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 3hkz_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEIRILKSES NYLELEIEGE DHTLGNLIAG TLRRISGVSF ASYYQPHPLS DATA SEQUENCE DKIIVKILTD GSITPKDALL KAIENIRGMT SHYIDEIKGL TK 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 4.151 124.351 120.200 -0.001 0.000 2.376 2 E HA 0.387 4.737 4.350 0.000 0.000 0.236 2 E C -0.139 176.460 176.600 -0.002 0.000 0.962 2 E CA -0.498 55.901 56.400 -0.001 0.000 0.768 2 E CB 0.918 30.617 29.700 -0.001 0.000 1.236 2 E HN 0.644 nan 8.360 nan 0.000 0.431 3 I N 1.250 121.818 120.570 -0.003 0.000 3.003 3 I HA 0.072 4.242 4.170 0.000 0.000 0.294 3 I C 0.754 176.869 176.117 -0.004 0.000 1.237 3 I CA 0.646 61.943 61.300 -0.004 0.000 1.417 3 I CB -0.296 37.701 38.000 -0.005 0.000 1.340 3 I HN 0.385 nan 8.210 nan 0.000 0.594 4 R N 4.451 124.949 120.500 -0.004 0.000 2.868 4 R HA 0.286 4.626 4.340 0.000 0.000 0.262 4 R C -1.060 175.239 176.300 -0.003 0.000 1.163 4 R CA -0.692 55.407 56.100 -0.003 0.000 1.105 4 R CB 1.188 31.487 30.300 -0.002 0.000 1.270 4 R HN 0.647 nan 8.270 nan 0.000 0.437 5 I N 2.971 123.540 120.570 -0.001 0.000 2.662 5 I HA 0.075 4.245 4.170 0.000 0.000 0.285 5 I C 0.225 176.345 176.117 0.005 0.000 1.161 5 I CA 0.152 61.452 61.300 -0.001 0.000 1.415 5 I CB 0.515 38.516 38.000 0.001 0.000 1.385 5 I HN 0.680 nan 8.210 nan 0.000 0.552 6 L N 4.888 126.116 121.223 0.007 0.000 2.121 6 L HA 0.298 4.638 4.340 0.000 0.000 0.200 6 L C 1.076 177.964 176.870 0.030 0.000 1.132 6 L CA 0.620 55.471 54.840 0.018 0.000 0.782 6 L CB -0.038 42.035 42.059 0.024 0.000 0.940 6 L HN 0.755 nan 8.230 nan 0.000 0.458 7 K N -0.363 120.062 120.400 0.041 0.000 2.463 7 K HA 0.358 4.678 4.320 0.000 0.000 0.255 7 K C -1.316 175.327 176.600 0.072 0.000 0.942 7 K CA -0.247 56.081 56.287 0.067 0.000 0.814 7 K CB 1.859 34.422 32.500 0.106 0.000 1.122 7 K HN -0.056 nan 8.250 nan 0.000 0.425 8 S N 3.158 118.896 115.700 0.064 0.000 2.502 8 S HA 0.342 4.812 4.470 0.000 0.000 0.304 8 S C -1.383 173.266 174.600 0.082 0.000 1.097 8 S CA -0.543 57.700 58.200 0.071 0.000 1.045 8 S CB 1.299 64.521 63.200 0.037 0.000 1.019 8 S HN 0.734 nan 8.310 nan 0.000 0.481 9 E N 3.058 123.324 120.200 0.110 0.000 3.074 9 E HA 0.445 4.795 4.350 0.000 0.000 0.287 9 E C 0.332 176.976 176.600 0.074 0.000 1.194 9 E CA 0.034 56.484 56.400 0.083 0.000 0.836 9 E CB 0.199 29.950 29.700 0.084 0.000 1.468 9 E HN 0.608 nan 8.360 nan 0.000 0.383 10 S N 3.042 118.774 115.700 0.055 0.000 2.859 10 S HA -0.304 4.166 4.470 0.000 0.000 0.245 10 S C 0.519 175.154 174.600 0.060 0.000 1.352 10 S CA 2.196 60.422 58.200 0.044 0.000 2.857 10 S CB -0.896 62.321 63.200 0.029 0.000 1.421 10 S HN 0.570 nan 8.310 nan 0.000 0.495 11 N N 0.374 119.123 118.700 0.081 0.000 2.696 11 N HA 0.587 5.327 4.740 0.000 0.000 0.308 11 N C -1.322 174.315 175.510 0.211 0.000 1.915 11 N CA -0.031 53.081 53.050 0.104 0.000 0.906 11 N CB 1.011 39.540 38.487 0.069 0.000 1.284 11 N HN 0.544 nan 8.380 nan 0.000 0.488 12 Y N 0.067 120.376 120.300 0.015 0.000 2.458 12 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 12 Y C -2.245 173.669 175.900 0.023 0.000 