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 2dg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGLE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.036 3.960 0.127 0.000 0.244 1 G C 0.000 174.454 174.900 -0.743 0.000 0.946 1 G CA 0.000 44.316 45.100 -1.307 0.000 0.502 2 V N 1.822 121.465 119.914 -0.452 0.000 2.525 2 V HA 0.812 5.009 4.120 0.127 0.000 0.299 2 V C -0.537 175.501 176.094 -0.093 0.000 1.034 2 V CA 0.525 62.731 62.300 -0.157 0.000 0.863 2 V CB 0.893 32.699 31.823 -0.029 0.000 0.999 2 V HN 0.991 nan 8.190 nan 0.000 0.423 3 Q N 4.706 124.473 119.800 -0.056 0.000 2.257 3 Q HA 0.735 5.151 4.340 0.127 0.000 0.255 3 Q C -1.011 174.993 176.000 0.007 0.000 0.920 3 Q CA -0.411 55.377 55.803 -0.026 0.000 0.927 3 Q CB 1.843 30.567 28.738 -0.025 0.000 1.229 3 Q HN 1.029 nan 8.270 nan 0.000 0.433 4 V N 2.871 122.795 119.914 0.016 0.000 2.409 4 V HA 0.444 4.640 4.120 0.127 0.000 0.291 4 V C -0.483 175.631 176.094 0.034 0.000 1.020 4 V CA -0.642 61.680 62.300 0.035 0.000 0.848 4 V CB 1.485 33.336 31.823 0.047 0.000 0.990 4 V HN 0.990 nan 8.190 nan 0.000 0.430 5 E N 2.421 122.644 120.200 0.037 0.000 2.185 5 E HA 0.383 4.809 4.350 0.127 0.000 0.261 5 E C -0.722 175.901 176.600 0.038 0.000 0.879 5 E CA -0.634 55.786 56.400 0.032 0.000 0.756 5 E CB 1.930 31.645 29.700 0.025 0.000 1.152 5 E HN 0.586 nan 8.360 nan 0.000 0.416 6 T N 3.470 118.046 114.554 0.037 0.000 2.853 6 T HA 0.116 4.542 4.350 0.127 0.000 0.298 6 T C 1.286 176.004 174.700 0.030 0.000 0.978 6 T CA 0.269 62.392 62.100 0.037 0.000 1.152 6 T CB 0.334 69.224 68.868 0.037 0.000 0.914 6 T HN 0.416 nan 8.240 nan 0.000 0.539 7 I N 1.461 122.050 120.570 0.032 0.000 2.628 7 I HA 0.076 4.322 4.170 0.127 0.000 0.255 7 I C 0.990 177.119 176.117 0.020 0.000 1.119 7 I CA 0.528 61.843 61.300 0.025 0.000 1.448 7 I CB 0.340 38.356 38.000 0.027 0.000 1.133 7 I HN 0.410 nan 8.210 nan 0.000 0.438 8 S N 1.162 116.876 115.700 0.023 0.000 2.575 8 S HA 0.397 4.943 4.470 0.127 0.000 0.278 8 S C -2.555 172.055 174.600 0.016 0.000 1.139 8 S CA -0.954 57.257 58.200 0.017 0.000 0.954 8 S CB 2.225 65.435 63.200 0.016 0.000 1.054 8 S HN -0.085 nan 8.310 nan 0.000 0.483 9 P HA 0.274 nan 4.420 nan 0.000 0.275 9 P C 0.273 177.566 177.300 -0.011 0.000 1.228 9 P CA -0.108 62.995 63.100 0.006 0.000 0.786 9 P CB 0.472 32.176 31.700 0.007 0.000 0.927 10 G N 1.599 110.380 108.800 -0.032 0.000 2.509 10 G HA2 0.132 4.168 3.960 0.127 0.000 0.269 10 G HA3 0.132 4.168 3.960 0.127 0.000 0.269 10 G C 0.561 175.415 174.900 -0.078 0.000 1.416 10 G CA -0.237 44.820 45.100 -0.072 0.000 1.052 10 G HN 0.515 nan 8.290 nan 0.000 0.542 11 D N -2.156 118.175 120.400 -0.115 0.000 2.347 11 D HA 0.125 4.841 4.640 0.127 0.000 0.215 11 D C 1.705 177.953 176.300 -0.087 0.000 0.976 11 D CA 1.057 55.003 54.000 -0.090 0.000 0.884 11 D CB -0.375 40.372 40.800 -0.089 0.000 0.915 11 D HN 1.166 nan 8.370 nan 0.000 0.526 12 G N -0.835 107.878 108.800 -0.145 0.000 2.162 12 G HA2 -0.357 3.679 3.960 0.127 0.000 0.260 12 G HA3 -0.357 3.679 3.960 0.127 0.000 0.260 12 G C 1.246 176.153 174.900 0.012 0.000 0.976 12 G CA 0.484 45.552 45.100 -0.053 0.000 0.655 12 G HN 0.438 nan 8.290 nan 0.000 0.533 13 R N -1.602 118.813 120.500 -0.143 0.000 2.551 13 R HA 0.263 4.679 4.340 0.127 0.000 0.202 13 R C 0.877 177.153 176.300 -0.040 0.000 0.861 13 R CA 0.995 57.113 56.100 0.029 0.000 1.018 13 R CB 0.107 30.423 30.300 0.026 0.000 1.435 13 R HN 0.519 nan 8.270 nan 0.000 0.659 14 T N 2.485 116.874 114.554 -0.275 0.000 2.891 14 T HA 0.563 4.989 4.350 0.127 0.000 0.315 14 T C -0.765 173.734 174.700 -0.335 0.000 1.054 