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 2byk_1_D DATA FIRST_RESID 7 DATA SEQUENCE DLNLPNAVIG RLIKEALPES ASVSKEARAA IARAASVFAI FVTSSSTALA DATA SEQUENCE HKQNHKTITA KDILQTLTEL DFESFVPSLT QDLEVYRKVV KE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.014 0.000 2.045 7 D CA 0.000 54.010 54.000 0.016 0.000 0.868 7 D CB 0.000 40.810 40.800 0.016 0.000 0.688 8 L N 0.214 121.447 121.223 0.016 0.000 3.217 8 L HA 0.361 4.701 4.340 0.000 0.000 0.288 8 L C 1.068 177.947 176.870 0.015 0.000 1.202 8 L CA 1.026 55.874 54.840 0.014 0.000 1.027 8 L CB 0.609 42.676 42.059 0.014 0.000 1.427 8 L HN 0.387 nan 8.230 nan 0.000 0.600 9 N N -0.372 118.340 118.700 0.019 0.000 2.482 9 N HA 0.131 4.871 4.740 0.000 0.000 0.179 9 N C 0.138 175.658 175.510 0.016 0.000 1.039 9 N CA 0.249 53.311 53.050 0.020 0.000 0.884 9 N CB 0.955 39.459 38.487 0.029 0.000 1.113 9 N HN 0.207 nan 8.380 nan 0.000 0.440 10 L N 1.899 123.132 121.223 0.015 0.000 2.356 10 L HA 0.512 4.852 4.340 0.000 0.000 0.277 10 L C -2.657 174.216 176.870 0.005 0.000 0.996 10 L CA -1.911 52.934 54.840 0.009 0.000 0.822 10 L CB 2.252 44.314 42.059 0.006 0.000 1.256 10 L HN -0.236 nan 8.230 nan 0.000 0.413 11 P HA 0.134 nan 4.420 nan 0.000 0.269 11 P C -0.111 177.188 177.300 -0.001 0.000 1.215 11 P CA -0.207 62.894 63.100 0.002 0.000 0.780 11 P CB 0.708 32.408 31.700 0.001 0.000 0.898 12 N N 0.615 119.315 118.700 -0.000 0.000 2.512 12 N HA -0.046 4.694 4.740 0.000 0.000 0.183 12 N C 1.445 176.953 175.510 -0.004 0.000 1.073 12 N CA 0.730 53.779 53.050 -0.002 0.000 0.911 12 N CB -0.382 38.105 38.487 -0.001 0.000 0.964 12 N HN 0.387 nan 8.380 nan 0.000 0.447 13 A N -0.671 122.147 122.820 -0.004 0.000 2.123 13 A HA 0.081 4.401 4.320 0.000 0.000 0.214 13 A C 1.900 179.479 177.584 -0.008 0.000 1.152 13 A CA 0.606 52.640 52.037 -0.005 0.000 0.728 13 A CB 0.080 19.078 19.000 -0.004 0.000 0.814 13 A HN 0.103 nan 8.150 nan 0.000 0.464 14 V N -0.352 119.557 119.914 -0.009 0.000 2.521 14 V HA -0.022 4.098 4.120 0.000 0.000 0.239 14 V C 2.164 178.247 176.094 -0.018 0.000 1.053 14 V CA 0.992 63.285 62.300 -0.013 0.000 1.073 14 V CB -0.628 31.188 31.823 -0.011 0.000 0.746 14 V HN 0.493 nan 8.190 nan 0.000 0.476 15 I N 1.506 122.067 120.570 -0.016 0.000 2.657 15 I HA -0.162 4.008 4.170 0.000 0.000 0.261 15 I C 2.319 178.425 176.117 -0.019 0.000 1.212 15 I CA 1.462 62.751 61.300 -0.019 0.000 1.453 15 I CB -0.652 37.340 38.000 -0.013 0.000 1.092 15 I HN 0.442 nan 8.210 nan 0.000 0.452 16 G N 0.686 109.478 108.800 -0.015 0.000 2.404 16 G HA2 -0.143 3.817 3.960 0.000 0.000 0.213 16 G HA3 -0.143 3.817 3.960 0.000 0.000 0.213 16 G C 1.767 176.657 174.900 -0.016 0.000 1.189 16 G CA 0.046 45.138 45.100 -0.013 0.000 0.796 16 G HN 0.250 nan 8.290 nan 0.000 0.532 17 R N -0.577 119.912 120.500 -0.017 0.000 2.148 17 R HA 0.052 4.392 4.340 0.000 0.000 0.227 17 R C 2.407 178.691 176.300 -0.026 0.000 1.103 17 R CA 0.428 56.517 56.100 -0.019 0.000 0.983 17 R CB -0.386 29.903 30.300 -0.018 0.000 0.874 17 R HN 0.243 nan 8.270 nan 0.000 0.451 18 L N 0.856 122.060 121.223 -0.031 0.000 2.005 18 L HA -0.109 4.231 4.340 0.000 0.000 0.207 18 L C 2.149 178.993 