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 2zdp_1_A DATA FIRST_RESID -1 DATA SEQUENCE AHMFMAENRL QLQKGSAEET IERFYNRQGI ETIEGFQQMF VTKTLNTEDT DATA SEQUENCE DEVKILTIWE SEDSFNNWLN SDVFKEAHKN VRLKSDDDGQ QSPILSNKVF DATA SEQUENCE KYDIGYHYQK 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.759 177.584 0.291 0.000 1.274 -1 A CA 0.000 52.133 52.037 0.159 0.000 0.836 -1 A CB 0.000 19.063 19.000 0.105 0.000 0.831 0 H N 1.937 121.061 119.070 0.091 0.000 2.548 0 H HA 0.465 5.022 4.556 0.001 0.000 0.331 0 H C 0.556 175.970 175.328 0.142 0.000 1.093 0 H CA -0.535 55.580 56.048 0.112 0.000 1.367 0 H CB 1.135 30.971 29.762 0.124 0.000 1.455 0 H HN 0.708 nan 8.280 nan 0.000 0.519 1 M N 2.150 121.883 119.600 0.222 0.000 2.184 1 M HA 0.066 4.546 4.480 0.001 0.000 0.296 1 M C -0.503 175.990 176.300 0.321 0.000 1.165 1 M CA 0.790 56.220 55.300 0.215 0.000 1.175 1 M CB 0.431 33.077 32.600 0.077 0.000 1.392 1 M HN 0.444 nan 8.290 nan 0.000 0.457 2 F N 1.248 121.306 119.950 0.181 0.000 2.588 2 F HA 0.661 5.188 4.527 0.001 0.000 0.310 2 F C -1.349 174.601 175.800 0.251 0.000 1.082 2 F CA -1.006 57.113 58.000 0.199 0.000 0.929 2 F CB 1.519 40.628 39.000 0.181 0.000 1.254 2 F HN 0.511 nan 8.300 nan 0.000 0.455 3 M N 5.235 124.448 119.600 -0.646 0.000 2.321 3 M HA 0.805 5.286 4.480 0.001 0.000 0.315 3 M C -1.704 174.147 176.300 -0.748 0.000 1.052 3 M CA -0.520 54.534 55.300 -0.409 0.000 0.936 3 M CB 1.681 34.165 32.600 -0.194 0.000 1.639 3 M HN 0.827 nan 8.290 nan 0.000 0.433 4 A N 3.712 126.332 122.820 -0.334 0.000 2.337 4 A HA 0.677 4.998 4.320 0.001 0.000 0.329 4 A C -1.212 176.442 177.584 0.117 0.000 1.146 4 A CA -0.563 51.322 52.037 -0.254 0.000 0.800 4 A CB 1.229 19.865 19.000 -0.606 0.000 1.220 4 A HN 0.854 nan 8.150 nan 0.000 0.472 5 E N 1.666 122.001 120.200 0.224 0.000 2.234 5 E HA 0.362 4.713 4.350 0.001 0.000 0.266 5 E C -1.433 175.363 176.600 0.326 0.000 0.877 5 E CA -0.648 55.930 56.400 0.298 0.000 0.758 5 E CB 1.159 31.100 29.700 0.402 0.000 1.170 5 E HN 0.584 nan 8.360 nan 0.000 0.415 6 N N 3.345 122.230 118.700 0.310 0.000 2.444 6 N HA 0.212 4.953 4.740 0.001 0.000 0.262 6 N C -1.374 174.287 175.510 0.251 0.000 0.974 6 N CA -0.484 52.744 53.050 0.297 0.000 0.933 6 N CB 1.040 39.730 38.487 0.338 0.000 1.137 6 N HN 0.448 nan 8.380 nan 0.000 0.498 7 R N 4.518 125.182 120.500 0.273 0.000 2.229 7 R HA 0.385 4.726 4.340 0.001 0.000 0.332 7 R C -0.871 175.540 176.300 0.186 0.000 0.989 7 R CA -0.506 55.733 56.100 0.232 0.000 0.842 7 R CB 0.366 30.863 30.300 0.328 0.000 1.119 7 R HN 0.517 nan 8.270 nan 0.000 0.456 8 L N 4.382 125.692 121.223 0.145 0.000 2.282 8 L HA 0.339 4.680 4.340 0.001 0.000 0.288 8 L C 0.074 177.006 176.870 0.104 0.000 1.033 8 L CA -0.511 54.408 54.840 0.132 0.000 0.807 8 L CB 1.639 43.783 42.059 0.142 0.000 1.209 8 L HN 0.556 nan 8.230 nan 0.000 0.423 9 Q N 4.344 124.202 119.800 0.097 0.000 2.296 9 Q HA 0.571 4.912 4.340 0.001 0.000 0.257 9 Q C -1.422 174.619 176.000 0.068 0.000 0.942 9 Q CA -0.412 55.437 55.803 0.076 0.000 0.939 9 Q CB 1.093 29.875 28.738 0.072 0.000 1.198 9 Q HN 0.595 nan 8.270 nan 0.000 0.429 10 L N 2.897 124.156 121.223 0.059 0.000 2.341 10 L HA 0.416 4.756 4.340 0.001 0.000 0.267 10 L C -0.157 176.739 176.870 0.042 0.000 1.009 10 L CA -1.170 53.703 54.840 0.054 0.000 0.819 10 L CB 2.077 44.170 42.059 0.057 0.000 1.323 10 L HN 0.655 nan 8.230 nan 0.000 0.425 11 Q N 1.571 121.394 119.800 0.038 0.000 2.333 11 Q HA -0.004 4.337 4.340 0.001 0.000 0.299 11 Q C -0.205 175.812 176.000 0.028 0.000 1.067 11 Q CA 0.402 56.223 55.803 0.030 0.000 0.943 11 Q CB 0.602 29.356 28.738 0.027 0.000 1.233 11 Q HN 0.289 nan 8.270 nan 0.000 0.401 12 K N 0.768 121.182 120.400 0.025 0.000 2.511 12 K HA -0.038 4.283 4.320 0.001 0.000 0.280 12 K C 0.740 177.353 176.600 0.021 0.000 