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_E 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 0.000 176.279 176.300 -0.035 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 0 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 1 I N 2.262 122.790 120.570 -0.070 0.000 2.752 1 I HA -0.075 4.095 4.170 0.000 0.000 0.289 1 I C -0.029 176.083 176.117 -0.008 0.000 1.197 1 I CA 1.009 62.266 61.300 -0.072 0.000 1.432 1 I CB 0.310 38.205 38.000 -0.174 0.000 1.359 1 I HN 0.539 nan 8.210 nan 0.000 0.571 2 Q N 6.900 126.726 119.800 0.043 0.000 2.533 2 Q HA 0.382 4.722 4.340 0.000 0.000 0.251 2 Q C -0.928 175.173 176.000 0.168 0.000 0.966 2 Q CA -0.597 55.276 55.803 0.116 0.000 0.714 2 Q CB 1.748 30.519 28.738 0.055 0.000 1.284 2 Q HN 0.530 nan 8.270 nan 0.000 0.478 3 R N 0.845 121.506 120.500 0.267 0.000 2.297 3 R HA 0.309 4.650 4.340 0.000 0.000 0.308 3 R C 0.047 176.558 176.300 0.352 0.000 1.029 3 R CA -0.136 56.118 56.100 0.257 0.000 0.929 3 R CB 1.421 31.863 30.300 0.237 0.000 1.046 3 R HN 0.269 nan 8.270 nan 0.000 0.461 4 T N 4.539 119.243 114.554 0.251 0.000 2.817 4 T HA 0.293 4.644 4.350 0.000 0.000 0.293 4 T C -2.114 172.686 174.700 0.167 0.000 0.964 4 T CA -1.940 60.301 62.100 0.235 0.000 1.085 4 T CB 0.830 69.791 68.868 0.156 0.000 0.921 4 T HN 0.364 nan 8.240 nan 0.000 0.502 5 P HA 0.163 nan 4.420 nan 0.000 0.267 5 P C -0.817 176.489 177.300 0.010 0.000 1.205 5 P CA -0.167 62.944 63.100 0.018 0.000 0.765 5 P CB 0.510 32.019 31.700 -0.318 0.000 0.828 6 K N 3.576 123.997 120.400 0.034 0.000 2.201 6 K HA 0.449 4.769 4.320 0.000 0.000 0.278 6 K C 0.123 176.718 176.600 -0.008 0.000 1.027 6 K CA -0.618 55.683 56.287 0.024 0.000 0.909 6 K CB 0.807 33.331 32.500 0.041 0.000 1.062 6 K HN 0.470 nan 8.250 nan 0.000 0.465 7 I N 2.898 123.478 120.570 0.016 0.000 2.354 7 I HA 0.171 4.342 4.170 0.000 0.000 0.292 7 I C -0.189 175.998 176.117 0.117 0.000 0.989 7 I CA -0.532 60.788 61.300 0.034 0.000 1.188 7 I CB 1.457 39.461 38.000 0.008 0.000 1.342 7 I HN 0.357 nan 8.210 nan 0.000 0.457 8 Q N 5.463 125.391 119.800 0.212 0.000 2.290 8 Q HA 0.431 4.771 4.340 0.000 0.000 0.269 8 Q C -1.391 174.888 176.000 0.464 0.000 1.016 8 Q CA -0.501 55.500 55.803 0.330 0.000 0.754 8 Q CB 3.478 32.438 28.738 0.369 0.000 1.247 8 Q HN 0.481 nan 8.270 nan 0.000 0.451 9 V N 5.601 125.755 119.914 0.400 0.000 2.384 9 V HA 0.693 4.813 4.120 0.000 0.000 0.287 9 V C -1.622 174.792 176.094 0.534 0.000 1.020 9 V CA -0.125 62.373 62.300 0.330 0.000 0.850 9 V CB 0.612 32.569 31.823 0.224 0.000 0.987 9 V HN 0.728 nan 8.190 nan 0.000 0.436 10 Y N 2.720 123.137 120.300 0.195 0.000 2.853 10 Y HA 0.839 5.390 4.550 0.000 0.000 0.326 10 Y C -0.501 175.446 175.900 0.078 0.000 1.384 10 Y CA -0.845 57.431 58.100 0.292 0.000 1.077 10 Y CB 0.948 39.544 38.460 0.227 0.000 1.395 10 Y HN 0.606 nan 8.280 nan 0.000 0.451 11 S N 0.206 116.100 115.700 0.323 0.000 2.568 11 S HA 0.482 4.952 4.470 0.000 0.000 0.302 11 S C 0.543 175.290 174.600 0.245 0.000 1.082 11 S CA -0.616 57.678 58.200 0.156 0.000 1.009 11 S CB 2.442 65.856 63.200 0.355 0.000 1.069 11 S HN 1.032 nan 8.310 nan 0.000 0.500 12 R N 0.838 121.426 120.500 0.147 0.000 2.080 12 R HA -0.065 4.276 4.340 0.000 0.000 0.236 12 R C 0.207 176.427 176.300 -0.134 0.000 1.137 12 R CA 1.355 57.449 56.100 -0.011 0.000 0.943 12 R CB -0.272 29.981 30.300 -0.078 0.000 0.846 12 R HN 0.799 