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 3dex_1_A DATA FIRST_RESID 11 DATA SEQUENCE HTHRVQIEYC TQCRWLPRAA WLAQELLTTF ETELTELALK PGTGGVFVVR DATA SEQUENCE VDDEVVWDRR EQGFPEPTAV KRLVRDRVA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.291 175.328 -0.062 0.000 0.993 11 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 11 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 12 T N 0.251 114.798 114.554 -0.012 0.000 2.993 12 T HA 0.069 4.419 4.350 0.000 0.000 0.260 12 T C 0.063 174.543 174.700 -0.365 0.000 0.939 12 T CA 0.102 62.079 62.100 -0.205 0.000 0.886 12 T CB 0.435 69.118 68.868 -0.307 0.000 1.209 12 T HN 0.536 nan 8.240 nan 0.000 0.518 13 H N 1.297 120.370 119.070 0.005 0.000 2.533 13 H HA 0.620 5.176 4.556 0.000 0.000 0.343 13 H C -0.378 174.925 175.328 -0.041 0.000 1.160 13 H CA -0.532 55.499 56.048 -0.028 0.000 1.218 13 H CB 1.567 31.295 29.762 -0.057 0.000 1.566 13 H HN 0.175 nan 8.280 nan 0.000 0.522 14 R N 1.527 122.075 120.500 0.080 0.000 2.670 14 R HA 0.522 4.862 4.340 0.000 0.000 0.289 14 R C -1.523 174.775 176.300 -0.004 0.000 0.965 14 R CA -0.757 55.354 56.100 0.019 0.000 0.899 14 R CB 1.540 31.844 30.300 0.006 0.000 1.173 14 R HN 0.329 nan 8.270 nan 0.000 0.456 15 V N 3.428 123.325 119.914 -0.029 0.000 2.680 15 V HA 0.416 4.536 4.120 0.000 0.000 0.309 15 V C -0.644 175.423 176.094 -0.044 0.000 1.052 15 V CA -0.710 61.560 62.300 -0.051 0.000 0.908 15 V CB 1.891 33.668 31.823 -0.077 0.000 1.001 15 V HN 0.760 nan 8.190 nan 0.000 0.431 16 Q N 3.161 122.932 119.800 -0.048 0.000 2.359 16 Q HA 0.692 5.032 4.340 0.000 0.000 0.274 16 Q C -1.988 173.972 176.000 -0.066 0.000 1.074 16 Q CA -0.649 55.128 55.803 -0.043 0.000 0.810 16 Q CB 2.485 31.205 28.738 -0.029 0.000 1.342 16 Q HN 0.752 nan 8.270 nan 0.000 0.427 17 I N 2.929 123.456 120.570 -0.071 0.000 2.439 17 I HA 0.305 4.475 4.170 0.000 0.000 0.285 17 I C -0.734 175.331 176.117 -0.085 0.000 1.021 17 I CA -0.487 60.727 61.300 -0.143 0.000 1.091 17 I CB 1.975 39.870 38.000 -0.174 0.000 1.242 17 I HN 0.624 nan 8.210 nan 0.000 0.439 18 E N 7.389 127.496 120.200 -0.155 0.000 2.113 18 E HA 0.314 4.664 4.350 0.000 0.000 0.273 18 E C -1.641 174.876 176.600 -0.139 0.000 0.924 18 E CA -0.659 55.686 56.400 -0.092 0.000 0.764 18 E CB 0.979 30.629 29.700 -0.082 0.000 1.104 18 E HN 0.473 nan 8.360 nan 0.000 0.406 19 Y N 1.502 121.727 120.300 -0.125 0.000 2.446 19 Y HA 0.419 4.970 4.550 0.000 0.000 0.338 19 Y C -0.297 175.740 175.900 0.229 0.000 1.055 19 Y CA -2.213 55.948 58.100 0.101 0.000 1.101 19 Y CB 0.351 38.945 38.460 0.224 0.000 1.221 19 Y HN 0.412 nan 8.280 nan 0.000 0.460 20 C N 4.200 123.718 119.300 0.363 0.000 2.624 20 C HA 0.149 4.610 4.460 0.000 