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 3i56_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.122 63.200 -0.131 0.000 0.593 2 W N 2.664 123.963 121.300 -0.002 0.000 2.313 2 W HA 0.606 5.266 4.660 0.000 0.000 0.328 2 W C -0.827 175.689 176.519 -0.005 0.000 1.197 2 W CA -0.501 56.844 57.345 0.000 0.000 1.235 2 W CB -0.016 29.446 29.460 0.004 0.000 1.158 2 W HN 0.509 nan 8.180 nan 0.000 0.578 3 D N 1.522 122.077 120.400 0.259 0.000 2.225 3 D HA 0.163 4.803 4.640 0.000 0.000 0.249 3 D C 1.208 177.685 176.300 0.295 0.000 1.052 3 D CA -0.488 53.593 54.000 0.136 0.000 0.909 3 D CB 2.924 43.776 40.800 0.088 0.000 1.186 3 D HN 0.095 nan 8.370 nan 0.000 0.431 4 V N 1.468 121.483 119.914 0.168 0.000 2.255 4 V HA -0.103 4.017 4.120 0.000 0.000 0.243 4 V C 1.251 177.428 176.094 0.139 0.000 1.038 4 V CA 1.000 63.437 62.300 0.229 0.000 1.008 4 V CB -0.197 31.686 31.823 0.101 0.000 0.645 4 V HN 0.471 nan 8.190 nan 0.000 0.449 5 I N 0.347 120.940 120.570 0.039 0.000 2.395 5 I HA 0.150 4.320 4.170 0.000 0.000 0.289 5 I C 1.118 177.278 176.117 0.072 0.000 1.023 5 I CA 0.145 61.444 61.300 -0.002 0.000 1.350 5 I CB 1.152 39.065 38.000 -0.144 0.000 1.409 5 I HN 0.110 nan 8.210 nan 0.000 0.507 6 K N 4.007 124.474 120.400 0.111 0.000 2.108 6 K HA 0.118 4.438 4.320 0.000 0.000 0.204 6 K C -0.217 176.551 176.600 0.280 0.000 1.036 6 K CA 0.684 57.085 56.287 0.189 0.000 0.965 6 K CB 0.245 32.891 32.500 0.244 0.000 0.804 6 K HN 0.816 nan 8.250 nan 0.000 0.454 7 H N -2.766 116.406 119.070 0.170 0.000 2.987 7 H HA 0.331 4.887 4.556 0.000 0.000 0.316 7 H C -3.206 172.305 175.328 0.304 0.000 1.380 7 H CA -2.072 54.095 56.048 0.199 0.000 1.160 7 H CB 1.116 30.953 29.762 0.125 0.000 1.865 7 H HN -0.245 nan 8.280 nan 0.000 0.521 8 P HA 0.076 nan 4.420 nan 0.000 0.276 8 P C -0.760 176.554 177.300 0.023 0.000 1.230 8 P CA -0.122 63.069 63.100 0.151 0.000 0.776 8 P CB 0.381 32.149 31.700 0.113 0.000 0.888 9 H N 3.883 122.854 119.070 -0.165 0.000 3.008 9 H HA 0.223 4.779 4.556 0.000 0.000 0.268 9 H C -0.841 174.428 175.328 -0.098 0.000 1.323 9 H CA -0.152 55.829 56.048 -0.111 0.000 1.401 9 H CB 0.150 29.837 29.762 -0.126 0.000 1.556 9 H HN 0.095 nan 8.280 nan 0.000 0.502 10 V N 6.726 126.561 119.914 -0.132 0.000 2.318 10 V HA 0.424 4.544 4.120 0.000 0.000 0.271 10 V C -0.427 175.592 176.094 -0.125 0.000 1.030 10 V CA 0.070 62.312 62.300 -0.097 0.000 0.844 10 V CB 0.901 32.686 31.823 -0.064 0.000 1.015 10 V HN 0.909 nan 8.190 nan 0.000 0.460 11 T N 1.585 116.100 114.554 -0.065 0.000 2.778 11 T HA 0.509 4.859 4.350 0.000 0.000 0.293 11 T C 0.606 175.298 174.700 -0.014 0.000 1.144 11 T CA -0.274 61.803 62.100 -0.039 0.000 1.010 11 T CB 1.653 70.527 68.868 0.009 0.000 1.325 11 T HN 0.441 nan 8.240 nan 0.000 