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 1yl4_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 3 I N -0.585 119.974 120.570 -0.019 0.000 2.752 3 I HA 0.328 4.498 4.170 0.000 0.000 0.289 3 I C 0.332 176.440 176.117 -0.016 0.000 1.197 3 I CA -0.005 61.284 61.300 -0.018 0.000 1.432 3 I CB -0.923 37.063 38.000 -0.023 0.000 1.359 3 I HN 0.229 nan 8.210 nan 0.000 0.571 4 T N 5.123 119.670 114.554 -0.012 0.000 2.799 4 T HA 0.333 4.683 4.350 0.000 0.000 0.286 4 T C 1.042 175.736 174.700 -0.009 0.000 0.973 4 T CA -0.959 61.135 62.100 -0.010 0.000 1.035 4 T CB 1.377 70.241 68.868 -0.006 0.000 0.932 4 T HN 0.581 nan 8.240 nan 0.000 0.469 5 K N 2.336 122.731 120.400 -0.008 0.000 2.005 5 K HA -0.295 4.025 4.320 0.000 0.000 0.229 5 K C 2.365 178.963 176.600 -0.004 0.000 1.050 5 K CA 2.101 58.384 56.287 -0.007 0.000 0.994 5 K CB -0.393 32.104 32.500 -0.005 0.000 0.736 5 K HN 0.817 nan 8.250 nan 0.000 0.448 6 E N 1.913 122.113 120.200 -0.001 0.000 2.113 6 E HA -0.294 4.056 4.350 0.000 0.000 0.210 6 E C 1.801 178.403 176.600 0.003 0.000 1.040 6 E CA 1.913 58.315 56.400 0.003 0.000 0.847 6 E CB -0.727 28.975 29.700 0.003 0.000 0.755 6 E HN 0.527 nan 8.360 nan 0.000 0.459 7 E N 1.273 121.473 120.200 0.001 0.000 2.033 7 E HA -0.213 4.137 4.350 0.000 0.000 0.199 7 E C 2.252 178.850 176.600 -0.003 0.000 1.011 7 E CA 1.559 57.960 56.400 0.001 0.000 0.815 7 E CB -0.276 29.423 29.700 -0.002 0.000 0.755 7 E HN 0.303 nan 8.360 nan 0.000 0.451 8 K N 0.514 120.906 120.400 -0.012 0.000 2.097 8 K HA -0.311 4.009 4.320 0.000 0.000 0.214 8 K C 2.331 178.921 176.600 -0.017 0.000 1.052 8 K CA 1.948 58.221 56.287 -0.024 0.000 0.932 8 K CB 0.064 32.550 32.500 -0.023 0.000 0.716 8 K HN 0.037 nan 8.250 nan 0.000 0.455 9 Q N 0.677 120.475 119.800 -0.003 0.000 1.990 9 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 9 Q C 1.990 178.003 176.000 0.022 0.000 0.980 9 Q CA 1.925 57.733 55.803 0.009 0.000 0.832 9 Q CB -0.530 28.215 28.738 0.013 0.000 0.897 9 Q HN 0.324 nan 8.270 nan 0.000 0.427 10 K N 1.063 121.477 120.400 0.022 0.000 2.148 10 K HA -0.207 4.113 4.320 0.000 0.000 0.213 10 K C 1.747 178.383 176.600 0.059 0.000 1.050 10 K CA 2.129 58.436 56.287 0.035 0.000 0.932 10 K CB -0.966 31.550 32.500 0.027 0.000 0.717 10 K HN 0.056 nan 8.250 nan 0.000 0.462 11 V N 1.368 121.307 119.914 0.043 0.000 2.231 11 V HA -0.267 3.853 4.120 0.000 0.000 0.239 11 V C 2.422 178.562 176.094 0.077 0.000 1.035 11 V CA 2.297 64.622 62.300 0.041 0.000 0.989 11 V CB -0.622 31.162 31.823 -0.064 0.000 0.636 11 V HN 0.418 nan 8.190 nan 0.000 0.457 12 I N -0.210 120.358 120.570 -0.004 0.000 2.161 12 I HA -0.405 3.765 4.170 0.000 0.000 0.246 12 I C 2.781 178.959 176.117 0.102 0.000 1.048 12 I CA 1.830 63.139 61.300 0.016 0.000 1.314 12 I CB -0.734 37.273 38.000 0.011 0.000 1.014 12 I HN 0.460 nan 8.210 nan 0.000 0.418 13 Q N 0.574 120.427 119.800 0.089 0.000 1.948 13 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 13 Q C 2.077 178.140 176.000 