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 1nmc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQNP DGTVKLLIYY DATA SEQUENCE TSNLHSEVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ DFTLPFTFGG DATA SEQUENCE GTKLEIRDY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 I N 1.497 122.094 120.570 0.046 0.000 2.598 2 I HA 0.129 4.299 4.170 0.000 0.000 0.284 2 I C 0.553 176.701 176.117 0.052 0.000 1.140 2 I CA 0.568 61.905 61.300 0.062 0.000 1.420 2 I CB 0.500 38.553 38.000 0.088 0.000 1.387 2 I HN 0.195 nan 8.210 nan 0.000 0.553 3 E N 7.319 127.550 120.200 0.053 0.000 2.175 3 E HA 0.472 4.823 4.350 0.000 0.000 0.278 3 E C -1.321 175.315 176.600 0.059 0.000 0.969 3 E CA -0.719 55.714 56.400 0.055 0.000 0.796 3 E CB 1.233 30.965 29.700 0.053 0.000 1.104 3 E HN 0.501 nan 8.360 nan 0.000 0.395 4 L N 3.373 124.634 121.223 0.063 0.000 2.307 4 L HA 0.387 4.728 4.340 0.000 0.000 0.284 4 L C -0.267 176.655 176.870 0.086 0.000 1.023 4 L CA -0.553 54.324 54.840 0.062 0.000 0.810 4 L CB 1.978 44.059 42.059 0.037 0.000 1.231 4 L HN 0.499 nan 8.230 nan 0.000 0.423 5 T N 2.598 117.206 114.554 0.090 0.000 2.791 5 T HA 0.294 4.644 4.350 0.000 0.000 0.288 5 T C -0.424 174.350 174.700 0.122 0.000 0.999 5 T CA -0.508 61.653 62.100 0.101 0.000 0.952 5 T CB 1.244 70.163 68.868 0.084 0.000 0.938 5 T HN 0.462 nan 8.240 nan 0.000 0.444 6 Q N 2.140 122.024 119.800 0.140 0.000 2.390 6 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 6 Q C 0.314 176.392 176.000 0.129 0.000 0.996 6 Q CA -0.391 55.513 55.803 0.167 0.000 0.899 6 Q CB 1.270 30.130 28.738 0.204 0.000 1.216 6 Q HN 0.577 nan 8.270 nan 0.000 0.465 7 T N 2.215 116.840 114.554 0.118 0.000 2.940 7 T HA -0.018 4.332 4.350 0.000 0.000 0.309 7 T C 0.181 174.928 174.700 0.078 0.000 1.056 7 T CA 0.766 62.918 62.100 0.086 0.000 1.137 7 T CB 0.296 69.209 68.868 0.074 0.000 0.976 7 T HN 0.807 nan 8.240 nan 0.000 0.547 8 T N 3.280 117.870 114.554 0.060 0.000 0.582 8 T HA -0.184 4.167 4.350 0.000 0.000 0.769 8 T C 0.945 175.677 174.700 0.053 0.000 0.992 8 T CA 0.687 62.816 62.100 0.048 0.000 4.053 8 T CB -0.858 68.031 68.868 0.036 0.000 2.289 8 T HN 1.054 nan 8.240 nan 0.000 0.395 9 S N 2.546 118.272 115.700 0.045 0.000 2.558 9 S HA 0.418 4.888 4.470 0.000 0.000 0.217 9 S C 0.591 175.207 174.600 0.028 0.000 0.975 9 S CA 0.189 58.412 58.200 0.039 0.000 0.912 9 S CB 0.509 63.732 63.200 0.038 0.000 0.776 9 S HN 0.715 nan 8.310 nan 0.000 0.526 10 S N 0.802 116.519 115.700 0.027 0.000 2.541 10 S HA 0.719 5.189 4.470 0.000 0.000 0.280 10 S C -1.401 173.212 174.600 0.021 0.000 1.112 10 S CA -0.647 57.566 58.200 0.023 0.000 0.925 10 S CB 1.962 65.173 63.200 0.018 0.000 1.067 10 S HN 0.256 nan 8.310 nan 0.000 0.479 11 L N 2.751 123.988 121.223 0.023 0.000 2.529 11 L HA 0.428 4.768 4.340 0.000 0.000 0.258 11 L C -0.767 176.112 176.870 0.015 0.000 1.032 11 L CA 0.136 54.984 54.840 0.015 0.000 0.899 11 L CB 1.291 43.357 42.059 0.011 0.000 1.174 11 L HN 0.629 nan 8.230 nan 0.000 0.458 12 S N 2.796 118.500 115.700 0.007 0.000 2.474 12 S HA 0.852 5.322 4.470 0.000 0.000 0.276 12 S C 0.182 174.783 174.600 0.001 0.000 1.227 12 S CA -0.076 58.128 58.200 0.007 0.000 1.050 12 S CB 1.053 64.253 63.200 -0.000 0.000 0.939 12 S HN 0.706 nan 8.310 nan 0.000 0.490 13 A N 2.826 125.649 122.820 0.005 0.000 2.564 13 A HA 0.888 5.208 4.320 0.000 0.000 0.288 13 A C -0.512 177.074 177.584 0.004 0.000 1.164 13 A CA -0.918 51.118 52.037 -0.002 0.000 0.712 13 A CB 1.204 20.198 19.000 -0.011 0.000 1.303 13 A HN 0.784 nan 8.150 nan 0.000 0.418 14 S N -0.184 115.516 115.700 -0.001 0.000 2.482 14 S HA 0.630 5.100 4.470 0.000 0.000 0.303 14 S C -0.264 174.334 174.600 -0.003 0.000 1.091 14 S CA -0.590 57.613 58.200 0.005 0.000 1.057 14 S CB 1.066 