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 2v49_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.600 174.600 -0.000 0.000 1.055 8 S CA 0.000 58.207 58.200 0.011 0.000 1.107 8 S CB 0.000 63.219 63.200 0.032 0.000 0.593 9 G N 1.474 110.262 108.800 -0.019 0.000 2.706 9 G HA2 0.650 4.610 3.960 0.000 0.000 0.307 9 G HA3 0.650 4.610 3.960 0.000 0.000 0.307 9 G C -0.698 174.176 174.900 -0.043 0.000 1.307 9 G CA 0.067 45.152 45.100 -0.025 0.000 0.790 9 G HN 0.232 nan 8.290 nan 0.000 0.503 10 K N -2.718 117.650 120.400 -0.052 0.000 3.152 10 K HA 0.381 4.701 4.320 0.000 0.000 0.247 10 K C 0.156 176.708 176.600 -0.080 0.000 2.313 10 K CA -0.477 55.769 56.287 -0.067 0.000 1.484 10 K CB 0.236 32.700 32.500 -0.060 0.000 2.590 10 K HN 0.520 nan 8.250 nan 0.000 0.508 11 R N 0.441 120.887 120.500 -0.090 0.000 3.169 11 R HA -0.111 4.229 4.340 0.000 0.000 0.589 11 R C -2.352 173.887 176.300 -0.102 0.000 0.903 11 R CA 0.797 56.814 56.100 -0.138 0.000 1.755 11 R CB -2.336 27.855 30.300 -0.181 0.000 1.999 11 R HN 0.385 nan 8.270 nan 0.000 0.586 12 P HA -0.322 nan 4.420 nan 0.000 0.226 12 P C 1.165 178.497 177.300 0.055 0.000 1.080 12 P CA 2.582 65.672 63.100 -0.017 0.000 0.916 12 P CB -0.106 31.595 31.700 0.002 0.000 0.661 13 I N -2.470 118.094 120.570 -0.010 0.000 6.419 13 I HA 0.374 4.544 4.170 0.000 0.000 0.208 13 I C 0.381 176.454 176.117 -0.075 0.000 0.866 13 I CA 0.068 61.314 61.300 -0.091 0.000 1.629 13 I CB 0.234 38.090 38.000 -0.239 0.000 1.340 13 I HN -0.180 nan 8.210 nan 0.000 0.452 14 V N -0.025 119.831 119.914 -0.097 0.000 3.174 14 V HA 0.630 4.750 4.120 0.000 0.000 0.280 14 V C 0.008 176.052 176.094 -0.084 0.000 1.554 14 V CA -0.524 61.731 62.300 -0.075 0.000 1.016 14 V CB 0.967 32.752 31.823 -0.065 0.000 1.197 14 V HN 1.060 nan 8.190 nan 0.000 0.453 15 A N 4.056 126.833 122.820 -0.071 0.000 2.196 15 A HA 0.105 4.425 4.320 0.000 0.000 0.761 15 A C 0.366 177.882 177.584 -0.112 0.000 1.393 15 A CA 1.188 53.177 52.037 -0.079 0.000 2.211 15 A CB -0.392 18.570 19.000 -0.062 0.000 1.345 15 A HN 1.518 nan 8.150 nan 0.000 0.753 16 N N -1.609 117.002 118.700 -0.149 0.000 2.269 16 N HA 0.536 5.276 4.740 0.000 0.000 0.304 16 N C -0.606 174.767 175.510 -0.229 0.000 1.072 16 N CA -0.150 52.763 53.050 -0.229 0.000 0.802 16 N CB 1.934 40.196 38.487 -0.375 0.000 1.348 16 N HN 0.698 nan 8.380 nan 0.000 0.484 17 S N 1.367 116.949 115.700 -0.196 0.000 2.694 17 S HA 0.565 5.035 4.470 0.000 0.000 0.278 17 S C -0.043 174.472 174.600 -0.142 0.000 1.152 17 S CA -0.738 57.383 58.200 -0.131 0.000 1.010 17 S CB 0.744 63.895 63.200 -0.082 0.000 1.104 17 S HN 0.582 nan 8.310 nan 0.000 0.547 18 I N 1.402 121.948 120.570 -0.040 0.000 2.497 18 I HA 0.277 4.447 4.170 0.000 0.000 0.284 18 I C -1.510 174.623 176.117 0.026 0.000 1.060 18 I CA -0.495 60.825 61.300 0.033 0.000 1.071 18 I CB 1.803 39.872 38.000 0.115 0.000 1.216 18 I HN 0.661 nan 8.210 nan 0.000 0.442 19 Q N 6.210 126.025 119.800 0.024 0.000 2.340 19 Q HA 0.550 4.890 4.340 0.000 