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 3cdg_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 0.000 176.303 176.300 0.004 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 I N 4.246 124.797 120.570 -0.031 0.000 2.692 1 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 1 I C -0.085 176.072 176.117 0.067 0.000 1.159 1 I CA 0.567 61.850 61.300 -0.030 0.000 1.423 1 I CB 0.983 38.900 38.000 -0.138 0.000 1.380 1 I HN 0.678 nan 8.210 nan 0.000 0.580 2 Q N 6.455 126.316 119.800 0.102 0.000 2.275 2 Q HA 0.449 4.789 4.340 -0.001 0.000 0.266 2 Q C -1.139 174.972 176.000 0.185 0.000 1.002 2 Q CA -0.733 55.187 55.803 0.195 0.000 0.761 2 Q CB 2.486 31.324 28.738 0.167 0.000 1.255 2 Q HN 0.573 nan 8.270 nan 0.000 0.446 3 R N 0.227 120.875 120.500 0.247 0.000 2.797 3 R HA 0.677 5.016 4.340 -0.001 0.000 0.251 3 R C -0.524 175.883 176.300 0.178 0.000 1.107 3 R CA -0.562 55.650 56.100 0.186 0.000 1.084 3 R CB 1.357 31.763 30.300 0.176 0.000 1.205 3 R HN 0.337 nan 8.270 nan 0.000 0.515 4 T N 2.468 117.088 114.554 0.111 0.000 2.824 4 T HA 0.340 4.689 4.350 -0.001 0.000 0.282 4 T C -2.531 172.176 174.700 0.010 0.000 0.993 4 T CA -1.611 60.512 62.100 0.039 0.000 0.967 4 T CB 1.668 70.569 68.868 0.055 0.000 0.960 4 T HN 0.394 nan 8.240 nan 0.000 0.441 5 P HA 0.122 nan 4.420 nan 0.000 0.266 5 P C -0.807 176.468 177.300 -0.043 0.000 1.195 5 P CA -0.282 62.735 63.100 -0.138 0.000 0.768 5 P CB 0.740 32.196 31.700 -0.406 0.000 0.838 6 K N 3.309 123.712 120.400 0.005 0.000 2.339 6 K HA 0.486 4.805 4.320 -0.001 0.000 0.264 6 K C -0.030 176.582 176.600 0.021 0.000 0.986 6 K CA -0.633 55.671 56.287 0.028 0.000 0.866 6 K CB 1.147 33.687 32.500 0.066 0.000 1.103 6 K HN 0.447 nan 8.250 nan 0.000 0.441 7 I N 2.656 123.246 120.570 0.033 0.000 2.392 7 I HA 0.219 4.388 4.170 -0.001 0.000 0.295 7 I C -0.081 176.120 176.117 0.140 0.000 0.985 7 I CA -0.676 60.658 61.300 0.056 0.000 1.221 7 I CB 1.372 39.384 38.000 0.019 0.000 1.366 7 I HN 0.358 nan 8.210 nan 0.000 0.467 8 Q N 5.429 125.369 119.800 0.234 0.000 2.274 8 Q HA 0.494 4.833 4.340 -0.001 0.000 0.268 8 Q C -1.444 174.809 176.000 0.422 0.000 1.015 8 Q CA -0.687 55.316 55.803 0.334 0.000 0.775 8 Q CB 3.340 32.308 28.738 0.383 0.000 1.256 8 Q HN 0.431 nan 8.270 nan 0.000 0.442 9 V N 3.924 124.061 119.914 0.371 0.000 2.417 9 V HA 0.610 4.729 4.120 -0.001 0.000 0.291 9 V C -0.804 175.593 176.094 0.505 0.000 1.024 9 V CA -0.559 61.915 62.300 0.290 0.000 0.861 9 V CB -0.003 31.953 31.823 0.222 0.000 0.985 9 V HN 0.755 nan 8.190 nan 0.000 0.436 10 Y N 1.782 122.178 120.300 0.159 0.000 2.914 10 Y HA 0.834 5.383 4.550 -0.001 0.000 0.327 10 Y C -0.316 175.596 175.900 0.020 0.000 1.440 10 Y CA -1.273 56.987 58.100 0.267 0.000 1.086 10 Y CB 0.920 39.512 38.460 0.219 0.000 1.544 10 Y HN 0.507 nan 8.280 nan 0.000 0.442 11 S N -0.140 115.753 115.700 0.322 0.000 2.607 11 S HA 0.528 4.998 4.470 -0.001 0.000 0.303 11 S C 0.449 175.177 174.600 0.212 0.000 1.086 11 S CA -0.651 57.632 58.200 0.138 0.000 0.995 11 S CB 2.605 65.987 63.200 0.302 0.000 1.084 11 S HN 0.964 nan 8.310 nan 0.000 0.507 12 R N 0.426 120.972 120.500 0.076 0.000 2.062 12 R HA 0.011 4.350 4.340 -0.001 0.000 0.229 12 R C 0.146 176.332 176.300 -0.189 0.000 1.128 12 R CA 1.251 57.285 56.100 -0.110 0.000 0.960 12 R CB -0.162 29.938 30.300 -0.332 0.000 0.855 12 R HN 0.768 nan 8.270 nan 0.000 0.432 13 H N -0.292 118.895 119.070 