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 3js7_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSAPIAKVTG PSTGAVGRNI EFSGKDSKDE DGKIVSYDWD FGDGATSRGK DATA SEQUENCE NSVHAYKKAG TYNVTLKVTD DKGATATESF TIEIKNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 -1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 0 S N -0.703 114.987 115.700 -0.015 0.000 2.489 0 S HA 0.460 4.945 4.470 0.026 0.000 0.228 0 S C 1.264 175.848 174.600 -0.026 0.000 0.995 0 S CA 1.226 59.415 58.200 -0.019 0.000 0.934 0 S CB -0.109 63.080 63.200 -0.018 0.000 0.771 0 S HN 1.763 nan 8.310 nan 0.000 0.522 1 A N 3.469 126.273 122.820 -0.026 0.000 2.340 1 A HA 0.638 4.973 4.320 0.026 0.000 0.268 1 A C -2.132 175.429 177.584 -0.038 0.000 1.100 1 A CA -1.820 50.196 52.037 -0.035 0.000 0.803 1 A CB 0.001 18.980 19.000 -0.034 0.000 1.043 1 A HN 0.349 nan 8.150 nan 0.000 0.488 2 P HA 0.280 nan 4.420 nan 0.000 0.272 2 P C -0.803 176.468 177.300 -0.048 0.000 1.240 2 P CA 0.087 63.153 63.100 -0.057 0.000 0.791 2 P CB 0.574 32.219 31.700 -0.092 0.000 0.978 3 I N 0.506 121.055 120.570 -0.034 0.000 2.382 3 I HA 0.361 4.547 4.170 0.026 0.000 0.285 3 I C 0.414 176.521 176.117 -0.018 0.000 1.007 3 I CA -0.904 60.384 61.300 -0.019 0.000 1.142 3 I CB 1.416 39.417 38.000 0.000 0.000 1.289 3 I HN 0.295 nan 8.210 nan 0.000 0.453 4 A N 7.696 130.497 122.820 -0.032 0.000 2.366 4 A HA 0.611 4.946 4.320 0.026 0.000 0.272 4 A C -0.299 177.296 177.584 0.018 0.000 1.135 4 A CA -0.377 51.639 52.037 -0.035 0.000 0.804 4 A CB 0.419 19.366 19.000 -0.089 0.000 1.064 4 A HN 0.572 nan 8.150 nan 0.000 0.499 5 K N 1.893 122.328 120.400 0.058 0.000 2.443 5 K HA 0.525 4.861 4.320 0.026 0.000 0.252 5 K C -1.556 175.141 176.600 0.162 0.000 0.933 5 K CA -0.573 55.780 56.287 0.110 0.000 0.792 5 K CB 2.275 34.843 32.500 0.113 0.000 1.185 5 K HN 0.385 nan 8.250 nan 0.000 0.425 6 V N 2.436 122.488 119.914 0.230 0.000 2.409 6 V HA 0.333 4.469 4.120 0.026 0.000 0.291 6 V C -0.212 176.073 176.094 0.318 0.000 1.020 6 V CA -0.626 61.869 62.300 0.326 0.000 0.848 6 V CB 1.705 33.759 31.823 0.384 0.000 0.990 6 V HN 0.701 nan 8.190 nan 0.000 0.430 7 T N 3.827 118.516 114.554 0.225 0.000 2.794 7 T HA 0.821 5.186 4.350 0.026 0.000 0.280 7 T C 0.334 174.986 174.700 -0.080 0.000 0.987 7 T CA -0.181 61.998 62.100 0.132 0.000 0.993 7 T CB 1.616 70.554 68.868 0.116 0.000 0.939 7 T HN 1.101 nan 8.240 nan 0.000 0.449 8 G N 3.022 111.705 108.800 -0.195 0.000 2.488 8 G HA2 0.668 4.644 3.960 0.026 0.000 0.301 8 G HA3 0.668 4.644 3.960 0.026 0.000 0.301 8 G C -3.270 171.635 174.900 0.009 0.000 1.339 8 G CA -0.984 43.874 45.100 -0.404 0.000 0.803 8 G HN 0.526 nan 8.290 nan 0.000 0.482 9 P HA 0.260 nan 4.420 nan 0.000 0.288 9 P C 0.866 178.422 177.300 0.427 0.000 1.267 9 P CA -0.206 63.002 63.100 0.181 0.000 0.815 9 P CB 1.896 33.608 31.700 0.020 0.000 0.989 10 S N 0.816 116.706 115.700 0.317 0.000 2.481 10 S HA 0.001 4.486 4.470 0.026 0.000 0.231 10 S C 0.875 175.573 174.600 0.163 