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_A 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 0.000 174.854 174.900 -0.077 0.000 0.000 2 G CA 0.000 45.082 45.100 -0.031 0.000 0.000 3 G N -1.137 107.584 108.800 -0.133 0.000 2.642 3 G HA2 0.205 4.165 3.960 0.000 0.000 0.231 3 G HA3 0.205 4.165 3.960 0.000 0.000 0.231 3 G C -0.818 173.909 174.900 -0.288 0.000 1.338 3 G CA 0.186 45.213 45.100 -0.122 0.000 0.883 3 G HN 1.485 nan 8.290 nan 0.000 0.570 4 Y N -1.756 118.522 120.300 -0.036 0.000 2.536 4 Y HA 0.586 5.136 4.550 0.000 0.000 0.347 4 Y C 0.470 176.307 175.900 -0.105 0.000 1.000 4 Y CA -0.867 57.197 58.100 -0.060 0.000 1.051 4 Y CB 2.461 40.873 38.460 -0.080 0.000 1.259 4 Y HN 0.455 nan 8.280 nan 0.000 0.468 5 V N 3.271 123.174 119.914 -0.017 0.000 2.333 5 V HA 0.259 4.379 4.120 0.000 0.000 0.274 5 V C -0.622 175.335 176.094 -0.227 0.000 1.028 5 V CA -1.042 61.132 62.300 -0.210 0.000 0.851 5 V CB 0.604 32.115 31.823 -0.520 0.000 1.000 5 V HN 0.690 nan 8.190 nan 0.000 0.456 6 N N 6.219 124.760 118.700 -0.265 0.000 2.469 6 N HA 0.426 5.166 4.740 0.000 0.000 0.239 6 N C -0.603 174.682 175.510 -0.375 0.000 1.053 6 N CA -0.102 52.767 53.050 -0.302 0.000 0.937 6 N CB 1.718 39.926 38.487 -0.465 0.000 1.163 6 N HN 0.546 nan 8.380 nan 0.000 0.509 7 I N 1.415 121.925 120.570 -0.101 0.000 2.321 7 I HA 0.228 4.398 4.170 0.000 0.000 0.291 7 I C 0.494 176.594 176.117 -0.028 0.000 0.998 7 I CA -0.518 60.719 61.300 -0.105 0.000 1.227 7 I CB 1.177 39.138 38.000 -0.065 0.000 1.368 7 I HN 0.123 nan 8.210 nan 0.000 0.466 8 K N 5.719 126.086 120.400 -0.055 0.000 2.358 8 K HA 0.484 4.804 4.320 0.000 0.000 0.260 8 K C -0.425 176.065 176.600 -0.182 0.000 0.956 8 K CA -0.453 55.797 56.287 -0.060 0.000 0.834 8 K CB 1.346 33.922 32.500 0.127 0.000 1.102 8 K HN 0.751 nan 8.250 nan 0.000 0.431 9 T N 0.380 114.830 114.554 -0.173 0.000 2.929 9 T HA 0.560 4.910 4.350 0.000 0.000 0.284 9 T C -0.373 174.266 174.700 -0.103 0.000 1.014 9 T CA -0.703 61.228 62.100 -0.281 0.000 1.051 9 T CB 0.545 69.355 68.868 -0.097 0.000 1.028 9 T HN 0.207 nan 8.240 nan 0.000 0.485 10 F N 0.381 120.449 119.950 0.197 0.000 2.443 10 F HA 0.472 4.999 4.527 0.000 0.000 0.335 10 F C 1.037 176.927 175.800 0.150 0.000 1.104 10 F CA -1.331 56.766 58.000 0.161 0.000 1.013 10 F CB 0.918 40.036 39.000 0.197 0.000 1.136 10 F HN 0.554 nan 8.300 nan 0.000 0.470 11 T N 2.587 117.286 114.554 0.242 0.000 2.928 11 T HA 0.355 4.705 4.350 0.000 0.000 0.305 11 T C -0.571 174.181 174.700 0.087 0.000 1.035 11 