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 2axf_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 0.000 176.148 176.117 0.052 0.000 1.063 1 I CA 0.000 61.310 61.300 0.016 0.000 1.566 1 I CB 0.000 38.016 38.000 0.027 0.000 1.214 2 Q N 0.930 120.786 119.800 0.094 0.000 2.348 2 Q HA 0.698 5.038 4.340 0.001 0.000 0.271 2 Q C -1.377 174.736 176.000 0.188 0.000 1.067 2 Q CA -0.899 55.011 55.803 0.178 0.000 0.839 2 Q CB 2.828 31.675 28.738 0.181 0.000 1.354 2 Q HN 0.334 nan 8.270 nan 0.000 0.447 3 R N 0.456 121.120 120.500 0.274 0.000 2.513 3 R HA 0.356 4.696 4.340 0.001 0.000 0.301 3 R C -0.791 175.633 176.300 0.207 0.000 0.968 3 R CA -0.487 55.741 56.100 0.214 0.000 0.872 3 R CB 2.190 32.605 30.300 0.191 0.000 1.177 3 R HN 0.461 nan 8.270 nan 0.000 0.444 4 T N 4.379 119.013 114.554 0.134 0.000 2.907 4 T HA 0.231 4.581 4.350 0.001 0.000 0.298 4 T C -2.077 172.634 174.700 0.020 0.000 1.017 4 T CA -1.433 60.703 62.100 0.060 0.000 1.118 4 T CB 0.650 69.562 68.868 0.073 0.000 0.948 4 T HN 0.334 nan 8.240 nan 0.000 0.531 5 P HA 0.242 nan 4.420 nan 0.000 0.275 5 P C -0.804 176.514 177.300 0.029 0.000 1.227 5 P CA -0.375 62.729 63.100 0.008 0.000 0.781 5 P CB 0.734 32.277 31.700 -0.262 0.000 0.906 6 K N 2.622 123.069 120.400 0.078 0.000 2.118 6 K HA 0.588 4.908 4.320 0.001 0.000 0.267 6 K C 0.012 176.645 176.600 0.055 0.000 0.991 6 K CA -0.626 55.699 56.287 0.062 0.000 0.916 6 K CB 0.825 33.369 32.500 0.073 0.000 1.041 6 K HN 0.454 nan 8.250 nan 0.000 0.455 7 I N 1.911 122.524 120.570 0.070 0.000 2.569 7 I HA 0.210 4.380 4.170 0.001 0.000 0.290 7 I C -0.834 175.378 176.117 0.159 0.000 1.088 7 I CA -0.734 60.621 61.300 0.093 0.000 1.047 7 I CB 2.116 40.147 38.000 0.052 0.000 1.237 7 I HN 0.410 nan 8.210 nan 0.000 0.421 8 Q N 5.088 125.043 119.800 0.258 0.000 2.304 8 Q HA 0.601 4.941 4.340 0.001 0.000 0.270 8 Q C -1.431 174.849 176.000 0.466 0.000 1.035 8 Q CA -0.806 55.203 55.803 0.343 0.000 0.781 8 Q CB 3.636 32.581 28.738 0.344 0.000 1.261 8 Q HN 0.407 nan 8.270 nan 0.000 0.444 9 V N 3.946 124.113 119.914 0.422 0.000 2.384 9 V HA 0.595 4.715 4.120 0.001 0.000 0.287 9 V C -0.977 175.443 176.094 0.542 0.000 1.020 9 V CA -0.620 61.884 62.300 0.341 0.000 0.850 9 V CB 0.163 32.145 31.823 0.265 0.000 0.987 9 V HN 0.735 nan 8.190 nan 0.000 0.436 10 Y N 1.728 122.118 120.300 0.151 0.000 2.764 10 Y HA 0.815 5.365 4.550 0.001 0.000 0.331 10 Y C -0.277 175.605 175.900 -0.029 0.000 1.280 10 Y CA -1.410 56.823 58.100 0.223 0.000 1.065 10 Y CB 0.985 39.565 38.460 0.200 0.000 1.319 10 Y HN 0.521 nan 8.280 nan 0.000 0.453 11 S N 0.372 116.203 115.700 0.218 0.000 2.593 11 S HA 0.483 4.953 4.470 0.001 0.000 0.297 11 S C 0.658 175.346 174.600 0.147 0.000 1.112 11 S CA -0.639 57.607 58.200 0.075 0.000 1.043 11 S CB 2.365 65.738 63.200 0.288 0.000 1.054 11 S HN 0.995 nan 8.310 nan 0.000 0.516 12 R N 0.580 121.103 120.500 0.037 0.000 2.073 12 R HA -0.045 4.296 4.340 0.001 0.000 0.234 12 R C 0.124 176.305 176.300 -0.199 0.000 1.134 12 R CA 1.237 57.252 56.100 -0.142 0.000 0.952 12 R CB -0.183 29.907 30.300 -0.350 0.000 0.850 12 R HN 0.776 nan 8.270 nan 0.000 0.433 13 H N -0.530 118.647 119.070 0.178 0.000 2.651 13 H HA 0.354 4.910 4.556 0.000 0.000 0.353 13 H C -2.297 173.133 175.328 0.168 0.000 1.178 13 H CA -2.836 53.298 56.048 0.143 0.000 1.224 13 H CB 1.038 30.872 