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 3oda_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDKLYRVEYA KSGRASCKKC SESIPKDSLR MAIMVQSPMF DGKVPHWYHF DATA SEQUENCE SCFWKVGHSI RHPDVEVDGF SELRWDDQQK VKKTAEA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.591 174.600 -0.016 0.000 1.055 5 S CA 0.000 58.202 58.200 0.003 0.000 1.107 5 S CB 0.000 63.205 63.200 0.009 0.000 0.593 6 D N 1.158 121.546 120.400 -0.020 0.000 2.433 6 D HA 0.192 4.834 4.640 0.002 0.000 0.211 6 D C 0.095 176.363 176.300 -0.053 0.000 1.114 6 D CA -0.195 53.783 54.000 -0.036 0.000 0.837 6 D CB 0.096 40.880 40.800 -0.027 0.000 0.984 6 D HN 0.364 nan 8.370 nan 0.000 0.505 7 K N 0.208 120.583 120.400 -0.042 0.000 2.276 7 K HA 0.119 4.440 4.320 0.002 0.000 0.259 7 K C 0.616 177.137 176.600 -0.131 0.000 1.001 7 K CA -0.572 55.686 56.287 -0.049 0.000 0.927 7 K CB 1.377 33.879 32.500 0.003 0.000 0.969 7 K HN -0.112 nan 8.250 nan 0.000 0.490 8 L N 1.268 122.357 121.223 -0.224 0.000 2.416 8 L HA 0.097 4.438 4.340 0.002 0.000 0.216 8 L C -0.125 176.303 176.870 -0.738 0.000 1.098 8 L CA 1.072 55.582 54.840 -0.550 0.000 0.840 8 L CB -0.127 41.442 42.059 -0.817 0.000 0.981 8 L HN 0.493 nan 8.230 nan 0.000 0.462 9 Y N -1.596 118.661 120.300 -0.072 0.000 2.605 9 Y HA 0.670 5.221 4.550 0.002 0.000 0.343 9 Y C 0.152 175.990 175.900 -0.104 0.000 1.036 9 Y CA -1.313 56.721 58.100 -0.109 0.000 1.065 9 Y CB 1.385 39.770 38.460 -0.125 0.000 1.288 9 Y HN -0.234 nan 8.280 nan 0.000 0.481 10 R N 0.670 121.186 120.500 0.026 0.000 2.626 10 R HA 0.818 5.159 4.340 0.002 0.000 0.274 10 R C -2.517 173.822 176.300 0.065 0.000 1.031 10 R CA -0.763 55.358 56.100 0.035 0.000 0.898 10 R CB 2.393 32.694 30.300 0.003 0.000 1.222 10 R HN 0.643 nan 8.270 nan 0.000 0.455 11 V N 3.405 123.382 119.914 0.106 0.000 2.789 11 V HA 0.719 4.840 4.120 0.002 0.000 0.311 11 V C -1.589 174.522 176.094 0.028 0.000 1.073 11 V CA -0.019 62.331 62.300 0.084 0.000 0.921 11 V CB 1.921 33.764 31.823 0.033 0.000 1.009 11 V HN 1.030 nan 8.190 nan 0.000 0.426 12 E N 4.248 124.404 120.200 -0.073 0.000 2.417 12 E HA 0.333 4.684 4.350 0.002 0.000 0.280 12 E C -2.149 174.241 176.600 -0.350 0.000 1.112 12 E CA -0.899 55.380 56.400 -0.203 0.000 0.863 12 E CB 0.943 30.641 29.700 -0.003 0.000 1.346 12 E HN 0.480 nan 8.360 nan 0.000 0.443 13 Y N 0.859 121.126 120.300 -0.055 0.000 2.359 13 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 13 Y C 0.845 176.658 175.900 -0.145 0.000 1.058 13 Y CA 0.036 58.085 58.100 -0.085 0.000 1.244 13 Y CB 1.310 39.734 38.460 -0.061 0.000 1.187 13 Y HN 0.635 nan 8.280 nan 0.000 0.510 14 A N 4.350 127.130 122.820 -0.066 0.000 2.553 14 A HA -0.012 4.309 4.320 0.002 0.000 0.258 14 A C 1.255 178.761 177.584 -0.129 0.000 1.069 14 A CA -0.199 51.705 52.037 -0.222 0.000 0.767 14 A CB -0.013 18.858 19.000 -0.216 0.000 0.997 14 A HN 0.996 nan 8.150 nan 0.000 0.512 15 K N 1.277 121.583 120.400 -0.157 0.000 2.280 15 K HA -0.066 4.255 4.320 0.002 0.000 