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 3oi4_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 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 4.176 124.746 120.570 -0.000 0.000 2.581 4 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 4 I C 0.180 176.297 176.117 -0.000 0.000 1.129 4 I CA 0.207 61.507 61.300 -0.001 0.000 1.397 4 I CB 0.327 38.327 38.000 -0.001 0.000 1.399 4 I HN 0.218 nan 8.210 nan 0.000 0.537 5 R N 7.198 127.698 120.500 -0.001 0.000 2.368 5 R HA 0.624 4.964 4.340 -0.000 0.000 0.302 5 R C -0.991 175.308 176.300 -0.001 0.000 1.002 5 R CA -0.617 55.483 56.100 -0.000 0.000 0.929 5 R CB 1.059 31.359 30.300 -0.000 0.000 1.073 5 R HN 0.607 nan 8.270 nan 0.000 0.464 6 I N 0.402 120.972 120.570 -0.001 0.000 2.545 6 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 6 I C -0.969 175.147 176.117 -0.001 0.000 1.040 6 I CA -0.798 60.501 61.300 -0.002 0.000 1.068 6 I CB 1.992 39.991 38.000 -0.002 0.000 1.251 6 I HN 0.296 nan 8.210 nan 0.000 0.424 7 K N 5.508 125.906 120.400 -0.004 0.000 2.110 7 K HA 0.646 4.966 4.320 -0.000 0.000 0.263 7 K C -1.080 175.517 176.600 -0.006 0.000 0.975 7 K CA -0.510 55.775 56.287 -0.004 0.000 0.895 7 K CB 1.975 34.471 32.500 -0.008 0.000 1.060 7 K HN 0.682 nan 8.250 nan 0.000 0.448 8 L N 3.558 124.779 121.223 -0.002 0.000 2.470 8 L HA 0.344 4.684 4.340 -0.000 0.000 0.253 8 L C 0.292 177.161 176.870 -0.002 0.000 1.163 8 L CA -0.260 54.579 54.840 -0.002 0.000 0.932 8 L CB 1.076 43.140 42.059 0.008 0.000 1.213 8 L HN 0.364 nan 8.230 nan 0.000 0.485 9 R N 0.314 120.799 120.500 -0.024 0.000 2.524 9 R HA 0.895 5.235 4.340 -0.000 0.000 0.236 9 R C 0.552 176.806 176.300 -0.075 0.000 1.240 9 R CA -0.153 55.921 56.100 -0.044 0.000 1.111 9 R CB 0.860 31.118 30.300 -0.070 0.000 1.436 9 R HN 0.548 nan 8.270 nan 0.000 0.573 10 G N -1.055 107.645 108.800 -0.166 0.000 2.233 10 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.162 10 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.162 10 G C -0.552 174.154 174.900 -0.322 0.000 1.327 10 G CA -0.512 44.426 45.100 -0.271 0.000 1.187 10 G HN 0.524 nan 8.290 nan 0.000 0.479 11 F N -0.419 119.595 119.950 0.106 0.000 1.879 11 F HA 0.338 4.865 4.527 -0.000 0.000 0.225 11 F C 0.175 176.083 175.800 0.181 0.000 1.249 11 F CA -0.173 57.921 58.000 0.157 0.000 1.298 11 F CB 0.330 39.389 39.000 0.098 0.000 1.910 11 F HN 0.303 nan 8.300 nan 0.000 0.214 12 D N 1.301 121.872 120.400 0.286 0.000 2.472 12 D HA -0.017 4.623 4.640 -0.000 0.000 0.248 12 D C 0.921 177.174 176.300 -0.079 0.000 1.174 12 D CA 0.441 54.470 54.000 0.048 0.000 0.883 12 D CB 0.334 41.129 40.800 -0.007 0.000 1.149 12 D HN 0.368 nan 8.370 nan 0.000 0.488 13 H N 2.726 121.617 119.070 -0.298 0.000 2.555 13 H HA 0.037 4.593 4.556 -0.000 0.000 0.269 13 H C 1.211 176.446 175.328 -0.155 0.000 0.988 13 H CA 0.504 56.350 56.048 -0.337 0.000 1.178 13 H CB 0.377 29.747 29.762 -0.653 0.000 1.373 13 H HN 0.328 nan 8.280 nan 0.000 0.588 14 K N 1.365 121.435 120.400 -0.548 0.000 2.314 14 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 14 K C 1.856 178.366 176.600 -0.150 0.000 1.045 14 K CA 1.135 57.210 56.287 -0.353 0.000 0.988 14 K CB 0.407 32.689 32.500 -0.364 0.000 0.783 14 K HN 0.421 nan 8.250 nan 0.000 0.484 15 T N -1.795 112.692 114.554 -0.111 0.000 3.038 15 T HA 0.033 4.383 4.350 -0.000 0.000 0.244 15 T C 1.648 176.334 