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 1dux_1_C DATA FIRST_RESID 5 DATA SEQUENCE VTLWQFLLQL LREQGNGHII SWTSRDGGEF KLVDAEEVAR LWGLRKNKTN DATA SEQUENCE MNYDKLSRAL RYYYDKNIIR KVSGQKFVYK FVSYPE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.169 176.094 0.125 0.000 1.182 5 V CA 0.000 62.325 62.300 0.041 0.000 1.235 5 V CB 0.000 31.880 31.823 0.094 0.000 1.184 6 T N 4.119 118.625 114.554 -0.080 0.000 2.849 6 T HA 0.412 4.378 4.350 -0.640 0.000 0.284 6 T C 1.274 175.850 174.700 -0.207 0.000 1.004 6 T CA 0.142 62.194 62.100 -0.080 0.000 1.021 6 T CB 1.385 70.025 68.868 -0.379 0.000 1.013 6 T HN 0.855 nan 8.240 nan 0.000 0.527 7 L N 1.017 122.100 121.223 -0.235 0.000 2.012 7 L HA -0.034 3.922 4.340 -0.640 0.000 0.210 7 L C 2.658 179.434 176.870 -0.157 0.000 1.073 7 L CA 1.867 56.282 54.840 -0.707 0.000 0.748 7 L CB -0.437 41.364 42.059 -0.430 0.000 0.891 7 L HN 0.936 nan 8.230 nan 0.000 0.431 8 W N 0.000 121.382 121.300 0.137 0.000 2.363 8 W HA -0.207 4.066 4.660 -0.644 0.000 0.296 8 W C 1.854 178.432 176.519 0.099 0.000 1.212 8 W CA 0.556 57.979 57.345 0.129 0.000 1.260 8 W CB -1.170 28.289 29.460 -0.001 0.000 1.131 8 W HN 0.307 nan 8.180 nan 0.000 0.530 9 Q N 0.289 119.715 119.800 -0.624 0.000 2.079 9 Q HA -0.184 3.772 4.340 -0.640 0.000 0.200 9 Q C 2.244 178.145 176.000 -0.164 0.000 0.974 9 Q CA 2.063 57.538 55.803 -0.547 0.000 0.840 9 Q CB -0.731 27.529 28.738 -0.798 0.000 0.898 9 Q HN 0.280 nan 8.270 nan 0.000 0.430 10 F N 1.247 121.042 119.950 -0.259 0.000 2.095 10 F HA -0.237 3.901 4.527 -0.647 0.000 0.298 10 F C 1.707 177.427 175.800 -0.134 0.000 1.104 10 F CA 1.009 58.922 58.000 -0.144 0.000 1.232 10 F CB -0.242 38.670 39.000 -0.148 0.000 0.987 10 F HN 0.001 nan 8.300 nan 0.000 0.475 11 L N -0.078 120.960 121.223 -0.308 0.000 2.042 11 L HA -0.208 3.748 4.340 -0.640 0.000 0.210 11 L C 2.363 179.004 176.870 -0.382 0.000 1.076 11 L CA 1.310 55.897 54.840 -0.423 0.000 0.749 11 L CB -1.566 40.357 42.059 -0.226 0.000 0.893 11 L HN 0.215 nan 8.230 nan 0.000 0.432 12 L N -0.892 120.210 121.223 -0.201 0.000 2.046 12 L HA -0.215 3.741 4.340 -0.640 0.000 0.208 12 L C 2.601 179.338 176.870 -0.221 0.000 1.077 12 L CA 1.573 56.269 54.840 -0.239 0.000 0.747 12 L CB -0.858 41.097 42.059 -0.173 0.000 0.896 12 L HN 0.408 nan 8.230 nan 0.000 0.432 13 Q N -1.201 118.468 119.800 -0.219 0.000 2.050 13 Q HA -0.196 3.760 4.340 -0.640 0.000 0.202 13 Q C 2.344 178.201 176.000 -0.238 0.000 0.980 13 Q CA 1.309 57.004 55.803 -0.179 0.000 0.840 13 Q CB -0.206 28.467 28.738 -0.109 0.000 0.898 13 Q HN 0.451 nan 8.270 nan 0.000 0.424 14 L N 0.332 121.307 121.223 -0.412 0.000 2.042 14 L HA -0.228 3.728 4.340 -0.640 0.000 0.210 14 L C 2.325 179.022 176.870 -0.289 0.000 1.076 14 L CA 1.048 55.657 54.840 -0.386 0.000 0.749 14 L CB -0.365 41.358 42.059 -0.560 0.000 0.893 14 L HN 0.298 nan 8.230 nan 0.000 0.432 15 L N -0.717 120.293 121.223 -0.354 0.000 2.131 15 L HA -0.223 3.733 4.340 -0.640 0.000 0.210 15 L C 2.770 179.557 