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 2g5u_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXXXRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.971 174.990 -0.032 0.000 1.270 10 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 10 C CB 0.000 27.746 27.740 0.010 0.000 2.134 11 P HA 0.194 nan 4.420 nan 0.000 0.249 11 P C -0.114 177.083 177.300 -0.173 0.000 1.229 11 P CA 0.351 63.410 63.100 -0.069 0.000 0.788 11 P CB 0.327 32.036 31.700 0.015 0.000 1.072 12 L N 0.193 121.257 121.223 -0.264 0.000 2.406 12 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 12 L C -1.015 175.750 176.870 -0.175 0.000 0.980 12 L CA -0.664 54.008 54.840 -0.280 0.000 0.831 12 L CB 2.075 43.821 42.059 -0.522 0.000 1.253 12 L HN -0.216 nan 8.230 nan 0.000 0.406 13 M N 5.059 124.570 119.600 -0.149 0.000 2.518 13 M HA 0.656 5.136 4.480 -0.000 0.000 0.300 13 M C -1.874 174.313 176.300 -0.188 0.000 1.175 13 M CA -0.652 54.530 55.300 -0.198 0.000 0.890 13 M CB 2.333 34.807 32.600 -0.210 0.000 1.710 13 M HN 0.382 nan 8.290 nan 0.000 0.453 14 V N 3.692 123.474 119.914 -0.221 0.000 2.604 14 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 14 V C -0.712 175.268 176.094 -0.191 0.000 1.043 14 V CA -0.798 61.398 62.300 -0.173 0.000 0.888 14 V CB 2.113 33.850 31.823 -0.144 0.000 0.995 14 V HN 0.836 nan 8.190 nan 0.000 0.429 15 K N 3.215 123.526 120.400 -0.147 0.000 2.443 15 K HA 0.815 5.135 4.320 -0.000 0.000 0.252 15 K C -1.913 174.617 176.600 -0.116 0.000 0.933 15 K CA -0.481 55.727 56.287 -0.131 0.000 0.792 15 K CB 2.272 34.709 32.500 -0.104 0.000 1.185 15 K HN 0.481 nan 8.250 nan 0.000 0.425 16 V N 5.434 125.270 119.914 -0.131 0.000 2.588 16 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 16 V C -0.592 175.412 176.094 -0.149 0.000 1.042 16 V CA -0.878 61.329 62.300 -0.155 0.000 0.877 16 V CB 1.511 33.197 31.823 -0.229 0.000 0.996 16 V HN 0.695 nan 8.190 nan 0.000 0.425 17 L N 2.927 124.084 121.223 -0.111 0.000 2.341 17 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 17 L C -0.924 175.919 176.870 -0.046 0.000 1.009 17 L CA -0.618 54.183 54.840 -0.065 0.000 0.819 17 L CB 2.387 44.439 42.059 -0.012 0.000 1.323 17 L HN 0.570 nan 8.230 nan 0.000 0.425 18 D N 0.936 121.341 120.400 0.008 0.000 2.349 18 D HA 0.389 5.029 4.640 -0.000 0.000 0.232 18 D C 0.309 176.725 176.300 0.193 0.000 1.071 18 D CA -0.359 53.715 54.000 0.123 0.000 0.832 18 D CB 2.261 43.145 40.800 0.140 0.000 1.086 18 D HN 0.601 nan 8.370 nan 0.000 0.504 19 A N 3.282 126.257 122.820 0.258 0.000 2.169 19 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 19 A C 1.830 179.535 177.584 0.201 0.000 1.153 19 A CA 0.409 52.564 52.037 0.196 0.000 0.756 19 A CB 0.148 19.254 19.000 0.177 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.627 119.464 119.914 0.295 0.000 2.500 20 V HA -0.073 4.047 4.120 -0.000 0.000 0.243 20 V C 2.349 178.557 176.094 0.190 0.000 1.039 20 V CA 1.828 64.273 62.300 0.242 0.000 1.053 20 V CB -0.512 31.511 31.823 0.333 0.000 0.695 20 V HN 0.508 nan 8.190 nan 0.000 0.463 21 R N -0.132 120.492 120.500 0.207 0.000 2.308 21 R HA 0.335 4.675 4.340 -0.000 0.000 0.202 21 R C 1.337 177.700 176.300 0.106 0.000 0.898 21 R CA 0.634 56.820 56.100 0.143 0.000 1.046 21 R CB 0.479 30.867 30.300 0.146 0.000 1.026 21 R HN 0.511 nan 8.270 nan 0.000 0.512 22 G N 1.698 110.563 108.800 0.109 0.000 2.298 22 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 22 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 22 G C -0.207 174.730 174.900 0.061 0.000 1.075 22 G CA 0.522 45.668 45.100 0.077 0.000 0.960 22 G HN 0.425 nan 8.290 nan 0.000 0.502 23 S N -1.614 114.126 115.700 0.066 0.000 2.618 23 S HA 0.876 5.346 4.470 -0.000 0.000 0.277 23 S C -3.009 171.607 174.600 0.026 0.000 1.138 23 S CA -1.589 56.639 58.200 0.047 0.000 0.844 23 S CB 2.991 66.226 