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 1xkb_1_B DATA FIRST_RESID 50 DATA SEQUENCE cETSPcQNQG KcKXGLGEYT cTcLEGFEGK NcELFTRKLc SLDNGDcDQF DATA SEQUENCE cHEEQNSVVc ScARGYTLAD NGKAcIPTGP YPCGKQTLER 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 50 c HA 0.000 nan 4.570 nan 0.000 0.325 50 c C 0.000 174.058 174.090 -0.053 0.000 1.270 50 c CA 0.000 56.291 56.329 -0.064 0.000 1.963 50 c CB 0.000 42.539 42.510 0.049 0.000 2.134 51 E N 1.743 121.912 120.200 -0.052 0.000 2.510 51 E HA -0.173 4.177 4.350 0.001 0.000 0.202 51 E C 1.721 178.291 176.600 -0.050 0.000 1.072 51 E CA 1.589 57.966 56.400 -0.038 0.000 0.883 51 E CB 0.230 29.911 29.700 -0.033 0.000 0.818 51 E HN 0.826 nan 8.360 nan 0.000 0.548 52 T N -3.428 111.078 114.554 -0.081 0.000 3.069 52 T HA 0.070 4.420 4.350 0.001 0.000 0.252 52 T C 0.490 175.149 174.700 -0.067 0.000 1.053 52 T CA 0.351 62.401 62.100 -0.083 0.000 0.964 52 T CB 0.175 68.969 68.868 -0.123 0.000 1.005 52 T HN 0.011 nan 8.240 nan 0.000 0.532 53 S N 1.869 117.537 115.700 -0.053 0.000 3.884 53 S HA -0.044 4.426 4.470 0.001 0.000 0.374 53 S C -2.379 172.207 174.600 -0.022 0.000 0.971 53 S CA 0.357 58.543 58.200 -0.024 0.000 1.152 53 S CB -1.714 61.475 63.200 -0.018 0.000 0.877 53 S HN 0.619 nan 8.310 nan 0.000 0.491 54 P HA 0.493 nan 4.420 nan 0.000 0.220 54 P C -0.665 176.738 177.300 0.171 0.000 1.793 54 P CA -0.205 62.895 63.100 0.000 0.000 0.917 54 P CB -0.426 31.090 31.700 -0.306 0.000 1.755 55 c N 0.753 119.413 118.600 0.101 0.000 2.679 55 c HA 0.266 4.837 4.570 0.001 0.000 0.354 55 c C 0.377 174.490 174.090 0.038 0.000 1.067 55 c CA -0.848 55.539 56.329 0.096 0.000 1.317 55 c CB 1.053 43.623 42.510 0.100 0.000 1.843 55 c HN 0.287 nan 8.230 nan 0.000 0.459 56 Q N 0.845 120.659 119.800 0.023 0.000 2.526 56 Q HA 0.180 4.521 4.340 0.001 0.000 0.207 56 Q C 0.453 176.394 176.000 -0.097 0.000 1.078 56 Q CA 0.033 55.818 55.803 -0.030 0.000 1.041 56 Q CB 0.268 28.995 28.738 -0.019 0.000 1.228 56 Q HN 0.772 nan 8.270 nan 0.000 0.603 57 N N 0.931 119.499 118.700 -0.219 0.000 2.698 57 N HA -0.241 4.499 4.740 0.001 0.000 0.258 57 N C -1.158 174.213 175.510 -0.232 0.000 0.978 57 N CA 0.744 53.515 53.050 -0.465 0.000 0.777 57 N CB -0.850 36.956 38.487 -1.137 0.000 0.907 57 N HN 0.437 nan 8.380 nan 0.000 0.543 58 Q N -2.653 117.091 119.800 -0.094 0.000 2.409 58 Q HA -0.197 4.144 4.340 0.001 0.000 0.363 58 Q C 0.294 176.321 176.000 0.046 0.000 1.356 58 Q CA 0.777 56.576 55.803 -0.006 0.000 1.044 58 Q CB -1.444 27.304 28.738 0.017 0.000 1.173 58 Q HN 0.612 nan 8.270 nan 0.000 0.309 59 G N 1.346 110.171 108.800 0.042 0.000 2.533 59 G HA2 0.581 4.541 3.960 0.001 0.000 0.304 59 G HA3 0.581 4.541 3.960 0.001 0.000 0.304 59 G C -0.824 174.106 174.900 0.051 0.000 1.263 59 G CA -0.905 44.231 45.100 0.061 0.000 0.964 59 G HN 0.090 nan 8.290 nan 0.000 0.479 60 K N 0.264 120.692 120.400 0.048 0.000 2.234 60 K HA 0.345 4.665 4.320 0.001 0.000 0.277 60 K C -0.712 175.919 176.600 0.051 0.000 1.038 60 K CA -0.362 