654 129 V HN 0.437 nan 8.190 nan 0.000 0.451 130 I N -0.928 119.698 120.570 0.093 0.000 2.127 130 I HA -0.254 3.916 4.170 0.000 0.000 0.241 130 I C 2.334 178.577 176.117 0.211 0.000 1.075 130 I CA 1.886 63.233 61.300 0.079 0.000 1.334 130 I CB -0.406 37.538 38.000 -0.095 0.000 1.040 130 I HN 0.216 nan 8.210 nan 0.000 0.405 131 F N 0.988 121.123 119.950 0.309 0.000 2.134 131 F HA -0.197 4.330 4.527 0.000 0.000 0.299 131 F C 2.518 178.516 175.800 0.330 0.000 1.097 131 F CA 1.478 59.705 58.000 0.378 0.000 1.264 131 F CB -0.700 38.342 39.000 0.070 0.000 1.001 131 F HN -0.040 nan 8.300 nan 0.000 0.479 132 K N 0.722 121.274 120.400 0.253 0.000 1.967 132 K HA -0.165 4.155 4.320 0.000 0.000 0.212 132 K C 2.345 179.002 176.600 0.096 0.000 1.044 132 K CA 1.800 58.153 56.287 0.109 0.000 0.942 132 K CB -0.508 31.986 32.500 -0.010 0.000 0.726 132 K HN 0.166 nan 8.250 nan 0.000 0.440 133 E N 0.072 120.320 120.200 0.078 0.000 2.396 133 E HA -0.099 4.251 4.350 0.000 0.000 0.200 133 E C 1.671 178.252 176.600 -0.030 0.000 1.023 133 E CA 1.458 57.876 56.400 0.030 0.000 0.857 133 E CB -0.925 28.799 29.700 0.040 0.000 0.775 133 E HN 0.680 nan 8.360 nan 0.000 0.525 134 G N -0.321 108.456 108.800 -0.037 0.000 2.595 134 G HA2 -0.116 3.844 3.960 0.000 0.000 0.213 134 G HA3 -0.116 3.844 3.960 0.000 0.000 0.213 134 G C 1.681 176.267 174.900 -0.523 0.000 1.141 134 G CA 0.650 45.552 45.100 -0.330 0.000 0.806 134 G HN 0.419 nan 8.290 nan 0.000 0.530 135 N N 1.237 119.828 118.700 -0.181 0.000 2.025 135 N HA -0.115 4.625 4.740 0.000 0.000 0.194 135 N C 2.277 177.708 175.510 -0.132 0.000 1.044 135 N CA 1.638 54.625 53.050 -0.105 0.000 0.851 135 N CB -0.331 38.241 38.487 0.142 0.000 1.036 135 N HN 0.326 nan 8.380 nan 0.000 0.422 136 L N -1.584 119.593 121.223 -0.077 0.000 2.465 136 L HA 0.243 4.583 4.340 0.000 0.000 0.224 136 L C 1.637 178.448 176.870 -0.098 0.000 1.145 136 L CA 1.735 56.535 54.840 -0.066 0.000 0.834 136 L CB -1.720 40.321 42.059 -0.029 0.000 0.944 136 L HN 0.160 nan 8.230 nan 0.000 0.451 137 N N 0.257 118.866 118.700 -0.151 0.000 2.370 137 N HA 0.374 5.114 4.740 0.000 0.000 0.198 137 N C 1.600 176.983 175.510 -0.213 0.000 1.156 137 N CA 0.513 53.464 53.050 -0.165 0.000 0.839 137 N CB -0.631 37.754 38.487 -0.170 0.000 0.989 137 N HN 0.755 nan 8.380 nan 0.000 0.468 138 G N -0.185 108.479 108.800 -0.227 0.000 2.221 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 138 G C 0.545 175.295 174.900 -0.249 0.000 1.041 138 G CA 0.546 45.530 45.100 -0.193 0.000 0.807 138 G HN 0.697 nan 8.290 nan 0.000 0.502 139 E N -2.008 117.901 120.200 -0.485 0.000 2.415 139 E HA 0.290 4.640 4.350 0.000 0.000 0.197 139 E C 0.858 177.314 176.600 -0.240 0.000 1.007 139 E CA 0.805 56.899 56.400 -0.509 