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 3ofq_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.181 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 F N -0.564 119.311 119.950 -0.125 0.000 2.494 2 F HA -0.108 4.419 4.527 -0.000 0.000 0.419 2 F C 0.254 175.932 175.800 -0.204 0.000 1.145 2 F CA 1.192 59.071 58.000 -0.201 0.000 1.347 2 F CB -1.792 37.034 39.000 -0.290 0.000 1.973 2 F HN 0.596 nan 8.300 nan 0.000 0.778 3 T N 0.155 114.721 114.554 0.020 0.000 2.912 3 T HA 0.960 5.310 4.350 0.000 0.000 0.288 3 T C -0.205 174.465 174.700 -0.050 0.000 1.030 3 T CA -0.869 61.204 62.100 -0.044 0.000 1.020 3 T CB 3.006 71.847 68.868 -0.046 0.000 1.056 3 T HN 0.344 nan 8.240 nan 0.000 0.480 4 I N 1.362 121.878 120.570 -0.089 0.000 2.692 4 I HA 0.400 4.570 4.170 0.000 0.000 0.293 4 I C -0.737 175.333 176.117 -0.078 0.000 1.200 4 I CA -1.115 60.141 61.300 -0.073 0.000 1.036 4 I CB 2.362 40.308 38.000 -0.089 0.000 1.258 4 I HN 0.710 nan 8.210 nan 0.000 0.421 5 N N 3.539 122.215 118.700 -0.040 0.000 2.529 5 N HA 0.719 5.459 4.740 0.000 0.000 0.278 5 N C -0.971 174.521 175.510 -0.029 0.000 1.146 5 N CA -0.100 52.929 53.050 -0.034 0.000 0.980 5 N CB 1.317 39.796 38.487 -0.014 0.000 1.124 5 N HN 0.827 nan 8.380 nan 0.000 0.458 6 A N 2.399 125.195 122.820 -0.039 0.000 2.429 6 A HA 0.374 4.694 4.320 0.000 0.000 0.289 6 A C -0.797 176.773 177.584 -0.023 0.000 1.043 6 A CA -0.870 51.148 52.037 -0.032 0.000 0.722 6 A CB 0.872 19.831 19.000 -0.069 0.000 1.243 6 A HN 0.684 nan 8.150 nan 0.000 0.415 7 E N 0.822 121.018 120.200 -0.006 0.000 2.359 7 E HA 0.460 4.811 4.350 0.000 0.000 0.255 7 E C 0.496 177.093 176.600 -0.004 0.000 1.191 7 E CA -0.521 55.877 56.400 -0.003 0.000 0.952 7 E CB 0.866 30.571 29.700 0.007 0.000 1.152 7 E HN 0.767 nan 8.360 nan 0.000 0.496 8 V N -1.167 118.747 119.914 -0.001 0.000 2.834 8 V HA 0.439 4.559 4.120 0.000 0.000 0.301 8 V C 0.239 176.338 176.094 0.007 0.000 1.066 8 V CA -0.880 61.421 62.300 0.002 0.000 1.052 8 V CB 0.522 32.346 31.823 0.003 0.000 1.021 8 V HN 0.671 nan 8.190 nan 0.000 0.480 9 R N 2.884 123.389 120.500 0.009 0.000 2.288 9 R HA 0.482 4.822 4.340 0.000 0.000 0.326 9 R C 0.219 176.528 176.300 0.014 0.000 0.959 9 R CA -0.701 55.407 56.100 0.013 0.000 0.834 9 R CB 1.169 31.476 30.300 0.013 0.000 1.157 9 R HN 0.906 nan 8.270 nan 0.000 0.470 10 K N 2.618 123.026 120.400 0.014 0.000 2.476 10 K HA 0.123 4.443 4.320 0.000 0.000 0.196 10 K C -0.679 175.929 176.600 0.014 0.000 1.025 10 K CA 0.166 56.461 56.287 0.013 0.000 1.138 10 K CB 0.418 32.925 32.500 0.012 0.000 0.860 10 K HN 0.687 nan 8.250 nan 0.000 0.515 11 E N 0.645 120.854 120.200 0.015 0.000 2.445 11 E HA 0.210 4.560 4.350 0.000 0.000 0.273 11 E C -1.337 175.273 176.600 0.016 0.000 0.961 11 E CA -1.141 55.268 56.400 0.015 0.000 0.807 11 E CB 1.811 31.521 29.700 0.016 0.000 1.362 11 E HN 0.263 nan 8.360 nan 0.000 0.453 12 Q N -0.785 119.024 119.800 0.014 0.000 2.527 12 Q HA 0.616 4.956 4.340 0.000 0.000 0.280 12 Q C -0.394 175.611 176.000 0.007 0.000 0.977 12 Q CA -0.349 55.461 55.803 0.012 0.000 0.837 12 Q CB 1.683 30.429 28.738 0.013 0.000 1.454 12 Q HN 0.829 nan 8.270 nan 0.000 0.387 13 G N 1.014 