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 2wwq_1_Y DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.002 0.000 0.946 6 G CA 0.000 45.101 45.100 0.002 0.000 0.502 7 G N -1.590 107.212 108.800 0.003 0.000 2.296 7 G HA2 -0.023 3.937 3.960 0.000 0.000 0.188 7 G HA3 -0.023 3.937 3.960 0.000 0.000 0.188 7 G C 0.804 175.706 174.900 0.003 0.000 1.000 7 G CA 0.974 46.076 45.100 0.003 0.000 0.672 7 G HN 1.654 nan 8.290 nan 0.000 0.483 8 S N -0.853 114.848 115.700 0.003 0.000 2.787 8 S HA 0.406 4.876 4.470 0.000 0.000 0.255 8 S C 0.905 175.507 174.600 0.003 0.000 1.051 8 S CA 0.932 59.133 58.200 0.002 0.000 1.124 8 S CB 0.954 64.155 63.200 0.002 0.000 1.104 8 S HN 0.599 nan 8.310 nan 0.000 0.623 9 T N 2.475 117.031 114.554 0.003 0.000 3.253 9 T HA 0.229 4.579 4.350 0.000 0.000 0.299 9 T C -0.524 174.177 174.700 0.003 0.000 0.927 9 T CA -0.398 61.703 62.100 0.003 0.000 0.926 9 T CB 0.131 69.000 68.868 0.002 0.000 1.183 9 T HN 0.455 nan 8.240 nan 0.000 0.557 10 R N 0.904 121.406 120.500 0.003 0.000 2.621 10 R HA 0.815 5.155 4.340 0.000 0.000 0.284 10 R C -1.502 174.800 176.300 0.004 0.000 0.998 10 R CA -0.891 55.211 56.100 0.004 0.000 0.895 10 R CB 1.114 31.416 30.300 0.004 0.000 1.195 10 R HN 0.015 nan 8.270 nan 0.000 0.450 11 N N -0.312 118.391 118.700 0.004 0.000 3.243 11 N HA 0.328 5.068 4.740 0.000 0.000 0.280 11 N C 0.243 175.756 175.510 0.006 0.000 1.545 11 N CA -0.534 52.519 53.050 0.005 0.000 0.854 11 N CB 1.045 39.535 38.487 0.005 0.000 1.612 11 N HN 0.610 nan 8.380 nan 0.000 0.577 12 G N -0.351 108.453 108.800 0.007 0.000 2.408 12 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 12 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 12 G C -0.125 174.780 174.900 0.008 0.000 1.156 12 G CA 0.287 45.392 45.100 0.008 0.000 0.793 12 G HN 0.593 nan 8.290 nan 0.000 0.535 13 R N -0.198 120.307 120.500 0.008 0.000 3.416 13 R HA -0.170 4.171 4.340 0.000 0.000 0.263 13 R C -0.932 175.374 176.300 0.009 0.000 1.053 13 R CA 0.917 57.022 56.100 0.008 0.000 0.705 13 R CB -1.945 28.359 30.300 0.007 0.000 1.124 13 R HN 0.506 nan 8.270 nan 0.000 0.444 14 D N -1.757 118.650 120.400 0.011 0.000 2.211 14 D HA 0.097 4.737 4.640 0.000 0.000 0.130 14 D C -0.502 175.806 176.300 0.014 0.000 1.065 14 D CA -0.032 53.976 54.000 0.013 0.000 1.156 14 D CB 0.363 41.170 40.800 0.012 0.000 2.851 14 D HN -0.027 nan 8.370 nan 0.000 0.616 15 S N 1.798 117.507 115.700 0.016 0.000 2.893 15 S HA 0.090 4.560 4.470 0.000 0.000 0.258 15 S C -0.045 174.568 174.600 0.021 0.000 1.034 15 S CA -0.584 57.626 58.200 0.018 0.000 1.167 15 S CB 0.572 63.781 63.200 0.015 0.000 1.137 15 S HN 0.410 nan 8.310 nan 0.000 0.650 16 E N 2.783 122.996 120.200 0.022 