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 3ygs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDAKARNCLL QHREALEKDI KTSYIMDHMI SDGFLTISEE EKVRNEPTQQ DATA SEQUENCE QRAAMLIKMI LKKDNDSYVS FYNALLHEGY KDLAALLHDG IPVVS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 D N 1.197 121.543 120.400 -0.090 0.000 2.474 2 D HA 0.330 4.969 4.640 -0.000 0.000 0.232 2 D C 1.061 177.306 176.300 -0.091 0.000 1.177 2 D CA 1.181 55.120 54.000 -0.101 0.000 0.876 2 D CB 1.240 41.949 40.800 -0.153 0.000 1.208 2 D HN 0.742 nan 8.370 nan 0.000 0.464 3 A N 3.028 125.806 122.820 -0.070 0.000 1.858 3 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 3 A C 1.811 179.357 177.584 -0.063 0.000 1.190 3 A CA 2.127 54.133 52.037 -0.052 0.000 0.617 3 A CB -0.516 18.460 19.000 -0.040 0.000 0.827 3 A HN 0.721 nan 8.150 nan 0.000 0.443 4 K N -0.268 120.081 120.400 -0.085 0.000 2.147 4 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 4 K C 1.988 178.503 176.600 -0.142 0.000 1.049 4 K CA 1.367 57.600 56.287 -0.090 0.000 0.936 4 K CB -0.475 31.968 32.500 -0.095 0.000 0.722 4 K HN 0.281 nan 8.250 nan 0.000 0.446 5 A N 2.251 124.918 122.820 -0.255 0.000 1.841 5 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 5 A C 2.333 179.846 177.584 -0.118 0.000 1.195 5 A CA 1.517 53.255 52.037 -0.498 0.000 0.611 5 A CB -0.697 17.912 19.000 -0.652 0.000 0.835 5 A HN 0.393 nan 8.150 nan 0.000 0.443 6 R N -0.221 120.256 120.500 -0.037 0.000 2.103 6 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 6 R C 1.898 178.238 176.300 0.068 0.000 1.142 6 R CA 2.119 58.250 56.100 0.052 0.000 0.960 6 R CB -0.423 29.887 30.300 0.017 0.000 0.858 6 R HN 0.670 nan 8.270 nan 0.000 0.439 7 N N -0.796 117.922 118.700 0.030 0.000 2.270 7 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 7 N C 1.755 177.308 175.510 0.072 0.000 1.016 7 N CA 1.136 54.206 53.050 0.033 0.000 0.870 7 N CB -0.102 38.389 38.487 0.006 0.000 0.979 7 N HN 0.249 nan 8.380 nan 0.000 0.431 8 C N 0.181 119.556 119.300 0.125 0.000 2.440 8 C HA 0.068 4.528 4.460 -0.000 0.000 0.278 8 C C 2.399 177.601 174.990 0.354 0.000 1.295 8 C CA 0.342 59.512 59.018 0.254 0.000 1.738 8 C CB -1.201 26.698 27.740 0.265 0.000 1.987 8 C HN 0.457 nan 8.230 nan 0.000 0.492 9 L N 0.137 121.562 121.223 0.336 0.000 1.976 9 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 9 L C 2.599 179.570 176.870 0.169 0.000 1.071 9 L CA 1.775 56.787 54.840 0.287 0.000 0.746 9 L CB -0.541 41.675 42.059 0.261 0.000 0.890 9 L HN 0.390 nan 8.230 nan 0.000 0.432 10 L N -0.769 120.514 121.223 0.101 0.000 2.079 10 L HA -0.305 4.035 4.340 -0.000 0.000 0.210 10 L C 2.630 179.486 176.870 -0.023 0.000 1.081 10 L CA 1.382 56.244 54.840 0.035 0.000 0.752 10 L CB -0.513 41.556 42.059 0.018 0.000 0.896 10 L HN 0.427 nan 8.230 nan 0.000 0.433 11 Q N -0.508 119.242 119.800 -0.084 0.000 2.226 11 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 11 Q C 1.084 176.773 176.000 -0.519 0.000 0.975 11 Q CA 1.563 57.177 55.803 -0.316 0.000 0.866 11 Q CB 0.173 28.651 28.738 -0.433 0.000 0.915 11 Q HN 0.658 nan 8.270 nan 0.000 0.440 12 H N -1.910 117.198 119.070 0.062 0.000 2.923 12 H HA 0.141 4.697 4.556 -0.000 0.000 0.268 12 H C 1.326 176.687 175.328 0.056 0.000 1.148 12 H CA -0.004 56.078 56.048 0.056 0.000 1.146 12 H CB 0.420 30.220 29.762 0.063 0.000 1.607 12 H HN 0.208 nan 8.280 nan 0.000 