55.950 56.287 0.043 0.000 0.888 60 K CB 1.684 34.203 32.500 0.032 0.000 1.091 60 K HN 0.367 nan 8.250 nan 0.000 0.467 61 c N 2.962 121.601 118.600 0.065 0.000 2.351 61 c HA 0.591 5.161 4.570 0.001 0.000 0.359 61 c C -0.105 174.033 174.090 0.080 0.000 1.193 61 c CA -0.098 56.290 56.329 0.098 0.000 2.270 61 c CB 0.395 42.981 42.510 0.127 0.000 2.369 61 c HN 0.722 nan 8.230 nan 0.000 0.553 65 L N -0.632 120.613 121.223 0.037 0.000 3.678 65 L HA -0.229 4.112 4.340 0.001 0.000 0.425 65 L C 1.242 178.133 176.870 0.034 0.000 1.240 65 L CA 1.395 56.254 54.840 0.030 0.000 0.876 65 L CB -1.854 40.215 42.059 0.018 0.000 1.766 65 L HN 0.670 nan 8.230 nan 0.000 0.917 66 G N -0.537 108.293 108.800 0.049 0.000 2.892 66 G HA2 0.255 4.216 3.960 0.001 0.000 0.184 66 G HA3 0.255 4.216 3.960 0.001 0.000 0.184 66 G C -0.174 174.771 174.900 0.075 0.000 1.238 66 G CA 0.337 45.466 45.100 0.048 0.000 0.722 66 G HN 0.244 nan 8.290 nan 0.000 0.777 67 E N 0.099 120.349 120.200 0.083 0.000 2.281 67 E HA 0.492 4.843 4.350 0.001 0.000 0.266 67 E C -1.123 175.548 176.600 0.118 0.000 0.893 67 E CA -0.897 55.565 56.400 0.103 0.000 0.798 67 E CB 1.639 31.356 29.700 0.029 0.000 1.245 67 E HN 0.412 nan 8.360 nan 0.000 0.410 68 Y N 1.414 121.718 120.300 0.006 0.000 2.340 68 Y HA 0.832 5.383 4.550 0.001 0.000 0.327 68 Y C -0.245 175.660 175.900 0.009 0.000 1.321 68 Y CA -0.606 57.498 58.100 0.007 0.000 1.433 68 Y CB 0.789 39.253 38.460 0.006 0.000 1.373 68 Y HN 0.296 nan 8.280 nan 0.000 0.538 69 T N -0.708 113.700 114.554 -0.243 0.000 2.886 69 T HA 0.487 4.838 4.350 0.001 0.000 0.330 69 T C -1.649 172.989 174.700 -0.103 0.000 1.488 69 T CA -0.936 60.981 62.100 -0.305 0.000 1.054 69 T CB 0.505 69.275 68.868 -0.165 0.000 1.348 69 T HN 0.889 nan 8.240 nan 0.000 0.489 70 c N 1.600 120.147 118.600 -0.089 0.000 2.456 70 c HA 0.769 5.339 4.570 0.001 0.000 0.325 70 c C 0.520 174.616 174.090 0.010 0.000 1.217 70 c CA -0.782 55.548 56.329 0.003 0.000 1.687 70 c CB 1.205 43.738 42.510 0.038 0.000 2.270 70 c HN 0.971 nan 8.230 nan 0.000 0.499 71 T N 1.976 116.548 114.554 0.029 0.000 3.016 71 T HA 0.241 4.591 4.350 0.001 0.000 0.335 71 T C 0.165 174.899 174.700 0.057 0.000 1.176 71 T CA -0.205 61.914 62.100 0.031 0.000 0.987 71 T CB -0.344 68.539 68.868 0.025 0.000 1.073 71 T HN 0.785 nan 8.240 nan 0.000 0.547 72 c N 3.662 122.304 118.600 0.071 0.000 2.652 72 c HA 0.335 4.906 4.570 0.001 0.000 0.412 72 c C 1.607 175.762 174.090 0.107 0.000 1.294 72 c CA -0.980 55.428 56.329 0.131 0.000 2.127 72 c CB -0.550 42.049 42.510 0.148 0.000 2.691 72 c HN 0.759 nan 8.230 nan 0.000 0.615 73 L N 0.888 122.225 121.223 0.189 0.000 2.739 73 L HA 0.232 4.573 4.340 0.001 0.000 0.175 73 L C 0.746 177.502 176.870 -0.191 0.000 1.140 73 L CA -0.145 54.719 54.840 0.039 0.000 1.033 73 L CB 0.025 42.180 42.059 0.160 0.000 1.834 73 L HN 0.658 nan 8.230 nan 0.000 0.498 74 E N -0.784 119.229 120.200 -0.312 0.000 2.052 74 E HA 0.355 4.706 4.350 0.001 0.000 0.283 74 E C 0.241 176.440 176.600 -0.668 0.000 