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 2dqf_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 2 I N 1.429 121.971 120.570 -0.047 0.000 2.588 2 I HA 0.200 4.370 4.170 -0.000 0.000 0.283 2 I C 0.160 176.255 176.117 -0.037 0.000 1.119 2 I CA -0.265 61.016 61.300 -0.032 0.000 1.419 2 I CB 0.725 38.706 38.000 -0.033 0.000 1.394 2 I HN 0.064 nan 8.210 nan 0.000 0.562 3 V N 7.277 127.182 119.914 -0.016 0.000 2.427 3 V HA 0.340 4.459 4.120 -0.000 0.000 0.286 3 V C -0.057 176.038 176.094 0.002 0.000 1.034 3 V CA -0.701 61.595 62.300 -0.007 0.000 0.893 3 V CB 1.619 33.446 31.823 0.006 0.000 0.982 3 V HN 0.338 nan 8.190 nan 0.000 0.452 4 L N 4.257 125.482 121.223 0.004 0.000 2.313 4 L HA 0.564 4.903 4.340 -0.000 0.000 0.283 4 L C 0.157 177.057 176.870 0.051 0.000 1.013 4 L CA -0.003 54.845 54.840 0.014 0.000 0.816 4 L CB 1.585 43.626 42.059 -0.030 0.000 1.236 4 L HN 0.638 nan 8.230 nan 0.000 0.419 5 T N 3.103 117.698 114.554 0.068 0.000 2.770 5 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 5 T C 0.034 174.801 174.700 0.111 0.000 0.988 5 T CA -0.557 61.592 62.100 0.083 0.000 0.957 5 T CB 1.839 70.749 68.868 0.070 0.000 0.930 5 T HN 0.413 nan 8.240 nan 0.000 0.443 6 Q N 1.698 121.574 119.800 0.127 0.000 2.266 6 Q HA 0.721 5.061 4.340 -0.000 0.000 0.261 6 Q C -0.420 175.659 176.000 0.131 0.000 0.985 6 Q CA -0.816 55.085 55.803 0.163 0.000 0.873 6 Q CB 1.870 30.726 28.738 0.197 0.000 1.306 6 Q HN 0.834 nan 8.270 nan 0.000 0.447 7 S N 0.807 116.588 115.700 0.134 0.000 2.537 7 S HA 0.616 5.086 4.470 -0.000 0.000 0.271 7 S C -2.935 171.713 174.600 0.080 0.000 1.148 7 S CA -1.259 56.996 58.200 0.092 0.000 0.868 7 S CB 2.004 65.249 63.200 0.075 0.000 1.115 7 S HN 0.356 nan 8.310 nan 0.000 0.461 8 P HA 0.355 nan 4.420 nan 0.000 0.274 8 P C 0.850 178.182 177.300 0.053 0.000 1.246 8 P CA -0.293 62.834 63.100 0.045 0.000 0.795 8 P CB 0.822 32.539 31.700 0.028 0.000 1.006 9 A N 1.486 124.336 122.820 0.049 0.000 1.930 9 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 9 A C 0.959 178.569 177.584 0.043 0.000 1.175 9 A CA 1.535 53.603 52.037 0.051 0.000 0.627 9 A CB -0.890 18.138 19.000 0.047 0.000 0.815 9 A HN 0.629 nan 8.150 nan 0.000 0.443 10 T N -0.914 113.660 114.554 0.035 0.000 2.912 10 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 10 T C -1.190 173.525 174.700 0.025 0.000 1.052 10 T CA -0.316 61.802 62.100 0.031 0.000 0.996 10 T CB 1.693 70.575 68.868 0.023 0.000 1.070 10 T HN 0.207 nan 8.240 nan 0.000 0.465 11 L N 2.291 123.532 121.223 0.029 0.000 2.504 11 L HA 0.502 4.841 4.340 -0.000 0.000 0.265 11 L C -0.622 176.270 176.870 0.037 0.000 0.975 11 L CA -0.391 54.463 54.840 0.023 0.000 0.864 11 L CB 1.346 43.410 42.059 0.009 0.000 1.212 11 L HN 0.617 nan 8.230 nan 0.000 0.416 12 S N 2.776 118.487 115.700 0.018 0.000 2.537 12 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 12 S C -0.561 174.060 174.600 0.034 0.000 1.272 12 S CA -0.390 57.814 58.200 0.006 0.000 1.050 12 S CB 2.001 65.189 63.200 -0.019 0.000 0.961 12 S HN 0.450 nan 8.310 nan 0.000 0.496 13 V N 2.715 122.673 119.914 0.074 0.000 3.216 13 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 13 V C -1.013 175.171 176.094 0.150 0.000 1.286 13 V CA -0.538 61.825 62.300 0.105 0.000 1.048 13 V CB 2.516 34.414 31.823 0.124 0.000 1.081 13 V HN 0.837 nan 8.190 nan 0.000 0.442 14 T N 5.539 120.158 114.554 0.109 0.000 2.795 14 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 14 T C -2.806 171.970 174.700 0.127 0.000 0.980 14 T CA -1.011 61.158 62.100 0.115 0.000 1.012 14 T CB 1.489 70.388 68.868 0.052 0.000 0.936 14 T HN 0.609 nan 8.240 nan 0.000 0.457 15 P HA 0.186 nan 4.420 nan 0.000 