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 2a0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASLGDRVT MTcTASSSVS SSYLHWYQQK PGSSPKLWIY DATA SEQUENCE STSNLASGVP ARFSGSGSGT SYSLTISSME AEDAATYYcH QFHRSLTFGS DATA SEQUENCE GTKLE 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 0.000 176.010 176.000 0.017 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 2 I N 1.272 121.836 120.570 -0.010 0.000 3.205 2 I HA 0.366 4.536 4.170 -0.001 0.000 0.287 2 I C 0.019 176.143 176.117 0.012 0.000 1.266 2 I CA -0.506 60.781 61.300 -0.022 0.000 1.378 2 I CB 0.496 38.461 38.000 -0.058 0.000 1.347 2 I HN 0.018 nan 8.210 nan 0.000 0.603 3 V N 4.580 124.502 119.914 0.013 0.000 2.994 3 V HA 0.525 4.645 4.120 -0.001 0.000 0.318 3 V C 0.121 176.235 176.094 0.033 0.000 1.085 3 V CA -0.891 61.428 62.300 0.032 0.000 0.998 3 V CB 1.529 33.371 31.823 0.032 0.000 1.063 3 V HN 0.544 nan 8.190 nan 0.000 0.447 4 L N 1.493 122.745 121.223 0.049 0.000 2.354 4 L HA 0.667 5.006 4.340 -0.001 0.000 0.269 4 L C -0.298 176.608 176.870 0.059 0.000 1.005 4 L CA -0.063 54.805 54.840 0.046 0.000 0.819 4 L CB 2.289 44.371 42.059 0.040 0.000 1.311 4 L HN 0.766 nan 8.230 nan 0.000 0.423 5 T N 2.065 116.656 114.554 0.061 0.000 2.963 5 T HA 0.302 4.652 4.350 -0.001 0.000 0.328 5 T C -0.056 174.695 174.700 0.085 0.000 1.048 5 T CA -0.362 61.778 62.100 0.067 0.000 1.033 5 T CB 0.887 69.790 68.868 0.058 0.000 1.010 5 T HN 0.384 nan 8.240 nan 0.000 0.469 6 Q N 2.219 122.072 119.800 0.088 0.000 2.571 6 Q HA 0.369 4.708 4.340 -0.001 0.000 0.222 6 Q C -0.158 175.896 176.000 0.089 0.000 1.167 6 Q CA -0.275 55.598 55.803 0.116 0.000 0.966 6 Q CB 0.659 29.468 28.738 0.119 0.000 1.274 6 Q HN 0.550 nan 8.270 nan 0.000 0.552 7 S N 3.057 118.810 115.700 0.089 0.000 2.541 7 S HA 0.557 5.027 4.470 -0.001 0.000 0.283 7 S C -2.441 172.191 174.600 0.053 0.000 1.196 7 S CA -1.630 56.605 58.200 0.058 0.000 1.062 7 S CB 0.859 64.088 63.200 0.049 0.000 1.009 7 S HN 0.276 nan 8.310 nan 0.000 0.502 8 P HA 0.297 nan 4.420 nan 0.000 0.278 8 P C -0.008 177.296 177.300 0.007 0.000 1.238 8 P CA -0.351 62.755 63.100 0.011 0.000 0.794 8 P CB 0.751 32.447 31.700 -0.006 0.000 0.955 9 A N 3.428 126.252 122.820 0.007 0.000 1.978 9 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 9 A C 0.851 178.425 177.584 -0.016 0.000 1.170 9 A CA 1.655 53.692 52.037 0.000 0.000 0.636 9 A CB -0.633 18.371 19.000 0.006 0.000 0.810 9 A HN 0.471 nan 8.150 nan 0.000 0.448 10 I N -1.488 119.073 120.570 -0.016 0.000 2.802 10 I HA 0.577 4.747 4.170 -0.001 0.000 0.298 10 I C -0.420 175.681 176.117 -0.028 0.000 1.176 10 I CA -0.479 60.806 61.300 -0.024 0.000 1.025 10 I CB 1.551 39.541 38.000 -0.016 0.000 1.243 10 I HN 0.573 nan 8.210 nan 0.000 0.424 11 M N 1.994 121.570 119.600 -0.040 0.000 2.790 11 M HA 0.681 5.160 4.480 -0.001 0.000 0.272 11 M C -1.619 174.649 176.300 -0.053 0.000 1.168 11 M CA -0.440 54.834 55.300 -0.044 0.000 0.829 11 M CB 2.343 34.913 32.600 -0.050 0.000 1.675 11 M HN 0.299 nan 8.290 nan 0.000 0.505 12 S N 0.139 115.810 115.700 -0.048 0.000 2.810 12 S HA 1.090 5.560 4.470 -0.001 0.000 0.315 12 S C -0.854 173.713 174.600 -0.054 0.000 1.138 12 S CA -0.035 58.136 58.200 -0.049 0.000 0.889 12 S CB 2.033 65.213 63.200 -0.035 0.000 1.236 12 S HN 1.507 nan 8.310 nan 0.000 0.548 13 A N 0.269 123.059 122.820 -0.050 0.000 2.323 13 A HA 0.656 4.976 4.320 -0.001 0.000 0.293 13 A C -1.483 176.074 177.584 -0.045 0.000 0.991 13 A CA -0.635 51.371 52.037 -0.051 0.000 0.559 13 A CB -0.166 18.794 19.000 -0.066 0.000 1.486 13 A HN 0.765 nan 8.150 nan 0.000 0.577 14 S N -0.797 114.877 115.700 -0.043 