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 1i3d_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHFTEEDKAT ITSLWGKVNV EDAGGETLGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVLTS LGDAIKHLDD LKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VTVLAIHFGK EFTPEVQASW QKMVTAVASA LSSRYH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 2 H N -0.980 117.916 119.070 -0.290 0.000 3.184 2 H HA 0.548 5.106 4.556 0.003 0.000 0.317 2 H C -1.767 173.393 175.328 -0.281 0.000 1.065 2 H CA -0.783 55.136 56.048 -0.214 0.000 1.462 2 H CB 0.510 30.212 29.762 -0.101 0.000 2.037 2 H HN 0.411 nan 8.280 nan 0.000 0.431 3 F N 3.370 122.990 119.950 -0.549 0.000 2.396 3 F HA 0.319 4.848 4.527 0.003 0.000 0.343 3 F C 1.367 176.698 175.800 -0.783 0.000 1.104 3 F CA 0.121 57.819 58.000 -0.502 0.000 1.161 3 F CB 1.373 40.184 39.000 -0.314 0.000 1.146 3 F HN 0.603 nan 8.300 nan 0.000 0.522 4 T N -0.990 113.381 114.554 -0.306 0.000 2.816 4 T HA 0.146 4.497 4.350 0.003 0.000 0.282 4 T C 1.081 175.720 174.700 -0.101 0.000 0.993 4 T CA -0.787 61.193 62.100 -0.200 0.000 0.994 4 T CB 1.026 69.857 68.868 -0.062 0.000 1.025 4 T HN 0.554 nan 8.240 nan 0.000 0.529 5 E N 0.660 120.832 120.200 -0.046 0.000 2.110 5 E HA -0.128 4.224 4.350 0.003 0.000 0.193 5 E C 2.012 178.585 176.600 -0.046 0.000 0.988 5 E CA 1.387 57.764 56.400 -0.039 0.000 0.804 5 E CB -0.206 29.486 29.700 -0.013 0.000 0.745 5 E HN 0.753 nan 8.360 nan 0.000 0.458 6 E N 0.847 121.026 120.200 -0.035 0.000 2.072 6 E HA -0.132 4.220 4.350 0.003 0.000 0.191 6 E C 1.766 178.334 176.600 -0.053 0.000 0.985 6 E CA 0.978 57.358 56.400 -0.034 0.000 0.801 6 E CB -0.119 29.567 29.700 -0.023 0.000 0.750 6 E HN 0.185 nan 8.360 nan 0.000 0.452 7 D N 0.725 121.093 120.400 -0.054 0.000 2.106 7 D HA -0.174 4.468 4.640 0.003 0.000 0.191 7 D C 1.694 177.905 176.300 -0.148 0.000 0.997 7 D CA 1.223 55.185 54.000 -0.063 0.000 0.834 7 D CB -0.159 40.672 40.800 0.051 0.000 0.956 7 D HN 0.157 nan 8.370 nan 0.000 0.448 8 K N 0.622 120.934 120.400 -0.146 0.000 2.097 8 K HA -0.059 4.263 4.320 0.003 0.000 0.206 8 K C 2.156 178.657 176.600 -0.166 0.000 1.049 8 K CA 1.145 57.299 56.287 -0.222 0.000 0.933 8 K CB -0.085 32.307 32.500 -0.181 0.000 0.717 8 K HN 0.036 nan 8.250 nan 0.000 0.442 9 A N 0.829 123.590 122.820 -0.097 0.000 1.930 9 A HA -0.128 4.194 4.320 0.003 0.000 0.217 9 A C 2.217 179.780 177.584 -0.035 0.000 1.175 9 A CA 1.804 53.806 52.037 -0.057 0.000 0.627 9 A CB -0.752 18.227 19.000 -0.034 0.000 0.815 9 A HN 0.211 nan 8.150 nan 0.000 0.443 10 T N 0.133 114.657 114.554 -0.049 0.000 2.737 10 T HA -0.039 4.312 4.350 0.003 0.000 0.265 10 T C 1.795 176.518 174.700 0.039 0.000 1.038 10 T CA 1.445 63.547 62.100 0.004 0.000 1.144 10 T CB -0.348 68.507 68.868 -0.020 0.000 0.866 10 T HN 0.412 nan 8.240 nan 0.000 0.434 11 I N 0.916 121.380 120.570 -0.177 0.000 2.179 11 I HA -0.175 3.997 4.170 0.003 0.000 0.242 11 I C 2.707 178.855 176.117 0.051 0.000 1.088 11 I CA 1.156 62.259 61.300 -0.329 0.000 1.357 11 I CB -0.523 37.020 38.000 -0.761 0.000 1.051 11 I HN 0.236 nan 8.210 nan 0.000 0.409 12 T N -0.567 113.972 114.554 -0.025 0.000 2.737 12 T HA -0.188 4.164 4.350 0.003 0.000 0.265 12 T C 2.113 176.911 174.700 0.163 0.000 1.038 12 T CA 1.822 63.961 62.100 0.064 0.000 1.144 12 T CB -0.233 68.626 68.868 -0.016 0.000 0.866 12 T HN 0.289 nan 8.240 nan 0.000 0.434 13 S N 0.675 116.441 115.700 0.109 0.000 2.356 13 S HA -0.060 4.412 4.470 0.003 0.000 0.223 13 S C 1.991 176.662 174.600 0.118 0.000 1.032 13 S CA 0.870 59.129 58.200 0.098 0.000 1.005 13 S CB -0.457 62.778 63.200 0.057 0.000 0.867 13 S HN 0.281 nan 8.310 nan 0.000 0.449 14 L N 1.240 122.555 121.223 0.153 0.000 2.093 14 L HA 0.071 4.412 4.340 0.003 0.000 0.208 14 L C 2.065 179.027 176.870 0.153 0.000 1.085 14 L CA 1.676 56.513 54.840 -0.006 0.000 0.755 14 L CB -0.682 41.379 42.059 0.005 0.000 0.904 14 L HN 0.615 nan 8.230 nan 0.000 0.435 15 W N 0.046 121.472 121.300 0.211 0.000 2.402 15 W HA -0.100 4.562 4.660 0.003 0.000 0.286 15 W C 1.795 178.390 176.519 0.127 0.000 1.221 15 W CA 0.997 58.469 57.345 0.210 0.000 1.257 15 W CB -0.206 29.420 29.460 0.278 0.000 1.120 15 W HN 0.355 nan 8.180 nan 0.000 0.551 16 G N 0.760 109.665 108.800 0.175 0.000 2.535 16 G HA2 -0.247 3.714 3.960 0.003 0.000 0.218 16 G HA3 -0.247 3.714 3.960 0.003 0.000 0.218 16 G C 1.380 176.267 174.900 -0.021 0.000 1.122 16 G CA 0.506 45.635 45.100 0.048 0.000 0.769 16 G HN 0.273 nan 8.290 nan 0.000 0.549 17 K N -0.327 120.085 120.400 0.019 0.000 2.358 17 K HA 0.264 4.586 4.320 0.003 0.000 0.197 17 K C 0.006 176.611 176.600 0.007 0.000 1.025 17 K CA -0.290 56.045 56.287 0.080 0.000 1.104 17 K CB 1.327 33.989 32.500 0.270 0.000 0.855 17 K HN 0.109 nan 8.250 nan 0.000 0.531 18 V N 2.095 121.882 119.914 -0.212 0.000 2.686 18 V HA 0.055 4.177 4.120 0.003 0.000 0.295 18 V C -0.104 175.736 176.094 -0.422 0.000 1.057 18 V CA -0.883 61.189 62.300 -0.380 0.000 1.012 18 V CB 1.251 32.646 31.823 -0.713 0.000 1.006 18 V HN 0.205 nan 8.190 nan 0.000 0.477 19 N N 2.988 121.463 