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 2ofy_1_B DATA FIRST_RESID 5 DATA SEQUENCE PLTAEELERG QRLGELLRSA RGDXSXVTVA FDAGISVETL RKIETGRIAT DATA SEQUENCE PAFFTIAAVA RVLDLSLDDV AAVVTFGPVS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.297 177.300 -0.005 0.000 1.155 5 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 5 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 6 L N 0.590 121.810 121.223 -0.005 0.000 2.467 6 L HA 0.462 4.805 4.340 0.005 0.000 0.270 6 L C 0.806 177.671 176.870 -0.008 0.000 1.205 6 L CA 0.854 55.689 54.840 -0.008 0.000 0.828 6 L CB 0.730 42.785 42.059 -0.007 0.000 1.101 6 L HN 0.656 nan 8.230 nan 0.000 0.479 7 T N 2.154 116.701 114.554 -0.011 0.000 2.918 7 T HA 0.478 4.831 4.350 0.005 0.000 0.283 7 T C 1.171 175.864 174.700 -0.012 0.000 1.001 7 T CA -0.035 62.058 62.100 -0.011 0.000 1.041 7 T CB 1.411 70.271 68.868 -0.014 0.000 1.028 7 T HN 0.782 nan 8.240 nan 0.000 0.511 8 A N 2.430 125.245 122.820 -0.009 0.000 1.884 8 A HA -0.134 4.189 4.320 0.005 0.000 0.219 8 A C 2.123 179.699 177.584 -0.012 0.000 1.197 8 A CA 2.131 54.163 52.037 -0.009 0.000 0.637 8 A CB -0.891 18.105 19.000 -0.006 0.000 0.827 8 A HN 0.920 nan 8.150 nan 0.000 0.450 9 E N 0.155 120.345 120.200 -0.016 0.000 2.265 9 E HA -0.212 4.141 4.350 0.005 0.000 0.196 9 E C 1.734 178.315 176.600 -0.032 0.000 0.996 9 E CA 1.508 57.894 56.400 -0.024 0.000 0.832 9 E CB -0.220 29.464 29.700 -0.027 0.000 0.756 9 E HN 0.778 nan 8.360 nan 0.000 0.491 10 E N 0.158 120.342 120.200 -0.027 0.000 2.112 10 E HA -0.121 4.232 4.350 0.005 0.000 0.190 10 E C 2.332 178.919 176.600 -0.022 0.000 0.979 10 E CA 1.146 57.529 56.400 -0.028 0.000 0.814 10 E CB -0.123 29.563 29.700 -0.023 0.000 0.762 10 E HN 0.370 nan 8.360 nan 0.000 0.460 11 L N -0.841 120.373 121.223 -0.016 0.000 2.313 11 L HA 0.113 4.455 4.340 0.005 0.000 0.214 11 L C 2.194 179.057 176.870 -0.012 0.000 1.119 11 L CA 1.131 55.964 54.840 -0.012 0.000 0.809 11 L CB -0.174 41.880 42.059 -0.008 0.000 0.933 11 L HN -0.059 nan 8.230 nan 0.000 0.449 12 E N 1.536 121.728 120.200 -0.014 0.000 2.051 12 E HA -0.265 4.087 4.350 0.005 0.000 0.192 12 E C 2.431 179.021 176.600 -0.017 0.000 0.991 12 E CA 1.727 58.119 56.400 -0.012 0.000 0.799 12 E CB -0.038 29.654 29.700 -0.013 0.000 0.748 12 E HN 0.673 nan 8.360 nan 0.000 0.449 13 R N -0.143 120.341 120.500 -0.028 0.000 2.092 13 R HA -0.044 4.298 4.340 0.005 0.000 0.231 13 R C 2.323 178.608 176.300 -0.024 0.000 1.119 13 R CA 1.409 57.488 56.100 -0.035 0.000 0.970 13 R CB -0.900 29.366 30.300 -0.056 0.000 0.864 13 R HN 0.158 nan 