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 2a83_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 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 I N 3.782 124.356 120.570 0.007 0.000 2.529 1 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 1 I C 0.005 176.160 176.117 0.062 0.000 1.082 1 I CA 0.323 61.636 61.300 0.022 0.000 1.406 1 I CB 1.021 39.020 38.000 -0.001 0.000 1.405 1 I HN 0.731 nan 8.210 nan 0.000 0.548 2 Q N 5.897 125.756 119.800 0.099 0.000 2.387 2 Q HA 0.621 4.960 4.340 -0.000 0.000 0.273 2 Q C -0.833 175.279 176.000 0.186 0.000 1.089 2 Q CA -0.924 54.987 55.803 0.180 0.000 0.824 2 Q CB 2.995 31.833 28.738 0.166 0.000 1.367 2 Q HN 0.464 nan 8.270 nan 0.000 0.443 3 R N 0.709 121.370 120.500 0.268 0.000 2.532 3 R HA 0.348 4.688 4.340 -0.000 0.000 0.297 3 R C -0.720 175.707 176.300 0.213 0.000 0.984 3 R CA -0.519 55.707 56.100 0.209 0.000 0.884 3 R CB 1.944 32.360 30.300 0.194 0.000 1.182 3 R HN 0.729 nan 8.270 nan 0.000 0.442 4 T N 0.452 115.088 114.554 0.136 0.000 2.907 4 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 4 T C -1.986 172.718 174.700 0.008 0.000 1.017 4 T CA -1.614 60.522 62.100 0.060 0.000 1.118 4 T CB 1.017 69.928 68.868 0.073 0.000 0.948 4 T HN 0.272 nan 8.240 nan 0.000 0.531 5 P HA 0.225 nan 4.420 nan 0.000 0.271 5 P C -0.468 176.833 177.300 0.001 0.000 1.216 5 P CA -0.474 62.598 63.100 -0.047 0.000 0.771 5 P CB 0.587 32.103 31.700 -0.307 0.000 0.864 6 K N 2.683 123.113 120.400 0.050 0.000 2.237 6 K HA 0.466 4.785 4.320 -0.000 0.000 0.270 6 K C 0.084 176.702 176.600 0.030 0.000 1.015 6 K CA -0.300 56.013 56.287 0.043 0.000 0.949 6 K CB 0.409 32.943 32.500 0.057 0.000 0.976 6 K HN 0.446 nan 8.250 nan 0.000 0.472 7 I N 2.194 122.796 120.570 0.053 0.000 2.534 7 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 7 I C -0.776 175.430 176.117 0.148 0.000 1.077 7 I CA -0.675 60.672 61.300 0.079 0.000 1.051 7 I CB 1.997 40.022 38.000 0.042 0.000 1.234 7 I HN 0.418 nan 8.210 nan 0.000 0.425 8 Q N 4.855 124.806 119.800 0.252 0.000 2.337 8 Q HA 0.624 4.963 4.340 -0.000 0.000 0.270 8 Q C -1.311 174.967 176.000 0.463 0.000 1.043 8 Q CA -0.777 55.226 55.803 0.333 0.000 0.794 8 Q CB 3.775 32.702 28.738 0.315 0.000 1.281 8 Q HN 0.505 nan 8.270 nan 0.000 0.446 9 V N 4.451 124.617 119.914 0.420 0.000 2.495 9 V HA 0.797 4.917 4.120 -0.000 0.000 0.298 9 V C -1.816 174.611 176.094 0.554 0.000 1.031 9 V CA -0.196 62.315 62.300 0.353 0.000 0.871 9 V CB 0.876 32.842 31.823 0.239 0.000 0.988 9 V HN 0.779 nan 8.190 nan 0.000 0.432 10 Y N 2.278 122.719 120.300 0.234 0.000 2.741 10 Y HA 0.768 5.321 4.550 0.005 0.000 0.339 10 Y C -0.641 175.330 175.900 0.117 0.000 1.226 10 Y CA -0.648 57.646 58.100 0.323 0.000 1.072 10 Y CB 0.605 39.196 38.460 0.217 0.000 1.331 10 Y HN 0.738 nan 8.280 nan 0.000 0.453 11 S N 0.767 116.680 115.700 0.356 0.000 2.608 11 S HA 0.475 4.944 4.470 -0.000 0.000 0.291 11 S C 0.702 175.417 174.600 0.192 0.000 1.146 11 S CA -0.521 57.779 58.200 0.167 0.000 1.043 11 S CB 2.251 65.681 63.200 0.384 0.000 1.037 11 S HN 1.035 nan 8.310 nan 0.000 0.520 12 R N 0.549 121.089 120.500 0.067 0.000 2.081 12 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 12 R C 0.090 176.255 176.300 -0.226 0.000 1.131 12 R CA 1.222 57.250 56.100 -0.120 0.000 0.960 12 R CB -0.145 29.990 30.300 -0.275 0.000 0.856 12 R HN 0.772 nan 8.270 nan 0.000 0.436 13 H N -0.566 118.615 119.070 