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 1lp9_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 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 1.482 122.039 120.570 -0.021 0.000 2.336 1 I HA 0.413 4.583 4.170 0.001 0.000 0.292 1 I C -0.995 175.157 176.117 0.058 0.000 0.991 1 I CA -0.364 60.921 61.300 -0.024 0.000 1.227 1 I CB 1.767 39.689 38.000 -0.130 0.000 1.366 1 I HN 0.480 nan 8.210 nan 0.000 0.466 2 Q N 6.937 126.794 119.800 0.096 0.000 2.290 2 Q HA 0.494 4.834 4.340 0.001 0.000 0.269 2 Q C -1.200 174.911 176.000 0.184 0.000 1.016 2 Q CA -0.770 55.146 55.803 0.189 0.000 0.754 2 Q CB 2.592 31.428 28.738 0.163 0.000 1.247 2 Q HN 0.545 nan 8.270 nan 0.000 0.451 3 R N 1.008 121.655 120.500 0.244 0.000 2.494 3 R HA 0.448 4.789 4.340 0.001 0.000 0.305 3 R C -0.260 176.120 176.300 0.133 0.000 0.959 3 R CA -0.607 55.596 56.100 0.172 0.000 0.864 3 R CB 2.019 32.416 30.300 0.161 0.000 1.159 3 R HN 0.317 nan 8.270 nan 0.000 0.446 4 T N 3.354 117.950 114.554 0.070 0.000 2.910 4 T HA 0.300 4.650 4.350 0.001 0.000 0.293 4 T C -2.244 172.434 174.700 -0.036 0.000 1.015 4 T CA -1.826 60.259 62.100 -0.025 0.000 1.094 4 T CB 0.762 69.649 68.868 0.031 0.000 0.968 4 T HN 0.285 nan 8.240 nan 0.000 0.521 5 P HA 0.288 nan 4.420 nan 0.000 0.275 5 P C -0.901 176.405 177.300 0.010 0.000 1.227 5 P CA -0.356 62.723 63.100 -0.034 0.000 0.781 5 P CB 0.387 31.922 31.700 -0.276 0.000 0.906 6 K N 2.758 123.198 120.400 0.067 0.000 2.234 6 K HA 0.487 4.808 4.320 0.001 0.000 0.282 6 K C -0.134 176.499 176.600 0.054 0.000 1.039 6 K CA -0.392 55.931 56.287 0.060 0.000 0.928 6 K CB 0.645 33.193 32.500 0.079 0.000 1.039 6 K HN 0.433 nan 8.250 nan 0.000 0.470 7 I N 2.677 123.282 120.570 0.060 0.000 2.465 7 I HA 0.201 4.372 4.170 0.001 0.000 0.291 7 I C -0.526 175.675 176.117 0.140 0.000 1.014 7 I CA -0.679 60.668 61.300 0.078 0.000 1.093 7 I CB 1.888 39.911 38.000 0.039 0.000 1.267 7 I HN 0.400 nan 8.210 nan 0.000 0.431 8 Q N 5.480 125.419 119.800 0.231 0.000 2.292 8 Q HA 0.582 4.923 4.340 0.001 0.000 0.270 8 Q C -1.449 174.823 176.000 0.454 0.000 1.024 8 Q CA -0.765 55.225 55.803 0.312 0.000 0.768 8 Q CB 3.418 32.335 28.738 0.299 0.000 1.250 8 Q HN 0.400 nan 8.270 nan 0.000 0.447 9 V N 3.644 123.803 119.914 0.410 0.000 2.448 9 V HA 0.649 4.769 4.120 0.001 0.000 0.295 9 V C -0.944 175.461 176.094 0.519 0.000 1.025 9 V CA -0.708 61.793 62.300 0.335 0.000 0.859 9 V CB 0.301 32.261 31.823 0.229 0.000 0.988 9 V HN 0.751 nan 8.190 nan 0.000 0.431 10 Y N 1.474 121.850 120.300 0.126 0.000 2.713 10 Y HA 0.760 5.311 4.550 0.001 0.000 0.335 10 Y C -0.320 175.564 175.900 -0.027 0.000 1.222 10 Y CA -1.331 56.892 58.100 0.205 0.000 1.061 10 Y CB 0.921 39.496 38.460 0.191 0.000 1.314 10 Y HN 0.571 nan 8.280 nan 0.000 0.453 11 S N 0.924 116.754 115.700 0.217 0.000 2.617 11 S HA 0.419 4.889 4.470 0.001 0.000 0.283 11 S C 0.846 175.527 174.600 0.135 0.000 1.189 11 S CA -0.420 57.823 58.200 0.072 0.000 1.036 11 S CB 2.076 65.445 63.200 0.281 0.000 1.014 11 S HN 1.051 nan 8.310 nan 0.000 0.522 12 R N 0.950 121.459 120.500 0.016 0.000 2.083 12 R HA -0.079 4.262 4.340 0.001 0.000 0.237 12 R C 0.102 176.266 176.300 -0.225 0.000 1.137 12 R CA 1.306 57.322 56.100 -0.140 0.000 0.951 12 R CB -0.197 29.944 30.300 -0.264 0.000 0.851 12 R HN 0.797 nan 8.270 nan 0.000 0.434 13 H N -0.567 118.600 119.070 0.161 0.000 