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 2f74_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.251 176.300 -0.082 0.000 1.140 0 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 0 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 1 I N 1.872 122.372 120.570 -0.116 0.000 2.412 1 I HA 0.380 4.550 4.170 -0.000 0.000 0.279 1 I C -0.937 175.128 176.117 -0.087 0.000 1.063 1 I CA -0.125 61.120 61.300 -0.091 0.000 1.193 1 I CB 0.712 38.654 38.000 -0.097 0.000 1.370 1 I HN 0.690 nan 8.210 nan 0.000 0.479 2 Q N 6.060 125.842 119.800 -0.031 0.000 2.312 2 Q HA 0.524 4.864 4.340 -0.000 0.000 0.236 2 Q C -0.742 175.311 176.000 0.089 0.000 0.965 2 Q CA -0.424 55.396 55.803 0.029 0.000 0.894 2 Q CB 1.315 30.048 28.738 -0.009 0.000 1.225 2 Q HN 0.540 nan 8.270 nan 0.000 0.478 3 R N 0.388 120.997 120.500 0.182 0.000 2.604 3 R HA 0.367 4.707 4.340 -0.000 0.000 0.281 3 R C -1.180 175.313 176.300 0.322 0.000 1.020 3 R CA -0.593 55.643 56.100 0.225 0.000 0.899 3 R CB 2.157 32.616 30.300 0.264 0.000 1.205 3 R HN 0.570 nan 8.270 nan 0.000 0.450 4 T N 3.774 118.480 114.554 0.253 0.000 2.869 4 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 4 T C -2.357 172.497 174.700 0.257 0.000 0.987 4 T CA -1.363 60.895 62.100 0.264 0.000 1.109 4 T CB 1.024 69.985 68.868 0.155 0.000 0.932 4 T HN 0.179 nan 8.240 nan 0.000 0.518 5 P HA 0.125 nan 4.420 nan 0.000 0.263 5 P C -0.215 177.135 177.300 0.082 0.000 1.195 5 P CA -0.049 63.098 63.100 0.078 0.000 0.762 5 P CB 0.358 31.938 31.700 -0.200 0.000 0.799 6 K N 3.047 123.512 120.400 0.109 0.000 2.202 6 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 6 K C 0.052 176.678 176.600 0.043 0.000 1.010 6 K CA -0.051 56.282 56.287 0.076 0.000 0.940 6 K CB 0.432 32.984 32.500 0.086 0.000 0.983 6 K HN 0.414 nan 8.250 nan 0.000 0.475 7 I N 2.142 122.750 120.570 0.065 0.000 2.548 7 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 7 I C -0.807 175.402 176.117 0.153 0.000 1.103 7 I CA -0.664 60.685 61.300 0.081 0.000 1.049 7 I CB 2.025 40.055 38.000 0.049 0.000 1.232 7 I HN 0.472 nan 8.210 nan 0.000 0.429 8 Q N 4.338 124.291 119.800 0.255 0.000 2.387 8 Q HA 0.758 5.097 4.340 -0.000 0.000 0.273 8 Q C -1.389 174.877 176.000 0.445 0.000 1.089 8 Q CA -0.929 55.067 55.803 0.323 0.000 0.824 8 Q CB 3.836 32.753 28.738 0.297 0.000 1.367 8 Q HN 0.468 nan 8.270 nan 0.000 0.443 9 V N 3.003 123.188 119.914 0.451 0.000 2.686 9 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 9 V C -2.092 174.332 176.094 0.549 0.000 1.065 9 V CA -0.264 62.266 62.300 0.384 0.000 0.894 9 V CB 1.336 33.294 31.823 0.225 0.000 1.004 9 V HN 0.799 nan 8.190 nan 0.000 0.424 10 Y N 2.220 122.591 120.300 0.118 0.000 2.732 10 Y HA 0.760 5.309 4.550 -0.001 0.000 0.342 10 Y C -0.723 175.144 175.900 -0.054 0.000 1.203 10 Y CA -0.597 57.609 58.100 0.177 0.000 1.092 10 Y CB 0.682 39.256 38.460 0.190 0.000 1.345 10 Y HN 0.787 nan 8.280 nan 0.000 0.458 11 S N 1.459 117.275 115.700 0.193 0.000 2.541 11 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 11 S C 0.780 175.499 174.600 0.198 0.000 1.196 11 S CA -0.532 57.712 58.200 0.075 0.000 1.062 11 S CB 2.055 65.411 63.200 0.260 0.000 1.009 11 S HN 1.038 nan 8.310 nan 0.000 0.502 12 R N 1.541 122.107 120.500 0.111 0.000 2.105 12 R HA -0.084 4.255 4.340 -0.000 0.000 0.239 12 R C 0.311 176.611 176.300 0.000 0.000 1.135 12 R CA 1.346 57.470 56.100 0.041 0.000 0.967 12 R CB -0.188 30.077 