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 1upg_1_A DATA FIRST_RESID 12 DATA SEQUENCE VELRPLIGLT RGLPPTDLET ITIDAIRTHR RLVEKADELF QALPETYKTG DATA SEQUENCE QACGGPQHIR YIEASIEXHA QXSALNTLYS ILGFIPKVVV N 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.085 176.094 -0.015 0.000 1.182 12 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 12 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 13 E N 3.561 123.749 120.200 -0.020 0.000 2.051 13 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 13 E C 0.315 176.900 176.600 -0.025 0.000 0.991 13 E CA 1.072 57.459 56.400 -0.023 0.000 0.799 13 E CB 0.383 30.067 29.700 -0.028 0.000 0.748 13 E HN 0.496 nan 8.360 nan 0.000 0.449 14 L N 1.786 122.991 121.223 -0.031 0.000 2.384 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.261 14 L C 1.028 177.882 176.870 -0.028 0.000 1.024 14 L CA -0.546 54.276 54.840 -0.030 0.000 0.899 14 L CB 1.033 43.070 42.059 -0.036 0.000 1.243 14 L HN -0.058 nan 8.230 nan 0.000 0.449 15 R N 1.692 122.179 120.500 -0.021 0.000 2.105 15 R HA -0.106 4.233 4.340 -0.000 0.000 0.239 15 R C -0.659 175.630 176.300 -0.019 0.000 1.135 15 R CA 1.208 57.297 56.100 -0.019 0.000 0.967 15 R CB -1.161 29.131 30.300 -0.014 0.000 0.861 15 R HN 0.459 nan 8.270 nan 0.000 0.442 16 P HA -0.088 nan 4.420 nan 0.000 0.221 16 P C 1.084 178.371 177.300 -0.022 0.000 1.145 16 P CA 0.709 63.798 63.100 -0.019 0.000 0.795 16 P CB 0.013 31.702 31.700 -0.018 0.000 0.775 17 L N -1.478 119.729 121.223 -0.028 0.000 2.275 17 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 17 L C 2.153 179.006 176.870 -0.029 0.000 1.119 17 L CA 1.295 56.116 54.840 -0.032 0.000 0.790 17 L CB -0.982 41.051 42.059 -0.044 0.000 0.919 17 L HN -0.025 nan 8.230 nan 0.000 0.443 18 I N -0.926 119.629 120.570 -0.024 0.000 2.076 18 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 18 I C 2.502 178.609 176.117 -0.017 0.000 1.059 18 I CA 1.688 62.976 61.300 -0.020 0.000 1.317 18 I CB -1.027 36.963 38.000 -0.015 0.000 1.037 18 I HN 0.334 nan 8.210 nan 0.000 0.398 19 G N 0.700 109.492 108.800 -0.014 0.000 2.442 19 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 19 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 19 G C 1.662 176.554 174.900 -0.013 0.000 1.141 19 G CA 0.617 45.710 45.100 -0.012 0.000 0.763 19 G HN 0.264 nan 8.290 nan 0.000 0.554 20 L N 1.644 122.857 121.223 -0.016 0.000 2.131 20 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 20 L C 2.774 179.633 176.870 -0.017 0.000 1.092 20 L CA 2.535 57.365 54.840 -0.017 0.000 0.759 20 L CB -0.458 41.589 42.059 -0.020 0.000 0.903 20 L HN 0.328 nan 8.230 nan 0.000 0.435 21 T N -3.537 111.005 114.554 -0.020 0.000 3.086 21 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 21 T C 1.048 175.739 174.700 -0.015 0.000 1.074 21 T CA -0.492 61.596 62.100 -0.020 0.000 0.988 21 T CB -0.421 68.430 68.868 -0.029 0.000 0.988 21 T HN 0.246 nan 8.240 nan 0.000 0.530 22 R N 0.992 121.484 120.500 -0.012 0.000 2.538 