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 3fmt_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTIEVDDEL YSYIASHTKH IGESRSDILR RMLKFXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK PVKTIKDKVR AMRELLLSDE YAEQKRAVNR FMLLLSTLYS DATA SEQUENCE LDAQAFAEAT ESLHGRTRVY FAADEQTLLK NGNQTKPKHV PGTPYWVITN DATA SEQUENCE TNTGRKCSMI EHIMQSMQFP AELIEKVCGT I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.213 121.613 120.400 0.001 0.000 2.295 2 K HA 0.857 5.176 4.320 -0.001 0.000 0.239 2 K C -0.513 176.084 176.600 -0.004 0.000 0.991 2 K CA -0.617 55.669 56.287 -0.002 0.000 0.845 2 K CB 2.248 34.746 32.500 -0.002 0.000 1.197 2 K HN 0.646 nan 8.250 nan 0.000 0.441 3 T N 2.076 116.627 114.554 -0.005 0.000 2.824 3 T HA 0.554 4.903 4.350 -0.001 0.000 0.282 3 T C -0.009 174.687 174.700 -0.006 0.000 0.993 3 T CA -0.719 61.378 62.100 -0.005 0.000 0.967 3 T CB 0.650 69.514 68.868 -0.006 0.000 0.960 3 T HN 0.549 nan 8.240 nan 0.000 0.441 4 I N -0.403 120.165 120.570 -0.005 0.000 2.740 4 I HA 0.723 4.892 4.170 -0.001 0.000 0.303 4 I C -0.742 175.375 176.117 -0.001 0.000 1.044 4 I CA -1.042 60.255 61.300 -0.005 0.000 1.064 4 I CB 2.408 40.404 38.000 -0.007 0.000 1.249 4 I HN 0.424 nan 8.210 nan 0.000 0.433 5 E N 4.411 124.608 120.200 -0.005 0.000 2.145 5 E HA 0.474 4.824 4.350 -0.001 0.000 0.270 5 E C -0.826 175.775 176.600 0.002 0.000 0.906 5 E CA -0.820 55.575 56.400 -0.008 0.000 0.761 5 E CB 2.630 32.319 29.700 -0.019 0.000 1.116 5 E HN 0.604 nan 8.360 nan 0.000 0.408 6 V N -0.099 119.825 119.914 0.016 0.000 2.732 6 V HA 0.404 4.523 4.120 -0.001 0.000 0.310 6 V C -0.119 175.992 176.094 0.028 0.000 1.053 6 V CA -1.142 61.181 62.300 0.037 0.000 0.957 6 V CB 1.506 33.383 31.823 0.089 0.000 1.018 6 V HN 0.654 nan 8.190 nan 0.000 0.452 7 D N 1.433 121.851 120.400 0.030 0.000 2.363 7 D HA 0.095 4.734 4.640 -0.001 0.000 0.240 7 D C 0.524 176.856 176.300 0.053 0.000 1.236 7 D CA -0.125 53.888 54.000 0.022 0.000 0.927 7 D CB 0.404 41.213 40.800 0.015 0.000 1.150 7 D HN 0.513 nan 8.370 nan 0.000 0.458 8 D N -0.617 119.804 120.400 0.035 0.000 2.123 8 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 8 D C 1.560 177.939 176.300 0.131 0.000 0.992 8 D CA 1.181 55.220 54.000 0.064 0.000 0.833 8 D CB -0.169 40.649 40.800 0.031 0.000 0.954 8 D HN 0.732 nan 8.370 nan 0.000 0.455 9 E N 0.055 120.307 120.200 0.087 0.000 2.028 9 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 9 E C 2.131 178.799 176.600 0.112 0.000 0.988 9 E CA 0.393 56.843 56.400 0.084 0.000 0.799 9 E CB -0.127 29.593 29.700 0.034 0.000 0.755 9 E HN 0.073 nan 8.360 nan 0.000 0.447 10 L N 0.690 121.968 121.223 0.090 0.000 2.187 10 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 10 L C 2.067 179.043 176.870 0.177 0.000 1.100 10 L CA 1.672 56.574 54.840 0.102 0.000 0.765 10 L CB -0.648 41.447 42.059 0.059 0.000 0.904 10 L HN 0.302 nan 8.230 nan 0.000 0.437 11 Y N -0.729 119.605 120.300 0.057 0.000 2.153 11 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 11 Y C 2.593 178.531 175.900 0.064 0.000 1.127 11 Y CA 1.860 59.988 58.100 0.047 0.000 1.131 11 Y CB -0.261 38.213 38.460 0.024 0.000 0.995 11 Y HN 0.189 nan 8.280 nan 0.000 0.505 12 S N -0.171 115.586 115.700 0.095 0.000 2.400 12 S HA -0.249 4.221 4.470 -0.001 0.000 0.232 12 S C 1.624 176.231 174.600 0.011 0.000 1.025 12 S CA 1.483 59.688 58.200 0.007 0.000 0.993 12 S CB -0.785 62.478 63.200 0.104 0.000 0.808 12 S HN 0.647 nan 8.310 nan 0.000 0.478 13 Y N 2.235 122.509 120.300 -0.043 0.000 2.089 13 Y HA -0.128 4.422 4.550 -0.001 0.000 0.282 13 Y C 1.959 177.835 175.900 -0.039 0.000 1.139 13 Y CA 1.234 59.325 58.100 -0.015 0.000 1.123 13 Y CB -0.584 37.861 38.460 -0.025 0.000 0.980 13 Y HN 0.167 nan 8.280 nan 0.000 0.493 14 I N 0.097 120.611 120.570 -0.092 0.000 2.194 14 I HA -0.385 3.785 4.170 -0.001 0.000 0.246 14 I C 2.637 178.620 176.117 -0.223 0.000 1.093 14 I CA 1.365 62.539 61.300 -0.210 0.000 1.355 14 I CB -0.916 36.999 38.000 -0.141 0.000 1.046 14 I HN 0.337 nan 8.210 nan 0.000 0.413 15 A N 0.813 123.454 122.820 -0.299 0.000 1.940 15 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 15 A C 2.473 179.957 177.584 -0.167 0.000 1.176 15 A CA 2.254 54.118 52.037 -0.289 0.000 0.631 15 A CB -0.785 17.975 19.000 -0.400 0.000 0.814 15 A HN 0.556 nan 8.150 nan 0.000 0.446 16 S N -1.313 114.309 115.700 -0.131 0.000 2.481 16 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 16 S C 1.385 175.902 174.600 -0.139 0.000 0.996 16 S CA 1.155 59.291 58.200 -0.108 0.000 0.942 16 S CB -0.645 62.507 63.200 -0.080 0.000 0.768 16 S HN 0.646 nan 8.310 nan 0.000 0.520 17 H N 1.528 120.433 119.070 -0.275 0.000 2.543 17 H HA 0.324 4.879 4.556 -0.001 0.000 0.269 17 H C 0.028 175.247 175.328 -0.181 0.000 1.005 17 H CA 0.270 56.175 56.048 -0.239 0.000 1.146 17 H CB -0.396 29.197 29.762 -0.281 0.000 1.353 17 H HN 0.303 nan 8.280 nan 0.000 0.595 18 T N 0.652 115.147 114.554 -0.098 0.000 2.817 18 T HA 0.009 4.358 4.350 -0.001 0.000 0.295 18 T C 1.230 175.849 174.700 -0.134 0.000 0.958 18 T CA 0.209 62.229 62.100 -0.132 0.000 1.157 18 T CB 1.037 69.826 68.868 -0.132 0.000 0.898 18 T HN 0.400 nan 8.240 nan 0.000 0.536 19 K N 1.755 122.052 120.400 -0.171 0.000 2.102 19 K HA 0.075 4.395 4.320 -0.001 0.000 0.208 19 K C 0.979 177.544 176.600 -0.059 0.000 1.027 19 K CA 0.436 56.666 56.287 -0.096 0.000 0.958 19 K CB 0.181 32.671 32.500 -0.017 0.000 0.819 19 K HN 0.776 nan 8.250 nan 0.000 0.453 20 H N -0.577 118.448 119.070 -0.074 0.000 2.710 20 H HA 