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 2it9_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIKKEGPGW RIIFDSSRDN FSTLIGGETW AIELDKSEWK ILVEVVXELC DATA SEQUENCE DQYKLVKEQL XGDEDITLEL ERRPWLAILN GDQYGWNLRL ILSAXXXFNR DATA SEQUENCE GAEVYWPRHV TNNVVNAXRS XWD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.923 174.900 0.039 0.000 0.946 0 G CA 0.000 45.116 45.100 0.027 0.000 0.502 3 K N 6.236 126.578 120.400 -0.097 0.000 2.371 3 K HA 0.720 5.039 4.320 -0.002 0.000 0.251 3 K C -1.512 175.019 176.600 -0.115 0.000 0.934 3 K CA -0.810 55.407 56.287 -0.117 0.000 0.798 3 K CB 2.361 34.805 32.500 -0.094 0.000 1.204 3 K HN 0.503 nan 8.250 nan 0.000 0.427 4 K N 2.325 122.655 120.400 -0.116 0.000 2.427 4 K HA 0.287 4.606 4.320 -0.002 0.000 0.252 4 K C -1.503 174.887 176.600 -0.350 0.000 0.931 4 K CA -0.799 55.433 56.287 -0.091 0.000 0.793 4 K CB 2.324 34.895 32.500 0.118 0.000 1.211 4 K HN 0.674 nan 8.250 nan 0.000 0.426 5 E N 0.838 120.643 120.200 -0.658 0.000 2.392 5 E HA 0.649 4.998 4.350 -0.002 0.000 0.279 5 E C -1.363 174.514 176.600 -1.205 0.000 0.964 5 E CA -0.843 54.877 56.400 -1.134 0.000 0.777 5 E CB 2.083 31.447 29.700 -0.560 0.000 1.249 5 E HN 0.731 nan 8.360 nan 0.000 0.449 6 G N 1.667 109.543 108.800 -1.540 0.000 2.600 6 G HA2 0.448 4.407 3.960 -0.002 0.000 0.293 6 G HA3 0.448 4.407 3.960 -0.002 0.000 0.293 6 G C -2.960 171.609 174.900 -0.552 0.000 1.408 6 G CA -1.114 43.541 45.100 -0.742 0.000 0.782 6 G HN 0.353 nan 8.290 nan 0.000 0.482 7 P HA 0.267 nan 4.420 nan 0.000 0.257 7 P C 0.936 178.275 177.300 0.064 0.000 1.189 7 P CA 2.017 65.087 63.100 -0.049 0.000 0.780 7 P CB 0.618 32.327 31.700 0.016 0.000 0.772 8 G N 1.914 110.724 108.800 0.017 0.000 2.176 8 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.253 8 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.253 8 G C -0.366 174.675 174.900 0.236 0.000 0.979 8 G CA -0.086 45.088 45.100 0.124 0.000 0.641 8 G HN 0.626 nan 8.290 nan 0.000 0.530 9 W N -0.563 120.708 121.300 -0.048 0.000 3.146 9 W HA 0.769 5.427 4.660 -0.002 0.000 0.319 9 W C -0.588 175.892 176.519 -0.066 0.000 1.258 9 W CA -0.689 56.638 57.345 -0.030 0.000 1.189 9 W CB 0.418 29.778 29.460 -0.167 0.000 1.412 9 W HN 0.799 nan 8.180 nan 0.000 0.567 10 R N 1.339 121.919 120.500 0.134 0.000 2.692 10 R HA 0.843 5.181 4.340 -0.002 0.000 0.269 10 R C -1.995 174.454 176.300 0.248 0.000 1.030 10 R CA -1.034 55.047 56.100 -0.032 0.000 0.882 10 R CB 2.004 32.193 30.300 -0.184 0.000 1.250 10 R HN 0.510 nan 8.270 nan 0.000 0.465 11 I N 2.534 123.202 120.570 0.163 0.000 2.569 11 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 11 I C -0.799 175.273 176.117 -0.074 0.000 1.088 11 I CA -1.001 60.364 61.300 0.108 0.000 1.047 11 I CB 2.299 40.370 38.000 0.118 0.000 1.237 11 I HN 0.495 nan 8.210 nan 0.000 0.421 12 I N 5.231 125.757 120.570 -0.072 0.000 2.569 12 I HA 0.435 4.604 4.170 -0.002 0.000 0.290 12 I C -1.293 174.849 176.117 0.041 0.000 1.088 12 I CA -0.552 60.706 61.300 -0.070 0.000 1.047 12 I CB 2.201 40.199 38.000 -0.004 0.000 1.237 12 I HN 0.237 nan 8.210 nan 0.000 0.421 13 F N 3.419 123.298 119.950 -0.119 0.000 2.458 13 F HA 0.406 4.932 4.527 -0.003 0.000 0.336 13 F C 0.073 175.832 175.800 -0.069 0.000 1.114 13 F CA -1.363 56.554 58.000 -0.138 0.000 0.987 13 F CB 1.349 40.255 39.000 -0.157 0.000 1.130 13 F HN 0.342 nan 8.300 nan 0.000 0.458 14 D N 1.011 121.488 120.400 0.127 0.000 2.454 14 D HA 0.149 4.787 4.640 -0.002 0.000 0.247 14 D C 0.811 177.130 176.300 0.031 0.000 1.129 14 D CA -0.180 53.862 54.000 0.069 0.000 0.877 14 D CB 1.379 42.214 40.800 0.059 0.000 1.082 14 D HN 