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 2p46_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQXVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRXTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S 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 0.000 176.051 176.000 0.086 0.000 1.003 1 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 1 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 2 V N 4.449 124.424 119.914 0.102 0.000 2.427 2 V HA 0.364 4.486 4.120 0.003 0.000 0.268 2 V C 0.233 176.377 176.094 0.083 0.000 1.046 2 V CA -0.113 62.257 62.300 0.117 0.000 0.970 2 V CB 1.176 33.080 31.823 0.136 0.000 1.001 2 V HN 0.613 nan 8.190 nan 0.000 0.476 6 E N 2.689 122.926 120.200 0.061 0.000 2.677 6 E HA 0.611 4.962 4.350 0.003 0.000 0.330 6 E C -1.243 175.426 176.600 0.115 0.000 0.933 6 E CA 0.077 56.543 56.400 0.109 0.000 0.797 6 E CB 1.822 31.586 29.700 0.107 0.000 1.326 6 E HN 0.990 nan 8.360 nan 0.000 0.404 7 S N 1.841 117.618 115.700 0.129 0.000 2.638 7 S HA 0.908 5.380 4.470 0.003 0.000 0.274 7 S C 0.638 175.276 174.600 0.063 0.000 1.157 7 S CA 0.031 58.281 58.200 0.083 0.000 0.826 7 S CB 1.773 65.013 63.200 0.067 0.000 1.139 7 S HN 1.147 nan 8.310 nan 0.000 0.474 8 G N -0.485 108.328 108.800 0.021 0.000 2.336 8 G HA2 0.103 4.065 3.960 0.003 0.000 0.194 8 G HA3 0.103 4.065 3.960 0.003 0.000 0.194 8 G C 0.602 175.466 174.900 -0.060 0.000 0.999 8 G CA 0.052 45.142 45.100 -0.017 0.000 0.669 8 G HN 1.489 nan 8.290 nan 0.000 0.482 9 G N -0.122 108.643 108.800 -0.058 0.000 2.606 9 G HA2 0.731 4.693 3.960 0.003 0.000 0.252 9 G HA3 0.731 4.693 3.960 0.003 0.000 0.252 9 G C 0.568 175.432 174.900 -0.061 0.000 1.206 9 G CA 0.838 45.884 45.100 -0.089 0.000 0.861 9 G HN 1.589 nan 8.290 nan 0.000 0.561 10 G N -1.196 107.564 108.800 -0.067 0.000 2.393 10 G HA2 0.453 4.415 3.960 0.003 0.000 0.264 10 G HA3 0.453 4.415 3.960 0.003 0.000 0.264 10 G C -1.768 173.106 174.900 -0.043 0.000 1.221 10 G CA -0.441 44.632 45.100 -0.044 0.000 0.912 10 G HN 1.179 nan 8.290 nan 0.000 0.483 11 L N 0.428 121.630 121.223 -0.035 0.000 2.406 11 L HA 0.871 5.213 4.340 0.003 0.000 0.272 11 L C -0.988 175.864 176.870 -0.031 0.000 0.980 11 L CA -0.891 53.932 54.840 -0.028 0.000 0.831 11 L CB 1.704 43.754 42.059 -0.016 0.000 1.253 11 L HN 0.694 nan 8.230 nan 0.000 0.406 12 V N 4.285 124.178 119.914 -0.034 0.000 3.102 12 V HA 0.494 4.616 4.120 0.003 0.000 0.312 12 V C -0.599 175.479 176.094 -0.025 0.000 1.135 12 V CA -0.479 61.801 62.300 -0.034 0.000 1.022 12 V CB 2.596 34.391 31.823 -0.047 0.000 1.056 12 V HN 0.880 nan 8.190 nan 0.000 0.436 13 Q N 2.082 121.868 119.800 -0.022 0.000 2.368 13 Q HA 0.612 4.954 4.340 0.003 0.000 0.237 13 Q C 0.177 176.166 176.000 -0.018 0.000 0.987 13 Q CA -0.013 55.780 55.803 -0.017 0.000 0.896 13 Q CB 1.217 29.946 28.738 -0.015 0.000 1.241 13 Q HN 1.012 nan 8.270 nan 0.000 0.485 14 A N 0.784 123.596 122.820 -0.013 0.000 2.565 14 A HA 0.335 4.656 4.320 0.003 0.000 0.237 14 A C 1.149 178.723 177.584 -0.017 0.000 1.053 14 A CA 0.894 52.923 52.037 -0.013 0.000 0.755 14 A CB -0.721 18.274 19.000 -0.008 0.000 0.980 14 A HN 1.016 nan 8.150 nan 0.000 0.506 15 G N 1.274 110.062 108.800 -0.020 0.000 2.175 15 G HA2 0.040 4.001 3.960 0.003 0.000 0.244 15 G HA3 0.040 4.001 3.960 0.003 0.000 0.244 15 G C 0.868 175.751 174.900 -0.028 0.000 0.982 15 G CA 0.478 45.565 45.100 -0.022 0.000 0.641 15 G HN 1.925 nan 8.290 nan 0.000 0.527 16 G N -0.643 108.137 108.800 -0.033 0.000 2.557 16 G HA2 0.631 4.593 3.960 0.003 0.000 0.292 16 G HA3 0.631 4.593 3.960 0.003 0.000 0.292 16 G C -0.198 174.672 174.900 -0.050 0.000 1.237 16 G CA 0.541 45.617 45.100 -0.039 