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 2hbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.136 176.094 0.070 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 5.123 124.172 119.070 -0.036 0.000 2.406 2 H HA 0.599 5.154 4.556 -0.000 0.000 0.304 2 H C 0.829 176.132 175.328 -0.042 0.000 1.042 2 H CA 0.759 56.787 56.048 -0.034 0.000 1.360 2 H CB 0.400 30.146 29.762 -0.026 0.000 1.448 2 H HN 0.569 nan 8.280 nan 0.000 0.553 3 L N 2.702 124.076 121.223 0.252 0.000 1.435 3 L HA -0.179 4.162 4.340 0.001 0.000 0.394 3 L C -0.308 176.586 176.870 0.041 0.000 1.004 3 L CA 0.663 55.560 54.840 0.094 0.000 1.225 3 L CB -0.686 41.352 42.059 -0.035 0.000 0.571 3 L HN 0.722 nan 8.230 nan 0.000 0.324 4 T N 0.831 115.428 114.554 0.071 0.000 2.913 4 T HA 0.405 4.755 4.350 0.001 0.000 0.287 4 T C -1.258 173.423 174.700 -0.032 0.000 1.008 4 T CA -1.388 60.729 62.100 0.029 0.000 1.067 4 T CB 1.483 70.383 68.868 0.053 0.000 0.996 4 T HN 0.511 nan 8.240 nan 0.000 0.513 5 P HA -0.257 nan 4.420 nan 0.000 0.219 5 P C 1.262 178.541 177.300 -0.035 0.000 1.153 5 P CA 1.600 64.674 63.100 -0.043 0.000 0.865 5 P CB 0.097 31.777 31.700 -0.034 0.000 0.788 6 E N 0.014 120.198 120.200 -0.026 0.000 2.122 6 E HA -0.100 4.251 4.350 0.001 0.000 0.190 6 E C 1.980 178.557 176.600 -0.038 0.000 0.977 6 E CA 0.665 57.050 56.400 -0.026 0.000 0.820 6 E CB -0.591 29.099 29.700 -0.017 0.000 0.770 6 E HN 0.413 nan 8.360 nan 0.000 0.462 7 E N 1.404 121.579 120.200 -0.041 0.000 2.051 7 E HA -0.140 4.210 4.350 0.001 0.000 0.192 7 E C 2.174 178.717 176.600 -0.095 0.000 0.991 7 E CA 0.717 57.078 56.400 -0.065 0.000 0.799 7 E CB -0.046 29.624 29.700 -0.051 0.000 0.748 7 E HN 0.061 nan 8.360 nan 0.000 0.449 8 K N 0.839 121.190 120.400 -0.082 0.000 2.148 8 K HA -0.102 4.218 4.320 0.001 0.000 0.204 8 K C 2.314 178.871 176.600 -0.073 0.000 1.050 8 K CA 0.798 57.029 56.287 -0.094 0.000 0.942 8 K CB -0.135 32.316 32.500 -0.082 0.000 0.724 8 K HN -0.030 nan 8.250 nan 0.000 0.446 9 S N 0.116 115.785 115.700 -0.052 0.000 2.382 9 S HA -0.098 4.372 4.470 0.001 0.000 0.228 9 S C 1.902 176.485 174.600 -0.028 0.000 1.027 9 S CA 1.296 59.477 58.200 -0.032 0.000 0.991 9 S CB -0.086 63.099 63.200 -0.025 0.000 0.823 9 S HN 0.404 nan 8.310 nan 0.000 0.469 10 A N 0.222 123.013 122.820 -0.047 0.000 2.016 10 A HA 0.155 4.476 4.320 0.001 0.000 0.217 10 A C 2.230 179.794 177.584 -0.033 0.000 1.162 10 A CA 1.174 53.186 52.037 -0.042 0.000 0.662 10 A CB -0.514 18.448 19.000 -0.063 0.000 0.812 10 A HN 0.443 nan 8.150 nan 0.000 0.450 11 V N -0.324 119.517 119.914 -0.123 0.000 2.446 11 V HA -0.130 3.990 4.120 0.001 0.000 0.244 11 V C 2.689 178.784 176.094 0.001 0.000 1.039 11 V CA 2.335 64.489 62.300 -0.244 0.000 1.045 11 V CB -0.711 30.823 31.823 -0.481 0.000 0.681 11 V HN 0.634 nan 8.190 nan 0.000 0.459 12 T N 0.199 114.754 114.554 0.002 0.000 2.896 12 T HA 0.015 4.365 4.350 0.001 0.000 0.263 12 T C 2.097 176.877 174.700 0.133 0.000 1.050 12 T CA 1.102 63.253 62.100 0.085 0.000 1.140 12 T CB -0.417 68.474 68.868 0.038 0.000 0.877 12 T HN 0.467 nan 8.240 nan 0.000 0.457 13 A N 2.095 124.962 122.820 0.078 0.000 1.903 13 A HA -0.088 4.233 4.320 0.001 0.000 0.219 13 A C 2.304 179.936 177.584 0.079 0.000 1.191 13 A CA 1.303 53.381 52.037 0.069 0.000 0.638 13 A CB -0.947 18.073 19.000 0.034 0.000 0.823 13 A HN 0.413 nan 8.150 nan 0.000 0.451 14 L N -1.508 119.772 121.223 0.094 0.000 2.023 14 L HA -0.127 4.213 4.340 0.001 0.000 0.205 14 L C 2.393 179.338 176.870 0.126 0.000 1.073 14 L CA 1.896 56.726 54.840 -0.016 0.000 0.745 14 L CB -0.830 41.285 42.059 0.092 0.000 0.900 14 L HN 0.813 nan 8.230 nan 0.000 0.435 15 W N 0.906 122.276 121.300 0.116 0.000 2.392 15 W HA -0.151 4.510 4.660 0.002 0.000 0.279 15 W C 1.869 178.475 176.519 0.145 0.000 1.225 15 W CA 1.178 58.633 57.345 0.184 0.000 1.233 15 W CB -0.149 29.459 29.460 0.247 0.000 1.122 15 W HN 0.278 nan 8.180 nan 0.000 0.561 16 G N 0.935 109.909 108.800 0.290 0.000 2.418 16 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 16 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 16 G C 1.487 176.441 174.900 0.089 0.000 1.158 16 G CA 0.888 46.081 45.100 0.155 0.000 0.771 16 G HN 0.215 nan 8.290 nan 0.000 0.545 17 K N -0.405 120.070 120.400 0.126 0.000 2.442 17 K HA 0.085 4.405 4.320 0.001 0.000 0.198 17 K C 0.460 177.176 176.600 0.193 0.000 1.044 17 K CA -0.254 56.145 56.287 0.186 0.000 0.948 17 K CB 0.076 32.767 32.500 0.319 0.000 0.762 17 K HN 0.158 nan 8.250 nan 0.000 0.472 18 V N 2.644 122.607 119.914 0.081 0.000 2.508 18 V HA -0.028 4.092 4.120 0.001 0.000 0.281 18 V C 0.219 176.227 176.094 -0.143 0.000 1.041 18 V CA -0.551 61.749 62.300 -0.000 0.000 1.016 18 V CB 0.969 32.566 31.823 -0.377 0.000 0.984 18 V HN 0.236 nan 8.190 nan 0.000 0.478 19 N N 4.857 123.479 118.700 -0.131 0.000 2.605 19 N HA -0.031 4.709 4.740 0.001 0.000 0.282 19 N C 0.748 176.174 175.510 -0.139 0.000 1.206 19 N CA 0.312 53.281 53.050 -0.135 0.000 1.074 19 N CB 0.777 39.173 38.487 -0.151 0.000 