0.000 0.268 19 Q C -0.691 175.323 176.000 0.024 0.000 1.031 19 Q CA -0.955 54.858 55.803 0.016 0.000 0.804 19 Q CB 1.755 30.494 28.738 0.002 0.000 1.286 19 Q HN 0.395 nan 8.270 nan 0.000 0.448 20 R N 1.199 121.711 120.500 0.020 0.000 2.873 20 R HA 0.146 4.486 4.340 0.000 0.000 0.267 20 R C -0.059 176.251 176.300 0.016 0.000 1.009 20 R CA -0.317 55.794 56.100 0.018 0.000 1.152 20 R CB 0.135 30.442 30.300 0.013 0.000 1.047 20 R HN 0.468 nan 8.270 nan 0.000 0.470 21 R N 0.842 121.351 120.500 0.015 0.000 2.402 21 R HA 0.190 4.530 4.340 0.000 0.000 0.290 21 R C -0.667 175.638 176.300 0.009 0.000 1.321 21 R CA -0.623 55.485 56.100 0.013 0.000 1.283 21 R CB 0.469 30.779 30.300 0.015 0.000 1.111 21 R HN 0.853 nan 8.270 nan 0.000 0.578 22 G N 4.814 113.619 108.800 0.007 0.000 2.428 22 G HA2 0.023 3.983 3.960 0.000 0.000 0.290 22 G HA3 0.023 3.983 3.960 0.000 0.000 0.290 22 G C -0.397 174.506 174.900 0.005 0.000 0.996 22 G CA -0.202 44.901 45.100 0.006 0.000 1.406 22 G HN 0.307 nan 8.290 nan 0.000 0.445 23 K N 1.212 121.615 120.400 0.005 0.000 2.276 23 K HA 0.561 4.881 4.320 0.000 0.000 0.285 23 K C 0.040 176.642 176.600 0.003 0.000 1.062 23 K CA -0.190 56.099 56.287 0.004 0.000 0.918 23 K CB 1.717 34.220 32.500 0.004 0.000 1.055 23 K HN 0.527 nan 8.250 nan 0.000 0.477 24 A N 2.892 125.714 122.820 0.003 0.000 2.422 24 A HA 0.418 4.738 4.320 0.000 0.000 0.302 24 A C 0.258 177.843 177.584 0.002 0.000 1.041 24 A CA -0.640 51.398 52.037 0.002 0.000 0.708 24 A CB 1.174 20.175 19.000 0.002 0.000 1.257 24 A HN 0.644 nan 8.150 nan 0.000 0.414 25 K N 0.936 121.338 120.400 0.002 0.000 2.353 25 K HA 0.054 4.374 4.320 0.000 0.000 0.195 25 K C 0.973 177.574 176.600 0.002 0.000 1.031 25 K CA 0.402 56.690 56.287 0.002 0.000 1.079 25 K CB 0.187 32.688 32.500 0.002 0.000 0.857 25 K HN 0.920 nan 8.250 nan 0.000 0.535 26 R N 0.841 121.342 120.500 0.001 0.000 3.123 26 R HA -0.320 4.020 4.340 0.000 0.000 0.696 26 R C 0.433 176.734 176.300 0.001 0.000 0.241 26 R CA 2.007 58.108 56.100 0.001 0.000 2.129 26 R CB -0.634 29.666 30.300 0.001 0.000 0.689 26 R HN 0.177 nan 8.270 nan 0.000 0.677 27 E N -2.279 117.922 120.200 0.001 0.000 2.349 27 E HA 0.170 4.520 4.350 0.000 0.000 0.230 27 E C 0.694 177.295 176.600 0.001 0.000 1.073 27 E CA 0.147 56.548 56.400 0.001 0.000 1.635 27 E CB 1.215 30.916 29.700 0.001 0.000 3.361 27 E HN 0.748 nan 8.360 nan 0.000 1.066 28 G N -0.198 108.602 108.800 0.001 0.000 3.594 28 G HA2 0.288 4.248 3.960 0.000 0.000 0.107 28 G HA3 0.288 4.248 3.960 0.000 0.000 0.107 28 G C 0.706 175.607 174.900 0.001 0.000 1.307 28 G CA 0.344 45.444 45.100 0.001 0.000 1.089 28 G HN 0.687 nan 8.290 nan 0.000 0.364 29 G N -1.328 107.472 108.800 0.001 0.000 2.192 29 G HA2 0.022 3.982 3.960 0.000 0.000 0.193 29 G HA3 0.022 3.982 3.960 0.000 0.000 0.193 29 G C 0.638 175.538 174.900 0.001 0.000 0.999 29 G CA 0.761 45.862 45.100 0.001 0.000 0.659 29 G HN 1.561 nan 8.290 nan 0.000 0.503 30 V N -0.603 119.311 119.914 0.001 0.000 3.426 30 V HA 0.510 4.630 