0.000 0.996 10 S CA 0.821 59.146 58.200 0.209 0.000 0.942 10 S CB -0.983 62.258 63.200 0.068 0.000 0.768 10 S HN 0.743 nan 8.310 nan 0.000 0.520 11 T N -2.945 111.692 114.554 0.139 0.000 2.883 11 T HA 0.786 5.151 4.350 0.026 0.000 0.296 11 T C -0.275 174.475 174.700 0.083 0.000 1.117 11 T CA -0.321 61.837 62.100 0.096 0.000 1.006 11 T CB 1.672 70.574 68.868 0.056 0.000 1.191 11 T HN 0.587 nan 8.240 nan 0.000 0.508 12 G N -0.599 108.242 108.800 0.068 0.000 2.600 12 G HA2 0.765 4.741 3.960 0.026 0.000 0.293 12 G HA3 0.765 4.741 3.960 0.026 0.000 0.293 12 G C -1.642 173.287 174.900 0.049 0.000 1.408 12 G CA -0.470 44.662 45.100 0.052 0.000 0.782 12 G HN 1.157 nan 8.290 nan 0.000 0.482 13 A N -0.500 122.345 122.820 0.042 0.000 2.355 13 A HA 0.767 5.102 4.320 0.026 0.000 0.324 13 A C 0.142 177.758 177.584 0.053 0.000 1.117 13 A CA -0.533 51.527 52.037 0.039 0.000 0.785 13 A CB 1.544 20.555 19.000 0.018 0.000 1.254 13 A HN 1.466 nan 8.150 nan 0.000 0.453 14 V N 1.708 121.657 119.914 0.059 0.000 2.681 14 V HA 0.293 4.428 4.120 0.026 0.000 0.306 14 V C 1.733 177.840 176.094 0.022 0.000 1.077 14 V CA 2.185 64.523 62.300 0.064 0.000 1.224 14 V CB 0.159 32.017 31.823 0.059 0.000 0.879 14 V HN 2.106 nan 8.190 nan 0.000 0.494 15 G N 4.023 112.822 108.800 -0.002 0.000 2.212 15 G HA2 -0.237 3.739 3.960 0.026 0.000 0.266 15 G HA3 -0.237 3.739 3.960 0.026 0.000 0.266 15 G C 0.273 175.130 174.900 -0.071 0.000 0.978 15 G CA 0.079 45.149 45.100 -0.050 0.000 0.632 15 G HN 0.592 nan 8.290 nan 0.000 0.537 16 R N 0.532 121.001 120.500 -0.052 0.000 2.349 16 R HA 0.386 4.741 4.340 0.026 0.000 0.299 16 R C -0.054 176.181 176.300 -0.107 0.000 1.027 16 R CA -1.243 54.817 56.100 -0.067 0.000 0.958 16 R CB 0.112 30.388 30.300 -0.041 0.000 1.047 16 R HN 0.180 nan 8.270 nan 0.000 0.468 17 N N 2.222 120.843 118.700 -0.132 0.000 2.452 17 N HA 0.063 4.818 4.740 0.026 0.000 0.266 17 N C -0.367 175.036 175.510 -0.178 0.000 1.209 17 N CA 0.315 53.261 53.050 -0.174 0.000 0.929 17 N CB 0.392 38.785 38.487 -0.155 0.000 1.063 17 N HN 0.312 nan 8.380 nan 0.000 0.472 18 I N 1.276 121.716 120.570 -0.217 0.000 2.378 18 I HA 0.219 4.404 4.170 0.026 0.000 0.291 18 I C 0.686 176.511 176.117 -0.486 0.000 0.992 18 I CA -0.624 60.487 61.300 -0.316 0.000 1.154 18 I CB 1.217 39.072 38.000 -0.240 0.000 1.315 18 I HN 0.431 nan 8.210 nan 0.000 0.448 19 E N 6.103 125.993 120.200 -0.516 0.000 2.200 19 E HA 0.448 4.814 4.350 0.026 0.000 0.283 19 E C -1.603 174.549 176.600 -0.747 0.000 1.015 19 E CA -0.336 55.782 56.400 -0.471 0.000 0.819 19 E CB 0.844 30.371 29.700 -0.288 0.000 1.081 19 E HN 0.312 nan 8.360 nan 0.000 0.397 20 F N 1.992 121.737 119.950 -0.343 0.000 2.508 20 F HA 0.359 4.898 4.527 0.020 0.000 0.325 20 F C 0.375 175.947 175.800 -0.380 0.000 1.090 20 F CA -0.730 57.010 58.000 -0.432 0.000 0.945 20 F CB 2.248 40.839 39.000 -0.681 0.000 1.156 20 F HN 0.236 nan 8.300 nan 0.000 0.463 21 S N 0.549 116.307 115.700 0.096 0.000 2.521 21 S HA 0.632 