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_D 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 0.000 176.189 176.300 -0.185 0.000 2.045 1 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 1 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 2 V N -2.125 117.624 119.914 -0.276 0.000 3.645 2 V HA 0.480 4.600 4.120 -0.000 0.000 0.275 2 V C 0.657 176.618 176.094 -0.221 0.000 1.356 2 V CA 0.448 62.525 62.300 -0.372 0.000 1.051 2 V CB 0.243 31.486 31.823 -0.966 0.000 0.828 2 V HN 0.455 nan 8.190 nan 0.000 0.441 3 I N 0.614 121.073 120.570 -0.184 0.000 2.569 3 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 3 I C -0.855 175.169 176.117 -0.156 0.000 1.088 3 I CA -0.224 60.998 61.300 -0.130 0.000 1.047 3 I CB 2.517 40.446 38.000 -0.118 0.000 1.237 3 I HN -0.051 nan 8.210 nan 0.000 0.421 4 T N 5.078 119.555 114.554 -0.128 0.000 2.841 4 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 4 T C -0.436 174.113 174.700 -0.252 0.000 0.991 4 T CA -0.569 61.380 62.100 -0.251 0.000 0.966 4 T CB 1.744 70.435 68.868 -0.295 0.000 0.962 4 T HN 0.379 nan 8.240 nan 0.000 0.438 5 V N 1.798 121.528 119.914 -0.307 0.000 2.427 5 V HA 0.727 4.847 4.120 -0.000 0.000 0.286 5 V C -1.324 174.609 176.094 -0.269 0.000 1.034 5 V CA -0.906 61.305 62.300 -0.149 0.000 0.893 5 V CB 0.339 32.120 31.823 -0.070 0.000 0.982 5 V HN 0.749 nan 8.190 nan 0.000 0.452 6 Y N 2.279 122.611 120.300 0.053 0.000 2.446 6 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 6 Y C 1.322 177.264 175.900 0.070 0.000 1.055 6 Y CA -0.797 57.337 58.100 0.056 0.000 1.101 6 Y CB 2.204 40.704 38.460 0.067 0.000 1.221 6 Y HN 0.699 nan 8.280 nan 0.000 0.460 7 K N 0.337 120.888 120.400 0.251 0.000 2.057 7 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 7 K C -0.517 176.167 176.600 0.140 0.000 1.050 7 K CA 1.370 57.770 56.287 0.188 0.000 0.935 7 K CB 0.131 32.752 32.500 0.203 0.000 0.715 7 K HN 0.701 nan 8.250 nan 0.000 0.439 8 D N -0.717 119.764 120.400 0.136 0.000 2.442 8 D HA 0.164 4.804 4.640 -0.000 0.000 0.254 8 D C -0.470 175.823 176.300 -0.012 0.000 1.069 8 D CA -0.629 53.404 54.000 0.055 0.000 1.017 8 D CB 1.311 42.132 40.800 0.035 0.000 1.172 8 D HN 0.078 nan 8.370 nan 0.000 0.561 9 c N -0.045 118.514 118.600 -0.068 0.000 2.649 9 c HA 0.150 4.720 4.570 -0.000 0.000 0.377 9 c C 1.157 175.080 174.090 -0.279 0.000 1.321 9 c CA -0.086 56.144 56.329 -0.166 0.000 2.368 9 c CB -0.907 41.531 42.510 -0.120 0.000 2.597 9 c HN 0.768 nan 8.230 nan 0.000 0.678 10 N N -0.236 118.159 118.700 -0.509 0.000 2.776 10 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 10 N C -0.828 174.316 175.510 -0.610 0.000 1.112 10 N CA 0.538 53.233 53.050 -0.593 0.000 0.733 10 N CB -1.542 36.794 38.487 -0.251 0.000 1.097 10 N HN 0.878 nan 8.380 nan 0.000 0.558 11 Y N -2.596 117.436 120.300 -0.447 0.000 3.168 11 Y HA -0.290 4.260 4.550 -0.000 0.000 0.207 11 Y C 0.823 176.212 175.900 -0.852 0.000 1.280 11 Y CA 0.843 58.248 58.100 -1.157 0.000 1.235 11 Y CB -2.591 35.255 38.460 -1.024 0.000 1.370 11 Y HN 0.369 nan 8.280 nan 0.000 0.537 12 T N -2.245 112.155 114.554 -0.255 0.000 2.864 12 T HA 0.896 5.246 4.350 -0.000 