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 1vp0_1_S DATA FIRST_RESID 1 DATA SEQUENCE MFAIIQTGGK QYRVSEGDVI RVESLQGEAG DKVELKALFV GGEQTVFGED DATA SEQUENCE AGKYTVQAEV VEHGRGKKIY IRKYKSGVQY RRRTGHRQNF TAIKILGIQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.857 176.300 -0.738 0.000 1.140 1 M CA 0.000 55.047 55.300 -0.422 0.000 0.988 1 M CB 0.000 32.325 32.600 -0.457 0.000 1.302 2 F N 0.270 120.218 119.950 -0.003 0.000 3.016 2 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 2 F C -0.654 175.130 175.800 -0.026 0.000 1.196 2 F CA -1.094 56.903 58.000 -0.005 0.000 0.929 2 F CB 1.181 40.181 39.000 0.000 0.000 1.440 2 F HN -0.080 nan 8.300 nan 0.000 0.505 3 A N 0.140 123.078 122.820 0.198 0.000 2.540 3 A HA 0.806 5.126 4.320 -0.000 0.000 0.297 3 A C -1.358 176.218 177.584 -0.014 0.000 1.056 3 A CA -0.240 51.819 52.037 0.037 0.000 0.700 3 A CB 0.963 19.964 19.000 0.002 0.000 1.280 3 A HN 0.542 nan 8.150 nan 0.000 0.398 4 I N 1.874 122.367 120.570 -0.127 0.000 3.621 4 I HA 0.605 4.775 4.170 -0.000 0.000 0.271 4 I C 0.804 176.668 176.117 -0.422 0.000 0.643 4 I CA 0.249 61.454 61.300 -0.159 0.000 2.930 4 I CB -0.741 37.202 38.000 -0.094 0.000 1.514 4 I HN 1.237 nan 8.210 nan 0.000 0.526 5 I N -0.512 119.893 120.570 -0.275 0.000 9.135 5 I HA -0.313 3.857 4.170 -0.000 0.000 0.126 5 I C -0.188 175.852 176.117 -0.130 0.000 1.825 5 I CA 0.468 61.634 61.300 -0.223 0.000 2.097 5 I CB -0.679 37.232 38.000 -0.147 0.000 3.887 5 I HN 0.687 nan 8.210 nan 0.000 0.187 6 Q N 2.519 122.305 119.800 -0.023 0.000 2.665 6 Q HA 0.601 4.941 4.340 -0.000 0.000 0.176 6 Q C 0.096 176.172 176.000 0.126 0.000 1.025 6 Q CA 0.606 56.462 55.803 0.088 0.000 0.953 6 Q CB -0.300 28.474 28.738 0.059 0.000 2.143 6 Q HN 2.271 nan 8.270 nan 0.000 0.464 7 T N -5.042 109.575 114.554 0.105 0.000 0.544 7 T HA 0.052 4.402 4.350 -0.000 0.000 0.774 7 T C 0.881 175.655 174.700 0.123 0.000 0.992 7 T CA 1.446 63.600 62.100 0.090 0.000 4.075 7 T CB -1.885 67.022 68.868 0.065 0.000 2.302 7 T HN 2.159 nan 8.240 nan 0.000 0.398 8 G N 2.714 111.566 108.800 0.087 0.000 3.548 8 G HA2 0.340 4.300 3.960 -0.000 0.000 0.224 8 G HA3 0.340 4.300 3.960 -0.000 0.000 0.224 8 G C 1.285 176.233 174.900 0.080 0.000 1.351 8 G CA 1.072 46.226 45.100 0.090 0.000 0.905 8 G HN 3.022 nan 8.290 nan 0.000 0.561 9 G N -1.354 107.504 108.800 0.097 0.000 2.341 9 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 9 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 9 G C -1.921 173.037 174.900 0.097 0.000 1.274 9 G CA 0.343 45.479 45.100 0.059 0.000 0.853 9 G HN 0.566 nan 8.290 nan 0.000 0.493 10 K N 0.810 121.225 120.400 0.025 0.000 2.450 10 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 10 K C -1.224 175.264 176.600 -0.186 0.000 0.953 10 K CA -0.531 55.783 56.287 0.044 0.000 0.844 10 K CB 1.648 34.205 32.500 0.095 0.000 1.103 10 K HN 0.494 nan 8.250 nan 0.000 0.429 11 Q N 4.213 123.657 119.800 -0.593 0.000 4.082 11 Q HA 0.170 4.510 4.340 -0.000 0.000 0.180 11 Q C -1.774 173.771 176.000 -0.758 0.000 0.863 11 Q CA -0.158 55.326 55.803 -0.532 0.000 0.772 11 Q CB 0.315 28.792 28.738 -0.435 0.000 1.527 11 Q HN 0.567 nan 8.270 nan 0.000 0.441 12 Y N -0.657 119.645 120.300 0.002 0.000 2.693 12 Y HA 0.640 5.190 4.550 -0.000 0.000 0.331 12 Y C 1.342 177.243 175.900 0.002 0.000 1.092 12 Y CA -0.700 57.405 58.100 0.008 0.000 1.131 12 Y CB 1.679 40.146 38.460 0.013 0.000 1.318 12 Y HN 0.300 nan 8.280 nan 0.000 0.510 13 R N -1.622 119.017 120.500 