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 3lhp_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASQSVG NNKLAWYQQR PGQAPRLLIY DATA SEQUENCE GASSRPSGVA DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYGQSLSTFG DATA SEQUENCE QGTKVEVKLV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 I N 4.054 124.623 120.570 -0.002 0.000 2.496 2 I HA 0.170 4.337 4.170 -0.005 0.000 0.285 2 I C -0.046 176.078 176.117 0.012 0.000 1.080 2 I CA -0.580 60.722 61.300 0.003 0.000 1.404 2 I CB 1.216 39.212 38.000 -0.005 0.000 1.403 2 I HN 0.304 nan 8.210 nan 0.000 0.539 3 V N 7.894 127.822 119.914 0.022 0.000 2.333 3 V HA 0.310 4.427 4.120 -0.005 0.000 0.274 3 V C 0.226 176.346 176.094 0.044 0.000 1.028 3 V CA -0.570 61.751 62.300 0.035 0.000 0.851 3 V CB 1.002 32.846 31.823 0.035 0.000 1.000 3 V HN 0.465 nan 8.190 nan 0.000 0.456 4 L N 4.625 125.880 121.223 0.054 0.000 2.305 4 L HA 0.555 4.892 4.340 -0.005 0.000 0.281 4 L C 0.231 177.152 176.870 0.085 0.000 1.085 4 L CA 0.070 54.950 54.840 0.067 0.000 0.813 4 L CB 1.429 43.520 42.059 0.055 0.000 1.157 4 L HN 0.597 nan 8.230 nan 0.000 0.436 5 T N 2.636 117.243 114.554 0.088 0.000 2.847 5 T HA 0.359 4.706 4.350 -0.005 0.000 0.291 5 T C -0.406 174.361 174.700 0.112 0.000 0.998 5 T CA -0.696 61.459 62.100 0.092 0.000 0.967 5 T CB 1.650 70.561 68.868 0.072 0.000 0.954 5 T HN 0.477 nan 8.240 nan 0.000 0.441 6 Q N 1.402 121.277 119.800 0.124 0.000 2.205 6 Q HA 0.740 5.077 4.340 -0.005 0.000 0.249 6 Q C -0.384 175.690 176.000 0.124 0.000 0.948 6 Q CA -0.804 55.092 55.803 0.155 0.000 0.895 6 Q CB 1.835 30.679 28.738 0.177 0.000 1.249 6 Q HN 0.615 nan 8.270 nan 0.000 0.458 7 S N 1.199 116.978 115.700 0.132 0.000 2.543 7 S HA 0.547 5.014 4.470 -0.005 0.000 0.271 7 S C -2.663 171.985 174.600 0.079 0.000 1.148 7 S CA -1.324 56.931 58.200 0.092 0.000 0.914 7 S CB 1.378 64.626 63.200 0.080 0.000 1.096 7 S HN 0.372 nan 8.310 nan 0.000 0.471 8 P HA 0.294 nan 4.420 nan 0.000 0.286 8 P C 1.105 178.441 177.300 0.060 0.000 1.293 8 P CA -0.179 62.953 63.100 0.053 0.000 0.770 8 P CB 0.086 31.811 31.700 0.041 0.000 1.206 9 G N -0.363 108.468 108.800 0.052 0.000 2.453 9 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.215 9 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.215 9 G C 0.255 175.184 174.900 0.049 0.000 1.201 9 G CA 0.967 46.097 45.100 0.049 0.000 0.784 9 G HN 0.563 nan 8.290 nan 0.000 0.545 10 T N -0.962 113.621 114.554 0.048 0.000 2.930 10 T HA 0.635 4.983 4.350 -0.005 0.000 0.290 10 T C -0.895 173.839 174.700 0.056 0.000 1.052 10 T CA -0.410 61.722 62.100 0.055 0.000 1.017 10 T CB 2.346 71.243 68.868 0.049 0.000 1.137 10 T HN 0.170 nan 8.240 nan 0.000 0.511 11 Q N 1.044 120.886 119.800 0.070 0.000 2.961 11 Q HA 0.517 4.854 4.340 -0.005 0.000 0.223 11 Q C -0.926 175.130 176.000 0.092 0.000 0.859 11 Q CA -0.275 55.567 55.803 0.066 0.000 0.771 11 Q CB 0.479 29.248 28.738 0.053 0.000 1.389 11 Q HN 0.940 nan 8.270 nan 0.000 0.460 12 S N 4.041 119.787 115.700 0.077 0.000 2.528 12 S HA 0.639 5.107 4.470 -0.005 0.000 0.277 12 S C -0.292 174.368 174.600 0.101 0.000 1.297 12 S CA 0.265 58.518 58.200 0.089 0.000 1.052 12 S CB 0.379 63.609 63.200 0.050 0.000 0.917 12 S HN 0.548 nan 8.310 nan 0.000 0.492 13 L N 1.462 122.785 121.223 0.167 0.000 2.568 13 L HA 0.476 4.813 4.340 -0.005 0.000 0.257 13 L C -0.274 176.738 176.870 0.236 0.000 1.024 13 L CA -1.022 53.917 54.840 0.167 0.000 0.854 13 L CB 2.212 44.354 42.059 0.137 0.000 1.460 13 L HN 0.574 nan 8.230 nan 0.000 0.409 14 S N 0.338 116.141 115.700 0.171 0.000 2.687 14 S HA 0.534 5.002 4.470 -0.005 0.000 0.283 14 S C -2.570 172.184 174.600 0.257 0.000 1.170 14 S CA -1.156 57.153 58.200 0.181 0.000 1.008 14 S CB 1.291 64.541 63.200 0.084 0.000 1.026 14 S HN 0.321 nan 8.310 