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 2zua_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEHERTFVMV KPDGVQRGLI GDIVSRFEDR GLKMVGGKFM QIDQELAEEH DATA SEQUENCE YGEHEDKPFF DGLVDFITSG PVFAMVWEGQ DATRQVRTMM GETDPAESAP DATA SEQUENCE GTIRGDYGLD LGRNVIHGSD HEDEGANERE IELFFDEDEL VDWDQIDSSW DATA SEQUENCE LYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.460 174.600 -0.233 0.000 1.055 2 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 2 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 3 E N -0.083 119.878 120.200 -0.398 0.000 5.229 3 E HA -0.367 3.944 4.350 -0.065 0.000 0.167 3 E C 0.325 176.533 176.600 -0.653 0.000 1.240 3 E CA 2.167 58.107 56.400 -0.767 0.000 2.124 3 E CB -1.158 27.958 29.700 -0.973 0.000 1.848 3 E HN 0.734 nan 8.360 nan 0.000 0.388 4 H N 0.103 119.068 119.070 -0.175 0.000 2.672 4 H HA 0.276 4.793 4.556 -0.065 0.000 0.277 4 H C 0.304 175.591 175.328 -0.069 0.000 1.074 4 H CA 0.238 56.218 56.048 -0.113 0.000 1.173 4 H CB 0.440 30.141 29.762 -0.101 0.000 1.558 4 H HN 0.216 nan 8.280 nan 0.000 0.539 5 E N 2.244 122.447 120.200 0.005 0.000 2.534 5 E HA -0.042 4.269 4.350 -0.065 0.000 0.264 5 E C -0.289 176.328 176.600 0.028 0.000 0.981 5 E CA 0.163 56.571 56.400 0.014 0.000 0.948 5 E CB 0.620 30.318 29.700 -0.004 0.000 0.934 5 E HN 0.366 nan 8.360 nan 0.000 0.459 6 R N 2.349 122.869 120.500 0.034 0.000 2.807 6 R HA 0.480 4.781 4.340 -0.065 0.000 0.276 6 R C -0.888 175.443 176.300 0.051 0.000 0.979 6 R CA -0.892 55.229 56.100 0.035 0.000 0.928 6 R CB 2.315 32.623 30.300 0.014 0.000 1.191 6 R HN 0.479 nan 8.270 nan 0.000 0.471 7 T N 1.296 115.885 114.554 0.058 0.000 2.909 7 T HA 0.428 4.739 4.350 -0.065 0.000 0.299 7 T C -1.672 173.091 174.700 0.106 0.000 1.073 7 T CA -0.582 61.565 62.100 0.078 0.000 0.999 7 T CB 0.916 69.803 68.868 0.032 0.000 1.098 7 T HN 0.376 nan 8.240 nan 0.000 0.477 8 F N 5.578 125.530 119.950 0.003 0.000 2.404 8 F HA 0.710 5.200 4.527 -0.061 0.000 0.345 8 F C -0.969 174.821 175.800 -0.017 0.000 1.110 8 F CA -0.341 57.655 58.000 -0.006 0.000 1.130 8 F CB 0.668 39.683 39.000 0.025 0.000 1.129 8 F HN 0.309 nan 8.300 nan 0.000 0.500 9 V N 7.376 126.805 119.914 -0.808 0.000 2.841 9 V HA 0.563 4.644 4.120 -0.065 0.000 0.310 9 V C -0.499 175.116 176.094 -0.798 0.000 1.090 9 V CA -0.936 60.988 62.300 -0.627 0.000 0.930 9 V CB 1.817 33.505 31.823 -0.225 0.000 1.014 9 V HN 0.868 nan 8.190 nan 0.000 0.425 10 M N 2.290 121.582 119.600 -0.514 0.000 2.433 10 M HA 0.795 5.236 4.480 -0.065 0.000 0.290 10 M C -1.377 174.923 176.300 -0.000 0.000 1.173 10 M CA -0.783 54.345 55.300 -0.286 0.000 0.905 10 M CB 2.156 34.524 32.600 -0.387 0.000 1.692 10 M HN 0.200 nan 8.290 nan 0.000 0.462 11 V N 3.216 123.206 119.914 0.126 0.000 2.415 11 V HA 0.218 4.299 4.120 -0.065 0.000 0.267 11 V C 0.516 176.683 176.094 0.123 0.000 1.042 11 V CA -0.318 62.083 62.300 0.168 0.000 1.000 11 V CB -0.172 31.799 31.823 0.247 0.000 1.015 11 V HN 0.817 nan 8.190 nan 0.000 0.478 12 K N 5.862 126.335 120.400 0.122 0.000 2.187 12 K HA 0.171 4.451 4.320 -0.065 0.000 0.247 12 K C -1.507 175.118 176.600 0.041 0.000 1.019 12 K CA -1.277 55.060 56.287 0.084 0.000 0.893 12 K CB 0.275 32.896 32.500 0.202 0.000 1.025 12 K HN 0.276 nan 8.250 nan 0.000 0.500 13 P HA -0.209 nan 4.420 nan 0.000 0.219 13 P C 0.512 177.853 177.300 0.069 0.000 1.146 13 P CA 1.337 64.384 63.100 -0.088 0.000 0.808 13 P CB 0.068 31.592 31.700 -0.293 0.000 0.779 14 D N -0.593 119.935 120.400 0.213 0.000 2.084 14 D HA -0.126 4.475 4.640 -0.065 0.000 0.196 14 D C 2.281 178.671 176.300 0.149 0.000 0.985 14 D CA 1.896 56.046 54.000 0.250 0.000 0.826 14 D CB -1.665 39.337 40.800 0.337 0.000 0.978 14 D HN 0.133 nan 8.370 nan 0.000 0.456 15 G N 0.656 109.539 108.800 0.138 0.000 2.442 15 G HA2 -0.209 3.711 3.960 -0.065 0.000 0.219 15 G HA3 -0.209 3.711 3.960 -0.065 0.000 0.219 15 G C 1.928 176.867 174.900 0.064 0.000 1.141 15 G CA 1.358 46.504 45.100 0.076 0.000 0.763 15 G HN 0.315 nan 8.290 nan 0.000 0.554 16 V N 0.207 120.182 119.914 0.102 0.000 2.307 16 V HA -0.181 3.899 4.120 -0.065 0.000 0.245 16 V C 2.970 179.125 176.094 0.103 0.000 1.045 16 V CA 1.824 64.203 62.300 0.131 0.000 1.024 16 V CB -0.384 31.550 31.823 0.186 0.000 0.651 16 V HN 0.305 nan 8.190 nan 0.000 0.449 17 Q N 0.137 119.993 119.800 0.094 0.000 2.084 17 Q HA -0.160 4.140 4.340 -0.065 0.000 0.202 17 Q C 2.280 178.313 176.000 0.056 0.000 0.978 17 Q CA 1.486 57.337 55.803 0.079 0.000 0.844 17 Q CB -0.269 28.520 28.738 0.086 0.000 0.898 17 Q HN 0.587 nan 8.270 nan 0.000 0.426 18 R N -0.569 119.961 120.500 0.050 0.000 2.313 18 R HA 0.099 4.400 4.340 -0.065 0.000 0.199 18 R C 0.704 177.003 176.300 -0.001 0.000 0.958 18 R CA 0.492 56.610 56.100 0.030 0.000 1.047 18 R CB 0.124 30.447 30.300 0.038 0.000 0.955 18 R HN 0.312 nan 8.270 nan 0.000 0.481 19 G N 1.261 110.057 108.800 -0.007 0.000 2.289 19 G HA2 -0.234 3.686 3.960 -0.065 0.000 0.280 19 G HA3 -0.234 3.686 3.960 -0.065 0.000 0.280 19 G C 0.202 175.053 174.900 -0.082 0.000 1.089 19 G CA -0.245 44.834 45.100 -0.035 0.000 0.939 19 G HN 0.335 nan 8.290 nan 0.000 0.499 20 L N -0.831 120.326 121.223 -0.109 0.000 2.906 20 L HA 0.369 4.670 4.340 -0.065 0.000 0.255 20 L C 2.451 179.222 176.870 -0.166 0.000 1.166 20 L CA -0.369 54.337 54.840 -0.223 0.000 0.977 20 L CB 0.031 41.889 