0.263 15 P C 1.059 178.365 177.300 0.009 0.000 1.175 15 P CA 1.068 64.208 63.100 0.067 0.000 0.761 15 P CB 0.296 32.047 31.700 0.086 0.000 0.794 16 G N 1.599 110.374 108.800 -0.042 0.000 2.259 16 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.217 16 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.217 16 G C 0.468 175.336 174.900 -0.053 0.000 1.001 16 G CA -0.445 44.627 45.100 -0.045 0.000 0.627 16 G HN 0.523 nan 8.290 nan 0.000 0.501 17 N N 0.763 119.437 118.700 -0.044 0.000 2.381 17 N HA 0.615 5.355 4.740 -0.000 0.000 0.254 17 N C -0.315 175.142 175.510 -0.089 0.000 1.264 17 N CA 0.450 53.470 53.050 -0.049 0.000 0.942 17 N CB 1.223 39.696 38.487 -0.023 0.000 1.190 17 N HN 0.239 nan 8.380 nan 0.000 0.495 18 S N -0.090 115.556 115.700 -0.091 0.000 2.502 18 S HA 0.558 5.028 4.470 -0.000 0.000 0.304 18 S C -0.238 174.290 174.600 -0.120 0.000 1.097 18 S CA -0.818 57.306 58.200 -0.126 0.000 1.045 18 S CB 1.319 64.449 63.200 -0.117 0.000 1.019 18 S HN 0.370 nan 8.310 nan 0.000 0.481 19 V N 0.367 120.185 119.914 -0.159 0.000 3.019 19 V HA 0.932 5.052 4.120 -0.000 0.000 0.317 19 V C -0.213 175.781 176.094 -0.167 0.000 1.094 19 V CA -0.740 61.472 62.300 -0.146 0.000 1.000 19 V CB 1.941 33.670 31.823 -0.156 0.000 1.060 19 V HN 0.691 nan 8.190 nan 0.000 0.443 20 S N 2.311 117.929 115.700 -0.137 0.000 2.756 20 S HA 0.687 5.157 4.470 -0.000 0.000 0.303 20 S C -0.836 173.689 174.600 -0.125 0.000 1.135 20 S CA -0.673 57.446 58.200 -0.135 0.000 1.066 20 S CB 0.251 63.401 63.200 -0.084 0.000 1.008 20 S HN 0.738 nan 8.310 nan 0.000 0.482 21 L N 3.355 124.462 121.223 -0.193 0.000 2.325 21 L HA 0.616 4.955 4.340 -0.000 0.000 0.279 21 L C 0.434 177.307 176.870 0.004 0.000 1.054 21 L CA -0.699 54.065 54.840 -0.127 0.000 0.804 21 L CB 1.716 43.633 42.059 -0.236 0.000 1.200 21 L HN 0.571 nan 8.230 nan 0.000 0.436 22 S N 1.736 117.526 115.700 0.151 0.000 2.501 22 S HA 0.554 5.024 4.470 -0.000 0.000 0.301 22 S C -0.945 173.889 174.600 0.390 0.000 1.096 22 S CA -0.513 57.841 58.200 0.256 0.000 1.063 22 S CB 1.512 64.800 63.200 0.146 0.000 1.042 22 S HN 0.757 nan 8.310 nan 0.000 0.494 23 c N 6.091 124.957 118.600 0.444 0.000 2.505 23 c HA 0.676 5.246 4.570 -0.000 0.000 0.342 23 c C -0.788 173.469 174.090 0.279 0.000 1.121 23 c CA -0.522 55.995 56.329 0.312 0.000 1.306 23 c CB 0.040 42.634 42.510 0.139 0.000 1.897 23 c HN 1.060 nan 8.230 nan 0.000 0.446 24 R N 3.685 124.296 120.500 0.186 0.000 2.637 24 R HA 0.778 5.118 4.340 -0.000 0.000 0.291 24 R C -0.357 176.020 176.300 0.128 0.000 0.963 24 R CA -0.297 55.904 56.100 0.167 0.000 0.901 24 R CB 2.059 32.424 30.300 0.109 0.000 1.160 24 R HN 0.841 nan 8.270 nan 0.000 0.457 25 A N 0.756 123.664 122.820 0.146 0.000 2.312 25 A HA 0.265 4.585 4.320 -0.000 0.000 0.328 25 A C 0.946 178.569 177.584 0.065 0.000 1.158 25 A CA -0.588 51.503 52.037 0.090 0.000 0.821 25 A CB 1.134 20.201 19.000 0.112 0.000 1.170 25 A HN 0.867 nan 8.150 nan 0.000 0.490 26 S N 0.544 116.267 115.700 0.039 0.000 2.507 26 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 26 S C 0.538 175.157 174.600 0.031 0.000 0.988 26 S CA 0.991 59.209 58.200 0.030 0.000 0.944 26 S CB -0.522 62.689 63.200 0.018 0.000 0.762 26 S HN 0.995 nan 8.310 nan 0.000 0.526 27 Q N -0.359 119.464 119.800 0.039 0.000 2.522 27 Q HA 0.522 4.862 4.340 -0.000 0.000 0.285 27 Q C -1.098 174.937 176.000 0.059 0.000 0.982 27 Q CA -0.826 55.001 55.803 0.039 0.000 0.805 27 Q CB 0.974 29.730 28.738 0.029 0.000 1.457 27 Q HN -0.008 nan 8.270 nan 0.000 0.394 28 S N 1.049 116.783 115.700 0.057 0.000 2.546 28 S HA 0.155 4.625 4.470 -0.000 0.000 0.290 28 S C 0.634 175.287 174.600 0.089 0.000 1.290 28 S CA -0.030 