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 2wkb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DCXXXNFAFS GSLFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 4 E N 4.266 124.358 120.200 -0.180 0.000 2.187 4 E HA 0.607 4.764 4.350 -0.321 0.000 0.268 4 E C -1.084 175.394 176.600 -0.203 0.000 0.896 4 E CA -0.971 55.336 56.400 -0.155 0.000 0.766 4 E CB 2.219 31.835 29.700 -0.140 0.000 1.142 4 E HN 0.495 nan 8.360 nan 0.000 0.408 5 L N 4.245 125.403 121.223 -0.108 0.000 2.264 5 L HA 0.423 4.570 4.340 -0.321 0.000 0.287 5 L C -1.338 175.502 176.870 -0.050 0.000 1.039 5 L CA -0.368 54.422 54.840 -0.083 0.000 0.829 5 L CB 0.423 42.497 42.059 0.026 0.000 1.211 5 L HN 0.621 nan 8.230 nan 0.000 0.427 6 I N 4.931 125.461 120.570 -0.067 0.000 2.330 6 I HA 0.485 4.463 4.170 -0.321 0.000 0.289 6 I C 0.141 176.285 176.117 0.045 0.000 1.001 6 I CA -0.163 61.141 61.300 0.006 0.000 1.193 6 I CB 1.559 39.635 38.000 0.127 0.000 1.345 6 I HN 0.644 nan 8.210 nan 0.000 0.461 7 T N 3.212 117.784 114.554 0.030 0.000 2.889 7 T HA 0.223 4.381 4.350 -0.321 0.000 0.315 7 T C 0.096 174.854 174.700 0.097 0.000 1.291 7 T CA -0.768 61.386 62.100 0.090 0.000 1.028 7 T CB 1.123 70.081 68.868 0.149 0.000 1.235 7 T HN 0.685 nan 8.240 nan 0.000 0.491 8 N N 2.884 121.666 118.700 0.137 0.000 2.322 8 N HA 0.185 4.732 4.740 -0.321 0.000 0.194 8 N C 0.147 175.852 175.510 0.326 0.000 1.126 8 N CA -0.036 53.073 53.050 0.099 0.000 0.845 8 N CB -0.276 38.261 38.487 0.082 0.000 0.976 8 N HN 0.583 nan 8.380 nan 0.000 0.475 9 I N 0.626 121.410 120.570 0.356 0.000 2.352 9 I HA 0.081 4.059 4.170 -0.321 0.000 0.290 9 I C 0.239 176.601 176.117 0.410 0.000 1.036 9 I CA -0.649 60.849 61.300 0.330 0.000 1.336 9 I CB 1.129 39.258 38.000 0.215 0.000 1.407 9 I HN 0.036 nan 8.210 nan 0.000 0.497 10 S N 8.219 124.058 115.700 0.232 0.000 2.465 10 S HA 0.622 4.900 4.470 -0.321 0.000 0.279 10 S C -0.404 174.158 174.600 -0.062 0.000 1.201 10 S CA -0.578 57.560 58.200 -0.103 0.000 1.053 10 S CB -0.030 63.047 63.200 -0.205 0.000 0.953 10 S HN 0.482 nan 8.310 nan 0.000 0.488 11 I N 2.233 122.739 120.570 -0.107 0.000 2.969 11 I HA 0.719 4.697 4.170 -0.321 0.000 0.307 11 I C -2.692 173.309 176.117 -0.193 0.000 1.149 11 I CA -2.854 58.340 61.300 -0.178 0.000 1.008 11 I CB 1.829 39.660 38.000 -0.282 0.000 1.232 11 I HN 0.346 nan 8.210 nan 0.000 0.435 12 P HA 0.248 nan 4.420 nan 0.000 0.276 12 P C -0.289 176.936 177.300 -0.124 0.000 1.252 12 P CA -0.138 62.898 63.100 -0.106 0.000 0.802 12 P CB 0.769 32.427 31.700 -0.071 0.000 1.035 13 D N 0.369 120.730 120.400 -0.065 0.000 2.133 13 D HA -0.181 4.267 4.640 -0.321 0.000 0.195 13 D C 1.138 177.398 176.300 -0.067 0.000 0.997 13 D CA 1.530 55.502 54.000 -0.047 0.000 0.840 13 D CB -0.429 40.367 40.800 -0.007 0.000 0.947 13 D HN 0.406 nan 8.370 nan 0.000 0.452 14 D N 0.402 120.768 120.400 -0.057 0.000 2.117 14 D HA -0.130 4.318 4.640 -0.321 0.000 0.197 14 D C 1.918 178.177 176.300 -0.069 0.000 0.987 14 D CA 0.806 54.775 54.000 -0.052 0.000 0.829 14 D CB -0.208 40.572 40.800 -0.035 0.000 0.961 14 D HN 0.248 nan 8.370 nan 0.000 0.460 15 K N 0.479 120.826 120.400 -0.088 0.000 2.097 15 K HA -0.073 4.054 4.320 -0.321 0.000 0.206 15 K C 1.976 178.468 176.600 -0.179 0.000 1.049 15 K CA 1.132 57.363 56.287 -0.093 0.000 0.933 15 K CB -0.001 32.443 32.500 -0.092 0.000 0.717 15 K HN 0.035 nan 8.250 nan 0.000 0.442 16 A N 1.065 123.723 122.820 -0.270 0.000 1.877 16 A HA -0.190 3.938 4.320 -0.321 0.000 0.216 16 A C 2.075 179.552 177.584 -0.179 0.000 1.186 16 A CA 1.287 53.107 52.037 -0.361 0.000 0.620 16 A CB -0.507 18.227 19.000 -0.442 0.000 0.822 16 A HN 0.335 nan 8.150 nan 0.000 0.443 17 Q N 0.223 119.956 119.800 -0.112 0.000 2.061 17 Q HA -0.174 3.973 4.340 -0.321 0.000 0.204 17 Q C 1.894 177.843 176.000 -0.085 0.000 0.984 17 Q CA 1.673 57.434 55.803 -0.071 0.000 0.846 17 Q CB -0.663 28.049 28.738 -0.045 0.000 0.902 17 Q HN 0.672 nan 8.270 nan 0.000 0.421 18 N N -0.027 118.618 118.700 -0.090 0.000 2.069 18 N HA -0.109 4.439 4.740 -0.321 0.000 0.191 18 N C 1.822 177.211 175.510 -0.202 0.000 1.031 18 N CA 1.732 54.726 53.050 -0.094 0.000 0.852 18 N CB -0.581 37.890 38.487 -0.027 0.000 1.018 18 N HN 0.241 nan 8.380 nan 0.000 0.423 19 T N 1.988 116.359 114.554 -0.304 0.000 2.708 19 T HA 0.003 4.161 4.350 -0.321 0.000 0.266 19 T C 2.132 176.682 174.700 -0.251 0.000 1.037 19 T CA 0.695 62.525 62.100 -0.450 0.000 1.146 19 T CB -0.287 68.354 68.868 -0.379 0.000 0.865 19 T HN 0.139 nan 8.240 nan 0.000 0.435 20 L N 0.830 121.959 121.223 -0.158 0.000 2.083 20 L HA -0.106 4.042 4.340 -0.321 0.000 0.209 20 L C 2.873 179.693 176.870 -0.084 0.000 1.083 20 L CA 0.961 55.744 54.840 -0.095 0.000 0.752 20 L CB -0.687 41.341 42.059 -0.051 0.000 0.899 20 L HN 0.230 nan 8.230 nan 0.000 0.433 21 S N -0.400 115.249 115.700 -0.085 0.000 2.368 21 S HA -0.195 4.082 4.470 -0.321 0.000 0.225 21 S C 1.867 176.429 174.600 -0.063 0.000 1.030 21 S CA 1.323 59.486 58.200 -0.062 0.000 0.999 21 S CB -0.177 62.992 63.200 -0.053 0.000 0.844 21 S HN 0.452 nan 8.310 nan 0.000 0.459 22 E N 0.524 120.668 120.200 -0.092 0.000 2.072 22 E HA -0.074 4.084 4.350 -0.321 0.000 0.191 22 E C 2.023 178.585 176.600 -0.063 0.000 0.985 22 E CA 0.926 57.281 56.400 -0.075 0.000 0.801 22 E CB -0.244 29.392 29.700 -0.106 0.000 0.750 22 E HN 0.477 nan 8.360 nan 0.000 0.452 23 I N 1.310 121.829 120.570 -0.084 0.000 2.179 23 I HA -0.269 3.709 4.170 -0.321 0.000 0.242 23 I C 2.208 178.301 176.117 -0.040 0.000 1.088 23 I CA 1.256 62.518 61.300 -0.063 0.000 1.357 23 I CB -0.236 37.716 38.000 -0.080 0.000 1.051 23 I HN 0.078 nan 8.210 nan 0.000 0.409 24 E N 0.788 120.964 120.200 -0.040 0.000 2.085 24 E HA -0.250 3.907 4.350 -0.321 0.000 0.194 24 E C 1.712 178.304 176.600 -0.015 0.000 0.994 24 E CA 1.536 57.922 56.400 -0.023 0.000 0.801 24 E CB -0.136 29.550 29.700 -0.024 0.000 0.743 24 E HN 0.480 nan 8.360 nan 0.000 0.453 25 D N 0.393 120.782 120.400 -0.019 0.000 2.144 25 D HA -0.122 4.325 4.640 -0.321 0.000 0.199 25 D C 1.883 178.180 176.300 -0.004 0.000 0.984 25 D CA 1.228 55.222 54.000 -0.011 0.000 0.834 25 D CB -0.282 40.511 40.800 -0.011 0.000 0.955 25 D HN 0.180 nan 8.370 nan 0.000 0.465 26 A N 0.712 123.528 122.820 -0.006 0.000 1.933 26 A HA -0.128 3.999 4.320 -0.321 0.000 0.218 26 A C 2.354 179.946 177.584 0.012 0.000 1.175 26 A CA 0.807 52.846 52.037 0.003 0.000 0.628 26 A CB -0.649 18.352 19.000 0.003 0.000 0.814 26 A HN 0.185 nan 8.150 nan 0.000 0.444 27 I N -0.873 119.705 120.570 0.013 0.000 2.179 27 I HA -0.214 3.763 4.170 -0.321 0.000 0.242 27 I C 2.856 178.984 176.117 0.019 0.000 1.088 27 I CA 1.552 62.867 61.300 0.025 0.000 1.357 27 I CB -0.294 37.722 38.000 0.025 0.000 1.051 27 I HN 0.418 nan 8.210 nan 0.000 0.409 28 S N 1.045 116.752 115.700 0.012 0.000 2.368 28 S HA -0.172 4.105 4.470 -0.321 0.000 0.225 28 S C 1.871 176.476 174.600 0.008 0.000 1.030 28 S CA 1.709 59.915 58.200 0.010 0.000 0.999 28 S CB -0.282 62.921 63.200 0.005 0.000 0.844 28 S HN 0.398 nan 8.310 nan 0.000 0.459 29 N N 1.189 119.892 118.700 0.006 0.000 2.216 29 N HA 0.089 4.636 4.740 -0.321 0.000 0.183 29 N C 1.745 177.257 175.510 0.004 0.000 1.017 29 N CA 1.088 54.140 53.050 0.004 0.000 0.861 29 N CB -0.468 38.021 38.487 0.003 0.000 0.986 29 N HN 0.449 nan 8.380 nan 0.000 0.428 30 I N 0.413 120.986 120.570 0.006 0.000 2.315 30 I HA -0.207 3.771 4.170 -0.321 0.000 0.248 30 I C 1.594 177.710 