0.566 13 R N 1.120 121.692 120.500 0.119 0.000 2.159 13 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 13 R C 1.515 177.854 176.300 0.065 0.000 1.131 13 R CA 1.794 57.950 56.100 0.093 0.000 0.982 13 R CB -0.080 30.255 30.300 0.059 0.000 0.868 13 R HN 0.411 nan 8.270 nan 0.000 0.453 14 E N 0.882 121.112 120.200 0.050 0.000 2.046 14 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 14 E C 2.032 178.660 176.600 0.047 0.000 0.982 14 E CA 0.933 57.355 56.400 0.037 0.000 0.800 14 E CB -0.058 29.656 29.700 0.023 0.000 0.756 14 E HN 0.488 nan 8.360 nan 0.000 0.449 15 A N 1.013 123.874 122.820 0.067 0.000 1.933 15 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 15 A C 2.152 179.766 177.584 0.049 0.000 1.175 15 A CA 0.898 52.975 52.037 0.066 0.000 0.628 15 A CB -0.536 18.522 19.000 0.096 0.000 0.814 15 A HN 0.243 nan 8.150 nan 0.000 0.444 16 L N -0.811 120.447 121.223 0.058 0.000 1.976 16 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 16 L C 2.590 179.465 176.870 0.007 0.000 1.071 16 L CA 1.876 56.732 54.840 0.027 0.000 0.746 16 L CB -0.633 41.482 42.059 0.093 0.000 0.890 16 L HN 0.414 nan 8.230 nan 0.000 0.432 17 E N 0.096 120.313 120.200 0.027 0.000 2.171 17 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 17 E C 1.895 178.504 176.600 0.015 0.000 0.997 17 E CA 1.203 57.613 56.400 0.017 0.000 0.810 17 E CB -0.015 29.696 29.700 0.019 0.000 0.738 17 E HN 0.398 nan 8.360 nan 0.000 0.467 18 K N 0.104 120.516 120.400 0.021 0.000 2.525 18 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 18 K C 0.577 177.196 176.600 0.030 0.000 1.029 18 K CA 0.629 56.931 56.287 0.025 0.000 1.029 18 K CB 0.390 32.907 32.500 0.028 0.000 0.814 18 K HN 0.128 nan 8.250 nan 0.000 0.503 19 D N 0.115 120.527 120.400 0.020 0.000 2.272 19 D HA 0.051 4.691 4.640 -0.000 0.000 0.308 19 D C 0.728 177.049 176.300 0.036 0.000 1.104 19 D CA -0.063 53.965 54.000 0.048 0.000 0.939 19 D CB 0.462 41.306 40.800 0.072 0.000 1.733 19 D HN 0.125 nan 8.370 nan 0.000 0.517 20 I N 0.378 120.863 120.570 -0.141 0.000 2.692 20 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 20 I C -0.360 175.724 176.117 -0.056 0.000 1.159 20 I CA 0.011 61.094 61.300 -0.361 0.000 1.423 20 I CB 0.597 38.288 38.000 -0.514 0.000 1.380 20 I HN -0.384 nan 8.210 nan 0.000 0.580 21 K N 4.754 125.200 120.400 0.076 0.000 2.293 21 K HA 0.233 4.553 4.320 -0.000 0.000 0.267 21 K C 1.041 177.756 176.600 0.192 0.000 1.010 21 K CA -0.174 56.217 56.287 0.173 0.000 0.875 21 K CB 1.768 34.419 32.500 0.252 0.000 1.106 21 K HN 0.831 nan 8.250 nan 0.000 0.450 22 T N -1.557 113.082 114.554 0.141 0.000 2.788 22 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 22 T C 1.961 176.759 174.700 0.162 0.000 1.044 22 T CA 1.737 63.917 62.100 0.134 0.000 1.139 22 T CB -0.227 68.684 68.868 0.072 0.000 0.867 22 T HN 0.503 nan 8.240 nan 0.000 0.454 23 S N 1.641 117.436 115.700 0.158 0.000 2.359 23 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 23 S C 1.850 176.489 174.600 0.065 0.000 1.039 23 S CA 1.374 59.615 58.200 0.069 0.000 1.042 23 S CB -1.323 61.864 63.200 -0.021 0.000 0.915 23 S HN 0.604 nan 8.310 nan 0.000 0.439 24 Y N 1.786 122.158 120.300 0.119 0.000 2.224 24 Y HA 0.077 4.627 4.550 -0.000 0.000 0.289 24 Y C 2.391 178.441 175.900 0.250 0.000 1.146 24 Y CA 0.742 58.930 58.100 0.148 0.000 1.182 24 Y CB -0.590 37.979 38.460 