8.270 nan 0.000 0.440 14 G N 1.205 109.993 108.800 -0.019 0.000 2.446 14 G HA2 -0.376 3.587 3.960 0.005 0.000 0.217 14 G HA3 -0.376 3.587 3.960 0.005 0.000 0.217 14 G C 1.453 176.347 174.900 -0.009 0.000 1.168 14 G CA 0.908 46.001 45.100 -0.013 0.000 0.771 14 G HN 0.479 nan 8.290 nan 0.000 0.551 15 Q N -0.104 119.692 119.800 -0.007 0.000 2.084 15 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 15 Q C 2.802 178.801 176.000 -0.002 0.000 0.978 15 Q CA 1.279 57.080 55.803 -0.004 0.000 0.844 15 Q CB -0.075 28.662 28.738 -0.002 0.000 0.898 15 Q HN 0.449 nan 8.270 nan 0.000 0.426 16 R N -0.182 120.316 120.500 -0.003 0.000 2.073 16 R HA -0.172 4.170 4.340 0.005 0.000 0.234 16 R C 2.368 178.667 176.300 -0.000 0.000 1.134 16 R CA 1.318 57.419 56.100 0.000 0.000 0.952 16 R CB -0.659 29.641 30.300 0.000 0.000 0.850 16 R HN 0.271 nan 8.270 nan 0.000 0.433 17 L N 0.762 121.981 121.223 -0.006 0.000 1.990 17 L HA -0.108 4.235 4.340 0.005 0.000 0.213 17 L C 2.196 179.063 176.870 -0.005 0.000 1.072 17 L CA 2.328 57.163 54.840 -0.007 0.000 0.755 17 L CB -1.186 40.866 42.059 -0.012 0.000 0.889 17 L HN 0.225 nan 8.230 nan 0.000 0.432 18 G N -1.517 107.280 108.800 -0.004 0.000 2.418 18 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 18 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 18 G C 1.446 176.346 174.900 -0.001 0.000 1.158 18 G CA 0.721 45.819 45.100 -0.003 0.000 0.771 18 G HN 0.549 nan 8.290 nan 0.000 0.545 19 E N -0.402 119.798 120.200 0.001 0.000 2.110 19 E HA -0.099 4.254 4.350 0.005 0.000 0.193 19 E C 2.360 178.962 176.600 0.004 0.000 0.988 19 E CA 0.670 57.072 56.400 0.003 0.000 0.804 19 E CB -0.135 29.568 29.700 0.005 0.000 0.745 19 E HN 0.346 nan 8.360 nan 0.000 0.458 20 L N 0.813 122.038 121.223 0.004 0.000 2.056 20 L HA -0.132 4.211 4.340 0.005 0.000 0.207 20 L C 2.003 178.875 176.870 0.002 0.000 1.078 20 L CA 1.480 56.323 54.840 0.005 0.000 0.749 20 L CB -0.223 41.839 42.059 0.006 0.000 0.901 20 L HN 0.112 nan 8.230 nan 0.000 0.433 21 L N -0.893 120.329 121.223 -0.001 0.000 2.093 21 L HA -0.175 4.167 4.340 0.005 0.000 0.208 21 L C 2.737 179.607 176.870 0.000 0.000 1.085 21 L CA 1.204 56.042 54.840 -0.003 0.000 0.755 21 L CB -0.544 41.511 42.059 -0.007 0.000 0.904 21 L HN 0.287 nan 8.230 nan 0.000 0.435 22 R N 0.271 120.772 120.500 0.001 0.000 2.081 22 R HA -0.116 4.227 4.340 0.005 0.000 0.235 22 R C 2.330 178.633 176.300 0.004 0.000 1.131 22 R CA 1.996 58.098 56.100 0.003 0.000 0.960 22 R CB -0.693 29.609 30.300 0.003 0.000 0.856 22 R HN 0.092 nan 8.270 nan 0.000 0.436 23 S N 0.019 115.721 115.700 