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 2ii7_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPYG NGPEPQXXXH ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHTRL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 2.988 124.216 121.223 0.010 0.000 2.427 2 L HA 0.901 5.242 4.340 0.002 0.000 0.264 2 L C -0.501 176.380 176.870 0.017 0.000 0.989 2 L CA -0.574 54.274 54.840 0.013 0.000 0.865 2 L CB 1.664 43.731 42.059 0.013 0.000 1.209 2 L HN 0.399 nan 8.230 nan 0.000 0.430 3 S N 3.593 119.304 115.700 0.019 0.000 2.554 3 S HA 0.877 5.349 4.470 0.002 0.000 0.278 3 S C -0.250 174.372 174.600 0.036 0.000 1.242 3 S CA -0.539 57.677 58.200 0.026 0.000 1.051 3 S CB 1.436 64.650 63.200 0.023 0.000 0.986 3 S HN 0.637 nan 8.310 nan 0.000 0.502 4 I N 0.833 121.434 120.570 0.052 0.000 3.074 4 I HA 0.781 4.952 4.170 0.002 0.000 0.310 4 I C 0.692 176.878 176.117 0.116 0.000 1.153 4 I CA -0.579 60.763 61.300 0.070 0.000 0.993 4 I CB 1.908 39.947 38.000 0.065 0.000 1.237 4 I HN 1.091 nan 8.210 nan 0.000 0.443 5 G N 2.574 111.470 108.800 0.160 0.000 2.568 5 G HA2 -0.074 3.888 3.960 0.002 0.000 0.222 5 G HA3 -0.074 3.888 3.960 0.002 0.000 0.222 5 G C -0.916 174.106 174.900 0.203 0.000 1.321 5 G CA -0.231 45.050 45.100 0.300 0.000 0.893 5 G HN 0.998 nan 8.290 nan 0.000 0.569 6 R N -2.425 118.247 120.500 0.287 0.000 2.846 6 R HA 0.757 5.098 4.340 0.002 0.000 0.263 6 R C 0.784 177.181 176.300 0.162 0.000 1.080 6 R CA 0.030 56.160 56.100 0.049 0.000 0.961 6 R CB 0.806 30.933 30.300 -0.289 0.000 1.231 6 R HN 1.142 nan 8.270 nan 0.000 0.465 7 T N -3.375 111.205 114.554 0.043 0.000 3.107 7 T HA 0.199 4.550 4.350 0.002 0.000 0.249 7 T C 0.365 175.124 174.700 0.099 0.000 1.096 7 T CA -0.283 61.875 62.100 0.096 0.000 1.012 7 T CB -0.553 68.346 68.868 0.050 0.000 0.977 7 T HN 0.480 nan 8.240 nan 0.000 0.527 8 C N 1.027 120.316 119.300 -0.019 0.000 2.752 8 C HA 0.718 5.179 4.460 0.002 0.000 0.360 8 C C -2.124 172.756 174.990 -0.184 0.000 1.081 8 C CA -1.223 57.796 59.018 0.002 0.000 1.272 8 C CB -0.108 27.613 27.740 -0.032 0.000 1.754 8 C HN 0.619 nan 8.230 nan 0.000 0.483 9 W N 3.641 124.955 121.300 0.024 0.000 2.962 9 W HA 0.762 5.423 4.660 0.002 0.000 0.341 9 W C -0.220 176.313 176.519 0.023 0.000 1.155 9 W CA -0.267 57.089 57.345 0.019 0.000 1.165 9 W CB 1.854 31.326 29.460 0.019 0.000 1.435 9 W HN 0.952 nan 8.180 nan 0.000 0.546 10 A N 2.204 125.173 122.820 0.248 0.000 2.449 10 A HA 0.902 5.223 4.320 0.002 0.000 0.302 10 A C -1.601 176.059 177.584 0.125 0.000 1.048 10 A CA -0.740 51.377 52.037 0.134 0.000 0.708 10 A CB 1.030 20.050 19.000 0.033 0.000 1.274 10 A HN 0.598 nan 8.150 nan 0.000 0.410 11 I N 2.224 122.841 120.570 0.079 0.000 2.439 11 I HA 0.358 4.529 4.170 0.002 0.000 0.283 11 I C 1.101 177.198 176.117 -0.032 0.000 1.023 11 I CA -0.569 60.759 61.300 0.046 0.000 1.100 11 I CB 2.036 40.051 38.000 0.024 0.000 1.238 11 I HN 0.800 nan 8.210 nan 0.000 0.445 12 A N 4.328 127.128 122.820 -0.033 0.000 2.066 12 A HA -0.047 4.275 4.320 0.002 0.000 0.218 12 A C 0.894 178.403 177.584 -0.126 0.000 1.157 12 A CA 1.183 53.174 52.037 -0.076 0.000 0.670 12 A CB -0.141 18.826 19.000 -0.054 0.000 0.804 12 A HN 0.704 nan 8.150 nan 0.000 0.453 13 E N -0.925 119.196 120.200 -0.132 0.000 2.195 13 E HA 0.574 4.925 4.350 0.002 0.000 0.271 13 E C -0.368 175.969 176.600 -0.439 