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 3omf_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSCIFCKIAQ KQIPSTIVYE DDEIFAFKDI NPIAPIHILV IPKQHIASLN DATA SEQUENCE EITEENEAFI GKVLYKVSLI GKKECPEGYR VVNNIGEDAG QTVKHIHFHI DATA SEQUENCE LGGKKLAWDK L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.277 176.300 -0.039 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 3 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 4 S N -1.477 114.194 115.700 -0.048 0.000 2.670 4 S HA 0.314 4.780 4.470 -0.007 0.000 0.241 4 S C 0.975 175.554 174.600 -0.034 0.000 1.077 4 S CA 0.709 58.882 58.200 -0.045 0.000 0.899 4 S CB 0.087 63.252 63.200 -0.058 0.000 0.835 4 S HN 1.229 nan 8.310 nan 0.000 0.481 5 C N 2.727 122.011 119.300 -0.026 0.000 2.394 5 C HA 0.558 5.013 4.460 -0.007 0.000 0.362 5 C C 1.943 176.952 174.990 0.030 0.000 1.268 5 C CA -0.961 58.075 59.018 0.029 0.000 1.828 5 C CB -1.300 26.519 27.740 0.131 0.000 2.442 5 C HN 0.710 nan 8.230 nan 0.000 0.549 6 I N 4.791 125.360 120.570 -0.002 0.000 2.264 6 I HA -0.113 4.052 4.170 -0.007 0.000 0.248 6 I C 1.335 177.526 176.117 0.123 0.000 1.111 6 I CA 1.996 63.304 61.300 0.014 0.000 1.382 6 I CB -0.143 37.841 38.000 -0.028 0.000 1.060 6 I HN 0.736 nan 8.210 nan 0.000 0.418 7 F N 0.246 120.105 119.950 -0.152 0.000 2.293 7 F HA -0.085 4.432 4.527 -0.016 0.000 0.297 7 F C 2.662 178.218 175.800 -0.407 0.000 1.089 7 F CA 0.392 58.192 58.000 -0.333 0.000 1.377 7 F CB -1.564 37.175 39.000 -0.434 0.000 1.051 7 F HN 0.226 nan 8.300 nan 0.000 0.511 8 C N 0.415 119.710 119.300 -0.008 0.000 2.413 8 C HA -0.189 4.266 4.460 -0.007 0.000 0.276 8 C C 2.739 177.672 174.990 -0.096 0.000 1.248 8 C CA 1.018 60.058 59.018 0.037 0.000 1.742 8 C CB -0.885 26.954 27.740 0.165 0.000 2.017 8 C HN 0.387 nan 8.230 nan 0.000 0.481 9 K N 0.313 120.656 120.400 -0.095 0.000 2.062 9 K HA 0.019 4.335 4.320 -0.007 0.000 0.205 9 K C 1.815 178.263 176.600 -0.253 0.000 1.051 9 K CA 1.066 57.271 56.287 -0.137 0.000 0.941 9 K CB -0.219 32.229 32.500 -0.086 0.000 0.719 9 K HN 0.478 nan 8.250 nan 0.000 0.440 10 I N 1.389 121.766 120.570 -0.322 0.000 2.208 10 I HA -0.311 3.854 4.170 -0.007 0.000 0.245 10 I C 2.475 178.004 176.117 -0.980 0.000 1.097 10 I CA 1.205 62.169 61.300 -0.559 0.000 1.363 10 I CB -0.379 37.202 38.000 -0.698 0.000 1.051 10 I HN 0.162 nan 8.210 nan 0.000 0.413 11 A N -0.291 121.952 122.820 -0.961 0.000 1.972 11 A HA -0.199 4.116 4.320 -0.007 0.000 0.219 11 A C 2.032 179.146 177.584 -0.784 0.000 1.169 11 A CA 1.370 52.688 52.037 -1.199 0.000 0.635 11 A CB -0.258 18.458 19.000 -0.473 0.000 0.810 11 A HN 0.427 nan 8.150 nan 0.000 0.446 12 Q N -0.915 118.615 119.800 -0.449 0.000 2.280 12 Q HA 0.136 4.472 4.340 -0.007 0.000 0.201 12 Q C -0.350 175.526 176.000 -0.207 0.000 0.890 12 Q CA 0.227 55.884 55.803 -0.244 0.000 0.947 12 Q CB 0.197 28.849 28.738 -0.144 0.000 1.081 12 Q HN 0.728 nan 8.270 nan 0.000 0.502 13 K N 0.090 120.315 120.400 -0.291 0.000 3.129 13 K HA -0.243 4.073 4.320 -0.007 0.000 0.273 13 K C 0.673 177.202 176.600 -0.120 0.000 1.123 13 K CA 0.620 56.806 56.287 -0.168 0.000 0.800 13 K CB -1.120 31.342 32.500 -0.063 0.000 1.238 13 K HN 0.344 nan 8.250 nan 0.000 0.492 14 Q N -0.282 119.435 119.800 -0.138 0.000 2.398 14 Q HA 0.173 4.509 4.340 -0.007 0.000 0.204 14 Q C 0.520 176.468 176.000 -0.087 0.000 0.932 14 Q CA 0.617 56.363 55.803 -0.095 0.000 0.916 14 Q CB 0.419 29.105 28.738 -0.087 0.000 1.024 14 Q HN 0.421 nan 8.270 nan 0.000 0.504 15 I N 2.108 122.609 120.570 -0.115 0.000 2.545 15 I HA 0.306 4.471 4.170 -0.007 0.000 0.292 15 I C -2.359 173.692 176.117 -0.109 0.000 1.040 15 I CA -2.638 58.605 61.300 -0.095 0.000 1.068 15 I CB 2.287 40.232 38.000 -0.092 0.000 1.251 15 I HN -0.130 nan 8.210 nan 0.000 0.424 16 P HA 0.239 nan 4.420 nan 0.000 0.274 16 P C -0.945 176.324 177.300 -0.051 0.000 1.231 16 P CA -0.154 62.918 63.100 -0.047 0.000 0.790 16 P CB 1.351 33.039 31.700 -0.020 0.000 0.951 17 S N -0.405 115.286 115.700 -0.015 0.000 2.588 17 S HA 0.431 4.897 4.470 -0.007 0.000 0.269 17 S C -0.843 173.798 174.600 0.067 0.000 1.157 17 S CA -0.713 57.501 58.200 0.024 0.000 0.824 17 S CB 0.804 63.963 63.200 -0.067 0.000 1.126 17 S HN 0.276 nan 8.310 nan 0.000 0.464 18 T N 2.175 116.788 114.554 0.099 0.000 2.747 18 T HA 0.432 4.778 4.350 -0.007 0.000 0.301 18 T C -0.006 174.729 174.700 0.058 0.000 0.952 18 T CA -0.240 61.898 62.100 0.063 0.000 0.983 18 T CB -0.498 68.400 68.868 0.050 0.000 0.930 18 T HN 0.494 nan 8.240 nan 0.000 0.494 19 I N 3.463 124.028 120.570 -0.008 0.000 2.395 19 I HA 0.149 4.315 4.170 -0.007 0.000 0.289 19 I C 1.167 177.222 176.117 -0.103 0.000 1.023 19 I CA -0.304 60.919 61.300 -0.128 0.000 1.350 19 I CB 1.424 39.297 38.000 -0.212 0.000 1.409 19 I HN 0.417 nan 8.210 nan 0.000 0.507 20 V N 6.221 126.065 119.914 -0.117 0.000 2.672 20 V HA 0.052 4.167 4.120 -0.007 0.000 0.242 20 V C -0.259 175.833 176.094 -0.003 0.000 1.059 20 V CA 0.555 62.821 62.300 -0.056 0.000 1.081 20 V CB 0.005 31.798 31.823 -0.051 0.000 0.752 20 V HN 0.718 nan 8.190 nan 0.000 0.472 21 Y N 0.573 120.738 120.300 -0.226 0.000 2.565 21 Y HA 0.566 5.112 4.550 -0.007 0.000 0.330 21 Y C -1.134 174.609 175.900 -0.262 0.000 1.150 21 Y CA -1.141 56.843 58.100 -0.193 0.000 1.055 21 Y CB 1.379 39.753 38.460 -0.144 0.000 1.337 21 Y HN 0.327 nan 8.280 nan 0.000 0.457 22 E N 3.436 123.051 120.200 -0.975 0.000 2.390 22 E HA 0.607 4.952 4.350 -0.007 0.000 0.277 22 E C -2.084 174.040 176.600 -0.794 0.000 0.939 22 E CA -0.817 55.179 56.400 -0.673 0.000 0.769 22 E CB 2.962 32.497 29.700 -0.276 0.000 1.251 22 E HN 0.591 nan 8.360 nan 0.000 0.450 23 D N 0.737 120.961 120.400 -0.293 0.000 2.895 23 D HA 0.223 4.859 4.640 -0.007 0.000 0.320 23 D C -0.074 176.253 176.300 0.045 0.000 1.249 23 D CA -0.486 53.449 54.000 -0.108 0.000 0.997 23 D CB 0.153 40.967 40.800 0.023 0.000 1.430 23 D HN 0.271 nan 8.370 nan 0.000 0.558 24 D N -0.709 119.736 120.400 0.074 0.000 2.310 24 D HA -0.048 4.588 4.640 -0.007 0.000 0.212 24 D C 0.891 177.276 176.300 0.143 0.000 0.965 24 D CA 1.038 55.094 54.000 0.093 0.000 0.879 24 D CB 0.298 41.147 40.800 0.081 0.000 0.921 24 D HN 0.503 nan 8.370 nan 0.000 0.510 25 E N -0.614 119.702 120.200 0.194 0.000 2.364 25 E HA 0.176 4.522 4.350 -0.007 0.000 0.203 25 E C 0.928 177.719 176.600 0.319 0.000 0.888 25 E CA 0.030 56.601 56.400 0.285 0.000 0.989 25 E CB 1.138 31.046 29.700 0.347 0.000 0.985 25 E HN 0.298 nan 8.360 nan 0.000 0.499 26 I N -3.009 117.729 120.570 0.280 0.000 3.145 26 I HA 0.633 4.798 4.170 -0.007 0.000 0.313 26 I C -1.354 174.967 176.117 0.339 0.000 1.122 26 I CA -1.248 60.238 61.300 0.309 0.000 0.987 26 I CB 2.200 40.358 38.000 0.262 0.000 1.236 26 I HN -0.234 nan 8.210 nan 0.000 0.453 27 F N 2.627 122.683 119.950 0.176 0.000 2.573 27 F HA 0.821 5.343 4.527 -0.010 0.000 0.316 27 F C -1.000 174.939 175.800 0.232 0.000 1.148 27 F CA -0.335 57.751 58.000 0.142 0.000 0.940 27 F CB 1.830 40.871 39.000 0.070 0.000 1.214 27 F HN 0.834 nan 8.300 nan 0.000 0.448 28 A N 5.894 128.661 122.820 -0.088 0.000 2.355 28 A HA 0.885 5.201 4.320 -0.007 0.000 0.317 28 A C -1.762 175.796 177.584 -0.044 0.000 1.094 28 A CA -0.457 51.586 52.037 0.011 0.000 0.764 28 A CB 0.856 19.857 19.000 0.002 0.000 1.230 28 A HN 0.890 nan 8.150 nan 0.000 0.448 29 F N -0.517 119.324 119.950 -0.180 0.000 2.686 29 F HA 0.635 5.165 4.527 0.004 0.000 0.311 29 F C -0.557 175.182 175.800 -0.102 0.000 1.128 29 F CA -1.347 56.560 58.000 -0.154 0.000 0.946 29 F CB 1.068 40.026 39.000 -0.070 0.000 1.336 29 F HN 0.430 nan 8.300 nan 0.000 0.457 30 K N 1.695 122.100 120.400 0.009 0.000 2.350 30 K HA 0.081 4.397 4.320 -0.007 0.000 0.279 30 K C -0.557 