1.292 12 Y CA -1.060 57.051 58.100 0.019 0.000 1.262 12 Y CB 0.722 39.184 38.460 0.004 0.000 1.324 12 Y HN 0.005 nan 8.280 nan 0.000 0.468 13 L N 5.223 126.226 121.223 -0.366 0.000 2.446 13 L HA 0.505 4.845 4.340 0.000 0.000 0.268 13 L C -1.043 175.595 176.870 -0.388 0.000 0.975 13 L CA -0.590 54.079 54.840 -0.285 0.000 0.848 13 L CB 1.615 43.604 42.059 -0.117 0.000 1.225 13 L HN 0.676 nan 8.230 nan 0.000 0.410 14 E N 3.694 123.724 120.200 -0.283 0.000 1.941 14 E HA 0.398 4.749 4.350 0.000 0.000 0.275 14 E C -1.324 175.241 176.600 -0.057 0.000 1.113 14 E CA -0.064 56.247 56.400 -0.149 0.000 0.878 14 E CB 0.370 30.052 29.700 -0.031 0.000 1.070 14 E HN 0.501 nan 8.360 nan 0.000 0.399 15 L N 3.616 124.812 121.223 -0.045 0.000 2.322 15 L HA 0.374 4.714 4.340 0.000 0.000 0.281 15 L C -0.701 176.167 176.870 -0.003 0.000 1.014 15 L CA -0.356 54.472 54.840 -0.020 0.000 0.815 15 L CB 1.663 43.708 42.059 -0.024 0.000 1.247 15 L HN 0.434 nan 8.230 nan 0.000 0.421 16 E N 6.403 126.599 120.200 -0.007 0.000 2.063 16 E HA 0.244 4.594 4.350 0.000 0.000 0.265 16 E C -1.242 175.352 176.600 -0.011 0.000 0.919 16 E CA -0.457 55.935 56.400 -0.014 0.000 0.756 16 E CB 0.565 30.253 29.700 -0.019 0.000 1.120 16 E HN 0.645 nan 8.360 nan 0.000 0.414 17 I N 4.631 125.197 120.570 -0.006 0.000 2.256 17 I HA 0.138 4.308 4.170 0.000 0.000 0.294 17 I C 0.684 176.801 176.117 -0.001 0.000 1.127 17 I CA -0.385 60.915 61.300 -0.001 0.000 1.247 17 I CB 0.424 38.426 38.000 0.004 0.000 1.460 17 I HN 0.475 nan 8.210 nan 0.000 0.511 18 E N 5.754 125.952 120.200 -0.003 0.000 2.338 18 E HA 0.284 4.634 4.350 0.000 0.000 0.272 18 E C 1.056 177.659 176.600 0.005 0.000 1.029 18 E CA 0.449 56.848 56.400 -0.001 0.000 0.872 18 E CB 0.918 30.616 29.700 -0.002 0.000 1.015 18 E HN 0.865 nan 8.360 nan 0.000 0.417 19 G N 3.450 112.255 108.800 0.009 0.000 2.175 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 19 G C -0.106 174.805 174.900 0.019 0.000 0.982 19 G CA 0.316 45.422 45.100 0.011 0.000 0.641 19 G HN 0.572 nan 8.290 nan 0.000 0.527 20 E N 0.451 120.667 120.200 0.027 0.000 2.316 20 E HA 0.662 5.012 4.350 0.000 0.000 0.258 20 E C 0.384 177.035 176.600 0.084 0.000 0.952 20 E CA 0.088 56.513 56.400 0.042 0.000 0.818 20 E CB 1.642 31.358 29.700 0.028 0.000 1.260 20 E HN 0.506 nan 8.360 nan 0.000 0.416 21 D N -1.595 118.880 120.400 0.125 0.000 3.719 21 D HA 0.171 4.811 4.640 0.000 0.000 0.236 21 D C 0.523 177.026 176.300 0.337 0.000 1.496 21 D CA -0.225 53.944 54.000 0.281 0.000 1.057 21 D CB -0.084 40.867 40.800 0.252 0.000 1.296 21 D HN 0.276 nan 8.370 nan 0.000 0.627 22 H N -1.556 117.586 119.070 0.119 0.000 2.592 22 H HA 0.324 4.880 4.556 0.000 0.000 0.265 22 H C 1.237 176.572 175.328 0.012 0.000 0.955 22 H CA 1.030 57.176 56.048 0.163 0.000 1.175 22 H CB 0.123 29.989 29.762 0.172 0.000 1.433 22 H HN 0.258 nan 8.280 nan 0.000 0.537 23 T N 1.681 116.303 114.554 0.112 0.000 2.643 23 T HA -0.083 4.267 4.350 0.000 0.000 0.256 23 T C 2.076 176.747 174.700 -0.048 0.000 1.061 23 T CA 0.626 62.737 62.100 0.018 0.000 1.163 23 T CB -0.265 68.611 68.868 0.014 0.000 0.865 23 T HN 0.122 nan 8.240 nan 