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 3kix_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 -0.682 119.874 120.570 -0.024 0.000 2.268 3 I HA 0.400 4.570 4.170 0.000 0.000 0.290 3 I C 0.570 176.679 176.117 -0.013 0.000 1.125 3 I CA -0.607 60.684 61.300 -0.016 0.000 1.236 3 I CB 0.147 38.137 38.000 -0.016 0.000 1.469 3 I HN 0.379 nan 8.210 nan 0.000 0.512 4 T N 1.673 116.221 114.554 -0.010 0.000 2.906 4 T HA 0.038 4.388 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 -0.133 61.963 62.100 -0.007 0.000 1.127 4 T CB 0.859 69.724 68.868 -0.005 0.000 1.035 4 T HN 0.687 nan 8.240 nan 0.000 0.547 5 K N 1.664 122.062 120.400 -0.003 0.000 2.089 5 K HA -0.219 4.101 4.320 0.000 0.000 0.210 5 K C 2.350 178.952 176.600 0.003 0.000 1.048 5 K CA 2.264 58.550 56.287 -0.000 0.000 0.926 5 K CB -0.189 32.311 32.500 0.000 0.000 0.714 5 K HN 0.751 nan 8.250 nan 0.000 0.448 6 E N 1.146 121.348 120.200 0.003 0.000 2.001 6 E HA -0.207 4.144 4.350 0.000 0.000 0.195 6 E C 2.092 178.697 176.600 0.009 0.000 1.002 6 E CA 1.156 57.560 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 0.338 nan 8.360 nan 0.000 0.454 7 E N 1.121 121.325 120.200 0.007 0.000 2.172 7 E HA -0.311 4.039 4.350 0.000 0.000 0.213 7 E C 2.111 178.718 176.600 0.012 0.000 1.051 7 E CA 1.741 58.146 56.400 0.009 0.000 0.860 7 E CB -0.208 29.494 29.700 0.004 0.000 0.755 7 E HN 0.128 nan 8.360 nan 0.000 0.462 8 K N 0.359 120.763 120.400 0.007 0.000 1.977 8 K HA -0.256 4.064 4.320 0.000 0.000 0.218 8 K C 2.362 178.972 176.600 0.017 0.000 1.051 8 K CA 1.754 58.045 56.287 0.007 0.000 0.953 8 K CB 0.020 32.521 32.500 0.001 0.000 0.727 8 K HN -0.008 nan 8.250 nan 0.000 0.445 9 Q N 1.061 120.871 119.800 0.017 0.000 2.047 9 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 9 Q C 1.989 178.009 176.000 0.033 0.000 1.005 9 Q CA 1.993 57.809 55.803 0.022 0.000 0.866 9 Q CB -0.697 28.052 28.738 0.018 0.000 0.938 9 Q HN 0.229 nan 8.270 nan 0.000 0.414 10 K N 0.584 121.002 120.400 0.031 0.000 2.005 10 K HA -0.208 4.113 4.320 0.000 0.000 0.229 10 K C 2.011 178.652 176.600 0.067 0.000 1.050 10 K CA 2.404 58.715 56.287 0.039 0.000 0.994 10 K CB -1.051 31.470 32.500 0.034 0.000 0.736 10 K HN 0.095 nan 8.250 nan 0.000 0.448 11 V N 1.094 121.056 119.914 0.080 0.000 2.324 11 V HA -0.293 3.827 4.120 0.000 0.000 0.250 11 V C 2.438 178.641 176.094 0.181 0.000 1.060 11 V CA 2.309 64.692 62.300 0.139 0.000 1.042 11 V CB -0.483 31.380 31.823 0.066 0.000 0.650 11 V HN 0.372 nan 8.190 nan 0.000 0.450 12 I N -0.265 120.362 120.570 0.095 0.000 2.099 12 I HA -0.343 3.828 4.170 0.000 0.000 0.239 12 I C 2.631 178.806 176.117 0.097 0.000 1.066 12 I CA 1.923 63.273 61.300 0.082 0.000 1.324 12 I CB -0.583 37.441 38.000 0.039 0.000 1.037 12 I HN 0.358 nan 8.210 nan 0.000 0.401 13 Q N 0.101 119.939 119.800 0.063 0.000 2.439 13 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 13 Q C 1.858 177.871 176.000 0.022 0.000 0.978 13 Q CA 1.144 56.969 