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 1v14_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HADKPISQGG EVYDMDNIRV TTPKRHIDIH RG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.607 176.600 0.012 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.712 29.700 0.020 0.000 0.812 3 S N 0.706 116.415 115.700 0.015 0.000 2.357 3 S HA 0.213 4.683 4.470 -0.000 0.000 0.209 3 S C -0.877 173.730 174.600 0.011 0.000 0.981 3 S CA -0.418 57.786 58.200 0.007 0.000 1.106 3 S CB 0.306 63.511 63.200 0.009 0.000 1.266 3 S HN 0.342 nan 8.310 nan 0.000 0.410 4 K N 3.641 124.042 120.400 0.002 0.000 3.319 4 K HA 0.136 4.456 4.320 -0.000 0.000 0.296 4 K C 0.972 177.561 176.600 -0.019 0.000 0.916 4 K CA 0.309 56.602 56.287 0.011 0.000 1.103 4 K CB -0.624 31.880 32.500 0.007 0.000 1.142 4 K HN 0.696 nan 8.250 nan 0.000 0.416 5 R N -1.335 119.151 120.500 -0.022 0.000 2.600 5 R HA 0.309 4.649 4.340 -0.000 0.000 0.392 5 R C -0.067 176.284 176.300 0.085 0.000 1.032 5 R CA -0.284 55.789 56.100 -0.046 0.000 1.139 5 R CB 0.061 30.242 30.300 -0.199 0.000 1.400 5 R HN -0.013 nan 8.270 nan 0.000 0.566 6 N N 0.429 119.191 118.700 0.104 0.000 2.118 6 N HA 0.095 4.835 4.740 -0.000 0.000 0.226 6 N C -0.743 174.847 175.510 0.134 0.000 1.305 6 N CA -0.267 52.861 53.050 0.131 0.000 0.890 6 N CB 1.015 39.556 38.487 0.090 0.000 1.118 6 N HN 0.137 nan 8.380 nan 0.000 0.511 7 K N 2.077 122.559 120.400 0.137 0.000 2.249 7 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 7 K C -2.393 174.330 176.600 0.205 0.000 1.033 7 K CA -1.420 54.948 56.287 0.136 0.000 0.946 7 K CB 0.733 33.299 32.500 0.109 0.000 1.005 7 K HN -0.112 nan 8.250 nan 0.000 0.469 8 P HA 0.084 nan 4.420 nan 0.000 0.270 8 P C -0.503 176.807 177.300 0.016 0.000 1.223 8 P CA -0.237 62.923 63.100 0.100 0.000 0.785 8 P CB 0.808 32.531 31.700 0.039 0.000 0.923 9 G N 0.091 108.727 108.800 -0.272 0.000 2.576 9 G HA2 0.448 4.408 3.960 -0.000 0.000 0.290 9 G HA3 0.448 4.408 3.960 -0.000 0.000 0.290 9 G C -1.799 172.728 174.900 -0.622 0.000 1.442 9 G CA -0.747 44.081 45.100 -0.454 0.000 0.792 9 G HN 0.284 nan 8.290 nan 0.000 0.491 10 K N 0.126 120.326 120.400 -0.334 0.000 2.159 10 K HA 0.640 4.960 4.320 -0.000 0.000 0.266 10 K C 0.110 176.685 176.600 -0.042 0.000 0.975 10 K CA -0.487 55.696 56.287 -0.175 0.000 0.865 10 K CB 2.179 34.624 32.500 -0.092 0.000 1.087 10 K HN 0.654 nan 8.250 nan 0.000 0.446 11 A N 2.701 125.598 122.820 0.129 0.000 2.438 11 A HA 0.166 4.486 4.320 -0.000 0.000 0.280 11 A C 0.517 178.197 177.584 0.160 0.000 1.160 11 A CA -0.193 52.002 52.037 0.264 0.000 0.821 11 A CB -0.438 18.883 19.000 0.534 0.000 1.101 11 A HN 0.791 nan 8.150 nan 0.000 0.515 12 T N 0.759 115.388 114.554 0.125 0.000 2.920 12 T HA 0.830 5.180 4.350 -0.000 0.000 0.292 12 T C 0.796 175.544 174.700 0.079 0.000 1.093 12 T CA -0.022 62.126 62.100 0.080 0.000 0.944 12 T CB 0.472 69.374 68.868 0.057 0.000 1.605 12 T HN 2.449 nan 8.240 nan 0.000 0.590 13 G N 0.079 108.910 108.800 0.052 0.000 2.796 13 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.571 13 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.571 13 G C -0.093 174.829 174.900 0.036 0.000 1.370 13 G CA 0.125 45.251 45.100 0.043 0.000 0.856 13 G HN 0.842 nan 8.290 nan 0.000 0.538 14 K N -0.018 120.396 120.400 0.023 0.000 2.462 14 K HA 0.512 4.832 4.320 -0.000 0.000 0.201 14 K C 1.264 177.863 176.600 -0.002 0.000 1.268 14 K CA 0.819 57.112 56.287 0.010 0.000 0.933 14 K CB 0.995 33.498 32.500 0.004 0.000 1.162 14 K HN 2.301 nan 8.250 nan 0.000 0.527 15 G N 1.606 110.407 108.800 0.001 0.000 2.627 15 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 15 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 15 G C -1.343 173.545 174.900 -0.020 0.000 1.331 15 G CA -0.785 44.304 45.100 -0.017 0.000 0.891 15 G HN -0.040 nan 8.290 nan 0.000 0.539 16 K N 0.250 120.627 120.400 -0.037 0.000 2.557 16 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 16 K C -2.889 173.675 176.600 -0.060 0.000 0.933 16 K CA -1.462 54.807 56.287 -0.031 0.000 0.820 16 K CB 2.557 35.054 32.500 -0.006 0.000 1.330 16 K HN 0.343 nan 8.250 nan 0.000 0.432 17 P HA 0.117 nan 4.420 nan 0.000 0.271 17 P C -0.413 176.845 177.300 -0.069 0.000 1.216 17 P CA -0.442 62.614 63.100 -0.074 0.000 0.771 17 P CB 0.687 32.358 31.700 -0.048 0.000 0.864 18 V N 0.357 120.200 119.914 -0.119 0.000 3.158 18 V HA 0.982 5.102 4.120 -0.000 0.000 0.311 18 V C -0.017 176.034 176.094 -0.072 0.000 1.181 18 V CA -0.861 61.390 62.300 -0.082 0.000 1.054 18 V CB 1.717 33.456 31.823 -0.141 0.000 1.085 18 V HN 