0.000 0.890 139 E CB 0.344 29.485 29.700 -0.932 0.000 0.891 139 E HN 0.875 nan 8.360 nan 0.000 0.496 140 W N -1.022 120.275 121.300 -0.005 0.000 2.882 140 W HA 0.615 5.275 4.660 0.001 0.000 0.382 140 W C -1.380 175.123 176.519 -0.028 0.000 1.143 140 W CA -0.896 56.435 57.345 -0.023 0.000 1.155 140 W CB 0.223 29.666 29.460 -0.029 0.000 1.466 140 W HN -0.242 nan 8.180 nan 0.000 0.570 141 S N 0.415 116.295 115.700 0.298 0.000 2.779 141 S HA 0.831 5.301 4.470 0.000 0.000 0.293 141 S C -1.034 173.618 174.600 0.086 0.000 1.150 141 S CA -0.177 58.121 58.200 0.164 0.000 1.057 141 S CB 0.126 63.366 63.200 0.068 0.000 1.021 141 S HN 1.860 nan 8.310 nan 0.000 0.485 142 I N 1.690 122.308 120.570 0.080 0.000 2.466 142 I HA 0.640 4.811 4.170 0.000 0.000 0.289 142 I C 0.534 176.630 176.117 -0.036 0.000 1.026 142 I CA -1.099 60.167 61.300 -0.057 0.000 1.078 142 I CB 1.037 38.919 38.000 -0.197 0.000 1.249 142 I HN 0.670 nan 8.210 nan 0.000 0.429 143 N N 2.065 120.733 118.700 -0.053 0.000 2.048 143 N HA -0.071 4.669 4.740 0.000 0.000 0.193 143 N C 0.395 175.889 175.510 -0.027 0.000 1.061 143 N CA 2.173 55.204 53.050 -0.030 0.000 0.849 143 N CB 0.053 38.521 38.487 -0.032 0.000 1.044 143 N HN 0.896 nan 8.380 nan 0.000 0.429 144 D N 0.949 121.323 120.400 -0.043 0.000 2.499 144 D HA 0.205 4.846 4.640 0.000 0.000 0.225 144 D C 1.043 177.310 176.300 -0.055 0.000 1.124 144 D CA -0.224 53.762 54.000 -0.023 0.000 0.938 144 D CB 0.627 41.420 40.800 -0.011 0.000 1.014 144 D HN -0.196 nan 8.370 nan 0.000 0.517 145 V N 3.834 123.716 119.914 -0.055 0.000 2.250 145 V HA -0.360 3.760 4.120 0.000 0.000 0.253 145 V C 2.178 178.269 176.094 -0.005 0.000 1.065 145 V CA 2.015 64.251 62.300 -0.107 0.000 1.039 145 V CB -0.822 30.923 31.823 -0.130 0.000 0.647 145 V HN 0.629 nan 8.190 nan 0.000 0.446 146 N N -0.350 118.441 118.700 0.153 0.000 2.111 146 N HA -0.276 4.464 4.740 0.000 0.000 0.197 146 N C 1.672 177.223 175.510 0.068 0.000 1.011 146 N CA 2.073 55.234 53.050 0.185 0.000 0.880 146 N CB -0.383 38.185 38.487 0.135 0.000 1.031 146 N HN 0.561 nan 8.380 nan 0.000 0.444 147 A N -0.543 122.280 122.820 0.005 0.000 1.854 147 A HA -0.024 4.296 4.320 0.000 0.000 0.214 147 A C 2.409 179.958 177.584 -0.058 0.000 1.192 147 A CA 1.330 53.352 52.037 -0.025 0.000 0.611 147 A CB -0.786 18.191 19.000 -0.038 0.000 0.832 147 A HN 0.135 nan 8.150 nan 0.000 0.442 148 V N 0.286 120.111 119.914 -0.148 0.000 2.343 148 V HA -0.240 3.880 4.120 0.000 0.000 0.247 148 V C 2.815 178.807 176.094 -0.170 0.000 1.051 148 V CA 2.362 64.521 62.300 -0.235 0.000 1.036 148 V CB -0.860 30.614 31.823 -0.582 0.000 0.654 148 V HN 0.564 nan 8.190 nan 0.000 0.451 149 S N -0.558 115.073 115.700 -0.116 0.000 2.359 149 S HA -0.295 4.175 4.470 