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 2gtl_1_C DATA FIRST_RESID 3 DATA SEQUENCE HEHCcSEEDH RIVQKQWDIL WRDTESSKIK IGFGRLLLTK LAKDIPEVND DATA SEQUENCE LFKRVDIEHA EGPKFSAHAL RILNGLDLAI NLLDDPPALD AALDHLAHQH DATA SEQUENCE EVREGVQKAH FKKFGEILAT GLPQVLDDYD ALAWKScLKG ILTKISSRL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.314 175.328 -0.023 0.000 0.993 3 H CA 0.000 56.058 56.048 0.016 0.000 1.023 3 H CB 0.000 29.765 29.762 0.005 0.000 1.292 4 E N -0.129 120.015 120.200 -0.094 0.000 2.526 4 E HA 0.093 4.443 4.350 0.000 0.000 0.208 4 E C 0.276 176.728 176.600 -0.247 0.000 0.997 4 E CA -0.077 56.217 56.400 -0.176 0.000 0.961 4 E CB 0.089 29.650 29.700 -0.232 0.000 1.030 4 E HN 0.723 nan 8.360 nan 0.000 0.483 5 H N -0.027 119.042 119.070 -0.003 0.000 2.529 5 H HA 0.227 4.783 4.556 -0.000 0.000 0.277 5 H C -0.239 175.084 175.328 -0.007 0.000 1.004 5 H CA -0.390 55.654 56.048 -0.007 0.000 1.167 5 H CB 0.201 29.957 29.762 -0.009 0.000 1.445 5 H HN 0.164 nan 8.280 nan 0.000 0.554 6 C N 1.109 120.453 119.300 0.073 0.000 2.415 6 C HA 0.163 4.623 4.460 0.000 0.000 0.369 6 C C 1.114 176.124 174.990 0.033 0.000 1.279 6 C CA -0.267 58.781 59.018 0.050 0.000 1.886 6 C CB -1.017 26.746 27.740 0.038 0.000 2.468 6 C HN 0.855 nan 8.230 nan 0.000 0.553 7 c N 5.413 124.028 118.600 0.025 0.000 3.630 7 c HA -0.092 4.478 4.570 0.000 0.000 0.297 7 c C 0.900 175.019 174.090 0.049 0.000 1.219 7 c CA 0.760 57.102 56.329 0.023 0.000 2.284 7 c CB -2.674 39.851 42.510 0.025 0.000 1.430 7 c HN 1.154 nan 8.230 nan 0.000 0.573 8 S N 2.043 117.741 115.700 -0.003 0.000 2.661 8 S HA 0.453 4.923 4.470 0.000 0.000 0.265 8 S C 1.227 175.697 174.600 -0.216 0.000 1.225 8 S CA 0.255 58.433 58.200 -0.036 0.000 0.986 8 S CB 0.824 64.010 63.200 -0.023 0.000 1.008 8 S HN 0.687 nan 8.310 nan 0.000 0.565 9 E N 0.867 120.917 120.200 -0.250 0.000 2.065 9 E HA -0.191 4.159 4.350 0.000 0.000 0.201 9 E C 2.011 178.238 176.600 -0.621 0.000 1.016 9 E CA 1.598 57.673 56.400 -0.542 0.000 0.818 9 E CB -0.357 29.224 29.700 -0.197 0.000 0.749 9 E HN 0.670 nan 8.360 nan 0.000 0.453 10 E N 0.812 120.831 120.200 -0.301 0.000 2.058 10 E HA -0.176 4.174 4.350 0.000 0.000 0.194 10 E C 1.842 178.295 176.600 -0.245 0.000 0.997 10 E CA 0.846 57.113 56.400 -0.221 0.000 0.801 10 E CB -0.325 29.301 29.700 -0.124 0.000 0.746 10 E HN 0.232 nan 8.360 nan 0.000 0.450 11 D N 0.217 120.485 120.400 -0.219 0.000 2.205 11 D HA -0.202 4.438 4.640 0.000 0.000 0.190 11 D C 1.943 178.122 176.300 -0.202 0.000 1.002 11 D CA 1.813 55.709 54.000 -0.173 0.000 0.848 11 D CB -0.700 40.034 40.800 -0.109 0.000 0.975 11 D HN 0.551 nan 8.370 nan 0.000 0.449 12 H N 0.089 119.069 119.070 -0.150 0.000 2.428 12 H HA 0.067 4.623 4.556 -0.000 0.000 0.296 12 H C 2.168 177.398 175.328 -0.164 0.000 1.062 12 H CA 0.995 56.925 56.048 -0.198 0.000 1.350 12 H CB -0.213 29.454 29.762 -0.159 0.000 1.403 12 H HN 0.063 nan 8.280 nan 0.000 0.533 13 R N 0.764 121.129 120.500 -0.224 0.000 2.117 13 R HA -0.124 4.216 4.340 0.000 0.000 0.243 13 R C 2.115 178.382 176.300 -0.055 0.000 1.143 13 R CA 1.462 57.526 56.100 -0.060 0.000 0.968 13 R CB 0.017 30.235 30.300 -0.137 0.000 0.863 13 R HN 0.270 nan 8.270 nan 0.000 0.444 14 I N 0.266 120.770 120.570 -0.111 0.000 2.133 14 I HA -0.223 3.947 4.170 0.000 0.000 0.238 14 I C 2.484 178.529 176.117 -0.121 0.000 1.074 14 I CA 0.994 62.239 61.300 -0.091 0.000 1.342 14 I CB -1.191 36.745 38.000 -0.106 0.000 1.053 14 I HN 0.040 nan 8.210 nan 0.000 0.404 15 V N 1.024 120.749 119.914 -0.315 0.000 2.231 15 V HA -0.365 3.755 4.120 0.000 0.000 0.250 15 V C 2.634 178.580 176.094 -0.247 0.000 1.058 15 V CA 2.049 63.954 62.300 -0.659 0.000 1.022 15 V CB -0.983 30.244 31.823 -0.994 0.000 0.640 15 V HN 0.484 nan 8.190 nan 0.000 0.445 16 Q N -0.482 119.245 119.800 -0.121 0.000 2.096 16 Q HA -0.317 4.023 4.340 0.000 0.000 0.208 16 Q C 2.458 178.526 176.000 0.113 0.000 0.993 16 Q CA 2.250 58.077 55.803 0.039 0.000 0.862 16 Q CB -0.332 28.439 28.738 0.056 0.000 0.915 16 Q HN 0.608 nan 8.270 nan 0.000 0.416 17 K N 0.723 121.163 120.400 0.067 0.000 2.032 17 K HA -0.224 4.096 4.320 0.000 0.000 0.209 17 K C 2.015 178.673 176.600 0.097 0.000 1.048 17 K CA 1.639 57.967 56.287 0.068 0.000 0.927 17 K CB 0.035 32.559 32.500 0.040 0.000 0.712 17 K HN 0.262 nan 8.250 nan 0.000 0.441 18 Q N -0.675 119.227 119.800 0.169 0.000 2.167 18 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 18 Q C 1.828 178.000 176.000 0.286 0.000 0.970 18 Q CA 1.208 57.163 55.803 0.254 0.000 0.855 18 Q CB -0.186 28.827 28.738 0.458 0.000 0.911 18 Q HN 0.561 nan 8.270 nan 0.000 0.438 19 W N 1.698 123.103 121.300 0.175 0.000 2.595 19 W HA -0.137 4.523 4.660 -0.000 0.000 0.257 19 W C 0.082 176.419 176.519 -0.304 0.000 1.267 19 W CA 1.157 58.539 57.345 0.062 0.000 1.300 19 W CB 0.226 29.808 29.460 0.204 0.000 1.120 19 W HN 0.202 nan 8.180 nan 0.000 0.618 20 D N 0.610 120.918 120.400 -0.153 0.000 2.234 20 D HA -0.100 4.540 4.640 0.000 0.000 0.205 20 D C 2.177 178.255 176.300 -0.371 0.000 0.962 20 D CA 1.099 54.921 54.000 -0.297 0.000 0.855 20 D CB -0.235 40.540 40.800 -0.043 0.000 0.951 20 D HN 0.078 nan 8.370 nan 0.000 0.500 21 I N 