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 3hzb_1_E DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIANGTT 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 0.000 176.192 176.300 -0.180 0.000 2.045 1 D CA 0.000 53.924 54.000 -0.127 0.000 0.868 1 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 2 V N -1.930 117.822 119.914 -0.270 0.000 3.661 2 V HA 0.474 4.594 4.120 -0.000 0.000 0.271 2 V C 0.672 176.635 176.094 -0.218 0.000 1.315 2 V CA 0.475 62.556 62.300 -0.365 0.000 1.072 2 V CB 0.238 31.492 31.823 -0.948 0.000 0.830 2 V HN 0.458 nan 8.190 nan 0.000 0.443 3 I N 0.555 121.015 120.570 -0.183 0.000 2.619 3 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 3 I C -0.833 175.191 176.117 -0.154 0.000 1.100 3 I CA -0.255 60.968 61.300 -0.130 0.000 1.043 3 I CB 2.520 40.448 38.000 -0.121 0.000 1.239 3 I HN -0.054 nan 8.210 nan 0.000 0.420 4 T N 4.907 119.385 114.554 -0.127 0.000 2.841 4 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 4 T C -0.500 174.054 174.700 -0.245 0.000 0.991 4 T CA -0.563 61.389 62.100 -0.246 0.000 0.966 4 T CB 1.777 70.475 68.868 -0.283 0.000 0.962 4 T HN 0.386 nan 8.240 nan 0.000 0.438 5 V N 1.759 121.488 119.914 -0.308 0.000 2.435 5 V HA 0.746 4.866 4.120 -0.000 0.000 0.290 5 V C -1.365 174.567 176.094 -0.271 0.000 1.030 5 V CA -0.909 61.302 62.300 -0.149 0.000 0.881 5 V CB 0.427 32.208 31.823 -0.069 0.000 0.983 5 V HN 0.752 nan 8.190 nan 0.000 0.445 6 Y N 2.236 122.570 120.300 0.057 0.000 2.446 6 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 6 Y C 1.306 177.250 175.900 0.074 0.000 1.055 6 Y CA -0.844 57.293 58.100 0.062 0.000 1.101 6 Y CB 2.216 40.719 38.460 0.072 0.000 1.221 6 Y HN 0.706 nan 8.280 nan 0.000 0.460 7 K N 0.333 120.885 120.400 0.254 0.000 2.057 7 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 7 K C -0.516 176.170 176.600 0.143 0.000 1.050 7 K CA 1.388 57.788 56.287 0.189 0.000 0.935 7 K CB 0.128 32.750 32.500 0.203 0.000 0.715 7 K HN 0.697 nan 8.250 nan 0.000 0.439 8 D N -0.643 119.841 120.400 0.140 0.000 2.384 8 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 8 D C -0.454 175.840 176.300 -0.009 0.000 1.029 8 D CA -0.627 53.408 54.000 0.058 0.000 0.990 8 D CB 1.357 42.180 40.800 0.037 0.000 1.175 8 D HN 0.090 nan 8.370 nan 0.000 0.532 9 c N -0.003 118.558 118.600 -0.064 0.000 2.649 9 c HA 0.132 4.702 4.570 -0.000 0.000 0.377 9 c C 1.190 175.112 174.090 -0.280 0.000 1.321 9 c CA -0.079 56.152 56.329 -0.163 0.000 2.368 9 c CB -0.918 41.521 42.510 -0.119 0.000 2.597 9 c HN 0.769 nan 8.230 nan 0.000 0.678 10 N N -0.225 118.168 118.700 -0.511 0.000 2.776 10 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 10 N C -0.804 174.326 175.510 -0.634 0.000 1.111 10 N CA 0.554 53.235 53.050 -0.615 0.000 0.711 10 N CB -1.523 36.804 38.487 -0.266 0.000 1.065 10 N HN 0.882 nan 8.380 nan 0.000 0.556 11 Y N -2.634 117.394 120.300 -0.453 0.000 3.234 11 Y HA -0.291 4.259 4.550 -0.000 0.000 0.207 11 Y C 0.822 176.203 175.900 -0.864 0.000 1.316 11 Y CA 0.825 58.229 58.100 -1.160 0.000 1.309 11 Y CB -2.575 35.303 38.460 -0.970 0.000 1.408 11 Y HN 0.374 nan 8.280 nan 0.000 0.544 12 T N -2.223 112.171 114.554 -0.267 0.000 