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 2ozj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARLKNLPQER PLPLASLIEA RENQVLSXAL AQSDRVQISL FSFADGESVS DATA SEQUENCE EEEYFGDTLY LILQGEAVIT FDDQKIDLVP EDVLXVPAHK IHAIAGKGRF DATA SEQUENCE KXLQITLID 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 R N 1.917 122.410 120.500 -0.012 0.000 2.836 3 R HA 0.900 5.237 4.340 -0.005 0.000 0.269 3 R C -1.401 174.889 176.300 -0.016 0.000 1.010 3 R CA -0.913 55.179 56.100 -0.013 0.000 0.930 3 R CB 1.299 31.592 30.300 -0.012 0.000 1.218 3 R HN 0.476 nan 8.270 nan 0.000 0.473 4 L N 1.299 122.512 121.223 -0.017 0.000 2.344 4 L HA 0.608 4.945 4.340 -0.005 0.000 0.272 4 L C -0.237 176.621 176.870 -0.020 0.000 1.035 4 L CA -0.742 54.086 54.840 -0.020 0.000 0.807 4 L CB 1.501 43.549 42.059 -0.019 0.000 1.237 4 L HN 0.824 nan 8.230 nan 0.000 0.442 5 K N 0.002 120.387 120.400 -0.025 0.000 2.578 5 K HA 0.431 4.748 4.320 -0.005 0.000 0.287 5 K C -0.655 175.927 176.600 -0.030 0.000 1.010 5 K CA -0.928 55.344 56.287 -0.025 0.000 0.889 5 K CB 1.191 33.676 32.500 -0.024 0.000 1.514 5 K HN 0.408 nan 8.250 nan 0.000 0.424 6 N N -0.276 118.408 118.700 -0.028 0.000 2.725 6 N HA -0.166 4.571 4.740 -0.005 0.000 0.249 6 N C -1.334 174.158 175.510 -0.030 0.000 1.103 6 N CA 1.074 54.106 53.050 -0.030 0.000 0.707 6 N CB -1.272 37.191 38.487 -0.039 0.000 1.043 6 N HN 0.550 nan 8.380 nan 0.000 0.553 7 L N 0.249 121.457 121.223 -0.024 0.000 2.388 7 L HA 0.585 4.923 4.340 -0.005 0.000 0.264 7 L C -1.850 175.010 176.870 -0.017 0.000 0.998 7 L CA -1.661 53.166 54.840 -0.022 0.000 0.817 7 L CB 1.967 44.013 42.059 -0.021 0.000 1.338 7 L HN -0.165 nan 8.230 nan 0.000 0.414 8 P HA 0.158 nan 4.420 nan 0.000 0.271 8 P C -0.801 176.493 177.300 -0.010 0.000 1.216 8 P CA -0.248 62.845 63.100 -0.012 0.000 0.776 8 P CB 1.144 32.838 31.700 -0.010 0.000 0.881 9 Q N 0.490 120.285 119.800 -0.009 0.000 2.280 9 Q HA 0.051 4.388 4.340 -0.005 0.000 0.244 9 Q C 1.042 177.038 176.000 -0.007 0.000 0.847 9 Q CA 0.342 56.140 55.803 -0.008 0.000 0.945 9 Q CB 0.765 29.498 28.738 -0.008 0.000 1.115 9 Q HN 0.600 nan 8.270 nan 0.000 0.513 10 E N 0.724 120.920 120.200 -0.006 0.000 2.421 10 E HA 0.107 4.454 4.350 -0.005 0.000 0.209 10 E C 0.543 177.140 176.600 -0.005 0.000 0.871 10 E CA 0.001 56.397 56.400 -0.005 0.000 1.064 10 E CB 0.796 30.493 29.700 -0.005 0.000 1.075 10 E HN -0.029 nan 8.360 nan 0.000 0.513 11 R N 2.242 122.739 120.500 -0.005 0.000 2.451 11 R HA 0.371 4.708 4.340 -0.005 0.000 0.307 11 R C -3.028 173.269 176.300 -0.005 0.000 0.965 11 R CA -1.851 54.246 56.100 -0.005 0.000 0.865 11 R CB 1.340 31.637 30.300 -0.004 0.000 1.174 11 R HN -0.256 nan 8.270 nan 0.000 0.455 12 P HA 0.154 nan 4.420 nan 0.000 0.269 12 P C -0.991 176.306 177.300 -0.005 0.000 1.209 12 P CA -0.148 62.949 63.100 -0.005 0.000 0.776 12 P CB 0.708 32.406 31.700 -0.003 0.000 0.876 13 L N 2.955 124.174 121.223 -0.005 0.000 2.393 13 L HA 0.520 4.857 4.340 -0.005 0.000 0.260 13 L C -2.374 174.493 176.870 -0.004 0.000 1.002 13 L CA -2.391 52.446 54.840 -0.005 0.000 0.818 13 L CB 1.958 44.013 42.059 -0.007 0.000 1.369 13 L HN 0.215 nan 8.230 nan 0.000 0.412 14 P HA 0.091 nan 4.420 nan 0.000 0.271 14 P C 0.408 177.706 177.300 -0.004 0.000 1.216 14 P CA -0.476 62.623 63.100 -0.001 0.000 0.776 14 P CB 0.890 32.590 31.700 0.000 0.000 0.881 15 L N 3.448 124.670 121.223 -0.002 0.000 2.083 15 L HA -0.148 4.190 4.340 -0.005 