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 1xvj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGSGKIEVE DATA SEQUENCE EFSTLVAES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 M N 2.569 122.133 119.600 -0.061 0.000 2.213 2 M HA -0.015 4.466 4.480 0.001 0.000 0.263 2 M C 2.175 178.473 176.300 -0.004 0.000 1.062 2 M CA 2.762 58.018 55.300 -0.075 0.000 1.105 2 M CB -0.896 31.614 32.600 -0.149 0.000 1.385 2 M HN 1.024 nan 8.290 nan 0.000 0.417 3 T N -3.353 111.208 114.554 0.012 0.000 2.995 3 T HA -0.053 4.298 4.350 0.001 0.000 0.269 3 T C 1.333 176.050 174.700 0.028 0.000 1.091 3 T CA 1.200 63.321 62.100 0.034 0.000 1.128 3 T CB -0.499 68.389 68.868 0.034 0.000 0.891 3 T HN 0.290 nan 8.240 nan 0.000 0.492 4 D N 1.043 121.453 120.400 0.016 0.000 2.277 4 D HA 0.144 4.784 4.640 0.001 0.000 0.208 4 D C 1.840 178.152 176.300 0.021 0.000 0.962 4 D CA 0.519 54.528 54.000 0.015 0.000 0.865 4 D CB 0.049 40.853 40.800 0.008 0.000 0.939 4 D HN 0.414 nan 8.370 nan 0.000 0.510 5 L N -0.796 120.441 121.223 0.024 0.000 2.357 5 L HA 0.210 4.551 4.340 0.001 0.000 0.211 5 L C 0.638 177.539 176.870 0.053 0.000 1.075 5 L CA 0.377 55.237 54.840 0.033 0.000 0.830 5 L CB 0.381 42.456 42.059 0.025 0.000 0.996 5 L HN -0.146 nan 8.230 nan 0.000 0.467 6 L N -1.551 119.712 121.223 0.067 0.000 2.350 6 L HA 0.362 4.703 4.340 0.001 0.000 0.260 6 L C -0.031 176.886 176.870 0.079 0.000 1.015 6 L CA -0.564 54.330 54.840 0.090 0.000 0.821 6 L CB 2.186 44.339 42.059 0.157 0.000 1.370 6 L HN -0.216 nan 8.230 nan 0.000 0.416 7 S N 0.557 116.298 115.700 0.069 0.000 2.531 7 S HA 0.287 4.757 4.470 0.001 0.000 0.279 7 S C 1.128 175.773 174.600 0.074 0.000 1.305 7 S CA 0.132 58.367 58.200 0.058 0.000 1.058 7 S CB 1.389 64.615 63.200 0.043 0.000 0.899 7 S HN 0.711 nan 8.310 nan 0.000 0.493 8 A N 4.172 127.033 122.820 0.068 0.000 1.940 8 A HA -0.111 4.209 4.320 0.001 0.000 0.219 8 A C 1.997 179.623 177.584 0.071 0.000 1.176 8 A CA 2.064 54.146 52.037 0.075 0.000 0.631 8 A CB -0.976 18.060 19.000 0.060 0.000 0.814 8 A HN 0.959 nan 8.150 nan 0.000 0.446 9 E N 0.126 120.358 120.200 0.054 0.000 2.106 9 E HA -0.171 4.179 4.350 0.001 0.000 0.192 9 E C 1.341 177.969 176.600 0.047 0.000 0.984 9 E CA 1.484 57.912 56.400 0.046 0.000 0.806 9 E CB -0.162 29.558 29.700 0.033 0.000 0.750 9 E HN 0.525 nan 8.360 nan 0.000 0.458 10 D N 0.017 120.443 120.400 0.043 0.000 2.117 10 D HA -0.133 4.508 4.640 0.001 0.000 0.197 10 D C 1.955 178.278 176.300 0.038 0.000 0.987 10 D CA 1.037 55.054 54.000 0.029 0.000 0.829 10 D CB -0.171 40.641 40.800 0.020 0.000 0.961 10 D HN 0.301 nan 8.370 nan 0.000 0.460 11 I N 0.656 121.275 120.570 0.082 0.000 2.226 11 I HA -0.251 3.919 4.170 0.001 0.000 0.245 11 I C 2.423 178.631 176.117 0.152 0.000 1.100 11 I CA 1.038 62.422 61.300 0.140 0.000 1.374 11 I CB -0.100 38.033 38.000 0.223 0.000 1.057 11 I HN -0.052 nan 8.210 nan 0.000 0.413 12 K N 1.118 121.589 120.400 0.117 0.000 2.032 12 K HA -0.216 4.105 4.320 0.001 0.000 0.209 12 K C 2.175 178.836 176.600 0.101 0.000 1.048 12 K CA 1.553 57.904 56.287 0.106 0.000 0.927 12 K CB 0.029 32.575 32.500 0.076 0.000 0.712 12 K HN 0.190 nan 8.250 nan 0.000 0.441 13 K N -0.192 120.254 120.400 0.076 0.000 2.057 13 K HA -0.125 4.196 4.320 0.001 0.000 0.207 13 K C 2.158 178.815 176.600 0.095 0.000 1.049 13 K CA 1.235 57.557 56.287 0.058 0.000 0.931 13 K CB -0.129 32.389 32.500 0.031 0.000 0.714 13 K HN 0.177 nan 8.250 nan 0.000 0.440 14 A N 1.674 124.571 122.820 0.128 0.000 1.877 14 A HA -0.151 4.170 4.320 0.001 0.000 0.216 14 A C 2.070 179.972 177.584 0.531 0.000 1.186 14 A CA 1.198 53.384 52.037 0.249 0.000 0.620 14 A CB -0.438 18.532 19.000 -0.050 0.000 0.822 14 A HN 0.099 nan 8.150 nan 0.000 0.443 15 I N 0.123 120.960 120.570 0.445 0.000 