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 3bvn_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 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 1 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 2 Q N 5.641 125.499 119.800 0.096 0.000 2.304 2 Q HA 0.598 4.936 4.340 -0.004 0.000 0.270 2 Q C -0.828 175.288 176.000 0.193 0.000 1.035 2 Q CA -0.828 55.091 55.803 0.193 0.000 0.781 2 Q CB 3.409 32.252 28.738 0.175 0.000 1.261 2 Q HN 0.452 nan 8.270 nan 0.000 0.444 3 R N 0.906 121.562 120.500 0.260 0.000 2.514 3 R HA 0.449 4.787 4.340 -0.004 0.000 0.301 3 R C -0.367 176.016 176.300 0.140 0.000 0.962 3 R CA -0.670 55.540 56.100 0.183 0.000 0.882 3 R CB 1.941 32.344 30.300 0.173 0.000 1.143 3 R HN 0.329 nan 8.270 nan 0.000 0.452 4 T N 4.368 118.971 114.554 0.082 0.000 2.832 4 T HA 0.250 4.598 4.350 -0.004 0.000 0.296 4 T C -2.083 172.618 174.700 0.001 0.000 0.968 4 T CA -1.740 60.364 62.100 0.007 0.000 1.107 4 T CB 0.680 69.572 68.868 0.040 0.000 0.916 4 T HN 0.363 nan 8.240 nan 0.000 0.517 5 P HA 0.200 nan 4.420 nan 0.000 0.271 5 P C -0.679 176.638 177.300 0.028 0.000 1.216 5 P CA -0.281 62.833 63.100 0.024 0.000 0.776 5 P CB 0.745 32.325 31.700 -0.201 0.000 0.881 6 K N 2.554 122.997 120.400 0.072 0.000 2.087 6 K HA 0.616 4.934 4.320 -0.004 0.000 0.255 6 K C 0.028 176.659 176.600 0.052 0.000 0.988 6 K CA -0.745 55.577 56.287 0.058 0.000 0.915 6 K CB 0.935 33.477 32.500 0.069 0.000 1.043 6 K HN 0.449 nan 8.250 nan 0.000 0.457 7 I N 1.589 122.200 120.570 0.068 0.000 2.569 7 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 7 I C -0.839 175.372 176.117 0.157 0.000 1.088 7 I CA -0.686 60.669 61.300 0.090 0.000 1.047 7 I CB 2.183 40.213 38.000 0.051 0.000 1.237 7 I HN 0.387 nan 8.210 nan 0.000 0.421 8 Q N 4.963 124.916 119.800 0.254 0.000 2.304 8 Q HA 0.593 4.931 4.340 -0.004 0.000 0.270 8 Q C -1.467 174.806 176.000 0.454 0.000 1.035 8 Q CA -0.772 55.235 55.803 0.340 0.000 0.781 8 Q CB 3.578 32.530 28.738 0.357 0.000 1.261 8 Q HN 0.410 nan 8.270 nan 0.000 0.444 9 V N 4.108 124.266 119.914 0.406 0.000 2.384 9 V HA 0.609 4.727 4.120 -0.004 0.000 0.287 9 V C -0.931 175.487 176.094 0.541 0.000 1.020 9 V CA -0.597 61.908 62.300 0.341 0.000 0.850 9 V CB 0.235 32.228 31.823 0.283 0.000 0.987 9 V HN 0.747 nan 8.190 nan 0.000 0.436 10 Y N 1.807 122.226 120.300 0.198 0.000 2.788 10 Y HA 0.812 5.361 4.550 -0.002 0.000 0.335 10 Y C -0.386 175.523 175.900 0.015 0.000 1.287 10 Y CA -1.197 57.060 58.100 0.261 0.000 1.068 10 Y CB 1.080 39.657 38.460 0.196 0.000 1.340 10 Y HN 0.559 nan 8.280 nan 0.000 0.449 11 S N 0.280 116.102 115.700 0.203 0.000 2.607 11 S HA 0.493 4.960 4.470 -0.004 0.000 0.303 11 S C 0.529 175.212 174.600 0.138 0.000 1.086 11 S CA -0.605 57.612 58.200 0.028 0.000 0.995 11 S CB 2.375 65.687 63.200 0.185 0.000 1.084 11 S HN 1.040 nan 8.310 nan 0.000 0.507 12 R N 0.376 120.890 120.500 0.024 0.000 2.075 12 R HA -0.020 4.318 4.340 -0.004 0.000 0.232 12 R C 0.035 176.169 176.300 -0.277 0.000 1.126 12 R CA 1.173 57.176 56.100 -0.163 0.000 0.963 12 R CB -0.169 29.931 30.300 -0.333 0.000 0.858 12 R HN 0.767 nan 8.270 nan 0.000 0.435 13 H N -0.520 118.655 119.070 0.176 0.000 2.621 13 H HA 0.334 4.888 4.556 -0.004 0.000 0.360 13 H C -2.366 173.061 175.328 0.165 0.000 1.163 13 H CA -2.845 53.289 56.048 0.143 0.000 1.194 13 H CB 1.333 31.165 