0.000 0.209 15 L C 2.185 179.051 176.870 -0.008 0.000 1.083 15 L CA 2.182 57.018 54.840 -0.006 0.000 0.752 15 L CB -1.441 40.617 42.059 -0.001 0.000 0.899 15 L HN 0.497 nan 8.230 nan 0.000 0.433 16 A N -1.239 121.580 122.820 -0.002 0.000 2.019 16 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 16 A C 2.419 179.998 177.584 -0.009 0.000 1.164 16 A CA 1.717 53.752 52.037 -0.004 0.000 0.644 16 A CB -0.942 18.061 19.000 0.004 0.000 0.805 16 A HN 0.630 nan 8.150 nan 0.000 0.449 17 S N -0.496 115.199 115.700 -0.008 0.000 2.515 17 S HA 0.083 4.550 4.470 -0.005 0.000 0.231 17 S C 1.476 176.069 174.600 -0.013 0.000 0.987 17 S CA 0.858 59.053 58.200 -0.009 0.000 0.936 17 S CB -0.505 62.691 63.200 -0.006 0.000 0.766 17 S HN 0.473 nan 8.310 nan 0.000 0.528 18 L N 0.308 121.521 121.223 -0.018 0.000 2.554 18 L HA 0.510 4.847 4.340 -0.005 0.000 0.226 18 L C 0.683 177.536 176.870 -0.029 0.000 1.137 18 L CA 0.303 55.129 54.840 -0.023 0.000 0.863 18 L CB -0.035 42.007 42.059 -0.028 0.000 0.985 18 L HN 0.391 nan 8.230 nan 0.000 0.451 19 I N -0.548 120.005 120.570 -0.028 0.000 2.619 19 I HA 0.221 4.388 4.170 -0.005 0.000 0.292 19 I C -0.458 175.646 176.117 -0.022 0.000 1.100 19 I CA -0.574 60.709 61.300 -0.030 0.000 1.043 19 I CB 2.324 40.298 38.000 -0.043 0.000 1.239 19 I HN -0.037 nan 8.210 nan 0.000 0.420 20 E N 4.560 124.751 120.200 -0.015 0.000 2.369 20 E HA 0.606 4.953 4.350 -0.005 0.000 0.255 20 E C -0.700 175.892 176.600 -0.013 0.000 1.172 20 E CA -0.617 55.777 56.400 -0.010 0.000 0.932 20 E CB 1.048 30.746 29.700 -0.003 0.000 1.040 20 E HN 0.576 nan 8.360 nan 0.000 0.454 21 A N 2.086 124.900 122.820 -0.011 0.000 2.340 21 A HA 0.426 4.744 4.320 -0.005 0.000 0.297 21 A C -0.693 176.895 177.584 0.007 0.000 1.195 21 A CA -0.804 51.225 52.037 -0.014 0.000 0.769 21 A CB 0.727 19.709 19.000 -0.030 0.000 1.163 21 A HN 0.360 nan 8.150 nan 0.000 0.472 22 R N 1.495 122.009 120.500 0.023 0.000 2.668 22 R HA 0.313 4.650 4.340 -0.005 0.000 0.279 22 R C 0.331 176.661 176.300 0.050 0.000 0.976 22 R CA -0.606 55.515 56.100 0.034 0.000 0.978 22 R CB 1.599 31.921 30.300 0.037 0.000 1.133 22 R HN 0.882 nan 8.270 nan 0.000 0.484 23 E N 1.094 121.321 120.200 0.045 0.000 2.072 23 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 23 E C 0.413 177.054 176.600 0.067 0.000 0.985 23 E CA 1.577 58.009 56.400 0.053 0.000 0.801 23 E CB 0.256 29.979 29.700 0.038 0.000 0.750 23 E HN 0.420 nan 8.360 nan 0.000 0.452 24 N N -0.353 118.380 118.700 0.055 0.000 2.171 24 N HA 0.115 4.852 4.740 -0.005 0.000 0.212 24 N C -0.662 174.877 175.510 0.049 0.000 1.184 24 N CA 0.067 53.148 53.050 0.051 0.000 0.888 24 N CB 0.905 39.412 38.487 0.034 0.000 1.038 24 N HN 0.167 nan 8.380 nan 0.000 0.517 25 Q N 0.162 119.998 119.800 0.059 0.000 2.387 25 Q HA 0.559 4.896 4.340 -0.005 0.000 0.273 25 Q C -0.882 175.169 176.000 0.085 0.000 1.089 25 Q CA -0.786 55.049 55.803 0.054 0.000 0.824 25 Q CB 3.130 31.892 28.738 0.040 0.000 1.367 25 Q HN -0.180 nan 8.270 nan 0.000 0.443 26 V N 2.630 122.585 119.914 0.070 0.000 2.398 26 V HA 0.403 4.520 4.120 -0.005 0.000 0.286 26 V C -0.777 175.378 176.094 0.102 0.000 1.026 26 V CA -0.639 61.722 62.300 0.102 0.000 0.868 26 V CB 1.103 32.928 31.823 0.003 0.000 0.982 26 V HN 0.506 nan 8.190 nan 0.000 0.443 27 L N 4.602 125.905 121.223 0.133 0.000 2.346 27 L HA 0.843 5.180 4.340 -0.005 0.000 0.274 27 L C 0.241 177.187 176.870 0.127 0.000 1.007 27 L CA 0.377 