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 2eak_1_C DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.022 176.000 0.037 0.000 1.003 7 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 7 Q CB 0.000 28.512 28.738 -0.377 0.000 1.108 8 A N 4.187 126.999 122.820 -0.015 0.000 2.445 8 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 8 A C -2.242 175.351 177.584 0.014 0.000 1.075 8 A CA -0.707 51.330 52.037 -0.000 0.000 0.777 8 A CB -0.166 18.810 19.000 -0.040 0.000 1.013 8 A HN 0.529 nan 8.150 nan 0.000 0.493 9 P HA 0.196 nan 4.420 nan 0.000 0.274 9 P C -1.231 176.038 177.300 -0.052 0.000 1.237 9 P CA -0.004 63.120 63.100 0.041 0.000 0.793 9 P CB 0.225 31.929 31.700 0.006 0.000 0.977 10 Y N 0.896 121.296 120.300 0.166 0.000 2.504 10 Y HA 0.182 4.732 4.550 -0.000 0.000 0.351 10 Y C 0.498 176.405 175.900 0.012 0.000 0.988 10 Y CA -0.263 57.887 58.100 0.084 0.000 1.239 10 Y CB -0.029 38.417 38.460 -0.022 0.000 1.128 10 Y HN 0.090 nan 8.280 nan 0.000 0.525 11 L N 2.635 123.945 121.223 0.145 0.000 2.290 11 L HA 0.236 4.576 4.340 -0.000 0.000 0.284 11 L C 0.845 177.755 176.870 0.068 0.000 1.078 11 L CA -0.174 54.722 54.840 0.093 0.000 0.815 11 L CB 0.939 43.030 42.059 0.052 0.000 1.162 11 L HN 0.717 nan 8.230 nan 0.000 0.435 12 S N 2.311 118.035 115.700 0.041 0.000 3.631 12 S HA -0.110 4.360 4.470 -0.000 0.000 0.366 12 S C -2.136 172.450 174.600 -0.023 0.000 0.993 12 S CA -0.109 58.091 58.200 0.000 0.000 1.167 12 S CB -1.411 61.796 63.200 0.013 0.000 0.909 12 S HN 0.563 nan 8.310 nan 0.000 0.478 13 P HA 0.491 nan 4.420 nan 0.000 0.276 13 P C -0.124 177.144 177.300 -0.054 0.000 1.230 13 P CA -0.241 62.783 63.100 -0.125 0.000 0.776 13 P CB 0.774 32.094 31.700 -0.633 0.000 0.888 14 A N 3.636 126.494 122.820 0.063 0.000 2.440 14 A HA 0.322 4.642 4.320 -0.000 0.000 0.251 14 A C 0.163 177.813 177.584 0.110 0.000 1.089 14 A CA -0.304 51.773 52.037 0.067 0.000 0.779 14 A CB 0.010 19.054 19.000 0.074 0.000 1.022 14 A HN 0.414 nan 8.150 nan 0.000 0.492 15 V N 5.240 125.193 119.914 0.065 0.000 2.439 15 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 15 V C -1.619 174.514 176.094 0.066 0.000 1.039 15 V CA -1.072 61.277 62.300 0.082 0.000 0.913 15 V CB 1.132 32.980 31.823 0.042 0.000 0.983 15 V HN 0.964 nan 8.190 nan 0.000 0.460 16 P HA 0.294 nan 4.420 nan 0.000 0.271 16 P C -1.156 176.227 177.300 0.138 0.000 1.216 16 P CA -0.115 63.042 63.100 0.095 0.000 0.776 16 P CB 0.643 32.379 31.700 0.060 0.000 0.881 17 F N 1.397 121.339 119.950 -0.013 0.000 2.532 17 F HA 0.535 5.062 4.527 0.000 0.000 0.321 17 F C -0.878 174.904 175.800 -0.030 0.000 1.089 17 F CA -0.256 57.722 58.000 -0.036 0.000 0.926 17 F CB 2.035 40.996 39.000 -0.066 0.000 1.168 17 F HN 0.249 nan 8.300 nan 0.000 0.459 18 S N 2.805 117.930 115.700 -0.957 0.000 2.547 18 S HA 0.871 5.341 4.470 -0.000 0.000 0.281 18 S C -0.581 173.365 174.600 -1.090 0.000 1.118 18 S CA -0.653 57.086 58.200 -0.768 0.000 0.947 18 S CB 1.680 64.844 63.200 -0.061 0.000 1.053 18 S HN 1.102 nan 8.310 nan 0.000 0.482 19 G N 0.907 109.244 108.800 -0.771 0.000 2.718 19 G HA2 0.567 4.527 3.960 -0.000 0.000 0.295 19 G HA3 0.567 4.527 3.960 -0.000 0.000 0.295 19 G C -0.872 174.027 174.900 -0.002 0.000 1.421 19 G CA -0.557 44.311 45.100 -0.386 0.000 0.902 19 G HN 0.534 nan 8.290 nan 0.000 0.501 20 T N 1.078 115.760 114.554 0.213 0.000 2.940 20 T HA 0.231 4.581 4.350 -0.000 0.000 0.309 20 T C 0.533 175.379 174.700 0.242 0.000 1.056 20 T CA 0.588 62.798 62.100 0.184 0.000 1.137 20 T CB 0.393 69.391 68.868 0.215 0.000 0.976 20 T HN 0.279 nan 8.240 nan 0.000 0.547 21 I N 3.436 124.081 120.570 0.125 0.000 2.307 21 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 21 I C 0.773 176.867 176.117 -0.038 0.000 1.021 21 I CA -0.564 60.752 61.300 0.027 0.000 1.224 21 I CB 0.852 38.957 38.000 0.175 0.000 1.376 21 I HN 0.499 nan 8.210 nan 0.000 0.470 22 Q N 4.880 124.591 119.800 -0.148 0.000 2.274 22 Q HA 0.155 4.495 4.340 -0.000 0.000 0.280 22 Q C 1.260 177.231 176.000 -0.048 0.000 1.047 22 Q CA 0.810 56.562 55.803 -0.084 0.000 0.907 22 Q CB 0.655 29.321 28.738 -0.119 0.000 1.171 22 Q HN 1.037 nan 8.270 nan 0.000 0.381 23 G N 2.092 110.892 108.800 0.000 0.000 2.234 23 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 23 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 23 G C 0.547 175.483 174.900 0.059 0.000 0.987 23 G CA -0.010 45.105 45.100 0.026 0.000 0.625 23 G HN 1.391 nan 8.290 nan 0.000 0.532 24 G N -0.939 107.901 108.800 0.066 0.000 2.828 24 G HA2 0.023 3.983 3.960 -0.000 0.000 0.463 24 G HA3 0.023 3.983 3.960 -0.000 0.000 0.463 24 G C 0.007 175.005 174.900 0.163 0.000 1.394 24 G CA -0.265 44.903 45.100 0.113 0.000 0.862 24 G HN 1.286 nan 8.290 nan 0.000 0.540 25 L N 0.866 122.225 121.223 0.226 0.000 2.453 25 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 25 L C 0.655 177.714 176.870 0.316 0.000 1.182 25 L CA 0.090 55.090 54.840 0.268 0.000 0.858 25 L CB 