0.105 0.000 0.992 13 Q CA 1.868 57.719 55.803 0.081 0.000 0.849 13 Q CB -0.578 28.195 28.738 0.059 0.000 0.918 13 Q HN 0.436 nan 8.270 nan 0.000 0.421 14 E N 0.042 120.326 120.200 0.141 0.000 2.181 14 E HA -0.227 4.123 4.350 0.000 0.000 0.225 14 E C 1.746 178.385 176.600 0.065 0.000 1.073 14 E CA 1.850 58.329 56.400 0.131 0.000 0.916 14 E CB -0.413 29.449 29.700 0.269 0.000 0.793 14 E HN 0.222 nan 8.360 nan 0.000 0.472 15 F N 0.419 120.339 119.950 -0.050 0.000 1.990 15 F HA 0.110 4.637 4.527 0.000 0.000 0.294 15 F C 1.363 177.089 175.800 -0.123 0.000 1.177 15 F CA 0.819 58.774 58.000 -0.074 0.000 1.167 15 F CB -1.484 37.479 39.000 -0.062 0.000 0.971 15 F HN 0.058 nan 8.300 nan 0.000 0.483 16 A N 0.991 123.836 122.820 0.043 0.000 2.512 16 A HA -0.233 4.087 4.320 0.000 0.000 0.276 16 A C 1.529 178.946 177.584 -0.279 0.000 0.917 16 A CA 0.520 52.444 52.037 -0.189 0.000 1.061 16 A CB -0.232 18.707 19.000 -0.102 0.000 0.761 16 A HN 0.535 nan 8.150 nan 0.000 0.396 17 R N 1.316 121.496 120.500 -0.533 0.000 2.093 17 R HA 0.012 4.352 4.340 0.000 0.000 0.224 17 R C -0.193 175.967 176.300 -0.233 0.000 1.101 17 R CA 1.405 57.293 56.100 -0.354 0.000 0.979 17 R CB -0.022 30.072 30.300 -0.343 0.000 0.877 17 R HN 0.884 nan 8.270 nan 0.000 0.441 18 F N -0.201 119.768 119.950 0.030 0.000 2.434 18 F HA 0.475 5.002 4.527 0.000 0.000 0.355 18 F C -2.626 173.192 175.800 0.030 0.000 1.115 18 F CA -4.536 53.479 58.000 0.026 0.000 1.010 18 F CB 0.668 39.683 39.000 0.025 0.000 1.234 18 F HN -0.316 nan 8.300 nan 0.000 0.439 19 P HA 0.135 nan 4.420 nan 0.000 0.180 19 P C 0.818 178.235 177.300 0.195 0.000 1.169 19 P CA 0.985 64.173 63.100 0.147 0.000 1.228 19 P CB -0.238 31.518 31.700 0.094 0.000 1.668 20 G N 1.253 110.223 108.800 0.284 0.000 4.719 20 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 20 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 20 G C -0.170 174.922 174.900 0.319 0.000 0.663 20 G CA -0.420 44.819 45.100 0.232 0.000 0.969 20 G HN 0.383 nan 8.290 nan 0.000 0.716 21 D N 2.095 122.746 120.400 0.420 0.000 2.801 21 D HA 0.167 4.807 4.640 0.000 0.000 0.232 21 D C 1.980 178.390 176.300 0.183 0.000 1.128 21 D CA 0.623 54.867 54.000 0.407 0.000 1.003 21 D CB 0.226 41.039 40.800 0.023 0.000 1.110 21 D HN 0.169 nan 8.370 nan 0.000 0.477 22 T N -0.637 114.008 114.554 0.151 0.000 2.915 22 T HA 0.058 4.408 4.350 0.000 0.000 0.269 22 T C 1.003 175.746 174.700 0.071 0.000 1.071 22 T CA 0.566 62.717 62.100 0.085 0.000 1.132 22 T CB 0.010 68.916 68.868 0.064 0.000 0.878 22 T HN 0.245 nan 8.240 nan 0.000 0.479 23 G N 0.045 108.905 108.800 0.100 0.000 2.738 23 G HA2 0.528 4.488 3.960 0.000 0.000 0.281 23 G HA3 0.528 4.488 3.960 0.000 0.000 0.281 23 G C -1.030 173.942 174.900 0.120 0.000 1.527 23 G CA -0.118 45.031 45.100 0.082 0.000 1.132 23 G HN 0.451 nan 8.290 nan 0.000 0.569 24 S N 0.441 116.208 115.700 0.112 0.000 2.727 24 S HA 0.650 5.120 4.470 0.000 0.000 0.278 24 S C 1.287 175.951 174.600 0.108 0.000 1.186 24 