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 1twf_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.218 176.600 -0.636 0.000 0.988 72 K CA 0.000 56.077 56.287 -0.349 0.000 0.838 72 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 73 A N 0.904 122.798 122.820 -1.543 0.000 2.435 73 A HA -0.166 4.154 4.320 0.000 0.000 0.686 73 A C -0.512 176.791 177.584 -0.469 0.000 0.139 73 A CA 0.321 51.861 52.037 -0.828 0.000 0.030 73 A CB -0.753 18.117 19.000 -0.218 0.000 3.973 73 A HN 0.386 nan 8.150 nan 0.000 0.548 74 I N 3.909 124.306 120.570 -0.289 0.000 2.534 74 I HA 0.416 4.586 4.170 0.000 0.000 0.288 74 I C -1.884 174.166 176.117 -0.111 0.000 1.077 74 I CA -1.932 59.267 61.300 -0.168 0.000 1.051 74 I CB 2.303 40.224 38.000 -0.130 0.000 1.234 74 I HN 0.733 nan 8.210 nan 0.000 0.425 75 P HA -0.053 nan 4.420 nan 0.000 0.266 75 P C 0.223 177.454 177.300 -0.115 0.000 1.186 75 P CA -0.084 62.963 63.100 -0.087 0.000 0.767 75 P CB 1.058 32.716 31.700 -0.071 0.000 0.820 76 K N 0.869 121.190 120.400 -0.132 0.000 2.360 76 K HA -0.115 4.205 4.320 0.000 0.000 0.201 76 K C 0.449 176.937 176.600 -0.186 0.000 1.046 76 K CA 1.078 57.246 56.287 -0.197 0.000 0.940 76 K CB 0.054 32.446 32.500 -0.180 0.000 0.748 76 K HN 0.447 nan 8.250 nan 0.000 0.465 77 D N -0.032 120.296 120.400 -0.120 0.000 2.326 77 D HA 0.102 4.742 4.640 0.000 0.000 0.251 77 D C -0.091 176.170 176.300 -0.066 0.000 1.023 77 D CA -0.089 53.858 54.000 -0.088 0.000 0.966 77 D CB 1.433 42.196 40.800 -0.062 0.000 1.156 77 D HN 0.093 nan 8.370 nan 0.000 0.494 78 Q N -0.932 118.847 119.800 -0.036 0.000 2.465 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.248 78 Q C -0.395 175.611 176.000 0.010 0.000 0.819 78 Q CA 0.719 56.515 55.803 -0.012 0.000 1.219 78 Q CB -1.088 27.637 28.738 -0.021 0.000 1.472 78 Q HN 0.229 nan 8.270 nan 0.000 0.630 79 R N 0.069 120.577 120.500 0.014 0.000 2.267 79 R HA 0.384 4.724 4.340 0.000 0.000 0.319 79 R C 1.054 177.468 176.300 0.189 0.000 1.067 79 R CA 0.731 56.893 56.100 0.103 0.000 0.936 79 R CB 0.586 30.919 30.300 0.056 0.000 1.006 79 R HN 0.335 nan 8.270 nan 0.000 0.452 80 A N 2.659 125.585 122.820 0.176 0.000 2.095 80 A HA 0.059 4.379 4.320 0.000 0.000 0.212 80 A C 0.696 178.377 177.584 0.162 0.000 1.162 80 A CA 0.338 52.462 52.037 0.146 0.000 0.753 80 A CB 0.252 19.306 19.000 0.091 0.000 0.840 80 A HN 0.630 nan 8.150 nan 0.000 0.468 81 T N 2.307 116.988 114.554 0.212 0.000 2.903 81 T HA 0.291 4.641 4.350 0.000 0.000 0.314 81 T C 0.585 175.256 174.700 -0.048 0.000 1.078 81 T CA 0.657 62.810 62.100 0.088 0.000 1.114 81 T CB 0.267 69.190 68.868 0.091 0.000 0.987 81 T HN 0.540 nan 8.240 nan 0.000 0.548 82 T N 3.302 117.753 114.554 -0.171 0.000 2.933 82 T HA 0.071 4.421 4.350 0.000 0.000 0.306 82 T C -1.775 172.612 174.700 -0.521 0.000 1.045 82 T CA -1.179 60.808 62.100 -0.187 0.000 1.143 82 T