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 3lb8_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPD 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 K N 1.295 121.713 120.400 0.029 0.000 2.174 2 K HA 0.725 5.045 4.320 0.001 0.000 0.275 2 K C -0.957 175.653 176.600 0.017 0.000 1.015 2 K CA -0.361 55.943 56.287 0.028 0.000 0.933 2 K CB 0.876 33.388 32.500 0.020 0.000 1.025 2 K HN 0.398 nan 8.250 nan 0.000 0.463 3 V N 2.488 122.419 119.914 0.028 0.000 2.612 3 V HA 0.368 4.488 4.120 0.001 0.000 0.301 3 V C -0.873 175.188 176.094 -0.056 0.000 1.059 3 V CA -1.118 61.157 62.300 -0.042 0.000 0.886 3 V CB 1.803 33.657 31.823 0.053 0.000 1.007 3 V HN 0.386 nan 8.190 nan 0.000 0.426 4 V N 4.694 124.476 119.914 -0.219 0.000 2.435 4 V HA 0.483 4.604 4.120 0.001 0.000 0.290 4 V C -1.076 174.821 176.094 -0.329 0.000 1.030 4 V CA -0.567 61.647 62.300 -0.143 0.000 0.881 4 V CB 1.540 33.284 31.823 -0.132 0.000 0.983 4 V HN 0.795 nan 8.190 nan 0.000 0.445 5 Y N 3.127 123.384 120.300 -0.072 0.000 2.842 5 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 5 Y C 0.100 175.959 175.900 -0.068 0.000 1.019 5 Y CA -0.880 57.175 58.100 -0.075 0.000 1.258 5 Y CB 1.247 39.653 38.460 -0.089 0.000 1.106 5 Y HN 0.393 nan 8.280 nan 0.000 0.545 6 V N 2.781 122.703 119.914 0.014 0.000 2.427 6 V HA 0.190 4.310 4.120 0.001 0.000 0.268 6 V C 0.557 176.675 176.094 0.039 0.000 1.046 6 V CA -0.248 62.059 62.300 0.012 0.000 0.970 6 V CB 0.311 32.119 31.823 -0.025 0.000 1.001 6 V HN 0.706 nan 8.190 nan 0.000 0.476 7 S N 2.581 118.312 115.700 0.052 0.000 2.652 7 S HA 0.262 4.733 4.470 0.001 0.000 0.267 7 S C 0.051 174.719 174.600 0.113 0.000 1.201 7 S CA -0.477 57.775 58.200 0.087 0.000 0.996 7 S CB 0.214 63.471 63.200 0.095 0.000 1.054 7 S HN 0.856 nan 8.310 nan 0.000 0.561 8 H N 1.752 120.848 119.070 0.044 0.000 3.004 8 H HA 0.060 4.617 4.556 0.000 0.000 0.316 8 H C -0.108 175.241 175.328 0.034 0.000 1.014 8 H CA 1.082 57.155 56.048 0.041 0.000 1.454 8 H CB -0.353 29.436 29.762 0.045 0.000 1.472 8 H HN 0.495 nan 8.280 nan 0.000 0.571 9 D N 3.454 123.713 120.400 -0.235 0.000 2.739 9 D HA -0.175 4.465 4.640 0.001 0.000 0.240 9 D C 0.948 177.219 176.300 -0.049 0.000 1.114 9 D CA 1.401 55.316 54.000 -0.142 0.000 0.695 9 D CB -1.190 39.563 40.800 -0.079 0.000 1.078 9 D HN 1.054 nan 8.370 nan 0.000 0.434 10 G N 0.164 108.939 108.800 -0.043 0.000 2.554 10 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 10 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 10 G C 0.348 175.252 174.900 0.006 0.000 1.172 10 G CA 0.668 45.757 45.100 -0.018 0.000 0.950 10 G HN 1.249 nan 8.290 nan 0.000 0.557 11 T N 1.310 115.873 114.554 0.014 0.000 3.219 11 T HA -0.162 4.188 4.350 0.001 0.000 0.433 11 T C 0.766 175.479 174.700 0.022 0.000 0.771 11 T CA 2.230 64.346 62.100 0.026 0.000 2.178 11 T CB -1.335 67.564 68.868 0.051 0.000 1.666 11 T HN 1.663 nan 8.240 nan 0.000 0.607 12 R N 1.541 122.048 120.500 0.012 0.000 2.532 12 R HA 0.749 5.090 4.340 0.001 0.000 0.272 12 R C -0.261 176.051 176.300 0.020 0.000 1.032 12 R CA -1.045 55.065 56.100 0.017 0.000 1.089 12 R CB 0.712 31.013 30.300 0.000 0.000 1.098 12 R HN 0.405 nan 8.270 nan 0.000 0.526 13 R N 0.893 121.423 120.500 0.050 0.000 2.476 13 R HA 0.159 4.499 4.340 0.001 0.000 0.305 13 R C -0.947 175.416 176.300 0.105 0.000 0.965 13 R CA -0.429 55.695 56.100 0.039 0.000 0.867 13 R CB 1.117 31.400 30.300 -0.029 0.000 1.176 13 R HN 0.861 nan 8.270 nan 0.000 0.447 14 E N 5.413 125.648 