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 5hpg_1_B DATA FIRST_RESID 0 DATA SEQUENCE DcMFGNGKGY RGKRVTTVTG TPcQDWAAQE PHRHSIFTPE TNPRAGLEKN DATA SEQUENCE YcRNPDGDVG GPWcYTTNPR KLYDYcDVPQ cAAP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.334 176.300 0.056 0.000 2.045 0 D CA 0.000 54.040 54.000 0.067 0.000 0.868 0 D CB 0.000 40.834 40.800 0.057 0.000 0.688 1 c N 1.905 120.543 118.600 0.063 0.000 3.321 1 c HA 0.907 5.477 4.570 -0.000 0.000 0.329 1 c C -0.287 173.708 174.090 -0.158 0.000 1.394 1 c CA -0.964 55.292 56.329 -0.121 0.000 1.291 1 c CB 1.223 43.616 42.510 -0.194 0.000 1.606 1 c HN 0.581 nan 8.230 nan 0.000 0.463 2 M N 0.200 119.600 119.600 -0.334 0.000 2.819 2 M HA 0.925 5.405 4.480 -0.000 0.000 0.300 2 M C -1.835 174.120 176.300 -0.575 0.000 1.237 2 M CA -0.327 54.802 55.300 -0.286 0.000 0.813 2 M CB 1.860 34.328 32.600 -0.221 0.000 1.755 2 M HN 0.591 nan 8.290 nan 0.000 0.484 3 F N 0.304 120.278 119.950 0.040 0.000 2.532 3 F HA 0.755 5.281 4.527 -0.001 0.000 0.321 3 F C 0.957 176.768 175.800 0.018 0.000 1.089 3 F CA 0.547 58.562 58.000 0.023 0.000 0.926 3 F CB 1.621 40.638 39.000 0.028 0.000 1.168 3 F HN 1.040 nan 8.300 nan 0.000 0.459 4 G N 2.897 111.811 108.800 0.189 0.000 2.574 4 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.286 4 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.286 4 G C 0.658 175.594 174.900 0.060 0.000 1.212 4 G CA 0.569 45.735 45.100 0.110 0.000 0.979 4 G HN 1.002 nan 8.290 nan 0.000 0.557 5 N N 1.915 120.650 118.700 0.059 0.000 2.398 5 N HA 0.398 5.138 4.740 -0.000 0.000 0.188 5 N C 1.711 177.251 175.510 0.050 0.000 1.122 5 N CA 1.484 54.560 53.050 0.044 0.000 0.866 5 N CB 0.159 38.677 38.487 0.052 0.000 0.970 5 N HN 2.428 nan 8.380 nan 0.000 0.462 6 G N 0.603 109.442 108.800 0.066 0.000 2.141 6 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.242 6 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.242 6 G C 0.734 175.707 174.900 0.122 0.000 0.982 6 G CA 0.412 45.562 45.100 0.085 0.000 0.662 6 G HN 0.500 nan 8.290 nan 0.000 0.527 7 K N 0.344 120.803 120.400 0.097 0.000 2.211 7 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 7 K C 2.316 178.962 176.600 0.075 0.000 1.047 7 K CA 1.765 58.098 56.287 0.076 0.000 0.935 7 K CB -0.463 32.077 32.500 0.066 0.000 0.728 7 K HN 0.493 nan 8.250 nan 0.000 0.452 8 G N -0.476 108.389 108.800 0.107 0.000 3.088 8 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 8 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 8 G C -0.188 174.778 174.900 0.110 0.000 1.159 8 G CA -0.416 44.740 45.100 0.093 0.000 0.760 8 G HN 0.275 nan 8.290 nan 0.000 0.550 9 Y N 1.915 122.220 120.300 0.007 0.000 2.544 9 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 9 Y C 0.651 176.529 175.900 -0.036 0.000 1.136 9 Y CA -0.545 57.545 58.100 -0.016 0.000 1.417 9 Y CB 0.712 39.154 38.460 -0.031 