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 1brs_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.052 176.094 -0.071 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 3 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 4 I N 5.710 126.231 120.570 -0.082 0.000 2.306 4 I HA 0.459 4.630 4.170 0.002 0.000 0.288 4 I C 0.379 176.494 176.117 -0.002 0.000 1.036 4 I CA -0.025 61.255 61.300 -0.034 0.000 1.221 4 I CB 1.104 39.070 38.000 -0.056 0.000 1.385 4 I HN 0.803 nan 8.210 nan 0.000 0.472 5 N N 3.609 122.307 118.700 -0.002 0.000 2.390 5 N HA 0.031 4.772 4.740 0.002 0.000 0.259 5 N C -0.251 175.234 175.510 -0.043 0.000 1.395 5 N CA -0.410 52.652 53.050 0.020 0.000 0.852 5 N CB 0.305 38.764 38.487 -0.048 0.000 1.371 5 N HN 0.493 nan 8.380 nan 0.000 0.491 6 T N -3.449 111.083 114.554 -0.036 0.000 2.952 6 T HA 0.500 4.851 4.350 0.002 0.000 0.286 6 T C 0.941 175.605 174.700 -0.061 0.000 1.024 6 T CA -0.573 61.475 62.100 -0.086 0.000 1.029 6 T CB 0.690 69.561 68.868 0.004 0.000 1.094 6 T HN -0.152 nan 8.240 nan 0.000 0.515 7 F N 0.819 120.812 119.950 0.072 0.000 2.065 7 F HA -0.071 4.457 4.527 0.003 0.000 0.298 7 F C 2.431 178.275 175.800 0.073 0.000 1.112 7 F CA 1.691 59.735 58.000 0.073 0.000 1.212 7 F CB -0.570 38.466 39.000 0.059 0.000 0.975 7 F HN 0.618 nan 8.300 nan 0.000 0.476 8 D N -0.449 120.099 120.400 0.247 0.000 2.123 8 D HA -0.084 4.557 4.640 0.002 0.000 0.200 8 D C 2.508 178.890 176.300 0.136 0.000 0.976 8 D CA 1.413 55.510 54.000 0.162 0.000 0.831 8 D CB -0.779 40.094 40.800 0.121 0.000 0.974 8 D HN 0.358 nan 8.370 nan 0.000 0.469 9 G N 1.100 109.974 108.800 0.122 0.000 2.421 9 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 9 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 9 G C 1.879 176.877 174.900 0.163 0.000 1.171 9 G CA 0.739 45.916 45.100 0.127 0.000 0.775 9 G HN 0.210 nan 8.290 nan 0.000 0.543 10 V N 1.469 121.464 119.914 0.135 0.000 2.427 10 V HA -0.062 4.059 4.120 0.002 0.000 0.248 10 V C 3.283 179.465 176.094 0.148 0.000 1.051 10 V CA 1.854 64.230 62.300 0.125 0.000 1.048 10 V CB -0.753 31.109 31.823 0.065 0.000 0.666 10 V HN 0.478 nan 8.190 nan 0.000 0.456 11 A N -0.052 122.863 122.820 0.158 0.000 1.898 11 A HA -0.226 4.095 4.320 0.002 0.000 0.216 11 A C 1.996 179.655 177.584 0.124 0.000 1.181 11 A CA 1.969 54.098 52.037 0.153 0.000 0.620 11 A CB -0.548 18.550 19.000 0.163 0.000 0.819 11 A HN 0.513 nan 8.150 nan 0.000 0.442 12 D N -1.806 118.667 120.400 0.122 0.000 2.117 12 D HA -0.116 4.525 4.640 0.002 0.000 0.198 12 D C 1.663 177.997 176.300 0.058 0.000 0.982 12 D CA 1.207 55.247 54.000 0.068 0.000 0.828 12 D CB -0.438 40.403 40.800 0.068 0.000 0.967 12 D HN 0.546 nan 8.370 nan 0.000 0.464 13 Y N 1.363 121.694 120.300 0.050 0.000 2.128 13 Y HA -0.188 4.363 4.550 0.002 0.000 0.284 13 Y C 2.241 178.177 175.900 0.061 0.000 1.154 13 Y CA 1.341 59.522 58.100 0.135 0.000 1.149 13 Y CB -0.386 38.167 38.460 0.154 0.000 0.976 13 Y HN -0.077 nan 8.280 nan 0.000 0.505 14 L N -0.308 121.041 121.223 0.210 0.000 2.012 14 L HA -0.311 4.030 4.340 0.002 0.000 0.210 14 L C 2.503 179.308 176.870 -0.109 0.000 1.073 14 L CA 1.837 56.718 54.840 0.068 0.000 0.748 14 L CB -0.612 41.488 42.059 0.069 0.000 0.891 14 L HN 0.304 nan 8.230 nan 0.000 0.431 15 Q N -1.105 118.649 119.800 -0.075 0.000 2.172 15 Q HA -0.131 4.210 4.340 0.002 0.000 0.200 15 Q C 2.105 177.861 176.000 -0.406 0.000 0.964 15 Q CA 1.791 57.501 55.803 -0.156 0.000 0.855 15 Q CB -0.024 28.677 28.738 -0.062 0.000 0.918 15 Q HN 0.544 nan 8.270 nan 0.000 0.444 16 T N -0.461 113.784 114.554 -0.515 0.000 2.852 16 T HA -0.064 4.287 4.350 0.002 0.000 0.256 16 T C 0.939 174.960 174.700 -1.131 0.000 1.038 16 T CA 