176.870 -0.043 0.000 1.072 18 L CA 1.620 56.434 54.840 -0.044 0.000 0.744 18 L CB -0.385 41.644 42.059 -0.050 0.000 0.895 18 L HN 0.100 nan 8.230 nan 0.000 0.433 19 I N -1.087 119.462 120.570 -0.035 0.000 2.394 19 I HA -0.294 3.877 4.170 0.000 0.000 0.251 19 I C 2.192 178.294 176.117 -0.024 0.000 1.136 19 I CA 0.990 62.272 61.300 -0.030 0.000 1.425 19 I CB -0.272 37.714 38.000 -0.022 0.000 1.079 19 I HN 0.255 nan 8.210 nan 0.000 0.425 20 K N 0.727 121.114 120.400 -0.022 0.000 2.155 20 K HA -0.118 4.202 4.320 0.000 0.000 0.203 20 K C 1.727 178.315 176.600 -0.020 0.000 1.052 20 K CA 1.024 57.300 56.287 -0.018 0.000 0.948 20 K CB -0.030 32.461 32.500 -0.016 0.000 0.728 20 K HN 0.349 nan 8.250 nan 0.000 0.448 21 E N 0.082 120.266 120.200 -0.026 0.000 2.427 21 E HA -0.047 4.304 4.350 0.000 0.000 0.196 21 E C 1.393 177.975 176.600 -0.031 0.000 1.028 21 E CA 0.446 56.829 56.400 -0.028 0.000 0.864 21 E CB 0.260 29.939 29.700 -0.035 0.000 0.813 21 E HN 0.282 nan 8.360 nan 0.000 0.514 22 A N 0.378 123.179 122.820 -0.032 0.000 2.252 22 A HA 0.204 4.524 4.320 0.000 0.000 0.213 22 A C 0.767 178.340 177.584 -0.019 0.000 1.188 22 A CA -0.038 51.980 52.037 -0.030 0.000 0.863 22 A CB 0.377 19.354 19.000 -0.039 0.000 0.893 22 A HN 0.022 nan 8.150 nan 0.000 0.495 23 L N 0.098 121.311 121.223 -0.016 0.000 2.334 23 L HA 0.416 4.756 4.340 0.000 0.000 0.270 23 L C -2.404 174.461 176.870 -0.009 0.000 1.018 23 L CA -2.333 52.501 54.840 -0.010 0.000 0.811 23 L CB 1.001 43.055 42.059 -0.009 0.000 1.271 23 L HN -0.046 nan 8.230 nan 0.000 0.443 24 P HA -0.030 nan 4.420 nan 0.000 0.267 24 P C 0.334 177.631 177.300 -0.005 0.000 1.201 24 P CA -0.186 62.911 63.100 -0.005 0.000 0.775 24 P CB 0.410 32.108 31.700 -0.003 0.000 0.854 25 E N 0.522 120.719 120.200 -0.005 0.000 2.271 25 E HA -0.201 4.149 4.350 0.000 0.000 0.209 25 E C 0.685 177.283 176.600 -0.004 0.000 1.046 25 E CA 1.943 58.340 56.400 -0.005 0.000 0.840 25 E CB -0.758 28.940 29.700 -0.004 0.000 0.738 25 E HN 0.386 nan 8.360 nan 0.000 0.470 26 S N -0.710 114.988 115.700 -0.004 0.000 2.819 26 S HA 0.454 4.924 4.470 0.000 0.000 0.249 26 S C 0.417 175.015 174.600 -0.003 0.000 1.030 26 S CA 0.021 58.219 58.200 -0.003 0.000 1.052 26 S CB 0.944 64.142 63.200 -0.002 0.000 1.017 26 S HN 0.400 nan 8.310 nan 0.000 0.576 27 A N 2.400 125.218 122.820 -0.004 0.000 2.366 27 A HA 0.713 5.033 4.320 0.000 0.000 0.250 27 A C 0.634 178.216 177.584 -0.004 0.000 1.099 27 A CA -0.109 51.926 52.037 -0.003 0.000 0.794 27 A CB 0.250 19.248 19.000 -0.004 0.000 1.056 27 A HN 0.549 nan 8.150 nan 0.000 0.499 28 S N -1.518 114.180 115.700 -0.003 0.000 2.651 28 S HA 0.747 5.217 4.470 0.000 0.000 0.279 28 S C -1.169 173.429 174.600 -0.003 0.000 1.148 28 S CA -0.514 57.684 58.200 -0.003 0.000 0.837 28 S CB 1.476 64.674 63.200 -0.002 0.000 1.138 28 S HN 1.260 nan 8.310 nan 0.000 0.478 29 V N 2.095 122.007 119.914 -0.003 0.000 2.569 29 V HA 0.597 4.717 4.120 0.000 0.000 0.301 29 V C 0.407 176.500 176.094 -0.002 0.000 1.044 29 V CA -0.600 61.699 62.300 -0.003 0.000 0.874 29 V CB 1.323 33.144 31.823 -0.004 0.000 1.002 29 V HN 1.184 nan 8.190 nan 0.000 0.424 30 S N 3.635 119.335 