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 1i7t_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 0.000 176.281 176.300 -0.031 0.000 1.140 0 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 1 I N 2.259 122.789 120.570 -0.066 0.000 2.775 1 I HA -0.080 4.138 4.170 0.080 0.000 0.290 1 I C 0.002 176.117 176.117 -0.002 0.000 1.203 1 I CA 1.014 62.274 61.300 -0.067 0.000 1.433 1 I CB 0.296 38.195 38.000 -0.168 0.000 1.354 1 I HN 0.544 nan 8.210 nan 0.000 0.579 2 Q N 6.846 126.673 119.800 0.045 0.000 2.695 2 Q HA 0.376 4.764 4.340 0.080 0.000 0.246 2 Q C -0.929 175.171 176.000 0.167 0.000 0.961 2 Q CA -0.587 55.286 55.803 0.116 0.000 0.708 2 Q CB 1.725 30.495 28.738 0.054 0.000 1.282 2 Q HN 0.533 nan 8.270 nan 0.000 0.482 3 R N 0.815 121.474 120.500 0.265 0.000 2.297 3 R HA 0.312 4.700 4.340 0.080 0.000 0.308 3 R C 0.070 176.580 176.300 0.351 0.000 1.029 3 R CA -0.120 56.133 56.100 0.255 0.000 0.929 3 R CB 1.404 31.846 30.300 0.237 0.000 1.046 3 R HN 0.262 nan 8.270 nan 0.000 0.461 4 T N 4.458 119.162 114.554 0.250 0.000 2.817 4 T HA 0.301 4.699 4.350 0.080 0.000 0.293 4 T C -2.126 172.676 174.700 0.169 0.000 0.964 4 T CA -1.960 60.282 62.100 0.237 0.000 1.085 4 T CB 0.858 69.819 68.868 0.156 0.000 0.921 4 T HN 0.363 nan 8.240 nan 0.000 0.502 5 P HA 0.165 nan 4.420 nan 0.000 0.267 5 P C -0.810 176.496 177.300 0.009 0.000 1.205 5 P CA -0.171 62.939 63.100 0.018 0.000 0.765 5 P CB 0.514 32.022 31.700 -0.320 0.000 0.828 6 K N 3.565 123.985 120.400 0.033 0.000 2.201 6 K HA 0.452 4.819 4.320 0.080 0.000 0.278 6 K C 0.124 176.717 176.600 -0.011 0.000 1.027 6 K CA -0.626 55.673 56.287 0.021 0.000 0.909 6 K CB 0.831 33.354 32.500 0.038 0.000 1.062 6 K HN 0.470 nan 8.250 nan 0.000 0.465 7 I N 2.890 123.468 120.570 0.014 0.000 2.354 7 I HA 0.171 4.389 4.170 0.080 0.000 0.292 7 I C -0.187 175.998 176.117 0.114 0.000 0.989 7 I CA -0.530 60.789 61.300 0.031 0.000 1.188 7 I CB 1.459 39.463 38.000 0.006 0.000 1.342 7 I HN 0.357 nan 8.210 nan 0.000 0.457 8 Q N 5.437 125.362 119.800 0.208 0.000 2.290 8 Q HA 0.440 4.828 4.340 0.080 0.000 0.269 8 Q C -1.401 174.876 176.000 0.462 0.000 1.016 8 Q CA -0.502 55.495 55.803 0.323 0.000 0.754 8 Q CB 3.490 32.444 28.738 0.360 0.000 1.247 8 Q HN 0.481 nan 8.270 nan 0.000 0.451 9 V N 5.613 125.768 119.914 0.401 0.000 2.384 9 V HA 0.698 4.866 4.120 0.080 0.000 0.287 9 V C -1.641 174.773 176.094 0.533 0.000 1.020 9 V CA -0.136 62.364 62.300 0.334 0.000 0.850 9 V CB 0.662 32.620 31.823 0.225 0.000 0.987 9 V HN 0.732 nan 8.190 nan 0.000 0.436 10 Y N 2.710 123.127 120.300 0.195 0.000 2.853 10 Y HA 0.841 5.438 4.550 0.078 0.000 0.326 10 Y C -0.510 175.437 175.900 0.078 0.000 1.384 10 Y CA -0.841 57.434 58.100 0.292 0.000 1.077 10 Y CB 0.949 39.545 38.460 0.227 0.000 1.395 10 Y HN 0.612 nan 8.280 nan 0.000 0.451 11 S N 0.213 116.102 115.700 0.315 0.000 2.568 11 S HA 0.484 5.002 4.470 0.080 0.000 0.302 11 S C 0.532 175.279 174.600 0.246 0.000 1.082 11 S CA -0.613 57.679 58.200 0.153 0.000 1.009 11 S CB 2.451 65.862 63.200 0.351 0.000 1.069 11 S HN 1.035 nan 8.310 nan 0.000 0.500 12 R N 0.854 121.443 120.500 0.149 0.000 2.080 12 R HA -0.060 4.328 4.340 0.080 0.000 0.236 12 R C 0.214 176.440 176.300 -0.124 0.000 1.137 12 R CA 1.335 57.431 56.100 -0.006 0.000 0.943 12 R CB -0.274 29.980 30.300 -0.078 0.000 0.846 12 R HN 0.801 nan 8.270 nan 0.000 0.431 13 H