0.000 0.000 0.224 149 S C 2.028 176.611 174.600 -0.029 0.000 1.035 149 S CA 2.035 60.315 58.200 0.132 0.000 1.018 149 S CB -0.346 63.048 63.200 0.322 0.000 0.876 149 S HN 0.607 nan 8.310 nan 0.000 0.448 150 K N 0.792 121.185 120.400 -0.011 0.000 2.148 150 K HA 0.013 4.334 4.320 0.000 0.000 0.204 150 K C 1.988 178.550 176.600 -0.062 0.000 1.050 150 K CA 0.971 57.239 56.287 -0.032 0.000 0.942 150 K CB -0.191 32.311 32.500 0.004 0.000 0.724 150 K HN 0.318 nan 8.250 nan 0.000 0.446 151 I N 0.794 121.340 120.570 -0.039 0.000 2.202 151 I HA -0.250 3.920 4.170 0.000 0.000 0.242 151 I C 2.471 178.521 176.117 -0.111 0.000 1.091 151 I CA 1.074 62.370 61.300 -0.007 0.000 1.368 151 I CB -0.404 37.661 38.000 0.108 0.000 1.058 151 I HN 0.242 nan 8.210 nan 0.000 0.410 152 A N 1.008 123.702 122.820 -0.209 0.000 1.849 152 A HA -0.279 4.041 4.320 0.000 0.000 0.217 152 A C 2.563 179.784 177.584 -0.604 0.000 1.202 152 A CA 2.380 54.109 52.037 -0.513 0.000 0.629 152 A CB -1.197 17.573 19.000 -0.385 0.000 0.834 152 A HN 0.444 nan 8.150 nan 0.000 0.447 153 A N 0.168 122.505 122.820 -0.805 0.000 1.869 153 A HA -0.304 4.016 4.320 0.000 0.000 0.218 153 A C 1.975 179.490 177.584 -0.116 0.000 1.203 153 A CA 2.126 53.874 52.037 -0.481 0.000 0.638 153 A CB -0.946 17.825 19.000 -0.381 0.000 0.831 153 A HN 0.638 nan 8.150 nan 0.000 0.450 154 N N -0.031 118.624 118.700 -0.076 0.000 2.223 154 N HA -0.093 4.648 4.740 0.000 0.000 0.185 154 N C 1.911 177.397 175.510 -0.041 0.000 1.016 154 N CA 1.365 54.419 53.050 0.007 0.000 0.863 154 N CB -0.420 38.072 38.487 0.009 0.000 0.983 154 N HN 0.537 nan 8.380 nan 0.000 0.429 155 A N 1.011 123.750 122.820 -0.134 0.000 1.855 155 A HA -0.051 4.270 4.320 0.000 0.000 0.215 155 A C 2.570 179.913 177.584 -0.402 0.000 1.191 155 A CA 1.040 52.934 52.037 -0.239 0.000 0.613 155 A CB -0.867 17.989 19.000 -0.238 0.000 0.829 155 A HN 0.060 nan 8.150 nan 0.000 0.442 156 V N 0.782 120.453 119.914 -0.404 0.000 2.252 156 V HA -0.357 3.763 4.120 0.000 0.000 0.249 156 V C 2.381 178.388 176.094 -0.144 0.000 1.056 156 V CA 2.498 64.602 62.300 -0.326 0.000 1.022 156 V CB -1.117 30.645 31.823 -0.102 0.000 0.641 156 V HN 0.795 nan 8.190 nan 0.000 0.445 157 N N -0.367 118.362 118.700 0.049 0.000 2.192 157 N HA -0.165 4.576 4.740 0.000 0.000 0.188 157 N C 1.827 177.351 175.510 0.025 0.000 1.013 157 N CA 1.257 54.408 53.050 0.169 0.000 0.863 157 N CB -0.301 38.346 38.487 0.267 0.000 0.990 157 N HN 0.512 nan 8.380 nan 0.000 0.430 158 G N 0.985 109.805 108.800 0.033 0.000 2.414 158 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 158 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 158 G C 1.388 176.371 174.900 0.138 0.000 1.188 158 G CA 0.404 45.622 45.100 0.197 0.000 