55.803 0.036 0.000 0.897 13 Q CB -0.122 28.631 28.738 0.026 0.000 0.956 13 Q HN 0.423 nan 8.270 nan 0.000 0.483 14 E N 0.103 120.338 120.200 0.060 0.000 2.170 14 E HA -0.088 4.262 4.350 0.000 0.000 0.191 14 E C 0.683 177.162 176.600 -0.203 0.000 0.981 14 E CA 0.963 57.339 56.400 -0.040 0.000 0.830 14 E CB 0.088 29.809 29.700 0.036 0.000 0.775 14 E HN 0.291 nan 8.360 nan 0.000 0.470 15 F N 0.257 120.186 119.950 -0.036 0.000 2.704 15 F HA 0.504 5.031 4.527 0.000 0.000 0.304 15 F C 1.023 176.778 175.800 -0.075 0.000 1.094 15 F CA 0.089 58.061 58.000 -0.047 0.000 1.275 15 F CB -0.108 38.868 39.000 -0.040 0.000 1.073 15 F HN 0.001 nan 8.300 nan 0.000 0.586 16 A N 0.752 123.596 122.820 0.041 0.000 2.521 16 A HA 0.084 4.404 4.320 0.000 0.000 0.237 16 A C 1.606 179.098 177.584 -0.153 0.000 1.087 16 A CA 0.011 52.001 52.037 -0.078 0.000 0.777 16 A CB 0.454 19.406 19.000 -0.079 0.000 1.035 16 A HN 0.251 nan 8.150 nan 0.000 0.510 17 R N -0.530 119.757 120.500 -0.355 0.000 2.105 17 R HA 0.149 4.489 4.340 0.000 0.000 0.214 17 R C -0.637 175.525 176.300 -0.231 0.000 1.091 17 R CA 0.946 56.833 56.100 -0.356 0.000 1.007 17 R CB -0.181 29.791 30.300 -0.547 0.000 0.912 17 R HN 0.786 nan 8.270 nan 0.000 0.450 18 F N -0.593 119.371 119.950 0.023 0.000 2.588 18 F HA 0.524 5.052 4.527 0.000 0.000 0.314 18 F C -2.876 172.933 175.800 0.016 0.000 1.134 18 F CA -4.252 53.758 58.000 0.015 0.000 0.961 18 F CB 0.157 39.166 39.000 0.016 0.000 1.239 18 F HN -0.250 nan 8.300 nan 0.000 0.448 19 P HA 0.177 nan 4.420 nan 0.000 0.255 19 P C 0.538 177.980 177.300 0.237 0.000 1.141 19 P CA 2.010 65.210 63.100 0.167 0.000 0.767 19 P CB -0.059 31.709 31.700 0.113 0.000 0.726 20 G N 2.399 111.301 108.800 0.169 0.000 2.638 20 G HA2 -0.132 3.828 3.960 0.000 0.000 0.269 20 G HA3 -0.132 3.828 3.960 0.000 0.000 0.269 20 G C -0.511 174.538 174.900 0.249 0.000 1.141 20 G CA -0.375 44.832 45.100 0.178 0.000 1.081 20 G HN 0.640 nan 8.290 nan 0.000 0.527 21 D N 0.968 121.416 120.400 0.080 0.000 2.441 21 D HA 0.420 5.060 4.640 0.000 0.000 0.287 21 D C 1.372 177.656 176.300 -0.027 0.000 1.198 21 D CA 0.197 54.163 54.000 -0.057 0.000 0.894 21 D CB -0.019 40.520 40.800 -0.434 0.000 1.070 21 D HN 0.293 nan 8.370 nan 0.000 0.499 22 T N -0.581 113.991 114.554 0.030 0.000 3.332 22 T HA 0.574 4.925 4.350 0.000 0.000 0.246 22 T C 0.844 175.551 174.700 0.013 0.000 0.943 22 T CA -0.130 61.981 62.100 0.020 0.000 0.922 22 T CB 0.679 69.565 68.868 0.030 0.000 1.086 22 T HN 0.252 nan 8.240 nan 0.000 0.590 23 G N 0.390 109.191 108.800 0.000 0.000 3.159 23 G HA2 0.527 4.487 3.960 0.000 0.000 0.150 23 G HA3 0.527 4.487 3.960 0.000 0.000 0.150 23 G C -0.452 174.440 174.900 -0.015 0.000 1.193 23 G CA 0.037 45.138 45.100 0.002 0.000 1.177 23 G HN 1.010 nan 8.290 nan 0.000 0.635 24 S N -1.882 113.816 115.700 -0.002 0.000 3.217 24 S HA -0.141 4.329 4.470 0.000 0.000 0.857 24 S C 1.303 175.913 174.600 0.017 0.000 1.078 24 S CA 1.307 59.506 58.200 -0.002 0.000 1.169 24 S CB -1.102 62.056 63.200 -0.071 0.000 0.822 24 S HN 1.501 nan 8.310 nan 0.000 0.256 25 T N 4.774 119.364 114.554 0.060 0.000 2.607 25 T HA -0.178 4.172 4.350 0.000 0.000 0.267 25 T C 1.587 176.323 174.700 0.059 0.000 1.049 25 T CA 1.952 64.105 62.100 0.089 0.000 1.162 25 T CB -0.563 68.424 68.868 0.199 0.000 0.863 25 T HN 0.810 nan 8.240 nan 0.000 0.424 26 E N 0.267 120.506 120.200 0.064 0.000 2.339 26 E HA -0.114 4.236 4.350 0.000 0.000 0.201 26 E C 2.072 178.692 176.600 0.033 0.000 1.015 26 E CA 0.793 57.233 56.400 0.067 0.000 0.841 26 E CB -0.179 29.577 29.700 0.093 0.000 0.754 26 E HN 0.337 nan 8.360 nan 0.000 0.508 27 V N 0.396 120.314 119.914 0.006 0.000 2.490 27 V HA -0.157 3.964 4.120 0.000 0.000 0.238 27 V C 2.029 178.085 176.094 -0.063 0.000 1.056 27 V CA 0.979 63.266 62.300 -0.023 0.000 1.075 27 V CB -0.401 31.418 31.823 -0.007 0.000 0.746 27 V HN 0.111 nan 8.190 nan 0.000 0.479 28 Q N -0.013 119.765 119.800 -0.037 0.000 2.290 28 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 28 Q C 2.150 178.116 176.000 -0.056 0.000 0.991 28 Q CA 1.945 57.725 55.803 -0.038 0.000 0.893 28 Q CB -0.474 28.251 28.738 -0.022 0.000 0.913 28 Q HN 0.540 nan 8.270 nan 0.000 0.428 29 V N 0.659 120.533 119.914 -0.065 0.000 2.221 29 V HA -0.272 3.848 4.120 0.000 0.000 0.240 29 V C 2.257 178.253 176.094 -0.163 0.000 1.041 29 V CA 1.831 64.079 62.300 -0.085 0.000 0.991 29 V CB -1.153 30.629 31.823 -0.068 0.000 0.634 29 V HN 0.459 nan 8.190 nan 0.000 0.450 30 A N -0.290 122.351 122.820 -0.297 0.000 1.958 30 A HA -0.225 4.095 4.320 0.000 0.000 0.221 30 A C 2.225 179.650 177.584 -0.265 0.000 1.178 30 A CA 1.936 53.693 52.037 -0.467 0.000 0.642 30 A CB -0.675 17.731 19.000 -0.990 0.000 0.816 30 A HN 0.429 nan 8.150 nan 0.000 0.453 31 L N -0.819 120.299 121.223 -0.176 0.000 2.012 31 L HA -0.183 4.157 4.340 0.000 0.000 0.210 31 L C 2.606 179.428 176.870 -0.081 0.000 1.073 31 L CA 1.836 56.615 54.840 -0.101 0.000 0.748 31 L CB -1.048 40.972 42.059 -0.066 0.000 0.891 31 L HN 0.459 nan 8.230 nan 0.000 0.431 32 L N -1.253 119.923 121.223 -0.078 0.000 2.044 32 L HA -0.180 4.160 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 1.270 56.077 54.840 -0.055 0.000 0.747 32 L CB -0.887 41.146 42.059 -0.042 0.000 0.903 32 L HN 0.237 nan 8.230 nan 0.000 0.435 33 T N 0.778 115.281 114.554 -0.084 0.000 2.620 33 T HA -0.315 4.035 4.350 0.000 0.000 0.267 33 T C 1.797 176.460 174.700 -0.062 0.000 1.044 33 T CA 2.151 64.203 62.100 -0.080 0.000 1.161 33 T CB -0.464 68.329 68.868 -0.126 0.000 0.862 33 T HN 0.168 nan 8.240 nan 0.000 0.438 34 L N 0.811 121.990 121.223 -0.074 0.000 1.961 34 L HA -0.094 4.247 4.340 0.000 0.000 0.210 34 L C 2.721 179.574 176.870 -0.028 0.000 1.072 34 L CA 1.741 56.552 54.840 -0.047 0.000 0.749 34 L CB -0.349 41.680 42.059 -0.050 0.000 0.889 34 L HN 0.079 nan 8.230 nan 0.000 0.432 35 R N -0.274 120.208 120.500 -0.029 0.000 2.159 35 R HA -0.262 4.078 4.340 0.000 