N -0.357 118.832 119.070 0.198 0.000 2.616 13 H HA 0.329 4.933 4.556 0.080 0.000 0.353 13 H C -2.275 173.167 175.328 0.190 0.000 1.170 13 H CA -2.594 53.550 56.048 0.159 0.000 1.212 13 H CB 1.263 31.098 29.762 0.123 0.000 1.653 13 H HN 0.086 nan 8.280 nan 0.000 0.537 14 P HA 0.008 nan 4.420 nan 0.000 0.265 14 P C -0.530 176.917 177.300 0.245 0.000 1.193 14 P CA 0.035 63.276 63.100 0.235 0.000 0.765 14 P CB 0.390 32.186 31.700 0.160 0.000 0.823 15 A N 3.742 126.745 122.820 0.306 0.000 2.498 15 A HA 0.185 4.553 4.320 0.080 0.000 0.239 15 A C 0.036 177.717 177.584 0.162 0.000 1.068 15 A CA 0.240 52.457 52.037 0.300 0.000 0.766 15 A CB -0.146 19.172 19.000 0.531 0.000 1.003 15 A HN 0.577 nan 8.150 nan 0.000 0.497 16 E N 2.395 122.652 120.200 0.096 0.000 2.361 16 E HA 0.117 4.515 4.350 0.080 0.000 0.270 16 E C -1.296 175.317 176.600 0.021 0.000 0.911 16 E CA -0.914 55.516 56.400 0.050 0.000 0.818 16 E CB 1.062 30.777 29.700 0.026 0.000 1.332 16 E HN 0.698 nan 8.360 nan 0.000 0.402 17 N N 1.718 120.442 118.700 0.039 0.000 2.365 17 N HA -0.010 4.778 4.740 0.080 0.000 0.265 17 N C 1.018 176.523 175.510 -0.009 0.000 1.288 17 N CA 1.703 54.768 53.050 0.025 0.000 0.869 17 N CB 1.157 39.671 38.487 0.045 0.000 1.071 17 N HN 0.980 nan 8.380 nan 0.000 0.480 18 G N 2.218 110.994 108.800 -0.039 0.000 2.376 18 G HA2 -0.239 3.769 3.960 0.080 0.000 0.208 18 G HA3 -0.239 3.769 3.960 0.080 0.000 0.208 18 G C -0.140 174.713 174.900 -0.079 0.000 1.032 18 G CA -0.393 44.678 45.100 -0.048 0.000 0.641 18 G HN 0.525 nan 8.290 nan 0.000 0.503 19 K N 1.503 121.851 120.400 -0.086 0.000 2.218 19 K HA 0.554 4.922 4.320 0.080 0.000 0.276 19 K C 0.280 176.775 176.600 -0.175 0.000 1.022 19 K CA 0.054 56.277 56.287 -0.106 0.000 0.946 19 K CB 1.664 34.119 32.500 -0.075 0.000 1.000 19 K HN 0.171 nan 8.250 nan 0.000 0.468 20 S N 1.871 117.468 115.700 -0.172 0.000 2.572 20 S HA 0.088 4.606 4.470 0.080 0.000 0.279 20 S C -0.156 174.316 174.600 -0.213 0.000 1.341 20 S CA -0.183 57.884 58.200 -0.222 0.000 1.043 20 S CB 0.176 63.271 63.200 -0.175 0.000 0.887 20 S HN 0.626 nan 8.310 nan 0.000 0.516 21 N N 1.035 119.575 118.700 -0.266 0.000 3.439 21 N HA 0.468 5.256 4.740 0.080 0.000 0.313 21 N C -2.065 173.478 175.510 0.055 0.000 1.598 21 N CA -0.472 52.561 53.050 -0.028 0.000 0.830 21 N CB 0.871 39.321 38.487 -0.061 0.000 1.849 21 N HN 0.541 nan 8.380 nan 0.000 0.598 22 F N 1.162 121.328 119.950 0.361 0.000 2.536 22 F HA 0.447 5.023 4.527 0.082 0.000 0.322 22 F C -0.316 175.463 175.800 -0.034 0.000 1.144 22 F CA -0.727 57.405 58.000 0.221 0.000 0.924 22 F CB 1.605 40.675 39.000 0.117 0.000 1.181 22 F HN 0.211 nan 8.300 nan 0.000 0.438 23 L N 5.889 126.879 121.223 -0.389 0.000 2.265 23 L HA 0.470 4.858 4.340 0.080 0.000 0.288 23 L C -0.696 175.884 176.870 -0.483 0.000 1.058 23 L CA -0.032 54.205 54.840 -1.005 0.000 0.809 23 L CB 0.078 41.027 42.059 -1.850 0.000 1.179 23 L HN 0.451 nan 8.230 nan 0.000 0.429 24 N N 3.632 122.010 118.700 -0.538 0.000 2.430 24 N HA 0.457 5.245 4.740 0.080 0.000 0.298 24 N C -1.372 173.886 175.510 -0.420 0.000 1.130 24 N CA -0.378 52.372 53.050 -0.500 0.000 0.894 24 N CB 1.892 39.807 38.487 -0.954 0.000 1.209 24 N HN 0.605 nan 8.380 nan 0.000 0.503 25 c N 2.803 121.340 118.600 -0.104 0.000 2.571 25 c HA 0.376 4.994 4.570 0.080 0.000 0.343 25 c C -1.286 172.967 174.090 0.273 0.000 1.082 25 c CA -0.764 