0.000 0.289 12 T C 0.432 175.231 174.700 0.165 0.000 1.082 12 T CA -0.335 61.768 62.100 0.005 0.000 1.009 12 T CB 2.262 71.120 68.868 -0.017 0.000 1.234 12 T HN 1.695 nan 8.240 nan 0.000 0.526 13 G N 0.450 109.348 108.800 0.163 0.000 2.756 13 G HA2 0.070 4.030 3.960 -0.000 0.000 0.678 13 G HA3 0.070 4.030 3.960 -0.000 0.000 0.678 13 G C -0.585 174.448 174.900 0.223 0.000 1.349 13 G CA -0.583 44.628 45.100 0.185 0.000 0.847 13 G HN 1.262 nan 8.290 nan 0.000 0.548 14 F N 1.694 121.694 119.950 0.084 0.000 2.623 14 F HA 0.420 4.947 4.527 -0.000 0.000 0.383 14 F C 1.228 177.036 175.800 0.014 0.000 1.077 14 F CA 0.999 59.026 58.000 0.045 0.000 1.268 14 F CB 0.481 39.495 39.000 0.023 0.000 1.053 14 F HN 1.133 nan 8.300 nan 0.000 0.571 15 S N 4.139 119.390 115.700 -0.747 0.000 2.600 15 S HA 0.923 5.393 4.470 -0.000 0.000 0.300 15 S C -0.409 173.774 174.600 -0.696 0.000 1.087 15 S CA -0.359 57.453 58.200 -0.647 0.000 0.965 15 S CB 1.782 64.533 63.200 -0.748 0.000 1.089 15 S HN 1.067 nan 8.310 nan 0.000 0.496 16 G N -0.329 108.214 108.800 -0.429 0.000 2.617 16 G HA2 0.635 4.594 3.960 -0.000 0.000 0.306 16 G HA3 0.635 4.594 3.960 -0.000 0.000 0.306 16 G C -0.309 174.427 174.900 -0.273 0.000 1.360 16 G CA -0.735 44.207 45.100 -0.263 0.000 0.983 16 G HN 1.017 nan 8.290 nan 0.000 0.496 17 G N 0.589 109.261 108.800 -0.213 0.000 2.332 17 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 17 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 17 G C -0.299 174.490 174.900 -0.185 0.000 1.123 17 G CA -0.464 44.519 45.100 -0.195 0.000 0.873 17 G HN 0.633 nan 8.290 nan 0.000 0.460 18 L N 1.561 122.641 121.223 -0.238 0.000 2.333 18 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 18 L C 0.648 177.449 176.870 -0.114 0.000 1.010 18 L CA -0.987 53.678 54.840 -0.291 0.000 0.818 18 L CB 2.490 44.189 42.059 -0.601 0.000 1.306 18 L HN 0.690 nan 8.230 nan 0.000 0.430 19 T N -2.350 112.246 114.554 0.070 0.000 2.883 19 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 19 T C 0.078 174.842 174.700 0.108 0.000 1.041 19 T CA -0.887 61.222 62.100 0.015 0.000 1.007 19 T CB 1.314 70.199 68.868 0.028 0.000 1.220 19 T HN 0.183 nan 8.240 nan 0.000 0.552 20 I N 2.007 122.601 120.570 0.040 0.000 2.826 20 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 20 I C 1.332 177.511 176.117 0.103 0.000 1.213 20 I CA 1.446 62.802 61.300 0.093 0.000 1.436 20 I CB -0.514 37.545 38.000 0.098 0.000 1.348 20 I HN 1.238 nan 8.210 nan 0.000 0.570 21 G N 6.735 115.598 108.800 0.106 0.000 2.357 21 G HA2 0.027 3.987 3.960 -0.000 0.000 0.289 21 G HA3 0.027 3.987 3.960 -0.000 0.000 0.289 21 G C -1.667 173.241 174.900 0.014 0.000 1.302 21 G CA -0.823 44.283 45.100 0.009 0.000 0.936 21 G HN 0.448 nan 8.290 nan 0.000 0.513 22 D N -0.025 120.297 120.400 -0.129 0.000 2.192 22 D HA 0.577 5.216 4.640 -0.000 0.000 0.246 22 D C -1.150 175.127 176.300 -0.037 0.000 1.042 22 D CA 0.179 54.153 54.000 -0.043 0.000 0.847 22 D CB 1.566 42.279 40.800 -0.145 0.000 1.186 22 D HN 0.300 nan 8.370 nan 0.000 0.461 23 Y N 1.535 122.061 120.300 0.377 0.000 2.526 23 Y HA 0.154 4.704 4.550 -0.000 0.000 0.328 23 Y C 0.921 176.965 