0.000 1.229 9 Y HN -0.064 nan 8.280 nan 0.000 0.532 10 R N 4.955 125.035 120.500 -0.701 0.000 2.668 10 R HA 0.252 4.592 4.340 -0.000 0.000 0.435 10 R C 0.412 176.224 176.300 -0.813 0.000 1.059 10 R CA 0.170 55.908 56.100 -0.603 0.000 1.073 10 R CB 0.400 30.536 30.300 -0.273 0.000 1.401 10 R HN 0.898 nan 8.270 nan 0.000 0.590 11 G N 0.584 108.447 108.800 -1.561 0.000 2.553 11 G HA2 0.115 4.075 3.960 -0.000 0.000 0.278 11 G HA3 0.115 4.075 3.960 -0.000 0.000 0.278 11 G C 0.278 174.759 174.900 -0.698 0.000 1.349 11 G CA -0.362 44.214 45.100 -0.874 0.000 1.037 11 G HN 0.070 nan 8.290 nan 0.000 0.508 12 K N -0.074 120.081 120.400 -0.409 0.000 2.618 12 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 12 K C 0.337 176.918 176.600 -0.032 0.000 1.058 12 K CA -0.228 55.732 56.287 -0.545 0.000 1.086 12 K CB 0.785 32.998 32.500 -0.479 0.000 0.827 12 K HN 0.271 nan 8.250 nan 0.000 0.481 13 R N 1.172 121.754 120.500 0.137 0.000 2.590 13 R HA 0.063 4.403 4.340 -0.000 0.000 0.274 13 R C 0.898 177.346 176.300 0.246 0.000 1.061 13 R CA 0.066 56.277 56.100 0.185 0.000 1.081 13 R CB 0.701 31.105 30.300 0.174 0.000 0.984 13 R HN 0.021 nan 8.270 nan 0.000 0.448 14 V N -1.762 118.264 119.914 0.187 0.000 3.265 14 V HA 0.250 4.370 4.120 -0.000 0.000 0.346 14 V C -0.479 175.669 176.094 0.090 0.000 1.447 14 V CA -0.439 61.961 62.300 0.167 0.000 1.179 14 V CB 0.974 32.910 31.823 0.187 0.000 1.103 14 V HN 0.608 nan 8.190 nan 0.000 0.530 15 T N 1.975 116.578 114.554 0.082 0.000 2.861 15 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 15 T C 0.399 175.133 174.700 0.058 0.000 1.003 15 T CA 0.279 62.413 62.100 0.055 0.000 0.977 15 T CB 1.977 70.873 68.868 0.046 0.000 0.996 15 T HN 0.678 nan 8.240 nan 0.000 0.448 16 T N -1.101 113.482 114.554 0.048 0.000 2.729 16 T HA 0.209 4.559 4.350 -0.000 0.000 0.298 16 T C 1.871 176.605 174.700 0.057 0.000 1.013 16 T CA -0.056 62.081 62.100 0.062 0.000 0.957 16 T CB 0.098 68.990 68.868 0.039 0.000 1.130 16 T HN 0.527 nan 8.240 nan 0.000 0.526 17 V N -1.295 118.663 119.914 0.073 0.000 3.241 17 V HA 0.044 4.164 4.120 -0.000 0.000 0.269 17 V C 2.086 178.200 176.094 0.032 0.000 1.151 17 V CA 1.558 63.891 62.300 0.055 0.000 1.158 17 V CB -2.046 29.822 31.823 0.075 0.000 0.764 17 V HN 1.103 nan 8.190 nan 0.000 0.508 18 T N -3.825 110.744 114.554 0.026 0.000 3.040 18 T HA 0.476 4.826 4.350 -0.000 0.000 0.250 18 T C 1.586 176.293 174.700 0.012 0.000 1.058 18 T CA 0.796 62.904 62.100 0.013 0.000 0.988 18 T CB 0.443 69.312 68.868 0.003 0.000 0.993 18 T HN 1.552 nan 8.240 nan 0.000 0.519 19 G N 1.123 109.933 108.800 0.018 0.000 2.141 19 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 19 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 19 G C 0.043 174.953 174.900 0.017 0.000 0.984 19 G CA -0.027 45.084 45.100 0.018 0.000 0.660 19 G HN 0.701 nan 8.290 nan 0.000 0.525 