0.990 62.566 62.100 -0.874 0.000 1.141 16 T CB -0.131 68.038 68.868 -1.166 0.000 0.869 16 T HN 0.286 nan 8.240 nan 0.000 0.439 17 Y N -0.128 119.833 120.300 -0.565 0.000 2.458 17 Y HA 0.343 4.894 4.550 0.002 0.000 0.256 17 Y C 0.565 176.245 175.900 -0.367 0.000 1.159 17 Y CA -0.873 56.928 58.100 -0.499 0.000 1.261 17 Y CB -0.668 37.454 38.460 -0.564 0.000 1.119 17 Y HN 0.398 nan 8.280 nan 0.000 0.524 18 H N 0.852 119.650 119.070 -0.453 0.000 2.713 18 H HA -0.204 4.353 4.556 0.002 0.000 0.311 18 H C -0.127 175.200 175.328 -0.002 0.000 1.175 18 H CA 0.752 56.400 56.048 -0.667 0.000 1.143 18 H CB -1.249 28.176 29.762 -0.562 0.000 1.434 18 H HN 0.471 nan 8.280 nan 0.000 0.418 19 K N -0.895 119.639 120.400 0.223 0.000 2.685 19 K HA 0.441 4.762 4.320 0.002 0.000 0.290 19 K C -1.242 175.514 176.600 0.261 0.000 1.018 19 K CA -1.055 55.399 56.287 0.278 0.000 0.860 19 K CB 1.346 33.999 32.500 0.255 0.000 1.498 19 K HN 0.012 nan 8.250 nan 0.000 0.390 20 L N 1.557 122.860 121.223 0.133 0.000 2.436 20 L HA 0.368 4.709 4.340 0.002 0.000 0.265 20 L C -1.930 174.928 176.870 -0.021 0.000 1.168 20 L CA -1.959 52.882 54.840 0.002 0.000 0.815 20 L CB 0.462 42.460 42.059 -0.101 0.000 1.109 20 L HN 0.564 nan 8.230 nan 0.000 0.462 21 P HA -0.010 nan 4.420 nan 0.000 0.269 21 P C -0.338 176.890 177.300 -0.119 0.000 1.217 21 P CA -0.186 62.535 63.100 -0.630 0.000 0.783 21 P CB 0.455 31.772 31.700 -0.638 0.000 0.898 22 D N 0.256 120.574 120.400 -0.136 0.000 2.384 22 D HA -0.112 4.530 4.640 0.002 0.000 0.222 22 D C 1.186 177.440 176.300 -0.076 0.000 0.976 22 D CA 0.837 54.803 54.000 -0.056 0.000 0.915 22 D CB -0.466 40.301 40.800 -0.055 0.000 0.896 22 D HN 0.489 nan 8.370 nan 0.000 0.523 23 N N -0.196 118.416 118.700 -0.147 0.000 2.398 23 N HA -0.133 4.608 4.740 0.002 0.000 0.188 23 N C -0.206 175.051 175.510 -0.421 0.000 1.122 23 N CA -0.082 52.809 53.050 -0.265 0.000 0.866 23 N CB -0.106 38.190 38.487 -0.320 0.000 0.970 23 N HN 0.116 nan 8.380 nan 0.000 0.462 24 Y N 1.546 121.798 120.300 -0.082 0.000 2.334 24 Y HA 0.516 5.067 4.550 0.002 0.000 0.328 24 Y C 0.702 176.568 175.900 -0.057 0.000 1.130 24 Y CA -0.936 57.124 58.100 -0.066 0.000 1.163 24 Y CB 1.252 39.690 38.460 -0.038 0.000 1.207 24 Y HN -0.023 nan 8.280 nan 0.000 0.471 25 I N -0.706 119.906 120.570 0.070 0.000 2.769 25 I HA 0.596 4.768 4.170 0.002 0.000 0.298 25 I C -0.149 175.975 176.117 0.012 0.000 1.128 25 I CA -1.206 60.105 61.300 0.018 0.000 1.031 25 I CB 2.131 40.096 38.000 -0.058 0.000 1.235 25 I HN 0.549 nan 8.210 nan 0.000 0.423 26 T N 0.582 115.155 114.554 0.032 0.000 2.748 26 T HA 0.282 4.633 4.350 0.002 0.000 0.304 26 T C 0.798 175.496 174.700 -0.003 0.000 1.041 26 T CA -0.253 61.870 62.100 0.038 0.000 1.033 26 T CB 1.159 70.067 68.868 0.067 0.000 0.995 26 T HN 0.812 nan 8.240 nan 0.000 0.536 27 K N 0.516 120.945 120.400 0.048 0.000 2.057 27 K HA -0.116 4.205 4.320 0.002 0.000 0.207 27 K C 2.830 179.564 176.600 0.223 0.000 1.049 27 K CA 1.632 58.011 56.287 0.152 0.000 0.931 27 K CB -0.382 32.300 32.500 0.303 0.000 0.714 27 K HN 0.763 nan 8.250 nan 0.000 0.440 28 S N 1.164 116.954 115.700 0.150 0.000 2.355 28 S HA -0.192 4.279 4.470 0.002 0.000 0.222 28 S C 1.902 176.571 174.600 0.114 0.000 1.031 28 S CA 1.244 59.524 58.200 0.133 0.000 0.993 28 S CB -0.271 62.985 63.200 0.093 0.000 0.859 28 S HN 0.264 nan 8.310 nan 0.000 0.453 29 E N 1.664 121.909 120.200 0.075 0.000 2.097 29 E HA -0.127 4.224 4.350 0.002 0.000 0.196 29 E C 2.461 179.091 176.600 0.051 0.000 1.000 29 E CA 1.303 57.734 56.400 0.051 0.000 0.804 29 E CB -0.530 29.183 29.700 0.023 0.000 0.740 29 E HN 0.736 nan 8.360 nan 0.000 0.454 30 A N 1.039 123.876 122.820 0.029 0.000 1.902 30 A HA -0.283 4.038 4.320 0.002 0.000 0.217 30 A C 2.055 179.782 177.584 0.239 0.000 1.181 30 A CA 1.619 53.662 52.037 0.009 0.000 0.623 30 A CB -0.505 18.288 19.000 -0.345 0.000 0.818 30 A HN 0.216 nan 8.150 nan 0.000 0.443 31 Q N -0.629 119.382 119.800 0.351 0.000 2.084 31 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 31 Q C 2.399 178.500 176.000 0.168 0.000 0.978 31 Q CA 1.360 57.347 55.803 0.307 0.000 0.844 31 Q CB -0.441 28.441 28.738 0.240 0.000 0.898 31 Q HN 0.685 nan 8.270 nan 0.000 0.426 32 A N 1.051 123.949 122.820 0.128 0.000 1.978 32 A HA -0.146 4.175 4.320 0.002 0.000 0.220 32 A C 1.906 179.535 177.584 0.075 0.000 1.170 32 A CA 1.164 53.250 52.037 0.083 0.000 0.636 32 A CB -0.519 18.519 19.000 0.063 0.000 0.810 32 A HN 0.315 nan 8.150 nan 0.000 0.448 33 L N -1.730 119.545 121.223 0.086 0.000 2.591 33 L HA 0.276 4.617 4.340 0.002 0.000 0.228 33 L C 1.463 178.386 176.870 0.089 0.000 1.133 33 L CA 0.492 55.373 54.840 0.069 0.000 0.880 33 L CB -0.170 41.917 42.059 0.048 0.000 1.033 33 L HN 0.560 nan 8.230 nan 0.000 0.450 34 G N -1.204 107.667 108.800 0.120 0.000 2.154 34 G HA2 -0.264 3.697 3.960 0.002 0.000 0.186 34 G HA3 -0.264 3.697 3.960 0.002 0.000 0.186 34 G C -0.331 174.671 174.900 0.171 0.000 1.000 34 G CA -0.584 44.583 45.100 0.112 0.000 0.664 34 G HN 0.263 nan 8.290 nan 0.000 0.513 35 W N 1.589 122.890 121.300 0.001 0.000 2.266 35 W HA 0.553 5.214 4.660 0.002 0.000 0.317 35 W C -0.177 176.346 176.519 0.007 0.000 1.310 35 W CA -0.621 56.723 57.345 -0.002 0.000 1.207 35 W CB 1.062 30.519 29.460 -0.005 0.000 1.199 35 W HN 0.327 nan 8.180 nan 0.000 0.544 36 V N 9.047 128.770 119.914 -0.318 0.000 2.357 36 V HA 0.316 4.437 4.120 0.002 0.000 0.281 36 V C 1.012 176.716 176.094 -0.650 0.000 1.015 36 V CA -0.230 61.807 62.300 -0.438 0.000 0.827 36 V CB 0.222 31.940 31.823 -0.175 0.000 1.018 36 V HN 0.860 nan 8.190 nan 0.000 0.432 37 A N 4.036 126.221 122.820 -1.058 0.000 1.903 37 A HA -0.180 4.141 4.320 0.002 0.000 0.219 37 A C 2.294 179.803 177.584 -0.124 0.000 1.191 37 A CA 2.588 54.219 52.037 -0.676 0.000 0.638 37 A CB -0.522 18.116 19.000 -0.603 0.000 0.823 37 A HN 1.057 nan 8.150 nan 0.000 0.451 38 S N 0.295 115.940 115.700 -0.093 0.000 2.500 38 S HA -0.136 4.335 4.470 0.002 0.000 0.239 38 S C 1.519 176.230 174.600 0.185 0.000 0.989 38 S CA 1.242 59.500 58.200 0.096 0.000 0.951 38 S CB -0.338 62.881 63.200 0.032 0.000 0.759 38 S HN 0.750 nan 8.310 nan 0.000 0.523 39 K N 1.003 121.425 120.400 0.037 0.000 2.305 39 K HA 0.258 4.579 4.320 0.002 0.000 0.199 39 K C 1.409 177.922 176.600 -0.145 0.000 1.047 39 K CA 0.496 56.795 56.287 0.021 0.000 0.976 39 K CB -0.618 31.871 32.500 -0.019 0.000 0.765 39 K HN 0.499 nan 8.250 nan 0.000 0.474 40 G N 3.705 112.372 108.800 -0.222 0.000 2.198 40 G HA2 -0.248 3.713 3.960 0.002 0.000 0.257 40 G HA3 -0.248 3.713 3.960 0.002 0.000 0.257 40 G C 0.152 174.920 174.900 -0.221 0.000 1.042 40 G CA 0.466 45.200 45.100 -0.609 0.000 0.791 40 G HN 0.530 nan 8.290 nan 0.000 0.502 41 N N -0.090 118.614 118.700 0.005 0.000 2.295 41 N HA 0.226 4.968 4.740 0.002 0.000 0.221 41 N C 1.664 177.277 175.510 0.172 0.000 1.129 41 N CA 0.165 53.255 53.050 0.067 0.000 0.836 41 N CB 0.240 38.759 38.487 0.053 0.000 1.040 41 N HN 0.416 nan 8.380 nan 0.000 0.494 42 L N 0.992 122.364 121.223 0.247 0.000 2.042 42 L HA 0.026 4.367 4.340 0.002 0.000 0.210 42 L C 2.189 179.095 176.870 0.060 0.000 1.076 42 L CA 1.865 56.765 54.840 0.100 0.000 0.749 42 L CB -0.851 41.115 42.059 -0.155 0.000 0.893 42 L HN 0.303 nan 8.230 nan 0.000 0.432 43 A N -1.313 121.567 122.820 0.100 0.000 2.119 43 A HA -0.121 4.200 4.320 0.002 0.000 0.217 43 A C 1.791 179.383 177.584 0.013 0.000 1.153 43 A CA 1.395 