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 3f1f_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.741 176.600 0.235 0.000 0.988 11 K CA 0.000 56.393 56.287 0.177 0.000 0.838 11 K CB 0.000 32.537 32.500 0.061 0.000 1.064 12 F N 1.357 121.283 119.950 -0.041 0.000 2.696 12 F HA 0.197 4.724 4.527 0.000 0.000 0.296 12 F C 1.469 177.253 175.800 -0.025 0.000 1.181 12 F CA -0.767 57.210 58.000 -0.038 0.000 1.411 12 F CB -0.255 38.721 39.000 -0.038 0.000 1.014 12 F HN -0.059 nan 8.300 nan 0.000 0.512 13 R N 0.934 121.372 120.500 -0.103 0.000 2.097 13 R HA -0.173 4.167 4.340 0.000 0.000 0.236 13 R C 1.922 178.172 176.300 -0.084 0.000 1.135 13 R CA 2.031 58.034 56.100 -0.161 0.000 0.934 13 R CB -1.745 28.502 30.300 -0.089 0.000 0.846 13 R HN 0.365 nan 8.270 nan 0.000 0.431 14 V N 0.834 120.737 119.914 -0.018 0.000 2.233 14 V HA -0.341 3.779 4.120 0.000 0.000 0.252 14 V C 2.502 178.597 176.094 0.002 0.000 1.063 14 V CA 2.339 64.642 62.300 0.006 0.000 1.032 14 V CB -1.060 30.784 31.823 0.034 0.000 0.645 14 V HN 0.340 nan 8.190 nan 0.000 0.446 15 R N 0.701 121.215 120.500 0.023 0.000 2.105 15 R HA -0.148 4.192 4.340 0.000 0.000 0.239 15 R C 2.338 178.639 176.300 0.002 0.000 1.135 15 R CA 1.669 57.790 56.100 0.036 0.000 0.967 15 R CB -0.759 29.605 30.300 0.107 0.000 0.861 15 R HN 0.633 nan 8.270 nan 0.000 0.442 16 N N 0.988 119.651 118.700 -0.062 0.000 2.062 16 N HA -0.170 4.570 4.740 0.000 0.000 0.191 16 N C 1.834 177.311 175.510 -0.055 0.000 1.042 16 N CA 1.010 54.005 53.050 -0.093 0.000 0.845 16 N CB -0.325 38.040 38.487 -0.203 0.000 1.024 16 N HN 0.245 nan 8.380 nan 0.000 0.424 17 R N 1.189 121.657 120.500 -0.053 0.000 2.112 17 R HA -0.141 4.199 4.340 0.000 0.000 0.242 17 R C 2.000 178.293 176.300 -0.012 0.000 1.137 17 R CA 1.417 57.498 56.100 -0.031 0.000 0.944 17 R CB -0.283 30.003 30.300 -0.023 0.000 0.857 17 R HN 0.102 nan 8.270 nan 0.000 0.435 18 I N 1.503 122.072 120.570 -0.001 0.000 2.194 18 I HA -0.298 3.872 4.170 0.000 0.000 0.246 18 I C 2.121 178.244 176.117 0.010 0.000 1.093 18 I CA 1.699 63.007 61.300 0.013 0.000 1.355 18 I CB -1.162 36.850 38.000 0.020 0.000 1.046 18 I HN 0.249 nan 8.210 nan 0.000 0.413 19 K N 0.632 121.034 120.400 0.003 0.000 2.097 19 K HA -0.081 4.239 4.320 0.000 0.000 0.206 19 K C 1.776 178.377 176.600 0.001 0.000 1.049 19 K CA 0.959 57.249 56.287 0.005 0.000 0.933 19 K CB -0.134 32.368 32.500 0.003 0.000 0.717 19 K HN 0.347 nan 8.250 nan 0.000 0.442 20 R N 0.502 120.998 120.500 -0.005 0.000 2.363 20 R HA 0.058 4.398 4.340 0.000 0.000 0.236 20 R C 0.806 177.105 176.300 -0.001 0.000 0.966 20 R CA 0.541 56.637 56.100 -0.006 0.000 1.100 20 R CB 0.129 30.420 30.300 -0.014 0.000 1.125 20 R HN 0.155 nan 8.270 nan 0.000 0.514 21 T N -1.240 113.317 114.554 0.005 0.000 3.040 21 T HA 0.200 4.550 4.350 0.000 0.000 0.252 21 T C 1.312 176.019 174.700 0.012 0.000 1.064 21 T CA 0.885 62.991 62.100 0.009 0.000 1.110 21 T CB 0.715 69.593 68.868 0.016 0.000 0.921 21 T HN 0.537 nan 8.240 nan 0.000 0.480 22 G N 0.921 109.729 108.800 0.013 0.000 2.535 22 G HA2 0.067 4.027 3.960 0.000 0.000 0.095 22 G HA3 0.067 4.027 3.960 0.000 0.000 0.095 22 G C -0.531 174.379 174.900 0.017 0.000 2.409 22 G CA -0.750 44.358 45.100 0.014 0.000 1.254 22 G HN 0.311 nan 8.290 nan 0.000 0.367 23 R N -0.584 119.930 120.500 0.022 0.000 2.764 23 R HA 0.680 5.020 4.340 0.000 0.000 