115.700 -0.001 0.000 2.580 30 S HA 0.186 4.656 4.470 0.000 0.000 0.266 30 S C 0.924 175.524 174.600 -0.000 0.000 1.354 30 S CA -0.184 58.015 58.200 -0.000 0.000 1.008 30 S CB 0.646 63.846 63.200 0.000 0.000 0.898 30 S HN 0.739 nan 8.310 nan 0.000 0.555 31 K N 0.602 121.002 120.400 -0.000 0.000 2.148 31 K HA -0.105 4.215 4.320 0.000 0.000 0.204 31 K C 2.001 178.601 176.600 0.001 0.000 1.050 31 K CA 1.442 57.728 56.287 -0.000 0.000 0.942 31 K CB -0.198 32.302 32.500 0.000 0.000 0.724 31 K HN 0.695 nan 8.250 nan 0.000 0.446 32 E N 0.852 121.053 120.200 0.001 0.000 2.150 32 E HA -0.096 4.254 4.350 0.000 0.000 0.193 32 E C 1.761 178.362 176.600 0.003 0.000 0.985 32 E CA 1.173 57.574 56.400 0.002 0.000 0.814 32 E CB 0.019 29.721 29.700 0.002 0.000 0.752 32 E HN 0.336 nan 8.360 nan 0.000 0.466 33 A N 0.148 122.969 122.820 0.002 0.000 1.903 33 A HA -0.024 4.296 4.320 0.000 0.000 0.213 33 A C 2.137 179.722 177.584 0.001 0.000 1.185 33 A CA 1.073 53.112 52.037 0.003 0.000 0.628 33 A CB -0.345 18.657 19.000 0.002 0.000 0.830 33 A HN 0.130 nan 8.150 nan 0.000 0.446 34 R N -0.275 120.225 120.500 -0.000 0.000 2.105 34 R HA -0.160 4.180 4.340 0.000 0.000 0.239 34 R C 2.193 178.493 176.300 -0.000 0.000 1.135 34 R CA 1.432 57.531 56.100 -0.002 0.000 0.967 34 R CB -0.283 30.016 30.300 -0.003 0.000 0.861 34 R HN 0.483 nan 8.270 nan 0.000 0.442 35 A N 0.199 123.020 122.820 0.002 0.000 1.897 35 A HA 0.014 4.334 4.320 0.000 0.000 0.215 35 A C 2.261 179.849 177.584 0.006 0.000 1.181 35 A CA 1.260 53.300 52.037 0.004 0.000 0.620 35 A CB -0.528 18.474 19.000 0.004 0.000 0.821 35 A HN 0.468 nan 8.150 nan 0.000 0.443 36 A N 0.007 122.831 122.820 0.006 0.000 1.933 36 A HA -0.058 4.262 4.320 0.000 0.000 0.218 36 A C 2.078 179.669 177.584 0.012 0.000 1.175 36 A CA 1.440 53.483 52.037 0.009 0.000 0.628 36 A CB -0.588 18.417 19.000 0.009 0.000 0.814 36 A HN 0.484 nan 8.150 nan 0.000 0.444 37 I N -0.373 120.201 120.570 0.007 0.000 2.286 37 I HA -0.276 3.894 4.170 0.000 0.000 0.248 37 I C 2.899 179.019 176.117 0.004 0.000 1.115 37 I CA 1.038 62.340 61.300 0.003 0.000 1.392 37 I CB -0.226 37.770 38.000 -0.006 0.000 1.065 37 I HN 0.372 nan 8.210 nan 0.000 0.418 38 A N 0.377 123.200 122.820 0.006 0.000 1.929 38 A HA -0.184 4.136 4.320 0.000 0.000 0.216 38 A C 2.441 180.038 177.584 0.022 0.000 1.176 38 A CA 1.161 53.204 52.037 0.010 0.000 0.628 38 A CB -0.502 18.503 19.000 0.007 0.000 0.816 38 A HN 0.290 nan 8.150 nan 0.000 0.444 39 R N -0.372 120.141 120.500 0.022 0.000 2.075 39 R HA -0.091 4.249 4.340 0.000 0.000 0.232 39 R C 2.297 178.622 176.300 0.042 0.000 1.126 39 R CA 1.341 57.458 56.100 0.027 0.000 0.963 39 R CB -0.333 29.979 30.300 0.020 0.000 0.858 39 R HN 0.450 nan 8.270 nan 0.000 0.435 40 A N 0.598 123.444 122.820 0.043 0.000 1.930 40 A HA -0.053 4.267 4.320 0.000 0.000 0.217 40 A C 2.287 179.933 177.584 0.103 0.000 1.175 40 A CA 1.486 53.562 52.037 0.065 0.000 0.627 40 A CB -0.557 18.474 19.000 0.052 0.000 0.815 40 A HN 0.500 nan 8.150 nan 0.000 0.443 41 A N -0.539 122.323 122.820 0.071 0.000 1.972 41 A HA -0.064 4.256 4.320 0.000 0.000 0.219 41 A C 2.382 180.064 177.584 0.163 0.000 1.169 41 A CA 