0.515 12 E N 0.256 120.454 120.200 -0.004 0.000 2.110 12 E HA -0.067 4.283 4.350 0.000 0.000 0.193 12 E C 1.905 178.508 176.600 0.004 0.000 0.988 12 E CA 0.928 57.326 56.400 -0.004 0.000 0.804 12 E CB -0.032 29.672 29.700 0.007 0.000 0.745 12 E HN 0.610 nan 8.360 nan 0.000 0.458 13 K N 0.329 120.742 120.400 0.022 0.000 2.288 13 K HA 0.002 4.322 4.320 0.000 0.000 0.201 13 K C 1.921 178.524 176.600 0.006 0.000 1.048 13 K CA 0.823 57.125 56.287 0.025 0.000 0.956 13 K CB 0.038 32.558 32.500 0.033 0.000 0.746 13 K HN 0.130 nan 8.250 nan 0.000 0.461 14 A N 0.589 123.411 122.820 0.005 0.000 1.970 14 A HA -0.061 4.259 4.320 0.000 0.000 0.216 14 A C 1.936 179.473 177.584 -0.079 0.000 1.170 14 A CA 0.742 52.761 52.037 -0.029 0.000 0.645 14 A CB -0.161 18.845 19.000 0.009 0.000 0.816 14 A HN 0.190 nan 8.150 nan 0.000 0.447 15 M N 0.363 119.915 119.600 -0.080 0.000 2.200 15 M HA -0.040 4.440 4.480 0.000 0.000 0.265 15 M C 1.450 177.636 176.300 -0.190 0.000 1.066 15 M CA 0.968 56.191 55.300 -0.129 0.000 1.127 15 M CB -1.565 30.969 32.600 -0.110 0.000 1.379 15 M HN 0.352 nan 8.290 nan 0.000 0.420 16 N N 0.990 119.618 118.700 -0.121 0.000 2.188 16 N HA -0.131 4.609 4.740 0.000 0.000 0.184 16 N C 1.142 176.620 175.510 -0.054 0.000 1.018 16 N CA 1.227 54.221 53.050 -0.092 0.000 0.858 16 N CB -0.312 38.249 38.487 0.122 0.000 0.989 16 N HN 0.315 nan 8.380 nan 0.000 0.426 17 D N 0.080 120.457 120.400 -0.039 0.000 2.269 17 D HA -0.017 4.623 4.640 0.000 0.000 0.208 17 D C 1.868 178.122 176.300 -0.077 0.000 0.963 17 D CA 0.330 54.315 54.000 -0.025 0.000 0.864 17 D CB 0.044 40.823 40.800 -0.035 0.000 0.936 17 D HN 0.239 nan 8.370 nan 0.000 0.505 18 M N 0.035 119.550 119.600 -0.140 0.000 2.248 18 M HA -0.097 4.383 4.480 0.000 0.000 0.265 18 M C 0.746 176.932 176.300 -0.190 0.000 1.079 18 M CA 1.279 56.484 55.300 -0.158 0.000 1.150 18 M CB 0.325 32.822 32.600 -0.171 0.000 1.366 18 M HN -0.192 nan 8.290 nan 0.000 0.433 19 D N -0.038 120.159 120.400 -0.337 0.000 2.120 19 D HA -0.064 4.576 4.640 0.000 0.000 0.202 19 D C 1.717 177.812 176.300 -0.340 0.000 0.972 19 D CA 1.549 55.267 54.000 -0.469 0.000 0.837 19 D CB -0.281 39.980 40.800 -0.898 0.000 0.989 19 D HN 0.441 nan 8.370 nan 0.000 0.469 20 F N 0.198 120.135 119.950 -0.021 0.000 2.446 20 F HA 0.187 4.714 4.527 0.000 0.000 0.292 20 F C 2.189 177.979 175.800 -0.017 0.000 1.096 20 F CA 0.153 58.142 58.000 -0.017 0.000 1.438 20 F CB 0.268 39.259 39.000 -0.015 0.000 1.107 20 F HN -0.218 nan 8.300 nan 0.000 0.546 21 Q N -0.207 119.671 119.800 0.130 0.000 2.217 21 Q HA 0.088 4.428 4.340 0.000 0.000 0.217 21 Q C -0.269 175.746 176.000 0.024 0.000 0.844 21 Q CA -0.135 55.711 55.803 0.072 0.000 0.957 21 Q CB 0.455 29.231 28.738 0.063 0.000 1.127 21 Q HN 0.215 nan 