0.636 42.883 42.059 0.313 0.000 1.120 25 L HN 0.558 nan 8.230 nan 0.000 0.474 26 Q N 1.436 121.372 119.800 0.226 0.000 2.421 26 Q HA 0.218 4.558 4.340 -0.000 0.000 0.280 26 Q C -1.248 174.808 176.000 0.094 0.000 1.085 26 Q CA -0.951 55.003 55.803 0.251 0.000 0.807 26 Q CB 2.398 31.226 28.738 0.151 0.000 1.405 26 Q HN 0.522 nan 8.270 nan 0.000 0.419 27 D N -0.366 120.102 120.400 0.113 0.000 2.493 27 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 27 D C 1.114 177.393 176.300 -0.035 0.000 1.142 27 D CA 2.258 56.222 54.000 -0.060 0.000 0.872 27 D CB 0.314 41.138 40.800 0.039 0.000 1.173 27 D HN 0.720 nan 8.370 nan 0.000 0.467 28 G N 2.584 111.338 108.800 -0.078 0.000 2.241 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 28 G C 0.297 175.203 174.900 0.010 0.000 0.998 28 G CA 0.132 45.218 45.100 -0.025 0.000 0.621 28 G HN 0.666 nan 8.290 nan 0.000 0.519 29 L N 1.717 122.951 121.223 0.019 0.000 2.499 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 29 L C 0.410 177.352 176.870 0.119 0.000 1.195 29 L CA 0.569 55.466 54.840 0.095 0.000 0.882 29 L CB 0.541 42.682 42.059 0.136 0.000 1.133 29 L HN 0.415 nan 8.230 nan 0.000 0.483 30 Q N 5.763 125.667 119.800 0.173 0.000 2.333 30 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 30 Q C -1.317 174.832 176.000 0.248 0.000 1.007 30 Q CA -0.560 55.354 55.803 0.185 0.000 0.810 30 Q CB 2.072 30.889 28.738 0.131 0.000 1.264 30 Q HN 0.498 nan 8.270 nan 0.000 0.452 31 I N 1.634 122.392 120.570 0.314 0.000 2.362 31 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 31 I C -0.141 176.156 176.117 0.299 0.000 0.994 31 I CA -0.168 61.307 61.300 0.292 0.000 1.158 31 I CB 1.981 40.293 38.000 0.520 0.000 1.315 31 I HN 0.416 nan 8.210 nan 0.000 0.451 32 T N 5.567 120.189 114.554 0.113 0.000 2.795 32 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 32 T C -0.251 174.493 174.700 0.073 0.000 0.980 32 T CA -0.480 61.696 62.100 0.126 0.000 1.012 32 T CB 1.420 70.365 68.868 0.129 0.000 0.936 32 T HN 0.210 nan 8.240 nan 0.000 0.457 33 V N 5.099 125.088 119.914 0.125 0.000 2.313 33 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 33 V C 0.070 176.122 176.094 -0.071 0.000 1.017 33 V CA -0.960 61.382 62.300 0.070 0.000 0.823 33 V CB 1.015 33.016 31.823 0.298 0.000 1.010 33 V HN 0.773 nan 8.190 nan 0.000 0.443 34 N N 3.738 122.142 118.700 -0.493 0.000 2.417 34 N HA 0.725 5.465 4.740 -0.000 0.000 0.274 34 N C -0.100 174.915 175.510 -0.825 0.000 0.987 34 N CA 0.292 52.882 53.050 -0.767 0.000 0.912 34 N CB 2.390 40.121 38.487 -1.260 0.000 1.177 34 N HN 0.782 nan 8.380 nan 0.000 0.490 35 G N 1.047 109.144 108.800 -1.172 0.000 2.677 35 G HA2 0.471 4.431 3.960 -0.000 0.000 0.283 35 G HA3 0.471 4.431 3.960 -0.000 0.000 0.283 35 G C -1.693 172.568 174.900 -1.064 0.000 1.221 35 G CA -0.277 44.241 45.100 -0.970 0.000 0.851 35 G HN 0.373 nan 8.290 nan 0.000 0.504 36 T N 0.098 114.287 114.554 -0.610 0.000 3.032 36 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 36 T C -0.413 174.251 174.700 -0.060 0.000 1.078 36 T CA -0.356 61.591 62.100 -0.255 0.000 1.028 36 T CB 1.893 70.653 68.868 -0.181 0.000 1.091 36 T HN 0.522 nan 8.240 nan 0.000 0.457 37 V N 3.826 123.794 119.914 0.091 0.000 2.811 37 V HA 0.248 4.368 4.120 -0.000 0.000 0.302 37 V C 0.568 176.610 176.094 -0.086 0.000 1.063 37 V CA -0.547 61.739 62.300 -0.023 0.000 1.088 37 V CB 0.428 32.265 31.823 0.024 0.000 0.982 37 V HN 0.685 nan 8.190 nan 0.000 0.485 38 L N 3.138 124.296 121.223 -0.108 0.000 2.436 38 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 38 L C 1.480 178.274 176.870 -0.127 0.000 1.168 38 L CA 0.080 54.861 54.840 -0.098 0.000 0.815 38 L CB 0.926 42.943 42.059 -0.071 0.000 1.109 38 L HN 0.721 nan 8.230 nan 0.000 0.462 39 S N 0.555 116.196 115.700 -0.098 0.000 2.362 39 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 39 S C 0.742 175.286 174.600 -0.093 0.000 1.032 39 S CA 1.150 59.290 58.200 -0.100 0.000 0.973 39 S CB 0.047 63.205 63.200 -0.069 0.000 0.849 39 S HN 0.846 nan 8.310 nan 0.000 0.465 40 S N -1.041 114.619 115.700 -0.067 0.000 2.542 40 S HA 0.766 5.236 4.470 -0.000 0.000 0.293 40 S C 0.306 174.881 174.600 -0.041 0.000 1.089 40 S CA -0.063 58.106 58.200 -0.052 0.000 0.961 40 S CB 1.695 64.874 63.200 -0.036 0.000 1.062 40 S HN 0.082 nan 8.310 nan 0.000 0.483 41 S N 0.203 115.885 115.700 -0.030 0.000 2.233 41 S HA 0.249 4.719 4.470 -0.000 0.000 0.100 41 S C 0.403 175.000 174.600 -0.004 0.000 0.533 41 S CA 1.236 59.427 58.200 -0.016 0.000 1.514 41 S CB -1.239 61.951 63.200 -0.016 0.000 0.791 41 S HN 2.431 nan 8.310 nan 0.000 0.369 42 G N 0.113 108.910 108.800 -0.005 0.000 2.428 42 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 42 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 42 G C -0.161 174.757 174.900 0.031 0.000 1.303 42 G CA 0.891 46.001 45.100 0.016 0.000 0.825 42 G HN 0.824 nan 8.290 nan 0.000 0.484 43 T N -2.340 112.257 114.554 0.072 0.000 3.170 43 