58.216 58.200 0.076 0.000 1.069 28 S CB -0.305 62.926 63.200 0.053 0.000 0.846 28 S HN 0.561 nan 8.310 nan 0.000 0.495 29 I N 2.538 123.192 120.570 0.140 0.000 3.817 29 I HA 0.486 4.656 4.170 -0.000 0.000 0.325 29 I C 1.048 177.245 176.117 0.135 0.000 1.550 29 I CA -0.347 61.014 61.300 0.101 0.000 1.100 29 I CB -0.441 37.574 38.000 0.024 0.000 1.216 29 I HN 0.829 nan 8.210 nan 0.000 0.481 30 G N 4.080 112.981 108.800 0.169 0.000 2.634 30 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.318 30 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.318 30 G C 0.469 175.536 174.900 0.279 0.000 1.207 30 G CA 0.999 46.197 45.100 0.163 0.000 0.987 30 G HN 0.773 nan 8.290 nan 0.000 0.547 31 N N 1.142 119.961 118.700 0.199 0.000 2.291 31 N HA 0.125 4.865 4.740 -0.000 0.000 0.244 31 N C 0.221 175.791 175.510 0.101 0.000 1.216 31 N CA 0.166 53.362 53.050 0.243 0.000 0.879 31 N CB -0.162 38.445 38.487 0.201 0.000 1.167 31 N HN 0.438 nan 8.380 nan 0.000 0.515 32 N N 1.218 119.907 118.700 -0.018 0.000 2.843 32 N HA 0.062 4.801 4.740 -0.000 0.000 0.284 32 N C -0.853 174.248 175.510 -0.682 0.000 1.274 32 N CA 0.004 52.959 53.050 -0.158 0.000 1.045 32 N CB 0.573 39.059 38.487 -0.000 0.000 1.370 32 N HN 0.328 nan 8.380 nan 0.000 0.525 33 L N 1.541 122.186 121.223 -0.965 0.000 2.362 33 L HA 0.400 4.739 4.340 -0.000 0.000 0.275 33 L C -0.924 175.257 176.870 -1.149 0.000 0.998 33 L CA -0.387 53.753 54.840 -1.167 0.000 0.820 33 L CB 1.414 42.486 42.059 -1.645 0.000 1.270 33 L HN 0.243 nan 8.230 nan 0.000 0.415 34 H N 2.920 121.659 119.070 -0.552 0.000 2.679 34 H HA 0.338 4.894 4.556 -0.000 0.000 0.367 34 H C -1.501 173.583 175.328 -0.407 0.000 1.162 34 H CA -0.424 55.383 56.048 -0.401 0.000 1.181 34 H CB 1.484 31.055 29.762 -0.318 0.000 1.693 34 H HN 0.588 nan 8.280 nan 0.000 0.538 35 W N 1.367 122.666 121.300 -0.001 0.000 2.573 35 W HA 0.424 5.084 4.660 -0.000 0.000 0.326 35 W C -0.868 175.587 176.519 -0.107 0.000 1.049 35 W CA -0.498 56.883 57.345 0.060 0.000 1.220 35 W CB 1.079 30.581 29.460 0.069 0.000 1.373 35 W HN 0.405 nan 8.180 nan 0.000 0.507 36 Y N 1.333 121.853 120.300 0.366 0.000 2.499 36 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 36 Y C -0.136 175.786 175.900 0.036 0.000 0.987 36 Y CA -1.310 56.903 58.100 0.187 0.000 1.044 36 Y CB 2.335 40.923 38.460 0.213 0.000 1.245 36 Y HN 0.311 nan 8.280 nan 0.000 0.461 37 Q N 3.187 122.971 119.800 -0.028 0.000 2.340 37 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 37 Q C -1.665 174.244 176.000 -0.152 0.000 1.031 37 Q CA -0.853 54.678 55.803 -0.455 0.000 0.804 37 Q CB 2.085 30.458 28.738 -0.609 0.000 1.286 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.770 123.487 119.800 -0.137 0.000 2.274 38 Q HA 0.387 4.727 4.340 -0.000 0.000 0.268 38 Q C -1.454 174.546 176.000 -0.002 0.000 1.015 38 Q CA -0.640 55.166 55.803 0.006 0.000 0.775 38 Q CB 1.693 30.509 28.738 0.130 0.000 1.256 38 Q HN 0.547 nan 8.270 nan 0.000 0.442 39 K N 1.441 121.852 120.400 0.018 0.000 2.087 39 K HA 0.280 4.599 4.320 -0.000 0.000 0.255 39 K C -0.134 176.508 176.600 0.070 0.000 0.988 39 K CA -0.586 55.733 56.287 0.053 0.000 0.915 39 K CB 1.562 34.100 32.500 0.063 0.000 1.043 39 K HN 0.595 nan 8.250 nan 0.000 0.457 40 S N 1.425 117.184 115.700 0.098 0.000 2.546 40 S HA -0.083 4.387 4.470 -0.000 0.000 0.290 40 S C 0.375 175.096 174.600 0.202 0.000 1.290 40 S CA 0.350 58.629 58.200 0.132 0.000 1.069 40 S CB -0.298 63.019 63.200 0.195 0.000 0.846 40 S HN 0.758 nan 8.310 nan 0.000 0.495 41 H N 0.149 119.229 119.070 0.016 0.000 2.861 41 H HA -0.145 4.411 4.556 -0.000 0.000 0.289 41 H C 0.134 175.467 175.328 0.008 0.000 1.176 41 H CA 1.380 57.433 