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 1kxt_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVASGGG SVQAGGSLRL ScAASXXTFS SYPMGWYRQA PGKECELSAR DATA SEQUENCE IFSDGSANYA DSVKGRFTIS RDNAANTAYL QLKPEDTAVY YcAAGPGSGP DATA SEQUENCE NYWGQGTQVT V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.919 176.000 -0.135 0.000 1.003 1 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 1 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 2 V N 0.995 120.767 119.914 -0.237 0.000 2.539 2 V HA 0.682 4.802 4.120 -0.000 0.000 0.292 2 V C -1.377 174.565 176.094 -0.253 0.000 1.045 2 V CA 0.204 62.294 62.300 -0.349 0.000 0.945 2 V CB 1.349 32.688 31.823 -0.807 0.000 0.993 2 V HN 0.759 nan 8.190 nan 0.000 0.464 3 Q N 5.889 125.583 119.800 -0.178 0.000 2.289 3 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 3 Q C -1.725 174.233 176.000 -0.070 0.000 1.038 3 Q CA -0.843 54.904 55.803 -0.093 0.000 0.812 3 Q CB 2.504 31.207 28.738 -0.057 0.000 1.300 3 Q HN 0.727 nan 8.270 nan 0.000 0.427 4 L N 2.206 123.415 121.223 -0.022 0.000 2.341 4 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 4 L C -0.955 175.919 176.870 0.007 0.000 1.005 4 L CA -1.254 53.578 54.840 -0.015 0.000 0.818 4 L CB 2.115 44.184 42.059 0.017 0.000 1.259 4 L HN 0.501 nan 8.230 nan 0.000 0.418 5 V N 2.823 122.732 119.914 -0.009 0.000 2.349 5 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 5 V C 0.241 176.354 176.094 0.031 0.000 1.014 5 V CA -0.621 61.688 62.300 0.016 0.000 0.826 5 V CB 1.515 33.344 31.823 0.011 0.000 1.009 5 V HN 0.823 nan 8.190 nan 0.000 0.431 6 A N 4.088 126.947 122.820 0.066 0.000 2.320 6 A HA 0.797 5.117 4.320 -0.000 0.000 0.287 6 A C 0.484 178.143 177.584 0.125 0.000 1.181 6 A CA -0.105 52.017 52.037 0.141 0.000 0.831 6 A CB 0.654 19.783 19.000 0.214 0.000 1.102 6 A HN 0.733 nan 8.150 nan 0.000 0.513 7 S N 0.834 116.618 115.700 0.141 0.000 2.618 7 S HA 0.842 5.312 4.470 -0.000 0.000 0.284 7 S C 0.990 175.630 174.600 0.066 0.000 1.102 7 S CA 0.106 58.359 58.200 0.089 0.000 0.984 7 S CB 0.325 63.577 63.200 0.087 0.000 1.280 7 S HN 2.225 nan 8.310 nan 0.000 0.525 8 G N -0.233 108.584 108.800 0.029 0.000 2.707 8 G HA2 0.266 4.226 3.960 -0.000 0.000 0.279 8 G HA3 0.266 4.226 3.960 -0.000 0.000 0.279 8 G C 0.433 175.298 174.900 -0.059 0.000 1.345 8 G CA -0.146 44.941 45.100 -0.021 0.000 0.912 8 G HN 2.036 nan 8.290 nan 0.000 0.563 9 G N -2.822 105.908 108.800 -0.117 0.000 2.730 9 G HA2 0.582 4.542 3.960 -0.000 0.000 0.686 9 G HA3 0.582 4.542 3.960 -0.000 0.000 0.686 9 G C 0.991 175.828 174.900 -0.105 0.000 1.343 9 G CA 0.469 45.476 45.100 -0.155 0.000 0.826 9 G HN 3.094 nan 8.290 nan 0.000 0.582 10 G N -0.943 107.791 108.800 -0.110 0.000 2.513 10 G HA2 0.749 4.708 3.960 -0.000 0.000 0.182 10 G HA3 0.749 4.708 3.960 -0.000 0.000 0.182 10 G C -0.196 174.665 174.900 -0.065 0.000 1.190 10 G CA 0.693 45.751 45.100 -0.070 0.000 0.987 10 G HN 2.498 nan 8.290 nan 0.000 0.479 11 S N -0.649 115.021 115.700 -0.049 0.000 2.449 11 S HA 0.813 5.283 4.470 -0.000 0.000 0.310 11 S C -0.535 174.040 174.600 -0.042 0.000 1.096 11 S CA -0.265 57.912 58.200 -0.038 0.000 1.095 11 S CB 1.702 64.888 63.200 -0.023 0.000 1.007 11 S HN 1.822 nan 8.310 nan 0.000 0.474 12 V N 1.922 121.810 119.914 -0.043 0.000 3.156 12 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 12 V C -1.516 174.562 176.094 -0.027 0.000 1.234 12 V CA -0.916 61.359 62.300 -0.041 0.000 1.065 12 V CB 2.263 34.050 31.823 -0.059 0.000 1.088 12 V HN 1.042 nan 8.190 nan 0.000 0.451 13 Q N 1.675 121.461 119.800 -0.024 0.000 2.312 13 Q HA 0.725 5.065 4.340 -0.000 0.000 0.263 13 Q C -0.109 175.884 176.000 -0.011 0.000 0.995 13 Q CA -0.190 55.604 55.803 -0.014 0.000 0.853 13 Q CB 1.767 30.497 