55.608 56.329 0.071 0.000 1.339 25 c CB -1.155 41.374 42.510 0.031 0.000 1.893 25 c HN 0.684 nan 8.230 nan 0.000 0.445 26 Y N 6.741 127.198 120.300 0.260 0.000 2.353 26 Y HA 0.593 5.189 4.550 0.076 0.000 0.340 26 Y C -0.081 175.959 175.900 0.233 0.000 0.972 26 Y CA -0.612 57.676 58.100 0.314 0.000 1.157 26 Y CB 1.262 39.983 38.460 0.435 0.000 1.157 26 Y HN 0.677 nan 8.280 nan 0.000 0.495 27 V N 3.738 123.575 119.914 -0.128 0.000 2.435 27 V HA 0.926 5.094 4.120 0.080 0.000 0.290 27 V C -0.486 175.502 176.094 -0.176 0.000 1.030 27 V CA -0.286 61.906 62.300 -0.180 0.000 0.881 27 V CB 0.787 32.475 31.823 -0.225 0.000 0.983 27 V HN 0.839 nan 8.190 nan 0.000 0.445 28 S N 1.853 117.506 115.700 -0.078 0.000 2.607 28 S HA 0.840 5.358 4.470 0.080 0.000 0.273 28 S C 0.660 175.396 174.600 0.227 0.000 1.148 28 S CA -0.041 58.202 58.200 0.072 0.000 0.833 28 S CB 1.251 64.306 63.200 -0.241 0.000 1.130 28 S HN 2.592 nan 8.310 nan 0.000 0.470 29 G N 0.365 109.277 108.800 0.186 0.000 2.166 29 G HA2 -0.229 3.779 3.960 0.080 0.000 0.260 29 G HA3 -0.229 3.779 3.960 0.080 0.000 0.260 29 G C -0.145 174.886 174.900 0.218 0.000 0.986 29 G CA 0.749 45.940 45.100 0.152 0.000 0.683 29 G HN 1.587 nan 8.290 nan 0.000 0.527 30 F N -0.893 119.113 119.950 0.093 0.000 2.380 30 F HA 0.897 5.476 4.527 0.088 0.000 0.319 30 F C 0.279 176.263 175.800 0.307 0.000 1.113 30 F CA -1.768 56.284 58.000 0.087 0.000 1.056 30 F CB 1.099 39.943 39.000 -0.261 0.000 1.289 30 F HN 0.227 nan 8.300 nan 0.000 0.515 31 H N 0.577 119.952 119.070 0.510 0.000 3.136 31 H HA 0.244 4.846 4.556 0.076 0.000 0.313 31 H C -3.048 172.570 175.328 0.483 0.000 1.103 31 H CA -1.430 54.888 56.048 0.450 0.000 1.437 31 H CB 2.477 32.362 29.762 0.206 0.000 2.063 31 H HN 0.491 nan 8.280 nan 0.000 0.495 32 P HA 0.006 nan 4.420 nan 0.000 0.280 32 P C 0.685 178.185 177.300 0.334 0.000 1.278 32 P CA 0.087 63.437 63.100 0.417 0.000 0.787 32 P CB 0.766 32.630 31.700 0.273 0.000 1.163 33 S N -2.875 112.703 115.700 -0.204 0.000 2.496 33 S HA -0.033 4.485 4.470 0.080 0.000 0.224 33 S C 0.754 175.382 174.600 0.047 0.000 0.996 33 S CA 0.168 58.080 58.200 -0.481 0.000 0.927 33 S CB -0.819 61.448 63.200 -1.556 0.000 0.774 33 S HN 0.379 nan 8.310 nan 0.000 0.524 34 D N 1.730 122.178 120.400 0.079 0.000 2.412 34 D HA 0.298 4.986 4.640 0.080 0.000 0.257 34 D C -0.632 175.768 176.300 0.166 0.000 1.217 34 D CA 0.440 54.489 54.000 0.082 0.000 0.897 34 D CB 0.096 40.932 40.800 0.060 0.000 1.132 34 D HN 0.482 nan 8.370 nan 0.000 0.493 35 I N 2.228 122.813 120.570 0.026 0.000 2.775 35 I HA 0.193 4.411 4.170 0.080 0.000 0.295 35 I C -1.088 174.934 176.117 -0.157 0.000 1.287 35 I CA -0.680 60.549 61.300 -0.118 0.000 1.029 35 I CB 1.854 39.546 38.000 -0.512 0.000 1.282 35 I HN 0.144 nan 8.210 nan 0.000 0.426 36 E N 5.668 125.765 120.200 -0.172 0.000 2.156 36 E HA 0.583 4.981 4.350 0.080 0.000 0.279 36 E C -1.527 174.890 176.600 -0.305 0.000 0.965 36 E CA -0.615 55.680 56.400 -0.174 0.000 0.789 36 E CB 2.280 31.918 29.700 -0.103 0.000 1.098 36 E HN 0.325 nan 8.360 nan 0.000 0.397 37 V N 4.084 123.748 119.914 -0.418 0.000 2.686 37 V HA 0.346 4.514 4.120 0.080 0.000 0.306 37 V C -0.723 175.140 176.094 -0.386 0.000 1.065 37 V CA -0.853 61.070 62.300 -0.629 0.000 0.894 37 V CB 2.153 33.058 31.823 -1.529 0.000 1.004 37 V HN 0.653 nan 8.190 nan 0.000 0.424 38 D N 3.433 123.694 120.400 -0.232 0.000 2.819 38 D HA 0.593 5.281 4.640 0.080 0.000 0.232 38 D C -1.013 175.248 176.300 -0.065 0.000 1.160 38 D CA -0.313 53.629 54.000 -0.096 0.000 0.858 38 D CB 2.816 43.579 40.800 -0.061 0.000 1.610 38 D HN 0.321 nan 8.370 nan 0.000 0.481 39 L N 2.058 123.268 121.223 -0.022 0.000 2.307 39 L HA 0.527 4.915 4.340 0.080 0.000 0.284 39 L C -0.312 176.570 176.870 0.021 0.000 1.023 39 L CA -0.692 54.140 54.840 -0.014 0.000 0.810 39 L CB 1.244 43.280 42.059 -0.038 0.000 1.231 39 L HN 0.119 nan 8.230 nan 0.000 0.423 40 L N 3.526 124.775 121.223 0.044 0.000 2.346 40 L HA 0.546 4.933 4.340 0.080 0.000 0.274 40 L C -0.301 176.596 176.870 0.046 0.000 1.007 40 L CA -0.677 54.186 54.840 0.039 0.000 0.818 40 L CB 2.207 44.273 42.059 0.012 0.000 1.284 40 L HN 0.535 nan 8.230 nan 0.000 0.424 41 K N 3.365 123.749 120.400 -0.026 0.000 2.367 41 K HA 0.259 4.627 4.320 0.080 0.000 0.263 41 K C -0.325 176.156 176.600 -0.199 0.000 1.000 41 K CA -0.454 55.680 56.287 -0.255 0.000 0.891 41 K CB 0.563 33.001 32.500 -0.104 0.000 1.117 41 K HN 0.628 nan 8.250 nan 0.000 0.443 42 N N 3.370 121.927 118.700 -0.239 0.000 2.716 42 N HA -0.241 4.547 4.740 0.080 0.000 0.250 42 N C 0.587 176.057 175.510 -0.067 0.000 1.033 42 N CA 1.441 54.415 53.050 -0.126 0.000 0.727 42 N CB -1.112 37.309 38.487 -0.109 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -0.473 108.297 108.800 -0.050 0.000 2.336 43 G HA2 -0.369 3.639 3.960 0.080 0.000 0.233 43 G HA3 -0.369 3.639 3.960 0.080 0.000 0.233 43 G C -0.100 174.788 174.900 -0.020 0.000 1.053 43 G CA 0.649 45.734 45.100 -0.025 0.000 0.625 43 G HN 0.665 nan 8.290 nan 0.000 0.511 44 E N 1.079 121.265 120.200 -0.024 0.000 2.366 44 E HA 0.469 4.866 4.350 0.080 0.000 0.266 44 E C 0.704 177.302 176.600 -0.003 0.000 1.051 44 E CA -0.776 55.617 56.400 -0.012 0.000 0.884 44 E CB 0.427 30.120 29.700 -0.011 0.000 1.006 44 E HN 0.427 nan 8.360 nan 0.000 0.417 45 R N 4.173 124.674 120.500 0.001 0.000 2.543 45 R HA 0.189 4.577 4.340 0.080 0.000 0.277 45 R C -0.371 175.938 176.300 0.015 0.000 1.074 45 R CA -0.286 55.818 56.100 0.006 0.000 1.076 45 R CB 0.457 30.758 30.300 0.002 0.000 0.993 45 R HN 0.534 nan 8.270 nan 0.000 0.459 46 I N 4.263 124.846 120.570 0.022 0.000 2.365 46 I HA 0.049 4.267 4.170 0.080 0.000 0.291 46 I C 1.005 177.131 176.117 0.016 0.000 1.004 46 I CA -0.255 61.062 61.300 0.028 0.000 1.311 46 I CB 1.826 39.850 38.000 0.041 0.000 1.401 46 I HN 0.773 nan 8.210 nan 0.000 0.491 47 E N 4.187 124.395 120.200 0.012 0.000 2.004 47 E HA -0.082 4.316 4.350 0.080 0.000 0.192 47 E C 0.828 177.423 176.600 -0.008 0.000 0.987 47 E CA 0.622 57.024 56.400 0.004 0.000 0.822 47 E CB 0.028 29.730 29.700 0.003 0.000 0.779 47 E HN 0.312 nan 8.360 nan 0.000 0.458 48 K N 2.415 122.806 120.400 -0.014 0.000 1.985 48 K HA 0.032 4.400 4.320 0.080 0.000 0.234 48 K C -1.420 175.144 176.600 -0.061 0.000 1.140 48 K CA 0.313 56.580 56.287 -0.033 0.000 1.141 48 K CB -0.771 31.716 32.500 -0.022 0.000 1.165 48 K HN -0.045 nan 8.250 nan 0.000 0.301 49 V N 3.541 123.406 119.914 -0.081 0.000 2.525 49 V HA 0.294 4.462 4.120 0.080 0.000 0.299 49 V C -0.081 175.873 176.094 -0.234 0.000 1.034 49 V CA -0.960 61.260 62.300 -0.134 0.000 0.863 49 V CB 1.791 33.600 31.823 -0.023 0.000 0.999 49 V HN 0.493 nan 8.190 nan 0.000 0.423 50 E N 2.645 122.532 120.200 -0.522 0.000 2.254 50 E HA 0.767 5.165 4.350 0.080 