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 1u74_1_B DATA FIRST_RESID 1 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKASE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.796 174.700 0.161 0.000 1.109 1 T CA 0.000 62.206 62.100 0.177 0.000 1.349 1 T CB 0.000 69.026 68.868 0.264 0.000 0.612 2 E N 1.171 121.478 120.200 0.179 0.000 2.106 2 E HA 0.086 4.436 4.350 -0.000 0.000 0.192 2 E C 0.600 177.308 176.600 0.181 0.000 0.984 2 E CA 0.728 57.212 56.400 0.140 0.000 0.806 2 E CB -0.422 29.345 29.700 0.112 0.000 0.750 2 E HN 0.596 nan 8.360 nan 0.000 0.458 3 F N 2.109 122.067 119.950 0.013 0.000 2.410 3 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 3 F C 0.765 176.569 175.800 0.006 0.000 1.106 3 F CA -1.755 56.255 58.000 0.016 0.000 1.163 3 F CB 1.052 40.067 39.000 0.025 0.000 1.129 3 F HN -0.078 nan 8.300 nan 0.000 0.516 4 K N 4.645 124.789 120.400 -0.426 0.000 2.088 4 K HA 0.707 5.027 4.320 -0.000 0.000 0.201 4 K C -0.474 175.703 176.600 -0.705 0.000 1.054 4 K CA 0.031 56.071 56.287 -0.411 0.000 1.025 4 K CB -0.640 31.729 32.500 -0.219 0.000 1.258 4 K HN 0.897 nan 8.250 nan 0.000 0.456 5 A N 0.100 122.613 122.820 -0.510 0.000 2.581 5 A HA 0.496 4.816 4.320 -0.000 0.000 0.309 5 A C -0.638 176.821 177.584 -0.208 0.000 1.022 5 A CA -0.512 51.282 52.037 -0.404 0.000 0.833 5 A CB 0.782 19.636 19.000 -0.244 0.000 1.208 5 A HN 0.712 nan 8.150 nan 0.000 0.388 6 G N -0.100 108.615 108.800 -0.141 0.000 3.212 6 G HA2 0.693 4.653 3.960 -0.000 0.000 0.188 6 G HA3 0.693 4.653 3.960 -0.000 0.000 0.188 6 G C 0.147 175.032 174.900 -0.025 0.000 1.254 6 G CA 0.321 45.379 45.100 -0.070 0.000 0.957 6 G HN 1.743 nan 8.290 nan 0.000 0.596 7 S N -0.398 115.299 115.700 -0.005 0.000 2.505 7 S HA 0.435 4.904 4.470 -0.000 0.000 0.276 7 S C 1.212 175.839 174.600 0.044 0.000 1.274 7 S CA 0.351 58.559 58.200 0.013 0.000 1.053 7 S CB 0.991 64.195 63.200 0.007 0.000 0.919 7 S HN 1.136 nan 8.310 nan 0.000 0.490 8 A N 5.230 128.087 122.820 0.062 0.000 2.238 8 A HA 0.184 4.504 4.320 -0.000 0.000 0.210 8 A C 2.028 179.677 177.584 0.108 0.000 1.179 8 A CA 0.110 52.224 52.037 0.128 0.000 0.827 8 A CB -0.172 18.906 19.000 0.129 0.000 0.856 8 A HN 0.754 nan 8.150 nan 0.000 0.488 9 K N 0.092 120.518 120.400 0.044 0.000 2.166 9 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 9 K C 1.508 178.090 176.600 -0.030 0.000 1.052 9 K CA 0.966 57.257 56.287 0.006 0.000 0.969 9 K CB -0.000 32.505 32.500 0.009 0.000 0.761 9 K HN 0.217 nan 8.250 nan 0.000 0.459 10 K N 0.029 120.422 120.400 -0.012 0.000 2.062 10 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 10 K C 1.917 178.499 176.600 -0.030 0.000 1.051 10 K CA 1.328 57.605 56.287 -0.016 0.000 0.941 10 K CB -0.682 31.820 32.500 0.003 0.000 0.719 10 K HN 0.292 nan 8.250 nan 0.000 0.440 11 G N -0.084 108.709 108.800 -0.012 0.000 2.471 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 11 G C 1.511 176.246 174.900 -0.274 0.000 1.125 11 G CA 0.879 45.977 45.100 -0.002 0.000 0.775 11 G HN 0.350 nan 8.290 nan 0.000 0.548 12 A N 0.969 123.496 122.820 -0.488 0.000 1.898 12 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 12 A C 2.653 180.016 177.584 -0.367 0.000 1.181 12 A CA 2.473 53.983 52.037 -0.877 0.000 0.620 12 A CB -0.950 17.749 19.000 -0.502 0.000 0.819 12 A HN 0.489 nan 8.150 nan 0.000 0.442 13 T N -2.176 112.273 114.554 -0.175 0.000 2.951 13 T HA 0.058 4.408 4.350 -0.000 0.000 0.268 13 T C 1.795 176.473 174.700 -0.036 0.000 1.073 13 T CA 1.176 63.231 62.100 -0.075 0.000 1.134 13 T CB -0.354 68.487 68.868 -0.045 0.000 0.884 13 T HN 0.248 nan 8.240 nan 0.000 0.479 14 L N -0.996 120.212 121.223 -0.025 0.000 2.156 14 L HA 0.198 4.538 4.340 -0.000 0.000 0.208 14 L C 2.327 179.225 176.870 0.047 