S CA 0.315 58.599 58.200 0.140 0.000 0.836 24 S CB 0.835 64.144 63.200 0.180 0.000 1.186 24 S HN 0.480 nan 8.310 nan 0.000 0.499 25 T N 1.555 116.188 114.554 0.132 0.000 3.067 25 T HA 0.062 4.412 4.350 0.000 0.000 0.261 25 T C 1.181 175.955 174.700 0.123 0.000 1.110 25 T CA 0.715 62.892 62.100 0.129 0.000 1.113 25 T CB -0.294 68.681 68.868 0.178 0.000 0.917 25 T HN 0.534 nan 8.240 nan 0.000 0.499 26 E N 1.751 122.028 120.200 0.129 0.000 2.058 26 E HA -0.082 4.268 4.350 0.000 0.000 0.194 26 E C 2.449 179.152 176.600 0.172 0.000 0.997 26 E CA 0.815 57.351 56.400 0.226 0.000 0.801 26 E CB -1.075 28.724 29.700 0.165 0.000 0.746 26 E HN 0.418 nan 8.360 nan 0.000 0.450 27 V N 1.888 121.825 119.914 0.038 0.000 2.407 27 V HA -0.206 3.914 4.120 0.000 0.000 0.245 27 V C 2.329 178.360 176.094 -0.105 0.000 1.041 27 V CA 1.337 63.575 62.300 -0.103 0.000 1.040 27 V CB -0.664 31.140 31.823 -0.032 0.000 0.671 27 V HN 0.137 nan 8.190 nan 0.000 0.455 28 Q N 0.373 120.160 119.800 -0.021 0.000 2.082 28 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 28 Q C 2.377 178.356 176.000 -0.035 0.000 1.002 28 Q CA 2.065 57.862 55.803 -0.010 0.000 0.868 28 Q CB -1.289 27.470 28.738 0.034 0.000 0.931 28 Q HN 0.528 nan 8.270 nan 0.000 0.414 29 V N 1.544 121.451 119.914 -0.012 0.000 2.215 29 V HA -0.332 3.788 4.120 0.000 0.000 0.246 29 V C 2.474 178.501 176.094 -0.112 0.000 1.047 29 V CA 2.261 64.561 62.300 -0.000 0.000 0.999 29 V CB -1.429 30.458 31.823 0.106 0.000 0.635 29 V HN 0.484 nan 8.190 nan 0.000 0.450 30 A N -0.368 122.248 122.820 -0.340 0.000 1.894 30 A HA -0.292 4.028 4.320 0.000 0.000 0.220 30 A C 2.078 179.446 177.584 -0.360 0.000 1.237 30 A CA 2.654 54.261 52.037 -0.715 0.000 0.660 30 A CB -0.921 16.862 19.000 -2.027 0.000 0.835 30 A HN 0.408 nan 8.150 nan 0.000 0.461 31 L N -0.584 120.452 121.223 -0.311 0.000 1.950 31 L HA -0.259 4.081 4.340 0.000 0.000 0.233 31 L C 2.627 179.435 176.870 -0.103 0.000 1.090 31 L CA 2.130 56.866 54.840 -0.174 0.000 0.809 31 L CB -1.153 40.831 42.059 -0.126 0.000 0.905 31 L HN 0.463 nan 8.230 nan 0.000 0.439 32 L N -1.099 120.082 121.223 -0.070 0.000 2.030 32 L HA -0.374 3.966 4.340 0.000 0.000 0.222 32 L C 2.386 179.241 176.870 -0.026 0.000 1.082 32 L CA 2.540 57.360 54.840 -0.034 0.000 0.785 32 L CB -1.475 40.577 42.059 -0.012 0.000 0.895 32 L HN 0.523 nan 8.230 nan 0.000 0.439 33 T N 0.158 114.694 114.554 -0.029 0.000 2.708 33 T HA -0.232 4.118 4.350 0.000 0.000 0.266 33 T C 1.846 176.536 174.700 -0.016 0.000 1.037 33 T CA 1.561 63.655 62.100 -0.010 0.000 1.146 33 T CB -0.545 68.325 68.868 0.003 0.000 0.865 33 T HN 0.337 nan 8.240 nan 0.000 0.435 34 L N 1.397 122.595 121.223 -0.042 0.000 1.963 34 L HA -0.287 4.053 4.340 0.000 0.000 0.220 34 L C 2.702 179.560 176.870 -0.020 0.000 1.076 34 L CA 1.867 56.686 54.840 -0.035 0.000 0.772 34 L CB -0.326 41.697 42.059 -0.061 0.000 0.892 34 L HN 0.101 nan 8.230 nan 0.000 0.435 35 R N -0.085 120.399 120.500 -0.026 0.000 2.113 35 R HA -0.247 