0.000 2.900 16 E HA 0.205 4.555 4.350 0.000 0.000 0.259 16 E C 0.404 177.024 176.600 0.032 0.000 0.918 16 E CA 0.768 57.184 56.400 0.026 0.000 0.960 16 E CB 0.017 29.731 29.700 0.024 0.000 0.908 16 E HN 0.652 nan 8.360 nan 0.000 0.511 17 A N 3.035 125.877 122.820 0.037 0.000 2.425 17 A HA -0.113 4.207 4.320 0.000 0.000 0.682 17 A C -0.232 177.380 177.584 0.045 0.000 0.148 17 A CA 0.528 52.594 52.037 0.047 0.000 0.059 17 A CB -0.262 18.771 19.000 0.055 0.000 3.953 17 A HN 0.473 nan 8.150 nan 0.000 0.545 18 K N 0.158 120.584 120.400 0.043 0.000 2.092 18 K HA 0.633 4.953 4.320 0.000 0.000 0.252 18 K C -0.220 176.400 176.600 0.034 0.000 0.988 18 K CA -0.695 55.613 56.287 0.035 0.000 0.837 18 K CB 0.638 33.150 32.500 0.021 0.000 1.493 18 K HN 0.895 nan 8.250 nan 0.000 0.449 19 R N 0.772 121.284 120.500 0.020 0.000 2.438 19 R HA 0.598 4.938 4.340 0.000 0.000 0.287 19 R C -0.199 176.082 176.300 -0.032 0.000 1.077 19 R CA -0.375 55.731 56.100 0.011 0.000 1.034 19 R CB -0.123 30.189 30.300 0.020 0.000 0.993 19 R HN 0.412 nan 8.270 nan 0.000 0.459 20 L N 0.462 121.623 121.223 -0.103 0.000 2.568 20 L HA 0.624 4.964 4.340 0.000 0.000 0.257 20 L C 0.399 176.933 176.870 -0.559 0.000 1.024 20 L CA 0.592 55.292 54.840 -0.234 0.000 0.854 20 L CB 2.363 44.335 42.059 -0.146 0.000 1.460 20 L HN 0.778 nan 8.230 nan 0.000 0.409 21 G N 1.858 110.192 108.800 -0.778 0.000 2.176 21 G HA2 -0.134 3.826 3.960 0.000 0.000 0.252 21 G HA3 -0.134 3.826 3.960 0.000 0.000 0.252 21 G C 0.030 174.676 174.900 -0.423 0.000 1.024 21 G CA 0.260 44.679 45.100 -1.134 0.000 0.755 21 G HN 1.459 nan 8.290 nan 0.000 0.507 22 V N -2.893 116.929 119.914 -0.155 0.000 2.655 22 V HA 0.637 4.757 4.120 0.000 0.000 0.300 22 V C 1.602 177.773 176.094 0.128 0.000 1.044 22 V CA 0.899 63.276 62.300 0.128 0.000 1.095 22 V CB 1.587 33.508 31.823 0.165 0.000 0.952 22 V HN 1.016 nan 8.190 nan 0.000 0.485 23 K N 2.312 122.854 120.400 0.235 0.000 4.998 23 K HA -0.263 4.058 4.320 0.000 0.000 0.444 23 K C 0.422 177.045 176.600 0.039 0.000 0.393 23 K CA 2.177 58.558 56.287 0.156 0.000 1.908 23 K CB -0.740 31.851 32.500 0.151 0.000 0.757 23 K HN 1.070 nan 8.250 nan 0.000 0.588 24 R N 0.264 120.786 120.500 0.037 0.000 2.523 24 R HA 0.458 4.798 4.340 0.000 0.000 0.278 24 R C -0.978 175.390 176.300 0.114 0.000 1.150 24 R CA -0.545 55.591 56.100 0.059 0.000 0.987 24 R CB 0.491 30.826 30.300 0.059 0.000 1.232 24 R HN 0.022 nan 8.270 nan 0.000 0.424 25 F N 1.430 121.382 119.950 0.004 0.000 2.873 25 F HA 0.788 5.315 4.527 0.000 0.000 0.308 25 F C 0.858 176.662 175.800 0.008 0.000 1.354 25 F CA -0.466 57.542 58.000 0.012 0.000 1.037 25 F CB 0.538 39.545 39.000 0.011 0.000 1.860 25 F HN 0.590 nan 