53.458 52.037 0.043 0.000 0.692 43 A CB -0.591 18.416 19.000 0.012 0.000 0.799 43 A HN 0.565 nan 8.150 nan 0.000 0.458 44 D N -0.228 120.187 120.400 0.025 0.000 2.213 44 D HA -0.071 4.570 4.640 0.002 0.000 0.205 44 D C 2.000 178.313 176.300 0.022 0.000 0.961 44 D CA 1.736 55.746 54.000 0.016 0.000 0.853 44 D CB -0.244 40.568 40.800 0.020 0.000 0.967 44 D HN 0.500 nan 8.370 nan 0.000 0.496 45 V N -2.232 117.705 119.914 0.038 0.000 3.590 45 V HA 0.569 4.690 4.120 0.002 0.000 0.265 45 V C 0.754 176.855 176.094 0.012 0.000 1.239 45 V CA 0.493 62.815 62.300 0.037 0.000 1.117 45 V CB 0.009 31.878 31.823 0.077 0.000 0.818 45 V HN 0.078 nan 8.190 nan 0.000 0.451 46 A N 0.783 123.599 122.820 -0.007 0.000 3.124 46 A HA 0.704 5.025 4.320 0.002 0.000 0.295 46 A C -3.084 174.477 177.584 -0.039 0.000 1.199 46 A CA -0.939 51.077 52.037 -0.034 0.000 0.845 46 A CB 0.217 19.177 19.000 -0.066 0.000 1.381 46 A HN 0.336 nan 8.150 nan 0.000 0.537 47 P HA 0.344 nan 4.420 nan 0.000 0.266 47 P C 1.278 178.546 177.300 -0.053 0.000 1.195 47 P CA 2.011 65.090 63.100 -0.035 0.000 0.768 47 P CB 0.895 32.577 31.700 -0.031 0.000 0.838 48 G N 0.666 109.430 108.800 -0.060 0.000 2.189 48 G HA2 -0.231 3.730 3.960 0.002 0.000 0.267 48 G HA3 -0.231 3.730 3.960 0.002 0.000 0.267 48 G C 0.230 175.059 174.900 -0.118 0.000 0.975 48 G CA 0.179 45.228 45.100 -0.084 0.000 0.644 48 G HN 0.490 nan 8.290 nan 0.000 0.537 49 K N 0.483 120.817 120.400 -0.110 0.000 2.087 49 K HA 0.804 5.125 4.320 0.002 0.000 0.255 49 K C -0.018 176.477 176.600 -0.175 0.000 0.988 49 K CA -0.368 55.812 56.287 -0.178 0.000 0.915 49 K CB 1.609 34.013 32.500 -0.161 0.000 1.043 49 K HN 0.137 nan 8.250 nan 0.000 0.457 50 S N 0.915 116.417 115.700 -0.331 0.000 2.549 50 S HA 0.483 4.954 4.470 0.002 0.000 0.280 50 S C -0.353 174.093 174.600 -0.257 0.000 1.109 50 S CA -0.798 57.205 58.200 -0.329 0.000 0.905 50 S CB 1.223 64.173 63.200 -0.417 0.000 1.081 50 S HN 0.296 nan 8.310 nan 0.000 0.477 51 I N 2.581 122.994 120.570 -0.262 0.000 2.556 51 I HA 0.506 4.677 4.170 0.002 0.000 0.284 51 I C 0.951 177.168 176.117 0.167 0.000 1.114 51 I CA 0.689 61.899 61.300 -0.151 0.000 1.418 51 I CB -0.088 37.746 38.000 -0.276 0.000 1.394 51 I HN 0.827 nan 8.210 nan 0.000 0.552 52 G N 2.677 111.605 108.800 0.213 0.000 2.442 52 G HA2 0.498 4.459 3.960 0.002 0.000 0.296 52 G HA3 0.498 4.459 3.960 0.002 0.000 0.296 52 G C -0.042 174.942 174.900 0.141 0.000 1.564 52 G CA 0.139 45.350 45.100 0.184 0.000 0.828 52 G HN 0.967 nan 8.290 nan 0.000 0.571 53 G N -0.045 108.838 108.800 0.138 0.000 2.201 53 G HA2 -0.194 3.767 3.960 0.002 0.000 0.212 53 G HA3 -0.194 3.767 3.960 0.002 0.000 0.212 53 G C 0.010 174.982 174.900 0.120 0.000 0.994 53 G CA 0.372 45.576 45.100 0.173 0.000 0.644 53 G HN 0.830 nan 8.290 nan 0.000 0.508 54 D N 1.050 121.515 120.400 0.108 0.000 2.382 54 D HA 0.296 4.937 4.640 0.002 0.000 0.240 54 D C 1.281 177.629 176.300 0.079 0.000 1.146 54 D CA -0.060 53.996 54.000 0.094 0.000 0.897 54 D CB 0.837 41.706 40.800 0.115 0.000 1.197 54 D HN 0.109 nan 8.370 nan 0.000 0.432 55 I N 1.316 121.923 120.570 0.060 0.000 2.692 55 I HA -0.057 4.115 4.170 0.002 0.000 0.284 55 I C 0.265 176.453 176.117 0.118 0.000 1.159 55 I CA 0.213 61.544 61.300 0.052 0.000 1.423 55 I CB -0.072 37.936 38.000 0.014 0.000 1.380 55 I HN 0.220 nan 8.210 nan 0.000 0.580 56 F N 4.971 124.911 119.950 -0.017 0.000 2.375 56 F HA 0.280 4.808 4.527 0.002 0.000 0.361 56 F C 0.963 176.743 175.800 -0.033 0.000 1.117 56 F CA -0.338 57.648 58.000 -0.022 0.000 1.037 56 F CB 1.258 40.256 39.000 -0.003 0.000 1.192 56 F HN 0.395 nan 8.300 nan 0.000 0.452 57 S N 3.812 119.106 115.700 -0.677 0.000 2.593 57 S HA -0.062 4.409 4.470 