T CA 0.358 62.499 62.100 0.069 0.000 1.145 11 T CB -0.368 68.518 68.868 0.030 0.000 0.963 11 T HN 0.794 nan 8.240 nan 0.000 0.545 12 H N 0.210 119.234 119.070 -0.076 0.000 3.064 12 H HA 0.555 5.111 4.556 0.000 0.000 0.352 12 H C -3.400 171.871 175.328 -0.096 0.000 1.260 12 H CA -2.385 53.578 56.048 -0.141 0.000 1.160 12 H CB 0.193 29.694 29.762 -0.436 0.000 1.879 12 H HN 0.263 nan 8.280 nan 0.000 0.544 13 P HA 0.338 nan 4.420 nan 0.000 0.269 13 P C -0.618 176.737 177.300 0.090 0.000 1.209 13 P CA -0.081 63.033 63.100 0.024 0.000 0.776 13 P CB 0.801 32.532 31.700 0.052 0.000 0.876 14 A N 2.134 124.975 122.820 0.035 0.000 3.409 14 A HA 0.633 4.953 4.320 0.000 0.000 0.282 14 A C 0.163 177.774 177.584 0.045 0.000 1.064 14 A CA 0.128 52.207 52.037 0.071 0.000 0.889 14 A CB -0.492 18.532 19.000 0.040 0.000 1.251 14 A HN 0.823 nan 8.150 nan 0.000 0.538 15 G N 0.005 108.833 108.800 0.047 0.000 2.675 15 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 15 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 15 G C -0.412 174.500 174.900 0.021 0.000 1.215 15 G CA -0.267 44.852 45.100 0.032 0.000 0.777 15 G HN 0.901 nan 8.290 nan 0.000 0.638 16 E N 0.243 120.454 120.200 0.018 0.000 2.414 16 E HA 0.400 4.750 4.350 0.000 0.000 0.263 16 E C 1.606 178.210 176.600 0.006 0.000 1.000 16 E CA 1.333 57.741 56.400 0.013 0.000 0.914 16 E CB -0.002 29.705 29.700 0.012 0.000 0.948 16 E HN 2.344 nan 8.360 nan 0.000 0.444 17 G N 3.633 112.435 108.800 0.003 0.000 2.189 17 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 17 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 17 G C -0.013 174.882 174.900 -0.008 0.000 0.975 17 G CA 0.880 45.978 45.100 -0.002 0.000 0.644 17 G HN 0.499 nan 8.290 nan 0.000 0.537 18 K N 0.146 120.541 120.400 -0.009 0.000 2.395 18 K HA 0.681 5.001 4.320 0.000 0.000 0.247 18 K C -0.022 176.556 176.600 -0.037 0.000 0.973 18 K CA -0.501 55.775 56.287 -0.019 0.000 0.828 18 K CB 1.846 34.340 32.500 -0.010 0.000 1.272 18 K HN 0.510 nan 8.250 nan 0.000 0.439 19 E N -0.641 119.517 120.200 -0.069 0.000 2.454 19 E HA 0.491 4.841 4.350 0.000 0.000 0.279 19 E C -1.489 174.993 176.600 -0.197 0.000 1.029 19 E CA -1.031 55.286 56.400 -0.138 0.000 0.831 19 E CB 1.622 31.251 29.700 -0.119 0.000 1.405 19 E HN 0.135 nan 8.360 nan 0.000 0.463 20 V N 1.421 121.107 119.914 -0.380 0.000 2.444 20 V HA 0.335 4.455 4.120 0.000 0.000 0.294 20 V C -0.479 175.442 176.094 -0.288 0.000 1.022 20 V CA -0.925 61.172 62.300 -0.339 0.000 0.850 20 V CB 1.457 33.028 31.823 -0.420 