0.255 4.810 4.556 -0.001 0.000 0.361 20 H C -0.110 175.072 175.328 -0.244 0.000 1.175 20 H CA -0.968 54.990 56.048 -0.150 0.000 1.206 20 H CB 1.031 30.686 29.762 -0.178 0.000 1.750 20 H HN -0.106 nan 8.280 nan 0.000 0.553 21 I N 1.120 121.580 120.570 -0.183 0.000 2.775 21 I HA -0.050 4.120 4.170 -0.001 0.000 0.290 21 I C 1.589 177.605 176.117 -0.168 0.000 1.203 21 I CA 2.152 63.353 61.300 -0.165 0.000 1.433 21 I CB 0.270 38.209 38.000 -0.101 0.000 1.354 21 I HN 1.139 nan 8.210 nan 0.000 0.579 22 G N 5.037 113.780 108.800 -0.094 0.000 2.176 22 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.253 22 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.253 22 G C 0.196 175.078 174.900 -0.029 0.000 0.979 22 G CA 0.277 45.353 45.100 -0.040 0.000 0.641 22 G HN 0.757 nan 8.290 nan 0.000 0.530 23 E N 0.972 121.115 120.200 -0.095 0.000 2.373 23 E HA 0.587 4.937 4.350 -0.001 0.000 0.263 23 E C 0.627 177.190 176.600 -0.062 0.000 1.073 23 E CA -0.068 56.280 56.400 -0.087 0.000 0.894 23 E CB 1.054 30.605 29.700 -0.249 0.000 1.008 23 E HN 0.606 nan 8.360 nan 0.000 0.420 24 S N 1.962 117.649 115.700 -0.022 0.000 2.672 24 S HA 0.267 4.736 4.470 -0.001 0.000 0.276 24 S C 1.035 175.619 174.600 -0.026 0.000 1.207 24 S CA -0.997 57.196 58.200 -0.012 0.000 1.002 24 S CB 1.573 64.782 63.200 0.015 0.000 0.998 24 S HN 0.526 nan 8.310 nan 0.000 0.542 25 R N 1.354 121.843 120.500 -0.019 0.000 2.117 25 R HA -0.072 4.267 4.340 -0.001 0.000 0.243 25 R C 2.372 178.656 176.300 -0.027 0.000 1.143 25 R CA 1.696 57.779 56.100 -0.028 0.000 0.968 25 R CB -1.999 28.300 30.300 -0.001 0.000 0.863 25 R HN 0.750 nan 8.270 nan 0.000 0.444 26 S N 1.671 117.364 115.700 -0.012 0.000 2.353 26 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 26 S C 1.427 176.033 174.600 0.009 0.000 1.035 26 S CA 1.578 59.771 58.200 -0.011 0.000 1.025 26 S CB -0.319 62.887 63.200 0.010 0.000 0.902 26 S HN 0.289 nan 8.310 nan 0.000 0.440 27 D N 1.644 122.060 120.400 0.025 0.000 2.103 27 D HA -0.102 4.537 4.640 -0.001 0.000 0.190 27 D C 1.954 178.265 176.300 0.017 0.000 0.997 27 D CA 1.140 55.166 54.000 0.042 0.000 0.833 27 D CB -0.569 40.248 40.800 0.027 0.000 0.961 27 D HN 0.348 nan 8.370 nan 0.000 0.447 28 I N 0.648 121.201 120.570 -0.028 0.000 2.151 28 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 28 I C 2.630 178.730 176.117 -0.029 0.000 1.080 28 I CA 0.799 62.074 61.300 -0.041 0.000 1.339 28 I CB -0.312 37.643 38.000 -0.075 0.000 1.039 28 I HN 0.022 nan 8.210 nan 0.000 0.409 29 L N 0.316 121.516 121.223 -0.039 0.000 1.994 29 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 29 L C 2.887 179.750 176.870 -0.012 0.000 1.071 29 L CA 1.530 56.340 54.840 -0.049 0.000 0.745 29 L CB -0.517 41.498 42.059 -0.073 0.000 0.892 29 L HN 0.199 nan 8.230 nan 0.000 0.431 30 R N -0.440 120.075 120.500 0.025 0.000 2.127 30 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 30 R C 2.327 178.730 176.300 0.172 0.000 1.134 30 R CA 1.523 57.721 56.100 0.164 0.000 0.975 30 R CB -0.414 30.080 30.300 0.324 0.000 0.865 30 R HN 0.333 nan 8.270 nan 0.000 0.447 31 R N 0.984 121.548 120.500 0.107 0.000 2.075 31 R HA -0.054 4.286 4.340 -0.001 0.000 0.232 31 R C 1.915 178.263 176.300 0.079 0.000 1.126 31 R CA 1.421 57.576 56.100 0.092 0.000 0.963 31 R CB -0.041 30.303 30.300 0.073 0.000 0.858 31 R HN 0.150 nan 8.270 nan 0.000 0.435 32 M N 0.185 119.812 119.600 0.045 0.000 2.619 32 M HA 0.008 4.487 4.480 -0.001 0.000 0.251 32 M C 1.125 177.448 176.300 0.039 0.000 1.106 32 M CA 0.877 56.189 55.300 0.019 0.000 1.086 32 M CB 0.430 32.974 32.600 -0.094 0.000 1.465 32 M HN 0.212 nan 8.290 nan 0.000 0.506 33 L N -1.007 120.257 121.223 0.068 0.000 2.817 33 L HA 0.171 4.511 4.340 -0.001 0.000 0.248 33 L C 0.552 177.494 176.870 0.121 0.000 1.133 33 L CA 0.001 54.893 54.840 0.086 0.000 0.935 33 L CB 0.275 42.382 42.059 0.080 0.000 1.266 33 L HN 0.177 nan 8.230 nan 0.000 0.535 34 K N -0.513 119.961 120.400 0.123 0.000 3.391 34 K HA -0.248 4.072 4.320 -0.001 0.000 0.307 34 K C 0.224 176.904 176.600 0.134 0.000 1.304 34 K CA 0.642 56.992 56.287 0.105 0.000 0.904 34 K CB -1.744 30.800 32.500 0.074 0.000 1.293 34 K HN 0.264 nan 8.250 nan 0.000 0.470 61 P HA 0.156 nan 4.420 nan 0.000 0.268 61 P C -1.062 176.216 177.300 -0.037 0.000 1.204 61 P CA -0.409 62.673 63.100 -0.030 0.000 0.768 61 P CB 0.856 32.542 31.700 -0.024 0.000 0.842 62 V N 2.341 122.230 119.914 -0.041 0.000 3.040 62 V HA 0.316 4.436 4.120 -0.001 0.000 0.312 62 V C -0.139 175.928 176.094 -0.046 0.000 1.115 62 V CA -1.146 61.125 62.300 -0.049 0.000 0.998 62 V CB 2.469 34.256 31.823 -0.059 0.000 1.042 62 V HN 0.557 nan 8.190 nan 0.000 0.433 63 K N 1.934 122.306 120.400 -0.046 0.000 2.276 63 K HA 0.321 4.641 4.320 -0.001 0.000 0.259 63 K C 0.245 176.814 176.600 -0.053 0.000 1.001 63 K CA 0.177 56.440 56.287 -0.040 0.000 0.927 63 K CB 0.436 32.918 32.500 -0.030 0.000 0.969 63 K HN 0.907 nan 8.250 nan 0.000 0.490 64 T N -1.453 113.073 114.554 -0.047 0.000 2.813 64 T HA 0.077 4.426 4.350 -0.001 0.000 0.297 64 T C 1.600 176.255 174.700 -0.076 0.000 1.036 64 T CA -0.751 61.315 62.100 -0.057 0.000 1.044 64 T CB 0.411 69.254 68.868 -0.042 0.000 0.993 64 T HN 0.342 nan 8.240 nan 0.000 0.535 65 I N 0.968 121.479 120.570 -0.097 0.000 2.264 65 I HA -0.127 4.043 4.170 -0.001 0.000 0.248 65 I C 2.505 178.577 176.117 -0.075 0.000 1.111 65 I CA 1.648 62.867 61.300 -0.135 0.000 1.382 65 I CB -1.043 36.873 38.000 -0.140 0.000 1.060 65 I HN 0.799 nan 8.210 nan 0.000 0.418 66 K N 