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 2vh5_1_L DATA FIRST_RESID 4 DATA SEQUENCE IQMTQSPSSL SASVGDRVTI TVRASQSISS YLNWYQQKPG EAPKLLIYSA DATA SEQUENCE SVLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYAQQS VMIPMTFGQG DATA SEQUENCE TKVE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.115 176.117 -0.003 0.000 1.063 4 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 4 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 5 Q N 2.613 122.420 119.800 0.012 0.000 2.267 5 Q HA 0.491 4.827 4.340 -0.006 0.000 0.255 5 Q C -1.096 174.921 176.000 0.028 0.000 0.923 5 Q CA 0.365 56.182 55.803 0.023 0.000 0.925 5 Q CB 0.999 29.755 28.738 0.030 0.000 1.195 5 Q HN 0.167 nan 8.270 nan 0.000 0.417 6 M N 3.107 122.727 119.600 0.034 0.000 2.085 6 M HA 0.328 4.805 4.480 -0.006 0.000 0.309 6 M C -1.069 175.273 176.300 0.070 0.000 0.947 6 M CA -0.332 54.991 55.300 0.039 0.000 0.918 6 M CB 1.179 33.787 32.600 0.014 0.000 1.504 6 M HN 0.449 nan 8.290 nan 0.000 0.420 7 T N 3.317 117.919 114.554 0.079 0.000 2.893 7 T HA 0.417 4.764 4.350 -0.006 0.000 0.324 7 T C 0.291 175.061 174.700 0.116 0.000 1.082 7 T CA -0.579 61.576 62.100 0.092 0.000 0.983 7 T CB 1.037 69.951 68.868 0.078 0.000 1.005 7 T HN 0.492 nan 8.240 nan 0.000 0.475 8 Q N 1.610 121.491 119.800 0.135 0.000 2.368 8 Q HA 0.585 4.922 4.340 -0.006 0.000 0.237 8 Q C -0.366 175.715 176.000 0.134 0.000 0.987 8 Q CA -0.405 55.500 55.803 0.170 0.000 0.896 8 Q CB 0.851 29.708 28.738 0.199 0.000 1.241 8 Q HN 0.511 nan 8.270 nan 0.000 0.485 9 S N 1.688 117.470 115.700 0.137 0.000 2.603 9 S HA 0.437 4.903 4.470 -0.006 0.000 0.274 9 S C -2.565 172.084 174.600 0.082 0.000 1.168 9 S CA -0.958 57.300 58.200 0.096 0.000 0.963 9 S CB 1.832 65.082 63.200 0.083 0.000 1.078 9 S HN 0.443 nan 8.310 nan 0.000 0.477 10 P HA 0.435 nan 4.420 nan 0.000 0.281 10 P C 0.423 177.761 177.300 0.063 0.000 1.281 10 P CA -0.674 62.461 63.100 0.057 0.000 0.811 10 P CB 0.706 32.432 31.700 0.042 0.000 1.154 11 S N -0.581 115.153 115.700 0.057 0.000 2.370 11 S HA -0.051 4.415 4.470 -0.006 0.000 0.226 11 S C 1.185 175.813 174.600 0.048 0.000 1.033 11 S CA 1.362 59.595 58.200 0.055 0.000 1.011 11 S CB -0.636 62.593 63.200 0.048 0.000 0.852 11 S HN 0.843 nan 8.310 nan 0.000 0.457 12 S N 0.165 115.891 115.700 0.045 0.000 2.671 12 S HA 0.726 5.193 4.470 -0.006 0.000 0.277 12 S C -1.677 172.950 174.600 0.044 0.000 1.165 12 S CA -0.872 57.356 58.200 0.046 0.000 0.822 12 S CB 1.940 65.162 63.200 0.038 0.000 1.150 12 S HN 0.475 nan 8.310 nan 0.000 0.479 13 L N 2.467 123.720 121.223 0.049 0.000 2.949 13 L HA 0.430 4.767 4.340 -0.006 0.000 0.258 13 L C -1.082 175.822 176.870 0.057 0.000 0.941 13 L CA -0.108 54.759 54.840 0.046 0.000 1.053 13 L CB 1.268 43.353 42.059 0.043 0.000 1.550 13 L HN 1.120 nan 8.230 nan 0.000 0.493 14 S N 3.670 119.390 115.700 0.033 0.000 2.475 14 S HA 0.933 5.400 4.470 -0.006 0.000 0.281 14 S C 0.033 174.658 174.600 0.042 0.000 1.198 14 S CA 0.056 58.267 58.200 0.019 0.000 1.063 14 S CB 1.781 64.966 63.200 -0.024 0.000 0.972 14 S HN 1.231 nan 8.310 nan 0.000 0.486 15 A N 2.807 125.685 122.820 0.096 0.000 2.532 15 A HA 0.856 5.173 4.320 -0.006 0.000 0.290 15 A C -0.160 177.541 177.584 0.195 0.000 1.143 15 A CA -0.925 51.188 52.037 0.127 0.000 0.728 15 A CB 1.325 20.403 19.000 0.131 0.000 1.317 15 A HN 0.767 nan 8.150 nan 0.000 0.414 16 S N -0.467 115.322 115.700 0.148 0.000 2.654 16 S HA 0.486 4.953 4.470 -0.006 0.000 0.283 16 S C 0.037 174.754 174.600 0.195 0.000 1.180 16 S CA -0.570 57.728 58.200 0.164 0.000 1.021 16 S CB 