175.900 0.240 0.000 0.995 23 Y CA -0.911 57.352 58.100 0.273 0.000 1.304 23 Y CB 0.633 39.201 38.460 0.180 0.000 1.096 23 Y HN 0.273 nan 8.280 nan 0.000 0.499 24 N N 1.405 120.197 118.700 0.154 0.000 2.364 24 N HA 0.184 4.924 4.740 -0.000 0.000 0.264 24 N C 0.964 176.469 175.510 -0.008 0.000 1.263 24 N CA -0.785 52.175 53.050 -0.151 0.000 0.959 24 N CB 1.212 39.539 38.487 -0.267 0.000 1.204 24 N HN 0.541 nan 8.380 nan 0.000 0.550 25 L N -0.287 120.902 121.223 -0.056 0.000 2.012 25 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 25 L C 2.621 179.505 176.870 0.023 0.000 1.073 25 L CA 2.011 56.852 54.840 0.001 0.000 0.748 25 L CB -0.909 41.137 42.059 -0.022 0.000 0.891 25 L HN 0.874 nan 8.230 nan 0.000 0.431 26 A N -0.164 122.657 122.820 0.002 0.000 1.917 26 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 26 A C 2.375 179.987 177.584 0.046 0.000 1.182 26 A CA 2.095 54.140 52.037 0.013 0.000 0.633 26 A CB -0.652 18.346 19.000 -0.003 0.000 0.819 26 A HN 0.464 nan 8.150 nan 0.000 0.448 27 R N -0.584 119.958 120.500 0.069 0.000 2.092 27 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 27 R C 1.994 178.416 176.300 0.204 0.000 1.119 27 R CA 1.135 57.307 56.100 0.120 0.000 0.970 27 R CB -0.329 30.028 30.300 0.095 0.000 0.864 27 R HN 0.552 nan 8.270 nan 0.000 0.440 28 L N 0.685 122.028 121.223 0.201 0.000 2.083 28 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 28 L C 1.815 178.755 176.870 0.115 0.000 1.083 28 L CA 1.131 56.072 54.840 0.168 0.000 0.752 28 L CB -0.491 41.645 42.059 0.128 0.000 0.899 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 N N -0.222 118.526 118.700 0.080 0.000 2.223 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 29 N C 2.028 177.570 175.510 0.053 0.000 1.016 29 N CA 1.499 54.576 53.050 0.045 0.000 0.863 29 N CB -0.279 38.221 38.487 0.021 0.000 0.983 29 N HN 0.342 nan 8.380 nan 0.000 0.429 30 S N -0.340 115.404 115.700 0.073 0.000 2.507 30 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 30 S C 1.533 176.189 174.600 0.095 0.000 0.988 30 S CA 0.586 58.829 58.200 0.071 0.000 0.944 30 S CB -0.284 62.959 63.200 0.072 0.000 0.762 30 S HN 0.281 nan 8.310 nan 0.000 0.526 31 L N 0.276 121.574 121.223 0.124 0.000 2.640 31 L HA 0.410 4.750 4.340 -0.000 0.000 0.230 31 L C 1.802 178.832 176.870 0.266 0.000 1.123 31 L CA 0.308 55.245 54.840 0.162 0.000 0.900 31 L CB -0.142 42.000 42.059 0.139 0.000 1.146 31 L HN 0.543 nan 8.230 nan 0.000 0.484 32 G N 0.323 109.210 108.800 0.145 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 0.201 175.055 174.900 -0.076 0.000 0.982 32 G CA -0.034 45.045 45.100 -0.036 0.000 0.641 32 G HN 0.079 nan 8.290 nan 0.000 0.527 33 V N 2.138 122.135 119.914 0.138 0.000 2.432 33 V HA 0.518 4.638 4.120 -0.000 0.000 0.271 33 V C 1.127 177.248 176.094 0.046 0.000 1.046 33 V CA -0.337 62.042 62.300 0.133 0.000 0.945 33 V CB 1.343 33.248 31.823 0.137 0.000 0.992 33 V HN 0.336 nan 8.190 nan 0.000 0.471 34 L N 4.210 125.446 121.223 0.022 0.000 2.421 34 L HA 0.386 4.726 4.340 -0.000 0.000 0.263 34 L C 0.937 177.827 176.870 0.033 0.000 1.122 34 L CA -0.195 54.649 54.840 0.007 0.000 0.804 34 L CB 0.631 