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 1hra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPRVYKPCFV CQDKSSGYHY GVSACEGCKG FFRRSIQKNM IYTCHRDKNC DATA SEQUENCE VINKVTRNRC QYCRLQKCFE VGMSKESVRN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 P HA 0.111 nan 4.420 nan 0.000 0.197 2 P C -0.657 176.606 177.300 -0.062 0.000 1.076 2 P CA 0.878 63.951 63.100 -0.044 0.000 0.876 2 P CB 0.345 32.026 31.700 -0.033 0.000 0.705 3 R N -1.834 118.629 120.500 -0.061 0.000 2.536 3 R HA 0.391 4.802 4.340 0.119 0.000 0.269 3 R C -0.555 175.713 176.300 -0.053 0.000 1.113 3 R CA -0.340 55.710 56.100 -0.083 0.000 0.948 3 R CB 2.324 32.564 30.300 -0.099 0.000 1.237 3 R HN -0.046 nan 8.270 nan 0.000 0.441 4 V N 3.237 123.123 119.914 -0.046 0.000 3.669 4 V HA 0.366 4.558 4.120 0.119 0.000 0.203 4 V C -1.142 175.006 176.094 0.091 0.000 1.149 4 V CA 0.452 62.780 62.300 0.046 0.000 1.346 4 V CB 0.612 32.509 31.823 0.123 0.000 1.510 4 V HN 0.655 nan 8.190 nan 0.000 0.506 5 Y N 0.356 120.591 120.300 -0.108 0.000 2.393 5 Y HA 0.666 5.292 4.550 0.127 0.000 0.341 5 Y C 0.869 176.666 175.900 -0.172 0.000 0.988 5 Y CA -1.867 56.154 58.100 -0.131 0.000 1.078 5 Y CB 0.874 39.281 38.460 -0.089 0.000 1.203 5 Y HN 0.102 nan 8.280 nan 0.000 0.453 6 K N 1.936 122.215 120.400 -0.201 0.000 1.973 6 K HA 0.007 4.399 4.320 0.119 0.000 0.212 6 K C -1.444 175.017 176.600 -0.232 0.000 1.047 6 K CA 0.983 57.057 56.287 -0.354 0.000 0.937 6 K CB -1.692 30.391 32.500 -0.694 0.000 0.721 6 K HN 0.498 nan 8.250 nan 0.000 0.440 7 P HA 0.144 nan 4.420 nan 0.000 0.249 7 P C 0.116 177.359 177.300 -0.095 0.000 1.686 7 P CA 0.132 63.225 63.100 -0.011 0.000 0.873 7 P CB -0.727 31.008 31.700 0.057 0.000 1.828 8 C N -1.734 117.510 119.300 -0.093 0.000 2.492 8 C HA 0.073 4.605 4.460 0.119 0.000 0.279 8 C C 1.905 176.828 174.990 -0.113 0.000 1.335 8 C CA 0.245 59.192 59.018 -0.118 0.000 1.734 8 C CB -1.459 26.203 27.740 -0.131 0.000 2.027 8 C HN 0.309 nan 8.230 nan 0.000 0.496 9 F N -0.055 119.736 119.950 -0.264 0.000 2.773 9 F HA 0.209 4.788 4.527 0.087 0.000 0.304 9 F C 1.422 177.134 175.800 -0.146 0.000 1.129 9 F CA 0.616 58.494 58.000 -0.204 0.000 1.378 9 F CB 0.259 39.149 39.000 -0.184 0.000 1.095 9 F HN -0.031 nan 8.300 nan 0.000 0.565 10 V N -0.966 118.949 119.914 0.001 0.000 3.473 10 V HA 0.012 4.203 4.120 0.119 0.000 0.253 10 V C 1.029 177.057 176.094 -0.110 0.000 1.340 10 V CA 0.822 63.093 62.300 -0.048 0.000 1.103 10 V CB 0.709 32.539 31.823 0.011 0.000 0.881 10 V HN 0.511 nan 8.190 nan 0.000 0.451 11 C N 0.745 119.966 119.300 -0.132 0.000 2.513 11 C HA 0.688 5.220 4.460 0.119 0.000 0.281 11 C C 0.260 175.156 174.990 -0.157 0.000 1.501 11 C CA -0.226 58.705 59.018 -0.145 0.000 1.749 11 C CB -0.599 27.039 27.740 -0.171 0.000 2.955 11 C HN 0.444 nan 8.230 nan 0.000 0.532 12 Q N 0.870 120.557 119.800 -0.188 0.000 2.925 12 Q HA 0.296 4.707 4.340 0.119 0.000 0.276 12 Q C -0.313 175.483 176.000 -0.340 0.000 0.711 12 Q CA 0.431 56.096 55.803 -0.230 0.000 1.021 12 Q CB -0.230 28.393 28.738 -0.192 0.000 1.494 12 Q HN 0.638 nan 8.270 nan 0.000 0.367 13 D N -0.974 119.200 120.400 -0.377 0.000 1.149 13 D HA -0.009 4.703 4.640 0.119 0.000 0.854 13 D C -0.638 175.437 176.300 -0.374 0.000 0.417 13 D CA 0.175 53.790 54.000 -0.642 0.000 1.373 13 D CB 0.233 40.628 40.800 -0.675 0.000 1.015 13 D HN 0.124 nan 8.370 nan 0.000 0.406 14 K N 1.919 122.201 120.400 -0.197 0.000 2.368 14 K HA 0.516 4.908 4.320 0.119 0.000 0.282 14 K C 0.282 176.856 176.600 -0.043 0.000 1.035 14 K CA 0.011 56.254 56.287 -0.074 0.000 0.973 14 K CB 1.196 33.659 32.500 -0.061 0.000 0.957 14 K HN 0.088 nan 8.250 nan 0.000 0.474 15 S N 0.314 116.025 115.700 0.018 0.000 2.667 15 S HA 0.878 5.420 4.470 0.119 0.000 0.292 15 S C -0.885 173.754 174.600 0.066 0.000 1.126 15 S CA -0.862 57.355 58.200 0.029 0.000 0.881 15 S CB 1.741 64.986 63.200 0.075 0.000 1.132 15 S HN 0.383 nan 8.310 nan 0.000 0.492 16 S N -0.787 114.980 115.700 0.111 0.000 2.804 16 S HA 0.548 5.089 4.470 0.119 0.000 0.296 16 S C -0.299 174.392 174.600 0.151 0.000 0.865 16 S CA -0.324 57.952 58.200 0.127 0.000 0.809 16 S CB 0.196 63.436 63.200 0.066 0.000 1.011 16 S HN 2.466 nan 8.310 nan 0.000 0.495 17 G N 1.733 110.566 108.800 0.054 0.000 2.675 17 G HA2 -0.214 3.817 3.960 0.119 0.000 0.196 17 G HA3 -0.214 3.817 3.960 0.119 0.000 0.196 17 G C -0.789 173.719 174.900 -0.653 0.000 0.679 17 G CA -0.503 44.479 45.100 -0.197 0.000 0.886 17 G HN 0.731 nan 8.290 nan 0.000 0.320 18 Y N 4.060 124.189 120.300 -0.285 0.000 2.620 18 Y HA 0.171 4.801 4.550 0.133 0.000 0.352 18 Y C 2.058 177.797 175.900 -0.268 0.000 1.140 18 Y CA -0.472 57.467 58.100 -0.268 0.000 1.529 18 Y CB 0.020 38.381 38.460 -0.165 0.000 1.321 18 Y HN 0.643 nan 8.280 nan 0.000 0.501 19 H N 2.592 120.644 119.070 -1.695 0.000 3.135 19 H HA -0.192 4.431 4.556 0.112 0.000 0.302 19 H C -0.201 174.750 175.328 -0.628 0.000 1.003 19 H CA 1.830 57.223 56.048 -1.091 0.000 1.032 19 H CB -0.468 28.459 29.762 -1.392 0.000 1.595 19 H HN 0.473 nan 8.280 nan 0.000 0.878 20 Y N -1.780 118.548 120.300 0.047 0.000 2.447 20 Y HA 0.534 5.141 4.550 0.095 0.000 0.325 20 Y C 1.216 177.192 175.900 0.128 0.000 0.976 20 Y CA -1.050 57.108 58.100 0.097 0.000 1.280 20 Y CB 1.045 39.560 38.460 0.092 0.000 1.104 20 Y HN 0.656 nan 8.280 nan 0.000 0.486 21 G N 0.552 109.481 108.800 0.216 0.000 2.377 21 G HA2 -0.307 3.724 3.960 0.119 0.000 0.250 21 G HA3 -0.307 3.724 3.960 0.119 0.000 0.250 21 G C -0.030 