0.002 0.000 0.217 57 S C 0.504 174.702 174.600 -0.671 0.000 0.966 57 S CA 0.314 58.207 58.200 -0.511 0.000 0.914 57 S CB -0.780 62.221 63.200 -0.331 0.000 0.776 57 S HN 0.771 nan 8.310 nan 0.000 0.523 58 N N 1.894 119.797 118.700 -1.328 0.000 2.688 58 N HA -0.211 4.530 4.740 0.002 0.000 0.258 58 N C 0.572 175.807 175.510 -0.458 0.000 1.016 58 N CA 0.295 52.852 53.050 -0.822 0.000 0.747 58 N CB -0.951 37.242 38.487 -0.490 0.000 0.895 58 N HN 0.456 nan 8.380 nan 0.000 0.543 59 R N 0.146 120.369 120.500 -0.461 0.000 2.120 59 R HA -0.060 4.282 4.340 0.002 0.000 0.234 59 R C 0.981 177.178 176.300 -0.172 0.000 1.123 59 R CA 1.333 57.269 56.100 -0.274 0.000 0.975 59 R CB -0.004 30.139 30.300 -0.261 0.000 0.866 59 R HN 0.423 nan 8.270 nan 0.000 0.446 60 E N -0.367 119.753 120.200 -0.133 0.000 2.489 60 E HA 0.046 4.397 4.350 0.002 0.000 0.193 60 E C 0.943 177.499 176.600 -0.074 0.000 1.057 60 E CA 0.603 56.965 56.400 -0.063 0.000 0.866 60 E CB 0.628 30.334 29.700 0.010 0.000 0.916 60 E HN 0.500 nan 8.360 nan 0.000 0.500 61 G N 2.517 111.242 108.800 -0.126 0.000 2.225 61 G HA2 -0.361 3.600 3.960 0.002 0.000 0.267 61 G HA3 -0.361 3.600 3.960 0.002 0.000 0.267 61 G C 0.938 175.753 174.900 -0.143 0.000 1.024 61 G CA 0.921 45.942 45.100 -0.133 0.000 0.784 61 G HN 0.289 nan 8.290 nan 0.000 0.507 62 K N -1.007 119.293 120.400 -0.166 0.000 2.217 62 K HA 0.165 4.486 4.320 0.002 0.000 0.202 62 K C 1.371 177.732 176.600 -0.399 0.000 1.051 62 K CA 0.497 56.685 56.287 -0.166 0.000 0.952 62 K CB 0.113 32.643 32.500 0.051 0.000 0.736 62 K HN 0.473 nan 8.250 nan 0.000 0.453 63 L N 2.863 123.687 121.223 -0.664 0.000 2.379 63 L HA 0.237 4.578 4.340 0.002 0.000 0.269 63 L C -2.121 174.516 176.870 -0.388 0.000 1.084 63 L CA -2.394 51.908 54.840 -0.897 0.000 0.802 63 L CB 0.387 41.422 42.059 -1.707 0.000 1.175 63 L HN -0.068 nan 8.230 nan 0.000 0.448 64 P HA 0.100 nan 4.420 nan 0.000 0.271 64 P C -0.366 177.066 177.300 0.221 0.000 1.220 64 P CA -0.075 63.070 63.100 0.075 0.000 0.768 64 P CB 0.943 32.733 31.700 0.149 0.000 0.848 65 G N 2.060 110.937 108.800 0.129 0.000 2.509 65 G HA2 0.649 4.610 3.960 0.002 0.000 0.328 65 G HA3 0.649 4.610 3.960 0.002 0.000 0.328 65 G C -1.125 173.818 174.900 0.072 0.000 1.194 65 G CA -0.560 44.624 45.100 0.140 0.000 0.967 65 G HN 0.613 nan 8.290 nan 0.000 0.488 66 K N -0.495 119.923 120.400 0.031 0.000 2.598 66 K HA 0.357 4.678 4.320 0.002 0.000 0.271 66 K C -0.882 175.700 176.600 -0.030 0.000 0.947 66 K CA -0.605 55.678 56.287 -0.006 0.000 0.854 66 K CB 1.910 34.397 32.500 -0.021 0.000 1.401 66 K HN 0.619 nan 8.250 nan 0.000 0.415 67 S N 1.135 116.817 115.700 -0.029 0.000 2.516 67 S HA 0.393 4.864 4.470 0.002 0.000 0.282 67 S C 1.006 175.573 174.600 -0.055 0.000 1.286 67 S CA 1.804 59.982 58.200 -0.036 0.000 1.066 67 S CB -0.050 63.134 63.200 -0.026 0.000 0.884 67 S HN 0.971 nan 8.310 nan 0.000 0.491 68 G N 4.190 112.950 108.800 -0.067 0.000 2.217 68 G HA2 -0.245 3.716 3.960 0.002 0.000 0.246 68 G HA3 -0.245 3.716 3.960 0.002 0.000 0.246 68 G C 0.184 175.001 174.900 -0.138 0.000 0.990 68 G CA 0.218 45.266 45.100 -0.087 0.000 0.627 68 G HN 0.846 nan 8.290 nan 0.000 0.522 69 R N 1.798 122.201 120.500 -0.162 0.000 2.234 69 R HA 0.526 4.867 4.340 0.002 0.000 0.324 69 R C 0.259 176.385 176.300 -0.289 0.000 1.054 69 R CA 0.650 56.583 56.100 -0.277 0.000 0.912 69 R CB 0.331 30.454 30.300 -0.295 0.000 1.030 69 R HN 0.353 nan 8.270 nan 0.000 0.455 70 T N 0.673 115.006 114.554 -0.369 0.000 2.912 70 T HA 0.508 4.859 4.350 0.002 0.000 0.288 70 T C -0.728 173.709 174.700 -0.437 0.000 1.030 70 T CA -0.796 61.143 62.100 -0.269 0.000 1.020 70 T CB 1.148 69.919 68.868 -0.162 0.000 1.056 70 T HN 0.544 nan 8.240 