175.968 176.600 -0.125 0.000 1.027 30 K CA -0.411 55.832 56.287 -0.074 0.000 0.969 30 K CB 0.575 33.075 32.500 -0.001 0.000 0.954 30 K HN 0.665 nan 8.250 nan 0.000 0.474 31 D N 2.782 123.023 120.400 -0.264 0.000 2.425 31 D HA -0.016 4.619 4.640 -0.007 0.000 0.247 31 D C 0.896 177.115 176.300 -0.134 0.000 1.147 31 D CA -0.231 53.576 54.000 -0.322 0.000 0.879 31 D CB 0.823 41.140 40.800 -0.805 0.000 1.179 31 D HN 0.345 nan 8.370 nan 0.000 0.456 32 I N 1.377 121.924 120.570 -0.038 0.000 3.428 32 I HA 0.088 4.253 4.170 -0.007 0.000 0.286 32 I C 0.659 176.780 176.117 0.006 0.000 1.287 32 I CA 0.216 61.523 61.300 0.011 0.000 1.396 32 I CB -0.535 37.496 38.000 0.051 0.000 1.062 32 I HN 0.101 nan 8.210 nan 0.000 0.471 33 N N 1.884 120.575 118.700 -0.016 0.000 2.723 33 N HA 0.333 5.068 4.740 -0.007 0.000 0.290 33 N C -2.777 172.758 175.510 0.042 0.000 1.882 33 N CA -2.011 51.052 53.050 0.022 0.000 0.851 33 N CB 0.780 39.292 38.487 0.042 0.000 1.234 33 N HN 0.082 nan 8.380 nan 0.000 0.491 34 P HA 0.174 nan 4.420 nan 0.000 0.272 34 P C 0.729 178.193 177.300 0.273 0.000 1.223 34 P CA -0.226 63.009 63.100 0.225 0.000 0.784 34 P CB 1.136 32.940 31.700 0.173 0.000 0.923 35 I N -2.311 118.492 120.570 0.389 0.000 4.025 35 I HA 0.613 4.778 4.170 -0.007 0.000 0.336 35 I C 0.199 176.349 176.117 0.054 0.000 1.390 35 I CA -0.433 60.950 61.300 0.137 0.000 1.099 35 I CB 0.395 38.438 38.000 0.072 0.000 1.049 35 I HN 0.184 nan 8.210 nan 0.000 0.394 36 A N 1.227 124.092 122.820 0.075 0.000 2.606 36 A HA 0.724 5.040 4.320 -0.007 0.000 0.293 36 A C -2.350 175.279 177.584 0.075 0.000 1.082 36 A CA -0.988 51.071 52.037 0.038 0.000 0.685 36 A CB 0.706 19.693 19.000 -0.021 0.000 1.284 36 A HN -0.064 nan 8.150 nan 0.000 0.408 37 P HA 0.016 nan 4.420 nan 0.000 0.220 37 P C -0.003 177.332 177.300 0.058 0.000 1.148 37 P CA 1.268 64.399 63.100 0.052 0.000 0.803 37 P CB 0.024 31.745 31.700 0.036 0.000 0.782 38 I N -0.817 119.789 120.570 0.061 0.000 2.382 38 I HA 0.304 4.469 4.170 -0.007 0.000 0.286 38 I C -0.232 175.955 176.117 0.118 0.000 1.002 38 I CA -0.569 60.771 61.300 0.066 0.000 1.135 38 I CB 1.435 39.455 38.000 0.034 0.000 1.288 38 I HN -0.084 nan 8.210 nan 0.000 0.448 39 H N 7.078 126.154 119.070 0.010 0.000 3.239 39 H HA 0.561 5.127 4.556 0.018 0.000 0.320 39 H C -1.475 173.835 175.328 -0.030 0.000 1.074 39 H CA -0.558 55.504 56.048 0.024 0.000 1.553 39 H CB 1.107 30.899 29.762 0.050 0.000 1.752 39 H HN 0.480 nan 8.280 nan 0.000 0.513 40 I N 5.676 126.355 120.570 0.182 0.000 2.530 40 I HA 0.261 4.427 4.170 -0.007 0.000 0.297 40 I C -0.653 175.393 176.117 -0.119 0.000 1.011 40 I CA -0.842 60.427 61.300 -0.053 0.000 1.107 40 I CB 2.265 40.224 38.000 -0.068 0.000 1.285 40 I HN 0.375 nan 8.210 nan 0.000 0.436 41 L N 6.110 127.057 121.223 -0.460 0.000 2.307 41 L HA 0.596 4.932 4.340 -0.007 0.000 0.284 41 L C -0.817 175.814 176.870 -0.398 0.000 1.023 41 L CA -0.920 53.588 54.840 -0.554 0.000 0.810 41 L CB 1.796 43.207 42.059 -1.081 0.000 1.231 41 L HN 0.258 nan 8.230 nan 0.000 0.423 42 V N 4.748 124.620 119.914 -0.070 0.000 2.409 42 V HA 0.495 4.611 4.120 -0.007 0.000 0.291 42 V C -0.079 176.179 176.094 0.274 0.000 1.020 42 V CA -0.481 61.884 62.300 0.107 0.000 0.848 42 V CB 1.732 33.621 31.823 0.109 0.000 0.990 42 V HN 0.607 nan 8.190 nan 0.000 0.430 43 I N 3.221 123.985 120.570 0.324 0.000 2.646 43 I HA 0.761 4.927 4.170 -0.007 0.000 0.299 43 I C -2.674 173.699 176.117 0.426 0.000 1.036 43 I CA -2.746 58.801 61.300 0.412 0.000 1.074 43 I CB 2.719 40.937 38.000 0.362 0.000 1.258 43 I HN 0.346 nan 8.210 nan 0.000 0.430 44 P HA 0.160 nan 4.420 nan 0.000 0.271 44 P C -0.376 177.219 177.300 0.493 0.000 1.218 44 P CA -0.225 63.158 63.100 0.472 0.000 0.780 44 P CB 1.219 33.234 31.700 0.524 0.000 0.901 45 K N 0.911 121.539 120.400 0.381 0.000 2.097 45 K HA -0.125 