42.059 -0.334 0.000 1.313 20 L HN 0.382 nan 8.230 nan 0.000 0.549 21 I N 0.324 120.839 120.570 -0.092 0.000 2.179 21 I HA -0.176 3.954 4.170 -0.065 0.000 0.242 21 I C 2.614 178.688 176.117 -0.071 0.000 1.088 21 I CA 1.705 62.965 61.300 -0.067 0.000 1.357 21 I CB -0.611 37.296 38.000 -0.156 0.000 1.051 21 I HN 0.311 nan 8.210 nan 0.000 0.409 22 G N 0.861 109.604 108.800 -0.095 0.000 2.511 22 G HA2 -0.267 3.654 3.960 -0.065 0.000 0.216 22 G HA3 -0.267 3.654 3.960 -0.065 0.000 0.216 22 G C 1.262 176.134 174.900 -0.048 0.000 1.218 22 G CA 1.199 46.263 45.100 -0.059 0.000 0.788 22 G HN 0.352 nan 8.290 nan 0.000 0.560 23 D N 0.476 120.824 120.400 -0.087 0.000 2.220 23 D HA -0.148 4.452 4.640 -0.065 0.000 0.198 23 D C 2.391 178.612 176.300 -0.133 0.000 1.001 23 D CA 0.950 54.893 54.000 -0.095 0.000 0.875 23 D CB -0.001 40.706 40.800 -0.156 0.000 0.921 23 D HN 0.398 nan 8.370 nan 0.000 0.454 24 I N 0.385 120.863 120.570 -0.152 0.000 2.400 24 I HA -0.173 3.957 4.170 -0.065 0.000 0.248 24 I C 2.474 178.469 176.117 -0.204 0.000 1.109 24 I CA 0.342 61.512 61.300 -0.216 0.000 1.425 24 I CB 0.109 38.051 38.000 -0.096 0.000 1.094 24 I HN -0.155 nan 8.210 nan 0.000 0.425 25 V N 0.002 119.969 119.914 0.089 0.000 2.343 25 V HA -0.255 3.826 4.120 -0.065 0.000 0.247 25 V C 2.510 178.698 176.094 0.158 0.000 1.051 25 V CA 1.908 64.409 62.300 0.334 0.000 1.036 25 V CB -0.622 31.454 31.823 0.422 0.000 0.654 25 V HN 0.346 nan 8.190 nan 0.000 0.451 26 S N -0.153 115.573 115.700 0.044 0.000 2.359 26 S HA -0.277 4.154 4.470 -0.065 0.000 0.222 26 S C 2.112 176.665 174.600 -0.078 0.000 1.038 26 S CA 1.987 60.194 58.200 0.011 0.000 1.051 26 S CB -0.379 62.818 63.200 -0.004 0.000 0.944 26 S HN 0.525 nan 8.310 nan 0.000 0.433 27 R N -0.018 120.354 120.500 -0.214 0.000 2.133 27 R HA -0.125 4.176 4.340 -0.065 0.000 0.247 27 R C 2.020 178.128 176.300 -0.320 0.000 1.151 27 R CA 1.887 57.802 56.100 -0.309 0.000 0.971 27 R CB -0.502 29.537 30.300 -0.434 0.000 0.866 27 R HN 0.458 nan 8.270 nan 0.000 0.447 28 F N 0.249 120.002 119.950 -0.329 0.000 2.187 28 F HA -0.079 4.418 4.527 -0.049 0.000 0.295 28 F C 2.340 177.938 175.800 -0.337 0.000 1.091 28 F CA 0.666 58.294 58.000 -0.621 0.000 1.308 28 F CB -0.053 37.973 39.000 -1.624 0.000 1.030 28 F HN 0.040 nan 8.300 nan 0.000 0.487 29 E N 0.541 120.797 120.200 0.093 0.000 2.031 29 E HA -0.234 4.077 4.350 -0.065 0.000 0.193 29 E C 1.616 178.281 176.600 0.109 0.000 0.994 29 E CA 1.540 58.072 56.400 0.221 0.000 0.800 29 E CB -0.299 29.557 29.700 0.261 0.000 0.752 29 E HN 0.274 nan 8.360 nan 0.000 0.447 30 D N 0.275 120.704 120.400 0.048 0.000 2.157 30 D HA -0.216 4.384 4.640 -0.065 0.000 0.191 30 D C 1.943 178.246 176.300 0.005 0.000 1.004 30 D CA 1.309 55.316 54.000 0.012 0.000 0.854 30 D CB -0.148 40.638 40.800 -0.024 0.000 0.936 30 D HN -0.055 nan 8.370 nan 0.000 0.446 31 R N -0.559 119.941 120.500 -0.000 0.000 2.189 31 R HA 0.012 4.313 4.340 -0.065 0.000 0.223 31 R C 1.400 177.704 176.300 0.007 0.000 1.092 31 R CA 1.554 57.653 56.100 -0.001 0.000 0.989 31 R CB -0.198 30.107 30.300 0.007 0.000 0.876 31 R HN 0.246 nan 8.270 nan 0.000 0.457 32 G N -0.928 107.895 108.800 0.039 0.000 2.175 32 G HA2 -0.253 3.667 3.960 -0.065 0.000 0.244 32 G HA3 -0.253 3.667 3.960 -0.065 0.000 0.244 32 G C -0.006 174.950 174.900 0.093 0.000 0.982 32 G CA 0.200 45.323 45.100 0.038 0.000 0.641 32 G HN 0.249 nan 8.290 nan 0.000 0.527 33 L N 0.516 121.817 121.223 0.130 0.000 2.506 33 L HA 0.324 4.625 4.340 -0.065 0.000 0.281 33 L C 0.890 178.057 176.870 0.495 0.000 1.228 33 L CA 0.389 55.373 54.840 0.240 0.000 0.850 33 L CB 0.619 42.736 42.059 0.097 0.000 1.110 33 L HN 0.214 nan 8.230 nan 0.000 0.496 34 K N 3.903 124.573 120.400 0.450 0.000 2.274 34 K HA 0.379 4.659 4.320 -0.065 0.000 0.262 34 K C -0.603 176.064 176.600 0.113 0.000 0.961 34 K CA -0.669 55.787 56.287 0.281 0.000 0.833 34 K CB 1.421 33.895 32.500 -0.042 0.000 1.102 34 K HN 0.541 nan 8.250 nan 0.000 0.436 35 M N 5.943 125.440 119.600 -0.172 0.000 2.184 35 M HA 0.053 4.494 4.480 -0.065 0.000 0.351 35 M C 0.089 176.308 176.300 -0.135 0.000 1.395 35 M CA 0.016 54.863 55.300 -0.755 0.000 1.117 35 M CB 0.739 32.851 32.600 -0.814 0.000 1.708 35 M HN 0.604 nan 8.290 nan 0.000 0.468 36 V N 1.790 121.554 119.914 -0.250 0.000 3.432 36 V HA 0.619 4.700 4.120 -0.065 0.000 0.298 36 V C 0.310 176.272 176.094 -0.220 0.000 1.464 36 V CA 0.293 62.566 62.300 -0.045 0.000 1.046 36 V CB -0.118 31.703 31.823 -0.002 0.000 0.887 36 V HN 0.860 nan 8.190 nan 0.000 0.441 37 G N -0.999 107.553 108.800 -0.415 0.000 2.746 37 G HA2 0.673 4.594 3.960 -0.065 0.000 0.297 37 G HA3 0.673 4.594 3.960 -0.065 0.000 0.297 37 G C -0.690 173.986 174.900 -0.374 0.000 1.426 37 G CA -0.309 44.471 45.100 -0.534 0.000 0.989 37 G HN 0.927 nan 8.290 nan 0.000 0.520 38 G N 0.171 108.943 108.800 -0.047 0.000 2.334 38 G HA2 0.542 4.463 3.960 -0.065 0.000 0.290 38 G HA3 0.542 4.463 3.960 -0.065 0.000 0.290 38 G C -1.337 173.646 174.900 0.137 0.000 1.310 38 G CA -0.649 44.425 45.100 -0.043 0.000 1.308 38 G HN 0.662 nan 8.290 nan 0.000 0.612 39 K N 2.672 123.072 120.400 0.001 0.000 2.687 39 K HA 0.440 4.721 4.320 -0.065 0.000 0.249 39 K C -1.585 175.115 176.600 0.167 0.000 0.994 39 K CA -0.893 55.469 56.287 0.124 0.000 0.913 39 K CB 1.320 33.812 32.500 -0.014 0.000 1.202 39 K