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 3ig9_1_C DATA FIRST_RESID 2 DATA SEQUENCE GGYVNIKTFT HPAGEGKEVK GMEVSVPFEI YSNEHRIADA HYQTFPSEKA DATA SEQUENCE AYTTVVTDAA DWRTKNAAMF TPTPV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 2 G C 0.000 174.845 174.900 -0.092 0.000 0.000 2 G CA 0.000 45.079 45.100 -0.035 0.000 0.000 3 G N -1.181 107.542 108.800 -0.129 0.000 2.610 3 G HA2 0.300 4.260 3.960 0.000 0.000 0.304 3 G HA3 0.300 4.260 3.960 0.000 0.000 0.304 3 G C -1.129 173.620 174.900 -0.251 0.000 1.309 3 G CA -0.221 44.811 45.100 -0.112 0.000 0.906 3 G HN 1.387 nan 8.290 nan 0.000 0.521 4 Y N -1.544 118.686 120.300 -0.116 0.000 2.524 4 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 4 Y C 0.599 176.356 175.900 -0.240 0.000 1.012 4 Y CA -0.837 57.166 58.100 -0.161 0.000 1.068 4 Y CB 2.469 40.806 38.460 -0.206 0.000 1.249 4 Y HN 0.460 nan 8.280 nan 0.000 0.468 5 V N 3.417 123.244 119.914 -0.146 0.000 2.350 5 V HA 0.264 4.384 4.120 0.000 0.000 0.276 5 V C -0.598 175.283 176.094 -0.356 0.000 1.028 5 V CA -1.055 61.038 62.300 -0.345 0.000 0.860 5 V CB 0.631 32.049 31.823 -0.675 0.000 0.990 5 V HN 0.689 nan 8.190 nan 0.000 0.453 6 N N 6.103 124.523 118.700 -0.467 0.000 2.462 6 N HA 0.454 5.194 4.740 0.000 0.000 0.242 6 N C -0.649 174.842 175.510 -0.032 0.000 1.010 6 N CA -0.136 52.671 53.050 -0.405 0.000 0.939 6 N CB 1.850 39.651 38.487 -1.143 0.000 1.127 6 N HN 0.549 nan 8.380 nan 0.000 0.509 7 I N 1.328 121.975 120.570 0.129 0.000 2.336 7 I HA 0.248 4.418 4.170 0.000 0.000 0.292 7 I C 0.466 176.689 176.117 0.177 0.000 0.991 7 I CA -0.538 60.847 61.300 0.141 0.000 1.227 7 I CB 1.281 39.317 38.000 0.060 0.000 1.366 7 I HN 0.123 nan 8.210 nan 0.000 0.466 8 K N 5.635 126.133 120.400 0.163 0.000 2.394 8 K HA 0.466 4.786 4.320 0.000 0.000 0.260 8 K C -0.461 176.062 176.600 -0.129 0.000 0.967 8 K CA -0.461 55.847 56.287 0.035 0.000 0.855 8 K CB 1.329 33.936 32.500 0.179 0.000 1.101 8 K HN 0.758 nan 8.250 nan 0.000 0.433 9 T N 0.390 114.869 114.554 -0.124 0.000 2.929 9 T HA 0.544 4.894 4.350 0.000 0.000 0.284 9 T C -0.285 174.363 174.700 -0.086 0.000 1.014 9 T CA -0.680 61.292 62.100 -0.213 0.000 1.051 9 T CB 0.527 69.363 68.868 -0.054 0.000 1.028 9 T HN 0.189 nan 8.240 nan 0.000 0.485 10 F N 0.324 120.394 119.950 0.200 0.000 2.450 10 F HA 0.475 5.003 4.527 0.000 0.000 0.332 10 F C 1.098 176.994 175.800 0.160 0.000 1.093 10 F CA -1.364 56.727 58.000 0.152 0.000 1.003 10 F CB 0.828 39.922 39.000 0.158 0.000 1.151 10 F HN 0.558 nan 8.300 nan 0.000 0.474 11 T