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 3byt_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.078 52.037 0.068 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 A N -0.174 122.694 122.820 0.080 0.000 1.865 3 A HA 0.274 4.588 4.320 -0.009 0.000 0.217 3 A C 1.000 178.603 177.584 0.032 0.000 1.191 3 A CA 2.167 54.233 52.037 0.048 0.000 0.623 3 A CB -0.090 18.970 19.000 0.100 0.000 0.826 3 A HN 1.213 nan 8.150 nan 0.000 0.444 4 V N 0.309 120.269 119.914 0.076 0.000 2.495 4 V HA 0.417 4.532 4.120 -0.009 0.000 0.298 4 V C -0.612 175.529 176.094 0.078 0.000 1.031 4 V CA -0.439 61.899 62.300 0.062 0.000 0.871 4 V CB 1.798 33.663 31.823 0.071 0.000 0.988 4 V HN 0.304 nan 8.190 nan 0.000 0.432 5 T N 5.546 120.136 114.554 0.061 0.000 2.770 5 T HA 0.371 4.716 4.350 -0.009 0.000 0.297 5 T C -0.282 174.470 174.700 0.086 0.000 0.997 5 T CA -0.437 61.706 62.100 0.072 0.000 0.949 5 T CB 0.702 69.604 68.868 0.056 0.000 0.941 5 T HN 0.638 nan 8.240 nan 0.000 0.457 6 Q N 1.906 121.772 119.800 0.109 0.000 2.293 6 Q HA 0.563 4.898 4.340 -0.009 0.000 0.251 6 Q C -0.526 175.548 176.000 0.125 0.000 0.930 6 Q CA -0.376 55.517 55.803 0.150 0.000 0.893 6 Q CB 1.185 30.032 28.738 0.181 0.000 1.215 6 Q HN 0.497 nan 8.270 nan 0.000 0.425 7 S N 2.754 118.539 115.700 0.142 0.000 2.689 7 S HA 0.379 4.844 4.470 -0.009 0.000 0.274 7 S C -2.460 172.176 174.600 0.060 0.000 1.176 7 S CA -0.913 57.339 58.200 0.086 0.000 1.014 7 S CB 1.679 64.920 63.200 0.068 0.000 1.071 7 S HN 0.464 nan 8.310 nan 0.000 0.478 8 P HA 0.345 nan 4.420 nan 0.000 0.275 8 P C 0.277 177.598 177.300 0.034 0.000 1.266 8 P CA -0.502 62.612 63.100 0.024 0.000 0.793 8 P CB 0.769 32.471 31.700 0.003 0.000 1.074 9 R N -0.411 120.106 120.500 0.029 0.000 2.100 9 R HA 0.169 4.504 4.340 -0.009 0.000 0.220 9 R C 0.986 177.296 176.300 0.016 0.000 1.091 9 R CA 0.895 57.011 56.100 0.027 0.000 0.986 9 R CB -0.805 29.512 30.300 0.029 0.000 0.888 9 R HN 0.536 nan 8.270 nan 0.000 0.444 10 N N 0.541 119.248 118.700 0.012 0.000 2.312 10 N HA 0.278 5.013 4.740 -0.009 0.000 0.296 10 N C -1.417 174.093 175.510 -0.000 0.000 1.193 10 N CA -0.382 52.673 53.050 0.008 0.000 0.773 10 N CB 2.589 41.083 38.487 0.011 0.000 1.435 10 N HN -0.129 nan 8.380 nan 0.000 0.484 11 K N 1.345 121.743 120.400 -0.003 0.000 2.584 11 K HA 0.200 4.515 4.320 -0.009 0.000 0.260 11 K C -1.995 174.596 176.600 -0.014 0.000 0.949 11 K CA -0.473 55.804 56.287 -0.016 0.000 0.888 11 K CB 1.106 33.584 32.500 -0.037 0.000 1.330 11 K HN 0.184 nan 8.250 nan 0.000 0.432 12 V N 2.816 122.722 119.914 -0.014 0.000 2.435 12 V HA 0.774 4.889 4.120 -0.009 0.000 0.290 12 V C 0.052 176.133 176.094 -0.022 0.000 1.030 12 V CA -0.522 61.770 62.300 -0.012 0.000 0.881 12 V CB 1.128 32.947 31.823 -0.005 0.000 0.983 12 V HN 0.874 nan 8.190 nan 0.000 0.445 13 A N 4.305 127.110 122.820 -0.026 0.000 2.387 13 A HA 0.952 5.266 4.320 -0.009 0.000 0.298 13 A C -0.927 176.641 177.584 -0.027 0.000 1.165 13 A CA -0.680 51.336 52.037 -0.035 0.000 0.814 13 A CB 1.968 20.935 19.000 -0.055 0.000 1.357 13 A HN 0.650 nan 8.150 nan 0.000 0.443 14 V N 0.851 120.746 119.914 -0.031 0.000 2.409 14 V HA 0.322 4.436 4.120 -0.009 0.000 0.291 14 V C 0.321 176.397 176.094 -0.030 0.000 1.020 14 V CA -0.559 61.726 62.300 -0.026 0.000 0.848 14 V CB 1.174 32.983 31.823 -0.024 0.000 0.990 14 V HN 0.930 nan 8.190 nan 0.000 0.430 15 T N 4.552 119.091 114.554 -0.026 0.000 2.591 15 T HA 0.252 4.597 4.350 -0.009 0.000 0.245 15 T C 1.222 175.903 174.700 -0.032 0.000 1.031 15 T CA 1.913 63.996 62.100 -0.029 0.000 1.187 15 T CB -0.313 68.541 