nan 8.270 nan 0.000 0.431 13 H N -0.390 118.801 119.070 0.200 0.000 2.616 13 H HA 0.329 4.885 4.556 0.000 0.000 0.353 13 H C -2.279 173.163 175.328 0.191 0.000 1.170 13 H CA -2.605 53.539 56.048 0.160 0.000 1.212 13 H CB 1.276 31.112 29.762 0.124 0.000 1.653 13 H HN 0.083 nan 8.280 nan 0.000 0.537 14 P HA 0.006 nan 4.420 nan 0.000 0.265 14 P C -0.513 176.934 177.300 0.245 0.000 1.193 14 P CA 0.045 63.287 63.100 0.236 0.000 0.765 14 P CB 0.382 32.178 31.700 0.160 0.000 0.823 15 A N 3.799 126.804 122.820 0.307 0.000 2.498 15 A HA 0.179 4.499 4.320 0.000 0.000 0.239 15 A C 0.045 177.726 177.584 0.162 0.000 1.068 15 A CA 0.250 52.468 52.037 0.301 0.000 0.766 15 A CB -0.138 19.182 19.000 0.533 0.000 1.003 15 A HN 0.579 nan 8.150 nan 0.000 0.497 16 E N 2.347 122.605 120.200 0.096 0.000 2.361 16 E HA 0.116 4.467 4.350 0.000 0.000 0.270 16 E C -1.306 175.307 176.600 0.021 0.000 0.911 16 E CA -0.916 55.515 56.400 0.050 0.000 0.818 16 E CB 1.052 30.767 29.700 0.026 0.000 1.332 16 E HN 0.696 nan 8.360 nan 0.000 0.402 17 N N 1.727 120.450 118.700 0.039 0.000 2.365 17 N HA -0.014 4.726 4.740 0.000 0.000 0.265 17 N C 1.021 176.525 175.510 -0.009 0.000 1.288 17 N CA 1.716 54.781 53.050 0.024 0.000 0.869 17 N CB 1.142 39.656 38.487 0.044 0.000 1.071 17 N HN 0.982 nan 8.380 nan 0.000 0.480 18 G N 2.218 110.995 108.800 -0.039 0.000 2.376 18 G HA2 -0.240 3.721 3.960 0.000 0.000 0.208 18 G HA3 -0.240 3.721 3.960 0.000 0.000 0.208 18 G C -0.133 174.720 174.900 -0.078 0.000 1.032 18 G CA -0.390 44.681 45.100 -0.048 0.000 0.641 18 G HN 0.525 nan 8.290 nan 0.000 0.503 19 K N 1.501 121.849 120.400 -0.086 0.000 2.218 19 K HA 0.553 4.873 4.320 0.000 0.000 0.276 19 K C 0.296 176.792 176.600 -0.173 0.000 1.022 19 K CA 0.070 56.294 56.287 -0.105 0.000 0.946 19 K CB 1.657 34.112 32.500 -0.075 0.000 1.000 19 K HN 0.176 nan 8.250 nan 0.000 0.468 20 S N 1.846 117.443 115.700 -0.171 0.000 2.572 20 S HA 0.091 4.561 4.470 0.000 0.000 0.279 20 S C -0.155 174.318 174.600 -0.212 0.000 1.341 20 S CA -0.193 57.875 58.200 -0.220 0.000 1.043 20 S CB 0.192 63.286 63.200 -0.175 0.000 0.887 20 S HN 0.633 nan 8.310 nan 0.000 0.516 21 N N 1.001 119.544 118.700 -0.262 0.000 3.449 21 N HA 0.464 5.204 4.740 0.000 0.000 0.312 21 N C -2.073 173.472 175.510 0.059 0.000 1.582 21 N CA -0.473 52.563 53.050 -0.023 0.000 0.850 21 N CB 0.856 39.309 38.487 -0.056 0.000 1.822 21 N HN 0.546 nan 8.380 nan 0.000 0.577 22 F N 1.166 121.334 119.950 0.363 0.000 2.536 22 F HA 0.446 4.973 4.527 0.000 0.000 0.322 22 F C -0.312 175.464 175.800 -0.040 0.000 1.144 22 F CA -0.732 57.399 58.000 0.218 0.000 0.924 22 F CB 1.605 40.672 39.000 0.113 0.000 1.181 22 F HN 0.212 nan 8.300 nan 0.000 0.438 23 L N 5.922 126.903 121.223 -0.403 0.000 2.260 23 L HA 0.463 4.803 4.340 0.000 0.000 0.289 23 L C -0.690 175.889 176.870 -0.486 0.000 1.057 23 L CA -0.024 54.207 54.840 -1.015 0.000 0.811 23 L CB 0.043 40.994 42.059 -1.847 0.000 1.184 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.636 122.014 118.700 -0.537 0.000 2.430 24 N HA 0.455 5.195 4.740 0.000 0.000 0.298 24 N C -1.360 173.897 175.510 -0.422 0.000 1.130 24 N CA -0.381 52.369 53.050 -0.500 0.000 0.894 24 N CB 1.887 39.806 38.487 -0.947 0.000 1.209 24 N HN 0.604 nan 8.380 nan 0.000 0.503 25 c N 2.815 121.349 118.600 -0.110 0.000 2.571 25 c HA 0.374 4.944 4.570 0.000 0.000 0.343 25 c C -1.278 172.973 174.090 