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 1yqh_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXSQQVTX SFSVVPQAKT KDVYSVVDKA IEVVQQSGVR YEVGAXETTL DATA SEQUENCE EGELDVLLDV VKRAQQACVD AGAEEVITSI KIHYRPSTGV TIDEKVWKYR DATA SEQUENCE DEYA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.616 174.600 0.027 0.000 1.055 -2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 -2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 -1 N N 0.404 119.120 118.700 0.026 0.000 3.102 -1 N HA 0.812 5.553 4.740 0.003 0.000 0.299 -1 N C -0.138 175.383 175.510 0.019 0.000 1.482 -1 N CA -0.447 52.615 53.050 0.019 0.000 0.785 -1 N CB 0.541 39.037 38.487 0.015 0.000 1.680 -1 N HN 1.152 nan 8.380 nan 0.000 0.594 3 Q N 1.601 121.400 119.800 -0.002 0.000 2.392 3 Q HA 0.183 4.525 4.340 0.003 0.000 0.262 3 Q C -0.032 175.968 176.000 0.000 0.000 1.003 3 Q CA -0.063 55.731 55.803 -0.015 0.000 0.888 3 Q CB 0.323 29.033 28.738 -0.047 0.000 1.260 3 Q HN 0.501 nan 8.270 nan 0.000 0.435 4 Q N 0.975 120.774 119.800 -0.001 0.000 2.392 4 Q HA 0.211 4.553 4.340 0.003 0.000 0.262 4 Q C 0.132 176.147 176.000 0.024 0.000 1.003 4 Q CA -0.063 55.751 55.803 0.017 0.000 0.888 4 Q CB 0.684 29.429 28.738 0.012 0.000 1.260 4 Q HN 0.494 nan 8.270 nan 0.000 0.435 5 V N -0.879 119.074 119.914 0.064 0.000 2.975 5 V HA 0.775 4.897 4.120 0.003 0.000 0.318 5 V C 0.083 176.226 176.094 0.081 0.000 1.077 5 V CA -0.598 61.759 62.300 0.094 0.000 1.000 5 V CB 1.961 33.889 31.823 0.175 0.000 1.066 5 V HN 0.723 nan 8.190 nan 0.000 0.452 9 F N -0.488 119.483 119.950 0.036 0.000 2.686 9 F HA 0.919 5.448 4.527 0.003 0.000 0.311 9 F C -0.945 174.868 175.800 0.022 0.000 1.128 9 F CA -0.242 57.773 58.000 0.024 0.000 0.946 9 F CB 1.323 40.334 39.000 0.018 0.000 1.336 9 F HN 1.175 nan 8.300 nan 0.000 0.457 10 S N 1.086 116.711 115.700 -0.125 0.000 2.588 10 S HA 0.842 5.313 4.470 0.003 0.000 0.275 10 S C -1.273 173.332 174.600 0.008 0.000 1.130 10 S CA -0.352 57.698 58.200 -0.250 0.000 0.855 10 S CB 1.386 64.504 63.200 -0.136 0.000 1.116 10 S HN 1.746 nan 8.310 nan 0.000 0.472 11 V N -0.850 119.058 119.914 -0.010 0.000 2.540 11 V HA 0.892 5.013 4.120 0.003 0.000 0.302 11 V C -0.882 175.231 176.094 0.032 0.000 1.035 11 V CA -0.770 61.572 62.300 0.070 0.000 0.873 11 V CB 1.209 33.108 31.823 0.127 0.000 0.992 11 V HN 0.810 nan 8.190 nan 0.000 0.428 12 V N 6.585 126.519 119.914 0.033 0.000 2.325 12 V HA 0.501 4.623 4.120 0.003 0.000 0.280 12 V C -2.199 173.907 176.094 0.020 0.000 1.016 12 V CA -1.205 61.108 62.300 0.021 0.000 0.818 12 V CB 1.474 33.305 31.823 0.013 0.000 1.019 12 V HN 0.890 nan 8.190 nan 0.000 0.434 13 P HA 0.425 nan 4.420 nan 0.000 0.285 13 P C -1.268 176.033 177.300 0.003 0.000 1.269 13 P CA -0.687 62.422 63.100 0.015 0.000 0.844 13 P CB 1.422 33.134 31.700 0.020 0.000 1.094 14 Q N 0.462 120.264 119.800 0.002 0.000 2.333 14 Q HA 0.662 5.004 4.340 0.003 0.000 0.265 14 Q C -0.763 175.235 176.000 -0.003 0.000 0.989 14 Q CA -0.519 55.281 55.803 -0.004 0.000 0.842 14 Q CB 2.266 31.002 28.738 -0.004 0.000 1.262 14 Q HN 0.535 nan 8.270 nan 0.000 0.451 15 A N 2.607 125.422 122.820 -0.008 0.000 2.353 15 A HA 0.391 4.713 4.320 0.003 0.000 0.299 15 A C 0.382 177.960 177.584 -0.009 0.000 1.089 15 A CA -0.590 51.443 52.037 -0.006 