68.868 -0.022 0.000 1.014 15 T HN 1.509 nan 8.240 nan 0.000 0.488 16 G N 3.185 111.961 108.800 -0.041 0.000 2.229 16 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.189 16 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.189 16 G C -0.086 174.787 174.900 -0.045 0.000 1.000 16 G CA 0.026 45.102 45.100 -0.040 0.000 0.663 16 G HN 0.891 nan 8.290 nan 0.000 0.493 17 E N 0.721 120.891 120.200 -0.049 0.000 2.227 17 E HA 0.669 5.014 4.350 -0.009 0.000 0.268 17 E C -0.108 176.454 176.600 -0.064 0.000 0.990 17 E CA -1.048 55.322 56.400 -0.050 0.000 0.856 17 E CB 1.409 31.082 29.700 -0.045 0.000 1.159 17 E HN 0.098 nan 8.360 nan 0.000 0.401 18 K N 2.213 122.575 120.400 -0.063 0.000 2.297 18 K HA 0.196 4.511 4.320 -0.009 0.000 0.286 18 K C -1.043 175.505 176.600 -0.087 0.000 1.053 18 K CA -0.469 55.773 56.287 -0.076 0.000 0.940 18 K CB 0.909 33.370 32.500 -0.065 0.000 1.019 18 K HN 0.460 nan 8.250 nan 0.000 0.475 19 V N 2.957 122.803 119.914 -0.112 0.000 2.630 19 V HA 0.358 4.473 4.120 -0.009 0.000 0.305 19 V C -0.207 175.794 176.094 -0.156 0.000 1.046 19 V CA -0.728 61.492 62.300 -0.133 0.000 0.934 19 V CB 1.894 33.620 31.823 -0.161 0.000 1.003 19 V HN 0.808 nan 8.190 nan 0.000 0.451 20 T N 4.942 119.407 114.554 -0.149 0.000 3.038 20 T HA 0.490 4.835 4.350 -0.009 0.000 0.344 20 T C -0.518 174.090 174.700 -0.155 0.000 1.054 20 T CA -0.331 61.679 62.100 -0.151 0.000 1.092 20 T CB 0.270 69.082 68.868 -0.092 0.000 1.031 20 T HN 0.407 nan 8.240 nan 0.000 0.482 21 L N 2.080 123.149 121.223 -0.256 0.000 2.313 21 L HA 0.496 4.831 4.340 -0.009 0.000 0.282 21 L C 0.757 177.638 176.870 0.019 0.000 1.092 21 L CA -0.501 54.223 54.840 -0.195 0.000 0.831 21 L CB 0.485 42.282 42.059 -0.436 0.000 1.159 21 L HN 0.440 nan 8.230 nan 0.000 0.442 22 S N 1.506 117.293 115.700 0.145 0.000 2.632 22 S HA 0.455 4.920 4.470 -0.009 0.000 0.271 22 S C -0.449 174.371 174.600 0.367 0.000 1.260 22 S CA -0.576 57.763 58.200 0.230 0.000 1.010 22 S CB 1.573 64.850 63.200 0.128 0.000 0.965 22 S HN 0.770 nan 8.310 nan 0.000 0.534 23 c N 2.879 121.642 118.600 0.272 0.000 2.620 23 c HA 0.574 5.139 4.570 -0.009 0.000 0.356 23 c C -1.104 173.027 174.090 0.069 0.000 1.082 23 c CA -0.479 55.913 56.329 0.106 0.000 1.293 23 c CB 0.152 42.542 42.510 -0.199 0.000 1.836 23 c HN 0.855 nan 8.230 nan 0.000 0.453 24 Q N 3.088 122.920 119.800 0.054 0.000 2.235 24 Q HA 0.663 4.998 4.340 -0.009 0.000 0.256 24 Q C -0.591 175.421 176.000 0.019 0.000 0.951 24 Q CA 0.144 55.970 55.803 0.039 0.000 0.890 24 Q CB 1.798 30.559 28.738 0.038 0.000 1.279 24 Q HN 0.866 nan 8.270 nan 0.000 0.444 25 Q N -0.565 119.239 119.800 0.007 0.000 2.397 25 Q HA 0.756 5.090 4.340 -0.009 0.000 0.275 25 Q C -0.890 175.091 176.000 -0.031 0.000 1.090 25 Q CA -0.926 54.872 55.803 -0.009 0.000 0.809 25 Q CB 1.586 30.323 28.738 -0.002 0.000 1.362 25 Q HN 0.475 nan 8.270 nan 0.000 0.431 26 T N 1.019 115.543 114.554 -0.051 0.000 2.788 26 T HA 0.256 4.601 4.350 -0.009 0.000 0.280 26 T C -0.134 174.475 174.700 -0.153 0.000 0.984 26 T CA -0.229 61.822 62.100 -0.081 0.000 0.972 26 T CB 0.168 68.993 68.868 -0.071 0.000 1.039 26 T HN 0.939 nan 8.240 nan 0.000 0.530 27 N N 0.890 119.478 118.700 -0.186 0.000 2.402 27 N HA -0.207 4.528 4.740 -0.009 0.000 0.292 27 N C -0.702 174.552 175.510 -0.427 0.000 1.488 27 N CA -0.093 52.761 53.050 -0.326 0.000 0.667 27 N CB -0.743 37.481 38.487 -0.439 0.000 0.954 27 N HN 0.669 nan 8.380 nan 0.000 0.478 28 N N 2.802 121.332 118.700 -0.284 0.000 2.657 28 N HA -0.082 4.653 4.740 -0.009 0.000 0.308 28 N C -0.592 174.783 175.510 -0.224 0.000 1.212 28 N