0.000 1.095 14 L CA 1.017 55.874 54.840 0.028 0.000 0.770 14 L CB -0.358 41.739 42.059 0.062 0.000 0.914 14 L HN 0.244 nan 8.230 nan 0.000 0.439 15 F N 0.715 120.606 119.950 -0.098 0.000 2.149 15 F HA -0.198 4.330 4.527 0.001 0.000 0.294 15 F C 2.644 178.428 175.800 -0.027 0.000 1.095 15 F CA 1.540 59.517 58.000 -0.039 0.000 1.276 15 F CB -0.065 38.909 39.000 -0.042 0.000 1.023 15 F HN -0.147 nan 8.300 nan 0.000 0.480 16 K N -0.218 120.240 120.400 0.097 0.000 2.103 16 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 16 K C 1.841 178.420 176.600 -0.035 0.000 1.048 16 K CA 2.105 58.421 56.287 0.048 0.000 0.930 16 K CB -0.427 32.098 32.500 0.041 0.000 0.716 16 K HN 0.493 nan 8.250 nan 0.000 0.444 17 T N -2.202 112.330 114.554 -0.037 0.000 2.976 17 T HA 0.083 4.432 4.350 -0.000 0.000 0.257 17 T C 1.801 176.480 174.700 -0.035 0.000 1.051 17 T CA 0.199 62.281 62.100 -0.029 0.000 1.141 17 T CB 0.024 68.887 68.868 -0.009 0.000 0.881 17 T HN 0.241 nan 8.240 nan 0.000 0.461 18 R N -0.534 119.939 120.500 -0.046 0.000 2.335 18 R HA 0.375 4.715 4.340 -0.000 0.000 0.210 18 R C 1.115 177.343 176.300 -0.121 0.000 0.892 18 R CA 0.341 56.456 56.100 0.025 0.000 1.048 18 R CB 0.274 30.691 30.300 0.195 0.000 1.067 18 R HN 0.423 nan 8.270 nan 0.000 0.524 19 C N -0.731 118.325 119.300 -0.407 0.000 3.836 19 C HA 0.262 4.721 4.460 -0.000 0.000 0.470 19 C C 2.073 176.660 174.990 -0.673 0.000 1.496 19 C CA -0.508 58.120 59.018 -0.651 0.000 2.135 19 C CB -0.223 26.890 27.740 -1.046 0.000 3.162 19 C HN 0.329 nan 8.230 nan 0.000 0.666 20 L N 2.514 123.383 121.223 -0.590 0.000 2.131 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 20 L C 2.948 179.740 176.870 -0.130 0.000 1.092 20 L CA 1.723 56.416 54.840 -0.244 0.000 0.759 20 L CB -0.461 41.565 42.059 -0.055 0.000 0.903 20 L HN 0.585 nan 8.230 nan 0.000 0.435 21 Q N -1.214 118.498 119.800 -0.147 0.000 2.226 21 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 21 Q C 1.841 177.762 176.000 -0.131 0.000 0.975 21 Q CA 1.766 57.507 55.803 -0.103 0.000 0.866 21 Q CB -0.523 28.166 28.738 -0.082 0.000 0.915 21 Q HN 0.532 nan 8.270 nan 0.000 0.440 22 C N -0.285 118.871 119.300 -0.240 0.000 3.403 22 C HA 0.369 4.829 4.460 -0.000 0.000 0.317 22 C C 0.484 175.214 174.990 -0.434 0.000 1.346 22 C CA -0.463 58.343 59.018 -0.354 0.000 1.743 22 C CB -0.223 27.199 27.740 -0.530 0.000 2.308 22 C HN 0.442 nan 8.230 nan 0.000 0.675 23 H N 0.430 119.439 119.070 -0.102 0.000 2.865 23 H HA 0.558 5.114 4.556 0.000 0.000 0.372 23 H C -0.278 175.113 175.328 0.104 0.000 1.173 23 H CA 0.164 56.191 56.048 -0.035 0.000 1.147 23 H CB 1.715 31.475 29.762 -0.002 0.000 1.805 23 H HN 0.221 nan 8.280 nan 0.000 0.553 24 T N -1.936 112.763 114.554 0.243 0.000 2.907 24 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 24 T C 0.869 175.638 174.700 0.114 0.000 1.066 24 T CA -0.405 61.810 62.100 0.192 0.000 1.012 24 T CB 1.297 70.213 68.868 0.081 0.000 1.184 24 T HN 0.353 nan 8.240 nan 0.000 0.522 25 V N -3.144 116.792 119.914 0.037 0.000 3.539 25 V HA 0.374 4.494 4.120 -0.000 0.000 0.262 25 V C 0.779 176.861 176.094 -0.020 0.000 1.381 25 V CA -0.134 62.130 62.300 -0.060 0.000 1.060 25 V CB -0.678 31.011 31.823 -0.223 0.000 0.842 25 V HN 1.008 nan 8.190 nan 0.000 0.445 26 E N 2.185 122.357 120.200 -0.048 0.000 2.438 26 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 26 E C 0.335 176.769 176.600 -0.276 0.000 1.103 26 E CA 0.529 56.858 56.400 -0.120 0.000 0.959 26 E CB 0.665 30.329 29.700 -0.059 0.000 0.958 26 E HN 0.603 nan 8.360 nan 0.000 0.447 27 K N 2.041 122.190 120.400 -0.418 0.000 2.338 27 K HA 0.339 4.659 4.320 -0.000 0.000 0.290 27 K C 0.359 176.839 176.600 -0.199 0.000 1.069 27 K CA 0.235 56.213 56.287 -0.514 0.000 0.941 27 K