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 3kiu_1_o 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 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N -0.699 119.856 120.570 -0.024 0.000 2.268 3 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 3 I C 0.576 176.685 176.117 -0.013 0.000 1.125 3 I CA -0.604 60.687 61.300 -0.016 0.000 1.236 3 I CB 0.127 38.117 38.000 -0.016 0.000 1.469 3 I HN 0.383 nan 8.210 nan 0.000 0.512 4 T N 1.682 116.230 114.554 -0.010 0.000 2.906 4 T HA 0.032 4.382 4.350 -0.000 0.000 0.329 4 T C 1.074 175.771 174.700 -0.004 0.000 1.091 4 T CA -0.113 61.983 62.100 -0.007 0.000 1.127 4 T CB 0.840 69.705 68.868 -0.005 0.000 1.035 4 T HN 0.691 nan 8.240 nan 0.000 0.547 5 K N 1.696 122.094 120.400 -0.003 0.000 2.089 5 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 5 K C 2.351 178.952 176.600 0.003 0.000 1.048 5 K CA 2.265 58.552 56.287 -0.001 0.000 0.926 5 K CB -0.189 32.311 32.500 -0.000 0.000 0.714 5 K HN 0.753 nan 8.250 nan 0.000 0.448 6 E N 1.155 121.357 120.200 0.003 0.000 2.001 6 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 6 E C 2.093 178.698 176.600 0.008 0.000 1.002 6 E CA 1.156 57.559 56.400 0.006 0.000 0.819 6 E CB -0.255 29.448 29.700 0.005 0.000 0.769 6 E HN 0.339 nan 8.360 nan 0.000 0.454 7 E N 1.126 121.330 120.200 0.006 0.000 2.172 7 E HA -0.310 4.040 4.350 -0.000 0.000 0.213 7 E C 2.109 178.716 176.600 0.011 0.000 1.051 7 E CA 1.732 58.137 56.400 0.008 0.000 0.860 7 E CB -0.204 29.498 29.700 0.003 0.000 0.755 7 E HN 0.129 nan 8.360 nan 0.000 0.462 8 K N 0.363 120.767 120.400 0.006 0.000 1.977 8 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 8 K C 2.360 178.970 176.600 0.016 0.000 1.051 8 K CA 1.739 58.029 56.287 0.006 0.000 0.953 8 K CB 0.021 32.522 32.500 0.001 0.000 0.727 8 K HN -0.011 nan 8.250 nan 0.000 0.445 9 Q N 1.074 120.883 119.800 0.016 0.000 2.047 9 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 9 Q C 1.987 178.006 176.000 0.032 0.000 1.005 9 Q CA 1.996 57.812 55.803 0.022 0.000 0.866 9 Q CB -0.709 28.040 28.738 0.018 0.000 0.938 9 Q HN 0.230 nan 8.270 nan 0.000 0.414 10 K N 0.584 121.002 120.400 0.030 0.000 2.005 10 K HA -0.210 4.110 4.320 -0.000 0.000 0.229 10 K C 2.011 178.651 176.600 0.067 0.000 1.050 10 K CA 2.420 58.730 56.287 0.039 0.000 0.994 10 K CB -1.065 31.455 32.500 0.034 0.000 0.736 10 K HN 0.094 nan 8.250 nan 0.000 0.448 11 V N 1.105 121.066 119.914 0.079 0.000 2.317 11 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 11 V C 2.439 178.641 176.094 0.179 0.000 1.065 11 V CA 2.333 64.716 62.300 0.137 0.000 1.049 11 V CB -0.492 31.370 31.823 0.064 0.000 0.651 11 V HN 0.377 nan 8.190 nan 0.000 0.450 12 I N -0.282 120.345 120.570 0.094 0.000 2.099 12 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 12 I C 2.629 178.803 176.117 0.095 0.000 1.066 12 I CA 1.932 63.281 61.300 0.081 0.000 1.324 12 I CB -0.591 37.432 38.000 0.038 0.000 1.037 12 I HN 0.359 nan 8.210 nan 0.000 0.401 13 Q N 0.106 119.944 119.800 0.063 0.000 2.439 13 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 