55.273 54.840 0.093 0.000 0.818 27 L CB 2.173 44.260 42.059 0.046 0.000 1.284 27 L HN 0.899 nan 8.230 nan 0.000 0.424 31 L N 0.723 121.894 121.223 -0.087 0.000 2.693 31 L HA 0.570 4.908 4.340 -0.005 0.000 0.235 31 L C 0.763 177.606 176.870 -0.046 0.000 1.127 31 L CA 0.837 55.639 54.840 -0.063 0.000 0.914 31 L CB 0.526 42.548 42.059 -0.063 0.000 1.193 31 L HN 0.911 nan 8.230 nan 0.000 0.502 32 A N 0.285 123.078 122.820 -0.044 0.000 2.515 32 A HA 0.619 4.936 4.320 -0.005 0.000 0.298 32 A C -1.173 176.395 177.584 -0.027 0.000 1.059 32 A CA -0.362 51.656 52.037 -0.032 0.000 0.698 32 A CB 1.695 20.677 19.000 -0.031 0.000 1.289 32 A HN 0.069 nan 8.150 nan 0.000 0.404 33 Q N 0.937 120.724 119.800 -0.021 0.000 2.425 33 Q HA 0.617 4.954 4.340 -0.005 0.000 0.254 33 Q C -0.685 175.307 176.000 -0.013 0.000 1.032 33 Q CA 0.090 55.884 55.803 -0.015 0.000 0.798 33 Q CB 1.046 29.776 28.738 -0.013 0.000 1.210 33 Q HN 0.937 nan 8.270 nan 0.000 0.491 34 S N 1.919 117.612 115.700 -0.012 0.000 2.537 34 S HA 0.496 4.963 4.470 -0.005 0.000 0.271 34 S C -0.274 174.322 174.600 -0.008 0.000 1.148 34 S CA 0.220 58.414 58.200 -0.011 0.000 0.868 34 S CB 1.098 64.290 63.200 -0.014 0.000 1.115 34 S HN 0.607 nan 8.310 nan 0.000 0.461 35 D N 1.252 121.648 120.400 -0.007 0.000 2.333 35 D HA 0.216 4.853 4.640 -0.005 0.000 0.208 35 D C 1.812 178.108 176.300 -0.006 0.000 0.984 35 D CA 1.009 55.006 54.000 -0.005 0.000 0.873 35 D CB -0.309 40.488 40.800 -0.005 0.000 0.935 35 D HN 0.761 nan 8.370 nan 0.000 0.521 36 R N -0.633 119.862 120.500 -0.008 0.000 2.254 36 R HA 0.645 4.982 4.340 -0.005 0.000 0.193 36 R C 0.824 177.115 176.300 -0.015 0.000 0.929 36 R CA 0.892 56.986 56.100 -0.009 0.000 1.038 36 R CB 0.009 30.304 30.300 -0.009 0.000 1.009 36 R HN 0.684 nan 8.270 nan 0.000 0.512 37 V N 0.978 120.881 119.914 -0.019 0.000 2.851 37 V HA 0.391 4.508 4.120 -0.005 0.000 0.307 37 V C -1.883 174.192 176.094 -0.032 0.000 1.129 37 V CA -0.802 61.480 62.300 -0.030 0.000 0.932 37 V CB 2.336 34.140 31.823 -0.031 0.000 1.024 37 V HN 0.601 nan 8.190 nan 0.000 0.426 38 Q N 5.946 125.719 119.800 -0.046 0.000 2.307 38 Q HA 0.667 5.004 4.340 -0.005 0.000 0.262 38 Q C -1.209 174.760 176.000 -0.051 0.000 0.961 38 Q CA -0.437 55.340 55.803 -0.042 0.000 0.882 38 Q CB 2.518 31.231 28.738 -0.041 0.000 1.264 38 Q HN 0.677 nan 8.270 nan 0.000 0.446 39 I N 1.523 122.064 120.570 -0.048 0.000 2.447 39 I HA 0.423 4.590 4.170 -0.005 0.000 0.287 39 I C -0.667 175.399 176.117 -0.085 0.000 1.023 39 I CA -0.493 60.775 61.300 -0.055 0.000 1.083 39 I CB 1.996 39.968 38.000 -0.048 0.000 1.245 39 I HN 0.468 nan 8.210 nan 0.000 0.434 40 S N 6.294 121.928 115.700 -0.110 0.000 2.564 40 S HA 0.663 5.130 4.470 -0.005 0.000 0.274 40 S C -0.699 173.710 174.600 -0.319 0.000 1.124 40 S CA -0.764 57.264 58.200 -0.286 0.000 0.869 40 S CB 2.358 65.260 63.200 -0.496 0.000 1.105 40 S HN 0.367 nan 8.310 nan 0.000 0.472 41 L N 2.287 123.263 121.223 -0.412 0.000 2.309 41 L HA 0.666 5.003 4.340 -0.005 0.000 0.282 41 L C -1.430 175.126 176.870 -0.524 0.000 1.036 41 L CA -0.419 54.241 54.840 -0.300 0.000 0.806 41 L CB 0.795 42.755 42.059 -0.165 0.000 1.220 41 L HN 0.577 nan 8.230 nan 0.000 0.429 42 F N 0.356 120.310 119.950 0.006 0.000 2.599 42 F HA 0.575 5.099 4.527 -0.005 0.000 0.311 42 F C -0.031 175.695 175.800 -0.125 0.000 1.076 42 F CA -0.637 57.367 58.000 0.007 0.000 0.937 42 F CB 2.445 41.509 39.000 0.105 0.000 1.282 