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 2z3f_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIVNILSVNV LNNPAKFSDP YKFEITFECL EPLKSDLEWK LTYVGSATSQ DATA SEQUENCE SYDQILDTLL VGPIPIGINK FVFEADPPNI DLLPQLSDVL GVTVILLSCA DATA SEQUENCE YEDNEFVRVG YYVNNEMEGL NLQEMDDAEI KKVKVDISKV WRSILAEKPR DATA SEQUENCE VTRFNIQWDN 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 0.000 174.215 174.600 -0.641 0.000 1.055 2 S CA 0.000 58.096 58.200 -0.174 0.000 1.107 2 S CB 0.000 63.260 63.200 0.099 0.000 0.593 3 I N 2.902 122.542 120.570 -1.550 0.000 2.761 3 I HA 0.145 4.315 4.170 -0.000 0.000 0.261 3 I C 0.570 176.203 176.117 -0.806 0.000 1.198 3 I CA 0.831 61.399 61.300 -1.219 0.000 1.482 3 I CB -0.316 36.765 38.000 -1.532 0.000 1.100 3 I HN 0.343 nan 8.210 nan 0.000 0.445 4 V N 2.898 122.323 119.914 -0.815 0.000 2.531 4 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 4 V C -0.605 175.566 176.094 0.127 0.000 1.034 4 V CA -0.693 61.495 62.300 -0.187 0.000 0.865 4 V CB 2.226 34.009 31.823 -0.068 0.000 0.995 4 V HN 0.258 nan 8.190 nan 0.000 0.424 5 N N 4.385 123.230 118.700 0.243 0.000 2.371 5 N HA 0.527 5.267 4.740 -0.000 0.000 0.291 5 N C -0.822 174.898 175.510 0.351 0.000 1.053 5 N CA -0.462 52.753 53.050 0.276 0.000 0.870 5 N CB 2.757 41.332 38.487 0.147 0.000 1.503 5 N HN 0.518 nan 8.380 nan 0.000 0.485 6 I N 2.607 123.397 120.570 0.367 0.000 2.517 6 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 6 I C 1.738 178.004 176.117 0.249 0.000 1.106 6 I CA -0.085 61.439 61.300 0.374 0.000 1.402 6 I CB 0.791 39.004 38.000 0.356 0.000 1.399 6 I HN 0.404 nan 8.210 nan 0.000 0.535 7 L N 4.640 126.001 121.223 0.230 0.000 2.102 7 L HA 0.069 4.409 4.340 -0.000 0.000 0.202 7 L C 0.841 177.788 176.870 0.128 0.000 1.076 7 L CA 0.753 55.681 54.840 0.147 0.000 0.761 7 L CB -0.227 41.898 42.059 0.111 0.000 0.921 7 L HN 0.820 nan 8.230 nan 0.000 0.444 8 S N -1.161 114.622 115.700 0.138 0.000 2.552 8 S HA 0.491 4.961 4.470 -0.000 0.000 0.272 8 S C -1.077 173.594 174.600 0.118 0.000 1.150 8 S CA -0.771 57.500 58.200 0.119 0.000 0.849 8 S CB 2.152 65.404 63.200 0.086 0.000 1.113 8 S HN -0.058 nan 8.310 nan 0.000 0.458 9 V N 1.699 121.697 119.914 0.140 0.000 2.525 9 V HA 0.707 4.827 4.120 -0.000 0.000 0.299 9 V C -1.752 174.420 176.094 0.131 0.000 1.034 9 V CA -0.533 61.848 62.300 0.135 0.000 0.863 9 V CB 1.583 33.514 31.823 0.179 0.000 0.999 9 V HN 0.947 nan 8.190 nan 0.000 0.423 10 N N 4.424 123.172 118.700 0.079 0.000 2.372 10 N HA 0.555 5.295 4.740 -0.000 0.000 0.291 10 N C -0.825 174.673 175.510 -0.020 0.000 1.024 10 N CA -0.343 52.725 53.050 0.030 0.000 0.873 10 N CB 2.315 40.806 38.487 0.006 0.000 1.206 10 N HN 0.602 nan 8.380 nan 0.000 0.486 11 V N 3.304 123.160 119.914 -0.097 0.000 2.406 11 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 11 V C 1.685 177.673 176.094 -0.177 0.000 1.043 11 V CA -0.389 61.754 62.300 -0.261 0.000 0.915 11 V CB 1.084 32.720 31.823 -0.311 0.000 0.988 11 V HN 0.580 nan 8.190 nan 0.000 0.466 12 L N 3.456 124.564 121.223 -0.193 0.000 2.068 12 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 12 L C 0.952 177.755 176.870 -0.112 0.000 1.076 12 L CA 0.679 55.446 54.840 -0.122 0.000 0.753 12 L CB -0.178 41.816 42.059 -0.108 0.000 0.910 12 L HN 0.850 nan 8.230 nan 0.000 0.439 13 N N 0.551 119.160 118.700 -0.152 0.000 2.699 13 N HA 0.166 4.906 4.740 -0.000 0.000 0.232 13 N C -1.179 174.266 175.510 -0.108 0.000 1.027 13 N CA -0.158 52.822 53.050 -0.117 0.000 0.920 13 N CB 0.707 39.108 38.487 -0.144 0.000 1.148 13 N HN 0.081 nan 8.380 nan 0.000 0.509 14 N N 1.856 120.529 118.700 -0.046 0.000 2.478 14 N HA 0.420 5.160 4.740 -0.000 0.000 0.291 14 N C -2.666 172.871 175.510 0.045 0.000 1.090 14 N CA -0.897 52.148 53.050 -0.010 0.000 0.911 14 N CB 1.909 40.370 38.487 -0.043 0.000 1.546 14 N HN 0.320 nan 8.380 nan 0.000 0.500 15 P HA 0.603 nan 4.420 nan 0.000 0.275 15 P C -1.349 176.117 177.300 0.276 0.000 1.266 15 P CA -0.584 62.641 63.100 0.207 0.000 0.793 15 P CB 1.148 33.027 31.700 0.299 0.000 1.074 16 A N -0.060 122.864 122.820 0.172 0.000 2.593 16 A HA 0.518 4.838 4.320 -0.000 0.000 0.290 16 A C -0.661 176.556 177.584 -0.613 0.000 1.126 16 A CA -0.873 51.035 52.037 -0.215 0.000 0.695 16 A CB 1.131 19.966 19.000 -0.275 0.000 1.290 16 A HN 0.465 nan 8.150 nan 0.000 0.414 17 K N 0.075 119.834 120.400 -1.069 0.000 2.295 17 K HA 0.194 4.514 4.320 -0.000 0.000 0.270 17 K C 0.567 176.874 176.600 -0.488 0.000 1.011 17 K CA -0.085 55.593 56.287 -1.016 0.000 0.953 17 K CB 0.430 32.411 32.500 -0.865 0.000 0.956 17 K HN 0.631 nan 8.250 nan 0.000 0.477 18 F N 2.181 121.886 119.950 -0.409 0.000 2.120 18 F HA -0.276 4.251 4.527 0.000 0.000 0.300 18 F C 2.010 177.628 175.800 -0.303 0.000 1.095 18 F CA 2.171 60.015 58.000 -0.259 0.000 1.249 18 F CB 0.037 38.944 39.000 -0.154 0.000 0.995 18 F HN 0.560 nan 8.300 nan 0.000 0.480 19 S N -1.412 114.222 115.700 -0.110 0.000 2.575 19 S HA 0.072 4.542 4.470 -0.000 0.000 0.215 19 S C 0.130 174.564 174.600 -0.276 0.000 0.966 19 S CA -0.395 57.714 58.200 -0.151 0.000 0.911 19 S CB -0.589 62.599 63.200 -0.020 0.000 0.780 19 S HN 0.176 nan 8.310 nan 0.000 0.514 20 D N 4.003 124.176 120.400 -0.378 0.000 2.382 20 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 