0.000 2.547 14 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 14 S C -0.813 173.766 174.600 -0.035 0.000 1.150 14 S CA -0.648 57.531 58.200 -0.035 0.000 0.850 14 S CB 1.134 64.320 63.200 -0.025 0.000 1.118 14 S HN 1.349 nan 8.310 nan 0.000 0.461 15 L N 2.365 123.571 121.223 -0.028 0.000 3.544 15 L HA -0.064 4.275 4.340 -0.001 0.000 0.404 15 L C 1.500 178.354 176.870 -0.028 0.000 1.080 15 L CA 1.034 55.859 54.840 -0.024 0.000 0.763 15 L CB -1.366 40.685 42.059 -0.012 0.000 1.168 15 L HN 1.217 nan 8.230 nan 0.000 0.723 16 G N 1.503 110.282 108.800 -0.035 0.000 2.493 16 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.206 16 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.206 16 G C 0.122 174.994 174.900 -0.047 0.000 1.109 16 G CA -0.004 45.075 45.100 -0.036 0.000 0.689 16 G HN 0.630 nan 8.290 nan 0.000 0.516 17 D N 1.262 121.632 120.400 -0.051 0.000 2.414 17 D HA 0.266 4.906 4.640 -0.001 0.000 0.242 17 D C 0.794 177.047 176.300 -0.079 0.000 1.129 17 D CA -0.094 53.871 54.000 -0.058 0.000 0.885 17 D CB 0.925 41.692 40.800 -0.054 0.000 1.198 17 D HN 0.349 nan 8.370 nan 0.000 0.437 18 R N 2.474 122.927 120.500 -0.078 0.000 2.605 18 R HA 0.129 4.469 4.340 -0.001 0.000 0.271 18 R C -0.461 175.772 176.300 -0.110 0.000 1.418 18 R CA -0.463 55.577 56.100 -0.099 0.000 1.102 18 R CB -0.343 29.908 30.300 -0.082 0.000 1.131 18 R HN 0.179 nan 8.270 nan 0.000 0.554 19 V N 3.488 123.318 119.914 -0.140 0.000 2.901 19 V HA 0.034 4.154 4.120 -0.001 0.000 0.307 19 V C 0.550 176.556 176.094 -0.148 0.000 1.084 19 V CA 0.444 62.655 62.300 -0.149 0.000 1.184 19 V CB 1.275 32.983 31.823 -0.192 0.000 0.941 19 V HN 0.727 nan 8.190 nan 0.000 0.493 20 T N 5.633 120.112 114.554 -0.124 0.000 2.916 20 T HA 0.761 5.111 4.350 -0.001 0.000 0.305 20 T C -0.519 174.127 174.700 -0.090 0.000 1.119 20 T CA -0.616 61.421 62.100 -0.105 0.000 1.008 20 T CB 1.747 70.571 68.868 -0.072 0.000 1.129 20 T HN 0.572 nan 8.240 nan 0.000 0.480 21 M N 1.017 120.570 119.600 -0.078 0.000 2.664 21 M HA 0.701 5.180 4.480 -0.001 0.000 0.279 21 M C -1.113 175.223 176.300 0.060 0.000 1.275 21 M CA -0.864 54.427 55.300 -0.015 0.000 0.829 21 M CB 2.928 35.516 32.600 -0.020 0.000 1.727 21 M HN 0.485 nan 8.290 nan 0.000 0.459 22 T N 0.384 115.044 114.554 0.177 0.000 3.105 22 T HA 0.293 4.642 4.350 -0.001 0.000 0.321 22 T C -1.831 173.076 174.700 0.344 0.000 1.135 22 T CA -0.522 61.732 62.100 0.257 0.000 1.053 22 T CB 1.652 70.606 68.868 0.143 0.000 1.133 22 T HN 0.802 nan 8.240 nan 0.000 0.463 23 c N 4.056 122.937 118.600 0.467 0.000 2.239 23 c HA 0.624 5.193 4.570 -0.001 0.000 0.323 23 c C 0.405 174.641 174.090 0.244 0.000 1.205 23 c CA -0.124 56.381 56.329 0.293 0.000 1.584 23 c CB -1.349 41.228 42.510 0.110 0.000 2.201 23 c HN 0.927 nan 8.230 nan 0.000 0.475 24 T N 5.619 120.268 114.554 0.159 0.000 2.853 24 T HA 0.485 4.835 4.350 -0.001 0.000 0.317 24 T C 0.246 175.004 174.700 0.098 0.000 1.059 24 T CA -0.081 62.095 62.100 0.127 0.000 0.954 24 T CB 0.695 69.615 68.868 0.088 0.000 0.994 24 T HN 0.892 nan 8.240 nan 0.000 0.479 25 A N 2.594 125.484 122.820 0.116 0.000 2.409 25 A HA 0.452 4.771 4.320 -0.001 0.000 0.267 25 A C 1.538 179.152 177.584 0.049 0.000 1.127 25 A CA -0.643 51.438 52.037 0.074 0.000 0.795 25 A CB 0.104 19.157 19.000 0.089 0.000 1.061 25 A HN 0.801 nan 8.150 nan 0.000 0.502 26 S N 1.718 117.434 115.700 0.027 0.000 2.407 26 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 26 S C 1.173 175.772 174.600 -0.002 0.000 1.036 26 S CA 1.614 59.821 58.200 0.011 0.000 1.013 26 S CB -0.280 62.922 63.200 0.003 0.000 0.820 26 S HN 0.961 nan 8.310 nan 