0.000 0.923 13 E CA 0.004 56.284 56.400 -0.201 0.000 0.790 13 E CB 1.578 31.230 29.700 -0.080 0.000 1.155 13 E HN 0.285 nan 8.360 nan 0.000 0.402 14 G N 2.600 110.964 108.800 -0.728 0.000 2.761 14 G HA2 0.473 4.434 3.960 0.002 0.000 0.296 14 G HA3 0.473 4.434 3.960 0.002 0.000 0.296 14 G C -2.260 171.985 174.900 -1.091 0.000 1.416 14 G CA -0.581 43.550 45.100 -1.614 0.000 1.105 14 G HN 0.383 nan 8.290 nan 0.000 0.565 15 Y N 2.049 122.005 120.300 -0.573 0.000 2.424 15 Y HA 0.591 5.142 4.550 0.001 0.000 0.323 15 Y C -1.511 174.460 175.900 0.117 0.000 1.174 15 Y CA -1.139 56.941 58.100 -0.034 0.000 1.060 15 Y CB 1.433 39.853 38.460 -0.068 0.000 1.314 15 Y HN 0.573 nan 8.280 nan 0.000 0.439 16 I N 8.418 128.705 120.570 -0.473 0.000 2.382 16 I HA 0.391 4.563 4.170 0.002 0.000 0.286 16 I C -2.463 173.231 176.117 -0.704 0.000 1.002 16 I CA -2.260 58.772 61.300 -0.446 0.000 1.135 16 I CB 1.821 39.541 38.000 -0.465 0.000 1.288 16 I HN 0.430 nan 8.210 nan 0.000 0.448 17 P HA 0.052 nan 4.420 nan 0.000 0.265 17 P C -2.404 174.908 177.300 0.021 0.000 1.193 17 P CA -0.833 62.229 63.100 -0.064 0.000 0.765 17 P CB -0.139 31.665 31.700 0.172 0.000 0.823 18 P HA 0.119 nan 4.420 nan 0.000 0.281 18 P C -1.393 175.973 177.300 0.109 0.000 1.286 18 P CA 0.013 63.132 63.100 0.032 0.000 0.772 18 P CB 0.072 31.802 31.700 0.050 0.000 0.862 19 Y N 0.650 121.024 120.300 0.123 0.000 2.545 19 Y HA 0.712 5.264 4.550 0.003 0.000 0.348 19 Y C 0.684 176.625 175.900 0.068 0.000 1.002 19 Y CA -1.604 56.547 58.100 0.086 0.000 1.039 19 Y CB 0.284 38.793 38.460 0.082 0.000 1.271 19 Y HN 0.474 nan 8.280 nan 0.000 0.467 20 G N 1.069 110.005 108.800 0.226 0.000 2.855 20 G HA2 -0.096 3.866 3.960 0.002 0.000 0.248 20 G HA3 -0.096 3.866 3.960 0.002 0.000 0.248 20 G C -0.068 174.914 174.900 0.137 0.000 1.243 20 G CA -0.619 44.560 45.100 0.131 0.000 0.881 20 G HN 0.799 nan 8.290 nan 0.000 0.598 21 N N 1.331 120.072 118.700 0.069 0.000 3.027 21 N HA 0.177 4.919 4.740 0.002 0.000 0.309 21 N C 0.654 176.221 175.510 0.095 0.000 1.222 21 N CA 0.710 53.793 53.050 0.055 0.000 1.187 21 N CB 0.435 38.932 38.487 0.018 0.000 1.458 21 N HN 0.662 nan 8.380 nan 0.000 0.535 22 G N 0.669 109.573 108.800 0.173 0.000 3.003 22 G HA2 0.520 4.482 3.960 0.002 0.000 0.243 22 G HA3 0.520 4.482 3.960 0.002 0.000 0.243 22 G C -2.812 172.189 174.900 0.170 0.000 1.176 22 G CA -0.413 44.770 45.100 0.139 0.000 0.812 22 G HN 0.125 nan 8.290 nan 0.000 0.584 23 P HA 0.383 nan 4.420 nan 0.000 0.284 23 P C -0.937 176.240 177.300 -0.205 0.000 1.258 23 P CA -0.561 62.540 63.100 0.003 0.000 0.824 23 P CB 1.540 33.231 31.700 -0.015 0.000 1.038 24 E N 3.275 123.269 120.200 -0.343 0.000 1.944 24 E HA 0.078 4.429 4.350 0.002 0.000 0.272 24 E C -1.528 174.857 176.600 -0.358 0.000 1.195 24 E CA -1.734 54.214 56.400 -0.753 0.000 0.926 24 E CB -0.197 29.228 29.700 -0.458 0.000 1.051 24 E HN 0.282 nan 8.360 nan 0.000 0.404 25 P HA -0.212 nan 4.420 nan 0.000 0.248 25 P C -0.013 177.225 177.300 -0.104 0.000 1.127 25 P CA 0.577 63.588 63.100 -0.148 0.000 0.801 25 P CB 0.116 31.749 31.700 -0.111 0.000 0.732 31 E N 2.115 122.338 120.200 0.038 0.000 2.406 31 E HA 0.195 4.546 4.350 0.002 0.000 0.247 31 E C -0.527 176.230 176.600 0.261 0.000 1.160 31 E CA 0.685 57.189 56.400 0.174 0.000 0.950 31 E CB 0.323 30.191 29.700 0.280 0.000 0.993 31 E HN 0.480 nan 