nan 0.000 0.541 15 P HA 0.241 nan 4.420 nan 0.000 0.268 15 P C 0.803 178.148 177.300 0.076 0.000 1.204 15 P CA 0.728 63.954 63.100 0.211 0.000 0.768 15 P CB 0.151 31.968 31.700 0.194 0.000 0.842 16 G N 1.193 110.001 108.800 0.013 0.000 2.176 16 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.253 16 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.253 16 G C 0.138 175.018 174.900 -0.033 0.000 0.979 16 G CA -0.228 44.859 45.100 -0.021 0.000 0.641 16 G HN 0.554 nan 8.290 nan 0.000 0.530 17 E N -0.084 120.100 120.200 -0.027 0.000 2.318 17 E HA 0.466 4.813 4.350 -0.005 0.000 0.265 17 E C 0.767 177.320 176.600 -0.078 0.000 1.069 17 E CA -0.870 55.508 56.400 -0.037 0.000 0.893 17 E CB 0.849 30.544 29.700 -0.008 0.000 1.076 17 E HN 0.345 nan 8.360 nan 0.000 0.414 18 R N 0.446 120.899 120.500 -0.078 0.000 2.582 18 R HA 0.422 4.759 4.340 -0.005 0.000 0.271 18 R C -1.311 174.921 176.300 -0.112 0.000 1.078 18 R CA -0.024 56.012 56.100 -0.106 0.000 1.127 18 R CB 0.709 30.955 30.300 -0.089 0.000 1.038 18 R HN 0.446 nan 8.270 nan 0.000 0.500 19 A N 1.931 124.660 122.820 -0.152 0.000 2.408 19 A HA 0.378 4.695 4.320 -0.005 0.000 0.295 19 A C -0.907 176.569 177.584 -0.181 0.000 1.040 19 A CA -0.637 51.305 52.037 -0.158 0.000 0.707 19 A CB 1.721 20.599 19.000 -0.203 0.000 1.235 19 A HN 0.759 nan 8.150 nan 0.000 0.418 20 T N 0.733 115.201 114.554 -0.144 0.000 2.792 20 T HA 0.688 5.035 4.350 -0.005 0.000 0.280 20 T C -0.976 173.641 174.700 -0.139 0.000 0.990 20 T CA -0.478 61.532 62.100 -0.149 0.000 0.960 20 T CB 0.452 69.262 68.868 -0.096 0.000 0.939 20 T HN 0.380 nan 8.240 nan 0.000 0.439 21 L N 3.206 124.310 121.223 -0.198 0.000 2.341 21 L HA 0.763 5.100 4.340 -0.005 0.000 0.278 21 L C 0.621 177.493 176.870 0.002 0.000 1.005 21 L CA -0.227 54.537 54.840 -0.126 0.000 0.818 21 L CB 1.532 43.443 42.059 -0.247 0.000 1.259 21 L HN 1.079 nan 8.230 nan 0.000 0.418 22 S N 1.223 117.012 115.700 0.147 0.000 2.565 22 S HA 0.690 5.157 4.470 -0.005 0.000 0.290 22 S C -0.479 174.365 174.600 0.407 0.000 1.150 22 S CA -0.533 57.817 58.200 0.251 0.000 1.058 22 S CB 1.306 64.591 63.200 0.142 0.000 1.032 22 S HN 0.697 nan 8.310 nan 0.000 0.510 23 c N 3.006 121.889 118.600 0.471 0.000 2.432 23 c HA 0.839 5.406 4.570 -0.005 0.000 0.334 23 c C -0.597 173.644 174.090 0.251 0.000 1.155 23 c CA -0.616 55.902 56.329 0.316 0.000 1.335 23 c CB 0.277 42.845 42.510 0.096 0.000 1.964 23 c HN 1.013 nan 8.230 nan 0.000 0.444 24 R N 4.729 125.322 120.500 0.156 0.000 2.393 24 R HA 0.751 5.088 4.340 -0.005 0.000 0.315 24 R C -0.450 175.900 176.300 0.084 0.000 0.952 24 R CA 0.036 56.191 56.100 0.092 0.000 0.842 24 R CB 1.203 31.537 30.300 0.057 0.000 1.163 24 R HN 0.936 nan 8.270 nan 0.000 0.450 25 A N 3.010 125.877 122.820 0.078 0.000 2.328 25 A HA 0.295 4.612 4.320 -0.005 0.000 0.284 25 A C 0.967 178.572 177.584 0.035 0.000 1.160 25 A CA -0.072 52.010 52.037 0.076 0.000 0.818 25 A CB 0.708 19.782 19.000 0.123 0.000 1.087 25 A HN 1.052 nan 8.150 nan 0.000 0.504 26 S N 1.438 117.157 115.700 0.032 0.000 2.469 26 S HA -0.080 4.387 4.470 -0.005 0.000 0.238 26 S C 0.704 175.310 174.600 0.011 0.000 0.998 26 S CA 1.256 59.468 58.200 0.019 0.000 0.957 26 S CB -0.475 62.737 63.200 0.020 0.000 0.764 26 S HN 0.981 nan 8.310 nan 0.000 0.514 27 Q N -0.581 119.227 119.800 0.013 0.000 2.893 27 Q HA 0.562 4.900 4.340 -0.005 0.000 0.331 27 Q C -0.983 175.024 176.000 0.013 0.000 0.893 27 Q CA -0.967 54.840 55.803 0.006 0.000 0.783 27 Q CB 0.782 29.522 28.738 0.005 0.000 1.440 27 Q HN 0.002 nan 8.270 nan 0.000 0.508 28 S N 0.135 115.840 115.700 0.007 0.000 2.549 28 S HA 0.296 4.763 4.470 -0.005 0.000 0.279 28 S C -0.319 174.298 174.600 0.027 0.000 1.321 28 S CA -0.485 57.725 58.200 0.016 0.000 1.054 28 S CB 0.328 63.531 63.200 