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 43 T C 0.474 175.301 174.700 0.212 0.000 0.992 43 T CA -0.111 62.081 62.100 0.153 0.000 0.909 43 T CB 0.163 69.094 68.868 0.106 0.000 1.133 43 T HN 0.529 nan 8.240 nan 0.000 0.530 44 R N 0.610 121.195 120.500 0.143 0.000 2.668 44 R HA 0.693 5.033 4.340 -0.000 0.000 0.272 44 R C -1.807 174.566 176.300 0.121 0.000 1.019 44 R CA -0.920 55.193 56.100 0.021 0.000 0.894 44 R CB 2.069 32.319 30.300 -0.084 0.000 1.228 44 R HN 0.375 nan 8.270 nan 0.000 0.460 45 F N -0.636 119.229 119.950 -0.143 0.000 2.626 45 F HA 0.913 5.439 4.527 -0.000 0.000 0.311 45 F C -1.646 174.017 175.800 -0.228 0.000 1.088 45 F CA -1.073 56.841 58.000 -0.142 0.000 0.949 45 F CB 1.859 40.794 39.000 -0.109 0.000 1.322 45 F HN 0.581 nan 8.300 nan 0.000 0.461 46 A N 1.932 124.722 122.820 -0.051 0.000 2.414 46 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 46 A C -1.895 175.684 177.584 -0.007 0.000 1.054 46 A CA -0.883 51.026 52.037 -0.213 0.000 0.724 46 A CB 1.730 20.663 19.000 -0.112 0.000 1.267 46 A HN 0.870 nan 8.150 nan 0.000 0.418 47 V N 2.177 122.044 119.914 -0.079 0.000 2.459 47 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 47 V C -0.405 175.502 176.094 -0.311 0.000 1.029 47 V CA -0.599 61.628 62.300 -0.123 0.000 0.874 47 V CB 1.536 33.338 31.823 -0.035 0.000 0.985 47 V HN 0.944 nan 8.190 nan 0.000 0.438 48 N N 3.707 122.195 118.700 -0.352 0.000 2.354 48 N HA 0.610 5.350 4.740 -0.000 0.000 0.287 48 N C -1.480 173.750 175.510 -0.467 0.000 1.016 48 N CA -0.458 52.438 53.050 -0.258 0.000 0.871 48 N CB 1.815 40.272 38.487 -0.051 0.000 1.299 48 N HN 0.512 nan 8.380 nan 0.000 0.482 49 F N 2.370 122.219 119.950 -0.168 0.000 2.361 49 F HA 0.314 4.841 4.527 -0.000 0.000 0.364 49 F C 0.561 176.375 175.800 0.023 0.000 1.120 49 F CA -0.500 57.467 58.000 -0.055 0.000 1.102 49 F CB 0.881 39.871 39.000 -0.017 0.000 1.183 49 F HN 0.379 nan 8.300 nan 0.000 0.476 50 Q N 0.568 120.424 119.800 0.093 0.000 2.605 50 Q HA 0.636 4.975 4.340 -0.000 0.000 0.296 50 Q C -1.356 174.631 176.000 -0.022 0.000 1.056 50 Q CA -1.200 54.619 55.803 0.026 0.000 0.778 50 Q CB 1.985 30.690 28.738 -0.055 0.000 1.497 50 Q HN 0.309 nan 8.270 nan 0.000 0.443 51 T N 1.322 115.848 114.554 -0.046 0.000 2.738 51 T HA 0.586 4.936 4.350 -0.000 0.000 0.298 51 T C 0.278 174.904 174.700 -0.123 0.000 0.962 51 T CA 0.557 62.613 62.100 -0.074 0.000 0.972 51 T CB 0.460 69.297 68.868 -0.051 0.000 0.928 51 T HN 0.989 nan 8.240 nan 0.000 0.474 52 G N 2.535 111.215 108.800 -0.200 0.000 2.697 52 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 52 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 52 G C 0.047 174.704 174.900 -0.405 0.000 1.346 52 G CA -0.214 44.737 45.100 -0.247 0.000 0.887 52 G HN 0.613 nan 8.290 nan 0.000 0.569 53 F N 1.150 121.071 119.950 -0.048 0.000 2.704 53 F HA 0.215 4.742 4.527 -0.000 0.000 0.304 53 F C 2.729 178.493 175.800 -0.060 0.000 1.094 53 F CA 1.050 59.010 58.000 -0.067 0.000 1.275 53 F CB 0.484 39.438 39.000 -0.076 0.000 1.073 53 F HN 0.584 nan 8.300 nan 0.000 0.586 54 S N 0.012 115.761 115.700 0.081 0.000 2.382 54 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 54 S C 2.123 176.716 174.600 -0.011 0.000 1.027 54 S CA 1.250 59.467 58.200 0.029 0.000 0.991 54 S CB -0.664 62.538 63.200 0.003 0.000 0.823 54 S HN 0.579 nan 8.310 nan 0.000 0.469 55 G N 1.112 109.886 108.800 -0.043 0.000 2.176 55 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 55 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 55 G C 0.565 175.382 174.900 -0.138 0.000 0.979 55 G CA 0.437 45.493 45.100 -0.073 0.000 0.641 55 G HN 0.594 nan 8.290 nan 0.000 0.530 56 N N 0.549 119.174 118.700 -0.124 0.000 2.331 56 N HA 0.108 4.848 4.740 -0.000 0.000 0.180 56 N C -0.015 175.380 175.510 -0.192 0.000 1.019 56 N CA 1.171 54.123 53.050 -0.165 0.000 0.881 56 N CB 0.184 38.607 38.487 -0.108 0.000 0.972 56 N HN 0.380 nan 8.380 nan 0.000 0.435 57 D N 0.516 120.832 120.400 -0.139 0.000 2.389 57 D HA 0.269 4.909 4.640 -0.000 0.000 0.256 57 D C -0.846 175.416 176.300 -0.064 0.000 1.239 57 D CA -0.136 53.804 54.000 -0.101 0.000 0.925 57 D CB 1.289 42.051 40.800 -0.063 0.000 1.145 57 D HN 0.057 nan 8.370 nan 0.000 0.542 58 I N 1.688 122.218 120.570 -0.067 0.000 2.382 58 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 58 I C 1.346 177.556 176.117 0.156 0.000 1.007 58 I CA -0.496 60.824 61.300 0.033 0.000 1.142 58 I CB 2.014 40.023 38.000 0.014 0.000 1.289 58 I HN 0.275 nan 8.210 nan 0.000 0.453 59 A N 6.569 129.533 122.820 0.240 0.000 1.930 59 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 59 A C 0.517 178.400 177.584 0.498 0.000 1.175 59 A CA 1.464 53.720 52.037 0.366 0.000 0.627 59 A CB 0.153 19.413 19.000 0.432 0.000 0.815 59 A HN 0.550 nan 8.150 nan 0.000 0.443 60 F N -0.195 119.851 119.950 0.160 0.000 2.730 60 F HA 0.471 4.998 4.527 -0.000 0.000 0.335 60 F C -1.162 174.654 175.800 0.026 0.000 1.212 60 F CA -1.951 