0.000 0.736 15 A CB 0.918 19.916 19.000 -0.003 0.000 1.195 15 A HN 0.652 nan 8.150 nan 0.000 0.447 16 K N 0.671 121.067 120.400 -0.007 0.000 2.148 16 K HA -0.072 4.249 4.320 0.003 0.000 0.204 16 K C 1.065 177.660 176.600 -0.008 0.000 1.050 16 K CA 1.892 58.175 56.287 -0.008 0.000 0.942 16 K CB 0.089 32.586 32.500 -0.005 0.000 0.724 16 K HN 0.814 nan 8.250 nan 0.000 0.446 17 T N -1.902 112.649 114.554 -0.006 0.000 3.231 17 T HA 0.252 4.604 4.350 0.003 0.000 0.292 17 T C -0.191 174.506 174.700 -0.004 0.000 1.001 17 T CA -0.714 61.383 62.100 -0.005 0.000 0.920 17 T CB 0.365 69.231 68.868 -0.002 0.000 1.140 17 T HN -0.221 nan 8.240 nan 0.000 0.525 18 K N 1.454 121.851 120.400 -0.006 0.000 2.426 18 K HA 0.454 4.775 4.320 0.003 0.000 0.251 18 K C -1.135 175.456 176.600 -0.015 0.000 0.941 18 K CA -0.614 55.671 56.287 -0.004 0.000 0.808 18 K CB 1.857 34.360 32.500 0.004 0.000 1.265 18 K HN 0.161 nan 8.250 nan 0.000 0.432 19 D N 1.311 121.702 120.400 -0.014 0.000 2.382 19 D HA -0.001 4.640 4.640 0.003 0.000 0.245 19 D C 1.443 177.720 176.300 -0.039 0.000 1.120 19 D CA -0.030 53.945 54.000 -0.041 0.000 0.890 19 D CB 1.543 42.326 40.800 -0.028 0.000 1.201 19 D HN 0.052 nan 8.370 nan 0.000 0.433 20 V N 2.808 122.661 119.914 -0.101 0.000 2.282 20 V HA -0.310 3.812 4.120 0.003 0.000 0.249 20 V C 1.963 178.082 176.094 0.041 0.000 1.057 20 V CA 1.630 63.887 62.300 -0.071 0.000 1.032 20 V CB -0.764 30.969 31.823 -0.150 0.000 0.645 20 V HN 0.665 nan 8.190 nan 0.000 0.447 21 Y N 0.212 120.509 120.300 -0.004 0.000 2.274 21 Y HA -0.227 4.325 4.550 0.003 0.000 0.290 21 Y C 2.822 178.721 175.900 -0.002 0.000 1.145 21 Y CA 0.864 58.962 58.100 -0.005 0.000 1.203 21 Y CB -0.201 38.257 38.460 -0.004 0.000 0.984 21 Y HN 0.255 nan 8.280 nan 0.000 0.533 22 S N -0.299 115.491 115.700 0.149 0.000 2.382 22 S HA -0.156 4.316 4.470 0.003 0.000 0.228 22 S C 2.059 176.697 174.600 0.064 0.000 1.027 22 S CA 1.276 59.528 58.200 0.086 0.000 0.991 22 S CB -0.493 62.740 63.200 0.055 0.000 0.823 22 S HN 0.186 nan 8.310 nan 0.000 0.469 23 V N 1.346 121.296 119.914 0.060 0.000 2.323 23 V HA -0.080 4.042 4.120 0.003 0.000 0.244 23 V C 2.315 178.442 176.094 0.055 0.000 1.041 23 V CA 1.166 63.493 62.300 0.046 0.000 1.025 23 V CB -0.703 31.140 31.823 0.035 0.000 0.656 23 V HN 0.328 nan 8.190 nan 0.000 0.451 24 V N 0.221 120.179 119.914 0.075 0.000 2.392 24 V HA -0.279 3.842 4.120 0.003 0.000 0.249 24 V C 2.329 178.450 176.094 0.046 0.000 1.059 24 V CA 2.080 64.420 62.300 0.067 0.000 1.051 24 V CB -0.779 31.100 31.823 0.093 0.000 0.658 24 V HN 0.536 nan 8.190 nan 0.000 0.455 25 D N 0.237 120.665 120.400 0.048 0.000 2.133 25 D HA -0.188 4.454 4.640 0.003 0.000 0.192 25 D C 2.241 178.553 176.300 0.020 0.000 1.001 25 D CA 1.300 55.315 54.000 0.024 0.000 0.844 25 D CB -0.183 40.634 40.800 0.030 0.000 0.944 25 D HN 0.308 nan 8.370 nan 0.000 0.447 26 K N 0.406 120.823 120.400 0.028 0.000 2.148 26 K HA 0.040 4.362 4.320 0.003 0.000 0.204 26 K C 1.992 178.609 176.600 0.029 0.000 1.050 26 K CA 0.782 57.083 56.287 0.024 0.000 0.942 26 K CB -0.436 32.078 32.500 0.024 0.000 0.724 26 K HN 0.106 nan 8.250 nan 0.000 0.446 27 A N 1.664 124.512 122.820 0.047 0.000 1.873 27 A HA -0.110 4.211 4.320 0.003 0.000 0.215 27 A C 2.095 179.727 177.584 0.080 