2.004 54.097 52.037 0.093 0.000 0.635 41 A CB -0.704 18.313 19.000 0.029 0.000 0.810 41 A HN 0.436 nan 8.150 nan 0.000 0.446 42 S N -0.746 115.019 115.700 0.108 0.000 2.406 42 S HA -0.061 4.409 4.470 0.000 0.000 0.228 42 S C 1.773 176.439 174.600 0.109 0.000 1.020 42 S CA 1.228 59.485 58.200 0.095 0.000 0.965 42 S CB -0.153 63.082 63.200 0.059 0.000 0.798 42 S HN 0.349 nan 8.310 nan 0.000 0.488 43 V N 1.074 121.061 119.914 0.122 0.000 2.488 43 V HA -0.047 4.073 4.120 0.000 0.000 0.246 43 V C 1.783 177.991 176.094 0.189 0.000 1.046 43 V CA 1.241 63.611 62.300 0.116 0.000 1.053 43 V CB -0.641 31.226 31.823 0.074 0.000 0.679 43 V HN 0.519 nan 8.190 nan 0.000 0.458 44 F N 2.021 122.022 119.950 0.085 0.000 2.069 44 F HA -0.217 4.310 4.527 0.000 0.000 0.298 44 F C 2.299 178.166 175.800 0.110 0.000 1.113 44 F CA 1.764 59.832 58.000 0.112 0.000 1.214 44 F CB -0.634 38.375 39.000 0.015 0.000 0.978 44 F HN 0.079 nan 8.300 nan 0.000 0.474 45 A N 0.936 123.827 122.820 0.118 0.000 1.883 45 A HA -0.181 4.139 4.320 0.000 0.000 0.217 45 A C 2.335 179.885 177.584 -0.056 0.000 1.186 45 A CA 2.188 54.221 52.037 -0.007 0.000 0.624 45 A CB -1.330 17.729 19.000 0.098 0.000 0.822 45 A HN 0.537 nan 8.150 nan 0.000 0.444 46 I N -2.093 118.492 120.570 0.025 0.000 2.252 46 I HA -0.216 3.954 4.170 0.000 0.000 0.245 46 I C 2.404 178.559 176.117 0.063 0.000 1.102 46 I CA 1.496 62.819 61.300 0.038 0.000 1.385 46 I CB -0.367 37.673 38.000 0.066 0.000 1.064 46 I HN 0.480 nan 8.210 nan 0.000 0.414 47 F N 1.152 121.036 119.950 -0.110 0.000 2.075 47 F HA -0.227 4.300 4.527 0.000 0.000 0.297 47 F C 2.499 178.193 175.800 -0.176 0.000 1.113 47 F CA 1.357 59.289 58.000 -0.115 0.000 1.218 47 F CB 0.027 38.976 39.000 -0.085 0.000 0.984 47 F HN -0.262 nan 8.300 nan 0.000 0.472 48 V N -0.104 119.563 119.914 -0.411 0.000 2.332 48 V HA -0.333 3.787 4.120 0.000 0.000 0.248 48 V C 2.239 178.146 176.094 -0.312 0.000 1.055 48 V CA 2.401 64.400 62.300 -0.502 0.000 1.038 48 V CB -0.980 30.456 31.823 -0.646 0.000 0.651 48 V HN 0.442 nan 8.190 nan 0.000 0.450 49 T N -0.978 113.452 114.554 -0.207 0.000 2.708 49 T HA -0.202 4.148 4.350 0.000 0.000 0.266 49 T C 2.158 176.789 174.700 -0.114 0.000 1.037 49 T CA 1.863 63.889 62.100 -0.124 0.000 1.146 49 T CB -0.287 68.538 68.868 -0.071 0.000 0.865 49 T HN 0.484 nan 8.240 nan 0.000 0.435 50 S N 0.833 116.466 115.700 -0.113 0.000 2.351 50 S HA -0.147 4.323 4.470 0.000 0.000 0.220 50 S C 2.385 176.900 174.600 -0.141 0.000 1.035 50 S CA 1.846 59.995 58.200 -0.085 0.000 1.031 50 S CB -0.575 62.614 63.200 -0.018 0.000 0.928 50 S HN 0.485 nan 8.310 nan 0.000 0.433 51 S N 0.939 116.469 115.700 -0.285 0.000 2.383 51 S HA -0.058 4.412 4.470 0.000 0.000 0.229 51 S C 2.131 176.624 174.600 -0.178 0.000 1.030 51 S CA 1.377 59.396 58.200 -0.302 0.000 1.002 51 S CB -0.437 62.442 63.200 -0.536 0.000 0.829 51 S HN 0.548 nan 8.310 nan 0.000 0.467 52 S N 1.000 116.605 115.700 -0.157 0.000 2.406 52 S HA -0.045 4.425 4.470 0.000 0.000 0.228 52 S C 2.072 176.649 174.600 -0.039 0.000 1.020 52 S CA 1.092 59.239 58.200 -0.089 0.000 0.965 52 S CB -0.468 62.683 63.200 -0.083 0.000 0.798 52 S HN 0.563 nan 