176.870 -0.138 0.000 1.092 15 L CA 1.180 55.802 54.840 -0.363 0.000 0.759 15 L CB -0.377 41.264 42.059 -0.697 0.000 0.903 15 L HN 0.238 nan 8.230 nan 0.000 0.435 16 R N -0.025 120.419 120.500 -0.093 0.000 2.100 16 R HA -0.092 3.864 4.340 -0.640 0.000 0.220 16 R C 1.957 178.237 176.300 -0.032 0.000 1.091 16 R CA 1.043 57.134 56.100 -0.014 0.000 0.986 16 R CB 0.163 30.450 30.300 -0.021 0.000 0.888 16 R HN 0.344 nan 8.270 nan 0.000 0.444 17 E N -0.192 119.968 120.200 -0.068 0.000 2.250 17 E HA -0.002 3.964 4.350 -0.640 0.000 0.192 17 E C -0.004 176.563 176.600 -0.054 0.000 0.986 17 E CA 0.019 56.387 56.400 -0.053 0.000 0.849 17 E CB 0.350 30.019 29.700 -0.052 0.000 0.797 17 E HN 0.210 nan 8.360 nan 0.000 0.482 18 Q N 0.166 119.920 119.800 -0.076 0.000 2.330 18 Q HA 0.026 3.982 4.340 -0.640 0.000 0.279 18 Q C 1.020 176.982 176.000 -0.063 0.000 1.024 18 Q CA 0.390 56.149 55.803 -0.073 0.000 0.900 18 Q CB 1.281 29.963 28.738 -0.093 0.000 1.221 18 Q HN 0.300 nan 8.270 nan 0.000 0.396 19 G N 2.306 111.063 108.800 -0.072 0.000 2.813 19 G HA2 -0.087 3.489 3.960 -0.640 0.000 0.209 19 G HA3 -0.087 3.489 3.960 -0.640 0.000 0.209 19 G C 0.351 175.192 174.900 -0.099 0.000 1.150 19 G CA 0.452 45.510 45.100 -0.070 0.000 0.785 19 G HN 0.722 nan 8.290 nan 0.000 0.535 20 N N -2.929 115.688 118.700 -0.140 0.000 3.344 20 N HA 0.456 4.812 4.740 -0.640 0.000 0.296 20 N C 0.318 175.758 175.510 -0.117 0.000 1.571 20 N CA -0.177 52.767 53.050 -0.178 0.000 0.844 20 N CB 0.526 38.754 38.487 -0.432 0.000 1.718 20 N HN -0.126 nan 8.380 nan 0.000 0.589 21 G N -2.122 106.642 108.800 -0.059 0.000 3.820 21 G HA2 0.128 3.704 3.960 -0.640 0.000 0.293 21 G HA3 0.128 3.704 3.960 -0.640 0.000 0.293 21 G C -0.111 174.862 174.900 0.120 0.000 1.152 21 G CA -0.206 44.911 45.100 0.029 0.000 0.921 21 G HN 0.663 nan 8.290 nan 0.000 0.544 22 H N 0.048 119.109 119.070 -0.015 0.000 2.423 22 H HA -0.017 4.155 4.556 -0.640 0.000 0.297 22 H C 2.331 177.637 175.328 -0.037 0.000 1.075 22 H CA 1.422 57.457 56.048 -0.021 0.000 1.342 22 H CB 0.413 30.165 29.762 -0.017 0.000 1.395 22 H HN 0.639 nan 8.280 nan 0.000 0.530 23 I N -2.591 118.026 120.570 0.078 0.000 4.124 23 I HA 0.291 4.076 4.170 -0.640 0.000 0.311 23 I C 0.289 176.395 176.117 -0.019 0.000 1.259 23 I CA 0.127 61.432 61.300 0.009 0.000 1.315 23 I CB 1.398 39.404 38.000 0.011 0.000 1.223 23 I HN -0.053 nan 8.210 nan 0.000 0.441 24 I N 0.619 121.174 120.570 -0.025 0.000 2.827 24 I HA 0.605 4.391 4.170 -0.640 0.000 0.298 24 I C -1.412 174.677 176.117 -0.047 0.000 1.235 24 I CA -0.462 60.817 61.300 -0.035 0.000 1.021 24 I CB 2.333 40.272 38.000 -0.102 0.000 1.259 24 I HN 0.143 nan 8.210 nan 0.000 0.427 25 S N 4.771 120.464 115.700 -0.013 0.000 2.537 25 S HA 0.486 4.572 4.470 -0.640 0.000 0.271 25 S C -1.861 172.787 174.600 0.080 0.000 1.148 25 S CA -0.558 57.645 58.200 0.005 0.000 0.868 25 S CB 0.853 64.099 63.200 0.077 0.000 1.115 25 S HN 0.553 nan 8.310 nan 0.000 0.461 26 W N 2.303 123.702 121.300 0.165 