0.000 0.252 35 R C 2.185 178.482 176.300 -0.005 0.000 1.144 35 R CA 2.412 58.501 56.100 -0.018 0.000 0.961 35 R CB -0.976 29.312 30.300 -0.019 0.000 0.877 35 R HN 0.472 nan 8.270 nan 0.000 0.444 36 I N 0.970 121.537 120.570 -0.006 0.000 2.045 36 I HA -0.363 3.807 4.170 0.000 0.000 0.233 36 I C 2.016 178.145 176.117 0.019 0.000 1.048 36 I CA 1.807 63.112 61.300 0.009 0.000 1.313 36 I CB -0.659 37.341 38.000 0.001 0.000 1.043 36 I HN 0.329 nan 8.210 nan 0.000 0.393 37 N N 0.342 119.047 118.700 0.009 0.000 2.069 37 N HA -0.270 4.470 4.740 0.000 0.000 0.196 37 N C 1.950 177.475 175.510 0.025 0.000 1.024 37 N CA 1.504 54.562 53.050 0.014 0.000 0.869 37 N CB -0.257 38.231 38.487 0.003 0.000 1.035 37 N HN 0.336 nan 8.380 nan 0.000 0.434 38 R N 0.747 121.258 120.500 0.019 0.000 2.080 38 R HA -0.075 4.265 4.340 0.000 0.000 0.236 38 R C 2.347 178.679 176.300 0.054 0.000 1.137 38 R CA 0.819 56.934 56.100 0.026 0.000 0.943 38 R CB -0.641 29.663 30.300 0.006 0.000 0.846 38 R HN 0.293 nan 8.270 nan 0.000 0.431 39 L N 1.028 122.283 121.223 0.054 0.000 2.079 39 L HA -0.188 4.152 4.340 0.000 0.000 0.210 39 L C 2.304 179.248 176.870 0.123 0.000 1.081 39 L CA 1.884 56.784 54.840 0.100 0.000 0.752 39 L CB -0.798 41.308 42.059 0.078 0.000 0.896 39 L HN 0.195 nan 8.230 nan 0.000 0.433 40 S N -0.247 115.499 115.700 0.078 0.000 2.348 40 S HA -0.258 4.212 4.470 0.000 0.000 0.221 40 S C 1.840 176.472 174.600 0.053 0.000 1.033 40 S CA 1.688 59.924 58.200 0.061 0.000 1.010 40 S CB -0.181 63.045 63.200 0.043 0.000 0.891 40 S HN 0.508 nan 8.310 nan 0.000 0.442 41 E N 0.098 120.335 120.200 0.061 0.000 2.160 41 E HA -0.179 4.172 4.350 0.000 0.000 0.195 41 E C 1.829 178.488 176.600 0.098 0.000 0.991 41 E CA 1.632 58.070 56.400 0.063 0.000 0.810 41 E CB -0.436 29.299 29.700 0.059 0.000 0.742 41 E HN 0.826 nan 8.360 nan 0.000 0.466 42 H N -0.284 118.796 119.070 0.016 0.000 2.357 42 H HA 0.005 4.561 4.556 0.000 0.000 0.301 42 H C 1.813 177.166 175.328 0.041 0.000 1.082 42 H CA 1.717 57.766 56.048 0.000 0.000 1.342 42 H CB -0.282 29.442 29.762 -0.063 0.000 1.389 42 H HN 0.178 nan 8.280 nan 0.000 0.511 43 L N 0.033 121.137 121.223 -0.198 0.000 2.093 43 L HA -0.107 4.233 4.340 0.000 0.000 0.208 43 L C 2.639 179.431 176.870 -0.130 0.000 1.085 43 L CA 1.457 56.148 54.840 -0.248 0.000 0.755 43 L CB -0.433 41.559 42.059 -0.113 0.000 0.904 43 L HN 0.277 nan 8.230 nan 0.000 0.435 44 K N -0.066 120.302 120.400 -0.053 0.000 2.160 44 K HA -0.176 4.144 4.320 0.000 0.000 0.206 44 K C 1.815 178.400 176.600 -0.025 0.000 1.047 44 K CA 1.374 57.643 56.287 -0.031 0.000 0.930 44 K CB 0.126 32.626 32.500 -0.001 0.000 0.720 44 K HN 0.121 nan 8.250 nan 0.000 0.450 45 V N -0.292 119.632 119.914 0.018 0.000 2.374 45 V HA -0.074 4.047 4.120 0.000 0.000 0.241 45 V C 0.274 176.334 176.094 -0.056 0.000 1.034 45 V CA 0.977 63.294 62.300 0.029 0.000 1.037 45 V CB -0.364 31.563 31.823 0.173 0.000 0.682 45 V HN 0.241 nan 8.190 nan 0.000 0.463 46 