0.005 0.000 0.899 28 S HN 0.353 nan 8.310 nan 0.000 0.497 29 V N 4.949 124.900 119.914 0.062 0.000 2.432 29 V HA 0.415 4.532 4.120 -0.005 0.000 0.275 29 V C 1.250 177.337 176.094 -0.011 0.000 1.043 29 V CA -0.559 61.756 62.300 0.025 0.000 0.925 29 V CB 0.903 32.755 31.823 0.048 0.000 0.985 29 V HN 1.010 nan 8.190 nan 0.000 0.466 30 G N 3.956 112.726 108.800 -0.051 0.000 2.298 30 G HA2 0.133 4.090 3.960 -0.005 0.000 0.263 30 G HA3 0.133 4.090 3.960 -0.005 0.000 0.263 30 G C 0.537 175.392 174.900 -0.074 0.000 1.229 30 G CA -0.066 45.003 45.100 -0.051 0.000 0.976 30 G HN 0.919 nan 8.290 nan 0.000 0.459 31 N N 1.673 120.350 118.700 -0.038 0.000 2.725 31 N HA -0.198 4.539 4.740 -0.005 0.000 0.249 31 N C 0.344 175.822 175.510 -0.052 0.000 1.103 31 N CA 1.082 54.111 53.050 -0.035 0.000 0.707 31 N CB -0.821 37.642 38.487 -0.039 0.000 1.043 31 N HN 0.787 nan 8.380 nan 0.000 0.553 32 N N -0.850 117.836 118.700 -0.023 0.000 2.716 32 N HA -0.192 4.545 4.740 -0.005 0.000 0.250 32 N C -0.343 175.041 175.510 -0.210 0.000 1.033 32 N CA 1.023 54.068 53.050 -0.008 0.000 0.727 32 N CB -0.843 37.698 38.487 0.091 0.000 0.950 32 N HN 0.563 nan 8.380 nan 0.000 0.541 33 K N 0.499 120.692 120.400 -0.346 0.000 2.307 33 K HA 0.242 4.559 4.320 -0.005 0.000 0.240 33 K C -0.076 176.001 176.600 -0.872 0.000 1.214 33 K CA -0.099 55.753 56.287 -0.726 0.000 1.149 33 K CB 0.218 32.149 32.500 -0.948 0.000 1.668 33 K HN 0.164 nan 8.250 nan 0.000 0.314 34 L N 1.299 122.166 121.223 -0.592 0.000 2.362 34 L HA 0.575 4.912 4.340 -0.005 0.000 0.275 34 L C -0.855 175.827 176.870 -0.314 0.000 0.998 34 L CA -0.238 54.272 54.840 -0.551 0.000 0.820 34 L CB 1.570 42.981 42.059 -1.079 0.000 1.270 34 L HN 0.386 nan 8.230 nan 0.000 0.415 35 A N 3.436 126.185 122.820 -0.118 0.000 2.309 35 A HA 0.840 5.157 4.320 -0.005 0.000 0.317 35 A C -1.886 175.511 177.584 -0.312 0.000 1.134 35 A CA -0.504 51.483 52.037 -0.083 0.000 0.866 35 A CB 0.816 19.835 19.000 0.031 0.000 1.329 35 A HN 0.738 nan 8.150 nan 0.000 0.477 36 W N -1.275 119.926 121.300 -0.166 0.000 2.936 36 W HA 0.660 5.316 4.660 -0.007 0.000 0.338 36 W C -1.524 174.858 176.519 -0.227 0.000 1.121 36 W CA 0.027 57.346 57.345 -0.044 0.000 1.209 36 W CB 1.861 31.319 29.460 -0.004 0.000 1.420 36 W HN 0.609 nan 8.180 nan 0.000 0.516 37 Y N 1.108 121.692 120.300 0.474 0.000 2.492 37 Y HA 0.312 4.859 4.550 -0.005 0.000 0.346 37 Y C -0.284 175.747 175.900 0.219 0.000 0.997 37 Y CA -1.284 56.984 58.100 0.279 0.000 1.025 37 Y CB 2.400 40.997 38.460 0.229 0.000 1.263 37 Y HN 0.264 nan 8.280 nan 0.000 0.454 38 Q N 3.115 123.008 119.800 0.155 0.000 2.325 38 Q HA 0.350 4.688 4.340 -0.005 0.000 0.262 38 Q C -1.424 174.512 176.000 -0.106 0.000 0.968 38 Q CA -0.779 54.887 55.803 -0.229 0.000 0.877 38 Q CB 1.605 30.179 28.738 -0.274 0.000 1.253 38 Q HN 0.795 nan 8.270 nan 0.000 0.448 39 Q N 4.148 123.864 119.800 -0.139 0.000 2.341 39 Q HA 0.369 4.707 4.340 -0.005 0.000 0.268 39 Q C -1.110 174.841 176.000 -0.081 0.000 1.013 39 Q CA -0.541 55.239 55.803 -0.039 0.000 0.798 39 Q CB 1.221 30.010 28.738 0.085 0.000 1.253 39 Q HN 0.591 nan 8.270 nan 0.000 0.457 40 R N 3.693 124.163 120.500 -0.049 0.000 2.500 40 R HA 0.393 4.730 4.340 -0.005 0.000 0.277 40 R C -2.327 173.973 176.300 -0.001 0.000 1.026 40 R CA -1.931 54.157 56.100 -0.020 0.000 1.058 40 R CB 0.359 30.659 30.300 0.000 0.000 1.078 40 R HN 0.475 nan 8.270 nan 0.000 0.509 41 P HA -0.089 nan 4.420 nan 0.000 0.260 41 P C 0.493 177.797 177.300 0.007 0.000 1.172 41 P CA 1.190 64.299 63.100 0.013 0.000 0.760 41 P CB 0.358 32.069 31.700 0.020 0.000 0.773 42 G N 1.724 110.525 108.800 0.001 0.000 2.162 42 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.260 42 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.260 42 G C 