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 1yeu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPGTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 H N 4.717 123.758 119.070 -0.047 0.000 4.524 2 H HA 0.192 4.750 4.556 0.002 0.000 0.196 2 H C -1.146 174.154 175.328 -0.048 0.000 1.267 2 H CA 0.578 56.601 56.048 -0.042 0.000 1.489 2 H CB 0.065 29.807 29.762 -0.034 0.000 1.733 2 H HN 0.497 nan 8.280 nan 0.000 0.815 3 L N 3.640 124.698 121.223 -0.275 0.000 2.282 3 L HA 0.131 4.472 4.340 0.002 0.000 0.288 3 L C 0.908 177.566 176.870 -0.354 0.000 1.033 3 L CA -0.520 54.143 54.840 -0.294 0.000 0.807 3 L CB 1.689 43.635 42.059 -0.188 0.000 1.209 3 L HN 0.381 nan 8.230 nan 0.000 0.423 4 T N 4.640 118.973 114.554 -0.368 0.000 2.903 4 T HA 0.055 4.406 4.350 0.002 0.000 0.314 4 T C -1.502 173.104 174.700 -0.158 0.000 1.078 4 T CA -0.759 61.190 62.100 -0.252 0.000 1.114 4 T CB 1.061 69.818 68.868 -0.185 0.000 0.987 4 T HN 0.459 nan 8.240 nan 0.000 0.548 5 P HA -0.077 nan 4.420 nan 0.000 0.217 5 P C 1.445 178.700 177.300 -0.075 0.000 1.151 5 P CA 0.731 63.781 63.100 -0.083 0.000 0.828 5 P CB 0.096 31.761 31.700 -0.059 0.000 0.788 6 E N 0.574 120.732 120.200 -0.069 0.000 2.347 6 E HA -0.160 4.191 4.350 0.002 0.000 0.196 6 E C 1.457 178.014 176.600 -0.071 0.000 1.008 6 E CA 0.970 57.335 56.400 -0.058 0.000 0.852 6 E CB -0.688 28.985 29.700 -0.045 0.000 0.783 6 E HN 0.391 nan 8.360 nan 0.000 0.505 7 E N 1.374 121.517 120.200 -0.095 0.000 2.051 7 E HA -0.040 4.311 4.350 0.002 0.000 0.189 7 E C 2.022 178.546 176.600 -0.127 0.000 0.979 7 E CA 0.528 56.860 56.400 -0.113 0.000 0.803 7 E CB 0.023 29.642 29.700 -0.135 0.000 0.761 7 E HN 0.162 nan 8.360 nan 0.000 0.451 8 K N 0.641 120.966 120.400 -0.126 0.000 2.152 8 K HA -0.140 4.181 4.320 0.002 0.000 0.206 8 K C 2.361 178.905 176.600 -0.094 0.000 1.048 8 K CA 1.317 57.529 56.287 -0.125 0.000 0.933 8 K CB -0.127 32.308 32.500 -0.108 0.000 0.721 8 K HN -0.031 nan 8.250 nan 0.000 0.447 9 S N 0.092 115.749 115.700 -0.071 0.000 2.414 9 S HA -0.022 4.449 4.470 0.002 0.000 0.227 9 S C 1.974 176.557 174.600 -0.028 0.000 1.022 9 S CA 0.865 59.040 58.200 -0.042 0.000 0.958 9 S CB 0.012 63.191 63.200 -0.035 0.000 0.797 9 S HN 0.327 nan 8.310 nan 0.000 0.493 10 A N 1.146 123.941 122.820 -0.043 0.000 1.872 10 A HA 0.097 4.418 4.320 0.002 0.000 0.214 10 A C 2.324 179.916 177.584 0.013 0.000 1.187 10 A CA 1.549 53.575 52.037 -0.019 0.000 0.614 10 A CB -1.115 17.864 19.000 -0.035 0.000 0.826 10 A HN 0.435 nan 8.150 nan 0.000 0.442 11 V N -0.201 119.664 119.914 -0.082 0.000 2.252 11 V HA -0.282 3.839 4.120 0.002 0.000 0.249 11 V C 2.748 178.885 176.094 0.072 0.000 1.056 11 V CA 2.640 64.838 62.300 -0.171 0.000 1.022 11 V CB -1.421 30.128 31.823 -0.455 0.000 0.641 11 V HN 0.595 nan 8.190 nan 0.000 0.445 12 T N 0.256 114.828 114.554 0.030 0.000 2.607 12 T HA -0.248 4.103 4.350 0.002 0.000 0.267 12 T C 2.047 176.846 174.700 0.165 0.000 1.049 12 T CA 2.005 64.166 62.100 0.101 0.000 1.162 12 T CB -0.567 68.319 68.868 0.029 0.000 0.863 12 T HN 0.600 nan 8.240 nan 0.000 0.424 13 A N 0.676 123.555 122.820 0.098 0.000 1.948 13 A HA -0.073 4.249 4.320 0.002 0.000 0.220 13 A C 2.242 179.874 177.584 0.080 0.000 1.177 13 A CA 1.514 53.596 52.037 0.076 0.000 0.636 13 A CB -0.777 18.243 19.000 0.034 0.000 0.815 13 A HN 0.427 nan 8.150 nan 0.000 0.449 14 L N -1.669 119.622 121.223 0.113 0.000 2.131 14 L HA -0.028 4.313 4.340 0.002 0.000 0.206 14 L C 2.239 179.161 176.870 0.087 0.000 1.087 14 L CA 1.359 56.187 54.840 -0.019 0.000 0.767 14 L CB -0.447 41.618 42.059 0.009 0.000 0.917 14 L HN 0.689 nan 8.230 nan 0.000 0.441 15 W N 0.274 121.644 121.300 0.117 0.000 2.363 15 W HA -0.133 4.528 4.660 0.002 0.000 0.296 15 W C 1.893 178.487 176.519 0.124 0.000 1.212 15 W CA 1.249 58.698 57.345 0.173 0.000 1.260 15 W CB -0.312 29.286 29.460 0.229 0.000 1.131 15 W HN 0.359 nan 8.180 nan 0.000 0.530 16 G N 0.717 109.632 108.800 0.191 0.000 2.501 16 G HA2 -0.274 3.687 3.960 0.002 0.000 0.220 16 G HA3 -0.274 3.687 3.960 0.002 0.000 0.220 16 G C 1.361 176.265 174.900 0.007 0.000 1.114 16 G CA 0.654 45.804 45.100 0.083 0.000 0.757 16 G HN 0.294 nan 8.290 nan 0.000 0.559 17 K N -0.169 120.233 120.400 0.004 0.000 2.373 17 K HA 0.260 4.581 4.320 0.002 0.000 0.202 17 K C -0.156 176.499 176.600 0.092 0.000 1.025 17 K CA -0.300 56.027 56.287 0.067 0.000 1.115 17 K CB 1.455 34.046 32.500 0.151 0.000 0.858 17 K HN 0.097 nan 8.250 nan 0.000 0.525 18 V N 2.915 122.760 119.914 -0.115 0.000 2.530 18 V HA 0.019 4.140 4.120 0.002 0.000 0.282 18 V C 0.276 176.220 176.094 -0.251 0.000 1.048 18 V CA -0.745 61.423 62.300 -0.220 0.000 0.997 18 V CB 0.933 32.306 31.823 -0.750 0.000 0.987 18 V HN 0.271 nan 8.190 nan 0.000 0.477 19 N N 4.875 123.457 118.700 -0.196 0.000 2.415 19 N HA 0.086 4.827 4.740 0.002 0.000 0.250 19 N C 0.815 176.203 175.510 -0.204 0.000 1.127 19 N CA 0.090 53.045 53.050 -0.159 0.000 0.945 19 N CB 1.529 39.953 38.487 -0.105 0.000 1.196 19 N HN 