0.000 2.170 26 W HA 0.285 4.568 4.660 -0.629 0.000 0.336 26 W C 1.878 178.490 176.519 0.155 0.000 1.283 26 W CA 0.451 57.917 57.345 0.203 0.000 1.224 26 W CB 1.050 30.596 29.460 0.144 0.000 1.132 26 W HN 0.919 nan 8.180 nan 0.000 0.571 27 T N -2.428 112.384 114.554 0.430 0.000 3.045 27 T HA 0.089 4.055 4.350 -0.640 0.000 0.239 27 T C 0.636 175.470 174.700 0.223 0.000 1.008 27 T CA 0.343 62.593 62.100 0.250 0.000 1.143 27 T CB 0.211 69.182 68.868 0.172 0.000 0.894 27 T HN 0.249 nan 8.240 nan 0.000 0.451 28 S N 0.714 116.567 115.700 0.256 0.000 2.524 28 S HA 0.422 4.508 4.470 -0.640 0.000 0.227 28 S C 0.672 175.361 174.600 0.149 0.000 1.304 28 S CA -0.825 57.470 58.200 0.159 0.000 1.185 28 S CB 0.995 64.262 63.200 0.112 0.000 1.104 28 S HN 0.429 nan 8.310 nan 0.000 0.475 29 R N 2.707 123.215 120.500 0.014 0.000 2.096 29 R HA -0.099 3.857 4.340 -0.640 0.000 0.235 29 R C 0.885 177.035 176.300 -0.250 0.000 1.127 29 R CA 2.128 57.988 56.100 -0.401 0.000 0.968 29 R CB -0.176 29.686 30.300 -0.729 0.000 0.861 29 R HN 0.579 nan 8.270 nan 0.000 0.440 30 D N -0.581 119.764 120.400 -0.092 0.000 2.133 30 D HA -0.152 4.104 4.640 -0.640 0.000 0.195 30 D C 1.500 177.818 176.300 0.031 0.000 0.997 30 D CA 1.756 55.745 54.000 -0.018 0.000 0.840 30 D CB -0.364 40.423 40.800 -0.021 0.000 0.947 30 D HN 0.533 nan 8.370 nan 0.000 0.452 31 G N -1.146 107.686 108.800 0.054 0.000 3.042 31 G HA2 0.290 3.866 3.960 -0.640 0.000 0.212 31 G HA3 0.290 3.866 3.960 -0.640 0.000 0.212 31 G C 1.154 176.175 174.900 0.201 0.000 1.166 31 G CA 0.456 45.615 45.100 0.100 0.000 0.767 31 G HN 0.447 nan 8.290 nan 0.000 0.546 32 G N -0.016 108.920 108.800 0.228 0.000 2.153 32 G HA2 -0.260 3.316 3.960 -0.640 0.000 0.252 32 G HA3 -0.260 3.316 3.960 -0.640 0.000 0.252 32 G C 0.039 175.425 174.900 0.810 0.000 0.994 32 G CA 0.342 45.736 45.100 0.490 0.000 0.698 32 G HN 0.568 nan 8.290 nan 0.000 0.521 33 E N -0.420 120.136 120.200 0.593 0.000 2.249 33 E HA 0.627 4.592 4.350 -0.640 0.000 0.280 33 E C 0.037 177.037 176.600 0.667 0.000 1.016 33 E CA -0.576 56.111 56.400 0.478 0.000 0.830 33 E CB 0.807 30.641 29.700 0.224 0.000 1.081 33 E HN 0.564 nan 8.360 nan 0.000 0.395 34 F N -0.065 120.068 119.950 0.306 0.000 2.626 34 F HA 0.603 4.742 4.527 -0.647 0.000 0.311 34 F C -1.011 174.866 175.800 0.128 0.000 1.088 34 F CA -1.352 56.749 58.000 0.168 0.000 0.949 34 F CB 1.354 40.294 39.000 -0.099 0.000 1.322 34 F HN 0.121 nan 8.300 nan 0.000 0.461 35 K N 2.519 123.022 120.400 0.171 0.000 2.324 35 K HA 0.572 4.508 4.320 -0.640 0.000 0.253 35 K C -1.539 175.163 176.600 0.171 0.000 0.932 35 K CA -0.743 55.612 56.287 0.114 0.000 0.799 35 K CB 1.745 34.308 32.500 0.105 0.000 1.154 35 K HN 0.941 nan 8.250 nan 0.000 0.425 36 L N 5.690 127.017 121.223 0.173 0.000 2.375 36 L HA 0.113 4.069 4.340 -0.640 0.000 0.276 36 L C 1.362 178.160 176.870 -0.121 0.000 1.162 36 L CA -0.542 54.336 54.840 0.064 0.000 0.991 36 L CB 0.676 42.772 42.059 0.062 0.000 1.315 36 L HN 0.608 nan 8.230 