nan 0.000 0.480 71 W N 0.479 121.691 121.300 -0.147 0.000 2.706 71 W HA 0.753 5.414 4.660 0.002 0.000 0.346 71 W C 0.506 176.915 176.519 -0.184 0.000 1.071 71 W CA -0.975 56.277 57.345 -0.155 0.000 1.206 71 W CB 1.830 31.304 29.460 0.022 0.000 1.413 71 W HN 0.568 nan 8.180 nan 0.000 0.542 72 R N 1.012 121.436 120.500 -0.127 0.000 2.836 72 R HA 0.515 4.856 4.340 0.002 0.000 0.269 72 R C -0.972 175.148 176.300 -0.300 0.000 1.010 72 R CA -1.174 54.739 56.100 -0.312 0.000 0.930 72 R CB 2.791 32.689 30.300 -0.671 0.000 1.218 72 R HN 0.646 nan 8.270 nan 0.000 0.473 73 E N 0.265 120.432 120.200 -0.055 0.000 2.416 73 E HA 0.823 5.174 4.350 0.002 0.000 0.273 73 E C -1.673 175.022 176.600 0.158 0.000 0.935 73 E CA -1.260 55.180 56.400 0.065 0.000 0.784 73 E CB 2.293 32.051 29.700 0.097 0.000 1.301 73 E HN 0.567 nan 8.360 nan 0.000 0.454 74 A N 1.443 124.351 122.820 0.147 0.000 2.549 74 A HA 0.503 4.824 4.320 0.002 0.000 0.297 74 A C -1.580 176.073 177.584 0.116 0.000 1.061 74 A CA -0.926 51.150 52.037 0.064 0.000 0.690 74 A CB 1.497 20.334 19.000 -0.273 0.000 1.287 74 A HN 0.611 nan 8.150 nan 0.000 0.402 75 D N 1.037 121.550 120.400 0.188 0.000 2.382 75 D HA 0.482 5.124 4.640 0.002 0.000 0.245 75 D C -0.054 176.342 176.300 0.160 0.000 1.120 75 D CA 0.518 54.609 54.000 0.153 0.000 0.890 75 D CB 0.682 41.539 40.800 0.095 0.000 1.201 75 D HN 0.297 nan 8.370 nan 0.000 0.433 76 I N 2.191 122.772 120.570 0.019 0.000 2.646 76 I HA 0.192 4.363 4.170 0.002 0.000 0.299 76 I C 0.362 176.406 176.117 -0.122 0.000 1.036 76 I CA -0.600 60.604 61.300 -0.160 0.000 1.074 76 I CB 1.626 39.252 38.000 -0.624 0.000 1.258 76 I HN 0.371 nan 8.210 nan 0.000 0.430 77 N N 2.460 121.082 118.700 -0.129 0.000 2.741 77 N HA -0.293 4.448 4.740 0.002 0.000 0.251 77 N C -0.551 174.961 175.510 0.004 0.000 1.112 77 N CA 0.789 53.793 53.050 -0.076 0.000 0.750 77 N CB -1.726 36.710 38.487 -0.084 0.000 1.119 77 N HN 0.633 nan 8.380 nan 0.000 0.561 78 Y N 1.020 121.275 120.300 -0.074 0.000 2.304 78 Y HA 0.432 4.983 4.550 0.002 0.000 0.328 78 Y C 1.814 177.666 175.900 -0.080 0.000 1.123 78 Y CA 0.889 58.953 58.100 -0.059 0.000 1.218 78 Y CB 0.918 39.347 38.460 -0.051 0.000 1.207 78 Y HN 0.170 nan 8.280 nan 0.000 0.495 79 T N -0.473 113.590 114.554 -0.819 0.000 3.174 79 T HA 0.351 4.702 4.350 0.002 0.000 0.252 79 T C 0.101 174.289 174.700 -0.853 0.000 0.984 79 T CA 0.488 62.232 62.100 -0.593 0.000 1.113 79 T CB -0.364 68.314 68.868 -0.316 0.000 1.088 79 T HN 0.726 nan 8.240 nan 0.000 0.442 80 S N -0.744 114.334 115.700 -1.037 0.000 2.615 80 S HA 0.664 5.135 4.470 0.002 0.000 0.268 80 S C 0.218 174.612 174.600 -0.343 0.000 1.146 80 S CA -0.011 57.829 58.200 -0.599 0.000 0.818 80 S CB 1.109 64.158 63.200 -0.252 0.000 1.111 80 S HN 1.846 nan 8.310 nan 0.000 0.465 81 G N 0.383 109.144 108.800 -0.066 0.000 2.568 81 G HA2 0.023 3.984 3.960 0.002 0.000 0.222 81 G HA3 0.023 3.984 3.960 0.002 0.000 0.222 81 G C -0.671 174.237 174.900 0.013 0.000 1.321 81 G CA -0.346 44.694 45.100 -0.100 0.000 0.893 81 G HN 1.193 nan 8.290 nan 0.000 0.569 82 F N 1.637 121.719 119.950 0.220 0.000 2.444 82 F HA 0.516 5.044 4.527 0.002 0.000 0.331 82 F C 1.847 177.830 175.800 0.304 0.000 1.167 82 F CA -0.048 58.092 58.000 0.233 0.000 1.262 82 F CB 0.462 39.541 39.000 0.132 0.000 1.196 82 F HN 0.438 nan 8.300 nan 0.000 0.583 83 R N 1.554 122.312 120.500 0.430 0.000 2.643 83 R HA 0.085 4.427 4.340 0.002 0.000 0.270 83 R C 0.028 176.469 176.300 0.235 0.000 1.061 83 R CA -0.442 55.830 56.100 0.286 0.000 1.107 83 R CB 0.155 30.574 30.300 0.197 0.000 0.999 83 R HN 0.706 nan 8.270 nan 0.000 0.460 84 N N -0.683 118.138 118.700 0.201 0.000 2.566 84 N HA 0.036 4.777 4.740 0.002 0.000 