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 2q5b_1_C DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.438 176.600 -0.270 0.000 1.382 1 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 1 E CB 0.000 29.509 29.700 -0.318 0.000 0.812 2 T N 3.318 117.650 114.554 -0.371 0.000 2.779 2 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 2 T C -0.967 173.465 174.700 -0.447 0.000 0.987 2 T CA -0.316 61.617 62.100 -0.279 0.000 0.966 2 T CB 0.072 68.840 68.868 -0.167 0.000 0.933 2 T HN 0.195 nan 8.240 nan 0.000 0.442 3 F N 1.880 121.754 119.950 -0.127 0.000 2.411 3 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 3 F C 1.096 176.779 175.800 -0.195 0.000 1.123 3 F CA -0.814 57.100 58.000 -0.143 0.000 1.044 3 F CB 1.349 40.255 39.000 -0.156 0.000 1.135 3 F HN 0.338 nan 8.300 nan 0.000 0.461 4 T N 3.794 118.342 114.554 -0.011 0.000 2.771 4 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 4 T C -0.313 174.354 174.700 -0.054 0.000 0.954 4 T CA -0.461 61.604 62.100 -0.059 0.000 1.045 4 T CB 0.960 69.809 68.868 -0.032 0.000 0.917 4 T HN 0.229 nan 8.240 nan 0.000 0.484 5 V N 5.234 125.063 119.914 -0.140 0.000 2.357 5 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 5 V C 0.321 176.488 176.094 0.121 0.000 1.018 5 V CA -0.965 61.305 62.300 -0.050 0.000 0.841 5 V CB 1.242 32.918 31.823 -0.245 0.000 0.991 5 V HN 0.748 nan 8.190 nan 0.000 0.437 6 K N 5.257 125.739 120.400 0.137 0.000 2.322 6 K HA 0.444 4.764 4.320 -0.000 0.000 0.283 6 K C -0.264 176.430 176.600 0.158 0.000 1.042 6 K CA -0.010 56.354 56.287 0.129 0.000 0.958 6 K CB 0.715 33.255 32.500 0.067 0.000 0.984 6 K HN 0.602 nan 8.250 nan 0.000 0.473 7 M N 2.729 122.386 119.600 0.094 0.000 2.151 7 M HA 0.213 4.693 4.480 -0.000 0.000 0.349 7 M C 0.194 176.238 176.300 -0.427 0.000 1.284 7 M CA -0.136 55.028 55.300 -0.225 0.000 1.173 7 M CB 0.864 33.375 32.600 -0.147 0.000 1.469 7 M HN 0.882 nan 8.290 nan 0.000 0.439 8 G N 2.342 110.856 108.800 -0.476 0.000 3.322 8 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 8 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 8 G C -0.548 174.296 174.900 -0.093 0.000 1.015 8 G CA -0.540 44.425 45.100 -0.225 0.000 0.826 8 G HN 1.028 nan 8.290 nan 0.000 0.538 9 A N 2.050 124.824 122.820 -0.075 0.000 2.386 9 A HA 0.612 4.932 4.320 -0.000 0.000 0.248 9 A C 1.388 178.964 177.584 -0.014 0.000 1.082 9 A CA 0.709 52.728 52.037 -0.030 0.000 0.789 9 A CB 0.324 19.307 19.000 -0.028 0.000 1.025 9 A HN 0.743 nan 8.150 nan 0.000 0.490 10 D N 0.952 121.351 120.400 -0.001 0.000 2.149 10 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 10 D C 2.212 178.512 176.300 0.001 0.000 0.990 10 D CA 2.100 56.103 54.000 0.005 0.000 0.839 10 D CB -0.213 40.592 40.800 0.009 0.000 0.948 10 D HN 0.665 nan 8.370 nan 0.000 0.460 11 S N -0.826 114.872 115.700 -0.004 0.000 2.547 11 S HA 0.115 4.585 4.470 -0.000 0.000 0.235 11 S C 1.694 176.287 174.600 -0.012 0.000 0.980 11 S CA 0.828 59.025 58.200 -0.006 0.000 0.941 11 S CB 0.018 63.214 63.200 -0.007 0.000 0.763 11 S HN 0.350 nan 8.310 nan 0.000 0.532 12 G N 0.520 109.310 108.800 -0.017 0.000 2.130 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G C -0.211 174.663 174.900 -0.044 0.000 0.999 12 G CA 0.028 45.114 45.100 -0.024 0.000 0.686 12 G HN 0.519 nan 8.290 nan 0.000 0.515 13 L N 0.102 121.294 121.223 -0.051 0.000 2.334 13 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 13 L C 1.185 177.986 176.870 -0.115 0.000 1.075 13 L CA -0.950 53.848 54.840 -0.069 0.000 0.804 13 L CB 1.294 43.324 42.059 -0.048 0.000 1.174 13 L HN 0.031 nan 8.230 nan 0.000 