30.300 -0.058 0.000 0.861 12 R HN 0.888 nan 8.270 nan 0.000 0.442 13 H N -1.186 117.906 119.070 0.037 0.000 2.812 13 H HA 0.368 4.923 4.556 -0.001 0.000 0.355 13 H C -2.464 172.934 175.328 0.115 0.000 1.207 13 H CA -3.122 52.954 56.048 0.047 0.000 1.217 13 H CB 1.118 30.876 29.762 -0.006 0.000 1.874 13 H HN -0.059 nan 8.280 nan 0.000 0.581 14 P HA 0.004 nan 4.420 nan 0.000 0.263 14 P C -0.538 176.869 177.300 0.180 0.000 1.195 14 P CA 0.120 63.334 63.100 0.190 0.000 0.762 14 P CB 0.212 31.987 31.700 0.125 0.000 0.799 15 A N 3.559 126.526 122.820 0.245 0.000 2.520 15 A HA 0.096 4.416 4.320 -0.000 0.000 0.245 15 A C 0.338 177.988 177.584 0.110 0.000 1.072 15 A CA 0.346 52.528 52.037 0.242 0.000 0.761 15 A CB -0.278 18.966 19.000 0.407 0.000 1.004 15 A HN 0.562 nan 8.150 nan 0.000 0.499 16 E N 2.595 122.823 120.200 0.045 0.000 2.255 16 E HA 0.137 4.486 4.350 -0.000 0.000 0.256 16 E C -1.005 175.590 176.600 -0.007 0.000 0.887 16 E CA -0.799 55.609 56.400 0.013 0.000 0.782 16 E CB 0.606 30.300 29.700 -0.010 0.000 1.214 16 E HN 0.761 nan 8.360 nan 0.000 0.417 17 N N 1.823 120.528 118.700 0.009 0.000 2.365 17 N HA -0.000 4.740 4.740 -0.000 0.000 0.265 17 N C 0.921 176.421 175.510 -0.016 0.000 1.288 17 N CA 1.589 54.642 53.050 0.004 0.000 0.869 17 N CB 0.821 39.320 38.487 0.019 0.000 1.071 17 N HN 0.895 nan 8.380 nan 0.000 0.480 18 G N 1.098 109.878 108.800 -0.034 0.000 2.179 18 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 18 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 18 G C -0.131 174.734 174.900 -0.057 0.000 0.977 18 G CA 0.033 45.109 45.100 -0.039 0.000 0.641 18 G HN 0.486 nan 8.290 nan 0.000 0.533 19 K N 1.326 121.676 120.400 -0.082 0.000 2.235 19 K HA 0.547 4.867 4.320 -0.000 0.000 0.266 19 K C 0.691 177.211 176.600 -0.132 0.000 0.980 19 K CA 0.091 56.321 56.287 -0.095 0.000 0.849 19 K CB 1.777 34.217 32.500 -0.099 0.000 1.098 19 K HN 0.536 nan 8.250 nan 0.000 0.445 20 S N 2.938 118.582 115.700 -0.093 0.000 2.568 20 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 20 S C 0.222 174.791 174.600 -0.052 0.000 1.338 20 S CA 0.038 58.202 58.200 -0.060 0.000 1.045 20 S CB 0.607 63.819 63.200 0.020 0.000 0.873 20 S HN 0.725 nan 8.310 nan 0.000 0.516 21 N N 0.147 118.890 118.700 0.072 0.000 3.364 21 N HA 0.526 5.266 4.740 -0.000 0.000 0.294 21 N C -2.242 173.660 175.510 0.653 0.000 1.562 21 N CA -0.692 52.449 53.050 0.151 0.000 0.862 21 N CB 0.810 39.321 38.487 0.041 0.000 1.691 21 N HN 0.514 nan 8.380 nan 0.000 0.572 22 F N 0.890 120.966 119.950 0.210 0.000 2.556 22 F HA 0.516 5.043 4.527 0.000 0.000 0.314 22 F C -0.148 175.548 175.800 -0.174 0.000 1.106 22 F CA -0.929 57.122 58.000 0.084 0.000 0.911 22 F CB 1.138 40.160 39.000 0.037 0.000 1.190 22 F HN 0.271 nan 8.300 nan 0.000 0.448 23 L N 4.524 125.499 121.223 -0.415 0.000 2.275 23 L HA 0.542 4.881 4.340 -0.000 0.000 0.288 23 L C -0.793 175.803 176.870 -0.458 0.000 1.046 23 L CA -0.070 54.232 54.840 -0.897 0.000 0.805 23 L CB 0.457 41.601 42.059 -1.525 0.000 1.193 23 L HN 0.421 nan 8.230 nan 0.000 0.426 24 N N 3.555 121.938 118.700 -0.529 0.000 2.321 24 N HA 0.454 5.193 4.740 -0.000 0.000 0.299 24 N C -1.514 173.784 175.510 -0.354 0.000 1.048 24 N CA -0.317 52.452 53.050 -0.469 0.000 0.836 24 N CB 1.866 39.772 38.487 -0.968 0.000 1.269 24 N HN 0.673 nan 8.380 nan 0.000 0.486 25 c N 3.765 122.336 118.600 -0.048 0.000 2.344 25 c HA 0.471 5.041 4.570 -0.000 0.000 0.326 