2.887 12 T HA 0.894 5.244 4.350 -0.000 0.000 0.292 12 T C 0.410 175.208 174.700 0.164 0.000 1.087 12 T CA -0.309 61.792 62.100 0.001 0.000 1.009 12 T CB 2.289 71.145 68.868 -0.020 0.000 1.203 12 T HN 1.676 nan 8.240 nan 0.000 0.518 13 G N 0.473 109.372 108.800 0.164 0.000 2.756 13 G HA2 0.081 4.041 3.960 -0.000 0.000 0.678 13 G HA3 0.081 4.041 3.960 -0.000 0.000 0.678 13 G C -0.600 174.433 174.900 0.223 0.000 1.349 13 G CA -0.590 44.621 45.100 0.185 0.000 0.847 13 G HN 1.248 nan 8.290 nan 0.000 0.548 14 F N 1.681 121.682 119.950 0.085 0.000 2.623 14 F HA 0.424 4.951 4.527 -0.000 0.000 0.383 14 F C 1.226 177.035 175.800 0.015 0.000 1.077 14 F CA 1.054 59.082 58.000 0.046 0.000 1.268 14 F CB 0.514 39.528 39.000 0.023 0.000 1.053 14 F HN 1.145 nan 8.300 nan 0.000 0.571 15 S N 4.040 119.290 115.700 -0.751 0.000 2.600 15 S HA 0.929 5.399 4.470 -0.000 0.000 0.300 15 S C -0.440 173.765 174.600 -0.660 0.000 1.087 15 S CA -0.366 57.460 58.200 -0.624 0.000 0.965 15 S CB 1.774 64.533 63.200 -0.735 0.000 1.089 15 S HN 1.069 nan 8.310 nan 0.000 0.496 16 G N -0.416 108.142 108.800 -0.402 0.000 2.662 16 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 16 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 16 G C -0.333 174.409 174.900 -0.264 0.000 1.389 16 G CA -0.694 44.260 45.100 -0.244 0.000 0.998 16 G HN 1.013 nan 8.290 nan 0.000 0.502 17 G N 0.387 109.063 108.800 -0.207 0.000 2.348 17 G HA2 0.605 4.565 3.960 -0.000 0.000 0.312 17 G HA3 0.605 4.565 3.960 -0.000 0.000 0.312 17 G C -0.360 174.429 174.900 -0.185 0.000 1.126 17 G CA -0.493 44.492 45.100 -0.193 0.000 0.865 17 G HN 0.640 nan 8.290 nan 0.000 0.474 18 L N 1.322 122.405 121.223 -0.234 0.000 2.341 18 L HA 0.738 5.078 4.340 -0.000 0.000 0.267 18 L C 0.562 177.366 176.870 -0.109 0.000 1.009 18 L CA -0.995 53.675 54.840 -0.283 0.000 0.819 18 L CB 2.571 44.272 42.059 -0.597 0.000 1.323 18 L HN 0.700 nan 8.230 nan 0.000 0.425 19 T N -2.411 112.187 114.554 0.073 0.000 2.858 19 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 19 T C 0.028 174.794 174.700 0.110 0.000 1.052 19 T CA -0.890 61.217 62.100 0.012 0.000 1.009 19 T CB 1.354 70.236 68.868 0.022 0.000 1.241 19 T HN 0.193 nan 8.240 nan 0.000 0.542 20 I N 2.044 122.636 120.570 0.037 0.000 2.826 20 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 20 I C 1.328 177.505 176.117 0.101 0.000 1.213 20 I CA 1.531 62.888 61.300 0.095 0.000 1.436 20 I CB -0.655 37.405 38.000 0.101 0.000 1.348 20 I HN 1.244 nan 8.210 nan 0.000 0.570 21 G N 6.520 115.382 108.800 0.104 0.000 2.357 21 G HA2 0.049 4.009 3.960 -0.000 0.000 0.289 21 G HA3 0.049 4.009 3.960 -0.000 0.000 0.289 21 G C -1.693 173.208 174.900 0.001 0.000 1.302 21 G CA -0.843 44.257 45.100 0.000 0.000 0.936 21 G HN 0.431 nan 8.290 nan 0.000 0.513 22 D N -0.091 120.224 120.400 -0.142 0.000 2.168 22 D HA 0.606 5.246 4.640 -0.000 0.000 0.246 22 D C -1.034 175.226 176.300 -0.066 0.000 1.050 22 D CA 0.276 54.245 54.000 -0.052 0.000 0.857 22 D CB 1.244 41.971 40.800 -0.120 0.000 1.169 22 D HN 0.317 nan 8.370 nan 0.000 0.453 23 Y N 1.937 122.470 120.300 0.389 0.000 2.646 23 Y HA 0.168 4.718 4.550 -0.000 0.000 0.334 23 Y C 0.420 176.449 175.900 