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 3lh2_1_O DATA FIRST_RESID 0 DATA SEQUENCE AEIVLTQSPG TQSLSPGERA TLScRASQSV GNNKLAWYQQ RPGQAPRLLI DATA SEQUENCE YGASSRPSGV ADRFSGSGSG TDFTLTISRL EPEDFAVYYc QQYGQSLSTF DATA SEQUENCE GQGTKVEVKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 0.000 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 E N 1.297 121.498 120.200 0.003 0.000 1.861 1 E HA 0.410 4.759 4.350 -0.002 0.000 0.263 1 E C -0.602 176.000 176.600 0.004 0.000 1.137 1 E CA -0.305 56.098 56.400 0.004 0.000 0.944 1 E CB -0.253 29.452 29.700 0.009 0.000 1.092 1 E HN 0.440 nan 8.360 nan 0.000 0.420 2 I N 4.248 124.816 120.570 -0.002 0.000 2.742 2 I HA -0.084 4.085 4.170 -0.002 0.000 0.287 2 I C -0.052 176.067 176.117 0.004 0.000 1.186 2 I CA 0.012 61.312 61.300 -0.001 0.000 1.417 2 I CB 0.430 38.421 38.000 -0.014 0.000 1.377 2 I HN 0.219 nan 8.210 nan 0.000 0.556 3 V N 8.268 128.192 119.914 0.016 0.000 2.432 3 V HA 0.269 4.388 4.120 -0.002 0.000 0.275 3 V C 0.223 176.335 176.094 0.030 0.000 1.043 3 V CA -0.491 61.825 62.300 0.027 0.000 0.925 3 V CB 1.228 33.070 31.823 0.032 0.000 0.985 3 V HN 0.444 nan 8.190 nan 0.000 0.466 4 L N 4.721 125.964 121.223 0.034 0.000 2.280 4 L HA 0.463 4.802 4.340 -0.002 0.000 0.287 4 L C 0.146 177.053 176.870 0.062 0.000 1.023 4 L CA -0.121 54.740 54.840 0.034 0.000 0.819 4 L CB 1.636 43.692 42.059 -0.006 0.000 1.212 4 L HN 0.614 nan 8.230 nan 0.000 0.420 5 T N 2.799 117.396 114.554 0.071 0.000 2.743 5 T HA 0.326 4.675 4.350 -0.002 0.000 0.292 5 T C -0.188 174.573 174.700 0.102 0.000 0.972 5 T CA -0.511 61.638 62.100 0.082 0.000 0.967 5 T CB 1.057 69.968 68.868 0.071 0.000 0.926 5 T HN 0.470 nan 8.240 nan 0.000 0.459 6 Q N 2.090 121.959 119.800 0.114 0.000 2.241 6 Q HA 0.624 4.962 4.340 -0.002 0.000 0.254 6 Q C -0.302 175.772 176.000 0.123 0.000 0.917 6 Q CA -0.681 55.209 55.803 0.146 0.000 0.919 6 Q CB 1.355 30.193 28.738 0.166 0.000 1.237 6 Q HN 0.813 nan 8.270 nan 0.000 0.434 7 S N 1.420 117.198 115.700 0.130 0.000 2.564 7 S HA 0.696 5.164 4.470 -0.002 0.000 0.274 7 S C -2.826 171.825 174.600 0.086 0.000 1.124 7 S CA -1.645 56.611 58.200 0.094 0.000 0.869 7 S CB 1.764 65.009 63.200 0.075 0.000 1.105 7 S HN 0.260 nan 8.310 nan 0.000 0.472 8 P HA 0.315 nan 4.420 nan 0.000 0.275 8 P C 1.150 178.487 177.300 0.061 0.000 1.266 8 P CA -0.321 62.811 63.100 0.052 0.000 0.793 8 P CB 0.095 31.817 31.700 0.037 0.000 1.074 9 G N -0.379 108.455 108.800 0.056 0.000 2.434 9 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.214 9 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.214 9 G C -0.195 174.737 174.900 0.055 0.000 1.202 9 G CA 0.915 46.049 45.100 0.056 0.000 0.788 9 G HN 0.553 nan 8.290 nan 0.000 0.539 10 T N 0.521 115.106 114.554 0.051 0.000 2.886 10 T HA 0.569 4.918 4.350 -0.002 0.000 0.292 10 T C -1.198 173.534 174.700 0.053 0.000 1.012 10 T CA -0.614 61.520 62.100 0.057 0.000 0.982 10 T CB 2.189 71.089 68.868 0.054 0.000 1.018 10 T HN 0.417 nan 8.240 nan 0.000 0.451 11 Q N 0.635 120.472 119.800 0.061 0.000 2.379 11 Q HA 0.644 4.982 4.340 -0.002 0.000 0.278 11 Q C -1.345 174.705 176.000 0.084 0.000 1.068 11 Q CA -0.995 54.841 55.803 0.055 0.000 0.816 11 Q CB 1.810 30.567 28.738 0.032 0.000 1.387 11 Q HN 0.651 nan 8.270 nan 0.000 0.413 12 S N 2.600 118.349 115.700 0.082 0.000 2.451 12 S HA 0.849 5.318 4.470 -0.002 0.000 0.301 12 S C -0.241 174.431 174.600 0.120 0.000 1.116 12 S CA -0.600 57.670 58.200 0.117 0.000 1.093 12 S CB 0.790 64.038 63.200 0.079 0.000 1.017 12 S HN 0.587 nan 8.310 nan 0.000 0.482 13 L N 1.510 122.858 121.223 0.209 0.000 2.341 13 L HA 0.600 4.939 4.340 -0.002 0.000 0.254 13 L C -0.052 176.984 176.870 0.277 0.000 1.040 13 L CA -0.989 53.956 54.840 0.175 0.000 0.837 13 L CB 2.361 44.473 42.059 