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 2qsi_1_B DATA FIRST_RESID 15 DATA SEQUENCE PTLVDEATVD DFIAHSGKIV VLFFRGDAVR FPEAADLAVV LPELINAFPG DATA SEQUENCE RLVAAEVAAE AERGLXARFG VAVCPSLAVV QPERTLGVIA KIQDWSSYLA DATA SEQUENCE QIGAXLAEVD QP 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.275 177.300 -0.041 0.000 1.155 15 P CA 0.000 63.109 63.100 0.014 0.000 0.800 15 P CB 0.000 31.718 31.700 0.030 0.000 0.726 16 T N 0.299 114.784 114.554 -0.115 0.000 2.926 16 T HA 0.402 4.569 4.350 -0.305 0.000 0.307 16 T C 0.258 174.778 174.700 -0.299 0.000 1.059 16 T CA -0.488 61.478 62.100 -0.223 0.000 1.122 16 T CB 0.322 68.986 68.868 -0.340 0.000 0.972 16 T HN 0.325 nan 8.240 nan 0.000 0.545 17 L N 3.526 124.612 121.223 -0.228 0.000 2.367 17 L HA 0.508 4.665 4.340 -0.305 0.000 0.275 17 L C 0.401 177.110 176.870 -0.268 0.000 1.129 17 L CA -0.671 54.041 54.840 -0.213 0.000 0.839 17 L CB 0.998 42.973 42.059 -0.141 0.000 1.133 17 L HN 0.735 nan 8.230 nan 0.000 0.453 18 V N -0.482 119.275 119.914 -0.261 0.000 3.001 18 V HA 0.792 4.729 4.120 -0.305 0.000 0.314 18 V C -0.915 175.099 176.094 -0.134 0.000 1.099 18 V CA -0.777 61.394 62.300 -0.216 0.000 0.989 18 V CB 2.094 33.775 31.823 -0.237 0.000 1.040 18 V HN 0.783 nan 8.190 nan 0.000 0.434 19 D N 0.431 120.785 120.400 -0.076 0.000 2.727 19 D HA 0.381 4.838 4.640 -0.305 0.000 0.264 19 D C 0.559 176.858 176.300 -0.002 0.000 1.101 19 D CA -0.418 53.556 54.000 -0.042 0.000 1.122 19 D CB 1.196 41.974 40.800 -0.037 0.000 1.390 19 D HN 0.533 nan 8.370 nan 0.000 0.606 20 E N -0.763 119.444 120.200 0.011 0.000 2.204 20 E HA -0.053 4.114 4.350 -0.305 0.000 0.194 20 E C 1.680 178.295 176.600 0.025 0.000 0.989 20 E CA 1.195 57.612 56.400 0.028 0.000 0.824 20 E CB -0.149 29.562 29.700 0.019 0.000 0.756 20 E HN 0.505 nan 8.360 nan 0.000 0.477 21 A N 0.775 123.604 122.820 0.015 0.000 2.072 21 A HA -0.074 4.063 4.320 -0.305 0.000 0.216 21 A C 2.245 179.845 177.584 0.027 0.000 1.156 21 A CA 1.506 53.554 52.037 0.017 0.000 0.701 21 A CB -0.246 18.760 19.000 0.010 0.000 0.816 21 A HN 0.333 nan 8.150 nan 0.000 0.458 22 T N -4.897 109.673 114.554 0.027 0.000 2.971 22 T HA 0.093 4.260 4.350 -0.305 0.000 0.252 22 T C 1.583 176.333 174.700 0.083 0.000 1.022 22 T CA 0.800 62.925 62.100 0.043 0.000 0.980 22 T CB -0.147 68.729 68.868 0.012 0.000 1.044 22 T HN 0.111 nan 8.240 nan 0.000 0.501 23 V N 2.353 122.314 119.914 0.077 0.000 2.343 23 V HA -0.158 3.779 4.120 -0.305 0.000 0.247 23 V C 2.047 178.240 176.094 0.164 0.000 1.051 23 V CA 2.471 64.845 62.300 0.124 0.000 1.036 23 V CB -0.570 31.326 31.823 0.121 0.000 0.654 23 V HN 0.477 nan 8.190 nan 0.000 0.451 24 D N -0.387 120.082 120.400 0.115 0.000 2.117 24 D HA -0.139 4.317 4.640 -0.305 0.000 0.198 24 D C 1.810 178.138 176.300 0.047 0.000 0.982 24 D CA 1.569 55.617 54.000 0.079 0.000 0.828 24 D CB -0.217 40.615 40.800 0.054 0.000 0.967 24 D HN 0.501 nan 8.370 nan 0.000 0.464 25 D N 0.300 120.739 120.400 0.064 0.000 2.144 25 D HA -0.130 4.327 4.640 -0.305 0.000 0.199 25 D C 1.788 178.128 176.300 0.067 0.000 0.984 25 D CA 0.312 54.342 54.000 0.050 0.000 0.834 25 D CB -0.444 40.397 40.800 0.068 0.000 0.955 25 D HN 0.157 nan 8.370 nan 0.000 0.465 26 F N 1.878 121.822 119.950 -0.010 0.000 2.102 26 F HA -0.123 4.222 4.527 -0.304 0.000 0.298 26 F C 2.057 177.847 175.800 -0.017 0.000 1.105 26 F CA 1.142 59.136 58.000 -0.010 0.000 1.239 26 F CB -0.256 38.736 39.000 -0.013 0.000 0.991 26 F HN -0.032 nan 8.300 nan 0.000 0.474 27 I N -1.272 119.248 120.570 -0.083 0.000 3.578 27 I HA 0.339 4.326 4.170 -0.305 0.000 0.295 27 I C 1.044 177.053 176.117 -0.180 0.000 1.280 27 I CA 0.039 