1.433 64.678 63.200 0.076 0.000 1.018 16 S HN 0.677 nan 8.310 nan 0.000 0.532 17 V N 2.242 122.285 119.914 0.214 0.000 2.557 17 V HA 0.365 4.481 4.120 -0.006 0.000 0.301 17 V C 1.432 177.540 176.094 0.023 0.000 1.026 17 V CA 1.540 63.902 62.300 0.103 0.000 1.137 17 V CB -0.257 31.631 31.823 0.108 0.000 0.917 17 V HN 1.290 nan 8.190 nan 0.000 0.484 18 G N 3.765 112.545 108.800 -0.034 0.000 2.194 18 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.236 18 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.236 18 G C -0.021 174.848 174.900 -0.051 0.000 0.987 18 G CA 0.045 45.116 45.100 -0.048 0.000 0.635 18 G HN 0.672 nan 8.290 nan 0.000 0.520 19 D N -0.020 120.357 120.400 -0.038 0.000 2.371 19 D HA 0.509 5.146 4.640 -0.006 0.000 0.242 19 D C 0.836 177.090 176.300 -0.076 0.000 1.218 19 D CA -0.031 53.947 54.000 -0.038 0.000 0.945 19 D CB 0.452 41.251 40.800 -0.002 0.000 1.137 19 D HN 0.454 nan 8.370 nan 0.000 0.464 20 R N 0.645 121.103 120.500 -0.070 0.000 2.393 20 R HA 0.552 4.889 4.340 -0.006 0.000 0.315 20 R C -1.451 174.798 176.300 -0.086 0.000 0.952 20 R CA -0.668 55.375 56.100 -0.095 0.000 0.842 20 R CB 0.716 30.965 30.300 -0.086 0.000 1.163 20 R HN 0.258 nan 8.270 nan 0.000 0.450 21 V N 0.040 119.884 119.914 -0.116 0.000 2.925 21 V HA 0.619 4.735 4.120 -0.006 0.000 0.311 21 V C -0.529 175.462 176.094 -0.170 0.000 1.104 21 V CA -0.519 61.712 62.300 -0.115 0.000 0.954 21 V CB 1.960 33.725 31.823 -0.096 0.000 1.022 21 V HN 0.897 nan 8.190 nan 0.000 0.427 22 T N 3.206 117.659 114.554 -0.169 0.000 3.850 22 T HA -0.103 4.243 4.350 -0.006 0.000 0.384 22 T C -0.579 174.059 174.700 -0.103 0.000 0.761 22 T CA 0.791 62.822 62.100 -0.116 0.000 2.067 22 T CB -1.602 67.224 68.868 -0.071 0.000 1.777 22 T HN 0.851 nan 8.240 nan 0.000 0.835 23 I N 2.159 122.638 120.570 -0.152 0.000 2.441 23 I HA 0.627 4.793 4.170 -0.006 0.000 0.295 23 I C 0.835 176.972 176.117 0.034 0.000 0.994 23 I CA -0.530 60.724 61.300 -0.076 0.000 1.144 23 I CB 2.130 40.039 38.000 -0.152 0.000 1.314 23 I HN 0.474 nan 8.210 nan 0.000 0.445 24 T N 2.665 117.320 114.554 0.167 0.000 2.924 24 T HA 0.775 5.122 4.350 -0.006 0.000 0.291 24 T C -0.932 173.972 174.700 0.340 0.000 1.045 24 T CA -0.922 61.339 62.100 0.268 0.000 1.015 24 T CB 2.153 71.117 68.868 0.159 0.000 1.103 24 T HN 0.353 nan 8.240 nan 0.000 0.496 25 V N 1.350 121.479 119.914 0.358 0.000 2.668 25 V HA 0.567 4.684 4.120 -0.006 0.000 0.304 25 V C -1.048 175.183 176.094 0.229 0.000 1.071 25 V CA -0.874 61.577 62.300 0.252 0.000 0.894 25 V CB 1.878 33.796 31.823 0.159 0.000 1.008 25 V HN 0.921 nan 8.190 nan 0.000 0.425 26 R N 4.237 124.833 120.500 0.160 0.000 2.265 26 R HA 0.674 5.010 4.340 -0.006 0.000 0.314 26 R C -0.025 176.350 176.300 0.126 0.000 1.053 26 R CA 0.027 56.212 56.100 0.140 0.000 0.931 26 R CB 1.622 31.980 30.300 0.096 0.000 1.024 26 R HN 0.861 nan 8.270 nan 0.000 0.457 27 A N 1.794 124.707 122.820 0.155 0.000 2.301 27 A HA 0.158 4.475 4.320 -0.006 0.000 0.298 27 A C 1.117 178.751 177.584 0.084 0.000 1.185 27 A CA -0.338 51.766 52.037 0.112 0.000 0.830 27 A CB 0.713 19.809 19.000 0.159 0.000 1.112 27 A HN 0.810 nan 8.150 nan 0.000 0.508 28 S N 1.872 117.606 115.700 0.056 0.000 2.607 28 S HA 0.031 4.498 4.470 -0.006 0.000 0.224 28 S C 0.501 175.126 174.600 0.042 0.000 0.969 28 S CA 0.589 58.816 58.200 0.045 0.000 0.927 28 S CB -0.352 62.869 63.200 0.035 0.000 0.772 28 S HN 0.762 nan 8.310 nan 0.000 0.533 29 Q N -0.120 119.710 119.800 0.050 0.000 2.553 29 Q HA 0.469 4.806 4.340 -0.006 0.000 0.293 29 Q C -1.229 174.816 176.000 0.075 