0.214 0.000 1.004 23 Y CA -1.160 57.101 58.100 0.268 0.000 1.301 23 Y CB 0.477 39.045 38.460 0.180 0.000 1.093 23 Y HN 0.225 nan 8.280 nan 0.000 0.530 24 N N 0.623 119.401 118.700 0.131 0.000 2.364 24 N HA 0.059 4.799 4.740 -0.000 0.000 0.264 24 N C 0.906 176.405 175.510 -0.019 0.000 1.263 24 N CA -0.619 52.325 53.050 -0.176 0.000 0.959 24 N CB 0.473 38.802 38.487 -0.263 0.000 1.204 24 N HN 0.475 nan 8.380 nan 0.000 0.550 25 L N -0.392 120.793 121.223 -0.064 0.000 2.042 25 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 25 L C 2.196 179.077 176.870 0.019 0.000 1.076 25 L CA 2.223 57.061 54.840 -0.004 0.000 0.749 25 L CB -1.447 40.597 42.059 -0.025 0.000 0.893 25 L HN 0.747 nan 8.230 nan 0.000 0.432 26 A N -0.565 122.254 122.820 -0.001 0.000 1.908 26 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 26 A C 2.571 180.181 177.584 0.043 0.000 1.181 26 A CA 2.059 54.102 52.037 0.011 0.000 0.627 26 A CB -0.672 18.325 19.000 -0.005 0.000 0.818 26 A HN 0.515 nan 8.150 nan 0.000 0.445 27 R N -0.597 119.943 120.500 0.067 0.000 2.092 27 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 27 R C 1.990 178.409 176.300 0.199 0.000 1.119 27 R CA 1.112 57.283 56.100 0.119 0.000 0.970 27 R CB -0.327 30.032 30.300 0.098 0.000 0.864 27 R HN 0.548 nan 8.270 nan 0.000 0.440 28 L N 0.716 122.055 121.223 0.194 0.000 2.083 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 28 L C 1.813 178.748 176.870 0.109 0.000 1.083 28 L CA 1.140 56.076 54.840 0.161 0.000 0.752 28 L CB -0.472 41.659 42.059 0.121 0.000 0.899 28 L HN 0.217 nan 8.230 nan 0.000 0.433 29 N N -0.300 118.444 118.700 0.074 0.000 2.223 29 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 29 N C 2.030 177.569 175.510 0.049 0.000 1.016 29 N CA 1.473 54.547 53.050 0.041 0.000 0.863 29 N CB -0.265 38.233 38.487 0.018 0.000 0.983 29 N HN 0.341 nan 8.380 nan 0.000 0.429 30 S N -0.338 115.403 115.700 0.070 0.000 2.474 30 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 30 S C 1.544 176.199 174.600 0.092 0.000 0.997 30 S CA 0.557 58.798 58.200 0.069 0.000 0.949 30 S CB -0.273 62.969 63.200 0.070 0.000 0.766 30 S HN 0.276 nan 8.310 nan 0.000 0.517 31 L N 0.297 121.591 121.223 0.119 0.000 2.640 31 L HA 0.394 4.734 4.340 -0.000 0.000 0.230 31 L C 1.831 178.851 176.870 0.249 0.000 1.123 31 L CA 0.337 55.270 54.840 0.154 0.000 0.900 31 L CB -0.196 41.943 42.059 0.132 0.000 1.146 31 L HN 0.561 nan 8.230 nan 0.000 0.484 32 G N 0.300 109.182 108.800 0.137 0.000 2.175 32 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 32 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 32 G C 0.210 175.062 174.900 -0.080 0.000 0.982 32 G CA -0.033 45.048 45.100 -0.032 0.000 0.641 32 G HN 0.080 nan 8.290 nan 0.000 0.527 33 V N 2.056 122.043 119.914 0.122 0.000 2.488 33 V HA 0.531 4.651 4.120 -0.000 0.000 0.277 33 V C 1.091 177.207 176.094 0.037 0.000 1.046 33 V CA -0.315 62.056 62.300 0.118 0.000 0.986 33 V CB 1.376 33.276 31.823 0.128 0.000 0.989 33 V HN 0.335 nan 8.190 nan 0.000 0.475 34 L N 4.238 125.471 121.223 0.015 0.000 2.399 34 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 34 L C 0.928 177.815 176.870 0.029 0.000 1.089 34 L CA -0.206 