174.879 174.900 0.014 0.000 1.039 21 G CA 0.458 45.628 45.100 0.117 0.000 0.625 21 G HN 0.939 nan 8.290 nan 0.000 0.526 22 V N -0.370 119.561 119.914 0.029 0.000 3.417 22 V HA 0.881 5.073 4.120 0.119 0.000 0.297 22 V C 0.127 176.081 176.094 -0.234 0.000 1.271 22 V CA 0.502 62.654 62.300 -0.247 0.000 1.012 22 V CB 1.947 33.586 31.823 -0.306 0.000 1.241 22 V HN 0.788 nan 8.190 nan 0.000 0.477 23 S N 0.591 116.000 115.700 -0.485 0.000 2.530 23 S HA 0.826 5.367 4.470 0.119 0.000 0.322 23 S C -0.503 173.561 174.600 -0.893 0.000 1.085 23 S CA 0.072 57.892 58.200 -0.633 0.000 1.096 23 S CB 0.553 63.738 63.200 -0.025 0.000 0.988 23 S HN 1.262 nan 8.310 nan 0.000 0.466 24 A N 2.482 124.173 122.820 -1.882 0.000 2.354 24 A HA 0.506 4.897 4.320 0.119 0.000 0.321 24 A C 1.075 178.456 177.584 -0.339 0.000 1.125 24 A CA -0.662 50.864 52.037 -0.853 0.000 0.799 24 A CB 0.688 19.389 19.000 -0.498 0.000 1.293 24 A HN 1.000 nan 8.150 nan 0.000 0.452 25 C N 0.439 119.651 119.300 -0.146 0.000 2.491 25 C HA 0.080 4.612 4.460 0.119 0.000 0.277 25 C C 1.463 176.479 174.990 0.044 0.000 1.455 25 C CA 1.249 60.240 59.018 -0.045 0.000 1.758 25 C CB -1.736 25.970 27.740 -0.057 0.000 1.745 25 C HN 0.884 nan 8.230 nan 0.000 0.558 26 E N -0.861 119.410 120.200 0.118 0.000 5.150 26 E HA -0.260 4.162 4.350 0.119 0.000 0.167 26 E C 1.564 178.260 176.600 0.159 0.000 1.196 26 E CA 2.083 58.593 56.400 0.184 0.000 2.189 26 E CB -2.209 27.589 29.700 0.163 0.000 1.820 26 E HN 0.655 nan 8.360 nan 0.000 0.420 27 G N 0.588 109.457 108.800 0.114 0.000 2.476 27 G HA2 -0.324 3.707 3.960 0.119 0.000 0.218 27 G HA3 -0.324 3.707 3.960 0.119 0.000 0.218 27 G C 1.806 176.816 174.900 0.184 0.000 1.164 27 G CA 1.718 46.891 45.100 0.121 0.000 0.768 27 G HN 0.449 nan 8.290 nan 0.000 0.560 28 C N 1.138 120.517 119.300 0.132 0.000 2.436 28 C HA -0.003 4.529 4.460 0.119 0.000 0.277 28 C C 2.933 178.152 174.990 0.381 0.000 1.241 28 C CA 1.433 60.571 59.018 0.201 0.000 1.721 28 C CB -0.634 27.106 27.740 0.001 0.000 2.043 28 C HN 0.732 nan 8.230 nan 0.000 0.472 29 K N 2.062 122.639 120.400 0.295 0.000 2.103 29 K HA -0.025 4.367 4.320 0.119 0.000 0.207 29 K C 1.934 178.762 176.600 0.380 0.000 1.048 29 K CA 2.206 58.738 56.287 0.409 0.000 0.930 29 K CB -1.016 31.697 32.500 0.355 0.000 0.716 29 K HN 0.365 nan 8.250 nan 0.000 0.444 30 G N 0.734 109.704 108.800 0.284 0.000 2.480 30 G HA2 -0.303 3.729 3.960 0.119 0.000 0.216 30 G HA3 -0.303 3.729 3.960 0.119 0.000 0.216 30 G C 1.420 176.458 174.900 0.231 0.000 1.200 30 G CA 0.856 46.086 45.100 0.216 0.000 0.782 30 G HN 0.434 nan 8.290 nan 0.000 0.554 31 F N 0.364 120.410 119.950 0.161 0.000 2.192 31 F HA -0.058 4.567 4.527 0.165 0.000 0.301 31 F C 2.090 177.994 175.800 0.173 