0.031 174.925 174.900 -0.010 0.000 0.976 42 G CA -0.114 44.984 45.100 -0.004 0.000 0.655 42 G HN 0.588 nan 8.290 nan 0.000 0.533 43 Q N -0.691 119.102 119.800 -0.012 0.000 2.445 43 Q HA 0.767 5.105 4.340 -0.005 0.000 0.281 43 Q C 0.301 176.282 176.000 -0.031 0.000 1.101 43 Q CA -0.450 55.343 55.803 -0.016 0.000 0.833 43 Q CB 1.881 30.614 28.738 -0.009 0.000 1.416 43 Q HN 0.666 nan 8.270 nan 0.000 0.451 44 A N 1.196 123.995 122.820 -0.034 0.000 2.287 44 A HA 0.558 4.875 4.320 -0.005 0.000 0.273 44 A C -2.307 175.252 177.584 -0.041 0.000 1.091 44 A CA -1.162 50.843 52.037 -0.054 0.000 0.817 44 A CB -0.369 18.601 19.000 -0.049 0.000 1.069 44 A HN 0.353 nan 8.150 nan 0.000 0.492 45 P HA 0.441 nan 4.420 nan 0.000 0.275 45 P C -0.788 176.566 177.300 0.090 0.000 1.227 45 P CA -0.126 62.974 63.100 0.001 0.000 0.781 45 P CB 0.606 32.232 31.700 -0.124 0.000 0.906 46 R N 1.556 122.132 120.500 0.127 0.000 2.540 46 R HA 0.568 4.905 4.340 -0.005 0.000 0.287 46 R C -0.516 175.897 176.300 0.189 0.000 0.980 46 R CA -0.961 55.210 56.100 0.118 0.000 0.966 46 R CB 0.524 30.836 30.300 0.021 0.000 1.106 46 R HN 0.360 nan 8.270 nan 0.000 0.480 47 L N 3.124 124.410 121.223 0.106 0.000 2.305 47 L HA 0.261 4.598 4.340 -0.005 0.000 0.281 47 L C -0.183 176.618 176.870 -0.114 0.000 1.085 47 L CA 0.448 55.232 54.840 -0.094 0.000 0.813 47 L CB 0.651 42.669 42.059 -0.069 0.000 1.157 47 L HN 0.726 nan 8.230 nan 0.000 0.436 48 L N 4.883 126.010 121.223 -0.160 0.000 2.433 48 L HA 0.364 4.701 4.340 -0.005 0.000 0.200 48 L C 0.269 177.116 176.870 -0.039 0.000 1.059 48 L CA 0.187 54.923 54.840 -0.173 0.000 0.835 48 L CB 0.090 41.993 42.059 -0.259 0.000 1.076 48 L HN 0.442 nan 8.230 nan 0.000 0.481 49 I N -0.937 119.647 120.570 0.023 0.000 2.865 49 I HA 0.313 4.481 4.170 -0.005 0.000 0.302 49 I C -1.469 174.715 176.117 0.112 0.000 1.140 49 I CA -0.916 60.428 61.300 0.073 0.000 1.021 49 I CB 2.746 40.858 38.000 0.187 0.000 1.233 49 I HN -0.035 nan 8.210 nan 0.000 0.427 50 Y N 0.786 121.104 120.300 0.029 0.000 2.562 50 Y HA 0.690 5.237 4.550 -0.004 0.000 0.345 50 Y C 0.430 176.366 175.900 0.060 0.000 1.045 50 Y CA -1.015 57.120 58.100 0.058 0.000 1.028 50 Y CB 1.463 39.957 38.460 0.058 0.000 1.297 50 Y HN 0.762 nan 8.280 nan 0.000 0.463 51 G N 1.028 109.936 108.800 0.180 0.000 2.249 51 G HA2 0.057 4.014 3.960 -0.005 0.000 0.273 51 G HA3 0.057 4.014 3.960 -0.005 0.000 0.273 51 G C 0.941 175.783 174.900 -0.097 0.000 1.036 51 G CA 1.503 46.606 45.100 0.005 0.000 0.824 51 G HN 2.431 nan 8.290 nan 0.000 0.504 52 A N -2.855 119.887 122.820 -0.130 0.000 3.261 52 A HA -0.118 4.199 4.320 -0.005 0.000 0.240 52 A C 2.207 179.818 177.584 0.045 0.000 0.644 52 A CA 2.976 54.951 52.037 -0.103 0.000 1.228 52 A CB -1.790 17.172 19.000 -0.063 0.000 1.281 52 A HN 2.350 nan 8.150 nan 0.000 0.685 53 S N -1.645 114.039 115.700 -0.026 0.000 2.728 53 S HA 0.496 4.963 4.470 -0.005 0.000 0.257 53 S C 0.399 174.923 174.600 -0.127 0.000 1.060 53 S CA 0.838 59.021 58.200 -0.029 0.000 1.126 53 S CB 0.150 63.351 63.200 0.001 0.000 1.099 53 S HN 1.076 nan 8.310 nan 0.000 0.617 54 S N 2.520 118.043 115.700 -0.296 0.000 2.565 54 S HA 0.546 5.013 4.470 -0.005 0.000 0.274 54 S C -0.153 174.167 174.600 -0.467 0.000 1.309 54 S CA -0.634 57.277 58.200 -0.482 0.000 1.043 54 S CB 1.048 63.691 63.200 -0.930 0.000 0.939 54 S HN 0.591 nan 8.310 nan 0.000 0.504 55 R N 2.170 122.530 120.500 -0.235 0.000 2.513 55 R HA 0.458 4.795 4.340 -0.005 0.000 0.301 55 R C -3.173 173.171 176.300 0.073 0.000 0.968 55 R CA -1.886 54.184 56.100 -0.051 0.000 0.872 55 R CB 0.822 31.125 30.300 0.006 0.000 1.177 55 R HN 0.303 nan 8.270 nan 0.000 0.444 56 P HA 0.062 nan 4.420 nan 0.000 0.267 56 P C -0.767 176.597 177.300 0.107 0.000 1.205 56 P CA -0.036 63.181 63.100 