8.270 nan 0.000 0.503 22 N N 1.692 120.391 118.700 -0.002 0.000 2.758 22 N HA -0.161 4.579 4.740 0.000 0.000 0.248 22 N C -1.559 173.932 175.510 -0.032 0.000 1.076 22 N CA 0.811 53.848 53.050 -0.022 0.000 0.696 22 N CB -0.536 37.950 38.487 -0.003 0.000 0.979 22 N HN 0.130 nan 8.380 nan 0.000 0.550 23 K N 0.425 120.793 120.400 -0.053 0.000 2.292 23 K HA 0.510 4.830 4.320 0.000 0.000 0.257 23 K C -0.405 176.113 176.600 -0.137 0.000 0.940 23 K CA -0.678 55.567 56.287 -0.069 0.000 0.811 23 K CB 1.547 34.016 32.500 -0.051 0.000 1.120 23 K HN 0.073 nan 8.250 nan 0.000 0.428 24 L N 3.063 124.176 121.223 -0.183 0.000 2.296 24 L HA 0.346 4.686 4.340 0.000 0.000 0.286 24 L C -0.277 176.284 176.870 -0.514 0.000 1.023 24 L CA -0.697 53.907 54.840 -0.393 0.000 0.812 24 L CB 1.654 43.434 42.059 -0.464 0.000 1.223 24 L HN 0.469 nan 8.230 nan 0.000 0.421 25 Q N 2.911 122.378 119.800 -0.555 0.000 2.271 25 Q HA 0.579 4.919 4.340 0.000 0.000 0.258 25 Q C -1.458 174.179 176.000 -0.605 0.000 0.936 25 Q CA -0.294 55.257 55.803 -0.420 0.000 0.909 25 Q CB 2.003 30.620 28.738 -0.201 0.000 1.253 25 Q HN 0.371 nan 8.270 nan 0.000 0.440 26 F N 0.211 120.135 119.950 -0.044 0.000 2.577 26 F HA 0.642 5.169 4.527 0.000 0.000 0.318 26 F C -0.173 175.572 175.800 -0.090 0.000 1.065 26 F CA -1.215 56.753 58.000 -0.054 0.000 0.929 26 F CB 1.643 40.629 39.000 -0.023 0.000 1.237 26 F HN 0.469 nan 8.300 nan 0.000 0.468 27 A N 2.419 125.265 122.820 0.043 0.000 2.280 27 A HA 0.686 5.006 4.320 0.000 0.000 0.320 27 A C -0.516 177.077 177.584 0.015 0.000 1.366 27 A CA -0.534 51.471 52.037 -0.053 0.000 0.938 27 A CB -0.001 18.828 19.000 -0.285 0.000 1.157 27 A HN 0.706 nan 8.150 nan 0.000 0.536 28 V N 0.032 119.976 119.914 0.050 0.000 3.267 28 V HA 0.537 4.657 4.120 0.000 0.000 0.317 28 V C 0.147 176.260 176.094 0.032 0.000 1.131 28 V CA -1.101 61.234 62.300 0.058 0.000 1.031 28 V CB 1.270 33.133 31.823 0.067 0.000 1.159 28 V HN 0.725 nan 8.190 nan 0.000 0.454 29 D N 1.362 121.779 120.400 0.029 0.000 2.350 29 D HA 0.037 4.677 4.640 0.000 0.000 0.249 29 D C 0.749 176.955 176.300 -0.156 0.000 1.119 29 D CA 0.294 54.240 54.000 -0.090 0.000 0.886 29 D CB 1.461 42.164 40.800 -0.161 0.000 1.195 29 D HN 0.859 nan 8.370 nan 0.000 0.437 30 D N 3.317 123.604 120.400 -0.188 0.000 2.351 30 D HA -0.178 4.462 4.640 0.000 0.000 0.216 30 D C 0.995 177.177 176.300 -0.196 0.000 0.968 30 D CA 0.594 54.499 54.000 -0.158 0.000 0.899 30 D CB 0.044 40.770 40.800 -0.124 0.000 0.907 30 D HN 0.408 nan 8.370 nan 0.000 0.514 31 R N 0.312 120.592 120.500 -0.367 0.000 2.312 31 R HA 0.305 4.645 4.340 0.000 0.000 0.205 31 R C 0.785 177.023 176.300 -0.103 0.000 0.904 31 R CA 0.051 55.955 56.100 -0.326 0.000 1.052 31 R CB 0.517 30.444 30.300 -0.623 0.000 1.014 