42.680 42.059 -0.016 0.000 1.150 34 L HN 0.681 nan 8.230 nan 0.000 0.457 35 N N 0.814 119.528 118.700 0.024 0.000 2.482 35 N HA -0.070 4.670 4.740 -0.000 0.000 0.260 35 N C -0.633 174.898 175.510 0.035 0.000 1.236 35 N CA -0.365 52.705 53.050 0.032 0.000 0.938 35 N CB 0.544 39.041 38.487 0.017 0.000 1.128 35 N HN 0.575 nan 8.380 nan 0.000 0.448 36 D N 1.278 121.706 120.400 0.047 0.000 2.740 36 D HA -0.208 4.431 4.640 -0.000 0.000 0.231 36 D C -0.326 176.001 176.300 0.044 0.000 1.194 36 D CA 1.047 55.073 54.000 0.043 0.000 0.673 36 D CB -0.643 40.168 40.800 0.019 0.000 0.995 36 D HN 0.689 nan 8.370 nan 0.000 0.411 37 D N -1.408 119.029 120.400 0.062 0.000 2.186 37 D HA 0.144 4.784 4.640 -0.000 0.000 0.316 37 D C 0.609 176.961 176.300 0.085 0.000 1.071 37 D CA -0.265 53.773 54.000 0.063 0.000 0.869 37 D CB 0.483 41.315 40.800 0.053 0.000 1.623 37 D HN 0.249 nan 8.370 nan 0.000 0.531 38 I N 1.217 121.847 120.570 0.100 0.000 2.710 38 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 38 I C 0.825 177.010 176.117 0.113 0.000 1.181 38 I CA 0.447 61.815 61.300 0.114 0.000 1.430 38 I CB 1.300 39.368 38.000 0.113 0.000 1.367 38 I HN -0.051 nan 8.210 nan 0.000 0.577 39 S N 2.327 118.093 115.700 0.110 0.000 2.589 39 S HA 0.149 4.618 4.470 -0.000 0.000 0.235 39 S C 0.045 174.675 174.600 0.050 0.000 1.051 39 S CA -0.089 58.156 58.200 0.076 0.000 0.978 39 S CB 0.415 63.644 63.200 0.048 0.000 0.929 39 S HN 0.841 nan 8.310 nan 0.000 0.523 40 S N 1.201 116.957 115.700 0.093 0.000 2.588 40 S HA 0.810 5.280 4.470 -0.000 0.000 0.269 40 S C -1.498 173.273 174.600 0.285 0.000 1.157 40 S CA -1.036 57.204 58.200 0.067 0.000 0.824 40 S CB 1.572 64.643 63.200 -0.215 0.000 1.126 40 S HN 0.468 nan 8.310 nan 0.000 0.464 41 L N -1.512 119.923 121.223 0.355 0.000 2.612 41 L HA 0.736 5.076 4.340 -0.000 0.000 0.256 41 L C -1.327 175.770 176.870 0.379 0.000 0.949 41 L CA -1.203 53.876 54.840 0.399 0.000 0.867 41 L CB 1.885 44.046 42.059 0.170 0.000 1.417 41 L HN 0.749 nan 8.230 nan 0.000 0.414 42 R N 2.700 123.363 120.500 0.272 0.000 2.407 42 R HA 0.737 5.077 4.340 -0.000 0.000 0.303 42 R C -1.035 175.285 176.300 0.032 0.000 0.981 42 R CA -0.788 55.350 56.100 0.064 0.000 0.905 42 R CB 2.008 32.296 30.300 -0.020 0.000 1.099 42 R HN 0.483 nan 8.270 nan 0.000 0.459 43 I N 2.555 123.135 120.570 0.016 0.000 2.410 43 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 43 I C 0.227 176.368 176.117 0.040 0.000 1.009 43 I CA -0.506 60.810 61.300 0.027 0.000 1.111 43 I CB 1.661 39.684 38.000 0.038 0.000 1.262 43 I HN 0.542 nan 8.210 nan 0.000 0.443 44 T N 6.065 120.657 114.554 0.063 0.000 2.901 44 T HA 0.151 4.501 4.350 -0.000 0.000 0.301 44 T C 0.476 175.301 174.700 0.209 0.000 1.012 44 T CA -0.309 61.858 62.100 0.110 0.000 1.135 44 T CB 0.353 69.277 68.868 0.094 0.000 0.936 44 T HN 0.425 nan 8.240 nan 0.000 0.539 45 Q N 1.147 121.015 119.800 0.114 0.000 2.304 45 Q HA 0.283 4.623 4.340 -0.000 0.000 0.315 45 Q C 1.393 177.402 176.000 0.013 0.000 1.075 45 Q CA 1.086 56.921 55.803 0.054 0.000 0.988 45 Q CB 0.052 28.801 28.738 0.018 0.000 1.146 45 Q HN 1.077 nan 8.270 nan 0.000 0.383 46 G N 1.278 