61.232 61.300 -0.180 0.000 1.347 27 I CB -1.308 36.678 38.000 -0.024 0.000 1.051 27 I HN 0.064 nan 8.210 nan 0.000 0.460 28 A N 1.516 124.223 122.820 -0.188 0.000 2.567 28 A HA 0.043 4.180 4.320 -0.305 0.000 0.240 28 A C 0.567 177.973 177.584 -0.296 0.000 1.053 28 A CA 0.762 52.596 52.037 -0.339 0.000 0.755 28 A CB -0.855 17.911 19.000 -0.390 0.000 0.978 28 A HN 0.800 nan 8.150 nan 0.000 0.507 29 H N 0.794 119.836 119.070 -0.046 0.000 3.047 29 H HA -0.238 4.136 4.556 -0.303 0.000 0.263 29 H C 1.614 176.905 175.328 -0.062 0.000 1.168 29 H CA 0.984 57.005 56.048 -0.046 0.000 1.152 29 H CB -1.929 27.809 29.762 -0.040 0.000 1.278 29 H HN 0.950 nan 8.280 nan 0.000 0.339 30 S N -0.380 115.306 115.700 -0.023 0.000 2.406 30 S HA 0.018 4.305 4.470 -0.305 0.000 0.228 30 S C 2.292 176.880 174.600 -0.020 0.000 1.020 30 S CA 0.892 59.062 58.200 -0.050 0.000 0.965 30 S CB -0.073 63.065 63.200 -0.103 0.000 0.798 30 S HN 1.283 nan 8.310 nan 0.000 0.488 31 G N 1.259 110.055 108.800 -0.007 0.000 2.233 31 G HA2 -0.292 3.485 3.960 -0.305 0.000 0.270 31 G HA3 -0.292 3.485 3.960 -0.305 0.000 0.270 31 G C -0.029 174.864 174.900 -0.011 0.000 1.011 31 G CA 0.933 46.032 45.100 -0.002 0.000 0.762 31 G HN 0.663 nan 8.290 nan 0.000 0.511 32 K N -0.966 119.420 120.400 -0.024 0.000 2.352 32 K HA 0.707 4.844 4.320 -0.305 0.000 0.240 32 K C 0.072 176.652 176.600 -0.033 0.000 1.017 32 K CA -1.287 54.985 56.287 -0.026 0.000 0.851 32 K CB 1.355 33.838 32.500 -0.029 0.000 1.261 32 K HN -0.018 nan 8.250 nan 0.000 0.451 33 I N 2.135 122.682 120.570 -0.038 0.000 2.396 33 I HA 0.186 4.173 4.170 -0.305 0.000 0.292 33 I C -0.058 176.029 176.117 -0.050 0.000 0.999 33 I CA -0.574 60.697 61.300 -0.049 0.000 1.310 33 I CB 1.306 39.265 38.000 -0.068 0.000 1.404 33 I HN 0.250 nan 8.210 nan 0.000 0.496 34 V N 6.975 126.854 119.914 -0.058 0.000 2.439 34 V HA 0.335 4.271 4.120 -0.305 0.000 0.282 34 V C 0.140 176.190 176.094 -0.074 0.000 1.039 34 V CA -0.676 61.591 62.300 -0.055 0.000 0.913 34 V CB 1.937 33.714 31.823 -0.075 0.000 0.983 34 V HN 0.417 nan 8.190 nan 0.000 0.460 35 V N 6.622 126.509 119.914 -0.044 0.000 2.334 35 V HA 0.413 4.350 4.120 -0.305 0.000 0.281 35 V C -0.168 175.906 176.094 -0.033 0.000 1.016 35 V CA -0.380 61.897 62.300 -0.039 0.000 0.832 35 V CB 1.329 33.138 31.823 -0.024 0.000 0.999 35 V HN 0.619 nan 8.190 nan 0.000 0.439 36 L N 5.637 126.822 121.223 -0.063 0.000 2.272 36 L HA 0.500 4.657 4.340 -0.305 0.000 0.289 36 L C -0.580 176.271 176.870 -0.033 0.000 1.032 36 L CA -0.412 54.348 54.840 -0.133 0.000 0.810 36 L CB 1.304 43.198 42.059 -0.274 0.000 1.205 36 L HN 0.558 nan 8.230 nan 0.000 0.422 37 F N 4.873 124.671 119.950 -0.253 0.000 2.391 37 F HA 0.442 4.796 4.527 -0.289 0.000 0.359 37 F C -0.880 174.734 175.800 -0.310 0.000 1.122 37 F CA -1.232 56.673 58.000 -0.159 0.000 1.120 37 F CB 0.447 39.381 39.000 -0.111 0.000 1.142 37 F HN 0.115 nan 8.300 nan 0.000 0.483 38 F N 7.345 127.185 119.950 -0.184 0.000 2.361 38 F HA 0.434 4.913 4.527 -0.081 0.000 0.364 38 F C 1.181 176.639 175.800 -0.570 0.000 1.120 38 F CA -0.450 57.326 58.000 -0.373 0.000 1.102 38 F CB 1.242 40.125 39.000 -0.195 0.000 1.183 38 F HN 0.600 nan 8.300 nan 0.000 0.476 39 R N 2.560 122.631 120.500 -0.715 0.000 2.024 39 R HA 0.529 4.686 4.340 -0.305 0.000 0.216 39 R C 0.463 176.591 176.300 -0.285 0.000 1.259 39 R CA 0.996 56.717 56.100 -0.631 0.000 1.001 39 R CB -0.158 29.692 30.300 -0.749 0.000 0.881 39 R HN 0.857 nan 8.270 nan 0.000 0.459 40 G N 0.959 109.624 108.800 -0.223 0.000 2.570 40 G HA2 -0.217 3.560 3.960 -0.305 0.000 0.686 40 G HA3 -0.217 3.560 3.960 -0.305 0.000 0.686 40 G C -1.439 173.549 