0.406 nan 8.380 nan 0.000 0.499 20 V N 3.777 123.583 119.914 -0.179 0.000 2.287 20 V HA -0.276 3.845 4.120 0.002 0.000 0.248 20 V C 1.357 177.391 176.094 -0.100 0.000 1.053 20 V CA 1.939 64.154 62.300 -0.141 0.000 1.027 20 V CB -0.481 31.305 31.823 -0.061 0.000 0.646 20 V HN 0.601 nan 8.190 nan 0.000 0.447 21 D N -0.246 120.111 120.400 -0.072 0.000 2.116 21 D HA -0.203 4.439 4.640 0.002 0.000 0.193 21 D C 2.197 178.451 176.300 -0.075 0.000 0.998 21 D CA 1.745 55.713 54.000 -0.054 0.000 0.836 21 D CB -0.141 40.635 40.800 -0.039 0.000 0.951 21 D HN 0.587 nan 8.370 nan 0.000 0.449 22 E N -0.038 120.104 120.200 -0.097 0.000 2.028 22 E HA -0.084 4.267 4.350 0.002 0.000 0.190 22 E C 2.298 178.793 176.600 -0.174 0.000 0.984 22 E CA 0.592 56.936 56.400 -0.094 0.000 0.800 22 E CB -0.008 29.680 29.700 -0.020 0.000 0.758 22 E HN 0.068 nan 8.360 nan 0.000 0.448 23 V N 1.014 120.750 119.914 -0.297 0.000 2.407 23 V HA -0.189 3.932 4.120 0.002 0.000 0.248 23 V C 2.280 178.246 176.094 -0.212 0.000 1.055 23 V CA 2.022 64.097 62.300 -0.375 0.000 1.049 23 V CB -0.821 30.735 31.823 -0.444 0.000 0.662 23 V HN 0.426 nan 8.190 nan 0.000 0.455 24 G N -0.283 108.433 108.800 -0.140 0.000 2.403 24 G HA2 -0.081 3.880 3.960 0.002 0.000 0.216 24 G HA3 -0.081 3.880 3.960 0.002 0.000 0.216 24 G C 1.594 176.447 174.900 -0.078 0.000 1.154 24 G CA 0.819 45.872 45.100 -0.078 0.000 0.784 24 G HN 0.573 nan 8.290 nan 0.000 0.538 25 G N 0.182 108.934 108.800 -0.079 0.000 2.403 25 G HA2 -0.076 3.885 3.960 0.002 0.000 0.216 25 G HA3 -0.076 3.885 3.960 0.002 0.000 0.216 25 G C 1.512 176.363 174.900 -0.082 0.000 1.154 25 G CA 0.992 46.051 45.100 -0.070 0.000 0.784 25 G HN 0.493 nan 8.290 nan 0.000 0.538 26 E N 0.210 120.349 120.200 -0.102 0.000 2.072 26 E HA -0.021 4.331 4.350 0.002 0.000 0.191 26 E C 2.835 179.373 176.600 -0.103 0.000 0.985 26 E CA 0.826 57.161 56.400 -0.109 0.000 0.801 26 E CB -0.124 29.498 29.700 -0.130 0.000 0.750 26 E HN 0.355 nan 8.360 nan 0.000 0.452 27 A N 0.674 123.428 122.820 -0.110 0.000 1.873 27 A HA -0.163 4.159 4.320 0.002 0.000 0.215 27 A C 2.098 179.649 177.584 -0.054 0.000 1.186 27 A CA 1.029 53.018 52.037 -0.080 0.000 0.616 27 A CB -0.587 18.362 19.000 -0.086 0.000 0.823 27 A HN 0.303 nan 8.150 nan 0.000 0.442 28 L N -0.168 121.010 121.223 -0.075 0.000 2.093 28 L HA 0.009 4.350 4.340 0.002 0.000 0.208 28 L C 2.523 179.342 176.870 -0.086 0.000 1.085 28 L CA 1.864 56.646 54.840 -0.097 0.000 0.755 28 L CB -0.740 41.223 42.059 -0.159 0.000 0.904 28 L HN 0.358 nan 8.230 nan 0.000 0.435 29 G N -0.915 107.841 108.800 -0.073 0.000 2.446 29 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 29 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 29 G C 1.748 176.626 174.900 -0.037 0.000 1.168 29 G CA 0.773 45.839 45.100 -0.055 0.000 0.771 29 G HN 0.335 nan 8.290 nan 0.000 0.551 30 R N -0.524 119.953 120.500 -0.037 0.000 2.115 30 R HA 0.055 4.396 4.340 0.002 0.000 0.230 30 R C 2.490 178.800 176.300 0.017 0.000 1.111 30 R CA 0.851 56.935 56.100 -0.027 0.000 0.976 30 R CB -0.417 29.861 30.300 -0.037 0.000 0.870 30 R HN 0.390 nan 8.270 nan 0.000 0.445 31 L N 1.045 122.308 121.223 0.066 0.000 2.012 31 L HA -0.170 4.171 4.340 0.002 0.000 0.210 31 L C 1.823 178.805 176.870 0.188 0.000 1.073 31 L CA 1.770 56.722 54.840 0.187 0.000 0.748 31 L CB -0.180 41.975 42.059 0.160 0.000 0.891 31 L HN 0.113 nan 8.230 nan 0.000 0.431 32 L N -2.030 119.252 121.223 0.098 0.000 2.313 32 L HA -0.071 4.270 4.340 0.002 0.000 0.214 32 L C 2.256 179.163 176.870 0.061 0.000 1.119 32 L CA 0.182 55.086 54.840 0.106 0.000 0.809 32 L CB -0.459 41.636 42.059 0.060 0.000 0.933 32 L HN 0.108 nan 8.230 nan 0.000 0.449 33 V N -0.813 119.108 119.914 0.011 0.000 2.379 33 V HA -0.143 3.979 4.120 0.002 0.000 0.243 33 V C 2.275 178.321 176.094 -0.081 0.000 1.035 33 V CA 1.151 63.437 62.300 -0.025 0.000 1.035 33 V CB 0.339 32.139 31.823 -0.037 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.342 118.471 119.914 -0.168 0.000 2.719 34 V HA -0.085 4.037 4.120 0.002 0.000 0.252 34 V C 0.636 176.344 176.094 -0.644 0.000 1.065 34 V CA 1.220 63.265 62.300 -0.424 0.000 1.086 34 V CB -0.522 30.959 31.823 -0.570 0.000 0.700 34 V HN 0.626 nan 8.190 nan 0.000 0.467 35 Y N -1.053 119.275 120.300 0.046 0.000 2.658 35 Y HA 0.394 4.945 4.550 0.001 0.000 0.362 35 Y C -1.883 174.061 175.900 0.074 0.000 1.017 35 Y CA -2.808 55.327 58.100 0.059 0.000 1.134 35 Y CB 0.411 38.913 38.460 0.069 0.000 1.144 35 Y HN 0.167 nan 8.280 nan 0.000 0.655 36 P HA -0.202 nan 4.420 nan 0.000 0.219 36 P C 1.831 179.210 177.300 0.133 0.000 1.144 36 P CA 1.971 65.141 63.100 0.117 0.000 0.806 36 P CB 0.365 32.105 31.700 0.066 0.000 0.771 37 G N 0.533 109.424 108.800 0.151 0.000 2.672 37 G HA2 -0.367 3.594 3.960 0.002 0.000 0.218 37 G HA3 -0.367 3.594 3.960 0.002 0.000 0.218 37 G C 1.554 176.553 174.900 0.165 0.000 1.238 37 G CA 2.473 47.650 45.100 0.129 0.000 0.791 37 G HN 0.373 nan 8.290 nan 0.000 0.606 38 T N -0.710 114.003 114.554 