N 2.256 116.965 114.554 0.258 0.000 2.940 11 T HA 0.349 4.699 4.350 0.000 0.000 0.309 11 T C -0.572 174.188 174.700 0.099 0.000 1.056 11 T CA 0.400 62.558 62.100 0.096 0.000 1.137 11 T CB -0.328 68.563 68.868 0.038 0.000 0.976 11 T HN 0.813 nan 8.240 nan 0.000 0.547 12 H N -0.089 118.925 119.070 -0.094 0.000 3.068 12 H HA 0.540 5.096 4.556 0.000 0.000 0.342 12 H C -3.409 171.856 175.328 -0.105 0.000 1.284 12 H CA -2.290 53.643 56.048 -0.192 0.000 1.181 12 H CB 0.161 29.557 29.762 -0.611 0.000 1.898 12 H HN 0.271 nan 8.280 nan 0.000 0.540 13 P HA 0.307 nan 4.420 nan 0.000 0.268 13 P C -0.484 176.836 177.300 0.034 0.000 1.208 13 P CA 0.104 63.202 63.100 -0.002 0.000 0.777 13 P CB 0.771 32.501 31.700 0.050 0.000 0.875 14 A N 1.992 124.814 122.820 0.003 0.000 3.292 14 A HA 0.612 4.932 4.320 0.000 0.000 0.231 14 A C 0.242 177.849 177.584 0.037 0.000 0.952 14 A CA 0.161 52.222 52.037 0.039 0.000 1.044 14 A CB -0.600 18.392 19.000 -0.014 0.000 1.236 14 A HN 0.815 nan 8.150 nan 0.000 0.525 15 G N -0.023 108.802 108.800 0.043 0.000 2.719 15 G HA2 0.068 4.028 3.960 0.000 0.000 0.686 15 G HA3 0.068 4.028 3.960 0.000 0.000 0.686 15 G C -0.354 174.557 174.900 0.018 0.000 1.201 15 G CA -0.180 44.939 45.100 0.031 0.000 0.768 15 G HN 1.053 nan 8.290 nan 0.000 0.629 16 E N 0.436 120.646 120.200 0.017 0.000 2.529 16 E HA 0.370 4.720 4.350 0.000 0.000 0.259 16 E C 1.649 178.252 176.600 0.005 0.000 0.966 16 E CA 1.606 58.012 56.400 0.011 0.000 0.937 16 E CB -0.137 29.570 29.700 0.011 0.000 0.923 16 E HN 2.391 nan 8.360 nan 0.000 0.468 17 G N 3.671 112.472 108.800 0.002 0.000 2.225 17 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 17 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 17 G C -0.000 174.894 174.900 -0.009 0.000 0.988 17 G CA 0.596 45.694 45.100 -0.003 0.000 0.625 17 G HN 0.532 nan 8.290 nan 0.000 0.527 18 K N 0.583 120.976 120.400 -0.011 0.000 2.340 18 K HA 0.682 5.002 4.320 0.000 0.000 0.244 18 K C -0.135 176.439 176.600 -0.043 0.000 0.973 18 K CA -0.498 55.775 56.287 -0.023 0.000 0.828 18 K CB 1.816 34.306 32.500 -0.016 0.000 1.226 18 K HN 0.523 nan 8.250 nan 0.000 0.437 19 E N -0.566 119.591 120.200 -0.072 0.000 2.433 19 E HA 0.447 4.797 4.350 0.000 0.000 0.278 19 E C -1.405 175.085 176.600 -0.183 0.000 0.976 19 E CA -1.058 55.261 56.400 -0.136 0.000 0.793 19 E CB 1.684 31.317 29.700 -0.112 0.000 1.311 19 E HN 0.116 nan 8.360 nan 0.000 0.460 20 V N 1.922 121.626 119.914 -0.350 0.000 2.384 20 V HA 0.276 4.396 4.120 0.000 0.000 0.287 20 V C -0.210 175.742 176.094 -0.236 0.000 1.020 20 V CA -0.806 61.315 62.300 -0.299 0.000 0.850 20 V CB 1.254 32.865 31.823 -0.354 0.000 0.987 20 V HN 0.538 nan 8.190 nan 0.000 0.436 21 K N 3.352 123.678 120.400 -0.124 0.000 2.298 21 K HA 0.414 4.734 4.320 0.000 0.000 0.280 21 K C 0.721 177.298 176.600 -0.040 0.000 1.032 21 K CA -0.128 56.118 56.287 -0.068 0.000 0.958 21 K CB 1.181 33.651 32.500 -0.049 0.000 0.978 21 K HN 0.850 nan 8.250 nan 0.000 0.472 22 G N 2.479 111.288 108.800 0.015 0.000 2.569 22 G HA2 0.354 4.314 3.960 0.000 0.000 0.249 22 G HA3 0.354 4.314 3.960 0.000 0.000 0.249 22 G C -0.106 174.793 174.900 -0.003 0.000 1.216 22 G CA -0.449 44.677 45.100 0.043 0.000 0.845 22 G HN 0.689 nan 8.290 nan 0.000 0.568 23 M N -0.770 118.814 119.600 -0.026 0.000 2.618 23 M HA 0.709 5.189 4.480 0.000 0.000 0.281 23 M C -1.459 174.773 176.300 -0.113 0.000 1.267 23 M CA -0.873 54.392 55.300 -0.058 0.000 0.845 23 M CB 2.567 35.136 32.600 -0.052 0.000 1.732 23 M HN 0.369 nan 8.290 nan 0.000 0.461 24 E N 1.169 121.251 120.200 -0.196 0.000 2.199 24 E HA 0.660 5.010 4.350 0.000 0.000 0.265 24 E C -1.723 174.749 176.600 -0.213 0.000 0.882 24 E CA -0.953 55.179 56.400 -0.447 0.000 0.759 24 E CB 3.195 32.334 29.700 -0.936 0.000 1.148 24 E HN 0.517 nan 8.360 nan 0.000 0.412 25 V N 2.142 122.049 119.914 -0.012 0.000 2.808 25 V HA 0.411 4.531 4.120 0.000 0.000 0.308 25 V C -1.304 174.926 176.094 0.226 0.000 1.099 25 V CA -0.412 61.975 62.300 0.145 0.000 0.920 25 V CB 2.332 34.252 31.823 0.161 0.000 1.014 25 V HN 0.652 nan 8.190 nan 0.000 0.425 26 S N 5.067 120.866 115.700 0.165 0.000 2.442 26 S HA 0.732 5.202 4.470 0.000 0.000 0.297 26 S C -0.633 174.018 174.600 0.085 0.000 1.131 26 S CA -0.493 57.735 58.200 0.047 0.000 1.092 26 S CB 1.441 64.567 63.200 -0.122 0.000 0.998 26 S HN 0.717 nan 8.310 nan 0.000 0.478 27 V N 5.138 125.049 119.914 -0.007 0.000 2.487 27 V HA 0.387 4.507 4.120 0.000 0.000 0.298 27 V C -2.530 173.479 176.094 -0.141 0.000 1.028 27 V CA -2.529 59.683 62.300 -0.147 0.000 0.860 27 V CB 1.391 32.861 31.823 -0.589 0.000 0.991 27 V HN 0.574 nan 8.190 nan 0.000 0.427 28 P HA -0.002 nan 4.420 nan 0.000 0.262 28 P C 0.531 177.675 177.300 -0.260 0.000 1.182 28 P CA 0.158 62.968 63.100 -0.484 0.000 0.761 28 P CB 0.335 31.820 31.700 -0.359 0.000 0.795 29 F N 4.048 123.803 119.950 -0.326 0.000 2.126 29 F HA -0.224 4.303 4.527 0.000 0.000 0.299 29 F C 2.071 177.819 175.800 -0.087 0.000 1.096 29 F CA 1.844 59.736 58.000 -0.180 0.000 1.255 29 F CB -0.289 38.618 39.000 -0.155 0.000 0.997 29 F HN 