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 2ygs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAKARNCLL QHREALEKDI KTSYIMDHMI SDGFLTISEE EKVRNEPTQQ DATA SEQUENCE QRAAMLIKMI LKKDNDSYVS FYNALLHEGY KDLAALLHDG IP 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 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 2 D N 1.553 121.884 120.400 -0.115 0.000 2.472 2 D HA 0.318 5.046 4.640 0.146 0.000 0.237 2 D C 1.160 177.389 176.300 -0.117 0.000 1.141 2 D CA 0.853 54.787 54.000 -0.110 0.000 0.875 2 D CB 1.499 42.221 40.800 -0.130 0.000 1.192 2 D HN 0.760 nan 8.370 nan 0.000 0.450 3 A N 3.554 126.324 122.820 -0.084 0.000 1.986 3 A HA -0.268 4.139 4.320 0.146 0.000 0.220 3 A C 1.902 179.434 177.584 -0.087 0.000 1.171 3 A CA 1.517 53.511 52.037 -0.072 0.000 0.640 3 A CB -0.292 18.677 19.000 -0.051 0.000 0.811 3 A HN 0.555 nan 8.150 nan 0.000 0.451 4 K N -0.456 119.881 120.400 -0.104 0.000 2.026 4 K HA -0.091 4.316 4.320 0.146 0.000 0.208 4 K C 2.353 178.857 176.600 -0.161 0.000 1.048 4 K CA 1.233 57.454 56.287 -0.109 0.000 0.929 4 K CB -0.335 32.099 32.500 -0.110 0.000 0.713 4 K HN 0.461 nan 8.250 nan 0.000 0.439 5 A N 1.603 124.255 122.820 -0.281 0.000 1.873 5 A HA -0.176 4.231 4.320 0.146 0.000 0.215 5 A C 2.131 179.537 177.584 -0.295 0.000 1.186 5 A CA 1.364 53.066 52.037 -0.558 0.000 0.616 5 A CB -0.491 17.971 19.000 -0.896 0.000 0.823 5 A HN 0.221 nan 8.150 nan 0.000 0.442 6 R N 0.161 120.565 120.500 -0.159 0.000 2.083 6 R HA -0.177 4.251 4.340 0.146 0.000 0.237 6 R C 1.867 178.170 176.300 0.004 0.000 1.137 6 R CA 2.024 58.105 56.100 -0.033 0.000 0.951 6 R CB -0.554 29.724 30.300 -0.036 0.000 0.851 6 R HN 0.734 nan 8.270 nan 0.000 0.434 7 N N -0.342 118.342 118.700 -0.025 0.000 2.223 7 N HA -0.188 4.639 4.740 0.146 0.000 0.185 7 N C 2.019 177.530 175.510 0.003 0.000 1.016 7 N CA 1.041 54.081 53.050 -0.017 0.000 0.863 7 N CB -0.197 38.271 38.487 -0.031 0.000 0.983 7 N HN 0.314 nan 8.380 nan 0.000 0.429 8 C N 0.636 119.962 119.300 0.043 0.000 2.446 8 C HA 0.004 4.551 4.460 0.146 0.000 0.277 8 C C 2.541 177.674 174.990 0.239 0.000 1.275 8 C CA 0.345 59.452 59.018 0.148 0.000 1.727 8 C CB -1.076 26.794 27.740 0.217 0.000 2.010 8 C HN 0.415 nan 8.230 nan 0.000 0.486 9 L N 0.841 122.235 121.223 0.285 0.000 2.046 9 L HA 0.002 4.429 4.340 0.146 0.000 0.208 9 L C 2.277 179.234 176.870 0.145 0.000 1.077 9 L CA 1.877 56.896 54.840 0.297 0.000 0.747 9 L CB -0.916 41.347 42.059 0.339 0.000 0.896 9 L HN 0.372 nan 8.230 nan 0.000 0.432 10 L N -0.852 120.413 121.223 0.070 0.000 2.083 10 L HA -0.239 4.189 4.340 0.146 0.000 0.209 10 L C 2.652 179.499 176.870 -0.039 0.000 1.083 10 L CA 1.633 56.481 54.840 0.015 0.000 0.752 10 L CB -0.530 41.527 42.059 -0.003 0.000 0.899 10 L HN 0.484 nan 8.230 nan 0.000 0.433 11 Q N -0.546 119.180 119.800 -0.124 0.000 2.119 11 Q HA -0.189 4.239 4.340 0.146 0.000 0.201 11 Q C 1.366 177.140 176.000 -0.378 0.000 0.972 11 Q CA 1.265 56.882 55.803 -0.310 0.000 0.847 11 Q CB 0.177 28.609 28.738 -0.511 0.000 0.903 11 Q HN 0.588 nan 8.270 nan 0.000 0.433 12 H N -0.952 118.159 119.070 0.069 0.000 2.520 12 H HA 0.154 4.724 4.556 0.024 0.000 0.284 12 