0.000 0.992 20 V HN 0.553 nan 8.190 nan 0.000 0.426 21 K N 2.862 123.168 120.400 -0.156 0.000 2.270 21 K HA 0.485 4.805 4.320 0.000 0.000 0.276 21 K C 0.748 177.307 176.600 -0.067 0.000 1.023 21 K CA -0.060 56.170 56.287 -0.095 0.000 0.955 21 K CB 0.932 33.393 32.500 -0.066 0.000 0.975 21 K HN 0.873 nan 8.250 nan 0.000 0.471 22 G N 2.152 110.944 108.800 -0.013 0.000 2.569 22 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 22 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 22 G C -0.209 174.680 174.900 -0.017 0.000 1.216 22 G CA -0.512 44.602 45.100 0.023 0.000 0.845 22 G HN 0.682 nan 8.290 nan 0.000 0.568 23 M N -0.769 118.809 119.600 -0.038 0.000 2.569 23 M HA 0.668 5.148 4.480 0.000 0.000 0.279 23 M C -1.585 174.635 176.300 -0.133 0.000 1.253 23 M CA -0.855 54.403 55.300 -0.070 0.000 0.867 23 M CB 2.572 35.139 32.600 -0.056 0.000 1.727 23 M HN 0.373 nan 8.290 nan 0.000 0.467 24 E N 1.438 121.503 120.200 -0.224 0.000 2.185 24 E HA 0.628 4.978 4.350 0.000 0.000 0.261 24 E C -1.634 174.817 176.600 -0.249 0.000 0.879 24 E CA -0.934 55.164 56.400 -0.503 0.000 0.756 24 E CB 3.131 32.214 29.700 -1.028 0.000 1.152 24 E HN 0.510 nan 8.360 nan 0.000 0.416 25 V N 2.210 122.106 119.914 -0.029 0.000 2.760 25 V HA 0.429 4.549 4.120 0.000 0.000 0.309 25 V C -1.165 175.052 176.094 0.205 0.000 1.077 25 V CA -0.423 61.952 62.300 0.125 0.000 0.910 25 V CB 2.264 34.167 31.823 0.135 0.000 1.008 25 V HN 0.639 nan 8.190 nan 0.000 0.424 26 S N 5.165 120.962 115.700 0.162 0.000 2.442 26 S HA 0.703 5.173 4.470 0.000 0.000 0.297 26 S C -0.614 174.044 174.600 0.097 0.000 1.131 26 S CA -0.477 57.765 58.200 0.069 0.000 1.092 26 S CB 1.393 64.539 63.200 -0.090 0.000 0.998 26 S HN 0.704 nan 8.310 nan 0.000 0.478 27 V N 5.412 125.341 119.914 0.025 0.000 2.444 27 V HA 0.371 4.492 4.120 0.000 0.000 0.294 27 V C -2.493 173.567 176.094 -0.058 0.000 1.022 27 V CA -2.497 59.740 62.300 -0.104 0.000 0.850 27 V CB 1.345 32.845 31.823 -0.538 0.000 0.992 27 V HN 0.574 nan 8.190 nan 0.000 0.426 28 P HA -0.035 nan 4.420 nan 0.000 0.261 28 P C 0.510 177.705 177.300 -0.175 0.000 1.173 28 P CA 0.261 63.165 63.100 -0.327 0.000 0.760 28 P CB 0.300 31.851 31.700 -0.249 0.000 0.783 29 F N 4.266 124.065 119.950 -0.252 0.000 2.171 29 F HA -0.184 4.343 4.527 0.000 0.000 0.300 29 F C 1.772 177.542 175.800 -0.050 0.000 1.090 29 F CA 1.709 59.630 58.000 -0.131 0.000 1.293 29 F CB -0.239 38.693 39.000 -0.113 0.000 1.013 29 F HN 0.364 nan 8.300 nan 0.000 0.486 30 E N 0.396 120.499 120.200 -0.163 