13 Q C 1.858 177.871 176.000 0.023 0.000 0.978 13 Q CA 1.139 56.964 55.803 0.036 0.000 0.897 13 Q CB -0.120 28.634 28.738 0.025 0.000 0.956 13 Q HN 0.425 nan 8.270 nan 0.000 0.483 14 E N 0.089 120.326 120.200 0.061 0.000 2.170 14 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 14 E C 0.677 177.163 176.600 -0.191 0.000 0.981 14 E CA 0.951 57.329 56.400 -0.035 0.000 0.830 14 E CB 0.091 29.816 29.700 0.041 0.000 0.775 14 E HN 0.287 nan 8.360 nan 0.000 0.470 15 F N 0.273 120.202 119.950 -0.036 0.000 2.704 15 F HA 0.505 5.032 4.527 -0.000 0.000 0.304 15 F C 1.011 176.766 175.800 -0.075 0.000 1.094 15 F CA 0.084 58.056 58.000 -0.047 0.000 1.275 15 F CB -0.105 38.871 39.000 -0.040 0.000 1.073 15 F HN 0.001 nan 8.300 nan 0.000 0.586 16 A N 0.744 123.588 122.820 0.040 0.000 2.521 16 A HA 0.089 4.409 4.320 -0.000 0.000 0.237 16 A C 1.605 179.098 177.584 -0.152 0.000 1.087 16 A CA -0.002 51.988 52.037 -0.078 0.000 0.777 16 A CB 0.458 19.410 19.000 -0.080 0.000 1.035 16 A HN 0.250 nan 8.150 nan 0.000 0.510 17 R N -0.499 119.790 120.500 -0.351 0.000 2.105 17 R HA 0.146 4.486 4.340 -0.000 0.000 0.214 17 R C -0.629 175.537 176.300 -0.223 0.000 1.091 17 R CA 0.951 56.843 56.100 -0.347 0.000 1.007 17 R CB -0.189 29.795 30.300 -0.528 0.000 0.912 17 R HN 0.785 nan 8.270 nan 0.000 0.450 18 F N -0.610 119.354 119.950 0.023 0.000 2.596 18 F HA 0.525 5.052 4.527 0.000 0.000 0.311 18 F C -2.873 172.936 175.800 0.016 0.000 1.116 18 F CA -4.231 53.779 58.000 0.015 0.000 0.957 18 F CB 0.166 39.175 39.000 0.016 0.000 1.250 18 F HN -0.252 nan 8.300 nan 0.000 0.444 19 P HA 0.178 nan 4.420 nan 0.000 0.255 19 P C 0.540 177.981 177.300 0.235 0.000 1.141 19 P CA 1.995 65.194 63.100 0.166 0.000 0.767 19 P CB -0.058 31.710 31.700 0.114 0.000 0.726 20 G N 2.401 111.301 108.800 0.167 0.000 2.638 20 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.269 20 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.269 20 G C -0.505 174.540 174.900 0.242 0.000 1.141 20 G CA -0.381 44.825 45.100 0.175 0.000 1.081 20 G HN 0.638 nan 8.290 nan 0.000 0.527 21 D N 0.959 121.402 120.400 0.072 0.000 2.441 21 D HA 0.424 5.064 4.640 -0.000 0.000 0.287 21 D C 1.370 177.651 176.300 -0.032 0.000 1.198 21 D CA 0.194 54.153 54.000 -0.068 0.000 0.894 21 D CB -0.015 40.517 40.800 -0.446 0.000 1.070 21 D HN 0.287 nan 8.370 nan 0.000 0.499 22 T N -0.548 114.022 114.554 0.026 0.000 3.332 22 T HA 0.576 4.926 4.350 -0.000 0.000 0.246 22 T C 0.840 175.547 174.700 0.011 0.000 0.943 22 T CA -0.146 61.964 62.100 0.017 0.000 0.922 22 T CB 0.688 69.573 68.868 0.029 0.000 1.086 22 T HN 0.250 nan 8.240 nan 0.000 0.590 23 G N 0.403 109.202 108.800 -0.002 0.000 3.159 23 G HA2 0.530 4.490 3.960 -0.000 0.000 0.150 23 G HA3 0.530 4.490 3.960 -0.000 0.000 0.150 23 G C -0.445 174.445 174.900 -0.017 0.000 1.193 23 G CA 0.037 45.136 45.100 -0.001 0.000 1.177 23 G HN 1.009 nan 8.290 nan 0.000 0.635 24 S N -1.903 113.794 115.700 -0.005 0.000 3.217 24 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 24 S C 1.301 175.909 174.600 0.015 0.000 1.078 