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 2i45_1_I DATA FIRST_RESID 3 DATA SEQUENCE NETINLKQHL AAIKEYWQPE IINRHGFQFH LVKLLGDYGW HTHXXSDKVL DATA SEQUENCE FAVEGDXAVD FADGGSXTIR EGEXAVVPKS VSHRPRSENG CSLVLIELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.488 38.487 0.001 0.000 1.341 4 E N -1.884 118.314 120.200 -0.004 0.000 4.979 4 E HA -0.224 4.126 4.350 -0.001 0.000 0.189 4 E C 0.898 177.478 176.600 -0.034 0.000 1.006 4 E CA 2.251 58.647 56.400 -0.007 0.000 2.188 4 E CB -1.790 27.925 29.700 0.024 0.000 1.757 4 E HN 1.605 nan 8.360 nan 0.000 0.479 5 T N 0.431 114.964 114.554 -0.035 0.000 2.860 5 T HA 0.526 4.876 4.350 -0.001 0.000 0.299 5 T C 0.624 175.266 174.700 -0.097 0.000 1.045 5 T CA -0.362 61.694 62.100 -0.072 0.000 1.071 5 T CB 0.682 69.519 68.868 -0.051 0.000 0.985 5 T HN 0.207 nan 8.240 nan 0.000 0.537 6 I N 3.242 123.708 120.570 -0.173 0.000 2.355 6 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 6 I C 0.454 176.504 176.117 -0.113 0.000 0.999 6 I CA -0.897 60.276 61.300 -0.213 0.000 1.163 6 I CB 1.256 38.985 38.000 -0.452 0.000 1.316 6 I HN 0.667 nan 8.210 nan 0.000 0.454 7 N N 6.454 125.171 118.700 0.030 0.000 2.415 7 N HA 0.074 4.813 4.740 -0.001 0.000 0.250 7 N C 0.772 176.340 175.510 0.098 0.000 1.127 7 N CA -0.311 52.773 53.050 0.056 0.000 0.945 7 N CB 1.073 39.599 38.487 0.064 0.000 1.196 7 N HN 0.511 nan 8.380 nan 0.000 0.499 8 L N 3.856 125.090 121.223 0.018 0.000 2.081 8 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 8 L C 2.385 179.275 176.870 0.033 0.000 1.080 8 L CA 1.449 56.297 54.840 0.013 0.000 0.754 8 L CB -0.649 41.420 42.059 0.017 0.000 0.893 8 L HN 0.561 nan 8.230 nan 0.000 0.433 9 K N -0.209 120.205 120.400 0.024 0.000 2.001 9 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 9 K C 2.049 178.650 176.600 0.002 0.000 1.048 9 K CA 1.750 58.038 56.287 0.002 0.000 0.932 9 K CB -0.078 32.420 32.500 -0.004 0.000 0.715 9 K HN 0.602 nan 8.250 nan 0.000 0.437 10 Q N -0.856 118.950 119.800 0.010 0.000 2.137 10 Q HA -0.122 4.218 4.340 -0.001 0.000 0.198 10 Q C 1.770 177.730 176.000 -0.066 0.000 0.960 10 Q CA 0.933 56.713 55.803 -0.038 0.000 0.847 10 Q CB -0.377 28.325 28.738 -0.060 0.000 0.915 10 Q HN 0.435 nan 8.270 nan 0.000 0.448 11 H N 0.483 119.520 119.070 -0.055 0.000 2.319 11 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 11 H C 2.194 177.483 175.328 -0.065 0.000 1.092 11 H CA 1.505 57.518 56.048 -0.059 0.000 1.302 11 H CB 0.233 29.958 29.762 -0.062 0.000 1.373 11 H HN 0.227 nan 8.280 nan 0.000 0.497 12 L N 0.767 122.024 121.223 0.057 0.000 1.989 12 L HA -0.126 4.214 4.340 -0.001 0.000 0.211 12 L C 2.844 179.678 176.870 -0.060 0.000 1.071 12 L CA 1.708 56.533 54.840 -0.024 0.000 0.749 12 L CB -1.520 40.509 42.059 -0.049 0.000 0.890 12 L HN 0.194 nan 8.230 nan 0.000 0.431 13 A N -0.725 122.062 122.820 -0.055 0.000 2.024 13 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 13 A C 2.275 179.817 177.584 -0.070 0.000 1.164 13 A