31 R HN 0.049 nan 8.270 nan 0.000 0.503 32 A N 1.904 124.693 122.820 -0.051 0.000 2.362 32 A HA 0.316 4.636 4.320 0.000 0.000 0.276 32 A C 0.519 178.160 177.584 0.095 0.000 1.153 32 A CA -0.438 51.701 52.037 0.171 0.000 0.813 32 A CB 0.471 19.610 19.000 0.232 0.000 1.081 32 A HN 0.287 nan 8.150 nan 0.000 0.507 33 S N 2.527 118.292 115.700 0.109 0.000 2.655 33 S HA 0.284 4.754 4.470 0.000 0.000 0.265 33 S C 0.923 175.558 174.600 0.059 0.000 1.240 33 S CA -0.209 58.031 58.200 0.067 0.000 0.986 33 S CB 0.725 63.962 63.200 0.063 0.000 0.985 33 S HN 0.653 nan 8.310 nan 0.000 0.562 34 K N 0.461 120.887 120.400 0.043 0.000 2.057 34 K HA -0.041 4.279 4.320 0.000 0.000 0.207 34 K C 2.207 178.831 176.600 0.040 0.000 1.049 34 K CA 1.379 57.690 56.287 0.040 0.000 0.931 34 K CB -0.925 31.593 32.500 0.031 0.000 0.714 34 K HN 0.813 nan 8.250 nan 0.000 0.440 35 G N 0.938 109.760 108.800 0.036 0.000 2.443 35 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 35 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 35 G C 1.121 176.039 174.900 0.030 0.000 1.131 35 G CA 0.475 45.593 45.100 0.030 0.000 0.775 35 G HN 0.314 nan 8.290 nan 0.000 0.547 36 E N -0.225 120.001 120.200 0.043 0.000 2.158 36 E HA -0.001 4.349 4.350 0.000 0.000 0.191 36 E C 2.623 179.246 176.600 0.039 0.000 0.982 36 E CA 0.379 56.805 56.400 0.043 0.000 0.823 36 E CB 0.111 29.863 29.700 0.085 0.000 0.766 36 E HN 0.296 nan 8.360 nan 0.000 0.468 37 V N 1.248 121.191 119.914 0.049 0.000 2.453 37 V HA -0.193 3.927 4.120 0.000 0.000 0.247 37 V C 2.259 178.368 176.094 0.023 0.000 1.048 37 V CA 1.644 63.966 62.300 0.037 0.000 1.049 37 V CB -0.523 31.334 31.823 0.057 0.000 0.672 37 V HN 0.285 nan 8.190 nan 0.000 0.457 38 A N 0.175 123.015 122.820 0.034 0.000 1.858 38 A HA -0.249 4.071 4.320 0.000 0.000 0.216 38 A C 2.021 179.619 177.584 0.023 0.000 1.190 38 A CA 2.079 54.138 52.037 0.036 0.000 0.617 38 A CB -0.675 18.346 19.000 0.035 0.000 0.827 38 A HN 0.509 nan 8.150 nan 0.000 0.443 39 D N 0.077 120.483 120.400 0.011 0.000 2.104 39 D HA -0.082 4.558 4.640 0.000 0.000 0.194 39 D C 2.258 178.548 176.300 -0.017 0.000 0.994 39 D CA 1.643 55.641 54.000 -0.003 0.000 0.830 39 D CB -0.539 40.255 40.800 -0.011 0.000 0.959 39 D HN 0.414 nan 8.370 nan 0.000 0.452 40 A N 0.613 123.415 122.820 -0.030 0.000 1.908 40 A HA -0.157 4.163 4.320 0.000 0.000 0.218 40 A C 2.533 180.077 177.584 -0.068 0.000 1.181 40 A CA 1.407 53.407 52.037 -0.062 0.000 0.627 40 A CB -0.740 18.218 19.000 -0.070 0.000 0.818 40 A HN 0.167 nan 8.150 nan 0.000 0.445 41 V N 0.058 119.954 119.914 -0.031 0.000 2.427 41 V HA -0.234 3.886 4.120 0.000 0.000 0.248 41 V C 2.290 178.469 176.094 0.141 0.000 1.051 41 V CA 2.122 64.465 62.300 0.072 0.000 1.048 41 V CB -0.822 31.046 