0.429 120.804 120.400 -0.042 0.000 2.057 66 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 66 K C 1.723 178.325 176.600 0.002 0.000 1.049 66 K CA 1.460 57.740 56.287 -0.013 0.000 0.931 66 K CB -0.120 32.372 32.500 -0.014 0.000 0.714 66 K HN 0.270 nan 8.250 nan 0.000 0.440 67 D N 0.860 121.255 120.400 -0.008 0.000 2.117 67 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 67 D C 1.720 178.036 176.300 0.026 0.000 0.987 67 D CA 1.217 55.218 54.000 0.003 0.000 0.829 67 D CB 0.015 40.809 40.800 -0.009 0.000 0.961 67 D HN 0.172 nan 8.370 nan 0.000 0.460 68 K N 0.360 120.775 120.400 0.026 0.000 2.026 68 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 68 K C 2.215 178.955 176.600 0.234 0.000 1.048 68 K CA 0.696 57.047 56.287 0.107 0.000 0.929 68 K CB -0.176 32.317 32.500 -0.011 0.000 0.713 68 K HN -0.014 nan 8.250 nan 0.000 0.439 69 V N 1.476 121.502 119.914 0.186 0.000 2.407 69 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 69 V C 2.432 178.583 176.094 0.095 0.000 1.055 69 V CA 1.702 64.122 62.300 0.201 0.000 1.049 69 V CB -0.525 31.377 31.823 0.131 0.000 0.662 69 V HN 0.326 nan 8.190 nan 0.000 0.455 70 R N 0.350 120.885 120.500 0.057 0.000 2.070 70 R HA -0.183 4.156 4.340 -0.001 0.000 0.233 70 R C 2.349 178.658 176.300 0.015 0.000 1.137 70 R CA 1.792 57.907 56.100 0.026 0.000 0.945 70 R CB -0.526 29.783 30.300 0.016 0.000 0.845 70 R HN 0.464 nan 8.270 nan 0.000 0.430 71 A N 0.907 123.743 122.820 0.026 0.000 1.940 71 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 71 A C 2.174 179.744 177.584 -0.024 0.000 1.176 71 A CA 1.644 53.686 52.037 0.008 0.000 0.631 71 A CB -0.388 18.627 19.000 0.026 0.000 0.814 71 A HN 0.316 nan 8.150 nan 0.000 0.446 72 M N -0.931 118.655 119.600 -0.024 0.000 2.200 72 M HA -0.044 4.435 4.480 -0.001 0.000 0.265 72 M C 2.205 178.430 176.300 -0.125 0.000 1.066 72 M CA 1.342 56.574 55.300 -0.113 0.000 1.127 72 M CB -1.121 31.370 32.600 -0.181 0.000 1.379 72 M HN 0.422 nan 8.290 nan 0.000 0.420 73 R N 0.149 120.608 120.500 -0.068 0.000 2.066 73 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 73 R C 2.106 178.366 176.300 -0.066 0.000 1.131 73 R CA 1.227 57.289 56.100 -0.064 0.000 0.955 73 R CB -0.264 30.020 30.300 -0.027 0.000 0.851 73 R HN 0.501 nan 8.270 nan 0.000 0.432 74 E N 0.660 120.831 120.200 -0.047 0.000 2.097 74 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 74 E C 1.971 178.534 176.600 -0.060 0.000 1.000 74 E CA 1.184 57.561 56.400 -0.038 0.000 0.804 74 E CB -0.177 29.509 29.700 -0.023 0.000 0.740 74 E HN 0.115 nan 8.360 nan 0.000 0.454 75 L N 1.167 122.329 121.223 -0.103 0.000 2.017 75 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 75 L C 2.137 178.851 176.870 -0.261 0.000 1.073 75 L CA 1.557 56.302 54.840 -0.159 0.000 0.745 75 L CB -0.490 41.441 42.059 -0.214 0.000 0.894 75 L HN 0.116 nan 8.230 nan 0.000 0.432 76 L N -1.131 119.899 121.223 -0.323 0.000 2.127 76 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 76 L C 2.351 179.182 176.870 -0.066 0.000 1.089 76 L CA 1.216 55.857 54.840 -0.332 0.000 0.757 76 L CB -0.430 41.498 42.059 -0.219 0.000 0.899 76 L HN 0.355 nan 8.230 nan 0.000 0.434 77 L N -1.015 120.184 121.223 -0.040 0.000 2.477 77 L HA 0.047 4.386 4.340 -0.001 0.000 0.220 77 L C 1.566 178.459 176.870 0.038 0.000 1.106 77 L CA -0.264 54.584 54.840 0.014 0.000 0.851 77 L CB -0.195 41.864 42.059 0.001 0.000 0.994 77 L HN 0.260 nan 8.230 nan 0.000 0.462 78 S N -0.583 115.136 115.700 0.032 0.000 2.566 78 S HA -0.079 4.390 4.470 -0.001 0.000 0.280 78 S C 0.793 175.443 174.600 0.084 0.000 1.343 78 S CA -0.411 57.819 58.200 0.050 0.000 1.036 78 S CB 0.917 64.144 63.200 0.044 0.000 0.866 78 S HN 0.110 nan 8.310 nan 0.000 0.526 79 D N 1.032 121.468 120.400 0.059 0.000 2.097 79 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 79 D C 1.839 178.177 176.300 0.063 0.000 0.984 79 D CA 1.635 55.667 54.000 0.053 0.000 0.826 79 D CB -0.512 40.307 40.800 0.032 0.000 0.973 79 D HN 0.908 nan 8.370 nan 0.000 0.460 80 E N -0.712 119.528 120.200 0.067 0.000 2.114 80 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 80 E C 1.955 178.614 176.600 0.098 0.000 1.008 80 E CA 1.003 57.444 56.400 0.068 0.000 0.810 80 E CB -0.163 29.578 29.700 0.068 0.000 0.739 80 E HN 0.328 nan 8.360 nan 0.000 0.456 81 Y N 0.119 120.418 120.300 -0.002 0.000 2.263 81 Y HA -0.048 4.502 4.550 -0.001 0.000 0.292 81 Y C 2.030 177.931 175.900 0.003 0.000 1.130 81 Y CA 1.332 59.432 58.100 -0.000 0.000 1.179 81 Y CB -0.386 38.072 38.460 -0.003 0.000 0.998 81 Y HN 0.148 nan 8.280 nan 0.000 0.532 82 A N -0.010 122.840 122.820 0.050 0.000 1.969 82 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 82 A C 2.034 179.580 177.584 -0.063 0.000 1.169 82 A CA 1.697 53.720 52.037 -0.024 0.000 0.635 82 A CB -0.582 18.434 19.000 0.026 0.000 0.810 82 A HN 0.587 nan 8.150 nan 0.000 0.445 83 E N 0.248 120.427 120.200 -0.036 0.000 2.204 83 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 83 E C 0.083 176.645 176.600 -0.063 0.000 0.990 83 E CA 0.295 56.674 56.400 -0.036 0.000 0.821 83 E CB -0.066 29.627 29.700 -0.012 0.000 0.750 83 E HN 0.553 nan 8.360 nan 0.000 0.477 84 Q N 1.249 120.985 119.800 -0.106 0.000 2.255 84 Q HA -0.028 4.312 4.340 -0.001 0.000 0.280 84 Q C 0.601 176.525 176.000 -0.126 0.000 1.068 84 Q CA 0.677 56.405 55.803 -0.126 0.000 0.911 84 Q CB 0.794 29.412 28.738 -0.200 0.000 1.157 84 Q HN 0.198 nan 8.270 nan 0.000 0.380 85 K N 2.173 122.526 120.400 -0.079 0.000 2.031 85 