14 T CA -0.028 61.960 62.100 -0.187 0.000 0.958 14 T CB -0.342 68.447 68.868 -0.132 0.000 1.008 14 T HN 0.027 nan 8.240 nan 0.000 0.521 15 F N 2.843 122.791 119.950 -0.005 0.000 2.470 15 F HA 0.488 5.056 4.527 0.068 0.000 0.329 15 F C -1.993 173.798 175.800 -0.015 0.000 1.072 15 F CA -2.937 55.060 58.000 -0.004 0.000 0.989 15 F CB 0.634 39.635 39.000 0.001 0.000 1.193 15 F HN 0.261 nan 8.300 nan 0.000 0.481 16 P HA 0.229 nan 4.420 nan 0.000 0.265 16 P C -0.551 176.786 177.300 0.062 0.000 1.193 16 P CA -0.091 63.045 63.100 0.060 0.000 0.765 16 P CB 0.261 31.979 31.700 0.029 0.000 0.823 17 K N 1.330 121.743 120.400 0.022 0.000 2.123 17 K HA 0.764 5.160 4.320 0.127 0.000 0.248 17 K C 0.485 177.082 176.600 -0.004 0.000 0.969 17 K CA -0.437 55.859 56.287 0.014 0.000 0.882 17 K CB 0.093 32.599 32.500 0.009 0.000 1.080 17 K HN 0.626 nan 8.250 nan 0.000 0.441 18 R N -0.189 120.310 120.500 -0.001 0.000 2.538 18 R HA 0.439 4.856 4.340 0.127 0.000 0.282 18 R C 1.585 177.876 176.300 -0.016 0.000 1.009 18 R CA 0.945 57.042 56.100 -0.005 0.000 1.063 18 R CB -1.322 28.977 30.300 -0.002 0.000 0.945 18 R HN 2.514 nan 8.270 nan 0.000 0.414 19 G N 0.314 109.101 108.800 -0.022 0.000 2.159 19 G HA2 -0.268 3.768 3.960 0.127 0.000 0.256 19 G HA3 -0.268 3.768 3.960 0.127 0.000 0.256 19 G C 0.348 175.217 174.900 -0.052 0.000 0.977 19 G CA 0.553 45.635 45.100 -0.030 0.000 0.652 19 G HN 0.977 nan 8.290 nan 0.000 0.531 20 Q N 0.389 120.148 119.800 -0.069 0.000 2.259 20 Q HA 0.547 4.963 4.340 0.127 0.000 0.246 20 Q C -0.109 175.794 176.000 -0.160 0.000 0.920 20 Q CA -0.054 55.692 55.803 -0.094 0.000 0.895 20 Q CB 0.674 29.364 28.738 -0.080 0.000 1.220 20 Q HN 0.192 nan 8.270 nan 0.000 0.439 21 T N 2.630 117.086 114.554 -0.163 0.000 2.729 21 T HA 0.241 4.667 4.350 0.127 0.000 0.296 21 T C -0.650 173.884 174.700 -0.275 0.000 0.928 21 T CA -0.407 61.556 62.100 -0.228 0.000 1.045 21 T CB -0.066 68.706 68.868 -0.160 0.000 0.902 21 T HN 0.546 nan 8.240 nan 0.000 0.500 22 C N 4.373 123.389 119.300 -0.474 0.000 2.347 22 C HA 0.521 5.057 4.460 0.127 0.000 0.353 22 C C 0.582 175.415 174.990 -0.261 0.000 1.273 22 C CA -0.996 57.771 59.018 -0.418 0.000 1.861 22 C CB -0.331 27.011 27.740 -0.663 0.000 2.420 22 C HN 0.627 nan 8.230 nan 0.000 0.542 23 V N 5.375 125.220 119.914 -0.115 0.000 2.347 23 V HA 0.610 4.807 4.120 0.127 0.000 0.280 23 V C 0.115 176.230 176.094 0.035 0.000 1.021 23 V CA -0.152 62.124 62.300 -0.040 0.000 0.847 23 V CB 1.073 32.860 31.823 -0.061 0.000 0.990 23 V HN 0.798 nan 8.190 nan 0.000 0.444 24 V N 1.630 121.627 119.914 0.138 0.000 2.962 24 V HA 0.669 4.865 4.120 0.127 0.000 0.313 24 V C -0.811 175.387 176.094 0.174 0.000 1.099 24 V CA -0.758 61.666 62.300 0.207 0.000 0.971 24 V CB 2.322 34.358 31.823 0.355 0.000 1.028 24 V HN 0.756 nan 8.190 nan 0.000 0.430 25 H N 2.594 121.796 119.070 0.220 0.000 2.458 25 H HA 0.677 5.308 4.556 0.126 0.000 0.330 25 H C -1.177 174.295 175.328 0.239 0.000 1.111 25 H CA 0.072 56.225 56.048 0.175 0.000 1.245 25 H CB 1.701 31.510 29.762 0.079 0.000 1.456 25 H HN 0.931 nan 8.280 nan 0.000 0.488 26 Y N -0.617 119.836 120.300 0.255 0.000 2.562 26 Y HA 0.561 5.186 4.550 0.124 0.000 0.345 26 Y C -1.211 174.741 175.900 0.087 0.000 1.045 26 Y CA -0.898 57.306 58.100 0.173 0.000 1.028 26 Y CB 1.279 39.852 38.460 0.188 0.000 1.297 26 Y HN 0.326 nan 8.280 nan 0.000 0.463 27 T N 2.554 117.178 114.554 0.117 0.000 2.848 27 T HA 0.696 5.123 4.350 0.127 0.000 0.285 27 T C -0.319 174.264 174.700 -0.195 0.000 0.995 27 T CA -0.530 61.508 62.100 -0.103 0.000 0.970 27 T CB 1.375 70.157 68.868 -0.144 0.000 