25 c C -1.151 173.119 174.090 0.300 0.000 1.201 25 c CA -0.774 55.615 56.329 0.100 0.000 1.410 25 c CB -1.145 41.394 42.510 0.049 0.000 2.070 25 c HN 0.683 nan 8.230 nan 0.000 0.445 26 Y N 6.804 127.261 120.300 0.262 0.000 2.335 26 Y HA 0.606 5.155 4.550 -0.001 0.000 0.339 26 Y C -0.166 175.890 175.900 0.260 0.000 0.987 26 Y CA -0.617 57.674 58.100 0.319 0.000 1.140 26 Y CB 1.306 40.014 38.460 0.413 0.000 1.173 26 Y HN 0.697 nan 8.280 nan 0.000 0.486 27 V N 3.565 123.461 119.914 -0.030 0.000 2.555 27 V HA 0.963 5.083 4.120 -0.000 0.000 0.302 27 V C -0.551 175.510 176.094 -0.054 0.000 1.038 27 V CA -0.250 61.984 62.300 -0.110 0.000 0.887 27 V CB 0.900 32.614 31.823 -0.181 0.000 0.991 27 V HN 0.883 nan 8.190 nan 0.000 0.434 28 S N 1.491 117.239 115.700 0.080 0.000 2.643 28 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 28 S C 0.630 175.413 174.600 0.306 0.000 1.166 28 S CA 0.077 58.394 58.200 0.196 0.000 0.815 28 S CB 0.985 64.065 63.200 -0.200 0.000 1.139 28 S HN 2.612 nan 8.310 nan 0.000 0.472 29 G N 0.380 109.300 108.800 0.200 0.000 2.187 29 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.261 29 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.261 29 G C -0.167 174.906 174.900 0.289 0.000 1.000 29 G CA 0.875 46.086 45.100 0.185 0.000 0.718 29 G HN 1.667 nan 8.290 nan 0.000 0.519 30 F N -0.998 119.073 119.950 0.201 0.000 2.403 30 F HA 0.905 5.426 4.527 -0.009 0.000 0.326 30 F C 0.172 176.223 175.800 0.418 0.000 1.081 30 F CA -2.167 56.011 58.000 0.297 0.000 1.041 30 F CB 1.288 40.399 39.000 0.186 0.000 1.234 30 F HN 0.171 nan 8.300 nan 0.000 0.503 31 H N 1.140 120.533 119.070 0.538 0.000 3.123 31 H HA 0.336 4.893 4.556 0.002 0.000 0.346 31 H C -2.965 172.491 175.328 0.214 0.000 1.138 31 H CA -1.703 54.568 56.048 0.372 0.000 1.273 31 H CB 2.965 32.843 29.762 0.194 0.000 1.926 31 H HN 0.488 nan 8.280 nan 0.000 0.524 32 P HA 0.048 nan 4.420 nan 0.000 0.293 32 P C 0.547 177.965 177.300 0.198 0.000 1.298 32 P CA -0.037 63.290 63.100 0.379 0.000 0.757 32 P CB 0.919 32.757 31.700 0.228 0.000 1.262 33 S N -2.512 113.026 115.700 -0.270 0.000 2.446 33 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 33 S C 0.332 174.915 174.600 -0.029 0.000 1.016 33 S CA 0.178 58.050 58.200 -0.548 0.000 0.943 33 S CB -1.021 61.434 63.200 -1.242 0.000 0.786 33 S HN 0.331 nan 8.310 nan 0.000 0.508 34 D N 1.930 122.350 120.400 0.033 0.000 2.472 34 D HA 0.442 5.082 4.640 -0.000 0.000 0.248 34 D C -0.361 176.004 176.300 0.108 0.000 1.174 34 D CA 0.581 54.616 54.000 0.057 0.000 0.883 34 D CB 0.379 41.216 40.800 0.062 0.000 1.149 34 D HN 0.488 nan 8.370 nan 0.000 0.488 35 I N 0.201 120.761 120.570 -0.017 0.000 3.102 35 I HA 0.338 4.508 4.170 -0.000 0.000 0.310 35 I C -1.428 174.611 176.117 -0.129 0.000 1.246 35 I CA -0.791 60.410 61.300 -0.165 0.000 0.979 35 I CB 2.085 39.748 38.000 -0.561 0.000 1.267 35 I HN 0.092 nan 8.210 nan 0.000 0.451 36 E N 4.498 124.596 120.200 -0.170 0.000 2.218 36 E HA 0.579 4.928 4.350 -0.000 0.000 0.263 36 E C -1.694 174.753 176.600 -0.255 0.000 0.879 36 E CA -0.699 55.613 56.400 -0.146 0.000 0.762 36 E CB 2.615 32.261 29.700 -0.091 0.000 1.166 36 E HN 0.377 nan 8.360 nan 0.000 0.415 37 V N 2.972 122.658 119.914 -0.380 0.000 2.638 37 V HA 0.418 4.537 4.120 -0.000 0.000 0.306 37 V C -0.673 175.155 176.094 -0.442 0.000 1.052 37 V CA -0.960 60.998 62.300 -0.570 0.000 0.885 37 V CB 2.068 33.157 31.823 -1.223 0.000 