63.200 0.058 0.000 1.127 23 S HN 0.077 nan 8.310 nan 0.000 0.474 24 P HA 0.318 nan 4.420 nan 0.000 0.267 24 P C -0.997 176.275 177.300 -0.047 0.000 1.200 24 P CA -0.076 63.008 63.100 -0.028 0.000 0.772 24 P CB 0.254 31.942 31.700 -0.021 0.000 0.855 25 A N 3.975 126.703 122.820 -0.153 0.000 2.316 25 A HA 0.415 4.735 4.320 -0.000 0.000 0.311 25 A C 0.011 177.477 177.584 -0.196 0.000 1.339 25 A CA -0.429 51.416 52.037 -0.322 0.000 0.960 25 A CB -0.765 17.774 19.000 -0.769 0.000 1.152 25 A HN 0.452 nan 8.150 nan 0.000 0.547 26 I N 2.125 122.692 120.570 -0.005 0.000 2.428 26 I HA 0.236 4.406 4.170 -0.000 0.000 0.296 26 I C 0.708 176.847 176.117 0.038 0.000 0.985 26 I CA -0.450 60.854 61.300 0.008 0.000 1.260 26 I CB 0.908 38.927 38.000 0.031 0.000 1.389 26 I HN 0.772 nan 8.210 nan 0.000 0.484 27 N N 2.387 121.083 118.700 -0.006 0.000 2.776 27 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 27 N C -0.899 174.613 175.510 0.003 0.000 1.111 27 N CA 0.277 53.328 53.050 0.002 0.000 0.711 27 N CB -0.552 37.949 38.487 0.024 0.000 1.065 27 N HN 0.252 nan 8.380 nan 0.000 0.556 28 V N 0.964 120.847 119.914 -0.053 0.000 2.432 28 V HA 0.575 4.695 4.120 -0.000 0.000 0.275 28 V C 0.926 176.974 176.094 -0.078 0.000 1.043 28 V CA -0.562 61.691 62.300 -0.078 0.000 0.925 28 V CB 1.538 33.227 31.823 -0.223 0.000 0.985 28 V HN 0.322 nan 8.190 nan 0.000 0.466 29 A N 5.336 128.132 122.820 -0.040 0.000 2.401 29 A HA 0.645 4.965 4.320 -0.000 0.000 0.259 29 A C -0.388 177.153 177.584 -0.072 0.000 1.103 29 A CA -0.197 51.804 52.037 -0.059 0.000 0.789 29 A CB 0.500 19.515 19.000 0.024 0.000 1.035 29 A HN 0.704 nan 8.150 nan 0.000 0.491 30 V N 3.610 123.415 119.914 -0.181 0.000 2.588 30 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 30 V C -0.913 174.988 176.094 -0.321 0.000 1.042 30 V CA -0.495 61.712 62.300 -0.157 0.000 0.877 30 V CB 1.674 33.409 31.823 -0.147 0.000 0.996 30 V HN 1.010 nan 8.190 nan 0.000 0.425 31 H N 1.879 120.866 119.070 -0.139 0.000 2.538 31 H HA 0.757 5.313 4.556 -0.000 0.000 0.353 31 H C -0.702 174.399 175.328 -0.377 0.000 1.109 31 H CA -0.509 55.361 56.048 -0.295 0.000 1.192 31 H CB 2.127 31.704 29.762 -0.307 0.000 1.555 31 H HN 0.453 nan 8.280 nan 0.000 0.518 32 V N 4.253 123.955 119.914 -0.354 0.000 2.555 32 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 32 V C -0.809 175.084 176.094 -0.335 0.000 1.038 32 V CA -0.713 61.495 62.300 -0.153 0.000 0.887 32 V CB 0.943 32.855 31.823 0.148 0.000 0.991 32 V HN 0.549 nan 8.190 nan 0.000 0.434 33 F N 2.477 122.524 119.950 0.162 0.000 2.588 33 F HA 0.720 5.247 4.527 -0.000 0.000 0.314 33 F C 0.091 176.001 175.800 0.184 0.000 1.069 33 F CA -0.781 57.337 58.000 0.197 0.000 0.931 33 F CB 2.021 41.067 39.000 0.076 0.000 1.260 33 F HN 0.309 nan 8.300 nan 0.000 0.465 34 R N 1.667 122.359 120.500 0.320 0.000 2.637 34 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 34 R C -0.902 175.422 176.300 0.040 0.000 0.963 34 R CA -0.934 55.089 56.100 -0.127 0.000 0.901 34 R CB 1.609 31.618 30.300 -0.485 0.000 1.160 34 R HN 0.710 nan 8.270 nan 0.000 0.457 35 K N 2.562 122.818 120.400 -0.241 0.000 2.349 35 K HA 0.248 4.568 4.320 -0.000 0.000 0.288 35 K C -0.662 175.725 176.600 -0.354 0.000 1.058 35 K CA -0.106 55.854 56.287 -0.546 0.000 0.953 35 K CB 1.021 33.037 32.500 -0.807 0.000 0.997 35 K HN 0.655 nan 8.250 nan 0.000 0.477 36 A N 3.344 125.995 122.820 -0.282 0.000 2.246 36 A HA 0.475 4.795 4.320 -0.000 0.000 0.291 36 A C 1.143 178.614 177.584 -0.188 0.000 1.103 36 A CA 0.281 52.211 52.037 -0.178 0.000 0.844 36 A CB 0.567 19.506 19.000 -0.102 0.000 1.136 36 A HN 0.917 nan 8.150 nan 0.000 0.500 37 A N 0.148 122.890 122.820 -0.130 0.000 1.948 37 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 37 A C 1.189 178.701 177.584 -0.119 0.000 1.177 37 A CA 2.122 54.090 52.037 -0.114 