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 3eok_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKIGGH AEEYGAETLE RMFIAYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKAHGK KVAAALVEAV NHVDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPAALTPE VHASLDKFMC AVGAVLTAKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 L N 2.719 123.967 121.223 0.042 0.000 2.296 2 L HA 0.674 4.998 4.340 -0.028 0.000 0.286 2 L C 0.373 177.264 176.870 0.036 0.000 1.023 2 L CA -0.108 54.764 54.840 0.053 0.000 0.812 2 L CB 1.664 43.771 42.059 0.081 0.000 1.223 2 L HN 0.739 nan 8.230 nan 0.000 0.421 3 S N 2.138 117.857 115.700 0.032 0.000 2.608 3 S HA 0.322 4.776 4.470 -0.028 0.000 0.261 3 S C 1.296 175.907 174.600 0.019 0.000 1.314 3 S CA -0.012 58.202 58.200 0.022 0.000 0.992 3 S CB 1.446 64.658 63.200 0.021 0.000 0.935 3 S HN 0.692 nan 8.310 nan 0.000 0.564 4 A N 1.358 124.186 122.820 0.012 0.000 1.940 4 A HA 0.131 4.434 4.320 -0.028 0.000 0.219 4 A C 2.402 179.990 177.584 0.007 0.000 1.176 4 A CA 1.868 53.909 52.037 0.006 0.000 0.631 4 A CB -1.706 17.296 19.000 0.004 0.000 0.814 4 A HN 1.349 nan 8.150 nan 0.000 0.446 5 A N 0.031 122.859 122.820 0.012 0.000 1.898 5 A HA -0.170 4.133 4.320 -0.028 0.000 0.216 5 A C 1.797 179.393 177.584 0.020 0.000 1.181 5 A CA 1.785 53.831 52.037 0.015 0.000 0.620 5 A CB -0.544 18.467 19.000 0.018 0.000 0.819 5 A HN 0.463 nan 8.150 nan 0.000 0.442 6 D N -0.012 120.404 120.400 0.027 0.000 2.104 6 D HA -0.140 4.484 4.640 -0.028 0.000 0.194 6 D C 1.937 178.248 176.300 0.018 0.000 0.994 6 D CA 1.519 55.542 54.000 0.039 0.000 0.830 6 D CB -0.289 40.545 40.800 0.057 0.000 0.959 6 D HN 0.510 nan 8.370 nan 0.000 0.452 7 K N 0.123 120.526 120.400 0.004 0.000 2.057 7 K HA -0.081 4.223 4.320 -0.028 0.000 0.207 7 K C 2.222 178.798 176.600 -0.040 0.000 1.049 7 K CA 1.296 57.565 56.287 -0.029 0.000 0.931 7 K CB -0.276 32.212 32.500 -0.020 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.440 8 T N 1.327 115.870 114.554 -0.018 0.000 2.665 8 T HA -0.174 4.159 4.350 -0.028 0.000 0.268 8 T C 1.559 176.256 174.700 -0.005 0.000 1.035 8 T CA 1.839 63.932 62.100 -0.012 0.000 1.151 8 T CB -0.448 68.419 68.868 -0.002 0.000 0.862 8 T HN 0.355 nan 8.240 nan 0.000 0.438 9 N N 0.214 118.918 118.700 0.006 0.000 2.120 9 N HA -0.071 4.652 4.740 -0.028 0.000 0.188 9 N C 1.883 177.408 175.510 0.027 0.000 1.024 9 N CA 0.880 53.944 53.050 0.024 0.000 0.852 9 N CB -0.169 38.343 38.487 0.042 0.000 1.003 9 N HN 0.124 nan 8.380 nan 0.000 0.424 10 V N 1.681 121.589 119.914 -0.009 0.000 2.307 10 V HA -0.189 3.915 4.120 -0.028 0.000 0.245 10 V C 2.073 178.162 176.094 -0.010 0.000 1.045 10 V CA 1.510 63.782 62.300 -0.047 0.000 1.024 10 V CB -0.381 31.254 31.823 -0.314 0.000 0.651 10 V HN 0.253 nan 8.190 nan 0.000 0.449 11 K N 0.243 120.599 120.400 -0.074 0.000 2.074 11 K HA -0.178 4.125 4.320 -0.028 0.000 0.209 11 K C 2.233 178.851 176.600 0.030 0.000 1.048 11 K CA 1.604 57.870 56.287 -0.036 0.000 0.926 11 K CB -0.741 31.724 32.500 -0.057 0.000 0.713 11 K HN 0.571 nan 8.250 nan 0.000 0.444 12 G N 1.154 109.967 108.800 0.022 0.000 2.459 12 G HA2 -0.245 3.698 3.960 -0.028 0.000 0.217 12 G HA3 -0.245 3.698 3.960 -0.028 0.000 0.217 12 G C 1.602 176.518 174.900 0.026 0.000 1.183 12 G CA 1.169 46.282 45.100 0.023 0.000 0.776 12 G HN 0.132 nan 8.290 nan 0.000 0.552 13 V N 0.101 120.042 119.914 0.045 0.000 2.358 13 V HA -0.056 4.047 4.120 -0.028 0.000 0.246 13 V C 2.471 178.530 176.094 -0.059 0.000 1.047 13 V CA 1.400 63.690 62.300 -0.017 0.000 1.035 13 V CB -0.771 31.040 31.823 -0.020 0.000 0.658 13 V HN 0.261 nan 8.190 nan 0.000 0.452 14 F N 1.725 121.643 119.950 -0.054 0.000 2.269 14 F HA -0.176 4.336 4.527 -0.025 0.000 0.301 14 F C 2.768 178.536 175.800 -0.054 0.000 1.082 14 F CA 1.538 59.518 58.000 -0.033 0.000 1.360 14 F CB -0.607 38.363 39.000 -0.050 0.000 1.041 14 F HN 0.280 nan 8.300 nan 0.000 0.512 15 S N 0.027 115.777 115.700 0.083 0.000 2.368 15 S HA -0.193 4.260 4.470 -0.028 0.000 0.224 15 S C 1.897 176.480 174.600 -0.029 0.000 1.029 15 S CA 0.978 59.192 58.200 0.023 0.000 0.988 15 S CB -0.495 62.713 63.200 0.013 0.000 0.838 15 S HN 0.401 nan 8.310 nan 0.000 0.462 16 K N 0.980 121.330 120.400 -0.083 0.000 2.097 16 K HA 0.122 4.425 4.320 -0.028 0.000 0.205 16 K C 2.097 178.530 176.600 -0.277 0.000 1.050 16 K CA 1.376 57.565 56.287 -0.162 0.000 0.938 16 K CB -0.447 31.921 32.500 -0.219 0.000 0.718 16 K HN 0.416 nan 8.250 nan 0.000 0.442 17 I N 0.751 121.145 120.570 -0.293 0.000 2.163 17 I HA -0.222 3.932 4.170 -0.028 0.000 0.240 17 I C 1.948 177.995 176.117 -0.117 0.000 1.081 17 I CA 1.250 62.433 61.300 -0.194 0.000 1.353 17 I CB -0.959 36.924 38.000 -0.195 0.000 1.054 17 I HN 0.411 nan 8.210 nan 0.000 0.407 18 G N 0.885 109.638 108.800 -0.078 0.000 2.698 18 G HA2 -0.406 3.537 3.960 -0.028 0.000 0.337 18 G HA3 -0.406 3.537 3.960 -0.028 0.000 0.337 18 G C 1.128 175.934 174.900 -0.157 0.000 1.196 18 G CA 0.491 45.542 45.100 -0.081 0.000 0.965 18 G HN 0.520 nan 8.290 nan 0.000 0.550 19 G N -1.097 107.532 108.800 -0.286 0.000 2.848 19 G HA2 0.266 4.209 3.960 -0.028 0.000 0.208 19 G HA3 0.266 4.209 3.960 -0.028 0.000 0.208 19 G C 1.073 175.665 174.900 -0.513 0.000 1.152 19 G CA 1.323 46.192 45.100 -0.385 0.000 0.789 19 G HN 0.765 nan 8.290 nan 0.000 0.531 20 H N -0.256 118.615 119.070 -0.332 0.000 2.586 20 H HA 0.339 4.877 4.556 -0.029 0.000 0.273 20 H C 2.450 177.336 175.328 -0.737 0.000 0.997 20 H CA 0.287 55.959 56.048 -0.627 0.000 1.177 20 H CB 0.338 29.485 29.762 -1.026 0.000 1.471 20 H HN 0.332 nan 8.280 nan 0.000 0.538 21 A N 1.658 124.292 122.820 -0.310 0.000 1.903 21 A HA -0.256 4.047 4.320 -0.028 0.000 0.219 21 A C 2.217 179.791 177.584 -0.016 0.000 1.191 21 A CA 1.947 53.921 52.037 -0.104 0.000 0.638 21 A CB -0.321 18.693 19.000 0.024 0.000 0.823 21 A HN 0.460 nan 8.150 nan 0.000 0.451 22 E N -0.212 119.967 120.200 -0.035 0.000 2.049 22 E HA -0.248 4.085 4.350 -0.028 0.000 0.198 22 E C 1.990 178.618 176.600 0.046 0.000 1.007 22 E CA 1.618 58.026 56.400 0.014 0.000 0.809 22 E CB -0.325 29.374 29.700 -0.001 0.000 0.749 22 E HN 0.808 nan 8.360 nan 0.000 0.450 23 E N 0.089 120.300 120.200 0.018 0.000 2.110 23 E HA -0.178 4.156 4.350 -0.028 0.000 0.193 23 E C 1.957 178.698 176.600 0.234 0.000 0.988 23 E CA 0.956 57.413 56.400 0.097 0.000 0.804 23 E CB -0.167 29.587 29.700 0.089 0.000 0.745 23 E HN 0.304 nan 8.360 nan 0.000 0.458 24 Y N 0.824 121.127 120.300 0.006 0.000 2.242 24 Y HA -0.029 4.503 4.550 -0.029 0.000 0.291 24 Y C 2.564 178.533 175.900 0.116 0.000 1.137 24 Y CA 0.837 58.947 58.100 0.017 0.000 1.181 24 Y CB -1.287 37.175 38.460 0.004 0.000 0.989 24 Y HN 0.077 nan 8.280 nan 0.000 0.527 25 G N -0.026 108.944 108.800 0.283 0.000 2.491 25 G HA2 -0.268 3.675 3.960 -0.028 0.000 0.218 25 G HA3 -0.268 3.675 3.960 -0.028 0.000 0.218 25 G C 2.000 176.987 174.900 0.144 0.000 1.180 25 G CA 1.588 46.806 45.100 0.196 0.000 0.774 25 G HN 0.456 nan 8.290 nan 0.000 0.562 26 A N 0.480 123.377 122.820 0.128 0.000 1.902 26 A HA -0.036 4.267 4.320 -0.028 0.000 0.217 26 A C 2.186 179.823 177.584 0.089 0.000 1.181 26 A CA 2.065 54.163 52.037 0.102 0.000 0.623 26 A CB -0.511 18.539 19.000 0.083 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.337 119.931 120.200 0.114 0.000 2.110 27 E HA -0.189 4.144 4.350 -0.028 0.000 0.193 27 E C 2.145 178.782 176.600 0.061 0.000 0.988 27 E CA 1.846 58.305 56.400 0.099 0.000 0.804 27 E CB -0.198 29.572 29.700 0.117 0.000 0.745 27 E HN 0.776 nan 8.360 nan 0.000 0.458 28 T N -0.570 114.034 114.554 0.083 0.000 2.708 28 T HA -0.163 4.170 4.350 -0.028 0.000 0.266 28 T C 2.051 176.721 174.700 -0.050 0.000 1.037 28 T CA 1.264 63.403 62.100 0.066 0.000 1.146 28 T CB -0.539 68.448 68.868 0.198 0.000 0.865 28 T HN 0.154 nan 8.240 nan 0.000 0.435 29 L N 0.705 121.860 121.223 -0.115 0.000 2.046 29 L HA -0.060 4.263 4.340 -0.028 0.000 0.208 29 L C 3.158 179.735 176.870 -0.488 0.000 1.077 29 L CA 1.830 56.412 54.840 -0.431 0.000 0.747 29 L CB -0.616 41.247 42.059 -0.327 0.000 0.896 29 L HN 0.383 nan 8.230 nan 0.000 0.432 30 E N -0.052 120.086 120.200 -0.103 0.000 2.077 30 E HA -0.229 4.104 4.350 -0.028 0.000 0.193 30 E C 2.361 178.985 176.600 0.039 0.000 0.989 30 E CA 1.111 57.552 56.400 0.069 0.000 0.800 30 E CB -0.050 29.739 29.700 0.148 0.000 0.746 30 E HN 0.443 nan 8.360 nan 0.000 0.452 31 R N 0.280 120.778 120.500 -0.003 0.000 2.075 31 R HA -0.071 4.252 4.340 -0.028 0.000 0.232 31 R C 2.445 178.753 176.300 0.013 0.000 1.126 31 R CA 1.208 57.309 56.100 0.003 0.000 0.963 31 R CB -0.275 30.022 30.300 -0.006 0.000 0.858 31 R HN 0.210 nan 8.270 nan 0.000 0.435 32 M N 0.183 119.763 119.600 -0.033 0.000 2.065 32 M HA -0.200 4.264 4.480 -0.028 0.000 0.259 32 M C 1.455 177.807 176.300 0.087 0.000 1.069 32 M CA 1.864 57.194 55.300 0.049 0.000 1.110 32 M CB -0.082 32.435 32.600 -0.139 0.000 1.328 32 M HN 0.027 nan 8.290 nan 0.000 0.405 33 F N 0.490 120.487 119.950 0.079 0.000 2.161 33 F HA -0.183 4.328 4.527 -0.027 0.000 0.300 33 F C 2.148 177.967 175.800 0.031 0.000 1.089 33 F CA 1.292 59.321 58.000 0.048 0.000 1.282 33 F CB -1.047 37.954 39.000 0.002 0.000 1.010 33 F HN 0.170 nan 8.300 nan 0.000 0.485 34 I N -0.543 120.135 120.570 0.180 0.000 2.286 34 I HA -0.185 3.968 4.170 -0.028 0.000 0.245 34 I C 2.480 178.574 176.117 -0.039 0.000 1.104 34 I CA 1.256 62.596 61.300 0.067 0.000 1.397 34 I CB -0.561 37.467 38.000 0.046 0.000 1.072 34 I HN 0.055 nan 8.210 nan 0.000 0.417 35 A N -0.533 122.218 122.820 -0.116 0.000 2.021 35 A HA 0.015 4.319 4.320 -0.028 0.000 0.216 35 A C 0.376 177.555 177.584 -0.675 0.000 1.163 35 A CA 0.838 52.635 52.037 -0.401 0.000 0.676 35 A CB -0.225 18.477 19.000 -0.497 0.000 0.818 35 A HN 0.443 nan 8.150 nan 0.000 0.453 36 Y