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 2ovs_1_A DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSXIX KDGIYSIIFI SNEDSCGEGI LIKNGNXITG GDIASVYQGV DATA SEQUENCE LSEDEDIILH VHRYNYEIPS VLNIEQDYQL VIPKKVLSND NNLTLHCHVR DATA SEQUENCE GNEKLFVDVY AKFIEPLV 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -6 G C 0.000 174.921 174.900 0.036 0.000 0.946 -6 G CA 0.000 45.117 45.100 0.028 0.000 0.502 -5 L N 0.161 121.407 121.223 0.039 0.000 2.379 -5 L HA 0.836 5.175 4.340 -0.002 0.000 0.269 -5 L C 0.573 177.461 176.870 0.031 0.000 1.084 -5 L CA -1.043 53.824 54.840 0.045 0.000 0.802 -5 L CB 1.413 43.508 42.059 0.059 0.000 1.175 -5 L HN 1.024 nan 8.230 nan 0.000 0.448 -4 V N -0.212 119.719 119.914 0.028 0.000 3.012 -4 V HA 0.647 4.765 4.120 -0.002 0.000 0.307 -4 V C -2.791 173.313 176.094 0.017 0.000 1.166 -4 V CA -2.317 59.995 62.300 0.019 0.000 0.974 -4 V CB 1.842 33.673 31.823 0.014 0.000 1.040 -4 V HN 0.577 nan 8.190 nan 0.000 0.428 -3 P HA 0.442 nan 4.420 nan 0.000 0.263 -3 P C -0.740 176.565 177.300 0.009 0.000 1.195 -3 P CA 0.322 63.428 63.100 0.010 0.000 0.762 -3 P CB 0.227 31.930 31.700 0.005 0.000 0.799 -2 R N 1.798 122.303 120.500 0.009 0.000 2.710 -2 R HA 0.603 4.941 4.340 -0.002 0.000 0.270 -2 R C -0.093 176.209 176.300 0.003 0.000 1.021 -2 R CA -1.020 55.084 56.100 0.006 0.000 0.889 -2 R CB 1.498 31.802 30.300 0.007 0.000 1.243 -2 R HN 0.448 nan 8.270 nan 0.000 0.464 -1 G N 0.952 109.753 108.800 0.002 0.000 2.398 -1 G HA2 0.202 4.160 3.960 -0.002 0.000 0.246 -1 G HA3 0.202 4.160 3.960 -0.002 0.000 0.246 -1 G C -0.007 174.891 174.900 -0.004 0.000 1.289 -1 G CA -0.262 44.837 45.100 -0.001 0.000 0.869 -1 G HN 0.450 nan 8.290 nan 0.000 0.543 5 D N 0.413 120.934 120.400 0.202 0.000 2.372 5 D HA 0.591 5.229 4.640 -0.002 0.000 0.243 5 D C 0.522 177.026 176.300 0.339 0.000 1.121 5 D CA 1.179 55.323 54.000 0.240 0.000 0.898 5 D CB 1.473 42.358 40.800 0.141 0.000 1.202 5 D HN 0.732 nan 8.370 nan 0.000 0.428 6 G N 0.000 108.965 108.800 0.274 0.000 2.350 6 G HA2 0.131 4.090 3.960 -0.002 0.000 0.282 6 G HA3 0.131 4.090 3.960 -0.002 0.000 0.282 6 G C -1.397 173.496 174.900 -0.012 0.000 1.314 6 G CA -0.905 44.250 45.100 0.091 0.000 0.915 6 G HN 0.401 nan 8.290 nan 0.000 0.499 7 I N 0.357 120.739 120.570 -0.312 0.000 2.412 7 I HA 0.602 4.771 4.170 -0.002 0.000 0.296 7 I C -0.885 175.012 176.117 -0.367 0.000 0.987 7 I CA -0.782 60.410 61.300 -0.180 0.000 1.180 7 I CB 1.668 39.566 38.000 -0.171 0.000 1.340 7 I HN 0.431 nan 8.210 nan 0.000 0.455 8 Y N 2.689 122.925 120.300 -0.107 0.000 2.536 8 Y HA 0.421 4.970 4.550 -0.002 0.000 0.347 8 Y C 0.314 176.188 175.900 -0.043 0.000 1.000 8 Y CA -0.807 57.245 58.100 -0.080 0.000 1.051 8 Y CB 2.123 40.576 38.460 -0.011 0.000 1.259 8 Y HN 0.431 nan 8.280 nan 0.000 0.468 9 S N 2.224 117.991 115.700 0.113 0.000 2.541 9 S HA 0.730 5.198 4.470 -0.002 0.000 0.283 9 S C -0.891 173.763 174.600 0.089 0.000 1.196 9 S CA -0.356 57.892 58.200 0.080 0.000 1.062 9 S CB 0.156 63.381 63.200 0.042 0.000 1.009 9 S HN 0.565 nan 8.310 nan 0.000 0.502 10 I N 4.276 124.921 120.570 0.126 0.000 2.730 10 I HA 0.552 4.721 4.170 -0.002 0.000 0.298 10 I C -1.239 174.972 176.117 0.155 0.000 1.089 10 I CA -0.867 60.521 61.300 0.148 0.000 1.041 10 I CB 1.873 40.004 38.000 0.220 0.000 1.235 10 I HN 0.608 nan 8.210 nan 0.000 0.423 11 I N 6.207 126.873 120.570 0.160 0.000 2.582 11 I HA 0.494 4.663 4.170 -0.002 0.000 0.292 11 I C -1.296 174.885 176.117 0.107 0.000 1.066 11 I CA -0.636 60.671 61.300 0.012 0.000 1.053 11 I CB 1.846 39.902 38.000 0.094 0.000 1.241 11 I HN 0.344 nan 8.210 nan 0.000 0.421 12 F N 5.022 125.016 119.950 0.075 0.000 2.631 12 F HA 0.783 5.309 4.527 -0.002 0.000 0.308 12 F C -1.323 174.504 175.800 0.045 0.000 1.097 12 F CA -1.108 56.925 58.000 