0.000 1.038 29 Q CA -0.842 54.991 55.803 0.050 0.000 0.777 29 Q CB 1.294 30.054 28.738 0.037 0.000 1.487 29 Q HN 0.091 nan 8.270 nan 0.000 0.426 30 S N 0.752 116.496 115.700 0.074 0.000 2.516 30 S HA 0.223 4.689 4.470 -0.006 0.000 0.282 30 S C 0.716 175.394 174.600 0.129 0.000 1.286 30 S CA -0.252 58.009 58.200 0.101 0.000 1.066 30 S CB -0.163 63.082 63.200 0.074 0.000 0.884 30 S HN 0.588 nan 8.310 nan 0.000 0.491 31 I N 2.100 122.785 120.570 0.191 0.000 4.240 31 I HA 0.306 4.472 4.170 -0.006 0.000 0.331 31 I C 0.392 176.668 176.117 0.265 0.000 1.381 31 I CA -0.203 61.223 61.300 0.211 0.000 1.136 31 I CB -0.121 37.951 38.000 0.119 0.000 1.137 31 I HN 0.648 nan 8.210 nan 0.000 0.411 32 S N 0.951 116.795 115.700 0.241 0.000 3.254 32 S HA -0.278 4.189 4.470 -0.006 0.000 0.327 32 S C 0.671 175.248 174.600 -0.039 0.000 0.892 32 S CA 0.459 58.728 58.200 0.116 0.000 1.357 32 S CB -2.129 61.094 63.200 0.038 0.000 1.022 32 S HN 0.896 nan 8.310 nan 0.000 0.524 33 S N -0.371 115.432 115.700 0.172 0.000 2.298 33 S HA -0.266 4.200 4.470 -0.006 0.000 0.240 33 S C 0.343 174.873 174.600 -0.117 0.000 1.197 33 S CA 1.645 59.868 58.200 0.038 0.000 1.575 33 S CB -1.840 61.286 63.200 -0.124 0.000 2.016 33 S HN 0.982 nan 8.310 nan 0.000 0.604 34 Y N 1.507 121.819 120.300 0.020 0.000 2.734 34 Y HA 0.521 5.069 4.550 -0.004 0.000 0.353 34 Y C 0.185 175.961 175.900 -0.206 0.000 1.244 34 Y CA -0.152 57.912 58.100 -0.059 0.000 1.950 34 Y CB -0.033 38.399 38.460 -0.045 0.000 2.028 34 Y HN 0.356 nan 8.280 nan 0.000 0.421 35 L N 2.192 123.304 121.223 -0.185 0.000 2.436 35 L HA 0.569 4.906 4.340 -0.006 0.000 0.268 35 L C -1.524 175.154 176.870 -0.320 0.000 0.974 35 L CA -0.554 54.019 54.840 -0.444 0.000 0.826 35 L CB 1.393 42.820 42.059 -1.053 0.000 1.291 35 L HN 0.206 nan 8.230 nan 0.000 0.406 36 N N 3.420 121.936 118.700 -0.308 0.000 2.319 36 N HA 0.457 5.193 4.740 -0.006 0.000 0.305 36 N C -1.791 173.502 175.510 -0.360 0.000 1.103 36 N CA -0.287 52.628 53.050 -0.225 0.000 0.815 36 N CB 1.568 40.014 38.487 -0.069 0.000 1.288 36 N HN 0.520 nan 8.380 nan 0.000 0.493 37 W N 0.812 121.998 121.300 -0.189 0.000 2.520 37 W HA 0.450 5.108 4.660 -0.004 0.000 0.323 37 W C -0.603 175.712 176.519 -0.340 0.000 1.062 37 W CA -0.562 56.735 57.345 -0.080 0.000 1.215 37 W CB 0.887 30.344 29.460 -0.006 0.000 1.340 37 W HN 0.361 nan 8.180 nan 0.000 0.516 38 Y N 1.334 121.895 120.300 0.435 0.000 2.446 38 Y HA 0.324 4.873 4.550 -0.003 0.000 0.345 38 Y C 0.005 176.024 175.900 0.198 0.000 0.984 38 Y CA -1.349 56.925 58.100 0.291 0.000 1.058 38 Y CB 1.952 40.593 38.460 0.302 0.000 1.220 38 Y HN 0.304 nan 8.280 nan 0.000 0.455 39 Q N 3.145 123.011 119.800 0.111 0.000 2.316 39 Q HA 0.408 4.745 4.340 -0.006 0.000 0.264 39 Q C -1.493 174.458 176.000 -0.082 0.000 0.987 39 Q CA -0.808 54.856 55.803 -0.232 0.000 0.852 39 Q CB 1.711 30.230 28.738 -0.364 0.000 1.287 39 Q HN 0.817 nan 8.270 nan 0.000 0.448 40 Q N 3.601 123.330 119.800 -0.118 0.000 2.290 40 Q HA 0.344 4.681 4.340 -0.006 0.000 0.269 40 Q C -1.536 174.442 176.000 -0.038 0.000 1.016 40 Q CA -0.556 55.243 55.803 -0.007 0.000 0.754 40 Q CB 1.535 30.349 28.738 0.125 0.000 1.247 40 Q HN 0.533 nan 8.270 nan 0.000 0.451 41 K N 4.182 124.570 120.400 -0.019 0.000 2.143 41 K HA 0.418 4.734 4.320 -0.006 0.000 0.272 41 K C -2.338 174.274 176.600 0.020 0.000 1.001 41 K CA -1.839 54.453 56.287 0.007 0.000 0.915 41 K CB 0.802 33.313 32.500 0.019 0.000 1.047 41 K HN 0.436 nan 8.250 nan 0.000 0.458 42 P HA -0.120 nan 4.420 nan 0.000 0.262 42 P C 0.649 177.960 177.300 0.018 0.000 