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 2dsq_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIHcPPcSEE KLARcRPPVG cEELVREPGc GccATcALGL GMPcGVYTPR DATA SEQUENCE cGSGLRcYPP RGVEKPLHTL MHGQGVcMEL AEIEAIQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.633 177.584 0.082 0.000 1.274 3 A CA 0.000 52.076 52.037 0.065 0.000 0.836 3 A CB 0.000 19.089 19.000 0.148 0.000 0.831 4 I N 4.113 124.678 120.570 -0.009 0.000 2.517 4 I HA 0.257 4.429 4.170 0.002 0.000 0.285 4 I C 0.404 176.463 176.117 -0.097 0.000 1.106 4 I CA 0.641 61.935 61.300 -0.011 0.000 1.402 4 I CB -0.216 37.767 38.000 -0.028 0.000 1.399 4 I HN 0.584 nan 8.210 nan 0.000 0.535 5 H N 4.056 123.125 119.070 -0.001 0.000 2.865 5 H HA 0.336 4.892 4.556 0.000 0.000 0.372 5 H C -0.722 174.606 175.328 0.001 0.000 1.173 5 H CA -0.475 55.572 56.048 -0.000 0.000 1.147 5 H CB 2.393 32.155 29.762 -0.000 0.000 1.805 5 H HN 0.533 nan 8.280 nan 0.000 0.553 6 c N 3.582 122.269 118.600 0.145 0.000 2.676 6 c HA 0.111 4.682 4.570 0.002 0.000 0.416 6 c C -1.484 172.656 174.090 0.082 0.000 1.299 6 c CA -0.942 55.439 56.329 0.087 0.000 2.048 6 c CB -0.496 42.055 42.510 0.067 0.000 2.713 6 c HN 0.507 nan 8.230 nan 0.000 0.624 7 P HA 0.130 nan 4.420 nan 0.000 0.265 7 P C -2.256 175.059 177.300 0.025 0.000 1.193 7 P CA -0.512 62.607 63.100 0.032 0.000 0.765 7 P CB -0.414 31.300 31.700 0.023 0.000 0.823 8 P HA 0.013 nan 4.420 nan 0.000 0.266 8 P C -0.297 177.007 177.300 0.006 0.000 1.195 8 P CA -0.092 63.009 63.100 0.002 0.000 0.768 8 P CB 0.386 32.078 31.700 -0.014 0.000 0.838 9 c N 3.128 121.733 118.600 0.008 0.000 2.610 9 c HA 0.129 4.701 4.570 0.002 0.000 0.382 9 c C 1.676 175.768 174.090 0.004 0.000 1.287 9 c CA 0.013 56.347 56.329 0.008 0.000 1.640 9 c CB -1.711 40.805 42.510 0.010 0.000 2.335 9 c HN 0.691 nan 8.230 nan 0.000 0.577 10 S N 3.600 119.302 115.700 0.004 0.000 2.558 10 S HA -0.023 4.448 4.470 0.002 0.000 0.288 10 S C 1.520 176.122 174.600 0.003 0.000 1.318 10 S CA 0.173 58.374 58.200 0.003 0.000 1.056 10 S CB 0.618 63.820 63.200 0.003 0.000 0.853 10 S HN 0.833 nan 8.310 nan 0.000 0.505 11 E N 2.604 122.805 120.200 0.002 0.000 2.338 11 E HA -0.173 4.178 4.350 0.002 0.000 0.197 11 E C 1.329 177.930 176.600 0.002 0.000 1.007 11 E CA 1.381 57.782 56.400 0.002 0.000 0.849 11 E CB -0.297 29.404 29.700 0.001 0.000 0.774 11 E HN 0.849 nan 8.360 nan 0.000 0.506 12 E N 2.193 122.394 120.200 0.002 0.000 2.016 12 E HA -0.173 4.178 4.350 0.002 0.000 0.190 12 E C 2.128 178.731 176.600 0.004 0.000 0.985 12 E CA 2.152 58.554 56.400 0.003 0.000 0.802 12 E CB -0.228 29.474 29.700 0.003 0.000 0.762 12 E HN 0.318 nan 8.360 nan 0.000 0.448 13 K N 0.100 120.503 120.400 0.004 0.000 2.283 13 K HA -0.055 4.267 4.320 0.002 0.000 0.202 13 K C 1.955 178.559 176.600 0.006 0.000 1.048 13 K CA 0.858 57.148 56.287 0.006 0.000 0.948 13 K CB -0.134 32.370 32.500 0.007 0.000 0.742 