HN 0.281 nan 8.250 nan 0.000 0.460 40 F N 7.003 127.121 119.950 0.280 0.000 2.471 40 F HA 0.323 4.809 4.527 -0.067 0.000 0.365 40 F C -0.208 175.671 175.800 0.133 0.000 1.095 40 F CA 0.273 58.460 58.000 0.311 0.000 1.174 40 F CB 0.425 39.605 39.000 0.300 0.000 1.105 40 F HN 0.579 nan 8.300 nan 0.000 0.535 41 M N 4.025 123.421 119.600 -0.340 0.000 2.721 41 M HA 0.489 4.930 4.480 -0.065 0.000 0.271 41 M C -1.905 174.212 176.300 -0.305 0.000 1.259 41 M CA -1.143 54.019 55.300 -0.229 0.000 0.835 41 M CB 2.124 34.652 32.600 -0.120 0.000 1.689 41 M HN 0.417 nan 8.290 nan 0.000 0.470 42 Q N 2.165 121.857 119.800 -0.181 0.000 2.341 42 Q HA 0.517 4.818 4.340 -0.065 0.000 0.268 42 Q C -1.291 174.644 176.000 -0.108 0.000 1.013 42 Q CA -0.607 55.108 55.803 -0.146 0.000 0.798 42 Q CB 1.133 29.807 28.738 -0.107 0.000 1.253 42 Q HN 0.711 nan 8.270 nan 0.000 0.457 43 I N 3.819 124.335 120.570 -0.090 0.000 2.742 43 I HA 0.006 4.137 4.170 -0.065 0.000 0.287 43 I C 0.321 176.388 176.117 -0.084 0.000 1.186 43 I CA 0.085 61.333 61.300 -0.087 0.000 1.417 43 I CB -0.815 37.160 38.000 -0.042 0.000 1.377 43 I HN 0.742 nan 8.210 nan 0.000 0.556 44 D N 4.674 125.016 120.400 -0.098 0.000 2.377 44 D HA 0.057 4.658 4.640 -0.065 0.000 0.245 44 D C 0.761 177.026 176.300 -0.060 0.000 1.196 44 D CA -0.558 53.398 54.000 -0.072 0.000 0.962 44 D CB 0.698 41.455 40.800 -0.073 0.000 1.127 44 D HN 0.511 nan 8.370 nan 0.000 0.471 45 Q N -0.171 119.607 119.800 -0.037 0.000 2.045 45 Q HA -0.264 4.037 4.340 -0.065 0.000 0.206 45 Q C 1.774 177.765 176.000 -0.014 0.000 0.991 45 Q CA 2.290 58.082 55.803 -0.018 0.000 0.851 45 Q CB -0.106 28.628 28.738 -0.007 0.000 0.911 45 Q HN 0.598 nan 8.270 nan 0.000 0.418 46 E N 0.300 120.484 120.200 -0.026 0.000 2.038 46 E HA -0.242 4.069 4.350 -0.065 0.000 0.195 46 E C 2.074 178.642 176.600 -0.053 0.000 1.000 46 E CA 1.324 57.709 56.400 -0.026 0.000 0.803 46 E CB -0.956 28.720 29.700 -0.039 0.000 0.750 46 E HN 0.407 nan 8.360 nan 0.000 0.448 47 L N 1.610 122.765 121.223 -0.113 0.000 2.013 47 L HA -0.130 4.171 4.340 -0.065 0.000 0.212 47 L C 2.539 179.323 176.870 -0.143 0.000 1.073 47 L CA 2.362 57.081 54.840 -0.202 0.000 0.753 47 L CB -1.013 40.852 42.059 -0.323 0.000 0.890 47 L HN 0.186 nan 8.230 nan 0.000 0.432 48 A N -1.004 121.776 122.820 -0.066 0.000 1.940 48 A HA -0.239 4.042 4.320 -0.065 0.000 0.219 48 A C 2.147 179.800 177.584 0.116 0.000 1.176 48 A CA 1.982 54.040 52.037 0.035 0.000 0.631 48 A CB -0.592 18.445 19.000 0.062 0.000 0.814 48 A HN 0.667 nan 8.150 nan 0.000 0.446 49 E N -0.933 119.331 120.200 0.107 0.000 2.158 49 E HA -0.127 4.183 4.350 -0.065 0.000 0.191 49 E C 1.991 178.726 176.600 0.224 0.000 0.982 49 E CA 0.783 57.333 56.400 0.249 0.000 0.823 49 E CB -0.087 29.771 29.700 0.264 0.000 0.766 49 E HN 0.792 nan 8.360 nan 0.000 0.468 50 E N 0.806 121.056 120.200 0.083 0.000 2.028 50 E HA -0.226 4.085 4.350 -0.065 0.000 0.191 50 E C 2.154 178.777 176.600 0.037 0.000 0.988 50 E CA 0.815 57.236 56.400 0.035 0.000 0.799 50 E CB -0.095 29.582 29.700 -0.039 0.000 0.755 50 E HN 0.331 nan 8.360 nan 0.000 0.447 51 H N -1.066 117.932 119.070 -0.120 0.000 2.390 51 H HA -0.191 4.325 4.556 -0.066 0.000 0.298 51 H C 0.652 175.866 175.328 -0.190 0.000 1.106 51 H CA 1.574 57.504 56.048 -0.198 0.000 1.297 51 H CB 0.114 29.697 29.762 -0.300 0.000 1.375 51 H HN 0.257 nan 8.280 nan 0.000 0.509 52 Y N 0.033 120.338 120.300 0.009 0.000 2.571 52 Y HA 0.224 4.734 4.550 -0.067 0.000 0.275 52 Y C 2.221 178.225 175.900 0.174 0.000 1.179 52 Y CA 0.150 58.281 58.100 0.050 0.000 1.242 52 Y CB 0.015 38.606 38.460 0.218 0.000 1.126 52 Y HN 0.243 nan 8.280 nan 0.000 0.524 53 G N 0.932 109.837 108.800 0.177 0.000 2.507 53 G HA2 -0.359 3.562 3.960 -0.065 0.000 0.221 53 G HA3 -0.359 3.562 3.960 -0.065 0.000 0.221 53 G C 1.516 176.389 174.900 -0.046 0.000 1.119 53 G CA 1.364 46.507 45.100 0.072 0.000 0.751 53 G HN 0.632 nan 8.290 nan 0.000 0.574 54 E N -0.397 119.735 120.200 -0.113 0.000 2.268 54 E HA -0.107 4.204 4.350 -0.065 0.000 0.195 54 E C 1.451 177.955 176.600 -0.160 0.000 0.995 54 E CA 1.146 57.437 56.400 -0.182 0.000 0.836 54 E CB -0.467 29.088 29.700 -0.241 0.000 0.763 54 E HN 0.696 nan 8.360 nan 0.000 0.491 55 H N 0.435 119.545 119.070 0.067 0.000 2.520 55 H HA 0.125 4.641 4.556 -0.066 0.000 0.284 55 H C 1.205 176.337 175.328 -0.326 0.000 1.037 55 H CA 0.239 56.280 56.048 -0.011 0.000 1.168 55 H CB 0.339 30.210 29.762 0.182 0.000 1.497 55 H HN 0.391 nan 8.280 nan 0.000 0.547 56 E N 0.862 120.742 120.200 -0.533 0.000 2.153 56 E HA -0.182 4.129 4.350 -0.065 0.000 0.194 56 E C 0.364 176.467 176.600 -0.828 0.000 0.988 56 E CA 1.182 56.771 56.400 -1.352 0.000 0.811 56 E CB 0.012 29.176 29.700 -0.894 0.000 0.746 56 E HN 0.470 nan 8.360 nan 0.000 0.466 57 D N 1.151 121.299 120.400 -0.420 0.000 2.336 57 D HA 0.118 4.719 4.640 -0.065 0.000 0.228 57 D C -0.305 175.859 176.300 -0.226 0.000 1.120 57 D CA 0.240 54.082 54.000 -0.264 0.000 0.839 57 D CB 0.316 41.014 40.800 -0.170 0.000 0.932 57 D HN 0.191 nan 8.370 nan 0.000 0.509 58 K N 1.052 121.271 120.400 -0.302 0.000 2.164 58 K HA 0.237 4.518 4.320 -0.065 0.000 0.258 58 K C -1.567 174.823 176.600 -0.349 0.000 0.951 58 K CA -1.782 54.281 56.287 -0.372 0.000 0.844 58 K CB 2.148 34.249 32.500 -0.664 0.000 1.099 58 K HN -0.297 nan 8.250 nan 0.000 