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 1xwd_1_D DATA FIRST_RESID 6 DATA SEQUENCE DcPEcTLQEN PFFSQPGAPI LQcMGccFSR AYPTPLRSKK TMLVQKNVTS DATA SEQUENCE ESTccVAKSY NRVTVMGGFK VENHTAcHcS TcYYHKS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.313 176.300 0.022 0.000 2.045 6 D CA 0.000 54.013 54.000 0.021 0.000 0.868 6 D CB 0.000 40.811 40.800 0.018 0.000 0.688 7 c N 5.173 123.789 118.600 0.027 0.000 2.364 7 c HA 0.745 5.315 4.570 -0.000 0.000 0.324 7 c C -1.749 172.358 174.090 0.029 0.000 1.234 7 c CA -1.157 55.189 56.329 0.028 0.000 1.417 7 c CB 0.215 42.746 42.510 0.035 0.000 2.101 7 c HN 0.631 nan 8.230 nan 0.000 0.466 8 P HA 0.128 nan 4.420 nan 0.000 0.287 8 P C -0.750 176.568 177.300 0.030 0.000 1.282 8 P CA 0.081 63.197 63.100 0.026 0.000 0.804 8 P CB 0.378 32.093 31.700 0.025 0.000 1.323 9 E N -0.991 119.226 120.200 0.029 0.000 2.272 9 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 9 E C -1.137 175.482 176.600 0.032 0.000 0.877 9 E CA -0.788 55.631 56.400 0.031 0.000 0.755 9 E CB 1.591 31.308 29.700 0.029 0.000 1.192 9 E HN 0.442 nan 8.360 nan 0.000 0.422 10 c N 4.939 123.559 118.600 0.033 0.000 2.709 10 c HA 0.267 4.837 4.570 -0.000 0.000 0.388 10 c C -0.056 174.057 174.090 0.038 0.000 1.307 10 c CA 0.434 56.782 56.329 0.033 0.000 1.466 10 c CB -2.252 40.274 42.510 0.027 0.000 2.218 10 c HN 0.551 nan 8.230 nan 0.000 0.599 11 T N 5.401 119.980 114.554 0.042 0.000 2.696 11 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 11 T C -0.539 174.195 174.700 0.058 0.000 1.095 11 T CA -0.759 61.368 62.100 0.046 0.000 1.026 11 T CB 0.761 69.652 68.868 0.038 0.000 1.390 11 T HN 0.462 nan 8.240 nan 0.000 0.513 12 L N 1.728 122.987 121.223 0.060 0.000 2.439 12 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 12 L C 0.115 177.022 176.870 0.061 0.000 1.179 12 L CA -0.066 54.818 54.840 0.074 0.000 0.828 12 L CB 0.320 42.422 42.059 0.070 0.000 1.106 12 L HN 0.385 nan 8.230 nan 0.000 0.467 13 Q N 1.779 121.618 119.800 0.065 0.000 2.435 13 Q HA 0.267 4.607 4.340 -0.000 0.000 0.282 13 Q C -1.211 174.818 176.000 0.049 0.000 1.020 13 Q CA -0.657 55.177 55.803 0.052 0.000 0.820 13 Q CB 2.300 31.070 28.738 0.053 0.000 1.436 13 Q HN 0.515 nan 8.270 nan 0.000 0.395 14 E N 1.473 121.696 120.200 0.039 0.000 2.338 14 E HA 0.109 4.459 4.350 -0.000 0.000 0.272 14 E C -0.612 176.020 176.600 0.054 0.000 1.029 14 E CA 0.025 56.447 56.400 0.037 0.000 0.872 14 E CB 0.663 30.374 29.700 0.020 0.000 1.015 14 E HN 0.456 nan 8.360 nan 0.000 0.417 15 N N 5.309 124.055 118.700 0.077 0.000 2.485 15 N HA 0.160 4.900 4.740 -0.000 0.000 0.243 15 N C -2.077 173.497 175.510 0.107 0.000 0.987 15 N CA -1.932 51.206 53.050 0.148 0.000 0.940 15 N CB 1.147 39.763 38.487 0.215 0.000 1.122 15 N HN 0.287 nan 8.380 nan 0.000 0.509 16 P HA -0.069 nan 4.420 nan 0.000 0.220 16 P C 0.371 177.458 177.300 -0.356 0.000 1.148 16 P CA 1.055 64.008 63.100 -0.244 0.000 0.803 16 P CB 0.069 31.497 31.700 -0.454 0.000 0.782 17 