0.000 0.636 37 A CB -0.687 18.266 19.000 -0.078 0.000 0.815 37 A HN 0.838 nan 8.150 nan 0.000 0.449 38 D N -1.444 118.885 120.400 -0.118 0.000 2.370 38 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 38 D C -0.295 175.913 176.300 -0.154 0.000 1.143 38 D CA 0.356 54.288 54.000 -0.113 0.000 0.834 38 D CB -0.530 40.221 40.800 -0.082 0.000 0.944 38 D HN 0.392 nan 8.370 nan 0.000 0.504 39 D N -0.544 119.726 120.400 -0.216 0.000 3.012 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.222 39 D C -0.513 175.556 176.300 -0.385 0.000 1.167 39 D CA 0.950 54.763 54.000 -0.311 0.000 0.854 39 D CB -1.443 39.215 40.800 -0.236 0.000 1.107 39 D HN 0.273 nan 8.370 nan 0.000 0.421 40 T N -0.431 113.935 114.554 -0.314 0.000 2.922 40 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 40 T C 0.135 174.645 174.700 -0.316 0.000 1.005 40 T CA -0.281 61.666 62.100 -0.255 0.000 1.061 40 T CB 0.826 69.631 68.868 -0.104 0.000 1.007 40 T HN 0.048 nan 8.240 nan 0.000 0.502 41 W N 3.080 124.328 121.300 -0.088 0.000 2.332 41 W HA 0.350 5.010 4.660 -0.000 0.000 0.306 41 W C 0.492 177.045 176.519 0.056 0.000 1.149 41 W CA -0.846 56.459 57.345 -0.067 0.000 1.271 41 W CB 0.365 29.673 29.460 -0.254 0.000 1.243 41 W HN 0.628 nan 8.180 nan 0.000 0.459 42 E N 4.081 124.503 120.200 0.371 0.000 2.197 42 E HA 0.429 4.779 4.350 -0.000 0.000 0.281 42 E C -2.506 174.388 176.600 0.490 0.000 0.995 42 E CA -2.531 54.075 56.400 0.344 0.000 0.808 42 E CB 1.008 30.828 29.700 0.200 0.000 1.093 42 E HN 0.044 nan 8.360 nan 0.000 0.394 43 P HA -0.104 nan 4.420 nan 0.000 0.264 43 P C -1.158 176.270 177.300 0.212 0.000 1.183 43 P CA 0.324 63.556 63.100 0.221 0.000 0.763 43 P CB 0.213 32.007 31.700 0.157 0.000 0.807 44 F N 2.976 122.896 119.950 -0.049 0.000 2.496 44 F HA 0.589 5.116 4.527 -0.000 0.000 0.274 44 F C -0.187 175.606 175.800 -0.012 0.000 0.924 44 F CA 0.514 58.534 58.000 0.034 0.000 1.147 44 F CB 0.405 39.491 39.000 0.143 0.000 0.969 44 F HN 0.377 nan 8.300 nan 0.000 0.749 45 A N -0.027 122.738 122.820 -0.092 0.000 2.608 45 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 45 A C -1.098 176.373 177.584 -0.189 0.000 1.066 45 A CA 0.114 52.036 52.037 -0.193 0.000 0.676 45 A CB 0.742 19.631 19.000 -0.186 0.000 1.277 45 A HN 0.621 nan 8.150 nan 0.000 0.413 46 S N -0.552 115.017 115.700 -0.219 0.000 2.615 46 S HA 0.978 5.448 4.470 -0.000 0.000 0.269 46 S C -0.215 174.228 174.600 -0.262 0.000 1.161 46 S CA 0.010 58.014 58.200 -0.327 0.000 0.817 46 S CB 1.115 64.001 63.200 -0.524 0.000 1.131 46 S HN 2.704 nan 8.310 nan 0.000 0.467 47 G N 0.278 108.900 108.800 -0.296 0.000 2.340 47 G HA2 0.538 4.498 3.960 -0.000 0.000 0.299 47 G HA3 0.538 4.498 3.960 -0.000 0.000 0.299 47 G C -2.365 172.426 174.900 -0.181 0.000 1.291 47 G CA -0.878 44.105 45.100 -0.194 0.000 0.841 47 G HN 0.694 nan 8.290 nan 0.000 0.500 48 K N 0.799 121.126 120.400 -0.121 0.000 2.397 48 K HA 0.558 4.878 4.320 -0.000 0.000 0.253 48 K C 0.094 176.644 176.600 -0.085 0.000 0.932 48 K CA -0.575 55.654 56.287 -0.096 0.000 0.795 48 K CB 2.002 34.463 32.500 -0.065 0.000 1.159 48 K HN 0.848 nan 8.250 nan 0.000 0.424 49 T N -0.565 113.934 114.554 -0.093 0.000 2.932 49 T HA 0.042 4.392 4.350 -0.000 0.000 0.312 49 T C 0.901 175.568 174.700 -0.055 0.000 1.071 49 T CA -0.553 61.493 62.100 -0.089 0.000 1.128 49 T CB 0.811 69.608 68.868 -0.118 0.000 0.984 49 T HN 0.570 nan 8.240 nan 0.000 0.549 50 S N 1.533 117.211 115.700 -0.037 0.000 2.632 50 S HA 0.222 4.692 4.470 -0.000 0.000 0.267 50 S C 1.172 175.764 174.600 -0.013 0.000 1.193 50 S CA -0.851 57.341 58.200 -0.013 0.000 1.003 50 S CB 0.360 63.569 63.200 0.015 0.000 1.073 50 S HN 0.747 nan 8.310 nan 0.000 0.553 51 E N 0.775 120.973 120.200 -0.004 0.000 2.265 51 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 51 E C 1.812 178.412 176.600 -0.001 0.000 