0.000 0.978 16 G HN 0.833 nan 8.290 nan 0.000 0.498 17 S N -1.171 114.496 115.700 -0.056 0.000 2.526 17 S HA 0.722 5.194 4.470 0.003 0.000 0.293 17 S C -0.756 173.795 174.600 -0.082 0.000 1.092 17 S CA -0.390 57.769 58.200 -0.068 0.000 0.980 17 S CB 1.358 64.524 63.200 -0.056 0.000 1.048 17 S HN 0.436 nan 8.310 nan 0.000 0.483 18 L N 1.836 122.994 121.223 -0.109 0.000 2.415 18 L HA 0.659 5.001 4.340 0.003 0.000 0.256 18 L C -0.673 176.113 176.870 -0.140 0.000 1.010 18 L CA -0.760 54.004 54.840 -0.127 0.000 0.826 18 L CB 2.460 44.415 42.059 -0.174 0.000 1.405 18 L HN 0.527 nan 8.230 nan 0.000 0.410 19 R N 2.043 122.469 120.500 -0.123 0.000 2.514 19 R HA 0.646 4.988 4.340 0.003 0.000 0.296 19 R C -1.938 174.295 176.300 -0.111 0.000 1.012 19 R CA -0.538 55.497 56.100 -0.108 0.000 0.897 19 R CB 1.378 31.652 30.300 -0.043 0.000 1.184 19 R HN 0.533 nan 8.270 nan 0.000 0.440 20 L N 2.720 123.822 121.223 -0.202 0.000 2.322 20 L HA 0.542 4.883 4.340 0.003 0.000 0.279 20 L C -0.254 176.638 176.870 0.036 0.000 1.036 20 L CA -0.750 53.961 54.840 -0.215 0.000 0.807 20 L CB 2.099 43.749 42.059 -0.680 0.000 1.226 20 L HN 0.626 nan 8.230 nan 0.000 0.433 21 S N 0.916 116.726 115.700 0.184 0.000 2.536 21 S HA 0.653 5.125 4.470 0.003 0.000 0.298 21 S C -1.106 173.621 174.600 0.212 0.000 1.083 21 S CA -0.621 57.691 58.200 0.187 0.000 0.995 21 S CB 2.152 65.456 63.200 0.173 0.000 1.058 21 S HN 0.733 nan 8.310 nan 0.000 0.488 22 c N 2.057 120.662 118.600 0.008 0.000 2.880 22 c HA 0.884 5.456 4.570 0.003 0.000 0.320 22 c C -1.100 172.896 174.090 -0.156 0.000 1.176 22 c CA -0.201 56.095 56.329 -0.055 0.000 1.390 22 c CB 0.235 42.633 42.510 -0.186 0.000 1.846 22 c HN 1.081 nan 8.230 nan 0.000 0.478 23 A N 3.480 126.253 122.820 -0.080 0.000 2.393 23 A HA 0.884 5.206 4.320 0.003 0.000 0.306 23 A C -0.309 177.275 177.584 0.001 0.000 1.050 23 A CA 0.126 52.137 52.037 -0.043 0.000 0.724 23 A CB 1.279 20.277 19.000 -0.005 0.000 1.248 23 A HN 2.204 nan 8.150 nan 0.000 0.424 24 A N 1.469 124.322 122.820 0.056 0.000 2.354 24 A HA 0.605 4.927 4.320 0.003 0.000 0.281 24 A C 0.485 178.149 177.584 0.135 0.000 1.174 24 A CA 0.345 52.456 52.037 0.123 0.000 0.828 24 A CB 0.047 19.230 19.000 0.305 0.000 1.099 24 A HN 1.633 nan 8.150 nan 0.000 0.516 25 S N 1.986 117.752 115.700 0.110 0.000 2.472 25 S HA 0.614 5.086 4.470 0.003 0.000 0.303 25 S C 0.976 175.641 174.600 0.107 0.000 1.099 25 S CA 0.588 58.843 58.200 0.091 0.000 1.077 25 S CB 0.927 64.164 63.200 0.062 0.000 1.031 25 S HN 2.451 nan 8.310 nan 0.000 0.487 26 G N 2.443 111.297 108.800 0.090 0.000 2.195 26 G HA2 -0.255 3.707 3.960 0.003 0.000 0.246 26 G HA3 -0.255 3.707 3.960 0.003 0.000 0.246 26 G C -0.200 174.777 174.900 0.128 0.000 0.984 26 G CA 0.327 45.478 45.100 0.085 0.000 0.633 26 G HN 0.894 nan 8.290 nan 0.000 0.525 27 Y N 1.692 121.982 120.300 -0.016 0.000 2.359 27 Y HA 0.578 5.129 4.550 0.002 0.000 0.334 27 Y C 1.284 177.098 175.900 -0.145 0.000 1.058 27 Y CA -0.347 57.708 58.100 -0.075 0.000 1.244 27 Y CB 1.308 39.676 38.460 -0.154 0.000 1.187 27 Y HN 0.287 nan 8.280 nan 0.000 0.510 28 A N 5.204 127.672 122.820 -0.585 0.000 2.178 28 A HA 0.102 4.423 4.320 0.003 0.000 0.211 28 A C -0.294 176.732 177.584 -0.931 0.000 1.157 28 A CA 0.575 52.206 52.037 -0.677 0.000 0.780 28 A CB -0.398 18.162 19.000 -0.733 0.000 0.828 28 A HN 0.720 nan 8.150 nan 0.000 0.476 29 Y N -1.485 118.246 120.300 -0.949 0.000 2.782 29 Y HA 0.535 5.086 4.550 0.002 0.000 0.329 29 Y C 0.565 176.197 175.900 -0.446 0.000 1.192 29 Y CA -0.885 56.825 58.100 -0.651 0.000 1.216 29 Y CB 0.533 38.601 38.460 -0.654 0.000 1.447 29 Y HN -0.164 nan 8.280 nan 0.000 0.616 30 T N 0.893 