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 3i3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 L N 0.146 121.262 121.223 -0.178 0.000 2.191 2 L HA 0.024 4.364 4.340 0.000 0.000 0.212 2 L C 2.096 178.833 176.870 -0.221 0.000 1.103 2 L CA 1.461 56.179 54.840 -0.203 0.000 0.769 2 L CB -0.746 41.132 42.059 -0.302 0.000 0.908 2 L HN 0.641 nan 8.230 nan 0.000 0.438 3 F N 0.409 120.357 119.950 -0.004 0.000 2.084 3 F HA -0.202 4.326 4.527 0.001 0.000 0.296 3 F C 2.508 178.301 175.800 -0.011 0.000 1.111 3 F CA 0.987 58.978 58.000 -0.015 0.000 1.224 3 F CB -0.215 38.761 39.000 -0.040 0.000 0.991 3 F HN -0.020 nan 8.300 nan 0.000 0.471 4 E N 0.427 120.693 120.200 0.110 0.000 2.051 4 E HA -0.209 4.141 4.350 0.000 0.000 0.192 4 E C 1.966 178.626 176.600 0.101 0.000 0.991 4 E CA 1.015 57.470 56.400 0.091 0.000 0.799 4 E CB -0.578 28.911 29.700 -0.352 0.000 0.748 4 E HN 0.241 nan 8.360 nan 0.000 0.449 5 L N 0.287 121.559 121.223 0.081 0.000 2.042 5 L HA -0.051 4.289 4.340 0.000 0.000 0.210 5 L C 2.048 178.934 176.870 0.026 0.000 1.076 5 L CA 2.367 57.252 54.840 0.074 0.000 0.749 5 L CB -0.942 41.194 42.059 0.129 0.000 0.893 5 L HN 0.171 nan 8.230 nan 0.000 0.432 6 G N -0.904 107.923 108.800 0.044 0.000 2.402 6 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 6 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 6 G C 1.708 176.637 174.900 0.048 0.000 1.162 6 G CA 0.758 45.884 45.100 0.044 0.000 0.777 6 G HN 0.451 nan 8.290 nan 0.000 0.539 7 K N -0.254 120.196 120.400 0.083 0.000 2.057 7 K HA 0.014 4.334 4.320 0.000 0.000 0.207 7 K C 2.610 179.234 176.600 0.041 0.000 1.049 7 K CA 1.151 57.484 56.287 0.076 0.000 0.931 7 K CB -0.226 32.366 32.500 0.154 0.000 0.714 7 K HN 0.284 nan 8.250 nan 0.000 0.440 8 M N 0.426 120.050 119.600 0.041 0.000 2.117 8 M HA -0.173 4.307 4.480 0.000 0.000 0.262 8 M C 2.134 178.398 176.300 -0.059 0.000 1.065 8 M CA 1.554 56.827 55.300 -0.044 0.000 1.114 8 M CB -0.285 32.227 32.600 -0.146 0.000 1.361 8 M HN 0.184 nan 8.290 nan 0.000 0.408 9 I N 0.051 120.582 120.570 -0.064 0.000 2.226 9 I HA -0.276 3.894 4.170 0.000 0.000 0.245 9 I C 2.419 178.516 176.117 -0.033 0.000 1.100 9 I CA 0.863 62.114 61.300 -0.081 0.000 1.374 9 I CB -0.352 37.594 38.000 -0.091 0.000 1.057 9 I HN 0.281 nan 8.210 nan 0.000 0.413 10 L N 0.637 121.845 121.223 -0.026 0.000 2.056 10 L HA -0.221 4.120 4.340 0.000 0.000 0.207 10 L C 2.431 179.246 176.870 -0.092 0.000 1.078 10 L CA 1.819 56.639 54.840 -0.035 0.000 0.749 10 L CB -0.622 41.415 42.059 -0.035 0.000 0.901 10 L HN 0.201 nan 8.230 nan 0.000 0.433 11 Q N -0.750 118.944 119.800 -0.177 0.000 2.084 11 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 11 Q C 2.102 178.036 176.000 -0.110 0.000 0.978 11 Q CA 1.711 57.288 55.803 -0.376 0.000 0.844 11 Q CB -0.087 28.136 28.738 -0.858 0.000 0.898 11 Q HN 0.553 nan 8.270 nan 0.000 0.426 12 E N 0.260 120.467 120.200 0.012 0.000 2.051 12 E HA -0.060 4.291 4.350 0.000 0.000 0.189 12 E C 1.300 177.937 176.600 0.061 0.000 0.979 12 E CA 1.268 57.735 56.400 0.111 0.000 0.803 12 E CB -0.132 29.607 29.700 0.064 0.000 0.761 12 E HN 0.409 nan 8.360 nan 0.000 0.451 16 K N 1.180 121.574 120.400 -0.010 0.000 2.098 16 K HA 0.351 4.671 4.320 0.000 0.000 0.258 16 K C -0.354 176.245 176.600 -0.003 0.000 0.973 16 K CA -0.845 55.420 56.287 -0.036 0.000 0.898 16 K CB 1.219 33.668 32.500 -0.085 0.000 1.057 16 K HN 0.077 nan 8.250 nan 0.000 0.447 17 N N 2.943 121.629 118.700 -0.023 0.000 2.438 17 N HA 0.010 4.750 4.740 0.000 0.000 0.267 17 N C -1.991 173.537 175.510 0.030 0.000 1.222 17 N CA -1.347 51.706 53.050 0.005 0.000 0.930 17 N CB 0.942 39.428 38.487 -0.002 0.000 1.083 17 N HN 0.253 nan 8.380 nan 0.000 0.476 18 P HA -0.061 nan 4.420 