64.270 63.200 0.008 0.000 1.031 14 S HN 1.028 nan 8.310 nan 0.000 0.485 15 L N 2.789 124.012 121.223 0.001 0.000 2.593 15 L HA 0.325 4.665 4.340 0.000 0.000 0.287 15 L C 1.403 178.263 176.870 -0.016 0.000 1.243 15 L CA 1.986 56.823 54.840 -0.006 0.000 0.890 15 L CB -0.108 41.952 42.059 0.001 0.000 1.134 15 L HN 1.242 nan 8.230 nan 0.000 0.502 16 G N 1.923 110.705 108.800 -0.029 0.000 2.308 16 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 16 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 16 G C 0.058 174.930 174.900 -0.047 0.000 1.032 16 G CA 0.174 45.252 45.100 -0.036 0.000 0.623 16 G HN 0.886 nan 8.290 nan 0.000 0.506 17 D N 0.130 120.504 120.400 -0.043 0.000 2.356 17 D HA 0.476 5.116 4.640 0.000 0.000 0.258 17 D C 0.583 176.840 176.300 -0.072 0.000 1.279 17 D CA -0.242 53.728 54.000 -0.050 0.000 1.016 17 D CB 0.304 41.081 40.800 -0.040 0.000 1.107 17 D HN 0.544 nan 8.370 nan 0.000 0.544 18 R N -0.005 120.450 120.500 -0.074 0.000 2.422 18 R HA 0.464 4.804 4.340 0.000 0.000 0.307 18 R C -0.803 175.442 176.300 -0.092 0.000 1.004 18 R CA -0.772 55.272 56.100 -0.094 0.000 0.882 18 R CB 0.745 30.994 30.300 -0.086 0.000 1.164 18 R HN 0.445 nan 8.270 nan 0.000 0.489 19 V N 0.517 120.364 119.914 -0.112 0.000 2.997 19 V HA 0.712 4.832 4.120 0.000 0.000 0.311 19 V C -0.284 175.728 176.094 -0.137 0.000 1.066 19 V CA -0.373 61.861 62.300 -0.110 0.000 1.039 19 V CB 1.904 33.660 31.823 -0.111 0.000 1.081 19 V HN 0.655 nan 8.190 nan 0.000 0.467 20 T N 3.881 118.361 114.554 -0.123 0.000 3.170 20 T HA 0.514 4.865 4.350 0.000 0.000 0.315 20 T C -0.951 173.677 174.700 -0.119 0.000 0.967 20 T CA -0.028 61.991 62.100 -0.136 0.000 1.024 20 T CB 0.991 69.803 68.868 -0.094 0.000 1.018 20 T HN 0.895 nan 8.240 nan 0.000 0.449 21 I N 2.877 123.336 120.570 -0.185 0.000 2.460 21 I HA 0.760 4.930 4.170 0.000 0.000 0.298 21 I C -0.353 175.751 176.117 -0.021 0.000 0.989 21 I CA 0.125 61.358 61.300 -0.112 0.000 1.173 21 I CB 1.591 39.495 38.000 -0.161 0.000 1.338 21 I HN 0.507 nan 8.210 nan 0.000 0.456 22 S N 5.362 121.148 115.700 0.143 0.000 2.600 22 S HA 0.693 5.164 4.470 0.000 0.000 0.300 22 S C -1.420 173.404 174.600 0.373 0.000 1.087 22 S CA -0.571 57.788 58.200 0.266 0.000 0.965 22 S CB 1.610 64.902 63.200 0.154 0.000 1.089 22 S HN 0.820 nan 8.310 nan 0.000 0.496 23 c N 2.199 121.031 118.600 0.386 0.000 2.609 23 c HA 0.736 5.306 4.570 0.000 0.000 0.313 23 c C -0.949 173.273 174.090 0.220 0.000 1.175 23 c CA -0.526 55.961 56.329 0.263 0.000 1.434 23 c CB 0.967 43.560 42.510 0.137 0.000 2.005 23 c HN 0.954 nan 8.230 nan 0.000 0.471 24 R N 3.657 124.252 120.500 0.158 0.000 2.513 24 R HA 0.691 5.031 4.340 0.000 0.000 0.301 24 R C -0.608 175.763 176.300 0.118 0.000 0.968 24 R CA -0.160 56.027 56.100 0.145 0.000 0.872 24 R CB 1.799 32.162 30.300 0.105 0.000 1.177 24 R HN 0.927 nan 8.270 nan 0.000 0.444 25 A N 1.893 124.794 122.820 0.134 0.000 2.310 25 A HA 0.206 4.526 4.320 0.000 0.000 0.299 25 A C 1.175 178.806 177.584 0.079 0.000 1.147 25 A CA -0.133 51.963 52.037 0.097 0.000 0.818 25 A CB 1.051 20.114 19.000 0.105 0.000 1.096 25 A HN 0.921 nan 8.150 nan 0.000 0.495 26 S N 1.224 116.963 115.700 0.066 0.000 2.465 26 S HA -0.088 4.382 4.470 0.000 0.000 0.241 26 S C 0.632 175.263 174.600 0.053 0.000 1.000 26 S CA 1.388 59.622 58.200 0.056 0.000 0.964 26 S CB -0.511 62.721 63.200 0.053 0.000 0.763 26 S HN 0.988 nan 8.310 nan 0.000 0.512 27 Q N -0.964 118.870 119.800 0.057 0.000 2.648 27 Q HA 0.433 4.773 4.340 0.000 0.000 0.300 27 Q C -1.901 174.113 176.000 0.024 0.000 0.954 27 Q CA -1.082 54.748 55.803 0.045 0.000 0.757 27 Q CB 0.245 29.018 28.738 0.058 0.000 1.482 27 Q HN 0.019 nan 8.270 nan 0.000 0.437 28 D N 1.362 121.753 120.400 -0.016 0.000 2.450 28 D HA 0.136 