0.270 23 R C -0.654 175.665 176.300 0.032 0.000 1.014 23 R CA -0.764 55.351 56.100 0.024 0.000 0.904 23 R CB 1.675 31.988 30.300 0.022 0.000 1.236 23 R HN 0.791 nan 8.270 nan 0.000 0.466 24 L N 1.417 122.660 121.223 0.033 0.000 3.425 24 L HA -0.227 4.113 4.340 0.000 0.000 0.686 24 L C -0.069 176.830 176.870 0.048 0.000 1.147 24 L CA 0.377 55.242 54.840 0.041 0.000 1.187 24 L CB -1.140 40.947 42.059 0.047 0.000 1.670 24 L HN 0.639 nan 8.230 nan 0.000 0.874 25 R N 2.182 122.704 120.500 0.036 0.000 2.390 25 R HA 0.516 4.856 4.340 0.000 0.000 0.291 25 R C -0.126 176.188 176.300 0.024 0.000 1.070 25 R CA -0.666 55.450 56.100 0.026 0.000 1.014 25 R CB 1.034 31.342 30.300 0.014 0.000 1.007 25 R HN 0.472 nan 8.270 nan 0.000 0.466 26 L N 3.613 124.834 121.223 -0.003 0.000 2.426 26 L HA 0.242 4.582 4.340 0.000 0.000 0.255 26 L C -0.622 176.172 176.870 -0.126 0.000 1.080 26 L CA -0.075 54.759 54.840 -0.011 0.000 0.960 26 L CB 1.251 43.370 42.059 0.100 0.000 1.326 26 L HN 0.611 nan 8.230 nan 0.000 0.441 27 S N 2.211 117.889 115.700 -0.036 0.000 3.517 27 S HA 0.108 4.578 4.470 0.000 0.000 0.284 27 S C 0.274 174.908 174.600 0.057 0.000 1.260 27 S CA -0.421 57.772 58.200 -0.012 0.000 0.975 27 S CB -0.139 63.075 63.200 0.023 0.000 1.540 27 S HN 0.316 nan 8.310 nan 0.000 0.506 28 V N 5.147 125.057 119.914 -0.007 0.000 2.400 28 V HA 0.087 4.207 4.120 0.000 0.000 0.263 28 V C 0.049 176.281 176.094 0.229 0.000 1.026 28 V CA 0.023 62.381 62.300 0.096 0.000 1.077 28 V CB -1.020 30.830 31.823 0.046 0.000 1.054 28 V HN 0.659 nan 8.190 nan 0.000 0.477 29 F N 6.640 126.656 119.950 0.111 0.000 2.399 29 F HA 0.796 5.323 4.527 0.000 0.000 0.328 29 F C 0.347 176.178 175.800 0.051 0.000 1.084 29 F CA -0.913 57.148 58.000 0.101 0.000 1.053 29 F CB 1.135 40.115 39.000 -0.033 0.000 1.209 29 F HN 0.570 nan 8.300 nan 0.000 0.502 30 R N 3.544 123.259 120.500 -1.309 0.000 2.542 30 R HA 0.415 4.755 4.340 0.000 0.000 0.284 30 R C -1.681 174.047 176.300 -0.954 0.000 1.167 30 R CA -0.579 54.960 56.100 -0.935 0.000 1.000 30 R CB 0.981 30.804 30.300 -0.796 0.000 1.229 30 R HN 0.578 nan 8.270 nan 0.000 0.416 31 S N 1.909 117.287 115.700 -0.537 0.000 2.566 31 S HA 0.414 4.884 4.470 0.000 0.000 0.277 31 S C 0.787 175.344 174.600 -0.072 0.000 1.150 31 S CA -0.871 57.180 58.200 -0.248 0.000 1.032 31 S CB 0.335 63.434 63.200 -0.169 0.000 1.157 31 S HN 0.655 nan 8.310 nan 0.000 0.507 32 L N 0.788 122.025 121.223 0.023 0.000 2.492 32 L HA 0.268 4.608 4.340 0.000 0.000 0.223 32 L C 1.323 178.242 176.870 0.082 0.000 1.132 32 L CA 0.820 55.686 54.840 0.043 0.000 0.850 32 L CB 0.010 42.095 42.059 0.044 0.000 0.966 32 L HN 0.407 nan 8.230 nan 0.000 0.454 33 K N -0.968 119.554 120.400 0.205 0.000 2.817 33 K HA 0.232 4.552 4.320 0.000 0.000 0.183 33 K C -0.658 175.928 176.600 -0.024 0.000 1.145 33 K CA -0.029 56.309 56.287 0.084 0.000 1.114 33 K CB 0.468 32.991 32.500 0.039 0.000 0.767 33 K HN 0.220 nan 8.250 nan 0.000 0.453 34 H N -0.686 118.355 119.070 -0.048 0.000 2.855 34 H HA 0.534 5.090 4.556 0.000 0.000 0.363 34 H C -1.060 174.214 175.328 -0.090 0.000 1.185 34 H CA -1.102 54.922 56.048 -0.039 0.000 1.174 34 H CB 2.735 32.629 29.762 0.220 0.000 1.857 34 H HN -0.014 nan 8.280 nan 0.000 0.565 35 I N 1.042 121.581 120.570 -0.051 0.000 2.739 35 I HA 0.214 4.384 4.170 0.000 0.000 0.287 35 I C -2.010 174.057 176.117 -0.083 0.000 