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 2nmm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVADLALIPD VDIDSDGVFK YVLIRVHSAP XXXXXXXESK EIVRGYKWAE DATA SEQUENCE YHADIYDKVS GDXQKQGCDC ECLGGGRISH QSQDKKIHVY GYSXAYGPAQ DATA SEQUENCE HAISTEKIKA KYPDYEVTWA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 V N -0.900 119.016 119.914 0.004 0.000 2.432 3 V HA 0.876 4.995 4.120 -0.001 0.000 0.275 3 V C 0.380 176.475 176.094 0.001 0.000 1.043 3 V CA -0.087 62.214 62.300 0.003 0.000 0.925 3 V CB 0.973 32.796 31.823 0.000 0.000 0.985 3 V HN 1.470 nan 8.190 nan 0.000 0.466 4 A N 3.645 126.466 122.820 0.001 0.000 2.274 4 A HA 0.535 4.854 4.320 -0.001 0.000 0.309 4 A C -0.123 177.456 177.584 -0.008 0.000 1.226 4 A CA -0.450 51.586 52.037 -0.001 0.000 0.853 4 A CB 0.655 19.657 19.000 0.003 0.000 1.146 4 A HN 0.921 nan 8.150 nan 0.000 0.518 5 D N 2.993 123.389 120.400 -0.007 0.000 2.359 5 D HA 0.302 4.942 4.640 -0.001 0.000 0.230 5 D C 0.541 176.834 176.300 -0.012 0.000 1.118 5 D CA -0.391 53.603 54.000 -0.011 0.000 0.844 5 D CB 1.124 41.919 40.800 -0.008 0.000 1.059 5 D HN 0.275 nan 8.370 nan 0.000 0.493 6 L N 3.821 125.032 121.223 -0.018 0.000 2.201 6 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 6 L C 2.481 179.343 176.870 -0.014 0.000 1.105 6 L CA 1.016 55.844 54.840 -0.019 0.000 0.775 6 L CB -0.845 41.195 42.059 -0.031 0.000 0.913 6 L HN 0.530 nan 8.230 nan 0.000 0.440 7 A N -1.115 121.697 122.820 -0.014 0.000 2.178 7 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 7 A C 2.201 179.780 177.584 -0.008 0.000 1.157 7 A CA 1.160 53.190 52.037 -0.012 0.000 0.689 7 A CB -0.577 18.416 19.000 -0.011 0.000 0.787 7 A HN 0.426 nan 8.150 nan 0.000 0.465 8 L N -1.199 120.020 121.223 -0.006 0.000 2.416 8 L HA 0.183 4.523 4.340 -0.001 0.000 0.216 8 L C -0.230 176.641 176.870 0.002 0.000 1.098 8 L CA -0.165 54.674 54.840 -0.002 0.000 0.840 8 L CB 0.012 42.070 42.059 -0.002 0.000 0.981 8 L HN 0.172 nan 8.230 nan 0.000 0.462 9 I N 2.262 122.833 120.570 0.003 0.000 2.337 9 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 9 I C -1.848 174.275 176.117 0.010 0.000 1.046 9 I CA -2.326 58.980 61.300 0.010 0.000 1.324 9 I CB 0.348 38.354 38.000 0.010 0.000 1.409 9 I HN -0.149 nan 8.210 nan 0.000 0.494 10 P HA 0.061 nan 4.420 nan 0.000 0.268 10 P C -0.248 177.061 177.300 0.015 0.000 1.205 10 P CA 0.001 63.108 63.100 0.012 0.000 0.771 10 P CB 1.057 32.769 31.700 0.020 0.000 0.858 11 D N 0.981 121.382 120.400 0.002 0.000 2.117 11 D HA -0.054 4.585 4.640 -0.001 0.000 0.198 11 D C 0.336 176.647 176.300 0.018 0.000 0.982 11 D CA 1.418 55.421 54.000 0.006 0.000 0.828 11 D CB 0.032 40.827 40.800 -0.008 0.000 0.967 11 D HN 0.135 nan 8.370 nan 0.000 0.464 12 V N 0.715 120.639 119.914 0.016 0.000 2.487 12 V HA 0.326 4.445 4.120 -0.001 0.000 0.298 12 V C -0.890 175.240 176.094 0.060 0.000 1.028 12 V CA -0.792 61.532 62.300 0.040 0.000 0.860 12 V CB 2.070 33.927 31.823 0.056 0.000 0.991 12 V HN -0.027 nan 8.190 nan 0.000 0.427 13 D N 4.244 124.682 120.400 0.063 0.000 2.358 13 D HA 0.535 5.174 4.640 -0.001 0.000 0.253 13 D C -1.474 174.827 176.300 0.002 0.000 1.288 13 D CA -0.103 53.952 54.000 0.092 0.000 0.950 13 D CB 1.673 42.566 40.800 0.154 0.000 1.197 13 D HN 0.363 nan 8.370 nan 0.000 0.550 14 I N 2.263 122.856 120.570 0.038 0.000 2.769 14 I HA 0.237 4.406 4.170 -0.001 0.000 0.298 14 I C -0.084 175.953 176.117 -0.132 0.000 1.128 14 I CA -0.540 60.713 61.300 -0.079 0.000 1.031 14 I CB 2.075 40.138 38.000 0.105 0.000 1.235 14 I HN 0.125 nan 8.210 nan 0.000 0.423 15 D N 1.734 121.826 120.400 -0.514 0.000 2.352 15 D HA 0.218 4.857 4.640 -0.001 0.000 0.238 15 D C 0.452 