0.186 0.000 2.670 13 H HA 0.344 4.901 4.556 0.000 0.000 0.361 13 H C -2.352 173.081 175.328 0.175 0.000 1.169 13 H CA -2.823 53.314 56.048 0.148 0.000 1.198 13 H CB 1.325 31.158 29.762 0.118 0.000 1.700 13 H HN 0.012 nan 8.280 nan 0.000 0.542 14 P HA 0.014 nan 4.420 nan 0.000 0.262 14 P C -0.543 176.891 177.300 0.223 0.000 1.182 14 P CA 0.056 63.287 63.100 0.218 0.000 0.761 14 P CB 0.348 32.137 31.700 0.148 0.000 0.795 15 A N 3.130 126.108 122.820 0.263 0.000 2.488 15 A HA 0.225 4.545 4.320 -0.000 0.000 0.249 15 A C 0.269 177.937 177.584 0.140 0.000 1.083 15 A CA 0.151 52.343 52.037 0.259 0.000 0.768 15 A CB -0.324 18.944 19.000 0.446 0.000 1.017 15 A HN 0.597 nan 8.150 nan 0.000 0.496 16 E N 2.949 123.195 120.200 0.078 0.000 2.241 16 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 16 E C -0.966 175.639 176.600 0.009 0.000 0.882 16 E CA -0.843 55.580 56.400 0.039 0.000 0.769 16 E CB 0.709 30.420 29.700 0.018 0.000 1.185 16 E HN 0.707 nan 8.360 nan 0.000 0.415 17 N N 2.587 121.301 118.700 0.023 0.000 2.412 17 N HA 0.116 4.856 4.740 -0.000 0.000 0.258 17 N C 0.872 176.372 175.510 -0.016 0.000 1.236 17 N CA 1.612 54.669 53.050 0.012 0.000 0.882 17 N CB 1.106 39.612 38.487 0.032 0.000 1.066 17 N HN 0.909 nan 8.380 nan 0.000 0.465 18 G N 0.267 109.043 108.800 -0.040 0.000 2.176 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 18 G C 0.138 174.997 174.900 -0.068 0.000 0.979 18 G CA 0.652 45.724 45.100 -0.046 0.000 0.641 18 G HN 0.664 nan 8.290 nan 0.000 0.530 19 K N 1.281 121.626 120.400 -0.092 0.000 2.274 19 K HA 0.693 5.013 4.320 -0.000 0.000 0.262 19 K C 0.419 176.927 176.600 -0.154 0.000 0.961 19 K CA -0.127 56.102 56.287 -0.097 0.000 0.833 19 K CB 1.346 33.805 32.500 -0.068 0.000 1.102 19 K HN 0.260 nan 8.250 nan 0.000 0.436 20 S N 3.883 119.499 115.700 -0.139 0.000 2.558 20 S HA 0.175 4.644 4.470 -0.000 0.000 0.288 20 S C -0.182 174.340 174.600 -0.131 0.000 1.318 20 S CA 0.073 58.170 58.200 -0.171 0.000 1.056 20 S CB -0.101 63.022 63.200 -0.129 0.000 0.853 20 S HN 0.785 nan 8.310 nan 0.000 0.505 21 N N 1.436 120.037 118.700 -0.165 0.000 3.364 21 N HA 0.482 5.222 4.740 -0.000 0.000 0.294 21 N C -2.118 173.409 175.510 0.029 0.000 1.562 21 N CA -0.561 52.527 53.050 0.065 0.000 0.862 21 N CB 0.675 39.157 38.487 -0.009 0.000 1.691 21 N HN 0.506 nan 8.380 nan 0.000 0.572 22 F N 0.810 120.907 119.950 0.244 0.000 2.540 22 F HA 0.515 5.041 4.527 -0.001 0.000 0.317 22 F C -0.162 175.566 175.800 -0.120 0.000 1.104 22 F CA -0.759 57.307 58.000 0.110 0.000 0.913 22 F CB 1.655 40.659 39.000 0.006 0.000 1.170 22 F HN 0.226 nan 8.300 nan 0.000 0.450 23 L N 4.876 125.870 121.223 -0.383 0.000 2.272 23 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 23 L C -0.989 175.625 176.870 -0.426 0.000 1.032 23 L CA -0.198 54.084 54.840 -0.930 0.000 0.810 23 L CB 0.392 41.474 42.059 -1.628 0.000 1.205 23 L HN 0.451 nan 8.230 nan 0.000 0.422 24 N N 3.658 122.059 118.700 -0.498 0.000 2.314 24 N HA 0.437 5.177 4.740 -0.000 0.000 0.304 24 N C -1.469 173.826 175.510 -0.358 0.000 1.073 24 N CA -0.323 52.466 53.050 -0.435 0.000 0.822 24 N CB 1.913 39.858 38.487 -0.904 0.000 1.280 24 N HN 0.628 nan 8.380 nan 0.000 0.489 25 c N 3.456 122.031 118.600 -0.043 0.000 2.344 25 c HA 0.453 5.023 4.570 -0.000 0.000 0.326 25 c C -1.118 173.163 174.090 0.319 0.000 1.201 25 c CA -0.730 55.664 56.329 0.109 0.000 1.410 25 c CB -1.150 41.399 42.510 0.065 