N -1.156 119.086 120.300 -0.098 0.000 2.748 36 Y HA 0.346 4.881 4.550 -0.024 0.000 0.359 36 Y C -2.164 173.729 175.900 -0.010 0.000 1.030 36 Y CA -2.180 55.804 58.100 -0.193 0.000 1.169 36 Y CB 1.001 39.179 38.460 -0.471 0.000 1.127 36 Y HN 0.152 nan 8.280 nan 0.000 0.644 37 P HA -0.215 nan 4.420 nan 0.000 0.222 37 P C 1.571 178.974 177.300 0.172 0.000 1.147 37 P CA 1.276 64.459 63.100 0.137 0.000 0.790 37 P CB 0.340 32.080 31.700 0.067 0.000 0.780 38 Q N 0.264 120.168 119.800 0.173 0.000 2.234 38 Q HA -0.166 4.158 4.340 -0.028 0.000 0.206 38 Q C 1.443 177.628 176.000 0.308 0.000 0.980 38 Q CA 2.430 58.355 55.803 0.204 0.000 0.869 38 Q CB -2.065 26.795 28.738 0.204 0.000 0.912 38 Q HN 0.329 nan 8.270 nan 0.000 0.436 39 T N -1.136 113.655 114.554 0.394 0.000 2.962 39 T HA -0.038 4.295 4.350 -0.028 0.000 0.270 39 T C 1.661 176.725 174.700 0.607 0.000 1.088 39 T CA 0.975 63.401 62.100 0.545 0.000 1.127 39 T CB -0.092 69.078 68.868 0.503 0.000 0.883 39 T HN 0.331 nan 8.240 nan 0.000 0.493 40 K N 1.270 121.906 120.400 0.393 0.000 2.211 40 K HA -0.113 4.190 4.320 -0.028 0.000 0.204 40 K C 2.661 179.355 176.600 0.156 0.000 1.047 40 K CA 1.740 58.114 56.287 0.145 0.000 0.935 40 K CB -0.586 31.919 32.500 0.007 0.000 0.728 40 K HN 0.732 nan 8.250 nan 0.000 0.452 41 T N -2.014 112.631 114.554 0.152 0.000 2.962 41 T HA -0.145 4.188 4.350 -0.028 0.000 0.270 41 T C 1.609 176.238 174.700 -0.118 0.000 1.088 41 T CA 0.843 62.938 62.100 -0.008 0.000 1.127 41 T CB -0.315 68.495 68.868 -0.097 0.000 0.883 41 T HN 0.199 nan 8.240 nan 0.000 0.493 42 Y N 0.148 120.455 120.300 0.012 0.000 2.546 42 Y HA 0.379 4.914 4.550 -0.025 0.000 0.287 42 Y C 0.422 176.007 175.900 -0.524 0.000 1.158 42 Y CA -0.419 57.536 58.100 -0.243 0.000 1.307 42 Y CB 0.065 38.321 38.460 -0.339 0.000 1.036 42 Y HN 0.242 nan 8.280 nan 0.000 0.532 43 F N 0.296 120.227 119.950 -0.031 0.000 2.679 43 F HA 0.336 4.846 4.527 -0.030 0.000 0.354 43 F C -1.832 173.925 175.800 -0.071 0.000 1.423 43 F CA -2.373 55.467 58.000 -0.267 0.000 1.141 43 F CB 0.547 39.084 39.000 -0.771 0.000 1.168 43 F HN -0.111 nan 8.300 nan 0.000 0.530 44 P HA -0.166 nan 4.420 nan 0.000 0.222 44 P C 1.051 178.495 177.300 0.240 0.000 1.153 44 P CA 1.503 64.710 63.100 0.178 0.000 0.798 44 P CB -0.101 31.670 31.700 0.118 0.000 0.796 45 H N -2.403 116.767 119.070 0.166 0.000 2.538 45 H HA 0.282 4.821 4.556 -0.029 0.000 0.286 45 H C -0.061 175.446 175.328 0.298 0.000 1.035 45 H CA -0.819 55.343 56.048 0.189 0.000 1.169 45 H CB -1.278 28.585 29.762 0.168 0.000 1.417 45 H HN 0.099 nan 8.280 nan 0.000 0.567 46 F N 1.250 121.043 119.950 -0.263 0.000 2.432 46 F HA 0.196 4.707 4.527 -0.027 0.000 0.329 46 F C 0.461 176.176 175.800 -0.142 0.000 1.076 46 F CA -1.342 56.511 58.000 -0.246 0.000 1.018 46 F CB 1.543 40.389 39.000 -0.258 0.000 1.201 46 F HN 0.004 nan 8.300 nan 0.000 0.489 47 D N 3.256 123.638 120.400 -0.031 0.000 2.339 47 D HA 0.195 4.818 4.640 -0.028 0.000 0.241 47 D C -0.010 176.291 176.300 0.001 0.000 1.183 47 D CA 0.145 54.131 54.000 -0.023 0.000 0.859 47 D CB 0.739 41.507 40.800 -0.054 0.000 1.067 47 D HN 0.456 nan 8.370 nan 0.000 0.484 48 L N 2.714 123.921 121.223 -0.027 0.000 2.818 48 L HA 0.134 4.457 4.340 -0.028 0.000 0.243 48 L C 0.851 177.726 176.870 0.010 0.000 1.185 48 L CA -0.371 54.427 54.840 -0.070 0.000 0.988 48 L CB -0.133 41.760 42.059 -0.277 0.000 1.292 48 L HN 0.300 nan 8.230 nan 0.000 0.519 49 S N -1.721 113.994 115.700 0.025 0.000 2.572 49 S HA 0.053 4.506 4.470 -0.028 0.000 0.279 49 S C 0.036 174.691 174.600 0.091 0.000 1.341 49 S CA -0.493 57.742 58.200 0.060 0.000 1.043 49 S CB 0.506 63.732 63.200 0.043 0.000 0.887 49 S HN 0.360 nan 8.310 nan 0.000 0.516 50 H N 1.546 120.642 119.070 0.042 0.000 3.034 50 H HA 0.356 4.896 4.556 -0.028 0.000 0.324 50 H C 1.572 176.929 175.328 0.047 0.000 1.015 50 H CA 1.495 57.575 56.048 0.053 0.000 1.429 50 H CB -0.380 29.407 29.762 0.041 0.000 1.429 50 H HN 1.258 nan 8.280 nan 0.000 0.585 51 G N 3.668 112.137 108.800 -0.553 0.000 2.179 51 G HA2 -0.325 3.618 3.960 -0.028 0.000 0.257 51 G HA3 -0.325 3.618 3.960 -0.028 0.000 0.257 51 G C 0.331 175.148 174.900 -0.138 0.000 1.010 51 G CA 0.532 45.393 45.100 -0.399 0.000 0.736 51 G HN 1.093 nan 8.290 nan 0.000 0.513 52 S N -0.593 115.064 115.700 -0.071 0.000 2.572 52 S HA 0.652 5.105 4.470 -0.028 0.000 0.279 52 S C 1.832 176.415 174.600 -0.028 0.000 1.341 52 S CA 0.512 58.692 58.200 -0.034 0.000 1.043 52 S CB 1.701 64.890 63.200 -0.017 0.000 0.887 52 S HN 1.748 nan 8.310 nan 0.000 0.516 53 A N 2.730 125.530 122.820 -0.034 0.000 1.940 53 A HA -0.147 4.157 4.320 -0.028 0.000 0.219 53 A C 2.336 179.899 177.584 -0.034 0.000 1.176 53 A CA 1.760 53.780 52.037 -0.029 0.000 0.631 53 A CB -1.012 17.968 19.000 -0.033 0.000 0.814 53 A HN 0.958 nan 8.150 nan 0.000 0.446 54 Q N -0.684 119.063 119.800 -0.088 0.000 2.096 54 Q HA -0.155 