0.195 0.000 0.765 56 P CB 1.001 32.797 31.700 0.160 0.000 0.828 57 S N 1.757 117.511 115.700 0.091 0.000 2.566 57 S HA 0.326 4.793 4.470 -0.005 0.000 0.280 57 S C 1.577 176.213 174.600 0.059 0.000 1.343 57 S CA 0.373 58.612 58.200 0.065 0.000 1.036 57 S CB -0.191 63.041 63.200 0.054 0.000 0.866 57 S HN 0.959 nan 8.310 nan 0.000 0.526 58 G N -0.174 108.659 108.800 0.055 0.000 2.179 58 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.260 58 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.260 58 G C -0.005 174.934 174.900 0.065 0.000 0.977 58 G CA 0.069 45.201 45.100 0.053 0.000 0.641 58 G HN 0.855 nan 8.290 nan 0.000 0.533 59 V N 1.474 121.434 119.914 0.077 0.000 2.439 59 V HA 0.740 4.857 4.120 -0.005 0.000 0.282 59 V C 1.101 177.292 176.094 0.161 0.000 1.039 59 V CA -0.419 61.939 62.300 0.098 0.000 0.913 59 V CB 1.268 33.128 31.823 0.061 0.000 0.983 59 V HN 1.131 nan 8.190 nan 0.000 0.460 60 A N 3.381 126.349 122.820 0.247 0.000 2.547 60 A HA 0.050 4.367 4.320 -0.005 0.000 0.233 60 A C 1.213 178.891 177.584 0.157 0.000 1.067 60 A CA 0.053 52.207 52.037 0.196 0.000 0.763 60 A CB -0.029 19.087 19.000 0.193 0.000 1.007 60 A HN 0.923 nan 8.150 nan 0.000 0.506 61 D N 0.892 121.324 120.400 0.053 0.000 2.263 61 D HA -0.177 4.460 4.640 -0.005 0.000 0.208 61 D C 1.898 178.173 176.300 -0.043 0.000 0.971 61 D CA 1.670 55.678 54.000 0.013 0.000 0.867 61 D CB -0.059 40.735 40.800 -0.009 0.000 0.929 61 D HN 0.798 nan 8.370 nan 0.000 0.492 62 R N 0.214 120.630 120.500 -0.139 0.000 2.235 62 R HA -0.013 4.325 4.340 -0.005 0.000 0.213 62 R C 0.499 176.553 176.300 -0.409 0.000 1.059 62 R CA 0.229 56.148 56.100 -0.302 0.000 0.997 62 R CB -0.464 29.583 30.300 -0.421 0.000 0.884 62 R HN -0.017 nan 8.270 nan 0.000 0.462 63 F N 2.242 122.149 119.950 -0.072 0.000 2.410 63 F HA 0.264 4.787 4.527 -0.006 0.000 0.348 63 F C 0.415 176.154 175.800 -0.103 0.000 1.106 63 F CA -0.352 57.587 58.000 -0.102 0.000 1.163 63 F CB 1.468 40.429 39.000 -0.065 0.000 1.129 63 F HN 0.064 nan 8.300 nan 0.000 0.516 64 S N 1.197 116.907 115.700 0.016 0.000 2.546 64 S HA 0.888 5.355 4.470 -0.005 0.000 0.274 64 S C -0.645 173.910 174.600 -0.076 0.000 1.121 64 S CA -0.955 57.230 58.200 -0.025 0.000 0.887 64 S CB 1.701 64.874 63.200 -0.045 0.000 1.094 64 S HN 0.906 nan 8.310 nan 0.000 0.474 65 G N 0.383 109.163 108.800 -0.033 0.000 2.482 65 G HA2 0.759 4.716 3.960 -0.005 0.000 0.317 65 G HA3 0.759 4.716 3.960 -0.005 0.000 0.317 65 G C -0.631 174.310 174.900 0.069 0.000 1.241 65 G CA -0.469 44.637 45.100 0.010 0.000 0.967 65 G HN 1.529 nan 8.290 nan 0.000 0.482 66 S N -0.534 115.256 115.700 0.149 0.000 2.688 66 S HA 0.956 5.423 4.470 -0.005 0.000 0.275 66 S C -0.061 174.730 174.600 0.318 0.000 1.175 66 S CA 0.119 58.420 58.200 0.169 0.000 0.818 66 S CB 1.584 64.834 63.200 0.083 0.000 1.157 66 S HN 2.657 nan 8.310 nan 0.000 0.482 67 G N -0.046 108.895 108.800 0.234 0.000 2.440 67 G HA2 0.455 4.412 3.960 -0.005 0.000 0.684 67 G HA3 0.455 4.412 3.960 -0.005 0.000 0.684 67 G C -0.604 174.395 174.900 0.164 0.000 1.309 67 G CA -0.023 45.171 45.100 0.156 0.000 0.931 67 G HN 2.317 nan 8.290 nan 0.000 0.612 68 S N -0.992 114.608 115.700 -0.167 0.000 2.570 68 S HA 0.951 5.419 4.470 -0.005 0.000 0.270 68 S C 1.132 175.556 174.600 -0.293 0.000 1.149 68 S CA 0.674 58.838 58.200 -0.060 0.000 0.837 68 S CB 1.456 64.653 63.200 -0.006 0.000 1.124 68 S HN 3.015 nan 8.310 nan 0.000 0.465 69 G N 1.811 110.563 108.800 -0.079 0.000 3.729 69 G HA2 -0.387 3.571 3.960 -0.005 0.000 0.327 69 G HA3 -0.387 3.571 3.960 -0.005 0.000 0.327 69 G C 0.897 175.708 174.900 -0.148 0.000 1.293 69 G CA 1.717 46.767 45.100 -0.084 0.000 1.011 69 G HN 2.274 nan 8.290 nan 0.000 0.673 70 T N -2.725 111.657 114.554 -0.287 0.000 3.043 70 T HA 0.469 4.816 