29.762 0.117 0.000 1.649 13 H HN -0.006 nan 8.280 nan 0.000 0.532 14 P HA -0.016 nan 4.420 nan 0.000 0.261 14 P C -0.523 176.906 177.300 0.215 0.000 1.183 14 P CA 0.155 63.380 63.100 0.209 0.000 0.761 14 P CB 0.225 32.012 31.700 0.146 0.000 0.785 15 A N 4.160 127.138 122.820 0.264 0.000 2.491 15 A HA 0.113 4.431 4.320 -0.004 0.000 0.261 15 A C 0.214 177.891 177.584 0.156 0.000 1.101 15 A CA 0.226 52.423 52.037 0.267 0.000 0.772 15 A CB -0.283 19.005 19.000 0.481 0.000 1.043 15 A HN 0.532 nan 8.150 nan 0.000 0.501 16 E N 2.845 123.100 120.200 0.091 0.000 2.220 16 E HA 0.142 4.489 4.350 -0.004 0.000 0.256 16 E C -0.947 175.664 176.600 0.018 0.000 0.881 16 E CA -0.958 55.471 56.400 0.049 0.000 0.766 16 E CB 1.052 30.769 29.700 0.027 0.000 1.187 16 E HN 0.717 nan 8.360 nan 0.000 0.419 17 N N 1.692 120.413 118.700 0.034 0.000 2.294 17 N HA -0.044 4.693 4.740 -0.004 0.000 0.263 17 N C 1.060 176.563 175.510 -0.011 0.000 1.281 17 N CA 1.597 54.659 53.050 0.020 0.000 0.846 17 N CB 1.074 39.585 38.487 0.039 0.000 1.061 17 N HN 0.945 nan 8.380 nan 0.000 0.478 18 G N 1.656 110.434 108.800 -0.036 0.000 2.420 18 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.221 18 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.221 18 G C 0.147 175.005 174.900 -0.071 0.000 1.117 18 G CA -0.152 44.922 45.100 -0.043 0.000 0.657 18 G HN 0.499 nan 8.290 nan 0.000 0.512 19 K N 1.472 121.827 120.400 -0.075 0.000 2.258 19 K HA 0.492 4.810 4.320 -0.004 0.000 0.264 19 K C 0.503 177.015 176.600 -0.146 0.000 1.007 19 K CA 0.064 56.300 56.287 -0.086 0.000 0.941 19 K CB 1.273 33.737 32.500 -0.060 0.000 0.966 19 K HN 0.268 nan 8.250 nan 0.000 0.480 20 S N 1.276 116.897 115.700 -0.132 0.000 2.592 20 S HA 0.220 4.687 4.470 -0.004 0.000 0.271 20 S C -0.074 174.432 174.600 -0.156 0.000 1.326 20 S CA -0.354 57.739 58.200 -0.178 0.000 1.024 20 S CB 0.369 63.487 63.200 -0.135 0.000 0.921 20 S HN 0.621 nan 8.310 nan 0.000 0.527 21 N N 0.696 119.264 118.700 -0.220 0.000 3.277 21 N HA 0.462 5.199 4.740 -0.004 0.000 0.278 21 N C -2.148 173.370 175.510 0.014 0.000 1.544 21 N CA -0.554 52.492 53.050 -0.006 0.000 0.869 21 N CB 0.672 39.125 38.487 -0.057 0.000 1.584 21 N HN 0.492 nan 8.380 nan 0.000 0.564 22 F N 0.786 120.901 119.950 0.274 0.000 2.520 22 F HA 0.528 5.052 4.527 -0.004 0.000 0.322 22 F C -0.156 175.583 175.800 -0.102 0.000 1.103 22 F CA -0.784 57.295 58.000 0.132 0.000 0.926 22 F CB 1.634 40.638 39.000 0.006 0.000 1.154 22 F HN 0.225 nan 8.300 nan 0.000 0.453 23 L N 5.031 126.041 121.223 -0.356 0.000 2.272 23 L HA 0.529 4.867 4.340 -0.004 0.000 0.289 23 L C -1.000 175.599 176.870 -0.452 0.000 1.032 23 L CA -0.224 54.070 54.840 -0.910 0.000 0.810 23 L CB 0.355 41.471 42.059 -1.570 0.000 1.205 23 L HN 0.452 nan 8.230 nan 0.000 0.422 24 N N 3.612 121.987 118.700 -0.541 0.000 2.361 24 N HA 0.476 5.214 4.740 -0.004 0.000 0.302 24 N C -1.431 173.818 175.510 -0.434 0.000 1.074 24 N CA -0.349 52.405 53.050 -0.493 0.000 0.850 24 N CB 1.914 39.857 38.487 -0.906 0.000 1.228 24 N HN 0.617 nan 8.380 nan 0.000 0.491 25 c N 3.133 121.676 118.600 -0.096 0.000 2.381 25 c HA 0.467 5.035 4.570 -0.004 0.000 0.328 25 c C -1.281 172.984 174.090 0.292 0.000 1.190 25 c CA -0.739 55.633 56.329 0.072 0.000 1.369 25 c CB -1.084 41.459 42.510 0.055 0.000 2.029 25 c HN 0.689 nan 8.230 nan 0.000 0.448 26 Y N 6.529 