H C 1.278 176.643 175.328 0.062 0.000 1.037 12 H CA -0.027 56.058 56.048 0.063 0.000 1.168 12 H CB 0.287 30.093 29.762 0.073 0.000 1.497 12 H HN 0.277 nan 8.280 nan 0.000 0.547 13 R N 1.346 121.912 120.500 0.111 0.000 2.083 13 R HA -0.142 4.286 4.340 0.146 0.000 0.237 13 R C 2.134 178.475 176.300 0.068 0.000 1.137 13 R CA 1.335 57.489 56.100 0.090 0.000 0.951 13 R CB 0.185 30.515 30.300 0.051 0.000 0.851 13 R HN 0.143 nan 8.270 nan 0.000 0.434 14 E N 0.379 120.611 120.200 0.052 0.000 2.058 14 E HA -0.198 4.239 4.350 0.146 0.000 0.194 14 E C 1.719 178.346 176.600 0.046 0.000 0.997 14 E CA 1.570 57.994 56.400 0.040 0.000 0.801 14 E CB -0.156 29.563 29.700 0.031 0.000 0.746 14 E HN 0.463 nan 8.360 nan 0.000 0.450 15 A N 1.016 123.876 122.820 0.067 0.000 1.902 15 A HA -0.146 4.261 4.320 0.146 0.000 0.217 15 A C 2.477 180.079 177.584 0.030 0.000 1.181 15 A CA 1.309 53.381 52.037 0.058 0.000 0.623 15 A CB -0.676 18.376 19.000 0.087 0.000 0.818 15 A HN 0.284 nan 8.150 nan 0.000 0.443 16 L N -0.793 120.455 121.223 0.042 0.000 2.027 16 L HA -0.189 4.239 4.340 0.146 0.000 0.206 16 L C 2.584 179.447 176.870 -0.011 0.000 1.074 16 L CA 1.679 56.523 54.840 0.005 0.000 0.745 16 L CB -0.604 41.507 42.059 0.087 0.000 0.898 16 L HN 0.443 nan 8.230 nan 0.000 0.433 17 E N -0.072 120.140 120.200 0.019 0.000 2.153 17 E HA -0.271 4.167 4.350 0.146 0.000 0.194 17 E C 2.006 178.608 176.600 0.003 0.000 0.988 17 E CA 1.000 57.406 56.400 0.011 0.000 0.811 17 E CB 0.014 29.724 29.700 0.017 0.000 0.746 17 E HN 0.192 nan 8.360 nan 0.000 0.466 18 K N 0.817 121.221 120.400 0.006 0.000 2.155 18 K HA -0.110 4.297 4.320 0.146 0.000 0.203 18 K C 1.114 177.719 176.600 0.009 0.000 1.052 18 K CA 1.346 57.640 56.287 0.011 0.000 0.948 18 K CB 0.295 32.806 32.500 0.019 0.000 0.728 18 K HN -0.038 nan 8.250 nan 0.000 0.448 19 D N -0.150 120.242 120.400 -0.014 0.000 2.431 19 D HA 0.099 4.826 4.640 0.146 0.000 0.235 19 D C 0.556 176.821 176.300 -0.059 0.000 0.980 19 D CA 0.356 54.352 54.000 -0.008 0.000 0.912 19 D CB 0.005 40.805 40.800 0.001 0.000 1.056 19 D HN 0.372 nan 8.370 nan 0.000 0.494 20 I N -0.393 120.035 120.570 -0.237 0.000 2.696 20 I HA 0.218 4.475 4.170 0.146 0.000 0.284 20 I C -0.367 175.717 176.117 -0.055 0.000 1.129 20 I CA -0.422 60.651 61.300 -0.378 0.000 1.410 20 I CB 0.738 38.415 38.000 -0.538 0.000 1.399 20 I HN -0.353 nan 8.210 nan 0.000 0.579 21 K N 3.967 124.423 120.400 0.093 0.000 2.156 21 K HA 0.279 4.687 4.320 0.146 0.000 0.271 21 K C 0.965 177.649 176.600 0.141 0.000 0.995 21 K CA -0.140 56.238 56.287 0.150 0.000 0.890 21 K CB 1.642 34.284 32.500 0.237 0.000 1.073 21 K HN 0.793 nan 8.250 nan 0.000 0.454 22 T N -2.315 112.300 114.554 0.101 0.000 3.009 22 T HA -0.135 4.303 4.350 0.146 0.000 0.258 22 T C 1.929 176.682 174.700 0.089 0.000 1.063 22 T CA 0.911 63.069 62.100 0.096 0.000 1.139 22 T CB -0.184 68.716 68.868 0.054 0.000 0.890 22 T HN 0.525 nan 8.240 nan 0.000 0.471 23 S N 1.850 117.584 115.700 0.056 0.000 2.389 23 S HA -0.286 4.271 4.470 0.146 0.000 0.229 23 S C 1.797 176.321 174.600 -0.127 0.000 1.048 23 S CA 1.516 59.683 58.200 -0.054 0.000 1.117 23 S CB -1.447 61.691 63.200 -0.104 