54.636 54.840 0.003 0.000 0.802 34 L CB 0.676 42.722 42.059 -0.020 0.000 1.180 34 L HN 0.677 nan 8.230 nan 0.000 0.454 35 N N 0.808 119.520 118.700 0.020 0.000 2.453 35 N HA -0.079 4.661 4.740 -0.000 0.000 0.253 35 N C -0.597 174.932 175.510 0.031 0.000 1.252 35 N CA -0.335 52.732 53.050 0.028 0.000 0.917 35 N CB 0.507 39.002 38.487 0.012 0.000 1.117 35 N HN 0.584 nan 8.380 nan 0.000 0.442 36 D N 1.160 121.586 120.400 0.042 0.000 2.720 36 D HA -0.211 4.429 4.640 -0.000 0.000 0.229 36 D C -0.307 176.018 176.300 0.042 0.000 1.198 36 D CA 1.054 55.078 54.000 0.039 0.000 0.639 36 D CB -0.639 40.170 40.800 0.015 0.000 1.003 36 D HN 0.670 nan 8.370 nan 0.000 0.411 37 D N -1.436 119.000 120.400 0.059 0.000 2.186 37 D HA 0.151 4.791 4.640 -0.000 0.000 0.316 37 D C 0.641 176.992 176.300 0.084 0.000 1.071 37 D CA -0.271 53.766 54.000 0.061 0.000 0.869 37 D CB 0.510 41.340 40.800 0.050 0.000 1.623 37 D HN 0.241 nan 8.370 nan 0.000 0.531 38 I N 1.158 121.788 120.570 0.099 0.000 2.710 38 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 38 I C 0.815 177.001 176.117 0.115 0.000 1.181 38 I CA 0.441 61.810 61.300 0.115 0.000 1.430 38 I CB 1.308 39.376 38.000 0.114 0.000 1.367 38 I HN -0.049 nan 8.210 nan 0.000 0.577 39 S N 2.216 117.984 115.700 0.114 0.000 2.589 39 S HA 0.144 4.613 4.470 -0.000 0.000 0.235 39 S C 0.048 174.683 174.600 0.058 0.000 1.051 39 S CA -0.093 58.156 58.200 0.082 0.000 0.978 39 S CB 0.449 63.680 63.200 0.053 0.000 0.929 39 S HN 0.841 nan 8.310 nan 0.000 0.523 40 S N 1.202 116.963 115.700 0.103 0.000 2.588 40 S HA 0.828 5.298 4.470 -0.000 0.000 0.269 40 S C -1.496 173.281 174.600 0.294 0.000 1.157 40 S CA -1.016 57.234 58.200 0.083 0.000 0.824 40 S CB 1.629 64.722 63.200 -0.179 0.000 1.126 40 S HN 0.483 nan 8.310 nan 0.000 0.464 41 L N -1.631 119.810 121.223 0.364 0.000 2.612 41 L HA 0.732 5.072 4.340 -0.000 0.000 0.256 41 L C -1.328 175.761 176.870 0.365 0.000 0.949 41 L CA -1.212 53.869 54.840 0.401 0.000 0.867 41 L CB 1.851 44.015 42.059 0.174 0.000 1.417 41 L HN 0.747 nan 8.230 nan 0.000 0.414 42 R N 2.584 123.240 120.500 0.259 0.000 2.407 42 R HA 0.748 5.088 4.340 -0.000 0.000 0.303 42 R C -1.052 175.265 176.300 0.028 0.000 0.981 42 R CA -0.799 55.333 56.100 0.054 0.000 0.905 42 R CB 2.019 32.302 30.300 -0.028 0.000 1.099 42 R HN 0.485 nan 8.270 nan 0.000 0.459 43 I N 2.517 123.094 120.570 0.012 0.000 2.410 43 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 43 I C 0.172 176.312 176.117 0.038 0.000 1.009 43 I CA -0.510 60.805 61.300 0.026 0.000 1.111 43 I CB 1.672 39.695 38.000 0.037 0.000 1.262 43 I HN 0.547 nan 8.210 nan 0.000 0.443 44 T N 5.970 120.560 114.554 0.061 0.000 2.919 44 T HA 0.157 4.507 4.350 -0.000 0.000 0.302 44 T C 0.483 175.302 174.700 0.200 0.000 1.031 44 T CA -0.311 61.853 62.100 0.106 0.000 1.127 44 T CB 0.384 69.309 68.868 0.094 0.000 0.952 44 T HN 0.425 nan 8.240 nan 0.000 0.540 45 Q N 1.061 120.927 119.800 0.111 0.000 2.310 45 Q HA 0.299 4.638 4.340 -0.000 0.000 0.315 45 Q C 1.396 177.406 176.000 0.017 0.000 1.081 45 Q CA 1.064 56.899 55.803 0.054 0.000 0.981 45 Q CB 0.074 28.823 28.738 0.018 0.000 1.184 45 Q HN 1.075 nan 8.270 nan 0.000 0.389 46 G