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 3nym_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXETLNDIXK ILINVGLYQG FDLTDPKVSE EVNHETANXX WIXDYTSDGN DATA SEQUENCE WDNEFKEDLX NFLDYXEVCQ LALNDXNFXI ASNSLFXAXI YAGNLSLIFD DATA SEQUENCE SIKTDISTLL SAEYKKNSFS WPSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 T N -2.313 112.248 114.554 0.012 0.000 2.907 3 T HA 0.524 4.881 4.350 0.012 0.000 0.290 3 T C 1.028 175.748 174.700 0.033 0.000 1.066 3 T CA -0.784 61.327 62.100 0.018 0.000 1.012 3 T CB 1.397 70.272 68.868 0.012 0.000 1.184 3 T HN -0.026 nan 8.240 nan 0.000 0.522 4 L N 0.671 121.931 121.223 0.062 0.000 2.141 4 L HA -0.015 4.332 4.340 0.012 0.000 0.209 4 L C 2.441 179.337 176.870 0.043 0.000 1.094 4 L CA 0.853 55.783 54.840 0.150 0.000 0.763 4 L CB -0.635 41.567 42.059 0.239 0.000 0.908 4 L HN 0.626 nan 8.230 nan 0.000 0.437 5 N N 0.105 118.772 118.700 -0.056 0.000 2.244 5 N HA -0.166 4.581 4.740 0.012 0.000 0.183 5 N C 1.393 176.775 175.510 -0.214 0.000 1.016 5 N CA 1.140 54.047 53.050 -0.238 0.000 0.866 5 N CB -0.303 38.089 38.487 -0.159 0.000 0.980 5 N HN 0.290 nan 8.380 nan 0.000 0.430 6 D N 0.929 121.269 120.400 -0.100 0.000 2.123 6 D HA -0.054 4.593 4.640 0.012 0.000 0.196 6 D C 1.203 177.465 176.300 -0.064 0.000 0.992 6 D CA 0.513 54.472 54.000 -0.067 0.000 0.833 6 D CB -0.090 40.696 40.800 -0.023 0.000 0.954 6 D HN 0.270 nan 8.370 nan 0.000 0.455 10 I N 2.117 122.681 120.570 -0.011 0.000 2.353 10 I HA -0.191 3.986 4.170 0.012 0.000 0.248 10 I C 2.099 178.250 176.117 0.057 0.000 1.119 10 I CA 1.262 62.582 61.300 0.034 0.000 1.417 10 I CB -0.122 37.911 38.000 0.054 0.000 1.078 10 I HN 0.090 nan 8.210 nan 0.000 0.421 11 L N 0.384 121.658 121.223 0.085 0.000 2.083 11 L HA -0.198 4.149 4.340 0.012 0.000 0.209 11 L C 2.535 179.395 176.870 -0.016 0.000 1.083 11 L CA 1.418 56.327 54.840 0.116 0.000 0.752 11 L CB -0.475 41.756 42.059 0.287 0.000 0.899 11 L HN 0.209 nan 8.230 nan 0.000 0.433 12 I N 0.107 120.652 120.570 -0.041 0.000 2.208 12 I HA -0.311 3.867 4.170 0.012 0.000 0.245 12 I C 2.244 178.270 176.117 -0.152 0.000 1.097 12 I CA 1.166 62.383 61.300 -0.139 0.000 1.363 12 I CB -0.441 37.508 38.000 -0.086 0.000 1.051 12 I HN 0.350 nan 8.210 nan 0.000 0.413 13 N N 0.550 119.202 118.700 -0.079 0.000 2.104 13 N HA -0.138 4.609 4.740 0.012 0.000 0.190 13 N C 1.923 177.431 175.510 -0.005 0.000 1.024 13 N CA 1.224 54.240 53.050 -0.057 0.000 0.853 13 N CB -0.592 37.914 38.487 0.031 0.000 1.008 13 N HN 0.181 nan 8.380 nan 0.000 0.424 14 V N 0.848 120.781 119.914 0.032 0.000 2.343 14 V HA -0.160 3.967 4.120 0.012 0.000 0.247 14 V C 2.457 178.426 176.094 -0.210 0.000 1.051 14 V CA 2.007 64.332 62.300 0.043 0.000 1.036 14 V CB -1.299 30.610 31.823 0.142 0.000 0.654 14 V HN 0.350 nan 8.190 nan 0.000 0.451 15 G N -0.098 108.504 108.800 -0.330 0.000 2.440 15 G HA2 -0.232 3.735 3.960 0.012 0.000 0.218 15 G HA3 -0.232 3.735 3.960 0.012 0.000 0.218 15 G C 1.577 175.882 174.900 -0.992 0.000 1.154 15 G CA 1.021 45.633 45.100 -0.814 0.000 0.767 15 G HN 0.485 nan 8.290 nan 0.000 0.552 16 L N -1.089 119.784 121.223 -0.583 0.000 2.131 16 L HA -0.061 4.286 4.340 0.012 0.000 0.210 16 L C 2.605 179.147 176.870 -0.546 0.000 1.092 16 L CA 0.738 55.265 54.840 -0.522 0.000 0.759 16 L CB -0.448 41.357 42.059 -0.422 0.000 0.903 16 L HN 0.168 nan 8.230 nan 0.000 0.435 17 Y N 0.339 120.352 120.300 -0.477 0.000 2.333 17 Y HA -0.226 4.331 4.550 0.012 0.000 0.290 17 Y C 2.388 177.913 175.900 -0.626 0.000 1.144 17 Y CA 1.134 58.938 58.100 -0.494 0.000 1.228 17 Y CB -0.270 37.838 38.460 -0.587 0.000 0.985 17 Y HN 0.285 nan 8.280 nan 0.000 0.542 18 Q N -0.972 118.430 119.800 -0.663 0.000 2.320 18 Q HA 0.204 4.551 4.340 0.012 0.000 0.201 18 Q C 1.341 177.183 176.000 -0.263 0.000 0.910 18 Q CA 0.517 56.014 55.803 -0.510 0.000 0.946 18 Q CB 0.508 28.948 28.738 -0.496 0.000 1.062 18 Q HN 0.558 nan 8.270 nan 0.000 0.503 19 G N 1.461 110.072 108.800 -0.314 0.000 2.141 19 G HA2 -0.259 3.708 3.960 0.012 0.000 0.242 19 G HA3 -0.259 3.708 3.960 0.012 0.000 0.242 19 G C -0.238 174.656 174.900 -0.011 0.000 0.982 19 G CA 0.276 45.308 45.100 -0.113 0.000 0.662 19 G HN 0.390 nan 8.290 nan 0.000 0.527 20 F N -1.054 118.851 119.950 -0.074 0.000 2.613 20 F HA 0.811 5.345 4.527 0.012 0.000 0.314 20 F C -0.860 174.856 175.800 -0.141 0.000 1.075 20 F CA -2.346 55.608 58.000 -0.078 0.000 0.945 20 F CB 1.636 40.619 39.000 -0.028 0.000 1.310 20 F HN -0.051 nan 8.300 nan 0.000 0.467 21 D N 2.496 122.961 120.400 0.109 0.000 2.461 21 D HA 0.308 4.955 4.640 0.012 0.000 0.240 21 D C 0.467 176.757 176.300 -0.017 0.000 1.094 21 D CA -0.309 53.678 54.000 -0.022 0.000 0.868 21 D CB 1.215 41.993 40.800 -0.036 0.000 1.062 21 D HN 0.748 nan 8.370 nan 0.000 0.530 22 L N 2.378 123.538 121.223 -0.105 0.000 2.362 22 L HA -0.106 4.241 4.340 0.012 0.000 0.219 22 L C 2.316 179.142 176.870 -0.074 0.000 1.134 22 L CA 1.364 56.062 54.840 -0.237 0.000 0.807 22 L CB -0.350 41.331 42.059 -0.630 0.000 0.927 22 L HN 0.487 nan 8.230 nan 0.000 0.447 23 T N -4.284 110.250 114.554 -0.034 0.000 3.072 23 T HA -0.124 4.233 4.350 0.012 0.000 0.266 23 T C 0.771 175.477 174.700 0.011 0.000 1.127 23 T CA 0.109 62.216 62.100 0.010 0.000 1.107 23 T CB -0.325 68.537 68.868 -0.011 0.000 0.910 23 T HN 0.097 nan 8.240 nan 0.000 0.513 24 D N 2.482 122.881 120.400 -0.002 0.000 2.325 24 D HA 0.253 4.901 4.640 0.012 0.000 0.251 24 D C -1.710 174.599 176.300 0.015 0.000 1.196 24 D CA -2.759 51.245 54.000 0.006 0.000 0.866 24 D CB 1.713 42.516 40.800 0.004 0.000 1.101 24 D HN -0.014 nan 8.370 nan 0.000 0.476 25 P HA -0.192 nan 4.420 nan 0.000 0.216 25 P C 0.953 178.271 177.300 0.030 0.000 1.150 25 P CA 1.766 64.887 63.100 0.035 0.000 0.843 25 P CB 0.015 31.733 31.700 0.031 0.000 0.787 26 K N -1.057 119.356 120.400 0.021 0.000 2.439 26 K HA -0.004 4.324 4.320 0.012 0.000 0.197 26 K C 1.740 178.348 176.600 0.013 0.000 1.041 26 K CA 0.774 57.073 56.287 0.020 0.000 0.970 26 K CB -0.620 31.891 32.500 0.019 0.000 0.773 26 K HN 0.035 nan 8.250 nan 0.000 0.479 27 V N 1.167 121.084 119.914 0.006 0.000 2.521 27 V HA -0.128 3.999 4.120 0.012 0.000 0.239 27 V C 2.132 178.234 176.094 0.012 0.000 1.053 27 V CA 1.649 63.940 62.300 -0.016 0.000 1.073 27 V CB 0.426 32.229 31.823 -0.033 0.000 0.746 27 V HN 0.607 nan 8.190 nan 0.000 0.476 28 S N -0.717 114.988 115.700 0.008 0.000 2.461 28 S HA 0.016 4.494 4.470 0.012 0.000 0.228 28 S C 1.350 176.062 174.600 0.186 0.000 1.005 28 S CA 0.944 59.193 58.200 0.081 0.000 0.942 28 S CB -0.270 62.967 63.200 0.060 0.000 0.776 28 