1.182 42 P CA 0.889 64.004 63.100 0.025 0.000 0.761 42 P CB 0.593 32.310 31.700 0.028 0.000 0.795 43 G N 2.535 111.341 108.800 0.011 0.000 2.299 43 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.237 43 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.237 43 G C -0.050 174.851 174.900 0.001 0.000 1.027 43 G CA 0.438 45.541 45.100 0.005 0.000 0.619 43 G HN 0.700 nan 8.290 nan 0.000 0.513 44 E N 0.534 120.736 120.200 0.003 0.000 2.249 44 E HA 0.833 5.180 4.350 -0.006 0.000 0.263 44 E C 0.357 176.953 176.600 -0.007 0.000 0.950 44 E CA -0.461 55.939 56.400 -0.000 0.000 0.827 44 E CB 1.452 31.155 29.700 0.006 0.000 1.220 44 E HN 1.012 nan 8.360 nan 0.000 0.411 45 A N 1.379 124.193 122.820 -0.010 0.000 2.346 45 A HA 0.436 4.752 4.320 -0.006 0.000 0.252 45 A C -2.130 175.451 177.584 -0.004 0.000 1.089 45 A CA -1.155 50.869 52.037 -0.021 0.000 0.797 45 A CB -0.559 18.429 19.000 -0.020 0.000 1.047 45 A HN 0.555 nan 8.150 nan 0.000 0.494 46 P HA 0.254 nan 4.420 nan 0.000 0.270 46 P C -0.771 176.594 177.300 0.109 0.000 1.223 46 P CA 0.066 63.198 63.100 0.053 0.000 0.785 46 P CB 0.409 32.107 31.700 -0.003 0.000 0.923 47 K N 0.966 121.465 120.400 0.165 0.000 2.443 47 K HA 0.394 4.711 4.320 -0.006 0.000 0.252 47 K C -0.968 175.740 176.600 0.181 0.000 0.933 47 K CA -1.100 55.270 56.287 0.140 0.000 0.792 47 K CB 1.828 34.355 32.500 0.046 0.000 1.185 47 K HN 0.259 nan 8.250 nan 0.000 0.425 48 L N 4.146 125.452 121.223 0.139 0.000 2.410 48 L HA 0.092 4.429 4.340 -0.006 0.000 0.273 48 L C 0.280 177.102 176.870 -0.080 0.000 1.152 48 L CA 0.589 55.374 54.840 -0.092 0.000 0.855 48 L CB 0.210 42.264 42.059 -0.009 0.000 1.129 48 L HN 0.762 nan 8.230 nan 0.000 0.463 49 L N 4.807 125.944 121.223 -0.143 0.000 2.356 49 L HA 0.333 4.669 4.340 -0.006 0.000 0.193 49 L C 0.092 176.936 176.870 -0.043 0.000 1.087 49 L CA 0.247 55.022 54.840 -0.109 0.000 0.817 49 L CB 0.219 42.181 42.059 -0.162 0.000 1.035 49 L HN 0.492 nan 8.230 nan 0.000 0.482 50 I N -0.888 119.681 120.570 -0.002 0.000 2.619 50 I HA 0.246 4.412 4.170 -0.006 0.000 0.292 50 I C -1.277 174.869 176.117 0.048 0.000 1.100 50 I CA -0.744 60.566 61.300 0.018 0.000 1.043 50 I CB 2.231 40.316 38.000 0.142 0.000 1.239 50 I HN -0.031 nan 8.210 nan 0.000 0.420 51 Y N 1.718 122.022 120.300 0.007 0.000 2.602 51 Y HA 0.659 5.205 4.550 -0.006 0.000 0.342 51 Y C 0.463 176.372 175.900 0.015 0.000 1.029 51 Y CA -1.925 56.164 58.100 -0.018 0.000 1.080 51 Y CB 1.266 39.715 38.460 -0.019 0.000 1.284 51 Y HN 0.517 nan 8.280 nan 0.000 0.485 52 S N 0.469 116.292 115.700 0.204 0.000 3.631 52 S HA -0.059 4.407 4.470 -0.006 0.000 0.366 52 S C 0.950 175.571 174.600 0.035 0.000 0.993 52 S CA 1.389 59.653 58.200 0.107 0.000 1.167 52 S CB -1.909 61.393 63.200 0.171 0.000 0.909 52 S HN 2.228 nan 8.310 nan 0.000 0.478 53 A N -0.641 122.210 122.820 0.052 0.000 1.467 53 A HA -0.350 3.967 4.320 -0.006 0.000 0.224 53 A C 1.699 179.402 177.584 0.197 0.000 0.419 53 A CA 2.385 54.532 52.037 0.184 0.000 1.100 53 A CB -2.239 16.943 19.000 0.304 0.000 1.463 53 A HN 2.115 nan 8.150 nan 0.000 0.719 54 S N -1.676 114.066 115.700 0.070 0.000 2.733 54 S HA 0.542 5.008 4.470 -0.006 0.000 0.247 54 S C 0.003 174.555 174.600 -0.080 0.000 1.043 54 S CA 0.581 58.797 58.200 0.028 0.000 1.066 54 S CB 0.470 63.687 63.200 0.029 0.000 1.045 54 S HN 1.302 nan 8.310 nan 0.000 0.586 55 V N 3.479 123.257 119.914 -0.228 0.000 2.385 55 V HA 0.409 4.526 4.120 -0.006 0.000 0.269 55 V C -0.185 175.625 176.094 -0.473 0.000 1.043 55 V CA -0.709 61.340 62.300 -0.419 0.000 0.906 55 V CB 0.564 