42 F HN 0.363 nan 8.300 nan 0.000 0.460 43 S N 1.991 117.767 115.700 0.125 0.000 2.540 43 S HA 0.923 5.390 4.470 -0.005 0.000 0.275 43 S C -1.260 173.381 174.600 0.069 0.000 1.123 43 S CA -0.627 57.488 58.200 -0.142 0.000 0.907 43 S CB 2.048 65.183 63.200 -0.108 0.000 1.081 43 S HN 0.805 nan 8.310 nan 0.000 0.476 44 F N -0.956 118.821 119.950 -0.289 0.000 3.052 44 F HA 0.952 5.476 4.527 -0.006 0.000 0.323 44 F C -1.195 174.631 175.800 0.044 0.000 1.178 44 F CA -1.111 56.843 58.000 -0.076 0.000 0.892 44 F CB 0.725 39.716 39.000 -0.016 0.000 1.416 44 F HN 0.901 nan 8.300 nan 0.000 0.488 45 A N 0.967 123.957 122.820 0.284 0.000 2.386 45 A HA 0.777 5.094 4.320 -0.005 0.000 0.311 45 A C -0.493 177.252 177.584 0.268 0.000 1.068 45 A CA -0.116 52.035 52.037 0.189 0.000 0.743 45 A CB 0.575 19.651 19.000 0.126 0.000 1.258 45 A HN 0.954 nan 8.150 nan 0.000 0.429 46 D N 0.832 121.330 120.400 0.164 0.000 3.321 46 D HA -0.235 4.402 4.640 -0.005 0.000 0.178 46 D C 1.091 177.533 176.300 0.236 0.000 1.208 46 D CA 2.127 56.206 54.000 0.133 0.000 1.074 46 D CB -1.016 39.837 40.800 0.089 0.000 0.560 46 D HN 1.164 nan 8.370 nan 0.000 0.618 47 G N -0.162 108.735 108.800 0.162 0.000 3.518 47 G HA2 0.206 4.163 3.960 -0.005 0.000 0.273 47 G HA3 0.206 4.163 3.960 -0.005 0.000 0.273 47 G C 0.995 175.947 174.900 0.087 0.000 1.199 47 G CA 0.614 45.796 45.100 0.137 0.000 0.899 47 G HN 0.256 nan 8.290 nan 0.000 0.533 48 E N -0.244 120.050 120.200 0.156 0.000 2.160 48 E HA -0.112 4.235 4.350 -0.005 0.000 0.195 48 E C 2.591 179.100 176.600 -0.153 0.000 0.991 48 E CA 1.317 57.742 56.400 0.043 0.000 0.810 48 E CB 0.129 29.904 29.700 0.125 0.000 0.742 48 E HN 0.529 nan 8.360 nan 0.000 0.466 49 S N -1.362 114.079 115.700 -0.431 0.000 2.612 49 S HA 0.054 4.521 4.470 -0.005 0.000 0.193 49 S C 0.856 175.255 174.600 -0.334 0.000 0.898 49 S CA 0.564 58.400 58.200 -0.607 0.000 0.872 49 S CB 0.149 62.544 63.200 -1.341 0.000 0.843 49 S HN 0.247 nan 8.310 nan 0.000 0.611 50 V N 2.136 121.886 119.914 -0.273 0.000 5.678 50 V HA -0.169 3.948 4.120 -0.005 0.000 0.205 50 V C 0.300 176.317 176.094 -0.127 0.000 0.703 50 V CA 0.672 62.910 62.300 -0.104 0.000 0.545 50 V CB -2.848 28.969 31.823 -0.010 0.000 0.202 50 V HN 0.691 nan 8.190 nan 0.000 0.481 51 S N 1.615 117.216 115.700 -0.165 0.000 2.616 51 S HA 0.583 5.050 4.470 -0.005 0.000 0.277 51 S C 0.268 174.763 174.600 -0.175 0.000 1.234 51 S CA -0.689 57.420 58.200 -0.152 0.000 1.028 51 S CB 0.686 63.793 63.200 -0.156 0.000 0.988 51 S HN 0.638 nan 8.310 nan 0.000 0.522 52 E N 1.654 121.758 120.200 -0.160 0.000 2.316 52 E HA 0.225 4.572 4.350 -0.005 0.000 0.275 52 E C -0.534 175.905 176.600 -0.269 0.000 1.029 52 E CA -0.088 56.195 56.400 -0.195 0.000 0.871 52 E CB 0.606 30.229 29.700 -0.127 0.000 1.022 52 E HN 0.569 nan 8.360 nan 0.000 0.418 53 E N 2.272 122.211 120.200 -0.435 0.000 2.244 53 E HA 0.301 4.649 4.350 -0.005 0.000 0.266 53 E C -0.740 175.546 176.600 -0.524 0.000 0.914 53 E CA -0.599 55.448 56.400 -0.588 0.000 0.794 53 E CB 2.198 31.392 29.700 -0.842 0.000 1.210 53 E HN 0.500 nan 8.360 nan 0.000 0.414 54 E N 1.990 121.867 120.200 -0.538 0.000 2.361 54 E HA 0.261 4.608 4.350 -0.005 0.000 0.270 54 E C -1.597 174.744 176.600 -0.431 0.000 0.911 54 E CA -0.343 55.861 56.400 -0.326 0.000 0.818 54 E CB 0.572 30.152 29.700 -0.199 0.000 1.332 54 E HN 0.288 nan 8.360 nan 0.000 0.402 55 Y N 2.598 122.853 120.300 -0.076 0.000 2.403 55 