0.000 1.186 27 A CA 1.075 53.162 52.037 0.083 0.000 0.616 27 A CB -0.353 18.723 19.000 0.126 0.000 0.823 27 A HN 0.095 nan 8.150 nan 0.000 0.442 28 I N 0.153 120.743 120.570 0.033 0.000 2.394 28 I HA -0.199 3.973 4.170 0.003 0.000 0.251 28 I C 2.327 178.408 176.117 -0.059 0.000 1.136 28 I CA 1.629 62.917 61.300 -0.020 0.000 1.425 28 I CB -1.427 36.547 38.000 -0.045 0.000 1.079 28 I HN 0.573 nan 8.210 nan 0.000 0.425 29 E N 1.100 121.284 120.200 -0.027 0.000 2.085 29 E HA -0.188 4.164 4.350 0.003 0.000 0.194 29 E C 2.327 178.903 176.600 -0.041 0.000 0.994 29 E CA 1.438 57.820 56.400 -0.030 0.000 0.801 29 E CB 0.201 29.896 29.700 -0.008 0.000 0.743 29 E HN 0.248 nan 8.360 nan 0.000 0.453 30 V N 0.432 120.331 119.914 -0.025 0.000 2.287 30 V HA -0.271 3.851 4.120 0.003 0.000 0.248 30 V C 2.421 178.475 176.094 -0.066 0.000 1.053 30 V CA 1.578 63.859 62.300 -0.032 0.000 1.027 30 V CB -0.377 31.435 31.823 -0.018 0.000 0.646 30 V HN 0.223 nan 8.190 nan 0.000 0.447 31 V N -0.481 119.377 119.914 -0.094 0.000 2.295 31 V HA -0.337 3.784 4.120 0.003 0.000 0.246 31 V C 2.443 178.330 176.094 -0.346 0.000 1.049 31 V CA 2.169 64.345 62.300 -0.206 0.000 1.024 31 V CB -0.771 30.902 31.823 -0.250 0.000 0.648 31 V HN 0.584 nan 8.190 nan 0.000 0.447 32 Q N -0.483 119.117 119.800 -0.334 0.000 2.124 32 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 32 Q C 2.182 178.169 176.000 -0.022 0.000 0.977 32 Q CA 1.487 57.170 55.803 -0.200 0.000 0.850 32 Q CB -0.143 28.549 28.738 -0.077 0.000 0.901 32 Q HN 0.691 nan 8.270 nan 0.000 0.429 33 Q N -0.316 119.464 119.800 -0.033 0.000 2.403 33 Q HA -0.012 4.329 4.340 0.003 0.000 0.203 33 Q C 1.930 177.935 176.000 0.007 0.000 0.932 33 Q CA 0.787 56.590 55.803 0.001 0.000 0.945 33 Q CB 0.376 29.111 28.738 -0.005 0.000 1.045 33 Q HN 0.319 nan 8.270 nan 0.000 0.511 34 S N -1.083 114.617 115.700 -0.000 0.000 2.436 34 S HA 0.069 4.541 4.470 0.003 0.000 0.228 34 S C 1.686 176.308 174.600 0.037 0.000 1.014 34 S CA 0.735 58.940 58.200 0.009 0.000 0.950 34 S CB 0.134 63.330 63.200 -0.006 0.000 0.784 34 S HN 0.487 nan 8.310 nan 0.000 0.504 35 G N 0.640 109.482 108.800 0.070 0.000 2.217 35 G HA2 -0.263 3.698 3.960 0.003 0.000 0.246 35 G HA3 -0.263 3.698 3.960 0.003 0.000 0.246 35 G C 0.264 175.225 174.900 0.101 0.000 0.990 35 G CA 0.226 45.373 45.100 0.080 0.000 0.627 35 G HN 1.606 nan 8.290 nan 0.000 0.522 36 V N -0.938 119.049 119.914 0.122 0.000 2.834 36 V HA 0.750 4.872 4.120 0.003 0.000 0.301 36 V C 1.010 177.228 176.094 0.206 0.000 1.066 36 V CA -0.345 62.035 62.300 0.133 0.000 1.052 36 V CB 1.285 33.175 31.823 0.112 0.000 1.021 36 V HN 0.609 nan 8.190 nan 0.000 0.480 37 R N 2.874 123.456 120.500 0.136 0.000 2.522 37 R HA 0.349 4.691 4.340 0.003 0.000 0.284 37 R C -0.828 175.584 176.300 0.187 0.000 1.032 37 R CA 0.237 56.394 56.100 0.096 0.000 1.049 37 R CB 0.153 30.481 30.300 0.048 0.000 0.956 37 R HN 0.994 nan 8.270 nan 0.000 0.422 38 Y N -0.511 119.825 120.300 0.061 0.000 2.670 38 Y HA 0.514 5.066 4.550 0.003 0.000 0.334 38 Y C -1.619 174.318 175.900 0.062 0.000 1.185 38 Y CA -1.296 56.848 58.100 0.074 0.000 1.053 38 Y CB 1.522 40.035 38.460 0.089 0.000 1.298 38 Y HN 0.620 nan 8.280 nan 0.000 0.459 39 E N 1.575 121.904 120.200 0.216 0.000 2.287 39 E HA 0.520 4.871 