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 2p5e_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.633 32.600 0.055 0.000 1.302 1 I N 3.104 123.661 120.570 -0.021 0.000 2.291 1 I HA 0.295 4.466 4.170 0.001 0.000 0.292 1 I C -0.105 176.030 176.117 0.029 0.000 1.064 1 I CA -0.101 61.183 61.300 -0.026 0.000 1.269 1 I CB 0.408 38.353 38.000 -0.092 0.000 1.418 1 I HN 0.743 nan 8.210 nan 0.000 0.485 2 Q N 7.438 127.297 119.800 0.099 0.000 2.309 2 Q HA 0.746 5.087 4.340 0.001 0.000 0.264 2 Q C -1.109 175.008 176.000 0.195 0.000 1.008 2 Q CA -1.001 54.924 55.803 0.204 0.000 0.853 2 Q CB 2.466 31.318 28.738 0.190 0.000 1.314 2 Q HN 0.495 nan 8.270 nan 0.000 0.448 3 R N 0.859 121.524 120.500 0.275 0.000 2.740 3 R HA 0.452 4.793 4.340 0.001 0.000 0.282 3 R C -0.650 175.801 176.300 0.251 0.000 0.969 3 R CA -0.864 55.366 56.100 0.217 0.000 0.918 3 R CB 2.207 32.617 30.300 0.183 0.000 1.175 3 R HN 0.698 nan 8.270 nan 0.000 0.464 4 T N 3.063 117.721 114.554 0.174 0.000 2.869 4 T HA 0.271 4.621 4.350 0.001 0.000 0.295 4 T C -2.164 172.591 174.700 0.093 0.000 0.987 4 T CA -1.831 60.350 62.100 0.134 0.000 1.109 4 T CB 0.633 69.561 68.868 0.100 0.000 0.932 4 T HN 0.300 nan 8.240 nan 0.000 0.518 5 P HA 0.218 nan 4.420 nan 0.000 0.271 5 P C -0.678 176.641 177.300 0.031 0.000 1.220 5 P CA -0.194 62.912 63.100 0.010 0.000 0.768 5 P CB 0.443 31.981 31.700 -0.271 0.000 0.848 6 K N 3.051 123.494 120.400 0.073 0.000 2.144 6 K HA 0.534 4.854 4.320 0.001 0.000 0.270 6 K C 0.051 176.678 176.600 0.045 0.000 1.005 6 K CA -0.479 55.843 56.287 0.057 0.000 0.932 6 K CB 0.668 33.207 32.500 0.066 0.000 1.021 6 K HN 0.452 nan 8.250 nan 0.000 0.462 7 I N 2.196 122.804 120.570 0.064 0.000 2.534 7 I HA 0.201 4.371 4.170 0.001 0.000 0.288 7 I C -0.780 175.431 176.117 0.157 0.000 1.077 7 I CA -0.727 60.627 61.300 0.090 0.000 1.051 7 I CB 2.094 40.125 38.000 0.051 0.000 1.234 7 I HN 0.420 nan 8.210 nan 0.000 0.425 8 Q N 5.014 124.972 119.800 0.263 0.000 2.356 8 Q HA 0.677 5.018 4.340 0.001 0.000 0.270 8 Q C -1.420 174.864 176.000 0.473 0.000 1.058 8 Q CA -0.888 55.119 55.803 0.340 0.000 0.802 8 Q CB 3.701 32.639 28.738 0.332 0.000 1.303 8 Q HN 0.403 nan 8.270 nan 0.000 0.444 9 V N 3.384 123.565 119.914 0.445 0.000 2.487 9 V HA 0.651 4.771 4.120 0.001 0.000 0.298 9 V C -1.060 175.419 176.094 0.642 0.000 1.028 9 V CA -0.700 61.840 62.300 0.399 0.000 0.860 9 V CB 0.560 32.562 31.823 0.297 0.000 0.991 9 V HN 0.780 nan 8.190 nan 0.000 0.427 10 Y N 1.450 121.936 120.300 0.310 0.000 2.741 10 Y HA 0.744 5.294 4.550 0.001 0.000 0.339 10 Y C -0.383 175.626 175.900 0.181 0.000 1.226 10 Y CA -1.264 57.087 58.100 0.420 0.000 1.072 10 Y CB 0.866 39.488 38.460 0.269 0.000 1.331 10 Y HN 0.565 nan 8.280 nan 0.000 0.453 11 S N 0.871 116.827 115.700 0.427 0.000 2.617 11 S HA 0.443 4.913 4.470 0.001 0.000 0.283 11 S C 0.768 175.494 174.600 0.210 0.000 1.189 11 S CA -0.501 57.831 58.200 0.220 0.000 1.036 11 S CB 2.168 65.626 63.200 0.430 0.000 1.014 11 S HN 1.026 nan 8.310 nan 0.000 0.522 12 R N 0.812 121.351 120.500 0.066 0.000 2.073 12 R HA -0.063 4.278 4.340 0.001 0.000 0.234 12 R C 0.129 176.310 176.300 -0.198 0.000 1.134 12 R CA 1.238 57.261 56.100 -0.130 0.000 0.952 12 R CB -0.175 29.927 30.300 -0.330 0.000 0.850 12 R HN 0.790 nan 8.270 nan 0.000 0.433 13 H N -0.571 118.609 119.070 0.184 0.000 2.651 13 H