0.000 2.070 25 c HN 0.673 nan 8.230 nan 0.000 0.445 26 Y N 6.642 127.100 120.300 0.262 0.000 2.342 26 Y HA 0.598 5.146 4.550 -0.004 0.000 0.338 26 Y C -0.149 175.913 175.900 0.271 0.000 0.965 26 Y CA -0.662 57.630 58.100 0.320 0.000 1.159 26 Y CB 1.313 40.015 38.460 0.403 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.486 27 V N 3.563 123.461 119.914 -0.027 0.000 2.459 27 V HA 0.948 5.068 4.120 -0.000 0.000 0.295 27 V C -0.539 175.544 176.094 -0.019 0.000 1.029 27 V CA -0.291 61.982 62.300 -0.045 0.000 0.874 27 V CB 0.884 32.664 31.823 -0.071 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 1.720 117.457 115.700 0.061 0.000 2.625 28 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 28 S C 0.552 175.278 174.600 0.210 0.000 1.161 28 S CA 0.013 58.264 58.200 0.086 0.000 0.820 28 S CB 1.209 64.256 63.200 -0.256 0.000 1.137 28 S HN 2.654 nan 8.310 nan 0.000 0.470 29 G N 0.395 109.260 108.800 0.109 0.000 2.160 29 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.251 29 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.251 29 G C -0.264 174.727 174.900 0.152 0.000 1.008 29 G CA 0.638 45.797 45.100 0.099 0.000 0.724 29 G HN 1.705 nan 8.290 nan 0.000 0.514 30 F N -1.046 118.961 119.950 0.096 0.000 2.523 30 F HA 0.921 5.446 4.527 -0.002 0.000 0.329 30 F C -0.012 175.967 175.800 0.298 0.000 1.061 30 F CA -1.946 56.091 58.000 0.062 0.000 0.967 30 F CB 1.551 40.416 39.000 -0.224 0.000 1.218 30 F HN 0.157 nan 8.300 nan 0.000 0.480 31 H N 1.361 120.687 119.070 0.427 0.000 3.087 31 H HA 0.328 4.883 4.556 -0.001 0.000 0.348 31 H C -2.976 172.638 175.328 0.476 0.000 1.092 31 H CA -1.397 54.918 56.048 0.445 0.000 1.285 31 H CB 3.194 33.099 29.762 0.239 0.000 1.875 31 H HN 0.486 nan 8.280 nan 0.000 0.512 32 P HA 0.034 nan 4.420 nan 0.000 0.286 32 P C 0.667 178.086 177.300 0.197 0.000 1.293 32 P CA -0.152 63.071 63.100 0.204 0.000 0.770 32 P CB 0.940 32.714 31.700 0.123 0.000 1.206 33 S N -2.477 113.082 115.700 -0.234 0.000 2.489 33 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 33 S C 0.502 175.102 174.600 -0.001 0.000 0.995 33 S CA 0.208 58.160 58.200 -0.414 0.000 0.934 33 S CB -0.806 61.631 63.200 -1.272 0.000 0.771 33 S HN 0.303 nan 8.310 nan 0.000 0.522 34 D N 1.632 122.022 120.400 -0.016 0.000 2.417 34 D HA 0.495 5.135 4.640 -0.000 0.000 0.250 34 D C -0.467 175.859 176.300 0.044 0.000 1.166 34 D CA 0.394 54.383 54.000 -0.017 0.000 0.881 34 D CB 0.954 41.720 40.800 -0.057 0.000 1.164 34 D HN 0.411 nan 8.370 nan 0.000 0.467 35 I N 0.870 121.439 120.570 -0.002 0.000 2.842 35 I HA 0.147 4.317 4.170 -0.000 0.000 0.297 35 I C -1.529 174.539 176.117 -0.080 0.000 1.380 35 I CA -0.619 60.646 61.300 -0.059 0.000 1.018 35 I CB 1.991 39.827 38.000 -0.273 0.000 1.311 35 I HN 0.033 nan 8.210 nan 0.000 0.439 36 E N 5.842 125.971 120.200 -0.118 0.000 2.199 36 E HA 0.560 4.909 4.350 -0.000 0.000 0.265 36 E C -1.490 174.963 176.600 -0.245 0.000 0.882 36 E CA -0.574 55.748 56.400 -0.131 0.000 0.759 36 E CB 2.801 32.452 29.700 -0.082 0.000 1.148 36 E HN 0.302 nan 8.360 nan 0.000 0.412 37 V N 3.021 122.695 119.914 -0.401 0.000 2.577 37 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 37 V C -0.608 175.244 176.094 -0.403 0.000 1.042 37 V CA -0.903 61.050 62.300 -0.579 0.000 0.872 37 V CB 2.221 33.270 31.823 -1.290 0.000 0.998 37 V HN 0.515 nan 8.190 nan 0.000 0.423 38 D N 3.933 124.192 120.400 -0.234 0.000 2.350 38 