0.265 0.000 2.946 38 T HA -0.199 4.152 4.350 0.002 0.000 0.270 38 T C 2.101 177.052 174.700 0.418 0.000 1.129 38 T CA 1.867 64.212 62.100 0.408 0.000 1.103 38 T CB -0.471 68.639 68.868 0.404 0.000 0.839 38 T HN 0.563 nan 8.240 nan 0.000 0.544 39 Q N 1.097 121.055 119.800 0.263 0.000 2.234 39 Q HA -0.173 4.169 4.340 0.002 0.000 0.206 39 Q C 2.599 178.659 176.000 0.100 0.000 0.980 39 Q CA 1.557 57.499 55.803 0.231 0.000 0.869 39 Q CB -0.429 28.392 28.738 0.138 0.000 0.912 39 Q HN 0.822 nan 8.270 nan 0.000 0.436 40 R N 0.316 120.766 120.500 -0.083 0.000 2.159 40 R HA -0.146 4.195 4.340 0.002 0.000 0.237 40 R C 1.319 177.363 176.300 -0.427 0.000 1.131 40 R CA 1.562 57.478 56.100 -0.306 0.000 0.982 40 R CB -0.403 29.622 30.300 -0.458 0.000 0.868 40 R HN 0.178 nan 8.270 nan 0.000 0.453 41 F N -0.219 119.617 119.950 -0.190 0.000 2.615 41 F HA 0.170 4.698 4.527 0.002 0.000 0.297 41 F C 0.741 176.166 175.800 -0.626 0.000 1.124 41 F CA 0.313 58.053 58.000 -0.433 0.000 1.451 41 F CB 0.158 38.762 39.000 -0.660 0.000 1.103 41 F HN -0.095 nan 8.300 nan 0.000 0.569 42 F N -0.300 119.620 119.950 -0.050 0.000 2.772 42 F HA 0.228 4.756 4.527 0.002 0.000 0.302 42 F C 1.504 177.224 175.800 -0.135 0.000 1.136 42 F CA -0.637 57.167 58.000 -0.326 0.000 1.322 42 F CB -0.731 37.979 39.000 -0.484 0.000 0.967 42 F HN -0.069 nan 8.300 nan 0.000 0.513 43 E N 0.472 120.707 120.200 0.058 0.000 2.130 43 E HA -0.227 4.124 4.350 0.002 0.000 0.196 43 E C 2.309 178.997 176.600 0.147 0.000 0.998 43 E CA 1.750 58.202 56.400 0.086 0.000 0.806 43 E CB -0.033 29.684 29.700 0.028 0.000 0.738 43 E HN 0.383 nan 8.360 nan 0.000 0.459 44 S N -0.135 115.664 115.700 0.166 0.000 2.500 44 S HA -0.119 4.352 4.470 0.002 0.000 0.239 44 S C 1.448 176.287 174.600 0.400 0.000 0.989 44 S CA 0.539 58.882 58.200 0.239 0.000 0.951 44 S CB -0.233 63.108 63.200 0.235 0.000 0.759 44 S HN 0.127 nan 8.310 nan 0.000 0.523 45 F N 2.352 122.386 119.950 0.140 0.000 2.615 45 F HA 0.423 4.952 4.527 0.002 0.000 0.297 45 F C 1.938 177.786 175.800 0.080 0.000 1.124 45 F CA -0.302 57.772 58.000 0.122 0.000 1.451 45 F CB -0.395 38.700 39.000 0.159 0.000 1.103 45 F HN 0.535 nan 8.300 nan 0.000 0.569 46 G N -0.109 108.841 108.800 0.250 0.000 2.408 46 G HA2 -0.208 3.753 3.960 0.002 0.000 0.204 46 G HA3 -0.208 3.753 3.960 0.002 0.000 0.204 46 G C -1.026 173.946 174.900 0.119 0.000 1.186 46 G CA -0.443 44.743 45.100 0.144 0.000 1.139 46 G HN 0.072 nan 8.290 nan 0.000 0.563 47 D N 1.463 121.914 120.400 0.085 0.000 2.344 47 D HA 0.464 5.105 4.640 0.002 0.000 0.253 47 D C 1.257 177.598 176.300 0.069 0.000 1.255 47 D CA 0.071 54.110 54.000 0.065 0.000 0.894 47 D CB -0.018 40.808 40.800 0.043 0.000 1.067 47 D HN 0.447 nan 8.370 nan 0.000 0.492 48 L N 2.992 124.258 121.223 0.072 0.000 3.110 48 L HA 0.099 4.440 4.340 0.002 0.000 0.266 48 L C 1.950 178.848 176.870 0.046 0.000 1.257 48 L CA -0.238 54.642 54.840 0.066 0.000 1.038 48 L CB -0.002 42.109 42.059 0.087 0.000 1.395 48 L HN 0.319 nan 8.230 nan 0.000 0.566 49 S N -0.736 114.987 115.700 0.037 0.000 2.383 49 S HA -0.094 4.377 4.470 0.002 0.000 0.229 49 S C 1.036 175.648 174.600 0.019 0.000 1.030 49 S CA 1.258 59.474 58.200 0.027 0.000 1.002 49 S CB -0.528 62.685 63.200 0.022 0.000 0.829 49 S HN 0.547 nan 8.310 nan 0.000 0.467 50 T N -3.573 110.991 114.554 0.017 0.000 2.868 50 T HA 0.559 4.910 4.350 0.002 0.000 0.306 50 T C -2.815 171.888 174.700 0.005 0.000 1.224 50 T CA -1.777 60.328 62.100 0.008 0.000 1.012 50 T CB 1.641 70.513 68.868 0.006 0.000 1.221 50 T HN -0.217 nan 8.240 nan 0.000 0.499 51 P HA -0.148 nan 4.420 nan 0.000 0.217 51 P C 1.108 178.402 177.300 -0.010 0.000 1.162 51 P CA 1.348 64.442 63.100 -0.010 0.000 0.901 51 P CB -0.018 31.672 31.700 -0.016 0.000 0.793 52 D N -1.031 119.364 120.400 -0.009 0.000 2.178 52 D HA -0.100 4.541 4.640 0.002 0.000 0.201 52 D C 1.955 178.251 176.300 -0.005 0.000 0.980 52 D CA 1.460 55.454 54.000 -0.010 0.000 0.842 52 D CB -0.520 40.275 40.800 -0.009 0.000 0.948 52 D HN 0.104 nan 8.370 nan 0.000 0.472 53 A N 0.789 123.609 122.820 0.001 0.000 1.902 53 A HA -0.124 4.197 4.320 0.002 0.000 0.217 53 A C 2.555 180.145 177.584 0.010 0.000 1.181 53 A CA 1.065 53.106 52.037 0.008 0.000 0.623 53 A CB -0.638 18.372 19.000 0.016 0.000 0.818 53 A HN 0.135 nan 8.150 nan 0.000 0.443 54 V N 0.047 119.966 119.914 0.009 0.000 2.307 54 V HA -0.230 3.892 4.120 0.002 0.000 0.245 54 V C 2.465 178.556 176.094 -0.005 0.000 1.045 54 V CA 1.863 64.169 62.300 0.010 0.000 1.024 54 V CB -0.626 31.201 31.823 0.007 0.000 0.651 54 V HN 0.523 nan 8.190 nan 0.000 0.449 55 M N 0.402 119.993 119.600 -0.016 0.000 2.619 55 M HA 0.103 4.584 4.480 0.002 0.000 0.251 55 M C 1.952 178.237 176.300 -0.026 0.000 1.106 55 M CA 1.303 56.587 55.300 -0.027 0.000 1.086 55 M CB -1.328 31.251 32.600 -0.035 0.000 1.465 55 M HN 0.417 nan 8.290 nan 0.000 0.506 56 G N 0.138 108.927 108.800 -0.018 0.000 2.887 56 G HA2 -0.068 3.893 3.960 0.002 0.000 0.211 56 G HA3 -0.068 3.893 3.960 0.002 