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 2hjk_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.151 176.117 0.056 0.000 1.063 1 I CA 0.000 61.319 61.300 0.032 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 Q N 3.608 123.464 119.800 0.093 0.000 2.428 2 Q HA 0.247 4.587 4.340 -0.000 0.000 0.276 2 Q C -0.491 175.623 176.000 0.190 0.000 1.059 2 Q CA 0.645 56.552 55.803 0.172 0.000 0.923 2 Q CB 0.557 29.402 28.738 0.178 0.000 1.283 2 Q HN 0.195 nan 8.270 nan 0.000 0.447 3 R N 0.627 121.290 120.500 0.271 0.000 2.480 3 R HA 0.304 4.644 4.340 -0.000 0.000 0.306 3 R C -0.672 175.756 176.300 0.213 0.000 0.958 3 R CA -0.449 55.777 56.100 0.211 0.000 0.861 3 R CB 1.977 32.386 30.300 0.182 0.000 1.171 3 R HN 0.448 nan 8.270 nan 0.000 0.445 4 T N 3.986 118.624 114.554 0.141 0.000 2.897 4 T HA 0.299 4.649 4.350 -0.000 0.000 0.294 4 T C -2.180 172.541 174.700 0.034 0.000 1.004 4 T CA -1.811 60.335 62.100 0.075 0.000 1.106 4 T CB 0.759 69.680 68.868 0.088 0.000 0.949 4 T HN 0.317 nan 8.240 nan 0.000 0.520 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.694 176.620 177.300 0.023 0.000 1.216 5 P CA -0.220 62.880 63.100 0.000 0.000 0.771 5 P CB 0.515 32.065 31.700 -0.250 0.000 0.864 6 K N 2.685 123.124 120.400 0.066 0.000 2.118 6 K HA 0.508 4.828 4.320 -0.000 0.000 0.264 6 K C -0.038 176.589 176.600 0.045 0.000 1.000 6 K CA -0.576 55.744 56.287 0.055 0.000 0.929 6 K CB 0.687 33.228 32.500 0.069 0.000 1.021 6 K HN 0.392 nan 8.250 nan 0.000 0.463 7 I N 2.410 123.019 120.570 0.065 0.000 2.512 7 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 7 I C -0.599 175.614 176.117 0.158 0.000 1.069 7 I CA -0.559 60.792 61.300 0.086 0.000 1.056 7 I CB 1.596 39.625 38.000 0.049 0.000 1.229 7 I HN 0.576 nan 8.210 nan 0.000 0.429 8 Q N 4.427 124.386 119.800 0.265 0.000 2.333 8 Q HA 0.712 5.052 4.340 -0.000 0.000 0.267 8 Q C -1.086 175.196 176.000 0.470 0.000 1.012 8 Q CA -0.817 55.198 55.803 0.353 0.000 0.824 8 Q CB 3.534 32.486 28.738 0.357 0.000 1.290 8 Q HN 0.421 nan 8.270 nan 0.000 0.449 9 V N 3.694 123.866 119.914 0.430 0.000 2.448 9 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 9 V C -1.030 175.394 176.094 0.549 0.000 1.025 9 V CA -0.690 61.822 62.300 0.352 0.000 0.859 9 V CB 0.420 32.400 31.823 0.261 0.000 0.988 9 V HN 0.772 nan 8.190 nan 0.000 0.431 10 Y N 1.553 121.954 120.300 0.169 0.000 2.741 10 Y HA 0.736 5.286 4.550 -0.000 0.000 0.339 10 Y C -0.429 175.465 175.900 -0.009 0.000 1.226 10 Y CA -1.264 56.982 58.100 0.244 0.000 1.072 10 Y CB 0.789 39.368 38.460 0.198 0.000 1.331 10 Y HN 0.556 nan 8.280 nan 0.000 0.453 11 S N 0.733 116.573 115.700 0.232 0.000 2.651 11 S HA 0.479 4.949 4.470 -0.000 0.000 0.291 11 S C 0.737 175.426 174.600 0.148 0.000 1.141 11 S CA -0.548 57.696 58.200 0.073 0.000 1.027 11 S CB 2.287 65.667 63.200 0.301 0.000 1.043 11 S HN 1.014 nan 8.310 nan 0.000 0.530 12 R N 0.460 120.976 120.500 0.026 0.000 2.081 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 12 R C 0.077 176.239 176.300 -0.231 0.000 1.131 12 R CA 1.279 57.289 56.100 -0.150 0.000 0.960 12 R CB -0.141 29.964 30.300 -0.325 0.000 0.856 12 R HN 0.758 nan 8.270 nan 0.000 0.436 13 H N -0.602 118.577 119.070 0.180 0.000 2.670 13 H HA 0.346 4.902 4.556 -0.000 0.000 0.361 13 H C -2.344 173.087 175.328 0.172 0.000 1.169 13 H CA -2.931 53.204 56.048 0.146 0.000 1.198 13 H CB 1.248 31.080 29.762 0.118 0.000 1.700 13 H