0.000 0.407 24 L N 1.625 122.824 121.223 -0.041 0.000 2.046 24 L HA 0.001 4.341 4.340 0.000 0.000 0.208 24 L C 2.670 179.441 176.870 -0.166 0.000 1.077 24 L CA 2.217 57.011 54.840 -0.077 0.000 0.747 24 L CB -1.787 40.249 42.059 -0.039 0.000 0.896 24 L HN 0.423 nan 8.230 nan 0.000 0.432 25 G N -0.180 108.503 108.800 -0.194 0.000 2.491 25 G HA2 -0.411 3.549 3.960 0.000 0.000 0.218 25 G HA3 -0.411 3.549 3.960 0.000 0.000 0.218 25 G C 1.480 175.702 174.900 -1.131 0.000 1.180 25 G CA 1.127 45.906 45.100 -0.536 0.000 0.774 25 G HN 0.441 nan 8.290 nan 0.000 0.562 26 N N -0.107 118.097 118.700 -0.826 0.000 2.080 26 N HA -0.048 4.692 4.740 0.000 0.000 0.189 26 N C 2.099 177.397 175.510 -0.353 0.000 1.036 26 N CA 0.848 53.523 53.050 -0.626 0.000 0.846 26 N CB -0.425 37.928 38.487 -0.224 0.000 1.015 26 N HN 0.151 nan 8.380 nan 0.000 0.423 27 L N 0.908 121.990 121.223 -0.234 0.000 2.129 27 L HA -0.137 4.203 4.340 0.000 0.000 0.212 27 L C 1.647 178.429 176.870 -0.146 0.000 1.087 27 L CA 1.270 56.017 54.840 -0.155 0.000 0.757 27 L CB -0.629 41.356 42.059 -0.122 0.000 0.896 27 L HN 0.238 nan 8.230 nan 0.000 0.434 28 I N -0.138 120.322 120.570 -0.183 0.000 2.034 28 I HA -0.314 3.856 4.170 0.000 0.000 0.228 28 I C 2.580 178.622 176.117 -0.123 0.000 1.041 28 I CA 1.730 62.946 61.300 -0.140 0.000 1.321 28 I CB -1.749 36.168 38.000 -0.138 0.000 1.062 28 I HN 0.328 nan 8.210 nan 0.000 0.389 29 A N 0.717 123.448 122.820 -0.148 0.000 2.024 29 A HA -0.127 4.193 4.320 0.000 0.000 0.220 29 A C 2.387 179.925 177.584 -0.077 0.000 1.164 29 A CA 1.955 53.944 52.037 -0.079 0.000 0.643 29 A CB -1.342 17.644 19.000 -0.024 0.000 0.806 29 A HN 0.605 nan 8.150 nan 0.000 0.451 30 G N -1.241 107.500 108.800 -0.098 0.000 2.394 30 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 30 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 30 G C 1.544 176.409 174.900 -0.059 0.000 1.176 30 G CA 1.535 46.590 45.100 -0.074 0.000 0.786 30 G HN 0.442 nan 8.290 nan 0.000 0.533 31 T N 0.941 115.459 114.554 -0.060 0.000 2.942 31 T HA 0.074 4.424 4.350 0.000 0.000 0.265 31 T C 1.576 176.255 174.700 -0.036 0.000 1.062 31 T CA 0.154 62.229 62.100 -0.043 0.000 1.139 31 T CB 0.002 68.847 68.868 -0.040 0.000 0.883 31 T HN 0.066 nan 8.240 nan 0.000 0.468 32 L N 1.796 122.994 121.223 -0.042 0.000 2.862 32 L HA 0.307 4.647 4.340 0.000 0.000 0.240 32 L C 1.180 178.029 176.870 -0.034 0.000 1.283 32 L CA 0.447 55.268 54.840 -0.031 0.000 1.117 32 L CB -0.607 41.435 42.059 -0.028 0.000 1.444 32 L HN 0.172 nan 8.230 nan 0.000 0.456 33 R N -1.095 119.378 120.500 -0.044 0.000 2.191 33 R HA 0.150 4.490 4.340 0.000 0.000 0.196 33 R C 1.850 178.129 176.300 -0.035 0.000 0.991 33 R CA -0.021 56.046 56.100 -0.054 0.000 1.075 33 R CB 0.409 30.661 30.300 -0.081 0.000 1.040 33 R HN 0.355 nan 8.270 nan 0.000 0.526 34 R N 0.707 121.189 120.500 -0.029 0.000 2.115 34 R HA 0.059 4.399 4.340 0.000 0.000 0.226 34 R C 0.549 176.842 176.300 -0.011 0.000 1.100 34 R CA 0.748 56.836 56.100 -0.020 0.000 0.980 34 R CB -0.228 30.061 30.300 -0.018 0.000 0.875 34 R HN 0.090 nan 8.270 nan 0.000 0.445 35 I N 2.565 123.129 120.570 -0.009 