118.700 -0.375 0.000 2.469 19 N HA 0.190 4.932 4.740 0.003 0.000 0.239 19 N C -0.086 175.271 175.510 -0.255 0.000 1.053 19 N CA -0.407 52.480 53.050 -0.272 0.000 0.937 19 N CB 1.132 39.478 38.487 -0.235 0.000 1.163 19 N HN 0.385 nan 8.380 nan 0.000 0.509 20 V N 2.602 122.379 119.914 -0.227 0.000 3.351 20 V HA 0.129 4.251 4.120 0.003 0.000 0.364 20 V C 1.004 177.059 176.094 -0.065 0.000 1.219 20 V CA 0.220 62.444 62.300 -0.127 0.000 1.382 20 V CB -0.787 31.012 31.823 -0.041 0.000 1.203 20 V HN 0.689 nan 8.190 nan 0.000 0.448 21 E N 0.035 120.186 120.200 -0.083 0.000 2.536 21 E HA 0.085 4.436 4.350 0.003 0.000 0.220 21 E C 1.160 177.730 176.600 -0.049 0.000 0.876 21 E CA 0.536 56.909 56.400 -0.046 0.000 1.190 21 E CB 0.580 30.250 29.700 -0.050 0.000 1.191 21 E HN 0.477 nan 8.360 nan 0.000 0.557 22 D N -0.698 119.658 120.400 -0.072 0.000 2.504 22 D HA 0.209 4.851 4.640 0.003 0.000 0.276 22 D C 1.527 177.789 176.300 -0.064 0.000 1.073 22 D CA 0.832 54.797 54.000 -0.058 0.000 0.905 22 D CB 0.130 40.894 40.800 -0.060 0.000 1.350 22 D HN 0.168 nan 8.370 nan 0.000 0.496 23 A N 1.502 124.258 122.820 -0.107 0.000 1.908 23 A HA -0.058 4.264 4.320 0.003 0.000 0.218 23 A C 2.277 179.844 177.584 -0.029 0.000 1.181 23 A CA 2.311 54.283 52.037 -0.107 0.000 0.627 23 A CB -1.159 17.731 19.000 -0.183 0.000 0.818 23 A HN 0.267 nan 8.150 nan 0.000 0.445 24 G N -0.666 108.131 108.800 -0.006 0.000 2.421 24 G HA2 0.009 3.970 3.960 0.003 0.000 0.216 24 G HA3 0.009 3.970 3.960 0.003 0.000 0.216 24 G C 1.547 176.467 174.900 0.032 0.000 1.171 24 G CA 1.270 46.394 45.100 0.039 0.000 0.775 24 G HN 0.735 nan 8.290 nan 0.000 0.543 25 G N 0.426 109.236 108.800 0.016 0.000 2.422 25 G HA2 -0.103 3.859 3.960 0.003 0.000 0.218 25 G HA3 -0.103 3.859 3.960 0.003 0.000 0.218 25 G C 1.627 176.532 174.900 0.007 0.000 1.146 25 G CA 1.066 46.177 45.100 0.018 0.000 0.769 25 G HN 0.530 nan 8.290 nan 0.000 0.547 26 E N -0.219 119.980 120.200 -0.002 0.000 2.106 26 E HA -0.071 4.280 4.350 0.003 0.000 0.192 26 E C 2.726 179.326 176.600 -0.001 0.000 0.984 26 E CA 1.363 57.759 56.400 -0.007 0.000 0.806 26 E CB -0.077 29.616 29.700 -0.012 0.000 0.750 26 E HN 0.336 nan 8.360 nan 0.000 0.458 27 T N 1.362 115.924 114.554 0.013 0.000 2.770 27 T HA -0.099 4.253 4.350 0.003 0.000 0.263 27 T C 1.791 176.509 174.700 0.030 0.000 1.039 27 T CA 0.635 62.753 62.100 0.030 0.000 1.142 27 T CB -0.162 68.741 68.868 0.057 0.000 0.868 27 T HN 0.027 nan 8.240 nan 0.000 0.435 28 L N 1.564 122.804 121.223 0.028 0.000 2.093 28 L HA 0.200 4.542 4.340 0.003 0.000 0.208 28 L C 2.477 179.319 176.870 -0.046 0.000 1.085 28 L CA 1.786 56.623 54.840 -0.004 0.000 0.755 28 L CB -1.190 40.872 42.059 0.005 0.000 0.904 28 L HN 0.279 nan 8.230 nan 0.000 0.435 29 G N -0.805 107.979 108.800 -0.027 0.000 2.418 29 G HA2 -0.313 3.649 3.960 0.003 0.000 0.217 29 G HA3 -0.313 3.649 3.960 0.003 0.000 0.217 29 G C 1.828 176.702 174.900 -0.043 0.000 1.158 29 G CA 0.756 45.833 45.100 -0.037 0.000 0.771 29 G HN 0.416 nan 8.290 nan 0.000 0.545 30 R N -0.399 120.083 120.500 -0.030 0.000 2.092 30 R HA 0.033 4.374 4.340 0.003 0.000 0.231 30 R C 2.456 178.733 176.300 -0.040 0.000 1.119 30 R CA 1.162 57.238 56.100 -0.041 0.000 0.970 30 R CB -0.363 29.925 30.300 -0.021 0.000 0.864 30 R HN 0.350 nan 8.270 nan 0.000 0.440 31 L N 0.991 122.219 121.223 0.008 0.000 2.012 31 L HA -0.158 4.184 4.340 0.003 0.000 0.210 31 L C 1.923 178.781 176.870 -0.021 0.000 1.073 31 L CA 1.724 56.604 54.840 0.066 0.000 0.748 31 L CB -0.307 41.791 42.059 0.066 0.000 0.891 31 L HN 0.231 nan 8.230 nan 0.000 0.431 32 L N -1.772 119.414 121.223 -0.063 0.000 2.131 32 L HA -0.176 4.166 4.340 0.003 0.000 0.210 32 L C 2.311 179.114 176.870 -0.112 0.000 1.092 32 L CA 0.781 55.571 54.840 -0.083 0.000 0.759 32 L CB -0.602 41.405 42.059 -0.086 0.000 0.903 32 L HN 0.153 nan 8.230 nan 0.000 0.435 33 V N -1.037 118.806 119.914 -0.118 0.000 2.273 33 V HA -0.178 3.944 4.120 0.003 0.000 0.242 33 V C 2.339 178.300 176.094 -0.221 0.000 1.035 33 V CA 1.330 63.550 62.300 -0.134 0.000 1.013 33 V CB -0.088 31.671 31.823 -0.106 0.000 0.652 33 V HN 0.146 nan 8.190 nan 0.000 0.452 34 V N -1.359 118.362 119.914 -0.323 0.000 2.427 34 V HA -0.165 3.957 4.120 0.003 0.000 0.248 34 V C 0.814 176.378 176.094 -0.883 0.000 1.051 34 V CA 1.490 63.429 62.300 -0.602 0.000 1.048 34 V CB -0.637 30.714 31.823 -0.786 0.000 0.666 34 V HN 0.621 nan 8.190 nan 0.000 0.456 35 Y N -0.963 119.069 120.300 -0.448 0.000 2.837 35 Y HA 0.395 4.947 4.550 0.003 0.000 0.356 35 Y C -1.784 173.495 175.900 -1.036 0.000 1.035 35 Y CA -2.931 54.524 58.100 -1.075 0.000 1.165 35 Y CB 0.446 38.274 38.460 -1.054 0.000 1.147 35 Y HN 0.157 nan 8.280 nan 0.000 0.628 36 P HA -0.243 nan 4.420 nan 0.000 0.218 36 P C 1.290 178.581 177.300 -0.014 0.000 1.152 36 P CA 2.184 65.195 63.100 -0.147 0.000 0.857 36 P CB -0.056 31.653 31.700 0.014 0.000 0.787 37 W N -0.130 121.236 121.300 0.110 0.000 2.364 37 W HA -0.164 4.497 4.660 0.002 0.000 0.281 37 W C 1.697 178.285 176.519 0.115 0.000 1.219 37 W CA 1.561 