174.700 -0.024 0.000 1.016 15 T CA -0.304 61.767 62.100 -0.049 0.000 1.098 15 T CB -0.076 68.775 68.868 -0.028 0.000 0.954 15 T HN 0.048 nan 8.240 nan 0.000 0.469 16 L N 1.375 122.588 121.223 -0.015 0.000 2.362 16 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 16 L C 1.704 178.584 176.870 0.016 0.000 1.134 16 L CA 1.921 56.768 54.840 0.012 0.000 0.807 16 L CB -0.648 41.437 42.059 0.043 0.000 0.927 16 L HN 0.420 nan 8.230 nan 0.000 0.447 17 D N -0.738 119.668 120.400 0.009 0.000 2.324 17 D HA -0.020 4.620 4.640 -0.000 0.000 0.212 17 D C 1.926 178.232 176.300 0.010 0.000 0.984 17 D CA 0.860 54.873 54.000 0.022 0.000 0.885 17 D CB 0.863 41.690 40.800 0.045 0.000 0.996 17 D HN 0.353 nan 8.370 nan 0.000 0.505 18 A N 0.814 123.633 122.820 -0.003 0.000 1.930 18 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 18 A C 2.289 179.872 177.584 -0.002 0.000 1.176 18 A CA 1.825 53.860 52.037 -0.004 0.000 0.632 18 A CB -0.544 18.449 19.000 -0.012 0.000 0.819 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 S N -0.290 115.409 115.700 -0.003 0.000 2.481 19 S HA 0.214 4.684 4.470 -0.000 0.000 0.231 19 S C 1.792 176.393 174.600 0.002 0.000 0.996 19 S CA 1.032 59.231 58.200 -0.002 0.000 0.942 19 S CB -0.228 62.970 63.200 -0.003 0.000 0.768 19 S HN 0.754 nan 8.310 nan 0.000 0.520 20 A N 0.982 123.805 122.820 0.005 0.000 1.984 20 A HA 0.181 4.501 4.320 -0.000 0.000 0.214 20 A C 2.207 179.795 177.584 0.007 0.000 1.173 20 A CA 0.742 52.784 52.037 0.008 0.000 0.673 20 A CB -0.532 18.477 19.000 0.014 0.000 0.830 20 A HN 0.556 nan 8.150 nan 0.000 0.453 21 Q N -0.250 119.554 119.800 0.007 0.000 2.245 21 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 21 Q C 1.990 177.993 176.000 0.004 0.000 0.955 21 Q CA 0.969 56.776 55.803 0.006 0.000 0.870 21 Q CB -0.046 28.696 28.738 0.007 0.000 0.945 21 Q HN 0.450 nan 8.270 nan 0.000 0.461 22 K N 1.331 121.733 120.400 0.002 0.000 2.032 22 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 22 K C 1.453 178.054 176.600 0.001 0.000 1.048 22 K CA 1.182 57.470 56.287 0.001 0.000 0.927 22 K CB -0.395 32.105 32.500 -0.000 0.000 0.712 22 K HN 0.336 nan 8.250 nan 0.000 0.441 23 I N 1.696 122.266 120.570 0.002 0.000 3.535 23 I HA -0.102 4.068 4.170 -0.000 0.000 0.307 23 I C 0.983 177.102 176.117 0.002 0.000 1.200 23 I CA -0.016 61.285 61.300 0.001 0.000 1.193 23 I CB -0.018 37.983 38.000 0.001 0.000 1.003 23 I HN -0.144 nan 8.210 nan 0.000 0.505 24 V N -0.499 119.417 119.914 0.002 0.000 3.431 24 V HA 0.047 4.167 4.120 -0.000 0.000 0.255 24 V C 1.735 177.830 176.094 0.002 0.000 1.403 24 V CA 0.298 62.599 62.300 0.003 0.000 1.101 24 V CB 0.302 32.127 31.823 0.004 0.000 0.891 24 V HN 0.354 nan 8.190 nan 0.000 0.446 25 E N 1.318 121.519 120.200 0.002 0.000 2.415 25 E HA 0.292 4.642 4.350 -0.000 0.000 0.197 25 E C 1.604 178.205 176.600 0.001 0.000 1.007 25 E CA 0.834 57.235 56.400 0.002 0.000 0.890 25 E CB 0.366 30.067 29.700 0.001 0.000 0.891 25 E HN 0.496 nan 8.360 nan 0.000 0.496 26 A N 0.534 123.355 122.820 0.001 0.000 2.508 26 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 26 A C 1.694 179.279 177.584 0.000 0.000 1.226 26 A CA 0.348 52.386 52.037 0.000 0.000 0.947 26 A CB 0.347 19.348 19.000 0.000 0.000 1.079 26 A HN 0.185 nan 8.150 nan 0.000 0.531 27 A N 0.072 122.893 122.820 0.001 0.000 2.063 27 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 