31.823 0.075 0.000 0.666 41 V HN 0.632 nan 8.190 nan 0.000 0.456 42 E N -0.168 120.071 120.200 0.066 0.000 2.208 42 E HA -0.202 4.148 4.350 0.000 0.000 0.193 42 E C 2.133 178.744 176.600 0.018 0.000 0.988 42 E CA 1.110 57.544 56.400 0.057 0.000 0.828 42 E CB 0.004 29.725 29.700 0.034 0.000 0.763 42 E HN 0.678 nan 8.360 nan 0.000 0.478 43 E N 0.103 120.287 120.200 -0.026 0.000 2.190 43 E HA -0.048 4.302 4.350 0.000 0.000 0.191 43 E C 1.955 178.478 176.600 -0.128 0.000 0.978 43 E CA 0.427 56.788 56.400 -0.065 0.000 0.839 43 E CB 0.312 29.970 29.700 -0.071 0.000 0.787 43 E HN 0.029 nan 8.360 nan 0.000 0.473 44 Q N -0.942 118.725 119.800 -0.222 0.000 2.398 44 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 44 Q C 0.613 176.201 176.000 -0.685 0.000 0.932 44 Q CA 0.897 56.412 55.803 -0.480 0.000 0.916 44 Q CB 0.533 28.867 28.738 -0.672 0.000 1.024 44 Q HN 0.462 nan 8.270 nan 0.000 0.504 45 Y N -0.996 119.299 120.300 -0.009 0.000 2.432 45 Y HA 0.119 4.669 4.550 0.000 0.000 0.252 45 Y C -0.120 175.792 175.900 0.020 0.000 1.097 45 Y CA -0.477 57.635 58.100 0.021 0.000 1.250 45 Y CB 0.931 39.425 38.460 0.056 0.000 1.245 45 Y HN 0.005 nan 8.280 nan 0.000 0.522 46 D N 1.267 121.727 120.400 0.100 0.000 2.828 46 D HA -0.123 4.517 4.640 0.000 0.000 0.241 46 D C -0.802 175.549 176.300 0.086 0.000 1.142 46 D CA 0.884 54.924 54.000 0.067 0.000 0.755 46 D CB -0.848 39.977 40.800 0.042 0.000 1.014 46 D HN 0.196 nan 8.370 nan 0.000 0.420 47 V N -2.267 117.705 119.914 0.096 0.000 3.119 47 V HA 0.887 5.007 4.120 0.000 0.000 0.311 47 V C 0.351 176.483 176.094 0.063 0.000 1.259 47 V CA -0.484 61.866 62.300 0.084 0.000 1.067 47 V CB 2.287 34.174 31.823 0.106 0.000 1.123 47 V HN 0.129 nan 8.190 nan 0.000 0.463 48 T N 1.014 115.600 114.554 0.053 0.000 2.833 48 T HA 0.573 4.923 4.350 0.000 0.000 0.297 48 T C -0.493 174.234 174.700 0.045 0.000 1.015 48 T CA -0.250 61.875 62.100 0.042 0.000 0.963 48 T CB 1.081 69.968 68.868 0.031 0.000 0.955 48 T HN 0.656 nan 8.240 nan 0.000 0.449 49 V N 4.348 124.291 119.914 0.048 0.000 2.488 49 V HA 0.169 4.289 4.120 0.000 0.000 0.277 49 V C 1.108 177.225 176.094 0.038 0.000 1.046 49 V CA -0.156 62.174 62.300 0.051 0.000 0.986 49 V CB 1.106 32.965 31.823 0.060 0.000 0.989 49 V HN 0.817 nan 8.190 nan 0.000 0.475 50 E N 2.834 123.055 120.200 0.034 0.000 2.079 50 E HA 0.077 4.427 4.350 0.000 0.000 0.191 50 E C 0.602 177.217 176.600 0.026 0.000 0.961 50 E CA 0.599 57.015 56.400 0.027 0.000 0.823 50 E CB 0.437 30.151 29.700 0.023 0.000 0.789 50 E HN 0.742 nan 8.360 nan 0.000 0.459 51 Q N 0.107 119.924 119.800 0.028 0.000 2.379 51 Q HA 0.447 4.787 4.340 0.000 0.000 0.278 51 Q C -1.739 174.281 176.000 0.033 0.000 1.068 51 Q CA -0.491 55.327 55.803 0.026 0.000 0.816 51 Q CB 2.592 