nan 0.000 0.216 18 P C 0.839 178.223 177.300 0.140 0.000 1.153 18 P CA 1.230 64.430 63.100 0.167 0.000 0.848 18 P CB 0.159 31.933 31.700 0.123 0.000 0.787 19 A N -0.028 122.847 122.820 0.091 0.000 1.930 19 A HA -0.184 4.136 4.320 0.000 0.000 0.217 19 A C 2.307 179.942 177.584 0.084 0.000 1.175 19 A CA 1.739 53.831 52.037 0.091 0.000 0.627 19 A CB -1.122 17.925 19.000 0.078 0.000 0.815 19 A HN 0.135 nan 8.150 nan 0.000 0.443 20 K N -0.473 119.960 120.400 0.055 0.000 2.062 20 K HA -0.058 4.263 4.320 0.000 0.000 0.205 20 K C 2.095 178.685 176.600 -0.016 0.000 1.051 20 K CA 1.546 57.867 56.287 0.057 0.000 0.941 20 K CB -0.148 32.375 32.500 0.039 0.000 0.719 20 K HN 0.383 nan 8.250 nan 0.000 0.440 21 S N -0.534 115.082 115.700 -0.138 0.000 2.395 21 S HA -0.032 4.438 4.470 0.000 0.000 0.225 21 S C 0.747 175.071 174.600 -0.460 0.000 1.027 21 S CA 0.792 58.752 58.200 -0.399 0.000 0.965 21 S CB -0.021 62.643 63.200 -0.894 0.000 0.812 21 S HN 0.381 nan 8.310 nan 0.000 0.482 22 Y N -0.353 120.005 120.300 0.096 0.000 2.563 22 Y HA 0.379 4.929 4.550 0.000 0.000 0.250 22 Y C 2.069 178.016 175.900 0.078 0.000 1.126 22 Y CA -0.532 57.615 58.100 0.078 0.000 1.231 22 Y CB -0.551 37.903 38.460 -0.010 0.000 1.288 22 Y HN 0.213 nan 8.280 nan 0.000 0.537 23 G N 0.643 109.546 108.800 0.172 0.000 2.448 23 G HA2 0.048 4.008 3.960 0.000 0.000 0.219 23 G HA3 0.048 4.008 3.960 0.000 0.000 0.219 23 G C 0.982 175.966 174.900 0.139 0.000 1.127 23 G CA 0.945 46.131 45.100 0.144 0.000 0.766 23 G HN 0.339 nan 8.290 nan 0.000 0.552 24 A N -1.201 121.689 122.820 0.117 0.000 3.045 24 A HA 0.525 4.845 4.320 0.000 0.000 0.244 24 A C -0.896 176.733 177.584 0.075 0.000 0.917 24 A CA -0.605 51.495 52.037 0.105 0.000 1.075 24 A CB -0.038 19.053 19.000 0.151 0.000 1.202 24 A HN 0.202 nan 8.150 nan 0.000 0.486 25 Y N 1.060 121.357 120.300 -0.005 0.000 2.313 25 Y HA 0.464 5.015 4.550 0.001 0.000 0.332 25 Y C 1.097 176.979 175.900 -0.030 0.000 1.071 25 Y CA 0.915 59.000 58.100 -0.026 0.000 1.169 25 Y CB 0.719 39.194 38.460 0.025 0.000 1.192 25 Y HN 1.081 nan 8.280 nan 0.000 0.487 26 G N 3.263 111.867 108.800 -0.326 0.000 2.574 26 G HA2 -0.336 3.625 3.960 0.000 0.000 0.282 26 G HA3 -0.336 3.625 3.960 0.000 0.000 0.282 26 G C 0.673 175.478 174.900 -0.158 0.000 1.257 26 G CA 0.055 44.916 45.100 -0.398 0.000 0.956 26 G HN 0.865 nan 8.290 nan 0.000 0.560 27 c N -0.043 118.458 118.600 -0.166 0.000 2.799 27 c HA 0.324 4.894 4.570 0.000 0.000 0.267 27 c C 2.067 176.184 174.090 0.044 0.000 1.257 27 c CA 0.954 57.268 56.329 -0.025 0.000 1.702 27 c CB -1.363 41.123 42.510 -0.041 0.000 1.934 27 c HN 0.624 nan 8.230 nan 0.000 0.594 28 N N -1.697 117.043 118.700 0.066 0.000 2.166 28 N HA 0.112 4.853 4.740 0.000 0.000 0.222 28 N C -0.317 175.248 175.510 0.093 0.000 1.282 28 N CA -0.002 53.101 53.050 0.087 0.000 0.890 28 N CB 0.262 38.830 38.487 0.134 0.000 1.114 28 N HN 0.239 nan 8.380 nan 0.000 0.494 29 c N 1.991 120.671 118.600 0.134 0.000 2.394 29 c HA 0.816 5.387 4.570 0.000 0.000 0.362 29 c C 1.292 175.466 174.090 0.140 0.000 1.268 29 c CA 0.046 56.461 56.329 0.144 0.000 1.828 29 c CB -0.543 42.108 42.510 0.235 0.000 2.442 29 c HN 0.691 nan 8.230 nan 0.000 0.549 30 G N 2.430 111.298 108.800 0.112 0.000 2.341 30 G HA2 0.093 4.054 3.960 0.000 0.000 0.196 30 G HA3 0.093 4.054 3.960 0.000 0.000 0.196 30 G C -0.383 174.566 174.900 0.082 0.000 1.231 30 G CA -0.205 44.958 45.100 0.105 0.000 1.155 30 G HN 1.660 nan 8.290 nan 0.000 0.529 31 V N 0.093 120.050 119.914 0.071 0.000 2.843 31 V HA 0.631 4.752 4.120 0.000 0.000 0.305 31 V C 1.347 177.466 176.094 0.042 0.000 1.065 31 V CA -0.270 62.062 62.300 0.054 0.000 1.116 31 V CB 0.521 32.372 31.823 0.046 0.000 0.968 31 V HN 0.900 