HA 0.349 4.905 4.556 0.001 0.000 0.353 13 H C -2.330 173.095 175.328 0.163 0.000 1.178 13 H CA -2.852 53.281 56.048 0.142 0.000 1.224 13 H CB 1.061 30.889 29.762 0.109 0.000 1.702 13 H HN 0.024 nan 8.280 nan 0.000 0.550 14 P HA 0.019 nan 4.420 nan 0.000 0.262 14 P C -0.554 176.868 177.300 0.204 0.000 1.182 14 P CA 0.030 63.253 63.100 0.204 0.000 0.761 14 P CB 0.255 32.038 31.700 0.138 0.000 0.795 15 A N 3.916 126.886 122.820 0.250 0.000 2.492 15 A HA 0.153 4.474 4.320 0.001 0.000 0.254 15 A C 0.136 177.804 177.584 0.139 0.000 1.091 15 A CA 0.160 52.347 52.037 0.251 0.000 0.768 15 A CB -0.278 19.004 19.000 0.469 0.000 1.028 15 A HN 0.546 nan 8.150 nan 0.000 0.498 16 E N 2.753 122.995 120.200 0.070 0.000 2.255 16 E HA 0.142 4.492 4.350 0.001 0.000 0.256 16 E C -1.083 175.520 176.600 0.005 0.000 0.887 16 E CA -1.008 55.414 56.400 0.036 0.000 0.782 16 E CB 1.094 30.803 29.700 0.016 0.000 1.214 16 E HN 0.692 nan 8.360 nan 0.000 0.417 17 N N 1.525 120.243 118.700 0.029 0.000 2.301 17 N HA -0.036 4.704 4.740 0.001 0.000 0.267 17 N C 1.090 176.592 175.510 -0.014 0.000 1.304 17 N CA 1.589 54.650 53.050 0.019 0.000 0.851 17 N CB 0.841 39.354 38.487 0.043 0.000 1.070 17 N HN 0.957 nan 8.380 nan 0.000 0.483 18 G N 1.603 110.377 108.800 -0.043 0.000 2.195 18 G HA2 -0.284 3.677 3.960 0.001 0.000 0.246 18 G HA3 -0.284 3.677 3.960 0.001 0.000 0.246 18 G C -0.035 174.819 174.900 -0.077 0.000 0.984 18 G CA -0.033 45.038 45.100 -0.049 0.000 0.633 18 G HN 0.543 nan 8.290 nan 0.000 0.525 19 K N 1.202 121.543 120.400 -0.098 0.000 2.185 19 K HA 0.565 4.885 4.320 0.001 0.000 0.269 19 K C 0.487 176.980 176.600 -0.179 0.000 0.987 19 K CA -0.098 56.125 56.287 -0.107 0.000 0.865 19 K CB 1.756 34.211 32.500 -0.074 0.000 1.090 19 K HN 0.156 nan 8.250 nan 0.000 0.450 20 S N 2.226 117.826 115.700 -0.166 0.000 2.559 20 S HA -0.005 4.465 4.470 0.001 0.000 0.282 20 S C -0.149 174.326 174.600 -0.208 0.000 1.336 20 S CA 0.286 58.352 58.200 -0.223 0.000 1.037 20 S CB 0.141 63.239 63.200 -0.170 0.000 0.853 20 S HN 0.814 nan 8.310 nan 0.000 0.523 21 N N 0.754 119.277 118.700 -0.295 0.000 3.449 21 N HA 0.479 5.219 4.740 0.001 0.000 0.312 21 N C -2.114 173.304 175.510 -0.153 0.000 1.557 21 N CA -0.732 52.267 53.050 -0.084 0.000 0.864 21 N CB 0.510 38.894 38.487 -0.172 0.000 1.799 21 N HN 0.482 nan 8.380 nan 0.000 0.554 22 F N 1.239 121.323 119.950 0.222 0.000 2.547 22 F HA 0.490 5.017 4.527 0.001 0.000 0.316 22 F C -0.741 175.066 175.800 0.011 0.000 1.121 22 F CA -0.636 57.462 58.000 0.164 0.000 0.911 22 F CB 1.662 40.679 39.000 0.028 0.000 1.179 22 F HN 0.238 nan 8.300 nan 0.000 0.443 23 L N 4.481 125.553 121.223 -0.252 0.000 2.265 23 L HA 0.467 4.807 4.340 0.001 0.000 0.288 23 L C -0.804 175.834 176.870 -0.385 0.000 1.058 23 L CA -0.201 54.121 54.840 -0.864 0.000 0.809 23 L CB 0.428 41.550 42.059 -1.561 0.000 1.179 23 L HN 0.589 nan 8.230 nan 0.000 0.429 24 N N 3.579 122.005 118.700 -0.457 0.000 2.370 24 N HA 0.587 5.327 4.740 0.001 0.000 0.303 24 N C -1.589 173.738 175.510 -0.306 0.000 1.103 24 N CA -0.727 52.085 53.050 -0.398 0.000 0.848 24 N CB 1.783 39.741 38.487 -0.882 0.000 1.235 24 N HN 0.582 nan 8.380 nan 0.000 0.496 25 c N 2.915 121.500 118.600 -0.025 0.000 2.478 25 c HA 0.373 4.943 4.570 0.001 0.000 0.334 25 c C -1.370 172.915 174.090 0.325 0.000 1.106 25 c CA -0.651 55.752 56.329 0.123 0.000 