0.195 0.000 2.616 13 H HA 0.352 4.907 4.556 -0.001 0.000 0.353 13 H C -2.295 173.140 175.328 0.177 0.000 1.170 13 H CA -3.039 53.102 56.048 0.154 0.000 1.212 13 H CB 0.810 30.647 29.762 0.125 0.000 1.653 13 H HN 0.037 nan 8.280 nan 0.000 0.537 14 P HA -0.022 nan 4.420 nan 0.000 0.261 14 P C -0.528 176.906 177.300 0.224 0.000 1.173 14 P CA 0.133 63.363 63.100 0.216 0.000 0.760 14 P CB 0.266 32.055 31.700 0.148 0.000 0.783 15 A N 3.322 126.300 122.820 0.264 0.000 2.438 15 A HA 0.109 4.429 4.320 -0.001 0.000 0.280 15 A C 0.400 178.076 177.584 0.154 0.000 1.160 15 A CA 0.112 52.317 52.037 0.279 0.000 0.821 15 A CB -0.603 18.688 19.000 0.484 0.000 1.101 15 A HN 0.579 nan 8.150 nan 0.000 0.515 16 E N 3.985 124.244 120.200 0.098 0.000 2.346 16 E HA 0.114 4.463 4.350 -0.001 0.000 0.239 16 E C -0.645 175.971 176.600 0.026 0.000 0.943 16 E CA -0.765 55.668 56.400 0.055 0.000 0.751 16 E CB 0.213 29.938 29.700 0.042 0.000 1.241 16 E HN 0.765 nan 8.360 nan 0.000 0.423 17 N N 2.391 121.113 118.700 0.037 0.000 1.960 17 N HA -0.177 4.562 4.740 -0.001 0.000 0.299 17 N C 1.046 176.555 175.510 -0.001 0.000 1.267 17 N CA 2.009 55.074 53.050 0.025 0.000 0.802 17 N CB 0.747 39.255 38.487 0.035 0.000 1.031 17 N HN 0.949 nan 8.380 nan 0.000 0.490 18 G N 1.825 110.613 108.800 -0.020 0.000 2.498 18 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.229 18 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.229 18 G C 0.037 174.906 174.900 -0.052 0.000 1.156 18 G CA 0.220 45.303 45.100 -0.028 0.000 0.680 18 G HN 0.556 nan 8.290 nan 0.000 0.512 19 K N 1.371 121.740 120.400 -0.052 0.000 2.258 19 K HA 0.477 4.796 4.320 -0.001 0.000 0.264 19 K C 0.403 176.936 176.600 -0.111 0.000 1.007 19 K CA 0.260 56.514 56.287 -0.056 0.000 0.941 19 K CB 1.360 33.844 32.500 -0.027 0.000 0.966 19 K HN 0.396 nan 8.250 nan 0.000 0.480 20 S N 1.724 117.367 115.700 -0.095 0.000 2.499 20 S HA 0.129 4.599 4.470 -0.001 0.000 0.275 20 S C 0.028 174.563 174.600 -0.108 0.000 1.257 20 S CA -0.366 57.745 58.200 -0.148 0.000 1.050 20 S CB 0.209 63.347 63.200 -0.103 0.000 0.937 20 S HN 0.594 nan 8.310 nan 0.000 0.490 21 N N 2.789 121.343 118.700 -0.243 0.000 3.470 21 N HA 0.622 5.361 4.740 -0.001 0.000 0.361 21 N C -1.858 173.641 175.510 -0.019 0.000 1.536 21 N CA -0.720 52.308 53.050 -0.036 0.000 0.642 21 N CB 0.582 39.002 38.487 -0.113 0.000 2.002 21 N HN 0.597 nan 8.380 nan 0.000 0.620 22 F N 0.256 120.353 119.950 0.244 0.000 2.604 22 F HA 0.433 4.960 4.527 -0.001 0.000 0.316 22 F C -0.963 174.824 175.800 -0.021 0.000 1.136 22 F CA -0.715 57.402 58.000 0.195 0.000 0.989 22 F CB 1.579 40.606 39.000 0.046 0.000 1.258 22 F HN 0.172 nan 8.300 nan 0.000 0.451 23 L N 5.025 126.066 121.223 -0.304 0.000 2.265 23 L HA 0.571 4.910 4.340 -0.001 0.000 0.289 23 L C -0.959 175.664 176.870 -0.412 0.000 1.033 23 L CA -0.264 54.075 54.840 -0.834 0.000 0.814 23 L CB 0.364 41.492 42.059 -1.552 0.000 1.203 23 L HN 0.446 nan 8.230 nan 0.000 0.423 24 N N 3.445 121.840 118.700 -0.509 0.000 2.430 24 N HA 0.518 5.257 4.740 -0.001 0.000 0.298 24 N C -1.329 173.946 175.510 -0.391 0.000 1.130 24 N CA -0.372 52.406 53.050 -0.455 0.000 0.894 24 N CB 1.856 39.842 38.487 -0.834 0.000 1.209 24 N HN 0.606 nan 8.380 nan 0.000 0.503 25 c N 2.591 121.135 118.600 -0.092 0.000 2.442 25 c HA 0.441 5.010 4.570 -0.001 0.000 0.335 25 c C -1.390 172.845 174.090 0.240 0.000 1.134 25 c CA -0.763 55.594 