nan 8.190 nan 0.000 0.487 32 L N 4.003 125.246 121.223 0.033 0.000 2.461 32 L HA 0.580 4.920 4.340 0.000 0.000 0.259 32 L C 1.209 178.088 176.870 0.015 0.000 1.248 32 L CA 1.372 56.229 54.840 0.028 0.000 0.823 32 L CB -0.246 41.826 42.059 0.021 0.000 1.111 32 L HN 1.453 nan 8.230 nan 0.000 0.516 33 G N 0.561 109.361 108.800 0.001 0.000 2.755 33 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 33 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 33 G C -0.725 174.162 174.900 -0.020 0.000 1.427 33 G CA -0.708 44.383 45.100 -0.015 0.000 0.873 33 G HN 0.600 nan 8.290 nan 0.000 0.580 34 R N -0.010 120.460 120.500 -0.051 0.000 2.691 34 R HA 0.814 5.155 4.340 0.000 0.000 0.259 34 R C 0.679 177.002 176.300 0.038 0.000 1.048 34 R CA -0.051 56.020 56.100 -0.048 0.000 1.086 34 R CB 1.750 31.891 30.300 -0.264 0.000 1.166 34 R HN 1.337 nan 8.270 nan 0.000 0.526 35 G N 0.095 108.975 108.800 0.134 0.000 2.649 35 G HA2 0.217 4.177 3.960 0.000 0.000 0.290 35 G HA3 0.217 4.177 3.960 0.000 0.000 0.290 35 G C -1.640 173.371 174.900 0.186 0.000 1.426 35 G CA -0.834 44.346 45.100 0.133 0.000 0.794 35 G HN 0.419 nan 8.290 nan 0.000 0.483 36 K N 0.751 121.209 120.400 0.097 0.000 2.451 36 K HA 0.257 4.577 4.320 0.000 0.000 0.280 36 K C -2.174 174.386 176.600 -0.068 0.000 1.020 36 K CA -0.681 55.610 56.287 0.007 0.000 1.008 36 K CB 0.499 32.992 32.500 -0.012 0.000 0.917 36 K HN 0.059 nan 8.250 nan 0.000 0.478 37 P HA 0.075 nan 4.420 nan 0.000 0.275 37 P C -0.239 176.924 177.300 -0.228 0.000 1.228 37 P CA -0.369 62.622 63.100 -0.182 0.000 0.786 37 P CB 0.813 32.377 31.700 -0.228 0.000 0.927 38 K N 1.312 121.506 120.400 -0.343 0.000 2.262 38 K HA 0.073 4.394 4.320 0.000 0.000 0.200 38 K C 0.498 176.872 176.600 -0.377 0.000 1.049 38 K CA 1.177 57.155 56.287 -0.514 0.000 0.979 38 K CB -0.257 31.547 32.500 -1.160 0.000 0.773 38 K HN 0.679 nan 8.250 nan 0.000 0.474 39 D N -3.023 117.231 120.400 -0.243 0.000 2.879 39 D HA 0.160 4.801 4.640 0.000 0.000 0.346 39 D C 0.479 176.752 176.300 -0.044 0.000 1.390 39 D CA -0.036 53.911 54.000 -0.089 0.000 0.838 39 D CB 0.035 40.841 40.800 0.010 0.000 1.416 39 D HN -0.172 nan 8.370 nan 0.000 0.493 40 A N -0.181 122.637 122.820 -0.002 0.000 1.902 40 A HA -0.062 4.258 4.320 0.000 0.000 0.217 40 A C 1.974 179.552 177.584 -0.010 0.000 1.181 40 A CA 2.689 54.720 52.037 -0.011 0.000 0.623 40 A CB -1.336 17.667 19.000 0.006 0.000 0.818 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.154 114.408 114.554 0.014 0.000 2.684 41 T HA -0.177 4.173 4.350 0.000 0.000 0.267 41 T C 1.738 176.415 174.700 -0.038 0.000 1.036 41 T CA 1.831 63.907 62.100 -0.040 0.000 1.148 41 T CB -0.426 68.356 68.868 -0.143 0.000 0.863 41 T HN 0.592 nan 8.240 nan 0.000 0.436 42 D N 0.540 120.970 120.400 0.051 0.000 2.144 42 D HA -0.068 4.572 4.640 0.000 0.000 0.199 42 D C 2.251 178.564 176.300 0.022 0.000 0.984 42 D CA 0.877 54.918 54.000 0.068 0.000 0.834 42 D CB -0.178 40.624 40.800 0.004 0.000 0.955 42 D HN 0.258 nan 8.370 nan 0.000 0.465 43 R N -0.620 119.863 120.500 -0.030 0.000 2.148 43 R HA -0.054 4.286 4.340 0.000 0.000 0.227 43 R C 2.150 178.460 176.300 0.017 0.000 1.103 43 R CA 1.017 57.090 56.100 -0.045 0.000 0.983 43 R CB -0.367 29.865 30.300 -0.113 0.000 0.874 43 R HN 0.239 nan 8.270 nan 0.000 0.451 44 c N -0.397 118.191 118.600 -0.019 0.000 2.413 44 c HA -0.153 4.418 4.570 0.000 0.000 0.276 44 c C 2.800 176.879 174.090 -0.018 0.000 1.248 44 c CA 0.568 56.871 56.329 -0.043 0.000 1.742 44 c CB -0.934 41.506 42.510 -0.118 0.000 2.017 44 c HN 0.673 nan 8.230 nan 0.000 0.481 45 c N -1.076 117.518 118.600 -0.010 0.000 2.435 45 c HA -0.099 4.472 4.570 0.000 0.000 0.279 45 c C 2.489 176.635 174.090 0.092 0.000 1.321 45 c CA 0.784 