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 85 K C 0.495 177.056 176.600 -0.066 0.000 1.049 85 K CA 1.065 57.314 56.287 -0.063 0.000 0.939 85 K CB 0.269 32.745 32.500 -0.040 0.000 0.717 85 K HN 0.402 nan 8.250 nan 0.000 0.438 86 R N -1.199 119.266 120.500 -0.059 0.000 2.888 86 R HA 0.388 4.728 4.340 -0.001 0.000 0.266 86 R C 0.700 176.974 176.300 -0.044 0.000 1.020 86 R CA -0.262 55.809 56.100 -0.048 0.000 0.963 86 R CB 1.240 31.520 30.300 -0.033 0.000 1.197 86 R HN -0.006 nan 8.270 nan 0.000 0.481 87 A N 0.903 123.702 122.820 -0.034 0.000 1.859 87 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 87 A C 1.986 179.592 177.584 0.036 0.000 1.209 87 A CA 2.327 54.357 52.037 -0.011 0.000 0.639 87 A CB -0.990 17.991 19.000 -0.030 0.000 0.835 87 A HN 0.467 nan 8.150 nan 0.000 0.450 88 V N 1.014 120.935 119.914 0.011 0.000 2.363 88 V HA -0.346 3.773 4.120 -0.001 0.000 0.254 88 V C 2.140 178.313 176.094 0.131 0.000 1.074 88 V CA 2.816 65.156 62.300 0.067 0.000 1.069 88 V CB -0.890 30.943 31.823 0.015 0.000 0.659 88 V HN 0.666 nan 8.190 nan 0.000 0.455 89 N N -0.120 118.613 118.700 0.054 0.000 2.171 89 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 89 N C 1.931 177.462 175.510 0.036 0.000 1.021 89 N CA 1.544 54.612 53.050 0.030 0.000 0.854 89 N CB -0.408 38.067 38.487 -0.020 0.000 0.994 89 N HN 0.532 nan 8.380 nan 0.000 0.426 90 R N 0.159 120.661 120.500 0.003 0.000 2.073 90 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 90 R C 2.075 178.507 176.300 0.219 0.000 1.134 90 R CA 0.915 57.035 56.100 0.033 0.000 0.952 90 R CB -0.561 29.682 30.300 -0.095 0.000 0.850 90 R HN 0.138 nan 8.270 nan 0.000 0.433 91 F N 1.611 121.596 119.950 0.060 0.000 2.063 91 F HA -0.342 4.184 4.527 -0.001 0.000 0.298 91 F C 2.226 178.075 175.800 0.081 0.000 1.109 91 F CA 1.749 59.791 58.000 0.071 0.000 1.212 91 F CB -0.161 38.857 39.000 0.030 0.000 0.973 91 F HN -0.074 nan 8.300 nan 0.000 0.480 92 M N -0.624 119.012 119.600 0.059 0.000 2.086 92 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 92 M C 2.305 178.569 176.300 -0.059 0.000 1.067 92 M CA 1.327 56.590 55.300 -0.062 0.000 1.116 92 M CB -1.634 30.974 32.600 0.015 0.000 1.348 92 M HN 0.343 nan 8.290 nan 0.000 0.407 93 L N 0.645 121.882 121.223 0.024 0.000 2.127 93 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 93 L C 2.195 179.085 176.870 0.033 0.000 1.089 93 L CA 1.515 56.386 54.840 0.050 0.000 0.757 93 L CB -0.802 41.338 42.059 0.134 0.000 0.899 93 L HN 0.220 nan 8.230 nan 0.000 0.434 94 L N -1.666 119.579 121.223 0.036 0.000 2.046 94 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 94 L C 2.426 179.263 176.870 -0.055 0.000 1.077 94 L CA 1.245 56.073 54.840 -0.021 0.000 0.747 94 L CB -0.406 41.649 42.059 -0.006 0.000 0.896 94 L HN 0.294 nan 8.230 nan 0.000 0.432 95 L N -1.388 119.775 121.223 -0.100 0.000 2.027 95 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 95 L C 2.721 179.532 176.870 -0.099 0.000 1.074 95 L CA 1.037 55.863 54.840 -0.023 0.000 0.745 95 L CB -0.607 41.431 42.059 -0.035 0.000 0.898 95 L HN 0.138 nan 8.230 nan 0.000 0.433 96 S N -0.522 115.112 115.700 -0.111 0.000 2.372 96 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 96 S C 2.010 176.576 174.600 -0.057 0.000 1.044 96 S CA 2.125 60.261 58.200 -0.108 0.000 1.050 96 S CB -0.452 62.703 63.200 -0.075 0.000 0.901 96 S HN 0.469 nan 8.310 nan 0.000 0.447 97 T N 2.685 117.215 114.554 -0.040 0.000 2.737 97 T HA 0.056 4.405 4.350 -0.001 0.000 0.265 97 T C 1.803 176.496 174.700 -0.012 0.000 1.038 97 T CA 0.941 63.026 62.100 -0.025 0.000 1.144 97 T CB -0.445 68.400 68.868 -0.039 0.000 0.866 97 T HN 0.231 nan 8.240 nan 0.000 0.434 98 L N -0.241 120.982 121.223 -0.001 0.000 2.012 98 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 98 L C 2.399 179.295 176.870 0.043 0.000 1.073 98 L CA 1.779 56.674 54.840 0.091 0.000 0.748 98 L CB -0.614 41.577 42.059 0.220 0.000 0.891 98 L HN 0.296 nan 8.230 nan 0.000 0.431 99 Y N 0.695 120.774 120.300 -0.368 0.000 2.224 99 Y HA -0.308 4.242 4.550 -0.001 0.000 0.289 99 Y C 2.930 178.708 175.900 -0.203 0.000 1.146 99 Y CA 1.694 59.453 58.100 -0.569 0.000 1.182 99 Y CB -0.151 37.749 38.460 -0.934 0.000 0.983 99 Y HN 0.258 nan 8.280 nan 0.000 0.524 100 S N -0.325 115.335 115.700 -0.067 0.000 2.447 100 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 100 S C 1.780 176.318 174.600 -0.103 0.000 1.006 100 S CA 1.275 59.435 58.200 -0.068 0.000 0.957 100 S CB -0.772 62.433 63.200 0.009 0.000 0.773 100 S HN 0.556 nan 8.310 nan 0.000 0.507 101 L N 0.340 121.525 121.223 -0.064 0.000 2.131 101 L HA 0.257 4.597 4.340 -0.001 0.000 0.206 101 L C 0.468 177.301 176.870 -0.062 0.000 1.087 101 L CA 0.815 55.644 54.840 -0.019 0.000 0.767 101 L CB -0.128 41.984 42.059 0.089 0.000 0.917 101 L HN 0.332 nan 8.230 nan 0.000 0.441 102 D N -1.130 119.208 120.400 -0.102 0.000 2.351 102 D HA 0.254 4.893 4.640 -0.001 0.000 0.235 102 D C 0.457 176.651 176.300 -0.176 0.000 1.331 102 D CA 0.146 54.076 54.000 -0.115 0.000 0.959 102 D CB 1.339 42.105 40.800 -0.056 0.000 1.432 102 D HN 0.013 nan 8.370 nan 0.000 0.544 103 A N 3.128 125.735 122.820 -0.355 0.000 1.883 103 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 103 A C 1.910 179.471 177.584 -0.039 0.000 1.186 103 A CA 1.362 53.106 52.037 -0.489 0.000 0.624 103 A CB -0.204 18.486 19.000 -0.516 0.000 0.822 103 A HN 0.557 nan 8.150 nan 0.000 0.444 104 Q N -0.456 119.332 119.800 -0.021 0.000 2.014 104 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 104 Q C 