8.300 nan 0.000 0.479 26 G N -0.657 108.212 108.800 0.115 0.000 2.616 26 G HA2 0.396 4.356 3.960 0.000 0.000 0.268 26 G HA3 0.396 4.356 3.960 0.000 0.000 0.268 26 G C 0.472 175.360 174.900 -0.021 0.000 1.213 26 G CA -0.127 44.944 45.100 -0.048 0.000 0.926 26 G HN 0.837 nan 8.290 nan 0.000 0.523 27 G N -1.081 107.703 108.800 -0.027 0.000 3.141 27 G HA2 0.356 4.316 3.960 0.000 0.000 0.218 27 G HA3 0.356 4.316 3.960 0.000 0.000 0.218 27 G C 0.328 175.216 174.900 -0.020 0.000 1.170 27 G CA 0.040 45.135 45.100 -0.009 0.000 0.769 27 G HN 0.489 nan 8.290 nan 0.000 0.546 28 E N -0.984 119.192 120.200 -0.042 0.000 2.285 28 E HA 0.520 4.870 4.350 0.000 0.000 0.254 28 E C 1.000 177.585 176.600 -0.025 0.000 1.011 28 E CA -0.600 55.776 56.400 -0.041 0.000 0.873 28 E CB 1.212 30.872 29.700 -0.066 0.000 1.229 28 E HN -0.088 nan 8.360 nan 0.000 0.422 29 S N -0.735 114.956 115.700 -0.016 0.000 2.406 29 S HA 0.112 4.582 4.470 0.000 0.000 0.224 29 S C 0.163 174.786 174.600 0.038 0.000 1.030 29 S CA 0.193 58.399 58.200 0.009 0.000 0.958 29 S CB 0.337 63.542 63.200 0.008 0.000 0.811 29 S HN 0.209 nan 8.310 nan 0.000 0.489 30 V N 2.962 122.888 119.914 0.020 0.000 2.577 30 V HA 0.448 4.568 4.120 0.000 0.000 0.303 30 V C -0.248 175.831 176.094 -0.025 0.000 1.042 30 V CA -0.656 61.676 62.300 0.053 0.000 0.872 30 V CB 1.900 33.734 31.823 0.018 0.000 0.998 30 V HN 0.228 nan 8.190 nan 0.000 0.423 31 L N 3.170 124.385 121.223 -0.014 0.000 2.806 31 L HA 0.703 5.043 4.340 0.000 0.000 0.203 31 L C 1.239 178.110 176.870 0.001 0.000 1.435 31 L CA 0.982 55.740 54.840 -0.136 0.000 2.687 31 L CB 0.007 41.874 42.059 -0.320 0.000 2.525 31 L HN 0.708 nan 8.230 nan 0.000 0.963 32 A N -1.768 121.140 122.820 0.146 0.000 2.504 32 A HA 0.474 4.794 4.320 0.000 0.000 0.233 32 A C 1.032 178.810 177.584 0.323 0.000 1.079 32 A CA 0.962 53.140 52.037 0.236 0.000 1.080 32 A CB -0.331 18.780 19.000 0.186 0.000 1.144 32 A HN 0.767 nan 8.150 nan 0.000 0.491 33 G N 0.795 109.819 108.800 0.373 0.000 2.879 33 G HA2 -0.300 3.661 3.960 0.000 0.000 0.353 33 G HA3 -0.300 3.661 3.960 0.000 0.000 0.353 33 G C 0.474 175.501 174.900 0.212 0.000 1.182 33 G CA 0.991 46.274 45.100 0.305 0.000 0.957 33 G HN 1.541 nan 8.290 nan 0.000 0.587 34 S N -0.009 115.764 115.700 0.121 0.000 2.775 34 S HA 0.509 4.979 4.470 0.000 0.000 0.277 34 S C 0.148 174.808 174.600 0.100 0.000 1.156 34 S CA -0.477 57.763 58.200 0.066 0.000 1.081 34 S CB 1.178 64.433 63.200 0.092 0.000 1.054 34 S HN 0.676 nan 8.310 nan 0.000 0.482 35 I N 3.736 124.369 120.570 0.105 0.000 3.648 35 I HA 0.186 4.356 4.170 0.000 0.000 0.305 35 I C 0.267 176.437 176.117 0.088 0.000 1.345 35 I CA 0.224 61.594 61.300 0.116 0.000 1.325 35 I CB -0.916 37.158 38.000 0.123 0.000 1.188 35 I HN 0.520 nan 8.210 nan 0.000 0.460 36 I N 2.190 122.808 120.570 0.081 0.000 2.692 36 I HA 0.252 4.422 4.170 0.000 0.000 0.284 36 I C 0.298 176.468 176.117 0.088 0.000 1.159 36 I CA -0.312 61.032 61.300 0.072 0.000 1.423 36 I CB 0.246 38.285 38.000 0.065 0.000 1.380 36 I HN 0.084 nan 8.210 nan 0.000 0.580 37 V N 1.749 121.711 119.914 0.081 0.000 3.048 37 V HA 0.577 4.697 4.120 0.000 0.000 0.303 37 V C -0.187 175.955 176.094 0.080 0.000 1.214 37 V CA -1.231 61.125 62.300 0.094 0.000 0.984 37 V CB 1.913 33.781 31.823 0.076 0.000 1.054 37 V HN 0.878 nan 8.190 nan 0.000 0.430 38 R N 0.565 121.125 120.500 0.101 0.000 3.515 38 R HA -0.128 4.212 4.340 0.000 0.000 0.292 38 R C -0.194 176.144 176.300 0.063 0.000 1.148 38 R CA 1.153 57.301 56.100 0.081 0.000 0.786 38 R CB -1.887 28.445 30.300 0.052 0.000 1.327 38 R HN 1.247 nan 8.270 nan 0.000 0.454 39 Q N -1.920 117.925 119.800 0.074 0.000 2.782 39 Q HA 0.634 4.974 4.340 0.000 0.000 0.308 39 Q C -0.015 175.992 176.000 0.011 0.000 0.883 39 Q CA -1.038 54.782 55.803 0.029 0.000 0.755 39 Q CB 0.984 29.738 28.738 0.027 0.000 1.454 39 Q HN 0.088 nan 8.270 nan 0.000 0.452 40 R N -1.898 118.575 120.500 -0.044 0.000 2.258 40 R HA 0.335 4.675 4.340 0.000 0.000 0.188 40 R C -0.274 176.001 176.300 -0.041 0.000 0.793 40 R CA 0.810 56.838 56.100 -0.119 0.000 1.301 40 R CB 0.884 30.986 30.300 -0.330 0.000 1.582 40 R HN 0.932 nan 8.270 nan 0.000 0.448 41 G N -0.568 108.202 108.800 -0.050 0.000 5.070 41 G HA2 0.082 4.043 3.960 0.000 0.000 0.249 41 G HA3 0.082 4.043 3.960 0.000 0.000 0.249 41 G C 0.388 175.245 174.900 -0.072 0.000 0.931 41 G CA 0.071 45.119 45.100 -0.088 0.000 0.753 41 G HN 0.113 nan 8.290 nan 0.000 0.320 42 T N 0.685 115.221 114.554 -0.029 0.000 2.978 42 T HA 0.187 4.537 4.350 0.000 0.000 0.262 42 T C 0.986 175.684 174.700 -0.003 0.000 1.063 42 T CA 0.821 62.912 62.100 -0.014 0.000 1.140 42 T CB 0.232 69.101 68.868 0.002 0.000 0.886 42 T HN 0.077 nan 8.240 nan 0.000 0.470 43 K N -0.206 120.198 120.400 0.007 0.000 2.439 43 K HA 0.648 4.968 4.320 0.000 0.000 0.260 43 K C -1.586 175.002 176.600 -0.020 0.000 1.032 43 K CA -0.833 55.455 56.287 0.003 0.000 0.882 43 K CB 2.335 34.881 32.500 0.077 0.000 1.420 43 K HN 0.158 nan 8.250 nan 0.000 0.455 44 F N 0.798 120.504 119.950 -0.407 0.000 2.628 44 F HA 0.233 4.760 4.527 0.000 0.000 0.309 44 F C -0.627 174.945 175.800 -0.380 0.000 1.108 44 F CA -0.895 56.784 58.000 -0.535 0.000 0.971 44 F CB 1.394 39.814 39.000 -0.967 0.000 1.279 44 F HN 0.641 nan 8.300 nan 0.000 0.441 45 H N 3.066 121.462 119.070 -1.122 0.000 2.683 45 H HA 0.786 5.342 4.556 0.000 0.000 0.339 45 H C -0.869 174.176 175.328 -0.471 