0.000 2.110 30 E HA -0.200 4.150 4.350 0.000 0.000 0.193 30 E C 2.359 178.832 176.600 -0.212 0.000 0.988 30 E CA 1.648 57.924 56.400 -0.206 0.000 0.804 30 E CB -0.235 29.423 29.700 -0.069 0.000 0.745 30 E HN 0.482 nan 8.360 nan 0.000 0.458 31 I N 0.183 120.653 120.570 -0.166 0.000 2.226 31 I HA -0.287 3.883 4.170 0.000 0.000 0.245 31 I C 2.342 178.352 176.117 -0.178 0.000 1.100 31 I CA 1.110 62.338 61.300 -0.120 0.000 1.374 31 I CB -0.270 37.673 38.000 -0.095 0.000 1.057 31 I HN 0.160 nan 8.210 nan 0.000 0.413 32 Y N 1.977 121.991 120.300 -0.478 0.000 2.145 32 Y HA -0.324 4.226 4.550 0.000 0.000 0.286 32 Y C 2.929 178.684 175.900 -0.243 0.000 1.145 32 Y CA 1.973 59.770 58.100 -0.505 0.000 1.148 32 Y CB -0.339 37.781 38.460 -0.567 0.000 0.981 32 Y HN 0.242 nan 8.280 nan 0.000 0.507 33 S N -0.417 114.999 115.700 -0.473 0.000 2.428 33 S HA -0.140 4.330 4.470 0.000 0.000 0.230 33 S C 1.742 176.253 174.600 -0.148 0.000 1.014 33 S CA 1.071 59.031 58.200 -0.400 0.000 0.957 33 S CB -0.531 62.206 63.200 -0.771 0.000 0.784 33 S HN 0.462 nan 8.310 nan 0.000 0.499 34 N N 1.919 120.534 118.700 -0.142 0.000 2.166 34 N HA 0.024 4.764 4.740 0.000 0.000 0.186 34 N C 0.456 175.940 175.510 -0.044 0.000 1.019 34 N CA 1.148 54.157 53.050 -0.068 0.000 0.856 34 N CB -0.108 38.353 38.487 -0.043 0.000 0.993 34 N HN 0.795 nan 8.380 nan 0.000 0.426 35 E N 0.110 120.310 120.200 0.000 0.000 2.531 35 E HA 0.057 4.407 4.350 0.000 0.000 0.323 35 E C -1.597 175.073 176.600 0.116 0.000 0.908 35 E CA -0.452 55.935 56.400 -0.021 0.000 0.792 35 E CB 0.598 30.304 29.700 0.009 0.000 1.360 35 E HN 0.345 nan 8.360 nan 0.000 0.394 36 H N 2.543 121.575 119.070 -0.063 0.000 2.961 36 H HA 0.597 5.154 4.556 0.000 0.000 0.371 36 H C -1.273 174.028 175.328 -0.045 0.000 1.190 36 H CA -1.194 54.837 56.048 -0.028 0.000 1.138 36 H CB 1.714 31.230 29.762 -0.410 0.000 1.816 36 H HN 0.438 nan 8.280 nan 0.000 0.551 37 R N 2.313 122.879 120.500 0.111 0.000 2.451 37 R HA 0.488 4.828 4.340 0.000 0.000 0.307 37 R C -1.264 175.213 176.300 0.295 0.000 0.965 37 R CA -0.632 55.525 56.100 0.095 0.000 0.865 37 R CB 1.021 31.355 30.300 0.058 0.000 1.174 37 R HN 0.639 nan 8.270 nan 0.000 0.455 38 I N 4.467 125.141 120.570 0.173 0.000 2.359 38 I HA 0.328 4.498 4.170 0.000 0.000 0.284 38 I C 0.409 176.534 176.117 0.013 0.000 1.018 38 I CA -0.188 61.232 61.300 0.201 0.000 1.173 38 I CB 1.903 40.007 38.000 0.173 0.000 1.326 38 I HN 0.797 nan 8.210 nan 0.000 0.462 39 A N 3.840 126.579 122.820 -0.135 0.000 2.551 39 A HA 0.273 