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 2nlj_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVVVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.599 174.600 -0.001 0.000 1.055 22 S CA 0.000 58.207 58.200 0.011 0.000 1.107 22 S CB 0.000 63.217 63.200 0.028 0.000 0.593 23 A N 0.480 123.292 122.820 -0.014 0.000 2.448 23 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 23 A C 1.418 178.871 177.584 -0.219 0.000 1.080 23 A CA 0.473 52.419 52.037 -0.152 0.000 0.779 23 A CB -0.233 18.540 19.000 -0.378 0.000 1.026 23 A HN 1.840 nan 8.150 nan 0.000 0.499 24 L N 1.421 122.553 121.223 -0.152 0.000 1.989 24 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 24 L C 2.409 179.200 176.870 -0.132 0.000 1.071 24 L CA 3.202 57.990 54.840 -0.088 0.000 0.749 24 L CB -1.331 40.720 42.059 -0.013 0.000 0.890 24 L HN 0.964 nan 8.230 nan 0.000 0.431 25 H N -3.932 115.027 119.070 -0.186 0.000 2.422 25 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 25 H C 1.826 176.994 175.328 -0.267 0.000 1.098 25 H CA 1.807 57.674 56.048 -0.302 0.000 1.315 25 H CB -1.204 28.262 29.762 -0.495 0.000 1.382 25 H HN 0.518 nan 8.280 nan 0.000 0.523 26 W N 1.288 122.385 121.300 -0.337 0.000 2.476 26 W HA 0.119 4.779 4.660 -0.000 0.000 0.281 26 W C 2.444 178.874 176.519 -0.148 0.000 1.230 26 W CA 0.009 57.223 57.345 -0.218 0.000 1.287 26 W CB 0.174 29.462 29.460 -0.286 0.000 1.108 26 W HN 0.060 nan 8.180 nan 0.000 0.567 27 R N 0.339 120.878 120.500 0.064 0.000 2.062 27 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 27 R C 2.433 178.741 176.300 0.012 0.000 1.128 27 R CA 1.443 57.558 56.100 0.025 0.000 0.960 27 R CB -0.912 29.384 30.300 -0.006 0.000 0.855 27 R HN 0.093 nan 8.270 nan 0.000 0.432 28 A N 1.459 124.278 122.820 -0.002 0.000 1.902 28 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 28 A C 2.389 179.970 177.584 -0.004 0.000 1.181 28 A CA 1.754 53.785 52.037 -0.011 0.000 0.623 28 A CB -0.734 18.255 19.000 -0.019 0.000 0.818 28 A HN 0.400 nan 8.150 nan 0.000 0.443 29 A N -0.442 122.393 122.820 0.026 0.000 1.883 29 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 29 A C 2.460 180.052 177.584 0.013 0.000 1.186 29 A CA 2.084 54.143 52.037 0.037 0.000 0.624 29 A CB -1.502 17.585 19.000 0.144 0.000 0.822 29 A HN 0.755 nan 8.150 nan 0.000 0.444 30 G N -0.550 108.268 108.800 0.030 0.000 2.459 30 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 30 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 30 G C 1.806 176.693 174.900 -0.023 0.000 1.183 30 G CA 1.751 46.850 45.100 -0.002 0.000 0.776 30 G HN 0.852 nan 8.290 nan 0.000 0.552 31 A N 1.329 124.137 122.820 -0.019 0.000 1.883 31 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 31 A C 2.869 180.427 177.584 -0.042 0.000 1.186 31 A CA 2.700 54.721 52.037 -0.028 0.000 0.624 31 A CB -1.033 17.953 19.000 -0.023 0.000 0.822 31 A HN 0.967 nan 8.150 nan 0.000 0.444 32 A N -1.240 121.550 122.820 -0.050 0.000 1.917 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 32 A C 2.315 179.835 177.584 -0.106 0.000 1.182 32 A CA 2.485 54.475 52.037 -0.078 0.000 0.633 32 A CB -1.333 17.613 19.000 -0.090 0.000 0.819 32 A HN 0.464 nan 8.150 nan 0.000 0.448 33 T N -0.599 113.895 114.554 -0.100 0.000 2.737 33 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 33 T C 1.885 176.538 174.700 -0.079 0.000 1.038 33 T CA 1.521 63.554 62.100 -0.112 0.000 1.144 33 T CB -0.419 68.398 68.868 -0.085 0.000 0.866 33 T HN 0.149 nan 8.240 nan 0.000 0.434 34 V N 1.369 121.249 119.914 -0.056 0.000 2.343 34 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 34 V C 2.429 178.497 176.094 -0.042 0.000 1.051 34 V CA 1.403 63.678 62.300 -0.042 0.000 1.036 34 V CB -0.560 31.243 31.823 -0.034 0.000 0.654 34 V HN 0.405 nan 8.190 nan 0.000 0.451 35 L N -0.898 120.296 121.223 -0.047 0.000 2.046 35 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 35 L C 2.388 179.229 176.870 -0.048 0.000 1.077 35 L CA 1.552 56.367 54.840 -0.043 0.000 0.747 35 L CB -0.232 41.801 42.059 -0.043 0.000 0.896 35 L HN 0.359 nan 8.230 nan 0.000 0.432 36 L N -0.788 120.391 121.223 -0.073 0.000 2.017 36 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 36 L C 2.314 179.154 176.870 -0.050 0.000 1.073 36 L CA 1.739 56.530 54.840 -0.082 0.000 0.745 36 L CB -0.458 41.510 42.059 -0.151 0.000 0.894 36 L HN -0.003 nan 8.230 nan 0.000 0.432 37 V N -0.146 119.742 119.914 -0.043 0.000 2.469 37 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 37 V C 2.475 178.565 176.094 -0.006 0.000 1.064 37 V CA 2.132 64.421 62.300 -0.017 0.000 1.066 37 V CB -0.610 31.204 31.823 -0.015 0.000 0.667 37 V HN 0.452 nan 8.190 nan 0.000 0.461 38 I N -0.631 119.931 120.570 -0.014 0.000 2.286 38 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 38 I C 2.373 178.494 176.117 0.006 0.000 1.104 38 I CA 0.974 62.269 61.300 -0.008 0.000 1.397 38 I CB -0.330 37.661 38.000 -0.016 0.000 1.072 38 I HN 0.129 nan 8.210 nan 0.000 0.417 39 V N 1.334 121.249 119.914 0.002 0.000 2.332 39 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 39 V C 2.434 178.549 176.094 0.036 0.000 1.055 39 V CA 1.677 63.988 62.300 0.017 0.000 1.038 39 V CB -0.523 31.300 31.823 0.000 0.000 0.651 39 V HN 0.354 nan 8.190 nan 0.000 0.450 40 L N -0.747 120.489 121.223 0.021 0.000 1.990 40 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 40 L C 2.447 179.371 176.870 0.090 0.000 1.072 40 L CA 1.816 56.679 54.840 0.039 0.000 0.755 40 L CB -0.702 41.374 42.059 0.029 0.000 0.889 40 L HN 0.305 nan 8.230 nan 0.000 0.432 41 L N -0.397 120.870 121.223 0.073 0.000 1.994 41 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 41 L C 2.932 179.869 176.870 0.112 0.000 1.071 41 L CA 1.311 56.201 54.840 0.083 0.000 0.745 41 L CB -0.915 41.163 42.059 0.032 0.000 0.892 41 L HN 0.241 nan 8.230 nan 0.000 0.431 42 A N 0.549 123.419 122.820 0.082 0.000 1.908 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 42 A C 2.420 180.123 177.584 0.199 0.000 1.181 42 A CA 1.875 53.977 52.037 0.109 0.000 0.627 42 A CB -1.384 17.655 19.000 0.064 0.000 0.818 42 A HN 0.471 nan 8.150 nan 0.000 0.445 43 G N -0.808 108.104 108.800 0.187 0.000 2.422 43 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 43 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 43 G C 1.812 176.930 174.900 0.363 0.000 1.146 43 G CA 1.325 46.582 45.100 0.262 0.000 0.769 43 G HN 0.499 nan 8.290 nan 0.000 0.547 44 S N -0.361 115.539 115.700 0.334 0.000 2.356 44 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 44 S C 1.971 176.798 174.600 0.378 0.000 1.032 44 S CA 1.219 59.647 58.200 0.379 0.000 1.005 44 S CB -0.455 62.944 63.200 0.331 0.000 0.867 44 S HN 0.521 nan 8.310 nan 0.000 0.449 45 Y N 2.081 122.501 120.300 0.201 0.000 2.200 45 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 45 Y C 1.865 177.880 175.900 0.191 0.000 1.137 45 Y CA 1.281 59.488 58.100 0.179 0.000 1.163 45 Y CB -0.313 38.153 38.460 0.011 0.000 0.988 45 Y HN 0.129 nan 8.280 nan 0.000 0.518 46 L N -0.563 120.816 121.223 0.260 0.000 2.156 46 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 46 L C 2.727 179.638 176.870 0.070 0.000 1.095 46 L CA 0.848 55.770 54.840 0.137 0.000 0.770 46 L CB -0.855 41.313 42.059 0.182 0.000 0.914 46 L HN 0.292 nan 8.230 nan 0.000 0.439 47 A N -0.139 122.741 122.820 0.099 0.000 1.902 47 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 