56.329 0.047 0.000 1.344 25 c CB -1.113 41.407 42.510 0.017 0.000 1.956 25 c HN 0.729 nan 8.230 nan 0.000 0.438 26 Y N 7.360 127.769 120.300 0.183 0.000 2.587 26 Y HA 0.539 5.088 4.550 -0.001 0.000 0.328 26 Y C 0.064 176.093 175.900 0.214 0.000 0.980 26 Y CA -0.632 57.618 58.100 0.250 0.000 1.272 26 Y CB 0.842 39.507 38.460 0.341 0.000 1.094 26 Y HN 0.716 nan 8.280 nan 0.000 0.503 27 V N 2.942 122.792 119.914 -0.108 0.000 2.686 27 V HA 0.919 5.039 4.120 -0.001 0.000 0.295 27 V C -0.290 175.694 176.094 -0.183 0.000 1.057 27 V CA 0.123 62.312 62.300 -0.186 0.000 1.012 27 V CB 0.954 32.598 31.823 -0.298 0.000 1.006 27 V HN 0.833 nan 8.190 nan 0.000 0.477 28 S N 1.022 116.737 115.700 0.026 0.000 2.611 28 S HA 0.728 5.197 4.470 -0.001 0.000 0.268 28 S C 0.509 175.327 174.600 0.363 0.000 1.156 28 S CA 0.005 58.340 58.200 0.225 0.000 0.817 28 S CB 0.922 64.061 63.200 -0.101 0.000 1.122 28 S HN 2.626 nan 8.310 nan 0.000 0.466 29 G N 0.487 109.465 108.800 0.297 0.000 2.203 29 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.263 29 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.263 29 G C -0.207 174.836 174.900 0.238 0.000 1.012 29 G CA 0.875 46.093 45.100 0.197 0.000 0.749 29 G HN 1.737 nan 8.290 nan 0.000 0.512 30 F N -1.094 118.925 119.950 0.115 0.000 2.450 30 F HA 0.914 5.441 4.527 -0.001 0.000 0.328 30 F C 0.084 176.084 175.800 0.333 0.000 1.068 30 F CA -2.278 55.761 58.000 0.064 0.000 1.007 30 F CB 1.400 40.262 39.000 -0.229 0.000 1.251 30 F HN 0.231 nan 8.300 nan 0.000 0.492 31 H N 0.963 120.201 119.070 0.279 0.000 3.151 31 H HA 0.281 4.836 4.556 -0.001 0.000 0.333 31 H C -3.149 172.421 175.328 0.403 0.000 1.093 31 H CA -1.341 54.905 56.048 0.329 0.000 1.342 31 H CB 2.889 32.768 29.762 0.195 0.000 1.983 31 H HN 0.501 nan 8.280 nan 0.000 0.503 32 P HA 0.058 nan 4.420 nan 0.000 0.293 32 P C 0.600 177.821 177.300 -0.130 0.000 1.298 32 P CA -0.097 62.894 63.100 -0.181 0.000 0.757 32 P CB 0.906 32.558 31.700 -0.079 0.000 1.262 33 S N -2.115 113.284 115.700 -0.502 0.000 2.414 33 S HA -0.038 4.431 4.470 -0.001 0.000 0.227 33 S C 0.480 175.017 174.600 -0.104 0.000 1.022 33 S CA 0.442 58.225 58.200 -0.695 0.000 0.958 33 S CB -0.929 61.658 63.200 -1.022 0.000 0.797 33 S HN 0.379 nan 8.310 nan 0.000 0.493 34 D N 1.947 122.301 120.400 -0.076 0.000 2.368 34 D HA 0.339 4.978 4.640 -0.001 0.000 0.268 34 D C -0.527 175.810 176.300 0.061 0.000 1.298 34 D CA 0.523 54.506 54.000 -0.028 0.000 0.938 34 D CB 0.322 41.071 40.800 -0.084 0.000 1.101 34 D HN 0.367 nan 8.370 nan 0.000 0.509 35 I N 1.137 121.776 120.570 0.115 0.000 2.730 35 I HA 0.195 4.365 4.170 -0.001 0.000 0.298 35 I C -0.508 175.592 176.117 -0.027 0.000 1.089 35 I CA -0.811 60.535 61.300 0.077 0.000 1.041 35 I CB 2.195 40.186 38.000 -0.015 0.000 1.235 35 I HN 0.031 nan 8.210 nan 0.000 0.423 36 E N 5.279 125.426 120.200 -0.089 0.000 2.158 36 E HA 0.563 4.913 4.350 -0.001 0.000 0.271 36 E C -1.554 174.889 176.600 -0.262 0.000 0.911 36 E CA -0.638 55.681 56.400 -0.137 0.000 0.767 36 E CB 2.546 32.186 29.700 -0.100 0.000 1.120 36 E HN 0.261 nan 8.360 nan 0.000 0.405 37 V N 3.633 123.293 119.914 -0.423 0.000 2.760 37 V HA 0.362 4.481 4.120 -0.001 0.000 0.309 37 V C -0.788 175.041 176.094 -0.443 0.000 1.077 37 V CA -0.883 61.039 62.300 -0.629 0.000 0.910 37 V CB 2.254 33.230 31.823 -1.412 0.000 1.008 37 V HN 0.649 nan 8.190 nan 0.000 0.424 38 D N 3.609 123.839 