0.000 0.476 27 S N -0.184 115.508 115.700 -0.012 0.000 2.671 27 S HA 0.606 5.075 4.470 -0.001 0.000 0.299 27 S C -0.053 174.548 174.600 0.002 0.000 1.116 27 S CA -0.604 57.574 58.200 -0.035 0.000 0.912 27 S CB 1.797 64.930 63.200 -0.112 0.000 1.130 27 S HN 0.265 nan 8.310 nan 0.000 0.501 28 S N 0.183 115.887 115.700 0.006 0.000 2.589 28 S HA 0.391 4.861 4.470 -0.001 0.000 0.256 28 S C 0.205 174.887 174.600 0.136 0.000 1.383 28 S CA 0.274 58.518 58.200 0.073 0.000 0.983 28 S CB -0.169 63.074 63.200 0.072 0.000 0.908 28 S HN 0.683 nan 8.310 nan 0.000 0.572 29 V N -0.025 120.001 119.914 0.186 0.000 6.316 29 V HA 0.732 4.852 4.120 -0.001 0.000 0.299 29 V C -0.400 175.749 176.094 0.091 0.000 1.651 29 V CA -0.253 62.148 62.300 0.168 0.000 0.664 29 V CB 1.042 32.929 31.823 0.107 0.000 1.471 29 V HN 0.830 nan 8.190 nan 0.000 0.398 30 S N -0.548 115.158 115.700 0.010 0.000 2.481 30 S HA 0.240 4.710 4.470 -0.001 0.000 0.262 30 S C 0.759 175.276 174.600 -0.139 0.000 1.061 30 S CA 0.195 58.328 58.200 -0.111 0.000 1.039 30 S CB 1.034 64.060 63.200 -0.289 0.000 1.170 30 S HN 1.265 nan 8.310 nan 0.000 0.437 31 S N 3.454 119.139 115.700 -0.026 0.000 2.443 31 S HA -0.202 4.268 4.470 -0.001 0.000 0.246 31 S C 1.752 176.273 174.600 -0.131 0.000 1.058 31 S CA 2.196 60.400 58.200 0.007 0.000 1.028 31 S CB -0.726 62.492 63.200 0.029 0.000 0.821 31 S HN 0.652 nan 8.310 nan 0.000 0.484 32 S N 1.344 116.903 115.700 -0.234 0.000 2.325 32 S HA 0.058 4.527 4.470 -0.001 0.000 0.213 32 S C 1.372 175.875 174.600 -0.162 0.000 1.031 32 S CA 0.998 59.062 58.200 -0.227 0.000 0.984 32 S CB -0.811 62.158 63.200 -0.385 0.000 0.939 32 S HN 0.748 nan 8.310 nan 0.000 0.438 33 Y N 1.340 121.599 120.300 -0.067 0.000 2.715 33 Y HA 0.119 4.668 4.550 -0.000 0.000 0.332 33 Y C 0.503 176.185 175.900 -0.363 0.000 1.213 33 Y CA -0.545 57.540 58.100 -0.025 0.000 1.304 33 Y CB -0.157 38.368 38.460 0.108 0.000 1.041 33 Y HN 0.138 nan 8.280 nan 0.000 0.502 34 L N 2.197 123.093 121.223 -0.544 0.000 2.272 34 L HA 0.373 4.712 4.340 -0.001 0.000 0.289 34 L C -0.612 175.752 176.870 -0.843 0.000 1.032 34 L CA -0.048 54.390 54.840 -0.671 0.000 0.810 34 L CB 0.333 41.939 42.059 -0.756 0.000 1.205 34 L HN 0.213 nan 8.230 nan 0.000 0.422 35 H N 3.095 122.021 119.070 -0.239 0.000 2.928 35 H HA 0.335 4.890 4.556 -0.001 0.000 0.371 35 H C -1.584 173.512 175.328 -0.387 0.000 1.186 35 H CA -0.461 55.489 56.048 -0.163 0.000 1.134 35 H CB 1.593 31.311 29.762 -0.072 0.000 1.824 35 H HN 0.534 nan 8.280 nan 0.000 0.554 36 W N 1.453 122.736 121.300 -0.028 0.000 2.600 36 W HA 0.411 5.071 4.660 -0.001 0.000 0.325 36 W C -1.050 175.413 176.519 -0.093 0.000 1.034 36 W CA -0.579 56.787 57.345 0.036 0.000 1.226 36 W CB 0.840 30.371 29.460 0.118 0.000 1.379 36 W HN 0.363 nan 8.180 nan 0.000 0.466 37 Y N 1.767 122.293 120.300 0.376 0.000 2.409 37 Y HA 0.395 4.945 4.550 -0.000 0.000 0.339 37 Y C 0.221 176.238 175.900 0.194 0.000 1.033 37 Y CA -1.393 56.871 58.100 0.272 0.000 1.094 37 Y CB 1.676 40.260 38.460 0.208 0.000 1.210 37 Y HN 0.250 nan 8.280 nan 0.000 0.456 38 Q N 3.595 123.509 119.800 0.189 0.000 2.322 38 Q HA 0.316 4.655 4.340 -0.001 0.000 0.265 38 Q C -1.628 174.441 176.000 0.115 0.000 0.985 38 Q CA -0.728 54.966 55.803 -0.181 0.000 0.849 38 Q CB 2.085 30.276 28.738 -0.911 0.000 1.274 38 Q HN 0.926 nan 8.270 nan 0.000 0.449 39 Q N 3.805 123.738 119.800 0.222 0.000 2.310 39 Q HA 0.353 4.692 4.340 -0.001 0.000 0.270 39 Q C -1.310 174.809 176.000 0.199 0.000 1.025 39 Q CA -0.479 55.459 55.803 0.225 0.000 0.772 39 Q CB 1.399 30.315 28.738 0.296 0.000 1.253 39 Q HN 0.490 nan 8.270 nan 0.000 0.450 