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 3fik_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 0.000 176.144 176.300 -0.261 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.260 0.000 1.302 2 F N 1.374 121.298 119.950 -0.045 0.000 2.905 2 F HA -0.164 4.363 4.527 -0.000 0.000 0.311 2 F C 0.280 176.054 175.800 -0.044 0.000 1.005 2 F CA 0.920 58.900 58.000 -0.034 0.000 1.029 2 F CB -2.390 36.549 39.000 -0.100 0.000 1.151 2 F HN 0.652 nan 8.300 nan 0.000 0.805 3 T N 2.857 117.432 114.554 0.036 0.000 2.765 3 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 3 T C 0.527 175.264 174.700 0.061 0.000 0.946 3 T CA 0.269 62.382 62.100 0.022 0.000 1.185 3 T CB 0.419 69.280 68.868 -0.012 0.000 0.887 3 T HN 0.348 nan 8.240 nan 0.000 0.532 4 I N 3.600 124.198 120.570 0.046 0.000 2.478 4 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 4 I C 0.070 176.192 176.117 0.008 0.000 1.042 4 I CA -0.812 60.521 61.300 0.056 0.000 1.067 4 I CB 1.779 39.832 38.000 0.089 0.000 1.233 4 I HN 0.498 nan 8.210 nan 0.000 0.431 5 N N 5.494 124.199 118.700 0.009 0.000 2.414 5 N HA 0.675 5.415 4.740 -0.000 0.000 0.256 5 N C -1.021 174.479 175.510 -0.016 0.000 1.029 5 N CA 0.189 53.234 53.050 -0.009 0.000 0.948 5 N CB 1.546 40.032 38.487 -0.002 0.000 1.102 5 N HN 0.837 nan 8.380 nan 0.000 0.496 6 A N 2.997 125.794 122.820 -0.039 0.000 2.535 6 A HA 0.726 5.045 4.320 -0.000 0.000 0.296 6 A C -1.377 176.172 177.584 -0.058 0.000 1.248 6 A CA -0.590 51.413 52.037 -0.058 0.000 0.686 6 A CB 1.384 20.326 19.000 -0.096 0.000 1.315 6 A HN 0.745 nan 8.150 nan 0.000 0.460 7 E N -1.049 119.111 120.200 -0.066 0.000 2.423 7 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 7 E C -0.633 175.938 176.600 -0.048 0.000 1.030 7 E CA -0.941 55.429 56.400 -0.050 0.000 0.812 7 E CB 1.215 30.893 29.700 -0.036 0.000 1.313 7 E HN 1.377 nan 8.360 nan 0.000 0.456 8 V N -0.527 119.368 119.914 -0.033 0.000 2.928 8 V HA 0.181 4.301 4.120 -0.000 0.000 0.307 8 V C 0.255 176.339 176.094 -0.018 0.000 1.105 8 V CA -0.129 62.158 62.300 -0.021 0.000 1.223 8 V CB 0.373 32.189 31.823 -0.011 0.000 0.930 8 V HN 0.831 nan 8.190 nan 0.000 0.499 9 R N 2.990 123.485 120.500 -0.008 0.000 2.589 9 R HA 0.564 4.904 4.340 -0.000 0.000 0.293 9 R C 0.211 176.516 176.300 0.008 0.000 0.963 9 R CA -0.782 55.316 56.100 -0.003 0.000 0.905 9 R CB 1.526 31.829 30.300 0.004 0.000 1.144 9 R HN 0.887 nan 8.270 nan 0.000 0.459 10 K N 1.981 122.385 120.400 0.008 0.000 2.483 10 K HA 0.187 4.506 4.320 -0.000 0.000 0.206 10 K C -0.705 175.902 176.600 0.012 0.000 1.086 10 K CA -0.224 56.069 56.287 0.010 0.000 1.052 10 K CB 1.168 33.671 32.500 0.005 0.000 0.904 10 K HN 0.444 nan 8.250 nan 0.000 0.557 11 E N 2.022 122.231 120.200 0.015 0.000 2.073 11 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 11 E C -0.816 175.799 176.600 0.025 0.000 0.917 11 E CA -0.268 56.143 56.400 0.018 0.000 0.757 11 E CB 1.577 31.288 29.700 0.018 0.000 1.111 11 E HN 0.036 nan 8.360 nan 0.000 0.410 12 Q N 0.311 120.125 119.800 0.022 0.000 2.365 12 Q HA 0.810 5.150 4.340 -0.000 0.000 0.269 12 Q C -0.230 175.781 176.000 0.019 0.000 1.061 12 Q CA -0.626 55.192 55.803 0.025 0.000 0.816 12 Q CB 2.567 31.319 28.738 0.023 0.000 1.325 12 Q HN 0.663 nan 