176.117 -0.001 0.000 1.117 30 I CA 0.609 61.911 61.300 0.002 0.000 1.404 30 I CB 0.034 38.038 38.000 0.006 0.000 1.071 30 I HN 0.015 nan 8.210 nan 0.000 0.419 31 L N 0.421 121.646 121.223 0.003 0.000 2.093 31 L HA 0.002 4.150 4.340 -0.321 0.000 0.208 31 L C 1.877 178.747 176.870 0.001 0.000 1.085 31 L CA 1.704 56.545 54.840 0.001 0.000 0.755 31 L CB -1.438 40.626 42.059 0.009 0.000 0.904 31 L HN 0.438 nan 8.230 nan 0.000 0.435 32 G N -0.423 108.378 108.800 0.002 0.000 2.160 32 G HA2 -0.300 3.467 3.960 -0.321 0.000 0.251 32 G HA3 -0.300 3.467 3.960 -0.321 0.000 0.251 32 G C 0.331 175.233 174.900 0.004 0.000 1.008 32 G CA 0.646 45.747 45.100 0.002 0.000 0.724 32 G HN 0.422 nan 8.290 nan 0.000 0.514 33 K N 0.316 120.721 120.400 0.008 0.000 2.385 33 K HA 0.609 4.737 4.320 -0.321 0.000 0.248 33 K C -2.753 173.857 176.600 0.016 0.000 0.955 33 K CA -2.265 54.029 56.287 0.013 0.000 0.816 33 K CB 2.844 35.354 32.500 0.016 0.000 1.250 33 K HN 0.028 nan 8.250 nan 0.000 0.434 34 P HA -0.004 nan 4.420 nan 0.000 0.269 34 P C -0.009 177.313 177.300 0.036 0.000 1.215 34 P CA -0.352 62.759 63.100 0.020 0.000 0.780 34 P CB 0.638 32.349 31.700 0.018 0.000 0.898 35 V N -1.867 118.066 119.914 0.031 0.000 2.454 35 V HA 0.500 4.428 4.120 -0.321 0.000 0.255 35 V C 1.319 177.437 176.094 0.040 0.000 1.009 35 V CA -0.028 62.304 62.300 0.052 0.000 1.149 35 V CB -0.098 31.746 31.823 0.034 0.000 1.418 35 V HN 0.545 nan 8.190 nan 0.000 0.567 36 A N 0.372 123.210 122.820 0.029 0.000 2.067 36 A HA 0.057 4.185 4.320 -0.321 0.000 0.219 36 A C 1.533 178.975 177.584 -0.237 0.000 1.158 36 A CA 1.438 53.403 52.037 -0.121 0.000 0.661 36 A CB -0.465 18.411 19.000 -0.206 0.000 0.801 36 A HN 0.746 nan 8.150 nan 0.000 0.452 37 Y N -1.151 119.145 120.300 -0.006 0.000 2.458 37 Y HA 0.380 4.735 4.550 -0.325 0.000 0.256 37 Y C 0.761 176.658 175.900 -0.005 0.000 1.159 37 Y CA -0.722 57.376 58.100 -0.005 0.000 1.261 37 Y CB 0.128 38.585 38.460 -0.006 0.000 1.119 37 Y HN 0.209 nan 8.280 nan 0.000 0.524 38 I N 1.519 122.150 120.570 0.102 0.000 2.648 38 I HA -0.030 3.948 4.170 -0.321 0.000 0.284 38 I C -0.181 175.957 176.117 0.035 0.000 1.153 38 I CA 0.377 61.715 61.300 0.064 0.000 1.426 38 I CB 0.473 38.495 38.000 0.037 0.000 1.381 38 I HN 0.056 nan 8.210 nan 0.000 0.571 39 M N 6.832 126.449 119.600 0.029 0.000 2.363 39 M HA 0.339 4.627 4.480 -0.321 0.000 0.343 39 M C -0.264 176.033 176.300 -0.004 0.000 1.165 39 M CA -0.354 54.953 55.300 0.013 0.000 1.046 39 M CB 1.834 34.443 32.600 0.016 0.000 1.648 39 M HN 0.664 nan 8.290 nan 0.000 0.452 40 S N 2.012 117.708 115.700 -0.008 0.000 2.627 40 S HA 0.830 5.108 4.470 -0.321 0.000 0.283 40 S C -1.274 173.324 174.600 -0.003 0.000 1.127 40 S CA -0.861 57.329 58.200 -0.018 0.000 0.863 40 S CB 2.421 65.606 63.200 -0.025 0.000 1.121 40 S HN 0.746 nan 8.310 nan 0.000 0.479 41 N N -0.520 118.179 118.700 -0.002 0.000 2.504 41 N HA 0.366 4.913 4.740 -0.321 0.000 0.268 41 N C -2.416 173.134 175.510 0.068 0.000 1.184 41 N CA -0.513 52.553 53.050 0.028 0.000 0.875 41 N CB 1.572 40.060 38.487 0.002 0.000 1.630 41 N HN 0.795 nan 8.380 nan 0.000 0.486 42 Y N 1.941 122.230 120.300 -0.019 0.000 2.402 42 Y HA 0.468 4.808 4.550 -0.350 0.000 0.332 42 Y C -1.091 174.831 175.900 0.037 0.000 0.960 42 Y CA -0.895 57.203 58.100 -0.003 0.000 1.228 42 Y CB 0.718 39.174 38.460 -0.006 0.000 1.120 42 Y HN 0.429 nan 8.280 nan 0.000 0.491 43 D N 5.697 125.898 120.400 -0.331 0.000 2.454 43 D HA 0.074 4.522 4.640 -0.321 0.000 0.225 43 D C -1.438 174.637 176.300 -0.375 0.000 1.081 43 D CA -0.335 53.490 54.000 -0.292 0.000 0.864 43 D CB -0.012 40.713 40.800 -0.125 0.000 1.040 43 D HN 0.563 nan 8.370 nan 0.000 0.517 44 Y N 3.797 123.724 