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 2xux_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.024 0.000 0.988 3 K CA 0.000 56.313 56.287 0.043 0.000 0.838 3 K CB 0.000 32.521 32.500 0.036 0.000 1.064 4 V N 0.362 120.281 119.914 0.009 0.000 3.193 4 V HA 0.594 4.714 4.120 0.000 0.000 0.320 4 V C -0.450 175.644 176.094 -0.001 0.000 1.112 4 V CA -0.543 61.753 62.300 -0.007 0.000 1.026 4 V CB 1.690 33.503 31.823 -0.017 0.000 1.128 4 V HN 0.792 nan 8.190 nan 0.000 0.452 5 C N 2.238 121.523 119.300 -0.024 0.000 2.405 5 C HA 0.445 4.905 4.460 0.000 0.000 0.365 5 C C 1.540 176.519 174.990 -0.019 0.000 1.233 5 C CA -0.095 58.907 59.018 -0.026 0.000 2.230 5 C CB 0.417 28.105 27.740 -0.086 0.000 2.443 5 C HN 1.033 nan 8.230 nan 0.000 0.556 6 E N 2.034 122.248 120.200 0.023 0.000 2.285 6 E HA -0.082 4.268 4.350 0.000 0.000 0.194 6 E C 0.926 177.529 176.600 0.006 0.000 0.997 6 E CA 1.012 57.444 56.400 0.054 0.000 0.845 6 E CB 0.223 30.024 29.700 0.168 0.000 0.782 6 E HN 0.673 nan 8.360 nan 0.000 0.491 7 I N 0.083 120.618 120.570 -0.058 0.000 3.196 7 I HA -0.139 4.031 4.170 0.000 0.000 0.248 7 I C 2.291 178.288 176.117 -0.200 0.000 1.105 7 I CA 0.882 62.116 61.300 -0.110 0.000 1.482 7 I CB -0.347 37.590 38.000 -0.105 0.000 1.400 7 I HN -0.051 nan 8.210 nan 0.000 0.464 8 S N 0.738 116.185 115.700 -0.423 0.000 2.515 8 S HA 0.058 4.528 4.470 0.000 0.000 0.231 8 S C 1.888 176.339 174.600 -0.248 0.000 0.987 8 S CA 0.531 58.395 58.200 -0.562 0.000 0.936 8 S CB -0.875 61.767 63.200 -0.930 0.000 0.766 8 S HN 0.656 nan 8.310 nan 0.000 0.528 9 G N 1.323 110.030 108.800 -0.154 0.000 2.225 9 G HA2 -0.344 3.616 3.960 0.000 0.000 0.272 9 G HA3 -0.344 3.616 3.960 0.000 0.000 0.272 9 G C 0.052 174.907 174.900 -0.075 0.000 0.996 9 G CA 0.826 45.875 45.100 -0.086 0.000 0.710 9 G HN 0.643 nan 8.290 nan 0.000 0.522 10 K N 0.243 120.588 120.400 -0.092 0.000 2.355 10 K HA 0.469 4.789 4.320 0.000 0.000 0.270 10 K C 0.966 177.535 176.600 -0.051 0.000 1.003 10 K CA 0.258 56.506 56.287 -0.065 0.000 0.957 10 K CB 0.417 32.882 32.500 -0.059 0.000 0.939 10 K HN 0.669 nan 8.250 nan 0.000 0.482 11 R N 1.254 121.720 120.500 -0.057 0.000 2.764 11 R HA 0.413 4.753 4.340 0.000 0.000 0.270 11 R C -3.077 173.151 176.300 -0.120 0.000 1.014 11 R CA -2.095 53.963 56.100 -0.070 0.000 0.904 11 R CB 0.774 31.036 30.300 -0.063 0.000 1.236 11 R HN 0.334 nan 8.270 nan 0.000 0.466 12 P HA 0.051 nan 4.420 nan 0.000 0.263 12 P C -0.169 176.952 177.300 -0.298 0.000 1.195 12 P CA 0.194 63.044 63.100 -0.417 0.000 0.762 12 P CB 0.484 31.815 31.700 -0.615 0.000 0.799 13 I N 0.827 121.242 120.570 -0.259 0.000 2.693 13 I HA 0.496 4.666 4.170 0.000 0.000 0.303 13 I C -0.446 175.596 176.117 -0.126 0.000 1.025 13 I CA -1.478 59.732 61.300 -0.150 0.000 1.086 13 I CB 2.155 40.100 38.000 -0.092 0.000 1.268 13 I HN -0.052 nan 8.210 nan 0.000 0.440 14 V N 4.650 124.516 119.914 -0.081 0.000 2.775 14 V HA 0.721 4.841 4.120 0.000 0.000 0.299 14 V C 0.667 176.744 176.094 -0.028 0.000 1.062 14 V CA 0.473 62.744 62.300 -0.048 0.000 1.063 14 V CB 0.953 32.756 31.823 -0.033 0.000 0.994 14 V HN 1.060 nan 8.190 nan 0.000 0.483 15 A N 