1.008 12 K CA 1.086 57.387 56.287 0.022 0.000 1.050 12 K CB -0.123 32.389 32.500 0.019 0.000 0.889 12 K HN 0.839 nan 8.250 nan 0.000 0.484 13 G N 2.106 110.920 108.800 0.022 0.000 2.176 13 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 13 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 13 G C 0.505 175.419 174.900 0.023 0.000 0.979 13 G CA 0.644 45.757 45.100 0.021 0.000 0.641 13 G HN 0.792 nan 8.290 nan 0.000 0.530 14 S N -0.383 115.333 115.700 0.027 0.000 2.556 14 S HA 0.639 5.110 4.470 0.001 0.000 0.216 14 S C 2.292 176.914 174.600 0.036 0.000 0.970 14 S CA 0.989 59.207 58.200 0.029 0.000 0.912 14 S CB 0.551 63.769 63.200 0.031 0.000 0.790 14 S HN 1.608 nan 8.310 nan 0.000 0.504 15 A N 2.290 125.133 122.820 0.037 0.000 1.883 15 A HA -0.148 4.172 4.320 0.001 0.000 0.217 15 A C 2.166 179.775 177.584 0.043 0.000 1.186 15 A CA 1.969 54.032 52.037 0.043 0.000 0.624 15 A CB -0.931 18.091 19.000 0.037 0.000 0.822 15 A HN 0.588 nan 8.150 nan 0.000 0.444 16 E N 0.617 120.838 120.200 0.035 0.000 2.047 16 E HA -0.220 4.131 4.350 0.001 0.000 0.191 16 E C 2.009 178.615 176.600 0.009 0.000 0.987 16 E CA 1.813 58.233 56.400 0.033 0.000 0.799 16 E CB -0.419 29.303 29.700 0.036 0.000 0.752 16 E HN 0.807 nan 8.360 nan 0.000 0.449 17 E N -0.819 119.385 120.200 0.007 0.000 2.153 17 E HA -0.178 4.173 4.350 0.001 0.000 0.194 17 E C 1.791 178.381 176.600 -0.016 0.000 0.988 17 E CA 1.673 58.065 56.400 -0.014 0.000 0.811 17 E CB -0.433 29.264 29.700 -0.005 0.000 0.746 17 E HN 0.154 nan 8.360 nan 0.000 0.466 18 T N 1.518 116.091 114.554 0.031 0.000 2.770 18 T HA -0.025 4.326 4.350 0.001 0.000 0.263 18 T C 1.967 176.774 174.700 0.178 0.000 1.039 18 T CA 1.212 63.368 62.100 0.094 0.000 1.142 18 T CB -0.218 68.729 68.868 0.132 0.000 0.868 18 T HN 0.141 nan 8.240 nan 0.000 0.435 19 I N 1.265 121.909 120.570 0.123 0.000 2.264 19 I HA -0.188 3.983 4.170 0.001 0.000 0.248 19 I C 2.514 178.602 176.117 -0.048 0.000 1.111 19 I CA 1.410 62.788 61.300 0.130 0.000 1.382 19 I CB -0.418 37.623 38.000 0.069 0.000 1.060 19 I HN 0.339 nan 8.210 nan 0.000 0.418 20 E N 0.512 120.525 120.200 -0.312 0.000 2.265 20 E HA -0.193 4.158 4.350 0.001 0.000 0.196 20 E C 2.094 178.341 176.600 -0.589 0.000 0.996 20 E CA 0.577 56.455 56.400 -0.871 0.000 0.832 20 E CB -0.089 29.304 29.700 -0.513 0.000 0.756 20 E HN 0.483 nan 8.360 nan 0.000 0.491 21 R N -0.321 120.016 120.500 -0.272 0.000 2.285 21 R HA -0.058 4.282 4.340 0.001 0.000 0.213 21 R C 1.096 177.163 176.300 -0.388 0.000 1.068 21 R CA 0.730 56.642 56.100 -0.314 0.000 1.004 21 R CB -0.004 30.077 30.300 -0.366 0.000 0.873 21 R HN 0.161 nan 8.270 nan 0.000 0.467 22 F N -1.795 118.065 119.950 -0.150 0.000 2.727 22 F HA 0.110 4.637 4.527 0.001 0.000 0.302 22 F C 1.151 177.010 175.800 0.098 0.000 1.097 22 F CA -0.134 57.854 58.000 -0.020 0.000 1.330 22 F CB 0.230 39.245 39.000 0.026 0.000 1.084 22 F HN -0.080 nan 8.300 nan 0.000 0.578 23 Y N 0.277 120.649 120.300 0.120 0.000 2.224 23 Y HA -0.118 4.433 4.550 0.002 0.000 0.289 23 Y C 0.788 176.706 175.900 0.031 0.000 1.146 23 Y CA 0.280 58.421 58.100 0.069 0.000 1.182 23 Y CB -1.331 37.154 38.460 0.042 0.000 0.983 23 Y HN -0.024 nan 8.280 nan 0.000 0.524 24 N N 1.451 120.249 118.700 0.163 0.000 2.422 24 N HA 0.114 4.855 4.740 0.001 0.000 0.264 24 N C -0.254 175.275 175.510 0.032 0.000 1.063 24 N CA -0.566 52.527 53.050 0.071 0.000 0.959 24 N CB 0.725 39.229 38.487 0.029 0.000 1.087 24 N HN -0.097 nan 8.380 nan 0.000 0.483 25 R N 1.785 122.298 120.500 0.021 0.000 2.594 25 R HA 0.040 4.381 4.340 0.001 0.000 0.272 25 R C 0.206 176.495 176.300 -0.018 0.000 1.074 25 R CA 0.370 56.466 56.100 -0.007 0.000 1.105 25 R CB 0.551 30.839 30.300 -0.020 0.000 1.008 25 R HN 0.691 nan 8.270 nan 0.000 0.472 26 Q N 0.346 120.133 119.800 -0.023 0.000 2.115 26 Q