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 1im9_1_F 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 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.620 32.600 0.034 0.000 1.302 1 I N 4.093 124.642 120.570 -0.034 0.000 2.342 1 I HA 0.275 4.445 4.170 0.000 0.000 0.291 1 I C -0.323 175.783 176.117 -0.018 0.000 1.010 1 I CA 0.085 61.366 61.300 -0.031 0.000 1.308 1 I CB 0.840 38.806 38.000 -0.057 0.000 1.400 1 I HN 0.666 nan 8.210 nan 0.000 0.488 2 Q N 7.113 126.944 119.800 0.051 0.000 2.257 2 Q HA 0.588 4.928 4.340 0.000 0.000 0.262 2 Q C -0.959 175.108 176.000 0.111 0.000 0.997 2 Q CA -0.851 55.032 55.803 0.135 0.000 0.873 2 Q CB 2.423 31.264 28.738 0.172 0.000 1.312 2 Q HN 0.597 nan 8.270 nan 0.000 0.450 3 R N 0.085 120.683 120.500 0.164 0.000 2.744 3 R HA 0.467 4.807 4.340 0.000 0.000 0.279 3 R C -0.965 175.367 176.300 0.053 0.000 0.977 3 R CA -0.481 55.682 56.100 0.106 0.000 0.906 3 R CB 2.329 32.698 30.300 0.115 0.000 1.197 3 R HN 0.445 nan 8.270 nan 0.000 0.463 4 T N 3.907 118.466 114.554 0.009 0.000 2.882 4 T HA 0.355 4.705 4.350 0.000 0.000 0.287 4 T C -2.300 172.384 174.700 -0.026 0.000 0.992 4 T CA -1.499 60.557 62.100 -0.073 0.000 1.076 4 T CB 1.213 70.064 68.868 -0.028 0.000 0.961 4 T HN 0.369 nan 8.240 nan 0.000 0.490 5 P HA 0.217 nan 4.420 nan 0.000 0.271 5 P C -0.880 176.442 177.300 0.037 0.000 1.218 5 P CA -0.330 62.802 63.100 0.054 0.000 0.780 5 P CB 0.820 32.437 31.700 -0.138 0.000 0.901 6 K N 2.347 122.791 120.400 0.072 0.000 2.164 6 K HA 0.627 4.947 4.320 0.000 0.000 0.258 6 K C -0.116 176.498 176.600 0.025 0.000 0.951 6 K CA -0.789 55.520 56.287 0.035 0.000 0.844 6 K CB 1.295 33.811 32.500 0.027 0.000 1.099 6 K HN 0.446 nan 8.250 nan 0.000 0.435 7 I N 1.699 122.292 120.570 0.039 0.000 2.608 7 I HA 0.292 4.462 4.170 0.000 0.000 0.295 7 I C -0.731 175.462 176.117 0.127 0.000 1.049 7 I CA -0.811 60.527 61.300 0.065 0.000 1.063 7 I CB 2.198 40.224 38.000 0.044 0.000 1.248 7 I HN 0.398 nan 8.210 nan 0.000 0.424 8 Q N 4.264 124.196 119.800 0.220 0.000 2.309 8 Q HA 0.612 4.952 4.340 0.000 0.000 0.273 8 Q C -1.664 174.600 176.000 0.440 0.000 1.040 8 Q CA -0.773 55.228 55.803 0.330 0.000 0.834 8 Q CB 3.668 32.635 28.738 0.382 0.000 1.345 8 Q HN 0.384 nan 8.270 nan 0.000 0.414 9 V N 3.252 123.423 119.914 0.429 0.000 2.487 9 V HA 0.676 4.796 4.120 0.000 0.000 0.298 9 V C -1.189 175.213 176.094 0.513 0.000 1.028 9 V CA -0.635 61.855 62.300 0.316 0.000 0.860 9 V CB 0.800 32.767 31.823 0.239 0.000 0.991 9 V HN 0.768 nan 8.190 nan 0.000 0.427 10 Y N 1.407 121.777 120.300 0.117 0.000 2.779 10 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 10 Y C -0.290 175.594 175.900 -0.026 0.000 1.252 10 Y CA -1.334 56.874 58.100 0.181 0.000 1.072 10 Y CB 0.772 39.355 38.460 0.204 0.000 1.343 10 Y HN 0.545 nan 8.280 nan 0.000 0.450 11 S N 0.673 116.510 115.700 0.229 0.000 2.654 11 S HA 0.470 4.940 4.470 0.000 0.000 0.283 11 S C 0.812 175.514 174.600 0.171 0.000 1.180 11 S CA -0.458 57.810 58.200 0.115 0.000 1.021 11 S CB 2.270 65.643 63.200 0.288 0.000 1.018 11 S HN 1.013 nan 8.310 nan 0.000 0.532 12 R N 0.645 121.172 120.500 0.045 0.000 2.061 12 R HA -0.042 4.298 4.340 0.000 0.000 0.230 12 R C 0.229 176.424 176.300 -0.175 0.000 1.140 12 R CA 1.188 57.202 56.100 -0.144 0.000 0.940 12 R CB -0.263 29.810 30.300 -0.377 0.000 0.839 12 R HN 0.802 nan 8.270 nan 0.000 