0.613 nan 8.190 nan 0.000 0.446 19 G N -0.037 108.780 108.800 0.029 0.000 2.667 19 G HA2 0.504 4.464 3.960 -0.000 0.000 0.310 19 G HA3 0.504 4.464 3.960 -0.000 0.000 0.310 19 G C -0.039 174.953 174.900 0.153 0.000 1.259 19 G CA 0.150 45.283 45.100 0.056 0.000 1.019 19 G HN 1.138 nan 8.290 nan 0.000 0.496 20 D N -1.677 118.807 120.400 0.140 0.000 2.407 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 20 D C 1.170 177.619 176.300 0.248 0.000 1.029 20 D CA 0.768 54.891 54.000 0.206 0.000 0.937 20 D CB 0.300 41.174 40.800 0.123 0.000 0.882 20 D HN 0.225 nan 8.370 nan 0.000 0.531 21 K N -0.196 120.350 120.400 0.242 0.000 2.506 21 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 21 K C 0.765 177.463 176.600 0.164 0.000 1.045 21 K CA -0.395 55.984 56.287 0.154 0.000 1.074 21 K CB -0.063 32.498 32.500 0.103 0.000 0.842 21 K HN 0.291 nan 8.250 nan 0.000 0.514 22 W N -0.201 121.100 121.300 0.002 0.000 2.465 22 W HA -0.036 4.624 4.660 -0.000 0.000 0.268 22 W C 0.247 176.752 176.519 -0.022 0.000 1.242 22 W CA 0.338 57.678 57.345 -0.009 0.000 1.248 22 W CB -0.641 28.809 29.460 -0.017 0.000 1.118 22 W HN -0.031 nan 8.180 nan 0.000 0.587 23 L N 1.416 122.306 121.223 -0.554 0.000 2.612 23 L HA -0.004 4.336 4.340 -0.000 0.000 0.230 23 L C 1.482 178.215 176.870 -0.228 0.000 1.140 23 L CA 0.303 54.759 54.840 -0.640 0.000 0.896 23 L CB -0.388 41.135 42.059 -0.893 0.000 1.065 23 L HN -0.218 nan 8.230 nan 0.000 0.447 24 D N -0.057 120.287 120.400 -0.092 0.000 2.183 24 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 24 D C 1.447 177.754 176.300 0.012 0.000 0.962 24 D CA 0.854 54.850 54.000 -0.007 0.000 0.849 24 D CB 0.137 40.946 40.800 0.016 0.000 0.978 24 D HN 0.205 nan 8.370 nan 0.000 0.488 25 D N 1.029 121.437 120.400 0.013 0.000 2.218 25 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 25 D C 1.965 178.289 176.300 0.040 0.000 0.976 25 D CA 0.842 54.866 54.000 0.040 0.000 0.853 25 D CB -0.274 40.568 40.800 0.070 0.000 0.939 25 D HN 0.115 nan 8.370 nan 0.000 0.481 26 A N 0.514 123.337 122.820 0.006 0.000 1.978 26 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 26 A C 2.278 179.926 177.584 0.105 0.000 1.170 26 A CA 1.868 53.932 52.037 0.045 0.000 0.636 26 A CB -0.862 18.122 19.000 -0.026 0.000 0.810 26 A HN 0.322 nan 8.150 nan 0.000 0.448 27 G N -1.360 107.495 108.800 0.092 0.000 2.880 27 G HA2 0.251 4.211 3.960 -0.000 0.000 0.209 27 G HA3 0.251 4.211 3.960 -0.000 0.000 0.209 27 G C 0.536 175.468 174.900 0.054 0.000 1.157 27 G CA 0.153 45.301 45.100 0.080 0.000 0.779 27 G HN 0.495 nan 8.290 nan 0.000 0.539 28 K N 0.481 120.911 120.400 0.050 0.000 2.328 28 K HA 0.435 4.755 4.320 -0.000 0.000 0.246 28 K C -0.140 176.484 176.600 0.039 0.000 0.955 28 K CA -0.765 55.546 56.287 0.039 0.000 0.817 28 K CB 2.101 34.622 32.500 0.036 0.000 1.208 28 K HN -0.077 nan 8.250 nan 0.000 0.432 29 D N 0.037 120.455 120.400 0.030 0.000 3.608 29 D HA -0.256 4.384 4.640 -0.000 0.000 0.152 29 D C 0.659 176.980 176.300 0.035 0.000 0.971 29 D CA 1.824 55.842 54.000 0.030 0.000 1.072 29 D CB -1.013 39.807 40.800 0.034 0.000 0.507 29 D HN 0.541 nan 8.370 nan 0.000 0.520 30 S N 1.644 117.373 115.700 0.048 0.000 2.561 30 S HA 0.389 4.859 4.470 -0.000 0.000 0.225 30 S C 1.176 175.830 174.600 0.091 0.000 0.977 30 S CA 1.078 59.318 58.200 0.067 0.000 0.926 30 S CB 0.395 63.634 63.200 0.065 0.000 0.769 30 S HN 1.004 nan 8.310 nan 0.000 0.533 31 G N 1.193 110.041 108.800 0.080 0.000 2.760 31 G HA2 0.143 4.103 3.960 -0.000 0.000 0.246 31 G HA3 0.143 4.103 3.960 -0.000 0.000 0.246 31 G C -0.276 174.687 174.900 0.105 0.000 1.359 31 G CA -0.774 44.384 45.100 0.096 0.000 0.861 31 G HN 0.815 nan 8.290 nan 0.000 0.541 32 A N 1.366 124.255 122.820 0.115 0.000 2.322 32 A HA 0.847 5.167 4.320 -0.000 0.000 0.269 32 A C -1.093 176.606 177.584 0.191 0.000 1.094 32 A CA -0.407 51.729 52.037 0.166 0.000 0.807 32 A CB 0.470 19.596 19.000 0.210 0.000 1.047 32 A HN 0.853 nan 8.150 nan 0.000 0.487 33 P HA 0.167 nan 4.420 nan 0.000 0.273 33 P C -0.516 176.867 177.300 0.138 0.000 1.250 33 P CA -0.204 62.971 63.100 0.125 0.000 0.793 33 P CB 0.500 32.243 31.700 0.073 0.000 1.011 34 I N 1.897 122.507 120.570 0.065 0.000 2.396 34 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 34 I C -1.954 174.092 176.117 -0.117 0.000 1.056 34 I CA -2.268 59.028 61.300 -0.006 0.000 1.365 34 I CB -0.054 37.954 38.000 0.013 0.000 1.407 34 I HN 0.131 nan 8.210 nan 0.000 0.509 35 P HA -0.051 nan 4.420 nan 0.000 0.265 35 P C 0.758 177.930 177.300 -0.212 0.000 1.187 35 P CA 0.110 62.993 63.100 -0.362 0.000 