0.437 nan 8.370 nan 0.000 0.537 15 S N 1.650 117.366 115.700 0.026 0.000 2.507 15 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 15 S C 1.665 176.265 174.600 0.000 0.000 0.988 15 S CA 1.058 59.258 58.200 -0.001 0.000 0.944 15 S CB -0.273 62.932 63.200 0.007 0.000 0.762 15 S HN 0.350 nan 8.310 nan 0.000 0.526 16 S N 0.894 116.601 115.700 0.012 0.000 2.522 16 S HA 0.187 4.656 4.470 -0.002 0.000 0.227 16 S C 0.791 175.398 174.600 0.012 0.000 0.986 16 S CA -0.479 57.728 58.200 0.011 0.000 0.929 16 S CB -0.272 62.938 63.200 0.016 0.000 0.769 16 S HN 0.308 nan 8.310 nan 0.000 0.529 17 R N 2.153 122.662 120.500 0.015 0.000 2.340 17 R HA 0.301 4.639 4.340 -0.002 0.000 0.300 17 R C -0.153 176.144 176.300 -0.005 0.000 1.069 17 R CA -0.246 55.868 56.100 0.023 0.000 0.984 17 R CB 0.606 30.937 30.300 0.051 0.000 1.003 17 R HN 0.253 nan 8.270 nan 0.000 0.459 18 D N 0.875 121.268 120.400 -0.011 0.000 2.234 18 D HA -0.095 4.543 4.640 -0.002 0.000 0.205 18 D C 1.064 177.312 176.300 -0.087 0.000 0.962 18 D CA 1.228 55.204 54.000 -0.040 0.000 0.855 18 D CB 0.393 41.173 40.800 -0.033 0.000 0.951 18 D HN 0.434 nan 8.370 nan 0.000 0.500 19 N N -0.649 117.980 118.700 -0.118 0.000 3.039 19 N HA -0.007 4.732 4.740 -0.002 0.000 0.231 19 N C -0.511 174.807 175.510 -0.320 0.000 1.053 19 N CA 0.045 52.908 53.050 -0.311 0.000 1.191 19 N CB -0.173 38.035 38.487 -0.465 0.000 1.597 19 N HN -0.162 nan 8.380 nan 0.000 0.585 20 F N 2.190 122.156 119.950 0.026 0.000 2.626 20 F HA 0.251 4.776 4.527 -0.003 0.000 0.353 20 F C 1.465 177.283 175.800 0.031 0.000 1.230 20 F CA -0.363 57.662 58.000 0.042 0.000 1.298 20 F CB -0.034 38.996 39.000 0.049 0.000 1.670 20 F HN 0.165 nan 8.300 nan 0.000 0.633 21 S N -1.777 113.988 115.700 0.108 0.000 2.558 21 S HA 0.108 4.577 4.470 -0.002 0.000 0.217 21 S C 0.731 175.350 174.600 0.031 0.000 0.975 21 S CA -0.058 58.163 58.200 0.035 0.000 0.912 21 S CB -0.188 62.974 63.200 -0.063 0.000 0.776 21 S HN 0.289 nan 8.310 nan 0.000 0.526 22 T N 2.241 116.847 114.554 0.087 0.000 2.863 22 T HA 0.636 4.985 4.350 -0.002 0.000 0.285 22 T C -1.087 173.727 174.700 0.190 0.000 1.009 22 T CA -0.652 61.517 62.100 0.115 0.000 0.989 22 T CB 1.939 70.790 68.868 -0.028 0.000 1.004 22 T HN 0.363 nan 8.240 nan 0.000 0.455 23 L N 4.722 126.047 121.223 0.170 0.000 2.365 23 L HA 0.800 5.139 4.340 -0.002 0.000 0.273 23 L C -1.140 175.880 176.870 0.249 0.000 1.000 23 L CA -1.095 53.864 54.840 0.197 0.000 0.819 23 L CB 0.986 43.125 42.059 0.133 0.000 1.284 23 L HN 0.755 nan 8.230 nan 0.000 0.418 24 I N 1.474 122.266 120.570 0.371 0.000 2.530 24 I HA 0.941 5.109 4.170 -0.002 0.000 0.297 24 I C -0.213 176.135 176.117 0.385 0.000 1.011 24 I CA -0.545 61.056 61.300 0.503 0.000 1.107 24 I CB 1.903 40.358 38.000 0.758 0.000 1.285 24 I HN 0.623 nan 8.210 nan 0.000 0.436 25 G N 2.751 111.666 108.800 0.191 0.000 2.620 25 G HA2 0.695 4.654 3.960 -0.002 0.000 0.301 25 G HA3 0.695 4.654 3.960 -0.002 0.000 0.301 25 G C -0.777 173.701 174.900 -0.703 0.000 1.347 25 G CA -0.637 44.219 45.100 -0.407 0.000 0.971 25 G HN 1.003 nan 8.290 nan 0.000 0.488 26 G N -0.641 106.999 108.800 -1.933 0.000 2.795 26 G HA2 0.469 4.428 3.960 -0.002 0.000 0.267 26 G HA3 0.469 4.428 3.960 -0.002 0.000 0.267 26 G C 0.576 175.109 174.900 -0.612 0.000 1.362 26 G CA -0.019 44.385 45.100 -1.159 0.000 1.048 26 G HN 0.600 nan 8.290 nan 0.000 0.547 27 E N -1.334 118.716 120.200 -0.251 0.000 2.072 27 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 27 E C 1.962 178.494 176.600 -0.114 0.000 0.985 27 E CA 1.720 58.054 56.400 -0.110 0.000 0.801 27 E CB 0.048 29.759 29.700 0.018 0.000 0.750 