4.168 4.340 -0.028 0.000 0.204 54 Q C 2.082 178.090 176.000 0.013 0.000 0.982 54 Q CA 1.663 57.355 55.803 -0.185 0.000 0.850 54 Q CB -0.328 28.139 28.738 -0.452 0.000 0.901 54 Q HN 0.776 nan 8.270 nan 0.000 0.422 55 I N 0.719 121.352 120.570 0.106 0.000 2.226 55 I HA -0.284 3.869 4.170 -0.028 0.000 0.245 55 I C 2.252 178.477 176.117 0.179 0.000 1.100 55 I CA 1.041 62.477 61.300 0.226 0.000 1.374 55 I CB -0.242 37.875 38.000 0.196 0.000 1.057 55 I HN 0.107 nan 8.210 nan 0.000 0.413 56 K N 1.024 121.482 120.400 0.095 0.000 2.057 56 K HA -0.106 4.197 4.320 -0.028 0.000 0.207 56 K C 2.265 178.919 176.600 0.091 0.000 1.049 56 K CA 1.578 57.910 56.287 0.074 0.000 0.931 56 K CB -0.406 32.113 32.500 0.033 0.000 0.714 56 K HN 0.312 nan 8.250 nan 0.000 0.440 57 A N 0.981 123.856 122.820 0.092 0.000 1.902 57 A HA -0.214 4.089 4.320 -0.028 0.000 0.217 57 A C 2.057 179.738 177.584 0.162 0.000 1.181 57 A CA 1.833 53.929 52.037 0.097 0.000 0.623 57 A CB -0.691 18.349 19.000 0.067 0.000 0.818 57 A HN 0.385 nan 8.150 nan 0.000 0.443 58 H N -0.620 118.544 119.070 0.158 0.000 2.363 58 H HA 0.058 4.597 4.556 -0.028 0.000 0.301 58 H C 2.211 177.645 175.328 0.177 0.000 1.074 58 H CA 1.678 57.870 56.048 0.240 0.000 1.354 58 H CB -0.516 29.514 29.762 0.446 0.000 1.397 58 H HN 0.344 nan 8.280 nan 0.000 0.516 59 G N 0.624 109.521 108.800 0.162 0.000 2.469 59 G HA2 -0.376 3.567 3.960 -0.028 0.000 0.219 59 G HA3 -0.376 3.567 3.960 -0.028 0.000 0.219 59 G C 1.704 176.632 174.900 0.046 0.000 1.150 59 G CA 1.004 46.156 45.100 0.087 0.000 0.763 59 G HN 0.454 nan 8.290 nan 0.000 0.561 60 K N 0.506 120.936 120.400 0.050 0.000 2.032 60 K HA -0.125 4.178 4.320 -0.028 0.000 0.209 60 K C 2.497 179.106 176.600 0.015 0.000 1.048 60 K CA 1.579 57.888 56.287 0.036 0.000 0.927 60 K CB -0.186 32.336 32.500 0.037 0.000 0.712 60 K HN 0.251 nan 8.250 nan 0.000 0.441 61 K N 0.071 120.462 120.400 -0.015 0.000 2.057 61 K HA -0.095 4.208 4.320 -0.028 0.000 0.207 61 K C 2.022 178.589 176.600 -0.056 0.000 1.049 61 K CA 1.389 57.655 56.287 -0.035 0.000 0.931 61 K CB -0.010 32.458 32.500 -0.053 0.000 0.714 61 K HN -0.012 nan 8.250 nan 0.000 0.440 62 V N 1.349 121.196 119.914 -0.111 0.000 2.295 62 V HA -0.269 3.834 4.120 -0.028 0.000 0.246 62 V C 2.344 178.430 176.094 -0.012 0.000 1.049 62 V CA 2.102 64.360 62.300 -0.069 0.000 1.024 62 V CB -0.728 31.053 31.823 -0.070 0.000 0.648 62 V HN 0.369 nan 8.190 nan 0.000 0.447 63 A N 0.052 122.888 122.820 0.027 0.000 1.902 63 A HA -0.141 4.163 4.320 -0.028 0.000 0.217 63 A C 2.447 180.087 177.584 0.093 0.000 1.181 63 A CA 2.186 54.275 52.037 0.087 0.000 0.623 63 A CB -0.877 18.197 19.000 0.123 0.000 0.818 63 A HN 0.586 nan 8.150 nan 0.000 0.443 64 A N -0.113 122.741 122.820 0.056 0.000 1.908 64 A HA 0.083 4.386 4.320 -0.028 0.000 0.218 64 A C 2.504 180.114 177.584 0.044 0.000 1.181 64 A CA 2.337 54.403 52.037 0.049 0.000 0.627 64 A CB -1.033 17.986 19.000 0.031 0.000 0.818 64 A HN 1.124 nan 8.150 nan 0.000 0.445 65 A N -0.528 122.309 122.820 0.027 0.000 1.930 65 A HA 0.030 4.333 4.320 -0.028 0.000 0.217 65 A C 2.153 179.747 177.584 0.016 0.000 1.175 65 A CA 1.389 53.435 52.037 0.014 0.000 0.627 65 A CB -0.532 18.469 19.000 0.002 0.000 0.815 65 A HN 0.477 nan 8.150 nan 0.000 0.443 66 L N -0.719 120.526 121.223 0.035 0.000 2.056 66 L HA -0.144 4.179 4.340 -0.028 0.000 0.207 66 L C 2.505 179.372 176.870 -0.006 0.000 1.078 66 L CA 0.932 55.812 54.840 0.067 0.000 0.749 66 L CB -0.565 41.578 42.059 0.140 0.000 0.901 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 V N -0.151 119.800 119.914 0.061 0.000 2.343 67 V HA -0.311 3.793 4.120 -0.028 0.000 0.247 67 V C 2.471 178.549 176.094 -0.026 0.000 1.051 67 V CA 1.937 64.243 62.300 0.010 0.000 1.036 67 V CB -0.390 31.496 31.823 0.106 0.000 0.654 67 V HN 0.464 nan 8.190 nan 0.000 0.451 68 E N -0.191 120.027 120.200 0.030 0.000 2.051 68 E HA -0.216 4.117 4.350 -0.028 0.000 0.192 68 E C 2.304 178.977 176.600 0.122 0.000 0.991 68 E CA 1.280 57.732 56.400 0.087 0.000 0.799 68 E CB -0.248 29.488 29.700 0.061 0.000 0.748 68 E HN 0.580 nan 8.360 nan 0.000 0.449 69 A N 0.377 123.235 122.820 0.064 0.000 1.908 69 A HA -0.168 4.135 4.320 -0.028 0.000 0.218 69 A C 2.388 180.025 177.584 0.089 0.000 1.181 69 A CA 1.446 53.543 52.037 0.101 0.000 0.627 69 A CB -0.659 18.404 19.000 0.105 0.000 0.818 69 A HN 0.204 nan 8.150 nan 0.000 0.445 70 V N 0.923 120.778 119.914 -0.099 0.000 2.343 70 V HA -0.242 3.861 4.120 -0.028 0.000 0.247 70 V C 2.121 178.102 176.094 -0.189 0.000 1.051 70 V CA 2.106 64.203 62.300 -0.338 0.000 1.036 70 V CB -0.937 30.437 31.823 -0.749 0.000 0.654 70 V HN 0.548 nan 8.190 nan 0.000 0.451 71 N N -0.654 117.967 118.700 -0.132 0.000 2.453 71 N HA -0.089 4.634 4.740 -0.028 0.000 0.183 71 N C 1.043 176.330 175.510 -0.372 0.000 1.041 71 N CA 0.955 53.886 53.050 -0.199 0.000 0.900 71 N CB -0.213 