0.055 0.000 0.952 12 F CB 1.500 40.507 39.000 0.011 0.000 1.307 12 F HN 0.295 nan 8.300 nan 0.000 0.450 13 I N 2.203 122.932 120.570 0.265 0.000 2.619 13 I HA 0.618 4.787 4.170 -0.002 0.000 0.292 13 I C -0.639 175.574 176.117 0.160 0.000 1.100 13 I CA -0.517 60.883 61.300 0.167 0.000 1.043 13 I CB 2.241 40.303 38.000 0.103 0.000 1.239 13 I HN 0.981 nan 8.210 nan 0.000 0.420 14 S N 4.801 120.546 115.700 0.075 0.000 2.730 14 S HA 0.294 4.763 4.470 -0.002 0.000 0.284 14 S C 1.009 175.484 174.600 -0.209 0.000 1.153 14 S CA -0.534 57.622 58.200 -0.073 0.000 0.995 14 S CB 1.169 64.312 63.200 -0.095 0.000 1.058 14 S HN 0.780 nan 8.310 nan 0.000 0.552 15 N N 0.449 118.790 118.700 -0.598 0.000 2.289 15 N HA -0.174 4.564 4.740 -0.002 0.000 0.184 15 N C 0.883 176.230 175.510 -0.272 0.000 1.016 15 N CA 1.124 53.767 53.050 -0.678 0.000 0.872 15 N CB -0.478 37.319 38.487 -1.150 0.000 0.973 15 N HN 0.683 nan 8.380 nan 0.000 0.433 16 E N 0.536 120.606 120.200 -0.216 0.000 2.516 16 E HA -0.089 4.260 4.350 -0.002 0.000 0.199 16 E C -0.387 176.174 176.600 -0.066 0.000 1.069 16 E CA 0.236 56.565 56.400 -0.118 0.000 0.876 16 E CB -0.270 29.368 29.700 -0.103 0.000 0.843 16 E HN 0.306 nan 8.360 nan 0.000 0.530 17 D N -0.978 119.389 120.400 -0.055 0.000 2.947 17 D HA -0.145 4.494 4.640 -0.002 0.000 0.224 17 D C -1.171 175.124 176.300 -0.007 0.000 1.132 17 D CA 0.703 54.695 54.000 -0.014 0.000 0.801 17 D CB -1.355 39.441 40.800 -0.007 0.000 1.097 17 D HN 0.066 nan 8.370 nan 0.000 0.431 18 S N -0.239 115.458 115.700 -0.005 0.000 2.509 18 S HA 0.751 5.219 4.470 -0.002 0.000 0.297 18 S C 0.072 174.686 174.600 0.024 0.000 1.118 18 S CA -0.573 57.630 58.200 0.005 0.000 1.074 18 S CB 1.972 65.176 63.200 0.007 0.000 1.038 18 S HN 0.393 nan 8.310 nan 0.000 0.498 19 C N 1.587 120.880 119.300 -0.012 0.000 2.470 19 C HA 1.027 5.486 4.460 -0.002 0.000 0.341 19 C C 0.866 175.747 174.990 -0.181 0.000 1.190 19 C CA -0.519 58.451 59.018 -0.079 0.000 1.904 19 C CB 1.023 28.705 27.740 -0.097 0.000 2.354 19 C HN 1.025 nan 8.230 nan 0.000 0.509 20 G N 0.420 108.876 108.800 -0.574 0.000 2.684 20 G HA2 0.703 4.661 3.960 -0.002 0.000 0.290 20 G HA3 0.703 4.661 3.960 -0.002 0.000 0.290 20 G C -2.107 172.050 174.900 -1.239 0.000 1.425 20 G CA -0.340 44.300 45.100 -0.767 0.000 0.822 20 G HN 0.728 nan 8.290 nan 0.000 0.482 21 E N -1.262 118.588 120.200 -0.583 0.000 2.367 21 E HA 0.705 5.054 4.350 -0.002 0.000 0.273 21 E C -0.124 176.525 176.600 0.081 0.000 0.903 21 E CA -0.815 55.412 56.400 -0.289 0.000 0.764 21 E CB 2.756 32.380 29.700 -0.126 0.000 1.252 21 E HN 0.878 nan 8.360 nan 0.000 0.446 22 G N 0.592 109.527 108.800 0.224 0.000 2.650 22 G HA2 0.602 4.560 3.960 -0.002 0.000 0.310 22 G HA3 0.602 4.560 3.960 -0.002 0.000 0.310 22 G C -1.792 173.241 174.900 0.221 0.000 1.270 22 G CA -0.452 44.825 45.100 0.296 0.000 0.810 22 G HN 0.297 nan 8.290 nan 0.000 0.493 23 I N -0.199 120.494 120.570 0.206 0.000 2.785 23 I HA 0.713 4.881 4.170 -0.002 0.000 0.302 23 I C -0.863 175.363 176.117 0.181 0.000 1.069 23 I CA -0.836 60.553 61.300 0.148 0.000 1.045 23 I CB 2.237 40.281 38.000 0.073 0.000 1.236 23 I HN 0.406 nan 8.210 nan 0.000 0.429 24 L N 6.155 127.483 121.223 0.175 0.000 2.464 24 L HA 0.578 4.917 4.340 -0.002 0.000 0.266 24 L C -1.688 175.291 176.870 0.182 0.000 0.965 24 L CA -0.693 54.252 54.840 0.175 0.000 0.833 24 L CB 2.039 44.184 42.059 0.143 0.000 1.296 24 L HN 0.406 nan 8.230 nan 0.000 0.405 25 I N 4.013 124.661 120.570 0.130 0.000 2.389 25 I HA 0.356 4.524 4.170 -0.002 0.000 0.288 25 I C -0.186 176.008 176.117 0.128 0.000 0.999 25 I CA -0.259 61.120 61.300 0.131 0.000 1.129 25 I CB 1.721 39.758 38.000 0.063 0.000 1.288 25 I HN 0.341 nan 8.210 nan 0.000 0.444 26 K N 5.081 125.595 120.400 0.189 0.000 2.274 26 K HA 0.415 4.734 