N 1.186 109.914 108.800 -0.120 0.000 2.179 46 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 46 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 46 G C -0.686 173.778 174.900 -0.726 0.000 0.990 46 G CA -0.350 44.501 45.100 -0.414 0.000 0.646 46 G HN 0.530 nan 8.290 nan 0.000 0.517 47 Y N -0.205 120.086 120.300 -0.014 0.000 2.605 47 Y HA 0.770 5.320 4.550 -0.000 0.000 0.343 47 Y C 0.331 176.220 175.900 -0.018 0.000 1.036 47 Y CA -0.956 57.136 58.100 -0.012 0.000 1.065 47 Y CB 1.550 40.005 38.460 -0.009 0.000 1.288 47 Y HN 0.167 nan 8.280 nan 0.000 0.481 48 Q N 0.680 120.568 119.800 0.148 0.000 2.379 48 Q HA 0.817 5.157 4.340 -0.000 0.000 0.278 48 Q C -1.566 174.463 176.000 0.048 0.000 1.068 48 Q CA -1.279 54.559 55.803 0.058 0.000 0.816 48 Q CB 3.011 31.756 28.738 0.013 0.000 1.387 48 Q HN 0.745 nan 8.270 nan 0.000 0.413 49 A N 2.669 125.490 122.820 0.001 0.000 2.304 49 A HA 0.664 4.984 4.320 -0.000 0.000 0.314 49 A C -0.734 176.801 177.584 -0.080 0.000 1.187 49 A CA -0.566 51.462 52.037 -0.016 0.000 0.810 49 A CB 0.418 19.403 19.000 -0.025 0.000 1.183 49 A HN 0.693 nan 8.150 nan 0.000 0.487 50 I N 3.818 124.346 120.570 -0.069 0.000 2.312 50 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 50 I C -0.531 175.428 176.117 -0.265 0.000 1.008 50 I CA -0.141 61.030 61.300 -0.214 0.000 1.226 50 I CB 0.979 38.868 38.000 -0.184 0.000 1.371 50 I HN 0.497 nan 8.210 nan 0.000 0.468 51 L N 6.848 127.828 121.223 -0.406 0.000 2.325 51 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 51 L C -0.999 175.712 176.870 -0.265 0.000 1.054 51 L CA -0.677 54.013 54.840 -0.249 0.000 0.804 51 L CB 0.831 42.670 42.059 -0.365 0.000 1.200 51 L HN 0.412 nan 8.230 nan 0.000 0.436 52 Y N 0.497 121.002 120.300 0.341 0.000 2.446 52 Y HA 0.238 4.787 4.550 -0.000 0.000 0.345 52 Y C 0.848 176.991 175.900 0.404 0.000 0.984 52 Y CA -0.720 57.627 58.100 0.411 0.000 1.058 52 Y CB 1.792 40.424 38.460 0.286 0.000 1.220 52 Y HN 0.493 nan 8.280 nan 0.000 0.455 53 Q N 0.716 120.766 119.800 0.417 0.000 2.119 53 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 53 Q C -0.417 175.648 176.000 0.109 0.000 0.972 53 Q CA 1.303 57.164 55.803 0.096 0.000 0.847 53 Q CB 0.119 28.799 28.738 -0.096 0.000 0.903 53 Q HN 0.726 nan 8.270 nan 0.000 0.433 54 D N 0.348 120.832 120.400 0.141 0.000 2.384 54 D HA 0.142 4.782 4.640 -0.000 0.000 0.250 54 D C -0.374 175.929 176.300 0.004 0.000 1.029 54 D CA -0.569 53.464 54.000 0.054 0.000 0.990 54 D CB 0.815 41.629 40.800 0.025 0.000 1.175 54 D HN -0.125 nan 8.370 nan 0.000 0.532 55 D N -0.163 120.198 120.400 -0.066 0.000 2.363 55 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 55 D C 0.286 176.397 176.300 -0.316 0.000 1.236 55 D CA 0.143 54.042 54.000 -0.168 0.000 0.927 55 D CB 0.323 41.047 40.800 -0.128 0.000 1.150 55 D HN 0.225 nan 8.370 nan 0.000 0.458 56 N N 1.612 119.961 118.700 -0.585 0.000 2.721 56 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 56 N C -0.151 174.876 175.510 -0.805 0.000 1.072 56 N CA 0.985 53.544 53.050 -0.820 0.000 0.710 56 N CB -1.561 36.729 38.487 -0.328 0.000 0.993 56 N HN 0.555 nan 8.380 nan 0.000 0.547 57 F N -3.448 116.284 119.950 -0.364 0.000 