0.766 35 P CB 0.609 31.938 31.700 -0.618 0.000 0.820 36 D N 3.888 124.189 120.400 -0.165 0.000 2.183 36 D HA -0.170 4.470 4.640 -0.000 0.000 0.203 36 D C 1.361 177.598 176.300 -0.105 0.000 0.969 36 D CA 1.294 55.231 54.000 -0.105 0.000 0.842 36 D CB -0.107 40.648 40.800 -0.076 0.000 0.957 36 D HN 0.269 nan 8.370 nan 0.000 0.484 37 R N -0.150 120.269 120.500 -0.136 0.000 2.092 37 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 37 R C 2.474 178.704 176.300 -0.117 0.000 1.119 37 R CA 0.591 56.621 56.100 -0.117 0.000 0.970 37 R CB -0.045 30.181 30.300 -0.124 0.000 0.864 37 R HN 0.254 nan 8.270 nan 0.000 0.440 38 I N 0.593 121.066 120.570 -0.162 0.000 2.179 38 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 38 I C 2.450 178.503 176.117 -0.107 0.000 1.088 38 I CA 1.322 62.526 61.300 -0.159 0.000 1.357 38 I CB -1.273 36.587 38.000 -0.234 0.000 1.051 38 I HN 0.131 nan 8.210 nan 0.000 0.409 39 A N 0.341 123.109 122.820 -0.085 0.000 2.019 39 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 39 A C 1.880 179.457 177.584 -0.012 0.000 1.164 39 A CA 1.730 53.751 52.037 -0.026 0.000 0.644 39 A CB -0.537 18.453 19.000 -0.018 0.000 0.805 39 A HN 0.358 nan 8.150 nan 0.000 0.449 40 D N -0.256 120.124 120.400 -0.034 0.000 2.178 40 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 40 D C 1.931 178.220 176.300 -0.018 0.000 0.974 40 D CA 0.856 54.842 54.000 -0.025 0.000 0.841 40 D CB -0.046 40.731 40.800 -0.037 0.000 0.953 40 D HN 0.177 nan 8.370 nan 0.000 0.478 41 K N 0.272 120.656 120.400 -0.027 0.000 2.001 41 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 41 K C 2.122 178.727 176.600 0.009 0.000 1.048 41 K CA 0.597 56.872 56.287 -0.020 0.000 0.932 41 K CB -0.430 32.048 32.500 -0.038 0.000 0.715 41 K HN 0.240 nan 8.250 nan 0.000 0.437 42 L N 0.340 121.587 121.223 0.040 0.000 2.529 42 L HA 0.134 4.474 4.340 -0.000 0.000 0.223 42 L C 1.170 178.132 176.870 0.153 0.000 1.113 42 L CA -0.244 54.675 54.840 0.131 0.000 0.861 42 L CB -0.052 42.125 42.059 0.198 0.000 1.012 42 L HN 0.054 nan 8.230 nan 0.000 0.461 43 R N 1.069 121.626 120.500 0.096 0.000 2.638 43 R HA -0.112 4.228 4.340 -0.000 0.000 0.268 43 R C 0.255 176.578 176.300 0.037 0.000 1.006 43 R CA 0.751 56.898 56.100 0.078 0.000 1.088 43 R CB 0.213 30.541 30.300 0.045 0.000 0.950 43 R HN 0.155 nan 8.270 nan 0.000 0.419 44 D N 0.258 120.675 120.400 0.028 0.000 2.705 44 D HA -0.192 4.448 4.640 -0.000 0.000 0.187 44 D C -0.806 175.456 176.300 -0.062 0.000 1.015 44 D CA 1.555 55.545 54.000 -0.016 0.000 1.030 44 D CB -0.521 40.266 40.800 -0.022 0.000 1.100 44 D HN 0.578 nan 8.370 nan 0.000 0.439 45 K N 0.937 121.295 120.400 -0.071 0.000 2.298 45 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 45 K C 0.427 176.799 176.600 -0.380 0.000 1.032 45 K CA -0.131 56.011 56.287 -0.241 0.000 0.958 45 K CB 1.203 33.528 32.500 -0.292 0.000 0.978 45 K HN 0.178 nan 8.250 nan 0.000 0.472 46 E N 2.373 122.288 120.200 -0.474 0.000 2.283 46 E HA 0.302 4.652 4.350 -0.000 0.000 0.271 46 E C -1.283 174.880 176.600 -0.729 0.000 1.031 46 E CA -0.497 55.640 56.400 -0.438 0.000 0.868 46 E CB 0.633 30.178 29.700 -0.259 0.000 1.094 46 E HN 0.282 nan 8.360 nan 0.000 0.401 47 F N 2.411 122.252 119.950 -0.182 0.000 2.569 47 F HA 0.274 4.801 4.527 -0.000 0.000 0.312 47 F C 0.816 176.591 175.800 -0.041 0.000 1.109 47 F CA -0.910 57.046 58.000 -0.074 0.000 0.919 47 F CB 1.723 40.746 39.000 0.039 0.000 1.211 47 F HN 0.449 nan 8.300 nan 0.000 0.446 48 K N 0.996 121.531 120.400 0.224 0.000 2.057 48 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 48 K C 0.267 177.005 176.600 0.230 0.000 1.050 48 K CA 1.096 57.481 56.287 0.164 0.000 0.935 48 K CB 0.160 32.737 32.500 0.129 0.000 0.715 48 K HN 0.629 nan 8.250 nan 0.000 0.439 49 S N -2.650 113.239 115.700 0.315 0.000 2.596 49 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 49 S C 0.367 175.221 174.600 0.423 0.000 1.155 49 S CA -0.871 57.539 58.200 0.350 0.000 0.827 49 S CB 0.216 63.556 63.200 0.234 0.000 1.130 49 S HN 0.083 nan 8.310 nan 0.000 0.467 50 F N 1.728 121.790 119.950 0.186 0.000 2.192 50 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 50 F C 1.798 177.677 175.800 0.132 0.000 1.079 50 F CA 2.207 60.230 58.000 0.040 0.000 1.303 50 F CB -0.229 38.671 39.000 -0.167 0.000 1.024 50 F HN 0.730 nan 8.300 nan 0.000 0.494 51 D N -0.174 120.371 120.400 0.242 0.000 2.178 51 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 51 D C 1.635 177.970 176.300 0.058 0.000 0.980 51 D CA 1.674 55.771 54.000 0.161 0.000 0.842 51 D CB -0.335 40.569 40.800 0.172 