CB 0.173 68.976 68.868 -0.108 0.000 1.003 82 T HN 0.345 nan 8.240 nan 0.000 0.540 83 P HA 0.059 nan 4.420 nan 0.000 0.224 83 P C -0.127 176.944 177.300 -0.381 0.000 1.157 83 P CA 0.510 63.420 63.100 -0.317 0.000 0.799 83 P CB -0.007 31.645 31.700 -0.080 0.000 0.809 84 Y N -0.533 119.636 120.300 -0.218 0.000 2.336 84 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 84 Y C 1.329 177.114 175.900 -0.192 0.000 1.211 84 Y CA -0.531 57.476 58.100 -0.154 0.000 1.346 84 Y CB -0.065 38.331 38.460 -0.106 0.000 1.271 84 Y HN -0.137 nan 8.280 nan 0.000 0.538 85 M N 2.914 122.510 119.600 -0.005 0.000 2.233 85 M HA 0.208 4.688 4.480 0.000 0.000 0.350 85 M C 0.097 176.385 176.300 -0.021 0.000 1.176 85 M CA -0.291 54.985 55.300 -0.040 0.000 1.150 85 M CB 0.598 33.185 32.600 -0.022 0.000 1.530 85 M HN 0.855 nan 8.290 nan 0.000 0.459 86 T N 1.140 115.673 114.554 -0.035 0.000 2.899 86 T HA 0.314 4.664 4.350 0.000 0.000 0.284 86 T C 0.872 175.510 174.700 -0.103 0.000 1.004 86 T CA -0.581 61.493 62.100 -0.043 0.000 1.043 86 T CB 1.035 69.925 68.868 0.036 0.000 1.013 86 T HN 0.869 nan 8.240 nan 0.000 0.518 87 K N 0.640 120.888 120.400 -0.253 0.000 2.152 87 K HA -0.194 4.126 4.320 0.000 0.000 0.206 87 K C 1.521 177.936 176.600 -0.309 0.000 1.048 87 K CA 1.562 57.653 56.287 -0.327 0.000 0.933 87 K CB -0.767 31.449 32.500 -0.474 0.000 0.721 87 K HN 0.751 nan 8.250 nan 0.000 0.447 88 Y N 1.919 122.216 120.300 -0.005 0.000 2.109 88 Y HA -0.148 4.402 4.550 0.000 0.000 0.285 88 Y C 2.505 178.405 175.900 0.000 0.000 1.131 88 Y CA 1.377 59.476 58.100 -0.001 0.000 1.121 88 Y CB -0.286 38.174 38.460 -0.001 0.000 0.987 88 Y HN 0.109 nan 8.280 nan 0.000 0.495 89 E N 0.291 120.575 120.200 0.140 0.000 2.048 89 E HA -0.325 4.025 4.350 0.000 0.000 0.202 89 E C 2.267 178.893 176.600 0.044 0.000 1.021 89 E CA 1.741 58.186 56.400 0.075 0.000 0.825 89 E CB -0.281 29.441 29.700 0.036 0.000 0.756 89 E HN 0.302 nan 8.360 nan 0.000 0.454 90 R N 0.561 121.069 120.500 0.013 0.000 2.096 90 R HA -0.224 4.116 4.340 0.000 0.000 0.240 90 R C 2.256 178.564 176.300 0.014 0.000 1.139 90 R CA 1.594 57.696 56.100 0.003 0.000 0.952 90 R CB -0.310 29.979 30.300 -0.019 0.000 0.854 90 R HN 0.204 nan 8.270 nan 0.000 0.436 91 A N 0.843 123.675 122.820 0.019 0.000 1.902 91 A HA -0.205 4.115 4.320 0.000 0.000 0.217 91 A C 2.212 179.825 177.584 0.048 0.000 1.181 91 A CA 1.661 53.719 52.037 0.034 0.000 0.623 91 A CB -0.518 18.515 19.000 0.054 0.000 0.818 91 A HN 0.453 nan 8.150 nan 0.000 0.443 92 R N -0.486 120.052 120.500 0.062 0.000 2.093 92 R HA 0.104 4.444 4.340 0.000 0.000 0.224 92 R C 1.873 178.199 176.300 0.042 0.000 1.101 92 R CA 1.146 57.279 56.100 0.055 0.000 0.979 92 R CB -0.354 29.984 30.300 0.063 0.000 0.877 92 R HN 0.517 nan 8.270 nan 0.000 0.441 93 I N 0.597 121.190 120.570 0.038 0.000 2.179 93 I HA -0.282 3.888 4.170 0.000 0.000 