109.816 108.800 0.002 0.000 2.603 13 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 13 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 13 G C -0.030 174.870 174.900 -0.001 0.000 1.286 13 G CA -0.182 44.916 45.100 -0.003 0.000 0.871 13 G HN 0.890 nan 8.290 nan 0.000 0.568 14 K N -0.053 120.345 120.400 -0.003 0.000 1.980 14 K HA -0.152 4.168 4.320 0.000 0.000 0.223 14 K C 2.765 179.371 176.600 0.011 0.000 1.052 14 K CA 3.045 59.333 56.287 0.002 0.000 0.974 14 K CB -1.125 31.375 32.500 0.001 0.000 0.734 14 K HN 1.370 nan 8.250 nan 0.000 0.447 15 G N 0.243 109.049 108.800 0.011 0.000 2.808 15 G HA2 -0.404 3.556 3.960 0.000 0.000 0.225 15 G HA3 -0.404 3.556 3.960 0.000 0.000 0.225 15 G C 1.607 176.519 174.900 0.020 0.000 1.210 15 G CA 2.187 47.296 45.100 0.015 0.000 0.777 15 G HN 0.618 nan 8.290 nan 0.000 0.640 16 A N -0.484 122.347 122.820 0.019 0.000 1.872 16 A HA 0.119 4.439 4.320 0.000 0.000 0.214 16 A C 2.637 180.238 177.584 0.030 0.000 1.187 16 A CA 2.183 54.234 52.037 0.023 0.000 0.614 16 A CB -0.838 18.174 19.000 0.020 0.000 0.826 16 A HN 0.463 nan 8.150 nan 0.000 0.442 17 S N -0.852 114.864 115.700 0.027 0.000 2.465 17 S HA -0.126 4.344 4.470 0.000 0.000 0.241 17 S C 1.874 176.504 174.600 0.050 0.000 1.000 17 S CA 1.334 59.554 58.200 0.034 0.000 0.964 17 S CB -0.306 62.908 63.200 0.023 0.000 0.763 17 S HN 0.590 nan 8.310 nan 0.000 0.512 18 R N -0.196 120.334 120.500 0.049 0.000 2.300 18 R HA 0.272 4.612 4.340 0.000 0.000 0.199 18 R C 2.163 178.502 176.300 0.064 0.000 0.920 18 R CA 0.096 56.234 56.100 0.063 0.000 1.046 18 R CB 0.121 30.453 30.300 0.053 0.000 0.984 18 R HN 0.271 nan 8.270 nan 0.000 0.493 19 R N 0.239 120.771 120.500 0.053 0.000 2.193 19 R HA 0.060 4.400 4.340 0.000 0.000 0.213 19 R C 1.631 177.968 176.300 0.062 0.000 1.055 19 R CA 0.702 56.832 56.100 0.050 0.000 0.995 19 R CB 0.006 30.329 30.300 0.038 0.000 0.893 19 R HN 0.193 nan 8.270 nan 0.000 0.459 20 L N -0.128 121.140 121.223 0.075 0.000 2.034 20 L HA -0.025 4.315 4.340 0.000 0.000 0.203 20 L C 2.502 179.457 176.870 0.142 0.000 1.074 20 L CA 1.051 55.949 54.840 0.096 0.000 0.748 20 L CB -0.611 41.501 42.059 0.089 0.000 0.905 20 L HN 0.038 nan 8.230 nan 0.000 0.439 21 R N 0.740 121.345 120.500 0.175 0.000 2.122 21 R HA -0.185 4.155 4.340 0.000 0.000 0.236 21 R C 2.136 178.524 176.300 0.146 0.000 1.129 21 R CA 1.755 58.003 56.100 0.246 0.000 0.925 21 R CB -0.706 29.744 30.300 0.249 0.000 0.850 21 R HN 0.378 nan 8.270 nan 0.000 0.431 22 A N 0.011 122.890 122.820 0.100 0.000 2.277 22 A HA 0.049 4.369 4.320 0.000 0.000 0.208 22 A C 1.303 178.912 177.584 0.042 0.000 1.202 22 A CA 1.394 53.465 52.037 0.057 0.000 0.762 22 A CB -0.197 18.834 19.000 0.053 0.000 0.770 22 A HN 0.453 nan 8.150 nan 0.000 0.487 23 A N -1.455 121.400 122.820 0.058 0.000 2.624 23 A HA 0.472 4.792 4.320 0.000 0.000 0.287 23 A C 0.531 178.148 177.584 0.054 0.000 1.087 23 A CA 0.392 52.457 52.037 0.046 0.000 0.964 23 A CB -0.282 18.746 19.000 0.048 0.000 1.231 23 A HN 0.533 nan 8.150 nan 0.000 0.551 24 N N -1.165 117.574 118.700 0.064 0.000 2.962 24 N HA -0.182 4.558 4.740 0.000 0.000 0.206 24 N C 0.473 176.072 175.510 0.149 0.000 0.907 