8.310 nan 0.000 0.488 53 T N 2.320 116.850 114.554 -0.040 0.000 2.833 53 T HA -0.008 4.342 4.350 0.000 0.000 0.269 53 T C 2.086 176.802 174.700 0.027 0.000 1.054 53 T CA 1.162 63.261 62.100 -0.003 0.000 1.135 53 T CB -0.347 68.510 68.868 -0.017 0.000 0.869 53 T HN 0.451 nan 8.240 nan 0.000 0.466 54 A N 1.324 124.145 122.820 0.002 0.000 1.897 54 A HA 0.066 4.386 4.320 0.000 0.000 0.215 54 A C 2.204 179.808 177.584 0.032 0.000 1.181 54 A CA 1.074 53.131 52.037 0.034 0.000 0.620 54 A CB -0.733 18.265 19.000 -0.003 0.000 0.821 54 A HN 0.403 nan 8.150 nan 0.000 0.443 55 L N 0.123 121.337 121.223 -0.014 0.000 1.970 55 L HA -0.083 4.257 4.340 0.000 0.000 0.212 55 L C 2.621 179.468 176.870 -0.038 0.000 1.071 55 L CA 2.452 57.271 54.840 -0.035 0.000 0.751 55 L CB -1.187 40.846 42.059 -0.043 0.000 0.889 55 L HN 0.353 nan 8.230 nan 0.000 0.432 56 A N -0.813 122.014 122.820 0.013 0.000 1.849 56 A HA -0.384 3.936 4.320 0.000 0.000 0.217 56 A C 2.372 179.947 177.584 -0.015 0.000 1.202 56 A CA 2.196 54.263 52.037 0.050 0.000 0.629 56 A CB -1.510 17.584 19.000 0.156 0.000 0.834 56 A HN 0.812 nan 8.150 nan 0.000 0.447 57 H N -0.105 118.951 119.070 -0.024 0.000 2.431 57 H HA -0.164 4.392 4.556 0.000 0.000 0.297 57 H C 1.925 177.214 175.328 -0.065 0.000 1.115 57 H CA 2.309 58.340 56.048 -0.030 0.000 1.277 57 H CB -0.139 29.612 29.762 -0.017 0.000 1.372 57 H HN 0.555 nan 8.280 nan 0.000 0.516 58 K N 0.021 120.267 120.400 -0.257 0.000 2.031 58 K HA -0.094 4.226 4.320 0.000 0.000 0.205 58 K C 1.827 178.255 176.600 -0.287 0.000 1.049 58 K CA 1.438 57.548 56.287 -0.295 0.000 0.939 58 K CB 0.086 32.497 32.500 -0.148 0.000 0.717 58 K HN 0.468 nan 8.250 nan 0.000 0.438 59 Q N 0.746 120.369 119.800 -0.296 0.000 2.515 59 Q HA -0.017 4.323 4.340 0.000 0.000 0.214 59 Q C -0.532 175.208 176.000 -0.433 0.000 0.971 59 Q CA -0.099 55.486 55.803 -0.362 0.000 0.952 59 Q CB -0.016 28.444 28.738 -0.463 0.000 0.999 59 Q HN 0.282 nan 8.270 nan 0.000 0.524 60 N N 1.489 119.986 118.700 -0.339 0.000 2.621 60 N HA -0.170 4.570 4.740 0.000 0.000 0.269 60 N C -1.777 173.707 175.510 -0.043 0.000 1.154 60 N CA 0.705 53.642 53.050 -0.188 0.000 0.696 60 N CB -1.149 37.265 38.487 -0.121 0.000 0.878 60 N HN 0.509 nan 8.380 nan 0.000 0.550 61 H N 0.180 119.251 119.070 0.002 0.000 2.717 61 H HA 0.226 4.782 4.556 0.000 0.000 0.366 61 H C 0.640 175.994 175.328 0.043 0.000 1.132 61 H CA -1.002 55.056 56.048 0.018 0.000 1.180 61 H CB 1.414 31.182 29.762 0.010 0.000 1.678 61 H HN 0.108 nan 8.280 nan 0.000 0.537 62 K N 0.424 120.917 120.400 0.155 0.000 2.044 62 K HA 0.068 4.389 4.320 0.000 0.000 0.204 62 K C 0.417 177.057 176.600 0.067 0.000 1.049 62 K CA 0.920 57.260 56.287 0.087 0.000 0.945 62 K CB 0.066 32.593 32.500 0.046 0.000 0.724 62 K HN 0.302 nan 8.250 nan 0.000 0.440 63 T N 0.788 115.363 114.554 0.035 0.000 2.940 63 T HA 0.530 4.880 4.350 0.000 0.000 0.288 63 T C 0.089 174.795 174.700 0.010 0.000 1.033 63 T CA -0.816 61.288 62.100 0.007 0.000 1.033 63 T CB 1.494 70.345 68.868 -0.028 0.000 1.079 63 T HN -0.044 nan 8.240 nan 0.000 0.496 64 I N 2.592 123.168 120.570 0.009 0.000 2.428 64 I HA 0.326 4.496 4.170 0.000 0.000 