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 2wtp_1_B DATA FIRST_RESID 16 DATA SEQUENCE TAQAMAKRHA TLYGDPAGQS QASRIIDVKP GMRYVNVDSG ETVAFRAGEK DATA SEQUENCE IVAWTFAQMV RDTSVDLGLL MPDLPGSAGV RVYIDRSDL 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.711 174.700 0.018 0.000 1.109 16 T CA 0.000 62.108 62.100 0.014 0.000 1.349 16 T CB 0.000 68.876 68.868 0.013 0.000 0.612 17 A N -0.052 122.774 122.820 0.011 0.000 2.067 17 A HA 0.040 4.360 4.320 0.000 0.000 0.219 17 A C 2.102 179.693 177.584 0.012 0.000 1.158 17 A CA 1.542 53.584 52.037 0.008 0.000 0.661 17 A CB -0.847 18.150 19.000 -0.005 0.000 0.801 17 A HN 0.822 nan 8.150 nan 0.000 0.452 18 Q N -0.847 118.962 119.800 0.014 0.000 2.230 18 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 18 Q C 2.297 178.319 176.000 0.037 0.000 0.963 18 Q CA 1.009 56.824 55.803 0.019 0.000 0.866 18 Q CB -0.235 28.512 28.738 0.016 0.000 0.931 18 Q HN 0.703 nan 8.270 nan 0.000 0.452 19 A N 0.415 123.258 122.820 0.038 0.000 1.930 19 A HA -0.121 4.199 4.320 0.000 0.000 0.215 19 A C 1.982 179.610 177.584 0.072 0.000 1.176 19 A CA 0.871 52.937 52.037 0.048 0.000 0.632 19 A CB -0.314 18.708 19.000 0.037 0.000 0.819 19 A HN 0.252 nan 8.150 nan 0.000 0.445 20 M N -0.206 119.441 119.600 0.080 0.000 2.108 20 M HA -0.162 4.318 4.480 0.000 0.000 0.261 20 M C 2.471 178.897 176.300 0.210 0.000 1.066 20 M CA 1.606 56.990 55.300 0.141 0.000 1.107 20 M CB -0.390 32.273 32.600 0.106 0.000 1.356 20 M HN 0.455 nan 8.290 nan 0.000 0.406 21 A N 0.116 122.998 122.820 0.103 0.000 1.930 21 A HA -0.186 4.134 4.320 0.000 0.000 0.217 21 A C 2.141 179.809 177.584 0.139 0.000 1.175 21 A CA 1.842 53.931 52.037 0.086 0.000 0.627 21 A CB -0.615 18.394 19.000 0.014 0.000 0.815 21 A HN 0.463 nan 8.150 nan 0.000 0.443 22 K N -0.449 120.022 120.400 0.118 0.000 2.097 22 K HA -0.137 4.183 4.320 0.000 0.000 0.206 22 K C 2.300 178.987 176.600 0.145 0.000 1.049 22 K CA 1.389 57.753 56.287 0.128 0.000 0.933 22 K CB -0.177 32.380 32.500 0.094 0.000 0.717 22 K HN 0.422 nan 8.250 nan 0.000 0.442 23 R N -0.564 120.012 120.500 0.127 0.000 2.075 23 R HA -0.145 4.195 4.340 0.000 0.000 0.232 23 R C 1.988 178.329 176.300 0.067 0.000 1.126 23 R CA 1.839 57.985 56.100 0.077 0.000 0.963 23 R CB -0.181 30.145 30.300 0.045 0.000 0.858 23 R HN 0.358 nan 8.270 nan 0.000 0.435 24 H N -0.572 118.545 119.070 0.079 0.000 2.389 24 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 24 H C 1.846 177.291 175.328 0.196 0.000 1.081 24 H CA 1.616 57.729 56.048 0.107 0.000 1.345 24 H CB -0.055 29.772 29.762 0.108 0.000 1.393 24 H HN 0.363 nan 8.280 nan 0.000 0.520 25 A N -0.150 122.868 122.820 0.330 0.000 1.972 25 A HA -0.180 4.140 4.320 0.000 0.000 0.219 25 A C 2.289 180.154 177.584 0.468 0.000 1.169 25 A CA 1.892 54.160 52.037 0.384 0.000 0.635 25 A CB -0.854 18.292 19.000 0.243 0.000 0.810 25 A HN 0.422 nan 8.150 nan 0.000 0.446 26 T N 0.711 115.436 114.554 0.285 0.000 2.897 26 T HA -0.099 4.251 4.350 0.000 0.000 0.271 26 T C 1.596 176.341 174.700 0.075 0.000 1.084 26 T CA 1.262 63.468 