40 K N 5.631 126.116 120.400 0.143 0.000 2.268 40 K HA 0.318 4.638 4.320 -0.001 0.000 0.276 40 K C -2.313 174.350 176.600 0.104 0.000 1.080 40 K CA -1.748 54.613 56.287 0.123 0.000 0.910 40 K CB 0.935 33.500 32.500 0.109 0.000 1.163 40 K HN 0.464 nan 8.250 nan 0.000 0.465 41 P HA -0.208 nan 4.420 nan 0.000 0.259 41 P C 0.714 178.050 177.300 0.060 0.000 1.155 41 P CA 1.247 64.398 63.100 0.084 0.000 0.759 41 P CB 0.670 32.415 31.700 0.076 0.000 0.753 42 G N 2.125 110.954 108.800 0.048 0.000 2.397 42 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.211 42 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.211 42 G C 0.614 175.531 174.900 0.028 0.000 1.077 42 G CA 0.282 45.402 45.100 0.034 0.000 0.649 42 G HN 0.604 nan 8.290 nan 0.000 0.511 43 S N 0.219 115.942 115.700 0.038 0.000 2.481 43 S HA 0.692 5.161 4.470 -0.001 0.000 0.267 43 S C 0.718 175.331 174.600 0.021 0.000 1.174 43 S CA 0.426 58.645 58.200 0.032 0.000 1.027 43 S CB 0.943 64.172 63.200 0.048 0.000 1.117 43 S HN 1.602 nan 8.310 nan 0.000 0.495 44 S N 0.805 116.516 115.700 0.018 0.000 2.593 44 S HA 0.644 5.114 4.470 -0.001 0.000 0.297 44 S C -3.034 171.572 174.600 0.010 0.000 1.112 44 S CA -1.483 56.714 58.200 -0.004 0.000 1.043 44 S CB 0.633 63.824 63.200 -0.014 0.000 1.054 44 S HN 0.251 nan 8.310 nan 0.000 0.516 45 P HA 0.361 nan 4.420 nan 0.000 0.269 45 P C -0.970 176.370 177.300 0.066 0.000 1.211 45 P CA -0.163 62.930 63.100 -0.012 0.000 0.781 45 P CB 0.269 31.880 31.700 -0.148 0.000 0.877 46 K N 1.294 121.793 120.400 0.165 0.000 2.619 46 K HA 0.372 4.692 4.320 -0.001 0.000 0.251 46 K C -1.408 175.372 176.600 0.300 0.000 0.987 46 K CA -0.692 55.713 56.287 0.197 0.000 0.844 46 K CB 0.604 33.221 32.500 0.195 0.000 1.237 46 K HN 0.211 nan 8.250 nan 0.000 0.447 47 L N 4.458 125.836 121.223 0.258 0.000 2.525 47 L HA 0.094 4.434 4.340 -0.001 0.000 0.278 47 L C 0.030 176.952 176.870 0.087 0.000 1.218 47 L CA 1.162 56.073 54.840 0.118 0.000 0.878 47 L CB 0.314 42.351 42.059 -0.037 0.000 1.127 47 L HN 0.903 nan 8.230 nan 0.000 0.492 48 W N 5.439 126.657 121.300 -0.137 0.000 3.520 48 W HA 0.326 4.985 4.660 -0.001 0.000 0.223 48 W C -0.307 176.163 176.519 -0.081 0.000 1.110 48 W CA -0.028 57.221 57.345 -0.161 0.000 1.552 48 W CB 0.504 29.782 29.460 -0.304 0.000 0.775 48 W HN 0.312 nan 8.180 nan 0.000 0.794 49 I N 2.122 122.855 120.570 0.271 0.000 2.500 49 I HA 0.168 4.337 4.170 -0.001 0.000 0.286 49 I C -0.955 175.377 176.117 0.360 0.000 1.063 49 I CA -1.089 60.389 61.300 0.296 0.000 1.062 49 I CB 1.414 39.623 38.000 0.348 0.000 1.223 49 I HN -0.164 nan 8.210 nan 0.000 0.435 50 Y N 3.777 124.194 120.300 0.196 0.000 2.487 50 Y HA 0.547 5.096 4.550 -0.001 0.000 0.337 50 Y C 0.865 176.917 175.900 0.255 0.000 1.076 50 Y CA -0.783 57.549 58.100 0.388 0.000 1.115 50 Y CB 1.716 40.314 38.460 0.229 0.000 1.235 50 Y HN 0.728 nan 8.280 nan 0.000 0.468 51 S N 0.848 116.631 115.700 0.139 0.000 3.614 51 S HA -0.347 4.123 4.470 -0.001 0.000 0.360 51 S C 0.556 175.070 174.600 -0.143 0.000 1.023 51 S CA 1.072 59.214 58.200 -0.097 0.000 1.114 51 S CB -2.923 60.261 63.200 -0.027 0.000 0.907 51 S HN 1.690 nan 8.310 nan 0.000 0.470 52 T N -0.389 114.113 114.554 -0.087 0.000 12.724 52 T HA -0.362 3.988 4.350 -0.001 0.000 0.418 52 T C 1.234 175.973 174.700 0.065 0.000 1.446 52 T CA 3.229 65.367 62.100 0.063 0.000 2.382 52 T CB -2.184 66.730 68.868 0.076 0.000 2.829 52 T HN 2.036 nan 8.240 nan 0.000 0.744 53 S N 0.945 116.625 115.700 -0.033 0.000 2.559 53 S HA 0.341 4.811 4.470 -0.001 0.000 0.226 53 S C 0.143 174.683 174.600 -0.100 0.000 1.000 53 S CA -0.521 57.657 58.200 -0.036 