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 2xtg_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 0.000 176.613 176.600 0.021 0.000 0.988 11 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 11 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 12 F N 1.412 121.356 119.950 -0.010 0.000 2.765 12 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 12 F C 1.718 177.514 175.800 -0.007 0.000 1.111 12 F CA -0.008 57.991 58.000 -0.003 0.000 1.359 12 F CB -0.552 38.450 39.000 0.003 0.000 1.097 12 F HN 0.904 nan 8.300 nan 0.000 0.577 13 R N 0.177 120.858 120.500 0.302 0.000 2.716 13 R HA -0.432 3.908 4.340 0.000 0.000 0.298 13 R C 1.244 177.713 176.300 0.283 0.000 0.805 13 R CA 2.826 59.053 56.100 0.212 0.000 0.207 13 R CB -2.016 28.346 30.300 0.103 0.000 0.581 13 R HN 0.232 nan 8.270 nan 0.000 0.227 14 V N -1.418 118.606 119.914 0.184 0.000 0.524 14 V HA -0.447 3.673 4.120 0.000 0.000 0.092 14 V C 0.991 177.113 176.094 0.046 0.000 2.204 14 V CA 2.631 64.981 62.300 0.084 0.000 3.556 14 V CB -1.241 30.586 31.823 0.008 0.000 0.846 14 V HN 0.679 nan 8.190 nan 0.000 0.884 15 R N 1.110 121.641 120.500 0.052 0.000 2.828 15 R HA -0.269 4.071 4.340 0.000 0.000 0.233 15 R C 0.699 176.990 176.300 -0.016 0.000 0.821 15 R CA 0.897 57.004 56.100 0.011 0.000 0.563 15 R CB -1.319 28.992 30.300 0.018 0.000 1.117 15 R HN 1.034 nan 8.270 nan 0.000 0.508 16 N N -1.061 117.609 118.700 -0.049 0.000 2.250 16 N HA -0.050 4.690 4.740 0.000 0.000 0.190 16 N C 1.001 176.453 175.510 -0.096 0.000 1.116 16 N CA -0.079 52.930 53.050 -0.067 0.000 0.881 16 N CB 0.155 38.581 38.487 -0.101 0.000 1.006 16 N HN 0.437 nan 8.380 nan 0.000 0.491 17 R N 0.515 120.954 120.500 -0.103 0.000 2.339 17 R HA 0.199 4.539 4.340 0.000 0.000 0.199 17 R C 0.675 176.936 176.300 -0.065 0.000 1.018 17 R CA 0.599 56.636 56.100 -0.104 0.000 1.036 17 R CB -0.633 29.602 30.300 -0.108 0.000 0.899 17 R HN 0.294 nan 8.270 nan 0.000 0.473 18 I N 0.971 121.513 120.570 -0.048 0.000 3.684 18 I HA -0.019 4.151 4.170 0.000 0.000 0.304 18 I C 1.703 177.803 176.117 -0.028 0.000 1.278 18 I CA 0.547 61.828 61.300 -0.031 0.000 1.272 18 I CB 0.003 37.990 38.000 -0.021 0.000 1.029 18 I HN 0.099 nan 8.210 nan 0.000 0.458 19 K N 1.667 122.044 120.400 -0.037 0.000 2.504 19 K HA 0.093 4.413 4.320 0.000 0.000 0.199 19 K C 0.075 176.659 176.600 -0.027 0.000 1.028 19 K CA -0.139 56.130 56.287 -0.029 0.000 1.164 19 K CB 0.259 32.739 32.500 -0.034 0.000 0.877 19 K HN 0.036 nan 8.250 nan 0.000 0.508 20 R N 0.854 121.337 120.500 -0.029 0.000 2.198 20 R HA 0.206 4.546 4.340 0.000 0.000 0.339 20 R C -0.936 175.355 176.300 -0.015 0.000 1.020 20 R CA -0.157 55.929 56.100 -0.024 0.000 0.864 20 R CB 1.358 31.639 30.300 -0.031 0.000 1.105 20 R HN -0.064 nan 8.270 nan 0.000 0.463 21 T N 0.384 114.933 114.554 -0.009 0.000 3.348 21 T HA 0.455 4.805 4.350 0.000 0.000 0.328 21 T C 0.218 174.917 174.700 -0.002 0.000 0.913 21 T CA -0.445 61.652 62.100 -0.006 0.000 1.043 21 T CB 1.411 70.276 68.868 -0.005 0.000 1.021 21 T HN 0.725 nan 8.240 nan 0.000 0.461 22 G N 3.229 112.028 108.800 -0.001 0.000 2.334 22 G HA2 0.018 3.978 3.960 0.000 0.000 0.222 22 G HA3 0.018 3.978 3.960 0.000 0.000 0.222 22 G C 0.092 174.994 174.900 0.004 0.000 1.077 22 G CA -0.651 44.450 45.100 0.003 0.000 0.861 22 G HN 0.724 nan 8.290 nan 0.000 0.508 23 R N -1.580 118.921 120.500 0.001 0.000 