27 E HN 0.461 nan 8.360 nan 0.000 0.452 28 T N -1.886 112.623 114.554 -0.075 0.000 3.182 28 T HA 0.169 4.518 4.350 -0.002 0.000 0.277 28 T C -0.147 174.642 174.700 0.148 0.000 1.013 28 T CA -0.771 61.362 62.100 0.055 0.000 0.900 28 T CB -0.192 68.764 68.868 0.147 0.000 1.098 28 T HN 0.319 nan 8.240 nan 0.000 0.543 29 W N -0.560 120.754 121.300 0.024 0.000 3.146 29 W HA 0.749 5.410 4.660 0.001 0.000 0.319 29 W C -2.166 174.367 176.519 0.024 0.000 1.258 29 W CA -1.792 55.558 57.345 0.008 0.000 1.189 29 W CB 1.046 30.496 29.460 -0.017 0.000 1.412 29 W HN 0.137 nan 8.180 nan 0.000 0.567 30 A N 2.893 125.920 122.820 0.345 0.000 2.547 30 A HA 0.829 5.148 4.320 -0.002 0.000 0.297 30 A C -1.384 176.408 177.584 0.346 0.000 1.056 30 A CA -0.913 51.301 52.037 0.295 0.000 0.688 30 A CB 1.697 20.751 19.000 0.090 0.000 1.282 30 A HN 1.030 nan 8.150 nan 0.000 0.400 31 I N -1.500 119.291 120.570 0.369 0.000 2.769 31 I HA 0.696 4.865 4.170 -0.002 0.000 0.298 31 I C -0.510 175.734 176.117 0.212 0.000 1.128 31 I CA -0.681 60.753 61.300 0.222 0.000 1.031 31 I CB 2.185 40.292 38.000 0.179 0.000 1.235 31 I HN 0.634 nan 8.210 nan 0.000 0.423 32 E N 5.015 125.277 120.200 0.103 0.000 2.313 32 E HA 0.659 5.007 4.350 -0.002 0.000 0.272 32 E C -1.180 175.560 176.600 0.234 0.000 1.038 32 E CA -0.729 55.755 56.400 0.139 0.000 0.863 32 E CB 2.207 31.928 29.700 0.034 0.000 1.060 32 E HN 0.458 nan 8.360 nan 0.000 0.402 33 L N 1.827 123.285 121.223 0.392 0.000 2.388 33 L HA 0.337 4.675 4.340 -0.002 0.000 0.264 33 L C -0.417 176.736 176.870 0.471 0.000 0.998 33 L CA -1.255 53.881 54.840 0.492 0.000 0.817 33 L CB 1.770 44.156 42.059 0.545 0.000 1.338 33 L HN 0.596 nan 8.230 nan 0.000 0.414 34 D N 0.692 121.320 120.400 0.381 0.000 2.387 34 D HA 0.159 4.798 4.640 -0.002 0.000 0.251 34 D C 0.580 176.983 176.300 0.171 0.000 1.141 34 D CA -0.564 53.498 54.000 0.103 0.000 0.987 34 D CB 1.026 41.738 40.800 -0.146 0.000 1.116 34 D HN 0.243 nan 8.370 nan 0.000 0.491 35 K N 0.420 120.867 120.400 0.079 0.000 2.103 35 K HA -0.100 4.218 4.320 -0.002 0.000 0.207 35 K C 2.051 178.771 176.600 0.200 0.000 1.048 35 K CA 1.076 57.439 56.287 0.128 0.000 0.930 35 K CB -0.416 32.103 32.500 0.032 0.000 0.716 35 K HN 0.422 nan 8.250 nan 0.000 0.444 36 S N 1.327 117.111 115.700 0.140 0.000 2.356 36 S HA -0.131 4.338 4.470 -0.002 0.000 0.223 36 S C 1.862 176.598 174.600 0.227 0.000 1.032 36 S CA 1.235 59.520 58.200 0.142 0.000 1.005 36 S CB -0.107 63.145 63.200 0.086 0.000 0.867 36 S HN 0.383 nan 8.310 nan 0.000 0.449 37 E N 0.299 120.671 120.200 0.286 0.000 2.077 37 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 37 E C 1.796 178.778 176.600 0.636 0.000 0.989 37 E CA 0.892 57.574 56.400 0.470 0.000 0.800 37 E CB -0.173 29.768 29.700 0.402 0.000 0.746 37 E HN 0.668 nan 8.360 nan 0.000 0.452 38 W N 2.567 124.062 121.300 0.326 0.000 2.354 38 W HA -0.244 4.414 4.660 -0.002 0.000 0.315 38 W C 2.089 178.712 176.519 0.173 0.000 1.206 38 W CA 1.518 59.018 57.345 0.258 0.000 1.290 38 W CB -0.175 29.405 29.460 0.200 0.000 1.152 38 W HN -0.048 nan 8.180 nan 0.000 0.489 39 K N 0.450 120.879 120.400 0.049 0.000 2.020 39 K HA -0.247 4.071 4.320 -0.002 0.000 0.212 39 K C 2.087 178.615 176.600 -0.121 0.000 1.050 39 K CA 2.489 58.723 56.287 -0.089 0.000 0.929 39 K CB -0.641 31.892 32.500 0.055 0.000 0.714 39 K HN 0.211 nan 8.250 nan 0.000 0.443 40 I N 0.966 121.552 120.570 0.027 0.000 2.252 40 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 40 I C 2.368 178.392 176.117 -0.155 0.000 1.102 40 I CA 0.470 61.797 61.300 0.045 0.000 1.385 40 I CB -0.283 37.868 38.000 0.251 0.000 1.064 40 I