4.776 4.640 0.000 0.000 0.247 28 D C 0.313 176.467 176.300 -0.242 0.000 1.162 28 D CA 0.084 54.038 54.000 -0.076 0.000 0.879 28 D CB 0.652 41.398 40.800 -0.089 0.000 1.163 28 D HN 0.592 nan 8.370 nan 0.000 0.472 29 I N -0.418 120.028 120.570 -0.206 0.000 3.833 29 I HA 0.184 4.354 4.170 0.000 0.000 0.328 29 I C 0.135 176.109 176.117 -0.238 0.000 1.554 29 I CA -0.655 60.426 61.300 -0.365 0.000 1.116 29 I CB -0.101 37.881 38.000 -0.030 0.000 1.182 29 I HN 0.054 nan 8.210 nan 0.000 0.459 30 S N 2.815 118.382 115.700 -0.222 0.000 3.348 30 S HA -0.280 4.191 4.470 0.000 0.000 0.366 30 S C 0.678 175.294 174.600 0.027 0.000 0.953 30 S CA 1.443 59.627 58.200 -0.027 0.000 1.255 30 S CB -1.681 61.539 63.200 0.033 0.000 0.906 30 S HN 0.977 nan 8.310 nan 0.000 0.495 31 N N -2.604 116.130 118.700 0.056 0.000 2.936 31 N HA -0.217 4.523 4.740 0.000 0.000 0.236 31 N C -0.474 174.922 175.510 -0.190 0.000 0.930 31 N CA 1.459 54.434 53.050 -0.124 0.000 0.966 31 N CB -1.342 36.855 38.487 -0.483 0.000 1.090 31 N HN 0.677 nan 8.380 nan 0.000 0.592 32 Y N 0.903 121.262 120.300 0.098 0.000 2.724 32 Y HA 0.434 4.984 4.550 0.000 0.000 0.354 32 Y C 0.326 176.198 175.900 -0.046 0.000 1.270 32 Y CA -0.012 58.211 58.100 0.205 0.000 1.902 32 Y CB 0.082 38.715 38.460 0.288 0.000 1.981 32 Y HN 0.190 nan 8.280 nan 0.000 0.428 33 L N 1.947 123.110 121.223 -0.100 0.000 2.431 33 L HA 0.589 4.929 4.340 0.000 0.000 0.266 33 L C -1.416 175.302 176.870 -0.254 0.000 0.978 33 L CA -0.519 54.134 54.840 -0.312 0.000 0.822 33 L CB 1.443 43.057 42.059 -0.742 0.000 1.310 33 L HN 0.206 nan 8.230 nan 0.000 0.409 34 N N 2.765 121.287 118.700 -0.296 0.000 2.453 34 N HA 0.512 5.252 4.740 0.000 0.000 0.290 34 N C -1.905 173.307 175.510 -0.497 0.000 1.250 34 N CA -0.390 52.495 53.050 -0.275 0.000 0.815 34 N CB 1.596 39.959 38.487 -0.206 0.000 1.381 34 N HN 0.505 nan 8.380 nan 0.000 0.510 35 W N 0.305 121.460 121.300 -0.241 0.000 2.785 35 W HA 0.487 5.147 4.660 0.000 0.000 0.333 35 W C -0.882 175.434 176.519 -0.337 0.000 1.062 35 W CA -0.487 56.784 57.345 -0.123 0.000 1.233 35 W CB 1.041 30.494 29.460 -0.013 0.000 1.413 35 W HN 0.364 nan 8.180 nan 0.000 0.489 36 Y N 0.870 121.447 120.300 0.462 0.000 2.570 36 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 36 Y C -0.214 175.864 175.900 0.297 0.000 1.014 36 Y CA -1.424 56.871 58.100 0.325 0.000 1.063 36 Y CB 2.198 40.832 38.460 0.291 0.000 1.272 36 Y HN 0.288 nan 8.280 nan 0.000 0.477 37 Q N 2.479 122.440 119.800 0.268 0.000 2.339 37 Q HA 0.278 4.618 4.340 0.000 0.000 0.268 37 Q C -1.466 174.537 176.000 0.005 0.000 1.027 37 Q CA -0.727 55.043 55.803 -0.055 0.000 0.759 37 Q CB 1.444 30.111 28.738 -0.119 0.000 1.244 37 Q HN 0.771 nan 8.270 nan 0.000 0.464 38 Q N 3.915 123.707 119.800 -0.013 0.000 2.368 38 Q HA 0.264 4.604 4.340 0.000 0.000 0.256 38 Q C -0.898 175.078 176.000 -0.040 0.000 0.980 38 Q CA -0.605 55.228 55.803 0.050 0.000 0.887 38 Q CB 0.817 29.683 28.738 0.212 0.000 1.221 38 Q HN 0.615 nan 8.270 nan 0.000 0.458 39 N N 4.194 122.881 118.700 -0.021 0.000 2.371 39 N HA 0.075 4.815 4.740 0.000 0.000 0.243 39 N C -1.805 173.701 175.510 -0.007 0.000 1.287 39 N CA -1.312 51.725 53.050 -0.021 0.000 0.911 39 N CB 0.313 38.801 38.487 0.003 0.000 1.142 39 N HN 0.474 nan 8.380 nan 0.000 0.451 40 P HA -0.053 nan 4.420 nan 0.000 0.242 40 P C -0.062 177.242 177.300 0.008 0.000 1.197 40 P CA 0.859 63.962 63.100 0.004 0.000 0.765 40 P CB 0.241 31.945 31.700 0.007 0.000 0.936 41 D N -1.354 119.051 120.400 0.008 0.000 2.369 41 D HA 0.088 4.728 4.640 0.000 0.000 0.211 41 D C 1.408 177.711 176.300 0.006 0.000 1.077 41 D CA 0.528 54.533 54.000 0.008 0.000 0.842 41 D CB -0.146 40.660 40.800 0.010 0.000 0.947 41 D HN 0.215 nan 8.370 nan 0.000 0.509 42 G N -0.043 