0.202 15 K C 1.030 177.590 176.600 -0.067 0.000 1.047 15 K CA 1.398 57.640 56.287 -0.075 0.000 0.942 15 K CB -0.099 32.372 32.500 -0.049 0.000 0.739 15 K HN 0.877 nan 8.250 nan 0.000 0.457 16 S N -2.579 113.061 115.700 -0.100 0.000 2.840 16 S HA 0.462 4.933 4.470 0.002 0.000 0.307 16 S C 0.487 175.038 174.600 -0.083 0.000 1.180 16 S CA -0.548 57.610 58.200 -0.071 0.000 0.846 16 S CB 1.583 64.751 63.200 -0.053 0.000 1.233 16 S HN 0.030 nan 8.310 nan 0.000 0.548 17 G N -0.483 108.285 108.800 -0.054 0.000 3.393 17 G HA2 0.232 4.193 3.960 0.002 0.000 0.255 17 G HA3 0.232 4.193 3.960 0.002 0.000 0.255 17 G C 0.863 175.739 174.900 -0.039 0.000 1.097 17 G CA -0.410 44.664 45.100 -0.043 0.000 0.780 17 G HN 0.619 nan 8.290 nan 0.000 0.540 18 R N 0.036 120.508 120.500 -0.047 0.000 2.210 18 R HA 0.276 4.617 4.340 0.002 0.000 0.203 18 R C 1.371 177.652 176.300 -0.032 0.000 1.010 18 R CA 0.297 56.379 56.100 -0.030 0.000 1.008 18 R CB 0.256 30.545 30.300 -0.018 0.000 0.923 18 R HN 0.273 nan 8.270 nan 0.000 0.469 19 A N 1.228 124.008 122.820 -0.066 0.000 2.462 19 A HA 0.251 4.572 4.320 0.002 0.000 0.243 19 A C -0.138 177.416 177.584 -0.050 0.000 1.076 19 A CA 0.068 52.078 52.037 -0.044 0.000 0.773 19 A CB 0.548 19.477 19.000 -0.118 0.000 1.010 19 A HN 0.092 nan 8.150 nan 0.000 0.493 20 S N 0.490 116.174 115.700 -0.027 0.000 2.525 20 S HA 0.323 4.794 4.470 0.002 0.000 0.290 20 S C 0.055 174.589 174.600 -0.110 0.000 1.152 20 S CA -0.485 57.680 58.200 -0.058 0.000 1.072 20 S CB 1.149 64.324 63.200 -0.041 0.000 1.027 20 S HN 0.923 nan 8.310 nan 0.000 0.500 21 C N 4.771 123.969 119.300 -0.169 0.000 2.651 21 C HA 0.158 4.619 4.460 0.002 0.000 0.410 21 C C 1.780 176.624 174.990 -0.242 0.000 1.372 21 C CA -0.300 58.580 59.018 -0.229 0.000 1.707 21 C CB -0.765 26.875 27.740 -0.167 0.000 2.501 21 C HN 0.836 nan 8.230 nan 0.000 0.598 22 K N 3.892 123.988 120.400 -0.507 0.000 2.152 22 K HA -0.145 4.176 4.320 0.002 0.000 0.206 22 K C 1.973 178.434 176.600 -0.232 0.000 1.048 22 K CA 1.456 57.462 56.287 -0.468 0.000 0.933 22 K CB -0.210 31.865 32.500 -0.709 0.000 0.721 22 K HN 0.811 nan 8.250 nan 0.000 0.447 23 K N 0.564 120.880 120.400 -0.141 0.000 2.005 23 K HA -0.099 4.222 4.320 0.002 0.000 0.206 23 K C 2.192 178.841 176.600 0.081 0.000 1.044 23 K CA 1.662 58.008 56.287 0.100 0.000 0.942 23 K CB -0.009 32.662 32.500 0.284 0.000 0.727 23 K HN 0.309 nan 8.250 nan 0.000 0.439 24 C N -0.834 118.535 119.300 0.115 0.000 2.926 24 C HA 0.445 4.906 4.460 0.002 0.000 0.272 24 C C 1.039 176.082 174.990 0.089 0.000 1.249 24 C CA 0.018 59.106 59.018 0.116 0.000 1.691 24 C CB 0.123 27.962 27.740 0.165 0.000 1.983 24 C HN 0.537 nan 8.230 nan 0.000 0.615 25 S N 0.492 116.228 115.700 0.060 0.000 2.929 25 S HA -0.180 4.291 4.470 0.002 0.000 0.271 25 S C -0.087 174.549 174.600 0.061 0.000 1.295 25 S CA 1.450 59.668 58.200 0.031 0.000 1.277 25 S CB -1.516 61.696 63.200 0.019 0.000 1.557 25 S HN 0.925 nan 8.310 nan 0.000 0.666 26 E N 1.233 