HA 0.227 4.568 4.340 0.001 0.000 0.249 26 Q C 0.445 176.466 176.000 0.034 0.000 0.830 26 Q CA 0.284 56.081 55.803 -0.010 0.000 1.104 26 Q CB 1.405 30.116 28.738 -0.045 0.000 1.207 26 Q HN 1.059 nan 8.270 nan 0.000 0.464 27 G N 0.876 109.687 108.800 0.019 0.000 2.255 27 G HA2 -0.248 3.713 3.960 0.001 0.000 0.196 27 G HA3 -0.248 3.713 3.960 0.001 0.000 0.196 27 G C 0.633 175.549 174.900 0.026 0.000 0.998 27 G CA 0.031 45.162 45.100 0.051 0.000 0.656 27 G HN 0.422 nan 8.290 nan 0.000 0.490 28 I N 1.757 122.267 120.570 -0.100 0.000 2.423 28 I HA -0.142 4.028 4.170 0.001 0.000 0.254 28 I C 2.700 178.474 176.117 -0.571 0.000 1.151 28 I CA 2.313 63.322 61.300 -0.484 0.000 1.421 28 I CB 0.030 37.424 38.000 -1.009 0.000 1.079 28 I HN 0.471 nan 8.210 nan 0.000 0.431 29 E N 0.373 120.364 120.200 -0.347 0.000 2.409 29 E HA -0.225 4.125 4.350 0.001 0.000 0.198 29 E C 1.661 178.274 176.600 0.022 0.000 1.024 29 E CA 1.614 57.951 56.400 -0.105 0.000 0.861 29 E CB -0.792 28.896 29.700 -0.021 0.000 0.788 29 E HN 0.621 nan 8.360 nan 0.000 0.521 30 T N -1.150 113.415 114.554 0.017 0.000 3.100 30 T HA 0.174 4.525 4.350 0.001 0.000 0.253 30 T C 1.045 175.818 174.700 0.121 0.000 1.118 30 T CA -0.398 61.746 62.100 0.073 0.000 1.058 30 T CB -0.074 68.839 68.868 0.075 0.000 0.953 30 T HN -0.028 nan 8.240 nan 0.000 0.515 31 I N 2.767 123.426 120.570 0.148 0.000 2.416 31 I HA 0.269 4.440 4.170 0.001 0.000 0.288 31 I C 0.477 176.757 176.117 0.272 0.000 1.051 31 I CA -0.684 60.766 61.300 0.251 0.000 1.375 31 I CB 0.567 38.795 38.000 0.380 0.000 1.407 31 I HN 0.350 nan 8.210 nan 0.000 0.516 32 E N 4.163 124.503 120.200 0.233 0.000 2.376 32 E HA 0.285 4.635 4.350 0.001 0.000 0.266 32 E C 0.990 177.761 176.600 0.285 0.000 1.009 32 E CA 0.669 57.192 56.400 0.205 0.000 0.902 32 E CB 0.538 30.327 29.700 0.148 0.000 0.972 32 E HN 0.917 nan 8.360 nan 0.000 0.439 33 G N 3.463 112.414 108.800 0.251 0.000 2.213 33 G HA2 -0.304 3.657 3.960 0.001 0.000 0.236 33 G HA3 -0.304 3.657 3.960 0.001 0.000 0.236 33 G C -0.006 175.096 174.900 0.337 0.000 0.991 33 G CA -0.126 45.157 45.100 0.305 0.000 0.629 33 G HN 0.541 nan 8.290 nan 0.000 0.517 34 F N 2.302 122.309 119.950 0.095 0.000 2.495 34 F HA 0.592 5.119 4.527 0.001 0.000 0.365 34 F C 1.200 176.811 175.800 -0.315 0.000 1.090 34 F CA 0.693 58.446 58.000 -0.412 0.000 1.235 34 F CB 0.874 39.550 39.000 -0.540 0.000 1.119 34 F HN 0.196 nan 8.300 nan 0.000 0.562 35 Q N 2.855 121.867 119.800 -1.314 0.000 2.619 35 Q HA 0.240 4.581 4.340 0.001 0.000 0.230 35 Q C -0.471 174.829 176.000 -1.167 0.000 0.871 35 Q CA 0.033 55.268 55.803 -0.947 0.000 0.934 35 Q CB 0.744 29.183 28.738 -0.499 0.000 1.183 35 Q HN 0.674 nan 8.270 nan 0.000 0.631 36 Q N -0.095 118.972 119.800 -1.223 0.000 2.456 36 Q HA 0.600 4.941 4.340 0.001 0.000 0.284 36 Q C -1.582 174.120 176.000 -0.498 0.000 1.061 36 Q CA -0.395 54.948 55.803 -0.767 0.000 0.799 36 Q CB 3.209 31.683 28.738 -0.439 0.000 1.445 36 Q HN 0.068 nan 8.270 nan 0.000 0.411 37 M N 1.795 121.218 119.600 -0.294 0.000 2.386 37 M HA 0.601 5.081 4.480 0.001 0.000 0.293 37 M C -2.072 174.067 176.300 -0.268 0.000 1.120 37 M CA -0.444 54.822 55.300 -0.057 0.000 0.909 37 M CB 1.481 34.157 32.600 0.126 0.000 1.661 37 M HN 0.628 nan 8.290 nan 0.000 0.452 38 F N 3.344 123.275 119.950 -0.032 0.000 2.540 38 F HA 0.696 5.223 4.527 0.001 0.000 0.317 38 F C -0.685 175.073 175.800 -0.070 0.000 1.104 38 F CA -0.894 57.079 58.000 -0.044 0.000 0.913 38 F CB 2.249 41.214 39.000 -0.059 0.000 1.170 38 F HN 0.196 nan 8.300 nan 0.000 0.450 39 V N 1.784 121.751 119.914 0.090 0.000 2.444 39 V HA 0.587 4.707 4.120 0.001 0.000 0.294 39 V C -0.314 175.788 176.094 0.012 0.000 1.022 39 V CA -0.664 61.605 62.300 -0.052 0.000 0.850 39 V CB 1.707 33.414 31.823 -0.194 0.000 0.992 39 V HN 0.861 nan 8.190 