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 1t6i_1_A DATA FIRST_RESID 7 DATA SEQUENCE GVYDPAQARI EAESVKAVQE KXAGNDDPHF QTRATVIKEQ RAELAKHHVS DATA SEQUENCE VLWSDYFKPP HFEKYPELHQ LVNDTLKAXS AAKGSKDPAT GQKALDYIAQ DATA SEQUENCE IDKIFWETKK A 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 7 G C 0.000 174.717 174.900 -0.305 0.000 0.946 7 G CA 0.000 44.979 45.100 -0.201 0.000 0.502 8 V N 1.891 121.619 119.914 -0.309 0.000 2.483 8 V HA 0.701 4.819 4.120 -0.004 0.000 0.295 8 V C -0.885 174.986 176.094 -0.372 0.000 1.035 8 V CA -0.640 61.527 62.300 -0.222 0.000 0.896 8 V CB 0.916 32.697 31.823 -0.070 0.000 0.986 8 V HN 0.417 nan 8.190 nan 0.000 0.447 9 Y N 1.689 121.991 120.300 0.003 0.000 2.528 9 Y HA 0.768 5.316 4.550 -0.004 0.000 0.335 9 Y C 0.078 175.816 175.900 -0.270 0.000 1.093 9 Y CA -0.704 57.334 58.100 -0.103 0.000 1.134 9 Y CB 1.805 40.220 38.460 -0.076 0.000 1.253 9 Y HN 0.587 nan 8.280 nan 0.000 0.478 10 D N 0.418 120.592 120.400 -0.377 0.000 2.746 10 D HA 0.207 4.844 4.640 -0.004 0.000 0.211 10 D C -2.612 173.280 176.300 -0.680 0.000 1.242 10 D CA -1.606 51.936 54.000 -0.764 0.000 0.790 10 D CB 2.491 43.114 40.800 -0.296 0.000 1.744 10 D HN 0.122 nan 8.370 nan 0.000 0.520 11 P HA 0.155 nan 4.420 nan 0.000 0.245 11 P C 0.820 177.968 177.300 -0.253 0.000 1.212 11 P CA 0.404 63.230 63.100 -0.456 0.000 0.774 11 P CB 0.323 31.760 31.700 -0.437 0.000 0.999 12 A N -0.191 122.496 122.820 -0.220 0.000 2.067 12 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 12 A C 2.106 179.599 177.584 -0.151 0.000 1.158 12 A CA 1.285 53.255 52.037 -0.112 0.000 0.661 12 A CB -0.763 18.210 19.000 -0.045 0.000 0.801 12 A HN 0.226 nan 8.150 nan 0.000 0.452 13 Q N -0.827 118.814 119.800 -0.265 0.000 2.096 13 Q HA 0.014 4.352 4.340 -0.004 0.000 0.197 13 Q C 2.415 178.207 176.000 -0.346 0.000 0.964 13 Q CA 1.121 56.669 55.803 -0.426 0.000 0.838 13 Q CB -0.272 27.970 28.738 -0.828 0.000 0.906 13 Q HN 0.664 nan 8.270 nan 0.000 0.444 14 A N 1.284 123.971 122.820 -0.221 0.000 1.929 14 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 14 A C 2.052 179.636 177.584 -0.000 0.000 1.176 14 A CA 0.989 53.017 52.037 -0.015 0.000 0.628 14 A CB -0.369 18.639 19.000 0.013 0.000 0.816 14 A HN 0.148 nan 8.150 nan 0.000 0.444 15 R N -0.413 120.066 120.500 -0.035 0.000 2.081 15 R HA -0.048 4.290 4.340 -0.004 0.000 0.235 15 R C 2.034 178.333 176.300 -0.003 0.000 1.131 15 R CA 1.624 57.718 56.100 -0.010 0.000 0.960 15 R CB -0.330 29.962 30.300 -0.014 0.000 0.856 15 R HN 0.582 nan 8.270 nan 0.000 0.436 16 I N 0.959 121.518 120.570 -0.018 0.000 2.315 16 I HA -0.196 3.972 4.170 -0.004 0.000 0.248 16 I C 1.300 177.426 176.117 0.014 0.000 1.117 16 I CA 1.383 62.679 61.300 -0.006 0.000 1.404 16 I CB 0.045 38.033 38.000 -0.019 0.000 1.071 16 I HN 0.201 nan 8.210 nan 0.000 0.419 17 E N 0.834 121.054 120.200 0.034 0.000 2.285 17 E HA -0.049 4.298 4.350 -0.004 0.000 0.194 17 E C 1.979 178.607 176.600 0.047 0.000 0.997 17 E CA 1.005 57.440 56.400 0.059 0.000 0.845 17 E CB -0.012 29.763 29.700 0.125 0.000 0.782 17 E HN 0.576 nan 8.360 nan 0.000 0.491 18 A N 0.747 123.593 122.820 0.042 0.000 2.081 18 A HA -0.036 4.282 4.320 -0.004 0.000 0.214 18 A C 1.961 179.561 177.584 0.028 0.000 1.158 18 A CA 0.721 52.781 52.037 0.037 0.000 0.724 18 A CB -0.018 19.007 19.000 0.042 0.000 0.826 18 A HN 0.080 nan 8.150 nan 0.000 0.463 19 E N -0.332 119.881 120.200 0.021 0.000 2.299 19 E HA 0.001 4.349 4.350 -0.004 0.000 0.193 19 E C 1.898 178.507 176.600 0.014 0.000 0.998 19 E CA 0.921 57.331 56.400 0.016 0.000 0.851 19 E CB 0.056 29.763 29.700 0.011 0.000 0.795 19 E