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_F 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 0.000 175.375 175.328 0.079 0.000 0.993 11 H CA 0.000 56.125 56.048 0.128 0.000 1.023 11 H CB 0.000 29.801 29.762 0.066 0.000 1.292 12 T N 1.343 116.006 114.554 0.182 0.000 3.541 12 T HA 0.219 4.569 4.350 -0.000 0.000 0.309 12 T C -0.443 174.222 174.700 -0.057 0.000 0.973 12 T CA -0.353 61.778 62.100 0.051 0.000 0.993 12 T CB -0.416 68.440 68.868 -0.019 0.000 1.206 12 T HN 0.248 nan 8.240 nan 0.000 0.489 13 H N 1.678 120.762 119.070 0.024 0.000 2.707 13 H HA 0.373 4.929 4.556 0.000 0.000 0.359 13 H C 0.270 175.588 175.328 -0.017 0.000 1.113 13 H CA 0.037 56.078 56.048 -0.010 0.000 1.422 13 H CB 0.777 30.514 29.762 -0.042 0.000 1.443 13 H HN 0.205 nan 8.280 nan 0.000 0.591 14 R N 1.631 122.178 120.500 0.079 0.000 2.387 14 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 14 R C -0.906 175.404 176.300 0.016 0.000 0.958 14 R CA -0.741 55.379 56.100 0.034 0.000 0.846 14 R CB 1.906 32.212 30.300 0.011 0.000 1.147 14 R HN 0.236 nan 8.270 nan 0.000 0.447 15 V N 2.786 122.698 119.914 -0.003 0.000 2.667 15 V HA 0.381 4.501 4.120 -0.000 0.000 0.308 15 V C -0.322 175.757 176.094 -0.025 0.000 1.048 15 V CA -0.706 61.576 62.300 -0.029 0.000 0.928 15 V CB 1.903 33.693 31.823 -0.054 0.000 1.004 15 V HN 0.704 nan 8.190 nan 0.000 0.444 16 Q N 3.161 122.941 119.800 -0.032 0.000 2.359 16 Q HA 0.668 5.008 4.340 -0.000 0.000 0.274 16 Q C -1.974 173.993 176.000 -0.055 0.000 1.074 16 Q CA -0.641 55.143 55.803 -0.030 0.000 0.810 16 Q CB 2.432 31.159 28.738 -0.019 0.000 1.342 16 Q HN 0.745 nan 8.270 nan 0.000 0.427 17 I N 2.967 123.500 120.570 -0.061 0.000 2.410 17 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 17 I C -0.707 175.364 176.117 -0.077 0.000 1.009 17 I CA -0.489 60.731 61.300 -0.132 0.000 1.111 17 I CB 1.957 39.860 38.000 -0.162 0.000 1.262 17 I HN 0.622 nan 8.210 nan 0.000 0.443 18 E N 7.453 127.564 120.200 -0.148 0.000 2.092 18 E HA 0.311 4.661 4.350 -0.000 0.000 0.271 18 E C -1.635 174.876 176.600 -0.149 0.000 0.919 18 E CA -0.660 55.682 56.400 -0.096 0.000 0.760 18 E CB 0.964 30.614 29.700 -0.084 0.000 1.106 18 E HN 0.477 nan 8.360 nan 0.000 0.408 19 Y N 1.522 121.743 120.300 -0.132 0.000 2.409 19 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 19 Y C -0.280 175.755 175.900 0.225 0.000 1.033 19 Y CA -2.188 55.962 58.100 0.084 0.000 1.094 19 Y CB 0.360 38.941 38.460 0.201 0.000 1.210 19 Y HN 0.412 nan 8.280 nan 0.000 0.456 20 C N 4.266 123.784 119.300 0.364 0.000 2.657 20 C HA 0.137 4.597 4.460 -0.000 0.000 0.404 20 C C 1.886 176.868 174.990 -0.015 0.000 1.369 20 C CA 1.042 60.074 59.018 0.024 0.000 1.665 20 C CB -0.908 26.739 27.740 -0.155 0.000 2.453 20 