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 2a9m_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPXSSVS AAPGQKVTIS cSGSTXSNIG NXXXXXNYVS WYQQHPGKAP DATA SEQUENCE KLMIYDXXXX XXXXVSKRPS GVPDRFSGSK SGXXNSASLD ISGLQSEDEA DATA SEQUENCE DYYcAAWDDS XXXXXXXXXX XXXXXXXXXX XLSEFLFGTG TKLTV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.074 176.094 -0.034 0.000 1.182 3 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 3 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 4 L N 2.965 124.160 121.223 -0.047 0.000 2.456 4 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 4 L C 0.484 177.351 176.870 -0.006 0.000 1.124 4 L CA 0.766 55.579 54.840 -0.045 0.000 0.880 4 L CB 0.604 42.609 42.059 -0.090 0.000 1.192 4 L HN 0.262 nan 8.230 nan 0.000 0.463 5 T N 3.816 118.373 114.554 0.005 0.000 2.767 5 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 5 T C -0.078 174.649 174.700 0.045 0.000 0.963 5 T CA -0.558 61.556 62.100 0.024 0.000 1.019 5 T CB 1.342 70.222 68.868 0.020 0.000 0.923 5 T HN 0.518 nan 8.240 nan 0.000 0.468 6 Q N 2.585 122.419 119.800 0.056 0.000 2.433 6 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 6 Q C -2.358 173.676 176.000 0.056 0.000 1.105 6 Q CA -2.372 53.479 55.803 0.079 0.000 0.815 6 Q CB 1.459 30.261 28.738 0.107 0.000 1.403 6 Q HN 0.379 nan 8.270 nan 0.000 0.435 10 S N 0.780 116.489 115.700 0.016 0.000 2.565 10 S HA 0.839 5.309 4.470 -0.000 0.000 0.269 10 S C -1.173 173.433 174.600 0.009 0.000 1.153 10 S CA -0.287 57.922 58.200 0.016 0.000 0.835 10 S CB 2.038 65.248 63.200 0.016 0.000 1.122 10 S HN 1.080 nan 8.310 nan 0.000 0.462 11 V N -1.702 118.215 119.914 0.006 0.000 3.114 11 V HA 1.000 5.120 4.120 -0.000 0.000 0.308 11 V C -0.606 175.483 176.094 -0.009 0.000 1.168 11 V CA -0.589 61.704 62.300 -0.011 0.000 1.015 11 V CB 1.383 33.184 31.823 -0.036 0.000 1.050 11 V HN 1.067 nan 8.190 nan 0.000 0.433 12 S N 0.593 116.283 115.700 -0.016 0.000 2.541 12 S HA 1.003 5.473 4.470 -0.000 0.000 0.271 12 S C -0.416 174.170 174.600 -0.023 0.000 1.133 12 S CA 0.016 58.209 58.200 -0.012 0.000 0.876 12 S CB 1.724 64.922 63.200 -0.003 0.000 1.105 12 S HN 1.940 nan 8.310 nan 0.000 0.470 13 A N 1.112 123.918 122.820 -0.023 0.000 2.586 13 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 13 A C -0.817 176.754 177.584 -0.022 0.000 1.086 13 A CA -0.331 51.689 52.037 -0.029 0.000 0.665 13 A CB 0.401 19.374 19.000 -0.046 0.000 1.279 13 A HN 1.250 nan 8.150 nan 0.000 0.423 14 A N 0.428 123.235 122.820 -0.023 0.000 2.296 14 A HA 0.754 5.074 4.320 -0.000 0.000 0.264 14 A C -2.546 175.024 177.584 -0.023 0.000 1.097 14 A CA -1.376 50.650 52.037 -0.017 0.000 0.811 14 A CB -0.640 18.350 19.000 -0.016 0.000 1.072 14 A HN 0.502 nan 8.150 nan 0.000 0.495 15 P HA 0.303 nan 4.420 nan 0.000 0.268 15 P C 0.925 178.207 177.300 -0.031 0.000 1.205 15 P CA 1.657 64.744 63.100 -0.021 0.000 0.771 15 P CB 0.686 32.380 31.700 -0.010 0.000 0.858 16 G N 0.379 109.153 108.800 -0.043 0.000 2.234 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 16 G C 0.230 175.095 174.900 -0.058 0.000 0.987 16 G CA -0.231 44.840 45.100 -0.048 0.000 0.625 16 G HN 0.547 nan 8.290 nan 0.000 0.532 17 Q N 0.319 120.083 119.800 -0.060 0.000 2.312 17 Q HA 0.439 4.779 4.340 -0.000 0.000 0.236 17 Q C 0.319 176.265 176.000 -0.090 0.000 0.965 17 Q