62.100 0.177 0.000 1.123 26 T CB -0.433 68.476 68.868 0.068 0.000 0.865 26 T HN 0.438 nan 8.240 nan 0.000 0.496 27 L N -0.497 120.692 121.223 -0.056 0.000 2.191 27 L HA -0.093 4.247 4.340 0.000 0.000 0.212 27 L C 1.596 178.256 176.870 -0.349 0.000 1.103 27 L CA 1.348 55.994 54.840 -0.323 0.000 0.769 27 L CB -0.459 41.210 42.059 -0.649 0.000 0.908 27 L HN 0.364 nan 8.230 nan 0.000 0.438 28 Y N -0.889 119.570 120.300 0.264 0.000 2.458 28 Y HA 0.428 4.978 4.550 -0.000 0.000 0.256 28 Y C 1.251 177.471 175.900 0.534 0.000 1.159 28 Y CA 0.190 58.514 58.100 0.374 0.000 1.261 28 Y CB 0.557 39.213 38.460 0.326 0.000 1.119 28 Y HN 0.132 nan 8.280 nan 0.000 0.524 29 G N -0.641 108.414 108.800 0.425 0.000 2.260 29 G HA2 0.028 3.988 3.960 0.000 0.000 0.250 29 G HA3 0.028 3.988 3.960 0.000 0.000 0.250 29 G C -2.006 172.569 174.900 -0.542 0.000 1.340 29 G CA -0.851 44.225 45.100 -0.040 0.000 1.056 29 G HN -0.057 nan 8.290 nan 0.000 0.471 30 D N 0.495 120.087 120.400 -1.347 0.000 2.756 30 D HA 0.527 5.167 4.640 0.000 0.000 0.226 30 D C -2.867 172.533 176.300 -1.499 0.000 1.186 30 D CA -0.913 52.369 54.000 -1.197 0.000 0.845 30 D CB 2.508 42.976 40.800 -0.553 0.000 1.610 30 D HN 0.188 nan 8.370 nan 0.000 0.465 31 P HA 0.255 nan 4.420 nan 0.000 0.267 31 P C -1.149 175.986 177.300 -0.274 0.000 1.200 31 P CA -0.015 62.872 63.100 -0.354 0.000 0.772 31 P CB 0.617 32.272 31.700 -0.076 0.000 0.855 32 A N 2.423 125.166 122.820 -0.129 0.000 2.454 32 A HA 0.721 5.041 4.320 0.000 0.000 0.302 32 A C 0.119 177.694 177.584 -0.016 0.000 1.079 32 A CA -0.525 51.459 52.037 -0.089 0.000 0.731 32 A CB 1.161 20.110 19.000 -0.084 0.000 1.299 32 A HN 0.544 nan 8.150 nan 0.000 0.413 33 G N -0.070 108.720 108.800 -0.018 0.000 2.398 33 G HA2 0.331 4.291 3.960 0.000 0.000 0.246 33 G HA3 0.331 4.291 3.960 0.000 0.000 0.246 33 G C 0.602 175.512 174.900 0.016 0.000 1.289 33 G CA -0.086 45.016 45.100 0.003 0.000 0.869 33 G HN 0.768 nan 8.290 nan 0.000 0.543 34 Q N 1.588 121.405 119.800 0.029 0.000 2.173 34 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 34 Q C 2.740 178.751 176.000 0.018 0.000 0.989 34 Q CA 2.158 57.980 55.803 0.032 0.000 0.872 34 Q CB -0.264 28.493 28.738 0.031 0.000 0.909 34 Q HN 0.778 nan 8.270 nan 0.000 0.420 35 S N -0.265 115.442 115.700 0.012 0.000 2.440 35 S HA -0.145 4.325 4.470 0.000 0.000 0.238 35 S C 1.500 176.104 174.600 0.005 0.000 1.010 35 S CA 0.926 59.130 58.200 0.007 0.000 0.972 35 S CB -0.028 63.175 63.200 0.004 0.000 0.774 35 S HN 0.312 nan 8.310 nan 0.000 0.501 36 Q N 0.855 120.658 119.800 0.006 0.000 2.360 36 Q HA 0.474 4.814 4.340 0.000 0.000 0.202 36 Q C 0.703 176.710 176.000 0.011 0.000 0.915 36 Q CA 0.484 56.290 55.803 0.004 0.000 0.943 36 Q CB 0.062 28.798 28.738 -0.004 0.000 1.064 36 Q HN 0.729 nan 8.270 nan 0.000 0.511 37 A N 0.373 123.202 122.820 0.014 0.000 2.371 37 A HA 0.301 4.621 4.320 0.000 0.000 0.257 37 A C 0.973 178.562 177.584 0.008 0.000 1.089 37 A CA -0.162 51.885 52.037 0.017 0.000 0.794 37 A CB 0.585 19.590 19.000 0.008 0.000 1.029 37 A HN 0.155 nan 8.150 