0.999 37 V HN 0.617 nan 8.190 nan 0.000 0.424 38 D N 3.220 123.455 120.400 -0.277 0.000 2.575 38 D HA 0.681 5.321 4.640 -0.000 0.000 0.236 38 D C -0.727 175.493 176.300 -0.133 0.000 1.075 38 D CA -0.327 53.571 54.000 -0.169 0.000 0.860 38 D CB 2.782 43.518 40.800 -0.107 0.000 1.475 38 D HN 0.333 nan 8.370 nan 0.000 0.474 39 L N 1.088 122.257 121.223 -0.089 0.000 2.322 39 L HA 0.532 4.871 4.340 -0.000 0.000 0.279 39 L C -0.295 176.566 176.870 -0.015 0.000 1.036 39 L CA -0.726 54.084 54.840 -0.051 0.000 0.807 39 L CB 1.088 43.107 42.059 -0.067 0.000 1.226 39 L HN 0.090 nan 8.230 nan 0.000 0.433 40 L N 2.867 124.102 121.223 0.019 0.000 2.365 40 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 40 L C -0.398 176.476 176.870 0.006 0.000 1.000 40 L CA -0.666 54.179 54.840 0.009 0.000 0.819 40 L CB 2.040 44.096 42.059 -0.004 0.000 1.284 40 L HN 0.527 nan 8.230 nan 0.000 0.418 41 K N 3.310 123.668 120.400 -0.069 0.000 2.307 41 K HA 0.268 4.588 4.320 -0.000 0.000 0.263 41 K C -0.293 176.200 176.600 -0.178 0.000 0.973 41 K CA -0.513 55.613 56.287 -0.268 0.000 0.846 41 K CB 0.728 33.102 32.500 -0.211 0.000 1.100 41 K HN 0.651 nan 8.250 nan 0.000 0.438 42 N N 3.248 121.827 118.700 -0.202 0.000 2.707 42 N HA -0.241 4.499 4.740 -0.000 0.000 0.253 42 N C 0.562 176.036 175.510 -0.059 0.000 0.998 42 N CA 1.311 54.299 53.050 -0.104 0.000 0.751 42 N CB -1.201 37.233 38.487 -0.088 0.000 0.920 42 N HN 1.110 nan 8.380 nan 0.000 0.539 43 G N -0.947 107.825 108.800 -0.047 0.000 2.189 43 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.267 43 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.267 43 G C -0.068 174.816 174.900 -0.027 0.000 0.975 43 G CA 0.916 46.000 45.100 -0.027 0.000 0.644 43 G HN 0.609 nan 8.290 nan 0.000 0.537 44 E N -0.050 120.129 120.200 -0.034 0.000 2.231 44 E HA 0.485 4.834 4.350 -0.000 0.000 0.277 44 E C 0.593 177.178 176.600 -0.026 0.000 0.999 44 E CA -1.028 55.356 56.400 -0.027 0.000 0.827 44 E CB 1.047 30.732 29.700 -0.026 0.000 1.101 44 E HN 0.305 nan 8.360 nan 0.000 0.393 45 R N 2.189 122.675 120.500 -0.023 0.000 2.537 45 R HA -0.015 4.325 4.340 -0.000 0.000 0.281 45 R C -0.565 175.724 176.300 -0.017 0.000 0.988 45 R CA 0.392 56.477 56.100 -0.024 0.000 1.077 45 R CB 0.097 30.381 30.300 -0.027 0.000 0.932 45 R HN 0.417 nan 8.270 nan 0.000 0.409 46 I N 4.778 125.340 120.570 -0.013 0.000 2.342 46 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 46 I C 1.217 177.316 176.117 -0.029 0.000 1.010 46 I CA -0.191 61.105 61.300 -0.008 0.000 1.308 46 I CB 1.658 39.663 38.000 0.008 0.000 1.400 46 I HN 0.737 nan 8.210 nan 0.000 0.488 47 E N 4.436 124.618 120.200 -0.030 0.000 2.046 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 47 E C 1.090 177.651 176.600 -0.065 0.000 0.982 47 E CA 1.004 57.380 56.400 -0.041 0.000 0.800 47 E CB 0.001 29.680 29.700 -0.034 0.000 0.756 47 E HN 0.402 nan 8.360 nan 0.000 0.449 48 K N 1.995 122.351 120.400 -0.073 0.000 2.715 48 K HA 0.110 4.429 4.320 -0.000 0.000 0.248 48 K C -0.984 175.517 176.600 -0.165 0.000 1.276 48 K CA -0.064 56.157 56.287 -0.111 0.000 1.209 48 K CB -0.191 32.250 32.500 -0.098 0.000 1.509 48 K HN -0.203 nan 8.250 nan 0.000 0.261 49 V N 2.780 122.593 119.914 -0.170 0.000 2.370 49 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 49 V C 0.002 175.886 176.094 -0.350 0.000 1.029 49 V CA -0.618 61.553 62.300 -0.214 0.000 0.870 49 V CB 1.327 33.096 31.823 -0.090 0.000 