0.000 0.397 20 C C 1.877 176.853 174.990 -0.024 0.000 1.331 20 C CA 1.014 60.043 59.018 0.019 0.000 1.716 20 C CB -0.897 26.747 27.740 -0.160 0.000 2.452 20 C HN 1.161 nan 8.230 nan 0.000 0.586 21 T N 2.826 117.287 114.554 -0.155 0.000 2.777 21 T HA -0.121 4.229 4.350 0.000 0.000 0.266 21 T C 1.824 176.504 174.700 -0.032 0.000 1.040 21 T CA 1.825 63.894 62.100 -0.052 0.000 1.141 21 T CB -0.158 68.641 68.868 -0.115 0.000 0.868 21 T HN 0.896 nan 8.240 nan 0.000 0.444 22 Q N 0.392 120.130 119.800 -0.104 0.000 2.170 22 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 22 Q C 2.559 178.453 176.000 -0.178 0.000 0.976 22 Q CA 1.152 56.887 55.803 -0.113 0.000 0.858 22 Q CB -1.036 27.632 28.738 -0.117 0.000 0.907 22 Q HN 0.643 nan 8.270 nan 0.000 0.433 23 C N 1.034 120.124 119.300 -0.349 0.000 2.546 23 C HA 0.154 4.614 4.460 0.000 0.000 0.275 23 C C 0.609 175.358 174.990 -0.401 0.000 1.393 23 C CA -0.561 58.091 59.018 -0.610 0.000 1.703 23 C CB -1.057 25.764 27.740 -1.531 0.000 1.710 23 C HN 0.426 nan 8.230 nan 0.000 0.581 24 R N -0.597 119.847 120.500 -0.093 0.000 3.333 24 R HA -0.179 4.161 4.340 0.000 0.000 0.256 24 R C -0.362 176.140 176.300 0.337 0.000 1.010 24 R CA 0.637 56.805 56.100 0.113 0.000 0.680 24 R CB -2.009 28.345 30.300 0.091 0.000 1.102 24 R HN 0.632 nan 8.270 nan 0.000 0.440 25 W N -0.067 121.400 121.300 0.277 0.000 3.239 25 W HA 0.148 4.808 4.660 0.000 0.000 0.368 25 W C 1.729 178.400 176.519 0.254 0.000 1.154 25 W CA -0.744 56.790 57.345 0.316 0.000 1.860 25 W CB -0.428 29.298 29.460 0.444 0.000 1.094 25 W HN 0.206 nan 8.180 nan 0.000 0.643 26 L N 3.172 124.598 121.223 0.339 0.000 1.989 26 L HA -0.081 4.259 4.340 0.000 0.000 0.211 26 L C -0.095 176.747 176.870 -0.047 0.000 1.071 26 L CA 2.403 57.160 54.840 -0.138 0.000 0.749 26 L CB -1.710 40.368 42.059 0.031 0.000 0.890 26 L HN -0.269 nan 8.230 nan 0.000 0.431 27 P HA -0.255 nan 4.420 nan 0.000 0.216 27 P C 1.320 178.720 177.300 0.166 0.000 1.153 27 P CA 2.157 65.319 63.100 0.103 0.000 0.858 27 P CB -0.344 31.419 31.700 0.104 0.000 0.789 28 R N -0.171 120.458 120.500 0.214 0.000 2.153 28 R HA 0.169 4.509 4.340 0.000 0.000 0.218 28 R C 2.271 178.791 176.300 0.367 0.000 1.072 28 R CA 1.094 57.381 56.100 0.311 0.000 0.990 28 R CB -1.202 29.204 30.300 0.176 0.000 0.889 28 R HN 0.010 nan 8.270 nan 0.000 0.452 29 A N 1.874 124.852 122.820 0.263 0.000 1.873 29 A HA 0.071 4.391 4.320 0.000 0.000 0.215 29 A C 2.532 180.119 177.584 0.006 0.000 1.186 29 A CA 1.336 53.459 52.037 0.142 0.000 0.616 29 A CB -0.706 18.156 19.000 -0.230 0.000 0.823 29 A HN 0.484 nan 8.150 nan 0.000 0.442 30 A N -1.213 121.597 122.820 -0.017 0.000 1.902 30 A HA -0.167 4.153 4.320 0.000 0.000 0.217 