HN 0.469 nan 8.360 nan 0.000 0.492 20 S N -0.785 114.924 115.700 0.014 0.000 2.406 20 S HA -0.074 4.394 4.470 -0.004 0.000 0.228 20 S C 1.841 176.444 174.600 0.005 0.000 1.020 20 S CA 0.715 58.920 58.200 0.008 0.000 0.965 20 S CB 0.079 63.284 63.200 0.008 0.000 0.798 20 S HN 0.116 nan 8.310 nan 0.000 0.488 21 V N 1.977 121.898 119.914 0.011 0.000 2.358 21 V HA -0.138 3.979 4.120 -0.004 0.000 0.246 21 V C 2.406 178.507 176.094 0.011 0.000 1.047 21 V CA 1.582 63.888 62.300 0.009 0.000 1.035 21 V CB -0.441 31.391 31.823 0.015 0.000 0.658 21 V HN 0.405 nan 8.190 nan 0.000 0.452 22 K N 0.167 120.577 120.400 0.016 0.000 2.097 22 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 22 K C 2.197 178.808 176.600 0.018 0.000 1.050 22 K CA 1.353 57.651 56.287 0.018 0.000 0.938 22 K CB -0.246 32.265 32.500 0.019 0.000 0.718 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 0.631 123.460 122.820 0.016 0.000 1.972 23 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 23 A C 2.165 179.762 177.584 0.021 0.000 1.169 23 A CA 1.349 53.397 52.037 0.019 0.000 0.635 23 A CB -0.403 18.605 19.000 0.014 0.000 0.810 23 A HN 0.167 nan 8.150 nan 0.000 0.446 24 V N -0.354 119.565 119.914 0.008 0.000 2.379 24 V HA -0.252 3.865 4.120 -0.004 0.000 0.245 24 V C 2.545 178.651 176.094 0.019 0.000 1.044 24 V CA 2.065 64.362 62.300 -0.004 0.000 1.036 24 V CB -0.751 31.052 31.823 -0.032 0.000 0.664 24 V HN 0.636 nan 8.190 nan 0.000 0.453 25 Q N -0.400 119.412 119.800 0.020 0.000 2.226 25 Q HA -0.225 4.112 4.340 -0.004 0.000 0.204 25 Q C 2.142 178.166 176.000 0.040 0.000 0.975 25 Q CA 1.566 57.386 55.803 0.028 0.000 0.866 25 Q CB -0.069 28.681 28.738 0.021 0.000 0.915 25 Q HN 0.698 nan 8.270 nan 0.000 0.440 26 E N 0.254 120.479 120.200 0.042 0.000 2.158 26 E HA -0.013 4.335 4.350 -0.004 0.000 0.191 26 E C 0.355 176.997 176.600 0.069 0.000 0.982 26 E CA 0.342 56.770 56.400 0.046 0.000 0.823 26 E CB 0.308 30.030 29.700 0.037 0.000 0.766 26 E HN 0.171 nan 8.360 nan 0.000 0.468 30 G N 0.174 108.980 108.800 0.011 0.000 2.623 30 G HA2 0.171 4.129 3.960 -0.004 0.000 0.214 30 G HA3 0.171 4.129 3.960 -0.004 0.000 0.214 30 G C 0.573 175.440 174.900 -0.055 0.000 1.138 30 G CA 0.857 45.944 45.100 -0.021 0.000 0.794 30 G HN 0.413 nan 8.290 nan 0.000 0.535 31 N N 0.099 118.766 118.700 -0.055 0.000 2.483 31 N HA 0.265 5.002 4.740 -0.004 0.000 0.285 31 N C -0.179 175.321 175.510 -0.017 0.000 1.210 31 N CA -0.167 52.824 53.050 -0.099 0.000 0.931 31 N CB 1.989 40.329 38.487 -0.245 0.000 1.220 31 N HN 0.140 nan 8.380 nan 0.000 0.542 32 D N -1.862 118.529 120.400 -0.016 0.000 2.430 32 D HA -0.026 4.612 4.640 -0.004 0.000 0.289 32 D C -0.487 175.837 176.300 0.041 0.000 1.215 32 D CA -0.213 53.798 54.000 0.019 0.000 0.838 32 D CB -0.318 40.484 40.800 0.004 0.000 1.290 32 D HN 0.370 nan 8.370 nan 0.000 0.521 33 D N 2.446 122.871 120.400 0.041 0.000 2.472 33 D HA 0.042 4.680 4.640 -0.004 0.000 0.248 33 D C -1.421 174.961 176.300 0.136 0.000 1.174 33 D CA -1.181 52.868 54.000 0.082 0.000 0.883 33 D CB 1.677 42.527 40.800 0.084 0.000 1.149 33 D HN -0.107 nan 8.370 nan 0.000 0.488 34 P HA -0.175 nan 4.420 nan 0.000 0.217 34 P C 0.952 178.351 177.300 0.165 0.000 1.148 34 P CA 1.103 64.273 63.100 0.117 0.000 0.828 34 P CB 0.038 31.793 31.700 0.091 0.000 0.783 35 H N -2.322 116.800 119.070 0.087 0.000 2.343 35 H HA -0.034 4.519 4.556 -0.004 0.000 0.303 35 H C 1.893 177.289 175.328 0.115 0.000 1.068 35 H CA 0.861 56.960 56.048 0.084 0.000 1.359 35 H CB -0.393 29.417 29.762 0.081 0.000 1.402 35 H HN 0.039 nan 8.280 nan 0.000 0.515 36 F N 1.803 121.742 119.950 -0.018 0.000 2.134 