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 1i4k_1_X DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.292 177.300 -0.013 0.000 0.000 3 P CA 0.000 63.094 63.100 -0.009 0.000 0.000 3 P CB 0.000 31.693 31.700 -0.011 0.000 0.000 4 R N 0.597 121.088 120.500 -0.015 0.000 2.875 4 R HA 0.756 5.096 4.340 -0.001 0.000 0.251 4 R C -2.104 174.177 176.300 -0.032 0.000 1.123 4 R CA -1.648 54.441 56.100 -0.018 0.000 1.064 4 R CB -0.598 29.695 30.300 -0.011 0.000 1.205 4 R HN 0.020 nan 8.270 nan 0.000 0.503 5 P HA -0.249 nan 4.420 nan 0.000 0.216 5 P C 1.096 178.333 177.300 -0.105 0.000 1.167 5 P CA 1.307 64.374 63.100 -0.055 0.000 0.933 5 P CB -0.006 31.672 31.700 -0.037 0.000 0.793 6 L N -0.817 120.345 121.223 -0.101 0.000 2.261 6 L HA -0.171 4.168 4.340 -0.001 0.000 0.216 6 L C 1.829 178.594 176.870 -0.175 0.000 1.114 6 L CA 1.802 56.536 54.840 -0.177 0.000 0.777 6 L CB -1.357 40.695 42.059 -0.011 0.000 0.910 6 L HN 0.014 nan 8.230 nan 0.000 0.440 7 D N -1.003 119.351 120.400 -0.077 0.000 2.144 7 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 7 D C 2.312 178.571 176.300 -0.067 0.000 0.978 7 D CA 1.205 55.181 54.000 -0.039 0.000 0.833 7 D CB 0.048 40.838 40.800 -0.017 0.000 0.961 7 D HN 0.197 nan 8.370 nan 0.000 0.470 8 V N 1.394 121.253 119.914 -0.092 0.000 2.427 8 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 8 V C 2.685 178.701 176.094 -0.130 0.000 1.051 8 V CA 0.968 63.218 62.300 -0.084 0.000 1.048 8 V CB -0.458 31.323 31.823 -0.069 0.000 0.666 8 V HN 0.172 nan 8.190 nan 0.000 0.456 9 L N 0.475 121.539 121.223 -0.265 0.000 2.083 9 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 9 L C 2.588 179.300 176.870 -0.264 0.000 1.083 9 L CA 1.713 56.312 54.840 -0.401 0.000 0.752 9 L CB -0.699 40.802 42.059 -0.931 0.000 0.899 9 L HN 0.437 nan 8.230 nan 0.000 0.433 10 N N 1.041 119.634 118.700 -0.177 0.000 2.188 10 N HA -0.162 4.577 4.740 -0.001 0.000 0.184 10 N C 1.634 177.190 175.510 0.076 0.000 1.018 10 N CA 1.083 54.219 53.050 0.144 0.000 0.858 10 N CB 0.102 38.704 38.487 0.192 0.000 0.989 10 N HN 0.309 nan 8.380 nan 0.000 0.426 11 R N -0.213 120.296 120.500 0.016 0.000 2.328 11 R HA 0.153 4.493 4.340 -0.001 0.000 0.200 11 R C 0.863 177.172 176.300 0.014 0.000 0.983 11 R CA 0.124 56.234 56.100 0.016 0.000 1.062 11 R CB 0.216 30.517 30.300 0.001 0.000 0.956 11 R HN 0.085 nan 8.270 nan 0.000 0.479 12 S N 0.042 115.753 115.700 0.017 0.000 2.578 12 S HA 0.216 4.686 4.470 -0.001 0.000 0.228 12 S C 0.473 175.100 174.600 0.045 0.000 1.022 12 S CA -0.445 57.767 58.200 0.021 0.000 0.967 12 S CB 0.534 63.735 63.200 0.001 0.000 0.914 12 S HN 0.126 nan 8.310 nan 0.000 0.515 13 L N 2.410 123.678 121.223 0.073 0.000 2.529 13 L HA 0.058 4.397 4.340 -0.001 0.000 0.287 13 L C 0.884 177.785 176.870 0.052 