Y HA 0.339 4.885 4.550 -0.006 0.000 0.323 55 Y C 0.638 176.314 175.900 -0.374 0.000 1.226 55 Y CA -0.803 57.225 58.100 -0.121 0.000 1.235 55 Y CB 0.663 39.138 38.460 0.024 0.000 1.248 55 Y HN 0.577 nan 8.280 nan 0.000 0.489 56 F N 0.019 119.967 119.950 -0.002 0.000 2.615 56 F HA 0.229 4.754 4.527 -0.004 0.000 0.297 56 F C 1.330 176.984 175.800 -0.244 0.000 1.124 56 F CA 0.573 58.418 58.000 -0.259 0.000 1.451 56 F CB 0.003 38.995 39.000 -0.013 0.000 1.103 56 F HN 0.520 nan 8.300 nan 0.000 0.569 57 G N -1.218 107.616 108.800 0.056 0.000 2.600 57 G HA2 0.354 4.311 3.960 -0.005 0.000 0.303 57 G HA3 0.354 4.311 3.960 -0.005 0.000 0.303 57 G C -1.403 173.496 174.900 -0.002 0.000 1.253 57 G CA -0.667 44.444 45.100 0.018 0.000 0.974 57 G HN -0.241 nan 8.290 nan 0.000 0.483 58 D N 0.191 120.581 120.400 -0.016 0.000 2.399 58 D HA 0.426 5.063 4.640 -0.005 0.000 0.241 58 D C 0.144 176.398 176.300 -0.076 0.000 1.133 58 D CA 0.783 54.766 54.000 -0.029 0.000 0.890 58 D CB 1.193 41.978 40.800 -0.024 0.000 1.201 58 D HN 0.148 nan 8.370 nan 0.000 0.432 59 T N 1.553 116.043 114.554 -0.105 0.000 2.886 59 T HA 0.432 4.779 4.350 -0.005 0.000 0.292 59 T C -0.672 173.879 174.700 -0.250 0.000 1.012 59 T CA -0.657 61.300 62.100 -0.238 0.000 0.982 59 T CB 1.541 70.218 68.868 -0.318 0.000 1.018 59 T HN 0.084 nan 8.240 nan 0.000 0.451 60 L N 3.404 124.460 121.223 -0.277 0.000 2.307 60 L HA 0.634 4.971 4.340 -0.005 0.000 0.284 60 L C -1.727 174.966 176.870 -0.296 0.000 1.023 60 L CA -0.720 54.008 54.840 -0.187 0.000 0.810 60 L CB 0.585 42.596 42.059 -0.081 0.000 1.231 60 L HN 0.592 nan 8.230 nan 0.000 0.423 61 Y N 5.258 125.606 120.300 0.079 0.000 2.352 61 Y HA 0.643 5.189 4.550 -0.006 0.000 0.339 61 Y C -0.569 175.384 175.900 0.088 0.000 0.992 61 Y CA -0.705 57.461 58.100 0.109 0.000 1.100 61 Y CB 1.871 40.407 38.460 0.127 0.000 1.192 61 Y HN 0.503 nan 8.280 nan 0.000 0.458 62 L N 5.028 126.401 121.223 0.250 0.000 2.372 62 L HA 0.579 4.916 4.340 -0.005 0.000 0.274 62 L C -1.482 175.492 176.870 0.174 0.000 0.988 62 L CA -0.606 54.332 54.840 0.164 0.000 0.833 62 L CB 0.715 42.837 42.059 0.104 0.000 1.236 62 L HN 0.421 nan 8.230 nan 0.000 0.410 63 I N 6.516 127.175 120.570 0.147 0.000 2.396 63 I HA 0.098 4.265 4.170 -0.005 0.000 0.289 63 I C 1.022 177.205 176.117 0.110 0.000 1.056 63 I CA 0.154 61.547 61.300 0.153 0.000 1.365 63 I CB 1.098 39.165 38.000 0.111 0.000 1.407 63 I HN 0.792 nan 8.210 nan 0.000 0.509 64 L N 4.350 125.638 121.223 0.108 0.000 2.298 64 L HA 0.184 4.521 4.340 -0.005 0.000 0.209 64 L C 0.806 177.709 176.870 0.055 0.000 1.084 64 L CA 0.486 55.365 54.840 0.065 0.000 0.816 64 L CB 0.083 42.169 42.059 0.045 0.000 0.967 64 L HN 0.645 nan 8.230 nan 0.000 0.460 65 Q N -0.983 118.861 119.800 0.073 0.000 2.479 65 Q HA 0.453 4.791 4.340 -0.005 0.000 0.276 65 Q C -0.691 175.368 176.000 0.099 0.000 0.989 65 Q CA 0.123 55.961 55.803 0.059 0.000 0.864 65 Q CB 2.316 31.074 28.738 0.033 0.000 1.444 65 Q HN 0.165 nan 8.270 nan 0.000 0.388 66 G N 2.079 110.923 108.800 0.073 0.000 2.782 66 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.228 66 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.228 66 G C -1.055 173.869 174.900 0.040 0.000 1.372 66 G CA -0.129 45.020 45.100 0.080 0.000 0.862 66 G HN 0.600 nan 8.290 nan 0.000 0.547 67 E N -0.598 119.584 120.200 -0.031 0.000 2.277 67 E HA 0.721 5.069 4.350 -0.005 0.000 0.266 67 E C 0.295 176.665 176.600 -0.382 