CA -0.231 55.533 55.803 -0.065 0.000 0.894 17 Q CB 1.301 30.006 28.738 -0.054 0.000 1.225 17 Q HN 0.508 nan 8.270 nan 0.000 0.478 18 K N 0.504 120.850 120.400 -0.091 0.000 2.143 18 K HA 0.471 4.791 4.320 -0.000 0.000 0.272 18 K C -1.167 175.362 176.600 -0.119 0.000 1.001 18 K CA -0.392 55.825 56.287 -0.115 0.000 0.915 18 K CB 0.956 33.396 32.500 -0.101 0.000 1.047 18 K HN 0.296 nan 8.250 nan 0.000 0.458 19 V N 2.453 122.274 119.914 -0.155 0.000 2.789 19 V HA 0.375 4.495 4.120 -0.000 0.000 0.311 19 V C -0.931 175.054 176.094 -0.181 0.000 1.073 19 V CA -0.733 61.473 62.300 -0.156 0.000 0.921 19 V CB 2.447 34.165 31.823 -0.176 0.000 1.009 19 V HN 0.935 nan 8.190 nan 0.000 0.426 20 T N 5.296 119.760 114.554 -0.150 0.000 2.848 20 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 20 T C -0.635 173.984 174.700 -0.134 0.000 0.995 20 T CA -0.203 61.804 62.100 -0.154 0.000 0.970 20 T CB 1.248 70.053 68.868 -0.104 0.000 0.976 20 T HN 0.399 nan 8.240 nan 0.000 0.441 21 I N 3.330 123.795 120.570 -0.175 0.000 2.411 21 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 21 I C 0.690 176.834 176.117 0.045 0.000 1.012 21 I CA -0.686 60.565 61.300 -0.082 0.000 1.119 21 I CB 1.539 39.462 38.000 -0.129 0.000 1.261 21 I HN 0.669 nan 8.210 nan 0.000 0.448 22 S N 4.566 120.335 115.700 0.114 0.000 2.617 22 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 22 S C -0.363 174.412 174.600 0.290 0.000 1.292 22 S CA -0.623 57.685 58.200 0.180 0.000 1.010 22 S CB 1.879 65.136 63.200 0.095 0.000 0.944 22 S HN 0.752 nan 8.310 nan 0.000 0.536 23 c N 2.446 121.204 118.600 0.262 0.000 2.679 23 c HA 0.685 5.255 4.570 -0.000 0.000 0.354 23 c C -0.580 173.554 174.090 0.073 0.000 1.067 23 c CA -0.303 56.115 56.329 0.148 0.000 1.317 23 c CB -0.153 42.381 42.510 0.040 0.000 1.843 23 c HN 0.910 nan 8.230 nan 0.000 0.459 24 S N 3.387 119.113 115.700 0.043 0.000 2.501 24 S HA 0.963 5.433 4.470 -0.000 0.000 0.301 24 S C 0.384 174.987 174.600 0.004 0.000 1.096 24 S CA -0.001 58.216 58.200 0.028 0.000 1.063 24 S CB 1.852 65.070 63.200 0.031 0.000 1.042 24 S HN 1.213 nan 8.310 nan 0.000 0.494 25 G N 1.096 109.897 108.800 0.001 0.000 3.003 25 G HA2 0.762 4.722 3.960 -0.000 0.000 0.243 25 G HA3 0.762 4.722 3.960 -0.000 0.000 0.243 25 G C -0.868 174.030 174.900 -0.003 0.000 1.176 25 G CA -0.192 44.902 45.100 -0.011 0.000 0.812 25 G HN 0.961 nan 8.290 nan 0.000 0.584 26 S N -1.828 113.869 115.700 -0.006 0.000 2.794 26 S HA 0.718 5.188 4.470 -0.000 0.000 0.299 26 S C 0.080 174.684 174.600 0.007 0.000 1.179 26 S CA -0.149 58.051 58.200 0.001 0.000 0.838 26 S CB 1.019 64.216 63.200 -0.005 0.000 1.206 26 S HN 0.722 nan 8.310 nan 0.000 0.523 30 N N 1.839 120.540 118.700 0.002 0.000 2.395 30 N HA 0.269 5.009 4.740 -0.000 0.000 0.237 30 N C 1.391 176.923 175.510 0.038 0.000 1.063 30 N CA 0.107 53.154 53.050 -0.004 0.000 1.187 30 N CB -0.352 38.092 38.487 -0.071 0.000 1.551 30 N HN 0.168 nan 8.380 nan 0.000 0.621 31 I N 1.784 122.363 120.570 0.015 0.000 2.286 31 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 31 I C 2.651 178.806 176.117 0.063 0.000 1.115 31 I CA 1.422 62.743 61.300 0.035 0.000 1.392 31 I CB -0.844 37.163 38.000 0.012 0.000 1.065 31 I HN 0.425 nan 8.210 nan 0.000 0.418 32 G N 0.868 109.700 108.800 0.052 0.000 2.469 32 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 