0.976 27 T HN 1.111 nan 8.240 nan 0.000 0.441 28 G N 2.975 111.438 108.800 -0.560 0.000 2.461 28 G HA2 0.737 4.774 3.960 0.127 0.000 0.323 28 G HA3 0.737 4.774 3.960 0.127 0.000 0.323 28 G C -0.660 173.244 174.900 -1.659 0.000 1.229 28 G CA -0.932 43.319 45.100 -1.413 0.000 0.941 28 G HN 0.812 nan 8.290 nan 0.000 0.477 29 M N 1.500 120.442 119.600 -1.097 0.000 2.575 29 M HA 0.614 5.171 4.480 0.127 0.000 0.284 29 M C -1.322 174.987 176.300 0.014 0.000 1.253 29 M CA -0.976 54.019 55.300 -0.509 0.000 0.861 29 M CB 1.820 34.247 32.600 -0.288 0.000 1.733 29 M HN 0.220 nan 8.290 nan 0.000 0.462 30 L N 1.452 122.793 121.223 0.197 0.000 2.439 30 L HA 0.253 4.669 4.340 0.127 0.000 0.269 30 L C 0.586 177.491 176.870 0.058 0.000 1.179 30 L CA -0.107 54.827 54.840 0.156 0.000 0.828 30 L CB 0.383 42.519 42.059 0.129 0.000 1.106 30 L HN 0.797 nan 8.230 nan 0.000 0.467 31 E N 1.558 121.788 120.200 0.050 0.000 2.480 31 E HA 0.032 4.458 4.350 0.127 0.000 0.258 31 E C 0.646 177.257 176.600 0.017 0.000 0.984 31 E CA 0.888 57.303 56.400 0.024 0.000 0.930 31 E CB 0.230 29.945 29.700 0.024 0.000 0.936 31 E HN 0.781 nan 8.360 nan 0.000 0.466 32 D N 1.972 122.375 120.400 0.005 0.000 2.811 32 D HA -0.172 4.544 4.640 0.127 0.000 0.231 32 D C 0.245 176.547 176.300 0.004 0.000 1.157 32 D CA 1.106 55.108 54.000 0.002 0.000 0.716 32 D CB -1.815 38.989 40.800 0.006 0.000 1.077 32 D HN 0.746 nan 8.370 nan 0.000 0.428 33 G N -1.491 107.311 108.800 0.002 0.000 3.000 33 G HA2 0.561 4.598 3.960 0.127 0.000 0.170 33 G HA3 0.561 4.598 3.960 0.127 0.000 0.170 33 G C -0.476 174.425 174.900 0.001 0.000 1.160 33 G CA 0.184 45.289 45.100 0.009 0.000 0.945 33 G HN 0.627 nan 8.290 nan 0.000 0.593 34 K N 1.285 121.700 120.400 0.025 0.000 2.322 34 K HA 0.284 4.680 4.320 0.127 0.000 0.283 34 K C -0.264 176.340 176.600 0.008 0.000 1.042 34 K CA -0.143 56.158 56.287 0.025 0.000 0.958 34 K CB 0.469 33.002 32.500 0.054 0.000 0.984 34 K HN 0.244 nan 8.250 nan 0.000 0.473 35 K N 4.045 124.406 120.400 -0.065 0.000 2.368 35 K HA 0.052 4.448 4.320 0.127 0.000 0.282 35 K C 0.453 176.991 176.600 -0.104 0.000 1.035 35 K CA -0.103 56.069 56.287 -0.192 0.000 0.973 35 K CB 0.325 32.715 32.500 -0.184 0.000 0.957 35 K HN 0.526 nan 8.250 nan 0.000 0.474 36 F N -0.976 118.928 119.950 -0.076 0.000 2.727 36 F HA 0.379 4.980 4.527 0.124 0.000 0.302 36 F C 0.055 175.842 175.800 -0.023 0.000 1.107 36 F CA -0.602 57.370 58.000 -0.046 0.000 1.277 36 F CB 0.595 39.568 39.000 -0.045 0.000 1.079 36 F HN 0.287 nan 8.300 nan 0.000 0.594 37 D N -0.347 119.931 120.400 -0.202 0.000 2.663 37 D HA 0.426 5.142 4.640 0.127 0.000 0.233 37 D C -1.635 174.533 176.300 -0.220 0.000 1.240 37 D CA -0.234 53.738 54.000 -0.047 0.000 0.774 37 D CB 2.355 43.313 40.800 0.263 0.000 1.443 37 D HN -0.030 nan 8.370 nan 0.000 0.441 38 S N 0.382 115.935 115.700 -0.244 0.000 2.649 38 S HA 0.372 4.919 4.470 0.127 0.000 0.274 38 S C 0.561 174.950 174.600 -0.351 0.000 1.176 38 S CA 0.063 58.052 58.200 -0.351 0.000 0.988 38 S CB 0.844 63.912 63.200 -0.220 0.000 1.071 38 S HN 0.402 nan 8.310 nan 0.000 0.478 39 S N 4.688 120.079 115.700 -0.516 0.000 2.496 39 S HA 0.064 4.610 4.470 0.127 0.000 0.224 39 S C 1.573 176.201 174.600 0.047 0.000 0.996 39 S CA -0.062 58.029 58.200 -0.181 0.000 0.927 39 S CB -0.205 62.919 63.200 -0.127 0.000 0.774 39 S HN 0.751 nan 8.310 nan 0.000 0.524 40 R N 1.413 121.842 120.500 -0.119 0.000 2.073 40 R HA 0.035 4.451 4.340 0.127 0.000 0.229 40 R C 1.417 177.621 176.300 -0.160 0.000 1.120 40 R CA 1.442 57.357 56.100 -0.307 0.000 0.967 40 R CB -0.392 29.694 30.300 -0.357 0.000 0.862 40 