20 D C -2.504 173.526 176.300 -0.451 0.000 1.120 20 D CA -1.543 52.234 54.000 -0.371 0.000 0.890 20 D CB 0.785 41.344 40.800 -0.402 0.000 1.201 20 D HN 0.167 nan 8.370 nan 0.000 0.433 21 P HA 0.025 nan 4.420 nan 0.000 0.269 21 P C -0.648 176.423 177.300 -0.382 0.000 1.215 21 P CA 0.045 62.964 63.100 -0.301 0.000 0.780 21 P CB 0.202 31.809 31.700 -0.155 0.000 0.898 22 Y N 1.036 121.197 120.300 -0.232 0.000 2.335 22 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 22 Y C 1.145 176.850 175.900 -0.325 0.000 1.094 22 Y CA 0.512 58.423 58.100 -0.315 0.000 1.253 22 Y CB 0.666 39.003 38.460 -0.205 0.000 1.203 22 Y HN 0.078 nan 8.280 nan 0.000 0.508 23 K N 4.708 124.927 120.400 -0.301 0.000 2.535 23 K HA 0.401 4.721 4.320 -0.000 0.000 0.253 23 K C -1.655 174.720 176.600 -0.374 0.000 0.953 23 K CA -0.466 55.683 56.287 -0.229 0.000 0.863 23 K CB 1.055 33.457 32.500 -0.164 0.000 1.111 23 K HN 0.413 nan 8.250 nan 0.000 0.431 24 F N 1.264 121.153 119.950 -0.102 0.000 2.469 24 F HA 0.272 4.799 4.527 -0.000 0.000 0.332 24 F C 0.515 176.210 175.800 -0.175 0.000 1.103 24 F CA -0.751 57.171 58.000 -0.129 0.000 0.979 24 F CB 1.688 40.612 39.000 -0.126 0.000 1.137 24 F HN 0.386 nan 8.300 nan 0.000 0.463 25 E N 4.146 124.341 120.200 -0.009 0.000 2.092 25 E HA 0.479 4.829 4.350 -0.000 0.000 0.271 25 E C -1.163 175.336 176.600 -0.168 0.000 0.919 25 E CA -0.325 56.002 56.400 -0.123 0.000 0.760 25 E CB 0.781 30.441 29.700 -0.068 0.000 1.106 25 E HN 0.534 nan 8.360 nan 0.000 0.408 26 I N 3.388 123.700 120.570 -0.429 0.000 2.377 26 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 26 I C -0.238 175.806 176.117 -0.123 0.000 0.987 26 I CA -0.505 60.574 61.300 -0.369 0.000 1.185 26 I CB 2.129 39.645 38.000 -0.807 0.000 1.341 26 I HN 0.382 nan 8.210 nan 0.000 0.455 27 T N 6.717 121.317 114.554 0.078 0.000 2.812 27 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 27 T C -0.703 174.172 174.700 0.293 0.000 0.990 27 T CA -0.431 61.762 62.100 0.154 0.000 0.960 27 T CB 0.811 69.717 68.868 0.065 0.000 0.948 27 T HN 0.411 nan 8.240 nan 0.000 0.438 28 F N 0.471 120.528 119.950 0.178 0.000 2.613 28 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 28 F C -0.627 175.269 175.800 0.159 0.000 1.075 28 F CA -1.451 56.682 58.000 0.221 0.000 0.945 28 F CB 1.395 40.620 39.000 0.375 0.000 1.310 28 F HN 0.499 nan 8.300 nan 0.000 0.467 29 E N 1.279 121.600 120.200 0.202 0.000 2.166 29 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 29 E C -1.693 174.982 176.600 0.123 0.000 0.941 29 E CA -0.852 55.578 56.400 0.049 0.000 0.784 29 E CB 1.790 31.514 29.700 0.039 0.000 1.115 29 E HN 0.849 nan 8.360 nan 0.000 0.399 30 C N 5.507 124.824 119.300 0.028 0.000 2.319 30 C HA 0.428 4.888 4.460 -0.000 0.000 0.323 30 C C 1.052 175.999 174.990 -0.071 0.000 1.277 30 C CA -0.581 58.444 59.018 0.011 0.000 1.517 30 C CB -0.715 27.076 27.740 0.086 0.000 2.206 30 C HN 1.025 nan 8.230 nan 0.000 0.486 31 L N 2.981 124.118 121.223 -0.142 0.000 2.042 31 L HA 0.202 4.542 4.340 -0.000 0.000 0.204 31 L C 1.281 178.071 176.870 -0.132 0.000 1.130 31 L CA 0.789 55.543 54.840 -0.143 0.000 0.779 31 L CB -0.715 41.232 42.059 -0.188 0.000 0.918 31 L HN 0.651 nan 8.230 nan 0.000 0.450 32 E N 0.538 120.631 120.200 -0.178 0.000 2.312 32 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 32 E C -2.289 174.244 176.600 -0.112 0.000 1.122 32 E CA -1.954 54.365 56.400 -0.136 0.000 0.922 32 E CB 0.322 29.928 29.700 -0.155 0.000 1.109 32 E HN 0.109 nan 8.360 nan 0.000 0.442 33 P HA 0.228 nan 4.420 nan 0.000 0.279 33 P C -0.908 176.379 177.300 -0.020 0.000 1.252 33 P CA -0.124 62.960 63.100 -0.026 0.000 0.811 33 P CB 0.755 32.453 31.700 -0.004 0.000 1.035 34 L N 1.160 122.401 121.223 0.030 0.000 2.354 34 L HA 0.427 4.767 4.340 -0.000 0.000 0.264 34 L C 1.484 178.451 176.870 0.162 0.000 1.008 34 L CA -0.742 54.154 54.840 0.094 0.000 0.819 34 L CB 2.092 44.195 42.059 0.073 0.000 1.339 34 L HN 0.262 nan 8.230 nan 0.000 0.420 35 K N 0.106 120.638 120.400 0.221 0.000 2.099 35 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 35 K C 0.521 177.203 176.600 0.137 0.000 1.047 35 K CA 0.495 56.871 56.287 0.149 0.000 0.963 35 K CB 0.143 32.714 32.500 0.119 0.000 0.759 35 K HN 0.592 nan 8.250 nan 0.000 0.451 36 S N 1.225 117.025 115.700 0.167 0.000 2.681 36 S HA 0.152 4.622 4.470 -0.000 0.000 0.270 36 S C -0.189 174.485 174.600 0.123 0.000 1.209 36 S CA -0.862 57.342 58.200 0.007 0.000 0.988 36 S CB 0.662 63.665 63.200 -0.328 0.000 1.006 36 S HN 0.054 nan 8.310 nan 0.000 0.558 37 D N 0.413 120.820 120.400 0.012 0.000 2.348 37 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 37 D C -0.196 176.153 176.300 0.081 0.000 1.110 37 D CA -0.342 53.693 54.000 0.058 0.000 0.967 37 D CB 0.486 41.283 40.800 -0.004 0.000 1.139 37 D HN 0.277 nan 8.370 nan 0.000 0.466 38 L N 0.966 122.243 121.223 0.090 0.000 2.331 38 L HA 0.184 4.524 4.340 -0.000 0.000 0.278 38 L C 0.448 177.248 176.870 -0.117 0.000 1.106 38 L CA -0.118 54.730 54.840 0.014 0.000 0.824 38 L CB 0.457 42.511 42.059 -0.008 0.000 1.142 38 L HN 0.167 nan 8.230 nan 0.000 0.443 39 E N 3.160 123.221 120.200 -0.232 0.000 2.103 39 E HA 0.165 4.515 4.350 -0.000 0.000 0.254 39 E C -1.356 175.045 176.600 -0.331 0.000 0.940 39 E CA -0.366 55.909 56.400 -0.209 0.000 0.771 39 E CB 0.535 30.135 29.700 -0.166 0.000 1.153 39 E HN 0.323 nan 8.360 nan 0.000 0.428 40 W N 2.455 123.615 121.300 -0.233 0.000 2.313 40 W HA 0.370 5.030 4.660 -0.000 0.000 0.328 40 W C 0.476 176.868 176.519 -0.212 0.000 1.197 40 W CA -0.329 56.843 57.345 -0.288 0.000 1.235 40 W CB 0.853 30.018 29.460 -0.491 0.000 1.158 40 W HN 0.206 nan 8.180 nan 0.000 0.578 41 K N 1.852 122.374 120.400 0.204 0.000 2.527 41 K HA 0.679 4.999 4.320 -0.000 0.000 0.260 41 K C -2.253 174.575 176.600 0.381 0.000 0.937 41 K CA -0.959 55.488 56.287 0.266 0.000 0.826 41 K CB 1.753 34.302 32.500 0.081 0.000 1.359 41 K HN 0.451 nan 8.250 nan 0.000 0.434 42 L N 1.909 123.314 121.223 0.303 0.000 2.410 42 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 42 L C -1.538 175.344 176.870 0.020 0.000 0.983 42 L CA 0.121 55.010 54.840 0.082 0.000 0.822 42 L CB 2.427 44.423 42.059 -0.105 0.000 1.285 42 L HN 0.676 nan 8.230 nan 0.000 0.409 43 T N 3.910 118.459 114.554 -0.007 0.000 2.840 43 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 43 T C -1.357 173.363 174.700 0.034 0.000 0.991 43 T CA -0.145 61.970 62.100 0.024 0.000 0.964 43 T CB 0.706 69.585 68.868 0.017 0.000 0.954 43 T HN 0.400 nan 8.240 nan 0.000 0.438 44 Y N 3.692 123.968 120.300 -0.039 0.000 2.350 44 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 44 Y C -0.329 175.594 175.900 0.038 0.000 1.006 44 Y CA -0.710 57.385 58.100 -0.010 0.000 1.166 44 Y CB 0.679 39.154 38.460 0.026 0.000 1.168 44 Y HN 0.375 nan 8.280 nan 0.000 0.502 45 V N 8.018 127.723 119.914 -0.349 0.000 2.372 45 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 45 V C 1.078 176.995 176.094 -0.295 0.000 1.055 45 V CA 0.817 62.983 62.300 -0.223 0.000 0.930 45 V CB 0.587 32.304 31.823 -0.176 0.000 1.031 45 V HN 1.138 nan 8.190 nan 0.000 0.479 46 G N 3.488 112.316 108.800 0.046 0.000 2.464 46 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 46 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 46 G C 0.673 175.592 174.900 0.032 0.000 1.138 46 G CA 0.656 45.861 45.100 0.176 0.000 0.793 46 G HN 0.628 nan 8.290 nan 0.000 0.539 47 S N -1.474 114.244 115.700 0.031 0.000 2.619 47 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 47 S C 0.951 175.556 174.600 0.010 0.000 1.150 47 S CA 0.183 58.372 58.200 -0.019 0.000 0.978 47 S CB 1.453 64.653 63.200 0.001 0.000 1.041 47 S HN 0.404 nan 8.310 nan 0.000 0.485 48 A N 2.985 125.801 122.820 -0.006 0.000 1.908 48 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 48 A C 2.054 179.652 177.584 0.024 0.000 1.181 48 A CA 2.522 54.565 52.037 0.010 0.000 0.627 48 A CB -1.228 17.779 19.000 0.012 0.000 0.818 48 A HN 1.116 nan 8.150 nan 0.000 0.445 49 T N -4.427 110.143 114.554 0.027 0.000 3.065 49 T HA 0.309 4.659 4.350 -0.000 0.000 0.252 49 T C 0.543 175.283 174.700 0.067 0.000 1.099 49 T CA 0.777 62.901 62.100 0.040 0.000 1.063 49 T CB -0.051 68.836 68.868 0.032 0.000 0.948 49 T HN 0.419 nan 8.240 nan 0.000 0.506 50 S N -0.154 115.608 115.700 0.103 0.000 2.603 50 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 50 S C 0.122 174.812 174.600 0.151 0.000 1.168 50 S CA -0.672 57.613 58.200 0.142 0.000 0.963 50 S CB 1.964 65.301 63.200 0.229 0.000 1.078 50 S HN 0.273 nan 8.310 nan 0.000 0.477 51 Q N 2.265 122.115 119.800 0.084 0.000 2.437 51 Q HA -0.046 4.294 4.340 -0.000 0.000 0.210 51 Q C 1.750 177.778 176.000 0.047 0.000 0.972 51 Q CA 1.454 57.291 55.803 0.057 0.000 0.903 51 Q CB -0.014 28.738 28.738 0.023 0.000 0.967 51 Q HN 0.864 nan 8.270 nan 0.000 0.486 52 S N -1.119 114.598 115.700 0.028 0.000 2.453 52 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 52 S C 1.010 175.490 174.600 -0.201 0.000 1.005 52 S CA 0.480 58.613 58.200 -0.111 0.000 0.949 52 S CB -0.258 62.828 63.200 -0.190 0.000 0.774 52 S HN 0.452 nan 8.310 nan 0.000 0.510 53 Y N 2.076 122.400 120.300 0.039 0.000 2.462 53 Y HA 0.341 4.891 4.550 -0.000 0.000 0.293 53 Y C 0.113 176.062 175.900 0.082 0.000 1.195 53 Y CA -0.961 57.177 58.100 0.063 0.000 1.276 53 Y CB -0.519 37.984 38.460 0.072 0.000 1.082 53 Y HN 0.162 nan 8.280 nan 0.000 0.514 54 D N 1.518 122.009 120.400 0.151 0.000 2.458 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 54 D C -0.177 176.197 176.300 0.124 0.000 1.146 54 D CA 0.468 54.541 54.000 0.122 0.000 0.877 54 D CB 0.571 41.407 40.800 0.061 0.000 1.176 54 D HN 0.328 nan 8.370 nan 0.000 0.461 55 Q N 1.807 121.707 119.800 0.167 0.000 2.348 55 Q HA 0.419 4.759 4.340 -0.000 0.000 0.265 55 Q C -0.216 175.850 176.000 0.109 0.000 0.998 55 Q CA -0.561 55.325 55.803 0.139 0.000 0.831 55 Q CB 1.886 30.728 28.738 0.172 0.000 1.251 55 Q HN 0.400 nan 8.270 nan 0.000 0.456 56 I N 4.262 124.876 120.570 0.073 0.000 2.329 56 I HA -0.063 4.107 4.170 -0.000 0.000 0.295 56 I C 1.134 177.294 176.117 0.072 0.000 1.109 56 I CA 0.137 61.476 61.300 0.065 0.000 1.297 56 I CB 0.439 38.469 38.000 0.050 0.000 1.433 56 I HN 0.642 nan 8.210 nan 0.000 0.509 57 L N 4.795 126.062 121.223 0.073 0.000 2.093 57 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 57 L C 0.428 177.348 176.870 0.083 0.000 1.085 57 L CA 1.224 56.104 54.840 0.066 0.000 0.755 57 L CB -0.193 41.890 42.059 0.040 0.000 0.904 57 L HN 0.648 nan 8.230 nan 0.000 0.435 58 D N -1.946 118.531 120.400 0.127 0.000 