0.000 0.211 56 G C 0.666 175.554 174.900 -0.019 0.000 1.152 56 G CA -0.249 44.840 45.100 -0.019 0.000 0.769 56 G HN 0.379 nan 8.290 nan 0.000 0.541 57 N N 1.833 120.525 118.700 -0.013 0.000 2.434 57 N HA 0.069 4.810 4.740 0.002 0.000 0.268 57 N C -1.230 174.252 175.510 -0.046 0.000 1.256 57 N CA -1.412 51.627 53.050 -0.018 0.000 0.914 57 N CB 1.885 40.379 38.487 0.010 0.000 1.088 57 N HN 0.025 nan 8.380 nan 0.000 0.478 58 P HA -0.078 nan 4.420 nan 0.000 0.230 58 P C 0.599 177.817 177.300 -0.135 0.000 1.158 58 P CA 1.032 64.086 63.100 -0.076 0.000 0.769 58 P CB 0.516 32.179 31.700 -0.061 0.000 0.807 59 K N -0.421 119.849 120.400 -0.216 0.000 2.137 59 K HA 0.025 4.346 4.320 0.002 0.000 0.202 59 K C 2.051 178.375 176.600 -0.461 0.000 1.052 59 K CA 0.574 56.571 56.287 -0.484 0.000 0.961 59 K CB -0.349 31.677 32.500 -0.790 0.000 0.741 59 K HN -0.046 nan 8.250 nan 0.000 0.452 60 V N 2.173 121.982 119.914 -0.174 0.000 2.332 60 V HA -0.272 3.849 4.120 0.002 0.000 0.248 60 V C 2.057 178.144 176.094 -0.011 0.000 1.055 60 V CA 1.761 64.077 62.300 0.027 0.000 1.038 60 V CB -0.344 31.498 31.823 0.032 0.000 0.651 60 V HN 0.288 nan 8.190 nan 0.000 0.450 61 K N -0.035 120.339 120.400 -0.043 0.000 2.057 61 K HA -0.124 4.197 4.320 0.002 0.000 0.207 61 K C 2.260 178.854 176.600 -0.009 0.000 1.049 61 K CA 1.497 57.765 56.287 -0.032 0.000 0.931 61 K CB -0.352 32.125 32.500 -0.038 0.000 0.714 61 K HN 0.493 nan 8.250 nan 0.000 0.440 62 A N 0.740 123.552 122.820 -0.014 0.000 1.929 62 A HA -0.172 4.149 4.320 0.002 0.000 0.216 62 A C 1.961 179.616 177.584 0.119 0.000 1.176 62 A CA 1.425 53.475 52.037 0.022 0.000 0.628 62 A CB -0.610 18.377 19.000 -0.022 0.000 0.816 62 A HN 0.300 nan 8.150 nan 0.000 0.444 63 H N 0.225 119.306 119.070 0.020 0.000 2.389 63 H HA -0.014 4.543 4.556 0.002 0.000 0.299 63 H C 2.159 177.564 175.328 0.129 0.000 1.081 63 H CA 1.420 57.552 56.048 0.139 0.000 1.345 63 H CB -0.802 29.163 29.762 0.338 0.000 1.393 63 H HN 0.312 nan 8.280 nan 0.000 0.520 64 G N 0.610 109.420 108.800 0.017 0.000 2.476 64 G HA2 -0.357 3.604 3.960 0.002 0.000 0.218 64 G HA3 -0.357 3.604 3.960 0.002 0.000 0.218 64 G C 1.847 176.763 174.900 0.028 0.000 1.164 64 G CA 0.988 46.061 45.100 -0.045 0.000 0.768 64 G HN 0.473 nan 8.290 nan 0.000 0.560 65 K N 0.273 120.704 120.400 0.053 0.000 2.063 65 K HA -0.121 4.200 4.320 0.002 0.000 0.208 65 K C 2.464 179.139 176.600 0.125 0.000 1.048 65 K CA 1.673 58.002 56.287 0.070 0.000 0.928 65 K CB -0.159 32.373 32.500 0.052 0.000 0.713 65 K HN 0.241 nan 8.250 nan 0.000 0.442 66 K N -0.208 120.295 120.400 0.172 0.000 2.097 66 K HA -0.076 4.245 4.320 0.002 0.000 0.205 66 K C 1.804 178.542 176.600 0.231 0.000 1.050 66 K CA 1.116 57.534 56.287 0.218 0.000 0.938 66 K CB 0.128 32.812 32.500 0.308 0.000 0.718 66 K HN -0.019 nan 8.250 nan 0.000 0.442 67 V N 0.709 120.743 119.914 0.200 0.000 2.307 67 V HA -0.210 3.911 4.120 0.002 0.000 0.245 67 V C 1.963 178.192 176.094 0.224 0.000 1.045 67 V CA 1.324 63.733 62.300 0.182 0.000 1.024 67 V CB -0.310 31.548 31.823 0.059 0.000 0.651 67 V HN 0.231 nan 8.190 nan 0.000 0.449 68 L N 1.043 122.386 121.223 0.199 0.000 2.191 68 L HA -0.033 4.308 4.340 0.002 0.000 0.212 68 L C 2.435 179.525 176.870 0.367 0.000 1.103 68 L CA 2.000 57.018 54.840 0.296 0.000 0.769 68 L CB -1.272 40.917 42.059 0.217 0.000 0.908 68 L HN 0.354 nan 8.230 nan 0.000 0.438 69 G N -1.350 107.609 108.800 0.265 0.000 2.422 69 G HA2 -0.218 3.743 3.960 0.002 0.000 0.218 69 G HA3 -0.218 3.743 3.960 0.002 0.000 0.218 69 G C 1.660 176.699 174.900 0.232 0.000 1.146 69 G CA 0.712 45.955 45.100 0.239 0.000 0.769 69 G HN 0.490 nan 8.290 nan 0.000 0.547 70 A N 0.061 123.024 122.820 0.239 0.000 1.970 70 A HA 0.214 4.535 4.320 0.002 0.000 0.216 70 A C 2.078 179.820 177.584 0.263 0.000 1.170 70 A CA 1.168 53.324 52.037 0.198 0.000 0.645 70 A CB -0.414 18.737 19.000 0.252 0.000 0.816 70 A HN 0.356 nan 8.150 nan 0.000 0.447 71 F N 1.303 121.373 119.950 0.200 0.000 2.186 71 F HA -0.105 4.423 4.527 0.002 0.000 0.299 71 F C 2.445 178.239 175.800 -0.009 0.000 1.090 71 F CA 1.629 59.712 58.000 0.137 0.000 1.307 71 F CB -0.328 38.729 39.000 0.095 0.000 1.019 71 F HN 0.188 nan 8.300 nan 0.000 0.489 72 S N 0.104 115.983 115.700 0.299 0.000 2.382 72 S HA -0.226 4.245 4.470 0.002 0.000 0.228 72 S C 1.518 176.134 174.600 0.026 0.000 1.027 72 S CA 1.725 60.030 58.200 0.175 0.000 0.991 72 S CB -0.538 62.915 63.200 0.422 0.000 0.823 72 S HN 0.480 nan 8.310 nan 0.000 0.469 73 D N 0.699 121.123 120.400 0.040 0.000 2.144 73 D HA -0.004 4.637 4.640 0.002 0.000 0.200 73 D C 2.096 178.411 176.300 0.026 0.000 0.978 73 D CA 1.129 55.146 54.000 0.029 0.000 0.833 73 D CB -0.347 40.433 40.800 -0.034 0.000 0.961 73 D HN 0.437 nan 8.370 nan 0.000 0.470 74 G N -0.063 108.656 108.800 -0.135 0.000 2.448 74 G HA2 -0.140 3.822 3.960 0.002 0.000 0.218 74 G HA3 -0.140 3.822 3.960 0.002 0.000 0.218 74 G C 1.485 176.292 174.900 -0.156 0.000 1.135 74 G CA 0.107 45.153 45.100 -0.089 