R HN 0.376 nan 8.270 nan 0.000 0.436 41 D N 0.610 120.939 120.400 -0.118 0.000 2.219 41 D HA -0.117 4.600 4.640 0.127 0.000 0.205 41 D C 1.598 177.875 176.300 -0.039 0.000 0.970 41 D CA 1.067 55.020 54.000 -0.078 0.000 0.851 41 D CB 0.020 40.774 40.800 -0.076 0.000 0.943 41 D HN 0.382 nan 8.370 nan 0.000 0.488 42 R N 0.107 120.596 120.500 -0.018 0.000 2.334 42 R HA 0.115 4.531 4.340 0.127 0.000 0.216 42 R C 0.391 176.718 176.300 0.045 0.000 0.905 42 R CA -0.136 55.973 56.100 0.015 0.000 1.064 42 R CB -0.268 30.047 30.300 0.024 0.000 1.046 42 R HN -0.229 nan 8.270 nan 0.000 0.508 43 N N 1.010 119.745 118.700 0.059 0.000 2.727 43 N HA -0.168 4.648 4.740 0.127 0.000 0.249 43 N C -1.665 173.935 175.510 0.150 0.000 1.048 43 N CA 1.168 54.282 53.050 0.107 0.000 0.714 43 N CB -0.729 37.789 38.487 0.053 0.000 0.959 43 N HN 0.276 nan 8.380 nan 0.000 0.544 44 K N 0.408 120.925 120.400 0.194 0.000 2.690 44 K HA 0.479 4.875 4.320 0.127 0.000 0.243 44 K C -2.791 173.849 176.600 0.068 0.000 0.982 44 K CA -1.371 54.984 56.287 0.113 0.000 0.955 44 K CB 1.431 33.986 32.500 0.092 0.000 1.185 44 K HN 0.104 nan 8.250 nan 0.000 0.467 45 P HA 0.146 nan 4.420 nan 0.000 0.267 45 P C -0.714 176.621 177.300 0.058 0.000 1.200 45 P CA -0.217 62.727 63.100 -0.260 0.000 0.772 45 P CB 0.210 31.746 31.700 -0.274 0.000 0.855 46 F N 3.251 123.222 119.950 0.035 0.000 2.408 46 F HA 0.368 4.959 4.527 0.106 0.000 0.344 46 F C 0.167 176.066 175.800 0.164 0.000 1.112 46 F CA -0.381 57.727 58.000 0.180 0.000 1.096 46 F CB 0.952 40.194 39.000 0.403 0.000 1.129 46 F HN 0.075 nan 8.300 nan 0.000 0.486 47 K N 7.408 127.506 120.400 -0.504 0.000 2.292 47 K HA 0.521 4.917 4.320 0.127 0.000 0.257 47 K C -1.513 174.822 176.600 -0.442 0.000 0.940 47 K CA -0.714 55.365 56.287 -0.348 0.000 0.811 47 K CB 2.137 34.501 32.500 -0.226 0.000 1.120 47 K HN 0.592 nan 8.250 nan 0.000 0.428 48 F N -0.323 119.431 119.950 -0.327 0.000 2.631 48 F HA 0.504 5.077 4.527 0.076 0.000 0.308 48 F C -1.138 174.607 175.800 -0.093 0.000 1.097 48 F CA -1.378 56.498 58.000 -0.206 0.000 0.952 48 F CB 1.374 40.325 39.000 -0.082 0.000 1.307 48 F HN 0.380 nan 8.300 nan 0.000 0.450 49 M N 4.413 123.987 119.600 -0.043 0.000 2.157 49 M HA 0.557 5.114 4.480 0.127 0.000 0.354 49 M C -1.468 174.835 176.300 0.004 0.000 1.170 49 M CA -0.708 54.526 55.300 -0.110 0.000 1.060 49 M CB 1.174 33.747 32.600 -0.044 0.000 1.615 49 M HN 0.731 nan 8.290 nan 0.000 0.460 50 L N 4.134 125.301 121.223 -0.093 0.000 2.439 50 L HA 0.458 4.874 4.340 0.127 0.000 0.269 50 L C 1.365 178.260 176.870 0.043 0.000 1.179 50 L CA 1.050 55.914 54.840 0.040 0.000 0.828 50 L CB 0.256 42.309 42.059 -0.010 0.000 1.106 50 L HN 1.117 nan 8.230 nan 0.000 0.467 51 G N 0.776 109.615 108.800 0.066 0.000 2.136 51 G HA2 -0.249 3.787 3.960 0.127 0.000 0.242 51 G HA3 -0.249 3.787 3.960 0.127 0.000 0.242 51 G C 0.538 175.455 174.900 0.028 0.000 0.989 51 G CA 0.425 45.545 45.100 0.033 0.000 0.682 51 G HN 0.622 nan 8.290 nan 0.000 0.522 52 K N -0.821 119.607 120.400 0.046 0.000 2.469 52 K HA 0.385 4.781 4.320 0.127 0.000 0.204 52 K C 1.048 177.667 176.600 0.031 0.000 1.047 52 K CA 0.531 56.839 56.287 0.035 0.000 1.072 52 K CB 0.520 33.045 32.500 0.040 0.000 0.863 52 K HN 0.688 nan 8.250 nan 0.000 0.530 53 Q N -0.016 119.798 119.800 0.023 0.000 2.457 53 Q HA -0.253 4.163 4.340 0.127 0.000 0.283 53 Q C 0.669 176.667 176.000 -0.003 0.000 1.234 53 Q CA 1.309 57.108 55.803 -0.006 0.000 0.877 53 Q CB -2.123 26.603 28.738 -0.019 0.000 1.250 53 Q HN 0.631 nan 8.270 nan 0.000 0.481 54 E N -0.965 119.254 120.200 0.031 0.000 2.158 54 E HA 0.025 