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 1lm3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD IRHGYDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 D N 1.030 121.425 120.400 -0.007 0.000 2.440 2 D HA 0.402 5.041 4.640 -0.001 0.000 0.258 2 D C 1.093 177.394 176.300 0.001 0.000 1.092 2 D CA -0.638 53.359 54.000 -0.005 0.000 1.016 2 D CB 1.039 41.839 40.800 0.000 0.000 1.141 2 D HN 0.417 nan 8.370 nan 0.000 0.552 3 L N 0.453 121.681 121.223 0.007 0.000 2.043 3 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 3 L C 2.418 179.308 176.870 0.034 0.000 1.075 3 L CA 2.078 56.933 54.840 0.025 0.000 0.752 3 L CB -0.885 41.197 42.059 0.039 0.000 0.891 3 L HN 0.710 nan 8.230 nan 0.000 0.432 4 E N -1.086 119.129 120.200 0.025 0.000 2.118 4 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 4 E C 1.559 178.173 176.600 0.023 0.000 0.992 4 E CA 1.535 57.949 56.400 0.024 0.000 0.804 4 E CB 0.007 29.716 29.700 0.016 0.000 0.741 4 E HN 0.558 nan 8.360 nan 0.000 0.458 5 D N 0.004 120.414 120.400 0.017 0.000 2.194 5 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 5 D C 1.582 177.892 176.300 0.018 0.000 0.964 5 D CA 0.435 54.443 54.000 0.014 0.000 0.846 5 D CB -0.283 40.520 40.800 0.006 0.000 0.962 5 D HN 0.213 nan 8.370 nan 0.000 0.490 6 N N 0.644 119.356 118.700 0.020 0.000 2.058 6 N HA -0.100 4.639 4.740 -0.001 0.000 0.191 6 N C 1.846 177.383 175.510 0.046 0.000 1.037 6 N CA 0.846 53.910 53.050 0.023 0.000 0.848 6 N CB -0.183 38.314 38.487 0.016 0.000 1.021 6 N HN 0.154 nan 8.380 nan 0.000 0.422 7 M N 1.246 120.885 119.600 0.065 0.000 2.159 7 M HA -0.093 4.387 4.480 -0.001 0.000 0.263 7 M C 2.065 178.404 176.300 0.064 0.000 1.063 7 M CA 1.062 56.415 55.300 0.087 0.000 1.110 7 M CB -1.087 31.576 32.600 0.105 0.000 1.374 7 M HN 0.262 nan 8.290 nan 0.000 0.411 8 E N -0.324 119.903 120.200 0.046 0.000 2.110 8 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 8 E C 1.671 178.289 176.600 0.029 0.000 0.988 8 E CA 1.563 57.984 56.400 0.035 0.000 0.804 8 E CB 0.183 29.898 29.700 0.025 0.000 0.745 8 E HN 0.392 nan 8.360 nan 0.000 0.458 9 T N 0.971 115.541 114.554 0.026 0.000 2.867 9 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 9 T C 1.745 176.459 174.700 0.022 0.000 1.057 9 T CA 0.544 62.656 62.100 0.019 0.000 1.136 9 T CB 0.005 68.881 68.868 0.013 0.000 0.874 9 T HN 0.137 nan 8.240 nan 0.000 0.466 10 L N 0.722 121.964 121.223 0.032 0.000 2.007 10 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 10 L C 2.605 179.494 176.870 0.030 0.000 1.073 10 L CA 1.241 56.100 54.840 0.032 0.000 0.744 10 L CB -0.535 41.552 42.059 0.047 0.000 0.898 10 L HN 0.230 nan 8.230 nan 0.000 0.435 11 N N 0.237 118.962 118.700 0.041 0.000 2.036 11 N HA -0.242 4.497 4.740 -0.001 0.000 0.195 11 N C 1.469 176.995 175.510 0.027 0.000 1.037 11 N CA 1.885 54.959 53.050 0.039 0.000 0.855 11 N CB -0.082 38.435 38.487 0.049 0.000 1.033 11 N HN 0.195 nan 8.380 nan 0.000 0.423 12 D N -0.231 120.184 120.400 0.024 0.000 2.106 12 D HA -0.149 4.491 4.640 -0.001 0.000 0.191 12 D C 1.520 177.828 176.300 0.013 0.000 0.997 12 D CA 1.251 55.261 54.000 0.017 0.000 0.834 12 D CB -0.764 40.044 40.800 0.015 0.000 0.956 12 D HN 0.430 nan 8.370 nan 0.000 0.448 13 N N -0.031 118.676 118.700 0.013 0.000 2.223 13 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 13 N C 1.624 177.139 175.510 0.008 0.000 1.016 13 N CA 0.193 53.248 53.050 0.009 0.000 0.863 13 N CB -0.121 38.371 38.487 0.007 0.000 0.983 13 N HN 0.042 nan 8.380 nan 0.000 0.429 14 L N 1.003 122.232 121.223 0.010 0.000 2.201 14 L HA -0.015 4.325 4.340 -0.001 0.000 0.212 14 L C 1.898 178.773 176.870 0.008 0.000 1.105 14 L CA 1.540 56.385 54.840 0.008 0.000 