C HN 1.163 nan 8.230 nan 0.000 0.599 21 T N 2.838 117.305 114.554 -0.146 0.000 2.777 21 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 21 T C 1.826 176.510 174.700 -0.027 0.000 1.040 21 T CA 1.833 63.909 62.100 -0.040 0.000 1.141 21 T CB -0.161 68.646 68.868 -0.102 0.000 0.868 21 T HN 0.897 nan 8.240 nan 0.000 0.444 22 Q N 0.403 120.143 119.800 -0.099 0.000 2.170 22 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 22 Q C 2.568 178.463 176.000 -0.175 0.000 0.976 22 Q CA 1.170 56.907 55.803 -0.110 0.000 0.858 22 Q CB -1.070 27.599 28.738 -0.114 0.000 0.907 22 Q HN 0.643 nan 8.270 nan 0.000 0.433 23 C N 0.995 120.088 119.300 -0.345 0.000 2.546 23 C HA 0.148 4.608 4.460 -0.000 0.000 0.275 23 C C 0.615 175.367 174.990 -0.398 0.000 1.393 23 C CA -0.552 58.103 59.018 -0.605 0.000 1.703 23 C CB -1.033 25.792 27.740 -1.525 0.000 1.710 23 C HN 0.429 nan 8.230 nan 0.000 0.581 24 R N -0.623 119.823 120.500 -0.091 0.000 3.333 24 R HA -0.180 4.160 4.340 -0.000 0.000 0.256 24 R C -0.358 176.142 176.300 0.332 0.000 1.010 24 R CA 0.636 56.803 56.100 0.112 0.000 0.680 24 R CB -2.016 28.338 30.300 0.090 0.000 1.102 24 R HN 0.628 nan 8.270 nan 0.000 0.440 25 W N -0.053 121.412 121.300 0.275 0.000 3.239 25 W HA 0.146 4.806 4.660 -0.000 0.000 0.368 25 W C 1.731 178.394 176.519 0.241 0.000 1.154 25 W CA -0.734 56.798 57.345 0.313 0.000 1.860 25 W CB -0.419 29.308 29.460 0.445 0.000 1.094 25 W HN 0.208 nan 8.180 nan 0.000 0.643 26 L N 3.134 124.547 121.223 0.317 0.000 1.989 26 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 26 L C -0.094 176.744 176.870 -0.054 0.000 1.071 26 L CA 2.403 57.150 54.840 -0.156 0.000 0.749 26 L CB -1.705 40.360 42.059 0.011 0.000 0.890 26 L HN -0.267 nan 8.230 nan 0.000 0.431 27 P HA -0.258 nan 4.420 nan 0.000 0.216 27 P C 1.371 178.772 177.300 0.169 0.000 1.153 27 P CA 2.169 65.332 63.100 0.104 0.000 0.858 27 P CB -0.355 31.410 31.700 0.108 0.000 0.789 28 R N -0.003 120.629 120.500 0.219 0.000 2.148 28 R HA 0.117 4.457 4.340 -0.000 0.000 0.223 28 R C 2.269 178.788 176.300 0.364 0.000 1.088 28 R CA 1.223 57.514 56.100 0.317 0.000 0.985 28 R CB -1.260 29.152 30.300 0.186 0.000 0.880 28 R HN 0.021 nan 8.270 nan 0.000 0.451 29 A N 1.783 124.759 122.820 0.261 0.000 1.898 29 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 29 A C 2.524 180.111 177.584 0.005 0.000 1.181 29 A CA 1.326 53.447 52.037 0.140 0.000 0.620 29 A CB -0.673 18.197 19.000 -0.218 0.000 0.819 29 A HN 0.497 nan 8.150 nan 0.000 0.442 30 A N -1.219 121.593 122.820 -0.012 0.000 1.933 30 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 30 A C 1.968 179.590 177.584 0.063 0.000 1.175 30 A CA 1.664 53.701 52.037 -0.001 0.000 0.628 30 A CB -0.907 18.099 19.000 0.009 0.000 0.814 30 A HN 