nan 0.000 0.431 37 V N 0.544 120.412 119.914 -0.077 0.000 2.332 37 V HA -0.217 3.519 4.120 -0.640 0.000 0.248 37 V C 0.969 176.918 176.094 -0.241 0.000 1.055 37 V CA 1.757 63.984 62.300 -0.122 0.000 1.038 37 V CB -0.280 31.524 31.823 -0.032 0.000 0.651 37 V HN 0.755 nan 8.190 nan 0.000 0.450 38 D N -1.169 119.109 120.400 -0.204 0.000 2.412 38 D HA 0.492 4.748 4.640 -0.640 0.000 0.276 38 D C 0.909 177.070 176.300 -0.231 0.000 1.196 38 D CA 0.375 54.242 54.000 -0.221 0.000 0.905 38 D CB 1.204 41.940 40.800 -0.105 0.000 1.081 38 D HN 0.119 nan 8.370 nan 0.000 0.502 39 A N 3.076 125.631 122.820 -0.442 0.000 1.917 39 A HA -0.195 3.741 4.320 -0.640 0.000 0.219 39 A C 1.840 179.351 177.584 -0.122 0.000 1.182 39 A CA 1.248 53.029 52.037 -0.426 0.000 0.633 39 A CB -0.121 18.248 19.000 -1.052 0.000 0.819 39 A HN 0.460 nan 8.150 nan 0.000 0.448 40 E N -0.635 119.511 120.200 -0.090 0.000 2.150 40 E HA -0.161 3.805 4.350 -0.640 0.000 0.193 40 E C 1.921 178.554 176.600 0.055 0.000 0.985 40 E CA 1.339 57.763 56.400 0.041 0.000 0.814 40 E CB -0.224 29.492 29.700 0.027 0.000 0.752 40 E HN 0.730 nan 8.360 nan 0.000 0.466 41 E N 0.865 121.076 120.200 0.019 0.000 2.072 41 E HA -0.078 3.888 4.350 -0.640 0.000 0.190 41 E C 2.077 178.741 176.600 0.106 0.000 0.982 41 E CA 0.542 56.972 56.400 0.049 0.000 0.803 41 E CB -0.147 29.566 29.700 0.022 0.000 0.755 41 E HN -0.017 nan 8.360 nan 0.000 0.453 42 V N 0.913 120.890 119.914 0.105 0.000 2.407 42 V HA -0.254 3.482 4.120 -0.640 0.000 0.248 42 V C 2.352 178.638 176.094 0.319 0.000 1.055 42 V CA 1.826 64.243 62.300 0.196 0.000 1.049 42 V CB -0.921 30.983 31.823 0.136 0.000 0.662 42 V HN 0.424 nan 8.190 nan 0.000 0.455 43 A N 0.075 123.050 122.820 0.259 0.000 1.898 43 A HA -0.224 3.712 4.320 -0.640 0.000 0.216 43 A C 2.380 180.098 177.584 0.223 0.000 1.181 43 A CA 1.884 54.099 52.037 0.297 0.000 0.620 43 A CB -0.530 18.633 19.000 0.272 0.000 0.819 43 A HN 0.500 nan 8.150 nan 0.000 0.442 44 R N -0.838 119.752 120.500 0.151 0.000 2.080 44 R HA -0.149 3.807 4.340 -0.640 0.000 0.236 44 R C 1.826 178.175 176.300 0.081 0.000 1.137 44 R CA 1.712 57.864 56.100 0.087 0.000 0.943 44 R CB -0.429 29.911 30.300 0.066 0.000 0.846 44 R HN 0.347 nan 8.270 nan 0.000 0.431 45 L N 0.338 121.655 121.223 0.157 0.000 2.042 45 L HA -0.222 3.734 4.340 -0.640 0.000 0.210 45 L C 2.149 179.043 176.870 0.038 0.000 1.076 45 L CA 1.731 56.682 54.840 0.184 0.000 0.749 45 L CB -1.437 40.849 42.059 0.379 0.000 0.893 45 L HN 0.456 nan 8.230 nan 0.000 0.432 46 W N 0.359 121.522 121.300 -0.229 0.000 2.355 46 W HA -0.190 4.083 4.660 -0.645 0.000 0.309 46 W C 2.025 178.304 176.519 -0.401 0.000 1.206 46 W CA 1.108 58.037 57.345 -0.693 0.000 1.284 46 W CB -0.233 29.040 29.460 -0.310 0.000 1.145 46 W HN 0.270 nan 8.180 nan 0.000 0.502 47 G N 1.314 109.930 108.800 -0.306 0.000 2.422 47 G HA2 -0.273 3.303 3.960 -0.640 0.000 0.218 47 G HA3 -0.273 3.303 3.960 -0.640 0.000 0.218 47 G C 1.538 176.227 174.900 -0.351 0.000 1.146 47 