F N -3.024 116.817 119.950 -0.182 0.000 2.604 17 F HA 0.065 4.591 4.527 -0.000 0.000 0.298 17 F C 1.435 176.762 175.800 -0.787 0.000 1.131 17 F CA 0.962 58.681 58.000 -0.470 0.000 1.457 17 F CB -0.616 38.045 39.000 -0.565 0.000 1.095 17 F HN -0.113 nan 8.300 nan 0.000 0.574 18 F N -1.950 118.031 119.950 0.052 0.000 2.876 18 F HA 0.216 4.742 4.527 -0.001 0.000 0.344 18 F C 1.161 176.953 175.800 -0.013 0.000 1.029 18 F CA -0.380 57.618 58.000 -0.002 0.000 1.154 18 F CB -0.409 38.577 39.000 -0.023 0.000 1.040 18 F HN -0.434 nan 8.300 nan 0.000 0.576 19 S N 1.235 117.008 115.700 0.122 0.000 2.593 19 S HA 0.436 4.905 4.470 -0.000 0.000 0.269 19 S C -0.211 174.398 174.600 0.016 0.000 1.334 19 S CA -0.232 58.002 58.200 0.058 0.000 1.015 19 S CB 0.953 64.170 63.200 0.028 0.000 0.912 19 S HN 0.199 nan 8.310 nan 0.000 0.541 20 Q N 0.098 119.907 119.800 0.016 0.000 2.462 20 Q HA 0.292 4.632 4.340 -0.000 0.000 0.285 20 Q C -2.118 173.883 176.000 0.002 0.000 1.035 20 Q CA -1.869 53.936 55.803 0.003 0.000 0.799 20 Q CB 1.451 30.199 28.738 0.016 0.000 1.452 20 Q HN 0.237 nan 8.270 nan 0.000 0.404 21 P HA -0.233 nan 4.420 nan 0.000 0.216 21 P C 0.911 178.213 177.300 0.003 0.000 1.157 21 P CA 1.962 65.060 63.100 -0.004 0.000 0.880 21 P CB 0.116 31.812 31.700 -0.006 0.000 0.791 22 G N -0.702 108.102 108.800 0.007 0.000 2.424 22 G HA2 0.064 4.024 3.960 -0.000 0.000 0.214 22 G HA3 0.064 4.024 3.960 -0.000 0.000 0.214 22 G C 0.485 175.395 174.900 0.015 0.000 1.202 22 G CA 0.669 45.775 45.100 0.011 0.000 0.793 22 G HN 0.479 nan 8.290 nan 0.000 0.534 23 A N 1.374 124.206 122.820 0.021 0.000 2.394 23 A HA 0.735 5.054 4.320 -0.000 0.000 0.333 23 A C -2.668 174.935 177.584 0.032 0.000 1.397 23 A CA -1.269 50.784 52.037 0.027 0.000 0.884 23 A CB 1.336 20.356 19.000 0.033 0.000 1.147 23 A HN 0.214 nan 8.150 nan 0.000 0.505 24 P HA 0.636 nan 4.420 nan 0.000 0.279 24 P C -0.625 176.694 177.300 0.033 0.000 1.252 24 P CA -0.373 62.744 63.100 0.029 0.000 0.811 24 P CB 1.077 32.789 31.700 0.021 0.000 1.035 25 I N 1.005 121.597 120.570 0.038 0.000 2.582 25 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 25 I C -0.785 175.335 176.117 0.005 0.000 1.066 25 I CA -0.927 60.383 61.300 0.017 0.000 1.053 25 I CB 1.806 39.816 38.000 0.018 0.000 1.241 25 I HN 0.059 nan 8.210 nan 0.000 0.421 26 L N 5.573 126.783 121.223 -0.022 0.000 2.329 26 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 26 L C -0.321 176.500 176.870 -0.082 0.000 1.014 26 L CA -0.198 54.639 54.840 -0.005 0.000 0.814 26 L CB 1.479 43.565 42.059 0.045 0.000 1.257 26 L HN 0.504 nan 8.230 nan 0.000 0.424 27 Q N 1.373 121.170 119.800 -0.006 0.000 2.330 27 Q HA 0.392 4.732 4.340 -0.000 0.000 0.269 27 Q C -1.389 174.753 176.000 0.237 0.000 1.022 27 Q CA -0.684 55.143 55.803 0.041 0.000 0.796 27 Q CB 1.877 30.615 28.738 -0.000 0.000 1.271 27 Q HN 0.723 nan 8.270 nan 0.000 0.450 28 c N 6.048 124.937 118.600 0.482 0.000 2.663 28 c HA 0.294 4.863 4.570 -0.000 0.000 0.398 28 