0.000 0.258 50 E C -1.121 175.040 176.600 -0.731 0.000 1.033 50 E CA -0.828 55.185 56.400 -0.645 0.000 0.893 50 E CB 1.825 31.123 29.700 -0.671 0.000 1.204 50 E HN 0.979 nan 8.360 nan 0.000 0.425 51 H N -2.388 116.394 119.070 -0.479 0.000 2.996 51 H HA 0.379 4.981 4.556 0.077 0.000 0.368 51 H C -0.716 174.562 175.328 -0.083 0.000 1.185 51 H CA -1.069 54.703 56.048 -0.459 0.000 1.160 51 H CB 0.671 29.727 29.762 -1.177 0.000 1.820 51 H HN 0.435 nan 8.280 nan 0.000 0.547 52 S N 1.355 117.199 115.700 0.239 0.000 2.598 52 S HA 0.046 4.563 4.470 0.080 0.000 0.256 52 S C -0.195 174.527 174.600 0.203 0.000 1.350 52 S CA -0.390 57.922 58.200 0.185 0.000 0.984 52 S CB 0.262 63.565 63.200 0.171 0.000 0.930 52 S HN 0.706 nan 8.310 nan 0.000 0.577 53 D N 0.872 121.337 120.400 0.108 0.000 2.304 53 D HA 0.195 4.883 4.640 0.080 0.000 0.250 53 D C 0.114 176.434 176.300 0.033 0.000 1.107 53 D CA -0.385 53.664 54.000 0.083 0.000 0.885 53 D CB 0.682 41.505 40.800 0.039 0.000 1.192 53 D HN 0.501 nan 8.370 nan 0.000 0.436 54 L N 2.301 123.544 121.223 0.033 0.000 2.667 54 L HA -0.024 4.364 4.340 0.080 0.000 0.278 54 L C 0.115 176.977 176.870 -0.012 0.000 1.217 54 L CA 1.116 55.951 54.840 -0.008 0.000 0.935 54 L CB -0.079 41.963 42.059 -0.027 0.000 1.193 54 L HN 0.290 nan 8.230 nan 0.000 0.493 55 S N 3.935 119.541 115.700 -0.156 0.000 2.607 55 S HA 0.857 5.375 4.470 0.080 0.000 0.273 55 S C -1.010 173.373 174.600 -0.361 0.000 1.148 55 S CA -0.589 57.415 58.200 -0.326 0.000 0.833 55 S CB 0.841 63.679 63.200 -0.604 0.000 1.130 55 S HN 0.508 nan 8.310 nan 0.000 0.470 56 F N 0.305 120.124 119.950 -0.218 0.000 2.650 56 F HA 0.884 5.441 4.527 0.051 0.000 0.320 56 F C 0.133 176.061 175.800 0.213 0.000 1.091 56 F CA -0.942 57.034 58.000 -0.040 0.000 0.962 56 F CB 0.687 39.518 39.000 -0.282 0.000 1.363 56 F HN 0.538 nan 8.300 nan 0.000 0.482 57 S N -0.292 115.600 115.700 0.319 0.000 2.718 57 S HA 0.433 4.951 4.470 0.080 0.000 0.292 57 S C 0.685 175.245 174.600 -0.068 0.000 1.125 57 S CA -0.841 57.414 58.200 0.092 0.000 1.013 57 S CB 1.176 64.403 63.200 0.046 0.000 1.192 57 S HN 0.708 nan 8.310 nan 0.000 0.535 58 K N 0.855 121.163 120.400 -0.153 0.000 2.152 58 K HA -0.152 4.216 4.320 0.080 0.000 0.206 58 K C 0.799 177.126 176.600 -0.455 0.000 1.048 58 K CA 1.843 57.958 56.287 -0.286 0.000 0.933 58 K CB -0.471 31.917 32.500 -0.187 0.000 0.721 58 K HN 0.777 nan 8.250 nan 0.000 0.447 59 D N -2.021 118.215 120.400 -0.273 0.000 2.325 59 D HA -0.074 4.614 4.640 0.080 0.000 0.225 59 D C -0.301 175.943 176.300 -0.092 0.000 1.096 59 D CA -0.187 53.689 54.000 -0.206 0.000 0.844 59 D CB -0.457 40.324 40.800 -0.030 0.000 0.925 59 D HN 0.364 nan 8.370 nan 0.000 0.513 60 W N -0.089 121.218 121.300 0.012 0.000 2.062 60 W HA -0.299 4.385 4.660 0.040 0.000 0.257 60 W C 0.209 176.541 176.519 -0.312 0.000 1.024 60 W CA 0.455 57.693 57.345 -0.179 0.000 0.471 60 W CB -2.597 26.708 29.460 -0.258 0.000 2.039 60 W HN 0.178 nan 8.180 nan 0.000 1.321 61 S N 0.740 116.451 115.700 0.018 0.000 2.564 61 S HA 0.556 5.074 4.470 0.080 0.000 0.278 61 S C -0.023 174.447 174.600 -0.216 0.000 1.333 61 S CA -0.662 57.498 58.200 -0.067 0.000 1.048 61 S CB 0.884 64.115 63.200 0.052 0.000 0.900 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 1.210 120.961 119.950 -0.330 0.000 2.368 62 F HA 0.550 5.120 4.527 0.072 0.000 0.308 62 F C 0.247 175.871 175.800 -0.294 0.000 1.198 62 F CA -0.502 57.208 58.000 -0.483 0.000 1.130 62 F CB 0.505 38.877 39.000 -1.048 0.000 1.300 62 F HN 0.784 nan 8.300 nan 0.000 0.537 63 Y N -0.746 119.605 120.300 0.085 0.000 2.357 63 Y HA 0.682 5.280 4.550 0.079 0.000 0.319 63 Y C -2.291 173.789 175.900 0.300 0.000 1.225 63 Y CA -1.694 56.528 58.100 0.202 0.000 1.095 63 Y CB 0.177 38.724 38.460 0.145 0.000 1.302 63 Y HN 0.452 nan 8.280 nan 0.000 0.429 64 L N 4.573 126.080 121.223 0.473 0.000 2.354 64 L HA 0.683 5.071 4.340 0.080 0.000 0.264 64 L C -1.384 175.798 176.870 0.520 0.000 1.008 64 L CA -1.321 53.759 54.840 0.400 0.000 0.819 64 L CB 2.372 44.650 42.059 0.365 0.000 1.339 64 L HN 0.731 nan 8.230 nan 0.000 0.420 65 L N 1.585 123.082 121.223 0.457 0.000 2.313 65 L HA 0.515 4.903 4.340 0.080 0.000 0.283 65 L C -1.507 175.601 176.870 0.396 0.000 1.013 65 L CA -0.016 55.124 54.840 0.501 0.000 0.816 65 L CB 1.064 43.353 42.059 0.384 0.000 1.236 65 L HN 0.261 nan 8.230 nan 0.000 0.419 66 Y N 5.930 126.388 120.300 0.264 0.000 2.334 66 Y HA 0.551 5.149 4.550 0.080 0.000 0.336 66 Y C -0.548 175.433 175.900 0.135 0.000 0.960 66 Y CA -0.340 57.856 58.100 0.160 0.000 1.164 66 Y CB 0.958 39.449 38.460 0.052 0.000 1.155 66 Y HN 0.602 nan 8.280 nan 0.000 0.478 67 Y N -0.195 120.137 120.300 0.053 0.000 2.665 67 Y HA 0.913 5.510 4.550 0.078 0.000 0.336 67 Y C -0.550 175.393 175.900 0.072 0.000 1.085 67 Y CA -1.657 56.450 58.100 0.011 0.000 1.096 67 Y CB 1.890 40.326 38.460 -0.041 0.000 1.301 67 Y HN 0.434 nan 8.280 nan 0.000 0.493 68 T N 0.001 114.678 114.554 0.204 0.000 2.907 68 T HA 0.263 4.661 4.350 0.080 0.000 0.344 68 T C -1.891 172.883 174.700 0.123 0.000 1.675 68 T CA -0.757 61.403 62.100 0.100 0.000 1.076 68 T CB 1.253 70.081 68.868 -0.067 0.000 1.483 68 T HN 0.813 nan 8.240 nan 0.000 0.487 69 E N 1.970 122.122 120.200 -0.080 0.000 2.338 69 E HA 0.600 4.998 4.350 0.080 0.000 0.272 69 E C -0.605 175.957 176.600 -0.062 0.000 1.029 69 E CA -0.261 55.901 56.400 -0.395 0.000 0.872 69 E CB 0.627 30.049 29.700 -0.464 0.000 1.015 69 E HN 0.437 nan 8.360 nan 0.000 0.417 70 F N -1.062 118.659 119.950 -0.382 0.000 2.773 70 F HA 0.538 5.113 4.527 0.080 0.000 0.314 70 F C -1.448 174.197 175.800 -0.258 0.000 1.160 70 F CA -1.206 56.609 58.000 -0.309 0.000 0.920 70 F CB 1.116 39.828 39.000 -0.481 0.000 1.323 70 F HN 0.124 nan 8.300 nan 0.000 0.457 71 T N 2.911 117.090 114.554 -0.625 0.000 2.930 71 T HA 0.507 4.905 4.350 0.080 0.000 0.313 71 T C -2.892 171.493 174.700 -0.525 0.000 1.019 71 T CA -1.069 60.655 62.100 -0.628 0.000 1.004 71 T CB 1.418 70.126 68.868 -0.268 0.000 0.987 71 T HN 0.389 nan 8.240 nan 0.000 0.456 72 P HA 0.246 nan 4.420 nan 0.000 0.266 72 P C -0.344 176.986 177.300 0.050 0.000 1.193 72 P CA 0.130 63.155 63.100 -0.125 0.000 0.770 72 P CB 0.500 32.205 31.700 0.008 0.000 0.836 73 T N 0.427 115.102 114.554 0.201 0.000 2.923 73 T HA 0.109 4.507 4.350 0.080 0.000 0.311 73 T C 0.867 175.666 174.700 0.165 0.000 1.183 73 T CA -0.428 61.757 62.100 0.142 0.000 1.020 73 T CB 1.689 70.635 68.868 0.130 0.000 1.165 73 T HN 0.457 nan 8.240 nan 0.000 0.482 74 E N 1.832 122.094 120.200 0.103 0.000 2.038 74 E HA -0.172 4.226 4.350 0.080 0.000 0.195 74 E C 1.923 178.575 176.600 0.087 0.000 1.000 74 E CA 1.311 57.762 56.400 0.086 0.000 0.803 74 E CB 0.072 29.803 29.700 0.052 0.000 0.750 74 E HN 0.395 nan 8.360 nan 0.000 