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 2wrq_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 0.000 177.290 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 2 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 3 I N -0.218 120.344 120.570 -0.013 0.000 2.938 3 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 3 I C 0.459 176.573 176.117 -0.005 0.000 1.182 3 I CA -0.180 61.117 61.300 -0.006 0.000 1.388 3 I CB 0.469 38.467 38.000 -0.004 0.000 1.390 3 I HN 0.501 nan 8.210 nan 0.000 0.600 4 T N 0.799 115.352 114.554 -0.001 0.000 2.912 4 T HA 0.378 4.728 4.350 -0.000 0.000 0.288 4 T C 0.076 174.777 174.700 0.001 0.000 1.030 4 T CA -1.073 61.027 62.100 -0.001 0.000 1.020 4 T CB 1.672 70.540 68.868 -0.000 0.000 1.056 4 T HN 0.548 nan 8.240 nan 0.000 0.480 5 K N 1.184 121.585 120.400 0.001 0.000 3.354 5 K HA 0.089 4.409 4.320 -0.000 0.000 0.295 5 K C 0.647 177.250 176.600 0.004 0.000 0.831 5 K CA 0.441 56.730 56.287 0.003 0.000 1.056 5 K CB -0.348 32.153 32.500 0.002 0.000 1.090 5 K HN 0.717 nan 8.250 nan 0.000 0.410 6 E N -1.375 118.828 120.200 0.005 0.000 3.293 6 E HA -0.057 4.293 4.350 -0.000 0.000 0.218 6 E C 1.217 177.822 176.600 0.008 0.000 1.112 6 E CA -0.139 56.265 56.400 0.006 0.000 1.642 6 E CB 0.005 29.708 29.700 0.004 0.000 1.630 6 E HN 0.284 nan 8.360 nan 0.000 0.820 7 E N 2.095 122.300 120.200 0.009 0.000 2.230 7 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 7 E C 1.944 178.554 176.600 0.016 0.000 0.987 7 E CA 0.837 57.244 56.400 0.012 0.000 0.841 7 E CB 0.314 30.020 29.700 0.010 0.000 0.783 7 E HN 0.028 nan 8.360 nan 0.000 0.481 8 K N 0.175 120.582 120.400 0.012 0.000 1.980 8 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 8 K C 2.297 178.908 176.600 0.019 0.000 1.043 8 K CA 1.117 57.412 56.287 0.013 0.000 0.938 8 K CB -0.029 32.475 32.500 0.006 0.000 0.724 8 K HN -0.026 nan 8.250 nan 0.000 0.438 9 Q N 1.397 121.205 119.800 0.014 0.000 2.012 9 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 9 Q C 1.943 177.956 176.000 0.021 0.000 1.009 9 Q CA 2.177 57.989 55.803 0.015 0.000 0.866 9 Q CB -0.663 28.081 28.738 0.010 0.000 0.945 9 Q HN 0.283 nan 8.270 nan 0.000 0.414 10 K N 0.381 120.792 120.400 0.019 0.000 2.017 10 K HA -0.253 4.067 4.320 -0.000 0.000 0.229 10 K C 1.927 178.551 176.600 0.040 0.000 1.004 10 K CA 2.608 58.908 56.287 0.022 0.000 0.991 10 K CB -1.205 31.309 32.500 0.022 0.000 0.773 10 K HN 0.094 nan 8.250 nan 0.000 0.453 11 V N 0.790 120.745 119.914 0.068 0.000 2.231 11 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 11 V C 2.478 178.672 176.094 0.166 0.000 1.054 11 V CA 2.356 64.741 62.300 0.141 0.000 1.015 11 V CB -0.407 31.492 31.823 0.128 0.000 0.638 11 V HN 0.456 nan 8.190 nan 0.000 0.444 12 I N -0.593 120.035 120.570 0.098 0.000 2.064 12 I HA -0.483 3.687 4.170 -0.000 0.000 0.234 12 I C 2.702 178.849 176.117 0.051 0.000 1.019 12 I CA 2.451 63.795 61.300 0.075 0.000 1.301 12 I CB -0.624 37.393 38.000 0.028 0.000 1.017 12 I HN 0.440 nan 8.210 nan 0.000 0.392 13 Q N -0.059 119.749 119.800 0.013 0.000 2.142 