0.000 0.901 67 E CA -0.341 55.972 56.400 -0.145 0.000 0.782 67 E CB 2.030 31.665 29.700 -0.109 0.000 1.228 67 E HN 1.299 nan 8.360 nan 0.000 0.424 68 A N 1.076 123.617 122.820 -0.464 0.000 2.583 68 A HA 0.761 5.079 4.320 -0.005 0.000 0.289 68 A C -1.488 175.851 177.584 -0.409 0.000 1.151 68 A CA -0.586 51.022 52.037 -0.714 0.000 0.695 68 A CB 1.635 19.959 19.000 -1.127 0.000 1.290 68 A HN 0.280 nan 8.150 nan 0.000 0.419 69 V N 0.829 120.511 119.914 -0.387 0.000 2.686 69 V HA 0.471 4.588 4.120 -0.005 0.000 0.306 69 V C -0.847 175.074 176.094 -0.287 0.000 1.065 69 V CA -0.164 61.976 62.300 -0.266 0.000 0.894 69 V CB 1.644 33.349 31.823 -0.196 0.000 1.004 69 V HN 0.716 nan 8.190 nan 0.000 0.424 70 I N 2.896 123.283 120.570 -0.306 0.000 2.404 70 I HA 0.528 4.696 4.170 -0.005 0.000 0.293 70 I C -0.047 175.760 176.117 -0.516 0.000 0.992 70 I CA -0.213 60.836 61.300 -0.420 0.000 1.149 70 I CB 2.240 39.930 38.000 -0.516 0.000 1.315 70 I HN 0.533 nan 8.210 nan 0.000 0.446 71 T N 6.696 120.969 114.554 -0.468 0.000 2.807 71 T HA 0.703 5.050 4.350 -0.005 0.000 0.279 71 T C -0.920 173.609 174.700 -0.285 0.000 0.993 71 T CA -0.325 61.582 62.100 -0.322 0.000 0.970 71 T CB 0.785 69.570 68.868 -0.137 0.000 0.950 71 T HN 0.353 nan 8.240 nan 0.000 0.441 72 F N -0.294 119.675 119.950 0.033 0.000 2.749 72 F HA 0.645 5.173 4.527 0.002 0.000 0.339 72 F C 0.403 176.217 175.800 0.023 0.000 1.211 72 F CA -1.348 56.678 58.000 0.044 0.000 1.099 72 F CB -0.240 38.805 39.000 0.074 0.000 1.359 72 F HN 0.699 nan 8.300 nan 0.000 0.549 73 D N 0.453 120.986 120.400 0.222 0.000 4.286 73 D HA -0.300 4.338 4.640 -0.005 0.000 0.203 73 D C 0.609 176.962 176.300 0.088 0.000 1.071 73 D CA 2.624 56.690 54.000 0.110 0.000 2.291 73 D CB -1.795 39.035 40.800 0.051 0.000 1.164 73 D HN 1.534 nan 8.370 nan 0.000 0.407 74 D N 0.019 120.481 120.400 0.104 0.000 2.500 74 D HA 0.499 5.137 4.640 -0.005 0.000 0.217 74 D C 0.750 177.103 176.300 0.089 0.000 1.159 74 D CA 1.226 55.268 54.000 0.070 0.000 0.828 74 D CB 0.507 41.328 40.800 0.035 0.000 1.039 74 D HN 0.845 nan 8.370 nan 0.000 0.512 75 Q N -1.142 118.750 119.800 0.153 0.000 2.391 75 Q HA 0.585 4.922 4.340 -0.005 0.000 0.279 75 Q C -1.155 174.917 176.000 0.119 0.000 1.028 75 Q CA -0.667 55.228 55.803 0.153 0.000 0.836 75 Q CB 2.493 31.370 28.738 0.233 0.000 1.414 75 Q HN 0.278 nan 8.270 nan 0.000 0.397 76 K N 2.117 122.543 120.400 0.044 0.000 2.265 76 K HA 0.630 4.947 4.320 -0.005 0.000 0.267 76 K C -0.806 175.782 176.600 -0.019 0.000 0.994 76 K CA -0.330 55.939 56.287 -0.030 0.000 0.860 76 K CB 0.606 33.081 32.500 -0.041 0.000 1.099 76 K HN 0.547 nan 8.250 nan 0.000 0.448 77 I N 2.994 123.525 120.570 -0.065 0.000 2.339 77 I HA 0.221 4.388 4.170 -0.005 0.000 0.290 77 I C -0.629 175.435 176.117 -0.089 0.000 0.994 77 I CA -0.980 60.300 61.300 -0.033 0.000 1.191 77 I CB 1.835 39.850 38.000 0.025 0.000 1.343 77 I HN 0.659 nan 8.210 nan 0.000 0.458 78 D N 7.175 127.535 120.400 -0.065 0.000 2.255 78 D HA 0.552 5.189 4.640 -0.005 0.000 0.249 78 D C -0.521 175.733 176.300 -0.077 0.000 1.078 78 D CA -0.043 53.905 54.000 -0.088 0.000 0.896 78 D CB 2.052 42.812 40.800 -0.066 0.000 1.194 78 D HN 0.149 nan 8.370 nan 0.000 0.429 79 L N 1.212 122.369 121.223 -0.110 0.000 2.401 79 L HA 0.521 4.858 4.340 -0.005 0.000 0.266 79 L C -0.108 176.713 176.870 -0.081 0.000 0.991 79 L CA -0.967 53.823 54.840 -0.084 0.000 0.818 79 L CB 2.090 44.091 42.059 -0.096 0.000 1.321 79 L HN 0.195 nan 8.230 nan 0.000 0.413 80 V N -0.349 119.542 119.914 -0.038 0.000 3.126 80 V HA 0.785 4.902 4.120 -0.005 0.000 0.314 80 V C -2.721 173.375 176.094 0.003 0.000 1.138 80 V CA -2.851 59.434 62.300 -0.024 0.000 1.034 80 V CB 1.822 33.635 31.823 -0.017 0.000 1.075 80 V HN 0.505 nan 8.190 nan 0.000 0.442 81 P HA 0.197 nan 4.420 nan 0.000 0.264 81 P C 0.092 177.409 177.300 0.029 0.000 1.183 81 P CA 1.011 64.129 63.100 0.031 0.000 0.763 81 P CB 0.198 31.914 31.700 0.028 0.000 0.807 82 E N -1.285 118.938 120.200 0.039 0.000 4.174 82 E HA -0.181 4.166 4.350 -0.005 0.000 0.374 82 E C -0.207 176.418 176.600 0.041 0.000 0.582 82 E CA 0.783 57.205 56.400 0.037 0.000 1.359 82 E CB -1.490 28.226 29.700 0.026 0.000 1.820 82 E HN 0.574 nan 8.360 nan 0.000 0.388 83 D N 0.942 121.366 120.400 0.040 0.000 2.443 83 D HA 0.220 4.857 4.640 -0.005 0.000 0.239 83 D C -0.385 175.955 176.300 0.067 0.000 1.136 83 D CA 0.375 54.401 54.000 0.043 0.000 0.879 83 D CB 1.425 42.244 40.800 0.031 0.000 1.195 83 D HN -0.024 nan 8.370 nan 0.000 0.443 84 V N 3.379 123.333 119.914 0.068 0.000 2.628 84 V HA 0.614 4.731 4.120 -0.005 0.000 0.306 84 V C -0.763 175.388 176.094 0.095 0.000 1.045 84 V CA -0.477 61.875 62.300 0.087 0.000 0.905 84 V CB 1.879 33.740 31.823 0.064 0.000 0.997 84 V HN 0.384 nan 8.190 nan 0.000 0.436 88 P HA 0.347 nan 4.420 nan 0.000 0.274 88 P C 0.021 177.328 177.300 0.011 0.000 1.231 88 P CA 0.049 63.147 63.100 -0.002 0.000 0.790 88 P CB 0.884 32.581 31.700 -0.005 0.000 0.951 89 A N 2.036 124.853 122.820 -0.006 0.000 2.598 89 A HA -0.097 4.220 4.320 -0.005 0.000 0.239 89 A C 0.483 178.028 177.584 -0.064 0.000 1.032 89 A CA 0.936 52.912 52.037 -0.102 0.000 0.760 89 A CB -1.464 17.460 19.000 -0.127 0.000 0.946 89 A HN 0.859 nan 8.150 nan 0.000 0.512 90 H N -1.578 117.498 119.070 0.010 0.000 3.415 90 H HA -0.149 4.403 4.556 -0.006 0.000 0.213 90 H C 0.303 175.627 175.328 -0.007 0.000 1.091 90 H CA 1.441 57.460 56.048 -0.049 0.000 1.182 90 H CB -1.139 28.596 29.762 -0.045 0.000 1.160 90 H HN 0.670 nan 8.280 nan 0.000 0.319 91 K N 1.715 122.181 120.400 0.110 0.000 2.285 91 K HA 0.366 4.683 4.320 -0.005 0.000 0.286 91 K C -0.420 176.321 176.600 0.235 0.000 1.072 91 K CA -0.248 56.110 56.287 0.119 0.000 0.913 91 K CB 0.412 32.946 32.500 0.056 0.000 1.067 91 K HN 0.169 nan 8.250 nan 0.000 0.479 92 I N 6.576 127.255 120.570 0.182 0.000 2.556 92 I HA 0.225 4.393 4.170 -0.005 0.000 0.284 92 I C 0.405 176.703 176.117 0.302 0.000 1.114 92 I CA -0.283 61.114 61.300 0.161 0.000 1.418 92 I CB -0.368 37.667 38.000 0.059 0.000 1.394 92 I HN 0.865 nan 8.210 nan 0.000 0.552 93 H N 2.832 121.936 119.070 0.057 0.000 3.014 93 H HA 0.859 5.413 4.556 -0.004 0.000 0.337 93 H C -1.016 174.274 175.328 -0.063 0.000 1.320 93 H CA -0.980 55.094 56.048 0.044 0.000 1.128 93 H CB 1.581 31.428 29.762 0.142 0.000 1.862 93 H HN 0.804 nan 8.280 nan 0.000 0.536 94 A N 1.513 124.242 122.820 -0.151 0.000 2.515 94 A HA 0.644 4.961 4.320 -0.005 0.000 0.298 94 A C -1.387 176.096 177.584 -0.168 0.000 1.059 94 A CA -0.738 51.180 52.037 -0.198 0.000 0.698 94 A CB 1.832 20.746 19.000 -0.142 0.000 1.289 94 A HN 0.758 nan 8.150 nan 0.000 0.404 95 I N 0.862 121.359 120.570 -0.121 0.000 2.545 95 I HA 0.812 4.979 4.170 -0.005 0.000 0.292 95 I C -0.283 175.866 176.117 0.055 0.000 1.040 95 I CA -0.529 60.702 61.300 -0.115 0.000 1.068 95 I CB 1.820 39.691 38.000 -0.215 0.000 