0.268 0.000 1.082 25 c CA -0.769 55.599 56.329 0.066 0.000 1.339 25 c CB -1.200 41.328 42.510 0.029 0.000 1.893 25 c HN 0.684 nan 8.230 nan 0.000 0.445 26 Y N 6.741 127.192 120.300 0.250 0.000 2.353 26 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 26 Y C -0.071 175.969 175.900 0.233 0.000 0.972 26 Y CA -0.594 57.691 58.100 0.310 0.000 1.157 26 Y CB 1.252 39.972 38.460 0.434 0.000 1.157 26 Y HN 0.678 nan 8.280 nan 0.000 0.495 27 V N 3.750 123.588 119.914 -0.127 0.000 2.435 27 V HA 0.926 5.046 4.120 0.000 0.000 0.290 27 V C -0.490 175.496 176.094 -0.180 0.000 1.030 27 V CA -0.270 61.922 62.300 -0.180 0.000 0.881 27 V CB 0.789 32.476 31.823 -0.227 0.000 0.983 27 V HN 0.843 nan 8.190 nan 0.000 0.445 28 S N 1.850 117.503 115.700 -0.078 0.000 2.607 28 S HA 0.836 5.306 4.470 0.000 0.000 0.273 28 S C 0.642 175.376 174.600 0.222 0.000 1.148 28 S CA -0.023 58.219 58.200 0.070 0.000 0.833 28 S CB 1.249 64.300 63.200 -0.249 0.000 1.130 28 S HN 2.598 nan 8.310 nan 0.000 0.470 29 G N 0.382 109.291 108.800 0.182 0.000 2.166 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 29 G C -0.148 174.879 174.900 0.212 0.000 0.986 29 G CA 0.728 45.916 45.100 0.148 0.000 0.683 29 G HN 1.615 nan 8.290 nan 0.000 0.527 30 F N -0.815 119.188 119.950 0.089 0.000 2.380 30 F HA 0.897 5.424 4.527 0.001 0.000 0.319 30 F C 0.260 176.241 175.800 0.303 0.000 1.113 30 F CA -1.766 56.283 58.000 0.081 0.000 1.056 30 F CB 1.119 39.958 39.000 -0.267 0.000 1.289 30 F HN 0.225 nan 8.300 nan 0.000 0.515 31 H N 0.661 120.030 119.070 0.499 0.000 3.153 31 H HA 0.251 4.807 4.556 0.000 0.000 0.323 31 H C -3.044 172.576 175.328 0.487 0.000 1.096 31 H CA -1.470 54.847 56.048 0.449 0.000 1.385 31 H CB 2.507 32.393 29.762 0.206 0.000 2.027 31 H HN 0.492 nan 8.280 nan 0.000 0.499 32 P HA 0.007 nan 4.420 nan 0.000 0.280 32 P C 0.678 178.187 177.300 0.347 0.000 1.278 32 P CA 0.089 63.453 63.100 0.441 0.000 0.787 32 P CB 0.772 32.639 31.700 0.279 0.000 1.163 33 S N -2.887 112.691 115.700 -0.203 0.000 2.496 33 S HA -0.031 4.439 4.470 0.000 0.000 0.224 33 S C 0.757 175.388 174.600 0.053 0.000 0.996 33 S CA 0.159 58.072 58.200 -0.479 0.000 0.927 33 S CB -0.823 61.432 63.200 -1.575 0.000 0.774 33 S HN 0.377 nan 8.310 nan 0.000 0.524 34 D N 1.742 122.191 120.400 0.081 0.000 2.451 34 D HA 0.287 4.927 4.640 0.000 0.000 0.254 34 D C -0.628 175.774 176.300 0.170 0.000 1.204 34 D CA 0.468 54.518 54.000 0.083 0.000 0.896 34 D CB 0.083 40.919 40.800 0.060 0.000 1.136 34 D HN 0.486 nan 8.370 nan 0.000 0.499 35 I N 2.240 122.827 120.570 0.029 0.000 2.743 35 I HA 0.186 4.357 4.170 0.000 0.000 0.292 35 I C -1.094 174.929 176.117 -0.157 0.000 1.343 35 I CA -0.674 60.557 61.300 -0.114 0.000 1.038 35 I CB 1.842 39.538 38.000 -0.505 0.000 1.311 35 I HN 0.142 nan 8.210 nan 0.000 0.426 36 E N 5.737 125.834 120.200 -0.173 0.000 2.156 36 E HA 0.576 4.926 4.350 0.000 0.000 0.279 36 E C -1.521 174.895 176.600 -0.307 0.000 0.965 36 E CA -0.606 55.688 56.400 -0.176 0.000 0.789 36 E CB 2.254 31.891 29.700 -0.104 0.000 1.098 36 E HN 0.325 nan 8.360 nan 0.000 0.397 37 V N 4.123 123.783 119.914 -0.422 0.000 2.623 37 V HA 0.346 4.466 4.120 0.000 0.000 0.304 37 V C -0.695 175.165 176.094 -0.390 0.000 1.054 37 V CA -0.855 61.066 62.300 -0.630 0.000 0.882 37 V CB 2.135 33.046 31.823 -1.520 0.000 1.002 37 V HN 0.649 nan 8.190 nan 0.000 0.424 38 D N 3.446 123.706 120.400 -0.233 0.000 2.819 38 D HA 0.597 5.237 4.640 0.000 0.000 0.232 38 D C -1.002 175.259 176.300 -0.066 0.000 1.160 38 D CA -0.316 53.626 54.000 -0.097 0.000 0.858 38 D CB 2.829 43.592 40.800 -0.061 0.000 1.610 38 D HN 0.321 nan 8.370 nan 0.000 0.481 39 L N 2.015 123.225 121.223 -0.023 0.000 2.307 39 L HA 0.530 4.870 4.340 0.000 0.000 0.284 39 L C -0.328 176.555 176.870 0.021 0.000 1.023 39 L CA -0.693 54.139 54.840 -0.014 0.000 0.810 39 L CB 1.259 43.295 42.059 -0.038 0.000 1.231 39 L HN 0.119 nan 8.230 nan 0.000 0.423 40 L N 3.524 124.774 121.223 0.045 0.000 2.346 40 L HA 0.544 4.884 4.340 0.000 0.000 0.274 40 L C -0.316 176.584 176.870 0.050 0.000 1.007 40 L CA -0.678 54.187 54.840 0.041 0.000 0.818 40 L CB 2.241 44.309 42.059 0.013 0.000 1.284 40 L HN 0.534 nan 8.230 nan 0.000 0.424 41 K N 3.407 123.796 120.400 -0.018 0.000 2.367 41 K HA 0.261 4.581 4.320 0.000 0.000 0.263 41 K C -0.334 176.152 176.600 -0.190 0.000 1.000 41 K CA -0.446 55.699 56.287 -0.238 0.000 0.891 41 K CB 0.559 33.010 32.500 -0.082 0.000 1.117 41 K HN 0.631 nan 8.250 nan 0.000 0.443 42 N N 3.372 121.932 118.700 -0.232 0.000 2.727 42 N HA -0.239 4.502 4.740 0.000 0.000 0.249 42 N C 0.586 176.057 175.510 -0.064 0.000 1.048 42 N CA 1.433 54.409 53.050 -0.123 0.000 0.714 42 N CB -1.127 37.296 38.487 -0.106 0.000 0.959 42 N HN 1.113 nan 8.380 nan 0.000 0.544 43 G N -0.466 108.305 108.800 -0.048 0.000 2.336 43 G HA2 -0.370 3.590 3.960 0.000 0.000 0.233 43 G HA3 -0.370 3.590 3.960 0.000 0.000 0.233 43 G C -0.095 174.794 174.900 -0.018 0.000 1.053 43 G CA 0.664 45.750 45.100 -0.024 0.000 0.625 43 G HN 0.672 nan 8.290 nan 0.000 0.511 44 E N 1.070 121.257 120.200 -0.022 0.000 2.366 44 E HA 0.472 4.822 4.350 0.000 0.000 0.266 44 E C 0.681 177.280 176.600 -0.001 0.000 1.051 44 E CA -0.773 55.621 56.400 -0.010 0.000 0.884 44 E CB 0.438 30.133 29.700 -0.009 0.000 1.006 44 E HN 0.430 nan 8.360 nan 0.000 0.417 45 R N 4.053 124.554 120.500 0.002 0.000 2.490 45 R HA 0.204 4.544 4.340 0.000 0.000 0.280 45 R C -0.368 175.941 176.300 0.016 0.000 1.077 45 R CA -0.304 55.800 56.100 0.007 0.000 1.065 45 R CB 0.475 30.776 30.300 0.002 0.000 1.003 45 R HN 0.531 nan 8.270 nan 0.000 0.470 46 I N 4.189 124.773 120.570 0.023 0.000 2.365 46 I HA 0.055 4.225 4.170 0.000 0.000 0.291 46 I C 0.977 177.104 176.117 0.016 0.000 1.004 46 I CA -0.271 61.046 61.300 0.029 0.000 1.311 46 I CB 1.849 39.874 38.000 0.041 0.000 1.401 46 I HN 0.774 nan 8.210 nan 0.000 0.491 47 E N 4.187 124.394 120.200 0.012 0.000 2.004 47 E HA -0.078 4.272 4.350 0.000 0.000 0.192 47 E C 0.817 177.412 176.600 -0.008 0.000 0.987 47 E CA 0.584 56.986 56.400 0.004 0.000 0.822 47 E CB 0.022 29.724 29.700 0.004 0.000 0.779 47 E HN 0.311 nan 8.360 nan 0.000 0.458 48 K N 2.425 122.817 120.400 -0.014 0.000 1.981 48 K HA 0.025 4.345 4.320 0.000 0.000 0.220 48 K C -1.418 175.146 176.600 -0.060 0.000 1.176 48 K CA 0.326 56.593 56.287 -0.032 0.000 1.181 48 K CB -0.804 31.683 32.500 -0.021 0.000 1.218 48 K HN -0.041 nan 8.250 nan 0.000 0.260 49 V N 3.555 123.421 119.914 -0.081 0.000 2.482 49 V HA 0.290 4.410 4.120 0.000 0.000 0.295 49 V C -0.057 175.896 176.094 -0.235 0.000 1.026 49 V CA -0.955 61.264 62.300 -0.134 0.000 0.856 49 V CB 1.784 33.593 31.823 -0.023 0.000 1.001 49 V HN 0.492 nan 8.190 nan 0.000 0.424 50 E N 2.656 122.540 120.200 -0.526 0.000 2.254 50 E HA 0.767 5.117 4.350 0.000 0.000 