29.762 0.121 0.000 1.702 13 H HN 0.040 nan 8.280 nan 0.000 0.550 14 P HA 0.009 nan 4.420 nan 0.000 0.265 14 P C -0.606 176.829 177.300 0.225 0.000 1.187 14 P CA 0.040 63.271 63.100 0.218 0.000 0.766 14 P CB 0.374 32.164 31.700 0.150 0.000 0.820 15 A N 3.490 126.469 122.820 0.266 0.000 2.451 15 A HA 0.141 4.461 4.320 0.001 0.000 0.266 15 A C 0.113 177.787 177.584 0.150 0.000 1.119 15 A CA 0.153 52.353 52.037 0.272 0.000 0.786 15 A CB -0.354 18.917 19.000 0.452 0.000 1.061 15 A HN 0.533 nan 8.150 nan 0.000 0.503 16 E N 3.088 123.342 120.200 0.089 0.000 2.267 16 E HA 0.123 4.473 4.350 0.001 0.000 0.248 16 E C -0.907 175.703 176.600 0.016 0.000 0.899 16 E CA -0.912 55.515 56.400 0.046 0.000 0.764 16 E CB 0.933 30.648 29.700 0.025 0.000 1.227 16 E HN 0.728 nan 8.360 nan 0.000 0.421 17 N N 1.307 120.027 118.700 0.034 0.000 2.219 17 N HA -0.105 4.636 4.740 0.001 0.000 0.263 17 N C 1.167 176.674 175.510 -0.006 0.000 1.269 17 N CA 1.689 54.753 53.050 0.024 0.000 0.831 17 N CB 0.759 39.268 38.487 0.037 0.000 1.059 17 N HN 0.944 nan 8.380 nan 0.000 0.475 18 G N 0.909 109.694 108.800 -0.024 0.000 2.184 18 G HA2 -0.326 3.635 3.960 0.001 0.000 0.264 18 G HA3 -0.326 3.635 3.960 0.001 0.000 0.264 18 G C 0.197 175.064 174.900 -0.056 0.000 0.975 18 G CA 0.717 45.797 45.100 -0.033 0.000 0.642 18 G HN 0.672 nan 8.290 nan 0.000 0.536 19 K N 0.937 121.290 120.400 -0.079 0.000 2.274 19 K HA 0.579 4.900 4.320 0.001 0.000 0.262 19 K C 0.531 177.043 176.600 -0.148 0.000 0.961 19 K CA -0.086 56.150 56.287 -0.084 0.000 0.833 19 K CB 1.141 33.610 32.500 -0.051 0.000 1.102 19 K HN 0.140 nan 8.250 nan 0.000 0.436 20 S N 3.246 118.868 115.700 -0.130 0.000 2.552 20 S HA 0.019 4.489 4.470 0.001 0.000 0.289 20 S C -0.243 174.273 174.600 -0.140 0.000 1.304 20 S CA 0.069 58.165 58.200 -0.173 0.000 1.063 20 S CB 0.089 63.217 63.200 -0.121 0.000 0.848 20 S HN 0.798 nan 8.310 nan 0.000 0.499 21 N N 2.016 120.577 118.700 -0.231 0.000 3.506 21 N HA 0.528 5.269 4.740 0.001 0.000 0.331 21 N C -2.040 173.444 175.510 -0.044 0.000 1.631 21 N CA -0.565 52.493 53.050 0.014 0.000 0.786 21 N CB 0.730 39.183 38.487 -0.056 0.000 2.023 21 N HN 0.520 nan 8.380 nan 0.000 0.621 22 F N 0.950 121.053 119.950 0.255 0.000 2.557 22 F HA 0.458 4.986 4.527 0.000 0.000 0.316 22 F C -0.273 175.464 175.800 -0.106 0.000 1.141 22 F CA -0.718 57.362 58.000 0.133 0.000 0.922 22 F CB 1.598 40.598 39.000 0.000 0.000 1.194 22 F HN 0.205 nan 8.300 nan 0.000 0.443 23 L N 5.178 126.132 121.223 -0.449 0.000 2.265 23 L HA 0.525 4.865 4.340 0.001 0.000 0.288 23 L C -0.825 175.742 176.870 -0.505 0.000 1.058 23 L CA -0.103 54.118 54.840 -1.032 0.000 0.809 23 L CB 0.202 41.229 42.059 -1.720 0.000 1.179 23 L HN 0.448 nan 8.230 nan 0.000 0.429 24 N N 3.827 122.180 118.700 -0.577 0.000 2.361 24 N HA 0.416 5.157 4.740 0.001 0.000 0.302 24 N C -1.428 173.825 175.510 -0.427 0.000 1.074 24 N CA -0.329 52.415 53.050 -0.511 0.000 0.850 24 N CB 1.904 39.819 38.487 -0.954 0.000 1.228 24 N HN 0.640 nan 8.380 nan 0.000 0.491 25 c N 3.603 122.151 118.600 -0.086 0.000 2.407 25 c HA 0.402 4.973 4.570 0.001 0.000 0.328 25 c C -1.091 173.174 174.090 0.292 0.000 1.137 25 c CA -0.757 55.617 56.329 0.075 0.000 1.390 25 c CB -1.289 41.245 42.510 0.040 0.000 1.989 25 c HN 0.673 nan 8.230 nan 0.000 0.432 26 Y N 6.618 127.067 120.300 0.248 0.000 2.353 26 