0.448 75 K N 1.024 121.467 120.400 0.071 0.000 2.283 75 K HA -0.089 4.279 4.320 0.080 0.000 0.202 75 K C -0.319 176.316 176.600 0.057 0.000 1.048 75 K CA 0.690 57.009 56.287 0.053 0.000 0.948 75 K CB -0.192 32.329 32.500 0.035 0.000 0.742 75 K HN 0.173 nan 8.250 nan 0.000 0.458 76 D N 1.905 122.362 120.400 0.094 0.000 2.304 76 D HA 0.104 4.792 4.640 0.080 0.000 0.247 76 D C -0.537 175.814 176.300 0.084 0.000 1.089 76 D CA 0.192 54.220 54.000 0.046 0.000 0.910 76 D CB 1.054 41.892 40.800 0.063 0.000 1.199 76 D HN 0.124 nan 8.370 nan 0.000 0.426 77 E N 1.203 121.348 120.200 -0.092 0.000 2.210 77 E HA 0.342 4.740 4.350 0.080 0.000 0.266 77 E C -1.034 175.452 176.600 -0.189 0.000 0.883 77 E CA -0.666 55.746 56.400 0.021 0.000 0.761 77 E CB 1.650 31.368 29.700 0.029 0.000 1.156 77 E HN 0.330 nan 8.360 nan 0.000 0.412 78 Y N 0.685 121.145 120.300 0.267 0.000 2.524 78 Y HA 0.742 5.340 4.550 0.080 0.000 0.344 78 Y C 0.119 176.106 175.900 0.145 0.000 1.012 78 Y CA -0.716 57.462 58.100 0.130 0.000 1.068 78 Y CB 2.273 40.709 38.460 -0.039 0.000 1.249 78 Y HN 0.618 nan 8.280 nan 0.000 0.468 79 A N 0.457 123.393 122.820 0.195 0.000 2.602 79 A HA 0.671 5.039 4.320 0.080 0.000 0.290 79 A C -1.908 175.716 177.584 0.067 0.000 1.114 79 A CA -0.734 51.387 52.037 0.140 0.000 0.683 79 A CB 1.124 20.185 19.000 0.101 0.000 1.281 79 A HN 0.813 nan 8.150 nan 0.000 0.416 80 c N 0.694 119.323 118.600 0.047 0.000 2.345 80 c HA 0.810 5.428 4.570 0.080 0.000 0.323 80 c C 0.096 174.170 174.090 -0.027 0.000 1.276 80 c CA -0.428 55.897 56.329 -0.007 0.000 1.543 80 c CB 0.148 42.652 42.510 -0.009 0.000 2.211 80 c HN 0.861 nan 8.230 nan 0.000 0.493 81 R N 4.523 124.988 120.500 -0.059 0.000 2.393 81 R HA 0.819 5.207 4.340 0.080 0.000 0.310 81 R C -1.494 174.734 176.300 -0.119 0.000 0.968 81 R CA -0.304 55.756 56.100 -0.065 0.000 0.867 81 R CB 1.311 31.582 30.300 -0.049 0.000 1.124 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 3.402 123.246 119.914 -0.116 0.000 2.876 82 V HA 0.486 4.654 4.120 0.080 0.000 0.312 82 V C -0.852 175.169 176.094 -0.121 0.000 1.085 82 V CA -0.977 61.222 62.300 -0.169 0.000 0.945 82 V CB 2.407 34.107 31.823 -0.206 0.000 1.017 82 V HN 0.870 nan 8.190 nan 0.000 0.428 83 N N 0.779 119.401 118.700 -0.131 0.000 2.264 83 N HA 0.647 5.435 4.740 0.080 0.000 0.288 83 N C -1.402 174.108 175.510 0.000 0.000 1.094 83 N CA -0.603 52.413 53.050 -0.056 0.000 0.817 83 N CB 1.952 40.412 38.487 -0.045 0.000 1.604 83 N HN 0.941 nan 8.380 nan 0.000 0.473 84 H N 0.113 119.128 119.070 -0.092 0.000 2.948 84 H HA 0.181 4.785 4.556 0.079 0.000 0.315 84 H C 0.529 175.847 175.328 -0.018 0.000 1.360 84 H CA -0.710 55.301 56.048 -0.063 0.000 1.125 84 H CB 1.198 30.917 29.762 -0.071 0.000 1.844 84 H HN 0.302 nan 8.280 nan 0.000 0.529 85 V N -0.579 119.122 119.914 -0.355 0.000 2.515 85 V HA -0.161 4.007 4.120 0.080 0.000 0.250 85 V C 2.034 178.049 176.094 -0.131 0.000 1.058 85 V CA 2.157 64.323 62.300 -0.224 0.000 1.064 85 V CB -1.525 30.148 31.823 -0.249 0.000 0.675 85 V HN 0.833 nan 8.190 nan 0.000 0.461 86 T N -1.321 113.160 114.554 -0.121 0.000 3.098 86 T HA 0.158 4.556 4.350 0.080 0.000 0.266 86 T C 0.548 175.279 174.700 0.052 0.000 1.145 86 T CA 0.552 62.672 62.100 0.033 0.000 1.092 86 T CB -0.734 68.240 68.868 0.177 0.000 0.908 86 T HN 0.472 nan 8.240 nan 0.000 0.526 87 L N 2.128 123.377 121.223 0.043 0.000 