13 K HN 0.188 nan 8.250 nan 0.000 0.458 14 L N 0.871 122.097 121.223 0.005 0.000 2.141 14 L HA 0.036 4.377 4.340 0.002 0.000 0.209 14 L C 2.142 179.015 176.870 0.005 0.000 1.094 14 L CA 1.914 56.757 54.840 0.005 0.000 0.763 14 L CB -0.984 41.077 42.059 0.005 0.000 0.908 14 L HN 0.453 nan 8.230 nan 0.000 0.437 15 A N -0.653 122.169 122.820 0.004 0.000 2.178 15 A HA 0.017 4.338 4.320 0.002 0.000 0.211 15 A C 2.448 180.035 177.584 0.004 0.000 1.157 15 A CA 0.915 52.954 52.037 0.004 0.000 0.780 15 A CB -0.488 18.514 19.000 0.003 0.000 0.828 15 A HN 0.399 nan 8.150 nan 0.000 0.476 16 R N -0.943 119.560 120.500 0.004 0.000 2.200 16 R HA 0.127 4.468 4.340 0.002 0.000 0.208 16 R C 0.979 177.282 176.300 0.005 0.000 1.033 16 R CA 0.979 57.081 56.100 0.004 0.000 1.000 16 R CB -1.856 28.447 30.300 0.005 0.000 0.906 16 R HN 0.522 nan 8.270 nan 0.000 0.462 17 c N 2.019 120.623 118.600 0.006 0.000 2.611 17 c HA 0.315 4.886 4.570 0.002 0.000 0.416 17 c C 1.012 175.106 174.090 0.006 0.000 1.366 17 c CA -0.586 55.747 56.329 0.007 0.000 1.761 17 c CB -0.221 42.293 42.510 0.007 0.000 2.619 17 c HN 0.812 nan 8.230 nan 0.000 0.606 18 R N 4.372 124.876 120.500 0.006 0.000 2.404 18 R HA 0.565 4.907 4.340 0.002 0.000 0.291 18 R C -2.717 173.587 176.300 0.006 0.000 1.025 18 R CA -0.961 55.142 56.100 0.006 0.000 0.991 18 R CB 0.071 30.374 30.300 0.006 0.000 1.053 18 R HN 0.472 nan 8.270 nan 0.000 0.479 19 P HA 0.250 nan 4.420 nan 0.000 0.287 19 P C -2.455 174.848 177.300 0.006 0.000 1.307 19 P CA -1.588 61.516 63.100 0.006 0.000 0.777 19 P CB 0.619 32.322 31.700 0.005 0.000 0.883 20 P HA 0.037 nan 4.420 nan 0.000 0.267 20 P C -0.293 177.011 177.300 0.006 0.000 1.205 20 P CA -0.131 62.973 63.100 0.007 0.000 0.765 20 P CB 0.448 32.152 31.700 0.008 0.000 0.828 21 V N 3.957 123.874 119.914 0.006 0.000 2.432 21 V HA 0.508 4.630 4.120 0.002 0.000 0.271 21 V C 0.839 176.936 176.094 0.006 0.000 1.046 21 V CA 0.663 62.967 62.300 0.005 0.000 0.945 21 V CB -0.302 31.524 31.823 0.005 0.000 0.992 21 V HN 0.942 nan 8.190 nan 0.000 0.471 22 G N 5.328 114.131 108.800 0.005 0.000 2.353 22 G HA2 -0.194 3.767 3.960 0.002 0.000 0.294 22 G HA3 -0.194 3.767 3.960 0.002 0.000 0.294 22 G C -0.046 174.857 174.900 0.006 0.000 1.077 22 G CA 0.016 45.119 45.100 0.005 0.000 1.098 22 G HN 1.122 nan 8.290 nan 0.000 0.511 23 c N 0.385 118.988 118.600 0.006 0.000 2.391 23 c HA 0.561 5.133 4.570 0.002 0.000 0.339 23 c C 1.659 175.753 174.090 0.005 0.000 1.205 23 c CA -0.872 55.461 56.329 0.006 0.000 1.937 23 c CB 1.767 44.281 42.510 0.007 0.000 2.341 23 c HN 0.629 nan 8.230 nan 0.000 0.516 24 E N 0.665 120.868 120.200 0.005 0.000 2.204 24 E HA -0.105 4.247 4.350 0.002 0.000 0.195 24 E C 0.444 177.047 176.600 0.004 0.000 0.990 24 E CA 1.212 57.615 56.400 0.005 0.000 0.821 24 E CB 0.310 30.013 29.700 0.005 0.000 0.750 24 E HN 0.809 nan 8.360 nan 0.000 0.477 25 E N -0.402 