32 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 32 G C 0.812 175.763 174.900 0.085 0.000 1.136 32 G CA 0.827 45.963 45.100 0.059 0.000 0.759 32 G HN 0.296 nan 8.290 nan 0.000 0.562 40 Y N 0.350 120.710 120.300 0.101 0.000 2.301 40 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 40 Y C 0.402 176.366 175.900 0.107 0.000 1.242 40 Y CA -0.705 57.453 58.100 0.097 0.000 1.323 40 Y CB 0.638 39.158 38.460 0.100 0.000 1.266 40 Y HN 0.148 nan 8.280 nan 0.000 0.527 41 V N 2.541 122.583 119.914 0.214 0.000 2.513 41 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 41 V C -0.291 175.867 176.094 0.107 0.000 1.035 41 V CA -0.874 61.476 62.300 0.082 0.000 0.889 41 V CB 1.597 33.411 31.823 -0.014 0.000 0.988 41 V HN 0.856 nan 8.190 nan 0.000 0.440 42 S N 2.358 118.090 115.700 0.053 0.000 2.648 42 S HA 0.828 5.298 4.470 -0.000 0.000 0.305 42 S C -1.547 172.940 174.600 -0.188 0.000 1.094 42 S CA -0.801 57.434 58.200 0.059 0.000 0.983 42 S CB 1.737 65.047 63.200 0.183 0.000 1.101 42 S HN 0.569 nan 8.310 nan 0.000 0.514 43 W N -0.073 121.101 121.300 -0.210 0.000 2.915 43 W HA 0.638 5.298 4.660 -0.000 0.000 0.337 43 W C -1.726 174.569 176.519 -0.373 0.000 1.102 43 W CA -0.591 56.705 57.345 -0.082 0.000 1.224 43 W CB 1.412 30.901 29.460 0.049 0.000 1.416 43 W HN 0.652 nan 8.180 nan 0.000 0.503 44 Y N 1.335 121.929 120.300 0.490 0.000 2.406 44 Y HA 0.348 4.898 4.550 -0.000 0.000 0.340 44 Y C -0.056 175.964 175.900 0.200 0.000 0.975 44 Y CA -1.315 56.972 58.100 0.311 0.000 1.056 44 Y CB 2.141 40.775 38.460 0.290 0.000 1.210 44 Y HN 0.300 nan 8.280 nan 0.000 0.448 45 Q N 3.375 123.239 119.800 0.107 0.000 2.271 45 Q HA 0.388 4.728 4.340 -0.000 0.000 0.258 45 Q C -1.346 174.531 176.000 -0.205 0.000 0.936 45 Q CA -0.708 54.912 55.803 -0.306 0.000 0.909 45 Q CB 1.549 30.075 28.738 -0.354 0.000 1.253 45 Q HN 0.805 nan 8.270 nan 0.000 0.440 46 Q N 3.588 123.204 119.800 -0.307 0.000 2.294 46 Q HA 0.229 4.569 4.340 -0.000 0.000 0.264 46 Q C -1.378 174.468 176.000 -0.256 0.000 0.992 46 Q CA -0.672 55.035 55.803 -0.160 0.000 0.747 46 Q CB 1.101 29.857 28.738 0.030 0.000 1.262 46 Q HN 0.730 nan 8.270 nan 0.000 0.452 47 H N 3.473 122.521 119.070 -0.037 0.000 2.764 47 H HA 0.186 4.742 4.556 -0.000 0.000 0.341 47 H C -2.195 173.134 175.328 0.001 0.000 1.072 47 H CA -1.517 54.523 56.048 -0.015 0.000 1.444 47 H CB 0.551 30.311 29.762 -0.003 0.000 1.458 47 H HN 0.389 nan 8.280 nan 0.000 0.572 48 P HA -0.004 nan 4.420 nan 0.000 0.263 48 P C 0.998 178.332 177.300 0.057 0.000 1.195 48 P CA 1.014 64.155 63.100 0.068 0.000 0.762 48 P CB 0.422 32.158 31.700 0.060 0.000 0.799 49 G N 1.540 110.362 108.800 0.036 0.000 2.179 49 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 49 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 49 G C 0.185 175.098 174.900 0.022 0.000 0.977 49 G CA -0.001 45.112 45.100 0.022 0.000 0.641 49 G HN 0.506 nan 8.290 nan 0.000 0.533 50 K N 0.194 120.616 120.400 0.038 0.000 2.258 50 K HA 0.793 5.113 4.320 -0.000 0.000 0.236 50 K C 0.440 177.054 176.600 0.024 0.000 1.008 50 K CA -0.167 56.145 56.287 0.041 0.000 0.869 50 K CB 1.459 34.007 32.500 0.081 0.000 1.171 50 K HN 0.690 nan 8.250 nan 0.000 0.447 51 A N 2.447 125.281 122.820 0.023 0.000 2.488 51 A HA 0.304 4.624 4.320 -0.000 0.000 0.249 51 A C -2.055 175.542 177.584 