0.000 0.784 74 G HN 0.218 nan 8.290 nan 0.000 0.543 75 L N 0.402 121.447 121.223 -0.296 0.000 2.156 75 L HA 0.056 4.397 4.340 0.002 0.000 0.208 75 L C 3.097 179.842 176.870 -0.209 0.000 1.095 75 L CA 0.860 55.505 54.840 -0.326 0.000 0.770 75 L CB -0.182 41.603 42.059 -0.457 0.000 0.914 75 L HN 0.299 nan 8.230 nan 0.000 0.439 76 A N -1.488 121.220 122.820 -0.186 0.000 2.235 76 A HA -0.083 4.238 4.320 0.002 0.000 0.208 76 A C 0.608 177.944 177.584 -0.412 0.000 1.172 76 A CA 0.656 52.533 52.037 -0.266 0.000 0.786 76 A CB -0.629 18.198 19.000 -0.288 0.000 0.804 76 A HN 0.537 nan 8.150 nan 0.000 0.479 77 H N -1.489 117.504 119.070 -0.129 0.000 2.767 77 H HA 0.337 4.894 4.556 0.002 0.000 0.235 77 H C 0.865 176.130 175.328 -0.104 0.000 1.256 77 H CA -0.364 55.617 56.048 -0.111 0.000 0.957 77 H CB 0.174 29.857 29.762 -0.131 0.000 2.117 77 H HN 0.242 nan 8.280 nan 0.000 0.602 78 L N 0.148 121.349 121.223 -0.036 0.000 2.261 78 L HA -0.161 4.180 4.340 0.002 0.000 0.216 78 L C 1.204 178.053 176.870 -0.036 0.000 1.114 78 L CA 1.209 56.013 54.840 -0.059 0.000 0.777 78 L CB 0.032 42.029 42.059 -0.104 0.000 0.910 78 L HN 0.499 nan 8.230 nan 0.000 0.440 79 D N -0.521 119.868 120.400 -0.019 0.000 2.323 79 D HA -0.083 4.558 4.640 0.002 0.000 0.209 79 D C 0.736 177.032 176.300 -0.008 0.000 0.973 79 D CA 0.780 54.770 54.000 -0.015 0.000 0.874 79 D CB 0.065 40.857 40.800 -0.014 0.000 0.930 79 D HN 0.183 nan 8.370 nan 0.000 0.521 80 N N 0.464 119.167 118.700 0.005 0.000 2.672 80 N HA 0.129 4.870 4.740 0.002 0.000 0.295 80 N C 0.936 176.436 175.510 -0.016 0.000 1.924 80 N CA -0.086 52.958 53.050 -0.010 0.000 0.851 80 N CB 0.158 38.638 38.487 -0.011 0.000 1.281 80 N HN -0.045 nan 8.380 nan 0.000 0.494 81 L N 0.030 121.259 121.223 0.009 0.000 2.083 81 L HA -0.092 4.249 4.340 0.002 0.000 0.209 81 L C 1.993 178.932 176.870 0.116 0.000 1.083 81 L CA 1.008 55.908 54.840 0.099 0.000 0.752 81 L CB -0.059 42.055 42.059 0.091 0.000 0.899 81 L HN 0.188 nan 8.230 nan 0.000 0.433 82 K N 0.226 120.631 120.400 0.008 0.000 2.063 82 K HA -0.133 4.188 4.320 0.002 0.000 0.208 82 K C 2.013 178.642 176.600 0.048 0.000 1.048 82 K CA 1.479 57.761 56.287 -0.007 0.000 0.928 82 K CB -0.568 31.836 32.500 -0.161 0.000 0.713 82 K HN 0.352 nan 8.250 nan 0.000 0.442 83 G N -1.218 107.578 108.800 -0.007 0.000 2.430 83 G HA2 -0.148 3.813 3.960 0.002 0.000 0.216 83 G HA3 -0.148 3.813 3.960 0.002 0.000 0.216 83 G C 1.405 176.241 174.900 -0.107 0.000 1.146 83 G CA 0.934 46.016 45.100 -0.032 0.000 0.793 83 G HN 0.245 nan 8.290 nan 0.000 0.537 84 T N 0.587 115.032 114.554 -0.181 0.000 2.867 84 T HA 0.004 4.355 4.350 0.002 0.000 0.268 84 T C 1.434 175.859 174.700 -0.459 0.000 1.057 84 T CA 0.693 62.542 62.100 -0.419 0.000 1.136 84 T CB -0.210 68.331 68.868 -0.544 0.000 0.874 84 T HN 0.249 nan 8.240 nan 0.000 0.466 85 F N 0.317 120.205 119.950 -0.103 0.000 2.678 85 F HA 0.529 5.057 4.527 0.002 0.000 0.305 85 F C 1.987 177.773 175.800 -0.023 0.000 1.090 85 F CA -0.695 57.259 58.000 -0.077 0.000 1.272 85 F CB -0.316 38.621 39.000 -0.105 0.000 1.060 85 F HN 0.051 nan 8.300 nan 0.000 0.576 86 A N 0.349 123.241 122.820 0.120 0.000 1.892 86 A HA -0.252 4.069 4.320 0.002 0.000 0.218 86 A C 2.291 179.928 177.584 0.088 0.000 1.188 86 A CA 2.752 54.859 52.037 0.117 0.000 0.631 86 A CB -1.263 17.787 19.000 0.083 0.000 0.822 86 A HN 0.369 nan 8.150 nan 0.000 0.447 87 T N -0.823 113.764 114.554 0.054 0.000 2.777 87 T HA -0.073 4.278 4.350 0.002 0.000 0.266 87 T C 1.666 176.416 174.700 0.084 0.000 1.040 87 T CA 1.301 63.430 62.100 0.048 0.000 1.141 87 T CB -0.335 68.546 68.868 0.021 0.000 0.868 87 T HN 0.136 nan 8.240 nan 0.000 0.444 88 L N 1.381 122.674 121.223 0.116 0.000 2.131 88 L HA 0.050 4.391 4.340 0.002 0.000 0.210 88 L C 2.821 179.811 176.870 0.200 0.000 1.092 88 L CA 1.111 56.059 54.840 0.180 0.000 0.759 88 L CB -1.338 40.837 42.059 0.194 0.000 0.903 88 L HN 0.308 nan 8.230 nan 0.000 0.435 89 S N -0.648 115.145 115.700 0.156 0.000 2.343 89 S HA -0.199 4.272 4.470 0.002 0.000 0.219 89 S C 1.877 176.537 174.600 0.100 0.000 1.033 89 S CA 1.420 59.734 58.200 0.191 0.000 1.014 89 S CB -0.093 63.230 63.200 0.205 0.000 0.915 89 S HN 0.520 nan 8.310 nan 0.000 0.435 90 E N 0.396 120.618 120.200 0.037 0.000 2.114 90 E HA -0.212 4.139 4.350 0.002 0.000 0.199 90 E C 2.066 178.626 176.600 -0.068 0.000 1.008 90 E CA 1.487 57.859 56.400 -0.047 0.000 0.810 90 E CB -0.335 29.364 29.700 -0.002 0.000 0.739 90 E HN 0.417 nan 8.360 nan 0.000 0.456 91 L N 0.468 121.699 121.223 0.014 0.000 2.017 91 L HA -0.176 4.165 4.340 0.002 0.000 0.208 91 L C 1.976 178.805 176.870 -0.069 0.000 1.073 91 L CA 2.022 56.850 54.840 -0.020 0.000 0.745 91 L CB -0.433 41.647 42.059 0.035 0.000 0.894 91 L HN 0.073 nan 8.230 nan 0.000 0.432 92 H N -2.046 117.004 119.070 -0.033 0.000 2.456 92 H HA -0.141 4.416 4.556 0.002 0.000 0.296 92 H C 2.285 177.541 175.328 -0.119 0.000 1.079 92 H CA 1.542 57.611 56.048 0.035 0.000 1.322 92 H CB -0.435 29.521 29.762 