4.350 0.003 0.000 0.274 39 E C -1.987 174.736 176.600 0.206 0.000 0.896 39 E CA -0.895 55.582 56.400 0.127 0.000 0.788 39 E CB 2.434 32.165 29.700 0.052 0.000 1.244 39 E HN 0.701 nan 8.360 nan 0.000 0.408 40 V N 3.680 123.721 119.914 0.211 0.000 2.455 40 V HA 0.444 4.566 4.120 0.003 0.000 0.273 40 V C 0.835 176.954 176.094 0.042 0.000 1.045 40 V CA 0.257 62.621 62.300 0.107 0.000 0.976 40 V CB 0.914 32.795 31.823 0.097 0.000 0.993 40 V HN 0.700 nan 8.190 nan 0.000 0.475 41 G N 3.051 111.856 108.800 0.007 0.000 2.552 41 G HA2 0.716 4.677 3.960 0.003 0.000 0.324 41 G HA3 0.716 4.677 3.960 0.003 0.000 0.324 41 G C 0.010 174.894 174.900 -0.026 0.000 1.217 41 G CA -0.209 44.889 45.100 -0.004 0.000 0.989 41 G HN 1.003 nan 8.290 nan 0.000 0.490 45 T N 1.384 115.793 114.554 -0.241 0.000 2.797 45 T HA 0.604 4.955 4.350 0.003 0.000 0.279 45 T C -0.654 174.085 174.700 0.065 0.000 0.991 45 T CA -0.622 61.410 62.100 -0.113 0.000 0.979 45 T CB 1.131 69.846 68.868 -0.254 0.000 0.943 45 T HN 0.349 nan 8.240 nan 0.000 0.444 46 T N 4.623 119.259 114.554 0.137 0.000 2.845 46 T HA 0.611 4.963 4.350 0.003 0.000 0.288 46 T C -0.182 174.659 174.700 0.234 0.000 0.980 46 T CA -0.550 61.654 62.100 0.173 0.000 1.071 46 T CB 0.338 69.286 68.868 0.133 0.000 0.941 46 T HN 0.310 nan 8.240 nan 0.000 0.487 47 L N 2.228 123.585 121.223 0.222 0.000 2.354 47 L HA 0.674 5.015 4.340 0.003 0.000 0.264 47 L C -0.067 176.892 176.870 0.149 0.000 1.008 47 L CA -0.916 54.048 54.840 0.206 0.000 0.819 47 L CB 2.215 44.386 42.059 0.186 0.000 1.339 47 L HN 0.586 nan 8.230 nan 0.000 0.420 48 E N 0.764 121.042 120.200 0.129 0.000 2.272 48 E HA 0.723 5.075 4.350 0.003 0.000 0.269 48 E C -0.675 175.973 176.600 0.080 0.000 0.877 48 E CA -0.324 56.133 56.400 0.095 0.000 0.755 48 E CB 2.509 32.259 29.700 0.082 0.000 1.192 48 E HN 0.780 nan 8.360 nan 0.000 0.422 49 G N 2.909 111.749 108.800 0.066 0.000 2.356 49 G HA2 -0.067 3.895 3.960 0.003 0.000 0.266 49 G HA3 -0.067 3.895 3.960 0.003 0.000 0.266 49 G C -1.274 173.657 174.900 0.052 0.000 1.312 49 G CA -0.744 44.388 45.100 0.054 0.000 0.922 49 G HN 0.565 nan 8.290 nan 0.000 0.480 50 E N 0.067 120.293 120.200 0.044 0.000 2.344 50 E HA 0.276 4.627 4.350 0.003 0.000 0.270 50 E C 1.517 178.146 176.600 0.048 0.000 1.021 50 E CA -0.513 55.914 56.400 0.045 0.000 0.887 50 E CB 1.117 30.837 29.700 0.033 0.000 0.997 50 E HN 0.505 nan 8.360 nan 0.000 0.429 51 L N 5.646 126.910 121.223 0.070 0.000 1.978 51 L HA -0.264 4.078 4.340 0.003 0.000 0.218 51 L C 1.395 178.277 176.870 0.020 0.000 1.075 51 L CA 2.228 57.105 54.840 0.063 0.000 0.767 51 L CB -0.423 41.693 42.059 0.095 0.000 0.890 51 L HN 0.692 nan 8.230 nan 0.000 0.434 52 D N -1.051 119.359 120.400 0.016 0.000 2.144 52 D HA -0.134 4.508 4.640 0.003 0.000 0.200 52 D C 2.340 178.632 176.300 -0.013 0.000 0.978 52 D CA 1.497 55.494 54.000 -0.004 0.000 0.833 52 D CB -0.276 40.524 40.800 0.000 0.000 0.961 52 D HN 0.306 nan 8.370 nan 0.000 0.470 53 V N 0.853 120.766 119.914 -0.003 0.000 2.295 53 V HA -0.226 3.895 4.120 0.003 0.000 0.246 53 V C 2.451 178.529 176.094 -0.026 0.000 1.049 53 V CA 1.124 63.418 62.300 -0.009 0.000 1.024 53 V CB -0.362 31.465 31.823 0.006 0.000 0.648 53 V HN 0.125 nan 8.190 nan 0.000 0.447 54 L N -0.765 120.447 121.223 -0.017 