nan 0.000 0.426 40 T N 1.381 115.929 114.554 -0.009 0.000 2.908 40 T HA 0.634 4.985 4.350 0.001 0.000 0.290 40 T C -0.758 173.940 174.700 -0.003 0.000 1.034 40 T CA -0.901 61.204 62.100 0.008 0.000 1.010 40 T CB 2.252 71.115 68.868 -0.007 0.000 1.068 40 T HN 0.569 nan 8.240 nan 0.000 0.481 41 K N 1.763 122.169 120.400 0.009 0.000 2.265 41 K HA 0.404 4.725 4.320 0.001 0.000 0.267 41 K C -0.540 176.062 176.600 0.002 0.000 0.994 41 K CA -0.495 55.799 56.287 0.011 0.000 0.860 41 K CB 0.979 33.492 32.500 0.021 0.000 1.099 41 K HN 0.764 nan 8.250 nan 0.000 0.448 42 T N 4.928 119.482 114.554 -0.001 0.000 2.888 42 T HA 0.138 4.489 4.350 0.001 0.000 0.301 42 T C 0.300 174.999 174.700 -0.003 0.000 1.001 42 T CA -0.204 61.891 62.100 -0.008 0.000 1.147 42 T CB 0.166 69.028 68.868 -0.010 0.000 0.931 42 T HN 0.416 nan 8.240 nan 0.000 0.541 43 L N 5.966 127.184 121.223 -0.008 0.000 2.278 43 L HA 0.470 4.810 4.340 0.001 0.000 0.287 43 L C 0.900 177.766 176.870 -0.006 0.000 1.072 43 L CA -0.311 54.527 54.840 -0.004 0.000 0.819 43 L CB -0.194 41.861 42.059 -0.006 0.000 1.176 43 L HN 0.859 nan 8.230 nan 0.000 0.435 44 N N 0.586 119.285 118.700 -0.001 0.000 3.373 44 N HA 0.171 4.912 4.740 0.001 0.000 0.275 44 N C -0.538 174.973 175.510 0.002 0.000 1.489 44 N CA -0.544 52.505 53.050 -0.001 0.000 0.872 44 N CB 1.599 40.085 38.487 -0.002 0.000 1.555 44 N HN 0.258 nan 8.380 nan 0.000 0.500 45 T N -2.520 112.036 114.554 0.003 0.000 3.293 45 T HA 0.254 4.605 4.350 0.001 0.000 0.276 45 T C -0.354 174.350 174.700 0.007 0.000 1.003 45 T CA -0.399 61.704 62.100 0.005 0.000 0.916 45 T CB -0.070 68.800 68.868 0.003 0.000 1.134 45 T HN 0.356 nan 8.240 nan 0.000 0.530 46 E N 1.505 121.710 120.200 0.008 0.000 2.369 46 E HA 0.197 4.548 4.350 0.001 0.000 0.255 46 E C 0.354 176.962 176.600 0.013 0.000 1.172 46 E CA -0.488 55.918 56.400 0.011 0.000 0.932 46 E CB 0.780 30.487 29.700 0.013 0.000 1.040 46 E HN 0.209 nan 8.360 nan 0.000 0.454 47 D N 0.017 120.426 120.400 0.015 0.000 2.277 47 D HA -0.033 4.608 4.640 0.001 0.000 0.208 47 D C 0.455 176.766 176.300 0.019 0.000 0.962 47 D CA 0.789 54.799 54.000 0.016 0.000 0.865 47 D CB 0.281 41.090 40.800 0.016 0.000 0.939 47 D HN 0.395 nan 8.370 nan 0.000 0.510 48 T N -1.327 113.240 114.554 0.022 0.000 2.885 48 T HA 0.424 4.775 4.350 0.001 0.000 0.285 48 T C -0.270 174.446 174.700 0.027 0.000 1.019 48 T CA -1.066 61.050 62.100 0.027 0.000 1.010 48 T CB 2.508 71.395 68.868 0.032 0.000 1.022 48 T HN -0.341 nan 8.240 nan 0.000 0.466 49 D N 1.047 121.465 120.400 0.030 0.000 2.357 49 D HA 0.348 4.989 4.640 0.001 0.000 0.242 49 D C -0.074 176.248 176.300 0.036 0.000 1.153 49 D CA -0.107 53.911 54.000 0.031 0.000 0.918 49 D CB 0.824 41.644 40.800 0.033 0.000 1.181 49 D HN 0.760 nan 8.370 nan 0.000 0.435 50 E N 0.395 120.615 120.200 0.032 0.000 2.241 50 E HA 0.462 4.813 4.350 0.001 0.000 0.263 50 E C -1.767 174.852 176.600 0.031 0.000 0.882 50 E CA -0.664 55.758 56.400 0.037 0.000 0.769 50 E CB 1.369 31.086 29.700 0.028 0.000 1.185 50 E HN 0.056 nan 8.360 nan 0.000 0.415 51 V N 4.720 124.659 119.914 0.041 0.000 2.540 51 V HA 0.430 4.551 4.120 0.001 0.000 0.302 51 V C -0.520 175.585 176.094 0.018 0.000 1.035 51 V CA -0.750 61.562 62.300 0.019 0.000 0.873 51 V CB 1.868 33.706 31.823 0.024 0.000 0.992 51 V HN 0.614 nan 8.190 nan 0.000 0.428 52 K N 4.506 124.901 120.400 -0.008 0.000 2.259 52 K HA 0.705 5.025 4.320 0.001 0.000 0.252 52 K C -1.478 175.103 176.600 -0.032 0.000 0.936 52 K CA -0.763 55.532 56.287 0.013 0.000 0.810 52 K CB 2.468 34.977 32.500 0.016 0.000 1.143 52 K HN 0.416 nan 8.250 nan 0.000 0.427 53 I N 3.789 124.367 120.570 0.013 0.000 2.359 53 I HA 0.245 4.416 4.170 0.001 0.000 0.284 53 I C -0.731 175.467 176.117 0.135 0.000 1.018 53 I CA -0.224 61.080 61.300 0.007 0.000 1.173 53 I CB 0.884 