HN 0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.024 nan 4.420 nan 0.000 0.262 14 P C -0.526 176.909 177.300 0.225 0.000 1.182 14 P CA 0.009 63.241 63.100 0.220 0.000 0.761 14 P CB 0.276 32.066 31.700 0.150 0.000 0.795 15 A N 3.374 126.359 122.820 0.274 0.000 2.488 15 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 15 A C 0.208 177.882 177.584 0.151 0.000 1.083 15 A CA 0.195 52.398 52.037 0.276 0.000 0.768 15 A CB -0.261 19.047 19.000 0.514 0.000 1.017 15 A HN 0.569 nan 8.150 nan 0.000 0.496 16 E N 2.206 122.455 120.200 0.082 0.000 2.283 16 E HA 0.152 4.502 4.350 -0.000 0.000 0.258 16 E C -0.992 175.613 176.600 0.008 0.000 0.893 16 E CA -0.828 55.596 56.400 0.041 0.000 0.798 16 E CB 0.777 30.489 29.700 0.020 0.000 1.242 16 E HN 0.782 nan 8.360 nan 0.000 0.414 17 N N 1.510 120.225 118.700 0.026 0.000 2.292 17 N HA -0.030 4.710 4.740 -0.000 0.000 0.258 17 N C 1.065 176.567 175.510 -0.013 0.000 1.261 17 N CA 1.604 54.663 53.050 0.015 0.000 0.845 17 N CB 0.829 39.336 38.487 0.033 0.000 1.064 17 N HN 0.914 nan 8.380 nan 0.000 0.471 18 G N 0.682 109.462 108.800 -0.033 0.000 2.184 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 18 G C -0.177 174.684 174.900 -0.065 0.000 0.975 18 G CA 0.349 45.424 45.100 -0.041 0.000 0.642 18 G HN 0.514 nan 8.290 nan 0.000 0.536 19 K N 0.860 121.208 120.400 -0.086 0.000 2.206 19 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 19 K C 0.200 176.710 176.600 -0.150 0.000 0.967 19 K CA -0.516 55.717 56.287 -0.090 0.000 0.844 19 K CB 1.782 34.247 32.500 -0.059 0.000 1.099 19 K HN 0.124 nan 8.250 nan 0.000 0.441 20 S N 2.353 117.975 115.700 -0.131 0.000 2.558 20 S HA 0.062 4.532 4.470 -0.000 0.000 0.288 20 S C 0.095 174.619 174.600 -0.127 0.000 1.318 20 S CA 0.221 58.322 58.200 -0.165 0.000 1.056 20 S CB 0.029 63.157 63.200 -0.120 0.000 0.853 20 S HN 0.659 nan 8.310 nan 0.000 0.505 21 N N 1.388 119.986 118.700 -0.170 0.000 3.449 21 N HA 0.485 5.225 4.740 -0.000 0.000 0.312 21 N C -2.094 173.432 175.510 0.028 0.000 1.582 21 N CA -0.551 52.529 53.050 0.052 0.000 0.850 21 N CB 0.655 39.127 38.487 -0.024 0.000 1.822 21 N HN 0.498 nan 8.380 nan 0.000 0.577 22 F N 0.840 120.938 119.950 0.246 0.000 2.547 22 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 22 F C -0.208 175.476 175.800 -0.193 0.000 1.121 22 F CA -0.774 57.276 58.000 0.083 0.000 0.911 22 F CB 1.705 40.691 39.000 -0.024 0.000 1.179 22 F HN 0.230 nan 8.300 nan 0.000 0.443 23 L N 4.906 125.823 121.223 -0.510 0.000 2.276 23 L HA 0.518 4.857 4.340 -0.000 0.000 0.286 23 L C -0.898 175.681 176.870 -0.485 0.000 1.061 23 L CA -0.115 54.094 54.840 -1.051 0.000 0.807 23 L CB 0.319 41.388 42.059 -1.651 0.000 1.177 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.612 121.969 118.700 -0.573 0.000 2.321 24 N HA 0.411 5.150 4.740 -0.000 0.000 0.299 24 N C -1.470 173.796 175.510 -0.407 0.000 1.048 24 N CA -0.330 52.421 53.050 -0.498 0.000 0.836 24 N CB 1.864 39.749 38.487 -1.003 0.000 1.269 24 N HN 0.634 nan 8.380 nan 0.000 0.486 25 c N 3.675 122.230 118.600 -0.074 0.000 2.316 25 c HA 0.425 4.995 4.570 -0.000 0.000 0.324 25 c C -1.021 173.248 174.090 0.298 0.000 1.226 25 c CA -0.757 55.621 56.329 0.083 0.000 1.450 25 c CB -1.316 41.222 42.510 0.046 0.000 2.123 25 c HN 0.668 nan 8.230 nan 0.000 0.454 26 Y N 6.843 127.298 120.300 0.259 0.000 2.385 26 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 26 Y C -0.061 