47 A C 2.354 179.875 177.584 -0.106 0.000 1.181 47 A CA 1.702 53.716 52.037 -0.039 0.000 0.623 47 A CB -0.775 18.123 19.000 -0.171 0.000 0.818 47 A HN 0.169 nan 8.150 nan 0.000 0.443 48 V N -0.523 119.345 119.914 -0.076 0.000 2.343 48 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 48 V C 2.490 178.491 176.094 -0.154 0.000 1.051 48 V CA 1.940 64.145 62.300 -0.158 0.000 1.036 48 V CB -0.675 31.015 31.823 -0.221 0.000 0.654 48 V HN 0.550 nan 8.190 nan 0.000 0.451 49 L N 0.313 121.448 121.223 -0.148 0.000 2.056 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 49 L C 2.420 179.252 176.870 -0.063 0.000 1.078 49 L CA 2.236 56.993 54.840 -0.138 0.000 0.749 49 L CB -0.715 41.234 42.059 -0.182 0.000 0.901 49 L HN 0.248 nan 8.230 nan 0.000 0.433 50 A N -1.314 121.493 122.820 -0.022 0.000 1.929 50 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 50 A C 2.139 179.735 177.584 0.021 0.000 1.176 50 A CA 1.246 53.318 52.037 0.059 0.000 0.628 50 A CB -0.352 18.735 19.000 0.145 0.000 0.816 50 A HN 0.439 nan 8.150 nan 0.000 0.444 51 E N 0.366 120.534 120.200 -0.054 0.000 2.076 51 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 51 E C 0.556 177.106 176.600 -0.083 0.000 0.979 51 E CA 0.155 56.503 56.400 -0.087 0.000 0.807 51 E CB -0.255 29.348 29.700 -0.163 0.000 0.761 51 E HN 0.472 nan 8.360 nan 0.000 0.454 52 R N 0.178 120.621 120.500 -0.096 0.000 2.538 52 R HA 0.130 4.470 4.340 -0.000 0.000 0.282 52 R C 0.993 177.261 176.300 -0.052 0.000 1.009 52 R CA 1.016 57.064 56.100 -0.087 0.000 1.063 52 R CB 0.211 30.449 30.300 -0.103 0.000 0.945 52 R HN 0.387 nan 8.270 nan 0.000 0.414 53 G N 0.905 109.678 108.800 -0.045 0.000 2.218 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 53 G C -0.086 174.801 174.900 -0.022 0.000 0.994 53 G CA -0.116 44.968 45.100 -0.026 0.000 0.637 53 G HN 0.815 nan 8.290 nan 0.000 0.505 54 A N 1.333 124.134 122.820 -0.032 0.000 2.273 54 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 54 A C -2.028 175.533 177.584 -0.038 0.000 1.358 54 A CA -1.284 50.735 52.037 -0.030 0.000 0.910 54 A CB 0.634 19.615 19.000 -0.032 0.000 1.159 54 A HN 0.112 nan 8.150 nan 0.000 0.526 55 P HA 0.219 nan 4.420 nan 0.000 0.261 55 P C 1.190 178.470 177.300 -0.034 0.000 1.173 55 P CA 1.962 65.045 63.100 -0.030 0.000 0.760 55 P CB 0.623 32.311 31.700 -0.020 0.000 0.783 56 G N 1.798 110.573 108.800 -0.041 0.000 2.225 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 56 G C 0.473 175.327 174.900 -0.077 0.000 0.988 56 G CA -0.017 45.056 45.100 -0.046 0.000 0.625 56 G HN 0.873 nan 8.290 nan 0.000 0.527 57 A N -0.105 122.662 122.820 -0.088 0.000 2.498 57 A HA 0.618 4.938 4.320 -0.000 0.000 0.239 57 A C 1.054 178.549 177.584 -0.148 0.000 1.068 57 A CA 1.330 53.289 52.037 -0.129 0.000 0.766 57 A CB 0.315 19.242 19.000 -0.120 0.000 1.003 57 A HN 0.514 nan 8.150 nan 0.000 0.497 58 Q N 0.687 120.366 119.800 -0.202 0.000 2.280 58 Q HA 0.139 4.479 4.340 -0.000 0.000 0.228 58 Q C -0.195 175.686 176.000 -0.198 0.000 0.857 58 Q CA -0.212 55.480 55.803 -0.185 0.000 0.939 58 Q CB 0.364 28.981 28.738 -0.202 0.000 1.114 58 Q HN 0.597 nan 8.270 nan 0.000 0.514 59 L N 2.443 123.507 121.223 -0.266 0.000 2.727 59 L HA 0.160 4.500 4.340 -0.000 0.000 0.237 59 L C 0.602 177.326 176.870 -0.243 0.000 1.370 59 L CA 0.531 55.186 54.840 -0.308 0.000 1.248 59 L CB -0.329 41.420 42.059 -0.516 0.000 1.556 59 L HN 0.217 nan 8.230 nan 0.000 0.420 60 I N -2.724 117.728 120.570 -0.197 0.000 4.081 60 I HA 0.322 4.492 4.170 -0.000 0.000 0.333 60 I C 0.011 175.964 176.117 -0.274 0.000 1.413 60 I CA -0.127 61.044 61.300 -0.214 0.000 1.110 60 I CB 0.207 38.104 38.000 -0.171 0.000 1.082 