0.438 14 L N 4.032 125.165 121.223 -0.149 0.000 2.391 14 L HA 0.226 4.566 4.340 -0.000 0.000 0.249 14 L C -0.206 176.545 176.870 -0.199 0.000 1.308 14 L CA 0.215 54.912 54.840 -0.238 0.000 1.209 14 L CB -0.547 41.324 42.059 -0.313 0.000 1.401 14 L HN 0.637 nan 8.230 nan 0.000 0.416 15 Q N 0.729 120.395 119.800 -0.223 0.000 2.389 15 Q HA 0.472 4.812 4.340 -0.000 0.000 0.277 15 Q C -1.164 174.690 176.000 -0.245 0.000 1.082 15 Q CA -0.855 54.850 55.803 -0.164 0.000 0.810 15 Q CB 2.756 31.463 28.738 -0.051 0.000 1.374 15 Q HN 0.128 nan 8.270 nan 0.000 0.422 16 F N 1.389 121.344 119.950 0.009 0.000 2.443 16 F HA 0.197 4.723 4.527 -0.001 0.000 0.353 16 F C 0.581 176.416 175.800 0.058 0.000 1.101 16 F CA 0.108 58.157 58.000 0.082 0.000 1.226 16 F CB 0.733 39.868 39.000 0.225 0.000 1.140 16 F HN 0.375 nan 8.300 nan 0.000 0.557 17 E N 5.786 126.124 120.200 0.229 0.000 2.279 17 E HA 0.296 4.646 4.350 -0.000 0.000 0.252 17 E C -2.823 173.843 176.600 0.110 0.000 0.894 17 E CA -2.373 54.102 56.400 0.125 0.000 0.785 17 E CB 1.719 31.457 29.700 0.064 0.000 1.237 17 E HN 0.183 nan 8.360 nan 0.000 0.418 18 P HA 0.127 nan 4.420 nan 0.000 0.279 18 P C 0.141 177.512 177.300 0.119 0.000 1.239 18 P CA -0.013 63.135 63.100 0.080 0.000 0.789 18 P CB 1.727 33.451 31.700 0.040 0.000 0.933 19 A N 3.758 126.642 122.820 0.107 0.000 1.930 19 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 19 A C 0.849 178.456 177.584 0.038 0.000 1.175 19 A CA 1.164 53.266 52.037 0.108 0.000 0.627 19 A CB -0.568 18.475 19.000 0.071 0.000 0.815 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 N N -0.157 118.550 118.700 0.011 0.000 2.372 20 N HA 0.467 5.207 4.740 -0.000 0.000 0.285 20 N C -1.034 174.436 175.510 -0.067 0.000 1.008 20 N CA -0.054 52.982 53.050 -0.023 0.000 0.880 20 N CB 2.185 40.653 38.487 -0.031 0.000 1.239 20 N HN 0.258 nan 8.380 nan 0.000 0.484 21 V N -0.702 119.140 119.914 -0.121 0.000 2.735 21 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 21 V C -0.193 175.702 176.094 -0.331 0.000 1.061 21 V CA -0.532 61.601 62.300 -0.279 0.000 0.913 21 V CB 1.857 33.445 31.823 -0.392 0.000 1.005 21 V HN 0.484 nan 8.190 nan 0.000 0.428 22 T N 4.699 119.011 114.554 -0.404 0.000 2.791 22 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 22 T C -0.183 174.216 174.700 -0.501 0.000 0.999 22 T CA -0.281 61.601 62.100 -0.362 0.000 0.952 22 T CB 1.102 69.827 68.868 -0.239 0.000 0.938 22 T HN 1.375 nan 8.240 nan 0.000 0.444 23 V N 1.471 121.100 119.914 -0.474 0.000 2.815 23 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 23 V C -0.639 175.289 176.094 -0.278 0.000 1.064 23 V CA -1.026 61.041 62.300 -0.388 0.000 0.952 23 V CB 1.356 32.959 31.823 -0.367 0.000 1.020 23 V HN 0.849 nan 8.190 nan 0.000 0.439 24 H N 2.794 121.862 119.070 -0.004 0.000 2.511 24 H HA 0.497 5.053 4.556 0.000 0.000 0.346 24 H C -2.471 172.871 175.328 0.024 0.000 1.128 24 H CA -1.217 54.842 56.048 0.018 0.000 1.342 24 H CB 1.515 31.306 29.762 0.049 0.000 1.470 24 H HN 0.563 nan 8.280 nan 0.000 0.546 25 P HA -0.039 nan 4.420 nan 0.000 0.262 25 P C 0.755 178.121 177.300 0.110 0.000 1.182 25 P CA 1.496 64.667 63.100 0.118 0.000 0.761 25 P CB 0.539 32.310 31.700 0.118 0.000 0.795 26 G N 1.906 110.753 108.800 0.078 0.000 2.234 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 26 G C 0.023 174.948 174.900 0.042 0.000 0.997 26 G CA -0.309 44.819 45.100 0.047 0.000 0.623 26 G HN 0.492 nan 8.290 nan 0.000 0.514 27 D N 1.095 121.551 120.400 0.094 0.000 2.344 27 D HA 0.563 5.203 4.640 -0.000 0.000 0.244 27 D C 0.425 176.785 176.300 0.100 0.000 1.134 