CB 0.011 32.281 32.500 -0.383 0.000 1.023 27 K HN 0.868 nan 8.250 nan 0.000 0.477 28 G N 1.373 110.104 108.800 -0.115 0.000 2.788 28 G HA2 0.215 4.174 3.960 -0.000 0.000 0.249 28 G HA3 0.215 4.174 3.960 -0.000 0.000 0.249 28 G C 0.268 175.166 174.900 -0.004 0.000 1.008 28 G CA -0.166 44.923 45.100 -0.018 0.000 1.220 28 G HN 1.532 nan 8.290 nan 0.000 0.506 29 G N 2.357 111.175 108.800 0.031 0.000 2.415 29 G HA2 0.834 4.794 3.960 -0.000 0.000 0.327 29 G HA3 0.834 4.794 3.960 -0.000 0.000 0.327 29 G C -1.715 173.226 174.900 0.068 0.000 1.182 29 G CA -1.340 43.775 45.100 0.024 0.000 0.924 29 G HN 0.421 nan 8.290 nan 0.000 0.470 30 P HA -0.003 nan 4.420 nan 0.000 0.263 30 P C -0.091 177.259 177.300 0.083 0.000 1.247 30 P CA 0.172 63.325 63.100 0.089 0.000 0.876 30 P CB -0.013 31.724 31.700 0.061 0.000 0.928 31 H N 3.416 122.535 119.070 0.082 0.000 3.034 31 H HA 0.072 4.628 4.556 -0.000 0.000 0.324 31 H C 0.922 176.321 175.328 0.118 0.000 1.015 31 H CA 0.918 57.039 56.048 0.122 0.000 1.429 31 H CB 1.065 30.933 29.762 0.175 0.000 1.429 31 H HN 0.427 nan 8.280 nan 0.000 0.585 32 K N 1.915 122.402 120.400 0.145 0.000 3.430 32 K HA 0.175 4.495 4.320 -0.000 0.000 0.275 32 K C 1.627 178.315 176.600 0.146 0.000 0.982 32 K CA -0.572 55.778 56.287 0.105 0.000 1.580 32 K CB 0.115 32.629 32.500 0.024 0.000 3.291 32 K HN 0.129 nan 8.250 nan 0.000 0.986 33 V N 1.046 120.989 119.914 0.049 0.000 2.548 33 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 33 V C 1.046 177.216 176.094 0.128 0.000 1.055 33 V CA 1.551 63.884 62.300 0.055 0.000 1.065 33 V CB -0.245 31.557 31.823 -0.035 0.000 0.681 33 V HN 0.666 nan 8.190 nan 0.000 0.462 34 G N -0.892 107.890 108.800 -0.031 0.000 2.600 34 G HA2 0.625 4.585 3.960 -0.000 0.000 0.303 34 G HA3 0.625 4.585 3.960 -0.000 0.000 0.303 34 G C -3.164 171.599 174.900 -0.228 0.000 1.253 34 G CA -1.544 43.485 45.100 -0.118 0.000 0.974 34 G HN 0.068 nan 8.290 nan 0.000 0.483 35 P HA 0.067 nan 4.420 nan 0.000 0.272 35 P C -0.271 176.754 177.300 -0.459 0.000 1.240 35 P CA -0.612 62.045 63.100 -0.739 0.000 0.791 35 P CB 0.599 31.904 31.700 -0.658 0.000 0.978 36 N N 1.780 120.048 118.700 -0.719 0.000 2.442 36 N HA 0.042 4.781 4.740 -0.000 0.000 0.265 36 N C 0.062 175.438 175.510 -0.223 0.000 1.138 36 N CA -0.079 52.748 53.050 -0.372 0.000 0.956 36 N CB 0.167 38.464 38.487 -0.316 0.000 1.067 36 N HN 0.331 nan 8.380 nan 0.000 0.474 37 L N 3.052 124.158 121.223 -0.195 0.000 2.688 37 L HA 0.081 4.421 4.340 -0.000 0.000 0.234 37 L C 0.524 177.304 176.870 -0.149 0.000 1.192 37 L CA -0.268 54.431 54.840 -0.235 0.000 0.984 37 L CB -0.795 41.051 42.059 -0.355 0.000 1.232 37 L HN 0.600 nan 8.230 nan 0.000 0.465 38 H N 0.440 119.426 119.070 -0.140 0.000 2.722 38 H HA 0.364 4.919 4.556 -0.000 0.000 0.328 38 H C 1.065 176.348 175.328 -0.075 0.000 1.067 38 H CA 0.275 56.261 56.048 -0.102 0.000 1.447 38 H CB 0.821 30.543 29.762 -0.067 0.000 1.469 38 H HN 0.225 nan 8.280 nan 0.000 0.544 39 G N 4.628 113.072 108.800 -0.593 0.000 2.256 39 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.272 39 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.272 39 G C 0.772 175.550 174.900 -0.202 0.000 1.076 39 G CA 0.537 45.406 45.100 -0.384 0.000 0.882 39 G HN 0.682 nan 8.290 nan 0.000 0.497 40 I N -0.758 119.658 120.570 -0.257 0.000 2.400 40 I HA 0.373 4.543 4.170 -0.000 0.000 0.248 40 I C 1.073 177.018 176.117 -0.287 0.000 1.109 40 I CA -0.205 60.888 61.300 -0.345 0.000 1.425 40 I CB -0.085 37.524 38.000 -0.651 0.000 1.094 40 I HN 0.156 nan 8.210 nan 0.000 0.425 41 F N 1.810 121.719 119.950 -0.069 0.000 2.502 41 F HA 0.462 4.989 4.527 0.000 0.000 0.371 41 F C 1.506 177.288 175.800 -0.030 0.000 1.083 41 F CA 0.590 58.578 58.000 -0.020 0.000 1.174 41 