174.900 0.148 0.000 1.257 40 G CA -0.217 44.816 45.100 -0.112 0.000 0.846 40 G HN 0.616 nan 8.290 nan 0.000 0.627 41 D N 0.254 120.827 120.400 0.289 0.000 2.533 41 D HA 0.447 4.904 4.640 -0.305 0.000 0.236 41 D C 1.629 178.052 176.300 0.204 0.000 1.137 41 D CA 1.234 55.359 54.000 0.208 0.000 0.867 41 D CB 0.890 41.801 40.800 0.185 0.000 1.170 41 D HN 1.217 nan 8.370 nan 0.000 0.474 42 A N 3.120 126.006 122.820 0.111 0.000 2.019 42 A HA -0.121 4.016 4.320 -0.305 0.000 0.219 42 A C 2.094 179.706 177.584 0.047 0.000 1.164 42 A CA 1.223 53.312 52.037 0.086 0.000 0.644 42 A CB -0.331 18.703 19.000 0.057 0.000 0.805 42 A HN 0.527 nan 8.150 nan 0.000 0.449 43 V N -0.695 119.229 119.914 0.016 0.000 2.407 43 V HA -0.148 3.788 4.120 -0.305 0.000 0.245 43 V C 2.542 178.573 176.094 -0.105 0.000 1.041 43 V CA 2.069 64.350 62.300 -0.031 0.000 1.040 43 V CB -0.611 31.195 31.823 -0.028 0.000 0.671 43 V HN 0.524 nan 8.190 nan 0.000 0.455 44 R N -1.217 119.165 120.500 -0.197 0.000 2.173 44 R HA 0.145 4.302 4.340 -0.305 0.000 0.208 44 R C 0.228 176.069 176.300 -0.765 0.000 1.035 44 R CA 0.713 56.491 56.100 -0.537 0.000 1.004 44 R CB 0.186 30.028 30.300 -0.763 0.000 0.917 44 R HN 0.469 nan 8.270 nan 0.000 0.462 45 F N 0.245 120.208 119.950 0.022 0.000 2.577 45 F HA 0.323 4.719 4.527 -0.218 0.000 0.342 45 F C -1.810 174.015 175.800 0.042 0.000 1.479 45 F CA -2.249 55.772 58.000 0.034 0.000 1.110 45 F CB 1.381 40.404 39.000 0.039 0.000 1.306 45 F HN -0.164 nan 8.300 nan 0.000 0.554 46 P HA -0.226 nan 4.420 nan 0.000 0.218 46 P C 1.390 178.761 177.300 0.117 0.000 1.148 46 P CA 1.573 64.733 63.100 0.100 0.000 0.822 46 P CB 0.225 31.955 31.700 0.049 0.000 0.784 47 E N 0.603 120.881 120.200 0.130 0.000 2.409 47 E HA -0.092 4.075 4.350 -0.305 0.000 0.198 47 E C 1.799 178.488 176.600 0.149 0.000 1.024 47 E CA 1.038 57.510 56.400 0.120 0.000 0.861 47 E CB -1.063 28.701 29.700 0.108 0.000 0.788 47 E HN 0.145 nan 8.360 nan 0.000 0.521 48 A N 1.872 124.815 122.820 0.205 0.000 1.986 48 A HA -0.053 4.084 4.320 -0.305 0.000 0.220 48 A C 2.500 180.241 177.584 0.263 0.000 1.171 48 A CA 2.076 54.274 52.037 0.267 0.000 0.640 48 A CB -0.681 18.474 19.000 0.259 0.000 0.811 48 A HN 0.432 nan 8.150 nan 0.000 0.451 49 A N -0.066 122.860 122.820 0.177 0.000 1.972 49 A HA -0.157 3.980 4.320 -0.305 0.000 0.219 49 A C 1.706 179.331 177.584 0.068 0.000 1.169 49 A CA 1.654 53.769 52.037 0.130 0.000 0.635 49 A CB -0.428 18.629 19.000 0.095 0.000 0.810 49 A HN 0.524 nan 8.150 nan 0.000 0.446 50 D N -0.341 120.093 120.400 0.057 0.000 2.144 50 D HA -0.117 4.340 4.640 -0.305 0.000 0.200 50 D C 1.826 178.113 176.300 -0.022 0.000 0.978 50 D CA 1.109 55.121 54.000 0.020 0.000 0.833 50 D CB -0.325 40.493 40.800 0.030 0.000 0.961 50 D HN 0.372 nan 8.370 nan 0.000 0.470 51 L N 1.394 122.601 121.223 -0.026 0.000 2.046 51 L HA -0.053 4.103 4.340 -0.305 0.000 0.208 51 L C 2.238 178.887 176.870 -0.369 0.000 1.077 51 L CA 1.561 56.308 54.840 -0.156 0.000 0.747 51 L CB -0.887 41.113 42.059 -0.099 0.000 0.896 51 L HN -0.052 nan 8.230 nan 0.000 0.432 52 A N -0.706 121.913 122.820 -0.335 0.000 1.908 52 A HA -0.199 3.938 4.320 -0.305 0.000 0.218 52 A C 2.313 179.785 177.584 -0.187 0.000 1.181 52 A CA 2.567 54.392 52.037 -0.352 0.000 0.627 52 A CB -1.369 17.654 19.000 0.039 0.000 0.818 52 A HN 0.517 nan 8.150 nan 0.000 0.445 53 V N -0.989 118.866 119.914 -0.099 0.000 2.427 53 V HA -0.171 3.766 4.120 -0.305 0.000 0.248 53 V C 2.381 178.429 176.094 -0.077 0.000 1.051 53 V CA 1.972 64.235 62.300 -0.062 0.000 1.048 53 V CB -1.578 30.228 31.823 -0.028 0.000 0.666 53 V HN 0.673 nan 8.190 nan 0.000 0.456 54 V N -1.512 118.344 