24 S CA 1.305 59.502 58.200 -0.004 0.000 1.169 24 S CB -1.102 62.055 63.200 -0.072 0.000 0.822 24 S HN 1.490 nan 8.310 nan 0.000 0.256 25 T N 4.749 119.337 114.554 0.058 0.000 2.607 25 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 25 T C 1.587 176.322 174.700 0.059 0.000 1.049 25 T CA 1.936 64.087 62.100 0.086 0.000 1.162 25 T CB -0.566 68.420 68.868 0.196 0.000 0.863 25 T HN 0.809 nan 8.240 nan 0.000 0.424 26 E N 0.288 120.527 120.200 0.065 0.000 2.339 26 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 26 E C 2.065 178.687 176.600 0.036 0.000 1.015 26 E CA 0.782 57.223 56.400 0.069 0.000 0.841 26 E CB -0.183 29.574 29.700 0.096 0.000 0.754 26 E HN 0.336 nan 8.360 nan 0.000 0.508 27 V N 0.385 120.303 119.914 0.007 0.000 2.490 27 V HA -0.156 3.964 4.120 -0.000 0.000 0.238 27 V C 2.028 178.084 176.094 -0.063 0.000 1.056 27 V CA 0.971 63.258 62.300 -0.022 0.000 1.075 27 V CB -0.404 31.415 31.823 -0.007 0.000 0.746 27 V HN 0.111 nan 8.190 nan 0.000 0.479 28 Q N -0.008 119.769 119.800 -0.037 0.000 2.290 28 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 28 Q C 2.153 178.119 176.000 -0.057 0.000 0.991 28 Q CA 1.958 57.738 55.803 -0.039 0.000 0.893 28 Q CB -0.480 28.244 28.738 -0.024 0.000 0.913 28 Q HN 0.538 nan 8.270 nan 0.000 0.428 29 V N 0.657 120.532 119.914 -0.066 0.000 2.221 29 V HA -0.273 3.847 4.120 -0.000 0.000 0.240 29 V C 2.258 178.254 176.094 -0.164 0.000 1.041 29 V CA 1.834 64.082 62.300 -0.086 0.000 0.991 29 V CB -1.148 30.634 31.823 -0.068 0.000 0.634 29 V HN 0.461 nan 8.190 nan 0.000 0.450 30 A N -0.300 122.342 122.820 -0.298 0.000 1.958 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 30 A C 2.224 179.648 177.584 -0.267 0.000 1.178 30 A CA 1.933 53.688 52.037 -0.470 0.000 0.642 30 A CB -0.672 17.731 19.000 -0.994 0.000 0.816 30 A HN 0.430 nan 8.150 nan 0.000 0.453 31 L N -0.840 120.277 121.223 -0.176 0.000 2.012 31 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 31 L C 2.603 179.424 176.870 -0.082 0.000 1.073 31 L CA 1.833 56.612 54.840 -0.102 0.000 0.748 31 L CB -1.039 40.980 42.059 -0.066 0.000 0.891 31 L HN 0.459 nan 8.230 nan 0.000 0.431 32 L N -1.272 119.904 121.223 -0.079 0.000 2.044 32 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 32 L C 2.499 179.334 176.870 -0.059 0.000 1.075 32 L CA 1.230 56.036 54.840 -0.055 0.000 0.747 32 L CB -0.874 41.159 42.059 -0.043 0.000 0.903 32 L HN 0.233 nan 8.230 nan 0.000 0.435 33 T N 0.780 115.283 114.554 -0.085 0.000 2.620 33 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 33 T C 1.801 176.463 174.700 -0.062 0.000 1.044 33 T CA 2.168 64.219 62.100 -0.080 0.000 1.161 33 T CB -0.464 68.328 68.868 -0.127 0.000 0.862 33 T HN 0.170 nan 8.240 nan 0.000 0.438 34 L N 0.805 121.983 121.223 -0.075 0.000 1.961 34 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 34 L C 2.724 179.577 176.870 -0.028 0.000 1.072 34 L CA 1.741 56.552 54.840 -0.048 0.000 0.749 34 L CB -0.345 41.684 42.059 -0.051 0.000 0.889 34 L HN 0.081 nan 8.230 nan 0.000 0.432 35 R N -0.272 120.210 120.500 -0.030 0.000 2.159 