0.429 13 H N -0.529 118.641 119.070 0.167 0.000 2.630 13 H HA 0.359 4.915 4.556 -0.000 0.000 0.343 13 H C -2.264 173.163 175.328 0.164 0.000 1.232 13 H CA -2.867 53.261 56.048 0.132 0.000 1.294 13 H CB 0.519 30.342 29.762 0.102 0.000 1.746 13 H HN 0.064 nan 8.280 nan 0.000 0.593 14 P HA 0.059 nan 4.420 nan 0.000 0.267 14 P C -0.549 176.890 177.300 0.232 0.000 1.209 14 P CA 0.006 63.240 63.100 0.223 0.000 0.763 14 P CB 0.235 32.027 31.700 0.154 0.000 0.816 15 A N 3.511 126.509 122.820 0.296 0.000 2.546 15 A HA 0.090 4.411 4.320 0.000 0.000 0.243 15 A C 0.314 178.009 177.584 0.186 0.000 1.063 15 A CA 0.503 52.730 52.037 0.316 0.000 0.757 15 A CB -0.391 18.951 19.000 0.570 0.000 0.991 15 A HN 0.581 nan 8.150 nan 0.000 0.503 16 E N 2.409 122.681 120.200 0.120 0.000 2.260 16 E HA 0.160 4.510 4.350 0.000 0.000 0.266 16 E C -0.996 175.629 176.600 0.042 0.000 0.887 16 E CA -0.783 55.659 56.400 0.069 0.000 0.777 16 E CB 0.788 30.514 29.700 0.043 0.000 1.205 16 E HN 0.785 nan 8.360 nan 0.000 0.414 17 N N 2.087 120.820 118.700 0.055 0.000 2.447 17 N HA 0.071 4.811 4.740 0.000 0.000 0.263 17 N C 0.678 176.196 175.510 0.013 0.000 1.226 17 N CA 1.529 54.607 53.050 0.047 0.000 0.906 17 N CB 1.163 39.685 38.487 0.058 0.000 1.060 17 N HN 0.893 nan 8.380 nan 0.000 0.468 18 G N 1.346 110.141 108.800 -0.010 0.000 2.136 18 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 18 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 18 G C -0.225 174.647 174.900 -0.048 0.000 0.989 18 G CA -0.027 45.059 45.100 -0.023 0.000 0.682 18 G HN 0.478 nan 8.290 nan 0.000 0.522 19 K N 0.589 120.941 120.400 -0.080 0.000 2.426 19 K HA 0.533 4.853 4.320 0.000 0.000 0.254 19 K C 0.090 176.595 176.600 -0.158 0.000 0.936 19 K CA -0.613 55.624 56.287 -0.085 0.000 0.801 19 K CB 1.818 34.291 32.500 -0.044 0.000 1.139 19 K HN 0.111 nan 8.250 nan 0.000 0.424 20 S N 2.510 118.131 115.700 -0.132 0.000 2.558 20 S HA 0.027 4.497 4.470 0.000 0.000 0.293 20 S C 0.127 174.640 174.600 -0.145 0.000 1.292 20 S CA 0.454 58.549 58.200 -0.174 0.000 1.063 20 S CB -0.036 63.110 63.200 -0.091 0.000 0.831 20 S HN 0.638 nan 8.310 nan 0.000 0.499 21 N N 1.398 119.931 118.700 -0.278 0.000 3.364 21 N HA 0.450 5.190 4.740 0.000 0.000 0.294 21 N C -2.051 173.418 175.510 -0.068 0.000 1.562 21 N CA -0.463 52.550 53.050 -0.061 0.000 0.862 21 N CB 0.723 39.104 38.487 -0.178 0.000 1.691 21 N HN 0.447 nan 8.380 nan 0.000 0.572 22 F N 0.844 120.907 119.950 0.188 0.000 2.556 22 F HA 0.534 5.061 4.527 0.000 0.000 0.314 22 F C -0.269 175.550 175.800 0.032 0.000 1.106 22 F CA -0.665 57.445 58.000 0.183 0.000 0.911 22 F CB 1.675 40.679 39.000 0.007 0.000 1.190 22 F HN 0.211 nan 8.300 nan 0.000 0.448 23 L N 5.176 126.280 121.223 -0.198 0.000 2.280 23 L HA 0.515 4.855 4.340 0.000 0.000 0.287 23 L C -0.868 175.792 176.870 -0.349 0.000 1.023 23 L CA -0.254 54.159 54.840 -0.711 0.000 0.819 23 L CB 0.358 41.578 42.059 -1.398 0.000 1.212 23 L HN 0.471 nan 8.230 nan 0.000 0.420 24 N N 3.473 121.911 118.700 -0.436 0.000 2.384 24 N HA 0.403 5.144 4.740 0.000 0.000 0.301 24 N C -1.335 173.968 175.510 -0.344 0.000 1.133 24 N CA -0.418 52.421 53.050 -0.351 0.000 0.853 24 N CB 2.096 40.212 38.487 -0.618 0.000 1.241 24 N HN 0.536 nan 8.380 nan 0.000 0.502 25 c N 3.101 121.676 118.600 -0.042 0.000 2.653 25 c HA 0.294 4.864 4.570 0.000 0.000 0.291 25 c C -0.756 173.502 