1.071 74 E CA 0.802 56.986 56.400 -0.359 0.000 0.851 74 E CB 0.140 29.705 29.700 -0.225 0.000 1.066 74 E HN 0.645 nan 8.360 nan 0.000 0.396 75 G N 3.787 112.223 108.800 -0.608 0.000 2.617 75 G HA2 -0.205 3.755 3.960 0.001 0.000 0.197 75 G HA3 -0.205 3.755 3.960 0.001 0.000 0.197 75 G C -0.301 174.301 174.900 -0.497 0.000 1.017 75 G CA -0.218 44.497 45.100 -0.642 0.000 0.713 75 G HN 0.387 nan 8.290 nan 0.000 0.481 76 F N 1.965 121.886 119.950 -0.049 0.000 2.461 76 F HA 0.842 5.369 4.527 0.001 0.000 0.332 76 F C 0.677 176.497 175.800 0.033 0.000 1.073 76 F CA -0.643 57.362 58.000 0.008 0.000 1.017 76 F CB 0.984 39.971 39.000 -0.020 0.000 1.301 76 F HN 0.525 nan 8.300 nan 0.000 0.492 77 E N -1.121 119.239 120.200 0.267 0.000 2.421 77 E HA 0.572 4.922 4.350 0.001 0.000 0.276 77 E C -0.737 175.941 176.600 0.130 0.000 1.154 77 E CA -1.097 55.392 56.400 0.147 0.000 0.883 77 E CB 1.307 31.063 29.700 0.094 0.000 1.429 77 E HN 1.265 nan 8.360 nan 0.000 0.436 78 G N 0.350 109.197 108.800 0.078 0.000 2.612 78 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 78 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 78 G C 0.122 175.045 174.900 0.039 0.000 1.274 78 G CA -0.111 45.024 45.100 0.059 0.000 0.849 78 G HN 0.535 nan 8.290 nan 0.000 0.595 79 K N -0.284 120.129 120.400 0.022 0.000 2.127 79 K HA -0.166 4.154 4.320 0.001 0.000 0.208 79 K C 1.350 177.962 176.600 0.020 0.000 1.047 79 K CA 2.080 58.363 56.287 -0.006 0.000 0.927 79 K CB -0.085 32.421 32.500 0.009 0.000 0.716 79 K HN 0.378 nan 8.250 nan 0.000 0.450 80 N N -1.232 117.506 118.700 0.064 0.000 2.351 80 N HA 0.123 4.863 4.740 0.001 0.000 0.254 80 N C -0.912 174.643 175.510 0.076 0.000 1.241 80 N CA 0.002 53.103 53.050 0.085 0.000 0.883 80 N CB 0.525 39.072 38.487 0.101 0.000 1.202 80 N HN 0.118 nan 8.380 nan 0.000 0.512 81 c N 1.190 119.845 118.600 0.092 0.000 4.331 81 c HA -0.128 4.442 4.570 0.001 0.000 0.293 81 c C 1.652 175.822 174.090 0.133 0.000 1.436 81 c CA 0.822 57.234 56.329 0.139 0.000 1.993 81 c CB -2.037 40.550 42.510 0.129 0.000 1.266 81 c HN 0.607 nan 8.230 nan 0.000 0.795 82 E N -0.679 119.594 120.200 0.122 0.000 2.465 82 E HA 0.226 4.577 4.350 0.001 0.000 0.191 82 E C -0.081 176.632 176.600 0.189 0.000 1.053 82 E CA 0.242 56.720 56.400 0.131 0.000 0.869 82 E CB 0.097 29.838 29.700 0.068 0.000 0.977 82 E HN 0.589 nan 8.360 nan 0.000 0.483 83 L N 2.249 123.621 121.223 0.248 0.000 2.316 83 L HA 0.329 4.670 4.340 0.001 0.000 0.280 83 L C -0.513 176.628 176.870 0.452 0.000 1.006 83 L CA -0.781 54.203 54.840 0.240 0.000 0.836 83 L CB 0.749 42.888 42.059 0.134 0.000 1.221 83 L HN -0.125 nan 8.230 nan 0.000 0.418 84 F N 1.234 121.269 119.950 0.142 0.000 2.450 84 F HA 0.227 4.754 4.527 0.001 0.000 0.339 84 F C 1.702 177.554 175.800 0.087 0.000 1.146 84 F CA -0.407 57.700 58.000 0.179 0.000 1.267 84 F CB 0.141 39.233 39.000 0.153 0.000 1.178 84 F HN 0.445 nan 8.300 nan 0.000 0.585 85 T N 1.041 115.732 114.554 0.230 0.000 3.086 85 T HA 0.121 4.471 4.350 0.001 0.000 0.250 