176.012 175.900 0.287 0.000 0.965 26 Y CA -0.595 57.704 58.100 0.332 0.000 1.180 26 Y CB 1.141 39.860 38.460 0.431 0.000 1.139 26 Y HN 0.664 nan 8.280 nan 0.000 0.502 27 V N 3.740 123.625 119.914 -0.049 0.000 2.435 27 V HA 0.936 5.056 4.120 -0.000 0.000 0.290 27 V C -0.470 175.619 176.094 -0.008 0.000 1.030 27 V CA -0.211 62.063 62.300 -0.043 0.000 0.881 27 V CB 0.860 32.657 31.823 -0.044 0.000 0.983 27 V HN 0.841 nan 8.190 nan 0.000 0.445 28 S N 1.895 117.634 115.700 0.065 0.000 2.625 28 S HA 0.836 5.306 4.470 -0.000 0.000 0.271 28 S C 0.600 175.318 174.600 0.195 0.000 1.161 28 S CA 0.047 58.287 58.200 0.066 0.000 0.820 28 S CB 1.218 64.276 63.200 -0.238 0.000 1.137 28 S HN 2.655 nan 8.310 nan 0.000 0.470 29 G N 0.346 109.196 108.800 0.083 0.000 2.153 29 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 29 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 29 G C -0.225 174.752 174.900 0.129 0.000 0.994 29 G CA 0.664 45.812 45.100 0.082 0.000 0.698 29 G HN 1.701 nan 8.290 nan 0.000 0.521 30 F N -0.774 119.221 119.950 0.075 0.000 2.483 30 F HA 0.910 5.437 4.527 -0.000 0.000 0.329 30 F C 0.016 175.984 175.800 0.280 0.000 1.064 30 F CA -1.931 56.086 58.000 0.028 0.000 0.986 30 F CB 1.521 40.344 39.000 -0.294 0.000 1.218 30 F HN 0.180 nan 8.300 nan 0.000 0.484 31 H N 1.764 121.076 119.070 0.404 0.000 3.129 31 H HA 0.320 4.876 4.556 -0.000 0.000 0.342 31 H C -3.044 172.584 175.328 0.500 0.000 1.092 31 H CA -1.491 54.827 56.048 0.450 0.000 1.310 31 H CB 3.094 32.978 29.762 0.203 0.000 1.932 31 H HN 0.511 nan 8.280 nan 0.000 0.507 32 P HA 0.049 nan 4.420 nan 0.000 0.293 32 P C 0.579 178.029 177.300 0.250 0.000 1.298 32 P CA -0.106 63.119 63.100 0.208 0.000 0.757 32 P CB 0.935 32.714 31.700 0.131 0.000 1.262 33 S N -2.640 112.937 115.700 -0.204 0.000 2.470 33 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 33 S C 0.531 175.135 174.600 0.008 0.000 1.006 33 S CA 0.252 58.165 58.200 -0.479 0.000 0.934 33 S CB -0.764 61.744 63.200 -1.153 0.000 0.778 33 S HN 0.316 nan 8.310 nan 0.000 0.517 34 D N 1.509 121.908 120.400 -0.002 0.000 2.390 34 D HA 0.553 5.193 4.640 -0.000 0.000 0.249 34 D C -0.544 175.778 176.300 0.036 0.000 1.144 34 D CA 0.314 54.306 54.000 -0.014 0.000 0.880 34 D CB 0.923 41.690 40.800 -0.056 0.000 1.182 34 D HN 0.366 nan 8.370 nan 0.000 0.451 35 I N 0.768 121.319 120.570 -0.033 0.000 2.842 35 I HA 0.176 4.346 4.170 -0.000 0.000 0.297 35 I C -1.419 174.615 176.117 -0.138 0.000 1.380 35 I CA -0.626 60.605 61.300 -0.116 0.000 1.018 35 I CB 2.099 39.860 38.000 -0.398 0.000 1.311 35 I HN 0.131 nan 8.210 nan 0.000 0.439 36 E N 5.910 126.010 120.200 -0.167 0.000 2.176 36 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 36 E C -1.930 174.501 176.600 -0.283 0.000 0.893 36 E CA -0.618 55.678 56.400 -0.174 0.000 0.761 36 E CB 2.090 31.720 29.700 -0.118 0.000 1.133 36 E HN 0.402 nan 8.360 nan 0.000 0.409 37 V N 4.615 124.276 119.914 -0.421 0.000 2.577 37 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 37 V C -0.761 175.077 176.094 -0.428 0.000 1.042 37 V CA -0.936 61.007 62.300 -0.595 0.000 0.872 37 V CB 1.980 33.025 31.823 -1.296 0.000 0.998 37 V HN 0.685 nan 8.190 nan 0.000 0.423 38 D N 3.714 123.962 120.400 -0.254 0.000 2.342 38 D HA 0.631 5.271 4.640 -0.000 0.000 0.243 38 D C -0.639 175.595 176.300 -0.109 0.000 1.019 38 D CA -0.298 53.617 54.000 -0.142 0.000 0.864 38 D CB 2.764 43.513 40.800 -0.084 0.000 1.315 38 D HN 0.310 nan 8.370 nan 0.000 0.468 39 L N 1.704 122.892 121.223 -0.057 0.000 2.309 39 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 39 L C -0.266 176.610 176.870 0.010 0.000 1.036 39 L CA -0.703 54.122 54.840 -0.024 0.000 0.806 39 L CB 1.053 43.094 42.059 -0.029 0.000 1.220 39 L HN 0.102 nan 8.230 nan 0.000 0.429 40 L N 3.369 124.614 121.223 0.037 0.000 2.346 40 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 40 L C -0.387 176.505 176.870 0.037 0.000 1.007 40 L CA -0.686 54.171 54.840 0.029 0.000 0.818 40 L CB 2.099 44.163 42.059 0.007 0.000 1.284 40 L HN 0.516 nan 8.230 nan 0.000 0.424 41 K N 3.029 123.405 120.400 -0.041 0.000 2.450 41 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 41 K C -0.559 175.931 176.600 -0.183 0.000 0.953 41 K CA -0.511 55.633 56.287 -0.237 0.000 0.844 41 K CB 0.710 33.138 32.500 -0.120 0.000 1.103 41 K HN 0.648 nan 8.250 nan 0.000 0.429 42 N N 3.452 122.022 118.700 -0.216 0.000 2.705 42 N HA -0.228 4.512 4.740 -0.000 0.000 0.255 42 N C 0.588 176.060 175.510 -0.063 0.000 1.008 42 N CA 1.461 54.442 53.050 -0.114 0.000 0.742 42 N CB -1.227 37.201 38.487 -0.098 0.000 0.906 42 N HN 1.127 nan 8.380 nan 0.000 0.541 43 G N -1.412 107.358 108.800 -0.049 0.000 2.245 43 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 43 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 43 G C 0.008 174.894 174.900 -0.023 0.000 0.985 43 G CA 1.035 46.119 45.100 -0.027 0.000 0.625 43 G HN 0.641 nan 8.290 nan 0.000 0.536 44 E N 0.238 120.421 120.200 -0.028 0.000 2.214 44 E HA 0.608 4.958 4.350 -0.000 0.000 0.274 44 E C 0.608 177.202 176.600 -0.010 0.000 0.977 44 E CA -1.159 55.230 56.400 -0.018 0.000 0.827 44 E CB 0.538 30.229 29.700 -0.016 0.000 1.130 44 E HN 0.393 nan 8.360 nan 0.000 0.394 45 R N 4.244 124.740 120.500 -0.007 0.000 2.401 45 R HA 0.158 4.498 4.340 -0.000 0.000 0.299 45 R C -0.325 175.980 176.300 0.008 0.000 1.064 45 R CA -0.226 55.872 56.100 -0.003 0.000 1.000 45 R CB 0.074 30.369 30.300 -0.009 0.000 0.973 45 R HN 0.565 nan 8.270 nan 0.000 0.438 46 I N 4.759 125.341 120.570 0.019 0.000 2.496 46 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 46 I C 1.210 177.337 176.117 0.016 0.000 1.080 46 I CA 0.246 61.563 61.300 0.029 0.000 1.404 46 I CB 1.360 39.388 38.000 0.047 0.000 1.403 46 I HN 0.766 nan 8.210 nan 0.000 0.539 47 E N 3.959 124.167 120.200 0.015 0.000 2.122 47 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 47 E C 0.064 176.668 176.600 0.006 0.000 0.977 47 E CA 0.856 57.261 56.400 0.010 0.000 0.820 47 E CB 0.195 29.900 29.700 0.008 0.000 0.770 47 E HN 0.420 nan 8.360 nan 0.000 0.462 48 K N 1.278 121.680 120.400 0.002 0.000 2.187 48 K HA 0.221 4.541 4.320 -0.000 0.000 0.242 48 K C -1.025 175.558 176.600 -0.029 0.000 1.179 48 K CA -0.021 56.261 56.287 -0.010 0.000 1.097 48 K CB 0.808 33.306 32.500 -0.003 0.000 1.634 48 K HN -0.167 nan 8.250 nan 0.000 0.335 49 V N 1.821 121.714 119.914 -0.034 0.000 2.487 49 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 49 V C 0.081 176.093 176.094 -0.136 0.000 1.028 49 V CA -0.870 61.392 62.300 -0.064 0.000 0.860 49 V CB 1.576 33.420 31.823 0.035 0.000 0.991 49 V HN 0.580 nan 8.190 nan 0.000 0.427 50 E N 2.667 122.612 120.200 -0.425 0.000 2.239 50 E HA 0.719 5.069 4.350 -0.000 0.000 0.261 50 E C -1.169 175.067 176.600 -0.607 0.000 1.016 50 E CA -0.744 55.316 56.400 -0.566 0.000 0.882 50 E CB 