HN 0.240 nan 8.210 nan 0.000 0.414 41 L N 0.786 121.810 121.223 -0.333 0.000 1.990 41 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 41 L C 2.437 178.972 176.870 -0.560 0.000 1.072 41 L CA 1.964 56.318 54.840 -0.811 0.000 0.755 41 L CB -0.611 40.961 42.059 -0.812 0.000 0.889 41 L HN -0.005 nan 8.230 nan 0.000 0.432 42 V N -0.297 119.263 119.914 -0.591 0.000 2.343 42 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 42 V C 2.511 178.426 176.094 -0.297 0.000 1.051 42 V CA 2.034 64.029 62.300 -0.509 0.000 1.036 42 V CB -0.739 30.690 31.823 -0.657 0.000 0.654 42 V HN 0.519 nan 8.190 nan 0.000 0.451 43 E N -0.201 119.856 120.200 -0.239 0.000 2.110 43 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 43 E C 2.256 178.776 176.600 -0.134 0.000 0.988 43 E CA 1.370 57.682 56.400 -0.147 0.000 0.804 43 E CB -0.175 29.467 29.700 -0.097 0.000 0.745 43 E HN 0.450 nan 8.360 nan 0.000 0.458 44 V N 1.148 120.965 119.914 -0.162 0.000 2.307 44 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 44 V C 1.493 177.505 176.094 -0.137 0.000 1.045 44 V CA 0.787 63.009 62.300 -0.131 0.000 1.024 44 V CB -0.146 31.590 31.823 -0.145 0.000 0.651 44 V HN 0.019 nan 8.190 nan 0.000 0.449 48 L N 1.485 122.624 121.223 -0.139 0.000 2.027 48 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 48 L C 2.754 179.451 176.870 -0.289 0.000 1.074 48 L CA 1.587 56.316 54.840 -0.186 0.000 0.745 48 L CB -0.475 41.471 42.059 -0.190 0.000 0.898 48 L HN 0.485 nan 8.230 nan 0.000 0.433 49 C N 0.501 119.590 119.300 -0.353 0.000 2.413 49 C HA -0.216 4.243 4.460 -0.002 0.000 0.276 49 C C 2.493 177.360 174.990 -0.204 0.000 1.236 49 C CA 1.471 60.235 59.018 -0.425 0.000 1.735 49 C CB -0.757 26.827 27.740 -0.260 0.000 2.031 49 C HN 0.546 nan 8.230 nan 0.000 0.474 50 D N -0.387 119.929 120.400 -0.140 0.000 2.117 50 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 50 D C 2.184 178.420 176.300 -0.107 0.000 0.987 50 D CA 1.413 55.353 54.000 -0.101 0.000 0.829 50 D CB -0.694 40.057 40.800 -0.081 0.000 0.961 50 D HN 0.719 nan 8.370 nan 0.000 0.460 51 Q N -0.782 118.954 119.800 -0.108 0.000 2.084 51 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 51 Q C 2.198 178.132 176.000 -0.109 0.000 0.978 51 Q CA 1.087 56.832 55.803 -0.097 0.000 0.844 51 Q CB -0.203 28.486 28.738 -0.081 0.000 0.898 51 Q HN 0.392 nan 8.270 nan 0.000 0.426 52 Y N 1.217 121.364 120.300 -0.256 0.000 2.128 52 Y HA -0.245 4.304 4.550 -0.002 0.000 0.284 52 Y C 1.823 177.593 175.900 -0.215 0.000 1.154 52 Y CA 1.760 59.691 58.100 -0.282 0.000 1.149 52 Y CB -0.054 38.104 38.460 -0.504 0.000 0.976 52 Y HN -0.040 nan 8.280 nan 0.000 0.505 53 K N 0.556 120.750 120.400 -0.343 0.000 2.211 53 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 53 K C 2.135 178.550 176.600 -0.308 0.000 1.047 53 K CA 1.445 57.517 56.287 -0.360 0.000 0.935 53 K CB -0.625 31.796 32.500 -0.131 0.000 0.728 53 K HN 0.464 nan 8.250 nan 0.000 0.452 54 L N 0.085 121.169 121.223 -0.231 0.000 2.023 54 L HA -0.130 4.209 4.340 -0.002 0.000 0.205 54 L C 2.426 179.176 176.870 -0.200 0.000 1.073 54 L CA 0.676 55.411 54.840 -0.175 0.000 0.745 54 L CB -0.684 41.302 42.059 -0.122 0.000 0.900 54 L HN -0.152 nan 8.230 nan 0.000 0.435 55 V N 0.588 120.371 119.914 -0.218 0.000 2.324 55 V HA -0.367 3.752 4.120 -0.002 0.000 0.250 55 V C 2.576 178.519 176.094 -0.252 0.000 1.060 55 V CA 2.130 64.313 62.300 -0.195 0.000 1.042 55 V CB -0.673 31.058 31.823 -0.153 0.000 0.650 55 V HN 0.495 nan 8.190 nan 0.000 0.450 56 K N -0.047 120.091 120.400 -0.437 0.000 2.293 56 K HA -0.245 4.074 4.320 -0.002 0.000 0.204 56 K C 1.711 178.153 176.600 -0.263 