CA 0.029 52.956 53.050 -0.205 0.000 1.157 28 N CB -0.013 38.400 38.487 -0.124 0.000 1.462 28 N HN 0.338 nan 8.380 nan 0.000 0.509 29 H N 0.924 119.960 119.070 -0.057 0.000 2.683 29 H HA 0.055 4.606 4.556 -0.008 0.000 0.339 29 H C 0.878 176.176 175.328 -0.050 0.000 1.081 29 H CA 0.184 56.209 56.048 -0.038 0.000 1.432 29 H CB 0.977 30.722 29.762 -0.028 0.000 1.462 29 H HN 0.466 nan 8.280 nan 0.000 0.557 30 N N 1.833 120.585 118.700 0.088 0.000 2.300 30 N HA -0.109 4.626 4.740 -0.009 0.000 0.179 30 N C -0.232 175.259 175.510 -0.033 0.000 1.016 30 N CA 0.301 53.364 53.050 0.022 0.000 0.876 30 N CB 0.229 38.745 38.487 0.048 0.000 0.979 30 N HN 0.433 nan 8.380 nan 0.000 0.432 31 N N 0.646 119.338 118.700 -0.013 0.000 2.455 31 N HA 0.348 5.083 4.740 -0.009 0.000 0.280 31 N C -1.022 174.293 175.510 -0.325 0.000 1.055 31 N CA 0.332 53.269 53.050 -0.188 0.000 0.961 31 N CB 1.101 39.578 38.487 -0.017 0.000 1.121 31 N HN 0.013 nan 8.380 nan 0.000 0.476 32 M N 2.093 121.250 119.600 -0.739 0.000 2.484 32 M HA 0.405 4.880 4.480 -0.009 0.000 0.289 32 M C -1.697 174.033 176.300 -0.950 0.000 1.206 32 M CA -0.652 54.255 55.300 -0.655 0.000 0.892 32 M CB 2.002 34.220 32.600 -0.636 0.000 1.712 32 M HN 0.455 nan 8.290 nan 0.000 0.462 33 Y N -0.502 119.671 120.300 -0.211 0.000 2.524 33 Y HA 0.483 5.029 4.550 -0.007 0.000 0.347 33 Y C -1.436 174.426 175.900 -0.063 0.000 1.005 33 Y CA -0.856 57.171 58.100 -0.122 0.000 1.025 33 Y CB 1.505 39.748 38.460 -0.361 0.000 1.275 33 Y HN 0.645 nan 8.280 nan 0.000 0.460 34 W N 2.862 124.267 121.300 0.174 0.000 2.411 34 W HA 0.602 5.257 4.660 -0.009 0.000 0.317 34 W C -1.399 175.077 176.519 -0.071 0.000 1.030 34 W CA -0.571 56.824 57.345 0.084 0.000 1.239 34 W CB 1.097 30.562 29.460 0.009 0.000 1.304 34 W HN 0.445 nan 8.180 nan 0.000 0.437 35 Y N 2.315 122.929 120.300 0.522 0.000 2.487 35 Y HA 0.607 5.153 4.550 -0.007 0.000 0.337 35 Y C 0.292 176.362 175.900 0.284 0.000 1.076 35 Y CA -1.433 56.867 58.100 0.333 0.000 1.115 35 Y CB 1.727 40.390 38.460 0.339 0.000 1.235 35 Y HN 0.286 nan 8.280 nan 0.000 0.468 36 R N 1.415 122.042 120.500 0.211 0.000 2.534 36 R HA 0.428 4.763 4.340 -0.009 0.000 0.301 36 R C -1.282 175.029 176.300 0.019 0.000 0.961 36 R CA -1.032 55.009 56.100 -0.098 0.000 0.871 36 R CB 1.953 31.991 30.300 -0.436 0.000 1.170 36 R HN 0.623 nan 8.270 nan 0.000 0.446 37 Q N 2.677 122.514 119.800 0.063 0.000 2.241 37 Q HA 0.213 4.548 4.340 -0.009 0.000 0.254 37 Q C -1.376 174.641 176.000 0.029 0.000 0.917 37 Q CA -0.315 55.542 55.803 0.091 0.000 0.919 37 Q CB 1.445 30.301 28.738 0.196 0.000 1.237 37 Q HN 0.821 nan 8.270 nan 0.000 0.434 38 D N 2.363 122.784 120.400 0.035 0.000 2.365 38 D HA 0.086 4.721 4.640 -0.009 0.000 0.235 38 D C -1.034 175.294 176.300 0.048 0.000 1.368 38 D CA -0.391 53.631 54.000 0.035 0.000 1.001 38 D CB 1.393 42.210 40.800 0.029 0.000 1.364 38 D HN 0.607 nan 8.370 nan 0.000 0.577 39 T N -0.171 114.403 114.554 0.033 0.000 2.437 39 T HA 0.185 4.530 4.350 -0.009 0.000 0.212 39 T C 1.456 176.171 174.700 0.025 0.000 1.046 39 T CA 0.692 62.804 62.100 0.021 0.000 1.191 39 T CB 0.214 69.091 68.868 0.015 0.000 1.010 39 T HN 1.067 nan 8.240 nan 0.000 0.462 40 G N 2.320 111.125 108.800 0.009 0.000 2.254 40 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.225 40 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.225 40 G C 0.444 175.336 174.900 -0.013 0.000 1.003 40 G CA 0.407 45.503 45.100 -0.008 0.000 0.622 40 G HN 0.890 nan 8.290 nan 0.000 0.507 41 H N 0.785 119.845 119.070 -0.017 0.000 3.233 41 H HA 0.412 4.963 4.556 -0.008 0.000 0.263 41 H C 