4.120 0.000 0.000 0.279 30 V C 1.834 177.928 176.094 0.001 0.000 1.544 30 V CA 1.552 63.852 62.300 0.001 0.000 1.017 30 V CB 0.710 32.534 31.823 0.001 0.000 0.821 30 V HN 0.704 nan 8.190 nan 0.000 0.432 31 G N -0.127 108.673 108.800 0.001 0.000 2.639 31 G HA2 0.344 4.304 3.960 0.000 0.000 0.201 31 G HA3 0.344 4.304 3.960 0.000 0.000 0.201 31 G C 0.356 175.257 174.900 0.001 0.000 1.260 31 G CA 0.211 45.311 45.100 0.001 0.000 0.749 31 G HN 0.331 nan 8.290 nan 0.000 0.611 32 K N -0.763 119.637 120.400 0.001 0.000 2.250 32 K HA 0.382 4.702 4.320 0.000 0.000 0.261 32 K C -0.120 176.480 176.600 0.001 0.000 1.047 32 K CA -0.845 55.442 56.287 0.001 0.000 0.884 32 K CB 2.120 34.621 32.500 0.001 0.000 1.476 32 K HN 0.086 nan 8.250 nan 0.000 0.445 33 K N 0.654 121.055 120.400 0.001 0.000 2.634 33 K HA -0.079 4.241 4.320 0.000 0.000 0.291 33 K C -0.435 176.166 176.600 0.001 0.000 1.011 33 K CA 1.406 57.694 56.287 0.001 0.000 0.858 33 K CB -0.036 32.465 32.500 0.001 0.000 0.826 33 K HN 0.625 nan 8.250 nan 0.000 0.672 34 T N -0.805 113.750 114.554 0.001 0.000 3.353 34 T HA 0.146 4.497 4.350 0.000 0.000 0.420 34 T C -1.530 173.171 174.700 0.001 0.000 1.673 34 T CA -0.122 61.978 62.100 0.001 0.000 1.085 34 T CB 0.221 69.090 68.868 0.001 0.000 1.616 34 T HN 0.883 nan 8.240 nan 0.000 0.467 35 T N 1.493 116.048 114.554 0.001 0.000 2.896 35 T HA 0.775 5.125 4.350 0.000 0.000 0.297 35 T C 0.479 175.180 174.700 0.002 0.000 1.108 35 T CA 0.030 62.131 62.100 0.001 0.000 1.004 35 T CB 1.710 70.579 68.868 0.001 0.000 1.159 35 T HN 1.315 nan 8.240 nan 0.000 0.499 36 G N 1.788 110.589 108.800 0.002 0.000 2.360 36 G HA2 0.455 4.415 3.960 0.000 0.000 0.279 36 G HA3 0.455 4.415 3.960 0.000 0.000 0.279 36 G C 1.068 175.969 174.900 0.002 0.000 1.189 36 G CA -0.562 44.539 45.100 0.002 0.000 0.941 36 G HN 1.022 nan 8.290 nan 0.000 0.445 37 I N 0.469 121.041 120.570 0.002 0.000 3.251 37 I HA 0.342 4.512 4.170 0.000 0.000 0.277 37 I C 0.734 176.852 176.117 0.002 0.000 1.268 37 I CA 0.181 61.483 61.300 0.002 0.000 1.449 37 I CB -0.025 37.976 38.000 0.002 0.000 1.083 37 I HN 0.469 nan 8.210 nan 0.000 0.464 38 S N 0.808 116.509 115.700 0.003 0.000 2.686 38 S HA 0.359 4.829 4.470 0.000 0.000 0.272 38 S C -2.080 172.522 174.600 0.004 0.000 0.937 38 S CA -0.657 57.545 58.200 0.003 0.000 1.009 38 S CB 0.623 63.825 63.200 0.003 0.000 1.276 38 S HN 0.626 nan 8.310 nan 0.000 0.459 39 K N 1.834 122.236 120.400 0.005 0.000 2.774 39 K HA 0.538 4.858 4.320 0.000 0.000 0.283 39 K C -1.667 174.937 176.600 0.007 0.000 1.050 39 K CA -0.742 55.549 56.287 0.006 0.000 0.872 39 K CB 1.135 33.639 32.500 0.006 0.000 1.434 39 K HN 0.994 nan 8.250 nan 0.000 0.372 40 R N 0.820 121.326 120.500 0.010 0.000 2.752 40 R HA 0.419 4.759 4.340 0.000 0.000 0.271 40 R C -0.906 175.404 176.300 0.017 0.000 1.026 40 R CA -0.861 55.245 56.100 0.011 0.000 0.901 40 R CB 1.302 31.607 30.300 0.008 0.000 1.243 40 R HN 0.665 nan 8.270 nan 0.000 0.463 41 R N 2.319 122.831 120.500 0.020 0.000 2.484 