D HA 0.619 5.259 4.640 -0.000 0.000 0.245 38 D C -0.634 175.609 176.300 -0.095 0.000 1.036 38 D CA -0.290 53.637 54.000 -0.122 0.000 0.848 38 D CB 2.780 43.537 40.800 -0.071 0.000 1.307 38 D HN 0.296 nan 8.370 nan 0.000 0.469 39 L N 1.568 122.762 121.223 -0.048 0.000 2.309 39 L HA 0.512 4.851 4.340 -0.000 0.000 0.282 39 L C -0.260 176.616 176.870 0.010 0.000 1.036 39 L CA -0.752 54.074 54.840 -0.023 0.000 0.806 39 L CB 1.143 43.183 42.059 -0.033 0.000 1.220 39 L HN 0.109 nan 8.230 nan 0.000 0.429 40 L N 3.283 124.529 121.223 0.038 0.000 2.362 40 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 40 L C -0.431 176.465 176.870 0.042 0.000 1.002 40 L CA -0.675 54.184 54.840 0.031 0.000 0.818 40 L CB 2.218 44.283 42.059 0.011 0.000 1.298 40 L HN 0.526 nan 8.230 nan 0.000 0.420 41 K N 3.226 123.606 120.400 -0.033 0.000 2.450 41 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 41 K C -0.407 176.083 176.600 -0.184 0.000 0.953 41 K CA -0.491 55.656 56.287 -0.232 0.000 0.844 41 K CB 0.729 33.162 32.500 -0.112 0.000 1.103 41 K HN 0.639 nan 8.250 nan 0.000 0.429 42 N N 3.294 121.859 118.700 -0.224 0.000 2.716 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 42 N C 0.546 176.017 175.510 -0.065 0.000 1.033 42 N CA 1.535 54.514 53.050 -0.119 0.000 0.727 42 N CB -1.217 37.207 38.487 -0.104 0.000 0.950 42 N HN 1.119 nan 8.380 nan 0.000 0.541 43 G N -1.204 107.565 108.800 -0.052 0.000 2.205 43 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 43 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 43 G C -0.168 174.718 174.900 -0.022 0.000 0.980 43 G CA 0.698 45.782 45.100 -0.026 0.000 0.632 43 G HN 0.576 nan 8.290 nan 0.000 0.533 44 E N 0.094 120.278 120.200 -0.027 0.000 2.191 44 E HA 0.478 4.828 4.350 -0.000 0.000 0.274 44 E C 0.354 176.949 176.600 -0.008 0.000 0.948 44 E CA -0.984 55.406 56.400 -0.016 0.000 0.802 44 E CB 1.469 31.159 29.700 -0.016 0.000 1.137 44 E HN 0.298 nan 8.360 nan 0.000 0.397 45 R N 2.868 123.365 120.500 -0.006 0.000 2.449 45 R HA 0.100 4.440 4.340 -0.000 0.000 0.296 45 R C -0.317 175.987 176.300 0.008 0.000 1.047 45 R CA -0.099 56.000 56.100 -0.001 0.000 1.018 45 R CB 0.208 30.505 30.300 -0.005 0.000 0.962 45 R HN 0.485 nan 8.270 nan 0.000 0.428 46 I N 4.327 124.907 120.570 0.017 0.000 2.496 46 I HA 0.020 4.189 4.170 -0.000 0.000 0.285 46 I C 0.622 176.745 176.117 0.011 0.000 1.080 46 I CA 0.233 61.547 61.300 0.024 0.000 1.404 46 I CB 1.027 39.051 38.000 0.040 0.000 1.403 46 I HN 0.549 nan 8.210 nan 0.000 0.539 47 E N 6.020 126.225 120.200 0.008 0.000 2.349 47 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 47 E C -0.122 176.473 176.600 -0.008 0.000 1.064 47 E CA -0.605 55.795 56.400 0.001 0.000 0.886 47 E CB 0.622 30.322 29.700 0.000 0.000 1.036 47 E HN 0.401 nan 8.360 nan 0.000 0.413 48 K N -0.844 119.546 120.400 -0.016 0.000 3.281 48 K HA -0.159 4.161 4.320 -0.000 0.000 0.295 48 K C -0.503 176.058 176.600 -0.065 0.000 1.233 48 K CA -0.002 56.263 56.287 -0.036 0.000 0.866 48 K CB -1.800 30.683 32.500 -0.029 0.000 1.265 48 K HN 0.245 nan 8.250 nan 0.000 0.482 49 V N 1.705 121.589 119.914 -0.051 0.000 2.673 49 V HA -0.037 4.082 4.120 -0.000 0.000 0.303 49 V C 1.027 177.011 176.094 -0.183 0.000 1.046 49 V CA 0.641 62.890 62.300 -0.084 0.000 1.126 49 V CB 0.938 32.770 31.823 0.015 0.000 0.934 49 V HN 0.159 nan 8.190 nan 0.000 0.487 50 E N 2.902 122.844 120.200 -0.432 0.000 2.232 50 