H N 0.924 119.873 119.070 -0.202 0.000 2.818 46 H HA 0.341 4.897 4.556 0.000 0.000 0.269 46 H C 0.837 176.002 175.328 -0.272 0.000 1.277 46 H CA -0.343 55.571 56.048 -0.224 0.000 1.290 46 H CB 0.188 29.788 29.762 -0.269 0.000 1.479 46 H HN 0.282 nan 8.280 nan 0.000 0.507 47 K N 1.425 121.744 120.400 -0.135 0.000 2.418 47 K HA -0.010 4.311 4.320 0.000 0.000 0.195 47 K C 1.259 177.674 176.600 -0.309 0.000 1.035 47 K CA 0.364 56.538 56.287 -0.188 0.000 1.003 47 K CB 0.421 32.843 32.500 -0.131 0.000 0.793 47 K HN 0.164 nan 8.250 nan 0.000 0.494 48 K N 1.085 121.330 120.400 -0.260 0.000 2.167 48 K HA -0.049 4.271 4.320 0.000 0.000 0.203 48 K C 0.509 176.842 176.600 -0.446 0.000 1.052 48 K CA 0.601 56.684 56.287 -0.340 0.000 0.956 48 K CB -0.253 32.174 32.500 -0.122 0.000 0.735 48 K HN 0.065 nan 8.250 nan 0.000 0.451 49 D N 1.945 122.207 120.400 -0.231 0.000 2.479 49 D HA -0.095 4.546 4.640 0.000 0.000 0.253 49 D C 0.669 176.933 176.300 -0.059 0.000 1.278 49 D CA 0.313 54.269 54.000 -0.073 0.000 1.145 49 D CB -0.053 40.728 40.800 -0.032 0.000 1.118 49 D HN 0.125 nan 8.370 nan 0.000 0.513 50 H N 1.789 120.949 119.070 0.150 0.000 2.529 50 H HA -0.035 4.521 4.556 0.000 0.000 0.277 50 H C 1.074 176.440 175.328 0.063 0.000 0.999 50 H CA 0.749 56.854 56.048 0.095 0.000 1.256 50 H CB 0.342 30.110 29.762 0.010 0.000 1.402 50 H HN 0.574 nan 8.280 nan 0.000 0.566 51 H N -0.180 118.998 119.070 0.180 0.000 2.317 51 H HA 0.013 4.569 4.556 0.000 0.000 0.304 51 H C 2.406 177.800 175.328 0.111 0.000 1.067 51 H CA 1.364 57.486 56.048 0.122 0.000 1.352 51 H CB 0.008 29.822 29.762 0.085 0.000 1.398 51 H HN 0.061 nan 8.280 nan 0.000 0.510 52 S N -0.339 115.512 115.700 0.253 0.000 2.400 52 S HA -0.251 4.219 4.470 0.000 0.000 0.232 52 S C 1.942 176.653 174.600 0.186 0.000 1.025 52 S CA 1.268 59.582 58.200 0.191 0.000 0.993 52 S CB -0.374 62.963 63.200 0.229 0.000 0.808 52 S HN 0.592 nan 8.310 nan 0.000 0.478 53 H N 1.304 120.423 119.070 0.083 0.000 2.319 53 H HA -0.063 4.493 4.556 0.000 0.000 0.299 53 H C 2.606 177.963 175.328 0.047 0.000 1.092 53 H CA 1.475 57.558 56.048 0.059 0.000 1.302 53 H CB -0.061 29.748 29.762 0.079 0.000 1.373 53 H HN 0.243 nan 8.280 nan 0.000 0.497 54 R N 0.265 120.734 120.500 -0.051 0.000 2.115 54 R HA -0.149 4.191 4.340 0.000 0.000 0.239 54 R C 2.631 178.875 176.300 -0.093 0.000 1.133 54 R CA 1.708 57.725 56.100 -0.138 0.000 0.935 54 R CB -0.860 29.406 30.300 -0.056 0.000 0.853 54 R HN 0.465 nan 8.270 nan 0.000 0.433 55 G N 1.601 110.394 108.800 -0.013 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 1.355 176.246 174.900 -0.014 0.000 1.145 55 G CA 0.998 46.097 45.100 -0.001 0.000 0.761 55 G HN 0.341 nan 8.290 nan 0.000 0.571 56 L N 0.731 121.952 121.223 -0.003 0.000 1.978 56 L HA -0.115 4.225 4.340 0.000 0.000 0.218 56 L C 2.870 179.719 176.870 -0.036 0.000 1.075 56 L CA 1.713 56.558 54.840 0.008 0.000 0.767 56 L CB -0.755 41.352 42.059 0.079 0.000 0.890 56 L HN 0.290 nan 