0.996 51 E CA 1.330 57.730 56.400 -0.001 0.000 0.832 51 E CB -0.369 29.332 29.700 0.001 0.000 0.756 51 E HN 0.752 nan 8.360 nan 0.000 0.491 52 S N -1.003 114.698 115.700 0.002 0.000 2.577 52 S HA 0.283 4.753 4.470 -0.000 0.000 0.219 52 S C 1.452 176.042 174.600 -0.016 0.000 0.962 52 S CA 0.365 58.567 58.200 0.003 0.000 0.921 52 S CB 0.494 63.709 63.200 0.024 0.000 0.789 52 S HN 0.261 nan 8.310 nan 0.000 0.497 53 G N 0.617 109.395 108.800 -0.036 0.000 2.143 53 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 53 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 53 G C -0.306 174.537 174.900 -0.095 0.000 0.991 53 G CA 0.259 45.312 45.100 -0.077 0.000 0.689 53 G HN 0.622 nan 8.290 nan 0.000 0.522 54 E N -1.051 119.105 120.200 -0.073 0.000 2.221 54 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 54 E C -0.861 175.646 176.600 -0.154 0.000 0.933 54 E CA -1.086 55.229 56.400 -0.142 0.000 0.809 54 E CB 2.173 31.810 29.700 -0.106 0.000 1.190 54 E HN 0.176 nan 8.360 nan 0.000 0.406 55 L N 2.701 123.757 121.223 -0.278 0.000 2.415 55 L HA 0.360 4.699 4.340 -0.000 0.000 0.268 55 L C -1.586 175.101 176.870 -0.304 0.000 0.984 55 L CA -0.241 54.476 54.840 -0.204 0.000 0.853 55 L CB 0.634 42.596 42.059 -0.162 0.000 1.215 55 L HN 0.565 nan 8.230 nan 0.000 0.419 56 H N 2.648 121.676 119.070 -0.070 0.000 2.595 56 H HA 0.707 5.263 4.556 -0.000 0.000 0.346 56 H C 0.864 176.150 175.328 -0.070 0.000 1.181 56 H CA 0.058 56.066 56.048 -0.067 0.000 1.242 56 H CB 1.782 31.510 29.762 -0.056 0.000 1.652 56 H HN 0.774 nan 8.280 nan 0.000 0.548 57 G N 0.768 109.606 108.800 0.063 0.000 2.198 57 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 57 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 57 G C 0.789 175.664 174.900 -0.043 0.000 1.025 57 G CA 0.579 45.681 45.100 0.003 0.000 0.769 57 G HN 0.545 nan 8.290 nan 0.000 0.507 58 L N -1.186 119.999 121.223 -0.063 0.000 2.141 58 L HA 0.208 4.548 4.340 -0.000 0.000 0.209 58 L C 1.692 178.499 176.870 -0.105 0.000 1.094 58 L CA 1.883 56.671 54.840 -0.087 0.000 0.763 58 L CB 0.039 42.054 42.059 -0.074 0.000 0.908 58 L HN 0.493 nan 8.230 nan 0.000 0.437 59 T N -2.333 112.180 114.554 -0.069 0.000 2.665 59 T HA 0.410 4.760 4.350 -0.000 0.000 0.303 59 T C -1.002 173.701 174.700 0.006 0.000 1.334 59 T CA -0.181 61.897 62.100 -0.037 0.000 1.011 59 T CB 1.557 70.498 68.868 0.121 0.000 1.573 59 T HN 0.121 nan 8.240 nan 0.000 0.492 60 T N -0.800 113.797 114.554 0.071 0.000 2.907 60 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 60 T C 0.803 175.598 174.700 0.158 0.000 1.066 60 T CA -0.733 61.416 62.100 0.081 0.000 1.012 60 T CB 1.720 70.625 68.868 0.061 0.000 1.184 60 T HN 0.615 nan 8.240 nan 0.000 0.522 61 E N 0.141 120.422 120.200 0.136 0.000 2.153 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 61 E C 1.769 178.480 176.600 0.184 0.000 0.988 61 E CA 1.154 57.663 56.400 0.181 0.000 0.811 61 E CB 0.036 29.813 29.700 0.129 0.000 0.746 61 E HN 0.851 nan 8.360 nan 0.000 0.466 62 E N 1.132 121.416 120.200 0.140 0.000 2.077 62 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 62 E C 2.000 178.696 176.600 0.161 0.000 0.989 62 E CA 1.211 57.685 56.400 0.124 0.000 0.800 62 E CB 0.118 29.871 29.700 0.088 0.000 0.746 62 E HN 0.195 nan 8.360 nan 0.000 0.452 63 E N -0.763 119.563 120.200 0.210 0.000 2.170 63 E HA -0.105 4.244 4.350 -0.000 0.000 0.191 63 E C 0.151 177.019 176.600 0.446 0.000 0.981 63 E CA -0.041 56.532 56.400 0.289 0.000 0.830 63 E CB 0.008 29.858 29.700 0.249 0.000 0.775 63 E HN 0.203 nan 8.360 nan 0.000 0.470 64 F N 3.441 123.545 119.950 0.257 0.000 2.662 64 F HA 0.115 4.642 4.527 -0.000 0.000 0.365 64 F C 0.022 175.912 175.800 0.150 0.000 1.222 64 F CA -0.797 57.323 58.000 0.199 0.000 1.315 64 F CB -0.209 38.858 39.000 0.112 0.000 1.711 64 F HN -0.208 nan 8.300 nan 0.000 