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 2pgh_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSAEEKEA VLGLWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLSN DATA SEQUENCE ADAVMGNPKV KAHGKKVLQS FSDGLKHLDN LKGTFAKLSE LHCDQLHVDP DATA SEQUENCE ENFRLLGNVI VVVLARRLGH DFNPDVQAAF 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 0.000 176.133 176.094 0.065 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 H N 1.060 120.121 119.070 -0.016 0.000 2.791 2 H HA 0.652 5.213 4.556 0.009 0.000 0.272 2 H C -1.314 174.003 175.328 -0.018 0.000 1.188 2 H CA -0.427 55.610 56.048 -0.018 0.000 1.436 2 H CB 0.998 30.751 29.762 -0.015 0.000 1.467 2 H HN 0.650 nan 8.280 nan 0.000 0.500 3 L N 2.592 123.519 121.223 -0.493 0.000 2.454 3 L HA 0.182 4.527 4.340 0.008 0.000 0.256 3 L C 1.388 177.898 176.870 -0.601 0.000 1.136 3 L CA -0.377 54.214 54.840 -0.415 0.000 0.804 3 L CB 1.361 43.290 42.059 -0.216 0.000 1.181 3 L HN 0.607 nan 8.230 nan 0.000 0.469 4 S N 0.398 115.892 115.700 -0.343 0.000 2.397 4 S HA 0.360 4.835 4.470 0.008 0.000 0.261 4 S C 0.685 175.225 174.600 -0.100 0.000 1.187 4 S CA 0.084 58.163 58.200 -0.201 0.000 1.023 4 S CB 0.651 63.790 63.200 -0.102 0.000 1.103 4 S HN 0.641 nan 8.310 nan 0.000 0.474 5 A N -0.181 122.614 122.820 -0.043 0.000 2.343 5 A HA 0.257 4.581 4.320 0.008 0.000 0.223 5 A C 1.812 179.374 177.584 -0.038 0.000 1.214 5 A CA 0.071 52.091 52.037 -0.028 0.000 0.900 5 A CB -0.250 18.747 19.000 -0.005 0.000 0.942 5 A HN 0.735 nan 8.150 nan 0.000 0.507 6 E N 0.395 120.567 120.200 -0.046 0.000 2.244 6 E HA -0.024 4.330 4.350 0.008 0.000 0.196 6 E C 1.124 177.687 176.600 -0.061 0.000 0.939 6 E CA 0.616 56.990 56.400 -0.044 0.000 0.884 6 E CB -0.533 29.146 29.700 -0.035 0.000 0.850 6 E HN 0.682 nan 8.360 nan 0.000 0.481 7 E N 1.677 121.829 120.200 -0.081 0.000 2.204 7 E HA -0.081 4.273 4.350 0.008 0.000 0.194 7 E C 1.928 178.458 176.600 -0.116 0.000 0.989 7 E CA 0.681 57.020 56.400 -0.103 0.000 0.824 7 E CB -0.048 29.579 29.700 -0.121 0.000 0.756 7 E HN 0.169 nan 8.360 nan 0.000 0.477 8 K N 0.805 121.144 120.400 -0.103 0.000 2.147 8 K HA -0.170 4.155 4.320 0.008 0.000 0.205 8 K C 1.880 178.431 176.600 -0.082 0.000 1.049 8 K CA 1.178 57.407 56.287 -0.097 0.000 0.936 8 K CB 0.058 32.512 32.500 -0.076 0.000 0.722 8 K HN 0.143 nan 8.250 nan 0.000 0.446 9 E N -0.165 119.997 120.200 -0.064 0.000 2.190 9 E HA -0.040 4.315 4.350 0.008 0.000 0.191 9 E C 1.954 178.529 176.600 -0.042 0.000 0.978 9 E CA 0.494 56.868 56.400 -0.043 0.000 0.839 9 E CB 0.096 29.778 29.700 -0.030 0.000 0.787 9 E HN 0.271 nan 8.360 nan 0.000 0.473 10 A N 1.081 123.863 122.820 -0.063 0.000 1.865 10 A HA -0.187 4.137 4.320 0.008 0.000 0.217 10 A C 2.451 179.987 177.584 -0.079 0.000 1.191 10 A CA 1.548 53.549 52.037 -0.060 0.000 0.623 10 A CB -0.773 18.178 19.000 -0.081 0.000 0.826 10 A HN 0.108 nan 8.150 nan 0.000 0.444 11 V N -0.120 119.687 119.914 -0.180 0.000 2.229 11 V HA -0.224 3.900 4.120 0.008 0.000 0.243 11 V C 2.506 178.580 176.094 -0.034 0.000 1.042 11 V CA 1.778 63.896 62.300 -0.304 0.000 1.000 11 V CB -1.034 30.501 31.823 -0.480 0.000 0.637 11 V HN 0.555 nan 8.190 nan 0.000 0.446 12 L N 0.591 121.798 121.223 -0.027 0.000 2.137 12 L HA -0.212 4.133 4.340 0.008 0.000 0.213 12 L C 2.513 179.447 176.870 0.106 0.000 1.085 12 L CA 1.807 56.672 54.840 0.042 0.000 0.760 12 L CB -0.995 41.056 42.059 -0.014 0.000 0.893 12 L HN 0.544 nan 8.230 nan 0.000 0.434 13 G N 0.515 109.358 108.800 0.072 0.000 2.414 13 G HA2 -0.213 3.752 3.960 0.008 0.000 0.215 13 G HA3 -0.213 3.752 3.960 0.008 0.000 0.215 13 G C 1.276 176.251 174.900 0.126 0.000 1.188 13 G CA 0.824 45.973 45.100 0.081 0.000 0.783 13 G HN 0.390 nan 8.290 nan 0.000 0.537 14 L N -2.158 119.158 121.223 0.155 0.000 2.599 14 L HA 0.364 4.709 4.340 0.008 0.000 0.230 14 L C 1.898 178.904 176.870 0.226 0.000 1.141 14 L CA -0.247 54.702 54.840 0.182 0.000 0.877 14 L CB -0.916 41.272 42.059 0.214 0.000 1.009 14 L HN 0.362 nan 8.230 nan 0.000 0.447 15 W N 1.734 123.130 121.300 0.160 0.000 2.678 15 W HA 0.179 4.843 4.660 0.006 0.000 0.256 15 W C 1.685 178.272 176.519 0.114 0.000 1.280 15 W CA 0.967 58.426 57.345 0.192 0.000 1.345 15 W CB 0.135 29.710 29.460 0.192 0.000 1.118 15 W HN 0.414 nan 8.180 nan 0.000 0.629 16 G N 0.384 109.337 108.800 0.255 0.000 2.920 16 G HA2 -0.124 3.841 3.960 0.008 0.000 0.208 16 G HA3 -0.124 3.841 3.960 0.008 0.000 0.208 16 G C 1.277 176.224 174.900 0.079 0.000 1.159 16 G CA 0.193 45.393 45.100 0.167 0.000 0.784 16 G HN 0.189 nan 8.290 nan 0.000 0.535 17 K N -0.101 120.325 120.400 0.043 0.000 2.447 17 K HA 0.224 4.549 4.320 0.008 0.000 0.205 17 K C -0.163 176.408 176.600 -0.048 0.000 1.059 17 K CA -0.140 56.150 56.287 0.005 0.000 1.065 17 K CB 1.759 34.269 32.500 0.018 0.000 0.885 17 K HN 0.198 nan 8.250 nan 0.000 0.545 18 V N -0.137 119.712 119.914 -0.107 0.000 2.370 18 V HA 0.369 4.494 4.120 0.008 0.000 0.283 18 V C -0.380 175.600 176.094 -0.189 0.000 1.023 18 V CA -1.093 61.089 62.300 -0.197 0.000 0.857 18 V CB 1.298 32.911 31.823 -0.349 0.000 