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 3kye_1_D DATA FIRST_RESID 10 DATA SEQUENCE VSDLDWLXSG LVQRVPHTTS AVLLSCDGLV KSVHGLDPDS ADHXAALASG DATA SEQUENCE LYSLGRSAGI RFGDGGDVRQ VVVELDSTLL FVSTAGSGTC LAVLAGREAD DATA SEQUENCE AAVLGYEXAX LVKSVRPYL 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.116 176.094 0.037 0.000 1.182 10 V CA 0.000 62.327 62.300 0.044 0.000 1.235 10 V CB 0.000 31.841 31.823 0.030 0.000 1.184 11 S N 1.142 116.874 115.700 0.053 0.000 2.585 11 S HA 0.648 5.119 4.470 0.003 0.000 0.277 11 S C -0.589 173.968 174.600 -0.072 0.000 1.241 11 S CA -0.622 57.577 58.200 -0.001 0.000 1.041 11 S CB 1.864 65.079 63.200 0.026 0.000 0.987 11 S HN 0.820 nan 8.310 nan 0.000 0.512 12 D N 1.110 121.467 120.400 -0.072 0.000 2.325 12 D HA 0.220 4.861 4.640 0.003 0.000 0.251 12 D C 0.413 176.657 176.300 -0.094 0.000 1.196 12 D CA -0.359 53.606 54.000 -0.059 0.000 0.866 12 D CB 0.363 41.150 40.800 -0.022 0.000 1.101 12 D HN 0.586 nan 8.370 nan 0.000 0.476 13 L N 2.753 123.919 121.223 -0.095 0.000 2.607 13 L HA 0.094 4.436 4.340 0.003 0.000 0.228 13 L C 1.133 177.990 176.870 -0.022 0.000 1.123 13 L CA -0.186 54.587 54.840 -0.112 0.000 0.890 13 L CB 0.107 42.084 42.059 -0.137 0.000 1.103 13 L HN 0.304 nan 8.230 nan 0.000 0.468 14 D N 0.576 120.990 120.400 0.023 0.000 2.158 14 D HA -0.280 4.362 4.640 0.003 0.000 0.197 14 D C 1.737 178.082 176.300 0.074 0.000 0.995 14 D CA 1.246 55.285 54.000 0.064 0.000 0.846 14 D CB -0.091 40.766 40.800 0.095 0.000 0.941 14 D HN 0.468 nan 8.370 nan 0.000 0.456 15 W N 1.478 122.727 121.300 -0.086 0.000 2.388 15 W HA -0.056 4.602 4.660 -0.004 0.000 0.294 15 W C 0.481 176.927 176.519 -0.122 0.000 1.212 15 W CA 0.408 57.689 57.345 -0.108 0.000 1.271 15 W CB -0.114 29.290 29.460 -0.092 0.000 1.126 15 W HN -0.059 nan 8.180 nan 0.000 0.535 19 G N 2.422 110.840 108.800 -0.637 0.000 2.469 19 G HA2 -0.198 3.763 3.960 0.003 0.000 0.219 19 G HA3 -0.198 3.763 3.960 0.003 0.000 0.219 19 G C 1.347 176.069 174.900 -0.296 0.000 1.150 19 G CA 1.515 46.311 45.100 -0.507 0.000 0.763 19 G HN 0.364 nan 8.290 nan 0.000 0.561 20 L N 0.665 121.750 121.223 -0.230 0.000 2.017 20 L HA -0.013 4.329 4.340 0.003 0.000 0.208 20 L C 2.943 179.743 176.870 -0.117 0.000 1.073 20 L CA 1.417 56.171 54.840 -0.144 0.000 0.745 20 L CB -0.414 41.581 42.059 -0.107 0.000 0.894 20 L HN 0.081 nan 8.230 nan 0.000 0.432 21 V N -0.693 119.154 119.914 -0.112 0.000 2.392 21 V HA -0.315 3.807 4.120 0.003 0.000 0.249 21 V C 2.606 178.652 176.094 -0.081 0.000 1.059 21 V CA 1.782 64.054 62.300 -0.047 0.000 1.051 21 V CB -0.657 31.214 31.823 0.081 0.000 0.658 21 V HN 0.487 nan 8.190 nan 0.000 0.455 22 Q N -0.149 119.558 119.800 -0.155 0.000 2.079 22 Q HA -0.069 4.272 4.340 0.003 0.000 0.200 22 Q C 2.374 178.310 176.000 -0.106 0.000 0.974 22 Q CA 1.466 57.184 55.803 -0.142 0.000 0.840 22 Q CB -0.312 28.301 28.738 -0.208 0.000 0.898 22 Q HN 0.524 nan 8.270 nan 0.000 0.430 23 R N -0.420 120.016 120.500 -0.106 0.000 2.280 23 R HA 0.040 4.381 4.340 0.003 0.000 0.207 23 R C -0.280 175.992 176.300 -0.046 0.000 1.043 23 R CA 0.497 56.556 56.100 -0.070 0.000 1.006 23 R CB 0.378 30.639 30.300 -0.065 0.000 0.885 23 R HN 0.038 nan 8.270 nan 0.000 0.467 24 V N 0.782 120.666 119.914 -0.050 0.000 2.357 24 V HA 0.310 4.431 4.120 0.003 0.000 0.281 24 V C -2.539 173.535 176.094 -0.034 0.000 1.015 24 V CA -2.939 59.343 62.300 -0.029 0.000 0.827 24 V CB 1.380 33.188 31.823 -0.026 0.000 1.018 24 V HN -0.145 nan 8.190 nan 0.000 0.432 25 P HA 0.146 nan 4.420 nan 0.000 0.264 25 P C 0.261 177.495 177.300 -0.110 0.000 1.183 25 P CA 0.962 63.957 63.100 -0.175 0.000 0.763 25 P CB 0.044 31.631 31.700 -0.189 0.000 0.807 26 H N -2.110 116.967 119.070 0.012 0.000 4.089 26 