58.954 57.345 0.080 0.000 1.220 37 W CB -2.661 26.840 29.460 0.068 0.000 1.127 37 W HN -0.033 nan 8.180 nan 0.000 0.556 38 T N -1.338 113.199 114.554 -0.028 0.000 2.929 38 T HA -0.212 4.140 4.350 0.003 0.000 0.271 38 T C 1.516 176.429 174.700 0.355 0.000 1.085 38 T CA 1.574 63.831 62.100 0.262 0.000 1.125 38 T CB -0.640 68.308 68.868 0.133 0.000 0.874 38 T HN 0.493 nan 8.240 nan 0.000 0.494 39 Q N 0.614 120.521 119.800 0.178 0.000 2.234 39 Q HA -0.095 4.247 4.340 0.003 0.000 0.206 39 Q C 2.408 178.469 176.000 0.102 0.000 0.980 39 Q CA 1.294 57.200 55.803 0.172 0.000 0.869 39 Q CB -0.318 28.466 28.738 0.076 0.000 0.912 39 Q HN 0.454 nan 8.270 nan 0.000 0.436 40 R N 0.754 121.246 120.500 -0.014 0.000 2.127 40 R HA -0.157 4.184 4.340 0.003 0.000 0.238 40 R C 1.283 177.355 176.300 -0.381 0.000 1.134 40 R CA 1.516 57.484 56.100 -0.221 0.000 0.975 40 R CB -0.433 29.659 30.300 -0.346 0.000 0.865 40 R HN 0.194 nan 8.270 nan 0.000 0.447 41 F N -1.133 118.688 119.950 -0.216 0.000 2.456 41 F HA 0.119 4.647 4.527 0.002 0.000 0.298 41 F C 0.590 175.917 175.800 -0.789 0.000 1.104 41 F CA 0.617 58.285 58.000 -0.553 0.000 1.435 41 F CB 0.067 38.587 39.000 -0.800 0.000 1.078 41 F HN -0.077 nan 8.300 nan 0.000 0.546 42 F N -0.835 119.007 119.950 -0.179 0.000 2.923 42 F HA 0.225 4.754 4.527 0.004 0.000 0.314 42 F C 1.198 176.847 175.800 -0.252 0.000 1.196 42 F CA -0.662 57.043 58.000 -0.492 0.000 1.320 42 F CB -0.496 37.979 39.000 -0.874 0.000 0.953 42 F HN -0.145 nan 8.300 nan 0.000 0.505 43 D N 0.161 120.551 120.400 -0.018 0.000 2.392 43 D HA -0.106 4.536 4.640 0.003 0.000 0.228 43 D C 2.054 178.420 176.300 0.110 0.000 1.003 43 D CA 1.054 55.079 54.000 0.041 0.000 0.917 43 D CB 0.268 41.065 40.800 -0.004 0.000 0.890 43 D HN 0.359 nan 8.370 nan 0.000 0.532 44 S N -1.003 114.809 115.700 0.187 0.000 2.535 44 S HA 0.018 4.490 4.470 0.003 0.000 0.214 44 S C 1.301 176.168 174.600 0.446 0.000 0.980 44 S CA -0.316 58.047 58.200 0.271 0.000 0.907 44 S CB -0.216 63.132 63.200 0.247 0.000 0.790 44 S HN -0.029 nan 8.310 nan 0.000 0.510 45 F N 2.769 122.772 119.950 0.090 0.000 2.797 45 F HA 0.484 5.012 4.527 0.001 0.000 0.302 45 F C 1.789 177.617 175.800 0.047 0.000 1.130 45 F CA -0.314 57.729 58.000 0.073 0.000 1.387 45 F CB -0.277 38.773 39.000 0.082 0.000 1.107 45 F HN 0.508 nan 8.300 nan 0.000 0.577 46 G N 0.588 109.523 108.800 0.225 0.000 2.416 46 G HA2 -0.229 3.733 3.960 0.003 0.000 0.203 46 G HA3 -0.229 3.733 3.960 0.003 0.000 0.203 46 G C -0.691 174.274 174.900 0.108 0.000 1.227 46 G CA -0.634 44.544 45.100 0.131 0.000 1.041 46 G HN 0.308 nan 8.290 nan 0.000 0.546 47 N N 0.529 119.273 118.700 0.075 0.000 2.458 47 N HA 0.548 5.290 4.740 0.003 0.000 0.270 47 N C 0.574 176.119 175.510 0.058 0.000 1.102 47 N CA -0.155 52.929 53.050 0.056 0.000 0.967 47 N CB 0.396 38.905 38.487 0.037 0.000 1.078 47 N HN 0.615 nan 8.380 nan 0.000 0.471 48 L N 2.467 123.720 121.223 0.051 0.000 3.347 48 L HA 0.201 4.543 4.340 0.003 0.000 0.306 48 L C 1.086 177.971 176.870 0.025 0.000 1.301 48 L CA -0.215 54.649 54.840 0.040 0.000 0.985 48 L CB 0.160 42.249 42.059 0.049 0.000 1.400 48 L HN 0.582 nan 8.230 nan 0.000 0.601 49 S N -1.638 114.075 115.700 0.022 0.000 2.527 49 S HA 0.090 4.562 4.470 0.003 0.000 0.222 49 S C 0.805 175.410 174.600 0.008 0.000 0.985 49 S CA 0.172 58.381 58.200 0.015 0.000 0.921 49 S CB -0.057 63.152 63.200 0.016 0.000 0.772 49 S HN 0.460 nan 8.310 nan 0.000 0.529 50 S N -0.937 114.765 115.700 0.003 0.000 2.638 50 S HA 0.827 5.299 4.470 0.003 0.000 0.274 50 S C 0.811 175.405 174.600 -0.011 0.000 1.157 50 S CA -0.501 57.696 58.200 -0.004 0.000 0.826 50 S CB 1.078 64.276 63.200 -0.003 0.000 1.139 50 S HN 0.273 nan 8.310 nan 0.000 0.474 51 A N 1.566 124.375 122.820 -0.019 0.000 1.883 51 A HA -0.038 4.284 4.320 0.003 0.000 0.217 51 A C 2.346 179.919 177.584 -0.018 0.000 1.186 51 A CA 2.438 54.460 52.037 -0.025 0.000 0.624 51 A CB -1.563 17.418 19.000 -0.033 0.000 0.822 51 A HN 1.034 nan 8.150 nan 0.000 0.444 52 S N -0.720 114.972 115.700 -0.014 0.000 2.370 52 S HA -0.073 4.399 4.470 0.003 0.000 0.226 52 S C 2.177 176.775 174.600 -0.005 0.000 1.033 52 S CA 1.593 59.787 58.200 -0.010 0.000 1.011 52 S CB -0.484 62.710 63.200 -0.009 0.000 0.852 52 S HN 0.839 nan 8.310 nan 0.000 0.457 53 A N 1.035 123.855 122.820 0.000 0.000 1.933 53 A HA -0.004 4.318 4.320 0.003 0.000 0.218 53 A C 2.074 179.666 177.584 0.013 0.000 1.175 53 A CA 1.405 53.447 52.037 0.009 0.000 0.628 53 A CB -0.638 18.370 19.000 0.013 0.000 0.814 53 A HN 0.613 nan 8.150 nan 0.000 0.444 54 I N -0.776 119.798 120.570 0.007 0.000 2.162 54 I HA -0.221 3.951 4.170 0.003 0.000 0.238 54 I C 2.316 178.436 176.117 0.004 0.000 1.076 54 I CA 1.105 62.410 61.300 0.008 0.000 1.353 54 I CB -0.312 37.681 38.000 -0.011 0.000 1.063 54 I HN 0.223 nan 8.210 nan 0.000 0.408 55 M N 0.298 119.894 119.600 -0.007 0.000 2.446 55 M HA -0.045 4.437 4.480 0.003 0.000 0.263 55 M C 1.932 178.230 176.300 -0.004 0.000 1.066 55 M CA 1.126 56.420 55.300 -0.009 0.000 1.087 55 M CB -1.555 31.035 32.600 -0.017 