126.977 120.300 0.246 0.000 2.331 26 Y HA 0.618 5.165 4.550 -0.005 0.000 0.338 26 Y C -0.192 175.872 175.900 0.274 0.000 0.976 26 Y CA -0.653 57.641 58.100 0.322 0.000 1.137 26 Y CB 1.418 40.133 38.460 0.425 0.000 1.172 26 Y HN 0.676 nan 8.280 nan 0.000 0.478 27 V N 3.487 123.363 119.914 -0.063 0.000 2.459 27 V HA 0.923 5.040 4.120 -0.004 0.000 0.295 27 V C -0.499 175.566 176.094 -0.048 0.000 1.029 27 V CA -0.413 61.864 62.300 -0.039 0.000 0.874 27 V CB 0.839 32.642 31.823 -0.033 0.000 0.985 27 V HN 0.822 nan 8.190 nan 0.000 0.438 28 S N 1.704 117.419 115.700 0.024 0.000 2.651 28 S HA 0.854 5.321 4.470 -0.004 0.000 0.279 28 S C 0.586 175.291 174.600 0.174 0.000 1.148 28 S CA -0.196 58.039 58.200 0.058 0.000 0.837 28 S CB 1.284 64.387 63.200 -0.161 0.000 1.138 28 S HN 2.630 nan 8.310 nan 0.000 0.478 29 G N 0.599 109.442 108.800 0.072 0.000 2.273 29 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.280 29 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.280 29 G C -0.343 174.626 174.900 0.116 0.000 1.047 29 G CA 0.633 45.772 45.100 0.064 0.000 0.869 29 G HN 1.623 nan 8.290 nan 0.000 0.502 30 F N -1.562 118.448 119.950 0.099 0.000 2.538 30 F HA 0.901 5.425 4.527 -0.004 0.000 0.325 30 F C -0.238 175.735 175.800 0.288 0.000 1.066 30 F CA -2.178 55.846 58.000 0.040 0.000 0.946 30 F CB 1.542 40.406 39.000 -0.227 0.000 1.199 30 F HN 0.186 nan 8.300 nan 0.000 0.473 31 H N 2.075 121.393 119.070 0.413 0.000 3.026 31 H HA 0.432 4.986 4.556 -0.004 0.000 0.352 31 H C -2.900 172.724 175.328 0.494 0.000 1.090 31 H CA -1.692 54.639 56.048 0.471 0.000 1.268 31 H CB 2.968 32.882 29.762 0.252 0.000 1.816 31 H HN 0.519 nan 8.280 nan 0.000 0.518 32 P HA 0.011 nan 4.420 nan 0.000 0.286 32 P C 0.483 177.841 177.300 0.098 0.000 1.293 32 P CA -0.142 63.010 63.100 0.086 0.000 0.770 32 P CB 0.851 32.597 31.700 0.077 0.000 1.206 33 S N -2.382 113.070 115.700 -0.413 0.000 2.515 33 S HA -0.054 4.414 4.470 -0.004 0.000 0.231 33 S C 0.412 174.933 174.600 -0.132 0.000 0.987 33 S CA 0.345 58.154 58.200 -0.652 0.000 0.936 33 S CB -1.006 61.351 63.200 -1.405 0.000 0.766 33 S HN 0.299 nan 8.310 nan 0.000 0.528 34 D N 1.667 122.013 120.400 -0.091 0.000 2.401 34 D HA 0.550 5.188 4.640 -0.004 0.000 0.254 34 D C -0.662 175.605 176.300 -0.054 0.000 1.192 34 D CA 0.252 54.201 54.000 -0.086 0.000 0.885 34 D CB 0.827 41.562 40.800 -0.109 0.000 1.147 34 D HN 0.345 nan 8.370 nan 0.000 0.478 35 I N 1.174 121.685 120.570 -0.097 0.000 2.827 35 I HA 0.256 4.423 4.170 -0.004 0.000 0.298 35 I C -1.461 174.546 176.117 -0.184 0.000 1.235 35 I CA -0.595 60.596 61.300 -0.180 0.000 1.021 35 I CB 2.248 39.972 38.000 -0.458 0.000 1.259 35 I HN 0.185 nan 8.210 nan 0.000 0.427 36 E N 5.960 126.038 120.200 -0.204 0.000 2.220 36 E HA 0.645 4.993 4.350 -0.004 0.000 0.256 36 E C -1.988 174.446 176.600 -0.276 0.000 0.881 36 E CA -0.538 55.750 56.400 -0.187 0.000 0.766 36 E CB 1.585 31.212 29.700 -0.121 0.000 1.187 36 E HN 0.465 nan 8.360 nan 0.000 0.419 37 V N 4.629 124.296 119.914 -0.413 0.000 2.540 37 V HA 0.444 4.561 4.120 -0.004 0.000 0.302 37 V C -0.600 175.281 176.094 -0.356 0.000 1.035 37 V CA -0.802 61.163 62.300 -0.559 0.000 0.873 37 V CB 1.953 33.019 31.823 -1.261 0.000 0.992 37 V HN 0.682 nan 8.190 nan 0.000 0.428 38 D N 3.720 123.996 120.400 -0.208 0.000 2.601 38 D HA 0.587 5.225 4.640 -0.004 0.000 