85 T C 0.483 175.235 174.700 0.086 0.000 1.074 85 T CA -0.033 62.130 62.100 0.104 0.000 0.988 85 T CB -0.168 68.710 68.868 0.017 0.000 0.988 85 T HN 0.227 nan 8.240 nan 0.000 0.530 86 R N 2.727 123.308 120.500 0.134 0.000 2.265 86 R HA 0.577 4.917 4.340 0.001 0.000 0.319 86 R C 0.055 176.423 176.300 0.113 0.000 1.006 86 R CA -0.473 55.687 56.100 0.100 0.000 0.880 86 R CB 0.844 31.199 30.300 0.092 0.000 1.077 86 R HN 0.387 nan 8.270 nan 0.000 0.454 87 K N 1.081 121.520 120.400 0.066 0.000 2.439 87 K HA 0.592 4.913 4.320 0.001 0.000 0.260 87 K C -1.134 175.486 176.600 0.033 0.000 1.032 87 K CA -0.997 55.320 56.287 0.050 0.000 0.882 87 K CB 1.082 33.604 32.500 0.037 0.000 1.420 87 K HN 0.073 nan 8.250 nan 0.000 0.455 88 L N 0.146 121.384 121.223 0.026 0.000 2.299 88 L HA 0.372 4.713 4.340 0.001 0.000 0.268 88 L C 1.080 177.962 176.870 0.020 0.000 1.012 88 L CA -0.680 54.172 54.840 0.019 0.000 0.816 88 L CB 1.125 43.194 42.059 0.018 0.000 1.355 88 L HN 0.995 nan 8.230 nan 0.000 0.457 89 c N -0.658 117.956 118.600 0.023 0.000 2.403 89 c HA -0.143 4.427 4.570 0.001 0.000 0.279 89 c C 2.755 176.861 174.090 0.028 0.000 1.269 89 c CA 1.268 57.616 56.329 0.032 0.000 1.774 89 c CB -1.002 41.535 42.510 0.046 0.000 1.993 89 c HN 0.958 nan 8.230 nan 0.000 0.496 90 S N -0.219 115.493 115.700 0.021 0.000 2.428 90 S HA -0.032 4.438 4.470 0.001 0.000 0.230 90 S C 0.406 175.014 174.600 0.012 0.000 1.014 90 S CA 0.598 58.808 58.200 0.016 0.000 0.957 90 S CB -0.318 62.889 63.200 0.012 0.000 0.784 90 S HN 0.458 nan 8.310 nan 0.000 0.499 91 L N 2.717 123.948 121.223 0.012 0.000 2.276 91 L HA 0.442 4.782 4.340 0.001 0.000 0.286 91 L C -0.801 176.076 176.870 0.012 0.000 1.024 91 L CA 0.338 55.183 54.840 0.009 0.000 0.826 91 L CB 0.367 42.429 42.059 0.006 0.000 1.211 91 L HN 0.084 nan 8.230 nan 0.000 0.422 92 D N 3.525 123.931 120.400 0.010 0.000 2.772 92 D HA -0.265 4.375 4.640 0.001 0.000 0.233 92 D C 0.623 176.930 176.300 0.013 0.000 1.143 92 D CA 1.194 55.200 54.000 0.010 0.000 0.700 92 D CB -0.875 39.931 40.800 0.010 0.000 1.076 92 D HN 0.934 nan 8.370 nan 0.000 0.430 93 N N -0.776 117.935 118.700 0.018 0.000 2.681 93 N HA -0.283 4.457 4.740 0.001 0.000 0.250 93 N C 0.995 176.521 175.510 0.027 0.000 1.133 93 N CA 2.547 55.612 53.050 0.025 0.000 0.732 93 N CB -1.083 37.417 38.487 0.021 0.000 1.107 93 N HN 0.905 nan 8.380 nan 0.000 0.559 94 G N -1.122 107.691 108.800 0.022 0.000 2.168 94 G HA2 -0.328 3.632 3.960 0.001 0.000 0.263 94 G HA3 -0.328 3.632 3.960 0.001 0.000 0.263 94 G C 0.436 175.345 174.900 0.015 0.000 0.977 94 G CA 0.651 45.764 45.100 0.020 0.000 0.659 94 G HN 0.684 nan 8.290 nan 0.000 0.533 95 D N -2.585 117.821 120.400 0.011 0.000 2.839 95 D HA -0.177 4.464 4.640 0.001 0.000 0.194 95 D C 0.963 177.260 176.300 -0.004 0.000 0.988 95 D CA 1.137 55.140 54.000 0.004 0.000 1.009 95 D CB -1.926 38.877 40.800 0.005 0.000 1.067 95 D HN 0.809 nan 8.370 nan 0.000 0.444 96 c N 0.543 119.142 118.600 -0.002 0.000 2.689 96 c HA 0.154 4.725 4.570 