36 F HA -0.206 4.319 4.527 -0.004 0.000 0.299 36 F C 2.622 178.382 175.800 -0.067 0.000 1.097 36 F CA 1.160 59.118 58.000 -0.069 0.000 1.264 36 F CB 0.016 39.012 39.000 -0.007 0.000 1.001 36 F HN 0.151 nan 8.300 nan 0.000 0.479 37 Q N -0.307 119.602 119.800 0.182 0.000 2.084 37 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 37 Q C 2.236 178.225 176.000 -0.019 0.000 0.978 37 Q CA 2.132 57.988 55.803 0.089 0.000 0.844 37 Q CB -1.065 27.732 28.738 0.098 0.000 0.898 37 Q HN 0.373 nan 8.270 nan 0.000 0.426 38 T N 1.053 115.587 114.554 -0.034 0.000 2.737 38 T HA -0.089 4.259 4.350 -0.004 0.000 0.265 38 T C 1.903 176.523 174.700 -0.133 0.000 1.038 38 T CA 0.970 63.033 62.100 -0.061 0.000 1.144 38 T CB -0.098 68.756 68.868 -0.024 0.000 0.866 38 T HN 0.260 nan 8.240 nan 0.000 0.434 39 R N 0.909 121.264 120.500 -0.241 0.000 2.105 39 R HA -0.027 4.311 4.340 -0.004 0.000 0.239 39 R C 2.759 178.910 176.300 -0.250 0.000 1.135 39 R CA 1.337 57.267 56.100 -0.283 0.000 0.967 39 R CB -0.472 29.578 30.300 -0.416 0.000 0.861 39 R HN 0.372 nan 8.270 nan 0.000 0.442 40 A N 0.227 122.877 122.820 -0.284 0.000 1.969 40 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 40 A C 2.109 179.619 177.584 -0.123 0.000 1.169 40 A CA 1.720 53.619 52.037 -0.229 0.000 0.635 40 A CB -0.524 18.338 19.000 -0.230 0.000 0.810 40 A HN 0.264 nan 8.150 nan 0.000 0.445 41 T N -0.423 114.074 114.554 -0.095 0.000 2.857 41 T HA -0.076 4.272 4.350 -0.004 0.000 0.266 41 T C 1.861 176.527 174.700 -0.057 0.000 1.048 41 T CA 1.451 63.516 62.100 -0.057 0.000 1.139 41 T CB -0.322 68.522 68.868 -0.040 0.000 0.874 41 T HN 0.164 nan 8.240 nan 0.000 0.455 42 V N 1.347 121.217 119.914 -0.072 0.000 2.358 42 V HA -0.091 4.027 4.120 -0.004 0.000 0.246 42 V C 2.355 178.412 176.094 -0.061 0.000 1.047 42 V CA 1.364 63.627 62.300 -0.062 0.000 1.035 42 V CB -0.567 31.213 31.823 -0.071 0.000 0.658 42 V HN 0.471 nan 8.190 nan 0.000 0.452 43 I N -0.187 120.335 120.570 -0.080 0.000 2.353 43 I HA -0.216 3.952 4.170 -0.004 0.000 0.248 43 I C 2.541 178.629 176.117 -0.049 0.000 1.119 43 I CA 1.573 62.831 61.300 -0.070 0.000 1.417 43 I CB -0.319 37.624 38.000 -0.096 0.000 1.078 43 I HN 0.246 nan 8.210 nan 0.000 0.421 44 K N 0.976 121.346 120.400 -0.049 0.000 2.097 44 K HA -0.239 4.078 4.320 -0.004 0.000 0.205 44 K C 2.033 178.620 176.600 -0.021 0.000 1.050 44 K CA 1.479 57.748 56.287 -0.030 0.000 0.938 44 K CB 0.090 32.573 32.500 -0.028 0.000 0.718 44 K HN 0.066 nan 8.250 nan 0.000 0.442 45 E N 0.616 120.800 120.200 -0.026 0.000 2.072 45 E HA -0.165 4.183 4.350 -0.004 0.000 0.191 45 E C 1.924 178.513 176.600 -0.019 0.000 0.985 45 E CA 1.500 57.888 56.400 -0.021 0.000 0.801 45 E CB 0.144 29.830 29.700 -0.023 0.000 0.750 45 E HN 0.344 nan 8.360 nan 0.000 0.452 46 Q N -0.602 119.184 119.800 -0.024 0.000 2.049 46 Q HA -0.045 4.293 4.340 -0.004 0.000 0.198 46 Q C 2.141 178.134 176.000 -0.012 0.000 0.971 46 Q CA 0.965 56.755 55.803 -0.022 0.000 0.833 46 Q CB 0.036 28.758 28.738 -0.027 0.000 0.896 46 Q HN 0.057 nan 8.270 nan 0.000 0.434 47 R N 0.160 120.656 120.500 -0.006 0.000 2.148 47 R HA 0.017 4.355 4.340 -0.004 0.000 0.227 47 R C 1.914 178.228 176.300 0.023 0.000 1.103 47 R CA 1.135 57.243 56.100 0.012 0.000 0.983 47 R CB -0.630 29.675 30.300 0.008 0.000 0.874 47 R HN 0.243 nan 8.270 nan 0.000 0.451 48 A N 0.634 123.461 122.820 0.012 0.000 1.970 48 A HA -0.090 4.227 4.320 -0.004 0.000 0.216 48 A C 2.007 179.602 177.584 0.018 0.000 1.170 48 A CA 1.031 53.078 52.037 0.016 0.000 0.645 48 A CB -0.128 18.876 19.000 0.006 0.000 0.816 48 A HN 0.146 nan 8.150 nan 0.000 0.447 49 E N -0.255 119.949 