CA 1.529 53.527 52.037 -0.064 0.000 0.643 13 A CB -0.673 18.296 19.000 -0.052 0.000 0.806 13 A HN 0.407 nan 8.150 nan 0.000 0.451 14 A N -0.889 121.888 122.820 -0.071 0.000 2.239 14 A HA 0.319 4.639 4.320 -0.001 0.000 0.209 14 A C 0.712 178.256 177.584 -0.067 0.000 1.171 14 A CA 0.229 52.222 52.037 -0.073 0.000 0.768 14 A CB -0.442 18.502 19.000 -0.094 0.000 0.790 14 A HN 0.443 nan 8.150 nan 0.000 0.478 15 I N 0.274 120.795 120.570 -0.082 0.000 2.330 15 I HA 0.202 4.372 4.170 -0.001 0.000 0.286 15 I C 0.402 176.434 176.117 -0.141 0.000 1.025 15 I CA -0.611 60.628 61.300 -0.101 0.000 1.197 15 I CB 1.632 39.564 38.000 -0.114 0.000 1.358 15 I HN -0.075 nan 8.210 nan 0.000 0.467 16 K N 3.919 124.257 120.400 -0.105 0.000 2.379 16 K HA 0.212 4.532 4.320 -0.001 0.000 0.194 16 K C 0.347 176.879 176.600 -0.113 0.000 1.031 16 K CA 0.382 56.609 56.287 -0.100 0.000 1.037 16 K CB 0.172 32.649 32.500 -0.039 0.000 0.824 16 K HN 0.470 nan 8.250 nan 0.000 0.516 17 E N 0.169 120.303 120.200 -0.111 0.000 2.222 17 E HA 0.283 4.633 4.350 -0.001 0.000 0.267 17 E C -0.617 175.909 176.600 -0.123 0.000 0.963 17 E CA -0.772 55.617 56.400 -0.019 0.000 0.837 17 E CB 0.955 30.679 29.700 0.039 0.000 1.183 17 E HN -0.068 nan 8.360 nan 0.000 0.403 18 Y N -0.915 119.416 120.300 0.051 0.000 2.457 18 Y HA 0.166 4.715 4.550 -0.001 0.000 0.333 18 Y C 0.017 175.954 175.900 0.062 0.000 1.119 18 Y CA -0.367 57.721 58.100 -0.020 0.000 1.143 18 Y CB 1.024 39.517 38.460 0.055 0.000 1.230 18 Y HN 0.624 nan 8.280 nan 0.000 0.469 19 W N -0.108 121.213 121.300 0.036 0.000 2.869 19 W HA -0.242 4.417 4.660 -0.000 0.000 0.285 19 W C -0.167 176.280 176.519 -0.120 0.000 1.098 19 W CA 0.136 57.381 57.345 -0.166 0.000 0.571 19 W CB -1.489 27.644 29.460 -0.546 0.000 2.131 19 W HN 0.448 nan 8.180 nan 0.000 1.367 20 Q N 1.209 121.044 119.800 0.059 0.000 2.462 20 Q HA 0.246 4.586 4.340 -0.001 0.000 0.247 20 Q C -1.887 174.120 176.000 0.012 0.000 1.044 20 Q CA -1.571 54.259 55.803 0.045 0.000 0.803 20 Q CB 1.662 30.426 28.738 0.043 0.000 1.190 20 Q HN -0.159 nan 8.270 nan 0.000 0.507 21 P HA 0.225 nan 4.420 nan 0.000 0.286 21 P C -0.761 176.568 177.300 0.049 0.000 1.261 21 P CA -0.472 62.654 63.100 0.044 0.000 0.821 21 P CB 1.630 33.392 31.700 0.103 0.000 1.013 22 E N 2.164 122.385 120.200 0.035 0.000 2.204 22 E HA 0.459 4.808 4.350 -0.001 0.000 0.276 22 E C -0.211 176.385 176.600 -0.007 0.000 0.974 22 E CA -0.742 55.671 56.400 0.022 0.000 0.815 22 E CB 1.699 31.418 29.700 0.031 0.000 1.119 22 E HN 0.430 nan 8.360 nan 0.000 0.393 23 I N 3.069 123.612 120.570 -0.045 0.000 2.406 23 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 23 I C -0.414 175.667 176.117 -0.061 0.000 0.999 23 I CA -0.707 60.511 61.300 -0.137 0.000 1.124 23 I CB 1.187 39.081 38.000 -0.178 0.000 1.289 23 I HN 0.200 nan 8.210 nan 0.000 0.441 24 I N 5.016 125.569 120.570 -0.028 0.000 2.406 24 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 24 I C -0.454 175.733 176.117 0.115 