8.270 nan 0.000 0.446 13 G N 0.705 109.516 108.800 0.018 0.000 2.326 13 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.413 13 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.413 13 G C -0.398 174.511 174.900 0.016 0.000 1.444 13 G CA -0.401 44.707 45.100 0.014 0.000 1.002 13 G HN 0.500 nan 8.290 nan 0.000 0.649 14 K N -0.462 119.945 120.400 0.012 0.000 2.025 14 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 14 K C 2.408 179.019 176.600 0.019 0.000 1.049 14 K CA 2.263 58.559 56.287 0.014 0.000 0.933 14 K CB -0.484 32.022 32.500 0.011 0.000 0.714 14 K HN 0.690 nan 8.250 nan 0.000 0.438 15 G N -0.176 108.634 108.800 0.016 0.000 2.551 15 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 15 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 15 G C 1.472 176.383 174.900 0.018 0.000 1.137 15 G CA 0.573 45.682 45.100 0.016 0.000 0.798 15 G HN 0.392 nan 8.290 nan 0.000 0.536 16 A N 1.350 124.182 122.820 0.019 0.000 1.883 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.694 180.294 177.584 0.027 0.000 1.186 16 A CA 2.332 54.381 52.037 0.020 0.000 0.624 16 A CB -0.775 18.238 19.000 0.021 0.000 0.822 16 A HN 0.298 nan 8.150 nan 0.000 0.444 17 S N -0.588 115.134 115.700 0.036 0.000 2.359 17 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 17 S C 2.105 176.734 174.600 0.049 0.000 1.039 17 S CA 1.812 60.045 58.200 0.054 0.000 1.042 17 S CB -0.390 62.848 63.200 0.063 0.000 0.915 17 S HN 0.580 nan 8.310 nan 0.000 0.439 18 R N 1.325 121.846 120.500 0.036 0.000 2.091 18 R HA 0.038 4.378 4.340 -0.000 0.000 0.238 18 R C 2.366 178.675 176.300 0.014 0.000 1.136 18 R CA 1.474 57.590 56.100 0.026 0.000 0.959 18 R CB -0.325 29.988 30.300 0.021 0.000 0.856 18 R HN 0.336 nan 8.270 nan 0.000 0.437 19 R N -0.434 120.074 120.500 0.014 0.000 2.081 19 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 19 R C 2.301 178.603 176.300 0.004 0.000 1.131 19 R CA 1.683 57.787 56.100 0.007 0.000 0.960 19 R CB -0.460 29.845 30.300 0.008 0.000 0.856 19 R HN 0.211 nan 8.270 nan 0.000 0.436 20 L N 0.105 121.337 121.223 0.014 0.000 1.989 20 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 20 L C 2.482 179.355 176.870 0.006 0.000 1.071 20 L CA 1.575 56.425 54.840 0.016 0.000 0.749 20 L CB -0.393 41.687 42.059 0.035 0.000 0.890 20 L HN 0.110 nan 8.230 nan 0.000 0.431 21 R N -0.098 120.407 120.500 0.009 0.000 2.159 21 R HA -0.137 4.202 4.340 -0.000 0.000 0.237 21 R C 2.270 178.504 176.300 -0.110 0.000 1.131 21 R CA 1.121 57.192 56.100 -0.048 0.000 0.982 21 R CB -0.492 29.798 30.300 -0.017 0.000 0.868 21 R HN 0.386 nan 8.270 nan 0.000 0.453 22 A N 0.460 123.243 122.820 -0.061 0.000 2.121 22 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 22 A C 1.899 179.451 177.584 -0.054 0.000 1.154 22 A CA 1.442 53.444 52.037 -0.058 0.000 0.679 22 A CB -0.101 18.881 19.000 -0.031 0.000 0.795 22 A HN 0.347 nan 8.150 nan 0.000 0.458 23 A N -1.213 121.580 122.820 -0.044 0.000 2.470 23 A HA 0.431 4.751 4.320 -0.000 0.000 0.251 23 A C 0.391 177.962 177.584 -0.022 0.000 1.245 23 A CA 0.183 52.205 52.037 -0.025 0.000 0.932 23 A CB -0.395 18.598 19.000 -0.011 0.000 1.037 23 A HN 0.522 nan 8.150 nan 0.000 0.522 24 N N 0.196 118.857 118.700 -0.065 0.000 2.765 24 N HA -0.102 4.638 