28.738 -0.013 0.000 1.300 13 Q HN 1.362 nan 8.270 nan 0.000 0.448 14 A N 2.189 125.008 122.820 -0.003 0.000 2.608 14 A HA 0.170 4.490 4.320 -0.000 0.000 0.247 14 A C 1.209 178.792 177.584 -0.000 0.000 0.972 14 A CA 1.415 53.454 52.037 0.003 0.000 0.838 14 A CB -0.970 18.032 19.000 0.005 0.000 0.856 14 A HN 1.522 nan 8.150 nan 0.000 0.478 15 G N 1.530 110.333 108.800 0.006 0.000 2.179 15 G HA2 0.019 3.979 3.960 -0.000 0.000 0.260 15 G HA3 0.019 3.979 3.960 -0.000 0.000 0.260 15 G C 1.167 176.062 174.900 -0.008 0.000 0.977 15 G CA 0.803 45.904 45.100 0.002 0.000 0.641 15 G HN 2.219 nan 8.290 nan 0.000 0.533 16 G N -0.525 108.265 108.800 -0.016 0.000 2.616 16 G HA2 0.579 4.539 3.960 -0.000 0.000 0.268 16 G HA3 0.579 4.539 3.960 -0.000 0.000 0.268 16 G C 0.007 174.877 174.900 -0.050 0.000 1.213 16 G CA 0.745 45.824 45.100 -0.034 0.000 0.926 16 G HN 0.895 nan 8.290 nan 0.000 0.523 17 S N -1.298 114.358 115.700 -0.072 0.000 2.568 17 S HA 0.771 5.241 4.470 -0.000 0.000 0.293 17 S C -0.672 173.845 174.600 -0.139 0.000 1.089 17 S CA -0.370 57.767 58.200 -0.106 0.000 0.945 17 S CB 1.613 64.759 63.200 -0.090 0.000 1.077 17 S HN 0.485 nan 8.310 nan 0.000 0.485 18 L N 1.308 122.412 121.223 -0.199 0.000 2.540 18 L HA 0.614 4.954 4.340 -0.000 0.000 0.256 18 L C -0.707 176.005 176.870 -0.263 0.000 1.001 18 L CA -0.663 54.047 54.840 -0.217 0.000 0.843 18 L CB 2.234 44.142 42.059 -0.251 0.000 1.436 18 L HN 0.473 nan 8.230 nan 0.000 0.410 19 R N 1.960 122.327 120.500 -0.220 0.000 2.451 19 R HA 0.615 4.955 4.340 -0.000 0.000 0.307 19 R C -1.778 174.414 176.300 -0.179 0.000 0.965 19 R CA -0.568 55.405 56.100 -0.212 0.000 0.865 19 R CB 1.208 31.416 30.300 -0.154 0.000 1.174 19 R HN 0.567 nan 8.270 nan 0.000 0.455 20 L N 2.918 123.966 121.223 -0.291 0.000 2.312 20 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 20 L C -0.032 176.859 176.870 0.036 0.000 1.070 20 L CA -0.362 54.333 54.840 -0.242 0.000 0.805 20 L CB 1.884 43.579 42.059 -0.608 0.000 1.174 20 L HN 0.618 nan 8.230 nan 0.000 0.434 21 S N 1.005 116.866 115.700 0.269 0.000 2.648 21 S HA 0.538 5.008 4.470 -0.000 0.000 0.305 21 S C -1.054 173.756 174.600 0.351 0.000 1.094 21 S CA -0.592 57.825 58.200 0.362 0.000 0.983 21 S CB 2.130 65.537 63.200 0.345 0.000 1.101 21 S HN 0.699 nan 8.310 nan 0.000 0.514 22 c N 2.685 121.344 118.600 0.099 0.000 2.781 22 c HA 0.749 5.319 4.570 -0.000 0.000 0.348 22 c C 0.238 174.256 174.090 -0.121 0.000 1.051 22 c CA -0.421 55.893 56.329 -0.024 0.000 1.347 22 c CB -1.185 41.179 42.510 -0.244 0.000 1.846 22 c HN 1.015 nan 8.230 nan 0.000 0.473 23 A N 3.979 126.756 122.820 -0.071 0.000 2.257 23 A HA 0.964 5.284 4.320 -0.000 0.000 0.289 23 A C 0.120 177.651 177.584 -0.090 0.000 1.095 23 A CA 0.288 52.274 52.037 -0.084 0.000 0.836 23 A CB 0.864 19.839 19.000 -0.042 0.000 1.111 23 A HN 2.152 nan 8.150 nan 0.000 0.497 24 A N -0.253 122.507 122.820 -0.101 0.000 2.604 24 A HA 0.766 5.086 4.320 -0.000 0.000 0.295 24 A C -0.299 177.226 177.584 -0.098 0.000 1.067 24 A CA 0.206 52.183 52.037 -0.101 0.000 0.683 24 A CB 0.905 19.835 19.000 -0.117 0.000 1.281 24 A HN 2.366 nan 8.150 nan 0.000 0.407 29 F N 1.237 121.204 119.950 0.029 0.000 2.639 29 F HA 0.635 5.162 4.527 -0.000 0.000 0.339 29 F C 0.362 176.185 175.800 0.038 0.000 1.071 29 F CA -0.794 57.219 58.000 0.022 0.000 0.994 29 F CB 2.175 41.182 39.000 0.011 0.000 1.341 29 F HN 0.671 nan 8.300 nan 0.000 0.498 30 S N 0.636 116.460 115.700 0.207 0.000 3.681 30 S HA 0.304 4.774 4.470 -0.000 0.000 0.203 30 S C -0.325 174.398 174.600 0.205 0.000 1.408 30 S CA 0.011 58.302 58.200 0.151 0.000 0.942 30 S CB -0.440 62.769 63.200 0.015 0.000 1.437 30 S HN 0.584 nan 8.310 nan 0.000 0.482 31 S N -0.067 115.693 115.700 0.100 0.000 