0.984 49 V HN 0.557 nan 8.190 nan 0.000 0.451 50 E N 2.946 122.777 120.200 -0.615 0.000 2.243 50 E HA 0.715 5.065 4.350 -0.000 0.000 0.260 50 E C -1.229 174.812 176.600 -0.931 0.000 0.985 50 E CA -0.744 55.156 56.400 -0.833 0.000 0.858 50 E CB 1.893 31.089 29.700 -0.839 0.000 1.210 50 E HN 0.943 nan 8.360 nan 0.000 0.411 51 H N -2.318 116.455 119.070 -0.495 0.000 2.985 51 H HA 0.449 5.007 4.556 0.003 0.000 0.360 51 H C -0.887 174.370 175.328 -0.117 0.000 1.221 51 H CA -1.302 54.486 56.048 -0.434 0.000 1.121 51 H CB 0.359 29.485 29.762 -1.060 0.000 1.854 51 H HN 0.386 nan 8.280 nan 0.000 0.551 52 S N 0.257 116.078 115.700 0.203 0.000 2.614 52 S HA 0.244 4.713 4.470 -0.000 0.000 0.265 52 S C -0.237 174.390 174.600 0.045 0.000 1.303 52 S CA -0.783 57.512 58.200 0.158 0.000 1.000 52 S CB 0.663 63.956 63.200 0.154 0.000 0.935 52 S HN 0.644 nan 8.310 nan 0.000 0.551 53 D N 0.158 120.575 120.400 0.028 0.000 2.354 53 D HA 0.274 4.913 4.640 -0.000 0.000 0.247 53 D C -0.010 176.246 176.300 -0.073 0.000 1.138 53 D CA -0.406 53.575 54.000 -0.032 0.000 0.958 53 D CB 0.546 41.343 40.800 -0.005 0.000 1.144 53 D HN 0.411 nan 8.370 nan 0.000 0.458 54 L N 0.564 121.737 121.223 -0.082 0.000 2.397 54 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 54 L C -0.300 176.515 176.870 -0.092 0.000 1.148 54 L CA 0.715 55.512 54.840 -0.072 0.000 0.825 54 L CB 0.739 42.777 42.059 -0.036 0.000 1.117 54 L HN 0.240 nan 8.230 nan 0.000 0.456 55 S N 2.951 118.527 115.700 -0.206 0.000 2.638 55 S HA 0.766 5.235 4.470 -0.000 0.000 0.274 55 S C -1.321 173.131 174.600 -0.246 0.000 1.157 55 S CA -0.405 57.578 58.200 -0.361 0.000 0.826 55 S CB 1.636 64.351 63.200 -0.808 0.000 1.139 55 S HN 0.523 nan 8.310 nan 0.000 0.474 56 F N -0.670 119.141 119.950 -0.232 0.000 2.591 56 F HA 0.865 5.385 4.527 -0.011 0.000 0.309 56 F C -0.298 175.525 175.800 0.038 0.000 1.098 56 F CA -0.736 57.150 58.000 -0.189 0.000 0.937 56 F CB 0.770 39.428 39.000 -0.569 0.000 1.250 56 F HN 0.422 nan 8.300 nan 0.000 0.447 57 S N 1.767 117.648 115.700 0.301 0.000 2.686 57 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 57 S C 1.007 175.648 174.600 0.068 0.000 1.194 57 S CA -0.867 57.423 58.200 0.150 0.000 0.990 57 S CB 1.241 64.499 63.200 0.096 0.000 1.029 57 S HN 0.790 nan 8.310 nan 0.000 0.560 58 K N 0.785 121.146 120.400 -0.065 0.000 2.209 58 K HA -0.124 4.195 4.320 -0.000 0.000 0.204 58 K C 0.982 177.373 176.600 -0.347 0.000 1.048 58 K CA 1.415 57.579 56.287 -0.205 0.000 0.940 58 K CB -0.192 32.206 32.500 -0.169 0.000 0.729 58 K HN 0.631 nan 8.250 nan 0.000 0.451 59 D N -1.701 118.594 120.400 -0.175 0.000 2.336 59 D HA -0.149 4.491 4.640 -0.000 0.000 0.229 59 D C -0.117 176.214 176.300 0.053 0.000 1.061 59 D CA 0.145 54.071 54.000 -0.124 0.000 0.875 59 D CB -0.425 40.381 40.800 0.010 0.000 0.904 59 D HN 0.408 nan 8.370 nan 0.000 0.525 60 W N -0.268 121.051 121.300 0.031 0.000 1.273 60 W HA -0.279 4.378 4.660 -0.005 0.000 0.240 60 W C 0.464 176.766 176.519 -0.362 0.000 0.987 60 W CA 0.402 57.656 57.345 -0.152 0.000 0.393 60 W CB -2.132 27.242 29.460 -0.144 0.000 1.994 60 W HN 0.179 nan 8.180 nan 0.000 1.170 61 S N 0.484 116.198 115.700 0.022 0.000 2.632 61 S HA 0.704 5.174 4.470 -0.000 0.000 0.267 61 S C -0.433 173.960 174.600 -0.345 0.000 1.276 61 S CA -0.551 57.568 58.200 -0.136 0.000 0.998 61 S CB 1.172 64.402 63.200 0.049 0.000 0.953 61 S HN 0.046 nan 8.310 nan 0.000 0.547 62 F N 