0.775 14 L CB -0.209 41.855 42.059 0.008 0.000 0.913 14 L HN 0.011 nan 8.230 nan 0.000 0.440 15 K N -0.694 119.712 120.400 0.010 0.000 2.001 15 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 15 K C 2.005 178.609 176.600 0.007 0.000 1.048 15 K CA 1.663 57.956 56.287 0.010 0.000 0.932 15 K CB -0.439 32.068 32.500 0.011 0.000 0.715 15 K HN 0.242 nan 8.250 nan 0.000 0.437 16 V N 1.965 121.883 119.914 0.007 0.000 2.317 16 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 16 V C 2.335 178.431 176.094 0.004 0.000 1.065 16 V CA 1.744 64.047 62.300 0.005 0.000 1.049 16 V CB -0.421 31.404 31.823 0.004 0.000 0.651 16 V HN 0.284 nan 8.190 nan 0.000 0.450 17 I N -0.578 119.994 120.570 0.004 0.000 2.614 17 I HA -0.188 3.981 4.170 -0.001 0.000 0.258 17 I C 2.412 178.530 176.117 0.003 0.000 1.189 17 I CA 1.206 62.507 61.300 0.002 0.000 1.462 17 I CB -0.218 37.783 38.000 0.002 0.000 1.092 17 I HN 0.414 nan 8.210 nan 0.000 0.442 18 E N 0.729 120.932 120.200 0.004 0.000 2.033 18 E HA -0.136 4.214 4.350 -0.001 0.000 0.189 18 E C 1.838 178.441 176.600 0.004 0.000 0.979 18 E CA 0.794 57.196 56.400 0.004 0.000 0.802 18 E CB 0.087 29.790 29.700 0.005 0.000 0.763 18 E HN 0.334 nan 8.360 nan 0.000 0.449 19 K N 0.667 121.069 120.400 0.004 0.000 2.555 19 K HA 0.111 4.430 4.320 -0.001 0.000 0.193 19 K C 0.269 176.870 176.600 0.003 0.000 1.032 19 K CA -0.088 56.201 56.287 0.003 0.000 1.004 19 K CB 0.317 32.819 32.500 0.004 0.000 0.804 19 K HN 0.005 nan 8.250 nan 0.000 0.496 20 A N 2.526 125.347 122.820 0.002 0.000 2.488 20 A HA -0.013 4.306 4.320 -0.001 0.000 0.249 20 A C 0.778 178.363 177.584 0.001 0.000 1.083 20 A CA -0.197 51.841 52.037 0.002 0.000 0.768 20 A CB 0.219 19.220 19.000 0.001 0.000 1.017 20 A HN 0.335 nan 8.150 nan 0.000 0.496 21 D N 1.816 122.216 120.400 0.001 0.000 2.490 21 D HA -0.037 4.602 4.640 -0.001 0.000 0.244 21 D C 0.285 176.585 176.300 0.001 0.000 0.979 21 D CA 0.557 54.558 54.000 0.001 0.000 0.924 21 D CB -0.340 40.460 40.800 0.001 0.000 1.075 21 D HN 0.621 nan 8.370 nan 0.000 0.488 22 N N 0.392 119.093 118.700 0.000 0.000 2.478 22 N HA 0.382 5.122 4.740 -0.001 0.000 0.275 22 N C 0.831 176.341 175.510 -0.000 0.000 1.221 22 N CA -0.027 53.023 53.050 0.000 0.000 0.979 22 N CB 1.127 39.614 38.487 -0.000 0.000 1.202 22 N HN 0.023 nan 8.380 nan 0.000 0.564 23 A N 0.382 123.202 122.820 -0.000 0.000 1.855 23 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 23 A C 2.178 179.761 177.584 -0.001 0.000 1.191 23 A CA 2.132 54.169 52.037 -0.001 0.000 0.613 23 A CB -1.683 17.316 19.000 -0.001 0.000 0.829 23 A HN 0.897 nan 8.150 nan 0.000 0.442 24 A N -0.454 122.365 122.820 -0.001 0.000 1.881 24 A HA -0.358 3.961 4.320 -0.001 0.000 0.219 24 A C 2.108 179.691 177.584 -0.001 0.000 1.215 24 A CA 2.217 54.253 52.037 -0.001 0.000 0.648 24 A CB -1.013 17.986 19.000 -0.001 0.000 0.832 24 A HN 0.672 nan 8.150 nan 0.000 0.455 25 Q N -0.842 118.958 119.800 -0.001 0.000 2.096 25 Q HA -0.193 4.146 4.340 -0.001 0.000 0.208 25 Q C 2.141 178.141 176.000 -0.000 0.000 0.993 25 Q CA 2.017 57.820 55.803 -0.000 0.000 0.862 25 Q CB -0.545 28.193 28.738 0.000 0.000 0.915 25 Q HN 0.546 nan 8.270 nan 0.000 0.416 26 V N 1.072 120.986 119.914 -0.000 0.000 2.407 26 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 26 V C 2.235 178.329 176.094 -0.002 0.000 1.055 26 V CA 1.964 64.264 62.300 -0.001 0.000 1.049 26 V CB -0.547 31.276 31.823 -0.001 0.000 0.662 26 V HN 0.328 nan 8.190 nan 0.000 0.455 27 K N 0.343 120.742 120.400 -0.002 0.000 2.007 27 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 27 K C 2.158 178.756 176.600 -0.003 0.000 1.047 27 K CA 1.764 58.050 56.287 -0.003 0.000 0.937 27 K CB -0.453 32.045 