119.914 -0.097 0.000 2.548 54 V HA -0.101 3.836 4.120 -0.305 0.000 0.249 54 V C 2.471 178.509 176.094 -0.094 0.000 1.055 54 V CA 1.853 64.106 62.300 -0.079 0.000 1.065 54 V CB -0.774 31.010 31.823 -0.065 0.000 0.681 54 V HN 0.483 nan 8.190 nan 0.000 0.462 55 L N 1.888 123.011 121.223 -0.167 0.000 1.971 55 L HA -0.029 4.127 4.340 -0.305 0.000 0.215 55 L C 0.121 176.945 176.870 -0.076 0.000 1.072 55 L CA 2.959 57.699 54.840 -0.167 0.000 0.758 55 L CB -1.954 39.916 42.059 -0.316 0.000 0.889 55 L HN 0.301 nan 8.230 nan 0.000 0.433 56 P HA -0.153 nan 4.420 nan 0.000 0.218 56 P C 1.335 178.630 177.300 -0.008 0.000 1.148 56 P CA 1.371 64.457 63.100 -0.022 0.000 0.822 56 P CB -0.171 31.518 31.700 -0.019 0.000 0.784 57 E N -0.707 119.483 120.200 -0.017 0.000 2.106 57 E HA -0.112 4.054 4.350 -0.305 0.000 0.192 57 E C 1.957 178.565 176.600 0.013 0.000 0.984 57 E CA 0.937 57.332 56.400 -0.009 0.000 0.806 57 E CB -0.661 29.029 29.700 -0.018 0.000 0.750 57 E HN 0.229 nan 8.360 nan 0.000 0.458 58 L N 0.873 122.115 121.223 0.032 0.000 2.056 58 L HA -0.151 4.005 4.340 -0.305 0.000 0.207 58 L C 2.310 179.288 176.870 0.180 0.000 1.078 58 L CA 1.012 55.918 54.840 0.110 0.000 0.749 58 L CB -0.577 41.529 42.059 0.078 0.000 0.901 58 L HN 0.123 nan 8.230 nan 0.000 0.433 59 I N -0.267 120.364 120.570 0.101 0.000 2.286 59 I HA -0.314 3.672 4.170 -0.305 0.000 0.248 59 I C 2.324 178.506 176.117 0.108 0.000 1.115 59 I CA 1.311 62.675 61.300 0.107 0.000 1.392 59 I CB -1.341 36.692 38.000 0.054 0.000 1.065 59 I HN 0.514 nan 8.210 nan 0.000 0.418 60 N N 1.202 119.937 118.700 0.058 0.000 2.309 60 N HA -0.103 4.454 4.740 -0.305 0.000 0.182 60 N C 1.699 177.198 175.510 -0.019 0.000 1.018 60 N CA 1.138 54.200 53.050 0.020 0.000 0.876 60 N CB 0.343 38.828 38.487 -0.002 0.000 0.972 60 N HN 0.312 nan 8.380 nan 0.000 0.434 61 A N -0.285 122.506 122.820 -0.047 0.000 2.167 61 A HA 0.063 4.199 4.320 -0.305 0.000 0.214 61 A C 0.081 177.322 177.584 -0.572 0.000 1.151 61 A CA 0.445 52.309 52.037 -0.288 0.000 0.735 61 A CB -0.158 18.635 19.000 -0.345 0.000 0.802 61 A HN 0.252 nan 8.150 nan 0.000 0.467 62 F N 0.057 120.001 119.950 -0.010 0.000 2.550 62 F HA 0.338 4.683 4.527 -0.303 0.000 0.348 62 F C -2.620 173.175 175.800 -0.009 0.000 1.219 62 F CA -2.776 55.219 58.000 -0.009 0.000 1.203 62 F CB 0.821 39.815 39.000 -0.009 0.000 1.436 62 F HN -0.075 nan 8.300 nan 0.000 0.541 63 P HA 0.091 nan 4.420 nan 0.000 0.260 63 P C 0.979 178.316 177.300 0.062 0.000 1.172 63 P CA 1.189 64.318 63.100 0.048 0.000 0.760 63 P CB 0.602 32.310 31.700 0.012 0.000 0.773 64 G N 3.330 112.160 108.800 0.049 0.000 2.184 64 G HA2 -0.304 3.473 3.960 -0.305 0.000 0.264 64 G HA3 -0.304 3.473 3.960 -0.305 0.000 0.264 64 G C 1.255 176.177 174.900 0.038 0.000 0.975 64 G CA -0.057 45.065 45.100 0.036 0.000 0.642 64 G HN 0.474 nan 8.290 nan 0.000 0.536 65 R N -0.752 119.786 120.500 0.062 0.000 2.225 65 R HA 0.422 4.579 4.340 -0.305 0.000 0.194 65 R C 1.142 177.447 176.300 0.008 0.000 0.957 65 R CA 0.608 56.732 56.100 0.041 0.000 1.042 65 R CB 0.015 30.355 30.300 0.066 0.000 1.004 65 R HN 0.491 nan 8.270 nan 0.000 0.509 66 L N 0.103 121.340 121.223 0.023 0.000 2.370 66 L HA 0.584 4.741 4.340 -0.305 0.000 0.266 66 L C -0.751 176.126 176.870 0.012 0.000 1.002 66 L CA -1.072 53.770 54.840 0.002 0.000 0.818 66 L CB 2.759 44.821 42.059 0.005 0.000 1.325 66 L HN -0.315 nan 8.230 nan 0.000 0.418 67 V N 1.250 121.167 119.914 0.005 0.000 2.735 67 V HA 0.926 4.863 4.120 -0.305 0.000 0.310 67 V C -0.810 175.326 176.094 0.070 0.000 1.061 67 V CA -0.198 62.120 62.300 0.031 0.000 0.913 67 V CB 1.950 33.761 31.823 -0.021 0.000 1.005 