31.342 28.738 0.019 0.000 1.387 51 Q HN -0.121 nan 8.270 nan 0.000 0.413 52 V N 2.798 122.732 119.914 0.032 0.000 2.604 52 V HA 0.566 4.686 4.120 0.000 0.000 0.305 52 V C -0.684 175.425 176.094 0.025 0.000 1.043 52 V CA -0.839 61.484 62.300 0.039 0.000 0.888 52 V CB 2.035 33.887 31.823 0.048 0.000 0.995 52 V HN 0.756 nan 8.190 nan 0.000 0.429 53 N N 2.019 120.731 118.700 0.020 0.000 2.346 53 N HA 0.576 5.316 4.740 0.000 0.000 0.289 53 N C -0.614 174.898 175.510 0.003 0.000 1.027 53 N CA -0.326 52.728 53.050 0.007 0.000 0.864 53 N CB 2.840 41.327 38.487 -0.002 0.000 1.370 53 N HN 0.871 nan 8.380 nan 0.000 0.481 54 T N -0.889 113.666 114.554 0.001 0.000 2.949 54 T HA 0.534 4.884 4.350 0.000 0.000 0.287 54 T C -0.422 174.268 174.700 -0.017 0.000 1.034 54 T CA -0.718 61.379 62.100 -0.005 0.000 1.018 54 T CB 2.657 71.528 68.868 0.004 0.000 1.135 54 T HN 0.482 nan 8.240 nan 0.000 0.532 55 Q N 0.661 120.445 119.800 -0.026 0.000 2.403 55 Q HA 0.242 4.582 4.340 0.000 0.000 0.267 55 Q C -1.823 174.159 176.000 -0.031 0.000 0.991 55 Q CA -0.703 55.081 55.803 -0.030 0.000 0.906 55 Q CB 1.718 30.430 28.738 -0.044 0.000 1.422 55 Q HN 0.726 nan 8.270 nan 0.000 0.400 56 N N 2.631 121.317 118.700 -0.024 0.000 2.420 56 N HA 0.225 4.965 4.740 0.000 0.000 0.249 56 N C -0.861 174.639 175.510 -0.018 0.000 1.033 56 N CA 0.168 53.205 53.050 -0.022 0.000 0.944 56 N CB 1.505 39.980 38.487 -0.021 0.000 1.113 56 N HN 0.540 nan 8.380 nan 0.000 0.502 57 T N 1.915 116.460 114.554 -0.015 0.000 2.828 57 T HA 0.141 4.491 4.350 0.000 0.000 0.290 57 T C 1.706 176.409 174.700 0.005 0.000 1.019 57 T CA -0.350 61.748 62.100 -0.005 0.000 1.031 57 T CB 0.793 69.664 68.868 0.005 0.000 1.001 57 T HN 0.240 nan 8.240 nan 0.000 0.531 58 M N 1.791 121.398 119.600 0.011 0.000 2.726 58 M HA 0.098 4.578 4.480 0.000 0.000 0.211 58 M C -0.041 176.272 176.300 0.020 0.000 1.190 58 M CA 0.458 55.766 55.300 0.013 0.000 1.000 58 M CB -1.430 31.177 32.600 0.012 0.000 1.790 58 M HN 0.527 nan 8.290 nan 0.000 0.467 59 D N -0.854 119.562 120.400 0.027 0.000 2.474 59 D HA 0.290 4.930 4.640 0.000 0.000 0.213 59 D C 1.425 177.742 176.300 0.027 0.000 1.120 59 D CA 0.798 54.820 54.000 0.036 0.000 0.836 59 D CB 0.751 41.589 40.800 0.064 0.000 1.019 59 D HN 0.460 nan 8.370 nan 0.000 0.507 60 G N 0.660 109.469 108.800 0.015 0.000 2.176 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 60 G C 0.175 175.075 174.900 -0.000 0.000 0.979 60 G CA -0.016 45.086 45.100 0.003 0.000 0.641 60 G HN 0.353 nan 8.290 nan 0.000 0.530 61 E N -0.190 120.020 120.200 0.018 0.000 2.232 61 E HA 0.581 4.931 4.350 0.000 0.000 0.264 61 E C -0.217 176.385 176.600 0.004 0.000 0.973 61 E CA -0.886 55.526 56.400 0.021 0.000 0.849 61 E CB 1.564 31.306 29.700 0.069 0.000 1.198 61 