4.642 127.455 122.820 -0.011 0.000 2.593 15 A HA 0.850 5.170 4.320 0.000 0.000 0.304 15 A C -1.018 176.569 177.584 0.006 0.000 1.233 15 A CA -0.741 51.295 52.037 -0.002 0.000 0.661 15 A CB 1.564 20.566 19.000 0.004 0.000 1.338 15 A HN 0.652 nan 8.150 nan 0.000 0.495 16 N N -0.889 117.816 118.700 0.008 0.000 2.509 16 N HA 0.713 5.453 4.740 0.000 0.000 0.280 16 N C -1.478 174.040 175.510 0.012 0.000 1.306 16 N CA -0.378 52.678 53.050 0.010 0.000 0.782 16 N CB 2.063 40.554 38.487 0.006 0.000 1.493 16 N HN 0.434 nan 8.380 nan 0.000 0.498 17 S N 0.729 116.436 115.700 0.012 0.000 2.745 17 S HA 0.456 4.926 4.470 0.000 0.000 0.283 17 S C -0.890 173.715 174.600 0.009 0.000 1.170 17 S CA -0.503 57.704 58.200 0.013 0.000 1.119 17 S CB -0.101 63.108 63.200 0.015 0.000 1.035 17 S HN 0.323 nan 8.310 nan 0.000 0.483 18 I N 4.497 125.072 120.570 0.008 0.000 2.452 18 I HA 0.228 4.398 4.170 0.000 0.000 0.287 18 I C 0.341 176.461 176.117 0.006 0.000 1.079 18 I CA 0.477 61.781 61.300 0.006 0.000 1.387 18 I CB 0.801 38.804 38.000 0.005 0.000 1.404 18 I HN 0.494 nan 8.210 nan 0.000 0.522 19 Q N 7.601 127.404 119.800 0.005 0.000 2.348 19 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 19 Q C -0.627 175.375 176.000 0.004 0.000 0.998 19 Q CA -0.509 55.297 55.803 0.005 0.000 0.831 19 Q CB 1.761 30.502 28.738 0.005 0.000 1.251 19 Q HN 0.547 nan 8.270 nan 0.000 0.456 20 R N 1.416 121.919 120.500 0.003 0.000 2.832 20 R HA 0.677 5.017 4.340 0.000 0.000 0.271 20 R C -0.233 176.069 176.300 0.003 0.000 0.996 20 R CA -0.800 55.302 56.100 0.003 0.000 0.977 20 R CB 2.101 32.403 30.300 0.003 0.000 1.168 20 R HN 0.345 nan 8.270 nan 0.000 0.482 21 R N 0.206 120.707 120.500 0.002 0.000 2.725 21 R HA 0.733 5.073 4.340 0.000 0.000 0.277 21 R C -0.805 175.496 176.300 0.002 0.000 0.987 21 R CA -1.012 55.089 56.100 0.002 0.000 0.901 21 R CB 2.449 32.750 30.300 0.002 0.000 1.207 21 R HN 0.874 nan 8.270 nan 0.000 0.463 22 G N 1.706 110.507 108.800 0.002 0.000 2.465 22 G HA2 -0.115 3.845 3.960 0.000 0.000 0.681 22 G HA3 -0.115 3.845 3.960 0.000 0.000 0.681 22 G C -1.324 173.577 174.900 0.001 0.000 1.340 22 G CA -1.045 44.056 45.100 0.001 0.000 0.884 22 G HN 0.401 nan 8.290 nan 0.000 0.650 23 K N 0.704 121.104 120.400 0.001 0.000 2.322 23 K HA 0.579 4.899 4.320 0.000 0.000 0.283 23 K C 1.193 177.794 176.600 0.001 0.000 1.042 23 K CA 0.311 56.598 56.287 0.001 0.000 0.958 23 K CB 1.058 33.559 32.500 0.001 0.000 0.984 23 K HN 1.102 nan 8.250 nan 0.000 0.473 24 A N 2.891 125.712 122.820 0.001 0.000 2.504 24 A HA -0.068 4.252 4.320 0.000 0.000 0.242 24 A C 0.967 178.551 177.584 0.001 0.000 1.100 24 A CA 0.473 52.511 52.037 0.001 0.000 0.786 24 A CB 0.219 19.220 19.000 0.001 0.000 1.050 24 A HN 0.921 nan 8.150 nan 0.000 0.512 25 K N -0.372 120.028 120.400 0.001 0.000 2.400 25 K HA -0.053 4.267 4.320 0.000 0.000 0.194 25 K C 2.060 178.661 176.600 0.001 0.000 1.033 25 K CA 0.791 57.078 56.287 0.001 0.000 1.021 25 K CB -0.044 32.456 32.500 0.001 0.000 0.808 25 K HN 0.777 nan 8.250 nan 0.000 0.505 26 R N 0.749 121.249 120.500 0.001 0.000 2.070 26 R HA -0.109 4.231 4.340 0.000 0.000 0.232 26 R C 0.671 176.971 176.300 