E HA 0.671 5.021 4.350 -0.000 0.000 0.264 50 E C -1.118 175.049 176.600 -0.723 0.000 0.973 50 E CA -0.696 55.313 56.400 -0.651 0.000 0.849 50 E CB 1.790 31.016 29.700 -0.790 0.000 1.198 50 E HN 0.965 nan 8.360 nan 0.000 0.407 51 H N -2.320 116.466 119.070 -0.475 0.000 3.016 51 H HA 0.415 4.971 4.556 -0.000 0.000 0.362 51 H C -0.769 174.498 175.328 -0.102 0.000 1.233 51 H CA -1.140 54.651 56.048 -0.429 0.000 1.124 51 H CB 0.570 29.715 29.762 -1.028 0.000 1.850 51 H HN 0.411 nan 8.280 nan 0.000 0.549 52 S N 0.508 116.350 115.700 0.237 0.000 2.596 52 S HA 0.146 4.616 4.470 -0.000 0.000 0.260 52 S C -0.284 174.432 174.600 0.192 0.000 1.336 52 S CA -0.646 57.678 58.200 0.207 0.000 0.993 52 S CB 0.379 63.696 63.200 0.194 0.000 0.923 52 S HN 0.665 nan 8.310 nan 0.000 0.567 53 D N 0.827 121.297 120.400 0.116 0.000 2.304 53 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 53 D C 0.096 176.400 176.300 0.006 0.000 1.107 53 D CA -0.413 53.630 54.000 0.071 0.000 0.885 53 D CB 0.833 41.663 40.800 0.049 0.000 1.192 53 D HN 0.497 nan 8.370 nan 0.000 0.436 54 L N 2.114 123.326 121.223 -0.017 0.000 2.640 54 L HA 0.002 4.341 4.340 -0.000 0.000 0.280 54 L C 0.207 177.047 176.870 -0.052 0.000 1.229 54 L CA 1.123 55.938 54.840 -0.042 0.000 0.919 54 L CB 0.090 42.119 42.059 -0.050 0.000 1.168 54 L HN 0.274 nan 8.230 nan 0.000 0.496 55 S N 3.691 119.264 115.700 -0.212 0.000 2.720 55 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 55 S C -1.150 173.208 174.600 -0.404 0.000 1.168 55 S CA -0.464 57.502 58.200 -0.390 0.000 0.832 55 S CB 0.956 63.815 63.200 -0.568 0.000 1.166 55 S HN 0.546 nan 8.310 nan 0.000 0.493 56 F N -0.626 119.144 119.950 -0.299 0.000 2.645 56 F HA 0.826 5.352 4.527 -0.002 0.000 0.310 56 F C -0.253 175.596 175.800 0.081 0.000 1.102 56 F CA -0.921 56.972 58.000 -0.178 0.000 0.952 56 F CB 0.844 39.653 39.000 -0.318 0.000 1.326 56 F HN 0.387 nan 8.300 nan 0.000 0.456 57 S N 0.570 116.471 115.700 0.334 0.000 2.686 57 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 57 S C 0.919 175.535 174.600 0.027 0.000 1.194 57 S CA -0.850 57.454 58.200 0.173 0.000 0.990 57 S CB 1.250 64.522 63.200 0.121 0.000 1.029 57 S HN 0.719 nan 8.310 nan 0.000 0.560 58 K N 0.957 121.301 120.400 -0.092 0.000 2.147 58 K HA -0.137 4.182 4.320 -0.000 0.000 0.205 58 K C 1.016 177.354 176.600 -0.437 0.000 1.049 58 K CA 1.556 57.691 56.287 -0.253 0.000 0.936 58 K CB -0.229 32.165 32.500 -0.175 0.000 0.722 58 K HN 0.632 nan 8.250 nan 0.000 0.446 59 D N -1.420 118.828 120.400 -0.254 0.000 2.336 59 D HA -0.138 4.502 4.640 -0.000 0.000 0.229 59 D C -0.160 176.078 176.300 -0.103 0.000 1.061 59 D CA 0.031 53.905 54.000 -0.209 0.000 0.875 59 D CB -0.449 40.316 40.800 -0.059 0.000 0.904 59 D HN 0.422 nan 8.370 nan 0.000 0.525 60 W N -0.171 121.071 121.300 -0.096 0.000 1.440 60 W HA -0.294 4.367 4.660 0.001 0.000 0.242 60 W C 0.466 176.740 176.519 -0.409 0.000 0.991 60 W CA 0.431 57.586 57.345 -0.317 0.000 0.407 60 W CB -2.382 26.851 29.460 -0.379 0.000 1.999 60 W HN 0.196 nan 8.180 nan 0.000 1.219 61 S N 0.924 116.603 115.700 -0.034 0.000 2.576 61 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 61 S C -0.185 174.257 174.600 -0.264 0.000 1.339 61 S CA -0.472 57.667 58.200 -0.101 0.000 1.039 61 S CB 0.752 63.960 63.200 0.013 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.609 121.364 119.950 -0.325 0.000 2.370 62 F HA 0.581 5.108 4.527 0.000 