38.179 38.487 -0.158 0.000 0.961 71 N HN 0.605 nan 8.380 nan 0.000 0.443 72 H N -0.378 118.665 119.070 -0.045 0.000 2.528 72 H HA 0.177 4.714 4.556 -0.031 0.000 0.256 72 H C 1.230 176.550 175.328 -0.012 0.000 1.204 72 H CA -0.083 55.949 56.048 -0.026 0.000 0.955 72 H CB 0.397 30.146 29.762 -0.021 0.000 1.817 72 H HN -0.059 nan 8.280 nan 0.000 0.579 73 V N -1.621 118.314 119.914 0.036 0.000 2.568 73 V HA -0.212 3.891 4.120 -0.028 0.000 0.253 73 V C 1.579 177.706 176.094 0.056 0.000 1.072 73 V CA 1.582 63.915 62.300 0.055 0.000 1.084 73 V CB -0.019 31.799 31.823 -0.008 0.000 0.676 73 V HN 0.325 nan 8.190 nan 0.000 0.469 74 D N 0.193 120.616 120.400 0.038 0.000 2.277 74 D HA -0.006 4.617 4.640 -0.028 0.000 0.208 74 D C 0.589 176.910 176.300 0.034 0.000 0.962 74 D CA 1.379 55.397 54.000 0.030 0.000 0.865 74 D CB 0.153 40.964 40.800 0.017 0.000 0.939 74 D HN 0.597 nan 8.370 nan 0.000 0.510 75 D N 0.211 120.642 120.400 0.052 0.000 2.468 75 D HA 0.092 4.715 4.640 -0.028 0.000 0.272 75 D C 1.343 177.659 176.300 0.026 0.000 1.221 75 D CA -0.300 53.719 54.000 0.032 0.000 0.860 75 D CB 0.173 40.991 40.800 0.030 0.000 1.190 75 D HN 0.013 nan 8.370 nan 0.000 0.509 76 I N -0.761 119.817 120.570 0.012 0.000 2.716 76 I HA 0.136 4.289 4.170 -0.028 0.000 0.259 76 I C 1.919 178.001 176.117 -0.058 0.000 1.172 76 I CA 0.324 61.617 61.300 -0.011 0.000 1.478 76 I CB -0.236 37.755 38.000 -0.016 0.000 1.104 76 I HN 0.176 nan 8.210 nan 0.000 0.439 77 A N 2.343 125.126 122.820 -0.061 0.000 1.940 77 A HA -0.055 4.248 4.320 -0.028 0.000 0.219 77 A C 2.398 179.940 177.584 -0.070 0.000 1.176 77 A CA 1.967 53.959 52.037 -0.074 0.000 0.631 77 A CB -1.462 17.498 19.000 -0.065 0.000 0.814 77 A HN 0.534 nan 8.150 nan 0.000 0.446 78 G N -0.771 107.992 108.800 -0.061 0.000 2.394 78 G HA2 0.086 4.029 3.960 -0.028 0.000 0.215 78 G HA3 0.086 4.029 3.960 -0.028 0.000 0.215 78 G C 1.711 176.548 174.900 -0.105 0.000 1.165 78 G CA 1.169 46.225 45.100 -0.072 0.000 0.784 78 G HN 0.789 nan 8.290 nan 0.000 0.535 79 A N 0.080 122.829 122.820 -0.119 0.000 2.019 79 A HA 0.222 4.525 4.320 -0.028 0.000 0.219 79 A C 2.027 179.546 177.584 -0.108 0.000 1.164 79 A CA 0.901 52.840 52.037 -0.164 0.000 0.644 79 A CB -0.179 18.747 19.000 -0.123 0.000 0.805 79 A HN 0.357 nan 8.150 nan 0.000 0.449 80 L N -0.973 120.197 121.223 -0.088 0.000 2.959 80 L HA 0.111 4.434 4.340 -0.028 0.000 0.259 80 L C 2.132 178.962 176.870 -0.067 0.000 1.185 80 L CA 0.552 55.346 54.840 -0.076 0.000 0.998 80 L CB 0.193 42.192 42.059 -0.101 0.000 1.337 80 L HN 0.448 nan 8.230 nan 0.000 0.555 81 S N 1.010 116.670 115.700 -0.067 0.000 2.365 81 S HA -0.252 4.201 4.470 -0.028 0.000 0.225 81 S C 1.937 176.513 174.600 -0.040 0.000 1.039 81 S CA 1.721 59.886 58.200 -0.058 0.000 1.033 81 S CB 0.080 63.246 63.200 -0.056 0.000 0.887 81 S HN 0.398 nan 8.310 nan 0.000 0.447 82 K N -0.219 120.165 120.400 -0.028 0.000 2.097 82 K HA -0.033 4.270 4.320 -0.028 0.000 0.206 82 K C 1.951 178.563 176.600 0.020 0.000 1.049 82 K CA 1.218 57.501 56.287 -0.008 0.000 0.933 82 K CB -0.256 32.242 32.500 -0.003 0.000 0.717 82 K HN 0.285 nan 8.250 nan 0.000 0.442 83 L N 0.719 121.964 121.223 0.037 0.000 2.217 83 L HA -0.080 4.243 4.340 -0.028 0.000 0.211 83 L C 2.037 179.000 176.870 0.155 0.000 1.107 83 L CA 1.523 56.440 54.840 0.128 0.000 0.783 83 L CB -0.539 41.579 42.059 0.098 0.000 0.919 83 L HN 0.020 nan 8.230 nan 0.000 0.442 84 S N -0.507 115.199 115.700 0.010 0.000 2.368 84 S HA -0.153 4.300 4.470 -0.028 0.000 0.224 84 S C 1.525 176.092 174.600 -0.056 0.000 1.029 84 S CA 1.169 59.336 58.200 -0.055 0.000 0.988 84 S CB -0.250 62.880 63.200 -0.116 0.000 0.838 84 S HN 0.445 nan 8.310 nan 0.000 0.462 85 D N 1.412 121.787 120.400 -0.041 0.000 2.117 85 D HA -0.069 4.554 4.640 -0.028 0.000 0.197 85 D C 1.915 178.193 176.300 -0.036 0.000 0.987 85 D CA 0.610 54.579 54.000 -0.051 0.000 0.829 85 D CB -0.488 40.291 40.800 -0.035 0.000 0.961 85 D HN 0.228 nan 8.370 nan 0.000 0.460 86 L N 0.426 121.647 121.223 -0.003 0.000 2.017 86 L HA -0.161 4.163 4.340 -0.028 0.000 0.208 86 L C 1.960 178.776 176.870 -0.090 0.000 1.073 86 L CA 1.986 56.798 54.840 -0.047 0.000 0.745 86 L CB -0.731 41.295 42.059 -0.056 0.000 0.894 86 L HN 0.027 nan 8.230 nan 0.000 0.432 87 H N -0.920 118.147 119.070 -0.005 0.000 2.395 87 H HA 0.165 4.707 4.556 -0.024 0.000 0.299 87 H C 2.043 177.351 175.328 -0.033 0.000 1.070 87 H CA 1.413 57.488 56.048 0.044 0.000 1.356 87 H CB -0.178 29.682 29.762 0.165 0.000 1.401 87 H HN 0.496 nan 8.280 nan 0.000 0.524 88 A N 0.019 122.758 122.820 -0.135 0.000 1.887 88 A HA -0.054 4.249 4.320 -0.028 0.000 0.212 88 A C 2.034 179.405 177.584 -0.354 0.000 1.198 88 A CA 0.913 52.558 52.037 -0.654 0.000 0.628 88 A CB -0.006 18.405 19.000 -0.981 0.000 0.847 88 A HN 0.233 nan 8.150 nan 0.000 0.449 89 Q N -0.552 119.148 119.800 -0.165 0.000 2.089 89 Q HA 0.090 