4.451 4.350 0.127 0.000 0.191 54 E C 0.862 177.442 176.600 -0.032 0.000 0.982 54 E CA 1.161 57.584 56.400 0.039 0.000 0.823 54 E CB 0.419 30.192 29.700 0.121 0.000 0.766 54 E HN 0.430 nan 8.360 nan 0.000 0.468 55 V N -1.026 118.804 119.914 -0.140 0.000 3.113 55 V HA 0.392 4.588 4.120 0.127 0.000 0.316 55 V C 0.219 176.139 176.094 -0.290 0.000 1.125 55 V CA -1.490 60.639 62.300 -0.286 0.000 1.026 55 V CB 1.346 32.807 31.823 -0.604 0.000 1.080 55 V HN 0.123 nan 8.190 nan 0.000 0.444 56 I N -0.936 119.412 120.570 -0.371 0.000 2.872 56 I HA 0.242 4.489 4.170 0.127 0.000 0.291 56 I C 1.711 177.647 176.117 -0.302 0.000 1.216 56 I CA -0.011 61.054 61.300 -0.391 0.000 1.424 56 I CB 0.154 37.821 38.000 -0.555 0.000 1.351 56 I HN 0.891 nan 8.210 nan 0.000 0.592 57 R N 4.006 124.350 120.500 -0.260 0.000 2.117 57 R HA -0.148 4.268 4.340 0.127 0.000 0.243 57 R C 2.084 178.340 176.300 -0.074 0.000 1.143 57 R CA 2.033 58.000 56.100 -0.220 0.000 0.968 57 R CB -0.715 29.331 30.300 -0.423 0.000 0.863 57 R HN 1.038 nan 8.270 nan 0.000 0.444 58 G N 0.903 109.702 108.800 -0.001 0.000 2.418 58 G HA2 -0.272 3.764 3.960 0.127 0.000 0.217 58 G HA3 -0.272 3.764 3.960 0.127 0.000 0.217 58 G C 1.327 176.189 174.900 -0.063 0.000 1.158 58 G CA 0.693 45.842 45.100 0.082 0.000 0.771 58 G HN 0.325 nan 8.290 nan 0.000 0.545 59 L N 0.215 121.297 121.223 -0.235 0.000 2.044 59 L HA 0.120 4.536 4.340 0.127 0.000 0.205 59 L C 2.738 179.509 176.870 -0.165 0.000 1.075 59 L CA 2.187 56.832 54.840 -0.324 0.000 0.747 59 L CB -0.339 41.334 42.059 -0.642 0.000 0.903 59 L HN 0.355 nan 8.230 nan 0.000 0.435 60 E N 0.085 120.192 120.200 -0.155 0.000 2.033 60 E HA -0.296 4.130 4.350 0.127 0.000 0.199 60 E C 2.007 178.661 176.600 0.089 0.000 1.011 60 E CA 2.209 58.624 56.400 0.025 0.000 0.815 60 E CB -0.185 29.513 29.700 -0.003 0.000 0.755 60 E HN 0.576 nan 8.360 nan 0.000 0.451 61 E N -0.831 119.402 120.200 0.055 0.000 2.208 61 E HA -0.061 4.365 4.350 0.127 0.000 0.193 61 E C 2.006 178.656 176.600 0.083 0.000 0.988 61 E CA 0.582 57.031 56.400 0.082 0.000 0.828 61 E CB -0.124 29.647 29.700 0.118 0.000 0.763 61 E HN 0.473 nan 8.360 nan 0.000 0.478 62 G N 0.989 109.828 108.800 0.066 0.000 2.404 62 G HA2 -0.214 3.822 3.960 0.127 0.000 0.215 62 G HA3 -0.214 3.822 3.960 0.127 0.000 0.215 62 G C 1.720 176.682 174.900 0.104 0.000 1.174 62 G CA 0.511 45.652 45.100 0.068 0.000 0.780 62 G HN 0.114 nan 8.290 nan 0.000 0.537 63 V N 1.522 121.517 119.914 0.134 0.000 2.427 63 V HA -0.051 4.145 4.120 0.127 0.000 0.248 63 V C 3.281 179.476 176.094 0.168 0.000 1.051 63 V CA 1.745 64.154 62.300 0.183 0.000 1.048 63 V CB -0.609 31.409 31.823 0.325 0.000 0.666 63 V HN 0.458 nan 8.190 nan 0.000 0.456 64 A N 0.642 123.556 122.820 0.157 0.000 2.019 64 A HA -0.248 4.148 4.320 0.127 0.000 0.219 64 A C 2.120 179.803 177.584 0.166 0.000 1.164 64 A CA 1.756 53.875 52.037 0.137 0.000 0.644 64 A CB -0.388 18.671 19.000 0.098 0.000 0.805 64 A HN 0.776 nan 8.150 nan 0.000 0.449 65 Q N -1.475 118.421 119.800 0.160 0.000 2.280 65 Q HA 0.386 4.802 4.340 0.127 0.000 0.201 65 Q C 0.116 176.326 176.000 0.349 0.000 0.890 65 Q CA -0.177 55.731 55.803 0.175 0.000 0.947 65 Q CB -0.089 28.700 28.738 0.085 0.000 1.081 65 Q HN 0.588 nan 8.270 nan 0.000 0.502 66 M N 1.864 121.654 119.600 0.316 0.000 2.363 66 M HA 0.311 4.867 4.480 0.127 0.000 0.343 66 M C -0.291 176.018 176.300 0.016 0.000 1.165 66 M CA -0.725 54.697 55.300 0.203 0.000 1.046 66 M CB 2.133 34.800 32.600 0.112 0.000 1.648 66 M HN 0.157 nan 8.290 nan 0.000 0.452 67 S N 1.184 116.692 115.700 -0.321 0.000 2.672 67 S HA 0.575 5.121 4.470 