108.760 108.800 0.006 0.000 2.259 42 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 42 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 42 G C 0.474 175.374 174.900 0.001 0.000 1.001 42 G CA 0.088 45.188 45.100 0.001 0.000 0.627 42 G HN 0.402 nan 8.290 nan 0.000 0.501 43 T N 1.692 116.251 114.554 0.008 0.000 2.902 43 T HA 0.442 4.792 4.350 0.000 0.000 0.301 43 T C 0.310 175.024 174.700 0.025 0.000 1.012 43 T CA 0.601 62.710 62.100 0.015 0.000 1.151 43 T CB 1.822 70.704 68.868 0.022 0.000 0.946 43 T HN 0.590 nan 8.240 nan 0.000 0.542 44 V N 4.966 124.898 119.914 0.031 0.000 2.555 44 V HA 0.552 4.673 4.120 0.000 0.000 0.302 44 V C -0.028 176.129 176.094 0.104 0.000 1.038 44 V CA -0.804 61.533 62.300 0.062 0.000 0.887 44 V CB 1.972 33.801 31.823 0.012 0.000 0.991 44 V HN 0.752 nan 8.190 nan 0.000 0.434 45 K N 3.165 123.662 120.400 0.162 0.000 2.464 45 K HA 0.578 4.898 4.320 0.000 0.000 0.253 45 K C -1.444 175.293 176.600 0.228 0.000 0.933 45 K CA -0.915 55.474 56.287 0.171 0.000 0.801 45 K CB 2.782 35.347 32.500 0.109 0.000 1.271 45 K HN 0.504 nan 8.250 nan 0.000 0.430 46 L N 4.253 125.577 121.223 0.169 0.000 2.319 46 L HA 0.224 4.564 4.340 0.000 0.000 0.280 46 L C 0.074 176.953 176.870 0.014 0.000 1.099 46 L CA 0.280 55.095 54.840 -0.042 0.000 0.828 46 L CB 0.290 42.225 42.059 -0.205 0.000 1.150 46 L HN 0.744 nan 8.230 nan 0.000 0.442 47 L N 4.811 126.010 121.223 -0.040 0.000 2.276 47 L HA 0.282 4.622 4.340 0.000 0.000 0.194 47 L C 0.093 177.013 176.870 0.084 0.000 1.099 47 L CA 0.058 54.889 54.840 -0.015 0.000 0.800 47 L CB -0.053 41.925 42.059 -0.136 0.000 0.994 47 L HN 0.451 nan 8.230 nan 0.000 0.475 48 I N -0.514 120.117 120.570 0.100 0.000 2.646 48 I HA 0.312 4.482 4.170 0.000 0.000 0.299 48 I C -0.990 175.218 176.117 0.153 0.000 1.036 48 I CA -0.685 60.699 61.300 0.140 0.000 1.074 48 I CB 1.645 39.766 38.000 0.202 0.000 1.258 48 I HN 0.091 nan 8.210 nan 0.000 0.430 49 Y N 3.030 123.357 120.300 0.045 0.000 2.504 49 Y HA 0.532 5.082 4.550 0.000 0.000 0.344 49 Y C -0.515 175.467 175.900 0.137 0.000 1.023 49 Y CA -1.635 56.481 58.100 0.026 0.000 1.020 49 Y CB 0.818 39.274 38.460 -0.007 0.000 1.282 49 Y HN 0.509 nan 8.280 nan 0.000 0.454 50 Y N 3.153 123.454 120.300 0.001 0.000 3.380 50 Y HA -0.297 4.253 4.550 0.000 0.000 0.211 50 Y C 0.926 176.761 175.900 -0.109 0.000 1.394 50 Y CA 1.278 59.326 58.100 -0.086 0.000 1.479 50 Y CB -1.793 36.618 38.460 -0.081 0.000 1.483 50 Y HN 1.170 nan 8.280 nan 0.000 0.566 51 T N -2.641 111.836 114.554 -0.129 0.000 12.057 51 T HA -0.316 4.034 4.350 0.000 0.000 0.412 51 T C 0.808 175.517 174.700 0.015 0.000 1.495 51 T CA 2.834 64.909 62.100 -0.042 0.000 2.454 51 T CB -1.595 67.214 68.868 -0.098 0.000 2.808 51 T HN 1.489 nan 8.240 nan 0.000 0.847 52 S N -0.252 115.393 115.700 -0.093 0.000 2.904 52 S HA 0.259 4.729 4.470 0.000 0.000 0.260 52 S C -0.361 174.154 174.600 -0.142 0.000 1.000 52 S CA -0.618 57.539 58.200 -0.071 0.000 1.274 52 S CB 0.280 63.441 63.200 -0.064 0.000 1.196 52 S HN 0.564 nan 8.310 nan 0.000 0.678 53 N N 1.747 120.253 118.700 -0.323 0.000 2.488 53 N HA 0.390 5.130 4.740 0.000 0.000 0.274 53 N C -1.319 174.009 175.510 -0.302 0.000 1.111 53 N CA -0.337 52.415 53.050 -0.497 0.000 0.974 53 N CB 1.201 38.945 38.487 -1.239 0.000 1.089 53 N HN 0.178 nan 8.380 nan 0.000 0.465 54 L N 2.427 123.620 121.223 -0.050 0.000 2.292 54 L HA 0.140 4.480 4.340 0.000 0.000 0.284 54 L C 0.504 177.547 176.870 0.290 0.000 1.065 54 L CA -0.254 54.654 54.840 0.114 0.000 0.806 54 L CB 0.386 42.501 42.059 0.092 0.000 1.175 54 L HN 0.512 nan 8.230 nan 0.000 0.431 55 H N 1.792 120.990 119.070 0.213 0.000 2.615 55 H HA 0.278 4.835 4.556 0.000 0.000 0.363 55 H C 0.099 175.501 175.328 0.123 0.000 1.148 55 H CA -0.551 55.617 56.048 0.201 0.000 1.401 55 H CB 0.856 30.692 29.762 0.122 0.000 1.461 55 H HN 0.696 nan 8.280 nan 0.000 0.588 56 S N 2.595 118.031 115.700 -0.440 0.000 2.558 56 S HA -0.023 4.447 4.470 0.000 0.000 0.293 56 S C 0.088 174.539 174.600 -0.247 0.000 1.292 56 S CA 0.250 58.266 58.200 -0.305 0.000 1.063 56 S CB -0.069 62.955 63.200 -0.294 0.000 0.831 56 S HN 0.867 nan 8.310 nan 0.000 0.499 57 E N -1.220 118.927 120.200 -0.087 0.000 2.513 57 E HA -0.140 4.210 4.350 0.000 0.000 0.257 57 E C -1.007 175.606 176.600 0.022 0.000 1.098 57 E CA 0.507 56.891 56.400 -0.027 0.000 0.752 57 E CB -1.960 27.719 29.700 -0.035 0.000 1.324 57 E HN 0.526 nan 8.360 nan 0.000 0.403 58 V N 1.801 121.747 119.914 0.052 0.000 2.370 58 V HA 0.255 4.375 4.120 0.000 0.000 0.279 58 V C -1.568 174.643 176.094 0.196 0.000 1.029 58 V CA -1.562 60.809 62.300 0.120 0.000 0.870 58 V CB 1.194 33.081 31.823 0.107 0.000 0.984 58 V HN 0.047 nan 8.190 nan 0.000 0.451 59 P HA 0.006 nan 4.420 nan 0.000 0.258 59 P C 0.824 178.251 177.300 0.211 0.000 1.172 59 P CA 0.366 63.602 63.100 0.227 0.000 0.762 59 P CB 0.512 32.353 31.700 0.236 0.000 0.764 60 S N 2.941 118.693 115.700 0.087 0.000 2.520 60 S HA -0.188 4.282 4.470 0.000 0.000 0.249 60 S C 1.539 176.125 174.600 -0.023 0.000 0.983 60 S CA 1.010 59.237 58.200 0.045 0.000 0.958 60 S CB -0.586 62.624 63.200 0.017 0.000 0.750 60 S HN 0.629 nan 8.310 nan 0.000 0.527 61 R N 0.010 120.431 120.500 -0.132 0.000 2.307 61 R HA 0.135 4.475 4.340 0.000 0.000 0.199 61 R C -0.437 175.656 176.300 -0.345 0.000 1.000 61 R CA 0.318 56.257 56.100 -0.269 0.000 1.023 61 R CB -0.330 29.747 30.300 -0.372 0.000 0.908 61 R HN 0.229 nan 8.270 nan 0.000 0.473 62 F N 1.991 121.908 119.950 -0.056 0.000 2.404 62 F HA 0.355 4.882 4.527 0.000 0.000 0.345 62 F C 0.440 176.190 175.800 -0.084 0.000 1.110 62 F CA -0.407 57.540 58.000 -0.087 0.000 1.130 62 F CB 1.691 40.661 39.000 -0.051 0.000 1.129 62 F HN 0.076 nan 8.300 nan 0.000 0.500 63 S N 1.086 116.822 115.700 0.059 0.000 2.550 63 S HA 0.935 5.405 4.470 0.000 0.000 0.270 63 S C -0.743 173.828 174.600 -0.048 0.000 1.145 63 S CA -0.784 57.417 58.200 0.002 0.000 0.852 63 S CB 1.744 64.928 63.200 -0.027 0.000 1.119 63 S HN 0.960 nan 8.310 nan 0.000 0.465 64 G N 0.204 108.994 108.800 -0.017 0.000 2.642 64 G HA2 0.842 4.802 3.960 0.000 0.000 0.293 64 G HA3 0.842 4.802 3.960 0.000 0.000 0.293 64 G C -0.893 174.036 174.900 0.047 0.000 1.341 64 G CA -0.430 44.678 45.100 0.014 0.000 0.916 64 G HN 1.772 nan 8.290 nan 0.000 0.474 65 S N -1.667 114.095 115.700 0.105 0.000 2.636 65 S HA 0.947 5.417 4.470 0.000 0.000 0.266 65 S C -0.179 174.480 174.600 0.097 0.000 1.147 65 S CA -0.004 58.235 58.200 0.065 0.000 0.815 65 S CB 1.494 64.692 63.200 -0.004 0.000 1.119 65 S HN 2.626 nan 8.310 nan 0.000 0.470 66 G N -0.180 108.585 108.800 -0.057 0.000 2.369 66 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 66 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 66 G C -0.785 173.800 174.900 -0.524 0.000 1.298 66 G CA 0.409 45.292 45.100 -0.362 0.000 0.940 66 G HN 2.401 nan 8.290 nan 0.000 0.536 67 S N -1.917 113.238 115.700 -0.909 0.000 2.611 67 S HA 0.837 5.307 4.470 0.000 0.000 0.270 67 S C 1.118 175.432 174.600 -0.476 0.000 1.131 67 S CA 0.711 58.600 58.200 -0.518 0.000 0.826 67 S CB 1.065 64.118 63.200 -0.245 0.000 1.095 67 S HN 3.021 nan 8.310 nan 0.000 0.461 68 G N 1.787 110.491 108.800 -0.159 0.000 2.686 68 G HA2 -0.390 3.570 3.960 0.000 0.000 0.329 68 G HA3 -0.390 3.570 3.960 0.000 0.000 0.329 68 G C 1.022 175.943 174.900 0.036 0.000 1.187 68 G CA 2.120 47.179 45.100 -0.069 0.000 0.965 68 G HN 2.333 nan 8.290 nan 0.000 0.549 69 T N -2.042 112.506 114.554 -0.010 0.000 2.971 69 T HA 0.429 4.780 4.350 0.000 0.000 0.252 69 