0.231 0.000 1.579 13 R HA 0.035 4.375 4.340 -0.000 0.000 0.029 13 R C -1.310 175.081 176.300 0.151 0.000 0.821 13 R CA 0.278 56.454 56.100 0.126 0.000 3.524 13 R CB -0.393 29.950 30.300 0.072 0.000 0.740 13 R HN 0.380 nan 8.270 nan 0.000 0.580 14 V N 3.004 123.020 119.914 0.169 0.000 2.790 14 V HA -0.088 4.032 4.120 -0.000 0.000 0.304 14 V C 1.241 177.416 176.094 0.134 0.000 1.142 14 V CA 1.594 63.984 62.300 0.150 0.000 1.282 14 V CB 1.302 33.225 31.823 0.165 0.000 0.877 14 V HN 0.654 nan 8.190 nan 0.000 0.504 15 S N 0.988 116.752 115.700 0.107 0.000 2.684 15 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 15 S C 0.606 175.237 174.600 0.052 0.000 1.075 15 S CA 0.176 58.420 58.200 0.075 0.000 1.184 15 S CB 0.299 63.550 63.200 0.084 0.000 1.129 15 S HN 0.964 nan 8.310 nan 0.000 0.630 16 E N -0.282 119.955 120.200 0.062 0.000 2.321 16 E HA 0.141 4.491 4.350 -0.000 0.000 0.158 16 E C 1.339 177.972 176.600 0.054 0.000 0.877 16 E CA 0.212 56.641 56.400 0.048 0.000 1.344 16 E CB -0.940 28.779 29.700 0.031 0.000 1.630 16 E HN 0.250 nan 8.360 nan 0.000 0.669 17 G N 1.920 110.761 108.800 0.068 0.000 2.535 17 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 17 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 17 G C 0.108 175.043 174.900 0.058 0.000 1.122 17 G CA 0.835 45.973 45.100 0.063 0.000 0.769 17 G HN 0.295 nan 8.290 nan 0.000 0.549 18 D N -0.985 119.453 120.400 0.063 0.000 4.478 18 D HA -0.136 4.504 4.640 -0.000 0.000 0.238 18 D C -0.371 175.965 176.300 0.060 0.000 1.056 18 D CA 0.666 54.702 54.000 0.060 0.000 1.245 18 D CB -1.235 39.594 40.800 0.049 0.000 0.794 18 D HN 0.192 nan 8.370 nan 0.000 0.394 19 V N 2.353 122.308 119.914 0.068 0.000 2.925 19 V HA 0.423 4.543 4.120 -0.000 0.000 0.311 19 V C 0.690 176.823 176.094 0.065 0.000 1.104 19 V CA -1.051 61.283 62.300 0.056 0.000 0.954 19 V CB 2.067 33.911 31.823 0.035 0.000 1.022 19 V HN 0.303 nan 8.190 nan 0.000 0.427 20 I N 4.095 124.702 120.570 0.062 0.000 2.648 20 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 20 I C 0.851 177.017 176.117 0.082 0.000 1.153 20 I CA 0.697 62.045 61.300 0.082 0.000 1.426 20 I CB -0.041 38.020 38.000 0.102 0.000 1.381 20 I HN 0.530 nan 8.210 nan 0.000 0.571 21 R N 3.731 124.292 120.500 0.101 0.000 2.948 21 R HA 0.631 4.971 4.340 -0.000 0.000 0.216 21 R C 0.536 176.923 176.300 0.145 0.000 1.557 21 R CA -0.474 55.694 56.100 0.112 0.000 0.970 21 R CB 0.615 30.986 30.300 0.118 0.000 2.255 21 R HN 0.382 nan 8.270 nan 0.000 0.527 22 V N -0.201 119.786 119.914 0.122 0.000 4.182 22 V HA 0.319 4.439 4.120 -0.000 0.000 0.169 22 V C 0.420 176.440 176.094 -0.125 0.000 1.250 22 V CA 0.100 62.450 62.300 0.083 0.000 1.451 22 V CB 0.041 31.971 31.823 0.178 0.000 1.621 22 V HN 0.554 nan 8.190 nan 0.000 0.423 23 E N -1.432 118.722 120.200 -0.078 0.000 2.238 23 E HA 0.523 4.873 4.350 -0.000 0.000 0.252 23 E C -1.731 174.821 176.600 -0.080 0.000 1.317 23 E CA -0.282 56.054 56.400 -0.106 0.000 0.921 23 E CB 1.926 31.509 29.700 -0.194 0.000 1.626 23 E HN 0.469 nan 8.360 nan 0.000 0.488 24 S N 0.259 115.907 115.700 -0.088 0.000 2.565 24 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 24 S C 0.204 174.769 174.600 -0.057 0.000 1.153 24 S CA -0.661 57.490 58.200 -0.082 0.000 0.835 24 S CB 1.562 64.678 63.200 -0.140 0.000 1.122 24 S HN 0.426 nan 8.310 nan 0.000 0.462 25 L N 1.584 122.782 121.223 -0.041 0.000 1.848 25 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 25 L C 1.167 178.023 176.870 -0.023 0.000 1.106 25 L CA 1.662 56.486 54.840 -0.026 0.000 0.906 25 L CB -0.675 41.373 42.059 -0.019 0.000 0.914 25 L HN 0.875 nan 8.230 nan 0.000 0.476 26 Q N -1.439 118.350 119.800 -0.019 0.000 2.306 26 Q HA 0.371 4.711 4.340 -0.000 0.000 0.241 26 Q C 0.351 176.341 176.000 -0.017 0.000 0.948 26 Q CA 0.581 56.377 55.803 -0.012 0.000 0.886 26 Q CB 0.896 29.629 28.738 -0.008 0.000 1.227 26 Q HN 0.730 nan 8.270 nan 0.000 0.457 27 G N 1.749 110.548 108.800 -0.001 0.000 2.144 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 27 G C -0.080 174.845 174.900 0.041 0.000 0.988 27 G CA 0.254 45.358 45.100 0.006 0.000 0.659 27 G HN 0.580 nan 8.290 nan 0.000 0.522 28 E N -0.647 119.589 120.200 0.060 0.000 2.803 28 E HA 0.795 5.145 4.350 -0.000 0.000 0.250 28 E C 0.853 177.525 176.600 0.120 0.000 1.102 28 E CA 0.622 57.116 56.400 0.158 0.000 1.017 28 E CB 0.837 30.597 29.700 0.101 0.000 1.346 28 E HN 1.839 nan 8.360 nan 0.000 0.532 29 A N -0.363 122.517 122.820 0.101 0.000 2.108 29 A HA 0.243 4.563 4.320 -0.000 0.000 0.270 29 A C 0.314 177.910 177.584 0.019 0.000 1.390 29 A CA 1.039 53.098 52.037 0.036 0.000 0.729 29 A CB -2.171 16.843 19.000 0.025 0.000 1.185 29 A HN 1.094 nan 8.150 nan 0.000 0.318 30 G N 1.346 110.135 108.800 -0.018 0.000 2.936 30 G HA2 0.545 4.505 3.960 -0.000 0.000 0.227 30 G HA3 0.545 4.505 3.960 -0.000 0.000 0.227 30 G C -0.029 174.833 174.900 -0.064 0.000 3.708 30 G CA 0.588 45.673 45.100 -0.025 0.000 0.519 30 G HN 0.991 nan 8.290 nan 0.000 0.369 31 D N 0.100 120.449 120.400 -0.084 0.000 3.950 31 D HA -0.254 4.386 4.640 -0.000 0.000 0.421 31 D C 0.652 176.870 176.300 -0.137 0.000 0.630 31 D CA 1.994 55.938 54.000 -0.094 0.000 1.436 31 D CB -0.198 40.574 40.800 -0.047 0.000 0.636 31 D HN 0.521 nan 8.370 nan 0.000 0.381 32 K N -0.554 119.802 120.400 -0.074 0.000 2.525 32 K HA 0.514 4.834 4.320 -0.000 0.000 0.254 32 K C 0.281 176.908 176.600 0.045 0.000 0.934 32 K CA -0.372 55.896 56.287 -0.031 0.000 0.802 32 K CB 2.759 35.255 32.500 -0.007 0.000 1.295 32 K HN 0.085 nan 8.250 nan 0.000 0.433 33 V N -0.057 119.932 119.914 0.126 0.000 3.368 33 V HA 0.091 4.211 4.120 -0.000 0.000 0.255 33 V C -0.428 175.722 176.094 0.093 0.000 1.466 33 V CA -0.240 62.134 62.300 0.124 0.000 1.095 33 V CB -0.225 31.706 31.823 0.179 0.000 0.899 33 V HN 0.920 nan 8.190 nan 0.000 0.440 34 E N 1.111 121.377 120.200 0.109 0.000 7.597 34 E HA -0.099 4.251 4.350 -0.000 0.000 0.453 34 E C -1.247 175.384 176.600 0.051 0.000 0.390 34 E CA 0.204 56.650 56.400 0.077 0.000 0.710 34 E CB -0.334 29.400 29.700 0.056 0.000 0.966 34 E HN 0.169 nan 8.360 nan 0.000 0.263 35 L N 1.622 122.872 121.223 0.045 0.000 2.505 35 L HA 0.733 5.073 4.340 -0.000 0.000 0.259 35 L C -1.099 175.786 176.870 0.024 0.000 0.952 35 L CA -0.517 54.332 54.840 0.015 0.000 0.840 35 L CB 2.062 44.111 42.059 -0.018 0.000 1.358 35 L HN 0.698 nan 8.230 nan 0.000 0.409 36 K N 1.578 121.976 120.400 -0.003 0.000 2.617 36 K HA 0.918 5.238 4.320 -0.000 0.000 0.293 36 K C -0.955 175.583 176.600 -0.102 0.000 1.034 36 K CA 0.429 56.699 56.287 -0.028 0.000 0.884 36 K CB 2.090 34.599 32.500 0.014 0.000 1.541 36 K HN 0.766 nan 8.250 nan 0.000 0.409 37 A N -0.268 122.417 122.820 -0.226 0.000 2.032 37 A HA 0.577 4.897 4.320 -0.000 0.000 0.169 37 A C -1.190 176.124 177.584 -0.450 0.000 1.369 37 A CA 0.041 51.930 52.037 -0.245 0.000 2.498 37 A CB -0.469 18.429 19.000 -0.171 0.000 2.850 37 A HN 0.554 nan 8.150 nan 0.000 1.174 38 L N -3.017 117.928 