67 V HN 0.898 nan 8.190 nan 0.000 0.428 68 A N 4.749 127.641 122.820 0.121 0.000 2.374 68 A HA 1.058 5.195 4.320 -0.305 0.000 0.317 68 A C -0.406 177.261 177.584 0.139 0.000 1.094 68 A CA -0.113 51.982 52.037 0.096 0.000 0.765 68 A CB 1.870 20.900 19.000 0.051 0.000 1.268 68 A HN 2.170 nan 8.150 nan 0.000 0.438 69 A N 0.797 123.640 122.820 0.039 0.000 2.549 69 A HA 0.692 4.829 4.320 -0.305 0.000 0.297 69 A C -0.842 176.685 177.584 -0.095 0.000 1.061 69 A CA -0.397 51.578 52.037 -0.103 0.000 0.690 69 A CB 1.141 20.018 19.000 -0.205 0.000 1.287 69 A HN 0.925 nan 8.150 nan 0.000 0.402 70 E N 1.434 121.559 120.200 -0.125 0.000 2.191 70 E HA 0.540 4.707 4.350 -0.305 0.000 0.278 70 E C -1.051 175.372 176.600 -0.295 0.000 0.972 70 E CA -0.559 55.755 56.400 -0.145 0.000 0.804 70 E CB 1.374 31.049 29.700 -0.041 0.000 1.110 70 E HN 0.437 nan 8.360 nan 0.000 0.394 71 V N 3.695 123.336 119.914 -0.455 0.000 2.508 71 V HA 0.238 4.175 4.120 -0.305 0.000 0.281 71 V C 0.593 176.511 176.094 -0.294 0.000 1.041 71 V CA -0.195 61.844 62.300 -0.435 0.000 1.016 71 V CB 0.659 32.045 31.823 -0.729 0.000 0.984 71 V HN 0.840 nan 8.190 nan 0.000 0.478 72 A N 4.573 127.276 122.820 -0.195 0.000 2.483 72 A HA 0.515 4.652 4.320 -0.305 0.000 0.238 72 A C 1.641 179.161 177.584 -0.105 0.000 1.070 72 A CA 0.385 52.341 52.037 -0.134 0.000 0.770 72 A CB 0.215 19.157 19.000 -0.096 0.000 1.008 72 A HN 1.334 nan 8.150 nan 0.000 0.497 73 A N 1.399 124.169 122.820 -0.083 0.000 1.903 73 A HA -0.217 3.920 4.320 -0.305 0.000 0.219 73 A C 1.893 179.463 177.584 -0.023 0.000 1.191 73 A CA 1.999 54.005 52.037 -0.051 0.000 0.638 73 A CB -0.596 18.384 19.000 -0.033 0.000 0.823 73 A HN 0.962 nan 8.150 nan 0.000 0.451 74 E N 0.093 120.280 120.200 -0.021 0.000 2.268 74 E HA -0.012 4.155 4.350 -0.305 0.000 0.195 74 E C 1.598 178.199 176.600 0.001 0.000 0.995 74 E CA 1.146 57.542 56.400 -0.007 0.000 0.836 74 E CB -0.426 29.268 29.700 -0.010 0.000 0.763 74 E HN 0.557 nan 8.360 nan 0.000 0.491 75 A N 0.955 123.771 122.820 -0.006 0.000 2.275 75 A HA 0.042 4.178 4.320 -0.305 0.000 0.212 75 A C 1.804 179.427 177.584 0.065 0.000 1.201 75 A CA 0.181 52.227 52.037 0.014 0.000 0.843 75 A CB -0.121 18.872 19.000 -0.012 0.000 0.873 75 A HN 0.185 nan 8.150 nan 0.000 0.492 76 E N 0.019 120.261 120.200 0.071 0.000 2.031 76 E HA -0.219 3.948 4.350 -0.305 0.000 0.193 76 E C 2.183 178.880 176.600 0.163 0.000 0.994 76 E CA 1.387 57.893 56.400 0.176 0.000 0.800 76 E CB -0.132 29.639 29.700 0.118 0.000 0.752 76 E HN 0.599 nan 8.360 nan 0.000 0.447 77 R N 0.102 120.648 120.500 0.076 0.000 2.080 77 R HA -0.145 4.012 4.340 -0.305 0.000 0.236 77 R C 2.377 178.701 176.300 0.041 0.000 1.137 77 R CA 1.812 57.936 56.100 0.039 0.000 0.943 77 R CB -0.504 29.810 30.300 0.023 0.000 0.846 77 R HN 0.243 nan 8.270 nan 0.000 0.431 78 G N 0.772 109.601 108.800 0.049 0.000 2.402 78 G HA2 -0.061 3.716 3.960 -0.305 0.000 0.216 78 G HA3 -0.061 3.716 3.960 -0.305 0.000 0.216 78 G C 0.793 175.725 174.900 0.053 0.000 1.162 78 G CA 0.312 45.430 45.100 0.030 0.000 0.777 78 G HN 0.121 nan 8.290 nan 0.000 0.539 82 R N -0.639 119.766 120.500 -0.158 0.000 2.073 82 R HA -0.051 4.105 4.340 -0.305 0.000 0.234 82 R C 1.108 177.140 176.300 -0.447 0.000 1.134 82 R CA 2.487 58.360 56.100 -0.379 0.000 0.952 82 R CB -0.325 29.608 30.300 -0.611 0.000 0.850 82 R HN 0.434 nan 8.270 nan 0.000 0.433 83 F N -0.398 119.572 119.950 0.033 0.000 2.727 83 F HA 0.356 4.683 4.527 -0.333 0.000 0.302 83 F C 1.150 176.939 175.800 -0.019 0.000 1.097 83 F CA 0.525 58.543 58.000 0.030 0.000 1.330 83 F CB 0.811 39.873 39.000 0.104 0.000 1.084 83 F HN 0.323 nan 8.300 nan 0.000 