2.512 178.544 176.000 0.053 0.000 0.993 104 Q CA 1.911 57.736 55.803 0.037 0.000 0.850 104 Q CB -0.975 27.764 28.738 0.001 0.000 0.916 104 Q HN 0.657 nan 8.270 nan 0.000 0.417 105 A N 0.519 123.354 122.820 0.025 0.000 1.883 105 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 105 A C 2.030 179.641 177.584 0.045 0.000 1.186 105 A CA 1.520 53.567 52.037 0.016 0.000 0.624 105 A CB -1.046 17.950 19.000 -0.008 0.000 0.822 105 A HN 0.363 nan 8.150 nan 0.000 0.444 106 F N 0.934 120.856 119.950 -0.046 0.000 2.065 106 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 106 F C 2.601 178.342 175.800 -0.099 0.000 1.112 106 F CA 1.643 59.612 58.000 -0.051 0.000 1.212 106 F CB -0.495 38.526 39.000 0.035 0.000 0.975 106 F HN 0.280 nan 8.300 nan 0.000 0.476 107 A N 0.150 123.101 122.820 0.219 0.000 1.873 107 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 107 A C 2.113 179.673 177.584 -0.041 0.000 1.193 107 A CA 2.233 54.352 52.037 0.138 0.000 0.629 107 A CB -1.129 18.058 19.000 0.311 0.000 0.826 107 A HN 0.605 nan 8.150 nan 0.000 0.447 108 E N -0.512 119.677 120.200 -0.017 0.000 2.077 108 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 108 E C 2.251 178.788 176.600 -0.106 0.000 0.989 108 E CA 0.928 57.305 56.400 -0.038 0.000 0.800 108 E CB -0.325 29.362 29.700 -0.022 0.000 0.746 108 E HN 0.626 nan 8.360 nan 0.000 0.452 109 A N 0.599 123.313 122.820 -0.176 0.000 2.070 109 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 109 A C 2.144 179.557 177.584 -0.285 0.000 1.159 109 A CA 1.604 53.514 52.037 -0.211 0.000 0.656 109 A CB -0.307 18.538 19.000 -0.259 0.000 0.800 109 A HN 0.147 nan 8.150 nan 0.000 0.453 110 T N -1.771 112.508 114.554 -0.459 0.000 3.034 110 T HA 0.061 4.411 4.350 -0.001 0.000 0.248 110 T C 1.702 176.229 174.700 -0.288 0.000 1.040 110 T CA 0.760 62.466 62.100 -0.657 0.000 1.107 110 T CB 0.144 68.283 68.868 -1.215 0.000 0.932 110 T HN 0.625 nan 8.240 nan 0.000 0.474 111 E N 1.694 121.809 120.200 -0.141 0.000 2.204 111 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 111 E C 1.662 178.253 176.600 -0.014 0.000 0.989 111 E CA 1.146 57.551 56.400 0.009 0.000 0.824 111 E CB 0.134 29.878 29.700 0.074 0.000 0.756 111 E HN 0.494 nan 8.360 nan 0.000 0.477 112 S N -0.211 115.442 115.700 -0.079 0.000 2.614 112 S HA 0.128 4.598 4.470 -0.001 0.000 0.230 112 S C 0.073 174.574 174.600 -0.165 0.000 0.952 112 S CA -0.578 57.523 58.200 -0.165 0.000 0.949 112 S CB 0.298 63.437 63.200 -0.103 0.000 0.786 112 S HN 0.077 nan 8.310 nan 0.000 0.478 113 L N 3.321 124.473 121.223 -0.118 0.000 2.276 113 L HA 0.654 4.994 4.340 -0.001 0.000 0.286 113 L C -0.585 176.180 176.870 -0.174 0.000 1.024 113 L CA -0.337 54.355 54.840 -0.247 0.000 0.826 113 L CB 0.237 42.204 42.059 -0.154 0.000 1.211 113 L HN 0.619 nan 8.230 nan 0.000 0.422 114 H N 1.810 120.539 119.070 -0.568 0.000 2.902 114 H HA 0.864 5.419 4.556 -0.001 0.000 0.297 114 H C -0.441 174.277 175.328 -1.017 0.000 1.406 114 H CA -0.644 54.862 56.048 -0.905 0.000 1.134 114 H CB 0.685 30.231 29.762 -0.361 0.000 1.833 114 H HN 0.541 nan 8.280 nan 0.000 0.527 115 G N -0.743 107.653 108.800 -0.674 0.000 2.990 115 G HA2 0.280 4.239 3.960 -0.001 0.000 0.208 115 G HA3 0.280 4.239 3.960 -0.001 0.000 0.208 115 G C 0.292 175.198 174.900 0.010 0.000 1.334 115 G CA -0.824 44.122 45.100 -0.258 0.000 1.024 115 G HN 0.669 nan 8.290 nan 0.000 0.574 116 R N -1.456 119.069 120.500 0.043 0.000 2.066 116 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 116 R C 2.427 178.768 176.300 0.068 0.000 1.131 116 R CA 2.487 58.620 56.100 0.055 0.000 0.955 116 R CB -0.180 30.146 30.300 0.043 0.000 0.851 116 R HN 0.605 nan 8.270 nan 0.000 0.432 117 T N -3.380 111.220 114.554 0.076 0.000 2.980 117 T HA 0.261 4.611 4.350 -0.001 0.000 0.252 117 T C 0.617 175.367 174.700 0.083 0.000 0.962 117 T CA -0.521 61.618 62.100 0.065 0.000 0.932 117 T CB 0.278 69.177 68.868 0.052 0.000 1.188 117 T HN 0.001 nan 8.240 nan 0.000 0.500 118 R N 1.299 121.880 120.500 0.134 0.000 2.390 118 R HA 0.617 4.957 4.340 -0.001 0.000 0.291 118 R C -0.840 175.593 176.300 0.221 0.000 1.070 118 R CA -0.446 55.769 56.100 0.193 0.000 1.014 118 R CB 1.510 31.980 30.300 0.283 0.000 1.007 118 R HN 0.131 nan 8.270 nan 0.000 0.466 119 V N 4.208 124.246 119.914 0.206 0.000 2.546 119 V HA 0.035 4.154 4.120 -0.001 0.000 0.284 119 V C 0.277 176.622 176.094 0.418 0.000 1.050 119 V CA -0.065 62.374 62.300 0.232 0.000 0.981 119 V CB 1.044 32.960 31.823 0.157 0.000 0.990 119 V HN 0.723 nan 8.190 nan 0.000 0.474 120 Y N 2.898 123.291 120.300 0.154 0.000 2.343 120 Y HA 0.341 4.891 4.550 -0.001 0.000 0.294 120 Y C 0.603 176.444 175.900 -0.097 0.000 1.122 120 Y CA -0.010 58.124 58.100 0.057 0.000 1.173 120 Y CB -0.008 38.554 38.460 0.169 0.000 1.077 120 Y HN 0.442 nan 8.280 nan 0.000 0.542 121 F N -1.073 119.050 119.950 0.288 0.000 2.563 121 F HA 0.707 5.234 4.527 -0.001 0.000 0.316 121 F C -0.011 175.954 175.800 0.274 0.000 1.076 121 F CA -1.271 56.878 58.000 0.248 0.000 0.921 121 F CB 1.805 40.880 39.000 0.124 0.000 1.209 121 F HN -0.210 nan 8.300 nan 0.000 0.462 122 A N 0.505 123.649 122.820 0.540 0.000 2.602 122 A HA 0.757 5.077 4.320 -0.001 0.000 0.290 122 A C -0.571 177.321 177.584 0.513 0.000 1.114 122 A CA -0.177 52.122 52.037 0.435 0.000 0.683 122 A CB 0.914 20.063 19.000 0.249 0.000 1.281 122 A HN 1.011 nan 8.150 nan 0.000 0.416 123 A N -0.016 123.005 122.820 0.335 0.000 2.307 123 A HA 0.502 4.821 4.320 -0.001 0.000 0.218 123 A C 0.162 177.873 177.584 0.213 