nan 0.000 0.488 38 S N 0.268 115.976 115.700 0.013 0.000 2.501 38 S HA 0.107 4.577 4.470 0.000 0.000 0.220 38 S C 0.663 175.258 174.600 -0.010 0.000 0.997 38 S CA 0.773 58.977 58.200 0.006 0.000 0.919 38 S CB -0.213 62.998 63.200 0.018 0.000 0.778 38 S HN 0.839 nan 8.310 nan 0.000 0.523 39 R N -0.138 120.344 120.500 -0.029 0.000 2.692 39 R HA 0.580 4.920 4.340 0.000 0.000 0.269 39 R C -1.894 174.351 176.300 -0.092 0.000 1.030 39 R CA -0.840 55.229 56.100 -0.052 0.000 0.882 39 R CB 0.683 30.949 30.300 -0.056 0.000 1.250 39 R HN -0.001 nan 8.270 nan 0.000 0.465 40 I N 2.503 123.021 120.570 -0.087 0.000 2.339 40 I HA 0.386 4.556 4.170 0.000 0.000 0.290 40 I C -0.201 175.844 176.117 -0.121 0.000 0.994 40 I CA -0.907 60.328 61.300 -0.107 0.000 1.191 40 I CB 1.605 39.574 38.000 -0.051 0.000 1.343 40 I HN 0.406 nan 8.210 nan 0.000 0.458 41 I N 5.232 125.683 120.570 -0.199 0.000 2.336 41 I HA 0.208 4.378 4.170 0.000 0.000 0.292 41 I C -0.210 175.900 176.117 -0.012 0.000 0.991 41 I CA -0.558 60.667 61.300 -0.124 0.000 1.227 41 I CB 1.199 39.074 38.000 -0.208 0.000 1.366 41 I HN 0.471 nan 8.210 nan 0.000 0.466 42 D N 6.171 126.580 120.400 0.015 0.000 2.312 42 D HA 0.139 4.779 4.640 0.000 0.000 0.252 42 D C -0.325 176.020 176.300 0.076 0.000 1.150 42 D CA -0.056 53.971 54.000 0.045 0.000 0.870 42 D CB 2.239 43.053 40.800 0.023 0.000 1.153 42 D HN 0.084 nan 8.370 nan 0.000 0.457 43 V N 4.584 124.560 119.914 0.103 0.000 2.389 43 V HA 0.086 4.206 4.120 0.000 0.000 0.264 43 V C 0.625 176.749 176.094 0.049 0.000 1.049 43 V CA -0.102 62.256 62.300 0.097 0.000 0.932 43 V CB 0.348 32.235 31.823 0.106 0.000 1.011 43 V HN 0.430 nan 8.190 nan 0.000 0.475 44 K N 5.487 125.907 120.400 0.033 0.000 2.281 44 K HA 0.781 5.101 4.320 0.000 0.000 0.242 44 K C -3.010 173.595 176.600 0.009 0.000 0.971 44 K CA -2.240 54.057 56.287 0.016 0.000 0.834 44 K CB 1.533 34.038 32.500 0.009 0.000 1.181 44 K HN 0.239 nan 8.250 nan 0.000 0.435 45 P HA 0.059 nan 4.420 nan 0.000 0.268 45 P C 0.390 177.690 177.300 0.000 0.000 1.205 45 P CA 0.744 63.845 63.100 0.001 0.000 0.771 45 P CB 0.533 32.234 31.700 0.001 0.000 0.858 46 G N 3.060 111.861 108.800 0.001 0.000 2.187 46 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 46 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 46 G C 0.755 175.654 174.900 -0.002 0.000 1.000 46 G CA 0.730 45.831 45.100 0.003 0.000 0.718 46 G HN 0.674 nan 8.290 nan 0.000 0.519 47 M N -2.055 117.541 119.600 -0.006 0.000 2.374 47 M HA 0.221 4.701 4.480 0.000 0.000 0.264 47 M C 1.853 178.126 176.300 -0.045 0.000 1.067 47 M CA 2.083 57.365 55.300 -0.029 0.000 1.103 47 M CB -0.243 32.344 32.600 -0.021 0.000 1.402 47 M HN 0.334 nan 8.290 nan 0.000 0.444 48 R N -0.543 119.970 120.500 0.023 0.000 1.364 48 R HA -0.267 4.073 4.340 0.000 0.000 0.054 48 R C -0.283 176.151 176.300 0.224 0.000 0.950 48 R CA 2.327 58.498 56.100 0.118 0.000 1.972 48 R CB -1.946 28.464 30.300 0.183 0.000 0.282 48 R HN 0.787 nan 8.270 nan 0.000 0.723 49 Y N -1.547 118.797 120.300 0.073 0.000 2.713 49 