20 T N 2.681 117.245 114.554 0.016 0.000 2.832 20 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 20 T C -2.184 172.526 174.700 0.017 0.000 0.968 20 T CA -0.777 61.332 62.100 0.014 0.000 1.107 20 T CB 1.742 70.616 68.868 0.011 0.000 0.916 20 T HN 0.080 nan 8.240 nan 0.000 0.517 21 P HA 0.125 nan 4.420 nan 0.000 0.264 21 P C -0.183 177.116 177.300 -0.002 0.000 1.193 21 P CA -0.470 62.637 63.100 0.011 0.000 0.763 21 P CB 0.096 31.800 31.700 0.008 0.000 0.810 22 c N 3.457 122.047 118.600 -0.016 0.000 2.679 22 c HA 0.076 4.646 4.570 -0.000 0.000 0.417 22 c C 1.095 175.126 174.090 -0.098 0.000 1.302 22 c CA -0.013 56.273 56.329 -0.071 0.000 1.973 22 c CB -0.831 41.614 42.510 -0.108 0.000 2.715 22 c HN 0.563 nan 8.230 nan 0.000 0.628 23 Q N 1.620 121.343 119.800 -0.128 0.000 2.299 23 Q HA 0.169 4.509 4.340 -0.000 0.000 0.246 23 Q C -0.555 175.287 176.000 -0.264 0.000 0.935 23 Q CA -0.436 55.292 55.803 -0.126 0.000 0.887 23 Q CB 0.647 29.364 28.738 -0.036 0.000 1.223 23 Q HN 0.628 nan 8.270 nan 0.000 0.439 24 D N 2.436 122.739 120.400 -0.162 0.000 2.414 24 D HA -0.040 4.600 4.640 -0.000 0.000 0.242 24 D C 0.128 176.361 176.300 -0.112 0.000 1.129 24 D CA 0.186 54.099 54.000 -0.146 0.000 0.885 24 D CB 0.373 41.149 40.800 -0.040 0.000 1.198 24 D HN 0.610 nan 8.370 nan 0.000 0.437 25 W N 1.827 123.170 121.300 0.072 0.000 2.363 25 W HA -0.122 4.538 4.660 -0.001 0.000 0.296 25 W C 2.226 178.885 176.519 0.233 0.000 1.212 25 W CA 0.903 58.355 57.345 0.177 0.000 1.260 25 W CB -0.361 29.174 29.460 0.125 0.000 1.131 25 W HN 0.506 nan 8.180 nan 0.000 0.530 26 A N 0.337 123.340 122.820 0.304 0.000 2.066 26 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 26 A C 1.445 179.096 177.584 0.111 0.000 1.157 26 A CA 0.855 52.994 52.037 0.169 0.000 0.670 26 A CB -0.989 18.073 19.000 0.104 0.000 0.804 26 A HN 0.068 nan 8.150 nan 0.000 0.453 27 A N -0.788 122.107 122.820 0.125 0.000 2.366 27 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 27 A C 0.540 178.186 177.584 0.104 0.000 1.084 27 A CA -0.159 51.922 52.037 0.074 0.000 0.794 27 A CB 0.252 19.274 19.000 0.037 0.000 1.034 27 A HN 0.294 nan 8.150 nan 0.000 0.491 28 Q N -0.151 119.665 119.800 0.027 0.000 2.135 28 Q HA 0.168 4.508 4.340 -0.000 0.000 0.222 28 Q C -0.967 175.039 176.000 0.010 0.000 0.808 28 Q CA 0.153 55.962 55.803 0.009 0.000 1.049 28 Q CB 0.658 29.365 28.738 -0.053 0.000 1.168 28 Q HN 0.945 nan 8.270 nan 0.000 0.483 29 E N -1.194 119.005 120.200 -0.002 0.000 2.366 29 E HA 0.352 4.702 4.350 -0.000 0.000 0.278 29 E C -2.404 174.153 176.600 -0.071 0.000 0.923 29 E CA -1.692 54.677 56.400 -0.053 0.000 0.761 29 E CB 1.424 31.092 29.700 -0.053 0.000 1.231 29 E HN -0.287 nan 8.360 nan 0.000 0.443 30 P HA -0.076 nan 4.420 nan 0.000 0.230 30 P C -0.710 176.290 177.300 -0.500 0.000 1.158 30 P CA 0.834 63.740 63.100 -0.322 0.000 0.769 30 P