0.001 0.000 1.138 26 R CA 1.270 57.371 56.100 0.001 0.000 0.936 26 R CB -0.512 29.788 30.300 0.001 0.000 0.839 26 R HN 0.114 nan 8.270 nan 0.000 0.429 27 E N -0.050 120.151 120.200 0.001 0.000 4.367 27 E HA 0.276 4.626 4.350 0.000 0.000 0.345 27 E C 1.482 178.082 176.600 0.001 0.000 1.312 27 E CA -0.425 55.975 56.400 0.001 0.000 2.005 27 E CB -0.324 29.376 29.700 0.001 0.000 1.642 27 E HN 0.239 nan 8.360 nan 0.000 0.783 28 G N -0.036 108.765 108.800 0.001 0.000 3.515 28 G HA2 -0.241 3.719 3.960 0.000 0.000 0.339 28 G HA3 -0.241 3.719 3.960 0.000 0.000 0.339 28 G C 0.752 175.652 174.900 0.001 0.000 1.554 28 G CA 1.682 46.782 45.100 0.001 0.000 1.684 28 G HN 1.011 nan 8.290 nan 0.000 1.168 29 G N -3.444 105.356 108.800 0.001 0.000 2.302 29 G HA2 0.385 4.345 3.960 0.000 0.000 0.264 29 G HA3 0.385 4.345 3.960 0.000 0.000 0.264 29 G C 1.075 175.975 174.900 0.001 0.000 1.335 29 G CA 2.221 47.322 45.100 0.001 0.000 0.982 29 G HN 2.076 nan 8.290 nan 0.000 0.473 30 V N -2.349 117.566 119.914 0.001 0.000 1.760 30 V HA 0.067 4.187 4.120 0.000 0.000 0.061 30 V C 2.492 178.587 176.094 0.001 0.000 0.458 30 V CA 2.251 64.552 62.300 0.001 0.000 1.448 30 V CB -2.129 29.694 31.823 0.001 0.000 1.714 30 V HN 3.052 nan 8.190 nan 0.000 0.815 31 G N -0.145 108.656 108.800 0.001 0.000 2.622 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.272 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.272 31 G C -0.309 174.592 174.900 0.001 0.000 1.308 31 G CA 0.810 45.911 45.100 0.001 0.000 0.919 31 G HN 1.065 nan 8.290 nan 0.000 0.565 32 K N -0.127 120.274 120.400 0.001 0.000 2.288 32 K HA 0.715 5.035 4.320 0.000 0.000 0.234 32 K C -0.365 176.236 176.600 0.002 0.000 1.037 32 K CA -0.716 55.572 56.287 0.001 0.000 0.914 32 K CB 1.475 33.976 32.500 0.002 0.000 1.197 32 K HN 0.541 nan 8.250 nan 0.000 0.471 33 K N 0.393 120.794 120.400 0.002 0.000 2.513 33 K HA 0.252 4.572 4.320 0.000 0.000 0.251 33 K C -1.339 175.262 176.600 0.002 0.000 0.939 33 K CA -0.595 55.694 56.287 0.002 0.000 0.793 33 K CB 2.208 34.709 32.500 0.002 0.000 1.241 33 K HN 0.365 nan 8.250 nan 0.000 0.431 34 T N 1.058 115.613 114.554 0.002 0.000 2.884 34 T HA 0.059 4.409 4.350 0.000 0.000 0.298 34 T C 0.726 175.427 174.700 0.003 0.000 0.998 34 T CA 0.455 62.556 62.100 0.003 0.000 1.124 34 T CB 0.821 69.691 68.868 0.003 0.000 0.931 34 T HN 0.576 nan 8.240 nan 0.000 0.531 35 T N 1.931 116.487 114.554 0.003 0.000 3.091 35 T HA 0.450 4.800 4.350 0.000 0.000 0.277 35 T C 0.572 175.274 174.700 0.003 0.000 0.996 35 T CA 0.205 62.306 62.100 0.003 0.000 0.897 35 T CB -0.092 68.778 68.868 0.003 0.000 1.109 35 T HN 0.795 nan 8.240 nan 0.000 0.534 36 G N 1.612 110.414 108.800 0.004 0.000 4.024 36 G HA2 0.212 4.172 3.960 0.000 0.000 0.237 36 G HA3 0.212 4.172 3.960 0.000 0.000 0.237 36 G C -0.440 174.463 174.900 0.005 0.000 3.869 36 G CA -0.770 44.332 45.100 0.004 0.000 0.560 36 G HN 0.428 nan 8.290 nan 0.000 0.230 37 I N 2.550 123.123 120.570 0.005 0.000 2.668 37 I HA 0.309 4.479 4.170 0.000 0.000 0.285 37 I C 0.713 176.833 176.117 0.006 0.000 1.168 37 I CA 0.759 62.063 61.300 0.005 0.000 1.424 37 I CB 0.920 38.922 38.000 0.004 0.000 