4.740 -0.000 0.000 0.254 24 N C -1.323 174.232 175.510 0.075 0.000 1.094 24 N CA 0.813 53.830 53.050 -0.055 0.000 0.680 24 N CB -0.630 37.869 38.487 0.020 0.000 0.902 24 N HN 0.316 nan 8.380 nan 0.000 0.557 25 K N 1.067 121.512 120.400 0.076 0.000 2.561 25 K HA 0.450 4.769 4.320 -0.000 0.000 0.254 25 K C -1.025 175.677 176.600 0.171 0.000 0.942 25 K CA -0.532 55.823 56.287 0.114 0.000 0.818 25 K CB 1.195 33.706 32.500 0.019 0.000 1.306 25 K HN 0.226 nan 8.250 nan 0.000 0.435 26 F N -0.134 119.892 119.950 0.127 0.000 2.495 26 F HA 0.644 5.171 4.527 -0.000 0.000 0.327 26 F C -2.497 173.381 175.800 0.131 0.000 1.103 26 F CA -2.821 55.264 58.000 0.142 0.000 0.949 26 F CB 1.109 40.222 39.000 0.189 0.000 1.142 26 F HN 0.153 nan 8.300 nan 0.000 0.457 27 P HA 0.287 nan 4.420 nan 0.000 0.267 27 P C -0.743 176.696 177.300 0.232 0.000 1.195 27 P CA 0.551 63.763 63.100 0.186 0.000 0.773 27 P CB 0.644 32.509 31.700 0.276 0.000 0.837 28 A N 1.300 124.242 122.820 0.204 0.000 2.522 28 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 28 A C -1.825 175.900 177.584 0.235 0.000 1.001 28 A CA -0.461 51.675 52.037 0.165 0.000 0.642 28 A CB 0.431 19.529 19.000 0.163 0.000 1.326 28 A HN 0.345 nan 8.150 nan 0.000 0.435 29 I N -1.203 119.534 120.570 0.280 0.000 2.865 29 I HA 0.793 4.963 4.170 -0.000 0.000 0.302 29 I C -0.636 175.596 176.117 0.191 0.000 1.140 29 I CA -0.786 60.664 61.300 0.250 0.000 1.021 29 I CB 1.632 39.832 38.000 0.333 0.000 1.233 29 I HN 0.561 nan 8.210 nan 0.000 0.427 30 I N 4.202 124.818 120.570 0.078 0.000 2.493 30 I HA 0.626 4.796 4.170 -0.000 0.000 0.298 30 I C -1.153 174.935 176.117 -0.048 0.000 0.998 30 I CA -0.759 60.497 61.300 -0.073 0.000 1.137 30 I CB 1.773 39.724 38.000 -0.081 0.000 1.310 30 I HN 0.708 nan 8.210 nan 0.000 0.445 31 Y N 2.634 122.989 120.300 0.092 0.000 2.609 31 Y HA 0.813 5.363 4.550 -0.000 0.000 0.336 31 Y C 0.062 175.993 175.900 0.052 0.000 1.129 31 Y CA -1.264 56.874 58.100 0.063 0.000 1.040 31 Y CB 0.361 38.859 38.460 0.063 0.000 1.310 31 Y HN 0.560 nan 8.280 nan 0.000 0.460 32 G N 0.045 109.000 108.800 0.258 0.000 2.509 32 G HA2 0.417 4.377 3.960 -0.000 0.000 0.269 32 G HA3 0.417 4.377 3.960 -0.000 0.000 0.269 32 G C 0.749 175.773 174.900 0.206 0.000 1.416 32 G CA -0.539 44.663 45.100 0.169 0.000 1.052 32 G HN 1.125 nan 8.290 nan 0.000 0.542 33 G N -1.216 107.658 108.800 0.123 0.000 2.408 33 G HA2 0.112 4.072 3.960 -0.000 0.000 0.215 33 G HA3 0.112 4.072 3.960 -0.000 0.000 0.215 33 G C 0.995 175.935 174.900 0.067 0.000 1.156 33 G CA 0.654 45.812 45.100 0.097 0.000 0.793 33 G HN 0.412 nan 8.290 nan 0.000 0.535 34 K N 0.108 120.544 120.400 0.060 0.000 2.702 34 K HA 0.211 4.531 4.320 -0.000 0.000 0.182 34 K C -0.780 175.846 176.600 0.043 0.000 1.167 34 K CA -0.027 56.283 56.287 0.038 0.000 1.128 34 K CB 1.205 33.721 32.500 0.026 0.000 0.838 34 K HN 0.200 nan 8.250 nan 0.000 0.491 35 E N 0.823 121.061 120.200 0.064 0.000 2.222 35 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 35 E C -0.516 176.135 176.600 0.084 0.000 0.963 35 E CA -0.617 55.820 56.400 0.061 0.000 0.837 35 E CB 1.273 31.009 29.700 0.059 0.000 1.183 35 E HN 0.222 nan 8.360 nan 0.000 0.403 36 A N 2.426 125.288 122.820 0.070 0.000 2.462 36 