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 2ak4_1_L 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 0.000 176.147 176.117 0.050 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.007 38.000 0.011 0.000 1.214 2 Q N 1.301 121.159 119.800 0.096 0.000 2.331 2 Q HA 0.613 4.952 4.340 -0.002 0.000 0.267 2 Q C -1.085 175.027 176.000 0.187 0.000 1.006 2 Q CA -0.687 55.224 55.803 0.179 0.000 0.818 2 Q CB 3.059 31.896 28.738 0.165 0.000 1.276 2 Q HN 0.356 nan 8.270 nan 0.000 0.450 3 R N 0.839 121.490 120.500 0.253 0.000 2.445 3 R HA 0.382 4.721 4.340 -0.002 0.000 0.308 3 R C -0.351 176.059 176.300 0.183 0.000 0.961 3 R CA -0.426 55.791 56.100 0.195 0.000 0.862 3 R CB 1.972 32.377 30.300 0.175 0.000 1.144 3 R HN 0.375 nan 8.270 nan 0.000 0.447 4 T N 4.031 118.651 114.554 0.111 0.000 2.897 4 T HA 0.303 4.652 4.350 -0.002 0.000 0.294 4 T C -2.168 172.534 174.700 0.003 0.000 1.004 4 T CA -1.866 60.254 62.100 0.032 0.000 1.106 4 T CB 0.727 69.629 68.868 0.056 0.000 0.949 4 T HN 0.330 nan 8.240 nan 0.000 0.520 5 P HA 0.220 nan 4.420 nan 0.000 0.271 5 P C -0.790 176.513 177.300 0.005 0.000 1.216 5 P CA -0.427 62.659 63.100 -0.023 0.000 0.771 5 P CB 0.438 31.962 31.700 -0.293 0.000 0.864 6 K N 2.901 123.330 120.400 0.050 0.000 2.218 6 K HA 0.430 4.749 4.320 -0.002 0.000 0.276 6 K C 0.327 176.944 176.600 0.029 0.000 1.022 6 K CA -0.519 55.790 56.287 0.038 0.000 0.946 6 K CB 0.427 32.954 32.500 0.046 0.000 1.000 6 K HN 0.404 nan 8.250 nan 0.000 0.468 7 I N 2.104 122.705 120.570 0.050 0.000 2.436 7 I HA 0.378 4.547 4.170 -0.002 0.000 0.289 7 I C -0.094 176.114 176.117 0.151 0.000 1.010 7 I CA -0.781 60.566 61.300 0.079 0.000 1.098 7 I CB 1.521 39.550 38.000 0.048 0.000 1.266 7 I HN 0.607 nan 8.210 nan 0.000 0.434 8 Q N 4.474 124.427 119.800 0.255 0.000 2.337 8 Q HA 0.646 4.985 4.340 -0.002 0.000 0.270 8 Q C -1.214 175.063 176.000 0.462 0.000 1.043 8 Q CA -0.763 55.248 55.803 0.348 0.000 0.794 8 Q CB 3.557 32.515 28.738 0.366 0.000 1.281 8 Q HN 0.457 nan 8.270 nan 0.000 0.446 9 V N 3.905 124.069 119.914 0.417 0.000 2.409 9 V HA 0.603 4.722 4.120 -0.002 0.000 0.291 9 V C -0.972 175.454 176.094 0.554 0.000 1.020 9 V CA -0.667 61.845 62.300 0.352 0.000 0.848 9 V CB 0.238 32.222 31.823 0.267 0.000 0.990 9 V HN 0.753 nan 8.190 nan 0.000 0.430 10 Y N 1.724 122.151 120.300 0.212 0.000 2.750 10 Y HA 0.799 5.348 4.550 -0.002 0.000 0.335 10 Y C -0.349 175.592 175.900 0.070 0.000 1.252 10 Y CA -1.264 57.012 58.100 0.294 0.000 1.064 10 Y CB 1.009 39.597 38.460 0.214 0.000 1.321 10 Y HN 0.547 nan 8.280 nan 0.000 0.451 11 S N 0.481 116.366 115.700 0.310 0.000 2.638 11 S HA 0.474 4.944 4.470 -0.002 0.000 0.298 11 S C 0.660 175.377 174.600 0.194 0.000 1.111 11 S CA -0.631 57.650 58.200 0.134 0.000 1.027 11 S CB 2.281 65.674 63.200 0.323 0.000 1.064 11 S HN 1.009 nan 8.310 nan 0.000 0.525 12 R N 0.431 120.988 120.500 0.095 0.000 2.081 12 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 12 R C 0.091 176.251 176.300 -0.233 0.000 1.131 12 R CA 1.266 57.319 56.100 -0.078 0.000 0.960 12 R CB -0.142 30.063 30.300 -0.158 0.000 0.856 12 R HN 0.760 nan 8.270 nan 0.000 0.436 13 H N -0.779 118.392 119.070 0.169 0.000 2.731 13 H HA 0.333 4.888 4.556 -0.002 0.000 0.368 13 H C -2.362 173.066 175.328 0.167 0.000 1.168 13 H CA -2.703 53.427 56.048 0.136 0.000 1.181 13 H CB 1.432 31.255 29.762 0.103 