0.449 120.851 120.570 -0.281 0.000 2.399 21 I HA -0.286 3.884 4.170 0.000 0.000 0.254 21 I C 2.008 177.900 176.117 -0.374 0.000 1.146 21 I CA 0.731 61.887 61.300 -0.239 0.000 1.412 21 I CB -0.222 37.677 38.000 -0.170 0.000 1.076 21 I HN 0.160 nan 8.210 nan 0.000 0.432 22 L N -0.518 120.266 121.223 -0.732 0.000 2.005 22 L HA -0.141 4.199 4.340 0.000 0.000 0.207 22 L C 1.476 178.083 176.870 -0.439 0.000 1.072 22 L CA 1.534 55.803 54.840 -0.951 0.000 0.744 22 L CB -0.398 40.377 42.059 -2.140 0.000 0.895 22 L HN 0.366 nan 8.230 nan 0.000 0.433 23 W N -0.034 121.111 121.300 -0.258 0.000 3.430 23 W HA 0.119 4.779 4.660 -0.000 0.000 0.383 23 W C 1.829 178.287 176.519 -0.102 0.000 1.129 23 W CA -0.965 56.278 57.345 -0.170 0.000 1.805 23 W CB -0.225 29.143 29.460 -0.153 0.000 0.966 23 W HN 0.043 nan 8.180 nan 0.000 0.797 24 R N 1.105 121.647 120.500 0.070 0.000 2.090 24 R HA -0.070 4.270 4.340 0.000 0.000 0.228 24 R C 0.496 176.824 176.300 0.047 0.000 1.110 24 R CA 0.972 57.094 56.100 0.036 0.000 0.973 24 R CB -0.449 29.842 30.300 -0.014 0.000 0.869 24 R HN 0.288 nan 8.270 nan 0.000 0.440 25 D N -0.216 120.217 120.400 0.055 0.000 2.175 25 D HA -0.010 4.630 4.640 0.000 0.000 0.248 25 D C 0.926 177.251 176.300 0.041 0.000 1.047 25 D CA -0.290 53.733 54.000 0.038 0.000 0.883 25 D CB 1.334 42.148 40.800 0.023 0.000 1.180 25 D HN -0.050 nan 8.370 nan 0.000 0.438 26 T N -1.061 113.505 114.554 0.019 0.000 2.869 26 T HA -0.196 4.154 4.350 0.000 0.000 0.270 26 T C 0.744 175.436 174.700 -0.013 0.000 1.082 26 T CA 0.792 62.894 62.100 0.003 0.000 1.123 26 T CB -0.290 68.577 68.868 -0.002 0.000 0.856 26 T HN 0.388 nan 8.240 nan 0.000 0.499 27 E N 2.180 122.377 120.200 -0.005 0.000 2.545 27 E HA 0.151 4.501 4.350 0.000 0.000 0.271 27 E C 1.770 178.351 176.600 -0.031 0.000 1.508 27 E CA 0.256 56.646 56.400 -0.017 0.000 1.774 27 E CB -0.091 29.606 29.700 -0.005 0.000 1.460 27 E HN 0.832 nan 8.360 nan 0.000 0.449 28 S N -0.191 115.464 115.700 -0.075 0.000 2.370 28 S HA -0.257 4.213 4.470 0.000 0.000 0.226 28 S C 2.125 176.601 174.600 -0.207 0.000 1.033 28 S CA 1.564 59.650 58.200 -0.189 0.000 1.011 28 S CB -0.327 62.653 63.200 -0.368 0.000 0.852 28 S HN 0.364 nan 8.310 nan 0.000 0.457 29 S N 2.817 118.427 115.700 -0.150 0.000 2.359 29 S HA -0.231 4.239 4.470 0.000 0.000 0.222 29 S C 1.865 176.425 174.600 -0.067 0.000 1.038 29 S CA 1.589 59.721 58.200 -0.114 0.000 1.051 29 S CB -0.833 62.320 63.200 -0.079 0.000 0.944 29 S HN 0.468 nan 8.310 nan 0.000 0.433 30 K N 1.414 121.792 120.400 -0.036 0.000 2.074 30 K HA 0.026 4.346 4.320 0.000 0.000 0.209 30 K C 1.879 178.491 176.600 0.021 0.000 1.048 30 K CA 1.747 58.032 56.287 -0.004 0.000 0.926 30 K CB -0.752 31.750 32.500 0.004 0.000 0.713 30 K HN 0.635 nan 8.250 nan 0.000 0.444 31 I N 0.127 120.711 120.570 0.023 0.000 2.130 31 I HA -0.290 3.880 4.170 0.000 0.000 0.234 31 I C 2.141 178.329 176.117 0.119 0.000 1.067 31 I CA 1.254 62.606 61.300 0.086 0.000 1.339 31 I CB -0.342 37.749 38.000 0.152 0.000 1.073 31 I HN 0.122 nan 8.210 nan 0.000 0.405 32 K N 0.830 121.238 120.400 0.014 0.000 2.097 32 K HA -0.254 4.066 4.320 0.000 0.000 0.214 32 K C 1.986 178.638 176.600 0.086 0.000 1.052 32 K CA 1.900 58.209 56.287 0.036 0.000 0.932 32 K CB -0.420 31.972 32.500 -0.180 0.000 0.716 32 K HN 0.306 nan 8.250 nan 0.000 0.455 33 I N 0.259 120.837 120.570 0.013 0.000 2.058 33 I HA -0.251 3.919 4.170 0.000 0.000 0.235 33 I C 2.595 178.739 176.117 0.046 0.000 1.053 33 I CA 1.631 62.927 61.300 -0.006 0.000 1.313 33 I CB -1.012 36.978 38.000 -0.017 0.000 1.039 33 I HN 0.364 nan 8.210 nan 0.000 0.396 34 G N 0.605 109.453 108.800 0.080 0.000 2.556 34 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 34 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 34 G C 1.613 176.605 174.900 0.152 0.000 1.156 34 G CA 1.073 46.236 45.100 0.106 0.000 0.766 34 G HN 0.288 nan 8.290 nan 0.000 0.583 35 F N 2.265 122.241 119.950 0.044 0.000 2.075 35 F HA 0.057 4.584 4.527 0.000 0.000 0.297 35 F C 2.711 178.553 175.800 0.070 0.000 1.113 35 F CA 1.665 59.702 58.000 0.062 0.000 1.218 35 F CB -0.735 38.327 39.000 0.103 0.000 0.984 35 F HN 0.124 nan 8.300 nan 0.000 0.472 36 G N 0.311 109.147 108.800 0.061 0.000 2.422 36 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 36 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 36 G C 1.930 176.778 174.900 -0.087 0.000 1.146 36 G CA 0.741 45.811 45.100 -0.050 0.000 0.769 36 G HN 0.304 nan 8.290 nan 0.000 0.547 37 R N 0.312 120.786 120.500 -0.044 0.000 2.082 37 R HA -0.024 4.316 4.340 0.000 0.000 0.234 37 R C 2.538 178.894 176.300 0.095 0.000 1.136 37 R CA 1.669 57.807 56.100 0.062 0.000 0.935 37 R CB -0.780 29.587 30.300 0.111 0.000 0.842 37 R HN 0.416 nan 8.270 nan 0.000 0.430 38 L N 1.161 122.391 121.223 0.012 0.000 2.013 38 L HA -0.215 4.125 4.340 0.000 0.000 0.212 38 L C 2.497 179.320 176.870 -0.078 0.000 1.073 38 L CA 1.499 56.322 54.840 -0.028 0.000 0.753 38 L CB -0.377 41.647 42.059 -0.060 0.000 0.890 38 L HN 0.293 nan 8.230 nan 0.000 0.432 39 L N -0.487 120.612 121.223 -0.206 0.000 2.013 39 L HA -0.302 4.038 4.340 0.000 0.000 0.212 39 L C 2.596 179.504 176.870 0.064 0.000 1.073 39 