0.000 1.079 31 F CA 1.399 59.496 58.000 0.162 0.000 1.303 31 F CB -0.209 38.895 39.000 0.173 0.000 1.024 31 F HN 0.104 nan 8.300 nan 0.000 0.494 32 F N 1.996 121.917 119.950 -0.048 0.000 2.074 32 F HA -0.043 4.444 4.527 -0.066 0.000 0.293 32 F C 2.763 178.460 175.800 -0.172 0.000 1.116 32 F CA 2.053 59.969 58.000 -0.141 0.000 1.212 32 F CB -0.802 38.232 39.000 0.056 0.000 0.998 32 F HN -0.039 nan 8.300 nan 0.000 0.471 33 R N 0.052 120.543 120.500 -0.014 0.000 2.096 33 R HA -0.143 4.269 4.340 0.119 0.000 0.235 33 R C 2.325 178.551 176.300 -0.124 0.000 1.127 33 R CA 1.357 57.411 56.100 -0.077 0.000 0.968 33 R CB -0.909 29.398 30.300 0.011 0.000 0.861 33 R HN 0.208 nan 8.270 nan 0.000 0.440 34 R N 1.200 121.633 120.500 -0.112 0.000 2.080 34 R HA -0.109 4.302 4.340 0.119 0.000 0.236 34 R C 1.955 178.137 176.300 -0.196 0.000 1.137 34 R CA 2.321 58.349 56.100 -0.119 0.000 0.943 34 R CB -0.201 30.059 30.300 -0.066 0.000 0.846 34 R HN 0.320 nan 8.270 nan 0.000 0.431 35 S N 0.789 116.292 115.700 -0.330 0.000 2.336 35 S HA -0.097 4.445 4.470 0.119 0.000 0.214 35 S C 2.089 176.481 174.600 -0.347 0.000 1.032 35 S CA 1.420 59.408 58.200 -0.353 0.000 1.001 35 S CB -0.331 62.626 63.200 -0.406 0.000 0.953 35 S HN 0.269 nan 8.310 nan 0.000 0.430 36 I N 1.588 121.944 120.570 -0.358 0.000 2.142 36 I HA -0.234 4.007 4.170 0.119 0.000 0.240 36 I C 2.885 178.873 176.117 -0.214 0.000 1.078 36 I CA 1.441 62.565 61.300 -0.293 0.000 1.343 36 I CB -0.414 37.416 38.000 -0.284 0.000 1.046 36 I HN 0.339 nan 8.210 nan 0.000 0.405 37 Q N 1.288 120.979 119.800 -0.181 0.000 2.079 37 Q HA -0.234 4.177 4.340 0.119 0.000 0.200 37 Q C 2.019 177.953 176.000 -0.111 0.000 0.974 37 Q CA 2.054 57.783 55.803 -0.124 0.000 0.840 37 Q CB 0.188 28.868 28.738 -0.095 0.000 0.898 37 Q HN 0.630 nan 8.270 nan 0.000 0.430 38 K N -1.670 118.657 120.400 -0.121 0.000 2.424 38 K HA 0.081 4.473 4.320 0.119 0.000 0.200 38 K C 0.574 177.104 176.600 -0.117 0.000 1.279 38 K CA 0.653 56.879 56.287 -0.101 0.000 0.918 38 K CB 0.150 32.605 32.500 -0.074 0.000 1.287 38 K HN 0.076 nan 8.250 nan 0.000 0.502 39 N N 1.291 119.902 118.700 -0.149 0.000 2.497 39 N HA 0.180 4.992 4.740 0.119 0.000 0.284 39 N C -0.732 174.649 175.510 -0.215 0.000 1.459 39 N CA -0.760 52.201 53.050 -0.148 0.000 0.899 39 N CB 0.542 38.970 38.487 -0.099 0.000 1.316 39 N HN 0.237 nan 8.380 nan 0.000 0.500 40 M N -0.809 118.596 119.600 -0.325 0.000 2.167 40 M HA 0.565 5.116 4.480 0.119 0.000 0.333 40 M C -1.227 174.822 176.300 -0.419 0.000 1.030 40 M CA -0.775 54.194 55.300 -0.551 0.000 0.963 40 M CB 1.555 33.483 32.600 -1.120 0.000 1.589 40 M HN 0.093 nan 8.290 nan 0.000 0.431 41 I N 5.838 126.239 120.570 -0.282 0.000 2.499 41 I HA 0.716 4.957 4.170 