0.000 1.406 55 M HN 0.306 nan 8.290 nan 0.000 0.459 56 G N -0.310 108.490 108.800 -0.000 0.000 3.126 56 G HA2 -0.036 3.925 3.960 0.003 0.000 0.224 56 G HA3 -0.036 3.925 3.960 0.003 0.000 0.224 56 G C 0.503 175.406 174.900 0.004 0.000 1.142 56 G CA -0.299 44.801 45.100 -0.001 0.000 0.759 56 G HN 0.368 nan 8.290 nan 0.000 0.550 57 N N 1.568 120.276 118.700 0.014 0.000 2.442 57 N HA 0.119 4.861 4.740 0.003 0.000 0.265 57 N C -1.235 174.279 175.510 0.006 0.000 1.138 57 N CA -1.457 51.605 53.050 0.020 0.000 0.956 57 N CB 2.303 40.822 38.487 0.054 0.000 1.067 57 N HN -0.034 nan 8.380 nan 0.000 0.474 58 P HA -0.084 nan 4.420 nan 0.000 0.223 58 P C 0.476 177.740 177.300 -0.061 0.000 1.151 58 P CA 1.163 64.246 63.100 -0.029 0.000 0.787 58 P CB 0.522 32.203 31.700 -0.031 0.000 0.788 59 K N -0.437 119.896 120.400 -0.112 0.000 2.167 59 K HA 0.020 4.341 4.320 0.003 0.000 0.203 59 K C 2.105 178.592 176.600 -0.188 0.000 1.052 59 K CA 0.566 56.680 56.287 -0.290 0.000 0.956 59 K CB -0.373 31.767 32.500 -0.600 0.000 0.735 59 K HN -0.030 nan 8.250 nan 0.000 0.451 60 V N 2.048 121.980 119.914 0.031 0.000 2.307 60 V HA -0.249 3.872 4.120 0.003 0.000 0.245 60 V C 2.357 178.515 176.094 0.107 0.000 1.045 60 V CA 1.683 64.090 62.300 0.178 0.000 1.024 60 V CB -0.316 31.579 31.823 0.119 0.000 0.651 60 V HN 0.302 nan 8.190 nan 0.000 0.449 61 K N 0.224 120.651 120.400 0.043 0.000 2.057 61 K HA -0.143 4.178 4.320 0.003 0.000 0.206 61 K C 2.157 178.776 176.600 0.031 0.000 1.050 61 K CA 1.517 57.821 56.287 0.028 0.000 0.935 61 K CB -0.292 32.211 32.500 0.005 0.000 0.715 61 K HN 0.413 nan 8.250 nan 0.000 0.439 62 A N 0.148 122.978 122.820 0.017 0.000 1.930 62 A HA -0.189 4.133 4.320 0.003 0.000 0.217 62 A C 1.927 179.544 177.584 0.056 0.000 1.175 62 A CA 1.782 53.828 52.037 0.013 0.000 0.627 62 A CB -0.760 18.227 19.000 -0.022 0.000 0.815 62 A HN 0.560 nan 8.150 nan 0.000 0.443 63 H N -0.574 118.515 119.070 0.031 0.000 2.403 63 H HA 0.081 4.639 4.556 0.003 0.000 0.298 63 H C 2.128 177.545 175.328 0.148 0.000 1.059 63 H CA 1.513 57.646 56.048 0.143 0.000 1.363 63 H CB -0.439 29.534 29.762 0.352 0.000 1.410 63 H HN 0.334 nan 8.280 nan 0.000 0.528 64 G N 0.486 109.354 108.800 0.113 0.000 2.432 64 G HA2 -0.316 3.645 3.960 0.003 0.000 0.219 64 G HA3 -0.316 3.645 3.960 0.003 0.000 0.219 64 G C 1.674 176.586 174.900 0.020 0.000 1.135 64 G CA 0.804 45.939 45.100 0.058 0.000 0.767 64 G HN 0.454 nan 8.290 nan 0.000 0.550 65 K N 0.634 121.041 120.400 0.012 0.000 2.097 65 K HA -0.069 4.253 4.320 0.003 0.000 0.206 65 K C 2.398 179.009 176.600 0.017 0.000 1.049 65 K CA 1.228 57.526 56.287 0.018 0.000 0.933 65 K CB -0.153 32.353 32.500 0.011 0.000 0.717 65 K HN 0.242 nan 8.250 nan 0.000 0.442 66 K N 0.276 120.651 120.400 -0.042 0.000 2.026 66 K HA -0.109 4.213 4.320 0.003 0.000 0.208 66 K C 2.067 178.662 176.600 -0.008 0.000 1.048 66 K CA 1.577 57.838 56.287 -0.045 0.000 0.929 66 K CB -0.195 32.234 32.500 -0.119 0.000 0.713 66 K HN -0.038 nan 8.250 nan 0.000 0.439 67 V N 1.633 121.515 119.914 -0.053 0.000 2.252 67 V HA -0.259 3.862 4.120 0.003 0.000 0.249 67 V C 2.196 178.372 176.094 0.137 0.000 1.056 67 V CA 1.715 64.046 62.300 0.052 0.000 1.022 67 V CB -0.430 31.433 31.823 0.067 0.000 0.641 67 V HN 0.203 nan 8.190 nan 0.000 0.445 68 L N -0.380 120.946 121.223 0.171 0.000 2.291 68 L HA -0.069 4.272 4.340 0.003 0.000 0.214 68 L C 2.479 179.567 176.870 0.365 0.000 1.120 68 L CA 1.867 56.897 54.840 0.317 0.000 0.799 68 L CB -1.005 41.259 42.059 0.343 0.000 0.925 68 L HN 0.334 nan 8.230 nan 0.000 0.446 69 T N -1.835 112.851 114.554 0.220 0.000 2.857 69 T HA -0.115 4.237 4.350 0.003 0.000 0.266 69 T C 2.097 176.888 174.700 0.151 0.000 1.048 69 T CA 1.498 63.718 62.100 0.200 0.000 1.139 69 T CB -0.060 68.877 68.868 0.115 0.000 0.874 69 T HN 0.240 nan 8.240 nan 0.000 0.455 70 S N 1.183 116.955 115.700 0.120 0.000 2.402 70 S HA 0.034 4.506 4.470 0.003 0.000 0.229 70 S C 1.875 176.514 174.600 0.065 0.000 1.021 70 S CA 0.452 58.702 58.200 0.083 0.000 0.974 70 S CB -0.326 62.960 63.200 0.143 0.000 0.800 70 S HN 0.251 nan 8.310 nan 0.000 0.484 71 L N 1.873 123.166 121.223 0.117 0.000 2.109 71 L HA 0.106 4.448 4.340 0.003 0.000 0.207 71 L C 2.203 178.906 176.870 -0.279 0.000 1.086 71 L CA 1.609 56.456 54.840 0.013 0.000 0.760 71 L CB -1.090 40.959 42.059 -0.018 0.000 0.910 71 L HN 0.301 nan 8.230 nan 0.000 0.437 72 G N -1.150 107.559 108.800 -0.151 0.000 2.422 72 G HA2 -0.351 3.611 3.960 0.003 0.000 0.218 72 G HA3 -0.351 3.611 3.960 0.003 0.000 0.218 72 G C 1.298 176.134 174.900 -0.106 0.000 1.146 72 G CA 0.908 45.911 45.100 -0.161 0.000 0.769 72 G HN 0.499 nan 8.290 nan 0.000 0.547 73 D N 0.482 120.863 120.400 -0.032 0.000 2.144 73 D HA 0.062 4.703 4.640 0.003 0.000 0.200 73 D C 2.664 178.920 176.300 -0.073 0.000 0.978 73 D CA 1.263 55.243 54.000 -0.032 0.000 0.833 73 D CB -0.235 40.544 40.800 -0.034 0.000 0.961 73 D HN 0.230 nan 8.370 nan 0.000 0.470 74 A N 0.170 122.860 122.820 -0.217 0.000 2.019 74 A HA -0.097 4.225 4.320 0.003 0.000 0.219 74 A C 2.211 