1.377 37 I HN 0.418 nan 8.210 nan 0.000 0.560 38 S N 4.990 120.695 115.700 0.008 0.000 2.536 38 S HA 0.568 5.038 4.470 0.000 0.000 0.271 38 S C -0.629 173.978 174.600 0.012 0.000 1.134 38 S CA -1.303 56.903 58.200 0.010 0.000 0.897 38 S CB 1.909 65.116 63.200 0.011 0.000 1.094 38 S HN 0.325 nan 8.310 nan 0.000 0.473 39 K N 1.181 121.588 120.400 0.012 0.000 2.286 39 K HA 0.540 4.860 4.320 0.000 0.000 0.256 39 K C 0.485 177.099 176.600 0.023 0.000 0.999 39 K CA 0.143 56.438 56.287 0.014 0.000 0.908 39 K CB 0.218 32.725 32.500 0.012 0.000 0.981 39 K HN 0.932 nan 8.250 nan 0.000 0.500 40 R N -0.928 119.588 120.500 0.027 0.000 2.829 40 R HA 0.426 4.766 4.340 0.000 0.000 0.284 40 R C -1.364 174.964 176.300 0.047 0.000 1.006 40 R CA -1.002 55.127 56.100 0.049 0.000 0.844 40 R CB 0.794 31.125 30.300 0.051 0.000 1.309 40 R HN 0.464 nan 8.270 nan 0.000 0.494 41 R N 0.678 121.240 120.500 0.104 0.000 2.686 41 R HA 0.361 4.701 4.340 0.000 0.000 0.286 41 R C -0.990 175.413 176.300 0.173 0.000 0.969 41 R CA -1.025 55.111 56.100 0.059 0.000 0.898 41 R CB 2.515 32.805 30.300 -0.017 0.000 1.183 41 R HN 0.532 nan 8.270 nan 0.000 0.456 42 Q N 2.697 122.497 119.800 -0.000 0.000 2.307 42 Q HA 0.322 4.662 4.340 0.000 0.000 0.262 42 Q C -1.248 174.757 176.000 0.008 0.000 0.961 42 Q CA -0.557 55.312 55.803 0.109 0.000 0.882 42 Q CB 1.837 30.596 28.738 0.034 0.000 1.264 42 Q HN 0.432 nan 8.270 nan 0.000 0.446 43 Y N 2.203 122.504 120.300 0.002 0.000 2.352 43 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 43 Y C -1.798 174.103 175.900 0.003 0.000 0.992 43 Y CA -2.970 55.131 58.100 0.002 0.000 1.100 43 Y CB 0.488 38.950 38.460 0.002 0.000 1.192 43 Y HN 0.483 nan 8.280 nan 0.000 0.458 44 P HA -0.030 nan 4.420 nan 0.000 0.267 44 P C -0.674 176.681 177.300 0.091 0.000 1.200 44 P CA -0.157 62.990 63.100 0.078 0.000 0.772 44 P CB 0.828 32.551 31.700 0.038 0.000 0.855 45 N N 3.018 121.758 118.700 0.066 0.000 2.411 45 N HA 0.288 5.028 4.740 0.000 0.000 0.259 45 N C -0.471 175.068 175.510 0.048 0.000 1.103 45 N CA -0.590 52.492 53.050 0.054 0.000 0.954 45 N CB 0.101 38.613 38.487 0.040 0.000 1.085 45 N HN 0.257 nan 8.380 nan 0.000 0.485 46 L N 0.166 121.417 121.223 0.047 0.000 2.465 46 L HA 0.586 4.926 4.340 0.000 0.000 0.257 46 L C -1.275 175.621 176.870 0.042 0.000 0.988 46 L CA -0.986 53.882 54.840 0.046 0.000 0.827 46 L CB 1.539 43.628 42.059 0.050 0.000 1.397 46 L HN 0.487 nan 8.230 nan 0.000 0.410 47 Q N 0.802 120.629 119.800 0.044 0.000 2.378 47 Q HA 0.522 4.862 4.340 0.000 0.000 0.276 47 Q C -0.987 175.046 176.000 0.055 0.000 1.083 47 Q CA -0.792 55.036 55.803 0.040 0.000 0.856 47 Q CB 2.572 31.329 28.738 0.032 0.000 1.383 47 Q HN 0.525 nan 8.270 nan 0.000 0.458 48 K N 1.326 121.755 120.400 0.049 0.000 2.257 48 K HA 0.324 4.644 4.320 0.000 0.000 0.270 48 K C -0.568 176.074 176.600 0.070 0.000 1.098 48 K CA -0.283 56.038 56.287 0.057 0.000 0.943 48 K CB 0.591 33.111 32.500 0.034 0.000 1.316 48 K HN 0.269 nan 8.250 nan 0.000 0.447 49 V N 4.099 124.080 119.914 0.111 0.000 2.508 49 V HA 0.166 4.286 4.120 0.000 0.000 0.281 49 V C 0.468 176.650 176.094 0.146 0.000 1.041 49 V CA -0.356 62.031 