41 R HA 0.004 4.344 4.340 0.000 0.000 0.293 41 R C -0.183 176.146 176.300 0.049 0.000 1.023 41 R CA 0.447 56.567 56.100 0.034 0.000 1.037 41 R CB 0.505 30.825 30.300 0.033 0.000 0.951 41 R HN 0.574 nan 8.270 nan 0.000 0.418 42 Q N 2.105 121.945 119.800 0.067 0.000 2.378 42 Q HA 0.251 4.591 4.340 0.000 0.000 0.276 42 Q C -1.378 174.728 176.000 0.176 0.000 1.083 42 Q CA -0.779 55.081 55.803 0.094 0.000 0.856 42 Q CB 1.520 30.295 28.738 0.062 0.000 1.383 42 Q HN 0.486 nan 8.270 nan 0.000 0.458 43 Y N 3.001 123.298 120.300 -0.005 0.000 2.712 43 Y HA 0.342 4.892 4.550 0.000 0.000 0.328 43 Y C -2.113 173.783 175.900 -0.008 0.000 0.995 43 Y CA -2.517 55.579 58.100 -0.007 0.000 1.283 43 Y CB 1.276 39.732 38.460 -0.006 0.000 1.092 43 Y HN 0.324 nan 8.280 nan 0.000 0.519 44 P HA 0.107 nan 4.420 nan 0.000 0.241 44 P C -0.678 176.515 177.300 -0.178 0.000 1.780 44 P CA -0.036 63.008 63.100 -0.093 0.000 1.111 44 P CB 0.194 31.852 31.700 -0.070 0.000 1.852 45 N N 2.711 121.312 118.700 -0.164 0.000 2.479 45 N HA 0.093 4.833 4.740 0.000 0.000 0.257 45 N C 0.504 175.947 175.510 -0.112 0.000 1.232 45 N CA -0.170 52.773 53.050 -0.177 0.000 0.920 45 N CB 0.737 39.169 38.487 -0.092 0.000 1.105 45 N HN 0.191 nan 8.380 nan 0.000 0.444 46 L N 0.525 121.678 121.223 -0.116 0.000 2.452 46 L HA 0.159 4.500 4.340 0.000 0.000 0.267 46 L C 1.042 177.873 176.870 -0.064 0.000 1.188 46 L CA -0.242 54.543 54.840 -0.092 0.000 0.821 46 L CB -0.226 41.770 42.059 -0.105 0.000 1.102 46 L HN 0.330 nan 8.230 nan 0.000 0.470 47 Q N 1.269 121.036 119.800 -0.055 0.000 3.141 47 Q HA 0.076 4.416 4.340 0.000 0.000 0.304 47 Q C -0.256 175.728 176.000 -0.027 0.000 1.305 47 Q CA 0.087 55.870 55.803 -0.033 0.000 0.929 47 Q CB -0.768 27.957 28.738 -0.022 0.000 1.701 47 Q HN 0.599 nan 8.270 nan 0.000 0.483 48 K N -0.641 119.741 120.400 -0.029 0.000 2.339 48 K HA 0.312 4.632 4.320 0.000 0.000 0.260 48 K C -0.730 175.870 176.600 -0.000 0.000 0.989 48 K CA 0.007 56.282 56.287 -0.020 0.000 0.888 48 K CB 0.541 33.029 32.500 -0.019 0.000 0.983 48 K HN 0.164 nan 8.250 nan 0.000 0.515 49 V N 1.163 121.084 119.914 0.011 0.000 2.852 49 V HA 0.143 4.263 4.120 0.000 0.000 0.256 49 V C -1.469 174.649 176.094 0.040 0.000 1.816 49 V CA -1.001 61.315 62.300 0.026 0.000 0.898 49 V CB 1.642 33.483 31.823 0.030 0.000 1.373 49 V HN 0.940 nan 8.190 nan 0.000 0.447 50 R N 2.432 122.960 120.500 0.047 0.000 2.758 50 R HA 0.964 5.304 4.340 0.000 0.000 0.265 50 R C -1.472 174.870 176.300 0.070 0.000 1.016 50 R CA -0.724 55.414 56.100 0.064 0.000 1.040 50 R CB 2.044 32.376 30.300 0.053 0.000 1.152 50 R HN 0.417 nan 8.270 nan 0.000 0.503 51 V N 1.289 121.252 119.914 0.081 0.000 2.808 51 V HA 0.311 4.431 4.120 0.000 0.000 0.308 51 V C 0.293 176.370 176.094 -0.028 0.000 1.099 51 V CA -1.009 61.314 62.300 0.039 0.000 0.920 51 V CB 1.978 33.818 31.823 0.028 0.000 1.014 51 V HN 0.783 nan 8.190 nan 0.000 0.425 52 R N 2.106 122.575 120.500 -0.053 0.000 2.029 52 R HA 0.467 4.808 4.340 0.000 0.000 0.210 52 R