0.000 0.999 24 I CA -0.728 60.579 61.300 0.010 0.000 1.124 24 I CB 1.280 39.233 38.000 -0.077 0.000 1.289 24 I HN 0.543 nan 8.210 nan 0.000 0.441 25 N N 4.966 123.713 118.700 0.078 0.000 2.456 25 N HA 0.583 5.322 4.740 -0.001 0.000 0.288 25 N C -0.438 175.149 175.510 0.129 0.000 1.059 25 N CA -0.534 52.590 53.050 0.122 0.000 0.946 25 N CB 1.302 39.819 38.487 0.050 0.000 1.150 25 N HN 0.389 nan 8.380 nan 0.000 0.479 26 R N 1.699 122.346 120.500 0.245 0.000 2.575 26 R HA 0.236 4.576 4.340 -0.001 0.000 0.292 26 R C -0.204 176.295 176.300 0.332 0.000 1.246 26 R CA -0.330 55.896 56.100 0.211 0.000 0.973 26 R CB -0.175 30.284 30.300 0.266 0.000 1.187 26 R HN 0.790 nan 8.270 nan 0.000 0.478 27 H N 1.220 120.375 119.070 0.143 0.000 1.452 27 H HA -0.269 4.287 4.556 -0.000 0.000 0.090 27 H C 0.812 176.190 175.328 0.082 0.000 0.977 27 H CA 1.848 57.960 56.048 0.105 0.000 1.901 27 H CB -0.980 28.850 29.762 0.112 0.000 2.257 27 H HN 0.693 nan 8.280 nan 0.000 0.961 28 G N 0.947 109.866 108.800 0.198 0.000 3.210 28 G HA2 0.348 4.308 3.960 -0.001 0.000 0.220 28 G HA3 0.348 4.308 3.960 -0.001 0.000 0.220 28 G C -0.408 174.288 174.900 -0.340 0.000 1.200 28 G CA 0.003 45.044 45.100 -0.099 0.000 0.834 28 G HN 0.125 nan 8.290 nan 0.000 0.524 29 F N -1.360 118.625 119.950 0.058 0.000 2.561 29 F HA 0.569 5.095 4.527 -0.001 0.000 0.321 29 F C 0.055 175.809 175.800 -0.078 0.000 1.065 29 F CA -1.079 56.871 58.000 -0.083 0.000 0.934 29 F CB 2.457 41.361 39.000 -0.160 0.000 1.215 29 F HN -0.060 nan 8.300 nan 0.000 0.471 30 Q N 2.178 121.956 119.800 -0.036 0.000 2.321 30 Q HA 0.571 4.910 4.340 -0.001 0.000 0.270 30 Q C -2.025 173.853 176.000 -0.204 0.000 1.032 30 Q CA -0.432 55.358 55.803 -0.023 0.000 0.784 30 Q CB 1.418 30.151 28.738 -0.009 0.000 1.264 30 Q HN 0.576 nan 8.270 nan 0.000 0.448 31 F N 2.267 122.204 119.950 -0.021 0.000 2.480 31 F HA 0.474 5.001 4.527 -0.001 0.000 0.329 31 F C 0.150 175.875 175.800 -0.125 0.000 1.091 31 F CA -0.770 57.233 58.000 0.005 0.000 0.972 31 F CB 1.484 40.467 39.000 -0.028 0.000 1.150 31 F HN 0.459 nan 8.300 nan 0.000 0.467 32 H N 3.958 123.117 119.070 0.149 0.000 2.466 32 H HA 0.504 5.059 4.556 -0.001 0.000 0.338 32 H C -1.251 174.109 175.328 0.053 0.000 1.091 32 H CA -0.954 55.141 56.048 0.079 0.000 1.207 32 H CB 2.036 31.819 29.762 0.036 0.000 1.466 32 H HN 0.336 nan 8.280 nan 0.000 0.493 33 L N 3.732 125.022 121.223 0.111 0.000 2.325 33 L HA 0.427 4.767 4.340 -0.001 0.000 0.281 33 L C -0.235 176.630 176.870 -0.009 0.000 1.004 33 L CA -0.713 54.150 54.840 0.038 0.000 0.823 33 L CB 1.532 43.599 42.059 0.012 0.000 1.236 33 L HN 0.325 nan 8.230 nan 0.000 0.415 34 V N 0.915 120.787 119.914 -0.069 0.000 2.971 34 V HA 0.568 4.688 4.120 -0.001 0.000 0.309 34 V C -0.519 175.438 176.094 -0.230 0.000 1.130 34 V CA -1.123 61.090 62.300 -0.145 0.000 0.964 34 V CB 2.108 33.820 31.823 -0.186 0.000 1.029 34 V HN 0.581 nan 8.190 nan 0.000 0.427 35 K N 2.962 123.182 120.400 -0.299 0.000 2.265 35 