0.088 0.000 1.425 13 L HN 0.615 nan 8.230 nan 0.000 0.414 14 S N 0.358 116.168 115.700 0.184 0.000 2.616 14 S HA 0.433 4.902 4.470 -0.002 0.000 0.277 14 S C -2.486 172.267 174.600 0.254 0.000 1.234 14 S CA -1.080 57.233 58.200 0.188 0.000 1.028 14 S CB 1.295 64.546 63.200 0.086 0.000 0.988 14 S HN 0.308 nan 8.310 nan 0.000 0.522 15 P HA 0.136 nan 4.420 nan 0.000 0.261 15 P C 0.942 178.294 177.300 0.088 0.000 1.173 15 P CA 1.188 64.416 63.100 0.214 0.000 0.760 15 P CB 0.092 31.890 31.700 0.163 0.000 0.783 16 G N 1.983 110.804 108.800 0.035 0.000 2.284 16 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.230 16 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.230 16 G C 0.259 175.142 174.900 -0.028 0.000 1.021 16 G CA -0.255 44.842 45.100 -0.004 0.000 0.619 16 G HN 0.539 nan 8.290 nan 0.000 0.510 17 E N 0.503 120.693 120.200 -0.016 0.000 2.391 17 E HA 0.445 4.794 4.350 -0.002 0.000 0.255 17 E C 0.640 177.193 176.600 -0.079 0.000 1.187 17 E CA -0.478 55.902 56.400 -0.034 0.000 0.941 17 E CB 0.540 30.234 29.700 -0.009 0.000 1.010 17 E HN 0.425 nan 8.360 nan 0.000 0.458 18 R N 0.347 120.798 120.500 -0.081 0.000 2.312 18 R HA 0.498 4.837 4.340 -0.002 0.000 0.311 18 R C -1.418 174.807 176.300 -0.125 0.000 1.004 18 R CA -0.338 55.695 56.100 -0.112 0.000 0.902 18 R CB 1.060 31.303 30.300 -0.094 0.000 1.073 18 R HN 0.447 nan 8.270 nan 0.000 0.457 19 A N 3.056 125.772 122.820 -0.174 0.000 2.318 19 A HA 0.482 4.801 4.320 -0.002 0.000 0.324 19 A C -0.929 176.535 177.584 -0.201 0.000 1.170 19 A CA -0.593 51.329 52.037 -0.192 0.000 0.810 19 A CB 1.653 20.494 19.000 -0.266 0.000 1.198 19 A HN 0.734 nan 8.150 nan 0.000 0.484 20 T N 3.581 118.038 114.554 -0.162 0.000 2.892 20 T HA 0.491 4.840 4.350 -0.002 0.000 0.311 20 T C -0.813 173.805 174.700 -0.136 0.000 1.033 20 T CA -0.173 61.837 62.100 -0.149 0.000 0.991 20 T CB 0.203 69.015 68.868 -0.093 0.000 0.981 20 T HN 0.347 nan 8.240 nan 0.000 0.457 21 L N 2.683 123.785 121.223 -0.201 0.000 2.317 21 L HA 0.634 4.973 4.340 -0.002 0.000 0.281 21 L C 0.403 177.290 176.870 0.028 0.000 1.024 21 L CA -0.170 54.597 54.840 -0.122 0.000 0.810 21 L CB 1.789 43.702 42.059 -0.243 0.000 1.240 21 L HN 0.533 nan 8.230 nan 0.000 0.427 22 S N 0.944 116.751 115.700 0.179 0.000 2.501 22 S HA 0.636 5.105 4.470 -0.002 0.000 0.301 22 S C -0.986 173.847 174.600 0.388 0.000 1.096 22 S CA -0.601 57.761 58.200 0.270 0.000 1.063 22 S CB 1.644 64.934 63.200 0.151 0.000 1.042 22 S HN 0.713 nan 8.310 nan 0.000 0.494 23 c N 4.654 123.507 118.600 0.421 0.000 2.432 23 c HA 0.736 5.305 4.570 -0.002 0.000 0.334 23 c C -0.578 173.662 174.090 0.250 0.000 1.155 23 c CA -0.708 55.775 56.329 0.257 0.000 1.335 23 c CB -0.169 42.347 42.510 0.011 0.000 1.964 23 c HN 1.079 nan 8.230 nan 0.000 0.444 24 R N 4.912 125.513 120.500 0.168 0.000 2.494 24 R HA 0.835 5.174 4.340 -0.002 0.000 0.305 24 R C -0.711 175.661 176.300 0.119 0.000 0.959 24 R CA -0.240 55.950 56.100 0.150 0.000 0.864 24 R CB 1.566 31.925 30.300 0.098 0.000 1.159 24 R HN 0.812 nan 8.270 nan 0.000 0.446 25 A N 2.191 125.092 122.820 0.135 0.000 2.301 25 A HA 0.304 4.622 4.320 -0.002 0.000 0.312 25 A C 0.983 178.604 177.584 0.062 0.000 1.182 25 A CA -0.445 51.650 52.037 0.097 0.000 0.826 25 A CB 1.286 20.368 19.000 0.136 0.000 1.134 25 A HN 1.005 nan 8.150 nan 0.000 0.501 26 S N 1.583 117.308 115.700 0.043 0.000 2.447 26 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 26 S C 0.593 175.207 174.600 0.025 0.000 1.006 26 S CA 0.993 59.211 58.200 0.030 0.000 0.957 26 S CB -0.227 62.988 63.200 0.025 0.000 0.773 26 S HN 0.759 nan 8.310 nan 0.000 0.507 27 Q N 0.368 120.185 119.800 0.027 0.000 2.456 27 Q HA 0.509 4.848 4.340 -0.002 0.000 0.283 27 Q C -1.037 174.982 176.000 0.033 0.000 1.084 27 Q CA -0.662 