13 Q HA -0.349 3.991 4.340 -0.000 0.000 0.213 13 Q C 2.039 178.008 176.000 -0.052 0.000 1.004 13 Q CA 2.444 58.235 55.803 -0.020 0.000 0.883 13 Q CB -0.345 28.384 28.738 -0.016 0.000 0.939 13 Q HN 0.413 nan 8.270 nan 0.000 0.413 14 E N 0.483 120.650 120.200 -0.055 0.000 2.038 14 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 14 E C 0.538 176.922 176.600 -0.360 0.000 1.000 14 E CA 1.325 57.603 56.400 -0.204 0.000 0.803 14 E CB -0.150 29.428 29.700 -0.204 0.000 0.750 14 E HN 0.388 nan 8.360 nan 0.000 0.448 15 F N 0.207 120.128 119.950 -0.048 0.000 2.798 15 F HA 0.444 4.971 4.527 -0.000 0.000 0.291 15 F C 0.549 176.296 175.800 -0.089 0.000 1.174 15 F CA -0.065 57.901 58.000 -0.057 0.000 1.392 15 F CB -0.105 38.868 39.000 -0.045 0.000 0.966 15 F HN 0.018 nan 8.300 nan 0.000 0.509 16 A N 0.197 122.995 122.820 -0.037 0.000 2.240 16 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 16 A C 1.346 178.821 177.584 -0.181 0.000 1.121 16 A CA -0.477 51.469 52.037 -0.151 0.000 0.851 16 A CB 0.790 19.676 19.000 -0.190 0.000 1.167 16 A HN 0.267 nan 8.150 nan 0.000 0.503 17 R N -1.027 119.252 120.500 -0.369 0.000 2.476 17 R HA 0.264 4.604 4.340 -0.000 0.000 0.276 17 R C -1.518 174.770 176.300 -0.020 0.000 0.941 17 R CA 0.303 56.295 56.100 -0.180 0.000 1.088 17 R CB -0.131 30.115 30.300 -0.090 0.000 1.216 17 R HN 0.785 nan 8.270 nan 0.000 0.533 18 F N -2.654 117.305 119.950 0.015 0.000 2.612 18 F HA 0.308 4.835 4.527 -0.000 0.000 0.306 18 F C -3.227 172.580 175.800 0.011 0.000 0.981 18 F CA -2.616 55.390 58.000 0.010 0.000 1.037 18 F CB -0.241 38.766 39.000 0.012 0.000 1.301 18 F HN -0.237 nan 8.300 nan 0.000 0.554 19 P HA 0.361 nan 4.420 nan 0.000 0.261 19 P C 0.750 178.188 177.300 0.229 0.000 1.173 19 P CA 2.051 65.216 63.100 0.109 0.000 0.760 19 P CB 0.566 32.319 31.700 0.088 0.000 0.783 20 G N 1.046 109.921 108.800 0.124 0.000 2.151 20 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.156 20 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.156 20 G C -0.455 174.552 174.900 0.178 0.000 1.017 20 G CA -0.489 44.723 45.100 0.187 0.000 0.686 20 G HN 0.598 nan 8.290 nan 0.000 0.503 21 D N -0.078 120.263 120.400 -0.099 0.000 2.256 21 D HA 0.722 5.362 4.640 -0.000 0.000 0.246 21 D C 1.393 177.637 176.300 -0.094 0.000 1.042 21 D CA 0.366 54.218 54.000 -0.247 0.000 0.841 21 D CB 1.454 41.860 40.800 -0.656 0.000 1.223 21 D HN 0.209 nan 8.370 nan 0.000 0.470 22 T N -0.526 114.006 114.554 -0.037 0.000 3.009 22 T HA 0.418 4.768 4.350 -0.000 0.000 0.267 22 T C 0.826 175.522 174.700 -0.007 0.000 0.942 22 T CA -0.092 62.001 62.100 -0.012 0.000 0.883 22 T CB 0.524 69.398 68.868 0.012 0.000 1.192 22 T HN 0.322 nan 8.240 nan 0.000 0.524 23 G N 0.357 109.155 108.800 -0.003 0.000 3.211 23 G HA2 0.605 4.565 3.960 -0.000 0.000 0.262 23 G HA3 0.605 4.565 3.960 -0.000 0.000 0.262 23 G C -0.790 174.115 174.900 0.009 0.000 1.352 23 G CA -0.438 44.669 45.100 0.011 0.000 1.004 23 G HN 0.896 nan 8.290 nan 0.000 0.559 24 S N -2.150 113.571 115.700 0.036 0.000 2.813 24 S HA -0.095 4.375 4.470 -0.000 0.000 