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 2uuc_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -1.686 118.885 120.570 0.002 0.000 2.478 4 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 4 I C -0.338 175.780 176.117 0.002 0.000 1.042 4 I CA -0.906 60.395 61.300 0.001 0.000 1.067 4 I CB 2.184 40.184 38.000 0.001 0.000 1.233 4 I HN 0.594 nan 8.210 nan 0.000 0.431 5 R N 7.053 127.555 120.500 0.002 0.000 2.287 5 R HA 0.526 4.866 4.340 -0.000 0.000 0.327 5 R C -1.278 175.024 176.300 0.003 0.000 1.109 5 R CA -0.556 55.546 56.100 0.003 0.000 1.013 5 R CB 0.429 30.731 30.300 0.003 0.000 1.126 5 R HN 0.790 nan 8.270 nan 0.000 0.503 6 I N 0.611 121.182 120.570 0.003 0.000 2.474 6 I HA 0.513 4.683 4.170 -0.000 0.000 0.294 6 I C -0.391 175.728 176.117 0.004 0.000 1.005 6 I CA -0.799 60.502 61.300 0.002 0.000 1.113 6 I CB 1.675 39.675 38.000 0.000 0.000 1.289 6 I HN 0.235 nan 8.210 nan 0.000 0.436 7 K N 4.875 125.277 120.400 0.003 0.000 2.185 7 K HA 0.839 5.159 4.320 -0.000 0.000 0.240 7 K C -1.412 175.190 176.600 0.004 0.000 0.983 7 K CA -0.882 55.409 56.287 0.006 0.000 0.873 7 K CB 1.640 34.144 32.500 0.007 0.000 1.118 7 K HN 0.647 nan 8.250 nan 0.000 0.441 8 L N 2.928 124.157 121.223 0.009 0.000 2.476 8 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 8 L C -0.996 175.884 176.870 0.017 0.000 0.965 8 L CA -0.802 54.042 54.840 0.006 0.000 0.845 8 L CB 1.896 43.961 42.059 0.010 0.000 1.259 8 L HN 0.657 nan 8.230 nan 0.000 0.403 9 R N 2.074 122.574 120.500 -0.001 0.000 2.515 9 R HA 0.874 5.214 4.340 -0.000 0.000 0.291 9 R C -0.925 175.345 176.300 -0.050 0.000 1.046 9 R CA -0.553 55.552 56.100 0.009 0.000 0.914 9 R CB 2.186 32.492 30.300 0.009 0.000 1.191 9 R HN 0.610 nan 8.270 nan 0.000 0.435 10 G N 1.174 109.971 108.800 -0.005 0.000 3.021 10 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 10 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 10 G C -0.675 174.295 174.900 0.117 0.000 1.291 10 G CA -0.884 44.144 45.100 -0.121 0.000 0.834 10 G HN 0.482 nan 8.290 nan 0.000 0.564 11 F N -0.882 119.144 119.950 0.127 0.000 2.720 11 F HA 0.294 4.821 4.527 -0.000 0.000 0.301 11 F C 0.558 176.460 175.800 0.169 0.000 1.103 11 F CA -0.344 57.765 58.000 0.182 0.000 1.291 11 F CB 1.282 40.346 39.000 0.107 0.000 1.086 11 F HN 0.122 nan 8.300 nan 0.000 0.592 12 D N 0.828 121.349 120.400 0.201 0.000 2.392 12 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 12 D C 1.117 177.311 176.300 -0.177 0.000 1.074 12 D CA -0.086 53.916 54.000 0.004 0.000 0.838 12 D CB 0.607 41.395 40.800 -0.021 0.000 1.067 12 D HN 0.361 nan 8.370 nan 0.000 0.511 13 H N 3.345 122.143 119.070 -0.453 0.000 2.491 13 H HA -0.016 4.540 4.556 -0.000 0.000 0.290 13 H C 0.784 175.991 175.328 -0.201 0.000 1.050 13 H CA 0.712 56.444 56.048 -0.527 0.000 1.309 13 H CB 0.503 29.852 29.762 -0.688 0.000 1.392 13 H HN 0.299 nan 8.280 nan 0.000 0.554 14 K N 0.245 120.210 120.400 -0.726 0.000 2.186 14 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 14 K C 2.068 178.548 176.600 -0.201 0.000 1.052 14 K CA 0.921 56.935 56.287 -0.455 0.000 0.965 14 K CB 0.361 32.577 32.500 -0.474 0.000 0.746 14 K HN 0.200 nan 8.250 nan 0.000 0.457 15 T N 1.946 116.398 114.554 -0.171 0.000 2.777 15 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 15 T C 1.771 176.434 174.700 -0.063 0.000 1.040 15 T CA 0.824 62.868 62.100 -0.094 0.000 