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 3i8f_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIIcGcGN VIETYSTKPE IYVEVcSKcH PFYTGQQRFV DATA SEQUENCE DTEGRVERFQ RRYGDSYRKG R 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.371 176.300 0.118 0.000 0.000 1 M CA 0.000 55.333 55.300 0.055 0.000 0.000 1 M CB 0.000 32.625 32.600 0.041 0.000 0.000 2 K N -0.237 120.254 120.400 0.152 0.000 2.712 2 K HA 0.490 4.810 4.320 0.000 0.000 0.311 2 K C -0.886 175.790 176.600 0.128 0.000 1.218 2 K CA -0.275 56.184 56.287 0.287 0.000 0.987 2 K CB -0.167 32.495 32.500 0.269 0.000 3.372 2 K HN 0.756 nan 8.250 nan 0.000 1.126 3 E N 0.871 121.060 120.200 -0.017 0.000 7.393 3 E HA -0.081 4.269 4.350 0.000 0.000 0.240 3 E C 0.433 176.978 176.600 -0.091 0.000 0.908 3 E CA 1.154 57.525 56.400 -0.048 0.000 1.573 3 E CB -1.654 28.045 29.700 -0.002 0.000 0.911 3 E HN 0.803 nan 8.360 nan 0.000 0.268 4 G N 3.014 111.719 108.800 -0.158 0.000 2.581 4 G HA2 -0.300 3.660 3.960 0.000 0.000 0.289 4 G HA3 -0.300 3.660 3.960 0.000 0.000 0.289 4 G C 1.175 175.971 174.900 -0.173 0.000 1.303 4 G CA 1.152 46.164 45.100 -0.148 0.000 0.931 4 G HN 1.277 nan 8.290 nan 0.000 0.555 5 I N -2.266 118.290 120.570 -0.023 0.000 4.300 5 I HA -0.317 3.853 4.170 0.000 0.000 0.079 5 I C 0.950 177.167 176.117 0.167 0.000 0.562 5 I CA 2.369 63.736 61.300 0.112 0.000 1.126 5 I CB -1.261 36.895 38.000 0.261 0.000 1.002 5 I HN 1.228 nan 8.210 nan 0.000 0.174 6 H N -0.219 118.855 119.070 0.007 0.000 2.535 6 H HA 0.519 5.075 4.556 0.000 0.000 0.232 6 H C -2.618 172.717 175.328 0.010 0.000 1.405 6 H CA -2.052 54.001 56.048 0.008 0.000 1.224 6 H CB -0.801 28.965 29.762 0.007 0.000 1.763 6 H HN 0.151 nan 8.280 nan 0.000 0.529 7 P HA -0.180 nan 4.420 nan 0.000 0.255 7 P C 0.878 178.148 177.300 -0.049 0.000 1.123 7 P CA 0.810 63.855 63.100 -0.092 0.000 0.766 7 P CB 0.657 32.334 31.700 -0.037 0.000 0.705 8 K N 1.238 121.597 120.400 -0.068 0.000 2.746 8 K HA -0.175 4.145 4.320 0.000 0.000 0.151 8 K C 0.247 176.865 176.600 0.029 0.000 1.225 8 K CA 1.027 57.304 56.287 -0.016 0.000 0.932 8 K CB -0.123 32.369 32.500 -0.012 0.000 0.587 8 K HN 0.538 nan 8.250 nan 0.000 0.986 9 L N -0.596 120.656 121.223 0.049 0.000 2.639 9 L HA 0.342 4.682 4.340 0.000 0.000 0.264 9 L C -1.469 175.469 176.870 0.113 0.000 0.948 9 L CA -0.678 54.214 54.840 0.087 0.000 0.912 9 L CB 1.718 43.837 42.059 0.100 0.000 1.294 9 L HN 0.194 nan 8.230 nan 0.000 0.412 10 V N 5.926 125.903 119.914 0.106 0.000 2.628 10 V HA 0.642 4.762 4.120 0.000 0.000 0.306 10 V C -1.968 174.177 176.094 0.085 0.000 1.045 10 V CA -1.460 60.901 62.300 0.100 0.000 0.905 10 V CB 2.050 33.902 31.823 0.049 0.000 0.997 10 V HN 0.683 nan 8.190 nan 0.000 0.436 11 P HA 0.599 nan 4.420 nan 0.000 