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 49 Y C -0.857 175.110 175.900 0.113 0.000 1.222 49 Y CA -0.857 57.306 58.100 0.105 0.000 1.061 49 Y CB 1.200 39.818 38.460 0.263 0.000 1.314 49 Y HN 0.061 nan 8.280 nan 0.000 0.453 50 V N -0.239 119.855 119.914 0.299 0.000 3.102 50 V HA 0.743 4.863 4.120 0.000 0.000 0.312 50 V C -1.480 174.812 176.094 0.330 0.000 1.135 50 V CA -1.017 61.415 62.300 0.219 0.000 1.022 50 V CB 2.148 34.085 31.823 0.191 0.000 1.056 50 V HN 0.836 nan 8.190 nan 0.000 0.436 51 N N 1.417 120.245 118.700 0.213 0.000 2.392 51 N HA 0.770 5.510 4.740 0.000 0.000 0.283 51 N C -0.589 174.941 175.510 0.034 0.000 1.003 51 N CA -0.246 52.899 53.050 0.158 0.000 0.892 51 N CB 1.806 40.375 38.487 0.137 0.000 1.193 51 N HN 1.118 nan 8.380 nan 0.000 0.487 52 V N -1.203 118.671 119.914 -0.067 0.000 3.001 52 V HA 0.641 4.761 4.120 0.000 0.000 0.314 52 V C -0.397 175.631 176.094 -0.110 0.000 1.099 52 V CA -0.906 61.297 62.300 -0.162 0.000 0.989 52 V CB 2.474 33.990 31.823 -0.512 0.000 1.040 52 V HN 0.357 nan 8.190 nan 0.000 0.434 53 D N 1.240 121.625 120.400 -0.026 0.000 2.277 53 D HA 0.424 5.064 4.640 0.000 0.000 0.250 53 D C 0.119 176.476 176.300 0.094 0.000 1.032 53 D CA -0.039 53.980 54.000 0.033 0.000 0.947 53 D CB 2.055 42.887 40.800 0.053 0.000 1.159 53 D HN 0.757 nan 8.370 nan 0.000 0.460 54 S N 0.052 115.819 115.700 0.112 0.000 2.544 54 S HA 0.374 4.844 4.470 0.000 0.000 0.290 54 S C 1.222 175.920 174.600 0.163 0.000 1.276 54 S CA 0.807 59.105 58.200 0.164 0.000 1.075 54 S CB 0.526 63.797 63.200 0.118 0.000 0.849 54 S HN 0.679 nan 8.310 nan 0.000 0.494 55 G N 2.693 111.619 108.800 0.209 0.000 2.217 55 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 55 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 55 G C -0.001 175.001 174.900 0.171 0.000 0.990 55 G CA 0.267 45.459 45.100 0.153 0.000 0.627 55 G HN 0.688 nan 8.290 nan 0.000 0.522 56 E N 1.094 121.439 120.200 0.241 0.000 2.373 56 E HA 0.464 4.814 4.350 0.000 0.000 0.267 56 E C -0.367 176.419 176.600 0.308 0.000 1.032 56 E CA 0.253 56.793 56.400 0.234 0.000 0.889 56 E CB 0.374 30.202 29.700 0.214 0.000 0.984 56 E HN 0.137 nan 8.360 nan 0.000 0.425 57 T N 3.390 118.058 114.554 0.191 0.000 2.758 57 T HA 0.389 4.739 4.350 0.000 0.000 0.285 57 T C -0.851 173.942 174.700 0.154 0.000 0.981 57 T CA -0.604 61.592 62.100 0.160 0.000 0.965 57 T CB 1.044 69.951 68.868 0.065 0.000 0.927 57 T HN 0.194 nan 8.240 nan 0.000 0.448 58 V N 2.485 122.528 119.914 0.214 0.000 2.540 58 V HA 0.807 4.927 4.120 0.000 0.000 0.302 58 V C 0.004 176.070 176.094 -0.048 0.000 1.035 58 V CA -1.086 61.237 62.300 0.039 0.000 0.873 58 V CB 1.765 33.607 31.823 0.032 0.000 0.992 58 V HN 1.037 nan 8.190 nan 0.000 0.428 59 A N 4.320 127.031 122.820 -0.181 0.000 2.312 59 A HA 0.912 5.232 4.320 0.000 0.000 0.326 59 A C -1.144 176.255 177.584 -0.309 0.000 1.172 59 A CA -0.279 51.706 52.037 -0.087 0.000 0.821 59 A CB 0.552 19.543 19.000 -0.016 0.000 1.166 59 A HN 0.626 nan 8.150 nan 0.000 0.493 60 F N 0.861 120.862 119.950 0.085 0.000 2.482 60 F HA 