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 36 A C -2.088 175.569 177.584 0.121 0.000 1.076 36 A CA -1.139 50.943 52.037 0.076 0.000 0.773 36 A CB -0.680 18.351 19.000 0.052 0.000 1.010 36 A HN 0.409 nan 8.150 nan 0.000 0.493 37 P HA 0.069 nan 4.420 nan 0.000 0.263 37 P C -1.024 176.348 177.300 0.120 0.000 1.162 37 P CA 0.743 63.957 63.100 0.190 0.000 0.758 37 P CB 0.100 31.908 31.700 0.180 0.000 0.773 38 L N 1.944 123.233 121.223 0.109 0.000 2.316 38 L HA 0.526 4.866 4.340 -0.000 0.000 0.280 38 L C 0.394 177.306 176.870 0.070 0.000 1.006 38 L CA -1.014 53.865 54.840 0.064 0.000 0.836 38 L CB 1.627 43.702 42.059 0.026 0.000 1.221 38 L HN 0.327 nan 8.230 nan 0.000 0.418 39 A N 6.042 128.900 122.820 0.065 0.000 2.410 39 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 39 A C -0.038 177.566 177.584 0.033 0.000 1.232 39 A CA -0.183 51.895 52.037 0.068 0.000 0.893 39 A CB -0.410 18.626 19.000 0.061 0.000 1.131 39 A HN 0.706 nan 8.150 nan 0.000 0.530 40 I N -0.205 120.379 120.570 0.023 0.000 3.133 40 I HA 0.806 4.976 4.170 -0.000 0.000 0.311 40 I C -0.298 175.784 176.117 -0.058 0.000 1.072 40 I CA -1.115 60.169 61.300 -0.028 0.000 1.015 40 I CB 2.281 40.242 38.000 -0.065 0.000 1.233 40 I HN 0.651 nan 8.210 nan 0.000 0.473 41 E N 2.825 122.959 120.200 -0.109 0.000 2.316 41 E HA 0.548 4.898 4.350 -0.000 0.000 0.254 41 E C -1.660 174.800 176.600 -0.234 0.000 0.902 41 E CA -0.802 55.488 56.400 -0.182 0.000 0.801 41 E CB 1.637 31.271 29.700 -0.109 0.000 1.270 41 E HN 0.437 nan 8.360 nan 0.000 0.414 42 L N 1.488 122.438 121.223 -0.454 0.000 2.454 42 L HA 0.381 4.721 4.340 -0.000 0.000 0.256 42 L C 0.156 176.885 176.870 -0.236 0.000 1.136 42 L CA -0.496 54.130 54.840 -0.356 0.000 0.804 42 L CB 0.519 42.370 42.059 -0.346 0.000 1.181 42 L HN 0.571 nan 8.230 nan 0.000 0.469 43 D N -1.753 118.649 120.400 0.004 0.000 2.347 43 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 43 D C 0.874 177.367 176.300 0.321 0.000 1.149 43 D CA 0.087 54.163 54.000 0.127 0.000 0.850 43 D CB 0.632 41.485 40.800 0.087 0.000 1.061 43 D HN 0.569 nan 8.370 nan 0.000 0.487 44 H N 2.663 121.909 119.070 0.293 0.000 2.353 44 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 44 H C 1.296 176.711 175.328 0.144 0.000 1.090 44 H CA 2.078 58.333 56.048 0.345 0.000 1.327 44 H CB 0.321 30.247 29.762 0.274 0.000 1.383 44 H HN 0.529 nan 8.280 nan 0.000 0.508 45 D N -0.196 120.393 120.400 0.314 0.000 2.087 45 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 45 D C 2.182 178.542 176.300 0.100 0.000 0.993 45 D CA 2.304 56.413 54.000 0.181 0.000 0.828 45 D CB -0.100 40.777 40.800 0.127 0.000 0.968 45 D HN 0.648 nan 8.370 nan 0.000 0.448 46 K N -0.102 120.360 120.400 0.103 0.000 2.097 46 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 46 K C 2.101 178.748 176.600 0.079 0.000 1.050 46 K CA 1.043 57.380 56.287 0.083 0.000 0.938 46 K CB -0.538 32.015 32.500 0.089 0.000 0.718 46 K HN 0.046 nan 8.250 nan 0.000 0.442 47 V N 1.982 121.958 119.914 0.103 0.000 2.453 47 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 47 V C 2.527 178.546 176.094 -0.126 0.000 1.068 47 V CA 1.701 64.029 62.300 0.046 0.000 1.070 47 V CB -0.504 31.409 31.823 0.151 0.000 0.664 47 V HN 0.392 nan 8.190 nan 0.000 0.461 48 M N 