0.000 2.017 54 L HA -0.127 4.215 4.340 0.003 0.000 0.208 54 L C 2.249 179.061 176.870 -0.096 0.000 1.073 54 L CA 1.733 56.549 54.840 -0.041 0.000 0.745 54 L CB -0.907 41.152 42.059 0.000 0.000 0.894 54 L HN 0.226 nan 8.230 nan 0.000 0.432 55 L N -0.866 120.313 121.223 -0.073 0.000 2.083 55 L HA -0.248 4.094 4.340 0.003 0.000 0.209 55 L C 2.214 179.017 176.870 -0.111 0.000 1.083 55 L CA 1.470 56.253 54.840 -0.095 0.000 0.752 55 L CB -0.549 41.472 42.059 -0.064 0.000 0.899 55 L HN 0.303 nan 8.230 nan 0.000 0.433 56 D N -0.414 119.936 120.400 -0.084 0.000 2.144 56 D HA -0.151 4.490 4.640 0.003 0.000 0.200 56 D C 2.141 178.375 176.300 -0.110 0.000 0.978 56 D CA 0.832 54.785 54.000 -0.080 0.000 0.833 56 D CB 0.198 40.968 40.800 -0.051 0.000 0.961 56 D HN 0.004 nan 8.370 nan 0.000 0.470 57 V N -0.186 119.647 119.914 -0.134 0.000 2.287 57 V HA -0.240 3.882 4.120 0.003 0.000 0.248 57 V C 2.569 178.478 176.094 -0.308 0.000 1.053 57 V CA 1.419 63.611 62.300 -0.180 0.000 1.027 57 V CB -0.449 31.276 31.823 -0.164 0.000 0.646 57 V HN 0.167 nan 8.190 nan 0.000 0.447 58 V N -0.339 119.316 119.914 -0.432 0.000 2.295 58 V HA -0.292 3.830 4.120 0.003 0.000 0.246 58 V C 2.408 178.334 176.094 -0.281 0.000 1.049 58 V CA 2.152 64.091 62.300 -0.603 0.000 1.024 58 V CB -0.761 30.728 31.823 -0.556 0.000 0.648 58 V HN 0.531 nan 8.190 nan 0.000 0.447 59 K N -0.149 120.146 120.400 -0.175 0.000 2.063 59 K HA -0.174 4.148 4.320 0.003 0.000 0.208 59 K C 2.365 178.920 176.600 -0.074 0.000 1.048 59 K CA 1.582 57.811 56.287 -0.096 0.000 0.928 59 K CB -0.253 32.204 32.500 -0.073 0.000 0.713 59 K HN 0.387 nan 8.250 nan 0.000 0.442 60 R N 0.047 120.496 120.500 -0.085 0.000 2.148 60 R HA 0.008 4.349 4.340 0.003 0.000 0.223 60 R C 2.327 178.604 176.300 -0.038 0.000 1.088 60 R CA 0.870 56.937 56.100 -0.054 0.000 0.985 60 R CB -0.162 30.107 30.300 -0.052 0.000 0.880 60 R HN 0.179 nan 8.270 nan 0.000 0.451 61 A N 1.946 124.730 122.820 -0.059 0.000 1.873 61 A HA -0.246 4.076 4.320 0.003 0.000 0.215 61 A C 2.193 179.810 177.584 0.055 0.000 1.186 61 A CA 1.524 53.572 52.037 0.018 0.000 0.616 61 A CB -0.515 18.519 19.000 0.056 0.000 0.823 61 A HN 0.475 nan 8.150 nan 0.000 0.442 62 Q N -1.126 118.695 119.800 0.034 0.000 2.119 62 Q HA -0.264 4.078 4.340 0.003 0.000 0.201 62 Q C 1.995 178.010 176.000 0.025 0.000 0.972 62 Q CA 1.795 57.626 55.803 0.047 0.000 0.847 62 Q CB -0.374 28.388 28.738 0.040 0.000 0.903 62 Q HN 0.551 nan 8.270 nan 0.000 0.433 63 Q N 1.103 120.907 119.800 0.007 0.000 2.119 63 Q HA -0.055 4.286 4.340 0.003 0.000 0.201 63 Q C 2.063 178.069 176.000 0.010 0.000 0.972 63 Q CA 1.992 57.797 55.803 0.004 0.000 0.847 63 Q CB -0.580 28.155 28.738 -0.006 0.000 0.903 63 Q HN 0.528 nan 8.270 nan 0.000 0.433 64 A N -0.559 122.269 122.820 0.013 0.000 1.940 64 A HA -0.220 4.102 4.320 0.003 0.000 0.219 64 A C 2.404 180.002 177.584 0.024 0.000 1.176 64 A CA 1.545 53.593 52.037 0.017 0.000 0.631 64 A CB -1.151 17.861 19.000 0.020 0.000 0.814 64 A HN 0.604 nan 8.150 nan 0.000 0.446 65 C N -1.387 117.933 119.300 0.033 0.000 2.432 65 C HA -0.077 4.384 4.460 0.003 0.000 0.277 65 C C 2.732 177.736 174.990 0.023 0.000 1.249 65 C CA 1.092 60.130 59.018 0.033 0.000 1.725 65 C CB -1.301 26.465 27.740 0.042 0.000 2.028 65 C HN 0.475 