110.003 108.800 -0.125 0.000 2.195 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 46 G C -0.671 173.791 174.900 -0.729 0.000 0.990 46 G CA -0.356 44.488 45.100 -0.427 0.000 0.639 46 G HN 0.536 nan 8.290 nan 0.000 0.514 47 Y N -0.076 120.215 120.300 -0.015 0.000 2.634 47 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 47 Y C 0.348 176.236 175.900 -0.021 0.000 1.058 47 Y CA -0.982 57.110 58.100 -0.015 0.000 1.081 47 Y CB 1.504 39.958 38.460 -0.011 0.000 1.295 47 Y HN 0.183 nan 8.280 nan 0.000 0.487 48 Q N 0.661 120.546 119.800 0.143 0.000 2.379 48 Q HA 0.823 5.163 4.340 -0.000 0.000 0.278 48 Q C -1.585 174.440 176.000 0.042 0.000 1.068 48 Q CA -1.325 54.510 55.803 0.054 0.000 0.816 48 Q CB 3.035 31.777 28.738 0.008 0.000 1.387 48 Q HN 0.741 nan 8.270 nan 0.000 0.413 49 A N 2.449 125.266 122.820 -0.006 0.000 2.318 49 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 49 A C -0.787 176.743 177.584 -0.090 0.000 1.159 49 A CA -0.589 51.433 52.037 -0.023 0.000 0.799 49 A CB 0.615 19.596 19.000 -0.032 0.000 1.194 49 A HN 0.541 nan 8.150 nan 0.000 0.479 50 I N 3.919 124.439 120.570 -0.082 0.000 2.297 50 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 50 I C -0.209 175.731 176.117 -0.294 0.000 1.033 50 I CA -0.153 61.008 61.300 -0.232 0.000 1.253 50 I CB 0.448 38.325 38.000 -0.204 0.000 1.396 50 I HN 0.508 nan 8.210 nan 0.000 0.476 51 L N 7.096 128.061 121.223 -0.428 0.000 2.325 51 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 51 L C -0.872 175.816 176.870 -0.302 0.000 1.054 51 L CA -0.670 54.001 54.840 -0.283 0.000 0.804 51 L CB 0.778 42.594 42.059 -0.404 0.000 1.200 51 L HN 0.354 nan 8.230 nan 0.000 0.436 52 Y N 0.692 121.184 120.300 0.320 0.000 2.446 52 Y HA 0.234 4.784 4.550 -0.000 0.000 0.345 52 Y C 0.873 177.019 175.900 0.411 0.000 0.984 52 Y CA -0.711 57.630 58.100 0.403 0.000 1.058 52 Y CB 1.771 40.405 38.460 0.290 0.000 1.220 52 Y HN 0.496 nan 8.280 nan 0.000 0.455 53 Q N 0.761 120.830 119.800 0.448 0.000 2.119 53 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 53 Q C -0.418 175.657 176.000 0.125 0.000 0.972 53 Q CA 1.314 57.193 55.803 0.125 0.000 0.847 53 Q CB 0.122 28.818 28.738 -0.070 0.000 0.903 53 Q HN 0.727 nan 8.270 nan 0.000 0.433 54 D N 0.245 120.738 120.400 0.155 0.000 2.384 54 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 54 D C -0.381 175.925 176.300 0.010 0.000 1.029 54 D CA -0.583 53.455 54.000 0.062 0.000 0.990 54 D CB 0.851 41.667 40.800 0.028 0.000 1.175 54 D HN -0.131 nan 8.370 nan 0.000 0.532 55 D N -0.179 120.183 120.400 -0.063 0.000 2.363 55 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 55 D C 0.300 176.408 176.300 -0.320 0.000 1.236 55 D CA 0.145 54.045 54.000 -0.166 0.000 0.927 55 D CB 0.328 41.053 40.800 -0.127 0.000 1.150 55 D HN 0.223 nan 8.370 nan 0.000 0.458 56 N N 1.504 119.850 118.700 -0.590 0.000 2.710 56 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 56 N C -0.148 174.866 175.510 -0.826 0.000 1.059 56 N CA 0.987 53.538 53.050 -0.832 0.000 0.720 56 N CB -1.567 36.713 38.487 -0.344 0.000 0.983 56 N HN 0.552 nan 8.380 nan 0.000 0.544 57 F N -3.412 116.319 119.950 -0.365 0.000 