57.124 56.329 0.017 0.000 1.752 45 c CB -1.631 40.898 42.510 0.032 0.000 1.959 45 c HN 0.725 nan 8.230 nan 0.000 0.500 46 Y N 1.446 121.726 120.300 -0.033 0.000 2.145 46 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 46 Y C 2.423 178.298 175.900 -0.040 0.000 1.145 46 Y CA 1.890 59.969 58.100 -0.035 0.000 1.148 46 Y CB -0.303 38.135 38.460 -0.036 0.000 0.981 46 Y HN 0.083 nan 8.280 nan 0.000 0.507 47 V N 0.533 120.610 119.914 0.272 0.000 2.343 47 V HA -0.360 3.760 4.120 0.000 0.000 0.247 47 V C 2.440 178.546 176.094 0.019 0.000 1.051 47 V CA 2.397 64.782 62.300 0.141 0.000 1.036 47 V CB -0.985 30.898 31.823 0.099 0.000 0.654 47 V HN 0.620 nan 8.190 nan 0.000 0.451 48 H N 0.482 119.471 119.070 -0.136 0.000 2.353 48 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 48 H C 2.391 177.445 175.328 -0.456 0.000 1.090 48 H CA 1.923 57.793 56.048 -0.296 0.000 1.327 48 H CB 0.224 29.789 29.762 -0.329 0.000 1.383 48 H HN 0.382 nan 8.280 nan 0.000 0.508 49 K N -0.284 119.904 120.400 -0.353 0.000 2.155 49 K HA -0.075 4.245 4.320 0.000 0.000 0.203 49 K C 2.527 178.970 176.600 -0.262 0.000 1.052 49 K CA 1.027 57.075 56.287 -0.398 0.000 0.948 49 K CB 0.073 32.427 32.500 -0.244 0.000 0.728 49 K HN 0.277 nan 8.250 nan 0.000 0.448 50 c N 0.176 118.634 118.600 -0.237 0.000 2.446 50 c HA -0.141 4.430 4.570 0.000 0.000 0.277 50 c C 2.932 176.972 174.090 -0.082 0.000 1.275 50 c CA 0.229 56.463 56.329 -0.158 0.000 1.727 50 c CB -0.768 41.665 42.510 -0.127 0.000 2.010 50 c HN 0.667 nan 8.230 nan 0.000 0.486 51 c N 0.036 118.584 118.600 -0.088 0.000 2.413 51 c HA -0.158 4.413 4.570 0.000 0.000 0.277 51 c C 2.582 176.710 174.090 0.063 0.000 1.265 51 c CA 0.992 57.307 56.329 -0.024 0.000 1.752 51 c CB -1.564 40.924 42.510 -0.036 0.000 1.998 51 c HN 0.666 nan 8.230 nan 0.000 0.489 52 Y N 1.551 121.738 120.300 -0.187 0.000 2.403 52 Y HA 0.041 4.592 4.550 0.001 0.000 0.291 52 Y C 1.798 177.629 175.900 -0.115 0.000 1.143 52 Y CA 0.568 58.563 58.100 -0.174 0.000 1.257 52 Y CB -0.929 37.400 38.460 -0.218 0.000 0.984 52 Y HN 0.504 nan 8.280 nan 0.000 0.550 58 L N 2.886 124.088 121.223 -0.036 0.000 2.410 58 L HA 0.322 4.663 4.340 0.000 0.000 0.273 58 L C -0.512 176.327 176.870 -0.052 0.000 1.152 58 L CA 0.115 54.918 54.840 -0.061 0.000 0.855 58 L CB 1.244 43.233 42.059 -0.115 0.000 1.129 58 L HN 0.104 nan 8.230 nan 0.000 0.463 59 T N 1.725 116.253 114.554 -0.044 0.000 2.879 59 T HA 0.527 4.877 4.350 0.000 0.000 0.290 59 T C 0.686 175.366 174.700 -0.033 0.000 0.993 59 T CA 0.228 62.307 62.100 -0.035 0.000 0.975 59 T CB 1.694 70.547 68.868 -0.025 0.000 0.981 59 T HN 0.946 nan 8.240 nan 0.000 0.439 60 G N 1.573 110.354 108.800 -0.031 0.000 2.194 60 G HA2 -0.245 3.716 3.960 0.000 0.000 0.236 60 G HA3 -0.245 3.716 3.960 0.000 0.000 0.236 60 G C 0.442 175.326 174.900 -0.026 0.000 0.987 60 G CA 0.100 45.185 45.100 -0.024 0.000 0.635 60 G HN 1.295 nan 8.290 nan 0.000 0.520 68 P HA -0.057 nan 4.420 nan 0.000 0.222 68 P C 1.030 178.246 177.300 -0.139 0.000 1.147 68 P CA 0.764 63.647 63.100 -0.361 0.000 0.790 68 P CB 0.486 31.626 31.700 -0.933 0.000 0.780 69 K N -0.090 120.258 120.400 -0.086 0.000 2.128 69 K HA 0.078 4.398 4.320 0.000 0.000 0.202 69 K C 1.835 178.403 176.600 -0.054 0.000 1.050 69 K CA 1.092 57.353 56.287 -0.042 0.000 0.966 69 K CB -0.169 32.313 32.500 -0.031 0.000 0.759 69 K HN 0.179 nan 8.250 nan 0.000 0.454 70 K N 0.501 120.883 120.400 -0.029 0.000 2.276 70 K HA 0.047 4.368 4.320 0.000 0.000 0.198 70 K C -0.191 176.432 176.600 0.039 0.000 1.052 70 K CA 0.162 56.451 56.287 0.003 0.000 0.984 70 K CB 0.344 32.850 32.500 0.011 0.000 0.836 70 K HN -0.002 nan 8.250 nan 0.000 0.490 71 D N 2.123 122.545 120.400 0.036 0.000 2.348 71 D HA 0.055 