0.000 0.948 53 S CB 0.404 63.590 63.200 -0.022 0.000 0.870 53 S HN 0.570 nan 8.310 nan 0.000 0.497 54 N N 2.236 120.784 118.700 -0.252 0.000 2.258 54 N HA 0.559 5.298 4.740 -0.001 0.000 0.299 54 N C -0.961 174.377 175.510 -0.287 0.000 1.047 54 N CA -0.632 52.230 53.050 -0.314 0.000 0.814 54 N CB 2.066 40.268 38.487 -0.475 0.000 1.413 54 N HN 0.239 nan 8.380 nan 0.000 0.478 55 L N -0.524 120.682 121.223 -0.029 0.000 2.400 55 L HA 0.883 5.223 4.340 -0.001 0.000 0.264 55 L C 0.800 177.769 176.870 0.164 0.000 1.061 55 L CA -1.167 53.715 54.840 0.071 0.000 0.799 55 L CB -0.319 41.746 42.059 0.010 0.000 1.240 55 L HN 0.510 nan 8.230 nan 0.000 0.461 56 A N 0.318 123.144 122.820 0.010 0.000 2.366 56 A HA 0.372 4.691 4.320 -0.001 0.000 0.250 56 A C 1.518 179.019 177.584 -0.137 0.000 1.099 56 A CA 0.489 52.471 52.037 -0.091 0.000 0.794 56 A CB -0.095 18.750 19.000 -0.258 0.000 1.056 56 A HN 0.940 nan 8.150 nan 0.000 0.499 57 S N 0.291 115.911 115.700 -0.134 0.000 2.356 57 S HA -0.068 4.402 4.470 -0.001 0.000 0.223 57 S C 1.538 176.047 174.600 -0.151 0.000 1.032 57 S CA 1.699 59.832 58.200 -0.112 0.000 1.005 57 S CB -0.524 62.618 63.200 -0.097 0.000 0.867 57 S HN 1.225 nan 8.310 nan 0.000 0.449 58 G N 1.204 109.872 108.800 -0.220 0.000 3.474 58 G HA2 0.427 4.386 3.960 -0.001 0.000 0.269 58 G HA3 0.427 4.386 3.960 -0.001 0.000 0.269 58 G C -0.492 174.170 174.900 -0.396 0.000 1.339 58 G CA -0.184 44.771 45.100 -0.242 0.000 1.258 58 G HN 0.331 nan 8.290 nan 0.000 0.560 59 V N 1.877 121.555 119.914 -0.393 0.000 2.495 59 V HA 0.405 4.524 4.120 -0.001 0.000 0.298 59 V C -1.895 174.138 176.094 -0.103 0.000 1.031 59 V CA -1.750 60.261 62.300 -0.482 0.000 0.871 59 V CB 2.605 33.978 31.823 -0.748 0.000 0.988 59 V HN 0.219 nan 8.190 nan 0.000 0.432 60 P HA 0.186 nan 4.420 nan 0.000 0.276 60 P C 0.529 177.986 177.300 0.261 0.000 1.235 60 P CA -0.181 63.041 63.100 0.202 0.000 0.772 60 P CB 1.512 33.389 31.700 0.294 0.000 0.871 61 A N 4.566 127.479 122.820 0.156 0.000 2.194 61 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 61 A C 2.123 179.800 177.584 0.156 0.000 1.162 61 A CA 1.576 53.695 52.037 0.137 0.000 0.674 61 A CB -0.965 18.083 19.000 0.079 0.000 0.789 61 A HN 0.721 nan 8.150 nan 0.000 0.470 62 R N -1.768 118.833 120.500 0.169 0.000 2.249 62 R HA -0.034 4.305 4.340 -0.001 0.000 0.230 62 R C -0.111 176.180 176.300 -0.015 0.000 1.121 62 R CA 0.663 56.793 56.100 0.050 0.000 0.997 62 R CB -0.501 29.792 30.300 -0.012 0.000 0.867 62 R HN 0.330 nan 8.270 nan 0.000 0.465 63 F N 1.360 121.376 119.950 0.110 0.000 2.380 63 F HA 0.307 4.834 4.527 -0.001 0.000 0.325 63 F C 0.519 176.348 175.800 0.048 0.000 1.136 63 F CA 0.104 58.168 58.000 0.105 0.000 1.171 63 F CB 1.549 40.684 39.000 0.226 0.000 1.230 63 F HN 0.143 nan 8.300 nan 0.000 0.554 64 S N 0.035 115.855 115.700 0.201 0.000 2.548 64 S HA 0.709 5.178 4.470 -0.001 0.000 0.278 64 S C -0.914 173.704 174.600 0.029 0.000 1.150 64 S CA -0.877 57.376 58.200 0.089 0.000 0.907 64 S CB 1.139 64.358 63.200 0.032 0.000 1.108 64 S HN 0.994 nan 8.310 nan 0.000 0.459 65 G N 0.217 109.032 108.800 0.024 0.000 2.461 65 G HA2 0.652 4.612 3.960 -0.001 0.000 0.323 65 G HA3 0.652 4.612 3.960 -0.001 0.000 0.323 65 G C -1.030 173.909 174.900 0.065 0.000 1.229 65 G CA -0.740 44.363 45.100 0.006 0.000 0.941 65 G HN 1.041 nan 8.290 nan 0.000 0.477 66 S N 0.565 116.319 115.700 0.090 0.000 2.733 66 S HA 0.850 5.319 4.470 -0.001 0.000 0.294 66 S C -0.034 174.646 174.600 0.133 0.000 1.149 66 S CA 0.068 58.320 58.200 0.087 0.000 1.034 66 S CB 0.965 64.182 63.200 0.028 0.000 1.015 66 S HN 1.614 nan 8.310 nan 0.000 0.486 