0.119 0.000 0.288 41 I C -1.794 174.369 176.117 0.077 0.000 1.048 41 I CA -0.497 60.727 61.300 -0.127 0.000 1.062 41 I CB 1.518 39.487 38.000 -0.052 0.000 1.238 41 I HN 0.851 nan 8.210 nan 0.000 0.426 42 Y N 2.901 123.234 120.300 0.056 0.000 2.521 42 Y HA 0.375 4.987 4.550 0.103 0.000 0.332 42 Y C -0.326 175.528 175.900 -0.077 0.000 1.121 42 Y CA -1.885 56.247 58.100 0.052 0.000 1.037 42 Y CB 0.931 39.485 38.460 0.156 0.000 1.330 42 Y HN 0.345 nan 8.280 nan 0.000 0.452 43 T N 0.352 114.802 114.554 -0.174 0.000 2.990 43 T HA 0.303 4.725 4.350 0.119 0.000 0.250 43 T C -0.494 173.605 174.700 -1.002 0.000 1.041 43 T CA 1.088 62.745 62.100 -0.740 0.000 1.010 43 T CB -0.368 68.282 68.868 -0.364 0.000 1.003 43 T HN 1.237 nan 8.240 nan 0.000 0.499 44 C N 2.163 121.241 119.300 -0.370 0.000 0.971 44 C HA 0.028 4.559 4.460 0.119 0.000 0.119 44 C C -1.031 173.974 174.990 0.024 0.000 0.257 44 C CA -0.963 58.006 59.018 -0.083 0.000 0.711 44 C CB -1.380 26.309 27.740 -0.084 0.000 3.108 44 C HN 0.606 nan 8.230 nan 0.000 1.059 45 H N 6.278 125.376 119.070 0.046 0.000 2.348 45 H HA 0.422 5.048 4.556 0.116 0.000 0.232 45 H C 0.935 176.302 175.328 0.064 0.000 1.419 45 H CA -0.089 55.985 56.048 0.044 0.000 1.416 45 H CB 0.441 30.232 29.762 0.048 0.000 1.510 45 H HN 0.804 nan 8.280 nan 0.000 0.507 46 R N 0.677 121.115 120.500 -0.103 0.000 1.835 46 R HA 0.151 4.563 4.340 0.119 0.000 0.162 46 R C -0.379 175.765 176.300 -0.259 0.000 1.911 46 R CA 0.120 56.057 56.100 -0.272 0.000 1.491 46 R CB 0.112 30.347 30.300 -0.108 0.000 1.166 46 R HN 0.387 nan 8.270 nan 0.000 0.478 47 D N -0.251 120.076 120.400 -0.122 0.000 2.559 47 D HA 0.101 4.813 4.640 0.119 0.000 0.250 47 D C -0.673 175.607 176.300 -0.033 0.000 1.135 47 D CA -0.927 53.024 54.000 -0.082 0.000 0.955 47 D CB 0.894 41.653 40.800 -0.067 0.000 1.442 47 D HN 0.121 nan 8.370 nan 0.000 0.471 48 K N -0.481 119.906 120.400 -0.021 0.000 2.520 48 K HA 0.129 4.520 4.320 0.119 0.000 0.205 48 K C 0.167 176.787 176.600 0.032 0.000 1.035 48 K CA -0.360 55.943 56.287 0.027 0.000 1.188 48 K CB -0.503 32.020 32.500 0.038 0.000 0.894 48 K HN 0.436 nan 8.250 nan 0.000 0.497 49 N N 0.226 118.933 118.700 0.012 0.000 2.200 49 N HA -0.017 4.794 4.740 0.119 0.000 0.224 49 N C -0.294 175.220 175.510 0.006 0.000 1.179 49 N CA -0.508 52.548 53.050 0.010 0.000 0.877 49 N CB -0.039 38.448 38.487 0.001 0.000 1.072 49 N HN 0.088 nan 8.380 nan 0.000 0.519 50 C N 2.327 121.632 119.300 0.009 0.000 2.531 50 C HA 0.123 4.654 4.460 0.119 0.000 0.401 50 C C 0.472 175.466 174.990 0.007 0.000 1.473 50 C CA -0.141 58.882 59.018 0.008 0.000 1.472 50 C CB -1.551 26.203 27.740 0.024 0.000 2.429 50 C HN 0.203 nan 8.230 nan 0.000 0.620 51 V N 8.927 128.838 119.914 -0.006 