3.093 31 S HA 0.428 4.898 4.470 -0.000 0.000 0.251 31 S C -0.560 173.787 174.600 -0.423 0.000 0.905 31 S CA -0.553 57.564 58.200 -0.138 0.000 1.124 31 S CB -0.407 62.648 63.200 -0.241 0.000 1.124 31 S HN 0.612 nan 8.310 nan 0.000 0.574 32 Y N 1.028 121.392 120.300 0.106 0.000 2.625 32 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 32 Y C -2.752 173.188 175.900 0.066 0.000 1.123 32 Y CA -2.252 55.906 58.100 0.096 0.000 1.046 32 Y CB 1.527 40.043 38.460 0.093 0.000 1.299 32 Y HN -0.040 nan 8.280 nan 0.000 0.464 33 P HA 0.103 nan 4.420 nan 0.000 0.267 33 P C -1.008 176.295 177.300 0.003 0.000 1.205 33 P CA 0.514 63.614 63.100 -0.000 0.000 0.765 33 P CB 0.728 32.355 31.700 -0.122 0.000 0.828 34 M N 2.019 121.580 119.600 -0.065 0.000 2.528 34 M HA 0.687 5.167 4.480 -0.000 0.000 0.321 34 M C 0.355 176.579 176.300 -0.126 0.000 1.153 34 M CA -0.269 54.995 55.300 -0.060 0.000 0.951 34 M CB 2.851 35.412 32.600 -0.065 0.000 1.705 34 M HN 0.479 nan 8.290 nan 0.000 0.451 35 G N 1.310 110.033 108.800 -0.129 0.000 2.698 35 G HA2 0.645 4.605 3.960 -0.000 0.000 0.293 35 G HA3 0.645 4.605 3.960 -0.000 0.000 0.293 35 G C -2.644 172.179 174.900 -0.129 0.000 1.437 35 G CA -0.654 44.377 45.100 -0.115 0.000 0.852 35 G HN 0.705 nan 8.290 nan 0.000 0.499 36 W N -0.052 121.250 121.300 0.002 0.000 2.496 36 W HA 0.735 5.395 4.660 -0.000 0.000 0.327 36 W C -0.856 175.613 176.519 -0.083 0.000 1.086 36 W CA -0.479 56.913 57.345 0.078 0.000 1.222 36 W CB 1.486 31.016 29.460 0.116 0.000 1.304 36 W HN 0.415 nan 8.180 nan 0.000 0.547 37 Y N 0.974 121.369 120.300 0.157 0.000 2.602 37 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 37 Y C -0.006 175.854 175.900 -0.066 0.000 1.029 37 Y CA -1.937 56.162 58.100 -0.003 0.000 1.080 37 Y CB 2.140 40.512 38.460 -0.148 0.000 1.284 37 Y HN 0.392 nan 8.280 nan 0.000 0.485 38 R N 0.981 121.460 120.500 -0.034 0.000 2.604 38 R HA 0.561 4.901 4.340 -0.000 0.000 0.281 38 R C -1.795 174.471 176.300 -0.056 0.000 1.020 38 R CA -1.034 54.891 56.100 -0.292 0.000 0.899 38 R CB 2.047 31.827 30.300 -0.867 0.000 1.205 38 R HN 0.553 nan 8.270 nan 0.000 0.450 39 Q N 2.238 122.068 119.800 0.051 0.000 2.363 39 Q HA 0.421 4.761 4.340 -0.000 0.000 0.265 39 Q C -1.001 175.045 176.000 0.077 0.000 1.032 39 Q CA -0.478 55.384 55.803 0.098 0.000 0.746 39 Q CB 2.191 31.055 28.738 0.211 0.000 1.237 39 Q HN 0.816 nan 8.270 nan 0.000 0.475 40 A N 4.969 127.816 122.820 0.044 0.000 2.286 40 A HA 0.639 4.959 4.320 -0.000 0.000 0.286 40 A C -2.188 175.425 177.584 0.049 0.000 1.097 40 A CA -1.259 50.808 52.037 0.050 0.000 0.821 40 A CB 0.027 19.051 19.000 0.040 0.000 1.076 40 A HN 0.436 nan 8.150 nan 0.000 0.490 41 P HA 0.129 nan 4.420 nan 0.000 0.267 41 P C 0.847 178.166 177.300 0.032 0.000 1.209 41 P CA 1.498 64.623 63.100 0.042 0.000 0.763 41 P CB 0.685 32.409 31.700 0.039 0.000 0.816 42 G N 2.094 110.911 108.800 0.028 0.000 2.205 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.269 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.269 42 G C 0.269 175.179 174.900 0.018 0.000 0.977 42 G CA 0.675 45.788 45.100 0.021 0.000 0.652 42 G HN 0.575 nan 8.290 nan 0.000 0.539 43 K N 0.397 120.810 120.400 0.021 0.000 2.139 43 K HA 0.639 4.959 4.320 -0.000 0.000 0.243 43 K C 0.596 177.203 176.600 0.012 0.000 0.983 43 K CA -0.693 55.604 56.287 0.016 0.000 0.890 43 K CB 0.827 33.339 32.500 0.019 0.000 1.090 43 K HN 0.205 nan 8.250 nan 0.000 0.445 44 E N 0.187 120.392 120.200 0.007 0.000 2.342 44 E HA 0.086 4.436 4.350 -0.000 0.000 0.257 44 E C -0.673 175.927 176.600 0.001 0.000 1.150 44 E CA -0.338 56.063 56.400 0.002 0.000 0.926 44 E CB 1.242 30.943 29.700 0.003 0.000 1.074 44 E HN 0.553 nan 8.360 nan 0.000 0.449 45 C N 1.858 121.154 119.300 -0.007 