4.696 4.640 0.000 0.000 0.253 71 D C 0.045 176.400 176.300 0.092 0.000 1.161 71 D CA 0.150 54.189 54.000 0.066 0.000 0.876 71 D CB 0.728 41.566 40.800 0.064 0.000 1.160 71 D HN -0.102 nan 8.370 nan 0.000 0.459 72 R N 2.038 122.583 120.500 0.074 0.000 2.615 72 R HA 0.414 4.755 4.340 0.000 0.000 0.270 72 R C -0.103 176.249 176.300 0.087 0.000 1.081 72 R CA -0.371 55.737 56.100 0.013 0.000 1.154 72 R CB 0.089 30.401 30.300 0.020 0.000 1.063 72 R HN 0.540 nan 8.270 nan 0.000 0.519 73 Y N -3.665 116.704 120.300 0.114 0.000 2.670 73 Y HA 0.527 5.077 4.550 -0.001 0.000 0.334 73 Y C -0.957 175.029 175.900 0.143 0.000 1.185 73 Y CA -1.254 56.910 58.100 0.107 0.000 1.053 73 Y CB 0.917 39.436 38.460 0.098 0.000 1.298 73 Y HN 0.348 nan 8.280 nan 0.000 0.459 74 S N 1.577 117.523 115.700 0.411 0.000 2.508 74 S HA 0.667 5.138 4.470 0.000 0.000 0.284 74 S C -1.413 173.460 174.600 0.455 0.000 1.192 74 S CA -0.614 57.762 58.200 0.294 0.000 1.070 74 S CB 0.371 63.668 63.200 0.162 0.000 1.004 74 S HN 0.771 nan 8.310 nan 0.000 0.493 75 Y N -0.294 120.137 120.300 0.218 0.000 2.638 75 Y HA 0.788 5.338 4.550 0.001 0.000 0.335 75 Y C -0.726 175.270 175.900 0.159 0.000 1.155 75 Y CA -1.144 57.080 58.100 0.207 0.000 1.046 75 Y CB 0.686 39.319 38.460 0.288 0.000 1.303 75 Y HN 0.622 nan 8.280 nan 0.000 0.460 76 S N 1.157 116.985 115.700 0.213 0.000 2.661 76 S HA 0.497 4.968 4.470 0.000 0.000 0.285 76 S C -1.966 172.852 174.600 0.365 0.000 1.138 76 S CA -0.753 57.496 58.200 0.081 0.000 0.855 76 S CB 2.077 65.326 63.200 0.082 0.000 1.136 76 S HN 1.134 nan 8.310 nan 0.000 0.484 77 W N 1.822 123.153 121.300 0.051 0.000 2.329 77 W HA 0.540 5.199 4.660 -0.001 0.000 0.312 77 W C -1.402 175.151 176.519 0.056 0.000 1.054 77 W CA -0.650 56.756 57.345 0.102 0.000 1.245 77 W CB 1.039 30.545 29.460 0.077 0.000 1.255 77 W HN 0.703 nan 8.180 nan 0.000 0.436 78 K N 5.010 125.350 120.400 -0.100 0.000 2.471 78 K HA 0.081 4.401 4.320 0.000 0.000 0.252 78 K C -0.481 175.933 176.600 -0.309 0.000 0.938 78 K CA -0.765 55.437 56.287 -0.143 0.000 0.796 78 K CB 1.824 34.296 32.500 -0.046 0.000 1.161 78 K HN 0.523 nan 8.250 nan 0.000 0.425 79 D N 3.278 123.510 120.400 -0.280 0.000 2.686 79 D HA -0.195 4.445 4.640 0.000 0.000 0.235 79 D C -0.859 175.157 176.300 -0.474 0.000 1.160 79 D CA 1.054 54.886 54.000 -0.279 0.000 0.645 79 D CB -0.830 39.865 40.800 -0.175 0.000 1.039 79 D HN 0.739 nan 8.370 nan 0.000 0.423 80 K N -0.791 119.090 120.400 -0.865 0.000 3.078 80 K HA -0.220 4.100 4.320 0.000 0.000 0.261 80 K C -0.536 175.300 176.600 -1.272 0.000 0.947 80 K CA 1.391 56.831 56.287 -1.411 0.000 0.702 80 K CB -1.784 30.410 32.500 -0.511 0.000 1.318 80 K HN 0.431 nan 8.250 nan 0.000 0.473 81 T N 0.356 114.252 114.554 -1.096 0.000 2.912 81 T HA 0.490 4.840 4.350 0.000 0.000 0.299 81 T C 0.181 174.811 174.700 -0.117 0.000 1.052 81 T CA -0.790 61.046 62.100 -0.440 0.000 0.996 81 T CB 1.722 70.455 68.868 -0.225 0.000 1.070 81 T HN 0.124 nan 8.240 nan 0.000 0.465 82 I N 2.533 123.209 120.570 0.178 0.000 2.416 82 I HA 0.319 4.489 4.170 0.000 0.000 0.288 82 I C -0.419 175.815 176.117 0.195 0.000 1.051 82 I CA -0.403 61.104 61.300 0.345 0.000 1.375 82 I CB 0.858 38.979 38.000 0.202 0.000 1.407 82 I HN 0.230 nan 8.210 nan 0.000 0.516 83 V N 6.629 126.709 119.914 0.278 0.000 2.376 83 V HA 0.203 4.323 4.120 0.000 0.000 0.287 83 V C -0.051 176.182 176.094 0.233 0.000 1.015 83 V CA -0.664 61.744 62.300 0.180 0.000 0.834 83 V CB 1.341 33.246 31.823 0.137 0.000 1.001 83 V HN 0.830 nan 8.190 nan 0.000 0.428 84 c N 4.361 123.050 118.600 0.148 0.000 2.644 84 c HA 0.578 5.148 4.570 0.000 0.000 0.417 84 c C 1.415 175.585 174.090 0.134 0.000 1.304 84 c CA 0.081 56.499 56.329 0.149 0.000 2.035 84 c