0.275 11 P C -0.400 176.829 177.300 -0.119 0.000 1.266 11 P CA 0.200 63.224 63.100 -0.127 0.000 0.793 11 P CB 1.901 33.565 31.700 -0.059 0.000 1.074 12 A N 0.299 123.009 122.820 -0.183 0.000 5.327 12 A HA 0.501 4.821 4.320 0.000 0.000 0.105 12 A C -1.234 176.276 177.584 -0.123 0.000 1.178 12 A CA -0.416 51.555 52.037 -0.111 0.000 1.782 12 A CB 0.338 19.295 19.000 -0.073 0.000 2.452 12 A HN 0.478 nan 8.150 nan 0.000 1.125 13 R N -0.679 119.769 120.500 -0.087 0.000 2.536 13 R HA 0.568 4.908 4.340 0.000 0.000 0.269 13 R C -1.662 174.616 176.300 -0.036 0.000 1.113 13 R CA -0.248 55.811 56.100 -0.069 0.000 0.948 13 R CB 2.084 32.358 30.300 -0.044 0.000 1.237 13 R HN 0.735 nan 8.270 nan 0.000 0.441 14 I N 3.915 124.466 120.570 -0.032 0.000 2.312 14 I HA 0.275 4.445 4.170 0.000 0.000 0.290 14 I C -0.380 175.754 176.117 0.027 0.000 1.008 14 I CA -1.077 60.224 61.300 0.001 0.000 1.226 14 I CB 0.782 38.774 38.000 -0.014 0.000 1.371 14 I HN 0.583 nan 8.210 nan 0.000 0.468 15 I N 8.669 129.293 120.570 0.091 0.000 2.755 15 I HA -0.065 4.105 4.170 0.000 0.000 0.303 15 I C 0.744 176.925 176.117 0.107 0.000 1.168 15 I CA 0.617 62.008 61.300 0.152 0.000 1.588 15 I CB -0.965 37.213 38.000 0.297 0.000 1.509 15 I HN 0.560 nan 8.210 nan 0.000 0.734 16 c N 4.542 123.159 118.600 0.028 0.000 2.641 16 c HA 0.138 4.708 4.570 0.000 0.000 0.412 16 c C 1.928 176.017 174.090 -0.003 0.000 1.312 16 c CA 0.060 56.375 56.329 -0.024 0.000 1.838 16 c CB -0.417 42.084 42.510 -0.014 0.000 2.682 16 c HN 0.961 nan 8.230 nan 0.000 0.627 17 G N 2.481 111.237 108.800 -0.074 0.000 3.374 17 G HA2 0.231 4.191 3.960 0.000 0.000 0.252 17 G HA3 0.231 4.191 3.960 0.000 0.000 0.252 17 G C 0.775 175.700 174.900 0.042 0.000 1.326 17 G CA 0.597 45.689 45.100 -0.013 0.000 1.133 17 G HN 1.193 nan 8.290 nan 0.000 0.528 18 c N -3.668 114.955 118.600 0.037 0.000 3.478 18 c HA 0.669 5.239 4.570 0.000 0.000 0.456 18 c C 1.427 175.529 174.090 0.021 0.000 1.344 18 c CA 1.232 57.578 56.329 0.030 0.000 2.265 18 c CB 0.271 42.791 42.510 0.017 0.000 2.855 18 c HN 0.412 nan 8.230 nan 0.000 0.464 19 G N 0.634 109.438 108.800 0.007 0.000 3.359 19 G HA2 0.540 4.500 3.960 0.000 0.000 0.187 19 G HA3 0.540 4.500 3.960 0.000 0.000 0.187 19 G C -1.281 173.624 174.900 0.007 0.000 1.294 19 G CA 0.571 45.670 45.100 -0.002 0.000 0.769 19 G HN 0.751 nan 8.290 nan 0.000 0.733 20 N N 0.058 118.752 118.700 -0.009 0.000 3.429 20 N HA 0.157 4.897 4.740 0.000 0.000 0.221 20 N C -1.029 174.469 175.510 -0.020 0.000 1.195 20 N CA -0.244 52.804 53.050 -0.004 0.000 0.938 20 N CB 1.357 39.847 38.487 0.005 0.000 1.609 20 N HN 0.639 nan 8.380 nan 0.000 0.704 21 V N 2.737 122.637 119.914 -0.025 0.000 2.498 21 V HA 0.483 4.603 4.120 0.000 0.000 0.279 21 V C 2.024 178.090 