0.578 84 G N 1.286 110.120 108.800 0.056 0.000 2.291 84 G HA2 -0.170 3.607 3.960 -0.305 0.000 0.271 84 G HA3 -0.170 3.607 3.960 -0.305 0.000 0.271 84 G C -0.540 174.335 174.900 -0.042 0.000 1.099 84 G CA -0.063 45.038 45.100 0.002 0.000 0.919 84 G HN 0.137 nan 8.290 nan 0.000 0.496 85 V N -0.288 119.550 119.914 -0.126 0.000 2.417 85 V HA 0.747 4.683 4.120 -0.305 0.000 0.291 85 V C 0.908 176.863 176.094 -0.231 0.000 1.024 85 V CA 0.273 62.422 62.300 -0.251 0.000 0.861 85 V CB 1.480 32.940 31.823 -0.605 0.000 0.985 85 V HN 1.026 nan 8.190 nan 0.000 0.436 86 A N 4.358 127.080 122.820 -0.163 0.000 2.382 86 A HA 0.609 4.746 4.320 -0.305 0.000 0.228 86 A C 0.252 177.776 177.584 -0.099 0.000 1.217 86 A CA 0.110 52.080 52.037 -0.112 0.000 0.923 86 A CB 0.577 19.540 19.000 -0.063 0.000 0.979 86 A HN 0.567 nan 8.150 nan 0.000 0.515 87 V N -0.123 119.714 119.914 -0.128 0.000 2.789 87 V HA 0.388 4.325 4.120 -0.305 0.000 0.311 87 V C -0.748 175.245 176.094 -0.169 0.000 1.073 87 V CA -0.851 61.395 62.300 -0.089 0.000 0.921 87 V CB 1.516 33.323 31.823 -0.027 0.000 1.009 87 V HN 0.349 nan 8.190 nan 0.000 0.426 88 C N 5.058 124.212 119.300 -0.244 0.000 2.529 88 C HA 0.685 4.962 4.460 -0.305 0.000 0.329 88 C C -2.317 172.500 174.990 -0.289 0.000 1.194 88 C CA -1.264 57.491 59.018 -0.438 0.000 1.779 88 C CB 1.771 28.938 27.740 -0.955 0.000 2.322 88 C HN 0.704 nan 8.230 nan 0.000 0.500 89 P HA 0.375 nan 4.420 nan 0.000 0.274 89 P C -0.659 176.690 177.300 0.082 0.000 1.231 89 P CA 0.286 63.379 63.100 -0.011 0.000 0.790 89 P CB 1.108 32.911 31.700 0.170 0.000 0.951 90 S N 0.601 116.413 115.700 0.187 0.000 2.588 90 S HA 0.591 4.878 4.470 -0.305 0.000 0.269 90 S C -1.180 173.603 174.600 0.306 0.000 1.157 90 S CA -0.970 57.336 58.200 0.177 0.000 0.824 90 S CB 0.741 63.974 63.200 0.054 0.000 1.126 90 S HN 0.256 nan 8.310 nan 0.000 0.464 91 L N 1.545 122.888 121.223 0.199 0.000 2.298 91 L HA 0.764 4.921 4.340 -0.305 0.000 0.284 91 L C 0.102 177.056 176.870 0.141 0.000 1.013 91 L CA -0.906 54.045 54.840 0.186 0.000 0.824 91 L CB 1.586 43.694 42.059 0.081 0.000 1.221 91 L HN 0.966 nan 8.230 nan 0.000 0.418 92 A N 4.164 127.100 122.820 0.193 0.000 2.276 92 A HA 0.632 4.768 4.320 -0.305 0.000 0.300 92 A C -0.284 177.298 177.584 -0.005 0.000 1.235 92 A CA -0.401 51.697 52.037 0.103 0.000 0.867 92 A CB 0.722 19.836 19.000 0.190 0.000 1.137 92 A HN 0.439 nan 8.150 nan 0.000 0.527 93 V N 4.135 124.035 119.914 -0.024 0.000 2.328 93 V HA 0.402 4.339 4.120 -0.305 0.000 0.278 93 V C -0.306 175.752 176.094 -0.060 0.000 1.021 93 V CA -0.353 61.913 62.300 -0.056 0.000 0.838 93 V CB 1.044 32.832 31.823 -0.059 0.000 0.999 93 V HN 0.595 nan 8.190 nan 0.000 0.447 94 V N 4.747 124.607 119.914 -0.090 0.000 2.483 94 V HA 0.371 4.308 4.120 -0.305 0.000 0.297 94 V C -0.094 175.976 176.094 -0.041 0.000 1.027 94 V CA -0.660 61.594 62.300 -0.076 0.000 0.855 94 V CB 1.821 33.512 31.823 -0.221 0.000 0.995 94 V HN 0.925 nan 8.190 nan 0.000 0.424 95 Q N 6.533 126.331 119.800 -0.003 0.000 2.344 95 Q HA 0.307 4.464 4.340 -0.305 0.000 0.253 95 Q C -2.162 173.854 176.000 0.026 0.000 1.050 95 Q CA -1.352 54.453 55.803 0.003 0.000 0.912 95 Q CB 1.057 29.799 28.738 0.008 0.000 1.258 95 Q HN 0.543 nan 8.270 nan 0.000 0.443 96 P HA -0.021 nan 4.420 nan 0.000 0.272 96 P C -0.763 176.556 177.300 0.032 0.000 1.230 96 P CA -0.240 62.882 63.100 0.036 0.000 0.788 96 P CB 0.577 32.281 31.700 0.006 0.000 0.949 97 E N 1.393 121.618 120.200 0.042 0.000 2.452 97 E HA 0.040 4.207 4.350 -0.305 0.000 0.261 97 E C -0.007 176.597 176.600 0.006 0.000 0.987 97 E CA -0.098 56.318 56.400 0.026 0.000 0.926 97 E CB 0.321 30.036 