174.090 0.280 0.000 1.064 25 c CA -0.787 55.582 56.329 0.068 0.000 1.469 25 c CB -1.691 40.839 42.510 0.033 0.000 1.861 25 c HN 0.643 nan 8.230 nan 0.000 0.434 26 Y N 4.962 125.389 120.300 0.211 0.000 2.436 26 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 26 Y C -0.330 175.754 175.900 0.307 0.000 1.049 26 Y CA 0.088 58.386 58.100 0.330 0.000 1.294 26 Y CB 0.829 39.562 38.460 0.455 0.000 1.179 26 Y HN 0.468 nan 8.280 nan 0.000 0.520 27 V N 7.050 127.021 119.914 0.094 0.000 2.444 27 V HA 0.608 4.728 4.120 0.000 0.000 0.294 27 V C -0.660 175.524 176.094 0.151 0.000 1.022 27 V CA -0.254 62.085 62.300 0.065 0.000 0.850 27 V CB 1.368 33.249 31.823 0.097 0.000 0.992 27 V HN 0.897 nan 8.190 nan 0.000 0.426 28 S N 2.431 118.182 115.700 0.084 0.000 2.671 28 S HA 0.832 5.302 4.470 0.000 0.000 0.277 28 S C 0.609 175.318 174.600 0.182 0.000 1.165 28 S CA 0.018 58.285 58.200 0.112 0.000 0.822 28 S CB 1.751 64.805 63.200 -0.242 0.000 1.150 28 S HN 2.101 nan 8.310 nan 0.000 0.479 29 G N 0.100 108.935 108.800 0.057 0.000 2.184 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 29 G C -0.088 174.884 174.900 0.120 0.000 0.975 29 G CA 0.601 45.738 45.100 0.061 0.000 0.642 29 G HN 1.555 nan 8.290 nan 0.000 0.536 30 F N -0.621 119.400 119.950 0.117 0.000 2.368 30 F HA 0.878 5.405 4.527 0.000 0.000 0.315 30 F C 0.363 176.384 175.800 0.368 0.000 1.145 30 F CA -1.178 56.881 58.000 0.099 0.000 1.095 30 F CB 0.923 39.892 39.000 -0.052 0.000 1.286 30 F HN 0.278 nan 8.300 nan 0.000 0.530 31 H N -0.330 119.046 119.070 0.509 0.000 3.057 31 H HA 0.248 4.804 4.556 0.000 0.000 0.295 31 H C -3.155 172.487 175.328 0.523 0.000 1.131 31 H CA -1.465 54.907 56.048 0.538 0.000 1.560 31 H CB 2.103 32.030 29.762 0.275 0.000 2.108 31 H HN 0.357 nan 8.280 nan 0.000 0.487 32 P HA -0.007 nan 4.420 nan 0.000 0.272 32 P C 0.812 178.224 177.300 0.186 0.000 1.248 32 P CA 0.637 63.833 63.100 0.161 0.000 0.799 32 P CB 0.714 32.457 31.700 0.071 0.000 0.997 33 S N -1.844 113.668 115.700 -0.312 0.000 2.402 33 S HA -0.081 4.389 4.470 0.000 0.000 0.229 33 S C 0.563 175.093 174.600 -0.117 0.000 1.021 33 S CA 0.905 58.709 58.200 -0.660 0.000 0.974 33 S CB -0.730 61.709 63.200 -1.268 0.000 0.800 33 S HN 0.383 nan 8.310 nan 0.000 0.484 34 D N 1.632 121.953 120.400 -0.131 0.000 2.358 34 D HA 0.425 5.065 4.640 0.000 0.000 0.258 34 D C -0.650 175.555 176.300 -0.159 0.000 1.223 34 D CA 0.356 54.281 54.000 -0.125 0.000 0.886 34 D CB 0.875 41.589 40.800 -0.143 0.000 1.120 34 D HN 0.357 nan 8.370 nan 0.000 0.482 35 I N 1.286 121.775 120.570 -0.134 0.000 2.894 35 I HA 0.200 4.370 4.170 0.000 0.000 0.302 35 I C -1.037 174.967 176.117 -0.189 0.000 1.188 35 I CA -0.763 60.414 61.300 -0.205 0.000 1.014 35 I CB 2.698 40.432 38.000 -0.443 0.000 1.242 35 I HN 0.124 nan 8.210 nan 0.000 0.430 36 E N 5.903 125.979 120.200 -0.208 0.000 2.165 36 E HA 0.565 4.915 4.350 0.000 0.000 0.266 36 E C -1.945 174.467 176.600 -0.314 0.000 0.889 36 E CA -0.589 55.682 56.400 -0.214 0.000 0.756 36 E CB 1.841 31.450 29.700 -0.152 0.000 1.131 36 E HN 0.404 nan 8.360 nan 0.000 0.411 37 V N 5.274 124.892 119.914 -0.493 0.000 2.482 37 V HA 0.326 4.446 4.120 0.000 0.000 0.295 37 V C -0.778 174.992 176.094 -0.540 0.000 1.026 37 V CA -0.886 61.011 62.300 -0.671 0.000 0.856 37 V CB 1.763 32.806 31.823 -1.300 0.000 1.001 37 V HN 0.692 nan 8.190 nan 0.000 0.424 38 D N 4.501 