55.153 55.803 0.021 0.000 0.801 27 Q CB 1.966 30.711 28.738 0.012 0.000 1.434 27 Q HN 0.186 nan 8.270 nan 0.000 0.419 28 S N 0.367 116.082 115.700 0.025 0.000 2.558 28 S HA 0.071 4.540 4.470 -0.002 0.000 0.291 28 S C -0.296 174.330 174.600 0.042 0.000 1.306 28 S CA -0.259 57.962 58.200 0.034 0.000 1.056 28 S CB 0.231 63.440 63.200 0.015 0.000 0.836 28 S HN 0.345 nan 8.310 nan 0.000 0.504 29 V N 5.178 125.142 119.914 0.084 0.000 2.383 29 V HA 0.415 4.533 4.120 -0.002 0.000 0.275 29 V C 1.203 177.298 176.094 0.002 0.000 1.036 29 V CA -0.433 61.893 62.300 0.042 0.000 0.889 29 V CB 0.839 32.703 31.823 0.068 0.000 0.985 29 V HN 1.045 nan 8.190 nan 0.000 0.459 30 G N 3.834 112.605 108.800 -0.049 0.000 2.202 30 G HA2 0.048 4.007 3.960 -0.002 0.000 0.251 30 G HA3 0.048 4.007 3.960 -0.002 0.000 0.251 30 G C 0.626 175.479 174.900 -0.079 0.000 1.219 30 G CA 0.275 45.341 45.100 -0.056 0.000 0.943 30 G HN 1.062 nan 8.290 nan 0.000 0.465 31 N N 1.525 120.201 118.700 -0.040 0.000 2.707 31 N HA -0.246 4.493 4.740 -0.002 0.000 0.253 31 N C 0.768 176.250 175.510 -0.047 0.000 0.998 31 N CA 1.122 54.151 53.050 -0.034 0.000 0.751 31 N CB -1.092 37.374 38.487 -0.036 0.000 0.920 31 N HN 0.727 nan 8.380 nan 0.000 0.539 32 N N -1.632 117.065 118.700 -0.005 0.000 2.696 32 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 32 N C -0.997 174.429 175.510 -0.140 0.000 1.090 32 N CA 1.000 54.072 53.050 0.037 0.000 0.716 32 N CB -0.446 38.095 38.487 0.090 0.000 1.020 32 N HN 0.479 nan 8.380 nan 0.000 0.548 33 K N 0.621 120.821 120.400 -0.333 0.000 2.278 33 K HA 0.223 4.542 4.320 -0.002 0.000 0.237 33 K C 0.328 176.428 176.600 -0.835 0.000 1.229 33 K CA -0.097 55.720 56.287 -0.783 0.000 1.155 33 K CB -0.102 31.727 32.500 -1.118 0.000 1.590 33 K HN 0.369 nan 8.250 nan 0.000 0.290 34 L N 0.518 121.437 121.223 -0.508 0.000 2.362 34 L HA 0.593 4.932 4.340 -0.002 0.000 0.275 34 L C -0.937 175.815 176.870 -0.197 0.000 0.998 34 L CA -0.459 54.075 54.840 -0.511 0.000 0.820 34 L CB 1.637 43.027 42.059 -1.115 0.000 1.270 34 L HN 0.392 nan 8.230 nan 0.000 0.415 35 A N 3.864 126.614 122.820 -0.118 0.000 2.356 35 A HA 0.763 5.082 4.320 -0.002 0.000 0.323 35 A C -2.001 175.401 177.584 -0.303 0.000 1.119 35 A CA -0.462 51.523 52.037 -0.087 0.000 0.790 35 A CB 0.784 19.758 19.000 -0.043 0.000 1.273 35 A HN 0.764 nan 8.150 nan 0.000 0.452 36 W N 0.128 121.320 121.300 -0.180 0.000 2.632 36 W HA 0.663 5.321 4.660 -0.003 0.000 0.328 36 W C -1.165 175.205 176.519 -0.248 0.000 1.044 36 W CA 0.059 57.369 57.345 -0.059 0.000 1.225 36 W CB 1.502 30.970 29.460 0.014 0.000 1.396 36 W HN 0.609 nan 8.180 nan 0.000 0.499 37 Y N 0.958 121.511 120.300 0.421 0.000 2.536 37 Y HA 0.380 4.929 4.550 -0.002 0.000 0.347 37 Y C -0.103 175.907 175.900 0.184 0.000 1.000 37 Y CA -1.417 56.839 58.100 0.260 0.000 1.051 37 Y CB 2.135 40.751 38.460 0.261 0.000 1.259 37 Y HN 0.311 nan 8.280 nan 0.000 0.468 38 Q N 2.567 122.442 119.800 0.124 0.000 2.316 38 Q HA 0.378 4.716 4.340 -0.002 0.000 0.264 38 Q C -1.540 174.402 176.000 -0.097 0.000 0.987 38 Q CA -0.844 54.814 55.803 -0.241 0.000 0.852 38 Q CB 1.791 30.317 28.738 -0.354 0.000 1.287 38 Q HN 0.804 nan 8.270 nan 0.000 0.448 39 Q N 4.121 123.840 119.800 -0.135 0.000 2.339 39 Q HA 0.367 4.705 4.340 -0.002 0.000 0.268 39 Q C -1.101 174.860 176.000 -0.065 0.000 1.027 39 Q CA -0.518 55.272 55.803 -0.023 0.000 0.759 39 Q CB 1.258 30.062 28.738 0.111 0.000 1.244 39 Q HN 0.632 nan 8.270 nan 0.000 0.464 40 R N 3.174 123.652 120.500 -0.037 0.000 2.560 40 R HA 0.364 4.703 4.340 -0.002 0.000 0.270 40 R C -2.294 174.012 176.300 0.009 0.000 1.074 40 R CA -1.817 54.278 56.100 -0.008 0.000 1.140 40 R CB 0.106 30.413 30.300 0.012 0.000 1.073 40 R HN 0.449 nan 8.270 nan 0.000 0.527 41 P HA -0.049 nan 4.420 