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 26 Y C -0.041 176.030 175.900 0.285 0.000 0.972 26 Y CA -0.574 57.720 58.100 0.323 0.000 1.157 26 Y CB 1.243 39.951 38.460 0.414 0.000 1.157 26 Y HN 0.670 nan 8.280 nan 0.000 0.495 27 V N 3.888 123.784 119.914 -0.030 0.000 2.417 27 V HA 0.934 5.054 4.120 0.001 0.000 0.291 27 V C -0.485 175.618 176.094 0.015 0.000 1.024 27 V CA -0.163 62.133 62.300 -0.008 0.000 0.861 27 V CB 0.761 32.589 31.823 0.009 0.000 0.985 27 V HN 0.831 nan 8.190 nan 0.000 0.436 28 S N 2.108 117.838 115.700 0.051 0.000 2.671 28 S HA 0.856 5.327 4.470 0.001 0.000 0.277 28 S C 0.731 175.434 174.600 0.171 0.000 1.165 28 S CA -0.046 58.190 58.200 0.060 0.000 0.822 28 S CB 1.134 64.200 63.200 -0.223 0.000 1.150 28 S HN 2.592 nan 8.310 nan 0.000 0.479 29 G N 0.272 109.103 108.800 0.052 0.000 2.168 29 G HA2 -0.215 3.745 3.960 0.001 0.000 0.257 29 G HA3 -0.215 3.745 3.960 0.001 0.000 0.257 29 G C -0.178 174.790 174.900 0.112 0.000 0.997 29 G CA 0.832 45.969 45.100 0.063 0.000 0.708 29 G HN 1.577 nan 8.290 nan 0.000 0.520 30 F N -1.136 118.866 119.950 0.086 0.000 2.450 30 F HA 0.908 5.435 4.527 0.000 0.000 0.328 30 F C 0.119 176.103 175.800 0.306 0.000 1.068 30 F CA -1.765 56.262 58.000 0.044 0.000 1.007 30 F CB 1.463 40.300 39.000 -0.272 0.000 1.251 30 F HN 0.188 nan 8.300 nan 0.000 0.492 31 H N 1.255 120.595 119.070 0.451 0.000 3.151 31 H HA 0.285 4.842 4.556 0.001 0.000 0.333 31 H C -3.064 172.557 175.328 0.489 0.000 1.093 31 H CA -1.432 54.905 56.048 0.481 0.000 1.342 31 H CB 2.922 32.835 29.762 0.253 0.000 1.983 31 H HN 0.508 nan 8.280 nan 0.000 0.503 32 P HA 0.009 nan 4.420 nan 0.000 0.275 32 P C 0.730 178.145 177.300 0.193 0.000 1.270 32 P CA -0.001 63.182 63.100 0.139 0.000 0.791 32 P CB 0.879 32.628 31.700 0.081 0.000 1.089 33 S N -2.110 113.424 115.700 -0.277 0.000 2.428 33 S HA -0.062 4.408 4.470 0.001 0.000 0.230 33 S C 0.578 175.163 174.600 -0.024 0.000 1.014 33 S CA 0.460 58.381 58.200 -0.465 0.000 0.957 33 S CB -0.954 61.544 63.200 -1.169 0.000 0.784 33 S HN 0.353 nan 8.310 nan 0.000 0.499 34 D N 1.668 122.041 120.400 -0.045 0.000 2.487 34 D HA 0.429 5.069 4.640 0.001 0.000 0.243 34 D C -0.443 175.856 176.300 -0.000 0.000 1.154 34 D CA 0.626 54.601 54.000 -0.043 0.000 0.876 34 D CB 0.572 41.324 40.800 -0.081 0.000 1.161 34 D HN 0.432 nan 8.370 nan 0.000 0.478 35 I N 1.034 121.575 120.570 -0.049 0.000 2.842 35 I HA 0.167 4.337 4.170 0.001 0.000 0.297 35 I C -1.382 174.651 176.117 -0.141 0.000 1.380 35 I CA -0.665 60.562 61.300 -0.123 0.000 1.018 35 I CB 2.167 39.939 38.000 -0.379 0.000 1.311 35 I HN 0.135 nan 8.210 nan 0.000 0.439 36 E N 5.927 126.024 120.200 -0.171 0.000 2.176 36 E HA 0.651 5.002 4.350 0.001 0.000 0.267 36 E C -1.925 174.499 176.600 -0.293 0.000 0.893 36 E CA -0.623 55.668 56.400 -0.181 0.000 0.761 36 E CB 2.010 31.636 29.700 -0.123 0.000 1.133 36 E HN 0.398 nan 8.360 nan 0.000 0.409 37 V N 4.677 124.325 119.914 -0.443 0.000 2.577 37 V HA 0.389 4.510 4.120 0.001 0.000 0.303 37 V C -0.812 175.021 176.094 -0.436 0.000 1.042 37 V CA -0.901 61.022 62.300 -0.629 0.000 0.872 37 V CB 2.011 32.990 31.823 -1.406 0.000 0.998 37 V HN 0.709 nan 8.190 nan 0.000 0.423 38 D N 4.041 124.284 120.400 -0.263 0.000 2.619 38 D HA 0.585 5.226 4.640 0.001 0.000 0.241 38 D C -0.843 175.396 176.300 -0.102 0.000 1.087 38 D CA -0.337 