38.877 38.000 -0.011 0.000 1.326 53 I HN 0.297 nan 8.210 nan 0.000 0.462 54 L N 6.284 127.589 121.223 0.136 0.000 2.282 54 L HA 0.659 4.999 4.340 0.001 0.000 0.288 54 L C 0.080 177.077 176.870 0.211 0.000 1.033 54 L CA -0.541 54.390 54.840 0.153 0.000 0.807 54 L CB 1.463 43.558 42.059 0.060 0.000 1.209 54 L HN 0.585 nan 8.230 nan 0.000 0.423 55 T N 0.612 115.301 114.554 0.226 0.000 2.841 55 T HA 0.677 5.028 4.350 0.001 0.000 0.283 55 T C -0.462 174.258 174.700 0.034 0.000 1.000 55 T CA -0.747 61.456 62.100 0.172 0.000 0.977 55 T CB 2.050 71.159 68.868 0.401 0.000 0.979 55 T HN 0.177 nan 8.240 nan 0.000 0.446 56 I N 2.567 122.960 120.570 -0.295 0.000 2.404 56 I HA 0.546 4.717 4.170 0.001 0.000 0.293 56 I C -1.047 174.791 176.117 -0.464 0.000 0.992 56 I CA -1.115 60.041 61.300 -0.241 0.000 1.149 56 I CB 1.311 39.170 38.000 -0.236 0.000 1.315 56 I HN 0.822 nan 8.210 nan 0.000 0.446 57 W N 3.427 124.775 121.300 0.080 0.000 2.962 57 W HA 0.412 5.073 4.660 0.001 0.000 0.341 57 W C 1.349 177.944 176.519 0.127 0.000 1.155 57 W CA -0.660 56.781 57.345 0.161 0.000 1.165 57 W CB 0.947 30.634 29.460 0.377 0.000 1.435 57 W HN 0.584 nan 8.180 nan 0.000 0.546 58 E N 0.781 121.190 120.200 0.348 0.000 2.153 58 E HA -0.110 4.241 4.350 0.001 0.000 0.194 58 E C 0.324 177.076 176.600 0.254 0.000 0.988 58 E CA 1.539 58.077 56.400 0.230 0.000 0.811 58 E CB 0.248 30.058 29.700 0.183 0.000 0.746 58 E HN 0.338 nan 8.360 nan 0.000 0.466 59 S N -1.973 113.913 115.700 0.311 0.000 2.587 59 S HA 0.112 4.582 4.470 0.001 0.000 0.269 59 S C 0.304 174.930 174.600 0.043 0.000 1.154 59 S CA -0.557 57.757 58.200 0.189 0.000 0.824 59 S CB 1.306 64.565 63.200 0.099 0.000 1.118 59 S HN 0.162 nan 8.310 nan 0.000 0.462 60 E N 0.673 120.709 120.200 -0.272 0.000 2.110 60 E HA -0.228 4.122 4.350 0.001 0.000 0.193 60 E C 1.257 177.590 176.600 -0.445 0.000 0.988 60 E CA 1.862 57.713 56.400 -0.915 0.000 0.804 60 E CB -0.269 28.858 29.700 -0.955 0.000 0.745 60 E HN 0.742 nan 8.360 nan 0.000 0.458 61 D N -0.488 119.782 120.400 -0.215 0.000 2.149 61 D HA -0.143 4.497 4.640 0.001 0.000 0.198 61 D C 1.854 178.088 176.300 -0.110 0.000 0.990 61 D CA 1.575 55.493 54.000 -0.137 0.000 0.839 61 D CB -0.044 40.717 40.800 -0.065 0.000 0.948 61 D HN 0.060 nan 8.370 nan 0.000 0.460 62 S N -0.806 114.876 115.700 -0.031 0.000 2.356 62 S HA -0.134 4.336 4.470 0.001 0.000 0.223 62 S C 1.639 176.125 174.600 -0.191 0.000 1.032 62 S CA 0.894 59.140 58.200 0.077 0.000 1.005 62 S CB -0.585 62.832 63.200 0.363 0.000 0.867 62 S HN 0.444 nan 8.310 nan 0.000 0.449 63 F N 3.496 122.980 119.950 -0.777 0.000 2.095 63 F HA -0.148 4.380 4.527 0.001 0.000 0.298 63 F C 1.896 177.393 175.800 -0.504 0.000 1.104 63 F CA 1.398 58.633 58.000 -1.275 0.000 1.232 63 F CB -0.642 37.662 39.000 -1.161 0.000 0.987 63 F HN 0.101 nan 8.300 nan 0.000 0.475 64 N N 1.024 119.400 118.700 -0.541 0.000 2.120 64 N HA -0.196 4.545 4.740 0.001 0.000 0.188 64 N C 1.482 176.757 175.510 -0.391 0.000 1.024 64 N CA 1.384 54.126 53.050 -0.513 0.000 0.852 64 N CB -0.805 37.504 38.487 -0.297 0.000 1.003 64 N HN 0.352 nan 8.380 nan 0.000 0.424 65 N N 0.152 118.714 118.700 -0.231 0.000 2.104 65 N HA -0.176 4.565 4.740 0.001 0.000 0.190 65 N C 1.528 177.000 175.510 -0.063 0.000 1.024 65 N CA 0.714 53.698 53.050 -0.109 0.000 0.853 65 N CB -0.588 37.898 38.487 -0.002 0.000 1.008 65 N HN 0.422 nan 8.380 nan 0.000 0.424 66 W N 2.001 123.156 121.300 -0.241 0.000 2.355 66 W HA 0.011 4.672 4.660 0.001 0.000 0.309 66 W C 1.942 178.312 176.519 -0.247 0.000 1.206 66 W CA 0.890 58.168 57.345 -0.112 0.000 1.284 66 W CB -0.608 28.897 29.460 0.074 0.000 1.145 66 W HN -0.020 nan 8.180 nan 0.000 0.502 67 L N 0.936 121.708 121.223 -0.752 0.000 2.127 67 L HA -0.272 4.069 4.340 0.001 0.000 0.211 67 L C 1.687 178.024 176.870 -0.889 