0.857 24 S C 1.553 176.188 174.600 0.059 0.000 0.865 24 S CA 1.198 59.434 58.200 0.060 0.000 1.493 24 S CB -1.295 61.935 63.200 0.050 0.000 1.073 24 S HN 2.571 nan 8.310 nan 0.000 0.228 25 T N 2.431 117.046 114.554 0.102 0.000 2.634 25 T HA -0.332 4.018 4.350 -0.000 0.000 0.256 25 T C 1.474 176.209 174.700 0.059 0.000 1.131 25 T CA 2.304 64.469 62.100 0.107 0.000 1.149 25 T CB -0.987 67.982 68.868 0.168 0.000 0.849 25 T HN 0.805 nan 8.240 nan 0.000 0.457 26 E N 0.940 121.177 120.200 0.061 0.000 2.072 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.218 26 E C 2.446 179.057 176.600 0.017 0.000 1.051 26 E CA 1.810 58.245 56.400 0.059 0.000 0.880 26 E CB -1.075 28.675 29.700 0.083 0.000 0.783 26 E HN 0.558 nan 8.360 nan 0.000 0.473 27 V N 1.482 121.412 119.914 0.026 0.000 2.220 27 V HA -0.337 3.783 4.120 -0.000 0.000 0.242 27 V C 2.550 178.611 176.094 -0.055 0.000 1.041 27 V CA 2.373 64.674 62.300 0.002 0.000 0.990 27 V CB -0.973 30.853 31.823 0.005 0.000 0.634 27 V HN 0.343 nan 8.190 nan 0.000 0.452 28 Q N -0.518 119.265 119.800 -0.028 0.000 2.167 28 Q HA -0.332 4.008 4.340 -0.000 0.000 0.218 28 Q C 2.102 178.067 176.000 -0.059 0.000 1.033 28 Q CA 2.942 58.726 55.803 -0.031 0.000 0.918 28 Q CB -0.924 27.809 28.738 -0.008 0.000 1.019 28 Q HN 0.597 nan 8.270 nan 0.000 0.417 29 V N 0.810 120.684 119.914 -0.068 0.000 2.215 29 V HA -0.363 3.757 4.120 -0.000 0.000 0.246 29 V C 2.296 178.285 176.094 -0.175 0.000 1.047 29 V CA 2.208 64.450 62.300 -0.097 0.000 0.999 29 V CB -1.353 30.415 31.823 -0.092 0.000 0.635 29 V HN 0.584 nan 8.190 nan 0.000 0.450 30 A N -0.531 122.097 122.820 -0.321 0.000 1.997 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 30 A C 2.159 179.589 177.584 -0.257 0.000 1.172 30 A CA 2.371 54.124 52.037 -0.474 0.000 0.645 30 A CB -0.682 17.650 19.000 -1.113 0.000 0.813 30 A HN 0.494 nan 8.150 nan 0.000 0.454 31 L N -0.680 120.443 121.223 -0.166 0.000 2.141 31 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 31 L C 2.217 179.048 176.870 -0.065 0.000 1.094 31 L CA 1.529 56.319 54.840 -0.083 0.000 0.763 31 L CB -0.255 41.773 42.059 -0.051 0.000 0.908 31 L HN 0.427 nan 8.230 nan 0.000 0.437 32 L N -2.080 119.101 121.223 -0.070 0.000 2.127 32 L HA -0.082 4.258 4.340 -0.000 0.000 0.203 32 L C 2.277 179.116 176.870 -0.052 0.000 1.080 32 L CA 1.189 56.000 54.840 -0.048 0.000 0.768 32 L CB -1.090 40.946 42.059 -0.040 0.000 0.924 32 L HN 0.139 nan 8.230 nan 0.000 0.444 33 T N 1.447 115.956 114.554 -0.076 0.000 2.737 33 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 33 T C 1.836 176.504 174.700 -0.053 0.000 1.040 33 T CA 1.934 63.992 62.100 -0.071 0.000 1.142 33 T CB -0.375 68.427 68.868 -0.109 0.000 0.861 33 T HN 0.262 nan 8.240 nan 0.000 0.456 34 L N 1.227 122.415 121.223 -0.059 0.000 2.046 34 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 34 L C 2.340 179.199 176.870 -0.018 0.000 1.077 34 L CA 1.652 56.472 54.840 -0.033 0.000 0.747 34 L CB -0.569 41.473 42.059 -0.028 0.000 0.896 34 L HN 0.007 nan 8.230 nan 0.000 0.432 35 R N 0.083 120.570 120.500 -0.021 0.000 2.081 35 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 35 R C 2.313 178.612 176.300 -0.002 0.000 1.131 35 R CA 2.078 58.170 56.100 -0.013 0.000 0.960 35 R CB -0.678 29.612 30.300 -0.017 0.000 0.856 35 R HN 0.473 nan 8.270 nan 0.000 0.436 36 I N 1.336 121.904 120.570 -0.004 0.000 2.090 36 I HA -0.321 3.849 4.170 -0.000 0.000 0.236 36 I C 1.799 177.927 176.117 0.019 0.000 1.064 36 I CA 1.667 62.972 61.300 0.008 0.000 1.324 36 I CB -0.673 37.327 38.000 -0.000 0.000 1.044 36 I HN 0.270 nan 8.210 nan 0.000 0.399 37 N N 0.328 119.033 118.700 0.009 0.000 2.132 37 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 37 N C 2.018 177.544 175.510 0.027 0.000 1.015 37 N CA 0.898 53.957 53.050 0.015 0.000 0.864 37 N CB -0.157 38.333 38.487 0.005 0.000 1.006 37 N HN 0.286 nan 8.380 nan 0.000 0.430 38 R N 1.410 121.923 120.500 0.022 0.000 2.096 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 38 R C 2.369 178.703 176.300 0.057 0.000 1.134 38 R CA 0.957 57.074 56.100 0.029 0.000 0.917 38 R CB -1.171 29.134 30.300 0.009 0.000 0.832 38 R HN 0.317 nan 8.270 nan 0.000 0.430 39 L N 0.640 121.897 121.223 0.057 0.000 2.013 39 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 39 L C 2.422 179.362 176.870 0.117 0.000 1.073 39 L CA 1.836 56.739 54.840 0.105 0.000 0.753 39 L CB -0.503 41.606 42.059 0.084 0.000 0.890 39 L HN 0.249 nan 8.230 nan 0.000 0.432 40 S N -0.948 114.798 115.700 0.077 0.000 2.462 40 S HA -0.255 4.215 4.470 -0.000 0.000 0.243 40 S C 1.659 176.293 174.600 0.057 0.000 1.003 40 S CA 1.875 60.113 58.200 0.063 0.000 0.970 40 S CB -0.144 63.082 63.200 0.044 0.000 0.762 40 S HN 0.498 nan 8.310 nan 0.000 0.510 41 E N -0.540 119.704 120.200 0.073 0.000 2.290 41 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 41 E C 1.619 178.286 176.600 0.111 0.000 0.948 41 E CA 0.629 57.072 56.400 0.073 0.000 0.895 41 E CB -0.302 29.438 29.700 0.067 0.000 0.865 41 E HN 0.713 nan 8.360 nan 0.000 0.486 42 H N 0.315 119.408 119.070 0.037 0.000 2.326 42 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 42 H C 1.743 177.118 175.328 0.078 0.000 1.081 42 H CA 1.800 57.871 56.048 0.040 0.000 1.334 42 H CB -0.224 29.513 29.762 -0.041 0.000 1.385 42 H HN 0.136 nan 8.280 nan 0.000 0.504 43 L N 0.179 121.342 121.223 -0.101 0.000 2.131 43 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 43 L C 2.576 179.379 176.870 -0.112 0.000 1.092 43 L CA 1.550 56.288 54.840 -0.171 0.000 0.759 43 L CB -0.468 41.554 42.059 -0.062 0.000 0.903 43 L HN 0.313 nan 8.230 nan 0.000 0.435 44 K N -0.281 120.093 120.400 -0.043 0.000 2.152 44 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 44 K C 1.884 178.456 176.600 -0.046 0.000 1.048 44 K CA 1.185 57.453 56.287 -0.033 0.000 0.933 44 K CB 0.148 32.646 32.500 -0.004 0.000 0.721 44 K HN 0.108 nan 8.250 nan 0.000 0.447 45 V N -0.177 119.721 119.914 -0.028 0.000 2.436 45 V HA -0.094 4.026 4.120 -0.000 0.000 0.240 45 V C 0.240 176.221 176.094 -0.188 0.000 1.040 45 V CA 1.041 63.284 62.300 -0.094 0.000 1.052 45 V CB -0.271 31.500 31.823 -0.088 0.000 