67 G N 1.741 110.604 108.800 0.104 0.000 2.576 67 G HA2 0.722 4.682 3.960 -0.001 0.000 0.290 67 G HA3 0.722 4.682 3.960 -0.001 0.000 0.290 67 G C -1.220 173.486 174.900 -0.323 0.000 1.442 67 G CA -0.113 44.901 45.100 -0.144 0.000 0.792 67 G HN 1.703 nan 8.290 nan 0.000 0.491 68 S N -1.509 113.675 115.700 -0.861 0.000 2.714 68 S HA 0.644 5.113 4.470 -0.001 0.000 0.297 68 S C 0.751 175.094 174.600 -0.429 0.000 0.993 68 S CA 0.426 58.375 58.200 -0.418 0.000 0.844 68 S CB 1.016 64.112 63.200 -0.174 0.000 1.043 68 S HN 2.824 nan 8.310 nan 0.000 0.457 69 G N 2.673 111.387 108.800 -0.143 0.000 3.099 69 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.331 69 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.331 69 G C 1.070 175.966 174.900 -0.008 0.000 1.216 69 G CA 1.832 46.901 45.100 -0.052 0.000 0.977 69 G HN 2.361 nan 8.290 nan 0.000 0.600 70 T N -2.805 111.701 114.554 -0.080 0.000 3.001 70 T HA 0.605 4.955 4.350 -0.001 0.000 0.251 70 T C 0.762 175.464 174.700 0.005 0.000 1.040 70 T CA 1.399 63.506 62.100 0.011 0.000 0.985 70 T CB 0.628 69.499 68.868 0.004 0.000 1.011 70 T HN 1.426 nan 8.240 nan 0.000 0.509 71 S N 0.101 115.655 115.700 -0.243 0.000 2.549 71 S HA 0.742 5.212 4.470 -0.001 0.000 0.280 71 S C -2.161 172.168 174.600 -0.450 0.000 1.109 71 S CA -0.715 57.401 58.200 -0.140 0.000 0.905 71 S CB 1.078 64.246 63.200 -0.053 0.000 1.081 71 S HN 0.340 nan 8.310 nan 0.000 0.477 72 Y N 0.773 121.174 120.300 0.168 0.000 2.544 72 Y HA 0.610 5.159 4.550 -0.001 0.000 0.342 72 Y C 0.187 176.323 175.900 0.393 0.000 1.062 72 Y CA -0.865 57.397 58.100 0.270 0.000 1.023 72 Y CB 1.862 40.520 38.460 0.330 0.000 1.308 72 Y HN 0.712 nan 8.280 nan 0.000 0.457 73 S N 0.868 116.803 115.700 0.391 0.000 2.671 73 S HA 0.699 5.168 4.470 -0.001 0.000 0.299 73 S C -0.829 173.558 174.600 -0.355 0.000 1.116 73 S CA -0.835 57.422 58.200 0.095 0.000 0.912 73 S CB 1.872 65.085 63.200 0.022 0.000 1.130 73 S HN 0.866 nan 8.310 nan 0.000 0.501 74 L N 1.017 121.881 121.223 -0.599 0.000 3.122 74 L HA 0.333 4.672 4.340 -0.001 0.000 0.274 74 L C -0.109 176.620 176.870 -0.235 0.000 1.222 74 L CA -0.209 54.202 54.840 -0.714 0.000 1.028 74 L CB -0.206 41.267 42.059 -0.978 0.000 1.386 74 L HN 0.913 nan 8.230 nan 0.000 0.578 75 T N 1.115 115.563 114.554 -0.177 0.000 2.770 75 T HA -0.127 4.223 4.350 -0.001 0.000 0.287 75 T C 0.596 175.200 174.700 -0.159 0.000 1.025 75 T CA 1.127 63.147 62.100 -0.133 0.000 1.143 75 T CB 0.521 69.334 68.868 -0.093 0.000 1.077 75 T HN 0.251 nan 8.240 nan 0.000 0.476 76 I N 0.426 120.859 120.570 -0.227 0.000 4.565 76 I HA 0.416 4.586 4.170 -0.001 0.000 0.195 76 I C 1.241 177.220 176.117 -0.229 0.000 0.882 76 I CA -0.516 60.566 61.300 -0.364 0.000 1.698 76 I CB 1.019 38.697 38.000 -0.536 0.000 1.208 76 I HN 0.754 nan 8.210 nan 0.000 0.380 77 S N -0.995 114.570 115.700 -0.225 0.000 2.302 77 S HA 0.155 4.625 4.470 -0.001 0.000 0.258 77 S C -0.003 174.524 174.600 -0.121 0.000 0.957 77 S CA 0.284 58.401 58.200 -0.138 0.000 1.330 77 S CB 0.190 63.326 63.200 -0.107 0.000 0.982 77 S HN 0.736 nan 8.310 nan 0.000 0.459 78 S N 0.958 116.570 115.700 -0.146 0.000 2.535 78 S HA 0.706 5.176 4.470 -0.001 0.000 0.272 78 S C -0.784 173.748 174.600 -0.113 0.000 1.149 78 S CA -0.747 57.391 58.200 -0.103 0.000 0.888 78 S CB 1.594 64.756 63.200 -0.064 0.000 1.110 78 S HN 0.528 nan 8.310 nan 0.000 0.463 79 M N 1.527 121.078 119.600 -0.082 0.000 2.336 79 M HA 0.630 5.110 4.480 -0.001 0.000 0.256 79 M C -0.563 175.729 176.300 -0.014 0.000 1.176 79 M CA -0.143 55.120 55.300 -0.061 0.000 0.948 79 M CB 1.164 33.724 32.600 -0.065 0.000 1.393 79 M HN 