4.593 4.320 0.000 0.000 0.252 39 A C 0.008 177.609 177.584 0.028 0.000 1.199 39 A CA -0.008 51.823 52.037 -0.344 0.000 0.972 39 A CB 0.200 18.585 19.000 -1.025 0.000 1.153 39 A HN 0.602 nan 8.150 nan 0.000 0.559 40 D N -1.430 119.196 120.400 0.377 0.000 2.646 40 D HA 0.648 5.288 4.640 0.000 0.000 0.245 40 D C 0.662 177.187 176.300 0.376 0.000 1.099 40 D CA 0.280 54.523 54.000 0.405 0.000 0.849 40 D CB 1.955 43.101 40.800 0.576 0.000 1.448 40 D HN 0.006 nan 8.370 nan 0.000 0.489 41 A N 2.743 125.652 122.820 0.149 0.000 2.208 41 A HA -0.021 4.299 4.320 0.000 0.000 0.209 41 A C 0.546 178.069 177.584 -0.101 0.000 1.161 41 A CA 0.352 52.392 52.037 0.006 0.000 0.782 41 A CB -0.126 18.776 19.000 -0.162 0.000 0.816 41 A HN 0.624 nan 8.150 nan 0.000 0.477 42 H N 0.095 119.233 119.070 0.114 0.000 2.768 42 H HA 0.343 4.899 4.556 0.000 0.000 0.219 42 H C -0.887 174.280 175.328 -0.267 0.000 1.898 42 H CA 0.367 56.444 56.048 0.048 0.000 1.313 42 H CB -0.927 28.876 29.762 0.068 0.000 1.701 42 H HN 0.681 nan 8.280 nan 0.000 0.534 43 Y N -0.809 119.234 120.300 -0.428 0.000 2.689 43 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 43 Y C -1.532 174.179 175.900 -0.315 0.000 1.208 43 Y CA -1.384 56.344 58.100 -0.619 0.000 1.055 43 Y CB 1.295 39.612 38.460 -0.238 0.000 1.304 43 Y HN 0.186 nan 8.280 nan 0.000 0.455 44 Q N 0.653 120.352 119.800 -0.168 0.000 2.501 44 Q HA 0.753 5.093 4.340 0.000 0.000 0.288 44 Q C -1.740 174.286 176.000 0.044 0.000 1.051 44 Q CA -1.090 54.707 55.803 -0.011 0.000 0.788 44 Q CB 2.841 31.732 28.738 0.256 0.000 1.469 44 Q HN 0.868 nan 8.270 nan 0.000 0.416 45 T N 1.053 115.611 114.554 0.007 0.000 2.933 45 T HA 0.747 5.097 4.350 0.000 0.000 0.305 45 T C -1.905 172.707 174.700 -0.146 0.000 1.092 45 T CA -0.535 61.432 62.100 -0.221 0.000 1.008 45 T CB 0.827 69.642 68.868 -0.088 0.000 1.102 45 T HN 0.486 nan 8.240 nan 0.000 0.469 46 F N 3.569 123.526 119.950 0.012 0.000 2.578 46 F HA 0.801 5.328 4.527 0.000 0.000 0.311 46 F C -2.787 172.975 175.800 -0.063 0.000 1.094 46 F CA -2.686 55.299 58.000 -0.024 0.000 0.923 46 F CB 1.201 40.190 39.000 -0.019 0.000 1.230 46 F HN 0.236 nan 8.300 nan 0.000 0.450 47 P HA 0.558 nan 4.420 nan 0.000 0.285 47 P C -1.156 176.169 177.300 0.041 0.000 1.269 47 P CA -0.522 62.580 63.100 0.004 0.000 0.844 47 P CB 2.175 33.837 31.700 -0.064 0.000 1.094 48 S N -0.542 115.181 115.700 0.038 0.000 2.567 48 S HA 0.251 4.721 4.470 0.000 0.000 0.270 48 S C 0.680 175.334 174.600 0.091 0.000 1.152 48 S CA -0.737 57.489 58.200 0.043 