31.961 31.823 -0.710 0.000 0.995 55 V HN 0.351 nan 8.190 nan 0.000 0.467 56 L N 4.334 125.421 121.223 -0.227 0.000 2.453 56 L HA 0.216 4.552 4.340 -0.006 0.000 0.272 56 L C 0.468 177.298 176.870 -0.067 0.000 1.182 56 L CA 0.591 55.363 54.840 -0.112 0.000 0.858 56 L CB 0.421 42.464 42.059 -0.025 0.000 1.120 56 L HN 0.761 nan 8.230 nan 0.000 0.474 57 Q N 2.100 121.920 119.800 0.032 0.000 2.364 57 Q HA 0.218 4.554 4.340 -0.006 0.000 0.267 57 Q C 0.070 176.123 176.000 0.088 0.000 0.999 57 Q CA 0.005 55.896 55.803 0.148 0.000 0.886 57 Q CB 0.768 29.585 28.738 0.133 0.000 1.243 57 Q HN 0.727 nan 8.270 nan 0.000 0.415 58 S N 2.558 118.318 115.700 0.100 0.000 2.558 58 S HA 0.391 4.858 4.470 -0.006 0.000 0.291 58 S C 1.046 175.678 174.600 0.053 0.000 1.306 58 S CA 0.064 58.305 58.200 0.067 0.000 1.056 58 S CB 0.527 63.765 63.200 0.063 0.000 0.836 58 S HN 1.372 nan 8.310 nan 0.000 0.504 59 G N 1.735 110.563 108.800 0.046 0.000 3.922 59 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.208 59 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.208 59 G C 0.109 175.042 174.900 0.054 0.000 1.491 59 G CA -0.305 44.822 45.100 0.044 0.000 1.017 59 G HN 1.648 nan 8.290 nan 0.000 0.603 60 V N 4.645 124.590 119.914 0.052 0.000 2.644 60 V HA 0.246 4.362 4.120 -0.006 0.000 0.303 60 V C -0.980 175.193 176.094 0.132 0.000 1.058 60 V CA 0.357 62.702 62.300 0.076 0.000 1.228 60 V CB 0.125 31.962 31.823 0.023 0.000 0.861 60 V HN 0.479 nan 8.190 nan 0.000 0.484 61 P HA 0.148 nan 4.420 nan 0.000 0.270 61 P C 0.916 178.287 177.300 0.118 0.000 1.223 61 P CA -0.125 63.062 63.100 0.146 0.000 0.785 61 P CB 0.443 32.225 31.700 0.136 0.000 0.923 62 S N 1.032 116.751 115.700 0.030 0.000 2.440 62 S HA -0.199 4.268 4.470 -0.006 0.000 0.238 62 S C 1.493 176.062 174.600 -0.052 0.000 1.010 62 S CA 1.174 59.371 58.200 -0.004 0.000 0.972 62 S CB -0.612 62.574 63.200 -0.023 0.000 0.774 62 S HN 0.602 nan 8.310 nan 0.000 0.501 63 R N 0.357 120.774 120.500 -0.137 0.000 2.299 63 R HA 0.153 4.490 4.340 -0.006 0.000 0.197 63 R C -0.432 175.630 176.300 -0.397 0.000 0.971 63 R CA 0.233 56.166 56.100 -0.278 0.000 1.030 63 R CB -0.353 29.726 30.300 -0.369 0.000 0.932 63 R HN 0.282 nan 8.270 nan 0.000 0.477 64 F N 2.078 121.975 119.950 -0.089 0.000 2.408 64 F HA 0.317 4.841 4.527 -0.005 0.000 0.344 64 F C 0.357 176.091 175.800 -0.110 0.000 1.112 64 F CA -0.438 57.492 58.000 -0.117 0.000 1.096 64 F CB 1.705 40.653 39.000 -0.087 0.000 1.129 64 F HN 0.072 nan 8.300 nan 0.000 0.486 65 S N 1.353 117.074 115.700 0.035 0.000 2.556 65 S HA 0.916 5.382 4.470 -0.006 0.000 0.271 65 S C -0.717 173.856 174.600 -0.044 0.000 1.135 65 S CA -0.918 57.278 58.200 -0.007 0.000 0.858 65 S CB 1.721 64.904 63.200 -0.028 0.000 1.114 65 S HN 0.899 nan 8.310 nan 0.000 0.468 66 G N 0.119 108.926 108.800 0.011 0.000 2.533 66 G HA2 0.817 4.773 3.960 -0.006 0.000 0.304 66 G HA3 0.817 4.773 3.960 -0.006 0.000 0.304 66 G C -0.771 174.203 174.900 0.123 0.000 1.263 66 G CA -0.436 44.720 45.100 0.093 0.000 0.964 66 G HN 1.746 nan 8.290 nan 0.000 0.479 67 S N -1.387 114.435 115.700 0.203 0.000 2.611 67 S HA 0.912 5.378 4.470 -0.006 0.000 0.268 67 S C -0.178 174.522 174.600 0.167 0.000 1.156 67 S CA 0.244 58.529 58.200 0.141 0.000 0.817 67 S CB 1.456 64.689 63.200 0.054 0.000 1.122 67 S HN 2.750 nan 8.310 nan 0.000 0.466 68 G N 0.195 108.997 108.800 0.004 0.000 2.570 68 G HA2 0.450 4.407 3.960 -0.006 0.000 0.686 68 G HA3 0.450 4.407 3.960 -0.006 0.000 0.686 68 G C -0.544 174.120 174.900 -0.394 0.000 1.257 68 G CA -0.054 44.880 45.100 -0.276 0.000 