0.000 1.089 67 L CA 1.434 55.542 54.840 -1.219 0.000 0.757 67 L CB -0.880 40.521 42.059 -1.096 0.000 0.899 67 L HN 0.048 nan 8.230 nan 0.000 0.434 68 N N -0.337 118.055 118.700 -0.513 0.000 2.398 68 N HA -0.017 4.724 4.740 0.001 0.000 0.188 68 N C 0.700 176.085 175.510 -0.207 0.000 1.122 68 N CA 0.269 53.127 53.050 -0.321 0.000 0.866 68 N CB 0.125 38.477 38.487 -0.226 0.000 0.970 68 N HN 0.300 nan 8.380 nan 0.000 0.462 69 S N -0.238 115.344 115.700 -0.198 0.000 2.632 69 S HA 0.230 4.701 4.470 0.001 0.000 0.271 69 S C 0.754 175.349 174.600 -0.009 0.000 1.260 69 S CA -0.640 57.528 58.200 -0.053 0.000 1.010 69 S CB 1.667 64.898 63.200 0.051 0.000 0.965 69 S HN -0.098 nan 8.310 nan 0.000 0.534 70 D N 0.913 121.329 120.400 0.027 0.000 2.144 70 D HA -0.119 4.522 4.640 0.001 0.000 0.199 70 D C 2.091 178.434 176.300 0.071 0.000 0.984 70 D CA 1.643 55.668 54.000 0.041 0.000 0.834 70 D CB -0.732 40.090 40.800 0.037 0.000 0.955 70 D HN 0.554 nan 8.370 nan 0.000 0.465 71 V N -0.897 119.087 119.914 0.117 0.000 2.515 71 V HA -0.175 3.945 4.120 0.001 0.000 0.250 71 V C 2.221 178.421 176.094 0.176 0.000 1.058 71 V CA 1.097 63.496 62.300 0.165 0.000 1.064 71 V CB -1.172 30.800 31.823 0.248 0.000 0.675 71 V HN 0.026 nan 8.190 nan 0.000 0.461 72 F N 1.819 121.708 119.950 -0.103 0.000 2.102 72 F HA -0.117 4.410 4.527 0.001 0.000 0.298 72 F C 2.566 178.352 175.800 -0.023 0.000 1.105 72 F CA 2.614 60.437 58.000 -0.296 0.000 1.239 72 F CB -0.249 38.208 39.000 -0.904 0.000 0.991 72 F HN 0.100 nan 8.300 nan 0.000 0.474 73 K N 0.479 120.967 120.400 0.147 0.000 2.057 73 K HA -0.227 4.093 4.320 0.001 0.000 0.207 73 K C 1.911 178.514 176.600 0.006 0.000 1.049 73 K CA 2.028 58.370 56.287 0.091 0.000 0.931 73 K CB -0.303 32.245 32.500 0.080 0.000 0.714 73 K HN 0.411 nan 8.250 nan 0.000 0.440 74 E N 0.197 120.399 120.200 0.003 0.000 2.058 74 E HA -0.201 4.150 4.350 0.001 0.000 0.194 74 E C 1.988 178.539 176.600 -0.080 0.000 0.997 74 E CA 1.391 57.778 56.400 -0.021 0.000 0.801 74 E CB -0.200 29.502 29.700 0.003 0.000 0.746 74 E HN 0.451 nan 8.360 nan 0.000 0.450 75 A N 0.672 123.416 122.820 -0.126 0.000 1.972 75 A HA -0.188 4.133 4.320 0.001 0.000 0.219 75 A C 1.326 178.631 177.584 -0.464 0.000 1.169 75 A CA 1.613 53.483 52.037 -0.278 0.000 0.635 75 A CB -0.573 18.255 19.000 -0.287 0.000 0.810 75 A HN 0.277 nan 8.150 nan 0.000 0.446 76 H N -1.654 117.255 119.070 -0.268 0.000 2.549 76 H HA 0.189 4.746 4.556 0.001 0.000 0.279 76 H C 1.643 176.885 175.328 -0.143 0.000 1.018 76 H CA 0.466 56.364 56.048 -0.250 0.000 1.175 76 H CB 0.321 29.842 29.762 -0.401 0.000 1.485 76 H HN 0.542 nan 8.280 nan 0.000 0.543 77 K N 1.043 121.415 120.400 -0.046 0.000 2.059 77 K HA -0.165 4.156 4.320 0.001 0.000 0.212 77 K C 0.675 177.260 176.600 -0.026 0.000 1.050 77 K CA 1.726 57.997 56.287 -0.027 0.000 0.927 77 K CB 0.163 32.640 32.500 -0.037 0.000 0.714 77 K HN 0.252 nan 8.250 nan 0.000 0.447 78 N N 0.269 118.941 118.700 -0.048 0.000 2.230 78 N HA 0.056 4.797 4.740 0.001 0.000 0.202 78 N C -0.805 174.682 175.510 -0.038 0.000 1.119 78 N CA 0.022 53.047 53.050 -0.042 0.000 0.851 78 N CB 0.871 39.325 38.487 -0.054 0.000 0.990 78 N HN -0.067 nan 8.380 nan 0.000 0.497 79 V N 2.405 122.301 119.914 -0.029 0.000 2.555 79 V HA 0.212 4.332 4.120 0.001 0.000 0.286 79 V C 0.426 176.530 176.094 0.017 0.000 1.044 79 V CA -0.103 62.194 62.300 -0.005 0.000 1.026 79 V CB 0.863 32.710 31.823 0.039 0.000 0.981 79 V HN 0.071 nan 8.190 nan 0.000 0.480 80 R N 4.112 124.623 120.500 0.017 0.000 2.744 80 R HA 0.621 4.962 4.340 0.001 0.000 0.279 80 R C -1.032 175.287 176.300 0.033 0.000 0.977 80 R CA -0.863 55.250 56.100 0.022 0.000 0.906 80 R CB 1.964 32.271 30.300 0.011 0.000 1.197 80 R HN 0.542 nan 8.270 nan 0.000 0.463 81 L N 1.661 122.905 121.223 0.034 0.000 2.379 81 