0.000 1.743 13 H HN -0.011 nan 8.280 nan 0.000 0.547 14 P HA -0.008 nan 4.420 nan 0.000 0.261 14 P C -0.491 176.939 177.300 0.217 0.000 1.183 14 P CA 0.102 63.330 63.100 0.214 0.000 0.761 14 P CB 0.161 31.949 31.700 0.146 0.000 0.785 15 A N 3.605 126.585 122.820 0.266 0.000 2.540 15 A HA 0.106 4.425 4.320 -0.002 0.000 0.239 15 A C 0.305 177.976 177.584 0.145 0.000 1.061 15 A CA 0.442 52.643 52.037 0.273 0.000 0.758 15 A CB -0.311 18.955 19.000 0.443 0.000 0.991 15 A HN 0.586 nan 8.150 nan 0.000 0.502 16 E N 1.928 122.180 120.200 0.087 0.000 2.302 16 E HA 0.147 4.496 4.350 -0.002 0.000 0.263 16 E C -1.146 175.461 176.600 0.013 0.000 0.897 16 E CA -0.765 55.660 56.400 0.041 0.000 0.809 16 E CB 0.697 30.407 29.700 0.017 0.000 1.270 16 E HN 0.762 nan 8.360 nan 0.000 0.410 17 N N 1.986 120.704 118.700 0.030 0.000 2.414 17 N HA 0.056 4.795 4.740 -0.002 0.000 0.268 17 N C 0.887 176.394 175.510 -0.006 0.000 1.286 17 N CA 1.534 54.598 53.050 0.022 0.000 0.896 17 N CB 1.082 39.594 38.487 0.041 0.000 1.093 17 N HN 0.910 nan 8.380 nan 0.000 0.480 18 G N 0.948 109.731 108.800 -0.030 0.000 2.195 18 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.224 18 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.224 18 G C 0.078 174.942 174.900 -0.061 0.000 0.990 18 G CA -0.055 45.023 45.100 -0.037 0.000 0.639 18 G HN 0.493 nan 8.290 nan 0.000 0.514 19 K N 1.011 121.362 120.400 -0.082 0.000 2.164 19 K HA 0.700 5.019 4.320 -0.002 0.000 0.258 19 K C 0.317 176.825 176.600 -0.153 0.000 0.951 19 K CA -0.175 56.057 56.287 -0.092 0.000 0.844 19 K CB 1.680 34.141 32.500 -0.065 0.000 1.099 19 K HN 0.135 nan 8.250 nan 0.000 0.435 20 S N 2.446 118.068 115.700 -0.129 0.000 2.533 20 S HA 0.216 4.686 4.470 -0.002 0.000 0.282 20 S C -0.266 174.256 174.600 -0.130 0.000 1.304 20 S CA -0.145 57.958 58.200 -0.161 0.000 1.063 20 S CB -0.055 63.081 63.200 -0.106 0.000 0.881 20 S HN 0.593 nan 8.310 nan 0.000 0.493 21 N N 1.958 120.533 118.700 -0.209 0.000 3.316 21 N HA 0.518 5.257 4.740 -0.002 0.000 0.300 21 N C -2.028 173.515 175.510 0.056 0.000 1.567 21 N CA -0.562 52.489 53.050 0.002 0.000 0.821 21 N CB 0.894 39.320 38.487 -0.103 0.000 1.748 21 N HN 0.492 nan 8.380 nan 0.000 0.603 22 F N 0.836 120.932 119.950 0.244 0.000 2.529 22 F HA 0.491 5.017 4.527 -0.002 0.000 0.320 22 F C -0.121 175.670 175.800 -0.014 0.000 1.118 22 F CA -0.744 57.360 58.000 0.173 0.000 0.915 22 F CB 1.609 40.634 39.000 0.041 0.000 1.161 22 F HN 0.207 nan 8.300 nan 0.000 0.445 23 L N 4.953 125.992 121.223 -0.308 0.000 2.275 23 L HA 0.521 4.860 4.340 -0.002 0.000 0.288 23 L C -0.882 175.741 176.870 -0.411 0.000 1.046 23 L CA -0.147 54.189 54.840 -0.839 0.000 0.805 23 L CB 0.274 41.345 42.059 -1.648 0.000 1.193 23 L HN 0.452 nan 8.230 nan 0.000 0.426 24 N N 3.595 121.998 118.700 -0.496 0.000 2.361 24 N HA 0.452 5.191 4.740 -0.002 0.000 0.302 24 N C -1.427 173.857 175.510 -0.378 0.000 1.074 24 N CA -0.355 52.421 53.050 -0.457 0.000 0.850 24 N CB 1.880 39.801 38.487 -0.942 0.000 1.228 24 N HN 0.626 nan 8.380 nan 0.000 0.491 25 c N 3.366 121.925 118.600 -0.067 0.000 2.407 25 c HA 0.392 4.961 4.570 -0.002 0.000 0.328 25 c C -1.111 173.166 174.090 0.311 0.000 1.137 25 c CA -0.779 55.606 56.329 0.093 0.000 1.390 25 c CB -1.267 41.276 42.510 0.056 0.000 1.989 25 c HN 0.664 nan 8.230 nan 0.000 0.432 26 Y N 6.544 126.999 120.300 0.258 