L CA 1.638 56.359 54.840 -0.199 0.000 0.753 39 L CB -0.589 41.286 42.059 -0.306 0.000 0.890 39 L HN 0.383 nan 8.230 nan 0.000 0.432 40 L N -1.282 120.041 121.223 0.167 0.000 2.056 40 L HA -0.168 4.172 4.340 0.000 0.000 0.207 40 L C 2.631 179.649 176.870 0.247 0.000 1.078 40 L CA 1.309 56.325 54.840 0.293 0.000 0.749 40 L CB -0.867 41.359 42.059 0.279 0.000 0.901 40 L HN 0.258 nan 8.230 nan 0.000 0.433 41 T N -0.277 114.386 114.554 0.182 0.000 2.607 41 T HA -0.275 4.075 4.350 0.000 0.000 0.267 41 T C 1.881 176.625 174.700 0.073 0.000 1.049 41 T CA 1.865 64.028 62.100 0.105 0.000 1.162 41 T CB -0.216 68.693 68.868 0.069 0.000 0.863 41 T HN 0.052 nan 8.240 nan 0.000 0.424 42 K N 0.958 121.385 120.400 0.044 0.000 2.360 42 K HA -0.035 4.285 4.320 0.000 0.000 0.201 42 K C 1.826 178.453 176.600 0.044 0.000 1.046 42 K CA 0.717 57.015 56.287 0.018 0.000 0.940 42 K CB -0.568 31.915 32.500 -0.029 0.000 0.748 42 K HN 0.272 nan 8.250 nan 0.000 0.465 43 L N -0.388 120.894 121.223 0.099 0.000 2.084 43 L HA 0.220 4.560 4.340 0.000 0.000 0.202 43 L C 2.019 178.945 176.870 0.094 0.000 1.074 43 L CA 1.851 56.769 54.840 0.130 0.000 0.757 43 L CB -1.014 41.191 42.059 0.244 0.000 0.918 43 L HN 0.121 nan 8.230 nan 0.000 0.444 44 A N -0.439 122.443 122.820 0.103 0.000 2.024 44 A HA -0.253 4.067 4.320 0.000 0.000 0.220 44 A C 2.296 179.902 177.584 0.037 0.000 1.164 44 A CA 1.898 53.971 52.037 0.060 0.000 0.643 44 A CB -0.593 18.448 19.000 0.070 0.000 0.806 44 A HN 0.492 nan 8.150 nan 0.000 0.451 45 K N 0.206 120.628 120.400 0.038 0.000 2.001 45 K HA -0.146 4.174 4.320 0.000 0.000 0.208 45 K C 1.083 177.698 176.600 0.026 0.000 1.048 45 K CA 1.963 58.264 56.287 0.023 0.000 0.932 45 K CB -0.225 32.285 32.500 0.018 0.000 0.715 45 K HN 0.321 nan 8.250 nan 0.000 0.437 46 D N -0.527 119.894 120.400 0.036 0.000 2.277 46 D HA 0.095 4.735 4.640 0.000 0.000 0.208 46 D C -0.102 176.231 176.300 0.054 0.000 0.962 46 D CA 0.838 54.863 54.000 0.041 0.000 0.865 46 D CB 0.438 41.265 40.800 0.045 0.000 0.939 46 D HN 0.231 nan 8.370 nan 0.000 0.510 47 I N 1.431 122.037 120.570 0.059 0.000 2.576 47 I HA 0.086 4.256 4.170 0.000 0.000 0.279 47 I C -1.888 174.254 176.117 0.041 0.000 1.114 47 I CA -1.438 59.907 61.300 0.073 0.000 1.076 47 I CB 3.032 41.115 38.000 0.139 0.000 1.212 47 I HN -0.270 nan 8.210 nan 0.000 0.472 48 P HA -0.194 nan 4.420 nan 0.000 0.218 48 P C 1.005 178.305 177.300 -0.000 0.000 1.149 48 P CA 1.363 64.470 63.100 0.011 0.000 0.817 48 P CB 0.121 31.828 31.700 0.012 0.000 0.785 49 E N 0.090 120.307 120.200 0.028 0.000 2.448 49 E HA -0.090 4.260 4.350 0.000 0.000 0.203 49 E C 1.553 178.133 176.600 -0.034 0.000 1.046 49 E CA 0.594 57.012 56.400 0.029 0.000 0.871 49 E CB -0.879 28.875 29.700 0.090 0.000 0.790 49 E HN 0.089 nan 8.360 nan 0.000 0.545 50 V N 1.598 121.446 119.914 -0.109 0.000 2.446 50 V HA -0.206 3.914 4.120 0.000 0.000 0.244 50 V C 2.182 178.152 176.094 -0.207 0.000 1.039 50 V CA 1.443 63.569 62.300 -0.290 0.000 1.045 50 V CB -0.621 31.017 31.823 -0.309 0.000 0.681 50 V HN 0.389 nan 8.190 nan 0.000 0.459 51 N N 0.682 119.337 118.700 -0.075 0.000 2.133 51 N HA -0.233 4.507 4.740 0.000 0.000 0.193 51 N C 1.423 176.913 175.510 -0.033 0.000 1.012 51 N CA 1.959 54.996 53.050 -0.023 0.000 0.871 51 N CB -0.202 38.273 38.487 -0.019 0.000 1.011 51 N HN 0.489 nan 8.380 nan 0.000 0.435 52 D N 0.244 120.611 120.400 -0.056 0.000 2.224 52 D HA 0.005 4.645 4.640 0.000 0.000 0.205 52 D C 2.122 178.384 176.300 -0.064 0.000 0.965 52 D CA 0.261 54.235 54.000 -0.044 0.000 0.852 52 D CB -0.066 40.715 40.800 -0.032 0.000 0.947 52 D HN 0.299 nan 8.370 nan 0.000 0.494 53 L N -0.822 120.311 121.223 -0.150 0.000 2.072 53 L HA 0.000 4.340 4.340 0.000 0.000 0.205 53 L C 1.785 178.583 176.870 -0.121 0.000 1.079 53 L CA 0.800 55.513 54.840 -0.212 0.000 0.752 53 L CB -0.359 41.441 42.059 -0.432 0.000 0.906 53 L HN -0.034 nan 8.230 nan 0.000 0.436 54 F N 0.076 119.982 119.950 -0.072 0.000 2.731 54 F HA 0.010 4.537 4.527 -0.000 0.000 0.304 54 F C 2.260 178.003 175.800 -0.096 0.000 1.133 54 F CA -0.179 57.762 58.000 -0.099 0.000 1.380 54 F CB -0.009 38.957 39.000 -0.056 0.000 1.079 54 F HN 0.027 nan 8.300 nan 0.000 0.550 55 K N 1.044 121.493 120.400 0.080 0.000 2.057 55 K HA -0.213 4.107 4.320 0.000 0.000 0.207 55 K C 2.484 179.100 176.600 0.027 0.000 1.049 55 K CA 0.971 57.275 56.287 0.029 0.000 0.931 55 K CB -0.091 32.413 32.500 0.007 0.000 0.714 55 K HN 0.026 nan 8.250 nan 0.000 0.440 56 R N 1.111 121.630 120.500 0.031 0.000 2.139 56 R HA -0.113 4.227 4.340 0.000 0.000 0.243 56 R C 1.491 177.803 176.300 0.020 0.000 1.145 56 R CA 1.810 57.922 56.100 0.021 0.000 0.976 56 R CB -0.351 29.961 30.300 0.021 0.000 0.866 56 R HN 0.303 nan 8.270 nan 0.000 0.449 57 V N -1.330 118.598 119.914 0.024 0.000 3.249 57 V HA 0.190 4.310 4.120 0.000 0.000 0.338 57 V C -0.216 175.930 176.094 0.086 0.000 1.363 57 V CA 0.368 62.689 62.300 0.034 0.000 1.205 57 V CB -0.401 31.381 31.823 -0.068 0.000 1.164 57 V HN 0.263 nan 8.190 nan 0.000 0.458 58 D N 0.113 120.532 120.400 0.031 0.000 2.697 58 D HA -0.293 4.347 4.640 0.000 0.000 0.238 58 D C 0.609 176.861 176.300 -0.081 0.000 1.152 58 D CA 1.050 