0.230 38 D C -0.876 175.390 176.300 -0.057 0.000 1.106 38 D CA -0.369 53.578 54.000 -0.087 0.000 0.873 38 D CB 2.996 43.765 40.800 -0.052 0.000 1.515 38 D HN 0.272 nan 8.370 nan 0.000 0.468 39 L N 1.382 122.596 121.223 -0.014 0.000 2.317 39 L HA 0.520 4.857 4.340 -0.004 0.000 0.281 39 L C -0.521 176.367 176.870 0.030 0.000 1.024 39 L CA -0.708 54.132 54.840 -0.001 0.000 0.810 39 L CB 1.168 43.215 42.059 -0.020 0.000 1.240 39 L HN 0.111 nan 8.230 nan 0.000 0.427 40 L N 3.589 124.847 121.223 0.058 0.000 2.365 40 L HA 0.550 4.888 4.340 -0.004 0.000 0.273 40 L C -0.450 176.466 176.870 0.077 0.000 1.000 40 L CA -0.673 54.200 54.840 0.055 0.000 0.819 40 L CB 2.111 44.186 42.059 0.026 0.000 1.284 40 L HN 0.486 nan 8.230 nan 0.000 0.418 41 K N 3.308 123.720 120.400 0.020 0.000 2.367 41 K HA 0.293 4.611 4.320 -0.004 0.000 0.263 41 K C -0.457 176.057 176.600 -0.143 0.000 1.000 41 K CA -0.441 55.758 56.287 -0.146 0.000 0.891 41 K CB 0.558 33.050 32.500 -0.013 0.000 1.117 41 K HN 0.663 nan 8.250 nan 0.000 0.443 42 N N 3.423 122.007 118.700 -0.193 0.000 2.725 42 N HA -0.207 4.531 4.740 -0.004 0.000 0.251 42 N C 0.545 176.023 175.510 -0.052 0.000 1.031 42 N CA 1.413 54.399 53.050 -0.107 0.000 0.720 42 N CB -1.349 37.081 38.487 -0.095 0.000 0.930 42 N HN 1.108 nan 8.380 nan 0.000 0.543 43 G N -1.164 107.615 108.800 -0.036 0.000 2.245 43 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.264 43 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.264 43 G C -0.089 174.805 174.900 -0.011 0.000 0.985 43 G CA 0.849 45.939 45.100 -0.016 0.000 0.625 43 G HN 0.564 nan 8.290 nan 0.000 0.536 44 E N 0.065 120.257 120.200 -0.014 0.000 2.179 44 E HA 0.498 4.846 4.350 -0.004 0.000 0.275 44 E C 0.475 177.079 176.600 0.007 0.000 0.945 44 E CA -0.942 55.456 56.400 -0.004 0.000 0.792 44 E CB 1.085 30.782 29.700 -0.005 0.000 1.125 44 E HN 0.319 nan 8.360 nan 0.000 0.397 45 R N 3.482 123.986 120.500 0.007 0.000 2.484 45 R HA 0.065 4.403 4.340 -0.004 0.000 0.293 45 R C -0.579 175.734 176.300 0.020 0.000 1.023 45 R CA 0.093 56.200 56.100 0.011 0.000 1.037 45 R CB 0.168 30.470 30.300 0.004 0.000 0.951 45 R HN 0.495 nan 8.270 nan 0.000 0.418 46 I N 5.351 125.939 120.570 0.029 0.000 2.342 46 I HA 0.020 4.188 4.170 -0.004 0.000 0.291 46 I C 1.416 177.546 176.117 0.021 0.000 1.010 46 I CA -0.093 61.228 61.300 0.035 0.000 1.308 46 I CB 1.704 39.733 38.000 0.049 0.000 1.400 46 I HN 0.767 nan 8.210 nan 0.000 0.488 47 E N 5.489 125.699 120.200 0.016 0.000 2.166 47 E HA -0.002 4.346 4.350 -0.004 0.000 0.192 47 E C 0.285 176.887 176.600 0.002 0.000 0.967 47 E CA 0.343 56.749 56.400 0.010 0.000 0.840 47 E CB 0.035 29.740 29.700 0.008 0.000 0.795 47 E HN 0.484 nan 8.360 nan 0.000 0.470 48 K N 2.309 122.706 120.400 -0.004 0.000 2.737 48 K HA 0.217 4.534 4.320 -0.004 0.000 0.251 48 K C -0.771 175.801 176.600 -0.046 0.000 1.280 48 K CA -0.084 56.191 56.287 -0.021 0.000 1.219 48 K CB 0.657 33.148 32.500 -0.016 0.000 1.587 48 K HN -0.039 nan 8.250 nan 0.000 0.279 49 V N 2.343 122.232 119.914 -0.043 0.000 2.334 49 V HA 0.101 4.219 4.120 -0.004 0.000 0.267 49 V C 0.448 176.443 176.094 -0.165 0.000 1.040 49 V CA -0.507 61.751 62.300 -0.071 0.000 0.866 49 V CB 0.719 32.561 31.823 0.032 0.000 1.019 49 V HN 0.444 nan 8.190 nan 0.000 0.468 50 E N 3.593 123.542 120.200 -0.419 0.000 2.314 50 E HA 0.584 4.931 4.350 -0.004 0.000 0.262 50 E C -0.791 175.349 176.600 -0.766 0.000 1.093 50 E CA -0.551 55.464 56.400 -0.641 0.000 0.908 50 E CB 1.245 30.472 29.700 -0.789 0.000 1.091 50 E HN 0.951 nan 8.360 nan 0.000 0.425 51 H N -2.432 116.301 119.070 -0.563 0.000 2.996 51 H HA 0.353 4.906 4.556 -0.004 0.000 0.368 51 H C -0.766 174.459 175.328 -0.173 0.000 1.185 51 H CA -1.045 54.679 56.048 -0.540 0.000 1.160 51 H CB 0.662 29.711 29.762 -1.189 0.000 1.820 51 H HN 0.413 nan 8.280 nan 0.000 0.547 52 S N 1.050 116.846 115.700 0.160 0.000 2.606 52 S HA 0.117 4.585 4.470 -0.004 0.000 0.257 52 S C -0.235 174.466 174.600 0.168 0.000 1.327 52 S CA -0.670 57.631 58.200 0.168 0.000 0.984 52 S CB 0.378 63.695 63.200 0.195 0.000 0.941 52 S HN 0.697 nan 8.310 nan 0.000 0.576 53 D N 0.738 121.202 120.400 0.106 0.000 2.350 53 D HA 0.188 4.826 4.640 -0.004 0.000 0.249 53 D C -0.023 176.309 176.300 0.055 0.000 1.119 53 D CA -0.349 53.701 54.000 0.083 0.000 0.886 53 D CB 0.589 41.414 40.800 0.043 0.000 1.195 53 D HN 0.473 nan 8.370 nan 0.000 0.437 54 L N 2.327 123.581 121.223 0.051 0.000 2.615 54 L HA 0.002 4.340 4.340 -0.004 0.000 0.271 54 L C 0.243 177.099 176.870 -0.024 0.000 1.183 54 L CA 0.926 55.780 54.840 0.023 0.000 0.933 54 L CB -0.068 42.009 42.059 0.031 0.000 1.199 54 L HN 0.249 nan 8.230 nan 0.000 0.487 55 S N 4.412 119.976 115.700 -0.228 0.000 2.709 55 S HA 0.897 5.364 4.470 -0.004 0.000 0.302 55 S C -0.822 173.476 174.600 -0.503 0.000 1.127 55 S CA -0.590 57.345 58.200 -0.442 0.000 0.905 55 S CB 0.974 63.851 63.200 -0.538 0.000 1.151 55 S HN 0.491 nan 8.310 nan 0.000 0.510 56 F N -0.745 119.017 119.950 -0.313 0.000 2.643 56 F HA 0.833 5.357 4.527 -0.005 0.000 0.314 56 F C -0.234 175.570 175.800 0.007 0.000 1.096 56 F CA -0.977 56.881 58.000 -0.238 0.000 0.953 56 F CB 0.967 39.737 39.000 -0.384 0.000 1.345 56 F HN 0.420 nan 8.300 nan 0.000 0.468 57 S N 0.358 116.232 115.700 0.291 0.000 2.738 57 S HA 0.344 4.812 4.470 -0.004 0.000 0.284 57 S C 0.877 175.447 174.600 -0.050 0.000 1.146 57 S CA -0.933 57.349 58.200 0.136 0.000 0.997 57 S CB 1.491 64.755 63.200 0.106 0.000 1.081 57 S HN 0.709 nan 8.310 nan 0.000 0.553 58 K N 1.283 121.605 120.400 -0.130 0.000 2.052 58 K HA -0.211 4.106 4.320 -0.004 0.000 0.215 58 K C 1.170 177.505 176.600 -0.442 0.000 1.053 58 K CA 2.056 58.180 56.287 -0.271 0.000 0.934 58 K CB -0.461 31.940 32.500 -0.165 0.000 0.717 58 K HN 0.703 nan 8.250 nan 0.000 0.450 59 D N -1.199 119.061 120.400 -0.233 0.000 2.358 59 D HA -0.154 4.483 4.640 -0.004 0.000 0.241 59 D C -0.278 175.997 176.300 -0.042 0.000 1.094 59 D CA 0.214 54.126 54.000 -0.147 0.000 0.907 59 D CB -0.675 40.110 40.800 -0.025 0.000 0.893 59 D HN 0.494 nan 8.370 nan 0.000 0.528 60 W N 0.028 121.270 121.300 -0.097 0.000 2.560 60 W HA -0.271 4.388 4.660 -0.002 0.000 0.279 60 W C 0.229 176.517 176.519 -0.386 0.000 1.090 60 W CA 0.419 57.577 57.345 -0.312 0.000 0.535 60 W CB -2.641 26.601 29.460 -0.363 0.000 2.121 60 W HN 0.208 nan 8.180 nan 0.000 1.314 61 S N 0.217 115.882 115.700 -0.059 0.000 2.584 61 S HA 0.680 5.148 4.470 -0.004 0.000 0.273 61 S C -0.202 174.244 174.600 -0.256 0.000 1.311 61 S CA -0.717 57.413 58.200 -0.117 0.000 1.034 61 S CB 1.032 64.227 63.200 -0.008 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.513 62 F N 1.662 121.391 119.950 -0.368 0.000 2.370 62 F HA 0.589 5.115 