CB -0.081 31.380 31.700 -0.399 0.000 0.807 31 H N -0.456 118.619 119.070 0.008 0.000 2.539 31 H HA 0.400 4.956 4.556 0.000 0.000 0.332 31 H C 0.360 175.705 175.328 0.028 0.000 1.031 31 H CA -0.709 55.349 56.048 0.016 0.000 1.206 31 H CB 1.146 30.924 29.762 0.028 0.000 1.446 31 H HN -0.167 nan 8.280 nan 0.000 0.496 32 R N 3.251 123.830 120.500 0.132 0.000 2.543 32 R HA 0.165 4.505 4.340 -0.000 0.000 0.277 32 R C -0.327 176.052 176.300 0.132 0.000 1.074 32 R CA -0.224 55.928 56.100 0.085 0.000 1.076 32 R CB 0.346 30.671 30.300 0.041 0.000 0.993 32 R HN 0.802 nan 8.270 nan 0.000 0.459 33 H N -0.677 118.331 119.070 -0.103 0.000 3.179 33 H HA 0.086 4.642 4.556 0.000 0.000 0.331 33 H C -0.724 174.594 175.328 -0.017 0.000 1.013 33 H CA -0.594 55.398 56.048 -0.094 0.000 1.430 33 H CB 1.557 31.063 29.762 -0.427 0.000 1.895 33 H HN 0.502 nan 8.280 nan 0.000 0.468 34 S N 3.051 118.746 115.700 -0.009 0.000 2.470 34 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 34 S C 1.089 175.674 174.600 -0.025 0.000 1.006 34 S CA 0.172 58.337 58.200 -0.058 0.000 0.934 34 S CB -0.233 62.950 63.200 -0.029 0.000 0.778 34 S HN 0.565 nan 8.310 nan 0.000 0.517 35 I N -3.468 117.138 120.570 0.060 0.000 2.793 35 I HA 0.548 4.718 4.170 -0.000 0.000 0.313 35 I C -0.626 175.656 176.117 0.276 0.000 0.998 35 I CA -1.108 60.168 61.300 -0.040 0.000 1.140 35 I CB 0.338 38.182 38.000 -0.261 0.000 1.327 35 I HN 0.091 nan 8.210 nan 0.000 0.491 36 F N 0.745 120.918 119.950 0.372 0.000 2.807 36 F HA -0.158 4.370 4.527 0.000 0.000 0.297 36 F C 0.517 176.670 175.800 0.588 0.000 1.024 36 F CA 1.053 59.331 58.000 0.463 0.000 1.008 36 F CB -2.325 37.113 39.000 0.731 0.000 1.142 36 F HN 0.976 nan 8.300 nan 0.000 0.829 37 T N -2.626 112.189 114.554 0.435 0.000 2.926 37 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 37 T C -1.842 172.969 174.700 0.186 0.000 1.054 37 T CA -1.939 60.377 62.100 0.360 0.000 1.015 37 T CB 2.906 71.861 68.868 0.145 0.000 1.167 37 T HN -0.206 nan 8.240 nan 0.000 0.526 38 P HA 0.004 nan 4.420 nan 0.000 0.221 38 P C 0.868 178.189 177.300 0.035 0.000 1.145 38 P CA 0.933 64.067 63.100 0.056 0.000 0.795 38 P CB 0.127 31.865 31.700 0.062 0.000 0.775 39 E N -1.375 118.850 120.200 0.041 0.000 2.463 39 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 39 E C 1.349 177.954 176.600 0.008 0.000 1.041 39 E CA 0.683 57.093 56.400 0.017 0.000 0.879 39 E CB -0.268 29.437 29.700 0.009 0.000 0.997 39 E HN 0.402 nan 8.360 nan 0.000 0.478 40 T N -3.208 111.356 114.554 0.018 0.000 2.964 40 T HA 0.161 4.511 4.350 -0.000 0.000 0.249 40 T C 0.848 175.547 174.700 -0.001 0.000 1.000 40 T CA -0.198 61.900 62.100 -0.004 0.000 0.992 40 T CB 0.266 69.119 68.868 -0.025 0.000 1.087 40 T HN -0.113 nan 8.240 nan 0.000 0.489 41 N N 2.270 120.983 118.700 0.022 0.000 2.765 41 N HA 0.247 4.987 4.740 -0.000 0.000 0.277 41 N C -2.495 