0.004 0.000 2.368 23 S HA -0.098 4.375 4.470 0.005 0.000 0.225 23 S C 1.894 176.497 174.600 0.005 0.000 1.030 23 S CA 1.232 59.435 58.200 0.005 0.000 0.999 23 S CB -0.441 62.762 63.200 0.006 0.000 0.844 23 S HN 0.586 nan 8.310 nan 0.000 0.459 24 A N 1.429 124.252 122.820 0.004 0.000 1.930 24 A HA -0.086 4.237 4.320 0.005 0.000 0.217 24 A C 2.035 179.622 177.584 0.005 0.000 1.175 24 A CA 1.570 53.609 52.037 0.004 0.000 0.627 24 A CB -0.504 18.497 19.000 0.003 0.000 0.815 24 A HN 0.465 nan 8.150 nan 0.000 0.443 25 R N -0.819 119.684 120.500 0.005 0.000 2.096 25 R HA 0.063 4.405 4.340 0.005 0.000 0.235 25 R C 1.652 177.956 176.300 0.006 0.000 1.127 25 R CA 1.350 57.453 56.100 0.006 0.000 0.968 25 R CB -0.601 29.703 30.300 0.007 0.000 0.861 25 R HN 0.629 nan 8.270 nan 0.000 0.440 26 G N 0.830 109.633 108.800 0.005 0.000 2.629 26 G HA2 -0.363 3.600 3.960 0.005 0.000 0.313 26 G HA3 -0.363 3.600 3.960 0.005 0.000 0.313 26 G C -0.474 174.429 174.900 0.005 0.000 1.217 26 G CA 0.600 45.703 45.100 0.005 0.000 0.994 26 G HN 0.496 nan 8.290 nan 0.000 0.549 32 T N -0.730 113.853 114.554 0.048 0.000 2.857 32 T HA -0.093 4.260 4.350 0.005 0.000 0.266 32 T C 1.697 176.469 174.700 0.120 0.000 1.048 32 T CA 1.886 64.030 62.100 0.073 0.000 1.139 32 T CB -0.190 68.696 68.868 0.030 0.000 0.874 32 T HN 0.217 nan 8.240 nan 0.000 0.455 33 V N 2.266 122.226 119.914 0.076 0.000 2.295 33 V HA -0.040 4.082 4.120 0.005 0.000 0.246 33 V C 3.300 179.435 176.094 0.068 0.000 1.049 33 V CA 1.680 64.017 62.300 0.062 0.000 1.024 33 V CB -1.438 30.405 31.823 0.035 0.000 0.648 33 V HN 0.699 nan 8.190 nan 0.000 0.447 34 A N -0.591 122.275 122.820 0.078 0.000 1.902 34 A HA -0.226 4.097 4.320 0.005 0.000 0.217 34 A C 2.111 179.748 177.584 0.089 0.000 1.181 34 A CA 1.955 54.032 52.037 0.067 0.000 0.623 34 A CB -0.685 18.355 19.000 0.067 0.000 0.818 34 A HN 0.528 nan 8.150 nan 0.000 0.443 35 F N 1.119 121.065 119.950 -0.006 0.000 2.146 35 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 35 F C 1.594 177.389 175.800 -0.007 0.000 1.096 35 F CA 2.058 60.055 58.000 -0.006 0.000 1.275 35 F CB -0.199 38.798 39.000 -0.005 0.000 1.008 35 F HN 0.222 nan 8.300 nan 0.000 0.480 36 D N 0.103 120.557 120.400 0.091 0.000 2.224 36 D HA -0.032 4.610 4.640 0.005 0.000 0.205 36 D C 2.165 178.412 176.300 -0.088 0.000 0.965 36 D CA 1.218 55.210 54.000 -0.013 0.000 0.852 36 D CB -0.317 40.531 40.800 0.080 0.000 0.947 36 D HN 0.363 nan 8.370 nan 0.000 0.494 37 A N -0.377 122.407 122.820 -0.060 0.000 2.123 37 A HA 0.386 4.709 4.320 0.005 0.000 0.214 37 A C 1.727 179.253 