1.138 120.847 119.950 -0.400 0.000 2.432 62 F HA 0.616 5.150 4.527 0.011 0.000 0.329 62 F C -0.066 175.461 175.800 -0.455 0.000 1.076 62 F CA -0.699 56.953 58.000 -0.581 0.000 1.018 62 F CB 1.392 39.665 39.000 -1.211 0.000 1.201 62 F HN 0.751 nan 8.300 nan 0.000 0.489 63 Y N 0.420 120.725 120.300 0.009 0.000 2.534 63 Y HA 0.859 5.416 4.550 0.011 0.000 0.345 63 Y C -1.994 174.060 175.900 0.257 0.000 1.031 63 Y CA -1.658 56.531 58.100 0.148 0.000 1.022 63 Y CB 1.311 39.831 38.460 0.100 0.000 1.292 63 Y HN 0.534 nan 8.280 nan 0.000 0.459 64 L N 3.286 124.760 121.223 0.417 0.000 2.518 64 L HA 0.550 4.890 4.340 -0.000 0.000 0.257 64 L C -1.900 175.243 176.870 0.455 0.000 0.980 64 L CA -1.143 53.895 54.840 0.329 0.000 0.837 64 L CB 2.765 45.009 42.059 0.308 0.000 1.410 64 L HN 0.762 nan 8.230 nan 0.000 0.410 65 L N 1.669 123.115 121.223 0.371 0.000 2.362 65 L HA 0.582 4.922 4.340 -0.000 0.000 0.275 65 L C -1.520 175.510 176.870 0.265 0.000 0.998 65 L CA -0.107 54.997 54.840 0.439 0.000 0.820 65 L CB 1.530 43.819 42.059 0.383 0.000 1.270 65 L HN 0.270 nan 8.230 nan 0.000 0.415 66 Y N 4.890 125.354 120.300 0.273 0.000 2.446 66 Y HA 0.686 5.235 4.550 -0.003 0.000 0.338 66 Y C -0.635 175.358 175.900 0.155 0.000 1.055 66 Y CA -0.211 57.990 58.100 0.169 0.000 1.101 66 Y CB 1.738 40.233 38.460 0.058 0.000 1.221 66 Y HN 0.596 nan 8.280 nan 0.000 0.460 67 Y N -1.333 118.981 120.300 0.023 0.000 2.656 67 Y HA 0.772 5.321 4.550 -0.002 0.000 0.334 67 Y C -1.089 174.697 175.900 -0.190 0.000 1.179 67 Y CA -1.234 56.800 58.100 -0.110 0.000 1.050 67 Y CB 1.761 40.163 38.460 -0.097 0.000 1.308 67 Y HN 0.565 nan 8.280 nan 0.000 0.456 68 T N 0.535 115.008 114.554 -0.135 0.000 2.885 68 T HA 0.287 4.637 4.350 -0.000 0.000 0.322 68 T C -1.780 172.751 174.700 -0.282 0.000 1.387 68 T CA -0.755 61.190 62.100 -0.257 0.000 1.041 68 T CB 1.611 70.356 68.868 -0.205 0.000 1.287 68 T HN 0.786 nan 8.240 nan 0.000 0.491 69 E N 2.095 122.110 120.200 -0.307 0.000 2.338 69 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 69 E C -0.708 175.960 176.600 0.114 0.000 1.029 69 E CA -0.155 56.152 56.400 -0.155 0.000 0.872 69 E CB 0.646 30.275 29.700 -0.120 0.000 1.015 69 E HN 0.427 nan 8.360 nan 0.000 0.417 70 F N -1.133 118.770 119.950 -0.079 0.000 2.685 70 F HA 0.508 5.036 4.527 0.001 0.000 0.315 70 F C -1.073 174.684 175.800 -0.071 0.000 1.126 70 F CA -1.537 56.398 58.000 -0.108 0.000 0.950 70 F CB 1.030 39.855 39.000 -0.292 0.000 1.360 70 F HN 0.036 nan 8.300 nan 0.000 0.469 71 T N 3.057 117.422 114.554 -0.316 0.000 2.912 71 T HA 0.468 4.818 4.350 -0.000 0.000 0.326 71 T C -2.869 171.576 174.700 -0.425 0.000 1.080 71 T CA -1.120 60.729 62.100 -0.419 0.000 1.000 71 T CB 1.059 69.844 68.868 -0.138 0.000 1.008 71 T HN 0.321 nan 8.240 nan 0.000 0.473 72 P HA 0.140 nan 4.420 nan 0.000 0.264 72 P C 0.086 177.394 177.300 0.013 0.000 1.183 72 P CA 0.123 63.111 63.100 -0.186 0.000 0.763 72 P CB 0.376 32.013 31.700 -0.105 0.000 0.807 73 T N -1.555 113.088 114.554 0.149 0.000 2.887 73 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 73 T C 1.034 175.806 174.700 0.120 0.000 1.087 73 T CA -0.600 61.563 62.100 0.105 0.000 1.009 73 T CB 1.733 70.662 68.868 0.102 0.000 1.203 73 T HN 0.207 nan 8.240 nan 0.000 0.518 74 E N 0.810 121.054 120.200 0.073 0.000 2.085 74 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 74 E C 1.519 178.159 176.600 0.067 0.000 0.994 74 E CA 1.738 58.172 