0.000 1.241 13 L CA 0.158 55.048 54.840 0.084 0.000 0.857 13 L CB 0.163 42.283 42.059 0.102 0.000 1.113 13 L HN 0.151 nan 8.230 nan 0.000 0.504 14 K N -0.646 119.780 120.400 0.044 0.000 3.529 14 K HA -0.163 4.156 4.320 -0.001 0.000 0.313 14 K C -0.082 176.535 176.600 0.030 0.000 1.316 14 K CA 0.915 57.221 56.287 0.032 0.000 0.988 14 K CB -1.645 30.871 32.500 0.026 0.000 1.252 14 K HN 0.682 nan 8.250 nan 0.000 0.438 15 S N 0.524 116.243 115.700 0.033 0.000 2.648 15 S HA 0.602 5.071 4.470 -0.001 0.000 0.305 15 S C -2.473 172.146 174.600 0.033 0.000 1.094 15 S CA -1.138 57.080 58.200 0.030 0.000 0.983 15 S CB 2.704 65.919 63.200 0.027 0.000 1.101 15 S HN -0.028 nan 8.310 nan 0.000 0.514 16 P HA 0.452 nan 4.420 nan 0.000 0.277 16 P C -0.910 176.415 177.300 0.042 0.000 1.240 16 P CA -0.331 62.792 63.100 0.038 0.000 0.798 16 P CB 0.948 32.670 31.700 0.035 0.000 0.979 17 V N -0.666 119.279 119.914 0.051 0.000 3.203 17 V HA 0.631 4.751 4.120 -0.001 0.000 0.305 17 V C -1.058 175.081 176.094 0.074 0.000 1.361 17 V CA -1.097 61.238 62.300 0.059 0.000 1.066 17 V CB 1.934 33.789 31.823 0.052 0.000 1.085 17 V HN 0.322 nan 8.190 nan 0.000 0.456 18 I N 1.084 121.708 120.570 0.091 0.000 2.439 18 I HA 0.542 4.712 4.170 -0.001 0.000 0.285 18 I C -1.024 175.140 176.117 0.078 0.000 1.021 18 I CA -0.842 60.517 61.300 0.099 0.000 1.091 18 I CB 2.049 40.126 38.000 0.128 0.000 1.242 18 I HN 0.459 nan 8.210 nan 0.000 0.439 19 V N 6.789 126.726 119.914 0.038 0.000 2.347 19 V HA 0.385 4.505 4.120 -0.001 0.000 0.280 19 V C 0.218 176.212 176.094 -0.166 0.000 1.021 19 V CA -0.594 61.675 62.300 -0.052 0.000 0.847 19 V CB 1.493 33.324 31.823 0.013 0.000 0.990 19 V HN 0.653 nan 8.190 nan 0.000 0.444 20 R N 5.281 125.471 120.500 -0.517 0.000 2.254 20 R HA 0.645 4.984 4.340 -0.001 0.000 0.318 20 R C -1.005 175.085 176.300 -0.349 0.000 1.031 20 R CA -0.455 55.320 56.100 -0.541 0.000 0.905 20 R CB 0.717 30.370 30.300 -1.078 0.000 1.050 20 R HN 0.678 nan 8.270 nan 0.000 0.456 21 L N 3.417 124.547 121.223 -0.155 0.000 2.358 21 L HA 0.451 4.791 4.340 -0.001 0.000 0.268 21 L C 0.109 176.943 176.870 -0.060 0.000 1.032 21 L CA -1.117 53.679 54.840 -0.073 0.000 0.805 21 L CB 1.507 43.574 42.059 0.014 0.000 1.253 21 L HN 0.536 nan 8.230 nan 0.000 0.452 22 K N 0.822 121.203 120.400 -0.031 0.000 2.416 22 K HA 0.325 4.644 4.320 -0.001 0.000 0.283 22 K C 0.668 177.263 176.600 -0.008 0.000 1.037 22 K CA 0.747 57.025 56.287 -0.015 0.000 0.995 22 K CB 0.534 33.032 32.500 -0.003 0.000 0.938 22 K HN 0.907 nan 8.250 nan 0.000 0.475 23 G N 1.398 110.194 108.800 -0.007 0.000 2.255 23 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.196 23 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.196 23 G C 0.734 175.628 174.900 -0.011 0.000 0.998 23 G CA 0.031 