177.584 -0.096 0.000 1.152 37 A CA 1.048 53.047 52.037 -0.063 0.000 0.728 37 A CB -0.229 18.752 19.000 -0.032 0.000 0.814 37 A HN 0.230 nan 8.150 nan 0.000 0.464 38 G N -0.176 108.539 108.800 -0.142 0.000 2.225 38 G HA2 -0.208 3.754 3.960 0.005 0.000 0.264 38 G HA3 -0.208 3.754 3.960 0.005 0.000 0.264 38 G C 0.096 174.952 174.900 -0.074 0.000 1.060 38 G CA 0.528 45.539 45.100 -0.147 0.000 0.833 38 G HN 1.400 nan 8.290 nan 0.000 0.498 39 I N -2.872 117.674 120.570 -0.040 0.000 3.206 39 I HA 0.901 5.074 4.170 0.005 0.000 0.313 39 I C 0.531 176.653 176.117 0.007 0.000 1.103 39 I CA -0.805 60.487 61.300 -0.013 0.000 0.985 39 I CB 1.951 39.947 38.000 -0.006 0.000 1.240 39 I HN 0.331 nan 8.210 nan 0.000 0.464 40 S N 1.308 117.016 115.700 0.012 0.000 2.601 40 S HA 0.291 4.764 4.470 0.005 0.000 0.271 40 S C 0.893 175.507 174.600 0.024 0.000 1.305 40 S CA -0.673 57.541 58.200 0.022 0.000 1.022 40 S CB 1.747 64.958 63.200 0.018 0.000 0.940 40 S HN 0.542 nan 8.310 nan 0.000 0.525 41 V N 2.016 121.948 119.914 0.029 0.000 2.392 41 V HA -0.161 3.962 4.120 0.005 0.000 0.249 41 V C 2.596 178.700 176.094 0.017 0.000 1.059 41 V CA 2.344 64.659 62.300 0.025 0.000 1.051 41 V CB -1.249 30.589 31.823 0.025 0.000 0.658 41 V HN 0.902 nan 8.190 nan 0.000 0.455 42 E N -0.099 120.110 120.200 0.015 0.000 2.085 42 E HA -0.176 4.177 4.350 0.005 0.000 0.194 42 E C 2.343 178.949 176.600 0.010 0.000 0.994 42 E CA 1.930 58.337 56.400 0.012 0.000 0.801 42 E CB -0.557 29.150 29.700 0.011 0.000 0.743 42 E HN 0.562 nan 8.360 nan 0.000 0.453 43 T N 0.794 115.354 114.554 0.010 0.000 2.708 43 T HA -0.138 4.215 4.350 0.005 0.000 0.266 43 T C 1.722 176.426 174.700 0.007 0.000 1.037 43 T CA 1.024 63.129 62.100 0.008 0.000 1.146 43 T CB -0.326 68.547 68.868 0.009 0.000 0.865 43 T HN 0.036 nan 8.240 nan 0.000 0.435 44 L N 1.168 122.396 121.223 0.008 0.000 2.042 44 L HA 0.004 4.346 4.340 0.005 0.000 0.210 44 L C 2.487 179.360 176.870 0.006 0.000 1.076 44 L CA 1.736 56.579 54.840 0.006 0.000 0.749 44 L CB -0.517 41.549 42.059 0.011 0.000 0.893 44 L HN 0.076 nan 8.230 nan 0.000 0.432 45 R N -0.621 119.884 120.500 0.007 0.000 2.073 45 R HA -0.178 4.165 4.340 0.005 0.000 0.234 45 R C 2.314 178.617 176.300 0.004 0.000 1.134 45 R CA 1.820 57.923 56.100 0.006 0.000 0.952 45 R CB -0.090 30.214 30.300 0.007 0.000 0.850 45 R HN 0.366 nan 8.270 nan 0.000 0.433 46 K N -0.031 120.372 120.400 0.004 0.000 2.057 46 K HA -0.110 4.212 4.320 0.005 0.000 0.207 46 K C 2.060 178.661 176.600 0.002 0.000 1.049 46 K CA 1.405 57.694 56.287 0.003 0.000 0.931 46 K CB -0.092 32.411 32.500 