0.985 18 V HN 0.063 nan 8.190 nan 0.000 0.443 19 N N 4.631 123.249 118.700 -0.138 0.000 2.605 19 N HA 0.021 4.766 4.740 0.008 0.000 0.282 19 N C 1.298 176.735 175.510 -0.121 0.000 1.206 19 N CA 0.545 53.537 53.050 -0.096 0.000 1.074 19 N CB 0.722 39.166 38.487 -0.070 0.000 1.434 19 N HN 0.961 nan 8.380 nan 0.000 0.506 20 V N 0.435 120.272 119.914 -0.129 0.000 2.511 20 V HA -0.298 3.827 4.120 0.008 0.000 0.257 20 V C 1.399 177.458 176.094 -0.059 0.000 1.088 20 V CA 2.108 64.341 62.300 -0.113 0.000 1.098 20 V CB -0.493 31.360 31.823 0.051 0.000 0.674 20 V HN 0.344 nan 8.190 nan 0.000 0.470 21 D N 0.447 120.825 120.400 -0.037 0.000 2.084 21 D HA -0.112 4.532 4.640 0.008 0.000 0.194 21 D C 2.317 178.585 176.300 -0.053 0.000 0.990 21 D CA 2.015 55.998 54.000 -0.028 0.000 0.826 21 D CB -0.197 40.593 40.800 -0.017 0.000 0.971 21 D HN 0.705 nan 8.370 nan 0.000 0.453 22 E N -0.160 119.998 120.200 -0.069 0.000 2.047 22 E HA -0.107 4.248 4.350 0.008 0.000 0.191 22 E C 2.316 178.853 176.600 -0.104 0.000 0.987 22 E CA 0.589 56.941 56.400 -0.078 0.000 0.799 22 E CB 0.040 29.693 29.700 -0.079 0.000 0.752 22 E HN 0.079 nan 8.360 nan 0.000 0.449 23 V N 1.302 121.133 119.914 -0.139 0.000 2.250 23 V HA -0.282 3.843 4.120 0.008 0.000 0.250 23 V C 2.452 178.450 176.094 -0.160 0.000 1.060 23 V CA 2.161 64.350 62.300 -0.184 0.000 1.030 23 V CB -1.252 30.410 31.823 -0.268 0.000 0.643 23 V HN 0.452 nan 8.190 nan 0.000 0.445 24 G N -0.311 108.411 108.800 -0.131 0.000 2.475 24 G HA2 -0.176 3.788 3.960 0.008 0.000 0.220 24 G HA3 -0.176 3.788 3.960 0.008 0.000 0.220 24 G C 1.485 176.336 174.900 -0.083 0.000 1.125 24 G CA 1.039 46.077 45.100 -0.103 0.000 0.755 24 G HN 0.648 nan 8.290 nan 0.000 0.565 25 G N -0.436 108.320 108.800 -0.075 0.000 2.603 25 G HA2 0.070 4.035 3.960 0.008 0.000 0.214 25 G HA3 0.070 4.035 3.960 0.008 0.000 0.214 25 G C 1.420 176.279 174.900 -0.069 0.000 1.140 25 G CA 0.811 45.875 45.100 -0.060 0.000 0.800 25 G HN 0.512 nan 8.290 nan 0.000 0.533 26 E N 0.133 120.280 120.200 -0.087 0.000 2.140 26 E HA 0.161 4.516 4.350 0.008 0.000 0.191 26 E C 2.708 179.253 176.600 -0.091 0.000 0.973 26 E CA 0.570 56.916 56.400 -0.090 0.000 0.829 26 E CB 0.028 29.665 29.700 -0.105 0.000 0.781 26 E HN 0.279 nan 8.360 nan 0.000 0.466 27 A N 1.378 124.132 122.820 -0.109 0.000 1.845 27 A HA -0.184 4.141 4.320 0.008 0.000 0.215 27 A C 2.139 179.690 177.584 -0.055 0.000 1.195 27 A CA 1.251 53.226 52.037 -0.103 0.000 0.616 27 A CB -0.860 18.048 19.000 -0.153 0.000 0.832 27 A HN 0.340 nan 8.150 nan 0.000 0.443 28 L N -0.013 121.182 121.223 -0.046 0.000 2.042 28 L HA -0.089 4.256 4.340 0.008 0.000 0.210 28 L C 2.433 179.279 176.870 -0.040 0.000 1.076 28 L CA 2.285 57.114 54.840 -0.017 0.000 0.749 28 L CB -0.743 41.312 42.059 -0.007 0.000 0.893 28 L HN 0.361 nan 8.230 nan 0.000 0.432 29 G N -1.477 107.292 108.800 -0.051 0.000 2.394 29 G HA2 -0.285 3.679 3.960 0.008 0.000 0.215 29 G HA3 -0.285 3.679 3.960 0.008 0.000 0.215 29 G C 1.729 176.599 174.900 -0.050 0.000 1.165 29 G CA 0.664 45.732 45.100 -0.053 0.000 0.784 29 G HN 0.280 nan 8.290 nan 0.000 0.535 30 R N -0.307 120.162 120.500 -0.052 0.000 2.096 30 R HA 0.040 4.385 4.340 0.008 0.000 0.235 30 R C 2.351 178.621 176.300 -0.049 0.000 1.127 30 R CA 0.935 57.000 56.100 -0.058 0.000 0.968 30 R CB -0.701 29.564 30.300 -0.059 0.000 0.861 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 L N -0.029 121.195 121.223 0.003 0.000 1.932 31 L HA -0.144 4.201 4.340 0.008 0.000 0.217 31 L C 1.696 178.566 176.870 -0.001 0.000 1.077 31 L CA 1.792 56.682 54.840 0.084 0.000 0.765 31 L CB -0.914 41.216 42.059 0.119 0.000 0.888 31 L HN 0.176 nan 8.230 nan 0.000 0.433 32 L N -0.561 120.663 121.223 0.001 0.000 2.103 32 L HA -0.263 4.082 4.340 0.008 0.000 0.215 32 L C 2.456 179.276 176.870 -0.082 0.000 1.080 32 L CA 2.117 56.943 54.840 -0.024 0.000 0.764 32 L CB -1.311 40.748 42.059 -0.001 0.000 0.890 32 L HN 0.468 nan 8.230 nan 0.000 0.435 33 V N -5.222 114.636 119.914 -0.094 0.000 2.488 33 V HA -0.084 4.041 4.120 0.008 0.000 0.246 33 V C 2.157 178.139 176.094 -0.186 0.000 1.046 33 V CA 1.101 63.334 62.300 -0.111 0.000 1.053 33 V CB -0.796 30.975 31.823 -0.087 0.000 0.679 33 V HN 0.190 nan 8.190 nan 0.000 0.458 34 V N -0.988 118.761 119.914 -0.275 0.000 2.302 34 V HA -0.050 4.075 4.120 0.008 0.000 0.243 34 V C 1.223 176.867 176.094 -0.750 0.000 1.036 34 V CA 1.285 63.286 62.300 -0.498 0.000 1.020 34 V CB -0.659 30.799 31.823 -0.608 0.000 0.657 34 V HN 0.581 nan 8.190 nan 0.000 0.453 35 Y N 0.391 120.472 120.300 -0.365 0.000 2.907 35 Y HA 0.331 4.885 4.550 0.006 0.000 0.332 35 Y C -1.544 173.851 175.900 -0.841 0.000 1.211 35 Y CA -3.051 54.517 58.100 -0.887 0.000 1.387 35 Y CB -0.290 37.536 38.460 -1.058 0.000 1.396 35 Y HN 0.251 nan 8.280 nan 0.000 0.519 36 P HA -0.257 nan 4.420 nan 0.000 0.217 36 P C 1.367 178.609 177.300 -0.096 0.000 1.158 36 P CA 2.174 65.183 63.100 -0.152 0.000 0.887 36 P CB -0.121 31.580 31.700 0.001 0.000 0.792 37 W N 0.293 121.627 121.300 0.056 0.000 2.436 37 W HA -0.148 4.516 4.660 0.006 