nan 0.000 0.258 41 P C 0.484 177.791 177.300 0.013 0.000 1.187 41 P CA 1.161 64.273 63.100 0.020 0.000 0.767 41 P CB 0.361 32.077 31.700 0.026 0.000 0.770 42 G N 2.137 110.941 108.800 0.006 0.000 2.205 42 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.261 42 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.261 42 G C 0.225 175.122 174.900 -0.005 0.000 0.980 42 G CA -0.172 44.928 45.100 -0.000 0.000 0.632 42 G HN 0.553 nan 8.290 nan 0.000 0.533 43 Q N 0.067 119.865 119.800 -0.003 0.000 2.185 43 Q HA 0.720 5.059 4.340 -0.002 0.000 0.225 43 Q C 0.577 176.566 176.000 -0.017 0.000 0.983 43 Q CA -0.226 55.573 55.803 -0.006 0.000 0.950 43 Q CB 1.314 30.053 28.738 0.001 0.000 1.176 43 Q HN 0.671 nan 8.270 nan 0.000 0.510 44 A N 1.254 124.061 122.820 -0.021 0.000 2.304 44 A HA 0.485 4.804 4.320 -0.002 0.000 0.271 44 A C -2.223 175.349 177.584 -0.021 0.000 1.091 44 A CA -1.210 50.804 52.037 -0.037 0.000 0.812 44 A CB -0.392 18.586 19.000 -0.037 0.000 1.056 44 A HN 0.395 nan 8.150 nan 0.000 0.489 45 P HA 0.218 nan 4.420 nan 0.000 0.270 45 P C -0.457 176.898 177.300 0.091 0.000 1.227 45 P CA 0.012 63.126 63.100 0.024 0.000 0.788 45 P CB 0.382 32.036 31.700 -0.077 0.000 0.926 46 R N 1.472 122.069 120.500 0.162 0.000 2.575 46 R HA 0.454 4.792 4.340 -0.002 0.000 0.293 46 R C -1.335 175.060 176.300 0.158 0.000 0.983 46 R CA -1.061 55.114 56.100 0.126 0.000 0.887 46 R CB 0.930 31.247 30.300 0.028 0.000 1.184 46 R HN 0.333 nan 8.270 nan 0.000 0.445 47 L N 5.611 126.896 121.223 0.103 0.000 2.319 47 L HA 0.231 4.570 4.340 -0.002 0.000 0.280 47 L C -0.136 176.666 176.870 -0.115 0.000 1.099 47 L CA 0.447 55.234 54.840 -0.089 0.000 0.828 47 L CB 0.925 42.940 42.059 -0.074 0.000 1.150 47 L HN 0.823 nan 8.230 nan 0.000 0.442 48 L N 5.144 126.269 121.223 -0.163 0.000 2.433 48 L HA 0.336 4.675 4.340 -0.002 0.000 0.200 48 L C -0.024 176.828 176.870 -0.030 0.000 1.059 48 L CA 0.039 54.772 54.840 -0.179 0.000 0.835 48 L CB 0.215 42.080 42.059 -0.324 0.000 1.076 48 L HN 0.437 nan 8.230 nan 0.000 0.481 49 I N -0.764 119.830 120.570 0.040 0.000 2.769 49 I HA 0.317 4.485 4.170 -0.002 0.000 0.298 49 I C -1.171 175.046 176.117 0.167 0.000 1.128 49 I CA -0.633 60.738 61.300 0.119 0.000 1.031 49 I CB 2.141 40.263 38.000 0.203 0.000 1.235 49 I HN 0.021 nan 8.210 nan 0.000 0.423 50 Y N 0.369 120.698 120.300 0.049 0.000 2.644 50 Y HA 0.718 5.267 4.550 -0.002 0.000 0.338 50 Y C 0.732 176.699 175.900 0.112 0.000 1.119 50 Y CA -0.861 57.287 58.100 0.080 0.000 1.060 50 Y CB 1.313 39.802 38.460 0.048 0.000 1.294 50 Y HN 0.764 nan 8.280 nan 0.000 0.472 51 G N 0.570 109.498 108.800 0.214 0.000 2.258 51 G HA2 0.025 3.983 3.960 -0.002 0.000 0.274 51 G HA3 0.025 3.983 3.960 -0.002 0.000 0.274 51 G C 0.964 175.858 174.900 -0.010 0.000 1.021 51 G CA 1.690 46.812 45.100 0.036 0.000 0.798 51 G HN 2.383 nan 8.290 nan 0.000 0.507 52 A N -2.726 120.106 122.820 0.019 0.000 2.624 52 A HA -0.116 4.203 4.320 -0.002 0.000 0.235 52 A C 2.264 179.947 177.584 0.164 0.000 0.588 52 A CA 3.109 55.220 52.037 0.123 0.000 1.172 52 A CB -1.788 17.359 19.000 0.245 0.000 1.370 52 A HN 2.447 nan 8.150 nan 0.000 0.695 53 S N -2.001 113.721 115.700 0.036 0.000 2.744 53 S HA 0.533 5.002 4.470 -0.002 0.000 0.265 53 S C 0.305 174.846 174.600 -0.098 0.000 1.065 53 S CA 0.981 59.185 58.200 0.007 0.000 1.191 53 S CB 0.136 63.348 63.200 0.019 0.000 1.150 53 S HN 1.084 nan 8.310 nan 0.000 0.646 54 S N 2.141 117.677 115.700 -0.273 0.000 2.537 54 S HA 0.524 4.993 4.470 -0.002 0.000 0.275 54 S C -0.249 174.132 174.600 -0.365 0.000 1.272 54 S CA -0.560 57.379 58.200 -0.434 0.000 1.050 54 S CB 1.132 63.816 63.200 -0.860 0.000 0.961 54 S HN 0.467 nan 8.310 nan 0.000 0.496 55 R N 2.842 123.262 120.500 -0.133 0.000 2.346 55 R HA 0.452 4.790 