0.000 2.406 35 I HA -0.102 4.068 4.170 0.000 0.000 0.293 35 I C 0.895 177.014 176.117 0.003 0.000 1.101 35 I CA 0.289 61.588 61.300 -0.002 0.000 1.334 35 I CB 0.839 38.838 38.000 -0.002 0.000 1.421 35 I HN 0.234 nan 8.210 nan 0.000 0.513 36 S N 3.854 119.556 115.700 0.005 0.000 3.143 36 S HA -0.261 4.209 4.470 0.000 0.000 0.291 36 S C 1.157 175.763 174.600 0.011 0.000 1.294 36 S CA 0.944 59.149 58.200 0.008 0.000 1.115 36 S CB -2.179 61.028 63.200 0.011 0.000 1.318 36 S HN 2.055 nan 8.310 nan 0.000 0.685 37 G N -0.930 107.874 108.800 0.008 0.000 2.176 37 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 37 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 37 G C 0.267 175.179 174.900 0.020 0.000 1.024 37 G CA 0.039 45.145 45.100 0.009 0.000 0.755 37 G HN 1.688 nan 8.290 nan 0.000 0.507 38 V N 0.841 120.771 119.914 0.026 0.000 2.752 38 V HA 0.122 4.242 4.120 0.000 0.000 0.306 38 V C 2.117 178.252 176.094 0.069 0.000 1.099 38 V CA 1.596 63.925 62.300 0.050 0.000 1.240 38 V CB 1.315 33.171 31.823 0.054 0.000 0.887 38 V HN 1.014 nan 8.190 nan 0.000 0.499 39 S N 4.846 120.606 115.700 0.100 0.000 2.441 39 S HA -0.132 4.338 4.470 0.000 0.000 0.242 39 S C 0.197 174.938 174.600 0.236 0.000 1.018 39 S CA 1.506 59.788 58.200 0.137 0.000 0.988 39 S CB -0.198 63.082 63.200 0.134 0.000 0.778 39 S HN 0.677 nan 8.310 nan 0.000 0.498 40 F N -0.938 119.046 119.950 0.056 0.000 2.660 40 F HA 0.520 5.047 4.527 0.000 0.000 0.320 40 F C -1.178 174.665 175.800 0.072 0.000 1.099 40 F CA -0.089 57.951 58.000 0.067 0.000 1.061 40 F CB 0.920 39.973 39.000 0.088 0.000 1.300 40 F HN 0.092 nan 8.300 nan 0.000 0.479 41 A N 3.575 126.330 122.820 -0.107 0.000 2.540 41 A HA 0.841 5.161 4.320 0.000 0.000 0.297 41 A C -1.204 176.341 177.584 -0.067 0.000 1.056 41 A CA 0.139 52.209 52.037 0.054 0.000 0.700 41 A CB 1.590 20.601 19.000 0.019 0.000 1.280 41 A HN 1.553 nan 8.150 nan 0.000 0.398 42 S N 0.512 116.297 115.700 0.142 0.000 2.703 42 S HA 0.901 5.371 4.470 0.000 0.000 0.273 42 S C -0.908 173.869 174.600 0.295 0.000 1.178 42 S CA -0.086 58.218 58.200 0.174 0.000 0.838 42 S CB 0.981 64.278 63.200 0.162 0.000 1.178 42 S HN 2.307 nan 8.310 nan 0.000 0.494 43 Y N -0.818 119.547 120.300 0.108 0.000 2.677 43 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 43 Y C -1.232 174.821 175.900 0.256 0.000 1.196 43 Y CA -1.120 57.071 58.100 0.152 0.000 1.059 43 Y CB 0.479 38.962 38.460 0.038 0.000 1.315 43 Y HN 1.355 nan 8.280 nan 0.000 0.455 44 Y N 0.228 120.098 120.300 -0.716 0.000 2.965 44 Y HA 0.573 5.123 4.550 0.000 0.000 0.341 44 Y C -2.332 173.306 175.900 -0.437 0.000 1.443 44 Y CA -1.256 56.386 58.100 -0.762 0.000 1.101 44 Y CB 1.030 39.275 38.460 -0.359 0.000 1.969 44 Y HN 0.772 nan 8.280 nan 0.000 0.419 45 Q N 0.114 119.574 119.800 -0.566 0.000 2.263 45 Q HA 0.521 4.861 4.340 0.000 0.000 0.266 45 Q C -2.858 172.947 176.000 -0.325 0.000 1.002 45 Q CA -2.017 53.521 55.803 -0.441 0.000 0.790 45 Q CB 2.730 31.387 28.738 -0.135 0.000 1.272 45 Q HN 0.301 nan 8.270 nan 0.000 0.435 46 P HA -0.291 nan 4.420 nan 0.000 0.222 46 P C -0.394 176.973 177.300 0.112 0.000 1.147 46 P CA 2.308 