E HN 0.168 nan 8.360 nan 0.000 0.407 62 K N 1.879 122.276 120.400 -0.005 0.000 2.235 62 K HA 0.202 4.522 4.320 0.000 0.000 0.266 62 K C -0.950 175.640 176.600 -0.017 0.000 0.980 62 K CA -0.533 55.744 56.287 -0.016 0.000 0.849 62 K CB 1.045 33.532 32.500 -0.022 0.000 1.098 62 K HN 0.285 nan 8.250 nan 0.000 0.445 63 K N 2.825 123.196 120.400 -0.048 0.000 2.211 63 K HA 0.426 4.746 4.320 0.000 0.000 0.275 63 K C -1.455 175.113 176.600 -0.055 0.000 1.024 63 K CA -0.500 55.730 56.287 -0.096 0.000 0.887 63 K CB 1.501 33.865 32.500 -0.226 0.000 1.084 63 K HN 0.606 nan 8.250 nan 0.000 0.463 64 A N 3.968 126.784 122.820 -0.007 0.000 2.304 64 A HA 0.438 4.758 4.320 0.000 0.000 0.314 64 A C -1.030 176.572 177.584 0.030 0.000 1.187 64 A CA -0.786 51.275 52.037 0.040 0.000 0.810 64 A CB 1.237 20.303 19.000 0.110 0.000 1.183 64 A HN 0.496 nan 8.150 nan 0.000 0.487 65 V N 3.999 123.913 119.914 -0.000 0.000 2.304 65 V HA 0.256 4.376 4.120 0.000 0.000 0.269 65 V C -0.096 176.008 176.094 0.018 0.000 1.036 65 V CA -0.407 61.878 62.300 -0.025 0.000 0.840 65 V CB 0.803 32.602 31.823 -0.041 0.000 1.036 65 V HN 0.584 nan 8.190 nan 0.000 0.466 66 V N 5.945 125.884 119.914 0.042 0.000 2.383 66 V HA 0.437 4.557 4.120 0.000 0.000 0.275 66 V C 0.405 176.521 176.094 0.036 0.000 1.036 66 V CA -0.584 61.767 62.300 0.084 0.000 0.889 66 V CB 1.480 33.437 31.823 0.223 0.000 0.985 66 V HN 0.823 nan 8.190 nan 0.000 0.459 67 R N 4.727 125.247 120.500 0.033 0.000 2.312 67 R HA 0.635 4.975 4.340 0.000 0.000 0.311 67 R C -0.882 175.436 176.300 0.029 0.000 1.004 67 R CA -0.550 55.562 56.100 0.019 0.000 0.902 67 R CB 0.878 31.188 30.300 0.016 0.000 1.073 67 R HN 0.670 nan 8.270 nan 0.000 0.457 68 L N 1.995 123.231 121.223 0.021 0.000 2.400 68 L HA 0.404 4.744 4.340 0.000 0.000 0.264 68 L C 0.732 177.615 176.870 0.022 0.000 1.061 68 L CA -0.846 54.011 54.840 0.027 0.000 0.799 68 L CB 1.577 43.648 42.059 0.021 0.000 1.240 68 L HN 0.747 nan 8.230 nan 0.000 0.461 69 S N -1.111 114.603 115.700 0.024 0.000 2.655 69 S HA 0.136 4.606 4.470 0.000 0.000 0.265 69 S C 0.658 175.268 174.600 0.017 0.000 1.240 69 S CA -0.635 57.577 58.200 0.020 0.000 0.986 69 S CB 0.964 64.177 63.200 0.022 0.000 0.985 69 S HN 0.644 nan 8.310 nan 0.000 0.562 70 E N 0.423 120.633 120.200 0.016 0.000 2.268 70 E HA -0.136 4.214 4.350 0.000 0.000 0.195 70 E C 0.964 177.573 176.600 0.014 0.000 0.995 70 E CA 1.085 57.494 56.400 0.015 0.000 0.836 70 E CB -0.176 29.532 29.700 0.014 0.000 0.763 70 E HN 0.624 nan 8.360 nan 0.000 0.491 71 D N 1.080 121.489 120.400 0.016 0.000 2.183 71 D HA -0.057 4.583 4.640 0.000 0.000 0.203 71 D C 0.213 176.524 176.300 0.017 0.000 0.969 71 D CA 0.892 54.901 54.000 0.016 0.000 0.842 71 D CB 0.014 40.824 40.800 0.017 0.000 0.957 71 