27 A C 2.038 179.623 177.584 0.001 0.000 1.177 27 A CA 0.473 52.511 52.037 0.001 0.000 0.759 27 A CB -0.148 18.853 19.000 0.001 0.000 0.857 27 A HN 0.412 nan 8.150 nan 0.000 0.468 28 R N 0.030 120.531 120.500 0.001 0.000 2.062 28 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 28 R C 2.426 178.727 176.300 0.001 0.000 1.128 28 R CA 1.368 57.469 56.100 0.001 0.000 0.960 28 R CB -0.401 29.899 30.300 0.001 0.000 0.855 28 R HN 0.595 nan 8.270 nan 0.000 0.432 29 R N 1.577 122.077 120.500 0.001 0.000 2.139 29 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 29 R C 1.444 177.744 176.300 0.000 0.000 1.145 29 R CA 2.096 58.196 56.100 0.000 0.000 0.976 29 R CB -0.210 30.090 30.300 0.000 0.000 0.866 29 R HN 0.223 nan 8.270 nan 0.000 0.449 30 S N -1.465 114.235 115.700 0.000 0.000 2.634 30 S HA 0.378 4.848 4.470 -0.000 0.000 0.221 30 S C 0.789 175.389 174.600 0.000 0.000 0.952 30 S CA -0.124 58.076 58.200 0.000 0.000 0.930 30 S CB 0.848 64.048 63.200 -0.000 0.000 0.780 30 S HN 0.741 nan 8.310 nan 0.000 0.498 31 G N 1.280 110.081 108.800 0.000 0.000 2.055 31 G HA2 0.283 4.243 3.960 -0.000 0.000 0.160 31 G HA3 0.283 4.243 3.960 -0.000 0.000 0.160 31 G C -0.050 174.851 174.900 0.000 0.000 1.087 31 G CA -0.317 44.783 45.100 0.000 0.000 1.269 31 G HN 1.062 nan 8.290 nan 0.000 0.461 32 A N 0.466 123.286 122.820 0.000 0.000 2.448 32 A HA 0.553 4.873 4.320 -0.000 0.000 0.239 32 A C 0.698 178.282 177.584 0.001 0.000 1.080 32 A CA 0.874 52.911 52.037 0.001 0.000 0.779 32 A CB -0.120 18.881 19.000 0.000 0.000 1.026 32 A HN 0.709 nan 8.150 nan 0.000 0.499 33 Q N -0.738 119.063 119.800 0.001 0.000 2.394 33 Q HA 0.434 4.774 4.340 -0.000 0.000 0.248 33 Q C -0.974 175.027 176.000 0.001 0.000 0.992 33 Q CA 0.014 55.817 55.803 0.001 0.000 0.888 33 Q CB 1.021 29.760 28.738 0.001 0.000 1.257 33 Q HN 0.465 nan 8.270 nan 0.000 0.462 34 V N 1.833 121.748 119.914 0.002 0.000 2.525 34 V HA 0.141 4.261 4.120 -0.000 0.000 0.299 34 V C -0.349 175.747 176.094 0.003 0.000 1.034 34 V CA -0.840 61.461 62.300 0.002 0.000 0.863 34 V CB 1.809 33.633 31.823 0.002 0.000 0.999 34 V HN 0.915 nan 8.190 nan 0.000 0.423 35 S N 3.820 119.522 115.700 0.003 0.000 2.509 35 S HA 0.308 4.778 4.470 -0.000 0.000 0.287 35 S C 0.852 175.455 174.600 0.004 0.000 1.248 35 S CA 0.062 58.264 58.200 0.003 0.000 1.089 35 S CB 0.586 63.788 63.200 0.003 0.000 0.900 35 S HN 1.312 nan 8.310 nan 0.000 0.496 36 G N 3.573 112.375 108.800 0.004 0.000 2.855 36 G HA2 0.269 4.229 3.960 -0.000 0.000 0.248 36 G HA3 0.269 4.229 3.960 -0.000 0.000 0.248 36 G C -2.625 172.279 174.900 0.007 0.000 1.243 36 G CA -1.196 43.907 45.100 0.006 0.000 0.881 36 G HN 0.637 nan 8.290 nan 0.000 0.598 37 P HA 0.133 nan 4.420 nan 0.000 0.259 37 P C 0.036 177.343 177.300 0.013 0.000 1.211 37 P CA 0.358 63.464 63.100 0.011 0.000 0.810 37 P CB 0.073 31.781 31.700 0.013 0.000 0.815 38 I N 2.896 123.474 120.570 0.013 0.000 2.354 38 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 38 I C -2.612 173.515 176.117 0.018 0.000 0.989 38 I CA -3.075 58.233 61.300 0.013 0.000 1.188 38 I CB 2.340 40.346 38.000 0.010 0.000 1.342 38 I HN 0.086 nan 8.210 nan 0.000 0.457 39 P HA 0.348 nan 4.420 nan 0.000 0.298 39 P C -0.758 176.555 177.300 0.021 0.000 1.365 39 P CA -0.443 62.674 63.100 0.027 0.000 0.835 39 P CB 1.414 33.131 31.700 0.028 0.000 0.948 40 L N 3.307 124.544 121.223 0.022 