0.000 0.835 48 S CB 1.093 64.307 63.200 0.024 0.000 1.115 48 S HN 0.394 nan 8.310 nan 0.000 0.459 49 E N 0.892 121.133 120.200 0.068 0.000 2.106 49 E HA 0.017 4.367 4.350 0.000 0.000 0.192 49 E C 0.101 176.826 176.600 0.207 0.000 0.984 49 E CA 0.733 57.192 56.400 0.099 0.000 0.806 49 E CB -0.071 29.656 29.700 0.046 0.000 0.750 49 E HN 0.510 nan 8.360 nan 0.000 0.458 50 K N 0.475 120.940 120.400 0.108 0.000 2.208 50 K HA 0.568 4.888 4.320 0.000 0.000 0.247 50 K C -0.815 175.613 176.600 -0.286 0.000 0.953 50 K CA -0.803 55.479 56.287 -0.007 0.000 0.837 50 K CB 1.923 34.396 32.500 -0.045 0.000 1.131 50 K HN -0.049 nan 8.250 nan 0.000 0.431 51 A N 1.107 123.468 122.820 -0.766 0.000 2.491 51 A HA 0.300 4.620 4.320 0.000 0.000 0.261 51 A C 0.883 178.231 177.584 -0.393 0.000 1.101 51 A CA 0.177 51.710 52.037 -0.840 0.000 0.772 51 A CB 0.076 18.505 19.000 -0.952 0.000 1.043 51 A HN 0.885 nan 8.150 nan 0.000 0.501 52 A N 2.982 125.578 122.820 -0.373 0.000 2.132 52 A HA 0.383 4.703 4.320 0.000 0.000 0.213 52 A C 0.292 177.703 177.584 -0.288 0.000 1.154 52 A CA 0.717 52.543 52.037 -0.352 0.000 0.753 52 A CB -0.040 18.694 19.000 -0.443 0.000 0.826 52 A HN 0.728 nan 8.150 nan 0.000 0.469 53 Y N -1.962 118.304 120.300 -0.056 0.000 2.567 53 Y HA 0.419 4.969 4.550 0.000 0.000 0.333 53 Y C 1.718 177.591 175.900 -0.046 0.000 1.106 53 Y CA -0.938 57.146 58.100 -0.027 0.000 1.157 53 Y CB 0.724 39.178 38.460 -0.011 0.000 1.277 53 Y HN -0.032 nan 8.280 nan 0.000 0.490 54 T N -0.332 114.323 114.554 0.168 0.000 2.857 54 T HA -0.045 4.305 4.350 0.000 0.000 0.266 54 T C 0.421 175.155 174.700 0.058 0.000 1.048 54 T CA 1.302 63.447 62.100 0.074 0.000 1.139 54 T CB -0.206 68.696 68.868 0.057 0.000 0.874 54 T HN 0.528 nan 8.240 nan 0.000 0.455 55 T N 3.305 117.904 114.554 0.074 0.000 2.723 55 T HA 0.437 4.787 4.350 0.000 0.000 0.297 55 T C -0.423 174.323 174.700 0.076 0.000 0.925 55 T CA -0.266 61.871 62.100 0.063 0.000 1.030 55 T CB 0.744 69.643 68.868 0.051 0.000 0.905 55 T HN -0.084 nan 8.240 nan 0.000 0.502 56 V N 4.852 124.803 119.914 0.061 0.000 2.409 56 V HA 0.297 4.417 4.120 0.000 0.000 0.291 56 V C 0.473 176.629 176.094 0.103 0.000 1.020 56 V CA -0.994 61.347 62.300 0.067 0.000 0.848 56 V CB 1.710 33.548 31.823 0.026 0.000 0.990 56 V HN 0.627 nan 8.190 nan 0.000 0.430 57 V N 4.975 124.966 119.914 0.128 0.000 2.673 57 V HA 0.081 4.201 4.120 0.000 0.000 0.303 57 V C 1.552 177.721 176.094 0.125 0.000 1.046 57 V CA 1.209 63.593 62.300 0.140 0.000 1.126 57 V CB 1.387 33.301 31.823 