56.048 0.009 0.000 1.146 41 H CB -1.121 28.647 29.762 0.010 0.000 1.330 41 H HN 0.775 nan 8.280 nan 0.000 0.379 42 E N 0.376 120.620 120.200 0.074 0.000 2.378 42 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 42 E C -0.298 176.311 176.600 0.015 0.000 0.932 42 E CA -0.356 56.074 56.400 0.050 0.000 0.795 42 E CB 1.736 31.467 29.700 0.053 0.000 1.296 42 E HN 0.234 nan 8.360 nan 0.000 0.438 43 S N 1.165 116.872 115.700 0.012 0.000 2.585 43 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 43 S C -2.547 172.063 174.600 0.017 0.000 1.241 43 S CA -1.340 56.858 58.200 -0.003 0.000 1.041 43 S CB 1.194 64.395 63.200 0.002 0.000 0.987 43 S HN 0.218 nan 8.310 nan 0.000 0.512 44 P HA 0.207 nan 4.420 nan 0.000 0.266 44 P C -0.593 176.810 177.300 0.170 0.000 1.195 44 P CA -0.143 63.010 63.100 0.089 0.000 0.768 44 P CB 0.371 32.069 31.700 -0.003 0.000 0.838 45 R N 2.680 123.281 120.500 0.168 0.000 2.562 45 R HA 0.453 4.793 4.340 -0.000 0.000 0.298 45 R C -0.973 175.328 176.300 0.000 0.000 0.961 45 R CA -1.109 55.038 56.100 0.078 0.000 0.881 45 R CB 0.727 31.012 30.300 -0.025 0.000 1.159 45 R HN 0.331 nan 8.270 nan 0.000 0.450 46 L N 5.698 126.835 121.223 -0.145 0.000 2.361 46 L HA 0.175 4.514 4.340 -0.000 0.000 0.278 46 L C -0.044 176.635 176.870 -0.317 0.000 1.113 46 L CA 0.521 55.055 54.840 -0.510 0.000 0.849 46 L CB 0.811 42.627 42.059 -0.406 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 L N 5.172 126.207 121.223 -0.313 0.000 2.347 47 L HA 0.296 4.636 4.340 -0.000 0.000 0.196 47 L C 0.044 176.851 176.870 -0.105 0.000 1.072 47 L CA 0.107 54.806 54.840 -0.234 0.000 0.817 47 L CB 0.054 41.953 42.059 -0.266 0.000 1.029 47 L HN 0.436 nan 8.230 nan 0.000 0.478 48 I N 0.380 120.945 120.570 -0.008 0.000 2.582 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 48 I C -0.544 175.622 176.117 0.081 0.000 1.066 48 I CA -0.413 60.945 61.300 0.097 0.000 1.053 48 I CB 1.999 40.148 38.000 0.249 0.000 1.241 48 I HN 0.054 nan 8.210 nan 0.000 0.421 49 K N 5.378 125.827 120.400 0.081 0.000 2.244 49 K HA 0.349 4.669 4.320 -0.000 0.000 0.260 49 K C -1.253 175.454 176.600 0.179 0.000 0.951 49 K CA -0.356 55.977 56.287 0.076 0.000 0.826 49 K CB 1.047 33.549 32.500 0.003 0.000 1.108 49 K HN 0.428 nan 8.250 nan 0.000 0.433 50 Y N 2.018 122.445 120.300 0.212 0.000 3.057 50 Y HA -0.352 4.198 4.550 -0.000 0.000 0.192 50 Y C 0.803 176.720 175.900 0.029 0.000 1.448 50 Y CA 1.037 59.139 58.100 0.003 0.000 1.065 50 Y CB -2.314 36.192 38.460 0.078 0.000 1.369 50 Y HN 0.936 nan 8.280 nan 0.000 0.460 51 A N -1.169 121.702 122.820 0.085 0.000 3.310 51 A HA -0.400 3.920 4.320 -0.000 0.000 0.240 51 A C 1.777 179.553 177.584 0.319 0.000 0.530 51 A CA 3.273 55.474 52.037 0.274 0.000 1.129 51 A CB -1.966 17.285 19.000 0.419 0.000 1.333 51 A HN 1.844 nan 8.150 nan 0.000 0.674 52 S N -2.229 113.618 115.700 0.246 0.000 2.700 52 S HA 0.327 4.797 4.470 -0.000 0.000 0.272 52 S C 0.110 174.804 174.600 0.156 0.000 1.052 52 S CA 0.581 58.896 58.200 0.192 0.000 1.317 52 S CB -0.052 63.243 63.200 0.158 0.000 1.212 52 S HN 0.704 nan 8.310 nan 0.000 0.675 53 Q N 3.326 123.232 119.800 0.176 0.000 2.271 53 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 53 Q C 0.016 176.083 176.000 0.112 0.000 1.051 53 Q CA -0.112 55.779 55.803 0.146 0.000 0.901 53 Q CB 0.826 29.681 28.738 0.195 0.000 1.174 53 Q HN 0.638 nan 8.270 nan 0.000 0.385 54 S N 2.761 118.512 115.700 0.085 0.000 2.600 54 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 54 S C 0.105 174.731 174.600 0.043 0.000 1.325 54 S CA -0.630 57.607 58.200 0.063 0.000 1.002 54 S CB 0.898 64.132 63.200 0.057 0.000 0.921 54 S HN 0.431 nan 8.310 nan 0.000 0.554 55 