62.300 0.144 0.000 1.016 49 V CB 0.263 32.208 31.823 0.202 0.000 0.984 49 V HN 0.620 nan 8.190 nan 0.000 0.478 50 R N 3.478 124.052 120.500 0.122 0.000 2.494 50 R HA 0.813 5.153 4.340 0.000 0.000 0.305 50 R C -1.066 175.300 176.300 0.110 0.000 0.959 50 R CA -0.584 55.563 56.100 0.078 0.000 0.864 50 R CB 2.302 32.626 30.300 0.041 0.000 1.159 50 R HN 0.534 nan 8.270 nan 0.000 0.446 51 V N 2.687 122.649 119.914 0.081 0.000 3.078 51 V HA 0.393 4.513 4.120 0.000 0.000 0.311 51 V C 0.502 176.597 176.094 0.002 0.000 1.138 51 V CA -0.821 61.507 62.300 0.048 0.000 1.007 51 V CB 2.210 34.059 31.823 0.043 0.000 1.045 51 V HN 0.732 nan 8.190 nan 0.000 0.432 52 R N 1.647 122.133 120.500 -0.023 0.000 2.277 52 R HA 0.182 4.522 4.340 0.000 0.000 0.199 52 R C 0.176 176.463 176.300 -0.021 0.000 1.020 52 R CA 1.648 57.734 56.100 -0.024 0.000 0.911 52 R CB -0.624 29.658 30.300 -0.030 0.000 0.725 52 R HN 0.903 nan 8.270 nan 0.000 0.483 53 V N -1.026 118.872 119.914 -0.027 0.000 3.570 53 V HA -0.258 3.862 4.120 0.000 0.000 0.510 53 V C 1.127 177.215 176.094 -0.011 0.000 0.682 53 V CA 0.989 63.279 62.300 -0.015 0.000 2.063 53 V CB -1.034 30.792 31.823 0.006 0.000 2.487 53 V HN 1.012 nan 8.190 nan 0.000 0.510 54 A N 2.562 125.378 122.820 -0.006 0.000 5.138 54 A HA -0.261 4.059 4.320 0.000 0.000 0.356 54 A C 2.102 179.681 177.584 -0.008 0.000 1.635 54 A CA 3.751 55.785 52.037 -0.005 0.000 0.691 54 A CB -1.645 17.355 19.000 -0.001 0.000 1.508 54 A HN 3.004 nan 8.150 nan 0.000 0.410 55 G N -3.342 105.452 108.800 -0.009 0.000 2.453 55 G HA2 0.409 4.369 3.960 0.000 0.000 0.184 55 G HA3 0.409 4.369 3.960 0.000 0.000 0.184 55 G C 0.491 175.384 174.900 -0.012 0.000 1.342 55 G CA 0.926 46.020 45.100 -0.010 0.000 0.771 55 G HN 0.691 nan 8.290 nan 0.000 0.956 56 Q N 0.617 120.408 119.800 -0.015 0.000 2.237 56 Q HA 0.434 4.774 4.340 0.000 0.000 0.219 56 Q C -0.528 175.457 176.000 -0.026 0.000 0.999 56 Q CA -0.237 55.553 55.803 -0.020 0.000 0.959 56 Q CB 1.414 30.139 28.738 -0.022 0.000 1.173 56 Q HN 0.435 nan 8.270 nan 0.000 0.527 57 E N 0.267 120.447 120.200 -0.033 0.000 2.254 57 E HA 0.623 4.973 4.350 0.000 0.000 0.258 57 E C -1.080 175.480 176.600 -0.067 0.000 1.033 57 E CA -0.616 55.761 56.400 -0.038 0.000 0.893 57 E CB 1.243 30.924 29.700 -0.033 0.000 1.204 57 E HN 0.490 nan 8.360 nan 0.000 0.425 58 I N 1.791 122.306 120.570 -0.092 0.000 2.667 58 I HA 0.160 4.330 4.170 0.000 0.000 0.288 58 I C -1.155 174.793 176.117 -0.282 0.000 1.267 58 I CA -0.211 60.973 61.300 -0.194 0.000 1.055 58 I CB 1.888 39.790 38.000 -0.163 0.000 1.294 58 I HN 0.638 nan 8.210 nan 0.000 0.429 59 T N 3.298 117.608 114.554 -0.406 0.000 2.888 59 T HA 0.712 5.062 4.350 0.000 0.000 0.284 59 T C -0.981 173.349 174.700 -0.616 0.000 1.017 59 T CA -0.427 61.474 62.100 -0.333 0.000 1.022 59 T CB 1.549 70.321 68.868 -0.160 0.000 1.013 59 T HN 0.256 nan 8.240 nan 0.000 0.465 60 F N 0.725 120.703 119.950 0.046 0.000 2.536 60 F HA 0.493 5.020 4.527 -0.000 0.000 0.322 60 F C 0.983 176.803 175.800 0.034 0.000 1.144 60 F CA -1.116 56.908 58.000 0.041 0.000 0.924 60 F CB 2.212 41.246 39.000 0.057 0.000 1.181 60 F HN 0.518 nan 8.300 nan 