1.434 19 N HN 0.481 nan 8.380 nan 0.000 0.506 20 V N 2.201 122.018 119.914 -0.161 0.000 3.330 20 V HA -0.146 3.974 4.120 0.001 0.000 0.273 20 V C 1.252 177.302 176.094 -0.075 0.000 1.179 20 V CA 1.346 63.560 62.300 -0.145 0.000 1.174 20 V CB -0.387 31.358 31.823 -0.130 0.000 0.794 20 V HN 0.506 nan 8.190 nan 0.000 0.527 21 D N -0.586 119.775 120.400 -0.066 0.000 2.162 21 D HA -0.053 4.588 4.640 0.001 0.000 0.205 21 D C 2.239 178.518 176.300 -0.035 0.000 0.964 21 D CA 1.081 55.056 54.000 -0.043 0.000 0.847 21 D CB 0.259 41.032 40.800 -0.044 0.000 0.988 21 D HN 0.487 nan 8.370 nan 0.000 0.480 22 E N -0.350 119.826 120.200 -0.039 0.000 2.175 22 E HA 0.028 4.378 4.350 0.001 0.000 0.195 22 E C 2.345 178.944 176.600 -0.002 0.000 0.934 22 E CA 0.088 56.480 56.400 -0.013 0.000 0.870 22 E CB 0.216 29.911 29.700 -0.008 0.000 0.838 22 E HN 0.034 nan 8.360 nan 0.000 0.474 23 V N 1.521 121.432 119.914 -0.004 0.000 2.317 23 V HA -0.258 3.862 4.120 0.001 0.000 0.251 23 V C 2.424 178.474 176.094 -0.073 0.000 1.065 23 V CA 2.219 64.489 62.300 -0.050 0.000 1.049 23 V CB -1.121 30.655 31.823 -0.077 0.000 0.651 23 V HN 0.351 nan 8.190 nan 0.000 0.450 24 G N -0.504 108.268 108.800 -0.047 0.000 2.448 24 G HA2 -0.118 3.842 3.960 0.001 0.000 0.219 24 G HA3 -0.118 3.842 3.960 0.001 0.000 0.219 24 G C 1.473 176.372 174.900 -0.001 0.000 1.127 24 G CA 0.956 46.047 45.100 -0.015 0.000 0.766 24 G HN 0.625 nan 8.290 nan 0.000 0.552 25 G N -0.289 108.507 108.800 -0.005 0.000 2.545 25 G HA2 0.050 4.010 3.960 0.001 0.000 0.212 25 G HA3 0.050 4.010 3.960 0.001 0.000 0.212 25 G C 1.501 176.387 174.900 -0.023 0.000 1.144 25 G CA 0.472 45.574 45.100 0.004 0.000 0.813 25 G HN 0.337 nan 8.290 nan 0.000 0.531 26 E N 0.983 121.157 120.200 -0.044 0.000 2.058 26 E HA -0.149 4.201 4.350 0.001 0.000 0.194 26 E C 2.901 179.446 176.600 -0.092 0.000 0.997 26 E CA 1.188 57.542 56.400 -0.077 0.000 0.801 26 E CB -0.204 29.411 29.700 -0.141 0.000 0.746 26 E HN 0.350 nan 8.360 nan 0.000 0.450 27 A N 1.305 124.070 122.820 -0.092 0.000 1.873 27 A HA -0.126 4.194 4.320 0.001 0.000 0.215 27 A C 2.270 179.816 177.584 -0.063 0.000 1.186 27 A CA 0.909 52.895 52.037 -0.085 0.000 0.616 27 A CB -0.650 18.301 19.000 -0.081 0.000 0.823 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N -0.792 120.399 121.223 -0.054 0.000 2.056 28 L HA -0.075 4.265 4.340 0.001 0.000 0.207 28 L C 2.629 179.425 176.870 -0.124 0.000 1.078 28 L CA 1.366 56.154 54.840 -0.086 0.000 0.749 28 L CB -0.723 41.298 42.059 -0.062 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 G N -0.434 108.313 108.800 -0.089 0.000 2.459 29 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 29 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 29 G C 1.624 176.462 174.900 -0.103 0.000 1.183 29 G CA 0.598 45.645 45.100 -0.088 0.000 0.776 29 G HN 0.297 nan 8.290 nan 0.000 0.552 30 R N -0.517 119.922 120.500 -0.101 0.000 2.091 30 R HA -0.029 4.311 4.340 0.001 0.000 0.238 30 R C 2.551 178.772 176.300 -0.130 0.000 1.136 30 R CA 1.191 57.217 56.100 -0.122 0.000 0.959 30 R CB -0.561 29.667 30.300 -0.120 0.000 0.856 30 R HN 0.371 nan 8.270 nan 0.000 0.437 31 L N 1.082 122.260 121.223 -0.075 0.000 2.013 31 L HA -0.195 4.145 4.340 0.001 0.000 0.212 31 L C 1.945 178.762 176.870 -0.088 0.000 1.073 31 L CA 1.717 56.551 54.840 -0.010 0.000 0.753 31 L CB -0.207 41.859 42.059 0.013 0.000 0.890 31 L HN 0.139 nan 8.230 nan 0.000 0.432 32 L N -2.198 118.946 121.223 -0.132 0.000 2.217 32 L HA -0.129 4.211 4.340 0.001 0.000 0.211 32 L C 2.289 179.070 176.870 -0.149 0.000 1.107 32 L CA 0.367 55.125 54.840 -0.137 0.000 0.783 32 L CB -0.525 41.445 42.059 -0.149 0.000 0.919 32 L HN 0.098 nan 8.230 nan 0.000 0.442 33 V N -0.919 118.899 119.914 -0.161 0.000 2.302 33 V HA -0.154 3.966 4.120 0.001 0.000 0.243 33 V C 2.272 178.219 176.094 -0.245 0.000 1.036 33 V CA 1.248 63.450 62.300 -0.163 0.000 1.020 33 V CB 0.347 32.087 31.823 -0.138 0.000 0.657 33 V HN 0.147 nan 8.190 nan 0.000 0.453 34 V N -1.399 118.297 119.914 -0.363 0.000 2.488 34 V HA -0.099 4.022 4.120 0.001 0.000 0.246 34 V C 0.679 176.269 176.094 -0.839 0.000 1.046 34 V CA 1.226 63.161 62.300 -0.609 0.000 1.053 34 V CB -0.528 30.811 31.823 -0.807 0.000 0.679 34 V HN 0.597 nan 8.190 nan 0.000 0.458 35 Y N -0.403 119.634 120.300 -0.439 0.000 2.863 35 Y HA 0.409 4.960 4.550 0.001 0.000 0.348 35 Y C -1.967 173.347 175.900 -0.976 0.000 1.028 35 Y CA -2.872 54.649 58.100 -0.965 0.000 1.213 35 Y CB 0.476 38.232 38.460 -1.173 0.000 1.120 35 Y HN 0.170 nan 8.280 nan 0.000 0.598 36 P HA -0.159 nan 4.420 nan 0.000 0.220 36 P C 1.268 178.562 177.300 -0.009 0.000 1.148 36 P CA 1.371 64.380 63.100 -0.151 0.000 0.803 36 P CB -0.053 31.633 31.700 -0.023 0.000 0.782 37 W N 0.496 121.860 121.300 0.106 0.000 2.424 37 W HA -0.138 4.522 4.660 -0.000 0.000 0.264 37 W C 1.408 178.007 176.519 0.134 0.000 1.229 37 W CA 1.603 58.997 57.345 0.082 0.000 1.208 37 W CB -2.540 26.963 29.460 0.071 0.000 1.127 37 W HN -0.045 nan 8.180 nan 0.000 0.588 38 T N -1.920 112.626 114.554 -0.014 0.000 2.995 38 T HA -0.121 4.229 4.350 0.001 0.000 0.269 38 T C 1.561 176.497 174.700 0.393 0.000 1.091 38 T CA 1.333 63.609 62.100 0.293 0.000 1.128 38 T CB -0.566 68.396 68.868 0.157 0.000 0.891 38 T HN 0.440 nan 8.240 nan 0.000 0.492 39 Q N 0.868 120.788 119.800 0.201 0.000 2.234 39 Q HA -0.074 4.266 4.340 0.001 0.000 0.206 39 Q C 2.378 178.461 176.000 0.137 0.000 0.980 39 Q CA 1.187 57.113 55.803 0.205 0.000 0.869 39 Q CB -0.358 28.430 28.738 0.084 0.000 0.912 39 Q HN 0.603 nan 8.270 nan 0.000 0.436 40 R N 0.269 120.787 120.500 0.030 0.000 2.226 40 R HA -0.175 4.165 4.340 0.001 0.000 0.246 40 R C 0.745 176.840 176.300 -0.341 0.000 1.161 40 R CA 1.274 57.265 56.100 -0.181 0.000 0.997 40 R CB -0.082 30.035 30.300 -0.306 0.000 0.870 40 R HN 0.175 nan 8.270 nan 0.000 0.465 41 F N -1.225 118.579 119.950 -0.244 0.000 2.693 41 F HA 0.230 4.758 4.527 0.001 0.000 0.303 41 F C -0.044 174.997 175.800 -1.266 0.000 1.097 41 F CA 0.044 57.607 58.000 -0.728 0.000 1.330 41 F CB 0.642 39.091 39.000 -0.919 0.000 1.067 41 F HN -0.059 nan 8.300 nan 0.000 0.565 42 F N -1.737 118.163 119.950 -0.083 0.000 2.779 42 F HA 0.181 4.708 4.527 0.000 0.000 0.345 42 F C 1.247 176.983 175.800 -0.106 0.000 1.270 42 F CA -0.796 56.993 58.000 -0.351 0.000 1.074 42 F CB -0.621 37.860 39.000 -0.865 0.000 1.268 42 F HN -0.167 nan 8.300 nan 0.000 0.508 43 E N 0.751 120.996 120.200 0.074 0.000 2.209 43 E HA -0.166 4.184 4.350 0.001 0.000 0.196 43 E C 2.014 178.700 176.600 0.143 0.000 0.993 43 E CA 1.598 58.051 56.400 0.089 0.000 0.819 43 E CB 0.121 29.839 29.700 0.031 0.000 0.745 43 E HN 0.487 nan 8.360 nan 0.000 0.477 44 S N 0.812 116.630 115.700 0.197 0.000 2.472 44 S HA -0.228 4.243 4.470 0.001 0.000 0.213 44 S C 1.486 176.279 174.600 0.321 0.000 1.064 44 S CA 0.863 59.205 58.200 0.237 0.000 1.144 44 S CB -0.957 62.403 63.200 0.266 0.000 1.085 44 S HN 0.175 nan 8.310 nan 0.000 0.405 45 F N 2.774 122.785 119.950 0.101 0.000 2.057 45 F HA -0.198 4.329 4.527 0.000 0.000 0.253 45 F C 2.055 177.892 175.800 0.061 0.000 1.073 45 F CA 1.956 60.011 58.000 0.092 0.000 1.543 45 F CB -1.594 37.478 39.000 0.120 0.000 0.857 45 F HN 0.901 nan 8.300 nan 0.000 0.456 46 G N -1.811 107.147 108.800 0.264 0.000 2.181 46 G HA2 -0.074 3.887 3.960 0.001 0.000 0.098 46 G HA3 -0.074 3.887 3.960 0.001 0.000 0.098 46 G C -1.189 173.776 174.900 0.109 0.000 1.237 46 G CA -0.201 44.985 45.100 0.142 0.000 1.238 46 G HN 0.216 nan 8.290 nan 0.000 0.468 47 D N 1.898 122.345 120.400 0.078 0.000 2.359 47 D HA 0.334 4.974 4.640 0.001 0.000 0.273 47 D C 1.263 177.596 176.300 0.056 0.000 1.362 47 D CA 0.272 54.304 54.000 0.055 0.000 1.010 47 D CB -0.123 40.700 40.800 0.038 0.000 1.090 47 D HN 0.343 nan 8.370 nan 0.000 0.521 48 L N 2.251 123.505 121.223 0.052 0.000 2.959 48 L HA 0.125 4.465 4.340 0.001 0.000 0.259 48 L C 1.920 178.801 176.870 0.018 0.000 1.185 48 L CA -0.208 54.656 54.840 0.039 0.000 0.998 48 L CB 0.323 42.412 42.059 0.050 0.000 1.337 48 L HN 0.154 nan 8.230 nan 0.000 0.555 49 S N -0.411 115.299 115.700 0.018 0.000 2.446 49 S HA -0.015 4.455 4.470 0.001 0.000 0.225 49 S C 1.057 175.657 174.600 0.000 0.000 1.016 49 S CA 1.021 59.227 58.200 0.010 0.000 0.943 49 S CB 0.142 63.350 63.200 0.013 0.000 0.786 49 S HN 0.616 nan 8.310 nan 0.000 0.508 50 T N -1.270 113.283 114.554 -0.002 0.000 2.924 50 T HA 0.474 4.824 4.350 0.001 0.000 0.291 50 T C -2.571 172.119 174.700 -0.018 0.000 1.045 50 T CA -1.943 60.151 62.100 -0.011 0.000 1.015 50 T CB 1.574 70.437 68.868 -0.008 0.000 1.103 50 T HN -0.253 nan 8.240 nan 0.000 0.496 51 P HA -0.061 nan 4.420 nan 0.000 0.217 51 P C 0.518 177.802 177.300 -0.026 0.000 1.148 51 P CA 1.207 64.284 63.100 -0.038 0.000 0.828 51 P CB 0.033 31.704 31.700 -0.047 0.000 0.783 52 D N -1.009 119.380 120.400 -0.018 0.000 2.103 52 D HA -0.066 4.574 4.640 0.001 0.000 0.199 52 D C 2.112 178.410 176.300 -0.004 0.000 0.978 52 D CA 1.304 55.297 54.000 -0.011 0.000 0.829 52 D CB -0.880 39.915 40.800 -0.009 0.000 0.981 52 D HN -0.031 nan 8.370 nan 0.000 0.464 53 A N 0.482 123.302 122.820 0.000 0.000 1.896 53 A HA -0.253 4.068 4.320 0.001 0.000 0.220 53 A C 2.408 180.001 177.584 0.015 0.000 1.206 53 A CA 1.809 53.852 52.037 0.010 0.000 0.647 53 A CB -1.123 17.886 19.000 0.014 0.000 0.828 53 A HN 0.169 nan 8.150 nan 0.000 0.455 54 V N -0.240 119.678 119.914 0.006 0.000 2.343 54 V HA -0.254 3.866 4.120 0.001 0.000 0.247 54 V C 2.528 178.625 176.094 0.006 0.000 1.051 54 V CA 2.004 64.308 62.300 0.006 0.000 1.036 54 V CB -0.572 31.238 31.823 -0.022 0.000 0.654 54 V HN 0.543 nan 8.190 nan 0.000 0.451 55 M N -0.022 119.574 119.600 -0.005 0.000 2.562 55 M HA 0.116 4.596 4.480 0.001 0.000 0.257 55 M C 1.781 178.083 176.300 0.003 0.000 1.099 55 M CA 1.172 56.469 55.300 -0.006 0.000 1.099 55 M CB -1.000 31.591 32.600 -0.014 0.000 1.427 55 M HN 0.398 nan 8.290 nan 0.000 0.489 56 G N 0.193 108.998 108.800 0.008 0.000 3.502 56 G HA2 0.001 3.961 3.960 0.001 0.000 0.267 56 G HA3 0.001 3.961 3.960 