0.292 nan 8.300 nan 0.000 0.479 30 E N 0.691 120.775 120.200 -0.193 0.000 2.058 30 E HA -0.206 4.144 4.350 0.000 0.000 0.194 30 E C 2.190 178.645 176.600 -0.241 0.000 0.997 30 E CA 2.070 58.334 56.400 -0.227 0.000 0.801 30 E CB -0.487 29.165 29.700 -0.080 0.000 0.746 30 E HN 0.576 nan 8.360 nan 0.000 0.450 31 I N -0.332 120.126 120.570 -0.188 0.000 2.226 31 I HA -0.262 3.908 4.170 0.000 0.000 0.245 31 I C 2.049 178.054 176.117 -0.188 0.000 1.100 31 I CA 1.164 62.386 61.300 -0.130 0.000 1.374 31 I CB -0.311 37.632 38.000 -0.096 0.000 1.057 31 I HN 0.228 nan 8.210 nan 0.000 0.413 32 Y N 1.915 121.920 120.300 -0.491 0.000 2.114 32 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 32 Y C 2.913 178.659 175.900 -0.257 0.000 1.143 32 Y CA 1.976 59.757 58.100 -0.532 0.000 1.135 32 Y CB -0.406 37.696 38.460 -0.597 0.000 0.980 32 Y HN 0.243 nan 8.280 nan 0.000 0.499 33 S N -0.006 115.428 115.700 -0.443 0.000 2.402 33 S HA -0.181 4.289 4.470 0.000 0.000 0.229 33 S C 1.699 176.216 174.600 -0.139 0.000 1.021 33 S CA 1.318 59.290 58.200 -0.380 0.000 0.974 33 S CB -0.637 62.131 63.200 -0.720 0.000 0.800 33 S HN 0.506 nan 8.310 nan 0.000 0.484 34 N N 1.899 120.513 118.700 -0.143 0.000 2.244 34 N HA 0.046 4.786 4.740 0.000 0.000 0.183 34 N C 0.504 175.995 175.510 -0.032 0.000 1.016 34 N CA 1.069 54.079 53.050 -0.066 0.000 0.866 34 N CB -0.130 38.325 38.487 -0.053 0.000 0.980 34 N HN 0.805 nan 8.380 nan 0.000 0.430 35 E N 0.302 120.515 120.200 0.022 0.000 2.349 35 E HA 0.084 4.435 4.350 0.000 0.000 0.290 35 E C -1.604 175.090 176.600 0.156 0.000 0.901 35 E CA -0.525 55.879 56.400 0.007 0.000 0.800 35 E CB 0.858 30.566 29.700 0.014 0.000 1.303 35 E HN 0.324 nan 8.360 nan 0.000 0.397 36 H N 2.661 121.702 119.070 -0.049 0.000 2.930 36 H HA 0.529 5.085 4.556 0.000 0.000 0.371 36 H C -1.356 173.934 175.328 -0.063 0.000 1.169 36 H CA -1.155 54.883 56.048 -0.016 0.000 1.157 36 H CB 1.628 31.173 29.762 -0.361 0.000 1.789 36 H HN 0.484 nan 8.280 nan 0.000 0.547 37 R N 3.039 123.565 120.500 0.043 0.000 2.388 37 R HA 0.467 4.807 4.340 0.000 0.000 0.314 37 R C -1.373 174.982 176.300 0.092 0.000 0.959 37 R CA -0.641 55.443 56.100 -0.027 0.000 0.851 37 R CB 0.768 31.018 30.300 -0.082 0.000 1.168 37 R HN 0.651 nan 8.270 nan 0.000 0.472 38 I N 4.925 125.514 120.570 0.031 0.000 2.371 38 I HA 0.269 4.439 4.170 0.000 0.000 0.282 38 I C 0.593 176.662 176.117 -0.080 0.000 1.031 38 I CA -0.194 61.144 61.300 0.064 0.000 1.180 38 I CB 1.853 39.921 38.000 0.113 0.000 1.336 38 I HN 0.808 nan 8.210 nan 0.000 