2.226 15 I HA -0.197 3.974 4.170 0.001 0.000 0.245 15 I C 2.692 178.975 176.117 0.277 0.000 1.100 15 I CA 1.630 63.169 61.300 0.398 0.000 1.374 15 I CB -1.936 36.228 38.000 0.273 0.000 1.057 15 I HN 0.372 nan 8.210 nan 0.000 0.413 16 G N 0.540 109.443 108.800 0.173 0.000 2.462 16 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 16 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 16 G C 1.667 176.574 174.900 0.011 0.000 1.121 16 G CA 0.807 45.957 45.100 0.083 0.000 0.758 16 G HN 0.506 nan 8.290 nan 0.000 0.559 17 A N -0.472 122.317 122.820 -0.052 0.000 2.208 17 A HA 0.476 4.797 4.320 0.001 0.000 0.209 17 A C 0.855 178.011 177.584 -0.714 0.000 1.161 17 A CA 0.244 52.039 52.037 -0.404 0.000 0.782 17 A CB -0.125 18.528 19.000 -0.577 0.000 0.816 17 A HN 0.299 nan 8.150 nan 0.000 0.477 18 F N -0.763 119.241 119.950 0.089 0.000 2.810 18 F HA 0.129 4.657 4.527 0.001 0.000 0.353 18 F C 1.822 177.660 175.800 0.063 0.000 1.227 18 F CA 0.268 58.324 58.000 0.092 0.000 1.210 18 F CB -0.209 38.899 39.000 0.181 0.000 1.039 18 F HN 0.159 nan 8.300 nan 0.000 0.509 19 T N -1.764 112.870 114.554 0.133 0.000 2.951 19 T HA 0.157 4.507 4.350 0.001 0.000 0.268 19 T C 1.222 175.965 174.700 0.072 0.000 1.073 19 T CA 0.599 62.752 62.100 0.089 0.000 1.134 19 T CB -0.168 68.732 68.868 0.052 0.000 0.884 19 T HN 0.201 nan 8.240 nan 0.000 0.479 20 A N 1.706 124.566 122.820 0.066 0.000 2.498 20 A HA 0.646 4.967 4.320 0.001 0.000 0.239 20 A C 0.855 178.481 177.584 0.071 0.000 1.068 20 A CA -0.242 51.826 52.037 0.052 0.000 0.766 20 A CB -0.455 18.565 19.000 0.034 0.000 1.003 20 A HN 0.863 nan 8.150 nan 0.000 0.497 21 A N 2.562 125.411 122.820 0.049 0.000 2.540 21 A HA 0.405 4.725 4.320 0.001 0.000 0.239 21 A C 0.635 178.254 177.584 0.058 0.000 1.061 21 A CA 0.586 52.651 52.037 0.046 0.000 0.758 21 A CB -0.190 18.826 19.000 0.028 0.000 0.991 21 A HN 1.100 nan 8.150 nan 0.000 0.502 22 D N 0.646 121.084 120.400 0.063 0.000 2.983 22 D HA -0.188 4.452 4.640 0.001 0.000 0.225 22 D C 1.181 177.543 176.300 0.104 0.000 1.174 22 D CA 1.690 55.733 54.000 0.072 0.000 0.831 22 D CB -1.543 39.285 40.800 0.047 0.000 1.104 22 D HN 0.882 nan 8.370 nan 0.000 0.421 23 S N -1.289 114.503 115.700 0.154 0.000 2.548 23 S HA 0.051 4.522 4.470 0.001 0.000 0.215 23 S C 0.598 175.379 174.600 0.301 0.000 0.976 23 S CA -0.532 57.794 58.200 0.211 0.000 0.908 23 S CB 0.098 63.436 63.200 0.231 0.000 0.781 23 S HN 0.216 nan 8.310 nan 0.000 0.519 24 F N 3.675 123.647 119.950 0.037 0.000 2.572 24 F HA 0.360 4.888 4.527 0.001 0.000 0.370 24 F C 0.156 175.822 175.800 -0.224 0.000 1.103 24 F CA -0.504 57.381 58.000 -0.192 0.000 1.286 24 F CB 0.480 39.318 39.000 -0.271 0.000 1.105 24 F HN 0.116 nan 8.300 nan 0.000 0.583 25 D N 5.465 125.058 120.400 -1.345 0.000 2.476 25 D HA 0.064 4.704 4.640 0.001 0.000 0.251 25 D C 0.951 176.364 176.300 -1.478 0.000 1.291 25 D CA -0.256 53.157 54.000 -0.979 0.000 0.939 25 D CB 0.513 41.073 40.800 -0.400 0.000 1.221 25 D HN 0.784 nan 8.370 nan 0.000 0.567 26 H N 3.094 121.441 119.070 -1.204 0.000 2.421 26 H HA -0.036 4.521 4.556 0.001 0.000 0.298 26 H C 0.740 175.571 175.328 -0.828 0.000 1.087 26 H CA 0.711 56.066 56.048 -1.154 0.000 1.330 26 H CB 0.382 29.750 29.762 -0.656 0.000 1.388 26 H HN 0.276 nan 8.280 nan 0.000 0.526 27 K N 0.922 120.771 120.400 -0.918 0.000 2.025 27 K HA -0.077 4.244 4.320 0.001 0.000 0.207 27 K C 2.491 178.947 176.600 -0.240 0.000 1.049 27 K CA 0.969 57.010 56.287 -0.410 0.000 0.933 27 K CB 0.072 32.351 32.500 -0.369 0.000 0.714 27 K HN 0.163 nan 8.250 nan 0.000 0.438 28 K N 0.459 120.704 120.400 -0.259 0.000 2.057 28 K HA -0.166 4.155 4.320 0.001 0.000 0.207 28 K C 2.106 178.701 176.600 -0.008 0.000 1.049 28 K CA 1.252 57.506 56.287 -0.055 0.000 0.931 28 K CB -0.164 