121.517 120.200 0.140 0.000 2.314 26 E HA 0.488 4.839 4.350 0.002 0.000 0.262 26 E C 0.204 176.894 176.600 0.149 0.000 1.093 26 E CA -0.388 56.108 56.400 0.160 0.000 0.908 26 E CB 0.569 30.389 29.700 0.200 0.000 1.091 26 E HN 0.194 nan 8.360 nan 0.000 0.425 27 S N 0.759 116.526 115.700 0.113 0.000 2.572 27 S HA 0.127 4.598 4.470 0.002 0.000 0.279 27 S C 0.223 174.900 174.600 0.128 0.000 1.341 27 S CA -0.220 58.020 58.200 0.067 0.000 1.043 27 S CB 0.167 63.396 63.200 0.048 0.000 0.887 27 S HN 0.273 nan 8.310 nan 0.000 0.516 28 I N 4.095 124.658 120.570 -0.011 0.000 2.307 28 I HA 0.276 4.447 4.170 0.002 0.000 0.289 28 I C -2.331 173.786 176.117 0.001 0.000 1.021 28 I CA -2.381 58.910 61.300 -0.016 0.000 1.224 28 I CB 1.091 38.968 38.000 -0.205 0.000 1.376 28 I HN 0.298 nan 8.210 nan 0.000 0.470 29 P HA -0.021 nan 4.420 nan 0.000 0.267 29 P C -0.370 176.928 177.300 -0.004 0.000 1.200 29 P CA -0.308 62.810 63.100 0.030 0.000 0.772 29 P CB 0.513 32.245 31.700 0.052 0.000 0.855 30 K N 2.742 123.132 120.400 -0.017 0.000 2.524 30 K HA -0.110 4.211 4.320 0.002 0.000 0.279 30 K C 0.286 176.880 176.600 -0.010 0.000 0.993 30 K CA 0.654 56.924 56.287 -0.028 0.000 1.030 30 K CB -0.153 32.332 32.500 -0.026 0.000 0.891 30 K HN 0.519 nan 8.250 nan 0.000 0.488 31 D N 0.282 120.682 120.400 0.001 0.000 2.653 31 D HA -0.187 4.454 4.640 0.002 0.000 0.184 31 D C -0.229 176.139 176.300 0.114 0.000 0.993 31 D CA 1.662 55.683 54.000 0.035 0.000 1.027 31 D CB -1.312 39.468 40.800 -0.034 0.000 1.089 31 D HN 0.680 nan 8.370 nan 0.000 0.447 32 S N 0.270 116.019 115.700 0.082 0.000 2.593 32 S HA 0.350 4.822 4.470 0.002 0.000 0.269 32 S C 0.206 174.883 174.600 0.128 0.000 1.334 32 S CA -0.833 57.436 58.200 0.114 0.000 1.015 32 S CB 1.947 65.206 63.200 0.098 0.000 0.912 32 S HN 0.254 nan 8.310 nan 0.000 0.541 33 L N 2.616 123.909 121.223 0.116 0.000 2.369 33 L HA 0.403 4.744 4.340 0.002 0.000 0.279 33 L C 0.330 177.263 176.870 0.105 0.000 1.108 33 L CA 0.166 55.013 54.840 0.013 0.000 0.852 33 L CB -0.097 41.905 42.059 -0.095 0.000 1.169 33 L HN 0.902 nan 8.230 nan 0.000 0.452 34 R N 4.878 125.406 120.500 0.046 0.000 2.744 34 R HA 0.810 5.151 4.340 0.002 0.000 0.279 34 R C -1.446 174.991 176.300 0.228 0.000 0.977 34 R CA -0.920 55.260 56.100 0.134 0.000 0.906 34 R CB 1.693 31.954 30.300 -0.064 0.000 1.197 34 R HN 0.531 nan 8.270 nan 0.000 0.463 35 M N 1.612 121.358 119.600 0.244 0.000 2.535 35 M HA 0.642 5.123 4.480 0.002 0.000 0.314 35 M C -0.941 175.457 176.300 0.163 0.000 1.153 35 M CA -0.961 54.317 55.300 -0.038 0.000 0.924 35 M CB 2.579 34.587 32.600 -0.988 0.000 1.710 35 M HN 0.904 nan 8.290 nan 0.000 0.451 36 A N 2.819 125.603 122.820 -0.059 0.000 2.380 36 A HA 0.867 5.188 4.320 0.002 0.000 0.315 36 A C -0.950 176.640 177.584 0.010 0.000 1.101 36 A CA -0.714 51.223 52.037 -0.167 0.000 0.771 36 A CB 1.124 19.489 19.000 -1.058 0.000 1.287 36 A HN 0.868 nan 8.150 nan 0.000 0.436 37 I N 2.637 123.280 120.570 0.121 0.000 