0.651 65 V N 0.475 120.395 119.914 0.010 0.000 3.133 65 V HA 0.259 4.379 4.120 -0.000 0.000 0.305 65 V C 0.494 176.483 176.094 -0.175 0.000 1.084 65 V CA -1.164 61.104 62.300 -0.055 0.000 1.089 65 V CB 0.645 32.475 31.823 0.011 0.000 1.073 65 V HN 0.447 nan 8.190 nan 0.000 0.477 66 E N 1.440 121.567 120.200 -0.120 0.000 2.481 66 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 66 E C 0.402 176.925 176.600 -0.128 0.000 0.992 66 E CA 1.070 57.404 56.400 -0.109 0.000 0.938 66 E CB 0.478 30.147 29.700 -0.053 0.000 0.933 66 E HN 1.223 nan 8.360 nan 0.000 0.453 67 G N 1.632 110.348 108.800 -0.140 0.000 2.324 67 G HA2 0.239 4.199 3.960 -0.000 0.000 0.293 67 G HA3 0.239 4.199 3.960 -0.000 0.000 0.293 67 G C -1.391 173.315 174.900 -0.324 0.000 1.297 67 G CA -1.062 43.865 45.100 -0.288 0.000 0.853 67 G HN 0.386 nan 8.290 nan 0.000 0.535 68 I N 0.568 120.873 120.570 -0.441 0.000 2.354 68 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 68 I C -0.912 174.949 176.117 -0.427 0.000 0.989 68 I CA -0.683 60.435 61.300 -0.304 0.000 1.188 68 I CB 1.469 39.368 38.000 -0.169 0.000 1.342 68 I HN 0.414 nan 8.210 nan 0.000 0.457 69 Y N 4.589 124.653 120.300 -0.393 0.000 2.485 69 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 69 Y C -0.115 175.592 175.900 -0.321 0.000 0.998 69 Y CA -0.843 57.032 58.100 -0.374 0.000 1.059 69 Y CB 2.055 40.058 38.460 -0.761 0.000 1.234 69 Y HN 0.390 nan 8.280 nan 0.000 0.461 70 K N 1.721 122.061 120.400 -0.099 0.000 2.345 70 K HA 0.735 5.055 4.320 -0.000 0.000 0.255 70 K C -2.014 174.599 176.600 0.023 0.000 0.934 70 K CA -0.615 55.519 56.287 -0.254 0.000 0.801 70 K CB 1.373 33.260 32.500 -1.021 0.000 1.137 70 K HN 0.516 nan 8.250 nan 0.000 0.424 71 V N 4.142 124.106 119.914 0.083 0.000 2.357 71 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 71 V C -0.512 175.597 176.094 0.025 0.000 1.018 71 V CA -0.657 61.699 62.300 0.092 0.000 0.841 71 V CB 1.268 33.173 31.823 0.136 0.000 0.991 71 V HN 0.825 nan 8.190 nan 0.000 0.437 72 E N 5.594 125.812 120.200 0.030 0.000 2.145 72 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 72 E C -1.355 175.231 176.600 -0.024 0.000 0.906 72 E CA -0.635 55.739 56.400 -0.043 0.000 0.761 72 E CB 1.435 31.110 29.700 -0.043 0.000 1.116 72 E HN 0.654 nan 8.360 nan 0.000 0.408 73 I N 3.810 124.345 120.570 -0.058 0.000 2.362 73 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 73 I C -0.173 175.944 176.117 -0.001 0.000 0.994 73 I CA -0.754 60.512 61.300 -0.057 0.000 1.158 73 I CB 1.445 39.368 38.000 -0.128 0.000 1.315 73 I HN 0.499 nan 8.210 nan 0.000 0.451 74 D N 4.801 125.222 120.400 0.035 0.000 2.545 74 D HA -0.001 4.639 4.640 -0.000 0.000 0.227 74 D C 1.445 177.783 176.300 0.063 0.000 1.150 74 D CA -0.057 53.995 54.000 0.086 0.000 1.046 74 D CB 0.551 41.413 40.800 0.104 0.000 1.098 74 D HN 0.673 nan 8.370 nan 0.000 0.502 75 T N 0.014 114.612 114.554 0.074 0.000 2.904 75 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 75 T C 1.797 176.633 174.700 0.227 0.000 1.059 75 T CA 0.725 62.882 62.100 0.094 0.000 1.137 75 T CB -0.022 68.938 68.868 0.153 0.000 0.879 75 T HN 0.273 nan 8.240 nan 0.000 0.467 76 K N 1.177 121.704 120.400 0.213 0.000 2.009 76 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 76 K C 2.584 179.288 176.600 0.173 0.000 1.049 76 K CA 1.621 58.035 56.287 0.211 0.000 0.929 76 K CB -0.368 32.202 32.500 0.117 0.000 0.714 76 K HN 0.336 nan 8.250 nan 0.000 0.440 77 S N 0.007 115.779 115.700 0.119 0.000 2.383 77 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 77 S C 1.592 176.225 174.600 0.056 0.000 1.030 77 S CA 1.354 59.603 58.200 0.080 0.000 1.002 77 S CB -0.497 62.744 63.200 0.068 0.000 0.829 77 S HN 0.417 nan 8.310 nan 0.000 0.467 78 Y N 0.899 121.138 120.300 -0.102 0.000 2.097 78 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 78 