0.181 0.000 0.983 24 Y HN 0.229 nan 8.280 nan 0.000 0.524 25 I N -0.698 120.128 120.570 0.427 0.000 2.315 25 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 25 I C 2.142 178.440 176.117 0.301 0.000 1.117 25 I CA 1.366 62.899 61.300 0.389 0.000 1.404 25 I CB -0.323 37.878 38.000 0.334 0.000 1.071 25 I HN 0.272 nan 8.210 nan 0.000 0.419 26 M N -0.178 119.539 119.600 0.195 0.000 2.319 26 M HA -0.158 4.322 4.480 -0.000 0.000 0.265 26 M C 1.603 177.958 176.300 0.092 0.000 1.068 26 M CA 1.294 56.667 55.300 0.121 0.000 1.118 26 M CB -0.484 32.156 32.600 0.066 0.000 1.395 26 M HN 0.166 nan 8.290 nan 0.000 0.435 27 D N -0.016 120.418 120.400 0.058 0.000 2.117 27 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 27 D C 1.738 178.026 176.300 -0.020 0.000 0.987 27 D CA 1.546 55.525 54.000 -0.034 0.000 0.829 27 D CB -0.416 40.304 40.800 -0.133 0.000 0.961 27 D HN 0.471 nan 8.370 nan 0.000 0.460 28 H N -0.145 118.978 119.070 0.088 0.000 2.293 28 H HA 0.048 4.604 4.556 -0.000 0.000 0.300 28 H C 2.278 177.676 175.328 0.116 0.000 1.082 28 H CA 1.162 57.271 56.048 0.102 0.000 1.308 28 H CB -0.021 29.829 29.762 0.147 0.000 1.375 28 H HN 0.040 nan 8.280 nan 0.000 0.495 29 M N -0.244 119.527 119.600 0.285 0.000 2.279 29 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 29 M C 1.630 178.009 176.300 0.133 0.000 1.062 29 M CA 0.876 56.324 55.300 0.247 0.000 1.099 29 M CB 0.073 32.814 32.600 0.235 0.000 1.394 29 M HN 0.299 nan 8.290 nan 0.000 0.426 30 I N -0.289 120.328 120.570 0.077 0.000 2.233 30 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 30 I C 2.405 178.510 176.117 -0.021 0.000 1.093 30 I CA 1.337 62.645 61.300 0.013 0.000 1.380 30 I CB -1.156 36.843 38.000 -0.001 0.000 1.067 30 I HN 0.211 nan 8.210 nan 0.000 0.413 31 S N 0.919 116.616 115.700 -0.005 0.000 2.368 31 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 31 S C 1.466 176.039 174.600 -0.045 0.000 1.030 31 S CA 1.390 59.575 58.200 -0.025 0.000 0.999 31 S CB -0.297 62.893 63.200 -0.017 0.000 0.844 31 S HN 0.430 nan 8.310 nan 0.000 0.459 32 D N 0.543 120.936 120.400 -0.011 0.000 2.310 32 D HA 0.106 4.746 4.640 -0.000 0.000 0.212 32 D C 1.491 177.483 176.300 -0.514 0.000 0.965 32 D CA 0.981 54.922 54.000 -0.098 0.000 0.879 32 D CB -0.492 40.435 40.800 0.211 0.000 0.921 32 D HN 0.513 nan 8.370 nan 0.000 0.510 33 G N 0.038 108.613 108.800 -0.375 0.000 2.137 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 33 G C 0.372 174.937 174.900 -0.558 0.000 1.002 33 G CA -0.119 44.720 45.100 -0.435 0.000 0.702 33 G HN 0.285 nan 8.290 nan 0.000 0.515 34 F N -0.926 119.051 119.950 0.045 0.000 2.661 34 F HA 0.666 5.193 4.527 -0.000 0.000 0.306 34 F C 0.613 176.430 175.800 0.028 0.000 1.094 34 F CA -0.631 57.395 58.000 0.043 0.000 1.254 34 F CB 0.769 39.806 39.000 0.062 0.000 1.040 34 F HN 0.218 nan 8.300 nan 0.000 0.562 35 L N -0.062 121.224 121.223 0.106 0.000 2.472 35 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 35 L C -0.076 176.810 176.870 0.026 0.000 0.963 35 L CA -0.402 54.480 54.840 0.069 0.000 0.829 35 L CB 1.786 43.887 42.059 0.071 0.000 1.348 35 L HN 0.050 nan 8.230 nan 0.000 0.408 36 T N 0.831 115.395 114.554 0.017 0.000 2.912 36 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 36 T C 1.342 176.042 174.700 -0.000 0.000 0.989 36 T CA -0.791 61.311 62.100 0.003 0.000 0.995 36 T CB 0.882 69.752 