32.500 -0.003 0.000 0.718 27 K HN 0.527 nan 8.250 nan 0.000 0.438 28 D N 0.316 120.714 120.400 -0.003 0.000 2.182 28 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 28 D C 1.581 177.880 176.300 -0.002 0.000 0.986 28 D CA 1.370 55.368 54.000 -0.003 0.000 0.847 28 D CB 0.094 40.893 40.800 -0.002 0.000 0.942 28 D HN 0.343 nan 8.370 nan 0.000 0.467 29 A N 0.841 123.660 122.820 -0.001 0.000 1.898 29 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 29 A C 2.650 180.234 177.584 -0.001 0.000 1.181 29 A CA 0.852 52.889 52.037 -0.000 0.000 0.620 29 A CB -0.692 18.308 19.000 0.001 0.000 0.819 29 A HN 0.330 nan 8.150 nan 0.000 0.442 30 L N -0.917 120.305 121.223 -0.003 0.000 2.027 30 L HA -0.143 4.197 4.340 -0.001 0.000 0.206 30 L C 2.783 179.649 176.870 -0.006 0.000 1.074 30 L CA 1.683 56.520 54.840 -0.004 0.000 0.745 30 L CB -1.071 40.985 42.059 -0.005 0.000 0.898 30 L HN 0.326 nan 8.230 nan 0.000 0.433 31 T N -0.030 114.521 114.554 -0.006 0.000 2.680 31 T HA -0.278 4.072 4.350 -0.001 0.000 0.268 31 T C 1.894 176.589 174.700 -0.008 0.000 1.033 31 T CA 1.715 63.811 62.100 -0.008 0.000 1.152 31 T CB -0.162 68.702 68.868 -0.007 0.000 0.859 31 T HN 0.304 nan 8.240 nan 0.000 0.452 32 K N 0.341 120.737 120.400 -0.006 0.000 2.057 32 K HA 0.114 4.433 4.320 -0.001 0.000 0.206 32 K C 2.361 178.959 176.600 -0.004 0.000 1.050 32 K CA 1.126 57.410 56.287 -0.005 0.000 0.935 32 K CB -0.186 32.312 32.500 -0.002 0.000 0.715 32 K HN 0.348 nan 8.250 nan 0.000 0.439 33 M N 0.053 119.652 119.600 -0.002 0.000 2.296 33 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 33 M C 2.260 178.558 176.300 -0.003 0.000 1.064 33 M CA 1.233 56.534 55.300 0.001 0.000 1.109 33 M CB -0.082 32.519 32.600 0.002 0.000 1.396 33 M HN 0.070 nan 8.290 nan 0.000 0.430 34 R N 0.488 120.983 120.500 -0.009 0.000 2.115 34 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 34 R C 2.163 178.449 176.300 -0.023 0.000 1.100 34 R CA 1.242 57.333 56.100 -0.015 0.000 0.980 34 R CB -0.074 30.217 30.300 -0.016 0.000 0.875 34 R HN 0.334 nan 8.270 nan 0.000 0.445 35 A N 0.758 123.566 122.820 -0.021 0.000 1.873 35 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 35 A C 2.327 179.890 177.584 -0.036 0.000 1.186 35 A CA 1.457 53.477 52.037 -0.028 0.000 0.616 35 A CB -0.780 18.207 19.000 -0.022 0.000 0.823 35 A HN 0.472 nan 8.150 nan 0.000 0.442 36 A N 0.064 122.870 122.820 -0.024 0.000 1.883 36 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 36 A C 2.540 180.101 177.584 -0.038 0.000 1.186 36 A CA 2.439 54.462 52.037 -0.022 0.000 0.624 36 A CB -1.196 17.804 19.000 0.001 0.000 0.822 36 A HN 1.116 nan 8.150 nan 0.000 0.444 37 A N -0.211 122.598 122.820 -0.019 0.000 1.873 37 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 37 A C 2.215 179.697 177.584 -0.169 0.000 1.193 37 A CA 1.723 53.753 52.037 -0.011 0.000 0.629 37 A CB -0.792 18.232 19.000 0.040 0.000 0.826 37 A HN 0.496 nan 8.150 nan 0.000 0.447 38 L N -0.896 120.248 121.223 -0.131 0.000 2.042 38 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 38 L C 2.455 179.198 176.870 -0.212 0.000 1.076 38 L CA 1.864 56.603 54.840 -0.167 0.000 0.749 38 L CB -0.650 41.350 42.059 -0.098 0.000 0.893 38 L HN 0.442 nan 8.230 nan 0.000 0.432 39 D N -0.136 120.169 120.400 -0.158 0.000 2.084 39 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 39 D C 2.189 178.362 176.300 -0.211 0.000 0.990 39 D CA 1.473 55.387 54.000 -0.144 0.000 0.826 39 D CB 0.018 40.765 40.800 -0.088 0.000 0.971 39 D HN 0.244 nan 8.370 nan 0.000 0.453 40 A N 0.317 122.990 122.820 -0.245 0.000 1.927 40 A HA -0.332 3.988 4.320 -0.001 0.000 0.220 40 A C 2.165 179.393 177.584 -0.594 0.000 1.185 40 A CA 2.284 54.140 52.037 -0.302 0.000 0.639 40 A CB -0.992 17.897 19.000 -0.185 0.000 0.820 40 A HN 0.460 nan 8.150 nan 0.000 0.451 41 Q N -0.408 118.813 119.800 -0.965 0.000 2.124 41 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 41 Q C 1.603 177.384 176.000 -0.364 0.000 0.977 41 Q CA 1.697 56.945 55.803 -0.925 0.000 0.850 41 Q CB -0.124 28.177 28.738 -0.728 0.000 0.901 41 Q HN 0.674 nan 8.270 nan 0.000 0.429 42 K N -0.185 120.059 120.400 -0.260 0.000 2.555 42 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 42 K C 0.083 176.620 176.600 -0.105 0.000 1.032 42 K CA 0.161 56.362 56.287 -0.143 0.000 1.004 42 K CB 0.266 32.699 32.500 -0.112 0.000 0.804 42 K HN 0.164 nan 8.250 nan 0.000 0.496 43 A N 0.399 123.146 122.820 -0.121 0.000 2.282 43 A HA 0.473 4.792 4.320 -0.001 0.000 0.324 43 A C -0.386 177.184 177.584 -0.024 0.000 1.119 43 A CA -0.452 51.549 52.037 -0.060 0.000 0.880 43 A CB 1.152 20.121 19.000 -0.051 0.000 1.294 43 A HN 0.018 nan 8.150 nan 0.000 0.493 44 T N 2.708 117.264 114.554 0.003 0.000 2.864 44 T HA 0.525 4.874 4.350 -0.001 0.000 0.310 44 T C -2.640 172.087 174.700 0.045 0.000 1.040 44 T CA -0.587 61.529 62.100 0.027 0.000 0.977 44 T CB 0.912 69.795 68.868 0.024 0.000 0.976 44 T HN 0.452 nan 8.240 nan 0.000 0.459 45 P HA 0.180 nan 4.420 nan 0.000 0.269 45 P C -1.929 175.418 177.300 0.078 0.000 1.209 45 P CA -1.239 61.912 63.100 0.086 0.000 0.776 45 P CB 0.328 32.104 31.700 0.126 0.000 0.876 46 P HA -0.182 nan 4.420 nan 0.000 0.217 46 P C 0.988 178.324 177.300 0.059 0.000 1.148 46 P CA 1.569 64.700 63.100 0.052 0.000 0.828 46 P CB 0.005 31.729 31.700 0.040 0.000 0.783 47 K N -1.088 119.362 120.400 0.083 0.000 2.486 47 K HA 0.125 4.444 4.320 -0.001 0.000 0.194 47 K C 1.363 178.022 176.600 0.098 0.000 1.033 47 K CA 0.669 57.006 56.287 0.084 0.000 1.004 47 K CB -0.112 32.449 32.500 0.101 0.000 0.798 47 K HN 0.317 nan 8.250 nan 0.000 0.495 48 L N -0.347 120.941 121.223 0.107 0.000 2.858 48 L HA 0.155 4.495 4.340 -0.001 0.000 0.251 48 L C 1.380 178.291 176.870 0.068 0.000 1.149 48 L CA -0.055 54.846 54.840 0.103 0.000 0.955 48 L CB 0.180 42.318 42.059 0.132 0.000 1.289 48 L HN 0.052 nan 8.230 nan 0.000 0.542 49 E N 1.035 121.268 120.200 0.055 0.000 2.136 49 E HA -0.284 4.066 4.350 -0.001 0.000 0.208 49 E C 1.072 177.693 176.600 0.034 0.000 1.035 49 E CA 2.044 58.467 56.400 0.039 0.000 0.838 49 E CB 0.100 29.820 29.700 0.032 0.000 0.748 49 E HN 0.485 nan 8.360 nan 0.000 0.459 50 D N 0.289 120.710 120.400 0.035 0.000 2.183 50 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 50 D C 0.360 176.680 176.300 0.033 0.000 0.962 50 D CA 0.464 54.482 54.000 0.029 0.000 0.849 50 D CB 0.034 40.849 40.800 0.026 0.000 0.978 50 D HN -0.055 nan 8.370 nan 0.000 0.488 51 K N 1.592 122.018 120.400 0.043 0.000 2.600 51 K HA -0.044 4.276 4.320 -0.001 0.000 0.280 51 K C 0.455 177.080 176.600 0.041 0.000 0.971 51 K CA 0.112 56.428 56.287 0.048 0.000 1.053 51 K CB 0.184 32.726 32.500 0.069 0.000 0.856 51 K HN -0.043 nan 8.250 nan 0.000 0.495 52 S N 2.735 118.457 115.700 0.036 0.000 2.576 52 S HA 0.108 4.578 4.470 -0.001 0.000 0.276 52 S C -1.409 173.210 174.600 0.032 0.000 1.339 52 S CA -1.317 56.901 58.200 0.030 0.000 1.039 52 S CB 0.560 63.775 63.200 0.026 0.000 0.902 52 S HN 0.271 nan 8.310 nan 0.000 0.516 53 P HA -0.150 nan 4.420 nan 0.000 0.218 53 P C 0.207 177.523 177.300 0.027 0.000 1.150 53 P CA 1.461 64.575 63.100 0.023 0.000 0.841 53 P CB -0.026 31.684 31.700 0.016 0.000 0.784 54 D N -2.787 117.630 120.400 0.028 0.000 2.501 54 D HA 0.035 4.675 4.640 -0.001 0.000 0.224 54 D C -0.176 176.146 176.300 0.036 0.000 1.202 54 D CA -0.254 53.764 54.000 0.030 0.000 0.829 54 D CB -0.828 39.986 40.800 0.023 0.000 