0.004 0.000 0.714 46 K HN 0.206 nan 8.250 nan 0.000 0.440 47 I N 1.235 121.806 120.570 0.001 0.000 2.202 47 I HA -0.246 3.926 4.170 0.005 0.000 0.242 47 I C 2.106 178.222 176.117 -0.002 0.000 1.091 47 I CA 1.344 62.643 61.300 -0.002 0.000 1.368 47 I CB -0.241 37.756 38.000 -0.005 0.000 1.058 47 I HN 0.191 nan 8.210 nan 0.000 0.410 48 E N 0.246 120.446 120.200 -0.001 0.000 2.160 48 E HA -0.215 4.138 4.350 0.005 0.000 0.195 48 E C 1.883 178.484 176.600 0.001 0.000 0.991 48 E CA 1.906 58.306 56.400 0.000 0.000 0.810 48 E CB -0.131 29.570 29.700 0.002 0.000 0.742 48 E HN 0.597 nan 8.360 nan 0.000 0.466 49 T N -3.297 111.257 114.554 0.001 0.000 3.107 49 T HA 0.276 4.628 4.350 0.005 0.000 0.249 49 T C 1.369 176.069 174.700 0.000 0.000 1.096 49 T CA 0.293 62.394 62.100 0.001 0.000 1.012 49 T CB 0.686 69.556 68.868 0.002 0.000 0.977 49 T HN 0.235 nan 8.240 nan 0.000 0.527 50 G N 2.166 110.966 108.800 -0.001 0.000 2.147 50 G HA2 -0.252 3.710 3.960 0.005 0.000 0.244 50 G HA3 -0.252 3.710 3.960 0.005 0.000 0.244 50 G C 0.905 175.804 174.900 -0.002 0.000 1.005 50 G CA 0.022 45.121 45.100 -0.002 0.000 0.713 50 G HN 0.445 nan 8.290 nan 0.000 0.515 51 R N -0.568 119.932 120.500 -0.000 0.000 2.317 51 R HA 0.279 4.622 4.340 0.005 0.000 0.208 51 R C 1.265 177.566 176.300 0.001 0.000 0.914 51 R CA 0.137 56.237 56.100 0.000 0.000 1.060 51 R CB -0.052 30.249 30.300 0.001 0.000 1.015 51 R HN 0.716 nan 8.270 nan 0.000 0.498 52 I N 0.291 120.861 120.570 0.000 0.000 2.315 52 I HA 0.225 4.398 4.170 0.005 0.000 0.291 52 I C 1.197 177.314 176.117 -0.001 0.000 1.006 52 I CA -0.176 61.125 61.300 0.001 0.000 1.265 52 I CB 1.581 39.582 38.000 0.003 0.000 1.387 52 I HN 0.031 nan 8.210 nan 0.000 0.475 53 A N 4.854 127.674 122.820 -0.000 0.000 1.883 53 A HA -0.120 4.203 4.320 0.005 0.000 0.217 53 A C 1.278 178.860 177.584 -0.003 0.000 1.186 53 A CA 2.068 54.103 52.037 -0.002 0.000 0.624 53 A CB -0.703 18.296 19.000 -0.001 0.000 0.822 53 A HN 0.818 nan 8.150 nan 0.000 0.444 54 T N -1.394 113.161 114.554 0.001 0.000 3.133 54 T HA 0.533 4.886 4.350 0.005 0.000 0.368 54 T C -3.005 171.700 174.700 0.008 0.000 1.190 54 T CA -1.667 60.434 62.100 0.002 0.000 1.282 54 T CB 1.242 70.111 68.868 0.002 0.000 1.042 54 T HN 0.137 nan 8.240 nan 0.000 0.536 55 P HA 0.424 nan 4.420 nan 0.000 0.269 55 P C 0.027 177.339 177.300 0.020 0.000 1.209 55 P CA -0.323 62.782 63.100 0.008 0.000 0.776 55 P CB 0.487 32.185 31.700 -0.002 0.000 0.876 56 A N 2.339 125.176 122.820 0.028 0.000 2.388 56 A HA 0.143 4.466 4.320 0.005 0.000 0.257 56 A C 0.997 178.602 177.584 0.035 