0.000 2.387 40 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 40 L C -2.164 174.713 176.870 0.012 0.000 1.059 40 L CA -2.697 52.151 54.840 0.014 0.000 0.801 40 L CB 0.125 42.190 42.059 0.010 0.000 1.223 40 L HN 0.116 nan 8.230 nan 0.000 0.456 41 P HA 0.015 nan 4.420 nan 0.000 0.261 41 P C -0.437 176.852 177.300 -0.018 0.000 1.183 41 P CA 0.106 63.201 63.100 -0.009 0.000 0.761 41 P CB 0.278 31.971 31.700 -0.012 0.000 0.785 42 T N 5.116 119.648 114.554 -0.036 0.000 2.853 42 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 42 T C 0.837 175.482 174.700 -0.090 0.000 0.978 42 T CA -0.217 61.830 62.100 -0.089 0.000 1.152 42 T CB 0.029 68.786 68.868 -0.184 0.000 0.914 42 T HN 0.175 nan 8.240 nan 0.000 0.539 43 R N 3.725 124.182 120.500 -0.072 0.000 2.419 43 R HA 0.228 4.568 4.340 -0.000 0.000 0.305 43 R C -0.291 175.976 176.300 -0.056 0.000 1.242 43 R CA -0.184 55.888 56.100 -0.046 0.000 1.105 43 R CB -0.201 30.091 30.300 -0.014 0.000 1.116 43 R HN 0.419 nan 8.270 nan 0.000 0.523 44 V N 3.430 123.297 119.914 -0.077 0.000 2.881 44 V HA 0.268 4.388 4.120 -0.000 0.000 0.303 44 V C 1.099 177.140 176.094 -0.088 0.000 1.070 44 V CA -0.333 61.908 62.300 -0.098 0.000 1.074 44 V CB 1.103 32.855 31.823 -0.118 0.000 1.012 44 V HN 0.444 nan 8.190 nan 0.000 0.482 45 R N 2.961 123.381 120.500 -0.134 0.000 2.629 45 R HA 0.359 4.699 4.340 -0.000 0.000 0.275 45 R C -0.671 175.323 176.300 -0.510 0.000 1.719 45 R CA -0.383 55.625 56.100 -0.154 0.000 1.472 45 R CB 0.942 31.256 30.300 0.024 0.000 1.237 45 R HN 0.719 nan 8.270 nan 0.000 0.589 46 R N 2.425 122.647 120.500 -0.463 0.000 2.368 46 R HA 0.457 4.797 4.340 -0.000 0.000 0.302 46 R C -0.622 175.381 176.300 -0.495 0.000 1.002 46 R CA -0.314 55.397 56.100 -0.649 0.000 0.929 46 R CB 0.865 30.917 30.300 -0.412 0.000 1.073 46 R HN 0.137 nan 8.270 nan 0.000 0.464 47 F N -1.274 118.693 119.950 0.028 0.000 2.557 47 F HA 0.367 4.894 4.527 -0.000 0.000 0.316 47 F C -0.393 175.467 175.800 0.100 0.000 1.141 47 F CA -1.208 56.830 58.000 0.063 0.000 0.922 47 F CB 1.367 40.418 39.000 0.084 0.000 1.194 47 F HN 0.155 nan 8.300 nan 0.000 0.443 48 T N 3.317 118.036 114.554 0.275 0.000 2.744 48 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 48 T C -0.434 174.364 174.700 0.163 0.000 0.957 48 T CA -0.414 61.825 62.100 0.232 0.000 1.002 48 T CB 1.268 70.267 68.868 0.218 0.000 0.919 48 T HN 0.514 nan 8.240 nan 0.000 0.468 49 V N 5.188 125.173 119.914 0.119 0.000 2.628 49 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 49 V C -0.120 175.991 176.094 0.028 0.000 1.045 49 V CA -1.094 61.263 62.300 0.094 0.000 0.905 49 V CB 1.788 33.708 31.823 0.163 0.000 0.997 49 V HN 0.713 nan 8.190 nan 0.000 0.436 50 I N 4.816 125.408 120.570 0.037 0.000 2.406 50 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 50 I C 1.693 177.836 176.117 0.043 0.000 1.101 50 I CA 0.330 61.645 61.300 0.026 0.000 1.334 50 I CB -0.367 37.654 38.000 0.035 0.000 1.421 50 I HN 0.694 nan 8.210 nan 0.000 0.513 51 R N 3.916 124.425 120.500 0.015 0.000 2.174 51 R HA -0.152 4.188 4.340 -0.000 0.000 0.253 51 R C 1.168 177.504 176.300 0.059 0.000 1.165 51 R CA 1.248 57.363 56.100 0.025 0.000 0.984 51 R CB -0.142 30.150 30.300 -0.014 0.000 0.873 51 R HN 0.818 nan 8.270 nan 0.000 0.456 52 G N 1.682 110.541 108.800 0.098 0.000 2.354 52 G HA2 0.127 4.087 3.960 -0.000 0.000 0.266 52 G HA3 0.127 