119.801 120.200 0.005 0.000 2.400 25 E HA 0.251 4.602 4.350 0.002 0.000 0.285 25 E C -1.594 175.010 176.600 0.006 0.000 1.005 25 E CA -0.276 56.127 56.400 0.005 0.000 0.816 25 E CB 1.129 30.831 29.700 0.005 0.000 1.220 25 E HN -0.100 nan 8.360 nan 0.000 0.426 26 L N 3.584 124.811 121.223 0.006 0.000 2.309 26 L HA 0.715 5.056 4.340 0.002 0.000 0.282 26 L C -0.050 176.824 176.870 0.007 0.000 1.036 26 L CA -0.910 53.934 54.840 0.007 0.000 0.806 26 L CB 1.461 43.524 42.059 0.007 0.000 1.220 26 L HN 0.460 nan 8.230 nan 0.000 0.429 27 V N 0.126 120.045 119.914 0.009 0.000 3.167 27 V HA 0.626 4.747 4.120 0.002 0.000 0.310 27 V C -0.414 175.687 176.094 0.011 0.000 1.207 27 V CA -1.284 61.021 62.300 0.009 0.000 1.059 27 V CB 1.821 33.649 31.823 0.009 0.000 1.079 27 V HN 0.820 nan 8.190 nan 0.000 0.446 28 R N 0.800 121.307 120.500 0.011 0.000 2.543 28 R HA 0.284 4.625 4.340 0.002 0.000 0.277 28 R C 0.232 176.541 176.300 0.015 0.000 1.074 28 R CA 0.071 56.179 56.100 0.013 0.000 1.076 28 R CB 0.347 30.655 30.300 0.014 0.000 0.993 28 R HN 0.855 nan 8.270 nan 0.000 0.459 29 E N 3.938 124.149 120.200 0.018 0.000 2.492 29 E HA -0.042 4.309 4.350 0.002 0.000 0.266 29 E C -2.005 174.610 176.600 0.026 0.000 1.047 29 E CA -0.944 55.469 56.400 0.023 0.000 0.968 29 E CB 0.111 29.825 29.700 0.024 0.000 0.960 29 E HN 0.552 nan 8.360 nan 0.000 0.452 30 P HA -0.088 nan 4.420 nan 0.000 0.265 30 P C 0.467 177.795 177.300 0.046 0.000 1.187 30 P CA 1.155 64.280 63.100 0.042 0.000 0.766 30 P CB 0.488 32.233 31.700 0.076 0.000 0.820 31 G N 2.029 110.851 108.800 0.036 0.000 2.531 31 G HA2 -0.279 3.682 3.960 0.002 0.000 0.274 31 G HA3 -0.279 3.682 3.960 0.002 0.000 0.274 31 G C -0.028 174.888 174.900 0.027 0.000 1.159 31 G CA 0.166 45.288 45.100 0.037 0.000 0.969 31 G HN 0.595 nan 8.290 nan 0.000 0.554 32 c N 2.856 121.475 118.600 0.031 0.000 2.429 32 c HA 0.664 5.235 4.570 0.002 0.000 0.310 32 c C 1.479 175.585 174.090 0.027 0.000 1.446 32 c CA -0.213 56.133 56.329 0.029 0.000 1.747 32 c CB -0.859 41.669 42.510 0.030 0.000 2.865 32 c HN 1.074 nan 8.230 nan 0.000 0.554 33 G N -0.777 108.039 108.800 0.026 0.000 2.606 33 G HA2 0.336 4.298 3.960 0.002 0.000 0.252 33 G HA3 0.336 4.298 3.960 0.002 0.000 0.252 33 G C 0.466 175.378 174.900 0.020 0.000 1.206 33 G CA -0.057 45.056 45.100 0.023 0.000 0.861 33 G HN 0.591 nan 8.290 nan 0.000 0.561 34 c N -0.108 118.502 118.600 0.017 0.000 3.183 34 c HA 0.304 4.875 4.570 0.002 0.000 0.285 34 c C 0.992 175.089 174.090 0.013 0.000 1.313 34 c CA -0.801 55.537 56.329 0.015 0.000 1.711 34 c CB -1.565 40.953 42.510 0.013 0.000 2.135 34 c HN 0.632 nan 8.230 nan 0.000 0.651 35 c N 1.155 119.763 118.600 0.013 0.000 2.354 35 c HA 0.832 5.404 4.570 0.002 0.000 0.381 35 c C 0.821 174.918 174.090 0.012 0.000 1.240 35 c CA -0.625 55.711 56.329 0.012 0.000 2.089 35 c CB 0.406 42.923 42.510 0.012 0.000 2.234 35 c HN 0.591 nan 