0.152 0.000 0.934 57 V HN 1.146 nan 8.190 nan 0.000 0.487 58 T N -0.056 114.564 114.554 0.110 0.000 3.042 58 T HA 0.183 4.533 4.350 0.000 0.000 0.245 58 T C 0.180 174.925 174.700 0.075 0.000 1.029 58 T CA 0.458 62.610 62.100 0.087 0.000 1.120 58 T CB 0.217 69.128 68.868 0.072 0.000 0.917 58 T HN 0.778 nan 8.240 nan 0.000 0.467 59 D N -0.409 120.045 120.400 0.089 0.000 2.664 59 D HA 0.646 5.286 4.640 0.000 0.000 0.292 59 D C 1.187 177.559 176.300 0.120 0.000 1.214 59 D CA -0.333 53.715 54.000 0.080 0.000 0.932 59 D CB 0.941 41.777 40.800 0.059 0.000 1.420 59 D HN 0.055 nan 8.370 nan 0.000 0.471 60 A N 0.023 122.906 122.820 0.104 0.000 1.933 60 A HA 0.133 4.453 4.320 0.000 0.000 0.218 60 A C 2.108 179.772 177.584 0.133 0.000 1.175 60 A CA 2.774 54.895 52.037 0.141 0.000 0.628 60 A CB -1.319 17.734 19.000 0.088 0.000 0.814 60 A HN 0.757 nan 8.150 nan 0.000 0.444 61 A N -0.208 122.661 122.820 0.082 0.000 1.898 61 A HA -0.178 4.142 4.320 0.000 0.000 0.216 61 A C 1.898 179.518 177.584 0.060 0.000 1.181 61 A CA 2.044 54.111 52.037 0.050 0.000 0.620 61 A CB -0.603 18.416 19.000 0.032 0.000 0.819 61 A HN 0.495 nan 8.150 nan 0.000 0.442 62 D N -1.246 119.212 120.400 0.098 0.000 2.117 62 D HA -0.196 4.444 4.640 0.000 0.000 0.197 62 D C 1.766 178.172 176.300 0.177 0.000 0.987 62 D CA 1.315 55.383 54.000 0.115 0.000 0.829 62 D CB -0.388 40.487 40.800 0.126 0.000 0.961 62 D HN 0.698 nan 8.370 nan 0.000 0.460 63 W N 1.292 122.603 121.300 0.019 0.000 2.381 63 W HA -0.114 4.546 4.660 0.000 0.000 0.301 63 W C 2.293 178.818 176.519 0.010 0.000 1.205 63 W CA 0.620 57.980 57.345 0.024 0.000 1.285 63 W CB -0.228 29.255 29.460 0.039 0.000 1.133 63 W HN -0.064 nan 8.180 nan 0.000 0.521 64 R N 0.050 120.430 120.500 -0.200 0.000 2.103 64 R HA -0.177 4.163 4.340 0.000 0.000 0.242 64 R C 2.257 178.383 176.300 -0.290 0.000 1.142 64 R CA 2.603 58.509 56.100 -0.323 0.000 0.960 64 R CB -0.657 29.562 30.300 -0.136 0.000 0.858 64 R HN 0.067 nan 8.270 nan 0.000 0.439 65 T N 0.687 115.147 114.554 -0.156 0.000 2.674 65 T HA -0.116 4.235 4.350 0.000 0.000 0.265 65 T C 1.647 176.252 174.700 -0.159 0.000 1.039 65 T CA 1.464 63.493 62.100 -0.119 0.000 1.150 65 T CB -0.040 68.799 68.868 -0.048 0.000 0.864 65 T HN 0.326 nan 8.240 nan 0.000 0.427 66 K N 0.973 121.289 120.400 -0.140 0.000 2.097 66 K HA -0.048 4.272 4.320 0.000 0.000 0.205 66 K C 2.319 178.719 176.600 -0.334 0.000 1.050 66 K CA 1.105 57.316 56.287 -0.127 0.000 0.938 66 K CB -0.257 32.293 32.500 0.084 0.000 0.718 66 K HN 0.383 nan 