8.360 nan 0.000 0.472 32 T N 2.902 117.556 114.554 0.167 0.000 2.893 32 T HA 0.481 4.832 4.350 0.002 0.000 0.291 32 T C -0.888 173.796 174.700 -0.026 0.000 1.028 32 T CA -0.757 61.367 62.100 0.040 0.000 0.995 32 T CB 1.580 70.471 68.868 0.037 0.000 1.051 32 T HN 0.122 nan 8.240 nan 0.000 0.470 33 V N 1.916 121.670 119.914 -0.266 0.000 2.334 33 V HA 0.295 4.417 4.120 0.002 0.000 0.281 33 V C -0.135 175.798 176.094 -0.269 0.000 1.016 33 V CA -0.817 61.311 62.300 -0.288 0.000 0.832 33 V CB 0.717 32.258 31.823 -0.470 0.000 0.999 33 V HN 1.068 nan 8.190 nan 0.000 0.439 34 C N 6.860 125.989 119.300 -0.286 0.000 2.347 34 C HA 0.651 5.113 4.460 0.002 0.000 0.353 34 C C 0.238 175.064 174.990 -0.272 0.000 1.273 34 C CA -0.689 58.103 59.018 -0.378 0.000 1.861 34 C CB -0.440 26.961 27.740 -0.564 0.000 2.420 34 C HN 0.689 nan 8.230 nan 0.000 0.542 35 I N 3.997 124.458 120.570 -0.182 0.000 2.509 35 I HA 0.507 4.678 4.170 0.002 0.000 0.293 35 I C -0.573 175.490 176.117 -0.089 0.000 1.020 35 I CA -0.563 60.636 61.300 -0.169 0.000 1.088 35 I CB 1.560 39.480 38.000 -0.133 0.000 1.267 35 I HN 0.377 nan 8.210 nan 0.000 0.430 36 L N 6.032 127.193 121.223 -0.103 0.000 2.365 36 L HA 0.508 4.849 4.340 0.002 0.000 0.273 36 L C -0.863 175.990 176.870 -0.028 0.000 1.000 36 L CA -0.100 54.713 54.840 -0.045 0.000 0.819 36 L CB 1.668 43.702 42.059 -0.041 0.000 1.284 36 L HN 0.670 nan 8.230 nan 0.000 0.418 37 N N 3.540 122.236 118.700 -0.007 0.000 2.746 37 N HA 0.461 5.202 4.740 0.002 0.000 0.250 37 N C 0.093 175.607 175.510 0.007 0.000 1.146 37 N CA 0.186 53.237 53.050 0.003 0.000 0.828 37 N CB 1.342 39.830 38.487 0.002 0.000 1.158 37 N HN 0.855 nan 8.380 nan 0.000 0.519 38 A N 2.000 124.828 122.820 0.012 0.000 2.238 38 A HA 0.242 4.563 4.320 0.002 0.000 0.208 38 A C 1.134 178.725 177.584 0.011 0.000 1.177 38 A CA 0.090 52.134 52.037 0.012 0.000 0.804 38 A CB -0.123 18.887 19.000 0.017 0.000 0.823 38 A HN 0.591 nan 8.150 nan 0.000 0.482 39 G N -1.153 107.653 108.800 0.010 0.000 2.621 39 G HA2 0.353 4.314 3.960 0.002 0.000 0.271 39 G HA3 0.353 4.314 3.960 0.002 0.000 0.271 39 G C -0.126 174.774 174.900 0.000 0.000 1.236 39 G CA -0.127 44.977 45.100 0.006 0.000 0.958 39 G HN 0.171 nan 8.290 nan 0.000 0.512 40 D N -1.144 119.254 120.400 -0.003 0.000 2.369 40 D HA 0.088 4.729 4.640 0.002 0.000 0.211 40 D C 0.445 176.738 176.300 -0.012 0.000 1.077 40 D CA 0.329 54.326 54.000 -0.005 0.000 0.842 40 D CB 0.901 41.700 40.800 -0.002 0.000 0.947 40 D HN 0.533 nan 8.370 nan 0.000 0.509 41 E N 1.232 121.419 120.200 -0.023 0.000 2.199 41 E HA 0.157 4.509 4.350 0.002 0.000 0.269 41 E C -0.933 175.628 176.600 -0.065 0.000 0.899 41 E CA -0.755 55.619 56.400 -0.044 0.000 0.772 41 E CB 1.448 31.114 29.700 -0.056 0.000 1.155 41 E HN -0.266 nan 8.360 nan 0.000 0.408 42 D N 1.892 122.244 120.400 -0.080 0.000 2.472 42 D HA 0.150 4.791 4.640 0.002 0.000 0.237 42 D C -0.721 175.465 176.300 -0.189 0.000 1.141 42 D CA 0.438 54.388 54.000 -0.083 0.000 0.875 42 D CB 1.085 41.872 40.800 -0.021 0.000 1.192 42 D HN 0.444 nan 8.370 nan 0.000 0.450 43 A N 2.994 125.763 122.820 -0.084 0.000 2.249 43 A HA 0.269 4.590 4.320 0.002 0.000 0.314 43 A C -0.576 177.038 177.584 0.050 0.000 1.290 43 A CA -0.546 51.451 52.037 -0.067 0.000 0.893 43 A CB 0.059 19.057 19.000 -0.003 0.000 1.165 43 A HN 0.636 nan 8.150 nan 0.000 0.530 