0.927 nan 8.150 nan 0.000 0.444 31 W N 0.503 121.794 121.300 -0.015 0.000 2.354 31 W HA -0.157 4.503 4.660 -0.000 0.000 0.315 31 W C 1.740 178.252 176.519 -0.012 0.000 1.206 31 W CA 1.665 59.005 57.345 -0.008 0.000 1.290 31 W CB -0.656 28.807 29.460 0.005 0.000 1.152 31 W HN 0.232 nan 8.180 nan 0.000 0.489 32 L N 0.885 121.757 121.223 -0.585 0.000 2.079 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 32 L C 2.543 179.146 176.870 -0.445 0.000 1.081 32 L CA 1.945 56.298 54.840 -0.812 0.000 0.752 32 L CB -1.112 40.689 42.059 -0.429 0.000 0.896 32 L HN 0.204 nan 8.230 nan 0.000 0.433 33 A N -0.896 121.778 122.820 -0.242 0.000 1.908 33 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 33 A C 2.167 179.664 177.584 -0.144 0.000 1.181 33 A CA 1.935 53.882 52.037 -0.150 0.000 0.627 33 A CB -0.558 18.389 19.000 -0.089 0.000 0.818 33 A HN 0.566 nan 8.150 nan 0.000 0.445 34 Q N -0.886 118.820 119.800 -0.157 0.000 2.079 34 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 34 Q C 1.979 177.881 176.000 -0.162 0.000 0.974 34 Q CA 1.381 57.116 55.803 -0.113 0.000 0.840 34 Q CB -0.075 28.633 28.738 -0.049 0.000 0.898 34 Q HN 0.645 nan 8.270 nan 0.000 0.430 35 E N 0.433 120.445 120.200 -0.312 0.000 2.038 35 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 35 E C 2.138 178.621 176.600 -0.194 0.000 1.000 35 E CA 1.080 57.299 56.400 -0.301 0.000 0.803 35 E CB -0.256 29.120 29.700 -0.540 0.000 0.750 35 E HN 0.425 nan 8.360 nan 0.000 0.448 36 L N 0.402 121.529 121.223 -0.159 0.000 2.056 36 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 36 L C 2.666 179.580 176.870 0.074 0.000 1.078 36 L CA 0.695 55.553 54.840 0.031 0.000 0.749 36 L CB -0.384 41.687 42.059 0.020 0.000 0.901 36 L HN 0.083 nan 8.230 nan 0.000 0.433 37 L N -0.826 120.391 121.223 -0.009 0.000 2.201 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 37 L C 2.672 179.524 176.870 -0.030 0.000 1.105 37 L CA 1.310 56.152 54.840 0.003 0.000 0.775 37 L CB -0.382 41.667 42.059 -0.016 0.000 0.913 37 L HN 0.290 nan 8.230 nan 0.000 0.440 38 T N -2.053 112.457 114.554 -0.074 0.000 2.978 38 T HA -0.106 4.244 4.350 -0.000 0.000 0.262 38 T C 1.751 176.353 174.700 -0.164 0.000 1.063 38 T CA 1.671 63.714 62.100 -0.095 0.000 1.140 38 T CB 0.067 68.884 68.868 -0.085 0.000 0.886 38 T HN 0.243 nan 8.240 nan 0.000 0.470 39 T N 0.472 114.867 114.554 -0.265 0.000 3.009 39 T HA 0.217 4.567 4.350 -0.000 0.000 0.258 39 T C 0.451 174.726 174.700 -0.709 0.000 1.063 39 T CA 0.597 62.372 62.100 -0.542 0.000 1.139 39 T CB -0.137 68.258 68.868 -0.788 0.000 0.890 39 T HN 0.442 nan 8.240 nan 0.000 0.471 40 F N 1.322 121.226 119.950 -0.076 0.000 2.855 40 F HA 0.289 4.816 4.527 -0.000 0.000 0.317 40 F C 1.514 177.273 175.800 -0.068 0.000 