S HN 0.759 nan 8.310 nan 0.000 0.514 29 E N 1.026 121.288 120.200 0.103 0.000 2.465 29 E HA 0.201 4.559 4.350 0.012 0.000 0.195 29 E C -0.034 176.582 176.600 0.026 0.000 1.028 29 E CA -0.211 56.234 56.400 0.077 0.000 0.899 29 E CB 0.303 30.037 29.700 0.056 0.000 1.032 29 E HN 0.658 nan 8.360 nan 0.000 0.468 30 E N 1.355 121.561 120.200 0.010 0.000 2.338 30 E HA 0.129 4.486 4.350 0.012 0.000 0.272 30 E C -0.468 176.035 176.600 -0.161 0.000 1.029 30 E CA -0.433 55.925 56.400 -0.069 0.000 0.872 30 E CB 0.927 30.582 29.700 -0.075 0.000 1.015 30 E HN -0.161 nan 8.360 nan 0.000 0.417 31 V N 4.447 124.211 119.914 -0.249 0.000 2.686 31 V HA 0.000 4.127 4.120 0.012 0.000 0.295 31 V C 0.610 176.405 176.094 -0.498 0.000 1.055 31 V CA -0.557 61.541 62.300 -0.337 0.000 1.050 31 V CB 1.129 32.740 31.823 -0.354 0.000 0.984 31 V HN 0.687 nan 8.190 nan 0.000 0.482 32 N N 2.351 120.854 118.700 -0.328 0.000 2.402 32 N HA 0.086 4.833 4.740 0.012 0.000 0.252 32 N C 0.837 176.230 175.510 -0.194 0.000 1.118 32 N CA 0.044 52.956 53.050 -0.230 0.000 0.945 32 N CB 0.408 38.843 38.487 -0.087 0.000 1.147 32 N HN 0.663 nan 8.380 nan 0.000 0.495 33 H N 1.988 121.045 119.070 -0.020 0.000 2.456 33 H HA -0.023 4.540 4.556 0.012 0.000 0.296 33 H C 1.142 176.467 175.328 -0.004 0.000 1.079 33 H CA 1.335 57.376 56.048 -0.012 0.000 1.322 33 H CB 0.498 30.255 29.762 -0.009 0.000 1.388 33 H HN 0.664 nan 8.280 nan 0.000 0.538 34 E N -0.181 120.085 120.200 0.109 0.000 2.150 34 E HA -0.110 4.247 4.350 0.012 0.000 0.193 34 E C 1.707 178.325 176.600 0.031 0.000 0.985 34 E CA 1.635 58.073 56.400 0.063 0.000 0.814 34 E CB 0.095 29.829 29.700 0.056 0.000 0.752 34 E HN 0.613 nan 8.360 nan 0.000 0.466 35 T N -3.341 111.220 114.554 0.012 0.000 3.054 35 T HA 0.482 4.839 4.350 0.012 0.000 0.255 35 T C 1.158 175.848 174.700 -0.016 0.000 1.035 35 T CA 0.381 62.478 62.100 -0.004 0.000 0.941 35 T CB 0.752 69.614 68.868 -0.011 0.000 1.026 35 T HN 0.151 nan 8.240 nan 0.000 0.533 36 A N 0.922 123.727 122.820 -0.024 0.000 2.861 36 A HA -0.178 4.149 4.320 0.012 0.000 0.261 36 A C 0.266 177.819 177.584 -0.052 0.000 1.351 36 A CA 1.131 53.147 52.037 -0.034 0.000 0.904 36 A CB -2.472 16.520 19.000 -0.013 0.000 1.076 36 A HN 0.646 nan 8.150 nan 0.000 0.729 44 Y N 1.078 121.495 120.300 0.195 0.000 2.457 44 Y HA 0.132 4.689 4.550 0.012 0.000 0.263 44 Y C 1.704 177.605 175.900 0.002 0.000 1.164 44 Y CA 0.258 58.406 58.100 0.081 0.000 1.274 44 Y CB 0.548 39.009 38.460 0.003 0.000 1.097 44 Y HN 0.329 nan 8.280 nan 0.000 0.523 45 T N -2.271 112.356 114.554 0.121 0.000 2.813 45 T HA 0.034 4.391 4.350 0.012 0.000 0.297 45 T C 1.598 176.310 174.700 0.021 0.000 1.036 45 T CA 0.007 62.144 62.100 0.062 0.000 1.044 45 T CB 1.362 70.264 68.868 0.056 0.000 0.993 45 T HN 0.298 nan 8.240 nan 0.000 0.535 46 S N 0.238 115.941 115.700 0.006 0.000 2.440 46 S HA -0.152 4.325 4.470 0.012 0.000 0.238 46 S C 1.199 175.794 174.600 -0.009 0.000 1.010 46 S CA 1.108 59.300 58.200 -0.012 0.000 0.972 46 S CB -0.569 62.624 63.200 -0.011 0.000 0.774 46 S HN 0.771 nan 8.310 nan 0.000 0.501 47 D N 2.050 122.455 120.400 0.008 0.000 2.317 47 D HA 0.168 4.815 4.640 0.012 0.000 0.211 47 D C 1.188 177.503 176.300 0.025 0.000 0.966 47 D CA 0.658 54.667 54.000 0.015 0.000 0.876 47 D CB -0.680 