0.435 59 P HA -0.231 nan 4.420 nan 0.000 0.217 59 P C 0.921 178.191 177.300 -0.051 0.000 1.162 59 P CA 1.724 64.769 63.100 -0.091 0.000 0.901 59 P CB -0.129 31.571 31.700 0.001 0.000 0.793 60 F N -3.155 116.820 119.950 0.042 0.000 2.802 60 F HA 0.165 4.654 4.527 -0.063 0.000 0.300 60 F C 1.988 177.807 175.800 0.032 0.000 1.168 60 F CA -0.586 57.419 58.000 0.009 0.000 1.433 60 F CB -1.690 37.279 39.000 -0.052 0.000 1.115 60 F HN -0.231 nan 8.300 nan 0.000 0.582 61 F N 2.516 122.318 119.950 -0.247 0.000 2.065 61 F HA -0.232 4.256 4.527 -0.065 0.000 0.298 61 F C 2.050 177.844 175.800 -0.009 0.000 1.112 61 F CA 2.051 59.975 58.000 -0.126 0.000 1.212 61 F CB -0.583 38.328 39.000 -0.148 0.000 0.975 61 F HN -0.025 nan 8.300 nan 0.000 0.476 62 D N -0.178 120.211 120.400 -0.018 0.000 2.178 62 D HA -0.107 4.494 4.640 -0.065 0.000 0.202 62 D C 2.448 178.704 176.300 -0.073 0.000 0.974 62 D CA 1.329 55.273 54.000 -0.094 0.000 0.841 62 D CB -0.875 39.945 40.800 0.033 0.000 0.953 62 D HN 0.485 nan 8.370 nan 0.000 0.478 63 G N 1.032 109.829 108.800 -0.005 0.000 2.404 63 G HA2 -0.212 3.709 3.960 -0.065 0.000 0.215 63 G HA3 -0.212 3.709 3.960 -0.065 0.000 0.215 63 G C 1.656 176.570 174.900 0.023 0.000 1.174 63 G CA 0.189 45.304 45.100 0.026 0.000 0.780 63 G HN 0.160 nan 8.290 nan 0.000 0.537 64 L N 0.585 121.781 121.223 -0.044 0.000 2.012 64 L HA -0.066 4.234 4.340 -0.065 0.000 0.210 64 L C 3.108 179.931 176.870 -0.078 0.000 1.073 64 L CA 1.199 55.957 54.840 -0.136 0.000 0.748 64 L CB -0.543 41.256 42.059 -0.433 0.000 0.891 64 L HN 0.115 nan 8.230 nan 0.000 0.431 65 V N -0.587 119.216 119.914 -0.185 0.000 2.295 65 V HA -0.297 3.783 4.120 -0.065 0.000 0.246 65 V C 2.248 178.343 176.094 0.002 0.000 1.049 65 V CA 1.903 64.149 62.300 -0.090 0.000 1.024 65 V CB -0.676 30.989 31.823 -0.263 0.000 0.648 65 V HN 0.441 nan 8.190 nan 0.000 0.447 66 D N -0.404 120.000 120.400 0.006 0.000 2.104 66 D HA -0.198 4.402 4.640 -0.065 0.000 0.194 66 D C 1.944 178.304 176.300 0.099 0.000 0.994 66 D CA 1.631 55.659 54.000 0.046 0.000 0.830 66 D CB -0.289 40.543 40.800 0.054 0.000 0.959 66 D HN 0.462 nan 8.370 nan 0.000 0.452 67 F N 1.580 121.536 119.950 0.009 0.000 2.075 67 F HA -0.136 4.350 4.527 -0.068 0.000 0.297 67 F C 2.100 177.941 175.800 0.067 0.000 1.113 67 F CA 0.892 58.912 58.000 0.033 0.000 1.218 67 F CB -0.386 38.631 39.000 0.028 0.000 0.984 67 F HN -0.141 nan 8.300 nan 0.000 0.472 68 I N 0.826 121.287 120.570 -0.182 0.000 2.567 68 I HA -0.199 3.932 4.170 -0.065 0.000 0.257 68 I C 1.926 177.944 176.117 -0.165 0.000 1.184 68 I CA 1.993 63.153 61.300 -0.232 0.000 1.451 68 I CB -1.160 36.964 38.000 0.206 0.000 1.089 68 I HN 0.447 nan 8.210 nan 0.000 0.441 69 T N -3.474 111.024 114.554 -0.093 0.000 3.086 69 T HA 0.032 4.343 4.350 -0.065 0.000 0.250 69 T C 1.705 176.358 174.700 -0.077 0.000 1.074 69 T CA 0.542 62.599 62.100 -0.071 0.000 0.988 69 T CB -0.283 68.567 68.868 -0.031 0.000 0.988 69 T HN 0.350 nan 8.240 nan 0.000 0.530 70 S N 0.472 116.114 115.700 -0.097 0.000 2.515 70 S HA 0.431 4.862 4.470 -0.065 0.000 0.231 70 S C 1.060 175.631 174.600 -0.048 0.000 0.987 70 S CA 0.079 58.253 58.200 -0.043 0.000 0.936 70 S CB -0.279 62.932 63.200 0.018 0.000 0.766 70 S HN 0.909 nan 8.310 nan 0.000 0.528 71 G N 0.895 109.637 108.800 -0.096 0.000 2.576 71 G HA2 0.544 4.465 3.960 -0.065 0.000 0.290 71 G HA3 0.544 4.465 3.960 -0.065 0.000 0.290 71 G C -3.532 171.297 174.900 -0.118 0.000 1.442 71 G CA -1.336 43.722 45.100 -0.070 0.000 0.792 71 G HN 0.022 nan 8.290 nan 0.000 0.491 72 P HA 0.352 nan 4.420 nan 0.000 0.269 72 P C 0.267 177.402 177.300 -0.275 0.000 1.215 72 P CA -0.019 62.897 63.100 -0.307 0.000 0.780 72 P CB 1.369 32.772 31.700 -0.495 0.000 0.898 73 V N -0.725 118.996 119.914 -0.322 0.000 3.103 73 V HA 0.640 4.721 4.120 -0.065 0.000 0.318 73 V C -0.820 175.222 176.094 -0.086 0.000 1.114 73 V CA -0.977 61.243 62.300 -0.132 0.000 1.020 73 V CB 1.826 33.611 31.823 -0.063 0.000 1.085 73 V HN 0.359 nan 8.190 nan 0.000 0.446 74 F N 2.135 122.081 119.950 -0.006 0.000 2.430 74 F HA 0.851 5.337 4.527 -0.068 0.000 0.362 74 F C 0.262 176.122 175.800 0.100 0.000 1.103 74 F CA -0.818 57.264 58.000 0.137 0.000 1.045 74 F CB 0.441 39.613 39.000 0.286 0.000 1.276 74 F HN 0.960 nan 8.300 nan 0.000 0.444 75 A N 7.548 130.184 122.820 -0.308 0.000 2.310 75 A HA 0.835 5.115 4.320 -0.065 0.000 0.299 75 A C -0.682 176.745 177.584 -0.262 0.000 1.147 75 A CA -0.440 51.470 52.037 -0.211 0.000 0.818 75 A CB 0.579 19.623 19.000 0.074 0.000 1.096 75 A HN 0.837 nan 8.150 nan 0.000 0.495 76 M N 1.415 120.896 119.600 -0.198 0.000 2.593 76 M HA 0.556 4.997 4.480 -0.065 0.000 0.290 76 M C -1.323 174.819 176.300 -0.263 0.000 1.244 76 M CA -0.730 54.409 55.300 -0.267 0.000 0.857 76 M CB 2.513 35.024 32.600 -0.149 0.000 1.738 76 M HN 0.285 nan 8.290 nan 0.000 0.461 77 V N 0.566 120.174 119.914 -0.509 0.000 2.588 77 V HA 0.541 4.622 4.120 -0.065 0.000 0.304 77 V C -1.757 174.041 176.094 -0.494 0.000 1.042 77 V CA -0.520 61.545 62.300 -0.392 0.000 0.877 77 V CB 1.811 33.353 31.823 -0.468 0.000 0.996 77 V HN 0.826 nan 8.190 nan 0.000 0.425 78 W N 1.765 122.949 121.300 -0.193 0.000 2.736 78 W HA 0.683 5.315 4.660 -0.047 0.000 0.335 78 W C -0.059 176.395 176.519 -0.109 0.000 1.059 78 W CA -0.400 56.842 57.345 -0.171 0.000 1.226 78 W