176.094 -0.048 0.000 1.048 21 V CA -0.585 61.695 62.300 -0.032 0.000 0.967 21 V CB 0.724 32.531 31.823 -0.028 0.000 0.988 21 V HN 0.511 nan 8.190 nan 0.000 0.473 22 I N 1.125 121.663 120.570 -0.055 0.000 2.104 22 I HA -0.044 4.126 4.170 0.000 0.000 0.218 22 I C 2.112 178.128 176.117 -0.167 0.000 1.048 22 I CA 1.410 62.656 61.300 -0.091 0.000 1.344 22 I CB -0.416 37.544 38.000 -0.067 0.000 1.116 22 I HN 0.850 nan 8.210 nan 0.000 0.392 23 E N -0.307 119.783 120.200 -0.184 0.000 3.498 23 E HA -0.337 4.013 4.350 0.000 0.000 0.442 23 E C 0.824 176.823 176.600 -1.001 0.000 1.565 23 E CA 2.096 58.295 56.400 -0.335 0.000 1.284 23 E CB -1.477 28.174 29.700 -0.080 0.000 1.343 23 E HN 0.735 nan 8.360 nan 0.000 0.403 24 T N -2.907 111.308 114.554 -0.564 0.000 14.161 24 T HA -0.343 4.007 4.350 0.000 0.000 0.419 24 T C 0.694 175.158 174.700 -0.394 0.000 1.441 24 T CA 2.676 64.503 62.100 -0.456 0.000 2.332 24 T CB -1.402 67.213 68.868 -0.421 0.000 2.758 24 T HN 0.825 nan 8.240 nan 0.000 0.253 25 Y N -0.435 119.872 120.300 0.013 0.000 2.847 25 Y HA -0.285 4.265 4.550 0.000 0.000 0.469 25 Y C 2.079 177.988 175.900 0.015 0.000 1.185 25 Y CA 1.938 60.046 58.100 0.014 0.000 2.602 25 Y CB -2.585 35.883 38.460 0.014 0.000 1.192 25 Y HN 1.976 nan 8.280 nan 0.000 0.620 26 S N 0.214 116.037 115.700 0.206 0.000 4.030 26 S HA -0.371 4.099 4.470 0.000 0.000 0.538 26 S C 1.071 175.723 174.600 0.085 0.000 1.208 26 S CA 3.892 62.160 58.200 0.113 0.000 3.559 26 S CB -1.571 61.673 63.200 0.073 0.000 2.148 26 S HN 1.737 nan 8.310 nan 0.000 0.632 27 T N -3.993 110.595 114.554 0.057 0.000 3.092 27 T HA 0.377 4.727 4.350 0.000 0.000 0.273 27 T C -0.104 174.614 174.700 0.030 0.000 0.898 27 T CA -0.255 61.870 62.100 0.043 0.000 0.868 27 T CB 0.017 68.908 68.868 0.039 0.000 1.228 27 T HN 0.659 nan 8.240 nan 0.000 0.555 28 K N 3.132 123.548 120.400 0.027 0.000 2.334 28 K HA 0.345 4.665 4.320 0.000 0.000 0.265 28 K C -1.893 174.712 176.600 0.008 0.000 1.039 28 K CA -2.324 53.974 56.287 0.019 0.000 0.920 28 K CB 2.007 34.521 32.500 0.023 0.000 1.160 28 K HN 0.011 nan 8.250 nan 0.000 0.451 29 P HA -0.185 nan 4.420 nan 0.000 0.214 29 P C -0.485 176.805 177.300 -0.016 0.000 1.163 29 P CA 1.320 64.412 63.100 -0.014 0.000 0.883 29 P CB 0.354 32.048 31.700 -0.010 0.000 0.788 30 E N 0.222 120.422 120.200 -0.000 0.000 2.121 30 E HA 0.413 4.763 4.350 0.000 0.000 0.255 30 E C -0.208 176.413 176.600 0.035 0.000 0.906 30 E CA -0.427 55.980 56.400 0.011 0.000 0.745 30 E CB 0.857 30.561 29.700 0.008 0.000 1.155 30 E HN 0.239 nan 8.360 nan 0.000 0.424 31 I N 1.725 122.321 120.570 0.044 0.000 2.577 31 I HA 0.320 4.490 4.170 0.000 0.000 0.305 31 I C -0.690 175.508 176.117 0.136 0.000 0.986 31 I CA -1.208 60.133 61.300 0.070 0.000 1.189 