0.001 0.000 0.409 96 c C 2.103 176.166 174.090 -0.045 0.000 1.293 96 c CA -0.144 56.175 56.329 -0.017 0.000 2.136 96 c CB 0.516 43.029 42.510 0.005 0.000 2.719 96 c HN 0.215 nan 8.230 nan 0.000 0.644 97 D N -0.889 119.460 120.400 -0.085 0.000 2.213 97 D HA -0.018 4.622 4.640 0.001 0.000 0.205 97 D C 1.645 177.834 176.300 -0.184 0.000 0.961 97 D CA 1.256 55.186 54.000 -0.118 0.000 0.853 97 D CB 0.390 41.112 40.800 -0.130 0.000 0.967 97 D HN 0.697 nan 8.370 nan 0.000 0.496 98 Q N -1.062 118.581 119.800 -0.262 0.000 2.784 98 Q HA 0.227 4.568 4.340 0.001 0.000 0.207 98 Q C -0.371 175.504 176.000 -0.209 0.000 1.021 98 Q CA -0.584 54.974 55.803 -0.409 0.000 0.417 98 Q CB 0.110 28.314 28.738 -0.890 0.000 4.567 98 Q HN 0.001 nan 8.270 nan 0.000 0.306 99 F N 1.205 121.127 119.950 -0.046 0.000 2.471 99 F HA 0.330 4.858 4.527 0.001 0.000 0.353 99 F C 0.292 176.114 175.800 0.037 0.000 1.113 99 F CA -1.378 56.613 58.000 -0.016 0.000 1.262 99 F CB 0.439 39.416 39.000 -0.039 0.000 1.146 99 F HN 0.241 nan 8.300 nan 0.000 0.578 100 c N 5.316 124.073 118.600 0.262 0.000 2.626 100 c HA 0.802 5.372 4.570 0.001 0.000 0.310 100 c C -1.017 173.232 174.090 0.266 0.000 1.191 100 c CA -0.043 56.414 56.329 0.212 0.000 1.517 100 c CB 0.632 43.213 42.510 0.118 0.000 2.102 100 c HN 1.051 nan 8.230 nan 0.000 0.479 101 H N 2.510 121.612 119.070 0.053 0.000 2.987 101 H HA 0.533 5.089 4.556 0.001 0.000 0.316 101 H C -1.890 173.455 175.328 0.028 0.000 1.380 101 H CA -0.589 55.480 56.048 0.034 0.000 1.160 101 H CB 0.923 30.702 29.762 0.029 0.000 1.865 101 H HN 0.728 nan 8.280 nan 0.000 0.521 102 E N 1.361 121.473 120.200 -0.147 0.000 2.263 102 E HA 0.623 4.974 4.350 0.001 0.000 0.264 102 E C -0.925 175.560 176.600 -0.191 0.000 0.923 102 E CA -0.994 55.287 56.400 -0.198 0.000 0.802 102 E CB 2.666 32.326 29.700 -0.068 0.000 1.228 102 E HN 0.619 nan 8.360 nan 0.000 0.417 103 E N 0.814 120.922 120.200 -0.154 0.000 2.372 103 E HA 0.014 4.364 4.350 0.001 0.000 0.279 103 E C -1.048 175.520 176.600 -0.053 0.000 0.946 103 E CA -0.695 55.653 56.400 -0.087 0.000 0.769 103 E CB 1.734 31.375 29.700 -0.098 0.000 1.230 103 E HN 0.574 nan 8.360 nan 0.000 0.442 104 Q N 2.278 122.062 119.800 -0.026 0.000 2.408 104 Q HA -0.371 3.969 4.340 0.001 0.000 0.290 104 Q C -0.324 175.666 176.000 -0.016 0.000 1.221 104 Q CA 1.271 57.064 55.803 -0.016 0.000 0.895 104 Q CB -2.081 26.648 28.738 -0.015 0.000 1.241 104 Q HN 0.816 nan 8.270 nan 0.000 0.494 105 N N -0.766 117.924 118.700 -0.018 0.000 2.714 105 N HA -0.182 4.558 4.740 0.001 0.000 0.250 105 N C -0.931 174.569 175.510 -0.017 0.000 1.117 105 N CA 1.434 54.477 53.050 -0.012 0.000 0.719 105 N CB -1.132 37.355 38.487 0.000 0.000 1.081 105 N HN 0.992 nan 8.380 nan 0.000 0.557 106 S N -2.353 113.325 115.700 -0.036 0.000 2.526 106 S HA 0.662 5.132 4.470 0.001 0.000 0.293 106 S C 0.121 174.676 174.600 -0.074 0.000 1.092 106 S CA -0.790 57.387 58.200 -0.040 0.000 0.980 106 S CB 2.582 65.761 63.200 -0.035 0.000 1.048 106 S HN 0.027 nan 8.310 