29.700 0.025 0.000 0.934 97 E HN 0.396 nan 8.360 nan 0.000 0.452 98 R N 1.307 121.813 120.500 0.010 0.000 2.710 98 R HA 0.365 4.522 4.340 -0.305 0.000 0.270 98 R C -1.350 174.961 176.300 0.019 0.000 1.021 98 R CA -0.927 55.179 56.100 0.011 0.000 0.889 98 R CB 1.095 31.402 30.300 0.012 0.000 1.243 98 R HN 0.235 nan 8.270 nan 0.000 0.464 99 T N 3.028 117.599 114.554 0.029 0.000 2.761 99 T HA 0.222 4.389 4.350 -0.305 0.000 0.296 99 T C 1.291 176.007 174.700 0.028 0.000 0.934 99 T CA -0.498 61.621 62.100 0.031 0.000 1.091 99 T CB 0.657 69.550 68.868 0.041 0.000 0.896 99 T HN 0.457 nan 8.240 nan 0.000 0.515 100 L N 2.260 123.496 121.223 0.022 0.000 2.240 100 L HA 0.308 4.465 4.340 -0.305 0.000 0.211 100 L C 1.415 178.295 176.870 0.017 0.000 1.106 100 L CA 0.238 55.088 54.840 0.018 0.000 0.793 100 L CB -0.233 41.835 42.059 0.014 0.000 0.927 100 L HN 0.800 nan 8.230 nan 0.000 0.446 101 G N -1.188 107.625 108.800 0.021 0.000 2.368 101 G HA2 0.438 4.215 3.960 -0.305 0.000 0.293 101 G HA3 0.438 4.215 3.960 -0.305 0.000 0.293 101 G C -2.010 172.906 174.900 0.028 0.000 1.467 101 G CA -0.521 44.591 45.100 0.020 0.000 0.804 101 G HN -0.303 nan 8.290 nan 0.000 0.535 102 V N 0.656 120.586 119.914 0.026 0.000 2.638 102 V HA 0.568 4.504 4.120 -0.305 0.000 0.306 102 V C -0.299 175.816 176.094 0.035 0.000 1.052 102 V CA -0.607 61.714 62.300 0.034 0.000 0.885 102 V CB 1.789 33.630 31.823 0.029 0.000 0.999 102 V HN 0.660 nan 8.190 nan 0.000 0.424 103 I N 4.114 124.721 120.570 0.061 0.000 2.371 103 I HA 0.639 4.626 4.170 -0.305 0.000 0.282 103 I C 0.391 176.552 176.117 0.074 0.000 1.031 103 I CA -0.406 60.931 61.300 0.062 0.000 1.180 103 I CB 1.490 39.567 38.000 0.129 0.000 1.336 103 I HN 0.681 nan 8.210 nan 0.000 0.467 104 A N 6.896 129.734 122.820 0.030 0.000 2.290 104 A HA 0.751 4.887 4.320 -0.305 0.000 0.310 104 A C -0.117 177.486 177.584 0.032 0.000 1.202 104 A CA -0.291 51.767 52.037 0.035 0.000 0.837 104 A CB 0.630 19.641 19.000 0.018 0.000 1.139 104 A HN 0.644 nan 8.150 nan 0.000 0.509 105 K N -0.701 119.731 120.400 0.054 0.000 1.814 105 K HA -0.195 3.941 4.320 -0.305 0.000 0.820 105 K C -0.618 176.033 176.600 0.086 0.000 2.437 105 K CA 0.250 56.569 56.287 0.054 0.000 1.524 105 K CB -0.935 31.580 32.500 0.025 0.000 2.773 105 K HN 1.003 nan 8.250 nan 0.000 0.164 106 I N 2.537 123.160 120.570 0.089 0.000 2.471 106 I HA 0.031 4.018 4.170 -0.305 0.000 0.286 106 I C 0.248 176.408 176.117 0.071 0.000 1.079 106 I CA 0.570 61.954 61.300 0.141 0.000 1.398 106 I CB 0.388 38.457 38.000 0.115 0.000 1.403 106 I HN 0.228 nan 8.210 nan 0.000 0.530 107 Q N 4.859 124.686 119.800 0.045 0.000 2.445 107 Q HA 0.384 4.541 4.340 -0.305 0.000 0.281 107 Q C -0.963 175.026 176.000 -0.018 0.000 1.101 107 Q CA -0.824 54.860 55.803 -0.198 0.000 0.833 107 Q CB 1.419 29.761 28.738 -0.660 0.000 1.416 107 Q HN 0.724 nan 8.270 nan 0.000 0.451 108 D N -1.105 119.281 120.400 -0.023 0.000 2.377 108 D HA -0.018 4.439 4.640 -0.305 0.000 0.245 108 D C 0.771 177.229 176.300 0.263 0.000 1.196 108 D CA -0.580 53.504 54.000 0.140 0.000 0.962 108 D CB 0.907 41.769 40.800 0.103 0.000 1.127 108 D HN 0.635 nan 8.370 nan 0.000 0.471 109 W N 0.795 122.187 121.300 0.153 0.000 2.358 109 W HA -0.274 4.203 4.660 -0.305 0.000 0.303 109 W C 1.652 178.251 176.519 0.132 0.000 1.208 109 W CA 1.909 59.365 57.345 0.184 0.000 1.274 109 W CB -0.289 29.232 29.460 0.101 0.000 1.138 109 W HN 0.527 nan 8.180 nan 0.000 0.515 110 S N -0.396 115.323 115.700 0.031 0.000 2.423 110 S HA -0.195 4.092 4.470 -0.305 0.000 0.231 110 S C 1.976 176.500 174.600 -0.128 0.000 1.014 110 S CA 1.387 59.505 58.200 -0.137 0.000 0.965 110 S CB -0.619 62.566 63.200 -0.026 0.000 0.785 110 S HN 0.258 nan 8.310 nan 0.000 0.495 111 S N 0.221 115.866 115.700 -0.090 0.000 2.371 111 S HA -0.031 4.255 4.470 -0.305 0.000 0.224 111 S C 1.653 176.146 174.600 -0.179 0.000 1.029 111 S CA 0.740 58.849 58.200 -0.151 0.000 0.978 111 S CB -0.636 62.443 63.200 -0.203 0.000 0.833 111 S HN 0.603 nan 8.310 nan 0.000 0.466 112 Y N 1.977 122.225 120.300 -0.086 0.000 2.097 112 Y HA -0.041 4.326 4.550 -0.305 0.000 0.282 112 Y C 2.263 178.047 175.900 -0.194 0.000 1.152 112 Y CA 1.396 59.433 58.100 -0.104 0.000 1.136 112 Y CB -0.688 37.740 38.460 -0.054 0.000 0.975 112 Y HN 0.211 nan 8.280 nan 0.000 0.498 113 L N -0.910 120.199 121.223 -0.190 0.000 2.042 113 L HA -0.298 3.859 4.340 -0.305 0.000 0.210 113 L C 2.644 179.416 176.870 -0.163 0.000 1.076 113 L CA 1.307 55.970 54.840 -0.294 0.000 0.749 113 L CB -0.909 40.833 42.059 -0.529 0.000 0.893 113 L HN 0.252 nan 8.230 nan 0.000 0.432 114 A N -0.651 122.087 122.820 -0.136 0.000 1.873 114 A HA -0.218 3.919 4.320 -0.305 0.000 0.215 114 A C 2.229 179.774 177.584 -0.065 0.000 1.186 114 A CA 1.400 53.382 52.037 -0.092 0.000 0.616 114 A CB -0.427 18.523 19.000 -0.084 0.000 0.823 114 A HN 0.466 nan 8.150 nan 0.000 0.442 115 Q N -0.547 119.217 119.800 -0.060 0.000 2.079 115 Q HA -0.082 4.075 4.340 -0.305 0.000 0.200 115 Q C 2.066 178.056 176.000 -0.017 0.000 0.974 115 Q CA 1.488 57.269 55.803 -0.037 0.000 0.840 115 Q CB -0.307 28.409 28.738 -0.038 0.000 0.898 115 Q HN 0.734 nan 8.270 nan 0.000 0.430 116 I N 0.404 120.969 120.570 -0.010 0.000 2.226 116 I HA -0.194 3.793 4.170 -0.305 0.000 0.245 116 I C 2.377 178.481 176.117 -0.022 0.000 1.100 116 I CA 1.139 62.435 61.300 -0.006 0.000 1.374 116 I CB -0.672 37.325 38.000 -0.005 0.000 1.057 116 I HN 0.275 nan 8.210 nan 0.000 0.413 117 G N 0.845 109.620 108.800 -0.041 0.000 2.440 117 G HA2 -0.154 3.623 3.960 -0.305 0.000 0.218 117 G HA3 -0.154 3.623 3.960 -0.305 0.000 0.218 117 G C 1.072 175.956 174.900 -0.028 0.000 1.154 117 G CA 0.686 45.763 45.100 -0.040 0.000 0.767 117 G HN 0.498 nan 8.290 nan 0.000 0.552 121 A N 0.681 123.496 122.820 -0.009 0.000 1.908 121 A HA -0.242 3.895 4.320 -0.305 0.000 0.218 121 A C 1.913 179.493 177.584 -0.005 0.000 1.181 121 A CA 2.460 54.492 52.037 -0.008 0.000 0.627 121 A CB -0.327 18.666 19.000 -0.011 0.000 0.818 121 A HN 0.471 nan 8.150 nan 0.000 0.445 122 E N -0.102 120.095 120.200 -0.005 0.000 2.106 122 E HA -0.091 4.075 4.350 -0.305 0.000 0.192 122 E C 1.739 178.338 176.600 -0.001 0.000 0.984 122 E CA 1.384 57.782 56.400 -0.003 0.000 0.806 122 E CB -0.384 29.314 29.700 -0.003 0.000 0.750 122 E HN 0.243 nan 8.360 nan 0.000 0.458 123 V N 1.354 121.268 119.914 -0.000 0.000 2.295 123 V HA -0.234 3.703 4.120 -0.305 0.000 0.246 123 V C 1.576 177.670 176.094 0.000 0.000 1.049 123 V CA 2.227 64.528 62.300 0.001 0.000 1.024 123 V CB -0.520 31.304 31.823 0.002 0.000 0.648 123 V HN 0.291 nan 8.190 nan 0.000 0.447 124 D N -0.563 119.837 120.400 -0.001 0.000 2.277 124 D HA -0.009 4.448 4.640 -0.305 0.000 0.208 124 D C 1.022 177.322 176.300 -0.001 0.000 0.962 124 D CA 0.794 54.793 54.000 -0.001 0.000 0.865 124 D CB 0.062 40.861 40.800 -0.002 0.000 0.939 124 D HN 0.512 nan 8.370 nan 0.000 0.510 125 Q N 0.720 120.519 119.800 -0.001 0.000 3.550 125 Q HA 0.216 4.373 4.340 -0.305 0.000 0.206 125 Q C -2.500 173.500 176.000 -0.001 0.000 0.891 125 Q CA -1.175 54.627 55.803 -0.001 0.000 0.737 125 Q CB 2.395 31.132 28.738 -0.001 0.000 1.417 125 Q HN 0.071 nan 8.270 nan 0.000 0.460 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 63.100 63.100 0.001 0.000 0.800 126 P CB 0.000 31.701 31.700 0.001 0.000 0.726