8.230 nan 0.000 0.434 57 L N -1.459 119.696 121.223 -0.113 0.000 1.997 57 L HA -0.343 3.997 4.340 0.000 0.000 0.216 57 L C 2.640 179.476 176.870 -0.056 0.000 1.074 57 L CA 2.228 57.007 54.840 -0.102 0.000 0.763 57 L CB -0.689 41.269 42.059 -0.168 0.000 0.890 57 L HN 0.382 nan 8.230 nan 0.000 0.434 58 M N -1.210 118.358 119.600 -0.054 0.000 2.106 58 M HA -0.283 4.197 4.480 0.000 0.000 0.259 58 M C 2.420 178.707 176.300 -0.021 0.000 1.068 58 M CA 1.929 57.209 55.300 -0.033 0.000 1.100 58 M CB -0.419 32.164 32.600 -0.028 0.000 1.351 58 M HN 0.274 nan 8.290 nan 0.000 0.404 59 M N -0.415 119.174 119.600 -0.018 0.000 2.067 59 M HA -0.180 4.300 4.480 0.000 0.000 0.260 59 M C 2.218 178.513 176.300 -0.009 0.000 1.069 59 M CA 1.422 56.716 55.300 -0.011 0.000 1.117 59 M CB -0.535 32.061 32.600 -0.006 0.000 1.334 59 M HN 0.123 nan 8.290 nan 0.000 0.407 60 V N 0.278 120.188 119.914 -0.007 0.000 2.332 60 V HA -0.228 3.892 4.120 0.000 0.000 0.248 60 V C 2.500 178.595 176.094 0.001 0.000 1.055 60 V CA 2.150 64.450 62.300 -0.000 0.000 1.038 60 V CB -1.885 29.940 31.823 0.004 0.000 0.651 60 V HN 0.657 nan 8.190 nan 0.000 0.450 61 G N -0.904 107.892 108.800 -0.006 0.000 2.434 61 G HA2 -0.331 3.629 3.960 0.000 0.000 0.214 61 G HA3 -0.331 3.629 3.960 0.000 0.000 0.214 61 G C 1.470 176.371 174.900 0.002 0.000 1.202 61 G CA 1.013 46.112 45.100 -0.003 0.000 0.788 61 G HN 0.478 nan 8.290 nan 0.000 0.539 62 Q N 0.367 120.164 119.800 -0.004 0.000 2.082 62 Q HA -0.194 4.147 4.340 0.000 0.000 0.211 62 Q C 2.499 178.502 176.000 0.005 0.000 1.002 62 Q CA 2.321 58.122 55.803 -0.004 0.000 0.868 62 Q CB -0.406 28.325 28.738 -0.011 0.000 0.931 62 Q HN 0.519 nan 8.270 nan 0.000 0.414 63 R N -0.358 120.144 120.500 0.004 0.000 2.103 63 R HA -0.201 4.139 4.340 0.000 0.000 0.242 63 R C 2.427 178.748 176.300 0.035 0.000 1.142 63 R CA 1.718 57.825 56.100 0.012 0.000 0.960 63 R CB -0.247 30.054 30.300 0.001 0.000 0.858 63 R HN 0.301 nan 8.270 nan 0.000 0.439 64 R N 0.307 120.827 120.500 0.034 0.000 2.096 64 R HA -0.213 4.127 4.340 0.000 0.000 0.229 64 R C 2.030 178.366 176.300 0.059 0.000 1.134 64 R CA 2.030 58.160 56.100 0.049 0.000 0.917 64 R CB -0.197 30.124 30.300 0.035 0.000 0.832 64 R HN 0.073 nan 8.270 nan 0.000 0.430 65 R N 0.441 120.968 120.500 0.044 0.000 2.222 65 R HA -0.242 4.098 4.340 0.000 0.000 0.235 65 R C 2.261 178.617 176.300 0.095 0.000 1.112 65 R CA 2.218 58.349 56.100 0.052 0.000 0.897 65 R CB -1.449 28.866 30.300 0.025 0.000 0.882 65 R HN 0.209 nan 8.270 nan 0.000 0.429 66 L N 0.136 121.410 121.223 0.086 0.000 1.997 66 L HA -0.256 4.084 4.340 0.000 0.000 0.227 66 L C 2.419 179.406 176.870 0.195 0.000 1.087 66 L CA 1.856 56.781 54.840 0.140 0.000 0.797 66 L CB -1.067 41.043 42.059 0.085 0.000 0.902 66 L HN 0.183 nan 8.230 nan 0.000 0.441 67 L N -1.240 120.076 121.223 0.156 0.000 2.081 67 L HA -0.257 4.083 4.340 0.000 0.000 0.212 67 L C 2.782 179.727 176.870 0.124 0.000 1.080 67 L CA 1.617 56.585 