1.141 15 T CB -0.028 68.796 68.868 -0.073 0.000 0.868 15 T HN 0.106 nan 8.240 nan 0.000 0.444 16 L N 0.986 122.175 121.223 -0.055 0.000 2.017 16 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 16 L C 2.293 179.157 176.870 -0.010 0.000 1.073 16 L CA 1.305 56.134 54.840 -0.017 0.000 0.745 16 L CB -0.553 41.516 42.059 0.016 0.000 0.894 16 L HN 0.207 nan 8.230 nan 0.000 0.432 17 D N -0.148 120.245 120.400 -0.011 0.000 2.351 17 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 17 D C 1.790 178.085 176.300 -0.009 0.000 0.968 17 D CA 1.129 55.132 54.000 0.005 0.000 0.899 17 D CB 0.255 41.070 40.800 0.026 0.000 0.907 17 D HN 0.377 nan 8.370 nan 0.000 0.514 18 A N 0.239 123.043 122.820 -0.026 0.000 1.881 18 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 18 A C 2.300 179.873 177.584 -0.017 0.000 1.239 18 A CA 0.541 52.563 52.037 -0.025 0.000 0.629 18 A CB -0.299 18.678 19.000 -0.038 0.000 0.906 18 A HN 0.097 nan 8.150 nan 0.000 0.460 19 S N 0.627 116.315 115.700 -0.020 0.000 2.465 19 S HA -0.021 4.449 4.470 -0.000 0.000 0.241 19 S C 1.933 176.528 174.600 -0.008 0.000 1.000 19 S CA 1.048 59.239 58.200 -0.015 0.000 0.964 19 S CB -0.325 62.865 63.200 -0.017 0.000 0.763 19 S HN 0.734 nan 8.310 nan 0.000 0.512 20 A N 1.364 124.182 122.820 -0.004 0.000 1.844 20 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 20 A C 1.981 179.566 177.584 0.002 0.000 1.221 20 A CA 0.926 52.964 52.037 0.003 0.000 0.607 20 A CB -0.780 18.226 19.000 0.010 0.000 0.878 20 A HN 0.355 nan 8.150 nan 0.000 0.451 21 Q N -0.103 119.697 119.800 0.001 0.000 2.576 21 Q HA -0.115 4.225 4.340 -0.000 0.000 0.218 21 Q C 1.694 177.692 176.000 -0.002 0.000 0.983 21 Q CA 1.586 57.389 55.803 0.000 0.000 0.920 21 Q CB -0.289 28.448 28.738 -0.000 0.000 0.973 21 Q HN 0.715 nan 8.270 nan 0.000 0.528 22 K N -0.603 119.794 120.400 -0.004 0.000 2.108 22 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 22 K C 1.418 178.016 176.600 -0.003 0.000 1.036 22 K CA 0.585 56.869 56.287 -0.005 0.000 0.965 22 K CB 0.017 32.512 32.500 -0.008 0.000 0.804 22 K HN 0.217 nan 8.250 nan 0.000 0.454 23 I N 1.767 122.335 120.570 -0.003 0.000 3.241 23 I HA -0.157 4.013 4.170 -0.000 0.000 0.280 23 I C 1.533 177.650 176.117 -0.000 0.000 1.320 23 I CA 0.314 61.613 61.300 -0.002 0.000 1.413 23 I CB 0.161 38.160 38.000 -0.001 0.000 1.060 23 I HN 0.018 nan 8.210 nan 0.000 0.500 24 V N -0.087 119.828 119.914 0.001 0.000 2.685 24 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 24 V C 2.299 178.393 176.094 0.001 0.000 1.054 24 V CA 1.064 63.365 62.300 0.002 0.000 1.076 24 V CB -0.249 31.576 31.823 0.003 0.000 0.725 24 V HN 0.305 nan 8.190 nan 0.000 0.467 25 E N 1.404 121.604 120.200 0.000 0.000 2.033 25 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 25 E C 1.952 178.551 176.600 -0.001 0.000 0.979 25 E CA 1.291 57.691 56.400 -0.000 0.000 0.802 25 E CB -0.520 29.180 29.700 -0.001 0.000 0.763 25 E HN 0.466 nan 8.360 nan 0.000 0.449 26 A N 0.524 123.343 122.820 -0.001 0.000 2.190 26 A HA 0.319 4.639 4.320 -0.000 0.000 0.226 26 A C 1.242 178.825 177.584 -0.001 0.000 1.402 26 A CA 1.052 53.088 52.037 -0.002 0.000 1.288 26 A CB -0.567 18.431 19.000 -0.003 0.000 0.833 26 A HN 0.223 nan 8.150 nan 0.000 0.564 27 A N -0.932 121.887 122.820 -0.000 0.000 1.535 27 A HA 0.228 4.548 4.320 -0.000 0.000 0.215 27 A C 1.757 179.341 177.584 0.001 0.000 1.813 27 