L HA 0.293 4.634 4.340 0.001 0.000 0.269 81 L C 1.664 178.551 176.870 0.029 0.000 1.084 81 L CA -0.481 54.382 54.840 0.038 0.000 0.802 81 L CB 0.817 42.899 42.059 0.039 0.000 1.175 81 L HN 0.496 nan 8.230 nan 0.000 0.448 82 K N 0.937 121.355 120.400 0.030 0.000 2.211 82 K HA -0.165 4.156 4.320 0.001 0.000 0.204 82 K C 1.769 178.381 176.600 0.020 0.000 1.047 82 K CA 1.879 58.181 56.287 0.024 0.000 0.935 82 K CB -0.069 32.446 32.500 0.026 0.000 0.728 82 K HN 0.714 nan 8.250 nan 0.000 0.452 83 S N -0.452 115.261 115.700 0.022 0.000 2.522 83 S HA 0.020 4.491 4.470 0.001 0.000 0.227 83 S C 0.139 174.748 174.600 0.015 0.000 0.986 83 S CA -0.164 58.047 58.200 0.018 0.000 0.929 83 S CB -0.170 63.042 63.200 0.020 0.000 0.769 83 S HN 0.145 nan 8.310 nan 0.000 0.529 84 D N 2.498 122.907 120.400 0.016 0.000 2.339 84 D HA 0.189 4.829 4.640 0.001 0.000 0.245 84 D C 0.477 176.783 176.300 0.009 0.000 1.115 84 D CA -0.318 53.690 54.000 0.012 0.000 0.917 84 D CB 0.690 41.498 40.800 0.013 0.000 1.192 84 D HN -0.006 nan 8.370 nan 0.000 0.428 85 D N 0.216 120.620 120.400 0.007 0.000 2.190 85 D HA -0.163 4.478 4.640 0.001 0.000 0.200 85 D C 0.873 177.176 176.300 0.004 0.000 0.992 85 D CA 1.211 55.214 54.000 0.005 0.000 0.854 85 D CB 0.019 40.821 40.800 0.003 0.000 0.936 85 D HN 0.500 nan 8.370 nan 0.000 0.462 86 D N -1.182 119.220 120.400 0.004 0.000 2.463 86 D HA 0.129 4.770 4.640 0.001 0.000 0.224 86 D C 1.274 177.576 176.300 0.004 0.000 1.174 86 D CA -0.187 53.815 54.000 0.003 0.000 0.829 86 D CB -0.421 40.380 40.800 0.001 0.000 0.993 86 D HN 0.089 nan 8.370 nan 0.000 0.497 87 G N 0.526 109.330 108.800 0.007 0.000 3.448 87 G HA2 -0.022 3.939 3.960 0.001 0.000 0.261 87 G HA3 -0.022 3.939 3.960 0.001 0.000 0.261 87 G C 1.004 175.910 174.900 0.009 0.000 1.173 87 G CA -0.254 44.852 45.100 0.009 0.000 0.835 87 G HN 0.012 nan 8.290 nan 0.000 0.534 88 Q N 0.167 119.971 119.800 0.007 0.000 2.135 88 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 88 Q C 2.281 178.285 176.000 0.007 0.000 0.981 88 Q CA 1.227 57.035 55.803 0.007 0.000 0.856 88 Q CB -0.025 28.716 28.738 0.005 0.000 0.902 88 Q HN 0.301 nan 8.270 nan 0.000 0.425 89 Q N -0.473 119.330 119.800 0.005 0.000 2.451 89 Q HA 0.139 4.480 4.340 0.001 0.000 0.206 89 Q C 0.141 176.145 176.000 0.006 0.000 0.947 89 Q CA 0.150 55.955 55.803 0.004 0.000 0.937 89 Q CB 0.305 29.042 28.738 -0.001 0.000 1.025 89 Q HN 0.146 nan 8.270 nan 0.000 0.511 90 S N 2.745 118.451 115.700 0.010 0.000 2.499 90 S HA 0.198 4.668 4.470 0.001 0.000 0.275 90 S C -1.707 172.906 174.600 0.022 0.000 1.257 90 S CA -1.335 56.875 58.200 0.016 0.000 1.050 90 S CB 0.895 64.107 63.200 0.020 0.000 0.937 90 S HN 0.011 nan 8.310 nan 0.000 0.490 91 P HA 0.184 nan 4.420 nan 0.000 0.249 91 P C -0.173 177.153 177.300 0.044 0.000 1.229 91 P CA 0.165 63.285 63.100 0.032 0.000 0.788 91 P CB -0.116 31.603 31.700 0.032 0.000 1.072 92 I N 0.831 121.431 120.570 0.050 0.000 2.308 92 I HA 0.107 4.278 4.170 0.001 0.000 0.293 92 I C 1.821 177.971 176.117 0.056 0.000 1.078 92 I CA -0.497 60.842 61.300 0.065 0.000 1.292 92 I CB 0.942 38.991 38.000 0.082 0.000 1.423 92 I HN -0.198 nan 8.210 nan 0.000 0.493 93 L N 4.694 125.949 121.223 0.055 0.000 2.095 93 L HA -0.011 4.330 4.340 0.001 0.000 0.204 93 L C 0.894 177.794 176.870 0.050 0.000 1.080 93 L CA 0.773 55.642 54.840 0.047 0.000 0.759 93 L CB -0.350 41.736 42.059 0.044 0.000 0.914 93 L HN 0.812 nan 8.230 nan 0.000 0.439 94 S N -1.017 114.721 115.700 0.063 0.000 2.587 94 S HA 0.422 4.893 4.470 0.001 0.000 0.269 94 S C -1.372 173.279 174.600 0.086 0.000 1.154 94 S CA -1.127 57.112 58.200 0.065 0.000 0.824 94 S CB 1.953 65.187 63.200 0.058 0.000 1.118 94 S HN 0.263 nan 8.310 nan 0.000 0.462 95 N N 0.295 119.046 118.700 0.085 0.000 2.262 95 N HA 0.607 5.347 4.740 0.001 0.000 