0.000 1.228 123 A CA 1.316 53.491 52.037 0.231 0.000 0.857 123 A CB -0.639 18.420 19.000 0.098 0.000 0.897 123 A HN 1.115 nan 8.150 nan 0.000 0.495 124 D N -3.295 117.148 120.400 0.072 0.000 2.622 124 D HA 0.122 4.762 4.640 -0.001 0.000 0.255 124 D C 0.279 176.162 176.300 -0.695 0.000 1.246 124 D CA -0.373 53.447 54.000 -0.300 0.000 0.795 124 D CB 0.198 40.899 40.800 -0.166 0.000 1.369 124 D HN -0.045 nan 8.370 nan 0.000 0.425 125 E N -0.478 118.964 120.200 -1.263 0.000 2.072 125 E HA -0.216 4.133 4.350 -0.001 0.000 0.190 125 E C 1.200 177.541 176.600 -0.431 0.000 0.982 125 E CA 1.144 56.898 56.400 -1.076 0.000 0.803 125 E CB 0.166 29.036 29.700 -1.384 0.000 0.755 125 E HN 0.426 nan 8.360 nan 0.000 0.453 126 Q N 0.184 119.786 119.800 -0.330 0.000 2.077 126 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 126 Q C 2.209 178.148 176.000 -0.101 0.000 0.989 126 Q CA 2.444 58.145 55.803 -0.170 0.000 0.853 126 Q CB -0.840 27.821 28.738 -0.128 0.000 0.907 126 Q HN 0.238 nan 8.270 nan 0.000 0.418 127 T N 0.865 115.369 114.554 -0.083 0.000 2.699 127 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 127 T C 1.678 176.381 174.700 0.006 0.000 1.036 127 T CA 1.264 63.353 62.100 -0.017 0.000 1.147 127 T CB -0.286 68.595 68.868 0.022 0.000 0.862 127 T HN 0.175 nan 8.240 nan 0.000 0.446 128 L N 0.003 121.225 121.223 -0.002 0.000 2.072 128 L HA 0.050 4.390 4.340 -0.001 0.000 0.205 128 L C 2.456 179.335 176.870 0.014 0.000 1.079 128 L CA 0.956 55.817 54.840 0.035 0.000 0.752 128 L CB -0.513 41.579 42.059 0.056 0.000 0.906 128 L HN 0.246 nan 8.230 nan 0.000 0.436 129 L N -0.116 121.093 121.223 -0.023 0.000 2.201 129 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 129 L C 2.645 179.510 176.870 -0.009 0.000 1.105 129 L CA 1.086 55.915 54.840 -0.019 0.000 0.775 129 L CB -0.314 41.719 42.059 -0.043 0.000 0.913 129 L HN 0.252 nan 8.230 nan 0.000 0.440 130 K N -0.052 120.341 120.400 -0.011 0.000 2.007 130 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 130 K C 1.951 178.557 176.600 0.009 0.000 1.047 130 K CA 1.130 57.415 56.287 -0.004 0.000 0.937 130 K CB 0.143 32.638 32.500 -0.008 0.000 0.718 130 K HN 0.255 nan 8.250 nan 0.000 0.438 131 N N 0.084 118.797 118.700 0.020 0.000 2.124 131 N HA -0.051 4.689 4.740 -0.001 0.000 0.188 131 N C 1.003 176.537 175.510 0.040 0.000 1.045 131 N CA 1.211 54.279 53.050 0.031 0.000 0.846 131 N CB -0.448 38.064 38.487 0.042 0.000 1.020 131 N HN 0.210 nan 8.380 nan 0.000 0.432 132 G N 0.013 108.845 108.800 0.052 0.000 2.588 132 G HA2 0.333 4.293 3.960 -0.001 0.000 0.281 132 G HA3 0.333 4.293 3.960 -0.001 0.000 0.281 132 G C -0.525 174.393 174.900 0.029 0.000 1.236 132 G CA -0.045 45.086 45.100 0.051 0.000 0.969 132 G HN 0.253 nan 8.290 nan 0.000 0.504 133 N N -1.466 117.247 118.700 0.023 0.000 2.405 133 N HA 0.218 4.958 4.740 -0.001 0.000 0.274 133 N C -0.077 175.438 175.510 0.009 0.000 1.170 133 N CA -0.399 52.659 53.050 0.013 0.000 0.848 133 N CB 1.453 39.946 38.487 0.010 0.000 1.629 133 N HN 0.473 nan 8.380 nan 0.000 0.481 134 Q N -0.719 119.085 119.800 0.006 0.000 2.460 134 Q HA -0.179 4.161 4.340 -0.001 0.000 0.248 134 Q C 0.370 176.368 176.000 -0.002 0.000 0.847 134 Q CA 1.536 57.341 55.803 0.003 0.000 1.214 134 Q CB -2.663 26.075 28.738 0.000 0.000 1.523 134 Q HN 0.895 nan 8.270 nan 0.000 0.602 135 T N -2.392 112.163 114.554 0.002 0.000 3.085 135 T HA 0.011 4.360 4.350 -0.001 0.000 0.263 135 T C 0.625 175.322 174.700 -0.006 0.000 1.127 135 T CA 0.226 62.321 62.100 -0.008 0.000 1.103 135 T CB 0.150 69.021 68.868 0.005 0.000 0.921 135 T HN 0.183 nan 8.240 nan 0.000 0.510 136 K N 1.119 121.528 120.400 0.015 0.000 4.007 136 K HA -0.095 4.224 4.320 -0.001 0.000 0.279 136 K C -2.806 173.833 176.600 0.066 0.000 0.919 136 K CA 0.152 56.460 56.287 0.035 0.000 0.800 136 K CB -1.582 30.925 32.500 0.013 0.000 1.572 136 K HN 0.392 nan 8.250 nan 0.000 0.443 137 P HA 0.095 nan 4.420 nan 0.000 0.268 137 P C -0.206 177.286 177.300 0.320 0.000 1.204 137 P CA 0.346 63.576 63.100 0.217 0.000 0.768 137 P CB 0.663 32.506 31.700 0.238 0.000 0.842 138 K N 1.569 122.132 120.400 0.271 0.000 2.371 138 K HA 0.291 4.611 4.320 -0.001 0.000 0.251 138 K C -0.327 176.231 176.600 -0.069 0.000 0.934 138 K CA -0.755 55.617 56.287 0.142 0.000 0.798 138 K CB 1.774 34.307 32.500 0.056 0.000 1.204 138 K HN 0.604 nan 8.250 nan 0.000 0.427 139 H N 2.460 121.111 119.070 -0.698 0.000 2.722 139 H HA 0.119 4.674 4.556 -0.001 0.000 0.328 139 H C -0.853 174.175 175.328 -0.500 0.000 1.067 139 H CA -0.176 55.182 56.048 -1.150 0.000 1.447 139 H CB 0.812 29.537 29.762 -1.728 0.000 1.469 139 H HN 0.184 nan 8.280 nan 0.000 0.544 140 V N 8.734 128.060 119.914 -0.981 0.000 2.427 140 V HA 0.117 4.237 4.120 -0.001 0.000 0.268 140 V C -1.956 173.723 176.094 -0.692 0.000 1.046 140 V CA -1.479 60.465 62.300 -0.594 0.000 0.970 140 V CB 0.579 32.209 31.823 -0.322 0.000 1.001 140 V HN 0.755 nan 8.190 nan 0.000 0.476 141 P HA 0.144 nan 4.420 nan 0.000 0.266 141 P C 0.852 178.077 177.300 -0.125 0.000 1.195 141 P CA 1.061 64.096 63.100 -0.109 0.000 0.768 141 P CB 0.527 32.195 31.700 -0.053 0.000 0.838 142 G N 1.106 109.880 108.800 -0.044 0.000 2.295 142 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.287 142 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.287 142 G C -0.155 174.657 174.900 -0.146 0.000 1.055 142 G CA 0.204 45.279 45.100 -0.041 0.000 0.922 142 G HN 0.679 nan 8.290 nan 0.000 0.503 143 T N -1.180 113.219 114.554 -0.258 0.000 3.087 143 T HA 0.478 4.828 