45.128 45.100 -0.005 0.000 0.656 23 G HN 1.036 nan 8.290 nan 0.000 0.490 24 G N -0.388 108.401 108.800 -0.018 0.000 2.313 24 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 24 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 24 G C 0.535 175.410 174.900 -0.041 0.000 1.023 24 G CA 0.675 45.762 45.100 -0.023 0.000 0.626 24 G HN 0.859 nan 8.290 nan 0.000 0.503 25 R N 1.251 121.725 120.500 -0.043 0.000 2.758 25 R HA 0.448 4.787 4.340 -0.001 0.000 0.263 25 R C 0.043 176.298 176.300 -0.075 0.000 1.010 25 R CA 0.759 56.818 56.100 -0.068 0.000 1.114 25 R CB 0.421 30.693 30.300 -0.046 0.000 0.985 25 R HN 0.530 nan 8.270 nan 0.000 0.439 26 E N 1.067 121.191 120.200 -0.126 0.000 2.356 26 E HA 0.368 4.717 4.350 -0.001 0.000 0.275 26 E C -1.603 174.895 176.600 -0.169 0.000 0.904 26 E CA -0.571 55.773 56.400 -0.092 0.000 0.757 26 E CB 1.324 30.977 29.700 -0.079 0.000 1.232 26 E HN 0.263 nan 8.360 nan 0.000 0.442 27 F N 1.284 121.204 119.950 -0.050 0.000 2.561 27 F HA 0.605 5.131 4.527 -0.001 0.000 0.321 27 F C -0.229 175.560 175.800 -0.017 0.000 1.065 27 F CA -0.583 57.400 58.000 -0.028 0.000 0.934 27 F CB 2.087 41.070 39.000 -0.027 0.000 1.215 27 F HN 0.263 nan 8.300 nan 0.000 0.471 28 R N 1.322 121.949 120.500 0.213 0.000 2.522 28 R HA 0.725 5.064 4.340 -0.001 0.000 0.283 28 R C -0.790 175.592 176.300 0.136 0.000 1.074 28 R CA -0.982 55.195 56.100 0.128 0.000 0.925 28 R CB 2.048 32.386 30.300 0.064 0.000 1.205 28 R HN 0.889 nan 8.270 nan 0.000 0.436 29 G N 0.400 109.263 108.800 0.104 0.000 2.342 29 G HA2 0.170 4.130 3.960 -0.001 0.000 0.297 29 G HA3 0.170 4.130 3.960 -0.001 0.000 0.297 29 G C -1.311 173.624 174.900 0.058 0.000 1.313 29 G CA -0.697 44.453 45.100 0.083 0.000 0.830 29 G HN 0.283 nan 8.290 nan 0.000 0.506 30 T N 1.146 115.727 114.554 0.045 0.000 2.794 30 T HA 0.386 4.735 4.350 -0.001 0.000 0.296 30 T C 0.271 174.992 174.700 0.035 0.000 0.949 30 T CA -0.112 62.010 62.100 0.037 0.000 1.101 30 T CB 1.182 70.068 68.868 0.031 0.000 0.905 30 T HN 0.594 nan 8.240 nan 0.000 0.516 31 L N 3.660 124.908 121.223 0.041 0.000 2.500 31 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 31 L C 0.810 177.713 176.870 0.055 0.000 1.149 31 L CA 0.471 55.342 54.840 0.051 0.000 0.897 31 L CB 0.304 42.401 42.059 0.063 0.000 1.178 31 L HN 0.657 nan 8.230 nan 0.000 0.473 32 D N 2.461 122.887 120.400 0.043 0.000 2.423 32 D HA 0.314 4.953 4.640 -0.001 0.000 0.208 32 D C 0.365 176.679 176.300 0.025 0.000 1.068 32 D CA 0.761 54.778 54.000 0.029 0.000 0.860 32 D CB 0.628 41.433 40.800 0.008 0.000 0.992 32 D HN 0.651 nan 8.370 nan 0.000 0.504 33 G N -1.134 107.694 108.800 0.046 0.000 2.576 33 G HA2 0.499 4.458 3.960 -0.001 0.000 0.290 33 G HA3 0.499 4.458 3.960 -0.001 0.000 0.290 33 G C -1.926 173.034 174.900 0.099 0.000 