115.446 114.554 -0.001 0.000 2.779 30 T HA 0.309 4.660 4.350 0.003 0.000 0.280 30 T C -1.384 173.409 174.700 0.155 0.000 0.987 30 T CA -0.536 61.603 62.100 0.065 0.000 0.966 30 T CB -0.193 68.710 68.868 0.057 0.000 0.933 30 T HN 0.172 nan 8.240 nan 0.000 0.442 31 Y N 3.353 123.814 120.300 0.268 0.000 2.496 31 Y HA 0.166 4.715 4.550 -0.001 0.000 0.334 31 Y C 1.587 177.531 175.900 0.075 0.000 1.080 31 Y CA -0.840 57.348 58.100 0.146 0.000 1.355 31 Y CB -0.110 38.372 38.460 0.037 0.000 1.193 31 Y HN 0.630 nan 8.280 nan 0.000 0.523 32 I N 2.131 122.845 120.570 0.240 0.000 2.202 32 I HA -0.259 3.913 4.170 0.003 0.000 0.242 32 I C 0.338 176.471 176.117 0.026 0.000 1.091 32 I CA 1.259 62.626 61.300 0.112 0.000 1.368 32 I CB -0.110 37.964 38.000 0.125 0.000 1.058 32 I HN 0.468 nan 8.210 nan 0.000 0.410 36 W N -0.570 120.592 121.300 -0.230 0.000 2.702 36 W HA 0.786 5.450 4.660 0.007 0.000 0.331 36 W C -0.892 175.488 176.519 -0.231 0.000 1.049 36 W CA -0.616 56.691 57.345 -0.063 0.000 1.230 36 W CB 2.102 31.590 29.460 0.045 0.000 1.408 36 W HN 0.377 nan 8.180 nan 0.000 0.492 37 F N 1.663 121.774 119.950 0.267 0.000 2.631 37 F HA 0.710 5.241 4.527 0.007 0.000 0.328 37 F C 0.271 176.170 175.800 0.164 0.000 1.067 37 F CA -1.317 56.793 58.000 0.183 0.000 0.969 37 F CB 1.957 41.091 39.000 0.225 0.000 1.332 37 F HN 0.278 nan 8.300 nan 0.000 0.490 38 R N 0.744 121.361 120.500 0.195 0.000 2.752 38 R HA 0.703 5.045 4.340 0.003 0.000 0.271 38 R C -2.034 174.300 176.300 0.057 0.000 1.026 38 R CA -1.089 54.995 56.100 -0.026 0.000 0.901 38 R CB 2.391 32.260 30.300 -0.718 0.000 1.243 38 R HN 0.674 nan 8.270 nan 0.000 0.463 39 Q N 1.141 120.976 119.800 0.058 0.000 2.331 39 Q HA 0.493 4.835 4.340 0.003 0.000 0.249 39 Q C -1.788 174.248 176.000 0.059 0.000 0.913 39 Q CA -0.452 55.399 55.803 0.081 0.000 0.874 39 Q CB 2.314 31.139 28.738 0.145 0.000 1.384 39 Q HN 0.861 nan 8.270 nan 0.000 0.427 40 A N 4.256 127.094 122.820 0.028 0.000 2.271 40 A HA 0.761 5.082 4.320 0.003 0.000 0.288 40 A C -2.411 175.194 177.584 0.034 0.000 1.094 40 A CA -1.359 50.698 52.037 0.034 0.000 0.828 40 A CB 0.055 19.071 19.000 0.026 0.000 1.091 40 A HN 0.571 nan 8.150 nan 0.000 0.493 41 P HA 0.257 nan 4.420 nan 0.000 0.263 41 P C 0.781 178.090 177.300 0.015 0.000 1.195 41 P CA 1.900 65.015 63.100 0.025 0.000 0.762 41 P CB 0.440 32.154 31.700 0.023 0.000 0.799 42 G N 1.320 110.125 108.800 0.009 0.000 2.160 42 G HA2 -0.220 3.741 3.960 0.003 0.000 0.251 42 G HA3 -0.220 3.741 3.960 0.003 0.000 0.251 42 G C 0.188 175.088 174.900 -0.000 0.000 1.008 42 G CA 0.041 45.142 45.100 0.002 0.000 0.724 42 G HN 0.518 nan 8.290 nan 0.000 0.514 43 K N -0.616 119.785 120.400 0.001 0.000 2.372 43 K HA 0.515 4.837 4.320 0.003 0.000 0.251 43 K C -0.143 176.453 176.600 -0.007 0.000 1.055 43 K CA -0.937 55.350 56.287 0.000 0.000 0.879 43 K CB 1.064 33.568 32.500 0.007 0.000 1.384 43 K HN 0.083 nan 8.250 nan 0.000 0.465 44 E N 1.828 122.025 120.200 -0.005 0.000 2.354 44 E HA 0.077 4.429 4.350 0.003 0.000 0.269 44 E C -0.004 176.593 176.600 -0.005 0.000 1.036 44 E CA -0.114 56.279 56.400 -0.012 0.000 0.876 44 E CB 0.776 30.475 29.700 -0.002 0.000 1.009 44 E HN 0.278 nan 8.360 nan 0.000 0.416 45 R N 2.633 123.117 120.500 -0.027 0.000 2.370 45 R HA 0.002 4.344 4.340 0.003 0.000 0.309 45 R C 0.017 176.365 176.300 0.080 0.000 1.059 45 R CA 0.155 56.254 56.100 -0.003 0.000 0.981 45 R CB 0.253 30.476 30.300 -0.128 0.000 0.972 45 R HN 0.555 nan 8.270 nan 0.000 0.437 46 E N 2.918 123.192 120.200 0.123 0.000 2.244 46 E HA 0.445 4.797 4.350 0.003 0.000 0.266 46 E C -0.557 176.145 176.600 0.170 0.000 0.914 46 E CA -1.256 55.223 56.400 0.131 0.000 0.794 46 E