0.000 0.948 51 D HN 0.419 nan 8.370 nan 0.000 0.472 52 D N -0.196 120.256 120.400 0.087 0.000 2.194 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 52 D C 1.852 178.072 176.300 -0.134 0.000 0.964 52 D CA 0.194 54.242 54.000 0.080 0.000 0.846 52 D CB -0.196 40.749 40.800 0.241 0.000 0.962 52 D HN 0.049 nan 8.370 nan 0.000 0.490 53 F N 1.628 121.235 119.950 -0.572 0.000 2.043 53 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 53 F C 2.407 177.733 175.800 -0.789 0.000 1.121 53 F CA 1.982 59.267 58.000 -1.191 0.000 1.199 53 F CB -0.385 37.996 39.000 -1.030 0.000 0.968 53 F HN -0.162 nan 8.300 nan 0.000 0.478 54 R N 0.780 120.913 120.500 -0.612 0.000 2.094 54 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 54 R C 2.492 178.638 176.300 -0.257 0.000 1.137 54 R CA 2.232 58.071 56.100 -0.435 0.000 0.943 54 R CB -0.605 29.644 30.300 -0.085 0.000 0.850 54 R HN 0.356 nan 8.270 nan 0.000 0.433 55 K N -0.244 120.080 120.400 -0.126 0.000 2.044 55 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 55 K C 1.924 178.457 176.600 -0.111 0.000 1.049 55 K CA 1.852 58.105 56.287 -0.058 0.000 0.927 55 K CB -0.254 32.201 32.500 -0.074 0.000 0.713 55 K HN 0.326 nan 8.250 nan 0.000 0.443 56 A N 0.314 123.008 122.820 -0.209 0.000 2.015 56 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 56 A C 2.162 179.558 177.584 -0.313 0.000 1.163 56 A CA 1.364 53.294 52.037 -0.178 0.000 0.646 56 A CB -0.350 18.638 19.000 -0.020 0.000 0.806 56 A HN 0.193 nan 8.150 nan 0.000 0.448 57 V N -2.139 117.425 119.914 -0.585 0.000 2.307 57 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 57 V C 2.200 178.009 176.094 -0.475 0.000 1.045 57 V CA 1.779 63.664 62.300 -0.693 0.000 1.024 57 V CB -0.960 30.227 31.823 -1.061 0.000 0.651 57 V HN 0.833 nan 8.190 nan 0.000 0.449 58 W N 0.123 121.331 121.300 -0.153 0.000 2.467 58 W HA -0.012 4.648 4.660 -0.000 0.000 0.275 58 W C 2.410 178.898 176.519 -0.052 0.000 1.239 58 W CA 0.571 57.880 57.345 -0.060 0.000 1.266 58 W CB -0.096 29.337 29.460 -0.044 0.000 1.112 58 W HN 0.240 nan 8.180 nan 0.000 0.576 59 E N 0.614 120.877 120.200 0.105 0.000 2.031 59 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 59 E C 1.956 178.576 176.600 0.033 0.000 0.994 59 E CA 1.209 57.640 56.400 0.053 0.000 0.800 59 E CB -0.213 29.489 29.700 0.004 0.000 0.752 59 E HN 0.234 nan 8.360 nan 0.000 0.447 60 E N 0.463 120.651 120.200 -0.020 0.000 2.265 60 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 60 E C 2.197 178.790 176.600 -0.012 0.000 0.996 60 E CA 0.567 56.946 56.400 -0.034 0.000 0.832 60 E CB 0.041 29.692 29.700 -0.081 0.000 0.756 60 E HN 0.156 nan 8.360 nan 0.000 0.491 61 V N 1.667 121.602 119.914 0.035 0.000 2.358 61 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 61 V C 2.647 178.816 176.094 0.124 0.000 1.047 61 V CA 1.892 64.258 62.300 0.111 0.000 1.035 61 V CB -0.787 31.207 31.823 0.286 0.000 0.658 61 V HN 0.326 nan 8.190 nan 0.000 0.452 62 S N 0.599 116.374 115.700 0.126 0.000 2.400 62 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 62 S C 1.728 176.366 174.600 0.063 0.000 1.025 62 S CA 1.279 59.539 58.200 0.100 0.000 0.993 62 S CB -0.490 62.763 63.200 0.089 0.000 0.808 62 S HN 0.662 nan 8.310 nan 0.000 0.478 63 K N 1.078 121.503 120.400 0.042 0.000 2.487 63 K HA 0.149 4.469 4.320 -0.000 0.000 0.192 63 K C -0.123 176.485 176.600 0.013 0.000 1.027 63 K CA 0.296 56.596 56.287 0.021 0.000 1.054 63 K CB -0.047 32.457 32.500 0.007 0.000 0.824 63 K HN 0.345 nan 8.250 nan 0.000 0.510 64 D N 0.906 121.319 120.400 0.022 0.000 2.460 64 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 64 D C -2.113 174.204 176.300 0.029 0.000 1.079 64 D CA -2.422 51.583 54.000 0.007 0.000 0.864 64 D CB 1.803 42.589 40.800 -0.023 0.000 1.048 64 D HN -0.204 nan 8.370 nan 0.000 0.523 65 P HA -0.167 nan 4.420 nan 0.000 0.216 65 P C 1.197 178.523 177.300 0.044 0.000 1.157 65 P CA 1.034 64.155 63.100 0.034 0.000 0.880 65 P CB 0.541 32.254 31.700 0.022 0.000 0.791 66 E N -0.564 119.653 120.200 0.028 0.000 2.058 66 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 66 E C 2.163 178.807 176.600 0.074 0.000 0.997 66 E CA 1.082 57.503 56.400 0.035 0.000 0.801 66 E CB -0.938 28.762 29.700 0.000 0.000 0.746 66 E HN 0.307 nan 8.360 nan 0.000 0.450 67 L N 1.104 122.364 121.223 0.061 0.000 2.141 67 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 67 L C 2.318 179.376 176.870 0.313 0.000 1.094 67 L CA 1.400 56.334 54.840 0.158 0.000 0.763 67 L CB -0.277 41.801 42.059 0.033 0.000 0.908 67 L HN 0.106 nan 8.230 nan 0.000 0.437 68 S N -1.397 