3.514 23 R HA -0.177 4.163 4.340 0.000 0.000 0.604 23 R C 0.589 176.892 176.300 0.005 0.000 0.241 23 R CA 0.684 56.785 56.100 0.002 0.000 1.862 23 R CB -0.789 29.513 30.300 0.004 0.000 0.904 23 R HN 1.056 nan 8.270 nan 0.000 0.608 24 L N 0.331 121.558 121.223 0.006 0.000 3.592 24 L HA -0.221 4.119 4.340 0.000 0.000 0.633 24 L C 0.968 177.845 176.870 0.012 0.000 1.071 24 L CA 1.358 56.204 54.840 0.011 0.000 1.090 24 L CB -1.096 40.974 42.059 0.018 0.000 1.328 24 L HN 0.682 nan 8.230 nan 0.000 0.786 25 R N 2.962 123.463 120.500 0.001 0.000 2.652 25 R HA 0.656 4.996 4.340 0.000 0.000 0.271 25 R C 0.224 176.521 176.300 -0.005 0.000 1.129 25 R CA -0.529 55.563 56.100 -0.012 0.000 1.200 25 R CB 0.750 31.032 30.300 -0.030 0.000 1.146 25 R HN 0.511 nan 8.270 nan 0.000 0.581 26 L N 2.120 123.320 121.223 -0.037 0.000 2.422 26 L HA 0.248 4.588 4.340 0.000 0.000 0.263 26 L C -1.188 175.594 176.870 -0.146 0.000 1.372 26 L CA -0.249 54.576 54.840 -0.025 0.000 0.857 26 L CB 1.197 43.291 42.059 0.059 0.000 1.024 26 L HN 0.710 nan 8.230 nan 0.000 0.507 27 S N 0.303 115.937 115.700 -0.110 0.000 2.617 27 S HA 0.656 5.126 4.470 0.000 0.000 0.255 27 S C -0.012 174.547 174.600 -0.068 0.000 1.318 27 S CA -0.203 57.920 58.200 -0.128 0.000 0.978 27 S CB 1.563 64.728 63.200 -0.057 0.000 0.961 27 S HN 0.422 nan 8.310 nan 0.000 0.582 28 V N 0.150 120.056 119.914 -0.012 0.000 3.130 28 V HA 0.689 4.809 4.120 0.000 0.000 0.308 28 V C -1.727 174.518 176.094 0.253 0.000 1.413 28 V CA -0.774 61.599 62.300 0.121 0.000 1.053 28 V CB 1.942 33.820 31.823 0.090 0.000 1.075 28 V HN 0.729 nan 8.190 nan 0.000 0.465 29 F N 2.174 122.182 119.950 0.096 0.000 3.572 29 F HA 0.471 4.998 4.527 0.000 0.000 0.375 29 F C -0.737 175.133 175.800 0.117 0.000 1.152 29 F CA -1.012 57.026 58.000 0.063 0.000 1.445 29 F CB 0.798 39.783 39.000 -0.025 0.000 1.917 29 F HN 0.529 nan 8.300 nan 0.000 0.797 30 R N 3.647 124.291 120.500 0.240 0.000 2.612 30 R HA 0.366 4.706 4.340 0.000 0.000 0.273 30 R C -0.094 176.069 176.300 -0.228 0.000 1.376 30 R CA 0.306 56.422 56.100 0.028 0.000 1.171 30 R CB 0.047 30.406 30.300 0.099 0.000 1.151 30 R HN 0.481 nan 8.270 nan 0.000 0.560 31 S N 3.261 118.668 115.700 -0.489 0.000 2.562 31 S HA 0.048 4.518 4.470 0.000 0.000 0.281 31 S C 1.505 175.983 174.600 -0.203 0.000 1.333 31 S CA -0.549 57.317 58.200 -0.557 0.000 1.052 31 S CB 0.415 63.334 63.200 -0.470 0.000 0.884 31 S HN 0.679 nan 8.310 nan 0.000 0.506 32 L N 3.840 124.976 121.223 -0.145 0.000 2.051 32 L HA -0.172 4.168 4.340 0.000 0.000 0.214 32 L C 2.583 179.415 176.870 -0.063 0.000 1.076 32 L CA 1.922 56.722 54.840 -0.067 0.000 0.758 32 L CB -0.516 41.514 42.059 -0.047 0.000 0.890 32 L HN 0.722 nan 8.230 nan 0.000 0.433 33 K N -1.354 118.976 120.400 -0.116 0.000 2.054 33 K HA 0.029 4.349 4.320 0.000 0.000 0.207 33 K C 0.982 177.600 176.600 0.030 0.000 1.031 33 K CA 0.476 56.698 56.287 -0.108 0.000 0.952 33 K CB 0.096 32.428 32.500 -0.280 0.000 0.775 33 K HN 0.323 nan 8.250 nan 0.000 0.447 34 H N -1.246 117.834 119.070 0.017 0.000 3.209 34 H HA 0.478 5.034 4.556 0.000 0.000 0.225 34 H C -0.621 174.732 175.328 0.042 0.000 1.599 34 H CA -0.968 55.093 56.048 0.022 0.000 1.691 34 H CB 1.479 31.254 29.762 0.022 0.000 1.473 34 H HN 0.069 nan 8.280 nan 0.000 0.981 35 I N 0.606 121.302 120.570 0.210 0.000 2.685 35 I HA 0.166 4.336 4.170 0.000 0.000 0.289 35 I