0.169 119.691 119.600 -0.129 0.000 2.065 48 M HA -0.164 4.315 4.480 -0.000 0.000 0.259 48 M C 2.072 178.299 176.300 -0.123 0.000 1.069 48 M CA 1.760 56.961 55.300 -0.164 0.000 1.110 48 M CB -1.767 30.771 32.600 -0.103 0.000 1.328 48 M HN 0.437 nan 8.290 nan 0.000 0.405 49 N N 0.170 118.841 118.700 -0.049 0.000 2.166 49 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 49 N C 1.671 177.178 175.510 -0.005 0.000 1.019 49 N CA 1.373 54.414 53.050 -0.014 0.000 0.856 49 N CB -0.350 38.150 38.487 0.022 0.000 0.993 49 N HN 0.288 nan 8.380 nan 0.000 0.426 50 M N 1.297 120.899 119.600 0.004 0.000 2.099 50 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 50 M C 2.241 178.374 176.300 -0.278 0.000 1.067 50 M CA 1.309 56.663 55.300 0.089 0.000 1.124 50 M CB -0.545 32.275 32.600 0.366 0.000 1.353 50 M HN 0.220 nan 8.290 nan 0.000 0.410 51 Q N -0.467 118.865 119.800 -0.780 0.000 2.291 51 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 51 Q C 1.904 177.553 176.000 -0.586 0.000 0.970 51 Q CA 1.391 56.446 55.803 -1.248 0.000 0.876 51 Q CB -0.639 27.506 28.738 -0.989 0.000 0.935 51 Q HN 0.452 nan 8.270 nan 0.000 0.455 52 A N 1.701 124.359 122.820 -0.270 0.000 1.978 52 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 52 A C 0.857 178.425 177.584 -0.027 0.000 1.170 52 A CA 0.841 52.821 52.037 -0.094 0.000 0.636 52 A CB -0.277 18.693 19.000 -0.050 0.000 0.810 52 A HN 0.311 nan 8.150 nan 0.000 0.448 53 K N -0.689 119.703 120.400 -0.012 0.000 2.355 53 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 53 K C 1.167 177.795 176.600 0.046 0.000 1.003 53 K CA 0.089 56.420 56.287 0.074 0.000 0.957 53 K CB 0.653 33.296 32.500 0.238 0.000 0.939 53 K HN 0.198 nan 8.250 nan 0.000 0.482 54 A N 2.131 125.038 122.820 0.145 0.000 1.930 54 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 54 A C 2.050 179.752 177.584 0.196 0.000 1.176 54 A CA 1.254 53.435 52.037 0.240 0.000 0.632 54 A CB -0.384 18.731 19.000 0.191 0.000 0.819 54 A HN 0.987 nan 8.150 nan 0.000 0.445 55 E N -0.952 119.355 120.200 0.178 0.000 2.169 55 E HA -0.292 4.057 4.350 -0.000 0.000 0.202 55 E C 1.610 178.286 176.600 0.126 0.000 1.016 55 E CA 1.654 58.188 56.400 0.223 0.000 0.817 55 E CB -0.306 29.588 29.700 0.323 0.000 0.736 55 E HN 0.634 nan 8.360 nan 0.000 0.462 56 F N 0.115 119.828 119.950 -0.396 0.000 2.065 56 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 56 F C 1.576 177.027 175.800 -0.582 0.000 1.112 56 F CA 1.988 59.379 58.000 -1.014 0.000 1.212 56 F CB -0.290 38.016 39.000 -1.157 0.000 0.975 56 F HN 0.106 nan 8.300 nan 0.000 0.476 57 Y N -1.534 118.837 120.300 0.118 0.000 2.502 57 Y HA 0.125 4.675 4.550 -0.000 0.000 0.295 57 Y C 1.728 177.636 175.900 0.013 0.000 1.193 57 Y CA 0.313 58.451 58.100 0.064 0.000 1.295 57 Y CB -0.375 38.130 38.460 0.074 0.000 1.059 57 Y HN -0.069 nan 8.280 nan 0.000 0.514 58 S N -0.662 115.102 115.700 0.107 0.000 2.701 58 S HA 0.106 4.575 4.470 -0.000 0.000 0.242 58 S C -0.115 174.522 174.600 0.062 0.000 1.025 58 S CA -0.186 58.074 58.200 0.099 0.000 1.016 58 S CB 0.624 63.894 63.200 0.115 0.000 0.977 58 S HN 0.352 nan 8.310 nan 0.000 0.546 59 E N 1.609 121.822 120.200 0.022 0.000 2.552 59 E HA 0.124 4.474 4.350 -0.000 0.000 0.297 59 E C -0.487 176.105 