114.422 115.700 0.198 0.000 2.575 68 S HA -0.038 4.432 4.470 -0.000 0.000 0.215 68 S C 1.651 176.334 174.600 0.139 0.000 0.966 68 S CA -0.054 58.257 58.200 0.184 0.000 0.911 68 S CB 0.125 63.411 63.200 0.145 0.000 0.780 68 S HN 0.271 nan 8.310 nan 0.000 0.514 69 K N 2.607 123.084 120.400 0.128 0.000 2.034 69 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 69 K C 1.161 177.815 176.600 0.090 0.000 1.051 69 K CA 2.111 58.455 56.287 0.096 0.000 0.931 69 K CB -0.358 32.194 32.500 0.087 0.000 0.715 69 K HN 0.284 nan 8.250 nan 0.000 0.446 70 N N 0.404 119.166 118.700 0.102 0.000 2.521 70 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 70 N C -0.498 175.053 175.510 0.069 0.000 1.146 70 N CA 0.378 53.474 53.050 0.077 0.000 0.893 70 N CB -0.023 38.506 38.487 0.070 0.000 0.975 70 N HN 0.193 nan 8.380 nan 0.000 0.451 71 L N 1.563 122.837 121.223 0.084 0.000 2.349 71 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 71 L C 0.544 177.455 176.870 0.068 0.000 1.115 71 L CA -0.917 53.972 54.840 0.082 0.000 0.820 71 L CB 0.417 42.535 42.059 0.099 0.000 1.135 71 L HN 0.143 nan 8.230 nan 0.000 0.445 72 N N 3.513 122.249 118.700 0.059 0.000 2.354 72 N HA 0.161 4.901 4.740 -0.000 0.000 0.246 72 N C -2.169 173.370 175.510 0.049 0.000 1.285 72 N CA -1.661 51.416 53.050 0.045 0.000 0.925 72 N CB -0.177 38.328 38.487 0.030 0.000 1.174 72 N HN 0.188 nan 8.380 nan 0.000 0.478 73 P HA -0.202 nan 4.420 nan 0.000 0.216 73 P C 1.478 178.806 177.300 0.045 0.000 1.153 73 P CA 1.665 64.788 63.100 0.038 0.000 0.858 73 P CB -0.009 31.707 31.700 0.027 0.000 0.789 74 S N -0.967 114.758 115.700 0.041 0.000 2.365 74 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 74 S C 1.954 176.610 174.600 0.092 0.000 1.039 74 S CA 1.816 60.048 58.200 0.055 0.000 1.033 74 S CB -0.999 62.217 63.200 0.028 0.000 0.887 74 S HN 0.056 nan 8.310 nan 0.000 0.447 75 N N 0.863 119.621 118.700 0.096 0.000 2.354 75 N HA 0.086 4.826 4.740 -0.000 0.000 0.179 75 N C 1.673 177.228 175.510 0.075 0.000 1.021 75 N CA 0.622 53.731 53.050 0.100 0.000 0.887 75 N CB -0.236 38.315 38.487 0.107 0.000 0.974 75 N HN 0.483 nan 8.380 nan 0.000 0.437 76 K N 0.430 120.876 120.400 0.077 0.000 2.097 76 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 76 K C 1.948 178.592 176.600 0.073 0.000 1.049 76 K CA 0.688 57.021 56.287 0.078 0.000 0.933 76 K CB -0.045 32.497 32.500 0.070 0.000 0.717 76 K HN 0.051 nan 8.250 nan 0.000 0.442 77 S N 0.817 116.559 115.700 0.071 0.000 2.398 77 S HA -0.191 4.279 4.470 -0.000 0.000 0.220 77 S C 2.013 176.665 174.600 0.087 0.000 1.038 77 S CA 1.684 59.929 58.200 0.075 0.000 1.080 77 S CB -0.369 62.876 63.200 0.075 0.000 1.039 77 S HN 0.278 nan 8.310 nan 0.000 0.419 78 S N 0.922 116.674 115.700 0.087 0.000 2.426 78 S HA -0.237 4.233 4.470 -0.000 0.000 0.259 78 S C 2.114 176.756 174.600 0.070 0.000 1.096 78 S CA 2.101 60.351 58.200 0.083 0.000 1.219 78 S CB -1.092 62.086 63.200 -0.037 0.000 1.124 78 S HN 0.579 nan 8.310 nan 0.000 0.436 79 V N -0.083 119.860 119.914 0.048 0.000 2.594 79 V HA -0.092 4.028 4.120 -0.000 0.000 0.253 79 V C 1.970 178.122 176.094 0.097 0.000 1.069 79 V CA 1.927 64.292 62.300 0.107 0.000 1.082 79 V CB -1.137 30.804 31.823 0.196 0.000 0.680 79 V HN 0.389 nan 8.190 nan 0.000 0.469 80 S N 0.563 116.307 115.700 0.073 0.000 2.383 80 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 80 S C 1.820 176.432 174.600 0.019 0.000 1.026 80 S CA 1.374 59.604 58.200 0.051 0.000 0.981 80 S CB -0.310 62.922 63.200 0.053 0.000 0.818 80 S HN 0.606 nan 8.310 nan 0.000 0.472 81 K N 0.481 120.888 120.400 0.012 0.000 2.426 81 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 81 K C 1.283 177.707 176.600 -0.293 0.000 1.028 81 K CA 0.670 56.904 56.287 -0.088 0.000 1.047 81 K CB -0.205 32.322 32.500 0.045 0.000 0.821 81 K HN 0.465 nan 8.250 nan 0.000 0.513 82 G N 1.370 110.084 108.800 -0.143 0.000 2.137 82 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 82 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 82 G C -0.523 174.285 174.900 -0.153 0.000 1.002 82 G CA -0.163 44.882 45.100 -0.093 0.000 0.702 82 G HN 0.188 nan 8.290 nan 0.000 0.515 83 Y N 0.954 121.226 120.300 -0.046 0.000 2.308 83 Y HA 0.633 5.183 4.550 -0.000 0.000 0.329 83 Y C 1.039 176.629 175.900 -0.517 0.000 1.111 83 Y CA -0.680 57.304 58.100 -0.194 0.000 1.179 83 Y CB 1.633 39.992 38.460 -0.168 0.000 1.201 83 Y HN 0.210 nan 8.280 nan 0.000 0.483 84 S N 5.974 121.332 115.700 -0.569 0.000 2.537 84 S HA 0.207 4.676 4.470 -0.000 0.000 0.286 84 S C -2.353 171.762 174.600 -0.809 0.000 1.299 84 S