Y C 1.908 177.665 175.900 -0.239 0.000 1.152 78 Y CA 1.420 59.369 58.100 -0.252 0.000 1.136 78 Y CB -0.622 37.562 38.460 -0.461 0.000 0.975 78 Y HN 0.284 nan 8.280 nan 0.000 0.498 79 W N 0.813 122.131 121.300 0.031 0.000 2.388 79 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 79 W C 2.410 178.884 176.519 -0.076 0.000 1.212 79 W CA 1.149 58.466 57.345 -0.046 0.000 1.271 79 W CB -0.199 29.303 29.460 0.071 0.000 1.126 79 W HN -0.108 nan 8.180 nan 0.000 0.535 80 K N 0.176 120.675 120.400 0.165 0.000 2.103 80 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 80 K C 2.183 178.795 176.600 0.019 0.000 1.048 80 K CA 1.437 57.776 56.287 0.086 0.000 0.930 80 K CB -0.566 31.975 32.500 0.068 0.000 0.716 80 K HN 0.147 nan 8.250 nan 0.000 0.444 81 A N 1.072 123.863 122.820 -0.049 0.000 2.067 81 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 81 A C 1.859 179.384 177.584 -0.098 0.000 1.158 81 A CA 1.068 53.053 52.037 -0.087 0.000 0.661 81 A CB -0.320 18.600 19.000 -0.134 0.000 0.801 81 A HN 0.181 nan 8.150 nan 0.000 0.452 82 L N -1.291 119.867 121.223 -0.109 0.000 2.592 82 L HA 0.227 4.567 4.340 -0.000 0.000 0.227 82 L C 1.501 178.391 176.870 0.034 0.000 1.127 82 L CA 0.421 55.229 54.840 -0.054 0.000 0.884 82 L CB -0.143 41.875 42.059 -0.068 0.000 1.065 82 L HN 0.532 nan 8.230 nan 0.000 0.457 83 G N 1.422 110.247 108.800 0.042 0.000 2.176 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G C -0.001 174.947 174.900 0.079 0.000 1.024 83 G CA 0.032 45.163 45.100 0.053 0.000 0.755 83 G HN 0.330 nan 8.290 nan 0.000 0.507 84 I N 1.268 121.914 120.570 0.128 0.000 2.433 84 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 84 I C 0.731 176.907 176.117 0.099 0.000 1.001 84 I CA -0.713 60.656 61.300 0.116 0.000 1.119 84 I CB 2.084 40.171 38.000 0.145 0.000 1.289 84 I HN 0.260 nan 8.210 nan 0.000 0.438 85 S N 7.178 122.909 115.700 0.051 0.000 2.448 85 S HA 0.496 4.965 4.470 -0.000 0.000 0.279 85 S C -2.265 172.295 174.600 -0.067 0.000 1.195 85 S CA -1.039 57.180 58.200 0.031 0.000 1.051 85 S CB 0.408 63.637 63.200 0.049 0.000 0.948 85 S HN 0.379 nan 8.310 nan 0.000 0.493 86 P HA 0.360 nan 4.420 nan 0.000 0.283 86 P C 0.129 177.213 177.300 -0.361 0.000 1.278 86 P CA -0.824 62.114 63.100 -0.269 0.000 0.834 86 P CB 0.814 32.521 31.700 0.011 0.000 1.150 87 F N 0.290 119.802 119.950 -0.730 0.000 2.243 87 F HA 0.133 4.660 4.527 0.000 0.000 0.287 87 F C 0.897 176.430 175.800 -0.444 0.000 1.067 87 F CA 0.762 58.319 58.000 -0.739 0.000 1.304 87 F CB -0.694 37.680 39.000 -1.043 0.000 1.087 87 F HN 0.264 nan 8.300 nan 0.000 0.513 88 H N 0.861 119.867 119.070 -0.107 0.000 2.562 88 H HA 0.142 4.698 4.556 -0.000 0.000 0.352 88 H C 1.244 176.474 175.328 -0.163 0.000 1.125 88 H CA 0.038 56.008 56.048 -0.130 0.000 1.379 88 H CB 0.666 30.528 29.762 0.166 0.000 1.464 88 H HN 0.088 nan 8.280 nan 0.000 0.563 89 E N 1.643 121.743 120.200 -0.167 0.000 2.106 89 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 89 E C 0.357 176.879 176.600 -0.129 0.000 0.984 89 E CA 1.228 57.496 56.400 -0.220 0.000 0.806 89 E CB 0.122 29.584 29.700 -0.397 0.000 0.750 89 E HN 0.798 nan 8.360 nan 0.000 0.458 90 H N -3.502 115.607 119.070 0.065 0.000 2.917 90 H HA 0.641 5.197 4.556 -0.000 0.000 0.299 90 H C -1.344 173.936 175.328 -0.081 0.000 1.418 90 H CA -0.811 55.240 56.048 0.005 0.000 1.138 90 H CB 0.863 30.621 29.762 -0.007 0.000 1.830 90 H HN -0.038 nan 8.280 nan 0.000 0.514 91 A N 0.911 123.725 122.820 -0.011 0.000 2.330 91 A HA 0.510 4.830 4.320 -0.000 0.000 0.327 91 A C -0.534 177.004 177.584 -0.078 0.000 1.155 91 A CA -0.684 51.144 52.037 -0.348 0.000 0.803 91 A CB 1.235 19.636 19.000 -0.999 0.000 1.208 91 A HN 0.612 nan 8.150 nan 0.000 0.477 92 E N 0.855 121.075 120.200 0.033 0.000 2.222 92 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 92 E C -1.540 175.108 176.600 0.080 0.000 0.884 92 E CA -0.772 55.647 56.400 0.031 0.000 0.764 92 E CB 2.483 32.214 29.700 0.052 0.000 1.169 92 E HN 0.337 nan 8.360 nan 0.000 0.413 93 V N 2.816 122.777 119.914 0.078 0.000 2.483 93 V HA 0.319 4.439 4.120 -0.000 0.000 0.297 93 V C -0.616 175.614 176.094 0.227 0.000 1.027 93 V CA -0.769 61.627 62.300 0.160 0.000 0.855 93 V CB 1.820 33.732 31.823 0.148 0.000 0.995 93 V HN 0.408 nan 8.190 nan 0.000 0.424 94 V N 6.538 126.599 119.914 0.245 0.000 2.487 94 V HA 0.742 4.862 4.120 -0.000 0.000 0.298 94 V C -0.629 175.665 176.094 0.334 0.000 1.028 94 V CA -0.544 61.885 62.300 0.214 0.000 0.860 94 V CB 1.397 33.316 31.823 0.160 0.000 0.991 94 V HN 0.832 nan 8.190 nan 0.000 0.427 95 F N 1.128 121.159 119.950 0.134 0.000 2.686 95 F HA 0.784 5.311 4.527 0.000 0.000 0.311 95 F C -0.506 175.367 175.800 0.121 0.000 1.128 95 F CA -0.857 57.208 58.000 0.109 0.000 0.946 95 F CB 1.498 40.543 39.000 0.075 0.000 1.336 95 F HN 0.234 nan 8.300 nan 0.000 0.457 96 T N 2.002 116.673 114.554 0.194 0.000 2.799 96 T HA 0.699 5.049 4.350 -0.000 0.000 0.286 96 T C -0.238 174.573 174.700 0.185 0.000 0.973 96 T CA -0.230 61.919 62.100 0.082 0.000 1.035 96 T CB 1.194 70.107 68.868 0.076 0.000 0.932 96 T HN 0.901 nan 8.240 nan 0.000 0.469 97 A N 4.675 127.522 122.820 0.045 0.000 2.260 97 A HA 0.621 4.941 4.320 -0.000 0.000 0.308 97 A C 0.071 177.698 177.584 0.070 0.000 1.254 97 A CA -0.759 51.285 52.037 0.011 0.000 0.874 97 A CB 0.212 18.952 19.000 -0.434 0.000 1.153 97 A HN 0.774 nan 8.150 nan 0.000 0.527 98 N N 1.845 120.674 118.700 0.215 0.000 2.272 98 N HA 0.356 5.096 4.740 -0.000 0.000 0.305 98 N C -1.500 174.114 175.510 0.174 0.000 1.103 98 N CA -0.558 52.579 53.050 0.145 0.000 0.791 98 N CB 1.943 40.511 38.487 0.135 0.000 1.356 98 N HN 0.600 nan 8.380 nan 0.000 0.486 99 D N 0.370 120.834 120.400 0.106 0.000 2.193 99 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 99 D C -0.189 176.154 176.300 0.072 0.000 1.034 99 D CA 0.114 54.173 54.000 0.099 0.000 0.902 99 D CB 1.584 42.426 40.800 0.070 0.000 1.182 99 D HN 0.320 nan 8.370 nan 0.000 0.436 105 Y N 1.261 121.512 120.300 -0.082 0.000 2.353 105 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 105 Y C 0.667 176.462 175.900 -0.174 0.000 0.972 105 Y CA -0.568 57.450 58.100 -0.137 0.000 1.157 105 Y CB 2.401 40.760 38.460 -0.170 0.000 1.157 105 Y HN 0.612 nan 8.280 nan 0.000 0.495 106 T N 5.513 120.043 114.554 -0.040 0.000 2.756 106 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 106 T C -0.267 174.375 174.700 -0.097 0.000 0.985 106 T CA -0.539 61.515 62.100 -0.077 0.000 0.955 106 T CB 0.282 69.107 68.868 -0.071 0.000 0.930 106 T HN 0.283 nan 8.240 nan 0.000 0.451 107 I N 3.618 124.114 120.570 -0.123 0.000 2.297 107 I HA 0.517 4.686 4.170 -0.000 0.000 0.291 107 I C 0.504 176.565 176.117 -0.094 0.000 1.033 107 I CA -0.841 60.382 61.300 -0.129 0.000 1.253 107 I CB 0.347 38.259 38.000 -0.146 0.000 1.396 107 I HN 0.620 nan 8.210 nan 0.000 0.476 108 A N 5.708 128.487 122.820 -0.068 0.000 2.324 108 A HA 0.915 5.235 4.320 -0.000 0.000 0.330 108 A C -0.320 177.247 177.584 -0.028 0.000 1.165 108 A CA -0.517 51.487 52.037 -0.053 0.000 0.813 108 A CB 1.425 20.401 19.000 -0.040 0.000 1.197 108 A HN 0.789 nan 8.150 nan 0.000 0.484 109 A N 1.422 124.221 122.820 -0.035 0.000 2.356 109 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 109 A C -1.268 176.320 177.584 0.007 0.000 1.075 109 A CA -0.427 51.607 52.037 -0.005 0.000 0.746 109 A CB 1.119 20.081 19.000 -0.062 0.000 1.221 109 A HN 1.511 nan 8.150 nan 0.000 0.443 110 L N 3.293 124.560 121.223 0.072 0.000 2.305 110 L HA 0.660 4.999 4.340 -0.000 0.000 0.284 110 L C -1.228 175.746 176.870 0.173 0.000 1.013 110 L CA -0.271 54.624 54.840 0.091 0.000 0.819 110 L CB 0.943 43.055 42.059 0.090 0.000 1.227 110 L HN 0.612 