G CA 1.043 45.899 45.100 -0.407 0.000 0.769 47 G HN 0.289 nan 8.290 nan 0.000 0.547 48 L N -0.059 121.029 121.223 -0.225 0.000 2.275 48 L HA 0.029 3.985 4.340 -0.640 0.000 0.215 48 L C 2.920 179.665 176.870 -0.207 0.000 1.119 48 L CA 0.256 54.995 54.840 -0.167 0.000 0.790 48 L CB -0.217 41.797 42.059 -0.076 0.000 0.919 48 L HN 0.048 nan 8.230 nan 0.000 0.443 49 R N 0.729 121.039 120.500 -0.317 0.000 2.189 49 R HA -0.058 3.897 4.340 -0.640 0.000 0.223 49 R C 1.207 177.314 176.300 -0.322 0.000 1.092 49 R CA 0.969 56.892 56.100 -0.296 0.000 0.989 49 R CB -0.159 29.915 30.300 -0.376 0.000 0.876 49 R HN 0.387 nan 8.270 nan 0.000 0.457 50 K N 0.257 120.410 120.400 -0.411 0.000 2.514 50 K HA 0.074 4.010 4.320 -0.640 0.000 0.207 50 K C -0.162 176.295 176.600 -0.239 0.000 1.035 50 K CA -0.220 55.861 56.287 -0.345 0.000 1.113 50 K CB 0.154 32.377 32.500 -0.462 0.000 0.846 50 K HN -0.045 nan 8.250 nan 0.000 0.491 51 N N 2.092 120.675 118.700 -0.195 0.000 2.754 51 N HA -0.159 4.197 4.740 -0.640 0.000 0.248 51 N C -1.452 173.977 175.510 -0.134 0.000 1.093 51 N CA 0.879 53.846 53.050 -0.138 0.000 0.699 51 N CB -0.436 37.984 38.487 -0.110 0.000 1.016 51 N HN 0.079 nan 8.380 nan 0.000 0.552 52 K N -0.717 119.586 120.400 -0.162 0.000 2.378 52 K HA 0.423 4.359 4.320 -0.640 0.000 0.252 52 K C 0.993 177.525 176.600 -0.113 0.000 0.931 52 K CA -0.088 56.116 56.287 -0.138 0.000 0.794 52 K CB 1.414 33.812 32.500 -0.171 0.000 1.181 52 K HN 0.264 nan 8.250 nan 0.000 0.425 53 T N -2.423 112.085 114.554 -0.077 0.000 3.069 53 T HA -0.030 3.936 4.350 -0.640 0.000 0.252 53 T C 0.663 175.339 174.700 -0.039 0.000 1.053 53 T CA 0.033 62.102 62.100 -0.051 0.000 0.964 53 T CB -0.222 68.624 68.868 -0.036 0.000 1.005 53 T HN 0.498 nan 8.240 nan 0.000 0.532 54 N N 0.673 119.344 118.700 -0.050 0.000 2.273 54 N HA 0.213 4.569 4.740 -0.640 0.000 0.231 54 N C -0.061 175.434 175.510 -0.024 0.000 1.134 54 N CA -0.555 52.476 53.050 -0.031 0.000 0.856 54 N CB -0.019 38.448 38.487 -0.033 0.000 1.068 54 N HN 0.343 nan 8.380 nan 0.000 0.510 55 M N 2.192 121.774 119.600 -0.030 0.000 2.211 55 M HA 0.285 4.381 4.480 -0.640 0.000 0.356 55 M C -0.724 175.616 176.300 0.067 0.000 1.216 55 M CA -0.485 54.816 55.300 0.002 0.000 1.134 55 M CB 0.526 33.108 32.600 -0.029 0.000 1.564 55 M HN 0.347 nan 8.290 nan 0.000 0.463 56 N N 3.116 121.872 118.700 0.093 0.000 2.701 56 N HA 0.237 4.593 4.740 -0.640 0.000 0.290 56 N C -0.201 175.430 175.510 0.202 0.000 1.338 56 N CA -0.695 52.436 53.050 0.136 0.000 0.799 56 N CB -0.073 38.476 38.487 0.104 0.000 1.491 56 N HN 0.610 nan 8.380 nan 0.000 0.540 57 Y N -0.189 120.170 120.300 0.099 0.000 2.293 57 Y HA -0.070 4.164 4.550 -0.528 0.000 0.291 57 Y C 1.694 177.664 175.900 0.116 0.000 1.137 57 Y CA 1.795 59.970 58.100 0.125 0.000 1.202 57 Y CB -0.426 38.127 38.460 0.156 0.000 0.990 57 Y HN 0.850 nan 8.280 nan 0.000 0.537 58 D N -0.425 119.973 120.400 -0.003 0.000 2.149 58 D HA -0.190 4.066 4.640 -0.640 0.000 0.198 58 D C 1.907 