5.118 4.470 0.026 0.000 0.295 21 S C 0.358 175.231 174.600 0.454 0.000 1.098 21 S CA -0.285 58.037 58.200 0.203 0.000 0.999 21 S CB 1.457 64.704 63.200 0.077 0.000 1.034 21 S HN 0.881 nan 8.310 nan 0.000 0.483 22 G N 3.420 112.499 108.800 0.465 0.000 3.393 22 G HA2 0.082 4.057 3.960 0.026 0.000 0.255 22 G HA3 0.082 4.057 3.960 0.026 0.000 0.255 22 G C 1.256 176.265 174.900 0.182 0.000 1.097 22 G CA -0.201 45.090 45.100 0.318 0.000 0.780 22 G HN 0.713 nan 8.290 nan 0.000 0.540 23 K N 0.864 121.322 120.400 0.097 0.000 2.209 23 K HA -0.097 4.239 4.320 0.026 0.000 0.204 23 K C 0.541 177.202 176.600 0.102 0.000 1.048 23 K CA 1.231 57.552 56.287 0.058 0.000 0.940 23 K CB -0.085 32.430 32.500 0.025 0.000 0.729 23 K HN 0.077 nan 8.250 nan 0.000 0.451 24 D N 1.367 121.836 120.400 0.115 0.000 2.340 24 D HA 0.047 4.702 4.640 0.026 0.000 0.220 24 D C -0.088 176.277 176.300 0.107 0.000 1.039 24 D CA 0.174 54.235 54.000 0.101 0.000 0.866 24 D CB 0.242 41.100 40.800 0.097 0.000 0.913 24 D HN 0.116 nan 8.370 nan 0.000 0.523 25 S N 1.280 117.066 115.700 0.143 0.000 2.560 25 S HA 0.152 4.637 4.470 0.026 0.000 0.284 25 S C 0.612 175.268 174.600 0.093 0.000 1.327 25 S CA 0.020 58.292 58.200 0.119 0.000 1.055 25 S CB 0.929 64.229 63.200 0.167 0.000 0.868 25 S HN 0.255 nan 8.310 nan 0.000 0.506 26 K N 0.689 121.117 120.400 0.047 0.000 2.469 26 K HA 0.695 5.030 4.320 0.026 0.000 0.268 26 K C -2.011 174.592 176.600 0.004 0.000 1.027 26 K CA -0.928 55.379 56.287 0.033 0.000 0.893 26 K CB 1.796 34.316 32.500 0.033 0.000 1.460 26 K HN 0.422 nan 8.250 nan 0.000 0.449 27 D N 0.348 120.748 120.400 0.000 0.000 2.591 27 D HA 0.138 4.794 4.640 0.026 0.000 0.222 27 D C -0.231 176.065 176.300 -0.007 0.000 1.360 27 D CA -0.242 53.750 54.000 -0.014 0.000 0.967 27 D CB 1.734 42.515 40.800 -0.032 0.000 1.456 27 D HN 0.528 nan 8.370 nan 0.000 0.588 28 E N 1.686 121.883 120.200 -0.006 0.000 2.427 28 E HA -0.032 4.333 4.350 0.026 0.000 0.196 28 E C 0.269 176.865 176.600 -0.006 0.000 1.028 28 E CA 0.566 56.964 56.400 -0.003 0.000 0.864 28 E CB 0.350 30.049 29.700 -0.001 0.000 0.813 28 E HN 0.446 nan 8.360 nan 0.000 0.514 29 D N -0.424 119.968 120.400 -0.012 0.000 2.623 29 D HA 0.295 4.950 4.640 0.026 0.000 0.252 29 D C -0.099 176.190 176.300 -0.018 0.000 1.294 29 D CA 0.041 54.032 54.000 -0.014 0.000 0.824 29 D CB 0.381 41.171 40.800 -0.016 0.000 1.070 29 D HN 0.122 nan 8.370 nan 0.000 0.487 30 G N -0.180 108.609 108.800 -0.018 0.000 2.315 30 G HA2 0.211 4.186 3.960 0.026 0.000 0.294 30 G HA3 0.211 4.186 3.960 0.026 0.000 0.294 30 G C -1.703 173.184 174.900 -0.021 0.000 1.300 30 G CA -1.008 44.079 45.100 -0.022 0.000 0.843 30 G HN 0.088 nan 8.290 nan 0.000 0.527 31 K N 0.256 120.641 120.400 -0.024 0.000 2.244 31 K HA 0.639 4.975 4.320 0.026 0.000 0.260 31 K C -0.156 176.415 176.600 -0.049 0.000 0.951 31 K CA -0.804 55.471 56.287 -0.020 0.000 0.826 31 K CB 1.165 33.661 32.500 -0.006 0.000 1.108 31 K HN 0.399 nan 8.250 nan 0.000 0.433 32 I N 