0.707 45 V HN 0.267 nan 8.190 nan 0.000 0.469 46 H N 0.587 119.512 119.070 -0.241 0.000 2.652 46 H HA 0.303 4.859 4.556 -0.000 0.000 0.233 46 H C 0.960 176.120 175.328 -0.280 0.000 1.762 46 H CA -0.343 55.555 56.048 -0.249 0.000 1.285 46 H CB -0.220 29.358 29.762 -0.307 0.000 1.668 46 H HN 0.308 nan 8.280 nan 0.000 0.550 47 K N 0.855 121.179 120.400 -0.127 0.000 2.097 47 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 47 K C 1.508 177.950 176.600 -0.263 0.000 1.050 47 K CA 0.724 56.907 56.287 -0.173 0.000 0.938 47 K CB 0.254 32.676 32.500 -0.130 0.000 0.718 47 K HN 0.083 nan 8.250 nan 0.000 0.442 48 K N 1.578 121.839 120.400 -0.232 0.000 2.555 48 K HA -0.054 4.266 4.320 -0.000 0.000 0.193 48 K C -0.281 176.075 176.600 -0.407 0.000 1.032 48 K CA 0.500 56.583 56.287 -0.340 0.000 1.004 48 K CB -0.340 32.064 32.500 -0.159 0.000 0.804 48 K HN 0.159 nan 8.250 nan 0.000 0.496 49 D N 0.591 120.834 120.400 -0.263 0.000 2.435 49 D HA -0.013 4.627 4.640 -0.000 0.000 0.230 49 D C 1.091 177.316 176.300 -0.125 0.000 1.215 49 D CA 0.107 54.036 54.000 -0.117 0.000 0.947 49 D CB 0.291 41.058 40.800 -0.055 0.000 1.048 49 D HN 0.044 nan 8.370 nan 0.000 0.512 50 H N 2.505 121.620 119.070 0.076 0.000 2.284 50 H HA -0.091 4.465 4.556 -0.000 0.000 0.304 50 H C 1.282 176.650 175.328 0.067 0.000 1.069 50 H CA 1.373 57.438 56.048 0.029 0.000 1.327 50 H CB -0.321 29.418 29.762 -0.038 0.000 1.387 50 H HN 0.609 nan 8.280 nan 0.000 0.498 51 H N 0.447 119.640 119.070 0.205 0.000 2.362 51 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 51 H C 2.519 177.926 175.328 0.132 0.000 1.113 51 H CA 1.795 57.928 56.048 0.142 0.000 1.253 51 H CB -0.261 29.558 29.762 0.094 0.000 1.363 51 H HN 0.155 nan 8.280 nan 0.000 0.494 52 S N -0.699 115.147 115.700 0.243 0.000 2.374 52 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 52 S C 1.843 176.559 174.600 0.195 0.000 1.037 52 S CA 1.336 59.648 58.200 0.187 0.000 1.024 52 S CB -0.453 62.874 63.200 0.212 0.000 0.861 52 S HN 0.613 nan 8.310 nan 0.000 0.456 53 H N 1.609 120.730 119.070 0.084 0.000 2.306 53 H HA -0.228 4.328 4.556 -0.000 0.000 0.289 53 H C 2.651 178.003 175.328 0.040 0.000 1.081 53 H CA 1.925 58.009 56.048 0.059 0.000 1.163 53 H CB -0.131 29.674 29.762 0.072 0.000 1.357 53 H HN 0.082 nan 8.280 nan 0.000 0.524 54 R N 0.826 121.352 120.500 0.044 0.000 2.196 54 R HA -0.182 4.158 4.340 -0.000 0.000 0.259 54 R C 2.418 178.692 176.300 -0.045 0.000 1.154 54 R CA 1.762 57.827 56.100 -0.058 0.000 0.976 54 R CB -1.375 28.918 30.300 -0.012 0.000 0.888 54 R HN 0.605 nan 8.270 nan 0.000 0.453 55 G N 0.938 109.745 108.800 0.012 0.000 2.433 55 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 55 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 55 G C 1.509 176.404 174.900 -0.009 0.000 1.186 55 G CA 0.685 45.791 45.100 0.010 0.000 0.779 55 G HN 0.347 nan 8.290 nan 0.000 0.543 56 L N 0.846 122.073 121.223 0.006 0.000 1.991 56 L HA -0.146 4.194 4.340 -0.000 0.000 0.221 56 L C 2.840 179.683 176.870 -0.046 0.000 1.079 56 L CA 1.676 56.517 54.840 0.001 0.000 0.778 