55.999 58.000 -0.082 0.000 1.016 60 F CB 0.707 39.333 39.000 -0.625 0.000 1.290 60 F HN 0.229 nan 8.300 nan 0.000 0.495 61 H N 6.486 125.552 119.070 -0.006 0.000 2.556 61 H HA 0.477 5.033 4.556 0.000 0.000 0.310 61 H C -1.901 173.233 175.328 -0.323 0.000 1.057 61 H CA -0.585 55.406 56.048 -0.094 0.000 1.264 61 H CB 0.860 30.762 29.762 0.234 0.000 1.404 61 H HN 0.468 nan 8.280 nan 0.000 0.462 62 F N 5.749 125.166 119.950 -0.888 0.000 2.403 62 F HA 0.341 4.868 4.527 -0.000 0.000 0.355 62 F C -1.012 174.320 175.800 -0.781 0.000 1.119 62 F CA -0.789 56.752 58.000 -0.766 0.000 1.007 62 F CB 0.783 39.403 39.000 -0.634 0.000 1.194 62 F HN 0.634 nan 8.300 nan 0.000 0.443 63 N N 7.655 125.624 118.700 -1.218 0.000 2.762 63 N HA 0.433 5.173 4.740 -0.000 0.000 0.252 63 N C -3.139 171.719 175.510 -1.086 0.000 1.269 63 N CA -2.288 50.097 53.050 -1.107 0.000 0.799 63 N CB 1.191 39.077 38.487 -1.001 0.000 1.173 63 N HN 0.130 nan 8.380 nan 0.000 0.516 64 P HA 0.203 nan 4.420 nan 0.000 0.271 64 P C -0.879 175.820 177.300 -1.000 0.000 1.216 64 P CA 0.159 62.534 63.100 -1.207 0.000 0.771 64 P CB 0.590 31.396 31.700 -1.490 0.000 0.864 65 R N 2.751 122.664 120.500 -0.980 0.000 2.502 65 R HA 0.374 4.714 4.340 -0.000 0.000 0.300 65 R C -0.642 175.252 176.300 -0.677 0.000 0.984 65 R CA -0.529 55.118 56.100 -0.756 0.000 0.882 65 R CB 1.002 30.762 30.300 -0.899 0.000 1.180 65 R HN 0.383 nan 8.270 nan 0.000 0.444 66 F N 2.288 122.123 119.950 -0.193 0.000 2.669 66 F HA 0.219 4.746 4.527 -0.000 0.000 0.353 66 F C 0.205 175.984 175.800 -0.036 0.000 1.192 66 F CA 0.010 57.964 58.000 -0.077 0.000 1.317 66 F CB 0.152 39.133 39.000 -0.030 0.000 1.652 66 F HN 0.303 nan 8.300 nan 0.000 0.608 67 E N -0.383 119.851 120.200 0.057 0.000 2.340 67 E HA 0.219 4.569 4.350 -0.000 0.000 0.273 67 E C -0.702 176.020 176.600 0.203 0.000 0.891 67 E CA -1.001 55.470 56.400 0.119 0.000 0.757 67 E CB 1.530 31.290 29.700 0.100 0.000 1.231 67 E HN 0.131 nan 8.360 nan 0.000 0.439 68 D N 1.273 121.759 120.400 0.143 0.000 2.751 68 D HA -0.223 4.417 4.640 -0.000 0.000 0.233 68 D C 0.781 177.137 176.300 0.093 0.000 1.149 68 D CA 1.706 55.765 54.000 0.098 0.000 0.682 68 D CB -1.172 39.659 40.800 0.052 0.000 1.068 68 D HN 0.993 nan 8.370 nan 0.000 0.429 69 G N -1.269 107.593 108.800 0.103 0.000 2.176 69 G HA2 0.137 4.097 3.960 -0.000 0.000 0.232 69 G HA3 0.137 4.097 3.960 -0.000 0.000 0.232 69 G C 0.640 175.604 174.900 0.106 0.000 0.986 69 G CA 0.631 45.786 45.100 0.091 0.000 0.643 69 G HN 1.627 nan 8.290 nan 0.000 0.522 70 G N -1.027 107.848 108.800 0.125 0.000 3.322 70 G HA2 0.510 4.470 3.960 -0.000 0.000 0.686 70 G HA3 0.510 4.470 3.960 -0.000 0.000 0.686 70 G C -0.435 174.525 174.900 0.099 0.000 1.015 70 G CA 0.204 45.316 45.100 0.020 0.000 0.826 70 G HN 2.253 nan 8.290 nan 0.000 0.538 71 Y N -1.510 118.670 120.300 -0.200 0.000 2.656 71 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 71 Y C -0.752 175.004 175.900 -0.241 0.000 1.179 71 Y CA -1.675 56.329 58.100 -0.161 0.000 1.050 71 Y CB 1.105 39.487 38.460 -0.131 0.000 1.308 71 Y HN 0.799 nan 8.280 nan 0.000 0.456 72 V N 2.589 122.439 119.914 -0.106 0.000 2.540 72 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 72 V C -0.652 175.312 176.094 -0.215 0.000 1.035 72 V CA -0.910 61.180 62.300 -0.350 0.000 0.873 72 V CB 1.551 33.245 31.823 -0.216 0.000 0.992 72 V HN 0.721 nan 8.190 nan 0.000 0.428 73 V N 3.465 123.159 119.914 -0.366 0.000 2.439 73 V HA 0.380 4.500 4.120 -0.000 0.000 0.282 73 V C -0.122 175.842 176.094 -0.217 0.000 1.039 73 V CA -0.287 61.905 62.300 -0.180 0.000 0.913 73 V CB 1.512 33.236 31.823 -0.165 0.000 0.983 73 V HN 1.010 nan 8.190 nan 0.000 0.460 74 C N 5.276 124.575 119.300 -0.001 0.000 2.345 74 C HA 0.752 5.212 4.460 -0.000 0.000 0.323 74 C C 0.172 175.280 174.990 0.197 0.000 1.276 74 C CA -0.602 58.463 59.018 0.079 0.000 1.543 74 C CB 0.671 28.552 27.740 0.236 0.000 2.211 74 C HN 0.944 nan 8.230 nan 0.000 0.493 75 N N 0.338 119.163 118.700 0.207 0.000 2.927 75 N HA 0.553 5.293 4.740 -0.000 0.000 0.248 75 N C -1.523 174.328 175.510 0.568 0.000 1.443 75 N CA -0.197 53.114 53.050 0.434 0.000 0.870 75 N CB 2.304 40.977 38.487 0.309 0.000 1.444 75 N HN 0.574 nan 8.380 nan 0.000 0.519 76 T N 0.888 115.804 114.554 0.604 0.000 2.861 76 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 76 T C -0.459 174.417 174.700 0.294 0.000 1.003 76 T CA -0.514 61.865 62.100 0.464 0.000 0.977 76 T CB 1.439 70.560 68.868 0.422 0.000 0.996 76 T HN 0.359 nan 8.240 nan 0.000 0.448 77 R N 2.252 122.723 120.500 -0.048 0.000 2.338 77 R HA 0.454 4.794 4.340 -0.000 0.000 0.317 77 R C -0.864 175.304 176.300 -0.219 0.000 0.968 77 R CA -0.506 55.309 56.100 -0.475 0.000 0.849 77 R CB 0.743 30.375 30.300 -1.113 0.000 1.128 77 R HN 0.613 nan 8.270 nan 0.000 0.448 78 Q N 2.957 122.654 119.800 -0.171 0.000 2.292 78 Q HA 0.223 4.563 4.340 -0.000 0.000 0.270 78 Q C -0.815 175.121 176.000 -0.108 0.000 1.024 78 