A CA 0.428 52.465 52.037 0.000 0.000 1.373 27 A CB -0.170 18.830 19.000 0.001 0.000 1.304 27 A HN 0.338 nan 8.150 nan 0.000 0.391 28 R N 0.943 121.444 120.500 0.001 0.000 2.113 28 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 28 R C 2.078 178.379 176.300 0.001 0.000 1.142 28 R CA 2.144 58.245 56.100 0.001 0.000 0.953 28 R CB -0.369 29.932 30.300 0.001 0.000 0.860 28 R HN 0.668 nan 8.270 nan 0.000 0.438 29 R N 0.062 120.563 120.500 0.000 0.000 2.310 29 R HA 0.077 4.417 4.340 -0.000 0.000 0.202 29 R C 0.866 177.166 176.300 -0.000 0.000 0.933 29 R CA 1.159 57.259 56.100 0.000 0.000 1.054 29 R CB 0.359 30.659 30.300 -0.000 0.000 0.985 29 R HN 0.134 nan 8.270 nan 0.000 0.489 30 S N -1.429 114.271 115.700 -0.000 0.000 2.819 30 S HA 0.433 4.903 4.470 -0.000 0.000 0.249 30 S C 0.336 174.936 174.600 -0.000 0.000 1.030 30 S CA -0.133 58.067 58.200 -0.000 0.000 1.052 30 S CB 1.354 64.554 63.200 -0.001 0.000 1.017 30 S HN 0.471 nan 8.310 nan 0.000 0.576 31 G N 0.733 109.533 108.800 0.000 0.000 2.428 31 G HA2 0.615 4.575 3.960 -0.000 0.000 0.305 31 G HA3 0.615 4.575 3.960 -0.000 0.000 0.305 31 G C -0.552 174.349 174.900 0.001 0.000 1.260 31 G CA -0.253 44.847 45.100 0.000 0.000 0.853 31 G HN 0.734 nan 8.290 nan 0.000 0.480 32 A N -0.359 122.461 122.820 0.001 0.000 2.567 32 A HA 0.302 4.622 4.320 -0.000 0.000 0.236 32 A C 1.591 179.176 177.584 0.002 0.000 1.088 32 A CA 1.100 53.138 52.037 0.001 0.000 0.776 32 A CB 0.084 19.084 19.000 0.001 0.000 1.033 32 A HN 0.688 nan 8.150 nan 0.000 0.513 33 Q N -0.625 119.177 119.800 0.002 0.000 2.308 33 Q HA -0.066 4.274 4.340 -0.000 0.000 0.209 33 Q C 0.252 176.254 176.000 0.003 0.000 0.985 33 Q CA 1.298 57.102 55.803 0.002 0.000 0.881 33 Q CB -0.853 27.886 28.738 0.002 0.000 0.917 33 Q HN 1.016 nan 8.270 nan 0.000 0.443 34 V N 0.004 119.919 119.914 0.003 0.000 3.532 34 V HA -0.221 3.899 4.120 -0.000 0.000 0.505 34 V C 0.659 176.755 176.094 0.004 0.000 0.682 34 V CA 0.827 63.129 62.300 0.003 0.000 2.056 34 V CB -1.185 30.640 31.823 0.003 0.000 2.484 34 V HN 0.381 nan 8.190 nan 0.000 0.509 35 S N 3.355 119.058 115.700 0.004 0.000 2.786 35 S HA 0.407 4.877 4.470 -0.000 0.000 0.223 35 S C 1.029 175.633 174.600 0.006 0.000 0.956 35 S CA 1.485 59.688 58.200 0.005 0.000 0.961 35 S CB -1.018 62.185 63.200 0.005 0.000 0.784 35 S HN 2.681 nan 8.310 nan 0.000 0.519 36 G N 2.259 111.063 108.800 0.006 0.000 2.939 36 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.278 36 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.278 36 G C -2.999 171.907 174.900 0.010 0.000 1.487 36 G CA -0.445 44.659 45.100 0.008 0.000 0.935 36 G HN 0.376 nan 8.290 nan 0.000 0.553 37 P HA 0.472 nan 4.420 nan 0.000 0.295 37 P C 0.112 177.423 177.300 0.019 0.000 1.354 37 P CA -0.387 62.721 63.100 0.015 0.000 0.814 37 P CB 0.405 32.114 31.700 0.016 0.000 0.935 38 I N 3.093 123.674 120.570 0.019 0.000 2.359 38 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 38 I C -2.337 173.796 176.117 0.028 0.000 0.987 38 I CA -3.308 58.004 61.300 0.021 0.000 1.225 38 I CB 1.894 39.904 38.000 0.016 0.000 1.366 38 I HN 0.081 nan 8.210 nan 0.000 0.466 39 P HA 0.300 nan 4.420 nan 0.000 0.274 39 P C -0.550 176.772 177.300 0.037 0.000 1.470 39 P CA -0.176 62.950 63.100 0.043 0.000 1.001 39 P CB 0.781 32.508 31.700 0.045 0.000 1.332 40 L N 6.242 127.487 121.223 0.037 0.000 2.416 40 