0.001 0.000 0.267 56 G C 0.229 175.138 174.900 0.015 0.000 1.090 56 G CA -0.308 44.797 45.100 0.008 0.000 0.795 56 G HN 0.326 nan 8.290 nan 0.000 0.535 57 N N 1.449 120.166 118.700 0.028 0.000 2.406 57 N HA 0.168 4.908 4.740 0.001 0.000 0.251 57 N C -1.352 174.173 175.510 0.025 0.000 1.069 57 N CA -1.667 51.407 53.050 0.039 0.000 0.947 57 N CB 2.311 40.848 38.487 0.084 0.000 1.111 57 N HN -0.136 nan 8.380 nan 0.000 0.497 58 P HA -0.198 nan 4.420 nan 0.000 0.218 58 P C 0.657 177.934 177.300 -0.039 0.000 1.154 58 P CA 1.697 64.787 63.100 -0.017 0.000 0.872 58 P CB 0.446 32.131 31.700 -0.026 0.000 0.790 59 K N -1.033 119.316 120.400 -0.085 0.000 2.288 59 K HA -0.006 4.314 4.320 0.001 0.000 0.201 59 K C 2.009 178.535 176.600 -0.123 0.000 1.048 59 K CA 0.446 56.580 56.287 -0.255 0.000 0.956 59 K CB -0.583 31.592 32.500 -0.542 0.000 0.746 59 K HN -0.023 nan 8.250 nan 0.000 0.461 60 V N 1.568 121.556 119.914 0.124 0.000 2.346 60 V HA -0.231 3.889 4.120 0.001 0.000 0.244 60 V C 1.778 177.963 176.094 0.151 0.000 1.037 60 V CA 1.829 64.282 62.300 0.255 0.000 1.029 60 V CB -0.215 31.705 31.823 0.161 0.000 0.663 60 V HN 0.352 nan 8.190 nan 0.000 0.454 61 K N 1.677 122.122 120.400 0.075 0.000 2.217 61 K HA 0.097 4.418 4.320 0.001 0.000 0.202 61 K C 1.920 178.548 176.600 0.046 0.000 1.051 61 K CA 1.497 57.813 56.287 0.047 0.000 0.952 61 K CB -0.619 31.892 32.500 0.020 0.000 0.736 61 K HN 0.314 nan 8.250 nan 0.000 0.453 62 A N 1.029 123.874 122.820 0.042 0.000 1.872 62 A HA -0.135 4.185 4.320 0.001 0.000 0.214 62 A C 2.162 179.788 177.584 0.070 0.000 1.187 62 A CA 1.592 53.647 52.037 0.031 0.000 0.614 62 A CB -0.891 18.106 19.000 -0.006 0.000 0.826 62 A HN 0.558 nan 8.150 nan 0.000 0.442 63 H N -0.525 118.584 119.070 0.065 0.000 2.357 63 H HA 0.015 4.571 4.556 0.001 0.000 0.301 63 H C 2.172 177.580 175.328 0.134 0.000 1.082 63 H CA 1.791 57.928 56.048 0.148 0.000 1.342 63 H CB -0.410 29.552 29.762 0.334 0.000 1.389 63 H HN 0.371 nan 8.280 nan 0.000 0.511 64 G N 0.634 109.553 108.800 0.200 0.000 2.469 64 G HA2 -0.414 3.547 3.960 0.001 0.000 0.220 64 G HA3 -0.414 3.547 3.960 0.001 0.000 0.220 64 G C 1.671 176.600 174.900 0.048 0.000 1.136 64 G CA 1.172 46.341 45.100 0.115 0.000 0.759 64 G HN 0.554 nan 8.290 nan 0.000 0.562 65 K N 0.531 120.948 120.400 0.027 0.000 2.097 65 K HA -0.039 4.282 4.320 0.001 0.000 0.206 65 K C 2.317 178.921 176.600 0.006 0.000 1.049 65 K CA 1.547 57.843 56.287 0.015 0.000 0.933 65 K CB -0.233 32.272 32.500 0.007 0.000 0.717 65 K HN 0.239 nan 8.250 nan 0.000 0.442 66 K N 0.355 120.719 120.400 -0.059 0.000 2.057 66 K HA -0.095 4.226 4.320 0.001 0.000 0.207 66 K C 1.972 178.566 176.600 -0.010 0.000 1.049 66 K CA 1.552 57.790 56.287 -0.082 0.000 0.931 66 K CB -0.037 32.322 32.500 -0.234 0.000 0.714 66 K HN 0.042 nan 8.250 nan 0.000 0.440 67 V N 1.698 121.606 119.914 -0.011 0.000 2.427 67 V HA -0.229 3.891 4.120 0.001 0.000 0.248 67 V C 2.223 178.462 176.094 0.241 0.000 1.051 67 V CA 1.397 63.775 62.300 0.130 0.000 1.048 67 V CB -0.292 31.628 31.823 0.162 0.000 0.666 67 V HN 0.335 nan 8.190 nan 0.000 0.456 68 L N 0.173 121.520 121.223 0.205 0.000 2.141 68 L HA -0.079 4.261 4.340 0.001 0.000 0.209 68 L C 2.543 179.646 176.870 0.388 0.000 1.094 68 L CA 1.431 56.461 54.840 0.317 0.000 0.763 68 L CB -0.964 41.203 42.059 0.180 0.000 0.908 68 L HN 0.486 nan 8.230 nan 0.000 0.437 69 G N -0.228 108.715 108.800 0.237 0.000 2.553 69 G HA2 -0.374 3.586 3.960 0.001 0.000 0.218 69 G HA3 -0.374 3.586 3.960 0.001 0.000 0.218 69 G C 1.680 176.709 174.900 0.215 0.000 1.195 69 G CA 0.912 46.133 45.100 0.201 0.000 0.779 69 G HN 0.501 nan 8.290 nan 0.000 0.577 70 A N -0.397 122.548 122.820 0.208 0.000 2.024 70 A HA 0.055 4.375 4.320 0.001 0.000 0.220 70 A C 2.190 179.931 177.584 0.262 0.000 1.164 70 A CA 1.549 53.696 52.037 0.183 0.000 0.643 70 A CB -0.463 18.718 19.000 0.302 0.000 0.806 70 A HN 0.361 nan 8.150 nan 0.000 0.451 71 F N 0.817 120.916 119.950 0.249 0.000 2.234 71 F HA -0.085 4.443 4.527 0.003 0.000 0.296 71 F C 2.670 178.544 175.800 0.123 0.000 1.089 71 F CA 1.697 59.828 58.000 0.218 0.000 1.343 71 F CB 0.020 39.188 39.000 0.280 0.000 1.040 71 F HN 0.239 nan 8.300 nan 0.000 0.498 72 S N -0.727 115.249 115.700 0.459 0.000 2.402 72 S HA -0.195 4.276 4.470 0.001 0.000 0.229 72 S C 1.754 176.436 174.600 0.136 0.000 1.021 72 S CA 1.113 59.529 58.200 0.360 0.000 0.974 72 S CB -0.489 63.051 63.200 0.567 0.000 0.800 72 S HN 0.408 nan 8.310 nan 0.000 0.484 73 D N 1.778 122.228 120.400 0.084 0.000 2.126 73 D HA -0.130 4.511 4.640 0.001 0.000 0.190 73 D C 2.150 178.381 176.300 -0.116 0.000 1.001 73 D CA 1.635 55.600 54.000 -0.058 0.000 0.841 73 D CB -0.388 40.278 40.800 -0.223 0.000 0.949 73 D HN 0.527 nan 8.370 nan 0.000 0.446 74 G N 0.779 109.509 108.800 -0.118 0.000 2.403 74 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 74 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 74 G C 1.901 176.750 174.900 -0.085 0.000 1.154 74 G CA -0.022 45.033 45.100 -0.075 0.000 