0.912 nan 8.290 nan 0.000 0.528 80 E N -0.642 119.566 120.200 0.014 0.000 2.151 80 E HA 0.422 4.772 4.350 -0.001 0.000 0.197 80 E C -0.446 176.176 176.600 0.036 0.000 1.085 80 E CA -0.114 56.308 56.400 0.037 0.000 0.873 80 E CB 0.791 30.536 29.700 0.074 0.000 2.021 80 E HN 0.675 nan 8.360 nan 0.000 0.468 81 A N 0.229 123.080 122.820 0.050 0.000 2.252 81 A HA 0.015 4.334 4.320 -0.001 0.000 0.213 81 A C 1.500 179.123 177.584 0.065 0.000 1.188 81 A CA 0.931 52.996 52.037 0.047 0.000 0.863 81 A CB -0.207 18.818 19.000 0.043 0.000 0.893 81 A HN 0.492 nan 8.150 nan 0.000 0.495 82 E N 0.339 120.594 120.200 0.091 0.000 2.057 82 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 82 E C 0.680 177.360 176.600 0.133 0.000 0.969 82 E CA 1.040 57.514 56.400 0.124 0.000 0.812 82 E CB -0.686 29.113 29.700 0.166 0.000 0.777 82 E HN 0.286 nan 8.360 nan 0.000 0.455 83 D N 2.070 122.557 120.400 0.145 0.000 2.362 83 D HA -0.104 4.535 4.640 -0.001 0.000 0.215 83 D C 0.473 176.828 176.300 0.092 0.000 0.978 83 D CA 1.253 55.350 54.000 0.161 0.000 0.921 83 D CB -0.245 40.627 40.800 0.119 0.000 0.895 83 D HN 0.365 nan 8.370 nan 0.000 0.494 84 A N 0.187 123.044 122.820 0.062 0.000 2.993 84 A HA 0.465 4.785 4.320 -0.001 0.000 0.281 84 A C 0.277 177.911 177.584 0.083 0.000 1.847 84 A CA 0.391 52.448 52.037 0.033 0.000 1.470 84 A CB -0.773 18.246 19.000 0.031 0.000 1.028 84 A HN 0.182 nan 8.150 nan 0.000 0.604 85 A N 1.082 123.984 122.820 0.136 0.000 2.556 85 A HA 0.745 5.064 4.320 -0.001 0.000 0.294 85 A C 0.022 177.783 177.584 0.295 0.000 1.091 85 A CA -0.536 51.645 52.037 0.241 0.000 0.704 85 A CB 0.755 19.930 19.000 0.293 0.000 1.300 85 A HN 0.418 nan 8.150 nan 0.000 0.406 86 T N 2.400 117.115 114.554 0.269 0.000 2.776 86 T HA 0.382 4.731 4.350 -0.001 0.000 0.292 86 T C -0.983 173.918 174.700 0.335 0.000 0.921 86 T CA 0.572 62.779 62.100 0.178 0.000 1.038 86 T CB -0.802 68.117 68.868 0.086 0.000 0.910 86 T HN 0.303 nan 8.240 nan 0.000 0.536 87 Y N 2.909 123.198 120.300 -0.017 0.000 2.336 87 Y HA 0.371 4.921 4.550 -0.001 0.000 0.335 87 Y C 0.201 176.199 175.900 0.164 0.000 1.046 87 Y CA -1.783 56.407 58.100 0.150 0.000 1.198 87 Y CB 0.094 38.630 38.460 0.125 0.000 1.182 87 Y HN 0.546 nan 8.280 nan 0.000 0.502 88 Y N 1.344 121.910 120.300 0.443 0.000 2.528 88 Y HA 0.588 5.138 4.550 -0.001 0.000 0.335 88 Y C -0.046 176.054 175.900 0.334 0.000 1.093 88 Y CA -1.122 57.210 58.100 0.387 0.000 1.134 88 Y CB 1.685 40.379 38.460 0.390 0.000 1.253 88 Y HN 0.636 nan 8.280 nan 0.000 0.478 89 c N 1.480 120.205 118.600 0.209 0.000 2.432 89 c HA 0.595 5.165 4.570 -0.001 0.000 0.334 89 c C -0.894 173.059 174.090 -0.229 0.000 1.155 89 c CA -0.580 55.556 56.329 -0.321 0.000 1.335 89 c CB -0.212 41.652 42.510 -1.076 0.000 1.964 89 c HN 0.965 nan 8.230 nan 0.000 0.444 90 H N 2.602 121.415 119.070 -0.428 0.000 2.616 90 H HA 0.868 5.423 4.556 -0.001 0.000 0.353 90 H C -0.861 174.275 175.328 -0.320 0.000 1.170 90 H CA -0.235 55.460 56.048 -0.589 0.000 1.212 90 H CB 2.072 30.940 29.762 -1.490 0.000 1.653 90 H HN 0.864 nan 8.280 nan 0.000 0.537 91 Q N 1.725 121.146 119.800 -0.632 0.000 2.528 91 Q HA 0.503 4.842 4.340 -0.001 0.000 0.289 91 Q C -1.987 173.879 176.000 -0.223 0.000 1.091 91 Q CA -1.132 54.388 55.803 -0.472 0.000 0.797 91 Q CB 2.111 30.701 28.738 -0.247 0.000 1.466 91 Q HN 0.512 nan 8.270 nan 0.000 0.436 92 F N 2.000 121.833 119.950 -0.194 0.000 2.949 92 F HA 0.415 4.941 4.527 -0.001 0.000 0.376 92 F C -1.019 174.813 175.800 0.053 0.000 1.205 92 F CA -0.533 57.411 58.000 -0.093 0.000 1.155 92 F CB 0.924 39.794 39.000 -0.217 0.000 1.495 92 F HN 0.875 nan 