1.977 31.252 29.700 -0.709 0.000 1.190 50 E HN 0.966 nan 8.360 nan 0.000 0.415 51 H N -2.557 116.244 119.070 -0.448 0.000 3.012 51 H HA 0.378 4.934 4.556 -0.000 0.000 0.367 51 H C -0.864 174.397 175.328 -0.112 0.000 1.211 51 H CA -1.034 54.756 56.048 -0.430 0.000 1.139 51 H CB 0.749 29.818 29.762 -1.154 0.000 1.838 51 H HN 0.413 nan 8.280 nan 0.000 0.550 52 S N 1.037 116.811 115.700 0.124 0.000 2.596 52 S HA 0.103 4.573 4.470 -0.000 0.000 0.260 52 S C -0.259 174.405 174.600 0.107 0.000 1.336 52 S CA -0.600 57.669 58.200 0.116 0.000 0.993 52 S CB 0.374 63.678 63.200 0.173 0.000 0.923 52 S HN 0.676 nan 8.310 nan 0.000 0.567 53 D N 0.767 121.198 120.400 0.052 0.000 2.345 53 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 53 D C 0.080 176.402 176.300 0.037 0.000 1.108 53 D CA -0.382 53.644 54.000 0.043 0.000 0.894 53 D CB 0.460 41.266 40.800 0.009 0.000 1.203 53 D HN 0.491 nan 8.370 nan 0.000 0.430 54 L N 2.178 123.428 121.223 0.044 0.000 2.584 54 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 54 L C -0.214 176.634 176.870 -0.036 0.000 1.195 54 L CA 0.942 55.792 54.840 0.017 0.000 0.920 54 L CB -0.230 41.840 42.059 0.019 0.000 1.173 54 L HN 0.285 nan 8.230 nan 0.000 0.489 55 S N 4.115 119.679 115.700 -0.227 0.000 2.806 55 S HA 0.860 5.330 4.470 -0.000 0.000 0.306 55 S C -0.966 173.373 174.600 -0.436 0.000 1.167 55 S CA -0.493 57.452 58.200 -0.425 0.000 0.847 55 S CB 1.696 64.531 63.200 -0.609 0.000 1.216 55 S HN 0.522 nan 8.310 nan 0.000 0.532 56 F N -1.323 118.432 119.950 -0.325 0.000 2.631 56 F HA 0.841 5.367 4.527 -0.000 0.000 0.308 56 F C -0.393 175.454 175.800 0.078 0.000 1.097 56 F CA -0.972 56.917 58.000 -0.185 0.000 0.952 56 F CB 0.641 39.445 39.000 -0.328 0.000 1.307 56 F HN 0.433 nan 8.300 nan 0.000 0.450 57 S N 0.796 116.703 115.700 0.345 0.000 2.661 57 S HA 0.282 4.752 4.470 -0.000 0.000 0.265 57 S C 0.938 175.545 174.600 0.012 0.000 1.225 57 S CA -0.850 57.455 58.200 0.176 0.000 0.986 57 S CB 1.022 64.289 63.200 0.112 0.000 1.008 57 S HN 0.720 nan 8.310 nan 0.000 0.565 58 K N 0.905 121.237 120.400 -0.114 0.000 2.280 58 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 58 K C 0.794 177.099 176.600 -0.491 0.000 1.047 58 K CA 1.387 57.499 56.287 -0.291 0.000 0.942 58 K CB -0.219 32.161 32.500 -0.199 0.000 0.739 58 K HN 0.602 nan 8.250 nan 0.000 0.457 59 D N -1.494 118.727 120.400 -0.299 0.000 2.325 59 D HA -0.106 4.534 4.640 -0.000 0.000 0.225 59 D C -0.110 176.107 176.300 -0.140 0.000 1.096 59 D CA -0.187 53.662 54.000 -0.251 0.000 0.844 59 D CB -0.401 40.352 40.800 -0.077 0.000 0.925 59 D HN 0.370 nan 8.370 nan 0.000 0.513 60 W N 0.061 121.313 121.300 -0.081 0.000 1.628 60 W HA -0.295 4.365 4.660 -0.000 0.000 0.245 60 W C 0.470 176.749 176.519 -0.400 0.000 0.995 60 W CA 0.453 57.612 57.345 -0.310 0.000 0.424 60 W CB -2.331 26.910 29.460 -0.364 0.000 2.004 60 W HN 0.199 nan 8.180 nan 0.000 1.271 61 S N 0.915 116.585 115.700 -0.049 0.000 2.576 61 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 61 S C -0.164 174.252 174.600 -0.307 0.000 1.339 61 S CA -0.564 57.551 58.200 -0.142 0.000 1.039 61 S CB 0.752 63.942 63.200 -0.016 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.705 121.438 119.950 -0.361 0.000 2.370 62 F HA 0.559 5.086 4.527 -0.000 0.000 0.324 62 F C 0.265 175.721 175.800 -0.573 0.000 1.116 62 F CA -0.595 57.060 58.000 -0.574 0.000 1.123 62 F CB 0.713 39.129 39.000 -0.973 