0.000 0.324 62 F C 0.220 175.680 175.800 -0.567 0.000 1.116 62 F CA -0.630 57.026 58.000 -0.573 0.000 1.123 62 F CB 0.841 39.242 39.000 -0.998 0.000 1.238 62 F HN 0.761 nan 8.300 nan 0.000 0.536 63 Y N -0.427 119.837 120.300 -0.059 0.000 2.544 63 Y HA 0.834 5.386 4.550 0.002 0.000 0.342 63 Y C -2.070 173.959 175.900 0.216 0.000 1.062 63 Y CA -1.837 56.298 58.100 0.057 0.000 1.023 63 Y CB 1.149 39.631 38.460 0.036 0.000 1.308 63 Y HN 0.471 nan 8.280 nan 0.000 0.457 64 L N 3.591 125.080 121.223 0.443 0.000 2.466 64 L HA 0.548 4.888 4.340 -0.000 0.000 0.258 64 L C -1.694 175.464 176.870 0.480 0.000 0.973 64 L CA -1.087 53.976 54.840 0.371 0.000 0.826 64 L CB 2.605 44.844 42.059 0.300 0.000 1.372 64 L HN 0.738 nan 8.230 nan 0.000 0.409 65 L N 2.042 123.520 121.223 0.425 0.000 2.313 65 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 65 L C -1.374 175.696 176.870 0.332 0.000 1.013 65 L CA 0.019 55.136 54.840 0.462 0.000 0.816 65 L CB 1.039 43.321 42.059 0.371 0.000 1.236 65 L HN 0.260 nan 8.230 nan 0.000 0.419 66 Y N 5.339 125.813 120.300 0.291 0.000 2.387 66 Y HA 0.636 5.186 4.550 -0.001 0.000 0.336 66 Y C -0.628 175.393 175.900 0.201 0.000 1.067 66 Y CA -0.175 58.043 58.100 0.197 0.000 1.114 66 Y CB 1.490 40.003 38.460 0.089 0.000 1.208 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N -0.947 119.431 120.300 0.128 0.000 2.592 67 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 67 Y C -1.034 174.922 175.900 0.094 0.000 1.136 67 Y CA -1.265 56.870 58.100 0.059 0.000 1.042 67 Y CB 1.742 40.222 38.460 0.033 0.000 1.325 67 Y HN 0.543 nan 8.280 nan 0.000 0.457 68 T N 1.215 115.887 114.554 0.197 0.000 2.889 68 T HA 0.233 4.583 4.350 -0.000 0.000 0.315 68 T C -1.686 173.019 174.700 0.009 0.000 1.291 68 T CA -0.696 61.460 62.100 0.094 0.000 1.028 68 T CB 1.602 70.448 68.868 -0.037 0.000 1.235 68 T HN 0.933 nan 8.240 nan 0.000 0.491 69 E N 2.869 122.947 120.200 -0.204 0.000 2.392 69 E HA 0.376 4.726 4.350 -0.000 0.000 0.264 69 E C -1.018 175.504 176.600 -0.131 0.000 1.024 69 E CA 0.030 56.118 56.400 -0.519 0.000 0.903 69 E CB 0.297 29.703 29.700 -0.489 0.000 0.963 69 E HN 0.485 nan 8.360 nan 0.000 0.432 70 F N 0.063 119.768 119.950 -0.409 0.000 2.668 70 F HA 0.483 5.009 4.527 -0.001 0.000 0.309 70 F C -1.384 174.252 175.800 -0.273 0.000 1.117 70 F CA -1.308 56.493 58.000 -0.332 0.000 0.951 70 F CB 1.263 39.943 39.000 -0.533 0.000 1.323 70 F HN 0.060 nan 8.300 nan 0.000 0.451 71 T N 4.447 118.751 114.554 -0.416 0.000 2.912 71 T HA 0.455 4.805 4.350 -0.000 0.000 0.326 71 T C -2.795 171.637 174.700 -0.447 0.000 1.080 71 T CA -1.107 60.719 62.100 -0.458 0.000 1.000 71 T CB 1.087 69.841 68.868 -0.190 0.000 1.008 71 T HN 0.440 nan 8.240 nan 0.000 0.473 72 P HA 0.276 nan 4.420 nan 0.000 0.272 72 P C -0.106 177.202 177.300 0.014 0.000 1.223 72 P CA -0.154 62.802 63.100 -0.239 0.000 0.784 72 P CB 0.678 32.287 31.700 -0.152 0.000 0.923 73 T N -2.949 111.707 114.554 0.170 0.000 2.831 73 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 73 T C 1.009 175.797 174.700 0.147 0.000 1.070 73 T CA -0.655 61.517 62.100 0.121 0.000 1.010 73 T CB 1.554 70.481 68.868 0.099 0.000 1.264 73 T HN 0.412 nan 8.240 nan 0.000 0.532 74 E N 0.494 120.750 120.200 0.093 0.000 2.110 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 74 E C 1.816 178.468 176.600 0.086 0.000 0.988 74 E CA 1.524 57.972 56.400 0.079 0.000 0.804 74 E CB -0.031 