0.127 0.000 0.276 67 S C -0.138 174.290 174.600 -0.286 0.000 1.207 67 S CA -1.086 56.710 58.200 -0.673 0.000 1.002 67 S CB 1.046 63.668 63.200 -0.962 0.000 0.998 67 S HN 0.475 nan 8.310 nan 0.000 0.542 68 V N 2.274 122.038 119.914 -0.250 0.000 2.557 68 V HA 0.413 4.609 4.120 0.127 0.000 0.301 68 V C 1.680 177.717 176.094 -0.095 0.000 1.026 68 V CA 1.599 63.822 62.300 -0.129 0.000 1.137 68 V CB -0.397 31.361 31.823 -0.107 0.000 0.917 68 V HN 1.492 nan 8.190 nan 0.000 0.484 69 G N 3.306 112.077 108.800 -0.048 0.000 2.234 69 G HA2 -0.259 3.778 3.960 0.127 0.000 0.235 69 G HA3 -0.259 3.778 3.960 0.127 0.000 0.235 69 G C 0.348 175.242 174.900 -0.011 0.000 0.997 69 G CA 0.329 45.415 45.100 -0.024 0.000 0.623 69 G HN 0.748 nan 8.290 nan 0.000 0.514 70 Q N 0.635 120.421 119.800 -0.023 0.000 2.337 70 Q HA 0.502 4.919 4.340 0.127 0.000 0.270 70 Q C 0.334 176.354 176.000 0.034 0.000 1.002 70 Q CA -0.220 55.583 55.803 0.000 0.000 0.888 70 Q CB 0.381 29.115 28.738 -0.008 0.000 1.222 70 Q HN 0.483 nan 8.270 nan 0.000 0.400 71 R N 1.794 122.319 120.500 0.041 0.000 2.534 71 R HA 0.745 5.162 4.340 0.127 0.000 0.301 71 R C -1.906 174.429 176.300 0.058 0.000 0.961 71 R CA -0.283 55.852 56.100 0.059 0.000 0.871 71 R CB 1.641 31.972 30.300 0.051 0.000 1.170 71 R HN 0.661 nan 8.270 nan 0.000 0.446 72 A N 3.567 126.431 122.820 0.074 0.000 2.572 72 A HA 0.359 4.756 4.320 0.127 0.000 0.295 72 A C -1.547 176.085 177.584 0.080 0.000 1.072 72 A CA -0.857 51.222 52.037 0.070 0.000 0.691 72 A CB 1.685 20.729 19.000 0.073 0.000 1.291 72 A HN 0.696 nan 8.150 nan 0.000 0.404 73 K N 1.728 122.167 120.400 0.065 0.000 2.285 73 K HA 0.486 4.883 4.320 0.127 0.000 0.286 73 K C -1.507 175.140 176.600 0.078 0.000 1.072 73 K CA -0.373 55.955 56.287 0.069 0.000 0.913 73 K CB 0.139 32.665 32.500 0.043 0.000 1.067 73 K HN 0.475 nan 8.250 nan 0.000 0.479 74 L N 4.150 125.442 121.223 0.115 0.000 2.265 74 L HA 0.250 4.666 4.340 0.127 0.000 0.289 74 L C -0.198 176.747 176.870 0.124 0.000 1.033 74 L CA 0.004 54.912 54.840 0.113 0.000 0.814 74 L CB 1.723 43.859 42.059 0.128 0.000 1.203 74 L HN 0.564 nan 8.230 nan 0.000 0.423 75 T N 5.240 119.837 114.554 0.072 0.000 2.753 75 T HA 0.566 4.992 4.350 0.127 0.000 0.297 75 T C 0.154 174.879 174.700 0.041 0.000 0.981 75 T CA -0.091 62.045 62.100 0.059 0.000 0.956 75 T CB 0.081 68.964 68.868 0.025 0.000 0.936 75 T HN 0.239 nan 8.240 nan 0.000 0.463 76 I N 3.575 124.194 120.570 0.081 0.000 2.330 76 I HA 0.257 4.504 4.170 0.127 0.000 0.289 76 I C 0.967 177.101 176.117 0.030 0.000 1.001 76 I CA -0.775 60.560 61.300 0.059 0.000 1.193 76 I CB 1.355 39.427 38.000 0.120 0.000 1.345 76 I HN 0.605 nan 8.210 nan 0.000 0.461 77 S N 5.990 121.670 115.700 -0.033 0.000 2.573 77 S HA 0.200 4.746 4.470 0.127 0.000 0.277 77 S C -1.831 172.767 174.600 -0.004 0.000 1.346 77 S CA -0.905 57.266 58.200 -0.049 0.000 1.034 77 S CB 0.634 63.779 63.200 -0.091 0.000 0.879 77 S HN 0.391 nan 8.310 nan 0.000 0.528 78 P HA -0.169 nan 4.420 nan 0.000 0.216 78 P C 1.126 178.451 177.300 0.041 0.000 1.150 78 P CA 1.601 64.678 63.100 -0.038 0.000 0.843 78 P CB -0.159 31.437 31.700 -0.173 0.000 0.787 79 D N -1.983 118.470 120.400 0.089 0.000 2.264 79 D HA -0.187 4.529 4.640 0.127 0.000 0.208 79 D C 1.064 177.459 176.300 0.158 0.000 0.966 79 D CA 1.221 55.301 54.000 0.134 0.000 0.864 79 D CB -1.118 39.786 40.800 0.173 0.000 0.933 79 D HN 0.218 nan 8.370 nan 0.000 0.499 80 Y N 0.341 120.598 120.300 -0.071 0.000 2.468 80 Y HA 0.544 5.164 4.550 0.117 0.000 0.268 80 Y C 1.551 177.350 175.900 -0.168 0.000 1.177 80 Y CA -0.352 57.687 58.100 -0.101 0.000 