0.022 0.000 1.083 51 A CA -0.804 51.238 52.037 0.009 0.000 0.768 51 A CB -0.799 18.210 19.000 0.015 0.000 1.017 51 A HN 0.313 nan 8.150 nan 0.000 0.496 52 P HA 0.198 nan 4.420 nan 0.000 0.268 52 P C -0.454 176.911 177.300 0.109 0.000 1.208 52 P CA 0.050 63.174 63.100 0.041 0.000 0.777 52 P CB 0.422 32.108 31.700 -0.024 0.000 0.875 53 K N 2.135 122.628 120.400 0.156 0.000 2.443 53 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 53 K C -0.919 175.804 176.600 0.204 0.000 0.933 53 K CA -0.775 55.600 56.287 0.148 0.000 0.792 53 K CB 1.142 33.681 32.500 0.065 0.000 1.185 53 K HN 0.378 nan 8.250 nan 0.000 0.425 54 L N 6.273 127.610 121.223 0.191 0.000 2.418 54 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 54 L C 0.364 177.225 176.870 -0.014 0.000 1.135 54 L CA -0.002 54.857 54.840 0.033 0.000 0.870 54 L CB 0.647 42.757 42.059 0.086 0.000 1.154 54 L HN 0.930 nan 8.230 nan 0.000 0.462 55 M N 5.265 124.824 119.600 -0.068 0.000 2.740 55 M HA 0.293 4.773 4.480 -0.000 0.000 0.253 55 M C -0.006 176.285 176.300 -0.017 0.000 1.341 55 M CA 0.512 55.752 55.300 -0.100 0.000 1.176 55 M CB 0.624 33.112 32.600 -0.186 0.000 1.310 55 M HN 0.339 nan 8.290 nan 0.000 0.531 56 I N 0.537 121.144 120.570 0.062 0.000 2.722 56 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 56 I C -1.177 175.047 176.117 0.179 0.000 1.161 56 I CA -0.904 60.458 61.300 0.104 0.000 1.032 56 I CB 2.010 40.111 38.000 0.169 0.000 1.244 56 I HN 0.247 nan 8.210 nan 0.000 0.421 57 Y N 2.194 122.542 120.300 0.080 0.000 2.638 57 Y HA 0.695 5.245 4.550 -0.000 0.000 0.339 57 Y C -0.314 175.664 175.900 0.129 0.000 1.084 57 Y CA -1.079 57.078 58.100 0.095 0.000 1.068 57 Y CB 0.662 39.166 38.460 0.072 0.000 1.294 57 Y HN 0.598 nan 8.280 nan 0.000 0.480 68 S N -1.107 114.544 115.700 -0.083 0.000 2.733 68 S HA 0.399 4.869 4.470 -0.000 0.000 0.247 68 S C 0.173 174.678 174.600 -0.160 0.000 1.043 68 S CA -0.331 57.813 58.200 -0.092 0.000 1.066 68 S CB 0.274 63.422 63.200 -0.087 0.000 1.045 68 S HN 0.473 nan 8.310 nan 0.000 0.586 69 K N 1.681 121.891 120.400 -0.318 0.000 2.143 69 K HA 0.460 4.780 4.320 -0.000 0.000 0.272 69 K C -0.414 175.905 176.600 -0.467 0.000 1.001 69 K CA -0.393 55.583 56.287 -0.518 0.000 0.915 69 K CB 1.075 32.946 32.500 -1.049 0.000 1.047 69 K HN 0.151 nan 8.250 nan 0.000 0.458 70 R N 3.012 123.383 120.500 -0.215 0.000 2.338 70 R HA 0.305 4.645 4.340 -0.000 0.000 0.317 70 R C -2.260 174.118 176.300 0.130 0.000 0.968 70 R CA -1.923 54.164 56.100 -0.023 0.000 0.849 70 R CB 1.177 31.487 30.300 0.016 0.000 1.128 70 R HN 0.457 nan 8.270 nan 0.000 0.448 71 P HA 0.037 nan 4.420 nan 0.000 0.272 71 P C -0.643 176.733 177.300 0.126 0.000 1.230 71 P CA -0.305 62.945 63.100 0.250 0.000 0.788 71 P CB 0.563 32.375 31.700 0.187 0.000 0.949 72 S N 0.568 116.330 115.700 0.102 0.000 2.642 72 S HA 0.222 4.692 4.470 -0.000 0.000 0.308 72 S C 1.603 176.237 174.600 0.057 0.000 1.255 72 S CA 1.105 59.346 58.200 0.068 0.000 1.057 72 S CB -0.816 62.417 63.200 0.054 0.000 0.785 72 S HN 0.973 nan 8.310 nan 0.000 0.500 73 G N 1.607 110.439 108.800 0.053 0.000 2.253 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 73 G C 0.154 175.087 174.900 0.055 0.000 0.998 73 G CA -0.051 45.079 45.100 0.050 0.000 0.621 73 G HN 0.822 nan 8.290 nan 0.000 0.524 74 V N 4.336 124.280 119.914 0.050 