0.000 1.020 23 S HN 0.570 nan 8.310 nan 0.000 0.430 24 Y N 1.695 122.023 120.300 0.047 0.000 2.242 24 Y HA 0.162 4.798 4.550 0.144 0.000 0.291 24 Y C 2.450 178.380 175.900 0.050 0.000 1.137 24 Y CA 0.676 58.775 58.100 -0.002 0.000 1.181 24 Y CB -0.478 38.003 38.460 0.036 0.000 0.989 24 Y HN 0.226 nan 8.280 nan 0.000 0.527 25 I N -0.518 120.246 120.570 0.324 0.000 2.163 25 I HA -0.391 3.867 4.170 0.146 0.000 0.243 25 I C 2.244 178.516 176.117 0.260 0.000 1.085 25 I CA 1.615 63.134 61.300 0.365 0.000 1.347 25 I CB -0.357 37.826 38.000 0.305 0.000 1.044 25 I HN 0.285 nan 8.210 nan 0.000 0.408 26 M N -0.151 119.535 119.600 0.142 0.000 2.159 26 M HA -0.218 4.350 4.480 0.146 0.000 0.263 26 M C 1.734 178.062 176.300 0.046 0.000 1.063 26 M CA 1.548 56.899 55.300 0.085 0.000 1.110 26 M CB -0.603 32.016 32.600 0.032 0.000 1.374 26 M HN 0.187 nan 8.290 nan 0.000 0.411 27 D N -0.190 120.186 120.400 -0.039 0.000 2.123 27 D HA -0.157 4.570 4.640 0.146 0.000 0.196 27 D C 1.716 177.996 176.300 -0.033 0.000 0.992 27 D CA 1.502 55.441 54.000 -0.101 0.000 0.833 27 D CB -0.505 40.157 40.800 -0.231 0.000 0.954 27 D HN 0.515 nan 8.370 nan 0.000 0.455 28 H N -0.406 118.739 119.070 0.125 0.000 2.321 28 H HA 0.035 4.679 4.556 0.146 0.000 0.300 28 H C 2.255 177.666 175.328 0.137 0.000 1.087 28 H CA 1.024 57.158 56.048 0.142 0.000 1.319 28 H CB 0.003 29.860 29.762 0.158 0.000 1.379 28 H HN 0.065 nan 8.280 nan 0.000 0.501 29 M N -0.139 119.623 119.600 0.270 0.000 2.175 29 M HA -0.130 4.437 4.480 0.146 0.000 0.264 29 M C 2.055 178.453 176.300 0.164 0.000 1.063 29 M CA 1.340 56.783 55.300 0.238 0.000 1.119 29 M CB -0.109 32.624 32.600 0.222 0.000 1.377 29 M HN 0.273 nan 8.290 nan 0.000 0.415 30 I N -0.784 119.847 120.570 0.101 0.000 2.202 30 I HA -0.266 3.991 4.170 0.146 0.000 0.242 30 I C 2.742 178.879 176.117 0.034 0.000 1.091 30 I CA 1.115 62.441 61.300 0.043 0.000 1.368 30 I CB -0.405 37.604 38.000 0.015 0.000 1.058 30 I HN 0.276 nan 8.210 nan 0.000 0.410 31 S N 0.643 116.382 115.700 0.065 0.000 2.370 31 S HA -0.231 4.326 4.470 0.146 0.000 0.226 31 S C 1.634 176.274 174.600 0.067 0.000 1.033 31 S CA 1.922 60.162 58.200 0.067 0.000 1.011 31 S CB -0.299 62.965 63.200 0.107 0.000 0.852 31 S HN 0.378 nan 8.310 nan 0.000 0.457 32 D N 0.221 120.692 120.400 0.118 0.000 2.264 32 D HA 0.120 4.847 4.640 0.146 0.000 0.208 32 D C 1.496 177.729 176.300 -0.111 0.000 0.966 32 D CA 1.141 55.221 54.000 0.134 0.000 0.864 32 D CB -0.453 40.555 40.800 0.347 0.000 0.933 32 D HN 0.605 nan 8.370 nan 0.000 0.499 33 G N -0.309 108.379 108.800 -0.187 0.000 2.131 33 G HA2 -0.255 3.793 3.960 0.146 0.000 0.201 33 G HA3 -0.255 3.793 3.960 0.146 0.000 0.201 33 G C 0.335 174.808 174.900 -0.711 0.000 1.000 33 G CA -0.226 44.615 45.100 -0.431 0.000 0.680 33 G HN 0.277 nan 8.290 nan 0.000 0.514 34 F N -0.749 119.231 119.950 0.049 0.000 2.683 34 F HA 0.681 5.297 4.527 0.148 0.000 0.306 34 F C 0.390 176.209 175.800 0.031 0.000 1.102 34 F CA -0.519 57.507 58.000 0.044 0.000 1.244 34 F CB 1.044 40.080 39.000 0.060 0.000 1.029 34 F HN 0.197 nan 8.300 nan 0.000 0.545 35 L N 0.396 121.680 121.223 0.102 0.000 2.526 35 L HA 0.549 4.976 4.340 