2.783 58 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 58 D C -1.129 175.369 176.300 0.330 0.000 1.206 58 D CA -0.027 54.091 54.000 0.197 0.000 0.740 58 D CB 1.746 42.663 40.800 0.195 0.000 1.313 58 D HN -0.031 nan 8.370 nan 0.000 0.427 59 T N -1.301 113.429 114.554 0.294 0.000 2.901 59 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 59 T C -1.117 173.682 174.700 0.165 0.000 1.084 59 T CA -0.799 61.438 62.100 0.229 0.000 1.008 59 T CB 2.110 71.038 68.868 0.101 0.000 1.170 59 T HN 0.294 nan 8.240 nan 0.000 0.509 60 L N 1.032 122.246 121.223 -0.016 0.000 2.526 60 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 60 L C -1.894 174.945 176.870 -0.053 0.000 0.943 60 L CA -0.794 54.010 54.840 -0.059 0.000 0.859 60 L CB 1.821 43.739 42.059 -0.236 0.000 1.313 60 L HN 0.842 nan 8.230 nan 0.000 0.406 61 L N 5.428 126.632 121.223 -0.031 0.000 2.276 61 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 61 L C -0.658 176.170 176.870 -0.070 0.000 1.061 61 L CA -0.797 54.022 54.840 -0.034 0.000 0.807 61 L CB 1.595 43.638 42.059 -0.027 0.000 1.177 61 L HN 0.374 nan 8.230 nan 0.000 0.429 62 V N 2.661 122.523 119.914 -0.087 0.000 2.384 62 V HA 0.922 5.042 4.120 -0.000 0.000 0.287 62 V C 0.387 176.454 176.094 -0.045 0.000 1.020 62 V CA -0.337 61.853 62.300 -0.183 0.000 0.850 62 V CB 1.208 32.735 31.823 -0.493 0.000 0.987 62 V HN 0.964 nan 8.190 nan 0.000 0.436 63 G N 4.913 113.707 108.800 -0.011 0.000 2.338 63 G HA2 0.577 4.537 3.960 -0.000 0.000 0.295 63 G HA3 0.577 4.537 3.960 -0.000 0.000 0.295 63 G C -3.253 171.672 174.900 0.041 0.000 1.461 63 G CA -0.697 44.429 45.100 0.043 0.000 0.817 63 G HN 0.582 nan 8.290 nan 0.000 0.556 64 P HA 0.439 nan 4.420 nan 0.000 0.275 64 P C -0.164 177.197 177.300 0.101 0.000 1.228 64 P CA -0.492 62.653 63.100 0.074 0.000 0.786 64 P CB 0.982 32.718 31.700 0.060 0.000 0.927 65 I N 4.042 124.694 120.570 0.136 0.000 2.483 65 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 65 I C -1.667 174.525 176.117 0.125 0.000 1.112 65 I CA -1.953 59.459 61.300 0.186 0.000 1.350 65 I CB -0.855 37.279 38.000 0.224 0.000 1.419 65 I HN 0.228 nan 8.210 nan 0.000 0.523 66 P HA 0.223 nan 4.420 nan 0.000 0.272 66 P C 0.086 177.405 177.300 0.032 0.000 1.248 66 P CA -0.262 62.866 63.100 0.047 0.000 0.799 66 P CB 0.867 32.581 31.700 0.023 0.000 0.997 67 I N -0.542 120.028 120.570 0.001 0.000 2.488 67 I HA 0.494 4.664 4.170 -0.000 0.000 0.299 67 I C 1.170 177.261 176.117 -0.043 0.000 0.984 67 I CA 0.714 62.002 61.300 -0.020 0.000 1.250 67 I CB 1.052 39.037 38.000 -0.025 0.000 1.389 67 I HN 0.706 nan 8.210 nan 0.000 0.488 68 G N 6.097 114.862 108.800 -0.059 0.000 2.715 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.221 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.221 68 G C -0.860 173.968 174.900 -0.120 0.000 1.204 68 G CA -0.744 44.313 45.100 -0.073 0.000 1.063 68 G HN 0.371 nan 8.290 nan 0.000 0.586 69 I N 2.884 123.373 120.570 -0.136 0.000 2.439 69 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 69 I C -0.801 175.176 176.117 -0.234 0.000 1.021 69 I CA -1.022 60.170 61.300 -0.181 0.000 1.091 69 I CB 0.995 38.937 38.000 -0.097 0.000 1.242 69 I HN 0.495 nan 8.210 nan 0.000 0.439 70 N N 6.195 124.627 118.700 -0.448 0.000 2.229 70 N HA 0.529 5.269 4.740 -0.000 0.000 0.298 70 N C -0.860 174.512 175.510 -0.230 0.000 1.114 70 N CA -0.749 52.065 53.050 -0.393 0.000 0.776 70 N CB 3.469 41.614 38.487 -0.570 0.000 1.501 70 N HN 0.531 nan 8.380 nan 0.000 0.474 71 K N -0.187 120.238 120.400 0.043 0.000 2.435 71 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 71 K C -1.280 175.535 176.600 0.358 0.000 0.954 71 K CA -0.695 55.704 56.287 0.187 0.000 0.820 71 K CB 2.073 34.608 32.500 0.059 0.000 1.292 71 K HN 0.505 nan 8.250 nan 0.000 0.436 72 F N -1.895 118.106 119.950 0.085 0.000 2.745 72 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 72 F C -1.707 174.111 175.800 0.031 0.000 1.155 72 F CA -1.439 56.591 58.000 0.050 0.000 0.937 72 F CB 1.205 40.229 39.000 0.040 0.000 1.361 72 F HN 0.116 nan 8.300 nan 0.000 0.472 73 V N 2.507 122.473 119.914 0.087 0.000 2.370 73 V HA 0.300 4.420 4.120 -0.000 0.000 0.283 73 V C -1.038 175.176 176.094 0.199 0.000 1.023 73 V CA -0.475 61.831 62.300 0.009 0.000 0.857 73 V CB 1.235 33.093 31.823 0.058 0.000 0.985 73 V HN 0.617 nan 8.190 nan 0.000 0.443 74 F N 5.043 124.945 119.950 -0.080 0.000 2.371 74 F HA 0.467 4.994 4.527 0.000 0.000 0.363 74 F C 0.252 176.132 175.800 0.133 0.000 1.122 74 F CA -1.318 56.731 58.000 0.082 0.000 1.129 74 F CB 0.844 39.856 39.000 0.020 0.000 1.173 74 F HN 0.618 nan 8.300 nan 0.000 0.489 75 E N 4.457 124.822 120.200 0.275 0.000 2.134 75 E HA 0.671 5.021 4.350 -0.000 0.000 0.278 75 E C -1.543 175.027 176.600 -0.050 0.000 0.959 75 E CA -0.592 55.837 56.400 0.049 0.000 0.783 75 E CB 1.036 30.782 29.700 0.078 0.000 1.095 75 E HN 0.709 nan 8.360 nan 0.000 0.399 76 A N 4.575 127.309 122.820 -0.144 0.000 2.374 76 A HA 0.385 4.705 4.320 -0.000 0.000 0.305 76 A C -1.011 176.592 177.584 0.032 0.000 1.053 76 A CA -0.964 50.999 52.037 -0.123 0.000 0.726 76 A CB 1.117 19.899 19.000 -0.364 0.000 1.229 76 A HN 0.707 nan 8.150 nan 0.000 0.431 77 D N 3.274 123.695 120.400 0.034 0.000 2.474 77 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 