4.413 4.340 -0.028 0.000 0.195 89 Q C 2.136 178.141 176.000 0.008 0.000 0.963 89 Q CA 1.495 57.268 55.803 -0.049 0.000 0.834 89 Q CB -0.005 28.704 28.738 -0.048 0.000 0.906 89 Q HN 0.574 nan 8.270 nan 0.000 0.452 90 K N -0.313 120.081 120.400 -0.009 0.000 2.063 90 K HA 0.092 4.396 4.320 -0.028 0.000 0.204 90 K C 1.771 178.379 176.600 0.013 0.000 1.039 90 K CA 0.592 56.876 56.287 -0.005 0.000 0.957 90 K CB 0.086 32.568 32.500 -0.030 0.000 0.764 90 K HN 0.154 nan 8.250 nan 0.000 0.447 91 L N 0.281 121.511 121.223 0.011 0.000 2.270 91 L HA 0.097 4.420 4.340 -0.028 0.000 0.210 91 L C 0.435 177.405 176.870 0.166 0.000 1.104 91 L CA 0.244 55.113 54.840 0.048 0.000 0.804 91 L CB -0.108 41.937 42.059 -0.023 0.000 0.937 91 L HN 0.198 nan 8.230 nan 0.000 0.450 92 R N 0.068 120.697 120.500 0.215 0.000 3.264 92 R HA -0.136 4.187 4.340 -0.028 0.000 0.251 92 R C -0.524 176.015 176.300 0.398 0.000 0.971 92 R CA -0.175 56.151 56.100 0.376 0.000 0.658 92 R CB -2.016 28.447 30.300 0.271 0.000 1.095 92 R HN 0.056 nan 8.270 nan 0.000 0.443 93 V N 1.388 121.533 119.914 0.385 0.000 2.485 93 V HA -0.047 4.056 4.120 -0.028 0.000 0.287 93 V C 1.165 177.445 176.094 0.310 0.000 1.022 93 V CA 0.086 62.527 62.300 0.234 0.000 1.067 93 V CB 0.882 32.702 31.823 -0.005 0.000 0.967 93 V HN 0.216 nan 8.190 nan 0.000 0.479 94 D N 7.738 128.281 120.400 0.238 0.000 2.520 94 D HA 0.016 4.639 4.640 -0.028 0.000 0.243 94 D C -1.278 175.106 176.300 0.139 0.000 1.160 94 D CA -1.351 52.740 54.000 0.152 0.000 0.877 94 D CB 1.699 42.591 40.800 0.153 0.000 1.150 94 D HN 0.257 nan 8.370 nan 0.000 0.494 95 P HA -0.210 nan 4.420 nan 0.000 0.218 95 P C 1.635 178.980 177.300 0.075 0.000 1.154 95 P CA 0.787 64.007 63.100 0.200 0.000 0.872 95 P CB 0.165 31.896 31.700 0.052 0.000 0.790 96 V N -0.433 119.421 119.914 -0.100 0.000 2.439 96 V HA -0.306 3.797 4.120 -0.028 0.000 0.253 96 V C 1.829 177.480 176.094 -0.738 0.000 1.074 96 V CA 2.335 64.409 62.300 -0.375 0.000 1.076 96 V CB -1.717 29.915 31.823 -0.318 0.000 0.664 96 V HN 0.196 nan 8.190 nan 0.000 0.461 97 N N -0.344 118.085 118.700 -0.451 0.000 2.309 97 N HA -0.070 4.653 4.740 -0.028 0.000 0.182 97 N C 1.541 176.772 175.510 -0.465 0.000 1.018 97 N CA 1.083 53.851 53.050 -0.471 0.000 0.876 97 N CB -0.291 37.969 38.487 -0.377 0.000 0.972 97 N HN 0.488 nan 8.380 nan 0.000 0.434 98 F N 1.146 120.946 119.950 -0.249 0.000 2.259 98 F HA 0.018 4.540 4.527 -0.009 0.000 0.298 98 F C 2.079 177.780 175.800 -0.165 0.000 1.088 98 F CA 0.812 58.707 58.000 -0.174 0.000 1.358 98 F CB -0.028 38.879 39.000 -0.156 0.000 1.040 98 F HN -0.080 nan 8.300 nan 0.000 0.505 99 K N -0.431 119.904 120.400 -0.110 0.000 2.057 99 K HA -0.129 4.174 4.320 -0.028 0.000 0.206 99 K C 1.854 178.425 176.600 -0.049 0.000 1.050 99 K CA 1.296 57.514 56.287 -0.114 0.000 0.935 99 K CB -0.338 32.032 32.500 -0.217 0.000 0.715 99 K HN 0.086 nan 8.250 nan 0.000 0.439 100 F N 0.888 120.706 119.950 -0.220 0.000 2.102 100 F HA -0.177 4.336 4.527 -0.022 0.000 0.298 100 F C 2.163 177.874 175.800 -0.148 0.000 1.105 100 F CA 0.705 58.426 58.000 -0.466 0.000 1.239 100 F CB -1.031 37.478 39.000 -0.817 0.000 0.991 100 F HN -0.011 nan 8.300 nan 0.000 0.474 101 L N 0.509 121.778 121.223 0.077 0.000 2.056 101 L HA 0.062 4.385 4.340 -0.028 0.000 0.207 101 L C 2.442 179.400 176.870 0.148 0.000 1.078 101 L CA 2.034 56.917 54.840 0.073 0.000 0.749 101 L CB -1.492 40.556 42.059 -0.019 0.000 0.901 101 L HN 0.131 nan 8.230 nan 0.000 0.433 102 G N -1.754 107.138 108.800 0.154 0.000 2.440 102 G HA2 -0.390 3.553 3.960 -0.028 0.000 0.218 102 G HA3 -0.390 3.553 3.960 -0.028 0.000 0.218 102 G C 1.575 176.644 174.900 0.282 0.000 1.154 102 G CA 1.077 46.304 45.100 0.213 0.000 0.767 102 G HN 0.616 nan 8.290 nan 0.000 0.552 103 H N -0.030 119.143 119.070 0.172 0.000 2.353 103 H HA -0.077 4.462 4.556 -0.029 0.000 0.300 103 H C 2.450 177.882 175.328 0.174 0.000 1.090 103 H CA 1.801 57.957 56.048 0.180 0.000 1.327 103 H CB -0.610 29.275 29.762 0.205 0.000 1.383 103 H HN 0.265 nan 8.280 nan 0.000 0.508 104 C N -0.092 119.254 119.300 0.077 0.000 2.425 104 C HA -0.077 4.366 4.460 -0.028 0.000 0.277 104 C C 2.639 177.641 174.990 0.020 0.000 1.280 104 C CA 0.839 59.854 59.018 -0.004 0.000 1.744 104 C CB -1.562 26.235 27.740 0.095 0.000 1.989 104 C HN 0.646 nan 8.230 nan 0.000 0.491 105 F N 1.444 121.380 119.950 -0.022 0.000 2.095 105 F HA -0.125 4.387 4.527 -0.026 0.000 0.298 105 F C 2.116 177.884 175.800 -0.053 0.000 1.104 105 F CA 1.528 59.522 58.000 -0.010 0.000 1.232 105 F CB -0.546 38.488 39.000 0.057 0.000 0.987 105 F HN 0.098 nan 8.300 nan 0.000 0.475 106 L N -0.809 120.382 121.223 -0.054 0.000 2.079 106 L HA -0.245 4.078 4.340 -0.028 0.000 0.210 106 L C 2.392 179.091 176.870 -0.286 0.000 1.081 106 L CA 0.963 55.687 54.840 -0.194 0.000 0.752 106 L CB -0.732 41.282 42.059 -0.075 0.000 0.896 106 L HN 0.015 nan 8.230 