32.404 32.500 0.113 0.000 0.714 28 K HN 0.031 nan 8.250 nan 0.000 0.440 29 F N 1.000 120.710 119.950 -0.401 0.000 2.069 29 F HA -0.251 4.276 4.527 0.001 0.000 0.298 29 F C 1.802 177.550 175.800 -0.087 0.000 1.113 29 F CA 1.552 59.351 58.000 -0.335 0.000 1.214 29 F CB -0.415 38.153 39.000 -0.721 0.000 0.978 29 F HN -0.050 nan 8.300 nan 0.000 0.474 30 F N 0.867 120.719 119.950 -0.164 0.000 2.171 30 F HA -0.197 4.331 4.527 0.001 0.000 0.300 30 F C 2.709 178.395 175.800 -0.190 0.000 1.090 30 F CA 1.448 59.330 58.000 -0.195 0.000 1.293 30 F CB -1.575 37.412 39.000 -0.021 0.000 1.013 30 F HN 0.171 nan 8.300 nan 0.000 0.486 31 Q N 0.483 120.312 119.800 0.048 0.000 2.050 31 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 31 Q C 2.189 178.163 176.000 -0.043 0.000 0.980 31 Q CA 1.727 57.532 55.803 0.002 0.000 0.840 31 Q CB -0.351 28.386 28.738 -0.002 0.000 0.898 31 Q HN 0.376 nan 8.270 nan 0.000 0.424 32 M N -0.474 119.079 119.600 -0.078 0.000 2.175 32 M HA -0.115 4.365 4.480 0.001 0.000 0.264 32 M C 2.260 178.481 176.300 -0.132 0.000 1.063 32 M CA 0.866 56.122 55.300 -0.073 0.000 1.119 32 M CB -0.115 32.477 32.600 -0.013 0.000 1.377 32 M HN 0.061 nan 8.290 nan 0.000 0.415 33 V N -0.007 119.729 119.914 -0.296 0.000 2.970 33 V HA -0.044 4.076 4.120 0.001 0.000 0.260 33 V C 1.305 177.350 176.094 -0.081 0.000 1.100 33 V CA 1.842 63.974 62.300 -0.281 0.000 1.122 33 V CB -0.376 31.043 31.823 -0.674 0.000 0.721 33 V HN 0.809 nan 8.190 nan 0.000 0.483 34 G N -0.902 107.865 108.800 -0.054 0.000 2.144 34 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 34 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 34 G C 0.665 175.576 174.900 0.018 0.000 0.988 34 G CA 0.380 45.478 45.100 -0.004 0.000 0.659 34 G HN 0.441 nan 8.290 nan 0.000 0.522 35 L N -0.096 121.139 121.223 0.020 0.000 2.201 35 L HA 0.028 4.368 4.340 0.001 0.000 0.212 35 L C 2.857 179.723 176.870 -0.008 0.000 1.105 35 L CA 1.545 56.396 54.840 0.018 0.000 0.775 35 L CB -0.233 41.809 42.059 -0.028 0.000 0.913 35 L HN 0.194 nan 8.230 nan 0.000 0.440 36 K N 0.160 120.560 120.400 -0.001 0.000 2.360 36 K HA -0.159 4.162 4.320 0.001 0.000 0.201 36 K C 1.695 178.296 176.600 0.000 0.000 1.046 36 K CA 0.939 57.224 56.287 -0.003 0.000 0.945 36 K CB -0.021 32.482 32.500 0.005 0.000 0.750 36 K HN 0.395 nan 8.250 nan 0.000 0.464 37 K N 0.652 121.056 120.400 0.006 0.000 2.418 37 K HA 0.027 4.348 4.320 0.001 0.000 0.195 37 K C 0.350 176.958 176.600 0.013 0.000 1.035 37 K CA 0.355 56.648 56.287 0.009 0.000 1.003 37 K CB 0.297 32.804 32.500 0.012 0.000 0.793 37 K HN -0.065 nan 8.250 nan 0.000 0.494 38 K N 1.773 122.182 120.400 0.015 0.000 2.185 38 K HA 0.092 4.413 4.320 0.001 0.000 0.271 38 K C 0.432 177.041 176.600 0.015 0.000 1.013 38 K CA -0.079 56.221 56.287 0.021 0.000 0.943 38 K CB 1.400 33.921 32.500 0.035 0.000 0.998 38 K HN 0.061 nan 8.250 nan 0.000 0.468 39 S N 0.373 116.083 115.700 0.017 0.000 2.580 39 S HA 0.088 4.559 4.470 0.001 0.000 0.266 39 S C 1.411 176.021 174.600 0.017 0.000 1.354 39 S CA 0.089 58.297 58.200 0.014 0.000 1.008 39 S CB 0.856 64.065 63.200 0.015 0.000 0.898 39 S HN 0.576 nan 8.310 nan 0.000 0.555 40 A N 1.230 124.057 122.820 0.011 0.000 1.940 40 A HA -0.122 4.199 4.320 0.001 0.000 0.219 40 A C 1.756 179.354 177.584 0.022 0.000 1.176 40 A CA 2.067 54.111 52.037 0.011 0.000 0.631 40 A CB -1.379 17.623 19.000 0.003 0.000 0.814 40 A HN 0.952 nan 8.150 nan 0.000 0.446 41 D N -0.476 119.938 120.400 0.023 0.000 2.117 41 D HA -0.099 4.542 4.640 0.001 0.000 0.198 41 D C 1.328 177.655 176.300 0.045 0.000 0.982 41 D CA 1.350 55.369 54.000 0.031 0.000 0.828 41 D CB -0.079 40.735 40.800 0.024 0.000 0.967 41 D HN 0.355 nan 8.370 nan 0.000 0.464 42 D N -0.710 119.715 120.400 0.041 0.000 2.183 42 D HA -0.067 