5.166 125.695 120.570 -0.068 0.000 2.533 32 I HA -0.059 4.127 4.170 0.026 0.000 0.284 32 I C 1.275 177.317 176.117 -0.126 0.000 1.109 32 I CA -0.148 61.053 61.300 -0.165 0.000 1.412 32 I CB 1.099 38.917 38.000 -0.303 0.000 1.396 32 I HN 0.552 nan 8.210 nan 0.000 0.543 33 V N 1.950 121.780 119.914 -0.140 0.000 3.605 33 V HA 0.293 4.429 4.120 0.026 0.000 0.284 33 V C 0.434 176.490 176.094 -0.063 0.000 1.386 33 V CA 0.301 62.563 62.300 -0.064 0.000 1.053 33 V CB -0.232 31.565 31.823 -0.044 0.000 0.857 33 V HN 0.751 nan 8.190 nan 0.000 0.436 34 S N -0.790 114.798 115.700 -0.186 0.000 2.537 34 S HA 0.757 5.243 4.470 0.026 0.000 0.271 34 S C -1.636 172.768 174.600 -0.327 0.000 1.148 34 S CA -0.570 57.559 58.200 -0.117 0.000 0.868 34 S CB 1.505 64.667 63.200 -0.063 0.000 1.115 34 S HN 0.227 nan 8.310 nan 0.000 0.461 35 Y N 0.526 120.780 120.300 -0.076 0.000 2.332 35 Y HA 0.500 5.064 4.550 0.022 0.000 0.326 35 Y C -0.601 175.168 175.900 -0.219 0.000 0.978 35 Y CA -0.681 57.309 58.100 -0.184 0.000 1.205 35 Y CB 1.662 40.067 38.460 -0.091 0.000 1.131 35 Y HN 0.640 nan 8.280 nan 0.000 0.462 36 D N 3.230 123.490 120.400 -0.233 0.000 2.381 36 D HA 0.167 4.823 4.640 0.026 0.000 0.235 36 D C -1.079 174.981 176.300 -0.400 0.000 1.068 36 D CA -0.280 53.599 54.000 -0.202 0.000 0.832 36 D CB 1.166 41.876 40.800 -0.150 0.000 1.101 36 D HN 0.477 nan 8.370 nan 0.000 0.515 37 W N 1.279 122.450 121.300 -0.215 0.000 2.438 37 W HA 0.287 4.959 4.660 0.020 0.000 0.324 37 W C 0.485 176.627 176.519 -0.629 0.000 1.119 37 W CA -0.579 56.487 57.345 -0.466 0.000 1.221 37 W CB 1.381 30.448 29.460 -0.657 0.000 1.253 37 W HN 0.115 nan 8.180 nan 0.000 0.555 38 D N 2.213 122.368 120.400 -0.408 0.000 2.696 38 D HA 0.178 4.833 4.640 0.026 0.000 0.251 38 D C -0.443 175.592 176.300 -0.443 0.000 1.188 38 D CA -0.507 53.250 54.000 -0.404 0.000 0.876 38 D CB 1.102 41.796 40.800 -0.178 0.000 1.334 38 D HN 0.210 nan 8.370 nan 0.000 0.540 39 F N 1.651 121.514 119.950 -0.144 0.000 2.797 39 F HA 0.245 4.786 4.527 0.024 0.000 0.302 39 F C 2.166 178.007 175.800 0.070 0.000 1.130 39 F CA 0.473 58.355 58.000 -0.195 0.000 1.387 39 F CB 0.275 38.860 39.000 -0.691 0.000 1.107 39 F HN 0.702 nan 8.300 nan 0.000 0.577 40 G N 0.542 109.464 108.800 0.205 0.000 2.195 40 G HA2 -0.307 3.668 3.960 0.026 0.000 0.246 40 G HA3 -0.307 3.668 3.960 0.026 0.000 0.246 40 G C 0.541 175.691 174.900 0.417 0.000 0.984 40 G CA 0.507 45.797 45.100 0.317 0.000 0.633 40 G HN 0.436 nan 8.290 nan 0.000 0.525 41 D N -0.564 120.038 120.400 0.336 0.000 2.538 41 D HA 0.449 5.105 4.640 0.026 0.000 0.231 41 D C 1.617 178.030 176.300 0.189 0.000 1.229 41 D CA 0.448 54.641 54.000 0.323 0.000 0.828 41 D CB -0.293 40.679 40.800 0.287 0.000 1.035 41 D HN 1.527 nan 8.370 nan 0.000 0.495 42 G N -0.264 108.618 108.800 0.136 0.000 2.241 42 G HA2 -0.170 3.806 3.960 0.026 0.000 0.244 42 G HA3 -0.170 3.806 3.960 0.026 0.000 0.244 42 G C 0.547 175.483 174.900 0.060 0.000 0.998 42 G CA 0.055 45.207 