4.191 4.320 -0.007 0.000 0.205 45 K C 1.198 177.976 176.600 0.296 0.000 1.050 45 K CA 1.099 57.556 56.287 0.282 0.000 0.938 45 K CB -0.083 32.529 32.500 0.187 0.000 0.718 45 K HN 0.627 nan 8.250 nan 0.000 0.442 46 Q N 1.097 121.041 119.800 0.241 0.000 2.352 46 Q HA -0.002 4.333 4.340 -0.007 0.000 0.260 46 Q C -0.661 175.394 176.000 0.091 0.000 0.976 46 Q CA -0.227 55.663 55.803 0.146 0.000 0.881 46 Q CB 0.514 29.263 28.738 0.017 0.000 1.235 46 Q HN 0.121 nan 8.270 nan 0.000 0.419 47 H N 2.986 122.038 119.070 -0.031 0.000 2.944 47 H HA 0.365 4.918 4.556 -0.005 0.000 0.278 47 H C -1.152 174.056 175.328 -0.199 0.000 1.083 47 H CA -0.032 55.887 56.048 -0.214 0.000 1.479 47 H CB 0.146 29.890 29.762 -0.030 0.000 1.486 47 H HN 0.580 nan 8.280 nan 0.000 0.493 48 I N 5.028 125.205 120.570 -0.656 0.000 2.466 48 I HA 0.259 4.425 4.170 -0.007 0.000 0.289 48 I C 0.846 176.668 176.117 -0.491 0.000 1.026 48 I CA -0.610 60.471 61.300 -0.365 0.000 1.078 48 I CB 2.102 40.035 38.000 -0.112 0.000 1.249 48 I HN 0.740 nan 8.210 nan 0.000 0.429 49 A N 4.412 127.039 122.820 -0.323 0.000 1.898 49 A HA 0.063 4.379 4.320 -0.007 0.000 0.216 49 A C 0.973 178.489 177.584 -0.114 0.000 1.181 49 A CA 1.659 53.566 52.037 -0.217 0.000 0.620 49 A CB -0.116 18.865 19.000 -0.032 0.000 0.819 49 A HN 0.807 nan 8.150 nan 0.000 0.442 50 S N -3.836 111.809 115.700 -0.092 0.000 2.661 50 S HA 0.407 4.873 4.470 -0.007 0.000 0.268 50 S C 0.140 174.700 174.600 -0.066 0.000 1.162 50 S CA -0.025 58.124 58.200 -0.084 0.000 0.817 50 S CB 0.138 63.305 63.200 -0.056 0.000 1.141 50 S HN 0.399 nan 8.310 nan 0.000 0.477 51 L N 1.581 122.759 121.223 -0.074 0.000 2.191 51 L HA 0.112 4.447 4.340 -0.007 0.000 0.212 51 L C 1.734 178.604 176.870 0.001 0.000 1.103 51 L CA 1.728 56.552 54.840 -0.026 0.000 0.769 51 L CB -1.038 41.006 42.059 -0.024 0.000 0.908 51 L HN 0.743 nan 8.230 nan 0.000 0.438 52 N N -0.245 118.450 118.700 -0.008 0.000 2.573 52 N HA -0.103 4.633 4.740 -0.007 0.000 0.187 52 N C 1.042 176.558 175.510 0.009 0.000 1.107 52 N CA 0.552 53.605 53.050 0.004 0.000 0.918 52 N CB -0.049 38.438 38.487 0.000 0.000 0.966 52 N HN 0.390 nan 8.380 nan 0.000 0.448 53 E N 0.032 120.236 120.200 0.007 0.000 2.463 53 E HA 0.096 4.442 4.350 -0.007 0.000 0.193 53 E C 0.260 176.879 176.600 0.032 0.000 1.041 53 E CA -0.223 56.185 56.400 0.014 0.000 0.879 53 E CB 0.454 30.154 29.700 -0.001 0.000 0.997 53 E HN 0.188 nan 8.360 nan 0.000 0.478 54 I N 2.351 122.947 120.570 0.043 0.000 2.634 54 I HA 0.042 4.208 4.170 -0.007 0.000 0.284 54 I C 1.116 177.264 176.117 0.052 0.000 1.124 54 I CA 0.232 61.571 61.300 0.065 0.000 1.417 54 I CB 0.332 38.379 38.000 0.077 0.000 1.396 54 I HN -0.094 nan 8.210 nan 0.000 0.571 55 T N 1.129 115.718 114.554 0.057 0.000 2.887 55 T HA 0.403 4.748 4.350 -0.007 0.000 0.292 55 T C 0.741 175.470 174.700 0.048 0.000 1.087 55 T CA -0.739 61.388 62.100 0.045 0.000 1.009 55 T CB 1.856 70.747 68.868 0.038 0.000 1.203 55 T HN 0.566 nan 8.240 nan 0.000 0.518 56 E N 0.053 120.276 120.200 0.038 0.000 2.209 56 E HA -0.151 4.195 4.350 -0.007 0.000 0.196 56 E C 1.364 177.989 176.600 0.042 0.000 0.993 56 E CA 1.243 57.665 56.400 0.037 0.000 0.819 56 E CB 0.039 29.756 29.700 0.028 0.000 0.745 56 E HN 0.650 nan 8.360 nan 0.000 0.477 57 E N 0.392 120.617 120.200 0.042 0.000 2.299 57 E HA -0.087 4.259 4.350 -0.007 0.000 0.193 57 E C 1.051 177.686 176.600 0.058 0.000 0.998 57 E CA 0.726 57.151 56.400 0.041 0.000 0.851 57 E CB 0.108 29.826 29.700 0.029 0.000 0.795 57 E HN 0.269 nan 8.360 nan 0.000 0.492 58 N N -0.125 118.622 118.700 0.078 0.000 2.187 58 N HA -0.063 4.672 4.740 -0.007 0.000 0.212 58 N C 1.028 176.640 175.510 0.172 0.000 1.152 58 N CA 0.246 53.374 53.050 0.131 0.000 0.872 58 N CB -0.169 38.395 38.487 0.130 0.000 1.025 58 N HN 0.269 nan 8.380 nan 0.000 0.514 59 E N 0.322 120.591 