53.580 54.000 -0.137 0.000 0.851 38 D CB 3.060 43.808 40.800 -0.087 0.000 1.474 38 D HN 0.293 nan 8.370 nan 0.000 0.478 39 L N 1.855 123.045 121.223 -0.055 0.000 2.295 39 L HA 0.496 4.837 4.340 0.001 0.000 0.285 39 L C -0.334 176.540 176.870 0.007 0.000 1.035 39 L CA -0.676 54.144 54.840 -0.033 0.000 0.806 39 L CB 1.153 43.183 42.059 -0.048 0.000 1.214 39 L HN 0.122 nan 8.230 nan 0.000 0.426 40 L N 3.634 124.879 121.223 0.038 0.000 2.346 40 L HA 0.561 4.901 4.340 0.001 0.000 0.274 40 L C -0.354 176.552 176.870 0.061 0.000 1.007 40 L CA -0.706 54.158 54.840 0.039 0.000 0.818 40 L CB 2.122 44.188 42.059 0.012 0.000 1.284 40 L HN 0.504 nan 8.230 nan 0.000 0.424 41 K N 3.114 123.509 120.400 -0.009 0.000 2.507 41 K HA 0.273 4.594 4.320 0.001 0.000 0.253 41 K C -0.496 176.004 176.600 -0.167 0.000 0.969 41 K CA -0.436 55.740 56.287 -0.185 0.000 0.908 41 K CB 0.571 33.039 32.500 -0.053 0.000 1.127 41 K HN 0.665 nan 8.250 nan 0.000 0.437 42 N N 3.177 121.751 118.700 -0.209 0.000 2.740 42 N HA -0.209 4.531 4.740 0.001 0.000 0.248 42 N C 0.522 175.995 175.510 -0.062 0.000 1.062 42 N CA 1.446 54.426 53.050 -0.117 0.000 0.704 42 N CB -1.240 37.185 38.487 -0.103 0.000 0.968 42 N HN 1.110 nan 8.380 nan 0.000 0.547 43 G N -1.059 107.713 108.800 -0.047 0.000 2.205 43 G HA2 -0.326 3.634 3.960 0.001 0.000 0.261 43 G HA3 -0.326 3.634 3.960 0.001 0.000 0.261 43 G C -0.163 174.725 174.900 -0.020 0.000 0.980 43 G CA 0.701 45.786 45.100 -0.025 0.000 0.632 43 G HN 0.562 nan 8.290 nan 0.000 0.533 44 E N 0.265 120.451 120.200 -0.024 0.000 2.191 44 E HA 0.452 4.803 4.350 0.001 0.000 0.278 44 E C 0.464 177.062 176.600 -0.005 0.000 0.972 44 E CA -0.920 55.472 56.400 -0.014 0.000 0.804 44 E CB 1.269 30.962 29.700 -0.012 0.000 1.110 44 E HN 0.331 nan 8.360 nan 0.000 0.394 45 R N 3.536 124.034 120.500 -0.005 0.000 2.484 45 R HA 0.079 4.419 4.340 0.001 0.000 0.293 45 R C -0.373 175.932 176.300 0.008 0.000 1.023 45 R CA -0.068 56.031 56.100 -0.002 0.000 1.037 45 R CB 0.194 30.488 30.300 -0.009 0.000 0.951 45 R HN 0.508 nan 8.270 nan 0.000 0.418 46 I N 4.166 124.746 120.570 0.016 0.000 2.496 46 I HA -0.046 4.125 4.170 0.001 0.000 0.285 46 I C 1.522 177.646 176.117 0.011 0.000 1.080 46 I CA 0.183 61.498 61.300 0.024 0.000 1.404 46 I CB 1.449 39.470 38.000 0.035 0.000 1.403 46 I HN 0.820 nan 8.210 nan 0.000 0.539 47 E N 4.977 125.184 120.200 0.011 0.000 2.016 47 E HA -0.062 4.289 4.350 0.001 0.000 0.190 47 E C 0.353 176.954 176.600 0.001 0.000 0.985 47 E CA 0.767 57.171 56.400 0.006 0.000 0.802 47 E CB 0.374 30.078 29.700 0.006 0.000 0.762 47 E HN 0.333 nan 8.360 nan 0.000 0.448 48 K N 1.666 122.064 120.400 -0.004 0.000 2.110 48 K HA 0.159 4.479 4.320 0.001 0.000 0.260 48 K C -1.123 175.453 176.600 -0.041 0.000 1.126 48 K CA 0.050 56.327 56.287 -0.017 0.000 1.005 48 K CB 0.715 33.207 32.500 -0.013 0.000 1.336 48 K HN -0.021 nan 8.250 nan 0.000 0.369 49 V N 2.949 122.836 119.914 -0.044 0.000 2.525 49 V HA 0.241 4.361 4.120 0.001 0.000 0.299 49 V C 0.109 176.128 176.094 -0.125 0.000 1.034 49 V CA -0.870 61.383 62.300 -0.078 0.000 0.863 49 V CB 1.987 33.817 31.823 0.013 0.000 0.999 49 V HN 0.548 nan 8.190 nan 0.000 0.423 50 E N 3.814 123.782 120.200 -0.388 0.000 2.259 50 E HA 0.677 5.027 4.350 0.001 0.000 0.257 50 E C -1.063 175.201 176.600 -0.559 0.000 0.998 50 E CA -0.769 55.342 56.400 -0.482 