1.442 33 G CA -0.503 44.598 45.100 0.001 0.000 0.792 33 G HN 0.170 nan 8.290 nan 0.000 0.491 34 Y N -0.996 119.298 120.300 -0.011 0.000 2.732 34 Y HA 0.702 5.252 4.550 -0.001 0.000 0.342 34 Y C -1.552 174.343 175.900 -0.008 0.000 1.203 34 Y CA -1.096 56.999 58.100 -0.008 0.000 1.092 34 Y CB 0.989 39.445 38.460 -0.007 0.000 1.345 34 Y HN 0.905 nan 8.280 nan 0.000 0.458 35 D N 1.119 121.591 120.400 0.119 0.000 2.732 35 D HA 0.322 4.961 4.640 -0.001 0.000 0.292 35 D C 0.709 177.089 176.300 0.133 0.000 1.135 35 D CA -0.461 53.549 54.000 0.017 0.000 1.071 35 D CB 0.793 41.591 40.800 -0.004 0.000 1.457 35 D HN 0.941 nan 8.370 nan 0.000 0.547 36 I N -2.399 118.146 120.570 -0.041 0.000 3.241 36 I HA -0.040 4.129 4.170 -0.001 0.000 0.280 36 I C 0.401 176.407 176.117 -0.184 0.000 1.320 36 I CA 0.789 62.024 61.300 -0.109 0.000 1.413 36 I CB -0.434 37.448 38.000 -0.196 0.000 1.060 36 I HN 0.242 nan 8.210 nan 0.000 0.500 37 H N 0.983 120.089 119.070 0.061 0.000 2.575 37 H HA 0.262 4.817 4.556 -0.001 0.000 0.267 37 H C 1.151 176.505 175.328 0.044 0.000 0.966 37 H CA 0.419 56.491 56.048 0.040 0.000 1.165 37 H CB 0.611 30.388 29.762 0.025 0.000 1.433 37 H HN 0.433 nan 8.280 nan 0.000 0.544 38 M N 0.811 120.501 119.600 0.151 0.000 2.936 38 M HA -0.195 4.285 4.480 -0.001 0.000 0.216 38 M C -1.221 175.143 176.300 0.108 0.000 0.544 38 M CA 0.040 55.410 55.300 0.116 0.000 0.774 38 M CB -0.811 31.832 32.600 0.071 0.000 2.799 38 M HN 0.073 nan 8.290 nan 0.000 0.474 39 N N 1.449 120.225 118.700 0.127 0.000 2.525 39 N HA 0.674 5.414 4.740 -0.001 0.000 0.271 39 N C -0.479 175.078 175.510 0.078 0.000 1.194 39 N CA 0.311 53.408 53.050 0.077 0.000 0.964 39 N CB 0.727 39.258 38.487 0.072 0.000 1.126 39 N HN 0.452 nan 8.380 nan 0.000 0.452 40 L N 0.076 121.316 121.223 0.029 0.000 2.327 40 L HA 0.673 5.012 4.340 -0.001 0.000 0.258 40 L C -0.615 176.243 176.870 -0.021 0.000 1.024 40 L CA -1.129 53.730 54.840 0.032 0.000 0.825 40 L CB 1.980 44.046 42.059 0.012 0.000 1.386 40 L HN 0.029 nan 8.230 nan 0.000 0.417 41 V N 2.464 122.372 119.914 -0.010 0.000 2.524 41 V HA 0.469 4.588 4.120 -0.001 0.000 0.297 41 V C -0.431 175.645 176.094 -0.031 0.000 1.035 41 V CA -0.304 61.973 62.300 -0.038 0.000 0.867 41 V CB 2.018 33.826 31.823 -0.024 0.000 1.004 41 V HN 0.460 nan 8.190 nan 0.000 0.426 42 L N 5.417 126.600 121.223 -0.067 0.000 2.334 42 L HA 0.677 5.016 4.340 -0.001 0.000 0.273 42 L C -0.768 176.090 176.870 -0.020 0.000 1.013 42 L CA -0.686 54.132 54.840 -0.037 0.000 0.816 42 L CB 2.170 44.195 42.059 -0.057 0.000 1.278 42 L HN 0.391 nan 8.230 nan 0.000 0.431 43 L N 1.239 122.467 121.223 0.008 0.000 2.346 43 L HA 0.371 4.711 4.340 -0.001 0.000 0.274 43 L C -0.610 176.280 176.870 0.032 0.000 1.007 43 L CA -0.614 54.235 54.840 0.015 0.000 0.818 43 