27 D CA 0.674 54.751 54.000 0.128 0.000 0.930 27 D CB 1.047 42.014 40.800 0.280 0.000 1.175 27 D HN 0.095 nan 8.370 nan 0.000 0.437 28 T N 0.440 115.040 114.554 0.076 0.000 2.823 28 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 28 T C -0.303 174.425 174.700 0.046 0.000 0.998 28 T CA -0.641 61.462 62.100 0.005 0.000 0.994 28 T CB 1.436 70.261 68.868 -0.072 0.000 0.960 28 T HN -0.043 nan 8.240 nan 0.000 0.448 29 V N 3.712 123.601 119.914 -0.043 0.000 2.370 29 V HA 0.496 4.616 4.120 -0.000 0.000 0.283 29 V C 0.061 175.905 176.094 -0.417 0.000 1.023 29 V CA -0.734 61.408 62.300 -0.263 0.000 0.857 29 V CB 1.468 33.025 31.823 -0.443 0.000 0.985 29 V HN 0.720 nan 8.190 nan 0.000 0.443 30 K N 5.471 125.647 120.400 -0.374 0.000 2.425 30 K HA 0.325 4.645 4.320 -0.000 0.000 0.259 30 K C -1.075 175.400 176.600 -0.209 0.000 0.978 30 K CA -0.559 55.604 56.287 -0.207 0.000 0.883 30 K CB 0.976 33.419 32.500 -0.096 0.000 1.110 30 K HN 0.630 nan 8.250 nan 0.000 0.436 31 W N 4.209 125.528 121.300 0.032 0.000 2.315 31 W HA 0.316 4.977 4.660 0.002 0.000 0.316 31 W C -0.418 176.147 176.519 0.077 0.000 1.211 31 W CA -0.753 56.641 57.345 0.082 0.000 1.201 31 W CB 1.622 31.148 29.460 0.110 0.000 1.184 31 W HN 0.164 nan 8.180 nan 0.000 0.544 32 V N 3.629 123.701 119.914 0.263 0.000 2.531 32 V HA 0.065 4.185 4.120 -0.000 0.000 0.301 32 V C 0.102 176.296 176.094 0.166 0.000 1.034 32 V CA -1.093 61.310 62.300 0.171 0.000 0.865 32 V CB 1.598 33.483 31.823 0.103 0.000 0.995 32 V HN 0.364 nan 8.190 nan 0.000 0.424 33 N N 3.446 122.236 118.700 0.149 0.000 2.438 33 N HA 0.088 4.828 4.740 -0.000 0.000 0.267 33 N C 0.518 176.102 175.510 0.124 0.000 1.222 33 N CA 0.506 53.648 53.050 0.153 0.000 0.930 33 N CB 0.622 39.191 38.487 0.137 0.000 1.083 33 N HN 0.780 nan 8.380 nan 0.000 0.476 34 N N 2.504 121.273 118.700 0.115 0.000 2.684 34 N HA 0.178 4.918 4.740 -0.000 0.000 0.220 34 N C -1.012 174.545 175.510 0.079 0.000 1.037 34 N CA 0.920 54.017 53.050 0.078 0.000 0.975 34 N CB 0.462 38.978 38.487 0.049 0.000 1.426 34 N HN 0.275 nan 8.380 nan 0.000 0.450 35 K N 0.398 120.859 120.400 0.101 0.000 2.532 35 K HA 0.318 4.638 4.320 -0.000 0.000 0.265 35 K C -0.647 176.048 176.600 0.159 0.000 0.948 35 K CA -0.685 55.656 56.287 0.091 0.000 0.842 35 K CB 2.010 34.532 32.500 0.038 0.000 1.392 35 K HN 0.185 nan 8.250 nan 0.000 0.436 36 L N 0.702 121.969 121.223 0.074 0.000 3.677 36 L HA -0.195 4.145 4.340 -0.000 0.000 0.464 36 L C -1.882 174.933 176.870 -0.093 0.000 1.278 36 L CA -0.201 54.650 54.840 0.017 0.000 0.806 36 L CB -1.298 40.741 42.059 -0.034 0.000 1.610 36 L HN 0.367 nan 8.230 nan 0.000 0.867 37 P HA 0.220 nan 4.420 nan 0.000 0.272 37 P C -2.280 174.809 177.300 -0.352 0.000 1.240 37 P CA -0.863 61.979 63.100 -0.431 0.000 0.791 37 P CB 0.007 31.611 31.700 -0.159 0.000 0.978 38 P HA 0.311 nan 4.420 nan 0.000 0.284 38 P C -0.721 176.083 177.300 -0.827 0.000 1.258 38 P CA 0.064 62.599 63.100 -0.942 0.000 0.824 38 P CB 0.878 31.660 31.700 -1.530 0.000 1.038 39 H N 0.834 119.742 119.070 -0.270 0.000 2.865 39 H HA 0.429 4.985 4.556 -0.000 0.000 0.372 39 H C 0.120 175.353 175.328 -0.159 0.000 1.173 39 H CA -0.347 55.605 56.048 -0.160 0.000 1.147 39 H CB 2.267 31.980 29.762 -0.083 0.000 1.805 39 H HN 0.545 nan 8.280 nan 0.000 0.553 40 N N 0.647 119.361 118.700 0.023 0.000 3.102 40 N HA 0.416 5.156 4.740 -0.000 0.000 0.299 40 N C -1.219 174.257 175.510 -0.056 0.000 1.482 40 N CA -0.778 52.249 53.050 -0.038 0.000 0.785 40 N CB 1.402 39.853 38.487 -0.060 0.000 1.680 40 N HN 0.516 nan 8.380 nan 0.000 0.594 41 I N 0.367 120.803 120.570 -0.223 0.000 2.517 41 I HA 0.320 4.490 4.170 -0.000 0.000 0.280 41 I C -1.087 174.742 176.117 -0.480 0.000 1.061 41 I CA -0.380 60.650 61.300 -0.450 0.000 1.091 41 I CB 1.229 38.745 38.000 -0.807 0.000 1.205 41 I HN 0.264 nan 8.210 nan 0.000 0.459 42 L N 5.759 126.626 121.223 -0.593 0.000 2.313 42 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 42 L C -1.024 175.546 176.870 -0.500 0.000 1.013 42 L CA -0.544 53.967 54.840 -0.547 0.000 0.816 42 L CB 1.515 43.077 42.059 -0.830 0.000 1.236 42 L HN 0.351 nan 8.230 nan 0.000 0.419 43 F N 1.044 120.990 119.950 -0.006 0.000 2.388 43 F HA 0.244 4.770 4.527 -0.001 0.000 0.358 43 F C 0.526 176.419 175.800 0.154 0.000 1.122 43 F CA -0.726 57.361 58.000 0.145 0.000 1.056 43 F CB 1.156 40.262 39.000 0.176 0.000 1.155 43 F HN 0.437 nan 8.300 nan 0.000 0.461 44 D N 2.436 123.053 120.400 0.361 0.000 2.382 44 D HA -0.037 4.603 4.640 -0.000 0.000 0.240 44 D C 1.247 177.671 176.300 0.206 0.000 1.146 44 D CA -0.008 54.150 54.000 0.263 0.000 0.897 44 D CB 0.870 41.804 40.800 0.222 0.000 1.197 44 D HN 0.638 nan 8.370 nan 0.000 0.432 45 D N 2.327 122.811 120.400 0.140 0.000 2.182 45 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 45 D C 0.881 177.227 176.300 0.076 0.000 0.986 45 D CA 0.861 54.919 54.000 0.096 0.000 0.847 45 D CB 0.011 40.851 40.800 0.065 0.000 0.942 45 D HN 0.290 nan 8.370 nan 0.000 0.467 46 K N -0.035 120.411 120.400 0.076 0.000 2.486 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 46 K C 1.444 178.076 176.600 0.054 0.000 1.033 46 K CA 0.354 56.671 56.287 0.050 0.000 1.004 46 K CB 0.253 32.777 32.500 0.040 0.000 0.798 46 K HN 0.331 nan 8.250 nan 0.000 0.495 47 Q N 0.619 120.479 119.800 0.100 0.000 2.172 47 Q HA 0.105 4.445 4.340 -0.000 0.000 0.217 47 Q C 0.342 176.413 176.000 0.118 0.000 0.832 47 Q CA -0.045 55.833 55.803 0.126 0.000 1.010 47 Q CB 0.894 29.751 28.738 0.199 0.000 1.133 47 Q HN 0.110 nan 8.270 nan 0.000 0.489 48 V N -2.887 117.037 119.914 0.016 0.000 3.074 48 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 48 V C -2.876 173.080 176.094 -0.230 0.000 1.117 48 V CA -3.013 59.167 62.300 -0.200 0.000 1.014 48 V CB 1.746 33.496 31.823 -0.122 0.000 1.057 48 V HN -0.172 nan 8.190 nan 0.000 0.438 49 P HA 0.317 nan 4.420 nan 0.000 0.265 49 P C 0.969 178.205 177.300 -0.105 0.000 1.193 49 P CA 1.909 64.887 63.100 -0.203 0.000 0.765 49 P CB 0.719 32.298 31.700 -0.201 0.000 0.823 50 G N 3.184 111.946 108.800 -0.064 0.000 2.184 50 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 50 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 50 G C 0.659 175.543 174.900 -0.027 0.000 0.975 50 G CA 0.444 45.522 45.100 -0.037 0.000 0.642 50 G HN 0.977 nan 8.290 nan 0.000 0.536 51 A N -1.359 121.443 122.820 -0.030 0.000 2.704 51 A HA 0.027 4.347 4.320 -0.000 0.000 0.299 51 A C 1.092 178.676 177.584 0.001 0.000 1.507 51 A CA 2.031 54.064 52.037 -0.007 0.000 0.776 51 A CB -1.772 17.228 19.000 -0.001 0.000 1.027 51 A HN 2.338 nan 8.150 nan 0.000 0.475 52 S N -0.862 114.835 115.700 -0.007 0.000 2.439 52 S HA 0.413 4.883 4.470 -0.000 0.000 0.282 52 S C 1.119 175.728 174.600 0.014 0.000 1.170 52 S CA 0.261 58.459 58.200 -0.003 0.000 1.054 52 S CB 0.931 64.120 63.200 -0.017 0.000 0.956 52 S HN 0.597 nan 8.310 nan 0.000 0.490 53 K N 3.683 124.094 120.400 0.019 0.000 2.097 53 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 53 K C 1.883 178.497 176.600 0.024 0.000 1.049 53 K CA 1.699 58.005 56.287 0.031 0.000 0.933 53 K CB -0.139 32.378 32.500 0.028 0.000 0.717 53 K HN 0.846 nan 8.250 nan 0.000 0.442 54 E N 0.309 120.512 120.200 