H HA -0.156 4.401 4.556 0.002 0.000 0.142 26 H C 0.362 175.708 175.328 0.030 0.000 0.778 26 H CA 1.303 57.364 56.048 0.022 0.000 1.258 26 H CB -2.248 27.529 29.762 0.026 0.000 0.810 26 H HN 0.385 nan 8.280 nan 0.000 0.487 27 T N -0.660 113.949 114.554 0.092 0.000 2.856 27 T HA 0.216 4.568 4.350 0.003 0.000 0.306 27 T C 1.354 176.089 174.700 0.059 0.000 1.062 27 T CA 1.116 63.259 62.100 0.072 0.000 1.083 27 T CB 1.387 70.274 68.868 0.031 0.000 0.984 27 T HN 0.403 nan 8.240 nan 0.000 0.542 28 T N 0.127 114.718 114.554 0.062 0.000 3.098 28 T HA 0.284 4.636 4.350 0.003 0.000 0.256 28 T C -0.092 174.626 174.700 0.029 0.000 0.921 28 T CA 0.308 62.435 62.100 0.045 0.000 0.916 28 T CB 0.238 69.135 68.868 0.048 0.000 1.246 28 T HN 0.787 nan 8.240 nan 0.000 0.511 29 S N -0.012 115.714 115.700 0.043 0.000 2.567 29 S HA 0.817 5.288 4.470 0.003 0.000 0.270 29 S C -1.666 172.966 174.600 0.054 0.000 1.152 29 S CA -0.515 57.703 58.200 0.030 0.000 0.835 29 S CB 1.694 64.890 63.200 -0.006 0.000 1.115 29 S HN 0.507 nan 8.310 nan 0.000 0.459 30 A N 1.027 123.881 122.820 0.057 0.000 2.408 30 A HA 0.783 5.105 4.320 0.003 0.000 0.295 30 A C -1.290 176.317 177.584 0.038 0.000 1.040 30 A CA -0.738 51.327 52.037 0.047 0.000 0.707 30 A CB 1.599 20.620 19.000 0.035 0.000 1.235 30 A HN 1.305 nan 8.150 nan 0.000 0.418 31 V N 2.885 122.817 119.914 0.029 0.000 2.588 31 V HA 0.481 4.602 4.120 0.003 0.000 0.304 31 V C -0.774 175.325 176.094 0.008 0.000 1.042 31 V CA -0.574 61.737 62.300 0.019 0.000 0.877 31 V CB 1.601 33.435 31.823 0.018 0.000 0.996 31 V HN 0.843 nan 8.190 nan 0.000 0.425 32 L N 6.862 128.084 121.223 -0.001 0.000 2.275 32 L HA 0.767 5.109 4.340 0.003 0.000 0.288 32 L C -0.546 176.314 176.870 -0.017 0.000 1.046 32 L CA 0.175 55.008 54.840 -0.013 0.000 0.805 32 L CB 1.077 43.129 42.059 -0.013 0.000 1.193 32 L HN 0.677 nan 8.230 nan 0.000 0.426 33 L N 2.031 123.236 121.223 -0.031 0.000 2.393 33 L HA 0.836 5.178 4.340 0.003 0.000 0.260 33 L C -0.072 176.766 176.870 -0.053 0.000 1.002 33 L CA -0.792 54.029 54.840 -0.033 0.000 0.818 33 L CB 1.826 43.870 42.059 -0.025 0.000 1.369 33 L HN 0.591 nan 8.230 nan 0.000 0.412 34 S N -0.508 115.168 115.700 -0.040 0.000 2.585 34 S HA 0.148 4.619 4.470 0.003 0.000 0.273 34 S C 0.953 175.517 174.600 -0.060 0.000 1.339 34 S CA -0.396 57.776 58.200 -0.046 0.000 1.028 34 S CB 1.178 64.364 63.200 -0.023 0.000 0.906 34 S HN 0.812 nan 8.310 nan 0.000 0.528 35 C N 1.442 120.695 119.300 -0.078 0.000 2.422 35 C HA -0.034 4.428 4.460 0.003 0.000 0.286 35 C C 1.790 176.799 174.990 0.031 0.000 1.412 35 C CA 0.991 59.970 59.018 -0.065 0.000 1.786 35 C CB -2.076 25.631 27.740 -0.056 0.000 1.835 35 C HN 1.051 nan 8.230 nan 0.000 0.533 36 D N -0.890 119.521 120.400 0.018 0.000 2.328 36 D HA 0.327 4.968 4.640 0.003 0.000 0.221 36 D C 1.319 177.630 176.300 0.019 0.000 1.072 36 D CA 0.843 54.859 54.000 0.028 0.000 0.850 36 D CB -0.122 40.690 40.800 0.021 0.000 0.922 36 D HN 0.347 nan 8.370 nan 0.000 0.516 37 G N 0.180 108.986 108.800 0.010 0.000 2.131 37 G HA2 -0.215 3.746 3.960 0.003 0.000 0.201 37 G HA3 -0.215 3.746 3.960 0.003 0.000 0.201 37 G C -0.178 174.718 174.900 -0.006 0.000 1.000 37 G CA -0.266 44.838 45.100 0.007 0.000 0.680 37 G HN 0.324 nan 8.290 nan 0.000 0.514 38 L N 0.781 121.998 121.223 -0.010 0.000 2.295 38 L HA 0.586 4.927 4.340 0.003 0.000 0.285 38 L C 0.938 177.799 176.870 -0.016 0.000 1.035 38 L CA -1.307 53.524 54.840 -0.015 0.000 0.806 38 L CB 1.821 43.873 42.059 -0.012 0.000 1.214 38 L HN -0.077 nan 8.230 nan 0.000 0.426 39 V N 3.790 123.693 119.914 -0.017 0.000 2.585 39 V HA 0.009 4.130 4.120 0.003 0.000 0.296 39 V C 0.838 176.925 176.094 -0.010 0.000 1.035 39 V CA 0.342 62.634 62.300 -0.013 0.000 1.084 39 