0.000 0.438 61 R N 2.277 122.907 120.500 0.216 0.000 4.902 61 R HA 0.188 4.528 4.340 0.000 0.000 0.201 61 R C -0.028 176.344 176.300 0.120 0.000 2.020 61 R CA -0.190 55.987 56.100 0.128 0.000 1.674 61 R CB -0.057 30.292 30.300 0.081 0.000 1.349 61 R HN 0.479 nan 8.270 nan 0.000 0.813 62 V N 0.327 120.331 119.914 0.151 0.000 3.133 62 V HA 0.416 4.536 4.120 0.000 0.000 0.305 62 V C 0.753 176.886 176.094 0.066 0.000 1.084 62 V CA -0.119 62.234 62.300 0.087 0.000 1.089 62 V CB 1.268 33.145 31.823 0.091 0.000 1.073 62 V HN 0.532 nan 8.190 nan 0.000 0.477 63 A N 4.148 126.996 122.820 0.047 0.000 2.495 63 A HA 0.722 5.042 4.320 0.000 0.000 0.260 63 A C 1.438 179.066 177.584 0.073 0.000 1.608 63 A CA 0.533 52.605 52.037 0.057 0.000 0.834 63 A CB -0.469 18.562 19.000 0.051 0.000 1.526 63 A HN 1.642 nan 8.150 nan 0.000 0.578 64 A N -1.870 120.992 122.820 0.070 0.000 1.963 64 A HA 0.212 4.532 4.320 0.000 0.000 0.207 64 A C 1.930 179.536 177.584 0.036 0.000 1.243 64 A CA 1.247 53.308 52.037 0.040 0.000 0.728 64 A CB -0.812 18.204 19.000 0.027 0.000 0.895 64 A HN 1.056 nan 8.150 nan 0.000 0.467 65 S N -0.412 115.333 115.700 0.075 0.000 2.595 65 S HA -0.056 4.414 4.470 0.000 0.000 0.235 65 S C 0.822 175.411 174.600 -0.019 0.000 0.974 65 S CA 1.341 59.569 58.200 0.046 0.000 0.942 65 S CB -0.441 62.828 63.200 0.114 0.000 0.766 65 S HN 0.700 nan 8.310 nan 0.000 0.536 66 H N -0.861 118.188 119.070 -0.034 0.000 3.540 66 H HA 0.447 5.003 4.556 0.000 0.000 0.259 66 H C 1.286 176.576 175.328 -0.062 0.000 1.197 66 H CA -0.499 55.522 56.048 -0.044 0.000 1.136 66 H CB 0.021 29.760 29.762 -0.038 0.000 1.605 66 H HN 0.227 nan 8.280 nan 0.000 0.657 67 I N 1.907 122.485 120.570 0.014 0.000 2.290 67 I HA -0.231 3.939 4.170 0.000 0.000 0.253 67 I C -0.504 175.519 176.117 -0.157 0.000 1.112 67 I CA 1.284 62.543 61.300 -0.070 0.000 1.377 67 I CB -0.966 36.970 38.000 -0.107 0.000 1.060 67 I HN 0.281 nan 8.210 nan 0.000 0.428 68 P HA -0.124 nan 4.420 nan 0.000 0.217 68 P C 1.444 178.710 177.300 -0.057 0.000 1.154 68 P CA 1.253 64.273 63.100 -0.132 0.000 0.841 68 P CB -0.011 31.623 31.700 -0.109 0.000 0.790 69 K N -0.080 120.282 120.400 -0.064 0.000 2.442 69 K HA -0.053 4.267 4.320 0.000 0.000 0.200 69 K C 1.821 178.406 176.600 -0.025 0.000 1.045 69 K CA 0.646 56.910 56.287 -0.039 0.000 0.937 69 K CB -0.932 31.550 32.500 -0.030 0.000 0.757 69 K HN -0.014 nan 8.250 nan 0.000 0.474 70 V N -0.862 119.047 119.914 -0.009 0.000 2.492 70 V HA -0.131 3.989 4.120 0.000 0.000 0.241 70 V C 1.410 177.599 176.094 0.159 0.000 1.041 70 V CA 0.967 63.248 62.300 -0.033 0.000 1.057 70 V CB -0.426 31.376 31.823 -0.036 0.000 0.711 70 V HN 0.170 nan 8.190 nan 0.000 0.468 71 Y N 0.835 121.114 120.300 -0.035 0.000 2.165 71 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 71 Y C 2.642 178.532 175.900 -0.016 0.000 1.155 71 Y CA 1.331 59.426 58.100 -0.007 0.000 1.164 71 Y CB -0.628 37.833 38.460 0.002 0.000 0.978 71 Y HN 0.305 nan 8.280 nan 0.000 0.513 72 E N 0.356 120.646 120.200 0.150 0.000 2.273 72 E HA -0.219 4.131 4.350 0.000 0.000 0.198 72 E C 1.837 178.453 176.600 0.027 0.000 1.002 72 E CA 0.790 57.227 56.400 0.062 