4.320 -0.002 0.000 0.262 26 K C -0.133 176.544 176.600 0.128 0.000 0.961 26 K CA -0.423 55.950 56.287 0.144 0.000 0.833 26 K CB 1.106 33.709 32.500 0.172 0.000 1.102 26 K HN 0.583 nan 8.250 nan 0.000 0.436 27 N N 2.672 121.421 118.700 0.081 0.000 2.660 27 N HA 0.171 4.910 4.740 -0.002 0.000 0.231 27 N C 0.950 176.494 175.510 0.057 0.000 1.022 27 N CA 1.079 54.168 53.050 0.065 0.000 1.178 27 N CB 0.057 38.570 38.487 0.043 0.000 1.536 27 N HN 0.660 nan 8.380 nan 0.000 0.582 28 G N 0.788 109.613 108.800 0.041 0.000 2.593 28 G HA2 0.208 4.167 3.960 -0.002 0.000 0.212 28 G HA3 0.208 4.167 3.960 -0.002 0.000 0.212 28 G C 0.394 175.313 174.900 0.033 0.000 1.934 28 G CA 0.018 45.138 45.100 0.034 0.000 0.861 28 G HN 0.307 nan 8.290 nan 0.000 0.629 32 T N 1.726 116.311 114.554 0.051 0.000 2.900 32 T HA 0.959 5.307 4.350 -0.002 0.000 0.295 32 T C -0.206 174.510 174.700 0.026 0.000 1.044 32 T CA -0.742 61.375 62.100 0.028 0.000 0.995 32 T CB 2.731 71.596 68.868 -0.006 0.000 1.072 32 T HN 0.957 nan 8.240 nan 0.000 0.473 33 G N -0.668 108.093 108.800 -0.066 0.000 2.489 33 G HA2 0.808 4.767 3.960 -0.002 0.000 0.305 33 G HA3 0.808 4.767 3.960 -0.002 0.000 0.305 33 G C -0.737 173.767 174.900 -0.660 0.000 1.311 33 G CA -0.226 44.775 45.100 -0.166 0.000 0.813 33 G HN 1.409 nan 8.290 nan 0.000 0.480 34 G N -1.014 107.376 108.800 -0.683 0.000 2.328 34 G HA2 0.645 4.604 3.960 -0.002 0.000 0.295 34 G HA3 0.645 4.604 3.960 -0.002 0.000 0.295 34 G C -1.658 173.176 174.900 -0.111 0.000 1.413 34 G CA 0.516 45.182 45.100 -0.723 0.000 0.817 34 G HN 1.228 nan 8.290 nan 0.000 0.546 35 D N -1.902 118.543 120.400 0.076 0.000 2.801 35 D HA 0.482 5.121 4.640 -0.002 0.000 0.277 35 D C 1.347 177.750 176.300 0.172 0.000 1.125 35 D CA -0.406 53.715 54.000 0.202 0.000 1.102 35 D CB 0.306 41.321 40.800 0.358 0.000 1.400 35 D HN 0.611 nan 8.370 nan 0.000 0.601 36 I N -2.550 118.086 120.570 0.111 0.000 3.083 36 I HA 0.237 4.405 4.170 -0.002 0.000 0.273 36 I C 1.499 177.496 176.117 -0.200 0.000 1.297 36 I CA 1.158 62.493 61.300 0.059 0.000 1.452 36 I CB -1.176 36.840 38.000 0.026 0.000 1.078 36 I HN 0.464 nan 8.210 nan 0.000 0.484 37 A N -1.324 121.310 122.820 -0.309 0.000 2.242 37 A HA 0.574 4.892 4.320 -0.002 0.000 0.205 37 A C 0.975 178.104 177.584 -0.759 0.000 1.353 37 A CA 0.070 51.682 52.037 -0.707 0.000 1.005 37 A CB 0.210 18.996 19.000 -0.356 0.000 1.127 37 A HN 0.284 nan 8.150 nan 0.000 0.498 38 S N -0.816 114.779 115.700 -0.175 0.000 2.595 38 S HA 0.654 5.123 4.470 -0.002 0.000 0.281 38 S C -0.683 173.999 174.600 0.138 0.000 1.117 38 S CA -0.129 58.118 58.200 0.078 0.000 0.873 38 S CB 2.071 65.320 63.200 0.083 0.000 1.108 38 S HN 0.965 nan 8.310 nan 0.000 0.477 39 V N -0.141 119.825 119.914 0.086 0.000 2.864 39 V HA 0.852 4.971 4.120 -0.002 0.000 0.314 39 V C -1.790 174.190 176.094 -0.190 0.000 1.073 39 V CA -0.962 61.176 62.300 -0.269 0.000 0.956 39 V CB 0.906 32.661 31.823 -0.114 0.000 1.023 39 V HN 0.939 nan 8.190 nan 0.000 0.435 40 Y N 0.497 120.800 120.300 0.006 0.000 2.545 40 Y HA 0.861 5.410 4.550 -0.002 0.000 0.348 40 Y C -0.213 175.677 175.900 -0.016 0.000 1.002 40 Y CA -0.874 57.204 58.100 -0.036 0.000 1.039 40 Y CB 2.058 40.465 38.460 -0.088 0.000 1.271 40 Y HN 0.674 nan 8.280 nan 0.000 0.467 41 Q N 0.742 120.633 119.800 0.151 0.000 2.353 41 Q HA 0.715 5.054 4.340 -0.002 0.000 0.275 41 Q C -0.999 175.078 176.000 0.128 0.000 1.029 41 Q CA -0.975 54.891 55.803 0.104 0.000 0.848 41 Q CB 3.440 32.215 28.738 0.062 0.000 1.390 41 Q HN 1.079 nan 8.270 nan 0.000 0.401 42 G N -0.022 108.832 108.800 0.091 0.000 2.506 42 G HA2 0.535 4.494 3.960 -0.002 0.000 0.292 42 G HA3 0.535 4.494 3.960 -0.002 0.000 0.292 42 G C -1.856 173.072 174.900 0.047 0.000 1.425 42 G CA -0.431 44.718 45.100 0.081 0.000 0.788 42 G HN 0.320 