120.200 0.116 0.000 2.110 59 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 59 E C 1.657 178.314 176.600 0.095 0.000 0.988 59 E CA 1.184 57.642 56.400 0.098 0.000 0.804 59 E CB -0.287 29.452 29.700 0.066 0.000 0.745 59 E HN 0.279 nan 8.360 nan 0.000 0.458 60 A N 1.181 124.062 122.820 0.101 0.000 1.902 60 A HA -0.146 4.170 4.320 -0.007 0.000 0.217 60 A C 2.029 179.688 177.584 0.125 0.000 1.181 60 A CA 1.349 53.441 52.037 0.091 0.000 0.623 60 A CB -0.938 18.114 19.000 0.086 0.000 0.818 60 A HN 0.461 nan 8.150 nan 0.000 0.443 61 F N 0.143 120.120 119.950 0.045 0.000 2.102 61 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 61 F C 1.817 177.661 175.800 0.074 0.000 1.105 61 F CA 1.671 59.707 58.000 0.060 0.000 1.239 61 F CB -0.324 38.713 39.000 0.061 0.000 0.991 61 F HN 0.191 nan 8.300 nan 0.000 0.474 62 I N 0.831 121.390 120.570 -0.019 0.000 2.361 62 I HA -0.100 4.066 4.170 -0.007 0.000 0.251 62 I C 2.565 178.614 176.117 -0.114 0.000 1.133 62 I CA 1.606 62.853 61.300 -0.088 0.000 1.413 62 I CB -1.263 36.798 38.000 0.102 0.000 1.073 62 I HN 0.227 nan 8.210 nan 0.000 0.424 63 G N -0.277 108.490 108.800 -0.055 0.000 2.418 63 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.217 63 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.217 63 G C 1.795 176.655 174.900 -0.066 0.000 1.158 63 G CA 0.935 46.004 45.100 -0.051 0.000 0.771 63 G HN 0.389 nan 8.290 nan 0.000 0.545 64 K N -0.016 120.329 120.400 -0.091 0.000 2.097 64 K HA -0.012 4.303 4.320 -0.007 0.000 0.205 64 K C 2.559 179.087 176.600 -0.121 0.000 1.050 64 K CA 1.060 57.319 56.287 -0.047 0.000 0.938 64 K CB -0.186 32.292 32.500 -0.037 0.000 0.718 64 K HN 0.185 nan 8.250 nan 0.000 0.442 65 V N 1.730 121.450 119.914 -0.323 0.000 2.295 65 V HA -0.262 3.853 4.120 -0.007 0.000 0.246 65 V C 2.334 178.234 176.094 -0.323 0.000 1.049 65 V CA 1.570 63.677 62.300 -0.321 0.000 1.024 65 V CB -0.352 31.262 31.823 -0.348 0.000 0.648 65 V HN 0.390 nan 8.190 nan 0.000 0.447 66 L N -1.170 119.845 121.223 -0.347 0.000 2.083 66 L HA -0.224 4.111 4.340 -0.007 0.000 0.209 66 L C 2.506 179.277 176.870 -0.165 0.000 1.083 66 L CA 2.062 56.682 54.840 -0.367 0.000 0.752 66 L CB -0.511 41.389 42.059 -0.266 0.000 0.899 66 L HN 0.503 nan 8.230 nan 0.000 0.433 67 Y N 1.133 121.318 120.300 -0.192 0.000 2.145 67 Y HA -0.283 4.262 4.550 -0.008 0.000 0.286 67 Y C 2.495 178.304 175.900 -0.151 0.000 1.145 67 Y CA 1.661 59.680 58.100 -0.136 0.000 1.148 67 Y CB -0.231 38.167 38.460 -0.103 0.000 0.981 67 Y HN 0.015 nan 8.280 nan 0.000 0.507 68 K N -0.616 119.585 120.400 -0.333 0.000 2.148 68 K HA -0.110 4.206 4.320 -0.007 0.000 0.204 68 K C 2.042 178.412 176.600 -0.383 0.000 1.050 68 K CA 1.342 57.369 56.287 -0.433 0.000 0.942 68 K CB -0.347 32.001 32.500 -0.254 0.000 0.724 68 K HN 0.205 nan 8.250 nan 0.000 0.446 69 V N 1.749 121.480 119.914 -0.305 0.000 2.324 69 V HA -0.308 3.807 4.120 -0.007 0.000 0.250 69 V C 2.523 178.457 176.094 -0.267 0.000 1.060 69 V CA 2.338 64.476 62.300 -0.270 0.000 1.042 69 V CB -0.651 30.994 31.823 -0.297 0.000 0.650 69 V HN 0.478 nan 8.190 nan 0.000 0.450 70 S N -0.227 115.347 115.700 -0.209 0.000 2.383 70 S HA -0.108 4.358 4.470 -0.007 0.000 0.227 70 S C 1.960 176.414 174.600 -0.245 0.000 1.026 70 S CA 1.397 59.533 58.200 -0.107 0.000 0.981 70 S CB -0.565 62.646 63.200 0.018 0.000 0.818 70 S HN 0.523 nan 8.310 nan 0.000 0.472 71 L N 0.574 121.562 121.223 -0.392 0.000 2.056 71 L HA 0.009 4.345 4.340 -0.007 0.000 0.207 71 L C 2.623 179.268 176.870 -0.376 0.000 1.078 71 L CA 1.253 55.852 54.840 -0.402 0.000 0.749 71 L CB -0.600 41.130 42.059 -0.548 0.000 0.901 71 L HN 0.321 nan 8.230 nan 0.000 0.433 72 I N -0.183 120.135 120.570 -0.420 0.000 2.163 72 I HA -0.190 3.976 4.170 -0.007 0.000 0.240 72 I C 2.681 178.549 176.117 -0.414 0.000 1.081 72 I CA 1.456 62.527 61.300 -0.382 0.000 1.353 72 I CB -0.908 36.887 38.000 -0.342 0.000 1.054 72 I HN 0.245 nan 8.210 nan 0.000 0.407 73 G N 1.961 110.390 108.800 -0.619 0.000 2.446 73 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.217 73 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.217 73 G C 1.646 176.088 174.900 -0.762 0.000 1.168 73 G CA 1.217 45.627 45.100 -1.149 0.000 0.771 73 G HN 0.516 nan 8.290 nan 0.000 0.551 74 K N 0.509 120.670 120.400 -0.398 0.000 2.211 74 K HA 0.027 4.342 4.320 -0.007 0.000 0.203 74 K C 2.213 178.755 176.600 -0.097 0.000 1.050 74 K CA 1.461 57.703 56.287 -0.075 0.000 0.945 74 K CB -0.165 32.340 32.500 0.007 0.000 0.732 74 K HN 0.359 nan 8.250 nan 0.000 0.451 75 K N 0.929 121.234 120.400 -0.159 0.000 2.021 75 K HA -0.090 4.226 4.320 -0.007 0.000 0.205 75 K C 1.750 178.288 176.600 -0.105 0.000 1.047 75 K CA 1.197 57.412 56.287 -0.120 0.000 0.943 75 K CB 0.159 32.576 32.500 -0.139 0.000 0.725 75 K HN 0.093 nan 8.250 nan 0.000 0.439 76 E N -0.135 119.979 120.200 -0.143 0.000 2.216 76 E HA -0.063 4.283 4.350 -0.007 0.000 0.192 76 E C 0.450 177.008 176.600 -0.070 0.000 0.988 76 E CA 0.532 56.870 56.400 -0.104 0.000 0.834 76 E CB 0.146 29.773 29.700 -0.122 0.000 0.772 76 E HN 0.258 nan 8.360 nan 0.000 0.479 77 C N 2.522 121.775 119.300 -0.077 0.000 3.414 77 C HA 0.237 4.692 4.460 -0.007 0.000 0.208 77 C C -1.408 173.627 174.990 0.075 0.000 1.422 77 C CA -1.133 57.893 59.018 0.014 0.000 1.437 77 C CB 0.549 28.329 27.740 0.066 0.000 1.850 77 C HN 0.198 nan 8.230 nan 0.000 0.481 78 P HA -0.123 nan 4.420 nan 0.000 0.222 78 P C 0.943 178.272 177.300 0.047 0.000 1.147 78 P CA 1.618 64.742 63.100 0.040 0.000 0.790 78 P CB 0.394 32.102 31.700 0.013 0.000 0.780 79 E N -0.197 120.030 120.200 0.045 0.000 2.465 79 E HA 0.317 4.663 4.350 -0.007 0.000 0.191 79 E C 1.136 177.756 176.600 0.032 0.000 1.053 79 E CA 0.138 56.556 56.400 0.029 0.000 0.869 79 E CB 0.048 29.759 29.700 0.018 0.000 0.977 79 E HN 0.264 nan 8.360 nan 0.000 0.483 80 G N 1.025 109.874 108.800 0.080 0.000 2.428 80 G HA2 0.073 4.029 3.960 -0.007 0.000 0.681 80 G HA3 0.073 4.029 3.960 -0.007 0.000 0.681 80 G C -1.335 173.648 174.900 0.139 0.000 1.340 80 G CA -0.608 44.519 45.100 0.045 0.000 0.915 80 G HN 0.123 nan 8.290 nan 0.000 0.645 81 Y N -1.766 118.519 120.300 -0.024 0.000 2.624 81 Y HA 0.877 5.417 4.550 -0.016 0.000 0.334 81 Y C -0.619 175.276 175.900 -0.008 0.000 1.155 81 Y CA -1.473 56.617 58.100 -0.016 0.000 1.046 81 Y CB 1.313 39.762 38.460 -0.018 0.000 1.316 81 Y HN 0.828 nan 8.280 nan 0.000 0.457 82 R N 1.925 122.500 120.500 0.126 0.000 2.514 82 R HA 0.833 5.169 4.340 -0.007 0.000 0.301 82 R C -2.000 174.414 176.300 0.190 0.000 0.962 82 R CA -0.871 55.275 56.100 0.078 0.000 0.882 82 R CB 1.875 32.223 30.300 0.080 0.000 1.143 82 R HN 0.728 nan 8.270 nan 0.000 0.452 83 V N 4.796 124.815 119.914 0.174 0.000 2.459 83 V HA 0.487 4.602 4.120 -0.007 0.000 0.295 83 V C -0.567 175.657 176.094 0.216 0.000 1.029 83 V CA -0.708 61.733 62.300 0.236 0.000 0.874 83 V CB 1.740 33.703 31.823 0.233 0.000 0.985 83 V HN 0.519 nan 8.190 nan 0.000 0.438 84 V N 4.357 124.425 119.914 0.256 0.000 2.709 84 V HA 0.550 4.666 4.120 -0.007 0.000 0.308 84 V C -0.378 175.864 176.094 0.246 0.000 1.062 84 V CA -0.670 61.742 62.300 0.186 0.000 0.901 84 V CB 2.062 33.906 31.823 0.035 0.000 1.003 84 V HN 0.936 nan 8.190 nan 0.000 0.425 85 N N 2.960 121.734 118.700 0.123 0.000 2.295 85 N HA 0.392 5.127 4.740 -0.007 0.000 0.293 85 N C -1.616 173.866 175.510 -0.046 0.000 1.040 85 N CA -0.542 52.492 53.050 -0.027 0.000 0.840 85 N CB 1.931 40.315 38.487 -0.171 0.000 1.468 85 N HN 0.654 nan 8.380 nan 0.000 0.478 86 N N 2.780 121.427 118.700 -0.088 0.000 2.408 86 N HA 0.434 5.170 4.740 -0.007 0.000 0.280 86 N C -1.002 174.456 175.510 -0.086 0.000 1.002 86 N CA -0.236 52.780 53.050 -0.057 