0.000 1.045 56 K CA 1.646 57.659 56.287 -0.456 0.000 0.933 56 K CB -0.014 32.032 32.500 -0.757 0.000 0.736 56 K HN 0.486 nan 8.250 nan 0.000 0.463 57 E N -0.648 119.429 120.200 -0.205 0.000 2.442 57 E HA -0.076 4.272 4.350 -0.002 0.000 0.195 57 E C 1.920 178.455 176.600 -0.108 0.000 1.030 57 E CA 0.944 57.260 56.400 -0.139 0.000 0.869 57 E CB 0.244 29.875 29.700 -0.114 0.000 0.857 57 E HN 0.606 nan 8.360 nan 0.000 0.505 58 Q N 0.465 120.199 119.800 -0.110 0.000 2.319 58 Q HA 0.286 4.624 4.340 -0.002 0.000 0.209 58 Q C 1.422 177.377 176.000 -0.075 0.000 0.884 58 Q CA 0.138 55.893 55.803 -0.080 0.000 0.938 58 Q CB -0.158 28.539 28.738 -0.069 0.000 1.098 58 Q HN 0.182 nan 8.270 nan 0.000 0.517 62 D N 0.053 120.531 120.400 0.130 0.000 2.328 62 D HA 0.387 5.026 4.640 -0.002 0.000 0.221 62 D C 0.825 177.184 176.300 0.099 0.000 1.072 62 D CA 0.765 54.855 54.000 0.149 0.000 0.850 62 D CB 0.070 40.942 40.800 0.120 0.000 0.922 62 D HN 0.558 nan 8.370 nan 0.000 0.516 63 E N 1.088 121.325 120.200 0.060 0.000 2.502 63 E HA 0.232 4.580 4.350 -0.002 0.000 0.261 63 E C -0.586 176.045 176.600 0.052 0.000 0.974 63 E CA 0.245 56.670 56.400 0.042 0.000 0.936 63 E CB 0.434 30.144 29.700 0.016 0.000 0.926 63 E HN 0.658 nan 8.360 nan 0.000 0.459 64 D N 3.004 123.439 120.400 0.059 0.000 2.450 64 D HA 0.558 5.196 4.640 -0.002 0.000 0.238 64 D C -1.037 175.304 176.300 0.067 0.000 1.020 64 D CA -0.749 53.298 54.000 0.078 0.000 1.010 64 D CB 1.177 42.031 40.800 0.089 0.000 1.342 64 D HN 0.302 nan 8.370 nan 0.000 0.530 65 I N -0.950 119.674 120.570 0.090 0.000 2.769 65 I HA 0.543 4.712 4.170 -0.002 0.000 0.298 65 I C -1.415 174.750 176.117 0.079 0.000 1.128 65 I CA -0.150 61.196 61.300 0.077 0.000 1.031 65 I CB 2.503 40.555 38.000 0.086 0.000 1.235 65 I HN 0.555 nan 8.210 nan 0.000 0.423 66 T N 7.423 122.011 114.554 0.056 0.000 2.848 66 T HA 0.685 5.033 4.350 -0.002 0.000 0.285 66 T C -0.895 173.825 174.700 0.033 0.000 0.995 66 T CA -0.434 61.696 62.100 0.050 0.000 0.970 66 T CB 1.006 69.902 68.868 0.046 0.000 0.976 66 T HN 0.383 nan 8.240 nan 0.000 0.441 67 L N 2.742 123.980 121.223 0.024 0.000 2.409 67 L HA 0.595 4.934 4.340 -0.002 0.000 0.272 67 L C -0.164 176.713 176.870 0.011 0.000 0.980 67 L CA -0.737 54.107 54.840 0.006 0.000 0.826 67 L CB 2.218 44.265 42.059 -0.019 0.000 1.268 67 L HN 0.597 nan 8.230 nan 0.000 0.407 68 E N 3.631 123.839 120.200 0.013 0.000 2.222 68 E HA 0.626 4.974 4.350 -0.002 0.000 0.267 68 E C -1.859 174.752 176.600 0.018 0.000 0.884 68 E CA -0.821 55.593 56.400 0.023 0.000 0.764 68 E CB 2.574 32.291 29.700 0.029 0.000 1.169 68 E HN 0.406 nan 8.360 nan 0.000 0.413 69 L N 3.626 124.864 121.223 0.026 0.000 2.439 69 L HA 0.437 4.776 4.340 -0.002 0.000 0.270 69 L C -1.511 175.390 176.870 0.053 0.000 0.972 69 L CA -0.283 54.572 54.840 0.025 0.000 0.836 69 L CB 1.890 43.952 42.059 0.005 0.000 1.255 69 L HN 0.658 nan 8.230 nan 0.000 0.404 70 E N 4.919 125.152 120.200 0.054 0.000 2.145 70 E HA 0.565 4.914 4.350 -0.002 0.000 0.270 70 E C -1.137 175.508 176.600 0.074 0.000 0.906 70 E CA -0.646 55.800 56.400 0.076 0.000 0.761 70 E CB 0.993 30.729 29.700 0.058 0.000 1.116 70 E HN 0.633 nan 8.360 nan 0.000 0.408 71 R N 2.550 123.117 120.500 0.112 0.000 2.521 71 R HA 0.239 4.577 4.340 -0.002 0.000 0.295 71 R C -0.815 175.569 176.300 0.139 0.000 1.183 71 R CA -0.823 55.338 56.100 0.103 0.000 0.957 71 R CB 1.484 31.842 30.300 0.096 0.000 1.171 71 R HN 0.303 nan 8.270 nan 0.000 0.494 72 R N 2.207 122.756 120.500 0.083 0.000 2.566 72 R HA 0.007 4.346 4.340 -0.002 0.000 0.273 72 R C -1.452 174.883 176.300 0.058 0.000 0.981 72 R CA -0.444 