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 40 L C -1.322 175.563 176.870 0.025 0.000 1.161 40 L CA -1.913 52.943 54.840 0.027 0.000 0.845 40 L CB -0.045 42.029 42.059 0.025 0.000 1.119 40 L HN 0.200 nan 8.230 nan 0.000 0.464 41 P HA -0.058 nan 4.420 nan 0.000 0.264 41 P C -0.389 176.905 177.300 -0.010 0.000 1.179 41 P CA 0.029 63.130 63.100 0.001 0.000 0.763 41 P CB 0.236 31.933 31.700 -0.005 0.000 0.806 42 T N 3.161 117.694 114.554 -0.034 0.000 2.899 42 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 42 T C 0.606 175.258 174.700 -0.080 0.000 1.033 42 T CA -0.276 61.770 62.100 -0.090 0.000 1.084 42 T CB 0.488 69.232 68.868 -0.207 0.000 0.979 42 T HN 0.404 nan 8.240 nan 0.000 0.532 43 R N 2.130 122.583 120.500 -0.078 0.000 2.288 43 R HA 0.504 4.844 4.340 -0.000 0.000 0.326 43 R C -1.353 174.909 176.300 -0.064 0.000 0.959 43 R CA -0.466 55.603 56.100 -0.051 0.000 0.834 43 R CB 0.456 30.747 30.300 -0.015 0.000 1.157 43 R HN 0.416 nan 8.270 nan 0.000 0.470 44 V N 4.980 124.850 119.914 -0.074 0.000 2.509 44 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 44 V C 0.223 176.263 176.094 -0.090 0.000 1.047 44 V CA -0.523 61.730 62.300 -0.079 0.000 0.952 44 V CB 1.406 33.180 31.823 -0.081 0.000 0.988 44 V HN 0.701 nan 8.190 nan 0.000 0.469 45 R N 4.378 124.820 120.500 -0.096 0.000 2.476 45 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 45 R C -0.633 175.489 176.300 -0.296 0.000 0.965 45 R CA -0.666 55.318 56.100 -0.192 0.000 0.867 45 R CB 1.197 31.422 30.300 -0.126 0.000 1.176 45 R HN 0.744 nan 8.270 nan 0.000 0.447 46 R N 3.341 123.584 120.500 -0.429 0.000 2.643 46 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 46 R C -1.032 174.832 176.300 -0.728 0.000 0.995 46 R CA -0.531 55.337 56.100 -0.386 0.000 1.032 46 R CB 1.262 31.396 30.300 -0.277 0.000 1.126 46 R HN 0.366 nan 8.270 nan 0.000 0.505 47 F N -0.206 119.786 119.950 0.070 0.000 2.579 47 F HA 0.282 4.809 4.527 -0.000 0.000 0.325 47 F C -0.128 175.790 175.800 0.197 0.000 1.162 47 F CA -0.645 57.438 58.000 0.138 0.000 0.946 47 F CB 2.338 41.459 39.000 0.201 0.000 1.211 47 F HN 0.243 nan 8.300 nan 0.000 0.447 48 T N 3.381 118.110 114.554 0.291 0.000 2.797 48 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 48 T C -1.141 173.676 174.700 0.194 0.000 0.991 48 T CA -0.671 61.622 62.100 0.321 0.000 0.979 48 T CB 1.814 70.880 68.868 0.329 0.000 0.943 48 T HN 0.451 nan 8.240 nan 0.000 0.444 49 V N 4.691 124.672 119.914 0.112 0.000 2.932 49 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 49 V C -0.754 175.361 176.094 0.036 0.000 1.147 49 V CA -1.144 61.220 62.300 0.107 0.000 0.951 49 V CB 1.723 33.666 31.823 0.200 0.000 1.031 49 V HN 0.897 nan 8.190 nan 0.000 0.426 50 I N 6.693 127.285 120.570 0.038 0.000 2.752 50 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 50 I C 1.724 177.861 176.117 0.034 0.000 1.197 50 I CA 0.282 61.595 61.300 0.021 0.000 1.432 50 I CB 0.397 38.415 38.000 0.030 0.000 1.359 50 I HN 0.727 nan 8.210 nan 0.000 0.571 51 R N 4.376 124.881 120.500 0.010 0.000 2.070 51 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 51 R C 1.145 177.476 176.300 0.052 0.000 1.138 51 R CA 1.124 57.235 56.100 0.017 0.000 0.936 51 R CB -0.442 29.845 30.300 -0.021 0.000 0.839 51 R HN 0.818 nan 8.270 nan 0.000 0.429 52 G N 1.133 109.974 108.800 0.069 0.000 2.539 52 G HA2 0.132 4.092 3.960 -0.000 0.000 0.258 52 G HA3 