4.574 4.640 0.001 0.000 0.203 42 D C 2.133 178.476 176.300 0.071 0.000 0.969 42 D CA 0.253 54.283 54.000 0.049 0.000 0.842 42 D CB -0.114 40.710 40.800 0.041 0.000 0.957 42 D HN 0.057 nan 8.370 nan 0.000 0.484 43 V N 1.120 121.081 119.914 0.078 0.000 2.332 43 V HA -0.266 3.855 4.120 0.001 0.000 0.248 43 V C 2.257 178.454 176.094 0.172 0.000 1.055 43 V CA 1.636 64.019 62.300 0.138 0.000 1.038 43 V CB -0.302 31.573 31.823 0.086 0.000 0.651 43 V HN 0.208 nan 8.190 nan 0.000 0.450 44 K N -0.153 120.301 120.400 0.089 0.000 2.057 44 K HA -0.189 4.132 4.320 0.001 0.000 0.207 44 K C 2.241 178.878 176.600 0.062 0.000 1.049 44 K CA 1.386 57.691 56.287 0.029 0.000 0.931 44 K CB -0.231 32.288 32.500 0.032 0.000 0.714 44 K HN 0.405 nan 8.250 nan 0.000 0.440 45 K N 0.629 121.093 120.400 0.107 0.000 2.097 45 K HA -0.116 4.205 4.320 0.001 0.000 0.206 45 K C 2.063 178.680 176.600 0.029 0.000 1.049 45 K CA 1.167 57.519 56.287 0.109 0.000 0.933 45 K CB -0.108 32.431 32.500 0.065 0.000 0.717 45 K HN -0.060 nan 8.250 nan 0.000 0.442 46 V N 1.132 121.047 119.914 0.003 0.000 2.295 46 V HA -0.262 3.859 4.120 0.001 0.000 0.246 46 V C 1.942 177.862 176.094 -0.290 0.000 1.049 46 V CA 1.841 64.087 62.300 -0.091 0.000 1.024 46 V CB -0.523 31.339 31.823 0.064 0.000 0.648 46 V HN 0.263 nan 8.190 nan 0.000 0.447 47 F N 0.566 120.179 119.950 -0.562 0.000 2.095 47 F HA -0.261 4.266 4.527 0.001 0.000 0.298 47 F C 2.578 178.044 175.800 -0.557 0.000 1.104 47 F CA 2.177 59.646 58.000 -0.884 0.000 1.232 47 F CB -0.383 38.124 39.000 -0.820 0.000 0.987 47 F HN 0.262 nan 8.300 nan 0.000 0.475 48 H N 0.194 119.235 119.070 -0.047 0.000 2.423 48 H HA -0.064 4.493 4.556 0.001 0.000 0.297 48 H C 2.453 177.650 175.328 -0.219 0.000 1.075 48 H CA 1.877 57.870 56.048 -0.091 0.000 1.342 48 H CB -0.509 29.271 29.762 0.030 0.000 1.395 48 H HN 0.377 nan 8.280 nan 0.000 0.530 49 I N 0.586 121.081 120.570 -0.125 0.000 2.202 49 I HA -0.245 3.926 4.170 0.001 0.000 0.242 49 I C 2.297 178.268 176.117 -0.244 0.000 1.091 49 I CA 0.871 62.073 61.300 -0.164 0.000 1.368 49 I CB -0.203 37.695 38.000 -0.171 0.000 1.058 49 I HN 0.093 nan 8.210 nan 0.000 0.410 50 L N -0.047 120.957 121.223 -0.365 0.000 2.201 50 L HA -0.157 4.184 4.340 0.001 0.000 0.212 50 L C 0.908 177.547 176.870 -0.384 0.000 1.105 50 L CA 0.572 55.194 54.840 -0.362 0.000 0.775 50 L CB -0.630 41.181 42.059 -0.412 0.000 0.913 50 L HN 0.210 nan 8.230 nan 0.000 0.440 51 D N 0.876 120.966 120.400 -0.517 0.000 2.541 51 D HA -0.009 4.632 4.640 0.001 0.000 0.231 51 D C 1.134 177.317 176.300 -0.195 0.000 1.163 51 D CA 0.295 54.054 54.000 -0.402 0.000 1.077 51 D CB 0.486 40.995 40.800 -0.485 0.000 1.110 51 D HN 0.058 nan 8.370 nan 0.000 0.499 52 K N 0.773 121.083 120.400 -0.150 0.000 2.147 52 K HA -0.137 4.184 4.320 0.001 0.000 0.205 52 K C 1.175 177.737 176.600 -0.063 0.000 1.049 52 K CA 1.419 57.648 56.287 -0.097 0.000 0.936 52 K CB 0.224 32.676 32.500 -0.080 0.000 0.722 52 K HN 0.379 nan 8.250 nan 0.000 0.446 53 D N -0.173 120.197 120.400 -0.050 0.000 2.339 53 D HA -0.050 4.590 4.640 0.001 0.000 0.217 53 D C -0.251 176.041 176.300 -0.014 0.000 1.050 53 D CA 0.118 54.104 54.000 -0.023 0.000 0.856 53 D CB 0.217 41.013 40.800 -0.005 0.000 0.922 53 D HN -0.173 nan 8.370 nan 0.000 0.518 54 K N 0.264 120.647 120.400 -0.027 0.000 3.035 54 K HA -0.180 4.140 4.320 0.001 0.000 0.262 54 K C 1.072 177.675 176.600 0.006 0.000 1.024 54 K CA 0.909 57.188 56.287 -0.013 0.000 0.748 54 K CB -2.656 29.829 32.500 -0.025 0.000 1.247 54 K HN 0.508 nan 8.250 nan 0.000 0.482 55 S N -1.560 114.161 115.700 0.035 0.000 2.481 55 S HA 0.114 4.585 4.470 0.001 0.000 0.231 55 S C 1.527 176.121 174.600 -0.010 0.000 0.996 55 S CA 1.037 59.298 58.200 0.102 0.000 0.942 55 S CB 0.371 63.702 63.200 0.220 