0.000 1.238 62 F HN 0.759 nan 8.300 nan 0.000 0.536 63 Y N -0.526 119.754 120.300 -0.033 0.000 2.534 63 Y HA 0.837 5.387 4.550 -0.000 0.000 0.345 63 Y C -2.034 174.017 175.900 0.253 0.000 1.031 63 Y CA -1.867 56.278 58.100 0.076 0.000 1.022 63 Y CB 1.198 39.696 38.460 0.063 0.000 1.292 63 Y HN 0.468 nan 8.280 nan 0.000 0.459 64 L N 3.588 125.104 121.223 0.487 0.000 2.472 64 L HA 0.491 4.831 4.340 -0.000 0.000 0.260 64 L C -1.695 175.482 176.870 0.513 0.000 0.963 64 L CA -1.060 54.038 54.840 0.431 0.000 0.829 64 L CB 2.583 44.876 42.059 0.390 0.000 1.348 64 L HN 0.736 nan 8.230 nan 0.000 0.408 65 L N 2.462 123.963 121.223 0.462 0.000 2.287 65 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 65 L C -1.306 175.772 176.870 0.347 0.000 1.022 65 L CA 0.082 55.211 54.840 0.480 0.000 0.814 65 L CB 0.764 43.040 42.059 0.363 0.000 1.217 65 L HN 0.257 nan 8.230 nan 0.000 0.420 66 Y N 5.377 125.850 120.300 0.287 0.000 2.387 66 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 66 Y C -0.579 175.441 175.900 0.198 0.000 1.067 66 Y CA -0.203 58.012 58.100 0.192 0.000 1.114 66 Y CB 1.518 40.016 38.460 0.062 0.000 1.208 66 Y HN 0.593 nan 8.280 nan 0.000 0.458 67 Y N -1.242 119.133 120.300 0.126 0.000 2.624 67 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 67 Y C -1.048 174.903 175.900 0.085 0.000 1.155 67 Y CA -1.354 56.772 58.100 0.043 0.000 1.046 67 Y CB 1.654 40.123 38.460 0.015 0.000 1.316 67 Y HN 0.533 nan 8.280 nan 0.000 0.457 68 T N 0.772 115.430 114.554 0.173 0.000 2.932 68 T HA 0.321 4.671 4.350 -0.000 0.000 0.318 68 T C -1.525 173.198 174.700 0.038 0.000 1.265 68 T CA -0.677 61.473 62.100 0.082 0.000 1.036 68 T CB 1.484 70.329 68.868 -0.039 0.000 1.209 68 T HN 0.805 nan 8.240 nan 0.000 0.484 69 E N 2.276 122.403 120.200 -0.121 0.000 2.415 69 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 69 E C -0.643 175.890 176.600 -0.113 0.000 0.995 69 E CA 0.098 56.233 56.400 -0.442 0.000 0.915 69 E CB 0.350 29.774 29.700 -0.461 0.000 0.951 69 E HN 0.409 nan 8.360 nan 0.000 0.449 70 F N -0.491 119.218 119.950 -0.402 0.000 2.645 70 F HA 0.523 5.050 4.527 -0.000 0.000 0.310 70 F C -1.091 174.554 175.800 -0.258 0.000 1.102 70 F CA -1.426 56.380 58.000 -0.322 0.000 0.952 70 F CB 1.217 39.900 39.000 -0.529 0.000 1.326 70 F HN 0.051 nan 8.300 nan 0.000 0.456 71 T N 4.440 118.770 114.554 -0.372 0.000 2.912 71 T HA 0.448 4.798 4.350 -0.000 0.000 0.326 71 T C -2.783 171.666 174.700 -0.417 0.000 1.080 71 T CA -1.058 60.790 62.100 -0.420 0.000 1.000 71 T CB 1.114 69.879 68.868 -0.171 0.000 1.008 71 T HN 0.458 nan 8.240 nan 0.000 0.473 72 P HA 0.339 nan 4.420 nan 0.000 0.274 72 P C -0.186 177.128 177.300 0.023 0.000 1.237 72 P CA -0.210 62.758 63.100 -0.220 0.000 0.793 72 P CB 0.814 32.427 31.700 -0.145 0.000 0.977 73 T N -3.468 111.192 114.554 0.176 0.000 2.804 73 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 73 T C 0.955 175.740 174.700 0.142 0.000 1.099 73 T CA -0.645 61.528 62.100 0.121 0.000 1.011 73 T CB 1.583 70.513 68.868 0.103 0.000 1.291 73 T HN 0.453 nan 8.240 nan 0.000 0.523 74 E N 0.443 120.695 120.200 0.088 0.000 2.106 74 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 74 E C 1.673 178.318 176.600 0.074 0.000 0.984 74 E CA 1.425 57.867 56.400 0.070 0.000 0.806 74 E CB -0.021 29.703 29.700 0.041 0.000 0.750 74 E HN 0.710 nan 8.360 nan 0.000 0.458 75 K N -0.210 120.233 120.400 0.072 0.000 2.276 