2.331 37 I HA 0.221 4.392 4.170 0.002 0.000 0.292 37 I C -0.321 175.688 176.117 -0.180 0.000 0.998 37 I CA -0.302 61.006 61.300 0.015 0.000 1.267 37 I CB 1.333 39.396 38.000 0.104 0.000 1.386 37 I HN 0.494 nan 8.210 nan 0.000 0.476 38 M N 7.569 127.015 119.600 -0.257 0.000 2.108 38 M HA 0.336 4.817 4.480 0.002 0.000 0.354 38 M C -0.383 175.761 176.300 -0.260 0.000 1.229 38 M CA -0.586 54.561 55.300 -0.254 0.000 1.081 38 M CB 0.870 33.342 32.600 -0.213 0.000 1.606 38 M HN 0.345 nan 8.290 nan 0.000 0.467 39 V N 1.489 121.235 119.914 -0.280 0.000 2.769 39 V HA 0.563 4.684 4.120 0.002 0.000 0.312 39 V C -0.099 175.862 176.094 -0.221 0.000 1.061 39 V CA -1.051 61.077 62.300 -0.288 0.000 0.931 39 V CB 2.104 33.658 31.823 -0.448 0.000 1.010 39 V HN 0.712 nan 8.190 nan 0.000 0.433 40 Q N 1.656 121.337 119.800 -0.198 0.000 2.373 40 Q HA 0.393 4.734 4.340 0.002 0.000 0.255 40 Q C 0.029 175.880 176.000 -0.249 0.000 0.980 40 Q CA 0.266 55.951 55.803 -0.196 0.000 0.882 40 Q CB 1.667 30.308 28.738 -0.162 0.000 1.249 40 Q HN 0.952 nan 8.270 nan 0.000 0.438 41 S N 1.635 117.108 115.700 -0.378 0.000 2.578 41 S HA 0.410 4.882 4.470 0.002 0.000 0.283 41 S C -1.673 172.662 174.600 -0.441 0.000 1.195 41 S CA -1.563 56.317 58.200 -0.533 0.000 1.050 41 S CB 0.767 63.224 63.200 -1.238 0.000 1.012 41 S HN 0.391 nan 8.310 nan 0.000 0.511 42 P HA 0.112 nan 4.420 nan 0.000 0.234 42 P C 0.950 178.155 177.300 -0.158 0.000 1.175 42 P CA 0.548 63.538 63.100 -0.184 0.000 0.801 42 P CB 0.131 31.767 31.700 -0.107 0.000 0.891 43 M N -0.579 118.905 119.600 -0.193 0.000 2.558 43 M HA 0.226 4.707 4.480 0.002 0.000 0.255 43 M C 0.378 176.788 176.300 0.183 0.000 1.113 43 M CA 0.563 55.880 55.300 0.028 0.000 1.097 43 M CB -0.851 31.863 32.600 0.191 0.000 1.426 43 M HN -0.019 nan 8.290 nan 0.000 0.488 44 F N -2.912 117.036 119.950 -0.003 0.000 2.842 44 F HA 0.527 5.055 4.527 0.002 0.000 0.319 44 F C -1.025 174.770 175.800 -0.008 0.000 1.159 44 F CA -2.299 55.699 58.000 -0.003 0.000 0.902 44 F CB 0.356 39.356 39.000 0.000 0.000 1.311 44 F HN -0.209 nan 8.300 nan 0.000 0.453 45 D N 0.212 120.727 120.400 0.191 0.000 2.339 45 D HA 0.537 5.178 4.640 0.002 0.000 0.245 45 D C 0.207 176.631 176.300 0.207 0.000 1.115 45 D CA 1.672 55.724 54.000 0.087 0.000 0.917 45 D CB 1.393 42.239 40.800 0.078 0.000 1.192 45 D HN 1.320 nan 8.370 nan 0.000 0.428 46 G N 1.564 110.403 108.800 0.065 0.000 2.592 46 G HA2 -0.032 3.929 3.960 0.002 0.000 0.685 46 G HA3 -0.032 3.929 3.960 0.002 0.000 0.685 46 G C -0.870 174.039 174.900 0.014 0.000 1.278 46 G CA -0.927 44.241 45.100 0.113 0.000 0.822 46 G HN 0.576 nan 8.290 nan 0.000 0.652 47 K N -0.687 119.722 120.400 0.014 0.000 2.154 47 K HA 0.681 5.003 4.320 0.002 0.000 0.264 47 K C -0.159 176.452 176.600 0.019 0.000 1.008 47 K CA -0.531 55.735 56.287 -0.036 0.000 0.937 47 K CB 1.699 34.164 32.500 -0.058 0.000 1.002 47 K HN 0.444 nan 8.250 nan 0.000 0.469 48 V N 3.890 123.783 119.914 -0.036 0.000 2.733 48 V HA 0.294 