55.054 54.000 0.007 0.000 0.666 58 D CB -1.223 39.581 40.800 0.007 0.000 1.037 58 D HN 0.677 nan 8.370 nan 0.000 0.423 59 I N -0.306 120.127 120.570 -0.228 0.000 2.756 59 I HA -0.176 3.994 4.170 0.000 0.000 0.262 59 I C 1.984 177.811 176.117 -0.483 0.000 1.225 59 I CA 1.295 62.143 61.300 -0.753 0.000 1.472 59 I CB -0.020 37.688 38.000 -0.487 0.000 1.094 59 I HN 0.370 nan 8.210 nan 0.000 0.454 60 E N 0.198 120.292 120.200 -0.177 0.000 2.118 60 E HA -0.253 4.097 4.350 0.000 0.000 0.195 60 E C 0.069 176.598 176.600 -0.119 0.000 0.992 60 E CA 1.109 57.455 56.400 -0.091 0.000 0.804 60 E CB 0.026 29.752 29.700 0.043 0.000 0.741 60 E HN 0.579 nan 8.360 nan 0.000 0.458 61 H N -0.867 118.109 119.070 -0.157 0.000 2.628 61 H HA 0.330 4.886 4.556 -0.000 0.000 0.250 61 H C 0.564 175.844 175.328 -0.079 0.000 1.442 61 H CA 0.197 56.193 56.048 -0.085 0.000 1.282 61 H CB 1.154 30.900 29.762 -0.027 0.000 1.487 61 H HN 0.201 nan 8.280 nan 0.000 0.544 62 A N 2.690 125.477 122.820 -0.055 0.000 1.903 62 A HA -0.252 4.068 4.320 0.000 0.000 0.219 62 A C 2.172 179.911 177.584 0.258 0.000 1.191 62 A CA 2.048 54.121 52.037 0.060 0.000 0.638 62 A CB -0.073 18.949 19.000 0.035 0.000 0.823 62 A HN 0.727 nan 8.150 nan 0.000 0.451 63 E N 0.646 120.940 120.200 0.156 0.000 2.481 63 E HA 0.099 4.449 4.350 0.000 0.000 0.195 63 E C 0.946 177.636 176.600 0.149 0.000 1.047 63 E CA 0.484 56.968 56.400 0.141 0.000 0.867 63 E CB -1.105 28.649 29.700 0.090 0.000 0.858 63 E HN 0.390 nan 8.360 nan 0.000 0.513 64 G N 3.861 112.777 108.800 0.193 0.000 2.313 64 G HA2 0.116 4.076 3.960 0.000 0.000 0.250 64 G HA3 0.116 4.076 3.960 0.000 0.000 0.250 64 G C -1.261 173.717 174.900 0.131 0.000 1.281 64 G CA -0.774 44.417 45.100 0.151 0.000 0.917 64 G HN 0.005 nan 8.290 nan 0.000 0.501 65 P HA -0.237 nan 4.420 nan 0.000 0.218 65 P C 1.664 179.005 177.300 0.067 0.000 1.154 65 P CA 1.111 64.244 63.100 0.055 0.000 0.872 65 P CB 0.261 31.978 31.700 0.027 0.000 0.790 66 K N -1.027 119.415 120.400 0.070 0.000 2.052 66 K HA -0.190 4.130 4.320 0.000 0.000 0.215 66 K C 2.147 178.837 176.600 0.149 0.000 1.053 66 K CA 1.428 57.764 56.287 0.081 0.000 0.934 66 K CB -1.174 31.361 32.500 0.059 0.000 0.717 66 K HN 0.209 nan 8.250 nan 0.000 0.450 67 F N 1.530 121.484 119.950 0.008 0.000 2.187 67 F HA -0.061 4.466 4.527 0.000 0.000 0.295 67 F C 2.420 178.244 175.800 0.040 0.000 1.091 67 F CA 0.927 58.935 58.000 0.013 0.000 1.308 67 F CB -0.385 38.616 39.000 0.001 0.000 1.030 67 F HN -0.079 nan 8.300 nan 0.000 0.487 68 S N 0.559 116.292 115.700 0.054 0.000 2.374 68 S HA -0.276 4.194 4.470 0.000 0.000 0.227 68 S C 2.325 176.857 174.600 -0.113 0.000 1.037 68 S CA 1.294 59.458 58.200 -0.059 0.000 1.024 68 S CB -0.945 62.265 63.200 0.017 0.000 0.861 68 S HN 0.524 nan 8.310 nan 0.000 0.456 69 A N 1.194 123.984 122.820 -0.051 0.000 1.851 69 A HA -0.219 4.101 4.320 0.000 0.000 0.216 69 A C 1.858 179.383 177.584 -0.099 0.000 1.195 69 A CA 2.318 54.323 52.037 -0.052 0.000 0.622 69 A CB -1.288 17.707 19.000 -0.007 0.000 0.831 69 A HN 0.657 nan 8.150 nan 0.000 0.444 70 H N 0.124 119.070 119.070 -0.207 0.000 2.289 70 H HA -0.107 4.449 4.556 0.000 0.000 0.296 70 H C 2.172 177.276 175.328 -0.374 0.000 1.091 70 H CA 2.479 58.361 56.048 -0.278 0.000 1.274 70 H CB -0.455 29.106 29.762 -0.336 0.000 1.364 70 H HN 0.406 nan 8.280 nan 0.000 0.490 71 A N 0.791 123.267 122.820 -0.574 0.000 1.940 71 A HA -0.221 4.099 4.320 0.000 0.000 0.221 71 A C 2.643 180.031 177.584 -0.327 0.000 1.190 71 A CA 2.022 53.737 52.037 -0.538 0.000 0.647 71 A CB -1.076 17.657 19.000 -0.446 0.000 0.821 71 A HN 0.507 nan 8.150 nan 0.000 0.457 72 L N -1.936 119.143 121.223 -0.240 0.000 1.973 72 L HA -0.201 4.139 4.340 0.000 0.000 0.208 72 L C 2.783 179.559 176.870 -0.156 0.000 1.073 72 L CA 1.811 56.558 54.840 -0.155 0.000 0.746 72 L CB -0.646 41.341 42.059 -0.121 0.000 0.891 72 L HN 0.305 nan 8.230 nan 0.000 0.433 73 R N -0.023 120.369 120.500 -0.181 0.000 2.159 73 R HA -0.274 4.066 4.340 0.000 0.000 0.249 73 R C 2.214 178.422 176.300 -0.153 0.000 1.136 73 R CA 2.420 58.432 56.100 -0.147 0.000 0.951 73 R CB -0.715 29.500 30.300 -0.142 0.000 0.876 73 R HN 0.417 nan 8.270 nan 0.000 0.440 74 I N -0.143 120.245 120.570 -0.303 0.000 2.090 74 I HA -0.267 3.903 4.170 0.000 0.000 0.236 74 I C 1.995 178.087 176.117 -0.042 0.000 1.064 74 I CA 1.439 62.616 61.300 -0.206 0.000 1.324 74 I CB -0.256 37.534 38.000 -0.350 0.000 1.044 74 I HN 0.232 nan 8.210 nan 0.000 0.399 75 L N 1.519 122.733 121.223 -0.015 0.000 2.051 75 L HA -0.311 4.029 4.340 0.000 0.000 0.214 75 L C 2.136 179.129 176.870 0.205 0.000 1.076 75 L CA 2.554 57.496 54.840 0.169 0.000 0.758 75 L CB -1.704 40.462 42.059 0.178 0.000 0.890 75 L HN 0.468 nan 8.230 nan 0.000 0.433 76 N N -0.395 118.356 118.700 0.085 0.000 2.309 76 N HA -0.096 4.644 4.740 0.000 0.000 0.182 76 N C 1.812 177.382 175.510 0.099 0.000 1.018 76 N CA 1.171 54.271 53.050 0.084 0.000 0.876 76 N CB -0.131 38.356 38.487 0.000 0.000 0.972 76 N HN 0.412 nan 8.380 nan 0.000 0.434 77 G N 0.231 109.075 108.800 0.073 0.000 2.394 77 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 77 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 