T C 0.331 175.096 174.700 0.109 0.000 1.022 69 T CA 1.127 63.295 62.100 0.114 0.000 0.980 69 T CB 0.438 69.342 68.868 0.060 0.000 1.044 69 T HN 0.502 nan 8.240 nan 0.000 0.501 70 D N 0.863 121.170 120.400 -0.154 0.000 2.256 70 D HA 0.576 5.217 4.640 0.000 0.000 0.240 70 D C -1.379 174.680 176.300 -0.402 0.000 1.062 70 D CA -0.387 53.541 54.000 -0.120 0.000 0.832 70 D CB 0.985 41.734 40.800 -0.085 0.000 1.135 70 D HN 0.277 nan 8.370 nan 0.000 0.484 71 Y N 0.246 120.598 120.300 0.086 0.000 2.581 71 Y HA 0.689 5.239 4.550 0.000 0.000 0.345 71 Y C -0.110 175.937 175.900 0.246 0.000 1.036 71 Y CA -0.879 57.308 58.100 0.144 0.000 1.042 71 Y CB 2.305 40.855 38.460 0.151 0.000 1.289 71 Y HN 0.231 nan 8.280 nan 0.000 0.471 72 S N 1.370 117.300 115.700 0.383 0.000 2.579 72 S HA 0.685 5.155 4.470 0.000 0.000 0.272 72 S C -2.139 172.452 174.600 -0.015 0.000 1.141 72 S CA -0.652 57.673 58.200 0.208 0.000 0.843 72 S CB 2.323 65.556 63.200 0.056 0.000 1.122 72 S HN 0.504 nan 8.310 nan 0.000 0.468 73 L N 1.673 122.652 121.223 -0.406 0.000 2.386 73 L HA 0.808 5.149 4.340 0.000 0.000 0.271 73 L C -0.955 175.674 176.870 -0.401 0.000 0.993 73 L CA 0.317 54.761 54.840 -0.661 0.000 0.819 73 L CB 1.978 43.147 42.059 -1.483 0.000 1.294 73 L HN 0.681 nan 8.230 nan 0.000 0.414 74 T N 6.074 120.471 114.554 -0.263 0.000 2.848 74 T HA 0.617 4.967 4.350 0.000 0.000 0.285 74 T C -0.531 174.059 174.700 -0.182 0.000 0.995 74 T CA -0.122 61.860 62.100 -0.198 0.000 0.970 74 T CB 1.028 69.812 68.868 -0.139 0.000 0.976 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 2.730 123.168 120.570 -0.221 0.000 2.390 75 I HA 0.236 4.406 4.170 0.000 0.000 0.283 75 I C 1.369 177.338 176.117 -0.247 0.000 1.016 75 I CA -0.467 60.646 61.300 -0.311 0.000 1.151 75 I CB 1.526 39.322 38.000 -0.340 0.000 1.293 75 I HN 0.598 nan 8.210 nan 0.000 0.458 76 S N 4.415 119.975 115.700 -0.234 0.000 2.377 76 S HA -0.190 4.280 4.470 0.000 0.000 0.224 76 S C 0.490 175.003 174.600 -0.146 0.000 1.042 76 S CA 1.713 59.813 58.200 -0.166 0.000 1.086 76 S CB -0.263 62.849 63.200 -0.146 0.000 0.995 76 S HN 0.728 nan 8.310 nan 0.000 0.428 77 N N 0.690 119.292 118.700 -0.164 0.000 2.617 77 N HA 0.423 5.163 4.740 0.000 0.000 0.263 77 N C -1.755 173.677 175.510 -0.130 0.000 1.074 77 N CA -0.360 52.617 53.050 -0.122 0.000 0.841 77 N CB 1.047 39.477 38.487 -0.095 0.000 1.221 77 N HN 0.006 nan 8.380 nan 0.000 0.529 78 L N 1.243 122.398 121.223 -0.113 0.000 2.605 78 L HA -0.067 4.273 4.340 0.000 0.000 0.296 78 L C 0.899 177.737 176.870 -0.054 0.000 1.255 78 L CA 1.274 56.062 54.840 -0.087 0.000 0.879 78 L CB 0.045 42.073 42.059 -0.051 0.000 1.124 78 L HN 0.532 nan 8.230 nan 0.000 0.507 79 E N 0.643 120.824 120.200 -0.031 0.000 2.393 79 E HA 0.193 4.543 4.350 0.000 0.000 0.265 79 E C -0.087 176.528 176.600 0.025 0.000 0.941 79 E CA -0.801 55.596 56.400 -0.005 0.000 0.801 79 E CB 1.561 31.260 29.700 -0.002 0.000 1.313 79 E HN 0.432 nan 8.360 nan 0.000 0.435 80 Q N 0.872 120.690 119.800 0.029 0.000 2.167 80 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 80 Q C 1.495 177.530 176.000 0.058 0.000 0.970 80 Q CA 1.474 57.301 55.803 0.039 0.000 0.855 80 Q CB 0.146 28.902 28.738 0.030 0.000 0.911 80 Q HN 0.478 nan 8.270 nan 0.000 0.438 81 E N -0.700 119.541 120.200 0.068 0.000 2.516 81 E HA -0.139 4.211 4.350 0.000 0.000 0.199 81 E C -0.099 176.585 176.600 0.140 0.000 1.069 81 E CA 0.762 57.216 56.400 0.090 0.000 0.876 81 E CB 0.079 29.833 29.700 0.090 0.000 0.843 81 E HN 0.323 nan 8.360 nan 0.000 0.530 82 D N 1.077 121.572 120.400 0.158 0.000 2.328 82 D HA 0.168 4.808 4.640 0.000 0.000 0.221 82 D C 0.347 176.797 176.300 0.250 0.000 1.072 82 D CA -0.003 54.155 54.000 0.263 0.000 0.850 82 D CB 0.132 41.065 40.800 0.221 0.000 