178.136 176.300 -0.118 0.000 0.990 58 D CA 1.774 55.711 54.000 -0.104 0.000 0.839 58 D CB 0.014 40.809 40.800 -0.009 0.000 0.948 58 D HN 0.335 nan 8.370 nan 0.000 0.460 59 K N -0.358 120.017 120.400 -0.042 0.000 2.137 59 K HA 0.034 3.969 4.320 -0.640 0.000 0.202 59 K C 2.223 178.813 176.600 -0.017 0.000 1.052 59 K CA 0.432 56.703 56.287 -0.027 0.000 0.961 59 K CB -0.106 32.398 32.500 0.007 0.000 0.741 59 K HN 0.220 nan 8.250 nan 0.000 0.452 60 L N 1.450 122.694 121.223 0.034 0.000 2.056 60 L HA -0.189 3.767 4.340 -0.640 0.000 0.207 60 L C 2.417 179.227 176.870 -0.099 0.000 1.078 60 L CA 1.593 56.472 54.840 0.066 0.000 0.749 60 L CB -0.347 41.835 42.059 0.205 0.000 0.901 60 L HN 0.184 nan 8.230 nan 0.000 0.433 61 S N -0.382 115.151 115.700 -0.279 0.000 2.382 61 S HA -0.276 3.810 4.470 -0.640 0.000 0.228 61 S C 2.095 176.566 174.600 -0.214 0.000 1.027 61 S CA 1.174 59.164 58.200 -0.350 0.000 0.991 61 S CB -0.518 62.246 63.200 -0.726 0.000 0.823 61 S HN 0.467 nan 8.310 nan 0.000 0.469 62 R N 2.257 122.646 120.500 -0.185 0.000 2.096 62 R HA 0.177 4.133 4.340 -0.640 0.000 0.235 62 R C 2.361 178.565 176.300 -0.160 0.000 1.127 62 R CA 1.544 57.555 56.100 -0.149 0.000 0.968 62 R CB -1.271 28.964 30.300 -0.108 0.000 0.861 62 R HN 0.474 nan 8.270 nan 0.000 0.440 63 A N 0.549 123.274 122.820 -0.158 0.000 1.902 63 A HA -0.106 3.830 4.320 -0.640 0.000 0.217 63 A C 2.224 179.617 177.584 -0.318 0.000 1.181 63 A CA 1.543 53.452 52.037 -0.215 0.000 0.623 63 A CB -0.640 18.267 19.000 -0.156 0.000 0.818 63 A HN 0.366 nan 8.150 nan 0.000 0.443 64 L N -1.216 119.854 121.223 -0.255 0.000 2.083 64 L HA -0.170 3.786 4.340 -0.640 0.000 0.209 64 L C 2.835 179.513 176.870 -0.320 0.000 1.083 64 L CA 1.247 55.990 54.840 -0.161 0.000 0.752 64 L CB -0.470 41.462 42.059 -0.213 0.000 0.899 64 L HN 0.368 nan 8.230 nan 0.000 0.433 65 R N -0.802 119.382 120.500 -0.526 0.000 2.115 65 R HA -0.207 3.749 4.340 -0.640 0.000 0.230 65 R C 2.287 178.193 176.300 -0.658 0.000 1.111 65 R CA 1.515 56.952 56.100 -1.105 0.000 0.976 65 R CB -0.462 29.506 30.300 -0.553 0.000 0.870 65 R HN 0.347 nan 8.270 nan 0.000 0.445 66 Y N -0.014 120.040 120.300 -0.409 0.000 2.403 66 Y HA -0.231 3.933 4.550 -0.643 0.000 0.291 66 Y C 1.298 177.157 175.900 -0.069 0.000 1.143 66 Y CA 1.203 59.168 58.100 -0.226 0.000 1.257 66 Y CB -0.124 38.190 38.460 -0.244 0.000 0.984 66 Y HN -0.012 nan 8.280 nan 0.000 0.550 67 Y N -0.997 119.179 120.300 -0.207 0.000 2.457 67 Y HA -0.133 4.031 4.550 -0.643 0.000 0.292 67 Y C 1.901 177.822 175.900 0.035 0.000 1.125 67 Y CA 0.186 58.206 58.100 -0.134 0.000 1.254 67 Y CB -0.995 37.503 38.460 0.064 0.000 1.012 67 Y HN 0.195 nan 8.280 nan 0.000 0.555 68 Y N 0.303 120.658 120.300 0.092 0.000 2.081 68 Y HA -0.250 3.913 4.550 -0.645 0.000 0.280 68 Y C 2.038 177.939 175.900 0.001 0.000 1.163 68 Y CA 1.115 59.245 58.100 0.051 0.000 1.135 68 Y CB -1.130 37.360 38.460 0.049 0.000 0.970 68 Y HN 0.108 nan 8.280 nan 0.000 0.498 69 D N -0.458 120.022 