0.324 0.000 1.388 92 H HN 0.567 nan 8.280 nan 0.000 0.538 93 C N 0.043 119.132 119.300 -0.351 0.000 2.668 93 C HA -0.044 4.417 4.460 0.002 0.000 0.283 93 C C 2.242 176.949 174.990 -0.471 0.000 1.317 93 C CA 0.660 59.188 59.018 -0.816 0.000 1.696 93 C CB -0.344 26.490 27.740 -1.509 0.000 2.138 93 C HN 0.506 nan 8.230 nan 0.000 0.520 94 D N 0.563 120.740 120.400 -0.372 0.000 2.149 94 D HA -0.056 4.585 4.640 0.002 0.000 0.201 94 D C 2.098 178.194 176.300 -0.341 0.000 0.972 94 D CA 1.299 55.153 54.000 -0.244 0.000 0.835 94 D CB -0.251 40.481 40.800 -0.114 0.000 0.966 94 D HN 0.430 nan 8.370 nan 0.000 0.476 95 K N -0.176 120.009 120.400 -0.359 0.000 2.141 95 K HA 0.228 4.549 4.320 0.002 0.000 0.202 95 K C 2.064 178.337 176.600 -0.546 0.000 1.045 95 K CA 0.301 56.370 56.287 -0.363 0.000 0.971 95 K CB -0.009 32.374 32.500 -0.196 0.000 0.795 95 K HN 0.048 nan 8.250 nan 0.000 0.459 96 L N 0.055 121.000 121.223 -0.464 0.000 2.477 96 L HA 0.119 4.460 4.340 0.002 0.000 0.220 96 L C -0.387 176.401 176.870 -0.136 0.000 1.106 96 L CA -0.002 54.664 54.840 -0.290 0.000 0.851 96 L CB -0.476 41.413 42.059 -0.283 0.000 0.994 96 L HN 0.386 nan 8.230 nan 0.000 0.462 97 H N -0.819 118.261 119.070 0.016 0.000 2.748 97 H HA -0.099 4.459 4.556 0.002 0.000 0.322 97 H C -0.325 175.100 175.328 0.160 0.000 1.208 97 H CA 0.073 56.164 56.048 0.071 0.000 1.151 97 H CB -2.143 27.662 29.762 0.072 0.000 1.505 97 H HN 0.101 nan 8.280 nan 0.000 0.429 98 V N 1.336 121.321 119.914 0.117 0.000 2.432 98 V HA 0.046 4.168 4.120 0.002 0.000 0.275 98 V C 1.034 177.117 176.094 -0.019 0.000 1.043 98 V CA -0.504 61.744 62.300 -0.086 0.000 0.925 98 V CB 1.884 33.568 31.823 -0.233 0.000 0.985 98 V HN 0.307 nan 8.190 nan 0.000 0.466 99 D N 7.200 127.560 120.400 -0.067 0.000 2.401 99 D HA 0.119 4.760 4.640 0.002 0.000 0.254 99 D C -1.557 174.433 176.300 -0.516 0.000 1.192 99 D CA -1.802 52.093 54.000 -0.175 0.000 0.885 99 D CB 1.839 42.592 40.800 -0.079 0.000 1.147 99 D HN 0.239 nan 8.370 nan 0.000 0.478 100 P HA -0.113 nan 4.420 nan 0.000 0.223 100 P C 0.918 177.775 177.300 -0.738 0.000 1.144 100 P CA 0.610 62.997 63.100 -1.189 0.000 0.783 100 P CB 0.321 31.473 31.700 -0.913 0.000 0.771 101 E N -0.274 119.672 120.200 -0.423 0.000 2.209 101 E HA -0.179 4.172 4.350 0.002 0.000 0.196 101 E C 1.445 177.897 176.600 -0.247 0.000 0.993 101 E CA 1.037 57.284 56.400 -0.255 0.000 0.819 101 E CB -0.954 28.643 29.700 -0.172 0.000 0.745 101 E HN 0.460 nan 8.360 nan 0.000 0.477 102 N N -0.165 118.340 118.700 -0.325 0.000 2.381 102 N HA -0.102 4.639 4.740 0.002 0.000 0.182 102 N C 1.329 176.813 175.510 -0.044 0.000 1.025 102 N CA 0.468 53.397 53.050 -0.202 0.000 0.888 102 N CB -0.112 38.265 38.487 -0.183 0.000 0.965 102 N HN 0.057 nan 8.380 nan 0.000 0.438 103 F N 1.042 120.922 119.950 -0.117 0.000 2.186 103 F HA 0.006 4.534 4.527 0.002 0.000 0.299 103 F C 2.172 177.919 175.800 -0.088 0.000 1.090 103 F CA 0.716 58.650 58.000 -0.111 0.000 1.307 103 F CB -0.637 38.272 39.000 -0.151 0.000 1.019 103 F HN -0.061 nan 8.300 nan 0.000 0.489 104 R N 0.129 120.669 120.500 0.067 0.000 2.092 104 R HA -0.096 4.245 4.340 0.002 0.000 0.231 104 R C 2.240 178.535 176.300 -0.010 0.000 1.119 104 R CA 0.948 57.059 56.100 0.019 0.000 0.970 104 R CB -0.514 29.773 30.300 -0.021 0.000 0.864 104 R HN 0.275 nan 8.270 nan 0.000 0.440 105 L N -0.043 121.132 121.223 -0.080 0.000 2.046 105 L HA -0.172 4.169 4.340 0.002 0.000 0.208 105 L C 2.211 179.072 176.870 -0.014 0.000 1.077 105 L CA 0.705 55.441 54.840 -0.173 0.000 0.747 105 L CB -0.501 41.276 42.059 -0.469 0.000 0.896 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.421 121.667 121.223 0.038 0.000 2.141 106 L HA -0.010 4.332 4.340 0.002 0.000 0.209 106 L C 2.279 179.187 176.870 0.063 0.000 1.094 106 L CA 1.933 56.819 54.840 0.076 0.000 0.763 106 L CB -1.061 41.057 42.059 0.098 0.000 0.908 106 L HN 0.106 nan 8.230 nan 0.000 0.437 107 G N -0.764 108.076 108.800 0.067 0.000 2.402 107 G HA2 -0.263 3.698 3.960 0.002 0.000 0.216 107 G HA3 -0.263 3.698 3.960 0.002 0.000 0.216 107 G C 1.417 176.364 174.900 0.079 0.000 1.162 107 G CA 0.668 45.816 45.100 0.079 0.000 0.777 107 G HN 0.433 nan 8.290 nan 0.000 0.539 108 N N 0.230 118.977 118.700 0.077 0.000 2.216 108 N HA -0.050 4.691 4.740 0.002 0.000 0.183 108 N C 2.310 177.873 175.510 0.088 0.000 1.017 108 N CA 0.669 53.773 53.050 0.090 0.000 0.861 108 N CB -0.325 38.216 38.487 0.090 0.000 0.986 108 N HN 0.162 nan 8.380 nan 0.000 0.428 109 V N 1.460 121.435 119.914 0.101 0.000 2.343 109 V HA -0.169 3.952 4.120 0.002 0.000 0.247 109 V C 2.359 178.463 176.094 0.016 0.000 1.051 109 V CA 0.988 63.342 62.300 0.090 0.000 1.036 109 V CB -0.508 31.392 31.823 0.128 0.000 0.654 109 V HN 0.202 nan 8.190 nan 0.000 0.451 110 L N 0.025 121.249 121.223 0.001 0.000 2.042 110 L HA -0.149 4.192 4.340 0.002 0.000 0.210 110 L C 2.340 179.157 176.870 -0.088 0.000 1.076 110 L CA 1.986 56.789 54.840 -0.062 0.000 0.749 110 L CB -0.514 41.498 42.059 -0.078 