0.467 39 A N 3.957 126.606 122.820 -0.284 0.000 2.140 39 A HA 0.239 4.559 4.320 0.000 0.000 0.209 39 A C 0.527 178.078 177.584 -0.056 0.000 1.181 39 A CA 0.466 52.272 52.037 -0.385 0.000 0.824 39 A CB 0.223 18.628 19.000 -0.991 0.000 0.879 39 A HN 0.511 nan 8.150 nan 0.000 0.480 40 D N -2.264 118.247 120.400 0.186 0.000 2.477 40 D HA 0.607 5.247 4.640 0.000 0.000 0.234 40 D C 0.267 176.711 176.300 0.240 0.000 1.048 40 D CA 0.225 54.356 54.000 0.218 0.000 0.959 40 D CB 2.000 43.010 40.800 0.350 0.000 1.408 40 D HN -0.003 nan 8.370 nan 0.000 0.496 41 A N 0.425 123.238 122.820 -0.011 0.000 2.275 41 A HA -0.006 4.314 4.320 0.000 0.000 0.212 41 A C 0.389 177.851 177.584 -0.203 0.000 1.201 41 A CA 0.205 52.190 52.037 -0.087 0.000 0.843 41 A CB -0.199 18.676 19.000 -0.208 0.000 0.873 41 A HN 0.405 nan 8.150 nan 0.000 0.492 42 H N 0.454 119.554 119.070 0.050 0.000 2.799 42 H HA 0.349 4.905 4.556 0.000 0.000 0.225 42 H C -0.906 174.295 175.328 -0.212 0.000 1.904 42 H CA 0.399 56.441 56.048 -0.009 0.000 1.344 42 H CB -1.007 28.705 29.762 -0.082 0.000 1.744 42 H HN 0.676 nan 8.280 nan 0.000 0.542 43 Y N -0.871 119.204 120.300 -0.374 0.000 2.656 43 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 43 Y C -1.485 174.232 175.900 -0.306 0.000 1.179 43 Y CA -1.388 56.376 58.100 -0.559 0.000 1.050 43 Y CB 1.259 39.615 38.460 -0.174 0.000 1.308 43 Y HN 0.185 nan 8.280 nan 0.000 0.456 44 Q N 0.617 120.368 119.800 -0.082 0.000 2.495 44 Q HA 0.788 5.128 4.340 0.000 0.000 0.287 44 Q C -1.717 174.453 176.000 0.284 0.000 1.078 44 Q CA -1.124 54.734 55.803 0.092 0.000 0.793 44 Q CB 2.861 31.733 28.738 0.225 0.000 1.459 44 Q HN 0.826 nan 8.270 nan 0.000 0.422 45 T N 1.311 116.019 114.554 0.257 0.000 2.952 45 T HA 0.683 5.033 4.350 0.000 0.000 0.305 45 T C -1.973 172.870 174.700 0.239 0.000 1.064 45 T CA -0.594 61.631 62.100 0.207 0.000 1.008 45 T CB 0.895 69.841 68.868 0.131 0.000 1.078 45 T HN 0.532 nan 8.240 nan 0.000 0.459 46 F N 4.036 123.994 119.950 0.014 0.000 2.578 46 F HA 0.920 5.447 4.527 0.000 0.000 0.311 46 F C -3.175 172.589 175.800 -0.061 0.000 1.094 46 F CA -2.717 55.270 58.000 -0.021 0.000 0.923 46 F CB 1.301 40.293 39.000 -0.014 0.000 1.230 46 F HN 0.255 nan 8.300 nan 0.000 0.450 47 P HA 0.577 nan 4.420 nan 0.000 0.287 47 P C -1.358 175.873 177.300 -0.115 0.000 1.270 47 P CA -0.513 62.483 63.100 -0.174 0.000 0.844 47 P CB 1.957 33.593 31.700 -0.108 0.000 1.068 48 S N -0.530 115.090 115.700 -0.133 0.000 2.587 48 S HA 0.331 4.802 4.470 0.000 0.000 0.269 48 S C 0.552 175.157 