45.100 0.086 0.000 0.621 42 G HN 0.862 nan 8.290 nan 0.000 0.519 43 A N 0.290 123.147 122.820 0.061 0.000 2.302 43 A HA 0.859 5.194 4.320 0.026 0.000 0.285 43 A C 0.619 178.216 177.584 0.021 0.000 1.105 43 A CA 1.142 53.220 52.037 0.069 0.000 0.816 43 A CB 0.733 19.783 19.000 0.083 0.000 1.067 43 A HN 1.824 nan 8.150 nan 0.000 0.489 44 T N -1.515 113.060 114.554 0.034 0.000 2.901 44 T HA 0.795 5.161 4.350 0.026 0.000 0.293 44 T C -0.281 174.457 174.700 0.064 0.000 1.084 44 T CA -0.317 61.739 62.100 -0.073 0.000 1.008 44 T CB 1.659 70.497 68.868 -0.051 0.000 1.170 44 T HN 1.170 nan 8.240 nan 0.000 0.509 45 S N -0.629 115.094 115.700 0.038 0.000 2.656 45 S HA 0.728 5.214 4.470 0.026 0.000 0.273 45 S C -1.581 173.151 174.600 0.219 0.000 1.168 45 S CA -0.967 57.340 58.200 0.178 0.000 0.817 45 S CB 1.483 64.860 63.200 0.295 0.000 1.146 45 S HN 0.851 nan 8.310 nan 0.000 0.475 46 R N 0.196 120.835 120.500 0.231 0.000 2.854 46 R HA 0.779 5.134 4.340 0.026 0.000 0.271 46 R C -0.448 176.029 176.300 0.297 0.000 0.994 46 R CA -0.564 55.688 56.100 0.252 0.000 0.945 46 R CB 1.706 32.092 30.300 0.143 0.000 1.194 46 R HN 1.147 nan 8.270 nan 0.000 0.476 47 G N 1.080 110.076 108.800 0.328 0.000 2.592 47 G HA2 -0.159 3.817 3.960 0.026 0.000 0.685 47 G HA3 -0.159 3.817 3.960 0.026 0.000 0.685 47 G C 0.066 175.102 174.900 0.227 0.000 1.278 47 G CA -0.244 44.996 45.100 0.234 0.000 0.822 47 G HN 0.638 nan 8.290 nan 0.000 0.652 48 K N 0.030 120.315 120.400 -0.191 0.000 2.059 48 K HA -0.156 4.180 4.320 0.026 0.000 0.212 48 K C 0.912 177.494 176.600 -0.030 0.000 1.050 48 K CA 1.953 57.844 56.287 -0.659 0.000 0.927 48 K CB -0.168 31.933 32.500 -0.664 0.000 0.714 48 K HN 0.624 nan 8.250 nan 0.000 0.447 49 N N -0.608 118.102 118.700 0.016 0.000 2.335 49 N HA 0.213 4.969 4.740 0.026 0.000 0.304 49 N C -1.518 173.923 175.510 -0.116 0.000 1.135 49 N CA -0.751 52.288 53.050 -0.019 0.000 0.817 49 N CB 2.075 40.527 38.487 -0.059 0.000 1.294 49 N HN 0.128 nan 8.380 nan 0.000 0.497 50 S N -0.530 114.967 115.700 -0.338 0.000 2.556 50 S HA 0.628 5.114 4.470 0.026 0.000 0.271 50 S C -1.493 172.982 174.600 -0.209 0.000 1.135 50 S CA -0.804 57.221 58.200 -0.292 0.000 0.858 50 S CB 1.650 64.560 63.200 -0.483 0.000 1.114 50 S HN 0.363 nan 8.310 nan 0.000 0.468 51 V N 1.713 121.536 119.914 -0.152 0.000 2.735 51 V HA 0.833 4.968 4.120 0.026 0.000 0.310 51 V C -1.673 174.238 176.094 -0.306 0.000 1.061 51 V CA -0.232 61.945 62.300 -0.204 0.000 0.913 51 V CB 1.918 33.633 31.823 -0.180 0.000 1.005 51 V HN 1.224 nan 8.190 nan 0.000 0.428 52 H N 3.995 122.736 119.070 -0.549 0.000 2.974 52 H HA 0.815 5.386 4.556 0.025 0.000 0.366 52 H C -0.634 174.360 175.328 -0.558 0.000 1.155 52 H CA 0.369 55.933 56.048 -0.805 0.000 1.186 52 H CB 2.050 30.760 29.762 -1.754 0.000 1.799 52 H HN 1.010 nan 8.280 nan 0.000 0.541 53 A N 3.903 126.090 122.820 -1.055 0.000 2.330 53 A HA 0.540 4.875 4.320 0.026 0.000 0.327 53 A C -1.499 175.517 177.584 -0.946 0.000 1.155 53 