C 0.476 176.661 176.300 -0.192 0.000 1.272 52 R CA 0.708 56.752 56.100 -0.093 0.000 0.998 52 R CB -0.141 30.131 30.300 -0.047 0.000 0.823 52 R HN 0.468 nan 8.270 nan 0.000 0.481 53 V N -0.834 118.992 119.914 -0.147 0.000 3.713 53 V HA -0.057 4.063 4.120 0.000 0.000 0.529 53 V C -1.101 174.883 176.094 -0.183 0.000 0.682 53 V CA 0.429 62.619 62.300 -0.184 0.000 2.089 53 V CB -0.089 31.505 31.823 -0.383 0.000 2.494 53 V HN 0.766 nan 8.190 nan 0.000 0.516 54 A N 2.456 125.194 122.820 -0.138 0.000 2.594 54 A HA 0.955 5.275 4.320 0.000 0.000 0.291 54 A C 0.558 178.087 177.584 -0.091 0.000 1.105 54 A CA 0.318 52.286 52.037 -0.116 0.000 0.694 54 A CB 1.963 20.922 19.000 -0.070 0.000 1.291 54 A HN 2.441 nan 8.150 nan 0.000 0.410 55 G N -1.357 107.394 108.800 -0.081 0.000 3.155 55 G HA2 0.394 4.354 3.960 0.000 0.000 0.193 55 G HA3 0.394 4.354 3.960 0.000 0.000 0.193 55 G C 0.359 175.233 174.900 -0.043 0.000 1.215 55 G CA 1.253 46.320 45.100 -0.055 0.000 0.917 55 G HN 1.389 nan 8.290 nan 0.000 0.756 56 Q N -0.962 118.807 119.800 -0.052 0.000 1.466 56 Q HA 0.143 4.483 4.340 0.000 0.000 0.156 56 Q C -0.156 175.817 176.000 -0.045 0.000 0.637 56 Q CA 0.855 56.634 55.803 -0.040 0.000 0.669 56 Q CB 0.348 29.066 28.738 -0.034 0.000 1.155 56 Q HN -0.010 nan 8.270 nan 0.000 0.356 57 E N 0.259 120.420 120.200 -0.066 0.000 2.606 57 E HA -0.001 4.349 4.350 0.000 0.000 0.351 57 E C -0.762 175.786 176.600 -0.086 0.000 1.025 57 E CA 0.173 56.532 56.400 -0.069 0.000 1.121 57 E CB -1.177 28.497 29.700 -0.044 0.000 1.155 57 E HN 0.396 nan 8.360 nan 0.000 0.442 58 I N 0.616 121.102 120.570 -0.139 0.000 3.080 58 I HA 0.407 4.577 4.170 0.000 0.000 0.213 58 I C 0.747 176.766 176.117 -0.164 0.000 1.298 58 I CA 0.677 61.872 61.300 -0.174 0.000 0.726 58 I CB 0.841 38.651 38.000 -0.315 0.000 1.751 58 I HN 0.272 nan 8.210 nan 0.000 0.957 59 T N 2.791 117.242 114.554 -0.171 0.000 4.158 59 T HA 0.262 4.612 4.350 0.000 0.000 0.284 59 T C -0.779 173.985 174.700 0.107 0.000 0.649 59 T CA -0.460 61.602 62.100 -0.065 0.000 0.927 59 T CB -0.849 68.012 68.868 -0.011 0.000 1.172 59 T HN 0.241 nan 8.240 nan 0.000 0.479 60 F N 2.231 122.150 119.950 -0.051 0.000 2.406 60 F HA 0.492 5.019 4.527 0.000 0.000 0.327 60 F C 1.438 177.222 175.800 -0.028 0.000 1.153 60 F CA -1.154 56.820 58.000 -0.044 0.000 1.218 60 F CB 0.969 39.929 39.000 -0.067 0.000 1.215 60 F HN 0.296 nan 8.300 nan 0.000 0.570 61 R N 2.434 123.010 120.500 0.127 0.000 3.194 61 R HA 0.287 4.627 4.340 0.000 0.000 0.306 61 R C -0.949 175.351 176.300 -0.001 0.000 1.347 61 R CA -0.327 55.802 56.100 0.048 0.000 1.540 61 R CB 0.520 30.833 30.300 0.021 0.000 1.352 61 R HN 0.534 nan 8.270 nan 0.000 0.621 62 V N 1.492 121.421 119.914 0.025 0.000 3.178 62 V HA 0.176 4.296 4.120 0.000 0.000 0.306 62 V C 1.095 177.190 176.094 0.002 0.000 1.107 62 V CA 0.829 63.133 62.300 0.007 0.000 1.195 62 V CB 0.930 32.792 31.823 0.065 0.000 0.993 62 V HN 0.758 nan 8.190 nan 0.000 0.493 63 A N 4.500 127.314 122.820 -0.011 0.000 