30 A C 1.973 179.593 177.584 0.060 0.000 1.181 30 A CA 1.712 53.746 52.037 -0.005 0.000 0.623 30 A CB -0.926 18.078 19.000 0.006 0.000 0.818 30 A HN 0.931 nan 8.150 nan 0.000 0.443 31 W N 0.467 121.755 121.300 -0.019 0.000 2.354 31 W HA -0.154 4.506 4.660 0.000 0.000 0.315 31 W C 1.753 178.262 176.519 -0.016 0.000 1.206 31 W CA 1.665 59.003 57.345 -0.011 0.000 1.290 31 W CB -0.661 28.801 29.460 0.003 0.000 1.152 31 W HN 0.232 nan 8.180 nan 0.000 0.489 32 L N 0.883 121.768 121.223 -0.563 0.000 2.079 32 L HA -0.220 4.120 4.340 0.000 0.000 0.210 32 L C 2.526 179.128 176.870 -0.446 0.000 1.081 32 L CA 1.907 56.267 54.840 -0.800 0.000 0.752 32 L CB -1.089 40.723 42.059 -0.413 0.000 0.896 32 L HN 0.207 nan 8.230 nan 0.000 0.433 33 A N -0.901 121.772 122.820 -0.246 0.000 1.902 33 A HA -0.305 4.015 4.320 0.000 0.000 0.217 33 A C 2.169 179.661 177.584 -0.153 0.000 1.181 33 A CA 1.902 53.844 52.037 -0.159 0.000 0.623 33 A CB -0.542 18.398 19.000 -0.100 0.000 0.818 33 A HN 0.561 nan 8.150 nan 0.000 0.443 34 Q N -0.893 118.808 119.800 -0.165 0.000 2.079 34 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 34 Q C 1.960 177.859 176.000 -0.169 0.000 0.974 34 Q CA 1.337 57.067 55.803 -0.122 0.000 0.840 34 Q CB -0.064 28.638 28.738 -0.059 0.000 0.898 34 Q HN 0.644 nan 8.270 nan 0.000 0.430 35 E N 0.424 120.434 120.200 -0.316 0.000 2.031 35 E HA -0.190 4.160 4.350 0.000 0.000 0.193 35 E C 2.136 178.616 176.600 -0.200 0.000 0.994 35 E CA 1.043 57.258 56.400 -0.308 0.000 0.800 35 E CB -0.223 29.147 29.700 -0.549 0.000 0.752 35 E HN 0.423 nan 8.360 nan 0.000 0.447 36 L N 0.427 121.551 121.223 -0.166 0.000 2.093 36 L HA -0.136 4.205 4.340 0.000 0.000 0.208 36 L C 2.657 179.565 176.870 0.064 0.000 1.085 36 L CA 0.675 55.530 54.840 0.024 0.000 0.755 36 L CB -0.374 41.694 42.059 0.016 0.000 0.904 36 L HN 0.083 nan 8.230 nan 0.000 0.435 37 L N -0.822 120.386 121.223 -0.025 0.000 2.201 37 L HA -0.173 4.167 4.340 0.000 0.000 0.212 37 L C 2.673 179.517 176.870 -0.044 0.000 1.105 37 L CA 1.318 56.145 54.840 -0.022 0.000 0.775 37 L CB -0.384 41.648 42.059 -0.046 0.000 0.913 37 L HN 0.290 nan 8.230 nan 0.000 0.440 38 T N -2.013 112.493 114.554 -0.079 0.000 2.942 38 T HA -0.108 4.242 4.350 0.000 0.000 0.265 38 T C 1.753 176.362 174.700 -0.151 0.000 1.062 38 T CA 1.678 63.724 62.100 -0.091 0.000 1.139 38 T CB 0.065 68.883 68.868 -0.083 0.000 0.883 38 T HN 0.247 nan 8.240 nan 0.000 0.468 39 T N 0.470 114.872 114.554 -0.253 0.000 2.978 39 T HA 0.210 4.560 4.350 0.000 0.000 0.262 39 T C 0.461 174.759 174.700 -0.670 0.000 1.063 39 T CA 0.622 62.410 62.100 -0.521 0.000 1.140 39 T CB -0.139 68.258 68.868 -0.784 0.000 0.886 39 T HN 0.445 nan 8.240 nan 0.000 0.470 