F CB 0.259 39.221 39.000 -0.063 0.000 1.096 41 F HN 0.241 nan 8.300 nan 0.000 0.545 42 G N 2.485 111.378 108.800 0.154 0.000 2.231 42 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 42 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 42 G C 0.266 175.148 174.900 -0.030 0.000 0.996 42 G CA -0.115 45.013 45.100 0.048 0.000 0.645 42 G HN 0.764 nan 8.290 nan 0.000 0.498 43 R N -0.206 120.294 120.500 0.001 0.000 2.810 43 R HA 0.776 5.116 4.340 -0.000 0.000 0.245 43 R C -0.101 176.210 176.300 0.018 0.000 1.168 43 R CA -0.792 55.275 56.100 -0.055 0.000 1.096 43 R CB 0.760 31.052 30.300 -0.013 0.000 1.259 43 R HN 0.152 nan 8.270 nan 0.000 0.518 44 H N -0.424 118.626 119.070 -0.033 0.000 2.497 44 H HA 0.408 4.964 4.556 -0.000 0.000 0.348 44 H C -0.043 175.232 175.328 -0.089 0.000 1.335 44 H CA 0.039 56.008 56.048 -0.132 0.000 1.395 44 H CB 1.136 30.814 29.762 -0.141 0.000 1.658 44 H HN 0.840 nan 8.280 nan 0.000 0.613 45 S N -1.106 114.544 115.700 -0.083 0.000 2.616 45 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 45 S C 1.284 175.742 174.600 -0.237 0.000 1.234 45 S CA -0.154 58.017 58.200 -0.049 0.000 1.028 45 S CB 0.245 63.366 63.200 -0.132 0.000 0.988 45 S HN 0.857 nan 8.310 nan 0.000 0.522 46 G N 0.264 108.738 108.800 -0.543 0.000 2.189 46 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 46 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 46 G C 0.226 174.582 174.900 -0.907 0.000 0.975 46 G CA 0.645 45.132 45.100 -1.021 0.000 0.644 46 G HN 0.831 nan 8.290 nan 0.000 0.537 47 Q N 1.137 120.648 119.800 -0.482 0.000 2.452 47 Q HA 0.675 5.015 4.340 -0.000 0.000 0.230 47 Q C 1.242 177.253 176.000 0.019 0.000 1.180 47 Q CA 0.357 56.068 55.803 -0.153 0.000 0.914 47 Q CB 0.472 29.201 28.738 -0.015 0.000 1.408 47 Q HN 0.772 nan 8.270 nan 0.000 0.520 48 A N 3.106 126.000 122.820 0.124 0.000 2.116 48 A HA 0.013 4.333 4.320 -0.000 0.000 0.330 48 A C 0.672 178.394 177.584 0.230 0.000 1.457 48 A CA 1.011 53.262 52.037 0.357 0.000 0.991 48 A CB 0.054 19.234 19.000 0.300 0.000 1.198 48 A HN 0.841 nan 8.150 nan 0.000 0.544 49 E N -3.807 116.502 120.200 0.181 0.000 4.037 49 E HA 0.204 4.554 4.350 -0.000 0.000 0.328 49 E C -0.117 176.518 176.600 0.058 0.000 0.587 49 E CA 1.202 57.674 56.400 0.119 0.000 1.499 49 E CB -1.297 28.493 29.700 0.151 0.000 2.189 49 E HN 2.527 nan 8.360 nan 0.000 0.342 50 G N 0.735 109.570 108.800 0.059 0.000 3.373 50 G HA2 0.168 4.128 3.960 -0.000 0.000 0.685 50 G HA3 0.168 4.128 3.960 -0.000 0.000 0.685 50 G C -1.135 173.691 174.900 -0.122 0.000 1.166 50 G CA -0.240 44.830 45.100 -0.051 0.000 1.063 50 G HN 0.699 nan 8.290 nan 0.000 0.481 51 Y N 0.522 120.762 120.300 -0.101 0.000 2.705 51 Y HA 0.478 5.028 4.550 -0.001 0.000 0.367 51 Y C -0.565 175.339 175.900 0.006 0.000 1.211 51 Y CA -0.137 57.903 58.100 -0.102 0.000 1.375 51 Y CB 0.729 39.114 38.460 -0.125 0.000 1.404 51 Y HN 1.262 nan 8.280 nan 0.000 0.514 52 S N 5.327 120.662 115.700 -0.609 0.000 2.592 52 S HA 0.503 4.973 4.470 -0.000 0.000 0.305 52 S C -1.268 173.246 174.600 -0.144 0.000 1.118 52 S CA -0.194 57.844 58.200 -0.270 0.000 1.075 52 S CB -0.528 62.500 63.200 -0.287 0.000 1.107 52 S HN 0.452 nan 8.310 nan 0.000 0.503 53 Y N 2.046 122.449 120.300 0.172 0.000 2.354 53 Y HA 0.349 4.899 4.550 -0.000 0.000 0.322 53 Y C 1.436 177.417 175.900 0.134 0.000 1.253 53 Y CA -0.513 57.747 58.100 0.265 0.000 1.272 53 Y CB 0.836 39.455 38.460 0.265 0.000 1.255 53 Y HN 0.483 nan 8.280 nan 0.000 0.500 54 T N 0.015 114.758 114.554 0.314 0.000 2.918 54 T HA 0.007 4.357 4.350 -0.000 0.000 0.302 54 T C 0.788 175.585 174.700 0.160 0.000 1.045 54 T CA -0.672 61.539 62.100 0.185 0.000 1.114 54 T CB 0.468 69.430 68.868 0.157 0.000 0.965 54 T HN 0.640 nan 8.240 nan 