CB 1.672 30.935 29.460 -0.328 0.000 1.416 78 W HN 0.528 nan 8.180 nan 0.000 0.505 79 E N 1.752 122.052 120.200 0.166 0.000 2.199 79 E HA 0.707 5.018 4.350 -0.065 0.000 0.265 79 E C -0.213 176.455 176.600 0.114 0.000 0.882 79 E CA -0.500 55.955 56.400 0.091 0.000 0.759 79 E CB 1.434 31.154 29.700 0.034 0.000 1.148 79 E HN 0.665 nan 8.360 nan 0.000 0.412 80 G N 2.718 111.566 108.800 0.080 0.000 2.451 80 G HA2 0.043 3.963 3.960 -0.065 0.000 0.292 80 G HA3 0.043 3.963 3.960 -0.065 0.000 0.292 80 G C -1.385 173.534 174.900 0.031 0.000 1.427 80 G CA -0.936 44.237 45.100 0.122 0.000 0.792 80 G HN 0.533 nan 8.290 nan 0.000 0.498 81 Q N 0.025 119.845 119.800 0.034 0.000 2.283 81 Q HA 0.236 4.536 4.340 -0.065 0.000 0.301 81 Q C 0.365 176.381 176.000 0.026 0.000 1.063 81 Q CA 1.068 56.856 55.803 -0.025 0.000 0.952 81 Q CB 0.251 29.022 28.738 0.056 0.000 1.166 81 Q HN 0.615 nan 8.270 nan 0.000 0.381 82 D N 2.075 122.468 120.400 -0.012 0.000 2.701 82 D HA -0.282 4.319 4.640 -0.065 0.000 0.235 82 D C 0.486 176.776 176.300 -0.017 0.000 1.155 82 D CA 0.868 54.858 54.000 -0.018 0.000 0.649 82 D CB -0.821 39.964 40.800 -0.026 0.000 1.050 82 D HN 0.671 nan 8.370 nan 0.000 0.425 83 A N -0.948 121.871 122.820 -0.000 0.000 1.908 83 A HA -0.227 4.053 4.320 -0.065 0.000 0.218 83 A C 2.345 179.918 177.584 -0.019 0.000 1.181 83 A CA 2.347 54.384 52.037 0.000 0.000 0.627 83 A CB -0.519 18.495 19.000 0.023 0.000 0.818 83 A HN 0.468 nan 8.150 nan 0.000 0.445 84 T N -0.978 113.575 114.554 -0.001 0.000 2.737 84 T HA -0.115 4.196 4.350 -0.065 0.000 0.265 84 T C 2.073 176.773 174.700 0.000 0.000 1.038 84 T CA 1.438 63.555 62.100 0.028 0.000 1.144 84 T CB -0.205 68.717 68.868 0.090 0.000 0.866 84 T HN 0.575 nan 8.240 nan 0.000 0.434 85 R N 0.585 121.004 120.500 -0.135 0.000 2.075 85 R HA -0.068 4.233 4.340 -0.065 0.000 0.232 85 R C 2.541 178.711 176.300 -0.217 0.000 1.126 85 R CA 0.998 56.819 56.100 -0.466 0.000 0.963 85 R CB -0.079 29.839 30.300 -0.637 0.000 0.858 85 R HN 0.226 nan 8.270 nan 0.000 0.435 86 Q N 0.102 119.833 119.800 -0.115 0.000 2.084 86 Q HA -0.120 4.181 4.340 -0.065 0.000 0.202 86 Q C 2.211 178.205 176.000 -0.010 0.000 0.978 86 Q CA 1.406 57.177 55.803 -0.053 0.000 0.844 86 Q CB -0.383 28.340 28.738 -0.026 0.000 0.898 86 Q HN 0.244 nan 8.270 nan 0.000 0.426 87 V N 0.809 120.717 119.914 -0.009 0.000 2.407 87 V HA -0.242 3.839 4.120 -0.065 0.000 0.248 87 V C 2.404 178.535 176.094 0.062 0.000 1.055 87 V CA 1.710 64.032 62.300 0.037 0.000 1.049 87 V CB -0.373 31.400 31.823 -0.083 0.000 0.662 87 V HN 0.283 nan 8.190 nan 0.000 0.455 88 R N -0.829 119.699 120.500 0.046 0.000 2.148 88 R HA -0.099 4.202 4.340 -0.065 0.000 0.223 88 R C 2.374 178.715 176.300 0.068 0.000 1.088 88 R CA 1.629 57.779 56.100 0.083 0.000 0.985 88 R CB -0.370 30.041 30.300 0.185 0.000 0.880 88 R HN 0.490 nan 8.270 nan 0.000 0.451 89 T N 0.909 115.481 114.554 0.029 0.000 2.737 89 T HA -0.121 4.190 4.350 -0.065 0.000 0.265 89 T C 1.751 176.463 174.700 0.020 0.000 1.038 89 T CA 1.290 63.400 62.100 0.018 0.000 1.144 89 T CB -0.041 68.819 68.868 -0.012 0.000 0.866 89 T HN 0.188 nan 8.240 nan 0.000 0.434 90 M N 0.232 119.848 119.600 0.027 0.000 2.213 90 M HA -0.028 4.413 4.480 -0.065 0.000 0.263 90 M C 2.294 178.600 176.300 0.012 0.000 1.062 90 M CA 1.583 56.891 55.300 0.013 0.000 1.105 90 M CB -0.513 32.107 32.600 0.033 0.000 1.385 90 M HN 0.271 nan 8.290 nan 0.000 0.417 91 M N -0.532 119.095 119.600 0.045 0.000 2.193 91 M HA 0.101 4.541 4.480 -0.065 0.000 0.265 91 M C 1.208 177.533 176.300 0.043 0.000 1.071 91 M CA 1.131 56.462 55.300 0.051 0.000 1.140 91 M CB -0.077 32.566 32.600 0.072 0.000 1.369 91 M HN 0.488 nan 8.290 nan 0.000 0.423 92 G N -0.248 108.576 108.800 0.040 0.000 2.297 92 G HA2 -0.078 3.843 3.960 -0.065 0.000 0.209 92 G HA3 -0.078 3.843 3.960 -0.065 0.000 0.209 92 G C -1.173 173.753 174.900 0.044 0.000 1.267 92 G CA -0.899 44.221 45.100 0.033 0.000 1.127 92 G HN 0.190 nan 8.290 nan 0.000 0.498 93 E N -0.240 119.981 120.200 0.037 0.000 2.312 93 E HA 0.468 4.779 4.350 -0.065 0.000 0.259 93 E C 1.602 178.230 176.600 0.046 0.000 1.122 93 E CA 0.167 56.591 56.400 0.040 0.000 0.922 93 E CB 0.692 30.407 29.700 0.026 0.000 1.109 93 E HN 0.486 nan 8.360 nan 0.000 0.442 94 T N 0.447 115.030 114.554 0.048 0.000 2.622 94 T HA -0.174 4.137 4.350 -0.065 0.000 0.266 94 T C 0.575 175.296 174.700 0.035 0.000 1.047 94 T CA 1.316 63.449 62.100 0.054 0.000 1.159 94 T CB -0.204 68.691 68.868 0.046 0.000 0.863 94 T HN 0.349 nan 8.240 nan 0.000 0.422 95 D N 1.804 122.212 120.400 0.014 0.000 2.371 95 D HA 0.111 4.712 4.640 -0.065 0.000 0.256 95 D C -1.829 174.477 176.300 0.010 0.000 1.193 95 D CA -2.242 51.759 54.000 0.001 0.000 0.881 95 D CB 1.458 42.251 40.800 -0.012 0.000 1.143 95 D HN 0.047 nan 8.370 nan 0.000 0.473 96 P HA -0.008 nan 4.420 nan 0.000 0.223 96 P C 0.676 177.977 177.300 0.002 0.000 1.151 96 P CA 0.649 63.758 63.100 0.015 0.000 0.787 96 P CB 0.211 31.925 31.700 0.024 0.000 0.788 97 A N -0.143 122.674 122.820 -0.005 0.000 2.209 97 A HA -0.097 4.184 4.320 -0.065 0.000 0.212 97 A C 1.644 179.223 177.584 -0.009 0.000 1.158 97 A CA 1.235 53.266 52.037 -0.010 0.000 0.742 97 A CB -0.575 18.416 19.000 -0.014 0.000 0.790 97 A HN 0.047 nan 8.150 nan 0.000 0.472 98 E N -0.216 119.981 120.200 -0.005 0.000 2.562 98 E HA 