120.200 0.058 0.000 2.167 14 E HA 0.257 4.607 4.350 0.001 0.000 0.284 14 E C -0.588 176.055 176.600 0.072 0.000 1.016 14 E CA -0.477 55.962 56.400 0.065 0.000 0.817 14 E CB 1.355 31.071 29.700 0.028 0.000 1.080 14 E HN 0.358 nan 8.360 nan 0.000 0.397 15 L N 2.101 123.399 121.223 0.125 0.000 2.793 15 L HA 0.381 4.721 4.340 0.001 0.000 0.242 15 L C -0.527 176.385 176.870 0.069 0.000 1.315 15 L CA -0.846 54.053 54.840 0.098 0.000 1.263 15 L CB 0.904 43.063 42.059 0.165 0.000 2.076 15 L HN 0.745 nan 8.230 nan 0.000 0.575 16 D N -0.603 119.834 120.400 0.062 0.000 3.449 16 D HA 0.155 4.795 4.640 0.001 0.000 0.262 16 D C -0.690 175.634 176.300 0.040 0.000 1.343 16 D CA -0.261 53.764 54.000 0.042 0.000 0.787 16 D CB -0.095 40.719 40.800 0.024 0.000 1.412 16 D HN 0.056 nan 8.370 nan 0.000 0.652 17 V N 0.608 120.556 119.914 0.055 0.000 2.637 17 V HA 0.658 4.779 4.120 0.001 0.000 0.296 17 V C 1.108 177.222 176.094 0.033 0.000 1.046 17 V CA 0.093 62.421 62.300 0.046 0.000 1.066 17 V CB 0.569 32.431 31.823 0.065 0.000 0.968 17 V HN 0.660 nan 8.190 nan 0.000 0.483 18 A N 5.500 128.334 122.820 0.025 0.000 2.250 18 A HA 0.140 4.461 4.320 0.001 0.000 0.284 18 A C 1.313 178.909 177.584 0.020 0.000 1.269 18 A CA 0.627 52.675 52.037 0.019 0.000 0.834 18 A CB -0.235 18.773 19.000 0.015 0.000 1.146 18 A HN 1.059 nan 8.150 nan 0.000 0.509 19 D N -0.014 120.396 120.400 0.016 0.000 2.084 19 D HA -0.043 4.598 4.640 0.001 0.000 0.231 19 D C 1.071 177.381 176.300 0.017 0.000 1.023 19 D CA 1.251 55.261 54.000 0.016 0.000 0.934 19 D CB -1.267 39.540 40.800 0.013 0.000 1.205 19 D HN 0.624 nan 8.370 nan 0.000 0.485 20 G N -0.002 108.807 108.800 0.015 0.000 2.770 20 G HA2 0.458 4.418 3.960 0.001 0.000 0.307 20 G HA3 0.458 4.418 3.960 0.001 0.000 0.307 20 G C -0.737 174.173 174.900 0.017 0.000 0.863 20 G CA -0.426 44.684 45.100 0.016 0.000 1.595 20 G HN 0.253 nan 8.290 nan 0.000 0.496 21 V N 1.781 121.707 119.914 0.021 0.000 2.711 21 V HA 0.337 4.458 4.120 0.001 0.000 0.304 21 V C 0.379 176.492 176.094 0.031 0.000 1.097 21 V CA -1.127 61.187 62.300 0.023 0.000 0.906 21 V CB 1.854 33.691 31.823 0.023 0.000 1.015 21 V HN 0.859 nan 8.190 nan 0.000 0.427 22 S N 4.655 120.373 115.700 0.030 0.000 2.558 22 S HA 0.218 4.688 4.470 0.001 0.000 0.288 22 S C 0.644 175.279 174.600 0.057 0.000 1.318 22 S CA -0.281 57.942 58.200 0.038 0.000 1.056 22 S CB 0.570 63.789 63.200 0.032 0.000 0.853 22 S HN 0.517 nan 8.310 nan 0.000 0.505 23 L N 2.351 123.619 121.223 0.076 0.000 2.700 23 L HA 0.117 4.457 4.340 0.001 0.000 0.240 23 L C 1.964 178.929 176.870 0.157 0.000 1.162 23 L CA 1.013 55.937 54.840 0.140 0.000 0.874 23 L CB -1.116 41.013 42.059 0.116 0.000 1.001 23 L HN 0.827 nan 8.230 nan 0.000 0.447 24 M N -0.713 118.937 119.600 0.083 0.000 2.557 24 M HA -0.085 4.396 4.480 0.001 0.000 0.262 24 M C 2.132 178.441 176.300 0.015 0.000 1.168 24 M CA 1.072 56.403 55.300 0.053 0.000 1.194 24 M CB 0.109 32.732 32.600 0.039 0.000 1.311 24 M HN 0.501 nan 8.290 nan 0.000 0.489 25 Q N 0.214 120.023 119.800 0.015 0.000 2.096 25 Q HA 0.069 4.410 4.340 0.001 0.000 0.197 25 Q C 0.945 176.937 176.000 -0.015 0.000 0.964 25 Q CA 1.353 57.154 55.803 -0.002 0.000 0.838 25 Q CB -0.533 28.207 28.738 0.004 0.000 0.906 25 Q HN 0.449 nan 8.270 nan 0.000 0.444 26 A N -0.001 122.822 122.820 0.004 0.000 3.033 26 A HA 0.574 4.894 4.320 0.001 0.000 0.250 26 A C 0.716 178.275 177.584 -0.041 0.000 1.633 26 A CA 0.457 52.492 52.037 -0.003 0.000 1.290 26 A CB -0.611 18.408 