173.010 175.510 -0.007 0.000 1.750 41 N CA -0.996 52.067 53.050 0.023 0.000 0.827 41 N CB 1.930 40.465 38.487 0.080 0.000 1.200 41 N HN 0.255 nan 8.380 nan 0.000 0.494 42 P HA -0.034 nan 4.420 nan 0.000 0.225 42 P C 0.823 178.110 177.300 -0.023 0.000 1.148 42 P CA 0.916 64.008 63.100 -0.014 0.000 0.779 42 P CB 0.314 32.011 31.700 -0.006 0.000 0.780 43 R N -0.790 119.697 120.500 -0.020 0.000 2.388 43 R HA 0.364 4.704 4.340 -0.000 0.000 0.247 43 R C 1.347 177.623 176.300 -0.039 0.000 0.931 43 R CA 0.217 56.303 56.100 -0.023 0.000 1.082 43 R CB 0.108 30.401 30.300 -0.010 0.000 1.135 43 R HN 0.083 nan 8.270 nan 0.000 0.525 44 A N 0.308 123.089 122.820 -0.066 0.000 2.348 44 A HA 0.285 4.605 4.320 -0.000 0.000 0.224 44 A C 1.216 178.696 177.584 -0.173 0.000 1.227 44 A CA 0.376 52.347 52.037 -0.109 0.000 0.885 44 A CB 0.265 19.193 19.000 -0.119 0.000 0.933 44 A HN 0.320 nan 8.150 nan 0.000 0.506 45 G N -0.375 108.341 108.800 -0.140 0.000 2.273 45 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 45 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 45 G C -0.113 174.651 174.900 -0.228 0.000 1.047 45 G CA 0.160 45.180 45.100 -0.132 0.000 0.869 45 G HN 0.359 nan 8.290 nan 0.000 0.502 46 L N 1.313 122.326 121.223 -0.351 0.000 2.376 46 L HA 0.468 4.808 4.340 -0.000 0.000 0.250 46 L C 0.745 177.498 176.870 -0.194 0.000 1.335 46 L CA 0.116 54.543 54.840 -0.688 0.000 1.214 46 L CB -0.214 41.442 42.059 -0.672 0.000 1.395 46 L HN 0.424 nan 8.230 nan 0.000 0.424 47 E N 1.199 121.399 120.200 -0.001 0.000 2.227 47 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 47 E C 0.534 177.120 176.600 -0.023 0.000 0.907 47 E CA -0.699 55.747 56.400 0.076 0.000 0.786 47 E CB 1.808 31.574 29.700 0.111 0.000 1.191 47 E HN 0.576 nan 8.360 nan 0.000 0.411 48 K N 1.186 121.498 120.400 -0.146 0.000 2.004 48 K HA -0.295 4.025 4.320 -0.000 0.000 0.116 48 K C 0.432 176.936 176.600 -0.160 0.000 1.340 48 K CA 2.288 58.384 56.287 -0.319 0.000 0.509 48 K CB -0.835 31.181 32.500 -0.806 0.000 0.538 48 K HN 0.816 nan 8.250 nan 0.000 0.955 49 N N 0.003 118.519 118.700 -0.306 0.000 2.416 49 N HA 0.089 4.829 4.740 -0.000 0.000 0.267 49 N C -1.171 174.354 175.510 0.025 0.000 1.294 49 N CA -0.216 52.713 53.050 -0.203 0.000 0.891 49 N CB 0.126 38.505 38.487 -0.181 0.000 1.238 49 N HN 0.271 nan 8.380 nan 0.000 0.508 50 Y N 0.639 121.104 120.300 0.275 0.000 2.346 50 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 50 Y C 1.220 177.345 175.900 0.375 0.000 1.178 50 Y CA -1.605 56.644 58.100 0.248 0.000 1.331 50 Y CB 0.405 38.951 38.460 0.144 0.000 1.253 50 Y HN 0.095 nan 8.280 nan 0.000 0.529 51 c N 6.052 124.921 118.600 0.448 0.000 2.633 51 c HA 0.335 4.905 4.570 -0.000 0.000 0.415 51 c C 0.626 174.913 174.090 0.329 0.000 1.393 51 c CA -0.518 56.014 56.329 0.337 0.000 1.700 51 c CB -1.195 41.468 42.510 0.254 0.000 2.541 