0.000 0.768 55 S HN 0.956 nan 8.310 nan 0.000 0.520 56 G N -0.028 108.702 108.800 -0.116 0.000 2.176 56 G HA2 -0.155 3.806 3.960 0.001 0.000 0.232 56 G HA3 -0.155 3.806 3.960 0.001 0.000 0.232 56 G C -0.154 174.419 174.900 -0.545 0.000 0.986 56 G CA 0.019 44.894 45.100 -0.375 0.000 0.643 56 G HN 0.533 nan 8.290 nan 0.000 0.522 57 F N -0.271 119.818 119.950 0.232 0.000 2.588 57 F HA 0.680 5.208 4.527 0.001 0.000 0.310 57 F C 0.265 176.079 175.800 0.022 0.000 1.082 57 F CA -1.344 56.797 58.000 0.235 0.000 0.929 57 F CB 1.437 40.518 39.000 0.135 0.000 1.254 57 F HN -0.080 nan 8.300 nan 0.000 0.455 58 I N 2.470 123.144 120.570 0.173 0.000 2.291 58 I HA 0.232 4.403 4.170 0.001 0.000 0.292 58 I C -0.214 175.957 176.117 0.091 0.000 1.064 58 I CA -0.267 61.029 61.300 -0.006 0.000 1.269 58 I CB 0.501 38.438 38.000 -0.105 0.000 1.418 58 I HN 0.596 nan 8.210 nan 0.000 0.485 59 E N 3.842 124.080 120.200 0.063 0.000 2.351 59 E HA 0.055 4.406 4.350 0.001 0.000 0.255 59 E C 1.067 177.678 176.600 0.018 0.000 1.188 59 E CA -0.349 56.077 56.400 0.043 0.000 0.940 59 E CB 0.617 30.336 29.700 0.031 0.000 1.094 59 E HN 0.512 nan 8.360 nan 0.000 0.474 60 E N 0.800 121.006 120.200 0.010 0.000 2.097 60 E HA -0.302 4.049 4.350 0.001 0.000 0.196 60 E C 1.287 177.881 176.600 -0.010 0.000 1.000 60 E CA 1.824 58.225 56.400 0.002 0.000 0.804 60 E CB 0.021 29.721 29.700 -0.002 0.000 0.740 60 E HN 0.624 nan 8.360 nan 0.000 0.454 61 D N 0.112 120.504 120.400 -0.013 0.000 2.144 61 D HA -0.203 4.438 4.640 0.001 0.000 0.200 61 D C 1.461 177.742 176.300 -0.032 0.000 0.978 61 D CA 1.223 55.210 54.000 -0.022 0.000 0.833 61 D CB -0.522 40.267 40.800 -0.019 0.000 0.961 61 D HN 0.366 nan 8.370 nan 0.000 0.470 62 E N -0.528 119.652 120.200 -0.033 0.000 2.208 62 E HA -0.027 4.324 4.350 0.001 0.000 0.193 62 E C 1.983 178.555 176.600 -0.046 0.000 0.988 62 E CA 0.014 56.383 56.400 -0.052 0.000 0.828 62 E CB 0.008 29.663 29.700 -0.076 0.000 0.763 62 E HN 0.120 nan 8.360 nan 0.000 0.478 63 L N 0.322 121.531 121.223 -0.025 0.000 2.056 63 L HA -0.004 4.337 4.340 0.001 0.000 0.207 63 L C 2.195 179.033 176.870 -0.054 0.000 1.078 63 L CA 1.827 56.662 54.840 -0.008 0.000 0.749 63 L CB -0.747 41.324 42.059 0.020 0.000 0.901 63 L HN 0.115 nan 8.230 nan 0.000 0.433 64 G N -2.208 106.555 108.800 -0.063 0.000 2.471 64 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 64 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 64 G C 1.359 176.194 174.900 -0.109 0.000 1.125 64 G CA 0.803 45.846 45.100 -0.095 0.000 0.775 64 G HN 0.448 nan 8.290 nan 0.000 0.548 65 S N -0.089 115.564 115.700 -0.078 0.000 2.605 65 S HA 0.200 4.671 4.470 0.001 0.000 0.217 65 S C 1.794 176.363 174.600 -0.052 0.000 0.958 65 S CA -0.488 57.673 58.200 -0.066 0.000 0.919 65 S CB 0.178 63.349 63.200 -0.049 0.000 0.780 65 S HN 0.436 nan 8.310 nan 0.000 0.507 66 I N 1.545 122.075 120.570 -0.066 0.000 2.208 66 I HA -0.221 3.950 4.170 0.001 0.000 0.245 66 I C 1.673 177.870 176.117 0.134 0.000 1.097 66 I CA 1.477 62.798 61.300 0.034 0.000 1.363 66 I CB 0.009 38.040 38.000 0.052 0.000 1.051 66 I HN 0.319 nan 8.210 nan 0.000 0.413 67 L N 0.290 121.471 121.223 -0.069 0.000 2.141 67 L HA -0.209 4.132 4.340 0.001 0.000 0.209 67 L C 2.415 179.381 176.870 0.160 0.000 1.094 67 L CA 1.217 56.051 54.840 -0.010 0.000 0.763 67 L CB -0.600 41.317 42.059 -0.237 0.000 0.908 67 L HN 0.178 nan 8.230 nan 0.000 0.437 68 K N 0.184 120.625 120.400 0.068 0.000 2.211 68 K HA -0.081 4.240 4.320 0.001 0.000 0.203 68 K C 2.141 178.784 176.600 0.071 0.000 1.050 68 K CA 0.975 57.299 56.287 0.062 0.000 0.945 68 K CB -0.339 32.168 32.500 0.011 0.000 0.732 68 K HN 0.376 nan 8.250 nan 0.000 0.451 69 G N 0.406 109.249 108.800 0.071 0.000 2.450 69 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 