3.074 57 F HA -0.230 4.297 4.527 -0.000 0.000 0.287 57 F C 1.271 176.740 175.800 -0.551 0.000 0.932 57 F CA 0.595 58.001 58.000 -0.990 0.000 0.995 57 F CB -1.787 36.589 39.000 -1.040 0.000 0.966 57 F HN 0.265 nan 8.300 nan 0.000 0.721 58 G N -0.417 108.319 108.800 -0.107 0.000 2.552 58 G HA2 0.792 4.752 3.960 -0.000 0.000 0.324 58 G HA3 0.792 4.752 3.960 -0.000 0.000 0.324 58 G C 0.353 175.362 174.900 0.182 0.000 1.217 58 G CA 0.090 45.221 45.100 0.053 0.000 0.989 58 G HN 1.224 nan 8.290 nan 0.000 0.490 59 G N -1.087 107.806 108.800 0.156 0.000 2.693 59 G HA2 0.347 4.307 3.960 -0.000 0.000 0.226 59 G HA3 0.347 4.307 3.960 -0.000 0.000 0.226 59 G C 0.531 175.567 174.900 0.228 0.000 1.354 59 G CA 0.075 45.266 45.100 0.151 0.000 0.873 59 G HN 2.098 nan 8.290 nan 0.000 0.562 60 A N -0.296 122.625 122.820 0.169 0.000 2.466 60 A HA 0.708 5.028 4.320 -0.000 0.000 0.238 60 A C 1.026 178.857 177.584 0.411 0.000 1.074 60 A CA 1.536 53.705 52.037 0.219 0.000 0.774 60 A CB 0.094 19.161 19.000 0.112 0.000 1.015 60 A HN 2.533 nan 8.150 nan 0.000 0.498 61 S N -0.260 115.664 115.700 0.373 0.000 2.627 61 S HA 0.844 5.314 4.470 -0.000 0.000 0.283 61 S C -0.510 174.106 174.600 0.026 0.000 1.127 61 S CA -0.105 58.196 58.200 0.168 0.000 0.863 61 S CB 1.920 64.999 63.200 -0.202 0.000 1.121 61 S HN 1.401 nan 8.310 nan 0.000 0.479 62 T N 0.334 114.622 114.554 -0.443 0.000 2.932 62 T HA 0.573 4.923 4.350 -0.000 0.000 0.318 62 T C -1.843 172.577 174.700 -0.468 0.000 1.265 62 T CA -0.466 61.340 62.100 -0.491 0.000 1.036 62 T CB 1.441 69.754 68.868 -0.924 0.000 1.209 62 T HN 0.763 nan 8.240 nan 0.000 0.484 63 V N 5.527 125.264 119.914 -0.296 0.000 2.384 63 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 63 V C -0.322 175.660 176.094 -0.187 0.000 1.020 63 V CA -0.926 61.243 62.300 -0.218 0.000 0.850 63 V CB 1.380 33.123 31.823 -0.133 0.000 0.987 63 V HN 0.695 nan 8.190 nan 0.000 0.436 64 I N 4.304 124.774 120.570 -0.166 0.000 2.312 64 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 64 I C 0.857 176.940 176.117 -0.057 0.000 1.008 64 I CA 0.145 61.376 61.300 -0.115 0.000 1.226 64 I CB 0.731 38.664 38.000 -0.111 0.000 1.371 64 I HN 0.673 nan 8.210 nan 0.000 0.468 65 N N 3.225 121.900 118.700 -0.041 0.000 2.254 65 N HA 0.050 4.790 4.740 -0.000 0.000 0.190 65 N C -0.052 175.456 175.510 -0.003 0.000 1.107 65 N CA -0.058 52.981 53.050 -0.019 0.000 0.869 65 N CB 0.606 39.078 38.487 -0.025 0.000 0.983 65 N HN 0.722 nan 8.380 nan 0.000 0.487 66 S N -0.642 115.059 115.700 0.001 0.000 2.615 66 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 66 S C -1.773 172.846 174.600 0.032 0.000 1.161 66 S CA -1.119 57.090 58.200 0.014 0.000 0.817 66 S CB 1.518 64.723 63.200 0.009 0.000 1.131 66 S HN -0.155 nan 8.310 nan 0.000 0.467 67 D N 2.324 122.748 120.400 0.040 0.000 2.583 67 D HA 0.133 4.773 4.640 -0.000 0.000 0.232 67 D C -0.391 176.006 176.300 0.162 0.000 1.128 67 D CA 1.000 55.058 54.000 0.097 0.000 0.859 67 D CB -0.056 40.760 40.800 0.028 0.000 1.169 67 D HN 0.508 nan 8.370 nan 0.000 0.481 68 N N 0.691 119.520 118.700 0.214 0.000 2.483 68 N HA 0.017 4.757 4.740 -0.000 0.000 0.267 68 N C 0.460 176.021 175.510 0.084 