nan 8.230 nan 0.000 0.477 66 V N 1.332 121.257 119.914 0.019 0.000 2.343 66 V HA -0.204 3.917 4.120 0.003 0.000 0.247 66 V C 2.080 178.181 176.094 0.010 0.000 1.051 66 V CA 2.258 64.565 62.300 0.013 0.000 1.036 66 V CB -0.747 31.081 31.823 0.010 0.000 0.654 66 V HN 0.484 nan 8.190 nan 0.000 0.451 67 D N 0.646 121.052 120.400 0.010 0.000 2.178 67 D HA -0.104 4.537 4.640 0.003 0.000 0.201 67 D C 2.023 178.329 176.300 0.010 0.000 0.980 67 D CA 1.558 55.563 54.000 0.008 0.000 0.842 67 D CB -0.223 40.581 40.800 0.007 0.000 0.948 67 D HN 0.485 nan 8.370 nan 0.000 0.472 68 A N -0.546 122.282 122.820 0.013 0.000 2.235 68 A HA 0.398 4.720 4.320 0.003 0.000 0.208 68 A C 1.749 179.340 177.584 0.013 0.000 1.172 68 A CA 1.213 53.259 52.037 0.015 0.000 0.786 68 A CB 0.020 19.032 19.000 0.020 0.000 0.804 68 A HN 0.282 nan 8.150 nan 0.000 0.479 69 G N -2.529 106.277 108.800 0.011 0.000 2.205 69 G HA2 0.195 4.156 3.960 0.003 0.000 0.180 69 G HA3 0.195 4.156 3.960 0.003 0.000 0.180 69 G C 0.343 175.247 174.900 0.007 0.000 1.004 69 G CA -0.029 45.075 45.100 0.008 0.000 0.670 69 G HN 1.423 nan 8.290 nan 0.000 0.496 70 A N 0.174 122.999 122.820 0.010 0.000 2.450 70 A HA 0.663 4.985 4.320 0.003 0.000 0.255 70 A C 1.091 178.680 177.584 0.007 0.000 1.096 70 A CA 1.024 53.066 52.037 0.009 0.000 0.778 70 A CB 0.384 19.393 19.000 0.014 0.000 1.031 70 A HN 0.291 nan 8.150 nan 0.000 0.494 71 E N 0.566 120.768 120.200 0.004 0.000 2.170 71 E HA 0.027 4.379 4.350 0.003 0.000 0.191 71 E C 0.510 177.113 176.600 0.005 0.000 0.981 71 E CA 1.594 57.995 56.400 0.003 0.000 0.830 71 E CB 0.181 29.882 29.700 0.001 0.000 0.775 71 E HN 0.892 nan 8.360 nan 0.000 0.470 72 E N -1.932 118.271 120.200 0.006 0.000 2.430 72 E HA 0.555 4.906 4.350 0.003 0.000 0.279 72 E C -1.245 175.363 176.600 0.012 0.000 1.003 72 E CA -0.941 55.464 56.400 0.008 0.000 0.801 72 E CB 1.815 31.519 29.700 0.006 0.000 1.313 72 E HN -0.188 nan 8.360 nan 0.000 0.459 73 V N 1.434 121.358 119.914 0.017 0.000 2.808 73 V HA 0.375 4.497 4.120 0.003 0.000 0.308 73 V C -0.884 175.226 176.094 0.026 0.000 1.099 73 V CA -0.906 61.409 62.300 0.025 0.000 0.920 73 V CB 1.864 33.708 31.823 0.035 0.000 1.014 73 V HN 0.631 nan 8.190 nan 0.000 0.425 74 I N 2.972 123.558 120.570 0.028 0.000 2.312 74 I HA 0.454 4.625 4.170 0.003 0.000 0.290 74 I C 0.263 176.407 176.117 0.046 0.000 1.008 74 I CA 0.081 61.398 61.300 0.029 0.000 1.226 74 I CB 1.298 39.310 38.000 0.020 0.000 1.371 74 I HN 0.598 nan 8.210 nan 0.000 0.468 75 T N 5.098 119.685 114.554 0.056 0.000 2.779 75 T HA 0.460 4.812 4.350 0.003 0.000 0.280 75 T C 0.169 174.920 174.700 0.085 0.000 0.987 75 T CA -0.444 61.711 62.100 0.092 0.000 0.966 75 T CB 1.383 70.309 68.868 0.097 0.000 0.933 75 T HN 0.499 nan 8.240 nan 0.000 0.442 76 S N 2.835 118.599 115.700 0.106 0.000 2.501 76 S HA 0.739 5.211 4.470 0.003 0.000 0.301 76 S C -0.500 174.182 174.600 0.136 0.000 1.096 76 S CA -0.728 57.525 58.200 0.087 0.000 1.063 76 S CB 0.786 64.019 63.200 0.056 0.000 1.042 76 S HN 0.554 nan 8.310 nan 0.000 0.494 77 I N 1.981 122.613 120.570 0.104 0.000 2.619 77 I HA 0.491 4.663 4.170 0.003 0.000 0.292 77 I C -0.586 175.581 176.117 0.082 0.000 1.100 77 I CA -0.600 60.772 61.300 0.120 0.000 1.043 77 I CB 2.315 40.363 38.000 0.080 0.000 