29.698 29.700 0.048 0.000 0.745 74 E HN 0.701 nan 8.360 nan 0.000 0.458 75 K N -0.435 120.013 120.400 0.080 0.000 2.308 75 K HA 0.069 4.388 4.320 -0.000 0.000 0.197 75 K C 0.030 176.667 176.600 0.062 0.000 1.049 75 K CA 0.058 56.380 56.287 0.059 0.000 0.991 75 K CB 0.303 32.824 32.500 0.036 0.000 0.836 75 K HN -0.114 nan 8.250 nan 0.000 0.500 76 D N 2.818 123.272 120.400 0.090 0.000 2.389 76 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 76 D C -0.751 175.566 176.300 0.029 0.000 1.128 76 D CA 0.345 54.352 54.000 0.012 0.000 0.884 76 D CB 1.269 42.086 40.800 0.029 0.000 1.194 76 D HN 0.227 nan 8.370 nan 0.000 0.441 77 E N 1.497 121.621 120.200 -0.127 0.000 2.166 77 E HA 0.329 4.679 4.350 -0.000 0.000 0.275 77 E C -0.821 175.654 176.600 -0.208 0.000 0.941 77 E CA -0.606 55.785 56.400 -0.016 0.000 0.784 77 E CB 1.274 30.977 29.700 0.005 0.000 1.115 77 E HN 0.333 nan 8.360 nan 0.000 0.399 78 Y N 0.843 121.308 120.300 0.275 0.000 2.549 78 Y HA 0.748 5.298 4.550 -0.001 0.000 0.339 78 Y C 0.166 176.172 175.900 0.177 0.000 1.053 78 Y CA -0.722 57.486 58.100 0.181 0.000 1.105 78 Y CB 2.189 40.712 38.460 0.105 0.000 1.258 78 Y HN 0.602 nan 8.280 nan 0.000 0.478 79 A N 0.313 123.273 122.820 0.233 0.000 2.586 79 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 79 A C -1.938 175.693 177.584 0.079 0.000 1.086 79 A CA -0.750 51.380 52.037 0.155 0.000 0.665 79 A CB 1.046 20.107 19.000 0.102 0.000 1.279 79 A HN 0.844 nan 8.150 nan 0.000 0.423 80 c N 0.544 119.177 118.600 0.055 0.000 2.455 80 c HA 0.869 5.439 4.570 -0.000 0.000 0.320 80 c C -0.137 173.942 174.090 -0.018 0.000 1.226 80 c CA -0.453 55.876 56.329 -0.001 0.000 1.569 80 c CB 0.738 43.248 42.510 0.001 0.000 2.200 80 c HN 0.947 nan 8.230 nan 0.000 0.491 81 R N 4.468 124.934 120.500 -0.057 0.000 2.437 81 R HA 0.779 5.119 4.340 -0.000 0.000 0.310 81 R C -1.744 174.491 176.300 -0.109 0.000 0.955 81 R CA -0.338 55.725 56.100 -0.061 0.000 0.851 81 R CB 1.430 31.700 30.300 -0.049 0.000 1.161 81 R HN 0.660 nan 8.270 nan 0.000 0.446 82 V N 4.356 124.211 119.914 -0.098 0.000 2.487 82 V HA 0.384 4.503 4.120 -0.000 0.000 0.298 82 V C -0.675 175.364 176.094 -0.091 0.000 1.028 82 V CA -0.956 61.263 62.300 -0.135 0.000 0.860 82 V CB 1.747 33.484 31.823 -0.145 0.000 0.991 82 V HN 0.729 nan 8.190 nan 0.000 0.427 83 N N 2.591 121.235 118.700 -0.093 0.000 2.314 83 N HA 0.541 5.281 4.740 -0.000 0.000 0.304 83 N C -1.213 174.296 175.510 -0.002 0.000 1.073 83 N CA -0.401 52.623 53.050 -0.044 0.000 0.822 83 N CB 1.515 39.974 38.487 -0.047 0.000 1.280 83 N HN 0.905 nan 8.380 nan 0.000 0.489 84 H N 1.721 120.730 119.070 -0.101 0.000 3.042 84 H HA 0.169 4.726 4.556 0.001 0.000 0.346 84 H C 0.015 175.319 175.328 -0.040 0.000 1.294 84 H CA -0.518 55.475 56.048 -0.092 0.000 1.141 84 H CB 1.691 31.379 29.762 -0.123 0.000 1.872 84 H HN 0.279 nan 8.280 nan 0.000 0.541 85 V N 2.947 122.546 119.914 -0.525 0.000 2.568 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 85 V C 2.091 178.130 176.094 -0.091 0.000 1.072 85 V CA 3.034 65.169 62.300 -0.274 0.000 1.084 85 V CB -0.646 31.004 31.823 -0.288 0.000 0.676 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -1.890 112.693 114.554 0.049 0.000 3.072 86 T HA 0.112 4.462 4.350 -0.000 0.000 0.266 86 T C 0.573 175.334 174.700 0.102 0.000 1.127 86 T CA 0.356 62.546 62.100 0.150 0.000 1.107 86 T CB -0.441 68.600 68.868 0.288 0.000 0.910 86 T HN 