4.415 4.120 0.002 0.000 0.306 48 V C -2.516 173.520 176.094 -0.096 0.000 1.084 48 V CA -2.050 60.258 62.300 0.013 0.000 0.905 48 V CB 2.180 34.063 31.823 0.099 0.000 1.010 48 V HN 0.688 nan 8.190 nan 0.000 0.424 49 P HA 0.333 nan 4.420 nan 0.000 0.279 49 P C -0.917 176.222 177.300 -0.269 0.000 1.239 49 P CA -0.111 62.715 63.100 -0.457 0.000 0.789 49 P CB 0.323 31.412 31.700 -1.018 0.000 0.933 50 H N 1.762 120.606 119.070 -0.377 0.000 2.623 50 H HA 0.182 4.739 4.556 0.002 0.000 0.299 50 H C -0.490 174.732 175.328 -0.176 0.000 1.052 50 H CA -0.511 55.409 56.048 -0.215 0.000 1.231 50 H CB 0.520 30.260 29.762 -0.038 0.000 1.389 50 H HN 0.455 nan 8.280 nan 0.000 0.469 51 W N 3.160 124.476 121.300 0.026 0.000 2.313 51 W HA 0.296 4.957 4.660 0.001 0.000 0.328 51 W C -0.542 175.886 176.519 -0.151 0.000 1.197 51 W CA -0.419 56.942 57.345 0.026 0.000 1.235 51 W CB 0.749 30.188 29.460 -0.036 0.000 1.158 51 W HN 0.503 nan 8.180 nan 0.000 0.578 52 Y N -0.301 120.196 120.300 0.328 0.000 2.553 52 Y HA 0.248 4.799 4.550 0.002 0.000 0.347 52 Y C 0.045 176.025 175.900 0.133 0.000 1.019 52 Y CA -1.485 56.730 58.100 0.192 0.000 1.032 52 Y CB 1.315 39.948 38.460 0.289 0.000 1.284 52 Y HN 0.315 nan 8.280 nan 0.000 0.466 53 H N 1.377 120.653 119.070 0.344 0.000 2.948 53 H HA -0.070 4.487 4.556 0.002 0.000 0.351 53 H C 0.636 176.181 175.328 0.362 0.000 1.079 53 H CA 0.563 56.788 56.048 0.295 0.000 1.407 53 H CB 0.558 30.460 29.762 0.234 0.000 1.373 53 H HN 0.749 nan 8.280 nan 0.000 0.605 54 F N 1.857 122.004 119.950 0.329 0.000 2.063 54 F HA -0.346 4.182 4.527 0.002 0.000 0.298 54 F C 2.440 178.499 175.800 0.432 0.000 1.109 54 F CA 2.121 60.308 58.000 0.311 0.000 1.212 54 F CB -0.451 38.702 39.000 0.254 0.000 0.973 54 F HN 0.631 nan 8.300 nan 0.000 0.480 55 S N -0.857 115.123 115.700 0.468 0.000 2.368 55 S HA -0.231 4.240 4.470 0.002 0.000 0.224 55 S C 2.232 176.995 174.600 0.271 0.000 1.029 55 S CA 1.201 59.606 58.200 0.341 0.000 0.988 55 S CB -1.579 61.795 63.200 0.290 0.000 0.838 55 S HN 0.512 nan 8.310 nan 0.000 0.462 56 C N 1.144 120.635 119.300 0.318 0.000 2.413 56 C HA -0.017 4.444 4.460 0.002 0.000 0.276 56 C C 2.339 177.455 174.990 0.210 0.000 1.248 56 C CA 0.928 60.132 59.018 0.310 0.000 1.742 56 C CB -1.843 26.168 27.740 0.453 0.000 2.017 56 C HN 0.675 nan 8.230 nan 0.000 0.481 57 F N 0.095 120.027 119.950 -0.031 0.000 2.126 57 F HA -0.195 4.333 4.527 0.002 0.000 0.299 57 F C 2.012 177.536 175.800 -0.459 0.000 1.096 57 F CA 1.885 59.602 58.000 -0.471 0.000 1.255 57 F CB -0.363 38.242 39.000 -0.660 0.000 0.997 57 F HN 0.325 nan 8.300 nan 0.000 0.479 58 W N 0.805 122.073 121.300 -0.053 0.000 2.476 58 W HA 0.009 4.670 4.660 0.002 0.000 0.281 58 W C 2.312 178.742 176.519 -0.149 0.000 1.230 58 W CA 0.670 57.948 57.345 -0.111 0.000 1.287 58 W CB -0.320 29.075 29.460 -0.109 0.000 1.108 58 W HN -0.175 nan 8.180 nan 0.000 0.567 59 K N 0.332 120.775 120.400 0.072 0.000 2.103 59 K HA -0.173 4.149 4.320 0.002 0.000 