I N 1.259 121.841 120.570 0.020 0.000 2.509 55 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 55 I C 0.259 176.378 176.117 0.003 0.000 1.020 55 I CA -0.582 60.717 61.300 -0.002 0.000 1.088 55 I CB 1.664 39.639 38.000 -0.042 0.000 1.267 55 I HN 0.677 nan 8.210 nan 0.000 0.430 56 S N 3.566 119.268 115.700 0.005 0.000 2.552 56 S HA 0.296 4.766 4.470 -0.000 0.000 0.289 56 S C 1.215 175.817 174.600 0.004 0.000 1.304 56 S CA 0.735 58.940 58.200 0.009 0.000 1.063 56 S CB 0.553 63.758 63.200 0.009 0.000 0.848 56 S HN 1.124 nan 8.310 nan 0.000 0.499 57 G N 1.859 110.666 108.800 0.013 0.000 2.205 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.261 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.261 57 G C 0.116 175.027 174.900 0.018 0.000 0.980 57 G CA -0.176 44.932 45.100 0.014 0.000 0.632 57 G HN 0.587 nan 8.290 nan 0.000 0.533 58 I N 2.272 122.851 120.570 0.014 0.000 2.416 58 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 58 I C -1.518 174.660 176.117 0.102 0.000 1.051 58 I CA -2.766 58.547 61.300 0.021 0.000 1.375 58 I CB 0.378 38.358 38.000 -0.033 0.000 1.407 58 I HN -0.103 nan 8.210 nan 0.000 0.516 59 P HA 0.079 nan 4.420 nan 0.000 0.265 59 P C 0.823 178.234 177.300 0.185 0.000 1.187 59 P CA 0.117 63.328 63.100 0.186 0.000 0.766 59 P CB 0.521 32.357 31.700 0.227 0.000 0.820 60 S N 2.207 117.957 115.700 0.082 0.000 2.419 60 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 60 S C 1.513 176.112 174.600 -0.002 0.000 1.019 60 S CA 1.197 59.425 58.200 0.046 0.000 0.982 60 S CB -0.541 62.667 63.200 0.014 0.000 0.789 60 S HN 0.599 nan 8.310 nan 0.000 0.490 61 R N 0.282 120.733 120.500 -0.082 0.000 2.377 61 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 61 R C -0.574 175.511 176.300 -0.358 0.000 1.075 61 R CA 0.618 56.572 56.100 -0.244 0.000 1.035 61 R CB -0.543 29.541 30.300 -0.361 0.000 0.857 61 R HN 0.248 nan 8.270 nan 0.000 0.475 62 F N 1.766 121.684 119.950 -0.052 0.000 2.404 62 F HA 0.332 4.858 4.527 -0.000 0.000 0.354 62 F C 0.353 176.120 175.800 -0.055 0.000 1.122 62 F CA -0.487 57.475 58.000 -0.062 0.000 1.080 62 F CB 1.745 40.726 39.000 -0.031 0.000 1.131 62 F HN 0.081 nan 8.300 nan 0.000 0.471 63 S N 1.935 117.689 115.700 0.091 0.000 2.618 63 S HA 0.983 5.453 4.470 -0.000 0.000 0.277 63 S C -0.701 173.903 174.600 0.008 0.000 1.138 63 S CA -0.698 57.531 58.200 0.049 0.000 0.844 63 S CB 1.983 65.189 63.200 0.011 0.000 1.127 63 S HN 0.897 nan 8.310 nan 0.000 0.474 64 G N 0.079 108.908 108.800 0.047 0.000 2.660 64 G HA2 0.756 4.716 3.960 -0.000 0.000 0.294 64 G HA3 0.756 4.716 3.960 -0.000 0.000 0.294 64 G C -0.973 174.005 174.900 0.130 0.000 1.369 64 G CA -0.384 44.758 45.100 0.070 0.000 0.912 64 G HN 1.673 nan 8.290 nan 0.000 0.479 65 S N -1.289 114.518 115.700 0.178 0.000 2.615 65 S HA 0.965 5.434 4.470 -0.000 0.000 0.269 65 S C -0.088 174.632 174.600 0.200 0.000 1.161 65 S CA -0.069 58.223 58.200 0.154 0.000 0.817 65 S CB 1.624 64.866 63.200 0.069 0.000 1.131 65 S HN 2.695 nan 8.310 nan 0.000 0.467 66 G N -0.077 108.774 108.800 0.084 0.000 2.381 66 G HA2 0.480 4.440 3.960 -0.000 0.000 0.672 66 G HA3 0.480 4.440 3.960 -0.000 0.000 0.672 66 G C -0.655 174.118 174.900 -0.211 0.000 1.324 66 G CA 0.152 45.167 45.100 -0.141 0.000 0.975 66 G HN 2.447 nan 8.290 nan 0.000 0.593 67 S N -1.604 113.675 115.700 -0.701 0.000 2.633 67 S HA 0.842 5.312 4.470 -0.000 0.000 0.271 67 S C 1.198 175.530 174.600 -0.446 0.000 1.112 67 S CA 0.705 58.708 58.200 -0.327 0.000 0.828 67 S CB 1.137 64.308 63.200 -0.050 0.000 1.086 67 S HN 3.063 nan 8.310 nan 0.000 0.461 68 G N 1.401 110.199 108.800 -0.002 0.000 5.059 68 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.336 