35 R HA -0.260 4.080 4.340 -0.000 0.000 0.252 35 R C 2.179 178.477 176.300 -0.004 0.000 1.144 35 R CA 2.396 58.485 56.100 -0.017 0.000 0.961 35 R CB -0.965 29.323 30.300 -0.019 0.000 0.877 35 R HN 0.472 nan 8.270 nan 0.000 0.444 36 I N 0.989 121.555 120.570 -0.006 0.000 2.036 36 I HA -0.364 3.806 4.170 -0.000 0.000 0.231 36 I C 2.005 178.134 176.117 0.019 0.000 1.044 36 I CA 1.813 63.118 61.300 0.009 0.000 1.315 36 I CB -0.667 37.333 38.000 0.001 0.000 1.051 36 I HN 0.328 nan 8.210 nan 0.000 0.391 37 N N 0.338 119.043 118.700 0.008 0.000 2.089 37 N HA -0.271 4.469 4.740 -0.000 0.000 0.198 37 N C 1.944 177.469 175.510 0.025 0.000 1.017 37 N CA 1.495 54.553 53.050 0.014 0.000 0.880 37 N CB -0.262 38.227 38.487 0.003 0.000 1.042 37 N HN 0.338 nan 8.380 nan 0.000 0.446 38 R N 0.738 121.249 120.500 0.019 0.000 2.070 38 R HA -0.070 4.269 4.340 -0.000 0.000 0.233 38 R C 2.344 178.677 176.300 0.055 0.000 1.137 38 R CA 0.810 56.926 56.100 0.026 0.000 0.945 38 R CB -0.637 29.667 30.300 0.007 0.000 0.845 38 R HN 0.290 nan 8.270 nan 0.000 0.430 39 L N 1.018 122.274 121.223 0.055 0.000 2.127 39 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 39 L C 2.288 179.231 176.870 0.121 0.000 1.089 39 L CA 1.855 56.757 54.840 0.102 0.000 0.757 39 L CB -0.784 41.323 42.059 0.080 0.000 0.899 39 L HN 0.190 nan 8.230 nan 0.000 0.434 40 S N -0.247 115.499 115.700 0.077 0.000 2.348 40 S HA -0.254 4.216 4.470 -0.000 0.000 0.221 40 S C 1.837 176.466 174.600 0.049 0.000 1.033 40 S CA 1.657 59.892 58.200 0.058 0.000 1.010 40 S CB -0.169 63.056 63.200 0.042 0.000 0.891 40 S HN 0.505 nan 8.310 nan 0.000 0.442 41 E N 0.118 120.353 120.200 0.059 0.000 2.160 41 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 41 E C 1.829 178.486 176.600 0.094 0.000 0.991 41 E CA 1.649 58.085 56.400 0.061 0.000 0.810 41 E CB -0.431 29.303 29.700 0.057 0.000 0.742 41 E HN 0.820 nan 8.360 nan 0.000 0.466 42 H N -0.315 118.764 119.070 0.015 0.000 2.357 42 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 42 H C 1.802 177.153 175.328 0.039 0.000 1.082 42 H CA 1.674 57.721 56.048 -0.001 0.000 1.342 42 H CB -0.263 29.461 29.762 -0.064 0.000 1.389 42 H HN 0.181 nan 8.280 nan 0.000 0.511 43 L N 0.001 121.096 121.223 -0.213 0.000 2.109 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 43 L C 2.633 179.422 176.870 -0.135 0.000 1.086 43 L CA 1.395 56.081 54.840 -0.256 0.000 0.760 43 L CB -0.417 41.570 42.059 -0.120 0.000 0.910 43 L HN 0.271 nan 8.230 nan 0.000 0.437 44 K N -0.036 120.329 120.400 -0.057 0.000 2.113 44 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 44 K C 1.832 178.417 176.600 -0.025 0.000 1.047 44 K CA 1.422 57.690 56.287 -0.032 0.000 0.928 44 K CB 0.117 32.616 32.500 -0.002 0.000 0.716 44 K HN 0.114 nan 8.250 nan 0.000 0.446 45 V N -0.245 119.680 119.914 0.018 0.000 2.374 45 V HA -0.081 4.039 4.120 -0.000 0.000 0.241 45 V C 0.284 176.343 176.094 -0.058 0.000 1.034 45 V CA 1.021 63.339 62.300 0.029 0.000 1.037 45 V CB -0.386 31.541 31.823 0.174 0.000 0.682 45 V HN 0.248 nan 8.190 nan 0.000 0.463 46 H N 0.850 