0.000 2.514 45 C HA 0.275 4.735 4.460 -0.000 0.000 0.392 45 C C 0.001 175.016 174.990 0.042 0.000 1.294 45 C CA -0.023 58.995 59.018 0.000 0.000 1.957 45 C CB -0.481 27.227 27.740 -0.054 0.000 2.541 45 C HN 0.648 nan 8.230 nan 0.000 0.569 46 E N 4.326 124.558 120.200 0.054 0.000 2.248 46 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 46 E C -1.439 175.133 176.600 -0.047 0.000 0.877 46 E CA -0.778 55.635 56.400 0.022 0.000 0.759 46 E CB 1.457 31.148 29.700 -0.016 0.000 1.182 46 E HN 0.703 nan 8.360 nan 0.000 0.418 47 L N 4.085 125.197 121.223 -0.184 0.000 2.369 47 L HA 0.164 4.504 4.340 -0.000 0.000 0.279 47 L C 0.835 177.537 176.870 -0.281 0.000 1.108 47 L CA 0.708 55.209 54.840 -0.564 0.000 0.852 47 L CB 1.095 42.855 42.059 -0.498 0.000 1.169 47 L HN 0.653 nan 8.230 nan 0.000 0.452 48 S N 4.074 119.639 115.700 -0.225 0.000 2.336 48 S HA 0.477 4.947 4.470 -0.000 0.000 0.216 48 S C 0.606 175.249 174.600 0.071 0.000 1.032 48 S CA 0.545 58.758 58.200 0.021 0.000 0.973 48 S CB 0.013 63.333 63.200 0.199 0.000 0.888 48 S HN 0.998 nan 8.310 nan 0.000 0.455 49 A N -0.094 122.748 122.820 0.036 0.000 2.610 49 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 49 A C -0.860 176.650 177.584 -0.122 0.000 1.086 49 A CA -0.821 51.181 52.037 -0.058 0.000 0.677 49 A CB 1.273 20.303 19.000 0.050 0.000 1.278 49 A HN 0.501 nan 8.150 nan 0.000 0.414 50 R N 0.680 121.020 120.500 -0.267 0.000 2.523 50 R HA 0.538 4.878 4.340 -0.000 0.000 0.278 50 R C -2.273 173.809 176.300 -0.364 0.000 1.150 50 R CA -0.491 55.431 56.100 -0.297 0.000 0.987 50 R CB 1.171 31.238 30.300 -0.389 0.000 1.232 50 R HN 0.888 nan 8.270 nan 0.000 0.424 51 I N 4.868 125.283 120.570 -0.258 0.000 2.331 51 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 51 I C -1.131 174.848 176.117 -0.229 0.000 0.998 51 I CA -0.240 60.969 61.300 -0.151 0.000 1.267 51 I CB 0.564 38.559 38.000 -0.008 0.000 1.386 51 I HN 0.550 nan 8.210 nan 0.000 0.476 52 F N 4.387 124.354 119.950 0.028 0.000 2.362 52 F HA 0.241 4.768 4.527 -0.000 0.000 0.311 52 F C 1.864 177.691 175.800 0.045 0.000 1.161 52 F CA 0.187 58.213 58.000 0.043 0.000 1.085 52 F CB 1.025 40.046 39.000 0.035 0.000 1.311 52 F HN 0.489 nan 8.300 nan 0.000 0.524 53 S N -0.069 115.785 115.700 0.257 0.000 2.442 53 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 53 S C 1.463 176.132 174.600 0.116 0.000 1.007 53 S CA 1.462 59.744 58.200 0.135 0.000 0.965 53 S CB -0.568 62.680 63.200 0.080 0.000 0.773 53 S HN 0.716 nan 8.310 nan 0.000 0.504 54 D N -0.958 119.529 120.400 0.144 0.000 2.340 54 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 54 D C 1.378 177.740 176.300 0.103 0.000 1.039 54 D CA 0.896 54.953 54.000 0.096 0.000 0.866 54 D CB -0.183 40.657 40.800 0.066 0.000 0.913 54 D HN 0.506 nan 8.370 nan 0.000 0.523 55 G N 0.932 109.812 108.800 0.132 0.000 2.234 55 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.235 55 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.235 55 G C 0.533 175.516 174.900 0.139 0.000 0.997 55 G CA 0.360 45.532 45.100 0.120 0.000 0.623 55 G HN 0.728 nan 8.290 nan 0.000 0.514 56 S N 0.242 116.045 115.700 0.171 0.000 2.608 56 S HA 0.844 5.314 4.470 -0.000 0.000 0.261 56 S C 0.303 175.050 174.600 0.245 0.000 1.314 56 S CA 0.946 59.257 58.200 0.185 0.000 0.992 56 S CB 2.030 65.319 63.200 0.148 0.000 0.935 56 S HN 2.158 nan 8.310 nan 0.000 0.564 57 A N 0.785 123.716 122.820 0.185 0.000 2.602 57 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 57 A C -1.018 176.554 177.584 -0.020 0.000 1.114 57 A CA -1.188 50.865 52.037 0.027 0.000 0.683 57 A CB 0.838 19.719 19.000 -0.198 0.000 1.281 57 A HN 0.924 nan 8.150 nan 0.000 0.416 58 N N -1.029 117.545 118.700 -0.210 0.000 2.362 58 N HA 0.743 