0.000 0.866 50 E CB 1.922 31.253 29.700 -0.614 0.000 1.220 50 E HN 0.896 nan 8.360 nan 0.000 0.415 51 H N -2.092 116.718 119.070 -0.434 0.000 3.017 51 H HA 0.327 4.884 4.556 0.001 0.000 0.346 51 H C -0.865 174.435 175.328 -0.048 0.000 1.286 51 H CA -0.952 54.871 56.048 -0.376 0.000 1.120 51 H CB 0.810 29.962 29.762 -1.016 0.000 1.860 51 H HN 0.543 nan 8.280 nan 0.000 0.542 52 S N 0.793 116.560 115.700 0.112 0.000 2.617 52 S HA 0.111 4.581 4.470 0.001 0.000 0.259 52 S C -0.178 174.464 174.600 0.069 0.000 1.301 52 S CA -0.695 57.562 58.200 0.096 0.000 0.984 52 S CB 0.553 63.857 63.200 0.174 0.000 0.954 52 S HN 0.582 nan 8.310 nan 0.000 0.572 53 D N 0.840 121.266 120.400 0.043 0.000 2.304 53 D HA 0.228 4.868 4.640 0.001 0.000 0.250 53 D C 0.026 176.351 176.300 0.043 0.000 1.107 53 D CA -0.413 53.611 54.000 0.040 0.000 0.885 53 D CB 0.757 41.564 40.800 0.012 0.000 1.192 53 D HN 0.463 nan 8.370 nan 0.000 0.436 54 L N 2.146 123.404 121.223 0.059 0.000 2.601 54 L HA 0.047 4.388 4.340 0.001 0.000 0.277 54 L C 0.149 177.020 176.870 0.001 0.000 1.219 54 L CA 1.090 55.955 54.840 0.040 0.000 0.915 54 L CB 0.057 42.145 42.059 0.048 0.000 1.160 54 L HN 0.286 nan 8.230 nan 0.000 0.494 55 S N 3.730 119.334 115.700 -0.161 0.000 2.671 55 S HA 0.860 5.330 4.470 0.001 0.000 0.277 55 S C -1.129 173.242 174.600 -0.381 0.000 1.165 55 S CA -0.511 57.497 58.200 -0.319 0.000 0.822 55 S CB 0.871 63.783 63.200 -0.481 0.000 1.150 55 S HN 0.524 nan 8.310 nan 0.000 0.479 56 F N -0.431 119.347 119.950 -0.286 0.000 2.629 56 F HA 0.852 5.379 4.527 0.001 0.000 0.316 56 F C -0.073 175.751 175.800 0.040 0.000 1.081 56 F CA -0.935 56.927 58.000 -0.231 0.000 0.954 56 F CB 0.872 39.616 39.000 -0.426 0.000 1.337 56 F HN 0.387 nan 8.300 nan 0.000 0.474 57 S N 0.380 116.246 115.700 0.277 0.000 2.686 57 S HA 0.288 4.758 4.470 0.001 0.000 0.270 57 S C 0.913 175.486 174.600 -0.045 0.000 1.194 57 S CA -0.911 57.364 58.200 0.125 0.000 0.990 57 S CB 1.168 64.424 63.200 0.092 0.000 1.029 57 S HN 0.676 nan 8.310 nan 0.000 0.560 58 K N 0.949 121.256 120.400 -0.155 0.000 2.211 58 K HA -0.147 4.174 4.320 0.001 0.000 0.204 58 K C 0.776 177.072 176.600 -0.507 0.000 1.047 58 K CA 1.567 57.657 56.287 -0.329 0.000 0.935 58 K CB -0.327 32.042 32.500 -0.217 0.000 0.728 58 K HN 0.634 nan 8.250 nan 0.000 0.452 59 D N -1.437 118.794 120.400 -0.282 0.000 2.319 59 D HA -0.107 4.534 4.640 0.001 0.000 0.230 59 D C -0.123 176.135 176.300 -0.069 0.000 1.094 59 D CA -0.169 53.714 54.000 -0.195 0.000 0.856 59 D CB -0.501 40.273 40.800 -0.044 0.000 0.915 59 D HN 0.373 nan 8.370 nan 0.000 0.517 60 W N -0.011 121.267 121.300 -0.036 0.000 2.062 60 W HA -0.300 4.360 4.660 0.000 0.000 0.257 60 W C 0.434 176.753 176.519 -0.332 0.000 1.024 60 W CA 0.493 57.707 57.345 -0.218 0.000 0.471 60 W CB -2.444 26.838 29.460 -0.296 0.000 2.039 60 W HN 0.200 nan 8.180 nan 0.000 1.321 61 S N 0.696 116.387 115.700 -0.014 0.000 2.576 61 S HA 0.578 5.048 4.470 0.001 0.000 0.276 61 S C -0.142 174.283 174.600 -0.291 0.000 1.339 61 S CA -0.601 57.541 58.200 -0.097 0.000 1.039 61 S CB 0.865 64.064 63.200 -0.001 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.317 121.060 119.950 -0.345 0.000 2.370 62 F HA 0.587 5.115 4.527 0.000 0.000 0.319 62 F C 0.177 175.608 175.800 -0.615 0.000 1.129 62 F CA -0.572 57.091 58.000 -0.562 0.000 1.109 62 F CB 