0.000 0.828 72 E CB -0.369 29.349 29.700 0.031 0.000 0.747 72 E HN 0.481 nan 8.360 nan 0.000 0.491 73 L N 0.078 121.313 121.223 0.021 0.000 2.592 73 L HA 0.005 4.345 4.340 0.000 0.000 0.227 73 L C 1.666 178.536 176.870 -0.000 0.000 1.127 73 L CA -0.032 54.802 54.840 -0.010 0.000 0.884 73 L CB 0.488 42.509 42.059 -0.063 0.000 1.065 73 L HN -0.048 nan 8.230 nan 0.000 0.457 74 V N -1.395 118.518 119.914 -0.001 0.000 3.354 74 V HA -0.043 4.077 4.120 0.000 0.000 0.258 74 V C 2.020 178.101 176.094 -0.021 0.000 1.159 74 V CA 0.619 62.903 62.300 -0.026 0.000 1.125 74 V CB 0.307 32.065 31.823 -0.109 0.000 0.774 74 V HN 0.313 nan 8.190 nan 0.000 0.464 75 E N 0.743 120.938 120.200 -0.008 0.000 2.051 75 E HA -0.083 4.267 4.350 0.000 0.000 0.189 75 E C 2.399 178.998 176.600 -0.002 0.000 0.979 75 E CA 0.981 57.379 56.400 -0.004 0.000 0.803 75 E CB -0.121 29.582 29.700 0.004 0.000 0.761 75 E HN 0.407 nan 8.360 nan 0.000 0.451 76 R N -0.059 120.442 120.500 0.001 0.000 2.094 76 R HA -0.174 4.166 4.340 0.000 0.000 0.239 76 R C 2.322 178.625 176.300 0.005 0.000 1.137 76 R CA 1.410 57.512 56.100 0.003 0.000 0.943 76 R CB -0.526 29.777 30.300 0.004 0.000 0.850 76 R HN 0.193 nan 8.270 nan 0.000 0.433 77 A N 1.394 124.218 122.820 0.007 0.000 1.903 77 A HA -0.297 4.023 4.320 0.000 0.000 0.219 77 A C 1.896 179.481 177.584 0.002 0.000 1.191 77 A CA 1.884 53.926 52.037 0.008 0.000 0.638 77 A CB -0.495 18.512 19.000 0.011 0.000 0.823 77 A HN 0.286 nan 8.150 nan 0.000 0.451 78 K N -0.985 119.413 120.400 -0.004 0.000 1.990 78 K HA -0.170 4.150 4.320 0.000 0.000 0.225 78 K C 1.355 177.953 176.600 -0.002 0.000 1.053 78 K CA 1.261 57.544 56.287 -0.006 0.000 0.982 78 K CB -0.820 31.675 32.500 -0.008 0.000 0.734 78 K HN 0.462 nan 8.250 nan 0.000 0.448 79 G N 1.752 110.552 108.800 -0.001 0.000 2.843 79 G HA2 0.258 4.218 3.960 0.000 0.000 0.275 79 G HA3 0.258 4.218 3.960 0.000 0.000 0.275 79 G C -0.567 174.334 174.900 0.002 0.000 0.709 79 G CA 0.097 45.197 45.100 0.000 0.000 2.089 79 G HN 0.127 nan 8.290 nan 0.000 0.571 80 L N -0.015 121.209 121.223 0.002 0.000 2.838 80 L HA 0.454 4.794 4.340 0.000 0.000 0.266 80 L C -1.249 175.623 176.870 0.003 0.000 1.040 80 L CA -1.219 53.624 54.840 0.004 0.000 0.906 80 L CB 2.235 44.298 42.059 0.007 0.000 1.501 80 L HN -0.002 nan 8.230 nan 0.000 0.407 81 K N 3.010 123.413 120.400 0.004 0.000 2.281 81 K HA 0.699 5.019 4.320 0.000 0.000 0.272 81 K C -1.508 175.095 176.600 0.005 0.000 1.048 81 K CA -0.405 55.884 56.287 0.004 0.000 0.898 81 K CB 1.073 33.575 32.500 0.004 0.000 1.128 81 K HN 0.284 nan 8.250 nan 0.000 0.460 82 L N 2.576 123.802 121.223 0.004 0.000 2.493 82 L HA 0.422 4.762 4.340 0.000 0.000 0.265 82 L C -0.538 176.333 176.870 0.002 0.000 0.954 82 L CA -0.506 54.337 54.840 0.005 0.000 0.844 82 L CB 1.967 44.031 42.059 0.007 0.000 1.302 82 L HN 0.608 nan 8.230 nan 0.000 0.405 83 E N 0.663 120.864 120.200 0.002 0.000 2.238 83 E HA 0.649 4.999 4.350 0.000 0.000 0.252 83 E C -0.411 176.188 176.600 -0.001 0.000 1.317 83 E CA -0.814 55.586 56.400 -0.000 0.000 0.921 83 E CB -0.355 29.344 29.700 -0.000 0.000 1.626 83 E HN 0.847 nan 8.360 nan 0.000 0.488 84 G N 