0.174 4.485 4.350 -0.065 0.000 0.214 98 E C -0.317 176.283 176.600 -0.001 0.000 0.979 98 E CA 0.069 56.467 56.400 -0.003 0.000 1.002 98 E CB 0.453 30.153 29.700 -0.000 0.000 1.048 98 E HN 0.347 nan 8.360 nan 0.000 0.488 99 S N 0.950 116.649 115.700 -0.002 0.000 2.585 99 S HA 0.602 5.033 4.470 -0.065 0.000 0.277 99 S C 0.080 174.671 174.600 -0.014 0.000 1.241 99 S CA -0.545 57.654 58.200 -0.002 0.000 1.041 99 S CB 1.644 64.847 63.200 0.004 0.000 0.987 99 S HN 0.252 nan 8.310 nan 0.000 0.512 100 A N 3.483 126.294 122.820 -0.016 0.000 2.327 100 A HA 0.617 4.898 4.320 -0.065 0.000 0.283 100 A C -2.636 174.923 177.584 -0.042 0.000 1.127 100 A CA -1.728 50.294 52.037 -0.025 0.000 0.810 100 A CB -0.347 18.641 19.000 -0.020 0.000 1.066 100 A HN 0.471 nan 8.150 nan 0.000 0.492 101 P HA 0.322 nan 4.420 nan 0.000 0.265 101 P C 1.058 178.315 177.300 -0.073 0.000 1.193 101 P CA 1.626 64.682 63.100 -0.073 0.000 0.765 101 P CB 0.903 32.563 31.700 -0.066 0.000 0.823 102 G N 1.754 110.496 108.800 -0.097 0.000 2.659 102 G HA2 -0.199 3.721 3.960 -0.065 0.000 0.202 102 G HA3 -0.199 3.721 3.960 -0.065 0.000 0.202 102 G C 0.337 175.188 174.900 -0.083 0.000 1.186 102 G CA 0.109 45.158 45.100 -0.085 0.000 0.783 102 G HN 0.810 nan 8.290 nan 0.000 0.521 103 T N 0.368 114.886 114.554 -0.061 0.000 2.903 103 T HA 0.534 4.844 4.350 -0.065 0.000 0.314 103 T C 1.745 176.422 174.700 -0.038 0.000 1.078 103 T CA 0.399 62.475 62.100 -0.040 0.000 1.114 103 T CB 1.245 70.104 68.868 -0.016 0.000 0.987 103 T HN 0.466 nan 8.240 nan 0.000 0.548 104 I N 1.425 121.999 120.570 0.006 0.000 2.151 104 I HA -0.185 3.946 4.170 -0.065 0.000 0.243 104 I C 3.058 179.269 176.117 0.156 0.000 1.080 104 I CA 1.605 62.973 61.300 0.113 0.000 1.339 104 I CB -0.247 37.797 38.000 0.073 0.000 1.039 104 I HN 0.708 nan 8.210 nan 0.000 0.409 105 R N 0.018 120.569 120.500 0.086 0.000 2.093 105 R HA -0.028 4.273 4.340 -0.065 0.000 0.224 105 R C 2.371 178.688 176.300 0.028 0.000 1.101 105 R CA 1.162 57.311 56.100 0.081 0.000 0.979 105 R CB -0.642 29.698 30.300 0.067 0.000 0.877 105 R HN 0.427 nan 8.270 nan 0.000 0.441 106 G N 0.888 109.679 108.800 -0.014 0.000 2.470 106 G HA2 -0.215 3.706 3.960 -0.065 0.000 0.220 106 G HA3 -0.215 3.706 3.960 -0.065 0.000 0.220 106 G C 0.696 175.533 174.900 -0.105 0.000 1.121 106 G CA 0.876 45.947 45.100 -0.048 0.000 0.766 106 G HN 0.221 nan 8.290 nan 0.000 0.553 107 D N -1.250 119.033 120.400 -0.195 0.000 2.338 107 D HA 0.103 4.704 4.640 -0.065 0.000 0.208 107 D C 1.142 177.177 176.300 -0.442 0.000 0.997 107 D CA 0.467 54.223 54.000 -0.407 0.000 0.880 107 D CB 0.137 40.500 40.800 -0.729 0.000 0.980 107 D HN 0.437 nan 8.370 nan 0.000 0.509 108 Y N -0.062 120.231 120.300 -0.011 0.000 2.426 108 Y HA 0.431 4.960 4.550 -0.035 0.000 0.249 108 Y C 1.311 177.217 175.900 0.009 0.000 1.103 108 Y CA -0.357 57.742 58.100 -0.001 0.000 1.256 108 Y CB 0.986 39.445 38.460 -0.001 0.000 1.208 108 Y HN -0.177 nan 8.280 nan 0.000 0.519 109 G N -0.844 108.034 108.800 0.129 0.000 2.630 109 G HA2 0.570 4.490 3.960 -0.065 0.000 0.296 109 G HA3 0.570 4.490 3.960 -0.065 0.000 0.296 109 G C -0.227 174.698 174.900 0.041 0.000 1.285 109 G CA -0.403 44.750 45.100 0.088 0.000 0.958 109 G HN 0.100 nan 8.290 nan 0.000 0.479 110 L N -1.292 119.947 121.223 0.026 0.000 2.860 110 L HA 0.325 4.626 4.340 -0.065 0.000 0.251 110 L C -0.202 176.662 176.870 -0.009 0.000 1.041 110 L CA 0.042 54.885 54.840 0.006 0.000 0.985 110 L CB 0.964 43.026 42.059 0.005 0.000 1.656 110 L HN 0.454 nan 8.230 nan 0.000 0.526 111 D N 0.094 120.483 120.400 -0.019 0.000 2.278 111 D HA 0.240 4.841 4.640 -0.065 0.000 0.245 111 D C 0.725 176.991 176.300 -0.056 0.000 1.052 111 D CA -0.505 53.469 54.000 -0.044 0.000 0.834 111 D CB 2.197 42.958 40.800 -0.064 0.000 1.194 111 D HN -0.081 nan 8.370 nan 0.000 0.481 112 L N 3.979 125.166 121.223 -0.060 0.000 2.085 112 L HA -0.087 4.214 4.340 -0.065 0.000 0.218 112 L C 1.836 178.651 176.870 -0.091 0.000 1.080 112 L CA 2.743 57.544 54.840 -0.065 0.000 0.776 112 L CB -0.810 41.201 42.059 -0.081 0.000 0.891 112 L HN 0.636 nan 8.230 nan 0.000 0.437 113 G N -1.223 107.490 108.800 -0.146 0.000 2.464 113 G HA2 -0.100 3.821 3.960 -0.065 0.000 0.217 113 G HA3 -0.100 3.821 3.960 -0.065 0.000 0.217 113 G C 0.829 175.525 174.900 -0.341 0.000 1.138 113 G CA -0.016 44.944 45.100 -0.234 0.000 0.793 113 G HN 0.307 nan 8.290 nan 0.000 0.539 114 R N 1.600 121.953 120.500 -0.245 0.000 3.301 114 R HA 0.145 4.446 4.340 -0.065 0.000 0.286 114 R C -0.095 176.208 176.300 0.005 0.000 1.386 114 R CA -0.424 55.566 56.100 -0.183 0.000 1.607 114 R CB -0.097 30.116 30.300 -0.144 0.000 1.305 114 R HN 0.418 nan 8.270 nan 0.000 0.637 115 N N 0.200 118.937 118.700 0.061 0.000 2.295 115 N HA -0.066 4.635 4.740 -0.065 0.000 0.221 115 N C 1.105 176.704 175.510 0.149 0.000 1.129 115 N CA 0.099 53.207 53.050 0.097 0.000 0.836 115 N CB 0.203 38.742 38.487 0.088 0.000 1.040 115 N HN 0.133 nan 8.380 nan 0.000 0.494 116 V N -1.829 118.195 119.914 0.184 0.000 0.735 116 V HA -0.308 3.773 4.120 -0.065 0.000 0.053 116 V C -0.109 176.089 176.094 0.173 0.000 2.562 116 V CA 2.188 64.594 62.300 0.177 0.000 3.564 116 V CB -1.556 30.345 31.823 0.131 0.000 1.229 116 V HN 0.494 nan 8.190 nan 0.000 1.090 117 I N -0.796 119.883 120.570 0.182 0.000 2.841 117 I HA 0.693 4.824 4.170 -0.065 0.000 0.298 117 I C -0.890 175.352 176.117 0.207 0.000 1.304 117 I CA -0.474 60.927 61.300 0.167 0.000 1.019 117 I CB 2.021 40.099 38.000 0.130 0.000 1.282 117 I HN 0.571 nan 8.210 nan 0.000 0.432 118 H N 4.670 123.789 119.070 0.081 0.000 2.622 118 H HA 0.856 5.374 4.556 -0.063 0.000 0.363 118 H C -0.884 174.446 175.328 0.003 0.000 1.151 118 H CA -0.244 55.856 56.048 0.088 0.000 1.184 118 H CB 2.196 32.043 29.762 0.143 0.000 1.643 118 H HN 0.714 nan 8.280 nan 0.000 0.531 119 G N 1.748 109.956 108.800 -0.986 0.000 2.746 119 G HA2 0.383 4.304 3.960 -0.065 0.000 0.297 119 G HA3 0.383 4.304 3.960 -0.065 0.000 0.297 119 G C -1.186 173.371 174.900 -0.571 0.000 1.426 119 G CA -0.837 43.885 45.100 -0.629 0.000 0.989 119 G HN 0.708 nan 8.290 nan 0.000 0.520 120 S N 0.861 116.463 115.700 -0.162 0.000 2.558 120 S HA 0.131 4.562 4.470 -0.065 0.000 0.291 120 S C 0.091 174.745 174.600 0.090 0.000 1.306 120 S CA -0.023 58.240 58.200 0.106 0.000 1.056 120 S CB 1.169 64.487 63.200 0.197 0.000 0.836 120 S HN 0.663 nan 8.310 nan 0.000 0.504 121 D N 1.300 121.777 120.400 0.130 0.000 2.317 121 D HA 0.046 4.647 4.640 -0.065 0.000 0.252 121 D C 1.511 177.846 176.300 0.057 0.000 1.174 121 D CA -0.431 53.614 54.000 0.075 0.000 0.866 121 D CB 0.424 41.265 40.800 0.067 0.000 1.127 121 D HN 0.738 nan 8.370 nan 0.000 0.467 122 H N 2.704 121.805 119.070 0.053 0.000 2.524 122 H HA 0.040 4.557 4.556 -0.065 0.000 0.282 122 H C 0.285 175.640 175.328 0.046 0.000 1.016 122 H CA 0.606 56.681 56.048 0.045 0.000 1.270 122 H CB 0.203 29.985 29.762 0.033 0.000 1.394 122 H HN 0.529 nan 8.280 nan 0.000 0.568 123 E N 0.775 120.751 120.200 -0.373 0.000 2.489 123 E HA -0.014 4.297 4.350 -0.065 0.000 0.193 123 E C -0.314 176.247 176.600 -0.066 0.000 1.057 123 E CA 0.187 56.459 56.400 -0.213 0.000 0.866 123 E CB 0.264 29.799 29.700 -0.276 0.000 0.916 123 E HN 0.354 nan 8.360 nan 0.000 0.500 124 D N 1.778 122.163 120.400 -0.025 0.000 2.438 124 D HA 0.004 4.605 4.640 -0.065 0.000 0.257 124 D C -0.707 175.617 176.300 0.039 0.000 1.148 124 D CA -0.518 53.492 54.000 0.017 0.000 0.902 124 D CB 0.388 41.209 40.800 0.034 0.000 1.062 124 D HN 0.024 nan 8.370 nan 0.000 0.518 125 E N 2.174 122.396 120.200 0.037 0.000 2.417 125 E HA 0.354 4.664 4.350 -0.065 0.000 0.261 125 E C 0.948 177.576 176.600 0.046 0.000 1.000 125 E CA 0.159 56.587 56.400 0.046 0.000 0.919 125 E CB 0.582 30.305 29.700 0.038 0.000 0.955 125 E HN 0.551 nan 8.360 nan 0.000 0.455 126 G N 2.759 111.592 108.800 0.055 0.000 2.232 126 G HA2 -0.390 3.531 3.960 -0.065 0.000 0.226 126 G HA3 -0.390 3.531 3.960 -0.065 0.000 0.226 126 G C 1.056 175.996 174.900 0.067 0.000 0.996 126 G CA 0.229 45.360 45.100 0.052 0.000 0.626 126 G HN 0.935 nan 8.290 nan 0.000 0.509 127 A N 1.782 124.650 122.820 0.080 0.000 1.903 127 A HA -0.177 4.103 4.320 -0.065 0.000 0.219 127 A C 2.103 179.770 177.584 0.139 0.000 1.191 127 A CA 2.791 54.893 52.037 0.109 0.000 0.638 127 A CB -1.028 18.045 19.000 0.123 0.000 0.823 127 A HN 1.255 nan 8.150 nan 0.000 0.451 128 N N -0.091 118.691 118.700 0.137 0.000 2.069 128 N HA -0.195 4.506 4.740 -0.065 0.000 0.191 128 N C 1.580 177.164 175.510 0.124 0.000 1.031 128 N CA 1.665 54.807 53.050 0.153 0.000 0.852 128 N CB -0.472 38.089 38.487 0.123 0.000 1.018 128 N HN 0.582 nan 8.380 nan 0.000 0.423 129 E N 0.781 121.034 120.200 0.088 0.000 2.033 129 E HA -0.246 4.065 4.350 -0.065 0.000 0.199 129 E C 2.150 178.787 176.600 0.061 0.000 1.011 129 E CA 1.913 58.352 56.400 0.065 0.000 0.815 129 E CB -0.118 29.611 29.700 0.049 0.000 0.755 129 E HN 0.606 nan 8.360 nan 0.000 0.451 130 R N 0.336 120.873 120.500 0.060 0.000 2.075 130 R HA -0.089 4.211 4.340 -0.065 0.000 0.232 130 R C 2.114 178.439 176.300 0.043 0.000 1.126 130 R CA 1.747 57.874 56.100 0.046 0.000 0.963 130 R CB -0.557 29.768 30.300 0.041 0.000 0.858 130 R HN 0.157 nan 8.270 nan 0.000 0.435 131 E N 0.928 121.166 120.200 0.064 0.000 2.110 131 E HA -0.127 4.184 4.350 -0.065 0.000 0.193 131 E C 2.101 178.595 176.600 -0.175 0.000 0.988 131 E CA 1.410 57.797 56.400 -0.023 0.000 0.804 131 E CB -0.179 29.564 29.700 0.072 0.000 0.745 131 E HN 0.386 nan 8.360 nan 0.000 0.458 132 I N 1.433 122.005 120.570 0.003 0.000 2.127 132 I HA -0.301 3.829 4.170 -0.065 0.000 0.241 132 I C 2.323 178.527 176.117 0.145 0.000 1.075 132 I CA 1.414 62.779 61.300 0.107 0.000 1.334 132 I CB -0.262 37.803 38.000 0.108 0.000 1.040 132 I HN 0.096 nan 8.210 nan 0.000 0.405 133 E N 0.292 120.540 120.200 0.079 0.000 2.118 133 E HA -0.259 4.052 4.350 -0.065 0.000 0.195 133 E C 2.126 178.735 176.600 0.015 0.000 0.992 133 E CA 1.068 57.503 56.400 0.058 0.000 0.804 133 E CB -0.163 29.554 29.700 0.027 0.000 0.741 133 E HN 0.281 nan 8.360 nan 0.000 0.458 134 L N -0.303 120.907 121.223 -0.022 0.000 2.083 134 L HA -0.141 4.160 4.340 -0.065 0.000 0.209 134 L C 1.646 178.331 176.870 -0.308 0.000 1.083 134 L CA 1.688 56.440 54.840 -0.147 0.000 0.752 134 L CB -0.162 41.819 42.059 -0.131 0.000 0.899 134 L HN 0.040 nan 8.230 nan 0.000 0.433 135 F N -2.633 117.133 119.950 -0.307 0.000 2.746 135 F HA 0.233 4.723 4.527 -0.062 0.000 0.297 135 F C 0.223 175.708 175.800 -0.524 0.000 1.113 135 F CA -0.197 57.550 58.000 -0.422 0.000 1.367 135 F CB 0.165 38.854 39.000 -0.519 0.000 1.111 135 F HN -0.212 nan 8.300 nan 0.000 0.590 136 F N 0.023 