0.207 59 K C 1.696 178.235 176.600 -0.103 0.000 1.048 59 K CA 1.841 58.136 56.287 0.014 0.000 0.930 59 K CB -0.709 31.820 32.500 0.048 0.000 0.716 59 K HN 0.215 nan 8.250 nan 0.000 0.444 60 V N -1.567 118.205 119.914 -0.237 0.000 3.630 60 V HA 0.235 4.356 4.120 0.002 0.000 0.273 60 V C 0.430 176.214 176.094 -0.518 0.000 1.248 60 V CA 0.224 62.332 62.300 -0.320 0.000 1.170 60 V CB -1.111 30.530 31.823 -0.303 0.000 0.899 60 V HN 0.354 nan 8.190 nan 0.000 0.457 61 G N 0.540 109.030 108.800 -0.516 0.000 3.439 61 G HA2 -0.076 3.885 3.960 0.002 0.000 0.684 61 G HA3 -0.076 3.885 3.960 0.002 0.000 0.684 61 G C -0.734 173.699 174.900 -0.778 0.000 1.005 61 G CA -0.133 44.691 45.100 -0.461 0.000 0.837 61 G HN 0.896 nan 8.290 nan 0.000 0.470 62 H N 1.086 120.081 119.070 -0.125 0.000 3.042 62 H HA 0.450 5.007 4.556 0.002 0.000 0.345 62 H C -0.418 174.919 175.328 0.014 0.000 1.052 62 H CA -0.403 55.568 56.048 -0.129 0.000 1.311 62 H CB 2.021 31.563 29.762 -0.366 0.000 1.810 62 H HN 0.383 nan 8.280 nan 0.000 0.505 63 S N 3.892 119.668 115.700 0.127 0.000 3.208 63 S HA 0.280 4.751 4.470 0.002 0.000 0.195 63 S C 0.854 175.503 174.600 0.081 0.000 1.394 63 S CA -0.464 57.789 58.200 0.088 0.000 1.127 63 S CB -0.733 62.501 63.200 0.056 0.000 1.282 63 S HN 0.346 nan 8.310 nan 0.000 0.513 64 I N 2.736 123.357 120.570 0.085 0.000 2.308 64 I HA 0.227 4.398 4.170 0.002 0.000 0.293 64 I C 1.368 177.486 176.117 0.001 0.000 1.078 64 I CA -0.667 60.651 61.300 0.028 0.000 1.292 64 I CB 0.573 38.561 38.000 -0.019 0.000 1.423 64 I HN 0.212 nan 8.210 nan 0.000 0.493 65 R N 4.125 124.614 120.500 -0.019 0.000 2.056 65 R HA 0.023 4.364 4.340 0.002 0.000 0.227 65 R C 0.570 176.664 176.300 -0.343 0.000 1.149 65 R CA 1.338 57.341 56.100 -0.161 0.000 0.937 65 R CB -0.291 29.959 30.300 -0.083 0.000 0.835 65 R HN 0.590 nan 8.270 nan 0.000 0.430 66 H N 0.654 119.694 119.070 -0.049 0.000 2.683 66 H HA 0.226 4.783 4.556 0.001 0.000 0.270 66 H C -1.787 173.439 175.328 -0.171 0.000 1.201 66 H CA -1.923 54.064 56.048 -0.102 0.000 1.277 66 H CB 1.528 31.241 29.762 -0.083 0.000 1.400 66 H HN -0.025 nan 8.280 nan 0.000 0.504 67 P HA -0.213 nan 4.420 nan 0.000 0.216 67 P C 1.106 178.042 177.300 -0.607 0.000 1.153 67 P CA 1.592 64.515 63.100 -0.294 0.000 0.858 67 P CB 0.264 31.783 31.700 -0.302 0.000 0.789 68 D N -1.151 118.704 120.400 -0.908 0.000 2.190 68 D HA -0.148 4.493 4.640 0.002 0.000 0.200 68 D C 1.751 177.890 176.300 -0.267 0.000 0.992 68 D CA 0.835 54.293 54.000 -0.903 0.000 0.854 68 D CB -0.960 39.553 40.800 -0.479 0.000 0.936 68 D HN 0.111 nan 8.370 nan 0.000 0.462 69 V N -0.500 119.328 119.914 -0.144 0.000 3.212 69 V HA 0.027 4.148 4.120 0.002 0.000 0.244 69 V C 1.613 177.711 176.094 0.006 0.000 1.151 69 V CA 0.693 62.969 62.300 -0.040 0.000 1.119 69 V CB 0.137 31.935 31.823 -0.041 0.000 0.838 69 V HN 0.087 nan 8.190 nan 0.000 0.470 70 E N 0.091 120.304 120.200 0.022 0.000 2.230 70 E HA 0.070 4.421 4.350 0.002 0.000 0.192 70 E C 0.395 