0.000 0.907 86 N CB 1.556 40.043 38.487 -0.000 0.000 1.161 86 N HN 0.470 nan 8.380 nan 0.000 0.488 87 I N 1.468 122.007 120.570 -0.052 0.000 2.382 87 I HA 0.457 4.623 4.170 -0.007 0.000 0.285 87 I C 0.957 177.061 176.117 -0.021 0.000 1.007 87 I CA -0.101 61.173 61.300 -0.044 0.000 1.142 87 I CB 1.157 39.136 38.000 -0.035 0.000 1.289 87 I HN 0.687 nan 8.210 nan 0.000 0.453 88 G N 4.587 113.380 108.800 -0.012 0.000 2.693 88 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.226 88 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.226 88 G C 0.679 175.580 174.900 0.001 0.000 1.354 88 G CA 0.422 45.520 45.100 -0.003 0.000 0.873 88 G HN 0.715 nan 8.290 nan 0.000 0.562 89 E N -0.868 119.333 120.200 0.002 0.000 2.046 89 E HA -0.101 4.244 4.350 -0.007 0.000 0.190 89 E C 1.839 178.439 176.600 -0.001 0.000 0.982 89 E CA 1.399 57.801 56.400 0.003 0.000 0.800 89 E CB -0.123 29.578 29.700 0.002 0.000 0.756 89 E HN 0.442 nan 8.360 nan 0.000 0.449 90 D N 0.148 120.546 120.400 -0.005 0.000 2.218 90 D HA -0.093 4.542 4.640 -0.007 0.000 0.204 90 D C 1.516 177.808 176.300 -0.014 0.000 0.976 90 D CA 1.207 55.201 54.000 -0.010 0.000 0.853 90 D CB -0.089 40.703 40.800 -0.012 0.000 0.939 90 D HN 0.294 nan 8.370 nan 0.000 0.481 91 A N -0.484 122.329 122.820 -0.012 0.000 2.208 91 A HA 0.391 4.706 4.320 -0.007 0.000 0.209 91 A C 1.751 179.334 177.584 -0.002 0.000 1.161 91 A CA 1.040 53.068 52.037 -0.015 0.000 0.782 91 A CB -0.197 18.793 19.000 -0.017 0.000 0.816 91 A HN 0.234 nan 8.150 nan 0.000 0.477 92 G N -0.708 108.097 108.800 0.008 0.000 2.147 92 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.244 92 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.244 92 G C 0.105 175.035 174.900 0.051 0.000 1.005 92 G CA 0.352 45.467 45.100 0.024 0.000 0.713 92 G HN 0.820 nan 8.290 nan 0.000 0.515 93 Q N 0.603 120.431 119.800 0.046 0.000 2.247 93 Q HA 0.347 4.683 4.340 -0.007 0.000 0.288 93 Q C 1.801 177.846 176.000 0.075 0.000 1.079 93 Q CA 1.028 56.877 55.803 0.076 0.000 0.932 93 Q CB 0.407 29.165 28.738 0.034 0.000 1.133 93 Q HN 0.643 nan 8.270 nan 0.000 0.377 94 T N -0.126 114.491 114.554 0.106 0.000 2.967 94 T HA 0.096 4.441 4.350 -0.007 0.000 0.238 94 T C 0.653 175.346 174.700 -0.011 0.000 1.024 94 T CA 0.150 62.271 62.100 0.036 0.000 1.234 94 T CB -0.126 68.754 68.868 0.020 0.000 0.931 94 T HN 0.333 nan 8.240 nan 0.000 0.417 95 V N 3.008 122.869 119.914 -0.087 0.000 2.488 95 V HA 0.347 4.463 4.120 -0.007 0.000 0.277 95 V C 0.106 176.202 176.094 0.005 0.000 1.046 95 V CA -0.601 61.559 62.300 -0.235 0.000 0.986 95 V CB 0.887 32.155 31.823 -0.925 0.000 0.989 95 V HN 0.373 nan 8.190 nan 0.000 0.475 96 K N 3.768 124.186 120.400 0.030 0.000 2.758 96 K HA 0.291 4.607 4.320 -0.007 0.000 0.250 96 K C -0.354 176.315 176.600 0.116 0.000 1.268 96 K CA 0.138 56.476 56.287 0.085 0.000 1.228 96 K CB -0.651 31.898 32.500 0.082 0.000 1.715 96 K HN 0.817 nan 8.250 nan 0.000 0.334 97 H N -0.576 118.512 119.070 0.030 0.000 3.017 97 H HA 0.319 4.869 4.556 -0.010 0.000 0.340 97 H C -0.766 174.695 175.328 0.222 0.000 1.014 97 H CA -0.742 55.307 56.048 0.002 0.000 1.341 97 H CB 0.790 30.646 29.762 0.158 0.000 1.739 97 H HN 0.250 nan 8.280 nan 0.000 0.506 98 I N 6.598 127.255 120.570 0.144 0.000 2.752 98 I HA -0.014 4.151 4.170 -0.007 0.000 0.289 98 I C -0.588 175.687 176.117 0.263 0.000 1.197 98 I CA 0.533 61.866 61.300 0.056 0.000 1.432 98 I CB -0.201 37.746 38.000 -0.088 0.000 1.359 98 I HN 0.706 nan 8.210 nan 0.000 0.571 99 H N 6.092 125.140 119.070 -0.036 0.000 2.877 99 H HA 0.295 4.847 4.556 -0.007 0.000 0.347 99 H C -1.694 173.477 175.328 -0.262 0.000 1.042 99 H CA -0.968 55.068 56.048 -0.021 0.000 1.276 99 H CB 0.278 30.129 29.762 0.150 0.000 1.681 99 H HN 0.298 nan 8.280 nan 0.000 0.521 100 F N 2.924 122.920 119.950 0.077 0.000 2.411 100 F HA 0.220 4.733 