D HN 0.138 nan 8.370 nan 0.000 0.484 72 D N 0.981 121.393 120.400 0.019 0.000 2.168 72 D HA 0.222 4.862 4.640 0.000 0.000 0.246 72 D C -0.729 175.578 176.300 0.010 0.000 1.050 72 D CA -0.282 53.730 54.000 0.020 0.000 0.857 72 D CB 1.982 42.799 40.800 0.028 0.000 1.169 72 D HN -0.104 nan 8.370 nan 0.000 0.453 73 D N 0.140 120.543 120.400 0.006 0.000 2.381 73 D HA 0.402 5.042 4.640 0.000 0.000 0.235 73 D C 0.663 176.951 176.300 -0.020 0.000 1.068 73 D CA -0.671 53.325 54.000 -0.007 0.000 0.832 73 D CB 1.430 42.226 40.800 -0.005 0.000 1.101 73 D HN 0.289 nan 8.370 nan 0.000 0.515 74 A N 3.387 126.185 122.820 -0.037 0.000 2.019 74 A HA -0.204 4.116 4.320 0.000 0.000 0.219 74 A C 1.804 179.339 177.584 -0.082 0.000 1.164 74 A CA 1.313 53.309 52.037 -0.067 0.000 0.644 74 A CB -0.358 18.592 19.000 -0.083 0.000 0.805 74 A HN 0.752 nan 8.150 nan 0.000 0.449 75 Q N -0.574 119.183 119.800 -0.071 0.000 2.119 75 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 75 Q C 1.874 177.844 176.000 -0.050 0.000 0.972 75 Q CA 1.510 57.269 55.803 -0.073 0.000 0.847 75 Q CB -0.159 28.536 28.738 -0.071 0.000 0.903 75 Q HN 0.756 nan 8.270 nan 0.000 0.433 76 E N 0.027 120.208 120.200 -0.032 0.000 2.152 76 E HA -0.121 4.229 4.350 0.000 0.000 0.192 76 E C 2.029 178.628 176.600 -0.001 0.000 0.983 76 E CA 1.047 57.440 56.400 -0.011 0.000 0.818 76 E CB 0.213 29.913 29.700 -0.001 0.000 0.758 76 E HN 0.137 nan 8.360 nan 0.000 0.467 77 V N 1.056 120.962 119.914 -0.013 0.000 2.453 77 V HA -0.167 3.953 4.120 0.000 0.000 0.247 77 V C 2.244 178.321 176.094 -0.028 0.000 1.048 77 V CA 1.681 63.978 62.300 -0.004 0.000 1.049 77 V CB -0.481 31.319 31.823 -0.038 0.000 0.672 77 V HN 0.266 nan 8.190 nan 0.000 0.457 78 A N 0.759 123.537 122.820 -0.070 0.000 2.014 78 A HA -0.118 4.202 4.320 0.000 0.000 0.218 78 A C 2.498 180.069 177.584 -0.022 0.000 1.163 78 A CA 1.662 53.655 52.037 -0.073 0.000 0.652 78 A CB -0.503 18.428 19.000 -0.115 0.000 0.808 78 A HN 0.652 nan 8.150 nan 0.000 0.449 79 S N 0.992 116.684 115.700 -0.014 0.000 2.406 79 S HA -0.193 4.277 4.470 0.000 0.000 0.228 79 S C 2.010 176.623 174.600 0.022 0.000 1.020 79 S CA 0.963 59.162 58.200 -0.001 0.000 0.965 79 S CB -0.511 62.685 63.200 -0.007 0.000 0.798 79 S HN 0.772 nan 8.310 nan 0.000 0.488 80 R N 1.581 122.106 120.500 0.041 0.000 2.189 80 R HA 0.175 4.515 4.340 0.000 0.000 0.218 80 R C 1.041 177.388 176.300 0.078 0.000 1.074 80 R CA 0.806 56.941 56.100 0.058 0.000 0.991 80 R CB -0.939 29.404 30.300 0.070 0.000 0.883 80 R HN 0.648 nan 8.270 nan 0.000 0.457 81 I N 0.000 120.631 120.570 0.102 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.377 61.300 0.128 0.000 0.000 81 I CB 0.000 38.147 38.000 0.244 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000