3.447 63 A HA 0.607 4.927 4.320 0.000 0.000 0.142 63 A C 1.478 179.058 177.584 -0.006 0.000 1.271 63 A CA 1.262 53.273 52.037 -0.043 0.000 1.067 63 A CB -0.847 18.079 19.000 -0.124 0.000 1.324 63 A HN 1.712 nan 8.150 nan 0.000 0.654 64 A N -3.102 119.712 122.820 -0.010 0.000 1.803 64 A HA 0.292 4.612 4.320 0.000 0.000 0.202 64 A C 2.129 179.742 177.584 0.048 0.000 1.802 64 A CA 1.273 53.322 52.037 0.020 0.000 1.096 64 A CB -1.048 17.952 19.000 0.000 0.000 1.046 64 A HN 1.263 nan 8.150 nan 0.000 0.568 65 S N 0.619 116.330 115.700 0.019 0.000 2.407 65 S HA -0.242 4.228 4.470 0.000 0.000 0.235 65 S C 0.944 175.711 174.600 0.278 0.000 1.036 65 S CA 1.771 60.025 58.200 0.089 0.000 1.013 65 S CB -0.868 62.331 63.200 -0.002 0.000 0.820 65 S HN 0.708 nan 8.310 nan 0.000 0.476 66 H N -0.064 119.012 119.070 0.009 0.000 2.490 66 H HA 0.430 4.986 4.556 0.000 0.000 0.285 66 H C 0.732 176.082 175.328 0.036 0.000 1.127 66 H CA -0.365 55.691 56.048 0.014 0.000 0.993 66 H CB -0.050 29.706 29.762 -0.009 0.000 1.653 66 H HN 0.336 nan 8.280 nan 0.000 0.557 67 I N 1.733 122.403 120.570 0.166 0.000 2.361 67 I HA -0.118 4.052 4.170 0.000 0.000 0.251 67 I C -0.820 175.415 176.117 0.198 0.000 1.133 67 I CA 0.272 61.666 61.300 0.156 0.000 1.413 67 I CB -0.981 37.102 38.000 0.138 0.000 1.073 67 I HN 0.321 nan 8.210 nan 0.000 0.424 68 P HA -0.044 nan 4.420 nan 0.000 0.336 68 P C 0.677 178.069 177.300 0.154 0.000 1.435 68 P CA 0.380 63.585 63.100 0.174 0.000 0.860 68 P CB 0.373 32.125 31.700 0.086 0.000 2.095 69 K N -2.008 118.444 120.400 0.087 0.000 11.179 69 K HA -0.260 4.060 4.320 0.000 0.000 0.530 69 K C 1.804 178.472 176.600 0.114 0.000 0.396 69 K CA 2.428 58.745 56.287 0.049 0.000 1.922 69 K CB -2.613 29.875 32.500 -0.020 0.000 0.793 69 K HN 0.091 nan 8.250 nan 0.000 1.249 70 V N -0.422 119.572 119.914 0.134 0.000 2.285 70 V HA -0.379 3.741 4.120 0.000 0.000 0.260 70 V C 2.063 178.188 176.094 0.052 0.000 1.089 70 V CA 2.768 65.170 62.300 0.170 0.000 1.082 70 V CB -0.634 31.265 31.823 0.127 0.000 0.681 70 V HN 0.402 nan 8.190 nan 0.000 0.452 71 Y N -0.126 120.236 120.300 0.103 0.000 2.243 71 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 71 Y C 2.580 178.507 175.900 0.044 0.000 1.124 71 Y CA 1.288 59.422 58.100 0.056 0.000 1.159 71 Y CB -0.303 38.178 38.460 0.034 0.000 1.008 71 Y HN 0.254 nan 8.280 nan 0.000 0.527 72 E N -0.050 120.267 120.200 0.194 0.000 2.219 72 E HA -0.238 4.112 4.350 0.000 0.000 0.198 72 E C 1.873 178.524 176.600 0.085 0.000 0.998 72 E CA 1.090 57.556 56.400 0.111 0.000 0.818 72 E CB -0.265 29.479 29.700 0.073 0.000 0.741 72 E HN 0.341 nan 8.360 nan 0.000 0.477 73 L N 0.020 121.299 121.223 0.094 0.000 2.072 73 L HA -0.154 4.186 4.340 0.000 0.000 0.205 73 L C 2.267 179.171 176.870 0.056 0.000 1.079 73 L CA 1.038 55.929 54.840 0.084 0.000 0.752 73 L CB -0.255 41.891 42.059 0.146 0.000 0.906 73 L HN -0.036 nan 8.230 nan 0.000 0.436 74 V N -0.554 119.385 119.914 0.041 0.000 2.546 74 V HA -0.232 3.888 4.120 0.000 0.000 