75 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 75 K C 0.349 176.985 176.600 0.060 0.000 1.052 75 K CA 0.114 56.434 56.287 0.054 0.000 0.984 75 K CB 0.201 32.721 32.500 0.032 0.000 0.836 75 K HN -0.130 nan 8.250 nan 0.000 0.490 76 D N 2.791 123.245 120.400 0.090 0.000 2.455 76 D HA 0.040 4.680 4.640 -0.000 0.000 0.241 76 D C -0.489 175.836 176.300 0.042 0.000 1.138 76 D CA 0.489 54.503 54.000 0.024 0.000 0.877 76 D CB 0.816 41.642 40.800 0.042 0.000 1.187 76 D HN 0.226 nan 8.370 nan 0.000 0.451 77 E N 1.433 121.562 120.200 -0.120 0.000 2.166 77 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 77 E C -0.800 175.667 176.600 -0.222 0.000 0.941 77 E CA -0.611 55.775 56.400 -0.023 0.000 0.784 77 E CB 1.338 31.030 29.700 -0.013 0.000 1.115 77 E HN 0.339 nan 8.360 nan 0.000 0.399 78 Y N 0.374 120.846 120.300 0.286 0.000 2.485 78 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 78 Y C 0.039 176.051 175.900 0.187 0.000 0.998 78 Y CA -0.665 57.560 58.100 0.208 0.000 1.059 78 Y CB 2.310 40.878 38.460 0.181 0.000 1.234 78 Y HN 0.595 nan 8.280 nan 0.000 0.461 79 A N 0.810 123.769 122.820 0.232 0.000 2.609 79 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 79 A C -1.833 175.797 177.584 0.077 0.000 1.096 79 A CA -0.746 51.380 52.037 0.149 0.000 0.684 79 A CB 1.154 20.209 19.000 0.093 0.000 1.282 79 A HN 0.834 nan 8.150 nan 0.000 0.412 80 c N 0.926 119.557 118.600 0.051 0.000 2.379 80 c HA 0.845 5.415 4.570 -0.000 0.000 0.323 80 c C 0.010 174.083 174.090 -0.028 0.000 1.262 80 c CA -0.464 55.860 56.329 -0.009 0.000 1.581 80 c CB 0.424 42.929 42.510 -0.007 0.000 2.221 80 c HN 0.901 nan 8.230 nan 0.000 0.497 81 R N 4.702 125.162 120.500 -0.068 0.000 2.393 81 R HA 0.766 5.106 4.340 -0.000 0.000 0.315 81 R C -1.768 174.458 176.300 -0.123 0.000 0.952 81 R CA -0.333 55.724 56.100 -0.072 0.000 0.842 81 R CB 1.370 31.636 30.300 -0.056 0.000 1.163 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.338 124.185 119.914 -0.112 0.000 2.540 82 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 82 V C -0.659 175.372 176.094 -0.105 0.000 1.035 82 V CA -0.971 61.238 62.300 -0.152 0.000 0.873 82 V CB 1.812 33.534 31.823 -0.169 0.000 0.992 82 V HN 0.731 nan 8.190 nan 0.000 0.428 83 N N 2.410 121.044 118.700 -0.110 0.000 2.269 83 N HA 0.548 5.288 4.740 -0.000 0.000 0.304 83 N C -1.258 174.237 175.510 -0.026 0.000 1.072 83 N CA -0.414 52.600 53.050 -0.060 0.000 0.802 83 N CB 1.725 40.175 38.487 -0.062 0.000 1.348 83 N HN 0.922 nan 8.380 nan 0.000 0.484 84 H N 1.352 120.355 119.070 -0.113 0.000 3.017 84 H HA 0.209 4.765 4.556 -0.000 0.000 0.346 84 H C 0.419 175.721 175.328 -0.043 0.000 1.286 84 H CA -0.547 55.440 56.048 -0.102 0.000 1.120 84 H CB 1.355 31.042 29.762 -0.126 0.000 1.860 84 H HN 0.201 nan 8.280 nan 0.000 0.542 85 V N 1.406 120.963 119.914 -0.596 0.000 2.439 85 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 85 V C 2.387 178.420 176.094 -0.102 0.000 1.074 85 V CA 2.585 64.700 62.300 -0.308 0.000 1.076 85 V CB -1.414 30.223 31.823 -0.310 0.000 0.664 85 V HN 0.876 nan 8.190 nan 0.000 0.461 86 T N -2.343 112.236 114.554 0.042 0.000 3.118 86 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 86 T C 0.454 175.216 174.700 0.103 0.000 1.139 86 T CA 0.348 62.540 62.100 0.153 0.000 1.085 86 T CB -0.447 68.603 68.868 0.304 0.000 0.934 86 T HN 0.350 nan 8.240 nan 0.000 0.518 87 L N 2.175 123.444 121.223 0.076 