120.200 0.006 0.000 2.208 49 E HA 0.024 4.372 4.350 -0.004 0.000 0.193 49 E C 1.722 178.328 176.600 0.010 0.000 0.988 49 E CA 0.545 56.946 56.400 0.002 0.000 0.828 49 E CB -0.219 29.471 29.700 -0.016 0.000 0.763 49 E HN 0.590 nan 8.360 nan 0.000 0.478 50 L N -0.805 120.425 121.223 0.011 0.000 2.209 50 L HA 0.061 4.398 4.340 -0.004 0.000 0.207 50 L C 2.142 179.051 176.870 0.066 0.000 1.094 50 L CA 0.800 55.641 54.840 0.003 0.000 0.790 50 L CB -0.184 41.889 42.059 0.023 0.000 0.932 50 L HN 0.173 nan 8.230 nan 0.000 0.447 51 A N -0.102 122.780 122.820 0.103 0.000 1.930 51 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 51 A C 2.226 179.874 177.584 0.106 0.000 1.175 51 A CA 1.424 53.543 52.037 0.136 0.000 0.627 51 A CB -0.230 18.821 19.000 0.086 0.000 0.815 51 A HN 0.271 nan 8.150 nan 0.000 0.443 52 K N -1.556 118.884 120.400 0.068 0.000 2.217 52 K HA -0.122 4.196 4.320 -0.004 0.000 0.202 52 K C 1.973 178.618 176.600 0.075 0.000 1.051 52 K CA 1.286 57.604 56.287 0.052 0.000 0.952 52 K CB -0.198 32.320 32.500 0.030 0.000 0.736 52 K HN 0.716 nan 8.250 nan 0.000 0.453 53 H N 0.379 119.424 119.070 -0.041 0.000 2.307 53 H HA -0.043 4.510 4.556 -0.005 0.000 0.303 53 H C 1.881 177.195 175.328 -0.024 0.000 1.073 53 H CA 1.657 57.660 56.048 -0.075 0.000 1.338 53 H CB 0.069 29.715 29.762 -0.193 0.000 1.389 53 H HN 0.201 nan 8.280 nan 0.000 0.503 54 H N -0.608 118.451 119.070 -0.019 0.000 2.387 54 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 54 H C 2.484 177.799 175.328 -0.022 0.000 1.099 54 H CA 1.512 57.529 56.048 -0.052 0.000 1.315 54 H CB -0.331 29.434 29.762 0.005 0.000 1.380 54 H HN 0.265 nan 8.280 nan 0.000 0.513 55 V N 0.068 120.060 119.914 0.131 0.000 2.453 55 V HA -0.172 3.945 4.120 -0.004 0.000 0.247 55 V C 2.643 178.825 176.094 0.146 0.000 1.048 55 V CA 1.727 64.095 62.300 0.113 0.000 1.049 55 V CB -0.475 31.388 31.823 0.066 0.000 0.672 55 V HN 0.361 nan 8.190 nan 0.000 0.457 56 S N -0.433 115.330 115.700 0.105 0.000 2.406 56 S HA -0.110 4.358 4.470 -0.004 0.000 0.228 56 S C 1.960 176.689 174.600 0.216 0.000 1.020 56 S CA 1.393 59.701 58.200 0.179 0.000 0.965 56 S CB -0.032 63.239 63.200 0.118 0.000 0.798 56 S HN 0.329 nan 8.310 nan 0.000 0.488 57 V N 2.128 122.078 119.914 0.060 0.000 2.358 57 V HA -0.112 4.006 4.120 -0.004 0.000 0.246 57 V C 2.365 178.520 176.094 0.101 0.000 1.047 57 V CA 1.675 64.002 62.300 0.045 0.000 1.035 57 V CB -0.672 31.136 31.823 -0.025 0.000 0.658 57 V HN 0.464 nan 8.190 nan 0.000 0.452 58 L N -1.561 119.760 121.223 0.164 0.000 2.083 58 L HA -0.211 4.126 4.340 -0.004 0.000 0.209 58 L C 2.308 179.486 176.870 0.513 0.000 1.083 58 L CA 2.025 56.991 54.840 0.210 0.000 0.752 58 L CB -0.524 41.682 42.059 0.246 0.000 0.899 58 L HN 0.529 nan 8.230 nan 0.000 0.433 59 W N 0.764 122.278 121.300 0.357 0.000 2.388 59 W HA -0.193 4.464 4.660 -0.004 0.000 0.294 59 W C 2.838 179.588 176.519 0.386 0.000 1.212 59 W CA 1.660 59.264 57.345 0.433 0.000 1.271 59 W CB -0.144 29.471 29.460 0.258 0.000 1.126 59 W HN 0.239 nan 8.180 nan 0.000 0.535 60 S N -1.204 114.588 115.700 0.154 0.000 2.412 60 S HA -0.047 4.421 4.470 -0.004 0.000 0.223 60 S C 1.355 175.925 174.600 -0.050 0.000 1.048 60 S CA 1.182 59.334 58.200 -0.079 0.000 0.954 60 S CB -0.534 62.657 63.200 -0.015 0.000 0.840 60 S HN 0.081 nan 8.310 nan 0.000 0.503 61 D N 0.044 120.414 120.400 -0.050 0.000 2.183 61 D HA 0.135 4.773 4.640 -0.004 0.000 0.205 61 D C 1.542 177.623 176.300 -0.365 0.000 0.962 61 D CA 0.865 54.778 54.000 -0.144 0.000 0.849 61 D CB -0.290 40.481 40.800 -0.049 0.000 0.978 61 D HN 0.496 nan 8.370 nan 0.000 0.488 62 Y N 0.498 