nan 8.290 nan 0.000 0.490 43 V N 0.995 120.931 119.914 0.037 0.000 2.531 43 V HA 0.380 4.499 4.120 -0.002 0.000 0.301 43 V C -0.213 175.886 176.094 0.008 0.000 1.034 43 V CA -0.922 61.392 62.300 0.023 0.000 0.865 43 V CB 1.558 33.398 31.823 0.028 0.000 0.995 43 V HN 0.663 nan 8.190 nan 0.000 0.424 44 L N 4.423 125.648 121.223 0.003 0.000 2.780 44 L HA 0.115 4.454 4.340 -0.002 0.000 0.275 44 L C 1.557 178.427 176.870 -0.001 0.000 1.153 44 L CA 1.320 56.157 54.840 -0.004 0.000 0.993 44 L CB -0.931 41.127 42.059 -0.002 0.000 1.319 44 L HN 1.038 nan 8.230 nan 0.000 0.479 45 S N 3.738 119.435 115.700 -0.005 0.000 2.500 45 S HA -0.050 4.418 4.470 -0.002 0.000 0.210 45 S C 0.676 175.276 174.600 0.001 0.000 1.101 45 S CA 1.295 59.494 58.200 -0.001 0.000 1.272 45 S CB -0.271 nan 63.200 nan 0.000 1.071 45 S HN 0.755 nan 8.310 nan 0.000 0.397 46 E N -1.288 118.912 120.200 -0.000 0.000 7.068 46 E HA 0.151 4.500 4.350 -0.002 0.000 0.216 46 E C 0.099 176.701 176.600 0.004 0.000 1.080 46 E CA 2.187 58.588 56.400 0.002 0.000 1.549 46 E CB -1.914 27.787 29.700 0.002 0.000 0.929 46 E HN 1.734 nan 8.360 nan 0.000 0.281 47 D N 1.226 121.629 120.400 0.004 0.000 2.802 47 D HA -0.196 4.443 4.640 -0.002 0.000 0.191 47 D C 0.186 176.489 176.300 0.006 0.000 0.962 47 D CA 1.420 55.423 54.000 0.005 0.000 1.004 47 D CB -1.474 nan 40.800 nan 0.000 1.055 47 D HN 0.705 nan 8.370 nan 0.000 0.451 48 E N -0.911 119.292 120.200 0.005 0.000 2.430 48 E HA 0.501 4.850 4.350 -0.002 0.000 0.279 48 E C -1.908 174.692 176.600 0.001 0.000 1.003 48 E CA -0.853 55.550 56.400 0.006 0.000 0.801 48 E CB 1.560 31.264 29.700 0.008 0.000 1.313 48 E HN 0.255 nan 8.360 nan 0.000 0.459 49 D N 1.439 121.839 120.400 -0.000 0.000 2.358 49 D HA 0.166 4.805 4.640 -0.002 0.000 0.258 49 D C -0.318 175.966 176.300 -0.026 0.000 1.223 49 D CA 0.142 54.136 54.000 -0.010 0.000 0.886 49 D CB 0.281 41.077 40.800 -0.007 0.000 1.120 49 D HN 0.207 nan 8.370 nan 0.000 0.482 50 I N 4.138 124.688 120.570 -0.033 0.000 2.578 50 I HA -0.022 4.146 4.170 -0.002 0.000 0.286 50 I C 0.064 176.130 176.117 -0.087 0.000 1.126 50 I CA 0.094 61.365 61.300 -0.047 0.000 1.380 50 I CB 0.104 38.078 38.000 -0.044 0.000 1.408 50 I HN 0.159 nan 8.210 nan 0.000 0.532 51 I N 7.752 128.259 120.570 -0.105 0.000 2.359 51 I HA 0.326 4.495 4.170 -0.002 0.000 0.294 51 I C -0.135 175.816 176.117 -0.277 0.000 0.987 51 I CA -0.525 60.650 61.300 -0.209 0.000 1.225 51 I CB 1.676 39.532 38.000 -0.240 0.000 1.366 51 I HN 0.435 nan 8.210 nan 0.000 0.466 52 L N 6.607 127.643 121.223 -0.313 0.000 2.319 52 L HA 0.371 4.710 4.340 -0.002 0.000 0.281 52 L C -0.421 176.251 176.870 -0.330 0.000 1.005 52 L CA -0.517 54.178 54.840 -0.242 0.000 0.828 52 L CB 0.832 42.786 42.059 -0.176 0.000 1.227 52 L HN 0.529 nan 8.230 nan 0.000 0.415 53 H N 4.478 123.515 119.070 -0.056 0.000 2.800 53 H HA 0.223 4.778 4.556 -0.002 0.000 0.291 53 H C -0.405 174.865 175.328 -0.096 0.000 1.076 53 H CA -0.318 55.686 56.048 -0.073 0.000 1.452 53 H CB 1.652 31.395 29.762 -0.032 0.000 1.461 53 H HN 0.256 nan 8.280 nan 0.000 0.488 54 V N 5.126 124.922 119.914 -0.196 0.000 2.427 54 V HA 0.082 4.201 4.120 -0.002 0.000 0.286 54 V C 0.338 176.348 176.094 -0.141 0.000 1.034 54 V CA -0.542 61.591 62.300 -0.278 0.000 0.893 54 V CB 1.509 32.783 31.823 -0.915 0.000 0.982 54 V HN 0.748 nan 8.190 nan 0.000 0.452 55 H N 5.096 124.122 119.070 -0.072 0.000 2.658 55 H HA 0.509 5.063 4.556 -0.002 0.000 0.337 55 H C -0.418 174.928 175.328 0.030 0.000 1.009 55 H CA -1.003 55.041 56.048 -0.008 0.000 1.231 55 H CB 1.463 31.241 29.762 0.027 0.000 1.508 55 H HN 0.649 nan 8.280 nan 0.000 0.517 56 R N 3.868 124.056 120.500 -0.521 0.000 2.438 56 R HA 0.043 4.381 4.340 -0.002 0.000 0.287 56 R C -0.373 175.611 176.300 -0.528 0.000 1.077 56 R CA 0.176 