0.000 2.394 51 V HA 0.532 4.723 4.120 0.119 0.000 0.282 51 V C 0.105 176.183 176.094 -0.027 0.000 1.031 51 V CA -0.350 61.942 62.300 -0.013 0.000 0.881 51 V CB 1.230 33.043 31.823 -0.017 0.000 0.982 51 V HN 0.660 nan 8.190 nan 0.000 0.451 52 I N 4.163 124.714 120.570 -0.032 0.000 2.517 52 I HA 0.503 4.744 4.170 0.119 0.000 0.280 52 I C -0.221 175.861 176.117 -0.058 0.000 1.061 52 I CA -0.501 60.767 61.300 -0.054 0.000 1.091 52 I CB 0.863 38.816 38.000 -0.078 0.000 1.205 52 I HN 0.714 nan 8.210 nan 0.000 0.459 53 N N 6.453 125.116 118.700 -0.063 0.000 2.677 53 N HA 0.352 5.164 4.740 0.119 0.000 0.256 53 N C -0.006 175.448 175.510 -0.093 0.000 1.441 53 N CA -0.336 52.664 53.050 -0.082 0.000 0.902 53 N CB 0.680 39.126 38.487 -0.069 0.000 1.540 53 N HN 0.535 nan 8.380 nan 0.000 0.382 54 K N 0.194 120.542 120.400 -0.088 0.000 3.271 54 K HA 0.475 4.866 4.320 0.119 0.000 0.192 54 K C -0.620 175.943 176.600 -0.062 0.000 1.108 54 K CA -0.385 55.851 56.287 -0.085 0.000 0.902 54 K CB 0.574 33.006 32.500 -0.114 0.000 0.889 54 K HN 0.133 nan 8.250 nan 0.000 0.520 55 V N 0.483 120.367 119.914 -0.051 0.000 3.528 55 V HA -0.010 4.181 4.120 0.119 0.000 0.294 55 V C 0.896 176.970 176.094 -0.033 0.000 1.404 55 V CA 0.971 63.249 62.300 -0.038 0.000 1.065 55 V CB 0.437 32.241 31.823 -0.032 0.000 0.904 55 V HN 0.742 nan 8.190 nan 0.000 0.435 56 T N -2.088 112.442 114.554 -0.039 0.000 2.602 56 T HA 0.454 4.875 4.350 0.119 0.000 0.235 56 T C 0.070 174.751 174.700 -0.032 0.000 0.882 56 T CA -0.343 61.736 62.100 -0.035 0.000 1.123 56 T CB 0.929 69.771 68.868 -0.043 0.000 1.662 56 T HN 0.274 nan 8.240 nan 0.000 0.536 57 R N 1.498 121.978 120.500 -0.033 0.000 2.331 57 R HA -0.216 4.196 4.340 0.119 0.000 0.335 57 R C -0.845 175.444 176.300 -0.017 0.000 1.089 57 R CA 1.057 57.138 56.100 -0.031 0.000 0.921 57 R CB -3.272 26.998 30.300 -0.049 0.000 2.657 57 R HN 1.095 nan 8.270 nan 0.000 0.496 58 N N -0.715 117.980 118.700 -0.009 0.000 2.740 58 N HA -0.281 4.530 4.740 0.119 0.000 0.248 58 N C -0.315 175.193 175.510 -0.004 0.000 1.062 58 N CA 1.564 54.609 53.050 -0.007 0.000 0.704 58 N CB -0.377 38.102 38.487 -0.012 0.000 0.968 58 N HN 0.861 nan 8.380 nan 0.000 0.547 59 R N 0.554 121.056 120.500 0.004 0.000 2.637 59 R HA 0.869 5.280 4.340 0.119 0.000 0.291 59 R C -0.870 175.471 176.300 0.068 0.000 0.963 59 R CA -0.554 55.550 56.100 0.006 0.000 0.901 59 R CB 1.469 31.745 30.300 -0.039 0.000 1.160 59 R HN 0.304 nan 8.270 nan 0.000 0.457 60 C N 3.209 122.582 119.300 0.121 0.000 3.314 60 C HA 0.406 4.937 4.460 0.119 0.000 0.344 60 C C 0.328 175.575 174.990 0.428 0.000 1.461 60 C CA -0.359 58.799 59.018 0.233 0.000 1.249 60 C CB 1.057 28.901 27.740 0.173 0.000 1.632 60 C HN 1.025 nan 8.230 nan 0.000 