c C 0.217 174.371 174.090 0.107 0.000 1.356 28 c CA -0.111 56.330 56.329 0.187 0.000 1.629 28 c CB -1.963 40.562 42.510 0.025 0.000 2.402 28 c HN 0.717 nan 8.230 nan 0.000 0.598 29 M N 3.509 123.155 119.600 0.076 0.000 2.569 29 M HA 0.897 5.376 4.480 -0.000 0.000 0.279 29 M C -0.145 176.179 176.300 0.039 0.000 1.253 29 M CA -0.125 55.205 55.300 0.050 0.000 0.867 29 M CB 2.053 34.684 32.600 0.051 0.000 1.727 29 M HN 0.680 nan 8.290 nan 0.000 0.467 30 G N 0.460 109.277 108.800 0.028 0.000 2.439 30 G HA2 0.323 4.283 3.960 -0.000 0.000 0.186 30 G HA3 0.323 4.283 3.960 -0.000 0.000 0.186 30 G C -1.981 172.932 174.900 0.021 0.000 1.260 30 G CA -0.411 44.705 45.100 0.027 0.000 1.020 30 G HN 0.987 nan 8.290 nan 0.000 0.470 31 c N -0.375 118.240 118.600 0.026 0.000 2.563 31 c HA 0.862 5.431 4.570 -0.000 0.000 0.314 31 c C 0.271 174.384 174.090 0.039 0.000 1.199 31 c CA -0.330 56.016 56.329 0.029 0.000 1.564 31 c CB 0.451 42.982 42.510 0.036 0.000 2.173 31 c HN 0.891 nan 8.230 nan 0.000 0.485 32 c N 1.254 119.877 118.600 0.039 0.000 3.080 32 c HA 0.630 5.200 4.570 -0.000 0.000 0.307 32 c C -0.544 173.607 174.090 0.101 0.000 1.311 32 c CA -0.625 55.742 56.329 0.063 0.000 1.533 32 c CB 1.460 43.981 42.510 0.019 0.000 1.970 32 c HN 0.837 nan 8.230 nan 0.000 0.467 33 F N 2.484 122.431 119.950 -0.006 0.000 2.375 33 F HA 0.645 5.172 4.527 -0.000 0.000 0.333 33 F C 0.566 176.369 175.800 0.006 0.000 1.104 33 F CA 0.663 58.666 58.000 0.005 0.000 1.149 33 F CB 0.934 39.940 39.000 0.010 0.000 1.190 33 F HN 0.757 nan 8.300 nan 0.000 0.533 34 S N 5.474 120.675 115.700 -0.831 0.000 2.552 34 S HA 0.752 5.221 4.470 -0.000 0.000 0.272 34 S C -1.285 172.918 174.600 -0.663 0.000 1.150 34 S CA -1.253 56.644 58.200 -0.505 0.000 0.849 34 S CB 2.371 65.440 63.200 -0.218 0.000 1.113 34 S HN 1.047 nan 8.310 nan 0.000 0.458 35 R N 0.473 120.796 120.500 -0.295 0.000 2.781 35 R HA 0.898 5.237 4.340 -0.000 0.000 0.269 35 R C -1.623 174.615 176.300 -0.103 0.000 1.025 35 R CA -1.205 54.798 56.100 -0.161 0.000 0.914 35 R CB 1.321 31.641 30.300 0.033 0.000 1.236 35 R HN 1.219 nan 8.270 nan 0.000 0.465 36 A N 1.073 123.854 122.820 -0.065 0.000 2.393 36 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 36 A C -1.729 175.845 177.584 -0.016 0.000 1.050 36 A CA -0.736 51.218 52.037 -0.139 0.000 0.724 36 A CB 1.192 20.131 19.000 -0.102 0.000 1.248 36 A HN 0.755 nan 8.150 nan 0.000 0.424 37 Y N -0.658 119.646 120.300 0.006 0.000 2.625 37 Y HA 0.768 5.318 4.550 -0.000 0.000 0.338 37 Y C -3.297 172.608 175.900 0.008 0.000 1.123 37 Y CA -3.415 54.692 58.100 0.011 0.000 1.046 37 Y CB 0.298 38.771 38.460 0.021 0.000 1.299 37 Y HN 0.390 nan 8.280 nan 0.000 0.464 38 P HA 0.071 nan 4.420 nan 0.000 0.264 38 P C -0.452 176.985 177.300 0.228 0.000 1.193 38 P CA 0.340 63.536 63.100 0.160 0.000 0.763 38 P CB 0.494 32.263 31.700 0.115 0.000 0.810 39 T N 6.375 121.001 114.554 0.121 0.000 2.784 39 T HA 0.153 4.502 4.350 -0.000 0.000 0.291 39 T C -2.010 