77 G C 1.366 176.313 174.900 0.079 0.000 1.165 77 G CA 0.587 45.731 45.100 0.074 0.000 0.784 77 G HN 0.324 nan 8.290 nan 0.000 0.535 78 L N 1.092 122.372 121.223 0.094 0.000 2.079 78 L HA -0.069 4.271 4.340 0.000 0.000 0.210 78 L C 2.140 179.007 176.870 -0.005 0.000 1.081 78 L CA 2.467 57.338 54.840 0.052 0.000 0.752 78 L CB -0.568 41.550 42.059 0.098 0.000 0.896 78 L HN 0.206 nan 8.230 nan 0.000 0.433 79 D N -0.685 119.811 120.400 0.161 0.000 2.088 79 D HA -0.246 4.394 4.640 0.000 0.000 0.191 79 D C 2.216 178.592 176.300 0.126 0.000 0.992 79 D CA 1.789 55.956 54.000 0.279 0.000 0.831 79 D CB -0.368 40.700 40.800 0.447 0.000 0.973 79 D HN 0.306 nan 8.370 nan 0.000 0.447 80 L N 0.818 122.103 121.223 0.104 0.000 2.010 80 L HA -0.238 4.102 4.340 0.000 0.000 0.219 80 L C 2.244 179.125 176.870 0.018 0.000 1.077 80 L CA 2.858 57.735 54.840 0.061 0.000 0.773 80 L CB -1.231 40.860 42.059 0.054 0.000 0.892 80 L HN 0.102 nan 8.230 nan 0.000 0.436 81 A N -0.145 122.675 122.820 0.001 0.000 1.859 81 A HA -0.259 4.061 4.320 0.000 0.000 0.217 81 A C 2.275 179.808 177.584 -0.085 0.000 1.198 81 A CA 2.559 54.576 52.037 -0.033 0.000 0.629 81 A CB -1.117 17.866 19.000 -0.027 0.000 0.830 81 A HN 0.577 nan 8.150 nan 0.000 0.446 82 I N -0.060 120.427 120.570 -0.138 0.000 2.163 82 I HA -0.284 3.886 4.170 0.000 0.000 0.243 82 I C 1.826 177.876 176.117 -0.112 0.000 1.085 82 I CA 1.456 62.634 61.300 -0.203 0.000 1.347 82 I CB -0.564 37.198 38.000 -0.396 0.000 1.044 82 I HN 0.325 nan 8.210 nan 0.000 0.408 83 N N 0.681 119.368 118.700 -0.020 0.000 2.573 83 N HA -0.036 4.704 4.740 0.000 0.000 0.187 83 N C 1.347 176.841 175.510 -0.026 0.000 1.107 83 N CA 0.894 53.957 53.050 0.021 0.000 0.918 83 N CB 0.162 38.705 38.487 0.093 0.000 0.966 83 N HN 0.417 nan 8.380 nan 0.000 0.448 84 L N 0.096 121.282 121.223 -0.062 0.000 2.808 84 L HA 0.218 4.558 4.340 0.000 0.000 0.246 84 L C 1.586 178.369 176.870 -0.145 0.000 1.153 84 L CA 0.007 54.802 54.840 -0.076 0.000 0.956 84 L CB 0.176 42.206 42.059 -0.047 0.000 1.270 84 L HN 0.027 nan 8.230 nan 0.000 0.528 85 L N -0.025 121.064 121.223 -0.224 0.000 2.187 85 L HA -0.177 4.163 4.340 0.000 0.000 0.213 85 L C 0.985 177.499 176.870 -0.593 0.000 1.100 85 L CA 1.117 55.714 54.840 -0.404 0.000 0.765 85 L CB -0.147 41.611 42.059 -0.502 0.000 0.904 85 L HN 0.241 nan 8.230 nan 0.000 0.437 86 D N 0.328 120.482 120.400 -0.410 0.000 2.943 86 D HA 0.073 4.713 4.640 0.000 0.000 0.249 86 D C -0.510 175.729 176.300 -0.102 0.000 1.231 86 D CA 0.221 54.076 54.000 -0.242 0.000 0.979 86 D CB -0.091 40.671 40.800 -0.063 0.000 1.053 86 D HN 0.100 nan 8.370 nan 0.000 0.504 87 D N 1.251 121.589 120.400 -0.103 0.000 3.474 87 D HA -0.040 4.600 4.640 0.000 0.000 0.206 87 D C -1.919 174.348 176.300 -0.054 0.000 1.415 87 D CA -0.494 53.474 54.000 -0.054 0.000 1.335 87 D CB 0.801 41.576 40.800 -0.041 0.000 1.215 87 D HN 0.069 nan 8.370 nan 0.000 0.753 88 P HA -0.186 nan 4.420 nan 0.000 0.219 88 P C -1.107 176.176 177.300 -0.028 0.000 1.161 88 P CA 1.846 64.922 63.100 -0.041 0.000 0.909 88 P CB -0.945 30.739 31.700 -0.026 0.000 0.793 89 P HA -0.164 nan 4.420 nan 0.000 0.215 89 P C 1.692 178.986 177.300 -0.011 0.000 1.157 89 P CA 2.190 65.283 63.100 -0.012 0.000 0.868 89 P CB -0.464 31.231 31.700 -0.009 0.000 0.788 90 A N 0.241 123.051 122.820 -0.017 0.000 1.855 90 A HA -0.157 4.163 4.320 0.000 0.000 0.215 90 A C 2.337 179.912 177.584 -0.016 0.000 1.191 90 A CA 1.727 53.755 52.037 -0.016 0.000 0.613 90 A CB -1.752 17.235 19.000 -0.021 0.000 0.829 90 A HN 0.191 nan 8.150 nan 0.000 0.442 91 L N 0.545 121.751 121.223 -0.028 0.000 2.013 91 L HA -0.241 4.099 4.340 0.000 0.000 0.212 91 L C 1.884 178.747 176.870 -0.011 0.000 1.073 91 L CA 2.976 57.798 54.840 -0.029 0.000 0.753 91 L CB -0.928 41.097 42.059 -0.057 0.000 0.890 91 L HN 0.533 nan 8.230 nan 0.000 0.432 92 D N -0.707 119.687 120.400 -0.010 0.000 2.108 92 D HA -0.251 4.389 4.640 0.000 0.000 0.190 92 D C 2.167 178.479 176.300 0.021 0.000 0.995 92 D CA 2.040 56.041 54.000 0.001 0.000 0.834 92 D CB -0.276 40.523 40.800 -0.001 0.000 0.967 92 D HN 0.497 nan 8.370 nan 0.000 0.446 93 A N 0.537 123.371 122.820 0.023 0.000 1.884 93 A HA -0.185 4.135 4.320 0.000 0.000 0.219 93 A C 2.404 180.028 177.584 0.067 0.000 1.197 93 A CA 3.092 55.155 52.037 0.044 0.000 0.637 93 A CB -1.440 17.574 19.000 0.022 0.000 0.827 93 A HN 0.379 nan 8.150 nan 0.000 0.450 94 A N -0.724 122.119 122.820 0.039 0.000 1.917 94 A HA -0.119 4.201 4.320 0.000 0.000 0.219 94 A C 2.223 179.870 177.584 0.106 0.000 1.182 94 A CA 1.788 53.856 52.037 0.052 0.000 0.633 94 A CB -0.593 18.420 19.000 0.022 0.000 0.819 94 A HN 0.514 nan 8.150 nan 0.000 0.448 95 L N -1.262 120.005 121.223 0.072 0.000 2.095 95 L HA -0.122 4.218 4.340 0.000 0.000 0.204 95 L C 2.378 179.290 176.870 0.071 0.000 1.080 95 L CA 1.493 56.371 54.840 0.063 0.000 0.759 95 L CB -0.556 41.517 42.059 0.024 0.000 0.914 95 L HN 0.444 nan 8.230 nan 0.000 0.439 96 D N -0.586 119.858 120.400 0.072 0.000 2.116 96 D HA -0.311 4.329 4.640 0.000 0.000 0.193 96 D C 2.184 178.574 176.300 0.151 0.000 0.998 96 D CA 1.437 55.475 54.000 0.063 0.000 0.836 96 D CB -0.019 40.837 