55.961 56.100 -0.525 0.000 1.034 56 R CB -0.060 29.809 30.300 -0.718 0.000 0.993 56 R HN 0.753 nan 8.270 nan 0.000 0.459 57 Y N 0.156 120.283 120.300 -0.287 0.000 2.540 57 Y HA 0.469 5.018 4.550 -0.002 0.000 0.257 57 Y C -0.437 175.477 175.900 0.024 0.000 1.090 57 Y CA -0.815 57.264 58.100 -0.034 0.000 1.242 57 Y CB 0.477 39.003 38.460 0.109 0.000 1.325 57 Y HN 0.435 nan 8.280 nan 0.000 0.544 58 N N 0.655 119.099 118.700 -0.426 0.000 2.609 58 N HA 0.126 4.865 4.740 -0.002 0.000 0.268 58 N C -1.225 174.164 175.510 -0.200 0.000 1.106 58 N CA -0.578 52.342 53.050 -0.217 0.000 0.823 58 N CB 0.379 38.663 38.487 -0.338 0.000 1.263 58 N HN 0.239 nan 8.380 nan 0.000 0.533 59 Y N 1.159 121.407 120.300 -0.085 0.000 2.529 59 Y HA 0.149 4.697 4.550 -0.002 0.000 0.290 59 Y C 1.508 177.381 175.900 -0.044 0.000 1.177 59 Y CA 0.429 58.493 58.100 -0.060 0.000 1.305 59 Y CB 0.393 38.831 38.460 -0.037 0.000 1.047 59 Y HN 0.528 nan 8.280 nan 0.000 0.522 60 E N 0.168 120.418 120.200 0.082 0.000 2.427 60 E HA 0.039 4.387 4.350 -0.002 0.000 0.196 60 E C 0.001 176.605 176.600 0.006 0.000 1.028 60 E CA 0.402 56.828 56.400 0.044 0.000 0.864 60 E CB 0.265 29.985 29.700 0.034 0.000 0.813 60 E HN 0.384 nan 8.360 nan 0.000 0.514 61 I N 1.917 122.467 120.570 -0.033 0.000 2.378 61 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 61 I C -2.400 173.678 176.117 -0.066 0.000 0.992 61 I CA -2.753 58.513 61.300 -0.056 0.000 1.154 61 I CB 1.690 39.633 38.000 -0.095 0.000 1.315 61 I HN -0.294 nan 8.210 nan 0.000 0.448 62 P HA 0.033 nan 4.420 nan 0.000 0.272 62 P C -0.543 176.734 177.300 -0.039 0.000 1.230 62 P CA -0.251 62.831 63.100 -0.030 0.000 0.788 62 P CB 0.674 32.367 31.700 -0.011 0.000 0.949 63 S N 1.240 116.917 115.700 -0.038 0.000 2.537 63 S HA 0.086 4.554 4.470 -0.002 0.000 0.275 63 S C 1.263 175.869 174.600 0.010 0.000 1.272 63 S CA -0.620 57.570 58.200 -0.018 0.000 1.050 63 S CB 0.323 63.508 63.200 -0.024 0.000 0.961 63 S HN 0.242 nan 8.310 nan 0.000 0.496 64 V N 5.439 125.392 119.914 0.064 0.000 2.568 64 V HA -0.064 4.054 4.120 -0.002 0.000 0.253 64 V C 1.512 177.603 176.094 -0.005 0.000 1.072 64 V CA 1.916 64.265 62.300 0.081 0.000 1.084 64 V CB -0.446 31.522 31.823 0.242 0.000 0.676 64 V HN 0.868 nan 8.190 nan 0.000 0.469 65 L N -0.199 120.992 121.223 -0.053 0.000 2.640 65 L HA 0.301 4.639 4.340 -0.002 0.000 0.230 65 L C 0.828 177.615 176.870 -0.138 0.000 1.123 65 L CA 0.037 54.791 54.840 -0.143 0.000 0.900 65 L CB -0.127 41.773 42.059 -0.264 0.000 1.146 65 L HN 0.320 nan 8.230 nan 0.000 0.484 66 N N 0.447 119.097 118.700 -0.083 0.000 2.721 66 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 66 N C 0.820 176.287 175.510 -0.071 0.000 1.072 66 N CA 0.808 53.821 53.050 -0.061 0.000 0.710 66 N CB -1.311 37.142 38.487 -0.056 0.000 0.993 66 N HN 0.415 nan 8.380 nan 0.000 0.547 67 I N -0.125 120.388 120.570 -0.094 0.000 2.400 67 I HA -0.116 4.052 4.170 -0.002 0.000 0.248 67 I C 0.728 176.854 176.117 0.015 0.000 1.109 67 I CA 0.540 61.785 61.300 -0.091 0.000 1.425 67 I CB 0.019 37.880 38.000 -0.231 0.000 1.094 67 I HN 0.113 nan 8.210 nan 0.000 0.425 68 E N 1.612 121.854 120.200 0.070 0.000 2.596 68 E HA -0.195 4.154 4.350 -0.002 0.000 0.272 68 E C -0.361 176.404 176.600 0.275 0.000 1.039 68 E CA 0.525 57.041 56.400 0.194 0.000 0.804 68 E CB -1.030 28.757 29.700 0.146 0.000 1.373 68 E HN 0.804 nan 8.360 nan 0.000 0.404 69 Q N -2.614 117.327 119.800 0.235 0.000 3.077 69 Q HA 0.352 4.691 4.340 -0.002 0.000 0.317 69 Q C -1.613 174.518 176.000 0.218 0.000 0.864 69 Q CA -1.111 54.833 55.803 0.234 0.000 0.808 69 Q CB 0.356 29.196 28.738 0.169 0.000 1.532 69 Q HN -0.098 nan 8.270 nan 0.000 0.474 70 D N 1.277 121.785 120.400 0.180 0.000 2.351 70 D HA 0.447 5.086 4.640 -0.002 0.000 0.251 70 D C -0.874 175.556 