0.783 158 G HN 0.202 nan 8.290 nan 0.000 0.537 159 I N 1.006 121.540 120.570 -0.061 0.000 2.194 159 I HA -0.147 4.023 4.170 0.000 0.000 0.246 159 I C 2.921 178.991 176.117 -0.079 0.000 1.093 159 I CA 0.817 62.058 61.300 -0.099 0.000 1.355 159 I CB -1.087 36.760 38.000 -0.255 0.000 1.046 159 I HN 0.026 nan 8.210 nan 0.000 0.413 160 V N 1.175 121.013 119.914 -0.127 0.000 2.223 160 V HA -0.262 3.859 4.120 0.000 0.000 0.244 160 V C 2.648 178.655 176.094 -0.144 0.000 1.045 160 V CA 2.608 64.817 62.300 -0.151 0.000 1.000 160 V CB -1.174 30.523 31.823 -0.210 0.000 0.635 160 V HN 0.581 nan 8.190 nan 0.000 0.445 161 T N -2.689 111.730 114.554 -0.225 0.000 3.055 161 T HA -0.008 4.342 4.350 0.000 0.000 0.265 161 T C 1.079 175.470 174.700 -0.515 0.000 1.111 161 T CA 0.877 62.740 62.100 -0.396 0.000 1.118 161 T CB -0.444 68.090 68.868 -0.557 0.000 0.909 161 T HN 0.386 nan 8.240 nan 0.000 0.501 162 F N 2.332 122.261 119.950 -0.035 0.000 2.684 162 F HA 0.315 4.842 4.527 0.001 0.000 0.298 162 F C 1.519 177.300 175.800 -0.032 0.000 1.120 162 F CA -0.502 57.479 58.000 -0.031 0.000 1.332 162 F CB 0.512 39.491 39.000 -0.035 0.000 0.986 162 F HN 0.296 nan 8.300 nan 0.000 0.524 163 T N -5.977 108.614 114.554 0.063 0.000 3.144 163 T HA 0.143 4.493 4.350 0.000 0.000 0.290 163 T C 0.619 175.321 174.700 0.002 0.000 0.966 163 T CA 0.166 62.288 62.100 0.036 0.000 0.907 163 T CB -1.296 67.583 68.868 0.019 0.000 1.152 163 T HN 0.323 nan 8.240 nan 0.000 0.532 164 H N 0.890 119.949 119.070 -0.019 0.000 4.163 164 H HA 0.552 5.108 4.556 0.000 0.000 0.214 164 H C 0.734 176.055 175.328 -0.011 0.000 1.465 164 H CA 0.734 56.765 56.048 -0.030 0.000 1.517 164 H CB -0.939 28.793 29.762 -0.050 0.000 1.790 164 H HN 0.811 nan 8.280 nan 0.000 0.743 165 E N -0.529 119.668 120.200 -0.005 0.000 3.769 165 E HA 0.022 4.372 4.350 0.000 0.000 0.265 165 E C 0.563 177.164 176.600 0.002 0.000 1.260 165 E CA -0.035 56.367 56.400 0.003 0.000 1.835 165 E CB 0.101 29.810 29.700 0.014 0.000 1.819 165 E HN 0.630 nan 8.360 nan 0.000 0.824 166 Q N 2.548 122.351 119.800 0.004 0.000 2.316 166 Q HA 0.184 4.524 4.340 0.000 0.000 0.215 166 Q C -0.060 175.941 176.000 0.002 0.000 1.020 166 Q CA -0.532 55.274 55.803 0.005 0.000 0.970 166 Q CB 0.142 28.886 28.738 0.010 0.000 1.187 166 Q HN 0.204 nan 8.270 nan 0.000 0.546 167 N N 0.172 118.874 118.700 0.003 0.000 2.454 167 N HA -0.087 4.654 4.740 0.000 0.000 0.254 167 N C 0.684 176.195 175.510 0.002 0.000 1.228 167 N CA -0.155 52.896 53.050 0.002 0.000 0.900 167 N CB 0.789 39.279 38.487 0.004 0.000 1.089 167 N HN 0.744 nan 8.380 nan 0.000 0.449 168 I N 1.791 122.360 120.570 -0.002 0.000 2.264 168 I HA -0.297 3.873 4.170 0.000 0.000 0.248 168 I C 1.488 177.608 176.117 0.005 0.000 1.111 