1.772 177.081 175.328 -0.031 0.000 1.168 41 H CA 1.390 57.427 56.048 -0.017 0.000 1.159 41 H CB 0.381 30.142 29.762 -0.002 0.000 1.593 41 H HN 1.264 nan 8.280 nan 0.000 0.580 42 G N 1.596 110.439 108.800 0.073 0.000 2.574 42 G HA2 -0.338 3.616 3.960 -0.009 0.000 0.295 42 G HA3 -0.338 3.616 3.960 -0.009 0.000 0.295 42 G C -0.288 174.623 174.900 0.018 0.000 1.300 42 G CA 0.011 45.111 45.100 0.001 0.000 0.944 42 G HN 0.198 nan 8.290 nan 0.000 0.551 43 L N 1.294 122.476 121.223 -0.068 0.000 2.534 43 L HA 0.374 4.709 4.340 -0.009 0.000 0.271 43 L C 1.365 178.275 176.870 0.067 0.000 1.178 43 L CA 0.983 55.790 54.840 -0.054 0.000 0.907 43 L CB 0.347 42.211 42.059 -0.325 0.000 1.164 43 L HN 0.535 nan 8.230 nan 0.000 0.482 44 R N 2.972 123.559 120.500 0.145 0.000 2.562 44 R HA 0.492 4.827 4.340 -0.009 0.000 0.298 44 R C -1.046 175.414 176.300 0.267 0.000 0.961 44 R CA -1.300 54.878 56.100 0.130 0.000 0.881 44 R CB 1.965 32.228 30.300 -0.061 0.000 1.159 44 R HN 0.284 nan 8.270 nan 0.000 0.450 45 L N 3.934 125.287 121.223 0.216 0.000 2.361 45 L HA 0.203 4.538 4.340 -0.009 0.000 0.278 45 L C 0.414 177.274 176.870 -0.018 0.000 1.113 45 L CA 0.622 55.505 54.840 0.072 0.000 0.849 45 L CB 0.639 42.709 42.059 0.018 0.000 1.155 45 L HN 0.705 nan 8.230 nan 0.000 0.452 46 I N 3.770 124.306 120.570 -0.057 0.000 2.499 46 I HA 0.102 4.267 4.170 -0.009 0.000 0.243 46 I C 0.356 176.339 176.117 -0.224 0.000 1.085 46 I CA 0.266 61.449 61.300 -0.196 0.000 1.422 46 I CB -0.078 37.685 38.000 -0.396 0.000 1.165 46 I HN 0.507 nan 8.210 nan 0.000 0.440 47 H N -1.297 117.872 119.070 0.166 0.000 2.980 47 H HA 0.434 4.985 4.556 -0.008 0.000 0.367 47 H C -1.506 174.049 175.328 0.379 0.000 1.206 47 H CA -0.662 55.532 56.048 0.244 0.000 1.126 47 H CB 2.260 32.150 29.762 0.213 0.000 1.838 47 H HN -0.005 nan 8.280 nan 0.000 0.552 48 Y N -1.043 119.368 120.300 0.185 0.000 2.805 48 Y HA 0.701 5.246 4.550 -0.008 0.000 0.323 48 Y C -0.727 174.910 175.900 -0.438 0.000 1.279 48 Y CA -1.315 56.662 58.100 -0.206 0.000 1.103 48 Y CB 1.380 39.621 38.460 -0.363 0.000 1.324 48 Y HN 0.464 nan 8.280 nan 0.000 0.498 49 S N -0.560 114.616 115.700 -0.873 0.000 2.563 49 S HA 0.385 4.850 4.470 -0.009 0.000 0.279 49 S C -1.700 172.520 174.600 -0.634 0.000 1.155 49 S CA -0.661 57.064 58.200 -0.791 0.000 0.928 49 S CB 0.242 62.896 63.200 -0.911 0.000 1.107 49 S HN 0.635 nan 8.310 nan 0.000 0.462 50 Y N 3.054 123.185 120.300 -0.281 0.000 2.470 50 Y HA 0.539 5.084 4.550 -0.009 0.000 0.284 50 Y C 1.463 177.279 175.900 -0.141 0.000 1.188 50 Y CA 0.455 58.452 58.100 -0.172 0.000 1.269 50 Y CB 0.441 38.848 38.460 -0.089 0.000 1.094 50 Y HN 0.996 nan 8.280 nan 0.000 0.518 51 G N -0.775 108.001 108.800 -0.042 0.000 2.350 51 G HA2 0.388 4.343 3.960 -0.009 0.000 0.304 51 G HA3 0.388 4.343 3.960 -0.009 0.000 0.304 51 G C -1.249 173.624 174.900 -0.045 0.000 1.421 51 G CA -0.810 44.269 45.100 -0.036 0.000 0.934 51 G HN 0.239 nan 8.290 nan 0.000 0.632 52 A N -0.544 122.260 122.820 -0.027 0.000 2.591 52 A HA 0.536 4.851 4.320 -0.009 0.000 0.244 52 A C 1.863 179.441 177.584 -0.010 0.000 1.031 52 A CA 2.539 54.569 52.037 -0.012 0.000 0.767 52 A CB -0.459 18.536 19.000 -0.007 0.000 0.942 52 A HN 2.936 nan 8.150 nan 0.000 0.514 53 G N 0.903 109.701 108.800 -0.003 0.000 2.213 53 G HA2 -0.117 3.838 3.960 -0.009 0.000 0.226 53 G HA3 -0.117 3.838 3.960 -0.009 0.000 0.226 53 G C 0.483 175.376 174.900 -0.011 0.000 0.992 53 G CA 0.569 45.667 45.100 -0.004 0.000 0.632 53 G HN 1.856 nan 8.290 nan 0.000 0.511 54 S N -0.220 115.464 115.700 -0.027 0.000 2.501 54 S HA 0.778 5.243 4.470 -0.009 0.000 0.301 54 S C -0.440 174.096 174.600 -0.107 0.000 1.096 54 S CA 0.743 58.912 58.200 -0.052 0.000 1.063 54 S CB 2.041 65.233 63.200 -0.013 0.000 1.042 54 S HN 1.192 nan 8.310 nan 0.000 0.494 55 T N 2.880 117.355 114.554 -0.132 0.000 3.041 55 T HA 0.563 4.908 4.350 -0.009 0.000 0.321 55 T C -1.928 172.635 174.700 -0.229 0.000 1.184 55 T CA -0.461 61.550 62.100 -0.148 0.000 1.050 55 T CB 1.591 70.419 68.868 -0.068 0.000 1.159 55 T HN 0.606 nan 8.240 nan 0.000 0.469 56 E N 2.298 122.273 120.200 -0.375 0.000 2.314 56 E HA 0.517 4.862 4.350 -0.009 0.000 0.272 56 E C -0.959 175.589 176.600 -0.088 0.000 0.884 56 E CA -0.776 55.379 56.400 -0.408 0.000 0.753 56 E CB 1.638 30.751 29.700 -0.979 0.000 1.213 56 E HN 0.610 nan 8.360 nan 0.000 0.432 57 K N 0.846 121.322 120.400 0.127 0.000 2.469 57 K HA 0.342 4.657 4.320 -0.009 0.000 0.274 57 K C 0.492 177.239 176.600 0.243 0.000 0.983 57 K CA 0.545 56.963 56.287 0.218 0.000 0.974 57 K CB 0.517 33.105 32.500 0.148 0.000 0.913 57 K HN 0.584 nan 8.250 nan 0.000 0.493 58 G N 0.578 109.423 108.800 0.074 0.000 2.849 58 G HA2 0.018 3.973 3.960 -0.009 0.000 0.174 58 G HA3 0.018 3.973 3.960 -0.009 0.000 0.174 58 G C -0.023 174.902 174.900 0.042 0.000 1.370 58 G CA -0.326 44.840 45.100 0.110 0.000 1.040 58 G HN 0.608 nan 8.290 nan 0.000 0.582 59 D N -0.271 120.140 120.400 0.017 0.000 2.249 59 D HA -0.015 4.620 4.640 -0.009 0.000 0.205 59 D C 1.364 177.659 176.300 -0.008 0.000 0.962 59 D CA 0.888 54.895 54.000 0.011 0.000 0.860 59 D CB 0.426 41.230 40.800 0.007 0.000 0.955 59 D HN 0.385 nan 8.370 nan 0.000 0.505 60 I N -1.578 118.974 120.570 -0.030 0.000 2.976 60 I HA 0.281 4.445 4.170 -0.009 0.000 0.328 60 I C -2.218 173.893 176.117 -0.010 0.000 1.396 60 I CA -1.517 59.778 61.300 -0.009 0.000 0.869 60 I CB 1.500 39.494 38.000 -0.009 0.000 2.156 60 I HN -0.316 nan 8.210 nan 0.000 0.595 61 P HA 0.002 nan 4.420 nan 0.000 0.235 61 P C -0.054 177.320 177.300 0.124 0.000 1.177 61 P CA 0.405 63.404 63.100 -0.167 0.000 0.785 61 P CB 0.170 31.704 31.700 -0.277 0.000 0.885 62 D N 1.540 122.011 120.400 0.118 0.000 2.586 62 D HA 0.203 4.837 4.640 -0.009 0.000 0.234 62 D C 1.324 177.674 176.300 0.085 0.000 1.132 62 D CA 1.981 56.042 54.000 0.102 0.000 0.860 62 D CB 0.155 40.989 40.800 0.056 0.000 1.159 62 D HN 0.246 nan 8.370 nan 0.000 0.490 66 K N 1.315 121.806 120.400 0.152 0.000 2.393 66 K HA 0.987 5.302 4.320 -0.009 0.000 0.241 66 K C -0.806 175.705 176.600 -0.150 0.000 1.055 66 K CA -0.981 55.281 56.287 -0.041 0.000 0.951 66 K CB 1.942 34.410 32.500 -0.053 0.000 1.285 66 K HN 0.684 nan 8.250 nan 0.000 0.500 67 A N 0.099 122.771 122.820 -0.247 0.000 2.586 67 A HA 0.656 4.971 4.320 -0.009 0.000 0.290 67 A C -1.647 175.883 177.584 -0.090 0.000 1.086 67 A CA -0.602 51.310 52.037 -0.208 0.000 0.665 67 A CB 1.596 20.444 19.000 -0.252 0.000 1.279 67 A HN 0.640 nan 8.150 nan 0.000 0.423 68 S N 0.190 115.881 115.700 -0.015 0.000 2.548 68 S HA 0.639 5.104 4.470 -0.009 0.000 0.278 68 S C -1.371 173.353 174.600 0.207 0.000 1.150 68 S CA -0.780 57.471 58.200 0.085 0.000 0.907 68 S CB 1.611 64.823 63.200 0.020 0.000 1.108 68 S HN 0.684 nan 8.310 nan 0.000 0.459 69 R N 2.579 123.198 120.500 0.197 0.000 2.825 69 R HA 0.373 4.708 4.340 -0.009 0.000 0.261 69 R C -2.005 174.339 176.300 0.073 0.000 1.341 69 R CA -2.317 53.878 56.100 0.158 0.000 1.353 69 R CB 0.013 30.350 30.300 0.061 0.000 1.191 69 R HN 0.588 nan 8.270 nan 0.000 0.590 70 P HA -0.066 nan 4.420 nan 0.000 0.219 70 P C -0.003 177.313 177.300 0.027 0.000 1.150 70 P CA 0.890 64.013 63.100 0.038 0.000 0.814 70 P CB 