4.340 -0.002 0.000 0.311 55 R C -2.363 174.028 176.300 0.152 0.000 0.983 55 R CA -1.689 54.426 56.100 0.025 0.000 0.880 55 R CB 0.659 30.986 30.300 0.045 0.000 1.100 55 R HN 0.396 nan 8.270 nan 0.000 0.453 56 P HA 0.176 nan 4.420 nan 0.000 0.282 56 P C -0.932 176.442 177.300 0.123 0.000 1.287 56 P CA -0.570 62.676 63.100 0.243 0.000 0.792 56 P CB 0.656 32.464 31.700 0.179 0.000 1.163 57 S N -0.619 115.132 115.700 0.086 0.000 2.515 57 S HA 0.368 4.836 4.470 -0.002 0.000 0.285 57 S C 1.333 175.965 174.600 0.052 0.000 1.265 57 S CA 0.918 59.153 58.200 0.059 0.000 1.079 57 S CB -0.827 62.397 63.200 0.039 0.000 0.877 57 S HN 0.949 nan 8.310 nan 0.000 0.493 58 G N 2.050 110.884 108.800 0.056 0.000 2.176 58 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.232 58 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.232 58 G C 0.050 174.993 174.900 0.072 0.000 0.986 58 G CA -0.229 44.904 45.100 0.055 0.000 0.643 58 G HN 0.698 nan 8.290 nan 0.000 0.522 59 V N 2.096 122.060 119.914 0.084 0.000 2.488 59 V HA 0.650 4.769 4.120 -0.002 0.000 0.277 59 V C 1.258 177.456 176.094 0.173 0.000 1.046 59 V CA -0.180 62.191 62.300 0.120 0.000 0.986 59 V CB 0.960 32.834 31.823 0.084 0.000 0.989 59 V HN 1.147 nan 8.190 nan 0.000 0.475 60 A N 3.515 126.479 122.820 0.241 0.000 2.547 60 A HA 0.064 4.383 4.320 -0.002 0.000 0.233 60 A C 0.932 178.610 177.584 0.155 0.000 1.067 60 A CA 0.123 52.266 52.037 0.176 0.000 0.763 60 A CB -0.135 18.953 19.000 0.146 0.000 1.007 60 A HN 0.959 nan 8.150 nan 0.000 0.506 61 D N -0.131 120.301 120.400 0.054 0.000 2.312 61 D HA -0.093 4.545 4.640 -0.002 0.000 0.211 61 D C 1.914 178.194 176.300 -0.034 0.000 0.964 61 D CA 1.243 55.258 54.000 0.024 0.000 0.877 61 D CB -0.067 40.734 40.800 0.003 0.000 0.924 61 D HN 0.744 nan 8.370 nan 0.000 0.515 62 R N 0.407 120.829 120.500 -0.130 0.000 2.237 62 R HA -0.033 4.306 4.340 -0.002 0.000 0.219 62 R C -0.126 175.956 176.300 -0.364 0.000 1.080 62 R CA 0.433 56.365 56.100 -0.280 0.000 0.995 62 R CB -0.509 29.551 30.300 -0.400 0.000 0.875 62 R HN 0.085 nan 8.270 nan 0.000 0.462 63 F N 2.214 122.131 119.950 -0.056 0.000 2.411 63 F HA 0.268 4.794 4.527 -0.002 0.000 0.355 63 F C 0.238 175.986 175.800 -0.087 0.000 1.117 63 F CA -0.557 57.394 58.000 -0.081 0.000 1.139 63 F CB 1.597 40.574 39.000 -0.039 0.000 1.120 63 F HN 0.057 nan 8.300 nan 0.000 0.493 64 S N 1.774 117.500 115.700 0.043 0.000 2.540 64 S HA 0.871 5.340 4.470 -0.002 0.000 0.275 64 S C -0.624 173.934 174.600 -0.070 0.000 1.123 64 S CA -0.907 57.287 58.200 -0.011 0.000 0.907 64 S CB 1.675 64.855 63.200 -0.033 0.000 1.081 64 S HN 0.854 nan 8.310 nan 0.000 0.476 65 G N 0.778 109.562 108.800 -0.027 0.000 2.448 65 G HA2 0.755 4.714 3.960 -0.002 0.000 0.324 65 G HA3 0.755 4.714 3.960 -0.002 0.000 0.324 65 G C -0.595 174.352 174.900 0.078 0.000 1.203 65 G CA -0.573 44.535 45.100 0.013 0.000 0.954 65 G HN 1.532 nan 8.290 nan 0.000 0.480 66 S N -0.703 115.084 115.700 0.146 0.000 2.656 66 S HA 0.946 5.415 4.470 -0.002 0.000 0.273 66 S C -0.028 174.691 174.600 0.198 0.000 1.168 66 S CA 0.005 58.282 58.200 0.127 0.000 0.817 66 S CB 1.568 64.794 63.200 0.044 0.000 1.146 66 S HN 2.636 nan 8.310 nan 0.000 0.475 67 G N -0.046 108.794 108.800 0.067 0.000 2.541 67 G HA2 0.445 4.404 3.960 -0.002 0.000 0.686 67 G HA3 0.445 4.404 3.960 -0.002 0.000 0.686 67 G C -0.494 174.273 174.900 -0.220 0.000 1.286 67 G CA 0.121 45.142 45.100 -0.132 0.000 0.894 67 G HN 2.454 nan 8.290 nan 0.000 0.575 68 S N -1.288 114.065 115.700 -0.578 0.000 2.595 68 S HA 0.943 5.412 4.470 -0.002 0.000 0.270 68 S C 1.137 175.452 174.600 -0.474 0.000 1.145 68 S CA 0.704 58.677 58.200 -0.377 0.000 0.825 68 S CB 1.257 64.397 63.200 -0.100 0.000 1.107 68 S HN 3.140 nan 8.310 nan 0.000 0.461 69 G N 1.494 110.201 