0.242 93 I C 1.934 178.069 176.117 0.031 0.000 1.088 93 I CA 1.209 62.528 61.300 0.031 0.000 1.357 93 I CB -0.144 37.870 38.000 0.025 0.000 1.051 93 I HN 0.236 nan 8.210 nan 0.000 0.409 94 L N 0.235 121.475 121.223 0.028 0.000 2.265 94 L HA -0.121 4.219 4.340 0.000 0.000 0.215 94 L C 2.440 179.328 176.870 0.030 0.000 1.117 94 L CA 1.207 56.063 54.840 0.027 0.000 0.782 94 L CB -0.787 41.285 42.059 0.021 0.000 0.914 94 L HN 0.333 nan 8.230 nan 0.000 0.441 95 G N -1.388 107.431 108.800 0.032 0.000 2.441 95 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 95 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 95 G C 1.569 176.488 174.900 0.031 0.000 1.164 95 G CA 0.733 45.852 45.100 0.031 0.000 0.811 95 G HN 0.178 nan 8.290 nan 0.000 0.535 96 T N 0.640 115.214 114.554 0.034 0.000 2.701 96 T HA -0.069 4.281 4.350 0.000 0.000 0.263 96 T C 2.440 177.164 174.700 0.041 0.000 1.040 96 T CA 1.394 63.515 62.100 0.035 0.000 1.147 96 T CB -0.078 68.811 68.868 0.035 0.000 0.865 96 T HN 0.216 nan 8.240 nan 0.000 0.426 97 R N 1.680 122.208 120.500 0.047 0.000 2.105 97 R HA 0.060 4.400 4.340 0.000 0.000 0.239 97 R C 2.268 178.602 176.300 0.056 0.000 1.135 97 R CA 1.684 57.821 56.100 0.063 0.000 0.967 97 R CB -0.857 29.484 30.300 0.067 0.000 0.861 97 R HN 0.347 nan 8.270 nan 0.000 0.442 98 A N 0.159 123.004 122.820 0.042 0.000 2.015 98 A HA -0.065 4.255 4.320 0.000 0.000 0.219 98 A C 1.971 179.572 177.584 0.028 0.000 1.163 98 A CA 1.214 53.271 52.037 0.033 0.000 0.646 98 A CB -0.546 18.470 19.000 0.027 0.000 0.806 98 A HN 0.375 nan 8.150 nan 0.000 0.448 99 L N -0.049 121.191 121.223 0.028 0.000 2.093 99 L HA -0.168 4.172 4.340 0.000 0.000 0.208 99 L C 2.346 179.230 176.870 0.022 0.000 1.085 99 L CA 2.260 57.113 54.840 0.023 0.000 0.755 99 L CB -0.666 41.407 42.059 0.023 0.000 0.904 99 L HN 0.516 nan 8.230 nan 0.000 0.435 100 Q N -0.651 119.167 119.800 0.031 0.000 2.123 100 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 100 Q C 2.273 178.283 176.000 0.017 0.000 0.966 100 Q CA 1.730 57.550 55.803 0.029 0.000 0.845 100 Q CB -0.155 28.613 28.738 0.050 0.000 0.907 100 Q HN 0.553 nan 8.270 nan 0.000 0.439 101 I N 1.086 121.669 120.570 0.021 0.000 2.315 101 I HA -0.234 3.936 4.170 0.000 0.000 0.248 101 I C 2.490 178.607 176.117 0.000 0.000 1.117 101 I CA 1.281 62.585 61.300 0.006 0.000 1.404 101 I CB -0.374 37.636 38.000 0.016 0.000 1.071 101 I HN 0.231 nan 8.210 nan 0.000 0.419 102 S N 0.603 116.307 115.700 0.007 0.000 2.481 102 S HA -0.045 4.425 4.470 0.000 0.000 0.231 102 S C 1.604 176.205 174.600 0.000 0.000 0.996 102 S CA 0.629 58.832 58.200 0.004 0.000 0.942 102 S CB -0.289 62.915 63.200 0.007 0.000 0.768 102 S HN 0.408 nan 8.310 nan 0.000 0.520 103 M N 1.823 121.424 119.600 0.001 0.000 2.723 103 M HA 0.300 4.780 4.480 0.000 0.000 0.270 103 M C -0.228 176.067 176.300 -0.009 0.000 1.282 