68 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.336 68 G C 0.876 175.823 174.900 0.079 0.000 1.364 68 G CA 1.485 46.605 45.100 0.033 0.000 1.020 68 G HN 1.709 nan 8.290 nan 0.000 0.807 69 T N 0.236 114.725 114.554 -0.109 0.000 2.966 69 T HA 0.355 4.704 4.350 -0.000 0.000 0.254 69 T C -0.348 174.311 174.700 -0.068 0.000 0.961 69 T CA 0.785 62.891 62.100 0.010 0.000 0.915 69 T CB 0.437 69.309 68.868 0.007 0.000 1.186 69 T HN 0.409 nan 8.240 nan 0.000 0.505 70 D N 0.563 120.731 120.400 -0.387 0.000 2.408 70 D HA 0.566 5.205 4.640 -0.000 0.000 0.243 70 D C -1.328 174.626 176.300 -0.576 0.000 1.075 70 D CA -0.270 53.565 54.000 -0.276 0.000 0.832 70 D CB 1.124 41.835 40.800 -0.149 0.000 1.162 70 D HN 0.080 nan 8.370 nan 0.000 0.515 71 F N 0.690 120.724 119.950 0.140 0.000 2.577 71 F HA 0.618 5.145 4.527 -0.000 0.000 0.318 71 F C 0.260 176.269 175.800 0.348 0.000 1.065 71 F CA -0.685 57.457 58.000 0.237 0.000 0.929 71 F CB 2.443 41.585 39.000 0.237 0.000 1.237 71 F HN 0.004 nan 8.300 nan 0.000 0.468 72 T N 3.016 117.854 114.554 0.473 0.000 2.916 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 72 T C -1.640 173.024 174.700 -0.059 0.000 1.031 72 T CA -0.486 61.740 62.100 0.211 0.000 0.993 72 T CB 1.820 70.729 68.868 0.069 0.000 1.045 72 T HN 0.453 nan 8.240 nan 0.000 0.454 73 L N 2.594 123.474 121.223 -0.572 0.000 2.307 73 L HA 0.776 5.116 4.340 -0.000 0.000 0.284 73 L C -0.547 176.053 176.870 -0.450 0.000 1.023 73 L CA 0.102 54.391 54.840 -0.919 0.000 0.810 73 L CB 1.604 42.566 42.059 -1.828 0.000 1.231 73 L HN 0.586 nan 8.230 nan 0.000 0.423 74 S N 5.924 121.456 115.700 -0.279 0.000 2.473 74 S HA 0.700 5.169 4.470 -0.000 0.000 0.307 74 S C -0.579 173.875 174.600 -0.242 0.000 1.094 74 S CA -0.393 57.677 58.200 -0.216 0.000 1.070 74 S CB 1.048 64.161 63.200 -0.145 0.000 1.019 74 S HN 0.507 nan 8.310 nan 0.000 0.480 75 I N 3.390 123.769 120.570 -0.319 0.000 2.439 75 I HA 0.361 4.531 4.170 -0.000 0.000 0.283 75 I C -0.769 175.129 176.117 -0.365 0.000 1.023 75 I CA -0.794 60.210 61.300 -0.493 0.000 1.100 75 I CB 1.451 39.116 38.000 -0.559 0.000 1.238 75 I HN 0.392 nan 8.210 nan 0.000 0.445 76 N N 3.666 122.162 118.700 -0.341 0.000 2.456 76 N HA 0.264 5.003 4.740 -0.000 0.000 0.288 76 N C -0.038 175.332 175.510 -0.233 0.000 1.059 76 N CA -0.194 52.717 53.050 -0.231 0.000 0.946 76 N CB 1.670 40.055 38.487 -0.170 0.000 1.150 76 N HN 0.545 nan 8.380 nan 0.000 0.479 77 S N -0.580 115.016 115.700 -0.173 0.000 3.572 77 S HA -0.127 4.343 4.470 -0.000 0.000 0.394 77 S C 0.273 174.753 174.600 -0.200 0.000 0.923 77 S CA -0.026 58.085 58.200 -0.150 0.000 1.291 77 S CB -1.341 61.785 63.200 -0.122 0.000 0.914 77 S HN 0.412 nan 8.310 nan 0.000 0.545 78 V N 1.452 121.229 119.914 -0.229 0.000 2.843 78 V HA -0.035 4.085 4.120 -0.000 0.000 0.305 78 V C 1.042 176.969 176.094 -0.279 0.000 1.120 78 V CA 0.877 62.992 62.300 -0.307 0.000 1.254 78 V CB 0.479 32.119 31.823 -0.305 0.000 0.901 78 V HN 0.608 nan 8.190 nan 0.000 0.503 79 E N 1.782 121.789 120.200 -0.322 0.000 2.281 79 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 79 E C 0.768 177.155 176.600 -0.355 0.000 0.933 79 E CA -0.473 55.788 56.400 -0.232 0.000 0.809 79 E CB 1.571 31.194 29.700 -0.128 0.000 1.242 79 E HN 0.686 nan 8.360 nan 0.000 0.418 80 T N 0.707 115.177 114.554 -0.139 0.000 2.803 80 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 80 T C 1.200 175.899 174.700 -0.002 0.000 1.052 80 T CA 1.083 63.194 62.100 0.018 0.000 1.136 80 T CB -0.015 68.946 68.868 0.154 0.000 0.864 80 T HN 0.345 nan 8.240 nan 0.000 0.467 81 E N 1.082 121.266 120.200 -0.026 0.000 2.347 81 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 