4.350 -0.005 0.000 0.272 70 T C -0.054 174.425 174.700 -0.367 0.000 0.990 70 T CA 1.180 63.144 62.100 -0.227 0.000 0.897 70 T CB 0.878 69.685 68.868 -0.102 0.000 1.111 70 T HN 0.658 nan 8.240 nan 0.000 0.529 71 D N 0.528 120.512 120.400 -0.692 0.000 2.402 71 D HA 0.464 5.102 4.640 -0.005 0.000 0.252 71 D C -1.350 174.610 176.300 -0.567 0.000 1.294 71 D CA -0.695 53.036 54.000 -0.449 0.000 0.948 71 D CB 0.442 41.107 40.800 -0.225 0.000 1.202 71 D HN 0.214 nan 8.370 nan 0.000 0.561 72 F N 0.765 120.795 119.950 0.133 0.000 2.556 72 F HA 0.630 5.158 4.527 0.002 0.000 0.327 72 F C 0.694 176.682 175.800 0.313 0.000 1.059 72 F CA -0.673 57.465 58.000 0.228 0.000 0.953 72 F CB 2.482 41.647 39.000 0.275 0.000 1.227 72 F HN -0.058 nan 8.300 nan 0.000 0.478 73 T N 2.852 117.695 114.554 0.481 0.000 3.011 73 T HA 0.375 4.722 4.350 -0.005 0.000 0.303 73 T C -1.487 173.156 174.700 -0.096 0.000 0.997 73 T CA -0.451 61.761 62.100 0.186 0.000 1.007 73 T CB 1.500 70.406 68.868 0.064 0.000 1.017 73 T HN 0.350 nan 8.240 nan 0.000 0.443 74 L N 3.446 124.303 121.223 -0.610 0.000 2.292 74 L HA 0.665 5.002 4.340 -0.005 0.000 0.284 74 L C -0.169 176.419 176.870 -0.471 0.000 1.065 74 L CA 0.394 54.699 54.840 -0.891 0.000 0.806 74 L CB 0.999 42.065 42.059 -1.654 0.000 1.175 74 L HN 0.624 nan 8.230 nan 0.000 0.431 75 T N 6.666 121.025 114.554 -0.325 0.000 2.792 75 T HA 0.587 4.934 4.350 -0.005 0.000 0.280 75 T C -0.200 174.351 174.700 -0.249 0.000 0.990 75 T CA -0.136 61.819 62.100 -0.240 0.000 0.960 75 T CB 0.666 69.438 68.868 -0.161 0.000 0.939 75 T HN 0.429 nan 8.240 nan 0.000 0.439 76 I N 3.153 123.553 120.570 -0.283 0.000 2.359 76 I HA 0.203 4.370 4.170 -0.005 0.000 0.284 76 I C 1.623 177.565 176.117 -0.292 0.000 1.018 76 I CA -0.577 60.508 61.300 -0.357 0.000 1.173 76 I CB 1.539 39.300 38.000 -0.398 0.000 1.326 76 I HN 0.722 nan 8.210 nan 0.000 0.462 77 S N 5.616 121.151 115.700 -0.276 0.000 2.368 77 S HA -0.007 4.460 4.470 -0.005 0.000 0.225 77 S C 1.028 175.524 174.600 -0.173 0.000 1.030 77 S CA 0.721 58.806 58.200 -0.191 0.000 0.999 77 S CB 0.030 63.134 63.200 -0.160 0.000 0.844 77 S HN 0.676 nan 8.310 nan 0.000 0.459 78 R N 0.469 120.845 120.500 -0.207 0.000 2.575 78 R HA 0.439 4.776 4.340 -0.005 0.000 0.292 78 R C -1.355 174.828 176.300 -0.196 0.000 1.246 78 R CA -0.366 55.638 56.100 -0.161 0.000 0.973 78 R CB 1.264 31.494 30.300 -0.117 0.000 1.187 78 R HN 0.267 nan 8.270 nan 0.000 0.478 79 L N 2.846 123.950 121.223 -0.200 0.000 2.543 79 L HA -0.030 4.307 4.340 -0.005 0.000 0.285 79 L C 0.723 177.492 176.870 -0.169 0.000 1.236 79 L CA 0.833 55.517 54.840 -0.259 0.000 0.871 79 L CB 0.188 42.040 42.059 -0.345 0.000 1.121 79 L HN 0.384 nan 8.230 nan 0.000 0.501 80 E N 3.681 123.783 120.200 -0.164 0.000 2.249 80 E HA 0.278 4.626 4.350 -0.005 0.000 0.263 80 E C -1.749 174.871 176.600 0.034 0.000 0.950 80 E CA -1.948 54.431 56.400 -0.034 0.000 0.827 80 E CB 1.221 30.916 29.700 -0.010 0.000 1.220 80 E HN 0.234 nan 8.360 nan 0.000 0.411 81 P HA -0.233 nan 4.420 nan 0.000 0.216 81 P C 1.112 178.604 177.300 0.319 0.000 1.154 81 P CA 1.651 64.966 63.100 0.357 0.000 0.865 81 P CB 0.261 32.080 31.700 0.198 0.000 0.789 82 E N -0.387 119.915 120.200 0.171 0.000 2.204 82 E HA -0.196 4.151 4.350 -0.005 0.000 0.195 82 E C 0.908 177.591 176.600 0.138 0.000 0.990 82 E CA 1.287 57.774 56.400 0.144 0.000 0.821 82 E CB -1.217 28.553 29.700 0.117 0.000 0.750 82 E HN 0.289 nan 8.360 nan 0.000 0.477 83 D N 0.524 120.973 120.400 0.083 0.000 2.371 83 D HA -0.009 4.628 4.640 -0.005 0.000 0.221 83 D C -0.173 176.116 176.300 -0.018 0.000 0.986 83 D CA 0.284 54.343 54.000 0.099 0.000 0.899 83 D CB -0.496 40.293 40.800 -0.019 0.000 0.902 83 D HN 0.169 nan 8.370 nan 0.000 0.530 84 F N 1.030 121.071 119.950 0.153 