176.541 176.300 -0.352 0.000 1.286 15 D CA 0.553 54.256 54.000 -0.495 0.000 0.923 15 D CB 0.677 40.951 40.800 -0.876 0.000 1.146 15 D HN 0.487 nan 8.370 nan 0.000 0.471 16 S N -1.343 114.148 115.700 -0.349 0.000 2.749 16 S HA 0.169 4.639 4.470 -0.001 0.000 0.246 16 S C 0.408 174.704 174.600 -0.508 0.000 1.023 16 S CA -0.361 57.404 58.200 -0.725 0.000 1.012 16 S CB 0.394 63.334 63.200 -0.434 0.000 0.942 16 S HN 0.465 nan 8.310 nan 0.000 0.531 17 D N 0.623 120.970 120.400 -0.088 0.000 2.680 17 D HA 0.359 4.998 4.640 -0.001 0.000 0.295 17 D C 1.074 177.485 176.300 0.184 0.000 1.097 17 D CA 0.790 54.833 54.000 0.071 0.000 0.952 17 D CB 0.349 41.179 40.800 0.051 0.000 1.491 17 D HN 0.382 nan 8.370 nan 0.000 0.486 18 G N -0.056 108.897 108.800 0.255 0.000 3.259 18 G HA2 0.494 4.454 3.960 -0.001 0.000 0.178 18 G HA3 0.494 4.454 3.960 -0.001 0.000 0.178 18 G C -1.177 173.816 174.900 0.155 0.000 1.129 18 G CA -0.270 44.948 45.100 0.197 0.000 0.816 18 G HN 0.051 nan 8.290 nan 0.000 0.634 19 V N 1.265 121.231 119.914 0.088 0.000 2.465 19 V HA 0.640 4.760 4.120 -0.001 0.000 0.279 19 V C -0.663 175.455 176.094 0.041 0.000 1.045 19 V CA -0.130 62.139 62.300 -0.051 0.000 0.938 19 V CB -0.136 31.700 31.823 0.022 0.000 0.986 19 V HN 0.570 nan 8.190 nan 0.000 0.467 20 F N 1.641 121.586 119.950 -0.007 0.000 2.645 20 F HA 0.721 5.248 4.527 -0.001 0.000 0.310 20 F C -0.524 175.222 175.800 -0.090 0.000 1.102 20 F CA -1.628 56.328 58.000 -0.073 0.000 0.952 20 F CB 1.338 40.282 39.000 -0.095 0.000 1.326 20 F HN 0.202 nan 8.300 nan 0.000 0.456 21 K N 1.370 121.796 120.400 0.042 0.000 2.185 21 K HA 0.435 4.755 4.320 -0.001 0.000 0.271 21 K C -1.336 175.334 176.600 0.117 0.000 1.013 21 K CA -0.544 55.700 56.287 -0.071 0.000 0.943 21 K CB 1.109 33.275 32.500 -0.556 0.000 0.998 21 K HN 0.809 nan 8.250 nan 0.000 0.468 22 Y N -1.226 119.125 120.300 0.084 0.000 2.638 22 Y HA 0.658 5.207 4.550 -0.001 0.000 0.339 22 Y C -1.286 174.711 175.900 0.161 0.000 1.084 22 Y CA -1.317 56.826 58.100 0.072 0.000 1.068 22 Y CB 1.154 39.635 38.460 0.035 0.000 1.294 22 Y HN 0.286 nan 8.280 nan 0.000 0.480 23 V N 0.894 120.689 119.914 -0.199 0.000 3.049 23 V HA 0.686 4.805 4.120 -0.001 0.000 0.309 23 V C -1.820 174.239 176.094 -0.059 0.000 1.148 23 V CA -0.978 61.138 62.300 -0.307 0.000 0.990 23 V CB 1.612 33.382 31.823 -0.089 0.000 1.039 23 V HN 0.947 nan 8.190 nan 0.000 0.430 24 L N 3.991 125.155 121.223 -0.099 0.000 2.276 24 L HA 0.737 5.077 4.340 -0.001 0.000 0.286 24 L C -0.659 176.201 176.870 -0.016 0.000 1.024 24 L CA -0.141 54.726 54.840 0.045 0.000 0.826 24 L CB 0.477 42.568 42.059 0.053 0.000 1.211 24 L HN 0.688 nan 8.230 nan 0.000 0.422 25 I N 4.430 125.020 120.570 0.034 0.000 2.530 25 I HA 0.515 4.684 4.170 -0.001 0.000 0.297 25 I C -0.191 175.954 176.117 0.046 0.000 1.011 25 I CA -0.822 60.510 61.300 0.053 0.000 1.107 25 I CB 1.942 40.007 38.000 0.108 0.000 1.285 25 I HN 0.538 nan 8.210 nan 0.000 0.436 26 R N 5.222 125.753 120.500 0.051 0.000 2.295 26 R HA 0.607 4.946 4.340 -0.001 0.000 0.324 26 R C -1.045 175.297 176.300 0.070 0.000 0.968 26 R CA -0.567 55.562 56.100 0.048 0.000 0.837 26 R CB 1.281 31.609 30.300 0.046 0.000 1.133 26 R HN 0.565 nan 8.270 nan 0.000 0.450 27 V N 1.286 121.231 119.914 0.051 0.000 2.539 27 V HA 0.439 4.558 4.120 -0.001 0.000 0.292 27 V C -0.429 175.705 176.094 0.065 0.000 1.045 27 V CA -0.628 61.706 62.300 0.056 0.000 0.945 27 V CB 1.517 33.355 31.823 0.025 0.000 0.993 27 V HN 0.758 nan 8.190 nan 0.000 0.464 28 H N 2.325 121.401 119.070 0.009 0.000 2.646 28 H HA 0.490 5.045 4.556 -0.001 0.000 0.328 28 H C -0.128 175.202 175.328 0.005 0.000 0.998 28 H CA -0.061 