5.483 4.740 -0.000 0.000 0.299 58 N C -2.095 173.191 175.510 -0.374 0.000 1.170 58 N CA -0.304 52.675 53.050 -0.120 0.000 0.825 58 N CB 1.772 40.255 38.487 -0.007 0.000 1.299 58 N HN 0.522 nan 8.380 nan 0.000 0.502 59 Y N 0.257 120.582 120.300 0.042 0.000 2.399 59 Y HA 0.419 4.969 4.550 -0.000 0.000 0.327 59 Y C -0.385 175.504 175.900 -0.018 0.000 1.111 59 Y CA -1.113 56.996 58.100 0.015 0.000 1.047 59 Y CB 1.358 39.830 38.460 0.020 0.000 1.259 59 Y HN 0.572 nan 8.280 nan 0.000 0.434 60 A N 2.298 125.185 122.820 0.112 0.000 2.531 60 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 60 A C 1.448 179.035 177.584 0.006 0.000 1.062 60 A CA 0.410 52.463 52.037 0.026 0.000 0.760 60 A CB 0.170 19.159 19.000 -0.018 0.000 0.995 60 A HN 0.925 nan 8.150 nan 0.000 0.501 61 D N 1.960 122.357 120.400 -0.005 0.000 2.190 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 61 D C 1.558 177.818 176.300 -0.066 0.000 0.992 61 D CA 1.913 55.900 54.000 -0.022 0.000 0.854 61 D CB -0.391 40.400 40.800 -0.015 0.000 0.936 61 D HN 0.584 nan 8.370 nan 0.000 0.462 62 S N 0.555 116.202 115.700 -0.088 0.000 2.436 62 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 62 S C 2.295 176.745 174.600 -0.249 0.000 1.014 62 S CA 0.907 59.028 58.200 -0.132 0.000 0.950 62 S CB -0.453 62.681 63.200 -0.109 0.000 0.784 62 S HN 0.358 nan 8.310 nan 0.000 0.504 63 V N -1.320 118.399 119.914 -0.325 0.000 3.506 63 V HA 0.347 4.467 4.120 -0.000 0.000 0.263 63 V C 0.740 176.587 176.094 -0.413 0.000 1.203 63 V CA -0.143 61.770 62.300 -0.645 0.000 1.133 63 V CB -1.184 30.172 31.823 -0.778 0.000 0.802 63 V HN 0.309 nan 8.190 nan 0.000 0.459 64 K N 1.921 122.178 120.400 -0.238 0.000 2.504 64 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 64 K C 1.307 177.777 176.600 -0.217 0.000 1.025 64 K CA 1.346 57.503 56.287 -0.216 0.000 1.093 64 K CB -0.251 32.185 32.500 -0.106 0.000 0.873 64 K HN 0.866 nan 8.250 nan 0.000 0.483 65 G N 3.529 112.173 108.800 -0.260 0.000 2.166 65 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 65 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 65 G C 0.752 175.581 174.900 -0.118 0.000 0.986 65 G CA 0.782 45.781 45.100 -0.169 0.000 0.683 65 G HN 0.732 nan 8.290 nan 0.000 0.527 66 R N -1.891 118.534 120.500 -0.124 0.000 2.320 66 R HA 0.320 4.660 4.340 -0.000 0.000 0.193 66 R C 0.117 176.602 176.300 0.308 0.000 0.885 66 R CA 0.192 56.309 56.100 0.028 0.000 1.085 66 R CB 0.422 30.681 30.300 -0.069 0.000 1.253 66 R HN 0.239 nan 8.270 nan 0.000 0.636 67 F N 1.008 120.872 119.950 -0.142 0.000 2.450 67 F HA 0.436 4.962 4.527 -0.000 0.000 0.332 67 F C 0.200 175.926 175.800 -0.123 0.000 1.093 67 F CA -0.992 56.954 58.000 -0.090 0.000 1.003 67 F CB 1.884 40.889 39.000 0.007 0.000 1.151 67 F HN -0.302 nan 8.300 nan 0.000 0.474 68 T N 4.600 119.257 114.554 0.171 0.000 2.840 68 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 68 T C -0.594 174.267 174.700 0.268 0.000 0.991 68 T CA -0.405 61.818 62.100 0.205 0.000 0.964 68 T CB 1.262 70.184 68.868 0.089 0.000 0.954 68 T HN 0.341 nan 8.240 nan 0.000 0.438 69 I N 4.004 124.830 120.570 0.427 0.000 2.488 69 I HA 0.737 4.907 4.170 -0.000 0.000 0.299 69 I C 0.115 176.379 176.117 0.245 0.000 0.984 69 I CA 0.122 61.590 61.300 0.279 0.000 1.250 69 I CB 1.364 39.480 38.000 0.194 0.000 1.389 69 I HN 0.855 nan 8.210 nan 0.000 0.488 70 S N 7.419 123.275 115.700 0.260 0.000 2.672 70 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 70 S C -0.946 173.796 174.600 0.236 0.000 1.171 70 S CA -0.975 57.364 58.200 0.232 0.000 0.817 70 S CB 2.528 65.864 63.200 0.226 0.000 1.150 70 S HN 0.918 nan 8.310 nan 0.000 0.478 71 R N -0.192 120.425 120.500 0.195 0.000 2.817 71 R HA 0.702 5.042 4.340 -0.000 0.000 0.268 71 R