0.784 74 G HN 0.225 nan 8.290 nan 0.000 0.538 75 L N 0.620 121.759 121.223 -0.141 0.000 2.081 75 L HA -0.177 4.163 4.340 0.001 0.000 0.212 75 L C 3.393 180.234 176.870 -0.049 0.000 1.080 75 L CA 1.141 55.885 54.840 -0.159 0.000 0.754 75 L CB -0.403 41.496 42.059 -0.267 0.000 0.893 75 L HN 0.343 nan 8.230 nan 0.000 0.433 76 A N -0.482 122.366 122.820 0.048 0.000 1.845 76 A HA -0.192 4.128 4.320 0.001 0.000 0.215 76 A C 1.034 178.691 177.584 0.121 0.000 1.195 76 A CA 1.401 53.503 52.037 0.108 0.000 0.616 76 A CB -0.703 18.436 19.000 0.232 0.000 0.832 76 A HN 0.509 nan 8.150 nan 0.000 0.443 77 H N -0.283 118.734 119.070 -0.089 0.000 2.498 77 H HA 0.480 5.035 4.556 -0.001 0.000 0.239 77 H C 0.831 176.116 175.328 -0.071 0.000 1.586 77 H CA -0.444 55.555 56.048 -0.082 0.000 1.164 77 H CB -0.243 29.461 29.762 -0.097 0.000 1.597 77 H HN 0.308 nan 8.280 nan 0.000 0.516 78 L N 0.487 121.729 121.223 0.031 0.000 2.141 78 L HA -0.166 4.174 4.340 0.001 0.000 0.209 78 L C 2.017 178.884 176.870 -0.005 0.000 1.094 78 L CA 1.312 56.144 54.840 -0.012 0.000 0.763 78 L CB -0.072 41.956 42.059 -0.050 0.000 0.908 78 L HN 0.555 nan 8.230 nan 0.000 0.437 79 D N -0.877 119.521 120.400 -0.004 0.000 2.309 79 D HA -0.213 4.427 4.640 0.001 0.000 0.212 79 D C 0.574 176.877 176.300 0.006 0.000 0.968 79 D CA 0.811 54.807 54.000 -0.008 0.000 0.882 79 D CB -0.264 40.523 40.800 -0.021 0.000 0.918 79 D HN 0.255 nan 8.370 nan 0.000 0.503 80 N N -0.364 118.351 118.700 0.025 0.000 2.824 80 N HA 0.067 4.807 4.740 0.001 0.000 0.224 80 N C -0.054 175.458 175.510 0.003 0.000 1.418 80 N CA -0.341 52.718 53.050 0.015 0.000 0.743 80 N CB 0.507 39.013 38.487 0.031 0.000 1.395 80 N HN -0.130 nan 8.380 nan 0.000 0.548 81 L N 1.527 122.756 121.223 0.009 0.000 2.179 81 L HA 0.222 4.562 4.340 0.001 0.000 0.208 81 L C 1.790 178.723 176.870 0.104 0.000 1.096 81 L CA 1.494 56.379 54.840 0.075 0.000 0.779 81 L CB -0.155 41.930 42.059 0.043 0.000 0.922 81 L HN 0.347 nan 8.230 nan 0.000 0.443 82 K N -0.829 119.558 120.400 -0.020 0.000 1.984 82 K HA -0.015 4.305 4.320 0.001 0.000 0.209 82 K C 2.096 178.636 176.600 -0.100 0.000 1.046 82 K CA 1.267 57.491 56.287 -0.105 0.000 0.934 82 K CB -1.071 31.281 32.500 -0.247 0.000 0.717 82 K HN 0.283 nan 8.250 nan 0.000 0.438 83 G N 0.531 109.271 108.800 -0.100 0.000 2.513 83 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 83 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 83 G C 1.505 176.319 174.900 -0.144 0.000 1.160 83 G CA 1.797 46.841 45.100 -0.093 0.000 0.767 83 G HN 0.277 nan 8.290 nan 0.000 0.571 84 T N 0.694 115.113 114.554 -0.225 0.000 2.720 84 T HA -0.090 4.261 4.350 0.001 0.000 0.268 84 T C 1.718 176.080 174.700 -0.564 0.000 1.037 84 T CA 1.087 62.899 62.100 -0.480 0.000 1.144 84 T CB -0.278 68.157 68.868 -0.722 0.000 0.864 84 T HN 0.234 nan 8.240 nan 0.000 0.444 85 F N 0.710 120.549 119.950 -0.185 0.000 2.732 85 F HA 0.489 5.016 4.527 -0.000 0.000 0.303 85 F C 2.016 177.745 175.800 -0.118 0.000 1.110 85 F CA -0.665 57.237 58.000 -0.164 0.000 1.355 85 F CB -0.416 38.462 39.000 -0.204 0.000 1.081 85 F HN 0.096 nan 8.300 nan 0.000 0.565 86 A N -0.041 122.776 122.820 -0.006 0.000 1.969 86 A HA -0.178 4.142 4.320 0.001 0.000 0.218 86 A C 2.362 179.956 177.584 0.017 0.000 1.169 86 A CA 2.220 54.267 52.037 0.016 0.000 0.635 86 A CB -1.073 17.924 19.000 -0.005 0.000 0.810 86 A HN 0.383 nan 8.150 nan 0.000 0.445 87 T N -2.695 111.855 114.554 -0.007 0.000 3.014 87 T HA 0.146 4.497 4.350 0.001 0.000 0.263 87 T C 1.775 176.488 174.700 0.021 0.000 1.078 87 T CA 0.882 62.980 62.100 -0.004 0.000 1.135 87 T CB -0.315 68.540 68.868 -0.023 0.000 0.895 87 T HN 0.260 nan 8.240 nan 0.000 0.480 88 L N 1.083 122.342 121.223 0.060 0.000 2.156 88 L HA 0.041 4.381 4.340 0.001 0.000 0.208 88 L C 3.130 180.114 176.870 0.191 0.000 1.095 88 L CA 1.100 56.035 54.840 0.158 0.000 0.770 88 L CB -0.510 41.692 42.059 0.238 0.000 0.914 88 L HN 0.382 nan 8.230 nan 0.000 0.439 89 S N -0.170 115.575 115.700 0.074 0.000 2.355 89 S HA -0.219 4.251 4.470 0.001 0.000 0.222 89 S C 1.826 176.398 174.600 -0.046 0.000 1.031 89 S CA 1.367 59.559 58.200 -0.014 0.000 0.993 89 S CB -0.033 63.162 63.200 -0.009 0.000 0.859 89 S HN 0.375 nan 8.310 nan 0.000 0.453 90 E N 0.084 120.267 120.200 -0.029 0.000 2.049 90 E HA -0.201 4.149 4.350 0.001 0.000 0.198 90 E C 2.064 178.622 176.600 -0.070 0.000 1.007 90 E CA 1.567 57.932 56.400 -0.057 0.000 0.809 90 E CB -0.304 29.378 29.700 -0.030 0.000 0.749 90 E HN 0.462 nan 8.360 nan 0.000 0.450 91 L N 0.266 121.467 121.223 -0.037 0.000 1.989 91 L HA -0.227 4.113 4.340 0.001 0.000 0.211 91 L C 1.957 178.769 176.870 -0.096 0.000 1.071 91 L CA 2.157 56.946 54.840 -0.085 0.000 0.749 91 L CB -0.459 41.528 42.059 -0.120 0.000 0.890 91 L HN 0.168 nan 8.230 nan 0.000 0.431 92 H N -2.078 116.962 119.070 -0.050 0.000 2.436 92 H HA -0.031 4.525 4.556 0.000 0.000 0.294 92 H C 2.157 177.465 175.328 -0.033 0.000 1.048 92 H CA 1.448 57.509 56.048 0.021 0.000 1.353 92 H CB -0.240 29.613 