120.429 120.300 -0.615 0.000 2.186 62 Y HA 0.160 4.707 4.550 -0.005 0.000 0.286 62 Y C 0.161 175.877 175.900 -0.306 0.000 1.109 62 Y CA 0.251 57.962 58.100 -0.649 0.000 1.099 62 Y CB -0.427 37.567 38.460 -0.776 0.000 1.030 62 Y HN -0.254 nan 8.280 nan 0.000 0.495 63 F N 3.749 123.553 119.950 -0.243 0.000 2.546 63 F HA 0.072 4.596 4.527 -0.004 0.000 0.388 63 F C 0.586 176.126 175.800 -0.433 0.000 1.051 63 F CA 0.273 58.086 58.000 -0.313 0.000 1.130 63 F CB 0.040 38.919 39.000 -0.202 0.000 1.044 63 F HN 0.018 nan 8.300 nan 0.000 0.553 64 K N 5.359 125.566 120.400 -0.323 0.000 2.098 64 K HA 0.210 4.527 4.320 -0.004 0.000 0.244 64 K C -1.600 174.741 176.600 -0.433 0.000 1.014 64 K CA -1.570 54.492 56.287 -0.375 0.000 0.917 64 K CB 0.413 32.635 32.500 -0.463 0.000 1.072 64 K HN 0.154 nan 8.250 nan 0.000 0.477 65 P HA -0.122 nan 4.420 nan 0.000 0.216 65 P C -1.768 175.498 177.300 -0.056 0.000 1.150 65 P CA 1.410 64.540 63.100 0.051 0.000 0.843 65 P CB -0.464 31.270 31.700 0.057 0.000 0.787 66 P HA -0.099 nan 4.420 nan 0.000 0.225 66 P C 1.205 178.435 177.300 -0.117 0.000 1.156 66 P CA 1.166 64.166 63.100 -0.167 0.000 0.787 66 P CB -0.380 31.190 31.700 -0.217 0.000 0.802 67 H N -1.960 116.987 119.070 -0.206 0.000 2.491 67 H HA 0.052 4.606 4.556 -0.004 0.000 0.290 67 H C 1.559 176.787 175.328 -0.168 0.000 1.050 67 H CA 0.776 56.731 56.048 -0.155 0.000 1.309 67 H CB -0.901 28.743 29.762 -0.197 0.000 1.392 67 H HN 0.307 nan 8.280 nan 0.000 0.554 68 F N 0.270 120.277 119.950 0.095 0.000 2.569 68 F HA 0.007 4.533 4.527 -0.002 0.000 0.295 68 F C 2.312 178.105 175.800 -0.011 0.000 1.115 68 F CA 0.125 58.104 58.000 -0.035 0.000 1.450 68 F CB 0.477 39.413 39.000 -0.108 0.000 1.107 68 F HN 0.022 nan 8.300 nan 0.000 0.563 69 E N 0.756 121.038 120.200 0.136 0.000 2.060 69 E HA -0.139 4.209 4.350 -0.004 0.000 0.189 69 E C 2.037 178.628 176.600 -0.016 0.000 0.974 69 E CA 0.681 57.116 56.400 0.058 0.000 0.808 69 E CB -0.215 29.499 29.700 0.023 0.000 0.768 69 E HN 0.308 nan 8.360 nan 0.000 0.453 70 K N -0.171 120.169 120.400 -0.099 0.000 2.097 70 K HA -0.120 4.197 4.320 -0.004 0.000 0.206 70 K C 0.010 176.340 176.600 -0.450 0.000 1.049 70 K CA 1.002 57.095 56.287 -0.324 0.000 0.933 70 K CB 0.106 32.315 32.500 -0.484 0.000 0.717 70 K HN 0.032 nan 8.250 nan 0.000 0.442 71 Y N 0.506 120.823 120.300 0.030 0.000 2.805 71 Y HA 0.251 4.799 4.550 -0.004 0.000 0.339 71 Y C -1.910 174.009 175.900 0.031 0.000 1.012 71 Y CA -2.253 55.857 58.100 0.017 0.000 1.262 71 Y CB 1.567 40.015 38.460 -0.020 0.000 1.100 71 Y HN 0.099 nan 8.280 nan 0.000 0.559 72 P HA -0.181 nan 4.420 nan 0.000 0.226 72 P C 0.897 178.265 177.300 0.114 0.000 1.153 72 P CA 1.314 64.485 63.100 0.118 0.000 0.777 72 P CB 0.516 32.268 31.700 0.086 0.000 0.794 73 E N 0.128 120.398 120.200 0.116 0.000 2.435 73 E HA -0.072 4.275 4.350 -0.004 0.000 0.195 73 E C 1.921 178.563 176.600 0.071 0.000 1.029 73 E CA 0.133 56.588 56.400 0.092 0.000 0.865 73 E CB -1.124 28.629 29.700 0.088 0.000 0.833 73 E HN 0.132 nan 8.360 nan 0.000 0.510 74 L N 1.891 123.148 121.223 0.057 0.000 2.043 74 L HA -0.213 4.125 4.340 -0.004 0.000 0.212 74 L C 2.372 179.262 176.870 0.033 0.000 1.075 74 L CA 1.886 56.723 54.840 -0.005 0.000 0.752 74 L CB -0.771 41.252 42.059 -0.059 0.000 0.891 74 L HN 0.141 nan 8.230 nan 0.000 0.432 75 H N -1.139 117.994 119.070 0.104 0.000 2.290 75 H HA -0.189 4.366 4.556 -0.003 0.000 0.298 75 H C 2.214 177.442 175.328 -0.166 0.000 1.087 75 H CA 1.904 57.952 56.048 -0.000 0.000 1.291 75 H CB -0.253 29.528 29.762 0.032 0.000 1.369 75 H HN 0.397 nan 8.280 nan 0.000 0.492 76 Q N 0.540 120.370 