0.146 0.000 0.263 35 L C -0.131 176.752 176.870 0.021 0.000 0.943 35 L CA -0.353 54.528 54.840 0.067 0.000 0.859 35 L CB 1.683 43.787 42.059 0.075 0.000 1.313 35 L HN 0.070 nan 8.230 nan 0.000 0.406 36 T N 1.174 115.734 114.554 0.010 0.000 2.927 36 T HA 0.411 4.848 4.350 0.146 0.000 0.281 36 T C 1.360 176.056 174.700 -0.006 0.000 0.998 36 T CA -0.811 61.286 62.100 -0.005 0.000 1.019 36 T CB 0.963 69.827 68.868 -0.007 0.000 1.061 36 T HN 0.427 nan 8.240 nan 0.000 0.518 37 I N 0.962 121.525 120.570 -0.011 0.000 2.361 37 I HA -0.133 4.125 4.170 0.146 0.000 0.251 37 I C 2.656 178.765 176.117 -0.012 0.000 1.133 37 I CA 1.107 62.399 61.300 -0.014 0.000 1.413 37 I CB -1.685 36.305 38.000 -0.016 0.000 1.073 37 I HN 0.722 nan 8.210 nan 0.000 0.424 38 S N 0.650 116.344 115.700 -0.010 0.000 2.359 38 S HA -0.210 4.348 4.470 0.146 0.000 0.224 38 S C 1.838 176.433 174.600 -0.008 0.000 1.035 38 S CA 1.363 59.558 58.200 -0.009 0.000 1.018 38 S CB -0.281 62.915 63.200 -0.007 0.000 0.876 38 S HN 0.527 nan 8.310 nan 0.000 0.448 39 E N 0.852 121.049 120.200 -0.006 0.000 2.072 39 E HA -0.161 4.276 4.350 0.146 0.000 0.191 39 E C 2.259 178.853 176.600 -0.009 0.000 0.985 39 E CA 0.881 57.277 56.400 -0.007 0.000 0.801 39 E CB -0.123 29.575 29.700 -0.002 0.000 0.750 39 E HN 0.585 nan 8.360 nan 0.000 0.452 40 E N 1.292 121.487 120.200 -0.009 0.000 2.058 40 E HA -0.267 4.171 4.350 0.146 0.000 0.194 40 E C 1.752 178.343 176.600 -0.015 0.000 0.997 40 E CA 1.308 57.701 56.400 -0.012 0.000 0.801 40 E CB 0.071 29.762 29.700 -0.016 0.000 0.746 40 E HN 0.274 nan 8.360 nan 0.000 0.450 41 E N 0.476 120.667 120.200 -0.015 0.000 2.110 41 E HA -0.207 4.231 4.350 0.146 0.000 0.193 41 E C 2.150 178.743 176.600 -0.012 0.000 0.988 41 E CA 1.128 57.519 56.400 -0.014 0.000 0.804 41 E CB -0.075 29.617 29.700 -0.013 0.000 0.745 41 E HN 0.150 nan 8.360 nan 0.000 0.458 42 K N 0.854 121.247 120.400 -0.011 0.000 2.057 42 K HA -0.133 4.275 4.320 0.146 0.000 0.206 42 K C 2.077 178.671 176.600 -0.010 0.000 1.050 42 K CA 0.992 57.273 56.287 -0.010 0.000 0.935 42 K CB 0.071 32.565 32.500 -0.010 0.000 0.715 42 K HN -0.036 nan 8.250 nan 0.000 0.439 43 V N 1.528 121.435 119.914 -0.012 0.000 2.295 43 V HA -0.244 3.964 4.120 0.146 0.000 0.246 43 V C 2.341 178.430 176.094 -0.008 0.000 1.049 43 V CA 1.882 64.175 62.300 -0.011 0.000 1.024 43 V CB -0.516 31.300 31.823 -0.012 0.000 0.648 43 V HN 0.359 nan 8.190 nan 0.000 0.447 44 R N 0.125 120.620 120.500 -0.010 0.000 2.127 44 R HA -0.199 4.229 4.340 0.146 0.000 0.238 44 R C 2.082 178.378 176.300 -0.007 0.000 1.134 44 R CA 1.665 57.759 56.100 -0.010 0.000 0.975 44 R CB -0.480 29.811 30.300 -0.015 0.000 0.865 44 R HN 0.483 nan 8.270 nan 0.000 0.447 45 N N 0.880 119.576 118.700 -0.007 0.000 2.520 45 N HA -0.087 4.741 4.740 0.146 0.000 0.185 45 N C -0.340 175.168 175.510 -0.003 0.000 1.068 45 N CA 0.586 53.633 53.050 -0.005 0.000 0.911 45 N CB 0.169 38.652 38.487 -0.006 0.000 0.961 45 N HN 0.060 nan 8.380 nan 0.000 0.446 46 E N 0.342 120.540 120.200 -0.003 0.000 2.316 46 E HA 0.055 4.492 4.350 0.146 0.000 0.275 46 E C -1.545 175.056 176.600 0.002 0.000 1.029 46 E CA -1.743 54.656 56.400 -0.001 0.000 0.871 46 E CB 0.831 30.530 29.700 -0.001 0.000 1.022 46 E HN 0.205 nan 8.360 nan 0.000 0.418 47 P HA -0.158 nan 4.420 nan 0.000 0.214 47 P C 0.573 177.878 177.300 0.007 0.000 1.163 47 P CA 1.700 64.802 63.100 0.004 0.000 0.889 47 P CB 0.157 31.860 31.700 0.004 0.000 0.790 48 T N -4.620 109.939 114.554 0.008 0.000 2.948 48 T HA 0.209 4.647 4.350 0.146 0.000 0.285 48 T C 1.009 175.718 174.700 0.014 0.000 1.019 48 T CA -0.835 61.273 62.100 0.012 0.000 1.013 48 T CB 1.468 70.343 68.868 0.012 0.000 1.117 48 T HN -0.056 nan 8.240 nan 0.000 0.533 49 Q N 0.194 120.005 119.800 0.020 0.000 2.061 49 Q HA -0.243 4.185 4.340 0.146 0.000 0.204 49 Q C 1.906 177.918 176.000 0.019 0.000 0.984 49 Q CA 2.124 57.942 55.803 0.025 0.000 0.846 49 Q CB -0.323 28.435 28.738 0.033 0.000 0.902 49 Q HN 0.807 nan 8.270 nan 0.000 0.421 50 Q N 0.342 120.152 119.800 0.016 0.000 2.119 50 Q HA -0.134 4.293 4.340 0.146 0.000 0.201 50 Q C 2.060 178.065 176.000 0.008 0.000 0.972 50 Q CA 1.729 57.539 55.803 0.012 0.000 0.847 50 Q CB -0.091 28.654 28.738 0.012 0.000 0.903 50 Q HN 0.475 nan 8.270 nan 0.000 0.433 51 Q N -0.200 119.604 119.800 0.007 0.000 2.167 51 Q HA -0.052 4.376 4.340 0.146 0.000 0.202 51 Q C 2.041 178.041 176.000 0.001 0.000 0.970 51 Q CA 0.876 56.681 55.803 0.003 0.000 0.855 51 Q CB 0.013 28.753 28.738 0.003 0.000 0.911 51 Q HN 0.285 nan 8.270 nan 0.000 0.438 52 R N 0.183 120.686 120.500 0.004 0.000 2.066 52 R HA -0.069 4.359 4.340 0.146 0.000 0.232 52 R C 2.303 178.602 176.300 -0.000 0.000 1.131 52 R CA 1.147 57.248 56.100 0.003 0.000 0.955 52 R CB -0.354 29.951 30.300 0.009 0.000 0.851 52 R HN 0.186 nan 8.270 nan 0.000 0.432 53 A N 1.358 124.182 122.820 0.006 0.000 1.902 53 A HA -0.129 4.279 4.320 0.146 0.000 0.217 53 A C 2.378 179.957 177.584 -0.008 0.000 1.181 53 A CA 1.724 53.765 52.037 0.006 0.000 0.623 53 A CB -0.617 18.389 19.000 0.009 0.000 0.818 53 A HN 0.404 nan 8.150 nan 0.000 0.443 54 A N -0.966 121.850 122.820 -0.006 0.000 1.877 54 A HA -0.135 4.273 4.320 0.146 0.000 0.216 54 A C 2.188 179.758 177.584 -0.024 0.000 1.186 54 A CA 2.347 54.378 52.037 -0.010 0.000 0.620 54 A CB -0.507 18.490 19.000 -0.004 0.000 0.822 54 A HN 0.568 nan 8.150 nan 0.000 0.443 55 M N -0.686 118.901 119.600 -0.022 0.000 2.117 55 M HA -0.069 4.499 4.480 0.146 0.000 0.262 55 M C 1.866 178.138 176.300 -0.047 0.000 1.065 55 M CA 1.692 56.975 55.300 -0.028 0.000 1.114 55 M CB -0.703 31.885 32.600 -0.019 0.000 1.361 55 M HN 0.340 nan 8.290 nan 0.000 0.408 56 L N 0.125 121.315 121.223 -0.056 0.000 2.012 56 L HA -0.134 4.293 4.340 0.146 0.000 0.210 56 L C 2.183 178.949 176.870 -0.173 0.000 1.073 56 L CA 1.971 56.753 54.840 -0.097 0.000 0.748 56 L CB -0.818 41.191 42.059 -0.083 0.000 0.891 56 L HN 0.443 nan 8.230 nan 0.000 0.431 57 I N -0.528 119.941 120.570 -0.168 0.000 2.286 57 I HA -0.311 3.947 4.170 0.146 0.000 0.248 57 I C 2.563 178.607 176.117 -0.122 0.000 1.115 57 I CA 1.462 62.643 61.300 -0.199 0.000 1.392 57 I CB -0.403 37.538 38.000 -0.097 0.000 1.065 57 I HN 0.338 nan 8.210 nan 0.000 0.418 58 K N 1.036 121.391 120.400 -0.075 0.000 2.063 58 K HA -0.199 4.209 4.320 0.146 0.000 0.208 58 K C 