0.452 61 Q N 1.433 121.518 119.800 0.474 0.000 1.579 61 Q HA -0.114 4.298 4.340 0.119 0.000 0.490 61 Q C 1.663 177.936 176.000 0.455 0.000 0.970 61 Q CA 2.370 58.499 55.803 0.543 0.000 0.898 61 Q CB -1.049 27.975 28.738 0.478 0.000 0.936 61 Q HN 0.855 nan 8.270 nan 0.000 0.385 62 Y N 1.790 122.089 120.300 -0.002 0.000 2.114 62 Y HA -0.330 4.298 4.550 0.131 0.000 0.282 62 Y C 2.527 178.357 175.900 -0.115 0.000 1.165 62 Y CA 1.526 59.339 58.100 -0.479 0.000 1.148 62 Y CB -0.812 37.171 38.460 -0.795 0.000 0.972 62 Y HN 0.623 nan 8.280 nan 0.000 0.504 63 C N 0.951 120.434 119.300 0.305 0.000 2.349 63 C HA -0.221 4.311 4.460 0.119 0.000 0.274 63 C C 2.145 177.231 174.990 0.160 0.000 1.178 63 C CA 1.740 60.891 59.018 0.221 0.000 1.769 63 C CB -1.374 26.459 27.740 0.156 0.000 2.047 63 C HN 0.552 nan 8.230 nan 0.000 0.448 64 R N 0.348 120.966 120.500 0.196 0.000 2.508 64 R HA 0.339 4.750 4.340 0.119 0.000 0.300 64 R C 1.669 178.177 176.300 0.346 0.000 0.970 64 R CA -0.361 55.839 56.100 0.167 0.000 1.102 64 R CB -0.365 29.946 30.300 0.019 0.000 1.246 64 R HN 0.417 nan 8.270 nan 0.000 0.539 65 L N 1.049 122.620 121.223 0.580 0.000 2.017 65 L HA -0.145 4.267 4.340 0.119 0.000 0.208 65 L C 1.754 179.010 176.870 0.644 0.000 1.073 65 L CA 2.072 57.306 54.840 0.658 0.000 0.745 65 L CB -0.627 41.668 42.059 0.394 0.000 0.894 65 L HN 0.121 nan 8.230 nan 0.000 0.432 66 Q N -1.082 118.928 119.800 0.349 0.000 2.187 66 Q HA -0.123 4.288 4.340 0.119 0.000 0.199 66 Q C 2.217 178.352 176.000 0.224 0.000 0.957 66 Q CA 1.010 56.947 55.803 0.223 0.000 0.857 66 Q CB 0.011 28.615 28.738 -0.224 0.000 0.929 66 Q HN 0.313 nan 8.270 nan 0.000 0.453 67 K N -0.561 119.949 120.400 0.183 0.000 2.062 67 K HA -0.077 4.314 4.320 0.119 0.000 0.205 67 K C 1.778 178.472 176.600 0.156 0.000 1.051 67 K CA 1.095 57.468 56.287 0.143 0.000 0.941 67 K CB -0.063 32.491 32.500 0.090 0.000 0.719 67 K HN 0.247 nan 8.250 nan 0.000 0.440 68 C N 0.513 119.914 119.300 0.167 0.000 2.425 68 C HA -0.072 4.459 4.460 0.119 0.000 0.277 68 C C 2.242 177.262 174.990 0.050 0.000 1.280 68 C CA 0.339 59.392 59.018 0.059 0.000 1.744 68 C CB -1.102 26.621 27.740 -0.029 0.000 1.989 68 C HN 0.438 nan 8.230 nan 0.000 0.491 69 F N 1.515 121.600 119.950 0.224 0.000 2.236 69 F HA -0.144 4.497 4.527 0.190 0.000 0.302 69 F C 2.238 178.089 175.800 0.083 0.000 1.073 69 F CA 1.476 59.600 58.000 0.206 0.000 1.336 69 F CB -0.782 38.342 39.000 0.207 0.000 1.040 69 F HN 0.410 nan 8.300 nan 0.000 0.507 70 E N -0.600 119.750 120.200 0.250 0.000 2.273 70 E HA -0.152 4.269 4.350 0.119 0.000 0.198 70 E C 0.722 177.376 176.600 0.089 0.000 1.002 70 E CA 0.983 57.469 56.400 0.142 0.000 0.828 70 E CB -0.099 29.672 29.700 0.119 0.000 0.747 70 E HN 