60 I HN 0.281 nan 8.210 nan 0.000 0.402 61 T N -3.622 110.783 114.554 -0.248 0.000 2.900 61 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 61 T C 0.321 174.881 174.700 -0.233 0.000 1.044 61 T CA -0.520 61.400 62.100 -0.300 0.000 0.995 61 T CB 1.598 70.386 68.868 -0.134 0.000 1.072 61 T HN 0.158 nan 8.240 nan 0.000 0.473 62 Y N 0.909 121.236 120.300 0.045 0.000 2.145 62 Y HA 0.028 4.578 4.550 -0.000 0.000 0.286 62 Y C -0.600 175.370 175.900 0.117 0.000 1.145 62 Y CA 0.975 59.127 58.100 0.085 0.000 1.148 62 Y CB -1.869 36.650 38.460 0.097 0.000 0.981 62 Y HN 0.506 nan 8.280 nan 0.000 0.507 63 P HA -0.249 nan 4.420 nan 0.000 0.215 63 P C 1.108 178.543 177.300 0.224 0.000 1.157 63 P CA 2.355 65.572 63.100 0.194 0.000 0.874 63 P CB -0.149 31.626 31.700 0.124 0.000 0.790 64 R N -0.414 120.204 120.500 0.197 0.000 2.119 64 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 64 R C 2.130 178.644 176.300 0.357 0.000 1.088 64 R CA 1.322 57.592 56.100 0.283 0.000 0.984 64 R CB -1.361 29.057 30.300 0.198 0.000 0.884 64 R HN 0.006 nan 8.270 nan 0.000 0.447 65 A N 1.899 124.879 122.820 0.266 0.000 1.940 65 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 65 A C 2.137 180.000 177.584 0.466 0.000 1.176 65 A CA 1.199 53.430 52.037 0.324 0.000 0.631 65 A CB -0.414 18.720 19.000 0.225 0.000 0.814 65 A HN 0.345 nan 8.150 nan 0.000 0.446 66 L N -0.984 120.466 121.223 0.379 0.000 2.093 66 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 66 L C 2.174 179.255 176.870 0.352 0.000 1.085 66 L CA 1.815 56.852 54.840 0.329 0.000 0.755 66 L CB -0.725 41.496 42.059 0.271 0.000 0.904 66 L HN 0.711 nan 8.230 nan 0.000 0.435 67 W N -1.058 120.362 121.300 0.199 0.000 2.381 67 W HA -0.283 4.377 4.660 -0.000 0.000 0.301 67 W C 2.208 178.849 176.519 0.203 0.000 1.205 67 W CA 1.028 58.478 57.345 0.175 0.000 1.285 67 W CB -0.663 28.898 29.460 0.168 0.000 1.133 67 W HN 0.440 nan 8.180 nan 0.000 0.521 68 W N 2.765 124.059 121.300 -0.011 0.000 2.338 68 W HA -0.269 4.391 4.660 -0.000 0.000 0.304 68 W C 2.803 179.252 176.519 -0.116 0.000 1.212 68 W CA 3.557 60.819 57.345 -0.139 0.000 1.264 68 W CB -0.717 28.742 29.460 -0.003 0.000 1.142 68 W HN -0.069 nan 8.180 nan 0.000 0.512 69 S N -0.454 115.123 115.700 -0.204 0.000 2.383 69 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 69 S C 1.810 176.189 174.600 -0.367 0.000 1.026 69 S CA 1.411 59.319 58.200 -0.486 0.000 0.981 69 S CB -0.997 62.160 63.200 -0.071 0.000 0.818 69 S HN 0.135 nan 8.310 nan 0.000 0.472 70 V N 2.360 122.149 119.914 -0.208 0.000 2.307 70 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 70 V C 2.788 178.682 176.094 -0.333 0.000 1.045 70 V CA 2.057 64.261 62.300 -0.160 0.000 1.024 70 V CB -0.788 31.038 31.823 0.004 0.000 0.651 70 V HN 0.539 nan 8.190 nan 0.000 0.449 71 E N -0.200 119.655 120.200 -0.576 0.000 2.033 71 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 71 E C 2.261 178.568 176.600 -0.489 0.000 1.011 71 E CA 2.079 58.092 56.400 -0.644 0.000 0.815 71 E CB -0.385 28.872 29.700 -0.739 0.000 0.755 71 E HN 0.581 nan 8.360 nan 0.000 0.451 72 T N 0.982 115.181 114.554 -0.592 0.000 2.652 72 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 72 T C 2.000 176.509 174.700 -0.318 0.000 1.039 72 T CA 1.503 63.292 62.100 -0.517 0.000 1.153 72 T CB -0.367 67.998 68.868 -0.838 0.000 0.863 72 T HN 0.286 nan 8.240 nan 0.000 0.428 73 A N 1.426 124.084 122.820 -0.270 0.000 2.076 73 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 73 A C 2.422 180.017 177.584 0.018 0.000 1.160 73 A CA 2.043 54.028 52.037 -0.087 0.000 0.653 73 A CB -0.891 18.088 19.000 -0.036 0.000 0.801 73 A HN 0.659 nan 8.150 nan 0.000 0.455 