0.000 1.081 45 H CA -0.066 55.581 56.048 -0.668 0.000 1.432 45 H CB 1.036 30.415 29.762 -0.639 0.000 1.462 45 H HN 0.832 nan 8.280 nan 0.000 0.557 46 A N 1.933 124.718 122.820 -0.058 0.000 2.608 46 A HA 0.634 4.955 4.320 0.000 0.000 0.292 46 A C 0.114 177.714 177.584 0.028 0.000 1.066 46 A CA -0.593 51.461 52.037 0.029 0.000 0.676 46 A CB 0.641 19.763 19.000 0.204 0.000 1.277 46 A HN 1.784 nan 8.150 nan 0.000 0.413 47 G N -0.001 108.811 108.800 0.019 0.000 2.587 47 G HA2 0.443 4.403 3.960 0.000 0.000 0.245 47 G HA3 0.443 4.403 3.960 0.000 0.000 0.245 47 G C 0.998 175.894 174.900 -0.006 0.000 0.959 47 G CA 1.129 46.231 45.100 0.003 0.000 1.268 47 G HN 2.805 nan 8.290 nan 0.000 0.448 48 A N -0.040 122.779 122.820 -0.002 0.000 2.739 48 A HA -0.002 4.318 4.320 0.000 0.000 0.296 48 A C 0.533 178.108 177.584 -0.014 0.000 1.488 48 A CA 1.863 53.897 52.037 -0.005 0.000 0.746 48 A CB -1.456 17.542 19.000 -0.005 0.000 1.047 48 A HN 2.617 nan 8.150 nan 0.000 0.477 49 N N -1.798 116.888 118.700 -0.024 0.000 2.636 49 N HA 0.535 5.275 4.740 0.000 0.000 0.261 49 N C -0.231 175.217 175.510 -0.102 0.000 1.195 49 N CA 0.354 53.366 53.050 -0.064 0.000 0.902 49 N CB 1.676 40.133 38.487 -0.050 0.000 1.627 49 N HN 0.800 nan 8.380 nan 0.000 0.491 50 V N 1.138 120.879 119.914 -0.287 0.000 3.188 50 V HA 0.407 4.527 4.120 0.000 0.000 0.258 50 V C 1.188 176.681 176.094 -1.001 0.000 1.702 50 V CA 1.154 63.151 62.300 -0.506 0.000 1.020 50 V CB -0.575 31.072 31.823 -0.293 0.000 0.884 50 V HN 1.088 nan 8.190 nan 0.000 0.399 51 G N 0.265 108.463 108.800 -1.004 0.000 2.564 51 G HA2 -0.379 3.581 3.960 0.000 0.000 0.309 51 G HA3 -0.379 3.581 3.960 0.000 0.000 0.309 51 G C 0.849 175.013 174.900 -1.228 0.000 1.320 51 G CA 0.403 44.764 45.100 -1.233 0.000 0.941 51 G HN 1.832 nan 8.290 nan 0.000 0.543 52 C N -0.492 118.494 119.300 -0.524 0.000 4.664 52 C HA 0.098 4.558 4.460 0.000 0.000 0.309 52 C C 1.526 176.549 174.990 0.055 0.000 1.219 52 C CA 0.631 59.563 59.018 -0.143 0.000 2.220 52 C CB -1.984 25.656 27.740 -0.167 0.000 1.206 52 C HN 2.566 nan 8.230 nan 0.000 0.743 53 G N 0.921 109.851 108.800 0.216 0.000 2.785 53 G HA2 0.199 4.159 3.960 0.000 0.000 0.256 53 G HA3 0.199 4.159 3.960 0.000 0.000 0.256 53 G C 0.675 175.564 174.900 -0.019 0.000 1.248 53 G CA 0.372 45.634 45.100 0.271 0.000 0.914 53 G HN 0.958 nan 8.290 nan 0.000 0.580 54 R N -0.564 119.890 120.500 -0.076 0.000 2.096 54 R HA -0.113 4.227 4.340 0.000 0.000 0.235 54 R C 1.547 177.595 176.300 -0.419 0.000 1.127 54 R CA 2.001 57.987 56.100 -0.190 0.000 0.968 54 R CB -0.057 30.189 30.300 -0.091 0.000 0.861 54 R HN 0.668 nan 8.270 nan 0.000 0.440 55 D N -1.855 118.358 120.400 -0.312 0.000 2.363 55 D HA -0.034 4.606 4.640 0.000 0.000 0.214 55 D C -0.496 175.703 176.300 -0.168 0.000 1.093 55 D CA -0.109 53.730 54.000 -0.269 0.000 0.837 55 D CB 0.023 40.785 40.800 -0.062 0.000 0.948 55 D HN 0.333 nan 8.370 nan 0.000 0.507 56 H N -1.463 117.653 119.070 0.076 0.000 3.007 56 H HA -0.118 4.438 4.556 0.000 0.000 0.267 56 H C -0.633 174.736 175.328 0.068 0.000 1.266 56 H CA 0.785 56.873 56.048 0.066 0.000 1.116 56 H CB -2.742 27.056 29.762 0.061 0.000 1.282 56 H HN 0.134 nan 8.280 nan 0.000 0.372 57 T N 3.256 117.898 114.554 0.146 0.000 2.750 57 T HA 0.248 4.598 4.350 0.000 0.000 0.286 57 T C 1.524 176.302 174.700 0.131 0.000 0.911 57 T CA -0.550 61.647 62.100 0.161 0.000 1.130 57 T CB 0.181 69.157 68.868 0.180 0.000 0.873 57 T HN 0.200 nan 8.240 nan 0.000 0.536 58 L N 5.630 126.884 121.223 0.053 0.000 2.891 58 L HA 0.031 4.371 4.340 0.000 0.000 0.290 58 L C 1.036 177.913 176.870 0.012 0.000 1.093 58 L CA 0.128 54.943 54.840 -0.042 0.000 1.108 58 L CB -1.059 41.007 42.059 0.012 0.000 1.488 58 L HN 0.751 nan 8.230 nan 0.000 0.447 59 F N 0.608 120.565 119.950 0.012 0.000 2.678 59 F HA 0.719 5.246 4.527 0.000 0.000 0.305 59 F C 1.160 176.961 175.800 0.002 0.000 1.090 59 F CA -0.233 57.776 58.000 0.015 0.000 1.272 59 F CB -0.038 38.958 39.000 -0.007 0.000 1.060 59 F HN 0.499 nan 8.300 nan 0.000 0.576 60 A N 1.771 124.550 122.820 -0.068 0.000 6.338 60 A HA -0.176 4.144 4.320 0.000 0.000 0.226 60 A C 0.613 178.214 177.584 0.027 0.000 2.343 60 A CA 0.720 52.749 52.037 -0.014 0.000 0.694 60 A CB -1.603 17.432 19.000 0.059 0.000 0.874 60 A HN 0.678 nan 8.150 nan 0.000 0.351 61 K N -1.434 118.995 120.400 0.049 0.000 2.598 61 K HA 0.528 4.849 4.320 0.000 0.000 0.169 61 K C -0.316 176.310 176.600 0.043 0.000 1.370 61 K CA 1.056 57.388 56.287 0.076 0.000 1.121 61 K CB 0.035 32.555 32.500 0.033 0.000 1.178 61 K HN 2.334 nan 8.250 nan 0.000 0.536 62 A N -0.054 122.785 122.820 0.031 0.000 2.564 62 A HA 0.411 4.731 4.320 0.000 0.000 0.291 62 A C -1.132 176.461 177.584 0.015 0.000 1.102 62 A CA -0.546 51.501 52.037 0.017 0.000 0.660 62 A CB 1.179 20.183 19.000 0.007 0.000 1.283 62 A HN 0.131 nan 8.150 nan 0.000 0.430 63 D N -0.042 120.363 120.400 0.008 0.000 2.366 63 D HA 0.292 4.932 4.640 0.000 0.000 0.205 63 D C 1.191 177.496 176.300 0.008 0.000 1.022 63 D CA 1.036 55.040 54.000 0.006 0.000 0.868 63 D CB 0.233 41.033 40.800 0.001 0.000 0.953 63 D HN 0.768 nan 8.370 nan 0.000 0.514 64 G N 0.900 109.703 108.800 0.004 0.000 2.667 64 G HA2 0.233 4.193 3.960 0.000 0.000 0.250 64 G HA3 0.233 4.193 3.960 0.000 0.000 0.250 64 G C 0.192 175.092 174.900 -0.001 0.000 1.212 64 G CA -0.617 44.483 45.100 0.000 0.000 0.874 64 G HN 0.107 nan 8.290 nan 0.000 0.561 