31 I CB 0.964 38.986 38.000 0.036 0.000 1.355 31 I HN 0.408 nan 8.210 nan 0.000 0.476 32 Y N 4.625 124.923 120.300 -0.003 0.000 2.328 32 Y HA 0.606 5.156 4.550 0.000 0.000 0.333 32 Y C -1.055 174.847 175.900 0.004 0.000 0.958 32 Y CA -0.887 57.212 58.100 -0.001 0.000 1.167 32 Y CB 1.345 39.805 38.460 0.000 0.000 1.151 32 Y HN 0.243 nan 8.280 nan 0.000 0.470 33 V N 7.551 127.159 119.914 -0.510 0.000 2.483 33 V HA 0.263 4.383 4.120 0.000 0.000 0.295 33 V C 0.398 176.079 176.094 -0.688 0.000 1.035 33 V CA -0.629 61.395 62.300 -0.460 0.000 0.896 33 V CB 1.540 33.242 31.823 -0.203 0.000 0.986 33 V HN 0.910 nan 8.190 nan 0.000 0.447 34 E N 4.515 124.434 120.200 -0.468 0.000 2.993 34 E HA -0.058 4.292 4.350 0.000 0.000 0.408 34 E C 0.932 177.428 176.600 -0.173 0.000 0.684 34 E CA 0.560 56.772 56.400 -0.313 0.000 2.506 34 E CB -0.675 28.939 29.700 -0.142 0.000 1.463 34 E HN 0.659 nan 8.360 nan 0.000 0.530 35 V N 0.107 119.976 119.914 -0.075 0.000 2.678 35 V HA -0.129 3.991 4.120 0.000 0.000 0.304 35 V C 1.102 177.178 176.094 -0.030 0.000 1.086 35 V CA -0.259 62.032 62.300 -0.015 0.000 1.246 35 V CB -0.243 31.594 31.823 0.024 0.000 0.861 35 V HN 0.632 nan 8.190 nan 0.000 0.491 36 c N 5.042 123.638 118.600 -0.007 0.000 2.490 36 c HA 0.045 4.615 4.570 0.000 0.000 0.315 36 c C 2.303 176.398 174.090 0.008 0.000 1.493 36 c CA 1.009 57.331 56.329 -0.011 0.000 1.572 36 c CB -2.971 39.544 42.510 0.007 0.000 1.523 36 c HN 1.324 nan 8.230 nan 0.000 0.611 37 S N 0.398 116.108 115.700 0.017 0.000 4.157 37 S HA -0.368 4.102 4.470 0.000 0.000 0.538 37 S C 1.847 176.481 174.600 0.058 0.000 1.487 37 S CA 2.052 60.275 58.200 0.038 0.000 3.860 37 S CB -0.674 62.536 63.200 0.017 0.000 1.644 37 S HN 0.711 nan 8.310 nan 0.000 0.457 38 K N 0.629 121.053 120.400 0.040 0.000 1.975 38 K HA -0.041 4.279 4.320 0.000 0.000 0.224 38 K C 1.979 178.618 176.600 0.064 0.000 1.038 38 K CA 1.686 58.000 56.287 0.046 0.000 1.009 38 K CB -1.292 31.224 32.500 0.026 0.000 0.750 38 K HN 0.798 nan 8.250 nan 0.000 0.445 39 c N -0.899 117.709 118.600 0.013 0.000 5.677 39 c HA -0.265 4.305 4.570 0.000 0.000 0.324 39 c C 1.178 175.268 174.090 -0.001 0.000 2.357 39 c CA 2.133 58.434 56.329 -0.046 0.000 2.197 39 c CB -1.609 40.889 42.510 -0.020 0.000 3.127 39 c HN 0.879 nan 8.230 nan 0.000 0.324 40 H N -4.529 114.538 119.070 -0.005 0.000 4.428 40 H HA -0.126 4.430 4.556 0.000 0.000 0.110 40 H C -2.227 173.116 175.328 0.026 0.000 0.621 40 H CA 0.146 56.187 56.048 -0.011 0.000 1.091 40 H CB -2.024 27.731 29.762 -0.012 0.000 0.454 40 H HN 0.319 nan 8.280 nan 0.000 0.742 41 P HA -0.009 nan 4.420 nan 0.000 0.253 41 P C -0.189 177.279 177.300 0.280 0.000 1.170 41 P CA 1.071 64.285 63.100 0.190 0.000 0.806 41 P CB -0.558 31.233 31.700 0.153 