CB 0.157 42.679 42.510 0.020 0.000 2.673 84 c HN 1.035 nan 8.230 nan 0.000 0.602 85 G N 1.566 110.463 108.800 0.162 0.000 2.535 85 G HA2 0.351 4.312 3.960 0.000 0.000 0.303 85 G HA3 0.351 4.312 3.960 0.000 0.000 0.303 85 G C 0.552 175.497 174.900 0.075 0.000 1.237 85 G CA -0.045 45.124 45.100 0.115 0.000 0.986 85 G HN 0.758 nan 8.290 nan 0.000 0.494 86 E N -0.177 120.058 120.200 0.059 0.000 2.058 86 E HA -0.140 4.210 4.350 0.000 0.000 0.194 86 E C 1.619 178.241 176.600 0.036 0.000 0.997 86 E CA 1.242 57.666 56.400 0.038 0.000 0.801 86 E CB -0.082 29.636 29.700 0.030 0.000 0.746 86 E HN 0.581 nan 8.360 nan 0.000 0.450 87 N N -0.121 118.612 118.700 0.055 0.000 1.170 87 N HA -0.271 4.470 4.740 0.000 0.000 0.121 87 N C -0.065 175.466 175.510 0.035 0.000 0.786 87 N CA 1.944 55.030 53.050 0.060 0.000 0.876 87 N CB -1.448 37.081 38.487 0.070 0.000 1.094 87 N HN 0.414 nan 8.380 nan 0.000 0.586 91 c N 0.327 118.910 118.600 -0.030 0.000 2.446 91 c HA 0.022 4.593 4.570 0.000 0.000 0.277 91 c C 2.326 176.378 174.090 -0.064 0.000 1.275 91 c CA 0.830 57.133 56.329 -0.045 0.000 1.727 91 c CB -1.253 41.235 42.510 -0.038 0.000 2.010 91 c HN 0.246 nan 8.230 nan 0.000 0.486 92 L N 0.751 121.947 121.223 -0.044 0.000 2.141 92 L HA -0.089 4.251 4.340 0.000 0.000 0.209 92 L C 2.600 179.368 176.870 -0.170 0.000 1.094 92 L CA 1.525 56.327 54.840 -0.063 0.000 0.763 92 L CB -0.655 41.427 42.059 0.038 0.000 0.908 92 L HN 0.285 nan 8.230 nan 0.000 0.437 93 K N 0.864 121.199 120.400 -0.108 0.000 2.057 93 K HA -0.170 4.150 4.320 0.000 0.000 0.206 93 K C 1.868 178.383 176.600 -0.141 0.000 1.050 93 K CA 1.469 57.683 56.287 -0.122 0.000 0.935 93 K CB -0.062 32.405 32.500 -0.056 0.000 0.715 93 K HN 0.249 nan 8.250 nan 0.000 0.439 94 E N 0.009 120.149 120.200 -0.100 0.000 2.085 94 E HA -0.204 4.146 4.350 0.000 0.000 0.194 94 E C 1.876 178.419 176.600 -0.095 0.000 0.994 94 E CA 1.272 57.626 56.400 -0.076 0.000 0.801 94 E CB -0.246 29.423 29.700 -0.052 0.000 0.743 94 E HN 0.190 nan 8.360 nan 0.000 0.453 95 L N 1.043 122.177 121.223 -0.148 0.000 1.989 95 L HA -0.202 4.138 4.340 0.000 0.000 0.211 95 L C 2.449 179.166 176.870 -0.254 0.000 1.071 95 L CA 1.833 56.578 54.840 -0.160 0.000 0.749 95 L CB -0.920 41.027 42.059 -0.187 0.000 0.890 95 L HN 0.276 nan 8.230 nan 0.000 0.431 96 c N 0.020 118.238 118.600 -0.638 0.000 2.413 96 c HA -0.139 4.432 4.570 0.000 0.000 0.276 96 c C 2.697 176.629 174.090 -0.263 0.000 1.248 96 c CA 1.121 56.971 56.329 -0.798 0.000 1.742 96 c CB -0.988 40.994 42.510 -0.881 0.000 2.017 96 c HN 0.632 nan 8.230 nan 0.000 0.481 97 E N -0.366 119.737 120.200 -0.161 0.000 2.152 97 E HA -0.123 4.228 4.350 0.000 0.000 0.192 97 E C 2.257 178.854 176.600 -0.006 0.000 0.983 97 E CA 1.286 57.646 56.400 -0.066 0.000 0.818 97 E CB -0.550 29.123 29.700 -0.046 0.000 0.758 97 E HN 0.763 nan 8.360 nan 0.000 0.467 98 c N 1.393 120.018 118.600 0.042 0.000 2.446 98 c HA -0.100 4.470 4.570 0.000 0.000 0.277 98 c C 2.240 176.467 174.090 0.228 0.000 1.275 98 c CA 0.525 56.938 56.329 0.140 0.000 1.727 98 c CB -0.656 41.992 42.510 0.230 0.000 2.010 98 c HN 0.383 nan 8.230 nan 0.000 0.486 99 D N 0.675 121.213 120.400 0.230 0.000 2.117 99 D HA -0.127 4.513 4.640 0.000 0.000 0.198 99 D C 2.138 178.433 176.300 -0.009 0.000 0.982 99 D CA 1.089 55.200 54.000 0.185 0.000 0.828 99 D CB -0.493 40.459 40.800 0.255 0.000 0.967 99 D HN 0.558 nan 8.370 nan 0.000 0.464 100 K N 0.886 121.267 120.400 -0.031 0.000 2.057 100 K HA -0.106 4.215 4.320 0.000 0.000 0.207 100 K C 1.987 178.558 176.600 -0.049 0.000 1.049 100 K CA 1.421 57.670 56.287 -0.063 0.000 0.931 100 K CB -0.066 32.400 32.500 -0.056 0.000 0.714 100 K HN 0.017 nan 8.250 nan 0.000 0.440 101 A N 0.832 123.635 122.820 -0.028 0.000 1.933 101 A HA -0.107 4.213 4.320 0.000 0.000 0.218 101 A C 2.236 179.774 177.584 -0.077 0.000 1.175 101 A CA 1.566 53.584 52.037 -0.033 0.000 0.628 101 A CB -0.671 18.325 19.000 -0.006 0.000 0.814 101 A HN 0.261 nan 8.150 nan 0.000 0.444 102 V N -0.439 119.398 119.914 -0.128 0.000 2.548 102 V HA -0.067 4.054 4.120 0.000 0.000 0.249 102 V C 2.731 178.666 176.094 -0.265 0.000 1.055 102 V CA 1.912 64.062 62.300 -0.249 0.000 1.065 102 V CB -0.545 30.944 31.823 -0.557 0.000 0.681 102 V HN 0.587 nan 8.190 nan 0.000 0.462 103 A N 0.009 122.697 122.820 -0.221 0.000 1.902 103 A HA -0.153 4.167 4.320 0.000 0.000 0.217 103 A C 2.121 179.628 177.584 -0.128 0.000 1.181 103 A CA 2.088 54.010 52.037 -0.192 0.000 0.623 103 A CB -0.568 18.358 19.000 -0.123 0.000 0.818 103 A HN 0.557 nan 8.150 nan 0.000 0.443 104 I N -0.924 119.599 120.570 -0.077 0.000 2.179 104 I HA -0.310 3.861 4.170 0.000 0.000 0.242 104 I C 2.710 178.789 176.117 -0.063 0.000 1.088 104 I CA 1.361 62.636 61.300 -0.042 0.000 1.357 104 I CB -0.395 37.590 38.000 -0.025 0.000 1.051 104 I HN 0.560 nan 8.210 nan 0.000 0.409 105 c N 1.165 119.712 118.600 -0.087 0.000 2.425 105 c HA -0.126 4.444 4.570 0.000 0.000 0.277 105 c C 2.745 176.771 174.090 -0.106 0.000 1.280 105 c CA 0.740 57.020 56.329 -0.083 0.000 1.744 105 c CB -1.021 41.436 42.510 -0.088 0.000 1.989 105 c HN 0.393 nan 8.230 nan 0.000 0.491 106 L N 0.645 121.755 121.223 -0.187 0.000 2.046 106 L HA -0.119 4.221 4.340 0.000 0.000 0.208 106 L C 2.934 179.744 176.870 -0.100 0.000 1.077 106 L CA 1.968 56.669 54.840 -0.232 0.000 0.747 106 L CB -0.864 40.855 42.059 -0.567 0.000 0.896 106 L HN 0.407 nan 8.230 nan 0.000 0.432 107 R N 0.885 121.335 120.500 -0.084 0.000 2.096 107 R HA -0.188 4.152 4.340 0.000 0.000 0.235 107 R C 1.922 178.220 176.300 -0.003 0.000 1.127 107 R CA 1.650 57.737 56.100 -0.020 0.000 0.968 107 R CB -0.171 30.129 30.300 -0.001 0.000 0.861 107 R HN 0.415 nan 8.270 nan 0.000 0.440 108 E N -0.104 120.088 120.200 -0.013 0.000 2.265 108 E HA -0.106 4.244 4.350 0.000 0.000 0.196 108 E C 0.718 177.325 176.600 0.011 0.000 0.996 108 E CA 0.682 57.081 56.400 -0.001 0.000 0.832 108 E CB 0.051 29.746 29.700 -0.009 0.000 0.756 108 E HN 0.430 nan 8.360 nan 0.000 0.491 109 N N 0.160 118.869 118.700 0.016 0.000 2.204 109 N HA 0.110 4.850 4.740 0.000 0.000 0.219 109 N C 1.196 176.759 175.510 0.089 0.000 1.151 109 N CA 0.019 53.094 53.050 0.042 0.000 0.867 109 N CB 0.620 39.122 38.487 0.026 0.000 1.043 109 N HN 0.145 nan 8.380 nan 0.000 0.516 110 L N 0.256 121.527 121.223 0.079 0.000 2.187 110 L HA -0.087 4.253 4.340 0.000 0.000 0.213 110 L C 2.359 179.302 176.870 0.121 0.000 1.100 110 L CA 1.177 56.079 54.840 0.103 0.000 0.765 110 L CB -0.434 41.648 42.059 0.038 0.000 0.904 110 L HN 0.198 nan 8.230 nan 0.000 0.437 111 G N -0.875 107.977 108.800 0.087 0.000 2.470 111 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 111 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 111 G C 1.447 176.408 174.900 0.102 0.000 1.121 111 G CA 1.303 46.450 45.100 0.079 0.000 0.766 111 G HN 0.476 nan 8.290 nan 0.000 0.553 112 T N -3.725 110.904 114.554 0.126 0.000 3.085 112 T HA 0.246 4.596 4.350 0.000 0.000 0.264 112 T C 0.586 175.410 174.700 0.207 0.000 1.019 112 T CA -0.793 61.390 62.100 0.138 0.000 0.910 112 T CB -0.225 68.709 68.868 0.109 0.000 1.059 112 T HN 0.155 nan 8.240 nan 0.000 0.542 113 Y N 3.235 123.596 120.300 0.102 0.000 2.810 113 Y HA 0.269 4.819 4.550 0.000 0.000 0.332 113 Y C 0.089 176.111 175.900 0.205 0.000 1.243 113 Y CA -0.063 58.126 58.100 0.148 0.000 1.537 113 Y CB 0.280 38.773 38.460 0.054 0.000 1.265 113 Y HN 0.181 nan 8.280 nan 0.000 0.572 114 N N 5.630 124.284 118.700 -0.078 0.000 2.531 