V CB 1.074 32.889 31.823 -0.014 0.000 0.953 39 V HN 0.787 nan 8.190 nan 0.000 0.483 40 K N 2.180 122.574 120.400 -0.009 0.000 2.350 40 K HA 0.270 4.592 4.320 0.003 0.000 0.196 40 K C 0.465 177.062 176.600 -0.005 0.000 1.084 40 K CA 0.387 56.669 56.287 -0.007 0.000 0.967 40 K CB 0.805 33.301 32.500 -0.008 0.000 0.950 40 K HN 0.620 nan 8.250 nan 0.000 0.512 41 S N -0.018 115.680 115.700 -0.003 0.000 2.552 41 S HA 0.546 5.018 4.470 0.003 0.000 0.272 41 S C -2.104 172.504 174.600 0.014 0.000 1.150 41 S CA -0.709 57.493 58.200 0.003 0.000 0.849 41 S CB 1.800 64.995 63.200 -0.008 0.000 1.113 41 S HN -0.064 nan 8.310 nan 0.000 0.458 42 V N 3.221 123.154 119.914 0.031 0.000 3.077 42 V HA 0.769 4.891 4.120 0.003 0.000 0.299 42 V C -1.990 174.163 176.094 0.098 0.000 1.276 42 V CA -0.357 61.970 62.300 0.044 0.000 0.993 42 V CB 2.175 34.009 31.823 0.019 0.000 1.076 42 V HN 1.219 nan 8.190 nan 0.000 0.434 43 H N 3.592 122.652 119.070 -0.016 0.000 2.771 43 H HA 0.720 5.284 4.556 0.015 0.000 0.361 43 H C 0.435 175.754 175.328 -0.015 0.000 1.108 43 H CA 0.676 56.713 56.048 -0.019 0.000 1.201 43 H CB 2.163 31.897 29.762 -0.046 0.000 1.681 43 H HN 1.651 nan 8.280 nan 0.000 0.534 44 G N 3.172 111.572 108.800 -0.666 0.000 2.176 44 G HA2 -0.184 3.777 3.960 0.003 0.000 0.232 44 G HA3 -0.184 3.777 3.960 0.003 0.000 0.232 44 G C -0.641 174.144 174.900 -0.192 0.000 0.986 44 G CA 0.145 44.971 45.100 -0.458 0.000 0.643 44 G HN 0.601 nan 8.290 nan 0.000 0.522 45 L N 1.612 122.756 121.223 -0.131 0.000 2.386 45 L HA 0.473 4.814 4.340 0.003 0.000 0.271 45 L C 0.267 177.110 176.870 -0.045 0.000 0.993 45 L CA -0.915 53.889 54.840 -0.060 0.000 0.819 45 L CB 1.753 43.799 42.059 -0.022 0.000 1.294 45 L HN 0.425 nan 8.230 nan 0.000 0.414 46 D N 2.308 122.692 120.400 -0.027 0.000 2.362 46 D HA 0.064 4.706 4.640 0.003 0.000 0.238 46 D C -2.016 174.283 176.300 -0.001 0.000 1.212 46 D CA -0.941 53.052 54.000 -0.012 0.000 0.902 46 D CB 0.660 41.459 40.800 -0.002 0.000 1.180 46 D HN 0.224 nan 8.370 nan 0.000 0.445 47 P HA -0.088 nan 4.420 nan 0.000 0.218 47 P C 0.495 177.789 177.300 -0.011 0.000 1.149 47 P CA 0.867 63.964 63.100 -0.006 0.000 0.817 47 P CB 0.130 31.826 31.700 -0.006 0.000 0.785 48 D N -1.284 119.119 120.400 0.005 0.000 2.149 48 D HA -0.055 4.587 4.640 0.003 0.000 0.201 48 D C 2.036 178.377 176.300 0.068 0.000 0.972 48 D CA 1.117 55.121 54.000 0.007 0.000 0.835 48 D CB -0.567 40.264 40.800 0.052 0.000 0.966 48 D HN 0.037 nan 8.370 nan 0.000 0.476 49 S N 0.457 116.218 115.700 0.101 0.000 2.368 49 S HA -0.118 4.353 4.470 0.003 0.000 0.225 49 S C 2.088 176.740 174.600 0.087 0.000 1.030 49 S CA 1.044 59.325 58.200 0.136 0.000 0.999 49 S CB -0.169 63.072 63.200 0.069 0.000 0.844 49 S HN 0.348 nan 8.310 nan 0.000 0.459 50 A N 2.033 124.871 122.820 0.031 0.000 1.933 50 A HA -0.167 4.155 4.320 0.003 0.000 0.218 50 A C 1.811 179.391 177.584 -0.006 0.000 1.175 50 A CA 1.661 53.705 52.037 0.013 0.000 0.628 50 A CB -0.646 18.354 19.000 -0.001 0.000 0.814 50 A HN 0.339 nan 8.150 nan 0.000 0.444 51 D N -0.612 119.757 120.400 -0.052 0.000 2.117 51 D HA -0.061 4.581 4.640 0.003 0.000 0.197 51 D C 0.781 177.000 176.300 -0.134 0.000 0.987 51 D CA 0.927 54.856 54.000 -0.119 0.000 0.829 51 D CB -0.420 40.261 40.800 -0.199 0.000 0.961 51 D HN 0.688 nan 8.370 nan 0.000 0.460 55 A N 0.673 123.512 122.820 0.031 0.000 1.841 55 A HA 0.136 4.457 4.320 0.003 0.000 0.214 55 A C 1.997 179.616 177.584 0.058 0.000 1.195 55 A CA 1.655 53.717 52.037 0.041 0.000 0.611 55 A CB -0.863 18.164 19.000 0.046 0.000 0.835 55 A HN 0.585 nan 8.150 nan 0.000 0.443 56 L N -0.636 120.628 121.223 0.069 0.000 2.012 56 L HA -0.250 4.091 4.340 0.003 0.000 0.210 56 L C 3.092 179.999 176.870 0.060 0.000 1.073 