51 c HN 0.627 nan 8.230 nan 0.000 0.603 52 R N 2.377 122.948 120.500 0.119 0.000 2.799 52 R HA 0.369 4.709 4.340 -0.000 0.000 0.270 52 R C -0.892 175.212 176.300 -0.327 0.000 1.010 52 R CA -0.716 55.319 56.100 -0.108 0.000 0.916 52 R CB 1.291 31.347 30.300 -0.407 0.000 1.228 52 R HN 0.601 nan 8.270 nan 0.000 0.469 53 N N 2.025 120.618 118.700 -0.177 0.000 2.813 53 N HA 0.222 4.962 4.740 -0.000 0.000 0.282 53 N C -1.882 173.589 175.510 -0.064 0.000 1.748 53 N CA -1.941 51.068 53.050 -0.069 0.000 0.860 53 N CB 0.729 39.265 38.487 0.082 0.000 1.204 53 N HN 0.181 nan 8.380 nan 0.000 0.490 54 P HA -0.041 nan 4.420 nan 0.000 0.218 54 P C 0.080 177.442 177.300 0.102 0.000 1.148 54 P CA 1.198 64.260 63.100 -0.063 0.000 0.822 54 P CB 0.579 32.235 31.700 -0.073 0.000 0.784 55 D N -1.595 118.901 120.400 0.160 0.000 2.369 55 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 55 D C 0.965 177.345 176.300 0.134 0.000 1.077 55 D CA 0.358 54.475 54.000 0.195 0.000 0.842 55 D CB -0.430 40.534 40.800 0.273 0.000 0.947 55 D HN 0.066 nan 8.370 nan 0.000 0.509 56 G N 2.746 111.617 108.800 0.119 0.000 2.359 56 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.298 56 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.298 56 G C -0.099 174.863 174.900 0.103 0.000 1.030 56 G CA 0.403 45.564 45.100 0.101 0.000 1.149 56 G HN 0.414 nan 8.290 nan 0.000 0.512 57 D N -0.139 120.339 120.400 0.130 0.000 2.345 57 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 57 D C 1.472 177.833 176.300 0.101 0.000 1.108 57 D CA -0.142 53.924 54.000 0.110 0.000 0.894 57 D CB 1.764 42.626 40.800 0.102 0.000 1.203 57 D HN 0.228 nan 8.370 nan 0.000 0.430 58 V N 3.924 123.877 119.914 0.063 0.000 2.370 58 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 58 V C 2.126 178.224 176.094 0.007 0.000 1.068 58 V CA 2.737 65.055 62.300 0.030 0.000 1.061 58 V CB -0.665 31.165 31.823 0.013 0.000 0.656 58 V HN 0.835 nan 8.190 nan 0.000 0.455 59 G N -1.805 107.013 108.800 0.029 0.000 2.848 59 G HA2 0.398 4.358 3.960 -0.000 0.000 0.208 59 G HA3 0.398 4.358 3.960 -0.000 0.000 0.208 59 G C 0.848 175.736 174.900 -0.019 0.000 1.152 59 G CA 0.688 45.707 45.100 -0.135 0.000 0.789 59 G HN 1.368 nan 8.290 nan 0.000 0.531 60 G N -0.192 108.684 108.800 0.126 0.000 2.741 60 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.222 60 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.222 60 G C -2.678 172.402 174.900 0.301 0.000 1.364 60 G CA -0.540 44.645 45.100 0.141 0.000 0.866 60 G HN 0.280 nan 8.290 nan 0.000 0.555 61 P HA 0.292 nan 4.420 nan 0.000 0.266 61 P C 0.257 177.757 177.300 0.333 0.000 1.193 61 P CA 0.973 64.167 63.100 0.156 0.000 0.770 61 P CB 0.210 31.921 31.700 0.018 0.000 0.836 62 W N 1.185 122.568 121.300 0.138 0.000 2.940 62 W HA 0.635 5.295 4.660 -0.001 0.000 0.394 62 W C -1.668 174.906 176.519 0.092 0.000 1.155 62 W