24 N CA 1.555 54.645 53.050 0.066 0.000 1.029 24 N CB -1.014 37.488 38.487 0.025 0.000 1.009 24 N HN 0.582 nan 8.380 nan 0.000 0.587 25 K N 0.420 120.922 120.400 0.169 0.000 2.731 25 K HA 0.621 4.941 4.320 0.000 0.000 0.284 25 K C -0.223 176.596 176.600 0.366 0.000 1.027 25 K CA 0.109 56.526 56.287 0.217 0.000 1.040 25 K CB 0.538 33.129 32.500 0.151 0.000 1.334 25 K HN 0.207 nan 8.250 nan 0.000 0.498 26 F N 0.250 120.242 119.950 0.071 0.000 2.730 26 F HA 0.212 4.739 4.527 0.000 0.000 0.319 26 F C -3.094 172.717 175.800 0.019 0.000 1.020 26 F CA -1.604 56.417 58.000 0.035 0.000 1.136 26 F CB 1.331 40.283 39.000 -0.080 0.000 1.411 26 F HN 0.252 nan 8.300 nan 0.000 0.651 27 P HA 0.600 nan 4.420 nan 0.000 0.274 27 P C -1.053 175.882 177.300 -0.609 0.000 1.231 27 P CA -0.003 62.900 63.100 -0.328 0.000 0.790 27 P CB 1.950 33.604 31.700 -0.076 0.000 0.951 28 A N 1.586 124.152 122.820 -0.423 0.000 2.583 28 A HA 0.619 4.939 4.320 0.000 0.000 0.292 28 A C -1.128 176.312 177.584 -0.240 0.000 1.045 28 A CA -0.531 51.123 52.037 -0.638 0.000 0.672 28 A CB 0.479 19.141 19.000 -0.564 0.000 1.283 28 A HN 0.478 nan 8.150 nan 0.000 0.419 29 I N -1.371 119.074 120.570 -0.208 0.000 3.067 29 I HA 0.899 5.069 4.170 0.000 0.000 0.312 29 I C -0.595 175.514 176.117 -0.012 0.000 1.073 29 I CA -1.268 60.032 61.300 0.000 0.000 1.016 29 I CB 1.389 39.470 38.000 0.135 0.000 1.227 29 I HN 0.578 nan 8.210 nan 0.000 0.456 30 I N 2.210 122.780 120.570 0.001 0.000 2.689 30 I HA 0.637 4.807 4.170 0.000 0.000 0.299 30 I C -1.198 174.908 176.117 -0.018 0.000 1.059 30 I CA -0.696 60.555 61.300 -0.081 0.000 1.055 30 I CB 2.172 40.160 38.000 -0.021 0.000 1.243 30 I HN 0.838 nan 8.210 nan 0.000 0.425 31 Y N 2.573 122.911 120.300 0.063 0.000 2.788 31 Y HA 0.901 5.451 4.550 -0.000 0.000 0.335 31 Y C -0.208 175.716 175.900 0.040 0.000 1.287 31 Y CA -0.868 57.257 58.100 0.043 0.000 1.068 31 Y CB 0.663 39.145 38.460 0.037 0.000 1.340 31 Y HN 0.895 nan 8.280 nan 0.000 0.449 32 G N -0.548 108.450 108.800 0.329 0.000 2.318 32 G HA2 0.465 4.425 3.960 0.000 0.000 0.367 32 G HA3 0.465 4.425 3.960 0.000 0.000 0.367 32 G C 0.359 175.326 174.900 0.112 0.000 1.260 32 G CA 0.542 45.766 45.100 0.206 0.000 1.055 32 G HN 2.542 nan 8.290 nan 0.000 0.484 33 G N 0.250 109.097 108.800 0.080 0.000 2.685 33 G HA2 -0.175 3.785 3.960 0.000 0.000 0.329 33 G HA3 -0.175 3.785 3.960 0.000 0.000 0.329 33 G C 1.279 176.206 174.900 0.044 0.000 1.271 33 G CA 3.066 48.197 45.100 0.052 0.000 1.003 33 G HN 2.111 nan 8.290 nan 0.000 0.549 34 K N 0.021 120.443 120.400 0.037 0.000 2.443 34 K HA 0.355 4.675 4.320 0.000 0.000 0.200 34 K C 0.871 177.490 176.600 0.031 0.000 1.278 34 K CA 0.496 56.800 56.287 0.029 0.000 0.925 34 K CB 0.245 32.758 32.500 0.021 0.000 1.225 34 K HN 0.600 nan 8.250 nan 0.000 0.514 35 E N 2.030 122.249 120.200 0.033 0.000 2.459 35 E HA 0.112 4.462 4.350 0.000 0.000 0.264 35 E C -0.099 176.526 176.600 0.042 0.000 1.055 35 E CA -0.133 56.286 56.400 0.032 0.000 0.957 35 E CB 0.442 30.159 29.700 0.029 0.000 0.952 35 E HN 0.414 nan 8.360 nan 0.000 0.448 36 A N 3.394 126.236 122.820 0.036 0.000 2.327 36 A HA 0.235 4.555 4.320 0.000 0.000 0.255 36 A C -1.927 175.694 177.584 0.061 0.000 1.099 36 A CA -1.146 50.916 52.037 0.041 0.000 0.801 36 A CB -0.447 18.571 19.000 0.029 0.000 1.062 36 A HN 0.463 nan 8.150 nan 0.000 0.496 37 P HA 0.177 nan 4.420 nan 0.000 0.264 37 P C -0.957 176.392 177.300 0.081 0.000 1.193 37 P CA 0.194 63.360 63.100 0.109 0.000 0.763 37 P CB 0.384 32.143 31.700 0.099 0.000 0.810 38 L N 3.112 124.385 121.223 0.084 0.000 2.317 38 L HA 0.658 4.998 4.340 0.000 0.000 0.281 38 L C -0.516 176.384 176.870 0.051 0.000 1.024 38 L CA -0.537 54.333 54.840 0.049 0.000 0.810 38 L CB 1.510 43.584 42.059 0.026 0.000 1.240 38 L HN 0.470 nan 8.230 nan 0.000 0.427 39 A N 6.917 129.759 122.820 0.036 0.000 2.285 39 A HA 0.713 5.033 4.320 0.000 0.000 0.310 39 A C -0.323 177.268 177.584 0.012 0.000 1.266 39 A CA -0.606 51.451 52.037 0.034 0.000 0.832 39 A CB 0.184 19.208 19.000 0.039 0.000 1.163 39 A HN 0.693 nan 8.150 nan 0.000 0.499 40 I N -0.790 119.778 120.570 -0.003 0.000 4.162 40 I HA 0.835 5.005 4.170 0.000 0.000 0.236 40 I C -0.301 175.797 176.117 -0.032 0.000 1.052 40 I CA -0.699 60.591 61.300 -0.016 0.000 1.457 40 I CB 0.814 38.797 38.000 -0.029 0.000 1.329 40 I HN 0.704 nan 8.210 nan 0.000 0.422 41 E N 0.348 120.531 120.200 -0.029 0.000 2.421 41 E HA 0.497 4.847 4.350 0.000 0.000 0.278 41 E C -2.093 174.540 176.600 0.054 0.000 1.141 41 E CA -0.567 55.811 56.400 -0.036 0.000 0.880 41 E CB 1.624 31.320 29.700 -0.006 0.000 1.381 41 E HN 0.702 nan 8.360 nan 0.000 0.436 42 L N -0.608 120.725 121.223 0.183 0.000 2.572 42 L HA 0.567 4.907 4.340 0.000 0.000 0.236 42 L C -0.674 176.384 176.870 0.314 0.000 1.190 42 L CA -1.004 54.009 54.840 0.288 0.000 1.206 42 L CB 0.937 43.262 42.059 0.444 0.000 1.619 42 L HN 0.527 nan 8.230 nan 0.000 0.446 43 D N -1.011 119.525 120.400 0.226 0.000 2.425 43 D HA 0.192 4.832 4.640 0.000 0.000 0.240 43 D C 0.290 176.570 176.300 -0.032 0.000 1.080 43 D CA -0.194 53.876 54.000 0.118 0.000 0.836 43 D CB 1.427 42.269 40.800 0.070 0.000 1.125 43 D HN 0.528 nan 8.370 nan 0.000 0.525 44 H N 2.534 121.528 119.070 -0.126 0.000 2.539 44 H HA -0.133 4.423 4.556 -0.000 0.000 0.292 44 H C 0.945 176.117 175.328 -0.260 0.000 1.069 44 H CA 1.416 57.265 56.048 -0.332 0.000 1.244 44 H CB 0.739 30.423 29.762 -0.129 0.000 1.365 44 H HN 0.349 nan 8.280 nan 0.000 0.575 45 D N -0.535 119.869 120.400 0.007 0.000 2.584 45 D HA -0.045 4.595 4.640 0.000 0.000 0.254 45 D C 1.936 178.225 176.300 -0.018 0.000 1.085 45 D CA 0.354 54.351 54.000 -0.005 0.000 0.971 45 D CB 0.204 41.005 40.800 0.002 0.000 1.103 45 D HN 0.026 nan 8.370 nan 0.000 0.453 46 K N 0.654 121.054 120.400 -0.001 0.000 1.998 46 K HA -0.157 4.163 4.320 0.000 0.000 0.228 46 K C 1.942 178.559 176.600 0.028 0.000 1.053 46 K CA 1.557 57.857 56.287 0.022 0.000 0.988 46 K CB -0.877 31.644 32.500 0.035 0.000 0.735 46 K HN 0.026 nan 8.250 nan 0.000 0.448 47 V N 0.832 120.747 119.914 0.003 0.000 3.330 47 V HA -0.195 3.925 4.120 0.000 0.000 0.273 47 V C 1.968 178.050 176.094 -0.021 0.000 1.179 47 V CA 1.471 63.802 62.300 0.051 0.000 1.174 47 V CB -0.679 31.185 31.823 0.069 0.000 0.794 47 V HN 0.318 nan 8.190 nan 0.000 0.527 48 M N 0.963 120.518 119.600 -0.075 0.000 2.171 48 M