2.670 13 H HA 0.349 4.906 4.556 0.001 0.000 0.361 13 H C -2.348 173.079 175.328 0.166 0.000 1.169 13 H CA -2.901 53.227 56.048 0.134 0.000 1.198 13 H CB 1.271 31.095 29.762 0.103 0.000 1.700 13 H HN 0.041 nan 8.280 nan 0.000 0.542 14 P HA 0.000 nan 4.420 nan 0.000 0.261 14 P C -0.549 176.884 177.300 0.222 0.000 1.183 14 P CA 0.149 63.382 63.100 0.222 0.000 0.761 14 P CB 0.216 32.006 31.700 0.151 0.000 0.785 15 A N 3.333 126.316 122.820 0.272 0.000 2.440 15 A HA 0.269 4.589 4.320 0.001 0.000 0.251 15 A C 0.218 177.891 177.584 0.149 0.000 1.089 15 A CA 0.059 52.254 52.037 0.263 0.000 0.779 15 A CB -0.114 19.193 19.000 0.511 0.000 1.022 15 A HN 0.581 nan 8.150 nan 0.000 0.492 16 E N 2.345 122.595 120.200 0.084 0.000 2.263 16 E HA 0.211 4.562 4.350 0.001 0.000 0.268 16 E C -1.005 175.605 176.600 0.018 0.000 0.884 16 E CA -0.863 55.565 56.400 0.046 0.000 0.766 16 E CB 0.835 30.551 29.700 0.027 0.000 1.196 16 E HN 0.759 nan 8.360 nan 0.000 0.416 17 N N 1.842 120.559 118.700 0.029 0.000 2.412 17 N HA 0.086 4.827 4.740 0.001 0.000 0.254 17 N C 0.937 176.441 175.510 -0.011 0.000 1.232 17 N CA 1.580 54.641 53.050 0.018 0.000 0.880 17 N CB 0.966 39.474 38.487 0.034 0.000 1.076 17 N HN 0.891 nan 8.380 nan 0.000 0.458 18 G N 0.900 109.681 108.800 -0.031 0.000 2.184 18 G HA2 -0.307 3.654 3.960 0.001 0.000 0.264 18 G HA3 -0.307 3.654 3.960 0.001 0.000 0.264 18 G C -0.087 174.777 174.900 -0.061 0.000 0.975 18 G CA 0.288 45.365 45.100 -0.039 0.000 0.642 18 G HN 0.554 nan 8.290 nan 0.000 0.536 19 K N 1.452 121.804 120.400 -0.080 0.000 2.235 19 K HA 0.501 4.822 4.320 0.001 0.000 0.266 19 K C 0.608 177.121 176.600 -0.144 0.000 0.980 19 K CA 0.097 56.335 56.287 -0.083 0.000 0.849 19 K CB 1.599 34.068 32.500 -0.051 0.000 1.098 19 K HN 0.410 nan 8.250 nan 0.000 0.445 20 S N 2.687 118.312 115.700 -0.125 0.000 2.560 20 S HA 0.124 4.595 4.470 0.001 0.000 0.284 20 S C 0.125 174.654 174.600 -0.119 0.000 1.327 20 S CA -0.434 57.666 58.200 -0.168 0.000 1.055 20 S CB 0.683 63.813 63.200 -0.117 0.000 0.868 20 S HN 0.697 nan 8.310 nan 0.000 0.506 21 N N 0.018 118.606 118.700 -0.186 0.000 3.344 21 N HA 0.551 5.291 4.740 0.001 0.000 0.296 21 N C -2.120 173.427 175.510 0.061 0.000 1.571 21 N CA -0.803 52.271 53.050 0.040 0.000 0.844 21 N CB 1.053 39.501 38.487 -0.067 0.000 1.718 21 N HN 0.565 nan 8.380 nan 0.000 0.589 22 F N 0.755 120.827 119.950 0.203 0.000 2.540 22 F HA 0.518 5.046 4.527 0.001 0.000 0.317 22 F C -0.143 175.614 175.800 -0.071 0.000 1.104 22 F CA -0.753 57.317 58.000 0.116 0.000 0.913 22 F CB 1.629 40.616 39.000 -0.021 0.000 1.170 22 F HN 0.230 nan 8.300 nan 0.000 0.450 23 L N 4.866 125.874 121.223 -0.358 0.000 2.282 23 L HA 0.551 4.892 4.340 0.001 0.000 0.288 23 L C -1.002 175.592 176.870 -0.461 0.000 1.033 23 L CA -0.168 54.111 54.840 -0.935 0.000 0.807 23 L CB 0.438 41.443 42.059 -1.756 0.000 1.209 23 L HN 0.459 nan 8.230 nan 0.000 0.423 24 N N 3.644 122.018 118.700 -0.544 0.000 2.319 24 N HA 0.461 5.202 4.740 0.001 0.000 0.305 24 N C -1.527 173.755 175.510 -0.380 0.000 1.103 24 N CA -0.350 52.429 53.050 -0.452 0.000 0.815 24 N CB 1.994 39.953 38.487 -0.879 0.000 1.288 24 N HN 0.649 nan 8.380 nan 0.000 0.493 25 c N 3.006 121.578 118.600 -0.047 0.000 2.346 25 c HA 0.461 5.032 4.570 0.001 0.000 0.326 25 c C -1.165 173.123 174.090 0.330 0.000 1.224 25 c CA -0.725 55.672 56.329 0.113 0.000 1.408 25 