56 L CB -0.884 41.206 42.059 0.052 0.000 0.893 56 L HN 0.263 nan 8.230 nan 0.000 0.437 57 L N -1.536 119.616 121.223 -0.119 0.000 2.021 57 L HA -0.352 3.988 4.340 -0.000 0.000 0.215 57 L C 2.615 179.445 176.870 -0.065 0.000 1.074 57 L CA 2.280 57.049 54.840 -0.119 0.000 0.760 57 L CB -0.489 41.462 42.059 -0.180 0.000 0.889 57 L HN 0.408 nan 8.230 nan 0.000 0.433 58 M N -1.543 118.024 119.600 -0.055 0.000 2.108 58 M HA -0.269 4.211 4.480 -0.000 0.000 0.261 58 M C 2.365 178.650 176.300 -0.024 0.000 1.066 58 M CA 1.810 57.089 55.300 -0.034 0.000 1.107 58 M CB -0.398 32.186 32.600 -0.026 0.000 1.356 58 M HN 0.261 nan 8.290 nan 0.000 0.406 59 M N -0.246 119.341 119.600 -0.021 0.000 2.059 59 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 59 M C 2.275 178.567 176.300 -0.014 0.000 1.072 59 M CA 1.547 56.838 55.300 -0.014 0.000 1.117 59 M CB -0.673 31.921 32.600 -0.009 0.000 1.320 59 M HN 0.115 nan 8.290 nan 0.000 0.408 60 V N 0.790 120.694 119.914 -0.015 0.000 2.225 60 V HA -0.326 3.794 4.120 -0.000 0.000 0.252 60 V C 2.543 178.633 176.094 -0.008 0.000 1.055 60 V CA 2.463 64.756 62.300 -0.011 0.000 1.032 60 V CB -2.025 29.789 31.823 -0.016 0.000 0.655 60 V HN 0.708 nan 8.190 nan 0.000 0.458 61 G N -1.483 107.309 108.800 -0.013 0.000 2.505 61 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.220 61 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.220 61 G C 1.456 176.355 174.900 -0.000 0.000 1.145 61 G CA 1.414 46.511 45.100 -0.007 0.000 0.761 61 G HN 0.533 nan 8.290 nan 0.000 0.571 62 Q N 0.263 120.060 119.800 -0.005 0.000 2.082 62 Q HA -0.185 4.155 4.340 -0.000 0.000 0.211 62 Q C 2.525 178.530 176.000 0.008 0.000 1.002 62 Q CA 2.313 58.115 55.803 -0.002 0.000 0.868 62 Q CB -0.427 28.307 28.738 -0.008 0.000 0.931 62 Q HN 0.589 nan 8.270 nan 0.000 0.414 63 R N -0.299 120.204 120.500 0.005 0.000 2.094 63 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 63 R C 2.384 178.706 176.300 0.038 0.000 1.137 63 R CA 1.915 58.022 56.100 0.013 0.000 0.943 63 R CB -0.333 29.966 30.300 -0.001 0.000 0.850 63 R HN 0.270 nan 8.270 nan 0.000 0.433 64 R N 0.545 121.066 120.500 0.036 0.000 2.132 64 R HA -0.202 4.138 4.340 -0.000 0.000 0.233 64 R C 2.221 178.553 176.300 0.055 0.000 1.125 64 R CA 2.327 58.457 56.100 0.050 0.000 0.914 64 R CB -0.343 29.976 30.300 0.032 0.000 0.845 64 R HN 0.246 nan 8.270 nan 0.000 0.431 65 R N -0.142 120.380 120.500 0.037 0.000 2.294 65 R HA -0.182 4.158 4.340 -0.000 0.000 0.250 65 R C 1.946 178.285 176.300 0.066 0.000 1.181 65 R CA 1.195 57.318 56.100 0.038 0.000 1.016 65 R CB -0.197 30.113 30.300 0.016 0.000 0.869 65 R HN 0.249 nan 8.270 nan 0.000 0.476 66 L N -0.876 120.394 121.223 0.078 0.000 2.425 66 L HA 0.092 4.432 4.340 -0.000 0.000 0.215 66 L C 1.505 178.471 176.870 0.161 0.000 1.065 66 L CA 1.070 55.981 54.840 0.119 0.000 0.842 66 L CB 0.239 42.346 42.059 0.081 0.000 1.033 66 L HN 0.077 nan 8.230 nan 0.000 0.474 67 L N -0.911 120.398 121.223 0.144 0.000 2.558 67 L HA 0.053 4.393 4.340 -0.000 0.000 0.225 67 L C 2.321 179.246 176.870 0.091 0.000 