1.558 35 I CA -0.194 61.111 61.300 0.007 0.000 1.050 35 I CB 1.179 39.133 38.000 -0.077 0.000 1.432 35 I HN 0.424 nan 8.210 nan 0.000 0.432 36 Y N 4.796 125.138 120.300 0.071 0.000 2.818 36 Y HA 0.970 5.520 4.550 0.000 0.000 0.322 36 Y C -0.303 175.659 175.900 0.104 0.000 1.323 36 Y CA -1.163 57.005 58.100 0.115 0.000 1.090 36 Y CB 1.487 40.060 38.460 0.189 0.000 1.328 36 Y HN 0.729 nan 8.280 nan 0.000 0.482 37 A N 0.722 123.713 122.820 0.285 0.000 2.528 37 A HA 0.598 4.918 4.320 0.000 0.000 0.306 37 A C -1.965 175.702 177.584 0.138 0.000 1.042 37 A CA -0.775 51.370 52.037 0.180 0.000 0.950 37 A CB 0.627 19.718 19.000 0.151 0.000 1.374 37 A HN 0.572 nan 8.150 nan 0.000 0.387 38 Q N 1.720 121.583 119.800 0.105 0.000 2.257 38 Q HA 0.595 4.935 4.340 0.000 0.000 0.255 38 Q C -0.128 175.908 176.000 0.060 0.000 0.920 38 Q CA -0.302 55.545 55.803 0.074 0.000 0.927 38 Q CB 1.777 30.545 28.738 0.050 0.000 1.229 38 Q HN 0.624 nan 8.270 nan 0.000 0.433 39 I N 5.061 125.666 120.570 0.058 0.000 2.276 39 I HA 0.222 4.392 4.170 0.000 0.000 0.290 39 I C -0.056 176.084 176.117 0.039 0.000 1.109 39 I CA -0.310 61.021 61.300 0.052 0.000 1.229 39 I CB -0.825 37.209 38.000 0.057 0.000 1.452 39 I HN 0.631 nan 8.210 nan 0.000 0.497 40 I N 1.410 121.999 120.570 0.032 0.000 2.359 40 I HA 0.529 4.699 4.170 0.000 0.000 0.294 40 I C -0.493 175.637 176.117 0.022 0.000 0.987 40 I CA -0.573 60.741 61.300 0.023 0.000 1.225 40 I CB 1.934 39.944 38.000 0.016 0.000 1.366 40 I HN 0.236 nan 8.210 nan 0.000 0.466 41 D N 4.918 125.330 120.400 0.020 0.000 2.373 41 D HA 0.293 4.933 4.640 0.000 0.000 0.227 41 D C -0.216 176.093 176.300 0.014 0.000 1.091 41 D CA -0.093 53.918 54.000 0.018 0.000 0.840 41 D CB 1.276 42.086 40.800 0.018 0.000 1.060 41 D HN 0.571 nan 8.370 nan 0.000 0.502 42 D N 1.352 121.760 120.400 0.014 0.000 2.249 42 D HA 0.114 4.754 4.640 0.000 0.000 0.269 42 D C 1.097 177.403 176.300 0.010 0.000 1.220 42 D CA -0.078 53.929 54.000 0.012 0.000 1.016 42 D CB 0.259 41.067 40.800 0.013 0.000 1.133 42 D HN 0.635 nan 8.370 nan 0.000 0.533 43 E N -1.094 119.112 120.200 0.009 0.000 4.584 43 E HA -0.374 3.976 4.350 0.000 0.000 0.282 43 E C 0.920 177.524 176.600 0.007 0.000 0.747 43 E CA 1.756 58.161 56.400 0.008 0.000 1.563 43 E CB -0.442 29.262 29.700 0.008 0.000 1.779 43 E HN 0.490 nan 8.360 nan 0.000 0.408 44 K N -0.572 119.832 120.400 0.007 0.000 2.574 44 K HA 0.189 4.509 4.320 0.000 0.000 0.215 44 K C 0.868 177.471 176.600 0.005 0.000 1.485 44 K CA 1.063 57.353 56.287 0.006 0.000 1.006 44 K CB 0.707 33.211 32.500 0.006 0.000 1.254 44 K HN 0.614 nan 8.250 nan 0.000 0.580 45 G N 1.827 110.631 108.800 0.006 0.000 2.401 45 G HA2 -0.123 3.837 3.960 0.000 0.000 0.283 45 G HA3 -0.123 3.837 3.960 0.000 0.000 0.283 45 G C -0.611 174.291 174.900 0.003 0.000 1.117 45 G CA 0.157 45.259 45.100 0.004 0.000 1.051 45 G HN 0.204 nan 8.290 nan 0.000 0.510 46 V N 0.210 120.128 119.914 0.007 0.000 2.808 46 V HA 0.748 4.868 4.120 0.000 0.000 0.308 46 V C 0.464 176.565 176.094 0.012 0.000 1.099 46 V CA -0.350 61.955 62.300 0.008 0.000 0.920 46 V CB 2.268 34.096 31.823 0.009 0.000 1.014 46 V HN 0.537 nan 8.190 nan 0.000 0.425 47 T N 4.438 119.000 114.554 0.013 0.000 2.934 47 T HA 0.736 5.086 4.350 0.000 0.000 0.283 47 T C 0.047 174.760 174.700 0.022 0.000 1.005 47 T CA -0.269 61.842 62.100 0.019 0.000 1.041 47 T CB 1.959 