68.868 0.003 0.000 1.077 36 T HN 0.410 nan 8.240 nan 0.000 0.531 37 I N 1.383 121.949 120.570 -0.006 0.000 2.252 37 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 37 I C 2.941 179.055 176.117 -0.006 0.000 1.102 37 I CA 1.802 63.097 61.300 -0.008 0.000 1.385 37 I CB -1.829 36.164 38.000 -0.012 0.000 1.064 37 I HN 0.908 nan 8.210 nan 0.000 0.414 38 S N 0.848 116.545 115.700 -0.005 0.000 2.353 38 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 38 S C 1.835 176.433 174.600 -0.003 0.000 1.035 38 S CA 1.230 59.428 58.200 -0.004 0.000 1.025 38 S CB -0.797 62.401 63.200 -0.003 0.000 0.902 38 S HN 0.473 nan 8.310 nan 0.000 0.440 39 E N 1.265 121.464 120.200 -0.001 0.000 2.097 39 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 39 E C 2.269 178.867 176.600 -0.003 0.000 1.000 39 E CA 1.419 57.818 56.400 -0.002 0.000 0.804 39 E CB -0.226 29.476 29.700 0.002 0.000 0.740 39 E HN 0.774 nan 8.360 nan 0.000 0.454 40 E N 0.730 120.930 120.200 -0.001 0.000 2.085 40 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 40 E C 1.905 178.503 176.600 -0.003 0.000 0.994 40 E CA 1.668 58.068 56.400 -0.000 0.000 0.801 40 E CB 0.088 29.788 29.700 -0.000 0.000 0.743 40 E HN 0.313 nan 8.360 nan 0.000 0.453 41 E N 0.835 121.032 120.200 -0.004 0.000 2.150 41 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 41 E C 1.851 178.449 176.600 -0.003 0.000 0.985 41 E CA 1.142 57.539 56.400 -0.005 0.000 0.814 41 E CB -0.197 29.499 29.700 -0.006 0.000 0.752 41 E HN 0.174 nan 8.360 nan 0.000 0.466 42 K N 0.827 121.224 120.400 -0.004 0.000 2.057 42 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 42 K C 2.211 178.808 176.600 -0.005 0.000 1.049 42 K CA 1.520 57.804 56.287 -0.005 0.000 0.931 42 K CB -0.269 32.227 32.500 -0.006 0.000 0.714 42 K HN 0.037 nan 8.250 nan 0.000 0.440 43 V N 1.392 121.303 119.914 -0.006 0.000 2.307 43 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 43 V C 2.410 178.504 176.094 0.002 0.000 1.045 43 V CA 1.851 64.147 62.300 -0.006 0.000 1.024 43 V CB -0.461 31.357 31.823 -0.009 0.000 0.651 43 V HN 0.255 nan 8.190 nan 0.000 0.449 44 R N 1.036 121.537 120.500 0.003 0.000 2.096 44 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 44 R C 1.865 178.168 176.300 0.005 0.000 1.127 44 R CA 2.050 58.153 56.100 0.006 0.000 0.968 44 R CB -0.768 29.533 30.300 0.002 0.000 0.861 44 R HN 0.669 nan 8.270 nan 0.000 0.440 45 N N 0.355 119.056 118.700 0.002 0.000 2.453 45 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 45 N C -0.445 175.067 175.510 0.003 0.000 1.041 45 N CA 0.191 53.242 53.050 0.002 0.000 0.900 45 N CB 0.055 38.542 38.487 0.000 0.000 0.961 45 N HN 0.230 nan 8.380 nan 0.000 0.443 46 E N 1.259 121.461 120.200 0.004 0.000 2.452 46 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 46 E C -1.400 175.205 176.600 0.008 0.000 0.987 46 E CA -1.113 55.290 56.400 0.005 0.000 0.926 46 E CB 0.379 30.081 29.700 0.004 0.000 0.934 46 E HN 0.236 nan 8.360 nan 0.000 0.452 47 P HA -0.127 nan 4.420 nan 0.000 0.218 47 P C 0.376 177.683 177.300 0.012 0.000 1.148 47 P CA 1.382 64.488 63.100 0.009 0.000 0.822 47 P CB 0.246 31.950 31.700 0.007 0.000 0.784 48 T N -4.894 109.668 114.554 0.013 0.000 2.906 48 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 48 T C 0.710 175.422 174.700 0.020 0.000 1.061 48 T CA -0.682 61.428 62.100 0.017 0.000 1.000 48 T CB 2.226 