nan 0.000 0.433 107 V N -0.848 118.900 119.914 -0.277 0.000 2.287 107 V HA -0.281 3.822 4.120 -0.028 0.000 0.248 107 V C 2.380 178.317 176.094 -0.261 0.000 1.053 107 V CA 1.691 63.831 62.300 -0.266 0.000 1.027 107 V CB -0.211 31.443 31.823 -0.282 0.000 0.646 107 V HN 0.204 nan 8.190 nan 0.000 0.447 108 V N -0.390 119.357 119.914 -0.278 0.000 2.343 108 V HA -0.227 3.876 4.120 -0.028 0.000 0.247 108 V C 2.401 178.271 176.094 -0.372 0.000 1.051 108 V CA 1.946 64.070 62.300 -0.292 0.000 1.036 108 V CB -0.408 31.248 31.823 -0.278 0.000 0.654 108 V HN 0.414 nan 8.190 nan 0.000 0.451 109 V N 0.391 120.005 119.914 -0.500 0.000 2.287 109 V HA -0.288 3.815 4.120 -0.028 0.000 0.248 109 V C 2.721 178.685 176.094 -0.217 0.000 1.053 109 V CA 2.141 64.204 62.300 -0.395 0.000 1.027 109 V CB -1.234 30.299 31.823 -0.482 0.000 0.646 109 V HN 0.568 nan 8.190 nan 0.000 0.447 110 A N -0.251 122.426 122.820 -0.238 0.000 1.933 110 A HA -0.181 4.122 4.320 -0.028 0.000 0.218 110 A C 2.196 179.659 177.584 -0.201 0.000 1.175 110 A CA 1.958 53.884 52.037 -0.185 0.000 0.628 110 A CB -0.565 18.325 19.000 -0.184 0.000 0.814 110 A HN 0.519 nan 8.150 nan 0.000 0.444 111 I N -1.380 119.025 120.570 -0.276 0.000 2.226 111 I HA -0.232 3.922 4.170 -0.028 0.000 0.245 111 I C 2.355 178.181 176.117 -0.485 0.000 1.100 111 I CA 1.313 62.378 61.300 -0.392 0.000 1.374 111 I CB -0.365 37.334 38.000 -0.502 0.000 1.057 111 I HN 0.426 nan 8.210 nan 0.000 0.413 112 H N -1.226 117.641 119.070 -0.338 0.000 2.520 112 H HA 0.127 4.666 4.556 -0.028 0.000 0.279 112 H C 0.279 175.225 175.328 -0.636 0.000 0.990 112 H CA 0.813 56.588 56.048 -0.455 0.000 1.288 112 H CB 0.360 29.796 29.762 -0.543 0.000 1.446 112 H HN 0.424 nan 8.280 nan 0.000 0.538 113 H N 0.025 119.057 119.070 -0.063 0.000 2.511 113 H HA 0.133 4.673 4.556 -0.027 0.000 0.228 113 H C -1.736 173.549 175.328 -0.073 0.000 1.424 113 H CA -1.248 54.772 56.048 -0.045 0.000 1.321 113 H CB 1.057 30.804 29.762 -0.024 0.000 1.720 113 H HN 0.164 nan 8.280 nan 0.000 0.512 114 P HA -0.165 nan 4.420 nan 0.000 0.217 114 P C 1.507 178.803 177.300 -0.007 0.000 1.150 114 P CA 1.302 64.378 63.100 -0.040 0.000 0.832 114 P CB 0.376 32.037 31.700 -0.065 0.000 0.787 115 A N 0.140 122.965 122.820 0.009 0.000 2.067 115 A HA 0.085 4.389 4.320 -0.028 0.000 0.219 115 A C 2.345 179.949 177.584 0.032 0.000 1.158 115 A CA 1.618 53.666 52.037 0.020 0.000 0.661 115 A CB -1.208 17.805 19.000 0.021 0.000 0.801 115 A HN 0.247 nan 8.150 nan 0.000 0.452 116 A N -1.335 121.514 122.820 0.048 0.000 2.072 116 A HA 0.312 4.616 4.320 -0.028 0.000 0.216 116 A C 1.095 178.692 177.584 0.021 0.000 1.156 116 A CA 0.487 52.547 52.037 0.038 0.000 0.701 116 A CB -0.186 18.840 19.000 0.044 0.000 0.816 116 A HN 0.481 nan 8.150 nan 0.000 0.458 117 L N 2.603 123.832 121.223 0.011 0.000 2.598 117 L HA 0.227 4.550 4.340 -0.028 0.000 0.241 117 L C 0.805 177.696 176.870 0.035 0.000 1.244 117 L CA 0.093 54.933 54.840 0.000 0.000 1.198 117 L CB -0.627 41.394 42.059 -0.063 0.000 1.448 117 L HN 0.354 nan 8.230 nan 0.000 0.406 118 T N -0.558 114.026 114.554 0.051 0.000 2.802 118 T HA 0.215 4.548 4.350 -0.028 0.000 0.305 118 T C -1.514 173.249 174.700 0.105 0.000 1.053 118 T CA -1.210 60.928 62.100 0.063 0.000 1.058 118 T CB 0.476 69.373 68.868 0.049 0.000 0.988 118 T HN 0.201 nan 8.240 nan 0.000 0.539 119 P HA -0.114 nan 4.420 nan 0.000 0.216 119 P C 1.482 178.836 177.300 0.091 0.000 1.153 119 P CA 1.231 64.392 63.100 0.101 0.000 0.858 119 P CB 0.074 31.804 31.700 0.049 0.000 0.789 120 E N -0.819 119.423 120.200 0.070 0.000 2.051 120 E HA -0.125 4.208 4.350 -0.028 0.000 0.192 120 E C 1.950 178.602 176.600 0.087 0.000 0.991 120 E CA 1.103 57.539 56.400 0.061 0.000 0.799 120 E CB -0.499 29.228 29.700 0.046 0.000 0.748 120 E HN -0.001 nan 8.360 nan 0.000 0.449 121 V N 0.571 120.542 119.914 0.096 0.000 2.343 121 V HA -0.286 3.817 4.120 -0.028 0.000 0.247 121 V C 2.188 178.383 176.094 0.168 0.000 1.051 121 V CA 2.161 64.525 62.300 0.106 0.000 1.036 121 V CB -0.685 31.183 31.823 0.075 0.000 0.654 121 V HN 0.414 nan 8.190 nan 0.000 0.451 122 H N 0.370 119.474 119.070 0.057 0.000 2.289 122 H HA -0.255 4.284 4.556 -0.030 0.000 0.296 122 H C 2.280 177.662 175.328 0.089 0.000 1.091 122 H CA 1.709 57.800 56.048 0.071 0.000 1.274 122 H CB 0.022 29.817 29.762 0.056 0.000 1.364 122 H HN 0.417 nan 8.280 nan 0.000 0.490 123 A N -0.056 122.863 122.820 0.165 0.000 1.908 123 A HA -0.192 4.111 4.320 -0.028 0.000 0.218 123 A C 2.587 180.250 177.584 0.131 0.000 1.181 123 A CA 1.929 54.014 52.037 0.080 0.000 0.627 123 A CB -0.748 18.265 19.000 0.022 0.000 0.818 123 A HN 0.509 nan 8.150 nan 0.000 0.445 124 S N -0.516 115.267 115.700 0.139 0.000 2.368 124 S HA -0.026 4.427 4.470 -0.028 0.000 0.224 124 S C 1.837 176.565 174.600 0.215 0.000 1.029 124 S CA 1.076 59.363 58.200 0.145 0.000 0.988 124 S CB -0.362 62.902 