0.258 50 E C -1.111 175.040 176.600 -0.749 0.000 1.033 50 E CA -0.821 55.186 56.400 -0.656 0.000 0.893 50 E CB 1.793 31.081 29.700 -0.687 0.000 1.204 50 E HN 0.978 nan 8.360 nan 0.000 0.425 51 H N -2.412 116.361 119.070 -0.494 0.000 2.996 51 H HA 0.371 4.927 4.556 0.000 0.000 0.368 51 H C -0.739 174.534 175.328 -0.091 0.000 1.185 51 H CA -1.063 54.701 56.048 -0.473 0.000 1.160 51 H CB 0.633 29.676 29.762 -1.197 0.000 1.820 51 H HN 0.433 nan 8.280 nan 0.000 0.547 52 S N 1.341 117.183 115.700 0.238 0.000 2.598 52 S HA 0.049 4.519 4.470 0.000 0.000 0.256 52 S C -0.203 174.520 174.600 0.205 0.000 1.350 52 S CA -0.386 57.926 58.200 0.187 0.000 0.984 52 S CB 0.262 63.567 63.200 0.174 0.000 0.930 52 S HN 0.704 nan 8.310 nan 0.000 0.577 53 D N 0.894 121.360 120.400 0.109 0.000 2.304 53 D HA 0.195 4.835 4.640 0.000 0.000 0.250 53 D C 0.120 176.440 176.300 0.033 0.000 1.107 53 D CA -0.386 53.664 54.000 0.083 0.000 0.885 53 D CB 0.672 41.496 40.800 0.039 0.000 1.192 53 D HN 0.503 nan 8.370 nan 0.000 0.436 54 L N 2.320 123.562 121.223 0.032 0.000 2.667 54 L HA -0.028 4.313 4.340 0.000 0.000 0.278 54 L C 0.111 176.970 176.870 -0.019 0.000 1.217 54 L CA 1.115 55.949 54.840 -0.009 0.000 0.935 54 L CB -0.087 41.957 42.059 -0.026 0.000 1.193 54 L HN 0.292 nan 8.230 nan 0.000 0.493 55 S N 3.951 119.548 115.700 -0.172 0.000 2.607 55 S HA 0.855 5.326 4.470 0.000 0.000 0.273 55 S C -0.998 173.349 174.600 -0.421 0.000 1.148 55 S CA -0.592 57.392 58.200 -0.360 0.000 0.833 55 S CB 0.838 63.667 63.200 -0.619 0.000 1.130 55 S HN 0.510 nan 8.310 nan 0.000 0.470 56 F N 0.332 120.139 119.950 -0.238 0.000 2.640 56 F HA 0.886 5.413 4.527 0.000 0.000 0.324 56 F C 0.138 176.064 175.800 0.210 0.000 1.077 56 F CA -0.941 57.024 58.000 -0.058 0.000 0.965 56 F CB 0.698 39.519 39.000 -0.297 0.000 1.351 56 F HN 0.538 nan 8.300 nan 0.000 0.487 57 S N -0.308 115.585 115.700 0.321 0.000 2.718 57 S HA 0.433 4.903 4.470 0.000 0.000 0.292 57 S C 0.679 175.247 174.600 -0.054 0.000 1.125 57 S CA -0.850 57.412 58.200 0.102 0.000 1.013 57 S CB 1.195 64.427 63.200 0.053 0.000 1.192 57 S HN 0.708 nan 8.310 nan 0.000 0.535 58 K N 0.855 121.168 120.400 -0.145 0.000 2.160 58 K HA -0.154 4.166 4.320 0.000 0.000 0.206 58 K C 0.770 177.100 176.600 -0.450 0.000 1.047 58 K CA 1.850 57.969 56.287 -0.281 0.000 0.930 58 K CB -0.471 31.918 32.500 -0.186 0.000 0.720 58 K HN 0.777 nan 8.250 nan 0.000 0.450 59 D N -2.026 118.215 120.400 -0.266 0.000 2.336 59 D HA -0.070 4.570 4.640 0.000 0.000 0.228 59 D C -0.320 175.939 176.300 -0.069 0.000 1.120 59 D CA -0.206 53.675 54.000 -0.199 0.000 0.839 59 D CB -0.479 40.305 40.800 -0.027 0.000 0.932 59 D HN 0.366 nan 8.370 nan 0.000 0.509 60 W N -0.097 121.206 121.300 0.005 0.000 2.062 60 W HA -0.299 4.361 4.660 0.000 0.000 0.257 60 W C 0.192 176.518 176.519 -0.322 0.000 1.024 60 W CA 0.444 57.676 57.345 -0.189 0.000 0.471 60 W CB -2.590 26.716 29.460 -0.257 0.000 2.039 60 W HN 0.179 nan 8.180 nan 0.000 1.321 61 S N 0.711 116.421 115.700 0.016 0.000 2.564 61 S HA 0.567 5.037 4.470 0.000 0.000 0.278 61 S C -0.016 174.444 174.600 -0.233 0.000 1.333 61 S CA -0.691 57.463 58.200 -0.077 0.000 1.048 61 S CB 0.908 64.137 63.200 0.048 0.000 0.900 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.190 120.938 119.950 -0.337 0.000 2.390 62 F HA 0.549 5.077 4.527 0.000 0.000 0.307 62 F C 0.254 175.878 175.800 -0.293 0.000 