0.000 0.775 42 F N 4.284 124.294 119.950 0.101 0.000 2.061 42 F HA -0.321 4.206 4.527 0.000 0.000 0.436 42 F C 0.283 176.181 175.800 0.165 0.000 1.197 42 F CA 0.259 58.341 58.000 0.135 0.000 1.403 42 F CB -0.512 38.591 39.000 0.172 0.000 2.252 42 F HN 0.502 nan 8.300 nan 0.000 0.726 43 Y N 3.023 122.632 120.300 -1.153 0.000 3.108 43 Y HA -0.174 4.376 4.550 0.000 0.000 0.208 43 Y C -0.510 175.210 175.900 -0.300 0.000 1.245 43 Y CA 1.352 58.988 58.100 -0.774 0.000 1.171 43 Y CB -1.465 36.602 38.460 -0.655 0.000 1.331 43 Y HN 0.911 nan 8.280 nan 0.000 0.534 44 T N 0.030 114.327 114.554 -0.428 0.000 4.328 44 T HA 0.503 4.853 4.350 0.000 0.000 0.356 44 T C 0.611 175.085 174.700 -0.377 0.000 0.889 44 T CA -0.218 61.644 62.100 -0.398 0.000 0.998 44 T CB 0.501 69.237 68.868 -0.218 0.000 1.122 44 T HN 1.257 nan 8.240 nan 0.000 0.467 45 G N 2.651 111.230 108.800 -0.368 0.000 2.199 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 45 G C 0.091 174.868 174.900 -0.206 0.000 0.982 45 G CA 0.964 45.871 45.100 -0.322 0.000 0.632 45 G HN 1.488 nan 8.290 nan 0.000 0.529 46 Q N -1.460 118.212 119.800 -0.213 0.000 2.951 46 Q HA -0.089 4.251 4.340 0.000 0.000 0.101 46 Q C -0.318 175.626 176.000 -0.094 0.000 1.562 46 Q CA 1.917 57.627 55.803 -0.156 0.000 0.418 46 Q CB -0.902 27.776 28.738 -0.099 0.000 0.625 46 Q HN 1.012 nan 8.270 nan 0.000 0.320 47 Q N 2.947 122.708 119.800 -0.066 0.000 2.805 47 Q HA 0.364 4.704 4.340 0.000 0.000 0.360 47 Q C -1.018 175.078 176.000 0.160 0.000 0.832 47 Q CA -0.359 55.470 55.803 0.044 0.000 1.020 47 Q CB 0.668 29.455 28.738 0.082 0.000 1.444 47 Q HN 0.581 nan 8.270 nan 0.000 0.391 48 R N 0.536 121.114 120.500 0.130 0.000 3.150 48 R HA -0.190 4.150 4.340 0.000 0.000 0.279 48 R C 0.358 176.825 176.300 0.278 0.000 0.742 48 R CA 0.321 56.559 56.100 0.229 0.000 1.080 48 R CB -0.365 30.015 30.300 0.134 0.000 0.918 48 R HN 0.497 nan 8.270 nan 0.000 0.386 49 F N 4.113 124.227 119.950 0.273 0.000 2.065 49 F HA -0.210 4.317 4.527 0.000 0.000 0.298 49 F C 1.695 177.542 175.800 0.078 0.000 1.112 49 F CA 2.313 60.402 58.000 0.148 0.000 1.212 49 F CB 0.220 39.246 39.000 0.043 0.000 0.975 49 F HN 0.381 nan 8.300 nan 0.000 0.476 50 V N -0.423 119.716 119.914 0.375 0.000 3.968 50 V HA 0.106 4.226 4.120 0.000 0.000 0.298 50 V C -0.118 176.075 176.094 0.163 0.000 1.699 50 V CA 0.785 63.221 62.300 0.227 0.000 1.282 50 V CB -0.602 31.426 31.823 0.343 0.000 0.994 50 V HN 0.572 nan 8.190 nan 0.000 0.402 51 D N 1.915 122.416 120.400 0.168 0.000 2.844 51 D HA -0.257 4.383 4.640 0.000 0.000 0.227 51 D C 0.622 176.974 176.300 0.085 0.000 1.169 51 D CA 1.213 55.281 54.000 0.112 0.000 0.680 51 D CB -2.403 38.450 40.800 0.088 0.000 1.062 51 D HN 1.150 nan 8.370 nan 0.000 0.421 52 T N -2.083 