0.254 74 V C 1.543 177.660 176.094 0.038 0.000 1.076 74 V CA 1.182 63.489 62.300 0.012 0.000 1.087 74 V CB -0.811 31.024 31.823 0.020 0.000 0.674 74 V HN 0.420 nan 8.190 nan 0.000 0.470 75 E N 0.280 120.515 120.200 0.059 0.000 2.322 75 E HA 0.051 4.401 4.350 0.000 0.000 0.195 75 E C 1.090 177.709 176.600 0.032 0.000 1.198 75 E CA 0.061 56.489 56.400 0.047 0.000 1.132 75 E CB -0.086 29.645 29.700 0.052 0.000 1.213 75 E HN 0.476 nan 8.360 nan 0.000 0.450 76 R N 0.362 120.878 120.500 0.026 0.000 1.996 76 R HA 0.614 4.954 4.340 0.000 0.000 0.120 76 R C -0.103 176.204 176.300 0.013 0.000 1.829 76 R CA -0.115 55.996 56.100 0.019 0.000 1.637 76 R CB -0.704 29.609 30.300 0.021 0.000 1.313 76 R HN -0.017 nan 8.270 nan 0.000 0.487 77 A N 1.182 124.007 122.820 0.009 0.000 2.432 77 A HA -0.017 4.303 4.320 0.000 0.000 0.684 77 A C -1.168 176.420 177.584 0.006 0.000 0.151 77 A CA -0.158 51.882 52.037 0.005 0.000 0.058 77 A CB -1.222 17.780 19.000 0.004 0.000 3.959 77 A HN 0.329 nan 8.150 nan 0.000 0.546 78 K N 1.420 121.823 120.400 0.005 0.000 2.842 78 K HA 0.555 4.875 4.320 0.000 0.000 0.176 78 K C 0.612 177.214 176.600 0.003 0.000 1.080 78 K CA 0.482 56.772 56.287 0.005 0.000 0.954 78 K CB 1.191 33.695 32.500 0.007 0.000 1.203 78 K HN 2.284 nan 8.250 nan 0.000 0.611 79 G N 2.501 111.302 108.800 0.002 0.000 2.172 79 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 79 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 79 G C -0.443 174.457 174.900 0.001 0.000 0.743 79 G CA 0.188 45.288 45.100 0.001 0.000 1.146 79 G HN 0.366 nan 8.290 nan 0.000 0.327 80 L N 0.975 122.198 121.223 -0.001 0.000 2.370 80 L HA 0.808 5.148 4.340 0.000 0.000 0.266 80 L C 0.396 177.264 176.870 -0.004 0.000 1.002 80 L CA -1.078 53.761 54.840 -0.002 0.000 0.818 80 L CB 2.265 44.322 42.059 -0.004 0.000 1.325 80 L HN 0.383 nan 8.230 nan 0.000 0.418 81 K N 0.561 120.958 120.400 -0.004 0.000 2.250 81 K HA 0.442 4.762 4.320 0.000 0.000 0.261 81 K C -1.261 175.335 176.600 -0.006 0.000 1.047 81 K CA -1.269 55.014 56.287 -0.005 0.000 0.884 81 K CB 1.490 33.988 32.500 -0.004 0.000 1.476 81 K HN 0.300 nan 8.250 nan 0.000 0.445 82 L N 2.915 124.134 121.223 -0.006 0.000 2.980 82 L HA -0.143 4.197 4.340 0.000 0.000 0.297 82 L C 0.587 177.454 176.870 -0.004 0.000 1.024 82 L CA 1.279 56.115 54.840 -0.006 0.000 1.118 82 L CB -0.662 41.394 42.059 -0.005 0.000 1.559 82 L HN 0.765 nan 8.230 nan 0.000 0.427 83 E N 2.640 122.837 120.200 -0.005 0.000 2.502 83 E HA 0.391 4.741 4.350 0.000 0.000 0.206 83 E C 1.097 177.695 176.600 -0.003 0.000 0.821 83 E CA 0.685 57.083 56.400 -0.002 0.000 1.354 83 E CB 0.166 29.866 29.700 -0.000 0.000 1.336 83 E HN 0.634 nan 8.360 nan 0.000 0.675 84 G N 1.658 110.454 108.800 -0.007 0.000 4.257 84 G HA2 -0.371 3.589 3.960 0.000 0.000 0.270 84 G HA3 -0.371 3.589 3.960 0.000 0.000 0.270 84 G C 1.097 175.993 174.900 -0.007 0.000 1.717 84 G CA 0.285 45.380 45.100 -0.008 0.000 1.170 84 G HN 0.272 nan 8.290 nan 0.000 0.642 85 L N 1.019 122.244 121.223 