0.464 32.185 31.700 0.036 0.000 0.787 71 S N -2.676 113.044 115.700 0.033 0.000 2.806 71 S HA 0.376 4.841 4.470 -0.009 0.000 0.306 71 S C 0.891 175.498 174.600 0.011 0.000 1.167 71 S CA -0.612 57.598 58.200 0.016 0.000 0.847 71 S CB 1.340 64.548 63.200 0.014 0.000 1.216 71 S HN -0.212 nan 8.310 nan 0.000 0.532 72 Q N 0.954 120.752 119.800 -0.005 0.000 2.016 72 Q HA -0.045 4.290 4.340 -0.009 0.000 0.200 72 Q C -0.151 175.840 176.000 -0.015 0.000 0.978 72 Q CA 1.913 57.704 55.803 -0.019 0.000 0.833 72 Q CB -0.500 28.220 28.738 -0.030 0.000 0.895 72 Q HN 0.795 nan 8.270 nan 0.000 0.427 73 E N 1.106 121.302 120.200 -0.007 0.000 1.856 73 E HA 0.330 4.675 4.350 -0.009 0.000 0.263 73 E C -1.111 175.510 176.600 0.036 0.000 1.137 73 E CA -0.130 56.273 56.400 0.004 0.000 1.007 73 E CB 0.315 30.010 29.700 -0.007 0.000 1.117 73 E HN 0.145 nan 8.360 nan 0.000 0.438 74 Q N 2.103 121.945 119.800 0.071 0.000 3.404 74 Q HA 0.160 4.495 4.340 -0.009 0.000 0.168 74 Q C -2.304 173.824 176.000 0.213 0.000 0.885 74 Q CA -0.127 55.745 55.803 0.115 0.000 1.364 74 Q CB -0.598 28.190 28.738 0.083 0.000 1.432 74 Q HN 0.378 nan 8.270 nan 0.000 0.656 75 F N 2.223 122.195 119.950 0.035 0.000 2.467 75 F HA 0.852 5.374 4.527 -0.009 0.000 0.336 75 F C -0.848 175.150 175.800 0.331 0.000 1.123 75 F CA -0.634 57.416 58.000 0.083 0.000 0.964 75 F CB 1.882 40.852 39.000 -0.049 0.000 1.136 75 F HN 0.332 nan 8.300 nan 0.000 0.447 76 S N 6.219 121.913 115.700 -0.010 0.000 2.482 76 S HA 0.616 5.080 4.470 -0.009 0.000 0.303 76 S C -1.368 173.091 174.600 -0.235 0.000 1.091 76 S CA -0.568 57.645 58.200 0.020 0.000 1.057 76 S CB 1.662 64.860 63.200 -0.004 0.000 1.031 76 S HN 0.607 nan 8.310 nan 0.000 0.485 77 L N 4.327 125.258 121.223 -0.486 0.000 2.272 77 L HA 0.622 4.957 4.340 -0.009 0.000 0.289 77 L C -1.275 175.356 176.870 -0.399 0.000 1.032 77 L CA -0.249 54.158 54.840 -0.721 0.000 0.810 77 L CB 0.372 41.521 42.059 -1.518 0.000 1.205 77 L HN 0.600 nan 8.230 nan 0.000 0.422 78 I N 5.925 126.376 120.570 -0.198 0.000 2.389 78 I HA 0.284 4.449 4.170 -0.009 0.000 0.288 78 I C -0.935 175.147 176.117 -0.058 0.000 0.999 78 I CA -0.709 60.513 61.300 -0.129 0.000 1.129 78 I CB 1.605 39.548 38.000 -0.096 0.000 1.288 78 I HN 0.349 nan 8.210 nan 0.000 0.444 79 L N 6.540 127.698 121.223 -0.108 0.000 2.282 79 L HA 0.261 4.595 4.340 -0.009 0.000 0.287 79 L C 1.261 178.045 176.870 -0.144 0.000 1.075 79 L CA 0.195 54.939 54.840 -0.161 0.000 0.839 79 L CB 0.322 42.260 42.059 -0.202 0.000 1.219 79 L HN 0.529 nan 8.230 nan 0.000 0.434 80 E N 0.893 121.014 120.200 -0.131 0.000 2.095 80 E HA -0.238 4.107 4.350 -0.009 0.000 0.212 80 E C 0.584 177.127 176.600 -0.094 0.000 1.044 80 E CA 1.992 58.335 56.400 -0.095 0.000 0.857 80 E CB 0.031 29.682 29.700 -0.082 0.000 0.764 80 E HN 0.452 nan 8.360 nan 0.000 0.462 81 S N -0.916 114.717 115.700 -0.111 0.000 2.496 81 S HA 0.577 5.042 4.470 -0.009 0.000 0.221 81 S C -0.718 173.820 174.600 -0.104 0.000 1.260 81 S CA -0.327 57.818 58.200 -0.091 0.000 1.181 81 S CB 0.484 63.641 63.200 -0.072 0.000 1.136 81 S HN 0.396 nan 8.310 nan 0.000 0.467 82 A N 3.094 125.854 122.820 -0.100 0.000 2.586 82 A HA 0.498 4.813 4.320 -0.009 0.000 0.231 82 A C 0.655 178.198 177.584 -0.068 0.000 1.055 82 A CA 0.643 52.624 52.037 -0.093 0.000 0.756 82 A CB 0.061 19.015 19.000 -0.076 0.000 0.988 82 A HN 0.967 nan 8.150 nan 0.000 0.509 83 T N 1.986 116.506 114.554 -0.058 0.000 2.942 83 T HA 0.535 4.880 4.350 -0.009 0.000 0.327 83 T C -2.356 172.334 174.700 -0.018 0.000 1.360 83 T CA -0.887 61.189 62.100 -0.040 0.000 1.055 83 T CB 1.577 70.415 