168 I CA 1.351 62.650 61.300 -0.003 0.000 1.382 168 I CB -0.453 37.543 38.000 -0.007 0.000 1.060 168 I HN 0.519 nan 8.210 nan 0.000 0.418 169 N N 0.471 119.177 118.700 0.009 0.000 2.166 169 N HA -0.200 4.540 4.740 0.000 0.000 0.186 169 N C 1.890 177.412 175.510 0.020 0.000 1.019 169 N CA 1.178 54.237 53.050 0.015 0.000 0.856 169 N CB -0.408 38.087 38.487 0.014 0.000 0.993 169 N HN 0.443 nan 8.380 nan 0.000 0.426 170 E N 1.249 121.460 120.200 0.018 0.000 2.152 170 E HA -0.037 4.314 4.350 0.000 0.000 0.192 170 E C 1.741 178.357 176.600 0.026 0.000 0.983 170 E CA 0.469 56.883 56.400 0.023 0.000 0.818 170 E CB 0.177 29.889 29.700 0.020 0.000 0.758 170 E HN 0.352 nan 8.360 nan 0.000 0.467 171 R N 0.064 120.575 120.500 0.017 0.000 2.081 171 R HA -0.055 4.286 4.340 0.000 0.000 0.235 171 R C 2.561 178.875 176.300 0.024 0.000 1.131 171 R CA 1.196 57.304 56.100 0.013 0.000 0.960 171 R CB -0.403 29.893 30.300 -0.006 0.000 0.856 171 R HN 0.213 nan 8.270 nan 0.000 0.436 172 I N 1.536 122.121 120.570 0.026 0.000 2.493 172 I HA -0.231 3.939 4.170 0.000 0.000 0.254 172 I C 3.026 179.185 176.117 0.069 0.000 1.160 172 I CA 1.604 62.931 61.300 0.044 0.000 1.445 172 I CB -0.458 37.565 38.000 0.038 0.000 1.086 172 I HN 0.227 nan 8.210 nan 0.000 0.433 173 K N 1.214 121.650 120.400 0.059 0.000 2.057 173 K HA -0.095 4.225 4.320 0.000 0.000 0.207 173 K C 1.815 178.472 176.600 0.095 0.000 1.049 173 K CA 1.448 57.777 56.287 0.070 0.000 0.931 173 K CB -1.155 31.376 32.500 0.053 0.000 0.714 173 K HN 0.329 nan 8.250 nan 0.000 0.440 174 L N -1.037 120.237 121.223 0.085 0.000 2.044 174 L HA -0.042 4.298 4.340 0.000 0.000 0.205 174 L C 2.903 179.864 176.870 0.150 0.000 1.075 174 L CA 1.470 56.373 54.840 0.104 0.000 0.747 174 L CB -0.420 41.680 42.059 0.069 0.000 0.903 174 L HN 0.403 nan 8.230 nan 0.000 0.435 175 M N 0.594 120.265 119.600 0.119 0.000 2.213 175 M HA -0.166 4.315 4.480 0.000 0.000 0.263 175 M C 1.811 178.268 176.300 0.261 0.000 1.062 175 M CA 1.651 57.041 55.300 0.150 0.000 1.105 175 M CB -0.531 32.107 32.600 0.064 0.000 1.385 175 M HN 0.139 nan 8.290 nan 0.000 0.417 176 N N 0.029 118.879 118.700 0.251 0.000 2.109 176 N HA -0.138 4.603 4.740 0.000 0.000 0.188 176 N C 1.663 177.387 175.510 0.356 0.000 1.034 176 N CA 1.189 54.456 53.050 0.362 0.000 0.846 176 N CB -0.508 38.128 38.487 0.249 0.000 1.010 176 N HN 0.226 nan 8.380 nan 0.000 0.425 177 K N 1.025 121.576 120.400 0.252 0.000 2.044 177 K HA -0.104 4.216 4.320 0.000 0.000 0.210 177 K C 1.914 178.654 176.600 0.233 0.000 1.049 177 K CA 0.920 57.337 56.287 0.216 0.000 0.927 177 K CB -0.866 31.732 32.500 0.164 0.000 0.713 177 K HN 0.146 nan 8.250 nan 0.000 0.443 178 F N 0.608 120.636 119.950 0.129 0.000 2.026 178 F HA -0.228 