1.239 77 I HN 0.370 nan 8.210 nan 0.000 0.420 78 K N 6.241 126.698 120.400 0.094 0.000 2.397 78 K HA 0.721 5.043 4.320 0.003 0.000 0.253 78 K C -1.616 175.038 176.600 0.090 0.000 0.932 78 K CA -0.488 55.842 56.287 0.071 0.000 0.795 78 K CB 1.897 34.434 32.500 0.061 0.000 1.159 78 K HN 0.518 nan 8.250 nan 0.000 0.424 79 I N 2.757 123.376 120.570 0.081 0.000 2.465 79 I HA 0.228 4.400 4.170 0.003 0.000 0.291 79 I C -0.534 175.683 176.117 0.168 0.000 1.014 79 I CA -0.881 60.492 61.300 0.120 0.000 1.093 79 I CB 1.829 39.879 38.000 0.084 0.000 1.267 79 I HN 0.632 nan 8.210 nan 0.000 0.431 80 H N 5.836 124.973 119.070 0.112 0.000 2.641 80 H HA 0.287 4.844 4.556 0.002 0.000 0.295 80 H C -1.630 173.801 175.328 0.172 0.000 1.070 80 H CA -0.568 55.551 56.048 0.119 0.000 1.257 80 H CB 0.712 30.526 29.762 0.085 0.000 1.393 80 H HN 0.534 nan 8.280 nan 0.000 0.464 81 Y N 5.674 126.146 120.300 0.287 0.000 2.334 81 Y HA 0.311 4.863 4.550 0.003 0.000 0.336 81 Y C -0.672 175.331 175.900 0.172 0.000 0.960 81 Y CA -1.082 57.115 58.100 0.162 0.000 1.164 81 Y CB 0.632 39.147 38.460 0.092 0.000 1.155 81 Y HN 0.630 nan 8.280 nan 0.000 0.478 82 R N 8.813 129.170 120.500 -0.239 0.000 2.687 82 R HA 0.271 4.613 4.340 0.003 0.000 0.264 82 R C -2.414 173.681 176.300 -0.342 0.000 1.715 82 R CA -1.519 54.441 56.100 -0.234 0.000 1.633 82 R CB 0.930 31.177 30.300 -0.088 0.000 1.353 82 R HN 0.421 nan 8.270 nan 0.000 0.653 83 P HA -0.140 nan 4.420 nan 0.000 0.222 83 P C 1.055 178.242 177.300 -0.187 0.000 1.147 83 P CA 1.125 63.980 63.100 -0.407 0.000 0.790 83 P CB 0.422 31.834 31.700 -0.479 0.000 0.780 84 S N 0.514 116.122 115.700 -0.153 0.000 2.343 84 S HA -0.118 4.354 4.470 0.003 0.000 0.219 84 S C 1.848 176.407 174.600 -0.069 0.000 1.033 84 S CA 2.230 60.379 58.200 -0.084 0.000 1.014 84 S CB -1.848 61.315 63.200 -0.062 0.000 0.915 84 S HN 0.345 nan 8.310 nan 0.000 0.435 85 T N -2.843 111.667 114.554 -0.074 0.000 3.058 85 T HA 0.569 4.920 4.350 0.003 0.000 0.278 85 T C 0.939 175.601 174.700 -0.063 0.000 0.974 85 T CA 0.331 62.398 62.100 -0.056 0.000 0.893 85 T CB 0.096 68.938 68.868 -0.043 0.000 1.138 85 T HN 1.443 nan 8.240 nan 0.000 0.529 86 G N 0.677 109.425 108.800 -0.087 0.000 2.781 86 G HA2 0.129 4.091 3.960 0.003 0.000 0.683 86 G HA3 0.129 4.091 3.960 0.003 0.000 0.683 86 G C -0.869 173.966 174.900 -0.107 0.000 1.390 86 G CA -0.432 44.617 45.100 -0.085 0.000 0.850 86 G HN 1.222 nan 8.290 nan 0.000 0.557 87 V N 0.904 120.746 119.914 -0.119 0.000 2.888 87 V HA 0.939 5.060 4.120 0.003 0.000 0.309 87 V C 0.375 176.413 176.094 -0.092 0.000 1.114 87 V CA 0.878 63.070 62.300 -0.181 0.000 0.940 87 V CB 2.285 33.836 31.823 -0.453 0.000 1.021 87 V HN 2.236 nan 8.190 nan 0.000 0.426 88 T N 3.186 117.704 114.554 -0.059 0.000 2.930 88 T HA 0.556 4.908 4.350 0.003 0.000 0.290 88 T C 1.094 175.814 174.700 0.032 0.000 1.052 88 T CA -0.539 61.562 62.100 0.002 0.000 1.017 88 T CB 1.673 70.551 68.868 0.016 0.000 1.137 88 T HN 0.470 nan 8.240 nan 0.000 0.511 89 I N 0.548 121.158 120.570 0.066 0.000 2.179 89 I HA -0.150 4.021 4.170 0.003 0.000 0.242 89 I C 2.013 178.195 176.117 0.107 0.000 1.088 89 I CA 1.427 62.784 61.300 0.094 0.000 1.357 89 I CB -0.287 37.780 38.000 0.112 0.000 1.051 89 I HN 0.679 nan 8.210 nan 0.000 0.409 90 D