CB 1.472 31.203 29.700 0.052 0.000 1.210 46 E HN 0.587 nan 8.360 nan 0.000 0.414 47 G N 0.768 109.610 108.800 0.071 0.000 2.406 47 G HA2 0.293 4.254 3.960 0.003 0.000 0.251 47 G HA3 0.293 4.254 3.960 0.003 0.000 0.251 47 G C 0.280 175.052 174.900 -0.213 0.000 1.271 47 G CA -0.479 44.429 45.100 -0.320 0.000 0.859 47 G HN 0.370 nan 8.290 nan 0.000 0.540 48 V N 2.005 121.771 119.914 -0.246 0.000 2.743 48 V HA 0.577 4.698 4.120 0.003 0.000 0.237 48 V C 1.217 177.303 176.094 -0.014 0.000 1.113 48 V CA 1.529 63.809 62.300 -0.032 0.000 1.141 48 V CB -0.199 31.684 31.823 0.099 0.000 0.873 48 V HN 1.100 nan 8.190 nan 0.000 0.486 49 A N -0.831 121.933 122.820 -0.092 0.000 2.555 49 A HA 0.872 5.194 4.320 0.003 0.000 0.297 49 A C -0.836 176.658 177.584 -0.150 0.000 1.060 49 A CA 0.239 52.182 52.037 -0.157 0.000 0.710 49 A CB 1.278 20.243 19.000 -0.059 0.000 1.282 49 A HN 0.662 nan 8.150 nan 0.000 0.399 53 S N -1.282 114.329 115.700 -0.148 0.000 2.489 53 S HA 0.171 4.642 4.470 0.003 0.000 0.228 53 S C 1.758 176.343 174.600 -0.026 0.000 0.995 53 S CA 0.643 58.818 58.200 -0.043 0.000 0.934 53 S CB -0.443 62.760 63.200 0.004 0.000 0.771 53 S HN 0.798 nan 8.310 nan 0.000 0.522 54 G N 0.259 109.032 108.800 -0.044 0.000 3.262 54 G HA2 0.448 4.410 3.960 0.003 0.000 0.228 54 G HA3 0.448 4.410 3.960 0.003 0.000 0.228 54 G C 1.077 175.967 174.900 -0.016 0.000 1.197 54 G CA -0.073 45.015 45.100 -0.020 0.000 0.819 54 G HN 1.096 nan 8.290 nan 0.000 0.531 55 G N -1.237 107.550 108.800 -0.020 0.000 2.212 55 G HA2 -0.122 3.839 3.960 0.003 0.000 0.266 55 G HA3 -0.122 3.839 3.960 0.003 0.000 0.266 55 G C 0.848 175.739 174.900 -0.014 0.000 0.978 55 G CA 0.501 45.599 45.100 -0.004 0.000 0.632 55 G HN 1.109 nan 8.290 nan 0.000 0.537 56 G N -1.899 106.880 108.800 -0.036 0.000 2.671 56 G HA2 0.607 4.569 3.960 0.003 0.000 0.275 56 G HA3 0.607 4.569 3.960 0.003 0.000 0.275 56 G C 1.351 176.218 174.900 -0.054 0.000 1.368 56 G CA 0.777 45.862 45.100 -0.024 0.000 1.044 56 G HN 1.830 nan 8.290 nan 0.000 0.543 57 G N -1.503 107.296 108.800 -0.002 0.000 2.198 57 G HA2 -0.214 3.747 3.960 0.003 0.000 0.260 57 G HA3 -0.214 3.747 3.960 0.003 0.000 0.260 57 G C 0.515 175.466 174.900 0.086 0.000 1.025 57 G CA 0.728 45.863 45.100 0.059 0.000 0.769 57 G HN 0.960 nan 8.290 nan 0.000 0.507 58 T N -0.136 114.433 114.554 0.024 0.000 2.900 58 T HA 0.525 4.876 4.350 0.003 0.000 0.307 58 T C 0.248 174.912 174.700 -0.060 0.000 1.065 58 T CA 0.441 62.519 62.100 -0.035 0.000 1.105 58 T CB 1.849 70.702 68.868 -0.026 0.000 0.979 58 T HN 0.667 nan 8.240 nan 0.000 0.544 59 L N 2.314 123.408 121.223 -0.214 0.000 2.526 59 L HA 0.501 4.843 4.340 0.003 0.000 0.263 59 L C -1.918 174.732 176.870 -0.367 0.000 0.943 59 L CA -0.885 53.851 54.840 -0.173 0.000 0.859 59 L CB 1.484 43.472 42.059 -0.119 0.000 1.313 59 L HN 0.655 nan 8.230 nan 0.000 0.406 60 Y N 2.432 122.733 120.300 0.002 0.000 2.462 60 Y HA 0.672 5.224 4.550 0.004 0.000 0.346 60 Y C 0.564 176.454 175.900 -0.017 0.000 0.976 60 Y CA -0.511 57.586 58.100 -0.004 0.000 1.044 60 Y CB 2.172 40.637 38.460 0.008 0.000 1.230 60 Y HN 0.636 nan 8.280 nan 0.000 0.455 61 A N 1.378 124.276 122.820 0.131 0.000 2.498 61 A HA 0.037 4.359 4.320 0.003 0.000 0.239 61 A C 1.202 178.842 177.584 0.093 0.000 1.068 61 A CA 0.106 52.189 52.037 0.077 0.000 0.766 61 A CB 0.104 19.130 19.000 0.044 0.000 1.003 61 A HN 0.918 nan 8.150 nan 0.000 0.497 62 D N 1.579 122.015 120.400 0.059 0.000 2.178 62 D HA -0.171 4.471 4.640 0.003 0.000 0.201 62 D C 2.099 178.415 176.300 0.027 0.000 0.980 62 D CA 2.072 56.097 54.000 0.041 0.000 0.842 62 D CB -0.013 40.805 40.800 0.029 0.000 0.948 62 D HN 0.604 nan 8.370 nan 0.000 