56 L CA 1.316 56.193 54.840 0.060 0.000 0.748 56 L CB -0.592 41.499 42.059 0.055 0.000 0.891 56 L HN 0.464 nan 8.230 nan 0.000 0.431 57 A N -0.028 122.829 122.820 0.061 0.000 1.930 57 A HA -0.192 4.129 4.320 0.003 0.000 0.217 57 A C 2.519 180.165 177.584 0.104 0.000 1.175 57 A CA 1.792 53.873 52.037 0.072 0.000 0.627 57 A CB -0.627 18.407 19.000 0.057 0.000 0.815 57 A HN 0.534 nan 8.150 nan 0.000 0.443 58 S N -0.381 115.372 115.700 0.088 0.000 2.402 58 S HA 0.020 4.492 4.470 0.003 0.000 0.229 58 S C 1.997 176.681 174.600 0.140 0.000 1.021 58 S CA 1.318 59.591 58.200 0.122 0.000 0.974 58 S CB -1.005 62.241 63.200 0.076 0.000 0.800 58 S HN 0.626 nan 8.310 nan 0.000 0.484 59 G N 1.948 110.803 108.800 0.092 0.000 2.402 59 G HA2 -0.010 3.951 3.960 0.003 0.000 0.216 59 G HA3 -0.010 3.951 3.960 0.003 0.000 0.216 59 G C 1.457 176.396 174.900 0.066 0.000 1.162 59 G CA 0.833 45.974 45.100 0.069 0.000 0.777 59 G HN 0.498 nan 8.290 nan 0.000 0.539 60 L N -0.988 120.280 121.223 0.076 0.000 2.017 60 L HA -0.094 4.248 4.340 0.003 0.000 0.208 60 L C 2.592 179.504 176.870 0.070 0.000 1.073 60 L CA 1.402 56.280 54.840 0.063 0.000 0.745 60 L CB -0.487 41.612 42.059 0.066 0.000 0.894 60 L HN 0.314 nan 8.230 nan 0.000 0.432 61 Y N -0.209 120.103 120.300 0.021 0.000 2.224 61 Y HA -0.287 4.265 4.550 0.003 0.000 0.289 61 Y C 2.914 178.827 175.900 0.022 0.000 1.146 61 Y CA 1.707 59.821 58.100 0.024 0.000 1.182 61 Y CB -0.196 38.279 38.460 0.024 0.000 0.983 61 Y HN 0.099 nan 8.280 nan 0.000 0.524 62 S N -0.364 115.322 115.700 -0.024 0.000 2.383 62 S HA -0.138 4.333 4.470 0.003 0.000 0.227 62 S C 1.959 176.495 174.600 -0.108 0.000 1.026 62 S CA 1.452 59.604 58.200 -0.079 0.000 0.981 62 S CB -0.494 62.724 63.200 0.030 0.000 0.818 62 S HN 0.523 nan 8.310 nan 0.000 0.472 63 L N 0.862 122.047 121.223 -0.062 0.000 2.056 63 L HA 0.085 4.427 4.340 0.003 0.000 0.207 63 L C 2.884 179.715 176.870 -0.064 0.000 1.078 63 L CA 1.120 55.935 54.840 -0.041 0.000 0.749 63 L CB -1.066 40.987 42.059 -0.010 0.000 0.901 63 L HN 0.447 nan 8.230 nan 0.000 0.433 64 G N -0.108 108.631 108.800 -0.102 0.000 2.469 64 G HA2 -0.332 3.629 3.960 0.003 0.000 0.219 64 G HA3 -0.332 3.629 3.960 0.003 0.000 0.219 64 G C 1.733 176.535 174.900 -0.164 0.000 1.150 64 G CA 1.006 46.037 45.100 -0.115 0.000 0.763 64 G HN 0.272 nan 8.290 nan 0.000 0.561 65 R N 0.221 120.543 120.500 -0.295 0.000 2.073 65 R HA -0.065 4.277 4.340 0.003 0.000 0.234 65 R C 2.797 179.020 176.300 -0.129 0.000 1.134 65 R CA 1.768 57.708 56.100 -0.266 0.000 0.952 65 R CB -0.386 29.704 30.300 -0.350 0.000 0.850 65 R HN 0.332 nan 8.270 nan 0.000 0.433 66 S N 0.493 116.134 115.700 -0.099 0.000 2.370 66 S HA -0.164 4.307 4.470 0.003 0.000 0.226 66 S C 1.980 176.561 174.600 -0.032 0.000 1.033 66 S CA 1.201 59.365 58.200 -0.059 0.000 1.011 66 S CB -0.276 62.903 63.200 -0.036 0.000 0.852 66 S HN 0.578 nan 8.310 nan 0.000 0.457 67 A N 1.664 124.498 122.820 0.023 0.000 1.883 67 A HA 0.026 4.348 4.320 0.003 0.000 0.217 67 A C 2.376 180.013 177.584 0.089 0.000 1.186 67 A CA 1.855 53.977 52.037 0.142 0.000 0.624 67 A CB -1.588 17.493 19.000 0.135 0.000 0.822 67 A HN 0.518 nan 8.150 nan 0.000 0.444 68 G N 0.099 108.910 108.800 0.018 0.000 2.491 68 G HA2 -0.263 3.698 3.960 0.003 0.000 0.218 68 G HA3 -0.263 3.698 3.960 0.003 0.000 0.218 68 G C 1.536 176.422 174.900 -0.024 0.000 1.180 68 G CA 1.221 46.324 45.100 0.005 0.000 0.774 68 G HN 0.486 nan 8.290 nan 0.000 0.562 69 I N -0.233 120.302 120.570 -0.058 0.000 2.194 69 I HA -0.184 3.988 4.170 0.003 0.000 0.246 69 I C 2.913 178.946 176.117 -0.139 0.000 1.093 69 I CA 1.398 62.649 61.300 -0.082 0.000 1.355 69 I CB -0.180 37.770 38.000 -0.085 0.000 1.046 69 I HN 0.133 nan 8.210 nan 0.000 0.413 