nan 0.000 0.483 107 V N 2.624 122.504 119.914 -0.056 0.000 2.740 107 V HA 0.293 4.414 4.120 0.001 0.000 0.303 107 V C -0.347 175.689 176.094 -0.097 0.000 1.054 107 V CA 0.015 62.272 62.300 -0.072 0.000 1.106 107 V CB 1.243 33.052 31.823 -0.023 0.000 0.957 107 V HN 0.804 nan 8.190 nan 0.000 0.486 108 V N 5.037 124.854 119.914 -0.161 0.000 2.419 108 V HA 0.282 4.402 4.120 0.001 0.000 0.287 108 V C -0.065 176.081 176.094 0.088 0.000 1.017 108 V CA -0.651 61.580 62.300 -0.115 0.000 0.844 108 V CB 1.351 32.983 31.823 -0.318 0.000 1.011 108 V HN 0.992 nan 8.190 nan 0.000 0.429 109 c N 3.764 122.418 118.600 0.090 0.000 2.520 109 c HA 0.850 5.420 4.570 0.001 0.000 0.376 109 c C 0.923 175.093 174.090 0.133 0.000 1.268 109 c CA -0.127 56.270 56.329 0.113 0.000 2.414 109 c CB 0.788 43.321 42.510 0.038 0.000 2.521 109 c HN 1.045 nan 8.230 nan 0.000 0.618 110 S N 0.125 115.891 115.700 0.111 0.000 2.643 110 S HA 0.818 5.288 4.470 0.001 0.000 0.270 110 S C -0.995 173.549 174.600 -0.093 0.000 1.166 110 S CA -0.677 57.581 58.200 0.095 0.000 0.815 110 S CB 0.622 63.945 63.200 0.206 0.000 1.139 110 S HN 0.858 nan 8.310 nan 0.000 0.472 111 c N 0.313 118.853 118.600 -0.100 0.000 3.308 111 c HA 1.028 5.599 4.570 0.001 0.000 0.360 111 c C 0.792 174.817 174.090 -0.107 0.000 1.695 111 c CA -0.275 55.816 56.329 -0.398 0.000 1.366 111 c CB 0.869 43.223 42.510 -0.259 0.000 2.121 111 c HN 1.290 nan 8.230 nan 0.000 0.442 112 A N 0.143 122.869 122.820 -0.157 0.000 2.248 112 A HA 0.752 5.072 4.320 0.001 0.000 0.316 112 A C -0.140 177.574 177.584 0.217 0.000 1.101 112 A CA -0.411 51.725 52.037 0.165 0.000 0.875 112 A CB 0.151 19.240 19.000 0.148 0.000 1.207 112 A HN 0.824 nan 8.150 nan 0.000 0.504 113 R N -0.566 120.053 120.500 0.198 0.000 2.538 113 R HA 0.352 4.692 4.340 0.001 0.000 0.282 113 R C 1.137 177.546 176.300 0.182 0.000 1.009 113 R CA 1.944 58.137 56.100 0.156 0.000 1.063 113 R CB 0.005 30.371 30.300 0.110 0.000 0.945 113 R HN 1.711 nan 8.270 nan 0.000 0.414 114 G N 1.810 110.675 108.800 0.109 0.000 2.130 114 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 114 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 114 G C -0.873 173.937 174.900 -0.149 0.000 0.999 114 G CA -0.353 44.739 45.100 -0.014 0.000 0.686 114 G HN 0.541 nan 8.290 nan 0.000 0.515 115 Y N -0.289 120.007 120.300 -0.008 0.000 2.513 115 Y HA 0.594 5.145 4.550 0.001 0.000 0.340 115 Y C 0.378 176.266 175.900 -0.020 0.000 1.055 115 Y CA -0.176 57.908 58.100 -0.026 0.000 1.020 115 Y CB 2.183 40.610 38.460 -0.055 0.000 1.301 115 Y HN 0.437 nan 8.280 nan 0.000 0.453 116 T N 0.340 114.978 114.554 0.140 0.000 2.856 116 T HA 0.572 4.922 4.350 0.001 0.000 0.283 116 T C -1.117 173.624 174.700 0.068 0.000 1.008 116 T CA -0.862 61.285 62.100 0.079 0.000 0.997 116 T CB 1.566 70.459 68.868 0.041 0.000 0.992 116 T HN 0.469 nan 8.240 nan 0.000 0.454 117 L N 3.516 124.765 121.223 0.045 0.000 2.418 117 L HA 0.587 4.927 4.340 0.001 0.000 0.274 117 L C 0.850 177.733 176.870 0.022 0.000 1.135 