1.169 40 F CA -0.790 57.164 58.000 -0.076 0.000 1.299 40 F CB -0.009 38.942 39.000 -0.082 0.000 0.962 40 F HN 0.162 nan 8.300 nan 0.000 0.506 41 E N -0.635 119.582 120.200 0.030 0.000 2.160 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 41 E C 2.093 178.685 176.600 -0.013 0.000 0.991 41 E CA 1.907 58.312 56.400 0.009 0.000 0.810 41 E CB -0.566 29.120 29.700 -0.023 0.000 0.742 41 E HN 0.268 nan 8.360 nan 0.000 0.466 42 T N -1.460 113.067 114.554 -0.046 0.000 3.088 42 T HA 0.030 4.380 4.350 -0.000 0.000 0.259 42 T C 1.027 175.603 174.700 -0.207 0.000 1.122 42 T CA 0.933 62.944 62.100 -0.148 0.000 1.095 42 T CB -0.040 68.740 68.868 -0.148 0.000 0.930 42 T HN 0.165 nan 8.240 nan 0.000 0.508 43 E N 0.098 120.286 120.200 -0.021 0.000 2.473 43 E HA 0.401 4.751 4.350 -0.000 0.000 0.204 43 E C -0.147 176.540 176.600 0.145 0.000 0.994 43 E CA 0.017 56.452 56.400 0.058 0.000 0.945 43 E CB 0.547 30.294 29.700 0.077 0.000 0.990 43 E HN 0.478 nan 8.360 nan 0.000 0.493 44 L N 0.637 121.922 121.223 0.104 0.000 2.295 44 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 44 L C 1.338 178.261 176.870 0.089 0.000 1.035 44 L CA -0.255 54.648 54.840 0.105 0.000 0.806 44 L CB 1.700 43.805 42.059 0.077 0.000 1.214 44 L HN -0.001 nan 8.230 nan 0.000 0.426 45 T N 1.489 116.094 114.554 0.085 0.000 2.942 45 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 45 T C 0.317 175.043 174.700 0.043 0.000 1.062 45 T CA 0.973 63.111 62.100 0.065 0.000 1.139 45 T CB 0.147 69.039 68.868 0.040 0.000 0.883 45 T HN 0.807 nan 8.240 nan 0.000 0.468 46 E N -0.845 119.377 120.200 0.037 0.000 2.389 46 E HA 0.401 4.751 4.350 -0.000 0.000 0.281 46 E C -1.955 174.655 176.600 0.017 0.000 1.111 46 E CA -0.963 55.451 56.400 0.024 0.000 0.869 46 E CB 0.416 30.126 29.700 0.018 0.000 1.259 46 E HN 0.191 nan 8.360 nan 0.000 0.434 47 L N 1.467 122.695 121.223 0.008 0.000 2.376 47 L HA 0.876 5.216 4.340 -0.000 0.000 0.275 47 L C -1.331 175.538 176.870 -0.003 0.000 0.987 47 L CA -0.508 54.330 54.840 -0.003 0.000 0.828 47 L CB 1.521 43.573 42.059 -0.011 0.000 1.249 47 L HN 0.863 nan 8.230 nan 0.000 0.409 48 A N 5.544 128.363 122.820 -0.002 0.000 2.337 48 A HA 0.809 5.129 4.320 -0.000 0.000 0.331 48 A C -1.272 176.323 177.584 0.018 0.000 1.137 48 A CA -0.612 51.431 52.037 0.010 0.000 0.807 48 A CB 1.298 20.305 19.000 0.012 0.000 1.250 48 A HN 0.706 nan 8.150 nan 0.000 0.468 49 L N 1.728 122.981 121.223 0.050 0.000 2.298 49 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 49 L C 0.121 177.100 176.870 0.183 0.000 1.013 49 L CA -0.300 54.612 54.840 0.120 0.000 0.824 49 L CB 1.611 43.727 42.059 0.096 0.000 1.221 49 L HN 0.759 nan 8.230 nan 0.000 0.418 50 K N 5.455 125.952 120.400 0.162 0.000 2.339 50 K HA 0.490 4.810 