44 H N 2.214 121.303 119.070 0.030 0.000 2.908 44 H HA 0.323 4.880 4.556 0.002 0.000 0.269 44 H C -0.293 175.059 175.328 0.040 0.000 1.303 44 H CA -0.699 55.367 56.048 0.031 0.000 1.341 44 H CB 0.578 30.357 29.762 0.028 0.000 1.519 44 H HN 0.415 nan 8.280 nan 0.000 0.505 45 V N 3.616 123.621 119.914 0.151 0.000 2.686 45 V HA 0.048 4.169 4.120 0.002 0.000 0.295 45 V C 0.438 176.595 176.094 0.106 0.000 1.055 45 V CA -0.080 62.284 62.300 0.108 0.000 1.050 45 V CB 1.217 33.081 31.823 0.068 0.000 0.984 45 V HN 0.802 nan 8.190 nan 0.000 0.482 46 E N 4.460 124.726 120.200 0.111 0.000 2.244 46 E HA 0.511 4.863 4.350 0.002 0.000 0.260 46 E C -1.229 175.452 176.600 0.136 0.000 0.884 46 E CA -0.443 56.028 56.400 0.118 0.000 0.777 46 E CB 2.354 32.117 29.700 0.106 0.000 1.197 46 E HN 0.526 nan 8.360 nan 0.000 0.416 47 I N 2.021 122.690 120.570 0.164 0.000 2.392 47 I HA 0.319 4.491 4.170 0.002 0.000 0.295 47 I C -0.080 176.160 176.117 0.205 0.000 0.985 47 I CA -0.434 60.958 61.300 0.155 0.000 1.221 47 I CB 1.894 39.938 38.000 0.073 0.000 1.366 47 I HN 0.324 nan 8.210 nan 0.000 0.467 48 T N 6.278 120.930 114.554 0.163 0.000 2.824 48 T HA 0.526 4.878 4.350 0.002 0.000 0.282 48 T C -0.303 174.417 174.700 0.033 0.000 0.993 48 T CA -0.426 61.733 62.100 0.099 0.000 0.967 48 T CB 1.512 70.412 68.868 0.054 0.000 0.960 48 T HN 0.157 nan 8.240 nan 0.000 0.441 49 I N 3.470 123.980 120.570 -0.099 0.000 2.377 49 I HA 0.412 4.583 4.170 0.002 0.000 0.293 49 I C -0.657 175.232 176.117 -0.379 0.000 0.987 49 I CA -0.951 60.239 61.300 -0.184 0.000 1.185 49 I CB 0.886 38.690 38.000 -0.326 0.000 1.341 49 I HN 0.622 nan 8.210 nan 0.000 0.455 50 Y N 5.592 125.710 120.300 -0.304 0.000 2.487 50 Y HA 0.562 5.113 4.550 0.002 0.000 0.337 50 Y C -0.339 175.252 175.900 -0.516 0.000 1.076 50 Y CA -0.421 57.515 58.100 -0.273 0.000 1.115 50 Y CB 1.543 39.950 38.460 -0.088 0.000 1.235 50 Y HN 0.341 nan 8.280 nan 0.000 0.468 51 Y N -1.241 119.201 120.300 0.238 0.000 2.633 51 Y HA 0.277 4.829 4.550 0.003 0.000 0.339 51 Y C 1.041 177.023 175.900 0.138 0.000 1.045 51 Y CA -0.946 57.254 58.100 0.167 0.000 1.098 51 Y CB 1.830 40.354 38.460 0.107 0.000 1.296 51 Y HN 0.540 nan 8.280 nan 0.000 0.494 52 S N -1.602 114.262 115.700 0.275 0.000 2.501 52 S HA -0.038 4.433 4.470 0.002 0.000 0.220 52 S C 0.372 175.056 174.600 0.141 0.000 0.997 52 S CA 1.121 59.420 58.200 0.165 0.000 0.919 52 S CB -0.195 63.081 63.200 0.127 0.000 0.778 52 S HN 0.784 nan 8.310 nan 0.000 0.523 53 D N 0.725 121.219 120.400 0.157 0.000 2.480 53 D HA 0.160 4.801 4.640 0.002 0.000 0.243 53 D C 0.426 176.781 176.300 0.090 0.000 1.120 53 D CA -0.084 53.976 54.000 0.100 0.000 0.835 53 D CB -0.075 40.766 40.800 0.067 0.000 1.204 53 D HN 0.580 nan 8.370 nan 0.000 0.513 54 K N -0.147 120.327 120.400 0.122 0.000 2.346 54 K HA 0.488 4.809 4.320 0.002 0.000 0.238 54 K C -0.155 176.536 176.600 0.152 0.000 1.039 54 K CA -0.908 55.434 56.287 0.090 0.000 0.861 54 K CB 1.683 34.186 32.500 0.006 0.000 1.278 54 K HN -0.281 nan 8.250 nan 0.000 0.460 55 E N 1.185 121.449 120.200 0.106 0.000 2.392 55 E HA 0.173 4.524 4.350 0.002 0.000 0.256 55 E C -2.150 174.518 176.600 0.113 0.000 1.145 55 E CA -1.631 54.829 56.400 0.100 0.000 0.929 55 E CB 0.158 29.891 29.700 0.055 0.000 0.998 55 E HN 0.410 nan 8.360 nan 0.000 0.442 56 P HA -0.007 nan 4.420 nan 0.000 0.266 