4.527 -0.003 0.000 0.324 62 F C 0.127 175.475 175.800 -0.753 0.000 1.116 62 F CA -0.570 57.036 58.000 -0.657 0.000 1.123 62 F CB 0.894 39.289 39.000 -1.008 0.000 1.238 62 F HN 0.766 nan 8.300 nan 0.000 0.536 63 Y N -0.162 120.064 120.300 -0.123 0.000 2.519 63 Y HA 0.805 5.354 4.550 -0.002 0.000 0.336 63 Y C -2.162 173.875 175.900 0.229 0.000 1.089 63 Y CA -1.928 56.188 58.100 0.027 0.000 1.025 63 Y CB 0.934 39.376 38.460 -0.030 0.000 1.318 63 Y HN 0.501 nan 8.280 nan 0.000 0.452 64 L N 3.921 125.433 121.223 0.483 0.000 2.466 64 L HA 0.553 4.890 4.340 -0.004 0.000 0.258 64 L C -1.654 175.540 176.870 0.540 0.000 0.973 64 L CA -1.098 54.019 54.840 0.462 0.000 0.826 64 L CB 2.659 44.997 42.059 0.464 0.000 1.372 64 L HN 0.769 nan 8.230 nan 0.000 0.409 65 L N 2.222 123.739 121.223 0.490 0.000 2.298 65 L HA 0.518 4.855 4.340 -0.004 0.000 0.284 65 L C -1.447 175.643 176.870 0.366 0.000 1.013 65 L CA 0.082 55.232 54.840 0.518 0.000 0.824 65 L CB 0.712 43.023 42.059 0.420 0.000 1.221 65 L HN 0.270 nan 8.230 nan 0.000 0.418 66 Y N 5.866 126.330 120.300 0.274 0.000 2.335 66 Y HA 0.551 5.098 4.550 -0.004 0.000 0.339 66 Y C -0.462 175.534 175.900 0.160 0.000 0.987 66 Y CA -0.257 57.944 58.100 0.168 0.000 1.140 66 Y CB 0.951 39.451 38.460 0.067 0.000 1.173 66 Y HN 0.599 nan 8.280 nan 0.000 0.486 67 Y N -0.408 119.938 120.300 0.077 0.000 2.609 67 Y HA 0.897 5.444 4.550 -0.004 0.000 0.342 67 Y C -0.626 175.304 175.900 0.050 0.000 1.058 67 Y CA -1.448 56.666 58.100 0.025 0.000 1.055 67 Y CB 1.931 40.398 38.460 0.012 0.000 1.292 67 Y HN 0.472 nan 8.280 nan 0.000 0.476 68 T N 0.147 114.813 114.554 0.186 0.000 2.830 68 T HA 0.246 4.594 4.350 -0.004 0.000 0.322 68 T C -1.813 172.910 174.700 0.038 0.000 1.501 68 T CA -0.753 61.400 62.100 0.088 0.000 1.036 68 T CB 1.709 70.554 68.868 -0.039 0.000 1.379 68 T HN 0.831 nan 8.240 nan 0.000 0.493 69 E N 1.203 121.361 120.200 -0.070 0.000 2.331 69 E HA 0.595 4.942 4.350 -0.004 0.000 0.272 69 E C -0.872 175.710 176.600 -0.029 0.000 1.036 69 E CA -0.342 55.896 56.400 -0.270 0.000 0.864 69 E CB 0.579 30.081 29.700 -0.330 0.000 1.035 69 E HN 0.412 nan 8.360 nan 0.000 0.408 70 F N -0.611 119.123 119.950 -0.360 0.000 2.817 70 F HA 0.506 5.031 4.527 -0.004 0.000 0.317 70 F C -1.556 174.094 175.800 -0.250 0.000 1.168 70 F CA -1.061 56.764 58.000 -0.292 0.000 0.911 70 F CB 1.258 39.976 39.000 -0.470 0.000 1.337 70 F HN 0.143 nan 8.300 nan 0.000 0.464 71 T N 2.700 116.939 114.554 -0.526 0.000 2.890 71 T HA 0.546 4.893 4.350 -0.004 0.000 0.295 71 T C -2.978 171.420 174.700 -0.503 0.000 0.993 71 T CA -1.129 60.611 62.100 -0.599 0.000 0.979 71 T CB 1.816 70.540 68.868 -0.239 0.000 0.967 71 T HN 0.371 nan 8.240 nan 0.000 0.441 72 P HA 0.291 nan 4.420 nan 0.000 0.271 72 P C -0.367 176.982 177.300 0.082 0.000 1.220 72 P CA -0.122 62.919 63.100 -0.097 0.000 0.768 72 P CB 0.512 32.208 31.700 -0.005 0.000 0.848 73 T N -0.998 113.689 114.554 0.222 0.000 2.907 73 T HA 0.358 4.706 4.350 -0.004 0.000 0.290 73 T C 0.838 175.635 174.700 0.162 0.000 1.066 73 T CA -0.708 61.481 62.100 0.148 0.000 1.012 73 T CB 1.716 70.658 68.868 0.124 0.000 1.184 73 T HN 0.182 nan 8.240 nan 0.000 0.522 74 E N -0.220 120.039 120.200 0.098 0.000 2.107 74 E HA -0.015 4.333 4.350 -0.004 0.000 0.191 74 E C 1.652 178.295 176.600 0.073 0.000 0.982 74 E CA 0.646 57.092 56.400 0.077 