19.000 0.032 0.000 1.048 26 A HN 0.595 nan 8.150 nan 0.000 0.648 27 A N -0.989 121.761 122.820 -0.117 0.000 1.429 27 A HA 0.164 4.485 4.320 0.001 0.000 0.212 27 A C 1.574 179.007 177.584 -0.252 0.000 1.863 27 A CA 0.853 52.708 52.037 -0.302 0.000 1.494 27 A CB -0.704 18.117 19.000 -0.298 0.000 1.413 27 A HN 1.251 nan 8.150 nan 0.000 0.338 28 V N 0.711 120.540 119.914 -0.142 0.000 2.759 28 V HA -0.080 4.040 4.120 0.001 0.000 0.256 28 V C 2.236 178.279 176.094 -0.085 0.000 1.080 28 V CA 2.661 64.899 62.300 -0.103 0.000 1.101 28 V CB -1.046 30.745 31.823 -0.053 0.000 0.698 28 V HN 0.882 nan 8.190 nan 0.000 0.477 29 S N 0.577 116.230 115.700 -0.079 0.000 2.406 29 S HA -0.115 4.355 4.470 0.001 0.000 0.228 29 S C 1.756 176.314 174.600 -0.070 0.000 1.020 29 S CA 1.338 59.503 58.200 -0.059 0.000 0.965 29 S CB -0.867 62.307 63.200 -0.044 0.000 0.798 29 S HN 0.643 nan 8.310 nan 0.000 0.488 30 N N 1.390 120.025 118.700 -0.109 0.000 2.461 30 N HA 0.146 4.887 4.740 0.001 0.000 0.188 30 N C 1.124 176.560 175.510 -0.124 0.000 1.134 30 N CA 0.832 53.814 53.050 -0.114 0.000 0.878 30 N CB 0.459 38.858 38.487 -0.147 0.000 0.972 30 N HN 0.733 nan 8.380 nan 0.000 0.456 31 G N 0.738 109.464 108.800 -0.124 0.000 2.144 31 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 31 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 31 G C 0.062 174.831 174.900 -0.218 0.000 0.988 31 G CA -0.525 44.513 45.100 -0.104 0.000 0.659 31 G HN 0.212 nan 8.290 nan 0.000 0.522 32 I N 3.107 123.491 120.570 -0.309 0.000 2.624 32 I HA 0.061 4.232 4.170 0.001 0.000 0.307 32 I C 1.938 177.862 176.117 -0.322 0.000 1.191 32 I CA -0.071 60.959 61.300 -0.449 0.000 1.708 32 I CB -1.631 36.087 38.000 -0.471 0.000 1.521 32 I HN 0.397 nan 8.210 nan 0.000 0.805 33 Y N 2.311 122.573 120.300 -0.063 0.000 2.315 33 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 33 Y C 1.596 177.475 175.900 -0.035 0.000 1.154 33 Y CA 0.663 58.737 58.100 -0.043 0.000 1.229 33 Y CB -0.956 37.485 38.460 -0.032 0.000 0.980 33 Y HN 0.366 nan 8.280 nan 0.000 0.540 34 D N 1.538 122.017 120.400 0.131 0.000 2.264 34 D HA 0.003 4.644 4.640 0.001 0.000 0.208 34 D C 0.720 177.040 176.300 0.033 0.000 0.966 34 D CA 1.078 55.156 54.000 0.130 0.000 0.864 34 D CB 0.008 40.861 40.800 0.088 0.000 0.933 34 D HN 0.578 nan 8.370 nan 0.000 0.499 35 I N -1.742 118.820 120.570 -0.014 0.000 2.441 35 I HA 0.264 4.434 4.170 0.001 0.000 0.295 35 I C 0.942 177.054 176.117 -0.009 0.000 0.994 35 I CA -0.814 60.478 61.300 -0.014 0.000 1.144 35 I CB 2.168 40.158 38.000 -0.016 0.000 1.314 35 I HN -0.338 nan 8.210 nan 0.000 0.445 36 V N 1.739 121.656 119.914 0.005 0.000 2.996 36 V HA 0.494 4.614 4.120 0.001 0.000 0.235 36 V C 1.349 177.445 176.094 0.003 0.000 1.205 36 V CA 0.478 62.782 62.300 0.007 0.000 1.225 36 V CB -0.855 30.978 31.823 0.016 0.000 0.995 36 V HN 1.308 nan 8.190 nan 0.000 0.484 37 G N 2.129 110.934 108.800 0.009 0.000 2.324 37 G HA2 -0.239 3.721 3.960 0.001 0.000 0.292 37 G HA3 -0.239 3.721 3.960 0.001 0.000 0.292 37 G C 0.104 175.007 174.900 0.006 0.000 1.079 37 G CA 0.604 45.710 45.100 0.009 0.000 1.026 37 G HN 0.469 nan 8.290 nan 0.000 0.506 38 D N -0.326 120.078 120.400 0.007 0.000 2.103 38 D HA -0.188 4.452 4.640 0.001 0.000 0.190 38 D C 2.798 179.101 176.300 0.004 0.000 0.997 38 D CA 1.914 55.917 54.000 0.005 0.000 0.833 38 D CB -0.838 39.966 40.800 0.006 0.000 0.961 38 D HN 0.995 nan 8.370 nan 0.000 0.447 39 C N 0.043 119.346 119.300 0.005 0.000 2.460 39 C HA 0.304 