2.305 87 L HA 0.404 4.792 4.340 0.080 0.000 0.284 87 L C 1.519 178.395 176.870 0.009 0.000 1.013 87 L CA -0.706 54.153 54.840 0.031 0.000 0.819 87 L CB 1.887 43.966 42.059 0.033 0.000 1.227 87 L HN 0.155 nan 8.230 nan 0.000 0.417 88 S N 1.982 117.687 115.700 0.007 0.000 2.383 88 S HA -0.112 4.405 4.470 0.080 0.000 0.227 88 S C 0.496 175.095 174.600 -0.002 0.000 1.026 88 S CA 0.449 58.650 58.200 0.000 0.000 0.981 88 S CB -0.128 63.074 63.200 0.002 0.000 0.818 88 S HN 0.753 nan 8.310 nan 0.000 0.472 89 Q N 0.095 119.894 119.800 -0.001 0.000 2.416 89 Q HA 0.624 5.012 4.340 0.080 0.000 0.281 89 Q C -3.458 172.538 176.000 -0.007 0.000 1.067 89 Q CA -2.687 53.114 55.803 -0.005 0.000 0.809 89 Q CB 0.982 29.718 28.738 -0.003 0.000 1.418 89 Q HN -0.085 nan 8.270 nan 0.000 0.411 90 P HA -0.066 nan 4.420 nan 0.000 0.258 90 P C -1.139 176.150 177.300 -0.019 0.000 1.172 90 P CA 0.211 63.297 63.100 -0.023 0.000 0.762 90 P CB 0.311 31.996 31.700 -0.026 0.000 0.764 91 K N 4.606 124.991 120.400 -0.024 0.000 2.258 91 K HA 0.364 4.732 4.320 0.080 0.000 0.284 91 K C -0.727 175.862 176.600 -0.018 0.000 1.051 91 K CA 0.010 56.288 56.287 -0.016 0.000 0.923 91 K CB 0.000 32.490 32.500 -0.016 0.000 1.046 91 K HN 0.341 nan 8.250 nan 0.000 0.474 92 I N 4.929 125.497 120.570 -0.003 0.000 2.406 92 I HA 0.307 4.525 4.170 0.080 0.000 0.290 92 I C -0.889 175.242 176.117 0.024 0.000 0.999 92 I CA -1.294 60.009 61.300 0.005 0.000 1.124 92 I CB 1.938 39.942 38.000 0.007 0.000 1.289 92 I HN 0.250 nan 8.210 nan 0.000 0.441 93 V N 6.651 126.588 119.914 0.038 0.000 2.448 93 V HA 0.343 4.511 4.120 0.080 0.000 0.295 93 V C 0.010 176.165 176.094 0.102 0.000 1.025 93 V CA -0.914 61.426 62.300 0.066 0.000 0.859 93 V CB 1.945 33.813 31.823 0.076 0.000 0.988 93 V HN 0.639 nan 8.190 nan 0.000 0.431 94 K N 2.987 123.453 120.400 0.111 0.000 2.144 94 K HA 0.264 4.632 4.320 0.080 0.000 0.270 94 K C -0.715 176.025 176.600 0.233 0.000 1.005 94 K CA -0.477 55.903 56.287 0.154 0.000 0.932 94 K CB 1.392 33.955 32.500 0.105 0.000 1.021 94 K HN 0.667 nan 8.250 nan 0.000 0.462 95 W N 3.548 124.905 121.300 0.094 0.000 2.272 95 W HA 0.103 4.811 4.660 0.080 0.000 0.318 95 W C -0.627 175.963 176.519 0.118 0.000 1.255 95 W CA -0.111 57.302 57.345 0.114 0.000 1.200 95 W CB 0.621 30.164 29.460 0.138 0.000 1.170 95 W HN 0.431 nan 8.180 nan 0.000 0.549 96 D N 5.668 125.839 120.400 -0.383 0.000 2.505 96 D HA 0.143 4.831 4.640 0.080 0.000 0.250 96 D C 0.666 176.538 176.300 -0.714 0.000 1.164 96 D CA -0.627 53.077 54.000 -0.495 0.000 0.870 96 D CB 1.171 41.868 40.800 -0.171 0.000 1.160 96 D HN 0.666 nan 8.370 nan 0.000 0.549 97 R N 2.096 122.016 120.500 -0.966 0.000 2.845 97 R HA 0.061 4.449 4.340 0.080 0.000 0.220 97 R C -0.738 175.462 176.300 -0.167 0.000 1.528 97 R CA 0.471 56.236 56.100 -0.558 0.000 1.374 97 R CB -0.109 29.889 30.300 -0.503 0.000 1.104 97 R HN 0.121 nan 8.270 nan 0.000 0.510 98 D N 0.051 120.374 120.400 -0.129 0.000 2.563 98 D HA 0.195 4.883 4.640 0.080 0.000 0.256 98 D C 0.042 176.338 176.300 -0.008 0.000 1.400 98 D CA 0.001 53.975 54.000 -0.043 0.000 0.800 98 D CB 0.424 41.191 40.800 -0.055 0.000 1.145 98 D HN 0.243 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.611 119.600 0.018 0.000 2.572 99 M HA 0.000 4.528 4.480 0.080 0.000 0.227 99 M CA 0.000 55.330 55.300 0.051 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411