0.000 0.809 74 E CB 0.149 29.876 29.700 0.044 0.000 0.756 74 E HN 0.330 nan 8.360 nan 0.000 0.459 75 K N 0.503 120.943 120.400 0.067 0.000 2.352 75 K HA 0.079 4.397 4.320 -0.004 0.000 0.194 75 K C -0.128 176.497 176.600 0.042 0.000 1.038 75 K CA 0.203 56.518 56.287 0.046 0.000 1.023 75 K CB 0.296 32.812 32.500 0.027 0.000 0.840 75 K HN 0.055 nan 8.250 nan 0.000 0.519 76 D N 2.314 122.753 120.400 0.064 0.000 2.424 76 D HA 0.027 4.665 4.640 -0.004 0.000 0.244 76 D C -0.294 175.981 176.300 -0.040 0.000 1.134 76 D CA 0.568 54.554 54.000 -0.022 0.000 0.881 76 D CB 0.815 41.610 40.800 -0.008 0.000 1.191 76 D HN 0.012 nan 8.370 nan 0.000 0.445 77 E N 1.326 121.418 120.200 -0.179 0.000 2.166 77 E HA 0.294 4.641 4.350 -0.004 0.000 0.275 77 E C -0.938 175.509 176.600 -0.256 0.000 0.941 77 E CA -0.636 55.717 56.400 -0.079 0.000 0.784 77 E CB 1.203 30.889 29.700 -0.024 0.000 1.115 77 E HN 0.311 nan 8.360 nan 0.000 0.399 78 Y N 0.924 121.391 120.300 0.278 0.000 2.393 78 Y HA 0.682 5.230 4.550 -0.004 0.000 0.341 78 Y C 0.141 176.156 175.900 0.191 0.000 0.988 78 Y CA -0.625 57.597 58.100 0.203 0.000 1.078 78 Y CB 2.138 40.700 38.460 0.170 0.000 1.203 78 Y HN 0.575 nan 8.280 nan 0.000 0.453 79 A N 0.888 123.849 122.820 0.236 0.000 2.583 79 A HA 0.754 5.072 4.320 -0.004 0.000 0.289 79 A C -1.797 175.842 177.584 0.091 0.000 1.151 79 A CA -0.750 51.383 52.037 0.160 0.000 0.695 79 A CB 1.291 20.353 19.000 0.104 0.000 1.290 79 A HN 0.800 nan 8.150 nan 0.000 0.419 80 c N 0.507 119.143 118.600 0.061 0.000 2.396 80 c HA 0.791 5.358 4.570 -0.004 0.000 0.321 80 c C -0.082 173.999 174.090 -0.015 0.000 1.233 80 c CA -0.491 55.844 56.329 0.009 0.000 1.440 80 c CB 0.318 42.834 42.510 0.010 0.000 2.110 80 c HN 0.897 nan 8.230 nan 0.000 0.473 81 R N 4.639 125.110 120.500 -0.047 0.000 2.294 81 R HA 0.772 5.110 4.340 -0.004 0.000 0.319 81 R C -1.564 174.671 176.300 -0.109 0.000 0.984 81 R CA -0.264 55.801 56.100 -0.057 0.000 0.861 81 R CB 1.130 31.402 30.300 -0.046 0.000 1.104 81 R HN 0.639 nan 8.270 nan 0.000 0.451 82 V N 4.626 124.479 119.914 -0.102 0.000 2.588 82 V HA 0.371 4.489 4.120 -0.004 0.000 0.304 82 V C -0.614 175.419 176.094 -0.101 0.000 1.042 82 V CA -0.856 61.357 62.300 -0.146 0.000 0.877 82 V CB 1.847 33.573 31.823 -0.162 0.000 0.996 82 V HN 0.879 nan 8.190 nan 0.000 0.425 83 N N 2.435 121.071 118.700 -0.108 0.000 2.284 83 N HA 0.549 5.286 4.740 -0.004 0.000 0.300 83 N C -1.496 173.999 175.510 -0.025 0.000 1.047 83 N CA -0.544 52.472 53.050 -0.057 0.000 0.821 83 N CB 1.436 39.885 38.487 -0.063 0.000 1.337 83 N HN 0.886 nan 8.380 nan 0.000 0.482 84 H N 2.173 121.177 119.070 -0.110 0.000 3.008 84 H HA 0.116 4.670 4.556 -0.003 0.000 0.354 84 H C 0.016 175.316 175.328 -0.046 0.000 1.252 84 H CA -0.538 55.449 56.048 -0.101 0.000 1.117 84 H CB 1.998 31.692 29.762 -0.115 0.000 1.857 84 H HN 0.358 nan 8.280 nan 0.000 0.547 85 V N 2.356 121.945 119.914 -0.542 0.000 2.594 85 V HA -0.178 3.940 4.120 -0.004 0.000 0.253 85 V C 1.821 177.895 176.094 -0.033 0.000 1.069 85 V CA 2.817 64.967 62.300 -0.251 0.000 1.082 85 V CB -0.596 31.057 31.823 -0.284 0.000 0.680 85 V HN 0.868 nan 8.190 nan 0.000 0.469 86 T N -1.883 112.769 114.554 0.164 0.000 3.219 86 T HA 0.302 4.650 4.350 -0.004 0.000 0.249 86 T C 0.218 174.994 174.700 0.126 0.000 1.099 86 T CA -0.070 62.145 62.100 0.193 0.000 0.988 86 T