C -1.797 174.423 176.117 0.171 0.000 1.292 35 I CA -0.407 61.011 61.300 0.197 0.000 1.050 35 I CB 1.032 39.085 38.000 0.088 0.000 1.301 35 I HN 0.455 nan 8.210 nan 0.000 0.425 36 Y N 5.586 125.914 120.300 0.046 0.000 2.730 36 Y HA 0.942 5.492 4.550 0.000 0.000 0.325 36 Y C 0.286 176.264 175.900 0.130 0.000 1.132 36 Y CA -0.683 57.483 58.100 0.110 0.000 1.206 36 Y CB 1.719 40.292 38.460 0.188 0.000 1.390 36 Y HN 0.694 nan 8.280 nan 0.000 0.555 37 A N 0.616 123.609 122.820 0.288 0.000 2.448 37 A HA 0.484 4.804 4.320 0.000 0.000 0.288 37 A C -1.455 176.208 177.584 0.131 0.000 0.931 37 A CA -0.902 51.245 52.037 0.184 0.000 0.739 37 A CB 0.178 19.276 19.000 0.162 0.000 1.037 37 A HN 0.678 nan 8.150 nan 0.000 0.361 38 Q N 0.142 119.999 119.800 0.096 0.000 3.353 38 Q HA 0.830 5.170 4.340 0.000 0.000 0.302 38 Q C -0.912 175.119 176.000 0.052 0.000 0.991 38 Q CA -0.956 54.891 55.803 0.072 0.000 0.827 38 Q CB 1.872 30.651 28.738 0.067 0.000 1.694 38 Q HN 0.722 nan 8.270 nan 0.000 0.458 39 I N 1.537 122.131 120.570 0.041 0.000 2.599 39 I HA 0.409 4.579 4.170 0.000 0.000 0.285 39 I C -1.277 174.853 176.117 0.022 0.000 1.168 39 I CA -0.134 61.185 61.300 0.032 0.000 1.060 39 I CB 1.255 39.278 38.000 0.038 0.000 1.249 39 I HN 0.440 nan 8.210 nan 0.000 0.442 40 I N 4.083 124.661 120.570 0.013 0.000 3.002 40 I HA 0.471 4.641 4.170 0.000 0.000 0.310 40 I C -1.176 174.943 176.117 0.003 0.000 1.087 40 I CA -0.583 60.721 61.300 0.007 0.000 1.017 40 I CB 2.765 40.766 38.000 0.001 0.000 1.226 40 I HN 0.489 nan 8.210 nan 0.000 0.443 41 D N 1.919 122.320 120.400 0.002 0.000 2.616 41 D HA 0.304 4.944 4.640 0.000 0.000 0.238 41 D C -1.232 175.067 176.300 -0.002 0.000 1.354 41 D CA -0.369 53.632 54.000 0.001 0.000 0.970 41 D CB 1.311 42.114 40.800 0.004 0.000 1.369 41 D HN 0.357 nan 8.370 nan 0.000 0.585 42 D N 2.065 122.462 120.400 -0.005 0.000 2.384 42 D HA 0.251 4.891 4.640 0.000 0.000 0.244 42 D C 0.478 176.775 176.300 -0.004 0.000 1.251 42 D CA 0.140 54.137 54.000 -0.006 0.000 0.961 42 D CB 0.471 41.266 40.800 -0.009 0.000 1.116 42 D HN 0.560 nan 8.370 nan 0.000 0.484 43 E N -1.531 118.666 120.200 -0.005 0.000 4.071 43 E HA -0.251 4.099 4.350 0.000 0.000 0.355 43 E C 0.585 177.184 176.600 -0.002 0.000 0.653 43 E CA 0.852 57.250 56.400 -0.004 0.000 1.298 43 E CB -0.463 29.235 29.700 -0.003 0.000 1.712 43 E HN 0.262 nan 8.360 nan 0.000 0.416 44 K N -1.121 119.278 120.400 -0.002 0.000 2.598 44 K HA 0.133 4.453 4.320 0.000 0.000 0.214 44 K C 0.712 177.312 176.600 -0.000 0.000 1.575 44 K CA 0.732 57.019 56.287 -0.000 0.000 1.042 44 K CB 0.992 33.492 32.500 0.001 0.000 1.338 44 K HN 0.208 nan 8.250 nan 0.000 0.590 45 G N 3.001 111.800 108.800 -0.002 0.000 2.306 45 G HA2 -0.216 3.744 3.960 0.000 0.000 0.274 45 G HA3 -0.216 3.744 3.960 0.000 0.000 0.274 45 G C -0.020 174.880 174.900 0.001 0.000 0.890 45 G CA 0.721 45.820 45.100 -0.002 0.000 1.298 45 G HN 0.032 nan 8.290 nan 0.000 0.445 46 V N 0.153 120.070 119.914 0.004 0.000 3.074 46 V HA 0.697 4.817 4.120 0.000 0.000 0.314 46 V C 0.549 176.649 176.094 0.011 0.000 1.117 46 V CA -0.795 61.510 62.300 0.007 0.000 1.014 46 V CB 2.312 34.139 31.823 0.008 0.000 1.057 46 V HN 0.358 nan 8.190 nan 0.000 0.438 47 T N 2.621 117.184 114.554 0.015 0.000 2.728 47 T HA 0.397 4.747 4.350 0.000 0.000 0.296 47 T C 0.562 175.274 174.700 0.021 0.000 0.940 47 T CA -0.069 62.044 