74 T N -4.131 110.361 114.554 -0.103 0.000 3.069 74 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 74 T C 0.909 175.458 174.700 -0.252 0.000 1.053 74 T CA 1.226 63.211 62.100 -0.192 0.000 0.964 74 T CB -0.770 67.962 68.868 -0.226 0.000 1.005 74 T HN 1.411 nan 8.240 nan 0.000 0.532 75 T N -0.690 113.728 114.554 -0.226 0.000 4.040 75 T HA -0.252 4.098 4.350 -0.000 0.000 0.341 75 T C 0.985 175.530 174.700 -0.258 0.000 0.758 75 T CA 0.600 62.573 62.100 -0.212 0.000 1.893 75 T CB -2.821 65.956 68.868 -0.153 0.000 1.886 75 T HN 0.425 nan 8.240 nan 0.000 0.833 76 V N 1.106 120.804 119.914 -0.360 0.000 2.720 76 V HA 0.231 4.350 4.120 -0.000 0.000 0.256 76 V C 2.299 178.110 176.094 -0.472 0.000 1.082 76 V CA 2.320 64.330 62.300 -0.483 0.000 1.101 76 V CB -1.190 30.186 31.823 -0.745 0.000 0.693 76 V HN 2.209 nan 8.190 nan 0.000 0.479 77 G N -1.132 107.464 108.800 -0.340 0.000 2.295 77 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 77 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 77 G C 0.286 175.165 174.900 -0.034 0.000 1.055 77 G CA 0.757 45.759 45.100 -0.163 0.000 0.922 77 G HN 0.610 nan 8.290 nan 0.000 0.503 78 Y N -0.465 119.838 120.300 0.006 0.000 2.373 78 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 78 Y C 2.533 178.489 175.900 0.093 0.000 1.129 78 Y CA 0.451 58.589 58.100 0.063 0.000 1.226 78 Y CB 0.245 38.769 38.460 0.107 0.000 1.000 78 Y HN 0.963 nan 8.280 nan 0.000 0.549 79 G N 1.125 110.079 108.800 0.257 0.000 2.160 79 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 79 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 79 G C 0.425 175.516 174.900 0.319 0.000 1.008 79 G CA 0.665 45.921 45.100 0.260 0.000 0.724 79 G HN 0.574 nan 8.290 nan 0.000 0.514 80 D N -0.656 119.931 120.400 0.310 0.000 2.333 80 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 80 D C 1.048 177.465 176.300 0.195 0.000 0.984 80 D CA 0.533 54.684 54.000 0.253 0.000 0.873 80 D CB 0.318 41.279 40.800 0.270 0.000 0.935 80 D HN 0.527 nan 8.370 nan 0.000 0.521 81 L N -0.060 121.311 121.223 0.246 0.000 2.513 81 L HA 0.479 4.819 4.340 -0.000 0.000 0.261 81 L C -1.636 175.367 176.870 0.221 0.000 0.945 81 L CA -1.360 53.526 54.840 0.077 0.000 0.848 81 L CB 2.157 44.300 42.059 0.140 0.000 1.334 81 L HN 0.005 nan 8.230 nan 0.000 0.407 82 Y N 1.279 121.590 120.300 0.019 0.000 2.604 82 Y HA 0.695 5.245 4.550 -0.000 0.000 0.331 82 Y C -3.073 172.741 175.900 -0.144 0.000 1.158 82 Y CA -2.359 55.769 58.100 0.047 0.000 1.056 82 Y CB 0.649 39.193 38.460 0.139 0.000 1.330 82 Y HN 0.276 nan 8.280 nan 0.000 0.457 83 P HA 0.182 nan 4.420 nan 0.000 0.272 83 P C 0.348 177.690 177.300 0.069 0.000 1.223 83 P CA -0.160 62.879 63.100 -0.102 0.000 0.784 83 P CB 2.302 33.957 31.700 -0.074 0.000 0.923 84 V N -1.723 118.186 119.914 -0.007 0.000 3.432 84 V HA 0.183 4.303 4.120 -0.000 0.000 0.298 84 V C 0.759 176.853 176.094 0.000 0.000 1.464 84 V CA 0.576 62.898 62.300 0.036 0.000 1.046 84 V CB -0.433 31.398 31.823 0.012 0.000 0.887 84 V HN 0.682 nan 8.190 nan 0.000 0.441 85 T N -2.377 112.167 114.554 -0.018 0.000 2.952 85 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 85 T C 0.783 175.444 174.700 -0.066 0.000 1.024 85 T CA 0.092 62.172 62.100 -0.034 0.000 1.029 85 T CB 2.360 71.226 68.868 -0.003 0.000 1.094 85 T HN 0.127 nan 8.240 nan 0.000 0.515 86 L N 0.198 121.316 121.223 -0.175 0.000 1.989 86 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 86 L C 2.243 178.935 176.870 -0.296 0.000 1.071 86 L CA 1.570 56.217 54.840 -0.322 0.000 0.749 86 L CB -1.095 40.616 42.059 -0.580 0.000 0.890 86 L HN 0.863 nan 8.230 nan 0.000 0.431 87 W N -0.336 120.974 121.300 0.016 0.000 2.363 87 