1.251 95 I HN 0.981 nan 8.210 nan 0.000 0.424 96 A N 4.679 127.455 122.820 -0.073 0.000 2.498 96 A HA 0.814 5.131 4.320 -0.005 0.000 0.298 96 A C -0.446 176.945 177.584 -0.322 0.000 1.075 96 A CA -0.405 51.643 52.037 0.018 0.000 0.714 96 A CB 1.374 20.373 19.000 -0.002 0.000 1.299 96 A HN 0.863 nan 8.150 nan 0.000 0.407 97 G N 0.201 108.851 108.800 -0.251 0.000 2.444 97 G HA2 0.498 4.455 3.960 -0.005 0.000 0.268 97 G HA3 0.498 4.455 3.960 -0.005 0.000 0.268 97 G C -0.381 174.384 174.900 -0.224 0.000 1.203 97 G CA -0.519 44.319 45.100 -0.436 0.000 0.835 97 G HN 0.636 nan 8.290 nan 0.000 0.543 98 K N 1.934 122.189 120.400 -0.241 0.000 2.291 98 K HA 0.484 4.801 4.320 -0.005 0.000 0.242 98 K C 0.850 177.411 176.600 -0.064 0.000 1.098 98 K CA 0.478 56.690 56.287 -0.126 0.000 1.036 98 K CB 0.624 33.044 32.500 -0.133 0.000 1.655 98 K HN 1.040 nan 8.250 nan 0.000 0.432 99 G N 2.027 110.815 108.800 -0.020 0.000 2.593 99 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.237 99 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.237 99 G C -0.720 174.217 174.900 0.062 0.000 1.312 99 G CA -0.811 44.300 45.100 0.019 0.000 0.896 99 G HN 0.564 nan 8.290 nan 0.000 0.574 100 R N -0.195 120.346 120.500 0.068 0.000 2.543 100 R HA 0.596 4.933 4.340 -0.005 0.000 0.277 100 R C 0.205 176.600 176.300 0.159 0.000 1.074 100 R CA 0.746 56.896 56.100 0.084 0.000 1.076 100 R CB 0.306 30.630 30.300 0.040 0.000 0.993 100 R HN 0.942 nan 8.270 nan 0.000 0.459 101 F N -1.410 118.445 119.950 -0.159 0.000 2.686 101 F HA 0.634 5.158 4.527 -0.004 0.000 0.311 101 F C -1.278 174.450 175.800 -0.120 0.000 1.128 101 F CA -1.384 56.528 58.000 -0.148 0.000 0.946 101 F CB 1.363 40.248 39.000 -0.192 0.000 1.336 101 F HN 0.243 nan 8.300 nan 0.000 0.457 105 Q N 4.702 124.613 119.800 0.186 0.000 2.321 105 Q HA 0.690 5.027 4.340 -0.005 0.000 0.270 105 Q C -1.746 174.244 176.000 -0.016 0.000 1.032 105 Q CA -0.676 55.193 55.803 0.110 0.000 0.784 105 Q CB 1.839 30.764 28.738 0.311 0.000 1.264 105 Q HN 0.762 nan 8.270 nan 0.000 0.448 106 I N 3.072 123.573 120.570 -0.114 0.000 2.382 106 I HA 0.349 4.516 4.170 -0.005 0.000 0.286 106 I C -0.672 175.339 176.117 -0.176 0.000 1.002 106 I CA -0.427 60.806 61.300 -0.111 0.000 1.135 106 I CB 2.159 40.113 38.000 -0.077 0.000 1.288 106 I HN 0.491 nan 8.210 nan 0.000 0.448 107 T N 6.844 121.295 114.554 -0.173 0.000 2.812 107 T HA 0.504 4.851 4.350 -0.005 0.000 0.282 107 T C -0.124 174.500 174.700 -0.126 0.000 0.990 107 T CA -0.570 61.400 62.100 -0.216 0.000 0.960 107 T CB 1.335 69.967 68.868 -0.392 0.000 0.948 107 T HN 0.267 nan 8.240 nan 0.000 0.438 108 L N 3.713 124.882 121.223 -0.090 0.000 2.367 108 L HA 0.345 4.682 4.340 -0.005 0.000 0.275 108 L C 0.073 176.932 176.870 -0.019 0.000 1.129 108 L CA -0.725 54.089 54.840 -0.043 0.000 0.839 108 L CB 0.314 42.358 42.059 -0.026 0.000 1.133 108 L HN 0.462 nan 8.230 nan 0.000 0.453 109 I N 3.597 124.164 120.570 -0.006 0.000 2.276 109 I HA 0.398 4.565 4.170 -0.005 0.000 0.290 109 I C -0.289 175.840 176.117 0.021 0.000 1.109 109 I CA 0.425 61.738 61.300 0.022 0.000 1.229 109 I CB -0.492 37.516 38.000 0.014 0.000 1.452 109 I HN 0.631 nan 8.210 nan 0.000 0.497 110 D N 0.000 120.424 120.400 0.041 0.000 6.856 110 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 110 D CA 0.000 54.023 54.000 0.038 0.000 0.868 110 D CB 0.000 40.812 40.800 0.020 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683