108.800 -0.155 0.000 3.377 69 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.304 69 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.304 69 G C 0.878 175.754 174.900 -0.039 0.000 1.366 69 G CA 1.551 46.603 45.100 -0.081 0.000 1.020 69 G HN 2.310 nan 8.290 nan 0.000 0.621 70 T N -2.366 112.096 114.554 -0.154 0.000 3.016 70 T HA 0.492 4.841 4.350 -0.002 0.000 0.271 70 T C -0.108 174.538 174.700 -0.091 0.000 0.968 70 T CA 1.073 63.162 62.100 -0.019 0.000 0.891 70 T CB 0.866 69.734 68.868 -0.000 0.000 1.149 70 T HN 0.418 nan 8.240 nan 0.000 0.524 71 D N 0.857 121.015 120.400 -0.402 0.000 2.471 71 D HA 0.643 5.282 4.640 -0.002 0.000 0.245 71 D C -1.297 174.696 176.300 -0.511 0.000 1.116 71 D CA -0.267 53.571 54.000 -0.270 0.000 0.853 71 D CB 1.057 41.761 40.800 -0.161 0.000 1.123 71 D HN 0.224 nan 8.370 nan 0.000 0.540 72 F N 0.403 120.426 119.950 0.122 0.000 2.611 72 F HA 0.712 5.238 4.527 -0.001 0.000 0.324 72 F C 0.346 176.335 175.800 0.315 0.000 1.061 72 F CA -0.709 57.420 58.000 0.216 0.000 0.954 72 F CB 2.435 41.580 39.000 0.242 0.000 1.301 72 F HN -0.059 nan 8.300 nan 0.000 0.482 73 T N 2.452 117.310 114.554 0.506 0.000 3.071 73 T HA 0.455 4.804 4.350 -0.002 0.000 0.311 73 T C -1.744 172.880 174.700 -0.127 0.000 1.042 73 T CA -0.439 61.778 62.100 0.195 0.000 1.028 73 T CB 1.674 70.578 68.868 0.059 0.000 1.068 73 T HN 0.466 nan 8.240 nan 0.000 0.451 74 L N 3.049 123.851 121.223 -0.702 0.000 2.309 74 L HA 0.801 5.140 4.340 -0.002 0.000 0.282 74 L C -0.455 176.110 176.870 -0.508 0.000 1.036 74 L CA 0.250 54.502 54.840 -0.980 0.000 0.806 74 L CB 1.664 42.596 42.059 -1.878 0.000 1.220 74 L HN 0.622 nan 8.230 nan 0.000 0.429 75 T N 6.384 120.736 114.554 -0.337 0.000 2.840 75 T HA 0.537 4.886 4.350 -0.002 0.000 0.287 75 T C -0.243 174.323 174.700 -0.222 0.000 0.991 75 T CA -0.123 61.833 62.100 -0.239 0.000 0.964 75 T CB 0.610 69.380 68.868 -0.163 0.000 0.954 75 T HN 0.415 nan 8.240 nan 0.000 0.438 76 I N 3.528 123.939 120.570 -0.265 0.000 2.307 76 I HA 0.151 4.319 4.170 -0.002 0.000 0.287 76 I C 1.771 177.722 176.117 -0.277 0.000 1.054 76 I CA -0.460 60.639 61.300 -0.334 0.000 1.218 76 I CB 1.272 39.049 38.000 -0.371 0.000 1.398 76 I HN 0.740 nan 8.210 nan 0.000 0.475 77 S N 4.178 119.724 115.700 -0.255 0.000 2.383 77 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 77 S C 1.137 175.637 174.600 -0.167 0.000 1.030 77 S CA 0.955 59.047 58.200 -0.181 0.000 1.002 77 S CB -0.188 62.921 63.200 -0.152 0.000 0.829 77 S HN 0.744 nan 8.310 nan 0.000 0.467 78 R N 0.224 120.602 120.500 -0.204 0.000 2.549 78 R HA 0.665 5.003 4.340 -0.002 0.000 0.291 78 R C -0.995 175.196 176.300 -0.182 0.000 1.164 78 R CA -0.582 55.424 56.100 -0.156 0.000 0.973 78 R CB -0.310 29.922 30.300 -0.113 0.000 1.210 78 R HN 0.378 nan 8.270 nan 0.000 0.422 79 L N 2.513 123.635 121.223 -0.169 0.000 2.477 79 L HA 0.291 4.629 4.340 -0.002 0.000 0.272 79 L C 0.521 177.343 176.870 -0.080 0.000 1.157 79 L CA -0.256 54.461 54.840 -0.205 0.000 0.889 79 L CB 1.135 43.004 42.059 -0.316 0.000 1.158 79 L HN 0.718 nan 8.230 nan 0.000 0.473 80 E N 4.871 125.033 120.200 -0.063 0.000 2.280 80 E HA 0.206 4.555 4.350 -0.002 0.000 0.261 80 E C -1.600 175.110 176.600 0.183 0.000 1.088 80 E CA -1.468 54.963 56.400 0.051 0.000 0.915 80 E CB 0.791 30.513 29.700 0.036 0.000 1.141 80 E HN 0.241 nan 8.360 nan 0.000 0.433 81 P HA -0.205 nan 4.420 nan 0.000 0.217 81 P C 0.386 177.901 177.300 0.359 0.000 1.148 81 P CA 1.316 64.617 63.100 0.336 0.000 0.828 81 P CB 0.210 32.006 31.700 0.159 0.000 0.783 82 E N -1.076 119.256 120.200 0.220 0.000 2.371 82 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 82 E C 0.917 177.630 176.600 0.187 0.000 1.012 82 E CA 0.701 57.212 56.400 0.184 0.000 0.860 82 E CB -0.944 28.836 