22 R HA 0.361 4.701 4.340 -0.000 0.000 0.282 22 R C 1.533 177.830 176.300 -0.005 0.000 1.009 22 R CA 1.462 57.557 56.100 -0.008 0.000 1.063 22 R CB -0.494 29.802 30.300 -0.006 0.000 0.945 22 R HN 0.453 nan 8.270 nan 0.000 0.414 23 G N 3.162 111.960 108.800 -0.002 0.000 2.225 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 23 G C -0.107 174.794 174.900 0.000 0.000 0.988 23 G CA 0.138 45.238 45.100 -0.000 0.000 0.625 23 G HN 0.554 nan 8.290 nan 0.000 0.527 24 L N 2.657 123.879 121.223 -0.002 0.000 2.453 24 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 24 L C -1.468 175.404 176.870 0.003 0.000 1.182 24 L CA -1.255 53.584 54.840 -0.002 0.000 0.858 24 L CB 0.162 42.216 42.059 -0.007 0.000 1.120 24 L HN 0.008 nan 8.230 nan 0.000 0.474 25 P HA 0.103 nan 4.420 nan 0.000 0.266 25 P C -2.158 175.153 177.300 0.018 0.000 1.195 25 P CA -0.827 62.281 63.100 0.013 0.000 0.768 25 P CB 0.099 31.807 31.700 0.013 0.000 0.838 26 P HA -0.175 nan 4.420 nan 0.000 0.219 26 P C 1.257 178.588 177.300 0.051 0.000 1.146 26 P CA 1.570 64.697 63.100 0.044 0.000 0.808 26 P CB -0.447 31.294 31.700 0.068 0.000 0.779 27 T N -3.697 110.885 114.554 0.045 0.000 2.857 27 T HA -0.105 4.244 4.350 -0.000 0.000 0.266 27 T C 1.438 176.157 174.700 0.031 0.000 1.048 27 T CA 1.179 63.306 62.100 0.047 0.000 1.139 27 T CB -0.975 67.916 68.868 0.038 0.000 0.874 27 T HN -0.008 nan 8.240 nan 0.000 0.455 28 D N 1.246 121.657 120.400 0.019 0.000 2.117 28 D HA 0.012 4.652 4.640 -0.000 0.000 0.198 28 D C 2.014 178.313 176.300 -0.002 0.000 0.982 28 D CA 0.528 54.533 54.000 0.008 0.000 0.828 28 D CB -0.541 40.261 40.800 0.004 0.000 0.967 28 D HN 0.246 nan 8.370 nan 0.000 0.464 29 L N 1.338 122.557 121.223 -0.008 0.000 2.012 29 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 29 L C 2.111 178.954 176.870 -0.044 0.000 1.073 29 L CA 1.890 56.711 54.840 -0.031 0.000 0.748 29 L CB -0.534 41.502 42.059 -0.039 0.000 0.891 29 L HN 0.003 nan 8.230 nan 0.000 0.431 30 E N -1.410 118.779 120.200 -0.019 0.000 2.051 30 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 30 E C 1.929 178.538 176.600 0.015 0.000 0.991 30 E CA 1.885 58.284 56.400 -0.002 0.000 0.799 30 E CB -0.144 29.613 29.700 0.094 0.000 0.748 30 E HN 0.573 nan 8.360 nan 0.000 0.449 31 T N 1.208 115.774 114.554 0.020 0.000 2.665 31 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 31 T C 1.875 176.578 174.700 0.004 0.000 1.035 31 T CA 1.604 63.714 62.100 0.018 0.000 1.151 31 T CB -0.258 68.620 68.868 0.016 0.000 0.862 31 T HN 0.199 nan 8.240 nan 0.000 0.438 32 I N 0.938 121.502 120.570 -0.010 0.000 2.226 32 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 32 I C 2.682 178.779 176.117 -0.032 0.000 1.100 32 I CA 1.176 62.462 61.300 -0.023 0.000 1.374 32 I CB -0.575 37.405 38.000 -0.033 0.000 1.057 32 I HN 0.255 nan 8.210 nan 0.000 0.413 33 T N 0.894 115.424 114.554 -0.039 0.000 2.821 33 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 33 T C 1.898 176.601 174.700 0.006 