8.230 nan 0.000 0.544 36 A N 0.844 123.671 122.820 0.011 0.000 2.303 36 A HA 0.787 5.109 4.320 0.002 0.000 0.317 36 A C 0.139 177.730 177.584 0.012 0.000 1.149 36 A CA -0.089 51.955 52.037 0.011 0.000 0.822 36 A CB 0.466 19.471 19.000 0.009 0.000 1.131 36 A HN 1.046 nan 8.150 nan 0.000 0.493 37 T N -1.800 112.762 114.554 0.013 0.000 2.907 37 T HA 0.540 4.892 4.350 0.002 0.000 0.290 37 T C 0.048 174.755 174.700 0.012 0.000 1.066 37 T CA -0.703 61.405 62.100 0.013 0.000 1.012 37 T CB 0.436 69.314 68.868 0.016 0.000 1.184 37 T HN 0.767 nan 8.240 nan 0.000 0.522 38 c N 1.825 120.432 118.600 0.012 0.000 2.689 38 c HA 0.682 5.253 4.570 0.002 0.000 0.409 38 c C 1.356 175.453 174.090 0.011 0.000 1.293 38 c CA -0.530 55.805 56.329 0.011 0.000 2.136 38 c CB -0.905 41.611 42.510 0.010 0.000 2.719 38 c HN 1.088 nan 8.230 nan 0.000 0.644 39 A N 2.754 125.580 122.820 0.010 0.000 2.293 39 A HA 0.704 5.025 4.320 0.002 0.000 0.302 39 A C -0.242 177.348 177.584 0.011 0.000 1.119 39 A CA -0.515 51.528 52.037 0.010 0.000 0.823 39 A CB 0.270 19.275 19.000 0.008 0.000 1.097 39 A HN 0.854 nan 8.150 nan 0.000 0.491 40 L N 1.614 122.844 121.223 0.012 0.000 2.436 40 L HA 0.499 4.840 4.340 0.002 0.000 0.265 40 L C 1.161 178.037 176.870 0.011 0.000 1.168 40 L CA -0.298 54.550 54.840 0.013 0.000 0.815 40 L CB 0.614 42.682 42.059 0.015 0.000 1.109 40 L HN 0.844 nan 8.230 nan 0.000 0.462 41 G N 1.132 109.938 108.800 0.011 0.000 2.642 41 G HA2 0.456 4.417 3.960 0.002 0.000 0.291 41 G HA3 0.456 4.417 3.960 0.002 0.000 0.291 41 G C -0.806 174.100 174.900 0.010 0.000 1.345 41 G CA -0.900 44.205 45.100 0.009 0.000 1.043 41 G HN 0.501 nan 8.290 nan 0.000 0.528 42 L N 0.381 121.608 121.223 0.008 0.000 2.462 42 L HA 0.387 4.728 4.340 0.002 0.000 0.272 42 L C 1.470 178.347 176.870 0.011 0.000 1.166 42 L CA 1.492 56.337 54.840 0.008 0.000 0.880 42 L CB 0.516 42.578 42.059 0.004 0.000 1.142 42 L HN 1.119 nan 8.230 nan 0.000 0.473 43 G N 3.470 112.279 108.800 0.015 0.000 2.195 43 G HA2 -0.269 3.693 3.960 0.002 0.000 0.246 43 G HA3 -0.269 3.693 3.960 0.002 0.000 0.246 43 G C 0.328 175.239 174.900 0.020 0.000 0.984 43 G CA 0.071 45.182 45.100 0.018 0.000 0.633 43 G HN 0.497 nan 8.290 nan 0.000 0.525 44 M N 1.386 120.998 119.600 0.019 0.000 2.233 44 M HA 0.288 4.770 4.480 0.002 0.000 0.350 44 M C -2.159 174.155 176.300 0.023 0.000 1.176 44 M CA -1.454 53.858 55.300 0.020 0.000 1.150 44 M CB 0.391 33.002 32.600 0.018 0.000 1.530 44 M HN -0.121 nan 8.290 nan 0.000 0.459 45 P HA 0.017 nan 4.420 nan 0.000 0.264 45 P C -1.020 176.296 177.300 0.027 0.000 1.193 45 P CA -0.184 62.932 63.100 0.028 0.000 0.763 45 P CB 0.214 31.931 31.700 0.029 0.000 0.810 46 c N 1.689 120.303 118.600 0.024 0.000 3.236 46 c HA 1.019 5.591 4.570 0.002 0.000 0.312 46 c C 0.113 174.204 174.090 0.003 0.000 1.374 46 c CA -0.337 56.002 56.329 0.016 0.000 1.455 46 c CB 1.543 44.062 42.510 0.014 