0.000 0.540 55 D N 2.751 123.210 120.400 0.098 0.000 2.265 55 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 55 D C 2.102 178.425 176.300 0.038 0.000 0.977 55 D CA 1.434 55.469 54.000 0.058 0.000 0.871 55 D CB -0.460 40.362 40.800 0.036 0.000 0.925 55 D HN 0.707 nan 8.370 nan 0.000 0.485 56 A N 0.712 123.565 122.820 0.056 0.000 1.873 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 56 A C 2.104 179.707 177.584 0.031 0.000 1.186 56 A CA 1.583 53.642 52.037 0.038 0.000 0.616 56 A CB -0.763 18.274 19.000 0.062 0.000 0.823 56 A HN 0.188 nan 8.150 nan 0.000 0.442 57 N N -0.285 118.470 118.700 0.092 0.000 2.223 57 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 57 N C 1.518 177.002 175.510 -0.043 0.000 1.016 57 N CA 1.480 54.583 53.050 0.089 0.000 0.863 57 N CB -0.263 38.378 38.487 0.256 0.000 0.983 57 N HN 0.569 nan 8.380 nan 0.000 0.429 58 I N 0.069 120.608 120.570 -0.052 0.000 2.233 58 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 58 I C 1.648 177.690 176.117 -0.126 0.000 1.093 58 I CA 1.004 62.234 61.300 -0.116 0.000 1.380 58 I CB -0.196 37.764 38.000 -0.066 0.000 1.067 58 I HN 0.068 nan 8.210 nan 0.000 0.413 59 K N 0.868 121.211 120.400 -0.094 0.000 2.486 59 K HA -0.126 4.194 4.320 -0.000 0.000 0.194 59 K C 1.942 178.452 176.600 -0.150 0.000 1.033 59 K CA 0.514 56.736 56.287 -0.108 0.000 1.004 59 K CB 0.064 32.521 32.500 -0.071 0.000 0.798 59 K HN 0.098 nan 8.250 nan 0.000 0.495 60 K N 2.026 122.318 120.400 -0.180 0.000 2.116 60 K HA -0.108 4.211 4.320 -0.000 0.000 0.203 60 K C 0.354 176.765 176.600 -0.315 0.000 1.052 60 K CA 0.626 56.763 56.287 -0.249 0.000 0.952 60 K CB -0.094 32.232 32.500 -0.290 0.000 0.729 60 K HN 0.138 nan 8.250 nan 0.000 0.446 61 N N 0.944 119.443 118.700 -0.334 0.000 2.726 61 N HA -0.161 4.579 4.740 -0.000 0.000 0.287 61 N C -0.903 174.280 175.510 -0.544 0.000 1.052 61 N CA 0.880 53.659 53.050 -0.451 0.000 0.805 61 N CB -1.153 37.072 38.487 -0.437 0.000 0.944 61 N HN 0.101 nan 8.380 nan 0.000 0.574 62 V N -0.096 119.478 119.914 -0.565 0.000 2.667 62 V HA 0.646 4.766 4.120 -0.000 0.000 0.308 62 V C 0.638 176.443 176.094 -0.481 0.000 1.048 62 V CA -1.398 60.591 62.300 -0.519 0.000 0.928 62 V CB 1.829 33.301 31.823 -0.585 0.000 1.004 62 V HN 0.337 nan 8.190 nan 0.000 0.444 63 L N 4.013 125.118 121.223 -0.197 0.000 2.319 63 L HA 0.444 4.783 4.340 -0.000 0.000 0.280 63 L C -0.459 176.332 176.870 -0.131 0.000 1.099 63 L CA 0.033 54.846 54.840 -0.045 0.000 0.828 63 L CB 0.425 42.506 42.059 0.037 0.000 1.150 63 L HN 0.813 nan 8.230 nan 0.000 0.442 64 W N 5.372 126.668 121.300 -0.007 0.000 2.581 64 W HA 0.208 4.868 4.660 -0.001 0.000 0.359 64 W C -0.110 176.462 176.519 0.089 0.000 1.167 64 W CA -0.751 56.560 57.345 -0.056 0.000 1.517 64 W CB 0.027 29.335 29.460 -0.253 0.000 1.519 64 W HN 0.564 nan 8.180 nan 0.000 0.431 65 D N -0.377 120.231 120.400 0.347 0.000 2.299 65 D HA 0.227 4.867 4.640 -0.000 0.000 0.243 65 D C 0.663 177.113 176.300 0.249 0.000 0.982 65 D CA -0.750 53.417 54.000 0.278 0.000 0.924 65 D CB 1.148 41.995 40.800 0.078 0.000 1.238 65 D HN 0.340 nan 8.370 nan 0.000 0.484 66 E N 0.022 120.204 120.200 -0.030 0.000 2.236 66 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 66 E C 1.146 177.478 176.600 -0.447 0.000 1.028 66 E CA 1.566 57.684 56.400 -0.469 0.000 0.827 66 E CB -0.163 28.766 29.700 -1.284 0.000 0.735 66 E HN 0.408 nan 8.360 nan 0.000 0.470 67 N N 0.692 119.236 118.700 -0.259 0.000 2.220 67 N HA -0.088 4.651 4.740 -0.000 0.000 0.182 67 N C 1.518 177.027 175.510 -0.001 0.000 1.023 67 N CA 1.358 54.346 53.050 -0.103 0.000 0.856 67 N CB -0.319 38.132 38.487 -0.060 0.000 0.997 67 N HN 0.303 nan 8.380 nan 0.000 0.429 68 N N 0.949 119.673 118.700 0.040 0.000 2.459 68 