117 L CA 0.096 54.952 54.840 0.026 0.000 0.870 117 L CB -0.593 41.481 42.059 0.025 0.000 1.154 117 L HN 1.047 nan 8.230 nan 0.000 0.462 118 A N 3.789 126.619 122.820 0.016 0.000 2.521 118 A HA -0.060 4.261 4.320 0.001 0.000 0.237 118 A C 1.153 178.741 177.584 0.007 0.000 1.087 118 A CA 0.591 52.635 52.037 0.011 0.000 0.777 118 A CB -0.097 18.907 19.000 0.007 0.000 1.035 118 A HN 0.908 nan 8.150 nan 0.000 0.510 119 D N 0.040 120.442 120.400 0.004 0.000 2.178 119 D HA -0.181 4.459 4.640 0.001 0.000 0.201 119 D C 1.478 177.777 176.300 -0.001 0.000 0.980 119 D CA 1.815 55.816 54.000 0.001 0.000 0.842 119 D CB -0.081 40.719 40.800 -0.001 0.000 0.948 119 D HN 0.683 nan 8.370 nan 0.000 0.472 120 N N -0.216 118.482 118.700 -0.003 0.000 2.573 120 N HA -0.027 4.714 4.740 0.001 0.000 0.187 120 N C 1.576 177.083 175.510 -0.004 0.000 1.107 120 N CA 1.269 54.315 53.050 -0.006 0.000 0.918 120 N CB -0.567 37.916 38.487 -0.007 0.000 0.966 120 N HN 0.241 nan 8.380 nan 0.000 0.448 121 G N -0.467 108.333 108.800 0.000 0.000 2.162 121 G HA2 -0.371 3.589 3.960 0.001 0.000 0.260 121 G HA3 -0.371 3.589 3.960 0.001 0.000 0.260 121 G C 0.999 175.900 174.900 0.002 0.000 0.976 121 G CA 0.955 46.057 45.100 0.004 0.000 0.655 121 G HN 0.502 nan 8.290 nan 0.000 0.533 122 K N -0.125 120.272 120.400 -0.005 0.000 2.362 122 K HA 0.660 4.981 4.320 0.001 0.000 0.203 122 K C 1.568 178.153 176.600 -0.025 0.000 1.198 122 K CA 0.866 57.146 56.287 -0.012 0.000 0.908 122 K CB 0.153 32.647 32.500 -0.010 0.000 1.236 122 K HN 0.722 nan 8.250 nan 0.000 0.487 123 A N 0.480 123.289 122.820 -0.018 0.000 2.407 123 A HA 0.283 4.604 4.320 0.001 0.000 0.248 123 A C -0.415 177.161 177.584 -0.014 0.000 1.082 123 A CA -0.176 51.850 52.037 -0.018 0.000 0.785 123 A CB 0.170 19.167 19.000 -0.004 0.000 1.020 123 A HN 0.426 nan 8.150 nan 0.000 0.489 124 c N 2.879 121.469 118.600 -0.016 0.000 2.271 124 c HA 0.503 5.074 4.570 0.001 0.000 0.323 124 c C 0.080 174.283 174.090 0.188 0.000 1.245 124 c CA -0.319 56.028 56.329 0.031 0.000 1.548 124 c CB -1.235 41.174 42.510 -0.168 0.000 2.214 124 c HN 0.661 nan 8.230 nan 0.000 0.477 125 I N 7.104 127.772 120.570 0.163 0.000 2.331 125 I HA 0.295 4.466 4.170 0.001 0.000 0.292 125 I C -1.914 174.232 176.117 0.047 0.000 0.998 125 I CA -1.596 59.768 61.300 0.106 0.000 1.267 125 I CB 1.136 39.157 38.000 0.035 0.000 1.386 125 I HN 0.403 nan 8.210 nan 0.000 0.476 126 P HA 0.077 nan 4.420 nan 0.000 0.276 126 P C 0.541 177.703 177.300 -0.231 0.000 1.235 126 P CA -0.285 62.560 63.100 -0.424 0.000 0.772 126 P CB 0.939 32.345 31.700 -0.490 0.000 0.871 127 T N -0.072 114.353 114.554 -0.215 0.000 3.129 127 T HA 0.263 4.614 4.350 0.001 0.000 0.251 127 T C 0.883 175.511 174.700 -0.120 0.000 1.117 127 T CA 0.130 62.157 62.100 -0.121 0.000 1.034 127 T CB -0.285 68.537 68.868 -0.078 0.000 0.968 127 T HN 0.454 nan 8.240 nan 0.000 0.526 128 G N 1.314 110.014 108.800 -0.167 0.000 2.714 128 G HA2 0.596 4.557 3.960 0.001 0.000 0.292 128 G HA3 0.596 4.557 3.960 0.001 0.000 