70 R N -0.227 120.134 120.500 -0.232 0.000 2.105 70 R HA 0.051 4.393 4.340 0.003 0.000 0.214 70 R C 1.580 177.530 176.300 -0.583 0.000 1.091 70 R CA 0.939 56.735 56.100 -0.507 0.000 1.007 70 R CB 0.243 30.051 30.300 -0.819 0.000 0.912 70 R HN 0.227 nan 8.270 nan 0.000 0.450 71 F N -1.201 118.739 119.950 -0.016 0.000 2.706 71 F HA 0.374 4.902 4.527 0.002 0.000 0.313 71 F C 1.076 176.870 175.800 -0.010 0.000 1.096 71 F CA -0.455 57.538 58.000 -0.012 0.000 1.219 71 F CB 1.092 40.084 39.000 -0.013 0.000 1.051 71 F HN 0.025 nan 8.300 nan 0.000 0.568 72 G N -0.549 108.314 108.800 0.105 0.000 2.702 72 G HA2 0.193 4.154 3.960 0.003 0.000 0.254 72 G HA3 0.193 4.154 3.960 0.003 0.000 0.254 72 G C -0.655 174.266 174.900 0.034 0.000 1.380 72 G CA -0.329 44.812 45.100 0.069 0.000 1.042 72 G HN -0.101 nan 8.290 nan 0.000 0.557 73 D N -0.173 120.243 120.400 0.026 0.000 2.676 73 D HA 0.302 4.943 4.640 0.003 0.000 0.239 73 D C 1.730 178.034 176.300 0.006 0.000 1.213 73 D CA 0.921 54.930 54.000 0.016 0.000 0.835 73 D CB -0.204 40.606 40.800 0.018 0.000 1.009 73 D HN 0.723 nan 8.370 nan 0.000 0.479 74 G N 0.043 108.841 108.800 -0.004 0.000 2.300 74 G HA2 -0.301 3.660 3.960 0.003 0.000 0.267 74 G HA3 -0.301 3.660 3.960 0.003 0.000 0.267 74 G C 0.959 175.855 174.900 -0.006 0.000 0.980 74 G CA 0.529 45.620 45.100 -0.015 0.000 0.635 74 G HN 0.632 nan 8.290 nan 0.000 0.552 75 G N -0.475 108.328 108.800 0.005 0.000 2.683 75 G HA2 0.427 4.389 3.960 0.003 0.000 0.260 75 G HA3 0.427 4.389 3.960 0.003 0.000 0.260 75 G C -0.075 174.833 174.900 0.013 0.000 1.238 75 G CA 0.222 45.330 45.100 0.013 0.000 0.934 75 G HN 0.291 nan 8.290 nan 0.000 0.534 76 D N -1.068 119.349 120.400 0.029 0.000 2.358 76 D HA 0.216 4.857 4.640 0.003 0.000 0.244 76 D C 0.623 176.945 176.300 0.037 0.000 1.163 76 D CA -0.188 53.836 54.000 0.040 0.000 0.945 76 D CB 1.479 42.334 40.800 0.092 0.000 1.152 76 D HN 0.030 nan 8.370 nan 0.000 0.451 77 V N 2.165 122.090 119.914 0.017 0.000 2.655 77 V HA 0.018 4.140 4.120 0.003 0.000 0.300 77 V C 1.816 177.975 176.094 0.109 0.000 1.044 77 V CA 0.236 62.554 62.300 0.029 0.000 1.095 77 V CB 0.756 32.551 31.823 -0.047 0.000 0.952 77 V HN 0.462 nan 8.190 nan 0.000 0.485 78 R N 2.145 122.700 120.500 0.091 0.000 2.066 78 R HA 0.097 4.438 4.340 0.003 0.000 0.224 78 R C 0.382 176.758 176.300 0.126 0.000 1.122 78 R CA 0.838 56.999 56.100 0.101 0.000 0.974 78 R CB 0.155 30.501 30.300 0.077 0.000 0.871 78 R HN 0.933 nan 8.270 nan 0.000 0.435 79 Q N -1.284 118.589 119.800 0.121 0.000 2.633 79 Q HA 0.451 4.793 4.340 0.003 0.000 0.289 79 Q C -1.656 174.411 176.000 0.111 0.000 0.940 79 Q CA -0.936 54.953 55.803 0.143 0.000 0.785 79 Q CB 1.946 30.780 28.738 0.159 0.000 1.467 79 Q HN -0.138 nan 8.270 nan 0.000 0.401 80 V N 1.049 121.029 119.914 0.110 0.000 2.540 80 V HA 0.631 4.753 4.120 0.003 0.000 0.302 80 V C -0.843 175.258 176.094 0.010 0.000 1.035 80 V CA -0.720 61.612 62.300 0.053 0.000 0.873 80 V CB 1.765 33.619 31.823 0.052 0.000 0.992 80 V HN 0.634 nan 8.190 nan 0.000 0.428 81 V N 5.209 125.087 119.914 -0.060 0.000 2.444 81 V HA 0.441 4.562 4.120 0.003 0.000 0.294 81 V C -0.304 175.668 176.094 -0.204 0.000 1.022 81 V CA -0.595 61.568 62.300 -0.229 0.000 0.850 81 V CB 2.067 33.734 31.823 -0.260 0.000 0.992 81 V HN 0.629 nan 8.190 nan 0.000 0.426 82 V N 4.484 124.258 119.914 -0.234 0.000 2.350 82 V HA 0.379 4.500 4.120 0.003 0.000 0.276 82 V C 0.165 176.143 176.094 -0.194 0.000 1.028 82 V CA -0.469 61.734 62.300 -0.161 0.000 0.860 82 V CB 1.430 33.191 31.823 -0.104 0.000 0.990 82 V HN 0.951 nan 8.190 nan 0.000 0.453 83 E N 5.229 125.342 120.200 -0.145 0.000 2.081 83 E HA 0.569 4.920 4.350 0.003 0.000 0.276 83 E C -1.007 175.548 176.600 -0.075 0.000 0.950 