0.000 2.462 84 F HA 0.408 4.933 4.527 -0.005 0.000 0.360 84 F C 0.921 176.762 175.800 0.067 0.000 1.134 84 F CA -0.240 57.831 58.000 0.119 0.000 1.148 84 F CB 0.419 39.462 39.000 0.072 0.000 1.147 84 F HN -0.160 nan 8.300 nan 0.000 0.550 85 A N 1.953 124.881 122.820 0.181 0.000 2.490 85 A HA 0.652 4.969 4.320 -0.005 0.000 0.292 85 A C -1.565 175.966 177.584 -0.088 0.000 1.047 85 A CA -0.852 51.171 52.037 -0.024 0.000 0.632 85 A CB 0.417 19.292 19.000 -0.209 0.000 1.323 85 A HN 0.204 nan 8.150 nan 0.000 0.448 86 V N 0.463 120.277 119.914 -0.166 0.000 2.607 86 V HA 0.470 4.587 4.120 -0.005 0.000 0.289 86 V C -1.079 174.786 176.094 -0.382 0.000 1.053 86 V CA 0.122 62.306 62.300 -0.194 0.000 0.996 86 V CB 0.861 32.565 31.823 -0.197 0.000 0.995 86 V HN 0.655 nan 8.190 nan 0.000 0.476 87 Y N 3.457 123.676 120.300 -0.136 0.000 2.331 87 Y HA 0.589 5.137 4.550 -0.004 0.000 0.334 87 Y C -0.441 175.426 175.900 -0.054 0.000 0.960 87 Y CA -0.611 57.511 58.100 0.035 0.000 1.130 87 Y CB 1.309 39.853 38.460 0.140 0.000 1.164 87 Y HN 0.517 nan 8.280 nan 0.000 0.458 88 Y N 1.853 122.381 120.300 0.381 0.000 2.420 88 Y HA 0.562 5.109 4.550 -0.005 0.000 0.334 88 Y C 0.327 176.455 175.900 0.380 0.000 1.094 88 Y CA -1.306 56.984 58.100 0.316 0.000 1.126 88 Y CB 1.243 39.778 38.460 0.124 0.000 1.217 88 Y HN 0.684 nan 8.280 nan 0.000 0.462 89 c N 1.745 120.506 118.600 0.268 0.000 2.411 89 c HA 0.767 5.334 4.570 -0.005 0.000 0.330 89 c C -0.700 173.450 174.090 0.100 0.000 1.224 89 c CA -0.711 55.501 56.329 -0.196 0.000 1.770 89 c CB 0.981 42.947 42.510 -0.906 0.000 2.297 89 c HN 0.909 nan 8.230 nan 0.000 0.507 90 Q N 2.013 121.834 119.800 0.035 0.000 2.347 90 Q HA 0.556 4.893 4.340 -0.005 0.000 0.271 90 Q C -1.268 174.677 176.000 -0.093 0.000 1.064 90 Q CA -0.142 55.632 55.803 -0.049 0.000 0.800 90 Q CB 2.116 30.850 28.738 -0.007 0.000 1.304 90 Q HN 0.935 nan 8.270 nan 0.000 0.438 91 Q N 2.089 121.806 119.800 -0.138 0.000 2.293 91 Q HA 0.339 4.676 4.340 -0.005 0.000 0.261 91 Q C -1.306 174.678 176.000 -0.026 0.000 0.960 91 Q CA -0.362 55.364 55.803 -0.129 0.000 0.882 91 Q CB 0.798 29.462 28.738 -0.123 0.000 1.275 91 Q HN 0.689 nan 8.270 nan 0.000 0.445 92 Y N 0.300 120.517 120.300 -0.139 0.000 2.666 92 Y HA 0.609 5.156 4.550 -0.004 0.000 0.264 92 Y C 0.974 176.833 175.900 -0.069 0.000 1.054 92 Y CA -0.805 57.230 58.100 -0.110 0.000 1.121 92 Y CB 0.313 38.713 38.460 -0.099 0.000 1.190 92 Y HN 0.684 nan 8.280 nan 0.000 0.587 93 G N 0.989 109.675 108.800 -0.190 0.000 2.403 93 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.216 93 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.216 93 G C 0.500 175.367 174.900 -0.055 0.000 1.154 93 G CA 0.676 45.691 45.100 -0.142 0.000 0.784 93 G HN 0.560 nan 8.290 nan 0.000 0.538 94 Q N -0.890 118.889 119.800 -0.035 0.000 2.306 94 Q HA 0.588 4.925 4.340 -0.005 0.000 0.269 94 Q C 0.813 176.811 176.000 -0.004 0.000 1.053 94 Q CA -0.364 55.430 55.803 -0.016 0.000 0.879 94 Q CB 1.666 30.394 28.738 -0.017 0.000 1.344 94 Q HN -0.035 nan 8.270 nan 0.000 0.464 95 S N 0.153 115.851 115.700 -0.003 0.000 2.400 95 S HA -0.094 4.373 4.470 -0.005 0.000 0.232 95 S C 0.872 175.467 174.600 -0.009 0.000 1.025 95 S CA 0.747 58.946 58.200 -0.001 0.000 0.993 95 S CB -0.233 62.966 63.200 -0.003 0.000 0.808 95 S HN 0.556 nan 8.310 nan 0.000 0.478 96 L N 2.823 124.037 121.223 -0.015 0.000 2.401 96 L HA 0.252 4.589 4.340 -0.005 0.000 0.283 96 L C 0.053 176.898 176.870 -0.041 0.000 1.151 96 L CA -0.249 54.577 54.840 -0.024 0.000 0.942 96 L CB 0.372 42.421 42.059 -0.017 0.000 1.283 96 L HN 0.093 nan 8.230 nan 0.000 0.442 97 S N 2.927 118.590 115.700 -0.062 0.000 2.565 97 S HA 0.487 4.954 4.470 -0.005 0.000 0.276 97 S C 0.047 174.539 174.600 -0.180 0.000 1.326 97 S CA -0.313 