0.922 82 D HN 0.290 nan 8.370 nan 0.000 0.516 83 I N 1.517 122.174 120.570 0.144 0.000 2.406 83 I HA 0.291 4.462 4.170 0.000 0.000 0.293 83 I C 0.530 176.679 176.117 0.052 0.000 1.101 83 I CA -0.029 61.333 61.300 0.103 0.000 1.334 83 I CB 0.231 38.269 38.000 0.065 0.000 1.421 83 I HN -0.101 nan 8.210 nan 0.000 0.513 84 A N 4.532 127.362 122.820 0.016 0.000 2.467 84 A HA 0.722 5.042 4.320 0.000 0.000 0.301 84 A C -0.754 176.691 177.584 -0.232 0.000 1.126 84 A CA -0.604 51.338 52.037 -0.158 0.000 0.632 84 A CB 1.227 20.027 19.000 -0.332 0.000 1.331 84 A HN 0.385 nan 8.150 nan 0.000 0.482 85 T N 0.782 115.125 114.554 -0.351 0.000 2.823 85 T HA 0.641 4.991 4.350 0.000 0.000 0.279 85 T C -1.452 172.884 174.700 -0.606 0.000 0.998 85 T CA 0.214 62.089 62.100 -0.376 0.000 0.994 85 T CB 0.502 69.141 68.868 -0.381 0.000 0.960 85 T HN 0.353 nan 8.240 nan 0.000 0.448 86 Y N 1.623 121.770 120.300 -0.255 0.000 2.377 86 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 86 Y C -0.459 175.408 175.900 -0.055 0.000 1.011 86 Y CA -1.148 56.933 58.100 -0.031 0.000 1.093 86 Y CB 1.145 39.653 38.460 0.081 0.000 1.201 86 Y HN 0.544 nan 8.280 nan 0.000 0.455 87 F N 1.727 121.990 119.950 0.523 0.000 2.546 87 F HA 0.652 5.180 4.527 0.000 0.000 0.320 87 F C -0.235 175.758 175.800 0.322 0.000 1.076 87 F CA -1.258 56.990 58.000 0.414 0.000 0.928 87 F CB 1.401 40.596 39.000 0.326 0.000 1.189 87 F HN 0.526 nan 8.300 nan 0.000 0.465 88 c N 1.360 120.051 118.600 0.151 0.000 2.435 88 c HA 0.863 5.433 4.570 0.000 0.000 0.333 88 c C -0.786 173.222 174.090 -0.137 0.000 1.202 88 c CA -0.584 55.443 56.329 -0.504 0.000 1.830 88 c CB 1.410 43.282 42.510 -1.062 0.000 2.326 88 c HN 0.881 nan 8.230 nan 0.000 0.507 89 Q N 1.646 121.300 119.800 -0.243 0.000 2.379 89 Q HA 0.540 4.881 4.340 0.000 0.000 0.278 89 Q C -1.567 174.270 176.000 -0.271 0.000 1.068 89 Q CA -0.063 55.562 55.803 -0.297 0.000 0.816 89 Q CB 2.534 30.970 28.738 -0.503 0.000 1.387 89 Q HN 1.001 nan 8.270 nan 0.000 0.413 90 Q N 0.788 120.461 119.800 -0.211 0.000 2.301 90 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 90 Q C -1.037 174.980 176.000 0.028 0.000 1.035 90 Q CA -0.406 55.353 55.803 -0.072 0.000 0.856 90 Q CB 1.635 30.372 28.738 -0.003 0.000 1.337 90 Q HN 0.606 nan 8.270 nan 0.000 0.450 91 D N 0.790 121.272 120.400 0.136 0.000 2.914 91 D HA 0.055 4.695 4.640 0.000 0.000 0.349 91 D C -0.561 175.797 176.300 0.097 0.000 1.540 91 D CA -0.478 53.661 54.000 0.232 0.000 0.778 91 D CB -0.599 40.214 40.800 0.021 0.000 1.213 91 D HN 0.447 nan 8.370 nan 0.000 0.451 92 F N 1.147 121.053 119.950 -0.074 0.000 2.270 92 F HA 0.292 4.819 4.527 0.000 0.000 0.295 92 F C 0.090 175.743 175.800 -0.244 0.000 1.087 92 F CA 0.809 58.622 58.000 -0.312 0.000 1.365 92 F CB 0.507 39.484 39.000 -0.038 0.000 1.056 92 F HN 0.037 nan 8.300 nan 0.000 0.506 93 T N 0.268 114.650 114.554 -0.288 0.000 2.853 93 T HA 0.496 4.846 4.350 0.000 0.000 0.311 93 T C -1.270 173.265 174.700 -0.275 0.000 1.307 93 T CA -0.702 61.160 62.100 -0.398 0.000 1.019 93 T CB 0.986 69.590 68.868 -0.439 0.000 1.264 93 T HN -0.022 nan 8.240 nan 0.000 0.497 94 L N 4.521 125.524 121.223 -0.366 0.000 2.357 94 L HA 0.553 4.894 4.340 0.000 0.000 0.273 94 L C -1.610 175.099 176.870 -0.269 0.000 1.080 94 L CA -1.798 52.768 54.840 -0.457 0.000 0.803 94 L CB 1.050 42.794 42.059 -0.525 0.000 1.174 94 L HN 0.519 nan 8.230 nan 0.000 0.443 95 P HA 0.180 nan 4.420 nan 0.000 0.277 95 P C -0.893 176.293 177.300 -0.191 0.000 1.240 95 P CA -0.472 62.460 63.100 -0.281 0.000 0.798 95 P CB 0.592 32.209 31.700 -0.138 0.000 0.979 96 F N 0.791 120.687 119.950 -0.089 0.000 2.518 96 F HA 0.244 4.771 4.527 0.000 0.000 0.359 96 F C 1.491 177.212 175.800 -0.131 0.000 1.118 96 F CA 0.515 58.427 