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 87 W C 2.415 178.953 176.519 0.031 0.000 1.212 87 W CA 0.691 58.050 57.345 0.023 0.000 1.260 87 W CB -0.743 28.725 29.460 0.013 0.000 1.131 87 W HN 0.335 nan 8.180 nan 0.000 0.530 88 G N 0.469 109.381 108.800 0.187 0.000 2.418 88 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 88 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 88 G C 1.460 176.446 174.900 0.142 0.000 1.158 88 G CA 0.794 45.954 45.100 0.100 0.000 0.771 88 G HN 0.170 nan 8.290 nan 0.000 0.545 89 R N -0.712 119.850 120.500 0.103 0.000 2.096 89 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 89 R C 2.675 179.062 176.300 0.145 0.000 1.127 89 R CA 1.224 57.396 56.100 0.119 0.000 0.968 89 R CB -0.636 29.692 30.300 0.047 0.000 0.861 89 R HN 0.375 nan 8.270 nan 0.000 0.440 90 C N -0.211 119.174 119.300 0.142 0.000 2.429 90 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 90 C C 2.628 177.748 174.990 0.217 0.000 1.262 90 C CA 0.542 59.669 59.018 0.180 0.000 1.733 90 C CB -0.569 27.341 27.740 0.283 0.000 2.010 90 C HN 0.309 nan 8.230 nan 0.000 0.483 91 V N 1.288 121.361 119.914 0.265 0.000 2.407 91 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 91 V C 2.651 178.933 176.094 0.314 0.000 1.055 91 V CA 2.144 64.614 62.300 0.283 0.000 1.049 91 V CB -1.194 30.821 31.823 0.320 0.000 0.662 91 V HN 0.618 nan 8.190 nan 0.000 0.455 92 A N -0.239 122.807 122.820 0.377 0.000 1.902 92 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 92 A C 2.402 180.067 177.584 0.135 0.000 1.181 92 A CA 2.014 54.254 52.037 0.338 0.000 0.623 92 A CB -0.642 18.615 19.000 0.430 0.000 0.818 92 A HN 0.333 nan 8.150 nan 0.000 0.443 93 V N -0.349 119.642 119.914 0.128 0.000 2.295 93 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 93 V C 2.589 178.717 176.094 0.056 0.000 1.049 93 V CA 2.023 64.368 62.300 0.074 0.000 1.024 93 V CB -0.797 31.069 31.823 0.071 0.000 0.648 93 V HN 0.373 nan 8.190 nan 0.000 0.447 94 V N -0.273 119.688 119.914 0.078 0.000 2.287 94 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 94 V C 2.395 178.506 176.094 0.028 0.000 1.053 94 V CA 2.054 64.389 62.300 0.059 0.000 1.027 94 V CB -0.479 31.393 31.823 0.083 0.000 0.646 94 V HN 0.407 nan 8.190 nan 0.000 0.447 95 V N -0.664 119.259 119.914 0.016 0.000 2.261 95 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 95 V C 2.434 178.484 176.094 -0.074 0.000 1.047 95 V CA 2.074 64.342 62.300 -0.053 0.000 1.015 95 V CB -0.445 31.285 31.823 -0.154 0.000 0.642 95 V HN 0.426 nan 8.190 nan 0.000 0.446 96 V N -0.298 119.568 119.914 -0.080 0.000 2.343 96 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 96 V C 2.377 178.459 176.094 -0.021 0.000 1.051 96 V CA 2.326 64.586 62.300 -0.067 0.000 1.036 96 V CB 0.071 31.856 31.823 -0.063 0.000 0.654 96 V HN 0.377 nan 8.190 nan 0.000 0.451 97 V N 0.461 120.371 119.914 -0.007 0.000 2.407 97 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 97 V C 2.782 178.877 176.094 0.002 0.000 1.055 97 V CA 2.041 64.343 62.300 0.004 0.000 1.049 97 V CB -1.153 30.677 31.823 0.010 0.000 0.662 97 V HN 0.654 nan 8.190 nan 0.000 0.455 98 A N 0.343 123.158 122.820 -0.007 0.000 1.930 98 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 98 A C 2.386 179.952 177.584 -0.029 0.000 1.175 98 A CA 1.790 53.814 52.037 -0.021 0.000 0.627 98 A CB -1.019 17.965 19.000 -0.027 0.000 0.815 98 A HN 0.517 nan 8.150 nan 0.000 0.443 99 G N 0.079 108.879 108.800 -0.000 0.000 2.404 99 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 99 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 99 G C 1.526 176.548 174.900 0.203 0.000 1.174 99 G CA 1.043 46.191 45.100 0.079 0.000 