56 P C -0.664 176.613 177.300 -0.039 0.000 1.195 56 P CA 0.018 63.007 63.100 -0.185 0.000 0.768 56 P CB 0.436 31.803 31.700 -0.556 0.000 0.838 57 V N 3.618 123.559 119.914 0.044 0.000 2.406 57 V HA 0.352 4.473 4.120 0.002 0.000 0.272 57 V C 1.359 177.520 176.094 0.111 0.000 1.043 57 V CA -0.148 62.235 62.300 0.138 0.000 0.915 57 V CB 0.458 32.475 31.823 0.322 0.000 0.988 57 V HN 0.877 nan 8.190 nan 0.000 0.466 58 G N 6.986 115.792 108.800 0.011 0.000 3.748 58 G HA2 -0.061 3.901 3.960 0.002 0.000 0.279 58 G HA3 -0.061 3.901 3.960 0.002 0.000 0.279 58 G C -2.480 172.420 174.900 -0.001 0.000 1.302 58 G CA -0.552 44.529 45.100 -0.032 0.000 0.919 58 G HN 0.630 nan 8.290 nan 0.000 0.638 59 P HA 0.104 nan 4.420 nan 0.000 0.265 59 P C -0.882 176.415 177.300 -0.006 0.000 1.222 59 P CA 0.304 63.433 63.100 0.047 0.000 0.767 59 P CB 0.092 31.804 31.700 0.020 0.000 0.801 60 Y N 3.422 123.730 120.300 0.013 0.000 2.535 60 Y HA 0.256 4.807 4.550 0.002 0.000 0.349 60 Y C 1.408 177.315 175.900 0.011 0.000 0.992 60 Y CA -0.091 58.016 58.100 0.012 0.000 1.248 60 Y CB 0.365 38.837 38.460 0.021 0.000 1.124 60 Y HN 0.145 nan 8.280 nan 0.000 0.520 61 R N 3.770 124.317 120.500 0.079 0.000 2.582 61 R HA 0.717 5.058 4.340 0.002 0.000 0.271 61 R C -0.770 175.565 176.300 0.059 0.000 1.078 61 R CA -0.667 55.467 56.100 0.056 0.000 1.127 61 R CB 1.132 31.435 30.300 0.005 0.000 1.038 61 R HN 0.741 nan 8.270 nan 0.000 0.500 62 L N -0.976 120.277 121.223 0.051 0.000 2.866 62 L HA 0.385 4.726 4.340 0.002 0.000 0.262 62 L C -1.738 175.167 176.870 0.059 0.000 0.986 62 L CA -0.545 54.322 54.840 0.045 0.000 0.925 62 L CB 2.702 44.788 42.059 0.045 0.000 1.484 62 L HN 0.569 nan 8.230 nan 0.000 0.414 63 T N 1.859 116.448 114.554 0.058 0.000 2.876 63 T HA 0.629 4.980 4.350 0.002 0.000 0.289 63 T C -1.100 173.640 174.700 0.067 0.000 1.014 63 T CA -0.380 61.778 62.100 0.097 0.000 0.986 63 T CB 2.086 71.025 68.868 0.120 0.000 1.021 63 T HN 0.397 nan 8.240 nan 0.000 0.458 64 V N 5.126 125.079 119.914 0.066 0.000 2.325 64 V HA 0.330 4.452 4.120 0.002 0.000 0.280 64 V C -2.366 173.747 176.094 0.031 0.000 1.016 64 V CA -2.152 60.169 62.300 0.035 0.000 0.818 64 V CB 0.986 32.819 31.823 0.018 0.000 1.019 64 V HN 0.680 nan 8.190 nan 0.000 0.434 65 P HA 0.047 nan 4.420 nan 0.000 0.267 65 P C 0.165 177.471 177.300 0.009 0.000 1.195 65 P CA 0.331 63.445 63.100 0.023 0.000 0.773 65 P CB 0.514 32.226 31.700 0.020 0.000 0.837 66 A N 3.566 126.387 122.820 0.003 0.000 2.507 66 A HA 0.006 4.327 4.320 0.002 0.000 0.235 66 A C 0.590 178.176 177.584 0.002 0.000 1.070 66 A CA 0.053 52.089 52.037 -0.002 0.000 0.768 66 A CB -0.730 18.267 19.000 -0.005 0.000 1.011 66 A HN 0.667 nan 8.150 nan 0.000 0.502 67 R N -0.368 120.133 120.500 0.003 0.000 3.301 67 R HA -0.171 4.171 4.340 0.002 0.000 0.249 67 R C -0.394 175.909 176.300 0.004 0.000 0.964 67 R CA 1.089 57.191 56.100 0.004 0.000 0.653 67 R CB -1.276 29.026 30.300 0.004 0.000 1.043 67 R HN 0.683 nan 8.270 nan 0.000 0.454 68 R N -1.098 119.405 120.500 0.005 0.000 2.739 68 R HA 0.444 4.786 4.340 0.002 0.000 0.271 68 R C -0.151 176.155 176.300 0.009 0.000 1.010 68 R CA -0.698 55.406 56.100 0.006 0.000 0.897 68 R CB 1.985 32.288 30.300 0.006 0.000 1.236 68 R HN 0.078 nan 8.270 nan 0.000 0.466 69 T N -0.072 114.491 114.554 0.015 0.000 2.927 69 T HA 0.628 4.980 4.350 0.002 