0.000 1.046 33 T CA 1.191 63.263 62.100 -0.047 0.000 1.139 33 T CB -0.165 68.669 68.868 -0.057 0.000 0.871 33 T HN 0.242 nan 8.240 nan 0.000 0.454 34 I N 1.140 121.726 120.570 0.027 0.000 2.252 34 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 34 I C 2.220 178.358 176.117 0.035 0.000 1.102 34 I CA 1.083 62.413 61.300 0.050 0.000 1.385 34 I CB -0.266 37.765 38.000 0.052 0.000 1.064 34 I HN 0.097 nan 8.210 nan 0.000 0.414 35 D N 1.100 121.510 120.400 0.018 0.000 2.178 35 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 35 D C 2.219 178.524 176.300 0.009 0.000 0.980 35 D CA 1.429 55.437 54.000 0.013 0.000 0.842 35 D CB -0.108 40.694 40.800 0.004 0.000 0.948 35 D HN 0.336 nan 8.370 nan 0.000 0.472 36 A N 0.471 123.287 122.820 -0.007 0.000 1.969 36 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 36 A C 2.326 179.919 177.584 0.015 0.000 1.169 36 A CA 0.583 52.608 52.037 -0.021 0.000 0.635 36 A CB -0.538 18.414 19.000 -0.079 0.000 0.810 36 A HN 0.173 nan 8.150 nan 0.000 0.445 37 I N -0.814 119.778 120.570 0.036 0.000 2.179 37 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 37 I C 2.761 178.940 176.117 0.103 0.000 1.088 37 I CA 1.418 62.773 61.300 0.093 0.000 1.357 37 I CB -0.308 37.762 38.000 0.118 0.000 1.051 37 I HN 0.282 nan 8.210 nan 0.000 0.409 38 R N -0.016 120.523 120.500 0.064 0.000 2.081 38 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 38 R C 2.328 178.650 176.300 0.036 0.000 1.131 38 R CA 1.943 58.071 56.100 0.046 0.000 0.960 38 R CB -0.681 29.638 30.300 0.031 0.000 0.856 38 R HN 0.310 nan 8.270 nan 0.000 0.436 39 T N -0.242 114.333 114.554 0.036 0.000 2.708 39 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 39 T C 1.596 176.312 174.700 0.027 0.000 1.037 39 T CA 1.852 63.965 62.100 0.022 0.000 1.146 39 T CB -0.395 68.483 68.868 0.017 0.000 0.865 39 T HN 0.424 nan 8.240 nan 0.000 0.435 40 H N 1.439 120.493 119.070 -0.026 0.000 2.319 40 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 40 H C 2.413 177.727 175.328 -0.022 0.000 1.092 40 H CA 1.703 57.733 56.048 -0.030 0.000 1.302 40 H CB -0.073 29.674 29.762 -0.024 0.000 1.373 40 H HN 0.184 nan 8.280 nan 0.000 0.497 41 R N -0.197 120.263 120.500 -0.066 0.000 2.096 41 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 41 R C 2.625 178.853 176.300 -0.120 0.000 1.127 41 R CA 1.417 57.450 56.100 -0.111 0.000 0.968 41 R CB -0.208 30.097 30.300 0.009 0.000 0.861 41 R HN 0.357 nan 8.270 nan 0.000 0.440 42 R N 1.094 121.548 120.500 -0.076 0.000 2.075 42 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 42 R C 2.143 178.391 176.300 -0.087 0.000 1.126 42 R CA 1.190 57.254 56.100 -0.061 0.000 0.963 42 R CB -0.186 30.093 30.300 -0.034 0.000 0.858 42 R HN 0.178 nan 8.270 nan 0.000 0.435 43 L N 0.148 121.297 121.223 -0.124 0.000 2.083 43 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 43 L C 2.404 179.165 176.870 -0.183 0.000 1.083 43 L CA 0.817 55.572 54.840 -0.142 0.000 0.752 43 L CB -0.331 41.644 42.059 -0.139 0.000 0.899 43 L HN 0.072 nan 8.230 nan 0.000 0.433 44 V N -0.020 119.727 119.914 -0.277 0.000 2.307 44 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 44 V C 2.488 178.516 176.094 -0.111 0.000 1.045 44 V CA 2.005 64.162 62.300 -0.237 0.000 1.024 44 V CB -0.450 31.185 31.823 -0.314 0.000 0.651 44 V HN 0.506 nan 8.190 nan 0.000 0.449 45 E N 0.410 120.557 120.200 -0.089 0.000 2.085 45 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 45 E C 2.175 178.768 176.600 -0.011 0.000 0.994 45 E CA 1.707 58.085 56.400 -0.036 0.000 0.801 45 E CB -0.057 29.624 29.700 -0.031 0.000 0.743 45 E HN 0.448 nan 8.360 nan 0.000 0.453 46 K N 0.683 121.069 120.400 -0.023 0.000 2.026 46 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 46 K C 1.819 178.442 176.600 0.040 0.000 1.048 46 K CA 1.612 57.900 56.287 0.002 0.000 0.929 46 K CB -0.598 31.892 32.500 -0.016 0.000 0.713 46 K HN 0.182 nan 8.250 nan 0.000 0.439 47 A N 0.869 123.701 122.820 0.020 0.000 1.933 47 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 47 A C 1.705 179.425 177.584 0.227 0.000 1.175 47 A CA 1.993 54.089 52.037 0.098 0.000 0.628 47 A CB -0.690 18.300 19.000 -0.018 0.000 0.814 47 A HN 0.434 nan 8.150 nan 0.000 0.444 48 D N -0.463 120.008 120.400 0.120 0.000 2.097 48 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 48 D C 1.927 178.326 176.300 0.164 0.000 0.989 48 D CA 1.520 55.599 54.000 0.132 0.000 0.827 48 D CB -0.447 40.388 40.800 0.059 0.000 0.966 48 D HN 0.749 nan 8.370 nan 0.000 0.456 49 E N 0.661 120.927 120.200 0.109 0.000 2.058 49 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 49 E C 2.278 178.932 176.600 0.091 0.000 0.997 49 E CA 0.766 57.214 56.400 0.081 0.000 0.801 49 E CB -0.190 29.539 29.700 0.049 0.000 0.746 49 E HN 0.231 nan 8.360 nan 0.000 0.450 50 L N -0.058 121.247 121.223 0.138 0.000 2.093 50 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 50 L C 2.572 179.506 176.870 0.106 0.000 1.085 50 L CA 0.958 55.884 54.840 0.145 0.000 0.755 50 L CB -0.474 41.728 42.059 0.240 0.000 0.904 50 L HN 0.213 nan 8.230 nan 0.000 0.435 51 F N 0.647 120.589 119.950 -0.015 0.000 2.186 51 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 51 F C 2.698 178.406 175.800 -0.153 0.000 1.090 51 F CA 1.384 59.222 58.000 -0.269 0.000 1.307 51 F CB -0.071 38.790 39.000 -0.232 0.000 1.019 51 F HN 0.034 nan 8.300 nan 0.000 0.489 52 Q N 0.072 119.886 119.800 0.024 0.000 2.224 52 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 52 Q C 2.238 178.166 176.000 -0.119 0.000 0.970 52 Q CA 1.220 57.002 55.803 -0.035 0.000 0.865 52 Q CB -0.649 28.120 28.738 0.052 0.000 0.922 52 Q HN 0.499 nan 8.270 nan 0.000 0.445 53 A N -0.013 122.744 122.820 -0.105 0.000 2.208 53 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 53 A C 0.941 178.419 177.584 -0.178 0.000 1.161 53 A CA -0.111 51.861 52.037 -0.109 0.000 0.782 53 A CB -0.150 18.813 19.000 -0.062 0.000 0.816 53 A HN 0.208 nan 8.150 nan 0.000 0.477 54 L N 0.929 121.979 