120.300 -0.621 0.000 2.531 44 Y HA 0.259 4.611 4.550 -0.331 0.000 0.347 44 Y C -0.582 175.213 175.900 -0.175 0.000 1.024 44 Y CA -0.004 57.827 58.100 -0.449 0.000 1.306 44 Y CB 0.498 38.729 38.460 -0.381 0.000 1.149 44 Y HN 0.213 nan 8.280 nan 0.000 0.527 45 Q N 7.141 126.604 119.800 -0.563 0.000 2.607 45 Q HA 0.107 4.254 4.340 -0.321 0.000 0.247 45 Q C 0.761 176.456 176.000 -0.509 0.000 1.033 45 Q CA -0.379 55.170 55.803 -0.423 0.000 0.769 45 Q CB 1.287 29.926 28.738 -0.165 0.000 1.169 45 Q HN 0.920 nan 8.270 nan 0.000 0.508 46 K N -0.104 119.852 120.400 -0.740 0.000 2.209 46 K HA -0.053 4.074 4.320 -0.321 0.000 0.204 46 K C 0.693 177.181 176.600 -0.187 0.000 1.048 46 K CA 1.072 57.055 56.287 -0.506 0.000 0.940 46 K CB 0.334 32.617 32.500 -0.362 0.000 0.729 46 K HN 0.097 nan 8.250 nan 0.000 0.451 47 N N 0.979 119.588 118.700 -0.152 0.000 2.383 47 N HA 0.026 4.573 4.740 -0.321 0.000 0.192 47 N C -0.183 175.299 175.510 -0.048 0.000 1.141 47 N CA -0.102 52.903 53.050 -0.074 0.000 0.851 47 N CB 0.075 38.524 38.487 -0.064 0.000 0.976 47 N HN 0.162 nan 8.380 nan 0.000 0.465 48 L N 1.690 122.890 121.223 -0.039 0.000 2.490 48 L HA 0.083 4.231 4.340 -0.321 0.000 0.274 48 L C 0.107 176.988 176.870 0.019 0.000 1.201 48 L CA 0.458 55.307 54.840 0.015 0.000 0.869 48 L CB 0.285 42.404 42.059 0.100 0.000 1.123 48 L HN -0.050 nan 8.230 nan 0.000 0.484 49 R N 4.348 124.829 120.500 -0.032 0.000 2.803 49 R HA 0.630 4.778 4.340 -0.321 0.000 0.276 49 R C -1.608 174.581 176.300 -0.185 0.000 0.978 49 R CA -0.667 55.384 56.100 -0.082 0.000 0.939 49 R CB 2.030 32.279 30.300 -0.085 0.000 1.179 49 R HN 0.563 nan 8.270 nan 0.000 0.472 50 F N 0.323 119.985 119.950 -0.480 0.000 2.574 50 F HA 0.224 4.580 4.527 -0.285 0.000 0.313 50 F C -0.356 175.219 175.800 -0.375 0.000 1.130 50 F CA -0.708 56.893 58.000 -0.665 0.000 0.936 50 F CB 2.017 40.172 39.000 -1.407 0.000 1.219 50 F HN 0.652 nan 8.300 nan 0.000 0.445 51 S N 3.696 118.823 115.700 -0.955 0.000 3.581 51 S HA -0.058 4.220 4.470 -0.321 0.000 0.354 51 S C 0.989 175.353 174.600 -0.393 0.000 1.059 51 S CA 1.476 59.218 58.200 -0.763 0.000 1.060 51 S CB -1.820 60.787 63.200 -0.988 0.000 0.908 51 S HN 2.341 nan 8.310 nan 0.000 0.475 52 G N -0.761 107.869 108.800 -0.283 0.000 2.157 52 G HA2 -0.193 3.574 3.960 -0.321 0.000 0.248 52 G HA3 -0.193 3.574 3.960 -0.321 0.000 0.248 52 G C -0.078 174.748 174.900 -0.124 0.000 0.979 52 G CA 0.539 45.534 45.100 -0.176 0.000 0.650 52 G HN 1.643 nan 8.290 nan 0.000 0.529 53 S N -0.847 114.781 115.700 -0.121 0.000 2.536 53 S HA 0.611 4.889 4.470 -0.321 0.000 0.287 53 S C 0.349 174.932 174.600 -0.028 0.000 1.101 53 S CA 0.129 58.293 58.200 -0.059 0.000 0.950 53 S CB 1.592 64.768 63.200 -0.041 0.000 1.056 53 S HN 0.388 nan 8.310 nan 0.000 0.481 54 N N 2.554 121.253 118.700 -0.002 0.000 2.314 54 N HA 0.130 4.677 4.740 -0.321 0.000 0.200 54 N C -0.031 175.517 175.510 0.063 0.000 1.135 54 N CA -0.030 53.034 53.050 0.024 0.000 0.835 54 N CB 0.176 38.669 38.487 0.010 0.000 0.989 54 N HN 0.573 nan 8.380 nan 0.000 0.478 55 E N -0.305 119.938 120.200 0.072 0.000 2.391 55 E HA 0.161 4.319 4.350 -0.321 0.000 0.255 55 E C 0.439 177.132 176.600 0.156 0.000 1.187 55 E CA -0.230 56.230 56.400 0.100 0.000 0.941 55 E CB 0.122 29.877 29.700 0.091 0.000 1.010 55 E HN 0.296 nan 8.360 nan 0.000 0.458 56 G N 0.694 109.586 108.800 0.153 0.000 2.265 56 G HA2 0.084 3.852 3.960 -0.321 0.000 0.240 56 G HA3 0.084 3.852 3.960 -0.321 0.000 0.240 56 G C -0.857 174.194 174.900 0.252 0.000 1.270 56 G CA 0.469 45.676 45.100 0.179 0.000 0.901 56 G HN 0.388 nan 8.290 nan 0.000 0.507 57 Y N 1.263 121.616 120.300 0.088 0.000 2.521 57 Y HA 0.482 4.874 4.550 -0.263 0.000 0.332 57 Y C -0.910 175.026 175.900 0.060 0.000 1.121 57 Y CA -1.604 56.532 58.100 0.060 0.000 1.037 57 Y CB 1.178 39.678 38.460 0.067 0.000 1.330 57 Y HN 0.663 nan 8.280 nan 0.000 0.452 58 C N 6.308 125.170 119.300 -0.731 0.000 2.396 58 C HA 0.600 4.868 4.460 -0.321 0.000 0.321 58 C C -1.120 173.390 174.990 -0.800 0.000 1.233 58 C CA -0.843 57.837 59.018 -0.564 0.000 1.440 58 C CB 0.204 27.806 27.740 -0.230 0.000 2.110 58 C HN 0.666 nan 8.230 nan 0.000 0.473 59 F N 3.721 123.291 119.950 -0.634 0.000 2.427 59 F HA 0.744 5.179 4.527 -0.153 0.000 0.346 59 F C -0.621 175.060 175.800 -0.198 0.000 1.120 59 F CA -1.116 56.690 58.000 -0.324 0.000 1.033 59 F CB 1.076 40.051 39.000 -0.041 0.000 1.126 59 F HN 0.374 nan 8.300 nan 0.000 0.462 60 V N 7.378 127.003 119.914 -0.480 0.000 2.409 60 V HA 0.507 4.434 4.120 -0.321 0.000 0.291 60 V C -0.444 175.137 176.094 -0.856 0.000 1.020 60 V CA -0.832 61.118 62.300 -0.583 0.000 0.848 60 V CB 1.565 33.161 31.823 -0.378 0.000 0.990 60 V HN 0.748 nan 8.190 nan 0.000 0.430 61 R N 4.516 124.506 120.500 -0.851 0.000 2.437 61 R HA 0.742 4.890 4.340 -0.321 0.000 0.310 61 R C -1.829 174.204 176.300 -0.445 0.000 0.955 61 R CA -0.623 55.044 56.100 -0.722 0.000 0.851 61 R CB 1.261 31.125 30.300 -0.726 0.000 1.161 61 R HN 0.630 nan 8.270 nan 0.000 0.446 62 L N 3.398 124.367 121.223 -0.422 0.000 2.333 62 L HA 0.472 4.620 4.340 -0.321 0.000 0.280 62 L C -0.588 176.214 176.870 -0.114 0.000 1.004 62 L CA -0.219 54.459 54.840 -0.271 0.000 0.820 62 L CB 2.397 44.251 42.059 -0.342 0.000 1.247 62 L HN 0.664 nan 8.230 nan 0.000 0.416 63 T N 0.795 115.314 114.554 -0.059 0.000 2.812 63 T HA 0.350 4.507 4.350 -0.321 0.000 0.282 63 T C 0.155 174.861 174.700 0.009 0.000 0.990 63 T CA -0.714 61.378 62.100 -0.012 0.000 0.960 63 T CB 1.404 70.259 68.868 -0.021 0.000 0.948 63 T HN 0.547 nan 8.240 nan 0.000 0.438 64 S N 1.747 117.463 115.700 0.027 0.000 3.706 64 S HA -0.142 4.135 4.470 -0.321 0.000 0.363 64 S C 0.202 174.814 174.600 0.019 0.000 0.999 64 S CA 0.113 58.324 58.200 0.018 0.000 1.143 64 S CB -1.620 61.582 63.200 0.003 0.000 0.902 64 S HN 0.692 nan 8.310 nan 0.000 0.476 65 I N 1.916 122.510 120.570 0.038 0.000 2.297 65 I HA 0.348 4.326 4.170 -0.321 0.000 0.291 65 I C 1.199 177.334 176.117 0.030 0.000 1.033 65 I CA -0.330 60.994 61.300 0.040 0.000 1.253 65 I CB 1.034 39.071 38.000 0.061 0.000 1.396 65 I HN 0.387 nan 8.210 nan 0.000 0.476 66 G N 3.743 112.550 108.800 0.012 0.000 2.340 66 G HA2 0.367 4.135 3.960 -0.321 0.000 0.245 66 G HA3 0.367 4.135 3.960 -0.321 0.000 0.245 66 G C 0.964 175.867 174.900 0.004 0.000 1.294 66 G CA 0.572 45.672 45.100 -0.000 0.000 0.896 66 G HN 1.069 nan 8.290 nan 0.000 0.522 67 G N 1.383 110.179 108.800 -0.006 0.000 2.194 67 G HA2 -0.241 3.526 3.960 -0.321 0.000 0.236 67 G HA3 -0.241 3.526 3.960 -0.321 0.000 0.236 67 G C 0.380 175.267 174.900 -0.022 0.000 0.987 67 G CA 0.087 45.180 45.100 -0.012 0.000 0.635 67 G HN 0.671 nan 8.290 nan 0.000 0.520 68 I N 2.391 122.951 120.570 -0.016 0.000 2.441 68 I HA 0.464 4.442 4.170 -0.321 0.000 0.287 68 I C 0.465 176.522 176.117 -0.101 0.000 1.049 68 I CA -0.426 60.843 61.300 -0.052 0.000 1.381 68 I CB 0.519 38.523 38.000 0.007 0.000 1.409 68 I HN 0.624 nan 8.210 nan 0.000 0.523 69 N N 4.700 123.307 118.700 -0.156 0.000 3.277 69 N HA 0.356 4.904 4.740 -0.321 0.000 0.278 69 N C 0.204 175.605 175.510 -0.182 0.000 1.544 69 N CA -0.879 52.086 53.050 -0.142 0.000 0.869 69 N CB 0.754 39.193 38.487 -0.081 0.000 1.584 69 N HN 0.229 nan 8.380 nan 0.000 0.564 70 R N -0.535 119.884 120.500 -0.135 0.000 2.170 70 R HA -0.119 4.028 4.340 -0.321 0.000 0.242 70 R C 1.217 177.452 176.300 -0.109 0.000 1.145 70 R CA 1.884 57.910 56.100 -0.124 0.000 