65.351 63.100 -0.095 0.000 0.958 46 P CB -0.105 31.560 31.700 -0.059 0.000 0.788 47 H N -7.470 111.577 119.070 -0.039 0.000 3.057 47 H HA 0.125 4.681 4.556 0.000 0.000 0.295 47 H C -2.773 172.557 175.328 0.003 0.000 1.131 47 H CA -1.472 54.575 56.048 -0.001 0.000 1.560 47 H CB -0.439 29.329 29.762 0.011 0.000 2.108 47 H HN -0.204 nan 8.280 nan 0.000 0.487 48 P HA -0.198 nan 4.420 nan 0.000 0.221 48 P C 1.203 178.360 177.300 -0.237 0.000 1.153 48 P CA 1.148 64.146 63.100 -0.171 0.000 0.858 48 P CB 0.204 31.819 31.700 -0.141 0.000 0.783 49 L N -0.402 120.521 121.223 -0.500 0.000 2.930 49 L HA 0.110 4.450 4.340 0.000 0.000 0.250 49 L C 0.652 177.461 176.870 -0.101 0.000 1.320 49 L CA 0.411 55.069 54.840 -0.305 0.000 1.163 49 L CB -1.870 40.005 42.059 -0.306 0.000 1.542 49 L HN -0.014 nan 8.230 nan 0.000 0.428 50 S N -3.551 112.119 115.700 -0.050 0.000 2.543 50 S HA 0.244 4.714 4.470 0.000 0.000 0.273 50 S C -0.102 174.501 174.600 0.005 0.000 1.152 50 S CA -0.902 57.309 58.200 0.018 0.000 0.910 50 S CB 1.347 64.590 63.200 0.073 0.000 1.105 50 S HN 0.150 nan 8.310 nan 0.000 0.465 51 D N 1.599 122.004 120.400 0.008 0.000 2.504 51 D HA 0.171 4.811 4.640 0.000 0.000 0.243 51 D C -0.532 175.778 176.300 0.017 0.000 1.203 51 D CA 0.254 54.263 54.000 0.016 0.000 0.847 51 D CB 0.069 40.876 40.800 0.011 0.000 0.973 51 D HN 0.477 nan 8.370 nan 0.000 0.490 52 K N 0.742 121.144 120.400 0.004 0.000 2.450 52 K HA 0.393 4.713 4.320 0.000 0.000 0.257 52 K C -0.157 176.404 176.600 -0.065 0.000 0.953 52 K CA -0.737 55.539 56.287 -0.019 0.000 0.844 52 K CB 1.943 34.431 32.500 -0.021 0.000 1.103 52 K HN 0.050 nan 8.250 nan 0.000 0.429 53 I N -0.493 120.044 120.570 -0.056 0.000 2.693 53 I HA 0.608 4.778 4.170 0.000 0.000 0.303 53 I C -0.829 175.237 176.117 -0.086 0.000 1.025 53 I CA -0.998 60.240 61.300 -0.103 0.000 1.086 53 I CB 1.163 39.173 38.000 0.016 0.000 1.268 53 I HN 0.349 nan 8.210 nan 0.000 0.440 54 I N 4.758 125.243 120.570 -0.143 0.000 2.493 54 I HA 0.550 4.720 4.170 0.000 0.000 0.298 54 I C -0.495 175.698 176.117 0.126 0.000 0.998 54 I CA -0.676 60.608 61.300 -0.027 0.000 1.137 54 I CB 2.200 40.177 38.000 -0.039 0.000 1.310 54 I HN 0.590 nan 8.210 nan 0.000 0.445 55 V N 2.863 122.838 119.914 0.103 0.000 2.417 55 V HA 0.640 4.760 4.120 0.000 0.000 0.291 55 V C -0.659 175.464 176.094 0.049 0.000 1.024 55 V CA -0.837 61.532 62.300 0.116 0.000 0.861 55 V CB 1.180 33.038 31.823 0.059 0.000 0.985 55 V HN 0.646 nan 8.190 nan 0.000 0.436 56 K N 6.203 126.647 120.400 0.075 0.000 2.265 56 K HA 0.742 5.063 4.320 0.000 0.000 0.267 56 K C -1.022 175.555 176.600 -0.039 0.000 0.994 56 K CA -0.475 55.777 56.287 -0.058 0.000 0.860 56 K CB 2.122 34.669 32.500 0.080 0.000 1.099 56 K HN 0.703 nan 8.250 nan 0.000 0.448 57 I N 3.744 124.170 120.570 -0.241 0.000 2.406 57 I HA 0.269 4.439 4.170 0.000 0.000 0.290 57 I C -0.953 175.180 176.117 0.027 0.000 0.999 57 I CA -1.161 60.106 61.300 -0.055 0.000 1.124 57 I CB 1.580 39.554 38.000 -0.044 0.000 1.289 57 I HN 0.428 nan 8.210 nan 0.000 0.441 58 L N 5.927 127.323 121.223 0.288 0.000 2.387 58 L HA 0.376 4.716 4.340 0.000 0.000 0.259 