0.000 1.095 56 A CA -0.494 51.577 52.037 0.056 0.000 0.791 56 A CB -0.454 18.595 19.000 0.082 0.000 1.029 56 A HN 0.609 nan 8.150 nan 0.000 0.489 57 F N 2.364 122.242 119.950 -0.120 0.000 2.065 57 F HA -0.221 4.308 4.527 0.004 0.000 0.298 57 F C 1.390 177.068 175.800 -0.205 0.000 1.112 57 F CA 2.234 60.093 58.000 -0.235 0.000 1.212 57 F CB -0.373 38.349 39.000 -0.463 0.000 0.975 57 F HN 0.583 nan 8.300 nan 0.000 0.476 58 F N 0.219 120.115 119.950 -0.089 0.000 2.407 58 F HA -0.093 4.437 4.527 0.006 0.000 0.299 58 F C 2.476 178.164 175.800 -0.187 0.000 1.097 58 F CA 1.480 59.369 58.000 -0.186 0.000 1.422 58 F CB -1.419 37.583 39.000 0.003 0.000 1.067 58 F HN -0.082 nan 8.300 nan 0.000 0.539 59 T N 0.497 115.068 114.554 0.028 0.000 2.701 59 T HA -0.105 4.248 4.350 0.005 0.000 0.263 59 T C 2.147 176.801 174.700 -0.078 0.000 1.040 59 T CA 1.108 63.202 62.100 -0.011 0.000 1.147 59 T CB -0.178 68.692 68.868 0.004 0.000 0.865 59 T HN -0.016 nan 8.240 nan 0.000 0.426 60 I N 1.911 122.400 120.570 -0.136 0.000 2.226 60 I HA -0.082 4.091 4.170 0.005 0.000 0.245 60 I C 2.923 178.913 176.117 -0.211 0.000 1.100 60 I CA 0.928 62.136 61.300 -0.153 0.000 1.374 60 I CB -1.741 36.169 38.000 -0.151 0.000 1.057 60 I HN 0.170 nan 8.210 nan 0.000 0.413 61 A N 1.039 123.631 122.820 -0.380 0.000 1.908 61 A HA -0.171 4.152 4.320 0.005 0.000 0.218 61 A C 2.586 180.082 177.584 -0.147 0.000 1.181 61 A CA 2.307 54.131 52.037 -0.354 0.000 0.627 61 A CB -0.835 17.821 19.000 -0.572 0.000 0.818 61 A HN 0.421 nan 8.150 nan 0.000 0.445 62 A N -0.724 122.039 122.820 -0.095 0.000 1.873 62 A HA 0.032 4.355 4.320 0.005 0.000 0.215 62 A C 2.244 179.800 177.584 -0.046 0.000 1.186 62 A CA 1.754 53.762 52.037 -0.050 0.000 0.616 62 A CB -0.943 18.036 19.000 -0.035 0.000 0.823 62 A HN 0.405 nan 8.150 nan 0.000 0.442 63 V N -0.007 119.878 119.914 -0.050 0.000 2.295 63 V HA -0.247 3.876 4.120 0.005 0.000 0.246 63 V C 3.071 179.146 176.094 -0.032 0.000 1.049 63 V CA 1.913 64.193 62.300 -0.034 0.000 1.024 63 V CB -1.336 30.469 31.823 -0.030 0.000 0.648 63 V HN 0.613 nan 8.190 nan 0.000 0.447 64 A N 0.090 122.880 122.820 -0.049 0.000 1.908 64 A HA -0.309 4.014 4.320 0.005 0.000 0.218 64 A C 2.396 179.964 177.584 -0.026 0.000 1.181 64 A CA 2.358 54.371 52.037 -0.039 0.000 0.627 64 A CB -0.629 18.338 19.000 -0.055 0.000 0.818 64 A HN 0.505 nan 8.150 nan 0.000 0.445 65 R N -0.526 119.956 120.500 -0.030 0.000 2.080 65 R HA -0.129 4.213 4.340 0.005 0.000 0.236 65 R C 1.953 178.248 176.300 -0.008 0.000 1.137 65 R CA 2.016 58.107 56.100 -0.016 0.000 0.943 65 R CB -0.503 