1.227 62 F CA -0.483 57.225 58.000 -0.487 0.000 1.179 62 F CB 0.476 38.844 39.000 -1.054 0.000 1.280 62 F HN 0.787 nan 8.300 nan 0.000 0.548 63 Y N -0.837 119.511 120.300 0.081 0.000 2.357 63 Y HA 0.678 5.228 4.550 0.000 0.000 0.319 63 Y C -2.294 173.786 175.900 0.301 0.000 1.225 63 Y CA -1.709 56.512 58.100 0.201 0.000 1.095 63 Y CB 0.164 38.707 38.460 0.139 0.000 1.302 63 Y HN 0.453 nan 8.280 nan 0.000 0.429 64 L N 4.530 126.039 121.223 0.477 0.000 2.371 64 L HA 0.685 5.025 4.340 0.000 0.000 0.262 64 L C -1.406 175.777 176.870 0.521 0.000 1.006 64 L CA -1.319 53.763 54.840 0.404 0.000 0.818 64 L CB 2.386 44.666 42.059 0.369 0.000 1.354 64 L HN 0.732 nan 8.230 nan 0.000 0.415 65 L N 1.566 123.063 121.223 0.457 0.000 2.313 65 L HA 0.517 4.857 4.340 0.000 0.000 0.283 65 L C -1.522 175.583 176.870 0.391 0.000 1.013 65 L CA -0.021 55.118 54.840 0.499 0.000 0.816 65 L CB 1.083 43.370 42.059 0.380 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.419 66 Y N 5.927 126.384 120.300 0.261 0.000 2.334 66 Y HA 0.548 5.099 4.550 0.001 0.000 0.336 66 Y C -0.544 175.434 175.900 0.130 0.000 0.960 66 Y CA -0.353 57.840 58.100 0.156 0.000 1.164 66 Y CB 0.953 39.442 38.460 0.048 0.000 1.155 66 Y HN 0.604 nan 8.280 nan 0.000 0.478 67 Y N -0.188 120.140 120.300 0.048 0.000 2.662 67 Y HA 0.916 5.467 4.550 0.000 0.000 0.335 67 Y C -0.532 175.408 175.900 0.066 0.000 1.066 67 Y CA -1.645 56.459 58.100 0.005 0.000 1.116 67 Y CB 1.894 40.323 38.460 -0.051 0.000 1.308 67 Y HN 0.432 nan 8.280 nan 0.000 0.502 68 T N -0.012 114.669 114.554 0.213 0.000 2.907 68 T HA 0.259 4.609 4.350 0.000 0.000 0.344 68 T C -1.881 172.899 174.700 0.134 0.000 1.675 68 T CA -0.755 61.409 62.100 0.106 0.000 1.076 68 T CB 1.243 70.072 68.868 -0.065 0.000 1.483 68 T HN 0.818 nan 8.240 nan 0.000 0.487 69 E N 1.934 122.095 120.200 -0.064 0.000 2.331 69 E HA 0.611 4.962 4.350 0.000 0.000 0.272 69 E C -0.606 175.961 176.600 -0.054 0.000 1.036 69 E CA -0.274 55.898 56.400 -0.380 0.000 0.864 69 E CB 0.648 30.074 29.700 -0.457 0.000 1.035 69 E HN 0.440 nan 8.360 nan 0.000 0.408 70 F N -1.149 118.574 119.950 -0.379 0.000 2.773 70 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 70 F C -1.484 174.162 175.800 -0.257 0.000 1.160 70 F CA -1.191 56.624 58.000 -0.308 0.000 0.920 70 F CB 1.089 39.800 39.000 -0.481 0.000 1.323 70 F HN 0.134 nan 8.300 nan 0.000 0.457 71 T N 2.897 117.079 114.554 -0.619 0.000 2.906 71 T HA 0.517 4.867 4.350 0.000 0.000 0.302 71 T C -2.893 171.489 174.700 -0.530 0.000 1.002 71 T CA -1.068 60.655 62.100 -0.629 0.000 0.988 71 T CB 1.494 70.201 68.868 -0.269 0.000 0.972 71 T HN 0.393 nan 8.240 nan 0.000 0.447 72 P HA 0.254 nan 4.420 nan 0.000 0.267 72 P C -0.364 176.966 177.300 0.049 0.000 1.201 72 P CA 0.116 63.139 63.100 -0.129 0.000 0.775 72 P CB 0.502 32.205 31.700 0.004 0.000 0.854 73 T N 0.348 115.022 114.554 0.200 0.000 2.923 73 T HA 0.107 4.457 4.350 0.000 0.000 0.311 73 T C 0.845 175.642 174.700 0.162 0.000 1.183 73 T CA -0.430 61.755 62.100 0.141 0.000 1.020 73 T CB 1.684 70.630 68.868 0.130 0.000 1.165 73 T HN 0.457 nan 8.240 nan 0.000 0.482 74 E N 1.827 122.088 120.200 0.102 0.000 2.038 74 E HA -0.171 4.180 4.350 0.000 0.000 0.195 74 E C 1.921 178.573 176.600 0.086 0.000 1.000 74 E CA 1.301 57.752 56.400 0.084 0.000 0.803 74 E CB 0.074 29.804 29.700 0.051 0.000 0.750 74 E HN 0.394 nan 8.360 nan 0.000 0.448 