63.200 0.107 0.000 0.838 124 S HN 0.506 nan 8.310 nan 0.000 0.462 125 L N 1.174 122.545 121.223 0.246 0.000 2.141 125 L HA -0.156 4.167 4.340 -0.028 0.000 0.209 125 L C 2.193 179.288 176.870 0.375 0.000 1.094 125 L CA 1.581 56.625 54.840 0.340 0.000 0.763 125 L CB -0.452 41.786 42.059 0.297 0.000 0.908 125 L HN 0.309 nan 8.230 nan 0.000 0.437 126 D N -0.120 120.467 120.400 0.311 0.000 2.097 126 D HA -0.212 4.411 4.640 -0.028 0.000 0.197 126 D C 2.168 178.585 176.300 0.195 0.000 0.984 126 D CA 1.337 55.495 54.000 0.263 0.000 0.826 126 D CB 0.208 41.158 40.800 0.249 0.000 0.973 126 D HN 0.085 nan 8.370 nan 0.000 0.460 127 K N -0.850 119.658 120.400 0.179 0.000 2.063 127 K HA -0.144 4.159 4.320 -0.028 0.000 0.208 127 K C 2.025 178.713 176.600 0.146 0.000 1.048 127 K CA 1.020 57.386 56.287 0.133 0.000 0.928 127 K CB -0.340 32.233 32.500 0.121 0.000 0.713 127 K HN 0.185 nan 8.250 nan 0.000 0.442 128 F N 1.575 121.569 119.950 0.072 0.000 2.102 128 F HA -0.240 4.272 4.527 -0.025 0.000 0.298 128 F C 2.040 177.865 175.800 0.042 0.000 1.105 128 F CA 1.452 59.483 58.000 0.053 0.000 1.239 128 F CB -0.098 38.953 39.000 0.085 0.000 0.991 128 F HN -0.065 nan 8.300 nan 0.000 0.474 129 M N -0.268 119.339 119.600 0.011 0.000 2.159 129 M HA -0.216 4.247 4.480 -0.028 0.000 0.263 129 M C 2.431 178.656 176.300 -0.125 0.000 1.063 129 M CA 1.208 56.453 55.300 -0.091 0.000 1.110 129 M CB -2.123 30.556 32.600 0.131 0.000 1.374 129 M HN 0.304 nan 8.290 nan 0.000 0.411 130 C N 0.251 119.520 119.300 -0.052 0.000 2.429 130 C HA -0.085 4.358 4.460 -0.028 0.000 0.277 130 C C 3.044 177.948 174.990 -0.142 0.000 1.262 130 C CA 0.970 59.947 59.018 -0.069 0.000 1.733 130 C CB -1.375 26.355 27.740 -0.015 0.000 2.010 130 C HN 0.649 nan 8.230 nan 0.000 0.483 131 A N 0.337 123.057 122.820 -0.166 0.000 1.877 131 A HA -0.110 4.193 4.320 -0.028 0.000 0.216 131 A C 2.294 179.701 177.584 -0.296 0.000 1.186 131 A CA 2.203 54.121 52.037 -0.197 0.000 0.620 131 A CB -0.813 18.095 19.000 -0.153 0.000 0.822 131 A HN 0.361 nan 8.150 nan 0.000 0.443 132 V N 0.069 119.717 119.914 -0.443 0.000 2.332 132 V HA -0.209 3.895 4.120 -0.028 0.000 0.248 132 V C 2.839 178.695 176.094 -0.397 0.000 1.055 132 V CA 1.978 64.013 62.300 -0.441 0.000 1.038 132 V CB -1.580 29.916 31.823 -0.545 0.000 0.651 132 V HN 0.627 nan 8.190 nan 0.000 0.450 133 G N -0.252 108.332 108.800 -0.361 0.000 2.476 133 G HA2 -0.281 3.663 3.960 -0.028 0.000 0.218 133 G HA3 -0.281 3.663 3.960 -0.028 0.000 0.218 133 G C 1.743 176.297 174.900 -0.577 0.000 1.164 133 G CA 1.231 46.027 45.100 -0.506 0.000 0.768 133 G HN 0.637 nan 8.290 nan 0.000 0.560 134 A N -0.228 122.386 122.820 -0.343 0.000 1.930 134 A HA 0.179 4.483 4.320 -0.028 0.000 0.217 134 A C 2.596 180.024 177.584 -0.259 0.000 1.175 134 A CA 1.654 53.538 52.037 -0.256 0.000 0.627 134 A CB -0.446 18.459 19.000 -0.160 0.000 0.815 134 A HN 0.263 nan 8.150 nan 0.000 0.443 135 V N 0.194 119.944 119.914 -0.274 0.000 2.343 135 V HA -0.219 3.884 4.120 -0.028 0.000 0.247 135 V C 2.382 178.304 176.094 -0.286 0.000 1.051 135 V CA 1.838 63.995 62.300 -0.237 0.000 1.036 135 V CB -0.655 31.041 31.823 -0.210 0.000 0.654 135 V HN 0.577 nan 8.190 nan 0.000 0.451 136 L N 0.577 121.546 121.223 -0.423 0.000 2.478 136 L HA -0.032 4.291 4.340 -0.028 0.000 0.223 136 L C 2.002 178.602 176.870 -0.450 0.000 1.140 136 L CA 1.492 56.060 54.840 -0.454 0.000 0.842 136 L CB -0.618 41.068 42.059 -0.622 0.000 0.953 136 L HN 0.570 nan 8.230 nan 0.000 0.452 137 T N -4.937 109.342 114.554 -0.458 0.000 3.129 137 T HA 0.376 4.709 4.350 -0.028 0.000 0.267 137 T C 1.422 176.007 174.700 -0.191 0.000 1.018 137 T CA 0.320 62.271 62.100 -0.248 0.000 0.903 137 T CB 0.622 69.473 68.868 -0.028 0.000 1.067 137 T HN 0.140 nan 8.240 nan 0.000 0.549 138 A N 3.103 125.784 122.820 -0.232 0.000 1.821 138 A HA 0.101 4.405 4.320 -0.028 0.000 0.215 138 A C 2.028 179.542 177.584 -0.116 0.000 1.214 138 A CA 1.007 52.966 52.037 -0.130 0.000 0.608 138 A CB -0.661 18.261 19.000 -0.130 0.000 0.862 138 A HN 0.441 nan 8.150 nan 0.000 0.448 139 K N -0.471 119.822 120.400 -0.178 0.000 2.640 139 K HA -0.022 4.281 4.320 -0.028 0.000 0.193 139 K C -0.668 175.892 176.600 -0.067 0.000 1.036 139 K CA 0.007 56.227 56.287 -0.113 0.000 0.962 139 K CB -0.692 31.740 32.500 -0.112 0.000 0.791 139 K HN 0.576 nan 8.250 nan 0.000 0.491 140 Y N 1.202 121.493 120.300 -0.015 0.000 2.895 140 Y HA -0.170 4.359 4.550 -0.034 0.000 0.334 140 Y C 0.912 176.807 175.900 -0.008 0.000 1.261 140 Y CA 0.174 58.271 58.100 -0.006 0.000 1.560 140 Y CB 0.345 38.801 38.460 -0.006 0.000 1.253 140 Y HN 0.042 nan 8.280 nan 0.000 0.582 141 R N 0.000 120.602 120.500 0.170 0.000 2.786 141 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 141 R CA 0.000 56.153 56.100 0.087 0.000 0.921 141 R CB 0.000 30.331 30.300 0.052 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535