121.223 -0.462 0.000 2.391 38 L HA 1.009 5.349 4.340 -0.000 0.000 0.266 38 L C -0.495 175.918 176.870 -0.760 0.000 1.035 38 L CA -0.920 53.592 54.840 -0.547 0.000 0.877 38 L CB 0.790 42.729 42.059 -0.199 0.000 1.504 38 L HN 0.446 nan 8.230 nan 0.000 0.503 39 F N -2.216 117.786 119.950 0.086 0.000 2.691 39 F HA 0.765 5.292 4.527 -0.000 0.000 0.334 39 F C 0.485 176.341 175.800 0.094 0.000 1.107 39 F CA -0.567 57.492 58.000 0.097 0.000 0.991 39 F CB 1.682 40.802 39.000 0.200 0.000 1.400 39 F HN 0.145 nan 8.300 nan 0.000 0.503 40 V N -1.013 119.001 119.914 0.165 0.000 3.359 40 V HA 0.362 4.482 4.120 -0.000 0.000 0.204 40 V C 0.467 176.181 176.094 -0.633 0.000 1.410 40 V CA 0.468 62.718 62.300 -0.085 0.000 1.303 40 V CB 0.674 32.473 31.823 -0.041 0.000 1.198 40 V HN 0.841 nan 8.190 nan 0.000 0.531 41 G N -1.092 107.357 108.800 -0.586 0.000 2.491 41 G HA2 0.579 4.539 3.960 -0.000 0.000 0.327 41 G HA3 0.579 4.539 3.960 -0.000 0.000 0.327 41 G C 0.451 174.891 174.900 -0.766 0.000 1.189 41 G CA 0.418 45.104 45.100 -0.690 0.000 0.956 41 G HN 0.573 nan 8.290 nan 0.000 0.491 42 G N -1.337 107.227 108.800 -0.393 0.000 4.120 42 G HA2 0.355 4.315 3.960 -0.000 0.000 0.195 42 G HA3 0.355 4.315 3.960 -0.000 0.000 0.195 42 G C 0.649 175.632 174.900 0.137 0.000 1.420 42 G CA 1.687 46.809 45.100 0.037 0.000 0.981 42 G HN 1.029 nan 8.290 nan 0.000 0.496 43 E N -1.660 118.642 120.200 0.171 0.000 4.120 43 E HA -0.301 4.049 4.350 -0.000 0.000 0.191 43 E C 0.957 177.695 176.600 0.231 0.000 1.227 43 E CA 2.315 58.820 56.400 0.175 0.000 2.327 43 E CB -1.301 28.495 29.700 0.160 0.000 1.820 43 E HN 0.641 nan 8.360 nan 0.000 0.383 44 Q N -2.036 117.913 119.800 0.247 0.000 0.711 44 Q HA -0.174 4.166 4.340 -0.000 0.000 0.342 44 Q C -0.408 175.714 176.000 0.204 0.000 1.068 44 Q CA 1.903 57.822 55.803 0.194 0.000 0.397 44 Q CB -1.928 26.920 28.738 0.183 0.000 5.352 44 Q HN 0.644 nan 8.270 nan 0.000 0.379 45 T N 1.542 116.206 114.554 0.182 0.000 3.859 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.251 45 T C 0.416 175.215 174.700 0.166 0.000 1.079 45 T CA 0.586 62.788 62.100 0.169 0.000 1.151 45 T CB -0.734 68.228 68.868 0.157 0.000 1.173 45 T HN 0.458 nan 8.240 nan 0.000 0.885 46 V N 1.847 121.800 119.914 0.066 0.000 5.616 46 V HA -0.203 3.917 4.120 -0.000 0.000 0.301 46 V C -0.066 175.805 176.094 -0.372 0.000 0.564 46 V CA 0.934 63.155 62.300 -0.133 0.000 0.653 46 V CB -2.171 29.516 31.823 -0.228 0.000 0.372 46 V HN 0.825 nan 8.190 nan 0.000 1.029 47 F N -0.333 119.656 119.950 0.065 0.000 2.526 47 F HA 0.527 5.054 4.527 -0.000 0.000 0.379 47 F C 0.850 176.705 175.800 0.092 0.000 1.506 47 F CA -0.004 58.030 58.000 0.056 0.000 1.076 47 F CB 1.081 40.099 39.000 0.030 0.000 1.746 47 F HN 0.196 nan 8.300 nan 0.000 0.520 48 G N 0.789 109.735 108.800 0.244 0.000 2.922 48 G HA2 0.272 4.232 3.960 -0.000 0.000 0.335 48 G HA3 0.272 4.232 3.960 -0.000 0.000 0.335 48 G C 0.745 175.803 174.900 0.263 0.000 1.016 48 G CA -0.200 45.075 45.100 0.292 0.000 1.306 48 G HN 0.141 nan 8.290 nan 0.000 0.465 49 E N 1.501 121.869 120.200 0.280 0.000 2.072 49 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 49 E C 0.819 177.548 176.600 0.216 0.000 0.985 49 E CA 1.768 58.291 56.400 0.206 0.000 0.801 49 E CB 0.464 30.251 29.700 0.145 0.000 0.750 49 E HN 0.797 nan 8.360 nan 0.000 0.452 50 D N -2.233 118.387 120.400 0.367 0.000 4.892 50 D HA 0.406 5.046 4.640 -0.000 0.000 0.286 50 D C -0.153 176.353 176.300 0.344 0.000 1.827 50 D CA 