83 E CA -0.463 55.865 56.400 -0.119 0.000 0.776 83 E CB 0.937 30.579 29.700 -0.096 0.000 1.094 83 E HN 0.603 nan 8.360 nan 0.000 0.402 84 L N 2.928 124.113 121.223 -0.063 0.000 2.492 84 L HA 0.275 4.616 4.340 0.003 0.000 0.263 84 L C 1.505 178.356 176.870 -0.033 0.000 1.062 84 L CA -0.689 54.125 54.840 -0.043 0.000 0.817 84 L CB 0.463 42.501 42.059 -0.036 0.000 1.441 84 L HN 0.568 nan 8.230 nan 0.000 0.493 85 D N -0.519 119.866 120.400 -0.026 0.000 2.123 85 D HA -0.129 4.513 4.640 0.003 0.000 0.196 85 D C 1.245 177.533 176.300 -0.019 0.000 0.992 85 D CA 1.781 55.768 54.000 -0.021 0.000 0.833 85 D CB 0.418 41.207 40.800 -0.018 0.000 0.954 85 D HN 0.485 nan 8.370 nan 0.000 0.455 86 S N -1.284 114.406 115.700 -0.016 0.000 2.559 86 S HA 0.067 4.539 4.470 0.003 0.000 0.226 86 S C 0.548 175.144 174.600 -0.007 0.000 1.030 86 S CA -0.231 57.961 58.200 -0.013 0.000 0.956 86 S CB 1.517 64.712 63.200 -0.009 0.000 0.900 86 S HN 0.315 nan 8.310 nan 0.000 0.510 87 T N 0.195 114.744 114.554 -0.008 0.000 2.901 87 T HA 0.797 5.149 4.350 0.003 0.000 0.293 87 T C -1.013 173.676 174.700 -0.019 0.000 1.084 87 T CA -0.869 61.232 62.100 0.002 0.000 1.008 87 T CB 1.412 70.286 68.868 0.010 0.000 1.170 87 T HN 0.035 nan 8.240 nan 0.000 0.509 88 L N 1.058 122.278 121.223 -0.005 0.000 2.370 88 L HA 0.783 5.125 4.340 0.003 0.000 0.266 88 L C -1.356 175.459 176.870 -0.092 0.000 1.002 88 L CA -1.274 53.505 54.840 -0.101 0.000 0.818 88 L CB 2.037 44.058 42.059 -0.064 0.000 1.325 88 L HN 0.602 nan 8.230 nan 0.000 0.418 89 L N 2.110 123.193 121.223 -0.233 0.000 2.376 89 L HA 0.604 4.946 4.340 0.003 0.000 0.275 89 L C -1.575 175.124 176.870 -0.285 0.000 0.987 89 L CA 0.114 54.882 54.840 -0.121 0.000 0.828 89 L CB 1.280 43.305 42.059 -0.057 0.000 1.249 89 L HN 0.251 nan 8.230 nan 0.000 0.409 90 F N 4.864 124.830 119.950 0.026 0.000 2.411 90 F HA 0.624 5.151 4.527 -0.000 0.000 0.352 90 F C -0.082 175.738 175.800 0.034 0.000 1.123 90 F CA -0.722 57.296 58.000 0.030 0.000 1.044 90 F CB 1.963 40.979 39.000 0.027 0.000 1.135 90 F HN 0.125 nan 8.300 nan 0.000 0.461 91 V N 3.282 123.304 119.914 0.181 0.000 2.350 91 V HA 0.466 4.587 4.120 0.003 0.000 0.285 91 V C -0.427 175.762 176.094 0.158 0.000 1.014 91 V CA -0.660 61.727 62.300 0.144 0.000 0.831 91 V CB 1.277 33.174 31.823 0.123 0.000 1.000 91 V HN 0.808 nan 8.190 nan 0.000 0.433 92 S N 2.524 118.296 115.700 0.120 0.000 2.607 92 S HA 0.625 5.096 4.470 0.003 0.000 0.303 92 S C -0.079 174.549 174.600 0.046 0.000 1.086 92 S CA -0.726 57.538 58.200 0.105 0.000 0.995 92 S CB 1.721 64.973 63.200 0.087 0.000 1.084 92 S HN 0.516 nan 8.310 nan 0.000 0.507 93 T N 1.622 116.219 114.554 0.071 0.000 2.930 93 T HA 0.495 4.847 4.350 0.003 0.000 0.306 93 T C 0.910 175.600 174.700 -0.016 0.000 1.045 93 T CA 0.246 62.349 62.100 0.005 0.000 1.134 93 T CB 0.865 69.792 68.868 0.098 0.000 0.961 93 T HN 1.027 nan 8.240 nan 0.000 0.545 94 A N 1.964 124.753 122.820 -0.053 0.000 2.661 94 A HA 0.671 4.993 4.320 0.003 0.000 0.278 94 A C 0.886 178.455 177.584 -0.026 0.000 1.090 94 A CA 0.295 52.311 52.037 -0.036 0.000 0.969 94 A CB -0.278 18.695 19.000 -0.046 0.000 1.240 94 A HN 1.525 nan 8.150 nan 0.000 0.578 95 G N -0.794 107.992 108.800 -0.023 0.000 2.787 95 G HA2 0.181 4.142 3.960 0.003 0.000 0.685 95 G HA3 0.181 4.142 3.960 0.003 0.000 0.685 95 G C 0.434 175.324 174.900 -0.017 0.000 1.437 95 G CA -0.073 45.021 45.100 -0.009 0.000 0.872 95 G HN 1.522 nan 8.290 nan 0.000 0.566 96 S N -1.159 114.538 115.700 -0.005 0.000 3.533 96 S HA 0.104 4.576 4.470 0.003 0.000 0.347 96 S C 2.523 177.114 174.600 -0.016 0.000 1.101 96 S CA 2.188 60.385 58.200 -0.004 0.000 1.009 96 S CB -1.353 61.847 63.200 0.001 0.000 0.916 96 S HN 2.921 nan 8.310 nan 0.000 0.496 