0.299 84 N C 0.103 175.645 175.510 0.053 0.000 1.277 84 N CA -0.706 52.413 53.050 0.115 0.000 0.965 84 N CB 0.484 39.046 38.487 0.125 0.000 1.142 84 N HN 0.446 nan 8.380 nan 0.000 0.596 85 S N -2.867 112.848 115.700 0.026 0.000 2.572 85 S HA 0.215 4.686 4.470 0.002 0.000 0.228 85 S C -0.792 173.834 174.600 0.043 0.000 0.963 85 S CA -0.633 57.580 58.200 0.023 0.000 0.939 85 S CB -0.560 62.636 63.200 -0.006 0.000 0.804 85 S HN 0.487 nan 8.310 nan 0.000 0.480 86 D N 2.559 122.999 120.400 0.066 0.000 2.193 86 D HA 0.507 5.148 4.640 0.002 0.000 0.244 86 D C 0.035 176.378 176.300 0.072 0.000 1.064 86 D CA -0.259 53.809 54.000 0.114 0.000 0.845 86 D CB 1.051 41.914 40.800 0.104 0.000 1.148 86 D HN 0.156 nan 8.370 nan 0.000 0.464 87 R N 1.421 121.996 120.500 0.124 0.000 2.698 87 R HA 0.548 4.889 4.340 0.002 0.000 0.275 87 R C -0.692 175.789 176.300 0.303 0.000 1.001 87 R CA -0.845 55.320 56.100 0.108 0.000 0.896 87 R CB 2.223 32.474 30.300 -0.082 0.000 1.218 87 R HN 0.451 nan 8.270 nan 0.000 0.462 88 I N 2.556 123.284 120.570 0.262 0.000 2.377 88 I HA 0.350 4.521 4.170 0.002 0.000 0.293 88 I C -1.068 175.207 176.117 0.264 0.000 0.987 88 I CA -0.933 60.568 61.300 0.334 0.000 1.185 88 I CB 0.970 39.165 38.000 0.325 0.000 1.341 88 I HN 0.230 nan 8.210 nan 0.000 0.455 89 L N 8.666 130.055 121.223 0.276 0.000 2.333 89 L HA 0.467 4.808 4.340 0.002 0.000 0.280 89 L C -1.008 176.172 176.870 0.516 0.000 1.004 89 L CA -0.699 54.255 54.840 0.191 0.000 0.820 89 L CB 0.956 42.924 42.059 -0.151 0.000 1.247 89 L HN 0.568 nan 8.230 nan 0.000 0.416 90 Y N 0.130 120.674 120.300 0.407 0.000 2.457 90 Y HA 0.732 5.283 4.550 0.002 0.000 0.343 90 Y C 0.056 175.949 175.900 -0.011 0.000 0.994 90 Y CA -1.308 56.968 58.100 0.294 0.000 1.031 90 Y CB 1.378 39.961 38.460 0.203 0.000 1.246 90 Y HN 0.583 nan 8.280 nan 0.000 0.449 91 S N 0.753 116.203 115.700 -0.416 0.000 2.672 91 S HA 0.298 4.769 4.470 0.002 0.000 0.276 91 S C 0.964 175.036 174.600 -0.879 0.000 1.207 91 S CA -0.108 57.463 58.200 -1.049 0.000 1.002 91 S CB 1.242 63.505 63.200 -1.562 0.000 0.998 91 S HN 1.136 nan 8.310 nan 0.000 0.542 92 S N -0.029 115.157 115.700 -0.857 0.000 2.474 92 S HA -0.110 4.361 4.470 0.002 0.000 0.235 92 S C 0.638 174.651 174.600 -0.978 0.000 0.997 92 S CA 0.890 58.590 58.200 -0.833 0.000 0.949 92 S CB -0.755 62.139 63.200 -0.510 0.000 0.766 92 S HN 0.882 nan 8.310 nan 0.000 0.517 93 D N -0.924 119.009 120.400 -0.779 0.000 2.463 93 D HA 0.100 4.741 4.640 0.002 0.000 0.224 93 D C -0.393 175.712 176.300 -0.325 0.000 1.174 93 D CA -0.779 52.926 54.000 -0.491 0.000 0.829 93 D CB -1.408 39.249 40.800 -0.238 0.000 0.993 93 D HN 0.600 nan 8.370 nan 0.000 0.497 94 W N 0.455 121.666 121.300 -0.148 0.000 4.706 94 W HA -0.229 4.431 4.660 0.002 0.000 0.366 94 W C -0.519 176.008 176.519 0.012 0.000 1.382 94 W CA -0.421 56.887 57.345 -0.062 0.000 0.832 94 W CB -2.382 27.015 29.460 -0.104 0.000 2.504 94 W HN 0.059 nan 8.180 nan 0.000 1.403 95 L N 1.181 122.454 121.223 0.083 0.000 2.371 95 L HA 0.593 4.935 4.340 0.002 0.000 0.272 95 L C 0.780 177.880 176.870 0.383 0.000 1.124 95 L CA -0.622 54.351 54.840 0.221 0.000 0.816 95 L CB 0.444 42.700 42.059 0.329 0.000 1.129 95 L HN -0.047 nan 8.230 nan 0.000 0.448 96 I N 2.223 123.004 120.570 0.353 0.000 2.499 96 I HA 0.406 4.578 4.170 0.002 0.000 0.288 96 I C -1.002 175.279 176.117 0.273 0.000 1.048 96 I CA -0.443 61.095 61.300 0.397 0.000 1.062 96 I CB 1.809 39.986 38.000 0.293 0.000 1.238 96 I HN 0.363 nan 8.210 nan 0.000 0.426 97 Y N 4.348 124.792 120.300 0.240 0.000 2.633 97 Y HA 0.636 5.187 4.550 0.001 0.000 0.339 97 Y C -0.385 175.596 175.900 0.136 0.000 1.045 97 Y CA -0.878 57.304 58.100 0.137 0.000 1.098 97 