81 E C 1.257 177.882 176.600 0.042 0.000 1.008 81 E CA 0.642 57.063 56.400 0.035 0.000 0.852 81 E CB -0.119 29.610 29.700 0.047 0.000 0.783 81 E HN 0.542 nan 8.360 nan 0.000 0.505 82 D N -0.334 120.016 120.400 -0.082 0.000 2.355 82 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 82 D C 0.141 176.503 176.300 0.104 0.000 1.004 82 D CA 0.164 54.205 54.000 0.067 0.000 0.880 82 D CB -0.138 40.636 40.800 -0.043 0.000 0.911 82 D HN 0.025 nan 8.370 nan 0.000 0.528 83 F N 0.951 121.017 119.950 0.192 0.000 2.484 83 F HA 0.464 4.990 4.527 -0.000 0.000 0.360 83 F C 1.597 177.495 175.800 0.164 0.000 1.101 83 F CA 0.218 58.323 58.000 0.174 0.000 1.251 83 F CB 0.913 39.972 39.000 0.099 0.000 1.132 83 F HN -0.003 nan 8.300 nan 0.000 0.570 84 G N 2.341 111.380 108.800 0.398 0.000 2.373 84 G HA2 0.192 4.152 3.960 -0.000 0.000 0.250 84 G HA3 0.192 4.152 3.960 -0.000 0.000 0.250 84 G C -1.534 173.459 174.900 0.156 0.000 1.304 84 G CA -1.130 44.088 45.100 0.197 0.000 0.948 84 G HN 0.249 nan 8.290 nan 0.000 0.474 85 M N 0.192 119.771 119.600 -0.036 0.000 2.363 85 M HA 0.602 5.082 4.480 -0.000 0.000 0.343 85 M C -1.390 174.643 176.300 -0.445 0.000 1.165 85 M CA -0.527 54.657 55.300 -0.192 0.000 1.046 85 M CB 1.121 33.547 32.600 -0.289 0.000 1.648 85 M HN 0.486 nan 8.290 nan 0.000 0.452 86 Y N 2.053 122.142 120.300 -0.352 0.000 2.331 86 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 86 Y C -0.894 174.875 175.900 -0.218 0.000 0.960 86 Y CA -0.508 57.531 58.100 -0.102 0.000 1.130 86 Y CB 1.343 39.854 38.460 0.085 0.000 1.164 86 Y HN 0.429 nan 8.280 nan 0.000 0.458 87 F N 2.256 122.440 119.950 0.390 0.000 2.532 87 F HA 0.631 5.158 4.527 -0.000 0.000 0.321 87 F C -0.094 175.872 175.800 0.276 0.000 1.089 87 F CA -1.384 56.798 58.000 0.304 0.000 0.926 87 F CB 1.316 40.420 39.000 0.174 0.000 1.168 87 F HN 0.513 nan 8.300 nan 0.000 0.459 88 c N 1.661 120.369 118.600 0.179 0.000 2.391 88 c HA 0.828 5.398 4.570 -0.000 0.000 0.339 88 c C -0.675 173.337 174.090 -0.130 0.000 1.205 88 c CA -0.676 55.425 56.329 -0.380 0.000 1.937 88 c CB 1.240 43.131 42.510 -1.032 0.000 2.341 88 c HN 0.893 nan 8.230 nan 0.000 0.516 89 Q N 1.921 121.567 119.800 -0.257 0.000 2.305 89 Q HA 0.496 4.836 4.340 -0.000 0.000 0.271 89 Q C -1.226 174.503 176.000 -0.452 0.000 1.046 89 Q CA -0.101 55.460 55.803 -0.404 0.000 0.798 89 Q CB 2.112 30.536 28.738 -0.524 0.000 1.286 89 Q HN 0.946 nan 8.270 nan 0.000 0.435 90 Q N 1.012 120.540 119.800 -0.454 0.000 2.222 90 Q HA 0.485 4.825 4.340 -0.000 0.000 0.252 90 Q C -0.383 175.391 176.000 -0.377 0.000 0.926 90 Q CA -0.314 55.240 55.803 -0.415 0.000 0.899 90 Q CB 1.757 30.317 28.738 -0.297 0.000 1.250 90 Q HN 0.531 nan 8.270 nan 0.000 0.441 91 S N 0.222 115.728 115.700 -0.324 0.000 2.952 91 S HA 0.173 4.643 4.470 -0.000 0.000 0.251 91 S C 0.383 174.991 174.600 0.013 0.000 1.021 91 S CA -0.175 57.782 58.200 -0.403 0.000 1.067 91 S CB -0.271 62.636 63.200 -0.488 0.000 1.002 91 S HN 0.672 nan 8.310 nan 0.000 0.574 92 N N 2.095 120.806 118.700 0.017 0.000 2.171 92 N HA 0.086 4.826 4.740 -0.000 0.000 0.184 92 N C -0.052 175.549 175.510 0.152 0.000 1.021 92 N CA 0.999 54.097 53.050 0.081 0.000 0.854 92 N CB 0.263 38.769 38.487 0.031 0.000 0.994 92 N HN 0.390 nan 8.380 nan 0.000 0.426 93 S N -1.341 114.460 115.700 0.168 0.000 2.570 93 S HA 0.283 4.752 4.470 -0.000 0.000 0.286 93 S C -1.745 173.008 174.600 0.254 0.000 1.099 93 S CA -0.827 57.485 58.200 0.186 0.000 0.913 93 S CB 1.534 64.787 63.200 0.090 0.000 1.085 93 S HN 0.255 nan 8.310 nan 0.000 0.480 94 W N 4.795 126.115 121.300 0.033 0.000 2.496 94 W HA 0.442 5.102 4.660 -0.000 0.000 0.327 94 W C -2.555 173.932 