70.839 68.868 0.020 0.000 1.042 47 T HN 0.326 nan 8.240 nan 0.000 0.505 48 L N 0.682 121.922 121.223 0.028 0.000 3.660 48 L HA 0.418 4.758 4.340 0.000 0.000 0.198 48 L C 0.298 177.188 176.870 0.033 0.000 1.268 48 L CA -0.183 54.674 54.840 0.028 0.000 1.618 48 L CB -0.591 41.485 42.059 0.028 0.000 1.863 48 L HN 0.367 nan 8.230 nan 0.000 0.860 49 V N 1.337 121.273 119.914 0.038 0.000 2.673 49 V HA 0.243 4.363 4.120 0.000 0.000 0.303 49 V C 0.374 176.499 176.094 0.053 0.000 1.046 49 V CA 0.655 62.981 62.300 0.043 0.000 1.126 49 V CB 0.638 32.488 31.823 0.046 0.000 0.934 49 V HN 0.673 nan 8.190 nan 0.000 0.487 50 S N 2.157 117.891 115.700 0.057 0.000 2.825 50 S HA 0.434 4.904 4.470 0.000 0.000 0.242 50 S C 0.181 174.830 174.600 0.081 0.000 0.980 50 S CA 0.119 58.363 58.200 0.074 0.000 1.107 50 S CB 0.518 63.760 63.200 0.070 0.000 1.172 50 S HN 1.118 nan 8.310 nan 0.000 0.483 51 A N 1.761 124.622 122.820 0.067 0.000 2.526 51 A HA 0.516 4.836 4.320 0.000 0.000 0.287 51 A C 0.846 178.458 177.584 0.047 0.000 1.232 51 A CA 0.044 52.109 52.037 0.048 0.000 0.900 51 A CB -0.487 18.535 19.000 0.037 0.000 1.077 51 A HN 0.538 nan 8.150 nan 0.000 0.535 52 S N 1.118 116.837 115.700 0.032 0.000 2.549 52 S HA 0.510 4.980 4.470 0.000 0.000 0.260 52 S C 1.442 175.942 174.600 -0.167 0.000 1.217 52 S CA 0.070 58.244 58.200 -0.044 0.000 1.001 52 S CB 0.967 64.171 63.200 0.007 0.000 1.059 52 S HN 1.039 nan 8.310 nan 0.000 0.537 53 S N -1.310 114.185 115.700 -0.341 0.000 4.567 53 S HA 0.230 4.699 4.470 0.000 0.000 0.167 53 S C 1.438 175.871 174.600 -0.278 0.000 1.007 53 S CA -0.269 57.757 58.200 -0.291 0.000 1.212 53 S CB -1.020 61.982 63.200 -0.330 0.000 1.741 53 S HN 0.391 nan 8.310 nan 0.000 0.689 54 L N 2.341 123.328 121.223 -0.393 0.000 2.079 54 L HA 0.034 4.374 4.340 0.000 0.000 0.210 54 L C 2.831 179.628 176.870 -0.121 0.000 1.081 54 L CA 2.130 56.787 54.840 -0.305 0.000 0.752 54 L CB -1.592 40.143 42.059 -0.540 0.000 0.896 54 L HN 0.634 nan 8.230 nan 0.000 0.433 55 A N -0.913 121.854 122.820 -0.089 0.000 2.067 55 A HA -0.095 4.225 4.320 0.000 0.000 0.217 55 A C 2.140 179.719 177.584 -0.008 0.000 1.156 55 A CA 0.625 52.681 52.037 0.033 0.000 0.683 55 A CB -0.193 18.904 19.000 0.162 0.000 0.808 55 A HN 0.278 nan 8.150 nan 0.000 0.455 56 L N -0.695 120.491 121.223 -0.063 0.000 1.960 56 L HA 0.043 4.383 4.340 0.000 0.000 0.209 56 L C 1.999 178.844 176.870 -0.041 0.000 1.090 56 L CA 2.833 57.646 54.840 -0.044 0.000 0.759 56 L CB -0.095 41.928 42.059 -0.060 0.000 0.892 56 L HN 0.491 nan 8.230 nan 0.000 0.436 57 K N -2.733 117.630 120.400 -0.063 0.000 2.026 57 K HA 0.036 4.356 4.320 0.000 0.000 0.125 57 K C 0.276 176.835 176.600 -0.067 0.000 2.119 57 K CA -0.016 56.239 56.287 -0.053 0.000 1.133 57 K CB -0.712 31.767 32.500 -0.035 0.000 2.262 57 K HN 0.156 nan 8.250 nan 0.000 0.449 58 L N 3.934 125.109 121.223 -0.080 0.000 2.453 58 L HA 0.029 4.369 4.340 0.000 0.000 0.283 58 L C 1.734 178.554 176.870 -0.083 0.000 1.284 58 L CA 0.919 55.712 54.840 -0.078 0.000 0.822 58 L CB -0.079 41.928 42.059 -0.086 0.000 1.081 58 L HN 0.298 nan 8.230 nan 0.000 0.562 59 K N 0.353 120.710 120.400 -0.071 0.000 2.412 59 K HA 0.402 4.722 4.320 0.000 0.000 0.245 59 K C 0.322 176.875 176.600 -0.079 0.000 1.054 59 K CA 0.297 56.546 56.287 -0.065 0.000 1.116 59 K CB -0.611 31.858 32.500 -0.051 0.000 1.437 59 K HN 0.674 nan 