103 M CA -0.203 55.096 55.300 -0.002 0.000 0.995 103 M CB -0.324 32.277 32.600 0.003 0.000 1.430 103 M HN 0.233 nan 8.290 nan 0.000 0.477 104 N N -0.697 117.994 118.700 -0.014 0.000 2.778 104 N HA -0.142 4.598 4.740 0.000 0.000 0.249 104 N C 0.060 175.548 175.510 -0.037 0.000 1.069 104 N CA 0.890 53.926 53.050 -0.024 0.000 0.831 104 N CB -1.332 37.143 38.487 -0.020 0.000 1.142 104 N HN 0.556 nan 8.380 nan 0.000 0.573 105 A N 0.936 123.734 122.820 -0.036 0.000 2.445 105 A HA 0.473 4.793 4.320 0.000 0.000 0.242 105 A C -1.702 175.817 177.584 -0.109 0.000 1.075 105 A CA -0.615 51.390 52.037 -0.054 0.000 0.777 105 A CB 0.033 19.017 19.000 -0.026 0.000 1.013 105 A HN -0.016 nan 8.150 nan 0.000 0.493 106 P HA 0.285 nan 4.420 nan 0.000 0.269 106 P C -0.742 176.285 177.300 -0.455 0.000 1.209 106 P CA -0.131 62.800 63.100 -0.282 0.000 0.776 106 P CB 0.562 32.074 31.700 -0.314 0.000 0.876 107 V N 2.909 122.588 119.914 -0.392 0.000 2.630 107 V HA 0.248 4.368 4.120 0.000 0.000 0.305 107 V C 0.538 176.375 176.094 -0.428 0.000 1.046 107 V CA -0.027 62.065 62.300 -0.347 0.000 0.934 107 V CB 1.138 32.892 31.823 -0.115 0.000 1.003 107 V HN 0.449 nan 8.190 nan 0.000 0.451 108 F N 1.838 121.790 119.950 0.004 0.000 2.721 108 F HA 0.326 4.853 4.527 0.000 0.000 0.301 108 F C 0.502 176.303 175.800 0.003 0.000 1.096 108 F CA -0.022 57.980 58.000 0.003 0.000 1.308 108 F CB 0.214 39.216 39.000 0.004 0.000 1.086 108 F HN 0.170 nan 8.300 nan 0.000 0.587 109 V N 0.257 120.266 119.914 0.157 0.000 2.667 109 V HA 0.146 4.266 4.120 0.000 0.000 0.308 109 V C -0.191 175.932 176.094 0.049 0.000 1.048 109 V CA -1.301 61.056 62.300 0.096 0.000 0.928 109 V CB 1.861 33.736 31.823 0.086 0.000 1.004 109 V HN -0.054 nan 8.190 nan 0.000 0.444 110 D N 2.864 123.287 120.400 0.037 0.000 2.412 110 D HA 0.047 4.687 4.640 0.000 0.000 0.257 110 D C -0.447 175.863 176.300 0.016 0.000 1.217 110 D CA -0.152 53.861 54.000 0.021 0.000 0.897 110 D CB 0.943 41.755 40.800 0.019 0.000 1.132 110 D HN 0.225 nan 8.370 nan 0.000 0.493 111 L N 4.951 126.179 121.223 0.008 0.000 2.462 111 L HA 0.053 4.393 4.340 0.000 0.000 0.283 111 L C 1.093 177.966 176.870 0.005 0.000 1.166 111 L CA 0.408 55.252 54.840 0.006 0.000 0.964 111 L CB 0.043 42.101 42.059 -0.001 0.000 1.294 111 L HN 0.285 nan 8.230 nan 0.000 0.449 112 E N 2.672 122.877 120.200 0.008 0.000 2.515 112 E HA 0.322 4.672 4.350 0.000 0.000 0.315 112 E C 1.228 177.831 176.600 0.005 0.000 1.523 112 E CA 0.468 56.871 56.400 0.007 0.000 1.704 112 E CB 0.017 29.722 29.700 0.008 0.000 1.395 112 E HN 0.874 nan 8.360 nan 0.000 0.490 113 G N 1.088 109.890 108.800 0.004 0.000 2.475 113 G HA2 -0.249 3.711 3.960 0.000 0.000 0.209 113 G HA3 -0.249 3.711 3.960 0.000 0.000 0.209 113 G C 0.200 175.102 174.900 0.003 0.000 1.127 113 G CA -0.648 44.454 45.100 0.003 0.000 0.681 113 G HN 0.369 nan 8.290 nan 