176.519 -0.053 0.000 1.086 94 W CA -2.040 55.254 57.345 -0.086 0.000 1.222 94 W CB 0.836 30.182 29.460 -0.190 0.000 1.304 94 W HN 0.466 nan 8.180 nan 0.000 0.547 95 P HA 0.065 nan 4.420 nan 0.000 0.276 95 P C -0.926 175.884 177.300 -0.816 0.000 1.230 95 P CA 0.194 62.271 63.100 -1.705 0.000 0.776 95 P CB 0.779 31.792 31.700 -1.145 0.000 0.888 96 Y N 1.227 120.986 120.300 -0.900 0.000 2.578 96 Y HA 0.227 4.777 4.550 -0.000 0.000 0.339 96 Y C 1.650 177.248 175.900 -0.504 0.000 1.231 96 Y CA -0.065 57.757 58.100 -0.463 0.000 1.461 96 Y CB -0.110 38.158 38.460 -0.319 0.000 1.323 96 Y HN 0.417 nan 8.280 nan 0.000 0.590 97 T N -0.290 114.080 114.554 -0.306 0.000 2.906 97 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 97 T C -1.050 173.368 174.700 -0.469 0.000 1.075 97 T CA -0.949 60.971 62.100 -0.300 0.000 1.005 97 T CB 1.539 70.311 68.868 -0.159 0.000 1.136 97 T HN 0.202 nan 8.240 nan 0.000 0.498 98 F N -0.148 119.731 119.950 -0.118 0.000 2.556 98 F HA 0.723 5.250 4.527 -0.000 0.000 0.327 98 F C 1.171 176.947 175.800 -0.040 0.000 1.059 98 F CA -0.677 57.260 58.000 -0.105 0.000 0.953 98 F CB 1.745 40.636 39.000 -0.181 0.000 1.227 98 F HN 1.013 nan 8.300 nan 0.000 0.478 99 G N -0.103 108.832 108.800 0.225 0.000 2.616 99 G HA2 0.386 4.346 3.960 -0.000 0.000 0.268 99 G HA3 0.386 4.346 3.960 -0.000 0.000 0.268 99 G C 0.962 176.028 174.900 0.278 0.000 1.213 99 G CA -0.257 44.954 45.100 0.186 0.000 0.926 99 G HN 0.924 nan 8.290 nan 0.000 0.523 100 G N -1.339 107.591 108.800 0.217 0.000 2.509 100 G HA2 0.437 4.397 3.960 -0.000 0.000 0.218 100 G HA3 0.437 4.397 3.960 -0.000 0.000 0.218 100 G C 1.018 176.119 174.900 0.335 0.000 1.124 100 G CA 1.038 46.273 45.100 0.226 0.000 0.776 100 G HN 2.017 nan 8.290 nan 0.000 0.547 101 G N -2.176 106.809 108.800 0.308 0.000 2.675 101 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 101 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 101 G C -0.619 174.272 174.900 -0.015 0.000 1.215 101 G CA -0.342 44.767 45.100 0.014 0.000 0.777 101 G HN 0.586 nan 8.290 nan 0.000 0.638 102 T N 1.558 116.069 114.554 -0.071 0.000 2.840 102 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 102 T C 0.212 174.931 174.700 0.033 0.000 0.991 102 T CA -0.550 61.570 62.100 0.034 0.000 0.964 102 T CB 1.510 70.439 68.868 0.102 0.000 0.954 102 T HN 0.719 nan 8.240 nan 0.000 0.438 103 K N 3.544 123.968 120.400 0.039 0.000 2.276 103 K HA 0.491 4.810 4.320 -0.000 0.000 0.285 103 K C -0.922 175.749 176.600 0.117 0.000 1.062 103 K CA -0.695 55.636 56.287 0.073 0.000 0.918 103 K CB 0.455 32.983 32.500 0.047 0.000 1.055 103 K HN 0.318 nan 8.250 nan 0.000 0.477 104 L N 5.480 126.833 121.223 0.216 0.000 2.287 104 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 104 L C -0.944 176.136 176.870 0.350 0.000 1.022 104 L CA 0.225 55.223 54.840 0.264 0.000 0.814 104 L CB 0.996 43.221 42.059 0.276 0.000 1.217 104 L HN 0.792 nan 8.230 nan 0.000 0.420 105 E N 4.070 124.358 120.200 0.146 0.000 2.392 105 E HA 0.390 4.740 4.350 -0.000 0.000 0.269 105 E C -0.867 175.303 176.600 -0.716 0.000 0.924 105 E CA -1.017 55.203 56.400 -0.300 0.000 0.784 105 E CB 2.313 31.903 29.700 -0.183 0.000 1.292 105 E HN 0.535 nan 8.360 nan 0.000 0.447 106 I N 1.903 121.692 120.570 -1.302 0.000 2.379 106 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 106 I C 0.467 176.399 176.117 -0.308 0.000 1.063 106 I CA -0.196 60.594 61.300 -0.849 0.000 1.351 106 I CB 0.348 37.899 38.000 -0.749 0.000 1.410 106 I HN 0.588 nan 8.210 nan 0.000 0.505 107 K N 0.000 120.320 120.400 -0.133 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 107 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543