c CB -1.068 41.477 42.510 0.058 0.000 2.089 25 c HN 0.682 nan 8.230 nan 0.000 0.456 26 Y N 6.546 127.023 120.300 0.295 0.000 2.342 26 Y HA 0.588 5.138 4.550 0.001 0.000 0.338 26 Y C -0.086 175.983 175.900 0.281 0.000 0.965 26 Y CA -0.615 57.689 58.100 0.341 0.000 1.159 26 Y CB 1.352 40.065 38.460 0.421 0.000 1.157 26 Y HN 0.685 nan 8.280 nan 0.000 0.486 27 V N 3.668 123.556 119.914 -0.043 0.000 2.398 27 V HA 0.918 5.039 4.120 0.001 0.000 0.286 27 V C -0.431 175.670 176.094 0.012 0.000 1.026 27 V CA -0.288 61.989 62.300 -0.040 0.000 0.868 27 V CB 0.756 32.528 31.823 -0.086 0.000 0.982 27 V HN 0.816 nan 8.190 nan 0.000 0.443 28 S N 2.024 117.785 115.700 0.101 0.000 2.638 28 S HA 0.855 5.325 4.470 0.001 0.000 0.274 28 S C 0.650 175.412 174.600 0.270 0.000 1.157 28 S CA 0.017 58.320 58.200 0.171 0.000 0.826 28 S CB 1.288 64.438 63.200 -0.085 0.000 1.139 28 S HN 2.628 nan 8.310 nan 0.000 0.474 29 G N 0.306 109.196 108.800 0.151 0.000 2.153 29 G HA2 -0.196 3.765 3.960 0.001 0.000 0.252 29 G HA3 -0.196 3.765 3.960 0.001 0.000 0.252 29 G C -0.209 174.782 174.900 0.152 0.000 0.994 29 G CA 0.678 45.849 45.100 0.117 0.000 0.698 29 G HN 1.638 nan 8.290 nan 0.000 0.521 30 F N -1.222 118.790 119.950 0.104 0.000 2.450 30 F HA 0.912 5.439 4.527 0.000 0.000 0.328 30 F C 0.051 176.045 175.800 0.323 0.000 1.068 30 F CA -1.970 56.059 58.000 0.048 0.000 1.007 30 F CB 1.260 40.120 39.000 -0.233 0.000 1.251 30 F HN 0.203 nan 8.300 nan 0.000 0.492 31 H N 0.746 120.063 119.070 0.411 0.000 3.151 31 H HA 0.336 4.893 4.556 0.001 0.000 0.333 31 H C -2.925 172.698 175.328 0.492 0.000 1.093 31 H CA -1.407 54.914 56.048 0.455 0.000 1.342 31 H CB 2.512 32.416 29.762 0.237 0.000 1.983 31 H HN 0.497 nan 8.280 nan 0.000 0.503 32 P HA 0.056 nan 4.420 nan 0.000 0.297 32 P C 0.438 177.812 177.300 0.122 0.000 1.303 32 P CA -0.173 63.029 63.100 0.169 0.000 0.753 32 P CB 0.782 32.536 31.700 0.089 0.000 1.281 33 S N -2.809 112.679 115.700 -0.352 0.000 2.496 33 S HA -0.034 4.437 4.470 0.001 0.000 0.224 33 S C 0.649 175.209 174.600 -0.068 0.000 0.996 33 S CA 0.232 58.106 58.200 -0.543 0.000 0.927 33 S CB -0.966 61.444 63.200 -1.317 0.000 0.774 33 S HN 0.422 nan 8.310 nan 0.000 0.524 34 D N 1.290 121.646 120.400 -0.074 0.000 2.401 34 D HA 0.435 5.075 4.640 0.001 0.000 0.254 34 D C -0.610 175.664 176.300 -0.043 0.000 1.192 34 D CA 0.171 54.128 54.000 -0.073 0.000 0.885 34 D CB 0.195 40.930 40.800 -0.108 0.000 1.147 34 D HN 0.451 nan 8.370 nan 0.000 0.478 35 I N 1.970 122.505 120.570 -0.059 0.000 2.841 35 I HA 0.286 4.457 4.170 0.001 0.000 0.298 35 I C -1.318 174.713 176.117 -0.143 0.000 1.304 35 I CA -0.667 60.565 61.300 -0.112 0.000 1.019 35 I CB 1.823 39.652 38.000 -0.286 0.000 1.282 35 I HN 0.267 nan 8.210 nan 0.000 0.432 36 E N 5.598 125.696 120.200 -0.169 0.000 2.145 36 E HA 0.588 4.938 4.350 0.001 0.000 0.270 36 E C -1.546 174.879 176.600 -0.292 0.000 0.906 36 E CA -0.688 55.599 56.400 -0.189 0.000 0.761 36 E CB 2.508 32.129 29.700 -0.132 0.000 1.116 36 E HN 0.291 nan 8.360 nan 0.000 0.408 37 V N 3.428 123.074 119.914 -0.447 0.000 2.638 37 V HA 0.373 4.493 4.120 0.001 0.000 0.306 37 V C -0.684 175.114 176.094 -0.493 0.000 1.052 37 V CA -0.889 61.036 62.300 -0.625 0.000 0.885 37 V CB 2.145 33.194 31.823 -1.291 0.000 0.999 37 V HN 0.650 nan 8.190 nan 0.000 0.424 38 D N 3.235 123.459 120.400 -0.294 0.000 2.671 38 D HA 