8.250 nan 0.000 0.542 60 G N 0.219 108.978 108.800 -0.068 0.000 2.460 60 G HA2 0.265 4.225 3.960 0.000 0.000 0.299 60 G HA3 0.265 4.225 3.960 0.000 0.000 0.299 60 G C -1.319 173.547 174.900 -0.057 0.000 1.592 60 G CA -0.519 44.538 45.100 -0.071 0.000 1.008 60 G HN 0.645 nan 8.290 nan 0.000 0.513 61 N N 1.755 120.419 118.700 -0.061 0.000 2.628 61 N HA 0.010 4.750 4.740 0.000 0.000 0.235 61 N C 1.396 176.874 175.510 -0.053 0.000 1.390 61 N CA -0.193 52.828 53.050 -0.049 0.000 1.380 61 N CB -0.135 38.327 38.487 -0.041 0.000 1.444 61 N HN 0.430 nan 8.380 nan 0.000 0.573 62 K N -1.377 118.985 120.400 -0.064 0.000 6.552 62 K HA -0.402 3.918 4.320 0.000 0.000 0.431 62 K C 1.536 178.098 176.600 -0.063 0.000 0.629 62 K CA 3.216 59.463 56.287 -0.067 0.000 1.394 62 K CB -1.845 30.623 32.500 -0.053 0.000 0.877 62 K HN 0.512 nan 8.250 nan 0.000 0.885 63 T N -0.450 114.073 114.554 -0.053 0.000 2.570 63 T HA -0.269 4.081 4.350 0.000 0.000 0.266 63 T C 1.772 176.439 174.700 -0.056 0.000 1.071 63 T CA 2.027 64.094 62.100 -0.055 0.000 1.172 63 T CB -0.554 68.286 68.868 -0.048 0.000 0.864 63 T HN 0.405 nan 8.240 nan 0.000 0.421 64 E N 0.804 120.974 120.200 -0.050 0.000 2.049 64 E HA -0.100 4.250 4.350 0.000 0.000 0.198 64 E C 2.428 178.996 176.600 -0.053 0.000 1.007 64 E CA 1.398 57.769 56.400 -0.048 0.000 0.809 64 E CB -0.837 28.837 29.700 -0.043 0.000 0.749 64 E HN 0.384 nan 8.360 nan 0.000 0.450 65 V N 1.077 120.954 119.914 -0.062 0.000 2.370 65 V HA -0.364 3.756 4.120 0.000 0.000 0.252 65 V C 2.159 178.212 176.094 -0.068 0.000 1.068 65 V CA 1.846 64.102 62.300 -0.073 0.000 1.061 65 V CB -1.071 30.695 31.823 -0.096 0.000 0.656 65 V HN 0.402 nan 8.190 nan 0.000 0.455 66 A N 0.783 123.564 122.820 -0.064 0.000 1.837 66 A HA -0.300 4.020 4.320 0.000 0.000 0.216 66 A C 2.262 179.821 177.584 -0.042 0.000 1.210 66 A CA 2.531 54.535 52.037 -0.054 0.000 0.632 66 A CB -0.727 18.238 19.000 -0.058 0.000 0.843 66 A HN 0.572 nan 8.150 nan 0.000 0.448 67 R N -0.691 119.782 120.500 -0.044 0.000 2.227 67 R HA -0.345 3.995 4.340 0.000 0.000 0.246 67 R C 2.310 178.594 176.300 -0.027 0.000 1.119 67 R CA 2.335 58.413 56.100 -0.036 0.000 0.930 67 R CB -0.925 29.352 30.300 -0.038 0.000 0.912 67 R HN 0.675 nan 8.270 nan 0.000 0.435 68 Q N 0.458 120.239 119.800 -0.031 0.000 2.002 68 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 68 Q C 2.245 178.231 176.000 -0.022 0.000 0.988 68 Q CA 1.674 57.461 55.803 -0.027 0.000 0.843 68 Q CB -0.529 28.190 28.738 -0.033 0.000 0.908 68 Q HN 0.295 nan 8.270 nan 0.000 0.420 69 V N 0.566 120.460 119.914 -0.032 0.000 2.660 69 V HA -0.228 3.892 4.120 0.000 0.000 0.257 69 V C 1.676 177.772 176.094 0.002 0.000 1.088 69 V CA 2.271 64.555 62.300 -0.028 0.000 1.106 69 V CB -0.832 30.958 31.823 -0.055 0.000 0.686 69 V HN 0.511 nan 8.190 nan 0.000 0.481 70 G N -0.213 108.591 108.800 0.007 0.000 2.404 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.213 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.213 70 G C 1.586 176.500 174.900 0.023 0.000 1.189 70 G CA 0.493 45.609 45.100 0.028 0.000 0.796 70 G HN 0.509 nan 8.290 nan 0.000 0.532 71 R N 0.782 121.287 120.500 0.008 0.000 2.293 71 R HA 0.103 4.443 4.340 0.000 0.000 0.219 71 R C 2.721 179.027 176.300 0.009 0.000 1.091 71 R CA 0.678 56.782 56.100 0.007 0.000 1.004 71 R CB -0.191 30.107 30.300 -0.002 0.000 0.865 71 R HN 