77 D C -1.892 174.439 176.300 0.051 0.000 1.177 77 D CA -0.036 53.974 54.000 0.017 0.000 0.876 77 D CB 0.388 41.200 40.800 0.020 0.000 1.208 77 D HN 0.361 nan 8.370 nan 0.000 0.464 78 P HA 0.245 nan 4.420 nan 0.000 0.276 78 P C -2.685 174.550 177.300 -0.109 0.000 1.261 78 P CA -1.270 61.729 63.100 -0.168 0.000 0.800 78 P CB -0.217 31.295 31.700 -0.313 0.000 1.066 79 P HA 0.141 nan 4.420 nan 0.000 0.272 79 P C -0.146 177.124 177.300 -0.052 0.000 1.223 79 P CA 0.025 62.972 63.100 -0.255 0.000 0.784 79 P CB 0.124 31.364 31.700 -0.767 0.000 0.923 80 N N 2.249 120.944 118.700 -0.008 0.000 2.414 80 N HA 0.073 4.813 4.740 -0.000 0.000 0.256 80 N C 0.769 176.316 175.510 0.062 0.000 1.029 80 N CA -0.166 52.908 53.050 0.040 0.000 0.948 80 N CB 0.015 38.523 38.487 0.035 0.000 1.102 80 N HN 0.237 nan 8.380 nan 0.000 0.496 81 I N 2.953 123.564 120.570 0.068 0.000 2.361 81 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 81 I C 1.154 177.287 176.117 0.026 0.000 1.133 81 I CA 1.289 62.601 61.300 0.021 0.000 1.413 81 I CB 0.034 37.996 38.000 -0.063 0.000 1.073 81 I HN 0.523 nan 8.210 nan 0.000 0.424 82 D N 0.112 120.531 120.400 0.033 0.000 2.309 82 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 82 D C 1.885 178.230 176.300 0.074 0.000 0.968 82 D CA 1.003 55.027 54.000 0.041 0.000 0.882 82 D CB -0.027 40.793 40.800 0.032 0.000 0.918 82 D HN 0.396 nan 8.370 nan 0.000 0.503 83 L N 0.167 121.449 121.223 0.098 0.000 2.592 83 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 83 L C 0.891 177.912 176.870 0.252 0.000 1.127 83 L CA -0.114 54.817 54.840 0.152 0.000 0.884 83 L CB 0.018 42.157 42.059 0.134 0.000 1.065 83 L HN -0.114 nan 8.230 nan 0.000 0.457 84 L N 0.660 121.996 121.223 0.188 0.000 2.453 84 L HA 0.112 4.452 4.340 -0.000 0.000 0.261 84 L C -0.898 176.021 176.870 0.081 0.000 1.179 84 L CA -1.305 53.633 54.840 0.163 0.000 0.813 84 L CB 0.368 42.492 42.059 0.108 0.000 1.110 84 L HN -0.155 nan 8.230 nan 0.000 0.466 85 P HA -0.110 nan 4.420 nan 0.000 0.216 85 P C -0.874 176.375 177.300 -0.086 0.000 1.153 85 P CA 1.227 64.157 63.100 -0.282 0.000 0.848 85 P CB 0.294 31.635 31.700 -0.597 0.000 0.787 86 Q N -2.793 116.968 119.800 -0.066 0.000 2.416 86 Q HA 0.346 4.686 4.340 -0.000 0.000 0.281 86 Q C 0.070 176.057 176.000 -0.021 0.000 1.067 86 Q CA -0.873 54.912 55.803 -0.029 0.000 0.809 86 Q CB 0.981 29.701 28.738 -0.031 0.000 1.418 86 Q HN -0.255 nan 8.270 nan 0.000 0.411 87 L N 1.427 122.634 121.223 -0.026 0.000 2.127 87 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 87 L C 1.914 178.751 176.870 -0.055 0.000 1.089 87 L CA 2.669 57.479 54.840 -0.050 0.000 0.757 87 L CB -0.401 41.625 42.059 -0.055 0.000 0.899 87 L HN 0.898 nan 8.230 nan 0.000 0.434 88 S N -2.403 113.277 115.700 -0.033 0.000 2.515 88 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 88 S C 1.530 176.130 174.600 -0.001 0.000 0.987 88 S CA 0.712 58.899 58.200 -0.022 0.000 0.936 88 S CB -0.540 62.652 63.200 -0.013 0.000 0.766 88 S HN 0.441 nan 8.310 nan 0.000 0.528 89 D N 2.054 122.459 120.400 0.008 0.000 2.310 89 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 89 D C 2.148 178.512 176.300 0.106 0.000 0.965 89 D CA 1.024 55.048 54.000 0.039 0.000 0.879 89 D CB -0.270 40.546 40.800 0.027 0.000 0.921 89 D HN 0.526 nan 8.370 nan 0.000 0.510 90 V N -1.179 118.794 119.914 0.097 0.000 2.594 90 V HA -0.104 4.016 4.120 -0.000 0.000 0.253 90 V C 1.156 177.349 176.094 0.165 0.000 1.069 90 V CA 0.685 63.089 62.300 0.173 0.000 1.082 90 V CB -0.852 30.915 31.823 -0.094 0.000 0.680 90 V HN -0.015 nan 8.190 nan 0.000 0.469 91 L N 1.157 122.433 121.223 0.089 0.000 2.439 91 L HA 0.701 5.041 4.340 -0.000 0.000 0.261 91 L C 1.235 178.161 176.870 0.094 0.000 1.153 91 L CA 0.539 55.431 54.840 0.086 0.000 0.808 91 L CB 0.119 42.206 42.059 0.048 0.000 1.126 91 L HN 0.532 nan 8.230 nan 0.000 0.460 92 G N 1.110 109.966 108.800 0.092 0.000 2.525 92 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 92 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 92 G C -0.622 174.346 174.900 0.113 0.000 1.238 92 G CA -0.505 44.646 45.100 0.085 0.000 0.926 92 G HN 0.496 nan 8.290 nan 0.000 0.574 93 V N 2.202 122.178 119.914 0.103 0.000 2.406 93 V HA 0.642 4.762 4.120 -0.000 0.000 0.272 93 V C 1.015 177.198 176.094 0.148 0.000 1.043 93 V CA 0.639 63.022 62.300 0.138 0.000 0.915 93 V CB 0.488 32.382 31.823 0.118 0.000 0.988 93 V HN 1.432 nan 8.190 nan 0.000 0.466 94 T N 2.277 116.922 114.554 0.153 0.000 2.858 94 T HA 0.827 5.177 4.350 -0.000 0.000 0.285 94 T C -0.648 174.069 174.700 0.028 0.000 1.052 94 T CA -0.791 61.346 62.100 0.062 0.000 1.009 94 T CB 1.967 70.839 68.868 0.007 0.000 1.241 94 T HN 0.241 nan 8.240 nan 0.000 0.542 95 V N 1.349 121.188 119.914 -0.126 0.000 2.815 95 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 95 V C -0.213 175.776 176.094 -0.176 0.000 1.064 95 V CA -1.041 61.160 62.300 -0.165 0.000 0.952 95 V CB 1.445 33.144 31.823 -0.208 0.000 1.020 95 V HN 1.024 nan 8.190 nan 0.000 0.439 96 I N 1.290 121.804 120.570 -0.094 0.000 2.769 96 I HA 0.703 4.873 4.170 -0.000 0.000 0.298 96 I C -1.529 174.566 176.117 -0.036 0.000 1.128 96 I CA -0.937 60.320 61.300 -0.071 0.000 1.031 96 I CB 2.336 40.293 38.000 -0.073 0.000 1.235 96 I HN 0.369 