1.363 25 c CB -1.038 41.515 42.510 0.071 0.000 1.941 25 c HN 0.777 nan 8.230 nan 0.000 0.436 26 Y N 6.698 127.159 120.300 0.268 0.000 2.353 26 Y HA 0.581 5.131 4.550 0.001 0.000 0.340 26 Y C -0.057 176.015 175.900 0.288 0.000 0.972 26 Y CA -0.531 57.770 58.100 0.334 0.000 1.157 26 Y CB 1.177 39.893 38.460 0.427 0.000 1.157 26 Y HN 0.657 nan 8.280 nan 0.000 0.495 27 V N 3.843 123.772 119.914 0.025 0.000 2.459 27 V HA 0.927 5.048 4.120 0.001 0.000 0.295 27 V C -0.451 175.662 176.094 0.031 0.000 1.029 27 V CA -0.183 62.112 62.300 -0.009 0.000 0.874 27 V CB 0.771 32.566 31.823 -0.047 0.000 0.985 27 V HN 0.836 nan 8.190 nan 0.000 0.438 28 S N 2.006 117.746 115.700 0.066 0.000 2.671 28 S HA 0.844 5.315 4.470 0.001 0.000 0.277 28 S C 0.663 175.390 174.600 0.213 0.000 1.165 28 S CA -0.016 58.242 58.200 0.097 0.000 0.822 28 S CB 1.169 64.236 63.200 -0.222 0.000 1.150 28 S HN 2.634 nan 8.310 nan 0.000 0.479 29 G N 0.370 109.232 108.800 0.104 0.000 2.179 29 G HA2 -0.188 3.773 3.960 0.001 0.000 0.257 29 G HA3 -0.188 3.773 3.960 0.001 0.000 0.257 29 G C -0.243 174.754 174.900 0.161 0.000 1.010 29 G CA 0.796 45.955 45.100 0.099 0.000 0.736 29 G HN 1.663 nan 8.290 nan 0.000 0.513 30 F N -1.234 118.777 119.950 0.100 0.000 2.523 30 F HA 0.915 5.443 4.527 0.001 0.000 0.329 30 F C -0.061 175.937 175.800 0.330 0.000 1.061 30 F CA -1.937 56.111 58.000 0.081 0.000 0.967 30 F CB 1.637 40.486 39.000 -0.253 0.000 1.218 30 F HN 0.194 nan 8.300 nan 0.000 0.480 31 H N 1.391 120.745 119.070 0.474 0.000 3.123 31 H HA 0.322 4.878 4.556 0.001 0.000 0.346 31 H C -3.086 172.559 175.328 0.528 0.000 1.138 31 H CA -1.506 54.835 56.048 0.488 0.000 1.273 31 H CB 3.115 33.003 29.762 0.210 0.000 1.926 31 H HN 0.491 nan 8.280 nan 0.000 0.524 32 P HA 0.010 nan 4.420 nan 0.000 0.282 32 P C 0.737 178.176 177.300 0.233 0.000 1.286 32 P CA 0.025 63.177 63.100 0.088 0.000 0.777 32 P CB 0.836 32.569 31.700 0.055 0.000 1.184 33 S N -2.298 113.265 115.700 -0.228 0.000 2.436 33 S HA -0.080 4.391 4.470 0.001 0.000 0.228 33 S C 0.771 175.374 174.600 0.005 0.000 1.014 33 S CA 0.422 58.323 58.200 -0.498 0.000 0.950 33 S CB -1.058 61.392 63.200 -1.250 0.000 0.784 33 S HN 0.459 nan 8.310 nan 0.000 0.504 34 D N 1.401 121.793 120.400 -0.012 0.000 2.472 34 D HA 0.296 4.936 4.640 0.001 0.000 0.248 34 D C -0.543 175.804 176.300 0.079 0.000 1.174 34 D CA 0.468 54.465 54.000 -0.005 0.000 0.883 34 D CB -0.018 40.749 40.800 -0.054 0.000 1.149 34 D HN 0.492 nan 8.370 nan 0.000 0.488 35 I N 2.099 122.680 120.570 0.019 0.000 2.842 35 I HA 0.246 4.417 4.170 0.001 0.000 0.297 35 I C -1.501 174.547 176.117 -0.115 0.000 1.380 35 I CA -0.758 60.520 61.300 -0.037 0.000 1.018 35 I CB 1.988 39.818 38.000 -0.284 0.000 1.311 35 I HN 0.298 nan 8.210 nan 0.000 0.439 36 E N 6.014 126.120 120.200 -0.157 0.000 2.155 36 E HA 0.619 4.969 4.350 0.001 0.000 0.264 36 E C -1.986 174.432 176.600 -0.303 0.000 0.886 36 E CA -0.583 55.705 56.400 -0.188 0.000 0.752 36 E CB 1.834 31.461 29.700 -0.122 0.000 1.133 36 E HN 0.395 nan 8.360 nan 0.000 0.414 37 V N 4.899 124.525 119.914 -0.480 0.000 2.525 37 V HA 0.377 4.498 4.120 0.001 0.000 0.299 37 V C -0.741 175.058 176.094 -0.493 0.000 1.034 37 V CA -0.903 61.008 62.300 -0.650 0.000 0.863 37 V CB 1.887 32.900 31.823 -1.350 0.000 0.999 37 V HN 0.714 nan 8.190 nan 0.000 0.423 38 D N 4.238 124.468 120.400 -0.284 