124.724 120.400 -0.295 0.000 2.350 38 D HA 0.569 5.210 4.640 0.000 0.000 0.245 38 D C -0.642 175.582 176.300 -0.126 0.000 1.036 38 D CA -0.366 53.532 54.000 -0.170 0.000 0.848 38 D CB 3.120 43.854 40.800 -0.110 0.000 1.307 38 D HN 0.302 nan 8.370 nan 0.000 0.469 39 L N 1.888 123.062 121.223 -0.081 0.000 2.307 39 L HA 0.450 4.791 4.340 0.000 0.000 0.282 39 L C -0.223 176.633 176.870 -0.023 0.000 1.051 39 L CA -0.668 54.139 54.840 -0.056 0.000 0.804 39 L CB 0.978 42.999 42.059 -0.064 0.000 1.197 39 L HN 0.132 nan 8.230 nan 0.000 0.431 40 L N 3.684 124.906 121.223 -0.002 0.000 2.346 40 L HA 0.520 4.861 4.340 0.000 0.000 0.276 40 L C -0.305 176.562 176.870 -0.005 0.000 1.006 40 L CA -0.605 54.233 54.840 -0.003 0.000 0.817 40 L CB 1.907 43.957 42.059 -0.015 0.000 1.272 40 L HN 0.505 nan 8.230 nan 0.000 0.421 41 K N 2.824 123.191 120.400 -0.055 0.000 2.265 41 K HA 0.314 4.634 4.320 0.000 0.000 0.267 41 K C -0.018 176.473 176.600 -0.183 0.000 0.994 41 K CA -0.401 55.753 56.287 -0.222 0.000 0.860 41 K CB 0.606 33.022 32.500 -0.141 0.000 1.099 41 K HN 0.650 nan 8.250 nan 0.000 0.448 42 N N 3.229 121.792 118.700 -0.228 0.000 2.710 42 N HA -0.263 4.477 4.740 0.000 0.000 0.249 42 N C 0.415 175.882 175.510 -0.072 0.000 1.059 42 N CA 0.740 53.713 53.050 -0.128 0.000 0.720 42 N CB -0.875 37.545 38.487 -0.111 0.000 0.983 42 N HN 1.047 nan 8.380 nan 0.000 0.544 43 G N -0.602 108.161 108.800 -0.060 0.000 2.179 43 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 43 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 43 G C -0.198 174.683 174.900 -0.033 0.000 0.977 43 G CA 0.563 45.642 45.100 -0.036 0.000 0.641 43 G HN 0.642 nan 8.290 nan 0.000 0.533 44 E N 0.098 120.274 120.200 -0.040 0.000 2.171 44 E HA 0.559 4.909 4.350 0.000 0.000 0.271 44 E C 0.691 177.277 176.600 -0.024 0.000 0.916 44 E CA -1.093 55.289 56.400 -0.030 0.000 0.774 44 E CB 0.801 30.484 29.700 -0.029 0.000 1.128 44 E HN 0.351 nan 8.360 nan 0.000 0.403 45 R N 3.917 124.404 120.500 -0.021 0.000 2.638 45 R HA 0.046 4.386 4.340 0.000 0.000 0.268 45 R C -0.281 176.013 176.300 -0.009 0.000 1.006 45 R CA 0.384 56.473 56.100 -0.019 0.000 1.088 45 R CB 0.359 30.645 30.300 -0.023 0.000 0.950 45 R HN 0.510 nan 8.270 nan 0.000 0.419 46 I N 2.904 123.470 120.570 -0.006 0.000 2.577 46 I HA 0.118 4.288 4.170 0.000 0.000 0.305 46 I C 0.951 177.067 176.117 -0.001 0.000 0.986 46 I CA -0.776 60.527 61.300 0.005 0.000 1.189 46 I CB 1.847 39.854 38.000 0.011 0.000 1.355 46 I HN 0.702 nan 8.210 nan 0.000 0.476 47 E N 2.048 122.249 120.200 0.001 0.000 2.048 47 E HA -0.003 4.347 4.350 0.000 0.000 0.193 47 E C 0.453 177.050 176.600 -0.005 0.000 0.956 47 E CA 0.739 57.138 56.400 -0.001 0.000 0.846 47 E CB -0.115 29.585 29.700 0.000 0.000 0.827 47 E HN 0.226 nan 8.360 nan 0.000 0.466 48 K N 2.106 122.501 120.400 -0.009 0.000 2.294 48 K HA 0.134 4.454 4.320 0.000 0.000 0.288 48 K C -1.259 175.317 176.600 -0.040 0.000 1.072 48 K CA 0.023 56.298 56.287 -0.020 0.000 0.960 48 K CB -0.346 32.144 32.500 -0.016 0.000 1.043 48 K HN -0.186 nan 8.250 nan 0.000 0.455 49 V N 5.319 125.206 119.914 -0.045 0.000 2.462 49 V HA 0.232 4.352 4.120 0.000 0.000 0.288 49 V C -0.236 175.789 176.094 -0.114 0.000 1.020 49 V CA -0.856 61.401 62.300 -0.072 0.000 0.857 49 V CB 1.380 33.211 31.823 0.013 0.000 1.013 49 V HN 0.750 nan 8.190 nan 0.000 0.431 50 E N 3.061 123.035 