40 F N 1.252 121.171 119.950 -0.052 0.000 2.855 40 F HA 0.288 4.815 4.527 0.000 0.000 0.317 40 F C 1.505 177.276 175.800 -0.048 0.000 1.169 40 F CA -0.796 57.181 58.000 -0.039 0.000 1.299 40 F CB 0.009 38.981 39.000 -0.046 0.000 0.962 40 F HN 0.155 nan 8.300 nan 0.000 0.506 41 E N -0.621 119.608 120.200 0.048 0.000 2.160 41 E HA -0.238 4.112 4.350 0.000 0.000 0.195 41 E C 2.091 178.701 176.600 0.016 0.000 0.991 41 E CA 1.927 58.322 56.400 -0.008 0.000 0.810 41 E CB -0.579 29.118 29.700 -0.006 0.000 0.742 41 E HN 0.268 nan 8.360 nan 0.000 0.466 42 T N -1.460 113.167 114.554 0.121 0.000 3.067 42 T HA 0.028 4.378 4.350 0.000 0.000 0.261 42 T C 1.037 175.907 174.700 0.284 0.000 1.110 42 T CA 0.948 63.186 62.100 0.231 0.000 1.113 42 T CB -0.041 68.913 68.868 0.144 0.000 0.917 42 T HN 0.165 nan 8.240 nan 0.000 0.499 43 E N 0.101 120.429 120.200 0.214 0.000 2.473 43 E HA 0.399 4.749 4.350 0.000 0.000 0.204 43 E C -0.131 176.566 176.600 0.162 0.000 0.994 43 E CA 0.022 56.556 56.400 0.224 0.000 0.945 43 E CB 0.533 30.381 29.700 0.246 0.000 0.990 43 E HN 0.477 nan 8.360 nan 0.000 0.493 44 L N 0.672 121.913 121.223 0.030 0.000 2.295 44 L HA 0.305 4.645 4.340 0.000 0.000 0.285 44 L C 1.341 178.078 176.870 -0.222 0.000 1.035 44 L CA -0.247 54.562 54.840 -0.051 0.000 0.806 44 L CB 1.691 43.721 42.059 -0.049 0.000 1.214 44 L HN 0.003 nan 8.230 nan 0.000 0.426 45 T N 1.540 116.050 114.554 -0.074 0.000 2.942 45 T HA 0.003 4.353 4.350 0.000 0.000 0.265 45 T C 0.315 174.971 174.700 -0.075 0.000 1.062 45 T CA 0.979 63.059 62.100 -0.034 0.000 1.139 45 T CB 0.142 69.025 68.868 0.025 0.000 0.883 45 T HN 0.809 nan 8.240 nan 0.000 0.468 46 E N -0.860 119.298 120.200 -0.069 0.000 2.389 46 E HA 0.393 4.743 4.350 0.000 0.000 0.281 46 E C -1.954 174.620 176.600 -0.044 0.000 1.111 46 E CA -0.953 55.414 56.400 -0.055 0.000 0.869 46 E CB 0.365 30.049 29.700 -0.027 0.000 1.259 46 E HN 0.190 nan 8.360 nan 0.000 0.434 47 L N 1.454 122.653 121.223 -0.041 0.000 2.381 47 L HA 0.880 5.220 4.340 0.000 0.000 0.274 47 L C -1.364 175.489 176.870 -0.028 0.000 0.988 47 L CA -0.528 54.288 54.840 -0.039 0.000 0.824 47 L CB 1.540 43.570 42.059 -0.048 0.000 1.263 47 L HN 0.860 nan 8.230 nan 0.000 0.410 48 A N 5.626 128.433 122.820 -0.022 0.000 2.340 48 A HA 0.786 5.106 4.320 0.000 0.000 0.331 48 A C -1.248 176.340 177.584 0.007 0.000 1.140 48 A CA -0.604 51.430 52.037 -0.005 0.000 0.801 48 A CB 1.263 20.264 19.000 0.000 0.000 1.234 48 A HN 0.708 nan 8.150 nan 0.000 0.469 49 L N 1.910 123.157 121.223 0.041 0.000 2.287 49 L HA 0.477 4.817 4.340 0.000 0.000 0.287 49 L C 0.209 177.187 176.870 0.180 0.000 1.022 49 L CA -0.294 54.614 54.840 0.113 0.000 0.814 49 L CB 1.532 43.642 