55.684 56.100 0.047 0.000 1.091 72 R CB -0.274 30.036 30.300 0.016 0.000 0.924 72 R HN 0.573 nan 8.270 nan 0.000 0.411 73 P HA 0.075 nan 4.420 nan 0.000 0.257 73 P C -0.841 176.291 177.300 -0.280 0.000 1.325 73 P CA 0.075 63.062 63.100 -0.189 0.000 0.850 73 P CB 0.253 31.763 31.700 -0.316 0.000 1.324 74 W N 0.794 122.106 121.300 0.021 0.000 2.551 74 W HA 0.473 5.132 4.660 -0.002 0.000 0.330 74 W C -0.149 176.376 176.519 0.011 0.000 1.063 74 W CA -0.858 56.498 57.345 0.018 0.000 1.222 74 W CB 1.713 31.188 29.460 0.025 0.000 1.349 74 W HN -0.245 nan 8.180 nan 0.000 0.536 75 L N 3.896 125.296 121.223 0.294 0.000 2.343 75 L HA 0.822 5.160 4.340 -0.002 0.000 0.278 75 L C -1.031 175.951 176.870 0.186 0.000 0.996 75 L CA -0.451 54.494 54.840 0.176 0.000 0.831 75 L CB 0.622 42.739 42.059 0.098 0.000 1.232 75 L HN 0.563 nan 8.230 nan 0.000 0.413 76 A N 6.263 129.165 122.820 0.136 0.000 2.342 76 A HA 0.837 5.156 4.320 -0.002 0.000 0.323 76 A C -0.886 176.747 177.584 0.080 0.000 1.125 76 A CA -0.547 51.555 52.037 0.108 0.000 0.785 76 A CB 1.219 20.257 19.000 0.063 0.000 1.221 76 A HN 0.702 nan 8.150 nan 0.000 0.463 77 I N 2.583 123.209 120.570 0.093 0.000 2.439 77 I HA 0.346 4.515 4.170 -0.002 0.000 0.285 77 I C -0.672 175.511 176.117 0.110 0.000 1.021 77 I CA -0.266 61.086 61.300 0.086 0.000 1.091 77 I CB 1.729 39.780 38.000 0.086 0.000 1.242 77 I HN 0.645 nan 8.210 nan 0.000 0.439 78 L N 7.328 128.598 121.223 0.078 0.000 2.295 78 L HA 0.574 4.913 4.340 -0.002 0.000 0.285 78 L C -0.923 175.997 176.870 0.083 0.000 1.035 78 L CA -0.233 54.662 54.840 0.091 0.000 0.806 78 L CB 0.786 42.816 42.059 -0.048 0.000 1.214 78 L HN 0.591 nan 8.230 nan 0.000 0.426 79 N N 3.749 122.523 118.700 0.124 0.000 2.354 79 N HA 0.692 5.430 4.740 -0.002 0.000 0.287 79 N C -0.667 174.913 175.510 0.117 0.000 1.016 79 N CA -0.287 52.830 53.050 0.112 0.000 0.871 79 N CB 2.238 40.800 38.487 0.125 0.000 1.299 79 N HN 0.868 nan 8.380 nan 0.000 0.482 80 G N 0.795 109.667 108.800 0.120 0.000 2.606 80 G HA2 0.520 4.479 3.960 -0.002 0.000 0.300 80 G HA3 0.520 4.479 3.960 -0.002 0.000 0.300 80 G C -1.683 173.345 174.900 0.213 0.000 1.360 80 G CA -0.448 44.745 45.100 0.156 0.000 0.783 80 G HN 0.541 nan 8.290 nan 0.000 0.484 81 D N -2.943 117.613 120.400 0.261 0.000 2.867 81 D HA 0.235 4.874 4.640 -0.002 0.000 0.308 81 D C 1.264 177.662 176.300 0.164 0.000 1.202 81 D CA -0.241 53.873 54.000 0.189 0.000 1.035 81 D CB 0.266 41.172 40.800 0.177 0.000 1.427 81 D HN 0.551 nan 8.370 nan 0.000 0.570 82 Q N -1.111 118.618 119.800 -0.118 0.000 2.364 82 Q HA -0.131 4.208 4.340 -0.002 0.000 0.207 82 Q C 0.524 176.359 176.000 -0.274 0.000 0.970 82 Q CA 1.377 56.999 55.803 -0.301 0.000 0.888 82 Q CB -0.492 27.914 28.738 -0.553 0.000 0.951 82 Q HN 0.547 nan 8.270 nan 0.000 0.469 83 Y N 0.133 120.550 120.300 0.194 0.000 2.497 83 Y HA 0.474 5.023 4.550 -0.002 0.000 0.265 83 Y C 1.139 177.177 175.900 0.231 0.000 1.111 83 Y CA 0.170 58.389 58.100 0.198 0.000 1.288 83 Y CB 1.126 39.686 38.460 0.166 0.000 1.082 83 Y HN 0.261 nan 8.280 nan 0.000 0.536 84 G N -1.145 107.853 108.800 0.329 0.000 2.315 84 G HA2 0.352 4.311 3.960 -0.002 0.000 0.294 84 G HA3 0.352 4.311 3.960 -0.002 0.000 0.294 84 G C -2.197 172.764 174.900 0.102 0.000 1.300 84 G CA -0.783 44.408 45.100 0.151 0.000 0.843 84 G HN 0.102 nan 8.290 nan 0.000 0.527 85 W N 0.504 121.603 121.300 -0.336 0.000 3.213 85 W HA 0.671 5.329 4.660 -0.003 0.000 0.318 85 W C -1.129 175.224 176.519 -0.277 0.000 1.248 85 W CA -1.178 55.944 57.345 -0.373 0.000 1.187 85 W CB 0.821 29.846 29.460 -0.726 0.000 1.403 85 W HN 0.913 nan 8.180 nan 0.000 