40.133 40.800 0.021 0.000 0.927 47 D HN 0.545 nan 8.370 nan 0.000 0.519 48 G N 0.635 109.454 108.800 0.032 0.000 2.544 48 G HA2 0.134 4.102 3.960 0.012 0.000 0.242 48 G HA3 0.134 4.102 3.960 0.012 0.000 0.242 48 G C 0.074 175.003 174.900 0.048 0.000 1.247 48 G CA -0.173 44.970 45.100 0.072 0.000 0.840 48 G HN 0.030 nan 8.290 nan 0.000 0.578 49 N N 1.191 119.971 118.700 0.132 0.000 2.664 49 N HA 0.053 4.800 4.740 0.012 0.000 0.268 49 N C 0.207 175.870 175.510 0.254 0.000 1.222 49 N CA -0.760 52.354 53.050 0.107 0.000 0.805 49 N CB 0.694 39.219 38.487 0.064 0.000 1.399 49 N HN 0.448 nan 8.380 nan 0.000 0.547 50 W N 1.624 122.894 121.300 -0.050 0.000 2.388 50 W HA 0.074 4.742 4.660 0.012 0.000 0.294 50 W C 1.506 178.022 176.519 -0.005 0.000 1.212 50 W CA 0.404 57.714 57.345 -0.057 0.000 1.271 50 W CB -0.286 29.118 29.460 -0.093 0.000 1.126 50 W HN 0.513 nan 8.180 nan 0.000 0.535 51 D N -0.120 120.424 120.400 0.241 0.000 2.144 51 D HA -0.161 4.486 4.640 0.012 0.000 0.199 51 D C 1.584 178.006 176.300 0.202 0.000 0.984 51 D CA 1.169 55.288 54.000 0.198 0.000 0.834 51 D CB -0.460 40.417 40.800 0.129 0.000 0.955 51 D HN 0.152 nan 8.370 nan 0.000 0.465 52 N N 1.195 119.984 118.700 0.147 0.000 2.142 52 N HA -0.115 4.632 4.740 0.012 0.000 0.186 52 N C 1.672 177.242 175.510 0.101 0.000 1.023 52 N CA 0.671 53.786 53.050 0.109 0.000 0.852 52 N CB -0.221 38.313 38.487 0.077 0.000 0.998 52 N HN 0.408 nan 8.380 nan 0.000 0.424 53 E N -0.211 120.054 120.200 0.109 0.000 2.058 53 E HA -0.187 4.170 4.350 0.012 0.000 0.194 53 E C 1.626 178.271 176.600 0.075 0.000 0.997 53 E CA 0.856 57.295 56.400 0.066 0.000 0.801 53 E CB -0.264 29.449 29.700 0.021 0.000 0.746 53 E HN 0.315 nan 8.360 nan 0.000 0.450 54 F N 2.688 122.625 119.950 -0.021 0.000 2.075 54 F HA -0.220 4.314 4.527 0.011 0.000 0.297 54 F C 2.362 178.185 175.800 0.038 0.000 1.113 54 F CA 2.004 59.995 58.000 -0.015 0.000 1.218 54 F CB -0.132 38.863 39.000 -0.008 0.000 0.984 54 F HN -0.178 nan 8.300 nan 0.000 0.472 55 K N 0.417 120.861 120.400 0.073 0.000 2.097 55 K HA -0.262 4.066 4.320 0.012 0.000 0.206 55 K C 2.068 178.607 176.600 -0.102 0.000 1.049 55 K CA 1.874 58.141 56.287 -0.033 0.000 0.933 55 K CB -0.805 31.751 32.500 0.093 0.000 0.717 55 K HN 0.581 nan 8.250 nan 0.000 0.442 56 E N 0.949 121.116 120.200 -0.055 0.000 2.047 56 E HA -0.213 4.144 4.350 0.012 0.000 0.191 56 E C 1.342 177.884 176.600 -0.097 0.000 0.987 56 E CA 1.438 57.804 56.400 -0.058 0.000 0.799 56 E CB -0.029 29.664 29.700 -0.011 0.000 0.752 56 E HN 0.334 nan 8.360 nan 0.000 0.449 57 D N 0.764 121.116 120.400 -0.080 0.000 2.097 57 D HA -0.120 4.528 4.640 0.012 0.000 0.195 57 D C 1.221 177.465 176.300 -0.093 0.000 0.989 57 D CA 0.418 54.404 54.000 -0.022 0.000 0.827 57 D CB -0.400 40.407 40.800 0.010 0.000 0.966 57 D HN 0.145 nan 8.370 nan 0.000 0.456 61 F N 3.453 123.316 119.950 -0.144 0.000 2.069 61 F HA 0.095 4.629 4.527 0.012 0.000 0.298 61 F C 1.968 177.785 175.800 0.028 0.000 1.113 61 F CA 1.442 59.460 58.000 0.030 0.000 1.214 61 F CB -0.584 38.434 39.000 0.029 0.000 0.978 61 F HN -0.025 nan 8.300 nan 0.000 0.474 62 L N -0.224 120.900 121.223 -0.165 0.000 2.017 62 L HA -0.227 4.120 4.340 0.012 0.000 0.208 62 L C 2.269 179.022 176.870 -0.195 0.000 1.073 62 L CA 1.600 56.277 