0.799 39.278 39.000 -0.869 0.000 1.262 62 F HN 0.769 nan 8.300 nan 0.000 0.534 63 Y N -0.528 119.724 120.300 -0.080 0.000 2.519 63 Y HA 0.805 5.355 4.550 0.000 0.000 0.336 63 Y C -2.145 173.893 175.900 0.230 0.000 1.089 63 Y CA -1.891 56.224 58.100 0.026 0.000 1.025 63 Y CB 0.929 39.398 38.460 0.016 0.000 1.318 63 Y HN 0.488 nan 8.280 nan 0.000 0.452 64 L N 3.894 125.405 121.223 0.480 0.000 2.466 64 L HA 0.580 4.920 4.340 0.001 0.000 0.258 64 L C -1.718 175.473 176.870 0.537 0.000 0.973 64 L CA -1.119 53.995 54.840 0.457 0.000 0.826 64 L CB 2.646 44.967 42.059 0.436 0.000 1.372 64 L HN 0.747 nan 8.230 nan 0.000 0.409 65 L N 1.906 123.418 121.223 0.482 0.000 2.319 65 L HA 0.555 4.896 4.340 0.001 0.000 0.281 65 L C -1.469 175.644 176.870 0.405 0.000 1.005 65 L CA 0.017 55.166 54.840 0.514 0.000 0.828 65 L CB 0.955 43.259 42.059 0.408 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.415 66 Y N 5.574 126.054 120.300 0.300 0.000 2.342 66 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 66 Y C -0.539 175.475 175.900 0.189 0.000 1.067 66 Y CA -0.176 58.039 58.100 0.193 0.000 1.128 66 Y CB 1.367 39.865 38.460 0.064 0.000 1.200 66 Y HN 0.601 nan 8.280 nan 0.000 0.464 67 Y N -0.802 119.563 120.300 0.108 0.000 2.609 67 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 67 Y C -0.921 175.007 175.900 0.047 0.000 1.129 67 Y CA -1.441 56.676 58.100 0.029 0.000 1.040 67 Y CB 1.822 40.298 38.460 0.027 0.000 1.310 67 Y HN 0.520 nan 8.280 nan 0.000 0.460 68 T N 0.779 115.387 114.554 0.090 0.000 2.957 68 T HA 0.357 4.708 4.350 0.001 0.000 0.336 68 T C -1.624 173.061 174.700 -0.025 0.000 1.462 68 T CA -0.682 61.424 62.100 0.010 0.000 1.073 68 T CB 1.179 70.000 68.868 -0.077 0.000 1.319 68 T HN 1.003 nan 8.240 nan 0.000 0.485 69 E N 3.153 123.274 120.200 -0.132 0.000 2.390 69 E HA 0.587 4.938 4.350 0.001 0.000 0.261 69 E C -0.564 175.980 176.600 -0.093 0.000 1.076 69 E CA -0.519 55.631 56.400 -0.416 0.000 0.905 69 E CB 0.509 29.916 29.700 -0.488 0.000 0.984 69 E HN 0.506 nan 8.360 nan 0.000 0.427 70 F N -1.226 118.473 119.950 -0.418 0.000 2.719 70 F HA 0.481 5.008 4.527 0.000 0.000 0.309 70 F C -1.723 173.922 175.800 -0.258 0.000 1.138 70 F CA -1.281 56.527 58.000 -0.321 0.000 0.943 70 F CB 1.218 39.917 39.000 -0.502 0.000 1.304 70 F HN 0.296 nan 8.300 nan 0.000 0.445 71 T N 3.818 118.106 114.554 -0.444 0.000 2.842 71 T HA 0.527 4.878 4.350 0.001 0.000 0.308 71 T C -2.775 171.691 174.700 -0.390 0.000 1.041 71 T CA -1.124 60.702 62.100 -0.458 0.000 0.964 71 T CB 1.244 70.006 68.868 -0.177 0.000 0.972 71 T HN 0.372 nan 8.240 nan 0.000 0.460 72 P HA 0.292 nan 4.420 nan 0.000 0.269 72 P C -0.070 177.282 177.300 0.088 0.000 1.217 72 P CA -0.071 62.975 63.100 -0.089 0.000 0.783 72 P CB 0.549 32.247 31.700 -0.004 0.000 0.898 73 T N -2.841 111.846 114.554 0.222 0.000 2.739 73 T HA 0.309 4.659 4.350 0.001 0.000 0.303 73 T C 0.576 175.364 174.700 0.148 0.000 1.389 73 T CA -0.549 61.637 62.100 0.144 0.000 1.001 73 T CB 1.382 70.322 68.868 0.119 0.000 1.436 73 T HN 0.219 nan 8.240 nan 0.000 0.500 74 E N 0.240 120.493 120.200 0.088 0.000 2.216 74 E HA 0.114 4.465 4.350 0.001 0.000 0.192 74 E C 1.633 178.269 176.600 0.059 0.000 0.988 74 E CA 1.233 57.671 56.400 0.063 0.000 0.834 74 E CB -0.026 29.697 29.700 0.037 0.000 0.772 74 E HN 0.620 nan 8.360 nan 0.000 0.479 75 K N 