179.677 177.584 -0.196 0.000 1.164 74 A CA 0.794 52.659 52.037 -0.287 0.000 0.644 74 A CB -0.758 17.948 19.000 -0.489 0.000 0.805 74 A HN 0.413 nan 8.150 nan 0.000 0.449 75 I N -0.772 119.632 120.570 -0.276 0.000 3.083 75 I HA -0.173 3.999 4.170 0.003 0.000 0.273 75 I C 1.691 177.644 176.117 -0.272 0.000 1.297 75 I CA 0.948 62.042 61.300 -0.343 0.000 1.452 75 I CB -0.119 37.586 38.000 -0.491 0.000 1.078 75 I HN 0.303 nan 8.210 nan 0.000 0.484 76 K N -0.157 120.116 120.400 -0.212 0.000 2.459 76 K HA 0.044 4.366 4.320 0.003 0.000 0.193 76 K C 0.379 176.661 176.600 -0.530 0.000 1.030 76 K CA 0.624 56.716 56.287 -0.325 0.000 1.026 76 K CB 0.164 32.467 32.500 -0.328 0.000 0.809 76 K HN 0.456 nan 8.250 nan 0.000 0.504 77 H N 0.143 119.097 119.070 -0.193 0.000 2.676 77 H HA 0.148 4.706 4.556 0.004 0.000 0.238 77 H C 0.957 176.184 175.328 -0.168 0.000 1.276 77 H CA -0.143 55.806 56.048 -0.166 0.000 0.983 77 H CB 0.323 29.985 29.762 -0.167 0.000 2.000 77 H HN 0.017 nan 8.280 nan 0.000 0.584 78 L N -0.025 121.093 121.223 -0.176 0.000 2.187 78 L HA -0.158 4.184 4.340 0.003 0.000 0.213 78 L C 1.240 178.097 176.870 -0.023 0.000 1.100 78 L CA 1.250 55.932 54.840 -0.264 0.000 0.765 78 L CB -0.017 41.656 42.059 -0.643 0.000 0.904 78 L HN 0.161 nan 8.230 nan 0.000 0.437 79 D N -1.033 119.375 120.400 0.013 0.000 2.340 79 D HA -0.020 4.621 4.640 0.003 0.000 0.220 79 D C 0.245 176.598 176.300 0.089 0.000 1.039 79 D CA 0.665 54.721 54.000 0.092 0.000 0.866 79 D CB 0.261 41.096 40.800 0.059 0.000 0.913 79 D HN 0.158 nan 8.370 nan 0.000 0.523 80 D N 0.042 120.489 120.400 0.078 0.000 3.060 80 D HA 0.115 4.757 4.640 0.003 0.000 0.326 80 D C 1.273 177.596 176.300 0.038 0.000 1.253 80 D CA -0.169 53.867 54.000 0.061 0.000 0.737 80 D CB -0.067 40.760 40.800 0.045 0.000 1.260 80 D HN -0.058 nan 8.370 nan 0.000 0.542 81 L N 0.210 121.489 121.223 0.093 0.000 2.201 81 L HA -0.040 4.302 4.340 0.003 0.000 0.212 81 L C 2.403 179.376 176.870 0.173 0.000 1.105 81 L CA 0.804 55.728 54.840 0.140 0.000 0.775 81 L CB -0.079 42.136 42.059 0.260 0.000 0.913 81 L HN 0.165 nan 8.230 nan 0.000 0.440 82 K N 0.535 121.002 120.400 0.113 0.000 2.026 82 K HA -0.153 4.168 4.320 0.003 0.000 0.208 82 K C 2.034 178.664 176.600 0.050 0.000 1.048 82 K CA 1.573 57.912 56.287 0.087 0.000 0.929 82 K CB -0.280 32.254 32.500 0.057 0.000 0.713 82 K HN 0.297 nan 8.250 nan 0.000 0.439 83 G N -0.355 108.447 108.800 0.005 0.000 2.403 83 G HA2 -0.168 3.794 3.960 0.003 0.000 0.216 83 G HA3 -0.168 3.794 3.960 0.003 0.000 0.216 83 G C 1.353 176.192 174.900 -0.102 0.000 1.154 83 G CA 1.129 46.206 45.100 -0.038 0.000 0.784 83 G HN 0.342 nan 8.290 nan 0.000 0.538 84 T N 0.621 115.064 114.554 -0.184 0.000 2.867 84 T HA -0.014 4.338 4.350 0.003 0.000 0.268 84 T C 1.402 175.876 174.700 -0.376 0.000 1.057 84 T CA 0.603 62.476 62.100 -0.378 0.000 1.136 84 T CB -0.196 68.331 68.868 -0.568 0.000 0.874 84 T HN 0.207 nan 8.240 nan 0.000 0.466 85 F N 0.623 120.506 119.950 -0.112 0.000 2.641 85 F HA 0.548 5.076 4.527 0.002 0.000 0.302 85 F C 1.944 177.686 175.800 -0.097 0.000 1.098 85 F CA -1.169 56.765 58.000 -0.111 0.000 1.318 85 F CB -0.496 38.418 39.000 -0.143 0.000 1.035 85 F HN 0.071 nan 8.300 nan 0.000 0.551 86 A N -0.066 122.792 122.820 0.063 0.000 1.892 86 A HA -0.258 4.064 4.320 0.003 0.000 0.218 86 A C 2.370 179.968 177.584 0.023 0.000 1.188 86 A CA 1.998 54.050 52.037 0.026 0.000 0.631 86 A CB -0.613 18.385 19.000 -0.004 0.000 0.822 86 A HN 0.363 nan 8.150 nan 0.000 0.447 87 Q N -0.115 119.699 119.800 0.022 0.000 2.079 87 Q HA -0.099 4.243 4.340 0.003 0.000 0.200 87 Q C 2.008 178.047 176.000 0.064 0.000 0.974 87 Q CA 1.578 57.397 55.803 0.026 0.000 0.840 87 Q CB -0.286 28.459 28.738 0.012 0.000 0.898 87 Q HN 0.699 nan 8.270 nan 0.000 0.430 88 L N 0.551 121.849 121.223 0.126 0.000 2.275 88 L HA -0.098 4.243 4.340 0.003 0.000 0.215 88 L C 2.656 179.653 176.870 0.213 0.000 1.119 88 L CA 0.882 55.859 54.840 0.228 0.000 0.790 88 L CB -0.360 41.878 42.059 0.298 0.000 0.919 88 L HN 0.193 nan 8.230 nan 0.000 0.443 89 S N -0.123 115.610 115.700 0.054 0.000 2.368 89 S HA -0.237 4.235 4.470 0.003 0.000 0.224 89 S C 1.943 176.521 174.600 -0.038 0.000 1.029 89 S CA 1.512 59.678 58.200 -0.055 0.000 0.988 89 S CB -0.040 63.100 63.200 -0.101 0.000 0.838 89 S HN 0.468 nan 8.310 nan 0.000 0.462 90 E N 0.022 120.209 120.200 -0.023 0.000 2.085 90 E HA -0.186 4.166 4.350 0.003 0.000 0.194 90 E C 2.125 178.702 176.600 -0.039 0.000 0.994 90 E CA 1.430 57.802 56.400 -0.046 0.000 0.801 90 E CB -0.273 29.410 29.700 -0.028 0.000 0.743 90 E HN 0.484 nan 8.360 nan 0.000 0.453 91 L N 0.637 121.860 121.223 0.000 0.000 1.994 91 L HA -0.188 4.154 4.340 0.003 0.000 0.208 91 L C 2.067 178.884 176.870 -0.088 0.000 1.071 91 L CA 2.241 57.050 54.840 -0.051 0.000 0.745 91 L CB -0.729 41.291 42.059 -0.066 0.000 0.892 91 L HN 0.179 nan 8.230 nan 0.000 0.431 92 H N -1.714 117.360 119.070 0.008 0.000 2.389 92 H HA -0.102 4.457 4.556 0.005 0.000 0.299 92 H C 2.215 177.565 175.328 0.036 0.000 1.081 92 H CA 1.974 58.063 