4.320 -0.000 0.000 0.264 50 K C -2.606 173.916 176.600 -0.129 0.000 0.986 50 K CA -1.751 54.562 56.287 0.044 0.000 0.866 50 K CB 1.738 34.232 32.500 -0.011 0.000 1.103 50 K HN 0.130 nan 8.250 nan 0.000 0.441 51 P HA 0.052 nan 4.420 nan 0.000 0.267 51 P C -0.551 176.514 177.300 -0.392 0.000 1.205 51 P CA -0.010 62.742 63.100 -0.580 0.000 0.765 51 P CB 1.167 32.720 31.700 -0.246 0.000 0.828 52 G N 1.653 110.181 108.800 -0.453 0.000 2.735 52 G HA2 0.456 4.416 3.960 -0.000 0.000 0.301 52 G HA3 0.456 4.416 3.960 -0.000 0.000 0.301 52 G C 0.404 175.212 174.900 -0.153 0.000 1.279 52 G CA -0.373 44.596 45.100 -0.219 0.000 1.019 52 G HN 0.322 nan 8.290 nan 0.000 0.497 53 T N -0.122 114.380 114.554 -0.087 0.000 3.374 53 T HA 0.327 4.677 4.350 -0.000 0.000 0.212 53 T C 1.039 175.697 174.700 -0.070 0.000 0.981 53 T CA 0.996 63.056 62.100 -0.066 0.000 2.269 53 T CB -0.544 68.301 68.868 -0.038 0.000 1.403 53 T HN 0.814 nan 8.240 nan 0.000 0.350 54 G N -1.255 107.518 108.800 -0.045 0.000 2.544 54 G HA2 0.475 4.435 3.960 -0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 -0.000 0.000 0.313 54 G C 0.764 175.652 174.900 -0.020 0.000 1.316 54 G CA -0.022 45.040 45.100 -0.062 0.000 0.944 54 G HN 1.018 nan 8.290 nan 0.000 0.489 55 G N 0.465 109.214 108.800 -0.085 0.000 2.205 55 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.269 55 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.269 55 G C 0.539 175.655 174.900 0.360 0.000 0.977 55 G CA 0.558 45.697 45.100 0.065 0.000 0.652 55 G HN 1.293 nan 8.290 nan 0.000 0.539 56 V N 0.104 120.181 119.914 0.271 0.000 2.508 56 V HA 0.568 4.688 4.120 -0.000 0.000 0.281 56 V C 0.023 176.424 176.094 0.511 0.000 1.041 56 V CA 0.366 62.852 62.300 0.309 0.000 1.016 56 V CB 1.158 33.058 31.823 0.129 0.000 0.984 56 V HN 0.392 nan 8.190 nan 0.000 0.478 57 F N 5.667 125.802 119.950 0.309 0.000 3.228 57 F HA 0.575 5.102 4.527 0.000 0.000 0.385 57 F C -0.718 175.192 175.800 0.184 0.000 1.247 57 F CA -0.488 57.663 58.000 0.252 0.000 1.211 57 F CB 1.424 40.501 39.000 0.128 0.000 1.719 57 F HN 0.380 nan 8.300 nan 0.000 0.630 58 V N 5.668 125.554 119.914 -0.047 0.000 2.823 58 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 58 V C -1.818 174.249 176.094 -0.044 0.000 1.072 58 V CA -0.518 61.824 62.300 0.069 0.000 0.937 58 V CB 2.267 34.135 31.823 0.075 0.000 1.013 58 V HN 0.287 nan 8.190 nan 0.000 0.430 59 V N 6.683 126.642 119.914 0.075 0.000 2.459 59 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 59 V C 0.054 176.167 176.094 0.032 0.000 1.029 59 V CA -0.615 61.693 62.300 0.013 0.000 0.874 59 V CB 1.662 33.502 31.823 0.029 0.000 0.985 59 V HN 0.958 nan 8.190 nan 0.000 0.438 60 R N 2.649 123.144 120.500 -0.008 0.000 2.670 60 R HA 0.803 5.143 4.340 -0.000 0.000 0.289 60 R C -1.626 174.662 176.300 -0.020 0.000 0.965 60 R CA -0.607 55.490 56.100 -0.004 0.000 0.899 60 R CB 2.388 32.684 30.300 -0.007 0.000 1.173 60 R HN 0.531 nan 8.270 nan 0.000 0.456 61 V N 3.837 123.740 119.914 -0.019 0.000 2.407 61 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 61 V C -0.674 175.420 176.094 -0.001 0.000 1.018 61 V CA -0.683 61.599 62.300 -0.030 0.000 0.842 61 V CB 1.576 33.356 31.823 -0.071 0.000 0.996 61 V HN 0.887 nan 8.190 nan 0.000 0.426 62 D N 3.856 124.266 120.400 0.016 0.000 2.705 62 D HA -0.187 4.453 4.640 -0.000 0.000 0.240 62 D C 0.742 177.048 176.300 0.009 0.000 1.137 62 D CA 1.317 55.331 54.000 0.024 0.000 0.677 62 D CB -0.696 40.136 40.800 0.053 0.000 1.049 62 D HN 0.975 nan 8.370 nan 0.000 0.427 63 D N -1.582 118.819 120.400 0.002 0.000 2.837 63 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 63 D C 0.067 176.367 176.300 0.000 0.000 1.033 63 D CA 1.439 55.438 54.000 -0.001 0.000 1.021 63 D CB -0.603 40.196 40.800 -0.002 0.000 1.101 63 D HN 0.560 nan 8.370 nan 0.000 0.431 64 E N 0.809 121.010 120.200 0.002 0.000 2.146 64 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 64 E C -0.088 176.515 176.600 0.005 0.000 0.989 64 E CA -0.419 55.983 56.400 0.002 0.000 0.799 64 E CB 2.583 32.284 29.700 0.002 0.000 1.088 64 E HN -0.007 nan 8.360 nan 0.000 0.397 65 V N 5.157 125.076 119.914 0.009 0.000 2.485 65 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 65 V C 0.440 176.552 176.094 0.029 0.000 1.022 65 V CA 0.575 62.888 62.300 0.021 0.000 1.067 65 V CB 0.832 32.666 31.823 0.018 0.000 0.967 65 V HN 0.634 nan 8.190 nan 0.000 0.479 66 V N 7.240 127.192 119.914 0.063 0.000 3.523 66 V HA 0.309 4.429 4.120 -0.000 0.000 0.255 66 V C 0.249 176.459 176.094 0.193 0.000 1.226 66 V CA 0.131 62.486 62.300 0.091 0.000 1.092 66 V CB 0.647 32.514 31.823 0.074 0.000 0.817 66 V HN 0.865 nan 8.190 nan 0.000 0.458 67 W N 0.696 121.989 121.300 -0.012 0.000 3.259 67 W HA 0.463 5.123 4.660 -0.000 0.000 0.331 67 W C -2.429 174.108 176.519 0.031 0.000 1.144 67 W CA -0.611 56.739 57.345 0.008 0.000 1.227 67 W CB 1.961 31.426 29.460 0.008 0.000 1.371 67 W HN 0.003 nan 8.180 nan 0.000 0.491 68 D N 4.904 125.235 120.400 -0.115 0.000 2.593 68 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 68 D C 1.018 177.327 176.300 0.015 0.000 1.140 68 D CA -0.274 53.755 54.000 0.049 0.000 0.855 68 D CB 2.174 42.963 40.800 -0.018 0.000 1.267 68 D HN 0.553 nan 8.370 nan 0.000 0.532 69 R N 2.739 123.404 120.500 0.276 0.000 2.103 69 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 69 R C 0.928 177.303 176.300 0.125 0.000 1.132 69 R CA 1.585 57.840 56.100 0.259 0.000 0.925 69 R CB 0.054 30.532 30.300 0.296 0.000 0.842 69 R HN 0.308 nan 8.270 