0.295 95 N C -1.616 173.942 175.510 0.080 0.000 1.161 95 N CA -0.724 52.391 53.050 0.108 0.000 0.767 95 N CB 2.353 40.917 38.487 0.128 0.000 1.499 95 N HN 0.850 nan 8.380 nan 0.000 0.476 96 K N 0.862 121.319 120.400 0.096 0.000 2.501 96 K HA 0.414 4.734 4.320 0.001 0.000 0.252 96 K C -1.673 174.884 176.600 -0.072 0.000 0.934 96 K CA -0.690 55.580 56.287 -0.029 0.000 0.797 96 K CB 2.165 34.641 32.500 -0.040 0.000 1.270 96 K HN 0.381 nan 8.250 nan 0.000 0.431 97 V N 4.801 124.584 119.914 -0.219 0.000 2.439 97 V HA 0.504 4.625 4.120 0.001 0.000 0.282 97 V C -0.760 175.051 176.094 -0.473 0.000 1.039 97 V CA -0.374 61.850 62.300 -0.128 0.000 0.913 97 V CB 0.620 32.451 31.823 0.014 0.000 0.983 97 V HN 0.567 nan 8.190 nan 0.000 0.460 98 F N 3.137 123.098 119.950 0.019 0.000 2.546 98 F HA 0.678 5.205 4.527 0.001 0.000 0.320 98 F C 0.240 175.864 175.800 -0.292 0.000 1.076 98 F CA -0.805 57.107 58.000 -0.146 0.000 0.928 98 F CB 2.059 40.990 39.000 -0.115 0.000 1.189 98 F HN 0.264 nan 8.300 nan 0.000 0.465 99 K N 2.010 122.188 120.400 -0.370 0.000 2.426 99 K HA 0.665 4.986 4.320 0.001 0.000 0.251 99 K C -1.952 174.256 176.600 -0.654 0.000 0.941 99 K CA -1.025 55.029 56.287 -0.389 0.000 0.808 99 K CB 2.682 35.197 32.500 0.025 0.000 1.265 99 K HN 0.527 nan 8.250 nan 0.000 0.432 100 Y N -0.039 120.085 120.300 -0.294 0.000 2.470 100 Y HA 0.158 4.709 4.550 0.001 0.000 0.341 100 Y C -0.742 175.097 175.900 -0.102 0.000 1.021 100 Y CA -1.111 56.899 58.100 -0.150 0.000 1.025 100 Y CB 1.960 40.318 38.460 -0.170 0.000 1.266 100 Y HN 0.601 nan 8.280 nan 0.000 0.448 101 D N 2.416 122.955 120.400 0.231 0.000 2.308 101 D HA 0.380 5.021 4.640 0.001 0.000 0.251 101 D C -0.749 175.677 176.300 0.210 0.000 1.127 101 D CA -0.038 54.131 54.000 0.281 0.000 0.876 101 D CB 0.754 41.729 40.800 0.291 0.000 1.176 101 D HN 0.433 nan 8.370 nan 0.000 0.446 102 I N 4.072 124.745 120.570 0.172 0.000 2.301 102 I HA 0.237 4.408 4.170 0.001 0.000 0.292 102 I C 1.539 177.632 176.117 -0.040 0.000 1.046 102 I CA -0.295 61.039 61.300 0.057 0.000 1.282 102 I CB 1.555 39.559 38.000 0.007 0.000 1.409 102 I HN 0.681 nan 8.210 nan 0.000 0.484 103 G N 5.958 114.748 108.800 -0.017 0.000 2.603 103 G HA2 -0.086 3.875 3.960 0.001 0.000 0.214 103 G HA3 -0.086 3.875 3.960 0.001 0.000 0.214 103 G C -0.050 174.829 174.900 -0.035 0.000 1.140 103 G CA 0.449 45.481 45.100 -0.114 0.000 0.800 103 G HN 0.532 nan 8.290 nan 0.000 0.533 104 Y N -0.448 119.801 120.300 -0.083 0.000 2.521 104 Y HA 0.546 5.096 4.550 0.001 0.000 0.328 104 Y C -1.737 174.211 175.900 0.079 0.000 1.151 104 Y CA -1.436 56.654 58.100 -0.017 0.000 1.054 104 Y CB 1.333 39.790 38.460 -0.005 0.000 1.338 104 Y HN 0.119 nan 8.280 nan 0.000 0.453 105 H N 5.426 123.983 119.070 -0.855 0.000 2.865 105 H HA 0.359 4.916 4.556 0.001 0.000 0.362 105 H C -2.355 172.547 175.328 -0.710 0.000 1.114 105 H CA -0.605 55.106 56.048 -0.561 0.000 1.208 105 H CB 1.979 31.573 29.762 -0.281 0.000 1.727 105 H HN 0.828 nan 8.280 nan 0.000 0.534 106 Y N 4.056 123.804 120.300 -0.922 0.000 2.391 106 Y HA 0.258 4.808 4.550 0.001 0.000 0.341 106 Y C -1.262 174.230 175.900 -0.680 0.000 0.965 106 Y CA -0.567 57.142 58.100 -0.652 0.000 1.067 106 Y CB 1.900 40.255 38.460 -0.175 0.000 1.199 106 Y HN 0.685 nan 8.280 nan 0.000 0.450 107 Q N 6.072 125.443 119.800 -0.714 0.000 2.321 107 Q HA 0.339 4.680 4.340 0.001 0.000 0.270 107 Q C -1.214 174.602 176.000 -0.305 0.000 1.032 107 Q CA -0.914 54.686 55.803 -0.338 0.000 0.784 107 Q CB 1.659 30.258 28.738 -0.231 0.000 1.264 107 Q HN 0.782 nan 8.270 nan 0.000 0.448 108 K N 0.000 120.385 120.400 -0.024 0.000 2.780 108 K HA 0.000 4.321 4.320 0.001 0.000 0.191 108 K CA 0.000 56.304 56.287 0.028 0.000 0.838 108 K CB 0.000 32.574 32.500 0.124 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543