1.023 54 D HN 0.047 nan 8.370 nan 0.000 0.499 55 S N 0.155 115.881 115.700 0.042 0.000 2.563 55 S HA 0.099 4.568 4.470 -0.001 0.000 0.284 55 S C -1.471 173.165 174.600 0.059 0.000 1.331 55 S CA -0.627 57.602 58.200 0.049 0.000 1.047 55 S CB 1.271 64.505 63.200 0.058 0.000 0.859 55 S HN -0.163 nan 8.310 nan 0.000 0.514 56 P HA -0.134 nan 4.420 nan 0.000 0.217 56 P C 1.023 178.382 177.300 0.099 0.000 1.148 56 P CA 1.406 64.543 63.100 0.062 0.000 0.828 56 P CB 0.029 31.758 31.700 0.048 0.000 0.783 57 E N -1.176 119.098 120.200 0.124 0.000 2.031 57 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 57 E C 1.976 178.676 176.600 0.166 0.000 0.994 57 E CA 1.223 57.749 56.400 0.211 0.000 0.800 57 E CB -0.997 28.844 29.700 0.235 0.000 0.752 57 E HN 0.122 nan 8.360 nan 0.000 0.447 58 M N 0.679 120.347 119.600 0.112 0.000 2.260 58 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 58 M C 1.601 177.942 176.300 0.068 0.000 1.066 58 M CA 1.588 56.933 55.300 0.074 0.000 1.082 58 M CB -0.754 31.881 32.600 0.058 0.000 1.388 58 M HN 0.073 nan 8.290 nan 0.000 0.419 59 K N -0.781 119.666 120.400 0.079 0.000 2.211 59 K HA -0.076 4.244 4.320 -0.001 0.000 0.201 59 K C 1.603 178.271 176.600 0.112 0.000 1.052 59 K CA 0.880 57.215 56.287 0.080 0.000 0.973 59 K CB 0.009 32.546 32.500 0.061 0.000 0.766 59 K HN 0.174 nan 8.250 nan 0.000 0.466 60 D N 1.444 121.925 120.400 0.135 0.000 2.075 60 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 60 D C 1.765 178.174 176.300 0.181 0.000 0.985 60 D CA 0.704 54.828 54.000 0.207 0.000 0.834 60 D CB 0.014 40.992 40.800 0.298 0.000 0.987 60 D HN -0.007 nan 8.370 nan 0.000 0.452 61 I N 0.549 121.095 120.570 -0.040 0.000 2.194 61 I HA -0.263 3.906 4.170 -0.001 0.000 0.246 61 I C 2.174 178.249 176.117 -0.069 0.000 1.093 61 I CA 1.370 62.486 61.300 -0.307 0.000 1.355 61 I CB -0.271 37.463 38.000 -0.442 0.000 1.046 61 I HN -0.044 nan 8.210 nan 0.000 0.413 62 R N 0.160 120.699 120.500 0.065 0.000 2.082 62 R HA -0.261 4.078 4.340 -0.001 0.000 0.234 62 R C 2.524 178.887 176.300 0.104 0.000 1.136 62 R CA 2.275 58.447 56.100 0.120 0.000 0.935 62 R CB -1.353 28.998 30.300 0.085 0.000 0.842 62 R HN 0.656 nan 8.270 nan 0.000 0.430 63 H N -0.480 118.595 119.070 0.008 0.000 2.353 63 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 63 H C 1.726 176.990 175.328 -0.107 0.000 1.090 63 H CA 1.833 57.879 56.048 -0.004 0.000 1.327 63 H CB -0.332 29.458 29.762 0.047 0.000 1.383 63 H HN 0.324 nan 8.280 nan 0.000 0.508 64 G N 0.179 108.816 108.800 -0.271 0.000 2.529 64 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.219 64 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.219 64 G C 1.408 175.847 174.900 -0.769 0.000 1.177 64 G CA 1.222 45.706 45.100 -1.027 0.000 0.773 64 G HN 0.471 nan 8.290 nan 0.000 0.573 65 Y N 1.283 121.302 120.300 -0.468 0.000 2.274 65 Y HA -0.062 4.488 4.550 -0.001 0.000 0.290 65 Y C 2.666 178.410 175.900 -0.260 0.000 1.145 65 Y CA 1.328 59.239 58.100 -0.314 0.000 1.203 65 Y CB -0.105 38.225 38.460 -0.215 0.000 0.984 65 Y HN 0.165 nan 8.280 nan 0.000 0.533 66 D N -0.365 119.965 120.400 -0.116 0.000 2.218 66 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 66 D C 1.995 178.181 176.300 -0.189 0.000 0.976 66 D CA 0.935 54.854 54.000 -0.136 0.000 0.853 66 D CB -0.000 40.718 40.800 -0.137 0.000 0.939 66 D HN 0.277 nan 8.370 nan 0.000 0.481 67 I N 0.300 120.688 120.570 -0.303 0.000 2.584 67 I HA -0.109 4.060 4.170 -0.001 0.000 0.255 67 I C 2.276 178.302 176.117 -0.152 0.000 1.145 67 I CA 0.383 61.538 61.300 -0.241 0.000 1.462 67 I CB -0.606 37.229 38.000 -0.275 0.000 1.102 67 I HN 0.018 nan 8.210 nan 0.000 0.433 68 L N 0.356 121.478 121.223 -0.169 0.000 2.044 