4.087 3.960 -0.000 0.000 0.266 52 G C -1.694 173.326 174.900 0.201 0.000 1.242 52 G CA -1.011 44.204 45.100 0.191 0.000 0.923 52 G HN 0.119 nan 8.290 nan 0.000 0.476 53 P HA 0.065 nan 4.420 nan 0.000 0.252 53 P C -0.084 177.402 177.300 0.310 0.000 1.265 53 P CA 0.325 63.538 63.100 0.188 0.000 0.775 53 P CB 0.199 31.978 31.700 0.131 0.000 1.128 54 F N 0.700 120.725 119.950 0.125 0.000 1.974 54 F HA 0.389 4.916 4.527 0.000 0.000 0.217 54 F C -0.350 175.436 175.800 -0.022 0.000 1.278 54 F CA -0.241 57.796 58.000 0.061 0.000 1.241 54 F CB 0.468 39.518 39.000 0.083 0.000 1.985 54 F HN -0.447 nan 8.300 nan 0.000 0.120 55 K N 1.269 121.462 120.400 -0.344 0.000 3.029 55 K HA 0.286 4.606 4.320 -0.000 0.000 0.169 55 K C -1.626 174.614 176.600 -0.600 0.000 1.090 55 K CA -0.190 55.770 56.287 -0.546 0.000 0.883 55 K CB 0.509 32.555 32.500 -0.757 0.000 1.080 55 K HN 0.352 nan 8.250 nan 0.000 0.613 56 H N 1.631 120.691 119.070 -0.017 0.000 2.448 56 H HA 0.156 4.712 4.556 0.000 0.000 0.237 56 H C 0.276 175.594 175.328 -0.016 0.000 1.391 56 H CA -0.591 55.457 56.048 0.001 0.000 1.477 56 H CB 0.909 30.689 29.762 0.031 0.000 1.520 56 H HN 0.103 nan 8.280 nan 0.000 0.502 57 K N 0.624 121.042 120.400 0.029 0.000 2.442 57 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 57 K C 0.143 176.749 176.600 0.011 0.000 1.044 57 K CA 0.631 56.922 56.287 0.007 0.000 0.948 57 K CB 0.293 32.782 32.500 -0.019 0.000 0.762 57 K HN 0.559 nan 8.250 nan 0.000 0.472 58 D N 0.206 120.625 120.400 0.031 0.000 2.440 58 D HA -0.033 4.607 4.640 -0.000 0.000 0.269 58 D C 0.100 176.395 176.300 -0.009 0.000 1.249 58 D CA -0.027 53.979 54.000 0.010 0.000 1.055 58 D CB 0.226 41.038 40.800 0.021 0.000 1.104 58 D HN -0.005 nan 8.370 nan 0.000 0.561 59 S N -0.253 115.428 115.700 -0.032 0.000 3.507 59 S HA -0.278 4.192 4.470 -0.000 0.000 0.139 59 S C 0.375 174.928 174.600 -0.078 0.000 0.333 59 S CA 0.425 58.588 58.200 -0.062 0.000 1.411 59 S CB -1.352 61.818 63.200 -0.051 0.000 0.973 59 S HN 0.476 nan 8.310 nan 0.000 0.248 60 R N 0.345 120.779 120.500 -0.110 0.000 2.549 60 R HA 0.605 4.945 4.340 -0.000 0.000 0.267 60 R C -0.157 176.004 176.300 -0.232 0.000 1.045 60 R CA -1.009 55.017 56.100 -0.123 0.000 1.115 60 R CB 0.826 31.071 30.300 -0.092 0.000 1.121 60 R HN 0.562 nan 8.270 nan 0.000 0.543 61 E N 1.087 121.151 120.200 -0.227 0.000 2.166 61 E HA 0.186 4.536 4.350 -0.000 0.000 0.275 61 E C -1.226 175.090 176.600 -0.473 0.000 0.941 61 E CA -0.758 55.419 56.400 -0.372 0.000 0.784 61 E CB 1.025 30.534 29.700 -0.319 0.000 1.115 61 E HN 0.798 nan 8.360 nan 0.000 0.399 62 H N 2.345 121.095 119.070 -0.532 0.000 2.771 62 H HA 0.422 4.978 4.556 -0.000 0.000 0.361 62 H C -1.120 173.875 175.328 -0.555 0.000 1.108 62 H CA -1.018 54.727 56.048 -0.505 0.000 1.201 62 H CB 0.815 30.466 29.762 -0.186 0.000 1.681 62 H HN 0.221 nan 8.280 nan 0.000 0.534 63 F N 0.665 120.715 119.950 0.167 0.000 2.561 63 F HA 0.395 4.922 4.527 -0.000 0.000 0.384 63 F C 0.230 175.912 175.800 -0.196 0.000 1.131 63 F CA -1.058 56.969 58.000 0.045 0.000 1.133 63 F CB 1.020 40.104 39.000 0.140 0.000 1.506 63 F HN 0.715 nan 8.300 nan 0.000 0.499 64 E N 0.038 120.264 120.200 0.043 0.000 2.321 64 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 64 E C -2.000 174.534 176.600 -0.110 0.000 0.902 64 E CA -0.957 55.331 56.400 -0.187 0.000 0.758 64 E CB 2.258 31.871 29.700 -0.145 0.000 1.213 64 E HN 0.467 nan 8.360 nan 0.000 0.426 65 L N 3.082 124.205 121.223 -0.166 0.000 2.360 65 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 65 L C -0.479 176.369 176.870 -0.038 0.000 1.066 65 L CA -0.346 54.458 54.840 -0.059 0.000 0.929 65 L CB 0.220 42.338 42.059 0.098 0.000 1.306 65 L HN 0.551 nan 8.230 nan 0.000 0.434 66 R N 2.527 123.000 120.500 -0.045 0.000 2.351 66 R HA 0.170 4.510 4.340 -0.000 0.000 0.321 66 R C -0.231 176.061 176.300 -0.012 0.000 1.182 66 R CA -0.087 55.953 56.100 -0.101 0.000 1.011 66 R CB -0.102 30.116 30.300 -0.137 0.000 1.048 66 R HN 0.485 nan 8.270 nan 0.000 0.490 67 T N 3.872 118.454 114.554 0.047 0.000 2.848 67 T HA 0.054 4.404 4.350 -0.000 0.000 0.283 67 T C -0.225 174.473 174.700 -0.003 0.000 0.919 67 T CA -0.212 61.986 62.100 0.163 0.000 1.071 67 T CB -0.259 68.689 68.868 0.133 0.000 0.912 67 T HN 0.388 nan 8.240 nan 0.000 0.570 68 H N 3.148 122.306 119.070 0.148 0.000 2.864 68 H HA 0.236 4.792 4.556 0.000 0.000 0.281 68 H C 0.888 176.248 175.328 0.053 0.000 1.093 68 H CA -0.185 55.919 56.048 0.094 0.000 1.453 68 H CB 0.277 30.116 29.762 0.129 0.000 1.462 68 H HN 0.388 nan 8.280 nan 0.000 0.480 69 N N 2.844 121.609 118.700 0.109 0.000 2.434 69 N HA 0.465 5.205 4.740 -0.000 0.000 0.266 69 N C -0.190 175.362 175.510 0.070 0.000 1.223 69 N CA -0.307 52.782 53.050 0.065 0.000 0.972 69 N CB 1.393 39.897 38.487 0.029 0.000 1.207 69 N HN 0.559 nan 8.380 nan 0.000 0.525 70 R N 0.164 120.690 120.500 0.043 0.000 2.728 70 R HA 0.369 4.709 4.340 -0.000 0.000 0.259 70 R C -2.081 174.232 176.300 0.021 0.000 1.057 70 R CA -0.600 55.522 56.100 0.037 0.000 0.908 70 R CB 0.813 31.139 30.300 0.044 0.000 1.259 70 R HN 0.313 nan 8.270 nan 0.000 0.472 71 L N 2.877 124.110 121.223 0.017 0.000 2.401 71 L HA 0.697 5.037 4.340 -0.000 0.000 0.266 71 L C -1.347 175.529 176.870 0.009 0.000 0.991 71 L CA -0.690 54.157 54.840 0.011 0.000 0.818 71 L CB 2.445 44.509 42.059 0.008 0.000 1.321 71 L HN 0.409 nan 8.230 nan 0.000 0.413 72 V N 2.542 122.460 119.914 0.006 0.000 2.760 72 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 72 V C -1.176 174.920 176.094 0.003 0.000 1.077 72 V CA -0.806 61.497 62.300 0.005 0.000 0.910 72 V CB 2.227 34.053 31.823 0.005 0.000 1.008 72 V HN 0.645 nan 8.190 nan 0.000 0.424 73 D N 3.232 123.634 120.400 0.003 0.000 2.423 73 D HA 0.645 5.285 4.640 -0.000 0.000 0.235 73 D C -0.849 175.452 176.300 0.002 0.000 1.011 73 D CA -0.221 53.780 54.000 0.002 0.000 0.963 73 D CB 2.538 43.339 40.800 0.002 0.000 1.349 73 D HN 0.508 nan 8.370 nan 0.000 0.508 74 I N 0.127 120.697 120.570 0.001 0.000 2.466 74 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 74 I C 1.423 177.541 176.117 0.001 0.000 1.026 74 I CA -0.850 60.451 61.300 0.001 0.000 1.078 74 I CB 1.750 39.751 38.000 0.001 0.000 1.249 74 I HN 0.464 nan 8.210 nan 0.000 0.429 75 I N 2.328 122.898 120.570 0.001 0.000 2.286 75 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 75 I C 0.296 176.413 176.117 0.000 0.000 1.115 75 I CA 1.427 62.728 61.300 0.001 0.000 1.392 75 I CB -0.150 37.851 38.000 0.001 0.000 1.065 75 I HN 0.728 nan 8.210 nan 0.000 0.418 76 N N 1.146 119.846 118.700 0.000 0.000 2.310 76 N HA 0.433 5.173 4.740 -0.000 0.000 0.292 76 N C -2.838 172.672 175.510 0.000 0.000 1.049 76 N CA -2.076 50.974 53.050 0.000 0.000 0.849 76 N CB 2.119 40.606 38.487 0.000 0.000 