121.223 -0.288 0.000 2.456 54 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 54 L C -2.177 174.545 176.870 -0.247 0.000 1.189 54 L CA -1.809 52.824 54.840 -0.346 0.000 0.846 54 L CB 0.252 42.009 42.059 -0.504 0.000 1.111 54 L HN 0.049 nan 8.230 nan 0.000 0.475 55 P HA -0.065 nan 4.420 nan 0.000 0.266 55 P C 0.369 177.666 177.300 -0.005 0.000 1.193 55 P CA 0.037 63.132 63.100 -0.009 0.000 0.770 55 P CB 0.604 32.387 31.700 0.138 0.000 0.836 56 E N 1.800 121.974 120.200 -0.044 0.000 2.114 56 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 56 E C 1.500 178.058 176.600 -0.069 0.000 1.008 56 E CA 2.565 58.923 56.400 -0.070 0.000 0.810 56 E CB -0.671 28.999 29.700 -0.049 0.000 0.739 56 E HN 0.598 nan 8.360 nan 0.000 0.456 57 T N -2.030 112.485 114.554 -0.066 0.000 2.803 57 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 57 T C 1.634 176.179 174.700 -0.258 0.000 1.052 57 T CA 1.536 63.537 62.100 -0.166 0.000 1.136 57 T CB -0.648 68.077 68.868 -0.237 0.000 0.864 57 T HN 0.255 nan 8.240 nan 0.000 0.467 58 Y N 1.745 121.912 120.300 -0.223 0.000 2.395 58 Y HA 0.254 4.804 4.550 -0.000 0.000 0.293 58 Y C 2.635 178.364 175.900 -0.284 0.000 1.123 58 Y CA 0.328 58.233 58.100 -0.326 0.000 1.227 58 Y CB -0.183 38.025 38.460 -0.421 0.000 1.012 58 Y HN 0.168 nan 8.280 nan 0.000 0.552 59 K N -0.399 119.907 120.400 -0.157 0.000 2.097 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 59 K C 1.795 178.434 176.600 0.065 0.000 1.050 59 K CA 1.839 58.005 56.287 -0.202 0.000 0.938 59 K CB -0.360 31.926 32.500 -0.357 0.000 0.718 59 K HN 0.373 nan 8.250 nan 0.000 0.442 60 T N -3.003 111.553 114.554 0.004 0.000 3.107 60 T HA 0.194 4.543 4.350 -0.000 0.000 0.249 60 T C 1.322 176.033 174.700 0.018 0.000 1.096 60 T CA 0.365 62.481 62.100 0.028 0.000 1.012 60 T CB 0.508 69.373 68.868 -0.006 0.000 0.977 60 T HN 0.341 nan 8.240 nan 0.000 0.527 61 G N 1.468 110.266 108.800 -0.003 0.000 2.159 61 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.256 61 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.256 61 G C 0.774 175.633 174.900 -0.069 0.000 0.977 61 G CA 0.448 45.542 45.100 -0.010 0.000 0.652 61 G HN 0.556 nan 8.290 nan 0.000 0.531 62 Q N -0.297 119.436 119.800 -0.112 0.000 2.124 62 Q HA 0.300 4.640 4.340 -0.000 0.000 0.202 62 Q C 1.566 177.448 176.000 -0.196 0.000 0.977 62 Q CA 1.469 57.194 55.803 -0.130 0.000 0.850 62 Q CB 0.001 28.658 28.738 -0.136 0.000 0.901 62 Q HN 1.069 nan 8.270 nan 0.000 0.429 63 A N -0.068 122.541 122.820 -0.351 0.000 2.423 63 A HA 0.692 5.012 4.320 -0.000 0.000 0.304 63 A C -0.745 176.542 177.584 -0.495 0.000 1.104 63 A CA -0.526 51.215 52.037 -0.494 0.000 0.757 63 A CB 1.489 19.965 19.000 -0.874 0.000 1.313 63 A HN 0.433 nan 8.150 nan 0.000 0.423 64 C N -1.512 117.631 119.300 -0.260 0.000 3.312 64 C HA 0.986 5.446 4.460 -0.000 0.000 0.332 64 C C 0.295 175.475 174.990 0.317 0.000 1.340 64 C CA -0.052 59.008 59.018 0.071 0.000 1.265 64 C CB 0.854 28.729 27.740 0.225 0.000 1.563 