1.265 80 Y CB 0.390 38.804 38.460 -0.077 0.000 1.103 80 Y HN 0.175 nan 8.280 nan 0.000 0.522 81 A N -1.485 121.300 122.820 -0.058 0.000 2.834 81 A HA 0.334 4.730 4.320 0.127 0.000 0.205 81 A C 0.049 177.380 177.584 -0.422 0.000 1.761 81 A CA -0.073 51.806 52.037 -0.263 0.000 1.709 81 A CB -0.221 18.746 19.000 -0.056 0.000 1.488 81 A HN 0.112 nan 8.150 nan 0.000 0.457 82 Y N 0.813 121.121 120.300 0.014 0.000 2.507 82 Y HA 0.423 5.051 4.550 0.130 0.000 0.254 82 Y C 1.677 177.592 175.900 0.025 0.000 1.171 82 Y CA 0.153 58.262 58.100 0.015 0.000 1.238 82 Y CB -0.072 38.401 38.460 0.021 0.000 1.148 82 Y HN 0.983 nan 8.280 nan 0.000 0.525 83 G N 1.348 110.219 108.800 0.118 0.000 2.578 83 G HA2 -0.336 3.700 3.960 0.127 0.000 0.275 83 G HA3 -0.336 3.700 3.960 0.127 0.000 0.275 83 G C 1.282 176.259 174.900 0.129 0.000 1.271 83 G CA 0.277 45.439 45.100 0.103 0.000 0.941 83 G HN 0.551 nan 8.290 nan 0.000 0.564 84 A N -1.929 120.960 122.820 0.115 0.000 2.119 84 A HA 0.280 4.676 4.320 0.127 0.000 0.217 84 A C 2.474 180.105 177.584 0.079 0.000 1.153 84 A CA 2.660 54.760 52.037 0.105 0.000 0.692 84 A CB -0.528 18.518 19.000 0.076 0.000 0.799 84 A HN 1.167 nan 8.150 nan 0.000 0.458 85 T N -0.647 113.953 114.554 0.078 0.000 2.937 85 T HA 0.389 4.815 4.350 0.127 0.000 0.260 85 T C 1.300 176.032 174.700 0.053 0.000 1.051 85 T CA 1.087 63.221 62.100 0.057 0.000 1.141 85 T CB -0.476 68.427 68.868 0.057 0.000 0.879 85 T HN 1.470 nan 8.240 nan 0.000 0.459 86 G N 0.945 109.804 108.800 0.099 0.000 2.782 86 G HA2 -0.209 3.827 3.960 0.127 0.000 0.228 86 G HA3 -0.209 3.827 3.960 0.127 0.000 0.228 86 G C -0.629 174.275 174.900 0.006 0.000 1.372 86 G CA -0.331 44.812 45.100 0.073 0.000 0.862 86 G HN 0.738 nan 8.290 nan 0.000 0.547 87 H N 1.218 120.102 119.070 -0.310 0.000 2.541 87 H HA 0.596 5.231 4.556 0.131 0.000 0.316 87 H C -2.160 173.012 175.328 -0.260 0.000 1.043 87 H CA -1.600 54.187 56.048 -0.434 0.000 1.232 87 H CB 1.240 30.435 29.762 -0.944 0.000 1.406 87 H HN 0.386 nan 8.280 nan 0.000 0.469 88 P HA 0.014 nan 4.420 nan 0.000 0.258 88 P C 0.852 177.974 177.300 -0.296 0.000 1.172 88 P CA 1.874 64.765 63.100 -0.348 0.000 0.762 88 P CB 0.505 32.010 31.700 -0.325 0.000 0.764 89 G N 2.707 111.411 108.800 -0.160 0.000 2.253 89 G HA2 -0.305 3.731 3.960 0.127 0.000 0.251 89 G HA3 -0.305 3.731 3.960 0.127 0.000 0.251 89 G C 0.714 175.573 174.900 -0.068 0.000 0.998 89 G CA 0.392 45.433 45.100 -0.097 0.000 0.621 89 G HN 0.510 nan 8.290 nan 0.000 0.524 90 I N -0.430 120.090 120.570 -0.084 0.000 3.878 90 I HA 0.341 4.587 4.170 0.127 0.000 0.273 90 I C 0.203 176.215 176.117 -0.176 0.000 1.165 90 I CA -0.041 61.206 61.300 -0.089 0.000 1.360 90 I CB 0.293 38.260 38.000 -0.055 0.000 1.539 90 I HN -0.073 nan 8.210 nan 0.000 0.447 91 I N 3.416 123.853 120.570 -0.221 0.000 2.330 91 I HA 0.366 4.613 4.170 0.127 0.000 0.289 91 I C -2.478 173.573 176.117 -0.109 0.000 1.001 91 I CA -2.502 58.656 61.300 -0.236 0.000 1.193 91 I CB 0.387 38.159 38.000 -0.380 0.000 1.345 91 I HN -0.212 nan 8.210 nan 0.000 0.461 92 P HA 0.240 nan 4.420 nan 0.000 0.272 92 P C -2.509 174.811 177.300 0.033 0.000 1.230 92 P CA -1.277 61.819 63.100 -0.006 0.000 0.788 92 P CB -0.292 31.416 31.700 0.013 0.000 0.949 93 P HA -0.134 nan 4.420 nan 0.000 0.263 93 P C 0.368 177.767 177.300 0.165 0.000 1.175 93 P CA 1.063 64.220 63.100 0.095 0.000 0.761 93 P CB -0.233 31.511 31.700 0.073 0.000 0.794 94 H N 0.119 119.220 119.070 0.052 0.000 2.862 94 H HA -0.223 4.411 4.556 0.130 0.000 0.290 94 H C -0.668 174.694 175.328 0.057 0.000 1.211 94 H CA 0.348 56.427 56.048 0.052 0.000 1.140 