K HA 0.700 5.020 4.320 -0.001 0.000 0.267 35 K C -1.486 174.969 176.600 -0.241 0.000 0.994 35 K CA -0.659 55.437 56.287 -0.318 0.000 0.860 35 K CB 1.777 33.904 32.500 -0.620 0.000 1.099 35 K HN 0.348 nan 8.250 nan 0.000 0.448 36 L N 3.693 124.734 121.223 -0.303 0.000 2.322 36 L HA 0.574 4.914 4.340 -0.001 0.000 0.279 36 L C -0.891 175.864 176.870 -0.191 0.000 1.036 36 L CA -0.563 53.850 54.840 -0.711 0.000 0.807 36 L CB 1.276 42.925 42.059 -0.684 0.000 1.226 36 L HN 0.521 nan 8.230 nan 0.000 0.433 37 L N 1.729 122.953 121.223 0.002 0.000 2.582 37 L HA 0.790 5.130 4.340 -0.001 0.000 0.257 37 L C 0.415 177.526 176.870 0.402 0.000 0.974 37 L CA 0.518 55.402 54.840 0.073 0.000 0.851 37 L CB 1.739 43.542 42.059 -0.428 0.000 1.424 37 L HN 0.717 nan 8.230 nan 0.000 0.412 38 G N 2.937 111.850 108.800 0.188 0.000 2.632 38 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.322 38 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.322 38 G C -0.411 174.649 174.900 0.266 0.000 1.326 38 G CA 1.044 46.237 45.100 0.155 0.000 0.986 38 G HN 1.406 nan 8.290 nan 0.000 0.541 39 D N -3.573 116.891 120.400 0.105 0.000 2.652 39 D HA 0.605 5.245 4.640 -0.001 0.000 0.285 39 D C -0.849 175.257 176.300 -0.323 0.000 1.173 39 D CA -0.881 53.145 54.000 0.043 0.000 0.981 39 D CB 0.851 41.642 40.800 -0.013 0.000 1.440 39 D HN 0.364 nan 8.370 nan 0.000 0.485 40 Y N 0.127 120.009 120.300 -0.698 0.000 2.672 40 Y HA 0.545 5.095 4.550 -0.000 0.000 0.272 40 Y C 0.958 176.622 175.900 -0.394 0.000 1.055 40 Y CA 0.070 57.801 58.100 -0.613 0.000 1.151 40 Y CB 0.977 38.995 38.460 -0.736 0.000 1.190 40 Y HN 0.953 nan 8.280 nan 0.000 0.574 41 G N -0.140 108.521 108.800 -0.231 0.000 2.697 41 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.240 41 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.240 41 G C -0.384 174.290 174.900 -0.376 0.000 1.346 41 G CA -0.569 44.376 45.100 -0.258 0.000 0.887 41 G HN 0.260 nan 8.290 nan 0.000 0.569 42 W N 1.089 122.265 121.300 -0.207 0.000 2.237 42 W HA 0.702 5.361 4.660 -0.001 0.000 0.335 42 W C 0.969 177.246 176.519 -0.404 0.000 1.230 42 W CA 0.143 57.389 57.345 -0.164 0.000 1.253 42 W CB 0.619 30.020 29.460 -0.098 0.000 1.129 42 W HN 0.611 nan 8.180 nan 0.000 0.590 43 H N 0.030 119.045 119.070 -0.091 0.000 2.851 43 H HA 0.311 4.866 4.556 -0.000 0.000 0.372 43 H C -0.019 175.208 175.328 -0.169 0.000 1.158 43 H CA -0.788 55.182 56.048 -0.130 0.000 1.159 43 H CB 2.118 31.752 29.762 -0.214 0.000 1.757 43 H HN 0.346 nan 8.280 nan 0.000 0.546 44 T N -0.889 113.759 114.554 0.156 0.000 3.405 44 T HA 0.130 4.480 4.350 -0.001 0.000 0.282 44 T C 0.280 175.196 174.700 0.360 0.000 1.198 44 T CA 0.418 62.656 62.100 0.230 0.000 0.959 44 T CB 0.151 69.131 68.868 0.187 0.000 2.368 44 T HN 0.717 nan 8.240 nan 0.000 0.519 49 D N 1.995 122.398 120.400 0.005 0.000 2.384 49 D HA 0.605 5.245 4.640 -0.001 0.000 0.244 49 D C -0.420 175.883 176.300 0.005 0.000 1.251 49 D CA 0.386 54.384 54.000 -0.002 0.000 