174.600 0.008 0.000 1.154 48 S CA -0.621 57.555 58.200 -0.040 0.000 0.824 48 S CB 1.289 64.457 63.200 -0.054 0.000 1.118 48 S HN 0.201 nan 8.310 nan 0.000 0.462 49 E N 0.718 120.933 120.200 0.025 0.000 2.106 49 E HA 0.111 4.461 4.350 0.000 0.000 0.192 49 E C 0.039 176.720 176.600 0.136 0.000 0.984 49 E CA 1.111 57.546 56.400 0.060 0.000 0.806 49 E CB 0.078 29.795 29.700 0.029 0.000 0.750 49 E HN 0.501 nan 8.360 nan 0.000 0.458 50 K N -0.355 120.064 120.400 0.032 0.000 2.281 50 K HA 0.598 4.918 4.320 0.000 0.000 0.242 50 K C -0.951 175.424 176.600 -0.375 0.000 0.971 50 K CA -0.871 55.361 56.287 -0.092 0.000 0.834 50 K CB 1.966 34.415 32.500 -0.085 0.000 1.181 50 K HN -0.040 nan 8.250 nan 0.000 0.435 51 A N 1.114 123.450 122.820 -0.808 0.000 2.491 51 A HA 0.279 4.599 4.320 0.000 0.000 0.261 51 A C 0.927 178.246 177.584 -0.441 0.000 1.101 51 A CA 0.284 51.799 52.037 -0.871 0.000 0.772 51 A CB 0.095 18.530 19.000 -0.942 0.000 1.043 51 A HN 0.882 nan 8.150 nan 0.000 0.501 52 A N 3.069 125.609 122.820 -0.466 0.000 2.072 52 A HA 0.317 4.637 4.320 0.000 0.000 0.216 52 A C 0.374 177.785 177.584 -0.288 0.000 1.156 52 A CA 0.872 52.673 52.037 -0.393 0.000 0.701 52 A CB -0.110 18.593 19.000 -0.495 0.000 0.816 52 A HN 0.735 nan 8.150 nan 0.000 0.458 53 Y N -1.697 118.550 120.300 -0.088 0.000 2.528 53 Y HA 0.408 4.958 4.550 0.000 0.000 0.335 53 Y C 1.787 177.654 175.900 -0.054 0.000 1.093 53 Y CA -0.933 57.143 58.100 -0.041 0.000 1.134 53 Y CB 0.603 39.049 38.460 -0.022 0.000 1.253 53 Y HN 0.004 nan 8.280 nan 0.000 0.478 54 T N -0.407 114.245 114.554 0.164 0.000 2.708 54 T HA -0.085 4.265 4.350 0.000 0.000 0.266 54 T C 0.453 175.188 174.700 0.058 0.000 1.037 54 T CA 1.567 63.711 62.100 0.073 0.000 1.146 54 T CB -0.325 68.576 68.868 0.056 0.000 0.865 54 T HN 0.561 nan 8.240 nan 0.000 0.435 55 T N 3.491 118.089 114.554 0.073 0.000 2.738 55 T HA 0.400 4.750 4.350 0.000 0.000 0.293 55 T C -0.387 174.361 174.700 0.079 0.000 0.913 55 T CA -0.214 61.926 62.100 0.066 0.000 1.103 55 T CB 0.484 69.387 68.868 0.058 0.000 0.880 55 T HN -0.057 nan 8.240 nan 0.000 0.526 56 V N 5.060 125.012 119.914 0.063 0.000 2.409 56 V HA 0.260 4.380 4.120 0.000 0.000 0.291 56 V C 0.385 176.544 176.094 0.108 0.000 1.020 56 V CA -0.969 61.372 62.300 0.068 0.000 0.848 56 V CB 1.772 33.607 31.823 0.020 0.000 0.990 56 V HN 0.651 nan 8.190 nan 0.000 0.430 57 V N 5.177 125.173 119.914 0.138 0.000 2.585 57 V HA 0.056 4.176 4.120 0.000 0.000 0.296 57 V C 1.651 177.823 176.094 0.130 0.000 1.035 57 V CA 1.078 63.469 