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.107 118.794 119.914 -0.022 0.000 2.407 111 V HA -0.338 3.783 4.120 0.002 0.000 0.248 111 V C 2.600 178.620 176.094 -0.124 0.000 1.055 111 V CA 1.860 64.147 62.300 -0.020 0.000 1.049 111 V CB -0.818 31.090 31.823 0.141 0.000 0.662 111 V HN 0.674 nan 8.190 nan 0.000 0.455 112 C N -0.816 118.454 119.300 -0.049 0.000 2.419 112 C HA -0.076 4.385 4.460 0.002 0.000 0.281 112 C C 2.723 177.661 174.990 -0.087 0.000 1.336 112 C CA 0.577 59.565 59.018 -0.050 0.000 1.770 112 C CB -0.856 26.892 27.740 0.013 0.000 1.929 112 C HN 0.444 nan 8.230 nan 0.000 0.509 113 V N 0.850 120.694 119.914 -0.116 0.000 2.307 113 V HA -0.186 3.936 4.120 0.002 0.000 0.245 113 V C 2.356 178.338 176.094 -0.187 0.000 1.045 113 V CA 1.737 63.957 62.300 -0.133 0.000 1.024 113 V CB -0.542 31.172 31.823 -0.180 0.000 0.651 113 V HN 0.540 nan 8.190 nan 0.000 0.449 114 L N 0.136 121.176 121.223 -0.306 0.000 2.042 114 L HA -0.191 4.150 4.340 0.002 0.000 0.210 114 L C 2.695 179.263 176.870 -0.503 0.000 1.076 114 L CA 1.693 56.323 54.840 -0.351 0.000 0.749 114 L CB -0.776 41.002 42.059 -0.467 0.000 0.893 114 L HN 0.372 nan 8.230 nan 0.000 0.432 115 A N -0.822 121.525 122.820 -0.788 0.000 1.930 115 A HA -0.275 4.046 4.320 0.002 0.000 0.217 115 A C 2.103 179.613 177.584 -0.124 0.000 1.175 115 A CA 1.724 53.412 52.037 -0.582 0.000 0.627 115 A CB -0.869 17.915 19.000 -0.359 0.000 0.815 115 A HN 0.546 nan 8.150 nan 0.000 0.443 116 H N -1.694 117.279 119.070 -0.161 0.000 2.387 116 H HA -0.154 4.403 4.556 0.002 0.000 0.299 116 H C 2.052 177.299 175.328 -0.134 0.000 1.090 116 H CA 2.041 58.030 56.048 -0.098 0.000 1.332 116 H CB -0.114 29.614 29.762 -0.056 0.000 1.386 116 H HN 0.656 nan 8.280 nan 0.000 0.516 117 H N -1.623 117.403 119.070 -0.073 0.000 2.448 117 H HA -0.049 4.508 4.556 0.002 0.000 0.292 117 H C 0.997 176.044 175.328 -0.469 0.000 1.035 117 H CA 1.080 56.936 56.048 -0.321 0.000 1.349 117 H CB 0.321 29.703 29.762 -0.634 0.000 1.425 117 H HN 0.402 nan 8.280 nan 0.000 0.539 118 F N 0.123 120.109 119.950 0.060 0.000 2.746 118 F HA 0.180 4.708 4.527 0.002 0.000 0.297 118 F C 1.960 177.801 175.800 0.068 0.000 1.113 118 F CA 0.506 58.545 58.000 0.065 0.000 1.367 118 F CB 0.019 39.083 39.000 0.108 0.000 1.111 118 F HN 0.189 nan 8.300 nan 0.000 0.590 119 G N 1.191 110.085 108.800 0.157 0.000 2.685 119 G HA2 -0.426 3.535 3.960 0.002 0.000 0.329 119 G HA3 -0.426 3.535 3.960 0.002 0.000 0.329 119 G C 1.599 176.607 174.900 0.180 0.000 1.271 119 G CA 0.765 45.930 45.100 0.109 0.000 1.003 119 G HN 0.174 nan 8.290 nan 0.000 0.549 120 K N 0.915 121.392 120.400 0.128 0.000 2.127 120 K HA -0.164 4.157 4.320 0.002 0.000 0.208 120 K C 2.379 179.061 176.600 0.137 0.000 1.047 120 K CA 1.887 58.243 56.287 0.114 0.000 0.927 120 K CB -0.287 32.260 32.500 0.079 0.000 0.716 120 K HN 0.733 nan 8.250 nan 0.000 0.450 121 E N -0.422 119.883 120.200 0.176 0.000 2.511 121 E HA -0.106 4.245 4.350 0.002 0.000 0.196 121 E C -0.206 176.502 176.600 0.180 0.000 1.066 121 E CA -0.079 56.409 56.400 0.146 0.000 0.871 121 E CB 0.055 29.844 29.700 0.149 0.000 0.863 121 E HN 0.067 nan 8.360 nan 0.000 0.520 122 F N 2.337 122.340 119.950 0.088 0.000 2.508 122 F HA 0.163 4.691 4.527 0.001 0.000 0.329 122 F C 0.146 175.984 175.800 0.064 0.000 1.198 122 F CA -0.530 57.516 58.000 0.078 0.000 1.268 122 F CB -0.123 38.951 39.000 0.124 0.000 1.584 122 F HN -0.168 nan 8.300 nan 0.000 0.570 123 T N 1.058 115.554 114.554 -0.096 0.000 2.813 123 T HA 0.238 4.589 4.350 0.002 0.000 0.297 123 T C -1.610 172.988 174.700 -0.171 0.000 1.036 123 T CA -1.484 60.569 62.100 -0.080 0.000 1.044 123 T CB 1.171 70.010 68.868 -0.047 0.000 0.993 123 T HN 0.145 nan 8.240 nan 0.000 0.535 124 P HA -0.045 nan 4.420 nan 0.000 0.216 124 P C -1.473 175.765 177.300 -0.103 0.000 1.157 124 P CA 1.370 64.424 63.100 -0.077 0.000 0.880 124 P CB -1.229 30.455 31.700 -0.025 0.000 0.791 125 P HA -0.109 nan 4.420 nan 0.000 0.216 125 P C 1.600 178.834 177.300 -0.110 0.000 1.150 125 P CA 1.077 64.130 63.100 -0.079 0.000 0.837 125 P CB -0.480 31.185 31.700 -0.058 0.000 0.786 126 V N -0.026 119.782 119.914 -0.177 0.000 2.358 126 V HA -0.270 3.851 4.120 0.002 0.000 0.246 126 V C 2.740 178.688 176.094 -0.243 0.000 1.047 126 V CA 1.903 64.085 62.300 -0.197 0.000 1.035 126 V CB -1.311 30.334 31.823 -0.296 0.000 0.658 126 V HN 0.181 nan 8.190 nan 0.000 0.452 127 Q N 0.234 119.729 119.800 -0.510 0.000 2.077 127 Q HA -0.269 4.072 4.340 0.002 0.000 0.206 127 Q C 2.261 178.261 176.000 0.000 0.000 0.989 127 Q CA 2.368 57.987 55.803 -0.306 0.000 0.853 127 Q CB -0.338 28.276 28.738 -0.206 0.000 0.907 127 Q HN 0.616 nan 8.270 nan 0.000 0.418 128 A N 0.641 123.445 122.820 -0.027 0.000 1.940 128 A HA -0.143 4.178 4.320 0.002 0.000 0.219 128 A C 2.267 179.862 177.584 0.019 0.000 1.176 128 A CA 1.799 53.843 52.037 0.012 0.000 0.631 128 A CB -0.962 18.034 19.000 -0.007 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.446 129 A N -1.641 121.173 