nan 0.000 0.430 70 R N 0.330 120.904 120.500 0.124 0.000 3.441 70 R HA 0.028 4.368 4.340 -0.000 0.000 0.225 70 R C 0.585 176.894 176.300 0.015 0.000 1.756 70 R CA 0.957 57.106 56.100 0.082 0.000 1.504 70 R CB -0.062 30.298 30.300 0.101 0.000 1.183 70 R HN 0.481 nan 8.270 nan 0.000 0.567 71 E N -0.237 119.936 120.200 -0.045 0.000 2.662 71 E HA 0.007 4.357 4.350 -0.000 0.000 0.205 71 E C 0.704 177.186 176.600 -0.197 0.000 1.003 71 E CA 0.022 56.356 56.400 -0.109 0.000 1.685 71 E CB 0.329 29.949 29.700 -0.133 0.000 2.386 71 E HN 0.390 nan 8.360 nan 0.000 1.092 72 Q N 0.198 119.813 119.800 -0.307 0.000 2.103 72 Q HA 0.391 4.731 4.340 -0.000 0.000 0.219 72 Q C 0.587 176.517 176.000 -0.116 0.000 0.784 72 Q CA -0.107 55.425 55.803 -0.452 0.000 1.014 72 Q CB 2.185 30.172 28.738 -1.251 0.000 1.183 72 Q HN 0.289 nan 8.270 nan 0.000 0.469 73 G N 2.355 111.188 108.800 0.054 0.000 2.645 73 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.239 73 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.239 73 G C -0.487 174.649 174.900 0.393 0.000 1.331 73 G CA -0.426 44.803 45.100 0.215 0.000 0.890 73 G HN 0.307 nan 8.290 nan 0.000 0.572 74 F N 3.620 123.663 119.950 0.155 0.000 2.629 74 F HA 0.400 4.927 4.527 -0.000 0.000 0.377 74 F C -0.664 175.163 175.800 0.045 0.000 1.101 74 F CA -0.482 57.517 58.000 -0.002 0.000 1.301 74 F CB 0.640 39.588 39.000 -0.086 0.000 1.062 74 F HN 0.309 nan 8.300 nan 0.000 0.583 75 P HA -0.060 nan 4.420 nan 0.000 0.249 75 P C -0.529 176.290 177.300 -0.801 0.000 1.737 75 P CA 0.012 62.331 63.100 -1.302 0.000 1.128 75 P CB 0.130 31.114 31.700 -1.194 0.000 1.942 76 E N 4.877 124.892 120.200 -0.308 0.000 2.493 76 E HA -0.041 4.309 4.350 -0.000 0.000 0.255 76 E C -1.040 175.504 176.600 -0.094 0.000 0.999 76 E CA -1.486 54.952 56.400 0.063 0.000 0.934 76 E CB 0.805 30.597 29.700 0.152 0.000 0.940 76 E HN 0.256 nan 8.360 nan 0.000 0.473 77 P HA -0.261 nan 4.420 nan 0.000 0.218 77 P C 1.170 178.432 177.300 -0.063 0.000 1.165 77 P CA 1.861 64.926 63.100 -0.058 0.000 0.922 77 P CB -0.047 31.719 31.700 0.111 0.000 0.794 78 T N 0.391 114.949 114.554 0.006 0.000 2.622 78 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 78 T C 2.152 176.867 174.700 0.025 0.000 1.047 78 T CA 2.141 64.252 62.100 0.018 0.000 1.159 78 T CB -1.198 67.695 68.868 0.042 0.000 0.863 78 T HN 0.182 nan 8.240 nan 0.000 0.422 79 A N 0.867 123.712 122.820 0.041 0.000 1.884 79 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 79 A C 2.613 180.253 177.584 0.094 0.000 1.197 79 A CA 2.145 54.253 52.037 0.118 0.000 0.637 79 A CB -1.319 17.822 19.000 0.235 0.000 0.827 79 A HN 0.374 nan 8.150 nan 0.000 0.450 80 V N -0.308 119.517 119.914 -0.148 0.000 2.548 80 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 