97 G N 0.332 109.117 108.800 -0.024 0.000 2.272 97 G HA2 -0.169 3.793 3.960 0.003 0.000 0.280 97 G HA3 -0.169 3.793 3.960 0.003 0.000 0.280 97 G C 0.105 174.952 174.900 -0.087 0.000 1.067 97 G CA 0.904 45.980 45.100 -0.040 0.000 0.902 97 G HN 1.780 nan 8.290 nan 0.000 0.500 98 T N -3.471 111.009 114.554 -0.124 0.000 2.865 98 T HA 0.757 5.108 4.350 0.003 0.000 0.294 98 T C -0.192 174.378 174.700 -0.217 0.000 1.119 98 T CA -0.216 61.800 62.100 -0.140 0.000 1.007 98 T CB 2.834 71.660 68.868 -0.070 0.000 1.225 98 T HN 0.834 nan 8.240 nan 0.000 0.515 99 C N 1.198 120.384 119.300 -0.190 0.000 2.898 99 C HA 0.834 5.295 4.460 0.003 0.000 0.304 99 C C -1.017 173.926 174.990 -0.078 0.000 1.237 99 C CA -0.880 58.027 59.018 -0.185 0.000 1.529 99 C CB 1.367 28.960 27.740 -0.245 0.000 2.021 99 C HN 1.047 nan 8.230 nan 0.000 0.474 100 L N 2.640 123.841 121.223 -0.037 0.000 2.325 100 L HA 0.821 5.163 4.340 0.003 0.000 0.281 100 L C -0.136 176.752 176.870 0.031 0.000 1.004 100 L CA -0.125 54.713 54.840 -0.005 0.000 0.823 100 L CB 1.007 43.063 42.059 -0.004 0.000 1.236 100 L HN 0.849 nan 8.230 nan 0.000 0.415 101 A N 5.298 128.142 122.820 0.039 0.000 2.287 101 A HA 0.796 5.117 4.320 0.003 0.000 0.317 101 A C -1.277 176.355 177.584 0.080 0.000 1.220 101 A CA -0.506 51.573 52.037 0.070 0.000 0.835 101 A CB 1.206 20.238 19.000 0.054 0.000 1.180 101 A HN 0.527 nan 8.150 nan 0.000 0.500 102 V N 3.974 123.966 119.914 0.130 0.000 2.531 102 V HA 0.404 4.526 4.120 0.003 0.000 0.301 102 V C -0.336 175.872 176.094 0.190 0.000 1.034 102 V CA -0.343 62.039 62.300 0.137 0.000 0.865 102 V CB 1.523 33.418 31.823 0.119 0.000 0.995 102 V HN 0.814 nan 8.190 nan 0.000 0.424 103 L N 4.189 125.490 121.223 0.130 0.000 2.309 103 L HA 0.928 5.269 4.340 0.003 0.000 0.282 103 L C 0.213 177.163 176.870 0.134 0.000 1.036 103 L CA -0.133 54.780 54.840 0.121 0.000 0.806 103 L CB 1.700 43.800 42.059 0.068 0.000 1.220 103 L HN 0.823 nan 8.230 nan 0.000 0.429 104 A N 1.755 124.668 122.820 0.156 0.000 2.606 104 A HA 0.753 5.074 4.320 0.003 0.000 0.293 104 A C -0.325 177.334 177.584 0.125 0.000 1.082 104 A CA -0.280 51.848 52.037 0.152 0.000 0.685 104 A CB 1.248 20.364 19.000 0.193 0.000 1.284 104 A HN 0.705 nan 8.150 nan 0.000 0.408 105 G N -0.296 108.575 108.800 0.119 0.000 2.544 105 G HA2 0.408 4.370 3.960 0.003 0.000 0.242 105 G HA3 0.408 4.370 3.960 0.003 0.000 0.242 105 G C 0.778 175.700 174.900 0.035 0.000 1.247 105 G CA -0.055 45.084 45.100 0.065 0.000 0.840 105 G HN 1.028 nan 8.290 nan 0.000 0.578 106 R N 0.311 120.808 120.500 -0.005 0.000 2.328 106 R HA -0.007 4.334 4.340 0.003 0.000 0.207 106 R C 1.281 177.548 176.300 -0.055 0.000 1.056 106 R CA 1.201 57.298 56.100 -0.006 0.000 1.016 106 R CB 0.036 30.328 30.300 -0.012 0.000 0.872 106 R HN 0.592 nan 8.270 nan 0.000 0.471 107 E N 1.181 121.275 120.200 -0.176 0.000 2.478 107 E HA 0.062 4.414 4.350 0.003 0.000 0.198 107 E C 0.137 176.618 176.600 -0.198 0.000 1.046 107 E CA 0.360 56.564 56.400 -0.328 0.000 0.870 107 E CB 0.259 29.484 29.700 -0.792 0.000 0.818 107 E HN 0.478 nan 8.360 nan 0.000 0.527 108 A N 1.313 124.121 122.820 -0.019 0.000 2.371 108 A HA 0.045 4.367 4.320 0.003 0.000 0.257 108 A C -0.061 177.567 177.584 0.074 0.000 1.089 108 A CA -0.457 51.648 52.037 0.112 0.000 0.794 108 A CB 0.464 19.551 19.000 0.144 0.000 1.029 108 A HN 0.022 nan 8.150 nan 0.000 0.488 109 D N 2.044 122.484 120.400 0.067 0.000 2.336 109 D HA 0.377 5.018 4.640 0.003 0.000 0.249 109 D C 0.906 177.218 176.300 0.020 0.000 1.213 109 D CA 0.457 54.482 54.000 0.041 0.000 0.870 109 D CB 1.210 42.029 40.800 0.031 0.000 1.076 109 D HN 0.442 nan 8.370 nan 0.000 0.483 110 A N 3.638 126.482 122.820 0.040 0.000 2.208 110 A HA 0.218 4.540 4.320 0.003 