64 C HN 3.031 nan 8.230 nan 0.000 0.471 65 G N -0.003 109.188 108.800 0.651 0.000 2.663 65 G HA2 0.627 4.587 3.960 -0.000 0.000 0.686 65 G HA3 0.627 4.587 3.960 -0.000 0.000 0.686 65 G C 0.379 175.496 174.900 0.362 0.000 1.288 65 G CA 0.636 45.965 45.100 0.381 0.000 0.836 65 G HN 3.451 nan 8.290 nan 0.000 0.584 66 G N -0.845 108.077 108.800 0.204 0.000 2.699 66 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 66 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 66 G C -1.137 173.818 174.900 0.091 0.000 1.301 66 G CA 0.438 45.619 45.100 0.136 0.000 0.816 66 G HN 1.067 nan 8.290 nan 0.000 0.595 67 P HA -0.108 nan 4.420 nan 0.000 0.215 67 P C 1.865 179.173 177.300 0.013 0.000 1.153 67 P CA 1.864 64.978 63.100 0.024 0.000 0.853 67 P CB 0.066 31.774 31.700 0.012 0.000 0.788 68 Q N -1.149 118.638 119.800 -0.022 0.000 2.050 68 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 68 Q C 2.284 178.294 176.000 0.018 0.000 0.980 68 Q CA 1.521 57.293 55.803 -0.051 0.000 0.840 68 Q CB -0.549 28.099 28.738 -0.150 0.000 0.898 68 Q HN 0.375 nan 8.270 nan 0.000 0.424 69 H N -0.271 118.722 119.070 -0.129 0.000 2.353 69 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 69 H C 2.087 177.497 175.328 0.137 0.000 1.090 69 H CA 1.421 57.477 56.048 0.013 0.000 1.327 69 H CB 0.065 29.879 29.762 0.087 0.000 1.383 69 H HN 0.309 nan 8.280 nan 0.000 0.508 70 I N 0.406 120.989 120.570 0.021 0.000 2.226 70 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 70 I C 2.883 178.986 176.117 -0.022 0.000 1.100 70 I CA 1.080 62.354 61.300 -0.043 0.000 1.374 70 I CB -0.299 37.694 38.000 -0.011 0.000 1.057 70 I HN 0.220 nan 8.210 nan 0.000 0.413 71 R N 0.206 120.719 120.500 0.021 0.000 2.096 71 R HA -0.256 4.084 4.340 -0.000 0.000 0.235 71 R C 2.536 178.861 176.300 0.043 0.000 1.127 71 R CA 1.814 57.928 56.100 0.023 0.000 0.968 71 R CB -0.396 29.924 30.300 0.033 0.000 0.861 71 R HN 0.407 nan 8.270 nan 0.000 0.440 72 Y N 0.793 121.093 120.300 0.000 0.000 2.200 72 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 72 Y C 1.789 177.702 175.900 0.020 0.000 1.137 72 Y CA 1.403 59.529 58.100 0.044 0.000 1.163 72 Y CB -0.251 38.286 38.460 0.128 0.000 0.988 72 Y HN -0.004 nan 8.280 nan 0.000 0.518 73 I N 0.489 120.881 120.570 -0.296 0.000 2.208 73 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 73 I C 2.246 178.204 176.117 -0.265 0.000 1.097 73 I CA 1.855 62.937 61.300 -0.363 0.000 1.363 73 I CB -0.400 37.465 38.000 -0.225 0.000 1.051 73 I HN 0.335 nan 8.210 nan 0.000 0.413 74 E N 0.820 120.919 120.200 -0.168 0.000 2.077 74 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 74 E C 2.357 178.881 176.600 -0.126 0.000 0.989 74 E CA 1.259 57.592 56.400 -0.111 0.000 0.800 74 E CB -0.181 29.479 29.700 -0.067 0.000 0.746 74 E HN 0.517 nan 8.360 nan 0.000 0.452 75 A N 0.990 123.719 122.820 -0.152 0.000 1.902 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 2.336 179.798 177.584 -0.205 0.000 1.181 75 A CA 1.739 53.691 