54.840 0.213 0.000 0.754 67 L CB -0.481 41.727 42.059 0.249 0.000 0.893 67 L HN 0.277 nan 8.230 nan 0.000 0.433 68 R N -1.300 119.244 120.500 0.073 0.000 2.073 68 R HA -0.223 4.117 4.340 0.000 0.000 0.229 68 R C 2.481 178.771 176.300 -0.016 0.000 1.120 68 R CA 1.482 57.572 56.100 -0.016 0.000 0.967 68 R CB -0.416 29.894 30.300 0.017 0.000 0.862 68 R HN 0.332 nan 8.270 nan 0.000 0.436 69 Y N 1.189 121.473 120.300 -0.026 0.000 2.145 69 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 69 Y C 1.981 177.870 175.900 -0.017 0.000 1.145 69 Y CA 1.875 59.964 58.100 -0.019 0.000 1.148 69 Y CB -0.449 38.011 38.460 -0.001 0.000 0.981 69 Y HN 0.128 nan 8.280 nan 0.000 0.507 70 L N 0.235 121.418 121.223 -0.067 0.000 2.083 70 L HA -0.220 4.120 4.340 0.000 0.000 0.209 70 L C 2.643 179.420 176.870 -0.155 0.000 1.083 70 L CA 1.990 56.764 54.840 -0.110 0.000 0.752 70 L CB -0.535 41.602 42.059 0.130 0.000 0.899 70 L HN 0.442 nan 8.230 nan 0.000 0.433 71 Q N -0.388 119.269 119.800 -0.238 0.000 2.119 71 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 71 Q C 2.283 178.099 176.000 -0.307 0.000 0.972 71 Q CA 1.358 56.883 55.803 -0.462 0.000 0.847 71 Q CB 0.003 28.145 28.738 -0.993 0.000 0.903 71 Q HN 0.454 nan 8.270 nan 0.000 0.433 72 R N 0.124 120.456 120.500 -0.281 0.000 2.092 72 R HA -0.147 4.193 4.340 0.000 0.000 0.226 72 R C 2.197 178.352 176.300 -0.240 0.000 1.140 72 R CA 1.770 57.733 56.100 -0.228 0.000 0.910 72 R CB -0.100 30.083 30.300 -0.196 0.000 0.822 72 R HN 0.210 nan 8.270 nan 0.000 0.433 73 E N 0.191 120.165 120.200 -0.378 0.000 2.160 73 E HA -0.154 4.196 4.350 0.000 0.000 0.195 73 E C -0.231 176.252 176.600 -0.194 0.000 0.991 73 E CA 1.020 57.222 56.400 -0.330 0.000 0.810 73 E CB -0.094 29.263 29.700 -0.571 0.000 0.742 73 E HN 0.282 nan 8.360 nan 0.000 0.466 74 D N -1.337 118.958 120.400 -0.174 0.000 2.323 74 D HA 0.088 4.728 4.640 0.000 0.000 0.242 74 D C -2.190 174.089 176.300 -0.034 0.000 1.347 74 D CA -1.767 52.187 54.000 -0.076 0.000 0.988 74 D CB 1.472 42.249 40.800 -0.039 0.000 1.314 74 D HN -0.194 nan 8.370 nan 0.000 0.564 75 P HA -0.100 nan 4.420 nan 0.000 0.230 75 P C 0.808 178.157 177.300 0.082 0.000 1.158 75 P CA 0.596 63.698 63.100 0.002 0.000 0.769 75 P CB 0.897 32.585 31.700 -0.021 0.000 0.807 76 E N 2.506 122.742 120.200 0.060 0.000 2.022 76 E HA -0.134 4.216 4.350 0.000 0.000 0.193 76 E C 2.040 178.692 176.600 0.085 0.000 0.969 76 E CA 1.115 57.554 56.400 0.064 0.000 0.834 76 E CB -1.012 28.710 29.700 0.037 0.000 0.798 76 E HN 0.113 nan 8.360 nan 0.000 0.467 77 R N -0.060 120.484 120.500 0.073 0.000 2.421 77 R HA -0.138 4.203 4.340 0.000 0.000 0.208 77 R C 1.812 178.176 176.300 0.107 0.000 1.103 77 R CA 1.017 57.161 56.100 0.072 0.000 1.065 77 R CB -0.803 29.534 30.300 0.061 0.000 0.839 77 R HN 0.283 nan 8.270 nan 0.000 0.480 78 Y N 2.162 122.466 120.300 0.006 0.000 2.153 78 Y HA 0.014 4.564 4.550 0.000 0.000 0.289 78 Y C 2.082 177.992 175.900 0.017 0.000 1.119 