4.765 4.460 0.001 0.000 0.291 39 C C 2.049 177.042 174.990 0.004 0.000 1.493 39 C CA 0.524 59.545 59.018 0.004 0.000 1.748 39 C CB -1.212 26.531 27.740 0.004 0.000 1.656 39 C HN 0.516 nan 8.230 nan 0.000 0.576 40 G N 0.064 108.866 108.800 0.004 0.000 2.284 40 G HA2 0.126 4.087 3.960 0.001 0.000 0.247 40 G HA3 0.126 4.087 3.960 0.001 0.000 0.247 40 G C 1.324 176.227 174.900 0.006 0.000 1.012 40 G CA 0.994 46.096 45.100 0.004 0.000 0.618 40 G HN 2.124 nan 8.290 nan 0.000 0.521 41 G N -1.133 107.671 108.800 0.007 0.000 2.367 41 G HA2 0.118 4.078 3.960 0.001 0.000 0.181 41 G HA3 0.118 4.078 3.960 0.001 0.000 0.181 41 G C 1.497 176.401 174.900 0.008 0.000 1.000 41 G CA 1.378 46.483 45.100 0.009 0.000 0.693 41 G HN 2.155 nan 8.290 nan 0.000 0.480 42 S N 0.500 116.204 115.700 0.005 0.000 2.537 42 S HA 0.405 4.875 4.470 0.001 0.000 0.240 42 S C 1.520 176.122 174.600 0.003 0.000 0.981 42 S CA 1.637 59.839 58.200 0.004 0.000 0.948 42 S CB -0.234 62.968 63.200 0.003 0.000 0.759 42 S HN 2.429 nan 8.310 nan 0.000 0.531 43 A N -0.276 122.546 122.820 0.004 0.000 2.611 43 A HA 0.014 4.334 4.320 0.001 0.000 0.281 43 A C 0.775 178.358 177.584 -0.001 0.000 1.396 43 A CA 0.380 52.418 52.037 0.001 0.000 0.724 43 A CB -1.976 17.024 19.000 0.000 0.000 1.126 43 A HN 1.076 nan 8.150 nan 0.000 0.384 44 S N -1.860 113.840 115.700 -0.001 0.000 2.817 44 S HA 0.199 4.670 4.470 0.001 0.000 0.262 44 S C 1.286 175.885 174.600 -0.002 0.000 1.051 44 S CA 0.676 58.875 58.200 -0.002 0.000 1.185 44 S CB -0.148 63.052 63.200 -0.000 0.000 1.152 44 S HN 1.987 nan 8.310 nan 0.000 0.653 45 C N 0.052 119.352 119.300 -0.000 0.000 2.544 45 C HA 0.845 5.305 4.460 0.001 0.000 0.475 45 C C 1.756 176.748 174.990 0.003 0.000 1.360 45 C CA 0.485 59.505 59.018 0.003 0.000 2.555 45 C CB -0.173 27.571 27.740 0.007 0.000 3.012 45 C HN 0.997 nan 8.230 nan 0.000 0.552 46 A N 1.130 123.953 122.820 0.004 0.000 3.410 46 A HA -0.205 4.115 4.320 0.001 0.000 0.253 46 A C 1.400 179.012 177.584 0.046 0.000 1.178 46 A CA 1.789 53.832 52.037 0.010 0.000 1.334 46 A CB -2.987 16.007 19.000 -0.011 0.000 1.097 46 A HN 1.576 nan 8.150 nan 0.000 0.921 47 T N -2.804 111.769 114.554 0.031 0.000 3.148 47 T HA 0.213 4.563 4.350 0.001 0.000 0.253 47 T C 1.284 176.003 174.700 0.031 0.000 1.134 47 T CA 1.371 63.489 62.100 0.029 0.000 1.051 47 T CB -1.069 67.810 68.868 0.018 0.000 0.959 47 T HN 1.751 nan 8.240 nan 0.000 0.525 48 C N -0.305 119.020 119.300 0.043 0.000 3.255 48 C HA 0.436 4.896 4.460 0.001 0.000 0.282 48 C C 0.847 175.879 174.990 0.070 0.000 1.441 48 C CA -1.516 57.528 59.018 0.044 0.000 1.785 48 C CB -2.218 25.543 27.740 0.037 0.000 2.583 48 C HN 0.684 nan 8.230 nan 0.000 0.615 49 H N 1.845 120.880 119.070 -0.059 0.000 3.001 49 H HA 0.406 4.962 4.556 0.000 0.000 0.334 49 H C -0.447 174.777 175.328 -0.175 0.000 1.034 49 H CA 1.186 57.167 56.048 -0.113 0.000 1.420 49 H CB 0.913 30.591 29.762 -0.141 0.000 1.405 49 H HN 0.555 nan 8.280 nan 0.000 0.593 50 V N 3.020 122.873 119.914 -0.101 0.000 2.851 50 V HA 0.250 4.371 4.120 0.001 0.000 0.307 50 V C -1.449 174.511 176.094 -0.223 0.000 1.129 50 V CA -1.115 60.998 62.300 -0.313 0.000 0.932 50 V CB 1.110 32.878 31.823 -0.091 0.000 1.024 50 V HN 0.701 nan 8.190 nan 0.000 0.426 51 Y N 2.931 123.160 120.300 -0.118 0.000 2.504 51 Y HA 0.419 4.969 4.550 0.001 0.000 0.351 51 Y C 1.644 177.523 175.900 -0.036 0.000 0.988 51 Y CA -0.583 57.498 58.100 -0.032 0.000 1.239 51 Y CB 1.558 39.988 38.460 -0.050 0.000 1.128 51 Y HN 