HA 0.061 4.541 4.480 0.000 0.000 0.260 48 M C 1.917 178.224 176.300 0.011 0.000 1.087 48 M CA 1.617 56.874 55.300 -0.071 0.000 1.154 48 M CB -0.487 32.073 32.600 -0.066 0.000 1.331 48 M HN 0.191 nan 8.290 nan 0.000 0.431 49 N N -0.264 118.460 118.700 0.040 0.000 2.364 49 N HA -0.089 4.651 4.740 0.000 0.000 0.183 49 N C 1.610 177.209 175.510 0.149 0.000 1.022 49 N CA 1.170 54.266 53.050 0.076 0.000 0.883 49 N CB -0.228 38.297 38.487 0.063 0.000 0.965 49 N HN 0.466 nan 8.380 nan 0.000 0.438 50 M N 0.442 120.160 119.600 0.197 0.000 2.062 50 M HA -0.214 4.266 4.480 0.000 0.000 0.259 50 M C 2.197 178.732 176.300 0.392 0.000 1.076 50 M CA 1.525 57.036 55.300 0.352 0.000 1.122 50 M CB -0.421 32.391 32.600 0.352 0.000 1.312 50 M HN 0.058 nan 8.290 nan 0.000 0.412 51 Q N 0.867 120.811 119.800 0.240 0.000 2.297 51 Q HA -0.102 4.238 4.340 0.000 0.000 0.208 51 Q C 1.579 177.641 176.000 0.103 0.000 0.981 51 Q CA 1.996 57.755 55.803 -0.072 0.000 0.876 51 Q CB -0.768 27.757 28.738 -0.355 0.000 0.921 51 Q HN 0.444 nan 8.270 nan 0.000 0.446 52 A N 1.056 123.946 122.820 0.117 0.000 1.972 52 A HA -0.096 4.224 4.320 0.000 0.000 0.219 52 A C 0.787 178.464 177.584 0.155 0.000 1.169 52 A CA 0.851 52.953 52.037 0.108 0.000 0.635 52 A CB -0.319 18.733 19.000 0.086 0.000 0.810 52 A HN 0.186 nan 8.150 nan 0.000 0.446 53 K N 0.786 121.330 120.400 0.239 0.000 2.395 53 K HA 0.232 4.552 4.320 0.000 0.000 0.283 53 K C 1.174 177.945 176.600 0.285 0.000 1.068 53 K CA 0.562 57.026 56.287 0.294 0.000 1.039 53 K CB 0.427 33.234 32.500 0.511 0.000 0.924 53 K HN 0.301 nan 8.250 nan 0.000 0.468 54 A N 4.460 127.399 122.820 0.199 0.000 2.139 54 A HA -0.233 4.087 4.320 0.000 0.000 0.221 54 A C 1.557 179.274 177.584 0.221 0.000 1.159 54 A CA 1.519 53.650 52.037 0.157 0.000 0.662 54 A CB -0.192 18.865 19.000 0.095 0.000 0.796 54 A HN 0.823 nan 8.150 nan 0.000 0.463 55 E N -2.013 118.368 120.200 0.302 0.000 2.044 55 E HA 0.171 4.521 4.350 0.000 0.000 0.209 55 E C 1.168 178.008 176.600 0.400 0.000 0.917 55 E CA 0.410 57.018 56.400 0.346 0.000 0.963 55 E CB -0.318 29.640 29.700 0.431 0.000 0.919 55 E HN 0.320 nan 8.360 nan 0.000 0.528 56 F N 0.435 120.379 119.950 -0.010 0.000 2.093 56 F HA -0.414 4.113 4.527 0.000 0.000 0.422 56 F C 1.601 177.238 175.800 -0.272 0.000 1.007 56 F CA 2.225 59.867 58.000 -0.596 0.000 1.756 56 F CB -1.526 37.130 39.000 -0.574 0.000 0.985 56 F HN 0.257 nan 8.300 nan 0.000 0.233 57 Y N 0.964 121.470 120.300 0.343 0.000 2.749 57 Y HA 0.112 4.662 4.550 0.000 0.000 0.321 57 Y C 2.178 178.152 175.900 0.124 0.000 1.195 57 Y CA 0.852 59.069 58.100 0.196 0.000 1.338 57 Y CB -1.287 37.211 38.460 0.064 0.000 1.017 57 Y HN 0.287 nan 8.280 nan 0.000 0.517 58 S N -0.591 115.267 115.700 0.263 0.000 2.306 58 S HA -0.023 4.447 4.470 0.000 0.000 0.173 58 S C 1.048 175.732 174.600 0.139 0.000 1.105 58 S CA -0.135 58.181 58.200 0.192 0.000 1.383 58 S CB -0.148 63.178 63.200 0.211 0.000 0.808 58 S HN 0.495 nan 8.310 nan 0.000 0.424 59 E N 0.035 120.314 120.200 0.132 0.000 2.766 59 E HA 0.156 4.506 4.350 0.000 0.000 0.261 59 E C -0.792 175.846 176.600 0.063 0.000 1.427 59 E CA -0.184 56.271 56.400 0.093 0.000 1.085 59 E CB 0.422 