CA -1.257 56.230 58.200 -1.189 0.000 1.067 84 S CB 0.080 62.853 63.200 -0.710 0.000 0.864 84 S HN 0.392 nan 8.310 nan 0.000 0.494 85 P HA 0.169 nan 4.420 nan 0.000 0.272 85 P C -0.626 176.448 177.300 -0.377 0.000 1.230 85 P CA -0.284 62.591 63.100 -0.376 0.000 0.788 85 P CB 0.211 31.829 31.700 -0.136 0.000 0.949 86 F N 0.198 120.038 119.950 -0.184 0.000 2.443 86 F HA 0.181 4.708 4.527 -0.000 0.000 0.353 86 F C 1.864 177.452 175.800 -0.353 0.000 1.101 86 F CA 0.229 58.080 58.000 -0.249 0.000 1.226 86 F CB 0.344 39.244 39.000 -0.167 0.000 1.140 86 F HN 0.238 nan 8.300 nan 0.000 0.557 87 T N 1.362 115.684 114.554 -0.388 0.000 2.874 87 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 87 T C -2.536 172.072 174.700 -0.153 0.000 0.994 87 T CA -2.111 59.691 62.100 -0.495 0.000 1.015 87 T CB 1.070 69.535 68.868 -0.672 0.000 1.028 87 T HN 0.188 nan 8.240 nan 0.000 0.523 88 P HA 0.130 nan 4.420 nan 0.000 0.267 88 P C 0.527 177.791 177.300 -0.060 0.000 1.201 88 P CA -0.295 62.775 63.100 -0.050 0.000 0.775 88 P CB 0.451 32.139 31.700 -0.020 0.000 0.854 89 K N 3.252 123.621 120.400 -0.051 0.000 2.097 89 K HA -0.156 4.163 4.320 -0.000 0.000 0.205 89 K C 1.365 177.940 176.600 -0.041 0.000 1.050 89 K CA 1.838 58.094 56.287 -0.051 0.000 0.938 89 K CB -0.869 31.599 32.500 -0.053 0.000 0.718 89 K HN 0.457 nan 8.250 nan 0.000 0.442 90 N N -0.032 118.649 118.700 -0.032 0.000 2.520 90 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 90 N C 0.831 176.328 175.510 -0.022 0.000 1.068 90 N CA 0.943 53.979 53.050 -0.023 0.000 0.911 90 N CB -0.109 38.369 38.487 -0.015 0.000 0.961 90 N HN 0.227 nan 8.380 nan 0.000 0.446 91 Q N -0.093 119.687 119.800 -0.033 0.000 2.282 91 Q HA 0.199 4.539 4.340 -0.000 0.000 0.206 91 Q C -0.129 175.838 176.000 -0.055 0.000 0.878 91 Q CA 0.087 55.869 55.803 -0.035 0.000 0.944 91 Q CB 0.576 29.293 28.738 -0.035 0.000 1.100 91 Q HN 0.646 nan 8.270 nan 0.000 0.509 92 Q N 0.089 119.855 119.800 -0.056 0.000 2.212 92 Q HA 0.427 4.767 4.340 -0.000 0.000 0.238 92 Q C -0.524 175.451 176.000 -0.041 0.000 0.955 92 Q CA -0.431 55.338 55.803 -0.057 0.000 0.906 92 Q CB 1.910 30.619 28.738 -0.048 0.000 1.215 92 Q HN -0.149 nan 8.270 nan 0.000 0.478 93 V N 1.832 121.721 119.914 -0.042 0.000 2.340 93 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 93 V C 0.786 176.860 176.094 -0.034 0.000 1.017 93 V CA 0.234 62.513 62.300 -0.034 0.000 0.820 93 V CB 0.149 31.952 31.823 -0.033 0.000 1.028 93 V HN 1.115 nan 8.190 nan 0.000 0.436 94 G N 4.877 113.659 108.800 -0.029 0.000 2.698 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.337 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.337 94 G C 1.164 176.048 174.900 -0.026 0.000 1.196 94 G CA 0.905 45.989 45.100 -0.027 0.000 0.965 94 G HN 1.356 nan 8.290 nan 0.000 0.550 95 G N 0.222 109.005 108.800 -0.028 0.000 2.880 95 G HA2 0.357 4.317 3.960 -0.000 0.000 0.209 95 G HA3 0.357 4.317 3.960 -0.000 0.000 0.209 95 G C 0.886 175.767 174.900 -0.032 0.000 1.157 95 G CA 0.745 45.830 45.100 -0.025 0.000 0.779 95 G HN 0.614 nan 8.290 nan 0.000 0.539 96 R N 0.350 120.823 120.500 -0.045 0.000 2.215 96 R HA 0.450 4.790 4.340 -0.000 0.000 0.336 96 R C 0.217 176.478 176.300 -0.065 0.000 0.996 96 R CA -0.160 55.901 56.100 -0.065 0.000 0.847 96 R CB 0.964 31.213 30.300 -0.085 0.000 1.127 96 R HN 0.089 nan 8.270 nan 0.000 0.465 97 K N 0.955 121.316 120.400 -0.065 0.000 2.481 97 K HA 0.111 4.431 4.320 -0.000 0.000 0.210 97 K C 0.059 176.578 176.600 -0.135 0.000 1.161 97 K CA -0.033 56.234 56.287 -0.034 0.000 1.023 97 K CB 1.311 33.891 32.500 0.135 0.000 0.971 97 K HN 0.327 nan 8.250 nan 0.000 0.577 98 V N -1.403 118.374 119.914 -0.230 0.000 2.667 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.308 98 V C -0.282 175.664 176.094 -0.246 0.000 1.048 98 V CA -1.297 60.787 62.300 -0.360 0.000 0.928 98 V CB 0.580 32.134 31.823 -0.448 0.000 1.004 98 V HN 0.052 nan 8.190 nan 0.000 0.444 99 Y N 1.722 121.941 120.300 -0.136 0.000 2.811 99 Y HA 0.143 4.693 4.550 -0.000 0.000 0.334 99 Y C 1.132 177.111 175.900 0.131 0.000 1.247 99 Y CA 0.648 58.755 58.100 0.012 0.000 1.526 99 Y CB 0.321 38.819 38.460 0.064 0.000 1.284 99 Y HN 0.667 nan 8.280 nan 0.000 0.586 100 E N 4.667 125.069 120.200 0.338 0.000 2.176 100 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 100 E C -1.172 175.663 176.600 0.391 0.000 0.893 100 E CA -0.757 55.818 56.400 0.292 0.000 0.761 100 E CB 1.892 31.655 29.700 0.105 0.000 1.133 100 E HN 0.535 nan 8.360 nan 0.000 0.409 101 L N 3.884 125.357 121.223 0.416 0.000 2.334 101 L HA 0.187 4.527 