CA -0.905 56.480 57.345 0.066 0.000 1.165 62 W CB 0.487 29.891 29.460 -0.094 0.000 1.492 62 W HN 0.631 nan 8.180 nan 0.000 0.593 63 c N -1.314 117.435 118.600 0.249 0.000 3.312 63 c HA 0.624 5.194 4.570 -0.000 0.000 0.332 63 c C -0.713 173.339 174.090 -0.064 0.000 1.340 63 c CA -1.009 55.169 56.329 -0.253 0.000 1.265 63 c CB 0.741 43.062 42.510 -0.317 0.000 1.563 63 c HN 0.665 nan 8.230 nan 0.000 0.471 64 Y N 1.484 121.614 120.300 -0.282 0.000 2.457 64 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 64 Y C 1.576 177.405 175.900 -0.117 0.000 1.240 64 Y CA 1.473 59.501 58.100 -0.120 0.000 1.437 64 Y CB 0.730 39.016 38.460 -0.289 0.000 1.328 64 Y HN 0.956 nan 8.280 nan 0.000 0.588 65 T N -2.784 111.834 114.554 0.107 0.000 2.940 65 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 65 T C 0.884 175.696 174.700 0.186 0.000 1.033 65 T CA -0.232 61.919 62.100 0.085 0.000 1.033 65 T CB 1.337 70.224 68.868 0.032 0.000 1.079 65 T HN 0.707 nan 8.240 nan 0.000 0.496 66 T N -0.397 114.210 114.554 0.088 0.000 3.118 66 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 66 T C 0.815 175.548 174.700 0.056 0.000 1.139 66 T CA -0.005 62.128 62.100 0.055 0.000 1.085 66 T CB -0.532 68.342 68.868 0.010 0.000 0.934 66 T HN 0.656 nan 8.240 nan 0.000 0.518 67 N N 3.315 122.074 118.700 0.099 0.000 2.405 67 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 67 N C -1.526 174.070 175.510 0.143 0.000 1.152 67 N CA -2.450 50.648 53.050 0.081 0.000 0.948 67 N CB 1.499 40.020 38.487 0.056 0.000 1.111 67 N HN 0.062 nan 8.380 nan 0.000 0.485 68 P HA -0.080 nan 4.420 nan 0.000 0.225 68 P C 0.477 177.845 177.300 0.113 0.000 1.148 68 P CA 0.874 63.951 63.100 -0.038 0.000 0.779 68 P CB 0.488 32.151 31.700 -0.062 0.000 0.780 69 R N -0.528 120.039 120.500 0.111 0.000 2.362 69 R HA 0.233 4.572 4.340 -0.000 0.000 0.227 69 R C 0.758 177.114 176.300 0.093 0.000 0.905 69 R CA -0.140 56.021 56.100 0.101 0.000 1.067 69 R CB -0.261 30.065 30.300 0.043 0.000 1.078 69 R HN 0.214 nan 8.270 nan 0.000 0.516 70 K N 0.841 121.305 120.400 0.106 0.000 2.450 70 K HA 0.143 4.463 4.320 -0.000 0.000 0.257 70 K C 0.606 177.083 176.600 -0.205 0.000 0.953 70 K CA -0.363 55.893 56.287 -0.052 0.000 0.844 70 K CB 1.226 33.673 32.500 -0.089 0.000 1.103 70 K HN -0.157 nan 8.250 nan 0.000 0.429 71 L N 5.965 126.984 121.223 -0.340 0.000 1.989 71 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 71 L C -0.019 176.701 176.870 -0.250 0.000 1.071 71 L CA 1.759 56.263 54.840 -0.561 0.000 0.749 71 L CB -0.311 41.667 42.059 -0.135 0.000 0.890 71 L HN 0.718 nan 8.230 nan 0.000 0.431 72 Y N -3.521 116.606 120.300 -0.288 0.000 2.670 72 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 72 Y C -1.354 174.385 175.900 -0.268 0.000 1.185 72 Y CA -1.710 56.223 58.100 -0.279 0.000 1.053 72 Y CB 0.718 38.885 38.460 -0.488 0.000 1.298 72 Y HN -0.060 