68 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 68 L C 2.486 179.321 176.870 -0.059 0.000 1.075 68 L CA 1.482 56.257 54.840 -0.108 0.000 0.747 68 L CB -0.408 41.584 42.059 -0.112 0.000 0.903 68 L HN -0.089 nan 8.230 nan 0.000 0.435 69 V N -0.105 119.781 119.914 -0.047 0.000 2.407 69 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 69 V C 2.550 178.622 176.094 -0.037 0.000 1.055 69 V CA 1.780 64.061 62.300 -0.033 0.000 1.049 69 V CB -1.409 30.396 31.823 -0.030 0.000 0.662 69 V HN 0.651 nan 8.190 nan 0.000 0.455 70 G N -0.847 107.923 108.800 -0.050 0.000 2.491 70 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 70 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 70 G C 1.441 176.322 174.900 -0.031 0.000 1.180 70 G CA 0.915 45.990 45.100 -0.041 0.000 0.774 70 G HN 0.568 nan 8.290 nan 0.000 0.562 71 Q N -0.288 119.491 119.800 -0.035 0.000 2.291 71 Q HA 0.084 4.423 4.340 -0.001 0.000 0.205 71 Q C 2.532 178.520 176.000 -0.020 0.000 0.970 71 Q CA 0.554 56.342 55.803 -0.025 0.000 0.876 71 Q CB -0.093 28.629 28.738 -0.026 0.000 0.935 71 Q HN 0.558 nan 8.270 nan 0.000 0.455 72 I N 0.761 121.318 120.570 -0.022 0.000 2.286 72 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 72 I C 1.487 177.596 176.117 -0.014 0.000 1.104 72 I CA 0.804 62.094 61.300 -0.016 0.000 1.397 72 I CB -0.160 37.830 38.000 -0.016 0.000 1.072 72 I HN 0.100 nan 8.210 nan 0.000 0.417 73 D N 1.005 121.396 120.400 -0.016 0.000 2.117 73 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 73 D C 1.755 178.049 176.300 -0.010 0.000 0.987 73 D CA 1.189 55.181 54.000 -0.013 0.000 0.829 73 D CB -0.382 40.409 40.800 -0.014 0.000 0.961 73 D HN 0.276 nan 8.370 nan 0.000 0.460 74 D N 0.464 120.858 120.400 -0.011 0.000 2.116 74 D HA -0.155 4.485 4.640 -0.001 0.000 0.193 74 D C 1.900 178.196 176.300 -0.006 0.000 0.998 74 D CA 1.527 55.522 54.000 -0.008 0.000 0.836 74 D CB -0.082 40.713 40.800 -0.008 0.000 0.951 74 D HN 0.169 nan 8.370 nan 0.000 0.449 75 A N 0.044 122.859 122.820 -0.007 0.000 2.067 75 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 75 A C 2.053 179.634 177.584 -0.005 0.000 1.156 75 A CA 0.401 52.435 52.037 -0.006 0.000 0.683 75 A CB -0.224 18.772 19.000 -0.006 0.000 0.808 75 A HN 0.152 nan 8.150 nan 0.000 0.455 76 L N -0.263 120.956 121.223 -0.007 0.000 2.095 76 L HA -0.026 4.313 4.340 -0.001 0.000 0.204 76 L C 2.261 179.128 176.870 -0.005 0.000 1.080 76 L CA 1.809 56.645 54.840 -0.006 0.000 0.759 76 L CB -0.544 41.510 42.059 -0.008 0.000 0.914 76 L HN 0.258 nan 8.230 nan 0.000 0.439 77 K N -0.113 120.283 120.400 -0.006 0.000 2.044 77 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 77 K C 2.112 178.710 176.600 -0.004 0.000 1.049 77 K CA 1.894 58.179 56.287 -0.005 0.000 0.927 77 K CB -0.501 31.996 32.500 -0.004 0.000 0.713 77 K HN 0.346 nan 8.250 nan 0.000 0.443 78 L N 0.196 121.417 121.223 -0.003 0.000 2.027 78 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 78 L C 2.643 179.512 176.870 -0.002 0.000 1.074 78 L CA 1.298 56.137 54.840 -0.003 0.000 0.745 78 L CB -0.576 41.482 42.059 -0.002 0.000 0.898 78 L HN 0.155 nan 8.230 nan 0.000 0.433 79 A N 0.012 122.831 122.820 -0.003 0.000 1.986 79 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 79 A C 2.007 179.589 177.584 -0.002 0.000 1.171 79 A CA 2.360 54.396 52.037 -0.002 0.000 0.640 79 A CB -0.805 18.193 19.000 -0.003 0.000 0.811 79 A HN 0.475 nan 8.150 nan 0.000 0.451 80 N N -0.203 118.495 118.700 -0.003 0.000 2.188 80 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 80 N C 1.478 176.987 175.510 -0.002 0.000 1.018 80 N CA 1.458 54.507 53.050 -0.003 0.000 0.858 80 N CB -0.203 38.282 38.487 -0.003 0.000 0.989 80 N HN 0.637 