119.800 0.050 0.000 2.230 76 Q HA -0.059 4.279 4.340 -0.004 0.000 0.202 76 Q C 2.273 178.226 176.000 -0.078 0.000 0.963 76 Q CA 0.562 56.344 55.803 -0.035 0.000 0.866 76 Q CB -0.305 28.437 28.738 0.007 0.000 0.931 76 Q HN 0.319 nan 8.270 nan 0.000 0.452 77 L N -0.968 120.231 121.223 -0.041 0.000 2.027 77 L HA -0.059 4.279 4.340 -0.004 0.000 0.206 77 L C 1.915 178.708 176.870 -0.128 0.000 1.074 77 L CA 1.503 56.328 54.840 -0.025 0.000 0.745 77 L CB -0.715 41.364 42.059 0.034 0.000 0.898 77 L HN 0.099 nan 8.230 nan 0.000 0.433 78 V N 0.538 120.343 119.914 -0.182 0.000 2.407 78 V HA -0.275 3.842 4.120 -0.004 0.000 0.248 78 V C 2.545 178.435 176.094 -0.341 0.000 1.055 78 V CA 1.985 64.129 62.300 -0.262 0.000 1.049 78 V CB -1.043 30.536 31.823 -0.408 0.000 0.662 78 V HN 0.631 nan 8.190 nan 0.000 0.455 79 N N 0.193 118.665 118.700 -0.379 0.000 2.188 79 N HA -0.178 4.559 4.740 -0.004 0.000 0.184 79 N C 1.430 176.758 175.510 -0.303 0.000 1.018 79 N CA 1.570 54.414 53.050 -0.342 0.000 0.858 79 N CB -0.033 38.273 38.487 -0.302 0.000 0.989 79 N HN 0.458 nan 8.380 nan 0.000 0.426 80 D N -0.423 119.768 120.400 -0.349 0.000 2.269 80 D HA -0.041 4.597 4.640 -0.004 0.000 0.208 80 D C 1.511 177.359 176.300 -0.754 0.000 0.963 80 D CA 0.817 54.508 54.000 -0.514 0.000 0.864 80 D CB -0.189 40.285 40.800 -0.544 0.000 0.936 80 D HN 0.296 nan 8.370 nan 0.000 0.505 81 T N 0.990 115.200 114.554 -0.574 0.000 2.770 81 T HA 0.005 4.352 4.350 -0.004 0.000 0.263 81 T C 2.272 176.842 174.700 -0.217 0.000 1.039 81 T CA 0.400 62.276 62.100 -0.372 0.000 1.142 81 T CB -0.136 68.650 68.868 -0.138 0.000 0.868 81 T HN 0.095 nan 8.240 nan 0.000 0.435 82 L N 0.486 121.590 121.223 -0.198 0.000 2.083 82 L HA -0.058 4.279 4.340 -0.004 0.000 0.209 82 L C 2.642 179.435 176.870 -0.127 0.000 1.083 82 L CA 1.301 56.061 54.840 -0.134 0.000 0.752 82 L CB -0.410 41.562 42.059 -0.145 0.000 0.899 82 L HN 0.176 nan 8.230 nan 0.000 0.433 83 K N 0.033 120.330 120.400 -0.172 0.000 2.167 83 K HA 0.056 4.374 4.320 -0.004 0.000 0.203 83 K C 1.173 177.704 176.600 -0.115 0.000 1.052 83 K CA 0.536 56.741 56.287 -0.137 0.000 0.956 83 K CB -0.013 32.396 32.500 -0.152 0.000 0.735 83 K HN 0.249 nan 8.250 nan 0.000 0.451 87 A N 1.646 124.457 122.820 -0.015 0.000 1.968 87 A HA 0.485 4.803 4.320 -0.004 0.000 0.217 87 A C 2.127 179.713 177.584 0.004 0.000 1.169 87 A CA 1.699 53.733 52.037 -0.005 0.000 0.638 87 A CB -0.762 18.237 19.000 -0.001 0.000 0.812 87 A HN 0.652 nan 8.150 nan 0.000 0.446 88 A N -0.206 122.618 122.820 0.007 0.000 1.968 88 A HA -0.090 4.227 4.320 -0.004 0.000 0.217 88 A C 2.096 179.683 177.584 0.006 0.000 1.169 88 A CA 1.737 53.782 52.037 0.012 0.000 0.638 88 A CB -0.363 18.648 19.000 0.019 0.000 0.812 88 A HN 0.502 nan 8.150 nan 0.000 0.446 89 K N -0.641 119.759 120.400 0.001 0.000 2.148 89 K HA -0.082 4.235 4.320 -0.004 0.000 0.204 89 K C 1.798 178.395 176.600 -0.004 0.000 1.050 89 K CA 1.230 57.515 56.287 -0.003 0.000 0.942 89 K CB -0.328 32.168 32.500 -0.006 0.000 0.724 89 K HN 0.413 nan 8.250 nan 0.000 0.446 90 G N -0.080 108.718 108.800 -0.003 0.000 2.683 90 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.213 90 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.213 90 G C 0.431 175.332 174.900 0.001 0.000 1.142 90 G CA 0.005 45.103 45.100 -0.003 0.000 0.793 90 G HN 0.273 nan 8.290 nan 0.000 0.534 91 S N -1.123 114.579 115.700 0.004 0.000 2.722 91 S HA 0.520 4.988 4.470 -0.004 0.000 0.292 91 S C 0.710 175.316 174.600 0.009 0.000 1.135 91 S CA -0.599 57.606 58.200 0.008 0.000 1.003 91 S CB 2.037 65.243 63.200 0.011 0.000 1.067 91 S HN 0.087 nan 8.310 