68.868 -0.050 0.000 1.261 83 T HN 0.247 nan 8.240 nan 0.000 0.485 84 P HA -0.188 nan 4.420 nan 0.000 0.217 84 P C 1.675 178.988 177.300 0.023 0.000 1.158 84 P CA 2.161 65.266 63.100 0.008 0.000 0.887 84 P CB 0.018 31.721 31.700 0.005 0.000 0.792 85 S N -1.215 114.496 115.700 0.019 0.000 2.465 85 S HA -0.218 4.247 4.470 -0.009 0.000 0.241 85 S C 1.798 176.438 174.600 0.066 0.000 1.000 85 S CA 1.008 59.229 58.200 0.034 0.000 0.964 85 S CB -1.185 62.029 63.200 0.023 0.000 0.763 85 S HN 0.263 nan 8.310 nan 0.000 0.512 86 Q N 1.115 120.956 119.800 0.069 0.000 2.515 86 Q HA 0.142 4.477 4.340 -0.009 0.000 0.212 86 Q C -0.204 175.946 176.000 0.251 0.000 0.970 86 Q CA 0.381 56.278 55.803 0.157 0.000 0.941 86 Q CB -0.017 28.759 28.738 0.063 0.000 0.998 86 Q HN 0.451 nan 8.270 nan 0.000 0.518 87 T N -0.031 114.615 114.554 0.154 0.000 2.845 87 T HA 0.439 4.784 4.350 -0.009 0.000 0.288 87 T C -0.375 174.406 174.700 0.136 0.000 0.980 87 T CA -0.199 61.995 62.100 0.157 0.000 1.071 87 T CB 1.376 70.295 68.868 0.085 0.000 0.941 87 T HN 0.132 nan 8.240 nan 0.000 0.487 88 S N 1.908 117.700 115.700 0.153 0.000 2.636 88 S HA 0.362 4.826 4.470 -0.009 0.000 0.266 88 S C -2.063 172.556 174.600 0.030 0.000 1.116 88 S CA -0.719 57.483 58.200 0.002 0.000 0.893 88 S CB 0.358 63.424 63.200 -0.223 0.000 1.171 88 S HN 0.400 nan 8.310 nan 0.000 0.482 89 V N 3.059 122.932 119.914 -0.069 0.000 2.276 89 V HA 0.443 4.558 4.120 -0.009 0.000 0.268 89 V C -1.220 174.836 176.094 -0.064 0.000 1.032 89 V CA -0.487 61.809 62.300 -0.007 0.000 0.810 89 V CB -0.154 31.683 31.823 0.023 0.000 1.060 89 V HN 0.707 nan 8.190 nan 0.000 0.446 90 Y N 3.682 123.978 120.300 -0.007 0.000 2.511 90 Y HA 0.442 4.988 4.550 -0.008 0.000 0.332 90 Y C 0.039 176.014 175.900 0.124 0.000 1.177 90 Y CA 0.345 58.519 58.100 0.123 0.000 1.422 90 Y CB 0.433 38.904 38.460 0.019 0.000 1.271 90 Y HN 0.466 nan 8.280 nan 0.000 0.550 91 F N 1.850 122.149 119.950 0.582 0.000 2.551 91 F HA 0.563 5.086 4.527 -0.008 0.000 0.316 91 F C -0.126 175.963 175.800 0.483 0.000 1.089 91 F CA -1.084 57.237 58.000 0.535 0.000 0.915 91 F CB 1.282 40.554 39.000 0.453 0.000 1.186 91 F HN 0.588 nan 8.300 nan 0.000 0.456 92 c N 0.997 119.722 118.600 0.208 0.000 2.505 92 c HA 1.033 5.598 4.570 -0.009 0.000 0.358 92 c C -0.302 173.785 174.090 -0.004 0.000 1.226 92 c CA -0.692 55.524 56.329 -0.188 0.000 1.900 92 c CB 0.882 42.723 42.510 -1.115 0.000 2.306 92 c HN 1.128 nan 8.230 nan 0.000 0.512 93 A N 0.927 123.678 122.820 -0.115 0.000 2.606 93 A HA 0.859 5.174 4.320 -0.009 0.000 0.293 93 A C -0.414 177.159 177.584 -0.019 0.000 1.082 93 A CA 0.026 51.929 52.037 -0.224 0.000 0.685 93 A CB 1.079 19.589 19.000 -0.817 0.000 1.284 93 A HN 1.990 nan 8.150 nan 0.000 0.408 94 S N 0.090 115.787 115.700 -0.005 0.000 2.525 94 S HA 0.763 5.228 4.470 -0.009 0.000 0.290 94 S C 0.090 174.705 174.600 0.025 0.000 1.152 94 S CA -0.050 58.175 58.200 0.042 0.000 1.072 94 S CB 1.579 64.829 63.200 0.084 0.000 1.027 94 S HN 1.920 nan 8.310 nan 0.000 0.500 95 G N 0.649 109.496 108.800 0.080 0.000 2.728 95 G HA2 0.547 4.502 3.960 -0.009 0.000 0.296 95 G HA3 0.547 4.502 3.960 -0.009 0.000 0.296 95 G C 0.652 175.518 174.900 -0.058 0.000 1.401 95 G CA -0.478 44.662 45.100 0.067 0.000 1.007 95 G HN 0.943 nan 8.290 nan 0.000 0.527 96 G N 1.305 109.962 108.800 -0.238 0.000 2.414 96 G HA2 0.325 4.280 3.960 -0.009 0.000 0.215 96 G HA3 0.325 4.280 3.960 -0.009 0.000 0.215 96 G C 1.025 175.973 174.900 0.079 0.000 1.188 96 G CA 1.587 46.632 45.100 -0.093 0.000 0.783 96 G HN 1.308 nan 8.290 nan 0.000 0.537 97 G N -1.483 