0.000 0.261 37 W C 1.196 177.690 176.519 -0.042 0.000 1.222 37 W CA 1.677 59.022 57.345 -0.001 0.000 1.191 37 W CB -2.528 26.934 29.460 0.003 0.000 1.132 37 W HN -0.009 nan 8.180 nan 0.000 0.596 38 T N -2.281 112.130 114.554 -0.238 0.000 3.100 38 T HA 0.012 4.367 4.350 0.008 0.000 0.253 38 T C 1.463 176.210 174.700 0.079 0.000 1.118 38 T CA 0.834 62.925 62.100 -0.014 0.000 1.058 38 T CB -0.350 68.537 68.868 0.032 0.000 0.953 38 T HN 0.426 nan 8.240 nan 0.000 0.515 39 Q N 0.749 120.570 119.800 0.035 0.000 2.291 39 Q HA 0.044 4.389 4.340 0.008 0.000 0.205 39 Q C 2.378 178.386 176.000 0.013 0.000 0.970 39 Q CA 0.652 56.515 55.803 0.101 0.000 0.876 39 Q CB -0.225 28.544 28.738 0.052 0.000 0.935 39 Q HN 0.487 nan 8.270 nan 0.000 0.455 40 R N -0.014 120.404 120.500 -0.137 0.000 2.293 40 R HA -0.117 4.228 4.340 0.008 0.000 0.219 40 R C 0.639 176.732 176.300 -0.344 0.000 1.091 40 R CA 0.881 56.824 56.100 -0.261 0.000 1.004 40 R CB 0.124 30.196 30.300 -0.379 0.000 0.865 40 R HN 0.205 nan 8.270 nan 0.000 0.469 41 F N -1.377 118.445 119.950 -0.214 0.000 2.746 41 F HA 0.180 4.711 4.527 0.007 0.000 0.297 41 F C 0.349 175.743 175.800 -0.677 0.000 1.113 41 F CA 0.072 57.801 58.000 -0.451 0.000 1.367 41 F CB 0.461 39.078 39.000 -0.637 0.000 1.111 41 F HN -0.111 nan 8.300 nan 0.000 0.590 42 F N 0.287 120.157 119.950 -0.134 0.000 2.908 42 F HA 0.201 4.732 4.527 0.007 0.000 0.328 42 F C 1.727 177.369 175.800 -0.263 0.000 1.211 42 F CA -0.882 56.836 58.000 -0.470 0.000 1.291 42 F CB -0.609 38.048 39.000 -0.572 0.000 0.962 42 F HN 0.047 nan 8.300 nan 0.000 0.505 43 E N -0.658 119.535 120.200 -0.011 0.000 2.347 43 E HA -0.116 4.239 4.350 0.008 0.000 0.196 43 E C 1.051 177.710 176.600 0.098 0.000 1.008 43 E CA 1.241 57.669 56.400 0.045 0.000 0.852 43 E CB -0.169 29.541 29.700 0.016 0.000 0.783 43 E HN 0.353 nan 8.360 nan 0.000 0.505 44 S N -0.259 115.509 115.700 0.114 0.000 2.710 44 S HA 0.121 4.596 4.470 0.008 0.000 0.224 44 S C 0.626 175.486 174.600 0.433 0.000 0.948 44 S CA -0.483 57.840 58.200 0.205 0.000 0.949 44 S CB -0.274 63.033 63.200 0.178 0.000 0.778 44 S HN 0.114 nan 8.310 nan 0.000 0.498 45 F N 2.265 122.261 119.950 0.076 0.000 2.727 45 F HA 0.457 4.989 4.527 0.008 0.000 0.302 45 F C 1.756 177.572 175.800 0.026 0.000 1.097 45 F CA -0.513 57.515 58.000 0.047 0.000 1.330 45 F CB -0.140 38.886 39.000 0.043 0.000 1.084 45 F HN 0.468 nan 8.300 nan 0.000 0.578 46 G N 0.264 109.186 108.800 0.205 0.000 2.601 46 G HA2 -0.207 3.757 3.960 0.008 0.000 0.224 46 G HA3 -0.207 3.757 3.960 0.008 0.000 0.224 46 G C -1.020 173.936 174.900 0.093 0.000 1.171 46 G CA -0.285 44.880 45.100 0.109 0.000 1.009 46 G HN 0.175 nan 8.290 nan 0.000 0.589 47 D N 0.600 121.038 120.400 0.064 0.000 2.175 47 D HA 0.698 5.343 4.640 0.008 0.000 0.248 47 D C 0.816 177.146 176.300 0.050 0.000 1.047 47 D CA -0.380 53.649 54.000 0.049 0.000 0.883 47 D CB 1.104 41.922 40.800 0.029 0.000 1.180 47 D HN 0.522 nan 8.370 nan 0.000 0.438 48 L N 2.233 123.483 121.223 0.044 0.000 3.510 48 L HA 0.121 4.466 4.340 0.008 0.000 0.324 48 L C 1.535 178.416 176.870 0.018 0.000 1.307 48 L CA -0.169 54.692 54.840 0.036 0.000 1.011 48 L CB 0.406 42.498 42.059 0.055 0.000 1.422 48 L HN 0.326 nan 8.230 nan 0.000 0.617 49 S N -0.543 115.166 115.700 0.015 0.000 2.453 49 S HA 0.004 4.479 4.470 0.008 0.000 0.231 49 S C 0.805 175.406 174.600 0.001 0.000 1.005 49 S CA 0.251 58.456 58.200 0.008 0.000 0.949 49 S CB -0.462 62.744 63.200 0.010 0.000 0.774 49 S HN 0.604 nan 8.310 nan 0.000 0.510 50 N N 0.314 119.013 118.700 -0.002 0.000 2.238 50 N HA 0.558 5.302 4.740 0.008 0.000 0.302 50 N C 0.772 176.274 175.510 -0.014 0.000 1.072 50 N CA -0.126 52.919 53.050 -0.008 0.000 0.792 50 N CB 1.870 40.353 38.487 -0.008 0.000 1.425 50 N HN 0.017 nan 8.380 nan 0.000 0.478 51 A N 1.972 124.779 122.820 -0.021 0.000 1.903 51 A HA -0.268 4.057 4.320 0.008 0.000 0.219 51 A C 1.454 179.022 177.584 -0.026 0.000 1.191 51 A CA 1.944 53.964 52.037 -0.029 0.000 0.638 51 A CB -0.629 18.350 19.000 -0.034 0.000 0.823 51 A HN 0.807 nan 8.150 nan 0.000 0.451 52 D N -0.130 120.256 120.400 -0.023 0.000 2.092 52 D HA -0.129 4.516 4.640 0.008 0.000 0.193 52 D C 2.330 178.618 176.300 -0.020 0.000 0.994 52 D CA 1.746 55.733 54.000 -0.022 0.000 0.828 52 D CB -0.636 40.153 40.800 -0.019 0.000 0.963 52 D HN 0.443 nan 8.370 nan 0.000 0.450 53 A N 0.883 123.694 122.820 -0.015 0.000 1.892 53 A HA -0.202 4.123 4.320 0.008 0.000 0.218 53 A C 2.625 180.201 177.584 -0.012 0.000 1.188 53 A CA 2.086 54.117 52.037 -0.011 0.000 0.631 53 A CB -0.930 18.068 19.000 -0.004 0.000 0.822 53 A HN 0.172 nan 8.150 nan 0.000 0.447 54 V N -0.012 119.895 119.914 -0.011 0.000 2.295 54 V HA -0.218 3.907 4.120 0.008 0.000 0.246 54 V C 1.716 177.794 176.094 -0.025 0.000 1.049 54 V CA 1.580 63.873 62.300 -0.011 0.000 1.024 54 V CB -0.792 31.023 31.823 -0.014 0.000 0.648 54 V HN 0.547 nan 8.190 nan 0.000 0.447 55 M N 0.737 120.318 119.600 -0.031 0.000 3.663 55 M HA 0.318 4.803 4.480 0.008 0.000 0.198 55 M C 1.023 177.302 176.300 -0.036 0.000 1.365 55 M CA 0.732 