0.000 2.439 74 V HA 0.372 4.492 4.120 -0.000 0.000 0.271 74 V C -1.003 175.156 176.094 0.108 0.000 1.040 74 V CA -0.929 61.395 62.300 0.039 0.000 1.002 74 V CB 0.885 32.696 31.823 -0.020 0.000 1.000 74 V HN 0.306 nan 8.190 nan 0.000 0.477 75 P HA 0.070 nan 4.420 nan 0.000 0.269 75 P C 0.205 177.632 177.300 0.212 0.000 1.209 75 P CA -0.170 63.043 63.100 0.189 0.000 0.776 75 P CB 0.589 32.417 31.700 0.213 0.000 0.876 76 D N 1.842 122.307 120.400 0.108 0.000 2.378 76 D HA -0.118 4.522 4.640 -0.000 0.000 0.227 76 D C 1.271 177.585 176.300 0.023 0.000 1.012 76 D CA 0.647 54.688 54.000 0.067 0.000 0.905 76 D CB -0.357 40.460 40.800 0.029 0.000 0.895 76 D HN 0.283 nan 8.370 nan 0.000 0.532 77 R N -0.685 119.811 120.500 -0.007 0.000 2.127 77 R HA -0.022 4.318 4.340 -0.000 0.000 0.238 77 R C 0.134 176.257 176.300 -0.295 0.000 1.134 77 R CA 0.565 56.555 56.100 -0.183 0.000 0.975 77 R CB -0.284 29.835 30.300 -0.301 0.000 0.865 77 R HN 0.222 nan 8.270 nan 0.000 0.447 78 F N 0.626 120.536 119.950 -0.067 0.000 2.394 78 F HA 0.169 4.696 4.527 0.000 0.000 0.340 78 F C 0.608 176.339 175.800 -0.114 0.000 1.105 78 F CA -0.389 57.547 58.000 -0.105 0.000 1.124 78 F CB 1.452 40.409 39.000 -0.071 0.000 1.145 78 F HN -0.111 nan 8.300 nan 0.000 0.505 79 S N 1.099 116.797 115.700 -0.005 0.000 2.556 79 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 79 S C -0.745 173.780 174.600 -0.125 0.000 1.135 79 S CA -0.888 57.280 58.200 -0.053 0.000 0.858 79 S CB 1.706 64.866 63.200 -0.066 0.000 1.114 79 S HN 0.939 nan 8.310 nan 0.000 0.468 80 G N -0.070 108.675 108.800 -0.091 0.000 2.524 80 G HA2 0.687 4.647 3.960 -0.000 0.000 0.310 80 G HA3 0.687 4.647 3.960 -0.000 0.000 0.310 80 G C -1.221 173.671 174.900 -0.013 0.000 1.279 80 G CA -0.685 44.372 45.100 -0.073 0.000 0.974 80 G HN 0.832 nan 8.290 nan 0.000 0.484 81 S N -0.294 115.428 115.700 0.037 0.000 2.595 81 S HA 0.795 5.265 4.470 -0.000 0.000 0.281 81 S C -1.033 173.618 174.600 0.085 0.000 1.117 81 S CA -0.776 57.442 58.200 0.030 0.000 0.873 81 S CB 1.982 65.183 63.200 0.002 0.000 1.108 81 S HN 0.664 nan 8.310 nan 0.000 0.477 82 K N 1.179 121.601 120.400 0.035 0.000 2.543 82 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 82 K C -1.993 174.615 176.600 0.014 0.000 0.934 82 K CA -0.388 55.921 56.287 0.037 0.000 0.810 82 K CB 1.812 34.313 32.500 0.001 0.000 1.315 82 K HN 0.526 nan 8.250 nan 0.000 0.433 83 S N 2.390 118.105 115.700 0.025 0.000 2.706 83 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 83 S C -0.423 174.191 174.600 0.023 0.000 1.163 83 S CA 0.497 58.707 58.200 0.017 0.000 1.042 83 S CB 0.718 63.926 63.200 0.014 0.000 1.079 83 S HN 1.142 nan 8.310 nan 0.000 0.474 88 S N -0.152 115.571 115.700 0.039 0.000 2.548 88 S HA 0.930 5.400 4.470 -0.000 0.000 0.286 88 S C -0.707 173.941 174.600 0.080 0.000 1.098 88 S CA -0.688 57.545 58.200 0.055 0.000 0.930 88 S CB 2.859 66.091 63.200 0.053 0.000 1.070 88 S HN 0.162 nan 8.310 nan 0.000 0.480 89 A N 1.213 124.113 122.820 0.132 0.000 2.479 89 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 89 A C -0.497 177.294 177.584 0.345 0.000 1.121 89 A CA -0.847 51.325 52.037 0.226 0.000 0.743 89 A CB 1.797 20.952 19.000 0.257 0.000 1.323 89 A HN 0.884 nan 8.150 nan 0.000 0.415 90 S N -0.330 115.564 115.700 0.323 0.000 2.548 90 