0.044 54.211 54.000 0.278 0.000 1.031 50 D CB 0.030 40.949 40.800 0.197 0.000 1.740 50 D HN -0.011 nan 8.370 nan 0.000 0.658 51 A N -0.771 122.264 122.820 0.359 0.000 2.431 51 A HA 0.627 4.947 4.320 -0.000 0.000 0.221 51 A C 1.123 178.866 177.584 0.265 0.000 1.291 51 A CA 0.592 52.803 52.037 0.290 0.000 1.135 51 A CB -0.203 18.836 19.000 0.066 0.000 1.095 51 A HN 0.537 nan 8.150 nan 0.000 0.461 52 G N 0.673 109.611 108.800 0.231 0.000 2.557 52 G HA2 0.071 4.031 3.960 -0.000 0.000 0.213 52 G HA3 0.071 4.031 3.960 -0.000 0.000 0.213 52 G C 0.974 175.942 174.900 0.114 0.000 1.221 52 G CA 0.426 45.606 45.100 0.133 0.000 0.832 52 G HN 0.315 nan 8.290 nan 0.000 0.556 53 K N 0.527 120.963 120.400 0.060 0.000 2.665 53 K HA 0.131 4.451 4.320 -0.000 0.000 0.214 53 K C -0.536 176.019 176.600 -0.076 0.000 1.032 53 K CA -0.316 55.963 56.287 -0.013 0.000 1.198 53 K CB -0.116 32.348 32.500 -0.061 0.000 0.941 53 K HN 0.306 nan 8.250 nan 0.000 0.491 54 Y N 1.413 121.770 120.300 0.094 0.000 2.570 54 Y HA -0.067 4.483 4.550 -0.000 0.000 0.336 54 Y C 1.069 177.109 175.900 0.234 0.000 1.284 54 Y CA 0.295 58.494 58.100 0.164 0.000 1.761 54 Y CB -0.368 38.189 38.460 0.163 0.000 1.724 54 Y HN 0.224 nan 8.280 nan 0.000 0.455 55 T N -4.289 110.402 114.554 0.229 0.000 2.681 55 T HA 0.303 4.653 4.350 -0.000 0.000 0.156 55 T C 0.838 175.637 174.700 0.166 0.000 0.786 55 T CA 0.300 62.526 62.100 0.211 0.000 1.081 55 T CB 0.209 69.109 68.868 0.054 0.000 2.148 55 T HN 0.049 nan 8.240 nan 0.000 0.363 56 V N 1.115 121.067 119.914 0.064 0.000 0.679 56 V HA -0.246 3.874 4.120 -0.000 0.000 0.092 56 V C 0.050 176.181 176.094 0.061 0.000 0.966 56 V CA 2.051 64.368 62.300 0.029 0.000 3.136 56 V CB -1.984 29.829 31.823 -0.017 0.000 0.296 56 V HN 1.055 nan 8.190 nan 0.000 0.258 57 Q N 1.004 120.851 119.800 0.078 0.000 2.214 57 Q HA 0.758 5.098 4.340 -0.000 0.000 0.251 57 Q C -0.095 176.048 176.000 0.238 0.000 0.936 57 Q CA 0.426 56.285 55.803 0.095 0.000 0.894 57 Q CB 1.734 30.491 28.738 0.033 0.000 1.252 57 Q HN 1.027 nan 8.270 nan 0.000 0.448 58 A N 1.419 124.373 122.820 0.224 0.000 2.320 58 A HA 0.575 4.895 4.320 -0.000 0.000 0.334 58 A C -0.736 176.989 177.584 0.234 0.000 1.147 58 A CA -0.596 51.665 52.037 0.373 0.000 0.820 58 A CB 0.838 19.965 19.000 0.212 0.000 1.218 58 A HN 0.725 nan 8.150 nan 0.000 0.482 59 E N 1.125 121.505 120.200 0.301 0.000 2.325 59 E HA 0.294 4.644 4.350 -0.000 0.000 0.248 59 E C -1.138 175.544 176.600 0.137 0.000 0.912 59 E CA -0.681 55.778 56.400 0.099 0.000 0.782 59 E CB 2.051 31.700 29.700 -0.085 0.000 1.264 59 E HN 0.404 nan 8.360 nan 0.000 0.417 60 V N 5.081 125.053 119.914 0.097 0.000 2.420 60 V HA -0.004 4.116 4.120 -0.000 0.000 0.274 60 V C 0.395 176.532 176.094 0.071 0.000 1.003 60 V CA 0.053 62.403 62.300 0.084 0.000 1.092 60 V CB -0.229 31.630 31.823 0.059 0.000 1.002 60 V HN 0.478 nan 8.190 nan 0.000 0.473 61 V N 4.646 124.611 119.914 0.085 0.000 3.556 61 V HA 0.710 4.830 4.120 -0.000 0.000 0.292 61 V C 0.157 176.299 176.094 0.080 0.000 1.030 61 V CA -0.501 61.846 62.300 0.080 0.000 1.009 61 V CB 1.189 33.068 31.823 0.094 0.000 1.242 61 V HN 0.828 nan 8.190 nan 0.000 0.431 62 E N -0.511 119.741 120.200 0.088 0.000 2.396 62 E HA 0.673 5.023 4.350 -0.000 0.000 0.251 62 E C -1.196 175.498 176.600 0.156 0.000 0.949 62 E CA -0.488 55.967 56.400 0.092 0.000 0.834 62 E CB 1.158 30.893 29.700 0.060 0.000 1.309 62 E HN 1.077 nan 8.360 nan 0.000 0.405 63 H N -0.939 118.148 119.070 0.029 0.000 