0.146 nan 8.360 nan 0.000 0.491 71 V N 1.063 121.005 119.914 0.047 0.000 2.737 71 V HA 0.187 4.378 4.120 0.119 0.000 0.320 71 V C 0.577 176.644 176.094 -0.046 0.000 1.174 71 V CA -0.153 62.092 62.300 -0.092 0.000 1.355 71 V CB 0.329 31.957 31.823 -0.325 0.000 1.558 71 V HN 0.197 nan 8.190 nan 0.000 0.618 72 G N 3.726 112.591 108.800 0.109 0.000 2.620 72 G HA2 -0.214 3.818 3.960 0.119 0.000 0.328 72 G HA3 -0.214 3.818 3.960 0.119 0.000 0.328 72 G C 0.450 175.449 174.900 0.165 0.000 0.310 72 G CA 0.417 45.664 45.100 0.244 0.000 1.157 72 G HN 0.545 nan 8.290 nan 0.000 0.395 73 M N 0.599 120.233 119.600 0.057 0.000 2.238 73 M HA 0.217 4.768 4.480 0.119 0.000 0.347 73 M C 0.452 176.842 176.300 0.150 0.000 1.173 73 M CA 0.267 55.576 55.300 0.015 0.000 1.147 73 M CB 1.074 33.299 32.600 -0.624 0.000 1.547 73 M HN 0.084 nan 8.290 nan 0.000 0.455 74 S N 2.401 118.125 115.700 0.040 0.000 2.835 74 S HA 0.215 4.756 4.470 0.119 0.000 0.194 74 S C -0.350 173.596 174.600 -1.089 0.000 1.364 74 S CA -0.687 57.347 58.200 -0.277 0.000 1.167 74 S CB -0.156 63.024 63.200 -0.035 0.000 1.223 74 S HN 0.364 nan 8.310 nan 0.000 0.512 75 K N 2.224 122.251 120.400 -0.621 0.000 2.266 75 K HA 0.330 4.722 4.320 0.119 0.000 0.274 75 K C 0.605 177.180 176.600 -0.041 0.000 1.090 75 K CA -0.164 55.966 56.287 -0.262 0.000 0.925 75 K CB 1.371 33.767 32.500 -0.173 0.000 1.225 75 K HN 0.540 nan 8.250 nan 0.000 0.458 76 E N 1.525 121.757 120.200 0.054 0.000 2.933 76 E HA 0.079 4.500 4.350 0.119 0.000 0.301 76 E C -0.410 176.290 176.600 0.166 0.000 0.836 76 E CA -0.074 56.474 56.400 0.246 0.000 1.213 76 E CB 0.451 30.203 29.700 0.087 0.000 2.349 76 E HN 0.351 nan 8.360 nan 0.000 0.558 77 S N 1.377 117.100 115.700 0.039 0.000 2.790 77 S HA 0.465 5.007 4.470 0.119 0.000 0.202 77 S C -0.695 173.888 174.600 -0.028 0.000 1.383 77 S CA -0.782 57.409 58.200 -0.015 0.000 1.026 77 S CB 0.814 63.995 63.200 -0.032 0.000 1.253 77 S HN 0.110 nan 8.310 nan 0.000 0.489 78 V N 3.210 123.098 119.914 -0.042 0.000 2.384 78 V HA 0.467 4.658 4.120 0.119 0.000 0.287 78 V C 0.207 176.251 176.094 -0.082 0.000 1.020 78 V CA -0.665 61.596 62.300 -0.066 0.000 0.850 78 V CB 1.483 33.250 31.823 -0.092 0.000 0.987 78 V HN 0.751 nan 8.190 nan 0.000 0.436 79 R N 4.385 124.844 120.500 -0.067 0.000 3.463 79 R HA 0.320 4.731 4.340 0.119 0.000 0.303 79 R C -0.358 175.917 176.300 -0.041 0.000 1.370 79 R CA -0.292 55.779 56.100 -0.049 0.000 1.524 79 R CB 0.135 30.410 30.300 -0.042 0.000 1.389 79 R HN 0.884 nan 8.270 nan 0.000 0.640 80 N N 0.000 118.675 118.700 -0.041 0.000 1.763 80 N HA 0.000 4.812 4.740 0.119 0.000 0.220 80 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 80 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667