176.600 -0.012 0.000 1.038 59 E CA -0.283 56.141 56.400 0.039 0.000 0.856 59 E CB 1.391 31.156 29.700 0.109 0.000 1.222 59 E HN 0.079 nan 8.360 nan 0.000 0.422 60 V N 1.548 121.459 119.914 -0.005 0.000 3.393 60 V HA 0.109 4.229 4.120 -0.000 0.000 0.296 60 V C 0.419 176.493 176.094 -0.034 0.000 1.204 60 V CA 0.187 62.466 62.300 -0.035 0.000 1.323 60 V CB -0.128 31.685 31.823 -0.016 0.000 1.017 60 V HN 0.532 nan 8.190 nan 0.000 0.511 61 L N 2.041 123.208 121.223 -0.094 0.000 2.352 61 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 61 L C 0.132 176.977 176.870 -0.041 0.000 1.034 61 L CA -0.517 54.279 54.840 -0.074 0.000 0.806 61 L CB 1.997 43.924 42.059 -0.220 0.000 1.244 61 L HN 0.852 nan 8.230 nan 0.000 0.447 62 T N 2.898 117.448 114.554 -0.007 0.000 2.934 62 T HA 0.559 4.909 4.350 -0.000 0.000 0.328 62 T C -0.391 174.286 174.700 -0.039 0.000 1.068 62 T CA -0.311 61.769 62.100 -0.033 0.000 1.018 62 T CB 0.492 69.342 68.868 -0.030 0.000 1.009 62 T HN 0.445 nan 8.240 nan 0.000 0.471 63 I N -0.545 119.981 120.570 -0.073 0.000 2.498 63 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 63 I C -0.570 175.502 176.117 -0.075 0.000 1.032 63 I CA -1.602 59.653 61.300 -0.077 0.000 1.073 63 I CB 1.874 39.795 38.000 -0.132 0.000 1.251 63 I HN 0.100 nan 8.210 nan 0.000 0.426 64 V N 6.279 126.161 119.914 -0.053 0.000 2.387 64 V HA 0.235 4.355 4.120 -0.000 0.000 0.260 64 V C 0.274 176.335 176.094 -0.056 0.000 1.054 64 V CA -0.294 61.978 62.300 -0.048 0.000 0.967 64 V CB 0.616 32.420 31.823 -0.031 0.000 1.036 64 V HN 0.547 nan 8.190 nan 0.000 0.481 65 V N 4.004 123.880 119.914 -0.063 0.000 2.448 65 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 65 V C 0.273 176.340 176.094 -0.046 0.000 1.025 65 V CA -0.500 61.762 62.300 -0.062 0.000 0.859 65 V CB 1.304 33.077 31.823 -0.083 0.000 0.988 65 V HN 0.951 nan 8.190 nan 0.000 0.431 66 D N 3.804 124.182 120.400 -0.036 0.000 2.945 66 D HA -0.167 4.472 4.640 -0.000 0.000 0.225 66 D C 1.287 177.572 176.300 -0.024 0.000 1.158 66 D CA 2.042 56.026 54.000 -0.027 0.000 0.805 66 D CB -1.163 39.622 40.800 -0.024 0.000 1.098 66 D HN 1.424 nan 8.370 nan 0.000 0.426 67 G N -0.767 108.018 108.800 -0.025 0.000 2.179 67 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 67 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 67 G C 0.333 175.220 174.900 -0.023 0.000 0.977 67 G CA 0.945 46.032 45.100 -0.021 0.000 0.641 67 G HN 0.785 nan 8.290 nan 0.000 0.533 68 K N -0.502 119.882 120.400 -0.026 0.000 2.313 68 K HA 0.833 5.153 4.320 -0.000 0.000 0.235 68 K C -0.789 175.790 176.600 -0.034 0.000 1.035 68 K CA -1.159 55.112 56.287 -0.027 0.000 0.868 68 K CB 1.709 34.195 32.500 -0.024 0.000 1.232 68 K HN -0.043 nan 8.250 nan 0.000 0.459 69 E N 0.733 120.912 120.200 -0.035 0.000 2.231 69 E HA 0.242 4.591 4.350 -0.000 0.000 0.277 69 E C 0.312 176.884 176.600 -0.048 0.000 0.999 69 E CA -0.499 55.876 56.400 -0.043 0.000 0.827 69 E CB 1.395 31.072 29.700 -0.039 0.000 1.101 69 E HN 0.561 nan 8.360 nan 0.000 0.393 70 I N 0.682 121.213 120.570 -0.065 0.000 3.873 70 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 70 I C -0.268 175.801 176.117 -0.079 0.000 1.186 70 I CA 0.291 61.549 61.300 -0.070 0.000 1.362 70 I CB -0.211 37.734 38.000 -0.091 0.000 1.432 70 I HN 0.494 nan 8.210 nan 0.000 0.454 71 K N 1.482 121.820 120.400 -0.104 0.000 5.768 71 K HA -0.030 4.290 4.320 -0.000 0.000 0.816 71 K C -0.601 175.925 176.600 -0.122 0.000 2.295 71 K CA 0.117 56.343 56.287 -0.102 0.000 1.687 71 K CB -0.824 31.638 32.500 -0.063 0.000 2.715 71 K HN 0.207 nan 8.250 nan 0.000 0.182 72 V N -1.173 118.643 119.914 -0.162 0.000 3.182 72 V HA 0.871 4.990 4.120 -0.000 0.000 0.311 72 V C -0.580 175.466 176.094 -0.079 0.000 1.221 72 V CA -0.663 61.547 62.300 -0.149 0.000 1.060 72 V CB 2.167 33.819 31.823 -0.285 0.000 1.164 72 V HN 0.698 nan 8.190 nan 0.000 0.466 73 K N 0.617 121.018 120.400 0.000 0.000 2.375 73 K HA 0.823 5.142 4.320 -0.000 0.000 0.249 73 K C -0.519 176.177 176.600 0.159 0.000 0.942 73 K CA 0.036 56.336 56.287 0.022 0.000 0.806 73 K CB 1.867 34.370 32.500 0.005 0.000 1.227 73 K HN 1.381 nan 8.250 nan 0.000 0.430 74 A N 3.902 126.800 122.820 0.130 0.000 2.438 74 A HA 0.185 4.505 4.320 -0.000 0.000 0.280 74 A C 0.117 177.731 177.584 0.049 0.000 1.160 74 A CA 0.116 52.242 52.037 0.149 0.000 0.821 74 A CB -0.093 19.019 19.000 0.186 0.000 1.101 74 A HN 0.876 nan 8.150 nan 0.000 0.515 75 Q N 1.704 121.472 119.800 -0.053 0.000 2.010 75 Q HA 0.083 4.422 4.340 -0.000 0.000 0.215 75 Q C -0.324 175.660 176.000 -0.027 0.000 0.984 75 Q CA 0.266 56.059 55.803 -0.016 0.000 0.853 75 Q CB 0.026 28.769 28.738 0.008 0.000 0.922 75 Q HN 0.766 nan 8.270 nan 0.000 0.478 76 D N -0.050 120.310 120.400 -0.067 0.000 2.385 76 D HA 0.431 5.071 4.640 -0.000 0.000 0.254 76 D C -1.224 175.026 176.300 -0.083 0.000 1.053 76 D CA -0.357 53.617 54.000 -0.044 0.000 0.992 76 D CB 2.313 43.115 40.800 0.003 0.000 1.145 76 D HN -0.035 nan 8.370 nan 0.000 0.523 77 V N 1.041 120.922 119.914 -0.055 0.000 2.577 77 V HA 0.151 4.270 4.120 -0.000 0.000 0.294 77 V C -1.319 174.747 176.094 -0.047 0.000 1.052 77 V CA -0.533 61.724 62.300 -0.073 0.000 0.891 77 V CB 1.607 33.390 31.823 -0.067 0.000 1.017 77 V HN 0.465 nan 8.190 nan 0.000 0.436 78 Q N 6.877 126.662 119.800 -0.024 0.000 2.566 78 Q HA 0.417 4.756 4.340 -0.000 0.000 0.221 78 Q C 0.444 176.420 176.000 -0.040 0.000 1.195 78 Q CA -0.620 55.186 55.803 0.005 0.000 0.967 78 Q CB 0.389 29.186 28.738 0.099 0.000 1.337 78 Q HN 0.856 nan 8.270 nan 0.000 0.553 79 R N 0.773 121.236 120.500 -0.061 0.000 2.583 79 R HA 0.277 4.616 4.340 -0.000 0.000 0.268 79 R C -0.184 176.100 176.300 -0.026 0.000 1.101 79 R CA -0.772 55.291 56.100 -0.062 0.000 1.180 79 R CB 0.365 30.621 30.300 -0.074 0.000 1.128 79 R HN 0.415 nan 8.270 nan 0.000 0.568 80 H N 0.349 119.348 119.070 -0.119 0.000 2.757 80 H HA 0.100 4.656 4.556 -0.000 0.000 0.370 80 H C -1.770 173.456 175.328 -0.170 0.000 1.172 80 H CA -1.408 54.541 56.048 -0.164 0.000 1.426 80 H CB 1.083 30.705 29.762 -0.234 0.000 1.438 80 H HN 0.398 nan 8.280 nan 0.000 0.612 81 P HA -0.040 nan 4.420 nan 0.000 0.230 81 P C -0.889 176.368 177.300 -0.071 0.000 1.158 81 P CA 1.327 64.234 63.100 -0.320 0.000 0.769 81 P CB 0.100 31.637 31.700 -0.272 0.000 0.807 82 Y N -5.017 115.275 120.300 -0.014 0.000 3.091 82 Y HA 0.457 5.007 4.550 -0.000 0.000 0.284 82 Y C -0.200 175.799 175.900 0.164 0.000 1.048 82 Y CA -0.920 57.225 58.100 0.074 0.000 1.290 82 Y CB -0.251 38.243 