120.200 -0.377 0.000 2.312 50 E HA 0.680 5.030 4.350 0.000 0.000 0.259 50 E C -0.840 175.440 176.600 -0.534 0.000 1.122 50 E CA -0.654 55.461 56.400 -0.475 0.000 0.922 50 E CB 1.443 30.774 29.700 -0.615 0.000 1.109 50 E HN 0.951 nan 8.360 nan 0.000 0.442 51 H N -2.669 116.145 119.070 -0.426 0.000 3.086 51 H HA 0.259 4.816 4.556 0.000 0.000 0.353 51 H C -0.762 174.475 175.328 -0.152 0.000 1.134 51 H CA -0.898 54.878 56.048 -0.453 0.000 1.248 51 H CB 0.530 29.541 29.762 -1.251 0.000 1.878 51 H HN 0.449 nan 8.280 nan 0.000 0.527 52 S N 1.969 117.699 115.700 0.050 0.000 2.572 52 S HA -0.017 4.453 4.470 0.000 0.000 0.262 52 S C -0.122 174.468 174.600 -0.016 0.000 1.375 52 S CA -0.111 58.107 58.200 0.031 0.000 0.996 52 S CB 0.378 63.641 63.200 0.104 0.000 0.892 52 S HN 0.725 nan 8.310 nan 0.000 0.562 53 D N 0.481 120.862 120.400 -0.032 0.000 2.264 53 D HA 0.226 4.866 4.640 0.000 0.000 0.249 53 D C 0.031 176.314 176.300 -0.028 0.000 1.070 53 D CA -0.504 53.477 54.000 -0.033 0.000 0.912 53 D CB 0.902 41.671 40.800 -0.052 0.000 1.193 53 D HN 0.456 nan 8.370 nan 0.000 0.427 54 L N 1.940 123.165 121.223 0.002 0.000 2.584 54 L HA 0.021 4.361 4.340 0.000 0.000 0.272 54 L C 0.129 176.951 176.870 -0.081 0.000 1.195 54 L CA 1.041 55.880 54.840 -0.003 0.000 0.920 54 L CB 0.002 42.074 42.059 0.021 0.000 1.173 54 L HN 0.255 nan 8.230 nan 0.000 0.489 55 S N 3.964 119.518 115.700 -0.244 0.000 2.697 55 S HA 0.893 5.363 4.470 0.000 0.000 0.289 55 S C -1.097 173.277 174.600 -0.377 0.000 1.149 55 S CA -0.572 57.347 58.200 -0.469 0.000 0.850 55 S CB 0.957 63.783 63.200 -0.623 0.000 1.151 55 S HN 0.474 nan 8.310 nan 0.000 0.491 56 F N -0.558 119.347 119.950 -0.075 0.000 2.643 56 F HA 0.826 5.354 4.527 0.000 0.000 0.314 56 F C -0.147 175.765 175.800 0.187 0.000 1.096 56 F CA -1.006 56.997 58.000 0.004 0.000 0.953 56 F CB 0.744 39.575 39.000 -0.281 0.000 1.345 56 F HN 0.392 nan 8.300 nan 0.000 0.468 57 S N -0.223 115.727 115.700 0.415 0.000 2.686 57 S HA 0.491 4.961 4.470 0.000 0.000 0.270 57 S C 1.436 176.033 174.600 -0.005 0.000 1.194 57 S CA -0.126 58.178 58.200 0.172 0.000 0.990 57 S CB 1.115 64.353 63.200 0.062 0.000 1.029 57 S HN 1.009 nan 8.310 nan 0.000 0.560 58 K N 1.202 121.533 120.400 -0.115 0.000 2.127 58 K HA -0.198 4.122 4.320 0.000 0.000 0.208 58 K C 1.076 177.396 176.600 -0.467 0.000 1.047 58 K CA 2.144 58.269 56.287 -0.270 0.000 0.927 58 K CB -1.348 nan 32.500 nan 0.000 0.716 58 K HN 0.839 nan 8.250 nan 0.000 0.450 59 D N -3.140 117.084 120.400 -0.293 0.000 2.328 59 D HA -0.038 4.602 4.640 0.000 0.000 0.226 59 D C 0.071 176.291 176.300 -0.134 0.000 1.066 59 D CA 0.152 54.001 54.000 -0.252 0.000 0.861 59 D CB -0.619 40.130 40.800 -0.085 0.000 0.912 59 D HN 0.757 nan 8.370 nan 0.000 0.521 60 W N 0.681 121.877 121.300 -0.172 0.000 2.046 60 W HA -0.255 4.405 4.660 -0.000 0.000 0.263 60 W C 0.151 176.397 176.519 -0.454 0.000 1.048 60 W CA 0.270 57.360 57.345 -0.425 0.000 0.474 60 W CB -2.478 26.748 29.460 -0.390 0.000 2.069 60 W HN 0.150 nan 8.180 nan 0.000 1.264 61 S N 0.350 116.003 115.700 -0.079 0.000 2.562 61 S HA 0.717 5.188 4.470 0.000 0.000 0.275 61 S C -0.191 174.251 174.600 -0.263 0.000 1.281 61 S CA -0.820 57.296 58.200 -0.140 0.000 1.045 61 S CB 1.086 64.272 63.200 -0.023 0.000 0.962 61 S HN 0.065 nan 8.310 nan 0.000 0.503 62 F N 1.408 121.215 119.950 -0.238 0.000 2.378 62 