119.802 119.070 -0.196 0.000 2.818 46 H HA 0.346 4.902 4.556 0.000 0.000 0.269 46 H C 0.818 175.984 175.328 -0.270 0.000 1.277 46 H CA -0.337 55.579 56.048 -0.220 0.000 1.290 46 H CB 0.203 29.810 29.762 -0.257 0.000 1.479 46 H HN 0.274 nan 8.280 nan 0.000 0.507 47 K N 1.416 121.736 120.400 -0.135 0.000 2.418 47 K HA -0.002 4.318 4.320 -0.000 0.000 0.195 47 K C 1.264 177.682 176.600 -0.304 0.000 1.035 47 K CA 0.337 56.512 56.287 -0.186 0.000 1.003 47 K CB 0.433 32.856 32.500 -0.129 0.000 0.793 47 K HN 0.164 nan 8.250 nan 0.000 0.494 48 K N 1.076 121.322 120.400 -0.256 0.000 2.167 48 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 48 K C 0.505 176.836 176.600 -0.448 0.000 1.052 48 K CA 0.594 56.677 56.287 -0.341 0.000 0.956 48 K CB -0.247 32.177 32.500 -0.126 0.000 0.735 48 K HN 0.063 nan 8.250 nan 0.000 0.451 49 D N 1.964 122.226 120.400 -0.229 0.000 2.479 49 D HA -0.097 4.543 4.640 -0.000 0.000 0.253 49 D C 0.672 176.936 176.300 -0.059 0.000 1.278 49 D CA 0.317 54.272 54.000 -0.074 0.000 1.145 49 D CB -0.053 40.730 40.800 -0.029 0.000 1.118 49 D HN 0.125 nan 8.370 nan 0.000 0.513 50 H N 1.799 120.963 119.070 0.155 0.000 2.529 50 H HA -0.036 4.520 4.556 -0.000 0.000 0.277 50 H C 1.077 176.449 175.328 0.073 0.000 0.999 50 H CA 0.757 56.866 56.048 0.102 0.000 1.256 50 H CB 0.335 30.108 29.762 0.018 0.000 1.402 50 H HN 0.574 nan 8.280 nan 0.000 0.566 51 H N -0.197 118.980 119.070 0.179 0.000 2.317 51 H HA 0.017 4.573 4.556 -0.000 0.000 0.304 51 H C 2.399 177.793 175.328 0.111 0.000 1.067 51 H CA 1.349 57.470 56.048 0.122 0.000 1.352 51 H CB 0.010 29.823 29.762 0.085 0.000 1.398 51 H HN 0.061 nan 8.280 nan 0.000 0.510 52 S N -0.342 115.510 115.700 0.253 0.000 2.419 52 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 52 S C 1.933 176.646 174.600 0.187 0.000 1.019 52 S CA 1.239 59.554 58.200 0.192 0.000 0.982 52 S CB -0.366 62.971 63.200 0.227 0.000 0.789 52 S HN 0.592 nan 8.310 nan 0.000 0.490 53 H N 1.307 120.427 119.070 0.082 0.000 2.321 53 H HA -0.061 4.495 4.556 0.000 0.000 0.300 53 H C 2.613 177.969 175.328 0.046 0.000 1.087 53 H CA 1.461 57.544 56.048 0.059 0.000 1.319 53 H CB -0.059 29.751 29.762 0.080 0.000 1.379 53 H HN 0.238 nan 8.280 nan 0.000 0.501 54 R N 0.272 120.741 120.500 -0.051 0.000 2.115 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 54 R C 2.626 178.872 176.300 -0.090 0.000 1.133 54 R CA 1.723 57.741 56.100 -0.138 0.000 0.935 54 R CB -0.876 29.390 30.300 -0.057 0.000 0.853 54 R HN 0.468 nan 8.270 nan 0.000 0.433 55 G N 1.607 110.400 108.800 -0.010 0.000 2.505 55 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 55 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 55 G C 1.360 176.253 174.900 -0.012 0.000 1.145 55 G CA 0.995 46.095 45.100 0.001 0.000 0.761 55 G HN 0.342 nan 8.290 nan 0.000 0.571 56 L N 0.738 121.962 121.223 0.001 0.000 1.978 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.218 56 L C 2.869 179.720 176.870 -0.033 0.000 1.075 56 L CA 1.722 56.569 54.840 0.011 0.000 0.767 56 L CB -0.758 41.351 42.059 0.083 0.000 0.890 56 L