62.300 0.151 0.000 1.084 57 V CB 1.139 33.062 31.823 0.167 0.000 0.953 57 V HN 1.142 nan 8.190 nan 0.000 0.483 58 T N 1.513 116.135 114.554 0.113 0.000 2.755 58 T HA 0.040 4.390 4.350 0.000 0.000 0.251 58 T C 0.404 175.150 174.700 0.075 0.000 1.044 58 T CA 0.818 62.971 62.100 0.089 0.000 1.154 58 T CB 0.061 68.972 68.868 0.072 0.000 0.866 58 T HN 0.766 nan 8.240 nan 0.000 0.416 59 D N -0.365 120.086 120.400 0.085 0.000 2.714 59 D HA 0.681 5.321 4.640 0.000 0.000 0.278 59 D C 1.366 177.734 176.300 0.114 0.000 1.102 59 D CA -0.302 53.743 54.000 0.075 0.000 1.108 59 D CB 0.890 41.722 40.800 0.055 0.000 1.444 59 D HN 0.206 nan 8.370 nan 0.000 0.568 60 A N -0.030 122.849 122.820 0.098 0.000 1.908 60 A HA 0.062 4.382 4.320 0.000 0.000 0.218 60 A C 2.129 179.795 177.584 0.136 0.000 1.181 60 A CA 2.869 54.987 52.037 0.135 0.000 0.627 60 A CB -1.420 17.631 19.000 0.084 0.000 0.818 60 A HN 0.722 nan 8.150 nan 0.000 0.445 61 A N -0.352 122.518 122.820 0.085 0.000 1.902 61 A HA -0.193 4.127 4.320 0.000 0.000 0.217 61 A C 1.886 179.512 177.584 0.070 0.000 1.181 61 A CA 2.117 54.188 52.037 0.056 0.000 0.623 61 A CB -0.620 18.403 19.000 0.037 0.000 0.818 61 A HN 0.492 nan 8.150 nan 0.000 0.443 62 D N -1.464 119.001 120.400 0.108 0.000 2.144 62 D HA -0.172 4.468 4.640 0.000 0.000 0.199 62 D C 1.722 178.142 176.300 0.201 0.000 0.984 62 D CA 1.093 55.169 54.000 0.126 0.000 0.834 62 D CB -0.333 40.545 40.800 0.130 0.000 0.955 62 D HN 0.701 nan 8.370 nan 0.000 0.465 63 W N 1.222 122.539 121.300 0.028 0.000 2.381 63 W HA -0.138 4.522 4.660 0.000 0.000 0.301 63 W C 2.034 178.570 176.519 0.028 0.000 1.205 63 W CA 0.511 57.879 57.345 0.037 0.000 1.285 63 W CB -0.103 29.384 29.460 0.045 0.000 1.133 63 W HN -0.092 nan 8.180 nan 0.000 0.521 64 R N -0.080 120.325 120.500 -0.157 0.000 2.103 64 R HA -0.176 4.164 4.340 0.000 0.000 0.242 64 R C 2.191 178.346 176.300 -0.241 0.000 1.142 64 R CA 2.480 58.409 56.100 -0.285 0.000 0.960 64 R CB -0.927 29.297 30.300 -0.128 0.000 0.858 64 R HN 0.148 nan 8.270 nan 0.000 0.439 65 T N 1.001 115.486 114.554 -0.115 0.000 2.674 65 T HA -0.134 4.217 4.350 0.000 0.000 0.265 65 T C 1.700 176.333 174.700 -0.111 0.000 1.039 65 T CA 1.410 63.462 62.100 -0.081 0.000 1.150 65 T CB -0.058 68.799 68.868 -0.018 0.000 0.864 65 T HN 0.313 nan 8.240 nan 0.000 0.427 66 K N 1.017 121.369 120.400 -0.080 0.000 2.097 66 K HA -0.031 4.289 4.320 0.000 0.000 0.205 66 K C 2.340 178.791 176.600 -0.248 0.000 1.050 66 K CA 1.079 57.331 56.287 -0.059 0.000 0.938 66 K CB -0.247 32.347 