0.132 4.092 3.960 -0.000 0.000 0.258 52 G C -1.586 173.400 174.900 0.143 0.000 1.202 52 G CA -1.010 44.161 45.100 0.119 0.000 0.851 52 G HN 0.107 nan 8.290 nan 0.000 0.556 53 P HA 0.037 nan 4.420 nan 0.000 0.225 53 P C -0.156 177.287 177.300 0.238 0.000 1.156 53 P CA 0.660 63.855 63.100 0.160 0.000 0.787 53 P CB 0.299 32.078 31.700 0.131 0.000 0.802 54 F N 1.175 121.165 119.950 0.066 0.000 2.569 54 F HA 0.392 4.919 4.527 0.000 0.000 0.312 54 F C 0.747 176.531 175.800 -0.028 0.000 1.109 54 F CA -0.925 57.086 58.000 0.019 0.000 0.919 54 F CB 1.544 40.547 39.000 0.005 0.000 1.211 54 F HN -0.113 nan 8.300 nan 0.000 0.446 55 K N 3.783 123.788 120.400 -0.658 0.000 2.235 55 K HA -0.347 3.973 4.320 -0.000 0.000 0.171 55 K C -0.417 176.047 176.600 -0.227 0.000 1.512 55 K CA 1.452 57.394 56.287 -0.575 0.000 0.674 55 K CB -1.241 30.785 32.500 -0.790 0.000 0.602 55 K HN 0.978 nan 8.250 nan 0.000 0.948 56 H N -1.505 117.510 119.070 -0.092 0.000 2.756 56 H HA -0.089 4.467 4.556 -0.000 0.000 0.315 56 H C 0.569 175.866 175.328 -0.051 0.000 1.210 56 H CA 1.245 57.268 56.048 -0.042 0.000 1.150 56 H CB -1.329 28.430 29.762 -0.005 0.000 1.463 56 H HN 0.544 nan 8.280 nan 0.000 0.427 57 K N 1.310 121.711 120.400 0.002 0.000 2.687 57 K HA -0.053 4.267 4.320 -0.000 0.000 0.197 57 K C 0.517 177.115 176.600 -0.004 0.000 1.018 57 K CA 0.655 56.933 56.287 -0.015 0.000 1.035 57 K CB 0.182 32.653 32.500 -0.049 0.000 0.834 57 K HN 0.370 nan 8.250 nan 0.000 0.496 58 D N -1.272 119.137 120.400 0.015 0.000 2.571 58 D HA 0.109 4.749 4.640 -0.000 0.000 0.239 58 D C 0.322 176.606 176.300 -0.027 0.000 1.267 58 D CA 0.211 54.208 54.000 -0.006 0.000 0.823 58 D CB 0.892 41.694 40.800 0.002 0.000 1.056 58 D HN 0.288 nan 8.370 nan 0.000 0.494 59 S N -0.330 115.347 115.700 -0.037 0.000 2.811 59 S HA 0.107 4.577 4.470 -0.000 0.000 0.237 59 S C 1.360 175.883 174.600 -0.129 0.000 1.038 59 S CA -0.091 58.066 58.200 -0.073 0.000 0.881 59 S CB 1.432 64.596 63.200 -0.060 0.000 0.815 59 S HN -0.071 nan 8.310 nan 0.000 0.582 60 R N 1.182 121.614 120.500 -0.114 0.000 1.373 60 R HA -0.240 4.100 4.340 -0.000 0.000 0.053 60 R C 0.241 176.373 176.300 -0.280 0.000 0.951 60 R CA 2.118 58.113 56.100 -0.175 0.000 1.972 60 R CB -2.242 27.917 30.300 -0.235 0.000 0.285 60 R HN 0.883 nan 8.270 nan 0.000 0.723 61 E N 1.314 121.288 120.200 -0.378 0.000 7.375 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.453 61 E C -1.147 175.090 176.600 -0.605 0.000 0.326 61 E CA 1.244 57.368 56.400 -0.459 0.000 0.628 61 E CB -0.195 29.264 29.700 -0.402 0.000 0.945 61 E HN 0.588 nan 8.360 nan 0.000 0.319 62 H N 3.020 121.837 119.070 -0.423 0.000 2.463 62 H HA 0.581 5.137 4.556 0.000 0.000 0.332 62 H C -0.516 174.567 175.328 -0.408 0.000 1.127 62 H CA -0.624 55.215 56.048 -0.347 0.000 1.238 62 H CB 0.887 30.567 29.762 -0.137 0.000 1.478 62 H HN 0.262 nan 8.280 nan 0.000 0.499 63 F N 1.469 121.572 119.950 0.256 0.000 2.529 63 F HA 0.249 4.776 4.527 -0.000 0.000 0.320 63 F C -0.342 175.605 175.800 0.245 0.000 1.118 63 F CA -0.939 57.182 58.000 0.201 0.000 0.915 63 F CB 1.919 41.022 39.000 0.172 0.000 1.161 63 F HN 0.568 nan 8.300 nan 0.000 0.445 64 E N 2.729 123.138 120.200 0.349 0.000 2.266 64 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 64 E C -1.866 174.830 176.600 0.161 0.000 0.879 64 E CA -1.193 55.335 56.400 0.215 0.000 0.762 64 E CB 2.911 32.660 29.700 