119.988 119.950 0.025 0.000 2.557 136 F HA 0.311 4.798 4.527 -0.066 0.000 0.316 136 F C -0.360 175.433 175.800 -0.011 0.000 1.141 136 F CA -1.519 56.492 58.000 0.018 0.000 0.922 136 F CB 0.993 40.017 39.000 0.040 0.000 1.194 136 F HN -0.331 nan 8.300 nan 0.000 0.443 137 D N 2.274 122.756 120.400 0.137 0.000 2.389 137 D HA 0.029 4.630 4.640 -0.065 0.000 0.247 137 D C 1.279 177.650 176.300 0.118 0.000 1.128 137 D CA 0.186 54.238 54.000 0.087 0.000 0.884 137 D CB 1.376 42.199 40.800 0.039 0.000 1.194 137 D HN 0.726 nan 8.370 nan 0.000 0.441 138 E N 2.368 122.612 120.200 0.074 0.000 2.164 138 E HA -0.303 4.008 4.350 -0.065 0.000 0.206 138 E C 1.002 177.632 176.600 0.049 0.000 1.032 138 E CA 2.186 58.617 56.400 0.053 0.000 0.832 138 E CB -0.018 29.700 29.700 0.029 0.000 0.742 138 E HN 0.579 nan 8.360 nan 0.000 0.460 139 D N -0.384 120.045 120.400 0.048 0.000 2.371 139 D HA -0.152 4.449 4.640 -0.065 0.000 0.221 139 D C 1.100 177.435 176.300 0.057 0.000 0.986 139 D CA 0.799 54.823 54.000 0.041 0.000 0.899 139 D CB -0.218 40.600 40.800 0.029 0.000 0.902 139 D HN 0.497 nan 8.370 nan 0.000 0.530 140 E N 0.006 120.267 120.200 0.101 0.000 2.435 140 E HA 0.133 4.444 4.350 -0.065 0.000 0.195 140 E C 0.481 177.141 176.600 0.101 0.000 1.029 140 E CA 0.002 56.491 56.400 0.149 0.000 0.865 140 E CB 0.383 30.260 29.700 0.294 0.000 0.833 140 E HN 0.352 nan 8.360 nan 0.000 0.510 141 L N 0.846 122.094 121.223 0.041 0.000 2.360 141 L HA 0.357 4.658 4.340 -0.065 0.000 0.271 141 L C -0.301 176.571 176.870 0.002 0.000 1.057 141 L CA -0.913 53.905 54.840 -0.036 0.000 0.803 141 L CB 1.505 43.522 42.059 -0.070 0.000 1.207 141 L HN -0.226 nan 8.230 nan 0.000 0.445 142 V N 0.614 120.543 119.914 0.025 0.000 2.444 142 V HA 0.239 4.320 4.120 -0.065 0.000 0.294 142 V C -0.574 175.659 176.094 0.231 0.000 1.022 142 V CA -0.731 61.623 62.300 0.089 0.000 0.850 142 V CB 1.726 33.554 31.823 0.008 0.000 0.992 142 V HN 0.644 nan 8.190 nan 0.000 0.426 143 D N 6.190 126.693 120.400 0.171 0.000 2.316 143 D HA 0.346 4.947 4.640 -0.065 0.000 0.245 143 D C -0.671 175.817 176.300 0.313 0.000 1.171 143 D CA 0.157 54.260 54.000 0.172 0.000 0.856 143 D CB 1.237 42.072 40.800 0.059 0.000 1.090 143 D HN 0.640 nan 8.370 nan 0.000 0.476 144 W N 1.514 122.806 121.300 -0.012 0.000 2.961 144 W HA 0.404 5.023 4.660 -0.067 0.000 0.368 144 W C -1.645 174.893 176.519 0.033 0.000 1.213 144 W CA -0.947 56.402 57.345 0.007 0.000 1.173 144 W CB 0.521 29.985 29.460 0.006 0.000 1.487 144 W HN 0.034 nan 8.180 nan 0.000 0.585 145 D N 1.889 122.318 120.400 0.048 0.000 2.492 145 D HA 0.181 4.781 4.640 -0.065 0.000 0.248 145 D C -0.907 175.295 176.300 -0.164 0.000 1.101 145 D CA -0.441 53.476 54.000 -0.139 0.000 0.840 145 D CB 2.798 43.600 40.800 0.003 0.000 1.209 145 D HN 0.318 nan 8.370 nan 0.000 0.524 146 Q N 2.631 122.172 119.800 -0.432 0.000 2.243 146 Q HA 0.158 4.459 4.340 -0.065 0.000 0.252 146 Q C 1.824 177.814 176.000 -0.017 0.000 0.909 146 Q CA -0.651 55.004 55.803 -0.246 0.000 0.922 146 Q CB 1.214 29.707 28.738 -0.409 0.000 1.215 146 Q HN 0.546 nan 8.270 nan 0.000 0.427 147 I N 1.110 121.736 120.570 0.093 0.000 2.399 147 I HA -0.261 3.869 4.170 -0.065 0.000 0.254 147 I C 0.323 176.517 176.117 0.128 0.000 1.146 147 I CA 1.761 63.130 61.300 0.115 0.000 1.412 147 I CB -0.496 37.586 38.000 0.136 0.000 1.076 147 I HN 0.709 nan 8.210 nan 0.000 0.432 148 D N 2.158 122.615 120.400 0.094 0.000 2.149 148 D HA -0.169 4.432 4.640 -0.065 0.000 0.198 148 D C 2.540 178.880 176.300 0.065 0.000 0.990 148 D CA 2.280 56.334 54.000 0.089 0.000 0.839 148 D CB 0.022 40.848 40.800 0.044 0.000 0.948 148 D HN 0.623 nan 8.370 nan 0.000 0.460 149 S N -0.243 115.472 115.700 0.024 0.000 2.370 149 S HA -0.210 4.221 4.470 -0.065 0.000 0.226 149 S C 2.060 176.673 174.600 0.022 0.000 1.033 149 S CA 1.139 59.358 58.200 0.033 0.000 1.011 149 S CB -0.612 62.668 63.200 0.133 0.000 0.852 149 S HN 0.065 nan 8.310 nan 0.000 0.457 150 S N 0.645 116.342 115.700 -0.005 0.000 2.428 150 S HA -0.141 4.289 4.470 -0.065 0.000 0.240 150 S C 1.026 175.378 174.600 -0.414 0.000 1.036 150 S CA 1.714 59.801 58.200 -0.187 0.000 1.009 150 S CB -0.434 62.655 63.200 -0.185 0.000 0.803 150 S HN 0.840 nan 8.310 nan 0.000 0.486 151 W N -0.893 120.379 121.300 -0.047 0.000 2.940 151 W HA 0.446 5.067 4.660 -0.066 0.000 0.297 151 W C 1.409 177.847 176.519 -0.134 0.000 1.149 151 W CA -0.527 56.779 57.345 -0.066 0.000 1.564 151 W CB -0.136 29.293 29.460 -0.052 0.000 1.010 151 W HN 0.129 nan 8.180 nan 0.000 0.578 152 L N -0.470 120.706 121.223 -0.079 0.000 2.240 152 L HA 0.076 4.376 4.340 -0.065 0.000 0.211 152 L C -0.401 176.118 176.870 -0.586 0.000 1.106 152 L CA 1.257 55.846 54.840 -0.418 0.000 0.793 152 L CB -0.604 41.018 42.059 -0.727 0.000 0.927 152 L HN -0.156 nan 8.230 nan 0.000 0.446 153 Y N -1.043 119.241 120.300 -0.025 0.000 2.442 153 Y HA 0.416 4.928 4.550 -0.064 0.000 0.344 153 Y C 0.448 176.301 175.900 -0.078 0.000 0.976 153 Y CA -1.690 56.374 58.100 -0.058 0.000 1.040 153 Y CB 1.041 39.446 38.460 -0.091 0.000 1.228 153 Y HN -0.047 nan 8.280 nan 0.000 0.451 154 E N 0.000 120.264 120.200 0.107 0.000 2.725 154 E HA 0.000 4.311 4.350 -0.065 0.000 0.291 154 E CA 0.000 56.413 56.400 0.022 0.000 0.976 154 E CB 0.000 29.712 29.700 0.020 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440