C -1.321 175.073 176.300 0.156 0.000 1.027 71 R CA -0.670 55.512 56.100 0.138 0.000 0.928 71 R CB 0.835 31.185 30.300 0.083 0.000 1.228 71 R HN 0.526 nan 8.270 nan 0.000 0.469 72 D N -0.642 119.821 120.400 0.105 0.000 2.597 72 D HA 0.148 4.788 4.640 -0.000 0.000 0.261 72 D C -0.077 176.263 176.300 0.067 0.000 1.023 72 D CA 0.255 54.323 54.000 0.113 0.000 0.927 72 D CB 0.310 41.193 40.800 0.139 0.000 1.168 72 D HN 0.670 nan 8.370 nan 0.000 0.491 73 N N -0.599 118.118 118.700 0.027 0.000 2.809 73 N HA -0.238 4.502 4.740 -0.000 0.000 0.244 73 N C 0.347 175.891 175.510 0.057 0.000 1.018 73 N CA 1.061 54.142 53.050 0.051 0.000 0.917 73 N CB -0.753 37.795 38.487 0.101 0.000 1.130 73 N HN 0.326 nan 8.380 nan 0.000 0.591 74 A N -1.512 121.327 122.820 0.032 0.000 2.551 74 A HA 0.725 5.045 4.320 -0.000 0.000 0.252 74 A C 1.344 178.935 177.584 0.012 0.000 1.199 74 A CA 0.991 53.052 52.037 0.039 0.000 0.972 74 A CB 0.698 19.729 19.000 0.051 0.000 1.153 74 A HN 0.439 nan 8.150 nan 0.000 0.559 75 A N -0.800 122.005 122.820 -0.024 0.000 2.733 75 A HA 0.339 4.659 4.320 -0.000 0.000 0.232 75 A C 0.428 177.939 177.584 -0.121 0.000 1.251 75 A CA 0.402 52.416 52.037 -0.039 0.000 1.015 75 A CB -0.064 18.949 19.000 0.023 0.000 1.291 75 A HN 0.268 nan 8.150 nan 0.000 0.595 76 N N 1.333 119.911 118.700 -0.202 0.000 2.756 76 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 76 N C -0.201 175.175 175.510 -0.224 0.000 1.062 76 N CA 1.474 54.336 53.050 -0.315 0.000 0.696 76 N CB -1.245 36.994 38.487 -0.414 0.000 0.946 76 N HN 0.883 nan 8.380 nan 0.000 0.548 77 T N -2.746 111.691 114.554 -0.195 0.000 2.876 77 T HA 0.817 5.167 4.350 -0.000 0.000 0.289 77 T C -0.136 174.306 174.700 -0.429 0.000 1.014 77 T CA -0.503 61.410 62.100 -0.311 0.000 0.986 77 T CB 2.817 71.492 68.868 -0.320 0.000 1.021 77 T HN 0.328 nan 8.240 nan 0.000 0.458 78 A N 1.886 124.422 122.820 -0.473 0.000 2.337 78 A HA 0.882 5.202 4.320 -0.000 0.000 0.331 78 A C -1.605 175.796 177.584 -0.306 0.000 1.137 78 A CA -0.899 50.981 52.037 -0.260 0.000 0.807 78 A CB 0.829 19.767 19.000 -0.103 0.000 1.250 78 A HN 0.827 nan 8.150 nan 0.000 0.468 79 Y N -0.670 119.869 120.300 0.400 0.000 2.588 79 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 79 Y C -0.777 175.166 175.900 0.072 0.000 1.065 79 Y CA -0.943 57.314 58.100 0.262 0.000 1.038 79 Y CB 2.295 40.810 38.460 0.092 0.000 1.297 79 Y HN 0.561 nan 8.280 nan 0.000 0.467 80 L N 2.459 123.564 121.223 -0.197 0.000 2.471 80 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 80 L C -1.008 175.616 176.870 -0.410 0.000 0.985 80 L CA -0.376 54.165 54.840 -0.499 0.000 0.868 80 L CB 1.323 42.594 42.059 -1.315 0.000 1.203 80 L HN 0.684 nan 8.230 nan 0.000 0.429 81 Q N 3.540 123.202 119.800 -0.229 0.000 2.312 81 Q HA 0.767 5.107 4.340 -0.000 0.000 0.236 81 Q C -1.363 174.415 176.000 -0.371 0.000 0.965 81 Q CA -0.398 55.258 55.803 -0.245 0.000 0.894 81 Q CB 1.737 30.401 28.738 -0.123 0.000 1.225 81 Q HN 0.658 nan 8.270 nan 0.000 0.478 82 L N 0.950 122.221 121.223 0.080 0.000 2.672 82 L HA 0.462 4.801 4.340 -0.000 0.000 0.256 82 L C -1.335 175.580 176.870 0.075 0.000 0.946 82 L CA -0.701 54.204 54.840 0.109 0.000 0.889 82 L CB 2.322 44.398 42.059 0.029 0.000 1.441 82 L HN 0.497 nan 8.230 nan 0.000 0.418 83 K N 2.009 122.464 120.400 0.091 0.000 2.385 83 K HA 0.421 4.741 4.320 -0.000 0.000 0.248 83 K C -1.979 174.657 176.600 0.059 0.000 0.955 83 K CA -1.667 54.653 56.287 0.055 0.000 0.816 83 K CB 2.565 35.088 32.500 0.038 0.000 1.250 83 K HN 0.197 nan 8.250 nan 0.000 0.434 84 P HA -0.207 nan 4.420 nan 0.000 0.218 84 P C 0.266 177.599 177.300 0.054 0.000 1.146 84 P CA 1.511 64.635 63.100 0.041 0.000 0.813 84 P CB 0.409 32.125 31.700 0.027 0.000 0.778 85 