30.179 29.700 0.095 0.000 1.074 59 E HN 0.252 nan 8.360 nan 0.000 0.651 60 V N 3.837 123.775 119.914 0.041 0.000 2.223 60 V HA 0.070 4.190 4.120 0.000 0.000 0.249 60 V C -0.108 175.977 176.094 -0.015 0.000 1.233 60 V CA -0.060 62.250 62.300 0.017 0.000 1.131 60 V CB -1.397 30.434 31.823 0.014 0.000 1.298 60 V HN 0.358 nan 8.190 nan 0.000 0.498 61 L N 2.746 123.935 121.223 -0.055 0.000 2.640 61 L HA 0.184 4.524 4.340 0.000 0.000 0.280 61 L C 0.701 177.493 176.870 -0.130 0.000 1.229 61 L CA 0.301 55.057 54.840 -0.139 0.000 0.919 61 L CB -0.676 41.190 42.059 -0.322 0.000 1.168 61 L HN 0.585 nan 8.230 nan 0.000 0.496 62 T N 1.270 115.753 114.554 -0.117 0.000 2.832 62 T HA 0.612 4.962 4.350 0.000 0.000 0.313 62 T C -0.235 174.366 174.700 -0.166 0.000 1.035 62 T CA -0.555 61.472 62.100 -0.121 0.000 0.950 62 T CB 0.636 69.459 68.868 -0.075 0.000 0.984 62 T HN 0.392 nan 8.240 nan 0.000 0.486 63 I N 4.558 124.984 120.570 -0.241 0.000 2.310 63 I HA 0.233 4.403 4.170 0.000 0.000 0.287 63 I C 0.242 176.240 176.117 -0.199 0.000 1.073 63 I CA -0.678 60.455 61.300 -0.279 0.000 1.216 63 I CB 0.925 38.613 38.000 -0.521 0.000 1.415 63 I HN 0.484 nan 8.210 nan 0.000 0.480 64 V N 6.593 126.428 119.914 -0.132 0.000 2.740 64 V HA 0.280 4.400 4.120 0.000 0.000 0.303 64 V C 0.120 176.162 176.094 -0.087 0.000 1.054 64 V CA -0.202 62.041 62.300 -0.094 0.000 1.106 64 V CB 1.499 33.282 31.823 -0.066 0.000 0.957 64 V HN 0.482 nan 8.190 nan 0.000 0.486 65 V N 3.517 123.389 119.914 -0.070 0.000 2.610 65 V HA 0.509 4.629 4.120 0.000 0.000 0.298 65 V C -0.552 175.520 176.094 -0.037 0.000 1.067 65 V CA -0.517 61.749 62.300 -0.055 0.000 0.894 65 V CB 1.381 33.166 31.823 -0.063 0.000 1.015 65 V HN 0.952 nan 8.190 nan 0.000 0.432 66 D N 4.577 124.961 120.400 -0.027 0.000 2.835 66 D HA -0.107 4.533 4.640 0.000 0.000 0.230 66 D C 1.003 177.291 176.300 -0.019 0.000 1.130 66 D CA 2.257 56.246 54.000 -0.019 0.000 0.738 66 D CB -1.386 39.405 40.800 -0.016 0.000 1.090 66 D HN 2.141 nan 8.370 nan 0.000 0.433 67 G N -0.195 108.591 108.800 -0.022 0.000 2.142 67 G HA2 -0.251 3.709 3.960 0.000 0.000 0.225 67 G HA3 -0.251 3.709 3.960 0.000 0.000 0.225 67 G C 0.135 175.022 174.900 -0.022 0.000 1.015 67 G CA 0.908 45.996 45.100 -0.020 0.000 0.716 67 G HN 0.896 nan 8.290 nan 0.000 0.508 68 K N -1.467 118.916 120.400 -0.029 0.000 2.615 68 K HA 0.708 5.028 4.320 0.000 0.000 0.291 68 K C -1.071 175.504 176.600 -0.041 0.000 1.017 68 K CA -1.120 55.149 56.287 -0.030 0.000 0.882 68 K CB 1.370 33.855 32.500 -0.024 0.000 1.522 68 K HN 0.119 nan 8.250 nan 0.000 0.412 69 E N 1.591 121.767 120.200 -0.040 0.000 2.222 69 E HA 0.284 4.634 4.350 0.000 0.000 0.267 69 E C -0.065 176.506 176.600 -0.048 0.000 0.963 69 E CA -0.723 55.647 56.400 -0.050 0.000 0.837 69 E CB 1.232 30.905 29.700 -0.044 0.000 1.183 69 E HN 0.713 nan 8.360 nan 0.000 0.403 70 I N -0.733 119.801 120.570 -0.061 0.000 4.706 70 I HA 0.266 4.436 4.170 0.000 0.000 0.321 70 I C -0.067 176.022 176.117 -0.046 0.000 1.249 70 I CA -0.109 61.159 61.300 -0.053 0.000 1.321 70 I CB -0.603 37.358 38.000 -0.066 0.000 1.342 70 I HN 0.614 nan 8.210 nan 0.000 0.463 71 K N 2.799 123.162 120.400 -0.060 0.000 