69 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 69 G C 1.170 176.006 174.900 -0.108 0.000 1.130 69 G CA 0.710 45.777 45.100 -0.054 0.000 0.760 69 G HN 0.180 nan 8.290 nan 0.000 0.557 70 F N -0.103 119.918 119.950 0.118 0.000 2.374 70 F HA 0.368 4.896 4.527 0.001 0.000 0.291 70 F C 1.318 177.193 175.800 0.126 0.000 1.084 70 F CA 0.753 58.854 58.000 0.168 0.000 1.413 70 F CB 0.465 39.660 39.000 0.325 0.000 1.099 70 F HN 0.042 nan 8.300 nan 0.000 0.534 71 S N -0.833 115.036 115.700 0.283 0.000 2.689 71 S HA 0.211 4.682 4.470 0.001 0.000 0.274 71 S C 0.686 175.354 174.600 0.113 0.000 1.176 71 S CA -0.306 57.997 58.200 0.171 0.000 1.014 71 S CB 0.954 64.260 63.200 0.178 0.000 1.071 71 S HN 0.186 nan 8.310 nan 0.000 0.478 72 S N 2.784 118.527 115.700 0.072 0.000 2.440 72 S HA -0.160 4.311 4.470 0.001 0.000 0.238 72 S C 0.874 175.496 174.600 0.037 0.000 1.010 72 S CA 1.740 59.965 58.200 0.043 0.000 0.972 72 S CB -0.584 62.632 63.200 0.027 0.000 0.774 72 S HN 0.825 nan 8.310 nan 0.000 0.501 73 D N 1.685 122.112 120.400 0.045 0.000 2.339 73 D HA 0.457 5.098 4.640 0.001 0.000 0.217 73 D C 0.730 177.051 176.300 0.036 0.000 1.050 73 D CA 0.328 54.349 54.000 0.036 0.000 0.856 73 D CB -0.279 40.544 40.800 0.037 0.000 0.922 73 D HN 0.586 nan 8.370 nan 0.000 0.518 74 A N 1.206 124.053 122.820 0.047 0.000 2.406 74 A HA 0.356 4.677 4.320 0.001 0.000 0.243 74 A C 0.824 178.409 177.584 0.003 0.000 1.082 74 A CA -0.653 51.406 52.037 0.037 0.000 0.786 74 A CB 0.207 19.239 19.000 0.054 0.000 1.029 74 A HN 0.363 nan 8.150 nan 0.000 0.495 75 R N 0.971 121.464 120.500 -0.012 0.000 2.679 75 R HA 0.269 4.609 4.340 0.001 0.000 0.269 75 R C -1.208 175.047 176.300 -0.075 0.000 1.076 75 R CA -0.527 55.553 56.100 -0.033 0.000 1.160 75 R CB 0.224 30.509 30.300 -0.025 0.000 1.054 75 R HN 0.561 nan 8.270 nan 0.000 0.507 76 D N 1.322 121.679 120.400 -0.071 0.000 2.362 76 D HA 0.142 4.783 4.640 0.001 0.000 0.242 76 D C 0.160 176.379 176.300 -0.136 0.000 1.132 76 D CA -0.225 53.716 54.000 -0.099 0.000 0.907 76 D CB 0.676 41.435 40.800 -0.067 0.000 1.195 76 D HN 0.345 nan 8.370 nan 0.000 0.429 77 L N 1.238 122.345 121.223 -0.193 0.000 2.426 77 L HA 0.108 4.449 4.340 0.001 0.000 0.271 77 L C 1.218 178.027 176.870 -0.101 0.000 1.169 77 L CA -0.404 54.319 54.840 -0.195 0.000 0.836 77 L CB 0.481 42.375 42.059 -0.275 0.000 1.112 77 L HN 0.408 nan 8.230 nan 0.000 0.465 78 S N 1.746 117.408 115.700 -0.063 0.000 2.589 78 S HA 0.204 4.674 4.470 0.001 0.000 0.265 78 S C 1.216 175.799 174.600 -0.028 0.000 1.342 78 S CA -0.170 58.010 58.200 -0.033 0.000 1.005 78 S CB 1.345 64.537 63.200 -0.012 0.000 0.909 78 S HN 0.711 nan 8.310 nan 0.000 0.555 79 A N 1.469 124.278 122.820 -0.018 0.000 1.917 79 A HA -0.193 4.128 4.320 0.001 0.000 0.219 79 A C 2.129 179.710 177.584 -0.004 0.000 1.182 79 A CA 2.314 54.344 52.037 -0.012 0.000 0.633 79 A CB -1.094 17.902 19.000 -0.008 0.000 0.819 79 A HN 0.977 nan 8.150 nan 0.000 0.448 80 K N 0.036 120.437 120.400 0.002 0.000 2.062 80 K HA -0.103 4.218 4.320 0.001 0.000 0.205 80 K C 1.798 178.411 176.600 0.022 0.000 1.051 80 K CA 1.799 58.093 56.287 0.012 0.000 0.941 80 K CB -0.309 32.200 32.500 0.015 0.000 0.719 80 K HN 0.575 nan 8.250 nan 0.000 0.440 81 E N -0.441 119.772 120.200 0.022 0.000 2.153 81 E HA -0.142 4.208 4.350 0.001 0.000 0.194 81 E C 1.735 178.357 176.600 0.036 0.000 0.988 81 E CA 1.666 58.093 56.400 0.045 0.000 0.811 81 E CB -0.029 29.691 29.700 0.033 0.000 0.746 81 E HN 0.394 nan 8.360 nan 0.000 0.466 82 T N 1.124 115.677 114.554 -0.000 0.000 2.777 82 T HA -0.091 4.260 4.350 0.001 0.000 0.266 82 T C 1.643 176.353 174.700 0.017 0.000 1.040 82 T CA 0.740 62.837 62.100 -0.004 0.000 1.141 82 T CB 0.016 68.871 68.868 -0.022 0.000 0.868 82 T HN 0.000 