56.400 0.057 0.000 0.801 74 E CB -0.095 29.624 29.700 0.031 0.000 0.743 74 E HN 0.710 nan 8.360 nan 0.000 0.453 75 K N -0.095 120.347 120.400 0.069 0.000 2.358 75 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 75 K C -0.417 176.223 176.600 0.067 0.000 1.030 75 K CA -0.146 56.174 56.287 0.055 0.000 1.097 75 K CB 0.625 33.145 32.500 0.032 0.000 0.862 75 K HN 0.048 nan 8.250 nan 0.000 0.534 76 D N 2.353 122.818 120.400 0.110 0.000 2.389 76 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 76 D C -0.504 175.858 176.300 0.103 0.000 1.128 76 D CA 0.510 54.554 54.000 0.073 0.000 0.884 76 D CB 0.907 41.787 40.800 0.133 0.000 1.194 76 D HN 0.040 nan 8.370 nan 0.000 0.441 77 E N 1.514 121.670 120.200 -0.074 0.000 2.176 77 E HA 0.297 4.647 4.350 -0.000 0.000 0.267 77 E C -0.941 175.551 176.600 -0.181 0.000 0.893 77 E CA -0.649 55.755 56.400 0.008 0.000 0.761 77 E CB 1.272 30.981 29.700 0.015 0.000 1.133 77 E HN 0.336 nan 8.360 nan 0.000 0.409 78 Y N 0.807 121.276 120.300 0.282 0.000 2.509 78 Y HA 0.736 5.285 4.550 -0.001 0.000 0.341 78 Y C 0.096 176.114 175.900 0.196 0.000 1.038 78 Y CA -0.647 57.587 58.100 0.224 0.000 1.089 78 Y CB 2.277 40.891 38.460 0.256 0.000 1.241 78 Y HN 0.571 nan 8.280 nan 0.000 0.468 79 A N 0.531 123.491 122.820 0.234 0.000 2.601 79 A HA 0.625 4.944 4.320 -0.000 0.000 0.291 79 A C -1.962 175.666 177.584 0.074 0.000 1.075 79 A CA -0.725 51.403 52.037 0.152 0.000 0.671 79 A CB 1.021 20.079 19.000 0.098 0.000 1.277 79 A HN 0.798 nan 8.150 nan 0.000 0.417 80 c N 1.317 119.948 118.600 0.051 0.000 2.319 80 c HA 0.793 5.363 4.570 -0.000 0.000 0.323 80 c C 0.288 174.363 174.090 -0.025 0.000 1.277 80 c CA -0.482 55.843 56.329 -0.007 0.000 1.517 80 c CB -0.017 42.495 42.510 0.003 0.000 2.206 80 c HN 0.947 nan 8.230 nan 0.000 0.486 81 R N 4.410 124.873 120.500 -0.062 0.000 2.540 81 R HA 0.859 5.199 4.340 -0.000 0.000 0.287 81 R C -1.879 174.349 176.300 -0.120 0.000 0.980 81 R CA -0.354 55.705 56.100 -0.070 0.000 0.966 81 R CB 1.364 31.626 30.300 -0.062 0.000 1.106 81 R HN 0.543 nan 8.270 nan 0.000 0.480 82 V N 3.148 122.996 119.914 -0.110 0.000 2.711 82 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 82 V C -1.122 174.901 176.094 -0.117 0.000 1.097 82 V CA -0.842 61.364 62.300 -0.156 0.000 0.906 82 V CB 2.014 33.731 31.823 -0.176 0.000 1.015 82 V HN 0.949 nan 8.190 nan 0.000 0.427 83 N N 2.060 120.686 118.700 -0.124 0.000 2.284 83 N HA 0.666 5.405 4.740 -0.000 0.000 0.300 83 N C -1.254 174.252 175.510 -0.006 0.000 1.047 83 N CA -0.558 52.461 53.050 -0.052 0.000 0.821 83 N CB 1.504 39.971 38.487 -0.033 0.000 1.337 83 N HN 0.896 nan 8.380 nan 0.000 0.482 84 H N 0.524 119.553 119.070 -0.068 0.000 3.008 84 H HA 0.163 4.716 4.556 -0.004 0.000 0.354 84 H C 0.900 176.221 175.328 -0.010 0.000 1.252 84 H CA -0.908 55.113 56.048 -0.044 0.000 1.117 84 H CB 1.538 31.277 29.762 -0.038 0.000 1.857 84 H HN 0.347 nan 8.280 nan 0.000 0.547 85 V N -0.067 119.813 119.914 -0.056 0.000 2.759 85 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 85 V C 1.753 177.788 176.094 -0.098 0.000 1.080 85 V CA 2.135 64.375 62.300 -0.100 0.000 1.101 85 V CB -1.127 30.614 31.823 -0.137 0.000 0.698 85 V HN 0.863 nan 8.190 nan 0.000 0.477 86 T N -1.240 113.236 114.554 -0.130 0.000 3.023 86 T HA 0.208 4.558 4.350 -0.000 0.000 0.266 86 T C 0.736 175.459 174.700 0.039 0.000 1.093 86 T CA 0.449 62.540 62.100 -0.015 0.000 1.129 86 T CB -0.511 