52.037 -0.142 0.000 0.623 75 A CB -0.429 18.516 19.000 -0.091 0.000 0.818 75 A HN 0.131 nan 8.150 nan 0.000 0.443 76 S N -0.186 115.313 115.700 -0.336 0.000 2.383 76 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 76 S C 1.775 176.270 174.600 -0.176 0.000 1.026 76 S CA 1.320 59.320 58.200 -0.333 0.000 0.981 76 S CB -0.468 62.476 63.200 -0.428 0.000 0.818 76 S HN 0.537 nan 8.310 nan 0.000 0.472 77 I N 1.360 121.879 120.570 -0.085 0.000 2.226 77 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 77 I C 1.721 177.832 176.117 -0.009 0.000 1.100 77 I CA 0.865 62.172 61.300 0.012 0.000 1.374 77 I CB -0.209 37.780 38.000 -0.018 0.000 1.057 77 I HN 0.390 nan 8.210 nan 0.000 0.413 81 A N 1.685 124.568 122.820 0.104 0.000 1.883 81 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 81 A C 1.674 179.269 177.584 0.019 0.000 1.186 81 A CA 1.971 54.034 52.037 0.042 0.000 0.624 81 A CB -0.464 18.548 19.000 0.020 0.000 0.822 81 A HN 0.364 nan 8.150 nan 0.000 0.444 85 A N 1.956 124.722 122.820 -0.090 0.000 1.902 85 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 85 A C 1.987 179.456 177.584 -0.192 0.000 1.181 85 A CA 1.826 53.797 52.037 -0.111 0.000 0.623 85 A CB -0.858 18.091 19.000 -0.085 0.000 0.818 85 A HN 0.655 nan 8.150 nan 0.000 0.443 86 L N 0.544 121.616 121.223 -0.253 0.000 2.017 86 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 86 L C 1.832 178.307 176.870 -0.659 0.000 1.073 86 L CA 2.441 57.004 54.840 -0.462 0.000 0.745 86 L CB -1.096 40.688 42.059 -0.459 0.000 0.894 86 L HN 0.475 nan 8.230 nan 0.000 0.432 87 N N -1.602 116.860 118.700 -0.397 0.000 2.149 87 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 87 N C 1.509 176.934 175.510 -0.140 0.000 1.019 87 N CA 1.853 54.772 53.050 -0.218 0.000 0.857 87 N CB -0.115 38.337 38.487 -0.058 0.000 0.997 87 N HN 0.411 nan 8.380 nan 0.000 0.426 88 T N 0.751 115.216 114.554 -0.148 0.000 2.788 88 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 88 T C 1.858 176.491 174.700 -0.111 0.000 1.044 88 T CA 0.704 62.746 62.100 -0.097 0.000 1.139 88 T CB -0.210 68.608 68.868 -0.084 0.000 0.867 88 T HN 0.174 nan 8.240 nan 0.000 0.454 89 L N -0.352 120.754 121.223 -0.196 0.000 2.083 89 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 89 L C 2.450 179.251 176.870 -0.115 0.000 1.083 89 L CA 1.278 56.008 54.840 -0.184 0.000 0.752 89 L CB -0.563 41.344 42.059 -0.254 0.000 0.899 89 L HN 0.257 nan 8.230 nan 0.000 0.433 90 Y N -0.217 120.015 120.300 -0.113 0.000 2.181 90 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 90 Y C 2.958 178.795 175.900 -0.104 0.000 1.146 90 Y CA 0.886 58.910 58.100 -0.127 0.000 1.164 90 Y CB -1.020 37.391 38.460 -0.082 0.000 0.982 90 Y HN 0.103 nan 8.280 nan 0.000 0.515 91 S N 0.071 115.820 115.700 0.082 0.000 2.382 91 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 91 S C 2.114 176.716 174.600 0.004 0.000 1.027 91 S CA 1.456 59.677 58.200 0.035 0.000 0.991 91 S CB -0.484 62.728 63.200 0.020 0.000 0.823 91 