0.984 70 R CB -0.517 29.738 30.300 -0.075 0.000 0.869 70 R HN 0.761 nan 8.270 nan 0.000 0.455 71 S N 0.711 116.355 115.700 -0.092 0.000 2.527 71 S HA -0.035 4.243 4.470 -0.321 0.000 0.222 71 S C 1.083 175.635 174.600 -0.081 0.000 0.985 71 S CA 0.899 59.056 58.200 -0.072 0.000 0.921 71 S CB 0.017 63.186 63.200 -0.053 0.000 0.772 71 S HN 0.482 nan 8.310 nan 0.000 0.529 72 N N 0.818 119.448 118.700 -0.117 0.000 2.113 72 N HA 0.041 4.589 4.740 -0.321 0.000 0.223 72 N C 0.672 176.075 175.510 -0.178 0.000 1.310 72 N CA 0.407 53.390 53.050 -0.112 0.000 0.896 72 N CB -0.838 37.601 38.487 -0.080 0.000 1.097 72 N HN 0.407 nan 8.380 nan 0.000 0.507 73 N N 0.264 118.773 118.700 -0.318 0.000 2.270 73 N HA -0.026 4.521 4.740 -0.321 0.000 0.181 73 N C 1.447 176.757 175.510 -0.334 0.000 1.016 73 N CA 1.378 54.041 53.050 -0.645 0.000 0.870 73 N CB -0.675 37.023 38.487 -1.315 0.000 0.979 73 N HN 0.182 nan 8.380 nan 0.000 0.431 74 S N 0.103 115.696 115.700 -0.178 0.000 2.356 74 S HA 0.014 4.292 4.470 -0.321 0.000 0.223 74 S C 1.656 176.253 174.600 -0.004 0.000 1.032 74 S CA 0.648 58.820 58.200 -0.046 0.000 1.005 74 S CB -0.489 62.690 63.200 -0.035 0.000 0.867 74 S HN 0.356 nan 8.310 nan 0.000 0.449 75 L N 1.298 122.506 121.223 -0.024 0.000 2.083 75 L HA 0.033 4.181 4.340 -0.321 0.000 0.209 75 L C 2.062 178.947 176.870 0.025 0.000 1.083 75 L CA 1.496 56.335 54.840 -0.001 0.000 0.752 75 L CB -0.604 41.447 42.059 -0.013 0.000 0.899 75 L HN 0.393 nan 8.230 nan 0.000 0.433 76 L N -0.113 121.133 121.223 0.038 0.000 2.056 76 L HA -0.021 4.126 4.340 -0.321 0.000 0.207 76 L C 2.521 179.482 176.870 0.152 0.000 1.078 76 L CA 1.986 56.887 54.840 0.101 0.000 0.749 76 L CB -1.150 41.006 42.059 0.161 0.000 0.901 76 L HN 0.282 nan 8.230 nan 0.000 0.433 77 A N -0.838 122.113 122.820 0.219 0.000 1.933 77 A HA -0.261 3.867 4.320 -0.321 0.000 0.218 77 A C 2.118 179.745 177.584 0.073 0.000 1.175 77 A CA 1.805 53.944 52.037 0.170 0.000 0.628 77 A CB -0.897 18.243 19.000 0.233 0.000 0.814 77 A HN 0.574 nan 8.150 nan 0.000 0.444 78 D N -0.196 120.240 120.400 0.061 0.000 2.084 78 D HA -0.152 4.296 4.640 -0.321 0.000 0.194 78 D C 1.904 178.223 176.300 0.031 0.000 0.990 78 D CA 1.585 55.608 54.000 0.039 0.000 0.826 78 D CB -0.213 40.605 40.800 0.031 0.000 0.971 78 D HN 0.457 nan 8.370 nan 0.000 0.453 79 K N -0.114 120.305 120.400 0.032 0.000 2.057 79 K HA -0.090 4.038 4.320 -0.321 0.000 0.207 79 K C 2.464 179.074 176.600 0.016 0.000 1.049 79 K CA 0.925 57.226 56.287 0.024 0.000 0.931 79 K CB -0.106 32.408 32.500 0.023 0.000 0.714 79 K HN 0.273 nan 8.250 nan 0.000 0.440 80 I N 0.972 121.548 120.570 0.011 0.000 2.226 80 I HA -0.270 3.708 4.170 -0.321 0.000 0.245 80 I C 2.205 178.312 176.117 -0.016 0.000 1.100 80 I CA 1.227 62.517 61.300 -0.017 0.000 1.374 80 I CB -0.501 37.470 38.000 -0.047 0.000 1.057 80 I HN 0.189 nan 8.210 nan 0.000 0.413 81 T N 0.925 115.477 114.554 -0.004 0.000 2.665 81 T HA -0.212 3.946 4.350 -0.321 0.000 0.268 81 T C 1.903 176.613 174.700 0.016 0.000 1.035 81 T CA 1.369 63.471 62.100 0.003 0.000 1.151 81 T CB -0.165 68.712 68.868 0.015 0.000 0.862 81 T HN 0.325 nan 8.240 nan 0.000 0.438 82 K N 0.513 120.927 120.400 0.023 0.000 2.026 82 K HA 0.015 4.142 4.320 -0.321 0.000 0.208 82 K C 2.318 178.947 176.600 0.049 0.000 1.048 82 K CA 1.146 57.452 56.287 0.031 0.000 0.929 82 K CB -0.453 32.064 32.500 0.028 0.000 0.713 82 K HN 0.354 nan 8.250 nan 0.000 0.439 83 I N 1.451 122.051 120.570 0.050 0.000 2.163 83 I HA -0.310 3.668 4.170 -0.321 0.000 0.243 83 I C 2.339 178.521 176.117 0.110 0.000 1.085 83 I CA 1.349 62.703 61.300 0.091 0.000 1.347 83 I CB -0.313 37.694 38.000 0.012 0.000 1.044 83 I HN 0.095 nan 8.210 nan 0.000 0.408 84 