0.004 0.000 1.963 85 L HA 0.025 4.365 4.340 0.000 0.000 0.220 85 L C 2.339 179.219 176.870 0.016 0.000 1.076 85 L CA 2.343 57.193 54.840 0.016 0.000 0.772 85 L CB -1.316 40.757 42.059 0.023 0.000 0.892 85 L HN 1.510 nan 8.230 nan 0.000 0.435 86 S N 0.168 115.877 115.700 0.014 0.000 3.367 86 S HA -0.119 4.351 4.470 0.000 0.000 0.375 86 S C -1.069 173.551 174.600 0.033 0.000 0.962 86 S CA 0.660 58.868 58.200 0.014 0.000 1.229 86 S CB -0.492 62.705 63.200 -0.004 0.000 0.905 86 S HN 0.424 nan 8.310 nan 0.000 0.482 87 P HA 0.087 nan 4.420 nan 0.000 0.219 87 P C 1.277 178.655 177.300 0.130 0.000 1.129 87 P CA 0.684 63.870 63.100 0.143 0.000 0.910 87 P CB -0.030 31.774 31.700 0.173 0.000 0.853 88 K N 1.342 121.787 120.400 0.074 0.000 2.002 88 K HA -0.124 4.196 4.320 0.000 0.000 0.209 88 K C 1.664 178.290 176.600 0.044 0.000 1.048 88 K CA 1.419 57.734 56.287 0.048 0.000 0.930 88 K CB -1.199 31.318 32.500 0.028 0.000 0.714 88 K HN 0.068 nan 8.250 nan 0.000 0.438 89 E N 1.832 122.054 120.200 0.037 0.000 2.492 89 E HA -0.168 4.182 4.350 0.000 0.000 0.204 89 E C 1.399 178.022 176.600 0.039 0.000 1.073 89 E CA 0.871 57.289 56.400 0.030 0.000 0.887 89 E CB -0.307 29.406 29.700 0.022 0.000 0.813 89 E HN 0.510 nan 8.360 nan 0.000 0.562 90 I N -0.525 120.083 120.570 0.063 0.000 3.739 90 I HA 0.080 4.250 4.170 0.000 0.000 0.272 90 I C 1.757 177.928 176.117 0.090 0.000 1.167 90 I CA 0.116 61.470 61.300 0.090 0.000 1.386 90 I CB -0.876 37.213 38.000 0.148 0.000 1.490 90 I HN -0.020 nan 8.210 nan 0.000 0.452 91 K N 1.260 121.711 120.400 0.085 0.000 2.504 91 K HA -0.072 4.248 4.320 0.000 0.000 0.195 91 K C 1.385 177.988 176.600 0.004 0.000 1.036 91 K CA 0.706 57.003 56.287 0.017 0.000 0.984 91 K CB 0.139 32.628 32.500 -0.019 0.000 0.788 91 K HN 0.009 nan 8.250 nan 0.000 0.488 92 K N 0.689 121.099 120.400 0.018 0.000 2.358 92 K HA 0.008 4.328 4.320 0.000 0.000 0.197 92 K C 0.351 176.957 176.600 0.010 0.000 1.025 92 K CA 0.405 56.697 56.287 0.010 0.000 1.104 92 K CB 0.704 33.211 32.500 0.012 0.000 0.855 92 K HN 0.081 nan 8.250 nan 0.000 0.531 93 E N 0.370 120.580 120.200 0.016 0.000 2.569 93 E HA 0.041 4.391 4.350 0.000 0.000 0.205 93 E C 0.231 176.837 176.600 0.011 0.000 1.006 93 E CA -0.320 56.089 56.400 0.014 0.000 0.985 93 E CB -0.073 29.639 29.700 0.020 0.000 1.060 93 E HN 0.021 nan 8.360 nan 0.000 0.460 94 L N 1.263 122.489 121.223 0.005 0.000 2.468 94 L HA 0.248 4.588 4.340 0.000 0.000 0.253 94 L C 0.625 177.491 176.870 -0.007 0.000 1.237 94 L CA -0.057 54.781 54.840 -0.005 0.000 0.823 94 L CB 0.207 42.255 42.059 -0.019 0.000 1.124 94 L HN 0.099 nan 8.230 nan 0.000 0.504 95 L N 0.969 122.184 121.223 -0.013 0.000 2.488 95 L HA 0.643 4.983 4.340 0.000 0.000 0.249 95 L C 0.285 177.148 176.870 -0.012 0.000 1.151 95 L CA -0.295 54.538 54.840 -0.013 0.000 0.806 95 L CB 0.501 42.547 42.059 -0.021 0.000 1.261 95 L HN 0.721 nan 8.230 nan 0.000 0.484 96 K N 0.000 120.394 120.400 -0.010 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543