176.300 0.217 0.000 1.137 70 D CA 0.645 54.733 54.000 0.148 0.000 0.879 70 D CB 0.292 41.186 40.800 0.156 0.000 1.181 70 D HN 0.466 nan 8.370 nan 0.000 0.448 71 Y N -1.070 119.266 120.300 0.060 0.000 2.818 71 Y HA 0.619 5.168 4.550 -0.002 0.000 0.322 71 Y C -0.990 174.918 175.900 0.014 0.000 1.323 71 Y CA -1.256 56.864 58.100 0.034 0.000 1.090 71 Y CB 1.019 39.478 38.460 -0.002 0.000 1.328 71 Y HN 0.132 nan 8.280 nan 0.000 0.482 72 Q N 1.236 121.151 119.800 0.191 0.000 2.353 72 Q HA 0.651 4.990 4.340 -0.002 0.000 0.268 72 Q C -1.623 174.406 176.000 0.048 0.000 1.045 72 Q CA -0.761 55.029 55.803 -0.020 0.000 0.811 72 Q CB 3.023 31.711 28.738 -0.083 0.000 1.305 72 Q HN 0.633 nan 8.270 nan 0.000 0.447 73 L N 1.944 123.115 121.223 -0.088 0.000 2.329 73 L HA 0.559 4.897 4.340 -0.002 0.000 0.279 73 L C -0.715 176.030 176.870 -0.210 0.000 1.014 73 L CA -1.145 53.628 54.840 -0.112 0.000 0.814 73 L CB 1.855 43.845 42.059 -0.114 0.000 1.257 73 L HN 0.327 nan 8.230 nan 0.000 0.424 74 V N 4.354 124.082 119.914 -0.310 0.000 2.385 74 V HA 0.232 4.351 4.120 -0.002 0.000 0.269 74 V C 0.086 176.055 176.094 -0.208 0.000 1.043 74 V CA -0.408 61.718 62.300 -0.288 0.000 0.906 74 V CB 1.314 32.881 31.823 -0.427 0.000 0.995 74 V HN 0.362 nan 8.190 nan 0.000 0.467 75 I N 8.736 129.226 120.570 -0.135 0.000 2.342 75 I HA 0.396 4.564 4.170 -0.002 0.000 0.291 75 I C -1.977 174.112 176.117 -0.046 0.000 1.010 75 I CA -2.596 58.650 61.300 -0.090 0.000 1.308 75 I CB 1.128 39.075 38.000 -0.089 0.000 1.400 75 I HN 0.445 nan 8.210 nan 0.000 0.488 76 P HA 0.006 nan 4.420 nan 0.000 0.266 76 P C 0.551 177.850 177.300 -0.001 0.000 1.193 76 P CA -0.184 62.923 63.100 0.012 0.000 0.770 76 P CB 0.630 32.348 31.700 0.031 0.000 0.836 77 K N 1.671 122.074 120.400 0.005 0.000 2.217 77 K HA -0.028 4.291 4.320 -0.002 0.000 0.202 77 K C 0.171 176.771 176.600 -0.000 0.000 1.051 77 K CA 1.173 57.460 56.287 -0.000 0.000 0.952 77 K CB 0.161 32.663 32.500 0.003 0.000 0.736 77 K HN 0.333 nan 8.250 nan 0.000 0.453 78 K N 0.708 121.111 120.400 0.004 0.000 2.371 78 K HA 0.360 4.679 4.320 -0.002 0.000 0.251 78 K C -1.375 175.230 176.600 0.008 0.000 0.934 78 K CA -0.806 55.483 56.287 0.004 0.000 0.798 78 K CB 2.774 35.276 32.500 0.004 0.000 1.204 78 K HN -0.192 nan 8.250 nan 0.000 0.427 79 V N 2.748 122.667 119.914 0.008 0.000 3.074 79 V HA 0.438 4.557 4.120 -0.002 0.000 0.314 79 V C -0.570 175.537 176.094 0.022 0.000 1.117 79 V CA -1.089 61.220 62.300 0.015 0.000 1.014 79 V CB 2.095 33.921 31.823 0.005 0.000 1.057 79 V HN 0.587 nan 8.190 nan 0.000 0.438 80 L N 3.241 124.485 121.223 0.035 0.000 2.260 80 L HA 0.634 4.972 4.340 -0.002 0.000 0.289 80 L C 0.078 176.981 176.870 0.055 0.000 1.057 80 L CA 0.250 55.115 54.840 0.042 0.000 0.811 80 L CB 1.069 43.157 42.059 0.049 0.000 1.184 80 L HN 0.882 nan 8.230 nan 0.000 0.429 81 S N 2.185 117.914 115.700 0.047 0.000 2.638 81 S HA 0.629 5.098 4.470 -0.002 0.000 0.274 81 S C -0.954 173.677 174.600 0.051 0.000 1.157 81 S CA -1.063 57.170 58.200 0.056 0.000 0.826 81 S CB 2.569 65.794 63.200 0.041 0.000 1.139 81 S HN 0.442 nan 8.310 nan 0.000 0.474 82 N N -0.170 118.567 118.700 0.062 0.000 2.890 82 N HA 0.444 5.183 4.740 -0.002 0.000 0.317 82 N C -0.188 175.341 175.510 0.032 0.000 1.355 82 N CA -0.643 52.437 53.050 0.049 0.000 0.803 82 N CB 1.269 39.799 38.487 0.072 0.000 1.465 82 N HN 0.683 nan 8.380 nan 0.000 0.591 83 D N -0.062 120.341 120.400 0.005 0.000 2.178 83 D HA -0.043 4.596 4.640 -0.002 0.000 0.202 83 D C 0.256 176.517 176.300 -0.064 0.000 0.974 83 D CA 1.364 55.337 54.000 -0.045 0.000 0.841 83 D CB 0.178 40.937 40.800 -0.067 0.000 0.953 83 D HN 0.380 nan 8.370 nan 0.000 0.478 84 N N 0.271 118.979 118.700 0.012 0.000 2.170 84 N HA 0.089 4.828 4.740 -0.002 0.000 0.222 84 N C -0.454 175.169 