nan 8.240 nan 0.000 0.444 83 K N 1.230 121.640 120.400 0.016 0.000 2.063 83 K HA -0.068 4.253 4.320 0.001 0.000 0.208 83 K C 2.457 179.075 176.600 0.031 0.000 1.048 83 K CA 1.341 57.640 56.287 0.020 0.000 0.928 83 K CB -1.151 31.359 32.500 0.016 0.000 0.713 83 K HN 0.323 nan 8.250 nan 0.000 0.442 84 T N 2.237 116.816 114.554 0.042 0.000 2.708 84 T HA -0.130 4.221 4.350 0.001 0.000 0.266 84 T C 1.811 176.551 174.700 0.066 0.000 1.037 84 T CA 1.082 63.217 62.100 0.058 0.000 1.146 84 T CB -0.228 68.683 68.868 0.072 0.000 0.865 84 T HN 0.056 nan 8.240 nan 0.000 0.435 85 L N 0.610 121.877 121.223 0.072 0.000 2.109 85 L HA 0.163 4.504 4.340 0.001 0.000 0.207 85 L C 2.280 179.155 176.870 0.007 0.000 1.086 85 L CA 1.658 56.523 54.840 0.040 0.000 0.760 85 L CB -0.789 41.321 42.059 0.085 0.000 0.910 85 L HN 0.160 nan 8.230 nan 0.000 0.437 86 M N -0.244 119.374 119.600 0.030 0.000 2.117 86 M HA -0.088 4.392 4.480 0.001 0.000 0.262 86 M C 2.176 178.492 176.300 0.028 0.000 1.065 86 M CA 2.014 57.334 55.300 0.033 0.000 1.114 86 M CB -0.685 31.933 32.600 0.030 0.000 1.361 86 M HN 0.296 nan 8.290 nan 0.000 0.408 87 A N -0.442 122.393 122.820 0.026 0.000 1.902 87 A HA 0.058 4.379 4.320 0.001 0.000 0.217 87 A C 2.354 179.955 177.584 0.028 0.000 1.181 87 A CA 1.919 53.973 52.037 0.028 0.000 0.623 87 A CB -1.383 17.635 19.000 0.030 0.000 0.818 87 A HN 0.621 nan 8.150 nan 0.000 0.443 88 A N -0.816 122.018 122.820 0.023 0.000 1.933 88 A HA 0.139 4.460 4.320 0.001 0.000 0.218 88 A C 2.281 179.861 177.584 -0.008 0.000 1.175 88 A CA 1.995 54.043 52.037 0.019 0.000 0.628 88 A CB -0.999 17.999 19.000 -0.002 0.000 0.814 88 A HN 0.699 nan 8.150 nan 0.000 0.444 89 G N -1.311 107.480 108.800 -0.015 0.000 2.576 89 G HA2 0.079 4.040 3.960 0.001 0.000 0.210 89 G HA3 0.079 4.040 3.960 0.001 0.000 0.210 89 G C 0.285 175.216 174.900 0.053 0.000 1.143 89 G CA 0.727 45.840 45.100 0.021 0.000 0.819 89 G HN 0.427 nan 8.290 nan 0.000 0.534 90 D N 0.652 121.081 120.400 0.049 0.000 2.517 90 D HA 0.227 4.868 4.640 0.001 0.000 0.220 90 D C 1.112 177.434 176.300 0.037 0.000 1.158 90 D CA -0.185 53.845 54.000 0.050 0.000 0.992 90 D CB 0.403 41.228 40.800 0.042 0.000 1.058 90 D HN -0.061 nan 8.370 nan 0.000 0.516 91 K N 1.592 122.016 120.400 0.039 0.000 2.404 91 K HA 0.049 4.370 4.320 0.001 0.000 0.194 91 K C 0.451 177.067 176.600 0.027 0.000 1.023 91 K CA 0.180 56.486 56.287 0.031 0.000 1.094 91 K CB 0.502 33.021 32.500 0.031 0.000 0.841 91 K HN 0.456 nan 8.250 nan 0.000 0.523 92 D N -1.066 119.352 120.400 0.029 0.000 2.513 92 D HA 0.083 4.724 4.640 0.001 0.000 0.222 92 D C 0.902 177.211 176.300 0.015 0.000 1.210 92 D CA 0.122 54.136 54.000 0.023 0.000 0.825 92 D CB 0.130 40.948 40.800 0.031 0.000 1.037 92 D HN 0.086 nan 8.370 nan 0.000 0.506 93 G N 1.016 109.823 108.800 0.012 0.000 2.179 93 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 93 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 93 G C 1.035 175.929 174.900 -0.011 0.000 1.010 93 G CA 0.933 46.034 45.100 0.002 0.000 0.736 93 G HN 0.727 nan 8.290 nan 0.000 0.513 94 S N -1.139 114.553 115.700 -0.013 0.000 2.496 94 S HA 0.382 4.853 4.470 0.001 0.000 0.224 94 S C 2.296 176.853 174.600 -0.071 0.000 0.996 94 S CA 1.374 59.544 58.200 -0.050 0.000 0.927 94 S CB 0.134 63.300 63.200 -0.056 0.000 0.774 94 S HN 2.348 nan 8.310 nan 0.000 0.524 95 G N 1.555 110.334 108.800 -0.035 0.000 2.176 95 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 95 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 95 G C -0.103 174.784 174.900 -0.022 0.000 0.979 95 G CA 0.472 45.553 45.100 -0.031 0.000 0.641 95 G HN 0.971 nan 8.290 nan 0.000 0.530 96 K N -1.012 119.382 120.400 -0.009 0.000 2.533 96 K HA 0.728 5.049 4.320 0.001 0.000 0.284 96 K C -0.967 175.713 176.600 