0.556 86 N N 1.261 119.945 118.700 -0.027 0.000 2.471 86 N HA 0.794 5.533 4.740 -0.002 0.000 0.288 86 N C -1.910 173.642 175.510 0.069 0.000 1.220 86 N CA -0.831 52.133 53.050 -0.143 0.000 0.893 86 N CB 2.042 40.498 38.487 -0.052 0.000 1.256 86 N HN 0.504 nan 8.380 nan 0.000 0.534 87 L N -0.901 120.287 121.223 -0.058 0.000 2.476 87 L HA 0.501 4.840 4.340 -0.002 0.000 0.269 87 L C -0.994 175.940 176.870 0.108 0.000 0.965 87 L CA -0.477 54.449 54.840 0.142 0.000 0.845 87 L CB 1.603 43.840 42.059 0.296 0.000 1.259 87 L HN 0.803 nan 8.230 nan 0.000 0.403 88 R N 5.103 125.722 120.500 0.198 0.000 2.393 88 R HA 0.774 5.113 4.340 -0.002 0.000 0.310 88 R C -1.764 174.603 176.300 0.111 0.000 0.968 88 R CA -0.594 55.623 56.100 0.195 0.000 0.867 88 R CB 1.019 31.444 30.300 0.208 0.000 1.124 88 R HN 0.753 nan 8.270 nan 0.000 0.450 89 L N 5.739 126.994 121.223 0.054 0.000 2.362 89 L HA 0.520 4.859 4.340 -0.002 0.000 0.275 89 L C -0.714 176.232 176.870 0.126 0.000 0.998 89 L CA -1.059 53.862 54.840 0.135 0.000 0.820 89 L CB 2.035 44.186 42.059 0.154 0.000 1.270 89 L HN 0.508 nan 8.230 nan 0.000 0.415 90 I N 4.586 125.264 120.570 0.179 0.000 2.382 90 I HA 0.315 4.483 4.170 -0.002 0.000 0.286 90 I C -0.529 175.601 176.117 0.021 0.000 1.002 90 I CA -0.624 60.714 61.300 0.063 0.000 1.135 90 I CB 1.734 39.751 38.000 0.029 0.000 1.288 90 I HN 0.347 nan 8.210 nan 0.000 0.448 91 L N 6.162 127.284 121.223 -0.168 0.000 2.280 91 L HA 0.478 4.816 4.340 -0.002 0.000 0.287 91 L C 0.253 176.941 176.870 -0.304 0.000 1.023 91 L CA 0.344 54.889 54.840 -0.490 0.000 0.819 91 L CB 1.315 42.957 42.059 -0.694 0.000 1.212 91 L HN 0.522 nan 8.230 nan 0.000 0.420 92 S N 2.995 118.530 115.700 -0.274 0.000 2.601 92 S HA 0.796 5.265 4.470 -0.002 0.000 0.271 92 S C 0.279 174.789 174.600 -0.150 0.000 1.305 92 S CA -0.202 57.900 58.200 -0.163 0.000 1.022 92 S CB 1.310 64.443 63.200 -0.113 0.000 0.940 92 S HN 0.909 nan 8.310 nan 0.000 0.525 98 N N 2.172 120.892 118.700 0.033 0.000 2.482 98 N HA 0.229 4.968 4.740 -0.002 0.000 0.260 98 N C 0.183 175.699 175.510 0.010 0.000 1.236 98 N CA -0.276 52.821 53.050 0.078 0.000 0.938 98 N CB 0.617 39.184 38.487 0.133 0.000 1.128 98 N HN 0.767 nan 8.380 nan 0.000 0.448 99 R N 0.458 120.953 120.500 -0.009 0.000 2.523 99 R HA 0.019 4.357 4.340 -0.002 0.000 0.281 99 R C 0.330 176.582 176.300 -0.079 0.000 0.969 99 R CA 0.127 56.195 56.100 -0.054 0.000 1.093 99 R CB -0.127 30.123 30.300 -0.084 0.000 0.917 99 R HN 0.618 nan 8.270 nan 0.000 0.408 100 G N 1.710 110.462 108.800 -0.081 0.000 2.507 100 G HA2 0.534 4.493 3.960 -0.002 0.000 0.271 100 G HA3 0.534 4.493 3.960 -0.002 0.000 0.271 100 G C -1.108 173.728 174.900 -0.107 0.000 1.189 100 G CA -0.001 45.036 45.100 -0.105 0.000 0.859 100 G HN 0.849 nan 8.290 nan 0.000 0.542 101 A N 0.917 123.660 122.820 -0.129 0.000 2.599 101 A HA 0.815 5.134 4.320 -0.002 0.000 0.290 101 A C -0.989 176.513 177.584 -0.137 0.000 1.101 101 A CA -0.781 51.181 52.037 -0.126 0.000 0.674 101 A CB 1.513 20.441 19.000 -0.121 0.000 1.277 101 A HN 0.628 nan 8.150 nan 0.000 0.419 102 E N -0.241 119.857 120.200 -0.169 0.000 2.290 102 E HA 0.569 4.917 4.350 -0.002 0.000 0.274 102 E C -1.018 175.365 176.600 -0.363 0.000 0.889 102 E CA -0.846 55.442 56.400 -0.186 0.000 0.760 102 E CB 2.509 32.129 29.700 -0.134 0.000 1.206 102 E HN 1.096 nan 8.360 nan 0.000 0.419 103 V N -0.207 119.417 119.914 -0.484 0.000 3.160 103 V HA 0.739 4.857 4.120 -0.002 0.000 0.310 103 V C -1.583 174.143 176.094 -0.613 0.000 1.181 103 V CA -0.865 60.824 62.300 -1.018 0.000 1.047 103 V CB 1.998 32.657 31.823 -1.941 0.000 1.068 103 V HN 0.789 nan 