0.000 0.998 68 N CA -0.380 52.743 53.050 0.123 0.000 0.918 68 N CB 1.213 39.732 38.487 0.054 0.000 1.215 68 N HN 0.180 nan 8.380 nan 0.000 0.500 69 S N 1.545 117.214 115.700 -0.053 0.000 2.522 69 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 69 S C 0.717 175.123 174.600 -0.322 0.000 0.986 69 S CA -0.124 57.799 58.200 -0.462 0.000 0.929 69 S CB -0.191 62.786 63.200 -0.372 0.000 0.769 69 S HN 0.535 nan 8.310 nan 0.000 0.529 70 c N 1.274 119.793 118.600 -0.134 0.000 3.072 70 c HA 0.373 4.943 4.570 -0.000 0.000 0.400 70 c C -0.456 173.630 174.090 -0.006 0.000 1.075 70 c CA -1.135 55.148 56.329 -0.076 0.000 1.272 70 c CB -0.364 42.099 42.510 -0.078 0.000 1.670 70 c HN 0.627 nan 8.230 nan 0.000 0.516 71 L N 5.770 127.013 121.223 0.033 0.000 2.483 71 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 71 L C 1.214 178.145 176.870 0.102 0.000 1.213 71 L CA 0.464 55.359 54.840 0.093 0.000 0.843 71 L CB 0.430 42.583 42.059 0.156 0.000 1.107 71 L HN 0.823 nan 8.230 nan 0.000 0.487 72 N N 0.185 118.971 118.700 0.143 0.000 2.322 72 N HA 0.062 4.802 4.740 -0.000 0.000 0.270 72 N C 0.521 176.091 175.510 0.100 0.000 1.286 72 N CA -0.449 52.670 53.050 0.115 0.000 0.948 72 N CB 0.413 38.977 38.487 0.127 0.000 1.164 72 N HN 0.499 nan 8.380 nan 0.000 0.551 73 T N -0.395 114.192 114.554 0.055 0.000 2.737 73 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 73 T C 1.710 176.395 174.700 -0.025 0.000 1.040 73 T CA 1.915 64.024 62.100 0.016 0.000 1.142 73 T CB -0.560 68.310 68.868 0.003 0.000 0.861 73 T HN 0.594 nan 8.240 nan 0.000 0.456 74 T N -0.207 114.325 114.554 -0.037 0.000 2.904 74 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 74 T C 1.253 175.680 174.700 -0.456 0.000 1.059 74 T CA 0.827 62.791 62.100 -0.228 0.000 1.137 74 T CB -0.210 68.525 68.868 -0.222 0.000 0.879 74 T HN 0.589 nan 8.240 nan 0.000 0.467 75 W N 0.954 122.260 121.300 0.009 0.000 2.993 75 W HA 0.391 5.051 4.660 -0.000 0.000 0.290 75 W C 0.700 177.228 176.519 0.015 0.000 1.203 75 W CA -0.944 56.408 57.345 0.012 0.000 1.582 75 W CB -0.072 29.393 29.460 0.009 0.000 1.033 75 W HN 0.006 nan 8.180 nan 0.000 0.594 76 N N 1.608 120.409 118.700 0.168 0.000 2.483 76 N HA -0.027 4.713 4.740 -0.000 0.000 0.264 76 N C -0.058 175.495 175.510 0.070 0.000 1.197 76 N CA 0.985 54.104 53.050 0.114 0.000 0.927 76 N CB 0.181 38.711 38.487 0.072 0.000 1.065 76 N HN -0.045 nan 8.380 nan 0.000 0.461 77 D N 1.764 122.211 120.400 0.079 0.000 2.772 77 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 77 D C -0.153 176.169 176.300 0.037 0.000 1.143 77 D CA 0.661 54.694 54.000 0.054 0.000 0.700 77 D CB -0.312 40.507 40.800 0.031 0.000 1.076 77 D HN 0.625 nan 8.370 nan 0.000 0.430 78 K N -1.279 119.157 120.400 0.060 0.000 2.562 78 K HA 0.151 4.471 4.320 -0.000 0.000 0.218 78 K C 0.342 176.991 176.600 0.081 0.000 1.374 78 K CA -0.036 56.259 56.287 0.013 0.000 0.996 78 K CB 1.213 33.646 32.500 -0.113 0.000 1.127 78 K HN 0.057 nan 8.250 nan 0.000 0.603 79 V N 2.130 122.154 119.914 0.183 0.000 2.572 79 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 79 V C 1.055 177.246 176.094 0.162 0.000 1.039 79 V CA 0.635 63.083 62.300 0.247 0.000 1.055 79 V