0.780 99 G HN 0.456 nan 8.290 nan 0.000 0.537 100 I N 0.870 121.515 120.570 0.125 0.000 2.179 100 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 100 I C 3.005 179.184 176.117 0.102 0.000 1.088 100 I CA 1.501 62.876 61.300 0.125 0.000 1.357 100 I CB -0.599 37.430 38.000 0.048 0.000 1.051 100 I HN 0.095 nan 8.210 nan 0.000 0.409 101 T N 0.136 114.715 114.554 0.042 0.000 2.684 101 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 101 T C 2.136 176.828 174.700 -0.013 0.000 1.036 101 T CA 1.918 64.025 62.100 0.012 0.000 1.148 101 T CB -0.227 68.637 68.868 -0.007 0.000 0.863 101 T HN 0.282 nan 8.240 nan 0.000 0.436 102 S N 0.843 116.500 115.700 -0.072 0.000 2.368 102 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 102 S C 1.716 176.198 174.600 -0.197 0.000 1.030 102 S CA 1.142 59.234 58.200 -0.180 0.000 0.999 102 S CB -0.520 62.486 63.200 -0.323 0.000 0.844 102 S HN 0.471 nan 8.310 nan 0.000 0.459 103 F N 1.493 121.433 119.950 -0.016 0.000 2.259 103 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 103 F C 2.578 178.372 175.800 -0.010 0.000 1.088 103 F CA 0.667 58.661 58.000 -0.011 0.000 1.358 103 F CB -0.650 38.339 39.000 -0.018 0.000 1.040 103 F HN 0.300 nan 8.300 nan 0.000 0.505 104 G N -0.132 108.755 108.800 0.145 0.000 2.421 104 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 104 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 104 G C 1.651 176.569 174.900 0.031 0.000 1.143 104 G CA 0.434 45.580 45.100 0.076 0.000 0.784 104 G HN 0.356 nan 8.290 nan 0.000 0.541 105 L N 0.449 121.677 121.223 0.008 0.000 2.056 105 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 105 L C 2.867 179.725 176.870 -0.020 0.000 1.078 105 L CA 0.908 55.736 54.840 -0.020 0.000 0.749 105 L CB -0.126 41.911 42.059 -0.037 0.000 0.901 105 L HN 0.085 nan 8.230 nan 0.000 0.433 106 V N -0.501 119.417 119.914 0.007 0.000 2.343 106 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 106 V C 2.527 178.635 176.094 0.022 0.000 1.051 106 V CA 2.325 64.646 62.300 0.035 0.000 1.036 106 V CB -0.794 31.080 31.823 0.084 0.000 0.654 106 V HN 0.533 nan 8.190 nan 0.000 0.451 107 T N 0.427 115.005 114.554 0.040 0.000 2.684 107 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 107 T C 2.028 176.702 174.700 -0.044 0.000 1.036 107 T CA 1.787 63.899 62.100 0.020 0.000 1.148 107 T CB -0.449 68.443 68.868 0.041 0.000 0.863 107 T HN 0.583 nan 8.240 nan 0.000 0.436 108 A N 1.165 123.953 122.820 -0.053 0.000 1.933 108 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 108 A C 2.590 180.065 177.584 -0.182 0.000 1.175 108 A CA 1.759 53.739 52.037 -0.095 0.000 0.628 108 A CB -0.930 18.026 19.000 -0.073 0.000 0.814 108 A HN 0.514 nan 8.150 nan 0.000 0.444 109 A N -0.404 122.298 122.820 -0.196 0.000 1.930 109 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 109 A C 2.088 179.389 177.584 -0.472 0.000 1.175 109 A CA 1.271 53.089 52.037 -0.365 0.000 0.627 109 A CB -0.474 18.339 19.000 -0.311 0.000 0.815 109 A HN 0.459 nan 8.150 nan 0.000 0.443 110 L N -0.981 120.077 121.223 -0.274 0.000 2.217 110 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 110 L C 2.968 179.519 176.870 -0.532 0.000 1.107 110 L CA 0.796 55.457 54.840 -0.299 0.000 0.783 110 L CB -0.385 41.545 42.059 -0.214 0.000 0.919 110 L HN 0.444 nan 8.230 nan 0.000 0.442 111 A N -0.496 122.133 122.820 -0.319 0.000 1.929 111 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 111 A C 2.331 179.801 177.584 -0.192 0.000 1.176 111 A CA 1.901 53.822 52.037 -0.193 0.000 0.628 111 A CB -0.679 18.267 19.000 -0.090 0.000 0.816 111 A HN 0.319 nan 8.150 nan 0.000 0.444 112 T N -1.435 112.927 114.554 -0.320 0.000 2.788 112 