120.400 -0.283 0.000 2.738 38 D HA 0.574 5.213 4.640 -0.001 0.000 0.237 38 D C -0.913 175.316 176.300 -0.119 0.000 1.123 38 D CA -0.327 53.580 54.000 -0.155 0.000 0.856 38 D CB 2.963 43.702 40.800 -0.102 0.000 1.552 38 D HN 0.278 nan 8.370 nan 0.000 0.480 39 L N 1.430 122.609 121.223 -0.074 0.000 2.343 39 L HA 0.540 4.879 4.340 -0.001 0.000 0.275 39 L C -0.347 176.509 176.870 -0.024 0.000 1.056 39 L CA -0.776 54.030 54.840 -0.056 0.000 0.804 39 L CB 1.230 43.247 42.059 -0.070 0.000 1.203 39 L HN 0.135 nan 8.230 nan 0.000 0.440 40 L N 3.198 124.423 121.223 0.003 0.000 2.376 40 L HA 0.440 4.780 4.340 -0.001 0.000 0.275 40 L C -0.382 176.471 176.870 -0.028 0.000 0.987 40 L CA -0.551 54.286 54.840 -0.005 0.000 0.828 40 L CB 2.030 44.082 42.059 -0.013 0.000 1.249 40 L HN 0.515 nan 8.230 nan 0.000 0.409 41 K N 3.644 123.990 120.400 -0.090 0.000 2.296 41 K HA 0.304 4.624 4.320 -0.001 0.000 0.257 41 K C 0.019 176.490 176.600 -0.216 0.000 1.088 41 K CA -0.089 56.022 56.287 -0.292 0.000 0.980 41 K CB 0.013 32.400 32.500 -0.189 0.000 1.430 41 K HN 0.688 nan 8.250 nan 0.000 0.441 42 N N 2.464 121.037 118.700 -0.213 0.000 2.850 42 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 42 N C 0.410 175.879 175.510 -0.068 0.000 1.060 42 N CA 0.641 53.619 53.050 -0.121 0.000 0.825 42 N CB -0.792 37.627 38.487 -0.113 0.000 1.132 42 N HN 0.886 nan 8.380 nan 0.000 0.564 43 G N -0.250 108.515 108.800 -0.059 0.000 2.211 43 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.201 43 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.201 43 G C -0.258 174.620 174.900 -0.036 0.000 0.997 43 G CA 0.163 45.241 45.100 -0.037 0.000 0.652 43 G HN 0.485 nan 8.290 nan 0.000 0.500 44 E N 0.898 121.071 120.200 -0.045 0.000 2.259 44 E HA 0.557 4.906 4.350 -0.001 0.000 0.281 44 E C 0.724 177.307 176.600 -0.028 0.000 1.027 44 E CA -0.776 55.603 56.400 -0.034 0.000 0.838 44 E CB 0.362 30.040 29.700 -0.036 0.000 1.066 44 E HN 0.392 nan 8.360 nan 0.000 0.401 45 R N 5.352 125.838 120.500 -0.023 0.000 2.351 45 R HA 0.126 4.465 4.340 -0.001 0.000 0.318 45 R C -0.399 175.893 176.300 -0.012 0.000 1.055 45 R CA -0.230 55.858 56.100 -0.021 0.000 0.968 45 R CB 0.148 30.434 30.300 -0.022 0.000 0.974 45 R HN 0.598 nan 8.270 nan 0.000 0.439 46 I N 4.510 125.076 120.570 -0.008 0.000 2.517 46 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 46 I C 0.502 176.617 176.117 -0.003 0.000 1.106 46 I CA 0.328 61.629 61.300 0.002 0.000 1.402 46 I CB 0.815 38.819 38.000 0.008 0.000 1.399 46 I HN 0.627 nan 8.210 nan 0.000 0.535 47 E N 5.927 126.126 120.200 -0.002 0.000 2.318 47 E HA 0.258 4.607 4.350 -0.001 0.000 0.265 47 E C -0.157 176.440 176.600 -0.005 0.000 1.069 47 E CA -0.683 55.717 56.400 -0.001 0.000 0.893 47 E CB 0.769 30.468 29.700 -0.001 0.000 1.076 47 E HN 0.342 nan 8.360 nan 0.000 0.414 48 K N -0.280 120.119 120.400 -0.000 0.000 3.192 48 K HA -0.143 4.176 4.320 -0.001 0.000 0.278 48 K C -1.074 175.510 176.600 -0.026 0.000 1.164 48 K CA -0.111 56.170 56.287 -0.009 0.000 0.816 48 K CB -1.339 31.151 32.500 -0.016 0.000 1.256 48 K HN 0.217 nan 8.250 nan 0.000 0.497 49 V N 1.578 121.492 119.914 -0.002 0.000 2.455 49 V HA 0.073 4.193 4.120 -0.001 0.000 0.273 49 V C 0.928 177.042 176.094 0.033 0.000 1.045 49 V CA 0.168 62.467 62.300 -0.002 0.000 0.976 49 V CB 1.221 33.082 31.823 0.064 0.000 0.993 49 V HN 0.187 nan 8.190 nan 0.000 0.475 50 E N 3.325 123.457 120.200 -0.113 0.000 2.330 50 E HA 0.674 5.023 4.350 -0.001 0.000 0.256 50 E C -0.784 175.920 176.600 0.175 0.000 1.146 50 E CA -0.655 55.720 56.400 -0.042 0.000 0.945 50 E CB 1.340 30.902 29.700 -0.229 0.000 1.182 50 E HN 0.989 nan 8.360 nan 0.000 0.480 51 H N -2.778 116.336 119.070 0.075 0.000 3.079 51 H HA 0.336 4.891 4.556 -0.001 0.000 0.356 51 H C -0.824 174.475 175.328 -0.049 0.000 1.221 51 H CA -0.977 55.013 56.048 -0.097 0.000 1.185 51 H CB 0.727 30.000 29.762 -0.815 0.000 1.882 51 H HN 0.459 nan 8.280 nan 0.000 0.543 52 S N 1.345 116.968 115.700 -0.129 0.000 2.598 52 S HA 0.034 4.503 4.470 -0.001 0.000 0.256 52 S C -0.133 174.367 174.600 -0.168 0.000 1.350 52 S CA -0.322 57.791 58.200 -0.144 0.000 0.984 52 S CB 0.336 63.499 63.200 -0.061 0.000 0.930 52 S HN 0.679 nan 8.310 nan 0.000 0.577 53 D N 0.825 121.154 120.400 -0.119 0.000 2.304 53 D HA 0.215 4.855 4.640 -0.001 0.000 0.250 53 D C -0.100 176.159 176.300 -0.069 0.000 1.107 53 D CA -0.348 53.594 54.000 -0.096 0.000 0.885 53 D CB 0.762 41.516 40.800 -0.077 0.000 1.192 53 D HN 0.507 nan 8.370 nan 0.000 0.436 54 L N 2.521 123.727 121.223 -0.028 0.000 2.678 54 L HA 0.052 4.392 4.340 -0.001 0.000 0.276 54 L C 0.171 177.005 176.870 -0.060 0.000 1.142 54 L CA 0.729 55.560 54.840 -0.015 0.000 0.961 54 L CB -0.339 41.739 42.059 0.031 0.000 1.291 54 L HN 0.150 nan 8.230 nan 0.000 0.476 55 S N 4.163 119.689 115.700 -0.289 0.000 2.766 55 S HA 0.887 5.357 4.470 -0.001 0.000 0.307 55 S C -0.763 173.587 174.600 -0.416 0.000 1.121 55 S CA -0.546 57.403 58.200 -0.419 0.000 0.980 55 S CB 0.872 63.779 63.200 -0.489 0.000 1.159 55 S HN 0.486 nan 8.310 nan 0.000 0.546 56 F N -0.286 119.558 119.950 -0.176 0.000 2.643 56 F HA 0.822 5.349 4.527 -0.001 0.000 0.314 56 F C -0.257 175.662 175.800 0.197 0.000 1.096 56 F CA -1.006 56.958 58.000 -0.059 0.000 0.953 56 F CB 0.715 39.487 39.000 -0.380 0.000 1.345 56 F HN 0.489 nan 8.300 nan 0.000 0.468 57 S N 0.272 116.235 115.700 0.439 0.000 2.745 57 S HA 0.425 4.894 4.470 -0.001 0.000 0.292 57 S C 0.538 175.143 174.600 0.008 0.000 1.127 57 S CA -0.810 57.495 58.200 0.176 0.000 1.007 57 S CB 1.211 64.451 63.200 0.067 0.000 1.165 57 S HN 0.639 nan 8.310 nan 0.000 0.544 58 K N 1.201 121.533 120.400 -0.112 0.000 2.228 58 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 58 K C 0.883 177.217 176.600 -0.443 0.000 1.045 58 K CA 1.782 57.920 56.287 -0.249 0.000 0.931 58 K CB -0.556 31.843 32.500 -0.168 0.000 0.727 58 K HN 0.776 nan 8.250 nan 0.000 0.458 59 D N -2.684 117.525 120.400 -0.318 0.000 2.395 59 D HA -0.012 4.627 4.640 -0.001 0.000 0.213 59 D C -0.266 175.905 176.300 -0.215 0.000 1.110 59 D CA -0.485 53.337 54.000 -0.296 0.000 0.835 59 D CB -0.349 40.395 40.800 -0.093 0.000 0.965 59 D HN 0.416 nan 8.370 nan 0.000 0.505 60 W N -0.007 121.214 121.300 -0.132 0.000 1.432 60 W HA -0.271 4.389 4.660 0.000 0.000 0.247 60 W C 0.373 176.597 176.519 -0.492 0.000 1.009 60 W CA 0.304 57.396 57.345 -0.423 0.000 0.410 60 W CB -2.295 26.904 29.460 -0.435 0.000 2.021 60 W HN 0.192 nan 8.180 nan 0.000 1.167 61 S N 0.617 116.262 115.700 -0.092 0.000 2.592 61 S HA 0.687 5.156 4.470 -0.001 0.000 0.271 61 S C -0.192 174.281 174.600 -0.211 0.000 1.326 61 S CA -0.518 57.614 58.200 -0.113 0.000 1.024 61 S CB 1.044 64.263 63.200 0.032 0.000 0.921 61 S HN 0.075 nan 8.310 nan 0.000 0.527 62 F N 0.989 120.833 119.950 -0.177 0.000 2.411 62 F HA 0.644 5.170 