55.992 56.048 0.007 0.000 1.225 28 H CB 1.951 31.718 29.762 0.009 0.000 1.457 28 H HN 0.902 nan 8.280 nan 0.000 0.505 29 S N 2.005 117.643 115.700 -0.103 0.000 2.617 29 S HA 0.500 4.969 4.470 -0.001 0.000 0.259 29 S C 0.051 174.704 174.600 0.089 0.000 1.301 29 S CA -0.226 57.964 58.200 -0.017 0.000 0.984 29 S CB 0.426 63.581 63.200 -0.075 0.000 0.954 29 S HN 0.758 nan 8.310 nan 0.000 0.572 30 A N 2.367 125.225 122.820 0.064 0.000 2.316 30 A HA 0.638 4.957 4.320 -0.001 0.000 0.284 30 A C -2.059 175.561 177.584 0.061 0.000 1.115 30 A CA -1.295 50.790 52.037 0.080 0.000 0.812 30 A CB -0.641 18.387 19.000 0.047 0.000 1.064 30 A HN 0.663 nan 8.150 nan 0.000 0.489 40 S N -0.065 115.510 115.700 -0.208 0.000 2.548 40 S HA 0.486 4.955 4.470 -0.001 0.000 0.278 40 S C -1.903 172.644 174.600 -0.089 0.000 1.150 40 S CA -0.657 57.424 58.200 -0.199 0.000 0.907 40 S CB 1.268 64.316 63.200 -0.254 0.000 1.108 40 S HN 0.284 nan 8.310 nan 0.000 0.459 41 K N 1.930 122.297 120.400 -0.055 0.000 2.571 41 K HA 0.620 4.940 4.320 -0.001 0.000 0.289 41 K C -1.572 175.023 176.600 -0.008 0.000 1.028 41 K CA -1.127 55.144 56.287 -0.028 0.000 0.895 41 K CB 1.201 33.685 32.500 -0.026 0.000 1.534 41 K HN 0.443 nan 8.250 nan 0.000 0.421 42 E N 1.311 121.509 120.200 -0.004 0.000 2.191 42 E HA 0.488 4.838 4.350 -0.001 0.000 0.274 42 E C -0.540 176.069 176.600 0.014 0.000 0.948 42 E CA -1.034 55.370 56.400 0.007 0.000 0.802 42 E CB 1.979 31.679 29.700 0.000 0.000 1.137 42 E HN 0.539 nan 8.360 nan 0.000 0.397 43 I N -1.665 118.923 120.570 0.030 0.000 2.689 43 I HA 0.578 4.748 4.170 -0.001 0.000 0.299 43 I C -0.740 175.416 176.117 0.065 0.000 1.059 43 I CA -1.341 59.982 61.300 0.039 0.000 1.055 43 I CB 1.755 39.778 38.000 0.038 0.000 1.243 43 I HN 0.141 nan 8.210 nan 0.000 0.425 44 V N 4.882 124.835 119.914 0.064 0.000 2.439 44 V HA 0.613 4.733 4.120 -0.001 0.000 0.282 44 V C 0.003 176.136 176.094 0.066 0.000 1.039 44 V CA -0.428 61.929 62.300 0.096 0.000 0.913 44 V CB 1.116 32.963 31.823 0.040 0.000 0.983 44 V HN 0.677 nan 8.190 nan 0.000 0.460 45 R N 3.159 123.709 120.500 0.084 0.000 2.522 45 R HA 0.687 5.026 4.340 -0.001 0.000 0.283 45 R C -0.354 175.830 176.300 -0.194 0.000 1.074 45 R CA -0.482 55.557 56.100 -0.102 0.000 0.925 45 R CB 2.195 32.485 30.300 -0.016 0.000 1.205 45 R HN 0.918 nan 8.270 nan 0.000 0.436 46 G N 2.493 110.931 108.800 -0.603 0.000 2.760 46 G HA2 0.612 4.571 3.960 -0.001 0.000 0.296 46 G HA3 0.612 4.571 3.960 -0.001 0.000 0.296 46 G C -1.906 172.375 174.900 -1.031 0.000 1.427 46 G CA -0.280 44.568 45.100 -0.421 0.000 1.109 46 G HN 0.255 nan 8.290 nan 0.000 0.553 47 Y N 0.353 120.390 120.300 -0.439 0.000 2.524 47 Y HA 0.462 5.011 4.550 -0.001 0.000 0.347 47 Y C 1.194 176.720 175.900 -0.623 0.000 1.005 47 Y CA -1.265 56.372 58.100 -0.772 0.000 1.025 47 Y CB 2.649 40.390 38.460 -1.198 0.000 1.275 47 Y HN 0.484 nan 8.280 nan 0.000 0.460 48 K N 1.546 121.764 120.400 -0.303 0.000 2.366 48 K HA -0.056 4.264 4.320 -0.001 0.000 0.198 48 K C 1.275 177.877 176.600 0.004 0.000 1.044 48 K CA 0.984 57.232 56.287 -0.065 0.000 0.973 48 K CB 0.100 32.605 32.500 0.009 0.000 0.767 48 K HN 0.835 nan 8.250 nan 0.000 0.475 49 W N 0.308 121.630 121.300 0.036 0.000 3.047 49 W HA 0.274 4.933 4.660 -0.001 0.000 0.250 49 W C 0.002 176.532 176.519 0.020 0.000 1.314 49 W CA -0.425 56.927 57.345 0.010 0.000 1.540 49 W CB -0.150 29.293 29.460 -0.028 0.000 1.127 49 W HN -0.196 nan 8.180 nan 0.000 0.679 50 A N 1.893 124.626 122.820 -0.145 0.000 2.260 50 A HA 0.283 4.602 4.320 -0.001 0.000 0.314 50 A C 0.874 178.384 177.584 -0.123 0.000 1.257 50 A CA -0.418 51.560 52.037 -0.097 0.000 0.871 50 A CB 0.925 