4.299 4.527 0.000 0.000 0.296 178 F C 2.447 178.350 175.800 0.172 0.000 1.133 178 F CA 2.361 60.436 58.000 0.125 0.000 1.188 178 F CB -1.296 37.744 39.000 0.068 0.000 0.968 178 F HN 0.129 nan 8.300 nan 0.000 0.476 179 S N -0.328 115.433 115.700 0.102 0.000 2.407 179 S HA -0.338 4.132 4.470 0.000 0.000 0.235 179 S C 2.142 176.641 174.600 -0.168 0.000 1.036 179 S CA 1.822 59.985 58.200 -0.061 0.000 1.013 179 S CB -0.723 62.408 63.200 -0.115 0.000 0.820 179 S HN 0.744 nan 8.310 nan 0.000 0.476 180 Q N 0.093 119.935 119.800 0.070 0.000 1.990 180 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 180 Q C 2.196 178.213 176.000 0.029 0.000 0.980 180 Q CA 1.781 57.688 55.803 0.175 0.000 0.832 180 Q CB -0.307 28.605 28.738 0.289 0.000 0.897 180 Q HN 0.653 nan 8.270 nan 0.000 0.427 181 I N 0.393 120.964 120.570 0.001 0.000 2.113 181 I HA -0.319 3.851 4.170 0.000 0.000 0.242 181 I C 2.293 178.338 176.117 -0.119 0.000 1.064 181 I CA 1.565 62.843 61.300 -0.037 0.000 1.320 181 I CB -0.350 37.650 38.000 -0.001 0.000 1.028 181 I HN 0.289 nan 8.210 nan 0.000 0.406 182 F N 0.575 120.266 119.950 -0.432 0.000 2.134 182 F HA -0.258 4.269 4.527 0.000 0.000 0.299 182 F C 2.150 177.716 175.800 -0.390 0.000 1.097 182 F CA 1.428 59.141 58.000 -0.479 0.000 1.264 182 F CB 0.039 38.564 39.000 -0.791 0.000 1.001 182 F HN -0.075 nan 8.300 nan 0.000 0.479 183 L N 0.428 121.503 121.223 -0.247 0.000 2.044 183 L HA -0.207 4.133 4.340 0.000 0.000 0.205 183 L C 2.217 178.969 176.870 -0.197 0.000 1.075 183 L CA 1.631 56.286 54.840 -0.308 0.000 0.747 183 L CB -1.620 40.324 42.059 -0.192 0.000 0.903 183 L HN 0.257 nan 8.230 nan 0.000 0.435 184 N N -0.262 118.374 118.700 -0.105 0.000 2.364 184 N HA -0.155 4.585 4.740 0.000 0.000 0.183 184 N C 1.772 177.204 175.510 -0.130 0.000 1.022 184 N CA 1.004 54.015 53.050 -0.066 0.000 0.883 184 N CB 0.130 38.607 38.487 -0.016 0.000 0.965 184 N HN 0.412 nan 8.380 nan 0.000 0.438 185 G N 1.422 110.085 108.800 -0.229 0.000 2.408 185 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 185 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 185 G C 0.973 175.678 174.900 -0.325 0.000 1.150 185 G CA 0.153 45.078 45.100 -0.292 0.000 0.776 185 G HN 0.172 nan 8.290 nan 0.000 0.542 186 L N 0.215 121.196 121.223 -0.404 0.000 2.464 186 L HA 0.518 4.858 4.340 0.000 0.000 0.264 186 L C 0.524 177.310 176.870 -0.140 0.000 1.199 186 L CA -0.197 54.443 54.840 -0.335 0.000 0.818 186 L CB 1.227 43.005 42.059 -0.467 0.000 1.102 186 L HN 0.216 nan 8.230 nan 0.000 0.473 187 S N 0.000 115.658 115.700 -0.070 0.000 2.498 187 S HA 0.000 4.470 4.470 0.000 0.000 0.327 187 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 187 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517