40.800 0.093 0.000 0.951 96 D HN 0.293 nan 8.370 nan 0.000 0.449 97 H N 0.050 119.198 119.070 0.129 0.000 2.352 97 H HA -0.110 4.446 4.556 0.000 0.000 0.299 97 H C 2.244 177.673 175.328 0.168 0.000 1.097 97 H CA 1.307 57.460 56.048 0.175 0.000 1.311 97 H CB -0.215 29.611 29.762 0.107 0.000 1.377 97 H HN 0.246 nan 8.280 nan 0.000 0.504 98 L N 0.192 121.517 121.223 0.171 0.000 2.131 98 L HA -0.145 4.195 4.340 0.000 0.000 0.210 98 L C 3.069 180.021 176.870 0.137 0.000 1.092 98 L CA 0.761 55.695 54.840 0.157 0.000 0.759 98 L CB -0.510 41.632 42.059 0.138 0.000 0.903 98 L HN 0.299 nan 8.230 nan 0.000 0.435 99 A N -0.532 122.296 122.820 0.014 0.000 1.858 99 A HA -0.244 4.076 4.320 0.000 0.000 0.216 99 A C 2.130 179.687 177.584 -0.046 0.000 1.190 99 A CA 1.482 53.468 52.037 -0.085 0.000 0.617 99 A CB -0.838 18.034 19.000 -0.214 0.000 0.827 99 A HN 0.397 nan 8.150 nan 0.000 0.443 100 H N -0.098 118.968 119.070 -0.008 0.000 2.387 100 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 100 H C 2.068 177.375 175.328 -0.036 0.000 1.099 100 H CA 1.835 57.862 56.048 -0.036 0.000 1.315 100 H CB -0.253 29.460 29.762 -0.081 0.000 1.380 100 H HN 0.676 nan 8.280 nan 0.000 0.513 101 Q N -0.238 119.604 119.800 0.071 0.000 2.364 101 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 101 Q C 1.252 177.248 176.000 -0.007 0.000 0.970 101 Q CA 0.929 56.741 55.803 0.014 0.000 0.888 101 Q CB 0.101 28.837 28.738 -0.003 0.000 0.951 101 Q HN 0.643 nan 8.270 nan 0.000 0.469 102 H N -0.666 118.425 119.070 0.035 0.000 2.639 102 H HA 0.064 4.620 4.556 0.000 0.000 0.267 102 H C 1.638 176.981 175.328 0.025 0.000 0.958 102 H CA 0.392 56.477 56.048 0.062 0.000 1.221 102 H CB 0.467 30.294 29.762 0.107 0.000 1.446 102 H HN 0.224 nan 8.280 nan 0.000 0.512 103 E N 1.155 121.416 120.200 0.102 0.000 2.051 103 E HA -0.134 4.216 4.350 0.000 0.000 0.192 103 E C 1.578 178.203 176.600 0.042 0.000 0.991 103 E CA 1.777 58.204 56.400 0.045 0.000 0.799 103 E CB 0.150 29.865 29.700 0.026 0.000 0.748 103 E HN 0.353 nan 8.360 nan 0.000 0.449 104 V N -0.487 119.452 119.914 0.041 0.000 3.592 104 V HA 0.130 4.250 4.120 0.000 0.000 0.272 104 V C 0.298 176.399 176.094 0.011 0.000 1.228 104 V CA 0.306 62.620 62.300 0.024 0.000 1.173 104 V CB -0.489 31.346 31.823 0.020 0.000 0.873 104 V HN 0.064 nan 8.190 nan 0.000 0.476 105 R N 2.755 123.263 120.500 0.013 0.000 2.575 105 R HA 0.335 4.675 4.340 0.000 0.000 0.281 105 R C 0.251 176.562 176.300 0.018 0.000 1.272 105 R CA -0.159 55.942 56.100 0.002 0.000 1.417 105 R CB 0.377 30.662 30.300 -0.026 0.000 1.121 105 R HN 0.882 nan 8.270 nan 0.000 0.583 106 E N 0.052 120.260 120.200 0.013 0.000 2.415 106 E HA 0.273 4.623 4.350 0.000 0.000 0.262 106 E C 0.620 177.232 176.600 0.020 0.000 1.038 106 E CA 0.429 56.839 56.400 0.016 0.000 0.921 106 E CB 0.526 30.231 29.700 0.009 0.000 0.950 106 E HN 0.569 nan 8.360 nan 0.000 0.438 107 G N 1.838 110.658 108.800 0.034 0.000 2.307 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.210 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.210 107 G C 0.104 175.083 174.900 0.132 0.000 1.005 107 G CA -0.129 45.003 45.100 0.054 0.000 0.634 107 G HN 0.561 nan 8.290 nan 0.000 0.496 108 V N 4.204 124.201 119.914 0.139 0.000 2.415 108 V HA 0.470 4.590 4.120 0.000 0.000 0.267 108 V C 0.680 176.883 176.094 0.181 0.000 1.042 108 V CA 0.603 63.070 62.300 0.280 0.000 1.000 108 V CB 0.740 32.721 31.823 0.263 0.000 1.015 108 V HN 0.686 nan 8.190 nan 0.000 0.478 109 Q N 4.319 124.157 119.800 0.062 0.000 2.297 109 Q HA 0.551 4.891 4.340 0.000 0.000 0.269 109 Q C 0.475 176.435 176.000 -0.066 0.000 1.051 109 Q CA -1.004 54.730 55.803 -0.115 0.000 0.869 109 Q CB 2.160 30.750 28.738 -0.245 0.000 1.346 109 Q HN 0.380 nan 8.270 nan 0.000 0.457 110 K N 0.543 120.895 120.400 -0.079 0.000 2.034 110 K HA -0.269 4.051 4.320 0.000 0.000 0.214 110 K C 2.013 178.655 176.600 0.069 0.000 1.051 110 K CA 2.073 58.334 56.287 -0.043 0.000 0.931 110 K CB -0.596 31.860 32.500 -0.074 0.000 0.715 110 K HN 0.774 nan 8.250 nan 0.000 0.446 111 A N 1.141 123.954 122.820 -0.011 0.000 2.054 111 A HA -0.266 4.054 4.320 0.000 0.000 0.223 111 A C 1.696 179.369 177.584 0.148 0.000 1.169 111 A CA 1.800 53.854 52.037 0.029 0.000 0.655 111 A CB -0.925 18.049 19.000 -0.043 0.000 0.812 111 A HN 0.451 nan 8.150 nan 0.000 0.462 112 H N -2.576 116.607 119.070 0.188 0.000 2.299 112 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 112 H C 1.865 177.342 175.328 0.247 0.000 1.078 112 H CA 1.479 57.645 56.048 0.196 0.000 1.323 112 H CB -0.177 29.701 29.762 0.194 0.000 1.381 112 H HN 0.551 nan 8.280 nan 0.000 0.498 113 F N 1.284 121.361 119.950 0.211 0.000 2.102 113 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 113 F C 2.538 178.456 175.800 0.198 0.000 1.105 113 F CA 1.284 59.393 58.000 0.182 0.000 1.239 113 F CB -0.430 38.622 39.000 0.087 0.000 0.991 113 F HN 0.020 nan 8.300 nan 0.000 0.474 114 K N 0.334 120.932 120.400 0.330 0.000 2.059 114 K HA -0.264 4.056 4.320 0.000 0.000 0.212 114 K C 2.338 179.050 176.600 0.186 0.000 1.050 114 K CA 1.593 58.007 56.287 0.211 0.000 0.927 114 K CB -0.090 32.495 32.500 0.142 0.000 0.714 114 K HN -0.032 nan 8.250 