0.000 2.296 87 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 87 L C 1.518 178.398 176.870 0.016 0.000 1.023 87 L CA -0.786 54.081 54.840 0.045 0.000 0.812 87 L CB 1.843 43.926 42.059 0.040 0.000 1.223 87 L HN 0.136 nan 8.230 nan 0.000 0.421 88 S N 1.884 117.592 115.700 0.014 0.000 2.368 88 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 88 S C 0.480 175.078 174.600 -0.002 0.000 1.030 88 S CA 0.574 58.776 58.200 0.004 0.000 0.999 88 S CB -0.312 62.891 63.200 0.006 0.000 0.844 88 S HN 0.752 nan 8.310 nan 0.000 0.459 89 Q N 0.260 120.060 119.800 -0.001 0.000 2.495 89 Q HA 0.645 4.985 4.340 -0.000 0.000 0.287 89 Q C -3.424 172.571 176.000 -0.009 0.000 1.078 89 Q CA -2.915 52.884 55.803 -0.007 0.000 0.793 89 Q CB 0.511 29.246 28.738 -0.006 0.000 1.459 89 Q HN -0.088 nan 8.270 nan 0.000 0.422 90 P HA -0.066 nan 4.420 nan 0.000 0.264 90 P C -1.139 176.149 177.300 -0.019 0.000 1.183 90 P CA 0.195 63.279 63.100 -0.026 0.000 0.763 90 P CB 0.418 32.098 31.700 -0.033 0.000 0.807 91 K N 3.620 124.007 120.400 -0.023 0.000 2.183 91 K HA 0.438 4.758 4.320 -0.000 0.000 0.274 91 K C -0.694 175.897 176.600 -0.015 0.000 1.009 91 K CA -0.514 55.766 56.287 -0.013 0.000 0.888 91 K CB 0.374 32.869 32.500 -0.009 0.000 1.078 91 K HN 0.382 nan 8.250 nan 0.000 0.459 92 I N 4.624 125.194 120.570 -0.001 0.000 2.362 92 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 92 I C -0.914 175.220 176.117 0.027 0.000 0.994 92 I CA -1.030 60.274 61.300 0.007 0.000 1.158 92 I CB 1.919 39.924 38.000 0.009 0.000 1.315 92 I HN 0.262 nan 8.210 nan 0.000 0.451 93 V N 6.864 126.803 119.914 0.042 0.000 2.409 93 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 93 V C 0.084 176.242 176.094 0.107 0.000 1.020 93 V CA -0.920 61.422 62.300 0.070 0.000 0.848 93 V CB 1.643 33.513 31.823 0.078 0.000 0.990 93 V HN 0.612 nan 8.190 nan 0.000 0.430 94 K N 3.245 123.714 120.400 0.116 0.000 2.218 94 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 94 K C -0.507 176.239 176.600 0.243 0.000 1.022 94 K CA -0.497 55.887 56.287 0.162 0.000 0.946 94 K CB 1.117 33.684 32.500 0.111 0.000 1.000 94 K HN 0.678 nan 8.250 nan 0.000 0.468 95 W N 4.469 125.836 121.300 0.112 0.000 2.308 95 W HA -0.009 4.651 4.660 -0.000 0.000 0.324 95 W C -0.396 176.202 176.519 0.132 0.000 1.387 95 W CA -0.025 57.397 57.345 0.128 0.000 1.250 95 W CB 0.251 29.805 29.460 0.157 0.000 1.257 95 W HN 0.419 nan 8.180 nan 0.000 0.554 96 D N 6.132 126.397 120.400 -0.224 0.000 2.414 96 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 96 D C 1.393 177.325 176.300 -0.614 0.000 1.070 96 D CA -0.543 53.220 54.000 -0.395 0.000 0.839 96 D CB 1.035 41.760 40.800 -0.124 0.000 1.079 96 D HN 0.677 nan 8.370 nan 0.000 0.521 97 R N 2.349 122.297 120.500 -0.920 0.000 2.341 97 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 97 R C -0.276 175.951 176.300 -0.122 0.000 1.082 97 R CA 0.927 56.673 56.100 -0.590 0.000 1.017 97 R CB 0.131 30.086 30.300 -0.574 0.000 0.860 97 R HN 0.160 nan 8.270 nan 0.000 0.473 98 D N 0.046 120.376 120.400 -0.117 0.000 2.424 98 D HA 0.236 4.875 4.640 -0.000 0.000 0.220 98 D C 0.132 176.436 176.300 0.006 0.000 1.150 98 D CA 0.266 54.248 54.000 -0.029 0.000 0.831 98 D CB 0.449 41.224 40.800 -0.042 0.000 0.981 98 D HN 0.275 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.061 0.000 0.988 99 M CB 0.000 32.629 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411