71.103 68.868 0.015 0.000 1.103 48 T HN -0.283 nan 8.240 nan 0.000 0.486 49 Q N 0.540 120.355 119.800 0.026 0.000 2.226 49 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 49 Q C 2.112 178.126 176.000 0.024 0.000 0.975 49 Q CA 1.806 57.627 55.803 0.031 0.000 0.866 49 Q CB -0.474 28.290 28.738 0.044 0.000 0.915 49 Q HN 0.832 nan 8.270 nan 0.000 0.440 50 Q N -0.892 118.920 119.800 0.020 0.000 2.167 50 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 50 Q C 2.003 178.008 176.000 0.009 0.000 0.970 50 Q CA 1.359 57.171 55.803 0.015 0.000 0.855 50 Q CB 0.018 28.765 28.738 0.015 0.000 0.911 50 Q HN 0.501 nan 8.270 nan 0.000 0.438 51 Q N 0.031 119.836 119.800 0.009 0.000 2.187 51 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 51 Q C 1.986 177.986 176.000 -0.000 0.000 0.957 51 Q CA 0.551 56.356 55.803 0.003 0.000 0.857 51 Q CB 0.168 28.908 28.738 0.004 0.000 0.929 51 Q HN 0.288 nan 8.270 nan 0.000 0.453 52 R N 0.580 121.083 120.500 0.005 0.000 2.062 52 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 52 R C 2.344 178.640 176.300 -0.007 0.000 1.136 52 R CA 1.228 57.330 56.100 0.003 0.000 0.948 52 R CB -0.445 29.864 30.300 0.016 0.000 0.845 52 R HN 0.157 nan 8.270 nan 0.000 0.430 53 A N 1.594 124.414 122.820 -0.001 0.000 1.883 53 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 53 A C 2.436 180.002 177.584 -0.029 0.000 1.186 53 A CA 1.885 53.916 52.037 -0.010 0.000 0.624 53 A CB -0.845 18.158 19.000 0.004 0.000 0.822 53 A HN 0.418 nan 8.150 nan 0.000 0.444 54 A N -1.192 121.619 122.820 -0.016 0.000 1.940 54 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 54 A C 2.192 179.756 177.584 -0.034 0.000 1.176 54 A CA 2.429 54.454 52.037 -0.020 0.000 0.631 54 A CB -0.481 18.515 19.000 -0.008 0.000 0.814 54 A HN 0.615 nan 8.150 nan 0.000 0.446 55 M N -0.538 119.043 119.600 -0.032 0.000 2.156 55 M HA 0.049 4.528 4.480 -0.000 0.000 0.264 55 M C 1.887 178.150 176.300 -0.062 0.000 1.067 55 M CA 1.354 56.632 55.300 -0.036 0.000 1.131 55 M CB -0.564 32.022 32.600 -0.023 0.000 1.368 55 M HN 0.397 nan 8.290 nan 0.000 0.416 56 L N -0.268 120.906 121.223 -0.082 0.000 1.970 56 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 56 L C 2.322 179.064 176.870 -0.214 0.000 1.071 56 L CA 1.847 56.603 54.840 -0.140 0.000 0.751 56 L CB -0.483 41.479 42.059 -0.161 0.000 0.889 56 L HN 0.361 nan 8.230 nan 0.000 0.432 57 I N -0.216 120.220 120.570 -0.224 0.000 2.264 57 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 57 I C 2.619 178.663 176.117 -0.123 0.000 1.111 57 I CA 1.383 62.550 61.300 -0.223 0.000 1.382 57 I CB -0.403 37.525 38.000 -0.119 0.000 1.060 57 I HN 0.316 nan 8.210 nan 0.000 0.418 58 K N 1.136 121.487 120.400 -0.081 0.000 2.063 58 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 58 K C 2.195 178.765 176.600 -0.050 0.000 1.048 58 K CA 1.590 57.848 56.287 -0.048 0.000 0.928 58 K CB -0.027 32.453 32.500 -0.034 0.000 0.713 58 K HN 0.236 nan 8.250 nan 0.000 0.442 59 M N 0.292 119.852 119.600 -0.066 0.000 2.123 59 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 59 M C 2.170 178.436 176.300 -0.057 0.000 1.069 59 M CA 1.433 56.702 55.300 -0.052 0.000 1.133 59 M CB -0.289 32.280 32.600 -0.052 0.000 1.356 59 M HN 0.101 nan 8.290 nan 0.000 0.415 60 I N 0.561 121.064 120.570 -0.111 0.000 2.264 60 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 60 I C 