A CA -0.525 51.084 52.037 -0.713 0.000 0.803 53 A CB 0.350 19.105 19.000 -0.408 0.000 1.208 53 A HN 0.608 nan 8.150 nan 0.000 0.477 54 Y N 1.139 121.214 120.300 -0.375 0.000 2.310 54 Y HA 0.308 4.873 4.550 0.025 0.000 0.326 54 Y C 1.349 177.165 175.900 -0.141 0.000 1.151 54 Y CA -0.110 57.830 58.100 -0.267 0.000 1.195 54 Y CB 1.791 40.108 38.460 -0.239 0.000 1.210 54 Y HN 0.776 nan 8.280 nan 0.000 0.483 55 K N 1.294 121.735 120.400 0.067 0.000 2.262 55 K HA 0.109 4.444 4.320 0.026 0.000 0.200 55 K C -0.178 176.490 176.600 0.112 0.000 1.049 55 K CA 0.846 57.168 56.287 0.059 0.000 0.979 55 K CB 0.342 32.871 32.500 0.049 0.000 0.773 55 K HN 0.502 nan 8.250 nan 0.000 0.474 56 K N -0.005 120.514 120.400 0.197 0.000 2.469 56 K HA 0.430 4.766 4.320 0.026 0.000 0.254 56 K C -1.244 175.508 176.600 0.254 0.000 0.939 56 K CA -0.734 55.671 56.287 0.196 0.000 0.812 56 K CB 2.236 34.853 32.500 0.195 0.000 1.301 56 K HN -0.032 nan 8.250 nan 0.000 0.433 57 A N 0.994 123.909 122.820 0.158 0.000 2.466 57 A HA 0.632 4.967 4.320 0.026 0.000 0.238 57 A C 0.392 178.026 177.584 0.084 0.000 1.074 57 A CA 1.044 53.157 52.037 0.126 0.000 0.774 57 A CB 0.046 19.084 19.000 0.063 0.000 1.015 57 A HN 0.841 nan 8.150 nan 0.000 0.498 58 G N -0.607 108.193 108.800 0.001 0.000 2.337 58 G HA2 0.451 4.426 3.960 0.026 0.000 0.298 58 G HA3 0.451 4.426 3.960 0.026 0.000 0.298 58 G C -0.835 173.853 174.900 -0.353 0.000 1.335 58 G CA -0.221 44.733 45.100 -0.243 0.000 0.875 58 G HN 0.951 nan 8.290 nan 0.000 0.579 59 T N 1.030 115.318 114.554 -0.443 0.000 2.758 59 T HA 0.630 4.996 4.350 0.026 0.000 0.285 59 T C -1.156 173.273 174.700 -0.451 0.000 0.981 59 T CA 0.104 62.028 62.100 -0.294 0.000 0.965 59 T CB 0.639 69.417 68.868 -0.150 0.000 0.927 59 T HN 0.371 nan 8.240 nan 0.000 0.448 60 Y N 2.085 122.363 120.300 -0.037 0.000 2.429 60 Y HA 0.445 5.009 4.550 0.024 0.000 0.342 60 Y C 0.525 176.474 175.900 0.083 0.000 1.004 60 Y CA -1.235 56.877 58.100 0.020 0.000 1.075 60 Y CB 1.313 39.753 38.460 -0.034 0.000 1.214 60 Y HN 0.488 nan 8.280 nan 0.000 0.455 61 N N 1.701 120.544 118.700 0.240 0.000 2.462 61 N HA 0.346 5.101 4.740 0.026 0.000 0.242 61 N C -1.542 174.091 175.510 0.206 0.000 1.010 61 N CA -0.174 52.986 53.050 0.184 0.000 0.939 61 N CB 0.667 39.217 38.487 0.106 0.000 1.127 61 N HN 0.376 nan 8.380 nan 0.000 0.509 62 V N 2.821 122.874 119.914 0.231 0.000 2.498 62 V HA 0.403 4.539 4.120 0.026 0.000 0.279 62 V C 0.491 176.645 176.094 0.101 0.000 1.048 62 V CA -0.397 61.978 62.300 0.126 0.000 0.967 62 V CB 1.070 32.876 31.823 -0.029 0.000 0.988 62 V HN 0.815 nan 8.190 nan 0.000 0.473 63 T N 3.298 117.853 114.554 0.002 0.000 2.863 63 T HA 0.747 5.112 4.350 0.026 0.000 0.285 63 T C -1.016 173.563 174.700 -0.201 0.000 1.009 63 T CA -0.760 61.309 62.100 -0.052 0.000 0.989 63 T CB 1.794 70.624 68.868 -0.064 0.000 1.004 63 T HN 0.427 nan 8.240 nan 0.000 0.455 64 L N 1.579 122.614 121.223 -0.315 0.000 2.356 64 L HA 0.706 5.061 4.340 0.026 0.000 