3.074 57 F HA -0.234 4.293 4.527 -0.000 0.000 0.287 57 F C 1.278 176.734 175.800 -0.573 0.000 0.932 57 F CA 0.583 57.984 58.000 -0.999 0.000 0.995 57 F CB -1.790 36.577 39.000 -1.054 0.000 0.966 57 F HN 0.260 nan 8.300 nan 0.000 0.721 58 G N -0.391 108.337 108.800 -0.119 0.000 2.552 58 G HA2 0.785 4.745 3.960 -0.000 0.000 0.324 58 G HA3 0.785 4.745 3.960 -0.000 0.000 0.324 58 G C 0.350 175.357 174.900 0.178 0.000 1.217 58 G CA 0.090 45.216 45.100 0.044 0.000 0.989 58 G HN 1.215 nan 8.290 nan 0.000 0.490 59 G N -1.041 107.852 108.800 0.156 0.000 2.698 59 G HA2 0.344 4.303 3.960 -0.000 0.000 0.233 59 G HA3 0.344 4.303 3.960 -0.000 0.000 0.233 59 G C 0.540 175.581 174.900 0.235 0.000 1.352 59 G CA 0.074 45.267 45.100 0.155 0.000 0.879 59 G HN 2.105 nan 8.290 nan 0.000 0.567 60 A N -0.274 122.653 122.820 0.179 0.000 2.466 60 A HA 0.693 5.013 4.320 -0.000 0.000 0.238 60 A C 1.037 178.873 177.584 0.420 0.000 1.074 60 A CA 1.574 53.749 52.037 0.229 0.000 0.774 60 A CB 0.068 19.142 19.000 0.123 0.000 1.015 60 A HN 2.536 nan 8.150 nan 0.000 0.498 61 S N -0.143 115.779 115.700 0.370 0.000 2.661 61 S HA 0.859 5.329 4.470 -0.000 0.000 0.285 61 S C -0.492 174.119 174.600 0.018 0.000 1.138 61 S CA -0.091 58.203 58.200 0.156 0.000 0.855 61 S CB 1.942 65.022 63.200 -0.201 0.000 1.136 61 S HN 1.420 nan 8.310 nan 0.000 0.484 62 T N 0.286 114.575 114.554 -0.442 0.000 2.932 62 T HA 0.560 4.910 4.350 -0.000 0.000 0.318 62 T C -1.866 172.555 174.700 -0.465 0.000 1.265 62 T CA -0.469 61.342 62.100 -0.482 0.000 1.036 62 T CB 1.425 69.756 68.868 -0.895 0.000 1.209 62 T HN 0.776 nan 8.240 nan 0.000 0.484 63 V N 5.478 125.215 119.914 -0.294 0.000 2.398 63 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 63 V C -0.284 175.698 176.094 -0.188 0.000 1.026 63 V CA -0.929 61.240 62.300 -0.219 0.000 0.868 63 V CB 1.402 33.146 31.823 -0.133 0.000 0.982 63 V HN 0.692 nan 8.190 nan 0.000 0.443 64 I N 4.239 124.709 120.570 -0.167 0.000 2.312 64 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 64 I C 0.840 176.922 176.117 -0.058 0.000 1.008 64 I CA 0.167 61.398 61.300 -0.116 0.000 1.226 64 I CB 0.775 38.709 38.000 -0.111 0.000 1.371 64 I HN 0.683 nan 8.210 nan 0.000 0.468 65 N N 3.177 121.852 118.700 -0.042 0.000 2.299 65 N HA 0.046 4.786 4.740 -0.000 0.000 0.187 65 N C -0.031 175.477 175.510 -0.003 0.000 1.099 65 N CA -0.043 52.995 53.050 -0.020 0.000 0.867 65 N CB 0.623 39.094 38.487 -0.025 0.000 0.974 65 N HN 0.717 nan 8.380 nan 0.000 0.477 66 S N -0.617 115.083 115.700 0.001 0.000 2.615 66 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 66 S C -1.723 172.896 174.600 0.033 0.000 1.161 66 S CA -1.114 57.095 58.200 0.014 0.000 0.817 66 S CB 1.591 64.797 63.200 0.009 0.000 1.131 66 S HN -0.153 nan 8.310 nan 0.000 0.467 67 D N 2.309 122.734 120.400 0.041 0.000 2.583 67 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 67 D C -0.401 175.998 176.300 0.164 0.000 1.128 67 D CA 0.985 55.044 54.000 0.099 0.000 0.859 67 D CB -0.045 40.770 40.800 0.026 0.000 1.169 67 D HN 0.508 nan 8.370 nan 0.000 0.481 68 N N 0.648 119.480 118.700 0.220 0.000 2.483 68 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 