4.350 -0.001 0.000 0.351 143 T C -2.519 171.960 174.700 -0.368 0.000 1.520 143 T CA -0.423 61.311 62.100 -0.609 0.000 1.111 143 T CB 2.661 71.121 68.868 -0.680 0.000 1.353 143 T HN -0.128 nan 8.240 nan 0.000 0.481 144 P HA 0.208 nan 4.420 nan 0.000 0.253 144 P C -0.631 176.509 177.300 -0.267 0.000 1.260 144 P CA 0.279 63.223 63.100 -0.261 0.000 0.800 144 P CB -0.155 31.329 31.700 -0.360 0.000 1.162 145 Y N -1.425 118.810 120.300 -0.109 0.000 2.457 145 Y HA 0.466 5.016 4.550 -0.001 0.000 0.333 145 Y C 0.173 176.070 175.900 -0.005 0.000 1.119 145 Y CA -0.832 57.331 58.100 0.104 0.000 1.143 145 Y CB 1.036 39.631 38.460 0.225 0.000 1.230 145 Y HN -0.137 nan 8.280 nan 0.000 0.469 146 W N 1.822 123.291 121.300 0.281 0.000 2.627 146 W HA 0.700 5.360 4.660 -0.001 0.000 0.339 146 W C -1.042 175.542 176.519 0.108 0.000 1.058 146 W CA -0.839 56.602 57.345 0.160 0.000 1.223 146 W CB 1.508 31.062 29.460 0.157 0.000 1.389 146 W HN 0.219 nan 8.180 nan 0.000 0.541 147 V N 4.981 124.997 119.914 0.170 0.000 3.007 147 V HA 0.571 4.690 4.120 -0.001 0.000 0.311 147 V C -0.266 175.798 176.094 -0.051 0.000 1.120 147 V CA -1.481 60.720 62.300 -0.164 0.000 0.980 147 V CB 1.803 33.365 31.823 -0.435 0.000 1.033 147 V HN 0.461 nan 8.190 nan 0.000 0.429 148 I N 2.438 122.914 120.570 -0.156 0.000 2.638 148 I HA 0.459 4.629 4.170 -0.001 0.000 0.286 148 I C 0.444 176.490 176.117 -0.119 0.000 1.088 148 I CA 0.343 61.582 61.300 -0.102 0.000 1.397 148 I CB 1.494 39.404 38.000 -0.150 0.000 1.414 148 I HN 0.568 nan 8.210 nan 0.000 0.566 149 T N 2.311 116.815 114.554 -0.085 0.000 2.987 149 T HA 0.072 4.422 4.350 -0.001 0.000 0.248 149 T C 0.918 175.534 174.700 -0.140 0.000 0.997 149 T CA 0.038 62.079 62.100 -0.099 0.000 1.013 149 T CB -0.193 68.663 68.868 -0.020 0.000 1.077 149 T HN 0.762 nan 8.240 nan 0.000 0.483 150 N N 3.328 121.963 118.700 -0.108 0.000 2.670 150 N HA 0.021 4.761 4.740 -0.001 0.000 0.296 150 N C -0.853 174.575 175.510 -0.137 0.000 1.216 150 N CA 0.343 53.334 53.050 -0.099 0.000 1.123 150 N CB 0.038 38.489 38.487 -0.060 0.000 1.459 150 N HN 0.392 nan 8.380 nan 0.000 0.509 151 T N -0.566 113.886 114.554 -0.170 0.000 2.885 151 T HA 0.227 4.577 4.350 -0.001 0.000 0.322 151 T C -0.522 174.073 174.700 -0.174 0.000 1.387 151 T CA -1.199 60.786 62.100 -0.191 0.000 1.041 151 T CB 0.907 69.599 68.868 -0.294 0.000 1.287 151 T HN 0.435 nan 8.240 nan 0.000 0.491 152 N N 0.376 118.995 118.700 -0.135 0.000 2.399 152 N HA 0.269 5.008 4.740 -0.001 0.000 0.250 152 N C 1.158 176.586 175.510 -0.136 0.000 1.272 152 N CA -0.234 52.749 53.050 -0.112 0.000 0.928 152 N CB -0.184 38.260 38.487 -0.072 0.000 1.158 152 N HN 0.592 nan 8.380 nan 0.000 0.463 153 T N -0.678 113.813 114.554 -0.105 0.000 2.759 153 T HA -0.086 4.264 4.350 -0.001 0.000 0.269 153 T C 1.803 176.457 174.700 -0.077 0.000 1.042 153 T CA 1.579 63.619 62.100 -0.099 0.000 1.140 153 T CB -0.954 67.879 68.868 -0.057 0.000 0.864 153 T HN 0.742 nan 8.240 nan 0.000 0.455 154 G N 1.500 110.267 108.800 -0.055 0.000 2.480 154 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.216 154 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.216 154 G C 1.534 176.416 174.900 -0.031 0.000 1.200 154 G CA 1.041 46.123 45.100 -0.029 0.000 0.782 154 G HN 0.455 nan 8.290 nan 0.000 0.554 155 R N 0.483 120.947 120.500 -0.060 0.000 2.120 155 R HA -0.026 4.313 4.340 -0.001 0.000 0.234 155 R C 2.473 178.719 176.300 -0.090 0.000 1.123 155 R CA 1.584 57.648 56.100 -0.060 0.000 0.975 155 R CB -0.210 30.033 30.300 -0.095 0.000 0.866 155 R HN 0.316 nan 8.270 nan 0.000 0.446 156 K N -0.534 119.752 120.400 -0.189 0.000 2.097 156 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 156 K C 2.078 178.719 176.600 0.069 0.000 1.049 156 K CA 1.629 57.747 56.287 -0.282 0.000 0.933 156 K CB -0.058 32.113 32.500 -0.549 0.000 0.717 156 K HN 0.264 nan 8.250 nan 0.000 0.442 157 C N 0.169 119.501 119.300 0.055 0.000 2.446 157 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 157 C C 2.695 177.757 174.990 0.120 0.000 1.275 157 C CA 0.764 59.845 59.018 0.105 0.000 1.727 157 C CB -0.670 27.107 27.740 0.062 0.000 2.010 157 C HN 0.449 nan 8.230 nan 0.000 0.486 158 S N 1.302 117.060 115.700 0.097 0.000 2.370 158 S HA -0.207 4.263 4.470 -0.001 0.000 0.226 158 S C 1.796 176.503 174.600 0.178 0.000 1.033 158 S CA 1.703 59.972 58.200 0.115 0.000 1.011 158 S CB -0.388 62.865 63.200 0.089 0.000 0.852 158 S HN 0.594 nan 8.310 nan 0.000 0.457 159 M N 0.569 120.301 119.600 0.221 0.000 2.117 159 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 159 M C 1.901 178.379 176.300 0.296 0.000 1.065 159 M CA 1.234 56.724 55.300 0.317 0.000 1.114 159 M CB -0.624 32.250 32.600 0.457 0.000 1.361 159 M HN 0.236 nan 8.290 nan 0.000 0.408 160 I N 0.447 121.190 120.570 0.288 0.000 2.202 160 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 160 I C 2.406 178.591 176.117 0.115 0.000 1.091 160 I CA 1.527 62.939 61.300 0.186 0.000 1.368 160 I CB -1.291 36.818 38.000 0.182 0.000 1.058 160 I HN 0.449 nan 8.210 nan 0.000 0.410 161 E N 0.392 120.665 120.200 0.120 0.000 2.038 161 E HA -0.312 4.037 4.350 -0.001 0.000 0.195 161 E C 2.401 179.053 176.600 0.087 0.000 1.000 161 E CA 1.472 57.922 56.400 0.085 0.000 0.803 161 E CB -0.317 29.434 29.700 0.085 0.000 0.750 161 E HN 0.488 nan 8.360 nan 0.000 0.448 162 H N 0.762 119.853 119.070 0.036 0.000 2.352 162 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 162 H C 2.217 177.531 175.328 -0.022 0.000 1.097 162 H CA 1.799 57.851 56.048 