4.093 4.340 0.000 0.000 0.244 35 R C 2.287 178.588 176.300 0.002 0.000 1.142 35 R CA 2.242 58.332 56.100 -0.016 0.000 0.953 35 R CB -0.974 29.315 30.300 -0.019 0.000 0.860 35 R HN 0.500 nan 8.270 nan 0.000 0.438 36 I N 1.381 121.954 120.570 0.006 0.000 2.064 36 I HA -0.440 3.730 4.170 0.000 0.000 0.234 36 I C 2.046 178.180 176.117 0.028 0.000 1.019 36 I CA 1.901 63.214 61.300 0.022 0.000 1.301 36 I CB -0.386 37.627 38.000 0.022 0.000 1.017 36 I HN 0.338 nan 8.210 nan 0.000 0.392 37 N N 0.082 118.794 118.700 0.020 0.000 2.021 37 N HA -0.261 4.479 4.740 0.000 0.000 0.198 37 N C 1.822 177.347 175.510 0.025 0.000 1.041 37 N CA 1.703 54.766 53.050 0.022 0.000 0.862 37 N CB -0.245 38.251 38.487 0.015 0.000 1.048 37 N HN 0.384 nan 8.380 nan 0.000 0.427 38 R N 1.424 121.935 120.500 0.019 0.000 2.096 38 R HA -0.148 4.192 4.340 0.000 0.000 0.240 38 R C 2.454 178.783 176.300 0.048 0.000 1.139 38 R CA 1.010 57.123 56.100 0.022 0.000 0.952 38 R CB -1.444 28.860 30.300 0.007 0.000 0.854 38 R HN 0.364 nan 8.270 nan 0.000 0.436 39 L N 1.533 122.782 121.223 0.045 0.000 1.971 39 L HA -0.233 4.107 4.340 0.000 0.000 0.215 39 L C 2.351 179.308 176.870 0.145 0.000 1.072 39 L CA 2.164 57.046 54.840 0.071 0.000 0.758 39 L CB -0.349 41.738 42.059 0.046 0.000 0.889 39 L HN 0.135 nan 8.230 nan 0.000 0.433 40 S N -0.257 115.501 115.700 0.097 0.000 2.359 40 S HA -0.293 4.177 4.470 0.000 0.000 0.222 40 S C 1.662 176.291 174.600 0.049 0.000 1.038 40 S CA 1.517 59.764 58.200 0.078 0.000 1.051 40 S CB -0.590 62.638 63.200 0.046 0.000 0.944 40 S HN 0.603 nan 8.310 nan 0.000 0.433 41 E N 1.728 121.951 120.200 0.038 0.000 2.119 41 E HA -0.322 4.028 4.350 0.000 0.000 0.221 41 E C 1.717 178.312 176.600 -0.008 0.000 1.062 41 E CA 2.544 58.951 56.400 0.011 0.000 0.894 41 E CB -1.029 28.682 29.700 0.018 0.000 0.785 41 E HN 0.765 nan 8.360 nan 0.000 0.472 42 H N 0.109 119.160 119.070 -0.031 0.000 2.261 42 H HA -0.191 4.365 4.556 0.000 0.000 0.290 42 H C 2.270 177.583 175.328 -0.026 0.000 1.081 42 H CA 2.688 58.706 56.048 -0.050 0.000 1.196 42 H CB -0.847 28.881 29.762 -0.056 0.000 1.350 42 H HN 0.262 nan 8.280 nan 0.000 0.498 43 L N 0.003 121.059 121.223 -0.278 0.000 2.011 43 L HA -0.355 3.985 4.340 0.000 0.000 0.225 43 L C 2.748 179.450 176.870 -0.279 0.000 1.084 43 L CA 2.311 56.996 54.840 -0.258 0.000 0.791 43 L CB -0.605 41.451 42.059 -0.005 0.000 0.898 43 L HN 0.409 nan 8.230 nan 0.000 0.440 44 K N -0.703 119.591 120.400 -0.176 0.000 2.001 44 K HA -0.176 4.144 4.320 0.000 0.000 0.223 44 K C 0.862 177.385 176.600 -0.129 0.000 1.055 44 K CA 1.266 57.475 56.287 -0.129 0.000 0.965 44 K CB -0.563 31.887 32.500 -0.084 0.000 0.730 44 K HN 0.039 nan 8.250 nan 0.000 0.449 45 V N 0.702 120.535 119.914 -0.134 0.000 3.376 45 V HA -0.090 4.030 4.120 0.000 0.000 0.303 45 V C 0.488 176.532 176.094 -0.082 0.000 1.100 45 V CA 0.309 62.556 62.300 -0.088 0.000 1.126 45 V CB 0.492 32.264 31.823 -0.085 0.000 1.085 45 V HN 0.652 nan 8.190 nan 0.000 0.480 46 H N -0.230 118.736 119.070 -0.174 0.000 2.899 46 H HA -0.180 4.376 4.556 0.000 0.000 0.282 46 H C 1.532 176.744 175.328 -0.193 0.000 1.198 46 H CA 0.816 56.755 56.048 -0.181 0.000 1.140 46 H CB -1.389 28.180 29.762 -0.322 0.000 1.317 46 H HN 0.770 nan 8.280 nan 0.000 0.375 47 K N -0.003 120.349 120.400 -0.081 0.000 2.351 47 K HA -0.239 4.081 4.320 0.000 0.000 0.204 47 K C 0.548 177.050 176.600 -0.163 0.000 1.041 47 K CA 1.834 58.055 56.287 -0.110 0.000 0.935 47 K CB -0.072 32.390 32.500 -0.064 0.000 0.734 47 K HN 0.427 nan 8.250 nan 0.000 0.486 48 K N 0.940 121.220 120.400 -0.201 0.000 3.122 48 K HA 0.040 4.361 4.320 0.000 0.000 0.193 48 K C -0.671 175.664 176.600 -0.442 0.000 1.141 48 K CA -0.130 55.953 56.287 -0.340 0.000 0.975 48 K CB 0.782 33.299 32.500 0.029 0.000 1.173 48 K HN -0.054 nan 8.250 nan 0.000 0.546 49 D N 1.001 121.200 120.400 -0.334 0.000 3.072 49 D HA 0.014 4.654 4.640 0.000 0.000 0.250 49 D C 1.073 177.369 176.300 -0.007 0.000 1.304 49 D CA -0.119 53.863 54.000 -0.030 0.000 0.861 49 D CB 0.105 41.120 40.800 0.358 0.000 1.062 49 D HN 0.342 nan 8.370 nan 0.000 0.481 50 H N 0.316 119.498 119.070 0.187 0.000 2.278 50 H HA -0.236 4.320 4.556 0.000 0.000 0.287 50 H C 1.314 176.730 175.328 0.146 0.000 1.107 50 H CA 2.005 58.149 56.048 0.160 0.000 1.192 50 H CB -0.563 29.224 29.762 0.042 0.000 1.346 50 H HN 0.508 nan 8.280 nan 0.000 0.478 51 H N 0.485 119.662 119.070 0.179 0.000 2.255 51 H HA -0.144 4.412 4.556 0.000 0.000 0.290 51 H C 2.690 178.069 175.328 0.086 0.000 1.087 51 H CA 1.968 58.080 56.048 0.107 0.000 1.213 51 H CB -0.450 29.359 29.762 0.077 0.000 1.349 51 H HN 0.214 nan 8.280 nan 0.000 0.487 52 S N -0.470 115.383 115.700 0.256 0.000 2.359 52 S HA -0.323 4.147 4.470 0.000 0.000 0.222 52 S C 1.976 176.677 174.600 0.167 0.000 1.038 52 S CA 1.623 59.915 58.200 0.154 0.000 1.051 52 S CB -0.721 62.550 63.200 0.118 0.000 0.944 52 S HN 0.641 nan 8.310 nan 0.000 0.433 53 H N 2.362 121.486 119.070 0.090 0.000 2.267 53 H HA -0.228 4.328 4.556 0.000 0.000 0.291 53 H C 2.642 178.006 175.328 0.059 0.000 1.094 53 H CA 2.039 58.130 56.048 0.071 0.000 1.227 53 H CB -0.221 29.570 29.762 0.049 0.000 1.351 53 H HN 0.185 nan 8.280 nan 0.000 0.483 54 R N 1.194 121.647 120.500 -0.078 0.000 2.136 54 R HA -0.167 4.173 4.340 0.000 0.000 0.242 54 R C 2.538 178.791 176.300 -0.078 0.000 1.131 54 R CA 2.076 58.080 56.100 -0.161 0.000 0.937 54 R CB -1.453 28.811 30.300 -0.061 0.000 0.863 54 R HN 0.521 nan 8.270 nan 0.000 0.435 55 G N 2.044 110.842 108.800 -0.003 0.000 2.553 55 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 55 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 55 G C 1.611 176.510 174.900 -0.002 0.000 1.195 55 G CA 1.274 46.376 45.100 0.004 0.000 0.779 55 G HN 0.457 nan 8.290 nan 0.000 0.577 56 L N 0.142 121.379 121.223 0.023 0.000 2.058 56 L HA -0.217 4.123 4.340 0.000 0.000 0.226 56 L C 2.562 179.442 176.870 0.017 0.000 1.089 56 L CA 2.091 56.956 54.840 0.041 0.000 0.799 56 L CB -0.887 