0.000 2.383 26 Y HA 0.553 5.102 4.550 -0.001 0.000 0.344 26 Y C 0.047 176.115 175.900 0.279 0.000 0.986 26 Y CA -0.466 57.830 58.100 0.328 0.000 1.175 26 Y CB 1.159 39.869 38.460 0.416 0.000 1.152 26 Y HN 0.667 nan 8.280 nan 0.000 0.511 27 V N 3.747 123.696 119.914 0.058 0.000 2.459 27 V HA 0.931 5.050 4.120 -0.002 0.000 0.295 27 V C -0.498 175.625 176.094 0.049 0.000 1.029 27 V CA -0.297 62.010 62.300 0.012 0.000 0.874 27 V CB 0.846 32.662 31.823 -0.011 0.000 0.985 27 V HN 0.821 nan 8.190 nan 0.000 0.438 28 S N 1.930 117.668 115.700 0.063 0.000 2.625 28 S HA 0.852 5.321 4.470 -0.002 0.000 0.271 28 S C 0.579 175.300 174.600 0.201 0.000 1.161 28 S CA 0.056 58.301 58.200 0.076 0.000 0.820 28 S CB 1.238 64.255 63.200 -0.305 0.000 1.137 28 S HN 2.632 nan 8.310 nan 0.000 0.470 29 G N 0.272 109.134 108.800 0.104 0.000 2.148 29 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.254 29 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.254 29 G C -0.209 174.781 174.900 0.151 0.000 0.981 29 G CA 0.559 45.718 45.100 0.098 0.000 0.670 29 G HN 1.694 nan 8.290 nan 0.000 0.528 30 F N -0.792 119.212 119.950 0.091 0.000 2.483 30 F HA 0.917 5.443 4.527 -0.002 0.000 0.329 30 F C 0.045 176.028 175.800 0.305 0.000 1.064 30 F CA -1.647 56.387 58.000 0.055 0.000 0.986 30 F CB 1.531 40.388 39.000 -0.238 0.000 1.218 30 F HN 0.182 nan 8.300 nan 0.000 0.484 31 H N 1.334 120.650 119.070 0.410 0.000 3.129 31 H HA 0.301 4.856 4.556 -0.002 0.000 0.342 31 H C -3.037 172.569 175.328 0.463 0.000 1.092 31 H CA -1.399 54.908 56.048 0.430 0.000 1.310 31 H CB 3.016 32.913 29.762 0.226 0.000 1.932 31 H HN 0.498 nan 8.280 nan 0.000 0.507 32 P HA 0.044 nan 4.420 nan 0.000 0.286 32 P C 0.689 178.079 177.300 0.150 0.000 1.293 32 P CA -0.080 63.065 63.100 0.074 0.000 0.770 32 P CB 0.875 32.612 31.700 0.061 0.000 1.206 33 S N -2.387 113.171 115.700 -0.237 0.000 2.436 33 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 33 S C 0.485 175.077 174.600 -0.012 0.000 1.014 33 S CA 0.358 58.273 58.200 -0.475 0.000 0.950 33 S CB -1.002 61.494 63.200 -1.174 0.000 0.784 33 S HN 0.315 nan 8.310 nan 0.000 0.504 34 D N 1.627 122.006 120.400 -0.036 0.000 2.434 34 D HA 0.459 5.098 4.640 -0.002 0.000 0.252 34 D C -0.618 175.687 176.300 0.008 0.000 1.185 34 D CA 0.594 54.573 54.000 -0.035 0.000 0.886 34 D CB 0.512 41.262 40.800 -0.083 0.000 1.148 34 D HN 0.428 nan 8.370 nan 0.000 0.483 35 I N 1.233 121.787 120.570 -0.026 0.000 2.722 35 I HA 0.151 4.320 4.170 -0.002 0.000 0.292 35 I C -1.033 175.004 176.117 -0.134 0.000 1.267 35 I CA -0.643 60.602 61.300 -0.091 0.000 1.036 35 I CB 1.647 39.463 38.000 -0.307 0.000 1.281 35 I HN 0.105 nan 8.210 nan 0.000 0.423 36 E N 6.223 126.329 120.200 -0.156 0.000 2.115 36 E HA 0.482 4.831 4.350 -0.002 0.000 0.282 36 E C -1.386 175.044 176.600 -0.284 0.000 0.987 36 E CA -0.540 55.752 56.400 -0.180 0.000 0.797 36 E CB 2.079 31.703 29.700 -0.127 0.000 1.086 36 E HN 0.281 nan 8.360 nan 0.000 0.397 37 V N 4.201 123.847 119.914 -0.447 0.000 2.531 37 V HA 0.300 4.419 4.120 -0.002 0.000 0.301 37 V C -0.503 175.301 176.094 -0.485 0.000 1.034 37 V CA -0.860 61.059 62.300 -0.635 0.000 0.865 37 V CB 1.953 32.978 31.823 -1.331 0.000 0.995 37 V HN 0.621 nan 8.190 nan 0.000 0.424 38 D N 3.857 124.082 120.400 -0.290 0.000 2.457 38 D HA 0.601 5.240 4.640 -0.002 0.000 0.240 38 D C -0.744 175.482 176.300 -0.123 0.000 1.041 38 D CA -0.325 53.574 54.000 -0.167 0.000 0.861 38 D CB 2.930 43.666 40.800 -0.106 0.000 1.394 38 D HN 0.298 nan 8.370 nan 0.000 0.473 39 L N 1.756 122.935 121.223 -0.073 0.000 2.295 39 L HA 0.483 4.822 4.340 -0.002 0.000 0.285 39 L C -0.357 176.507 176.870 -0.010 0.000 1.035 39 L CA -0.690 54.123 54.840 -0.044 0.000 0.806 39 L CB 1.096 43.122 42.059 -0.055 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.740 124.972 121.223 0.016 0.000 2.334 40 L HA 0.568 4.907 4.340 -0.002 0.000 0.276 40 L C -0.340 176.544 176.870 0.023 0.000 1.014 40 L CA -0.652 54.196 54.840 0.013 0.000 0.815 40 L CB 1.944 44.002 42.059 -0.002 0.000 1.268 40 L HN 0.502 nan 8.230 nan 0.000 0.428 41 K N 2.962 123.337 120.400 -0.043 0.000 2.413 41 K HA 0.288 4.607 4.320 -0.002 0.000 0.257 41 K C -0.406 176.089 176.600 -0.175 0.000 0.946 41 K CA -0.531 55.626 56.287 -0.217 0.000 0.823 41 K CB 0.800 33.215 32.500 -0.142 0.000 1.109 41 K HN 0.652 nan 8.250 nan 0.000 0.427 42 N N 3.203 121.776 118.700 -0.213 0.000 2.716 42 N HA -0.230 4.509 4.740 -0.002 0.000 0.250 42 N C 0.524 175.995 175.510 -0.064 0.000 1.033 42 N CA 1.543 54.523 53.050 -0.117 0.000 0.727 42 N CB -1.312 37.114 38.487 -0.102 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -0.932 107.837 108.800 -0.051 0.000 2.179 43 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 43 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 43 G C -0.208 174.676 174.900 -0.027 0.000 0.977 43 G CA 0.648 45.730 45.100 -0.029 0.000 0.641 43 G HN 0.655 nan 8.290 nan 0.000 0.533 44 E N 0.029 120.209 120.200 -0.034 0.000 2.183 44 E HA 0.528 4.877 4.350 -0.002 0.000 0.271 44 E C 0.445 177.034 176.600 -0.018 0.000 0.919 44 E CA -1.091 55.295 56.400 -0.025 0.000 0.781 44 E CB 0.835 30.521 29.700 -0.024 0.000 1.140 44 E HN 0.292 nan 8.360 nan 0.000 0.402 45 R N 4.670 125.161 120.500 -0.015 0.000 2.449 45 R HA 0.128 4.467 4.340 -0.002 0.000 0.296 45 R C -0.325 175.973 176.300 -0.003 0.000 1.047 45 R CA -0.088 56.004 56.100 -0.013 0.000 1.018 45 R CB 0.230 30.519 30.300 -0.019 0.000 0.962 45 R HN 0.505 nan 8.270 nan 0.000 0.428 46 I N 3.475 124.048 120.570 0.004 0.000 2.441 46 I HA 0.152 4.321 4.170 -0.002 0.000 0.287 46 I C 1.109 177.230 176.117 0.007 0.000 1.049 46 I CA 0.142 61.451 61.300 0.015 0.000 1.381 46 I CB 1.356 39.373 38.000 0.028 0.000 1.409 46 I HN 0.710 nan 8.210 nan 0.000 0.523 47 E N 3.452 123.658 120.200 0.009 0.000 2.280 47 E HA 0.352 4.701 4.350 -0.002 0.000 0.261 47 E C 0.360 176.963 176.600 0.005 0.000 1.088 47 E CA -0.802 55.602 56.400 0.007 0.000 0.915 47 E CB 0.699 nan 29.700 nan 0.000 1.141 47 E HN 0.450 nan 8.360 nan 0.000 0.433 48 K N -1.624 118.778 120.400 0.004 0.000 3.244 48 K HA -0.082 4.237 4.320 -0.002 0.000 0.270 48 K C -0.269 176.319 176.600 -0.021 0.000 1.016 48 K CA 0.687 56.971 56.287 -0.005 0.000 0.754 48 K CB -2.963 29.536 32.500 -0.001 0.000 1.326 48 K HN 0.885 nan 8.250 nan 0.000 0.465 49 V N 0.792 120.697 119.914 -0.015 0.000 2.394 49 V HA 0.335 4.454 4.120 -0.002 0.000 0.282 49 V C 0.803 176.847 176.094 -0.084 0.000 1.031 49 V CA -0.631 61.647 62.300 -0.037 0.000 0.881 49 V CB 1.639 33.485 31.823 0.037 0.000 0.982 49 V HN 0.509 nan 8.190 nan 0.000 0.451 50 E N 3.965 123.966 120.200 -0.332 0.000 2.232 50 E HA 0.560 4.909 4.350 -0.002 0.000 0.265 50 E C -0.904 175.315 176.600 -0.635 0.000 