0.646 5.173 4.527 0.000 0.000 0.331 60 F C 0.515 176.340 175.800 0.042 0.000 1.115 60 F CA -0.288 57.749 58.000 0.062 0.000 0.955 60 F CB 2.123 41.159 39.000 0.060 0.000 1.136 60 F HN 0.667 nan 8.300 nan 0.000 0.452 61 R N 2.245 122.851 120.500 0.177 0.000 2.561 61 R HA 0.872 5.212 4.340 0.000 0.000 0.297 61 R C -1.741 174.614 176.300 0.091 0.000 0.969 61 R CA -0.700 55.463 56.100 0.106 0.000 0.879 61 R CB 1.640 31.973 30.300 0.056 0.000 1.178 61 R HN 0.761 nan 8.270 nan 0.000 0.445 62 A N 3.563 126.425 122.820 0.071 0.000 2.466 62 A HA 0.614 4.934 4.320 0.000 0.000 0.291 62 A C 0.548 178.154 177.584 0.036 0.000 1.234 62 A CA 0.017 52.084 52.037 0.049 0.000 0.752 62 A CB 0.883 19.909 19.000 0.043 0.000 1.153 62 A HN 1.146 nan 8.150 nan 0.000 0.458 63 G N 2.315 111.133 108.800 0.029 0.000 2.596 63 G HA2 -0.339 3.621 3.960 0.000 0.000 0.304 63 G HA3 -0.339 3.621 3.960 0.000 0.000 0.304 63 G C 0.728 175.642 174.900 0.024 0.000 1.189 63 G CA 0.966 46.080 45.100 0.022 0.000 0.986 63 G HN 0.745 nan 8.290 nan 0.000 0.548 64 E N 0.875 121.088 120.200 0.022 0.000 2.474 64 E HA 0.165 4.515 4.350 0.000 0.000 0.194 64 E C 1.115 177.731 176.600 0.028 0.000 1.041 64 E CA 0.152 56.565 56.400 0.022 0.000 0.874 64 E CB 0.229 29.939 29.700 0.017 0.000 0.914 64 E HN 0.372 nan 8.360 nan 0.000 0.498 65 K N 1.554 121.973 120.400 0.033 0.000 2.234 65 K HA 0.336 4.656 4.320 0.000 0.000 0.282 65 K C -0.886 175.748 176.600 0.057 0.000 1.039 65 K CA -0.084 56.227 56.287 0.041 0.000 0.928 65 K CB 0.583 33.105 32.500 0.038 0.000 1.039 65 K HN -0.066 nan 8.250 nan 0.000 0.470 66 I N 4.032 124.640 120.570 0.064 0.000 2.569 66 I HA 0.314 4.485 4.170 0.000 0.000 0.290 66 I C -1.116 175.064 176.117 0.104 0.000 1.088 66 I CA -1.208 60.143 61.300 0.086 0.000 1.047 66 I CB 2.188 40.227 38.000 0.064 0.000 1.237 66 I HN 0.256 nan 8.210 nan 0.000 0.421 67 V N 4.365 124.373 119.914 0.157 0.000 2.686 67 V HA 0.798 4.918 4.120 0.000 0.000 0.306 67 V C -0.176 176.083 176.094 0.274 0.000 1.065 67 V CA -0.432 61.977 62.300 0.180 0.000 0.894 67 V CB 1.860 33.779 31.823 0.161 0.000 1.004 67 V HN 0.868 nan 8.190 nan 0.000 0.424 68 A N 4.292 127.257 122.820 0.241 0.000 2.350 68 A HA 0.971 5.291 4.320 0.000 0.000 0.318 68 A C -1.453 176.326 177.584 0.326 0.000 1.132 68 A CA -0.630 51.572 52.037 0.276 0.000 0.811 68 A CB 2.091 21.175 19.000 0.139 0.000 1.313 68 A HN 0.943 nan 8.150 nan 0.000 0.454 69 W N 0.753 122.084 121.300 0.051 0.000 3.425 69 W HA 0.449 5.109 4.660 -0.000 0.000 0.318 69 W C -1.661 174.738 176.519 -0.199 0.000 1.201 69 W CA -0.190 57.077 57.345 -0.131 0.000 1.212 69 W CB 2.143 31.447 29.460 -0.261 0.000 1.355 69 W HN 0.641 nan 8.180 nan 0.000 0.515 70 T N 5.610 119.817 114.554 -0.577 0.000 2.756 70 T HA 0.363 4.713 4.350 0.000 0.000 0.290 70 T C -0.396 174.049 174.700 -0.426 0.000 0.985 70 T CA -0.171 61.735 62.100 -0.324 0.000 0.955 70 T CB 0.364 69.088 68.868 -0.240 0.000 0.930 70 T HN 0.115 nan 8.240 nan 0.000 0.451 71 F N 2.296 122.356 119.950 0.183 0.000 2.429 71 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 