58 L C 0.044 177.052 176.870 0.230 0.000 1.050 58 L CA 0.161 55.240 54.840 0.398 0.000 0.922 58 L CB 1.222 43.525 42.059 0.406 0.000 1.280 58 L HN 0.606 nan 8.230 nan 0.000 0.449 59 T N 1.642 116.299 114.554 0.172 0.000 2.869 59 T HA 0.187 4.537 4.350 0.000 0.000 0.295 59 T C 0.323 175.078 174.700 0.092 0.000 0.987 59 T CA -0.322 61.843 62.100 0.108 0.000 1.109 59 T CB 0.307 69.223 68.868 0.079 0.000 0.932 59 T HN 0.689 nan 8.240 nan 0.000 0.518 60 D N 3.200 123.642 120.400 0.070 0.000 3.071 60 D HA 0.221 4.861 4.640 0.000 0.000 0.259 60 D C 1.348 177.672 176.300 0.040 0.000 1.331 60 D CA 0.133 54.166 54.000 0.054 0.000 0.861 60 D CB -0.469 40.361 40.800 0.050 0.000 1.059 60 D HN 0.883 nan 8.370 nan 0.000 0.486 61 G N 1.267 110.091 108.800 0.040 0.000 2.746 61 G HA2 -0.481 3.479 3.960 0.000 0.000 0.236 61 G HA3 -0.481 3.479 3.960 0.000 0.000 0.236 61 G C 1.513 176.429 174.900 0.027 0.000 1.172 61 G CA 0.708 45.826 45.100 0.031 0.000 0.736 61 G HN 0.435 nan 8.290 nan 0.000 0.519 62 S N 0.418 116.135 115.700 0.027 0.000 2.400 62 S HA -0.074 4.396 4.470 0.000 0.000 0.234 62 S C 1.289 175.902 174.600 0.022 0.000 1.049 62 S CA 1.647 59.861 58.200 0.023 0.000 1.039 62 S CB -0.179 63.035 63.200 0.024 0.000 0.856 62 S HN 0.706 nan 8.310 nan 0.000 0.465 63 I N -0.662 119.923 120.570 0.026 0.000 3.457 63 I HA 0.341 4.511 4.170 0.000 0.000 0.307 63 I C 0.302 176.436 176.117 0.029 0.000 1.138 63 I CA -0.811 60.504 61.300 0.024 0.000 0.974 63 I CB 0.778 38.791 38.000 0.021 0.000 1.324 63 I HN 0.031 nan 8.210 nan 0.000 0.485 64 T N -0.423 114.147 114.554 0.026 0.000 2.824 64 T HA 0.328 4.678 4.350 0.000 0.000 0.277 64 T C -1.879 172.839 174.700 0.030 0.000 0.975 64 T CA -1.368 60.750 62.100 0.030 0.000 0.966 64 T CB 1.171 70.053 68.868 0.024 0.000 1.054 64 T HN 0.418 nan 8.240 nan 0.000 0.533 65 P HA -0.092 nan 4.420 nan 0.000 0.214 65 P C 1.187 178.490 177.300 0.005 0.000 1.162 65 P CA 1.251 64.361 63.100 0.016 0.000 0.874 65 P CB -0.048 31.652 31.700 0.000 0.000 0.784 66 K N -0.213 120.190 120.400 0.006 0.000 2.259 66 K HA -0.199 4.122 4.320 0.000 0.000 0.206 66 K C 1.380 177.982 176.600 0.004 0.000 1.044 66 K CA 1.764 58.053 56.287 0.003 0.000 0.931 66 K CB -0.628 31.876 32.500 0.008 0.000 0.726 66 K HN 0.323 nan 8.250 nan 0.000 0.467 67 D N -0.930 119.474 120.400 0.007 0.000 2.479 67 D HA 0.135 4.775 4.640 0.000 0.000 0.221 67 D C 1.655 177.959 176.300 0.007 0.000 1.104 67 D CA 0.369 54.373 54.000 0.007 0.000 0.849 67 D CB 0.448 41.254 40.800 0.009 0.000 1.072 67 D HN 0.181 nan 8.370 nan 0.000 0.502 68 A N 1.196 124.021 122.820 0.009 0.000 1.969 68 A HA -0.044 4.276 4.320 0.000 0.000 0.218 68 A C 2.127 179.712 177.584 0.002 0.000 1.169 68 A CA 0.656 52.698 52.037 0.009 0.000 0.635 68 A CB -0.385 18.626 19.000 0.017 0.000 0.810 68 A HN 0.169 nan 8.150 nan 0.000 0.445 69 L N -1.205 120.017 121.223 -0.002 0.000 2.022 69 L HA -0.057 4.283 4.340 0.000 0.000 0.204 69 L C 2.265 179.130 176.870 -0.009 0.000 1.076 69 L CA 0.866 55.701 54.840 -0.009 0.000 0.749 69 L CB -0.302 41.749 42.059 -0.012 0.000 0.903 69 L HN 0.280 nan 8.230 nan 0.000 0.439 70 L N 0.638 121.858 