4.527 -0.001 0.000 0.324 62 F C -0.042 175.741 175.800 -0.028 0.000 1.086 62 F CA -0.712 57.114 58.000 -0.290 0.000 1.028 62 F CB 1.154 39.665 39.000 -0.815 0.000 1.284 62 F HN 0.764 nan 8.300 nan 0.000 0.501 63 Y N -0.606 119.851 120.300 0.262 0.000 2.482 63 Y HA 0.771 5.321 4.550 -0.001 0.000 0.334 63 Y C -2.101 173.966 175.900 0.279 0.000 1.091 63 Y CA -1.566 56.693 58.100 0.265 0.000 1.027 63 Y CB 0.837 39.361 38.460 0.107 0.000 1.306 63 Y HN 0.443 nan 8.280 nan 0.000 0.446 64 L N 3.901 125.332 121.223 0.347 0.000 2.371 64 L HA 0.606 4.946 4.340 -0.001 0.000 0.262 64 L C -1.578 175.478 176.870 0.309 0.000 1.006 64 L CA -1.327 53.676 54.840 0.273 0.000 0.818 64 L CB 2.498 44.738 42.059 0.301 0.000 1.354 64 L HN 0.699 nan 8.230 nan 0.000 0.415 65 L N 1.963 123.315 121.223 0.215 0.000 2.345 65 L HA 0.486 4.825 4.340 -0.001 0.000 0.274 65 L C -1.192 175.752 176.870 0.124 0.000 0.999 65 L CA -0.134 54.839 54.840 0.221 0.000 0.849 65 L CB 0.700 42.817 42.059 0.097 0.000 1.220 65 L HN 0.232 nan 8.230 nan 0.000 0.422 66 Y N 5.394 125.824 120.300 0.216 0.000 2.320 66 Y HA 0.600 5.149 4.550 -0.001 0.000 0.324 66 Y C -0.404 175.693 175.900 0.329 0.000 1.190 66 Y CA 0.134 58.405 58.100 0.286 0.000 1.215 66 Y CB 1.243 39.775 38.460 0.121 0.000 1.221 66 Y HN 0.573 nan 8.280 nan 0.000 0.486 67 Y N -1.031 119.343 120.300 0.123 0.000 2.573 67 Y HA 0.593 5.142 4.550 -0.001 0.000 0.328 67 Y C -1.269 174.684 175.900 0.088 0.000 1.170 67 Y CA -1.801 56.329 58.100 0.051 0.000 1.078 67 Y CB 1.072 39.555 38.460 0.038 0.000 1.341 67 Y HN 0.552 nan 8.280 nan 0.000 0.459 68 T N 1.928 116.490 114.554 0.013 0.000 2.916 68 T HA 0.317 4.667 4.350 -0.001 0.000 0.305 68 T C -1.532 173.084 174.700 -0.140 0.000 1.119 68 T CA -0.614 61.432 62.100 -0.089 0.000 1.008 68 T CB 1.648 70.441 68.868 -0.126 0.000 1.129 68 T HN 0.924 nan 8.240 nan 0.000 0.480 69 E N 3.269 123.256 120.200 -0.354 0.000 2.360 69 E HA 0.412 4.761 4.350 -0.001 0.000 0.269 69 E C -0.996 175.436 176.600 -0.279 0.000 1.022 69 E CA -0.026 55.855 56.400 -0.865 0.000 0.887 69 E CB 0.338 29.597 29.700 -0.735 0.000 0.990 69 E HN 0.511 nan 8.360 nan 0.000 0.426 70 F N 0.217 119.840 119.950 -0.546 0.000 2.741 70 F HA 0.492 5.019 4.527 -0.001 0.000 0.313 70 F C -1.598 174.034 175.800 -0.281 0.000 1.153 70 F CA -1.158 56.634 58.000 -0.345 0.000 0.931 70 F CB 1.314 40.070 39.000 -0.407 0.000 1.335 70 F HN 0.068 nan 8.300 nan 0.000 0.460 71 T N 4.063 118.279 114.554 -0.564 0.000 2.930 71 T HA 0.482 4.831 4.350 -0.001 0.000 0.313 71 T C -2.821 171.626 174.700 -0.421 0.000 1.019 71 T CA -1.033 60.735 62.100 -0.553 0.000 1.004 71 T CB 1.574 70.309 68.868 -0.223 0.000 0.987 71 T HN 0.508 nan 8.240 nan 0.000 0.456 72 P HA 0.425 nan 4.420 nan 0.000 0.271 72 P C -0.561 176.803 177.300 0.106 0.000 1.233 72 P CA -0.181 62.894 63.100 -0.043 0.000 0.789 72 P CB 0.725 32.467 31.700 0.071 0.000 0.951 73 T N -0.675 114.017 114.554 0.231 0.000 2.762 73 T HA 0.185 4.534 4.350 -0.001 0.000 0.301 73 T C 0.515 175.302 174.700 0.145 0.000 1.299 73 T CA -0.573 61.614 62.100 0.145 0.000 1.005 73 T CB 1.354 70.293 68.868 0.119 0.000 1.377 73 T HN 0.306 nan 8.240 nan 0.000 0.504 74 E N 0.236 120.489 120.200 0.088 0.000 2.502 74 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 74 E C 1.275 177.912 176.600 0.061 0.000 1.062 74 E CA 0.385 56.824 56.400 0.066 0.000 0.867 74 E CB 0.084 29.808 29.700 0.039 0.000 