1.128 67 L CA 0.254 55.218 54.840 0.207 0.000 0.868 67 L CB -0.495 41.769 42.059 0.341 0.000 1.006 67 L HN 0.278 nan 8.230 nan 0.000 0.454 68 R N 0.342 120.890 120.500 0.081 0.000 2.115 68 R HA -0.204 4.136 4.340 -0.000 0.000 0.226 68 R C 2.075 178.408 176.300 0.055 0.000 1.100 68 R CA 1.283 57.403 56.100 0.034 0.000 0.980 68 R CB -0.117 30.214 30.300 0.052 0.000 0.875 68 R HN 0.320 nan 8.270 nan 0.000 0.445 69 Y N -0.136 120.154 120.300 -0.018 0.000 2.466 69 Y HA 0.138 4.688 4.550 -0.000 0.000 0.272 69 Y C 1.105 177.000 175.900 -0.009 0.000 1.169 69 Y CA -0.023 58.069 58.100 -0.014 0.000 1.285 69 Y CB 0.400 38.861 38.460 0.001 0.000 1.078 69 Y HN 0.119 nan 8.280 nan 0.000 0.523 70 L N 0.045 121.189 121.223 -0.131 0.000 2.467 70 L HA 0.152 4.492 4.340 -0.000 0.000 0.213 70 L C 2.253 179.001 176.870 -0.203 0.000 1.053 70 L CA 1.340 56.076 54.840 -0.174 0.000 0.847 70 L CB -0.619 41.478 42.059 0.062 0.000 1.075 70 L HN 0.283 nan 8.230 nan 0.000 0.479 71 Q N -0.604 118.974 119.800 -0.369 0.000 2.364 71 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 71 Q C 2.120 177.931 176.000 -0.316 0.000 0.970 71 Q CA 1.294 56.735 55.803 -0.603 0.000 0.888 71 Q CB 0.145 28.249 28.738 -1.058 0.000 0.951 71 Q HN 0.429 nan 8.270 nan 0.000 0.469 72 R N -0.220 120.131 120.500 -0.249 0.000 2.048 72 R HA -0.066 4.274 4.340 -0.000 0.000 0.224 72 R C 1.999 178.190 176.300 -0.183 0.000 1.163 72 R CA 1.393 57.387 56.100 -0.175 0.000 0.956 72 R CB 0.109 30.340 30.300 -0.115 0.000 0.849 72 R HN 0.196 nan 8.270 nan 0.000 0.435 73 E N 0.373 120.400 120.200 -0.288 0.000 2.028 73 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 73 E C -0.159 176.346 176.600 -0.159 0.000 0.988 73 E CA 1.035 57.279 56.400 -0.260 0.000 0.799 73 E CB -0.101 29.324 29.700 -0.458 0.000 0.755 73 E HN 0.260 nan 8.360 nan 0.000 0.447 74 D N -0.354 119.956 120.400 -0.149 0.000 2.476 74 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 74 D C -2.076 174.207 176.300 -0.027 0.000 1.291 74 D CA -2.222 51.738 54.000 -0.067 0.000 0.939 74 D CB 1.757 42.535 40.800 -0.037 0.000 1.221 74 D HN -0.216 nan 8.370 nan 0.000 0.567 75 P HA -0.104 nan 4.420 nan 0.000 0.223 75 P C 0.927 178.287 177.300 0.101 0.000 1.151 75 P CA 0.627 63.736 63.100 0.014 0.000 0.787 75 P CB 0.875 32.566 31.700 -0.015 0.000 0.788 76 E N 1.990 122.229 120.200 0.065 0.000 2.016 76 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 76 E C 1.790 178.438 176.600 0.080 0.000 0.985 76 E CA 0.993 57.432 56.400 0.066 0.000 0.802 76 E CB -0.726 28.997 29.700 0.038 0.000 0.762 76 E HN 0.185 nan 8.360 nan 0.000 0.448 77 R N -0.058 120.486 120.500 0.073 0.000 3.298 77 R HA 0.010 4.350 4.340 -0.000 0.000 0.249 77 R C 0.762 177.128 176.300 0.110 0.000 1.563 77 R CA 0.169 56.312 56.100 0.071 0.000 1.378 77 R CB -0.425 29.909 30.300 0.057 0.000 1.250 77 R HN 0.282 nan 8.270 nan 0.000 0.580 78 Y N 1.024 121.322 120.300 -0.003 0.000 2.569 78 Y HA 0.230 4.780 4.550 -0.000 0.000 0.278 78 Y C 1.840 177.744 175.900 0.005 0.000 1.130 78 Y CA 0.190 58.286 58.100 -0.006 0.000 1.280 78 