62.100 0.021 0.000 1.013 47 T CB 0.907 69.791 68.868 0.028 0.000 0.912 47 T HN 0.389 nan 8.240 nan 0.000 0.484 48 L N 4.371 125.607 121.223 0.021 0.000 2.354 48 L HA 0.299 4.639 4.340 0.000 0.000 0.212 48 L C 0.560 177.443 176.870 0.021 0.000 1.091 48 L CA 0.717 55.568 54.840 0.019 0.000 0.828 48 L CB 0.128 42.198 42.059 0.018 0.000 0.973 48 L HN 0.430 nan 8.230 nan 0.000 0.461 49 V N -2.614 117.316 119.914 0.027 0.000 3.103 49 V HA 0.846 4.966 4.120 0.000 0.000 0.311 49 V C -0.980 175.135 176.094 0.035 0.000 1.322 49 V CA -0.524 61.793 62.300 0.028 0.000 1.063 49 V CB 2.097 33.938 31.823 0.030 0.000 1.090 49 V HN 0.103 nan 8.190 nan 0.000 0.462 50 S N -0.719 115.001 115.700 0.034 0.000 2.580 50 S HA 0.875 5.345 4.470 0.000 0.000 0.281 50 S C -1.032 173.583 174.600 0.024 0.000 1.129 50 S CA -0.148 58.075 58.200 0.040 0.000 0.862 50 S CB 1.479 64.705 63.200 0.043 0.000 1.090 50 S HN 2.347 nan 8.310 nan 0.000 0.451 51 A N 1.391 124.223 122.820 0.021 0.000 2.511 51 A HA 0.783 5.103 4.320 0.000 0.000 0.292 51 A C -0.330 177.222 177.584 -0.053 0.000 1.045 51 A CA -0.526 51.501 52.037 -0.015 0.000 0.870 51 A CB 0.897 19.896 19.000 -0.000 0.000 1.361 51 A HN 0.955 nan 8.150 nan 0.000 0.396 52 S N 0.238 115.851 115.700 -0.144 0.000 2.702 52 S HA 0.815 5.285 4.470 0.000 0.000 0.272 52 S C 1.082 175.522 174.600 -0.267 0.000 1.068 52 S CA 0.216 58.228 58.200 -0.314 0.000 0.964 52 S CB 1.203 64.032 63.200 -0.618 0.000 1.307 52 S HN 1.228 nan 8.310 nan 0.000 0.567 53 S N -0.385 115.090 115.700 -0.375 0.000 4.089 53 S HA 0.318 4.788 4.470 0.000 0.000 0.191 53 S C 1.212 175.560 174.600 -0.420 0.000 0.964 53 S CA -0.401 57.613 58.200 -0.309 0.000 1.612 53 S CB -0.772 62.291 63.200 -0.228 0.000 0.736 53 S HN 0.467 nan 8.310 nan 0.000 0.773 54 L N 1.888 122.670 121.223 -0.735 0.000 2.353 54 L HA 0.105 4.445 4.340 0.000 0.000 0.220 54 L C 2.187 178.750 176.870 -0.512 0.000 1.133 54 L CA 2.089 56.493 54.840 -0.726 0.000 0.798 54 L CB -1.777 39.626 42.059 -1.094 0.000 0.922 54 L HN 0.685 nan 8.230 nan 0.000 0.445 55 A N -0.404 122.135 122.820 -0.468 0.000 2.067 55 A HA -0.130 4.190 4.320 0.000 0.000 0.219 55 A C 1.944 179.431 177.584 -0.160 0.000 1.158 55 A CA 0.993 52.916 52.037 -0.191 0.000 0.661 55 A CB -0.310 18.558 19.000 -0.221 0.000 0.801 55 A HN 0.457 nan 8.150 nan 0.000 0.452 56 L N -1.312 119.789 121.223 -0.203 0.000 3.062 56 L HA 0.238 4.578 4.340 0.000 0.000 0.255 56 L C 0.187 176.984 176.870 -0.121 0.000 1.274 56 L CA -0.059 54.698 54.840 -0.138 0.000 1.047 56 L CB 0.114 42.089 42.059 -0.140 0.000 1.402 56 L HN 0.157 nan 8.230 nan 0.000 0.550 57 K N -1.566 118.758 120.400 -0.127 0.000 3.445 57 K HA -0.248 4.072 4.320 0.000 0.000 0.316 57 K C 0.505 177.046 176.600 -0.099 0.000 1.278 57 K CA 0.971 57.199 56.287 -0.098 0.000 0.976 57 K CB -2.221 30.241 32.500 -0.064 0.000 1.238 57 K HN 0.380 nan 8.250 nan 0.000 0.430 58 L N 1.702 122.851 121.223 -0.123 0.000 2.456 58 L HA 0.053 4.393 4.340 0.000 0.000 0.266 58 L C 1.125 177.933 176.870 -0.102 0.000 1.258 58 L CA 0.661 55.437 54.840 -0.108 0.000 0.823 58 L CB 0.191 42.176 42.059 -0.123 0.000 1.100 58 L HN 0.178 nan 8.230 nan 0.000 0.531 59 K N 0.109 120.463 120.400 -0.077 0.000 2.494 59 K HA 0.084 4.404 4.320 0.000 0.000 0.273 59 K C 0.417 176.975 176.600 -0.070 0.000 0.970 59 K CA 0.719 56.969 56.287 -0.062 0.000 0.963 59 K CB 0.205 32.678 32.500 -0.046 0.000 0.913 59 K HN 0.843 nan 8.250 nan 0.000 0.502 60 G N 3.359 112.132 108.800 -0.045 0.000 3.949 60 G HA2 0.024 3.984 3.960 0.000 0.000 0.295 60 G HA3 0.024 3.984 3.960 0.000 0.000 0.295 60 G C -0.310 174.584 174.900 -0.010 0.000 1.286 60 G CA -0.247 44.837 45.100 -0.027 0.000 1.171 60 G HN 0.523 nan 8.290 nan 0.000 0.586 61 N N 0.061 118.750 118.700 -0.018 0.000 2.404 61 N HA 0.340 5.080 4.740 0.000 0.000 0.297 61 N C 0.496 176.001 175.510 -0.009 0.000 1.163 61 N CA -0.663 52.380 53.050 -0.012 0.000 0.864 61 N CB 1.972 40.448 38.487 -0.019 0.000 1.247 61 N HN -0.166 nan 8.380 nan 0.000 0.510 62 K N 0.672 121.068 120.400 -0.006 0.000 2.015 62 K HA 0.015 4.335 4.320 0.000 0.000 0.215 62 K C 1.916 178.504 176.600 -0.019 0.000 1.027 62 K CA 1.528 57.811 56.287 -0.006 0.000 0.960 62 K CB -1.186 31.310 32.500 -0.006 0.000 0.798 62 K HN 0.743 nan 8.250 nan 0.000 0.447 63 T N 1.296 115.833 114.554 -0.029 0.000 2.555 63 T HA -0.203 4.147 4.350 0.000 0.000 0.264 63 T C 1.768 176.443 174.700 -0.042 0.000 1.083 63 T CA 1.838 63.911 62.100 -0.044 0.000 1.179 63 T CB -0.778 68.060 68.868 -0.050 0.000 0.863 63 T HN 0.214 nan 8.240 nan 0.000 0.412 64 E N 1.246 121.423 120.200 -0.037 0.000 2.132 64 E HA -0.174 4.176 4.350 0.000 0.000 0.218 64 E C 2.298 178.878 176.600 -0.034 0.000 1.058 64 E CA 1.465 57.844 56.400 -0.035 0.000 0.882 64 E CB -1.396 28.287 29.700 -0.029 0.000 0.774 64 E HN 0.354 nan 8.360 nan 0.000 0.467 65 V N 0.985 120.880 119.914 -0.032 0.000 2.317 65 V HA -0.339 3.781 4.120 0.000 0.000 0.251 65 V C 2.151 178.229 176.094 -0.027 0.000 1.065 65 V CA 1.967 64.247 62.300 -0.033 0.000 1.049 65 V CB -0.929 30.872 31.823 -0.036 0.000 0.651 65 V HN 0.477 nan 8.190 nan 0.000 0.450 66 A N -0.990 121.815 122.820 -0.025 0.000 2.272 66 A HA -0.161 4.159 4.320 0.000 0.000 0.213 66 A C 2.280 179.851 177.584 -0.023 0.000 1.183 66 A CA 1.346 53.373 52.037 -0.017 0.000 0.719 66 A CB -0.373 18.609 19.000 -0.031 0.000 0.771 66 A HN 0.566 nan 8.150 nan 0.000 0.484 67 R N -1.542 118.941 120.500 -0.028 0.000 2.098 67 R HA 0.067 4.407 4.340 0.000 0.000 0.203 67 R C 2.172 178.460 176.300 -0.019 0.000 1.166 67 R CA 0.764 56.848 56.100 -0.028 0.000 1.090 67 R CB -0.503 29.777 30.300 -0.033 0.000 0.992 67 R HN 0.621 nan 8.270 nan 0.000 0.477 68 Q N 0.885 120.671 119.800 -0.023 0.000 2.002 68 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 68 Q C 2.144 178.132 176.000 -0.020 0.000 0.988 68 Q CA 1.830 57.619 55.803 -0.023 0.000 0.843 68 Q CB -0.408 28.311 28.738 -0.031 0.000 0.908 68 Q HN 0.093 nan 8.270 nan 0.000 0.420 69 V N 0.829 120.728 119.914 -0.024 0.000 2.660 69 V HA -0.230 3.890 4.120 0.000 0.000 0.257 69 V C 1.650 177.746 176.094 0.004 0.000 1.088 69 V CA 2.222 64.510 62.300 -0.020 0.000 1.106 69 V CB -0.803 31.004 31.823 -0.026 0.000 0.686 69 V HN 0.518 nan 8.190 nan 0.000 0.481 70 G N -0.190 108.616 108.800 0.010 0.000 2.551 70 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 70 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 70 G C 1.484 176.394 174.900 0.018 0.000 1.250 70 G CA 0.479 45.594 45.100 0.025 0.000 0.825 70 G HN 0.471 nan 8.290 nan 0.000 0.549 71 R N 0.867 121.371 120.500 0.006 0.000 2.316 71 R HA -0.037 4.303 4.340 0.000 0.000 0.232 71 R C 2.576 178.878 176.300 0.003 0.000 1.137 71 R CA 0.756 56.858 56.100 0.004 0.000 1.012 71 R CB -0.225 30.073 30.300 -0.004 0.000 0.859 71 R HN 0.369 nan 8.270 nan 0.000 0.474 72 A N 0.961 123.782 122.820 0.002 0.000 1.850 72 A HA -0.035 4.285 4.320 0.000 0.000 0.212 72 A C 2.033 179.621 177.584 0.006 0.000 1.208 72 A CA 0.421 52.457 52.037 -0.002 0.000 0.609 72 A CB -0.397 18.595 19.000 -0.012 0.000 0.860 72 A HN 0.293 nan 8.150 nan 0.000 0.448 73 L N -0.580 120.652 121.223 0.015 0.000 2.093 73 L HA -0.104 4.236 4.340 0.000 0.000 0.208 73 L C 2.713 179.602 176.870 0.030 0.000 1.085 73 L CA 1.368 56.224 54.840 0.026 0.000 0.755 73 L CB -0.272 41.812 42.059 0.041 0.000 0.904 73 L HN 0.400 nan 8.230 nan 0.000 0.435 74 A N -0.361 122.478 122.820 0.031 0.000 1.873 74 A HA -0.266 4.054 4.320 0.000 0.000 0.215 74 A C 2.187 179.783 177.584 0.021 0.000 1.186 74 A CA 1.671 53.727 52.037 0.030 0.000 0.616 74 A CB -0.616 18.402 19.000 0.031 0.000 0.823 74 A HN 0.589 nan 8.150 nan 0.000 0.442 75 E N 0.135 120.343 120.200 0.014 0.000 2.038 75 E HA -0.258 4.092 4.350 0.000 0.000 0.195 75 E C 1.892 178.498 176.600 0.010 0.000 1.000 75 E CA 1.623 58.029 56.400 0.009 0.000 0.803 75 E CB -0.177 29.525 29.700 0.004 0.000 0.750 75 E HN 0.571 nan 8.360 nan 0.000 0.448 76 K N 0.116 120.522 120.400 0.010 0.000 1.986 76 K HA -0.289 4.031 4.320 0.000 0.000 0.230 76 K C 2.206 178.814 176.600 0.013 0.000 1.048 76 K CA 1.901 58.194 56.287 0.010 0.000 1.008 76 K CB -0.548 31.958 32.500 0.010 0.000 0.737 76 K HN 0.265 nan 8.250 nan 0.000 0.447 77 A N 1.149 123.979 122.820 0.017 0.000 2.009 77 A HA -0.202 4.118 4.320 0.000 0.000 0.222 77 A C 2.043 179.637 177.584 0.017 0.000 1.175 77 A CA 1.638 53.687 52.037 0.019 0.000 0.651 77 A CB -0.797 18.219 19.000 0.026 0.000 0.815 77 A HN 0.332 nan 8.150 nan 0.000 0.459 78 L N -1.437 119.795 121.223 0.016 0.000 2.549 78 L HA -0.116 4.224 4.340 0.000 0.000 0.229 78 L C 2.682 179.559 176.870 0.011 0.000 1.158 78 L CA 0.539 55.387 54.840 0.014 0.000 0.842 78 L CB -0.345 41.721 42.059 0.013 0.000 0.952 78 L HN 0.510 nan 8.230 nan 0.000 0.452 79 A N -0.470 122.356 122.820 0.010 0.000 1.956 79 A HA 0.061 4.381 4.320 0.000 0.000 0.212 79 A C 1.963 179.552 177.584 0.009 0.000 1.188 79 A CA 0.245 52.287 52.037 0.008 0.000 0.675 79 A CB -0.207 18.797 19.000 0.007 0.000 0.845 79 A HN 0.305 nan 8.150 nan 0.000 0.455 80 L N -0.517 120.712 121.223 0.010 0.000 2.622 80 L HA 0.072 4.412 4.340 0.000 0.000 0.233 80 L C 1.777 178.654 176.870 0.011 0.000 1.156 80 L CA 0.713 55.559 54.840 0.011 0.000 0.866 80 L CB -0.142 41.924 42.059 0.013 0.000 0.980 80 L HN 0.638 nan 8.230 nan 0.000 0.448 81 G N -0.345 108.462 108.800 0.011 0.000 2.199 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 81 G C 0.439 175.347 174.900 0.013 0.000 0.982 81 G CA -0.229 44.877 45.100 0.011 0.000 0.632 81 G HN 0.145 nan 8.290 nan 0.000 0.529 82 I N 1.002 121.581 120.570 0.016 0.000 2.648 82 I HA 0.270 4.440 4.170 0.000 0.000 0.284 82 I C 1.026 177.155 176.117 0.020 0.000 1.153 82 I CA 1.128 62.440 61.300 0.019 0.000 1.426 82 I CB 1.268 39.282 38.000 0.023 0.000 1.381 82 I HN 0.429 nan 8.210 nan 0.000 0.571 83 K N 5.146 125.559 120.400 0.022 0.000 2.678 83 K HA 0.151 4.471 4.320 0.000 0.000 0.240 83 K C -0.130 176.487 176.600 0.027 0.000 1.508 83 K CA -0.243 56.057 56.287 0.022 0.000 0.824 83 K CB 0.536 33.046 32.500 0.017 0.000 1.893 83 K HN 0.687 nan 8.250 nan 0.000 0.366 84 Q N 1.715 121.530 119.800 0.026 0.000 2.230 84 