19.647 19.000 -0.463 0.000 1.166 50 A HN 0.272 nan 8.150 nan 0.000 0.522 51 E N 0.957 121.101 120.200 -0.093 0.000 2.107 51 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 51 E C -0.687 175.503 176.600 -0.683 0.000 0.982 51 E CA 1.280 57.449 56.400 -0.385 0.000 0.809 51 E CB 0.046 29.486 29.700 -0.432 0.000 0.756 51 E HN 0.770 nan 8.360 nan 0.000 0.459 52 Y N -1.801 118.479 120.300 -0.033 0.000 2.570 52 Y HA 0.223 4.772 4.550 -0.001 0.000 0.345 52 Y C 0.650 176.511 175.900 -0.064 0.000 1.014 52 Y CA -0.835 57.236 58.100 -0.047 0.000 1.063 52 Y CB 0.975 39.462 38.460 0.044 0.000 1.272 52 Y HN -0.107 nan 8.280 nan 0.000 0.477 53 H N 0.403 119.611 119.070 0.230 0.000 2.389 53 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 53 H C 1.937 177.487 175.328 0.370 0.000 1.081 53 H CA 1.621 57.806 56.048 0.229 0.000 1.345 53 H CB 0.005 29.916 29.762 0.248 0.000 1.393 53 H HN 0.824 nan 8.280 nan 0.000 0.520 54 A N 0.941 124.049 122.820 0.480 0.000 1.978 54 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 54 A C 1.682 179.507 177.584 0.402 0.000 1.170 54 A CA 1.981 54.296 52.037 0.464 0.000 0.636 54 A CB -0.279 18.863 19.000 0.237 0.000 0.810 54 A HN 0.361 nan 8.150 nan 0.000 0.448 55 D N 0.078 120.687 120.400 0.347 0.000 2.117 55 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 55 D C 1.895 178.421 176.300 0.375 0.000 0.982 55 D CA 1.224 55.438 54.000 0.356 0.000 0.828 55 D CB -0.330 40.703 40.800 0.389 0.000 0.967 55 D HN 0.561 nan 8.370 nan 0.000 0.464 56 I N 0.028 120.752 120.570 0.256 0.000 2.202 56 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 56 I C 2.412 178.694 176.117 0.275 0.000 1.091 56 I CA 0.879 62.313 61.300 0.224 0.000 1.368 56 I CB -0.335 37.715 38.000 0.084 0.000 1.058 56 I HN -0.046 nan 8.210 nan 0.000 0.410 57 Y N 2.103 122.502 120.300 0.165 0.000 2.165 57 Y HA -0.318 4.231 4.550 -0.001 0.000 0.286 57 Y C 2.055 178.032 175.900 0.127 0.000 1.155 57 Y CA 1.884 60.041 58.100 0.095 0.000 1.164 57 Y CB -0.390 38.091 38.460 0.035 0.000 0.978 57 Y HN 0.205 nan 8.280 nan 0.000 0.513 58 D N -0.215 120.285 120.400 0.166 0.000 2.087 58 D HA -0.192 4.447 4.640 -0.001 0.000 0.192 58 D C 2.131 178.448 176.300 0.028 0.000 0.993 58 D CA 1.808 55.859 54.000 0.085 0.000 0.828 58 D CB -0.298 40.605 40.800 0.171 0.000 0.968 58 D HN 0.141 nan 8.370 nan 0.000 0.448 59 K N 0.739 121.220 120.400 0.136 0.000 2.020 59 K HA -0.131 4.188 4.320 -0.001 0.000 0.212 59 K C 1.979 178.620 176.600 0.068 0.000 1.050 59 K CA 1.290 57.656 56.287 0.131 0.000 0.929 59 K CB -0.951 31.735 32.500 0.311 0.000 0.714 59 K HN 0.122 nan 8.250 nan 0.000 0.443 60 V N 0.782 120.742 119.914 0.077 0.000 2.307 60 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 60 V C 2.120 178.154 176.094 -0.101 0.000 1.045 60 V CA 2.715 65.031 62.300 0.026 0.000 1.024 60 V CB -0.715 31.150 31.823 0.069 0.000 0.651 60 V HN 0.699 nan 8.190 nan 0.000 0.449 61 S N 0.075 115.603 115.700 -0.286 0.000 2.442 61 S HA -0.032 4.437 4.470 -0.001 0.000 0.236 61 S C 2.026 176.535 174.600 -0.152 0.000 1.007 61 S CA 1.349 59.354 58.200 -0.325 0.000 0.965 61 S CB -0.915 61.897 63.200 -0.647 0.000 0.773 61 S HN 0.745 nan 8.310 nan 0.000 0.504 62 G N 1.916 110.653 108.800 -0.105 0.000 2.404 62 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.215 62 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.215 62 G C 0.504 175.384 174.900 -0.033 0.000 1.174 62 G CA 0.562 45.632 45.100 -0.050 0.000 0.780 62 G HN 0.466 nan 8.290 nan 0.000 0.537 66 K N 0.795 121.191 120.400 -0.007 0.000 2.525 66 K HA 0.025 4.344 4.320 -0.001 0.000 0.192 66 K C 1.076 177.675 176.600 -0.002 0.000 1.029 66 K CA 0.781 57.065 56.287 -0.005 0.000 1.029 66 K CB 0.361 32.856 32.500 -0.008 0.000 0.814 66 K HN 0.037 nan 8.250 nan 0.000 0.503 67 Q N -0.868 118.932 119.800 0.000 0.000 2.171 67 Q HA 0.177 4.516 4.340 -0.001 0.000 0.218 67 Q C 0.480 176.483 176.000 0.006 0.000 0.822 67 Q CA 0.331 56.135 55.803 0.002 0.000 0.987 67 Q CB 1.356 30.096 28.738 0.003 0.000 1.144 67 Q HN 0.333 nan 8.270 nan 0.000 0.494 68 G N 0.893 109.697 108.800 0.008 0.000 2.225 68 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 68 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 68 G C -0.008 174.907 174.900 0.024 0.000 1.060 68 G CA 0.233 45.342 45.100 0.014 0.000 0.833 68 G HN 0.340 nan 8.290 nan 0.000 0.498 69 C N -0.058 119.255 119.300 0.022 0.000 2.507 69 C HA 0.681 5.140 4.460 -0.001 0.000 0.319 69 C C 0.203 175.217 174.990 0.040 0.000 1.208 69 C CA -0.874 58.165 59.018 0.035 0.000 1.619 69 C CB 1.706 29.459 27.740 0.023 0.000 2.230 69 C HN 0.580 nan 8.230 nan 0.000 0.492 70 D N 0.492 120.938 120.400 0.075 0.000 2.225 70 D HA 0.561 5.201 4.640 -0.001 0.000 0.249 70 D C -0.762 175.584 176.300 0.078 0.000 1.052 70 D CA 0.023 54.066 54.000 0.070 0.000 0.909 70 D CB 1.058 41.906 40.800 0.080 0.000 1.186 70 D HN 0.587 nan 8.370 nan 0.000 0.431 71 C N 1.777 121.118 119.300 0.069 0.000 2.561 71 C HA 0.603 5.062 4.460 -0.001 0.000 0.319 71 C C -0.591 174.521 174.990 0.204 0.000 1.198 71 C CA -0.566 58.514 59.018 0.104 0.000 1.665 71 C CB 1.213 28.945 27.740 -0.015 0.000 2.258 71 C HN 0.548 nan 8.230 nan 0.000 0.493 72 E N 0.570 120.896 120.200 0.212 0.000 2.287 72 E HA 0.231 4.581 4.350 -0.001 0.000 0.274 72 E C -1.484 175.131 176.600 0.025 0.000 0.896 72 E CA -0.309 56.162 56.400 0.118 0.000 0.788 72 E CB 1.723 31.451 29.700 0.047 0.000 1.244 72 E HN 0.688 nan 8.360 nan 0.000 0.408 73 C N 5.355 124.480 119.300 -0.291 0.000 2.464 73 C HA 0.290 4.749 4.460 -0.001 0.000 0.370 73 C C 1.083 175.874 174.990 -0.331 0.000 1.267 73 C CA -0.274 58.417 59.018 -0.545 0.000 1.781 73 C CB -1.216 25.590 27.740 -1.556 0.000 2.431 73 C HN 0.725 nan 8.230 nan 0.000 0.556 74 L N 6.307 127.406 121.223 -0.206 0.000 2.685 74 L HA 0.403 4.743 4.340 -0.001 0.000 0.233 74 L C 1.181 177.965 176.870 -0.143 0.000 1.173 74 L CA 0.445 55.205 54.840 -0.134 0.000 0.961 74 L CB -1.218 40.789 42.059 -0.087 0.000 1.217 74 L HN 1.006 nan 8.230 nan 0.000 0.478 75 G N -0.761 107.929 108.800 -0.183 0.000 2.381 75 G HA2 0.303 4.262 3.960 -0.001 0.000 0.672 75 G HA3 0.303 4.262 3.960 -0.001 0.000 0.672 75 G C -0.780 173.959 174.900 -0.268 0.000 1.324 75 G CA -0.537 44.468 45.100 -0.157 0.000 0.975 75 G HN 0.334 nan 8.290 nan 0.000 0.593 76 G N -1.987 106.619 108.800 -0.324 0.000 2.749 76 G HA2 1.135 5.094 3.960 -0.001 0.000 0.300 76 G HA3 1.135 5.094 3.960 -0.001 0.000 0.300 76 G C 0.156 174.770 174.900 -0.477 0.000 1.352 76 G CA 0.966 45.714 45.100 -0.588 0.000 0.789 76 G HN 2.439 nan 8.290 nan 0.000 0.509 77 G N -1.239 107.279 108.800 -0.469 0.000 2.498 77 G HA2 0.546 4.505 3.960 -0.001 0.000 0.181 77 G HA3 0.546 4.505 3.960 -0.001 0.000 0.181 77 G C -1.585 173.317 174.900 0.002 0.000 1.169 77 G CA -0.705 44.343 45.100 -0.086 0.000 0.992 77 G HN 0.678 nan 8.290 nan 0.000 0.490 78 R N -0.784 119.568 120.500 -0.247 0.000 2.698 78 R HA 0.661 5.001 4.340 -0.001 0.000 0.275 78 R C -1.263 174.762 176.300 -0.458 0.000 1.001 78 R CA -0.709 55.143 56.100 -0.414 0.000 0.896 78 R CB 2.465 32.290 30.300 -0.792 0.000 1.218 78 R HN 0.403 nan 8.270 nan 0.000 0.462 79 I N 0.846 121.153 120.570 -0.439 0.000 2.406 79 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 79 I C -0.181 175.596 176.117 -0.568 0.000 0.999 79 I CA -0.545 60.441 61.300 -0.523 0.000 