120.400 0.133 0.000 2.348 69 D HA -0.055 4.201 4.640 -0.640 0.000 0.216 69 D C 1.646 177.944 176.300 -0.003 0.000 0.970 69 D CA 0.764 54.791 54.000 0.045 0.000 0.889 69 D CB -0.103 40.705 40.800 0.014 0.000 0.912 69 D HN 0.157 nan 8.370 nan 0.000 0.524 70 K N 0.378 120.761 120.400 -0.028 0.000 2.404 70 K HA 0.113 4.049 4.320 -0.640 0.000 0.194 70 K C -0.030 176.556 176.600 -0.022 0.000 1.023 70 K CA -0.065 56.197 56.287 -0.042 0.000 1.094 70 K CB 0.069 32.525 32.500 -0.072 0.000 0.841 70 K HN -0.083 nan 8.250 nan 0.000 0.523 71 N N 0.211 118.917 118.700 0.010 0.000 2.708 71 N HA -0.243 4.113 4.740 -0.640 0.000 0.249 71 N C 0.282 175.766 175.510 -0.043 0.000 1.097 71 N CA 0.899 53.949 53.050 -0.001 0.000 0.710 71 N CB -1.490 36.989 38.487 -0.013 0.000 1.032 71 N HN 0.305 nan 8.380 nan 0.000 0.551 72 I N -0.578 119.949 120.570 -0.073 0.000 2.729 72 I HA 0.177 3.963 4.170 -0.640 0.000 0.256 72 I C 0.959 177.012 176.117 -0.106 0.000 1.115 72 I CA 0.777 61.944 61.300 -0.222 0.000 1.446 72 I CB 0.279 37.964 38.000 -0.525 0.000 1.176 72 I HN 0.035 nan 8.210 nan 0.000 0.446 73 I N -0.165 120.414 120.570 0.015 0.000 2.769 73 I HA 0.374 4.160 4.170 -0.640 0.000 0.298 73 I C -0.846 175.422 176.117 0.252 0.000 1.128 73 I CA -0.710 60.668 61.300 0.131 0.000 1.031 73 I CB 2.525 40.619 38.000 0.157 0.000 1.235 73 I HN -0.045 nan 8.210 nan 0.000 0.423 74 R N 2.626 123.209 120.500 0.139 0.000 2.837 74 R HA 0.502 4.458 4.340 -0.640 0.000 0.271 74 R C -1.119 175.130 176.300 -0.084 0.000 0.993 74 R CA -0.954 55.094 56.100 -0.086 0.000 0.931 74 R CB 1.558 31.779 30.300 -0.130 0.000 1.206 74 R HN 0.310 nan 8.270 nan 0.000 0.474 75 K N 0.157 120.340 120.400 -0.361 0.000 2.185 75 K HA 0.366 4.302 4.320 -0.640 0.000 0.271 75 K C -0.973 175.450 176.600 -0.295 0.000 1.013 75 K CA -0.239 55.844 56.287 -0.340 0.000 0.943 75 K CB 1.115 33.399 32.500 -0.360 0.000 0.998 75 K HN 0.301 nan 8.250 nan 0.000 0.468 76 V N 4.277 123.997 119.914 -0.323 0.000 2.270 76 V HA 0.160 3.896 4.120 -0.640 0.000 0.263 76 V C -0.435 175.533 176.094 -0.210 0.000 1.066 76 V CA -0.545 61.626 62.300 -0.215 0.000 0.857 76 V CB 0.486 32.201 31.823 -0.181 0.000 1.099 76 V HN 0.836 nan 8.190 nan 0.000 0.476 77 S N 3.465 119.061 115.700 -0.174 0.000 2.558 77 S HA 0.339 4.425 4.470 -0.640 0.000 0.293 77 S C 1.397 175.926 174.600 -0.118 0.000 1.292 77 S CA 0.888 59.001 58.200 -0.145 0.000 1.063 77 S CB 0.601 63.732 63.200 -0.116 0.000 0.831 77 S HN 1.417 nan 8.310 nan 0.000 0.499 78 G N 2.481 111.212 108.800 -0.115 0.000 2.176 78 G HA2 -0.205 3.371 3.960 -0.640 0.000 0.253 78 G HA3 -0.205 3.371 3.960 -0.640 0.000 0.253 78 G C -0.231 174.613 174.900 -0.094 0.000 0.979 78 G CA -0.117 44.928 45.100 -0.091 0.000 0.641 78 G HN 0.653 nan 8.290 nan 0.000 0.530 79 Q N 0.246 119.970 119.800 -0.126 0.000 2.292 79 Q HA 0.392 4.348 4.340 -0.640 0.000 0.270 79 Q C -0.425 175.471 176.000 -0.173 0.000 1.024 79 Q CA -0.772 54.963 55.803 -0.114 0.000 0.768 79 Q CB 1.804 30.489 28.738 -0.089 0.000 1.250 79 Q HN 0.307 nan 8.270 nan 0.000 0.447 80 K N 1.871 122.169 120.400 -0.170 0.000 2.412 80 K HA 0.097 4.032 4.320 -0.640 0.000 0.281 80 K C -0.411 176.067 176.600 -0.202 0.000 1.027 80 K CA 0.158 56.227 56.287 -0.363 0.000 0.989 80 K CB 0.228 32.478 32.500 -0.417 0.000 0.935 80 K HN 0.561 nan 8.250 nan 0.000 0.475 81 F N -0.963 118.955 119.950 -0.053 0.000 2.914 81 F HA -0.242 4.241 4.527 -0.073 0.000 0.304 81 F C 0.122 175.888 175.800 -0.055 0.000 0.712 81 F CA 0.062 58.068 58.000 0.010 0.000 1.211 81 F CB -2.042 36.927 39.000 -0.051 0.000 1.515 81 F HN 0.211 nan 8.300 nan 0.000 0.350 82 V N 0.522 120.335 119.914 -0.167 0.000 2.394 82 V HA 0.538 4.274 4.120 -0.640 0.000 0.282 82 V C 0.105 175.841 176.094 -0.597 0.000 1.031 82 V CA -0.693 61.450 62.300 -0.261 0.000 0.881 82 V CB 1.348 33.069 31.823 -0.169 0.000 0.982 82 V HN 0.146 nan 8.190 nan 0.000 0.451 83 Y N 2.459 122.378 120.300 -0.634 0.000 2.693 83 Y HA 0.681 4.836 4.550 -0.659 0.000 0.331 83 Y C 0.079 175.636 175.900 -0.572 0.000 1.092 83 Y CA -1.212 56.514 58.100 -0.622 0.000 1.131 83 Y CB 1.859 39.899 38.460 -0.700 0.000 1.318 83 Y HN 0.449 nan 8.280 nan 0.000 0.510 84 K N 1.121 121.485 120.400 -0.060 0.000 2.565 84 K HA 0.438 4.374 4.320 -0.640 0.000 0.249 84 K C -2.085 174.642 176.600 0.212 0.000 0.958 84 K CA -0.479 55.887 56.287 0.130 0.000 0.806 84 K CB 0.821 33.372 32.500 0.085 0.000 1.194 84 K HN 0.493 nan 8.250 nan 0.000 0.434 85 F N 3.874 124.074 119.950 0.416 0.000 2.472 85 F HA 0.026 4.171 4.527 -0.637 0.000 0.364 85 F C 1.595 177.482 175.800 0.145 0.000 1.090 85 F CA -0.174 57.979 58.000 0.255 0.000 1.188 85 F CB 1.424 40.575 39.000 0.250 0.000 1.105 85 F HN 0.410 nan 8.300 nan 0.000 0.536 86 V N 0.557 120.601 119.914 0.218 0.000 2.719 86 V HA 0.026 3.761 4.120 -0.640 0.000 0.252 86 V C 0.728 176.881 176.094 0.098 0.000 1.065 86 V CA 1.090 63.462 62.300 0.121 0.000 1.086 86 V CB -0.174 31.679 31.823 0.049 0.000 0.700 86 V HN 0.539 nan 8.190 nan 0.000 0.467 87 S N 1.088 116.836 115.700 0.079 0.000 2.420 87 S HA 0.409 4.495 4.470 -0.640 0.000 0.313 87 S C -0.706 173.950 174.600 0.093 0.000 1.079 87 S CA -0.391 57.831 58.200 0.038 0.000 1.104 87 S CB 0.197 63.351 63.200 -0.076 0.000 0.969 87 S HN 0.549 nan 8.310 nan 0.000 0.471 88 Y N 5.267 125.550 120.300 -0.028 0.000 2.914 88 Y HA -0.091 4.075 4.550 -0.641 0.000 0.381 88 Y C -2.268 173.577 175.900 -0.092 0.000 1.223 88 Y CA -1.380 56.691 58.100 -0.047 0.000 1.612 88 Y CB -0.260 38.167 38.460 -0.056 0.000 1.092 88 Y HN 0.470 nan 8.280 nan 0.000 0.549 89 P HA -0.025 nan 4.420 nan 0.000 0.248 89 P C -0.281 176.725 177.300 -0.491 0.000 1.550 89 P CA 0.586 63.427 63.100 -0.431 0.000 1.252 89 P CB -0.023 31.493 31.700 -0.306 0.000 1.869 90 E N 0.000 119.987 120.200 -0.356 0.000 2.725 90 E HA 0.000 3.966 4.350 -0.640 0.000 0.291 90 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 90 E CB 0.000 29.589 29.700 -0.185 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440