3.235 63 H HA 0.415 4.971 4.556 -0.000 0.000 0.324 63 H C -0.115 175.225 175.328 0.020 0.000 1.059 63 H CA -0.207 55.857 56.048 0.027 0.000 1.497 63 H CB 0.252 30.028 29.762 0.022 0.000 1.986 63 H HN 0.507 nan 8.280 nan 0.000 0.444 64 G N 3.123 111.741 108.800 -0.305 0.000 2.820 64 G HA2 0.028 3.988 3.960 -0.000 0.000 0.158 64 G HA3 0.028 3.988 3.960 -0.000 0.000 0.158 64 G C 0.730 175.321 174.900 -0.516 0.000 1.715 64 G CA 0.004 44.907 45.100 -0.329 0.000 1.057 64 G HN 0.550 nan 8.290 nan 0.000 0.525 65 R N -0.730 119.637 120.500 -0.221 0.000 2.040 65 R HA 0.345 4.686 4.340 -0.000 0.000 0.209 65 R C 0.392 176.679 176.300 -0.022 0.000 1.281 65 R CA 1.126 57.145 56.100 -0.134 0.000 1.064 65 R CB 0.190 30.447 30.300 -0.072 0.000 0.950 65 R HN 0.817 nan 8.270 nan 0.000 0.462 66 G N 1.477 110.272 108.800 -0.009 0.000 2.169 66 G HA2 0.098 4.058 3.960 -0.000 0.000 0.286 66 G HA3 0.098 4.058 3.960 -0.000 0.000 0.286 66 G C -1.820 173.080 174.900 -0.000 0.000 1.742 66 G CA -0.726 44.374 45.100 -0.001 0.000 0.904 66 G HN 0.036 nan 8.290 nan 0.000 0.735 67 K N 2.301 122.709 120.400 0.014 0.000 2.385 67 K HA 0.504 4.824 4.320 -0.000 0.000 0.229 67 K C 1.025 177.656 176.600 0.051 0.000 1.089 67 K CA -0.478 55.831 56.287 0.035 0.000 1.060 67 K CB -0.469 32.067 32.500 0.060 0.000 1.698 67 K HN 0.726 nan 8.250 nan 0.000 0.469 68 K N 0.052 120.470 120.400 0.030 0.000 2.004 68 K HA -0.300 4.020 4.320 -0.000 0.000 0.330 68 K C -0.337 176.308 176.600 0.076 0.000 1.691 68 K CA 1.617 57.923 56.287 0.032 0.000 0.727 68 K CB -0.719 31.785 32.500 0.007 0.000 0.956 68 K HN 0.442 nan 8.250 nan 0.000 0.826 69 I N -0.972 119.650 120.570 0.086 0.000 2.746 69 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 69 I C -1.557 174.651 176.117 0.152 0.000 1.600 69 I CA -0.294 61.115 61.300 0.182 0.000 1.019 69 I CB 1.290 39.392 38.000 0.169 0.000 1.426 69 I HN 0.490 nan 8.210 nan 0.000 0.460 70 Y N 7.404 127.755 120.300 0.085 0.000 2.603 70 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 70 Y C 0.897 176.819 175.900 0.037 0.000 1.272 70 Y CA 0.142 58.273 58.100 0.051 0.000 1.891 70 Y CB -0.237 38.252 38.460 0.048 0.000 1.910 70 Y HN 0.413 nan 8.280 nan 0.000 0.432 71 I N 2.828 123.446 120.570 0.081 0.000 2.710 71 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 71 I C 0.209 176.312 176.117 -0.022 0.000 1.181 71 I CA 0.236 61.560 61.300 0.040 0.000 1.430 71 I CB 0.334 38.341 38.000 0.011 0.000 1.367 71 I HN 0.505 nan 8.210 nan 0.000 0.577 72 R N 4.857 125.303 120.500 -0.091 0.000 2.909 72 R HA 0.447 4.787 4.340 -0.000 0.000 0.262 72 R C -0.481 175.638 176.300 -0.301 0.000 1.095 72 R CA -0.533 55.421 56.100 -0.243 0.000 0.965 72 R CB 1.038 31.086 30.300 -0.420 0.000 1.300 72 R HN 0.493 nan 8.270 nan 0.000 0.442 73 K N -0.769 119.396 120.400 -0.392 0.000 2.344 73 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 73 K C -1.022 175.470 176.600 -0.180 0.000 1.132 73 K CA 0.268 56.419 56.287 -0.227 0.000 0.935 73 K CB 0.133 32.568 32.500 -0.108 0.000 1.089 73 K HN 0.391 nan 8.250 nan 0.000 0.496 74 Y N 0.507 120.820 120.300 0.022 0.000 2.524 74 Y HA -0.286 4.264 4.550 -0.000 0.000 0.021 74 Y C -0.746 175.163 175.900 0.015 0.000 1.721 74 Y CA 0.025 58.137 58.100 0.020 0.000 1.407 74 Y CB -0.856 37.621 38.460 0.028 0.000 2.054 74 Y HN 0.166 nan 8.280 nan 0.000 0.256 75 K N 0.085 120.592 120.400 0.179 0.000 2.569 75 K HA 0.946 5.266 4.320 -0.000 0.000 0.259 75 K C -1.503 175.146 176.600 0.082 0.000 0.932 