0.846 68 G HN 2.314 nan 8.290 nan 0.000 0.627 69 S N -0.624 114.714 115.700 -0.603 0.000 2.625 69 S HA 1.029 5.496 4.470 -0.006 0.000 0.271 69 S C 1.018 175.361 174.600 -0.429 0.000 1.161 69 S CA 0.623 58.581 58.200 -0.403 0.000 0.820 69 S CB 1.482 64.622 63.200 -0.101 0.000 1.137 69 S HN 3.033 nan 8.310 nan 0.000 0.470 70 G N 1.384 110.135 108.800 -0.082 0.000 3.031 70 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.289 70 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.289 70 G C 0.965 175.919 174.900 0.089 0.000 1.393 70 G CA 1.543 46.639 45.100 -0.007 0.000 1.010 70 G HN 2.065 nan 8.290 nan 0.000 0.579 71 T N -2.421 112.120 114.554 -0.021 0.000 3.038 71 T HA 0.351 4.698 4.350 -0.006 0.000 0.244 71 T C 0.407 175.151 174.700 0.074 0.000 1.016 71 T CA 1.206 63.361 62.100 0.092 0.000 1.098 71 T CB 0.489 69.388 68.868 0.052 0.000 0.954 71 T HN 0.464 nan 8.240 nan 0.000 0.469 72 D N 0.965 121.245 120.400 -0.200 0.000 2.193 72 D HA 0.589 5.225 4.640 -0.006 0.000 0.244 72 D C -1.379 174.663 176.300 -0.431 0.000 1.064 72 D CA -0.188 53.722 54.000 -0.150 0.000 0.845 72 D CB 1.381 42.120 40.800 -0.103 0.000 1.148 72 D HN 0.257 nan 8.370 nan 0.000 0.464 73 F N 0.032 120.054 119.950 0.120 0.000 2.591 73 F HA 0.311 4.835 4.527 -0.005 0.000 0.309 73 F C 0.136 176.128 175.800 0.319 0.000 1.098 73 F CA -0.638 57.481 58.000 0.199 0.000 0.937 73 F CB 2.313 41.419 39.000 0.176 0.000 1.250 73 F HN -0.067 nan 8.300 nan 0.000 0.447 74 T N 3.265 118.099 114.554 0.466 0.000 2.861 74 T HA 0.591 4.938 4.350 -0.006 0.000 0.287 74 T C -1.475 173.271 174.700 0.077 0.000 1.003 74 T CA -0.525 61.730 62.100 0.257 0.000 0.977 74 T CB 1.871 70.794 68.868 0.091 0.000 0.996 74 T HN 0.474 nan 8.240 nan 0.000 0.448 75 L N 3.692 124.685 121.223 -0.383 0.000 2.305 75 L HA 0.664 5.000 4.340 -0.006 0.000 0.284 75 L C -0.158 176.457 176.870 -0.426 0.000 1.013 75 L CA 0.014 54.394 54.840 -0.768 0.000 0.819 75 L CB 1.106 42.129 42.059 -1.727 0.000 1.227 75 L HN 0.805 nan 8.230 nan 0.000 0.417 76 T N 3.628 118.017 114.554 -0.275 0.000 2.855 76 T HA 0.708 5.054 4.350 -0.006 0.000 0.281 76 T C -0.171 174.398 174.700 -0.219 0.000 1.007 76 T CA -0.456 61.518 62.100 -0.209 0.000 1.009 76 T CB 1.446 70.228 68.868 -0.142 0.000 0.983 76 T HN 0.449 nan 8.240 nan 0.000 0.455 77 I N 2.435 122.851 120.570 -0.257 0.000 2.448 77 I HA 0.206 4.373 4.170 -0.006 0.000 0.281 77 I C 1.402 177.355 176.117 -0.273 0.000 1.027 77 I CA -0.863 60.221 61.300 -0.359 0.000 1.111 77 I CB 1.921 39.667 38.000 -0.423 0.000 1.236 77 I HN 0.875 nan 8.210 nan 0.000 0.452 78 S N 2.932 118.479 115.700 -0.255 0.000 2.356 78 S HA -0.079 4.388 4.470 -0.006 0.000 0.223 78 S C 0.927 175.428 174.600 -0.165 0.000 1.032 78 S CA 0.693 58.786 58.200 -0.179 0.000 1.005 78 S CB 0.020 63.126 63.200 -0.155 0.000 0.867 78 S HN 0.583 nan 8.310 nan 0.000 0.449 79 S N -0.052 115.526 115.700 -0.202 0.000 2.720 79 S HA 0.540 5.007 4.470 -0.006 0.000 0.278 79 S C -0.818 173.652 174.600 -0.216 0.000 1.172 79 S CA -0.829 57.270 58.200 -0.168 0.000 1.019 79 S CB 0.649 63.771 63.200 -0.129 0.000 1.049 79 S HN 0.427 nan 8.310 nan 0.000 0.483 80 L N 4.590 125.693 121.223 -0.200 0.000 2.490 80 L HA 0.284 4.621 4.340 -0.006 0.000 0.274 80 L C 0.670 177.395 176.870 -0.241 0.000 1.201 80 L CA 0.252 54.936 54.840 -0.259 0.000 0.869 80 L CB 0.546 42.459 42.059 -0.244 0.000 1.123 80 L HN 0.616 nan 8.230 nan 0.000 0.484 81 Q N 4.610 124.238 119.800 -0.285 0.000 2.240 81 Q HA 0.321 4.658 4.340 -0.006 0.000 0.260 81 Q C -1.659 174.170 176.000 -0.285 0.000 1.018 81 Q CA -1.751 53.930 55.803 -0.204 0.000 0.898 81 Q CB 1.292 29.949 28.738 -0.134 0.000 1.301 81 Q HN 0.358 nan 8.270 nan 0.000 0.469 82 P HA -0.176 nan 4.420 nan 0.000 0.222 82 P C 0.666 177.971 177.300 0.008 0.000 1.147 82 P CA 1.459 64.558 63.100 -0.001 0.000 0.790 82 P CB 0.321 32.066 31.700 0.075 0.000 0.780 83 E N -0.537 119.638 120.200 -0.041 0.000 2.415 83 E HA -0.036 4.311 4.350 -0.006 0.000 0.197 83 E C 0.682 177.291 176.600 0.016 0.000 1.007 83 E CA 0.078 56.498 56.400 0.032 0.000 0.890 83 E CB -0.596 29.135 29.700 0.052 0.000 0.891 83 E HN 0.050 nan 8.360 nan 0.000 0.496 84 D N 1.206 121.544 120.400 -0.103 0.000 2.384 84 D HA -0.047 4.589 4.640 -0.006 0.000 0.222 84 D C -0.215 176.120 176.300 0.059 0.000 0.976 84 D CA 0.440 54.464 54.000 0.039 0.000 0.915 84 D CB -0.435 40.343 40.800 -0.037 0.000 0.896 84 D HN 0.234 nan 8.370 nan 0.000 0.523 85 F N 0.898 120.949 119.950 0.168 0.000 2.506 85 F HA 0.327 4.850 4.527 -0.006 0.000 0.369 85 F C 1.055 176.919 175.800 0.108 0.000 1.114 85 F CA -0.422 57.662 58.000 0.140 0.000 1.121 85 F CB 0.268 39.317 39.000 0.081 0.000 1.104 85 F HN -0.153 nan 8.300 nan 0.000 0.564 86 A N 2.127 125.114 122.820 0.280 0.000 2.506 86 A HA 0.780 5.096 4.320 -0.006 0.000 0.305 86 A C -0.847 176.740 177.584 0.005 0.000 1.166 86 A CA -0.854 51.205 52.037 0.037 0.000 0.638 86 A CB 0.991 19.866 19.000 -0.207 0.000 1.336 86 A HN 0.315 nan 8.150 nan 0.000 0.493 87 T N 0.705 115.162 114.554 -0.161 0.000 2.824 87 T HA 0.636 4.983 4.350 -0.006 0.000 0.280 87 T C -1.603 172.860 174.700 -0.395 0.000 0.995 87 T CA 0.245 62.243 62.100 -0.170 0.000 1.009 87 T CB 0.507 69.282 68.868 -0.156 0.000 0.955 87 T HN 0.343 nan 8.240 nan 0.000 0.452 88 Y N 1.550 121.734 120.300 -0.192 0.000 2.328 88 Y HA 0.483 5.030 4.550 -0.006 0.000 0.336 88 Y C -0.693 175.191 175.900 -0.027 0.000 0.960 88 Y CA -1.126 56.966 58.100 -0.013 0.000 1.134 88 Y CB 1.048 39.552 38.460 0.073 0.000 1.166 88 Y HN 0.598 nan 8.280 nan 0.000 0.464 89 Y N 1.755 122.344 120.300 0.482 0.000 2.328 89 Y HA 0.668 5.215 4.550 -0.004 0.000 0.337 89 Y C 0.292 176.472 175.900 0.466 0.000 0.966 89 Y CA -1.167 57.197 58.100 0.440 0.000 1.136 89 Y CB 1.386 40.056 38.460 0.352 0.000 1.170 89 Y HN 0.711 nan 8.280 nan 0.000 0.470 90 A N 3.718 126.727 122.820 0.315 0.000 2.340 90 A HA 0.527 4.843 4.320 -0.006 0.000 0.268 90 A C -0.492 177.062 177.584 -0.051 0.000 1.100 90 A CA -0.392 51.481 52.037 -0.273 0.000 0.803 90 A CB 0.924 19.487 19.000 -0.729 0.000 1.043 90 A HN 0.732 nan 8.150 nan 0.000 0.488 91 Q N 0.507 120.177 119.800 -0.218 0.000 2.345 91 Q HA 0.294 4.630 4.340 -0.006 0.000 0.275 91 Q C -1.542 174.254 176.000 -0.341 0.000 1.063 91 Q CA -0.632 54.980 55.803 -0.318 0.000 0.819 91 Q CB 1.974 30.498 28.738 -0.356 0.000 1.356 91 Q HN 0.867 nan 8.270 nan 0.000 0.418 92 Q N 1.606 121.201 119.800 -0.342 0.000 2.282 92 Q HA 0.387 4.723 4.340 -0.006 0.000 0.260 92 Q C -0.682 175.177 176.000 -0.236 0.000 0.964 92 Q CA 0.034 55.685 55.803 -0.252 0.000 0.880 92 Q CB 1.611 30.232 28.738 -0.196 0.000 1.286 92 Q HN 0.829 nan 8.270 nan 0.000 0.445 93 S N 2.143 117.746 115.700 -0.162 0.000 2.589 93 S HA 0.006 4.472 4.470 -0.006 0.000 0.235 93 S C 1.491 175.985 174.600 -0.177 0.000 1.051 93 S CA 0.430 58.535 58.200 -0.159 0.000 0.978 93 S CB 0.165 63.303 63.200 -0.103 0.000 0.929 93 S HN 0.420 nan 8.310 nan 0.000 0.523 94 V N 1.581 121.370 119.914 -0.208 0.000 2.332 94 V HA 0.153 4.269 4.120 -0.006 0.000 0.248 94 V C 0.621 176.581 176.094 -0.223 0.000 1.055 94 V CA 1.651 63.741 62.300 -0.350 0.000 1.038 94 V