0.000 0.517 114 E N 1.294 121.497 120.200 0.005 0.000 2.604 114 E HA 0.212 4.562 4.350 0.000 0.000 0.267 114 E C 1.443 178.045 176.600 0.004 0.000 0.970 114 E CA 1.383 57.786 56.400 0.006 0.000 0.956 114 E CB 0.965 30.670 29.700 0.009 0.000 0.939 114 E HN 0.866 nan 8.360 nan 0.000 0.465 115 T N -1.812 112.744 114.554 0.004 0.000 3.048 115 T HA -0.055 4.295 4.350 0.000 0.000 0.254 115 T C 0.349 175.051 174.700 0.003 0.000 0.942 115 T CA -0.190 61.911 62.100 0.002 0.000 0.931 115 T CB 0.301 69.169 68.868 0.001 0.000 1.220 115 T HN 0.319 nan 8.240 nan 0.000 0.503 116 D N 4.072 124.476 120.400 0.005 0.000 2.371 116 D HA 0.130 4.770 4.640 0.000 0.000 0.256 116 D C -1.059 175.247 176.300 0.009 0.000 1.193 116 D CA -1.651 52.353 54.000 0.007 0.000 0.881 116 D CB 1.948 42.753 40.800 0.007 0.000 1.143 116 D HN 0.106 nan 8.370 nan 0.000 0.473 117 P HA -0.243 nan 4.420 nan 0.000 0.214 117 P C 1.792 179.104 177.300 0.019 0.000 1.169 117 P CA 0.728 63.836 63.100 0.014 0.000 0.908 117 P CB 0.201 31.909 31.700 0.013 0.000 0.791 118 L N -0.045 121.189 121.223 0.018 0.000 2.042 118 L HA -0.127 4.213 4.340 0.000 0.000 0.210 118 L C 2.770 179.652 176.870 0.019 0.000 1.076 118 L CA 1.937 56.788 54.840 0.019 0.000 0.749 118 L CB -1.389 40.680 42.059 0.016 0.000 0.893 118 L HN -0.208 nan 8.230 nan 0.000 0.432 119 R N -0.211 120.298 120.500 0.016 0.000 2.127 119 R HA -0.098 4.242 4.340 0.000 0.000 0.238 119 R C 2.034 178.346 176.300 0.019 0.000 1.134 119 R CA 1.855 57.964 56.100 0.015 0.000 0.975 119 R CB -0.568 29.739 30.300 0.011 0.000 0.865 119 R HN 0.587 nan 8.270 nan 0.000 0.447 120 I N -0.535 120.048 120.570 0.022 0.000 2.339 120 I HA -0.071 4.099 4.170 0.000 0.000 0.245 120 I C 2.290 178.431 176.117 0.041 0.000 1.096 120 I CA 0.931 62.248 61.300 0.029 0.000 1.408 120 I CB -0.513 37.503 38.000 0.025 0.000 1.092 120 I HN 0.210 nan 8.210 nan 0.000 0.423 121 A N 1.151 123.996 122.820 0.042 0.000 1.917 121 A HA -0.267 4.053 4.320 0.000 0.000 0.219 121 A C 2.383 179.991 177.584 0.041 0.000 1.182 121 A CA 1.975 54.042 52.037 0.050 0.000 0.633 121 A CB -0.714 18.312 19.000 0.043 0.000 0.819 121 A HN 0.364 nan 8.150 nan 0.000 0.448 122 M N -1.256 118.361 119.600 0.029 0.000 2.159 122 M HA -0.157 4.323 4.480 0.000 0.000 0.263 122 M C 2.261 178.575 176.300 0.024 0.000 1.063 122 M CA 2.011 57.324 55.300 0.022 0.000 1.110 122 M CB -0.297 32.312 32.600 0.016 0.000 1.374 122 M HN 0.490 nan 8.290 nan 0.000 0.411 123 K N 0.675 121.092 120.400 0.028 0.000 2.148 123 K HA -0.140 4.180 4.320 0.000 0.000 0.204 123 K C 1.577 178.199 176.600 0.037 0.000 1.050 123 K CA 1.223 57.528 56.287 0.029 0.000 0.942 123 K CB 0.136 32.654 32.500 0.030 0.000 0.724 123 K HN 0.351 nan 8.250 nan 0.000 0.446 124 E N 0.303 120.534 120.200 0.050 0.000 2.152 124 E HA -0.169 4.181 4.350 0.000 0.000 0.192 124 E C 1.879 178.495 176.600 0.027 