56.009 55.300 -0.038 0.000 1.595 55 M CB -0.694 31.882 32.600 -0.040 0.000 1.120 55 M HN 0.480 nan 8.290 nan 0.000 0.522 56 G N 0.181 108.959 108.800 -0.037 0.000 3.851 56 G HA2 -0.092 3.873 3.960 0.008 0.000 0.194 56 G HA3 -0.092 3.873 3.960 0.008 0.000 0.194 56 G C 0.397 175.271 174.900 -0.044 0.000 1.402 56 G CA -0.513 44.565 45.100 -0.037 0.000 0.901 56 G HN 0.463 nan 8.290 nan 0.000 0.685 57 N N 2.845 121.519 118.700 -0.043 0.000 2.223 57 N HA -0.001 4.744 4.740 0.008 0.000 0.271 57 N C -0.727 174.729 175.510 -0.090 0.000 1.315 57 N CA -0.067 52.948 53.050 -0.058 0.000 0.835 57 N CB 1.654 40.118 38.487 -0.039 0.000 1.066 57 N HN 0.144 nan 8.380 nan 0.000 0.486 58 P HA -0.083 nan 4.420 nan 0.000 0.223 58 P C 0.730 177.921 177.300 -0.183 0.000 1.151 58 P CA 0.897 63.927 63.100 -0.116 0.000 0.787 58 P CB 0.490 32.131 31.700 -0.098 0.000 0.788 59 K N 0.262 120.479 120.400 -0.306 0.000 2.025 59 K HA -0.034 4.291 4.320 0.008 0.000 0.207 59 K C 2.164 178.492 176.600 -0.453 0.000 1.049 59 K CA 0.849 56.777 56.287 -0.598 0.000 0.933 59 K CB -1.489 30.284 32.500 -1.213 0.000 0.714 59 K HN -0.086 nan 8.250 nan 0.000 0.438 60 V N 1.253 121.020 119.914 -0.245 0.000 2.332 60 V HA -0.317 3.808 4.120 0.008 0.000 0.248 60 V C 2.080 178.168 176.094 -0.010 0.000 1.055 60 V CA 1.818 64.095 62.300 -0.038 0.000 1.038 60 V CB -0.352 31.450 31.823 -0.035 0.000 0.651 60 V HN 0.318 nan 8.190 nan 0.000 0.450 61 K N 0.030 120.398 120.400 -0.053 0.000 1.985 61 K HA -0.122 4.203 4.320 0.008 0.000 0.210 61 K C 2.349 178.940 176.600 -0.014 0.000 1.047 61 K CA 1.489 57.753 56.287 -0.037 0.000 0.932 61 K CB -0.534 31.936 32.500 -0.050 0.000 0.716 61 K HN 0.447 nan 8.250 nan 0.000 0.439 62 A N 0.748 123.552 122.820 -0.028 0.000 1.986 62 A HA -0.263 4.062 4.320 0.008 0.000 0.220 62 A C 1.936 179.568 177.584 0.080 0.000 1.171 62 A CA 2.133 54.172 52.037 0.003 0.000 0.640 62 A CB -0.715 18.264 19.000 -0.034 0.000 0.811 62 A HN 0.444 nan 8.150 nan 0.000 0.451 63 H N -1.242 117.834 119.070 0.010 0.000 2.399 63 H HA 0.178 4.738 4.556 0.008 0.000 0.300 63 H C 2.182 177.559 175.328 0.081 0.000 1.048 63 H CA 1.425 57.535 56.048 0.103 0.000 1.370 63 H CB -0.592 29.305 29.762 0.226 0.000 1.428 63 H HN 0.288 nan 8.280 nan 0.000 0.534 64 G N 1.033 109.837 108.800 0.008 0.000 2.529 64 G HA2 -0.426 3.539 3.960 0.008 0.000 0.219 64 G HA3 -0.426 3.539 3.960 0.008 0.000 0.219 64 G C 1.697 176.553 174.900 -0.074 0.000 1.177 64 G CA 1.149 46.212 45.100 -0.061 0.000 0.773 64 G HN 0.502 nan 8.290 nan 0.000 0.573 65 K N 0.183 120.561 120.400 -0.036 0.000 2.173 65 K HA -0.189 4.136 4.320 0.008 0.000 0.207 65 K C 2.401 179.001 176.600 0.001 0.000 1.046 65 K CA 1.514 57.794 56.287 -0.011 0.000 0.929 65 K CB -0.038 32.463 32.500 0.001 0.000 0.720 65 K HN 0.108 nan 8.250 nan 0.000 0.453 66 K N 0.439 120.817 120.400 -0.036 0.000 2.031 66 K HA -0.046 4.279 4.320 0.008 0.000 0.205 66 K C 2.193 178.780 176.600 -0.021 0.000 1.049 66 K CA 1.050 57.321 56.287 -0.027 0.000 0.939 66 K CB -0.471 32.001 32.500 -0.046 0.000 0.717 66 K HN 0.049 nan 8.250 nan 0.000 0.438 67 V N 2.239 122.086 119.914 -0.112 0.000 2.219 67 V HA -0.252 3.873 4.120 0.008 0.000 0.248 67 V C 2.422 178.587 176.094 0.118 0.000 1.053 67 V CA 1.565 63.859 62.300 -0.010 0.000 1.009 67 V CB -0.470 31.316 31.823 -0.062 0.000 0.636 67 V HN 0.232 nan 8.190 nan 0.000 0.445 68 L N 0.052 121.317 121.223 0.071 0.000 2.353 68 L HA -0.141 4.204 4.340 0.008 0.000 0.220 68 L C 2.502 179.565 176.870 0.322 0.000 1.133 68 L CA 1.618 56.566 54.840 0.181 0.000 0.798 68 L CB -1.154 40.940 42.059 0.057 0.000 0.922 68 L HN 0.522 nan 8.230 nan 0.000 0.445 69 Q N -0.483 119.440 119.800 0.205 0.000 2.123 69 Q HA -0.111 4.234 4.340 0.008 0.000 0.199 69 Q C 2.181 178.293 176.000 0.186 0.000 0.966 69 Q CA 1.428 57.344 55.803 0.189 0.000 0.845 69 Q CB 0.302 29.107 28.738 0.111 0.000 0.907 69 Q HN 0.392 nan 8.270 nan 0.000 0.439 70 S N 0.167 115.984 115.700 0.196 0.000 2.436 70 S HA -0.036 4.439 4.470 0.008 0.000 0.228 70 S C 1.506 176.256 174.600 0.249 0.000 1.014 70 S CA 0.229 58.524 58.200 0.159 0.000 0.950 70 S CB -0.257 63.059 63.200 0.193 0.000 0.784 70 S HN 0.308 nan 8.310 nan 0.000 0.504 71 F N 2.945 123.017 119.950 0.204 0.000 2.095 71 F HA -0.215 4.316 4.527 0.006 0.000 0.298 71 F C 2.764 178.556 175.800 -0.013 0.000 1.104 71 F CA 1.619 59.752 58.000 0.222 0.000 1.232 71 F CB -0.599 38.615 39.000 0.356 0.000 0.987 71 F HN 0.286 nan 8.300 nan 0.000 0.475 72 S N -0.824 114.980 115.700 0.174 0.000 2.345 72 S HA -0.175 4.300 4.470 0.008 0.000 0.220 72 S C 1.031 175.525 174.600 -0.178 0.000 1.031 72 S CA 1.253 59.295 58.200 -0.264 0.000 0.996 72 S CB -0.895 62.390 63.200 0.142 0.000 0.882 72 S HN 0.331 nan 8.310 nan 0.000 0.445 73 D N 1.486 121.865 120.400 -0.035 0.000 2.885 73 D HA 0.514 5.159 4.640 0.008 0.000 0.234 73 D C 0.818 177.011 176.300 -0.178 0.000 1.129 73 D CA 0.576 54.546 54.000 -0.050 0.000 0.991 73 D CB -0.050 40.733 40.800 -0.029 0.000 1.137 73 D HN 0.563 nan 8.370 nan 0.000 0.459 74 G N -0.325 108.388 108.800 -0.146 