71 F C 1.205 177.097 175.800 0.154 0.000 1.109 71 F CA -0.682 57.498 58.000 0.299 0.000 1.232 71 F CB 0.411 39.613 39.000 0.336 0.000 1.157 71 F HN 0.610 nan 8.300 nan 0.000 0.564 72 A N 2.463 125.476 122.820 0.322 0.000 2.346 72 A HA 0.219 4.540 4.320 0.000 0.000 0.255 72 A C -0.069 177.624 177.584 0.181 0.000 1.113 72 A CA -0.663 51.482 52.037 0.179 0.000 0.798 72 A CB 0.185 19.268 19.000 0.138 0.000 1.073 72 A HN 0.632 nan 8.150 nan 0.000 0.502 73 Q N 1.163 121.027 119.800 0.107 0.000 2.369 73 Q HA 0.224 4.564 4.340 0.000 0.000 0.247 73 Q C -0.562 175.487 176.000 0.081 0.000 1.083 73 Q CA 0.244 56.101 55.803 0.089 0.000 0.905 73 Q CB 0.665 29.436 28.738 0.055 0.000 1.305 73 Q HN 0.558 nan 8.270 nan 0.000 0.465 74 M N 2.250 121.910 119.600 0.101 0.000 2.216 74 M HA 0.062 4.542 4.480 0.000 0.000 0.356 74 M C 1.501 177.838 176.300 0.062 0.000 1.205 74 M CA -0.203 55.151 55.300 0.090 0.000 1.122 74 M CB 1.080 33.754 32.600 0.123 0.000 1.571 74 M HN 0.403 nan 8.290 nan 0.000 0.464 75 V N 1.704 121.646 119.914 0.046 0.000 2.871 75 V HA 0.036 4.156 4.120 0.000 0.000 0.256 75 V C 0.682 176.799 176.094 0.039 0.000 1.082 75 V CA 0.853 63.174 62.300 0.035 0.000 1.105 75 V CB -0.690 31.146 31.823 0.023 0.000 0.713 75 V HN 0.965 nan 8.190 nan 0.000 0.473 76 R N -0.950 119.580 120.500 0.049 0.000 2.799 76 R HA 0.503 4.843 4.340 0.000 0.000 0.270 76 R C -1.551 174.789 176.300 0.067 0.000 1.010 76 R CA -0.849 55.281 56.100 0.050 0.000 0.916 76 R CB 0.698 31.024 30.300 0.044 0.000 1.228 76 R HN 0.060 nan 8.270 nan 0.000 0.469 77 D N 1.971 122.409 120.400 0.063 0.000 2.493 77 D HA 0.133 4.773 4.640 0.000 0.000 0.240 77 D C -0.111 176.247 176.300 0.098 0.000 1.142 77 D CA 1.066 55.113 54.000 0.079 0.000 0.872 77 D CB 1.133 41.972 40.800 0.065 0.000 1.173 77 D HN 0.643 nan 8.370 nan 0.000 0.467 78 T N -1.672 112.954 114.554 0.119 0.000 2.812 78 T HA 0.767 5.117 4.350 0.000 0.000 0.294 78 T C -0.494 174.246 174.700 0.066 0.000 1.159 78 T CA -0.921 61.252 62.100 0.122 0.000 1.008 78 T CB 1.659 70.641 68.868 0.191 0.000 1.289 78 T HN 0.286 nan 8.240 nan 0.000 0.514 79 S N -0.480 115.204 115.700 -0.028 0.000 2.588 79 S HA 0.865 5.335 4.470 0.000 0.000 0.275 79 S C -1.267 173.156 174.600 -0.294 0.000 1.130 79 S CA -0.748 57.299 58.200 -0.255 0.000 0.855 79 S CB 1.718 64.566 63.200 -0.587 0.000 1.116 79 S HN 1.566 nan 8.310 nan 0.000 0.472 80 V N 0.660 120.318 119.914 -0.426 0.000 3.120 80 V HA 0.468 4.588 4.120 0.000 0.000 0.303 80 V C -1.593 174.253 176.094 -0.414 0.000 1.238 80 V CA -0.748 61.237 62.300 -0.525 0.000 1.008 80 V CB 2.042 33.241 31.823 -1.040 0.000 1.064 80 V HN 1.135 nan 8.190 nan 0.000 0.434 81 D N 3.282 123.474 120.400 -0.347 0.000 2.383 81 D HA 0.076 4.716 4.640 0.000 0.000 0.252 81 D C 0.917 177.026 176.300 -0.318 0.000 1.166 81 D CA -0.161 53.672 54.000 -0.279 0.000 0.879 81 D CB 1.789 42.463 40.800 -0.209 0.000 1.164 81 D HN 0.565 nan 8.370 nan 0.000 0.462 82 L N 5.092 126.130 121.223 -0.309 0.000 2.127 82 L HA -0.053 4.287 4.340 0.000 0.000 0.211 82 L