0.387 nan 8.240 nan 0.000 0.513 87 L N 2.296 123.567 121.223 0.080 0.000 2.296 87 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 87 L C 1.524 178.405 176.870 0.019 0.000 1.023 87 L CA -0.703 54.165 54.840 0.047 0.000 0.812 87 L CB 1.787 43.873 42.059 0.044 0.000 1.223 87 L HN 0.155 nan 8.230 nan 0.000 0.421 88 S N 1.511 117.220 115.700 0.015 0.000 2.428 88 S HA -0.091 4.378 4.470 -0.000 0.000 0.230 88 S C 0.493 175.094 174.600 0.001 0.000 1.014 88 S CA 0.296 58.499 58.200 0.006 0.000 0.957 88 S CB 0.026 63.231 63.200 0.007 0.000 0.784 88 S HN 0.689 nan 8.310 nan 0.000 0.499 89 Q N 1.162 120.964 119.800 0.003 0.000 2.359 89 Q HA 0.570 4.909 4.340 -0.000 0.000 0.274 89 Q C -3.240 172.758 176.000 -0.003 0.000 1.074 89 Q CA -2.237 53.565 55.803 -0.002 0.000 0.810 89 Q CB 1.919 30.657 28.738 0.001 0.000 1.342 89 Q HN 0.001 nan 8.270 nan 0.000 0.427 90 P HA 0.013 nan 4.420 nan 0.000 0.265 90 P C -1.424 175.869 177.300 -0.013 0.000 1.187 90 P CA 0.053 63.143 63.100 -0.017 0.000 0.766 90 P CB 0.447 32.131 31.700 -0.025 0.000 0.820 91 K N 3.209 123.599 120.400 -0.017 0.000 2.211 91 K HA 0.427 4.747 4.320 -0.000 0.000 0.275 91 K C -0.699 175.895 176.600 -0.010 0.000 1.024 91 K CA -0.485 55.796 56.287 -0.009 0.000 0.887 91 K CB 0.312 32.808 32.500 -0.008 0.000 1.084 91 K HN 0.389 nan 8.250 nan 0.000 0.463 92 I N 4.700 125.272 120.570 0.003 0.000 2.354 92 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 92 I C -0.799 175.336 176.117 0.029 0.000 0.989 92 I CA -1.106 60.201 61.300 0.011 0.000 1.188 92 I CB 1.890 39.898 38.000 0.013 0.000 1.342 92 I HN 0.264 nan 8.210 nan 0.000 0.457 93 V N 6.810 126.751 119.914 0.044 0.000 2.409 93 V HA 0.310 4.430 4.120 -0.000 0.000 0.291 93 V C 0.061 176.218 176.094 0.106 0.000 1.020 93 V CA -0.972 61.370 62.300 0.071 0.000 0.848 93 V CB 1.514 33.385 31.823 0.080 0.000 0.990 93 V HN 0.634 nan 8.190 nan 0.000 0.430 94 K N 3.215 123.682 120.400 0.110 0.000 2.270 94 K HA 0.189 4.509 4.320 -0.000 0.000 0.276 94 K C -0.499 176.238 176.600 0.228 0.000 1.023 94 K CA -0.447 55.932 56.287 0.154 0.000 0.955 94 K CB 1.162 33.726 32.500 0.107 0.000 0.975 94 K HN 0.673 nan 8.250 nan 0.000 0.471 95 W N 3.915 125.278 121.300 0.104 0.000 2.253 95 W HA 0.022 4.682 4.660 -0.001 0.000 0.322 95 W C -0.436 176.161 176.519 0.130 0.000 1.342 95 W CA 0.114 57.532 57.345 0.121 0.000 1.218 95 W CB 0.414 29.960 29.460 0.144 0.000 1.205 95 W HN 0.442 nan 8.180 nan 0.000 0.551 96 D N 5.680 125.801 120.400 -0.466 0.000 2.549 96 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 96 D C 1.242 177.036 176.300 -0.844 0.000 1.153 96 D CA -0.592 53.074 54.000 -0.558 0.000 0.861 96 D CB 1.262 41.939 40.800 -0.205 0.000 1.207 96 D HN 0.669 nan 8.370 nan 0.000 0.543 97 R N 2.204 122.069 120.500 -1.058 0.000 2.285 97 R HA -0.027 4.312 4.340 -0.000 0.000 0.213 97 R C -0.240 175.949 176.300 -0.184 0.000 1.068 97 R CA 0.843 56.548 56.100 -0.659 0.000 1.004 97 R CB 0.119 30.113 30.300 -0.510 0.000 0.873 97 R HN 0.138 nan 8.270 nan 0.000 0.467 98 D N 0.283 120.577 120.400 -0.178 0.000 2.342 98 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 98 D C 0.334 176.616 176.300 -0.030 0.000 1.101 98 D CA 0.442 54.402 54.000 -0.067 0.000 0.837 98 D CB 0.347 41.107 40.800 -0.066 0.000 0.938 98 D HN 0.304 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.318 55.300 0.030 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411