0.774 109.573 108.800 -0.002 0.000 2.542 84 G HA2 -0.193 3.767 3.960 0.000 0.000 0.176 84 G HA3 -0.193 3.767 3.960 0.000 0.000 0.176 84 G C 0.207 175.106 174.900 -0.003 0.000 0.335 84 G CA 0.185 45.284 45.100 -0.002 0.000 0.972 84 G HN 0.758 nan 8.290 nan 0.000 0.420 85 L N 0.904 122.124 121.223 -0.005 0.000 7.870 85 L HA -0.170 4.170 4.340 0.000 0.000 0.413 85 L C 1.310 178.175 176.870 -0.007 0.000 1.765 85 L CA 0.896 55.732 54.840 -0.007 0.000 0.517 85 L CB -0.936 41.119 42.059 -0.008 0.000 1.412 85 L HN 0.490 nan 8.230 nan 0.000 0.250 86 S N 0.377 116.073 115.700 -0.006 0.000 2.526 86 S HA 0.147 4.617 4.470 0.000 0.000 0.247 86 S C -0.764 173.830 174.600 -0.011 0.000 1.076 86 S CA -0.846 57.351 58.200 -0.005 0.000 1.105 86 S CB 0.133 63.333 63.200 0.001 0.000 0.793 86 S HN 0.481 nan 8.310 nan 0.000 0.458 87 P HA -0.259 nan 4.420 nan 0.000 0.211 87 P C 1.331 178.608 177.300 -0.038 0.000 1.181 87 P CA 1.397 64.477 63.100 -0.033 0.000 0.929 87 P CB 0.131 31.809 31.700 -0.036 0.000 0.789 88 K N 0.273 120.654 120.400 -0.033 0.000 2.442 88 K HA -0.125 4.195 4.320 0.000 0.000 0.198 88 K C 1.537 178.131 176.600 -0.009 0.000 1.042 88 K CA 1.034 57.304 56.287 -0.028 0.000 0.958 88 K CB -0.096 32.391 32.500 -0.022 0.000 0.766 88 K HN 0.194 nan 8.250 nan 0.000 0.474 89 E N -0.039 120.159 120.200 -0.004 0.000 2.474 89 E HA 0.011 4.361 4.350 0.000 0.000 0.195 89 E C 1.250 177.859 176.600 0.015 0.000 1.039 89 E CA -0.125 56.279 56.400 0.007 0.000 0.881 89 E CB 0.388 30.090 29.700 0.004 0.000 0.970 89 E HN 0.195 nan 8.360 nan 0.000 0.486 90 I N 1.037 121.615 120.570 0.014 0.000 2.681 90 I HA -0.062 4.108 4.170 0.000 0.000 0.247 90 I C 2.272 178.428 176.117 0.065 0.000 1.091 90 I CA 0.828 62.147 61.300 0.031 0.000 1.442 90 I CB -0.854 37.158 38.000 0.020 0.000 1.219 90 I HN 0.008 nan 8.210 nan 0.000 0.451 91 K N 1.523 121.955 120.400 0.052 0.000 2.000 91 K HA -0.308 4.012 4.320 0.000 0.000 0.218 91 K C 2.211 178.890 176.600 0.130 0.000 1.053 91 K CA 2.409 58.754 56.287 0.098 0.000 0.946 91 K CB -0.063 32.399 32.500 -0.063 0.000 0.723 91 K HN -0.099 nan 8.250 nan 0.000 0.446 92 K N 1.264 121.705 120.400 0.067 0.000 2.034 92 K HA -0.171 4.149 4.320 0.000 0.000 0.214 92 K C 1.624 178.262 176.600 0.063 0.000 1.051 92 K CA 1.992 58.316 56.287 0.061 0.000 0.931 92 K CB -0.268 32.252 32.500 0.033 0.000 0.715 92 K HN 0.193 nan 8.250 nan 0.000 0.446 93 E N -0.027 120.205 120.200 0.053 0.000 2.526 93 E HA -0.072 4.278 4.350 0.000 0.000 0.198 93 E C 0.015 176.649 176.600 0.057 0.000 1.091 93 E CA 0.292 56.720 56.400 0.046 0.000 0.880 93 E CB -0.048 29.673 29.700 0.034 0.000 0.873 93 E HN 0.200 nan 8.360 nan 0.000 0.527 94 L N 0.902 122.177 121.223 0.087 0.000 3.036 94 L HA 0.176 4.516 4.340 0.000 0.000 0.237 94 L C 0.372 177.274 176.870 0.054 0.000 1.319 94 L CA -0.081 54.809 54.840 0.084 0.000 1.112 94 L CB -0.519 41.627 42.059 0.146 0.000 1.480 94 L HN 0.081 nan 8.230 nan 0.000 0.506 95 L N 0.000 121.248 121.223 0.042 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.855 54.840 0.024 0.000 0.813 95 L CB 0.000 42.067 42.059 0.013 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502