57.813 58.200 -0.122 0.000 1.045 97 S CB 0.705 63.815 63.200 -0.151 0.000 0.918 97 S HN 0.756 nan 8.310 nan 0.000 0.505 98 T N 1.831 116.246 114.554 -0.232 0.000 2.896 98 T HA 0.721 5.068 4.350 -0.005 0.000 0.297 98 T C -0.933 173.599 174.700 -0.279 0.000 1.108 98 T CA -0.692 61.304 62.100 -0.173 0.000 1.004 98 T CB 0.819 69.656 68.868 -0.051 0.000 1.159 98 T HN 0.378 nan 8.240 nan 0.000 0.499 99 F N 0.101 120.054 119.950 0.005 0.000 2.556 99 F HA 0.702 5.226 4.527 -0.005 0.000 0.327 99 F C 1.336 177.174 175.800 0.062 0.000 1.059 99 F CA -0.707 57.308 58.000 0.025 0.000 0.953 99 F CB 1.630 40.621 39.000 -0.014 0.000 1.227 99 F HN 1.015 nan 8.300 nan 0.000 0.478 100 G N -0.144 108.847 108.800 0.317 0.000 2.667 100 G HA2 0.240 4.197 3.960 -0.005 0.000 0.250 100 G HA3 0.240 4.197 3.960 -0.005 0.000 0.250 100 G C 0.307 175.400 174.900 0.322 0.000 1.212 100 G CA -0.357 44.894 45.100 0.253 0.000 0.874 100 G HN 0.501 nan 8.290 nan 0.000 0.561 101 Q N -0.633 119.306 119.800 0.231 0.000 2.435 101 Q HA 0.336 4.673 4.340 -0.005 0.000 0.207 101 Q C 1.357 177.489 176.000 0.220 0.000 0.956 101 Q CA 0.717 56.654 55.803 0.225 0.000 0.917 101 Q CB -0.206 28.615 28.738 0.138 0.000 0.997 101 Q HN 2.041 nan 8.270 nan 0.000 0.497 102 G N -0.833 108.022 108.800 0.093 0.000 2.650 102 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.686 102 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.686 102 G C -0.429 174.412 174.900 -0.098 0.000 1.205 102 G CA -0.480 44.436 45.100 -0.306 0.000 0.781 102 G HN 0.185 nan 8.290 nan 0.000 0.648 103 T N 1.214 115.724 114.554 -0.073 0.000 2.847 103 T HA 0.514 4.861 4.350 -0.005 0.000 0.291 103 T C 0.216 174.953 174.700 0.063 0.000 0.998 103 T CA -0.540 61.585 62.100 0.042 0.000 0.967 103 T CB 1.461 70.400 68.868 0.118 0.000 0.954 103 T HN 0.759 nan 8.240 nan 0.000 0.441 104 K N 3.605 124.036 120.400 0.052 0.000 2.316 104 K HA 0.448 4.766 4.320 -0.005 0.000 0.289 104 K C -0.646 176.042 176.600 0.145 0.000 1.070 104 K CA -0.453 55.884 56.287 0.083 0.000 0.928 104 K CB 0.371 32.905 32.500 0.056 0.000 1.039 104 K HN 0.312 nan 8.250 nan 0.000 0.480 105 V N 5.960 126.009 119.914 0.225 0.000 2.364 105 V HA 0.213 4.330 4.120 -0.005 0.000 0.272 105 V C -0.069 176.250 176.094 0.375 0.000 1.036 105 V CA -0.419 62.034 62.300 0.255 0.000 0.880 105 V CB 0.567 32.533 31.823 0.239 0.000 0.991 105 V HN 0.955 nan 8.190 nan 0.000 0.460 106 E N 3.775 124.187 120.200 0.353 0.000 2.378 106 E HA 0.699 5.046 4.350 -0.005 0.000 0.265 106 E C -1.255 175.448 176.600 0.173 0.000 0.932 106 E CA -1.040 55.534 56.400 0.290 0.000 0.795 106 E CB 2.064 31.823 29.700 0.099 0.000 1.296 106 E HN 0.217 nan 8.360 nan 0.000 0.438 107 V N 0.842 120.564 119.914 -0.319 0.000 2.740 107 V HA 0.303 4.420 4.120 -0.005 0.000 0.303 107 V C 0.628 176.650 176.094 -0.119 0.000 1.054 107 V CA 0.556 62.585 62.300 -0.451 0.000 1.106 107 V CB 0.436 31.900 31.823 -0.599 0.000 0.957 107 V HN 0.827 nan 8.190 nan 0.000 0.486 108 K N 4.160 124.537 120.400 -0.039 0.000 2.349 108 K HA 0.680 4.997 4.320 -0.005 0.000 0.288 108 K C -0.148 176.428 176.600 -0.040 0.000 1.058 108 K CA 0.295 56.575 56.287 -0.011 0.000 0.953 108 K CB -0.031 32.482 32.500 0.022 0.000 0.997 108 K HN 1.265 nan 8.250 nan 0.000 0.477 109 L N 0.368 121.571 121.223 -0.033 0.000 2.473 109 L HA 0.818 5.155 4.340 -0.005 0.000 0.268 109 L C 0.893 177.751 176.870 -0.020 0.000 1.215 109 L CA 0.370 55.191 54.840 -0.033 0.000 0.823 109 L CB -0.437 41.606 42.059 -0.026 0.000 1.099 109 L HN 1.764 nan 8.230 nan 0.000 0.483 110 V N 0.000 119.902 119.914 -0.020 0.000 2.409 110 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 110 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 110 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556