75 K CA -0.979 55.368 56.287 0.100 0.000 0.833 75 K CB 2.771 35.305 32.500 0.056 0.000 1.340 75 K HN 0.551 nan 8.250 nan 0.000 0.429 76 S N -0.252 115.485 115.700 0.061 0.000 2.543 76 S HA 0.895 5.365 4.470 -0.000 0.000 0.274 76 S C -1.374 173.249 174.600 0.037 0.000 1.149 76 S CA -0.323 57.904 58.200 0.045 0.000 0.866 76 S CB 2.008 65.231 63.200 0.039 0.000 1.111 76 S HN 1.225 nan 8.310 nan 0.000 0.457 77 G N 0.545 109.365 108.800 0.033 0.000 2.308 77 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 77 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 77 G C -2.112 172.812 174.900 0.041 0.000 1.722 77 G CA -0.563 44.559 45.100 0.036 0.000 0.924 77 G HN 0.879 nan 8.290 nan 0.000 0.732 78 V N 1.804 121.745 119.914 0.045 0.000 2.409 78 V HA 0.624 4.744 4.120 -0.000 0.000 0.290 78 V C 0.323 176.465 176.094 0.080 0.000 1.017 78 V CA -0.378 61.952 62.300 0.050 0.000 0.841 78 V CB 1.235 33.078 31.823 0.034 0.000 1.003 78 V HN 1.542 nan 8.190 nan 0.000 0.426 79 Q N 3.371 123.220 119.800 0.081 0.000 2.436 79 Q HA -0.238 4.102 4.340 -0.000 0.000 0.362 79 Q C -1.048 175.061 176.000 0.182 0.000 1.423 79 Q CA 1.663 57.522 55.803 0.093 0.000 1.014 79 Q CB -1.257 27.523 28.738 0.071 0.000 1.177 79 Q HN 0.970 nan 8.270 nan 0.000 0.324 80 Y N 0.190 120.492 120.300 0.004 0.000 2.046 80 Y HA 0.360 4.910 4.550 -0.000 0.000 0.063 80 Y C -0.779 175.124 175.900 0.004 0.000 1.056 80 Y CA 0.108 58.211 58.100 0.004 0.000 1.712 80 Y CB 0.094 38.557 38.460 0.004 0.000 1.069 80 Y HN 0.393 nan 8.280 nan 0.000 0.176 81 R N 1.158 121.871 120.500 0.355 0.000 2.771 81 R HA 0.628 4.968 4.340 -0.000 0.000 0.274 81 R C -1.903 174.488 176.300 0.153 0.000 0.987 81 R CA -0.845 55.375 56.100 0.200 0.000 0.908 81 R CB 1.851 32.316 30.300 0.275 0.000 1.213 81 R HN 0.273 nan 8.270 nan 0.000 0.468 82 R N 2.700 123.251 120.500 0.086 0.000 2.255 82 R HA 0.417 4.757 4.340 -0.000 0.000 0.326 82 R C -0.223 176.104 176.300 0.045 0.000 0.986 82 R CA -0.554 55.581 56.100 0.059 0.000 0.847 82 R CB 1.056 31.379 30.300 0.039 0.000 1.111 82 R HN 0.630 nan 8.270 nan 0.000 0.452 83 R N 0.460 120.984 120.500 0.040 0.000 3.015 83 R HA 0.580 4.920 4.340 -0.000 0.000 0.258 83 R C -1.085 175.228 176.300 0.020 0.000 1.172 83 R CA -0.186 55.930 56.100 0.027 0.000 1.003 83 R CB -0.472 29.846 30.300 0.030 0.000 1.326 83 R HN 0.676 nan 8.270 nan 0.000 0.449 84 T N -3.147 111.413 114.554 0.010 0.000 0.541 84 T HA 0.132 4.482 4.350 -0.000 0.000 0.774 84 T C 0.209 174.907 174.700 -0.003 0.000 0.992 84 T CA 0.524 62.628 62.100 0.006 0.000 4.077 84 T CB -1.414 67.477 68.868 0.038 0.000 2.303 84 T HN 1.931 nan 8.240 nan 0.000 0.398 85 G N 1.318 110.099 108.800 -0.031 0.000 2.318 85 G HA2 0.475 4.435 3.960 -0.000 0.000 0.306 85 G HA3 0.475 4.435 3.960 -0.000 0.000 0.306 85 G C -1.528 173.312 174.900 -0.101 0.000 1.696 85 G CA -0.658 44.438 45.100 -0.007 0.000 0.905 85 G HN 1.259 nan 8.290 nan 0.000 0.700 86 H N 1.701 120.843 119.070 0.120 0.000 3.093 86 H HA 0.243 4.799 4.556 -0.000 0.000 0.311 86 H C 0.630 176.052 175.328 0.157 0.000 1.294 86 H CA -0.687 55.421 56.048 0.100 0.000 1.628 86 H CB 1.258 31.046 29.762 0.043 0.000 1.874 86 H HN 0.755 nan 8.280 nan 0.000 0.574 87 R N 1.340 122.022 120.500 0.304 0.000 2.545 87 R HA -0.138 4.202 4.340 -0.000 0.000 0.269 87 R C 0.454 176.917 176.300 0.271 0.000 0.970 87 R CA 0.655 56.924 56.100 0.282 0.000 1.096 87 R CB 0.606 31.012 30.300 0.176 0.000 0.889 87 R HN 0.580 nan 8.270 nan 0.000 0.422 88 Q N 