0.601 5.242 4.640 0.001 0.000 0.232 38 D C -0.892 175.337 176.300 -0.119 0.000 1.114 38 D CA -0.335 53.566 54.000 -0.165 0.000 0.858 38 D CB 2.901 43.639 40.800 -0.104 0.000 1.544 38 D HN 0.312 nan 8.370 nan 0.000 0.471 39 L N 1.751 122.933 121.223 -0.068 0.000 2.325 39 L HA 0.535 4.875 4.340 0.001 0.000 0.279 39 L C -0.331 176.537 176.870 -0.003 0.000 1.054 39 L CA -0.681 54.135 54.840 -0.040 0.000 0.804 39 L CB 1.101 43.127 42.059 -0.054 0.000 1.200 39 L HN 0.126 nan 8.230 nan 0.000 0.436 40 L N 3.241 124.482 121.223 0.030 0.000 2.354 40 L HA 0.567 4.908 4.340 0.001 0.000 0.269 40 L C -0.467 176.443 176.870 0.067 0.000 1.005 40 L CA -0.710 54.151 54.840 0.035 0.000 0.819 40 L CB 2.179 44.245 42.059 0.012 0.000 1.311 40 L HN 0.491 nan 8.230 nan 0.000 0.423 41 K N 2.817 123.213 120.400 -0.008 0.000 2.483 41 K HA 0.295 4.615 4.320 0.001 0.000 0.256 41 K C -0.625 175.873 176.600 -0.168 0.000 0.961 41 K CA -0.475 55.699 56.287 -0.188 0.000 0.873 41 K CB 0.675 33.130 32.500 -0.076 0.000 1.107 41 K HN 0.664 nan 8.250 nan 0.000 0.432 42 N N 3.341 121.917 118.700 -0.207 0.000 2.725 42 N HA -0.208 4.533 4.740 0.001 0.000 0.251 42 N C 0.550 176.024 175.510 -0.060 0.000 1.031 42 N CA 1.487 54.469 53.050 -0.114 0.000 0.720 42 N CB -1.318 37.106 38.487 -0.105 0.000 0.930 42 N HN 1.123 nan 8.380 nan 0.000 0.543 43 G N -0.731 108.043 108.800 -0.043 0.000 2.189 43 G HA2 -0.373 3.587 3.960 0.001 0.000 0.267 43 G HA3 -0.373 3.587 3.960 0.001 0.000 0.267 43 G C -0.105 174.782 174.900 -0.021 0.000 0.975 43 G CA 0.957 46.043 45.100 -0.024 0.000 0.644 43 G HN 0.735 nan 8.290 nan 0.000 0.537 44 E N 0.101 120.285 120.200 -0.026 0.000 2.204 44 E HA 0.531 4.882 4.350 0.001 0.000 0.276 44 E C 0.538 177.133 176.600 -0.008 0.000 0.974 44 E CA -1.094 55.296 56.400 -0.017 0.000 0.815 44 E CB 0.602 30.292 29.700 -0.017 0.000 1.119 44 E HN 0.289 nan 8.360 nan 0.000 0.393 45 R N 4.789 125.284 120.500 -0.007 0.000 2.449 45 R HA 0.139 4.480 4.340 0.001 0.000 0.296 45 R C -0.248 176.055 176.300 0.005 0.000 1.047 45 R CA -0.144 55.953 56.100 -0.006 0.000 1.018 45 R CB 0.263 30.556 30.300 -0.012 0.000 0.962 45 R HN 0.545 nan 8.270 nan 0.000 0.428 46 I N 5.127 125.703 120.570 0.011 0.000 2.441 46 I HA -0.028 4.143 4.170 0.001 0.000 0.287 46 I C 1.339 177.462 176.117 0.010 0.000 1.049 46 I CA -0.182 61.130 61.300 0.021 0.000 1.381 46 I CB 1.435 39.453 38.000 0.031 0.000 1.409 46 I HN 0.696 nan 8.210 nan 0.000 0.523 47 E N 5.664 125.871 120.200 0.012 0.000 2.021 47 E HA -0.124 4.227 4.350 0.001 0.000 0.189 47 E C 0.680 177.284 176.600 0.006 0.000 0.980 47 E CA 0.819 57.224 56.400 0.008 0.000 0.803 47 E CB -0.091 29.614 29.700 0.009 0.000 0.766 47 E HN 0.570 nan 8.360 nan 0.000 0.449 48 K N 1.985 122.387 120.400 0.004 0.000 2.083 48 K HA 0.267 4.588 4.320 0.001 0.000 0.246 48 K C -0.673 175.914 176.600 -0.021 0.000 1.160 48 K CA -0.023 56.261 56.287 -0.005 0.000 1.060 48 K CB 0.180 32.680 32.500 -0.001 0.000 1.417 48 K HN -0.222 nan 8.250 nan 0.000 0.329 49 V N 3.003 122.904 119.914 -0.021 0.000 2.444 49 V HA 0.231 4.352 4.120 0.001 0.000 0.294 49 V C -0.251 175.787 176.094 -0.094 0.000 1.022 49 V CA -0.834 61.439 62.300 -0.045 0.000 0.850 49 V CB 1.406 33.250 31.823 0.034 0.000 0.992 49 V HN 0.691 nan 8.190 nan 0.000 0.426 50 E N 3.859 123.851 120.200 -0.346 0.000 2.239 50 E HA 0.643 4.994 4.350 0.001 0.000 0.261 50 