0.888 74 E HN 0.524 nan 8.360 nan 0.000 0.510 75 K N -0.419 120.024 120.400 0.071 0.000 2.425 75 K HA 0.158 4.478 4.320 -0.001 0.000 0.201 75 K C 0.116 176.746 176.600 0.051 0.000 1.128 75 K CA -0.199 56.118 56.287 0.049 0.000 1.000 75 K CB 0.637 33.157 32.500 0.034 0.000 0.961 75 K HN -0.170 nan 8.250 nan 0.000 0.555 76 D N 3.017 123.475 120.400 0.096 0.000 2.295 76 D HA 0.162 4.801 4.640 -0.001 0.000 0.248 76 D C -0.819 175.544 176.300 0.105 0.000 1.154 76 D CA 0.076 54.108 54.000 0.054 0.000 0.857 76 D CB 1.433 42.318 40.800 0.142 0.000 1.117 76 D HN 0.155 nan 8.370 nan 0.000 0.468 77 E N 1.768 121.942 120.200 -0.043 0.000 2.191 77 E HA 0.374 4.723 4.350 -0.001 0.000 0.278 77 E C -0.773 175.778 176.600 -0.082 0.000 0.972 77 E CA -0.617 55.822 56.400 0.064 0.000 0.804 77 E CB 1.461 31.185 29.700 0.040 0.000 1.110 77 E HN 0.348 nan 8.360 nan 0.000 0.394 78 Y N 0.642 121.115 120.300 0.288 0.000 2.562 78 Y HA 0.757 5.306 4.550 -0.001 0.000 0.343 78 Y C 0.199 176.204 175.900 0.175 0.000 1.025 78 Y CA -0.687 57.527 58.100 0.191 0.000 1.082 78 Y CB 2.204 40.738 38.460 0.123 0.000 1.264 78 Y HN 0.635 nan 8.280 nan 0.000 0.478 79 A N 0.030 122.979 122.820 0.216 0.000 2.493 79 A HA 0.678 4.998 4.320 -0.001 0.000 0.300 79 A C -2.014 175.600 177.584 0.050 0.000 1.152 79 A CA -0.690 51.431 52.037 0.139 0.000 0.643 79 A CB 1.083 20.142 19.000 0.098 0.000 1.316 79 A HN 0.801 nan 8.150 nan 0.000 0.469 80 c N 0.764 119.381 118.600 0.028 0.000 2.442 80 c HA 0.737 5.306 4.570 -0.001 0.000 0.335 80 c C -0.291 173.774 174.090 -0.041 0.000 1.134 80 c CA -0.450 55.864 56.329 -0.025 0.000 1.344 80 c CB -0.084 42.418 42.510 -0.013 0.000 1.956 80 c HN 0.775 nan 8.230 nan 0.000 0.438 81 R N 4.955 125.412 120.500 -0.072 0.000 2.207 81 R HA 0.696 5.035 4.340 -0.001 0.000 0.334 81 R C -1.440 174.786 176.300 -0.123 0.000 1.013 81 R CA -0.189 55.865 56.100 -0.076 0.000 0.858 81 R CB 1.178 31.440 30.300 -0.063 0.000 1.094 81 R HN 0.637 nan 8.270 nan 0.000 0.457 82 V N 4.952 124.800 119.914 -0.110 0.000 2.487 82 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 82 V C -0.488 175.550 176.094 -0.093 0.000 1.028 82 V CA -0.901 61.312 62.300 -0.145 0.000 0.860 82 V CB 1.774 33.500 31.823 -0.161 0.000 0.991 82 V HN 0.700 nan 8.190 nan 0.000 0.427 83 N N 3.134 121.780 118.700 -0.090 0.000 2.314 83 N HA 0.519 5.258 4.740 -0.001 0.000 0.304 83 N C -1.272 174.247 175.510 0.015 0.000 1.073 83 N CA -0.367 52.661 53.050 -0.037 0.000 0.822 83 N CB 1.550 40.009 38.487 -0.048 0.000 1.280 83 N HN 0.873 nan 8.380 nan 0.000 0.489 84 H N 1.327 120.356 119.070 -0.068 0.000 3.064 84 H HA 0.131 4.686 4.556 -0.001 0.000 0.352 84 H C 0.339 175.666 175.328 -0.002 0.000 1.260 84 H CA -0.440 55.583 56.048 -0.041 0.000 1.160 84 H CB 1.588 31.317 29.762 -0.055 0.000 1.879 84 H HN 0.278 nan 8.280 nan 0.000 0.544 85 V N 2.977 122.594 119.914 -0.495 0.000 2.982 85 V HA -0.126 3.993 4.120 -0.001 0.000 0.265 85 V C 1.235 177.332 176.094 0.004 0.000 1.122 85 V CA 2.743 64.911 62.300 -0.221 0.000 1.143 85 V CB -0.966 30.694 31.823 -0.271 0.000 0.726 85 V HN 0.779 nan 8.190 nan 0.000 0.507 86 T N -1.836 112.852 114.554 0.222 0.000 3.134 86 T HA 0.406 4.755 4.350 -0.001 0.000 0.260 86 T C 0.230 175.019 174.700 0.147 0.000 1.027 86 T CA -0.266 61.963 62.100 0.216 0.000 0.913 86 T CB -0.343 68.701 68.868 0.292 0.000 1.046 86 T HN 0.404 nan 8.240 nan 0.000 0.553 87 L N 2.471 