0.000 2.481 38 D HA 0.568 5.208 4.640 0.001 0.000 0.244 38 D C -0.739 175.490 176.300 -0.118 0.000 1.057 38 D CA -0.345 53.557 54.000 -0.163 0.000 0.848 38 D CB 3.023 43.759 40.800 -0.106 0.000 1.388 38 D HN 0.310 nan 8.370 nan 0.000 0.475 39 L N 2.028 123.208 121.223 -0.073 0.000 2.307 39 L HA 0.480 4.820 4.340 0.001 0.000 0.282 39 L C -0.167 176.696 176.870 -0.012 0.000 1.051 39 L CA -0.655 54.158 54.840 -0.046 0.000 0.804 39 L CB 0.958 42.984 42.059 -0.055 0.000 1.197 39 L HN 0.128 nan 8.230 nan 0.000 0.431 40 L N 3.599 124.830 121.223 0.013 0.000 2.342 40 L HA 0.576 4.916 4.340 0.001 0.000 0.271 40 L C -0.321 176.564 176.870 0.024 0.000 1.008 40 L CA -0.686 54.161 54.840 0.012 0.000 0.818 40 L CB 2.027 44.083 42.059 -0.005 0.000 1.296 40 L HN 0.517 nan 8.230 nan 0.000 0.427 41 K N 2.901 123.272 120.400 -0.049 0.000 2.559 41 K HA 0.277 4.597 4.320 0.001 0.000 0.249 41 K C -0.597 175.881 176.600 -0.203 0.000 0.958 41 K CA -0.478 55.661 56.287 -0.247 0.000 0.901 41 K CB 0.669 33.101 32.500 -0.113 0.000 1.124 41 K HN 0.663 nan 8.250 nan 0.000 0.437 42 N N 3.206 121.763 118.700 -0.238 0.000 2.727 42 N HA -0.212 4.528 4.740 0.001 0.000 0.249 42 N C 0.563 176.029 175.510 -0.073 0.000 1.048 42 N CA 1.554 54.525 53.050 -0.133 0.000 0.714 42 N CB -1.266 37.150 38.487 -0.118 0.000 0.959 42 N HN 1.124 nan 8.380 nan 0.000 0.544 43 G N -1.130 107.635 108.800 -0.059 0.000 2.212 43 G HA2 -0.339 3.622 3.960 0.001 0.000 0.266 43 G HA3 -0.339 3.622 3.960 0.001 0.000 0.266 43 G C -0.149 174.733 174.900 -0.031 0.000 0.978 43 G CA 0.753 45.832 45.100 -0.035 0.000 0.632 43 G HN 0.582 nan 8.290 nan 0.000 0.537 44 E N 0.358 120.537 120.200 -0.036 0.000 2.216 44 E HA 0.427 4.777 4.350 0.001 0.000 0.279 44 E C 0.483 177.072 176.600 -0.017 0.000 0.997 44 E CA -0.883 55.502 56.400 -0.024 0.000 0.817 44 E CB 1.244 30.931 29.700 -0.022 0.000 1.096 44 E HN 0.313 nan 8.360 nan 0.000 0.393 45 R N 3.466 123.957 120.500 -0.015 0.000 2.449 45 R HA 0.088 4.428 4.340 0.001 0.000 0.296 45 R C -0.309 175.990 176.300 -0.002 0.000 1.047 45 R CA -0.104 55.988 56.100 -0.013 0.000 1.018 45 R CB 0.215 30.504 30.300 -0.018 0.000 0.962 45 R HN 0.512 nan 8.270 nan 0.000 0.428 46 I N 5.183 125.756 120.570 0.005 0.000 2.471 46 I HA -0.045 4.125 4.170 0.001 0.000 0.286 46 I C 1.258 177.379 176.117 0.008 0.000 1.079 46 I CA 0.085 61.395 61.300 0.017 0.000 1.398 46 I CB 1.376 39.393 38.000 0.028 0.000 1.403 46 I HN 0.757 nan 8.210 nan 0.000 0.530 47 E N 4.321 124.528 120.200 0.010 0.000 2.006 47 E HA -0.139 4.211 4.350 0.001 0.000 0.192 47 E C 0.218 176.823 176.600 0.008 0.000 0.993 47 E CA 1.180 57.585 56.400 0.008 0.000 0.808 47 E CB 0.054 29.759 29.700 0.008 0.000 0.764 47 E HN 0.343 nan 8.360 nan 0.000 0.449 48 K N 1.465 121.869 120.400 0.008 0.000 2.127 48 K HA 0.205 4.525 4.320 0.001 0.000 0.261 48 K C -1.278 175.314 176.600 -0.012 0.000 1.129 48 K CA 0.029 56.318 56.287 0.002 0.000 0.993 48 K CB 0.824 33.329 32.500 0.009 0.000 1.410 48 K HN -0.106 nan 8.250 nan 0.000 0.380 49 V N 2.652 122.555 119.914 -0.018 0.000 2.444 49 V HA 0.296 4.417 4.120 0.001 0.000 0.294 49 V C 0.077 176.111 176.094 -0.099 0.000 1.022 49 V CA -0.910 61.361 62.300 -0.047 0.000 0.850 49 V CB 1.677 33.516 31.823 0.027 0.000 0.992 49 V HN 0.591 nan 8.190 nan 0.000 0.426 50 E N 3.976 123.948 120.200 -0.379 0.000 2.239 50 E HA 0.643 