nan 8.210 nan 0.000 0.423 97 L N 5.355 126.549 121.223 -0.048 0.000 2.343 97 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 97 L C -0.798 176.060 176.870 -0.020 0.000 0.996 97 L CA -0.682 54.135 54.840 -0.038 0.000 0.831 97 L CB 1.886 43.919 42.059 -0.044 0.000 1.232 97 L HN 0.520 nan 8.230 nan 0.000 0.413 98 L N 3.531 124.754 121.223 -0.001 0.000 2.292 98 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 98 L C 0.037 176.943 176.870 0.060 0.000 1.065 98 L CA 0.549 55.404 54.840 0.025 0.000 0.806 98 L CB 1.585 43.627 42.059 -0.030 0.000 1.175 98 L HN 0.672 nan 8.230 nan 0.000 0.431 99 S N 4.963 120.718 115.700 0.090 0.000 2.564 99 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 99 S C -1.269 173.145 174.600 -0.310 0.000 1.124 99 S CA -0.673 57.475 58.200 -0.087 0.000 0.869 99 S CB 1.306 64.447 63.200 -0.099 0.000 1.105 99 S HN 0.921 nan 8.310 nan 0.000 0.472 100 C N 2.444 121.309 119.300 -0.725 0.000 2.634 100 C HA 0.988 5.448 4.460 -0.000 0.000 0.313 100 C C 0.003 174.411 174.990 -0.970 0.000 1.198 100 C CA 0.396 58.690 59.018 -1.206 0.000 1.605 100 C CB 0.703 27.234 27.740 -2.014 0.000 2.196 100 C HN 1.317 nan 8.230 nan 0.000 0.486 101 A N 2.803 125.271 122.820 -0.587 0.000 2.515 101 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 101 A C -2.068 175.545 177.584 0.048 0.000 1.094 101 A CA -0.358 51.557 52.037 -0.204 0.000 0.718 101 A CB 1.253 20.126 19.000 -0.212 0.000 1.307 101 A HN 1.000 nan 8.150 nan 0.000 0.408 102 Y N 0.812 121.066 120.300 -0.077 0.000 2.332 102 Y HA 0.457 5.007 4.550 -0.000 0.000 0.326 102 Y C -0.080 175.723 175.900 -0.163 0.000 0.978 102 Y CA -0.178 57.838 58.100 -0.139 0.000 1.205 102 Y CB 1.003 39.277 38.460 -0.311 0.000 1.131 102 Y HN 0.958 nan 8.280 nan 0.000 0.462 103 E N 4.562 124.459 120.200 -0.505 0.000 2.273 103 E HA -0.340 4.010 4.350 -0.000 0.000 0.177 103 E C -0.142 176.325 176.600 -0.221 0.000 1.511 103 E CA 1.272 57.443 56.400 -0.381 0.000 0.675 103 E CB -0.822 28.621 29.700 -0.427 0.000 1.094 103 E HN 0.906 nan 8.360 nan 0.000 0.348 104 D N -0.131 120.158 120.400 -0.186 0.000 2.882 104 D HA -0.229 4.411 4.640 -0.000 0.000 0.229 104 D C -0.907 175.303 176.300 -0.149 0.000 1.167 104 D CA 1.622 55.532 54.000 -0.150 0.000 0.759 104 D CB -0.639 40.084 40.800 -0.129 0.000 1.088 104 D HN 0.561 nan 8.370 nan 0.000 0.425 105 N N 0.635 119.245 118.700 -0.150 0.000 2.531 105 N HA 0.179 4.919 4.740 -0.000 0.000 0.268 105 N C -1.107 174.315 175.510 -0.147 0.000 1.023 105 N CA -0.675 52.281 53.050 -0.156 0.000 0.896 105 N CB 1.280 39.675 38.487 -0.153 0.000 1.233 105 N HN 0.194 nan 8.380 nan 0.000 0.512 106 E N 2.596 122.665 120.200 -0.219 0.000 2.406 106 E HA -0.048 4.302 4.350 -0.000 0.000 0.258 106 E C -0.096 176.448 176.600 -0.094 0.000 1.043 106 E CA 0.093 56.340 56.400 -0.254 0.000 0.929 106 E CB 0.291 29.763 29.700 -0.380 0.000 0.969 106 E HN 0.617 nan 8.360 nan 0.000 0.462 107 F N 3.719 123.616 119.950 -0.088 0.000 2.704 107 F HA 0.401 4.928 4.527 0.000 0.000 0.304 107 F C -0.392 175.526 175.800 0.195 0.000 1.094 107 F CA -0.511 57.518 58.000 0.048 0.000 1.275 107 F CB 0.677 39.588 39.000 -0.149 0.000 1.073 107 F HN 0.197 nan 8.300 nan 0.000 0.586 108 V N 1.267 121.047 119.914 -0.224 0.000 2.950 108 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 108 V C -1.663 174.337 176.094 -0.158 0.000 1.297 108 V CA -0.738 61.458 62.300 -0.174 0.000 0.962 108 V CB 2.176 33.857 31.823 -0.236 0.000 1.081 108 V HN 0.357 nan 8.190 nan 0.000 0.432 109 R N 4.764 125.236 120.500 -0.048 0.000 2.531 109 R HA 0.691 5.031 4.340 -0.000 0.000 0.293 109 R C -2.220 174.037 176.300 -0.073 0.000 1.124 109 R CA -0.357 55.730 56.100 -0.022 0.000 0.945 109 R CB 2.066 32.430 30.300 0.108 0.000 1.195 109 R HN 0.578 nan 8.270 nan 0.000 0.433 110 V N 3.470 123.331 119.914 -0.088 0.000 2.334 110 V HA 0.530 4.650 4.120 -0.000 0.000 0.281 110 V C 0.667 176.598 176.094 -0.272 0.000 1.016 110 V CA -0.699 61.483 62.300 -0.195 0.000 0.832 110 V CB 1.425 33.158 31.823 -0.150 0.000 0.999 110 V HN 0.842 nan 8.190 nan 0.000 0.439 111 G N 3.463 112.060 108.800 -0.339 0.000 2.389 111 G HA2 0.626 4.586 3.960 -0.000 0.000 0.317 111 G HA3 0.626 4.586 3.960 -0.000 0.000 0.317 111 G C -1.509 173.086 174.900 -0.507 0.000 1.137 111 G CA -0.283 44.624 45.100 -0.322 0.000 0.870 111 G HN 0.508 nan 8.290 nan 0.000 0.496 112 Y N -0.273 119.917 120.300 -0.183 0.000 2.442 112 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 112 Y C -0.480 175.290 175.900 -0.217 0.000 0.976 112 Y CA -0.755 57.277 58.100 -0.114 0.000 1.040 112 Y CB 1.975 40.450 38.460 0.025 0.000 1.228 112 Y HN 0.536 nan 8.280 nan 0.000 0.451 113 Y N 1.304 121.719 120.300 0.191 0.000 2.304 113 Y HA 0.545 5.094 4.550 -0.000 0.000 0.327 113 Y C -0.219 175.770 175.900 0.147 0.000 1.209 113 Y CA -0.562 57.614 58.100 0.127 0.000 1.299 113 Y CB 1.069 39.584 38.460 0.091 0.000 1.249 113 Y HN 0.212 nan 8.280 nan 0.000 0.519 114 V N 3.829 123.910 119.914 0.278 0.000 2.524 114 V HA 0.210 4.330 4.120 -0.000 0.000 0.297 114 V C -0.577 175.637 176.094 0.200 0.000 1.035 114 V CA -1.409 61.022 62.300 0.217 0.000 0.867 114 V CB 1.343 33.290 31.823 0.207 0.000 1.004 114 V HN 0.759 nan 8.190 nan 0.000 0.426 115 N N 3.964 122.767 118.700 0.172 0.000 2.525 115 