0.277 64 L C -0.472 176.162 176.870 -0.393 0.000 0.996 64 L CA -0.689 53.767 54.840 -0.640 0.000 0.822 64 L CB 1.620 43.138 42.059 -0.902 0.000 1.256 64 L HN 0.909 nan 8.230 nan 0.000 0.413 65 K N 5.248 125.421 120.400 -0.379 0.000 2.307 65 K HA 0.677 5.013 4.320 0.026 0.000 0.263 65 K C -1.262 175.160 176.600 -0.296 0.000 0.973 65 K CA -0.750 55.379 56.287 -0.262 0.000 0.846 65 K CB 1.426 33.808 32.500 -0.197 0.000 1.100 65 K HN 0.604 nan 8.250 nan 0.000 0.438 66 V N 0.688 120.435 119.914 -0.278 0.000 2.547 66 V HA 0.623 4.758 4.120 0.026 0.000 0.299 66 V C -0.557 175.382 176.094 -0.258 0.000 1.040 66 V CA -0.439 61.649 62.300 -0.352 0.000 0.913 66 V CB 1.553 33.142 31.823 -0.390 0.000 0.992 66 V HN 0.725 nan 8.190 nan 0.000 0.449 67 T N 4.042 118.438 114.554 -0.264 0.000 2.841 67 T HA 0.567 4.932 4.350 0.026 0.000 0.283 67 T C -0.759 173.840 174.700 -0.170 0.000 1.000 67 T CA -0.351 61.644 62.100 -0.176 0.000 0.977 67 T CB 1.495 70.281 68.868 -0.136 0.000 0.979 67 T HN 1.109 nan 8.240 nan 0.000 0.446 68 D N 0.435 120.761 120.400 -0.122 0.000 2.487 68 D HA 0.245 4.901 4.640 0.026 0.000 0.262 68 D C 0.734 176.993 176.300 -0.069 0.000 1.130 68 D CA -0.797 53.144 54.000 -0.099 0.000 1.038 68 D CB 0.532 41.282 40.800 -0.083 0.000 1.142 68 D HN 0.436 nan 8.370 nan 0.000 0.575 69 D N -0.815 119.554 120.400 -0.052 0.000 2.378 69 D HA -0.140 4.515 4.640 0.026 0.000 0.222 69 D C 0.843 177.124 176.300 -0.031 0.000 0.980 69 D CA 0.837 54.815 54.000 -0.036 0.000 0.907 69 D CB -0.219 40.566 40.800 -0.025 0.000 0.899 69 D HN 0.448 nan 8.370 nan 0.000 0.527 70 K N -0.751 119.628 120.400 -0.035 0.000 2.374 70 K HA 0.288 4.624 4.320 0.026 0.000 0.196 70 K C 1.166 177.746 176.600 -0.033 0.000 1.023 70 K CA 0.417 56.686 56.287 -0.030 0.000 1.103 70 K CB 0.684 33.168 32.500 -0.028 0.000 0.848 70 K HN 0.228 nan 8.250 nan 0.000 0.528 71 G N 1.272 110.047 108.800 -0.042 0.000 2.175 71 G HA2 -0.291 3.685 3.960 0.026 0.000 0.244 71 G HA3 -0.291 3.685 3.960 0.026 0.000 0.244 71 G C 0.221 175.091 174.900 -0.050 0.000 0.982 71 G CA 0.035 45.108 45.100 -0.045 0.000 0.641 71 G HN 0.438 nan 8.290 nan 0.000 0.527 72 A N 0.255 123.044 122.820 -0.052 0.000 2.407 72 A HA 0.763 5.099 4.320 0.026 0.000 0.248 72 A C 0.813 178.354 177.584 -0.072 0.000 1.082 72 A CA 1.335 53.339 52.037 -0.054 0.000 0.785 72 A CB 0.405 19.376 19.000 -0.049 0.000 1.020 72 A HN 1.871 nan 8.150 nan 0.000 0.489 73 T N -1.673 112.838 114.554 -0.071 0.000 2.906 73 T HA 0.845 5.211 4.350 0.026 0.000 0.295 73 T C -0.570 174.081 174.700 -0.082 0.000 1.075 73 T CA -0.109 61.937 62.100 -0.089 0.000 1.005 73 T CB 1.845 70.661 68.868 -0.087 0.000 1.136 73 T HN 2.098 nan 8.240 nan 0.000 0.498 74 A N 0.972 123.733 122.820 -0.099 0.000 2.574 74 A HA 0.789 5.124 4.320 0.026 0.000 0.297 74 A C -0.559 176.963 177.584 -0.104 0.000 1.062 74 A CA -0.896 51.090 52.037 -0.084 0.000 0.686 74 A CB 1.670 20.627 19.000 -0.071 0.000 1.285 74 A HN 0.932 nan 8.150 nan 0.000 0.403 75 T