Q CA -0.742 55.007 55.803 -0.091 0.000 0.768 78 Q CB 2.014 30.740 28.738 -0.020 0.000 1.250 78 Q HN 0.785 nan 8.270 nan 0.000 0.447 79 N N 1.545 120.186 118.700 -0.098 0.000 2.716 79 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 79 N C 0.567 176.005 175.510 -0.119 0.000 1.033 79 N CA 0.723 53.721 53.050 -0.088 0.000 0.727 79 N CB -0.820 37.635 38.487 -0.054 0.000 0.950 79 N HN 1.104 nan 8.380 nan 0.000 0.541 80 G N -2.443 106.243 108.800 -0.191 0.000 2.176 80 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.253 80 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.253 80 G C 0.030 174.748 174.900 -0.303 0.000 0.979 80 G CA 0.364 45.320 45.100 -0.240 0.000 0.641 80 G HN 0.495 nan 8.290 nan 0.000 0.530 81 S N 0.010 115.556 115.700 -0.257 0.000 2.451 81 S HA 0.588 5.058 4.470 -0.000 0.000 0.301 81 S C -0.226 174.253 174.600 -0.200 0.000 1.116 81 S CA -0.595 57.498 58.200 -0.179 0.000 1.093 81 S CB 0.855 64.022 63.200 -0.055 0.000 1.017 81 S HN 0.350 nan 8.310 nan 0.000 0.482 82 W N 1.795 123.094 121.300 -0.001 0.000 2.218 82 W HA 0.514 5.175 4.660 0.000 0.000 0.326 82 W C 1.070 177.612 176.519 0.038 0.000 1.276 82 W CA -0.412 56.938 57.345 0.009 0.000 1.210 82 W CB 0.525 29.977 29.460 -0.014 0.000 1.143 82 W HN 0.842 nan 8.180 nan 0.000 0.563 83 G N 2.222 111.234 108.800 0.355 0.000 2.509 83 G HA2 0.507 4.467 3.960 -0.000 0.000 0.269 83 G HA3 0.507 4.467 3.960 -0.000 0.000 0.269 83 G C -2.564 172.465 174.900 0.215 0.000 1.416 83 G CA -1.160 44.083 45.100 0.239 0.000 1.052 83 G HN 0.198 nan 8.290 nan 0.000 0.542 84 P HA 0.213 nan 4.420 nan 0.000 0.271 84 P C -0.551 176.842 177.300 0.154 0.000 1.216 84 P CA -0.009 63.167 63.100 0.128 0.000 0.771 84 P CB 0.835 32.591 31.700 0.094 0.000 0.864 85 E N 1.881 122.147 120.200 0.109 0.000 2.289 85 E HA 0.125 4.475 4.350 -0.000 0.000 0.278 85 E C -0.264 176.407 176.600 0.119 0.000 1.032 85 E CA -0.266 56.200 56.400 0.110 0.000 0.854 85 E CB 0.677 30.403 29.700 0.044 0.000 1.046 85 E HN 0.430 nan 8.360 nan 0.000 0.409 86 E N 3.028 123.334 120.200 0.177 0.000 2.174 86 E HA 0.278 4.628 4.350 -0.000 0.000 0.282 86 E C -0.529 176.140 176.600 0.116 0.000 0.992 86 E CA -0.381 56.111 56.400 0.154 0.000 0.803 86 E CB 1.322 31.166 29.700 0.241 0.000 1.090 86 E HN 0.161 nan 8.360 nan 0.000 0.396 87 R N 2.654 123.195 120.500 0.068 0.000 2.494 87 R HA 0.381 4.721 4.340 -0.000 0.000 0.305 87 R C -0.556 175.768 176.300 0.040 0.000 0.959 87 R CA -0.790 55.352 56.100 0.071 0.000 0.864 87 R CB 1.821 32.143 30.300 0.036 0.000 1.159 87 R HN 0.233 nan 8.270 nan 0.000 0.446 88 K N 1.505 121.941 120.400 0.060 0.000 2.244 88 K HA 0.259 4.579 4.320 -0.000 0.000 0.260 88 K C -0.046 176.617 176.600 0.106 0.000 0.951 88 K CA -0.407 55.896 56.287 0.027 0.000 0.826 88 K CB 1.500 33.928 32.500 -0.121 0.000 1.108 88 K HN 0.667 nan 8.250 nan 0.000 0.433 89 T N -0.110 114.441 114.554 -0.005 0.000 2.891 89 T HA 0.216 4.566 4.350 -0.000 0.000 0.294 89 T C -0.172 174.518 174.700 -0.016 0.000 1.065 89 T CA -0.313 61.738 62.100 -0.083 0.000 0.936 89 T CB 0.172 68.856 68.868 -0.307 0.000 1.415 89 T HN 0.795 nan 8.240 nan 0.000 0.572 90 H N -1.572 117.578 119.070 0.134 0.000 2.748 90 H HA -0.129 4.427 4.556 -0.000 0.000 0.322 90 H C 0.167 175.578 175.328 0.139 0.000 1.208 90 H CA 0.359 56.485 56.048 0.129 0.000 1.151 90 H CB -2.297 27.544 29.762 0.131 0.000 1.505 90 H HN 0.766 nan 8.280 nan 0.000 0.429 91 M N 3.074 122.758 119.600 0.141 0.000 2.330 91 M HA -0.040 4.440 4.480 -0.000 0.000 0.436 91 M C -1.237 175.011 176.300 -0.088 0.000 1.536 91 M CA 0.056 55.350 55.300 -0.010 0.000 0.842 91 M CB 0.659 33.230 32.600 -0.049 0.000 2.060 91 M HN 0.085 nan 8.290 nan 0.000 0.511 92 P HA 0.132 nan 4.420 nan 0.000 0.257 92 P C -0.867 176.072 177.300 -0.601 0.000 1.281 92 P CA 0.468 63.250 63.100 -0.530 0.000 0.826 92 P CB -0.102 31.053 31.700 -0.909 0.000 1.237 93 F N -0.060 119.845 119.950 -0.075 0.000 2.556 93 F HA 0.625 5.152 4.527 0.000 0.000 0.327 93 F C 0.607 176.615 175.800 0.347 0.000 1.059 93 F CA -0.856 57.222 58.000 0.130 0.000 0.953 93 F CB 1.825 40.942 39.000 0.195 0.000 1.227 93 F HN -0.296 nan 8.300 nan 0.000 0.478 94 Q N 1.577 121.681 119.800 0.507 0.000 2.331 94 Q HA 0.322 4.662 4.340 -0.000 0.000 0.272 94 Q C -1.379 174.631 176.000 0.017 0.000 1.062 94 Q CA -1.001 54.982 55.803 0.301 0.000 0.806 94 Q CB 1.778 30.609 28.738 0.156 0.000 1.312 94 Q HN 0.501 nan 8.270 nan 0.000 0.431 95 K N 1.581 121.775 120.400 -0.343 0.000 2.453 95 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 95 K C 0.600 177.109 176.600 -0.151 0.000 1.045 95 K CA 1.197 57.245 56.287 -0.399 0.000 1.059 95 K CB 0.327 32.542 32.500 -0.475 0.000 0.901 95 K HN 0.974 nan 8.250 nan 0.000 0.475 96 G N 2.264 111.002 108.800 -0.103 0.000 2.213 96 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 96 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 96 G C 0.005 174.895 174.900 -0.017 0.000 0.992 96 G CA -0.475 44.592 45.100 -0.055 0.000 0.632 96 G HN 0.425 nan 8.290 nan 0.000 0.511 97 M N 2.112 121.727 119.600 0.025 0.000 2.336 97 M HA 0.432 4.912 4.480 -0.000 0.000 0.342 97 M C -2.216 174.140 176.300 0.094 0.000 1.128 97 M CA -2.825 52.507 55.300 0.055 0.000 1.016 97 M CB 1.037 33.683 32.600 0.076 0.000 1.665 97 M HN 0.007 nan 8.290 nan 0.000 0.445 98 P HA 0.300 nan 4.420 nan 0.000 0.270 98 P C -1.211 176.129 177.300 0.067 0.000 1.223 98 P CA 0.066 63.130 63.100 -0.061 0.000 0.785 98 P CB 0.301 31.944 31.700 -0.096 0.000 0.923 99 F N -1.774 118.173 119.950 -0.006 0.000 2.645 99 F HA 0.630 5.157 4.527 -0.000 0.000 0.310 99 F C -1.528 174.258 175.800 -0.024 0.000 1.102 99 F CA -1.457 56.560 58.000 0.028 0.000 0.952 99 F CB 1.331 40.467 39.000 0.226 0.000 1.326 99 F HN 0.128 nan 8.300 nan 0.000 0.456 100 D N 2.280 122.805 120.400 0.210 0.000 2.471 100 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 100 D C -1.929 174.489 176.300 0.197 0.000 1.116 100 D CA -0.258 53.805 54.000 0.106 0.000 0.853 100 D CB 1.501 42.313 40.800 0.019 0.000 1.123 100 D HN 0.692 nan 8.370 nan 0.000 0.540 101 L N 5.041 126.428 121.223 0.273 0.000 2.296 101 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 101 L C -1.516 175.318 176.870 -0.060 0.000 1.023 101 L CA -0.880 54.008 54.840 0.080 0.000 0.812 101 L CB 1.106 43.285 42.059 0.200 0.000 1.223 101 L HN 0.634 nan 8.230 nan 0.000 0.421 102 C N 5.759 124.936 119.300 -0.205 0.000 2.396 102 C HA 0.646 5.106 4.460 -0.000 0.000 0.321 102 C C -0.811 174.051 174.990 -0.214 0.000 1.233 102 C CA -0.756 58.208 59.018 -0.091 0.000 1.440 102 C CB -0.061 27.678 27.740 -0.003 0.000 2.110 102 C HN 0.666 nan 8.230 nan 0.000 0.473 103 F N 5.947 125.972 119.950 0.125 0.000 2.411 103 F HA 0.569 5.096 4.527 0.000 0.000 0.352 103 F C -0.008 175.857 175.800 0.109 0.000 1.123 103 F CA -0.679 57.411 58.000 0.150 0.000 1.044 103 F CB 1.318 40.450 39.000 0.220 0.000 1.135 103 F HN 0.386 nan 8.300 nan 0.000 0.461 104 L N 5.044 126.387 121.223 0.199 0.000 2.272 104 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 104 L C -0.816 176.022 176.870 -0.054 0.000 1.032 104 L CA -0.538 54.343 54.840 0.068 0.000 0.810 104 L CB 1.231 43.298 42.059 0.013 0.000 1.205 104 L HN 0.357 nan 8.230 nan 0.000 0.422 105 V N 6.131 125.945 119.914 -0.166 0.000 2.427 105 V HA 0.308 4.428 4.120 -0.000 0.000 0.268 105 V C 0.271 176.120 176.094 -0.410 0.000 1.046 105 V CA -0.256 61.760 62.300 -0.473 0.000 0.970 105 V CB 0.533 32.042 31.823 -0.524 0.000 1.001 105 V HN 0.823 nan 8.190 nan 0.000 0.476 106 Q N 2.638 122.171 119.800 -0.444 0.000 2.378 106 Q HA 0.430 4.770 4.340 -0.000 0.000 0.276 106 Q C 0.947 176.784 176.000 -0.272 0.000 1.083 106 Q CA -0.797 54.829 55.803 -0.295 0.000 0.856 106 Q CB 1.819 30.420 28.738 -0.229 0.000 1.383 106 Q HN 0.602 nan 8.270 nan 0.000 0.458 107 S N 0.119 115.762 115.700 -0.094 0.000 2.383 107 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 107 S C 1.513 176.240 174.600 0.212 0.000 1.030 107 S CA 1.680 59.934 58.200 0.091 0.000 1.002 107 S CB -0.007 63.256 63.200 0.105 0.000 0.829 107 S HN 0.492 nan 8.310 nan 0.000 0.467 108 S N 0.602 116.346 115.700 0.073 0.000 2.492 108 S HA 0.106 4.576 4.470 -0.000 0.000 0.218 108 S C 0.294 174.721 174.600 -0.288 0.000 1.016 108 S CA -0.031 58.225 58.200 0.094 0.000 0.916 108 S CB 0.141 63.427 63.200 0.143 0.000 0.791 108 S HN 0.761 nan 8.310 nan 0.000 0.513 109 D N -0.799 119.184 120.400 -0.695 0.000 2.639 109 D HA 0.232 4.872 4.640 -0.000 0.000 0.271 109 D C -1.464 174.285 176.300 -0.919 0.000 1.254 109 D CA -0.678 52.633 54.000 -1.148 0.000 0.810 109 D CB 0.402 40.396 40.800 -1.342 0.000 1.351 109 D HN 0.024 nan 8.370 nan 0.000 0.427 110 F N 0.522 120.063 119.950 -0.683 0.000 2.410 110 F HA 0.301 4.827 4.527 -0.000 0.000 0.348 110 F C 1.151 176.812 175.800 -0.231 0.000 1.106 110 F CA -0.463 57.351 58.000 -0.310 0.000 1.163 110 F CB 1.496 40.390 39.000 -0.177 0.000 1.129 110 F HN 0.036 nan 8.300 nan 0.000 0.516 111 K N 3.630 124.043 120.400 0.021 0.000 2.240 111 K HA 0.566 4.886 4.320 -0.000 0.000 0.271 111 K C -1.521 175.119 176.600 0.067 0.000 1.018 111 K CA -0.469 55.817 56.287 -0.002 0.000 0.874 111 K CB 1.047 33.517 32.500 -0.050 0.000 1.098 111 K HN 0.491 nan 8.250 nan 0.000 0.458 112 V N 6.336 126.281 119.914 0.052 0.000 2.357 112 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 112 V C -0.080 175.994 176.094 -0.033 0.000 1.018 112 V CA -0.671 61.589 62.300 -0.065 0.000 0.841 112 V CB 1.208 33.009 31.823 -0.037 0.000 0.991 112 V HN 0.834 nan 8.190 nan 0.000 0.437 113 M N 4.772 124.306 119.600 -0.110 0.000 2.336 113 M HA 0.593 5.073 4.480 -0.000 0.000 0.342 113 M C -1.002 175.237 176.300 -0.102 0.000 1.128 113 M CA -0.716 54.553 55.300 -0.050 0.000 1.016 113 M CB 2.145 34.725 32.600 -0.033 0.000 1.665 113 M HN 0.345 nan 8.290 nan 0.000 0.445 114 V N 3.987 123.853 119.914 -0.081 0.000 2.378 114 V HA 0.278 4.398 4.120 -0.000 