0.000 3.732 74 G HA2 -0.036 3.929 3.960 0.008 0.000 0.165 74 G HA3 -0.036 3.929 3.960 0.008 0.000 0.165 74 G C 0.248 175.098 174.900 -0.082 0.000 1.337 74 G CA -0.335 44.624 45.100 -0.234 0.000 0.830 74 G HN 0.194 nan 8.290 nan 0.000 0.771 75 L N 1.231 122.342 121.223 -0.188 0.000 2.479 75 L HA 0.262 4.606 4.340 0.008 0.000 0.270 75 L C 1.690 178.491 176.870 -0.114 0.000 1.236 75 L CA 1.732 56.418 54.840 -0.257 0.000 0.823 75 L CB 1.088 42.813 42.059 -0.557 0.000 1.098 75 L HN 0.588 nan 8.230 nan 0.000 0.500 76 K N 0.457 120.779 120.400 -0.130 0.000 3.658 76 K HA -0.245 4.080 4.320 0.008 0.000 0.372 76 K C 0.831 177.364 176.600 -0.111 0.000 0.598 76 K CA 1.682 57.891 56.287 -0.130 0.000 1.635 76 K CB -0.806 31.589 32.500 -0.175 0.000 1.178 76 K HN 0.786 nan 8.250 nan 0.000 0.470 77 H N 1.193 120.189 119.070 -0.123 0.000 2.660 77 H HA 0.035 4.595 4.556 0.008 0.000 0.310 77 H C 1.270 176.549 175.328 -0.082 0.000 1.080 77 H CA 0.230 56.216 56.048 -0.102 0.000 1.145 77 H CB 0.356 30.042 29.762 -0.126 0.000 1.432 77 H HN 0.058 nan 8.280 nan 0.000 0.542 78 L N 1.671 122.906 121.223 0.020 0.000 1.963 78 L HA -0.263 4.082 4.340 0.008 0.000 0.220 78 L C 2.136 179.012 176.870 0.009 0.000 1.076 78 L CA 2.166 57.004 54.840 -0.003 0.000 0.772 78 L CB -1.165 40.873 42.059 -0.036 0.000 0.892 78 L HN 0.476 nan 8.230 nan 0.000 0.435 79 D N -1.887 118.519 120.400 0.010 0.000 2.271 79 D HA -0.207 4.438 4.640 0.008 0.000 0.207 79 D C 1.159 177.463 176.300 0.007 0.000 0.983 79 D CA 1.026 55.035 54.000 0.015 0.000 0.878 79 D CB -0.495 40.314 40.800 0.015 0.000 0.920 79 D HN 0.337 nan 8.370 nan 0.000 0.479 80 N N -0.564 118.144 118.700 0.013 0.000 2.644 80 N HA 0.171 4.916 4.740 0.008 0.000 0.313 80 N C 0.283 175.794 175.510 0.002 0.000 1.863 80 N CA -0.238 52.813 53.050 0.002 0.000 0.918 80 N CB -0.060 38.428 38.487 0.002 0.000 1.320 80 N HN 0.088 nan 8.380 nan 0.000 0.490 81 L N -0.252 120.984 121.223 0.023 0.000 2.456 81 L HA -0.049 4.296 4.340 0.008 0.000 0.224 81 L C 1.458 178.404 176.870 0.126 0.000 1.148 81 L CA 0.777 55.671 54.840 0.090 0.000 0.825 81 L CB -0.006 42.125 42.059 0.121 0.000 0.937 81 L HN 0.101 nan 8.230 nan 0.000 0.450 82 K N 0.131 120.541 120.400 0.016 0.000 2.167 82 K HA 0.015 4.340 4.320 0.008 0.000 0.203 82 K C 1.986 178.577 176.600 -0.016 0.000 1.052 82 K CA 1.024 57.291 56.287 -0.034 0.000 0.956 82 K CB -0.669 31.724 32.500 -0.178 0.000 0.735 82 K HN 0.206 nan 8.250 nan 0.000 0.451 83 G N -0.613 108.165 108.800 -0.038 0.000 2.777 83 G HA2 -0.088 3.877 3.960 0.008 0.000 0.211 83 G HA3 -0.088 3.877 3.960 0.008 0.000 0.211 83 G C 1.114 175.949 174.900 -0.108 0.000 1.149 83 G CA 0.494 45.565 45.100 -0.049 0.000 0.785 83 G HN 0.243 nan 8.290 nan 0.000 0.536 84 T N 0.140 114.581 114.554 -0.188 0.000 3.044 84 T HA 0.151 4.506 4.350 0.008 0.000 0.255 84 T C 1.198 175.568 174.700 -0.549 0.000 1.073 84 T CA 0.243 62.073 62.100 -0.450 0.000 1.125 84 T CB -0.073 68.371 68.868 -0.706 0.000 0.908 84 T HN 0.234 nan 8.240 nan 0.000 0.480 85 F N 0.858 120.751 119.950 -0.095 0.000 2.653 85 F HA 0.552 5.084 4.527 0.009 0.000 0.304 85 F C 1.970 177.764 175.800 -0.011 0.000 1.092 85 F CA -0.714 57.248 58.000 -0.063 0.000 1.279 85 F CB -0.414 38.531 39.000 -0.092 0.000 1.044 85 F HN 0.060 nan 8.300 nan 0.000 0.564 86 A N 1.296 124.181 122.820 0.108 0.000 1.877 86 A HA -0.316 4.009 4.320 0.008 0.000 0.218 86 A C 2.342 179.982 177.584 0.095 0.000 1.301 86 A CA 2.312 54.413 52.037 0.107 0.000 0.699 86 A CB -0.760 18.275 19.000 0.059 0.000 0.844 86 A HN 0.346 nan 8.150 nan 0.000 0.464 87 K N -1.151 119.280 120.400 0.053 0.000 2.103 87 K HA -0.135 4.190 4.320 0.008 0.000 0.207 87 K C 1.843 178.484 176.600 0.068 0.000 1.048 87 K CA 1.313 57.625 56.287 0.041 0.000 0.930 87 K CB -0.397 32.112 32.500 0.015 0.000 0.716 87 K HN 0.341 nan 8.250 nan 0.000 0.444 88 L N 1.219 122.507 121.223 0.107 0.000 2.187 88 L HA -0.161 4.184 4.340 0.008 0.000 0.213 88 L C 1.818 178.873 176.870 0.310 0.000 1.100 88 L CA 1.754 56.710 54.840 0.192 0.000 0.765 88 L CB -0.472 41.741 42.059 0.258 0.000 0.904 88 L HN 0.110 nan 8.230 nan 0.000 0.437 89 S N -2.161 113.676 115.700 0.228 0.000 2.456 89 S HA -0.029 4.446 4.470 0.008 0.000 0.224 89 S C 1.755 176.442 174.600 0.144 0.000 1.035 89 S CA 0.335 58.670 58.200 0.226 0.000 0.940 89 S CB -0.140 63.166 63.200 0.177 0.000 0.799 89 S HN 0.359 nan 8.310 nan 0.000 0.508 90 E N 1.559 121.803 120.200 0.074 0.000 2.038 90 E HA -0.121 4.234 4.350 0.008 0.000 0.195 90 E C 1.960 178.542 176.600 -0.031 0.000 1.000 90 E CA 1.148 57.548 56.400 0.002 0.000 0.803 90 E CB -0.397 29.308 29.700 0.008 0.000 0.750 90 E HN 0.366 nan 8.360 nan 0.000 0.448 91 L N 0.230 121.438 121.223 -0.025 0.000 2.013 91 L HA -0.255 4.090 4.340 0.008 0.000 0.212 91 L C 1.880 178.641 176.870 -0.182 0.000 1.073 91 L CA 2.101 56.872 54.840 -0.115 0.000 0.753 91 L CB -0.428 41.545 42.059 -0.143 0.000 0.890 91 L HN 0.222 nan 8.230 nan 0.000 0.432 92 H N -2.217 116.842 119.070 -0.018 0.000 2.357 92 H HA -0.176 4.386 4.556 0.009 0.000 0.301 92 H C 2.379 