0.961 49 D CB 0.735 41.534 40.800 -0.001 0.000 1.116 49 D HN 0.424 nan 8.370 nan 0.000 0.484 50 K N -0.294 120.103 120.400 -0.006 0.000 2.422 50 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 50 K C -1.218 175.386 176.600 0.007 0.000 0.933 50 K CA -0.869 55.416 56.287 -0.003 0.000 0.798 50 K CB 2.469 34.953 32.500 -0.027 0.000 1.238 50 K HN 0.039 nan 8.250 nan 0.000 0.428 51 V N 4.355 124.280 119.914 0.018 0.000 2.406 51 V HA 0.258 4.378 4.120 -0.001 0.000 0.272 51 V C -0.181 175.947 176.094 0.056 0.000 1.043 51 V CA -0.605 61.713 62.300 0.030 0.000 0.915 51 V CB 0.550 32.384 31.823 0.019 0.000 0.988 51 V HN 0.508 nan 8.190 nan 0.000 0.466 52 L N 5.701 126.966 121.223 0.070 0.000 2.282 52 L HA 0.556 4.896 4.340 -0.001 0.000 0.288 52 L C -0.768 176.220 176.870 0.197 0.000 1.033 52 L CA -0.311 54.585 54.840 0.094 0.000 0.807 52 L CB 1.377 43.465 42.059 0.049 0.000 1.209 52 L HN 0.552 nan 8.230 nan 0.000 0.423 53 F N 3.078 123.029 119.950 0.002 0.000 2.499 53 F HA 0.613 5.140 4.527 -0.000 0.000 0.333 53 F C 0.015 175.811 175.800 -0.006 0.000 1.138 53 F CA -1.342 56.660 58.000 0.003 0.000 0.945 53 F CB 1.501 40.508 39.000 0.012 0.000 1.181 53 F HN 0.492 nan 8.300 nan 0.000 0.435 54 A N 6.075 128.754 122.820 -0.236 0.000 2.457 54 A HA 0.485 4.804 4.320 -0.001 0.000 0.298 54 A C 0.451 177.602 177.584 -0.723 0.000 1.288 54 A CA -0.159 51.664 52.037 -0.357 0.000 0.956 54 A CB -0.247 18.659 19.000 -0.156 0.000 1.135 54 A HN 0.748 nan 8.150 nan 0.000 0.535 55 V N 2.329 121.823 119.914 -0.700 0.000 2.331 55 V HA -0.106 4.014 4.120 -0.001 0.000 0.242 55 V C 2.228 178.121 176.094 -0.335 0.000 1.034 55 V CA 2.277 64.175 62.300 -0.670 0.000 1.027 55 V CB -0.457 31.100 31.823 -0.443 0.000 0.667 55 V HN 0.998 nan 8.190 nan 0.000 0.457 56 E N -0.749 119.315 120.200 -0.226 0.000 2.207 56 E HA 0.237 4.587 4.350 -0.001 0.000 0.197 56 E C 1.316 177.858 176.600 -0.097 0.000 0.914 56 E CA 0.726 57.045 56.400 -0.136 0.000 0.914 56 E CB 0.707 30.348 29.700 -0.098 0.000 0.893 56 E HN 0.499 nan 8.360 nan 0.000 0.479 57 G N -0.144 108.604 108.800 -0.086 0.000 3.212 57 G HA2 0.283 4.243 3.960 -0.001 0.000 0.188 57 G HA3 0.283 4.243 3.960 -0.001 0.000 0.188 57 G C -0.801 174.067 174.900 -0.053 0.000 1.254 57 G CA -0.461 44.608 45.100 -0.052 0.000 0.957 57 G HN 0.069 nan 8.290 nan 0.000 0.596 61 V N 2.187 122.099 119.914 -0.003 0.000 2.531 61 V HA 0.476 4.596 4.120 -0.001 0.000 0.301 61 V C -1.015 174.971 176.094 -0.179 0.000 1.034 61 V CA -0.741 61.471 62.300 -0.146 0.000 0.865 61 V CB 1.763 33.468 31.823 -0.197 0.000 0.995 61 V HN 0.858 nan 8.190 nan 0.000 0.424 62 D N 3.152 123.387 120.400 -0.275 0.000 2.253 62 D HA 0.604 5.244 4.640 -0.001 0.000 0.249 62 D C -0.741 175.396 176.300 -0.271 0.000 1.049 62 D CA 0.124 54.057 54.000 -0.112 0.000 0.929 62 D CB 1.847 42.548 40.800 -0.166 0.000 1.176 62 D HN 0.276 nan 8.370 nan 0.000 0.437 63 F N -0.273 119.850 119.950 0.290 0.000 2.561 63 F HA 0.398 4.924 4.527 -0.000 0.000 