Y CB 0.301 38.749 38.460 -0.019 0.000 1.379 78 Y HN -0.090 nan 8.280 nan 0.000 0.508 79 R N 0.936 121.426 120.500 -0.015 0.000 2.083 79 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 79 R C 2.454 178.697 176.300 -0.095 0.000 1.137 79 R CA 1.492 57.534 56.100 -0.097 0.000 0.951 79 R CB -0.900 29.422 30.300 0.036 0.000 0.851 79 R HN 0.431 nan 8.270 nan 0.000 0.434 80 A N 2.261 125.066 122.820 -0.025 0.000 1.873 80 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 80 A C 2.055 179.632 177.584 -0.011 0.000 1.193 80 A CA 1.264 53.298 52.037 -0.005 0.000 0.629 80 A CB -0.733 18.279 19.000 0.021 0.000 0.826 80 A HN 0.225 nan 8.150 nan 0.000 0.447 81 L N -0.034 121.173 121.223 -0.028 0.000 1.899 81 L HA -0.169 4.171 4.340 -0.000 0.000 0.223 81 L C 2.298 179.121 176.870 -0.078 0.000 1.088 81 L CA 2.248 57.078 54.840 -0.017 0.000 0.788 81 L CB -1.117 40.908 42.059 -0.056 0.000 0.889 81 L HN 0.529 nan 8.230 nan 0.000 0.431 82 I N 0.457 120.890 120.570 -0.228 0.000 2.805 82 I HA -0.490 3.680 4.170 -0.000 0.000 0.209 82 I C 2.485 178.531 176.117 -0.117 0.000 0.894 82 I CA 2.668 63.827 61.300 -0.234 0.000 1.196 82 I CB -0.922 36.831 38.000 -0.412 0.000 0.913 82 I HN 0.709 nan 8.210 nan 0.000 0.358 83 E N 0.988 121.125 120.200 -0.104 0.000 2.082 83 E HA -0.287 4.063 4.350 -0.000 0.000 0.215 83 E C 1.142 177.740 176.600 -0.004 0.000 1.048 83 E CA 2.119 58.492 56.400 -0.045 0.000 0.869 83 E CB -0.305 29.374 29.700 -0.034 0.000 0.773 83 E HN 0.570 nan 8.360 nan 0.000 0.466 84 K N 0.516 120.931 120.400 0.025 0.000 2.686 84 K HA 0.080 4.400 4.320 -0.000 0.000 0.244 84 K C 0.449 177.156 176.600 0.178 0.000 1.262 84 K CA 0.127 56.467 56.287 0.087 0.000 1.199 84 K CB 0.190 32.741 32.500 0.084 0.000 1.428 84 K HN 0.335 nan 8.250 nan 0.000 0.247 85 L N -1.342 119.935 121.223 0.090 0.000 2.579 85 L HA -0.017 4.323 4.340 -0.000 0.000 0.301 85 L C 0.054 176.922 176.870 -0.004 0.000 1.133 85 L CA 0.468 55.337 54.840 0.049 0.000 1.545 85 L CB 0.151 42.171 42.059 -0.064 0.000 2.643 85 L HN 0.619 nan 8.230 nan 0.000 0.517 86 G N 2.385 111.175 108.800 -0.017 0.000 2.531 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.283 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.283 86 G C -0.481 174.398 174.900 -0.035 0.000 1.068 86 G CA 0.649 45.735 45.100 -0.024 0.000 1.273 86 G HN 0.319 nan 8.290 nan 0.000 0.532 87 I N -0.403 120.135 120.570 -0.054 0.000 3.814 87 I HA 0.750 4.920 4.170 -0.000 0.000 0.268 87 I C 0.780 176.874 176.117 -0.038 0.000 1.133 87 I CA -1.601 59.672 61.300 -0.046 0.000 1.236 87 I CB 0.987 38.951 38.000 -0.060 0.000 1.379 87 I HN 0.290 nan 8.210 nan 0.000 0.463 88 R N 1.341 121.829 120.500 -0.021 0.000 1.507 88 R HA -0.058 4.282 4.340 -0.000 0.000 0.404 88 R C -0.734 175.569 176.300 0.006 0.000 1.291 88 R CA 0.780 56.881 56.100 0.001 0.000 1.082 88 R CB -1.528 28.768 30.300 -0.007 0.000 3.235 88 R HN 1.134 nan 8.270 nan 0.000 0.491 89 G N 0.000 108.809 108.800 0.014 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 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925