0.000 0.286 69 T C -1.275 173.455 174.700 0.049 0.000 1.040 69 T CA -0.590 61.532 62.100 0.037 0.000 1.010 69 T CB 1.209 70.118 68.868 0.067 0.000 1.177 69 T HN 0.530 nan 8.240 nan 0.000 0.546 70 K N 1.962 122.428 120.400 0.111 0.000 2.575 70 K HA 0.250 4.571 4.320 0.002 0.000 0.271 70 K C -1.930 174.797 176.600 0.213 0.000 1.013 70 K CA -0.595 55.760 56.287 0.113 0.000 0.939 70 K CB 0.370 32.892 32.500 0.037 0.000 1.328 70 K HN 0.688 nan 8.250 nan 0.000 0.450 71 H N 1.442 120.483 119.070 -0.049 0.000 2.620 71 H HA 0.319 4.877 4.556 0.002 0.000 0.313 71 H C -0.580 174.704 175.328 -0.074 0.000 1.075 71 H CA -0.426 55.588 56.048 -0.057 0.000 1.397 71 H CB 1.398 31.145 29.762 -0.026 0.000 1.446 71 H HN 0.147 nan 8.280 nan 0.000 0.493 72 V N 5.263 125.156 119.914 -0.034 0.000 2.376 72 V HA 0.304 4.425 4.120 0.002 0.000 0.287 72 V C 0.320 176.303 176.094 -0.184 0.000 1.015 72 V CA -0.869 61.362 62.300 -0.115 0.000 0.834 72 V CB 0.876 32.580 31.823 -0.198 0.000 1.001 72 V HN 0.691 nan 8.190 nan 0.000 0.428 73 R N 3.206 123.662 120.500 -0.073 0.000 2.347 73 R HA 0.287 4.628 4.340 0.002 0.000 0.304 73 R C 0.531 176.805 176.300 -0.044 0.000 1.072 73 R CA -0.215 55.874 56.100 -0.019 0.000 0.980 73 R CB 0.516 30.852 30.300 0.060 0.000 0.986 73 R HN 0.604 nan 8.270 nan 0.000 0.448 74 F N 1.423 121.381 119.950 0.014 0.000 2.161 74 F HA -0.270 4.259 4.527 0.004 0.000 0.300 74 F C 2.352 178.129 175.800 -0.038 0.000 1.089 74 F CA 1.417 59.403 58.000 -0.024 0.000 1.282 74 F CB -0.231 38.808 39.000 0.065 0.000 1.010 74 F HN 0.624 nan 8.300 nan 0.000 0.485 75 N N 0.651 119.465 118.700 0.189 0.000 2.205 75 N HA -0.180 4.561 4.740 0.002 0.000 0.186 75 N C 1.050 176.644 175.510 0.140 0.000 1.015 75 N CA 1.582 54.718 53.050 0.143 0.000 0.862 75 N CB -0.295 38.281 38.487 0.148 0.000 0.986 75 N HN 0.211 nan 8.380 nan 0.000 0.429 76 D N 0.001 120.464 120.400 0.105 0.000 2.348 76 D HA 0.006 4.647 4.640 0.002 0.000 0.216 76 D C 0.065 176.418 176.300 0.090 0.000 0.970 76 D CA 0.080 54.131 54.000 0.085 0.000 0.889 76 D CB -0.008 40.825 40.800 0.056 0.000 0.912 76 D HN 0.156 nan 8.370 nan 0.000 0.524 77 L N 1.362 122.643 121.223 0.096 0.000 2.416 77 L HA 0.150 4.491 4.340 0.002 0.000 0.272 77 L C 1.046 178.046 176.870 0.217 0.000 1.161 77 L CA 0.506 55.443 54.840 0.162 0.000 0.845 77 L CB 0.583 42.678 42.059 0.059 0.000 1.119 77 L HN 0.060 nan 8.230 nan 0.000 0.464 78 N N -0.932 117.912 118.700 0.240 0.000 1.952 78 N HA 0.083 4.824 4.740 0.002 0.000 0.231 78 N C -0.774 174.770 175.510 0.057 0.000 1.378 78 N CA -0.386 52.753 53.050 0.149 0.000 0.828 78 N CB 0.205 38.741 38.487 0.081 0.000 1.097 78 N HN 0.407 nan 8.380 nan 0.000 0.476 79 D N 0.466 120.861 120.400 -0.008 0.000 2.391 79 D HA 0.432 5.074 4.640 0.002 0.000 0.245 79 D C -1.959 174.025 176.300 -0.526 0.000 1.069 79 D CA -2.202 51.694 54.000 -0.173 0.000 0.831 79 D CB 2.355 43.098 40.800 -0.095 0.000 1.204 79 D HN -0.184 nan 8.370 nan 0.000 0.503 80 P HA 0.068 nan 4.420 nan 0.000 0.218 80 P C -0.586 176.590 177.300 -0.207 0.000 1.148 80 P CA 0.935 63.822 63.100 -0.355 0.000 0.822 80 P CB 0.341 31.837 31.700 -0.340 0.000 0.784 81 A N -2.876 119.841 122.820 -0.172 0.000 2.610 81 A HA 0.628 4.949 4.320 0.002 0.000 0.291 81 A C -3.061 174.617 177.584 0.156 0.000 1.086 81 A CA -1.555 50.486 52.037 0.006 0.000 0.677 81 A CB 0.510 19.514 