114 N HA 0.162 4.902 4.740 0.000 0.000 0.268 114 N C 0.047 175.423 175.510 -0.223 0.000 1.023 114 N CA -0.504 52.500 53.050 -0.076 0.000 0.896 114 N CB 1.124 39.546 38.487 -0.109 0.000 1.233 114 N HN 0.752 nan 8.380 nan 0.000 0.512 115 K N 1.617 121.991 120.400 -0.042 0.000 2.286 115 K HA -0.198 4.122 4.320 0.000 0.000 0.203 115 K C 1.432 177.943 176.600 -0.148 0.000 1.045 115 K CA 1.224 57.507 56.287 -0.006 0.000 0.935 115 K CB 0.173 32.731 32.500 0.096 0.000 0.737 115 K HN 0.594 nan 8.250 nan 0.000 0.460 116 K N -0.189 120.057 120.400 -0.256 0.000 2.442 116 K HA -0.159 4.161 4.320 0.000 0.000 0.198 116 K C 0.924 177.299 176.600 -0.375 0.000 1.042 116 K CA 1.346 57.452 56.287 -0.303 0.000 0.958 116 K CB -0.070 32.207 32.500 -0.373 0.000 0.766 116 K HN 0.278 nan 8.250 nan 0.000 0.474 117 Y N 0.505 120.564 120.300 -0.401 0.000 2.457 117 Y HA 0.209 4.759 4.550 0.000 0.000 0.263 117 Y C 2.279 177.770 175.900 -0.681 0.000 1.164 117 Y CA -0.609 57.119 58.100 -0.620 0.000 1.274 117 Y CB 0.285 38.013 38.460 -1.220 0.000 1.097 117 Y HN -0.007 nan 8.280 nan 0.000 0.523 118 R N 0.113 120.377 120.500 -0.394 0.000 2.096 118 R HA -0.202 4.138 4.340 0.000 0.000 0.240 118 R C -0.114 175.793 176.300 -0.655 0.000 1.139 118 R CA 1.778 57.611 56.100 -0.446 0.000 0.952 118 R CB -0.156 29.876 30.300 -0.448 0.000 0.854 118 R HN 0.331 nan 8.270 nan 0.000 0.436 119 Y N -0.676 119.638 120.300 0.025 0.000 2.617 119 Y HA 0.188 4.739 4.550 0.000 0.000 0.328 119 Y C -0.074 175.846 175.900 0.034 0.000 0.946 119 Y CA -0.666 57.455 58.100 0.034 0.000 1.241 119 Y CB -0.050 38.419 38.460 0.015 0.000 1.226 119 Y HN 0.105 nan 8.280 nan 0.000 0.582 120 H N 1.401 120.454 119.070 -0.028 0.000 2.998 120 H HA 0.046 4.602 4.556 0.000 0.000 0.353 120 H C -0.257 175.072 175.328 0.002 0.000 1.099 120 H CA 0.562 56.614 56.048 0.006 0.000 1.393 120 H CB 0.931 30.677 29.762 -0.027 0.000 1.343 120 H HN 0.388 nan 8.280 nan 0.000 0.609 121 L N 6.331 127.241 121.223 -0.521 0.000 2.363 121 L HA 0.017 4.358 4.340 0.000 0.000 0.286 121 L C 1.868 178.504 176.870 -0.389 0.000 1.106 121 L CA -0.002 54.569 54.840 -0.448 0.000 0.859 121 L CB 0.501 42.217 42.059 -0.573 0.000 1.223 121 L HN 0.617 nan 8.230 nan 0.000 0.446 122 K N 2.533 122.827 120.400 -0.178 0.000 2.211 122 K HA -0.019 4.301 4.320 0.000 0.000 0.203 122 K C -1.364 175.142 176.600 -0.157 0.000 1.050 122 K CA 0.289 56.543 56.287 -0.054 0.000 0.945 122 K CB -0.534 31.960 32.500 -0.011 0.000 0.732 122 K HN 0.411 nan 8.250 nan 0.000 0.451 126 c N 3.210 121.937 118.600 0.212 0.000 2.657 126 c HA 0.164 4.734 4.570 0.000 0.000 0.420 126 c C 1.228 175.392 174.090 0.123 0.000 1.323 126 c CA -0.097 56.337 56.329 0.175 0.000 1.894 126 c CB 0.144 42.725 42.510 0.120 0.000 2.681 126 c HN 0.217 nan 8.230 nan 0.000 0.613 130 A N 3.170 126.043 122.820 0.089 0.000 2.425 130 A HA 0.293 4.613 4.320 0.000 0.000 0.249 130 A C -0.095 177.556 177.584 0.111 0.000 1.084 130 A CA -0.075 52.052 52.037 0.151 0.000 0.781 130 A CB 0.183 19.261 19.000 0.130 0.000 1.019 130 A HN 0.666 nan 8.150 nan 0.000 0.490 131 D N 1.662 122.157 120.400 0.158 0.000 2.363 131 D HA 0.328 4.968 4.640 0.000 0.000 0.240 131 D C -2.095 174.259 176.300 0.091 0.000 1.236 131 D CA -0.459 53.607 54.000 0.110 0.000 0.927 131 D CB -0.036 40.838 40.800 0.123 0.000 1.150 131 D HN 0.317 nan 8.370 nan 0.000 0.458 132 P HA 0.092 nan 4.420 nan 0.000 0.272 132 P C 0.031 177.352 177.300 0.035 0.000 1.223 132 P CA -0.404 62.709 63.100 0.021 0.000 0.784 132 P CB 0.431 32.142 31.700 0.017 0.000 0.923 133 c N 0.000 118.594 118.600 -0.011 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 133 c CB 0.000 42.477 42.510 -0.056 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568