L N 0.184 121.431 121.223 0.039 0.000 2.093 84 L HA -0.164 3.983 4.340 -0.321 0.000 0.208 84 L C 2.813 179.714 176.870 0.053 0.000 1.085 84 L CA 1.552 56.412 54.840 0.033 0.000 0.755 84 L CB -0.687 41.365 42.059 -0.011 0.000 0.904 84 L HN 0.370 nan 8.230 nan 0.000 0.435 85 S N -0.230 115.495 115.700 0.042 0.000 2.383 85 S HA -0.200 4.078 4.470 -0.321 0.000 0.227 85 S C 1.758 176.378 174.600 0.033 0.000 1.026 85 S CA 1.396 59.617 58.200 0.037 0.000 0.981 85 S CB -0.546 62.673 63.200 0.031 0.000 0.818 85 S HN 0.440 nan 8.310 nan 0.000 0.472 86 N N 1.755 120.478 118.700 0.039 0.000 2.039 86 N HA -0.169 4.379 4.740 -0.321 0.000 0.193 86 N C 1.873 177.356 175.510 -0.045 0.000 1.044 86 N CA 2.137 55.182 53.050 -0.009 0.000 0.847 86 N CB -0.683 37.796 38.487 -0.013 0.000 1.030 86 N HN 0.602 nan 8.380 nan 0.000 0.422 87 H N -1.334 117.721 119.070 -0.025 0.000 2.436 87 H HA 0.077 4.446 4.556 -0.312 0.000 0.294 87 H C 0.850 176.156 175.328 -0.037 0.000 1.048 87 H CA 0.883 56.908 56.048 -0.037 0.000 1.353 87 H CB 0.432 30.162 29.762 -0.053 0.000 1.414 87 H HN 0.200 nan 8.280 nan 0.000 0.536 88 L N 0.024 121.308 121.223 0.101 0.000 2.640 88 L HA 0.110 4.257 4.340 -0.321 0.000 0.230 88 L C 0.981 177.878 176.870 0.046 0.000 1.123 88 L CA 0.328 55.202 54.840 0.058 0.000 0.900 88 L CB 0.299 42.391 42.059 0.055 0.000 1.146 88 L HN -0.029 nan 8.230 nan 0.000 0.484 89 S N -0.871 114.850 115.700 0.036 0.000 3.533 89 S HA -0.172 4.105 4.470 -0.321 0.000 0.347 89 S C 0.386 175.014 174.600 0.046 0.000 1.101 89 S CA 0.815 59.035 58.200 0.033 0.000 1.009 89 S CB -1.809 61.407 63.200 0.026 0.000 0.916 89 S HN 0.249 nan 8.310 nan 0.000 0.496 90 V N 1.344 121.287 119.914 0.049 0.000 2.649 90 V HA 0.311 4.238 4.120 -0.321 0.000 0.292 90 V C 0.618 176.747 176.094 0.058 0.000 1.055 90 V CA -0.506 61.830 62.300 0.059 0.000 1.023 90 V CB 1.118 32.967 31.823 0.044 0.000 0.992 90 V HN 0.376 nan 8.190 nan 0.000 0.480 91 K N 6.738 127.183 120.400 0.076 0.000 2.401 91 K HA 0.192 4.320 4.320 -0.321 0.000 0.278 91 K C -1.782 174.863 176.600 0.076 0.000 1.018 91 K CA -1.047 55.286 56.287 0.076 0.000 0.981 91 K CB 0.538 33.094 32.500 0.093 0.000 0.933 91 K HN 0.490 nan 8.250 nan 0.000 0.477 92 P HA -0.250 nan 4.420 nan 0.000 0.216 92 P C 0.815 178.171 177.300 0.094 0.000 1.154 92 P CA 1.494 64.633 63.100 0.065 0.000 0.865 92 P CB 0.087 31.822 31.700 0.059 0.000 0.789 93 R N -0.467 120.106 120.500 0.121 0.000 2.316 93 R HA 0.041 4.188 4.340 -0.321 0.000 0.202 93 R C 1.229 177.675 176.300 0.244 0.000 1.029 93 R CA 0.769 56.972 56.100 0.172 0.000 1.018 93 R CB -0.362 30.035 30.300 0.161 0.000 0.888 93 R HN 0.116 nan 8.270 nan 0.000 0.471 94 R N 1.099 121.723 120.500 0.207 0.000 2.694 94 R HA 0.275 4.423 4.340 -0.321 0.000 0.334 94 R C -1.045 175.297 176.300 0.071 0.000 1.143 94 R CA -0.212 56.056 56.100 0.279 0.000 1.073 94 R CB 1.404 31.907 30.300 0.338 0.000 1.366 94 R HN -0.027 nan 8.270 nan 0.000 0.577 95 V N 0.974 120.890 119.914 0.004 0.000 2.540 95 V HA 0.329 4.257 4.120 -0.321 0.000 0.302 95 V C -1.173 174.914 176.094 -0.011 0.000 1.035 95 V CA -0.980 61.253 62.300 -0.110 0.000 0.873 95 V CB 1.778 33.569 31.823 -0.053 0.000 0.992 95 V HN 0.145 nan 8.190 nan 0.000 0.428 96 Y N 5.457 125.628 120.300 -0.215 0.000 2.386 96 Y HA 0.733 5.090 4.550 -0.321 0.000 0.334 96 Y C -0.942 174.980 175.900 0.037 0.000 1.002 96 Y CA -0.913 57.159 58.100 -0.046 0.000 1.068 96 Y CB 1.624 40.053 38.460 -0.052 0.000 1.203 96 Y HN 0.566 nan 8.280 nan 0.000 0.443 97 I N 5.738 126.062 120.570 -0.411 0.000 2.436 97 I HA 0.401 4.379 4.170 -0.321 0.000 0.289 97 I C -0.895 174.901 176.117 -0.535 0.000 1.010 97 I CA -0.734 60.309 61.300 -0.429 0.000 1.098 97 I CB 