2.242 178.338 176.117 -0.035 0.000 1.111 60 I CA 1.249 62.484 61.300 -0.109 0.000 1.382 60 I CB -0.471 37.369 38.000 -0.267 0.000 1.060 60 I HN 0.277 nan 8.210 nan 0.000 0.418 61 L N 0.587 121.792 121.223 -0.029 0.000 2.127 61 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 61 L C 2.025 178.903 176.870 0.014 0.000 1.089 61 L CA 1.526 56.374 54.840 0.013 0.000 0.757 61 L CB -0.390 41.673 42.059 0.007 0.000 0.899 61 L HN 0.249 nan 8.230 nan 0.000 0.434 62 K N -0.621 119.781 120.400 0.003 0.000 2.417 62 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 62 K C 0.299 176.907 176.600 0.014 0.000 1.023 62 K CA 0.066 56.358 56.287 0.007 0.000 1.122 62 K CB 0.254 32.756 32.500 0.003 0.000 0.850 62 K HN 0.232 nan 8.250 nan 0.000 0.521 63 K N 1.663 122.073 120.400 0.017 0.000 2.148 63 K HA 0.053 4.373 4.320 -0.000 0.000 0.239 63 K C -0.054 176.557 176.600 0.020 0.000 1.018 63 K CA -0.793 55.509 56.287 0.026 0.000 0.923 63 K CB 0.603 33.120 32.500 0.028 0.000 1.117 63 K HN 0.029 nan 8.250 nan 0.000 0.477 64 D N -0.163 120.246 120.400 0.015 0.000 2.414 64 D HA -0.033 4.607 4.640 -0.000 0.000 0.251 64 D C 0.277 176.554 176.300 -0.039 0.000 1.252 64 D CA -0.033 53.963 54.000 -0.007 0.000 0.999 64 D CB 0.273 41.079 40.800 0.010 0.000 1.093 64 D HN 0.429 nan 8.370 nan 0.000 0.515 65 N N -0.496 118.174 118.700 -0.050 0.000 2.149 65 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 65 N C 0.892 176.343 175.510 -0.097 0.000 1.019 65 N CA 1.404 54.418 53.050 -0.060 0.000 0.857 65 N CB -0.052 38.391 38.487 -0.074 0.000 0.997 65 N HN 0.411 nan 8.380 nan 0.000 0.426 66 D N -0.425 119.848 120.400 -0.211 0.000 2.218 66 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 66 D C 1.651 177.482 176.300 -0.781 0.000 0.976 66 D CA 0.832 54.560 54.000 -0.454 0.000 0.853 66 D CB -0.227 40.266 40.800 -0.512 0.000 0.939 66 D HN 0.182 nan 8.370 nan 0.000 0.481 67 S N -0.412 114.920 115.700 -0.614 0.000 2.406 67 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 67 S C 1.759 176.317 174.600 -0.070 0.000 1.020 67 S CA 0.172 58.135 58.200 -0.395 0.000 0.965 67 S CB -0.276 62.845 63.200 -0.133 0.000 0.798 67 S HN 0.348 nan 8.310 nan 0.000 0.488 68 Y N 2.425 122.665 120.300 -0.101 0.000 2.200 68 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 68 Y C 2.145 178.080 175.900 0.059 0.000 1.137 68 Y CA 0.988 59.105 58.100 0.028 0.000 1.163 68 Y CB -0.354 38.096 38.460 -0.017 0.000 0.988 68 Y HN 0.035 nan 8.280 nan 0.000 0.518 69 V N -1.069 118.939 119.914 0.157 0.000 2.548 69 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 69 V C 2.548 178.719 176.094 0.129 0.000 1.055 69 V CA 1.792 64.172 62.300 0.134 0.000 1.065 69 V CB -0.711 31.150 31.823 0.063 0.000 0.681 69 V HN 0.468 nan 8.190 nan 0.000 0.462 70 S N -0.237 115.498 115.700 0.058 0.000 2.368 70 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 70 S C 1.944 176.664 174.600 0.200 0.000 1.030 70 S CA 1.641 59.941 58.200 0.168 0.000 0.999 70 S CB -0.390 62.961 63.200 0.252 0.000 0.844 70 S HN 0.559 nan 8.310 nan 0.000 0.459 71 F N 1.335 121.277 119.950 -0.014 0.000 2.186 71 F HA 0.001 4.528 4.527 0.000 0.000 0.299 71 F C 1.953 177.704 175.800 -0.082 0.000 1.090 71 F CA 1.274 59.239 58.000 -0.058 0.000 1.307 71 F CB -1.160 37.759 39.000 -0.136 0.000 1.019 71 F HN 0.433 nan 8.300 nan 0.000 0.489 72 Y N 1.222 121.341 120.300 -0.300 