78 Y CA 0.986 59.091 58.100 0.008 0.000 1.116 78 Y CB -0.019 38.437 38.460 -0.007 0.000 1.004 78 Y HN -0.117 nan 8.280 nan 0.000 0.501 79 R N 0.457 120.963 120.500 0.010 0.000 2.117 79 R HA -0.215 4.125 4.340 0.000 0.000 0.243 79 R C 2.408 178.656 176.300 -0.086 0.000 1.143 79 R CA 1.328 57.383 56.100 -0.075 0.000 0.968 79 R CB -0.785 29.526 30.300 0.019 0.000 0.863 79 R HN 0.461 nan 8.270 nan 0.000 0.444 80 A N 1.562 124.364 122.820 -0.030 0.000 1.832 80 A HA -0.146 4.174 4.320 0.000 0.000 0.214 80 A C 2.123 179.709 177.584 0.003 0.000 1.200 80 A CA 1.098 53.131 52.037 -0.008 0.000 0.610 80 A CB -0.682 18.327 19.000 0.016 0.000 0.842 80 A HN 0.237 nan 8.150 nan 0.000 0.444 81 L N -0.552 120.681 121.223 0.016 0.000 2.079 81 L HA -0.141 4.199 4.340 0.000 0.000 0.210 81 L C 2.053 178.902 176.870 -0.034 0.000 1.081 81 L CA 1.684 56.559 54.840 0.058 0.000 0.752 81 L CB -0.423 41.667 42.059 0.052 0.000 0.896 81 L HN 0.487 nan 8.230 nan 0.000 0.433 82 I N -0.428 120.030 120.570 -0.187 0.000 2.201 82 I HA -0.224 3.946 4.170 0.000 0.000 0.233 82 I C 2.370 178.414 176.117 -0.121 0.000 1.067 82 I CA 1.781 62.939 61.300 -0.238 0.000 1.354 82 I CB -0.707 36.981 38.000 -0.519 0.000 1.108 82 I HN 0.512 nan 8.210 nan 0.000 0.411 83 E N 1.145 121.275 120.200 -0.117 0.000 2.033 83 E HA -0.272 4.078 4.350 0.000 0.000 0.199 83 E C 1.277 177.871 176.600 -0.010 0.000 1.011 83 E CA 1.513 57.880 56.400 -0.055 0.000 0.815 83 E CB -0.162 29.510 29.700 -0.047 0.000 0.755 83 E HN 0.384 nan 8.360 nan 0.000 0.451 84 K N 0.342 120.750 120.400 0.014 0.000 3.277 84 K HA 0.038 4.358 4.320 0.000 0.000 0.291 84 K C 0.614 177.308 176.600 0.156 0.000 0.994 84 K CA 0.102 56.424 56.287 0.058 0.000 1.147 84 K CB 0.043 32.564 32.500 0.035 0.000 1.185 84 K HN 0.279 nan 8.250 nan 0.000 0.422 85 L N -1.845 119.433 121.223 0.092 0.000 5.022 85 L HA 0.053 4.393 4.340 0.000 0.000 0.506 85 L C -0.169 176.708 176.870 0.012 0.000 0.878 85 L CA 0.080 54.969 54.840 0.082 0.000 1.998 85 L CB 0.551 42.628 42.059 0.031 0.000 1.806 85 L HN 0.426 nan 8.230 nan 0.000 0.606 86 G N 2.671 111.470 108.800 -0.001 0.000 2.349 86 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 86 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 86 G C -0.358 174.526 174.900 -0.027 0.000 0.736 86 G CA 0.791 45.882 45.100 -0.015 0.000 1.073 86 G HN 0.687 nan 8.290 nan 0.000 0.308 87 I N -2.643 117.902 120.570 -0.042 0.000 3.452 87 I HA 0.808 4.979 4.170 0.000 0.000 0.319 87 I C 0.433 176.529 176.117 -0.035 0.000 1.262 87 I CA -1.692 59.585 61.300 -0.038 0.000 0.958 87 I CB 1.039 39.010 38.000 -0.048 0.000 1.311 87 I HN 0.406 nan 8.210 nan 0.000 0.463 88 R N 1.305 121.796 120.500 -0.016 0.000 2.728 88 R HA -0.080 4.260 4.340 0.000 0.000 0.283 88 R C -0.612 175.696 176.300 0.014 0.000 0.956 88 R CA 0.950 57.058 56.100 0.013 0.000 0.785 88 R CB -1.709 28.603 30.300 0.021 0.000 2.035 88 R HN 1.215 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