54.840 -0.273 0.000 0.745 62 L CB -1.012 40.952 42.059 -0.157 0.000 0.894 62 L HN 0.070 nan 8.230 nan 0.000 0.432 63 D N -0.834 119.469 120.400 -0.162 0.000 2.104 63 D HA -0.158 4.490 4.640 0.012 0.000 0.194 63 D C 1.024 177.204 176.300 -0.199 0.000 0.994 63 D CA 1.133 55.011 54.000 -0.205 0.000 0.830 63 D CB -0.287 40.340 40.800 -0.289 0.000 0.959 63 D HN 0.155 nan 8.370 nan 0.000 0.452 67 V N 1.897 121.781 119.914 -0.049 0.000 2.427 67 V HA -0.229 3.898 4.120 0.012 0.000 0.248 67 V C 2.537 178.632 176.094 0.002 0.000 1.051 67 V CA 2.094 64.377 62.300 -0.028 0.000 1.048 67 V CB -0.503 31.306 31.823 -0.022 0.000 0.666 67 V HN 0.484 nan 8.190 nan 0.000 0.456 68 C N 0.117 119.434 119.300 0.029 0.000 2.413 68 C HA -0.234 4.233 4.460 0.012 0.000 0.276 68 C C 2.920 177.906 174.990 -0.006 0.000 1.236 68 C CA 2.062 61.099 59.018 0.031 0.000 1.735 68 C CB -0.712 27.059 27.740 0.053 0.000 2.031 68 C HN 0.647 nan 8.230 nan 0.000 0.474 69 Q N 0.457 120.246 119.800 -0.017 0.000 2.084 69 Q HA -0.089 4.258 4.340 0.012 0.000 0.202 69 Q C 2.057 178.030 176.000 -0.045 0.000 0.978 69 Q CA 2.012 57.799 55.803 -0.027 0.000 0.844 69 Q CB -0.576 28.145 28.738 -0.029 0.000 0.898 69 Q HN 0.770 nan 8.270 nan 0.000 0.426 70 L N -0.319 120.876 121.223 -0.047 0.000 2.083 70 L HA -0.163 4.184 4.340 0.012 0.000 0.209 70 L C 2.405 179.228 176.870 -0.077 0.000 1.083 70 L CA 1.065 55.871 54.840 -0.056 0.000 0.752 70 L CB -0.815 41.214 42.059 -0.050 0.000 0.899 70 L HN 0.332 nan 8.230 nan 0.000 0.433 71 A N 0.230 123.001 122.820 -0.081 0.000 1.902 71 A HA -0.155 4.172 4.320 0.012 0.000 0.217 71 A C 2.259 179.702 177.584 -0.236 0.000 1.181 71 A CA 1.290 53.249 52.037 -0.130 0.000 0.623 71 A CB -0.645 18.299 19.000 -0.093 0.000 0.818 71 A HN 0.341 nan 8.150 nan 0.000 0.443 72 L N -0.235 120.871 121.223 -0.195 0.000 2.012 72 L HA -0.248 4.099 4.340 0.012 0.000 0.210 72 L C 2.281 179.031 176.870 -0.199 0.000 1.073 72 L CA 1.537 56.235 54.840 -0.237 0.000 0.748 72 L CB -0.827 41.191 42.059 -0.068 0.000 0.891 72 L HN 0.374 nan 8.230 nan 0.000 0.431 73 N N -0.328 118.301 118.700 -0.118 0.000 2.205 73 N HA -0.096 4.651 4.740 0.012 0.000 0.186 73 N C 0.608 176.059 175.510 -0.098 0.000 1.015 73 N CA 0.911 53.912 53.050 -0.082 0.000 0.862 73 N CB -0.389 38.065 38.487 -0.056 0.000 0.986 73 N HN 0.335 nan 8.380 nan 0.000 0.429 80 A N 0.695 123.539 122.820 0.040 0.000 1.883 80 A HA -0.222 4.105 4.320 0.012 0.000 0.217 80 A C 2.289 179.944 177.584 0.119 0.000 1.186 80 A CA 2.740 54.818 52.037 0.068 0.000 0.624 80 A CB -0.667 18.366 19.000 0.054 0.000 0.822 80 A HN 0.420 nan 8.150 nan 0.000 0.444 81 S N -0.039 115.741 115.700 0.132 0.000 2.353 81 S HA -0.244 4.233 4.470 0.012 0.000 0.222 81 S C 2.156 176.834 174.600 0.130 0.000 1.035 81 S CA 1.742 60.017 58.200 0.125 0.000 1.025 81 S CB -0.635 62.623 63.200 0.097 0.000 0.902 81 S HN 0.738 nan 8.310 nan 0.000 0.440 82 N N 0.085 118.851 118.700 0.109 0.000 2.120 82 N HA -0.094 4.653 4.740 0.012 0.000 0.188 82 N C 1.792 177.415 175.510 0.188 0.000 1.024 82 N CA 1.707 54.836 53.050 0.131 0.000 0.852 82 N CB -0.351 38.196 38.487 0.099 0.000 1.003 82 N HN 0.407 nan 8.380 nan 0.000 0.424 83 S N 1.241 117.053 115.700 0.187 0.000 2.368 83 S HA -0.030 4.447 4.470 0.012 0.000 0.225 83 S C 2.074 