123.765 121.223 0.118 0.000 2.294 87 L HA 0.392 4.731 4.340 -0.001 0.000 0.283 87 L C 1.459 178.352 176.870 0.038 0.000 1.015 87 L CA -0.827 54.054 54.840 0.068 0.000 0.831 87 L CB 1.523 43.617 42.059 0.059 0.000 1.217 87 L HN 0.217 nan 8.230 nan 0.000 0.420 88 S N 1.360 117.079 115.700 0.031 0.000 2.441 88 S HA -0.187 4.283 4.470 -0.001 0.000 0.242 88 S C 0.643 175.250 174.600 0.011 0.000 1.018 88 S CA 0.994 59.206 58.200 0.019 0.000 0.988 88 S CB -0.364 62.847 63.200 0.018 0.000 0.778 88 S HN 0.819 nan 8.310 nan 0.000 0.498 89 Q N -0.534 119.272 119.800 0.011 0.000 2.776 89 Q HA 0.287 4.626 4.340 -0.001 0.000 0.289 89 Q C -3.633 172.367 176.000 -0.001 0.000 0.912 89 Q CA -1.684 54.121 55.803 0.002 0.000 0.789 89 Q CB 0.142 28.880 28.738 -0.000 0.000 1.498 89 Q HN 0.067 nan 8.270 nan 0.000 0.408 90 P HA 0.012 nan 4.420 nan 0.000 0.263 90 P C -0.885 176.406 177.300 -0.015 0.000 1.175 90 P CA 0.451 63.539 63.100 -0.019 0.000 0.761 90 P CB 0.361 32.046 31.700 -0.026 0.000 0.794 91 K N 3.771 124.159 120.400 -0.020 0.000 2.265 91 K HA 0.460 4.780 4.320 -0.001 0.000 0.267 91 K C -0.649 175.941 176.600 -0.018 0.000 0.994 91 K CA -0.633 55.646 56.287 -0.013 0.000 0.860 91 K CB 0.475 32.968 32.500 -0.012 0.000 1.099 91 K HN 0.377 nan 8.250 nan 0.000 0.448 92 I N 5.039 125.606 120.570 -0.005 0.000 2.354 92 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 92 I C -0.708 175.422 176.117 0.021 0.000 0.989 92 I CA -1.187 60.114 61.300 0.002 0.000 1.188 92 I CB 1.846 39.848 38.000 0.004 0.000 1.342 92 I HN 0.359 nan 8.210 nan 0.000 0.457 93 V N 7.617 127.551 119.914 0.034 0.000 2.409 93 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 93 V C -0.230 175.922 176.094 0.097 0.000 1.020 93 V CA -0.559 61.778 62.300 0.062 0.000 0.848 93 V CB 1.472 33.337 31.823 0.071 0.000 0.990 93 V HN 0.761 nan 8.190 nan 0.000 0.430 94 K N 5.034 125.497 120.400 0.106 0.000 2.185 94 K HA 0.335 4.654 4.320 -0.001 0.000 0.271 94 K C -0.568 176.170 176.600 0.229 0.000 1.013 94 K CA -0.530 55.847 56.287 0.150 0.000 0.943 94 K CB 0.904 33.467 32.500 0.106 0.000 0.998 94 K HN 0.687 nan 8.250 nan 0.000 0.468 95 W N 3.404 124.759 121.300 0.091 0.000 2.253 95 W HA 0.118 4.778 4.660 -0.001 0.000 0.322 95 W C -0.836 175.752 176.519 0.115 0.000 1.342 95 W CA 0.064 57.474 57.345 0.109 0.000 1.218 95 W CB 0.551 30.088 29.460 0.130 0.000 1.205 95 W HN 0.652 nan 8.180 nan 0.000 0.551 96 D N 5.301 125.512 120.400 -0.316 0.000 2.593 96 D HA 0.196 4.836 4.640 -0.001 0.000 0.251 96 D C 0.900 176.823 176.300 -0.628 0.000 1.140 96 D CA -0.659 53.065 54.000 -0.460 0.000 0.855 96 D CB 1.320 42.029 40.800 -0.151 0.000 1.267 96 D HN 0.624 nan 8.370 nan 0.000 0.532 97 R N 1.984 122.010 120.500 -0.790 0.000 2.328 97 R HA 0.113 4.453 4.340 -0.001 0.000 0.206 97 R C -0.436 175.781 176.300 -0.138 0.000 0.990 97 R CA 0.336 56.169 56.100 -0.446 0.000 1.085 97 R CB 0.199 30.235 30.300 -0.441 0.000 0.998 97 R HN 0.145 nan 8.270 nan 0.000 0.484 98 D N 0.233 120.557 120.400 -0.127 0.000 2.407 98 D HA 0.203 4.843 4.640 -0.001 0.000 0.208 98 D C 0.493 176.786 176.300 -0.012 0.000 1.083 98 D CA 0.467 54.437 54.000 -0.050 0.000 0.844 98 D CB 0.459 41.225 40.800 -0.056 0.000 0.967 98 D HN 0.251 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.602 119.600 0.004 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.625 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411