N 0.709 121.186 120.400 0.128 0.000 2.149 90 D HA -0.231 4.411 4.640 0.003 0.000 0.198 90 D C 2.016 178.394 176.300 0.129 0.000 0.990 90 D CA 1.528 55.616 54.000 0.147 0.000 0.839 90 D CB -0.285 40.642 40.800 0.212 0.000 0.948 90 D HN 0.591 nan 8.370 nan 0.000 0.460 91 E N 1.031 121.306 120.200 0.125 0.000 2.204 91 E HA -0.164 4.188 4.350 0.003 0.000 0.194 91 E C 1.494 178.222 176.600 0.213 0.000 0.989 91 E CA 0.927 57.444 56.400 0.196 0.000 0.824 91 E CB -0.035 29.718 29.700 0.088 0.000 0.756 91 E HN 0.159 nan 8.360 nan 0.000 0.477 92 K N 0.611 121.084 120.400 0.121 0.000 2.262 92 K HA 0.014 4.336 4.320 0.003 0.000 0.200 92 K C 2.079 178.735 176.600 0.092 0.000 1.049 92 K CA 1.094 57.447 56.287 0.109 0.000 0.979 92 K CB 0.750 33.318 32.500 0.113 0.000 0.773 92 K HN 0.229 nan 8.250 nan 0.000 0.474 93 V N -1.640 118.282 119.914 0.014 0.000 3.645 93 V HA 0.064 4.186 4.120 0.003 0.000 0.275 93 V C 1.931 177.807 176.094 -0.364 0.000 1.356 93 V CA -0.523 61.759 62.300 -0.031 0.000 1.051 93 V CB -0.712 31.130 31.823 0.032 0.000 0.828 93 V HN 0.419 nan 8.190 nan 0.000 0.441 94 W N 2.011 122.897 121.300 -0.689 0.000 2.342 94 W HA -0.084 4.578 4.660 0.003 0.000 0.297 94 W C 1.569 177.740 176.519 -0.580 0.000 1.213 94 W CA 1.389 58.077 57.345 -1.094 0.000 1.251 94 W CB -0.907 28.091 29.460 -0.769 0.000 1.136 94 W HN 0.246 nan 8.180 nan 0.000 0.526 95 K N -0.121 119.319 120.400 -1.600 0.000 2.362 95 K HA -0.141 4.181 4.320 0.003 0.000 0.200 95 K C 0.985 176.958 176.600 -1.044 0.000 1.046 95 K CA 1.343 56.619 56.287 -1.685 0.000 0.952 95 K CB -0.328 30.877 32.500 -2.158 0.000 0.753 95 K HN 0.330 nan 8.250 nan 0.000 0.466 96 Y N -0.434 119.673 120.300 -0.322 0.000 2.500 96 Y HA 0.243 4.793 4.550 0.000 0.000 0.246 96 Y C 0.070 175.938 175.900 -0.054 0.000 1.146 96 Y CA -0.704 57.295 58.100 -0.167 0.000 1.230 96 Y CB 0.840 39.203 38.460 -0.160 0.000 1.214 96 Y HN -0.248 nan 8.280 nan 0.000 0.526 97 R N 0.414 120.972 120.500 0.096 0.000 2.561 97 R HA 0.178 4.520 4.340 0.003 0.000 0.297 97 R C -0.494 175.944 176.300 0.229 0.000 0.969 97 R CA -0.555 55.666 56.100 0.201 0.000 0.879 97 R CB 1.475 31.977 30.300 0.337 0.000 1.178 97 R HN 0.059 nan 8.270 nan 0.000 0.445 98 D N 1.961 122.451 120.400 0.150 0.000 2.309 98 D HA -0.172 4.469 4.640 0.003 0.000 0.212 98 D C 1.532 177.900 176.300 0.112 0.000 0.968 98 D CA 1.171 55.240 54.000 0.115 0.000 0.882 98 D CB 0.365 41.206 40.800 0.069 0.000 0.918 98 D HN 0.606 nan 8.370 nan 0.000 0.503 99 E N 0.043 120.310 120.200 0.111 0.000 2.338 99 E HA -0.189 4.162 4.350 0.003 0.000 0.197 99 E C 0.047 176.596 176.600 -0.085 0.000 1.007 99 E CA 0.399 56.788 56.400 -0.019 0.000 0.849 99 E CB -0.408 29.225 29.700 -0.112 0.000 0.774 99 E HN 0.303 nan 8.360 nan 0.000 0.506 100 Y N 1.069 121.414 120.300 0.075 0.000 2.310 100 Y HA 0.476 5.027 4.550 0.002 0.000 0.326 100 Y C 0.831 176.791 175.900 0.100 0.000 1.151 100 Y CA -0.359 57.804 58.100 0.105 0.000 1.195 100 Y CB 1.308 39.890 38.460 0.202 0.000 1.210 100 Y HN 0.040 nan 8.280 nan 0.000 0.483 101 A N 0.000 122.943 122.820 0.205 0.000 2.254 101 A HA 0.000 4.322 4.320 0.003 0.000 0.244 101 A CA 0.000 52.118 52.037 0.135 0.000 0.836 101 A CB 0.000 19.034 19.000 0.056 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486