E C -1.004 175.206 176.600 -0.651 0.000 1.016 50 E CA -0.737 55.360 56.400 -0.505 0.000 0.882 50 E CB 1.888 31.189 29.700 -0.666 0.000 1.190 50 E HN 0.904 nan 8.360 nan 0.000 0.415 51 H N -1.997 116.738 119.070 -0.558 0.000 3.037 51 H HA 0.301 4.857 4.556 0.000 0.000 0.355 51 H C -0.852 174.382 175.328 -0.156 0.000 1.263 51 H CA -0.939 54.789 56.048 -0.532 0.000 1.129 51 H CB 0.926 29.981 29.762 -1.178 0.000 1.861 51 H HN 0.543 nan 8.280 nan 0.000 0.546 52 S N 1.256 116.987 115.700 0.053 0.000 2.596 52 S HA 0.061 4.532 4.470 0.001 0.000 0.260 52 S C -0.125 174.506 174.600 0.052 0.000 1.336 52 S CA -0.623 57.628 58.200 0.086 0.000 0.993 52 S CB 0.502 63.819 63.200 0.194 0.000 0.923 52 S HN 0.592 nan 8.310 nan 0.000 0.567 53 D N 0.775 121.195 120.400 0.033 0.000 2.345 53 D HA 0.192 4.832 4.640 0.001 0.000 0.247 53 D C 0.126 176.458 176.300 0.053 0.000 1.108 53 D CA -0.381 53.640 54.000 0.036 0.000 0.894 53 D CB 0.586 41.391 40.800 0.008 0.000 1.203 53 D HN 0.491 nan 8.370 nan 0.000 0.430 54 L N 1.924 123.188 121.223 0.069 0.000 2.559 54 L HA 0.062 4.403 4.340 0.001 0.000 0.274 54 L C 0.141 177.005 176.870 -0.009 0.000 1.205 54 L CA 1.061 55.932 54.840 0.052 0.000 0.907 54 L CB 0.214 42.308 42.059 0.060 0.000 1.153 54 L HN 0.270 nan 8.230 nan 0.000 0.490 55 S N 3.799 119.392 115.700 -0.179 0.000 2.720 55 S HA 0.885 5.355 4.470 0.001 0.000 0.287 55 S C -1.160 173.168 174.600 -0.452 0.000 1.168 55 S CA -0.459 57.495 58.200 -0.410 0.000 0.832 55 S CB 0.925 63.767 63.200 -0.597 0.000 1.166 55 S HN 0.563 nan 8.310 nan 0.000 0.493 56 F N -0.631 119.103 119.950 -0.360 0.000 2.645 56 F HA 0.814 5.341 4.527 -0.000 0.000 0.310 56 F C -0.195 175.633 175.800 0.047 0.000 1.102 56 F CA -0.949 56.911 58.000 -0.232 0.000 0.952 56 F CB 0.863 39.624 39.000 -0.399 0.000 1.326 56 F HN 0.393 nan 8.300 nan 0.000 0.456 57 S N 0.404 116.300 115.700 0.326 0.000 2.686 57 S HA 0.220 4.691 4.470 0.001 0.000 0.270 57 S C 0.993 175.604 174.600 0.018 0.000 1.194 57 S CA -0.533 57.770 58.200 0.173 0.000 0.990 57 S CB 1.293 64.570 63.200 0.130 0.000 1.029 57 S HN 0.801 nan 8.310 nan 0.000 0.560 58 K N 1.582 121.921 120.400 -0.102 0.000 2.152 58 K HA -0.166 4.155 4.320 0.001 0.000 0.206 58 K C 1.009 177.334 176.600 -0.459 0.000 1.048 58 K CA 1.908 58.031 56.287 -0.274 0.000 0.933 58 K CB -0.317 32.072 32.500 -0.184 0.000 0.721 58 K HN 0.662 nan 8.250 nan 0.000 0.447 59 D N -1.864 118.383 120.400 -0.256 0.000 2.319 59 D HA -0.101 4.540 4.640 0.001 0.000 0.230 59 D C -0.220 176.024 176.300 -0.093 0.000 1.094 59 D CA 0.038 53.916 54.000 -0.203 0.000 0.856 59 D CB -0.590 40.182 40.800 -0.048 0.000 0.915 59 D HN 0.507 nan 8.370 nan 0.000 0.517 60 W N -0.007 121.255 121.300 -0.064 0.000 1.828 60 W HA -0.284 4.377 4.660 0.002 0.000 0.253 60 W C 0.439 176.734 176.519 -0.374 0.000 1.019 60 W CA 0.429 57.600 57.345 -0.290 0.000 0.447 60 W CB -2.396 26.864 29.460 -0.334 0.000 2.033 60 W HN 0.222 nan 8.180 nan 0.000 1.268 61 S N 0.976 116.671 115.700 -0.010 0.000 2.548 61 S HA 0.574 5.045 4.470 0.001 0.000 0.277 61 S C -0.120 174.364 174.600 -0.194 0.000 1.315 61 S CA -0.626 57.533 58.200 -0.067 0.000 1.050 61 S CB 0.644 63.862 63.200 0.030 0.000 0.918 61 S HN 0.077 nan 8.310 nan 0.000 0.497 62 F N 2.323 122.080 119.950 -0.322 0.000 2.380 62 F HA 0.526 5.053 4.527 0.000 0.000 0.325 62 F C 0.277 175.765 175.800 -0.520 0.000 