176.772 174.600 0.165 0.000 1.030 83 S CA 0.499 58.846 58.200 0.245 0.000 0.999 83 S CB -0.230 63.115 63.200 0.242 0.000 0.844 83 S HN 0.313 nan 8.310 nan 0.000 0.459 84 L N 0.100 121.415 121.223 0.152 0.000 2.046 84 L HA -0.040 4.307 4.340 0.012 0.000 0.208 84 L C 1.370 178.317 176.870 0.129 0.000 1.077 84 L CA 0.749 55.671 54.840 0.137 0.000 0.747 84 L CB -0.300 41.841 42.059 0.136 0.000 0.896 84 L HN 0.298 nan 8.230 nan 0.000 0.432 90 Y N 2.072 122.277 120.300 -0.159 0.000 2.420 90 Y HA 0.202 4.758 4.550 0.011 0.000 0.292 90 Y C 2.617 178.334 175.900 -0.305 0.000 1.119 90 Y CA 1.458 59.483 58.100 -0.125 0.000 1.229 90 Y CB -0.102 38.386 38.460 0.047 0.000 1.026 90 Y HN 0.203 nan 8.280 nan 0.000 0.554 91 A N 0.277 122.868 122.820 -0.382 0.000 1.908 91 A HA -0.181 4.146 4.320 0.012 0.000 0.218 91 A C 2.548 179.958 177.584 -0.290 0.000 1.181 91 A CA 1.945 53.625 52.037 -0.595 0.000 0.627 91 A CB -1.471 17.217 19.000 -0.520 0.000 0.818 91 A HN 0.469 nan 8.150 nan 0.000 0.445 92 G N -0.313 108.350 108.800 -0.228 0.000 2.418 92 G HA2 -0.285 3.682 3.960 0.012 0.000 0.217 92 G HA3 -0.285 3.682 3.960 0.012 0.000 0.217 92 G C 1.434 176.244 174.900 -0.150 0.000 1.158 92 G CA 1.192 46.188 45.100 -0.172 0.000 0.771 92 G HN 0.532 nan 8.290 nan 0.000 0.545 93 N N 0.300 118.892 118.700 -0.180 0.000 2.166 93 N HA -0.023 4.724 4.740 0.012 0.000 0.186 93 N C 2.258 177.726 175.510 -0.070 0.000 1.019 93 N CA 0.640 53.613 53.050 -0.128 0.000 0.856 93 N CB -0.310 38.109 38.487 -0.112 0.000 0.993 93 N HN 0.318 nan 8.380 nan 0.000 0.426 94 L N -0.440 120.746 121.223 -0.062 0.000 2.056 94 L HA -0.113 4.234 4.340 0.012 0.000 0.207 94 L C 2.416 179.365 176.870 0.132 0.000 1.078 94 L CA 0.954 55.813 54.840 0.032 0.000 0.749 94 L CB -0.557 41.496 42.059 -0.010 0.000 0.901 94 L HN 0.150 nan 8.230 nan 0.000 0.433 95 S N 0.163 115.892 115.700 0.049 0.000 2.370 95 S HA -0.214 4.263 4.470 0.012 0.000 0.226 95 S C 1.951 176.595 174.600 0.074 0.000 1.033 95 S CA 1.502 59.753 58.200 0.086 0.000 1.011 95 S CB -0.255 62.947 63.200 0.003 0.000 0.852 95 S HN 0.297 nan 8.310 nan 0.000 0.457 96 L N 1.897 123.113 121.223 -0.011 0.000 2.093 96 L HA 0.050 4.398 4.340 0.012 0.000 0.208 96 L C 2.024 178.830 176.870 -0.106 0.000 1.085 96 L CA 1.484 56.293 54.840 -0.053 0.000 0.755 96 L CB -0.669 41.340 42.059 -0.082 0.000 0.904 96 L HN 0.355 nan 8.230 nan 0.000 0.435 97 I N -0.734 119.738 120.570 -0.163 0.000 2.113 97 I HA -0.368 3.809 4.170 0.012 0.000 0.242 97 I C 2.380 178.221 176.117 -0.461 0.000 1.064 97 I CA 2.006 63.078 61.300 -0.379 0.000 1.320 97 I CB -0.942 36.742 38.000 -0.526 0.000 1.028 97 I HN 0.231 nan 8.210 nan 0.000 0.406 98 F N 0.666 120.594 119.950 -0.037 0.000 2.270 98 F HA -0.112 4.422 4.527 0.012 0.000 0.295 98 F C 2.300 178.074 175.800 -0.042 0.000 1.087 98 F CA 1.137 59.114 58.000 -0.040 0.000 1.365 98 F CB -0.752 38.240 39.000 -0.013 0.000 1.056 98 F HN 0.083 nan 8.300 nan 0.000 0.506 99 D N -0.138 120.328 120.400 0.111 0.000 2.149 99 D HA -0.155 4.492 4.640 0.012 0.000 0.198 99 D C 2.158 178.462 176.300 0.006 0.000 0.990 99 D CA 1.649 55.679 54.000 0.050 0.000 0.839 99 D CB -0.010 40.804 40.800 0.023 0.000 0.948 99 D HN 0.047 nan 8.370 nan 0.000 0.460 100 S N -0.599 115.068 115.700 -0.054 0.000 2.356 100 