0.364 nan 8.270 nan 0.000 0.469 72 A N 1.322 124.148 122.820 0.009 0.000 1.872 72 A HA -0.086 4.234 4.320 0.000 0.000 0.214 72 A C 2.109 179.706 177.584 0.021 0.000 1.187 72 A CA 0.867 52.910 52.037 0.010 0.000 0.614 72 A CB -0.354 18.648 19.000 0.002 0.000 0.826 72 A HN 0.154 nan 8.150 nan 0.000 0.442 73 L N -0.384 120.859 121.223 0.033 0.000 2.012 73 L HA -0.235 4.105 4.340 0.000 0.000 0.210 73 L C 3.101 179.994 176.870 0.037 0.000 1.073 73 L CA 1.210 56.077 54.840 0.044 0.000 0.748 73 L CB -0.734 41.363 42.059 0.064 0.000 0.891 73 L HN 0.425 nan 8.230 nan 0.000 0.431 74 A N -0.101 122.739 122.820 0.034 0.000 1.896 74 A HA -0.295 4.025 4.320 0.000 0.000 0.220 74 A C 2.241 179.838 177.584 0.022 0.000 1.206 74 A CA 2.170 54.223 52.037 0.028 0.000 0.647 74 A CB -0.614 18.399 19.000 0.021 0.000 0.828 74 A HN 0.458 nan 8.150 nan 0.000 0.455 75 E N 0.006 120.217 120.200 0.018 0.000 2.021 75 E HA -0.219 4.131 4.350 0.000 0.000 0.200 75 E C 1.919 178.530 176.600 0.018 0.000 1.015 75 E CA 1.701 58.110 56.400 0.015 0.000 0.824 75 E CB -0.462 29.245 29.700 0.011 0.000 0.762 75 E HN 0.726 nan 8.360 nan 0.000 0.454 76 K N 0.562 120.975 120.400 0.020 0.000 2.442 76 K HA -0.040 4.280 4.320 0.000 0.000 0.198 76 K C 1.975 178.590 176.600 0.025 0.000 1.044 76 K CA 0.780 57.080 56.287 0.022 0.000 0.948 76 K CB -0.037 32.478 32.500 0.025 0.000 0.762 76 K HN 0.055 nan 8.250 nan 0.000 0.472 77 A N 1.782 124.619 122.820 0.028 0.000 1.835 77 A HA -0.021 4.299 4.320 0.000 0.000 0.213 77 A C 2.014 179.613 177.584 0.024 0.000 1.210 77 A CA 0.671 52.726 52.037 0.030 0.000 0.605 77 A CB -0.581 18.441 19.000 0.036 0.000 0.860 77 A HN 0.148 nan 8.150 nan 0.000 0.447 78 L N -0.005 121.231 121.223 0.021 0.000 2.450 78 L HA -0.149 4.191 4.340 0.000 0.000 0.224 78 L C 2.648 179.528 176.870 0.015 0.000 1.149 78 L CA 0.578 55.428 54.840 0.018 0.000 0.816 78 L CB -0.444 41.625 42.059 0.015 0.000 0.932 78 L HN 0.484 nan 8.230 nan 0.000 0.449 79 A N -0.061 122.768 122.820 0.016 0.000 2.216 79 A HA 0.004 4.324 4.320 0.000 0.000 0.214 79 A C 1.755 179.347 177.584 0.014 0.000 1.160 79 A CA 0.997 53.042 52.037 0.014 0.000 0.725 79 A CB -0.244 18.765 19.000 0.015 0.000 0.784 79 A HN 0.548 nan 8.150 nan 0.000 0.472 80 L N -3.415 117.817 121.223 0.016 0.000 3.327 80 L HA 0.453 4.793 4.340 0.000 0.000 0.299 80 L C 0.866 177.745 176.870 0.016 0.000 1.201 80 L CA 0.061 54.911 54.840 0.016 0.000 1.059 80 L CB -0.278 41.791 42.059 0.018 0.000 1.488 80 L HN 0.324 nan 8.230 nan 0.000 0.609 81 G N 2.432 111.242 108.800 0.016 0.000 3.313 81 G HA2 -0.065 3.895 3.960 0.000 0.000 0.563 81 G HA3 -0.065 3.895 3.960 0.000 0.000 0.563 81 G C -0.888 174.024 174.900 0.019 0.000 1.037 81 G CA -0.474 44.635 45.100 0.016 0.000 0.848 81 G HN 0.048 nan 8.290 nan 0.000 0.416 82 I N 1.188 121.771 120.570 0.021 0.000 3.102 82 I HA 0.635 4.805 4.170 0.000 0.000 0.310 82 I C 0.539 176.672 176.117 0.027 0.000 1.246 82 I CA -0.854 60.462 61.300 0.026 0.000 0.979 82 I CB 2.035 40.054 38.000 0.031 0.000 1.267 82 I HN 0.650 nan 8.210 nan 0.000 0.451 83 K N 1.093 121.511 120.400 0.031 0.000 2.350 83 K HA 0.037 4.357 4.320 0.000 0.000 0.160 83 K C 0.031 176.653 176.600 0.038 0.000 1.946 83 K CA -0.035 56.271 56.287 0.031 0.000 1.138 83 K CB 0.801 33.315 32.500 0.024 0.000 1.916 83 K HN 0.608 nan 8.250 nan 0.000 0.522 84 Q N 2.067 121.892 119.800 0.040 