42.059 0.086 0.000 1.217 49 L HN 0.754 nan 8.230 nan 0.000 0.420 50 K N 5.556 126.055 120.400 0.165 0.000 2.367 50 K HA 0.476 4.797 4.320 0.000 0.000 0.263 50 K C -2.593 173.933 176.600 -0.124 0.000 1.000 50 K CA -1.759 54.556 56.287 0.047 0.000 0.891 50 K CB 1.674 34.168 32.500 -0.010 0.000 1.117 50 K HN 0.135 nan 8.250 nan 0.000 0.443 51 P HA 0.040 nan 4.420 nan 0.000 0.265 51 P C -0.529 176.534 177.300 -0.395 0.000 1.193 51 P CA 0.005 62.755 63.100 -0.585 0.000 0.765 51 P CB 1.129 32.677 31.700 -0.254 0.000 0.823 52 G N 1.557 110.085 108.800 -0.454 0.000 2.735 52 G HA2 0.457 4.417 3.960 0.000 0.000 0.301 52 G HA3 0.457 4.417 3.960 0.000 0.000 0.301 52 G C 0.399 175.207 174.900 -0.154 0.000 1.279 52 G CA -0.373 44.595 45.100 -0.219 0.000 1.019 52 G HN 0.326 nan 8.290 nan 0.000 0.497 53 T N -0.125 114.376 114.554 -0.088 0.000 3.407 53 T HA 0.330 4.680 4.350 0.000 0.000 0.204 53 T C 1.038 175.695 174.700 -0.073 0.000 0.879 53 T CA 0.999 63.059 62.100 -0.068 0.000 2.438 53 T CB -0.540 68.304 68.868 -0.040 0.000 1.594 53 T HN 0.817 nan 8.240 nan 0.000 0.353 54 G N -1.271 107.501 108.800 -0.047 0.000 2.544 54 G HA2 0.474 4.435 3.960 0.000 0.000 0.313 54 G HA3 0.474 4.435 3.960 0.000 0.000 0.313 54 G C 0.771 175.657 174.900 -0.022 0.000 1.316 54 G CA -0.019 45.042 45.100 -0.064 0.000 0.944 54 G HN 1.006 nan 8.290 nan 0.000 0.489 55 G N 0.439 109.187 108.800 -0.087 0.000 2.205 55 G HA2 -0.248 3.712 3.960 0.000 0.000 0.269 55 G HA3 -0.248 3.712 3.960 0.000 0.000 0.269 55 G C 0.564 175.679 174.900 0.359 0.000 0.977 55 G CA 0.583 45.720 45.100 0.062 0.000 0.652 55 G HN 1.299 nan 8.290 nan 0.000 0.539 56 V N 0.071 120.146 119.914 0.269 0.000 2.555 56 V HA 0.562 4.682 4.120 0.000 0.000 0.286 56 V C 0.043 176.446 176.094 0.516 0.000 1.044 56 V CA 0.422 62.907 62.300 0.309 0.000 1.026 56 V CB 1.179 33.080 31.823 0.129 0.000 0.981 56 V HN 0.407 nan 8.190 nan 0.000 0.480 57 F N 5.599 125.734 119.950 0.309 0.000 3.361 57 F HA 0.564 5.091 4.527 0.000 0.000 0.390 57 F C -0.721 175.191 175.800 0.186 0.000 1.251 57 F CA -0.483 57.671 58.000 0.257 0.000 1.260 57 F CB 1.390 40.473 39.000 0.138 0.000 1.847 57 F HN 0.380 nan 8.300 nan 0.000 0.673 58 V N 5.574 125.446 119.914 -0.071 0.000 2.823 58 V HA 0.855 4.975 4.120 0.000 0.000 0.312 58 V C -1.790 174.267 176.094 -0.062 0.000 1.072 58 V CA -0.517 61.812 62.300 0.048 0.000 0.937 58 V CB 2.262 34.123 31.823 0.065 0.000 1.013 58 V HN 0.284 nan 8.190 nan 0.000 0.430 59 V N 6.692 126.643 119.914 0.061 0.000 2.459 59 V HA 0.655 4.775 4.120 0.000 0.000 0.295 59 V C 0.054 176.161 176.094 0.022 0.000 1.029 59 V CA -0.613 61.688 62.300 0.003 0.000 0.874 59 V CB 1.647 33.486 31.823 0.026 0.000 0.985 59 V HN 