32.500 0.156 0.000 0.718 66 K HN 0.365 nan 8.250 nan 0.000 0.442 67 N N 0.655 118.966 118.700 -0.647 0.000 2.104 67 N HA -0.190 4.550 4.740 0.000 0.000 0.190 67 N C 1.850 177.154 175.510 -0.343 0.000 1.024 67 N CA 0.993 53.562 53.050 -0.801 0.000 0.853 67 N CB -0.015 37.629 38.487 -1.406 0.000 1.008 67 N HN 0.186 nan 8.380 nan 0.000 0.424 68 A N 0.720 123.396 122.820 -0.241 0.000 1.933 68 A HA 0.011 4.332 4.320 0.000 0.000 0.218 68 A C 2.211 179.755 177.584 -0.066 0.000 1.175 68 A CA 1.579 53.579 52.037 -0.062 0.000 0.628 68 A CB -0.758 18.198 19.000 -0.073 0.000 0.814 68 A HN 0.469 nan 8.150 nan 0.000 0.444 69 A N -0.827 121.909 122.820 -0.141 0.000 2.121 69 A HA 0.035 4.355 4.320 0.000 0.000 0.218 69 A C 2.018 179.468 177.584 -0.222 0.000 1.154 69 A CA 1.282 53.242 52.037 -0.129 0.000 0.679 69 A CB -0.577 18.364 19.000 -0.098 0.000 0.795 69 A HN 0.538 nan 8.150 nan 0.000 0.458 70 M N -1.555 117.773 119.600 -0.453 0.000 2.557 70 M HA 0.018 4.498 4.480 0.000 0.000 0.259 70 M C 0.025 175.805 176.300 -0.866 0.000 1.086 70 M CA 1.021 55.864 55.300 -0.762 0.000 1.096 70 M CB -0.028 31.853 32.600 -1.198 0.000 1.424 70 M HN 0.497 nan 8.290 nan 0.000 0.488 71 F N -1.741 118.211 119.950 0.003 0.000 2.775 71 F HA 0.230 4.758 4.527 0.000 0.000 0.313 71 F C 0.395 176.192 175.800 -0.005 0.000 1.121 71 F CA -0.550 57.464 58.000 0.022 0.000 1.206 71 F CB -0.211 38.802 39.000 0.021 0.000 1.052 71 F HN -0.292 nan 8.300 nan 0.000 0.524 72 T N 4.093 118.677 114.554 0.049 0.000 2.749 72 T HA 0.330 4.680 4.350 0.000 0.000 0.295 72 T C -2.475 172.220 174.700 -0.008 0.000 0.936 72 T CA -1.254 60.859 62.100 0.021 0.000 1.060 72 T CB 0.971 69.833 68.868 -0.011 0.000 0.904 72 T HN -0.183 nan 8.240 nan 0.000 0.500 73 P HA 0.415 nan 4.420 nan 0.000 0.284 73 P C -0.443 176.840 177.300 -0.027 0.000 1.253 73 P CA -0.502 62.584 63.100 -0.024 0.000 0.800 73 P CB 0.762 32.458 31.700 -0.006 0.000 0.961 74 T N -0.638 113.892 114.554 -0.040 0.000 2.906 74 T HA 0.612 4.963 4.350 0.000 0.000 0.295 74 T C -2.998 171.684 174.700 -0.030 0.000 1.075 74 T CA -2.946 59.136 62.100 -0.031 0.000 1.005 74 T CB 1.089 69.938 68.868 -0.033 0.000 1.136 74 T HN 0.004 nan 8.240 nan 0.000 0.498 75 P HA 0.207 nan 4.420 nan 0.000 0.265 75 P C 0.313 177.599 177.300 -0.022 0.000 1.193 75 P CA -0.425 62.664 63.100 -0.019 0.000 0.765 75 P CB 0.436 32.128 31.700 -0.013 0.000 0.823 76 V N 0.000 119.902 119.914 -0.021 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 76 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556