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 90 S C -1.504 172.973 174.600 -0.206 0.000 1.129 90 S CA -0.366 57.906 58.200 0.120 0.000 0.931 90 S CB 1.417 64.624 63.200 0.010 0.000 1.068 90 S HN 0.872 nan 8.310 nan 0.000 0.480 91 L N 3.281 124.060 121.223 -0.740 0.000 2.280 91 L HA 0.592 4.932 4.340 -0.000 0.000 0.287 91 L C -1.247 175.308 176.870 -0.526 0.000 1.023 91 L CA -0.047 54.183 54.840 -1.016 0.000 0.819 91 L CB 0.719 41.683 42.059 -1.826 0.000 1.212 91 L HN 0.508 nan 8.230 nan 0.000 0.420 92 D N 5.398 125.583 120.400 -0.359 0.000 2.193 92 D HA 0.517 5.157 4.640 -0.000 0.000 0.244 92 D C -0.639 175.479 176.300 -0.303 0.000 1.064 92 D CA 0.171 54.006 54.000 -0.275 0.000 0.845 92 D CB 1.522 42.206 40.800 -0.193 0.000 1.148 92 D HN 0.415 nan 8.370 nan 0.000 0.464 93 I N 2.176 122.537 120.570 -0.348 0.000 2.382 93 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 93 I C 0.210 176.121 176.117 -0.343 0.000 1.007 93 I CA -0.734 60.280 61.300 -0.478 0.000 1.142 93 I CB 1.350 39.005 38.000 -0.575 0.000 1.289 93 I HN 0.327 nan 8.210 nan 0.000 0.453 94 S N 3.822 119.335 115.700 -0.312 0.000 2.652 94 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 94 S C 0.980 175.449 174.600 -0.218 0.000 1.243 94 S CA 0.072 58.143 58.200 -0.215 0.000 0.999 94 S CB 1.536 64.639 63.200 -0.161 0.000 0.973 94 S HN 1.151 nan 8.310 nan 0.000 0.544 95 G N 0.552 109.263 108.800 -0.149 0.000 2.393 95 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.299 95 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.299 95 G C -0.120 174.704 174.900 -0.128 0.000 0.990 95 G CA 0.083 45.112 45.100 -0.118 0.000 1.118 95 G HN 1.041 nan 8.290 nan 0.000 0.513 96 L N -0.055 121.088 121.223 -0.133 0.000 2.720 96 L HA 0.051 4.391 4.340 -0.000 0.000 0.289 96 L C 0.723 177.559 176.870 -0.056 0.000 1.232 96 L CA 0.996 55.769 54.840 -0.112 0.000 0.915 96 L CB 0.410 42.417 42.059 -0.086 0.000 1.184 96 L HN 0.508 nan 8.230 nan 0.000 0.491 97 Q N 2.114 121.898 119.800 -0.026 0.000 2.345 97 Q HA 0.285 4.625 4.340 -0.000 0.000 0.268 97 Q C 1.120 177.153 176.000 0.055 0.000 1.054 97 Q CA 0.257 56.071 55.803 0.019 0.000 0.835 97 Q CB 1.770 30.531 28.738 0.038 0.000 1.339 97 Q HN 0.785 nan 8.270 nan 0.000 0.447 98 S N 0.835 116.567 115.700 0.052 0.000 2.400 98 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 98 S C 1.192 175.855 174.600 0.105 0.000 1.025 98 S CA 1.686 59.925 58.200 0.065 0.000 0.993 98 S CB -0.071 63.155 63.200 0.045 0.000 0.808 98 S HN 0.708 nan 8.310 nan 0.000 0.478 99 E N 1.508 121.778 120.200 0.117 0.000 2.409 99 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 99 E C 0.483 177.264 176.600 0.302 0.000 1.024 99 E CA 1.032 57.533 56.400 0.169 0.000 0.861 99 E CB -0.504 29.274 29.700 0.131 0.000 0.788 99 E HN 0.557 nan 8.360 nan 0.000 0.521 100 D N 1.536 122.099 120.400 0.272 0.000 2.347 100 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 100 D C 0.336 176.850 176.300 0.357 0.000 0.976 100 D CA 0.310 54.529 54.000 0.367 0.000 0.884 100 D CB -0.177 40.784 40.800 0.268 0.000 0.915 100 D HN 0.407 nan 8.370 nan 0.000 0.526 101 E N 0.755 121.113 120.200 0.263 0.000 2.491 101 E HA 0.238 4.588 4.350 -0.000 0.000 0.250 101 E C -0.567 176.158 176.600 0.208 0.000 1.061 101 E CA -0.231 56.301 56.400 0.220 0.000 0.942 101 E CB 0.169 29.965 29.700 0.160 0.000 0.957 