172.756 174.700 0.111 0.000 0.942 39 T CA -0.797 61.374 62.100 0.119 0.000 1.161 39 T CB -0.569 68.326 68.868 0.045 0.000 0.885 39 T HN 0.288 nan 8.240 nan 0.000 0.534 40 P HA 0.026 nan 4.420 nan 0.000 0.264 40 P C 0.914 178.246 177.300 0.052 0.000 1.179 40 P CA -0.191 62.955 63.100 0.076 0.000 0.763 40 P CB 0.494 32.237 31.700 0.071 0.000 0.806 41 L N 3.053 124.297 121.223 0.035 0.000 2.191 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 41 L C 2.353 179.236 176.870 0.022 0.000 1.103 41 L CA 1.642 56.497 54.840 0.025 0.000 0.769 41 L CB -0.315 41.755 42.059 0.018 0.000 0.908 41 L HN 0.242 nan 8.230 nan 0.000 0.438 42 R N -1.083 119.431 120.500 0.024 0.000 2.092 42 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 42 R C 2.273 178.588 176.300 0.025 0.000 1.119 42 R CA 1.860 57.973 56.100 0.021 0.000 0.970 42 R CB -0.516 29.795 30.300 0.019 0.000 0.864 42 R HN 0.283 nan 8.270 nan 0.000 0.440 43 S N 0.466 116.187 115.700 0.035 0.000 2.368 43 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 43 S C 1.353 175.969 174.600 0.025 0.000 1.029 43 S CA 1.173 59.395 58.200 0.036 0.000 0.988 43 S CB -0.092 63.141 63.200 0.056 0.000 0.838 43 S HN 0.367 nan 8.310 nan 0.000 0.462 44 K N 1.121 121.536 120.400 0.025 0.000 2.520 44 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 44 K C 1.810 178.417 176.600 0.011 0.000 1.043 44 K CA 0.660 56.957 56.287 0.016 0.000 0.944 44 K CB -0.033 32.477 32.500 0.016 0.000 0.770 44 K HN 0.265 nan 8.250 nan 0.000 0.480 45 K N 1.010 121.418 120.400 0.013 0.000 2.352 45 K HA -0.025 4.295 4.320 -0.000 0.000 0.194 45 K C 1.372 177.976 176.600 0.008 0.000 1.038 45 K CA 0.871 57.163 56.287 0.009 0.000 1.023 45 K CB 0.458 32.964 32.500 0.010 0.000 0.840 45 K HN 0.079 nan 8.250 nan 0.000 0.519 46 T N -0.481 114.079 114.554 0.009 0.000 3.107 46 T HA 0.186 4.535 4.350 -0.000 0.000 0.249 46 T C 0.708 175.411 174.700 0.004 0.000 1.096 46 T CA -0.400 61.704 62.100 0.007 0.000 1.012 46 T CB -0.278 68.597 68.868 0.010 0.000 0.977 46 T HN 0.099 nan 8.240 nan 0.000 0.527 47 M N 0.478 120.080 119.600 0.003 0.000 2.253 47 M HA 0.529 5.009 4.480 -0.000 0.000 0.314 47 M C 0.182 176.480 176.300 -0.002 0.000 1.019 47 M CA -0.819 54.480 55.300 -0.001 0.000 0.932 47 M CB 2.251 34.849 32.600 -0.002 0.000 1.606 47 M HN -0.205 nan 8.290 nan 0.000 0.430 48 L N 1.529 122.749 121.223 -0.004 0.000 2.141 48 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 48 L C 0.540 177.406 176.870 -0.006 0.000 1.094 48 L CA 0.703 55.540 54.840 -0.005 0.000 0.763 48 L CB 0.009 42.064 42.059 -0.006 0.000 0.908 48 L HN 0.577 nan 8.230 nan 0.000 0.437 49 V N 1.097 121.006 119.914 -0.009 0.000 2.350 49 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 49 V C -0.058 176.030 176.094 -0.011 0.000 1.028 49 V CA -0.746 61.547 62.300 -0.011 0.000 0.860 49 V CB 1.286 33.100 31.823 -0.014 0.000 0.990 49 V HN 0.133 nan 8.190 nan 0.000 0.453 50 Q N 4.820 124.615 119.800 -0.009 0.000 2.286 50 Q HA 0.417 4.757 4.340 -0.000 0.000 0.257 50 Q C -0.635 175.358 176.000 -0.011 0.000 0.941 50 Q CA -0.303 55.495 55.803 -0.007 0.000 0.912 50 Q CB 1.704 30.440 28.738 -0.004 0.000 1.192 50 Q HN 0.517 nan 8.270 nan 0.000 0.410 51 K N 2.710 123.103 120.400 -0.012 0.000 2.463 51 K HA 0.278 4.598 4.320 -0.000 0.000 0.255 51 K C 0.116 176.707 176.600 -0.014 0.000 0.942 51 K CA -0.487 55.788 56.287 -0.020 0.000 0.814 51 K CB 1.232 33.713 32.500 -0.031 0.000 1.122 51 K HN 0.478 nan 8.250 nan 0.000 0.425 52 N N 0.027 118.719 118.700 -0.013 0.000 2.331 52 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 52 N C 0.280 175.786 175.510 -0.007 0.000 1.019 52 N CA 0.621 53.669 53.050 -0.004 0.000 0.881 52 N CB 0.259 38.744 38.487 -0.003 0.000 0.972 52 N HN 0.231 nan 8.380 nan 0.000 0.435 53 V N -0.006 119.890 119.914 -0.030 0.000 2.630 53 V HA 0.381 4.500 4.120 -0.000 0.000 0.305 53 V C 0.054 176.084 176.094 -0.107 0.000 1.046 53 V CA -0.744 61.521 62.300 -0.058 0.000 0.934 53 V CB 1.898 33.682 31.823 -0.065 0.000 1.003 53 V HN -0.079 nan 8.190 nan 0.000 0.451 54 T N 2.705 117.136 114.554 -0.205 0.000 2.815 54 T HA 0.380 4.730 4.350 -0.000 0.000 0.289 54 T C -0.272 174.134 174.700 -0.491 0.000 1.000 54 T CA -0.194 61.716 62.100 -0.317 0.000 0.958 54 T CB 1.252 69.929 68.868 -0.318 0.000 0.944 54 T HN 0.780 nan 8.240 nan 0.000 0.442 55 S N 3.858 119.384 115.700 -0.289 0.000 2.433 55 S HA 0.462 4.932 4.470 -0.000 0.000 0.310 55 S C -0.400 174.112 174.600 -0.147 0.000 1.097 55 S CA -0.847 57.215 58.200 -0.230 0.000 1.103 55 S CB 0.361 63.482 63.200 -0.131 0.000 0.992 55 S HN 0.749 nan 8.310 nan 0.000 0.469 56 E N 2.754 122.880 120.200 -0.124 0.000 2.171 56 E HA 0.696 5.046 4.350 -0.000 0.000 0.271 56 E C -0.964 175.641 176.600 0.009 0.000 0.916 56 E CA -0.982 55.415 56.400 -0.006 0.000 0.774 56 E CB 1.582 31.323 29.700 0.067 0.000 1.128 56 E HN 0.504 nan 8.360 nan 0.000 0.403 57 S N 1.581 117.297 115.700 0.027 0.000 2.541 57 S HA 0.598 5.067 4.470 -0.000 0.000 0.271 57 S C -0.705 173.865 174.600 -0.049 0.000 1.133 57 S CA -0.873 57.320 58.200 -0.013 0.000 0.876 57 S CB 1.977 65.184 63.200 0.013 0.000 1.105 57 S HN 0.556 nan 8.310 nan 0.000 0.470 58 T N 0.119 114.642 114.554 -0.052 0.000 2.916 58 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 58 T C -1.258 173.380 174.700 -0.103 0.000 1.064 58 T CA -0.371 61.685 62.100 -0.074 0.000 1.011 58 T CB 0.875 69.736 68.868 -0.012 0.000 1.152 58 T HN 0.960 nan 8.240 nan 0.000 0.510 59 c N 1.568 120.085 118.600 -0.137 0.000 2.888 59 c HA 0.542 5.112 4.570 -0.000 0.000 0.308 59 c C 0.233 174.251 174.090 -0.122 0.000 1.213 59 c CA -1.211 55.043 56.329 -0.125 0.000 1.461 59 c CB 0.883 43.299 42.510 -0.156 0.000 1.934 59 c HN 1.067 nan 8.230 nan 0.000 0.474 60 c N 4.446 123.001 118.600 -0.075 0.000 2.595 60 c HA 0.550 5.120 4.570 -0.000 0.000 0.374 60 c C 0.406 174.453 174.090 -0.072 0.000 1.250 60 c CA 0.199 56.495 56.329 -0.056 0.000 1.595 60 c CB -2.417 40.083 42.510 -0.016 0.000 2.257 