nan 0.000 0.447 115 K N 0.408 120.926 120.400 0.197 0.000 2.001 115 K HA -0.142 4.178 4.320 0.000 0.000 0.208 115 K C 2.009 178.699 176.600 0.149 0.000 1.048 115 K CA 1.461 57.841 56.287 0.155 0.000 0.932 115 K CB -0.631 31.968 32.500 0.165 0.000 0.715 115 K HN 0.230 nan 8.250 nan 0.000 0.437 116 F N 1.095 121.071 119.950 0.042 0.000 2.154 116 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 116 F C 1.933 177.740 175.800 0.013 0.000 1.087 116 F CA 1.944 59.939 58.000 -0.009 0.000 1.274 116 F CB -0.461 38.476 39.000 -0.105 0.000 1.009 116 F HN 0.124 nan 8.300 nan 0.000 0.485 117 G N -0.333 108.560 108.800 0.154 0.000 2.433 117 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 117 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 117 G C 1.479 176.377 174.900 -0.003 0.000 1.186 117 G CA 0.865 46.019 45.100 0.091 0.000 0.779 117 G HN 0.451 nan 8.290 nan 0.000 0.543 118 E N 0.069 120.282 120.200 0.021 0.000 2.118 118 E HA -0.110 4.240 4.350 0.000 0.000 0.195 118 E C 2.506 179.068 176.600 -0.062 0.000 0.992 118 E CA 0.759 57.160 56.400 0.002 0.000 0.804 118 E CB -0.171 29.543 29.700 0.024 0.000 0.741 118 E HN 0.516 nan 8.360 nan 0.000 0.458 119 I N 0.532 121.026 120.570 -0.126 0.000 2.202 119 I HA -0.239 3.931 4.170 0.000 0.000 0.242 119 I C 2.431 178.388 176.117 -0.268 0.000 1.091 119 I CA 0.483 61.666 61.300 -0.195 0.000 1.368 119 I CB -0.155 37.695 38.000 -0.250 0.000 1.058 119 I HN 0.125 nan 8.210 nan 0.000 0.410 120 L N 1.297 122.288 121.223 -0.386 0.000 2.083 120 L HA -0.139 4.201 4.340 0.000 0.000 0.209 120 L C 2.490 179.263 176.870 -0.162 0.000 1.083 120 L CA 2.053 56.693 54.840 -0.332 0.000 0.752 120 L CB -0.768 41.073 42.059 -0.364 0.000 0.899 120 L HN 0.196 nan 8.230 nan 0.000 0.433 121 A N -2.325 120.436 122.820 -0.099 0.000 2.066 121 A HA -0.103 4.217 4.320 0.000 0.000 0.218 121 A C 2.121 179.628 177.584 -0.128 0.000 1.157 121 A CA 1.818 53.831 52.037 -0.039 0.000 0.670 121 A CB -0.728 18.309 19.000 0.062 0.000 0.804 121 A HN 0.490 nan 8.150 nan 0.000 0.453 122 T N -1.184 113.294 114.554 -0.128 0.000 3.051 122 T HA 0.156 4.506 4.350 0.000 0.000 0.255 122 T C 1.798 176.403 174.700 -0.158 0.000 1.085 122 T CA 0.790 62.813 62.100 -0.128 0.000 1.109 122 T CB 0.151 68.969 68.868 -0.083 0.000 0.921 122 T HN 0.485 nan 8.240 nan 0.000 0.488 123 G N 1.506 110.216 108.800 -0.150 0.000 2.417 123 G HA2 0.047 4.007 3.960 0.000 0.000 0.212 123 G HA3 0.047 4.007 3.960 0.000 0.000 0.212 123 G C 1.416 176.286 174.900 -0.049 0.000 1.187 123 G CA 0.021 45.087 45.100 -0.057 0.000 0.804 123 G HN 0.382 nan 8.290 nan 0.000 0.534 124 L N 1.555 122.687 121.223 -0.152 0.000 1.991 124 L HA -0.128 4.212 4.340 0.000 0.000 0.221 124 L C 0.177 176.692 176.870 -0.592 0.000 1.079 124 L CA 1.880 56.485 54.840 -0.393 0.000 0.778 124 L CB -1.483 40.155 42.059 -0.701 0.000 0.893 124 L HN 0.233 nan 8.230 nan 0.000 0.437 125 P HA -0.180 nan 4.420 nan 0.000 0.234 125 P C 1.006 178.120 177.300 -0.310 0.000 1.162 125 P CA 1.329 64.017 63.100 -0.687 0.000 0.759 125 P CB 0.011 31.270 31.700 -0.735 0.000 0.813 126 Q N -0.480 119.174 119.800 -0.244 0.000 2.376 126 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 126 Q C 1.970 177.892 176.000 -0.130 0.000 0.921 126 Q CA 0.821 56.544 55.803 -0.135 0.000 0.911 126 Q CB 0.247 28.943 28.738 -0.070 0.000 1.032 126 Q HN 0.264 nan 8.270 nan 0.000 0.510 127 V N -3.214 116.582 119.914 -0.197 0.000 3.635 127 V HA 0.276 4.396 4.120 0.000 0.000 0.266 127 V C 0.511 176.463 176.094 -0.237 0.000 1.316 127 V CA -0.022 62.140 62.300 -0.229 0.000 1.060 127 V CB 0.159 31.756 31.823 -0.376 0.000 0.820 127 V HN 0.008 nan 8.190 nan 0.000 0.447 128 L N 2.573 123.655 121.223 -0.234 0.000 2.287 128 L HA 0.508 4.848 4.340 0.000 0.000 0.287 128 L C 0.814 177.633 176.870 -0.085 0.000 1.022 128 L CA -0.596 54.147 54.840 -0.161 0.000 0.814 128 L CB 1.621 43.602 42.059 -0.129 0.000 1.217 128 L HN 0.186 nan 8.230 nan 0.000 0.420 129 D N 0.029 120.395 120.400 -0.056 0.000 2.183 129 D HA -0.129 4.511 4.640 0.000 0.000 0.203 129 D C 0.441 176.755 176.300 0.024 0.000 0.969 129 D CA 0.710 54.697 54.000 -0.023 0.000 0.842 129 D CB -0.010 40.775 40.800 -0.025 0.000 0.957 129 D HN 0.352 nan 8.370 nan 0.000 0.484 130 D N -0.718 119.709 120.400 0.045 0.000 2.427 130 D HA 0.233 4.873 4.640 0.000 0.000 0.226 130 D C -1.679 174.729 176.300 0.181 0.000 1.076 130 D CA -0.731 53.322 54.000 0.089 0.000 0.849 130 D CB 0.046 40.885 40.800 0.065 0.000 1.052 130 D HN 0.022 nan 8.370 nan 0.000 0.515 131 Y N 2.055 122.376 120.300 0.035 0.000 2.406 131 Y HA 0.369 4.919 4.550 0.000 0.000 0.340 131 Y C -1.398 174.569 175.900 0.112 0.000 0.975 131 Y CA -1.218 56.916 58.100 0.056 0.000 1.056 131 Y CB 1.916 40.329 38.460 -0.079 0.000 1.210 131 Y HN 0.223 nan 8.280 nan 0.000 0.448 132 D N 4.824 125.057 120.400 -0.278 0.000 2.485 132 D HA 0.478 5.118 4.640 0.000 0.000 0.256 132 D C 0.807 176.867 176.300 -0.399 0.000 1.141 132 D CA 0.468 54.343 54.000 -0.209 0.000 0.942 132 D CB 0.840 41.609 40.800 -0.051 0.000 1.003 132 D HN 0.773 nan 8.370 nan 0.000 0.507 133 A N 3.402 125.919 122.820 -0.506 0.000 1.929 133 A HA -0.255 4.065 4.320 0.000 0.000 0.221 133 