nan 8.380 nan 0.000 0.426 81 E N -1.143 119.056 120.200 -0.002 0.000 2.516 81 E HA 0.090 4.440 4.350 -0.001 0.000 0.199 81 E C 0.864 177.463 176.600 -0.001 0.000 1.069 81 E CA 0.427 56.826 56.400 -0.002 0.000 0.876 81 E CB 0.049 29.748 29.700 -0.001 0.000 0.843 81 E HN 0.462 nan 8.360 nan 0.000 0.530 82 G N 1.965 110.764 108.800 -0.001 0.000 2.176 82 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.253 82 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.253 82 G C 0.156 175.055 174.900 -0.001 0.000 0.979 82 G CA -0.045 45.054 45.100 -0.001 0.000 0.641 82 G HN 0.198 nan 8.290 nan 0.000 0.530 83 K N 1.604 122.003 120.400 -0.001 0.000 2.155 83 K HA 0.464 4.783 4.320 -0.001 0.000 0.240 83 K C 1.785 178.385 176.600 -0.001 0.000 1.193 83 K CA -0.190 56.096 56.287 -0.001 0.000 1.104 83 K CB 0.916 33.415 32.500 -0.001 0.000 1.558 83 K HN 0.173 nan 8.250 nan 0.000 0.313 84 V N 2.358 122.271 119.914 -0.001 0.000 2.266 84 V HA -0.400 3.720 4.120 -0.001 0.000 0.234 84 V C 1.978 178.072 176.094 -0.000 0.000 1.008 84 V CA 1.644 63.944 62.300 -0.000 0.000 0.999 84 V CB -0.443 31.380 31.823 -0.000 0.000 0.650 84 V HN 0.713 nan 8.190 nan 0.000 0.477 85 K N -0.115 120.285 120.400 0.000 0.000 2.128 85 K HA -0.360 3.959 4.320 -0.001 0.000 0.220 85 K C 2.016 178.616 176.600 0.000 0.000 1.049 85 K CA 2.677 58.965 56.287 0.000 0.000 0.948 85 K CB -0.505 31.996 32.500 0.000 0.000 0.742 85 K HN 0.625 nan 8.250 nan 0.000 0.465 86 E N 0.017 120.217 120.200 -0.000 0.000 2.085 86 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 86 E C 2.162 178.762 176.600 -0.001 0.000 0.994 86 E CA 1.075 57.475 56.400 -0.000 0.000 0.801 86 E CB -0.146 29.554 29.700 -0.000 0.000 0.743 86 E HN 0.453 nan 8.360 nan 0.000 0.453 87 A N 1.311 124.130 122.820 -0.001 0.000 1.841 87 A HA -0.254 4.065 4.320 -0.001 0.000 0.214 87 A C 2.081 179.664 177.584 -0.002 0.000 1.195 87 A CA 1.439 53.475 52.037 -0.002 0.000 0.611 87 A CB -0.630 18.369 19.000 -0.002 0.000 0.835 87 A HN 0.153 nan 8.150 nan 0.000 0.443 88 Q N -0.593 119.206 119.800 -0.001 0.000 2.156 88 Q HA -0.281 4.058 4.340 -0.001 0.000 0.211 88 Q C 2.385 178.385 176.000 -0.000 0.000 0.995 88 Q CA 1.886 57.689 55.803 -0.000 0.000 0.877 88 Q CB -0.473 28.265 28.738 0.000 0.000 0.920 88 Q HN 0.711 nan 8.270 nan 0.000 0.416 89 A N 0.832 123.652 122.820 -0.000 0.000 1.858 89 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 89 A C 2.301 179.884 177.584 -0.001 0.000 1.190 89 A CA 1.602 53.639 52.037 -0.000 0.000 0.617 89 A CB -0.955 18.046 19.000 0.000 0.000 0.827 89 A HN 0.433 nan 8.150 nan 0.000 0.443 90 A N -0.400 122.419 122.820 -0.001 0.000 2.076 90 A HA 0.165 4.484 4.320 -0.001 0.000 0.220 90 A C 2.321 179.903 177.584 -0.004 0.000 1.160 90 A CA 1.942 53.978 52.037 -0.002 0.000 0.653 90 A CB -0.752 18.246 19.000 -0.003 0.000 0.801 90 A HN 1.057 nan 8.150 nan 0.000 0.455 91 A N -0.725 122.093 122.820 -0.004 0.000 2.016 91 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 91 A C 1.866 179.447 177.584 -0.005 0.000 1.162 91 A CA 1.259 53.293 52.037 -0.005 0.000 0.662 91 A CB -0.232 18.766 19.000 -0.003 0.000 0.812 91 A HN 0.400 nan 8.150 nan 0.000 0.450 92 E N 0.460 120.658 120.200 -0.003 0.000 2.106 92 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 92 E C 1.944 178.542 176.600 -0.004 0.000 0.984 92 E CA 1.078 57.476 56.400 -0.003 0.000 0.806 92 E CB -0.497 29.203 29.700 -0.000 0.000 0.750 92 E HN 0.766 nan 8.360 nan 0.000 0.458 93 Q N 0.285 120.083 119.800 -0.003 0.000 2.376 93 Q HA -0.124 4.216 4.340 -0.001 0.000 0.211 93 Q C 2.199 178.196 176.000 -0.006 0.000 0.986 93 Q CA 0.638 56.440 55.803 -0.002 0.000 0.886 93 Q CB -0.233 28.505 28.738 -0.001 0.000 0.927 93 