2.072 39.886 38.000 -0.310 0.000 1.266 97 I HN 0.620 nan 8.210 nan 0.000 0.434 98 E N 5.977 125.873 120.200 -0.508 0.000 2.222 98 E HA 0.539 4.696 4.350 -0.321 0.000 0.267 98 E C -1.768 174.580 176.600 -0.420 0.000 0.884 98 E CA -0.598 55.628 56.400 -0.291 0.000 0.764 98 E CB 1.641 31.352 29.700 0.017 0.000 1.169 98 E HN 0.354 nan 8.360 nan 0.000 0.413 99 F N 3.086 122.995 119.950 -0.069 0.000 2.444 99 F HA 0.505 4.897 4.527 -0.225 0.000 0.342 99 F C 0.184 175.973 175.800 -0.019 0.000 1.121 99 F CA -0.827 57.141 58.000 -0.053 0.000 0.997 99 F CB 1.563 40.534 39.000 -0.048 0.000 1.130 99 F HN 0.203 nan 8.300 nan 0.000 0.454 100 R N 2.010 122.587 120.500 0.129 0.000 2.480 100 R HA 0.311 4.459 4.340 -0.321 0.000 0.306 100 R C -1.534 174.813 176.300 0.078 0.000 0.958 100 R CA -0.849 55.306 56.100 0.091 0.000 0.861 100 R CB 2.234 32.569 30.300 0.058 0.000 1.171 100 R HN 0.542 nan 8.270 nan 0.000 0.445 101 D N 3.048 123.488 120.400 0.066 0.000 2.381 101 D HA 0.297 4.745 4.640 -0.321 0.000 0.235 101 D C -0.595 175.724 176.300 0.031 0.000 1.068 101 D CA -0.185 53.842 54.000 0.045 0.000 0.832 101 D CB 1.334 42.156 40.800 0.037 0.000 1.101 101 D HN 0.452 nan 8.370 nan 0.000 0.515 107 F N -2.757 117.169 119.950 -0.040 0.000 2.650 107 F HA 1.061 5.396 4.527 -0.319 0.000 0.320 107 F C -0.861 174.847 175.800 -0.152 0.000 1.091 107 F CA -1.198 56.724 58.000 -0.130 0.000 0.962 107 F CB 1.340 40.228 39.000 -0.186 0.000 1.363 107 F HN 0.866 nan 8.300 nan 0.000 0.482 108 A N 0.649 123.386 122.820 -0.138 0.000 2.587 108 A HA 0.853 4.980 4.320 -0.321 0.000 0.293 108 A C -2.228 175.149 177.584 -0.345 0.000 1.087 108 A CA -0.701 51.259 52.037 -0.128 0.000 0.692 108 A CB 1.251 20.226 19.000 -0.042 0.000 1.291 108 A HN 0.697 nan 8.150 nan 0.000 0.407 109 F N 0.548 120.590 119.950 0.154 0.000 2.561 109 F HA 0.593 4.928 4.527 -0.321 0.000 0.313 109 F C 0.606 176.486 175.800 0.132 0.000 1.126 109 F CA -0.378 57.720 58.000 0.164 0.000 0.918 109 F CB 2.556 41.758 39.000 0.336 0.000 1.199 109 F HN 0.553 nan 8.300 nan 0.000 0.444 110 S N 1.219 117.039 115.700 0.200 0.000 2.554 110 S HA 0.459 4.737 4.470 -0.321 0.000 0.278 110 S C 1.178 175.835 174.600 0.095 0.000 1.242 110 S CA -0.002 58.281 58.200 0.138 0.000 1.051 110 S CB 1.397 64.647 63.200 0.084 0.000 0.986 110 S HN 0.894 nan 8.310 nan 0.000 0.502 111 G N 2.156 111.052 108.800 0.160 0.000 2.471 111 G HA2 -0.164 3.604 3.960 -0.321 0.000 0.219 111 G HA3 -0.164 3.604 3.960 -0.321 0.000 0.219 111 G C 1.558 176.512 174.900 0.089 0.000 1.125 111 G CA 0.834 46.073 45.100 0.232 0.000 0.775 111 G HN 1.082 nan 8.290 nan 0.000 0.548 112 S N 0.439 116.144 115.700 0.008 0.000 2.500 112 S HA 0.012 4.289 4.470 -0.321 0.000 0.239 112 S C 2.143 176.666 174.600 -0.128 0.000 0.989 112 S CA 0.671 58.852 58.200 -0.032 0.000 0.951 112 S CB -0.317 62.872 63.200 -0.019 0.000 0.759 112 S HN 0.320 nan 8.310 nan 0.000 0.523 113 L N -1.071 119.949 121.223 -0.338 0.000 2.362 113 L HA 0.076 4.224 4.340 -0.321 0.000 0.219 113 L C 1.602 178.176 176.870 -0.493 0.000 1.134 113 L CA 0.946 55.455 54.840 -0.551 0.000 0.807 113 L CB -0.393 41.087 42.059 -0.965 0.000 0.927 113 L HN 0.323 nan 8.230 nan 0.000 0.447 114 F N -1.414 118.564 119.950 0.046 0.000 2.619 114 F HA 0.464 4.798 4.527 -0.322 0.000 0.281 114 F C 1.159 176.971 175.800 0.019 0.000 1.065 114 F CA -0.007 58.007 58.000 0.025 0.000 1.304 114 F CB -0.063 38.945 39.000 0.012 0.000 1.059 114 F HN -0.104 nan 8.300 nan 0.000 0.648 115 G N 0.000 108.904 108.800 0.174 0.000 5.446 115 G HA2 0.000 3.768 3.960 -0.321 0.000 0.244 115 G HA3 0.000 3.768 3.960 -0.321 0.000 0.244 115 G CA 0.000 nan 45.100 nan 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925