0.321 63 F C 1.331 177.397 175.800 0.445 0.000 1.065 63 F CA -1.002 57.220 58.000 0.369 0.000 0.934 63 F CB 1.655 40.778 39.000 0.205 0.000 1.215 63 F HN 0.379 nan 8.300 nan 0.000 0.471 64 A N 0.627 123.767 122.820 0.533 0.000 1.986 64 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 64 A C 1.511 179.180 177.584 0.143 0.000 1.171 64 A CA 2.212 54.356 52.037 0.178 0.000 0.640 64 A CB -0.967 18.084 19.000 0.085 0.000 0.811 64 A HN 0.811 nan 8.150 nan 0.000 0.451 65 D N -2.442 118.083 120.400 0.208 0.000 2.323 65 D HA 0.325 4.965 4.640 -0.001 0.000 0.239 65 D C 1.114 177.495 176.300 0.135 0.000 1.129 65 D CA 0.857 54.934 54.000 0.128 0.000 0.865 65 D CB -0.588 40.271 40.800 0.099 0.000 0.913 65 D HN 0.732 nan 8.370 nan 0.000 0.517 66 G N -0.878 108.039 108.800 0.194 0.000 2.225 66 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 66 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 66 G C 0.728 175.741 174.900 0.189 0.000 0.988 66 G CA -0.036 45.168 45.100 0.173 0.000 0.625 66 G HN 0.835 nan 8.290 nan 0.000 0.527 67 G N 0.230 109.154 108.800 0.206 0.000 2.340 67 G HA2 0.519 4.479 3.960 -0.001 0.000 0.245 67 G HA3 0.519 4.479 3.960 -0.001 0.000 0.245 67 G C 0.198 175.321 174.900 0.372 0.000 1.294 67 G CA 1.382 46.591 45.100 0.181 0.000 0.896 67 G HN 1.156 nan 8.290 nan 0.000 0.522 71 I N 3.301 123.900 120.570 0.048 0.000 2.354 71 I HA 0.438 4.608 4.170 -0.001 0.000 0.286 71 I C 0.596 176.729 176.117 0.027 0.000 1.007 71 I CA -0.820 60.507 61.300 0.045 0.000 1.167 71 I CB 1.242 39.267 38.000 0.041 0.000 1.320 71 I HN 0.332 nan 8.210 nan 0.000 0.458 72 R N 3.464 123.983 120.500 0.032 0.000 2.553 72 R HA 0.267 4.607 4.340 -0.001 0.000 0.263 72 R C 0.127 176.430 176.300 0.004 0.000 1.066 72 R CA -0.862 55.248 56.100 0.016 0.000 1.135 72 R CB 1.105 31.418 30.300 0.023 0.000 1.148 72 R HN 0.574 nan 8.270 nan 0.000 0.558 73 E N 0.352 120.540 120.200 -0.020 0.000 2.694 73 E HA -0.083 4.267 4.350 -0.001 0.000 0.250 73 E C 0.349 176.950 176.600 0.001 0.000 0.963 73 E CA 1.094 57.463 56.400 -0.051 0.000 0.949 73 E CB 0.015 29.689 29.700 -0.044 0.000 0.911 73 E HN 0.787 nan 8.360 nan 0.000 0.500 74 G N 3.482 112.278 108.800 -0.006 0.000 2.132 74 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.234 74 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.234 74 G C -0.076 175.047 174.900 0.370 0.000 0.989 74 G CA 0.376 45.621 45.100 0.241 0.000 0.676 74 G HN 0.597 nan 8.290 nan 0.000 0.522 78 V N 1.184 121.123 119.914 0.043 0.000 2.444 78 V HA 0.483 4.602 4.120 -0.001 0.000 0.294 78 V C -0.277 175.846 176.094 0.050 0.000 1.022 78 V CA -0.621 61.698 62.300 0.032 0.000 0.850 78 V CB 1.545 33.378 31.823 0.016 0.000 0.992 78 V HN 0.783 nan 8.190 nan 0.000 0.426 79 V N 8.478 128.411 119.914 0.031 0.000 2.408 79 V HA 0.263 4.383 4.120 -0.001 0.000 0.267 79 V C -1.756 174.339 176.094 0.002 0.000 1.047 79 V CA -1.390 60.937 62.300 0.044 0.000 0.937 79 V CB 1.203 32.951 31.823 -0.125 0.000 0.999 79 V