S HA -0.096 4.381 4.470 0.012 0.000 0.223 100 S C 2.114 176.676 174.600 -0.062 0.000 1.032 100 S CA 0.733 58.884 58.200 -0.082 0.000 1.005 100 S CB -0.251 62.846 63.200 -0.171 0.000 0.867 100 S HN 0.341 nan 8.310 nan 0.000 0.449 101 I N 1.602 122.099 120.570 -0.121 0.000 2.163 101 I HA -0.250 3.927 4.170 0.012 0.000 0.243 101 I C 2.586 178.759 176.117 0.094 0.000 1.085 101 I CA 1.294 62.568 61.300 -0.044 0.000 1.347 101 I CB -0.378 37.590 38.000 -0.053 0.000 1.044 101 I HN 0.281 nan 8.210 nan 0.000 0.408 102 K N 0.755 121.206 120.400 0.085 0.000 2.044 102 K HA -0.222 4.105 4.320 0.012 0.000 0.210 102 K C 2.078 178.731 176.600 0.088 0.000 1.049 102 K CA 2.291 58.632 56.287 0.090 0.000 0.927 102 K CB -0.164 32.379 32.500 0.071 0.000 0.713 102 K HN 0.253 nan 8.250 nan 0.000 0.443 103 T N 1.377 115.974 114.554 0.071 0.000 2.746 103 T HA -0.126 4.231 4.350 0.012 0.000 0.267 103 T C 1.228 176.001 174.700 0.121 0.000 1.039 103 T CA 1.696 63.835 62.100 0.066 0.000 1.142 103 T CB -0.333 68.557 68.868 0.037 0.000 0.866 103 T HN 0.325 nan 8.240 nan 0.000 0.444 104 D N 0.803 121.329 120.400 0.210 0.000 2.144 104 D HA 0.035 4.682 4.640 0.012 0.000 0.200 104 D C 2.075 178.617 176.300 0.403 0.000 0.978 104 D CA 0.575 54.816 54.000 0.401 0.000 0.833 104 D CB -0.346 40.824 40.800 0.615 0.000 0.961 104 D HN 0.358 nan 8.370 nan 0.000 0.470 105 I N 0.473 121.219 120.570 0.292 0.000 2.226 105 I HA -0.274 3.903 4.170 0.012 0.000 0.245 105 I C 2.469 178.694 176.117 0.180 0.000 1.100 105 I CA 0.962 62.406 61.300 0.240 0.000 1.374 105 I CB -0.273 37.828 38.000 0.169 0.000 1.057 105 I HN -0.023 nan 8.210 nan 0.000 0.413 106 S N 0.249 116.024 115.700 0.125 0.000 2.383 106 S HA -0.200 4.277 4.470 0.012 0.000 0.229 106 S C 2.009 176.657 174.600 0.080 0.000 1.030 106 S CA 2.274 60.516 58.200 0.069 0.000 1.002 106 S CB -0.375 62.847 63.200 0.036 0.000 0.829 106 S HN 0.441 nan 8.310 nan 0.000 0.467 107 T N 2.347 116.963 114.554 0.103 0.000 2.821 107 T HA 0.096 4.453 4.350 0.012 0.000 0.267 107 T C 1.698 176.541 174.700 0.239 0.000 1.046 107 T CA 1.280 63.403 62.100 0.038 0.000 1.139 107 T CB -0.290 68.472 68.868 -0.177 0.000 0.871 107 T HN 0.326 nan 8.240 nan 0.000 0.454 108 L N 0.244 121.719 121.223 0.421 0.000 2.072 108 L HA 0.061 4.408 4.340 0.012 0.000 0.205 108 L C 2.398 179.580 176.870 0.520 0.000 1.079 108 L CA 0.906 56.063 54.840 0.528 0.000 0.752 108 L CB -0.463 41.884 42.059 0.480 0.000 0.906 108 L HN 0.223 nan 8.230 nan 0.000 0.436 109 L N -0.469 120.916 121.223 0.270 0.000 2.131 109 L HA -0.184 4.164 4.340 0.012 0.000 0.210 109 L C 2.728 179.707 176.870 0.181 0.000 1.092 109 L CA 1.481 56.341 54.840 0.033 0.000 0.759 109 L CB -0.373 41.604 42.059 -0.136 0.000 0.903 109 L HN 0.402 nan 8.230 nan 0.000 0.435 110 S N -0.462 115.358 115.700 0.199 0.000 2.496 110 S HA 0.089 4.567 4.470 0.012 0.000 0.224 110 S C 1.445 176.202 174.600 0.261 0.000 0.996 110 S CA 0.340 58.641 58.200 0.168 0.000 0.927 110 S CB 0.118 63.339 63.200 0.036 0.000 0.774 110 S HN 0.393 nan 8.310 nan 0.000 0.524 111 A N 1.561 124.604 122.820 0.371 0.000 2.799 111 A HA -0.281 4.046 4.320 0.012 0.000 0.287 111 A C 1.333 179.035 177.584 0.197 0.000 1.484 111 A CA 1.360 53.617 52.037 0.368 0.000 0.813 111 A CB -2.630 16.628 19.000 0.431 0.000 