3.445 123.432 119.800 0.311 0.000 2.472 88 Q HA 0.019 4.359 4.340 -0.000 0.000 0.227 88 Q C -0.307 175.822 176.000 0.215 0.000 1.156 88 Q CA -0.271 55.683 55.803 0.253 0.000 0.924 88 Q CB 0.476 29.398 28.738 0.307 0.000 1.354 88 Q HN 0.505 nan 8.270 nan 0.000 0.525 89 N N 3.254 122.064 118.700 0.184 0.000 2.501 89 N HA -0.047 4.693 4.740 -0.000 0.000 0.195 89 N C -0.195 175.432 175.510 0.195 0.000 1.213 89 N CA 0.154 53.301 53.050 0.161 0.000 0.864 89 N CB -0.016 38.539 38.487 0.113 0.000 0.999 89 N HN 0.479 nan 8.380 nan 0.000 0.454 90 F N 1.170 121.159 119.950 0.066 0.000 2.650 90 F HA -0.138 4.389 4.527 -0.000 0.000 0.355 90 F C 1.807 177.645 175.800 0.063 0.000 1.163 90 F CA 0.877 58.912 58.000 0.059 0.000 1.374 90 F CB 0.765 39.803 39.000 0.063 0.000 1.065 90 F HN -0.090 nan 8.300 nan 0.000 0.616 91 T N 2.952 117.218 114.554 -0.479 0.000 3.087 91 T HA 0.352 4.702 4.350 -0.000 0.000 0.237 91 T C 0.491 175.037 174.700 -0.257 0.000 0.990 91 T CA 0.495 62.427 62.100 -0.281 0.000 1.160 91 T CB -0.428 68.285 68.868 -0.258 0.000 0.923 91 T HN 1.062 nan 8.240 nan 0.000 0.442 92 A N 1.780 124.255 122.820 -0.575 0.000 1.977 92 A HA -0.122 4.198 4.320 -0.000 0.000 0.256 92 A C 0.438 178.009 177.584 -0.022 0.000 1.365 92 A CA -0.002 51.940 52.037 -0.160 0.000 0.721 92 A CB -2.417 16.717 19.000 0.223 0.000 1.192 92 A HN 0.547 nan 8.150 nan 0.000 0.289 93 I N 0.757 121.311 120.570 -0.026 0.000 3.184 93 I HA 0.148 4.318 4.170 -0.000 0.000 0.216 93 I C 1.695 177.853 176.117 0.069 0.000 1.293 93 I CA 0.632 61.957 61.300 0.041 0.000 0.817 93 I CB 0.221 38.288 38.000 0.112 0.000 1.690 93 I HN 0.739 nan 8.210 nan 0.000 0.944 94 K N 0.397 120.840 120.400 0.072 0.000 2.362 94 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 94 K C -0.128 176.527 176.600 0.092 0.000 1.198 94 K CA 0.038 56.368 56.287 0.073 0.000 0.908 94 K CB 0.702 33.231 32.500 0.048 0.000 1.236 94 K HN 0.418 nan 8.250 nan 0.000 0.487 95 I N 3.448 124.078 120.570 0.101 0.000 8.182 95 I HA -0.277 3.893 4.170 -0.000 0.000 0.126 95 I C 0.876 177.049 176.117 0.093 0.000 1.835 95 I CA 0.125 61.498 61.300 0.122 0.000 2.072 95 I CB -1.208 36.883 38.000 0.152 0.000 3.753 95 I HN 0.358 nan 8.210 nan 0.000 0.180 96 L N 5.074 126.339 121.223 0.068 0.000 1.970 96 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 96 L C 1.565 178.474 176.870 0.065 0.000 1.071 96 L CA 2.942 57.816 54.840 0.056 0.000 0.751 96 L CB -0.983 41.098 42.059 0.038 0.000 0.889 96 L HN 1.165 nan 8.230 nan 0.000 0.432 97 G N 0.204 109.045 108.800 0.069 0.000 2.825 97 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 97 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 97 G C -0.714 174.212 174.900 0.044 0.000 1.362 97 G CA 0.167 45.306 45.100 0.065 0.000 0.975 97 G HN 0.549 nan 8.290 nan 0.000 0.594 98 I N 1.874 122.464 120.570 0.033 0.000 2.685 98 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 98 I C 0.550 176.666 176.117 -0.001 0.000 1.292 98 I CA -1.127 60.183 61.300 0.016 0.000 1.050 98 I CB 1.575 39.585 38.000 0.016 0.000 1.301 98 I HN 0.985 nan 8.210 nan 0.000 0.425 99 Q N 5.483 125.273 119.800 -0.017 0.000 2.450 99 Q HA 0.334 4.674 4.340 -0.000 0.000 0.294 99 Q C -0.326 175.649 176.000 -0.042 0.000 1.129 99 Q CA 0.013 55.791 55.803 -0.042 0.000 0.970 99 Q CB 0.696 29.404 28.738 -0.052 0.000 1.294 99 Q HN 0.747 nan 8.270 nan 0.000 0.453 100 G N 0.000 108.761 108.800 -0.065 0.000 5.446 100 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925