1.124 79 I CB 2.193 39.800 38.000 -0.655 0.000 1.289 79 I HN 0.413 nan 8.210 nan 0.000 0.441 80 S N 5.748 121.343 115.700 -0.175 0.000 2.434 80 S HA 0.229 4.698 4.470 -0.001 0.000 0.318 80 S C -0.529 174.034 174.600 -0.061 0.000 1.062 80 S CA -0.467 57.682 58.200 -0.085 0.000 1.116 80 S CB -0.161 63.076 63.200 0.061 0.000 0.977 80 S HN 0.495 nan 8.310 nan 0.000 0.480 81 H N 4.823 123.811 119.070 -0.137 0.000 2.594 81 H HA 0.315 4.871 4.556 -0.001 0.000 0.304 81 H C -0.510 174.851 175.328 0.055 0.000 1.068 81 H CA -0.156 55.883 56.048 -0.014 0.000 1.308 81 H CB 0.702 30.519 29.762 0.091 0.000 1.409 81 H HN 0.654 nan 8.280 nan 0.000 0.460 82 Q N 4.167 124.051 119.800 0.140 0.000 2.626 82 Q HA 0.112 4.452 4.340 -0.001 0.000 0.239 82 Q C 1.273 177.405 176.000 0.220 0.000 1.101 82 Q CA -0.461 55.441 55.803 0.164 0.000 0.918 82 Q CB 1.006 29.775 28.738 0.051 0.000 1.151 82 Q HN 0.748 nan 8.270 nan 0.000 0.531 83 S N 0.660 116.625 115.700 0.440 0.000 2.402 83 S HA -0.339 4.130 4.470 -0.001 0.000 0.233 83 S C 1.726 176.417 174.600 0.152 0.000 1.030 83 S CA 1.319 59.773 58.200 0.423 0.000 1.003 83 S CB 0.011 63.414 63.200 0.338 0.000 0.813 83 S HN 0.596 nan 8.310 nan 0.000 0.477 84 Q N 1.089 120.947 119.800 0.095 0.000 1.990 84 Q HA -0.126 4.214 4.340 -0.001 0.000 0.200 84 Q C 0.853 176.837 176.000 -0.027 0.000 0.980 84 Q CA 1.689 57.509 55.803 0.029 0.000 0.832 84 Q CB -0.132 28.624 28.738 0.030 0.000 0.897 84 Q HN 0.590 nan 8.270 nan 0.000 0.427 85 D N 0.427 120.808 120.400 -0.032 0.000 2.328 85 D HA -0.011 4.628 4.640 -0.001 0.000 0.226 85 D C -0.326 175.890 176.300 -0.140 0.000 1.066 85 D CA 0.219 54.178 54.000 -0.069 0.000 0.861 85 D CB 0.334 41.106 40.800 -0.046 0.000 0.912 85 D HN 0.124 nan 8.370 nan 0.000 0.521 86 K N 0.947 121.207 120.400 -0.234 0.000 3.257 86 K HA -0.186 4.133 4.320 -0.001 0.000 0.270 86 K C -0.310 176.134 176.600 -0.259 0.000 0.984 86 K CA 0.736 56.645 56.287 -0.630 0.000 0.739 86 K CB -1.378 30.724 32.500 -0.663 0.000 1.351 86 K HN 0.369 nan 8.250 nan 0.000 0.463 87 K N 0.338 120.740 120.400 0.004 0.000 2.422 87 K HA 0.602 4.922 4.320 -0.001 0.000 0.251 87 K C -0.059 176.540 176.600 -0.002 0.000 0.933 87 K CA -0.819 55.503 56.287 0.058 0.000 0.798 87 K CB 1.865 34.361 32.500 -0.007 0.000 1.238 87 K HN 0.072 nan 8.250 nan 0.000 0.428 88 I N 2.360 122.920 120.570 -0.017 0.000 2.497 88 I HA 0.154 4.323 4.170 -0.001 0.000 0.284 88 I C -1.026 175.093 176.117 0.004 0.000 1.060 88 I CA -0.705 60.518 61.300 -0.128 0.000 1.071 88 I CB 1.492 39.314 38.000 -0.297 0.000 1.216 88 I HN 0.574 nan 8.210 nan 0.000 0.442 89 H N 5.751 124.772 119.070 -0.082 0.000 2.457 89 H HA 0.672 5.228 4.556 -0.001 0.000 0.335 89 H C -1.316 174.023 175.328 0.018 0.000 1.115 89 H CA -0.395 55.639 56.048 -0.023 0.000 1.219 89 H CB 1.584 31.318 29.762 -0.045 0.000 1.471 89 H HN 0.221 nan 8.280 nan 0.000 0.491 90 V N 7.724 127.382 119.914 -0.427 0.000 2.409 90 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 90 V C -1.046 174.743 176.094 -0.509 0.000 1.020 90 V CA -0.523 61.539 62.300 -0.397 0.000 0.848 90 V CB 0.264 31.884 31.823 -0.339 0.000 0.990 90 V HN 0.843 nan 8.190 nan 0.000 0.430 91 Y N 2.333 122.238 120.300 -0.659 0.000 2.900 91 Y HA 0.911 5.460 4.550 -0.001 0.000 0.318 91 Y C 0.392 176.167 175.900 -0.208 0.000 1.457 91 Y CA -0.652 57.142 58.100 -0.510 0.000 1.082 91 Y CB 0.622 38.962 38.460 -0.199 0.000 1.419 91 Y HN 1.216 nan 8.280 nan 0.000 0.459 92 G N 0.239 109.118 108.800 0.132 0.000 2.601 92 G HA2 0.042 4.001 3.960 -0.001 0.000 0.252 92 G HA3 0.042 4.001 3.960 -0.001 0.000 0.252 92 G C -1.222 173.849 174.900 0.286 0.000 1.294 92 G CA 0.755 45.917 