0.000 0.983 124 E CA 0.706 57.142 56.400 0.060 0.000 0.818 124 E CB 0.017 29.779 29.700 0.104 0.000 0.758 124 E HN 0.191 nan 8.360 nan 0.000 0.467 125 L N 0.866 122.102 121.223 0.021 0.000 2.056 125 L HA -0.091 4.249 4.340 0.000 0.000 0.207 125 L C 2.174 179.046 176.870 0.004 0.000 1.078 125 L CA 1.854 56.698 54.840 0.008 0.000 0.749 125 L CB -0.460 41.604 42.059 0.010 0.000 0.901 125 L HN 0.013 nan 8.230 nan 0.000 0.433 126 A N -0.690 122.135 122.820 0.009 0.000 1.858 126 A HA -0.203 4.117 4.320 0.000 0.000 0.216 126 A C 2.088 179.675 177.584 0.006 0.000 1.190 126 A CA 1.733 53.774 52.037 0.007 0.000 0.617 126 A CB -0.693 18.313 19.000 0.010 0.000 0.827 126 A HN 0.583 nan 8.150 nan 0.000 0.443 127 E N -0.145 120.062 120.200 0.011 0.000 2.512 127 E HA -0.014 4.336 4.350 0.000 0.000 0.195 127 E C -0.435 176.165 176.600 -0.001 0.000 1.083 127 E CA -0.091 56.315 56.400 0.010 0.000 0.873 127 E CB 0.035 29.748 29.700 0.021 0.000 0.897 127 E HN 0.221 nan 8.360 nan 0.000 0.514 128 K N 0.637 121.032 120.400 -0.009 0.000 3.257 128 K HA -0.208 4.112 4.320 0.000 0.000 0.270 128 K C -0.439 176.131 176.600 -0.050 0.000 0.984 128 K CA 0.821 57.093 56.287 -0.026 0.000 0.739 128 K CB -1.424 31.062 32.500 -0.023 0.000 1.351 128 K HN 0.271 nan 8.250 nan 0.000 0.463 129 K N 0.247 120.611 120.400 -0.060 0.000 2.896 129 K HA 0.326 4.646 4.320 0.000 0.000 0.210 129 K C 0.167 176.595 176.600 -0.286 0.000 1.116 129 K CA -0.209 56.001 56.287 -0.129 0.000 1.050 129 K CB 0.547 33.036 32.500 -0.019 0.000 0.812 129 K HN 0.142 nan 8.250 nan 0.000 0.462 130 I N 3.385 123.825 120.570 -0.217 0.000 2.359 130 I HA 0.166 4.336 4.170 0.000 0.000 0.284 130 I C -1.971 174.005 176.117 -0.234 0.000 1.018 130 I CA -2.183 58.976 61.300 -0.234 0.000 1.173 130 I CB 1.468 39.420 38.000 -0.081 0.000 1.326 130 I HN -0.088 nan 8.210 nan 0.000 0.462 131 P HA 0.188 nan 4.420 nan 0.000 0.231 131 P C -0.631 176.605 177.300 -0.107 0.000 1.756 131 P CA 0.338 63.307 63.100 -0.218 0.000 0.990 131 P CB -0.002 31.534 31.700 -0.272 0.000 1.973 132 L N 0.521 121.701 121.223 -0.072 0.000 2.323 132 L HA 0.641 4.981 4.340 0.000 0.000 0.265 132 L C -0.152 176.713 176.870 -0.009 0.000 1.012 132 L CA -1.313 53.510 54.840 -0.028 0.000 0.820 132 L CB 2.568 44.620 42.059 -0.012 0.000 1.334 132 L HN -0.199 nan 8.230 nan 0.000 0.427 133 V N 2.198 122.114 119.914 0.003 0.000 2.686 133 V HA 0.435 4.555 4.120 0.000 0.000 0.306 133 V C -0.347 175.763 176.094 0.027 0.000 1.065 133 V CA -0.419 61.893 62.300 0.020 0.000 0.894 133 V CB 2.301 34.127 31.823 0.004 0.000 1.004 133 V HN 0.469 nan 8.190 nan 0.000 0.424 134 I N 4.253 124.860 120.570 0.062 0.000 2.331 134 I HA 0.480 4.650 4.170 0.000 0.000 0.292 134 I C 0.472 176.612 176.117 0.039 0.000 0.998 134 I CA -0.302 61.030 61.300 0.052 0.000 1.267 134 I CB 1.113 39.152 38.000 0.065 0.000 1.386 134 I HN 0.554 