0.472 63 S N -0.626 115.092 115.700 0.031 0.000 2.419 63 S HA -0.140 4.332 4.470 0.003 0.000 0.233 63 S C 2.033 176.647 174.600 0.023 0.000 1.016 63 S CA 1.346 59.561 58.200 0.025 0.000 0.974 63 S CB -0.491 62.727 63.200 0.029 0.000 0.786 63 S HN 0.247 nan 8.310 nan 0.000 0.492 64 V N -2.124 117.811 119.914 0.035 0.000 3.661 64 V HA 0.395 4.516 4.120 0.003 0.000 0.271 64 V C 0.694 176.756 176.094 -0.053 0.000 1.315 64 V CA -0.393 61.921 62.300 0.023 0.000 1.072 64 V CB -0.878 30.997 31.823 0.087 0.000 0.830 64 V HN 0.332 nan 8.190 nan 0.000 0.443 65 K N 1.430 121.790 120.400 -0.066 0.000 2.511 65 K HA 0.337 4.659 4.320 0.003 0.000 0.280 65 K C 1.309 177.805 176.600 -0.174 0.000 1.008 65 K CA 1.285 57.462 56.287 -0.183 0.000 1.050 65 K CB 0.100 32.551 32.500 -0.082 0.000 0.889 65 K HN 0.788 nan 8.250 nan 0.000 0.484 66 G N 3.282 111.937 108.800 -0.242 0.000 2.199 66 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 66 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 66 G C 0.005 174.827 174.900 -0.130 0.000 0.982 66 G CA 0.337 45.343 45.100 -0.156 0.000 0.632 66 G HN 0.643 nan 8.290 nan 0.000 0.529 70 I N 3.251 124.012 120.570 0.318 0.000 2.488 70 I HA 0.769 4.941 4.170 0.003 0.000 0.299 70 I C 0.031 176.276 176.117 0.214 0.000 0.984 70 I CA 0.079 61.522 61.300 0.238 0.000 1.250 70 I CB 0.948 39.051 38.000 0.172 0.000 1.389 70 I HN 0.848 nan 8.210 nan 0.000 0.488 71 S N 6.612 122.470 115.700 0.263 0.000 2.651 71 S HA 0.725 5.196 4.470 0.003 0.000 0.279 71 S C -0.813 173.992 174.600 0.342 0.000 1.148 71 S CA -1.038 57.299 58.200 0.228 0.000 0.837 71 S CB 2.138 65.417 63.200 0.132 0.000 1.138 71 S HN 0.720 nan 8.310 nan 0.000 0.478 72 R N -0.109 120.544 120.500 0.256 0.000 2.771 72 R HA 0.447 4.788 4.340 0.003 0.000 0.274 72 R C -1.728 174.711 176.300 0.232 0.000 0.987 72 R CA -0.862 55.402 56.100 0.274 0.000 0.908 72 R CB 1.327 31.709 30.300 0.136 0.000 1.213 72 R HN 0.672 nan 8.270 nan 0.000 0.468 73 D N 2.591 123.148 120.400 0.262 0.000 2.371 73 D HA 0.047 4.689 4.640 0.003 0.000 0.256 73 D C -0.270 176.088 176.300 0.098 0.000 1.193 73 D CA 0.320 54.414 54.000 0.157 0.000 0.881 73 D CB 0.885 41.785 40.800 0.167 0.000 1.143 73 D HN 0.109 nan 8.370 nan 0.000 0.473 74 K N 0.544 120.982 120.400 0.065 0.000 2.484 74 K HA 0.201 4.522 4.320 0.003 0.000 0.280 74 K C 1.273 177.897 176.600 0.039 0.000 1.013 74 K CA 0.385 56.697 56.287 0.043 0.000 1.029 74 K CB 0.401 32.918 32.500 0.029 0.000 0.902 74 K HN 0.684 nan 8.250 nan 0.000 0.481 75 G N 1.767 110.587 108.800 0.033 0.000 2.155 75 G HA2 -0.279 3.683 3.960 0.003 0.000 0.257 75 G HA3 -0.279 3.683 3.960 0.003 0.000 0.257 75 G C -0.230 174.692 174.900 0.037 0.000 0.983 75 G CA 0.466 45.584 45.100 0.030 0.000 0.676 75 G HN 0.424 nan 8.290 nan 0.000 0.528 76 K N -0.201 120.232 120.400 0.054 0.000 2.281 76 K HA 0.573 4.894 4.320 0.003 0.000 0.242 76 K C 0.302 176.952 176.600 0.084 0.000 0.971 76 K CA -1.137 55.187 56.287 0.062 0.000 0.834 76 K CB 0.653 33.197 32.500 0.072 0.000 1.181 76 K HN -0.003 nan 8.250 nan 0.000 0.435 77 N N 1.184 119.942 118.700 0.097 0.000 2.802 77 N HA 0.046 4.787 4.740 0.003 0.000 0.288 77 N C -0.737 174.813 175.510 0.067 0.000 1.268 77 N CA 0.003 53.135 53.050 0.138 0.000 1.035 77 N CB -0.051 38.565 38.487 0.216 0.000 1.353 77 N HN 0.635 nan 8.380 nan 0.000 0.522 78 T N -3.289 111.283 114.554 0.030 0.000 2.950 78 T HA 0.719 5.070 4.350 0.003 0.000 0.288 78 T C -0.112 174.509 174.700 -0.133 0.000 1.035 78 T CA -0.873 61.175 62.100 -0.087 0.000 1.028 78 T CB 2.443 71.282 68.868 -0.048 0.000 1.109 78 T HN -0.119 nan 8.240 nan 0.000 0.514 79 V N 1.286 120.979 119.914 -0.368 0.000 3.098 79 V HA 