1.136 62 F CA -0.489 57.193 58.000 -0.531 0.000 1.171 62 F CB 0.682 39.108 39.000 -0.957 0.000 1.230 62 F HN 0.753 nan 8.300 nan 0.000 0.554 63 Y N -0.323 119.996 120.300 0.031 0.000 2.513 63 Y HA 0.825 5.376 4.550 0.003 0.000 0.340 63 Y C -2.030 174.030 175.900 0.266 0.000 1.055 63 Y CA -1.861 56.311 58.100 0.119 0.000 1.020 63 Y CB 1.040 39.520 38.460 0.034 0.000 1.301 63 Y HN 0.465 nan 8.280 nan 0.000 0.453 64 L N 3.805 125.309 121.223 0.467 0.000 2.434 64 L HA 0.559 4.899 4.340 0.001 0.000 0.260 64 L C -1.634 175.534 176.870 0.498 0.000 0.983 64 L CA -1.122 53.979 54.840 0.434 0.000 0.820 64 L CB 2.594 44.894 42.059 0.402 0.000 1.361 64 L HN 0.740 nan 8.230 nan 0.000 0.410 65 L N 2.151 123.663 121.223 0.482 0.000 2.298 65 L HA 0.530 4.871 4.340 0.001 0.000 0.284 65 L C -1.352 175.729 176.870 0.352 0.000 1.013 65 L CA 0.050 55.203 54.840 0.522 0.000 0.824 65 L CB 0.804 43.131 42.059 0.447 0.000 1.221 65 L HN 0.266 nan 8.230 nan 0.000 0.418 66 Y N 5.468 125.943 120.300 0.290 0.000 2.361 66 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 66 Y C -0.586 175.413 175.900 0.166 0.000 1.101 66 Y CA -0.032 58.162 58.100 0.156 0.000 1.137 66 Y CB 1.443 39.932 38.460 0.049 0.000 1.207 66 Y HN 0.602 nan 8.280 nan 0.000 0.463 67 Y N -0.913 119.461 120.300 0.123 0.000 2.604 67 Y HA 0.700 5.251 4.550 0.001 0.000 0.331 67 Y C -1.140 174.811 175.900 0.084 0.000 1.158 67 Y CA -1.166 56.965 58.100 0.052 0.000 1.056 67 Y CB 1.657 40.142 38.460 0.042 0.000 1.330 67 Y HN 0.526 nan 8.280 nan 0.000 0.457 68 T N 1.234 115.899 114.554 0.186 0.000 2.923 68 T HA 0.281 4.631 4.350 0.001 0.000 0.311 68 T C -1.609 173.068 174.700 -0.037 0.000 1.183 68 T CA -0.636 61.514 62.100 0.084 0.000 1.020 68 T CB 1.767 70.607 68.868 -0.048 0.000 1.165 68 T HN 0.892 nan 8.240 nan 0.000 0.482 69 E N 2.235 122.282 120.200 -0.255 0.000 2.373 69 E HA 0.519 4.870 4.350 0.001 0.000 0.267 69 E C -0.876 175.615 176.600 -0.181 0.000 1.032 69 E CA -0.322 55.670 56.400 -0.679 0.000 0.889 69 E CB 0.378 29.668 29.700 -0.683 0.000 0.984 69 E HN 0.431 nan 8.360 nan 0.000 0.425 70 F N 0.149 119.827 119.950 -0.453 0.000 2.693 70 F HA 0.443 4.971 4.527 0.001 0.000 0.309 70 F C -1.534 174.114 175.800 -0.253 0.000 1.129 70 F CA -1.195 56.614 58.000 -0.319 0.000 0.948 70 F CB 1.294 40.030 39.000 -0.441 0.000 1.315 70 F HN 0.121 nan 8.300 nan 0.000 0.447 71 T N 4.081 118.371 114.554 -0.441 0.000 2.912 71 T HA 0.486 4.837 4.350 0.001 0.000 0.326 71 T C -2.806 171.629 174.700 -0.441 0.000 1.080 71 T CA -1.144 60.671 62.100 -0.475 0.000 1.000 71 T CB 1.035 69.787 68.868 -0.193 0.000 1.008 71 T HN 0.393 nan 8.240 nan 0.000 0.473 72 P HA 0.272 nan 4.420 nan 0.000 0.269 72 P C -0.027 177.303 177.300 0.050 0.000 1.209 72 P CA -0.159 62.846 63.100 -0.158 0.000 0.776 72 P CB 0.514 32.191 31.700 -0.038 0.000 0.876 73 T N -2.913 111.759 114.554 0.197 0.000 2.864 73 T HA 0.278 4.629 4.350 0.001 0.000 0.289 73 T C 0.965 175.754 174.700 0.148 0.000 1.082 73 T CA -0.697 61.481 62.100 0.131 0.000 1.009 73 T CB 1.573 70.507 68.868 0.110 0.000 1.234 73 T HN 0.428 nan 8.240 nan 0.000 0.526 74 E N 0.447 120.701 120.200 0.091 0.000 2.077 74 E HA -0.137 4.214 4.350 0.001 0.000 0.193 74 E C 1.494 178.139 176.600 0.075 0.000 0.989 74 E CA 1.138 57.581 56.400 0.072 0.000 0.800 74 E CB -0.009 29.716 29.700 0.043 0.000 0.746 74 E HN 0.635 nan 8.360 nan 0.000 