HN 0.291 nan 8.230 nan 0.000 0.434 57 L N -1.462 119.696 121.223 -0.108 0.000 1.997 57 L HA -0.344 3.996 4.340 -0.000 0.000 0.216 57 L C 2.641 179.477 176.870 -0.055 0.000 1.074 57 L CA 2.242 57.022 54.840 -0.100 0.000 0.763 57 L CB -0.692 41.267 42.059 -0.166 0.000 0.890 57 L HN 0.383 nan 8.230 nan 0.000 0.434 58 M N -1.219 118.349 119.600 -0.053 0.000 2.106 58 M HA -0.281 4.199 4.480 -0.000 0.000 0.259 58 M C 2.416 178.704 176.300 -0.021 0.000 1.068 58 M CA 1.921 57.201 55.300 -0.033 0.000 1.100 58 M CB -0.418 32.166 32.600 -0.028 0.000 1.351 58 M HN 0.275 nan 8.290 nan 0.000 0.404 59 M N -0.403 119.187 119.600 -0.017 0.000 2.067 59 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 59 M C 2.224 178.518 176.300 -0.009 0.000 1.069 59 M CA 1.423 56.717 55.300 -0.011 0.000 1.117 59 M CB -0.537 32.059 32.600 -0.006 0.000 1.334 59 M HN 0.122 nan 8.290 nan 0.000 0.407 60 V N 0.301 120.211 119.914 -0.007 0.000 2.324 60 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 60 V C 2.504 178.599 176.094 0.001 0.000 1.060 60 V CA 2.172 64.471 62.300 -0.000 0.000 1.042 60 V CB -1.905 29.920 31.823 0.003 0.000 0.650 60 V HN 0.659 nan 8.190 nan 0.000 0.450 61 G N -0.928 107.868 108.800 -0.006 0.000 2.434 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.214 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.214 61 G C 1.477 176.378 174.900 0.002 0.000 1.202 61 G CA 1.018 46.117 45.100 -0.003 0.000 0.788 61 G HN 0.482 nan 8.290 nan 0.000 0.539 62 Q N 0.364 120.161 119.800 -0.004 0.000 2.062 62 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 62 Q C 2.502 178.504 176.000 0.005 0.000 0.996 62 Q CA 2.277 58.077 55.803 -0.004 0.000 0.859 62 Q CB -0.399 28.333 28.738 -0.011 0.000 0.920 62 Q HN 0.519 nan 8.270 nan 0.000 0.415 63 R N -0.346 120.156 120.500 0.004 0.000 2.103 63 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 63 R C 2.423 178.744 176.300 0.034 0.000 1.142 63 R CA 1.704 57.811 56.100 0.011 0.000 0.960 63 R CB -0.246 30.055 30.300 0.001 0.000 0.858 63 R HN 0.295 nan 8.270 nan 0.000 0.439 64 R N 0.308 120.829 120.500 0.034 0.000 2.096 64 R HA -0.216 4.124 4.340 -0.000 0.000 0.229 64 R C 2.031 178.367 176.300 0.060 0.000 1.134 64 R CA 2.055 58.185 56.100 0.050 0.000 0.917 64 R CB -0.203 30.119 30.300 0.035 0.000 0.832 64 R HN 0.074 nan 8.270 nan 0.000 0.430 65 R N 0.439 120.965 120.500 0.044 0.000 2.222 65 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 65 R C 2.262 178.619 176.300 0.095 0.000 1.112 65 R CA 2.206 58.337 56.100 0.053 0.000 0.897 65 R CB -1.458 28.858 30.300 0.026 0.000 0.882 65 R HN 0.216 nan 8.270 nan 0.000 0.429 66 L N 0.132 121.406 121.223 0.085 0.000 2.011 66 L HA -0.252 4.088 4.340 -0.000 0.000 0.225 66 L C 2.418 179.405 176.870 0.196 0.000 1.084 66 L CA 1.839 56.762 54.840 0.138 0.000 0.791 66 L CB -1.052 41.056 42.059 0.082 0.000 0.898 66 L HN 0.177 nan 8.230 nan 0.000 0.440 67 L N -1.238 120.079 121.223 0.157 0.000 2.081 67 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 67 L C 2.780 179.728 176.870 0.131 0.000 1.080 67 L CA 1.580 56.550 