Y CB 2.158 40.646 38.460 0.046 0.000 1.296 97 Y HN 0.426 nan 8.280 nan 0.000 0.494 98 K N -0.716 119.826 120.400 0.236 0.000 2.482 98 K HA 0.809 5.131 4.320 0.002 0.000 0.257 98 K C -1.452 175.183 176.600 0.058 0.000 0.969 98 K CA -0.985 55.350 56.287 0.080 0.000 0.842 98 K CB 2.442 34.661 32.500 -0.469 0.000 1.359 98 K HN 0.517 nan 8.250 nan 0.000 0.441 99 T N -0.012 114.540 114.554 -0.002 0.000 2.916 99 T HA 0.342 4.693 4.350 0.002 0.000 0.298 99 T C -0.130 174.522 174.700 -0.080 0.000 1.031 99 T CA -0.360 61.623 62.100 -0.195 0.000 0.993 99 T CB 1.460 70.042 68.868 -0.476 0.000 1.045 99 T HN 0.787 nan 8.240 nan 0.000 0.454 100 T N -0.263 114.233 114.554 -0.098 0.000 3.043 100 T HA 0.235 4.586 4.350 0.002 0.000 0.272 100 T C 0.219 174.906 174.700 -0.021 0.000 0.990 100 T CA -0.023 62.089 62.100 0.019 0.000 0.897 100 T CB -0.019 68.873 68.868 0.040 0.000 1.111 100 T HN 0.616 nan 8.240 nan 0.000 0.529 101 D N 0.301 120.646 120.400 -0.092 0.000 2.788 101 D HA 0.105 4.746 4.640 0.002 0.000 0.289 101 D C 0.185 176.489 176.300 0.006 0.000 1.340 101 D CA -0.716 53.257 54.000 -0.045 0.000 0.831 101 D CB -1.310 39.452 40.800 -0.065 0.000 1.103 101 D HN 0.515 nan 8.370 nan 0.000 0.476 102 H N 0.879 119.838 119.070 -0.185 0.000 2.748 102 H HA -0.281 4.276 4.556 0.002 0.000 0.322 102 H C -0.550 174.811 175.328 0.055 0.000 1.208 102 H CA 0.758 56.724 56.048 -0.136 0.000 1.151 102 H CB -1.295 28.492 29.762 0.041 0.000 1.505 102 H HN 0.419 nan 8.280 nan 0.000 0.429 103 Y N -2.479 117.704 120.300 -0.195 0.000 4.409 103 Y HA -0.382 4.169 4.550 0.002 0.000 0.228 103 Y C 1.644 177.323 175.900 -0.368 0.000 1.108 103 Y CA 1.335 59.231 58.100 -0.339 0.000 1.955 103 Y CB -2.127 36.343 38.460 0.017 0.000 1.615 103 Y HN 0.535 nan 8.280 nan 0.000 0.665 104 Q N 0.076 119.757 119.800 -0.197 0.000 2.096 104 Q HA 0.006 4.347 4.340 0.002 0.000 0.197 104 Q C 1.110 176.980 176.000 -0.216 0.000 0.964 104 Q CA 1.548 57.281 55.803 -0.116 0.000 0.838 104 Q CB 0.338 29.044 28.738 -0.054 0.000 0.906 104 Q HN 0.614 nan 8.270 nan 0.000 0.444 105 T N -2.293 112.014 114.554 -0.413 0.000 2.906 105 T HA 0.634 4.985 4.350 0.002 0.000 0.295 105 T C -0.872 173.411 174.700 -0.695 0.000 1.061 105 T CA -0.817 61.065 62.100 -0.364 0.000 1.000 105 T CB 1.318 70.104 68.868 -0.137 0.000 1.103 105 T HN -0.067 nan 8.240 nan 0.000 0.486 106 F N 0.155 120.115 119.950 0.016 0.000 2.561 106 F HA 0.702 5.230 4.527 0.001 0.000 0.321 106 F C 0.455 176.322 175.800 0.111 0.000 1.065 106 F CA -0.736 57.295 58.000 0.053 0.000 0.934 106 F CB 2.815 41.835 39.000 0.033 0.000 1.215 106 F HN 0.628 nan 8.300 nan 0.000 0.471 107 T N 1.418 116.136 114.554 0.274 0.000 2.848 107 T HA 0.269 4.620 4.350 0.002 0.000 0.285 107 T C -0.767 173.894 174.700 -0.065 0.000 0.995 107 T CA -0.960 61.200 62.100 0.100 0.000 0.970 107 T CB 1.564 70.406 68.868 -0.043 0.000 0.976 107 T HN 0.491 nan 8.240 nan 0.000 0.441 108 K N 3.348 123.542 120.400 -0.344 0.000 2.339 108 K HA 0.317 4.638 4.320 0.002 0.000 0.286 108 K C 0.796 177.198 176.600 -0.329 0.000 1.050 108 K CA -0.229 55.580 56.287 -0.796 0.000 0.956 108 K CB 0.182 32.223 32.500 -0.766 0.000 0.990 108 K HN 0.730 nan 8.250 nan 0.000 0.475 109 I N 0.269 120.684 120.570 -0.259 0.000 4.403 109 I HA 0.293 4.464 4.170 0.002 0.000 0.331 109 I C 0.028 176.120 176.117 -0.043 0.000 1.327 109 I CA -0.689 60.549 61.300 -0.103 0.000 1.175 109 I CB 0.378 38.343 38.000 -0.057 0.000 1.165 109 I HN 0.325 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.478 120.500 -0.037 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.114 56.100 0.024 0.000 0.921 110 R CB 0.000 30.350 30.300 0.083 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535