175.510 0.189 0.000 1.218 84 N CA -0.104 52.993 53.050 0.080 0.000 0.889 84 N CB 1.151 39.692 38.487 0.089 0.000 1.083 84 N HN 0.151 nan 8.380 nan 0.000 0.520 85 N N 0.959 119.758 118.700 0.166 0.000 2.329 85 N HA 0.555 5.294 4.740 -0.002 0.000 0.282 85 N C -1.095 174.500 175.510 0.142 0.000 1.198 85 N CA -0.456 52.700 53.050 0.178 0.000 0.790 85 N CB 3.026 41.684 38.487 0.286 0.000 1.579 85 N HN -0.015 nan 8.380 nan 0.000 0.475 86 L N -1.749 119.532 121.223 0.096 0.000 2.653 86 L HA 0.754 5.093 4.340 -0.002 0.000 0.257 86 L C -1.039 175.907 176.870 0.127 0.000 0.969 86 L CA -0.771 54.124 54.840 0.091 0.000 0.869 86 L CB 2.108 44.178 42.059 0.019 0.000 1.439 86 L HN 0.625 nan 8.230 nan 0.000 0.414 87 T N 0.444 115.080 114.554 0.136 0.000 2.906 87 T HA 0.902 5.250 4.350 -0.002 0.000 0.295 87 T C -0.944 173.812 174.700 0.092 0.000 1.061 87 T CA -0.681 61.512 62.100 0.154 0.000 1.000 87 T CB 1.944 70.924 68.868 0.187 0.000 1.103 87 T HN 1.249 nan 8.240 nan 0.000 0.486 88 L N -1.500 119.779 121.223 0.093 0.000 2.622 88 L HA 0.628 4.966 4.340 -0.002 0.000 0.258 88 L C -1.065 175.876 176.870 0.118 0.000 0.996 88 L CA -1.060 53.828 54.840 0.080 0.000 0.858 88 L CB 1.452 43.529 42.059 0.030 0.000 1.449 88 L HN 1.003 nan 8.230 nan 0.000 0.411 89 H N 0.782 119.861 119.070 0.014 0.000 2.551 89 H HA 0.696 5.251 4.556 -0.002 0.000 0.321 89 H C -1.642 173.705 175.328 0.033 0.000 1.028 89 H CA -0.326 55.731 56.048 0.015 0.000 1.215 89 H CB 1.598 31.326 29.762 -0.056 0.000 1.414 89 H HN 0.913 nan 8.280 nan 0.000 0.480 90 C N 6.617 125.807 119.300 -0.183 0.000 2.456 90 C HA 0.408 4.867 4.460 -0.002 0.000 0.325 90 C C 0.100 175.027 174.990 -0.105 0.000 1.217 90 C CA -0.774 58.172 59.018 -0.119 0.000 1.687 90 C CB 0.741 28.400 27.740 -0.135 0.000 2.270 90 C HN 0.906 nan 8.230 nan 0.000 0.499 91 H N -0.634 118.414 119.070 -0.037 0.000 2.797 91 H HA 0.691 5.246 4.556 -0.001 0.000 0.372 91 H C -1.052 174.293 175.328 0.028 0.000 1.168 91 H CA -0.664 55.404 56.048 0.034 0.000 1.163 91 H CB 0.865 30.692 29.762 0.109 0.000 1.778 91 H HN 0.375 nan 8.280 nan 0.000 0.551 92 V N 2.433 122.387 119.914 0.068 0.000 2.599 92 V HA -0.010 4.109 4.120 -0.002 0.000 0.300 92 V C 1.322 177.461 176.094 0.074 0.000 1.034 92 V CA -0.087 62.225 62.300 0.021 0.000 1.115 92 V CB 0.089 31.893 31.823 -0.031 0.000 0.934 92 V HN 0.740 nan 8.190 nan 0.000 0.485 93 R N 3.604 124.101 120.500 -0.006 0.000 2.538 93 R HA 0.257 4.595 4.340 -0.002 0.000 0.282 93 R C 1.195 177.558 176.300 0.105 0.000 1.009 93 R CA 1.030 57.149 56.100 0.032 0.000 1.063 93 R CB -0.186 30.115 30.300 0.002 0.000 0.945 93 R HN 1.190 nan 8.270 nan 0.000 0.414 94 G N 2.943 111.831 108.800 0.146 0.000 2.148 94 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 94 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 94 G C -0.194 174.763 174.900 0.095 0.000 0.981 94 G CA 0.351 45.512 45.100 0.102 0.000 0.670 94 G HN 0.714 nan 8.290 nan 0.000 0.528 95 N N 0.021 118.810 118.700 0.148 0.000 2.976 95 N HA 0.136 4.875 4.740 -0.002 0.000 0.220 95 N C 1.079 176.668 175.510 0.131 0.000 1.428 95 N CA -0.042 53.068 53.050 0.099 0.000 0.748 95 N CB 0.553 39.076 38.487 0.059 0.000 1.484 95 N HN 0.161 nan 8.380 nan 0.000 0.578 96 E N 0.912 121.111 120.200 -0.001 0.000 2.219 96 E HA -0.206 4.143 4.350 -0.002 0.000 0.198 96 E C 1.612 178.309 176.600 0.163 0.000 0.998 96 E CA 1.489 57.820 56.400 -0.114 0.000 0.818 96 E CB 0.054 29.627 29.700 -0.212 0.000 0.741 96 E HN 0.697 nan 8.360 nan 0.000 0.477 97 K N 0.714 121.202 120.400 0.146 0.000 2.439 97 K HA -0.007 4.312 4.320 -0.002 0.000 0.197 97 K C 0.985 177.663 176.600 0.130 0.000 1.041 97 K CA 0.575 56.981 56.287 0.198 0.000 0.970 97 K CB -0.187 32.365 32.500 0.086 0.000 0.773 97 K HN -0.081 nan 8.250 nan 0.000 0.479 98 L N 