0.673 4.794 4.120 0.003 0.000 0.294 79 V C -2.287 173.704 176.094 -0.171 0.000 1.351 79 V CA -0.953 61.270 62.300 -0.128 0.000 0.999 79 V CB 2.031 33.815 31.823 -0.065 0.000 1.104 79 V HN 1.035 nan 8.190 nan 0.000 0.438 80 Y N 4.710 125.258 120.300 0.415 0.000 2.562 80 Y HA 0.776 5.329 4.550 0.004 0.000 0.345 80 Y C -0.772 175.241 175.900 0.188 0.000 1.045 80 Y CA -0.900 57.394 58.100 0.324 0.000 1.028 80 Y CB 2.229 40.778 38.460 0.147 0.000 1.297 80 Y HN 0.555 nan 8.280 nan 0.000 0.463 81 L N 2.926 124.128 121.223 -0.035 0.000 2.377 81 L HA 0.497 4.839 4.340 0.003 0.000 0.270 81 L C -0.446 176.317 176.870 -0.180 0.000 0.991 81 L CA -0.509 54.157 54.840 -0.290 0.000 0.851 81 L CB 1.067 42.547 42.059 -0.966 0.000 1.218 81 L HN 0.724 nan 8.230 nan 0.000 0.420 85 S N -0.089 115.586 115.700 -0.043 0.000 3.477 85 S HA -0.219 4.253 4.470 0.003 0.000 0.371 85 S C 0.427 175.009 174.600 -0.030 0.000 0.965 85 S CA 0.210 58.390 58.200 -0.034 0.000 1.239 85 S CB -1.398 61.782 63.200 -0.033 0.000 0.918 85 S HN 0.285 nan 8.310 nan 0.000 0.498 86 L N 1.024 122.226 121.223 -0.034 0.000 2.426 86 L HA 0.235 4.577 4.340 0.003 0.000 0.271 86 L C 0.846 177.708 176.870 -0.013 0.000 1.169 86 L CA 0.401 55.224 54.840 -0.029 0.000 0.836 86 L CB 0.427 42.458 42.059 -0.047 0.000 1.112 86 L HN 0.244 nan 8.230 nan 0.000 0.465 87 K N 3.572 123.973 120.400 0.002 0.000 2.208 87 K HA 0.345 4.667 4.320 0.003 0.000 0.247 87 K C -1.895 174.716 176.600 0.018 0.000 0.953 87 K CA -1.806 54.485 56.287 0.008 0.000 0.837 87 K CB 1.510 34.017 32.500 0.011 0.000 1.131 87 K HN 0.151 nan 8.250 nan 0.000 0.431 88 P HA -0.297 nan 4.420 nan 0.000 0.218 88 P C 0.946 178.265 177.300 0.032 0.000 1.150 88 P CA 1.563 64.675 63.100 0.020 0.000 0.841 88 P CB 0.112 31.820 31.700 0.014 0.000 0.784 89 E N -0.733 119.486 120.200 0.032 0.000 2.333 89 E HA -0.186 4.166 4.350 0.003 0.000 0.198 89 E C 0.855 177.492 176.600 0.061 0.000 1.007 89 E CA 0.981 57.404 56.400 0.038 0.000 0.845 89 E CB -0.802 28.916 29.700 0.030 0.000 0.766 89 E HN 0.237 nan 8.360 nan 0.000 0.507 90 D N 1.205 121.652 120.400 0.079 0.000 2.349 90 D HA -0.004 4.638 4.640 0.003 0.000 0.224 90 D C -0.080 176.340 176.300 0.201 0.000 1.029 90 D CA 0.480 54.568 54.000 0.147 0.000 0.879 90 D CB 0.124 40.999 40.800 0.127 0.000 0.906 90 D HN 0.075 nan 8.370 nan 0.000 0.528 91 T N 1.352 115.982 114.554 0.126 0.000 2.853 91 T HA 0.459 4.811 4.350 0.003 0.000 0.298 91 T C 0.208 174.994 174.700 0.142 0.000 0.978 91 T CA -0.013 62.164 62.100 0.128 0.000 1.152 91 T CB 1.023 69.932 68.868 0.069 0.000 0.914 91 T HN 0.153 nan 8.240 nan 0.000 0.539 92 A N 3.075 126.014 122.820 0.198 0.000 2.489 92 A HA 0.571 4.893 4.320 0.003 0.000 0.293 92 A C -0.334 177.357 177.584 0.179 0.000 1.004 92 A CA -1.044 51.071 52.037 0.129 0.000 0.626 92 A CB 0.604 19.591 19.000 -0.022 0.000 1.345 92 A HN 0.552 nan 8.150 nan 0.000 0.447 93 T N 1.648 116.247 114.554 0.076 0.000 2.794 93 T HA 0.539 4.890 4.350 0.003 0.000 0.296 93 T C -1.061 173.602 174.700 -0.062 0.000 0.949 93 T CA 0.760 62.857 62.100 -0.005 0.000 1.101 93 T CB -0.217 68.593 68.868 -0.095 0.000 0.905 93 T HN 0.330 nan 8.240 nan 0.000 0.516 94 Y N 2.064 122.278 120.300 -0.143 0.000 2.360 94 Y HA 0.477 5.029 4.550 0.003 0.000 0.337 94 Y C -0.435 175.509 175.900 0.073 0.000 1.039 94 Y CA -1.168 56.978 58.100 0.078 0.000 1.109 94 Y CB 1.104 39.618 38.460 0.091 0.000 1.201 94 Y HN 0.579 nan 8.280 nan 0.000 0.458 95 Y N 1.514 122.116 120.300 0.504 0.000 2.350 95 Y HA 0.370 4.923 4.550 0.005 0.000 0.338 95 Y C -0.019 176.022 175.900 0.235 0.000 0.961 95 Y CA -0.977 57.365 58.100 0.403 0.000 1.100 95 Y CB 1.418 40.136 38.460 0.430 0.000 