1.001 50 E CA -0.686 55.416 56.400 -0.497 0.000 0.870 50 E CB 1.594 30.904 29.700 -0.651 0.000 1.175 50 E HN 0.883 nan 8.360 nan 0.000 0.407 51 H N -1.674 117.074 119.070 -0.536 0.000 2.928 51 H HA 0.401 4.956 4.556 -0.002 0.000 0.371 51 H C -0.695 174.565 175.328 -0.114 0.000 1.186 51 H CA -1.084 54.668 56.048 -0.494 0.000 1.134 51 H CB 0.970 30.087 29.762 -1.075 0.000 1.824 51 H HN 0.514 nan 8.280 nan 0.000 0.554 52 S N 0.963 116.716 115.700 0.088 0.000 2.608 52 S HA 0.079 4.548 4.470 -0.002 0.000 0.261 52 S C -0.162 174.460 174.600 0.036 0.000 1.314 52 S CA -0.760 57.495 58.200 0.092 0.000 0.992 52 S CB 0.511 63.814 63.200 0.171 0.000 0.935 52 S HN 0.596 nan 8.310 nan 0.000 0.564 53 D N 0.817 121.229 120.400 0.020 0.000 2.389 53 D HA 0.169 4.808 4.640 -0.002 0.000 0.247 53 D C 0.052 176.372 176.300 0.034 0.000 1.128 53 D CA -0.317 53.694 54.000 0.019 0.000 0.884 53 D CB 0.523 41.324 40.800 0.001 0.000 1.194 53 D HN 0.492 nan 8.370 nan 0.000 0.441 54 L N 2.056 123.311 121.223 0.054 0.000 2.584 54 L HA 0.064 4.403 4.340 -0.002 0.000 0.272 54 L C 0.229 177.112 176.870 0.021 0.000 1.195 54 L CA 0.997 55.866 54.840 0.049 0.000 0.920 54 L CB 0.194 42.281 42.059 0.048 0.000 1.173 54 L HN 0.265 nan 8.230 nan 0.000 0.489 55 S N 3.974 119.581 115.700 -0.154 0.000 2.806 55 S HA 0.890 5.359 4.470 -0.002 0.000 0.306 55 S C -1.100 173.311 174.600 -0.315 0.000 1.167 55 S CA -0.465 57.554 58.200 -0.301 0.000 0.847 55 S CB 0.959 63.870 63.200 -0.482 0.000 1.216 55 S HN 0.533 nan 8.310 nan 0.000 0.532 56 F N -0.767 119.004 119.950 -0.299 0.000 2.668 56 F HA 0.798 5.324 4.527 -0.001 0.000 0.309 56 F C -0.303 175.526 175.800 0.047 0.000 1.117 56 F CA -0.928 56.947 58.000 -0.209 0.000 0.951 56 F CB 0.900 39.628 39.000 -0.454 0.000 1.323 56 F HN 0.383 nan 8.300 nan 0.000 0.451 57 S N 0.733 116.602 115.700 0.282 0.000 2.686 57 S HA 0.285 4.754 4.470 -0.002 0.000 0.270 57 S C 0.958 175.525 174.600 -0.054 0.000 1.194 57 S CA -0.870 57.399 58.200 0.116 0.000 0.990 57 S CB 1.193 64.443 63.200 0.082 0.000 1.029 57 S HN 0.715 nan 8.310 nan 0.000 0.560 58 K N 0.844 121.147 120.400 -0.161 0.000 2.152 58 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 58 K C 0.784 177.075 176.600 -0.515 0.000 1.048 58 K CA 1.706 57.794 56.287 -0.332 0.000 0.933 58 K CB -0.343 32.026 32.500 -0.217 0.000 0.721 58 K HN 0.651 nan 8.250 nan 0.000 0.447 59 D N -1.718 118.508 120.400 -0.290 0.000 2.325 59 D HA -0.090 4.549 4.640 -0.002 0.000 0.234 59 D C -0.240 176.020 176.300 -0.068 0.000 1.122 59 D CA -0.173 53.706 54.000 -0.201 0.000 0.850 59 D CB -0.488 40.286 40.800 -0.044 0.000 0.921 59 D HN 0.372 nan 8.370 nan 0.000 0.513 60 W N -0.259 121.022 121.300 -0.031 0.000 2.062 60 W HA -0.303 4.357 4.660 -0.001 0.000 0.257 60 W C 0.366 176.698 176.519 -0.312 0.000 1.024 60 W CA 0.465 57.680 57.345 -0.216 0.000 0.471 60 W CB -2.494 26.779 29.460 -0.311 0.000 2.039 60 W HN 0.218 nan 8.180 nan 0.000 1.321 61 S N 0.730 116.435 115.700 0.008 0.000 2.564 61 S HA 0.572 5.041 4.470 -0.002 0.000 0.278 61 S C -0.148 174.333 174.600 -0.199 0.000 1.333 61 S CA -0.612 57.561 58.200 -0.046 0.000 1.048 61 S CB 0.825 64.044 63.200 0.032 0.000 0.900 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 1.913 121.664 119.950 -0.331 0.000 2.370 62 F HA 0.556 5.082 4.527 -0.001 0.000 0.324 62 F C 0.281 175.732 175.800 -0.583 0.000 