54.840 0.216 0.000 0.754 67 L CB -0.481 41.728 42.059 0.250 0.000 0.893 67 L HN 0.273 nan 8.230 nan 0.000 0.433 68 R N -1.286 119.259 120.500 0.077 0.000 2.073 68 R HA -0.223 4.117 4.340 -0.000 0.000 0.229 68 R C 2.479 178.771 176.300 -0.014 0.000 1.120 68 R CA 1.469 57.562 56.100 -0.013 0.000 0.967 68 R CB -0.410 29.901 30.300 0.019 0.000 0.862 68 R HN 0.332 nan 8.270 nan 0.000 0.436 69 Y N 1.163 121.449 120.300 -0.024 0.000 2.145 69 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 69 Y C 1.980 177.871 175.900 -0.015 0.000 1.145 69 Y CA 1.859 59.949 58.100 -0.017 0.000 1.148 69 Y CB -0.427 38.033 38.460 0.001 0.000 0.981 69 Y HN 0.127 nan 8.280 nan 0.000 0.507 70 L N 0.228 121.417 121.223 -0.056 0.000 2.093 70 L HA -0.219 4.122 4.340 -0.000 0.000 0.208 70 L C 2.650 179.429 176.870 -0.152 0.000 1.085 70 L CA 1.992 56.771 54.840 -0.101 0.000 0.755 70 L CB -0.547 41.594 42.059 0.137 0.000 0.904 70 L HN 0.436 nan 8.230 nan 0.000 0.435 71 Q N -0.374 119.287 119.800 -0.232 0.000 2.119 71 Q HA -0.265 4.075 4.340 -0.000 0.000 0.201 71 Q C 2.293 178.109 176.000 -0.307 0.000 0.972 71 Q CA 1.440 56.967 55.803 -0.459 0.000 0.847 71 Q CB -0.016 28.133 28.738 -0.982 0.000 0.903 71 Q HN 0.451 nan 8.270 nan 0.000 0.433 72 R N 0.104 120.435 120.500 -0.281 0.000 2.092 72 R HA -0.151 4.189 4.340 -0.000 0.000 0.226 72 R C 2.210 178.364 176.300 -0.242 0.000 1.140 72 R CA 1.789 57.751 56.100 -0.229 0.000 0.910 72 R CB -0.106 30.075 30.300 -0.198 0.000 0.822 72 R HN 0.216 nan 8.270 nan 0.000 0.433 73 E N 0.181 120.153 120.200 -0.381 0.000 2.160 73 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 73 E C -0.233 176.250 176.600 -0.195 0.000 0.991 73 E CA 1.014 57.214 56.400 -0.333 0.000 0.810 73 E CB -0.094 29.261 29.700 -0.576 0.000 0.742 73 E HN 0.280 nan 8.360 nan 0.000 0.466 74 D N -1.329 118.966 120.400 -0.175 0.000 2.323 74 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 74 D C -2.190 174.088 176.300 -0.036 0.000 1.347 74 D CA -1.768 52.186 54.000 -0.077 0.000 0.988 74 D CB 1.481 42.258 40.800 -0.038 0.000 1.314 74 D HN -0.192 nan 8.370 nan 0.000 0.564 75 P HA -0.099 nan 4.420 nan 0.000 0.230 75 P C 0.804 178.153 177.300 0.080 0.000 1.158 75 P CA 0.592 63.691 63.100 -0.001 0.000 0.769 75 P CB 0.898 32.584 31.700 -0.023 0.000 0.807 76 E N 2.511 122.747 120.200 0.060 0.000 2.022 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 76 E C 2.048 178.700 176.600 0.086 0.000 0.969 76 E CA 1.118 57.557 56.400 0.065 0.000 0.834 76 E CB -1.009 28.713 29.700 0.037 0.000 0.798 76 E HN 0.115 nan 8.360 nan 0.000 0.467 77 R N -0.059 120.486 120.500 0.074 0.000 2.421 77 R HA -0.133 4.207 4.340 -0.000 0.000 0.208 77 R C 1.815 178.180 176.300 0.109 0.000 1.103 77 R CA 1.002 57.146 56.100 0.074 0.000 1.065 77 R CB -0.799 29.539 30.300 0.063 0.000 0.839 77 R HN 0.282 nan 8.270 nan 0.000 0.480 78 Y N 2.177 122.482 120.300 0.008 0.000 2.153 78 Y HA 0.009 4.559 4.550 0.000 0.000 0.289 78 Y C 2.084 177.995 175.900 0.018 0.000 1.119 78 Y CA 1.013 59.118 58.100 0.009 0.000 1.116 78 Y CB -0.028 38.429 38.460 -0.005 0.000 1.004 78 Y HN -0.117 nan 8.280 nan 0.000 0.501 79 R N 0.465 120.974 120.500 0.015 0.000 2.117 79 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 79 R C 2.415 178.665 176.300 -0.083 0.000 1.143 79 R CA 1.344 57.402 56.100 -0.071 0.000 0.968 79 R CB -0.796 29.517 30.300 0.022 0.000 0.863 79 R HN 0.465 nan 8.270 nan 0.000 0.444 80 A N 1.549 124.353 122.820 -0.027 0.000 1.832 80 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 80 A C 2.126 179.713 177.584 0.005 0.000 1.200 80 A CA 1.121 53.154 52.037 -0.006 0.000 0.610 80 A CB -0.679 18.331 19.000 0.017 0.000 0.842 80 A HN 0.238 nan 8.150 nan 0.000 0.444 81 L N -0.544 120.691 121.223 0.019 0.000 2.079 81 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 81 L C 2.060 178.912 176.870 -0.030 0.000 1.081 81 L CA 1.679 56.557 54.840 0.062 0.000 0.752 81 L CB -0.425 41.668 42.059 0.056 0.000 0.896 81 L HN 0.486 nan 8.230 nan 0.000 0.433 82 I N -0.387 120.072 120.570 -0.185 0.000 2.130 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.232 82 I C 2.373 178.419 176.117 -0.119 0.000 1.064 82 I CA 1.813 62.971 61.300 -0.237 0.000 1.338 82 I CB -0.724 36.965 38.000 -0.519 0.000 1.084 82 I HN 0.519 nan 8.210 nan 0.000 0.404 83 E N 1.127 121.258 120.200 -0.115 0.000 2.033 83 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 83 E C 1.291 177.886 176.600 -0.009 0.000 1.011 83 E CA 1.515 57.883 56.400 -0.054 0.000 0.815 83 E CB -0.161 29.511 29.700 -0.046 0.000 0.755 83 E HN 0.390 nan 8.360 nan 0.000 0.451 84 K N 0.334 120.743 120.400 0.014 0.000 3.277 84 K HA 0.041 4.361 4.320 -0.000 0.000 0.291 84 K C 0.626 177.320 176.600 0.156 0.000 0.994 84 K CA 0.097 56.418 56.287 0.057 0.000 1.147 84 K CB 0.055 32.575 32.500 0.033 0.000 1.185 84 K HN 0.278 nan 8.250 nan 0.000 0.422 85 L N -1.858 119.421 121.223 0.093 0.000 5.022 85 L HA 0.054 4.394 4.340 -0.000 0.000 0.506 85 L C -0.171 176.706 176.870 0.012 0.000 0.878 85 L CA 0.084 54.975 54.840 0.084 0.000 1.998 85 L CB 0.559 42.639 42.059 0.035 0.000 1.806 85 L HN 0.422 nan 8.230 nan 0.000 0.606 86 G N 2.667 111.466 108.800 -0.001 0.000 2.349 86 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 86 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 86 G C -0.357 174.527 174.900 -0.027 0.000 0.736 86 G CA 0.791 45.882 45.100 -0.015 0.000 1.073 86 G HN 0.681 nan 8.290 nan 0.000 0.308 87 I N -2.660 117.884 120.570 -0.042 0.000 3.452 87 I HA 0.807 4.977 4.170 -0.000 0.000 0.319 87 I C 0.454 176.550 176.117 -0.035 0.000 1.262 87 I CA -1.688 59.589 61.300 -0.038 0.000 0.958 87 I CB 1.005 38.977 38.000 -0.048 0.000 1.311 87 I HN 0.394 nan 8.210 nan 0.000 0.463 88 R N 1.330 121.820 120.500 -0.017 0.000 2.728 88 R HA -0.081 4.259 4.340 -0.000 0.000 0.283 88 R C -0.609 175.699 176.300 0.013 0.000 0.956 88 R CA 0.943 57.050 56.100 0.012 0.000 0.785 88 R CB -1.718 28.593 30.300 0.018 0.000 2.035 88 R HN 1.208 nan 8.270 nan 0.000 0.510 89 G N 0.000 108.809 108.800 0.015 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 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925