S HN 0.363 nan 8.310 nan 0.000 0.469 92 I N 0.649 121.206 120.570 -0.022 0.000 2.333 92 I HA -0.098 4.072 4.170 -0.000 0.000 0.246 92 I C 2.239 178.325 176.117 -0.053 0.000 1.106 92 I CA 0.663 61.943 61.300 -0.033 0.000 1.411 92 I CB -0.269 37.704 38.000 -0.046 0.000 1.082 92 I HN 0.224 nan 8.210 nan 0.000 0.420 93 L N 1.240 122.397 121.223 -0.111 0.000 2.131 93 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 93 L C 1.613 178.383 176.870 -0.167 0.000 1.092 93 L CA 2.079 56.779 54.840 -0.233 0.000 0.759 93 L CB -0.642 41.131 42.059 -0.476 0.000 0.903 93 L HN 0.452 nan 8.230 nan 0.000 0.435 94 G N -2.100 106.663 108.800 -0.061 0.000 2.176 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 94 G C 0.293 175.317 174.900 0.207 0.000 0.986 94 G CA 0.148 45.303 45.100 0.091 0.000 0.643 94 G HN 0.767 nan 8.290 nan 0.000 0.522 95 F N -1.558 118.403 119.950 0.019 0.000 2.719 95 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 95 F C -0.814 174.941 175.800 -0.076 0.000 1.138 95 F CA -2.175 55.805 58.000 -0.034 0.000 0.943 95 F CB 0.721 39.704 39.000 -0.028 0.000 1.304 95 F HN 0.020 nan 8.300 nan 0.000 0.445 96 I N 4.085 124.640 120.570 -0.025 0.000 2.312 96 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 96 I C -2.039 174.181 176.117 0.173 0.000 1.031 96 I CA -1.803 59.350 61.300 -0.245 0.000 1.293 96 I CB 1.005 38.695 38.000 -0.518 0.000 1.403 96 I HN 0.387 nan 8.210 nan 0.000 0.484 97 P HA 0.061 nan 4.420 nan 0.000 0.272 97 P C -0.748 176.646 177.300 0.156 0.000 1.223 97 P CA -0.622 62.683 63.100 0.341 0.000 0.784 97 P CB 0.722 32.587 31.700 0.275 0.000 0.923 98 K N 1.644 122.113 120.400 0.115 0.000 2.378 98 K HA 0.290 4.610 4.320 -0.000 0.000 0.288 98 K C -1.096 175.542 176.600 0.063 0.000 1.057 98 K CA -0.297 56.026 56.287 0.061 0.000 0.971 98 K CB 0.031 32.551 32.500 0.033 0.000 0.975 98 K HN 0.185 nan 8.250 nan 0.000 0.475 99 V N 5.322 125.270 119.914 0.056 0.000 2.531 99 V HA 0.182 4.301 4.120 -0.000 0.000 0.301 99 V C -0.304 175.815 176.094 0.041 0.000 1.034 99 V CA -1.111 61.221 62.300 0.054 0.000 0.865 99 V CB 1.762 33.626 31.823 0.068 0.000 0.995 99 V HN 0.533 nan 8.190 nan 0.000 0.424 100 V N 5.817 125.751 119.914 0.034 0.000 2.572 100 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 100 V C 0.246 176.358 176.094 0.029 0.000 1.039 100 V CA 0.127 62.443 62.300 0.027 0.000 1.055 100 V CB 1.440 33.276 31.823 0.022 0.000 0.969 100 V HN 0.620 nan 8.190 nan 0.000 0.482 101 V N 4.621 124.551 119.914 0.026 0.000 2.732 101 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 101 V C 0.346 176.452 176.094 0.020 0.000 1.053 101 V CA 0.319 62.635 62.300 0.027 0.000 0.957 101 V CB 1.567 33.407 31.823 0.028 0.000 1.018 101 V HN 1.172 nan 8.190 nan 0.000 0.452 102 N N 0.000 118.711 118.700 0.018 0.000 1.763 102 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 102 N CA 0.000 nan 53.050 nan 0.000 0.885 102 N CB 0.000 nan 38.487 nan 0.000 1.341 102 N HN 0.000 nan 8.380 nan 0.000 0.667