101 E HN 0.137 nan 8.360 nan 0.000 0.480 102 A N 4.637 127.538 122.820 0.134 0.000 2.456 102 A HA 0.274 4.594 4.320 -0.000 0.000 0.294 102 A C -1.617 175.911 177.584 -0.093 0.000 1.057 102 A CA -0.935 51.029 52.037 -0.121 0.000 0.623 102 A CB 1.013 19.633 19.000 -0.634 0.000 1.338 102 A HN 0.592 nan 8.150 nan 0.000 0.464 103 D N 0.286 120.556 120.400 -0.215 0.000 2.210 103 D HA 0.556 5.196 4.640 -0.000 0.000 0.249 103 D C -1.444 174.641 176.300 -0.358 0.000 1.078 103 D CA 0.803 54.696 54.000 -0.178 0.000 0.875 103 D CB 0.984 41.703 40.800 -0.135 0.000 1.175 103 D HN 0.376 nan 8.370 nan 0.000 0.440 104 Y N 1.169 121.378 120.300 -0.153 0.000 2.350 104 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 104 Y C -0.525 175.334 175.900 -0.068 0.000 0.961 104 Y CA -0.908 57.211 58.100 0.031 0.000 1.100 104 Y CB 1.292 39.840 38.460 0.147 0.000 1.179 104 Y HN 0.240 nan 8.280 nan 0.000 0.454 105 Y N 2.081 122.636 120.300 0.425 0.000 2.364 105 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 105 Y C 0.386 176.469 175.900 0.305 0.000 0.975 105 Y CA -1.376 56.923 58.100 0.332 0.000 1.089 105 Y CB 1.137 39.753 38.460 0.260 0.000 1.192 105 Y HN 0.746 nan 8.280 nan 0.000 0.454 106 c N 0.835 119.432 118.600 -0.006 0.000 2.403 106 c HA 0.987 5.557 4.570 -0.000 0.000 0.361 106 c C 0.216 174.207 174.090 -0.165 0.000 1.274 106 c CA -0.556 55.397 56.329 -0.627 0.000 2.433 106 c CB 0.301 42.013 42.510 -1.329 0.000 2.323 106 c HN 1.044 nan 8.230 nan 0.000 0.614 107 A N 0.478 123.127 122.820 -0.285 0.000 2.594 107 A HA 0.968 5.288 4.320 -0.000 0.000 0.296 107 A C -0.726 176.625 177.584 -0.389 0.000 1.061 107 A CA 0.169 51.945 52.037 -0.435 0.000 0.689 107 A CB 0.931 19.651 19.000 -0.468 0.000 1.280 107 A HN 2.747 nan 8.150 nan 0.000 0.406 108 A N 0.884 123.343 122.820 -0.601 0.000 2.594 108 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 108 A C -1.068 176.411 177.584 -0.175 0.000 1.061 108 A CA -0.345 51.579 52.037 -0.188 0.000 0.689 108 A CB 0.548 19.506 19.000 -0.070 0.000 1.280 108 A HN 1.750 nan 8.150 nan 0.000 0.406 109 W N 2.673 124.005 121.300 0.054 0.000 2.193 109 W HA 0.283 4.943 4.660 -0.000 0.000 0.338 109 W C -1.060 175.453 176.519 -0.010 0.000 1.310 109 W CA 1.022 58.423 57.345 0.092 0.000 1.243 109 W CB 0.742 30.284 29.460 0.137 0.000 1.165 109 W HN 0.756 nan 8.180 nan 0.000 0.566 110 D N 4.038 124.104 120.400 -0.557 0.000 2.344 110 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 110 D C 0.418 176.471 176.300 -0.411 0.000 1.064 110 D CA -0.278 53.501 54.000 -0.368 0.000 0.829 110 D CB 1.251 41.847 40.800 -0.340 0.000 1.129 110 D HN 0.339 nan 8.370 nan 0.000 0.506 111 D N 1.395 121.770 120.400 -0.042 0.000 2.183 111 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 111 D C 1.251 177.565 176.300 0.022 0.000 0.969 111 D CA 0.674 54.741 54.000 0.111 0.000 0.842 111 D CB 0.250 41.147 40.800 0.161 0.000 0.957 111 D HN 0.477 nan 8.370 nan 0.000 0.484 135 S N 1.205 116.739 115.700 -0.276 0.000 3.628 135 S HA -0.200 4.270 4.470 -0.000 0.000 0.373 135 S C 0.271 174.445 174.600 -0.709 0.000 0.968 135 S CA 1.444 59.498 58.200 -0.244 0.000 1.215 135 S CB -0.993 62.261 63.200 0.090 0.000 0.912 135 S HN 0.567 nan 8.310 nan 0.000 0.495 136 E N -0.697 118.695 120.200 -1.347 0.000 2.352 136 E HA 0.562 4.912 4.350 -0.000 0.000 0.280 136 