107.345 108.800 0.047 0.000 3.791 97 G HA2 0.314 4.269 3.960 -0.009 0.000 0.117 97 G HA3 0.314 4.269 3.960 -0.009 0.000 0.117 97 G C 1.283 176.200 174.900 0.027 0.000 1.177 97 G CA 0.696 45.830 45.100 0.056 0.000 1.242 97 G HN 0.706 nan 8.290 nan 0.000 0.502 98 G N 0.403 109.207 108.800 0.007 0.000 2.656 98 G HA2 0.328 4.283 3.960 -0.009 0.000 0.211 98 G HA3 0.328 4.283 3.960 -0.009 0.000 0.211 98 G C 0.763 175.630 174.900 -0.056 0.000 1.137 98 G CA 1.352 46.440 45.100 -0.019 0.000 0.802 98 G HN 0.548 nan 8.290 nan 0.000 0.527 99 T N 0.915 115.428 114.554 -0.069 0.000 2.900 99 T HA 0.498 4.843 4.350 -0.009 0.000 0.307 99 T C -0.378 174.210 174.700 -0.187 0.000 1.065 99 T CA 0.393 62.400 62.100 -0.155 0.000 1.105 99 T CB 1.467 70.248 68.868 -0.145 0.000 0.979 99 T HN -0.030 nan 8.240 nan 0.000 0.544 100 L N 1.127 122.160 121.223 -0.316 0.000 2.465 100 L HA 0.638 4.973 4.340 -0.009 0.000 0.257 100 L C -1.539 175.067 176.870 -0.440 0.000 0.988 100 L CA -0.919 53.738 54.840 -0.304 0.000 0.827 100 L CB 2.143 44.059 42.059 -0.238 0.000 1.397 100 L HN 0.699 nan 8.230 nan 0.000 0.410 109 G N 0.409 109.444 108.800 0.392 0.000 2.631 109 G HA2 0.428 4.383 3.960 -0.009 0.000 0.271 109 G HA3 0.428 4.383 3.960 -0.009 0.000 0.271 109 G C 0.742 175.911 174.900 0.449 0.000 1.302 109 G CA -0.007 45.293 45.100 0.332 0.000 1.002 109 G HN 1.018 nan 8.290 nan 0.000 0.519 110 A N -1.444 121.551 122.820 0.291 0.000 2.123 110 A HA 0.547 4.862 4.320 -0.009 0.000 0.214 110 A C 1.387 179.040 177.584 0.116 0.000 1.152 110 A CA 1.513 53.707 52.037 0.262 0.000 0.728 110 A CB -0.675 18.418 19.000 0.156 0.000 0.814 110 A HN 2.512 nan 8.150 nan 0.000 0.464 111 G N -2.769 105.912 108.800 -0.198 0.000 2.576 111 G HA2 0.243 4.198 3.960 -0.009 0.000 0.686 111 G HA3 0.243 4.198 3.960 -0.009 0.000 0.686 111 G C -0.632 174.133 174.900 -0.225 0.000 1.242 111 G CA -0.323 44.329 45.100 -0.747 0.000 0.819 111 G HN 0.536 nan 8.290 nan 0.000 0.655 112 T N 1.926 116.390 114.554 -0.149 0.000 2.906 112 T HA 0.460 4.805 4.350 -0.009 0.000 0.302 112 T C 0.397 175.117 174.700 0.033 0.000 1.002 112 T CA -0.699 61.402 62.100 0.001 0.000 0.988 112 T CB 0.731 69.635 68.868 0.060 0.000 0.972 112 T HN 0.623 nan 8.240 nan 0.000 0.447 113 R N 2.822 123.334 120.500 0.020 0.000 2.351 113 R HA 0.264 4.599 4.340 -0.009 0.000 0.321 113 R C -0.379 175.957 176.300 0.061 0.000 1.182 113 R CA -0.719 55.409 56.100 0.048 0.000 1.011 113 R CB 0.083 30.400 30.300 0.028 0.000 1.048 113 R HN 0.287 nan 8.270 nan 0.000 0.490 114 L N 2.050 123.346 121.223 0.121 0.000 2.276 114 L HA 0.232 4.567 4.340 -0.009 0.000 0.286 114 L C -0.236 176.687 176.870 0.089 0.000 1.061 114 L CA 0.243 55.128 54.840 0.075 0.000 0.807 114 L CB 1.739 43.819 42.059 0.035 0.000 1.177 114 L HN 0.396 nan 8.230 nan 0.000 0.429 115 S N 4.476 120.201 115.700 0.042 0.000 2.498 115 S HA 0.774 5.239 4.470 -0.009 0.000 0.317 115 S C -1.052 173.559 174.600 0.018 0.000 1.090 115 S CA -0.578 57.643 58.200 0.035 0.000 1.089 115 S CB 0.895 64.110 63.200 0.025 0.000 0.997 115 S HN 0.460 nan 8.310 nan 0.000 0.470 116 V N 6.850 126.776 119.914 0.020 0.000 2.487 116 V HA 0.600 4.715 4.120 -0.009 0.000 0.298 116 V C -0.320 175.776 176.094 0.003 0.000 1.028 116 V CA -0.555 61.747 62.300 0.003 0.000 0.860 116 V CB 1.180 33.002 31.823 -0.002 0.000 0.991 116 V HN 0.846 nan 8.190 nan 0.000 0.427 117 L N 0.000 121.221 121.223 -0.003 0.000 2.949 117 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 117 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 117 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502