29.762 0.151 0.000 1.414 92 H HN 0.426 nan 8.280 nan 0.000 0.536 93 C N 0.544 119.785 119.300 -0.098 0.000 2.762 93 C HA -0.078 4.382 4.460 0.001 0.000 0.288 93 C C 2.167 176.971 174.990 -0.311 0.000 1.272 93 C CA 1.211 59.950 59.018 -0.465 0.000 1.729 93 C CB -0.586 26.606 27.740 -0.914 0.000 2.135 93 C HN 0.631 nan 8.230 nan 0.000 0.482 94 D N 0.455 120.687 120.400 -0.279 0.000 2.183 94 D HA -0.097 4.543 4.640 0.001 0.000 0.203 94 D C 2.021 178.038 176.300 -0.471 0.000 0.969 94 D CA 0.909 54.735 54.000 -0.289 0.000 0.842 94 D CB -0.114 40.623 40.800 -0.106 0.000 0.957 94 D HN 0.428 nan 8.370 nan 0.000 0.484 95 K N 0.105 120.317 120.400 -0.313 0.000 2.121 95 K HA 0.168 4.488 4.320 0.001 0.000 0.203 95 K C 1.742 178.205 176.600 -0.227 0.000 1.041 95 K CA 0.408 56.562 56.287 -0.223 0.000 0.969 95 K CB 0.157 32.590 32.500 -0.113 0.000 0.799 95 K HN 0.013 nan 8.250 nan 0.000 0.456 96 L N -0.336 120.786 121.223 -0.169 0.000 2.209 96 L HA 0.005 4.346 4.340 0.001 0.000 0.207 96 L C -0.043 176.930 176.870 0.171 0.000 1.094 96 L CA 0.508 55.352 54.840 0.007 0.000 0.790 96 L CB -0.586 41.460 42.059 -0.021 0.000 0.932 96 L HN 0.462 nan 8.230 nan 0.000 0.447 97 H N -0.492 118.698 119.070 0.200 0.000 2.748 97 H HA -0.094 4.462 4.556 0.001 0.000 0.322 97 H C -0.217 175.293 175.328 0.304 0.000 1.208 97 H CA 0.026 56.240 56.048 0.276 0.000 1.151 97 H CB -1.998 27.897 29.762 0.221 0.000 1.505 97 H HN 0.022 nan 8.280 nan 0.000 0.429 98 V N 1.447 121.535 119.914 0.290 0.000 2.530 98 V HA 0.011 4.132 4.120 0.001 0.000 0.282 98 V C 1.191 177.312 176.094 0.046 0.000 1.048 98 V CA -0.253 62.090 62.300 0.071 0.000 0.997 98 V CB 1.667 33.389 31.823 -0.169 0.000 0.987 98 V HN 0.370 nan 8.190 nan 0.000 0.477 99 D N 6.894 127.283 120.400 -0.017 0.000 2.425 99 D HA 0.087 4.727 4.640 0.001 0.000 0.247 99 D C -1.629 174.439 176.300 -0.386 0.000 1.147 99 D CA -1.304 52.609 54.000 -0.144 0.000 0.879 99 D CB 2.084 42.831 40.800 -0.089 0.000 1.179 99 D HN 0.244 nan 8.370 nan 0.000 0.456 100 P HA -0.133 nan 4.420 nan 0.000 0.218 100 P C 1.012 178.146 177.300 -0.278 0.000 1.149 100 P CA 0.877 63.744 63.100 -0.388 0.000 0.817 100 P CB 0.294 32.014 31.700 0.033 0.000 0.785 101 E N 0.583 120.682 120.200 -0.168 0.000 2.187 101 E HA -0.236 4.115 4.350 0.001 0.000 0.199 101 E C 1.407 177.956 176.600 -0.084 0.000 1.004 101 E CA 1.838 58.186 56.400 -0.086 0.000 0.813 101 E CB -1.110 28.549 29.700 -0.069 0.000 0.736 101 E HN 0.291 nan 8.360 nan 0.000 0.468 102 N N -1.124 117.481 118.700 -0.158 0.000 2.396 102 N HA -0.052 4.688 4.740 0.001 0.000 0.180 102 N C 1.036 176.553 175.510 0.012 0.000 1.028 102 N CA 0.699 53.707 53.050 -0.071 0.000 0.893 102 N CB -0.110 38.367 38.487 -0.017 0.000 0.967 102 N HN 0.109 nan 8.380 nan 0.000 0.440 103 F N 1.794 121.752 119.950 0.014 0.000 2.126 103 F HA -0.084 4.444 4.527 0.001 0.000 0.299 103 F C 2.176 177.981 175.800 0.008 0.000 1.096 103 F CA 0.916 58.909 58.000 -0.012 0.000 1.255 103 F CB -0.645 38.334 39.000 -0.036 0.000 0.997 103 F HN 0.028 nan 8.300 nan 0.000 0.479 104 R N 0.631 121.238 120.500 0.179 0.000 2.080 104 R HA -0.152 4.189 4.340 0.001 0.000 0.236 104 R C 2.363 178.704 176.300 0.069 0.000 1.137 104 R CA 1.291 57.456 56.100 0.108 0.000 0.943 104 R CB -1.470 28.868 30.300 0.063 0.000 0.846 104 R HN 0.333 nan 8.270 nan 0.000 0.431 105 L N 0.828 122.052 121.223 0.000 0.000 2.017 105 L HA -0.178 4.162 4.340 0.001 0.000 0.208 105 L C 2.563 179.445 176.870 0.019 0.000 1.073 105 L CA 0.739 55.525 54.840 -0.090 0.000 0.745 105 L CB -0.625 41.208 42.059 -0.378 0.000 0.894 105 L HN 0.099 nan 8.230 nan 0.000 0.432 106 L N 0.610 121.870 121.223 0.063 0.000 2.043 106 L HA -0.153 4.188 4.340 0.001 0.000 0.212 106 L C 2.306 179.227 176.870 0.085 0.000 1.075 106 L CA 2.264 57.160 54.840 0.094 0.000 0.752 106 L CB -1.365 40.778 42.059 0.140 0.000 0.891 106 L HN 0.180 nan 8.230 nan 0.000 0.432 107 G N -1.016 107.857 108.800 0.122 0.000 2.418 107 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 107 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 107 G C 1.462 176.422 174.900 0.100 0.000 1.158 107 G CA 0.946 46.131 45.100 0.142 0.000 0.771 107 G HN 0.602 nan 8.290 nan 0.000 0.545 108 N N 0.145 118.902 118.700 0.096 0.000 2.216 108 N HA -0.076 4.664 4.740 0.001 0.000 0.183 108 N C 2.473 178.021 175.510 0.063 0.000 1.017 108 N CA 1.185 54.291 53.050 0.092 0.000 0.861 108 N CB -0.071 38.474 38.487 0.098 0.000 0.986 108 N HN 0.307 nan 8.380 nan 0.000 0.428 109 V N -0.009 119.945 119.914 0.068 0.000 2.407 109 V HA -0.127 3.994 4.120 0.001 0.000 0.248 109 V C 1.994 178.059 176.094 -0.049 0.000 1.055 109 V CA 1.252 63.567 62.300 0.026 0.000 1.049 109 V CB -0.876 30.979 31.823 0.054 0.000 0.662 109 V HN 0.308 nan 8.190 nan 0.000 0.455 110 L N -0.041 121.148 121.223 -0.058 0.000 2.079 110 L HA -0.119 4.222 4.340 0.001 0.000 0.210 110 L C 2.579 179.359 176.870 -0.151 0.000 1.081 110 L CA 2.215 56.976 54.840 -0.133 0.000 0.752 110 L CB -0.225 41.703 42.059 -0.218 0.000 