45.100 0.103 0.000 0.912 92 G HN 1.856 nan 8.290 nan 0.000 0.574 93 Y N -2.698 117.629 120.300 0.045 0.000 2.705 93 Y HA 0.856 5.405 4.550 -0.001 0.000 0.332 93 Y C 0.103 175.901 175.900 -0.170 0.000 1.221 93 Y CA -0.462 57.614 58.100 -0.040 0.000 1.059 93 Y CB 0.810 39.258 38.460 -0.020 0.000 1.298 93 Y HN 1.462 nan 8.280 nan 0.000 0.459 97 Y N -0.090 120.127 120.300 -0.137 0.000 2.540 97 Y HA 0.488 5.038 4.550 -0.001 0.000 0.257 97 Y C 1.434 177.245 175.900 -0.148 0.000 1.090 97 Y CA -0.002 57.997 58.100 -0.169 0.000 1.242 97 Y CB 0.489 38.811 38.460 -0.230 0.000 1.325 97 Y HN 1.050 nan 8.280 nan 0.000 0.544 98 G N 1.618 110.407 108.800 -0.018 0.000 2.725 98 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.220 98 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.220 98 G C -2.865 172.025 174.900 -0.016 0.000 1.357 98 G CA -0.836 44.251 45.100 -0.022 0.000 0.866 98 G HN -0.001 nan 8.290 nan 0.000 0.548 99 P HA 0.529 nan 4.420 nan 0.000 0.278 99 P C -0.027 177.170 177.300 -0.173 0.000 1.238 99 P CA 0.673 63.749 63.100 -0.041 0.000 0.794 99 P CB 1.376 33.071 31.700 -0.008 0.000 0.955 100 A N 2.692 125.322 122.820 -0.317 0.000 2.281 100 A HA 0.315 4.634 4.320 -0.001 0.000 0.329 100 A C 0.198 177.488 177.584 -0.491 0.000 1.122 100 A CA -0.702 51.143 52.037 -0.320 0.000 0.850 100 A CB 0.386 19.252 19.000 -0.224 0.000 1.207 100 A HN 0.555 nan 8.150 nan 0.000 0.495 101 Q N 0.617 120.230 119.800 -0.312 0.000 2.664 101 Q HA 0.083 4.423 4.340 -0.001 0.000 0.223 101 Q C 0.030 175.807 176.000 -0.372 0.000 1.298 101 Q CA -0.357 55.242 55.803 -0.341 0.000 0.965 101 Q CB -0.176 28.423 28.738 -0.231 0.000 1.510 101 Q HN 0.837 nan 8.270 nan 0.000 0.567 102 H N 0.935 119.838 119.070 -0.278 0.000 2.518 102 H HA -0.182 4.373 4.556 -0.001 0.000 0.294 102 H C 1.566 176.406 175.328 -0.813 0.000 1.083 102 H CA 1.201 57.046 56.048 -0.339 0.000 1.264 102 H CB 0.048 29.769 29.762 -0.069 0.000 1.370 102 H HN 0.648 nan 8.280 nan 0.000 0.560 103 A N 0.848 122.997 122.820 -1.119 0.000 1.929 103 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 103 A C 2.625 179.952 177.584 -0.428 0.000 1.176 103 A CA 0.834 52.227 52.037 -1.073 0.000 0.628 103 A CB -0.480 18.010 19.000 -0.851 0.000 0.816 103 A HN 0.288 nan 8.150 nan 0.000 0.444 104 I N -0.298 120.089 120.570 -0.305 0.000 2.353 104 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 104 I C 2.565 178.617 176.117 -0.109 0.000 1.119 104 I CA 1.211 62.418 61.300 -0.156 0.000 1.417 104 I CB -0.281 37.650 38.000 -0.114 0.000 1.078 104 I HN 0.213 nan 8.210 nan 0.000 0.421 105 S N 0.534 116.170 115.700 -0.106 0.000 2.368 105 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 105 S C 2.131 176.671 174.600 -0.100 0.000 1.030 105 S CA 2.105 60.259 58.200 -0.078 0.000 0.999 105 S CB -0.633 62.519 63.200 -0.081 0.000 0.844 105 S HN 0.636 nan 8.310 nan 0.000 0.459 106 T N 0.296 114.783 114.554 -0.112 0.000 2.995 106 T HA 0.008 4.358 4.350 -0.001 0.000 0.269 106 T C 1.617 176.319 174.700 0.003 0.000 1.091 106 T CA 1.016 63.098 62.100 -0.029 0.000 1.128 106 T CB -0.203 68.713 68.868 0.079 0.000 0.891 106 T HN 0.329 nan 8.240 nan 0.000 0.492 107 E N 1.974 122.157 120.200 -0.028 0.000 2.028 107 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 107 E C 2.090 178.689 176.600 -0.000 0.000 0.988 107 E CA 1.197 57.594 56.400 -0.005 0.000 0.799 107 E CB -0.157 29.528 29.700 -0.025 0.000 0.755 107 E HN 0.577 nan 8.360 nan 0.000 0.447 108 K N 0.157 120.549 120.400 -0.013 0.000 2.148 108 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 108 K C 2.371 178.972 176.600 0.003 0.000 1.050 108 K CA 1.144 57.425 56.287 -0.010 0.000 0.942 108 K CB -0.056 32.437 32.500 -0.011 0.000 0.724 108 K HN 0.221 nan 8.250 nan 0.000 0.446 109 I N 1.092 121.676 120.570 0.022 0.000 2.163 109 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 109 I C 2.397 178.594 176.117 0.134 0.000 1.081 109 I CA 1.010 62.368 61.300 0.097 0.000 1.353 109 I CB -0.175 37.858 38.000 0.055 0.000 1.054 109 I HN 0.023 nan 8.210 nan 0.000 0.407 110 K N 1.862 122.317 120.400 0.093 0.000 2.211 110 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 110 K C 1.916 178.556 176.600 0.066 0.000 1.047 110 K CA 1.650 58.000 56.287 0.106 0.000 0.935 110 K CB -0.306 32.250 32.500 0.093 0.000 0.728 110 K HN 0.311 nan 8.250 nan 0.000 0.452 111 A N 0.460 123.293 122.820 0.021 0.000 1.969 111 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 111 A C 2.077 179.619 177.584 -0.070 0.000 1.169 111 A CA 1.615 53.645 52.037 -0.012 0.000 0.635 111 A CB -0.407 18.581 19.000 -0.019 0.000 0.810 111 A HN 0.383 nan 8.150 nan 0.000 0.445 112 K N -1.954 118.356 120.400 -0.150 0.000 2.262 112 K HA 0.005 4.324 4.320 -0.001 0.000 0.200 112 K C -0.616 175.623 176.600 -0.602 0.000 1.049 112 K CA 0.504 56.551 56.287 -0.400 0.000 0.979 112 K CB 0.086 32.254 32.500 -0.553 0.000 0.773 112 K HN 0.482 nan 8.250 nan 0.000 0.474 113 Y N 0.924 121.218 120.300 -0.011 0.000 2.638 113 Y HA 0.262 4.811 4.550 -0.001 0.000 0.367 113 Y C -2.003 173.987 175.900 0.149 0.000 1.001 113 Y CA -2.448 55.674 58.100 0.037 0.000 1.133 113 Y CB 1.249 39.529 38.460 -0.301 0.000 1.199 113 Y HN 0.095 nan 8.280 nan 0.000 0.642 114 P HA -0.149 nan 4.420 nan 0.000 0.217 114 P C 0.440 177.846 177.300 0.177 0.000 1.150 114 P CA 1.530 64.722 63.100 0.153 0.000 0.832 114 P CB 0.564 32.315 31.700 0.085 0.000 0.787 115 D N -1.447 119.079 120.400 0.210 0.000 2.310 115 D HA -0.089 4.550 4.640 -0.001 0.000 0.212 115 D C 0.771 177.118 176.300 0.079 0.000 0.965 115 D CA 0.687 54.756 54.000 0.115 0.000 0.879 115 D CB -0.716 40.125 40.800 0.069 0.000 0.921 115 D HN 0.299 nan 8.370 nan 0.000 0.510 116 Y N 0.859 121.205 120.300 0.076 0.000 2.301 116 Y HA 0.108 4.658 4.550 -0.001 0.000 0.328 116 Y C 1.088 177.002 175.900 0.023 0.000 1.242 116 Y CA -0.504 57.616 58.100 0.033 0.000 1.323 116 Y CB 0.864 39.336 38.460 0.020 0.000 1.266 116 Y HN -0.247 nan 8.280 nan 0.000 0.527 117 E N 2.448 122.735 120.200 0.146 0.000 2.055 117 E HA 0.402 4.751 4.350 -0.001 0.000 0.274 117 E C -1.699 174.968 176.600 0.111 0.000 0.949 117 E CA -0.423 56.032 56.400 0.093 0.000 0.775 117 E CB 0.632 30.353 29.700 0.035 0.000 1.097 117 E HN 0.403 nan 8.360 nan 0.000 0.404 118 V N 4.142 124.126 119.914 0.117 0.000 2.532 118 V HA 0.493 4.613 4.120 -0.001 0.000 0.295 118 V C 0.301 176.476 176.094 0.134 0.000 1.041 118 V CA -0.345 62.021 62.300 0.110 0.000 0.926 118 V CB 1.549 33.436 31.823 0.107 0.000 0.992 118 V HN 0.901 nan 8.190 nan 0.000 0.457 119 T N 0.238 114.887 114.554 0.158 0.000 2.816 119 T HA 0.725 5.074 4.350 -0.001 0.000 0.299 119 T C -1.497 173.304 174.700 0.169 0.000 1.230 119 T CA -0.770 61.432 62.100 0.169 0.000 1.007 119 T CB 2.314 71.284 68.868 0.169 0.000 1.289 119 T HN 0.935 nan 8.240 nan 0.000 0.508 120 W N -0.013 121.264 121.300 -0.039 0.000 3.127 120 W HA 0.817 5.477 4.660 -0.001 0.000 0.330 120 W C -0.951 175.541 176.519 -0.045 0.000 1.187 120 W CA -1.665 55.567 57.345 -0.188 0.000 1.198 120 W CB 0.990 30.422 29.460 -0.046 0.000 1.408 120 W HN 1.038 nan 8.180 nan 0.000 0.529 121 A N 0.000 122.857 122.820 0.062 0.000 2.254 121 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 121 A CA 0.000 52.120 52.037 0.138 0.000 0.836 121 A CB 0.000 19.142 19.000 0.236 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486