177.665 175.328 -0.071 0.000 1.082 92 H CA 1.948 58.005 56.048 0.015 0.000 1.342 92 H CB -0.497 29.400 29.762 0.225 0.000 1.389 92 H HN 0.547 nan 8.280 nan 0.000 0.511 93 C N 0.592 119.867 119.300 -0.041 0.000 2.548 93 C HA -0.130 4.335 4.460 0.008 0.000 0.284 93 C C 2.343 177.210 174.990 -0.206 0.000 1.252 93 C CA 1.334 60.161 59.018 -0.319 0.000 1.725 93 C CB -0.605 26.695 27.740 -0.733 0.000 2.098 93 C HN 0.621 nan 8.230 nan 0.000 0.471 94 D N -0.419 119.873 120.400 -0.181 0.000 2.084 94 D HA -0.132 4.513 4.640 0.008 0.000 0.196 94 D C 2.096 178.158 176.300 -0.396 0.000 0.985 94 D CA 1.352 55.255 54.000 -0.161 0.000 0.826 94 D CB -0.644 40.111 40.800 -0.075 0.000 0.978 94 D HN 0.470 nan 8.370 nan 0.000 0.456 95 Q N 0.406 120.008 119.800 -0.331 0.000 2.020 95 Q HA 0.061 4.406 4.340 0.008 0.000 0.198 95 Q C 2.309 178.040 176.000 -0.448 0.000 0.974 95 Q CA 0.899 56.507 55.803 -0.324 0.000 0.829 95 Q CB -0.123 28.495 28.738 -0.199 0.000 0.894 95 Q HN 0.251 nan 8.270 nan 0.000 0.433 96 L N -1.601 119.374 121.223 -0.413 0.000 2.354 96 L HA 0.063 4.407 4.340 0.008 0.000 0.212 96 L C -0.131 176.608 176.870 -0.218 0.000 1.091 96 L CA 0.200 54.855 54.840 -0.309 0.000 0.828 96 L CB -0.060 41.820 42.059 -0.298 0.000 0.973 96 L HN 0.414 nan 8.230 nan 0.000 0.461 97 H N -0.635 118.437 119.070 0.002 0.000 2.882 97 H HA -0.089 4.471 4.556 0.008 0.000 0.314 97 H C -0.307 175.055 175.328 0.057 0.000 1.270 97 H CA 0.080 56.168 56.048 0.067 0.000 1.165 97 H CB -2.171 27.661 29.762 0.116 0.000 1.436 97 H HN 0.033 nan 8.280 nan 0.000 0.431 98 V N 0.458 120.390 119.914 0.030 0.000 2.785 98 V HA 0.156 4.281 4.120 0.008 0.000 0.300 98 V C 1.103 177.213 176.094 0.028 0.000 1.062 98 V CA -0.434 61.779 62.300 -0.144 0.000 1.029 98 V CB 2.379 34.021 31.823 -0.301 0.000 1.024 98 V HN 0.348 nan 8.190 nan 0.000 0.477 99 D N 3.540 123.900 120.400 -0.068 0.000 2.198 99 D HA 0.279 4.924 4.640 0.008 0.000 0.245 99 D C -1.989 174.040 176.300 -0.452 0.000 1.079 99 D CA -1.785 52.154 54.000 -0.102 0.000 0.854 99 D CB 2.546 43.334 40.800 -0.020 0.000 1.148 99 D HN 0.210 nan 8.370 nan 0.000 0.456 100 P HA -0.131 nan 4.420 nan 0.000 0.226 100 P C 0.854 177.916 177.300 -0.397 0.000 1.146 100 P CA 0.711 63.445 63.100 -0.611 0.000 0.773 100 P CB 0.344 31.829 31.700 -0.359 0.000 0.772 101 E N 0.374 120.409 120.200 -0.275 0.000 2.110 101 E HA -0.184 4.171 4.350 0.008 0.000 0.193 101 E C 1.640 178.143 176.600 -0.161 0.000 0.988 101 E CA 1.375 57.684 56.400 -0.152 0.000 0.804 101 E CB -1.011 28.631 29.700 -0.095 0.000 0.745 101 E HN 0.160 nan 8.360 nan 0.000 0.458 102 N N -0.318 118.233 118.700 -0.247 0.000 2.453 102 N HA -0.120 4.625 4.740 0.008 0.000 0.183 102 N C 1.023 176.426 175.510 -0.178 0.000 1.041 102 N CA 0.736 53.669 53.050 -0.195 0.000 0.900 102 N CB -0.180 38.218 38.487 -0.148 0.000 0.961 102 N HN 0.243 nan 8.380 nan 0.000 0.443 103 F N 1.270 121.180 119.950 -0.068 0.000 2.367 103 F HA 0.122 4.653 4.527 0.007 0.000 0.298 103 F C 2.257 178.028 175.800 -0.050 0.000 1.094 103 F CA 0.337 58.288 58.000 -0.080 0.000 1.409 103 F CB -0.251 38.668 39.000 -0.135 0.000 1.064 103 F HN -0.061 nan 8.300 nan 0.000 0.528 104 R N -0.028 120.531 120.500 0.098 0.000 2.119 104 R HA 0.014 4.358 4.340 0.008 0.000 0.222 104 R C 2.118 178.425 176.300 0.013 0.000 1.088 104 R CA 0.784 56.918 56.100 0.057 0.000 0.984 104 R CB -0.504 29.810 30.300 0.024 0.000 0.884 104 R HN 0.292 nan 8.270 nan 0.000 0.447 105 L N 0.476 121.660 121.223 -0.065 0.000 2.017 105 L HA -0.181 4.164 4.340 0.008 0.000 0.208 105 L C 2.380 179.204 176.870 -0.077 0.000 1.073 105 L CA 0.911 55.636 54.840 -0.192 0.000 0.745 105 L CB -0.414 41.354 42.059 -0.484 0.000 0.894 105 L HN 0.173 nan 8.230 nan 0.000 0.432 106 L N 0.221 121.440 121.223 -0.006 0.000 2.027 106 L HA -0.066 4.278 4.340 0.008 0.000 0.206 106 L C 2.394 179.286 176.870 0.037 0.000 1.074 106 L CA 2.045 56.910 54.840 0.042 0.000 0.745 106 L CB -0.995 41.120 42.059 0.094 0.000 0.898 106 L HN 0.147 nan 8.230 nan 0.000 0.433 107 G N -0.875 107.983 108.800 0.096 0.000 2.450 107 G HA2 -0.327 3.638 3.960 0.008 0.000 0.220 107 G HA3 -0.327 3.638 3.960 0.008 0.000 0.220 107 G C 1.426 176.376 174.900 0.084 0.000 1.130 107 G CA 0.951 46.137 45.100 0.144 0.000 0.760 107 G HN 0.436 nan 8.290 nan 0.000 0.557 108 N N 0.084 118.825 118.700 0.069 0.000 2.142 108 N HA -0.064 4.680 4.740 0.008 0.000 0.186 108 N C 2.331 177.867 175.510 0.044 0.000 1.023 108 N CA 0.830 53.921 53.050 0.069 0.000 0.852 108 N CB -0.497 38.036 38.487 0.077 0.000 0.998 108 N HN 0.172 nan 8.380 nan 0.000 0.424 109 V N 1.613 121.551 119.914 0.041 0.000 2.295 109 V HA -0.190 3.935 4.120 0.008 0.000 0.246 109 V C 2.136 178.187 176.094 -0.071 0.000 1.049 109 V CA 1.285 63.597 62.300 0.021 0.000 1.024 109 V CB -0.419 31.439 31.823 0.057 0.000 0.648 109 V HN 0.239 nan 8.190 nan 0.000 0.447 110 I N -0.258 120.234 120.570 -0.130 0.000 2.163 110 I HA -0.218 3.957 4.170 0.008 0.000 0.243 110 I C 2.316 178.269 176.117 -0.275 0.000 1.085 110 I CA 1.291 62.440 61.300 -0.253 0.000 1.347 110 I CB -0.621 37.131 38.000 -0.414 0.000 1.044 110 I HN 0.143 nan 8.210 nan 0.000 0.408 111 V N 1.035 120.840 119.914 -0.181 0.000 2.688 111 V HA -0.218 3.907 4.120 0.008 0.000 0.256 111 V C 2.424 178.423 176.094 -0.158 0.000 1.084 111 V CA 1.876 64.085 62.300 -0.151 0.000 1.103 111 V CB -0.689 31.166 31.823 0.053 0.000 0.688 111 V HN 0.557 nan 8.190 nan 0.000 0.480 112 V N -2.103 117.739 119.914 -0.121 0.000 2.500 112 V HA -0.031 4.094 4.120 0.008 0.000 0.243 112 V C 2.155 178.132 176.094 -0.195 0.000 1.039 112 V CA 1.550 63.788 62.300 -0.103 0.000 1.053 112 V CB -0.010 31.791 31.823 -0.036 0.000 0.695 112 V HN 0.228 nan 8.190 nan 0.000 0.463 113 V N 1.015 120.802 119.914 -0.212 0.000 2.252 113 V HA -0.292 3.833 4.120 0.008 0.000 0.249 113 V C 2.753 178.652 176.094 -0.325 0.000 1.056 113 V CA 2.757 64.919 62.300 -0.229 0.000 1.022 113 V CB -0.913 30.776 31.823 -0.224 0.000 0.641 113 V HN 0.538 nan 8.190 nan 0.000 0.445 114 L N 0.101 121.043 121.223 -0.468 0.000 2.051 114 L HA -0.286 4.059 4.340 0.008 0.000 0.214 114 L C 2.742 179.174 176.870 -0.730 0.000 1.076 114 L CA 1.882 56.334 54.840 -0.648 0.000 0.758 114 L CB -0.888 40.623 42.059 -0.913 0.000 0.890 114 L HN 0.414 nan 8.230 nan 0.000 0.433 115 A N -0.336 122.016 122.820 -0.780 0.000 1.902 115 A HA -0.241 4.084 4.320 0.008 0.000 0.217 115 A C 2.416 179.872 177.584 -0.212 0.000 1.181 115 A CA 1.684 53.424 52.037 -0.494 0.000 0.623 115 A CB -0.578 18.338 19.000 -0.139 0.000 0.818 115 A HN 0.314 nan 8.150 nan 0.000 0.443 116 R N -0.785 119.603 120.500 -0.187 0.000 2.127 116 R HA -0.159 4.186 4.340 0.008 0.000 0.238 116 R C 2.422 178.653 176.300 -0.115 0.000 1.134 116 R CA 1.671 57.702 56.100 -0.115 0.000 0.975 116 R CB -0.177 30.058 30.300 -0.109 0.000 0.865 116 R HN 0.681 nan 8.270 nan 0.000 0.447 117 R N 0.385 120.782 120.500 -0.172 0.000 2.056 117 R HA -0.025 4.320 4.340 0.008 0.000 0.220 117 R C 1.973 178.209 176.300 -0.107 0.000 1.187 117 R CA 1.039 57.049 56.100 -0.150 0.000 0.932 117 R CB -0.476 29.703 30.300 -0.201 0.000 0.821 117 R HN 0.136 nan 8.270 nan 0.000 0.449 118 L N 1.411 122.559 121.223 -0.125 0.000 2.549 118 L HA 0.077 4.422 4.340 0.008 0.000 0.229 118 L C 1.557 178.446 176.870 0.031 0.000 1.158 118 L CA 0.492 55.313 54.840 -0.031 0.000 0.842 118 L CB -0.936 41.136 42.059 0.022 0.000 0.952 118 L HN 0.763 nan 8.230 nan 0.000 0.452 119 G N 0.614 109.428 108.800 0.024 0.000 2.632 119 G HA2 -0.518 3.447 3.960 0.008 0.000 0.322 119 G HA3 -0.518 3.447 3.960 0.008 0.000 0.322 119 G C 0.783 175.792 174.900 0.181 0.000 1.326 119 G CA 0.955 46.109 45.100 0.089 0.000 0.986 119 G HN 0.490 nan 8.290 nan 0.000 0.541 120 H N 0.803 119.916 119.070 0.072 0.000 2.478 120 H HA -0.124 4.436 4.556 0.006 0.000 0.294 120 H C 2.027 177.411 175.328 0.093 0.000 1.125 120 H CA 2.648 58.741 56.048 0.074 0.000 1.225 120 H CB -0.416 29.373 29.762 0.046 0.000 1.360 120 H HN 0.462 nan 8.280 nan 0.000 0.519 121 D N -1.074 119.310 120.400 -0.028 0.000 2.363 121 D HA -0.089 4.556 4.640 0.008 0.000 0.220 121 D C 0.132 176.506 176.300 0.124 0.000 0.994 121 D CA 0.074 54.032 54.000 -0.070 0.000 0.890 121 D CB -0.571 40.195 40.800 -0.057 0.000 0.906 121 D HN 0.310 nan 8.370 nan 0.000 0.530 122 F N 1.390 121.358 119.950 0.030 0.000 2.733 122 F HA 0.270 4.805 4.527 0.014 0.000 0.344 122 F C 0.266 176.113 175.800 0.079 0.000 1.179 122 F CA -0.760 57.280 58.000 0.067 0.000 1.316 122 F CB -1.246 37.791 39.000 0.062 0.000 1.577 122 F HN -0.292 nan 8.300 nan 0.000 0.591 123 N N 2.304 120.988 118.700 -0.026 0.000 2.344 123 N HA -0.019 4.726 4.740 0.008 0.000 0.236 123 N C -1.434 173.970 175.510 -0.177 0.000 1.279 123 N CA -0.538 52.484 53.050 -0.046 0.000 0.882 123 N CB 0.449 38.933 38.487 -0.004 0.000 1.110 123 N HN 0.090 nan 8.380 nan 0.000 0.436 124 P HA -0.254 nan 4.420 nan 0.000 0.217 124 P C 0.304 177.524 177.300 -0.132 0.000 1.158 124 P CA 1.352 64.384 63.100 -0.113 0.000 0.887 124 P CB 0.160 31.832 31.700 -0.045 0.000 0.792 125 D N -1.155 119.185 120.400 -0.099 0.000 2.178 125 D HA -0.098 4.547 4.640 0.008 0.000 0.201 125 D C 1.831 178.062 176.300 -0.115 0.000 0.980 125 D CA 1.100 55.049 54.000 -0.085 0.000 0.842 125 D CB -0.145 40.621 40.800 -0.057 0.000 0.948 125 D HN 0.070 nan 8.370 nan 0.000 0.472 126 V N 0.913 120.721 119.914 -0.178 0.000 2.379 126 V HA -0.214 3.911 4.120 0.008 0.000 0.245 126 V C 2.605 178.559 176.094 -0.234 0.000 1.044 126 V CA 1.314 63.502 62.300 -0.187 0.000 1.036 126 V CB -0.579 31.124 31.823 -0.200 0.000 0.664 126 V HN 0.144 nan 8.190 nan 0.000 0.453 127 Q N 0.681 120.185 119.800 -0.493 0.000 2.061 127 Q HA -0.251 4.094 4.340 0.008 0.000 0.204 127 Q C 2.200 178.193 176.000 -0.012 0.000 0.984 127 Q CA 2.339 57.939 55.803 -0.338 0.000 0.846 127 Q CB -0.361 28.194 28.738 -0.305 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.159 122.952 122.820 -0.045 0.000 2.070 128 A HA -0.056 4.269 4.320 0.008 0.000 0.220 128 A C 2.078 179.670 177.584 0.013 0.000 1.159 128 A CA 1.516 53.554 52.037 0.001 0.000 0.656 128 A CB -0.607 18.380 19.000 -0.021 0.000 0.800 128 A HN 