56.048 0.068 0.000 1.345 92 H CB -0.408 29.483 29.762 0.216 0.000 1.393 92 H HN 0.433 nan 8.280 nan 0.000 0.520 93 C N -0.259 119.027 119.300 -0.023 0.000 2.602 93 C HA -0.017 4.445 4.460 0.003 0.000 0.282 93 C C 2.282 177.178 174.990 -0.156 0.000 1.313 93 C CA 0.377 59.167 59.018 -0.379 0.000 1.699 93 C CB -0.094 27.045 27.740 -1.002 0.000 2.124 93 C HN 0.594 nan 8.230 nan 0.000 0.509 94 D N 0.924 121.225 120.400 -0.165 0.000 2.162 94 D HA -0.058 4.584 4.640 0.003 0.000 0.203 94 D C 2.037 178.204 176.300 -0.221 0.000 0.967 94 D CA 1.136 55.055 54.000 -0.135 0.000 0.840 94 D CB -0.162 40.578 40.800 -0.099 0.000 0.972 94 D HN 0.563 nan 8.370 nan 0.000 0.482 95 K N -0.121 120.184 120.400 -0.157 0.000 2.141 95 K HA 0.190 4.511 4.320 0.003 0.000 0.202 95 K C 2.051 178.560 176.600 -0.153 0.000 1.045 95 K CA 0.255 56.447 56.287 -0.158 0.000 0.971 95 K CB 0.312 32.752 32.500 -0.100 0.000 0.795 95 K HN -0.007 nan 8.250 nan 0.000 0.459 96 L N 0.170 121.350 121.223 -0.073 0.000 2.529 96 L HA 0.130 4.472 4.340 0.003 0.000 0.223 96 L C -0.216 176.778 176.870 0.207 0.000 1.113 96 L CA -0.034 54.819 54.840 0.022 0.000 0.861 96 L CB -0.210 41.829 42.059 -0.032 0.000 1.012 96 L HN 0.349 nan 8.230 nan 0.000 0.461 97 H N -0.545 118.622 119.070 0.162 0.000 2.770 97 H HA -0.114 4.444 4.556 0.004 0.000 0.309 97 H C -0.166 175.358 175.328 0.326 0.000 1.206 97 H CA 0.074 56.284 56.048 0.270 0.000 1.147 97 H CB -2.003 27.878 29.762 0.198 0.000 1.422 97 H HN -0.021 nan 8.280 nan 0.000 0.420 98 V N 1.236 121.331 119.914 0.303 0.000 2.555 98 V HA -0.008 4.114 4.120 0.003 0.000 0.286 98 V C 1.233 177.310 176.094 -0.028 0.000 1.044 98 V CA -0.271 61.985 62.300 -0.074 0.000 1.026 98 V CB 1.398 33.023 31.823 -0.330 0.000 0.981 98 V HN 0.352 nan 8.190 nan 0.000 0.480 99 D N 7.143 127.513 120.400 -0.051 0.000 2.450 99 D HA 0.055 4.697 4.640 0.003 0.000 0.247 99 D C -1.518 174.586 176.300 -0.328 0.000 1.162 99 D CA -1.575 52.353 54.000 -0.120 0.000 0.879 99 D CB 1.747 42.545 40.800 -0.003 0.000 1.163 99 D HN 0.236 nan 8.370 nan 0.000 0.472 100 P HA -0.149 nan 4.420 nan 0.000 0.218 100 P C 0.922 178.176 177.300 -0.078 0.000 1.146 100 P CA 0.934 63.989 63.100 -0.076 0.000 0.813 100 P CB 0.325 32.093 31.700 0.114 0.000 0.778 101 E N -0.424 119.722 120.200 -0.089 0.000 2.208 101 E HA -0.124 4.228 4.350 0.003 0.000 0.193 101 E C 1.654 178.215 176.600 -0.065 0.000 0.988 101 E CA 0.861 57.241 56.400 -0.033 0.000 0.828 101 E CB -0.892 28.796 29.700 -0.019 0.000 0.763 101 E HN 0.132 nan 8.360 nan 0.000 0.478 102 N N -0.238 118.346 118.700 -0.194 0.000 2.289 102 N HA -0.134 4.607 4.740 0.003 0.000 0.184 102 N C 1.171 176.578 175.510 -0.173 0.000 1.016 102 N CA 0.754 53.681 53.050 -0.204 0.000 0.872 102 N CB -0.243 38.069 38.487 -0.290 0.000 0.973 102 N HN 0.230 nan 8.380 nan 0.000 0.433 103 F N 1.690 121.621 119.950 -0.031 0.000 2.186 103 F HA -0.065 4.463 4.527 0.002 0.000 0.299 103 F C 2.381 178.159 175.800 -0.037 0.000 1.090 103 F CA 0.835 58.797 58.000 -0.065 0.000 1.307 103 F CB -0.474 38.471 39.000 -0.092 0.000 1.019 103 F HN 0.125 nan 8.300 nan 0.000 0.489 104 K N 0.212 120.707 120.400 0.159 0.000 2.167 104 K HA -0.108 4.214 4.320 0.003 0.000 0.203 104 K C 1.996 178.623 176.600 0.044 0.000 1.052 104 K CA 0.958 57.304 56.287 0.098 0.000 0.956 104 K CB -0.582 31.965 32.500 0.080 0.000 0.735 104 K HN 0.203 nan 8.250 nan 0.000 0.451 105 L N 1.444 122.658 121.223 -0.016 0.000 2.017 105 L HA -0.081 4.261 4.340 0.003 0.000 0.208 105 L C 2.177 179.019 176.870 -0.046 0.000 1.073 105 L CA 1.330 56.091 54.840 -0.132 0.000 0.745 105 L CB -0.676 41.231 42.059 -0.252 0.000 0.894 105 L HN 0.374 nan 8.230 nan 0.000 0.432 106 L N -0.386 120.851 121.223 0.022 0.000 2.093 106 L HA 0.018 4.360 4.340 0.003 0.000 0.208 106 L C 2.298 179.230 176.870 0.102 0.000 1.085 106 L CA 2.017 56.904 54.840 0.078 0.000 0.755 106 L CB -1.438 40.686 42.059 0.108 0.000 0.904 106 L HN 0.290 nan 8.230 nan 0.000 0.435 107 G N -0.587 108.278 108.800 0.108 0.000 2.418 107 G HA2 -0.292 3.669 3.960 0.003 0.000 0.217 107 G HA3 -0.292 3.669 3.960 0.003 0.000 0.217 107 G C 1.428 176.415 174.900 0.146 0.000 1.158 107 G CA 0.764 45.946 45.100 0.137 0.000 0.771 107 G HN 0.479 nan 8.290 nan 0.000 0.545 108 N N 0.340 119.112 118.700 0.120 0.000 2.309 108 N HA -0.074 4.668 4.740 0.003 0.000 0.182 108 N C 2.178 177.768 175.510 0.132 0.000 1.018 108 N CA 0.815 53.944 53.050 0.131 0.000 0.876 108 N CB -0.051 38.502 38.487 0.111 0.000 0.972 108 N HN 0.211 nan 8.380 nan 0.000 0.434 109 V N 1.221 121.213 119.914 0.129 0.000 2.591 109 V HA -0.091 4.031 4.120 0.003 0.000 0.249 109 V C 2.230 178.370 176.094 0.076 0.000 1.053 109 V CA 0.580 62.955 62.300 0.126 0.000 1.068 109 V CB -0.292 31.616 31.823 0.142 0.000 0.689 109 V HN 0.155 nan 8.190 nan 0.000 0.462 110 L N -0.089 121.187 121.223 0.089 0.000 2.141 110 L HA -0.074 4.268 4.340 0.003 0.000 0.209 110 L C 2.296 179.162 176.870 -0.007 0.000 1.094 110 L CA 1.800 56.677 54.840 0.062 0.000 0.763 110 L CB -0.414 41.720 42.059 0.126 0.000 0.908 110 L HN 