29.787 30.300 -0.017 0.000 0.846 65 R HN 0.301 nan 8.270 nan 0.000 0.431 66 V N 1.069 120.977 119.914 -0.009 0.000 2.407 66 V HA -0.206 3.917 4.120 0.005 0.000 0.248 66 V C 2.014 178.111 176.094 0.004 0.000 1.055 66 V CA 1.535 63.836 62.300 0.001 0.000 1.049 66 V CB -0.268 31.557 31.823 0.004 0.000 0.662 66 V HN 0.366 nan 8.190 nan 0.000 0.455 67 L N -0.227 120.996 121.223 -0.000 0.000 2.592 67 L HA 0.207 4.549 4.340 0.005 0.000 0.227 67 L C 0.833 177.704 176.870 0.002 0.000 1.127 67 L CA 0.352 55.194 54.840 0.002 0.000 0.884 67 L CB -0.340 41.719 42.059 -0.001 0.000 1.065 67 L HN 0.402 nan 8.230 nan 0.000 0.457 68 D N 1.053 121.454 120.400 0.001 0.000 2.716 68 D HA -0.189 4.454 4.640 0.005 0.000 0.239 68 D C -0.626 175.676 176.300 0.004 0.000 1.125 68 D CA 0.660 54.663 54.000 0.004 0.000 0.681 68 D CB -1.034 39.769 40.800 0.006 0.000 1.070 68 D HN 0.173 nan 8.370 nan 0.000 0.432 69 L N 0.036 121.259 121.223 0.000 0.000 2.334 69 L HA 0.475 4.818 4.340 0.005 0.000 0.273 69 L C 0.761 177.633 176.870 0.003 0.000 1.013 69 L CA -1.078 53.763 54.840 0.002 0.000 0.816 69 L CB 1.893 43.950 42.059 -0.002 0.000 1.278 69 L HN 0.063 nan 8.230 nan 0.000 0.431 70 S N 1.591 117.296 115.700 0.010 0.000 2.505 70 S HA 0.244 4.717 4.470 0.005 0.000 0.276 70 S C 1.161 175.770 174.600 0.016 0.000 1.274 70 S CA -0.560 57.650 58.200 0.015 0.000 1.053 70 S CB 0.455 63.667 63.200 0.020 0.000 0.919 70 S HN 0.600 nan 8.310 nan 0.000 0.490 71 L N 3.716 124.949 121.223 0.018 0.000 2.131 71 L HA -0.094 4.249 4.340 0.005 0.000 0.210 71 L C 1.905 178.801 176.870 0.044 0.000 1.092 71 L CA 1.130 55.984 54.840 0.023 0.000 0.759 71 L CB -0.360 41.720 42.059 0.034 0.000 0.903 71 L HN 0.636 nan 8.230 nan 0.000 0.435 72 D N -0.074 120.354 120.400 0.048 0.000 2.117 72 D HA -0.175 4.468 4.640 0.005 0.000 0.197 72 D C 1.731 178.062 176.300 0.052 0.000 0.987 72 D CA 1.159 55.191 54.000 0.053 0.000 0.829 72 D CB -0.139 40.690 40.800 0.047 0.000 0.961 72 D HN 0.295 nan 8.370 nan 0.000 0.460 73 D N 0.198 120.623 120.400 0.042 0.000 2.097 73 D HA -0.103 4.540 4.640 0.005 0.000 0.195 73 D C 2.361 178.687 176.300 0.043 0.000 0.989 73 D CA 0.408 54.433 54.000 0.042 0.000 0.827 73 D CB -0.404 40.414 40.800 0.030 0.000 0.966 73 D HN 0.030 nan 8.370 nan 0.000 0.456 74 V N 1.542 121.474 119.914 0.030 0.000 2.252 74 V HA -0.309 3.813 4.120 0.005 0.000 0.249 74 V C 2.541 178.651 176.094 0.027 0.000 1.056 74 V CA 2.113 64.426 62.300 0.022 0.000 1.022 74 V CB -0.947 30.879 31.823 0.005 0.000 0.641 74 V HN 0.220 nan 8.190 nan 0.000 0.445 75 A N -0.190 122.651 122.820 