4.340 -0.000 0.000 0.286 101 L C 0.293 177.389 176.870 0.376 0.000 1.108 101 L CA -0.407 54.676 54.840 0.404 0.000 0.875 101 L CB -0.650 41.687 42.059 0.463 0.000 1.246 101 L HN 0.465 nan 8.230 nan 0.000 0.439 102 H N 2.997 122.210 119.070 0.238 0.000 2.547 102 H HA 0.500 5.056 4.556 -0.000 0.000 0.362 102 H C -0.286 175.082 175.328 0.067 0.000 1.181 102 H CA -0.482 55.663 56.048 0.160 0.000 1.376 102 H CB 1.424 31.248 29.762 0.103 0.000 1.488 102 H HN 0.589 nan 8.280 nan 0.000 0.583 103 A N 4.028 126.446 122.820 -0.671 0.000 2.253 103 A HA 0.161 4.481 4.320 -0.000 0.000 0.316 103 A C 0.995 178.132 177.584 -0.746 0.000 1.327 103 A CA -0.473 51.239 52.037 -0.542 0.000 0.917 103 A CB 0.182 18.964 19.000 -0.363 0.000 1.162 103 A HN 0.946 nan 8.150 nan 0.000 0.535 104 D N 2.132 122.319 120.400 -0.355 0.000 2.095 104 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 104 D C 0.736 176.941 176.300 -0.158 0.000 0.990 104 D CA 1.295 55.189 54.000 -0.176 0.000 0.836 104 D CB 0.128 40.897 40.800 -0.052 0.000 0.979 104 D HN 0.610 nan 8.370 nan 0.000 0.447 105 K N 0.945 121.270 120.400 -0.125 0.000 2.338 105 K HA 0.196 4.516 4.320 -0.000 0.000 0.290 105 K C -2.480 174.040 176.600 -0.133 0.000 1.069 105 K CA -1.558 54.667 56.287 -0.103 0.000 0.941 105 K CB 1.143 33.601 32.500 -0.070 0.000 1.023 105 K HN -0.050 nan 8.250 nan 0.000 0.477 106 P HA -0.026 nan 4.420 nan 0.000 0.269 106 P C 0.526 177.768 177.300 -0.098 0.000 1.209 106 P CA -0.216 62.812 63.100 -0.120 0.000 0.776 106 P CB 0.537 32.187 31.700 -0.084 0.000 0.876 107 I N 1.687 122.195 120.570 -0.104 0.000 2.127 107 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 107 I C 2.359 178.440 176.117 -0.059 0.000 1.075 107 I CA 2.196 63.442 61.300 -0.091 0.000 1.334 107 I CB -1.230 36.703 38.000 -0.111 0.000 1.040 107 I HN 0.403 nan 8.210 nan 0.000 0.405 108 S N 0.801 116.473 115.700 -0.048 0.000 2.393 108 S HA -0.288 4.182 4.470 -0.000 0.000 0.234 108 S C 1.342 175.924 174.600 -0.030 0.000 1.064 108 S CA 1.437 59.618 58.200 -0.031 0.000 1.088 108 S CB -0.933 62.255 63.200 -0.021 0.000 0.939 108 S HN 0.638 nan 8.310 nan 0.000 0.448 109 Q N 1.154 120.932 119.800 -0.037 0.000 2.579 109 Q HA 0.487 4.827 4.340 -0.000 0.000 0.344 109 Q C 1.002 176.981 176.000 -0.035 0.000 0.997 109 Q CA 0.285 56.068 55.803 -0.033 0.000 0.991 109 Q CB -0.263 28.454 28.738 -0.034 0.000 1.279 109 Q HN 0.799 nan 8.270 nan 0.000 0.420 110 G N 0.061 108.840 108.800 -0.034 0.000 2.175 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 110 G C 0.482 175.359 174.900 -0.038 0.000 0.982 110 G CA -0.356 44.726 45.100 -0.030 0.000 0.641 110 G HN 0.743 nan 8.290 nan 0.000 0.527 111 G N 0.408 109.175 108.800 -0.055 0.000 2.202 111 G HA2 0.395 4.355 3.960 -0.000 0.000 0.251 111 G HA3 0.395 4.355 3.960 -0.000 0.000 0.251 111 G C 0.261 175.123 174.900 -0.065 0.000 1.219 111 G CA 0.321 45.378 45.100 -0.071 0.000 0.943 111 G HN 0.577 nan 8.290 nan 0.000 0.465 112 E N 1.135 121.306 120.200 -0.048 0.000 2.415 112 E HA 0.056 4.406 4.350 -0.000 0.000 0.262 112 E C 1.034 177.586 176.600 -0.081 0.000 1.038 112 E CA -0.525 55.856 56.400 -0.031 0.000 0.921 112 E CB 1.370 31.068 29.700 -0.003 0.000 0.950 112 E HN 0.261 nan 8.360 nan 0.000 0.438 113 V N 2.787 122.644 119.914 -0.094 0.000 2.374 113 V HA -0.193 3.927 4.120 -0.000 0.000 0.241 113 V C 1.019 176.890 176.094 -0.372 0.000 1.034 113 V CA 1.254 63.388 62.300 -0.276 0.000 1.037 113 V CB -0.391 31.204 31.823 -0.380 0.000 0.682 113 V HN 0.663 nan 8.190 nan 0.000 0.463 114 Y N 0.069 120.273 120.300 -0.159 0.000 2.495 114 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 114 Y C 0.705 176.470 175.900 -0.225 0.000 1.186 114 Y CA -0.791 57.090 58.100 -0.366 0.000 1.266 114 Y CB -0.278 38.036 38.460 -0.243 0.000 1.101 114 Y HN 0.205 nan 8.280 nan 0.000 0.517 115 D N 0.762 121.147 120.400 -0.026 0.000 2.344 115 D HA 0.051 4.691 4.640 -0.000 0.000 0.253 115 D C 0.934 177.239 176.300 0.007 0.000 1.255 115 D CA 0.194 54.198 54.000 0.007 0.000 0.894 115 D CB 0.633 41.432 40.800 -0.002 0.000 1.067 115 D HN 0.277 nan 8.370 nan 0.000 0.492 116 M N 1.875 121.509 119.600 0.057 0.000 2.394 116 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 116 M C 0.847 177.185 176.300 0.063 0.000 1.073 116 M CA 0.605 55.963 55.300 0.098 0.000 1.111 116 M CB 0.118 32.808 32.600 0.149 0.000 1.401 116 M HN 0.273 nan 8.290 nan 0.000 0.448 117 D N 0.659 121.082 120.400 0.039 0.000 2.183 117 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 117 D C 1.649 177.960 176.300 0.018 0.000 0.969 117 D CA 1.113 55.129 