60 c HN 0.739 nan 8.230 nan 0.000 0.568 61 V N 4.158 124.011 119.914 -0.101 0.000 3.074 61 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 61 V C 0.141 176.202 176.094 -0.055 0.000 1.117 61 V CA -0.696 61.538 62.300 -0.110 0.000 1.014 61 V CB 1.485 33.207 31.823 -0.169 0.000 1.057 61 V HN 0.993 nan 8.190 nan 0.000 0.438 62 A N 1.728 124.432 122.820 -0.193 0.000 2.409 62 A HA 0.445 4.765 4.320 -0.000 0.000 0.267 62 A C 0.923 178.507 177.584 -0.000 0.000 1.127 62 A CA 0.131 52.003 52.037 -0.276 0.000 0.795 62 A CB 0.353 18.802 19.000 -0.918 0.000 1.061 62 A HN 1.075 nan 8.150 nan 0.000 0.502 63 K N 1.736 122.138 120.400 0.004 0.000 2.029 63 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 63 K C 0.758 177.324 176.600 -0.057 0.000 1.042 63 K CA 1.447 57.657 56.287 -0.128 0.000 0.949 63 K CB -0.032 32.195 32.500 -0.456 0.000 0.740 63 K HN 0.818 nan 8.250 nan 0.000 0.442 64 S N -0.505 115.175 115.700 -0.033 0.000 2.532 64 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 64 S C -0.950 173.724 174.600 0.122 0.000 1.083 64 S CA -0.908 57.270 58.200 -0.037 0.000 1.025 64 S CB 1.269 64.433 63.200 -0.060 0.000 1.056 64 S HN 0.332 nan 8.310 nan 0.000 0.494 65 Y N -1.188 119.130 120.300 0.030 0.000 2.558 65 Y HA 0.580 5.130 4.550 -0.000 0.000 0.333 65 Y C -1.377 174.552 175.900 0.049 0.000 1.125 65 Y CA -1.223 56.926 58.100 0.081 0.000 1.039 65 Y CB 0.655 39.219 38.460 0.173 0.000 1.331 65 Y HN 0.608 nan 8.280 nan 0.000 0.456 66 N N 2.651 121.480 118.700 0.214 0.000 2.456 66 N HA 0.262 5.002 4.740 -0.000 0.000 0.288 66 N C -0.992 174.645 175.510 0.212 0.000 1.059 66 N CA -0.795 52.336 53.050 0.135 0.000 0.946 66 N CB 2.044 40.577 38.487 0.078 0.000 1.150 66 N HN 0.669 nan 8.380 nan 0.000 0.479 67 R N 2.477 123.083 120.500 0.177 0.000 2.419 67 R HA 0.162 4.502 4.340 -0.000 0.000 0.305 67 R C -0.200 176.147 176.300 0.078 0.000 1.242 67 R CA -0.366 55.826 56.100 0.154 0.000 1.105 67 R CB -0.283 30.110 30.300 0.156 0.000 1.116 67 R HN 0.436 nan 8.270 nan 0.000 0.523 68 V N 0.595 120.541 119.914 0.054 0.000 2.966 68 V HA 0.607 4.726 4.120 -0.000 0.000 0.317 68 V C -0.130 175.986 176.094 0.037 0.000 1.070 68 V CA -0.550 61.773 62.300 0.039 0.000 1.008 68 V CB 2.011 33.855 31.823 0.035 0.000 1.070 68 V HN 0.444 nan 8.190 nan 0.000 0.457 69 T N 3.093 117.675 114.554 0.047 0.000 2.794 69 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 69 T C -0.099 174.652 174.700 0.084 0.000 0.987 69 T CA -0.221 61.918 62.100 0.064 0.000 0.993 69 T CB 1.186 70.084 68.868 0.050 0.000 0.939 69 T HN 1.236 nan 8.240 nan 0.000 0.449 70 V N 1.891 121.885 119.914 0.133 0.000 3.177 70 V HA 0.562 4.682 4.120 -0.000 0.000 0.319 70 V C 1.589 177.781 176.094 0.164 0.000 1.125 70 V CA -1.146 61.247 62.300 0.156 0.000 1.029 70 V CB 1.333 33.288 31.823 0.220 0.000 1.119 70 V HN 0.725 nan 8.190 nan 0.000 0.452 71 M N 2.615 122.298 119.600 0.138 0.000 2.116 71 M HA -0.062 4.417 4.480 -0.000 0.000 0.255 71 M C 1.761 178.152 