CB -0.277 31.271 31.823 -0.458 0.000 0.651 94 V HN 0.562 nan 8.190 nan 0.000 0.450 95 M N -0.494 119.018 119.600 -0.147 0.000 2.644 95 M HA 0.498 4.974 4.480 -0.006 0.000 0.304 95 M C -1.347 174.898 176.300 -0.092 0.000 1.215 95 M CA -0.733 54.503 55.300 -0.106 0.000 0.871 95 M CB 2.308 34.865 32.600 -0.072 0.000 1.740 95 M HN -0.127 nan 8.290 nan 0.000 0.464 96 I N 3.336 123.863 120.570 -0.072 0.000 2.339 96 I HA 0.365 4.531 4.170 -0.006 0.000 0.290 96 I C -1.699 174.391 176.117 -0.046 0.000 0.994 96 I CA -2.122 59.141 61.300 -0.062 0.000 1.191 96 I CB 0.494 38.462 38.000 -0.054 0.000 1.343 96 I HN 0.523 nan 8.210 nan 0.000 0.458 97 P HA 0.277 nan 4.420 nan 0.000 0.271 97 P C -0.592 176.660 177.300 -0.080 0.000 1.216 97 P CA -0.545 62.526 63.100 -0.050 0.000 0.776 97 P CB 0.723 32.405 31.700 -0.030 0.000 0.881 98 M N 2.296 121.833 119.600 -0.104 0.000 2.364 98 M HA 0.087 4.563 4.480 -0.006 0.000 0.342 98 M C 0.708 176.883 176.300 -0.209 0.000 1.601 98 M CA 0.480 55.671 55.300 -0.182 0.000 1.156 98 M CB -0.109 32.367 32.600 -0.206 0.000 1.912 98 M HN 0.404 nan 8.290 nan 0.000 0.460 99 T N 0.790 115.213 114.554 -0.219 0.000 2.902 99 T HA 0.671 5.017 4.350 -0.006 0.000 0.283 99 T C -0.411 174.123 174.700 -0.276 0.000 1.009 99 T CA -0.766 61.247 62.100 -0.145 0.000 1.051 99 T CB 1.004 69.837 68.868 -0.058 0.000 0.999 99 T HN 0.280 nan 8.240 nan 0.000 0.474 100 F N 0.363 120.285 119.950 -0.048 0.000 2.450 100 F HA 0.647 5.167 4.527 -0.010 0.000 0.328 100 F C 1.373 177.198 175.800 0.042 0.000 1.068 100 F CA -0.512 57.475 58.000 -0.020 0.000 1.007 100 F CB 1.242 40.202 39.000 -0.066 0.000 1.251 100 F HN 0.950 nan 8.300 nan 0.000 0.492 101 G N 0.389 109.382 108.800 0.323 0.000 2.572 101 G HA2 0.200 4.157 3.960 -0.006 0.000 0.261 101 G HA3 0.200 4.157 3.960 -0.006 0.000 0.261 101 G C 0.496 175.596 174.900 0.334 0.000 1.197 101 G CA -0.470 44.787 45.100 0.261 0.000 0.870 101 G HN 0.659 nan 8.290 nan 0.000 0.548 102 Q N 0.150 120.088 119.800 0.231 0.000 2.364 102 Q HA 0.153 4.489 4.340 -0.006 0.000 0.207 102 Q C 0.882 177.022 176.000 0.233 0.000 0.970 102 Q CA 1.217 57.149 55.803 0.215 0.000 0.888 102 Q CB -0.523 28.296 28.738 0.135 0.000 0.951 102 Q HN 1.890 nan 8.270 nan 0.000 0.469 103 G N 0.697 109.575 108.800 0.130 0.000 2.675 103 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.686 103 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.686 103 G C -0.558 174.285 174.900 -0.094 0.000 1.215 103 G CA -0.308 44.630 45.100 -0.270 0.000 0.777 103 G HN 0.619 nan 8.290 nan 0.000 0.638 104 T N -0.761 113.743 114.554 -0.083 0.000 2.833 104 T HA 0.660 5.006 4.350 -0.006 0.000 0.297 104 T C -0.155 174.583 174.700 0.062 0.000 1.015 104 T CA -0.826 61.297 62.100 0.039 0.000 0.963 104 T CB 1.962 70.892 68.868 0.103 0.000 0.955 104 T HN 0.625 nan 8.240 nan 0.000 0.449 105 K N 3.126 123.556 120.400 0.049 0.000 2.312 105 K HA 0.341 4.657 4.320 -0.006 0.000 0.287 105 K C -0.633 176.046 176.600 0.132 0.000 1.062 105 K CA -0.471 55.861 56.287 0.076 0.000 0.934 105 K CB 0.931 33.459 32.500 0.047 0.000 1.027 105 K HN 0.560 nan 8.250 nan 0.000 0.478 106 V N 6.271 126.316 119.914 0.219 0.000 2.270 106 V HA 0.077 4.193 4.120 -0.006 0.000 0.263 106 V C 0.499 176.759 176.094 0.278 0.000 1.066 106 V CA -0.620 61.843 62.300 0.271 0.000 0.857 106 V CB 0.489 32.529 31.823 0.363 0.000 1.099 106 V HN 0.690 nan 8.190 nan 0.000 0.476 107 E N 0.000 120.267 120.200 0.112 0.000 2.725 107 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 107 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440