nan 8.280 nan 0.000 0.459 73 D N -0.627 119.690 120.400 -0.138 0.000 2.653 73 D HA 0.290 4.930 4.640 -0.000 0.000 0.258 73 D C -1.766 174.507 176.300 -0.046 0.000 1.252 73 D CA -0.705 53.133 54.000 -0.270 0.000 0.777 73 D CB 1.556 42.256 40.800 -0.168 0.000 1.339 73 D HN 0.531 nan 8.370 nan 0.000 0.422 74 Y N -0.170 120.215 120.300 0.142 0.000 2.314 74 Y HA 0.354 4.904 4.550 0.001 0.000 0.334 74 Y C 0.975 176.940 175.900 0.108 0.000 1.266 74 Y CA -0.205 57.999 58.100 0.174 0.000 1.391 74 Y CB 0.589 39.110 38.460 0.100 0.000 1.306 74 Y HN 0.201 nan 8.280 nan 0.000 0.558 75 c N 0.672 119.438 118.600 0.277 0.000 2.407 75 c HA 0.315 4.885 4.570 -0.000 0.000 0.366 75 c C -0.075 174.068 174.090 0.088 0.000 1.213 75 c CA -0.810 55.605 56.329 0.142 0.000 2.011 75 c CB 1.297 43.873 42.510 0.110 0.000 2.306 75 c HN 0.724 nan 8.230 nan 0.000 0.527 76 D N 1.351 121.769 120.400 0.029 0.000 2.485 76 D HA 0.343 4.983 4.640 -0.000 0.000 0.229 76 D C -0.687 175.566 176.300 -0.078 0.000 1.101 76 D CA 0.081 54.068 54.000 -0.021 0.000 0.906 76 D CB 0.973 41.766 40.800 -0.011 0.000 1.019 76 D HN 0.430 nan 8.370 nan 0.000 0.516 77 V N 4.435 124.259 119.914 -0.150 0.000 2.357 77 V HA 0.636 4.756 4.120 -0.000 0.000 0.284 77 V C -2.560 173.392 176.094 -0.235 0.000 1.018 77 V CA -1.848 60.285 62.300 -0.278 0.000 0.841 77 V CB 1.662 33.114 31.823 -0.618 0.000 0.991 77 V HN 0.316 nan 8.190 nan 0.000 0.437 78 P HA 0.204 nan 4.420 nan 0.000 0.275 78 P C -0.653 176.530 177.300 -0.194 0.000 1.228 78 P CA -0.146 62.865 63.100 -0.149 0.000 0.786 78 P CB 0.725 32.361 31.700 -0.108 0.000 0.927 79 Q N 0.915 120.617 119.800 -0.163 0.000 2.361 79 Q HA 0.077 4.417 4.340 -0.000 0.000 0.276 79 Q C 0.131 175.993 176.000 -0.230 0.000 1.022 79 Q CA 0.286 55.969 55.803 -0.200 0.000 0.898 79 Q CB 0.274 28.946 28.738 -0.110 0.000 1.246 79 Q HN 0.514 nan 8.270 nan 0.000 0.410 80 c N 1.708 120.061 118.600 -0.411 0.000 2.676 80 c HA 0.295 4.865 4.570 -0.000 0.000 0.416 80 c C 0.988 175.021 174.090 -0.095 0.000 1.299 80 c CA -0.671 55.474 56.329 -0.307 0.000 2.048 80 c CB -0.244 41.895 42.510 -0.617 0.000 2.713 80 c HN 0.833 nan 8.230 nan 0.000 0.624 81 A N 2.787 125.590 122.820 -0.029 0.000 2.584 81 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 81 A C 0.734 178.364 177.584 0.077 0.000 1.043 81 A CA 0.430 52.479 52.037 0.019 0.000 0.756 81 A CB -0.104 18.908 19.000 0.020 0.000 0.963 81 A HN 1.506 nan 8.150 nan 0.000 0.511 82 A N 4.697 127.558 122.820 0.068 0.000 2.540 82 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 82 A C -0.399 177.231 177.584 0.077 0.000 1.061 82 A CA -0.454 51.636 52.037 0.088 0.000 0.758 82 A CB -0.667 18.365 19.000 0.054 0.000 0.991 82 A HN 0.917 nan 8.150 nan 0.000 0.502 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.131 63.100 0.052 0.000 0.800 83 P CB 0.000 31.722 31.700 0.036 0.000 0.726