4.993 4.350 0.001 0.000 0.261 50 E C -0.956 175.271 176.600 -0.622 0.000 1.016 50 E CA -0.718 55.361 56.400 -0.536 0.000 0.882 50 E CB 1.761 31.020 29.700 -0.734 0.000 1.190 50 E HN 0.898 nan 8.360 nan 0.000 0.415 51 H N -1.979 116.807 119.070 -0.473 0.000 3.008 51 H HA 0.353 4.909 4.556 0.001 0.000 0.354 51 H C -0.830 174.444 175.328 -0.090 0.000 1.252 51 H CA -0.980 54.819 56.048 -0.415 0.000 1.117 51 H CB 0.895 30.018 29.762 -1.066 0.000 1.857 51 H HN 0.548 nan 8.280 nan 0.000 0.547 52 S N 0.811 116.562 115.700 0.086 0.000 2.617 52 S HA 0.096 4.567 4.470 0.001 0.000 0.259 52 S C -0.162 174.461 174.600 0.039 0.000 1.301 52 S CA -0.685 57.562 58.200 0.079 0.000 0.984 52 S CB 0.514 63.806 63.200 0.153 0.000 0.954 52 S HN 0.587 nan 8.310 nan 0.000 0.572 53 D N 0.747 121.161 120.400 0.023 0.000 2.350 53 D HA 0.241 4.881 4.640 0.001 0.000 0.249 53 D C 0.003 176.315 176.300 0.020 0.000 1.119 53 D CA -0.363 53.645 54.000 0.014 0.000 0.886 53 D CB 0.617 41.414 40.800 -0.004 0.000 1.195 53 D HN 0.446 nan 8.370 nan 0.000 0.437 54 L N 1.980 123.221 121.223 0.029 0.000 2.540 54 L HA 0.127 4.468 4.340 0.001 0.000 0.276 54 L C 0.194 177.043 176.870 -0.035 0.000 1.212 54 L CA 1.019 55.863 54.840 0.006 0.000 0.893 54 L CB 0.356 42.416 42.059 0.002 0.000 1.138 54 L HN 0.295 nan 8.230 nan 0.000 0.491 55 S N 3.475 119.058 115.700 -0.195 0.000 2.671 55 S HA 0.873 5.344 4.470 0.001 0.000 0.277 55 S C -1.198 173.156 174.600 -0.411 0.000 1.165 55 S CA -0.439 57.525 58.200 -0.394 0.000 0.822 55 S CB 0.879 63.724 63.200 -0.592 0.000 1.150 55 S HN 0.549 nan 8.310 nan 0.000 0.479 56 F N -0.721 119.056 119.950 -0.289 0.000 2.685 56 F HA 0.845 5.373 4.527 0.000 0.000 0.315 56 F C -0.211 175.645 175.800 0.094 0.000 1.126 56 F CA -0.941 56.968 58.000 -0.152 0.000 0.950 56 F CB 0.800 39.621 39.000 -0.298 0.000 1.360 56 F HN 0.400 nan 8.300 nan 0.000 0.469 57 S N 0.225 116.126 115.700 0.336 0.000 2.694 57 S HA 0.280 4.750 4.470 0.001 0.000 0.278 57 S C 1.038 175.624 174.600 -0.022 0.000 1.152 57 S CA -0.637 57.654 58.200 0.152 0.000 1.010 57 S CB 1.365 64.626 63.200 0.101 0.000 1.104 57 S HN 0.820 nan 8.310 nan 0.000 0.547 58 K N 0.981 121.301 120.400 -0.133 0.000 2.113 58 K HA -0.193 4.128 4.320 0.001 0.000 0.208 58 K C 0.787 177.088 176.600 -0.499 0.000 1.047 58 K CA 1.964 58.075 56.287 -0.294 0.000 0.928 58 K CB -0.325 32.064 32.500 -0.184 0.000 0.716 58 K HN 0.680 nan 8.250 nan 0.000 0.446 59 D N -1.909 118.308 120.400 -0.306 0.000 2.319 59 D HA -0.106 4.534 4.640 0.001 0.000 0.230 59 D C -0.212 175.976 176.300 -0.186 0.000 1.094 59 D CA 0.060 53.909 54.000 -0.251 0.000 0.856 59 D CB -0.555 40.202 40.800 -0.071 0.000 0.915 59 D HN 0.517 nan 8.370 nan 0.000 0.517 60 W N -0.060 121.188 121.300 -0.088 0.000 1.619 60 W HA -0.281 4.379 4.660 0.001 0.000 0.250 60 W C 0.308 176.573 176.519 -0.423 0.000 1.014 60 W CA 0.453 57.602 57.345 -0.328 0.000 0.427 60 W CB -2.419 26.795 29.460 -0.410 0.000 2.027 60 W HN 0.201 nan 8.180 nan 0.000 1.216 61 S N 1.063 116.722 115.700 -0.067 0.000 2.549 61 S HA 0.542 5.012 4.470 0.001 0.000 0.279 61 S C -0.099 174.373 174.600 -0.213 0.000 1.321 61 S CA -0.584 57.544 58.200 -0.119 0.000 1.054 61 S CB 0.596 63.795 63.200 -0.003 0.000 0.899 61 S HN 0.075 nan 8.310 nan 0.000 0.497 62 F N 2.003 121.756 119.950 -0.330 0.000 2.378 62 F HA 0.528 5.055 4.527 0.001 0.000 