0.269 120.705 120.400 0.060 0.000 2.078 75 K HA 0.037 4.358 4.320 0.001 0.000 0.203 75 K C 0.057 176.680 176.600 0.038 0.000 1.043 75 K CA 0.505 56.816 56.287 0.040 0.000 0.960 75 K CB -0.072 32.444 32.500 0.027 0.000 0.761 75 K HN 0.083 nan 8.250 nan 0.000 0.448 76 D N 3.338 123.769 120.400 0.053 0.000 2.531 76 D HA -0.061 4.579 4.640 0.001 0.000 0.239 76 D C -0.105 176.180 176.300 -0.024 0.000 1.144 76 D CA 0.776 54.762 54.000 -0.024 0.000 0.869 76 D CB 0.541 41.349 40.800 0.013 0.000 1.160 76 D HN 0.292 nan 8.370 nan 0.000 0.484 77 E N 1.881 121.984 120.200 -0.162 0.000 2.179 77 E HA 0.452 4.802 4.350 0.001 0.000 0.275 77 E C -1.101 175.362 176.600 -0.228 0.000 0.945 77 E CA -0.792 55.578 56.400 -0.049 0.000 0.792 77 E CB 1.088 30.780 29.700 -0.014 0.000 1.125 77 E HN 0.282 nan 8.360 nan 0.000 0.397 78 Y N 1.033 121.499 120.300 0.277 0.000 2.524 78 Y HA 0.742 5.292 4.550 0.001 0.000 0.344 78 Y C 0.039 176.047 175.900 0.179 0.000 1.012 78 Y CA -0.600 57.618 58.100 0.196 0.000 1.068 78 Y CB 2.568 41.126 38.460 0.162 0.000 1.249 78 Y HN 0.864 nan 8.280 nan 0.000 0.468 79 A N 0.397 123.359 122.820 0.235 0.000 2.599 79 A HA 0.670 4.990 4.320 0.001 0.000 0.290 79 A C -1.951 175.677 177.584 0.073 0.000 1.101 79 A CA -0.740 51.389 52.037 0.154 0.000 0.674 79 A CB 1.073 20.135 19.000 0.103 0.000 1.277 79 A HN 0.811 nan 8.150 nan 0.000 0.419 80 c N 0.558 119.186 118.600 0.047 0.000 2.369 80 c HA 0.823 5.393 4.570 0.001 0.000 0.322 80 c C -0.004 174.067 174.090 -0.030 0.000 1.258 80 c CA -0.454 55.868 56.329 -0.011 0.000 1.487 80 c CB 0.412 42.916 42.510 -0.010 0.000 2.165 80 c HN 0.884 nan 8.230 nan 0.000 0.483 81 R N 4.681 125.141 120.500 -0.067 0.000 2.295 81 R HA 0.751 5.092 4.340 0.001 0.000 0.324 81 R C -1.555 174.672 176.300 -0.123 0.000 0.968 81 R CA -0.271 55.785 56.100 -0.072 0.000 0.837 81 R CB 1.086 31.350 30.300 -0.060 0.000 1.133 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.505 124.353 119.914 -0.110 0.000 2.540 82 V HA 0.404 4.524 4.120 0.001 0.000 0.302 82 V C -0.478 175.553 176.094 -0.105 0.000 1.035 82 V CA -0.894 61.317 62.300 -0.149 0.000 0.873 82 V CB 1.808 33.534 31.823 -0.161 0.000 0.992 82 V HN 0.859 nan 8.190 nan 0.000 0.428 83 N N 2.121 120.754 118.700 -0.111 0.000 2.258 83 N HA 0.535 5.275 4.740 0.001 0.000 0.299 83 N C -1.537 173.958 175.510 -0.025 0.000 1.047 83 N CA -0.549 52.465 53.050 -0.060 0.000 0.814 83 N CB 1.571 40.019 38.487 -0.065 0.000 1.413 83 N HN 0.918 nan 8.380 nan 0.000 0.478 84 H N 2.239 121.240 119.070 -0.115 0.000 3.016 84 H HA 0.104 4.661 4.556 0.001 0.000 0.362 84 H C 0.067 175.365 175.328 -0.050 0.000 1.233 84 H CA -0.563 55.419 56.048 -0.109 0.000 1.124 84 H CB 2.110 31.795 29.762 -0.129 0.000 1.850 84 H HN 0.367 nan 8.280 nan 0.000 0.549 85 V N 2.820 122.401 119.914 -0.556 0.000 2.688 85 V HA -0.212 3.909 4.120 0.001 0.000 0.256 85 V C 2.029 178.061 176.094 -0.104 0.000 1.084 85 V CA 2.976 65.098 62.300 -0.296 0.000 1.103 85 V CB -0.667 30.965 31.823 -0.318 0.000 0.688 85 V HN 0.901 nan 8.190 nan 0.000 0.480 86 T N -2.120 112.462 114.554 0.048 0.000 3.088 86 T HA 0.166 4.516 4.350 0.001 0.000 0.259 86 T C 0.581 175.346 174.700 0.110 0.000 1.122 86 T CA 0.205 62.403 62.100 0.163 0.000 1.095 86 T CB -0.357 68.703 68.868 0.319 0.000 0.930 86 T HN 0.374 nan 8.240 nan 0.000 0.508 87 L N 2.499 123.774 121.223 