0.956 nan 8.190 nan 0.000 0.438 60 R N 2.673 123.162 120.500 -0.019 0.000 2.670 60 R HA 0.802 5.142 4.340 0.000 0.000 0.289 60 R C -1.619 174.658 176.300 -0.037 0.000 0.965 60 R CA -0.610 55.480 56.100 -0.018 0.000 0.899 60 R CB 2.397 32.686 30.300 -0.018 0.000 1.173 60 R HN 0.530 nan 8.270 nan 0.000 0.456 61 V N 3.785 123.673 119.914 -0.042 0.000 2.407 61 V HA 0.158 4.279 4.120 0.000 0.000 0.291 61 V C -0.663 175.410 176.094 -0.035 0.000 1.018 61 V CA -0.690 61.571 62.300 -0.065 0.000 0.842 61 V CB 1.604 33.354 31.823 -0.121 0.000 0.996 61 V HN 0.882 nan 8.190 nan 0.000 0.426 62 D N 3.908 124.305 120.400 -0.005 0.000 2.705 62 D HA -0.189 4.451 4.640 0.000 0.000 0.240 62 D C 0.757 177.061 176.300 0.006 0.000 1.137 62 D CA 1.320 55.334 54.000 0.023 0.000 0.677 62 D CB -0.689 40.146 40.800 0.057 0.000 1.049 62 D HN 0.973 nan 8.370 nan 0.000 0.427 63 D N -1.564 118.834 120.400 -0.002 0.000 2.880 63 D HA -0.222 4.419 4.640 0.000 0.000 0.198 63 D C 0.071 176.367 176.300 -0.007 0.000 1.059 63 D CA 1.458 55.455 54.000 -0.005 0.000 1.019 63 D CB -0.582 40.217 40.800 -0.001 0.000 1.112 63 D HN 0.563 nan 8.370 nan 0.000 0.424 64 E N 0.770 120.964 120.200 -0.010 0.000 2.146 64 E HA 0.361 4.711 4.350 0.000 0.000 0.282 64 E C -0.100 176.495 176.600 -0.009 0.000 0.989 64 E CA -0.417 55.976 56.400 -0.011 0.000 0.799 64 E CB 2.578 32.268 29.700 -0.016 0.000 1.088 64 E HN -0.009 nan 8.360 nan 0.000 0.397 65 V N 5.208 125.121 119.914 -0.003 0.000 2.485 65 V HA -0.033 4.087 4.120 0.000 0.000 0.287 65 V C 0.438 176.541 176.094 0.016 0.000 1.022 65 V CA 0.548 62.854 62.300 0.010 0.000 1.067 65 V CB 0.821 32.649 31.823 0.009 0.000 0.967 65 V HN 0.635 nan 8.190 nan 0.000 0.479 66 V N 7.285 127.228 119.914 0.048 0.000 3.523 66 V HA 0.304 4.424 4.120 0.000 0.000 0.255 66 V C 0.256 176.457 176.094 0.179 0.000 1.226 66 V CA 0.140 62.485 62.300 0.075 0.000 1.092 66 V CB 0.615 32.472 31.823 0.057 0.000 0.817 66 V HN 0.864 nan 8.190 nan 0.000 0.458 67 W N 0.729 122.017 121.300 -0.020 0.000 3.211 67 W HA 0.453 5.113 4.660 0.000 0.000 0.335 67 W C -2.406 174.128 176.519 0.026 0.000 1.113 67 W CA -0.631 56.715 57.345 0.002 0.000 1.235 67 W CB 1.933 31.395 29.460 0.002 0.000 1.365 67 W HN 0.003 nan 8.180 nan 0.000 0.476 68 D N 4.921 125.245 120.400 -0.126 0.000 2.593 68 D HA 0.243 4.883 4.640 0.000 0.000 0.251 68 D C 1.041 177.352 176.300 0.019 0.000 1.140 68 D CA -0.269 53.757 54.000 0.043 0.000 0.855 68 D CB 2.143 42.929 40.800 -0.024 0.000 1.267 68 D HN 0.551 nan 8.370 nan 0.000 0.532 69 R N 2.744 123.413 120.500 0.281 0.000 2.097 69 R HA -0.194 4.146 4.340 0.000 0.000 0.236 69 R C 0.921 177.301 176.300 0.132 0.000 1.135 69 R CA 1.560 57.820 56.100 0.267 0.000 