1.116 62 F CA -0.466 57.201 58.000 -0.555 0.000 1.123 62 F CB 0.796 39.254 39.000 -0.902 0.000 1.238 62 F HN 0.768 nan 8.300 nan 0.000 0.536 63 Y N -0.506 119.774 120.300 -0.033 0.000 2.571 63 Y HA 0.838 5.388 4.550 -0.001 0.000 0.341 63 Y C -2.046 174.029 175.900 0.293 0.000 1.076 63 Y CA -1.861 56.299 58.100 0.099 0.000 1.029 63 Y CB 1.222 39.718 38.460 0.061 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.461 64 L N 3.302 124.851 121.223 0.543 0.000 2.472 64 L HA 0.482 4.821 4.340 -0.002 0.000 0.260 64 L C -1.696 175.511 176.870 0.563 0.000 0.963 64 L CA -0.995 54.129 54.840 0.474 0.000 0.829 64 L CB 2.612 44.927 42.059 0.426 0.000 1.348 64 L HN 0.756 nan 8.230 nan 0.000 0.408 65 L N 2.399 123.909 121.223 0.478 0.000 2.287 65 L HA 0.516 4.855 4.340 -0.002 0.000 0.287 65 L C -1.343 175.730 176.870 0.338 0.000 1.022 65 L CA 0.128 55.253 54.840 0.476 0.000 0.814 65 L CB 0.772 43.054 42.059 0.372 0.000 1.217 65 L HN 0.278 nan 8.230 nan 0.000 0.420 66 Y N 5.602 126.070 120.300 0.280 0.000 2.330 66 Y HA 0.573 5.121 4.550 -0.002 0.000 0.336 66 Y C -0.617 175.382 175.900 0.164 0.000 1.036 66 Y CA -0.091 58.107 58.100 0.163 0.000 1.125 66 Y CB 1.278 39.770 38.460 0.052 0.000 1.194 66 Y HN 0.590 nan 8.280 nan 0.000 0.469 67 Y N -0.466 119.912 120.300 0.132 0.000 2.571 67 Y HA 0.797 5.346 4.550 -0.001 0.000 0.341 67 Y C -0.988 174.974 175.900 0.104 0.000 1.076 67 Y CA -1.272 56.872 58.100 0.074 0.000 1.029 67 Y CB 1.895 40.398 38.460 0.072 0.000 1.308 67 Y HN 0.484 nan 8.280 nan 0.000 0.461 68 T N 1.519 116.184 114.554 0.185 0.000 2.932 68 T HA 0.328 4.677 4.350 -0.002 0.000 0.318 68 T C -1.614 173.066 174.700 -0.033 0.000 1.265 68 T CA -0.816 61.325 62.100 0.069 0.000 1.036 68 T CB 1.243 70.080 68.868 -0.052 0.000 1.209 68 T HN 0.906 nan 8.240 nan 0.000 0.484 69 E N 3.574 123.624 120.200 -0.250 0.000 2.331 69 E HA 0.606 4.955 4.350 -0.002 0.000 0.272 69 E C -0.777 175.745 176.600 -0.130 0.000 1.036 69 E CA -0.635 55.408 56.400 -0.595 0.000 0.864 69 E CB 0.768 29.853 29.700 -1.025 0.000 1.035 69 E HN 0.439 nan 8.360 nan 0.000 0.408 70 F N -0.962 118.746 119.950 -0.402 0.000 2.686 70 F HA 0.535 5.061 4.527 -0.001 0.000 0.311 70 F C -1.562 174.109 175.800 -0.214 0.000 1.128 70 F CA -1.421 56.413 58.000 -0.277 0.000 0.946 70 F CB 1.423 40.189 39.000 -0.390 0.000 1.336 70 F HN 0.222 nan 8.300 nan 0.000 0.457 71 T N 3.215 117.545 114.554 -0.373 0.000 2.864 71 T HA 0.507 4.856 4.350 -0.002 0.000 0.310 71 T C -2.850 171.644 174.700 -0.344 0.000 1.040 71 T CA -1.137 60.715 62.100 -0.415 0.000 0.977 71 T CB 1.131 69.901 68.868 -0.163 0.000 0.976 71 T HN 0.354 nan 8.240 nan 0.000 0.459 72 P HA 0.277 nan 4.420 nan 0.000 0.268 72 P C -0.059 177.289 177.300 0.079 0.000 1.205 72 P CA -0.170 62.882 63.100 -0.080 0.000 0.771 72 P CB 0.491 32.177 31.700 -0.025 0.000 0.858 73 T N -3.007 111.673 114.554 0.210 0.000 2.887 73 T HA 0.593 4.942 4.350 -0.002 0.000 0.292 73 T C 1.199 175.993 174.700 0.156 0.000 1.087 73 T CA -0.288 61.897 62.100 0.141 0.000 1.009 73 T CB 1.038 69.972 68.868 0.111 0.000 1.203 73 T HN 0.197 nan 8.240 nan 0.000 0.518 74 E N 0.171 120.430 120.200 0.097 0.000 2.110 74 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 74 E C 2.325 178.971 176.600 0.077 0.000 0.988 74 E CA 2.262 58.708 56.400 0.077 0.000 0.804 74 E CB -1.469 28.259 29.700 0.047 0.000 0.745 74 E HN 