176.300 0.152 0.000 1.075 71 M CA 2.715 58.084 55.300 0.114 0.000 1.087 71 M CB -1.310 31.339 32.600 0.083 0.000 1.340 71 M HN 1.045 nan 8.290 nan 0.000 0.402 72 G N -1.642 107.309 108.800 0.251 0.000 2.564 72 G HA2 0.121 4.080 3.960 -0.000 0.000 0.216 72 G HA3 0.121 4.080 3.960 -0.000 0.000 0.216 72 G C 1.212 176.276 174.900 0.273 0.000 1.124 72 G CA 0.837 46.173 45.100 0.393 0.000 0.764 72 G HN 1.158 nan 8.290 nan 0.000 0.550 73 G N -1.707 107.195 108.800 0.169 0.000 2.143 73 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 73 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 73 G C 0.224 175.097 174.900 -0.044 0.000 0.981 73 G CA 0.105 45.218 45.100 0.021 0.000 0.665 73 G HN 0.350 nan 8.290 nan 0.000 0.528 74 F N 0.754 120.744 119.950 0.067 0.000 2.370 74 F HA 0.573 5.100 4.527 -0.001 0.000 0.324 74 F C 1.153 176.965 175.800 0.020 0.000 1.116 74 F CA -0.088 57.949 58.000 0.061 0.000 1.123 74 F CB 0.942 40.020 39.000 0.130 0.000 1.238 74 F HN -0.169 nan 8.300 nan 0.000 0.536 75 K N 2.667 123.183 120.400 0.193 0.000 2.425 75 K HA 0.563 4.883 4.320 -0.000 0.000 0.259 75 K C -1.118 175.491 176.600 0.014 0.000 0.978 75 K CA -0.585 55.751 56.287 0.081 0.000 0.883 75 K CB 1.794 34.323 32.500 0.047 0.000 1.110 75 K HN 0.467 nan 8.250 nan 0.000 0.436 76 V N -0.550 119.317 119.914 -0.078 0.000 3.158 76 V HA 0.513 4.633 4.120 -0.000 0.000 0.315 76 V C -0.564 175.425 176.094 -0.174 0.000 1.148 76 V CA -1.159 60.995 62.300 -0.244 0.000 1.042 76 V CB 1.855 33.341 31.823 -0.561 0.000 1.101 76 V HN 0.639 nan 8.190 nan 0.000 0.448 77 E N 1.671 121.720 120.200 -0.251 0.000 2.174 77 E HA 0.391 4.741 4.350 -0.000 0.000 0.282 77 E C -0.996 175.487 176.600 -0.196 0.000 0.992 77 E CA -0.372 55.927 56.400 -0.169 0.000 0.803 77 E CB 1.242 30.710 29.700 -0.387 0.000 1.090 77 E HN 0.727 nan 8.360 nan 0.000 0.396 78 N N 2.370 121.062 118.700 -0.014 0.000 2.439 78 N HA 0.059 4.799 4.740 -0.000 0.000 0.249 78 N C -1.262 174.326 175.510 0.129 0.000 1.003 78 N CA -0.231 52.805 53.050 -0.025 0.000 0.942 78 N CB 0.381 38.881 38.487 0.022 0.000 1.115 78 N HN 0.445 nan 8.380 nan 0.000 0.505 79 H N 1.097 120.197 119.070 0.051 0.000 2.683 79 H HA 0.138 4.694 4.556 -0.000 0.000 0.339 79 H C 0.844 176.210 175.328 0.064 0.000 1.081 79 H CA -0.071 56.025 56.048 0.079 0.000 1.432 79 H CB 1.129 30.919 29.762 0.046 0.000 1.462 79 H HN 0.717 nan 8.280 nan 0.000 0.557 80 T N -0.467 114.202 114.554 0.192 0.000 2.958 80 T HA 0.467 4.817 4.350 -0.000 0.000 0.256 80 T C 0.432 175.171 174.700 0.064 0.000 0.983 80 T CA 0.022 62.182 62.100 0.101 0.000 0.924 80 T CB 0.632 69.541 68.868 0.069 0.000 1.136 80 T HN 0.597 nan 8.240 nan 0.000 0.506 81 A N 0.158 123.012 122.820 0.056 0.000 2.520 81 A HA 0.689 5.008 4.320 -0.000 0.000 0.298 81 A C -1.122 176.465 177.584 0.004 0.000 1.051 81 A CA -0.832 51.210 52.037 0.010 0.000 0.690 81 A CB 1.272 20.247 19.000 -0.042 0.000 1.281 81 A HN 0.466 nan 8.150 nan 0.000 0.402 82 c N 1.975 120.590 118.600 