0.934 69 R CB 0.068 30.551 30.300 0.306 0.000 0.846 69 R HN 0.305 nan 8.270 nan 0.000 0.431 70 R N 0.282 120.857 120.500 0.125 0.000 4.054 70 R HA 0.038 4.378 4.340 0.000 0.000 0.227 70 R C 0.578 176.887 176.300 0.015 0.000 1.902 70 R CA 0.898 57.047 56.100 0.083 0.000 1.590 70 R CB -0.023 30.338 30.300 0.100 0.000 1.245 70 R HN 0.463 nan 8.270 nan 0.000 0.647 71 E N -0.230 119.943 120.200 -0.044 0.000 2.662 71 E HA 0.011 4.361 4.350 0.000 0.000 0.205 71 E C 0.738 177.220 176.600 -0.195 0.000 1.003 71 E CA 0.031 56.365 56.400 -0.110 0.000 1.685 71 E CB 0.325 29.944 29.700 -0.136 0.000 2.386 71 E HN 0.384 nan 8.360 nan 0.000 1.092 72 Q N 0.167 119.785 119.800 -0.304 0.000 2.103 72 Q HA 0.394 4.735 4.340 0.000 0.000 0.219 72 Q C 0.573 176.516 176.000 -0.095 0.000 0.784 72 Q CA -0.087 55.453 55.803 -0.439 0.000 1.014 72 Q CB 2.211 30.207 28.738 -1.237 0.000 1.183 72 Q HN 0.290 nan 8.270 nan 0.000 0.469 73 G N 2.320 111.161 108.800 0.068 0.000 2.645 73 G HA2 -0.334 3.626 3.960 0.000 0.000 0.239 73 G HA3 -0.334 3.626 3.960 0.000 0.000 0.239 73 G C -0.527 174.613 174.900 0.400 0.000 1.331 73 G CA -0.446 44.790 45.100 0.225 0.000 0.890 73 G HN 0.294 nan 8.290 nan 0.000 0.572 74 F N 3.742 123.786 119.950 0.156 0.000 2.629 74 F HA 0.416 4.943 4.527 0.000 0.000 0.377 74 F C -0.687 175.135 175.800 0.036 0.000 1.101 74 F CA -0.590 57.406 58.000 -0.006 0.000 1.301 74 F CB 0.657 39.600 39.000 -0.094 0.000 1.062 74 F HN 0.311 nan 8.300 nan 0.000 0.583 75 P HA -0.065 nan 4.420 nan 0.000 0.249 75 P C -0.531 176.268 177.300 -0.835 0.000 1.737 75 P CA 0.031 62.329 63.100 -1.337 0.000 1.128 75 P CB 0.121 31.106 31.700 -1.192 0.000 1.942 76 E N 4.976 124.970 120.200 -0.344 0.000 2.493 76 E HA -0.034 4.316 4.350 0.000 0.000 0.255 76 E C -1.042 175.494 176.600 -0.106 0.000 0.999 76 E CA -1.552 54.873 56.400 0.041 0.000 0.934 76 E CB 0.808 30.593 29.700 0.142 0.000 0.940 76 E HN 0.256 nan 8.360 nan 0.000 0.473 77 P HA -0.264 nan 4.420 nan 0.000 0.218 77 P C 1.171 178.431 177.300 -0.067 0.000 1.165 77 P CA 1.861 64.920 63.100 -0.069 0.000 0.922 77 P CB -0.039 31.719 31.700 0.096 0.000 0.794 78 T N 0.340 114.896 114.554 0.004 0.000 2.622 78 T HA -0.134 4.216 4.350 0.000 0.000 0.266 78 T C 2.147 176.862 174.700 0.024 0.000 1.047 78 T CA 2.128 64.238 62.100 0.018 0.000 1.159 78 T CB -1.184 67.709 68.868 0.042 0.000 0.863 78 T HN 0.182 nan 8.240 nan 0.000 0.422 79 A N 0.883 123.726 122.820 0.039 0.000 1.884 79 A HA -0.137 4.183 4.320 0.000 0.000 0.219 79 A C 2.609 180.250 177.584 0.094 0.000 1.197 79 A CA 2.151 54.257 52.037 0.115 0.000 0.637 79 A CB -1.327 17.808 19.000 0.226 0.000 0.827 79 A HN 0.372 nan 8.150 nan 0.000 0.450 80 V N -0.294 119.533 119.914 -0.146 0.000 2.515 80 V HA -0.177 3.943 4.120 0.000 0.000 0.250 80 V C 2.227 178.301 176.094 -0.032 0.000 1.058 80 V CA 2.530 64.726 62.300 -0.173 0.000 1.064 80 V CB -0.556 30.933 31.823 -0.556 0.000 0.675 80 V HN 0.592 nan 8.190 nan 0.000 0.461 81 K N -0.574 119.827 120.400 0.002 0.000 2.148 81 K HA -0.136 4.184 4.320 0.000 0.000 0.204 81 K C 2.345 179.063 176.600 0.197 0.000 1.050 81 K CA 1.287 57.666 56.287 0.153 0.000 0.942 81 K CB -0.098 32.468 32.500 0.108 0.000 0.724 81 K HN 0.331 nan 8.250 nan 0.000 0.446 82 R N 0.386 120.956 120.500 0.117 0.000 2.073 82 R HA -0.046 4.294 4.340 0.000 0.000 0.229 82 R C 1.952 178.298 176.300 0.077 0.000 1.120 82 R CA 0.843 57.008 56.100 0.107 0.000 0.967 82 R CB -0.083 30.270 30.300 0.089 0.000 0.862 82 R HN -0.001 nan 8.270 nan 0.000 0.436 83 L N -0.534 120.737 121.223 0.081 0.000 2.141 83 L HA -0.101 4.239 4.340 0.000 0.000 0.209 83 L C 2.004 178.858 176.870 -0.028 0.000 1.094 83 L CA 1.215 56.089 54.840 0.057 0.000 0.763 83 L CB -0.327 41.816 42.059 0.139 0.000 0.908 83 L HN 0.011 nan 8.230 nan 0.000 0.437 84 V N -0.715 119.151 119.914 -0.080 0.000 2.488 84 V HA -0.158 3.962 4.120 0.000 0.000 0.246 84 V C 2.706 178.541 176.094 -0.432 0.000 1.046 84 V CA 1.243 63.371 62.300 -0.287 0.000 1.053 84 V CB -0.570 31.003 31.823 -0.417 0.000 0.679 84 V HN 0.441 nan 8.190 nan 0.000 0.458 85 R N 0.542 120.908 120.500 -0.223 0.000 2.066 85 R HA -0.174 4.166 4.340 0.000 0.000 0.232 85 R C 1.923 178.175 176.300 -0.080 0.000 1.131 85 R CA 2.026 58.080 56.100 -0.076 0.000 0.955 85 R CB -0.587 29.858 30.300 0.242 0.000 0.851 85 R HN 0.472 nan 8.270 nan 0.000 0.432 86 D N 0.567 120.937 120.400 -0.050 0.000 2.172 86 D HA -0.183 4.457 4.640 0.000 0.000 0.196 86 D C 1.792 178.035 176.300 -0.095 0.000 0.999 86 D CA 1.076 55.048 54.000 -0.046 0.000 0.856 86 D CB -0.206 40.579 40.800 -0.025 0.000 0.934 86 D HN 0.144 nan 8.370 nan 0.000 0.453 87 R N 0.094 120.499 120.500 -0.159 0.000 2.307 87 R HA 0.069 4.410 4.340 0.000 0.000 0.199 87 R C 0.529 176.620 176.300 -0.347 0.000 1.000 87 R CA 0.172 56.142 56.100 -0.216 0.000 1.023 87 R CB 0.170 30.334 30.300 -0.228 0.000 0.908 87 R HN 0.138 nan 8.270 nan 0.000 0.473 88 V N 0.127 119.858 119.914 -0.305 0.000 2.793 88 V HA 0.312 4.432 4.120 0.000 0.000 0.361 88 V C 0.612 176.660 176.094 -0.077 0.000 1.298 88 V CA -0.615 61.507 62.300 -0.296 0.000 1.343 88 V CB 0.290 31.892 31.823 -0.369 0.000 1.410 88 V HN 0.179 nan 8.190 nan 0.000 0.656 89 A N 0.000 122.790 122.820 -0.050 0.000 2.254 89 A HA 0.000 4.320 4.320 0.000 0.000 0.244 89 A CA 0.000 52.041 52.037 0.006 0.000 0.836 89 A CB 0.000 19.002 19.000 0.004 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486