75 K N 1.029 121.471 120.400 0.070 0.000 2.283 75 K HA -0.088 4.232 4.320 0.000 0.000 0.202 75 K C -0.325 176.308 176.600 0.056 0.000 1.048 75 K CA 0.681 57.000 56.287 0.052 0.000 0.948 75 K CB -0.185 32.336 32.500 0.035 0.000 0.742 75 K HN 0.175 nan 8.250 nan 0.000 0.458 76 D N 1.881 122.337 120.400 0.093 0.000 2.304 76 D HA 0.107 4.747 4.640 0.000 0.000 0.247 76 D C -0.538 175.808 176.300 0.077 0.000 1.089 76 D CA 0.173 54.199 54.000 0.043 0.000 0.910 76 D CB 1.069 41.907 40.800 0.062 0.000 1.199 76 D HN 0.124 nan 8.370 nan 0.000 0.426 77 E N 1.169 121.308 120.200 -0.100 0.000 2.210 77 E HA 0.353 4.703 4.350 0.000 0.000 0.266 77 E C -1.044 175.436 176.600 -0.201 0.000 0.883 77 E CA -0.673 55.735 56.400 0.013 0.000 0.761 77 E CB 1.683 31.398 29.700 0.026 0.000 1.156 77 E HN 0.330 nan 8.360 nan 0.000 0.412 78 Y N 0.626 121.088 120.300 0.269 0.000 2.524 78 Y HA 0.744 5.294 4.550 0.001 0.000 0.344 78 Y C 0.097 176.085 175.900 0.147 0.000 1.012 78 Y CA -0.709 57.470 58.100 0.132 0.000 1.068 78 Y CB 2.296 40.736 38.460 -0.035 0.000 1.249 78 Y HN 0.624 nan 8.280 nan 0.000 0.468 79 A N 0.421 123.358 122.820 0.195 0.000 2.602 79 A HA 0.678 4.998 4.320 0.000 0.000 0.290 79 A C -1.913 175.711 177.584 0.066 0.000 1.114 79 A CA -0.734 51.388 52.037 0.141 0.000 0.683 79 A CB 1.127 20.188 19.000 0.102 0.000 1.281 79 A HN 0.810 nan 8.150 nan 0.000 0.416 80 c N 0.612 119.240 118.600 0.047 0.000 2.345 80 c HA 0.816 5.386 4.570 0.000 0.000 0.323 80 c C 0.067 174.141 174.090 -0.027 0.000 1.276 80 c CA -0.422 55.902 56.329 -0.008 0.000 1.543 80 c CB 0.205 42.709 42.510 -0.009 0.000 2.211 80 c HN 0.859 nan 8.230 nan 0.000 0.493 81 R N 4.493 124.957 120.500 -0.060 0.000 2.445 81 R HA 0.821 5.161 4.340 0.000 0.000 0.308 81 R C -1.508 174.720 176.300 -0.119 0.000 0.961 81 R CA -0.308 55.753 56.100 -0.065 0.000 0.862 81 R CB 1.343 31.614 30.300 -0.050 0.000 1.144 81 R HN 0.654 nan 8.270 nan 0.000 0.447 82 V N 3.412 123.256 119.914 -0.116 0.000 2.876 82 V HA 0.492 4.612 4.120 0.000 0.000 0.312 82 V C -0.837 175.184 176.094 -0.121 0.000 1.085 82 V CA -0.972 61.227 62.300 -0.169 0.000 0.945 82 V CB 2.403 34.103 31.823 -0.205 0.000 1.017 82 V HN 0.867 nan 8.190 nan 0.000 0.428 83 N N 0.769 119.390 118.700 -0.131 0.000 2.264 83 N HA 0.641 5.381 4.740 0.000 0.000 0.288 83 N C -1.407 174.102 175.510 -0.001 0.000 1.094 83 N CA -0.603 52.413 53.050 -0.057 0.000 0.817 83 N CB 1.958 40.418 38.487 -0.046 0.000 1.604 83 N HN 0.938 nan 8.380 nan 0.000 0.473 84 H N 0.112 119.126 119.070 -0.092 0.000 2.948 84 H HA 0.185 4.742 4.556 0.000 0.000 0.315 84 H C 0.538 175.856 175.328 -0.017 0.000 1.360 84 H CA -0.711 55.300 56.048 -0.062 0.000 1.125 84 H CB 1.217 30.938 29.762 -0.069 0.000 1.844 84 H HN 0.304 nan 8.280 nan 0.000 0.529 85 V N -0.581 119.122 119.914 -0.352 0.000 2.515 85 V HA -0.160 3.960 4.120 0.000 0.000 0.250 85 V C 2.011 178.029 176.094 -0.127 0.000 1.058 85 V CA 2.146 64.313 62.300 -0.222 0.000 1.064 85 V CB -1.513 30.160 31.823 -0.250 0.000 0.675 85 V HN 0.829 nan 8.190 nan 0.000 0.461 86 T N -1.360 113.128 114.554 -0.109 0.000 3.098 86 T HA 0.175 4.525 4.350 0.000 0.000 0.266 86 T C 0.538 175.272 174.700 0.056 0.000 1.145 86 T CA 0.518 62.642 62.100 0.040 0.000 1.092 86 T CB -0.714 68.265 68.868 0.184 0.000 0.908 86 T HN 0.470 nan 8.240 nan 0.000 0.526 87 L N 2.122 123.372 121.223 0.046 0.000 2.325 87 L HA 0.404 