112.527 114.554 0.093 0.000 2.276 52 T HA -0.170 4.180 4.350 0.000 0.000 0.202 52 T C 1.160 175.893 174.700 0.055 0.000 1.117 52 T CA 0.737 62.880 62.100 0.071 0.000 1.808 52 T CB 0.192 69.097 68.868 0.062 0.000 1.045 52 T HN 0.702 nan 8.240 nan 0.000 0.441 53 E N 4.711 124.944 120.200 0.055 0.000 2.931 53 E HA 0.292 4.642 4.350 0.000 0.000 0.396 53 E C 1.161 177.791 176.600 0.050 0.000 0.760 53 E CA -0.437 55.993 56.400 0.049 0.000 2.407 53 E CB -0.954 28.778 29.700 0.054 0.000 1.219 53 E HN 1.557 nan 8.360 nan 0.000 0.546 54 G N 1.090 109.934 108.800 0.073 0.000 2.778 54 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 54 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 54 G C -0.663 174.266 174.900 0.048 0.000 1.309 54 G CA 0.845 46.005 45.100 0.100 0.000 0.904 54 G HN 1.241 nan 8.290 nan 0.000 0.593 55 R N -0.687 119.836 120.500 0.039 0.000 1.523 55 R HA 0.273 4.613 4.340 0.000 0.000 0.408 55 R C 0.045 176.252 176.300 -0.154 0.000 1.263 55 R CA 1.522 57.458 56.100 -0.274 0.000 0.934 55 R CB -1.887 28.277 30.300 -0.227 0.000 2.954 55 R HN 2.449 nan 8.270 nan 0.000 0.496 56 V N 2.009 121.821 119.914 -0.169 0.000 3.643 56 V HA -0.316 3.804 4.120 0.000 0.000 0.520 56 V C 1.780 177.941 176.094 0.111 0.000 0.682 56 V CA 1.472 63.782 62.300 0.017 0.000 2.076 56 V CB -0.798 30.992 31.823 -0.054 0.000 2.490 56 V HN 1.334 nan 8.190 nan 0.000 0.513 57 E N -0.064 120.202 120.200 0.110 0.000 3.692 57 E HA -0.422 3.928 4.350 0.000 0.000 0.269 57 E C 1.359 178.029 176.600 0.117 0.000 1.242 57 E CA 1.626 58.082 56.400 0.093 0.000 1.945 57 E CB -0.950 28.789 29.700 0.065 0.000 1.746 57 E HN 1.060 nan 8.360 nan 0.000 0.362 58 R N 1.487 122.059 120.500 0.119 0.000 2.075 58 R HA -0.021 4.319 4.340 0.000 0.000 0.232 58 R C 2.092 178.475 176.300 0.138 0.000 1.126 58 R CA 2.258 58.420 56.100 0.104 0.000 0.963 58 R CB -0.998 29.354 30.300 0.086 0.000 0.858 58 R HN 0.385 nan 8.270 nan 0.000 0.435 59 F N 1.108 121.074 119.950 0.027 0.000 2.236 59 F HA -0.167 4.360 4.527 0.000 0.000 0.302 59 F C 1.534 177.363 175.800 0.048 0.000 1.073 59 F CA 1.798 59.815 58.000 0.029 0.000 1.336 59 F CB 0.036 39.044 39.000 0.013 0.000 1.040 59 F HN 0.135 nan 8.300 nan 0.000 0.507 60 Q N -0.723 119.233 119.800 0.259 0.000 2.373 60 Q HA 0.064 4.404 4.340 0.000 0.000 0.210 60 Q C 2.067 178.152 176.000 0.142 0.000 0.913 60 Q CA 0.446 56.368 55.803 0.200 0.000 0.911 60 Q CB -0.167 28.678 28.738 0.177 0.000 1.040 60 Q HN 0.188 nan 8.270 nan 0.000 0.521 61 R N 0.307 120.868 120.500 0.101 0.000 2.170 61 R HA -0.107 4.233 4.340 0.000 0.000 0.242 61 R C 1.175 177.496 176.300 0.034 0.000 1.145 61 R CA 1.240 57.377 56.100 0.061 0.000 0.984 61 R CB 0.051 30.379 30.300 0.046 0.000 0.869 61 R HN -0.115 nan 8.270 nan 0.000 