0.631 nan 8.280 nan 0.000 0.525 52 V N 2.744 122.745 119.914 0.145 0.000 2.254 52 V HA -0.338 3.782 4.120 0.001 0.000 0.242 52 V C 0.498 176.610 176.094 0.031 0.000 1.024 52 V CA 1.928 64.267 62.300 0.064 0.000 1.009 52 V CB -0.523 31.354 31.823 0.090 0.000 0.653 52 V HN 0.898 nan 8.190 nan 0.000 0.474 53 N N -1.423 117.316 118.700 0.065 0.000 3.217 53 N HA 0.063 4.804 4.740 0.001 0.000 0.236 53 N C -0.274 175.288 175.510 0.087 0.000 1.136 53 N CA -0.156 52.916 53.050 0.036 0.000 0.997 53 N CB 0.870 39.332 38.487 -0.041 0.000 1.658 53 N HN 0.403 nan 8.380 nan 0.000 0.527 54 E N 2.092 122.325 120.200 0.055 0.000 2.385 54 E HA 0.138 4.488 4.350 0.001 0.000 0.201 54 E C 0.018 176.677 176.600 0.098 0.000 1.250 54 E CA 0.779 57.211 56.400 0.054 0.000 1.104 54 E CB -0.179 29.532 29.700 0.019 0.000 1.174 54 E HN 0.558 nan 8.360 nan 0.000 0.461 55 A N 0.145 123.074 122.820 0.182 0.000 1.480 55 A HA 0.152 4.472 4.320 0.001 0.000 0.207 55 A C 0.246 177.964 177.584 0.223 0.000 1.923 55 A CA -0.356 51.809 52.037 0.215 0.000 1.531 55 A CB -0.208 18.983 19.000 0.318 0.000 1.476 55 A HN 0.104 nan 8.150 nan 0.000 0.317 56 F N 2.501 122.447 119.950 -0.007 0.000 2.705 56 F HA 0.471 4.998 4.527 0.000 0.000 0.355 56 F C 0.878 176.677 175.800 -0.002 0.000 1.172 56 F CA 0.765 58.761 58.000 -0.008 0.000 1.332 56 F CB 0.057 39.048 39.000 -0.016 0.000 1.621 56 F HN 0.095 nan 8.300 nan 0.000 0.605 57 T N 0.799 115.423 114.554 0.118 0.000 3.089 57 T HA 0.465 4.816 4.350 0.001 0.000 0.340 57 T C -1.807 172.914 174.700 0.034 0.000 1.008 57 T CA -0.402 61.745 62.100 0.078 0.000 1.096 57 T CB 0.149 69.065 68.868 0.081 0.000 1.024 57 T HN 0.301 nan 8.240 nan 0.000 0.477 58 D N 3.938 124.351 120.400 0.021 0.000 2.266 58 D HA 0.134 4.774 4.640 0.001 0.000 0.174 58 D C -1.152 175.148 176.300 -0.000 0.000 1.096 58 D CA -0.389 53.614 54.000 0.005 0.000 0.853 58 D CB 0.770 41.564 40.800 -0.011 0.000 3.128 58 D HN 0.565 nan 8.370 nan 0.000 0.484 59 K N 2.055 122.457 120.400 0.004 0.000 5.891 59 K HA -0.053 4.267 4.320 0.001 0.000 0.634 59 K C -1.427 175.175 176.600 0.003 0.000 1.783 59 K CA 1.196 57.484 56.287 0.001 0.000 1.472 59 K CB -0.927 31.569 32.500 -0.006 0.000 1.821 59 K HN 0.668 nan 8.250 nan 0.000 0.303 60 V N 3.614 123.534 119.914 0.010 0.000 2.887 60 V HA 0.005 4.125 4.120 0.001 0.000 0.282 60 V C -2.418 173.686 176.094 0.018 0.000 1.944 60 V CA -1.107 61.202 62.300 0.015 0.000 0.893 60 V CB 0.655 32.490 31.823 0.021 0.000 1.329 60 V HN 0.643 nan 8.190 nan 0.000 0.393 61 P HA 0.188 nan 4.420 nan 0.000 0.247 61 P C -0.335 176.977 177.300 0.020 0.000 1.141 61 P CA 0.816 63.927 63.100 0.018 0.000 0.858 61 P CB 0.035 31.747 31.700 0.020 0.000 0.804 62 A N 4.952 127.781 122.820 0.016 0.000 3.004 62 A HA 0.473 4.794 4.320 0.001 0.000 0.286 62 A C 0.942 178.534 177.584 0.015 0.000 1.632 62 A CA -0.003 52.043 52.037 0.016 0.000 1.339 62 A CB -0.963 18.045 19.000 0.013 0.000 1.136 62 A HN 0.628 nan 8.150 nan 0.000 0.577 63 A N 2.722 125.552 122.820 0.017 0.000 1.594 63 A HA -0.152 4.168 4.320 0.001 0.000 0.309 63 A C 0.723 178.313 177.584 0.009 0.000 1.079 63 A CA 0.894 52.939 52.037 0.014 0.000 1.316 63 A CB -1.661 17.350 19.000 0.017 0.000 0.863 63 A HN 1.417 nan 8.150 nan 0.000 0.223 64 N N 0.985 119.689 118.700 0.007 0.000 2.202 64 N HA 0.100 4.840 4.740 0.001 0.000 0.218 64 N C 1.042 176.553 175.510 0.002 0.000 1.328 64 N CA 0.478 53.530 53.050 0.004 0.000 0.884 64 N CB 0.273 38.762 38.487 0.004 0.000 1.106 64 N HN 0.759 