0.117 nan 8.230 nan 0.000 0.437 111 V N -0.665 119.281 119.914 0.053 0.000 2.343 111 V HA -0.283 3.839 4.120 0.003 0.000 0.247 111 V C 2.459 178.479 176.094 -0.123 0.000 1.051 111 V CA 2.197 64.516 62.300 0.032 0.000 1.036 111 V CB -0.936 31.019 31.823 0.221 0.000 0.654 111 V HN 0.545 nan 8.190 nan 0.000 0.451 112 T N -0.172 114.363 114.554 -0.032 0.000 2.746 112 T HA -0.160 4.192 4.350 0.003 0.000 0.267 112 T C 1.937 176.566 174.700 -0.118 0.000 1.039 112 T CA 1.617 63.686 62.100 -0.052 0.000 1.142 112 T CB -0.215 68.660 68.868 0.011 0.000 0.866 112 T HN 0.281 nan 8.240 nan 0.000 0.444 113 V N 1.486 121.342 119.914 -0.097 0.000 2.427 113 V HA -0.084 4.038 4.120 0.003 0.000 0.248 113 V C 2.438 178.439 176.094 -0.154 0.000 1.051 113 V CA 1.342 63.586 62.300 -0.094 0.000 1.048 113 V CB -0.638 31.154 31.823 -0.053 0.000 0.666 113 V HN 0.452 nan 8.190 nan 0.000 0.456 114 L N 0.009 121.068 121.223 -0.274 0.000 2.093 114 L HA -0.125 4.217 4.340 0.003 0.000 0.208 114 L C 2.689 179.259 176.870 -0.499 0.000 1.085 114 L CA 1.447 56.083 54.840 -0.339 0.000 0.755 114 L CB -0.771 40.896 42.059 -0.652 0.000 0.904 114 L HN 0.359 nan 8.230 nan 0.000 0.435 115 A N 0.289 122.676 122.820 -0.721 0.000 1.930 115 A HA -0.132 4.190 4.320 0.003 0.000 0.217 115 A C 2.222 179.700 177.584 -0.177 0.000 1.175 115 A CA 1.209 52.947 52.037 -0.497 0.000 0.627 115 A CB -0.520 18.329 19.000 -0.251 0.000 0.815 115 A HN 0.317 nan 8.150 nan 0.000 0.443 116 I N -1.461 119.011 120.570 -0.163 0.000 2.179 116 I HA -0.257 3.915 4.170 0.003 0.000 0.242 116 I C 2.578 178.581 176.117 -0.190 0.000 1.088 116 I CA 1.455 62.672 61.300 -0.137 0.000 1.357 116 I CB -0.449 37.477 38.000 -0.123 0.000 1.051 116 I HN 0.419 nan 8.210 nan 0.000 0.409 117 H N -0.347 118.557 119.070 -0.277 0.000 2.403 117 H HA -0.032 4.526 4.556 0.003 0.000 0.298 117 H C 1.827 176.842 175.328 -0.522 0.000 1.059 117 H CA 1.536 57.312 56.048 -0.453 0.000 1.363 117 H CB 0.238 29.602 29.762 -0.663 0.000 1.410 117 H HN 0.264 nan 8.280 nan 0.000 0.528 118 F N -0.354 119.580 119.950 -0.026 0.000 2.731 118 F HA 0.194 4.723 4.527 0.003 0.000 0.298 118 F C 1.955 177.777 175.800 0.038 0.000 1.106 118 F CA 0.498 58.509 58.000 0.018 0.000 1.329 118 F CB 0.103 39.131 39.000 0.047 0.000 1.100 118 F HN 0.207 nan 8.300 nan 0.000 0.592 119 G N 1.386 110.272 108.800 0.143 0.000 2.634 119 G HA2 -0.467 3.495 3.960 0.003 0.000 0.309 119 G HA3 -0.467 3.495 3.960 0.003 0.000 0.309 119 G C 1.118 176.132 174.900 0.191 0.000 1.265 119 G CA 0.877 46.047 45.100 0.117 0.000 0.998 119 G HN 0.266 nan 8.290 nan 0.000 0.551 120 K N 1.053 121.534 120.400 0.135 0.000 2.360 120 K HA 0.049 4.370 4.320 0.003 0.000 0.201 120 K C 2.142 178.832 176.600 0.151 0.000 1.046 120 K CA 1.692 58.055 56.287 0.128 0.000 0.940 120 K CB -0.203 32.349 32.500 0.087 0.000 0.748 120 K HN 0.645 nan 8.250 nan 0.000 0.465 121 E N -0.247 120.068 120.200 0.192 0.000 2.204 121 E HA -0.111 4.240 4.350 0.003 0.000 0.194 121 E C -0.294 176.433 176.600 0.212 0.000 0.989 121 E CA 0.211 56.721 56.400 0.184 0.000 0.824 121 E CB 0.048 29.883 29.700 0.225 0.000 0.756 121 E HN 0.240 nan 8.360 nan 0.000 0.477 122 F N 2.683 122.687 119.950 0.089 0.000 2.661 122 F HA 0.068 4.597 4.527 0.003 0.000 0.356 122 F C 0.282 176.125 175.800 0.072 0.000 1.244 122 F CA -0.210 57.833 58.000 0.072 0.000 1.290 122 F CB -0.501 38.554 39.000 0.092 0.000 1.677 122 F HN -0.163 nan 8.300 nan 0.000 0.649 123 T N 1.286 115.813 114.554 -0.045 0.000 2.726 123 T HA 0.209 4.561 4.350 0.003 0.000 0.294 123 T C -1.578 173.039 174.700 -0.139 0.000 1.013 123 T CA -1.423 60.649 62.100 -0.046 0.000 0.996 123 T CB 0.972 69.824 68.868 -0.027 0.000 1.016 123 T HN 0.127 nan 8.240 nan 0.000 0.529 124 P HA -0.056 nan 4.420 nan 0.000 0.215 124 P C 1.433 178.675 177.300 -0.098 0.000 1.153 124 P CA 1.135 64.194 63.100 -0.070 0.000 0.853 124 P CB 0.041 31.730 31.700 -0.020 0.000 0.788 125 E N -0.843 119.311 120.200 -0.076 0.000 2.106 125 E HA -0.110 4.242 4.350 0.003 0.000 0.192 125 E C 1.957 178.499 176.600 -0.097 0.000 0.984 125 E CA 0.905 57.266 56.400 -0.066 0.000 0.806 125 E CB -0.630 29.046 29.700 -0.039 0.000 0.750 125 E HN 0.031 nan 8.360 nan 0.000 0.458 126 V N 1.367 121.190 119.914 -0.151 0.000 2.407 126 V HA -0.285 3.837 4.120 0.003 0.000 0.248 126 V C 2.457 178.379 176.094 -0.286 0.000 1.055 126 V CA 1.939 64.139 62.300 -0.166 0.000 1.049 126 V CB -0.404 31.301 31.823 -0.197 0.000 0.662 126 V HN 0.299 nan 8.190 nan 0.000 0.455 127 Q N -0.427 119.039 119.800 -0.557 0.000 2.167 127 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 127 Q C 2.252 178.223 176.000 -0.049 0.000 0.970 127 Q CA 1.534 57.046 55.803 -0.485 0.000 0.855 127 Q CB -0.187 28.323 28.738 -0.381 0.000 0.911 127 Q HN 0.648 nan 8.270 nan 0.000 0.438 128 A N 0.142 122.929 122.820 -0.056 0.000 1.902 128 A HA -0.177 4.145 4.320 0.003 0.000 0.217 128 A C 2.244 179.837 177.584 0.016 0.000 1.181 128 A CA 1.839 53.875 52.037 -0.002 0.000 0.623 128 A CB -0.644 18.344 19.000 -0.020 0.000 0.818 128 A HN 0.416 nan 8.150 nan 