0.289 64 I C 1.091 177.200 176.117 -0.014 0.000 1.019 64 I CA -0.442 60.869 61.300 0.018 0.000 1.351 64 I CB 1.193 39.196 38.000 0.005 0.000 1.412 64 I HN 0.728 nan 8.210 nan 0.000 0.513 65 T N 2.059 116.611 114.554 -0.004 0.000 2.950 65 T HA 0.542 4.892 4.350 0.000 0.000 0.288 65 T C 0.937 175.633 174.700 -0.008 0.000 1.035 65 T CA -0.319 61.767 62.100 -0.023 0.000 1.028 65 T CB 1.909 70.754 68.868 -0.038 0.000 1.109 65 T HN 0.596 nan 8.240 nan 0.000 0.514 66 A N 0.929 123.741 122.820 -0.013 0.000 1.978 66 A HA -0.032 4.288 4.320 0.000 0.000 0.220 66 A C 2.301 179.889 177.584 0.007 0.000 1.170 66 A CA 1.491 53.521 52.037 -0.012 0.000 0.636 66 A CB -0.860 18.131 19.000 -0.014 0.000 0.810 66 A HN 0.923 nan 8.150 nan 0.000 0.448 67 K N -0.362 120.048 120.400 0.017 0.000 2.026 67 K HA -0.164 4.156 4.320 0.000 0.000 0.208 67 K C 1.574 178.193 176.600 0.030 0.000 1.048 67 K CA 1.554 57.859 56.287 0.030 0.000 0.929 67 K CB -0.290 32.236 32.500 0.044 0.000 0.713 67 K HN 0.401 nan 8.250 nan 0.000 0.439 68 D N 0.982 121.406 120.400 0.040 0.000 2.104 68 D HA -0.163 4.477 4.640 0.000 0.000 0.194 68 D C 1.898 178.196 176.300 -0.002 0.000 0.994 68 D CA 1.108 55.126 54.000 0.031 0.000 0.830 68 D CB -0.302 40.532 40.800 0.057 0.000 0.959 68 D HN 0.175 nan 8.370 nan 0.000 0.452 69 I N 0.447 121.012 120.570 -0.008 0.000 2.127 69 I HA -0.255 3.915 4.170 0.000 0.000 0.241 69 I C 2.458 178.572 176.117 -0.005 0.000 1.075 69 I CA 0.843 62.130 61.300 -0.023 0.000 1.334 69 I CB -0.213 37.776 38.000 -0.018 0.000 1.040 69 I HN -0.004 nan 8.210 nan 0.000 0.405 70 L N -0.116 121.117 121.223 0.017 0.000 2.046 70 L HA -0.247 4.093 4.340 0.000 0.000 0.208 70 L C 2.680 179.564 176.870 0.023 0.000 1.077 70 L CA 1.460 56.322 54.840 0.036 0.000 0.747 70 L CB -0.681 41.403 42.059 0.042 0.000 0.896 70 L HN 0.327 nan 8.230 nan 0.000 0.432 71 Q N -0.607 119.200 119.800 0.011 0.000 2.096 71 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 71 Q C 2.180 178.170 176.000 -0.016 0.000 0.982 71 Q CA 2.213 58.016 55.803 -0.000 0.000 0.850 71 Q CB -0.270 28.465 28.738 -0.004 0.000 0.901 71 Q HN 0.496 nan 8.270 nan 0.000 0.422 72 T N 1.341 115.876 114.554 -0.032 0.000 2.708 72 T HA -0.101 4.249 4.350 0.000 0.000 0.266 72 T C 1.836 176.509 174.700 -0.045 0.000 1.037 72 T CA 0.865 62.926 62.100 -0.065 0.000 1.146 72 T CB -0.228 68.575 68.868 -0.110 0.000 0.865 72 T HN 0.187 nan 8.240 nan 0.000 0.435 73 L N 0.805 122.023 121.223 -0.008 0.000 2.187 73 L HA -0.140 4.200 4.340 0.000 0.000 0.213 73 L C 2.794 179.687 176.870 0.039 0.000 1.100 73 L CA 1.072 55.943 54.840 0.050 0.000 0.765 73 L CB -0.912 41.191 42.059 0.073 0.000 0.904 73 L HN 0.318 nan 8.230 nan 0.000 0.437 74 T N -0.957 113.604 114.554 0.012 0.000 2.812 74 T HA -0.141 4.209 4.350 0.000 0.000 0.264 74 T C 1.636 176.317 174.700 -0.032 0.000 1.042 74 T CA 1.088 63.186 62.100 -0.003 0.000 1.140 74 T CB -0.063 68.808 68.868 0.004 0.000 0.870 74 T HN 0.400 nan 8.240 nan 0.000 0.445 75 E N 0.617 120.796 120.200 -0.036 0.000 2.427 75 E HA 0.094 4.444 4.350 0.000 0.000 0.196 75 E C 1.294 177.858 176.600 -0.059 0.000 1.028 75 E CA 0.404 56.776 56.400 -0.047 0.000 