29.700 0.133 0.000 0.811 82 E HN 0.279 nan 8.360 nan 0.000 0.502 83 D N 0.717 121.209 120.400 0.154 0.000 2.350 83 D HA -0.040 4.599 4.640 -0.002 0.000 0.216 83 D C -0.182 176.148 176.300 0.051 0.000 0.968 83 D CA 0.357 54.437 54.000 0.133 0.000 0.894 83 D CB -0.379 40.406 40.800 -0.025 0.000 0.909 83 D HN 0.145 nan 8.370 nan 0.000 0.520 84 F N 0.909 120.953 119.950 0.157 0.000 2.468 84 F HA 0.396 4.922 4.527 -0.002 0.000 0.356 84 F C 0.902 176.757 175.800 0.091 0.000 1.167 84 F CA -0.221 57.859 58.000 0.132 0.000 1.135 84 F CB 0.321 39.368 39.000 0.080 0.000 1.197 84 F HN -0.167 nan 8.300 nan 0.000 0.569 85 A N 1.861 124.802 122.820 0.203 0.000 2.467 85 A HA 0.752 5.070 4.320 -0.002 0.000 0.301 85 A C -1.620 175.950 177.584 -0.024 0.000 1.126 85 A CA -0.815 51.233 52.037 0.019 0.000 0.632 85 A CB 0.605 19.507 19.000 -0.163 0.000 1.331 85 A HN 0.157 nan 8.150 nan 0.000 0.482 86 V N 0.447 120.275 119.914 -0.143 0.000 2.481 86 V HA 0.538 4.657 4.120 -0.002 0.000 0.286 86 V C -1.162 174.708 176.094 -0.374 0.000 1.042 86 V CA -0.163 62.035 62.300 -0.169 0.000 0.928 86 V CB 0.897 32.614 31.823 -0.178 0.000 0.986 86 V HN 0.658 nan 8.190 nan 0.000 0.462 87 Y N 3.239 123.414 120.300 -0.209 0.000 2.393 87 Y HA 0.658 5.207 4.550 -0.002 0.000 0.341 87 Y C -0.546 175.259 175.900 -0.158 0.000 0.988 87 Y CA -0.642 57.435 58.100 -0.039 0.000 1.078 87 Y CB 1.729 40.258 38.460 0.115 0.000 1.203 87 Y HN 0.526 nan 8.280 nan 0.000 0.453 88 Y N 1.569 122.147 120.300 0.464 0.000 2.409 88 Y HA 0.538 5.086 4.550 -0.002 0.000 0.343 88 Y C 0.009 176.118 175.900 0.349 0.000 0.973 88 Y CA -1.283 57.048 58.100 0.386 0.000 1.064 88 Y CB 1.471 40.125 38.460 0.323 0.000 1.207 88 Y HN 0.750 nan 8.280 nan 0.000 0.452 89 c N 1.819 120.521 118.600 0.171 0.000 2.365 89 c HA 0.814 5.383 4.570 -0.002 0.000 0.349 89 c C -0.593 173.444 174.090 -0.089 0.000 1.191 89 c CA -0.554 55.568 56.329 -0.346 0.000 2.114 89 c CB 1.229 43.156 42.510 -0.971 0.000 2.367 89 c HN 0.914 nan 8.230 nan 0.000 0.530 90 Q N 1.473 121.118 119.800 -0.259 0.000 2.309 90 Q HA 0.510 4.848 4.340 -0.002 0.000 0.273 90 Q C -1.645 174.188 176.000 -0.279 0.000 1.040 90 Q CA -0.126 55.430 55.803 -0.411 0.000 0.834 90 Q CB 2.235 30.601 28.738 -0.620 0.000 1.345 90 Q HN 0.950 nan 8.270 nan 0.000 0.414 91 Q N 1.983 121.624 119.800 -0.264 0.000 2.316 91 Q HA 0.391 4.730 4.340 -0.002 0.000 0.264 91 Q C -1.358 174.592 176.000 -0.082 0.000 0.987 91 Q CA -0.453 55.220 55.803 -0.217 0.000 0.852 91 Q CB 0.860 29.460 28.738 -0.229 0.000 1.287 91 Q HN 0.661 nan 8.270 nan 0.000 0.448 92 Y N -0.259 119.938 120.300 -0.172 0.000 2.629 92 Y HA 0.673 5.223 4.550 -0.001 0.000 0.282 92 Y C 0.616 176.471 175.900 -0.076 0.000 0.994 92 Y CA -0.968 57.060 58.100 -0.121 0.000 1.126 92 Y CB 0.492 38.889 38.460 -0.105 0.000 1.187 92 Y HN 0.732 nan 8.280 nan 0.000 0.600 93 G N 0.745 109.411 108.800 -0.223 0.000 3.337 93 G HA2 0.282 4.241 3.960 -0.002 0.000 0.246 93 G HA3 0.282 4.241 3.960 -0.002 0.000 0.246 93 G C -0.011 174.841 174.900 -0.080 0.000 1.131 93 G CA 0.102 45.090 45.100 -0.187 0.000 0.773 93 G HN 0.544 nan 8.290 nan 0.000 0.544 94 Q N -2.526 117.247 119.800 -0.046 0.000 2.707 94 Q HA 0.452 4.791 4.340 -0.002 0.000 0.307 94 Q C 0.083 176.082 176.000 -0.003 0.000 0.934 94 Q CA -0.581 55.209 55.803 -0.021 0.000 0.753 94 Q CB 0.622 29.346 28.738 -0.023 0.000 1.478 94 Q HN -0.111 nan 8.270 nan 0.000 0.458 95 S N -0.328 115.372 115.700 -0.000 0.000 2.406 95 S HA -0.009 4.460 4.470 -0.002 0.000 0.228 95 S C 0.643 175.245 174.600 0.003 0.000 1.020 95 S CA 0.444 58.647 58.200 0.006 0.000 0.965 95 S CB -0.143 63.059 63.200 0.004 0.000 0.798 95 S HN 0.454 nan 8.310 nan 0.000 0.488 96 L N 2.438 123.658 121.223 -0.004 0.000 2.282 96 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 