0.035 0.000 1.908 75 A HA -0.146 4.177 4.320 0.005 0.000 0.218 75 A C 2.404 180.010 177.584 0.036 0.000 1.181 75 A CA 2.239 54.293 52.037 0.028 0.000 0.627 75 A CB -0.818 18.207 19.000 0.042 0.000 0.818 75 A HN 0.628 nan 8.150 nan 0.000 0.445 76 A N -0.442 122.437 122.820 0.098 0.000 1.972 76 A HA 0.042 4.365 4.320 0.005 0.000 0.219 76 A C 2.238 179.957 177.584 0.224 0.000 1.169 76 A CA 2.035 54.204 52.037 0.219 0.000 0.635 76 A CB -0.821 18.294 19.000 0.191 0.000 0.810 76 A HN 1.267 nan 8.150 nan 0.000 0.446 77 V N -1.188 118.793 119.914 0.113 0.000 3.471 77 V HA 0.008 4.130 4.120 0.005 0.000 0.258 77 V C 2.081 178.199 176.094 0.040 0.000 1.192 77 V CA 1.206 63.566 62.300 0.100 0.000 1.116 77 V CB -0.476 31.393 31.823 0.077 0.000 0.792 77 V HN 0.488 nan 8.190 nan 0.000 0.459 78 V N 0.621 120.535 119.914 0.001 0.000 2.343 78 V HA -0.149 3.974 4.120 0.005 0.000 0.247 78 V C 2.612 178.643 176.094 -0.105 0.000 1.051 78 V CA 2.731 65.007 62.300 -0.039 0.000 1.036 78 V CB -2.169 29.629 31.823 -0.041 0.000 0.654 78 V HN 0.687 nan 8.190 nan 0.000 0.451 79 T N -3.239 111.187 114.554 -0.215 0.000 3.067 79 T HA 0.164 4.516 4.350 0.005 0.000 0.261 79 T C 1.247 175.565 174.700 -0.637 0.000 1.110 79 T CA 1.049 62.859 62.100 -0.484 0.000 1.113 79 T CB -0.307 68.153 68.868 -0.679 0.000 0.917 79 T HN 0.485 nan 8.240 nan 0.000 0.499 80 F N 1.376 121.327 119.950 0.002 0.000 2.767 80 F HA 0.552 5.082 4.527 0.005 0.000 0.323 80 F C 1.485 177.286 175.800 0.002 0.000 1.091 80 F CA -0.389 57.612 58.000 0.002 0.000 1.192 80 F CB 0.376 39.378 39.000 0.002 0.000 1.056 80 F HN 0.469 nan 8.300 nan 0.000 0.571 81 G N 1.488 110.366 108.800 0.129 0.000 2.746 81 G HA2 -0.090 3.873 3.960 0.005 0.000 0.685 81 G HA3 -0.090 3.873 3.960 0.005 0.000 0.685 81 G C -2.912 172.041 174.900 0.087 0.000 1.350 81 G CA -1.170 43.981 45.100 0.085 0.000 0.837 81 G HN -0.023 nan 8.290 nan 0.000 0.564 82 P HA 0.503 nan 4.420 nan 0.000 0.277 82 P C 0.795 178.120 177.300 0.041 0.000 1.271 82 P CA 0.145 63.273 63.100 0.046 0.000 0.795 82 P CB 0.665 32.384 31.700 0.031 0.000 1.101 83 V N -2.355 117.577 119.914 0.030 0.000 2.881 83 V HA 0.552 4.675 4.120 0.005 0.000 0.303 83 V C 0.328 176.432 176.094 0.016 0.000 1.070 83 V CA -0.088 62.223 62.300 0.019 0.000 1.074 83 V CB 0.614 32.443 31.823 0.011 0.000 1.012 83 V HN 0.718 nan 8.190 nan 0.000 0.482 84 S N 0.000 115.707 115.700 0.012 0.000 2.498 84 S HA 0.000 4.473 4.470 0.005 0.000 0.327 84 S CA 0.000 58.205 58.200 0.008 0.000 1.107 84 S CB 0.000 63.203 63.200 0.004 0.000 0.593 84 S HN 0.000 nan 8.310 nan 0.000 0.517