65 K N -1.505 118.892 120.400 -0.005 0.000 2.234 65 K HA 0.314 4.634 4.320 0.000 0.000 0.251 65 K C -0.242 176.316 176.600 -0.070 0.000 1.011 65 K CA -0.404 55.873 56.287 -0.018 0.000 0.889 65 K CB 0.456 32.954 32.500 -0.004 0.000 1.011 65 K HN 0.178 nan 8.250 nan 0.000 0.505 66 V N 1.152 120.991 119.914 -0.126 0.000 2.539 66 V HA 0.276 4.396 4.120 0.000 0.000 0.292 66 V C 0.681 176.611 176.094 -0.273 0.000 1.045 66 V CA -0.527 61.582 62.300 -0.317 0.000 0.945 66 V CB 1.180 32.675 31.823 -0.548 0.000 0.993 66 V HN 0.962 nan 8.190 nan 0.000 0.464 67 K N 2.581 122.810 120.400 -0.286 0.000 2.511 67 K HA 0.371 4.691 4.320 0.000 0.000 0.209 67 K C 0.107 176.745 176.600 0.063 0.000 1.301 67 K CA -0.077 56.177 56.287 -0.056 0.000 0.967 67 K CB 0.095 32.577 32.500 -0.030 0.000 1.109 67 K HN 0.489 nan 8.250 nan 0.000 0.561 68 F N 0.728 120.705 119.950 0.045 0.000 2.181 68 F HA -0.286 4.241 4.527 0.000 0.000 0.317 68 F C -0.000 175.846 175.800 0.077 0.000 0.129 68 F CA 1.767 59.809 58.000 0.069 0.000 0.911 68 F CB -1.001 38.033 39.000 0.056 0.000 4.128 68 F HN 0.158 nan 8.300 nan 0.000 0.142 69 E N -0.689 119.718 120.200 0.344 0.000 7.461 69 E HA -0.075 4.275 4.350 0.000 0.000 0.347 69 E C -1.014 175.659 176.600 0.121 0.000 0.709 69 E CA 0.439 56.950 56.400 0.186 0.000 1.497 69 E CB -0.361 29.406 29.700 0.110 0.000 0.917 69 E HN 0.996 nan 8.360 nan 0.000 0.262 70 V N 4.553 124.530 119.914 0.106 0.000 2.814 70 V HA 0.154 4.274 4.120 0.000 0.000 0.307 70 V C 0.093 176.052 176.094 -0.224 0.000 1.089 70 V CA 0.910 63.246 62.300 0.059 0.000 1.212 70 V CB 0.432 32.322 31.823 0.112 0.000 0.912 70 V HN 0.509 nan 8.190 nan 0.000 0.497 71 K N 3.770 123.812 120.400 -0.597 0.000 2.533 71 K HA 0.748 5.068 4.320 0.000 0.000 0.272 71 K C -0.158 176.206 176.600 -0.392 0.000 0.985 71 K CA 0.143 56.091 56.287 -0.565 0.000 0.876 71 K CB 1.635 33.636 32.500 -0.832 0.000 1.452 71 K HN 1.458 nan 8.250 nan 0.000 0.439 72 G N 1.320 110.003 108.800 -0.195 0.000 2.690 72 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 72 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 72 G C -2.808 172.074 174.900 -0.030 0.000 1.277 72 G CA -1.259 43.808 45.100 -0.055 0.000 0.799 72 G HN 0.339 nan 8.290 nan 0.000 0.613 73 P HA 0.120 nan 4.420 nan 0.000 0.250 73 P C 0.848 178.156 177.300 0.013 0.000 1.161 73 P CA 0.533 63.631 63.100 -0.003 0.000 0.863 73 P CB 0.229 31.928 31.700 -0.002 0.000 0.827 74 K N 2.382 122.791 120.400 0.015 0.000 2.326 74 K HA -0.270 4.050 4.320 0.000 0.000 0.145 74 K C 0.067 176.717 176.600 0.085 0.000 1.453 74 K CA 1.173 57.481 56.287 0.036 0.000 0.694 74 K CB -1.420 31.096 32.500 0.028 0.000 0.547 74 K HN 0.698 nan 8.250 nan 0.000 0.982 