58.000 -0.147 0.000 1.287 96 F CB -0.190 38.696 39.000 -0.190 0.000 1.132 96 F HN 0.251 nan 8.300 nan 0.000 0.587 97 T N 0.357 114.917 114.554 0.009 0.000 2.893 97 T HA 0.746 5.096 4.350 0.000 0.000 0.293 97 T C -0.881 173.748 174.700 -0.120 0.000 1.027 97 T CA -0.821 61.290 62.100 0.017 0.000 0.988 97 T CB 1.317 70.215 68.868 0.051 0.000 1.043 97 T HN 0.166 nan 8.240 nan 0.000 0.461 98 F N 0.443 120.388 119.950 -0.008 0.000 2.497 98 F HA 0.763 5.291 4.527 0.000 0.000 0.331 98 F C 1.235 177.057 175.800 0.036 0.000 1.060 98 F CA -0.583 57.404 58.000 -0.021 0.000 0.989 98 F CB 1.348 40.274 39.000 -0.123 0.000 1.245 98 F HN 0.981 nan 8.300 nan 0.000 0.486 99 G N -0.413 108.575 108.800 0.314 0.000 2.557 99 G HA2 0.410 4.370 3.960 0.000 0.000 0.292 99 G HA3 0.410 4.370 3.960 0.000 0.000 0.292 99 G C 0.891 176.009 174.900 0.363 0.000 1.237 99 G CA -0.316 44.943 45.100 0.265 0.000 0.978 99 G HN 0.897 nan 8.290 nan 0.000 0.498 100 G N -1.436 107.532 108.800 0.280 0.000 2.534 100 G HA2 0.444 4.404 3.960 0.000 0.000 0.217 100 G HA3 0.444 4.404 3.960 0.000 0.000 0.217 100 G C 1.032 176.128 174.900 0.325 0.000 1.128 100 G CA 1.025 46.290 45.100 0.274 0.000 0.784 100 G HN 2.002 nan 8.290 nan 0.000 0.542 101 G N -1.982 106.971 108.800 0.255 0.000 2.712 101 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 101 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 101 G C -0.565 174.275 174.900 -0.099 0.000 1.321 101 G CA -0.308 44.642 45.100 -0.250 0.000 0.813 101 G HN 0.719 nan 8.290 nan 0.000 0.599 102 T N 2.474 116.947 114.554 -0.135 0.000 3.050 102 T HA 0.412 4.762 4.350 0.000 0.000 0.310 102 T C -0.048 174.651 174.700 -0.002 0.000 0.978 102 T CA -0.748 61.351 62.100 -0.001 0.000 1.013 102 T CB 1.489 70.410 68.868 0.087 0.000 1.000 102 T HN 0.617 nan 8.240 nan 0.000 0.447 103 K N 3.216 123.607 120.400 -0.015 0.000 2.383 103 K HA 0.271 4.591 4.320 0.000 0.000 0.286 103 K C -0.658 175.972 176.600 0.050 0.000 1.051 103 K CA -0.674 55.612 56.287 -0.001 0.000 0.974 103 K CB 0.474 32.971 32.500 -0.006 0.000 0.968 103 K HN 0.454 nan 8.250 nan 0.000 0.475 104 L N 6.274 127.553 121.223 0.094 0.000 2.265 104 L HA 0.249 4.589 4.340 0.000 0.000 0.289 104 L C -0.417 176.500 176.870 0.079 0.000 1.033 104 L CA -0.072 54.835 54.840 0.112 0.000 0.814 104 L CB 0.902 43.093 42.059 0.220 0.000 1.203 104 L HN 0.526 nan 8.230 nan 0.000 0.423 105 E N 5.889 126.119 120.200 0.051 0.000 2.165 105 E HA 0.249 4.599 4.350 0.000 0.000 0.266 105 E C -0.601 176.020 176.600 0.035 0.000 0.889 105 E CA -0.630 55.795 56.400 0.041 0.000 0.756 105 E CB 1.595 31.313 29.700 0.030 0.000 1.131 105 E HN 0.626 nan 8.360 nan 0.000 0.411 106 I N 3.284 123.876 120.570 0.038 0.000 2.453 106 I HA 0.002 4.172 4.170 0.000 0.000 0.300 106 I C 0.721 176.857 176.117 0.031 0.000 1.159 106 I CA -0.330 60.989 61.300 0.031 0.000 1.379 106 I CB -0.273 37.746 38.000 0.032 0.000 1.460 106 I HN 0.247 nan 8.210 nan 0.000 0.601 107 R N 4.649 125.165 120.500 0.026 0.000 2.501 107 R HA -0.164 4.176 4.340 0.000 0.000 0.319 107 R C 0.887 177.218 176.300 0.051 0.000 0.913 107 R CA 0.556 56.674 56.100 0.030 0.000 1.104 107 R CB 0.057 30.365 30.300 0.013 0.000 0.901 107 R HN 0.604 nan 8.270 nan 0.000 0.407 108 D N 3.105 123.545 120.400 0.066 0.000 2.084 108 D HA -0.125 4.515 4.640 0.000 0.000 0.196 108 D C -0.278 176.134 176.300 0.187 0.000 0.985 108 D CA 1.519 55.578 54.000 0.097 0.000 0.826 108 D CB 0.096 40.949 40.800 0.088 0.000 0.978 108 D HN 0.484 nan 8.370 nan 0.000 0.456 109 Y N 0.000 120.302 120.300 0.004 0.000 2.660 109 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 109 Y CA 0.000 58.102 58.100 0.002 0.000 1.940 109 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 109 Y HN 0.000 nan 8.280 nan 0.000 0.758