1.179 95 Y HN 0.658 nan 8.280 nan 0.000 0.454 96 c N 3.620 122.240 118.600 0.033 0.000 2.644 96 c HA 0.832 5.404 4.570 0.003 0.000 0.417 96 c C 0.257 174.055 174.090 -0.486 0.000 1.304 96 c CA -0.098 55.858 56.329 -0.621 0.000 2.035 96 c CB -1.418 40.717 42.510 -0.626 0.000 2.673 96 c HN 0.874 nan 8.230 nan 0.000 0.602 97 A N 4.129 126.507 122.820 -0.737 0.000 2.515 97 A HA 0.931 5.252 4.320 0.003 0.000 0.298 97 A C -0.810 176.416 177.584 -0.597 0.000 1.059 97 A CA 0.039 51.472 52.037 -1.006 0.000 0.698 97 A CB 1.387 19.244 19.000 -1.905 0.000 1.289 97 A HN 1.956 nan 8.150 nan 0.000 0.404 98 A N -0.247 122.294 122.820 -0.465 0.000 2.498 98 A HA 0.838 5.159 4.320 0.003 0.000 0.298 98 A C 0.693 177.919 177.584 -0.596 0.000 1.075 98 A CA 0.000 51.755 52.037 -0.471 0.000 0.714 98 A CB 1.097 19.564 19.000 -0.888 0.000 1.299 98 A HN 2.770 nan 8.150 nan 0.000 0.407 99 G N -0.384 108.089 108.800 -0.545 0.000 2.176 99 G HA2 0.146 4.108 3.960 0.003 0.000 0.232 99 G HA3 0.146 4.108 3.960 0.003 0.000 0.232 99 G C 0.828 175.477 174.900 -0.418 0.000 0.986 99 G CA 0.674 45.535 45.100 -0.398 0.000 0.643 99 G HN 1.921 nan 8.290 nan 0.000 0.522 100 G N -1.077 107.166 108.800 -0.927 0.000 3.039 100 G HA2 0.620 4.582 3.960 0.003 0.000 0.159 100 G HA3 0.620 4.582 3.960 0.003 0.000 0.159 100 G C -0.918 173.620 174.900 -0.604 0.000 1.284 100 G CA -0.461 43.963 45.100 -1.127 0.000 0.996 100 G HN 0.909 nan 8.290 nan 0.000 0.592 101 Y N 1.009 120.898 120.300 -0.685 0.000 2.354 101 Y HA 0.386 4.938 4.550 0.002 0.000 0.330 101 Y C 0.730 176.314 175.900 -0.527 0.000 1.011 101 Y CA -0.728 57.079 58.100 -0.489 0.000 1.099 101 Y CB 0.615 38.924 38.460 -0.251 0.000 1.179 101 Y HN 0.976 nan 8.280 nan 0.000 0.442 102 E N 2.755 121.952 120.200 -1.671 0.000 3.464 102 E HA -0.350 4.001 4.350 0.003 0.000 0.362 102 E C -0.360 176.036 176.600 -0.340 0.000 1.544 102 E CA 1.682 57.396 56.400 -1.144 0.000 1.816 102 E CB -0.820 28.251 29.700 -1.048 0.000 1.767 102 E HN 0.728 nan 8.360 nan 0.000 0.458 103 L N 0.897 121.996 121.223 -0.205 0.000 2.912 103 L HA 0.191 4.533 4.340 0.003 0.000 0.240 103 L C 0.387 177.390 176.870 0.222 0.000 1.262 103 L CA -0.083 54.724 54.840 -0.055 0.000 1.058 103 L CB -0.018 41.921 42.059 -0.200 0.000 1.383 103 L HN 0.149 nan 8.230 nan 0.000 0.512 104 R N 0.443 121.092 120.500 0.247 0.000 2.325 104 R HA 0.042 4.384 4.340 0.003 0.000 0.323 104 R C 0.734 177.256 176.300 0.369 0.000 1.177 104 R CA -0.285 55.970 56.100 0.258 0.000 1.018 104 R CB 0.348 30.755 30.300 0.178 0.000 1.070 104 R HN 0.174 nan 8.270 nan 0.000 0.495 105 D N 1.434 122.025 120.400 0.319 0.000 2.157 105 D HA -0.269 4.373 4.640 0.003 0.000 0.191 105 D C 1.263 177.680 176.300 0.195 0.000 1.004 105 D CA 1.629 55.691 54.000 0.102 0.000 0.854 105 D CB 0.087 40.871 40.800 -0.026 0.000 0.936 105 D HN 0.384 nan 8.370 nan 0.000 0.446 106 R N -0.338 120.243 120.500 0.135 0.000 2.235 106 R HA -0.011 4.331 4.340 0.003 0.000 0.213 106 R C 2.004 178.370 176.300 0.110 0.000 1.059 106 R CA 1.400 57.555 56.100 0.091 0.000 0.997 106 R CB -0.198 30.128 30.300 0.042 0.000 0.884 106 R HN 0.411 nan 8.270 nan 0.000 0.462 107 T N -2.908 111.721 114.554 0.125 0.000 3.088 107 T HA -0.012 4.339 4.350 0.003 0.000 0.259 107 T C 0.401 175.047 174.700 -0.090 0.000 1.122 107 T CA 0.244 62.349 62.100 0.008 0.000 1.095 107 T CB -0.063 68.788 68.868 -0.027 0.000 0.930 107 T HN -0.030 nan 8.240 nan 0.000 0.508 108 Y N 1.141 121.441 120.300 -0.001 0.000 2.316 108 Y HA 0.577 5.128 4.550 0.002 0.000 0.331 108 Y C 1.559 177.465 175.900 0.011 0.000 1.083 108 Y CA -0.201 57.812 58.100 -0.146 0.000 1.206 108 Y CB 1.402 39.573 38.460 -0.481 0.000 1.195 108 Y HN 