0.000 0.209 110 A C 1.870 179.443 177.584 -0.018 0.000 1.161 110 A CA 1.024 53.070 52.037 0.015 0.000 0.782 110 A CB -0.015 19.100 19.000 0.192 0.000 0.816 110 A HN 0.607 nan 8.150 nan 0.000 0.477 111 A N -0.292 122.534 122.820 0.009 0.000 1.855 111 A HA 0.092 4.413 4.320 0.003 0.000 0.213 111 A C 2.112 179.706 177.584 0.016 0.000 1.195 111 A CA 1.475 53.520 52.037 0.013 0.000 0.610 111 A CB -0.933 18.073 19.000 0.010 0.000 0.837 111 A HN 0.326 nan 8.150 nan 0.000 0.444 112 V N 0.197 120.117 119.914 0.010 0.000 2.252 112 V HA -0.270 3.852 4.120 0.003 0.000 0.249 112 V C 2.534 178.648 176.094 0.033 0.000 1.056 112 V CA 2.152 64.475 62.300 0.038 0.000 1.022 112 V CB -0.969 30.866 31.823 0.020 0.000 0.641 112 V HN 0.590 nan 8.190 nan 0.000 0.445 113 L N 1.385 122.570 121.223 -0.064 0.000 2.191 113 L HA 0.013 4.355 4.340 0.003 0.000 0.212 113 L C 2.195 178.936 176.870 -0.215 0.000 1.103 113 L CA 2.276 57.019 54.840 -0.162 0.000 0.769 113 L CB -1.198 40.691 42.059 -0.284 0.000 0.908 113 L HN 0.257 nan 8.230 nan 0.000 0.438 114 G N -1.791 106.902 108.800 -0.178 0.000 2.408 114 G HA2 -0.311 3.651 3.960 0.003 0.000 0.215 114 G HA3 -0.311 3.651 3.960 0.003 0.000 0.215 114 G C 1.535 176.416 174.900 -0.032 0.000 1.156 114 G CA 0.732 45.748 45.100 -0.140 0.000 0.793 114 G HN 0.555 nan 8.290 nan 0.000 0.535 115 Y N 1.306 121.555 120.300 -0.084 0.000 2.133 115 Y HA 0.066 4.618 4.550 0.003 0.000 0.287 115 Y C 1.585 177.452 175.900 -0.055 0.000 1.134 115 Y CA 0.911 58.979 58.100 -0.053 0.000 1.133 115 Y CB -0.040 38.396 38.460 -0.041 0.000 0.987 115 Y HN 0.028 nan 8.280 nan 0.000 0.502 121 V N 1.423 121.306 119.914 -0.052 0.000 2.282 121 V HA -0.305 3.817 4.120 0.003 0.000 0.249 121 V C 2.375 178.461 176.094 -0.014 0.000 1.057 121 V CA 2.581 64.865 62.300 -0.027 0.000 1.032 121 V CB -0.685 31.120 31.823 -0.030 0.000 0.645 121 V HN 0.387 nan 8.190 nan 0.000 0.447 122 K N 0.471 120.853 120.400 -0.031 0.000 2.148 122 K HA -0.117 4.204 4.320 0.003 0.000 0.204 122 K C 2.346 178.949 176.600 0.004 0.000 1.050 122 K CA 1.599 57.875 56.287 -0.018 0.000 0.942 122 K CB -0.285 32.195 32.500 -0.033 0.000 0.724 122 K HN 0.663 nan 8.250 nan 0.000 0.446 123 S N 0.888 116.594 115.700 0.010 0.000 2.414 123 S HA -0.076 4.396 4.470 0.003 0.000 0.227 123 S C 2.149 176.836 174.600 0.145 0.000 1.022 123 S CA 0.856 59.090 58.200 0.057 0.000 0.958 123 S CB -0.497 62.729 63.200 0.043 0.000 0.797 123 S HN 0.179 nan 8.310 nan 0.000 0.493 124 V N -0.491 119.497 119.914 0.124 0.000 3.129 124 V HA 0.210 4.332 4.120 0.003 0.000 0.259 124 V C 2.480 178.695 176.094 0.202 0.000 1.116 124 V CA 0.901 63.330 62.300 0.215 0.000 1.127 124 V CB -1.107 30.775 31.823 0.098 0.000 0.742 124 V HN 0.431 nan 8.190 nan 0.000 0.474 125 R N 1.675 122.227 120.500 0.087 0.000 2.133 125 R HA -0.166 4.176 4.340 0.003 0.000 0.245 125 R C -0.027 176.276 176.300 0.005 0.000 1.137 125 R CA 2.790 58.911 56.100 0.035 0.000 0.947 125 R CB -1.691 28.612 30.300 0.005 0.000 0.865 125 R HN 0.504 nan 8.270 nan 0.000 0.437 126 P HA -0.110 nan 4.420 nan 0.000 0.220 126 P C 0.508 177.676 177.300 -0.219 0.000 1.148 126 P CA 1.321 64.304 63.100 -0.194 0.000 0.803 126 P CB -0.147 31.338 31.700 -0.358 0.000 0.782 127 Y N -1.065 119.234 120.300 -0.002 0.000 2.314 127 Y HA 0.032 4.586 4.550 0.007 0.000 0.294 127 Y C 1.771 177.669 175.900 -0.002 0.000 1.119 127 Y CA 0.133 58.233 58.100 0.000 0.000 1.179 127 Y CB -0.935 37.528 38.460 0.004 0.000 1.025 127 Y HN -0.163 nan 8.280 nan 0.000 0.541 128 L N 0.000 121.310 121.223 0.145 0.000 2.949 128 L HA 0.000 4.342 4.340 0.003 0.000 0.249 128 L CA 0.000 54.885 54.840 0.074 0.000 0.813 128 L CB 0.000 42.090 42.059 0.052 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502