nan 8.380 nan 0.000 0.439 65 E N -0.898 119.302 120.200 0.001 0.000 2.208 65 E HA -0.264 4.087 4.350 0.001 0.000 0.193 65 E C 1.791 178.389 176.600 -0.004 0.000 0.988 65 E CA 0.507 56.907 56.400 -0.001 0.000 0.828 65 E CB -0.199 29.500 29.700 -0.000 0.000 0.763 65 E HN 0.681 nan 8.360 nan 0.000 0.478 66 R N 1.171 121.669 120.500 -0.003 0.000 2.148 66 R HA -0.144 4.196 4.340 0.001 0.000 0.227 66 R C 2.131 178.425 176.300 -0.009 0.000 1.103 66 R CA 1.539 57.636 56.100 -0.005 0.000 0.983 66 R CB -0.012 30.286 30.300 -0.003 0.000 0.874 66 R HN 0.333 nan 8.270 nan 0.000 0.451 67 E N 0.266 120.461 120.200 -0.009 0.000 2.230 67 E HA -0.071 4.280 4.350 0.001 0.000 0.192 67 E C 1.777 178.362 176.600 -0.025 0.000 0.987 67 E CA 0.485 56.876 56.400 -0.015 0.000 0.841 67 E CB 0.091 29.786 29.700 -0.008 0.000 0.783 67 E HN 0.414 nan 8.360 nan 0.000 0.481 68 I N 0.470 121.030 120.570 -0.017 0.000 2.493 68 I HA -0.106 4.064 4.170 0.001 0.000 0.254 68 I C 2.339 178.443 176.117 -0.022 0.000 1.160 68 I CA 0.951 62.239 61.300 -0.019 0.000 1.445 68 I CB -0.222 37.773 38.000 -0.008 0.000 1.086 68 I HN 0.169 nan 8.210 nan 0.000 0.433 69 G N 0.843 109.632 108.800 -0.019 0.000 2.396 69 G HA2 -0.125 3.835 3.960 0.001 0.000 0.214 69 G HA3 -0.125 3.835 3.960 0.001 0.000 0.214 69 G C 1.653 176.539 174.900 -0.024 0.000 1.166 69 G CA 0.155 45.244 45.100 -0.017 0.000 0.793 69 G HN 0.075 nan 8.290 nan 0.000 0.533 70 M N 0.458 120.041 119.600 -0.029 0.000 2.229 70 M HA 0.178 4.658 4.480 0.001 0.000 0.264 70 M C 2.277 178.541 176.300 -0.061 0.000 1.063 70 M CA 0.707 55.986 55.300 -0.035 0.000 1.114 70 M CB -0.909 31.672 32.600 -0.031 0.000 1.387 70 M HN 0.141 nan 8.290 nan 0.000 0.420 71 L N -0.093 121.080 121.223 -0.082 0.000 2.675 71 L HA -0.099 4.242 4.340 0.001 0.000 0.238 71 L C 2.028 178.843 176.870 -0.092 0.000 1.155 71 L CA 0.233 54.989 54.840 -0.140 0.000 0.881 71 L CB -0.440 41.531 42.059 -0.146 0.000 1.008 71 L HN 0.352 nan 8.230 nan 0.000 0.443 72 E N -0.204 119.965 120.200 -0.051 0.000 2.122 72 E HA -0.060 4.290 4.350 0.001 0.000 0.190 72 E C 1.617 178.207 176.600 -0.017 0.000 0.977 72 E CA 0.861 57.245 56.400 -0.026 0.000 0.820 72 E CB 0.216 29.907 29.700 -0.016 0.000 0.770 72 E HN 0.554 nan 8.360 nan 0.000 0.462 73 S N 0.284 115.972 115.700 -0.020 0.000 2.305 73 S HA 0.130 4.600 4.470 0.001 0.000 0.239 73 S C 0.794 175.395 174.600 0.002 0.000 1.259 73 S CA -0.561 57.635 58.200 -0.006 0.000 0.998 73 S CB 0.480 63.676 63.200 -0.006 0.000 0.967 73 S HN 0.025 nan 8.310 nan 0.000 0.469 74 V N 0.735 120.657 119.914 0.014 0.000 3.708 74 V HA -0.155 3.966 4.120 0.001 0.000 0.505 74 V C 1.110 177.237 176.094 0.054 0.000 0.682 74 V CA 0.967 63.290 62.300 0.038 0.000 2.034 74 V CB -1.343 30.516 31.823 0.059 0.000 2.447 74 V HN 1.187 nan 8.190 nan 0.000 0.509 75 T N 4.990 119.572 114.554 0.046 0.000 3.584 75 T HA 0.356 4.706 4.350 0.001 0.000 0.252 75 T C 0.647 175.387 174.700 0.066 0.000 1.103 75 T CA 0.751 62.879 62.100 0.046 0.000 0.977 75 T CB -0.464 68.421 68.868 0.028 0.000 1.044 75 T HN 1.432 nan 8.240 nan 0.000 0.589 76 A N 0.866 123.750 122.820 0.107 0.000 2.309 76 A HA 0.498 4.819 4.320 0.001 0.000 0.298 76 A C 0.274 177.990 177.584 0.220 0.000 1.165 76 A CA -0.648 51.479 52.037 0.151 0.000 0.821 76 A CB 0.366 19.465 19.000 0.165 0.000 1.102 76 A HN 0.452 nan 8.150 nan 0.000 0.500 77 E N 2.163 122.492 120.200 0.215 0.000 2.126 77 E HA -0.008 4.342 4.350 0.001 0.000 0.261 77 E C 0.287 177.049 176.600 0.271 0.000 