0.319 62 F C 0.330 175.782 175.800 -0.579 0.000 1.155 62 F CA -0.552 57.123 58.000 -0.542 0.000 1.157 62 F CB 0.557 39.028 39.000 -0.881 0.000 1.252 62 F HN 0.762 nan 8.300 nan 0.000 0.550 63 Y N -0.591 119.693 120.300 -0.027 0.000 2.513 63 Y HA 0.813 5.363 4.550 0.001 0.000 0.340 63 Y C -2.021 174.029 175.900 0.249 0.000 1.055 63 Y CA -1.774 56.375 58.100 0.081 0.000 1.020 63 Y CB 1.048 39.537 38.460 0.048 0.000 1.301 63 Y HN 0.483 nan 8.280 nan 0.000 0.453 64 L N 3.894 125.405 121.223 0.480 0.000 2.466 64 L HA 0.543 4.883 4.340 0.001 0.000 0.258 64 L C -1.726 175.437 176.870 0.487 0.000 0.973 64 L CA -1.080 54.007 54.840 0.411 0.000 0.826 64 L CB 2.671 44.944 42.059 0.358 0.000 1.372 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.296 123.766 121.223 0.412 0.000 2.319 65 L HA 0.539 4.880 4.340 0.001 0.000 0.281 65 L C -1.368 175.686 176.870 0.307 0.000 1.005 65 L CA 0.035 55.146 54.840 0.452 0.000 0.828 65 L CB 0.937 43.222 42.059 0.375 0.000 1.227 65 L HN 0.260 nan 8.230 nan 0.000 0.415 66 Y N 5.346 125.809 120.300 0.271 0.000 2.342 66 Y HA 0.617 5.167 4.550 0.001 0.000 0.334 66 Y C -0.541 175.460 175.900 0.169 0.000 1.067 66 Y CA -0.127 58.072 58.100 0.164 0.000 1.128 66 Y CB 1.392 39.879 38.460 0.044 0.000 1.200 66 Y HN 0.588 nan 8.280 nan 0.000 0.464 67 Y N -0.960 119.418 120.300 0.130 0.000 2.609 67 Y HA 0.789 5.340 4.550 0.001 0.000 0.336 67 Y C -0.952 175.015 175.900 0.113 0.000 1.129 67 Y CA -1.295 56.842 58.100 0.061 0.000 1.040 67 Y CB 1.829 40.296 38.460 0.012 0.000 1.310 67 Y HN 0.538 nan 8.280 nan 0.000 0.460 68 T N 0.841 115.534 114.554 0.231 0.000 2.885 68 T HA 0.231 4.581 4.350 0.001 0.000 0.322 68 T C -1.716 173.063 174.700 0.132 0.000 1.387 68 T CA -0.727 61.472 62.100 0.165 0.000 1.041 68 T CB 1.665 70.536 68.868 0.005 0.000 1.287 68 T HN 0.954 nan 8.240 nan 0.000 0.491 69 E N 2.375 122.546 120.200 -0.048 0.000 2.392 69 E HA 0.497 4.848 4.350 0.001 0.000 0.264 69 E C -0.950 175.573 176.600 -0.128 0.000 1.024 69 E CA -0.315 55.811 56.400 -0.456 0.000 0.903 69 E CB 0.375 29.807 29.700 -0.446 0.000 0.963 69 E HN 0.454 nan 8.360 nan 0.000 0.432 70 F N 0.169 119.847 119.950 -0.452 0.000 2.713 70 F HA 0.431 4.958 4.527 0.001 0.000 0.311 70 F C -1.680 173.924 175.800 -0.326 0.000 1.141 70 F CA -1.045 56.728 58.000 -0.378 0.000 0.939 70 F CB 1.434 40.073 39.000 -0.601 0.000 1.325 70 F HN 0.126 nan 8.300 nan 0.000 0.453 71 T N 4.225 118.481 114.554 -0.496 0.000 2.912 71 T HA 0.452 4.802 4.350 0.001 0.000 0.326 71 T C -2.841 171.576 174.700 -0.472 0.000 1.080 71 T CA -1.121 60.672 62.100 -0.511 0.000 1.000 71 T CB 1.131 69.873 68.868 -0.210 0.000 1.008 71 T HN 0.463 nan 8.240 nan 0.000 0.473 72 P HA 0.295 nan 4.420 nan 0.000 0.272 72 P C -0.211 177.115 177.300 0.043 0.000 1.223 72 P CA -0.156 62.812 63.100 -0.219 0.000 0.784 72 P CB 0.680 32.298 31.700 -0.136 0.000 0.923 73 T N -3.112 111.573 114.554 0.217 0.000 2.865 73 T HA 0.242 4.592 4.350 0.001 0.000 0.294 73 T C 0.988 175.797 174.700 0.181 0.000 1.119 73 T CA -0.715 61.477 62.100 0.154 0.000 1.007 73 T CB 1.663 70.609 68.868 0.130 0.000 1.225 73 T HN 0.454 nan 8.240 nan 0.000 0.515 74 E N 0.361 120.632 120.200 0.117 0.000 2.118 74 E HA -0.157 4.193 4.350 0.001 0.000 0.195 74 E C 1.415 178.077 176.600 0.103 0.000 0.992 74 E CA 1.231 57.690 56.400 0.099 0.000 0.804 74 E CB 0.031 29.768 29.700 