0.088 0.000 2.282 87 L HA 0.405 4.746 4.340 0.001 0.000 0.288 87 L C 1.611 178.492 176.870 0.018 0.000 1.033 87 L CA -0.689 54.180 54.840 0.049 0.000 0.807 87 L CB 1.695 43.780 42.059 0.044 0.000 1.209 87 L HN 0.183 nan 8.230 nan 0.000 0.423 88 S N 1.520 117.228 115.700 0.014 0.000 2.406 88 S HA -0.076 4.394 4.470 0.001 0.000 0.228 88 S C 0.581 175.180 174.600 -0.002 0.000 1.020 88 S CA 0.430 58.633 58.200 0.004 0.000 0.965 88 S CB 0.064 63.268 63.200 0.006 0.000 0.798 88 S HN 0.657 nan 8.310 nan 0.000 0.488 89 Q N 1.041 120.842 119.800 0.000 0.000 2.389 89 Q HA 0.582 4.922 4.340 0.001 0.000 0.277 89 Q C -3.226 172.769 176.000 -0.008 0.000 1.082 89 Q CA -2.215 53.584 55.803 -0.006 0.000 0.810 89 Q CB 1.872 30.608 28.738 -0.003 0.000 1.374 89 Q HN 0.011 nan 8.270 nan 0.000 0.422 90 P HA 0.026 nan 4.420 nan 0.000 0.264 90 P C -1.356 175.933 177.300 -0.019 0.000 1.183 90 P CA 0.125 63.210 63.100 -0.025 0.000 0.763 90 P CB 0.403 32.084 31.700 -0.032 0.000 0.807 91 K N 3.985 124.371 120.400 -0.023 0.000 2.211 91 K HA 0.335 4.656 4.320 0.001 0.000 0.275 91 K C -0.629 175.962 176.600 -0.015 0.000 1.024 91 K CA -0.503 55.776 56.287 -0.014 0.000 0.887 91 K CB 0.420 32.913 32.500 -0.011 0.000 1.084 91 K HN 0.320 nan 8.250 nan 0.000 0.463 92 I N 5.094 125.663 120.570 -0.001 0.000 2.354 92 I HA 0.262 4.432 4.170 0.001 0.000 0.292 92 I C -0.481 175.651 176.117 0.026 0.000 0.989 92 I CA -0.880 60.424 61.300 0.007 0.000 1.188 92 I CB 1.447 39.453 38.000 0.010 0.000 1.342 92 I HN 0.315 nan 8.210 nan 0.000 0.457 93 V N 6.873 126.811 119.914 0.040 0.000 2.443 93 V HA 0.324 4.444 4.120 0.001 0.000 0.293 93 V C 0.222 176.379 176.094 0.105 0.000 1.021 93 V CA -1.023 61.318 62.300 0.069 0.000 0.848 93 V CB 1.780 33.649 31.823 0.077 0.000 0.998 93 V HN 0.631 nan 8.190 nan 0.000 0.424 94 K N 3.048 123.515 120.400 0.112 0.000 2.237 94 K HA 0.222 4.543 4.320 0.001 0.000 0.270 94 K C -0.524 176.218 176.600 0.237 0.000 1.015 94 K CA -0.466 55.915 56.287 0.156 0.000 0.949 94 K CB 1.242 33.806 32.500 0.107 0.000 0.976 94 K HN 0.663 nan 8.250 nan 0.000 0.472 95 W N 3.834 125.196 121.300 0.104 0.000 2.304 95 W HA 0.061 4.722 4.660 0.001 0.000 0.313 95 W C -0.591 176.005 176.519 0.128 0.000 1.323 95 W CA -0.182 57.236 57.345 0.123 0.000 1.223 95 W CB 0.456 30.003 29.460 0.146 0.000 1.237 95 W HN 0.427 nan 8.180 nan 0.000 0.535 96 D N 6.004 126.238 120.400 -0.278 0.000 2.462 96 D HA 0.136 4.776 4.640 0.001 0.000 0.245 96 D C 1.363 177.309 176.300 -0.591 0.000 1.122 96 D CA -0.537 53.220 54.000 -0.405 0.000 0.864 96 D CB 1.036 41.763 40.800 -0.121 0.000 1.098 96 D HN 0.678 nan 8.370 nan 0.000 0.541 97 R N 2.028 121.974 120.500 -0.924 0.000 2.371 97 R HA -0.078 4.262 4.340 0.001 0.000 0.226 97 R C -0.247 175.985 176.300 -0.113 0.000 1.132 97 R CA 0.956 56.744 56.100 -0.520 0.000 1.027 97 R CB 0.077 30.085 30.300 -0.486 0.000 0.848 97 R HN 0.147 nan 8.270 nan 0.000 0.479 98 D N -0.197 120.135 120.400 -0.114 0.000 2.402 98 D HA 0.184 4.825 4.640 0.001 0.000 0.216 98 D C 0.126 176.430 176.300 0.007 0.000 1.128 98 D CA 0.259 54.242 54.000 -0.029 0.000 0.833 98 D CB 0.460 41.235 40.800 -0.041 0.000 0.971 98 D HN 0.161 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.341 55.300 0.069 0.000 0.988 99 M CB 0.000 32.641 32.600 0.068 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411