Q HA 0.496 4.836 4.340 0.000 0.000 0.253 84 Q C -0.067 175.954 176.000 0.035 0.000 0.919 84 Q CA -0.805 55.016 55.803 0.030 0.000 0.908 84 Q CB 2.176 30.928 28.738 0.024 0.000 1.245 84 Q HN 0.256 nan 8.270 nan 0.000 0.437 85 V N -2.480 117.461 119.914 0.045 0.000 3.987 85 V HA 0.966 5.086 4.120 0.000 0.000 0.314 85 V C -1.228 174.903 176.094 0.061 0.000 1.610 85 V CA -0.605 61.725 62.300 0.049 0.000 0.898 85 V CB 0.767 32.625 31.823 0.059 0.000 1.081 85 V HN 1.088 nan 8.190 nan 0.000 0.476 86 A N -0.599 122.268 122.820 0.078 0.000 2.574 86 A HA 0.861 5.181 4.320 0.000 0.000 0.297 86 A C -1.479 176.192 177.584 0.145 0.000 1.062 86 A CA -0.369 51.724 52.037 0.093 0.000 0.686 86 A CB 1.659 20.686 19.000 0.045 0.000 1.285 86 A HN 1.256 nan 8.150 nan 0.000 0.403 87 F N 0.817 120.782 119.950 0.025 0.000 2.364 87 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 87 F C 0.618 176.425 175.800 0.012 0.000 1.133 87 F CA 0.294 58.324 58.000 0.051 0.000 1.051 87 F CB 1.337 40.401 39.000 0.107 0.000 1.342 87 F HN 0.792 nan 8.300 nan 0.000 0.507 88 D N 0.045 119.799 120.400 -1.076 0.000 4.025 88 D HA 0.227 4.867 4.640 0.000 0.000 0.167 88 D C -1.216 174.676 176.300 -0.681 0.000 1.615 88 D CA 0.298 53.886 54.000 -0.686 0.000 1.307 88 D CB 0.493 41.028 40.800 -0.442 0.000 1.894 88 D HN 0.452 nan 8.370 nan 0.000 0.459 89 R N -0.477 119.751 120.500 -0.453 0.000 1.094 89 R HA 0.027 4.367 4.340 0.000 0.000 0.425 89 R C 0.464 176.682 176.300 -0.136 0.000 1.354 89 R CA 1.331 57.341 56.100 -0.151 0.000 1.170 89 R CB -1.507 28.842 30.300 0.082 0.000 3.409 89 R HN 0.501 nan 8.270 nan 0.000 0.505 90 G N 4.139 112.894 108.800 -0.076 0.000 2.752 90 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 90 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 90 G C -1.232 173.615 174.900 -0.087 0.000 1.392 90 G CA 0.536 45.563 45.100 -0.121 0.000 0.873 90 G HN 0.692 nan 8.290 nan 0.000 0.586 91 P HA -0.041 nan 4.420 nan 0.000 0.258 91 P C 1.104 178.514 177.300 0.183 0.000 1.319 91 P CA 0.519 63.587 63.100 -0.053 0.000 0.785 91 P CB -0.462 31.137 31.700 -0.168 0.000 1.252 92 Y N 1.190 121.492 120.300 0.004 0.000 2.066 92 Y HA -0.338 4.212 4.550 -0.000 0.000 0.235 92 Y C 1.220 177.196 175.900 0.126 0.000 1.262 92 Y CA 1.463 59.621 58.100 0.098 0.000 1.032 92 Y CB -2.159 36.396 38.460 0.158 0.000 0.832 92 Y HN 0.032 nan 8.280 nan 0.000 0.520 93 K N -0.390 119.771 120.400 -0.397 0.000 3.257 93 K HA -0.296 4.024 4.320 0.000 0.000 0.270 93 K C -0.605 175.834 176.600 -0.268 0.000 0.984 93 K CA 0.970 57.025 56.287 -0.387 0.000 0.739 93 K CB -2.415 30.029 32.500 -0.093 0.000 1.351 93 K HN 0.669 nan 8.250 nan 0.000 0.463 94 Y N 1.401 121.334 120.300 -0.612 0.000 2.526 94 Y HA -0.132 4.418 4.550 0.000 0.000 0.428 94 Y C 0.454 176.335 175.900 -0.031 0.000 1.310 94 Y CA 2.020 60.000 58.100 -0.200 0.000 1.781 94 Y CB -0.260 38.102 38.460 -0.165 0.000 1.210 94 Y HN 0.543 nan 8.280 nan 0.000 0.443 95 H N 2.836 121.708 119.070 -0.330 0.000 2.888 95 H HA 0.496 5.052 4.556 0.000 0.000 0.267 95 H C 0.773 175.977 175.328 -0.207 0.000 1.482 95 H CA -0.228 55.676 56.048 -0.239 0.000 1.165 95 H CB 0.360 30.048 29.762 -0.124 0.000 1.866 95 H HN 0.709 nan 8.280 nan 0.000 0.599 96 G N 0.932 108.821 108.800 -1.519 0.000 2.660 96 G HA2 -0.405 3.555 3.960 0.000 0.000 0.338 96 G HA3 -0.405 3.555 3.960 0.000 0.000 0.338 96 G C -0.036 