0.006 0.000 2.051 54 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 54 E C 2.003 178.598 176.600 -0.010 0.000 0.991 54 E CA 1.165 57.562 56.400 -0.004 0.000 0.799 54 E CB -0.070 29.620 29.700 -0.017 0.000 0.748 54 E HN 0.247 nan 8.360 nan 0.000 0.449 55 L N 0.784 121.997 121.223 -0.016 0.000 2.027 55 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 55 L C 2.253 179.127 176.870 0.007 0.000 1.074 55 L CA 2.248 57.073 54.840 -0.025 0.000 0.745 55 L CB -0.803 41.241 42.059 -0.025 0.000 0.898 55 L HN 0.172 nan 8.230 nan 0.000 0.433 56 A N -0.887 121.957 122.820 0.041 0.000 1.933 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 56 A C 1.992 179.648 177.584 0.120 0.000 1.175 56 A CA 1.879 53.979 52.037 0.104 0.000 0.628 56 A CB -0.804 18.294 19.000 0.163 0.000 0.814 56 A HN 0.534 nan 8.150 nan 0.000 0.444 57 D N -0.134 120.311 120.400 0.074 0.000 2.144 57 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 57 D C 2.076 178.402 176.300 0.043 0.000 0.978 57 D CA 1.676 55.710 54.000 0.057 0.000 0.833 57 D CB -0.239 40.579 40.800 0.030 0.000 0.961 57 D HN 0.792 nan 8.370 nan 0.000 0.470 58 K N 0.668 121.085 120.400 0.029 0.000 2.217 58 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 58 K C 1.960 178.602 176.600 0.071 0.000 1.051 58 K CA 0.761 57.064 56.287 0.027 0.000 0.952 58 K CB -0.232 32.266 32.500 -0.003 0.000 0.736 58 K HN 0.161 nan 8.250 nan 0.000 0.453 59 L N 1.523 122.784 121.223 0.064 0.000 2.341 59 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 59 L C 0.599 177.642 176.870 0.289 0.000 1.115 59 L CA -0.233 54.665 54.840 0.098 0.000 0.820 59 L CB -0.043 41.872 42.059 -0.240 0.000 0.944 59 L HN 0.044 nan 8.230 nan 0.000 0.452 60 S N -0.425 115.432 115.700 0.263 0.000 2.562 60 S HA 0.012 4.482 4.470 -0.000 0.000 0.281 60 S C 0.159 174.698 174.600 -0.102 0.000 1.333 60 S CA -0.165 58.144 58.200 0.181 0.000 1.052 60 S CB 0.271 63.529 63.200 0.097 0.000 0.884 60 S HN 0.190 nan 8.310 nan 0.000 0.506 61 H N 2.436 121.260 119.070 -0.409 0.000 2.680 61 H HA 0.260 4.817 4.556 0.001 0.000 0.260 61 H C 1.030 176.157 175.328 -0.336 0.000 1.328 61 H CA -0.334 55.372 56.048 -0.571 0.000 1.269 61 H CB 0.176 29.332 29.762 -1.009 0.000 1.446 61 H HN 0.685 nan 8.280 nan 0.000 0.527 62 S N 2.461 118.003 115.700 -0.264 0.000 2.436 62 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 62 S C 0.757 175.292 174.600 -0.109 0.000 1.014 62 S CA 0.062 58.169 58.200 -0.155 0.000 0.950 62 S CB 0.162 63.287 63.200 -0.125 0.000 0.784 62 S HN 0.610 nan 8.310 nan 0.000 0.504 63 Q N 0.945 120.636 119.800 -0.182 0.000 2.352 63 Q HA 0.340 4.680 4.340 -0.000 0.000 0.260 63 Q C -0.546 175.509 176.000 0.093 0.000 0.976 63 Q CA -0.158 55.613 55.803 -0.052 0.000 0.881 63 Q CB 0.698 29.378 28.738 -0.097 0.000 1.235 63 Q HN 0.459 nan 8.270 nan 0.000 0.419 64 L N 2.990 124.244 121.223 0.051 0.000 2.416 64 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 64 L C 0.036 176.897 176.870 -0.014 0.000 1.161 64 L CA 0.389 55.194 54.840 -0.059 0.000 0.845 64 L CB 0.229 42.208 42.059 -0.133 0.000 1.119 64 L HN 0.520 nan 8.230 nan 0.000 0.464 65 M N 3.496 123.007 119.600 -0.147 0.000 2.101 65 M HA 0.246 4.726 4.480 -0.000 0.000 0.340 65 M C -0.236 175.962 176.300 -0.169 0.000 1.057 65 M CA -0.067 55.200 55.300 -0.053 0.000 0.984 65 M CB 1.297 33.856 32.600 -0.068 0.000 1.560 65 M HN 0.442 nan 8.290 nan 0.000 0.435 66 F N -0.634 119.321 119.950 0.010 0.000 2.694 66 F HA 0.207 4.733 4.527 -0.001 0.000 0.292 66 F C 1.022 176.832 175.800 0.015 0.000 1.121 66 F CA -0.022 57.976 58.000 -0.004 0.000 1.352 66 F