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 62 F C 0.221 175.676 175.800 -0.575 0.000 1.155 62 F CA -0.592 57.147 58.000 -0.435 0.000 1.157 62 F CB 0.614 39.204 39.000 -0.683 0.000 1.252 62 F HN 0.775 nan 8.300 nan 0.000 0.550 63 Y N -0.706 119.562 120.300 -0.053 0.000 2.519 63 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 63 Y C -2.150 173.981 175.900 0.384 0.000 1.089 63 Y CA -1.719 56.471 58.100 0.150 0.000 1.025 63 Y CB 0.914 39.480 38.460 0.177 0.000 1.318 63 Y HN 0.484 nan 8.280 nan 0.000 0.452 64 L N 4.166 125.763 121.223 0.623 0.000 2.434 64 L HA 0.593 4.933 4.340 0.000 0.000 0.260 64 L C -1.602 175.634 176.870 0.610 0.000 0.983 64 L CA -1.105 54.039 54.840 0.507 0.000 0.820 64 L CB 2.586 44.941 42.059 0.494 0.000 1.361 64 L HN 0.773 nan 8.230 nan 0.000 0.410 65 L N 1.978 123.480 121.223 0.464 0.000 2.313 65 L HA 0.582 4.922 4.340 0.000 0.000 0.283 65 L C -1.536 175.559 176.870 0.375 0.000 1.013 65 L CA 0.053 55.181 54.840 0.481 0.000 0.816 65 L CB 1.100 43.347 42.059 0.314 0.000 1.236 65 L HN 0.292 nan 8.230 nan 0.000 0.419 66 Y N 5.314 125.808 120.300 0.324 0.000 2.377 66 Y HA 0.655 5.205 4.550 0.001 0.000 0.339 66 Y C -0.538 175.515 175.900 0.256 0.000 1.011 66 Y CA -0.245 58.001 58.100 0.244 0.000 1.093 66 Y CB 1.549 40.061 38.460 0.086 0.000 1.201 66 Y HN 0.627 nan 8.280 nan 0.000 0.455 67 Y N -1.180 119.202 120.300 0.137 0.000 2.728 67 Y HA 0.852 5.402 4.550 -0.000 0.000 0.330 67 Y C -0.799 175.154 175.900 0.088 0.000 1.234 67 Y CA -1.769 56.373 58.100 0.070 0.000 1.070 67 Y CB 1.651 40.165 38.460 0.091 0.000 1.300 67 Y HN 0.508 nan 8.280 nan 0.000 0.467 68 T N 0.035 114.718 114.554 0.214 0.000 3.401 68 T HA 0.195 4.545 4.350 0.000 0.000 0.405 68 T C -1.772 172.866 174.700 -0.103 0.000 1.688 68 T CA -0.635 61.490 62.100 0.040 0.000 1.143 68 T CB 0.966 69.795 68.868 -0.065 0.000 1.526 68 T HN 1.007 nan 8.240 nan 0.000 0.472 69 E N 2.948 122.949 120.200 -0.332 0.000 2.413 69 E HA 0.543 4.893 4.350 0.000 0.000 0.263 69 E C -0.412 176.095 176.600 -0.155 0.000 1.015 69 E CA 0.061 56.068 56.400 -0.655 0.000 0.916 69 E CB 0.289 29.654 29.700 -0.557 0.000 0.947 69 E HN 0.499 nan 8.360 nan 0.000 0.440 70 F N 0.120 119.810 119.950 -0.433 0.000 2.817 70 F HA 0.567 5.094 4.527 -0.000 0.000 0.317 70 F C -1.594 174.063 175.800 -0.238 0.000 1.168 70 F CA -1.055 56.767 58.000 -0.297 0.000 0.911 70 F CB 1.181 39.931 39.000 -0.417 0.000 1.337 70 F HN 0.165 nan 8.300 nan 0.000 0.464 71 T N 2.576 116.805 114.554 -0.542 0.000 2.949 71 T HA 0.522 4.873 4.350 0.000 0.000 0.300 71 T C -2.962 171.524 174.700 -0.356 0.000 0.988 71 T CA -1.100 60.658 62.100 -0.570 0.000 0.993 71 T CB 1.705 70.442 68.868 -0.219 0.000 0.984 71 T HN 0.378 nan 8.240 nan 0.000 0.442 72 P HA 0.178 nan 4.420 nan 0.000 0.269 72 P C 0.810 178.195 177.300 0.142 0.000 1.209 72 P CA -0.092 63.063 63.100 0.093 0.000 0.776 72 P CB 0.654 32.453 31.700 0.164 0.000 0.876 73 T N -2.065 112.639 114.554 0.251 0.000 3.010 73 T HA 0.175 4.525 4.350 0.000 0.000 0.253 73 T C 0.942 175.722 174.700 0.134 0.000 0.939 73 T CA 0.370 62.564 62.100 0.158 0.000 0.910 73 T CB -0.091 68.867 68.868 0.151 0.000 1.226 73 T HN 0.546 nan 8.240 nan 0.000 0.508 74 E N 0.326 120.628 120.200 0.170 0.000 4.287 74 E HA -0.271 4.079 4.350 0.000 0.000 0.324 74 E C 0.912 177.567 176.600 0.091 0.000 0.615 74 E CA 1.235 57.701 56.400 0.110 0.000 