68 N C 0.409 175.962 175.510 0.071 0.000 0.998 68 N CA -0.381 52.743 53.050 0.123 0.000 0.918 68 N CB 1.186 39.705 38.487 0.053 0.000 1.215 68 N HN 0.176 nan 8.380 nan 0.000 0.500 69 S N 1.451 117.114 115.700 -0.063 0.000 2.561 69 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 69 S C 0.708 175.108 174.600 -0.334 0.000 0.977 69 S CA -0.170 57.740 58.200 -0.484 0.000 0.926 69 S CB -0.228 62.755 63.200 -0.363 0.000 0.769 69 S HN 0.534 nan 8.310 nan 0.000 0.533 70 c N 1.266 119.781 118.600 -0.142 0.000 3.072 70 c HA 0.354 4.924 4.570 -0.000 0.000 0.400 70 c C -0.446 173.639 174.090 -0.008 0.000 1.075 70 c CA -1.123 55.157 56.329 -0.080 0.000 1.272 70 c CB -0.408 42.054 42.510 -0.080 0.000 1.670 70 c HN 0.627 nan 8.230 nan 0.000 0.516 71 L N 5.744 126.986 121.223 0.031 0.000 2.483 71 L HA 0.214 4.554 4.340 -0.000 0.000 0.276 71 L C 1.225 178.156 176.870 0.103 0.000 1.213 71 L CA 0.493 55.389 54.840 0.093 0.000 0.843 71 L CB 0.421 42.575 42.059 0.158 0.000 1.107 71 L HN 0.824 nan 8.230 nan 0.000 0.487 72 N N 0.225 119.012 118.700 0.145 0.000 2.322 72 N HA 0.063 4.803 4.740 -0.000 0.000 0.270 72 N C 0.527 176.095 175.510 0.097 0.000 1.286 72 N CA -0.448 52.671 53.050 0.114 0.000 0.948 72 N CB 0.402 38.965 38.487 0.128 0.000 1.164 72 N HN 0.498 nan 8.380 nan 0.000 0.551 73 T N -0.355 114.230 114.554 0.051 0.000 2.737 73 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 73 T C 1.716 176.396 174.700 -0.032 0.000 1.040 73 T CA 1.954 64.061 62.100 0.011 0.000 1.142 73 T CB -0.582 68.285 68.868 -0.001 0.000 0.861 73 T HN 0.597 nan 8.240 nan 0.000 0.456 74 T N -0.235 114.288 114.554 -0.051 0.000 2.904 74 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 74 T C 1.246 175.653 174.700 -0.490 0.000 1.059 74 T CA 0.832 62.782 62.100 -0.249 0.000 1.137 74 T CB -0.215 68.504 68.868 -0.248 0.000 0.879 74 T HN 0.590 nan 8.240 nan 0.000 0.467 75 W N 0.913 122.218 121.300 0.008 0.000 2.993 75 W HA 0.391 5.051 4.660 -0.000 0.000 0.290 75 W C 0.685 177.213 176.519 0.015 0.000 1.203 75 W CA -0.957 56.395 57.345 0.012 0.000 1.582 75 W CB -0.022 29.444 29.460 0.009 0.000 1.033 75 W HN 0.002 nan 8.180 nan 0.000 0.594 76 N N 1.591 120.390 118.700 0.165 0.000 2.483 76 N HA -0.020 4.720 4.740 -0.000 0.000 0.264 76 N C -0.033 175.519 175.510 0.069 0.000 1.197 76 N CA 0.971 54.089 53.050 0.113 0.000 0.927 76 N CB 0.198 38.727 38.487 0.071 0.000 1.065 76 N HN -0.044 nan 8.380 nan 0.000 0.461 77 D N 1.732 122.180 120.400 0.079 0.000 2.772 77 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 77 D C -0.142 176.181 176.300 0.039 0.000 1.143 77 D CA 0.655 54.688 54.000 0.055 0.000 0.700 77 D CB -0.318 40.501 40.800 0.031 0.000 1.076 77 D HN 0.625 nan 8.370 nan 0.000 0.430 78 K N -1.211 119.226 120.400 0.063 0.000 2.529 78 K HA 0.152 4.472 4.320 -0.000 0.000 0.215 78 K C 0.330 176.984 176.600 0.090 0.000 1.286 78 K CA -0.017 56.281 56.287 0.017 0.000 0.997 78 K CB 1.206 33.640 32.500 -0.111 0.000 1.063 78 K HN 0.055 nan 8.250 nan 0.000 0.590 79 V N 2.202 122.231 119.914 0.191 0.000 2.521 79 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 79 V C 1.071 177.267 