0.864 75 E CB -0.024 29.649 29.700 -0.046 0.000 0.813 75 E HN 0.440 nan 8.360 nan 0.000 0.514 76 L N 0.514 121.699 121.223 -0.062 0.000 2.628 76 L HA 0.084 4.424 4.340 0.000 0.000 0.229 76 L C -0.185 176.507 176.870 -0.297 0.000 1.137 76 L CA -0.135 54.660 54.840 -0.074 0.000 0.909 76 L CB 0.240 42.343 42.059 0.074 0.000 1.137 76 L HN -0.036 nan 8.230 nan 0.000 0.470 77 D N -0.968 119.281 120.400 -0.252 0.000 3.090 77 D HA -0.220 4.420 4.640 0.000 0.000 0.215 77 D C 0.217 176.239 176.300 -0.463 0.000 1.140 77 D CA 1.197 54.999 54.000 -0.331 0.000 0.937 77 D CB -1.561 39.025 40.800 -0.357 0.000 1.108 77 D HN 0.297 nan 8.370 nan 0.000 0.420 78 F N 0.776 120.614 119.950 -0.186 0.000 2.837 78 F HA 0.122 4.649 4.527 0.000 0.000 0.298 78 F C 1.957 177.582 175.800 -0.292 0.000 1.161 78 F CA -0.296 57.436 58.000 -0.447 0.000 1.353 78 F CB 0.278 38.768 39.000 -0.849 0.000 0.951 78 F HN -0.046 nan 8.300 nan 0.000 0.508 79 E N -0.437 119.763 120.200 0.001 0.000 2.267 79 E HA -0.233 4.117 4.350 0.000 0.000 0.197 79 E C 1.802 178.480 176.600 0.130 0.000 0.998 79 E CA 1.591 58.023 56.400 0.053 0.000 0.830 79 E CB -0.449 29.263 29.700 0.020 0.000 0.751 79 E HN 0.486 nan 8.360 nan 0.000 0.491 80 S N 0.159 115.977 115.700 0.195 0.000 2.453 80 S HA -0.068 4.402 4.470 0.000 0.000 0.231 80 S C 1.684 176.519 174.600 0.391 0.000 1.005 80 S CA 0.310 58.668 58.200 0.263 0.000 0.949 80 S CB -0.413 62.950 63.200 0.272 0.000 0.774 80 S HN 0.116 nan 8.310 nan 0.000 0.510 81 F N 2.291 122.309 119.950 0.112 0.000 2.113 81 F HA 0.047 4.574 4.527 0.000 0.000 0.297 81 F C 2.637 178.475 175.800 0.063 0.000 1.103 81 F CA -0.519 57.530 58.000 0.081 0.000 1.248 81 F CB -1.498 37.565 39.000 0.103 0.000 0.999 81 F HN 0.020 nan 8.300 nan 0.000 0.475 82 V N 1.215 121.300 119.914 0.285 0.000 2.242 82 V HA -0.357 3.763 4.120 0.000 0.000 0.257 82 V C -0.079 176.083 176.094 0.113 0.000 1.073 82 V CA 2.810 65.207 62.300 0.161 0.000 1.058 82 V CB -2.092 29.801 31.823 0.115 0.000 0.664 82 V HN 0.188 nan 8.190 nan 0.000 0.451 83 P HA -0.202 nan 4.420 nan 0.000 0.214 83 P C 2.161 179.495 177.300 0.056 0.000 1.169 83 P CA 2.471 65.612 63.100 0.069 0.000 0.908 83 P CB -0.200 31.538 31.700 0.064 0.000 0.791 84 S N -1.272 114.460 115.700 0.053 0.000 2.368 84 S HA -0.114 4.356 4.470 0.000 0.000 0.225 84 S C 1.845 176.461 174.600 0.027 0.000 1.030 84 S CA 1.016 59.231 58.200 0.025 0.000 0.999 84 S CB -1.122 62.074 63.200 -0.006 0.000 0.844 84 S HN -0.035 nan 8.310 nan 0.000 0.459 85 L N 0.888 122.140 121.223 0.048 0.000 2.265 85 L HA -0.095 4.245 4.340 0.000 0.000 0.215 85 L C 2.524 179.418 176.870 0.040 0.000 1.117 85 L CA 1.395 56.262 54.840 0.046 0.000 0.782 85 L CB -0.886 41.225 42.059 0.087 0.000 0.914 85 L HN 0.393 nan 8.230 nan 0.000 0.441 86 T N -1.764 112.818 114.554 0.047 0.000 2.896 86 T HA -0.178 4.172 4.350 0.000 0.000 0.263 86 T C 1.876 176.600 174.700 0.040 0.000 1.050 86 T CA 0.709 62.835 62.100 0.043 0.000 1.140 86 T CB -0.058 68.837 68.868 0.044 0.000 0.877 86 T HN 0.274 nan 8.240 nan 0.000 0.457 87 Q N 0.852 120.673 119.800 0.036 0.000 2.124 87 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 87 Q C 