2.169 178.738 176.600 -0.052 0.000 1.048 58 K CA 1.580 57.838 56.287 -0.048 0.000 0.928 58 K CB -0.020 32.461 32.500 -0.033 0.000 0.713 58 K HN 0.231 nan 8.250 nan 0.000 0.442 59 M N 0.238 119.799 119.600 -0.066 0.000 2.156 59 M HA -0.094 4.474 4.480 0.146 0.000 0.264 59 M C 2.105 178.367 176.300 -0.062 0.000 1.067 59 M CA 1.362 56.630 55.300 -0.053 0.000 1.131 59 M CB -0.188 32.382 32.600 -0.050 0.000 1.368 59 M HN 0.115 nan 8.290 nan 0.000 0.416 60 I N 0.434 120.931 120.570 -0.122 0.000 2.286 60 I HA -0.287 3.971 4.170 0.146 0.000 0.248 60 I C 2.179 178.264 176.117 -0.053 0.000 1.115 60 I CA 1.223 62.442 61.300 -0.136 0.000 1.392 60 I CB -0.435 37.350 38.000 -0.359 0.000 1.065 60 I HN 0.281 nan 8.210 nan 0.000 0.418 61 L N 0.525 121.721 121.223 -0.044 0.000 2.261 61 L HA -0.215 4.213 4.340 0.146 0.000 0.216 61 L C 2.059 178.930 176.870 0.001 0.000 1.114 61 L CA 1.450 56.289 54.840 -0.001 0.000 0.777 61 L CB -0.401 41.655 42.059 -0.006 0.000 0.910 61 L HN 0.228 nan 8.230 nan 0.000 0.440 62 K N -0.737 119.660 120.400 -0.006 0.000 2.374 62 K HA 0.109 4.517 4.320 0.146 0.000 0.196 62 K C 0.416 177.022 176.600 0.011 0.000 1.023 62 K CA 0.009 56.296 56.287 0.001 0.000 1.103 62 K CB 0.419 32.918 32.500 -0.002 0.000 0.848 62 K HN 0.245 nan 8.250 nan 0.000 0.528 63 K N 1.520 121.930 120.400 0.017 0.000 2.179 63 K HA 0.042 4.450 4.320 0.146 0.000 0.238 63 K C -0.043 176.574 176.600 0.028 0.000 1.033 63 K CA -0.633 55.676 56.287 0.037 0.000 0.926 63 K CB 0.515 33.045 32.500 0.051 0.000 1.151 63 K HN 0.003 nan 8.250 nan 0.000 0.492 64 D N -0.418 120.000 120.400 0.031 0.000 2.447 64 D HA 0.004 4.732 4.640 0.146 0.000 0.265 64 D C 0.532 176.811 176.300 -0.036 0.000 1.250 64 D CA -0.277 53.722 54.000 -0.001 0.000 1.046 64 D CB 0.188 41.000 40.800 0.020 0.000 1.095 64 D HN 0.265 nan 8.370 nan 0.000 0.555 65 N N -0.109 118.556 118.700 -0.058 0.000 2.069 65 N HA -0.148 4.680 4.740 0.146 0.000 0.191 65 N C 1.034 176.485 175.510 -0.098 0.000 1.031 65 N CA 1.183 54.191 53.050 -0.070 0.000 0.852 65 N CB -0.428 38.009 38.487 -0.082 0.000 1.018 65 N HN 0.462 nan 8.380 nan 0.000 0.423 66 D N 0.189 120.455 120.400 -0.224 0.000 2.149 66 D HA -0.050 4.677 4.640 0.146 0.000 0.198 66 D C 1.786 177.611 176.300 -0.791 0.000 0.990 66 D CA 0.790 54.492 54.000 -0.496 0.000 0.839 66 D CB -0.226 40.188 40.800 -0.644 0.000 0.948 66 D HN 0.151 nan 8.370 nan 0.000 0.460 67 S N -0.323 114.995 115.700 -0.636 0.000 2.383 67 S HA -0.156 4.402 4.470 0.146 0.000 0.227 67 S C 1.807 176.378 174.600 -0.048 0.000 1.026 67 S CA 0.403 58.389 58.200 -0.357 0.000 0.981 67 S CB -0.312 62.852 63.200 -0.061 0.000 0.818 67 S HN 0.367 nan 8.310 nan 0.000 0.472 68 Y N 2.426 122.668 120.300 -0.096 0.000 2.145 68 Y HA -0.166 4.468 4.550 0.140 0.000 0.286 68 Y C 2.191 178.138 175.900 0.078 0.000 1.145 68 Y CA 1.255 59.379 58.100 0.040 0.000 1.148 68 Y CB -0.438 38.022 38.460 0.001 0.000 0.981 68 Y HN 0.021 nan 8.280 nan 0.000 0.507 69 V N -0.749 119.247 119.914 0.135 0.000 2.407 69 V HA -0.276 3.932 4.120 0.146 0.000 0.248 69 V C 2.597 178.725 176.094 0.056 0.000 1.055 69 V CA 1.956 64.297 62.300 0.068 0.000 1.049 69 V CB -0.996 