0.000 2.200 72 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 72 Y C 2.211 177.958 175.900 -0.256 0.000 1.137 72 Y CA 2.141 60.017 58.100 -0.373 0.000 1.163 72 Y CB -0.778 37.526 38.460 -0.259 0.000 0.988 72 Y HN 0.004 nan 8.280 nan 0.000 0.518 73 N N 0.683 119.279 118.700 -0.174 0.000 2.142 73 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 73 N C 2.022 177.373 175.510 -0.265 0.000 1.023 73 N CA 1.487 54.395 53.050 -0.236 0.000 0.852 73 N CB -0.868 37.659 38.487 0.066 0.000 0.998 73 N HN 0.527 nan 8.380 nan 0.000 0.424 74 A N 1.292 123.994 122.820 -0.197 0.000 1.883 74 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 74 A C 2.378 179.836 177.584 -0.209 0.000 1.186 74 A CA 1.043 52.897 52.037 -0.306 0.000 0.624 74 A CB -0.858 18.108 19.000 -0.056 0.000 0.822 74 A HN 0.220 nan 8.150 nan 0.000 0.444 75 L N -0.811 120.248 121.223 -0.274 0.000 2.012 75 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 75 L C 2.654 179.425 176.870 -0.165 0.000 1.073 75 L CA 1.262 55.998 54.840 -0.175 0.000 0.748 75 L CB -0.517 41.278 42.059 -0.441 0.000 0.891 75 L HN 0.392 nan 8.230 nan 0.000 0.431 76 L N -1.313 119.667 121.223 -0.404 0.000 1.994 76 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 76 L C 2.787 179.473 176.870 -0.307 0.000 1.071 76 L CA 1.109 55.697 54.840 -0.422 0.000 0.745 76 L CB -0.776 40.902 42.059 -0.636 0.000 0.892 76 L HN 0.358 nan 8.230 nan 0.000 0.431 77 H N -0.182 118.756 119.070 -0.220 0.000 2.457 77 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 77 H C 1.607 176.880 175.328 -0.091 0.000 1.092 77 H CA 1.006 56.965 56.048 -0.147 0.000 1.309 77 H CB 0.132 29.771 29.762 -0.204 0.000 1.382 77 H HN 0.343 nan 8.280 nan 0.000 0.535 78 E N -0.612 119.587 120.200 -0.002 0.000 2.463 78 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 78 E C 1.375 177.766 176.600 -0.348 0.000 1.041 78 E CA 0.460 56.819 56.400 -0.067 0.000 0.879 78 E CB 0.510 30.278 29.700 0.113 0.000 0.997 78 E HN 0.609 nan 8.360 nan 0.000 0.478 79 G N 1.142 109.766 108.800 -0.294 0.000 2.175 79 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 79 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 79 G C 0.087 174.738 174.900 -0.415 0.000 0.982 79 G CA -0.096 44.786 45.100 -0.362 0.000 0.641 79 G HN 0.270 nan 8.290 nan 0.000 0.527 80 Y N 1.280 121.492 120.300 -0.147 0.000 2.930 80 Y HA 0.357 4.907 4.550 0.000 0.000 0.386 80 Y C 1.890 177.689 175.900 -0.169 0.000 1.185 80 Y CA 0.391 58.404 58.100 -0.145 0.000 1.922 80 Y CB 0.129 38.492 38.460 -0.161 0.000 2.006 80 Y HN 0.325 nan 8.280 nan 0.000 0.431 81 K N 0.528 120.884 120.400 -0.073 0.000 2.001 81 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 81 K C 1.025 177.594 176.600 -0.052 0.000 1.050 81 K CA 2.278 58.512 56.287 -0.088 0.000 0.934 81 K CB 0.074 32.522 32.500 -0.087 0.000 0.718 81 K HN 0.403 nan 8.250 nan 0.000 0.443 82 D N 0.731 121.115 120.400 -0.026 0.000 2.149 82 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 82 D C 1.947 178.232 176.300 -0.025 0.000 0.990 82 D CA 1.057 55.047 54.000 -0.017 0.000 0.839 82 D CB -0.143 40.655 40.800 -0.004 0.000 0.948 82 D HN 0.288 nan 8.370 nan 0.000 0.460 83 L N 0.231 121.442 121.223 -0.020 0.000 2.240 83 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 83 L C 2.419 179.232 176.870 -0.096 0.000 1.106 83 L CA 0.708 55.513 54.840 -0.059 0.000 0.793 83 