80 V C 2.216 178.288 176.094 -0.036 0.000 1.055 80 V CA 2.506 64.698 62.300 -0.179 0.000 1.065 80 V CB -0.554 30.927 31.823 -0.570 0.000 0.681 80 V HN 0.590 nan 8.190 nan 0.000 0.462 81 K N -0.552 119.847 120.400 -0.001 0.000 2.148 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 81 K C 2.343 179.057 176.600 0.190 0.000 1.050 81 K CA 1.279 57.656 56.287 0.150 0.000 0.942 81 K CB -0.097 32.468 32.500 0.108 0.000 0.724 81 K HN 0.332 nan 8.250 nan 0.000 0.446 82 R N 0.368 120.936 120.500 0.114 0.000 2.090 82 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 82 R C 1.931 178.277 176.300 0.076 0.000 1.110 82 R CA 0.814 56.977 56.100 0.104 0.000 0.973 82 R CB -0.054 30.299 30.300 0.087 0.000 0.869 82 R HN -0.002 nan 8.270 nan 0.000 0.440 83 L N -0.552 120.721 121.223 0.082 0.000 2.141 83 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 83 L C 1.991 178.849 176.870 -0.020 0.000 1.094 83 L CA 1.181 56.058 54.840 0.063 0.000 0.763 83 L CB -0.303 41.843 42.059 0.146 0.000 0.908 83 L HN 0.006 nan 8.230 nan 0.000 0.437 84 V N -0.694 119.174 119.914 -0.077 0.000 2.453 84 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 84 V C 2.702 178.537 176.094 -0.431 0.000 1.048 84 V CA 1.247 63.377 62.300 -0.285 0.000 1.049 84 V CB -0.575 30.994 31.823 -0.423 0.000 0.672 84 V HN 0.441 nan 8.190 nan 0.000 0.457 85 R N 0.345 120.709 120.500 -0.227 0.000 2.092 85 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 85 R C 1.813 178.058 176.300 -0.091 0.000 1.119 85 R CA 1.717 57.762 56.100 -0.091 0.000 0.970 85 R CB -0.480 29.945 30.300 0.209 0.000 0.864 85 R HN 0.450 nan 8.270 nan 0.000 0.440 86 D N 0.305 120.671 120.400 -0.058 0.000 2.265 86 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 86 D C 1.333 177.591 176.300 -0.070 0.000 0.977 86 D CA 0.866 54.842 54.000 -0.040 0.000 0.871 86 D CB 0.090 40.883 40.800 -0.012 0.000 0.925 86 D HN 0.162 nan 8.370 nan 0.000 0.485 87 R N -0.192 120.231 120.500 -0.128 0.000 2.397 87 R HA 0.171 4.511 4.340 -0.000 0.000 0.241 87 R C 0.637 176.800 176.300 -0.229 0.000 0.914 87 R CA 0.143 56.165 56.100 -0.131 0.000 1.071 87 R CB 1.146 31.375 30.300 -0.119 0.000 1.116 87 R HN 0.057 nan 8.270 nan 0.000 0.524 88 V N -0.874 118.852 119.914 -0.312 0.000 3.265 88 V HA 0.519 4.639 4.120 -0.000 0.000 0.346 88 V C -0.056 175.895 176.094 -0.239 0.000 1.447 88 V CA 0.135 62.138 62.300 -0.496 0.000 1.179 88 V CB 0.508 31.905 31.823 -0.710 0.000 1.103 88 V HN 0.242 nan 8.190 nan 0.000 0.530 89 A N 0.000 122.751 122.820 -0.115 0.000 2.254 89 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 89 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 89 A CB 0.000 19.010 19.000 0.016 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486