0.572 nan 8.150 nan 0.000 0.453 129 A N -1.663 121.154 122.820 -0.005 0.000 1.935 129 A HA 0.242 4.567 4.320 0.008 0.000 0.214 129 A C 1.814 179.411 177.584 0.022 0.000 1.178 129 A CA 0.928 52.941 52.037 -0.040 0.000 0.640 129 A CB -0.484 18.447 19.000 -0.115 0.000 0.825 129 A HN 0.392 nan 8.150 nan 0.000 0.447 130 F N 0.584 120.592 119.950 0.096 0.000 2.206 130 F HA -0.091 4.439 4.527 0.004 0.000 0.298 130 F C 2.617 178.512 175.800 0.157 0.000 1.090 130 F CA 1.253 59.367 58.000 0.190 0.000 1.323 130 F CB -0.195 38.998 39.000 0.321 0.000 1.028 130 F HN 0.202 nan 8.300 nan 0.000 0.492 131 Q N 0.267 120.256 119.800 0.314 0.000 2.152 131 Q HA -0.261 4.084 4.340 0.008 0.000 0.206 131 Q C 2.261 178.349 176.000 0.147 0.000 0.985 131 Q CA 1.536 57.462 55.803 0.204 0.000 0.863 131 Q CB -0.467 28.351 28.738 0.133 0.000 0.904 131 Q HN 0.425 nan 8.270 nan 0.000 0.422 132 K N 0.166 120.630 120.400 0.107 0.000 2.116 132 K HA -0.054 4.271 4.320 0.008 0.000 0.203 132 K C 2.077 178.709 176.600 0.054 0.000 1.052 132 K CA 0.583 56.904 56.287 0.056 0.000 0.952 132 K CB 0.282 32.787 32.500 0.009 0.000 0.729 132 K HN -0.029 nan 8.250 nan 0.000 0.446 133 V N 1.502 121.468 119.914 0.086 0.000 2.223 133 V HA -0.257 3.868 4.120 0.008 0.000 0.244 133 V C 2.372 178.497 176.094 0.053 0.000 1.045 133 V CA 1.957 64.294 62.300 0.061 0.000 1.000 133 V CB -0.675 31.231 31.823 0.137 0.000 0.635 133 V HN 0.364 nan 8.190 nan 0.000 0.445 134 V N -0.341 119.688 119.914 0.193 0.000 2.660 134 V HA -0.234 3.891 4.120 0.008 0.000 0.257 134 V C 2.347 178.497 176.094 0.092 0.000 1.088 134 V CA 2.114 64.540 62.300 0.210 0.000 1.106 134 V CB -1.588 30.451 31.823 0.359 0.000 0.686 134 V HN 0.429 nan 8.190 nan 0.000 0.481 135 A N 1.134 123.994 122.820 0.067 0.000 1.930 135 A HA 0.229 4.554 4.320 0.008 0.000 0.215 135 A C 2.385 179.957 177.584 -0.020 0.000 1.176 135 A CA 1.376 53.432 52.037 0.031 0.000 0.632 135 A CB -1.280 17.743 19.000 0.038 0.000 0.819 135 A HN 0.660 nan 8.150 nan 0.000 0.445 136 G N -0.414 108.366 108.800 -0.034 0.000 2.418 136 G HA2 -0.101 3.864 3.960 0.008 0.000 0.217 136 G HA3 -0.101 3.864 3.960 0.008 0.000 0.217 136 G C 1.496 176.310 174.900 -0.145 0.000 1.158 136 G CA 1.328 46.389 45.100 -0.065 0.000 0.771 136 G HN 0.285 nan 8.290 nan 0.000 0.545 137 V N 1.457 121.232 119.914 -0.232 0.000 2.255 137 V HA -0.045 4.080 4.120 0.008 0.000 0.243 137 V C 3.332 179.166 176.094 -0.434 0.000 1.038 137 V CA 1.869 63.880 62.300 -0.482 0.000 1.008 137 V CB -0.933 30.529 31.823 -0.600 0.000 0.645 137 V HN 0.454 nan 8.190 nan 0.000 0.449 138 A N -0.058 122.631 122.820 -0.218 0.000 2.009 138 A HA -0.362 3.963 4.320 0.008 0.000 0.222 138 A C 1.981 179.499 177.584 -0.110 0.000 1.175 138 A CA 2.846 54.817 52.037 -0.111 0.000 0.651 138 A CB -0.851 18.164 19.000 0.025 0.000 0.815 138 A HN 0.674 nan 8.150 nan 0.000 0.459 139 N N -1.733 116.901 118.700 -0.109 0.000 2.356 139 N HA 0.264 5.009 4.740 0.008 0.000 0.178 139 N C 1.616 177.082 175.510 -0.073 0.000 1.075 139 N CA 0.806 53.818 53.050 -0.063 0.000 0.889 139 N CB -0.103 38.368 38.487 -0.027 0.000 0.999 139 N HN 0.366 nan 8.380 nan 0.000 0.464 140 A N 0.562 123.290 122.820 -0.153 0.000 1.854 140 A HA -0.005 4.320 4.320 0.008 0.000 0.214 140 A C 1.933 179.443 177.584 -0.123 0.000 1.192 140 A CA 0.775 52.750 52.037 -0.104 0.000 0.611 140 A CB -0.816 18.112 19.000 -0.120 0.000 0.832 140 A HN 0.279 nan 8.150 nan 0.000 0.442 141 L N -0.631 120.342 121.223 -0.417 0.000 2.261 141 L HA -0.196 4.149 4.340 0.008 0.000 0.216 141 L C 2.599 179.303 176.870 -0.276 0.000 1.114 141 L CA 0.851 55.367 54.840 -0.539 0.000 0.777 141 L CB -0.275 41.037 42.059 -1.244 0.000 0.910 141 L HN 0.473 nan 8.230 nan 0.000 0.440 142 A N -2.218 120.522 122.820 -0.133 0.000 2.275 142 A HA -0.087 4.238 4.320 0.008 0.000 0.212 142 A C 1.922 179.521 177.584 0.024 0.000 1.201 142 A CA 0.026 52.025 52.037 -0.064 0.000 0.843 142 A CB -0.629 18.315 19.000 -0.093 0.000 0.873 142 A HN 0.418 nan 8.150 nan 0.000 0.492 143 H N 1.087 120.188 119.070 0.051 0.000 2.340 143 H HA -0.059 4.502 4.556 0.008 0.000 0.294 143 H C 0.033 175.453 175.328 0.154 0.000 1.056 143 H CA 1.318 57.413 56.048 0.079 0.000 1.185 143 H CB -0.016 29.777 29.762 0.051 0.000 1.379 143 H HN 0.103 nan 8.280 nan 0.000 0.540 144 K N 1.480 121.783 120.400 -0.161 0.000 2.021 144 K HA 0.015 4.340 4.320 0.008 0.000 0.238 144 K C -0.855 175.687 176.600 -0.096 0.000 1.149 144 K CA 0.485 56.671 56.287 -0.168 0.000 1.105 144 K CB -0.742 31.736 32.500 -0.037 0.000 1.246 144 K HN 0.320 nan 8.250 nan 0.000 0.307 145 Y N -0.305 119.799 120.300 -0.328 0.000 3.345 145 Y HA 0.330 4.886 4.550 0.009 0.000 0.279 145 Y C 0.679 176.150 175.900 -0.715 0.000 1.980 145 Y CA -0.610 57.139 58.100 -0.586 0.000 0.912 145 Y CB 1.051 39.262 38.460 -0.415 0.000 1.460 145 Y HN 0.368 nan 8.280 nan 0.000 0.605 146 H N 0.000 119.211 119.070 0.235 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.116 56.048 0.113 0.000 1.023 146 H CB 0.000 29.818 29.762 0.093 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496