0.135 nan 8.280 nan 0.000 0.497 109 G N 1.884 110.677 108.800 -0.011 0.000 2.784 109 G HA2 0.022 3.983 3.960 0.003 0.000 0.208 109 G HA3 0.022 3.983 3.960 0.003 0.000 0.208 109 G C 0.101 175.037 174.900 0.060 0.000 1.120 109 G CA -0.051 45.090 45.100 0.068 0.000 0.774 109 G HN 0.383 nan 8.290 nan 0.000 0.528 110 Q N -0.059 119.618 119.800 -0.206 0.000 2.325 110 Q HA 0.421 4.763 4.340 0.003 0.000 0.262 110 Q C -1.715 174.065 176.000 -0.367 0.000 0.968 110 Q CA -0.367 55.308 55.803 -0.214 0.000 0.877 110 Q CB 1.996 30.509 28.738 -0.376 0.000 1.253 110 Q HN 0.371 nan 8.270 nan 0.000 0.448 111 W N 0.472 121.708 121.300 -0.108 0.000 2.883 111 W HA 0.600 5.257 4.660 -0.005 0.000 0.335 111 W C 0.508 177.010 176.519 -0.028 0.000 1.083 111 W CA -0.779 56.511 57.345 -0.092 0.000 1.233 111 W CB 1.814 31.204 29.460 -0.116 0.000 1.412 111 W HN 0.691 nan 8.180 nan 0.000 0.490 112 G N 0.743 109.673 108.800 0.216 0.000 2.562 112 G HA2 0.187 4.148 3.960 0.003 0.000 0.275 112 G HA3 0.187 4.148 3.960 0.003 0.000 0.275 112 G C 0.307 175.376 174.900 0.281 0.000 1.196 112 G CA -0.412 44.796 45.100 0.180 0.000 0.908 112 G HN 0.638 nan 8.290 nan 0.000 0.524 113 Q N -0.326 119.588 119.800 0.189 0.000 2.167 113 Q HA 0.196 4.538 4.340 0.003 0.000 0.202 113 Q C 1.209 177.302 176.000 0.155 0.000 0.970 113 Q CA 0.934 56.846 55.803 0.181 0.000 0.855 113 Q CB -0.010 28.788 28.738 0.100 0.000 0.911 113 Q HN 1.032 nan 8.270 nan 0.000 0.438 114 G N 0.904 109.723 108.800 0.032 0.000 2.906 114 G HA2 -0.118 3.844 3.960 0.003 0.000 0.686 114 G HA3 -0.118 3.844 3.960 0.003 0.000 0.686 114 G C -0.471 174.354 174.900 -0.126 0.000 1.170 114 G CA -0.423 44.486 45.100 -0.318 0.000 0.775 114 G HN 0.110 nan 8.290 nan 0.000 0.630 115 T N -0.406 114.115 114.554 -0.055 0.000 2.823 115 T HA 0.629 4.981 4.350 0.003 0.000 0.279 115 T C 0.080 174.779 174.700 -0.001 0.000 0.998 115 T CA -0.738 61.360 62.100 -0.004 0.000 0.994 115 T CB 2.145 71.033 68.868 0.033 0.000 0.960 115 T HN 0.851 nan 8.240 nan 0.000 0.448 116 Q N 1.918 121.717 119.800 -0.002 0.000 2.271 116 Q HA 0.339 4.681 4.340 0.003 0.000 0.273 116 Q C -1.109 174.898 176.000 0.012 0.000 1.051 116 Q CA -0.048 55.766 55.803 0.019 0.000 0.901 116 Q CB 0.171 28.914 28.738 0.010 0.000 1.174 116 Q HN 0.652 nan 8.270 nan 0.000 0.385 117 V N 4.983 124.928 119.914 0.052 0.000 2.378 117 V HA 0.472 4.593 4.120 0.003 0.000 0.288 117 V C -0.373 175.740 176.094 0.030 0.000 1.016 117 V CA -0.624 61.658 62.300 -0.031 0.000 0.840 117 V CB 1.770 33.445 31.823 -0.246 0.000 0.994 117 V HN 0.849 nan 8.190 nan 0.000 0.431 118 T N 4.390 118.944 114.554 -0.001 0.000 2.829 118 T HA 0.656 5.008 4.350 0.003 0.000 0.280 118 T C -0.509 174.188 174.700 -0.004 0.000 0.999 118 T CA -0.490 61.618 62.100 0.013 0.000 0.983 118 T CB 1.884 70.757 68.868 0.009 0.000 0.968 118 T HN 0.309 nan 8.240 nan 0.000 0.446 119 V N 3.437 123.355 119.914 0.006 0.000 2.443 119 V HA 0.501 4.623 4.120 0.003 0.000 0.293 119 V C 0.369 176.464 176.094 0.001 0.000 1.021 119 V CA -0.847 61.451 62.300 -0.003 0.000 0.848 119 V CB 1.431 33.253 31.823 -0.001 0.000 0.998 119 V HN 1.093 nan 8.190 nan 0.000 0.424 120 S N 4.089 119.788 115.700 -0.003 0.000 2.719 120 S HA 0.858 5.329 4.470 0.003 0.000 0.285 120 S C 0.015 174.614 174.600 -0.001 0.000 1.137 120 S CA -0.608 57.592 58.200 -0.001 0.000 1.012 120 S CB 1.833 65.031 63.200 -0.003 0.000 1.134 120 S HN 0.630 nan 8.310 nan 0.000 0.544 121 S N 0.000 115.700 115.700 -0.001 0.000 2.498 121 S HA 0.000 4.472 4.470 0.003 0.000 0.327 121 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 121 S CB 0.000 63.200 63.200 0.001 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517