Q HN 0.309 nan 8.270 nan 0.000 0.457 94 L N 0.330 121.546 121.223 -0.013 0.000 2.141 94 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 94 L C 2.105 178.956 176.870 -0.031 0.000 1.094 94 L CA 1.031 55.857 54.840 -0.023 0.000 0.763 94 L CB -0.348 41.696 42.059 -0.024 0.000 0.908 94 L HN 0.150 nan 8.230 nan 0.000 0.437 95 K N -0.366 120.021 120.400 -0.022 0.000 2.209 95 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 95 K C 2.007 178.592 176.600 -0.026 0.000 1.048 95 K CA 1.611 57.881 56.287 -0.027 0.000 0.940 95 K CB -0.285 32.209 32.500 -0.010 0.000 0.729 95 K HN 0.323 nan 8.250 nan 0.000 0.451 96 T N 0.726 115.274 114.554 -0.010 0.000 2.821 96 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 96 T C 1.920 176.633 174.700 0.022 0.000 1.046 96 T CA 1.690 63.792 62.100 0.003 0.000 1.139 96 T CB -0.251 68.624 68.868 0.011 0.000 0.871 96 T HN 0.286 nan 8.240 nan 0.000 0.454 97 T N 1.708 116.281 114.554 0.032 0.000 2.857 97 T HA -0.008 4.342 4.350 -0.001 0.000 0.266 97 T C 1.976 176.730 174.700 0.089 0.000 1.048 97 T CA 0.724 62.896 62.100 0.120 0.000 1.139 97 T CB -0.092 68.796 68.868 0.034 0.000 0.874 97 T HN 0.324 nan 8.240 nan 0.000 0.455 98 R N 1.667 122.115 120.500 -0.087 0.000 2.080 98 R HA -0.125 4.214 4.340 -0.001 0.000 0.236 98 R C 2.080 178.207 176.300 -0.288 0.000 1.137 98 R CA 2.048 57.955 56.100 -0.323 0.000 0.943 98 R CB -0.429 29.682 30.300 -0.315 0.000 0.846 98 R HN 0.526 nan 8.270 nan 0.000 0.431 99 N N 0.003 118.645 118.700 -0.097 0.000 2.084 99 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 99 N C 1.925 177.447 175.510 0.019 0.000 1.030 99 N CA 1.027 54.076 53.050 -0.002 0.000 0.849 99 N CB -0.218 38.273 38.487 0.006 0.000 1.012 99 N HN 0.306 nan 8.380 nan 0.000 0.423 100 A N 0.792 123.607 122.820 -0.008 0.000 1.908 100 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 100 A C 1.663 179.144 177.584 -0.172 0.000 1.181 100 A CA 1.351 53.325 52.037 -0.105 0.000 0.627 100 A CB -0.840 18.066 19.000 -0.157 0.000 0.818 100 A HN 0.364 nan 8.150 nan 0.000 0.445 101 Y N -1.409 118.919 120.300 0.046 0.000 2.397 101 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 101 Y C 2.373 178.446 175.900 0.288 0.000 1.115 101 Y CA 1.172 59.370 58.100 0.164 0.000 1.208 101 Y CB -0.448 38.007 38.460 -0.009 0.000 1.046 101 Y HN 0.483 nan 8.280 nan 0.000 0.552 102 H N -0.848 118.342 119.070 0.201 0.000 2.270 102 H HA -0.248 4.306 4.556 -0.002 0.000 0.299 102 H C 2.135 177.515 175.328 0.086 0.000 1.077 102 H CA 1.112 57.244 56.048 0.140 0.000 1.294 102 H CB 0.048 29.859 29.762 0.082 0.000 1.371 102 H HN 0.148 nan 8.280 nan 0.000 0.491 103 Q N 1.288 121.191 119.800 0.172 0.000 2.224 103 Q HA -0.212 4.127 4.340 -0.001 0.000 0.213 103 Q C 1.621 177.596 176.000 -0.042 0.000 0.998 103 Q CA 1.945 57.772 55.803 0.041 0.000 0.895 103 Q CB 0.018 28.753 28.738 -0.004 0.000 0.926 103 Q HN 0.399 nan 8.270 nan 0.000 0.417 104 K N -2.318 118.033 120.400 -0.081 0.000 2.323 104 K HA 0.004 4.323 4.320 -0.001 0.000 0.197 104 K C 0.758 176.964 176.600 -0.656 0.000 1.043 104 K CA 0.796 56.839 56.287 -0.407 0.000 0.997 104 K CB 0.423 32.563 32.500 -0.599 0.000 0.807 104 K HN 0.284 nan 8.250 nan 0.000 0.497 105 Y N -0.624 119.719 120.300 0.072 0.000 2.437 105 Y HA 0.171 4.721 4.550 -0.001 0.000 0.266 105 Y C 0.530 176.458 175.900 0.046 0.000 1.077 105 Y CA -0.959 57.185 58.100 0.073 0.000 1.235 105 Y CB 0.284 38.809 38.460 0.109 0.000 1.303 105 Y HN -0.094 nan 8.280 nan 0.000 0.536 106 L N 0.000 121.309 121.223 0.143 0.000 2.949 106 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 106 L CA 0.000 54.843 54.840 0.006 0.000 0.813 106 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502