1.180 77 E CA -0.018 56.494 56.400 0.187 0.000 1.055 77 E CB -0.492 29.284 29.700 0.125 0.000 1.088 77 E HN 0.557 nan 8.360 nan 0.000 0.444 78 L N 3.084 124.463 121.223 0.261 0.000 2.593 78 L HA -0.050 4.290 4.340 0.001 0.000 0.287 78 L C -0.192 176.762 176.870 0.140 0.000 1.243 78 L CA 1.451 56.461 54.840 0.283 0.000 0.890 78 L CB 0.054 42.200 42.059 0.145 0.000 1.134 78 L HN 0.516 nan 8.230 nan 0.000 0.502 79 K N 4.861 125.348 120.400 0.145 0.000 2.399 79 K HA 0.448 4.768 4.320 0.001 0.000 0.260 79 K C -1.998 174.631 176.600 0.048 0.000 1.049 79 K CA -1.405 54.865 56.287 -0.029 0.000 0.890 79 K CB 1.131 33.437 32.500 -0.323 0.000 1.430 79 K HN 0.215 nan 8.250 nan 0.000 0.459 80 P HA -0.110 nan 4.420 nan 0.000 0.219 80 P C -0.043 177.298 177.300 0.068 0.000 1.150 80 P CA 1.075 64.196 63.100 0.034 0.000 0.814 80 P CB 0.083 31.790 31.700 0.012 0.000 0.787 81 N N -0.982 117.765 118.700 0.079 0.000 2.597 81 N HA 0.062 4.802 4.740 0.001 0.000 0.269 81 N C -0.617 175.065 175.510 0.286 0.000 1.204 81 N CA 0.087 53.217 53.050 0.133 0.000 0.947 81 N CB -0.308 38.236 38.487 0.095 0.000 1.258 81 N HN -0.127 nan 8.380 nan 0.000 0.508 82 S N 1.127 117.020 115.700 0.322 0.000 2.480 82 S HA 0.527 4.997 4.470 0.001 0.000 0.286 82 S C -0.039 174.684 174.600 0.205 0.000 1.180 82 S CA -0.689 57.787 58.200 0.460 0.000 1.075 82 S CB 1.293 64.740 63.200 0.411 0.000 0.996 82 S HN 0.282 nan 8.310 nan 0.000 0.487 83 R N 1.676 122.304 120.500 0.213 0.000 2.643 83 R HA 0.350 4.691 4.340 0.001 0.000 0.269 83 R C -1.436 174.931 176.300 0.111 0.000 1.037 83 R CA -0.678 55.485 56.100 0.105 0.000 0.894 83 R CB 0.948 31.302 30.300 0.089 0.000 1.238 83 R HN 0.549 nan 8.270 nan 0.000 0.459 84 L N 2.583 123.833 121.223 0.046 0.000 2.312 84 L HA 0.097 4.437 4.340 0.001 0.000 0.287 84 L C 1.678 178.577 176.870 0.049 0.000 1.091 84 L CA -0.124 54.743 54.840 0.045 0.000 0.846 84 L CB 0.980 43.047 42.059 0.012 0.000 1.219 84 L HN 0.854 nan 8.230 nan 0.000 0.439 85 S N 0.609 116.346 115.700 0.061 0.000 2.413 85 S HA -0.273 4.197 4.470 0.001 0.000 0.237 85 S C 1.666 176.296 174.600 0.050 0.000 1.044 85 S CA 1.466 59.701 58.200 0.058 0.000 1.024 85 S CB -0.887 62.362 63.200 0.082 0.000 0.829 85 S HN 0.885 nan 8.310 nan 0.000 0.475 86 C N -0.395 118.930 119.300 0.041 0.000 2.539 86 C HA 0.342 4.802 4.460 0.001 0.000 0.271 86 C C 2.025 177.030 174.990 0.026 0.000 1.412 86 C CA -0.342 58.695 59.018 0.032 0.000 1.729 86 C CB -1.068 26.686 27.740 0.024 0.000 1.739 86 C HN 0.406 nan 8.230 nan 0.000 0.570 87 Q N 0.571 120.387 119.800 0.026 0.000 2.317 87 Q HA 0.429 4.769 4.340 0.001 0.000 0.220 87 Q C 0.423 176.437 176.000 0.024 0.000 0.873 87 Q CA 0.293 56.108 55.803 0.021 0.000 0.936 87 Q CB 0.549 29.298 28.738 0.018 0.000 1.105 87 Q HN 0.722 nan 8.270 nan 0.000 0.520 88 I N 2.171 122.758 120.570 0.029 0.000 2.291 88 I HA 0.189 4.360 4.170 0.001 0.000 0.290 88 I C -0.578 175.557 176.117 0.029 0.000 1.050 88 I CA -0.738 60.580 61.300 0.029 0.000 1.245 88 I CB 0.612 38.630 38.000 0.030 0.000 1.405 88 I HN -0.153 nan 8.210 nan 0.000 0.478 89 I N 7.020 127.604 120.570 0.025 0.000 2.331 89 I HA 0.236 4.407 4.170 0.001 0.000 0.292 89 I C 0.363 176.495 176.117 0.024 0.000 0.998 89 I CA -0.390 60.925 61.300 0.024 0.000 1.267 89 I CB 1.096 39.108 38.000 0.020 0.000 1.386 89 I HN 0.519 nan 8.210 nan 0.000 0.476 90 M N 5.505 125.122 119.600 0.027 0.000 2.232 90 M HA 0.366 4.846 4.480 0.001 0.000 0.321 90 M C -0.366 175.948 176.300 0.023 0.000 