8.190 nan 0.000 0.441 104 Y N 0.619 120.444 120.300 -0.792 0.000 2.482 104 Y HA 0.707 5.256 4.550 -0.002 0.000 0.334 104 Y C -2.063 173.865 175.900 0.047 0.000 1.091 104 Y CA -0.906 57.056 58.100 -0.230 0.000 1.027 104 Y CB 1.989 40.387 38.460 -0.103 0.000 1.306 104 Y HN 0.858 nan 8.280 nan 0.000 0.446 105 W N 7.869 128.930 121.300 -0.398 0.000 2.587 105 W HA 0.410 5.069 4.660 -0.001 0.000 0.324 105 W C -2.593 173.386 176.519 -0.899 0.000 1.040 105 W CA -1.976 55.143 57.345 -0.377 0.000 1.222 105 W CB 1.990 31.334 29.460 -0.193 0.000 1.381 105 W HN 0.414 nan 8.180 nan 0.000 0.483 106 P HA 0.290 nan 4.420 nan 0.000 0.282 106 P C -0.091 177.031 177.300 -0.297 0.000 1.287 106 P CA -0.419 62.523 63.100 -0.264 0.000 0.792 106 P CB 1.245 32.988 31.700 0.072 0.000 1.163 107 R N -0.029 120.300 120.500 -0.284 0.000 2.697 107 R HA -0.022 4.317 4.340 -0.002 0.000 0.265 107 R C 0.899 176.888 176.300 -0.519 0.000 1.009 107 R CA 0.631 56.405 56.100 -0.542 0.000 1.099 107 R CB -0.493 29.449 30.300 -0.597 0.000 0.965 107 R HN 0.718 nan 8.270 nan 0.000 0.428 108 H N -1.350 117.530 119.070 -0.317 0.000 4.778 108 H HA -0.226 4.329 4.556 -0.001 0.000 0.078 108 H C 1.596 176.753 175.328 -0.286 0.000 0.593 108 H CA 1.565 57.474 56.048 -0.230 0.000 1.029 108 H CB -1.474 28.228 29.762 -0.100 0.000 0.441 108 H HN 0.415 nan 8.280 nan 0.000 0.772 109 V N 2.319 122.132 119.914 -0.170 0.000 2.324 109 V HA -0.291 3.827 4.120 -0.002 0.000 0.250 109 V C 2.772 178.506 176.094 -0.600 0.000 1.060 109 V CA 3.305 65.454 62.300 -0.250 0.000 1.042 109 V CB -1.011 30.765 31.823 -0.077 0.000 0.650 109 V HN 0.848 nan 8.190 nan 0.000 0.450 110 T N -1.175 112.947 114.554 -0.720 0.000 2.699 110 T HA -0.285 4.064 4.350 -0.002 0.000 0.268 110 T C 1.732 175.942 174.700 -0.817 0.000 1.036 110 T CA 1.852 63.345 62.100 -1.011 0.000 1.147 110 T CB -0.615 67.173 68.868 -1.799 0.000 0.862 110 T HN 0.448 nan 8.240 nan 0.000 0.446 111 N N 2.106 120.433 118.700 -0.621 0.000 2.166 111 N HA -0.069 4.670 4.740 -0.002 0.000 0.186 111 N C 1.808 177.103 175.510 -0.359 0.000 1.019 111 N CA 1.227 54.103 53.050 -0.290 0.000 0.856 111 N CB -0.503 37.910 38.487 -0.124 0.000 0.993 111 N HN 0.529 nan 8.380 nan 0.000 0.426 112 N N 0.621 119.006 118.700 -0.524 0.000 2.216 112 N HA -0.048 4.691 4.740 -0.002 0.000 0.183 112 N C 1.911 176.718 175.510 -1.171 0.000 1.017 112 N CA 0.482 53.125 53.050 -0.678 0.000 0.861 112 N CB -0.335 37.836 38.487 -0.527 0.000 0.986 112 N HN 0.032 nan 8.380 nan 0.000 0.428 113 V N 1.261 120.344 119.914 -1.385 0.000 2.343 113 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 113 V C 2.515 178.184 176.094 -0.709 0.000 1.051 113 V CA 1.138 62.646 62.300 -1.320 0.000 1.036 113 V CB -0.469 30.472 31.823 -1.470 0.000 0.654 113 V HN 0.034 nan 8.190 nan 0.000 0.451 114 V N 0.627 120.247 119.914 -0.490 0.000 2.295 114 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 114 V C 2.363 178.340 176.094 -0.195 0.000 1.049 114 V CA 2.234 64.397 62.300 -0.228 0.000 1.024 114 V CB -0.879 30.922 31.823 -0.038 0.000 0.648 114 V HN 0.570 nan 8.190 nan 0.000 0.447 115 N N 0.425 118.993 118.700 -0.221 0.000 2.104 115 N HA -0.075 4.663 4.740 -0.002 0.000 0.190 115 N C 0.990 176.426 175.510 -0.123 0.000 1.024 115 N CA 1.281 54.244 53.050 -0.144 0.000 0.853 115 N CB -0.537 37.871 38.487 -0.131 0.000 1.008 115 N HN 0.549 nan 8.380 nan 0.000 0.424 122 D N 0.000 120.440 120.400 0.066 0.000 6.856 122 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 122 D CA 0.000 54.028 54.000 0.046 0.000 0.868 122 D CB 0.000 40.824 40.800 0.040 0.000 0.688 122 D HN 0.000 nan 8.370 nan 0.000 0.683