0.896 110 L HN 0.347 nan 8.230 nan 0.000 0.433 111 V N -0.680 119.187 119.914 -0.079 0.000 2.358 111 V HA -0.310 3.810 4.120 0.001 0.000 0.246 111 V C 2.713 178.685 176.094 -0.204 0.000 1.047 111 V CA 1.732 63.980 62.300 -0.086 0.000 1.035 111 V CB -0.538 31.358 31.823 0.122 0.000 0.658 111 V HN 0.578 nan 8.190 nan 0.000 0.452 112 C N -0.494 118.739 119.300 -0.112 0.000 2.401 112 C HA -0.144 4.316 4.460 0.001 0.000 0.276 112 C C 2.745 177.614 174.990 -0.202 0.000 1.233 112 C CA 1.059 59.997 59.018 -0.132 0.000 1.753 112 C CB -0.917 26.768 27.740 -0.091 0.000 2.029 112 C HN 0.445 nan 8.230 nan 0.000 0.478 113 V N 0.622 120.398 119.914 -0.229 0.000 2.548 113 V HA -0.146 3.974 4.120 0.001 0.000 0.249 113 V C 2.197 178.070 176.094 -0.367 0.000 1.055 113 V CA 1.569 63.685 62.300 -0.306 0.000 1.065 113 V CB -0.461 31.168 31.823 -0.323 0.000 0.681 113 V HN 0.573 nan 8.190 nan 0.000 0.462 114 L N -0.195 120.793 121.223 -0.392 0.000 2.179 114 L HA -0.024 4.317 4.340 0.001 0.000 0.208 114 L C 2.680 179.217 176.870 -0.555 0.000 1.096 114 L CA 1.121 55.724 54.840 -0.396 0.000 0.779 114 L CB -0.718 40.996 42.059 -0.575 0.000 0.922 114 L HN 0.338 nan 8.230 nan 0.000 0.443 115 A N -0.631 121.745 122.820 -0.741 0.000 1.877 115 A HA -0.278 4.042 4.320 0.001 0.000 0.216 115 A C 2.217 179.776 177.584 -0.042 0.000 1.186 115 A CA 1.657 53.463 52.037 -0.384 0.000 0.620 115 A CB -0.984 17.892 19.000 -0.207 0.000 0.822 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 H N -1.548 117.425 119.070 -0.161 0.000 2.319 116 H HA -0.208 4.349 4.556 0.000 0.000 0.297 116 H C 2.069 177.397 175.328 -0.000 0.000 1.097 116 H CA 1.986 57.984 56.048 -0.082 0.000 1.285 116 H CB -0.110 29.566 29.762 -0.143 0.000 1.368 116 H HN 0.760 nan 8.280 nan 0.000 0.495 117 H N -1.759 117.126 119.070 -0.307 0.000 2.403 117 H HA -0.078 4.478 4.556 0.000 0.000 0.298 117 H C 1.360 176.333 175.328 -0.591 0.000 1.059 117 H CA 0.840 56.561 56.048 -0.545 0.000 1.363 117 H CB 0.279 29.647 29.762 -0.657 0.000 1.410 117 H HN 0.319 nan 8.280 nan 0.000 0.528 118 F N -0.169 119.788 119.950 0.013 0.000 2.717 118 F HA 0.194 4.721 4.527 0.001 0.000 0.295 118 F C 1.823 177.667 175.800 0.073 0.000 1.117 118 F CA 0.572 58.600 58.000 0.045 0.000 1.361 118 F CB 0.350 39.423 39.000 0.121 0.000 1.112 118 F HN 0.231 nan 8.300 nan 0.000 0.594 119 G N 1.137 110.051 108.800 0.190 0.000 2.583 119 G HA2 -0.439 3.522 3.960 0.001 0.000 0.292 119 G HA3 -0.439 3.522 3.960 0.001 0.000 0.292 119 G C 1.203 176.228 174.900 0.208 0.000 1.203 119 G CA 0.637 45.830 45.100 0.156 0.000 0.987 119 G HN 0.260 nan 8.290 nan 0.000 0.554 120 K N 1.025 121.518 120.400 0.155 0.000 2.218 120 K HA -0.082 4.238 4.320 0.001 0.000 0.205 120 K C 2.330 179.024 176.600 0.156 0.000 1.046 120 K CA 1.933 58.303 56.287 0.138 0.000 0.933 120 K CB -0.168 32.390 32.500 0.096 0.000 0.728 120 K HN 0.632 nan 8.250 nan 0.000 0.454 121 E N -0.467 119.852 120.200 0.200 0.000 2.347 121 E HA -0.115 4.235 4.350 0.001 0.000 0.196 121 E C 0.032 176.750 176.600 0.196 0.000 1.008 121 E CA 0.225 56.733 56.400 0.180 0.000 0.852 121 E CB 0.049 29.873 29.700 0.206 0.000 0.783 121 E HN 0.179 nan 8.360 nan 0.000 0.505 122 F N 2.960 122.978 119.950 0.113 0.000 2.606 122 F HA 0.049 4.576 4.527 0.000 0.000 0.347 122 F C 0.689 176.539 175.800 0.083 0.000 1.207 122 F CA -0.501 57.556 58.000 0.095 0.000 1.306 122 F CB -0.359 38.719 39.000 0.130 0.000 1.657 122 F HN -0.200 nan 8.300 nan 0.000 0.606 123 T N 0.568 115.104 114.554 -0.030 0.000 2.701 123 T HA 0.140 4.490 4.350 0.001 0.000 0.303 123 T C -1.582 173.069 174.700 -0.081 0.000 1.030 123 T CA -1.213 60.877 62.100 -0.018 0.000 1.010 123 T CB 0.697 69.552 68.868 -0.022 0.000 1.007 123 T HN 0.117 nan 8.240 nan 0.000 0.532 124 P HA 0.017 nan 4.420 nan 0.000 0.216 124 P C -1.365 175.898 177.300 -0.063 0.000 1.153 124 P CA 1.107 64.192 63.100 -0.025 0.000 0.848 124 P CB -1.179 30.526 31.700 0.008 0.000 0.787 125 P HA -0.091 nan 4.420 nan 0.000 0.218 125 P C 1.540 178.773 177.300 -0.111 0.000 1.148 125 P CA 1.134 64.195 63.100 -0.064 0.000 0.822 125 P CB -0.459 31.214 31.700 -0.045 0.000 0.784 126 V N 0.011 119.812 119.914 -0.187 0.000 2.719 126 V HA -0.178 3.942 4.120 0.001 0.000 0.252 126 V C 2.769 178.629 176.094 -0.389 0.000 1.065 126 V CA 1.506 63.643 62.300 -0.271 0.000 1.086 126 V CB -1.171 30.438 31.823 -0.356 0.000 0.700 126 V HN 0.183 nan 8.190 nan 0.000 0.467 127 Q N 0.333 119.852 119.800 -0.468 0.000 2.123 127 Q HA -0.163 4.177 4.340 0.001 0.000 0.199 127 Q C 2.285 178.294 176.000 0.016 0.000 0.966 127 Q CA 1.681 57.336 55.803 -0.246 0.000 0.845 127 Q CB -0.200 28.533 28.738 -0.009 0.000 0.907 127 Q HN 0.599 nan 8.270 nan 0.000 0.439 128 A N 1.075 123.884 122.820 -0.018 0.000 1.908 128 A HA -0.174 4.146 4.320 0.001 0.000 0.218 128 A C 2.312 179.905 177.584 0.014 0.000 1.181 128 A CA 1.872 53.918 52.037 0.014 0.000 0.627 128 A CB -1.038 17.958 19.000 -0.006 0.000 0.818 128 A HN 0.566 nan 8.150 nan 0.000 0.445 129 A N -1.790 121.013 122.820 -0.028 0.000 1.902 129 A HA -0.107 4.214 4.320 0.001 0.000 0.217 129 A C 2.104 179.634 177.584 -0.090 0.000 1.181 129 A CA 1.644 53.634 52.037 -0.079 0.000 0.623 129 A CB -0.762 18.151 19.000 -0.146 0.000 0.818 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 Y N 0.135 120.448 120.300 0.020 0.000 2.314 130 Y HA -0.145 4.406 4.550 0.001 0.000 0.293 130 Y C 2.762 178.739 175.900 0.128 0.000 1.129 130 Y CA 1.578 59.745 58.100 0.112 0.000 1.201 130 Y CB 0.027 38.632 38.460 0.241 0.000 0.999 130 Y HN 0.332 nan 8.280 nan 0.000 0.541 131 Q N 0.242 120.183 119.800 0.235 0.000 2.167 131 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 131 Q C 2.036 178.101 176.000 0.108 0.000 0.970 131 Q CA 1.162 57.069 55.803 0.173 0.000 0.855 131 Q CB -0.252 28.566 28.738 0.132 0.000 0.911 131 Q HN 0.462 nan 8.270 nan 0.000 0.438 132 K N 0.088 120.524 120.400 0.061 0.000 2.026 132 K HA -0.106 4.214 4.320 0.001 0.000 0.208 132 K C 2.193 178.799 176.600 0.010 0.000 1.048 132 K CA 1.239 57.539 56.287 0.022 0.000 0.929 132 K CB 0.046 32.542 32.500 -0.006 0.000 0.713 132 K HN -0.020 nan 8.250 nan 0.000 0.439 133 V N 0.448 120.362 119.914 0.000 0.000 2.237 133 V HA -0.237 3.883 4.120 0.001 0.000 0.245 133 V C 2.194 178.297 176.094 0.014 0.000 1.046 133 V CA 1.537 63.817 62.300 -0.033 0.000 1.007 133 V CB -0.456 31.323 31.823 -0.073 0.000 0.638 133 V HN 0.113 nan 8.190 nan 0.000 0.445 134 V N 0.324 120.348 119.914 0.184 0.000 2.313 134 V HA -0.380 3.741 4.120 0.001 0.000 0.253 134 V C 2.687 178.841 176.094 0.101 0.000 1.070 134 V CA 2.525 64.978 62.300 0.255 0.000 1.057 134 V CB -0.969 31.038 31.823 0.307 0.000 0.653 134 V HN 0.600 nan 8.190 nan 0.000 0.450 135 A N -0.489 122.373 122.820 0.070 0.000 1.969 135 A HA -0.012 4.308 4.320 0.001 0.000 0.218 135 A C 2.364 179.941 177.584 -0.011 0.000 1.169 135 A CA 1.714 53.775 52.037 0.040 0.000 0.635 135 A CB -1.040 17.985 19.000 0.043 0.000 0.810 135 A HN 0.565 nan 8.150 nan 0.000 0.445 136 G N -0.170 108.604 108.800 -0.044 0.000 2.433 136 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 136 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 136 G C 1.529 176.316 174.900 -0.189 0.000 1.186 136 G CA 1.409 46.455 45.100 -0.089 0.000 0.779 136 G HN 0.308 nan 8.290 nan 0.000 0.543 137 V N 1.843 121.572 119.914 -0.309 0.000 2.255 137 V HA -0.177 3.943 4.120 0.001 0.000 0.247 137 V C 3.383 179.164 176.094 -0.520 0.000 1.051 137 V CA 2.170 64.100 62.300 -0.617 0.000 1.018 137 V CB -1.189 30.169 31.823 -0.776 0.000 0.641 137 V HN 0.491 nan 8.190 nan 0.000 0.445 138 A N 0.468 123.141 122.820 -0.246 0.000 1.948 138 A HA -0.305 4.015 4.320 0.001 0.000 0.220 138 A C 2.016 179.580 177.584 -0.033 0.000 1.177 138 A CA 2.553 54.540 52.037 -0.084 0.000 0.636 138 A CB -0.815 18.243 19.000 0.097 0.000 0.815 138 A HN 0.627 nan 8.150 nan 0.000 0.449 139 N N 0.041 118.720 118.700 -0.035 0.000 2.216 139 N HA 0.016 4.756 4.740 0.001 0.000 0.183 139 N C 1.837 177.342 175.510 -0.007 0.000 1.017 139 N CA 1.497 54.580 53.050 0.054 0.000 0.861 139 N CB -0.515 38.004 38.487 0.054 0.000 0.986 139 N HN 0.470 nan 8.380 nan 0.000 0.428 140 A N 0.845 123.574 122.820 -0.151 0.000 1.858 140 A HA -0.046 4.274 4.320 0.001 0.000 0.216 140 A C 2.243 179.710 177.584 -0.196 0.000 1.190 140 A CA 0.947 52.880 52.037 -0.173 0.000 0.617 140 A CB -0.908 17.951 19.000 -0.234 0.000 0.827 140 A HN 0.231 nan 8.150 nan 0.000 0.443 141 L N -0.756 120.222 121.223 -0.409 0.000 2.079 141 L HA -0.228 4.112 4.340 0.001 0.000 0.210 141 L C 2.901 179.650 176.870 -0.202 0.000 1.081 141 L CA 1.103 55.654 54.840 -0.483 0.000 0.752 141 L CB -0.290 41.077 42.059 -1.154 0.000 0.896 141 L HN 0.462 nan 8.230 nan 0.000 0.433 142 A N -1.419 121.393 122.820 -0.013 0.000 2.119 142 A HA -0.219 4.102 4.320 0.001 0.000 0.216 142 A C 1.936 179.367 177.584 -0.256 0.000 1.152 142 A CA 1.080 53.215 52.037 0.163 0.000 0.708 142 A CB -0.736 18.470 19.000 0.344 0.000 0.805 142 A HN 0.587 nan 8.150 nan 0.000 0.460 143 H N 0.398 119.189 119.070 -0.465 0.000 2.353 143 H HA -0.166 4.390 4.556 0.000 0.000 0.298 143 H C 1.758 176.859 175.328 -0.378 0.000 1.103 143 H CA 2.233 57.912 56.048 -0.616 0.000 1.293 143 H CB -0.126 29.513 29.762 -0.206 0.000 1.372 143 H HN 0.350 nan 8.280 nan 0.000 0.501 144 K N -0.870 119.361 120.400 -0.281 0.000 2.585 144 K HA -0.101 4.219 4.320 0.001 0.000 0.194 144 K C 0.811 177.309 176.600 -0.170 0.000 1.037 144 K CA 0.790 56.904 56.287 -0.288 0.000 0.964 144 K CB -0.090 32.289 32.500 -0.201 0.000 0.787 144 K HN 0.397 nan 8.250 nan 0.000 0.488 145 Y N -0.619 119.604 120.300 -0.128 0.000 2.389 145 Y HA 0.054 4.604 4.550 0.001 0.000 0.292 145 Y C 0.975 176.951 175.900 0.126 0.000 1.117 145 Y CA 0.037 58.156 58.100 0.033 0.000 1.195 145 Y CB -0.348 38.179 38.460 0.112 0.000 1.076 145 Y HN 0.042 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.151 119.070 0.136 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.076 56.048 0.046 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496