1.101 90 M CA 0.976 56.292 55.300 0.027 0.000 1.181 90 M CB 0.327 32.946 32.600 0.032 0.000 1.432 90 M HN 0.679 nan 8.290 nan 0.000 0.457 91 T N 5.081 119.649 114.554 0.023 0.000 3.295 91 T HA 0.332 4.682 4.350 0.001 0.000 0.331 91 T C -2.298 172.414 174.700 0.020 0.000 1.142 91 T CA -0.655 61.456 62.100 0.019 0.000 1.078 91 T CB 1.723 70.601 68.868 0.016 0.000 1.150 91 T HN 0.564 nan 8.240 nan 0.000 0.465 92 P HA -0.213 nan 4.420 nan 0.000 0.220 92 P C 1.279 178.590 177.300 0.017 0.000 1.144 92 P CA 1.108 64.219 63.100 0.018 0.000 0.800 92 P CB 0.491 32.200 31.700 0.015 0.000 0.772 93 E N 0.137 120.346 120.200 0.014 0.000 2.360 93 E HA -0.253 4.098 4.350 0.001 0.000 0.251 93 E C 1.447 178.053 176.600 0.009 0.000 1.042 93 E CA 2.415 58.821 56.400 0.010 0.000 1.063 93 E CB -0.636 29.069 29.700 0.009 0.000 0.970 93 E HN 0.335 nan 8.360 nan 0.000 0.513 94 L N -1.080 120.152 121.223 0.015 0.000 4.117 94 L HA 0.159 4.500 4.340 0.001 0.000 0.403 94 L C -0.795 176.103 176.870 0.046 0.000 1.051 94 L CA -0.216 54.633 54.840 0.016 0.000 1.521 94 L CB 0.542 42.594 42.059 -0.011 0.000 1.894 94 L HN 0.022 nan 8.230 nan 0.000 0.632 95 D N 0.791 121.220 120.400 0.048 0.000 2.548 95 D HA 0.315 4.956 4.640 0.001 0.000 0.231 95 D C 0.904 177.254 176.300 0.083 0.000 1.142 95 D CA 1.465 55.508 54.000 0.073 0.000 0.866 95 D CB 1.426 42.255 40.800 0.047 0.000 1.190 95 D HN 0.445 nan 8.370 nan 0.000 0.469 96 G N 0.412 109.277 108.800 0.107 0.000 3.069 96 G HA2 -0.039 3.921 3.960 0.001 0.000 0.170 96 G HA3 -0.039 3.921 3.960 0.001 0.000 0.170 96 G C 1.173 176.055 174.900 -0.031 0.000 1.494 96 G CA 0.260 45.390 45.100 0.050 0.000 0.737 96 G HN 0.537 nan 8.290 nan 0.000 0.992 97 I N 0.248 120.855 120.570 0.062 0.000 3.626 97 I HA -0.334 3.836 4.170 0.001 0.000 0.180 97 I C 1.529 177.497 176.117 -0.248 0.000 0.429 97 I CA 1.246 62.535 61.300 -0.019 0.000 1.247 97 I CB -0.855 37.130 38.000 -0.025 0.000 1.065 97 I HN 0.672 nan 8.210 nan 0.000 0.267 98 V N 1.687 121.410 119.914 -0.318 0.000 5.637 98 V HA -0.214 3.906 4.120 0.001 0.000 0.246 98 V C 0.715 176.624 176.094 -0.309 0.000 0.678 98 V CA 0.861 62.947 62.300 -0.358 0.000 0.578 98 V CB -1.043 30.511 31.823 -0.450 0.000 0.235 98 V HN 0.557 nan 8.190 nan 0.000 0.609 99 V N 0.720 120.426 119.914 -0.347 0.000 3.061 99 V HA 0.329 4.450 4.120 0.001 0.000 0.306 99 V C 0.506 176.488 176.094 -0.187 0.000 1.118 99 V CA 0.378 62.523 62.300 -0.258 0.000 1.231 99 V CB 0.903 32.530 31.823 -0.326 0.000 0.956 99 V HN 0.672 nan 8.190 nan 0.000 0.499 100 D N 2.781 123.138 120.400 -0.071 0.000 2.440 100 D HA 0.403 5.043 4.640 0.001 0.000 0.239 100 D C -0.440 175.844 176.300 -0.026 0.000 1.084 100 D CA -0.237 53.762 54.000 -0.002 0.000 0.843 100 D CB 1.908 42.761 40.800 0.088 0.000 1.097 100 D HN 0.547 nan 8.370 nan 0.000 0.531 101 V N 5.065 124.972 119.914 -0.012 0.000 2.572 101 V HA 0.110 4.230 4.120 0.001 0.000 0.291 101 V C -1.345 174.729 176.094 -0.033 0.000 1.039 101 V CA -1.015 61.254 62.300 -0.051 0.000 1.055 101 V CB 0.597 32.433 31.823 0.021 0.000 0.969 101 V HN 0.419 nan 8.190 nan 0.000 0.482 102 P HA -0.013 nan 4.420 nan 0.000 0.272 102 P C 0.132 177.422 177.300 -0.016 0.000 1.243 102 P CA -0.253 62.789 63.100 -0.097 0.000 0.803 102 P CB 0.417 31.946 31.700 -0.285 0.000 0.974 103 D N 0.000 120.381 120.400 -0.032 0.000 6.856 103 D HA 0.000 4.640 4.640 0.001 0.000 0.175 103 D CA 0.000 53.898 54.000 -0.171 0.000 0.868 103 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683