1.009 111 A HN 0.967 nan 8.150 nan 0.000 0.545 112 E N -1.631 118.569 120.200 -0.001 0.000 2.268 112 E HA -0.149 4.208 4.350 0.012 0.000 0.195 112 E C 0.997 177.468 176.600 -0.214 0.000 0.995 112 E CA 1.445 57.721 56.400 -0.206 0.000 0.836 112 E CB -0.247 29.174 29.700 -0.465 0.000 0.763 112 E HN 0.829 nan 8.360 nan 0.000 0.491 113 Y N 2.156 122.522 120.300 0.109 0.000 2.524 113 Y HA 0.199 4.756 4.550 0.012 0.000 0.266 113 Y C 0.240 176.264 175.900 0.206 0.000 1.180 113 Y CA -0.784 57.344 58.100 0.048 0.000 1.244 113 Y CB -0.105 38.270 38.460 -0.141 0.000 1.125 113 Y HN 0.003 nan 8.280 nan 0.000 0.524 114 K N 0.204 120.873 120.400 0.449 0.000 2.469 114 K HA 0.029 4.356 4.320 0.012 0.000 0.274 114 K C 0.305 177.105 176.600 0.333 0.000 0.983 114 K CA 0.043 56.604 56.287 0.458 0.000 0.974 114 K CB 0.716 33.398 32.500 0.304 0.000 0.913 114 K HN -0.153 nan 8.250 nan 0.000 0.493 115 K N 1.027 121.612 120.400 0.309 0.000 2.374 115 K HA 0.070 4.397 4.320 0.012 0.000 0.202 115 K C -0.174 176.508 176.600 0.137 0.000 1.040 115 K CA 0.207 56.618 56.287 0.208 0.000 1.085 115 K CB -0.119 32.509 32.500 0.214 0.000 0.873 115 K HN 0.896 nan 8.250 nan 0.000 0.539 116 N N -1.006 117.774 118.700 0.133 0.000 3.369 116 N HA 0.074 4.822 4.740 0.012 0.000 0.362 116 N C 0.358 175.933 175.510 0.108 0.000 1.523 116 N CA -0.445 52.664 53.050 0.099 0.000 0.684 116 N CB -0.085 38.449 38.487 0.079 0.000 1.796 116 N HN -0.201 nan 8.380 nan 0.000 0.641 117 S N -1.754 114.000 115.700 0.090 0.000 2.582 117 S HA 0.238 4.715 4.470 0.012 0.000 0.234 117 S C -0.026 174.608 174.600 0.057 0.000 0.961 117 S CA -0.824 57.414 58.200 0.064 0.000 0.953 117 S CB -1.190 62.028 63.200 0.029 0.000 0.800 117 S HN 0.446 nan 8.310 nan 0.000 0.471 118 F N 3.253 123.173 119.950 -0.049 0.000 2.629 118 F HA 0.395 4.929 4.527 0.012 0.000 0.377 118 F C 0.323 176.041 175.800 -0.137 0.000 1.101 118 F CA 0.494 58.423 58.000 -0.119 0.000 1.301 118 F CB 0.436 39.334 39.000 -0.169 0.000 1.062 118 F HN 0.186 nan 8.300 nan 0.000 0.583 119 S N 5.706 120.828 115.700 -0.963 0.000 2.575 119 S HA 0.386 4.864 4.470 0.012 0.000 0.278 119 S C -1.364 172.712 174.600 -0.873 0.000 1.139 119 S CA -0.735 57.090 58.200 -0.625 0.000 0.954 119 S CB 0.403 63.453 63.200 -0.250 0.000 1.054 119 S HN 0.652 nan 8.310 nan 0.000 0.483 120 W N 4.088 125.172 121.300 -0.359 0.000 2.181 120 W HA 0.355 5.023 4.660 0.012 0.000 0.335 120 W C -1.908 174.515 176.519 -0.159 0.000 1.310 120 W CA -1.158 56.065 57.345 -0.204 0.000 1.226 120 W CB -0.072 29.402 29.460 0.024 0.000 1.155 120 W HN 0.487 nan 8.180 nan 0.000 0.565 121 P HA 0.030 nan 4.420 nan 0.000 0.269 121 P C -0.266 177.078 177.300 0.074 0.000 1.209 121 P CA -0.365 62.770 63.100 0.059 0.000 0.776 121 P CB 0.921 32.654 31.700 0.054 0.000 0.876 122 S N 1.478 117.200 115.700 0.037 0.000 2.564 122 S HA 0.332 4.809 4.470 0.012 0.000 0.278 122 S C -0.180 174.432 174.600 0.019 0.000 1.333 122 S CA -0.250 57.967 58.200 0.028 0.000 1.048 122 S CB -0.301 62.908 63.200 0.016 0.000 0.900 122 S HN 0.250 nan 8.310 nan 0.000 0.505 123 L N 0.000 121.229 121.223 0.009 0.000 2.949 123 L HA 0.000 4.347 4.340 0.012 0.000 0.249 123 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 123 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502