CB 0.696 39.692 39.000 -0.007 0.000 1.107 66 F HN 0.373 nan 8.300 nan 0.000 0.597 67 S N 2.034 117.854 115.700 0.200 0.000 2.537 67 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 67 S C -2.425 172.239 174.600 0.107 0.000 1.272 67 S CA -1.253 57.029 58.200 0.136 0.000 1.050 67 S CB 0.803 64.070 63.200 0.113 0.000 0.961 67 S HN -0.202 nan 8.310 nan 0.000 0.496 68 P HA 0.218 nan 4.420 nan 0.000 0.268 68 P C 0.972 178.318 177.300 0.076 0.000 1.204 68 P CA 0.639 63.788 63.100 0.081 0.000 0.768 68 P CB 0.292 32.032 31.700 0.066 0.000 0.842 69 G N 1.540 110.388 108.800 0.079 0.000 2.205 69 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 69 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 69 G C 0.287 175.235 174.900 0.081 0.000 0.980 69 G CA 0.083 45.227 45.100 0.073 0.000 0.632 69 G HN 0.645 nan 8.290 nan 0.000 0.533 70 E N 1.308 121.560 120.200 0.087 0.000 2.502 70 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 70 E C 0.709 177.368 176.600 0.099 0.000 0.974 70 E CA 0.656 57.108 56.400 0.088 0.000 0.936 70 E CB 0.205 29.956 29.700 0.084 0.000 0.926 70 E HN 0.673 nan 8.360 nan 0.000 0.459 71 S N 3.595 119.362 115.700 0.112 0.000 2.599 71 S HA 0.549 5.019 4.470 -0.000 0.000 0.287 71 S C -1.354 173.378 174.600 0.221 0.000 1.105 71 S CA -0.912 57.381 58.200 0.154 0.000 0.899 71 S CB 1.447 64.720 63.200 0.122 0.000 1.100 71 S HN 0.541 nan 8.310 nan 0.000 0.482 72 Y N 0.159 120.533 120.300 0.124 0.000 2.470 72 Y HA 0.610 5.160 4.550 0.001 0.000 0.341 72 Y C -1.362 174.716 175.900 0.296 0.000 1.021 72 Y CA -0.720 57.474 58.100 0.157 0.000 1.025 72 Y CB 1.789 40.272 38.460 0.038 0.000 1.266 72 Y HN 0.937 nan 8.280 nan 0.000 0.448 73 E N 5.906 125.847 120.200 -0.432 0.000 2.293 73 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 73 E C -1.490 174.798 176.600 -0.520 0.000 0.879 73 E CA -0.862 55.348 56.400 -0.317 0.000 0.756 73 E CB 2.935 32.530 29.700 -0.174 0.000 1.208 73 E HN 0.563 nan 8.360 nan 0.000 0.428 74 I N 1.664 122.022 120.570 -0.353 0.000 2.466 74 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 74 I C -0.462 175.294 176.117 -0.602 0.000 1.026 74 I CA -0.782 60.200 61.300 -0.530 0.000 1.078 74 I CB 2.120 39.711 38.000 -0.681 0.000 1.249 74 I HN 0.452 nan 8.210 nan 0.000 0.429 75 T N 2.535 116.732 114.554 -0.596 0.000 2.738 75 T HA 0.429 4.779 4.350 -0.000 0.000 0.298 75 T C -0.237 173.934 174.700 -0.883 0.000 0.962 75 T CA -0.381 61.429 62.100 -0.484 0.000 0.972 75 T CB 0.078 68.796 68.868 -0.250 0.000 0.928 75 T HN 0.203 nan 8.240 nan 0.000 0.474 76 F N 3.098 122.660 119.950 -0.646 0.000 2.669 76 F HA 0.225 4.752 4.527 -0.000 0.000 0.353 76 F C 1.550 177.121 175.800 -0.382 0.000 1.192 76 F CA -0.791 56.705 58.000 -0.840 0.000 1.317 76 F CB -0.684 37.980 39.000 -0.560 0.000 1.652 76 F HN 0.646 nan 8.300 nan 0.000 0.608 77 S N -1.169 114.420 115.700 -0.185 0.000 2.606 77 S HA 0.027 4.497 4.470 -0.000 0.000 0.257 77 S C 1.424 176.142 174.600 0.197 0.000 1.327 77 S CA -0.669 57.565 58.200 0.057 0.000 0.984 77 S CB 0.982 64.230 63.200 0.080 0.000 0.941 77 S HN 0.338 nan 8.310 nan 0.000 0.576 78 S N 1.099 116.895 115.700 0.159 0.000 2.603 78 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 78 S C 1.356 176.063 174.600 0.179 0.000 0.972 78 S CA 0.685 58.981 58.200 0.161 0.000 0.935 78 S CB -0.573 62.691 63.200 0.107 0.000 0.769 78 S HN 0.852 nan 8.310 nan 0.000 0.536 79 D N 0.004 120.530 120.400 0.210 0.000 2.347 79 D HA -0.045 4.595 4.640 -0.000 0.000 0.215 79 D C -0.039 176.350 176.300 0.148 0.000 0.976 79 D CA 0.155 54.243 54.000 0.146 0.000 0.884 79 D CB -0.216 40.637 40.800 0.088 0.000 0.915 79 D HN 0.255 nan 8.370 nan 0.000 0.526 80 F N 2.442 122.443 119.950 0.084 0.000 2.396 80 F HA 0.322 4.850 4.527 0.000 0.000 0.343 80 F C -1.648 174.264 175.800 0.186 0.000 1.104 80 F CA -2.646 55.444 58.000 0.150 0.000 1.161 80 F CB 0.645 39.765 39.000 0.200 0.000 1.146 80 F HN -0.224 nan 8.300 nan 0.000 0.522 81 P HA 0.191 nan 4.420 nan 0.000 0.271 81 P C -0.768 176.713 177.300 0.302 0.000 1.216 81 P CA -0.322 62.921 63.100 0.239 0.000 0.776 81 P CB 0.731 32.511 31.700 0.133 0.000 0.881 82 A N 2.296 125.227 122.820 0.185 0.000 2.448 82 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 82 A C 0.889 178.538 177.584 0.108 0.000 1.080 82 A CA 0.938 53.063 52.037 0.146 0.000 0.779 82 A CB -0.832 18.215 19.000 0.079 0.000 1.026 82 A HN 0.937 nan 8.150 nan 0.000 0.499 83 G N -0.793 108.060 108.800 0.089 0.000 2.316 83 G HA2 0.462 4.422 3.960 -0.000 0.000 0.349 83 G HA3 0.462 4.422 3.960 -0.000 0.000 0.349 83 G C -0.235 174.695 174.900 0.050 0.000 1.274 83 G CA 0.113 45.225 45.100 0.021 0.000 1.018 83 G HN 2.053 nan 8.290 nan 0.000 0.486 84 T N -2.065 112.472 114.554 -0.028 0.000 2.867 84 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 84 T C -1.114 173.588 174.700 0.004 0.000 1.000 84 T CA -0.481 61.653 62.100 0.056 0.000 1.042 84 T CB 1.816 70.707 68.868 0.038 0.000 0.973 84 T HN 0.841 nan 8.240 nan 0.000 0.465 85 Y N 0.857 121.255 120.300 0.164 0.000 2.426 85 Y HA 0.432 4.981 4.550 -0.000 0.000 0.325 85 Y C 0.414 176.621 175.900 0.512 0.000 0.989 85 Y CA -0.865 57.446 58.100 0.352 0.000 1.284 85 Y CB 1.623 40.294 38.460 0.351 0.000 1.104 85 Y HN 0.733 nan 8.280 nan 0.000 0.481 86 T N 4.405 119.271 114.554 0.520 0.000 2.795 86 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 86 T C -0.888 173.984 174.700 0.287 0.000 0.980 86 T CA -0.520 61.765 62.100 0.308 0.000 1.012 86 T CB 0.389 69.346 68.868 0.148 0.000 0.936 86 T HN 0.502 nan 8.240 nan 0.000 0.457 87 Y N 0.984 121.241 120.300 -0.073 0.000 2.638 87 Y HA 0.822 5.371 4.550 -0.000 0.000 0.339 87 Y C -1.210 174.648 175.900 -0.071 0.000 1.084 87 Y CA -1.966 55.906 58.100 -0.381 0.000 1.068 87 Y CB 1.215 38.966 38.460 -1.181 0.000 1.294 87 Y HN 0.737 nan 8.280 nan 0.000 0.480 88 Y N -1.166 119.103 120.300 -0.052 0.000 2.638 88 Y HA 0.615 5.165 4.550 -0.001 0.000 0.335 88 Y C -1.509 174.527 175.900 0.227 0.000 1.155 88 Y CA -2.408 55.747 58.100 0.092 0.000 1.046 88 Y CB 0.830 39.310 38.460 0.034 0.000 1.303 88 Y HN 1.063 nan 8.280 nan 0.000 0.460 89 C N 2.708 122.233 119.300 0.375 0.000 2.285 89 C HA 0.779 5.239 4.460 -0.000 0.000 0.335 89 C C 1.529 176.625 174.990 0.177 0.000 1.267 89 C CA 0.316 59.457 59.018 0.204 0.000 1.762 89 C CB -0.471 27.400 27.740 0.219 0.000 2.365 89 C HN 1.098 nan 8.230 nan 0.000 0.527 90 A N 6.993 129.830 122.820 0.030 0.000 1.873 90 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 90 A C -0.218 177.368 177.584 0.003 0.000 1.186 90 A CA 1.497 53.598 52.037 0.107 0.000 0.616 90 A CB -1.670 17.358 19.000 0.047 0.000 0.823 90 A HN 0.749 nan 8.150 nan 0.000 0.442 91 P HA -0.138 nan 4.420 nan 0.000 0.217 91 P C 0.154 177.228 177.300 -0.377 0.000 1.148 91 P CA 1.428 64.319 63.100 -0.347 0.000 0.828 91 P CB -0.193 31.122 31.700 -0.641 0.000 0.783 92 H N -2.725 116.371 119.070 0.044 0.000 2.512 92 H HA 0.298 4.855 4.556 0.001 0.000 0.276 92 H C 1.778 177.145 175.328 0.065 0.000 1.126 92 H CA -0.405 55.668 56.048 0.041 0.000 1.060 92 H CB 0.148 29.930 29.762 0.033 0.000 1.646 92 H HN -0.072 nan 8.280 nan 0.000 0.571 93 R N 0.868 121.465 120.500 0.161 0.000 2.091 93 