8.250 nan 0.000 0.442 67 N N 0.592 118.857 118.700 -0.725 0.000 2.120 67 N HA -0.168 4.572 4.740 0.000 0.000 0.188 67 N C 1.784 176.970 175.510 -0.541 0.000 1.024 67 N CA 0.878 53.380 53.050 -0.914 0.000 0.852 67 N CB 0.013 37.653 38.487 -1.412 0.000 1.003 67 N HN 0.160 nan 8.380 nan 0.000 0.424 68 A N 0.592 123.202 122.820 -0.349 0.000 1.969 68 A HA 0.083 4.403 4.320 0.000 0.000 0.218 68 A C 2.150 179.631 177.584 -0.171 0.000 1.169 68 A CA 1.352 53.294 52.037 -0.158 0.000 0.635 68 A CB -0.615 18.321 19.000 -0.106 0.000 0.810 68 A HN 0.452 nan 8.150 nan 0.000 0.445 69 A N -0.817 121.877 122.820 -0.210 0.000 2.209 69 A HA 0.096 4.416 4.320 0.000 0.000 0.212 69 A C 1.954 179.402 177.584 -0.227 0.000 1.158 69 A CA 1.203 53.140 52.037 -0.166 0.000 0.742 69 A CB -0.562 18.362 19.000 -0.127 0.000 0.790 69 A HN 0.546 nan 8.150 nan 0.000 0.472 70 M N -1.992 117.352 119.600 -0.426 0.000 2.506 70 M HA 0.151 4.631 4.480 0.000 0.000 0.260 70 M C 0.259 176.227 176.300 -0.553 0.000 1.104 70 M CA 0.849 55.802 55.300 -0.579 0.000 1.112 70 M CB 0.186 32.244 32.600 -0.904 0.000 1.401 70 M HN 0.426 nan 8.290 nan 0.000 0.473 71 F N -1.248 118.688 119.950 -0.024 0.000 2.746 71 F HA 0.230 4.757 4.527 0.000 0.000 0.320 71 F C 0.395 176.189 175.800 -0.011 0.000 1.097 71 F CA -0.396 57.603 58.000 -0.000 0.000 1.195 71 F CB -0.038 38.950 39.000 -0.020 0.000 1.056 71 F HN -0.262 nan 8.300 nan 0.000 0.562 72 T N 3.510 118.111 114.554 0.077 0.000 2.781 72 T HA 0.363 4.713 4.350 0.000 0.000 0.305 72 T C -2.508 172.194 174.700 0.003 0.000 1.001 72 T CA -1.491 60.632 62.100 0.038 0.000 0.950 72 T CB 1.134 70.003 68.868 0.002 0.000 0.955 72 T HN -0.257 nan 8.240 nan 0.000 0.471 73 P HA 0.255 nan 4.420 nan 0.000 0.268 73 P C -0.189 177.096 177.300 -0.025 0.000 1.205 73 P CA -0.248 62.843 63.100 -0.014 0.000 0.771 73 P CB 0.441 32.145 31.700 0.008 0.000 0.858 74 T N -0.056 114.473 114.554 -0.042 0.000 2.906 74 T HA 0.591 4.941 4.350 0.000 0.000 0.295 74 T C -2.985 171.695 174.700 -0.034 0.000 1.061 74 T CA -2.912 59.166 62.100 -0.036 0.000 1.000 74 T CB 1.356 70.197 68.868 -0.043 0.000 1.103 74 T HN -0.010 nan 8.240 nan 0.000 0.486 75 P HA 0.238 nan 4.420 nan 0.000 0.268 75 P C 0.168 177.453 177.300 -0.024 0.000 1.204 75 P CA -0.405 62.682 63.100 -0.020 0.000 0.768 75 P CB 0.376 32.067 31.700 -0.015 0.000 0.842 76 V N 0.000 119.901 119.914 -0.022 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.286 62.300 -0.022 0.000 1.235 76 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556