75 N N 1.157 119.922 118.700 0.108 0.000 4.227 75 N HA -0.087 4.653 4.740 0.000 0.000 0.317 75 N C -0.236 175.415 175.510 0.235 0.000 2.222 75 N CA 0.616 53.747 53.050 0.136 0.000 2.762 75 N CB 0.019 38.593 38.487 0.145 0.000 0.349 75 N HN 0.664 nan 8.380 nan 0.000 0.549 76 R N 0.347 120.893 120.500 0.077 0.000 3.840 76 R HA -0.269 4.072 4.340 0.000 0.000 0.475 76 R C 1.069 177.453 176.300 0.140 0.000 0.241 76 R CA 1.502 57.603 56.100 0.003 0.000 1.492 76 R CB -1.297 28.805 30.300 -0.330 0.000 1.021 76 R HN 0.807 nan 8.270 nan 0.000 0.556 77 K N -0.285 120.212 120.400 0.161 0.000 2.550 77 K HA 0.305 4.625 4.320 0.000 0.000 0.205 77 K C -0.659 176.184 176.600 0.405 0.000 1.429 77 K CA 0.708 57.127 56.287 0.219 0.000 0.997 77 K CB 0.644 33.201 32.500 0.095 0.000 1.328 77 K HN 0.365 nan 8.250 nan 0.000 0.546 78 F N 0.050 120.074 119.950 0.124 0.000 2.173 78 F HA -0.177 4.350 4.527 0.000 0.000 0.366 78 F C -0.333 175.589 175.800 0.203 0.000 1.274 78 F CA 0.559 58.647 58.000 0.148 0.000 1.100 78 F CB -0.486 38.582 39.000 0.114 0.000 3.867 78 F HN 0.039 nan 8.300 nan 0.000 0.352 79 I N 2.633 123.393 120.570 0.316 0.000 2.436 79 I HA 0.673 4.843 4.170 0.000 0.000 0.289 79 I C -0.672 175.500 176.117 0.093 0.000 1.010 79 I CA 0.024 61.452 61.300 0.213 0.000 1.098 79 I CB 1.258 39.335 38.000 0.128 0.000 1.266 79 I HN 0.468 nan 8.210 nan 0.000 0.434 80 S N 7.548 123.237 115.700 -0.019 0.000 2.541 80 S HA 0.631 5.101 4.470 0.000 0.000 0.280 80 S C -0.913 173.625 174.600 -0.103 0.000 1.112 80 S CA -0.574 57.617 58.200 -0.015 0.000 0.925 80 S CB 1.976 65.190 63.200 0.023 0.000 1.067 80 S HN 0.355 nan 8.310 nan 0.000 0.479 81 I N 2.258 122.784 120.570 -0.072 0.000 2.378 81 I HA 0.383 4.553 4.170 0.000 0.000 0.291 81 I C 0.167 176.256 176.117 -0.046 0.000 0.992 81 I CA -0.454 60.801 61.300 -0.076 0.000 1.154 81 I CB 1.525 39.494 38.000 -0.052 0.000 1.315 81 I HN 0.746 nan 8.210 nan 0.000 0.448 82 E N 4.984 125.155 120.200 -0.048 0.000 2.055 82 E HA 0.546 4.897 4.350 0.000 0.000 0.274 82 E C -0.252 176.337 176.600 -0.019 0.000 0.949 82 E CA -0.592 55.791 56.400 -0.028 0.000 0.775 82 E CB 1.209 30.894 29.700 -0.024 0.000 1.097 82 E HN 0.740 nan 8.360 nan 0.000 0.404 83 A N 4.663 127.476 122.820 -0.012 0.000 2.531 83 A HA 0.091 4.412 4.320 0.000 0.000 0.236 83 A C -0.011 177.571 177.584 -0.003 0.000 1.062 83 A CA 0.328 52.361 52.037 -0.006 0.000 0.760 83 A CB 0.378 19.376 19.000 -0.004 0.000 0.995 83 A HN 0.792 nan 8.150 nan 0.000 0.501 84 E N 0.000 120.200 120.200 -0.001 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.401 56.400 0.002 0.000 0.976 84 E CB 0.000 29.703 29.700 0.004 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440