122.820 -0.010 0.000 1.898 129 A HA -0.068 4.253 4.320 0.002 0.000 0.216 129 A C 2.083 179.636 177.584 -0.052 0.000 1.181 129 A CA 1.502 53.502 52.037 -0.061 0.000 0.620 129 A CB -0.774 18.155 19.000 -0.119 0.000 0.819 129 A HN 0.566 nan 8.150 nan 0.000 0.442 130 Y N 0.303 120.628 120.300 0.042 0.000 2.293 130 Y HA -0.201 4.350 4.550 0.002 0.000 0.291 130 Y C 2.838 178.811 175.900 0.122 0.000 1.137 130 Y CA 1.700 59.876 58.100 0.127 0.000 1.202 130 Y CB -0.038 38.560 38.460 0.230 0.000 0.990 130 Y HN 0.324 nan 8.280 nan 0.000 0.537 131 Q N 0.501 120.438 119.800 0.228 0.000 2.084 131 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 131 Q C 2.059 178.117 176.000 0.096 0.000 0.978 131 Q CA 1.530 57.427 55.803 0.156 0.000 0.844 131 Q CB -0.358 28.451 28.738 0.117 0.000 0.898 131 Q HN 0.493 nan 8.270 nan 0.000 0.426 132 K N -0.006 120.426 120.400 0.053 0.000 2.063 132 K HA -0.108 4.213 4.320 0.002 0.000 0.208 132 K C 2.244 178.842 176.600 -0.003 0.000 1.048 132 K CA 1.298 57.594 56.287 0.014 0.000 0.928 132 K CB -0.171 32.319 32.500 -0.017 0.000 0.713 132 K HN -0.028 nan 8.250 nan 0.000 0.442 133 V N 0.782 120.692 119.914 -0.008 0.000 2.261 133 V HA -0.229 3.892 4.120 0.002 0.000 0.246 133 V C 2.196 178.303 176.094 0.021 0.000 1.047 133 V CA 1.562 63.837 62.300 -0.041 0.000 1.015 133 V CB -0.304 31.485 31.823 -0.056 0.000 0.642 133 V HN 0.116 nan 8.190 nan 0.000 0.446 134 V N 0.073 120.083 119.914 0.160 0.000 2.490 134 V HA -0.249 3.872 4.120 0.002 0.000 0.250 134 V C 2.571 178.700 176.094 0.059 0.000 1.061 134 V CA 1.962 64.372 62.300 0.184 0.000 1.064 134 V CB -0.762 31.206 31.823 0.242 0.000 0.670 134 V HN 0.573 nan 8.190 nan 0.000 0.461 135 A N -0.053 122.788 122.820 0.035 0.000 1.968 135 A HA 0.034 4.355 4.320 0.002 0.000 0.217 135 A C 2.354 179.914 177.584 -0.040 0.000 1.169 135 A CA 1.476 53.515 52.037 0.003 0.000 0.638 135 A CB -0.850 18.157 19.000 0.012 0.000 0.812 135 A HN 0.519 nan 8.150 nan 0.000 0.446 136 G N -0.814 107.951 108.800 -0.060 0.000 2.448 136 G HA2 0.011 3.972 3.960 0.002 0.000 0.218 136 G HA3 0.011 3.972 3.960 0.002 0.000 0.218 136 G C 1.401 176.201 174.900 -0.168 0.000 1.135 136 G CA 1.140 46.183 45.100 -0.094 0.000 0.784 136 G HN 0.283 nan 8.290 nan 0.000 0.543 137 V N 1.197 120.977 119.914 -0.223 0.000 2.346 137 V HA 0.001 4.122 4.120 0.002 0.000 0.244 137 V C 3.265 179.102 176.094 -0.429 0.000 1.037 137 V CA 1.727 63.757 62.300 -0.450 0.000 1.029 137 V CB -0.533 31.018 31.823 -0.454 0.000 0.663 137 V HN 0.427 nan 8.190 nan 0.000 0.454 138 A N 0.494 123.182 122.820 -0.220 0.000 1.892 138 A HA -0.321 4.000 4.320 0.002 0.000 0.218 138 A C 2.002 179.550 177.584 -0.060 0.000 1.188 138 A CA 2.572 54.543 52.037 -0.110 0.000 0.631 138 A CB -0.977 18.037 19.000 0.022 0.000 0.822 138 A HN 0.703 nan 8.150 nan 0.000 0.447 139 N N -0.182 118.475 118.700 -0.071 0.000 2.166 139 N HA -0.068 4.673 4.740 0.002 0.000 0.186 139 N C 1.947 177.435 175.510 -0.038 0.000 1.019 139 N CA 0.990 54.017 53.050 -0.039 0.000 0.856 139 N CB -0.239 38.220 38.487 -0.047 0.000 0.993 139 N HN 0.525 nan 8.380 nan 0.000 0.426 140 A N 1.206 123.953 122.820 -0.121 0.000 1.898 140 A HA -0.043 4.279 4.320 0.002 0.000 0.216 140 A C 2.079 179.632 177.584 -0.052 0.000 1.181 140 A CA 0.846 52.830 52.037 -0.089 0.000 0.620 140 A CB -0.637 18.285 19.000 -0.130 0.000 0.819 140 A HN 0.201 nan 8.150 nan 0.000 0.442 141 L N -1.018 120.060 121.223 -0.242 0.000 2.265 141 L HA -0.159 4.182 4.340 0.002 0.000 0.215 141 L C 2.640 179.607 176.870 0.163 0.000 1.117 141 L CA 0.894 55.604 54.840 -0.216 0.000 0.782 141 L CB -0.243 41.311 42.059 -0.841 0.000 0.914 141 L HN 0.487 nan 8.230 nan 0.000 0.441 142 A N -2.238 120.682 122.820 0.166 0.000 2.220 142 A HA -0.113 4.208 4.320 0.002 0.000 0.211 142 A C 2.051 179.764 177.584 0.215 0.000 1.176 142 A CA 0.030 52.123 52.037 0.093 0.000 0.834 142 A CB -0.605 18.357 19.000 -0.065 0.000 0.868 142 A HN 0.444 nan 8.150 nan 0.000 0.488 143 H N 0.392 119.532 119.070 0.118 0.000 2.422 143 H HA -0.041 4.516 4.556 0.002 0.000 0.298 143 H C 0.599 176.017 175.328 0.149 0.000 1.098 143 H CA 1.348 57.458 56.048 0.105 0.000 1.315 143 H CB 0.261 30.065 29.762 0.071 0.000 1.382 143 H HN 0.185 nan 8.280 nan 0.000 0.523 144 K N 0.629 121.075 120.400 0.077 0.000 2.410 144 K HA 0.018 4.339 4.320 0.002 0.000 0.200 144 K C -0.610 176.020 176.600 0.050 0.000 1.023 144 K CA -0.258 56.021 56.287 -0.014 0.000 1.149 144 K CB -0.169 32.340 32.500 0.016 0.000 0.859 144 K HN 0.206 nan 8.250 nan 0.000 0.514 145 Y N 2.213 122.480 120.300 -0.054 0.000 2.526 145 Y HA -0.029 4.523 4.550 0.002 0.000 0.330 145 Y C 1.154 177.001 175.900 -0.088 0.000 1.156 145 Y CA 0.034 58.066 58.100 -0.113 0.000 1.419 145 Y CB 0.201 38.629 38.460 -0.053 0.000 1.250 145 Y HN 0.280 nan 8.280 nan 0.000 0.540 146 H N 0.000 119.102 119.070 0.053 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.067 56.048 0.032 0.000 1.023 146 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496