0.025 0.000 2.397 82 c HA 0.796 5.366 4.570 -0.000 0.000 0.325 82 c C -0.408 173.769 174.090 0.146 0.000 1.201 82 c CA -0.465 55.908 56.329 0.073 0.000 1.377 82 c CB 0.191 42.735 42.510 0.057 0.000 2.038 82 c HN 1.056 nan 8.230 nan 0.000 0.457 83 H N -1.237 117.814 119.070 -0.033 0.000 2.768 83 H HA 0.608 5.164 4.556 -0.000 0.000 0.371 83 H C -0.845 174.465 175.328 -0.030 0.000 1.151 83 H CA -0.839 55.195 56.048 -0.023 0.000 1.165 83 H CB 0.618 30.368 29.762 -0.020 0.000 1.722 83 H HN 0.568 nan 8.280 nan 0.000 0.543 84 c N 3.058 121.628 118.600 -0.049 0.000 2.663 84 c HA 0.334 4.904 4.570 -0.000 0.000 0.398 84 c C 0.823 174.751 174.090 -0.270 0.000 1.356 84 c CA 0.416 56.667 56.329 -0.131 0.000 1.629 84 c CB -1.199 41.289 42.510 -0.037 0.000 2.402 84 c HN 0.777 nan 8.230 nan 0.000 0.598 85 S N 2.282 117.749 115.700 -0.388 0.000 2.971 85 S HA 0.538 5.008 4.470 -0.000 0.000 0.320 85 S C -0.130 174.313 174.600 -0.262 0.000 1.111 85 S CA -0.354 57.601 58.200 -0.409 0.000 0.870 85 S CB 0.944 63.687 63.200 -0.762 0.000 1.331 85 S HN 0.662 nan 8.310 nan 0.000 0.635 86 T N 1.996 116.424 114.554 -0.210 0.000 2.933 86 T HA 0.180 4.529 4.350 -0.000 0.000 0.306 86 T C -0.023 174.503 174.700 -0.289 0.000 1.045 86 T CA 0.142 62.156 62.100 -0.144 0.000 1.143 86 T CB -0.838 68.069 68.868 0.065 0.000 1.003 86 T HN 0.605 nan 8.240 nan 0.000 0.540 87 c N 3.798 122.233 118.600 -0.275 0.000 2.401 87 c HA 0.366 4.935 4.570 -0.000 0.000 0.365 87 c C 0.919 174.958 174.090 -0.085 0.000 1.250 87 c CA -0.713 55.378 56.329 -0.396 0.000 2.131 87 c CB -0.570 41.384 42.510 -0.927 0.000 2.445 87 c HN 0.875 nan 8.230 nan 0.000 0.550 88 Y N -0.743 119.385 120.300 -0.287 0.000 2.535 88 Y HA 0.198 4.748 4.550 -0.000 0.000 0.264 88 Y C 0.918 176.584 175.900 -0.390 0.000 1.087 88 Y CA 0.150 57.978 58.100 -0.454 0.000 1.285 88 Y CB -0.377 37.559 38.460 -0.873 0.000 1.200 88 Y HN 0.710 nan 8.280 nan 0.000 0.514 89 Y N 0.488 120.948 120.300 0.267 0.000 2.736 89 Y HA 0.238 4.788 4.550 -0.000 0.000 0.293 89 Y C 1.244 177.273 175.900 0.215 0.000 1.062 89 Y CA -0.596 57.623 58.100 0.199 0.000 1.247 89 Y CB -0.479 38.047 38.460 0.110 0.000 1.200 89 Y HN 0.171 nan 8.280 nan 0.000 0.552 90 H N -1.655 117.478 119.070 0.105 0.000 2.755 90 H HA 0.397 4.953 4.556 -0.000 0.000 0.273 90 H C -0.292 175.052 175.328 0.028 0.000 1.055 90 H CA -0.543 55.542 56.048 0.061 0.000 1.191 90 H CB 0.159 29.941 29.762 0.034 0.000 1.536 90 H HN 0.195 nan 8.280 nan 0.000 0.529 91 K N 0.832 121.130 120.400 -0.168 0.000 2.132 91 K HA 0.386 4.706 4.320 -0.000 0.000 0.241 91 K C 0.463 177.017 176.600 -0.077 0.000 1.000 91 K CA -0.797 55.364 56.287 -0.209 0.000 0.911 91 K CB 1.241 33.605 32.500 -0.225 0.000 1.093 91 K HN 0.016 nan 8.250 nan 0.000 0.460 92 S N 0.000 115.654 115.700 -0.077 0.000 2.498 92 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 92 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 92 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517