E N 0.500 120.730 120.200 0.052 0.000 2.077 85 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 85 E C 1.588 178.243 176.600 0.091 0.000 0.989 85 E CA 1.132 57.564 56.400 0.053 0.000 0.800 85 E CB -1.074 28.645 29.700 0.032 0.000 0.746 85 E HN 0.329 nan 8.360 nan 0.000 0.452 86 D N 0.547 121.027 120.400 0.133 0.000 2.403 86 D HA -0.057 4.583 4.640 -0.000 0.000 0.227 86 D C -0.130 176.337 176.300 0.277 0.000 0.995 86 D CA 0.627 54.775 54.000 0.247 0.000 0.928 86 D CB -0.397 40.606 40.800 0.339 0.000 0.887 86 D HN 0.072 nan 8.370 nan 0.000 0.529 87 T N 1.270 115.928 114.554 0.172 0.000 2.817 87 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 87 T C 0.300 175.109 174.700 0.181 0.000 0.958 87 T CA 0.039 62.233 62.100 0.157 0.000 1.157 87 T CB 0.845 69.767 68.868 0.090 0.000 0.898 87 T HN 0.211 nan 8.240 nan 0.000 0.536 88 A N 3.169 126.137 122.820 0.248 0.000 2.452 88 A HA 0.538 4.858 4.320 -0.000 0.000 0.294 88 A C -1.237 176.484 177.584 0.228 0.000 1.010 88 A CA -0.822 51.320 52.037 0.174 0.000 0.613 88 A CB 0.552 19.588 19.000 0.059 0.000 1.363 88 A HN 0.542 nan 8.150 nan 0.000 0.463 89 V N 1.182 121.154 119.914 0.097 0.000 2.432 89 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 89 V C -1.085 174.955 176.094 -0.090 0.000 1.043 89 V CA 0.014 62.308 62.300 -0.011 0.000 0.925 89 V CB 0.587 32.298 31.823 -0.186 0.000 0.985 89 V HN 0.621 nan 8.190 nan 0.000 0.466 90 Y N 4.850 125.047 120.300 -0.172 0.000 2.367 90 Y HA 0.491 5.041 4.550 -0.000 0.000 0.342 90 Y C -0.155 175.715 175.900 -0.049 0.000 0.979 90 Y CA -0.859 57.246 58.100 0.009 0.000 1.161 90 Y CB 0.599 39.106 38.460 0.079 0.000 1.155 90 Y HN 0.522 nan 8.280 nan 0.000 0.503 91 Y N 1.742 122.169 120.300 0.212 0.000 2.330 91 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 91 Y C 0.382 176.342 175.900 0.099 0.000 1.036 91 Y CA -0.800 57.362 58.100 0.104 0.000 1.125 91 Y CB 1.111 39.510 38.460 -0.102 0.000 1.194 91 Y HN 0.604 nan 8.280 nan 0.000 0.469 92 c N 3.465 122.125 118.600 0.100 0.000 2.463 92 c HA 0.905 5.475 4.570 -0.000 0.000 0.380 92 c C 0.033 174.058 174.090 -0.108 0.000 1.264 92 c CA -0.200 55.948 56.329 -0.302 0.000 2.161 92 c CB -1.203 41.040 42.510 -0.445 0.000 2.515 92 c HN 0.905 nan 8.230 nan 0.000 0.565 93 A N 3.828 126.560 122.820 -0.147 0.000 2.572 93 A HA 1.006 5.326 4.320 -0.000 0.000 0.295 93 A C -0.649 177.002 177.584 0.112 0.000 1.072 93 A CA 0.201 52.309 52.037 0.118 0.000 0.691 93 A CB 1.378 20.301 19.000 -0.129 0.000 1.291 93 A HN 2.403 nan 8.150 nan 0.000 0.404 94 A N -0.348 122.626 122.820 0.258 0.000 2.483 94 A HA 1.069 5.389 4.320 -0.000 0.000 0.294 94 A C 0.152 177.859 177.584 0.205 0.000 1.077 94 A CA 0.236 52.376 52.037 0.171 0.000 0.633 94 A CB 0.156 19.206 19.000 0.084 0.000 1.318 94 A HN 3.048 nan 8.150 nan 0.000 0.455 95 G N -1.297 107.610 108.800 0.178 0.000 2.408 95 G HA2 0.420 4.380 3.960 -0.000 0.000 0.682 95 G HA3 0.420 4.380 3.960 -0.000 0.000 0.682 95 G C -3.334 171.455 174.900 -0.184 0.000 1.303 95 G CA 0.003 45.163 45.100 0.100 0.000 0.966 95 G HN 1.043 nan 8.290 nan 0.000 0.560 96 P HA 0.552 nan 4.420 nan 0.000 0.317 96 P C 1.372 178.474 177.300 -0.330 0.000 1.307 96 P CA 1.154 63.830 63.100 -0.707 0.000 0.749 96 P CB 0.236 31.270 31.700 -1.111 0.000 1.377 97 G N 0.093 108.760 108.800 -0.223 0.000 2.530 97 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.405 97 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.405 97 G C -0.028 174.796 174.900 -0.126 0.000 1.363 97 G CA 0.838 45.850 45.100 -0.147 0.000 0.927 97 G HN 0.969 nan 8.290 nan 0.000 0.525 98 S N -1.994 113.624 115.700 -0.137 0.000 2.677 98 S HA 0.869 5.339 4.470 -0.000 0.000 0.304 98 S C 0.565 175.042 174.600 -0.204 0.000 1.108 98 S CA 0.245 