0.082 0.000 1.199 64 E HN 0.462 nan 8.360 nan 0.000 0.422 65 L N 3.075 124.379 121.223 0.135 0.000 2.324 65 L HA 0.392 4.732 4.340 -0.000 0.000 0.274 65 L C -0.989 175.826 176.870 -0.092 0.000 1.012 65 L CA -0.542 54.267 54.840 -0.053 0.000 0.859 65 L CB 0.675 42.704 42.059 -0.051 0.000 1.224 65 L HN 0.547 nan 8.230 nan 0.000 0.429 66 R N 3.142 123.599 120.500 -0.073 0.000 2.265 66 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 66 R C -0.463 175.871 176.300 0.056 0.000 1.006 66 R CA -0.513 55.550 56.100 -0.061 0.000 0.880 66 R CB 0.765 30.998 30.300 -0.111 0.000 1.077 66 R HN 0.484 nan 8.270 nan 0.000 0.454 67 T N 4.133 118.725 114.554 0.063 0.000 2.811 67 T HA 0.164 4.514 4.350 -0.000 0.000 0.309 67 T C -0.095 174.623 174.700 0.030 0.000 1.005 67 T CA -0.510 61.728 62.100 0.230 0.000 0.955 67 T CB -0.010 68.993 68.868 0.225 0.000 0.970 67 T HN 0.345 nan 8.240 nan 0.000 0.496 68 H N 3.385 122.555 119.070 0.167 0.000 2.615 68 H HA 0.300 4.856 4.556 -0.000 0.000 0.363 68 H C 0.150 175.523 175.328 0.076 0.000 1.148 68 H CA -0.279 55.836 56.048 0.111 0.000 1.401 68 H CB 0.875 30.715 29.762 0.130 0.000 1.461 68 H HN 0.444 nan 8.280 nan 0.000 0.588 69 N N 2.149 120.942 118.700 0.155 0.000 2.238 69 N HA 0.310 5.050 4.740 -0.000 0.000 0.302 69 N C -0.411 175.150 175.510 0.084 0.000 1.072 69 N CA -0.733 52.374 53.050 0.094 0.000 0.792 69 N CB 2.317 40.837 38.487 0.055 0.000 1.425 69 N HN 0.383 nan 8.380 nan 0.000 0.478 70 R N 1.258 121.794 120.500 0.060 0.000 2.575 70 R HA 0.481 4.821 4.340 -0.000 0.000 0.293 70 R C -1.086 175.232 176.300 0.030 0.000 0.983 70 R CA -0.726 55.401 56.100 0.045 0.000 0.887 70 R CB 1.949 32.274 30.300 0.041 0.000 1.184 70 R HN 0.427 nan 8.270 nan 0.000 0.445 71 L N 3.120 124.358 121.223 0.025 0.000 2.385 71 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 71 L C -1.240 175.639 176.870 0.015 0.000 0.990 71 L CA -0.789 54.062 54.840 0.018 0.000 0.821 71 L CB 2.139 44.208 42.059 0.017 0.000 1.279 71 L HN 0.312 nan 8.230 nan 0.000 0.412 72 V N 3.836 123.757 119.914 0.011 0.000 2.808 72 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 72 V C -1.362 174.736 176.094 0.006 0.000 1.099 72 V CA -0.772 61.533 62.300 0.009 0.000 0.920 72 V CB 2.566 34.394 31.823 0.008 0.000 1.014 72 V HN 0.679 nan 8.190 nan 0.000 0.425 73 D N 3.596 123.999 120.400 0.006 0.000 2.757 73 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 73 D C -0.683 175.619 176.300 0.004 0.000 1.168 73 D CA -0.131 53.871 54.000 0.004 0.000 0.870 73 D CB 2.509 43.312 40.800 0.005 0.000 1.411 73 D HN 0.368 nan 8.370 nan 0.000 0.525 74 I N 3.454 124.026 120.570 0.003 0.000 2.307 74 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 74 I C 0.976 177.094 176.117 0.002 0.000 1.054 74 I CA -0.805 60.496 61.300 0.002 0.000 1.218 74 I CB 0.618 38.619 38.000 0.002 0.000 1.398 74 I HN 0.315 nan 8.210 nan 0.000 0.475 75 I N 4.443 125.015 120.570 0.002 0.000 2.992 75 I HA 0.120 4.290 4.170 -0.000 0.000 0.309 75 I C -0.372 175.746 176.117 0.001 0.000 1.170 75 I CA 0.601 61.902 61.300 0.002 0.000 1.862 75 I CB -0.873 37.129 38.000 0.002 0.000 1.579 75 I HN 0.639 nan 8.210 nan 0.000 0.885 76 N N 4.922 123.623 118.700 0.001 0.000 7.727 76 N HA -0.035 4.705 4.740 -0.000 0.000 0.053 76 N C -2.640 172.870 175.510 0.001 0.000 1.307 76 N CA -0.590 52.460 53.050 0.001 0.000 1.826 76 N CB 0.227 38.715 38.487 0.001 