N 1.184 115.687 114.554 -0.085 0.000 2.861 75 T HA 0.653 5.019 4.350 0.026 0.000 0.287 75 T C -0.851 173.811 174.700 -0.064 0.000 1.003 75 T CA -0.233 61.809 62.100 -0.097 0.000 0.977 75 T CB 1.656 70.471 68.868 -0.088 0.000 0.996 75 T HN 0.732 nan 8.240 nan 0.000 0.448 76 E N 0.891 121.052 120.200 -0.064 0.000 2.312 76 E HA 0.714 5.080 4.350 0.026 0.000 0.267 76 E C -1.029 175.583 176.600 0.021 0.000 0.894 76 E CA -0.570 55.825 56.400 -0.009 0.000 0.773 76 E CB 1.744 31.455 29.700 0.017 0.000 1.241 76 E HN 0.494 nan 8.360 nan 0.000 0.432 77 S N 1.626 117.365 115.700 0.064 0.000 2.621 77 S HA 0.719 5.205 4.470 0.026 0.000 0.302 77 S C -1.397 173.330 174.600 0.212 0.000 1.093 77 S CA -0.542 57.724 58.200 0.109 0.000 1.017 77 S CB 0.612 63.851 63.200 0.065 0.000 1.077 77 S HN 0.431 nan 8.310 nan 0.000 0.517 78 F N 1.262 121.265 119.950 0.088 0.000 2.588 78 F HA 0.403 4.943 4.527 0.021 0.000 0.318 78 F C -0.671 175.212 175.800 0.139 0.000 1.155 78 F CA -0.243 57.839 58.000 0.137 0.000 0.967 78 F CB 1.385 40.515 39.000 0.216 0.000 1.236 78 F HN 0.435 nan 8.300 nan 0.000 0.455 79 T N 7.481 121.898 114.554 -0.228 0.000 2.744 79 T HA 0.512 4.878 4.350 0.026 0.000 0.291 79 T C -0.604 174.102 174.700 0.010 0.000 0.957 79 T CA -0.225 61.847 62.100 -0.048 0.000 1.002 79 T CB 0.760 69.562 68.868 -0.110 0.000 0.919 79 T HN 0.569 nan 8.240 nan 0.000 0.468 80 I N 2.677 123.408 120.570 0.269 0.000 2.465 80 I HA 0.404 4.589 4.170 0.026 0.000 0.291 80 I C -0.291 175.921 176.117 0.159 0.000 1.014 80 I CA -0.839 60.651 61.300 0.317 0.000 1.093 80 I CB 1.666 39.995 38.000 0.548 0.000 1.267 80 I HN 0.562 nan 8.210 nan 0.000 0.431 81 E N 8.212 128.474 120.200 0.104 0.000 2.115 81 E HA 0.312 4.678 4.350 0.026 0.000 0.282 81 E C -1.253 175.382 176.600 0.058 0.000 0.987 81 E CA -0.711 55.718 56.400 0.048 0.000 0.797 81 E CB 0.918 30.631 29.700 0.021 0.000 1.086 81 E HN 0.432 nan 8.360 nan 0.000 0.397 82 I N 4.948 125.554 120.570 0.060 0.000 2.321 82 I HA 0.288 4.473 4.170 0.026 0.000 0.291 82 I C 0.145 176.300 176.117 0.063 0.000 0.998 82 I CA -0.418 60.923 61.300 0.068 0.000 1.227 82 I CB 0.992 39.042 38.000 0.083 0.000 1.368 82 I HN 0.498 nan 8.210 nan 0.000 0.466 83 K N 4.625 125.055 120.400 0.051 0.000 2.328 83 K HA 0.412 4.748 4.320 0.026 0.000 0.246 83 K C -0.530 176.095 176.600 0.041 0.000 0.955 83 K CA -0.958 55.353 56.287 0.039 0.000 0.817 83 K CB 1.854 34.369 32.500 0.026 0.000 1.208 83 K HN 0.500 nan 8.250 nan 0.000 0.432 84 N N 1.529 120.250 118.700 0.035 0.000 2.488 84 N HA 0.096 4.851 4.740 0.026 0.000 0.274 84 N C -0.696 174.826 175.510 0.020 0.000 1.111 84 N CA -0.518 52.550 53.050 0.030 0.000 0.974 84 N CB 0.887 39.391 38.487 0.028 0.000 1.089 84 N HN 0.615 nan 8.380 nan 0.000 0.465 85 E N 0.000 120.209 120.200 0.015 0.000 2.725 85 E HA 0.000 4.366 4.350 0.026 0.000 0.291 85 E CA 0.000 56.406 56.400 0.009 0.000 0.976 85 E CB 0.000 29.705 29.700 0.009 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440