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 112 T C 1.483 176.004 174.700 -0.298 0.000 1.044 112 T CA 1.439 63.288 62.100 -0.419 0.000 1.139 112 T CB -0.297 68.074 68.868 -0.828 0.000 0.867 112 T HN 0.738 nan 8.240 nan 0.000 0.454 113 W N 1.685 122.693 121.300 -0.486 0.000 2.354 113 W HA -0.051 4.609 4.660 -0.000 0.000 0.315 113 W C 1.502 178.063 176.519 0.071 0.000 1.206 113 W CA 0.553 57.813 57.345 -0.141 0.000 1.290 113 W CB -0.862 28.594 29.460 -0.007 0.000 1.152 113 W HN 0.147 nan 8.180 nan 0.000 0.489 114 F N 0.312 120.193 119.950 -0.114 0.000 2.126 114 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 114 F C 2.473 178.166 175.800 -0.179 0.000 1.096 114 F CA 1.412 59.246 58.000 -0.276 0.000 1.255 114 F CB -1.651 37.246 39.000 -0.171 0.000 0.997 114 F HN -0.271 nan 8.300 nan 0.000 0.479 115 V N 0.033 119.991 119.914 0.073 0.000 2.407 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 115 V C 2.669 178.764 176.094 0.001 0.000 1.055 115 V CA 1.964 64.273 62.300 0.015 0.000 1.049 115 V CB -1.447 30.366 31.823 -0.016 0.000 0.662 115 V HN 0.448 nan 8.190 nan 0.000 0.455 116 G N -0.367 108.437 108.800 0.008 0.000 2.402 116 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 116 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 116 G C 1.856 176.778 174.900 0.037 0.000 1.162 116 G CA 1.228 46.352 45.100 0.040 0.000 0.777 116 G HN 0.535 nan 8.290 nan 0.000 0.539 117 R N 0.461 120.962 120.500 0.002 0.000 2.115 117 R HA 0.074 4.414 4.340 -0.000 0.000 0.230 117 R C 2.229 178.503 176.300 -0.044 0.000 1.111 117 R CA 1.985 58.064 56.100 -0.034 0.000 0.976 117 R CB -0.940 29.264 30.300 -0.160 0.000 0.870 117 R HN 0.491 nan 8.270 nan 0.000 0.445 118 E N 0.377 120.547 120.200 -0.049 0.000 2.204 118 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 118 E C 2.044 178.628 176.600 -0.025 0.000 0.989 118 E CA 1.204 57.575 56.400 -0.049 0.000 0.824 118 E CB 0.068 29.739 29.700 -0.048 0.000 0.756 118 E HN 0.587 nan 8.360 nan 0.000 0.477 119 Q N 0.338 120.132 119.800 -0.010 0.000 2.123 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 119 Q C 1.988 177.990 176.000 0.003 0.000 0.966 119 Q CA 1.344 57.146 55.803 -0.001 0.000 0.845 119 Q CB -0.134 28.608 28.738 0.007 0.000 0.907 119 Q HN 0.508 nan 8.270 nan 0.000 0.439 120 E N 0.567 120.773 120.200 0.009 0.000 2.051 120 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 120 E C 1.960 178.562 176.600 0.004 0.000 0.991 120 E CA 0.678 57.087 56.400 0.015 0.000 0.799 120 E CB -0.170 29.548 29.700 0.030 0.000 0.748 120 E HN 0.171 nan 8.360 nan 0.000 0.449 121 R N 1.131 121.625 120.500 -0.009 0.000 2.341 121 R HA -0.094 4.246 4.340 -0.000 0.000 0.213 121 R C 1.180 177.472 176.300 -0.014 0.000 1.082 121 R CA 0.817 56.907 56.100 -0.017 0.000 1.017 121 R CB 0.104 30.383 30.300 -0.035 0.000 0.860 121 R HN 0.012 nan 8.270 nan 0.000 0.473 122 R N -0.758 119.735 120.500 -0.010 0.000 2.507 122 R HA 0.134 4.474 4.340 -0.000 0.000 0.298 122 R C 0.517 176.815 176.300 -0.003 0.000 0.999 122 R CA 0.433 56.528 56.100 -0.009 0.000 1.082 122 R CB 0.905 31.199 30.300 -0.010 0.000 1.246 122 R HN 0.343 nan 8.270 nan 0.000 0.553 123 G N 0.669 109.469 108.800 0.001 0.000 2.361 123 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.294 123 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.294 123 G C -0.020 174.884 174.900 0.006 0.000 1.004 123 G CA 1.233 46.335 45.100 0.005 0.000 0.870 123 G HN 0.749 nan 8.290 nan 0.000 0.510 124 H N 0.000 119.074 119.070 0.006 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.052 56.048 0.007 0.000 1.023 124 H CB 0.000 29.764 29.762 0.004 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496