0.983 nan 8.360 nan 0.000 0.458 75 K N 1.080 121.523 120.400 0.073 0.000 2.076 75 K HA 0.007 4.326 4.320 -0.002 0.000 0.204 75 K C 1.165 177.799 176.600 0.057 0.000 1.051 75 K CA 0.915 57.233 56.287 0.053 0.000 0.949 75 K CB -0.348 32.173 32.500 0.036 0.000 0.726 75 K HN 0.458 nan 8.250 nan 0.000 0.443 76 D N 1.583 122.036 120.400 0.088 0.000 2.383 76 D HA 0.168 4.807 4.640 -0.002 0.000 0.252 76 D C -0.669 175.663 176.300 0.053 0.000 1.166 76 D CA 0.181 54.193 54.000 0.020 0.000 0.879 76 D CB 1.007 41.831 40.800 0.039 0.000 1.164 76 D HN 0.484 nan 8.370 nan 0.000 0.462 77 E N 1.594 121.735 120.200 -0.098 0.000 2.171 77 E HA 0.345 4.694 4.350 -0.002 0.000 0.271 77 E C -0.813 175.705 176.600 -0.137 0.000 0.916 77 E CA -0.669 55.747 56.400 0.026 0.000 0.774 77 E CB 1.449 31.171 29.700 0.037 0.000 1.128 77 E HN 0.343 nan 8.360 nan 0.000 0.403 78 Y N 0.564 121.032 120.300 0.279 0.000 2.549 78 Y HA 0.735 5.284 4.550 -0.002 0.000 0.339 78 Y C 0.122 176.124 175.900 0.169 0.000 1.053 78 Y CA -0.739 57.465 58.100 0.175 0.000 1.105 78 Y CB 2.203 40.708 38.460 0.076 0.000 1.258 78 Y HN 0.590 nan 8.280 nan 0.000 0.478 79 A N 0.283 123.237 122.820 0.224 0.000 2.610 79 A HA 0.644 4.963 4.320 -0.002 0.000 0.291 79 A C -1.911 175.714 177.584 0.068 0.000 1.086 79 A CA -0.729 51.397 52.037 0.148 0.000 0.677 79 A CB 1.034 20.092 19.000 0.098 0.000 1.278 79 A HN 0.820 nan 8.150 nan 0.000 0.414 80 c N 0.586 119.215 118.600 0.047 0.000 2.382 80 c HA 0.843 5.412 4.570 -0.002 0.000 0.327 80 c C 0.097 174.171 174.090 -0.027 0.000 1.250 80 c CA -0.443 55.880 56.329 -0.010 0.000 1.707 80 c CB 0.544 43.051 42.510 -0.006 0.000 2.272 80 c HN 0.872 nan 8.230 nan 0.000 0.506 81 R N 4.510 124.969 120.500 -0.069 0.000 2.360 81 R HA 0.731 5.070 4.340 -0.002 0.000 0.318 81 R C -1.718 174.508 176.300 -0.122 0.000 0.950 81 R CA -0.300 55.756 56.100 -0.074 0.000 0.837 81 R CB 1.189 31.451 30.300 -0.063 0.000 1.165 81 R HN 0.651 nan 8.270 nan 0.000 0.458 82 V N 4.391 124.241 119.914 -0.107 0.000 2.540 82 V HA 0.417 4.536 4.120 -0.002 0.000 0.302 82 V C -0.445 175.589 176.094 -0.100 0.000 1.035 82 V CA -0.866 61.349 62.300 -0.142 0.000 0.873 82 V CB 1.798 33.532 31.823 -0.150 0.000 0.992 82 V HN 0.845 nan 8.190 nan 0.000 0.428 83 N N 1.961 120.598 118.700 -0.106 0.000 2.238 83 N HA 0.575 5.314 4.740 -0.002 0.000 0.302 83 N C -1.548 173.952 175.510 -0.017 0.000 1.072 83 N CA -0.592 52.425 53.050 -0.056 0.000 0.792 83 N CB 1.502 39.951 38.487 -0.063 0.000 1.425 83 N HN 0.889 nan 8.380 nan 0.000 0.478 84 H N 2.118 121.124 119.070 -0.107 0.000 3.064 84 H HA 0.076 4.631 4.556 -0.001 0.000 0.352 84 H C 0.050 175.352 175.328 -0.043 0.000 1.260 84 H CA -0.522 55.468 56.048 -0.096 0.000 1.160 84 H CB 1.894 31.583 29.762 -0.121 0.000 1.879 84 H HN 0.392 nan 8.280 nan 0.000 0.544 85 V N 3.175 122.803 119.914 -0.477 0.000 2.453 85 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 85 V C 2.110 178.179 176.094 -0.043 0.000 1.068 85 V CA 3.211 65.368 62.300 -0.237 0.000 1.070 85 V CB -0.644 31.020 31.823 -0.266 0.000 0.664 85 V HN 0.921 nan 8.190 nan 0.000 0.461 86 T N -1.744 112.887 114.554 0.128 0.000 2.995 86 T HA 0.054 4.403 4.350 -0.002 0.000 0.269 86 T C 0.675 175.443 174.700 0.112 0.000 1.091 86 T CA 0.526 62.734 62.100 0.180 0.000 1.128 86 T CB -0.443 68.595 68.868 0.282 0.000 0.891 86 T HN 0.398 nan 8.240 nan 