1.912 74 E CB -1.420 28.322 29.700 0.069 0.000 1.832 74 E HN 0.506 nan 8.360 nan 0.000 0.494 75 K N 0.474 120.929 120.400 0.093 0.000 2.168 75 K HA 0.076 4.396 4.320 0.000 0.000 0.201 75 K C 0.196 176.832 176.600 0.059 0.000 1.049 75 K CA 0.671 56.994 56.287 0.061 0.000 0.974 75 K CB 0.081 32.609 32.500 0.047 0.000 0.792 75 K HN 0.136 nan 8.250 nan 0.000 0.463 76 D N 2.708 123.163 120.400 0.092 0.000 2.372 76 D HA 0.007 4.647 4.640 0.000 0.000 0.243 76 D C -0.147 176.184 176.300 0.052 0.000 1.121 76 D CA 0.366 54.375 54.000 0.015 0.000 0.898 76 D CB 0.981 41.792 40.800 0.019 0.000 1.202 76 D HN 0.235 nan 8.370 nan 0.000 0.428 77 E N 0.971 121.107 120.200 -0.107 0.000 2.218 77 E HA 0.397 4.747 4.350 0.000 0.000 0.263 77 E C -1.208 175.332 176.600 -0.100 0.000 0.879 77 E CA -0.831 55.596 56.400 0.045 0.000 0.762 77 E CB 0.954 30.682 29.700 0.046 0.000 1.166 77 E HN 0.254 nan 8.360 nan 0.000 0.415 78 Y N 1.811 122.284 120.300 0.288 0.000 2.519 78 Y HA 0.811 5.362 4.550 0.000 0.000 0.324 78 Y C 0.480 176.473 175.900 0.155 0.000 1.214 78 Y CA -0.397 57.792 58.100 0.149 0.000 1.260 78 Y CB 2.002 40.447 38.460 -0.024 0.000 1.311 78 Y HN 0.850 nan 8.280 nan 0.000 0.505 79 A N -0.306 122.637 122.820 0.205 0.000 2.493 79 A HA 0.664 4.985 4.320 0.000 0.000 0.300 79 A C -1.948 175.669 177.584 0.056 0.000 1.152 79 A CA -0.692 51.428 52.037 0.138 0.000 0.643 79 A CB 0.994 20.049 19.000 0.093 0.000 1.316 79 A HN 0.840 nan 8.150 nan 0.000 0.469 80 c N 0.301 118.922 118.600 0.034 0.000 2.535 80 c HA 0.842 5.412 4.570 0.000 0.000 0.319 80 c C -0.433 173.637 174.090 -0.032 0.000 1.171 80 c CA -0.439 55.879 56.329 -0.017 0.000 1.394 80 c CB 0.845 43.346 42.510 -0.015 0.000 1.990 80 c HN 0.967 nan 8.230 nan 0.000 0.466 81 R N 4.107 124.566 120.500 -0.069 0.000 2.437 81 R HA 0.769 5.109 4.340 0.000 0.000 0.310 81 R C -1.062 175.167 176.300 -0.119 0.000 0.955 81 R CA -0.329 55.728 56.100 -0.073 0.000 0.851 81 R CB 1.639 31.901 30.300 -0.063 0.000 1.161 81 R HN 0.862 nan 8.270 nan 0.000 0.446 82 V N 1.730 121.579 119.914 -0.108 0.000 2.789 82 V HA 0.640 4.760 4.120 0.000 0.000 0.311 82 V C -1.527 174.507 176.094 -0.101 0.000 1.073 82 V CA -0.791 61.422 62.300 -0.145 0.000 0.921 82 V CB 2.011 33.734 31.823 -0.166 0.000 1.009 82 V HN 0.988 nan 8.190 nan 0.000 0.426 83 N N 2.347 120.984 118.700 -0.105 0.000 2.229 83 N HA 0.614 5.355 4.740 0.000 0.000 0.298 83 N C -1.590 173.906 175.510 -0.023 0.000 1.114 83 N CA -0.639 52.379 53.050 -0.055 0.000 0.776 83 N CB 1.630 40.079 38.487 -0.063 0.000 1.501 83 N HN 1.068 nan 8.380 nan 0.000 0.474 84 H N 1.033 120.043 119.070 -0.100 0.000 2.933 84 H HA 0.162 4.718 4.556 0.000 0.000 0.310 84 H C 0.315 175.621 175.328 -0.037 0.000 1.351 84 H CA -0.353 55.642 56.048 -0.089 0.000 1.137 84 H CB 1.304 31.005 29.762 -0.103 0.000 1.853 84 H HN 0.315 nan 8.280 nan 0.000 0.539 85 V N -0.265 119.535 119.914 -0.189 0.000 3.041 85 V HA -0.044 4.076 4.120 0.000 0.000 0.260 85 V C 1.748 177.941 176.094 0.165 0.000 1.105 85 V CA 1.879 64.175 62.300 -0.006 0.000 1.125 85 V CB -1.285 30.497 31.823 -0.068 0.000 0.730 85 V HN 0.754 nan 8.190 nan 0.000 0.479 86 T N -1.633 113.157 114.554 0.394 0.000 3.129 86 T HA 0.332 4.682 4.350 0.000 0.000 0.251 86 T C 0.496 175.267 174.700 0.118 0.000 1.117 86 T CA 0.069 62.298 62.100 0.216 0.000 1.034 86 T CB -0.502 68.469 68.868 0.172 0.000 0.968 