0.452 75 K N 0.128 120.571 120.400 0.070 0.000 2.352 75 K HA 0.076 4.397 4.320 0.001 0.000 0.194 75 K C -0.113 176.516 176.600 0.049 0.000 1.038 75 K CA -0.085 56.233 56.287 0.050 0.000 1.023 75 K CB 0.477 32.994 32.500 0.030 0.000 0.840 75 K HN 0.064 nan 8.250 nan 0.000 0.519 76 D N 2.689 123.135 120.400 0.077 0.000 2.390 76 D HA 0.050 4.690 4.640 0.001 0.000 0.249 76 D C -0.371 175.926 176.300 -0.005 0.000 1.144 76 D CA 0.530 54.523 54.000 -0.012 0.000 0.880 76 D CB 0.997 41.797 40.800 -0.000 0.000 1.182 76 D HN 0.083 nan 8.370 nan 0.000 0.451 77 E N 1.353 121.470 120.200 -0.139 0.000 2.204 77 E HA 0.394 4.744 4.350 0.001 0.000 0.276 77 E C -0.845 175.627 176.600 -0.214 0.000 0.974 77 E CA -0.595 55.789 56.400 -0.027 0.000 0.815 77 E CB 1.332 31.031 29.700 -0.001 0.000 1.119 77 E HN 0.342 nan 8.360 nan 0.000 0.393 78 Y N 0.379 120.838 120.300 0.266 0.000 2.536 78 Y HA 0.734 5.284 4.550 0.001 0.000 0.347 78 Y C -0.007 175.997 175.900 0.173 0.000 1.000 78 Y CA -0.780 57.428 58.100 0.181 0.000 1.051 78 Y CB 2.310 40.839 38.460 0.115 0.000 1.259 78 Y HN 0.615 nan 8.280 nan 0.000 0.468 79 A N 0.361 123.321 122.820 0.233 0.000 2.581 79 A HA 0.703 5.024 4.320 0.001 0.000 0.290 79 A C -1.960 175.669 177.584 0.074 0.000 1.119 79 A CA -0.748 51.381 52.037 0.153 0.000 0.670 79 A CB 1.177 20.238 19.000 0.103 0.000 1.280 79 A HN 0.847 nan 8.150 nan 0.000 0.425 80 c N 0.588 119.218 118.600 0.049 0.000 2.396 80 c HA 0.837 5.407 4.570 0.001 0.000 0.321 80 c C -0.171 173.905 174.090 -0.024 0.000 1.233 80 c CA -0.460 55.865 56.329 -0.006 0.000 1.440 80 c CB 0.482 42.992 42.510 0.000 0.000 2.110 80 c HN 0.915 nan 8.230 nan 0.000 0.473 81 R N 4.745 125.208 120.500 -0.063 0.000 2.387 81 R HA 0.814 5.154 4.340 0.001 0.000 0.314 81 R C -1.645 174.586 176.300 -0.116 0.000 0.958 81 R CA -0.311 55.749 56.100 -0.068 0.000 0.846 81 R CB 1.401 31.668 30.300 -0.056 0.000 1.147 81 R HN 0.664 nan 8.270 nan 0.000 0.447 82 V N 3.929 123.780 119.914 -0.104 0.000 2.789 82 V HA 0.447 4.567 4.120 0.001 0.000 0.311 82 V C -0.621 175.415 176.094 -0.097 0.000 1.073 82 V CA -0.951 61.264 62.300 -0.140 0.000 0.921 82 V CB 2.020 33.748 31.823 -0.158 0.000 1.009 82 V HN 0.877 nan 8.190 nan 0.000 0.426 83 N N 1.519 120.158 118.700 -0.101 0.000 2.249 83 N HA 0.527 5.268 4.740 0.001 0.000 0.296 83 N C -1.705 173.796 175.510 -0.015 0.000 1.051 83 N CA -0.525 52.495 53.050 -0.051 0.000 0.815 83 N CB 1.713 40.166 38.487 -0.056 0.000 1.487 83 N HN 0.928 nan 8.380 nan 0.000 0.475 84 H N 1.658 120.670 119.070 -0.097 0.000 3.016 84 H HA 0.123 4.680 4.556 0.001 0.000 0.362 84 H C 0.983 176.292 175.328 -0.031 0.000 1.233 84 H CA -0.530 55.469 56.048 -0.081 0.000 1.124 84 H CB 1.867 31.576 29.762 -0.088 0.000 1.850 84 H HN 0.361 nan 8.280 nan 0.000 0.549 85 V N 0.820 120.476 119.914 -0.431 0.000 2.469 85 V HA -0.205 3.915 4.120 0.001 0.000 0.251 85 V C 1.912 178.006 176.094 0.001 0.000 1.064 85 V CA 2.385 64.569 62.300 -0.194 0.000 1.066 85 V CB -1.641 30.045 31.823 -0.229 0.000 0.667 85 V HN 0.811 nan 8.190 nan 0.000 0.461 86 T N -1.581 113.089 114.554 0.194 0.000 3.118 86 T HA 0.253 4.603 4.350 0.001 0.000 0.260 86 T C 0.500 175.273 174.700 0.120 0.000 1.139 86 T CA 0.322 62.540 62.100 0.197 0.000 1.085 86 T CB -0.668 68.369 68.868 0.282 0.000 0.934 86 T HN 0.489 nan 8.240 nan 0.000 0.518 87 L N 1.627 122.909 121.223 0.099 0.000 