L CB 1.727 43.794 42.059 0.014 0.000 1.284 43 L HN 0.638 nan 8.230 nan 0.000 0.424 44 D N 1.417 121.839 120.400 0.037 0.000 2.735 44 D HA -0.148 4.492 4.640 -0.001 0.000 0.235 44 D C -0.216 176.125 176.300 0.069 0.000 1.175 44 D CA 1.009 55.037 54.000 0.046 0.000 0.683 44 D CB -0.464 40.357 40.800 0.035 0.000 1.008 44 D HN 0.633 nan 8.370 nan 0.000 0.416 45 A N 0.760 123.642 122.820 0.103 0.000 2.281 45 A HA 0.729 5.049 4.320 -0.001 0.000 0.329 45 A C 0.199 177.892 177.584 0.182 0.000 1.122 45 A CA -0.546 51.598 52.037 0.178 0.000 0.850 45 A CB 1.272 20.432 19.000 0.268 0.000 1.207 45 A HN 0.188 nan 8.150 nan 0.000 0.495 46 E N 0.265 120.559 120.200 0.155 0.000 2.256 46 E HA 0.302 4.651 4.350 -0.001 0.000 0.268 46 E C -1.274 175.193 176.600 -0.221 0.000 0.877 46 E CA -0.501 55.905 56.400 0.009 0.000 0.757 46 E CB 2.331 32.022 29.700 -0.015 0.000 1.183 46 E HN 0.709 nan 8.360 nan 0.000 0.418 47 E N 3.345 123.287 120.200 -0.430 0.000 2.167 47 E HA 0.243 4.592 4.350 -0.001 0.000 0.284 47 E C -0.969 175.371 176.600 -0.432 0.000 1.016 47 E CA -0.576 55.287 56.400 -0.894 0.000 0.817 47 E CB 0.575 29.800 29.700 -0.792 0.000 1.080 47 E HN 0.281 nan 8.360 nan 0.000 0.397 48 I N 3.879 124.223 120.570 -0.376 0.000 2.412 48 I HA 0.192 4.362 4.170 -0.001 0.000 0.296 48 I C -0.471 175.546 176.117 -0.168 0.000 0.987 48 I CA -0.311 60.870 61.300 -0.199 0.000 1.180 48 I CB 1.744 39.666 38.000 -0.130 0.000 1.340 48 I HN 0.446 nan 8.210 nan 0.000 0.455 49 Q N 5.411 125.143 119.800 -0.113 0.000 2.483 49 Q HA 0.416 4.755 4.340 -0.001 0.000 0.245 49 Q C -0.891 175.076 176.000 -0.055 0.000 0.902 49 Q CA -0.385 55.367 55.803 -0.084 0.000 0.767 49 Q CB 0.506 29.195 28.738 -0.083 0.000 1.341 49 Q HN 0.617 nan 8.270 nan 0.000 0.453 50 N N 3.462 122.137 118.700 -0.042 0.000 2.756 50 N HA -0.246 4.493 4.740 -0.001 0.000 0.248 50 N C 0.394 175.889 175.510 -0.025 0.000 1.062 50 N CA 0.444 53.478 53.050 -0.027 0.000 0.696 50 N CB -1.042 37.431 38.487 -0.023 0.000 0.946 50 N HN 1.127 nan 8.380 nan 0.000 0.548 51 G N -0.765 108.018 108.800 -0.028 0.000 2.179 51 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 51 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 51 G C -0.205 174.677 174.900 -0.029 0.000 0.977 51 G CA 0.830 45.916 45.100 -0.023 0.000 0.641 51 G HN 0.583 nan 8.290 nan 0.000 0.533 52 E N -0.898 119.278 120.200 -0.040 0.000 2.277 52 E HA 0.557 4.906 4.350 -0.001 0.000 0.266 52 E C -0.516 176.047 176.600 -0.062 0.000 0.901 52 E CA -1.008 55.366 56.400 -0.042 0.000 0.782 52 E CB 2.661 32.339 29.700 -0.037 0.000 1.228 52 E HN 0.048 nan 8.360 nan 0.000 0.424 53 V N 3.323 123.203 119.914 -0.056 0.000 2.284 53 V HA -0.012 4.108 4.120 -0.001 0.000 0.260 53 V C 1.172 177.226 176.094 -0.067 0.000 1.084 53 V CA -0.086 62.171 