0.132 0.000 1.025 96 K CA -1.343 54.971 56.287 0.045 0.000 0.900 96 K CB 1.282 33.780 32.500 -0.002 0.000 1.519 96 K HN 0.149 nan 8.250 nan 0.000 0.432 97 I N 2.147 122.852 120.570 0.225 0.000 2.304 97 I HA 0.187 4.357 4.170 0.001 0.000 0.291 97 I C -0.245 176.151 176.117 0.465 0.000 1.018 97 I CA -0.602 60.883 61.300 0.307 0.000 1.260 97 I CB 1.235 39.430 38.000 0.325 0.000 1.390 97 I HN 0.554 nan 8.210 nan 0.000 0.475 98 E N 3.858 124.270 120.200 0.353 0.000 2.342 98 E HA 0.127 4.478 4.350 0.001 0.000 0.257 98 E C 0.989 177.537 176.600 -0.087 0.000 1.150 98 E CA -0.396 56.148 56.400 0.241 0.000 0.926 98 E CB 1.013 30.824 29.700 0.184 0.000 1.074 98 E HN 0.329 nan 8.360 nan 0.000 0.449 99 V N 0.898 120.468 119.914 -0.574 0.000 2.287 99 V HA -0.302 3.818 4.120 0.001 0.000 0.248 99 V C 2.156 178.058 176.094 -0.321 0.000 1.053 99 V CA 2.377 64.103 62.300 -0.955 0.000 1.027 99 V CB -0.533 30.771 31.823 -0.865 0.000 0.646 99 V HN 0.763 nan 8.190 nan 0.000 0.447 100 E N 0.093 120.195 120.200 -0.163 0.000 2.097 100 E HA -0.296 4.055 4.350 0.001 0.000 0.196 100 E C 2.171 178.768 176.600 -0.004 0.000 1.000 100 E CA 1.920 58.283 56.400 -0.061 0.000 0.804 100 E CB -0.112 29.572 29.700 -0.027 0.000 0.740 100 E HN 0.729 nan 8.360 nan 0.000 0.454 101 E N -0.632 119.593 120.200 0.041 0.000 2.152 101 E HA -0.152 4.199 4.350 0.001 0.000 0.192 101 E C 1.789 178.467 176.600 0.130 0.000 0.983 101 E CA 0.767 57.220 56.400 0.089 0.000 0.818 101 E CB -0.156 29.619 29.700 0.126 0.000 0.758 101 E HN 0.297 nan 8.360 nan 0.000 0.467 102 F N 1.338 121.312 119.950 0.040 0.000 2.146 102 F HA -0.157 4.371 4.527 0.001 0.000 0.298 102 F C 2.366 178.167 175.800 0.002 0.000 1.096 102 F CA 1.158 59.208 58.000 0.084 0.000 1.275 102 F CB -0.092 39.052 39.000 0.240 0.000 1.008 102 F HN -0.150 nan 8.300 nan 0.000 0.480 103 S N -0.511 115.208 115.700 0.031 0.000 2.370 103 S HA -0.210 4.261 4.470 0.001 0.000 0.226 103 S C 1.995 176.541 174.600 -0.091 0.000 1.033 103 S CA 1.857 60.023 58.200 -0.056 0.000 1.011 103 S CB -0.653 62.531 63.200 -0.026 0.000 0.852 103 S HN 0.466 nan 8.310 nan 0.000 0.457 104 T N 2.479 117.005 114.554 -0.048 0.000 2.737 104 T HA -0.002 4.349 4.350 0.001 0.000 0.265 104 T C 1.723 176.409 174.700 -0.023 0.000 1.038 104 T CA 0.793 62.879 62.100 -0.023 0.000 1.144 104 T CB -0.382 68.490 68.868 0.006 0.000 0.866 104 T HN 0.086 nan 8.240 nan 0.000 0.434 105 L N 1.163 122.361 121.223 -0.043 0.000 2.021 105 L HA -0.107 4.233 4.340 0.001 0.000 0.215 105 L C 2.586 179.480 176.870 0.041 0.000 1.074 105 L CA 1.535 56.386 54.840 0.018 0.000 0.760 105 L CB -1.177 40.877 42.059 -0.010 0.000 0.889 105 L HN 0.145 nan 8.230 nan 0.000 0.433 106 V N -0.737 119.031 119.914 -0.243 0.000 2.307 106 V HA -0.221 3.900 4.120 0.001 0.000 0.245 106 V C 2.637 178.695 176.094 -0.060 0.000 1.045 106 V CA 1.452 63.612 62.300 -0.234 0.000 1.024 106 V CB -1.099 30.437 31.823 -0.479 0.000 0.651 106 V HN 0.516 nan 8.190 nan 0.000 0.449 107 A N -0.622 122.161 122.820 -0.061 0.000 2.019 107 A HA -0.182 4.139 4.320 0.001 0.000 0.219 107 A C 1.989 179.577 177.584 0.006 0.000 1.164 107 A CA 1.485 53.509 52.037 -0.023 0.000 0.644 107 A CB -0.360 18.626 19.000 -0.023 0.000 0.805 107 A HN 0.643 nan 8.150 nan 0.000 0.449 108 E N 0.100 120.317 120.200 0.029 0.000 2.463 108 E HA 0.136 4.487 4.350 0.001 0.000 0.193 108 E C 0.074 176.705 176.600 0.052 0.000 1.041 108 E CA -0.301 56.124 56.400 0.042 0.000 0.879 108 E CB 0.271 30.005 29.700 0.056 0.000 0.997 108 E HN 0.458 nan 8.360 nan 0.000 0.478 109 S N 0.000 115.741 115.700 0.069 0.000 2.498 109 S HA 0.000 4.471 4.470 0.001 0.000 0.327 109 S CA 0.000 58.236 58.200 0.060 0.000 1.107 109 S CB 0.000 63.294 63.200 0.157 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517