HN 0.732 nan 8.190 nan 0.000 0.472 80 P HA 0.081 nan 4.420 nan 0.000 0.281 80 P C -0.562 176.731 177.300 -0.012 0.000 1.274 80 P CA -0.377 62.730 63.100 0.012 0.000 0.794 80 P CB 0.515 32.227 31.700 0.020 0.000 1.201 81 K N -0.563 119.826 120.400 -0.017 0.000 2.110 81 K HA 0.389 4.709 4.320 -0.001 0.000 0.263 81 K C -0.085 176.496 176.600 -0.032 0.000 0.975 81 K CA -0.200 56.055 56.287 -0.054 0.000 0.895 81 K CB 0.153 32.613 32.500 -0.067 0.000 1.060 81 K HN 0.421 nan 8.250 nan 0.000 0.448 82 S N -0.500 115.164 115.700 -0.061 0.000 3.521 82 S HA -0.157 4.313 4.470 -0.001 0.000 0.328 82 S C -0.348 174.306 174.600 0.090 0.000 1.165 82 S CA 0.850 59.048 58.200 -0.003 0.000 0.941 82 S CB -2.397 60.789 63.200 -0.024 0.000 0.951 82 S HN 0.797 nan 8.310 nan 0.000 0.539 83 V N -1.610 118.402 119.914 0.163 0.000 2.444 83 V HA 0.797 4.916 4.120 -0.001 0.000 0.294 83 V C 0.329 176.681 176.094 0.430 0.000 1.022 83 V CA -0.725 61.734 62.300 0.264 0.000 0.850 83 V CB 1.915 33.917 31.823 0.299 0.000 0.992 83 V HN 0.261 nan 8.190 nan 0.000 0.426 84 S N 6.548 122.460 115.700 0.354 0.000 2.558 84 S HA 0.308 4.777 4.470 -0.001 0.000 0.293 84 S C -0.034 174.883 174.600 0.528 0.000 1.292 84 S CA 0.321 58.755 58.200 0.390 0.000 1.063 84 S CB -0.406 62.952 63.200 0.263 0.000 0.831 84 S HN 1.222 nan 8.310 nan 0.000 0.499 85 H N 0.679 119.934 119.070 0.308 0.000 3.042 85 H HA 0.570 5.126 4.556 -0.000 0.000 0.346 85 H C -1.013 174.233 175.328 -0.136 0.000 1.294 85 H CA -1.286 54.737 56.048 -0.040 0.000 1.141 85 H CB 1.242 30.797 29.762 -0.345 0.000 1.872 85 H HN 0.628 nan 8.280 nan 0.000 0.541 86 R N 1.838 122.034 120.500 -0.506 0.000 2.467 86 R HA 0.367 4.707 4.340 -0.001 0.000 0.299 86 R C -3.204 172.911 176.300 -0.308 0.000 1.120 86 R CA -1.617 54.131 56.100 -0.587 0.000 0.940 86 R CB 1.625 31.119 30.300 -1.342 0.000 1.161 86 R HN 0.309 nan 8.270 nan 0.000 0.506 87 P HA 0.118 nan 4.420 nan 0.000 0.271 87 P C -1.250 176.124 177.300 0.122 0.000 1.218 87 P CA -0.068 63.033 63.100 0.003 0.000 0.780 87 P CB 0.684 32.409 31.700 0.041 0.000 0.901 88 R N -0.102 120.451 120.500 0.087 0.000 2.765 88 R HA 0.744 5.084 4.340 -0.001 0.000 0.277 88 R C -1.866 174.481 176.300 0.077 0.000 1.028 88 R CA -0.929 55.266 56.100 0.157 0.000 0.860 88 R CB 0.652 31.006 30.300 0.090 0.000 1.270 88 R HN 0.284 nan 8.270 nan 0.000 0.484 89 S N 0.058 115.816 115.700 0.098 0.000 2.706 89 S HA 0.129 4.598 4.470 -0.001 0.000 0.270 89 S C 0.031 174.652 174.600 0.036 0.000 1.163 89 S CA -0.547 57.678 58.200 0.041 0.000 1.042 89 S CB 1.804 65.006 63.200 0.003 0.000 1.079 89 S HN 0.774 nan 8.310 nan 0.000 0.474 90 E N 3.559 123.773 120.200 0.023 0.000 2.160 90 E HA -0.030 4.320 4.350 -0.001 0.000 0.195 90 E C 0.794 177.398 176.600 0.006 0.000 0.991 90 E CA 1.765 58.174 56.400 0.016 0.000 0.810 90 E CB 0.121 29.829 29.700 0.013 0.000 0.742 90 E HN 0.660 nan 8.360 nan 0.000 0.466 91 N N -1.328 117.374 118.700 0.004 0.000 2.143 91 N HA 0.237 4.977 4.740 -0.001 0.000 0.229 91 N C -0.827 174.687 175.510 0.006 0.000 1.294 91 N CA 0.745 53.795 53.050 0.000 0.000 0.883 91 N CB 1.613 40.103 38.487 0.005 0.000 1.148 91 N HN 0.126 nan 8.380 nan 0.000 0.511 92 G N 1.119 109.924 108.800 0.008 0.000 3.233 92 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.686 92 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.686 92 G C -1.055 173.866 174.900 0.035 0.000 1.153 92 G CA -0.618 44.518 45.100 0.061 0.000 0.853 92 G HN 0.237 nan 8.290 nan 0.000 0.582 93 C N 2.148 121.457 119.300 0.014 0.000 2.626 93 C HA 0.881 5.341 4.460 -0.001 0.000 0.310 93 C C 0.489 175.425 174.990 -0.090 0.000 1.191 93 C CA -0.161 58.824 59.018 -0.054 0.000 1.517 93 C CB 1.560 29.247 27.740 -0.088 0.000 2.102 93 C HN 1.193 nan 8.230 nan 0.000 0.479 94 S N 4.532 120.157 115.700 -0.124 0.000 2.448 94 S HA 0.534 5.003 4.470 -0.001 0.000 0.320 94 S C -0.698 173.796 174.600 -0.176 0.000 1.071 94 S CA -0.292 57.815 58.200 -0.155 0.000 1.113 94 S CB 0.650 63.762 63.200 -0.147 0.000 0.972 94 S HN 0.683 nan 8.310 nan 0.000 0.465 95 L N 4.543 125.671 121.223 -0.157 0.000 2.307 95 L HA 0.613 4.953 4.340 -0.001 0.000 0.284 95 L C -0.955 175.882 176.870 -0.056 0.000 1.023 95 L CA -0.717 54.048 54.840 -0.124 0.000 0.810 95 L CB 1.434 43.420 42.059 -0.122 0.000 1.231 95 L HN 0.336 nan 8.230 nan 0.000 0.423 96 V N 5.454 125.368 119.914 0.000 0.000 2.435 96 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 96 V C -0.261 175.922 176.094 0.148 0.000 1.030 96 V CA -0.561 61.811 62.300 0.120 0.000 0.881 96 V CB 1.728 33.680 31.823 0.214 0.000 0.983 96 V HN 0.500 nan 8.190 nan 0.000 0.445 97 L N 5.934 127.253 121.223 0.160 0.000 2.362 97 L HA 0.645 4.985 4.340 -0.001 0.000 0.275 97 L C -0.571 176.375 176.870 0.127 0.000 0.998 97 L CA -0.025 54.883 54.840 0.113 0.000 0.820 97 L CB 1.808 43.888 42.059 0.035 0.000 1.270 97 L HN 0.471 nan 8.230 nan 0.000 0.415 98 I N 2.518 123.108 120.570 0.033 0.000 2.433 98 I HA 0.516 4.686 4.170 -0.001 0.000 0.292 98 I C -0.441 175.662 176.117 -0.022 0.000 1.001 98 I CA -0.416 60.816 61.300 -0.114 0.000 1.119 98 I CB 1.835 39.712 38.000 -0.205 0.000 1.289 98 I HN 0.685 nan 8.210 nan 0.000 0.438 99 E N 5.919 126.113 120.200 -0.010 0.000 2.416 99 E HA 0.551 4.901 4.350 -0.001 0.000 0.273 99 E C -1.395 175.209 176.600 0.007 0.000 0.935 99 E CA -1.023 55.397 56.400 0.033 0.000 0.784 99 E CB 1.908 31.640 29.700 0.053 0.000 1.301 99 E HN 0.217 nan 8.360 nan 0.000 0.454 100 L N 1.702 122.881 121.223 -0.074 0.000 2.452 100 L HA 0.301 4.641 4.340 -0.001 0.000 0.267 100 L C 1.081 177.864 176.870 -0.146 0.000 1.188 100 L CA 0.596 55.283 54.840 -0.255 0.000 0.821 100 L CB 0.634 42.540 42.059 -0.255 0.000 1.102 100 L HN 1.016 nan 8.230 nan 0.000 0.470 101 S N 0.000 115.594 115.700 -0.176 0.000 2.498 101 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 101 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 101 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517