C 2.242 178.904 176.870 -0.346 0.000 1.089 82 L CA 2.083 56.687 54.840 -0.394 0.000 0.757 82 L CB -0.598 41.217 42.059 -0.407 0.000 0.899 82 L HN 0.650 nan 8.230 nan 0.000 0.434 83 G N -0.854 107.799 108.800 -0.245 0.000 2.470 83 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 83 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 83 G C 1.546 176.334 174.900 -0.188 0.000 1.121 83 G CA 0.846 45.832 45.100 -0.190 0.000 0.766 83 G HN 0.429 nan 8.290 nan 0.000 0.553 84 L N 0.170 121.261 121.223 -0.220 0.000 2.109 84 L HA 0.175 4.515 4.340 0.000 0.000 0.207 84 L C 2.541 179.274 176.870 -0.228 0.000 1.086 84 L CA 1.343 56.069 54.840 -0.189 0.000 0.760 84 L CB -0.194 41.752 42.059 -0.188 0.000 0.910 84 L HN 0.194 nan 8.230 nan 0.000 0.437 85 L N -0.728 120.256 121.223 -0.398 0.000 2.209 85 L HA 0.010 4.350 4.340 0.000 0.000 0.207 85 L C 0.958 177.590 176.870 -0.396 0.000 1.094 85 L CA 0.810 55.275 54.840 -0.625 0.000 0.790 85 L CB -0.329 41.039 42.059 -1.151 0.000 0.932 85 L HN 0.371 nan 8.230 nan 0.000 0.447 86 M N -1.654 117.764 119.600 -0.302 0.000 2.400 86 M HA 0.331 4.811 4.480 0.000 0.000 0.241 86 M C -2.384 173.844 176.300 -0.120 0.000 1.158 86 M CA -1.445 53.758 55.300 -0.163 0.000 0.613 86 M CB 1.202 33.713 32.600 -0.147 0.000 1.615 86 M HN -0.281 nan 8.290 nan 0.000 0.371 87 P HA -0.088 nan 4.420 nan 0.000 0.222 87 P C 0.159 177.433 177.300 -0.043 0.000 1.147 87 P CA 1.216 64.275 63.100 -0.067 0.000 0.790 87 P CB 0.152 31.822 31.700 -0.050 0.000 0.780 88 D N -0.728 119.656 120.400 -0.026 0.000 2.339 88 D HA 0.060 4.700 4.640 0.000 0.000 0.217 88 D C 0.601 176.896 176.300 -0.008 0.000 1.050 88 D CA 0.051 54.045 54.000 -0.010 0.000 0.856 88 D CB -0.056 40.748 40.800 0.006 0.000 0.922 88 D HN 0.175 nan 8.370 nan 0.000 0.518 89 L N 2.130 123.341 121.223 -0.020 0.000 2.278 89 L HA 0.319 4.659 4.340 0.000 0.000 0.287 89 L C -2.457 174.404 176.870 -0.015 0.000 1.072 89 L CA -1.714 53.122 54.840 -0.007 0.000 0.819 89 L CB 0.861 42.914 42.059 -0.009 0.000 1.176 89 L HN -0.321 nan 8.230 nan 0.000 0.435 90 P HA 0.213 nan 4.420 nan 0.000 0.263 90 P C 0.608 177.904 177.300 -0.007 0.000 1.195 90 P CA 0.856 63.953 63.100 -0.005 0.000 0.762 90 P CB 0.685 32.388 31.700 0.004 0.000 0.799 91 G N 2.572 111.361 108.800 -0.018 0.000 2.175 91 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 91 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 91 G C 1.272 176.151 174.900 -0.036 0.000 0.982 91 G CA 0.505 45.594 45.100 -0.018 0.000 0.641 91 G HN 0.577 nan 8.290 nan 0.000 0.527 92 S N 0.136 115.802 115.700 -0.058 0.000 2.406 92 S HA 0.504 4.974 4.470 0.000 0.000 0.228 92 S C 1.619 176.152 174.600 -0.111 0.000 1.020 92 S CA 1.492 59.629 58.200 -0.105 0.000 0.965 92 S CB -0.123 62.987 63.200 -0.149 0.000 0.798 92 S HN 1.991 nan 8.310 nan 0.000 0.488 93 A N 0.994 123.761 122.820 -0.089 0.000 2.524 93 A HA 0.519 4.839 4.320 0.000 0.000 0.250 93 A C 1.495 179.035 177.584 -0.073 0.000 1.078 93 A CA 0.208 52.193 52.037 -0.088 0.000 0.761 93 A CB -1.055 17.903 19.000 -0.070 0.000 1.012 