1.677 177.700 176.000 0.039 0.000 0.977 87 Q CA 1.385 57.208 55.803 0.033 0.000 0.850 87 Q CB -0.202 28.550 28.738 0.024 0.000 0.901 87 Q HN 0.437 nan 8.270 nan 0.000 0.429 88 D N 0.554 120.975 120.400 0.035 0.000 2.104 88 D HA -0.152 4.488 4.640 0.000 0.000 0.194 88 D C 2.010 178.355 176.300 0.076 0.000 0.994 88 D CA 0.871 54.896 54.000 0.042 0.000 0.830 88 D CB -0.309 40.501 40.800 0.016 0.000 0.959 88 D HN 0.259 nan 8.370 nan 0.000 0.452 89 L N 0.466 121.725 121.223 0.060 0.000 2.265 89 L HA -0.151 4.189 4.340 0.000 0.000 0.215 89 L C 2.278 179.236 176.870 0.146 0.000 1.117 89 L CA 0.903 55.800 54.840 0.094 0.000 0.782 89 L CB -0.161 41.926 42.059 0.048 0.000 0.914 89 L HN 0.024 nan 8.230 nan 0.000 0.441 90 E N -0.586 119.671 120.200 0.096 0.000 2.051 90 E HA -0.143 4.207 4.350 0.000 0.000 0.189 90 E C 2.230 178.875 176.600 0.075 0.000 0.979 90 E CA 0.822 57.268 56.400 0.077 0.000 0.803 90 E CB 0.195 29.924 29.700 0.049 0.000 0.761 90 E HN 0.176 nan 8.360 nan 0.000 0.451 91 V N 0.758 120.719 119.914 0.077 0.000 2.287 91 V HA -0.289 3.831 4.120 0.000 0.000 0.248 91 V C 2.057 178.195 176.094 0.074 0.000 1.053 91 V CA 2.115 64.451 62.300 0.062 0.000 1.027 91 V CB -0.668 31.191 31.823 0.060 0.000 0.646 91 V HN 0.397 nan 8.190 nan 0.000 0.447 92 Y N 1.509 121.811 120.300 0.003 0.000 2.097 92 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 92 Y C 2.718 178.620 175.900 0.002 0.000 1.152 92 Y CA 1.982 60.084 58.100 0.003 0.000 1.136 92 Y CB -0.335 38.127 38.460 0.005 0.000 0.975 92 Y HN 0.050 nan 8.280 nan 0.000 0.498 93 R N 0.285 120.824 120.500 0.065 0.000 2.249 93 R HA -0.168 4.172 4.340 0.000 0.000 0.230 93 R C 2.276 178.521 176.300 -0.091 0.000 1.121 93 R CA 1.565 57.644 56.100 -0.036 0.000 0.997 93 R CB -0.185 30.167 30.300 0.087 0.000 0.867 93 R HN 0.399 nan 8.270 nan 0.000 0.465 94 K N 0.632 120.993 120.400 -0.065 0.000 2.044 94 K HA -0.070 4.250 4.320 0.000 0.000 0.204 94 K C 1.787 178.335 176.600 -0.086 0.000 1.045 94 K CA 1.286 57.540 56.287 -0.056 0.000 0.951 94 K CB 0.194 32.680 32.500 -0.023 0.000 0.738 94 K HN 0.120 nan 8.250 nan 0.000 0.443 95 V N -1.014 118.836 119.914 -0.107 0.000 3.217 95 V HA -0.031 4.089 4.120 0.000 0.000 0.264 95 V C 1.879 177.876 176.094 -0.162 0.000 1.135 95 V CA 0.761 62.997 62.300 -0.108 0.000 1.142 95 V CB 0.039 31.814 31.823 -0.080 0.000 0.754 95 V HN 0.074 nan 8.190 nan 0.000 0.484 96 V N 0.713 120.469 119.914 -0.263 0.000 2.323 96 V HA -0.010 4.110 4.120 0.000 0.000 0.244 96 V C 2.771 178.766 176.094 -0.164 0.000 1.041 96 V CA 2.381 64.499 62.300 -0.302 0.000 1.025 96 V CB -0.717 30.794 31.823 -0.521 0.000 0.656 96 V HN 0.666 nan 8.190 nan 0.000 0.451 97 K N 0.173 120.495 120.400 -0.129 0.000 2.911 97 K HA 0.582 4.902 4.320 0.000 0.000 0.239 97 K C 0.251 176.814 176.600 -0.061 0.000 1.090 97 K CA 0.859 57.100 56.287 -0.077 0.000 1.225 97 K CB -0.776 31.690 32.500 -0.057 0.000 1.087 97 K HN 0.745 nan 8.250 nan 0.000 0.464 98 E N 0.000 120.159 120.200 -0.068 0.000 2.725 98 E HA 0.000 4.350 4.350 0.000 0.000 0.291 98 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 98 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440