41.238 42.059 0.110 0.000 0.900 56 L HN 0.171 nan 8.230 nan 0.000 0.442 57 L N -0.607 120.599 121.223 -0.028 0.000 1.963 57 L HA -0.288 4.052 4.340 0.000 0.000 0.220 57 L C 2.667 179.521 176.870 -0.028 0.000 1.076 57 L CA 2.756 57.563 54.840 -0.055 0.000 0.772 57 L CB -1.088 40.870 42.059 -0.169 0.000 0.892 57 L HN 0.451 nan 8.230 nan 0.000 0.435 58 M N -1.869 117.712 119.600 -0.032 0.000 2.103 58 M HA -0.343 4.137 4.480 0.000 0.000 0.255 58 M C 2.242 178.539 176.300 -0.004 0.000 1.074 58 M CA 2.085 57.375 55.300 -0.016 0.000 1.090 58 M CB -0.914 31.678 32.600 -0.013 0.000 1.325 58 M HN 0.405 nan 8.290 nan 0.000 0.403 59 M N 1.489 121.089 119.600 -0.000 0.000 2.065 59 M HA -0.153 4.327 4.480 0.000 0.000 0.259 59 M C 2.096 178.405 176.300 0.015 0.000 1.069 59 M CA 1.971 57.275 55.300 0.007 0.000 1.110 59 M CB -0.696 31.909 32.600 0.009 0.000 1.328 59 M HN 0.193 nan 8.290 nan 0.000 0.405 60 V N 1.203 121.129 119.914 0.020 0.000 2.278 60 V HA -0.265 3.855 4.120 0.000 0.000 0.251 60 V C 2.766 178.875 176.094 0.026 0.000 1.062 60 V CA 2.117 64.434 62.300 0.028 0.000 1.038 60 V CB -2.498 29.345 31.823 0.033 0.000 0.646 60 V HN 0.700 nan 8.190 nan 0.000 0.447 61 G N -0.745 108.066 108.800 0.018 0.000 2.672 61 G HA2 -0.443 3.517 3.960 0.000 0.000 0.218 61 G HA3 -0.443 3.517 3.960 0.000 0.000 0.218 61 G C 1.462 176.375 174.900 0.022 0.000 1.238 61 G CA 1.532 46.642 45.100 0.017 0.000 0.791 61 G HN 0.502 nan 8.290 nan 0.000 0.606 62 Q N 0.274 120.084 119.800 0.017 0.000 2.062 62 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 62 Q C 2.719 178.739 176.000 0.033 0.000 0.996 62 Q CA 1.899 57.714 55.803 0.019 0.000 0.859 62 Q CB -0.327 28.418 28.738 0.011 0.000 0.920 62 Q HN 0.521 nan 8.270 nan 0.000 0.415 63 R N -0.071 120.449 120.500 0.034 0.000 2.143 63 R HA -0.283 4.057 4.340 0.000 0.000 0.239 63 R C 2.436 178.777 176.300 0.069 0.000 1.126 63 R CA 2.269 58.398 56.100 0.047 0.000 0.927 63 R CB -0.822 29.504 30.300 0.043 0.000 0.860 63 R HN 0.518 nan 8.270 nan 0.000 0.433 64 R N 0.944 121.482 120.500 0.062 0.000 2.148 64 R HA -0.202 4.138 4.340 0.000 0.000 0.230 64 R C 2.232 178.574 176.300 0.070 0.000 1.120 64 R CA 2.061 58.205 56.100 0.072 0.000 0.902 64 R CB -0.776 29.557 30.300 0.055 0.000 0.839 64 R HN 0.097 nan 8.270 nan 0.000 0.431 65 R N 0.199 120.729 120.500 0.051 0.000 2.178 65 R HA -0.153 4.187 4.340 0.000 0.000 0.257 65 R C 2.383 178.728 176.300 0.076 0.000 1.163 65 R CA 1.951 58.080 56.100 0.048 0.000 0.981 65 R CB -0.332 29.986 30.300 0.030 0.000 0.878 65 R HN 0.316 nan 8.270 nan 0.000 0.454 66 L N 0.385 121.660 121.223 0.087 0.000 1.937 66 L HA -0.213 4.127 4.340 0.000 0.000 0.213 66 L C 2.335 179.296 176.870 0.152 0.000 1.077 66 L CA 1.788 56.706 54.840 0.130 0.000 0.758 66 L CB -1.412 40.716 42.059 0.115 0.000 0.888 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 L N -0.677 120.644 121.223 0.165 0.000 2.058 67 L HA -0.366 3.974 4.340 0.000 0.000 0.226 67 L C 2.688 179.528 176.870 -0.050 0.000 1.089 67 L CA 1.875 56.868 54.840 0.255 0.000 0.799 67 L CB -0.860 41.419 42.059 0.367 0.000 0.900 67 L HN 0.341 nan 8.230 nan 0.000 0.442 68 R N -0.600 119.883 120.500 -0.028 0.000 2.264 68 R HA -0.338 4.002 4.340 0.000 0.000 0.223 68 R C 2.386 178.621 176.300 -0.109 0.000 1.090 68 R CA 2.600 58.646 56.100 -0.090 0.000 0.857 68 R CB -1.018 29.289 30.300 0.012 0.000 0.835 68 R HN 0.276 nan 8.270 nan 0.000 0.428 69 Y N 1.023 121.265 120.300 -0.097 0.000 2.003 69 Y HA -0.393 4.157 4.550 0.000 0.000 0.261 69 Y C 2.012 177.840 175.900 -0.120 0.000 1.211 69 Y CA 2.291 60.344 58.100 -0.078 0.000 1.098 69 Y CB -1.115 37.327 38.460 -0.030 0.000 0.925 69 Y HN 0.403 nan 8.280 nan 0.000 0.498 70 L N 1.069 122.126 121.223 -0.277 0.000 1.980 70 L HA -0.367 3.973 4.340 0.000 0.000 0.232 70 L C 2.510 179.097 176.870 -0.471 0.000 1.092 70 L CA 2.903 57.526 54.840 -0.363 0.000 0.808 70 L CB -1.934 40.121 42.059 -0.007 0.000 0.908 70 L HN 0.683 nan 8.230 nan 0.000 0.442 71 Q N -0.590 118.729 119.800 -0.801 0.000 2.118 71 Q HA -0.326 4.014 4.340 0.000 0.000 0.211 71 Q C 2.378 178.163 176.000 -0.359 0.000 0.998 71 Q CA 2.812 58.188 55.803 -0.713 0.000 0.872 71 Q CB -0.339 27.805 28.738 -0.991 0.000 0.925 71 Q HN 0.605 nan 8.270 nan 0.000 0.414 72 R N -0.127 120.177 120.500 -0.326 0.000 2.136 72 R HA -0.244 4.096 4.340 0.000 0.000 0.242 72 R C 1.932 178.108 176.300 -0.207 0.000 1.131 72 R CA 2.062 58.041 56.100 -0.200 0.000 0.937 72 R CB -0.260 29.973 30.300 -0.112 0.000 0.863 72 R HN 0.316 nan 8.270 nan 0.000 0.435 73 E N 0.286 120.276 120.200 -0.350 0.000 1.999 73 E HA -0.115 4.235 4.350 0.000 0.000 0.194 73 E C 0.111 176.608 176.600 -0.171 0.000 0.995 73 E CA 1.385 57.614 56.400 -0.284 0.000 0.825 73 E CB -0.286 29.137 29.700 -0.462 0.000 0.777 73 E HN 0.445 nan 8.360 nan 0.000 0.459 74 D N 0.147 120.445 120.400 -0.171 0.000 2.405 74 D HA 0.118 4.758 4.640 0.000 0.000 0.264 74 D C -2.103 174.181 176.300 -0.026 0.000 1.240 74 D CA -1.800 52.155 54.000 -0.075 0.000 0.893 74 D CB 1.085 41.858 40.800 -0.045 0.000 1.198 74 D HN -0.188 nan 8.370 nan 0.000 0.514 75 P HA -0.220 nan 4.420 nan 0.000 0.223 75 P C 0.930 178.316 177.300 0.144 0.000 1.140 75 P CA 0.745 63.903 63.100 0.097 0.000 0.783 75 P CB 0.609 32.342 31.700 0.055 0.000 0.759 76 E N 1.692 121.930 120.200 0.063 0.000 1.992 76 E HA -0.168 4.182 4.350 0.000 0.000 0.202 76 E C 2.146 178.774 176.600 0.047 0.000 1.007 76 E CA 1.436 57.861 56.400 0.042 0.000 0.857 76 E CB -0.972 28.738 29.700 0.017 0.000 0.796 76 E HN -0.034 nan 8.360 nan 0.000 0.486 77 R N -0.768 119.754 120.500 0.037 0.000 2.355 77 R HA -0.157 4.184 4.340 0.000 0.000 0.219 77 R C 2.029 178.365 176.300 0.059 0.000 1.107 77 R CA 0.851 56.966 56.100 0.025 0.000 1.021 77 R CB -0.399 29.910 30.300 0.015 0.000 0.852 77 R HN 0.350 nan 8.270 nan 0.000 0.475 78 Y N 1.186 121.465 120.300 -0.036 0.000 2.153 78 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 78 Y C 2.039 177.928 175.900 -0.018 0.000 