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 68 N C 1.559 177.156 175.510 0.145 0.000 1.046 68 N CA 0.555 53.618 53.050 0.022 0.000 0.904 68 N CB -0.384 38.139 38.487 0.060 0.000 0.964 68 N HN 0.120 nan 8.380 nan 0.000 0.444 69 M N 0.131 119.920 119.600 0.315 0.000 2.200 69 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 69 M C 2.077 178.526 176.300 0.248 0.000 1.066 69 M CA 1.028 56.552 55.300 0.374 0.000 1.127 69 M CB -0.540 32.246 32.600 0.309 0.000 1.379 69 M HN 0.183 nan 8.290 nan 0.000 0.420 70 S N -0.287 115.513 115.700 0.166 0.000 2.383 70 S HA -0.169 4.300 4.470 -0.000 0.000 0.227 70 S C 1.989 176.645 174.600 0.094 0.000 1.026 70 S CA 1.637 59.932 58.200 0.158 0.000 0.981 70 S CB -0.453 62.861 63.200 0.189 0.000 0.818 70 S HN 0.707 nan 8.310 nan 0.000 0.472 71 E N -1.128 119.071 120.200 -0.001 0.000 2.150 71 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 71 E C 1.780 178.313 176.600 -0.112 0.000 0.985 71 E CA 0.985 57.315 56.400 -0.117 0.000 0.814 71 E CB -0.246 29.266 29.700 -0.314 0.000 0.752 71 E HN 0.752 nan 8.360 nan 0.000 0.466 72 Y N 0.995 121.175 120.300 -0.200 0.000 2.153 72 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 72 Y C 1.791 177.772 175.900 0.135 0.000 1.127 72 Y CA 1.367 59.499 58.100 0.054 0.000 1.131 72 Y CB -0.251 38.391 38.460 0.304 0.000 0.995 72 Y HN -0.020 nan 8.280 nan 0.000 0.505 73 L N -0.289 120.969 121.223 0.057 0.000 2.549 73 L HA -0.139 4.201 4.340 -0.000 0.000 0.229 73 L C 1.900 178.839 176.870 0.115 0.000 1.158 73 L CA 1.150 56.001 54.840 0.018 0.000 0.842 73 L CB -0.641 41.472 42.059 0.091 0.000 0.952 73 L HN 0.269 nan 8.230 nan 0.000 0.452 74 T N -1.078 113.521 114.554 0.074 0.000 2.894 74 T HA -0.018 4.332 4.350 -0.000 0.000 0.258 74 T C 0.931 175.657 174.700 0.044 0.000 1.043 74 T CA 0.865 63.004 62.100 0.066 0.000 1.141 74 T CB 0.033 68.933 68.868 0.053 0.000 0.873 74 T HN 0.124 nan 8.240 nan 0.000 0.449 75 N N 0.132 118.857 118.700 0.042 0.000 2.969 75 N HA 0.207 4.947 4.740 -0.000 0.000 0.230 75 N C -2.772 172.770 175.510 0.053 0.000 1.397 75 N CA -1.152 51.923 53.050 0.042 0.000 0.762 75 N CB 1.760 40.283 38.487 0.059 0.000 1.495 75 N HN -0.119 nan 8.380 nan 0.000 0.583 76 P HA -0.077 nan 4.420 nan 0.000 0.216 76 P C 0.801 178.189 177.300 0.147 0.000 1.150 76 P CA 1.336 64.352 63.100 -0.141 0.000 0.843 76 P CB 0.507 32.058 31.700 -0.248 0.000 0.787 77 K N -0.945 119.527 120.400 0.120 0.000 2.418 77 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 77 K C 1.964 178.645 176.600 0.136 0.000 1.035 77 K CA 0.484 56.850 56.287 0.132 0.000 1.003 77 K CB 0.034 32.588 32.500 0.090 0.000 0.793 77 K HN 0.037 nan 8.250 nan 0.000 0.494 78 K N -0.406 120.088 120.400 0.158 0.000 2.242 78 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 78 K C 1.612 178.351 176.600 0.231 0.000 1.050 78 K CA 0.579 56.961 56.287 0.157 0.000 0.981 78 K CB 0.125 32.707 32.500 0.137 0.000 0.795 78 K HN 0.022 nan 8.250 nan 0.000 0.477 79 Y N 0.668 121.062 120.300 0.157 0.000 2.206 79 Y HA 0.069 4.618 4.550 -0.001 0.000 0.292 79 Y C 0.378 176.395 175.900 0.195 0.000 1.123 79 Y CA 0.517 58.738 58.100 0.201 0.000 1.142 79 Y CB 0.415 39.075 38.460 0.332 0.000 1.006 79 Y HN -0.022 nan 8.280 nan 0.000 0.518 80 I N 2.585 123.290 120.570 0.225 0.000 2.595 80 I HA 0.426 4.596 4.170 -0.000 0.000 0.275 80 I C -3.005 173.191 176.117 0.133 0.000 1.092 80 I CA -3.708 57.651 61.300 0.097 0.000 1.145 80 I CB 0.560 38.647 38.000 0.146 0.000 1.276 80 I HN -0.142 nan 8.210 nan 0.000 0.497 81 P HA 0.386 nan 4.420 nan 0.000 0.267 81 P C 0.696 178.038 177.300 0.070 0.000 1.205 81 P CA 0.577 63.721 63.100 0.073 0.000 0.765 81 P CB 0.666 32.393 31.700 0.046 0.000 0.828 82 G N 1.163 110.011 108.800 0.079 0.000 2.176 