68.392 68.868 0.059 0.000 0.899 86 T HN 0.477 nan 8.240 nan 0.000 0.491 87 L N 1.937 123.197 121.223 0.062 0.000 2.343 87 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 87 L C 1.507 178.393 176.870 0.026 0.000 1.056 87 L CA -0.664 54.204 54.840 0.047 0.000 0.804 87 L CB 1.768 43.857 42.059 0.051 0.000 1.203 87 L HN 0.201 nan 8.230 nan 0.000 0.440 88 S N 0.751 116.462 115.700 0.018 0.000 2.398 88 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 88 S C 0.570 175.174 174.600 0.008 0.000 1.046 88 S CA -0.190 58.017 58.200 0.010 0.000 0.953 88 S CB 0.032 63.237 63.200 0.008 0.000 0.856 88 S HN 0.636 nan 8.310 nan 0.000 0.506 89 Q N 2.231 122.036 119.800 0.008 0.000 2.230 89 Q HA 0.488 4.828 4.340 -0.000 0.000 0.253 89 Q C -2.774 173.227 176.000 0.002 0.000 0.919 89 Q CA -2.486 53.319 55.803 0.004 0.000 0.908 89 Q CB 0.624 29.365 28.738 0.004 0.000 1.245 89 Q HN 0.198 nan 8.270 nan 0.000 0.437 90 P HA -0.049 nan 4.420 nan 0.000 0.266 90 P C -0.811 176.482 177.300 -0.012 0.000 1.193 90 P CA 0.001 63.091 63.100 -0.016 0.000 0.770 90 P CB 0.460 32.145 31.700 -0.025 0.000 0.836 91 K N 3.184 123.573 120.400 -0.019 0.000 2.281 91 K HA 0.373 4.692 4.320 -0.000 0.000 0.272 91 K C -0.777 175.817 176.600 -0.011 0.000 1.048 91 K CA -0.168 56.114 56.287 -0.008 0.000 0.898 91 K CB -0.447 32.049 32.500 -0.007 0.000 1.128 91 K HN 0.329 nan 8.250 nan 0.000 0.460 92 I N 5.216 125.787 120.570 0.002 0.000 2.297 92 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 92 I C -0.508 175.628 176.117 0.031 0.000 1.033 92 I CA -1.133 60.174 61.300 0.011 0.000 1.253 92 I CB 1.372 39.380 38.000 0.012 0.000 1.396 92 I HN 0.167 nan 8.210 nan 0.000 0.476 93 V N 7.363 127.304 119.914 0.045 0.000 2.370 93 V HA 0.247 4.366 4.120 -0.000 0.000 0.279 93 V C 0.428 176.589 176.094 0.112 0.000 1.029 93 V CA -0.845 61.501 62.300 0.076 0.000 0.870 93 V CB 1.176 33.052 31.823 0.089 0.000 0.984 93 V HN 0.649 nan 8.190 nan 0.000 0.451 94 K N 3.148 123.619 120.400 0.119 0.000 2.202 94 K HA 0.180 4.500 4.320 -0.000 0.000 0.264 94 K C -0.518 176.233 176.600 0.251 0.000 1.010 94 K CA -0.421 55.964 56.287 0.164 0.000 0.940 94 K CB 1.020 33.589 32.500 0.115 0.000 0.983 94 K HN 0.689 nan 8.250 nan 0.000 0.475 95 W N 3.217 124.591 121.300 0.124 0.000 2.315 95 W HA 0.143 4.804 4.660 0.001 0.000 0.316 95 W C -0.767 175.837 176.519 0.143 0.000 1.211 95 W CA -0.446 56.984 57.345 0.142 0.000 1.201 95 W CB 0.636 30.199 29.460 0.172 0.000 1.184 95 W HN 0.401 nan 8.180 nan 0.000 0.544 96 D N 5.006 125.240 120.400 -0.276 0.000 2.505 96 D HA 0.224 4.864 4.640 -0.000 0.000 0.250 96 D C 1.120 177.041 176.300 -0.632 0.000 1.164 96 D CA -0.426 53.296 54.000 -0.462 0.000 0.870 96 D CB 1.203 41.921 40.800 -0.138 0.000 1.160 96 D HN 0.534 nan 8.370 nan 0.000 0.549 97 R N 1.628 121.566 120.500 -0.937 0.000 2.190 97 R HA -0.189 4.150 4.340 -0.000 0.000 0.255 97 R C 0.663 176.913 176.300 -0.083 0.000 1.143 97 R CA 1.997 57.845 56.100 -0.419 0.000 0.965 97 R CB -0.016 30.095 30.300 -0.316 0.000 0.889 97 R HN 0.457 nan 8.270 nan 0.000 0.448 98 D N -0.873 119.466 120.400 -0.101 0.000 2.324 98 D HA 0.116 4.756 4.640 -0.000 0.000 0.235 98 D C 0.363 176.668 176.300 0.009 0.000 1.095 98 D CA 0.647 54.631 54.000 -0.027 0.000 0.871 98 D CB 0.301 41.077 40.800 -0.039 0.000 0.906 98 D HN 0.232 nan 8.370 nan 0.000 0.522 99 M N 0.000 119.624 119.600 0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411