0.455 62 R N -1.443 119.074 120.500 0.028 0.000 2.427 62 R HA 0.125 4.465 4.340 0.000 0.000 0.262 62 R C -0.047 176.248 176.300 -0.009 0.000 0.943 62 R CA 0.309 56.398 56.100 -0.018 0.000 1.081 62 R CB -0.132 30.137 30.300 -0.051 0.000 1.166 62 R HN 0.349 nan 8.270 nan 0.000 0.534 63 Y N -2.771 117.505 120.300 -0.039 0.000 2.563 63 Y HA 0.364 4.914 4.550 0.000 0.000 0.250 63 Y C 1.418 177.320 175.900 0.005 0.000 1.126 63 Y CA 0.263 58.349 58.100 -0.024 0.000 1.231 63 Y CB 1.271 39.716 38.460 -0.026 0.000 1.288 63 Y HN 0.085 nan 8.280 nan 0.000 0.537 64 G N -0.945 107.904 108.800 0.081 0.000 2.828 64 G HA2 -0.047 3.913 3.960 0.000 0.000 0.201 64 G HA3 -0.047 3.913 3.960 0.000 0.000 0.201 64 G C 0.954 175.864 174.900 0.017 0.000 1.102 64 G CA 0.563 45.704 45.100 0.069 0.000 0.815 64 G HN 0.242 nan 8.290 nan 0.000 0.590 65 D N 1.238 121.644 120.400 0.009 0.000 2.089 65 D HA -0.066 4.574 4.640 0.000 0.000 0.246 65 D C 1.290 177.584 176.300 -0.011 0.000 1.015 65 D CA 1.280 55.283 54.000 0.006 0.000 0.917 65 D CB -0.255 40.545 40.800 0.000 0.000 1.015 65 D HN 0.044 nan 8.370 nan 0.000 0.425 66 S N 1.268 116.928 115.700 -0.066 0.000 3.262 66 S HA -0.268 4.202 4.470 0.000 0.000 0.384 66 S C 0.422 175.002 174.600 -0.034 0.000 0.928 66 S CA 0.947 59.053 58.200 -0.156 0.000 1.224 66 S CB -2.426 60.667 63.200 -0.180 0.000 0.875 66 S HN 0.478 nan 8.310 nan 0.000 0.462 67 Y N -1.867 118.403 120.300 -0.051 0.000 3.339 67 Y HA -0.452 4.098 4.550 0.000 0.000 0.369 67 Y C 1.144 177.012 175.900 -0.053 0.000 1.105 67 Y CA 0.547 58.621 58.100 -0.043 0.000 1.294 67 Y CB -0.656 37.784 38.460 -0.034 0.000 1.008 67 Y HN 0.205 nan 8.280 nan 0.000 0.584 68 R N -0.091 120.436 120.500 0.044 0.000 1.249 68 R HA -0.342 3.998 4.340 0.000 0.000 0.032 68 R C 1.410 177.703 176.300 -0.012 0.000 0.960 68 R CA 3.273 59.314 56.100 -0.100 0.000 1.296 68 R CB -1.825 28.338 30.300 -0.228 0.000 0.453 68 R HN 0.850 nan 8.270 nan 0.000 0.505 69 K N 0.805 121.221 120.400 0.027 0.000 2.504 69 K HA 0.158 4.478 4.320 0.000 0.000 0.195 69 K C 1.685 178.281 176.600 -0.007 0.000 1.036 69 K CA 1.578 57.855 56.287 -0.016 0.000 0.984 69 K CB -0.677 31.776 32.500 -0.077 0.000 0.788 69 K HN 0.390 nan 8.250 nan 0.000 0.488 70 G N 1.616 110.425 108.800 0.016 0.000 2.812 70 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 70 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 70 G C 0.755 175.668 174.900 0.023 0.000 1.287 70 G CA 1.104 46.217 45.100 0.022 0.000 0.796 70 G HN 0.493 nan 8.290 nan 0.000 0.649 71 R N 0.000 120.510 120.500 0.017 0.000 0.000 71 R HA 0.000 4.340 4.340 0.000 0.000 0.000 71 R CA 0.000 56.110 56.100 0.016 0.000 0.000 71 R CB 0.000 30.305 30.300 0.008 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000