0.061 0.000 0.741 74 E HN 0.638 nan 8.360 nan 0.000 0.458 75 K N -0.139 120.321 120.400 0.099 0.000 2.399 75 K HA 0.086 4.406 4.320 0.001 0.000 0.196 75 K C -0.063 176.584 176.600 0.079 0.000 1.117 75 K CA -0.192 56.141 56.287 0.077 0.000 0.965 75 K CB 0.560 33.088 32.500 0.046 0.000 0.983 75 K HN 0.024 nan 8.250 nan 0.000 0.531 76 D N 3.031 123.490 120.400 0.099 0.000 2.458 76 D HA -0.009 4.632 4.640 0.001 0.000 0.243 76 D C -0.380 175.929 176.300 0.015 0.000 1.146 76 D CA 0.828 54.834 54.000 0.009 0.000 0.877 76 D CB 0.772 41.583 40.800 0.018 0.000 1.176 76 D HN 0.097 nan 8.370 nan 0.000 0.461 77 E N 1.623 121.744 120.200 -0.131 0.000 2.156 77 E HA 0.274 4.624 4.350 0.001 0.000 0.279 77 E C -0.774 175.691 176.600 -0.224 0.000 0.965 77 E CA -0.536 55.844 56.400 -0.033 0.000 0.789 77 E CB 1.052 30.750 29.700 -0.003 0.000 1.098 77 E HN 0.332 nan 8.360 nan 0.000 0.397 78 Y N 0.927 121.369 120.300 0.238 0.000 2.509 78 Y HA 0.704 5.254 4.550 0.001 0.000 0.341 78 Y C 0.209 176.200 175.900 0.151 0.000 1.038 78 Y CA -0.686 57.492 58.100 0.131 0.000 1.089 78 Y CB 2.137 40.587 38.460 -0.016 0.000 1.241 78 Y HN 0.575 nan 8.280 nan 0.000 0.468 79 A N 0.500 123.440 122.820 0.201 0.000 2.599 79 A HA 0.669 4.989 4.320 0.001 0.000 0.290 79 A C -1.915 175.708 177.584 0.065 0.000 1.101 79 A CA -0.748 51.372 52.037 0.140 0.000 0.674 79 A CB 1.111 20.162 19.000 0.085 0.000 1.277 79 A HN 0.831 nan 8.150 nan 0.000 0.419 80 c N 0.831 119.460 118.600 0.049 0.000 2.369 80 c HA 0.825 5.395 4.570 0.001 0.000 0.322 80 c C -0.089 173.986 174.090 -0.026 0.000 1.258 80 c CA -0.475 55.851 56.329 -0.005 0.000 1.487 80 c CB 0.375 42.889 42.510 0.006 0.000 2.165 80 c HN 0.892 nan 8.230 nan 0.000 0.483 81 R N 4.882 125.342 120.500 -0.066 0.000 2.387 81 R HA 0.769 5.110 4.340 0.001 0.000 0.314 81 R C -1.632 174.594 176.300 -0.123 0.000 0.958 81 R CA -0.305 55.751 56.100 -0.074 0.000 0.846 81 R CB 1.324 31.586 30.300 -0.065 0.000 1.147 81 R HN 0.665 nan 8.270 nan 0.000 0.447 82 V N 4.244 124.091 119.914 -0.111 0.000 2.540 82 V HA 0.394 4.515 4.120 0.001 0.000 0.302 82 V C -0.676 175.355 176.094 -0.106 0.000 1.035 82 V CA -0.966 61.243 62.300 -0.152 0.000 0.873 82 V CB 1.876 33.599 31.823 -0.167 0.000 0.992 82 V HN 0.736 nan 8.190 nan 0.000 0.428 83 N N 2.105 120.740 118.700 -0.109 0.000 2.258 83 N HA 0.608 5.348 4.740 0.001 0.000 0.299 83 N C -1.354 174.153 175.510 -0.004 0.000 1.047 83 N CA -0.418 52.600 53.050 -0.053 0.000 0.814 83 N CB 1.855 40.308 38.487 -0.057 0.000 1.413 83 N HN 0.913 nan 8.380 nan 0.000 0.478 84 H N 0.664 119.673 119.070 -0.103 0.000 3.037 84 H HA 0.290 4.846 4.556 0.001 0.000 0.355 84 H C 0.282 175.589 175.328 -0.035 0.000 1.263 84 H CA -0.618 55.376 56.048 -0.089 0.000 1.129 84 H CB 1.119 30.814 29.762 -0.113 0.000 1.861 84 H HN 0.137 nan 8.280 nan 0.000 0.546 85 V N 1.983 121.625 119.914 -0.454 0.000 2.568 85 V HA -0.186 3.934 4.120 0.001 0.000 0.253 85 V C 1.663 177.707 176.094 -0.083 0.000 1.072 85 V CA 3.049 65.204 62.300 -0.242 0.000 1.084 85 V CB -0.749 30.914 31.823 -0.265 0.000 0.676 85 V HN 0.994 nan 8.190 nan 0.000 0.469 86 T N -2.147 112.424 114.554 0.028 0.000 3.088 86 T HA 0.152 4.503 4.350 0.001 0.000 0.259 86 T C 0.623 175.385 174.700 0.104 0.000 1.122 86 T CA 0.221 62.401 62.100 0.134 0.000 1.095 86 T CB -0.371 68.659 68.868 0.271 0.000 0.930 86 T HN 0.372 