2.305 87 L HA 0.473 4.813 4.340 0.001 0.000 0.284 87 L C 1.513 178.398 176.870 0.025 0.000 1.013 87 L CA -0.689 54.182 54.840 0.053 0.000 0.819 87 L CB 1.802 43.887 42.059 0.044 0.000 1.227 87 L HN 0.059 nan 8.230 nan 0.000 0.417 88 S N 2.635 118.346 115.700 0.018 0.000 2.423 88 S HA 0.016 4.486 4.470 0.001 0.000 0.231 88 S C 0.594 175.195 174.600 0.000 0.000 1.014 88 S CA 0.985 59.190 58.200 0.007 0.000 0.965 88 S CB 0.192 63.396 63.200 0.008 0.000 0.785 88 S HN 0.730 nan 8.310 nan 0.000 0.495 89 Q N 0.864 120.665 119.800 0.001 0.000 2.389 89 Q HA 0.452 4.792 4.340 0.001 0.000 0.277 89 Q C -2.894 173.101 176.000 -0.008 0.000 1.082 89 Q CA -2.594 53.206 55.803 -0.005 0.000 0.810 89 Q CB 2.272 31.008 28.738 -0.004 0.000 1.374 89 Q HN 0.175 nan 8.270 nan 0.000 0.422 90 P HA -0.074 nan 4.420 nan 0.000 0.262 90 P C -1.065 176.223 177.300 -0.020 0.000 1.199 90 P CA 0.350 63.434 63.100 -0.026 0.000 0.763 90 P CB 0.438 32.118 31.700 -0.033 0.000 0.790 91 K N 4.450 124.837 120.400 -0.022 0.000 2.234 91 K HA 0.347 4.668 4.320 0.001 0.000 0.282 91 K C -0.389 176.202 176.600 -0.015 0.000 1.039 91 K CA -0.526 55.753 56.287 -0.013 0.000 0.928 91 K CB 0.317 32.810 32.500 -0.011 0.000 1.039 91 K HN 0.421 nan 8.250 nan 0.000 0.470 92 I N 4.815 125.384 120.570 -0.001 0.000 2.378 92 I HA 0.252 4.422 4.170 0.001 0.000 0.291 92 I C -0.809 175.324 176.117 0.026 0.000 0.992 92 I CA -1.212 60.092 61.300 0.007 0.000 1.154 92 I CB 1.922 39.927 38.000 0.008 0.000 1.315 92 I HN 0.309 nan 8.210 nan 0.000 0.448 93 V N 6.583 126.522 119.914 0.041 0.000 2.487 93 V HA 0.328 4.449 4.120 0.001 0.000 0.298 93 V C 0.003 176.159 176.094 0.102 0.000 1.028 93 V CA -0.922 61.419 62.300 0.068 0.000 0.860 93 V CB 1.915 33.785 31.823 0.078 0.000 0.991 93 V HN 0.649 nan 8.190 nan 0.000 0.427 94 K N 2.888 123.355 120.400 0.111 0.000 2.144 94 K HA 0.255 4.576 4.320 0.001 0.000 0.270 94 K C -0.666 176.073 176.600 0.231 0.000 1.005 94 K CA -0.527 55.852 56.287 0.154 0.000 0.932 94 K CB 1.381 33.944 32.500 0.106 0.000 1.021 94 K HN 0.668 nan 8.250 nan 0.000 0.462 95 W N 3.558 124.920 121.300 0.102 0.000 2.266 95 W HA 0.061 4.722 4.660 0.001 0.000 0.317 95 W C -0.565 176.028 176.519 0.123 0.000 1.310 95 W CA -0.078 57.339 57.345 0.120 0.000 1.207 95 W CB 0.437 29.980 29.460 0.139 0.000 1.199 95 W HN 0.434 nan 8.180 nan 0.000 0.544 96 D N 5.672 125.891 120.400 -0.302 0.000 2.389 96 D HA 0.131 4.772 4.640 0.001 0.000 0.256 96 D C 1.230 177.229 176.300 -0.502 0.000 1.239 96 D CA -0.516 53.246 54.000 -0.396 0.000 0.925 96 D CB 0.838 41.563 40.800 -0.125 0.000 1.145 96 D HN 0.629 nan 8.370 nan 0.000 0.542 97 R N 1.956 121.956 120.500 -0.833 0.000 2.237 97 R HA -0.013 4.327 4.340 0.001 0.000 0.219 97 R C -0.319 175.887 176.300 -0.157 0.000 1.080 97 R CA 0.823 56.663 56.100 -0.433 0.000 0.995 97 R CB 0.135 30.167 30.300 -0.445 0.000 0.875 97 R HN 0.099 nan 8.270 nan 0.000 0.462 98 D N 0.731 121.030 120.400 -0.168 0.000 2.358 98 D HA 0.061 4.701 4.640 0.001 0.000 0.224 98 D C 0.571 176.843 176.300 -0.045 0.000 1.123 98 D CA -0.023 53.929 54.000 -0.081 0.000 0.833 98 D CB 0.189 40.941 40.800 -0.081 0.000 0.946 98 D HN 0.308 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.578 119.600 -0.036 0.000 2.572 99 M HA 0.000 4.481 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 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411