nan 0.000 0.546 92 K N 0.179 120.587 120.400 0.012 0.000 2.373 92 K HA 0.190 4.508 4.320 -0.004 0.000 0.200 92 K C -0.599 176.012 176.600 0.019 0.000 1.054 92 K CA -0.073 56.223 56.287 0.016 0.000 1.065 92 K CB 0.289 32.800 32.500 0.019 0.000 0.886 92 K HN 0.567 nan 8.250 nan 0.000 0.546 93 D N 1.113 121.523 120.400 0.017 0.000 2.317 93 D HA 0.065 4.703 4.640 -0.004 0.000 0.252 93 D C -2.011 174.300 176.300 0.019 0.000 1.174 93 D CA -2.323 51.687 54.000 0.018 0.000 0.866 93 D CB 1.671 42.480 40.800 0.016 0.000 1.127 93 D HN -0.134 nan 8.370 nan 0.000 0.467 94 P HA -0.075 nan 4.420 nan 0.000 0.223 94 P C 0.711 178.022 177.300 0.019 0.000 1.144 94 P CA 0.940 64.052 63.100 0.020 0.000 0.783 94 P CB 0.259 31.971 31.700 0.019 0.000 0.771 95 A N -0.474 122.357 122.820 0.018 0.000 1.968 95 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 95 A C 2.129 179.728 177.584 0.025 0.000 1.169 95 A CA 2.113 54.161 52.037 0.018 0.000 0.638 95 A CB -1.707 17.302 19.000 0.015 0.000 0.812 95 A HN 0.313 nan 8.150 nan 0.000 0.446 96 T N -3.256 111.315 114.554 0.028 0.000 3.023 96 T HA 0.123 4.470 4.350 -0.004 0.000 0.266 96 T C 1.761 176.486 174.700 0.042 0.000 1.093 96 T CA 1.161 63.283 62.100 0.037 0.000 1.129 96 T CB -0.347 68.538 68.868 0.029 0.000 0.899 96 T HN 0.337 nan 8.240 nan 0.000 0.491 97 G N 0.692 109.512 108.800 0.033 0.000 2.511 97 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.217 97 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.217 97 G C 1.583 176.506 174.900 0.038 0.000 1.133 97 G CA 0.440 45.560 45.100 0.033 0.000 0.792 97 G HN 0.502 nan 8.290 nan 0.000 0.539 98 Q N 0.456 120.276 119.800 0.033 0.000 2.354 98 Q HA 0.191 4.529 4.340 -0.004 0.000 0.203 98 Q C 2.218 178.237 176.000 0.031 0.000 0.933 98 Q CA 0.954 56.773 55.803 0.026 0.000 0.901 98 Q CB -0.161 28.585 28.738 0.014 0.000 1.007 98 Q HN 0.449 nan 8.270 nan 0.000 0.495 99 K N -0.826 119.605 120.400 0.052 0.000 2.148 99 K HA -0.010 4.308 4.320 -0.004 0.000 0.204 99 K C 1.659 178.370 176.600 0.186 0.000 1.050 99 K CA 1.065 57.400 56.287 0.080 0.000 0.942 99 K CB -0.105 32.467 32.500 0.119 0.000 0.724 99 K HN 0.248 nan 8.250 nan 0.000 0.446 100 A N 0.614 123.534 122.820 0.167 0.000 2.016 100 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 100 A C 1.929 179.597 177.584 0.140 0.000 1.162 100 A CA 0.725 52.872 52.037 0.183 0.000 0.662 100 A CB -0.262 18.797 19.000 0.098 0.000 0.812 100 A HN 0.270 nan 8.150 nan 0.000 0.450 101 L N -0.668 120.605 121.223 0.083 0.000 2.156 101 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 101 L C 1.801 178.695 176.870 0.040 0.000 1.095 101 L CA 0.990 55.862 54.840 0.054 0.000 0.770 101 L CB -0.278 41.800 42.059 0.032 0.000 0.914 101 L HN 0.280 nan 8.230 nan 0.000 0.439 102 D N -0.864 119.542 120.400 0.010 0.000 2.144 102 D HA -0.190 4.447 4.640 -0.004 0.000 0.200 102 D C 2.028 178.281 176.300 -0.078 0.000 0.978 102 D CA 1.408 55.368 54.000 -0.067 0.000 0.833 102 D CB -0.067 40.638 40.800 -0.158 0.000 0.961 102 D HN 0.319 nan 8.370 nan 0.000 0.470 103 Y N 0.697 120.998 120.300 0.003 0.000 2.200 103 Y HA -0.033 4.515 4.550 -0.002 0.000 0.290 103 Y C 2.467 178.368 175.900 0.003 0.000 1.137 103 Y CA 0.487 58.586 58.100 -0.002 0.000 1.163 103 Y CB -0.024 38.430 38.460 -0.009 0.000 0.988 103 Y HN -0.090 nan 8.280 nan 0.000 0.518 104 I N -0.701 119.966 120.570 0.162 0.000 2.394 104 I HA -0.298 3.869 4.170 -0.004 0.000 0.251 104 I C 2.498 178.657 176.117 0.070 0.000 1.136 104 I CA 0.967 62.325 61.300 0.095 0.000 1.425 104 I CB -0.397 37.643 38.000 0.066 0.000 1.079 104 I HN 0.192 nan 8.210 nan 0.000 0.425 105 A