176.094 0.170 0.000 1.034 79 V CA 0.619 63.072 62.300 0.255 0.000 1.045 79 V CB 1.320 33.302 31.823 0.265 0.000 0.974 79 V HN 0.167 nan 8.190 nan 0.000 0.480 80 S N 1.913 117.721 115.700 0.180 0.000 2.559 80 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 80 S C 0.374 175.031 174.600 0.095 0.000 1.030 80 S CA 0.266 58.530 58.200 0.107 0.000 0.956 80 S CB 0.500 63.737 63.200 0.061 0.000 0.900 80 S HN 0.944 nan 8.310 nan 0.000 0.510 81 S N 0.530 116.344 115.700 0.190 0.000 2.547 81 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 81 S C -1.387 173.503 174.600 0.483 0.000 1.150 81 S CA -0.884 57.438 58.200 0.202 0.000 0.850 81 S CB 1.316 64.416 63.200 -0.166 0.000 1.118 81 S HN 0.160 nan 8.310 nan 0.000 0.461 82 I N 0.656 121.568 120.570 0.570 0.000 2.722 82 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 82 I C -0.605 175.855 176.117 0.571 0.000 1.161 82 I CA -0.782 60.830 61.300 0.520 0.000 1.032 82 I CB 2.594 40.740 38.000 0.244 0.000 1.244 82 I HN 0.564 nan 8.210 nan 0.000 0.421 83 R N 3.821 124.565 120.500 0.406 0.000 2.480 83 R HA 0.701 5.041 4.340 -0.000 0.000 0.306 83 R C -1.427 174.964 176.300 0.151 0.000 0.958 83 R CA -0.771 55.459 56.100 0.217 0.000 0.861 83 R CB 2.621 32.980 30.300 0.097 0.000 1.171 83 R HN 0.299 nan 8.270 nan 0.000 0.445 84 V N 5.660 125.669 119.914 0.160 0.000 2.435 84 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 84 V C 0.178 176.339 176.094 0.112 0.000 1.030 84 V CA -0.601 61.772 62.300 0.122 0.000 0.881 84 V CB 1.423 33.321 31.823 0.125 0.000 0.983 84 V HN 0.656 nan 8.190 nan 0.000 0.445 85 I N 1.640 122.281 120.570 0.118 0.000 3.074 85 I HA 0.990 5.160 4.170 -0.000 0.000 0.310 85 I C 0.058 176.274 176.117 0.165 0.000 1.153 85 I CA -1.135 60.233 61.300 0.113 0.000 0.993 85 I CB 2.160 40.190 38.000 0.051 0.000 1.237 85 I HN 0.571 nan 8.210 nan 0.000 0.443 86 A N 2.262 125.146 122.820 0.106 0.000 2.332 86 A HA 0.316 4.636 4.320 -0.000 0.000 0.258 86 A C 0.596 178.137 177.584 -0.071 0.000 1.087 86 A CA -0.174 51.844 52.037 -0.031 0.000 0.802 86 A CB 0.023 18.987 19.000 -0.060 0.000 1.042 86 A HN 0.930 nan 8.150 nan 0.000 0.489 87 N N 0.249 118.855 118.700 -0.156 0.000 2.322 87 N HA 0.218 4.958 4.740 -0.000 0.000 0.194 87 N C 0.948 176.408 175.510 -0.082 0.000 1.126 87 N CA 0.992 53.983 53.050 -0.098 0.000 0.845 87 N CB 0.239 38.663 38.487 -0.106 0.000 0.976 87 N HN 1.547 nan 8.380 nan 0.000 0.475 88 G N -0.300 108.448 108.800 -0.087 0.000 2.225 88 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 88 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 88 G C 0.293 175.153 174.900 -0.067 0.000 0.988 88 G CA 0.691 45.753 45.100 -0.063 0.000 0.625 88 G HN 0.840 nan 8.290 nan 0.000 0.527 89 T N -1.131 113.371 114.554 -0.087 0.000 2.900 89 T HA 0.554 4.903 4.350 -0.000 0.000 0.307 89 T C 0.290 174.946 174.700 -0.074 0.000 1.065 89 T CA 0.968 63.023 62.100 -0.076 0.000 1.105 89 T CB 2.243 71.060 68.868 -0.086 0.000 0.979 89 T HN 0.848 nan 8.240 nan 0.000 0.544 90 T N 0.000 114.521 114.554 -0.055 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 -0.045 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