177.087 176.600 0.153 0.000 0.987 70 E CA 0.465 56.927 56.400 0.102 0.000 0.841 70 E CB 0.448 30.235 29.700 0.146 0.000 0.783 70 E HN 0.456 nan 8.360 nan 0.000 0.481 71 V N 3.027 123.000 119.914 0.098 0.000 2.318 71 V HA 0.066 4.188 4.120 0.002 0.000 0.271 71 V C -0.278 175.901 176.094 0.143 0.000 1.030 71 V CA -0.810 61.574 62.300 0.139 0.000 0.844 71 V CB 0.913 32.806 31.823 0.116 0.000 1.015 71 V HN 0.046 nan 8.190 nan 0.000 0.460 72 D N 4.145 124.614 120.400 0.115 0.000 2.488 72 D HA 0.349 4.991 4.640 0.002 0.000 0.238 72 D C 1.251 177.624 176.300 0.122 0.000 1.138 72 D CA 1.857 55.918 54.000 0.102 0.000 0.873 72 D CB 0.977 41.815 40.800 0.064 0.000 1.183 72 D HN 0.917 nan 8.370 nan 0.000 0.458 73 G N 3.073 111.948 108.800 0.125 0.000 2.176 73 G HA2 -0.363 3.598 3.960 0.002 0.000 0.253 73 G HA3 -0.363 3.598 3.960 0.002 0.000 0.253 73 G C 0.819 175.782 174.900 0.105 0.000 0.979 73 G CA 0.329 45.490 45.100 0.103 0.000 0.641 73 G HN 0.548 nan 8.290 nan 0.000 0.530 74 F N 2.818 122.779 119.950 0.020 0.000 2.134 74 F HA -0.075 4.453 4.527 0.001 0.000 0.299 74 F C 2.667 178.477 175.800 0.017 0.000 1.097 74 F CA 2.611 60.617 58.000 0.011 0.000 1.264 74 F CB -0.198 38.816 39.000 0.023 0.000 1.001 74 F HN 0.322 nan 8.300 nan 0.000 0.479 75 S N -0.331 115.466 115.700 0.162 0.000 2.399 75 S HA -0.195 4.276 4.470 0.002 0.000 0.231 75 S C 1.415 176.012 174.600 -0.004 0.000 1.022 75 S CA 1.309 59.558 58.200 0.082 0.000 0.983 75 S CB -0.603 62.686 63.200 0.149 0.000 0.803 75 S HN 0.424 nan 8.310 nan 0.000 0.480 76 E N 1.079 121.284 120.200 0.009 0.000 2.512 76 E HA 0.285 4.636 4.350 0.002 0.000 0.195 76 E C 0.052 176.668 176.600 0.027 0.000 1.083 76 E CA -0.037 56.381 56.400 0.030 0.000 0.873 76 E CB -0.310 29.423 29.700 0.055 0.000 0.897 76 E HN 0.559 nan 8.360 nan 0.000 0.514 77 L N 0.920 122.090 121.223 -0.087 0.000 2.399 77 L HA 0.311 4.652 4.340 0.002 0.000 0.266 77 L C 0.759 177.646 176.870 0.027 0.000 1.114 77 L CA -0.699 54.098 54.840 -0.071 0.000 0.804 77 L CB 0.806 42.672 42.059 -0.323 0.000 1.146 77 L HN -0.051 nan 8.230 nan 0.000 0.451 78 R N 0.408 121.015 120.500 0.179 0.000 2.698 78 R HA -0.153 4.188 4.340 0.002 0.000 0.266 78 R C 0.612 176.964 176.300 0.086 0.000 1.026 78 R CA 0.318 56.500 56.100 0.137 0.000 1.102 78 R CB 0.453 30.835 30.300 0.137 0.000 0.978 78 R HN 0.646 nan 8.270 nan 0.000 0.436 79 W N 3.973 125.251 121.300 -0.037 0.000 2.333 79 W HA -0.265 4.396 4.660 0.003 0.000 0.316 79 W C 1.739 178.230 176.519 -0.046 0.000 1.215 79 W CA 2.140 59.456 57.345 -0.049 0.000 1.278 79 W CB -0.118 29.329 29.460 -0.021 0.000 1.154 79 W HN 0.763 nan 8.180 nan 0.000 0.486 80 D N -0.769 119.756 120.400 0.209 0.000 2.263 80 D HA -0.224 4.417 4.640 0.002 0.000 0.208 80 D C 1.263 177.439 176.300 -0.207 0.000 0.971 80 D CA 1.643 55.622 54.000 -0.034 0.000 0.867 80 D CB -0.871 40.045 40.800 0.194 0.000 0.929 80 D HN 0.215 nan 8.370 nan 0.000 0.492 81 D N 0.699 121.000 120.400 -0.165 0.000 2.183 