1.532 76 N HN -0.060 nan 8.380 nan 0.000 0.479 77 P HA 0.182 nan 4.420 nan 0.000 0.251 77 P C -0.896 176.404 177.300 -0.000 0.000 1.718 77 P CA -0.259 62.841 63.100 -0.000 0.000 1.119 77 P CB -0.061 31.639 31.700 -0.000 0.000 1.762 78 N N 2.692 121.392 118.700 -0.000 0.000 2.381 78 N HA 0.046 4.786 4.740 -0.000 0.000 0.241 78 N C 1.098 176.608 175.510 -0.000 0.000 1.279 78 N CA -0.151 52.899 53.050 -0.000 0.000 0.896 78 N CB 0.856 39.343 38.487 -0.000 0.000 1.118 78 N HN 0.153 nan 8.380 nan 0.000 0.438 79 R N 1.551 122.051 120.500 -0.000 0.000 2.363 79 R HA 0.019 4.359 4.340 -0.000 0.000 0.236 79 R C 0.879 177.178 176.300 -0.000 0.000 0.966 79 R CA 0.297 56.397 56.100 -0.000 0.000 1.100 79 R CB -0.185 30.114 30.300 -0.000 0.000 1.125 79 R HN 0.538 nan 8.270 nan 0.000 0.514 80 K N -0.248 120.152 120.400 -0.000 0.000 2.309 80 K HA -0.001 4.319 4.320 -0.000 0.000 0.210 80 K C 1.753 178.353 176.600 -0.000 0.000 1.114 80 K CA 1.445 57.732 56.287 -0.000 0.000 0.912 80 K CB -0.422 32.078 32.500 -0.000 0.000 1.198 80 K HN 0.007 nan 8.250 nan 0.000 0.471 81 T N 0.209 114.762 114.554 -0.000 0.000 2.929 81 T HA -0.074 4.277 4.350 -0.000 0.000 0.271 81 T C 1.829 176.529 174.700 -0.001 0.000 1.085 81 T CA 0.975 63.075 62.100 -0.000 0.000 1.125 81 T CB -0.265 68.603 68.868 -0.000 0.000 0.874 81 T HN 0.091 nan 8.240 nan 0.000 0.494 82 I N 1.877 122.446 120.570 -0.001 0.000 2.226 82 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 82 I C 2.520 178.637 176.117 -0.001 0.000 1.100 82 I CA 1.493 62.792 61.300 -0.001 0.000 1.374 82 I CB -1.016 36.983 38.000 -0.001 0.000 1.057 82 I HN 0.516 nan 8.210 nan 0.000 0.413 83 E N -0.079 120.120 120.200 -0.001 0.000 2.511 83 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 83 E C 1.805 178.405 176.600 -0.001 0.000 1.066 83 E CA 0.367 56.767 56.400 -0.001 0.000 0.871 83 E CB 0.386 30.086 29.700 -0.001 0.000 0.863 83 E HN 0.465 nan 8.360 nan 0.000 0.520 84 Q N -0.341 119.458 119.800 -0.001 0.000 2.141 84 Q HA 0.087 4.427 4.340 -0.000 0.000 0.194 84 Q C 2.115 178.114 176.000 -0.001 0.000 0.975 84 Q CA 0.821 56.623 55.803 -0.001 0.000 0.834 84 Q CB 0.180 28.918 28.738 -0.001 0.000 0.916 84 Q HN 0.234 nan 8.270 nan 0.000 0.484 85 L N -0.244 120.979 121.223 -0.001 0.000 2.049 85 L HA -0.000 4.340 4.340 -0.000 0.000 0.203 85 L C 2.459 179.327 176.870 -0.002 0.000 1.074 85 L CA 1.026 55.865 54.840 -0.002 0.000 0.749 85 L CB -0.505 41.553 42.059 -0.002 0.000 0.907 85 L HN 0.333 nan 8.230 nan 0.000 0.439 86 M N 0.572 120.170 119.600 -0.002 0.000 2.346 86 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 86 M C 1.838 178.136 176.300 -0.002 0.000 1.064 86 M CA 2.062 57.361 55.300 -0.002 0.000 1.083 86 M CB -0.194 32.405 32.600 -0.002 0.000 1.399 86 M HN 0.383 nan 8.290 nan 0.000 0.435 87 T N -2.716 111.837 114.554 -0.002 0.000 3.010 87 T HA 0.192 4.542 4.350 -0.000 0.000 0.257 87 T C 0.297 174.996 174.700 -0.002 0.000 1.020 87 T CA -0.375 61.724 62.100 -0.002 0.000 0.938 87 T CB 0.123 68.990 68.868 -0.002 0.000 1.049 87 T HN 0.250 nan 8.240 nan 0.000 0.522 88 L N 3.327 124.549 121.223 -0.002 0.000 2.589 88 L HA 0.464 4.804 4.340 -0.000 0.000 0.244 88 L C -1.304 175.564 176.870 -0.003 0.000 1.159 88 L CA -0.623 54.216 54.840 -0.002 0.000 1.074 88 L CB 0.144 42.202 42.059 -0.002 0.000 1.391 88 L HN 0.107 nan 8.230 nan 0.000 0.423 89 D N 4.187 124.585 120.400 -0.003 0.000 2.443 89 D HA 0.215 4.855 4.640 -0.000 0.000 0.221 89 D C -0.329 175.969 176.300 -0.004 0.000 1.097 89 D CA -0.138 53.859 54.000 -0.004 0.000 0.865 89 D CB 2.082 42.880 40.800 -0.004 0.000 1.034 89 D HN 0.164 nan 8.370 nan 0.000 0.511 90 L N 5.127 126.348 121.223 -0.004 0.000 2.637 90 L HA 0.311 4.651 4.340 -0.000 0.000 0.241 90 L C -2.419 174.449 176.870 -0.004 0.000 1.398 90 L CA -1.434 53.404 54.840 -0.003 0.000 0.895 90 L CB 0.615 42.672 42.059 -0.003 0.000 1.183 90 L HN 0.128 nan 8.230 nan 0.000 0.497 91 P HA 0.465 nan 4.420 nan 0.000 0.301 91 P C -0.043 177.255 177.300 -0.003 0.000 1.337 91 P CA -0.397 62.700 63.100 -0.005 0.000 0.889 91 P CB 2.336 34.031 31.700 -0.009 0.000 1.050 92 T N -0.108 114.446 114.554 0.001 0.000 3.056 92 T HA 0.250 4.600 4.350 -0.000 0.000 0.241 92 T C 1.037 175.746 174.700 0.014 0.000 1.006 92 T CA 1.044 63.148 62.100 0.006 0.000 1.115 92 T CB -0.461 68.411 68.868 0.007 0.000 0.939 92 T HN 0.509 nan 8.240 nan 0.000 0.462 93 G N 1.265 110.075 108.800 0.017 0.000 4.658 93 G HA2 0.521 4.481 3.960 -0.000 0.000 0.279 93 G HA3 0.521 4.481 3.960 -0.000 0.000 0.279 93 G C -0.554 174.344 174.900 -0.004 0.000 0.997 93 G CA -0.108 45.009 45.100 0.029 0.000 0.765 93 G HN 0.411 nan 8.290 nan 0.000 0.442 94 V N -0.009 119.893 119.914 -0.020 0.000 2.881 94 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 94 V C -0.563 175.500 176.094 -0.052 0.000 1.070 94 V CA -0.829 61.449 62.300 -0.037 0.000 0.976 94 V CB 2.128 33.941 31.823 -0.016 0.000 1.038 94 V HN 0.250 nan 8.190 nan 0.000 0.446 95 E N 2.739 122.901 120.200 -0.064 0.000 2.288 95 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 95 E C -1.456 175.121 176.600 -0.039 0.000 0.885 95 E CA -0.559 55.806 56.400 -0.058 0.000 0.767 95 E CB 1.745 31.393 29.700 -0.086 0.000 1.220 95 E HN 0.600 nan 8.360 nan 0.000 0.427 96 I N 0.475 121.028 120.570 -0.029 0.000 2.649 96 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 96 I C -0.755 175.352 176.117 -0.016 0.000 1.222 96 I CA -0.825 60.463 61.300 -0.019 0.000 1.046 96 I CB 1.457 39.449 38.000 -0.013 0.000 1.272 96 I HN 0.381 nan 8.210 nan 0.000 0.425 97 E N 4.927 125.119 120.200 -0.014 0.000 2.239 97 E HA 0.743 5.093 4.350 -0.000 0.000 0.261 97 E C -0.944 175.652 176.600 -0.008 0.000 1.016 97 E CA -0.807 55.586 56.400 -0.011 0.000 0.882 97 E CB 2.717 32.410 29.700 -0.011 0.000 1.190 97 E HN 0.600 nan 8.360 nan 0.000 0.415 98 I N 1.035 121.602 120.570 -0.006 0.000 2.500 98 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 98 I C 0.062 176.176 176.117 -0.004 0.000 1.063 98 I CA -0.524 60.773 61.300 -0.005 0.000 1.062 98 I CB 1.299 39.296 38.000 -0.004 0.000 1.223 98 I HN 0.059 nan 8.210 nan 0.000 0.435 99 K N 2.546 122.944 120.400 -0.003 0.000 2.149 99 K HA 0.855 5.175 4.320 -0.000 0.000 0.241 99 K C -0.762 175.837 176.600 -0.002 0.000 1.083 99 K CA -0.709 55.577 56.287 -0.002 0.000 0.885 99 K CB 2.040 34.538 32.500 -0.002 0.000 1.374 99 K HN 0.601 nan 8.250 nan 0.000 0.511 100 T N -1.737 112.817 114.554 -0.001 0.000 3.186 100 T HA 0.745 5.095 4.350 -0.000 0.000 0.320 100 T C -0.206 174.494 174.700 -0.001 0.000 0.955 100 T CA -0.684 61.415 62.100 -0.001 0.000 1.030 100 T CB 0.269 69.136 68.868 -0.001 0.000 1.013 100 T HN 0.600 nan 8.240 nan 0.000 0.454 101 V N 0.000 119.914 119.914 -0.000 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