38.460 0.056 0.000 1.331 82 Y HN -0.329 nan 8.280 nan 0.000 0.597 83 K N 1.455 121.920 120.400 0.108 0.000 2.444 83 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 83 K C -2.764 173.847 176.600 0.019 0.000 0.993 83 K CA -2.073 54.248 56.287 0.057 0.000 0.847 83 K CB 2.679 35.143 32.500 -0.060 0.000 1.340 83 K HN -0.305 nan 8.250 nan 0.000 0.446 84 P HA 0.149 nan 4.420 nan 0.000 0.259 84 P C -0.920 176.300 177.300 -0.135 0.000 1.530 84 P CA -0.156 62.903 63.100 -0.069 0.000 1.022 84 P CB 0.239 31.894 31.700 -0.075 0.000 1.514 85 K N 0.610 120.943 120.400 -0.112 0.000 2.382 85 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 85 K C 0.400 176.924 176.600 -0.127 0.000 1.009 85 K CA -0.065 56.131 56.287 -0.151 0.000 0.970 85 K CB 0.508 33.001 32.500 -0.011 0.000 0.934 85 K HN 0.115 nan 8.250 nan 0.000 0.479 86 L N 1.943 123.004 121.223 -0.269 0.000 2.331 86 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 86 L C 0.529 177.380 176.870 -0.033 0.000 1.015 86 L CA -0.524 54.134 54.840 -0.303 0.000 0.807 86 L CB 1.353 42.891 42.059 -0.869 0.000 1.293 86 L HN 0.603 nan 8.230 nan 0.000 0.451 87 Q N -1.471 118.337 119.800 0.013 0.000 2.046 87 Q HA 0.239 4.578 4.340 -0.000 0.000 0.226 87 Q C -1.068 175.150 176.000 0.363 0.000 0.755 87 Q CA -0.099 55.829 55.803 0.209 0.000 0.924 87 Q CB 1.180 30.010 28.738 0.154 0.000 1.188 87 Q HN 0.539 nan 8.270 nan 0.000 0.450 88 H N -0.894 118.290 119.070 0.189 0.000 3.020 88 H HA 0.511 5.067 4.556 -0.000 0.000 0.303 88 H C -1.929 173.471 175.328 0.120 0.000 1.332 88 H CA -0.721 55.464 56.048 0.229 0.000 1.282 88 H CB 0.855 30.681 29.762 0.107 0.000 1.928 88 H HN -0.081 nan 8.280 nan 0.000 0.519 89 I N 2.984 123.152 120.570 -0.670 0.000 2.692 89 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 89 I C -0.843 174.713 176.117 -0.936 0.000 1.200 89 I CA -0.603 60.302 61.300 -0.658 0.000 1.036 89 I CB 1.935 39.558 38.000 -0.628 0.000 1.258 89 I HN 0.678 nan 8.210 nan 0.000 0.421 90 D N 5.929 125.989 120.400 -0.567 0.000 2.277 90 D HA 0.506 5.145 4.640 -0.000 0.000 0.249 90 D C -0.984 175.010 176.300 -0.510 0.000 1.134 90 D CA 0.488 54.336 54.000 -0.254 0.000 0.863 90 D CB 0.769 41.618 40.800 0.082 0.000 1.143 90 D HN 0.128 nan 8.370 nan 0.000 0.458 91 F N 1.323 121.152 119.950 -0.201 0.000 2.507 91 F HA 0.388 4.914 4.527 -0.000 0.000 0.325 91 F C -0.166 175.296 175.800 -0.563 0.000 1.116 91 F CA -1.284 56.553 58.000 -0.271 0.000 0.930 91 F CB 1.693 40.566 39.000 -0.213 0.000 1.146 91 F HN 0.056 nan 8.300 nan 0.000 0.447 92 V N 5.416 125.233 119.914 -0.162 0.000 2.370 92 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 92 V C -0.041 175.997 176.094 -0.093 0.000 1.023 92 V CA -0.747 61.407 62.300 -0.243 0.000 0.857 92 V CB 1.255 33.075 31.823 -0.006 0.000 0.985 92 V HN 0.793 nan 8.190 nan 0.000 0.443 93 R N 5.302 125.736 120.500 -0.109 0.000 2.446 93 R HA 0.511 4.851 4.340 -0.000 0.000 0.325 93 R C -0.175 176.108 176.300 -0.028 0.000 0.997 93 R CA 0.970 57.029 56.100 -0.067 0.000 1.010 93 R CB 0.084 30.356 30.300 -0.047 0.000 0.946 93 R HN 0.993 nan 8.270 nan 0.000 0.422 94 A N 0.000 122.800 122.820 -0.034 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 94 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486