0.007 0.000 1.311 162 H CB -0.132 29.635 29.762 0.009 0.000 1.377 162 H HN 0.263 nan 8.280 nan 0.000 0.504 163 I N 0.404 121.028 120.570 0.090 0.000 2.142 163 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 163 I C 2.843 178.954 176.117 -0.009 0.000 1.078 163 I CA 1.233 62.515 61.300 -0.031 0.000 1.343 163 I CB -0.241 37.712 38.000 -0.079 0.000 1.046 163 I HN 0.252 nan 8.210 nan 0.000 0.405 164 M N -0.294 119.334 119.600 0.046 0.000 2.159 164 M HA -0.232 4.247 4.480 -0.001 0.000 0.263 164 M C 2.319 178.728 176.300 0.182 0.000 1.063 164 M CA 1.715 57.116 55.300 0.169 0.000 1.110 164 M CB -0.489 32.106 32.600 -0.009 0.000 1.374 164 M HN 0.266 nan 8.290 nan 0.000 0.411 165 Q N -0.536 119.281 119.800 0.029 0.000 2.084 165 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 165 Q C 2.283 178.235 176.000 -0.081 0.000 0.978 165 Q CA 1.880 57.666 55.803 -0.029 0.000 0.844 165 Q CB -0.227 28.456 28.738 -0.091 0.000 0.898 165 Q HN 0.439 nan 8.270 nan 0.000 0.426 166 S N 0.059 115.662 115.700 -0.161 0.000 2.383 166 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 166 S C 1.711 176.258 174.600 -0.088 0.000 1.026 166 S CA 0.882 58.982 58.200 -0.168 0.000 0.981 166 S CB 0.013 63.070 63.200 -0.238 0.000 0.818 166 S HN 0.299 nan 8.310 nan 0.000 0.472 167 M N 0.542 120.132 119.600 -0.017 0.000 2.628 167 M HA 0.151 4.631 4.480 -0.001 0.000 0.232 167 M C -0.083 176.109 176.300 -0.181 0.000 1.128 167 M CA 0.418 55.701 55.300 -0.028 0.000 1.040 167 M CB -0.136 32.558 32.600 0.156 0.000 1.608 167 M HN 0.319 nan 8.290 nan 0.000 0.507 168 Q N -0.838 118.898 119.800 -0.108 0.000 2.481 168 Q HA -0.177 4.163 4.340 -0.001 0.000 0.283 168 Q C -0.954 174.916 176.000 -0.216 0.000 1.292 168 Q CA 0.302 56.017 55.803 -0.147 0.000 0.819 168 Q CB -2.190 26.446 28.738 -0.171 0.000 1.202 168 Q HN 0.353 nan 8.270 nan 0.000 0.446 169 F N 0.515 120.441 119.950 -0.040 0.000 2.371 169 F HA 0.388 4.915 4.527 -0.001 0.000 0.329 169 F C -1.406 174.377 175.800 -0.028 0.000 1.107 169 F CA -2.345 55.636 58.000 -0.030 0.000 1.137 169 F CB 0.431 39.415 39.000 -0.026 0.000 1.214 169 F HN -0.112 nan 8.300 nan 0.000 0.536 170 P HA 0.034 nan 4.420 nan 0.000 0.264 170 P C -0.033 177.317 177.300 0.082 0.000 1.193 170 P CA 0.244 63.398 63.100 0.091 0.000 0.763 170 P CB 0.762 32.510 31.700 0.079 0.000 0.810 171 A N 4.262 127.111 122.820 0.048 0.000 1.948 171 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 171 A C 1.871 179.472 177.584 0.029 0.000 1.177 171 A CA 2.101 54.159 52.037 0.035 0.000 0.636 171 A CB -0.935 18.078 19.000 0.021 0.000 0.815 171 A HN 0.673 nan 8.150 nan 0.000 0.449 172 E N -0.232 119.983 120.200 0.026 0.000 2.150 172 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 172 E C 1.671 178.279 176.600 0.014 0.000 0.985 172 E CA 1.169 57.580 56.400 0.018 0.000 0.814 172 E CB -0.615 29.094 29.700 0.016 0.000 0.752 172 E HN 0.426 nan 8.360 nan 0.000 0.466 173 L N 1.008 122.244 121.223 0.022 0.000 2.027 173 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 173 L C 2.192 179.044 176.870 -0.029 0.000 1.074 173 L CA 1.597 56.437 54.840 0.000 0.000 0.745 173 L CB -0.486 41.590 42.059 0.028 0.000 0.898 173 L HN 0.215 nan 8.230 nan 0.000 0.433 174 I N -0.410 120.152 120.570 -0.013 0.000 2.194 174 I HA -0.327 3.842 4.170 -0.001 0.000 0.246 174 I C 2.514 178.626 176.117 -0.008 0.000 1.093 174 I CA 1.762 63.047 61.300 -0.025 0.000 1.355 174 I CB -0.477 37.528 38.000 0.009 0.000 1.046 174 I HN 0.473 nan 8.210 nan 0.000 0.413 175 E N 1.638 121.841 120.200 0.004 0.000 2.031 175 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 175 E C 2.177 178.782 176.600 0.008 0.000 0.994 175 E CA 1.376 57.782 56.400 0.010 0.000 0.800 175 E CB 0.098 29.805 29.700 0.012 0.000 0.752 175 E HN 0.397 nan 8.360 nan 0.000 0.447 176 K N -0.040 120.360 120.400 -0.001 0.000 2.097 176 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 176 K C 2.139 178.737 176.600 -0.003 0.000 1.049 176 K CA 1.303 57.590 56.287 -0.001 0.000 0.933 176 K CB 0.019 32.513 32.500 -0.010 0.000 0.717 176 K HN 0.065 nan 8.250 nan 0.000 0.442 177 V N 0.981 120.880 119.914 -0.025 0.000 2.307 177 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 177 V C 2.373 178.486 176.094 0.032 0.000 1.045 177 V CA 1.531 63.813 62.300 -0.030 0.000 1.024 177 V CB -0.473 31.297 31.823 -0.088 0.000 0.651 177 V HN 0.421 nan 8.190 nan 0.000 0.449 178 C N 1.127 120.446 119.300 0.033 0.000 2.419 178 C HA -0.038 4.421 4.460 -0.001 0.000 0.281 178 C C 2.790 177.815 174.990 0.059 0.000 1.336 178 C CA 0.646 59.699 59.018 0.058 0.000 1.770 178 C CB -1.753 26.017 27.740 0.050 0.000 1.929 178 C HN 0.693 nan 8.230 nan 0.000 0.509 179 G N 0.451 109.280 108.800 0.047 0.000 2.559 179 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.216 179 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.216 179 G C 1.594 176.531 174.900 0.062 0.000 1.126 179 G CA 1.632 46.759 45.100 0.045 0.000 0.778 179 G HN 0.635 nan 8.290 nan 0.000 0.543 180 T N -1.831 112.780 114.554 0.096 0.000 3.022 180 T HA 0.365 4.714 4.350 -0.001 0.000 0.250 180 T C 1.319 176.101 174.700 0.136 0.000 1.060 180 T CA -0.469 61.716 62.100 0.142 0.000 1.013 180 T CB 0.101 69.127 68.868 0.263 0.000 0.982 180 T HN 0.135 nan 8.240 nan 0.000 0.508 181 I N 0.000 120.648 120.570 0.130 0.000 2.984 181 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 181 I CA 0.000 61.368 61.300 0.113 0.000 1.566 181 I CB 0.000 38.079 38.000 0.131 0.000 1.214 181 I HN 0.000 nan 8.210 nan 0.000 0.494