0.000 2.263 84 Q HA 0.067 4.407 4.340 0.000 0.000 0.270 84 Q C 0.503 176.543 176.000 0.067 0.000 1.104 84 Q CA 0.143 55.974 55.803 0.047 0.000 0.909 84 Q CB 1.047 29.811 28.738 0.042 0.000 1.214 84 Q HN 0.102 nan 8.270 nan 0.000 0.400 85 V N 3.360 123.317 119.914 0.072 0.000 3.444 85 V HA -0.050 4.070 4.120 0.000 0.000 0.271 85 V C 0.988 177.177 176.094 0.157 0.000 1.188 85 V CA 0.639 63.001 62.300 0.103 0.000 1.168 85 V CB -1.632 30.235 31.823 0.073 0.000 0.810 85 V HN 0.894 nan 8.190 nan 0.000 0.500 86 A N 0.967 123.860 122.820 0.121 0.000 2.470 86 A HA -0.105 4.215 4.320 0.000 0.000 0.290 86 A C -0.102 177.591 177.584 0.181 0.000 1.120 86 A CA 0.459 52.571 52.037 0.126 0.000 1.013 86 A CB -1.141 17.905 19.000 0.078 0.000 0.914 86 A HN 0.429 nan 8.150 nan 0.000 0.525 87 F N 3.412 123.397 119.950 0.058 0.000 2.350 87 F HA 0.227 4.754 4.527 0.000 0.000 0.365 87 F C 0.569 176.426 175.800 0.095 0.000 1.122 87 F CA -1.209 56.842 58.000 0.085 0.000 1.139 87 F CB 0.785 39.847 39.000 0.104 0.000 1.220 87 F HN 0.597 nan 8.300 nan 0.000 0.499 88 D N 6.460 126.657 120.400 -0.338 0.000 2.541 88 D HA -0.068 4.572 4.640 0.000 0.000 0.231 88 D C 0.659 176.670 176.300 -0.481 0.000 1.163 88 D CA -0.001 53.833 54.000 -0.277 0.000 1.077 88 D CB -0.026 40.677 40.800 -0.162 0.000 1.110 88 D HN 0.566 nan 8.370 nan 0.000 0.499 89 R N 2.673 123.010 120.500 -0.271 0.000 4.510 89 R HA 0.123 4.463 4.340 0.000 0.000 0.170 89 R C 0.729 177.081 176.300 0.086 0.000 1.906 89 R CA -0.256 55.856 56.100 0.021 0.000 1.492 89 R CB -0.749 29.792 30.300 0.402 0.000 1.383 89 R HN 0.354 nan 8.270 nan 0.000 0.823 90 G N 2.743 111.572 108.800 0.049 0.000 2.777 90 G HA2 -0.131 3.829 3.960 0.000 0.000 0.286 90 G HA3 -0.131 3.829 3.960 0.000 0.000 0.286 90 G C -1.335 173.515 174.900 -0.083 0.000 1.283 90 G CA -0.945 44.174 45.100 0.032 0.000 1.060 90 G HN 0.336 nan 8.290 nan 0.000 0.641 91 P HA -0.186 nan 4.420 nan 0.000 0.225 91 P C -0.072 177.013 177.300 -0.359 0.000 1.155 91 P CA 1.337 64.200 63.100 -0.396 0.000 0.863 91 P CB -0.251 31.074 31.700 -0.625 0.000 0.774 92 Y N -0.828 119.518 120.300 0.076 0.000 2.319 92 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 92 Y C 1.379 177.351 175.900 0.121 0.000 1.133 92 Y CA -1.173 56.974 58.100 0.078 0.000 1.265 92 Y CB 0.098 38.597 38.460 0.065 0.000 1.218 92 Y HN -0.262 nan 8.280 nan 0.000 0.508 93 K N 2.303 122.850 120.400 0.244 0.000 2.414 93 K HA -0.047 4.273 4.320 0.000 0.000 0.272 93 K C -0.846 175.943 176.600 0.314 0.000 0.993 93 K CA -0.382 56.048 56.287 0.237 0.000 0.964 93 K CB 0.260 32.861 32.500 0.167 0.000 0.925 93 K HN 0.817 nan 8.250 nan 0.000 0.487 94 Y N 3.997 124.419 120.300 0.204 0.000 2.683 94 Y HA -0.032 4.518 4.550 0.000 0.000 0.355 94 Y C 0.309 176.323 175.900 0.190 0.000 1.199 94 Y CA 0.936 59.152 58.100 0.193 0.000 1.654 94 Y CB -0.155 38.390 38.460 0.141 0.000 1.361 94 Y HN 0.827 nan 8.280 nan 0.000 0.493 95 H N 1.736 120.750 119.070 -0.093 0.000 4.628 95 H HA 0.369 4.925 4.556 0.000 0.000 0.104 95 H C 1.338 176.581 175.328 -0.141 0.000 1.244 95 H CA 0.667 56.671 56.048 -0.073 0.000 0.821 95 H CB 0.165 29.935 29.762 0.013 0.000 1.330 95 H HN 0.528 nan 8.280 nan 0.000 0.172 96 G N 0.124 108.940 108.800 0.027 0.000 2.756 96 G HA2 0.085 4.045 3.960 0.000 0.000 0.203 96 G HA3 0.085 4.045 3.960 0.000 0.000 0.203 96 G C 0.861 175.704 174.900 -0.094 0.000 2.015 96 G CA 0.033 45.097 45.100 -0.061 0.000 0.835 96 G HN 0.314 nan 8.290 nan 0.000 0.648 97 R N 0.306 120.775 120.500 -0.052 0.000 2.127 97 R HA -0.067 4.273 4.340 0.000 0.000 0.238 97 R C 2.571 178.825 176.300 -0.078 0.000 1.134 97 R CA 1.511 57.565 56.100 -0.077 0.000 0.975 97 R CB -0.661 29.587 30.300 -0.087 0.000 0.865 97 R HN 0.362 nan 8.270 nan 0.000 0.447 98 V N -0.196 119.678 119.914 -0.066 0.000 2.307 98 V HA -0.205 3.915 4.120 0.000 0.000 0.245 98 V C 2.325 178.389 176.094 -0.050 0.000 1.045 98 V CA 1.729 64.036 62.300 0.012 0.000 1.024 98 V CB -0.713 31.167 31.823 0.096 0.000 0.651 98 V HN 0.192 nan 8.190 nan 0.000 0.449 99 K N 1.317 121.539 120.400 -0.296 0.000 1.985 99 K HA -0.146 4.174 4.320 0.000 0.000 0.210 99 K C 2.301 178.693 176.600 -0.347 0.000 1.047 99 K CA 1.869 57.762 56.287 -0.658 0.000 0.932 99 K CB -0.677 31.337 32.500 -0.810 0.000 0.716 99 K HN 0.469 nan 8.250 nan 0.000 0.439 100 A N 2.181 124.865 122.820 -0.227 0.000 1.948 100 A HA -0.193 4.127 4.320 0.000 0.000 0.220 100 A C 2.114 179.645 177.584 -0.089 0.000 1.177 100 A CA 1.520 53.472 52.037 -0.141 0.000 0.636 100 A CB -0.814 18.119 19.000 -0.111 0.000 0.815 100 A HN 0.500 nan 8.150 nan 0.000 0.449 101 L N -0.531 120.659 121.223 -0.055 0.000 2.042 101 L HA -0.198 4.142 4.340 0.000 0.000 0.210 101 L C 2.587 179.473 176.870 0.027 0.000 1.076 101 L CA 2.629 57.479 54.840 0.017 0.000 0.749 101 L CB -1.327 40.788 42.059 0.093 0.000 0.893 101 L HN 0.426 nan 8.230 nan 0.000 0.432 102 A N -0.232 122.558 122.820 -0.050 0.000 1.854 102 A HA -0.237 4.083 4.320 0.000 0.000 0.214 102 A C 2.125 179.652 177.584 -0.095 0.000 1.192 102 A CA 1.308 53.259 52.037 -0.143 0.000 0.611 102 A CB -0.739 17.980 19.000 -0.469 0.000 0.832 102 A HN 0.604 nan 8.150 nan 0.000 0.442 103 E N -0.331 119.804 120.200 -0.109 0.000 2.196 103 E HA -0.291 4.059 4.350 0.000 0.000 0.222 103 E C 1.867 178.441 176.600 -0.044 0.000 1.072 103 E CA 2.082 58.438 56.400 -0.073 0.000 0.902 103 E CB -0.633 29.017 29.700 -0.084 0.000 0.780 103 E HN 0.489 nan 8.360 nan 0.000 0.467 104 G N -0.062 108.716 108.800 -0.036 0.000 2.453 104 G HA2 0.043 4.003 3.960 0.000 0.000 0.215 104 G HA3 0.043 4.003 3.960 0.000 0.000 0.215 104 G C 1.672 176.570 174.900 -0.003 0.000 1.147 104 G CA 0.718 45.807 45.100 -0.019 0.000 0.802 104 G HN 0.452 nan 8.290 nan 0.000 0.535 105 A N 1.011 123.836 122.820 0.008 0.000 2.076 105 A HA -0.054 4.266 4.320 0.000 0.000 0.220 105 A C 2.392 179.990 177.584 0.024 0.000 1.160 105 A CA 1.567 53.624 52.037 0.034 0.000 0.653 105 A CB -0.243 18.802 19.000 0.076 0.000 0.801 105 A HN 0.437 nan 8.150 nan 0.000 0.455 106 R N -1.372 119.129 120.500 0.002 0.000 2.175 106 R HA 0.105 4.445 4.340 0.000 0.000 0.202 106 R C 1.712 178.011 176.300 -0.001 0.000 1.018 106 R CA 0.310 56.410 56.100 0.000 0.000 1.029 106 R CB -0.232 30.059 30.300 -0.015 0.000 0.959 106 R HN 0.379 nan 8.270 nan 0.000 0.480 107 E N 1.353 121.549 120.200 -0.006 0.000 2.065 107 E HA -0.120 4.230 4.350 0.000 0.000 0.201 107 E C 1.175 177.775 176.600 -0.001 0.000 1.016 107 E CA 1.597 57.993 56.400 -0.006 0.000 0.818 107 E CB -0.326 29.368 29.700 -0.010 0.000 0.749 107 E HN 0.328 nan 8.360 nan 0.000 0.453 108 G N 0.000 108.802 108.800 0.003 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.103 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925