0.000 0.907 76 N HN 0.297 nan 8.380 nan 0.000 1.269 77 P HA -0.050 nan 4.420 nan 0.000 0.277 77 P C -0.371 176.929 177.300 0.000 0.000 1.617 77 P CA 0.032 63.133 63.100 0.000 0.000 0.829 77 P CB -0.549 31.151 31.700 0.000 0.000 1.774 78 N N 1.673 120.373 118.700 0.000 0.000 2.131 78 N HA -0.121 4.619 4.740 -0.000 0.000 0.276 78 N C 1.356 176.866 175.510 -0.000 0.000 1.295 78 N CA 0.632 53.682 53.050 0.000 0.000 0.818 78 N CB 0.531 39.018 38.487 0.000 0.000 1.049 78 N HN 0.337 nan 8.380 nan 0.000 0.484 79 R N 2.140 122.640 120.500 -0.000 0.000 2.275 79 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 79 R C 1.510 177.810 176.300 -0.001 0.000 0.989 79 R CA 0.467 56.567 56.100 -0.001 0.000 1.016 79 R CB 0.157 30.457 30.300 -0.001 0.000 0.918 79 R HN 0.354 nan 8.270 nan 0.000 0.473 80 K N 0.534 120.934 120.400 -0.001 0.000 2.314 80 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 80 K C 1.443 178.043 176.600 -0.001 0.000 1.045 80 K CA 1.202 57.489 56.287 -0.001 0.000 0.988 80 K CB 0.230 32.730 32.500 -0.000 0.000 0.783 80 K HN -0.091 nan 8.250 nan 0.000 0.484 81 T N 0.947 115.501 114.554 -0.001 0.000 2.894 81 T HA 0.075 4.425 4.350 -0.000 0.000 0.258 81 T C 1.623 176.322 174.700 -0.001 0.000 1.043 81 T CA 1.035 63.134 62.100 -0.001 0.000 1.141 81 T CB -0.152 68.716 68.868 -0.000 0.000 0.873 81 T HN 0.106 nan 8.240 nan 0.000 0.449 82 I N 1.332 121.901 120.570 -0.001 0.000 2.597 82 I HA -0.222 3.948 4.170 -0.000 0.000 0.262 82 I C 2.246 178.362 176.117 -0.002 0.000 1.194 82 I CA 0.997 62.295 61.300 -0.002 0.000 1.437 82 I CB -0.475 37.524 38.000 -0.002 0.000 1.096 82 I HN 0.254 nan 8.210 nan 0.000 0.451 83 E N 1.120 121.319 120.200 -0.002 0.000 1.984 83 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 83 E C 2.056 178.654 176.600 -0.002 0.000 0.998 83 E CA 1.332 57.731 56.400 -0.002 0.000 0.865 83 E CB -0.438 29.261 29.700 -0.002 0.000 0.806 83 E HN 0.398 nan 8.360 nan 0.000 0.504 84 Q N 0.209 120.008 119.800 -0.002 0.000 2.082 84 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 84 Q C 2.267 178.265 176.000 -0.003 0.000 1.002 84 Q CA 1.629 57.430 55.803 -0.003 0.000 0.868 84 Q CB -0.552 28.185 28.738 -0.002 0.000 0.931 84 Q HN 0.213 nan 8.270 nan 0.000 0.414 85 L N -0.604 120.617 121.223 -0.003 0.000 1.871 85 L HA -0.261 4.079 4.340 -0.000 0.000 0.229 85 L C 2.111 178.979 176.870 -0.004 0.000 1.092 85 L CA 0.852 55.690 54.840 -0.004 0.000 0.815 85 L CB -0.628 41.429 42.059 -0.003 0.000 0.891 85 L HN 0.316 nan 8.230 nan 0.000 0.428 86 M N -0.789 118.809 119.600 -0.004 0.000 2.260 86 M HA -0.344 4.136 4.480 -0.000 0.000 0.279 86 M C 0.544 176.841 176.300 -0.005 0.000 0.443 86 M CA 2.572 57.869 55.300 -0.004 0.000 0.771 86 M CB -1.513 31.084 32.600 -0.004 0.000 1.808 86 M HN 0.443 nan 8.290 nan 0.000 0.427 87 T N 0.462 115.013 114.554 -0.005 0.000 3.209 87 T HA 0.617 4.967 4.350 -0.000 0.000 0.366 87 T C 0.018 174.715 174.700 -0.006 0.000 1.293 87 T CA -0.360 61.736 62.100 -0.006 0.000 1.417 87 T CB 0.238 69.103 68.868 -0.005 0.000 1.013 87 T HN 0.414 nan 8.240 nan 0.000 0.572 88 L N 1.765 122.984 121.223 -0.007 0.000 3.573 88 L HA 0.197 4.537 4.340 -0.000 0.000 0.335 88 L C 0.161 177.026 176.870 -0.009 0.000 1.321 88 L CA -0.539 54.297 54.840 -0.007 0.000 1.009 88 L CB 0.561 42.616 42.059 -0.006 0.000 1.417 88 L HN 0.562 nan 8.230 nan 0.000 0.619 89 D N 1.071 121.465 120.400 -0.010 0.000 2.424 89 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 89 D C 0.522 176.815 176.300 -0.013 0.000 1.134 89 D CA 0.133 54.126 54.000 -0.012 0.000 0.881 89 D CB 2.302 43.094 40.800 -0.013 0.000 1.191 89 D HN 0.198 nan 8.370 nan 0.000 0.445 90 L N 0.500 121.714 121.223 -0.015 0.000 3.386 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.307 90 L C -1.955 174.904 176.870 -0.019 0.000 1.235 90 L CA -0.806 54.025 54.840 -0.016 0.000 1.056 90 L CB 0.651 42.702 42.059 -0.014 0.000 1.453 90 L HN 0.351 nan 8.230 nan 0.000 0.615 91 P HA 0.310 nan 4.420 nan 0.000 0.286 91 P C -0.041 177.241 177.300 -0.029 0.000 1.261 91 P CA -0.091 62.993 63.100 -0.027 0.000 0.821 91 P CB 2.347 34.029 31.700 -0.030 0.000 1.013 92 T N 0.053 114.590 114.554 -0.030 0.000 3.039 92 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 92 T C 1.288 175.964 174.700 -0.039 0.000 1.052 92 T CA 0.787 62.870 62.100 -0.029 0.000 1.125 92 T CB -0.072 68.784 68.868 -0.021 0.000 0.908 92 T HN 0.631 nan 8.240 nan 0.000 0.473 93 G N 1.508 110.280 108.800 -0.046 0.000 4.637 93 G HA2 0.523 4.483 3.960 -0.000 0.000 0.308 93 G HA3 0.523 4.483 3.960 -0.000 0.000 0.308 93 G C -0.669 174.168 174.900 -0.104 0.000 1.377 93 G CA -0.171 44.886 45.100 -0.072 0.000 1.176 93 G HN 0.279 nan 8.290 nan 0.000 0.601 94 V N 0.058 119.918 119.914 -0.090 0.000 2.623 94 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 94 V C -0.443 175.604 176.094 -0.079 0.000 1.054 94 V CA -1.006 61.243 62.300 -0.085 0.000 0.882 94 V CB 2.192 33.984 31.823 -0.051 0.000 1.002 94 V HN 0.480 nan 8.190 nan 0.000 0.424 95 E N 3.929 124.077 120.200 -0.088 0.000 2.250 95 E HA 0.725 5.075 4.350 -0.000 0.000 0.269 95 E C -1.382 175.193 176.600 -0.042 0.000 1.018 95 E CA -0.586 55.774 56.400 -0.067 0.000 0.873 95 E CB 1.627 31.281 29.700 -0.077 0.000 1.134 95 E HN 0.611 nan 8.360 nan 0.000 0.403 96 I N 2.258 122.810 120.570 -0.030 0.000 2.647 96 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 96 I C -0.411 175.697 176.117 -0.014 0.000 1.078 96 I CA -0.889 60.400 61.300 -0.019 0.000 1.048 96 I CB 1.999 39.989 38.000 -0.016 0.000 1.239 96 I HN 0.387 nan 8.210 nan 0.000 0.421 97 E N 5.626 125.821 120.200 -0.008 0.000 2.235 97 E HA 0.685 5.035 4.350 -0.000 0.000 0.265 97 E C -0.991 175.607 176.600 -0.003 0.000 0.940 97 E CA -0.675 55.722 56.400 -0.005 0.000 0.819 97 E CB 3.147 32.846 29.700 -0.002 0.000 1.206 97 E HN 0.514 nan 8.360 nan 0.000 0.409 98 I N -1.291 119.277 120.570 -0.003 0.000 2.730 98 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 98 I C -0.235 175.882 176.117 -0.001 0.000 1.089 98 I CA -0.883 60.415 61.300 -0.002 0.000 1.041 98 I CB 2.237 40.236 38.000 -0.003 0.000 1.235 98 I HN 0.114 nan 8.210 nan 0.000 0.423 99 K N 2.136 122.536 120.400 -0.000 0.000 2.889 99 K HA 0.834 5.154 4.320 -0.000 0.000 0.290 99 K C -1.119 175.482 176.600 0.001 0.000 1.035 99 K CA 0.207 56.494 56.287 0.000 0.000 0.776 99 K CB 1.592 34.093 32.500 0.001 0.000 1.457 99 K HN 1.135 nan 8.250 nan 0.000 0.363 100 T N -1.229 113.326 114.554 0.001 0.000 2.661 100 T HA 0.808 5.158 4.350 -0.000 0.000 0.305 100 T C -0.620 174.081 174.700 0.001 0.000 1.441 100 T CA 0.008 62.109 62.100 0.001 0.000 0.999 100 T CB 0.480 69.348 68.868 0.001 0.000 1.650 100 T HN 1.127 nan 8.240 nan 0.000 0.489 101 V N 0.000 119.915 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556