62.300 -0.072 0.000 0.894 53 V CB 0.467 32.260 31.823 -0.050 0.000 1.119 53 V HN 0.663 nan 8.190 nan 0.000 0.484 54 V N 2.587 122.448 119.914 -0.088 0.000 3.241 54 V HA 0.208 4.328 4.120 -0.001 0.000 0.269 54 V C 0.756 176.817 176.094 -0.055 0.000 1.151 54 V CA 0.962 63.221 62.300 -0.068 0.000 1.158 54 V CB -0.838 30.938 31.823 -0.078 0.000 0.764 54 V HN 0.801 nan 8.190 nan 0.000 0.508 55 R N -0.433 120.029 120.500 -0.062 0.000 2.833 55 R HA 0.464 4.803 4.340 -0.001 0.000 0.259 55 R C -1.638 174.658 176.300 -0.007 0.000 1.047 55 R CA -0.558 55.528 56.100 -0.024 0.000 0.916 55 R CB 1.204 31.503 30.300 -0.003 0.000 1.259 55 R HN 0.297 nan 8.270 nan 0.000 0.482 56 K N 2.723 123.136 120.400 0.021 0.000 2.376 56 K HA 0.554 4.873 4.320 -0.001 0.000 0.257 56 K C -1.186 175.449 176.600 0.059 0.000 0.939 56 K CA -0.875 55.436 56.287 0.040 0.000 0.809 56 K CB 2.332 34.846 32.500 0.024 0.000 1.121 56 K HN 0.402 nan 8.250 nan 0.000 0.425 57 V N -1.077 118.889 119.914 0.086 0.000 2.925 57 V HA 0.550 4.669 4.120 -0.001 0.000 0.311 57 V C 0.726 176.856 176.094 0.060 0.000 1.104 57 V CA -0.712 61.633 62.300 0.075 0.000 0.954 57 V CB 1.627 33.511 31.823 0.101 0.000 1.022 57 V HN 0.815 nan 8.190 nan 0.000 0.427 58 G N 2.103 110.925 108.800 0.037 0.000 2.471 58 G HA2 0.321 4.281 3.960 -0.001 0.000 0.219 58 G HA3 0.321 4.281 3.960 -0.001 0.000 0.219 58 G C 0.530 175.441 174.900 0.019 0.000 1.125 58 G CA 0.954 46.070 45.100 0.026 0.000 0.775 58 G HN 1.691 nan 8.290 nan 0.000 0.548 59 S N -1.867 113.840 115.700 0.013 0.000 2.565 59 S HA 0.592 5.062 4.470 -0.001 0.000 0.274 59 S C -1.283 173.298 174.600 -0.032 0.000 1.144 59 S CA -0.299 57.895 58.200 -0.011 0.000 0.849 59 S CB 1.969 65.161 63.200 -0.014 0.000 1.103 59 S HN 1.051 nan 8.310 nan 0.000 0.455 60 V N -1.448 118.415 119.914 -0.084 0.000 2.969 60 V HA 0.834 4.953 4.120 -0.001 0.000 0.304 60 V C -1.068 174.927 176.094 -0.164 0.000 1.192 60 V CA -0.845 61.366 62.300 -0.149 0.000 0.962 60 V CB 1.295 32.928 31.823 -0.316 0.000 1.045 60 V HN 0.927 nan 8.190 nan 0.000 0.428 61 V N 4.807 124.639 119.914 -0.137 0.000 2.347 61 V HA 0.542 4.661 4.120 -0.001 0.000 0.280 61 V C -0.136 175.877 176.094 -0.135 0.000 1.021 61 V CA -0.233 62.001 62.300 -0.109 0.000 0.847 61 V CB 1.342 33.127 31.823 -0.064 0.000 0.990 61 V HN 0.765 nan 8.190 nan 0.000 0.444 62 I N 5.407 125.890 120.570 -0.145 0.000 2.377 62 I HA 0.480 4.650 4.170 -0.001 0.000 0.293 62 I C 0.526 176.606 176.117 -0.061 0.000 0.987 62 I CA -0.675 60.543 61.300 -0.136 0.000 1.185 62 I CB 1.192 39.077 38.000 -0.190 0.000 1.341 62 I HN 0.368 nan 8.210 nan 0.000 0.455 63 R N 4.023 124.497 120.500 -0.043 0.000 2.370 63 R HA 0.114 4.453 4.340 -0.001 0.000 0.309 63 R C 1.239 177.537 176.300 -0.004 0.000 1.059 63 R CA 0.104 56.192 