19.000 0.006 0.000 1.278 81 A HN -0.259 nan 8.150 nan 0.000 0.414 82 P HA 0.510 nan 4.420 nan 0.000 0.274 82 P C -0.802 176.555 177.300 0.095 0.000 1.246 82 P CA -0.226 62.941 63.100 0.112 0.000 0.795 82 P CB 0.401 32.129 31.700 0.046 0.000 1.006 83 I N 3.234 123.840 120.570 0.059 0.000 2.342 83 I HA 0.258 4.429 4.170 0.002 0.000 0.291 83 I C -2.020 174.118 176.117 0.035 0.000 1.010 83 I CA -2.285 58.997 61.300 -0.029 0.000 1.308 83 I CB 0.062 37.872 38.000 -0.316 0.000 1.400 83 I HN 0.218 nan 8.210 nan 0.000 0.488 84 P HA 0.046 nan 4.420 nan 0.000 0.264 84 P C -0.486 176.880 177.300 0.111 0.000 1.193 84 P CA 0.247 63.350 63.100 0.006 0.000 0.763 84 P CB 0.186 31.839 31.700 -0.078 0.000 0.810 85 H N 1.600 120.597 119.070 -0.122 0.000 2.597 85 H HA 0.014 4.571 4.556 0.002 0.000 0.370 85 H C 0.709 175.955 175.328 -0.137 0.000 1.281 85 H CA -0.498 55.451 56.048 -0.165 0.000 1.422 85 H CB 0.441 30.070 29.762 -0.223 0.000 1.524 85 H HN 0.583 nan 8.280 nan 0.000 0.607 86 D N 0.881 121.186 120.400 -0.158 0.000 2.708 86 D HA -0.163 4.479 4.640 0.002 0.000 0.236 86 D C -1.078 175.353 176.300 0.217 0.000 1.146 86 D CA 0.689 54.684 54.000 -0.009 0.000 0.662 86 D CB -0.787 40.082 40.800 0.116 0.000 1.059 86 D HN 0.535 nan 8.370 nan 0.000 0.428 87 T N 1.325 116.001 114.554 0.203 0.000 2.921 87 T HA 0.204 4.555 4.350 0.002 0.000 0.297 87 T C -0.694 174.308 174.700 0.504 0.000 1.013 87 T CA -0.855 61.443 62.100 0.330 0.000 0.990 87 T CB 1.911 70.927 68.868 0.247 0.000 1.023 87 T HN -0.070 nan 8.240 nan 0.000 0.447 88 D N 3.353 124.003 120.400 0.418 0.000 2.339 88 D HA 0.412 5.054 4.640 0.002 0.000 0.256 88 D C -0.088 176.388 176.300 0.293 0.000 1.214 88 D CA 0.168 54.346 54.000 0.296 0.000 0.877 88 D CB 0.529 41.405 40.800 0.127 0.000 1.111 88 D HN 0.438 nan 8.370 nan 0.000 0.478 89 F N 0.460 120.416 119.950 0.009 0.000 2.740 89 F HA 0.880 5.407 4.527 0.001 0.000 0.357 89 F C -0.893 174.793 175.800 -0.192 0.000 1.141 89 F CA -1.395 56.505 58.000 -0.166 0.000 1.044 89 F CB 0.934 39.715 39.000 -0.365 0.000 1.430 89 F HN 0.266 nan 8.300 nan 0.000 0.518 90 A N 0.335 123.114 122.820 -0.069 0.000 2.587 90 A HA 0.827 5.149 4.320 0.002 0.000 0.293 90 A C -1.205 176.437 177.584 0.096 0.000 1.087 90 A CA -0.147 51.820 52.037 -0.117 0.000 0.692 90 A CB 1.242 20.193 19.000 -0.083 0.000 1.291 90 A HN 1.602 nan 8.150 nan 0.000 0.407 91 S N -0.620 115.134 115.700 0.090 0.000 2.588 91 S HA 0.802 5.273 4.470 0.002 0.000 0.275 91 S C -1.285 173.443 174.600 0.213 0.000 1.130 91 S CA -0.679 57.658 58.200 0.229 0.000 0.855 91 S CB 1.496 64.878 63.200 0.303 0.000 1.116 91 S HN 1.299 nan 8.310 nan 0.000 0.472 92 V N 1.926 122.006 119.914 0.276 0.000 2.487 92 V HA 0.549 4.670 4.120 0.002 0.000 0.298 92 V C -1.218 175.003 176.094 0.211 0.000 1.028 92 V CA -0.568 61.873 62.300 0.234 0.000 0.860 92 V CB 1.251 33.248 31.823 0.289 0.000 0.991 92 V HN 0.847 nan 8.190 nan 0.000 0.427 93 I N 4.839 125.535 120.570 0.209 0.000 2.362 93 I HA 0.498 4.670 4.170 0.002 0.000 0.289 93 I C 0.100 176.346 176.117 0.214 0.000 0.994 93 I CA 0.061 61.472 61.300 0.185 0.000 1.158 93 I CB 1.606 39.692 38.000 0.144 0.000 1.315 93 I HN 0.596 nan 8.210 nan 0.000 0.451 94 Q N 3.571 123.472 119.800 0.168 0.000 2.387 94 Q HA 0.810 5.152 4.340 0.002 0.000 0.273 94 Q C -0.853 175.231 176.000 0.139 0.000 1.089 94 Q CA -0.921 