4.527 -0.024 0.000 0.350 100 F C 1.190 177.006 175.800 0.028 0.000 1.114 100 F CA -0.364 57.674 58.000 0.062 0.000 1.135 100 F CB 0.781 39.815 39.000 0.057 0.000 1.120 100 F HN 0.431 nan 8.300 nan 0.000 0.495 101 H N 4.807 124.028 119.070 0.252 0.000 2.620 101 H HA 0.370 4.955 4.556 0.048 0.000 0.313 101 H C -0.207 175.226 175.328 0.174 0.000 1.075 101 H CA -0.148 56.033 56.048 0.221 0.000 1.397 101 H CB 1.343 31.227 29.762 0.204 0.000 1.446 101 H HN 0.458 nan 8.280 nan 0.000 0.493 102 I N 5.250 125.958 120.570 0.229 0.000 2.339 102 I HA 0.180 4.346 4.170 -0.007 0.000 0.290 102 I C -0.378 175.806 176.117 0.111 0.000 0.994 102 I CA -0.334 61.053 61.300 0.146 0.000 1.191 102 I CB 1.061 39.060 38.000 -0.000 0.000 1.343 102 I HN 0.237 nan 8.210 nan 0.000 0.458 103 L N 6.206 127.486 121.223 0.096 0.000 2.362 103 L HA 0.920 5.255 4.340 -0.007 0.000 0.275 103 L C 0.315 177.229 176.870 0.074 0.000 0.998 103 L CA -0.189 54.656 54.840 0.008 0.000 0.820 103 L CB 1.956 43.963 42.059 -0.086 0.000 1.270 103 L HN 0.774 nan 8.230 nan 0.000 0.415 104 G N -0.163 108.668 108.800 0.051 0.000 2.494 104 G HA2 0.489 4.445 3.960 -0.007 0.000 0.308 104 G HA3 0.489 4.445 3.960 -0.007 0.000 0.308 104 G C 0.144 175.071 174.900 0.045 0.000 1.263 104 G CA 0.222 45.362 45.100 0.068 0.000 0.840 104 G HN 0.895 nan 8.290 nan 0.000 0.479 105 G N -0.878 107.947 108.800 0.042 0.000 2.175 105 G HA2 0.022 3.977 3.960 -0.007 0.000 0.244 105 G HA3 0.022 3.977 3.960 -0.007 0.000 0.244 105 G C 0.251 175.167 174.900 0.026 0.000 0.982 105 G CA 1.735 46.854 45.100 0.031 0.000 0.641 105 G HN 1.666 nan 8.290 nan 0.000 0.527 106 K N -1.105 119.311 120.400 0.027 0.000 2.571 106 K HA 0.600 4.915 4.320 -0.007 0.000 0.289 106 K C -0.904 175.709 176.600 0.021 0.000 1.028 106 K CA -1.250 55.051 56.287 0.022 0.000 0.895 106 K CB 0.887 33.401 32.500 0.023 0.000 1.534 106 K HN -0.005 nan 8.250 nan 0.000 0.421 107 K N 2.070 122.481 120.400 0.017 0.000 2.336 107 K HA 0.178 4.494 4.320 -0.007 0.000 0.290 107 K C -0.333 176.284 176.600 0.028 0.000 1.067 107 K CA -0.132 56.164 56.287 0.016 0.000 0.962 107 K CB 0.023 32.529 32.500 0.010 0.000 1.008 107 K HN 0.357 nan 8.250 nan 0.000 0.467 108 L N 2.795 124.040 121.223 0.036 0.000 2.380 108 L HA 0.162 4.497 4.340 -0.007 0.000 0.273 108 L C 0.850 177.775 176.870 0.092 0.000 1.138 108 L CA -0.432 54.442 54.840 0.057 0.000 0.832 108 L CB 0.872 42.970 42.059 0.064 0.000 1.124 108 L HN 0.636 nan 8.230 nan 0.000 0.454 109 A N 4.108 126.982 122.820 0.089 0.000 2.492 109 A HA 0.019 4.334 4.320 -0.007 0.000 0.236 109 A C -0.524 177.201 177.584 0.236 0.000 1.078 109 A CA -0.071 52.036 52.037 0.117 0.000 0.773 109 A CB 0.246 19.281 19.000 0.059 0.000 1.023 109 A HN 0.896 nan 8.150 nan 0.000 0.504 110 W N 2.423 123.711 121.300 -0.020 0.000 2.481 110 W HA 0.317 4.942 4.660 -0.059 0.000 0.285 110 W C -1.723 174.786 176.519 -0.017 0.000 1.017 110 W CA -0.589 56.744 57.345 -0.021 0.000 1.499 110 W CB 1.110 30.557 29.460 -0.021 0.000 1.381 110 W HN 0.746 nan 8.180 nan 0.000 0.390 111 D N 3.433 123.717 120.400 -0.194 0.000 2.340 111 D HA 0.276 4.912 4.640 -0.007 0.000 0.243 111 D C 0.113 176.250 176.300 -0.272 0.000 0.988 111 D CA -0.452 53.452 54.000 -0.160 0.000 0.959 111 D CB 1.637 42.381 40.800 -0.093 0.000 1.226 111 D HN 0.001 nan 8.370 nan 0.000 0.509 112 K N 0.839 121.137 120.400 -0.171 0.000 2.436 112 K HA 0.192 4.507 4.320 -0.007 0.000 0.275 112 K C 0.344 176.845 176.600 -0.166 0.000 0.999 112 K CA -0.016 56.173 56.287 -0.164 0.000 0.980 112 K CB 0.555 32.999 32.500 -0.092 0.000 0.919 112 K HN 0.354 nan 8.250 nan 0.000 0.484 113 L N 0.000 121.118 121.223 -0.175 0.000 2.949 113 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 113 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 113 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502