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 93 R C 2.204 178.552 176.300 0.081 0.000 1.136 93 R CA 1.546 57.735 56.100 0.148 0.000 0.959 93 R CB -0.398 29.982 30.300 0.134 0.000 0.856 93 R HN 0.459 nan 8.270 nan 0.000 0.437 94 G N -0.676 108.164 108.800 0.068 0.000 2.498 94 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 94 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 94 G C 1.208 176.136 174.900 0.047 0.000 1.119 94 G CA 0.609 45.736 45.100 0.044 0.000 0.766 94 G HN 0.466 nan 8.290 nan 0.000 0.552 95 A N -0.458 122.405 122.820 0.072 0.000 2.218 95 A HA 0.491 4.811 4.320 -0.000 0.000 0.209 95 A C 1.892 179.496 177.584 0.033 0.000 1.168 95 A CA 1.174 53.239 52.037 0.046 0.000 0.804 95 A CB -0.267 18.758 19.000 0.041 0.000 0.834 95 A HN 1.505 nan 8.150 nan 0.000 0.482 96 G N -0.930 107.899 108.800 0.048 0.000 2.149 96 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 96 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 96 G C 0.183 175.119 174.900 0.061 0.000 1.018 96 G CA 0.296 45.420 45.100 0.040 0.000 0.728 96 G HN 0.634 nan 8.290 nan 0.000 0.508 97 M N 1.351 121.006 119.600 0.092 0.000 2.821 97 M HA 0.489 4.969 4.480 -0.000 0.000 0.305 97 M C 0.545 177.012 176.300 0.278 0.000 1.466 97 M CA -0.272 55.085 55.300 0.095 0.000 1.526 97 M CB 0.012 32.613 32.600 0.003 0.000 1.321 97 M HN 0.631 nan 8.290 nan 0.000 0.492 98 V N 1.470 121.534 119.914 0.251 0.000 3.040 98 V HA 1.123 5.243 4.120 -0.000 0.000 0.312 98 V C -0.305 175.742 176.094 -0.079 0.000 1.115 98 V CA -0.398 61.972 62.300 0.117 0.000 0.998 98 V CB 1.604 33.439 31.823 0.020 0.000 1.042 98 V HN 0.701 nan 8.190 nan 0.000 0.433 99 G N 0.955 109.334 108.800 -0.702 0.000 2.682 99 G HA2 0.710 4.670 3.960 -0.000 0.000 0.290 99 G HA3 0.710 4.670 3.960 -0.000 0.000 0.290 99 G C -1.836 172.616 174.900 -0.747 0.000 1.425 99 G CA -0.889 43.690 45.100 -0.869 0.000 0.807 99 G HN 0.998 nan 8.290 nan 0.000 0.482 100 K N -0.116 120.146 120.400 -0.231 0.000 2.525 100 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 100 K C -1.450 175.255 176.600 0.176 0.000 0.934 100 K CA -0.768 55.555 56.287 0.059 0.000 0.802 100 K CB 1.820 34.328 32.500 0.013 0.000 1.295 100 K HN 0.288 nan 8.250 nan 0.000 0.433 101 I N 3.131 123.861 120.570 0.267 0.000 2.378 101 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 101 I C -0.255 175.860 176.117 -0.004 0.000 0.992 101 I CA -0.549 60.771 61.300 0.033 0.000 1.154 101 I CB 1.522 39.464 38.000 -0.096 0.000 1.315 101 I HN 0.576 nan 8.210 nan 0.000 0.448 102 T N 5.720 120.200 114.554 -0.123 0.000 2.756 102 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 102 T C 0.094 174.673 174.700 -0.200 0.000 0.985 102 T CA -0.394 61.650 62.100 -0.093 0.000 0.955 102 T CB 1.534 70.348 68.868 -0.090 0.000 0.930 102 T HN 0.220 nan 8.240 nan 0.000 0.451 103 V N 4.649 124.484 119.914 -0.131 0.000 2.385 103 V HA 0.187 4.307 4.120 -0.000 0.000 0.269 103 V C 0.684 176.725 176.094 -0.088 0.000 1.043 103 V CA -0.738 61.464 62.300 -0.162 0.000 0.906 103 V CB 0.580 32.362 31.823 -0.068 0.000 0.995 103 V HN 0.844 nan 8.190 nan 0.000 0.467 104 E N 2.953 123.059 120.200 -0.156 0.000 2.413 104 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 104 E C 0.604 177.181 176.600 -0.039 0.000 1.015 104 E CA 0.265 56.583 56.400 -0.137 0.000 0.916 104 E CB 0.873 30.400 29.700 -0.289 0.000 0.947 104 E HN 0.840 nan 8.360 nan 0.000 0.440 105 G N 0.000 108.791 108.800 -0.015 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 105 G CA 0.000 45.111 45.100 0.018 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925