94 H CB -1.003 28.781 29.762 0.037 0.000 1.341 94 H HN 0.527 nan 8.280 nan 0.000 0.392 95 A N 1.633 124.464 122.820 0.018 0.000 2.309 95 A HA 0.434 4.831 4.320 0.127 0.000 0.290 95 A C 0.598 178.174 177.584 -0.013 0.000 1.206 95 A CA 0.139 52.183 52.037 0.012 0.000 0.850 95 A CB 0.379 19.408 19.000 0.048 0.000 1.118 95 A HN 0.360 nan 8.150 nan 0.000 0.523 96 T N 3.986 118.520 114.554 -0.034 0.000 2.814 96 T HA 0.428 4.855 4.350 0.127 0.000 0.297 96 T C 0.056 174.798 174.700 0.070 0.000 0.956 96 T CA 0.348 62.446 62.100 -0.002 0.000 1.123 96 T CB -0.083 68.770 68.868 -0.025 0.000 0.902 96 T HN 0.434 nan 8.240 nan 0.000 0.528 97 L N 3.221 124.520 121.223 0.128 0.000 2.331 97 L HA 0.687 5.103 4.340 0.127 0.000 0.275 97 L C -0.474 176.492 176.870 0.161 0.000 1.022 97 L CA -1.216 53.742 54.840 0.197 0.000 0.812 97 L CB 1.777 44.070 42.059 0.389 0.000 1.257 97 L HN 0.297 nan 8.230 nan 0.000 0.435 98 V N 2.394 122.330 119.914 0.038 0.000 2.378 98 V HA 0.421 4.617 4.120 0.127 0.000 0.288 98 V C -0.765 175.240 176.094 -0.149 0.000 1.016 98 V CA -0.369 61.938 62.300 0.011 0.000 0.840 98 V CB 1.413 33.221 31.823 -0.026 0.000 0.994 98 V HN 0.375 nan 8.190 nan 0.000 0.431 99 F N 2.466 122.430 119.950 0.024 0.000 2.444 99 F HA 0.453 5.065 4.527 0.141 0.000 0.342 99 F C 0.254 176.073 175.800 0.032 0.000 1.121 99 F CA -0.699 57.316 58.000 0.024 0.000 0.997 99 F CB 1.649 40.663 39.000 0.023 0.000 1.130 99 F HN 0.429 nan 8.300 nan 0.000 0.454 100 D N 3.911 124.412 120.400 0.167 0.000 2.380 100 D HA 0.363 5.079 4.640 0.127 0.000 0.230 100 D C -1.116 175.304 176.300 0.198 0.000 1.154 100 D CA 0.031 54.108 54.000 0.129 0.000 0.859 100 D CB 0.954 41.782 40.800 0.046 0.000 1.045 100 D HN 0.189 nan 8.370 nan 0.000 0.495 101 V N 4.122 124.152 119.914 0.194 0.000 2.495 101 V HA 0.364 4.560 4.120 0.127 0.000 0.298 101 V C 0.076 176.271 176.094 0.169 0.000 1.031 101 V CA -0.919 61.513 62.300 0.218 0.000 0.871 101 V CB 1.802 33.743 31.823 0.197 0.000 0.988 101 V HN 0.493 nan 8.190 nan 0.000 0.432 102 E N 3.470 123.784 120.200 0.189 0.000 2.165 102 E HA 0.447 4.873 4.350 0.127 0.000 0.266 102 E C -1.358 175.328 176.600 0.143 0.000 0.889 102 E CA -0.937 55.551 56.400 0.147 0.000 0.756 102 E CB 1.821 31.609 29.700 0.147 0.000 1.131 102 E HN 0.583 nan 8.360 nan 0.000 0.411 103 L N 6.687 127.968 121.223 0.096 0.000 2.312 103 L HA 0.189 4.605 4.340 0.127 0.000 0.287 103 L C 0.100 176.991 176.870 0.037 0.000 1.091 103 L CA 0.396 55.276 54.840 0.067 0.000 0.846 103 L CB 0.221 42.303 42.059 0.038 0.000 1.219 103 L HN 0.835 nan 8.230 nan 0.000 0.439 104 L N 4.348 125.594 121.223 0.038 0.000 2.049 104 L HA 0.068 4.485 4.340 0.127 0.000 0.203 104 L C 0.772 177.638 176.870 -0.007 0.000 1.074 104 L CA 0.931 55.784 54.840 0.022 0.000 0.749 104 L CB -0.357 41.712 42.059 0.017 0.000 0.907 104 L HN 0.679 nan 8.230 nan 0.000 0.439 105 K N -0.851 119.535 120.400 -0.024 0.000 2.578 105 K HA 0.559 4.955 4.320 0.127 0.000 0.287 105 K C -1.530 175.035 176.600 -0.059 0.000 1.010 105 K CA -0.825 55.439 56.287 -0.039 0.000 0.889 105 K CB 1.698 34.176 32.500 -0.035 0.000 1.514 105 K HN -0.147 nan 8.250 nan 0.000 0.424 106 L N 1.491 122.677 121.223 -0.062 0.000 2.341 106 L HA 0.527 4.943 4.340 0.127 0.000 0.278 106 L C -0.416 176.413 176.870 -0.068 0.000 1.005 106 L CA -0.460 54.334 54.840 -0.076 0.000 0.818 106 L CB 1.784 43.803 42.059 -0.067 0.000 1.259 106 L HN 0.902 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.152 120.200 -0.081 0.000 2.725 107 E HA 0.000 4.426 4.350 0.127 0.000 0.291 107 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440