30.835 31.823 0.014 0.000 0.662 69 V HN 0.512 nan 8.190 nan 0.000 0.455 70 S N -0.381 115.316 115.700 -0.005 0.000 2.368 70 S HA -0.206 4.352 4.470 0.146 0.000 0.225 70 S C 1.944 176.610 174.600 0.111 0.000 1.030 70 S CA 1.673 59.913 58.200 0.066 0.000 0.999 70 S CB -0.425 62.849 63.200 0.123 0.000 0.844 70 S HN 0.549 nan 8.310 nan 0.000 0.459 71 F N 1.583 121.495 119.950 -0.062 0.000 2.102 71 F HA -0.068 4.540 4.527 0.135 0.000 0.298 71 F C 2.011 177.735 175.800 -0.126 0.000 1.105 71 F CA 1.607 59.554 58.000 -0.088 0.000 1.239 71 F CB -1.390 37.529 39.000 -0.136 0.000 0.991 71 F HN 0.432 nan 8.300 nan 0.000 0.474 72 Y N 1.470 121.560 120.300 -0.351 0.000 2.114 72 Y HA -0.311 4.322 4.550 0.138 0.000 0.282 72 Y C 2.344 178.038 175.900 -0.344 0.000 1.165 72 Y CA 2.390 60.239 58.100 -0.419 0.000 1.148 72 Y CB -0.882 37.401 38.460 -0.294 0.000 0.972 72 Y HN 0.063 nan 8.280 nan 0.000 0.504 73 N N 0.521 119.068 118.700 -0.255 0.000 2.166 73 N HA -0.160 4.667 4.740 0.146 0.000 0.186 73 N C 1.976 176.994 175.510 -0.819 0.000 1.019 73 N CA 1.369 54.093 53.050 -0.542 0.000 0.856 73 N CB -0.734 37.543 38.487 -0.351 0.000 0.993 73 N HN 0.564 nan 8.380 nan 0.000 0.426 74 A N 1.282 123.821 122.820 -0.469 0.000 1.877 74 A HA -0.064 4.344 4.320 0.146 0.000 0.216 74 A C 2.404 179.829 177.584 -0.264 0.000 1.186 74 A CA 0.912 52.748 52.037 -0.335 0.000 0.620 74 A CB -0.768 18.249 19.000 0.029 0.000 0.822 74 A HN 0.205 nan 8.150 nan 0.000 0.443 75 L N -0.714 120.300 121.223 -0.349 0.000 2.012 75 L HA -0.209 4.219 4.340 0.146 0.000 0.210 75 L C 2.655 179.410 176.870 -0.191 0.000 1.073 75 L CA 1.259 55.956 54.840 -0.238 0.000 0.748 75 L CB -0.540 41.226 42.059 -0.488 0.000 0.891 75 L HN 0.389 nan 8.230 nan 0.000 0.431 76 L N -1.021 119.961 121.223 -0.403 0.000 2.017 76 L HA -0.271 4.156 4.340 0.146 0.000 0.208 76 L C 2.552 179.368 176.870 -0.090 0.000 1.073 76 L CA 1.541 56.206 54.840 -0.292 0.000 0.745 76 L CB -0.709 41.123 42.059 -0.379 0.000 0.894 76 L HN 0.389 nan 8.230 nan 0.000 0.432 77 H N -1.068 117.854 119.070 -0.247 0.000 2.456 77 H HA -0.100 4.545 4.556 0.148 0.000 0.296 77 H C 1.327 176.563 175.328 -0.152 0.000 1.079 77 H CA 0.377 56.288 56.048 -0.229 0.000 1.322 77 H CB 0.359 29.884 29.762 -0.395 0.000 1.388 77 H HN 0.265 nan 8.280 nan 0.000 0.538 78 E N -0.115 120.084 120.200 -0.002 0.000 2.465 78 E HA 0.062 4.500 4.350 0.146 0.000 0.191 78 E C 1.449 177.865 176.600 -0.307 0.000 1.053 78 E CA 0.457 56.831 56.400 -0.043 0.000 0.869 78 E CB 0.711 30.503 29.700 0.154 0.000 0.977 78 E HN 0.670 nan 8.360 nan 0.000 0.483 79 G N 1.155 109.813 108.800 -0.236 0.000 2.179 79 G HA2 -0.313 3.735 3.960 0.146 0.000 0.260 79 G HA3 -0.313 3.735 3.960 0.146 0.000 0.260 79 G C 0.052 174.762 174.900 -0.317 0.000 0.977 79 G CA -0.001 44.927 45.100 -0.285 0.000 0.641 79 G HN 0.281 nan 8.290 nan 0.000 0.533 80 Y N 1.656 121.888 120.300 -0.113 0.000 2.851 80 Y HA 0.350 4.991 4.550 0.152 0.000 0.369 80 Y C 1.987 177.794 175.900 -0.155 0.000 1.226 80 Y CA 0.299 58.326 58.100 -0.122 0.000 1.949 80 Y CB -0.058 38.320 38.460 -0.136 0.000 2.059 80 Y HN 0.236 nan 8.280 nan 0.000 0.420 81 K N 0.137 120.511 120.400 -0.043 0.000 2.044 81 K HA -0.213 4.195 4.320 0.146 0.000 0.210 81 K C 1.167 177.732 176.600 -0.058 0.000 1.049 81 K CA 1.971 58.214 56.287 -0.073 0.000 0.927 81 K CB 0.063 32.521 32.500 -0.069 0.000 0.713 81 K HN 0.505 nan 8.250 nan 0.000 0.443 82 D N 0.840 121.223 120.400 -0.027 0.000 2.117 82 D HA -0.134 4.594 4.640 0.146 0.000 0.198 82 D C 2.034 178.306 176.300 -0.047 0.000 0.982 82 D CA 0.992 54.974 54.000 -0.029 0.000 0.828 82 D CB -0.238 40.555 40.800 -0.011 0.000 0.967 82 D HN 0.169 nan 8.370 nan 0.000 0.464 83 L N 0.798 121.998 121.223 -0.038 0.000 2.046 83 L HA -0.119 4.309 4.340 0.146 0.000 0.208 83 L C 2.613 179.409 176.870 -0.123 0.000 1.077 83 L CA 1.075 55.865 54.840 -0.083 0.000 0.747 83 L CB -0.502 41.498 42.059 -0.098 0.000 0.896 83 L HN -0.024 nan 8.230 nan 0.000 0.432 84 A N 0.236 122.965 122.820 -0.151 0.000 1.902 84 A HA -0.153 4.255 4.320 0.146 0.000 0.217 84 A C 2.564 180.197 177.584 0.082 0.000 1.181 84 A CA 1.659 53.579 52.037 -0.196 0.000 0.623 84 A CB -0.683 18.020 19.000 -0.495 0.000 0.818 84 A HN 0.391 nan 8.150 nan 0.000 0.443 85 A N -0.185 122.647 122.820 0.019 0.000 1.940 85 A HA -0.091 4.316 4.320 0.146 0.000 0.219 85 A C 2.131 179.736 177.584 0.035 0.000 1.176 85 A CA 1.549 53.619 52.037 0.054 0.000 0.631 85 A CB -0.620 18.368 19.000 -0.020 0.000 0.814 85 A HN 0.495 nan 8.150 nan 0.000 0.446 86 L N -0.914 120.255 121.223 -0.091 0.000 2.131 86 L HA -0.132 4.296 4.340 0.146 0.000 0.210 86 L C 2.210 178.962 176.870 -0.197 0.000 1.092 86 L CA 0.898 55.543 54.840 -0.324 0.000 0.759 86 L CB -0.370 41.331 42.059 -0.596 0.000 0.903 86 L HN 0.381 nan 8.230 nan 0.000 0.435 87 L N -1.809 119.432 121.223 0.030 0.000 2.446 87 L HA -0.082 4.346 4.340 0.146 0.000 0.219 87 L C 2.352 179.353 176.870 0.219 0.000 1.116 87 L CA 0.131 55.088 54.840 0.194 0.000 0.844 87 L CB -0.552 41.575 42.059 0.112 0.000 0.970 87 L HN 0.248 nan 8.230 nan 0.000 0.457 88 H N 0.785 119.912 119.070 0.096 0.000 2.390 88 H HA -0.268 4.373 4.556 0.141 0.000 0.298 88 H C 1.858 177.172 175.328 -0.023 0.000 1.106 88 H CA 2.155 58.175 56.048 -0.046 0.000 1.297 88 H CB 0.073 29.857 29.762 0.037 0.000 1.375 88 H HN 0.237 nan 8.280 nan 0.000 0.509 89 D N -1.016 119.426 120.400 0.069 0.000 2.149 89 D HA -0.094 4.634 4.640 0.146 0.000 0.198 89 D C 2.209 178.491 176.300 -0.030 0.000 0.990 89 D CA 1.519 55.535 54.000 0.027 0.000 0.839 89 D CB -0.603 40.258 40.800 0.100 0.000 0.948 89 D HN 0.556 nan 8.370 nan 0.000 0.460 90 G N -0.683 108.136 108.800 0.032 0.000 2.985 90 G HA2 0.088 4.136 3.960 0.146 0.000 0.209 90 G HA3 0.088 4.136 3.960 0.146 0.000 0.209 90 G C 0.593 175.358 174.900 -0.224 0.000 1.165 90 G CA -0.341 44.709 45.100 -0.084 0.000 0.776 90 G HN 0.234 nan 8.290 nan 0.000 0.541 91 I N 2.179 122.670 120.570 -0.131 0.000 2.587 91 I HA 0.100 4.358 4.170 0.146 0.000 0.284 91 I C -1.508 174.484 176.117 -0.208 0.000 1.134 91 I CA -1.448 59.751 61.300 -0.169 0.000 1.410 91 I CB 0.792 38.586 38.000 -0.344 0.000 1.392 91 I HN -0.004 nan 8.210 nan 0.000 0.545 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.011 63.100 -0.149 0.000 0.800 92 P CB 0.000 31.620 31.700 -0.134 0.000 0.726