0.000 0.492 87 L N 2.658 123.941 121.223 0.100 0.000 2.265 87 L HA 0.388 4.727 4.340 -0.002 0.000 0.289 87 L C 1.494 178.377 176.870 0.022 0.000 1.033 87 L CA -0.634 54.238 54.840 0.053 0.000 0.814 87 L CB 1.584 43.671 42.059 0.047 0.000 1.203 87 L HN 0.178 nan 8.230 nan 0.000 0.423 88 S N 1.449 117.159 115.700 0.016 0.000 2.489 88 S HA 0.057 4.526 4.470 -0.002 0.000 0.228 88 S C 0.646 175.246 174.600 -0.001 0.000 0.995 88 S CA 0.184 58.387 58.200 0.005 0.000 0.934 88 S CB 0.113 63.317 63.200 0.007 0.000 0.771 88 S HN 0.633 nan 8.310 nan 0.000 0.522 89 Q N 1.418 121.219 119.800 0.001 0.000 2.347 89 Q HA 0.505 4.844 4.340 -0.002 0.000 0.271 89 Q C -3.152 172.843 176.000 -0.007 0.000 1.064 89 Q CA -2.286 53.515 55.803 -0.004 0.000 0.800 89 Q CB 1.829 30.567 28.738 -0.001 0.000 1.304 89 Q HN 0.126 nan 8.270 nan 0.000 0.438 90 P HA 0.072 nan 4.420 nan 0.000 0.268 90 P C -0.617 176.672 177.300 -0.019 0.000 1.204 90 P CA 0.056 63.141 63.100 -0.025 0.000 0.768 90 P CB 0.596 32.277 31.700 -0.032 0.000 0.842 91 K N 3.610 123.996 120.400 -0.024 0.000 2.234 91 K HA 0.371 4.690 4.320 -0.002 0.000 0.277 91 K C -0.756 175.835 176.600 -0.015 0.000 1.038 91 K CA -0.641 55.637 56.287 -0.014 0.000 0.888 91 K CB 0.205 32.697 32.500 -0.013 0.000 1.091 91 K HN 0.311 nan 8.250 nan 0.000 0.467 92 I N 4.617 125.186 120.570 -0.002 0.000 2.321 92 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 92 I C -0.727 175.406 176.117 0.027 0.000 0.998 92 I CA -0.590 60.714 61.300 0.008 0.000 1.227 92 I CB 1.773 39.778 38.000 0.009 0.000 1.368 92 I HN 0.212 nan 8.210 nan 0.000 0.466 93 V N 5.501 125.440 119.914 0.042 0.000 2.378 93 V HA 0.329 4.448 4.120 -0.002 0.000 0.288 93 V C 0.216 176.373 176.094 0.105 0.000 1.016 93 V CA -0.957 61.385 62.300 0.071 0.000 0.840 93 V CB 1.272 33.145 31.823 0.083 0.000 0.994 93 V HN 0.543 nan 8.190 nan 0.000 0.431 94 K N 2.702 123.167 120.400 0.109 0.000 2.295 94 K HA 0.149 4.468 4.320 -0.002 0.000 0.270 94 K C -0.502 176.235 176.600 0.228 0.000 1.011 94 K CA -0.607 55.769 56.287 0.148 0.000 0.953 94 K CB 0.957 33.517 32.500 0.100 0.000 0.956 94 K HN 0.716 nan 8.250 nan 0.000 0.477 95 W N 3.364 124.723 121.300 0.098 0.000 2.345 95 W HA 0.227 4.887 4.660 -0.001 0.000 0.308 95 W C -0.286 176.306 176.519 0.123 0.000 1.273 95 W CA -0.650 56.765 57.345 0.116 0.000 1.243 95 W CB 0.329 29.869 29.460 0.134 0.000 1.260 95 W HN 0.574 nan 8.180 nan 0.000 0.509 96 D N 5.868 126.061 120.400 -0.345 0.000 2.425 96 D HA 0.152 4.791 4.640 -0.002 0.000 0.240 96 D C 1.315 177.196 176.300 -0.699 0.000 1.080 96 D CA -0.525 53.190 54.000 -0.474 0.000 0.836 96 D CB 1.261 41.964 40.800 -0.163 0.000 1.125 96 D HN 0.682 nan 8.370 nan 0.000 0.525 97 R N 2.263 122.207 120.500 -0.926 0.000 2.237 97 R HA -0.022 4.317 4.340 -0.002 0.000 0.219 97 R C -0.012 176.203 176.300 -0.142 0.000 1.080 97 R CA 0.817 56.570 56.100 -0.578 0.000 0.995 97 R CB 0.137 30.126 30.300 -0.518 0.000 0.875 97 R HN 0.187 nan 8.270 nan 0.000 0.462 98 D N 0.157 120.472 120.400 -0.142 0.000 2.328 98 D HA 0.176 4.815 4.640 -0.002 0.000 0.221 98 D C 0.520 176.814 176.300 -0.010 0.000 1.072 98 D CA 0.508 54.479 54.000 -0.048 0.000 0.850 98 D CB 0.353 41.121 40.800 -0.053 0.000 0.922 98 D HN 0.295 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.603 119.600 0.005 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411