8.300 nan 0.000 0.551 93 H N 4.600 123.458 119.070 -0.355 0.000 2.429 93 H HA 0.390 4.945 4.556 -0.001 0.000 0.303 93 H C 1.412 176.468 175.328 -0.453 0.000 1.201 93 H CA 0.884 56.705 56.048 -0.379 0.000 1.776 93 H CB 0.648 30.318 29.762 -0.153 0.000 1.505 93 H HN 0.496 nan 8.280 nan 0.000 0.631 94 R N 0.373 120.960 120.500 0.145 0.000 2.052 94 R HA 0.083 4.422 4.340 -0.001 0.000 0.226 94 R C 0.868 177.233 176.300 0.107 0.000 1.145 94 R CA 0.851 57.011 56.100 0.100 0.000 0.952 94 R CB -0.011 30.354 30.300 0.109 0.000 0.847 94 R HN 0.209 nan 8.270 nan 0.000 0.431 95 S N -0.650 115.159 115.700 0.182 0.000 3.137 95 S HA 0.482 4.951 4.470 -0.001 0.000 0.292 95 S C -0.803 174.035 174.600 0.396 0.000 1.041 95 S CA -0.726 57.654 58.200 0.299 0.000 0.956 95 S CB 0.957 64.261 63.200 0.174 0.000 1.360 95 S HN -0.035 nan 8.310 nan 0.000 0.690 96 L N 2.310 123.698 121.223 0.275 0.000 2.325 96 L HA 0.721 5.061 4.340 -0.001 0.000 0.278 96 L C 0.060 177.078 176.870 0.247 0.000 1.023 96 L CA -0.128 54.873 54.840 0.267 0.000 0.811 96 L CB 1.064 43.254 42.059 0.218 0.000 1.249 96 L HN 1.016 nan 8.230 nan 0.000 0.431 97 T N -1.381 113.333 114.554 0.266 0.000 2.792 97 T HA 0.728 5.078 4.350 -0.001 0.000 0.303 97 T C -0.856 174.049 174.700 0.342 0.000 1.310 97 T CA -0.569 61.703 62.100 0.287 0.000 1.007 97 T CB 2.034 70.994 68.868 0.153 0.000 1.335 97 T HN 0.117 nan 8.240 nan 0.000 0.504 98 F N -0.725 119.291 119.950 0.110 0.000 2.764 98 F HA 0.853 5.380 4.527 -0.000 0.000 0.347 98 F C 0.842 176.720 175.800 0.129 0.000 1.151 98 F CA -0.475 57.608 58.000 0.139 0.000 1.021 98 F CB 1.832 40.888 39.000 0.094 0.000 1.438 98 F HN 1.095 nan 8.300 nan 0.000 0.516 99 G N -0.637 108.383 108.800 0.366 0.000 2.537 99 G HA2 0.434 4.394 3.960 -0.001 0.000 0.323 99 G HA3 0.434 4.394 3.960 -0.001 0.000 0.323 99 G C 0.268 175.313 174.900 0.242 0.000 1.207 99 G CA -0.085 45.155 45.100 0.234 0.000 0.976 99 G HN 0.703 nan 8.290 nan 0.000 0.487 100 S N -1.030 114.749 115.700 0.131 0.000 2.442 100 S HA 0.286 4.756 4.470 -0.001 0.000 0.236 100 S C 1.368 175.953 174.600 -0.025 0.000 1.007 100 S CA 0.826 59.074 58.200 0.079 0.000 0.965 100 S CB -0.507 62.725 63.200 0.054 0.000 0.773 100 S HN 2.480 nan 8.310 nan 0.000 0.504 101 G N 0.600 109.347 108.800 -0.088 0.000 3.439 101 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.684 101 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.684 101 G C -0.331 174.482 174.900 -0.145 0.000 1.005 101 G CA -0.417 44.474 45.100 -0.348 0.000 0.837 101 G HN 0.347 nan 8.290 nan 0.000 0.470 102 T N 3.500 118.037 114.554 -0.027 0.000 4.219 102 T HA 0.180 4.530 4.350 -0.001 0.000 0.263 102 T C 1.085 175.746 174.700 -0.064 0.000 1.217 102 T CA 0.431 62.530 62.100 -0.002 0.000 1.145 102 T CB 0.030 68.939 68.868 0.068 0.000 1.298 102 T HN 0.697 nan 8.240 nan 0.000 0.999 103 K N 2.550 122.903 120.400 -0.078 0.000 2.511 103 K HA 0.103 4.422 4.320 -0.001 0.000 0.280 103 K C -0.260 176.287 176.600 -0.089 0.000 1.008 103 K CA -0.342 55.902 56.287 -0.072 0.000 1.050 103 K CB 0.226 32.697 32.500 -0.048 0.000 0.889 103 K HN 0.249 nan 8.250 nan 0.000 0.484 104 L N 4.056 125.215 121.223 -0.107 0.000 2.325 104 L HA 0.359 4.698 4.340 -0.001 0.000 0.278 104 L C -0.433 176.396 176.870 -0.068 0.000 1.023 104 L CA 0.082 54.843 54.840 -0.132 0.000 0.811 104 L CB 1.474 43.394 42.059 -0.232 0.000 1.249 104 L HN 0.731 nan 8.230 nan 0.000 0.431 105 E N 0.000 120.164 120.200 -0.059 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 105 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 105 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440