4.744 4.340 0.000 0.000 0.281 87 L C 1.510 178.386 176.870 0.010 0.000 1.004 87 L CA -0.714 54.146 54.840 0.032 0.000 0.823 87 L CB 1.898 43.977 42.059 0.034 0.000 1.236 87 L HN 0.152 nan 8.230 nan 0.000 0.415 88 S N 1.959 117.663 115.700 0.008 0.000 2.383 88 S HA -0.113 4.358 4.470 0.000 0.000 0.227 88 S C 0.492 175.091 174.600 -0.002 0.000 1.026 88 S CA 0.461 58.661 58.200 0.001 0.000 0.981 88 S CB -0.131 63.071 63.200 0.003 0.000 0.818 88 S HN 0.753 nan 8.310 nan 0.000 0.472 89 Q N 0.028 119.828 119.800 -0.001 0.000 2.416 89 Q HA 0.614 4.955 4.340 0.000 0.000 0.281 89 Q C -3.469 172.526 176.000 -0.007 0.000 1.067 89 Q CA -2.670 53.130 55.803 -0.004 0.000 0.809 89 Q CB 0.974 29.710 28.738 -0.003 0.000 1.418 89 Q HN -0.087 nan 8.270 nan 0.000 0.411 90 P HA -0.064 nan 4.420 nan 0.000 0.258 90 P C -1.120 176.169 177.300 -0.019 0.000 1.172 90 P CA 0.207 63.293 63.100 -0.023 0.000 0.762 90 P CB 0.304 31.989 31.700 -0.026 0.000 0.764 91 K N 4.618 125.003 120.400 -0.024 0.000 2.276 91 K HA 0.353 4.673 4.320 0.000 0.000 0.283 91 K C -0.702 175.888 176.600 -0.018 0.000 1.044 91 K CA 0.041 56.319 56.287 -0.016 0.000 0.944 91 K CB -0.012 32.478 32.500 -0.016 0.000 1.012 91 K HN 0.344 nan 8.250 nan 0.000 0.472 92 I N 4.951 125.519 120.570 -0.003 0.000 2.406 92 I HA 0.298 4.468 4.170 0.000 0.000 0.290 92 I C -0.900 175.231 176.117 0.024 0.000 0.999 92 I CA -1.295 60.008 61.300 0.005 0.000 1.124 92 I CB 1.941 39.945 38.000 0.008 0.000 1.289 92 I HN 0.247 nan 8.210 nan 0.000 0.441 93 V N 6.675 126.612 119.914 0.038 0.000 2.448 93 V HA 0.336 4.456 4.120 0.000 0.000 0.295 93 V C 0.035 176.191 176.094 0.103 0.000 1.025 93 V CA -0.918 61.422 62.300 0.067 0.000 0.859 93 V CB 1.883 33.752 31.823 0.077 0.000 0.988 93 V HN 0.638 nan 8.190 nan 0.000 0.431 94 K N 3.098 123.564 120.400 0.111 0.000 2.185 94 K HA 0.248 4.569 4.320 0.000 0.000 0.271 94 K C -0.679 176.062 176.600 0.235 0.000 1.013 94 K CA -0.462 55.917 56.287 0.154 0.000 0.943 94 K CB 1.354 33.917 32.500 0.105 0.000 0.998 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 3.686 125.043 121.300 0.095 0.000 2.272 95 W HA 0.098 4.758 4.660 -0.000 0.000 0.318 95 W C -0.622 175.969 176.519 0.119 0.000 1.255 95 W CA -0.116 57.299 57.345 0.115 0.000 1.200 95 W CB 0.613 30.157 29.460 0.141 0.000 1.170 95 W HN 0.436 nan 8.180 nan 0.000 0.549 96 D N 5.725 125.896 120.400 -0.381 0.000 2.505 96 D HA 0.145 4.785 4.640 0.000 0.000 0.250 96 D C 0.673 176.545 176.300 -0.713 0.000 1.164 96 D CA -0.628 53.075 54.000 -0.495 0.000 0.870 96 D CB 1.180 41.878 40.800 -0.170 0.000 1.160 96 D HN 0.669 nan 8.370 nan 0.000 0.549 97 R N 2.098 122.020 120.500 -0.962 0.000 2.845 97 R HA 0.066 4.406 4.340 0.000 0.000 0.220 97 R C -0.731 175.469 176.300 -0.167 0.000 1.528 97 R CA 0.452 56.216 56.100 -0.560 0.000 1.374 97 R CB -0.095 29.901 30.300 -0.506 0.000 1.104 97 R HN 0.122 nan 8.270 nan 0.000 0.510 98 D N 0.040 120.362 120.400 -0.129 0.000 2.563 98 D HA 0.197 4.837 4.640 0.000 0.000 0.256 98 D C 0.062 176.358 176.300 -0.007 0.000 1.400 98 D CA 0.014 53.988 54.000 -0.043 0.000 0.800 98 D CB 0.437 41.203 40.800 -0.056 0.000 1.145 98 D HN 0.242 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.612 119.600 0.019 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.330 55.300 0.051 0.000 0.988 99 M CB 0.000 32.627 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411