L CB -0.278 41.745 42.059 -0.059 0.000 0.927 83 L HN -0.033 nan 8.230 nan 0.000 0.446 84 A N 0.177 122.938 122.820 -0.100 0.000 1.929 84 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 84 A C 2.554 180.232 177.584 0.156 0.000 1.176 84 A CA 1.358 53.339 52.037 -0.094 0.000 0.628 84 A CB -0.489 18.293 19.000 -0.364 0.000 0.816 84 A HN 0.346 nan 8.150 nan 0.000 0.444 85 A N 0.214 123.071 122.820 0.063 0.000 1.877 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 85 A C 2.107 179.718 177.584 0.045 0.000 1.186 85 A CA 1.543 53.631 52.037 0.086 0.000 0.620 85 A CB -0.692 18.314 19.000 0.011 0.000 0.822 85 A HN 0.477 nan 8.150 nan 0.000 0.443 86 L N -0.764 120.412 121.223 -0.079 0.000 2.131 86 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 86 L C 2.109 178.803 176.870 -0.294 0.000 1.092 86 L CA 0.836 55.503 54.840 -0.289 0.000 0.759 86 L CB -0.496 41.241 42.059 -0.536 0.000 0.903 86 L HN 0.364 nan 8.230 nan 0.000 0.435 87 L N -1.476 119.699 121.223 -0.080 0.000 2.558 87 L HA -0.062 4.278 4.340 -0.000 0.000 0.225 87 L C 2.450 179.373 176.870 0.089 0.000 1.128 87 L CA -0.003 54.877 54.840 0.067 0.000 0.868 87 L CB -0.671 41.433 42.059 0.076 0.000 1.006 87 L HN 0.315 nan 8.230 nan 0.000 0.454 88 H N 0.911 119.981 119.070 -0.000 0.000 2.422 88 H HA -0.237 4.319 4.556 -0.000 0.000 0.298 88 H C 1.719 176.990 175.328 -0.094 0.000 1.098 88 H CA 1.712 57.692 56.048 -0.113 0.000 1.315 88 H CB 0.215 29.964 29.762 -0.022 0.000 1.382 88 H HN 0.370 nan 8.280 nan 0.000 0.523 89 D N -0.047 120.424 120.400 0.118 0.000 2.123 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 89 D C 2.136 178.426 176.300 -0.016 0.000 0.992 89 D CA 1.342 55.389 54.000 0.077 0.000 0.833 89 D CB -0.398 40.456 40.800 0.091 0.000 0.954 89 D HN 0.557 nan 8.370 nan 0.000 0.455 90 G N 0.143 108.928 108.800 -0.025 0.000 2.535 90 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 90 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 90 G C 1.618 176.240 174.900 -0.463 0.000 1.122 90 G CA 0.633 45.607 45.100 -0.210 0.000 0.769 90 G HN 0.523 nan 8.290 nan 0.000 0.549 91 I N -2.769 117.586 120.570 -0.358 0.000 3.014 91 I HA -0.023 4.147 4.170 -0.000 0.000 0.367 91 I C -2.172 173.738 176.117 -0.346 0.000 0.636 91 I CA -0.421 60.674 61.300 -0.342 0.000 0.906 91 I CB -0.266 37.494 38.000 -0.399 0.000 3.807 91 I HN -0.091 nan 8.210 nan 0.000 1.013 92 P HA 0.087 nan 4.420 nan 0.000 0.260 92 P C -0.723 176.319 177.300 -0.430 0.000 1.172 92 P CA 0.924 63.570 63.100 -0.756 0.000 0.760 92 P CB 0.587 31.334 31.700 -1.588 0.000 0.773 93 V N 4.233 124.020 119.914 -0.212 0.000 3.074 93 V HA 0.463 4.583 4.120 -0.000 0.000 0.314 93 V C 0.214 176.321 176.094 0.021 0.000 1.117 93 V CA -0.699 61.558 62.300 -0.072 0.000 1.014 93 V CB 2.067 33.865 31.823 -0.042 0.000 1.057 93 V HN 0.519 nan 8.190 nan 0.000 0.438 94 V N 0.726 120.675 119.914 0.059 0.000 3.859 94 V HA -0.084 4.036 4.120 -0.000 0.000 0.548 94 V C 0.028 176.212 176.094 0.150 0.000 0.687 94 V CA 0.690 63.053 62.300 0.104 0.000 2.116 94 V CB -1.527 30.371 31.823 0.124 0.000 2.502 94 V HN 1.693 nan 8.190 nan 0.000 0.523 95 S N 0.000 115.777 115.700 0.128 0.000 2.498 95 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 95 S CA 0.000 58.234 58.200 0.057 0.000 1.107 95 S CB 0.000 63.249 63.200 0.082 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517