N 0.105 122.960 122.820 0.059 0.000 1.972 105 A HA -0.244 4.074 4.320 -0.004 0.000 0.219 105 A C 2.217 179.835 177.584 0.057 0.000 1.169 105 A CA 1.468 53.535 52.037 0.051 0.000 0.635 105 A CB -0.451 18.565 19.000 0.027 0.000 0.810 105 A HN 0.468 nan 8.150 nan 0.000 0.446 106 Q N -0.707 119.123 119.800 0.049 0.000 2.123 106 Q HA 0.038 4.376 4.340 -0.004 0.000 0.199 106 Q C 1.855 177.887 176.000 0.053 0.000 0.966 106 Q CA 1.220 57.049 55.803 0.044 0.000 0.845 106 Q CB -0.182 28.578 28.738 0.037 0.000 0.907 106 Q HN 0.749 nan 8.270 nan 0.000 0.439 107 I N 0.331 120.947 120.570 0.076 0.000 2.617 107 I HA -0.184 3.983 4.170 -0.004 0.000 0.256 107 I C 1.711 177.908 176.117 0.134 0.000 1.167 107 I CA 0.921 62.280 61.300 0.097 0.000 1.469 107 I CB -0.080 37.992 38.000 0.120 0.000 1.098 107 I HN 0.172 nan 8.210 nan 0.000 0.436 108 D N 1.150 121.608 120.400 0.097 0.000 2.144 108 D HA -0.209 4.429 4.640 -0.004 0.000 0.200 108 D C 2.196 178.627 176.300 0.219 0.000 0.978 108 D CA 1.202 55.268 54.000 0.111 0.000 0.833 108 D CB 0.149 41.024 40.800 0.126 0.000 0.961 108 D HN 0.053 nan 8.370 nan 0.000 0.470 109 K N -0.183 120.317 120.400 0.167 0.000 2.057 109 K HA -0.046 4.271 4.320 -0.004 0.000 0.206 109 K C 2.016 178.681 176.600 0.110 0.000 1.050 109 K CA 0.968 57.352 56.287 0.162 0.000 0.935 109 K CB -0.037 32.520 32.500 0.095 0.000 0.715 109 K HN 0.224 nan 8.250 nan 0.000 0.439 110 I N 0.199 120.779 120.570 0.016 0.000 2.546 110 I HA -0.204 3.964 4.170 -0.004 0.000 0.255 110 I C 1.984 178.088 176.117 -0.022 0.000 1.163 110 I CA 0.630 61.823 61.300 -0.178 0.000 1.457 110 I CB -0.181 37.594 38.000 -0.374 0.000 1.092 110 I HN 0.155 nan 8.210 nan 0.000 0.434 111 F N 0.982 120.886 119.950 -0.076 0.000 2.084 111 F HA -0.200 4.325 4.527 -0.004 0.000 0.296 111 F C 1.987 177.555 175.800 -0.387 0.000 1.111 111 F CA 1.600 59.404 58.000 -0.327 0.000 1.224 111 F CB -0.389 38.243 39.000 -0.612 0.000 0.991 111 F HN -0.035 nan 8.300 nan 0.000 0.471 112 W N 0.845 122.200 121.300 0.091 0.000 2.519 112 W HA -0.025 4.633 4.660 -0.003 0.000 0.266 112 W C 2.251 178.743 176.519 -0.045 0.000 1.253 112 W CA 0.795 58.142 57.345 0.003 0.000 1.274 112 W CB -0.382 29.135 29.460 0.095 0.000 1.114 112 W HN 0.071 nan 8.180 nan 0.000 0.596 113 E N -0.386 119.894 120.200 0.133 0.000 2.152 113 E HA -0.166 4.182 4.350 -0.004 0.000 0.192 113 E C 2.201 178.850 176.600 0.080 0.000 0.983 113 E CA 1.783 58.259 56.400 0.128 0.000 0.818 113 E CB -0.173 29.624 29.700 0.161 0.000 0.758 113 E HN 0.257 nan 8.360 nan 0.000 0.467 114 T N -1.164 113.360 114.554 -0.050 0.000 3.067 114 T HA 0.060 4.407 4.350 -0.004 0.000 0.261 114 T C 1.530 176.157 174.700 -0.121 0.000 1.110 114 T CA 0.224 62.246 62.100 -0.130 0.000 1.113 114 T CB 0.168 68.781 68.868 -0.425 0.000 0.917 114 T HN -0.123 nan 8.240 nan 0.000 0.499 115 K N 0.998 121.308 120.400 -0.150 0.000 2.426 115 K HA 0.235 4.553 4.320 -0.004 0.000 0.193 115 K C 1.668 178.295 176.600 0.045 0.000 1.028 115 K CA 0.327 56.571 56.287 -0.072 0.000 1.047 115 K CB 0.244 32.709 32.500 -0.059 0.000 0.821 115 K HN 0.455 nan 8.250 nan 0.000 0.513 116 K N 0.325 120.759 120.400 0.056 0.000 2.286 116 K HA 0.180 4.498 4.320 -0.004 0.000 0.203 116 K C 0.712 177.344 176.600 0.054 0.000 1.078 116 K CA 0.501 56.828 56.287 0.067 0.000 0.957 116 K CB 0.162 32.712 32.500 0.083 0.000 1.018 116 K HN 0.044 nan 8.250 nan 0.000 0.484 117 A N 0.000 122.856 122.820 0.059 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 117 A CA 0.000 52.075 52.037 0.064 0.000 0.836 117 A CB 0.000 19.048 19.000 0.080 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486