93 A HN 1.628 nan 8.150 nan 0.000 0.500 94 G N 1.195 109.945 108.800 -0.083 0.000 2.195 94 G HA2 -0.182 3.778 3.960 0.000 0.000 0.246 94 G HA3 -0.182 3.778 3.960 0.000 0.000 0.246 94 G C 0.209 175.077 174.900 -0.054 0.000 0.984 94 G CA 0.094 45.156 45.100 -0.063 0.000 0.633 94 G HN 1.419 nan 8.290 nan 0.000 0.525 95 V N 1.755 121.627 119.914 -0.070 0.000 2.432 95 V HA 0.489 4.609 4.120 0.000 0.000 0.271 95 V C 0.979 177.020 176.094 -0.088 0.000 1.046 95 V CA -0.318 61.953 62.300 -0.048 0.000 0.945 95 V CB 1.255 33.047 31.823 -0.051 0.000 0.992 95 V HN 0.493 nan 8.190 nan 0.000 0.471 96 R N 3.929 124.397 120.500 -0.052 0.000 2.357 96 R HA 0.548 4.888 4.340 0.000 0.000 0.296 96 R C -1.110 175.097 176.300 -0.156 0.000 1.052 96 R CA -0.351 55.643 56.100 -0.177 0.000 0.988 96 R CB 1.274 31.425 30.300 -0.249 0.000 1.025 96 R HN 0.536 nan 8.270 nan 0.000 0.469 97 V N 5.859 125.608 119.914 -0.275 0.000 2.357 97 V HA 0.248 4.368 4.120 0.000 0.000 0.284 97 V C -0.989 174.926 176.094 -0.297 0.000 1.018 97 V CA -0.643 61.543 62.300 -0.189 0.000 0.841 97 V CB 0.924 32.639 31.823 -0.182 0.000 0.991 97 V HN 0.675 nan 8.190 nan 0.000 0.437 98 Y N 5.204 125.467 120.300 -0.060 0.000 2.383 98 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 98 Y C 0.367 176.208 175.900 -0.098 0.000 0.986 98 Y CA -0.319 57.736 58.100 -0.075 0.000 1.175 98 Y CB 0.958 39.373 38.460 -0.074 0.000 1.152 98 Y HN 0.473 nan 8.280 nan 0.000 0.511 99 I N 3.397 123.986 120.570 0.031 0.000 2.354 99 I HA 0.183 4.353 4.170 0.000 0.000 0.292 99 I C -0.277 175.878 176.117 0.062 0.000 0.989 99 I CA -0.819 60.473 61.300 -0.013 0.000 1.188 99 I CB 1.297 39.332 38.000 0.057 0.000 1.342 99 I HN 0.505 nan 8.210 nan 0.000 0.457 100 D N 5.314 125.741 120.400 0.044 0.000 2.341 100 D HA 0.100 4.740 4.640 0.000 0.000 0.245 100 D C 0.259 176.598 176.300 0.065 0.000 1.106 100 D CA -0.251 53.782 54.000 0.054 0.000 0.905 100 D CB 0.922 41.745 40.800 0.038 0.000 1.202 100 D HN 0.378 nan 8.370 nan 0.000 0.426 101 R N 2.124 122.659 120.500 0.059 0.000 2.698 101 R HA 0.080 4.420 4.340 0.000 0.000 0.266 101 R C -0.109 176.223 176.300 0.054 0.000 1.026 101 R CA -0.198 55.937 56.100 0.058 0.000 1.102 101 R CB 0.383 30.710 30.300 0.045 0.000 0.978 101 R HN 0.369 nan 8.270 nan 0.000 0.436 102 S N 1.364 117.099 115.700 0.057 0.000 2.562 102 S HA -0.009 4.461 4.470 0.000 0.000 0.281 102 S C 0.500 175.123 174.600 0.039 0.000 1.333 102 S CA -0.551 57.680 58.200 0.052 0.000 1.052 102 S CB 0.608 63.839 63.200 0.051 0.000 0.884 102 S HN 0.737 nan 8.310 nan 0.000 0.506 103 D N 3.487 123.908 120.400 0.035 0.000 2.363 103 D HA 0.034 4.674 4.640 0.000 0.000 0.226 103 D C 0.529 176.843 176.300 0.023 0.000 1.020 103 D CA 0.069 54.085 54.000 0.027 0.000 0.892 103 D CB -0.213 40.601 40.800 0.024 0.000 0.900 103 D HN 0.239 nan 8.370 nan 0.000 0.531 104 L N 0.000 121.238 121.223 0.025 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.852 54.840 0.021 0.000 0.813 104 L CB 0.000 42.072 42.059 0.022 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502