58.380 58.200 -0.108 0.000 0.944 98 S CB 2.066 65.239 63.200 -0.045 0.000 1.127 98 S HN 2.262 nan 8.310 nan 0.000 0.511 99 G N -0.468 108.235 108.800 -0.161 0.000 3.611 99 G HA2 0.231 4.191 3.960 -0.000 0.000 0.207 99 G HA3 0.231 4.191 3.960 -0.000 0.000 0.207 99 G C -1.930 172.946 174.900 -0.040 0.000 1.548 99 G CA -0.247 44.679 45.100 -0.291 0.000 0.855 99 G HN 0.643 nan 8.290 nan 0.000 0.804 100 P HA -0.157 nan 4.420 nan 0.000 0.234 100 P C 0.727 177.962 177.300 -0.108 0.000 1.186 100 P CA 1.818 65.097 63.100 0.298 0.000 0.787 100 P CB -0.595 31.332 31.700 0.378 0.000 0.980 101 N N -4.782 113.547 118.700 -0.619 0.000 3.217 101 N HA -0.232 4.508 4.740 -0.000 0.000 0.227 101 N C -0.425 174.242 175.510 -1.406 0.000 0.167 101 N CA 1.294 53.724 53.050 -1.032 0.000 3.869 101 N CB -1.305 36.578 38.487 -1.007 0.000 1.065 101 N HN 0.158 nan 8.380 nan 0.000 0.232 102 Y N 0.245 120.211 120.300 -0.557 0.000 2.326 102 Y HA 0.473 5.023 4.550 -0.000 0.000 0.337 102 Y C -0.206 175.764 175.900 0.117 0.000 1.023 102 Y CA -0.640 57.251 58.100 -0.348 0.000 1.143 102 Y CB 0.597 38.972 38.460 -0.141 0.000 1.183 102 Y HN 0.162 nan 8.280 nan 0.000 0.485 103 W N 0.881 122.212 121.300 0.053 0.000 2.736 103 W HA 0.681 5.341 4.660 -0.000 0.000 0.355 103 W C 0.274 176.817 176.519 0.040 0.000 1.102 103 W CA -1.326 56.020 57.345 0.002 0.000 1.164 103 W CB 1.560 30.994 29.460 -0.044 0.000 1.422 103 W HN 0.661 nan 8.180 nan 0.000 0.572 104 G N -0.248 108.746 108.800 0.323 0.000 2.568 104 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 104 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 104 G C 0.012 175.070 174.900 0.263 0.000 1.347 104 G CA -0.483 44.741 45.100 0.206 0.000 1.039 104 G HN 0.605 nan 8.290 nan 0.000 0.523 105 Q N -0.580 119.330 119.800 0.182 0.000 2.403 105 Q HA 0.268 4.608 4.340 -0.000 0.000 0.203 105 Q C 1.001 177.088 176.000 0.144 0.000 0.932 105 Q CA 0.417 56.332 55.803 0.187 0.000 0.945 105 Q CB 0.479 29.283 28.738 0.110 0.000 1.045 105 Q HN 0.979 nan 8.270 nan 0.000 0.511 106 G N 1.494 110.317 108.800 0.039 0.000 3.129 106 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 106 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 106 G C -0.439 174.314 174.900 -0.245 0.000 0.989 106 G CA 0.081 44.910 45.100 -0.451 0.000 0.810 106 G HN 0.121 nan 8.290 nan 0.000 0.539 107 T N 0.520 114.989 114.554 -0.141 0.000 2.923 107 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 107 T C 0.182 174.855 174.700 -0.046 0.000 0.995 107 T CA 0.038 62.111 62.100 -0.044 0.000 0.985 107 T CB 1.552 70.435 68.868 0.026 0.000 1.114 107 T HN 1.063 nan 8.240 nan 0.000 0.548 108 Q N 1.282 121.069 119.800 -0.022 0.000 2.337 108 Q HA 0.653 4.993 4.340 -0.000 0.000 0.266 108 Q C -1.857 174.132 176.000 -0.017 0.000 1.023 108 Q CA -0.570 55.235 55.803 0.004 0.000 0.829 108 Q CB 1.624 30.361 28.738 -0.002 0.000 1.306 108 Q HN 0.453 nan 8.270 nan 0.000 0.449 109 V N 3.000 122.923 119.914 0.015 0.000 2.709 109 V HA 0.741 4.861 4.120 -0.000 0.000 0.308 109 V C -0.842 175.255 176.094 0.006 0.000 1.062 109 V CA -0.613 61.645 62.300 -0.070 0.000 0.901 109 V CB 2.455 34.109 31.823 -0.281 0.000 1.003 109 V HN 0.930 nan 8.190 nan 0.000 0.425 110 T N 3.226 117.767 114.554 -0.020 0.000 2.952 110 T HA 0.761 5.111 4.350 -0.000 0.000 0.305 110 T C -0.698 174.000 174.700 -0.004 0.000 1.064 110 T CA -0.430 61.674 62.100 0.007 0.000 1.008 110 T CB 1.938 70.809 68.868 0.005 0.000 1.078 110 T HN 0.436 nan 8.240 nan 0.000 0.459 111 V N 0.000 119.923 119.914 0.015 0.000 2.409 111 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 111 V CA 0.000 62.306 62.300 0.010 0.000 1.235 111 V CB 0.000 31.837 31.823 0.024 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556