E C -1.006 175.006 176.600 -0.980 0.000 0.930 136 E CA -0.829 54.986 56.400 -0.974 0.000 0.765 136 E CB 1.037 30.478 29.700 -0.432 0.000 1.219 136 E HN 0.115 nan 8.360 nan 0.000 0.434 137 F N 4.105 123.715 119.950 -0.568 0.000 2.467 137 F HA 0.343 4.870 4.527 0.000 0.000 0.362 137 F C -1.170 174.427 175.800 -0.339 0.000 1.090 137 F CA -0.216 57.625 58.000 -0.265 0.000 1.202 137 F CB 0.279 39.252 39.000 -0.045 0.000 1.113 137 F HN 0.294 nan 8.300 nan 0.000 0.541 138 L N 6.863 127.602 121.223 -0.807 0.000 2.325 138 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 138 L C -0.813 175.520 176.870 -0.895 0.000 1.023 138 L CA -0.529 53.937 54.840 -0.623 0.000 0.811 138 L CB 1.256 43.080 42.059 -0.392 0.000 1.249 138 L HN 0.417 nan 8.230 nan 0.000 0.431 139 F N 0.123 119.867 119.950 -0.343 0.000 2.470 139 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 139 F C 1.105 176.840 175.800 -0.109 0.000 1.072 139 F CA -0.518 57.336 58.000 -0.245 0.000 0.989 139 F CB 1.486 40.350 39.000 -0.226 0.000 1.193 139 F HN 0.533 nan 8.300 nan 0.000 0.481 140 G N -0.212 108.698 108.800 0.184 0.000 2.634 140 G HA2 0.311 4.271 3.960 -0.000 0.000 0.255 140 G HA3 0.311 4.271 3.960 -0.000 0.000 0.255 140 G C 0.858 175.919 174.900 0.268 0.000 1.205 140 G CA 0.005 45.195 45.100 0.149 0.000 0.884 140 G HN 0.770 nan 8.290 nan 0.000 0.549 141 T N -2.299 112.349 114.554 0.157 0.000 2.995 141 T HA 0.365 4.715 4.350 -0.000 0.000 0.269 141 T C 1.306 176.085 174.700 0.132 0.000 1.091 141 T CA 0.985 63.173 62.100 0.146 0.000 1.128 141 T CB -0.460 68.453 68.868 0.076 0.000 0.891 141 T HN 2.304 nan 8.240 nan 0.000 0.492 142 G N -0.159 108.654 108.800 0.022 0.000 2.712 142 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 142 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 142 G C -0.646 174.153 174.900 -0.167 0.000 1.181 142 G CA -0.582 44.311 45.100 -0.345 0.000 0.762 142 G HN 0.513 nan 8.290 nan 0.000 0.641 143 T N 2.067 116.531 114.554 -0.151 0.000 2.841 143 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 143 T C 0.210 174.919 174.700 0.015 0.000 0.991 143 T CA -0.640 61.455 62.100 -0.009 0.000 0.966 143 T CB 1.698 70.609 68.868 0.072 0.000 0.962 143 T HN 0.691 nan 8.240 nan 0.000 0.438 144 K N 3.528 123.939 120.400 0.018 0.000 2.285 144 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 144 K C -0.817 175.830 176.600 0.077 0.000 1.072 144 K CA -0.672 55.642 56.287 0.046 0.000 0.913 144 K CB 0.383 32.899 32.500 0.027 0.000 1.067 144 K HN 0.371 nan 8.250 nan 0.000 0.479 145 L N 4.748 126.054 121.223 0.138 0.000 2.282 145 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 145 L C -0.676 176.255 176.870 0.103 0.000 1.033 145 L CA 0.138 55.048 54.840 0.116 0.000 0.807 145 L CB 1.477 43.632 42.059 0.160 0.000 1.209 145 L HN 0.718 nan 8.230 nan 0.000 0.423 146 T N 2.428 117.018 114.554 0.060 0.000 2.856 146 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 146 T C -0.090 174.633 174.700 0.038 0.000 1.008 146 T CA -0.721 61.412 62.100 0.055 0.000 0.997 146 T CB 1.481 70.373 68.868 0.040 0.000 0.992 146 T HN 0.383 nan 8.240 nan 0.000 0.454 147 V N 0.000 119.940 119.914 0.043 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.315 62.300 0.026 0.000 1.235 147 V CB 0.000 31.843 31.823 0.033 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556