54.975 55.803 0.156 0.000 0.824 94 Q CB 2.869 31.682 28.738 0.125 0.000 1.367 94 Q HN 0.632 nan 8.270 nan 0.000 0.443 95 S N -0.001 115.777 115.700 0.131 0.000 2.588 95 S HA 0.262 4.733 4.470 0.002 0.000 0.275 95 S C 0.047 174.695 174.600 0.080 0.000 1.130 95 S CA -0.648 57.617 58.200 0.107 0.000 0.855 95 S CB 0.987 64.252 63.200 0.108 0.000 1.116 95 S HN 0.822 nan 8.310 nan 0.000 0.472 96 N N 1.217 119.950 118.700 0.056 0.000 2.416 96 N HA -0.017 4.725 4.740 0.002 0.000 0.177 96 N C 0.622 176.139 175.510 0.011 0.000 1.036 96 N CA 1.193 54.261 53.050 0.030 0.000 0.901 96 N CB -0.513 37.977 38.487 0.006 0.000 0.976 96 N HN 0.593 nan 8.380 nan 0.000 0.444 97 V N -3.725 116.195 119.914 0.010 0.000 3.040 97 V HA 0.648 4.769 4.120 0.002 0.000 0.312 97 V C -3.051 173.075 176.094 0.053 0.000 1.115 97 V CA -2.741 59.568 62.300 0.014 0.000 0.998 97 V CB 1.711 33.524 31.823 -0.017 0.000 1.042 97 V HN -0.266 nan 8.190 nan 0.000 0.433 98 P HA 0.357 nan 4.420 nan 0.000 0.264 98 P C -0.452 176.924 177.300 0.126 0.000 1.193 98 P CA 0.448 63.613 63.100 0.109 0.000 0.763 98 P CB 0.125 31.875 31.700 0.082 0.000 0.810 99 I N -0.764 119.934 120.570 0.212 0.000 3.074 99 I HA 0.642 4.813 4.170 0.002 0.000 0.310 99 I C -1.205 175.014 176.117 0.170 0.000 1.153 99 I CA -1.508 59.870 61.300 0.130 0.000 0.993 99 I CB 2.350 40.379 38.000 0.048 0.000 1.237 99 I HN -0.121 nan 8.210 nan 0.000 0.443 100 V N 3.864 123.741 119.914 -0.061 0.000 2.435 100 V HA 0.544 4.665 4.120 0.002 0.000 0.290 100 V C -0.075 175.618 176.094 -0.667 0.000 1.030 100 V CA -0.549 61.596 62.300 -0.259 0.000 0.881 100 V CB 1.614 33.385 31.823 -0.087 0.000 0.983 100 V HN 0.538 nan 8.190 nan 0.000 0.445 101 V N 4.854 123.911 119.914 -1.428 0.000 2.604 101 V HA 0.619 4.740 4.120 0.002 0.000 0.305 101 V C -0.451 175.219 176.094 -0.707 0.000 1.043 101 V CA -0.540 61.123 62.300 -1.062 0.000 0.888 101 V CB 1.739 32.814 31.823 -1.247 0.000 0.995 101 V HN 0.958 nan 8.190 nan 0.000 0.429 102 Q N 2.780 122.362 119.800 -0.364 0.000 2.315 102 Q HA 0.462 4.803 4.340 0.002 0.000 0.273 102 Q C -1.645 174.319 176.000 -0.059 0.000 1.053 102 Q CA -0.644 55.055 55.803 -0.174 0.000 0.817 102 Q CB 2.339 30.987 28.738 -0.150 0.000 1.326 102 Q HN 0.989 nan 8.270 nan 0.000 0.423 103 H N 1.406 120.418 119.070 -0.097 0.000 2.533 103 H HA 0.557 5.115 4.556 0.002 0.000 0.343 103 H C -1.090 174.201 175.328 -0.061 0.000 1.160 103 H CA -0.501 55.511 56.048 -0.061 0.000 1.218 103 H CB 1.784 31.544 29.762 -0.003 0.000 1.566 103 H HN 0.736 nan 8.280 nan 0.000 0.522 104 T N 2.186 116.661 114.554 -0.131 0.000 2.770 104 T HA 0.337 4.689 4.350 0.002 0.000 0.283 104 T C 0.416 174.771 174.700 -0.574 0.000 0.988 104 T CA -0.891 61.044 62.100 -0.276 0.000 0.957 104 T CB 1.977 70.787 68.868 -0.097 0.000 0.930 104 T HN 0.627 nan 8.240 nan 0.000 0.443 105 R N 1.917 122.150 120.500 -0.445 0.000 2.033 105 R HA 0.466 4.808 4.340 0.002 0.000 0.219 105 R C 0.918 177.126 176.300 -0.152 0.000 1.223 105 R CA -0.045 55.848 56.100 -0.344 0.000 0.971 105 R CB -1.197 28.960 30.300 -0.239 0.000 0.855 105 R HN 0.634 nan 8.270 nan 0.000 0.452 106 L N 0.000 121.192 121.223 -0.052 0.000 2.949 106 L HA 0.000 4.341 4.340 0.002 0.000 0.249 106 L CA 0.000 54.878 54.840 0.064 0.000 0.813 106 L CB 0.000 42.160 42.059 0.168 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502