0.000 0.288 114 V C 0.026 176.046 176.094 -0.123 0.000 1.016 114 V CA -0.775 61.418 62.300 -0.178 0.000 0.840 114 V CB 1.243 32.793 31.823 -0.455 0.000 0.994 114 V HN 1.003 nan 8.190 nan 0.000 0.431 115 N N 4.061 122.722 118.700 -0.065 0.000 2.740 115 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 115 N C 1.160 176.655 175.510 -0.025 0.000 1.062 115 N CA 1.448 54.477 53.050 -0.034 0.000 0.704 115 N CB -1.131 37.325 38.487 -0.053 0.000 0.968 115 N HN 1.554 nan 8.380 nan 0.000 0.547 116 G N -1.341 107.450 108.800 -0.016 0.000 2.162 116 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 116 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 116 G C 0.040 174.938 174.900 -0.004 0.000 0.976 116 G CA 0.556 45.653 45.100 -0.006 0.000 0.655 116 G HN 0.539 nan 8.290 nan 0.000 0.533 117 I N 0.398 120.963 120.570 -0.008 0.000 2.436 117 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 117 I C 0.325 176.464 176.117 0.037 0.000 1.010 117 I CA -1.304 60.002 61.300 0.010 0.000 1.098 117 I CB 1.800 39.802 38.000 0.005 0.000 1.266 117 I HN 0.035 nan 8.210 nan 0.000 0.434 118 L N 6.126 127.376 121.223 0.046 0.000 2.660 118 L HA -0.079 4.261 4.340 -0.000 0.000 0.272 118 L C 0.131 177.088 176.870 0.145 0.000 1.194 118 L CA 1.065 55.946 54.840 0.068 0.000 0.945 118 L CB -0.125 41.958 42.059 0.039 0.000 1.212 118 L HN 0.585 nan 8.230 nan 0.000 0.490 119 F N 5.627 125.578 119.950 0.002 0.000 2.399 119 F HA 0.393 4.920 4.527 -0.000 0.000 0.282 119 F C 0.322 176.181 175.800 0.099 0.000 1.027 119 F CA 0.708 58.734 58.000 0.043 0.000 1.333 119 F CB 0.437 39.467 39.000 0.049 0.000 1.132 119 F HN 0.257 nan 8.300 nan 0.000 0.590 120 V N 0.657 120.515 119.914 -0.093 0.000 3.178 120 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 120 V C -1.695 174.408 176.094 0.016 0.000 1.262 120 V CA -0.616 61.588 62.300 -0.161 0.000 1.030 120 V CB 2.351 33.996 31.823 -0.296 0.000 1.074 120 V HN 0.213 nan 8.190 nan 0.000 0.438 121 Q N 2.571 122.377 119.800 0.011 0.000 2.342 121 Q HA 0.520 4.860 4.340 -0.000 0.000 0.267 121 Q C -2.018 173.978 176.000 -0.006 0.000 1.038 121 Q CA -0.552 55.218 55.803 -0.055 0.000 0.832 121 Q CB 2.931 31.572 28.738 -0.162 0.000 1.323 121 Q HN 0.692 nan 8.270 nan 0.000 0.448 122 Y N 2.157 122.265 120.300 -0.321 0.000 2.332 122 Y HA 0.390 4.940 4.550 -0.000 0.000 0.326 122 Y C -1.457 174.196 175.900 -0.412 0.000 0.978 122 Y CA -1.023 56.877 58.100 -0.334 0.000 1.205 122 Y CB 0.608 38.586 38.460 -0.804 0.000 1.131 122 Y HN 0.552 nan 8.280 nan 0.000 0.462 123 F N 5.125 124.756 119.950 -0.532 0.000 2.484 123 F HA 0.150 4.677 4.527 -0.000 0.000 0.360 123 F C 0.910 176.455 175.800 -0.426 0.000 1.101 123 F CA 0.007 57.745 58.000 -0.437 0.000 1.251 123 F CB 0.406 39.240 39.000 -0.276 0.000 1.132 123 F HN 0.429 nan 8.300 nan 0.000 0.570 124 H N 4.227 123.331 119.070 0.058 0.000 2.964 124 H HA 0.122 4.678 4.556 0.000 0.000 0.328 124 H C 0.703 176.101 175.328 0.117 0.000 1.030 124 H CA 0.426 56.566 56.048 0.154 0.000 1.445 124 H CB 0.744 30.646 29.762 0.234 0.000 1.449 124 H HN 0.664 nan 8.280 nan 0.000 0.581 125 R N 1.688 122.348 120.500 0.266 0.000 2.279 125 R HA 0.144 4.484 4.340 -0.000 0.000 0.195 125 R C 0.419 176.831 176.300 0.186 0.000 0.905 125 R CA 0.232 56.442 56.100 0.184 0.000 1.044 125 R CB 0.813 31.218 30.300 0.173 0.000 1.056 125 R HN 0.398 nan 8.270 nan 0.000 0.535 126 V N -1.532 118.522 119.914 0.233 0.000 3.040 126 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 126 V C -2.854 173.316 176.094 0.127 0.000 1.115 126 V CA -3.237 59.154 62.300 0.153 0.000 0.998 126 V CB 2.032 33.934 31.823 0.132 0.000 1.042 126 V HN -0.173 nan 8.190 nan 0.000 0.433 127 P HA 0.191 nan 4.420 nan 0.000 0.263 127 P C 0.286 177.479 177.300 -0.177 0.000 1.195 127 P CA 0.048 63.073 63.100 -0.124 0.000 0.762 127 P CB 0.010 31.638 31.700 -0.120 0.000 0.799 128 F N 2.260 122.103 119.950 -0.179 0.000 2.407 128 F HA -0.064 4.463 4.527 0.000 0.000 0.299 128 F C 2.065 177.821 175.800 -0.074 0.000 1.097 128 F CA 0.861 58.763 58.000 -0.163 0.000 1.422 128 F CB -1.746 36.940 39.000 -0.524 0.000 1.067 128 F HN 0.431 nan 8.300 nan 0.000 0.539 129 H N 0.212 119.025 119.070 -0.429 0.000 2.489 129 H HA 0.089 4.645 4.556 -0.000 0.000 0.293 129 H C 1.593 176.895 175.328 -0.043 0.000 1.066 129 H CA 1.311 57.253 56.048 -0.176 0.000 1.305 129 H CB -0.608 28.971 29.762 -0.305 0.000 1.386 129 H HN 0.291 nan 8.280 nan 0.000 0.551 130 R N 0.821 120.917 120.500 -0.673 0.000 2.323 130 R HA 0.140 4.480 4.340 -0.000 0.000 0.198 130 R C -0.213 176.020 176.300 -0.112 0.000 0.988 130 R CA 0.233 56.082 56.100 -0.418 0.000 1.041 130 R CB 0.438 30.487 30.300 -0.417 0.000 0.926 130 R HN 0.151 nan 8.270 nan 0.000 0.476 131 V N 3.356 123.277 119.914 0.011 0.000 2.455 131 V HA -0.008 4.112 4.120 -0.000 0.000 0.273 131 V C 0.274 176.433 176.094 0.108 0.000 1.045 131 V CA 0.237 62.609 62.300 0.120 0.000 0.976 131 V CB 1.165 33.166 31.823 0.297 0.000 