4.215 71 K HA -0.054 4.266 4.320 0.000 0.000 0.318 71 K C -0.224 176.352 176.600 -0.039 0.000 1.077 71 K CA 0.481 56.741 56.287 -0.045 0.000 0.979 71 K CB -1.275 31.212 32.500 -0.022 0.000 1.497 71 K HN 0.457 nan 8.250 nan 0.000 0.436 72 V N -1.487 118.386 119.914 -0.070 0.000 2.863 72 V HA 0.636 4.756 4.120 0.000 0.000 0.307 72 V C 0.429 176.548 176.094 0.043 0.000 1.061 72 V CA -0.591 61.693 62.300 -0.026 0.000 1.024 72 V CB 1.968 33.722 31.823 -0.115 0.000 1.049 72 V HN 0.282 nan 8.190 nan 0.000 0.471 73 K N 1.506 121.970 120.400 0.108 0.000 2.375 73 K HA 0.707 5.027 4.320 0.000 0.000 0.249 73 K C -0.501 176.191 176.600 0.154 0.000 0.942 73 K CA -0.532 55.823 56.287 0.114 0.000 0.806 73 K CB 2.203 34.748 32.500 0.075 0.000 1.227 73 K HN 1.100 nan 8.250 nan 0.000 0.430 74 A N 3.563 126.466 122.820 0.139 0.000 2.438 74 A HA 0.079 4.399 4.320 0.000 0.000 0.280 74 A C 0.787 178.393 177.584 0.037 0.000 1.160 74 A CA 0.139 52.196 52.037 0.034 0.000 0.821 74 A CB 0.404 19.369 19.000 -0.059 0.000 1.101 74 A HN 0.702 nan 8.150 nan 0.000 0.515 75 Q N 1.436 121.208 119.800 -0.048 0.000 2.080 75 Q HA 0.110 4.450 4.340 0.000 0.000 0.195 75 Q C -0.414 175.592 176.000 0.011 0.000 0.989 75 Q CA 1.248 57.051 55.803 0.001 0.000 0.838 75 Q CB 0.131 28.865 28.738 -0.007 0.000 0.915 75 Q HN 0.878 nan 8.270 nan 0.000 0.482 76 D N -1.410 118.967 120.400 -0.039 0.000 2.547 76 D HA 0.445 5.085 4.640 0.000 0.000 0.231 76 D C -1.675 174.586 176.300 -0.064 0.000 1.099 76 D CA -0.387 53.606 54.000 -0.012 0.000 0.901 76 D CB 2.960 43.774 40.800 0.024 0.000 1.478 76 D HN -0.108 nan 8.370 nan 0.000 0.471 77 V N 1.626 121.528 119.914 -0.019 0.000 2.525 77 V HA 0.340 4.460 4.120 0.000 0.000 0.299 77 V C -1.344 174.760 176.094 0.017 0.000 1.034 77 V CA -0.465 61.817 62.300 -0.031 0.000 0.863 77 V CB 1.638 33.450 31.823 -0.020 0.000 0.999 77 V HN 0.517 nan 8.190 nan 0.000 0.423 78 Q N 6.888 126.718 119.800 0.049 0.000 2.569 78 Q HA 0.383 4.723 4.340 0.000 0.000 0.226 78 Q C 0.901 176.954 176.000 0.089 0.000 1.136 78 Q CA -0.537 55.306 55.803 0.067 0.000 0.947 78 Q CB 0.609 29.396 28.738 0.081 0.000 1.218 78 Q HN 0.912 nan 8.270 nan 0.000 0.547 79 R N 2.039 122.584 120.500 0.075 0.000 0.815 79 R HA 0.188 4.528 4.340 0.000 0.000 0.063 79 R C -0.147 176.249 176.300 0.159 0.000 0.638 79 R CA -0.001 56.161 56.100 0.104 0.000 2.117 79 R CB -0.119 30.226 30.300 0.076 0.000 0.568 79 R HN 0.523 nan 8.270 nan 0.000 0.775 80 H N -0.461 118.632 119.070 0.038 0.000 2.930 80 H HA 0.290 4.846 4.556 -0.000 0.000 0.371 80 H C -2.168 173.189 175.328 0.048 0.000 1.169 80 H CA -1.718 54.350 56.048 0.034 0.000 1.157 80 H CB 2.307 32.069 29.762 0.001 0.000 1.789 80 H HN 0.258 nan 8.280 nan 0.000 0.547 81 P HA -0.191 nan 4.420 nan 0.000 0.214 81 P C 0.192 177.654 177.300 0.269 0.000 1.169 81 P CA 2.493 65.583 63.100 -0.017 0.000 0.908 81 P CB 0.113 31.818 31.700 0.009 0.000 0.791 82 Y N -4.396 116.044 120.300 0.234 0.000 3.116 82 Y HA 0.409 4.959 4.550 0.000 0.000 0.220 82 Y C 0.327 176.389 175.900 0.270 0.000 0.965 82 Y CA -0.894 57.346 58.100 0.234 0.000 1.476 82 Y CB -0.474 38.067 38.460 0.134 0.000 1.493 82 Y HN -0.475 nan 8.280 nan 0.000 