0.000 0.443 129 S N -1.553 114.142 115.700 -0.009 0.000 2.368 129 S HA -0.194 4.278 4.470 0.003 0.000 0.225 129 S C 1.539 176.097 174.600 -0.070 0.000 1.030 129 S CA 1.367 59.536 58.200 -0.051 0.000 0.999 129 S CB -0.477 62.651 63.200 -0.119 0.000 0.844 129 S HN 0.779 nan 8.310 nan 0.000 0.459 130 W N 1.978 123.314 121.300 0.059 0.000 2.467 130 W HA 0.025 4.687 4.660 0.002 0.000 0.275 130 W C 2.513 179.119 176.519 0.145 0.000 1.239 130 W CA 0.237 57.666 57.345 0.140 0.000 1.266 130 W CB -0.133 29.480 29.460 0.255 0.000 1.112 130 W HN 0.224 nan 8.180 nan 0.000 0.576 131 Q N 0.345 120.310 119.800 0.276 0.000 2.167 131 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 131 Q C 1.971 178.043 176.000 0.119 0.000 0.970 131 Q CA 1.249 57.167 55.803 0.191 0.000 0.855 131 Q CB -0.554 28.264 28.738 0.133 0.000 0.911 131 Q HN 0.398 nan 8.270 nan 0.000 0.438 132 K N 0.060 120.503 120.400 0.072 0.000 2.097 132 K HA -0.118 4.204 4.320 0.003 0.000 0.205 132 K C 2.060 178.710 176.600 0.084 0.000 1.050 132 K CA 0.982 57.264 56.287 -0.008 0.000 0.938 132 K CB 0.020 32.464 32.500 -0.092 0.000 0.718 132 K HN 0.030 nan 8.250 nan 0.000 0.442 133 M N 0.624 120.332 119.600 0.180 0.000 2.099 133 M HA -0.122 4.360 4.480 0.003 0.000 0.262 133 M C 1.726 178.129 176.300 0.171 0.000 1.067 133 M CA 1.465 56.888 55.300 0.205 0.000 1.124 133 M CB -0.224 32.322 32.600 -0.091 0.000 1.353 133 M HN -0.016 nan 8.290 nan 0.000 0.410 134 V N 0.058 120.089 119.914 0.195 0.000 2.282 134 V HA -0.353 3.768 4.120 0.003 0.000 0.249 134 V C 2.283 178.436 176.094 0.099 0.000 1.057 134 V CA 2.466 64.865 62.300 0.165 0.000 1.032 134 V CB -1.460 30.475 31.823 0.186 0.000 0.645 134 V HN 0.597 nan 8.190 nan 0.000 0.447 135 T N 0.134 114.737 114.554 0.082 0.000 2.708 135 T HA -0.174 4.178 4.350 0.003 0.000 0.266 135 T C 2.031 176.749 174.700 0.029 0.000 1.037 135 T CA 1.701 63.828 62.100 0.045 0.000 1.146 135 T CB -0.467 68.411 68.868 0.017 0.000 0.865 135 T HN 0.594 nan 8.240 nan 0.000 0.435 136 A N 0.793 123.638 122.820 0.042 0.000 1.933 136 A HA -0.039 4.283 4.320 0.003 0.000 0.218 136 A C 2.580 180.189 177.584 0.042 0.000 1.175 136 A CA 1.300 53.373 52.037 0.060 0.000 0.628 136 A CB -0.951 18.151 19.000 0.171 0.000 0.814 136 A HN 0.359 nan 8.150 nan 0.000 0.444 137 V N -0.204 119.719 119.914 0.015 0.000 2.307 137 V HA -0.225 3.896 4.120 0.003 0.000 0.245 137 V C 3.069 178.967 176.094 -0.326 0.000 1.045 137 V CA 1.871 64.062 62.300 -0.182 0.000 1.024 137 V CB -1.211 30.518 31.823 -0.157 0.000 0.651 137 V HN 0.611 nan 8.190 nan 0.000 0.449 138 A N -0.580 122.151 122.820 -0.149 0.000 1.908 138 A HA -0.263 4.059 4.320 0.003 0.000 0.218 138 A C 2.572 180.105 177.584 -0.084 0.000 1.181 138 A CA 2.397 54.383 52.037 -0.085 0.000 0.627 138 A CB -0.797 18.261 19.000 0.096 0.000 0.818 138 A HN 0.506 nan 8.150 nan 0.000 0.445 139 S N -0.522 115.162 115.700 -0.026 0.000 2.368 139 S HA 0.008 4.480 4.470 0.003 0.000 0.224 139 S C 2.170 176.761 174.600 -0.016 0.000 1.029 139 S CA 1.493 59.718 58.200 0.042 0.000 0.988 139 S CB -0.474 62.753 63.200 0.045 0.000 0.838 139 S HN 0.829 nan 8.310 nan 0.000 0.462 140 A N 1.180 123.942 122.820 -0.097 0.000 1.933 140 A HA 0.119 4.441 4.320 0.003 0.000 0.218 140 A C 2.193 179.628 177.584 -0.249 0.000 1.175 140 A CA 1.249 53.230 52.037 -0.092 0.000 0.628 140 A CB -0.669 18.364 19.000 0.054 0.000 0.814 140 A HN 0.580 nan 8.150 nan 0.000 0.444 141 L N 0.184 121.053 121.223 -0.592 0.000 2.240 141 L HA -0.071 4.271 4.340 0.003 0.000 0.211 141 L C 2.477 178.957 176.870 -0.650 0.000 1.106 141 L CA 1.273 55.588 54.840 -0.874 0.000 0.793 141 L CB -0.132 40.928 42.059 -1.664 0.000 0.927 141 L HN 0.571 nan 8.230 nan 0.000 0.446 142 S N -2.593 112.890 115.700 -0.362 0.000 2.575 142 S HA -0.034 4.438 4.470 0.003 0.000 0.215 142 S C 1.920 176.417 174.600 -0.171 0.000 0.966 142 S CA 0.448 58.651 58.200 0.006 0.000 0.911 142 S CB 0.371 63.766 63.200 0.326 0.000 0.780 142 S HN 0.226 nan 8.310 nan 0.000 0.514 143 S N 2.355 117.990 115.700 -0.109 0.000 2.374 143 S HA -0.127 4.345 4.470 0.003 0.000 0.227 143 S C 2.053 176.600 174.600 -0.089 0.000 1.037 143 S CA 0.963 59.146 58.200 -0.028 0.000 1.024 143 S CB -0.387 62.806 63.200 -0.011 0.000 0.861 143 S HN 0.472 nan 8.310 nan 0.000 0.456 144 R N -0.360 120.037 120.500 -0.171 0.000 2.293 144 R HA -0.011 4.330 4.340 0.003 0.000 0.219 144 R C 1.249 177.445 176.300 -0.173 0.000 1.091 144 R CA 0.811 56.804 56.100 -0.178 0.000 1.004 144 R CB -0.645 29.500 30.300 -0.258 0.000 0.865 144 R HN 0.579 nan 8.270 nan 0.000 0.469 145 Y N -1.258 118.918 120.300 -0.207 0.000 2.500 145 Y HA 0.108 4.659 4.550 0.003 0.000 0.270 145 Y C 0.727 176.528 175.900 -0.166 0.000 1.134 145 Y CA 0.134 58.092 58.100 -0.237 0.000 1.293 145 Y CB 0.173 38.418 38.460 -0.358 0.000 1.063 145 Y HN 0.148 nan 8.280 nan 0.000 0.534 146 H N 0.000 119.190 119.070 0.200 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.120 56.048 0.120 0.000 1.023 146 H CB 0.000 29.823 29.762 0.102 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496