nan 8.230 nan 0.000 0.417 111 L N 4.625 125.966 121.223 0.198 0.000 2.296 111 L HA 0.650 4.990 4.340 -0.000 0.000 0.286 111 L C -0.043 177.163 176.870 0.559 0.000 1.023 111 L CA -0.316 54.749 54.840 0.375 0.000 0.812 111 L CB 1.612 43.844 42.059 0.287 0.000 1.223 111 L HN 0.642 nan 8.230 nan 0.000 0.421 112 S N 2.412 118.394 115.700 0.469 0.000 2.634 112 S HA 0.468 4.938 4.470 -0.000 0.000 0.296 112 S C -1.988 172.536 174.600 -0.127 0.000 1.104 112 S CA -1.036 57.290 58.200 0.211 0.000 0.920 112 S CB 2.348 65.623 63.200 0.126 0.000 1.111 112 S HN 0.359 nan 8.310 nan 0.000 0.493 113 P HA -0.061 nan 4.420 nan 0.000 0.216 113 P C 0.078 177.208 177.300 -0.284 0.000 1.150 113 P CA 1.440 64.078 63.100 -0.771 0.000 0.837 113 P CB 0.052 31.425 31.700 -0.545 0.000 0.786 114 Y N -2.134 118.123 120.300 -0.071 0.000 2.584 114 Y HA 0.442 4.992 4.550 0.000 0.000 0.254 114 Y C 0.692 176.670 175.900 0.131 0.000 1.177 114 Y CA -0.093 58.003 58.100 -0.007 0.000 1.216 114 Y CB 0.608 38.972 38.460 -0.159 0.000 1.172 114 Y HN -0.171 nan 8.280 nan 0.000 0.529 115 S N 0.088 115.989 115.700 0.336 0.000 2.537 115 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 115 S C -1.709 173.056 174.600 0.275 0.000 1.148 115 S CA -0.513 57.832 58.200 0.242 0.000 0.868 115 S CB 0.803 64.073 63.200 0.116 0.000 1.115 115 S HN 0.197 nan 8.310 nan 0.000 0.461 116 Y N 0.252 120.587 120.300 0.059 0.000 2.597 116 Y HA 0.838 5.388 4.550 0.000 0.000 0.340 116 Y C -0.678 175.233 175.900 0.018 0.000 1.097 116 Y CA -0.879 57.244 58.100 0.037 0.000 1.037 116 Y CB 1.033 39.490 38.460 -0.004 0.000 1.305 116 Y HN 0.657 nan 8.280 nan 0.000 0.463 117 S N 0.668 116.503 115.700 0.225 0.000 2.568 117 S HA 0.825 5.295 4.470 -0.000 0.000 0.293 117 S C -1.010 173.705 174.600 0.193 0.000 1.089 117 S CA -0.560 57.714 58.200 0.124 0.000 0.945 117 S CB 1.998 65.237 63.200 0.064 0.000 1.077 117 S HN 1.079 nan 8.310 nan 0.000 0.485 118 T N 0.990 115.631 114.554 0.145 0.000 2.909 118 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 118 T C -1.278 173.454 174.700 0.054 0.000 1.073 118 T CA -0.225 61.939 62.100 0.107 0.000 0.999 118 T CB 1.719 70.669 68.868 0.138 0.000 1.098 118 T HN 0.838 nan 8.240 nan 0.000 0.477 119 T N 2.284 116.850 114.554 0.020 0.000 2.900 119 T HA 0.777 5.127 4.350 -0.000 0.000 0.303 119 T C -1.053 173.629 174.700 -0.029 0.000 1.142 119 T CA -0.692 61.409 62.100 0.002 0.000 1.007 119 T CB 1.648 70.518 68.868 0.002 0.000 1.156 119 T HN 0.884 nan 8.240 nan 0.000 0.490 120 A N 1.669 124.467 122.820 -0.036 0.000 2.318 120 A HA 0.781 5.101 4.320 -0.000 0.000 0.324 120 A C -0.692 176.866 177.584 -0.043 0.000 1.170 120 A CA -0.635 51.364 52.037 -0.063 0.000 0.810 120 A CB 0.808 19.759 19.000 -0.081 0.000 1.198 120 A HN 0.667 nan 8.150 nan 0.000 0.484 121 V N 3.178 123.061 119.914 -0.053 0.000 2.357 121 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 121 V C -0.455 175.589 176.094 -0.084 0.000 1.018 121 V CA -0.482 61.786 62.300 -0.054 0.000 0.841 121 V CB 1.318 33.112 31.823 -0.049 0.000 0.991 121 V HN 0.609 nan 8.190 nan 0.000 0.437 122 V N 4.811 124.664 119.914 -0.101 0.000 2.350 122 V HA 0.645 4.765 4.120 -0.000 0.000 0.285 122 V C 0.300 176.300 176.094 -0.158 0.000 1.014 122 V CA -0.263 61.918 62.300 -0.197 0.000 0.831 122 V CB 1.695 33.393 31.823 -0.209 0.000 1.000 122 V HN 1.029 nan 8.190 nan 0.000 0.433 123 T N 1.649 116.102 114.554 -0.168 0.000 2.916 123 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 123 T C -0.413 174.225 174.700 -0.103 0.000 1.064 123 T CA -0.675 61.361 62.100 -0.108 0.000 1.011 123 T CB 2.056 70.879 68.868 -0.076 0.000 1.152 123 T HN 0.770 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.660 118.700 -0.066 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 124 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667