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 82 G C 0.471 175.433 174.900 0.104 0.000 0.986 82 G CA 0.113 45.259 45.100 0.076 0.000 0.643 82 G HN 0.752 nan 8.290 nan 0.000 0.522 83 T N 0.121 114.758 114.554 0.137 0.000 2.898 83 T HA 0.477 4.827 4.350 -0.000 0.000 0.301 83 T C 1.450 176.243 174.700 0.155 0.000 1.049 83 T CA 0.859 63.068 62.100 0.181 0.000 1.095 83 T CB 0.557 69.582 68.868 0.261 0.000 0.976 83 T HN 0.520 nan 8.240 nan 0.000 0.539 84 K N 3.000 123.499 120.400 0.165 0.000 2.437 84 K HA 0.304 4.624 4.320 -0.000 0.000 0.205 84 K C 0.428 177.105 176.600 0.129 0.000 1.026 84 K CA -0.072 56.292 56.287 0.129 0.000 1.153 84 K CB -0.189 32.378 32.500 0.111 0.000 0.863 84 K HN 0.507 nan 8.250 nan 0.000 0.502 85 M N 2.130 121.826 119.600 0.159 0.000 2.264 85 M HA 0.274 4.754 4.480 -0.000 0.000 0.340 85 M C -0.646 175.731 176.300 0.128 0.000 1.420 85 M CA -0.219 55.167 55.300 0.143 0.000 1.254 85 M CB 0.477 33.190 32.600 0.188 0.000 1.575 85 M HN 0.299 nan 8.290 nan 0.000 0.452 86 A N 6.526 129.409 122.820 0.104 0.000 2.807 86 A HA 0.430 4.750 4.320 -0.000 0.000 0.307 86 A C -1.144 176.536 177.584 0.159 0.000 1.532 86 A CA -0.261 51.834 52.037 0.096 0.000 1.215 86 A CB -0.616 18.417 19.000 0.055 0.000 1.127 86 A HN 0.866 nan 8.150 nan 0.000 0.543 87 F N 1.212 121.136 119.950 -0.043 0.000 2.581 87 F HA 0.541 5.068 4.527 0.000 0.000 0.311 87 F C 1.003 176.769 175.800 -0.058 0.000 1.113 87 F CA -0.183 57.780 58.000 -0.062 0.000 0.935 87 F CB 1.730 40.678 39.000 -0.086 0.000 1.232 87 F HN 0.420 nan 8.300 nan 0.000 0.445 88 G N 2.327 110.750 108.800 -0.629 0.000 2.394 88 G HA2 0.376 4.336 3.960 -0.000 0.000 0.215 88 G HA3 0.376 4.336 3.960 -0.000 0.000 0.215 88 G C 0.492 175.146 174.900 -0.409 0.000 1.165 88 G CA 0.498 45.335 45.100 -0.438 0.000 0.784 88 G HN 1.565 nan 8.290 nan 0.000 0.535 89 G N -1.369 106.992 108.800 -0.732 0.000 2.535 89 G HA2 0.188 4.148 3.960 -0.000 0.000 0.662 89 G HA3 0.188 4.148 3.960 -0.000 0.000 0.662 89 G C -1.097 173.714 174.900 -0.149 0.000 1.417 89 G CA -0.964 43.997 45.100 -0.230 0.000 0.866 89 G HN 0.469 nan 8.290 nan 0.000 0.647 90 L N 2.393 123.683 121.223 0.111 0.000 2.282 90 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 90 L C 1.458 178.363 176.870 0.059 0.000 1.075 90 L CA -0.598 54.306 54.840 0.108 0.000 0.839 90 L CB 1.147 43.324 42.059 0.197 0.000 1.219 90 L HN 0.473 nan 8.230 nan 0.000 0.434 91 K N 1.524 121.933 120.400 0.015 0.000 2.459 91 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 91 K C 0.088 176.701 176.600 0.023 0.000 1.030 91 K CA 0.314 56.609 56.287 0.012 0.000 1.026 91 K CB -0.009 32.485 32.500 -0.011 0.000 0.809 91 K HN 0.340 nan 8.250 nan 0.000 0.504 92 K N 0.893 121.312 120.400 0.031 0.000 2.274 92 K HA 0.145 4.465 4.320 -0.000 0.000 0.262 92 K C 0.714 177.340 176.600 0.043 0.000 0.961 92 K CA -0.215 56.090 56.287 0.030 0.000 0.833 92 K CB 2.029 34.542 32.500 0.022 0.000 1.102 92 K HN -0.088 nan 8.250 nan 0.000 0.436 93 E N 2.677 122.899 120.200 0.038 0.000 2.118 93 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 93 E C 0.861 177.480 176.600 0.032 0.000 0.992 93 E CA 1.431 57.856 56.400 0.043 0.000 0.804 93 E CB 0.342 30.060 29.700 0.030 0.000 0.741 93 E HN 0.362 nan 8.360 nan 0.000 0.458 94 K N 0.545 120.956 120.400 0.019 0.000 2.057 94 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 94 K C 1.692 178.309 176.600 0.028 0.000 1.050 94 K CA 1.202 57.494 56.287 0.008 0.000 0.935 94 K CB -0.180 32.322 32.500 0.003 0.000 0.715 94 K HN 0.184 nan 8.250 nan 0.000 0.439 95 D N 0.580 121.006 120.400 0.045 0.000 2.144 95 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 95 D C 2.045 178.406 176.300 0.101 0.000 0.984 95 D CA 0.956 54.996 54.000 0.068 0.000 