86 T HN 0.431 nan 8.240 nan 0.000 0.526 87 L N 1.981 123.273 121.223 0.114 0.000 2.322 87 L HA 0.436 4.777 4.340 0.000 0.000 0.279 87 L C 1.381 178.273 176.870 0.036 0.000 1.036 87 L CA -0.735 54.139 54.840 0.056 0.000 0.807 87 L CB 1.774 43.859 42.059 0.044 0.000 1.226 87 L HN 0.198 nan 8.230 nan 0.000 0.433 88 S N 0.868 116.582 115.700 0.023 0.000 2.524 88 S HA 0.054 4.524 4.470 0.000 0.000 0.216 88 S C 0.224 174.829 174.600 0.007 0.000 0.987 88 S CA -0.237 57.972 58.200 0.015 0.000 0.909 88 S CB 0.024 63.232 63.200 0.014 0.000 0.781 88 S HN 0.738 nan 8.310 nan 0.000 0.521 89 Q N -0.114 119.689 119.800 0.005 0.000 2.443 89 Q HA 0.420 4.760 4.340 0.000 0.000 0.258 89 Q C -3.358 172.638 176.000 -0.006 0.000 0.967 89 Q CA -1.804 53.998 55.803 -0.002 0.000 0.951 89 Q CB 0.483 29.220 28.738 -0.002 0.000 1.459 89 Q HN -0.032 nan 8.270 nan 0.000 0.415 90 P HA -0.142 nan 4.420 nan 0.000 0.263 90 P C -1.117 176.171 177.300 -0.020 0.000 1.162 90 P CA 0.421 63.507 63.100 -0.024 0.000 0.758 90 P CB 0.590 32.270 31.700 -0.034 0.000 0.773 91 K N 3.504 123.890 120.400 -0.024 0.000 2.213 91 K HA 0.431 4.751 4.320 0.000 0.000 0.270 91 K C -0.488 176.102 176.600 -0.017 0.000 1.002 91 K CA -0.688 55.590 56.287 -0.015 0.000 0.868 91 K CB 0.471 32.964 32.500 -0.013 0.000 1.093 91 K HN 0.403 nan 8.250 nan 0.000 0.454 92 I N 5.151 125.718 120.570 -0.005 0.000 2.355 92 I HA 0.204 4.374 4.170 0.000 0.000 0.288 92 I C -0.697 175.433 176.117 0.022 0.000 0.999 92 I CA -1.129 60.172 61.300 0.002 0.000 1.163 92 I CB 1.744 39.745 38.000 0.003 0.000 1.316 92 I HN 0.263 nan 8.210 nan 0.000 0.454 93 V N 7.023 126.958 119.914 0.035 0.000 2.370 93 V HA 0.295 4.416 4.120 0.000 0.000 0.283 93 V C 0.302 176.453 176.094 0.096 0.000 1.023 93 V CA -0.928 61.410 62.300 0.063 0.000 0.857 93 V CB 1.360 33.227 31.823 0.072 0.000 0.985 93 V HN 0.648 nan 8.190 nan 0.000 0.443 94 K N 3.028 123.491 120.400 0.105 0.000 2.202 94 K HA 0.163 4.483 4.320 0.000 0.000 0.264 94 K C -0.478 176.263 176.600 0.235 0.000 1.010 94 K CA -0.504 55.871 56.287 0.147 0.000 0.940 94 K CB 1.064 33.625 32.500 0.102 0.000 0.983 94 K HN 0.702 nan 8.250 nan 0.000 0.475 95 W N 4.784 126.133 121.300 0.081 0.000 2.497 95 W HA 0.009 4.669 4.660 0.000 0.000 0.354 95 W C -0.388 176.194 176.519 0.105 0.000 1.111 95 W CA -0.622 56.782 57.345 0.099 0.000 1.510 95 W CB -0.216 29.311 29.460 0.111 0.000 1.466 95 W HN 0.440 nan 8.180 nan 0.000 0.409 96 D N 5.560 125.951 120.400 -0.015 0.000 2.398 96 D HA -0.028 4.612 4.640 0.000 0.000 0.250 96 D C 1.546 177.592 176.300 -0.424 0.000 1.287 96 D CA 0.236 54.136 54.000 -0.166 0.000 0.992 96 D CB 0.331 41.114 40.800 -0.028 0.000 1.071 96 D HN 0.588 nan 8.370 nan 0.000 0.514 97 R N 2.382 122.406 120.500 -0.793 0.000 2.088 97 R HA -0.166 4.174 4.340 0.000 0.000 0.232 97 R C -0.064 176.028 176.300 -0.347 0.000 1.136 97 R CA 1.308 56.850 56.100 -0.930 0.000 0.926 97 R CB 0.141 29.856 30.300 -0.975 0.000 0.837 97 R HN 0.287 nan 8.270 nan 0.000 0.429 98 D N 0.585 120.846 120.400 -0.230 0.000 2.558 98 D HA 0.090 4.730 4.640 0.000 0.000 0.221 98 D C -0.436 175.824 176.300 -0.067 0.000 1.143 98 D CA 0.117 54.053 54.000 -0.108 0.000 1.010 98 D CB 0.679 41.429 40.800 -0.082 0.000 1.068 98 D HN 0.065 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.610 32.600 0.017 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411