0.000 1.834 46 c HN 0.710 nan 8.230 nan 0.000 0.460 47 G N -0.256 108.535 108.800 -0.016 0.000 2.554 47 G HA2 0.516 4.478 3.960 0.002 0.000 0.306 47 G HA3 0.516 4.478 3.960 0.002 0.000 0.306 47 G C -0.161 174.658 174.900 -0.135 0.000 1.320 47 G CA 0.194 45.256 45.100 -0.064 0.000 0.800 47 G HN 1.186 nan 8.290 nan 0.000 0.481 48 V N -0.448 119.289 119.914 -0.295 0.000 2.809 48 V HA 0.000 4.122 4.120 0.002 0.000 0.256 48 V C 1.397 177.170 176.094 -0.535 0.000 1.080 48 V CA 1.494 63.492 62.300 -0.503 0.000 1.102 48 V CB -0.908 30.434 31.823 -0.801 0.000 0.705 48 V HN 0.590 nan 8.190 nan 0.000 0.475 49 Y N -0.457 119.833 120.300 -0.017 0.000 2.500 49 Y HA 0.239 4.789 4.550 0.000 0.000 0.246 49 Y C 1.475 177.376 175.900 0.002 0.000 1.146 49 Y CA -0.052 58.044 58.100 -0.007 0.000 1.230 49 Y CB 0.358 38.817 38.460 -0.002 0.000 1.214 49 Y HN 0.270 nan 8.280 nan 0.000 0.526 50 T N -1.684 112.926 114.554 0.093 0.000 2.862 50 T HA 0.436 4.787 4.350 0.002 0.000 0.276 50 T C -2.570 172.156 174.700 0.042 0.000 0.974 50 T CA -2.182 59.958 62.100 0.067 0.000 0.966 50 T CB 1.358 70.253 68.868 0.046 0.000 1.072 50 T HN -0.241 nan 8.240 nan 0.000 0.538 51 P HA 0.271 nan 4.420 nan 0.000 0.271 51 P C -0.185 177.124 177.300 0.015 0.000 1.233 51 P CA -0.476 62.639 63.100 0.025 0.000 0.789 51 P CB 0.358 32.071 31.700 0.023 0.000 0.951 52 R N 0.205 120.711 120.500 0.011 0.000 2.615 52 R HA 0.305 4.646 4.340 0.002 0.000 0.270 52 R C -0.208 176.097 176.300 0.008 0.000 1.081 52 R CA -0.474 55.629 56.100 0.006 0.000 1.154 52 R CB 0.121 30.423 30.300 0.004 0.000 1.063 52 R HN 0.497 nan 8.270 nan 0.000 0.519 53 c N 1.495 120.100 118.600 0.008 0.000 2.657 53 c HA 0.254 4.826 4.570 0.002 0.000 0.404 53 c C 1.534 175.629 174.090 0.007 0.000 1.291 53 c CA -0.579 55.756 56.329 0.010 0.000 2.218 53 c CB 0.271 42.788 42.510 0.013 0.000 2.687 53 c HN 0.876 nan 8.230 nan 0.000 0.634 54 G N 1.742 110.546 108.800 0.007 0.000 2.651 54 G HA2 0.414 4.375 3.960 0.002 0.000 0.260 54 G HA3 0.414 4.375 3.960 0.002 0.000 0.260 54 G C 0.133 175.035 174.900 0.003 0.000 1.216 54 G CA -0.155 44.947 45.100 0.005 0.000 0.913 54 G HN 1.059 nan 8.290 nan 0.000 0.535 55 S N -1.231 114.470 115.700 0.001 0.000 2.568 55 S HA 0.407 4.878 4.470 0.002 0.000 0.282 55 S C 1.481 176.080 174.600 -0.003 0.000 1.338 55 S CA 0.537 58.737 58.200 -0.001 0.000 1.045 55 S CB 0.984 64.184 63.200 -0.000 0.000 0.873 55 S HN 2.410 nan 8.310 nan 0.000 0.516 56 G N 1.434 110.231 108.800 -0.006 0.000 2.234 56 G HA2 -0.221 3.741 3.960 0.002 0.000 0.260 56 G HA3 -0.221 3.741 3.960 0.002 0.000 0.260 56 G C -0.112 174.780 174.900 -0.013 0.000 0.987 56 G CA 0.397 45.490 45.100 -0.010 0.000 0.625 56 G HN 0.806 nan 8.290 nan 0.000 0.532 57 L N -0.729 120.489 121.223 -0.008 0.000 2.313 57 L HA 0.916 5.257 4.340 0.002 0.000 0.268 57 L C 0.361 177.230 176.870 -0.002 0.000 1.010 57 L CA -1.250 53.586 54.840 -0.007 0.000 0.814 57 L CB 2.094 44.154 42.059 0.001 0.000 1.304 57 L HN 0.271 nan 8.230 nan 0.000 0.441 58 R N 0.332 120.834 120.500 0.005 0.000 2.626 58 R HA 0.381 4.723 4.340 0.002 0.000 0.274 58 R C -1.500 174.841 176.300 0.068 0.000 1.031 58 R CA -0.580 55.537 56.100 0.028 0.000 0.898 58 R CB 1.752 32.066 30.300 0.024 0.000 1.222 58 R HN 0.749 nan 8.270 nan 0.000 0.455 59 c N 4.766 123.409 118.600 0.072 0.000 2.651 59 c HA 0.369 4.941 4.570 0.002 0.000 0.410 59 c C -0.842 173.350 174.090 0.170 0.000 1.372 59 c CA 0.242 56.620 56.329 0.082 0.000 1.707 59 c CB -1.077 41.447 42.510 0.025 0.000 2.501 59 c HN 0.685 nan 8.230 nan 0.000 0.598 60 Y N 5.848 126.137 120.300 -0.020 0.000 2.545 60 Y HA 0.538 5.090 4.550 0.002 0.000 0.348 60 Y C -2.212 173.680 175.900 -0.013 0.000 1.002 60 Y CA -2.259 55.830 58.100 -0.018 0.000 1.039 60 Y CB 1.921 40.373 38.460 -0.014 0.000 1.271 60 Y HN 0.530 nan 8.280 nan 0.000 0.467 61 P HA 0.219 nan 4.420 nan 0.000 0.275 61 P C -2.623 174.672 177.300 -0.008 0.000 1.227 61 P CA -1.063 61.950 63.100 -0.145 0.000 0.781 61 P CB 0.321 31.873 31.700 -0.246 0.000 0.906 62 P HA 0.152 nan 4.420 nan 0.000 0.271 62 P C -0.221 177.102 177.300 0.039 0.000 1.233 62 P CA -0.109 63.017 63.100 0.044 0.000 0.789 62 P CB 0.478 32.197 31.700 0.031 0.000 0.951 63 R N 1.363 121.892 120.500 0.048 0.000 2.351 63 R HA 0.382 4.723 4.340 0.002 0.000 0.321 63 R C 0.713 177.031 176.300 0.030 0.000 1.182 63 R CA 0.696 56.824 56.100 0.047 0.000 1.011 63 R CB -1.021 29.308 30.300 0.048 0.000 1.048 63 R HN 0.854 nan 8.270 nan 0.000 0.490 64 G N 1.836 110.651 108.800 0.024 0.000 2.270 64 G HA2 -0.229 3.733 3.960 0.002 0.000 0.224 64 G HA3 -0.229 3.733 3.960 0.002 0.000 0.224 64 G C -0.001 174.907 174.900 0.013 0.000 1.079 64 G CA -0.074 45.037 45.100 0.017 0.000 0.807 64 G HN 0.521 nan 8.290 nan 0.000 0.492 65 V N -2.059 117.861 119.914 0.009 0.000 2.686 65 V HA 0.721 4.843 4.120 0.002 0.000 0.295 65 V C 1.508 177.607 176.094 0.010 0.000 1.057 65 V CA 0.321 62.627 62.300 0.010 0.000 1.012 65 V CB 1.341 33.171 31.823 0.011 0.000 1.006 65 V HN 0.416 nan 8.190 nan 0.000 0.477 66 E N 2.999 123.207 120.200 0.013 0.000 2.085 66 E HA -0.138 4.213 4.350 0.002 0.000 0.194 66 E C 0.432 177.045 176.600 0.022 0.000 0.994 66 E CA 1.552 57.960 56.400 0.014 0.000 0.801 66 E CB -0.365 29.342 29.700 0.011 0.000 0.743 66 E HN 0.808 nan 8.360 nan 0.000 0.453 67 K N 0.977 121.399 120.400 0.036 0.000 2.679 67 K HA 0.196 4.517 4.320 0.002 0.000 0.188 67 K C -2.229 174.404 176.600 0.055 0.000 1.055 67 K CA -1.589 54.739 56.287 0.068 0.000 1.006 67 K CB 1.810 34.380 32.500 0.117 0.000 1.317 67 K HN -0.025 nan 8.250 nan 0.000 0.584 68 P HA -0.195 nan 4.420 nan 0.000 0.216 68 P C 1.260 178.507 177.300 -0.089 0.000 1.153 68 P CA 1.157 64.220 63.100 -0.063 0.000 0.858 68 P CB 0.314 31.945 31.700 -0.115 0.000 0.789 69 L N -1.469 119.697 121.223 -0.095 0.000 2.093 69 L HA -0.148 4.193 4.340 0.002 0.000 0.208 69 L C 2.927 179.673 176.870 -0.206 0.000 1.085 69 L CA 1.339 56.077 54.840 -0.170 0.000 0.755 69 L CB -1.047 40.893 42.059 -0.199 0.000 0.904 69 L HN 0.103 nan 8.230 nan 0.000 0.435 70 H N -0.581 118.443 119.070 -0.077 0.000 2.428 70 H HA -0.110 4.448 4.556 0.003 0.000 0.296 70 H C 2.430 177.738 175.328 -0.033 0.000 1.062 70 H CA 2.013 58.014 56.048 -0.079 0.000 1.350 70 H CB -0.036 29.756 29.762 0.049 0.000 1.403 70 H HN 0.434 nan 8.280 nan 0.000 0.533 71 T N -0.689 113.937 114.554 0.120 0.000 2.821 71 T HA -0.076 4.275 4.350 0.002 0.000 0.267 71 T C 2.280 176.988 174.700 0.013 0.000 1.046 71 T CA 0.656 62.817 62.100 0.101 0.000 1.139 71 T CB -0.580 68.322 68.868 0.056 0.000 0.871 71 T HN 0.164 nan 8.240 nan 0.000 0.454 72 L N -0.198 120.980 121.223 -0.074 0.000 2.046 72 L HA -0.046 4.296 4.340 0.002 0.000 0.208 72 L C 3.058 179.820 176.870 -0.180 0.000 1.077 72 L CA 1.315 56.080 54.840 -0.126 0.000 0.747 72 L CB -0.620 41.336 42.059 -0.171 0.000 0.896 72 L HN 0.274 nan 8.230 nan 0.000 0.432 73 M N -0.745 118.698 119.600 -0.263 0.000 2.149 73 M HA -0.205 4.277 4.480 0.002 0.000 0.261 73 M C 1.533 177.709 176.300 -0.207 0.000 1.064 73 M CA 1.785 56.876 55.300 -0.349 0.000 1.102 73 M CB -1.375 30.941 32.600 -0.473 0.000 1.369 73 M HN 0.326 nan 8.290 nan 0.000 0.408 74 H N -0.731 118.389 119.070 0.084 0.000 2.537 74 H HA 0.385 4.943 4.556 0.003 0.000 0.295 74 H C 1.193 176.563 175.328 0.070 0.000 1.054 74 H CA 0.161 56.272 56.048 0.105 0.000 1.156 74 H CB -0.402 29.415 29.762 0.092 0.000 1.468 74 H HN 0.583 nan 8.280 nan 0.000 0.551 75 G N 1.286 110.148 108.800 0.104 0.000 2.203 75 G HA2 -0.394 3.567 3.960 0.002 0.000 0.263 75 G HA3 -0.394 3.567 3.960 0.002 0.000 0.263 75 G C 0.747 175.684 174.900 0.061 0.000 1.012 75 G CA 0.406 45.547 45.100 0.069 0.000 0.749 75 G HN 0.536 nan 8.290 nan 0.000 0.512 76 Q N -0.101 119.739 119.800 0.067 0.000 2.247 76 Q HA 0.391 4.732 4.340 0.002 0.000 0.205 76 Q C 1.741 177.759 176.000 0.030 0.000 0.896 76 Q CA 0.102 55.937 55.803 0.053 0.000 0.950 76 Q CB 0.477 29.256 28.738 0.069 0.000 1.054 76 Q HN 0.580 nan 8.270 nan 0.000 0.482 77 G N 0.130 108.938 108.800 0.014 0.000 2.651 77 G HA2 0.321 4.283 3.960 0.002 0.000 0.260 77 G HA3 0.321 4.283 3.960 0.002 0.000 0.260 77 G C -1.039 173.878 174.900 0.029 0.000 1.216 77 G CA -0.292 44.813 45.100 0.008 0.000 0.913 77 G HN 0.146 nan 8.290 nan 0.000 0.535 78 V N -0.604 119.338 119.914 0.046 0.000 2.638 78 V HA 0.421 4.542 4.120 0.002 0.000 0.306 78 V C -0.182 175.949 176.094 0.061 0.000 1.052 78 V CA -1.040 61.289 62.300 0.049 0.000 0.885 78 V CB 1.157 33.009 31.823 0.047 0.000 0.999 78 V HN 0.915 nan 8.190 nan 0.000 0.424 79 c N 8.543 127.168 118.600 0.042 0.000 2.651 79 c HA 0.439 5.011 4.570 0.002 0.000 0.410 79 c C 0.460 174.569 174.090 0.031 0.000 1.372 79 c CA -0.196 