1.127 78 Y CA 1.429 59.513 58.100 -0.027 0.000 1.131 78 Y CB -0.083 38.356 38.460 -0.036 0.000 0.995 78 Y HN -0.132 nan 8.280 nan 0.000 0.505 79 R N 0.222 120.684 120.500 -0.064 0.000 2.091 79 R HA -0.156 4.184 4.340 0.000 0.000 0.238 79 R C 2.500 178.713 176.300 -0.145 0.000 1.136 79 R CA 1.156 57.163 56.100 -0.154 0.000 0.959 79 R CB -0.869 29.404 30.300 -0.045 0.000 0.856 79 R HN 0.423 nan 8.270 nan 0.000 0.437 80 A N 2.096 124.865 122.820 -0.085 0.000 1.852 80 A HA -0.234 4.086 4.320 0.000 0.000 0.217 80 A C 2.180 179.696 177.584 -0.112 0.000 1.215 80 A CA 1.616 53.603 52.037 -0.084 0.000 0.641 80 A CB -0.991 17.972 19.000 -0.062 0.000 0.838 80 A HN 0.354 nan 8.150 nan 0.000 0.450 81 L N -0.372 120.788 121.223 -0.104 0.000 1.963 81 L HA -0.261 4.079 4.340 0.000 0.000 0.220 81 L C 2.466 179.264 176.870 -0.120 0.000 1.076 81 L CA 2.194 56.978 54.840 -0.092 0.000 0.772 81 L CB -0.473 41.573 42.059 -0.020 0.000 0.892 81 L HN 0.563 nan 8.230 nan 0.000 0.435 82 I N -0.254 120.180 120.570 -0.226 0.000 2.496 82 I HA -0.480 3.690 4.170 0.000 0.000 0.220 82 I C 2.682 178.710 176.117 -0.149 0.000 0.937 82 I CA 2.094 63.228 61.300 -0.276 0.000 1.248 82 I CB -0.713 37.015 38.000 -0.454 0.000 0.955 82 I HN 0.527 nan 8.210 nan 0.000 0.374 83 E N 1.250 121.367 120.200 -0.138 0.000 2.055 83 E HA -0.327 4.023 4.350 0.000 0.000 0.209 83 E C 2.067 178.623 176.600 -0.074 0.000 1.036 83 E CA 2.173 58.518 56.400 -0.092 0.000 0.849 83 E CB -0.353 29.297 29.700 -0.083 0.000 0.767 83 E HN 0.331 nan 8.360 nan 0.000 0.461 84 K N -0.076 120.270 120.400 -0.090 0.000 2.066 84 K HA -0.216 4.104 4.320 0.000 0.000 0.221 84 K C 2.473 179.052 176.600 -0.036 0.000 1.056 84 K CA 2.227 58.459 56.287 -0.093 0.000 0.950 84 K CB -0.336 32.061 32.500 -0.172 0.000 0.726 84 K HN 0.172 nan 8.250 nan 0.000 0.456 85 L N -1.834 119.390 121.223 0.001 0.000 2.027 85 L HA -0.088 4.252 4.340 0.000 0.000 0.206 85 L C 1.720 178.603 176.870 0.021 0.000 1.074 85 L CA 1.585 56.458 54.840 0.055 0.000 0.745 85 L CB -0.406 41.704 42.059 0.085 0.000 0.898 85 L HN 0.788 nan 8.230 nan 0.000 0.433 86 G N -0.484 108.310 108.800 -0.010 0.000 2.168 86 G HA2 -0.199 3.761 3.960 0.000 0.000 0.197 86 G HA3 -0.199 3.761 3.960 0.000 0.000 0.197 86 G C -0.030 174.863 174.900 -0.011 0.000 0.997 86 G CA -0.401 44.691 45.100 -0.012 0.000 0.658 86 G HN 0.112 nan 8.290 nan 0.000 0.513 87 I N 1.108 121.669 120.570 -0.015 0.000 2.638 87 I HA 0.630 4.800 4.170 0.000 0.000 0.286 87 I C 0.984 177.092 176.117 -0.014 0.000 1.088 87 I CA -0.603 60.693 61.300 -0.005 0.000 1.397 87 I CB 0.554 38.559 38.000 0.009 0.000 1.414 87 I HN 0.335 nan 8.210 nan 0.000 0.566 88 R N 2.749 123.251 120.500 0.004 0.000 1.124 88 R HA 0.021 4.361 4.340 0.000 0.000 0.425 88 R C -0.490 175.811 176.300 0.002 0.000 1.336 88 R CA 0.625 56.730 56.100 0.008 0.000 0.984 88 R CB -1.493 28.811 30.300 0.007 0.000 3.079 88 R HN 1.099 nan 8.270 nan 0.000 0.509 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925