121.223 -0.006 0.000 2.123 70 L HA -0.323 4.017 4.340 0.000 0.000 0.217 70 L C 2.496 179.364 176.870 -0.005 0.000 1.081 70 L CA 1.988 56.825 54.840 -0.005 0.000 0.772 70 L CB -0.894 41.164 42.059 -0.002 0.000 0.890 70 L HN 0.302 nan 8.230 nan 0.000 0.437 71 K N -0.791 119.608 120.400 -0.003 0.000 2.001 71 K HA -0.065 4.255 4.320 0.000 0.000 0.208 71 K C 2.043 178.640 176.600 -0.005 0.000 1.048 71 K CA 1.528 57.814 56.287 -0.001 0.000 0.932 71 K CB -0.437 32.064 32.500 0.002 0.000 0.715 71 K HN 0.224 nan 8.250 nan 0.000 0.437 72 A N 1.285 124.100 122.820 -0.008 0.000 1.902 72 A HA -0.130 4.190 4.320 0.000 0.000 0.217 72 A C 2.173 179.745 177.584 -0.020 0.000 1.181 72 A CA 1.516 53.545 52.037 -0.015 0.000 0.623 72 A CB -0.720 18.268 19.000 -0.020 0.000 0.818 72 A HN 0.387 nan 8.150 nan 0.000 0.443 73 I N 0.076 120.634 120.570 -0.020 0.000 2.113 73 I HA -0.295 3.875 4.170 0.000 0.000 0.242 73 I C 2.607 178.712 176.117 -0.020 0.000 1.057 73 I CA 2.220 63.507 61.300 -0.022 0.000 1.314 73 I CB -0.895 37.095 38.000 -0.017 0.000 1.022 73 I HN 0.493 nan 8.210 nan 0.000 0.408 74 E N 0.788 120.980 120.200 -0.014 0.000 2.051 74 E HA -0.236 4.114 4.350 0.000 0.000 0.192 74 E C 1.877 178.471 176.600 -0.011 0.000 0.991 74 E CA 1.580 57.973 56.400 -0.011 0.000 0.799 74 E CB -0.254 29.443 29.700 -0.004 0.000 0.748 74 E HN 0.516 nan 8.360 nan 0.000 0.449 75 N N 0.215 118.911 118.700 -0.006 0.000 2.073 75 N HA -0.224 4.516 4.740 0.000 0.000 0.199 75 N C 2.019 177.523 175.510 -0.009 0.000 1.023 75 N CA 2.288 55.338 53.050 -0.001 0.000 0.880 75 N CB -0.220 38.265 38.487 -0.004 0.000 1.052 75 N HN 0.174 nan 8.380 nan 0.000 0.449 76 I N 0.247 120.802 120.570 -0.024 0.000 2.233 76 I HA -0.224 3.946 4.170 0.000 0.000 0.243 76 I C 2.489 178.577 176.117 -0.050 0.000 1.093 76 I CA 0.654 61.932 61.300 -0.038 0.000 1.380 76 I CB -0.304 37.669 38.000 -0.046 0.000 1.067 76 I HN 0.174 nan 8.210 nan 0.000 0.413 77 R N 1.434 121.907 120.500 -0.044 0.000 2.159 77 R HA -0.252 4.088 4.340 0.000 0.000 0.249 77 R C 2.195 178.440 176.300 -0.092 0.000 1.136 77 R CA 2.358 58.427 56.100 -0.053 0.000 0.951 77 R CB -1.038 29.240 30.300 -0.036 0.000 0.876 77 R HN 0.428 nan 8.270 nan 0.000 0.440 78 G N 0.804 109.555 108.800 -0.082 0.000 2.480 78 G HA2 -0.351 3.609 3.960 0.000 0.000 0.216 78 G HA3 -0.351 3.609 3.960 0.000 0.000 0.216 78 G C 1.478 176.194 174.900 -0.305 0.000 1.200 78 G CA 1.005 46.022 45.100 -0.138 0.000 0.782 78 G HN 0.413 nan 8.290 nan 0.000 0.554 79 M N 0.486 120.029 119.600 -0.095 0.000 2.226 79 M HA -0.169 4.311 4.480 0.000 0.000 0.257 79 M C 2.732 178.976 176.300 -0.095 0.000 1.070 79 M CA 2.597 57.880 55.300 -0.030 0.000 1.087 79 M CB -0.593 32.004 32.600 -0.006 0.000 1.278 79 M HN 0.242 nan 8.290 nan 0.000 0.426 80 T N -0.195 114.306 114.554 -0.087 0.000 2.803 80 T HA -0.137 4.213 4.350 0.000 0.000 0.269 80 T C 1.850 176.536 174.700 -0.023 0.000 1.052 80 T CA 1.584 63.669 62.100 -0.024 0.000 1.136 80 T CB -0.417 68.439 68.868 -0.020 0.000 0.864 80 T HN 0.448 nan 8.240 nan 0.000 0.467 81 S N 0.778 116.359 115.700 -0.199 0.000 2.365 81 S HA -0.182 4.288 4.470 0.000 