81 D HA -0.069 4.572 4.640 0.002 0.000 0.205 81 D C 2.206 178.333 176.300 -0.288 0.000 0.962 81 D CA 0.492 54.373 54.000 -0.198 0.000 0.849 81 D CB -0.178 40.556 40.800 -0.111 0.000 0.978 81 D HN 0.361 nan 8.370 nan 0.000 0.488 82 Q N 0.202 119.744 119.800 -0.430 0.000 2.197 82 Q HA -0.184 4.157 4.340 0.002 0.000 0.207 82 Q C 1.970 177.802 176.000 -0.280 0.000 0.984 82 Q CA 1.007 56.457 55.803 -0.589 0.000 0.869 82 Q CB 0.090 28.371 28.738 -0.761 0.000 0.906 82 Q HN 0.259 nan 8.270 nan 0.000 0.426 83 Q N 0.523 120.041 119.800 -0.469 0.000 2.062 83 Q HA -0.073 4.268 4.340 0.002 0.000 0.196 83 Q C 1.801 177.692 176.000 -0.181 0.000 0.967 83 Q CA 0.988 56.559 55.803 -0.386 0.000 0.832 83 Q CB -0.252 28.108 28.738 -0.631 0.000 0.899 83 Q HN 0.271 nan 8.270 nan 0.000 0.442 84 K N 0.465 120.759 120.400 -0.177 0.000 2.113 84 K HA -0.132 4.189 4.320 0.002 0.000 0.208 84 K C 2.003 178.622 176.600 0.033 0.000 1.047 84 K CA 1.183 57.407 56.287 -0.106 0.000 0.928 84 K CB 0.115 32.491 32.500 -0.207 0.000 0.716 84 K HN -0.009 nan 8.250 nan 0.000 0.446 85 V N 1.243 121.218 119.914 0.101 0.000 2.270 85 V HA -0.236 3.885 4.120 0.002 0.000 0.245 85 V C 2.195 178.364 176.094 0.126 0.000 1.043 85 V CA 1.780 64.260 62.300 0.300 0.000 1.014 85 V CB -0.351 31.735 31.823 0.439 0.000 0.645 85 V HN 0.341 nan 8.190 nan 0.000 0.447 86 K N -0.103 120.358 120.400 0.101 0.000 2.009 86 K HA -0.241 4.080 4.320 0.002 0.000 0.210 86 K C 2.292 178.836 176.600 -0.093 0.000 1.049 86 K CA 1.712 57.994 56.287 -0.008 0.000 0.929 86 K CB -0.254 32.247 32.500 0.002 0.000 0.714 86 K HN 0.192 nan 8.250 nan 0.000 0.440 87 K N 0.170 120.516 120.400 -0.090 0.000 2.113 87 K HA -0.114 4.208 4.320 0.002 0.000 0.208 87 K C 2.044 178.532 176.600 -0.186 0.000 1.047 87 K CA 1.814 58.034 56.287 -0.111 0.000 0.928 87 K CB -0.442 32.008 32.500 -0.083 0.000 0.716 87 K HN 0.154 nan 8.250 nan 0.000 0.446 88 T N -0.048 114.349 114.554 -0.263 0.000 2.851 88 T HA -0.014 4.338 4.350 0.002 0.000 0.262 88 T C 1.864 176.067 174.700 -0.828 0.000 1.043 88 T CA 1.092 62.866 62.100 -0.542 0.000 1.140 88 T CB -0.282 68.155 68.868 -0.717 0.000 0.872 88 T HN 0.292 nan 8.240 nan 0.000 0.446 89 A N 1.842 124.206 122.820 -0.760 0.000 1.858 89 A HA -0.125 4.196 4.320 0.002 0.000 0.216 89 A C 2.237 179.658 177.584 -0.272 0.000 1.190 89 A CA 1.546 53.256 52.037 -0.545 0.000 0.617 89 A CB -0.573 18.337 19.000 -0.150 0.000 0.827 89 A HN 0.322 nan 8.150 nan 0.000 0.443 90 E N 0.465 120.536 120.200 -0.215 0.000 2.160 90 E HA 0.074 4.425 4.350 0.002 0.000 0.195 90 E C 1.373 177.891 176.600 -0.136 0.000 0.991 90 E CA 0.716 57.026 56.400 -0.150 0.000 0.810 90 E CB -0.782 28.843 29.700 -0.125 0.000 0.742 90 E HN 0.641 nan 8.360 nan 0.000 0.466 91 A N 0.000 122.717 122.820 -0.172 0.000 2.254 91 A HA 0.000 4.321 4.320 0.002 0.000 0.244 91 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 91 A CB 0.000 18.904 19.000 -0.161 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486