1.678 122.961 121.223 0.100 0.000 2.277 98 L HA 0.587 4.926 4.340 -0.002 0.000 0.284 98 L C -0.593 176.299 176.870 0.036 0.000 1.028 98 L CA -1.532 53.266 54.840 -0.068 0.000 0.835 98 L CB 0.086 42.093 42.059 -0.088 0.000 1.215 98 L HN 0.486 nan 8.230 nan 0.000 0.425 99 F N 2.830 122.747 119.950 -0.054 0.000 2.711 99 F HA 0.904 5.430 4.527 -0.002 0.000 0.313 99 F C -0.901 174.809 175.800 -0.151 0.000 1.141 99 F CA -1.467 56.454 58.000 -0.132 0.000 0.941 99 F CB 1.504 40.365 39.000 -0.232 0.000 1.349 99 F HN 0.106 nan 8.300 nan 0.000 0.464 100 V N -1.176 118.800 119.914 0.103 0.000 2.841 100 V HA 0.622 4.741 4.120 -0.002 0.000 0.310 100 V C -1.733 174.412 176.094 0.085 0.000 1.090 100 V CA -0.620 61.736 62.300 0.093 0.000 0.930 100 V CB 1.881 33.691 31.823 -0.023 0.000 1.014 100 V HN 0.835 nan 8.190 nan 0.000 0.425 101 D N 2.638 123.154 120.400 0.194 0.000 2.256 101 D HA 0.638 5.276 4.640 -0.002 0.000 0.240 101 D C -0.738 175.681 176.300 0.199 0.000 1.062 101 D CA -0.044 54.069 54.000 0.189 0.000 0.832 101 D CB 2.361 43.309 40.800 0.246 0.000 1.135 101 D HN 0.544 nan 8.370 nan 0.000 0.484 102 V N 2.873 122.888 119.914 0.168 0.000 2.555 102 V HA 0.290 4.408 4.120 -0.002 0.000 0.302 102 V C -0.821 175.406 176.094 0.222 0.000 1.038 102 V CA -0.919 61.500 62.300 0.198 0.000 0.887 102 V CB 1.805 33.686 31.823 0.098 0.000 0.991 102 V HN 0.431 nan 8.190 nan 0.000 0.434 103 Y N 3.513 123.883 120.300 0.115 0.000 2.364 103 Y HA 0.802 5.350 4.550 -0.003 0.000 0.340 103 Y C -0.142 175.826 175.900 0.112 0.000 0.975 103 Y CA -0.905 57.251 58.100 0.095 0.000 1.089 103 Y CB 1.490 39.999 38.460 0.081 0.000 1.192 103 Y HN 0.787 nan 8.280 nan 0.000 0.454 104 A N 6.530 128.996 122.820 -0.590 0.000 2.365 104 A HA 0.691 5.010 4.320 -0.002 0.000 0.318 104 A C -1.444 175.787 177.584 -0.589 0.000 1.091 104 A CA -1.023 50.756 52.037 -0.431 0.000 0.763 104 A CB 1.230 20.109 19.000 -0.201 0.000 1.248 104 A HN 0.731 nan 8.150 nan 0.000 0.442 105 K N 2.282 122.530 120.400 -0.252 0.000 2.463 105 K HA 0.460 4.779 4.320 -0.002 0.000 0.255 105 K C -1.370 175.316 176.600 0.144 0.000 0.942 105 K CA -0.563 55.693 56.287 -0.051 0.000 0.814 105 K CB 1.001 33.481 32.500 -0.033 0.000 1.122 105 K HN 0.594 nan 8.250 nan 0.000 0.425 106 F N 5.656 125.585 119.950 -0.034 0.000 2.578 106 F HA 0.086 4.611 4.527 -0.002 0.000 0.381 106 F C 0.578 176.215 175.800 -0.272 0.000 1.069 106 F CA 0.376 58.106 58.000 -0.449 0.000 1.231 106 F CB 0.406 39.189 39.000 -0.362 0.000 1.086 106 F HN 0.573 nan 8.300 nan 0.000 0.564 107 I N 2.858 122.870 120.570 -0.931 0.000 2.899 107 I HA 0.114 4.283 4.170 -0.002 0.000 0.257 107 I C -0.119 175.536 176.117 -0.769 0.000 1.115 107 I CA 0.346 61.291 61.300 -0.591 0.000 1.451 107 I CB 0.026 37.802 38.000 -0.374 0.000 1.251 107 I HN 0.668 nan 8.210 nan 0.000 0.456 108 E N 0.317 119.779 120.200 -1.230 0.000 2.409 108 E HA 0.358 4.707 4.350 -0.002 0.000 0.280 108 E C -2.928 173.316 176.600 -0.593 0.000 1.079 108 E CA -1.763 54.197 56.400 -0.733 0.000 0.840 108 E CB 1.420 30.941 29.700 -0.298 0.000 1.309 108 E HN -0.249 nan 8.360 nan 0.000 0.447 109 P HA 0.169 nan 4.420 nan 0.000 0.274 109 P C -0.390 176.913 177.300 0.005 0.000 1.246 109 P CA -0.383 62.787 63.100 0.117 0.000 0.795 109 P CB 0.446 32.243 31.700 0.162 0.000 1.006 110 L N 0.600 121.844 121.223 0.036 0.000 2.452 110 L HA 0.151 4.490 4.340 -0.002 0.000 0.267 110 L C 0.845 177.722 176.870 0.012 0.000 1.188 110 L CA -0.609 54.239 54.840 0.013 0.000 0.821 110 L CB 0.114 42.191 42.059 0.031 0.000 1.102 110 L HN 0.137 nan 8.230 nan 0.000 0.470 111 V N 0.000 119.914 119.914 -0.000 0.000 2.409 111 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 111 V CA 0.000 62.300 62.300 0.000 0.000 1.235 111 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556