174.607 174.900 -0.429 0.000 1.336 96 G CA 1.351 45.942 45.100 -0.848 0.000 0.990 96 G HN 1.117 nan 8.290 nan 0.000 0.537 97 R N -0.024 120.328 120.500 -0.246 0.000 4.354 97 R HA 0.225 4.565 4.340 0.000 0.000 0.189 97 R C 0.462 176.673 176.300 -0.148 0.000 2.350 97 R CA 0.547 56.555 56.100 -0.152 0.000 1.870 97 R CB -1.702 28.554 30.300 -0.073 0.000 1.107 97 R HN 0.546 nan 8.270 nan 0.000 0.667 98 V N 1.759 121.526 119.914 -0.245 0.000 2.584 98 V HA -0.075 4.045 4.120 0.000 0.000 0.303 98 V C 1.178 177.171 176.094 -0.168 0.000 1.035 98 V CA 0.367 62.495 62.300 -0.287 0.000 1.172 98 V CB 0.416 31.999 31.823 -0.400 0.000 0.896 98 V HN 0.467 nan 8.190 nan 0.000 0.486 99 K N 3.757 124.079 120.400 -0.130 0.000 2.668 99 K HA 0.137 4.457 4.320 0.000 0.000 0.204 99 K C 1.055 177.610 176.600 -0.075 0.000 1.016 99 K CA 0.286 56.542 56.287 -0.053 0.000 1.131 99 K CB -0.570 31.951 32.500 0.036 0.000 0.891 99 K HN 0.829 nan 8.250 nan 0.000 0.499 100 A N 1.918 124.673 122.820 -0.109 0.000 2.500 100 A HA 0.003 4.323 4.320 0.000 0.000 0.286 100 A C 0.210 177.769 177.584 -0.042 0.000 1.170 100 A CA 0.268 52.260 52.037 -0.075 0.000 0.951 100 A CB -1.169 17.785 19.000 -0.077 0.000 0.965 100 A HN 0.344 nan 8.150 nan 0.000 0.551 101 L N -0.707 120.499 121.223 -0.028 0.000 2.333 101 L HA 0.943 5.283 4.340 0.000 0.000 0.263 101 L C 0.683 177.550 176.870 -0.005 0.000 1.014 101 L CA -0.275 54.558 54.840 -0.012 0.000 0.820 101 L CB 0.692 42.751 42.059 0.000 0.000 1.352 101 L HN 0.435 nan 8.230 nan 0.000 0.421 102 A N -0.222 122.597 122.820 -0.002 0.000 2.099 102 A HA 0.221 4.541 4.320 0.000 0.000 0.206 102 A C 0.907 178.495 177.584 0.007 0.000 1.464 102 A CA 1.000 53.038 52.037 0.002 0.000 0.603 102 A CB -0.820 18.180 19.000 0.001 0.000 1.056 102 A HN 0.942 nan 8.150 nan 0.000 0.492 103 E N -1.033 119.172 120.200 0.009 0.000 3.692 103 E HA -0.269 4.081 4.350 0.000 0.000 0.368 103 E C 1.015 177.626 176.600 0.018 0.000 1.600 103 E CA 1.489 57.897 56.400 0.013 0.000 2.010 103 E CB -1.978 27.732 29.700 0.017 0.000 1.773 103 E HN 1.568 nan 8.360 nan 0.000 0.414 104 G N 0.662 109.477 108.800 0.025 0.000 2.900 104 G HA2 0.008 3.968 3.960 0.000 0.000 0.335 104 G HA3 0.008 3.968 3.960 0.000 0.000 0.335 104 G C 0.765 175.682 174.900 0.028 0.000 0.194 104 G CA 0.975 46.094 45.100 0.032 0.000 1.227 104 G HN 0.875 nan 8.290 nan 0.000 0.354 105 A N 3.947 126.781 122.820 0.024 0.000 2.142 105 A HA 0.053 4.373 4.320 0.000 0.000 0.208 105 A C 2.278 179.877 177.584 0.025 0.000 1.344 105 A CA 1.022 53.071 52.037 0.020 0.000 1.045 105 A CB -0.262 18.748 19.000 0.016 0.000 0.784 105 A HN 0.727 nan 8.150 nan 0.000 0.509 106 R N 0.127 120.648 120.500 0.034 0.000 2.091 106 R HA -0.100 4.240 4.340 0.000 0.000 0.238 106 R C 0.003 176.324 176.300 0.035 0.000 1.136 106 R CA 1.753 57.879 56.100 0.044 0.000 0.959 106 R CB -0.304 30.038 30.300 0.070 0.000 0.856 106 R HN 0.608 nan 8.270 nan 0.000 0.437 107 E N -4.105 116.110 120.200 0.025 0.000 7.273 107 E HA 0.004 4.354 4.350 0.000 0.000 0.545 107 E C -0.436 176.167 176.600 0.004 0.000 1.309 107 E CA 1.203 57.611 56.400 0.013 0.000 2.791 107 E CB -1.222 28.484 29.700 0.011 0.000 0.876 107 E HN 0.641 nan 8.360 nan 0.000 0.262 108 G N 0.000 108.795 108.800 -0.009 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 45.083 45.100 -0.029 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925