0.834 95 D CB -0.044 40.798 40.800 0.069 0.000 0.955 95 D HN 0.188 nan 8.370 nan 0.000 0.465 96 R N 0.338 120.903 120.500 0.109 0.000 2.073 96 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 96 R C 1.970 178.375 176.300 0.174 0.000 1.120 96 R CA 0.758 56.951 56.100 0.154 0.000 0.967 96 R CB -0.287 30.108 30.300 0.158 0.000 0.862 96 R HN 0.309 nan 8.270 nan 0.000 0.436 97 N N 0.446 119.204 118.700 0.095 0.000 2.216 97 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 97 N C 1.100 176.630 175.510 0.033 0.000 1.017 97 N CA 0.751 53.803 53.050 0.004 0.000 0.861 97 N CB 0.017 38.403 38.487 -0.168 0.000 0.986 97 N HN 0.166 nan 8.380 nan 0.000 0.428 98 D N 1.268 121.697 120.400 0.049 0.000 2.144 98 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 98 D C 1.981 178.363 176.300 0.137 0.000 0.984 98 D CA 0.495 54.534 54.000 0.066 0.000 0.834 98 D CB -0.061 40.768 40.800 0.049 0.000 0.955 98 D HN 0.180 nan 8.370 nan 0.000 0.465 99 L N 0.867 122.194 121.223 0.173 0.000 2.068 99 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 99 L C 2.289 179.341 176.870 0.305 0.000 1.076 99 L CA 0.998 55.992 54.840 0.256 0.000 0.753 99 L CB -0.541 41.663 42.059 0.240 0.000 0.910 99 L HN -0.040 nan 8.230 nan 0.000 0.439 100 I N -0.284 120.459 120.570 0.288 0.000 2.361 100 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 100 I C 2.366 178.610 176.117 0.211 0.000 1.133 100 I CA 1.270 62.762 61.300 0.321 0.000 1.413 100 I CB -0.381 37.880 38.000 0.436 0.000 1.073 100 I HN 0.231 nan 8.210 nan 0.000 0.424 101 T N -0.330 114.336 114.554 0.187 0.000 2.867 101 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 101 T C 1.724 176.473 174.700 0.081 0.000 1.057 101 T CA 1.354 63.513 62.100 0.098 0.000 1.136 101 T CB -0.249 68.648 68.868 0.049 0.000 0.874 101 T HN 0.464 nan 8.240 nan 0.000 0.466 102 Y N 0.937 121.256 120.300 0.032 0.000 2.220 102 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 102 Y C 2.040 177.927 175.900 -0.022 0.000 1.129 102 Y CA 0.905 59.004 58.100 -0.001 0.000 1.161 102 Y CB -0.316 38.148 38.460 0.008 0.000 0.997 102 Y HN 0.055 nan 8.280 nan 0.000 0.522 103 L N 0.639 121.786 121.223 -0.126 0.000 2.083 103 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 103 L C 2.375 179.224 176.870 -0.035 0.000 1.083 103 L CA 1.772 56.525 54.840 -0.145 0.000 0.752 103 L CB -0.554 41.627 42.059 0.203 0.000 0.899 103 L HN 0.320 nan 8.230 nan 0.000 0.433 104 K N -0.168 120.192 120.400 -0.066 0.000 2.097 104 K HA -0.218 4.101 4.320 -0.000 0.000 0.206 104 K C 2.091 178.600 176.600 -0.152 0.000 1.049 104 K CA 1.230 57.387 56.287 -0.216 0.000 0.933 104 K CB 0.077 32.349 32.500 -0.380 0.000 0.717 104 K HN 0.201 nan 8.250 nan 0.000 0.442 105 K N -0.030 120.262 120.400 -0.181 0.000 2.116 105 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 105 K C 1.873 178.342 176.600 -0.218 0.000 1.052 105 K CA 0.919 57.105 56.287 -0.167 0.000 0.952 105 K CB 0.108 32.528 32.500 -0.135 0.000 0.729 105 K HN 0.069 nan 8.250 nan 0.000 0.446 106 A N -0.167 122.408 122.820 -0.409 0.000 2.021 106 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 106 A C 1.448 178.911 177.584 -0.202 0.000 1.163 106 A CA 1.066 52.847 52.037 -0.427 0.000 0.676 106 A CB 0.130 18.576 19.000 -0.923 0.000 0.818 106 A HN 0.138 nan 8.150 nan 0.000 0.453 107 S N 1.067 116.667 115.700 -0.167 0.000 2.573 107 S HA 0.117 4.587 4.470 -0.000 0.000 0.244 107 S C 0.475 174.962 174.600 -0.188 0.000 0.984 107 S CA -0.334 57.804 58.200 -0.105 0.000 1.001 107 S CB -0.231 62.896 63.200 -0.123 0.000 0.788 107 S HN 0.736 nan 8.310 nan 0.000 0.456 108 E N 0.000 120.144 120.200 -0.093 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 108 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440