nan 8.210 nan 0.000 0.476 135 R N 7.011 127.477 120.500 -0.056 0.000 2.522 135 R HA 0.317 4.657 4.340 0.000 0.000 0.290 135 R C -0.522 175.609 176.300 -0.281 0.000 1.216 135 R CA -0.607 55.359 56.100 -0.223 0.000 1.250 135 R CB 0.241 30.257 30.300 -0.473 0.000 1.143 135 R HN 0.531 nan 8.270 nan 0.000 0.553 136 R N 3.612 124.071 120.500 -0.068 0.000 2.345 136 R HA 0.056 4.396 4.340 0.000 0.000 0.331 136 R C -0.748 175.545 176.300 -0.012 0.000 1.067 136 R CA 0.023 56.125 56.100 0.003 0.000 0.962 136 R CB 0.265 30.605 30.300 0.066 0.000 0.987 136 R HN 0.426 nan 8.270 nan 0.000 0.451 137 Y N 2.641 123.028 120.300 0.145 0.000 2.309 137 Y HA 0.172 4.722 4.550 0.000 0.000 0.327 137 Y C 0.839 176.818 175.900 0.131 0.000 1.172 137 Y CA -0.385 57.826 58.100 0.184 0.000 1.280 137 Y CB 0.678 39.217 38.460 0.132 0.000 1.234 137 Y HN 0.284 nan 8.280 nan 0.000 0.512 138 L N 5.140 126.521 121.223 0.265 0.000 2.360 138 L HA 0.296 4.636 4.340 0.000 0.000 0.271 138 L C -1.177 175.781 176.870 0.146 0.000 1.057 138 L CA -1.977 52.959 54.840 0.160 0.000 0.803 138 L CB 1.227 43.352 42.059 0.110 0.000 1.207 138 L HN 0.485 nan 8.230 nan 0.000 0.445 139 P HA -0.211 nan 4.420 nan 0.000 0.220 139 P C 0.512 177.850 177.300 0.064 0.000 1.144 139 P CA 1.312 64.454 63.100 0.071 0.000 0.800 139 P CB 0.030 31.759 31.700 0.048 0.000 0.772 140 D N -1.499 118.942 120.400 0.068 0.000 2.340 140 D HA 0.045 4.685 4.640 0.000 0.000 0.220 140 D C 1.499 177.841 176.300 0.068 0.000 1.039 140 D CA 0.888 54.920 54.000 0.053 0.000 0.866 140 D CB -0.197 40.626 40.800 0.037 0.000 0.913 140 D HN 0.284 nan 8.370 nan 0.000 0.523 141 G N 0.475 109.344 108.800 0.114 0.000 2.491 141 G HA2 -0.266 3.694 3.960 0.000 0.000 0.203 141 G HA3 -0.266 3.694 3.960 0.000 0.000 0.203 141 G C 0.511 175.551 174.900 0.233 0.000 1.052 141 G CA 0.327 45.520 45.100 0.155 0.000 0.675 141 G HN 0.794 nan 8.290 nan 0.000 0.504 142 S N 0.749 116.512 115.700 0.106 0.000 2.592 142 S HA 0.648 5.118 4.470 0.000 0.000 0.256 142 S C -0.005 174.654 174.600 0.098 0.000 1.369 142 S CA 0.937 59.113 58.200 -0.040 0.000 0.984 142 S CB 0.672 63.808 63.200 -0.106 0.000 0.919 142 S HN 1.920 nan 8.310 nan 0.000 0.576 143 F N -2.940 117.023 119.950 0.021 0.000 2.719 143 F HA 0.724 5.251 4.527 0.000 0.000 0.309 143 F C -1.126 174.641 175.800 -0.057 0.000 1.138 143 F CA -1.122 56.830 58.000 -0.081 0.000 0.943 143 F CB 0.894 39.683 39.000 -0.352 0.000 1.304 143 F HN 0.619 nan 8.300 nan 0.000 0.445 144 E N 0.678 121.037 120.200 0.265 0.000 2.227 144 E HA 0.398 4.748 4.350 0.000 0.000 0.268 144 E C -1.683 175.076 176.600 0.264 0.000 0.907 144 E CA -1.070 55.471 56.400 0.235 0.000 0.786 144 E CB 2.143 32.045 29.700 0.337 0.000 1.191 144 E HN 0.473 nan 8.360 nan 0.000 0.411 145 D N 1.873 122.345 120.400 0.120 0.000 2.414 145 D HA 0.269 4.909 4.640 0.000 0.000 0.232 145 D C -1.309 