0.993 131 V HN 0.341 nan 8.190 nan 0.000 0.475 132 D N 1.527 121.952 120.400 0.043 0.000 2.520 132 D HA 0.131 4.771 4.640 -0.000 0.000 0.223 132 D C 0.247 176.532 176.300 -0.025 0.000 1.186 132 D CA -0.062 53.953 54.000 0.024 0.000 0.821 132 D CB 0.639 41.433 40.800 -0.010 0.000 1.072 132 D HN 0.461 nan 8.370 nan 0.000 0.518 133 T N 0.731 115.250 114.554 -0.058 0.000 2.952 133 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 133 T C -0.973 173.661 174.700 -0.109 0.000 1.064 133 T CA -0.651 61.338 62.100 -0.186 0.000 1.008 133 T CB 2.201 70.746 68.868 -0.537 0.000 1.078 133 T HN 0.158 nan 8.240 nan 0.000 0.459 134 I N 1.920 122.433 120.570 -0.095 0.000 2.404 134 I HA 0.706 4.876 4.170 -0.000 0.000 0.293 134 I C -0.510 175.516 176.117 -0.152 0.000 0.992 134 I CA -0.165 61.013 61.300 -0.204 0.000 1.149 134 I CB 1.260 39.176 38.000 -0.140 0.000 1.315 134 I HN 0.560 nan 8.210 nan 0.000 0.446 135 S N 5.503 121.090 115.700 -0.188 0.000 2.513 135 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 135 S C -1.163 173.431 174.600 -0.010 0.000 1.087 135 S CA -0.498 57.657 58.200 -0.075 0.000 1.012 135 S CB 1.628 64.780 63.200 -0.080 0.000 1.044 135 S HN 0.429 nan 8.310 nan 0.000 0.485 136 V N 4.856 124.840 119.914 0.116 0.000 2.638 136 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 136 V C -0.705 175.467 176.094 0.129 0.000 1.052 136 V CA -0.907 61.468 62.300 0.126 0.000 0.885 136 V CB 1.644 33.554 31.823 0.145 0.000 0.999 136 V HN 1.003 nan 8.190 nan 0.000 0.424 137 N N 2.523 121.298 118.700 0.125 0.000 2.732 137 N HA 0.915 5.655 4.740 -0.000 0.000 0.259 137 N C -0.149 175.441 175.510 0.133 0.000 1.402 137 N CA 0.090 53.206 53.050 0.110 0.000 0.829 137 N CB 2.164 40.703 38.487 0.088 0.000 1.495 137 N HN 1.189 nan 8.380 nan 0.000 0.511 138 G N -0.554 108.307 108.800 0.103 0.000 2.451 138 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 138 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 138 G C -0.975 173.980 174.900 0.092 0.000 1.248 138 G CA -0.249 44.917 45.100 0.110 0.000 0.989 138 G HN 0.966 nan 8.290 nan 0.000 0.559 139 S N 0.302 116.073 115.700 0.117 0.000 4.120 139 S HA 0.526 4.996 4.470 -0.000 0.000 0.196 139 S C -0.068 174.522 174.600 -0.018 0.000 1.447 139 S CA 0.465 58.697 58.200 0.052 0.000 0.939 139 S CB 0.309 63.545 63.200 0.059 0.000 1.496 139 S HN 1.616 nan 8.310 nan 0.000 0.460 140 V N 1.659 121.535 119.914 -0.063 0.000 3.048 140 V HA 0.512 4.632 4.120 -0.000 0.000 0.303 140 V C -1.614 174.415 176.094 -0.108 0.000 1.214 140 V CA -0.650 61.551 62.300 -0.164 0.000 0.984 140 V CB 2.493 34.084 31.823 -0.386 0.000 1.054 140 V HN 0.546 nan 8.190 nan 0.000 0.430 141 Q N 3.344 123.065 119.800 -0.132 0.000 2.342 141 Q HA 0.738 5.078 4.340 -0.000 0.000 0.267 141 Q C -1.773 174.113 176.000 -0.191 0.000 1.038 141 Q CA -0.701 55.027 55.803 -0.125 0.000 0.832 141 Q CB 2.160 30.833 28.738 -0.108 0.000 1.323 141 Q HN 0.776 nan 8.270 nan 0.000 0.448 142 L N 1.736 122.853 121.223 -0.177 0.000 2.329 142 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 142 L C 0.505 177.247 176.870 -0.214 0.000 1.014 142 L CA -0.402 54.294 54.840 -0.241 0.000 0.814 142 L CB 1.978 43.903 42.059 -0.224 0.000 1.257 142 L HN 0.741 nan 8.230 nan 0.000 0.424 143 S N 1.228 116.759 115.700 -0.282 0.000 2.371 143 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 143 S C -0.488 174.110 174.600 -0.003 0.000 1.036 143 S CA 0.732 58.841 58.200 -0.151 0.000 0.965 143 S CB 0.170 63.264 63.200 -0.178 0.000 0.845 143 S HN 0.624 nan 8.310 nan 0.000 0.475 144 Y N -1.562 118.651 120.300 -0.144 0.000 2.662 144 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 144 Y C -1.755 174.065 175.900 -0.133 0.000 1.185 144 Y CA -1.526 56.503 58.100 -0.119 0.000 1.074 144 Y CB 0.537 38.948 38.460 -0.081 0.000 1.330 144 Y HN -0.125 nan 8.280 nan 0.000 0.458 145 I N 3.353 123.959 120.570 0.059 0.000 2.382 145 I HA 0.611 4.781 4.170 -0.000 0.000 0.286 145 I C -0.541 175.543 176.117 -0.056 0.000 1.002 145 I CA -0.592 60.693 61.300 -0.026 0.000 1.135 145 I CB 1.911 39.876 38.000 -0.058 0.000 1.288 145 I HN 0.805 nan 8.210 nan 0.000 0.448 146 S N 5.178 120.771 115.700 -0.177 0.000 2.634 146 S HA 0.805 5.275 4.470 -0.000 0.000 0.296 146 S C -0.951 173.308 174.600 -0.568 0.000 1.104 146 S CA -0.721 57.334 58.200 -0.241 0.000 0.920 146 S CB 1.961 65.192 63.200 0.052 0.000 1.111 146 S HN 0.296 nan 8.310 nan 0.000 0.493 147 F N 0.417 120.452 119.950 0.143 0.000 2.565 147 F HA 0.756 5.283 4.527 0.000 0.000 0.313 147 F C 0.273 176.132 175.800 0.097 0.000 1.091 147 F CA -0.416 57.667 58.000 0.139 0.000 0.915 147 F CB 1.576 40.651 39.000 0.126 0.000 1.208 147 F HN 0.727 nan 8.300 nan 0.000 0.453 148 Q N 0.000 119.957 119.800 0.262 0.000 2.315 148 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 148 Q CA 0.000 55.901 55.803 0.163 0.000 1.022 148 Q CB 0.000 28.822 28.738 0.140 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481