0.000 0.225 81 S C 1.924 176.419 174.600 -0.175 0.000 1.039 81 S CA 1.214 59.275 58.200 -0.231 0.000 1.033 81 S CB -0.432 62.571 63.200 -0.329 0.000 0.887 81 S HN 0.671 nan 8.310 nan 0.000 0.447 82 H N -0.740 118.370 119.070 0.068 0.000 2.363 82 H HA -0.038 4.518 4.556 0.000 0.000 0.301 82 H C 2.036 177.411 175.328 0.077 0.000 1.074 82 H CA 1.439 57.521 56.048 0.057 0.000 1.354 82 H CB -1.041 28.752 29.762 0.051 0.000 1.397 82 H HN 0.566 nan 8.280 nan 0.000 0.516 83 Y N 2.262 122.607 120.300 0.075 0.000 2.241 83 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 83 Y C 2.074 177.983 175.900 0.015 0.000 1.166 83 Y CA 0.943 59.066 58.100 0.038 0.000 1.203 83 Y CB -0.268 38.202 38.460 0.016 0.000 0.977 83 Y HN -0.010 nan 8.280 nan 0.000 0.529 84 I N 0.170 120.722 120.570 -0.029 0.000 2.233 84 I HA -0.204 3.966 4.170 0.000 0.000 0.243 84 I C 1.555 177.618 176.117 -0.090 0.000 1.093 84 I CA 1.291 62.526 61.300 -0.108 0.000 1.380 84 I CB -1.410 36.575 38.000 -0.026 0.000 1.067 84 I HN 0.184 nan 8.210 nan 0.000 0.413 85 D N 0.717 121.104 120.400 -0.021 0.000 2.363 85 D HA -0.066 4.574 4.640 0.000 0.000 0.220 85 D C 1.789 178.085 176.300 -0.007 0.000 0.994 85 D CA 0.558 54.558 54.000 -0.001 0.000 0.890 85 D CB 0.099 40.926 40.800 0.045 0.000 0.906 85 D HN 0.491 nan 8.370 nan 0.000 0.530 86 E N -0.632 119.552 120.200 -0.027 0.000 2.473 86 E HA 0.095 4.445 4.350 0.000 0.000 0.204 86 E C 1.535 178.066 176.600 -0.114 0.000 0.994 86 E CA -0.172 56.204 56.400 -0.039 0.000 0.945 86 E CB 0.707 30.414 29.700 0.011 0.000 0.990 86 E HN 0.124 nan 8.360 nan 0.000 0.493 87 I N 1.562 122.002 120.570 -0.216 0.000 2.400 87 I HA -0.145 4.025 4.170 0.000 0.000 0.248 87 I C 1.853 177.878 176.117 -0.153 0.000 1.109 87 I CA 1.242 62.376 61.300 -0.275 0.000 1.425 87 I CB 0.245 37.938 38.000 -0.512 0.000 1.094 87 I HN -0.162 nan 8.210 nan 0.000 0.425 88 K N 0.020 120.351 120.400 -0.116 0.000 2.442 88 K HA -0.020 4.300 4.320 0.000 0.000 0.198 88 K C 1.904 178.473 176.600 -0.052 0.000 1.042 88 K CA 0.940 57.185 56.287 -0.070 0.000 0.958 88 K CB -0.253 32.215 32.500 -0.052 0.000 0.766 88 K HN 0.498 nan 8.250 nan 0.000 0.474 89 G N 0.619 109.387 108.800 -0.054 0.000 2.441 89 G HA2 -0.070 3.890 3.960 0.000 0.000 0.212 89 G HA3 -0.070 3.890 3.960 0.000 0.000 0.212 89 G C 0.626 175.507 174.900 -0.032 0.000 1.164 89 G CA 0.072 45.152 45.100 -0.035 0.000 0.811 89 G HN 0.064 nan 8.290 nan 0.000 0.535 90 L N 2.213 123.413 121.223 -0.040 0.000 2.828 90 L HA 0.380 4.720 4.340 0.000 0.000 0.233 90 L C 1.141 177.990 176.870 -0.035 0.000 1.250 90 L CA 0.460 55.281 54.840 -0.031 0.000 1.125 90 L CB 0.983 43.028 42.059 -0.024 0.000 1.432 90 L HN 0.373 nan 8.230 nan 0.000 0.444 91 T N -5.022 109.512 114.554 -0.034 0.000 3.608 91 T HA 0.204 4.554 4.350 0.000 0.000 0.293 91 T C 0.924 175.610 174.700 -0.024 0.000 0.933 91 T CA -0.496 61.586 62.100 -0.031 0.000 1.081 91 T CB 0.399 69.242 68.868 -0.042 0.000 1.166 91 T HN -0.113 nan 8.240 nan 0.000 0.500 92 K N 0.000 120.386 120.400 -0.024 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 92 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543