54.000 0.027 0.000 0.842 117 D CB -0.389 40.421 40.800 0.018 0.000 0.957 117 D HN 0.327 nan 8.370 nan 0.000 0.484 118 N N 0.333 119.035 118.700 0.003 0.000 2.142 118 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 118 N C 0.340 175.839 175.510 -0.019 0.000 1.023 118 N CA 0.410 53.446 53.050 -0.023 0.000 0.852 118 N CB 0.048 38.505 38.487 -0.050 0.000 0.998 118 N HN 0.092 nan 8.380 nan 0.000 0.424 119 I N 2.116 122.697 120.570 0.019 0.000 2.533 119 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 119 I C 0.190 176.367 176.117 0.101 0.000 1.109 119 I CA -0.135 61.204 61.300 0.066 0.000 1.412 119 I CB 0.493 38.578 38.000 0.141 0.000 1.396 119 I HN 0.098 nan 8.210 nan 0.000 0.543 120 R N 5.506 126.084 120.500 0.129 0.000 2.711 120 R HA 0.596 4.936 4.340 -0.000 0.000 0.284 120 R C -1.030 175.402 176.300 0.220 0.000 0.968 120 R CA -0.993 55.207 56.100 0.166 0.000 0.924 120 R CB 1.885 32.285 30.300 0.167 0.000 1.162 120 R HN 0.275 nan 8.270 nan 0.000 0.465 121 V N 2.218 122.253 119.914 0.201 0.000 2.432 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 121 V C 0.439 176.649 176.094 0.193 0.000 1.043 121 V CA -0.277 62.145 62.300 0.204 0.000 0.925 121 V CB 1.194 33.092 31.823 0.126 0.000 0.985 121 V HN 0.975 nan 8.190 nan 0.000 0.466 122 T N 0.282 115.000 114.554 0.274 0.000 2.906 122 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 122 T C -0.164 174.740 174.700 0.339 0.000 1.075 122 T CA -0.668 61.587 62.100 0.257 0.000 1.005 122 T CB 1.763 70.752 68.868 0.203 0.000 1.136 122 T HN 0.706 nan 8.240 nan 0.000 0.498 123 T N -0.256 114.457 114.554 0.265 0.000 2.910 123 T HA 0.376 4.726 4.350 -0.000 0.000 0.293 123 T C -1.783 172.960 174.700 0.071 0.000 1.015 123 T CA -1.514 60.659 62.100 0.121 0.000 1.094 123 T CB 0.442 69.344 68.868 0.057 0.000 0.968 123 T HN 0.271 nan 8.240 nan 0.000 0.521 124 P HA -0.245 nan 4.420 nan 0.000 0.219 124 P C 1.511 178.821 177.300 0.017 0.000 1.161 124 P CA 1.621 64.703 63.100 -0.031 0.000 0.909 124 P CB 0.068 31.723 31.700 -0.074 0.000 0.793 125 K N -1.012 119.392 120.400 0.007 0.000 2.097 125 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 125 K C 2.297 178.918 176.600 0.035 0.000 1.049 125 K CA 1.290 57.586 56.287 0.015 0.000 0.933 125 K CB -0.192 32.309 32.500 0.003 0.000 0.717 125 K HN -0.211 nan 8.250 nan 0.000 0.442 126 R N 0.498 121.027 120.500 0.048 0.000 2.073 126 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 126 R C 2.390 178.707 176.300 0.029 0.000 1.120 126 R CA 1.794 57.918 56.100 0.040 0.000 0.967 126 R CB -0.974 29.356 30.300 0.049 0.000 0.862 126 R HN 0.432 nan 8.270 nan 0.000 0.436 127 H N 0.580 119.612 119.070 -0.063 0.000 2.319 127 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 127 H C 1.722 176.991 175.328 -0.099 0.000 1.097 127 H CA 2.052 58.014 56.048 -0.143 0.000 1.285 127 H CB 0.042 29.751 29.762 -0.088 0.000 1.368 127 H HN 0.118 nan 8.280 nan 0.000 0.495 128 I N 1.243 121.941 120.570 0.213 0.000 2.179 128 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 128 I C 2.125 178.290 176.117 0.079 0.000 1.088 128 I CA 1.291 62.673 61.300 0.137 0.000 1.357 128 I CB -0.973 37.064 38.000 0.062 0.000 1.051 128 I HN 0.288 nan 8.210 nan 0.000 0.409 129 D N 0.674 121.099 120.400 0.042 0.000 2.183 129 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 129 D C 2.377 178.681 176.300 0.007 0.000 0.969 129 D CA 0.845 54.860 54.000 0.025 0.000 0.842 129 D CB 0.161 40.971 40.800 0.016 0.000 0.957 129 D HN 0.316 nan 8.370 nan 0.000 0.484 130 I N 0.485 121.032 120.570 -0.040 0.000 2.194 130 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 130 I C 2.361 178.447 176.117 -0.051 0.000 1.093 130 I CA 1.254 62.505 61.300 -0.081 0.000 1.355 130 I CB -0.201 37.667 38.000 -0.221 0.000 1.046 130 I HN 0.060 nan 8.210 nan 0.000 0.413 131 H N 0.524 119.526 119.070 -0.113 0.000 2.333 131 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 131 H C 2.420 177.736 175.328 -0.021 0.000 1.075 131 H CA 1.451 57.465 56.048 -0.056 0.000 1.348 131 H CB 0.196 29.937 29.762 -0.036 0.000 1.393 131 H HN 0.076 nan 8.280 nan 0.000 0.509 132 R N -0.258 120.328 120.500 0.144 0.000 2.177 132 R HA -0.058 4.282 4.340 -0.000 0.000 0.221 132 R C 0.987 177.314 176.300 0.045 0.000 1.110 132 R CA 1.297 57.453 56.100 0.093 0.000 0.875 132 R CB -0.667 29.667 30.300 0.057 0.000 0.810 132 R HN 0.370 nan 8.270 nan 0.000 0.437 133 G N 0.000 108.813 108.800 0.022 0.000 5.446 133 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.103 45.100 0.005 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925