56.155 56.329 0.037 0.000 1.707 79 c CB -1.394 41.130 42.510 0.023 0.000 2.501 79 c HN 0.830 nan 8.230 nan 0.000 0.598 80 M N 2.474 122.090 119.600 0.027 0.000 2.602 80 M HA 0.361 4.842 4.480 0.002 0.000 0.312 80 M C 0.106 176.391 176.300 -0.026 0.000 1.181 80 M CA -0.534 54.765 55.300 -0.001 0.000 0.910 80 M CB 1.322 33.913 32.600 -0.015 0.000 1.723 80 M HN 0.577 nan 8.290 nan 0.000 0.459 81 E N 1.269 121.449 120.200 -0.033 0.000 2.404 81 E HA 0.100 4.451 4.350 0.002 0.000 0.261 81 E C 0.430 176.990 176.600 -0.067 0.000 1.074 81 E CA 0.195 56.572 56.400 -0.039 0.000 0.917 81 E CB 1.041 30.723 29.700 -0.031 0.000 0.965 81 E HN 0.651 nan 8.360 nan 0.000 0.433 82 L N 2.175 123.361 121.223 -0.062 0.000 2.093 82 L HA -0.176 4.166 4.340 0.002 0.000 0.208 82 L C 2.281 179.099 176.870 -0.086 0.000 1.085 82 L CA 1.428 56.219 54.840 -0.081 0.000 0.755 82 L CB -0.314 41.711 42.059 -0.057 0.000 0.904 82 L HN 0.599 nan 8.230 nan 0.000 0.435 83 A N -0.385 122.397 122.820 -0.063 0.000 1.930 83 A HA -0.252 4.069 4.320 0.002 0.000 0.217 83 A C 2.279 179.823 177.584 -0.068 0.000 1.175 83 A CA 1.760 53.763 52.037 -0.056 0.000 0.627 83 A CB -0.479 18.498 19.000 -0.039 0.000 0.815 83 A HN 0.474 nan 8.150 nan 0.000 0.443 84 E N -0.140 120.018 120.200 -0.070 0.000 2.077 84 E HA -0.183 4.168 4.350 0.002 0.000 0.193 84 E C 1.861 178.388 176.600 -0.123 0.000 0.989 84 E CA 1.346 57.702 56.400 -0.074 0.000 0.800 84 E CB -0.211 29.454 29.700 -0.057 0.000 0.746 84 E HN 0.675 nan 8.360 nan 0.000 0.452 85 I N 1.412 121.868 120.570 -0.191 0.000 2.202 85 I HA -0.260 3.912 4.170 0.002 0.000 0.242 85 I C 2.451 178.396 176.117 -0.286 0.000 1.091 85 I CA 1.643 62.723 61.300 -0.366 0.000 1.368 85 I CB -0.373 37.322 38.000 -0.508 0.000 1.058 85 I HN 0.238 nan 8.210 nan 0.000 0.410 86 E N 1.610 121.702 120.200 -0.180 0.000 2.418 86 E HA -0.097 4.254 4.350 0.002 0.000 0.197 86 E C 1.889 178.443 176.600 -0.077 0.000 1.026 86 E CA 0.907 57.239 56.400 -0.114 0.000 0.862 86 E CB -0.136 29.516 29.700 -0.080 0.000 0.799 86 E HN 0.456 nan 8.360 nan 0.000 0.518 87 A N 1.213 123.987 122.820 -0.077 0.000 2.123 87 A HA 0.106 4.427 4.320 0.002 0.000 0.214 87 A C 1.994 179.556 177.584 -0.035 0.000 1.152 87 A CA 0.338 52.346 52.037 -0.047 0.000 0.728 87 A CB -0.304 18.672 19.000 -0.041 0.000 0.814 87 A HN 0.294 nan 8.150 nan 0.000 0.464 88 I N -0.646 119.894 120.570 -0.050 0.000 3.578 88 I HA -0.030 4.141 4.170 0.002 0.000 0.295 88 I C 1.038 177.166 176.117 0.018 0.000 1.280 88 I CA 0.209 61.504 61.300 -0.007 0.000 1.347 88 I CB -0.060 37.948 38.000 0.013 0.000 1.051 88 I HN 0.382 nan 8.210 nan 0.000 0.460 89 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 89 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 89 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 89 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 89 Q HN 0.000 nan 8.270 nan 0.000 0.481