0.423 83 K N 3.932 124.097 120.400 -0.391 0.000 2.436 83 K HA 0.133 4.453 4.320 0.000 0.000 0.282 83 K C -2.653 173.681 176.600 -0.443 0.000 1.044 83 K CA -1.575 54.420 56.287 -0.487 0.000 1.028 83 K CB 0.071 32.120 32.500 -0.752 0.000 0.919 83 K HN 0.176 nan 8.250 nan 0.000 0.474 84 P HA -0.077 nan 4.420 nan 0.000 0.252 84 P C -0.552 176.665 177.300 -0.139 0.000 1.183 84 P CA 0.644 63.675 63.100 -0.115 0.000 0.973 84 P CB -0.123 31.537 31.700 -0.067 0.000 0.990 85 K N 1.263 121.608 120.400 -0.091 0.000 2.772 85 K HA 0.423 4.743 4.320 0.000 0.000 0.292 85 K C -1.470 175.208 176.600 0.130 0.000 1.049 85 K CA -1.049 55.294 56.287 0.092 0.000 0.846 85 K CB 0.519 33.119 32.500 0.166 0.000 1.514 85 K HN -0.018 nan 8.250 nan 0.000 0.373 86 L N 0.545 121.716 121.223 -0.086 0.000 2.416 86 L HA 0.393 4.733 4.340 0.000 0.000 0.263 86 L C 0.745 177.663 176.870 0.080 0.000 1.065 86 L CA -0.531 54.225 54.840 -0.140 0.000 0.798 86 L CB 1.284 43.102 42.059 -0.401 0.000 1.267 86 L HN 0.807 nan 8.230 nan 0.000 0.467 87 Q N -1.137 118.850 119.800 0.312 0.000 2.063 87 Q HA 0.167 4.507 4.340 0.000 0.000 0.234 87 Q C -0.919 175.177 176.000 0.161 0.000 0.748 87 Q CA -0.116 55.852 55.803 0.275 0.000 0.915 87 Q CB 1.759 30.615 28.738 0.197 0.000 1.188 87 Q HN 0.680 nan 8.270 nan 0.000 0.456 88 H N -0.717 118.332 119.070 -0.036 0.000 2.915 88 H HA 0.386 4.942 4.556 -0.000 0.000 0.263 88 H C -1.928 173.291 175.328 -0.182 0.000 1.373 88 H CA -0.625 55.265 56.048 -0.263 0.000 1.354 88 H CB 0.684 30.352 29.762 -0.157 0.000 1.866 88 H HN 0.105 nan 8.280 nan 0.000 0.479 89 I N -0.162 119.929 120.570 -0.798 0.000 2.908 89 I HA 0.421 4.591 4.170 0.000 0.000 0.300 89 I C -1.550 174.134 176.117 -0.721 0.000 1.385 89 I CA -0.946 60.009 61.300 -0.576 0.000 1.004 89 I CB 2.550 40.174 38.000 -0.627 0.000 1.309 89 I HN 0.455 nan 8.210 nan 0.000 0.449 90 D N 4.385 124.496 120.400 -0.483 0.000 2.485 90 D HA 0.498 5.138 4.640 0.000 0.000 0.229 90 D C -0.851 175.137 176.300 -0.520 0.000 1.101 90 D CA 0.086 53.854 54.000 -0.386 0.000 0.906 90 D CB 0.655 41.414 40.800 -0.068 0.000 1.019 90 D HN 0.258 nan 8.370 nan 0.000 0.516 91 F N 1.101 120.857 119.950 -0.324 0.000 2.410 91 F HA 0.356 4.883 4.527 0.000 0.000 0.334 91 F C 1.102 176.658 175.800 -0.406 0.000 1.134 91 F CA -0.614 57.223 58.000 -0.271 0.000 1.227 91 F CB 0.690 39.574 39.000 -0.193 0.000 1.194 91 F HN 0.040 nan 8.300 nan 0.000 0.571 92 V N 0.547 120.433 119.914 -0.048 0.000 3.126 92 V HA 0.605 4.725 4.120 0.000 0.000 0.314 92 V C 0.065 176.158 176.094 -0.001 0.000 1.138 92 V CA -1.027 61.218 62.300 -0.092 0.000 1.034 92 V CB 2.269 34.079 31.823 -0.022 0.000 1.075 92 V HN 0.788 nan 8.190 nan 0.000 0.442 93 R N 0.636 121.150 120.500 0.023 0.000 2.225 93 R HA 0.693 5.033 4.340 0.000 0.000 0.194 93 R C 0.710 177.029 176.300 0.032 0.000 0.957 93 R CA 0.890 57.005 56.100 0.025 0.000 1.042 93 R CB 0.863 31.182 30.300 0.031 0.000 1.004 93 R HN 0.991 nan 8.270 nan 0.000 0.509 94 A N 0.000 122.848 122.820 0.047 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.063 52.037 0.044 0.000 0.836 94 A CB 0.000 19.027 19.000 0.045 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486