56.100 -0.019 0.000 0.981 63 R CB 1.089 31.376 30.300 -0.021 0.000 0.972 63 R HN 0.970 nan 8.270 nan 0.000 0.437 64 G N 2.809 111.622 108.800 0.021 0.000 2.505 64 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.220 64 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.220 64 G C 1.122 176.036 174.900 0.024 0.000 1.145 64 G CA 1.172 46.295 45.100 0.038 0.000 0.761 64 G HN 0.676 nan 8.290 nan 0.000 0.571 65 D N 0.178 120.586 120.400 0.014 0.000 2.172 65 D HA -0.123 4.517 4.640 -0.001 0.000 0.196 65 D C 2.309 178.612 176.300 0.005 0.000 0.999 65 D CA 1.810 55.815 54.000 0.007 0.000 0.856 65 D CB -0.519 40.278 40.800 -0.006 0.000 0.934 65 D HN 0.293 nan 8.370 nan 0.000 0.453 66 T N -0.463 114.091 114.554 0.000 0.000 3.067 66 T HA 0.081 4.430 4.350 -0.001 0.000 0.261 66 T C 0.658 175.351 174.700 -0.011 0.000 1.110 66 T CA -0.018 62.080 62.100 -0.002 0.000 1.113 66 T CB 0.274 69.142 68.868 0.000 0.000 0.917 66 T HN -0.071 nan 8.240 nan 0.000 0.499 67 V N 2.566 122.473 119.914 -0.012 0.000 2.572 67 V HA 0.075 4.194 4.120 -0.001 0.000 0.291 67 V C 1.391 177.468 176.094 -0.028 0.000 1.039 67 V CA 0.071 62.353 62.300 -0.030 0.000 1.055 67 V CB 1.272 33.087 31.823 -0.014 0.000 0.969 67 V HN 0.126 nan 8.190 nan 0.000 0.482 68 V N 4.719 124.582 119.914 -0.086 0.000 2.436 68 V HA 0.254 4.373 4.120 -0.001 0.000 0.240 68 V C 0.243 176.382 176.094 0.075 0.000 1.040 68 V CA 1.110 63.385 62.300 -0.041 0.000 1.052 68 V CB -0.193 31.555 31.823 -0.125 0.000 0.707 68 V HN 0.868 nan 8.190 nan 0.000 0.469 69 F N -2.289 117.671 119.950 0.017 0.000 2.744 69 F HA 0.787 5.314 4.527 -0.001 0.000 0.311 69 F C -1.586 174.220 175.800 0.010 0.000 1.144 69 F CA -1.642 56.363 58.000 0.008 0.000 0.938 69 F CB 1.113 40.116 39.000 0.005 0.000 1.292 69 F HN -0.278 nan 8.300 nan 0.000 0.444 70 V N 1.962 122.084 119.914 0.346 0.000 2.638 70 V HA 0.788 4.908 4.120 -0.001 0.000 0.306 70 V C -0.838 175.397 176.094 0.236 0.000 1.052 70 V CA -0.353 62.080 62.300 0.221 0.000 0.885 70 V CB 1.647 33.516 31.823 0.078 0.000 0.999 70 V HN 1.127 nan 8.190 nan 0.000 0.424 71 S N 3.920 119.752 115.700 0.220 0.000 2.557 71 S HA 0.727 5.197 4.470 -0.001 0.000 0.291 71 S C -3.174 171.475 174.600 0.082 0.000 1.116 71 S CA -1.841 56.435 58.200 0.128 0.000 0.992 71 S CB 2.179 65.452 63.200 0.122 0.000 1.028 71 S HN 0.458 nan 8.310 nan 0.000 0.484 72 P HA 0.495 nan 4.420 nan 0.000 0.271 72 P C -0.603 176.718 177.300 0.035 0.000 1.233 72 P CA 0.196 63.316 63.100 0.033 0.000 0.764 72 P CB 0.749 32.459 31.700 0.016 0.000 0.825 73 A N 0.000 122.843 122.820 0.039 0.000 0.000 73 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 73 A CA 0.000 52.059 52.037 0.036 0.000 0.000 73 A CB 0.000 19.029 19.000 0.048 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000