174.973 176.300 -0.031 0.000 1.070 145 D CA -0.258 53.788 54.000 0.077 0.000 0.839 145 D CB 0.488 41.307 40.800 0.032 0.000 1.079 145 D HN 0.188 nan 8.370 nan 0.000 0.521 146 W N 1.518 122.808 121.300 -0.017 0.000 2.632 146 W HA 0.351 5.011 4.660 -0.000 0.000 0.328 146 W C 0.397 176.899 176.519 -0.028 0.000 1.044 146 W CA -0.874 56.460 57.345 -0.020 0.000 1.225 146 W CB 1.273 30.724 29.460 -0.015 0.000 1.396 146 W HN 0.173 nan 8.180 nan 0.000 0.499 147 S N 0.766 116.559 115.700 0.154 0.000 2.562 147 S HA 0.295 4.765 4.470 0.000 0.000 0.275 147 S C 0.584 175.240 174.600 0.094 0.000 1.281 147 S CA -0.773 57.474 58.200 0.077 0.000 1.045 147 S CB 1.484 64.692 63.200 0.013 0.000 0.962 147 S HN 0.360 nan 8.310 nan 0.000 0.503 148 V N 2.708 122.650 119.914 0.047 0.000 2.282 148 V HA -0.231 3.889 4.120 0.000 0.000 0.249 148 V C 2.648 178.754 176.094 0.021 0.000 1.057 148 V CA 2.452 64.770 62.300 0.030 0.000 1.032 148 V CB -1.266 30.556 31.823 -0.001 0.000 0.645 148 V HN 0.977 nan 8.190 nan 0.000 0.447 149 E N -0.301 119.899 120.200 0.000 0.000 2.086 149 E HA -0.321 4.029 4.350 0.000 0.000 0.200 149 E C 2.300 178.907 176.600 0.012 0.000 1.012 149 E CA 1.796 58.191 56.400 -0.009 0.000 0.812 149 E CB -0.211 29.474 29.700 -0.026 0.000 0.743 149 E HN 0.714 nan 8.360 nan 0.000 0.453 150 E N 0.699 120.924 120.200 0.042 0.000 2.051 150 E HA -0.139 4.211 4.350 0.000 0.000 0.192 150 E C 0.258 176.926 176.600 0.114 0.000 0.991 150 E CA 0.254 56.702 56.400 0.080 0.000 0.799 150 E CB -0.013 29.752 29.700 0.110 0.000 0.748 150 E HN 0.128 nan 8.360 nan 0.000 0.449 151 L N 2.258 123.561 121.223 0.133 0.000 2.601 151 L HA -0.019 4.321 4.340 0.000 0.000 0.277 151 L C 0.180 177.019 176.870 -0.051 0.000 1.219 151 L CA 0.065 54.931 54.840 0.043 0.000 0.915 151 L CB 0.202 42.269 42.059 0.013 0.000 1.160 151 L HN 0.181 nan 8.230 nan 0.000 0.494 152 I N 4.182 124.650 120.570 -0.169 0.000 2.436 152 I HA 0.071 4.241 4.170 0.000 0.000 0.289 152 I C -0.047 175.997 176.117 -0.122 0.000 1.083 152 I CA -0.284 60.872 61.300 -0.239 0.000 1.372 152 I CB 0.791 38.421 38.000 -0.618 0.000 1.408 152 I HN 0.242 nan 8.210 nan 0.000 0.516 153 V N 6.187 126.077 119.914 -0.039 0.000 2.385 153 V HA 0.276 4.396 4.120 0.000 0.000 0.269 153 V C -0.124 176.003 176.094 0.055 0.000 1.043 153 V CA -0.004 62.305 62.300 0.015 0.000 0.906 153 V CB 1.045 32.870 31.823 0.003 0.000 0.995 153 V HN 0.695 nan 8.190 nan 0.000 0.467 154 D N 5.261 125.723 120.400 0.103 0.000 2.362 154 D HA 0.376 5.016 4.640 0.000 0.000 0.232 154 D C -0.990 175.342 176.300 0.054 0.000 1.329 154 D CA -0.151 53.908 54.000 0.098 0.000 0.944 154 D CB 0.746 41.653 40.800 0.178 0.000 1.471 154 D HN 0.361 nan 8.370 nan 0.000 0.533 155 L N 0.000 121.229 121.223 0.010 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 155 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502