nan 8.240 nan 0.000 0.508 87 L N 2.794 124.073 121.223 0.093 0.000 2.265 87 L HA 0.383 4.724 4.340 0.001 0.000 0.289 87 L C 1.520 178.405 176.870 0.024 0.000 1.033 87 L CA -0.663 54.211 54.840 0.056 0.000 0.814 87 L CB 1.524 43.615 42.059 0.052 0.000 1.203 87 L HN 0.221 nan 8.230 nan 0.000 0.423 88 S N 1.490 117.201 115.700 0.019 0.000 2.406 88 S HA -0.095 4.375 4.470 0.001 0.000 0.228 88 S C 0.602 175.204 174.600 0.003 0.000 1.020 88 S CA 0.267 58.472 58.200 0.008 0.000 0.965 88 S CB 0.046 63.251 63.200 0.009 0.000 0.798 88 S HN 0.705 nan 8.310 nan 0.000 0.488 89 Q N 1.685 121.488 119.800 0.005 0.000 2.340 89 Q HA 0.494 4.835 4.340 0.001 0.000 0.268 89 Q C -3.119 172.879 176.000 -0.003 0.000 1.031 89 Q CA -2.718 53.085 55.803 -0.000 0.000 0.804 89 Q CB 1.721 30.460 28.738 0.002 0.000 1.286 89 Q HN 0.076 nan 8.270 nan 0.000 0.448 90 P HA -0.002 nan 4.420 nan 0.000 0.267 90 P C -1.000 176.291 177.300 -0.016 0.000 1.200 90 P CA -0.264 62.824 63.100 -0.019 0.000 0.772 90 P CB 0.544 32.227 31.700 -0.028 0.000 0.855 91 C N 5.413 124.700 119.300 -0.022 0.000 2.295 91 C HA 0.548 5.008 4.460 0.001 0.000 0.331 91 C C -0.478 174.502 174.990 -0.017 0.000 1.280 91 C CA -0.591 58.419 59.018 -0.014 0.000 1.746 91 C CB -1.131 26.601 27.740 -0.013 0.000 2.328 91 C HN 0.370 nan 8.230 nan 0.000 0.521 92 I N 7.243 127.812 120.570 -0.003 0.000 2.378 92 I HA 0.412 4.582 4.170 0.001 0.000 0.291 92 I C -0.244 175.888 176.117 0.025 0.000 0.992 92 I CA -0.365 60.938 61.300 0.005 0.000 1.154 92 I CB 1.471 39.475 38.000 0.007 0.000 1.315 92 I HN 0.352 nan 8.210 nan 0.000 0.448 93 V N 6.902 126.840 119.914 0.040 0.000 2.409 93 V HA 0.330 4.451 4.120 0.001 0.000 0.291 93 V C 0.296 176.452 176.094 0.103 0.000 1.020 93 V CA -0.989 61.352 62.300 0.068 0.000 0.848 93 V CB 1.832 33.704 31.823 0.081 0.000 0.990 93 V HN 0.627 nan 8.190 nan 0.000 0.430 94 K N 3.210 123.673 120.400 0.105 0.000 2.237 94 K HA 0.208 4.528 4.320 0.001 0.000 0.270 94 K C -0.591 176.139 176.600 0.216 0.000 1.015 94 K CA -0.414 55.962 56.287 0.147 0.000 0.949 94 K CB 1.234 33.795 32.500 0.101 0.000 0.976 94 K HN 0.677 nan 8.250 nan 0.000 0.472 95 W N 4.067 125.423 121.300 0.095 0.000 2.311 95 W HA 0.059 4.720 4.660 0.001 0.000 0.310 95 W C -0.495 176.100 176.519 0.127 0.000 1.274 95 W CA -0.055 57.359 57.345 0.115 0.000 1.215 95 W CB 0.513 30.049 29.460 0.127 0.000 1.227 95 W HN 0.442 nan 8.180 nan 0.000 0.523 96 D N 5.690 125.751 120.400 -0.564 0.000 2.391 96 D HA 0.145 4.786 4.640 0.001 0.000 0.245 96 D C 1.358 177.061 176.300 -0.994 0.000 1.069 96 D CA -0.526 53.103 54.000 -0.618 0.000 0.831 96 D CB 1.439 42.089 40.800 -0.250 0.000 1.204 96 D HN 0.701 nan 8.370 nan 0.000 0.503 97 R N 2.347 122.220 120.500 -1.044 0.000 2.193 97 R HA -0.100 4.240 4.340 0.001 0.000 0.229 97 R C 0.291 176.461 176.300 -0.218 0.000 1.110 97 R CA 0.939 56.623 56.100 -0.693 0.000 0.988 97 R CB 0.069 30.132 30.300 -0.396 0.000 0.871 97 R HN 0.129 nan 8.270 nan 0.000 0.458 98 D N 0.143 120.425 120.400 -0.196 0.000 2.525 98 D HA 0.280 4.920 4.640 0.001 0.000 0.229 98 D C -0.314 175.952 176.300 -0.056 0.000 1.202 98 D CA -0.030 53.923 54.000 -0.078 0.000 0.828 98 D CB 0.302 41.065 40.800 -0.062 0.000 1.008 98 D HN 0.201 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.566 119.600 -0.057 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411