CB 1.384 33.366 31.823 0.265 0.000 0.969 79 V HN 0.179 nan 8.190 nan 0.000 0.482 80 S N 1.825 117.627 115.700 0.170 0.000 2.589 80 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 80 S C 0.328 174.976 174.600 0.081 0.000 1.051 80 S CA 0.251 58.509 58.200 0.097 0.000 0.978 80 S CB 0.543 63.774 63.200 0.052 0.000 0.929 80 S HN 0.937 nan 8.310 nan 0.000 0.523 81 S N 0.572 116.375 115.700 0.171 0.000 2.547 81 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 81 S C -1.380 173.497 174.600 0.461 0.000 1.150 81 S CA -0.875 57.427 58.200 0.170 0.000 0.850 81 S CB 1.330 64.391 63.200 -0.231 0.000 1.118 81 S HN 0.166 nan 8.310 nan 0.000 0.461 82 I N 0.807 121.708 120.570 0.551 0.000 2.722 82 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 82 I C -0.460 176.016 176.117 0.599 0.000 1.161 82 I CA -0.689 60.927 61.300 0.527 0.000 1.032 82 I CB 2.527 40.678 38.000 0.251 0.000 1.244 82 I HN 0.631 nan 8.210 nan 0.000 0.421 83 R N 3.908 124.676 120.500 0.446 0.000 2.480 83 R HA 0.696 5.036 4.340 -0.000 0.000 0.306 83 R C -1.733 174.670 176.300 0.172 0.000 0.958 83 R CA -0.560 55.690 56.100 0.249 0.000 0.861 83 R CB 2.428 32.809 30.300 0.134 0.000 1.171 83 R HN 0.474 nan 8.270 nan 0.000 0.445 84 V N 6.988 127.005 119.914 0.172 0.000 2.459 84 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 84 V C -0.427 175.738 176.094 0.120 0.000 1.029 84 V CA -0.488 61.891 62.300 0.131 0.000 0.874 84 V CB 1.392 33.292 31.823 0.129 0.000 0.985 84 V HN 0.738 nan 8.190 nan 0.000 0.438 85 I N 4.229 124.873 120.570 0.124 0.000 3.074 85 I HA 0.964 5.134 4.170 -0.000 0.000 0.310 85 I C 0.070 176.290 176.117 0.172 0.000 1.153 85 I CA -1.120 60.252 61.300 0.119 0.000 0.993 85 I CB 1.995 40.029 38.000 0.056 0.000 1.237 85 I HN 0.711 nan 8.210 nan 0.000 0.443 86 A N 2.204 125.090 122.820 0.111 0.000 2.332 86 A HA 0.313 4.632 4.320 -0.000 0.000 0.258 86 A C 0.568 178.109 177.584 -0.071 0.000 1.087 86 A CA -0.161 51.855 52.037 -0.035 0.000 0.802 86 A CB 0.001 18.963 19.000 -0.063 0.000 1.042 86 A HN 0.930 nan 8.150 nan 0.000 0.489 87 N N 0.076 118.683 118.700 -0.155 0.000 2.322 87 N HA 0.231 4.971 4.740 -0.000 0.000 0.194 87 N C 0.930 176.391 175.510 -0.081 0.000 1.126 87 N CA 0.942 53.934 53.050 -0.096 0.000 0.845 87 N CB 0.283 38.709 38.487 -0.102 0.000 0.976 87 N HN 1.544 nan 8.380 nan 0.000 0.475 88 G N -0.214 108.535 108.800 -0.086 0.000 2.234 88 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 88 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 88 G C 0.298 175.158 174.900 -0.066 0.000 0.987 88 G CA 0.713 45.775 45.100 -0.063 0.000 0.625 88 G HN 0.835 nan 8.290 nan 0.000 0.532 89 T N -1.114 113.389 114.554 -0.086 0.000 2.900 89 T HA 0.557 4.907 4.350 -0.000 0.000 0.307 89 T C 0.318 174.974 174.700 -0.074 0.000 1.065 89 T CA 0.935 62.990 62.100 -0.075 0.000 1.105 89 T CB 2.236 71.054 68.868 -0.083 0.000 0.979 89 T HN 0.838 nan 8.240 nan 0.000 0.544 90 T N 0.000 114.521 114.554 -0.054 0.000 3.816 90 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 90 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 90 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 90 T HN 0.000 nan 8.240 nan 0.000 0.658