96 L C 0.036 176.897 176.870 -0.017 0.000 1.075 96 L CA -0.115 54.722 54.840 -0.006 0.000 0.839 96 L CB 0.368 42.424 42.059 -0.005 0.000 1.219 96 L HN -0.095 nan 8.230 nan 0.000 0.434 97 S N 3.430 119.117 115.700 -0.021 0.000 2.610 97 S HA 0.849 5.318 4.470 -0.002 0.000 0.273 97 S C -0.065 174.489 174.600 -0.077 0.000 1.274 97 S CA 0.151 58.316 58.200 -0.059 0.000 1.023 97 S CB 0.507 63.665 63.200 -0.069 0.000 0.962 97 S HN 0.895 nan 8.310 nan 0.000 0.523 98 T N 0.877 115.345 114.554 -0.145 0.000 2.868 98 T HA 0.675 5.024 4.350 -0.002 0.000 0.306 98 T C -1.126 173.440 174.700 -0.223 0.000 1.224 98 T CA -0.661 61.384 62.100 -0.091 0.000 1.012 98 T CB 0.661 69.517 68.868 -0.019 0.000 1.221 98 T HN 0.371 nan 8.240 nan 0.000 0.499 99 F N 0.323 120.252 119.950 -0.034 0.000 2.483 99 F HA 0.712 5.238 4.527 -0.002 0.000 0.329 99 F C 1.350 177.162 175.800 0.021 0.000 1.064 99 F CA -0.341 57.647 58.000 -0.021 0.000 0.986 99 F CB 1.609 40.562 39.000 -0.078 0.000 1.218 99 F HN 1.034 nan 8.300 nan 0.000 0.484 100 G N 0.460 109.419 108.800 0.264 0.000 2.651 100 G HA2 0.205 4.164 3.960 -0.002 0.000 0.260 100 G HA3 0.205 4.164 3.960 -0.002 0.000 0.260 100 G C 0.414 175.497 174.900 0.306 0.000 1.216 100 G CA -0.421 44.809 45.100 0.217 0.000 0.913 100 G HN 0.645 nan 8.290 nan 0.000 0.535 101 Q N -0.171 119.764 119.800 0.225 0.000 2.432 101 Q HA 0.241 4.580 4.340 -0.002 0.000 0.205 101 Q C 0.773 176.927 176.000 0.257 0.000 0.945 101 Q CA 0.974 56.911 55.803 0.224 0.000 0.924 101 Q CB -0.214 28.606 28.738 0.137 0.000 1.016 101 Q HN 1.842 nan 8.270 nan 0.000 0.503 102 G N 0.399 109.308 108.800 0.180 0.000 2.788 102 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.686 102 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.686 102 G C -0.982 173.894 174.900 -0.041 0.000 1.147 102 G CA -0.267 44.747 45.100 -0.142 0.000 0.755 102 G HN 0.162 nan 8.290 nan 0.000 0.634 103 T N 2.379 116.924 114.554 -0.015 0.000 2.779 103 T HA 0.526 4.875 4.350 -0.002 0.000 0.280 103 T C 0.402 175.150 174.700 0.079 0.000 0.987 103 T CA -0.433 61.705 62.100 0.064 0.000 0.966 103 T CB 1.428 70.367 68.868 0.119 0.000 0.933 103 T HN 0.666 nan 8.240 nan 0.000 0.442 104 K N 3.178 123.620 120.400 0.071 0.000 2.227 104 K HA 0.506 4.825 4.320 -0.002 0.000 0.280 104 K C -0.980 175.701 176.600 0.136 0.000 1.041 104 K CA -0.529 55.818 56.287 0.100 0.000 0.905 104 K CB 0.649 33.192 32.500 0.072 0.000 1.068 104 K HN 0.314 nan 8.250 nan 0.000 0.470 105 V N 6.023 126.056 119.914 0.198 0.000 2.311 105 V HA 0.168 4.286 4.120 -0.002 0.000 0.275 105 V C -0.204 176.083 176.094 0.320 0.000 1.022 105 V CA -0.584 61.825 62.300 0.182 0.000 0.830 105 V CB 0.823 32.703 31.823 0.095 0.000 1.012 105 V HN 0.880 nan 8.190 nan 0.000 0.452 106 E N 4.088 124.478 120.200 0.318 0.000 2.249 106 E HA 0.700 5.048 4.350 -0.002 0.000 0.263 106 E C -1.035 175.771 176.600 0.343 0.000 0.950 106 E CA -0.991 55.611 56.400 0.336 0.000 0.827 106 E CB 2.031 31.819 29.700 0.147 0.000 1.220 106 E HN 0.237 nan 8.360 nan 0.000 0.411 107 V N 1.761 121.648 119.914 -0.045 0.000 2.572 107 V HA 0.038 4.157 4.120 -0.002 0.000 0.291 107 V C 0.403 176.469 176.094 -0.046 0.000 1.039 107 V CA -0.148 61.988 62.300 -0.273 0.000 1.055 107 V CB 0.211 31.726 31.823 -0.514 0.000 0.969 107 V HN 0.703 nan 8.190 nan 0.000 0.482 108 K N 4.845 125.256 120.400 0.017 0.000 2.174 108 K HA 0.848 5.167 4.320 -0.002 0.000 0.275 108 K C -0.714 175.880 176.600 -0.010 0.000 1.015 108 K CA -0.242 56.059 56.287 0.022 0.000 0.933 108 K CB 1.403 33.932 32.500 0.049 0.000 1.025 108 K HN 0.861 nan 8.250 nan 0.000 0.463 109 L N 0.000 121.219 121.223 -0.007 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 109 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502