CB -0.472 68.572 68.868 0.294 0.000 0.999 86 T HN 0.348 nan 8.240 nan 0.000 0.550 87 L N 1.699 122.978 121.223 0.093 0.000 2.356 87 L HA 0.438 4.775 4.340 -0.004 0.000 0.277 87 L C 1.478 178.363 176.870 0.025 0.000 0.996 87 L CA -0.871 54.001 54.840 0.053 0.000 0.822 87 L CB 2.029 44.116 42.059 0.048 0.000 1.256 87 L HN 0.118 nan 8.230 nan 0.000 0.413 88 S N 1.881 117.592 115.700 0.019 0.000 2.356 88 S HA -0.144 4.324 4.470 -0.004 0.000 0.223 88 S C 0.522 175.124 174.600 0.003 0.000 1.032 88 S CA 0.714 58.919 58.200 0.009 0.000 1.005 88 S CB -0.286 62.920 63.200 0.010 0.000 0.867 88 S HN 0.755 nan 8.310 nan 0.000 0.449 89 Q N 0.439 120.241 119.800 0.003 0.000 2.451 89 Q HA 0.675 5.013 4.340 -0.004 0.000 0.281 89 Q C -3.440 172.557 176.000 -0.005 0.000 1.099 89 Q CA -2.789 53.013 55.803 -0.003 0.000 0.806 89 Q CB 0.808 29.545 28.738 -0.002 0.000 1.419 89 Q HN -0.050 nan 8.270 nan 0.000 0.427 90 P HA -0.012 nan 4.420 nan 0.000 0.264 90 P C -1.215 176.076 177.300 -0.015 0.000 1.183 90 P CA 0.127 63.215 63.100 -0.020 0.000 0.763 90 P CB 0.438 32.122 31.700 -0.027 0.000 0.807 91 K N 3.240 123.628 120.400 -0.020 0.000 2.183 91 K HA 0.490 4.807 4.320 -0.004 0.000 0.274 91 K C -0.623 175.969 176.600 -0.013 0.000 1.009 91 K CA -0.468 55.812 56.287 -0.011 0.000 0.888 91 K CB 0.420 32.913 32.500 -0.011 0.000 1.078 91 K HN 0.402 nan 8.250 nan 0.000 0.459 92 I N 4.117 124.688 120.570 0.002 0.000 2.436 92 I HA 0.264 4.432 4.170 -0.004 0.000 0.289 92 I C -1.029 175.107 176.117 0.031 0.000 1.010 92 I CA -1.076 60.231 61.300 0.012 0.000 1.098 92 I CB 2.075 40.083 38.000 0.014 0.000 1.266 92 I HN 0.245 nan 8.210 nan 0.000 0.434 93 V N 6.478 126.421 119.914 0.048 0.000 2.407 93 V HA 0.311 4.429 4.120 -0.004 0.000 0.291 93 V C -0.116 176.044 176.094 0.111 0.000 1.018 93 V CA -0.972 61.372 62.300 0.075 0.000 0.842 93 V CB 1.619 33.493 31.823 0.085 0.000 0.996 93 V HN 0.622 nan 8.190 nan 0.000 0.426 94 K N 3.515 123.982 120.400 0.111 0.000 2.350 94 K HA 0.153 4.471 4.320 -0.004 0.000 0.279 94 K C -0.413 176.320 176.600 0.221 0.000 1.027 94 K CA -0.294 56.083 56.287 0.151 0.000 0.969 94 K CB 0.897 33.455 32.500 0.098 0.000 0.954 94 K HN 0.678 nan 8.250 nan 0.000 0.474 95 W N 4.647 126.011 121.300 0.107 0.000 2.368 95 W HA 0.031 4.688 4.660 -0.005 0.000 0.316 95 W C -0.505 176.091 176.519 0.129 0.000 1.375 95 W CA -0.147 57.273 57.345 0.124 0.000 1.261 95 W CB 0.316 29.865 29.460 0.148 0.000 1.298 95 W HN 0.460 nan 8.180 nan 0.000 0.539 96 D N 5.814 126.023 120.400 -0.318 0.000 2.308 96 D HA 0.167 4.805 4.640 -0.004 0.000 0.242 96 D C 1.108 177.000 176.300 -0.680 0.000 1.059 96 D CA -0.632 53.102 54.000 -0.443 0.000 0.830 96 D CB 1.259 41.970 40.800 -0.149 0.000 1.161 96 D HN 0.671 nan 8.370 nan 0.000 0.494 97 R N 1.972 121.967 120.500 -0.843 0.000 2.339 97 R HA 0.075 4.413 4.340 -0.004 0.000 0.199 97 R C -0.404 175.821 176.300 -0.124 0.000 1.018 97 R CA 0.485 56.284 56.100 -0.501 0.000 1.036 97 R CB 0.200 30.222 30.300 -0.463 0.000 0.899 97 R HN 0.110 nan 8.270 nan 0.000 0.473 98 D N 0.191 120.520 120.400 -0.120 0.000 2.431 98 D HA 0.237 4.874 4.640 -0.004 0.000 0.213 98 D C 0.275 176.575 176.300 0.001 0.000 1.130 98 D CA 0.333 54.311 54.000 -0.036 0.000 0.834 98 D CB 0.479 41.252 40.800 -0.046 0.000 0.985 98 D HN 0.249 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411