0.292 128 G C -2.107 172.694 174.900 -0.165 0.000 1.308 128 G CA -1.539 43.485 45.100 -0.127 0.000 0.964 128 G HN -0.017 nan 8.290 nan 0.000 0.484 129 P HA 0.124 nan 4.420 nan 0.000 0.226 129 P C -0.612 176.333 177.300 -0.592 0.000 1.161 129 P CA 0.646 63.537 63.100 -0.348 0.000 0.804 129 P CB 0.322 31.834 31.700 -0.315 0.000 0.829 130 Y N 1.343 121.605 120.300 -0.063 0.000 2.787 130 Y HA 0.373 4.923 4.550 0.000 0.000 0.352 130 Y C -2.095 173.764 175.900 -0.069 0.000 1.027 130 Y CA -2.653 55.417 58.100 -0.049 0.000 1.219 130 Y CB 0.284 38.727 38.460 -0.027 0.000 1.110 130 Y HN -0.006 nan 8.280 nan 0.000 0.614 131 P HA 0.244 nan 4.420 nan 0.000 0.276 131 P C -0.111 177.244 177.300 0.090 0.000 1.244 131 P CA -0.581 62.452 63.100 -0.113 0.000 0.801 131 P CB 0.825 32.253 31.700 -0.454 0.000 1.006 132 C N -1.137 118.271 119.300 0.179 0.000 2.657 132 C HA 0.636 5.096 4.460 0.001 0.000 0.404 132 C C 1.610 176.727 174.990 0.212 0.000 1.291 132 C CA 0.552 59.687 59.018 0.194 0.000 2.218 132 C CB -0.676 27.175 27.740 0.185 0.000 2.687 132 C HN 1.021 nan 8.230 nan 0.000 0.634 133 G N 1.924 110.804 108.800 0.133 0.000 2.184 133 G HA2 -0.243 3.717 3.960 0.001 0.000 0.264 133 G HA3 -0.243 3.717 3.960 0.001 0.000 0.264 133 G C -0.173 174.783 174.900 0.094 0.000 0.975 133 G CA 0.813 45.971 45.100 0.098 0.000 0.642 133 G HN 0.924 nan 8.290 nan 0.000 0.536 134 K N 0.899 121.370 120.400 0.118 0.000 2.235 134 K HA 0.546 4.867 4.320 0.001 0.000 0.266 134 K C 0.442 177.096 176.600 0.091 0.000 0.980 134 K CA -0.374 55.972 56.287 0.099 0.000 0.849 134 K CB 1.050 33.615 32.500 0.108 0.000 1.098 134 K HN 0.362 nan 8.250 nan 0.000 0.445 135 Q N 0.870 120.712 119.800 0.070 0.000 2.311 135 Q HA 0.009 4.350 4.340 0.001 0.000 0.272 135 Q C 0.418 176.469 176.000 0.085 0.000 1.012 135 Q CA 0.188 56.032 55.803 0.068 0.000 0.891 135 Q CB 0.548 29.314 28.738 0.047 0.000 1.201 135 Q HN 0.687 nan 8.270 nan 0.000 0.391 136 T N 0.066 114.687 114.554 0.113 0.000 3.565 136 T HA 0.149 4.500 4.350 0.001 0.000 0.248 136 T C 0.301 175.069 174.700 0.114 0.000 1.033 136 T CA -0.269 61.932 62.100 0.169 0.000 0.952 136 T CB -0.584 68.419 68.868 0.225 0.000 1.072 136 T HN 0.328 nan 8.240 nan 0.000 0.609 137 L N 2.786 124.051 121.223 0.069 0.000 2.654 137 L HA 0.164 4.504 4.340 0.001 0.000 0.271 137 L C 1.319 178.216 176.870 0.045 0.000 1.169 137 L CA 0.534 55.403 54.840 0.048 0.000 0.947 137 L CB -0.140 41.938 42.059 0.032 0.000 1.232 137 L HN 0.600 nan 8.230 nan 0.000 0.486 138 E N 1.490 121.719 120.200 0.048 0.000 2.534 138 E HA 0.196 4.546 4.350 0.001 0.000 0.179 138 E C 0.152 176.773 176.600 0.036 0.000 0.916 138 E CA -0.495 55.929 56.400 0.039 0.000 1.354 138 E CB 0.539 30.273 29.700 0.057 0.000 1.321 138 E HN 0.492 nan 8.360 nan 0.000 0.663 139 R N 0.000 120.520 120.500 0.034 0.000 2.786 139 R HA 0.000 4.340 4.340 0.001 0.000 0.208 139 R CA 0.000 56.116 56.100 0.026 0.000 0.921 139 R CB 0.000 30.317 30.300 0.029 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535