A C 2.040 179.594 177.584 -0.050 0.000 1.211 133 A CA 1.356 53.235 52.037 -0.265 0.000 0.657 133 A CB -0.695 18.349 19.000 0.074 0.000 0.827 133 A HN 0.679 nan 8.150 nan 0.000 0.462 134 L N -1.263 119.941 121.223 -0.031 0.000 1.989 134 L HA -0.255 4.085 4.340 0.000 0.000 0.211 134 L C 3.181 180.053 176.870 0.004 0.000 1.071 134 L CA 1.365 56.206 54.840 0.002 0.000 0.749 134 L CB -0.724 41.331 42.059 -0.007 0.000 0.890 134 L HN 0.496 nan 8.230 nan 0.000 0.431 135 A N -0.600 122.202 122.820 -0.030 0.000 1.865 135 A HA -0.250 4.070 4.320 0.000 0.000 0.217 135 A C 1.902 179.451 177.584 -0.058 0.000 1.191 135 A CA 1.740 53.734 52.037 -0.071 0.000 0.623 135 A CB -1.139 17.780 19.000 -0.134 0.000 0.826 135 A HN 0.473 nan 8.150 nan 0.000 0.444 136 W N -0.037 121.182 121.300 -0.136 0.000 2.332 136 W HA -0.186 4.475 4.660 0.000 0.000 0.321 136 W C 2.467 178.991 176.519 0.008 0.000 1.219 136 W CA 2.077 59.388 57.345 -0.057 0.000 1.277 136 W CB -0.251 29.171 29.460 -0.064 0.000 1.161 136 W HN 0.332 nan 8.180 nan 0.000 0.476 137 K N 0.079 120.640 120.400 0.268 0.000 2.044 137 K HA -0.240 4.080 4.320 0.000 0.000 0.210 137 K C 2.100 178.775 176.600 0.125 0.000 1.049 137 K CA 2.130 58.530 56.287 0.188 0.000 0.927 137 K CB -0.486 32.096 32.500 0.138 0.000 0.713 137 K HN 0.013 nan 8.250 nan 0.000 0.443 138 S N 0.279 116.028 115.700 0.080 0.000 2.359 138 S HA -0.203 4.267 4.470 0.000 0.000 0.223 138 S C 2.178 176.802 174.600 0.040 0.000 1.039 138 S CA 1.512 59.741 58.200 0.048 0.000 1.042 138 S CB -0.434 62.779 63.200 0.021 0.000 0.915 138 S HN 0.480 nan 8.310 nan 0.000 0.439 139 c N 1.154 119.763 118.600 0.016 0.000 2.476 139 c HA 0.140 4.710 4.570 0.000 0.000 0.278 139 c C 2.532 176.644 174.090 0.036 0.000 1.274 139 c CA 0.131 56.454 56.329 -0.011 0.000 1.713 139 c CB -1.524 40.919 42.510 -0.113 0.000 2.039 139 c HN 0.517 nan 8.230 nan 0.000 0.484 140 L N 1.132 122.421 121.223 0.109 0.000 2.081 140 L HA -0.233 4.107 4.340 0.000 0.000 0.212 140 L C 2.683 179.633 176.870 0.133 0.000 1.080 140 L CA 1.715 56.650 54.840 0.160 0.000 0.754 140 L CB -0.701 41.510 42.059 0.253 0.000 0.893 140 L HN 0.463 nan 8.230 nan 0.000 0.433 141 K N 0.295 120.764 120.400 0.115 0.000 1.991 141 K HA -0.187 4.133 4.320 0.000 0.000 0.212 141 K C 2.066 178.710 176.600 0.074 0.000 1.049 141 K CA 1.713 58.059 56.287 0.098 0.000 0.932 141 K CB -0.511 32.036 32.500 0.079 0.000 0.717 141 K HN 0.299 nan 8.250 nan 0.000 0.441 142 G N 1.535 110.365 108.800 0.050 0.000 2.505 142 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 142 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 142 G C 1.532 176.449 174.900 0.029 0.000 1.145 142 G CA 1.383 46.500 45.100 0.028 0.000 0.761 142 G HN 0.339 nan 8.290 nan 0.000 0.571 143 I N 0.140 120.736 120.570 0.042 0.000 2.110 143 I HA -0.096 4.074 4.170 0.000 0.000 0.236 143 I C 2.778 178.944 176.117 0.083 0.000 1.068 143 I CA 0.677 62.006 61.300 0.048 0.000 1.333 143 I CB -0.465 37.566 38.000 0.051 0.000 1.054 143 I HN 0.103 nan 8.210 nan 0.000 0.402 144 L N 0.313 121.624 121.223 0.146 0.000 2.051 144 L HA -0.274 4.066 4.340 0.000 0.000 0.214 144 L C 2.678 179.629 176.870 0.135 0.000 1.076 144 L CA 1.769 56.759 54.840 0.249 0.000 0.758 144 L CB -1.147 41.098 42.059 0.310 0.000 0.890 144 L HN 0.345 nan 8.230 nan 0.000 0.433 145 T N -0.766 113.825 114.554 0.062 0.000 2.622 145 T HA -0.251 4.099 4.350 0.000 0.000 0.266 145 T C 1.963 176.619 174.700 -0.074 0.000 1.047 145 T CA 1.583 63.672 62.100 -0.017 0.000 1.159 145 T CB -0.156 68.711 68.868 -0.001 0.000 0.863 145 T HN 0.129 nan 8.240 nan 0.000 0.422 146 K N 0.481 120.856 120.400 -0.042 0.000 2.211 146 K HA 0.043 4.363 4.320 0.000 0.000 0.204 146 K C 2.006 178.551 176.600 -0.093 0.000 1.047 146 K CA 0.921 57.172 56.287 -0.059 0.000 0.935 146 K CB -0.305 32.178 32.500 -0.029 0.000 0.728 146 K HN 0.382 nan 8.250 nan 0.000 0.452 147 I N -0.162 120.353 120.570 -0.091 0.000 2.353 147 I HA -0.195 3.975 4.170 0.000 0.000 0.248 147 I C 1.679 177.592 176.117 -0.340 0.000 1.119 147 I CA 1.206 62.425 61.300 -0.135 0.000 1.417 147 I CB -0.112 37.887 38.000 -0.003 0.000 1.078 147 I HN 0.163 nan 8.210 nan 0.000 0.421 148 S N -0.359 115.018 115.700 -0.538 0.000 2.556 148 S HA 0.011 4.481 4.470 0.000 0.000 0.216 148 S C 1.578 175.947 174.600 -0.384 0.000 0.970 148 S CA 0.137 57.890 58.200 -0.745 0.000 0.912 148 S CB -0.415 62.032 63.200 -1.254 0.000 0.790 148 S HN 0.416 nan 8.310 nan 0.000 0.504 149 S N 1.294 116.839 115.700 -0.259 0.000 2.795 149 S HA 0.125 4.595 4.470 0.000 0.000 0.236 149 S C 0.442 174.944 174.600 -0.164 0.000 0.973 149 S CA -0.252 57.841 58.200 -0.177 0.000 0.982 149 S CB -0.552 62.569 63.200 -0.132 0.000 0.786 149 S HN 0.545 nan 8.310 nan 0.000 0.538 150 R N 0.290 120.680 120.500 -0.183 0.000 2.797 150 R HA 0.643 4.983 4.340 0.000 0.000 0.274 150 R C -1.291 174.942 176.300 -0.112 0.000 1.652 150 R CA -0.173 55.842 56.100 -0.143 0.000 1.175 150 R CB 0.983 31.177 30.300 -0.177 0.000 1.283 150 R HN 0.282 nan 8.270 nan 0.000 0.513 151 L N 0.000 121.168 121.223 -0.092 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 151 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502