N HA 0.342 5.082 4.740 -0.000 0.000 0.271 115 N C -0.677 174.934 175.510 0.167 0.000 1.194 115 N CA 0.073 53.212 53.050 0.148 0.000 0.964 115 N CB 0.920 39.477 38.487 0.117 0.000 1.126 115 N HN 0.668 nan 8.380 nan 0.000 0.452 116 N N 1.600 120.399 118.700 0.164 0.000 2.454 116 N HA 0.235 4.975 4.740 -0.000 0.000 0.291 116 N C -1.208 174.394 175.510 0.153 0.000 1.079 116 N CA -0.390 52.775 53.050 0.191 0.000 0.893 116 N CB 2.293 40.922 38.487 0.237 0.000 1.512 116 N HN 0.430 nan 8.380 nan 0.000 0.497 117 E N 1.439 121.737 120.200 0.163 0.000 2.343 117 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 117 E C -0.767 175.918 176.600 0.142 0.000 0.895 117 E CA -0.608 55.866 56.400 0.124 0.000 0.767 117 E CB 3.124 32.881 29.700 0.095 0.000 1.248 117 E HN 0.441 nan 8.360 nan 0.000 0.440 118 M N 1.387 121.045 119.600 0.096 0.000 2.383 118 M HA 0.200 4.680 4.480 -0.000 0.000 0.325 118 M C -0.233 176.110 176.300 0.071 0.000 1.092 118 M CA -0.616 54.740 55.300 0.093 0.000 0.961 118 M CB 1.657 34.288 32.600 0.053 0.000 1.672 118 M HN 0.447 nan 8.290 nan 0.000 0.438 119 E N 2.956 123.206 120.200 0.084 0.000 2.585 119 E HA 0.127 4.477 4.350 -0.000 0.000 0.252 119 E C 0.808 177.423 176.600 0.025 0.000 0.981 119 E CA 1.526 57.951 56.400 0.042 0.000 0.943 119 E CB 0.113 29.847 29.700 0.056 0.000 0.923 119 E HN 0.927 nan 8.360 nan 0.000 0.486 120 G N 3.297 112.102 108.800 0.008 0.000 2.176 120 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 120 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 120 G C -0.294 174.609 174.900 0.006 0.000 0.979 120 G CA 0.181 45.284 45.100 0.004 0.000 0.641 120 G HN 0.529 nan 8.290 nan 0.000 0.530 121 L N 1.018 122.247 121.223 0.011 0.000 2.341 121 L HA 0.753 5.093 4.340 -0.000 0.000 0.278 121 L C -0.399 176.477 176.870 0.011 0.000 1.005 121 L CA -1.240 53.607 54.840 0.012 0.000 0.818 121 L CB 1.701 43.771 42.059 0.018 0.000 1.259 121 L HN 0.106 nan 8.230 nan 0.000 0.418 122 N N 5.109 123.814 118.700 0.008 0.000 2.678 122 N HA 0.197 4.937 4.740 -0.000 0.000 0.231 122 N C 0.510 176.026 175.510 0.010 0.000 1.038 122 N CA -0.130 52.924 53.050 0.007 0.000 0.932 122 N CB 0.516 39.004 38.487 0.003 0.000 1.176 122 N HN 0.804 nan 8.380 nan 0.000 0.511 123 L N 1.772 123.004 121.223 0.015 0.000 2.456 123 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 123 L C 1.436 178.313 176.870 0.013 0.000 1.148 123 L CA 0.709 55.559 54.840 0.017 0.000 0.825 123 L CB 0.092 42.167 42.059 0.026 0.000 0.937 123 L HN 0.447 nan 8.230 nan 0.000 0.450 124 Q N -0.517 119.289 119.800 0.010 0.000 2.163 124 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 124 Q C 1.946 177.949 176.000 0.004 0.000 0.954 124 Q CA 0.761 56.568 55.803 0.007 0.000 0.851 124 Q CB 0.057 28.799 28.738 0.005 0.000 0.928 124 Q HN 0.172 nan 8.270 nan 0.000 0.459 125 E N -0.303 119.899 120.200 0.004 0.000 2.463 125 E HA -0.038 4.312 4.350 -0.000 0.000 0.201 125 E C 0.118 176.720 176.600 0.003 0.000 1.045 125 E CA 0.627 57.028 56.400 0.003 0.000 0.872 125 E CB -0.019 29.682 29.700 0.002 0.000 0.797 125 E HN 0.417 nan 8.360 nan 0.000 0.538 126 M N 1.155 120.758 119.600 0.005 0.000 2.598 126 M HA 0.150 4.630 4.480 -0.000 0.000 0.317 126 M C -0.023 176.280 176.300 0.005 0.000 1.201 126 M CA -0.827 54.476 55.300 0.005 0.000 0.971 126 M CB 1.564 34.168 32.600 0.006 0.000 1.657 126 M HN -0.175 nan 8.290 nan 0.000 0.470 127 D N -0.189 120.213 120.400 0.004 0.000 2.299 127 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 127 D C -0.216 176.086 176.300 0.004 0.000 0.982 127 D CA -0.456 53.546 54.000 0.004 0.000 0.924 127 D CB 1.025 41.827 40.800 0.002 0.000 1.238 127 D HN 0.588 nan 8.370 nan 0.000 0.484 128 D N 0.424 120.826 120.400 0.004 0.000 2.248 128 D HA -0.294 4.346 4.640 -0.000 0.000 0.189 128 D C 1.978 178.279 176.300 0.002 0.000 1.011 128 D CA 3.554 57.556 54.000 0.003 0.000 0.868 128 D CB -0.124 40.677 40.800 0.003 0.000 0.931 128 D HN 0.576 nan 8.370 nan 0.000 0.449 129 A N 0.449 123.270 122.820 0.001 0.000 1.873 129 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 129 A C 2.046 179.631 177.584 0.000 0.000 1.193 129 A CA 1.957 53.995 52.037 0.000 0.000 0.629 129 A CB -0.740 18.260 19.000 0.001 0.000 0.826 129 A HN 0.281 nan 8.150 nan 0.000 0.447 130 E N -0.712 119.489 120.200 0.001 0.000 2.153 130 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 130 E C 1.900 178.501 176.600 0.002 0.000 0.988 130 E CA 1.075 57.476 56.400 0.001 0.000 0.811 130 E CB -0.256 29.445 29.700 0.002 0.000 0.746 130 E HN 0.728 nan 8.360 nan 0.000 0.466 131 I N 1.087 121.659 120.570 0.003 0.000 2.193 131 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 131 I C 2.292 178.409 176.117 0.001 0.000 1.084 131 I CA 0.926 62.228 61.300 0.004 0.000 1.365 131 I CB -0.164 37.841 38.000 0.008 0.000 1.064 131 I HN -0.021 nan 8.210 nan 0.000 0.410 132 K N 0.834 121.233 120.400 -0.001 0.000 2.127 132 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 132 K C 1.973 178.570 176.600 -0.006 0.000 1.047 132 K CA 1.289 57.573 56.287 -0.005 0.000 0.927 132 K CB -0.321 32.176 32.500 -0.005 0.000 0.716 132 K HN 0.287 nan 8.250 nan 0.000 0.450 133 K N 1.445 121.843 120.400 -0.004 0.000 2.486 133 K HA 0.016 4.336 4.320 -0.000 0.000 0.194 133 K C -0.007 176.590 176.600 -0.005 0.000 1.033 133 K CA 0.024 56.308 56.287 -0.004 0.000 1.004 133 K CB 0.214 32.713 32.500 -0.002 0.000 0.798 133 K HN -0.089 nan 8.250 nan 0.000 0.495 134 V N 2.531 122.442 119.914 -0.005 0.000 2.599 134 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 134 V C 0.538 176.625 176.094 -0.012 0.000 1.034 134 V CA 0.253 62.549 62.300 -0.006 0.000 1.115 134 V CB 0.807 32.627 31.823 -0.004 0.000 0.934 134 V HN 0.122 nan 8.190 nan 0.000 0.485 135 K N 4.966 125.359 120.400 -0.011 0.000 2.171 135 K HA 0.283 4.603 4.320 -0.000 0.000 0.274 135 K C -0.728 175.860 176.600 -0.020 0.000 1.110 135 K CA -0.412 55.866 56.287 -0.015 0.000 0.952 135 K CB 0.414 32.907 32.500 -0.011 0.000 1.309 135 K HN 0.548 nan 8.250 nan 0.000 0.414 136 V N 4.054 123.949 119.914 -0.032 0.000 2.470 136 V HA -0.019 4.101 4.120 -0.000 0.000 0.276 136 V C 0.208 176.271 176.094 -0.052 0.000 1.040 136 V CA -0.256 62.016 62.300 -0.046 0.000 1.008 136 V CB 0.893 32.672 31.823 -0.074 0.000 0.990 136 V HN 0.695 nan 8.190 nan 0.000 0.477 137 D N 4.260 124.636 120.400 -0.041 0.000 2.428 137 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 137 D C 0.652 176.915 176.300 -0.060 0.000 1.123 137 D CA -0.463 53.513 54.000 -0.040 0.000 0.869 137 D CB 1.263 42.055 40.800 -0.014 0.000 1.032 137 D HN 0.387 nan 8.370 nan 0.000 0.506 138 I N 3.350 123.859 120.570 -0.103 0.000 2.614 138 I HA -0.187 3.983 4.170 -0.000 0.000 0.258 138 I C 2.057 178.118 176.117 -0.093 0.000 1.189 138 I CA 1.246 62.444 61.300 -0.169 0.000 1.462 138 I CB -0.156 37.691 38.000 -0.255 0.000 1.092 138 I HN 0.448 nan 8.210 nan 0.000 0.442 139 S N -0.503 115.166 115.700 -0.051 0.000 2.481 139 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 139 S C 1.570 176.175 174.600 0.009 0.000 0.996 139 S CA 0.496 58.678 58.200 -0.030 0.000 0.942 139 S CB -0.295 62.895 63.200 -0.018 0.000 0.768 139 S HN 0.309 nan 8.310 nan 0.000 0.520 140 K N 1.430 121.853 120.400 0.038 0.000 2.437 140 K HA 0.386 4.705 4.320 -0.000 0.000 0.205 140 K C -0.561 176.147 176.600 0.180 0.000 1.026 140 K CA -0.050 56.310 56.287 0.121 0.000 1.153 140 K CB 0.766 33.317 32.500 0.085 0.000 0.863 140 K HN 0.287 nan 8.250 nan 0.000 0.502 141 V N 1.443 121.424 119.914 0.112 0.000 2.370 141 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 141 V C -0.782 175.422 176.094 0.183 0.000 1.029 141 V CA -0.832 61.559 62.300 0.151 0.000 0.870 141 V CB 0.896 32.742 31.823 0.039 0.000 0.984 141 V HN 0.147 nan 8.190 nan 0.000 0.451 142 W N 4.686 126.027 121.300 0.070 0.000 2.606 142 W HA 0.739 5.399 4.660 -0.000 0.000 0.332 142 W C 0.335 176.901 176.519 0.079 0.000 1.052 142 W CA -0.785 56.597 57.345 0.061 0.000 1.223 142 W CB 1.434 30.909 29.460 0.025 0.000 1.383 142 W HN 0.549 nan 8.180 nan 0.000 0.524 143 R N 0.744 121.384 120.500 0.232 0.000 2.720 143 R HA 0.845 5.185 4.340 -0.000 0.000 0.272 143 R C -0.722 175.679 176.300 0.168 0.000 0.991 143 R CA -0.937 55.273 56.100 0.183 0.000 1.010 143 R CB 1.896 32.260 30.300 0.106 0.000 1.141 143 R HN 0.278 nan 8.270 nan 0.000 0.494 144 S N 2.630 118.417 115.700 0.145 0.000 2.756 144 S HA 0.386 4.856 4.470 -0.000 0.000 0.303 144 S C -0.350 174.313 174.600 0.106 0.000 1.135 144 S CA -0.859 57.407 58.200 0.110 0.000 1.066 144 S CB 0.462 63.722 63.200 0.101 0.000 1.008 144 S HN 0.574 nan 8.310 nan 0.000 0.482 145 I N 5.049 125.664 120.570 0.074 0.000 2.533 145 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 145 I C 0.049 176.217 176.117 0.086 0.000 1.109 145 I CA -0.173 61.172 61.300 0.076 0.000 1.412 145 I CB 0.737 38.728 38.000 -0.014 0.000 1.396 145 I HN 0.525 nan 8.210 nan 0.000 0.543 146 L N 7.383 128.706 121.223 0.166 0.000 2.384 146 L HA 0.182 4.522 4.340 -0.000 0.000 0.258 146 L C 1.465 178.495 176.870 0.267 0.000 1.266 146 L CA -0.124 54.831 54.840 0.192 0.000 1.162 146 L CB 0.172 42.365 42.059 0.222 0.000 1.375 146 L HN 0.783 nan 8.230 nan 0.000 0.420 147 A N 0.808 123.731 122.820 0.172 0.000 2.119 147 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 147 A C 1.794 179.541 177.584 0.272 0.000 1.152 147 A CA 0.662 52.820 52.037 0.201 0.000 0.708 147 A CB -0.034 18.985 19.000 0.030 0.000 0.805 147 A HN 0.543 nan 8.150 nan 0.000 0.460 148 E N 0.232 120.544 120.200 0.188 0.000 2.512 148 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 148 E C -0.247 176.445 176.600 0.152 0.000 1.083 148 E CA 0.465 56.956 56.400 0.151 0.000 0.873 148 E CB 0.163 29.924 29.700 0.102 0.000 0.897 148 E HN 0.302 nan 8.360 nan 0.000 0.514 149 K N 0.973 121.492 120.400 0.198 0.000 3.207 149 K HA 0.235 4.555 4.320 -0.000 0.000 0.166 149 K C -2.688 173.967 176.600 0.092 0.000 1.079 149 K CA -1.565 54.810 56.287 0.147 0.000 0.818 149 K CB 1.692 34.289 32.500 0.162 0.000 0.967 149 K HN -0.014 nan 8.250 nan 0.000 0.594 150 P HA 0.138 nan 4.420 nan 0.000 0.271 150 P C -0.319 176.858 177.300 -0.205 0.000 1.216 150 P CA -0.323 62.585 63.100 -0.320 0.000 0.776 150 P CB 0.680 32.250 31.700 -0.217 0.000 0.881 151 R N 2.451 122.785 120.500 -0.277 0.000 2.346 151 R HA 0.349 4.689 4.340 -0.000 0.000 0.309 151 R C -0.404 175.791 176.300 -0.175 0.000 1.119 151 R CA -0.894 55.108 56.100 -0.162 0.000 1.112 151 R CB -0.132 30.081 30.300 -0.146 0.000 1.132 151 R HN 0.259 nan 8.270 nan 0.000 0.538 152 V N 2.084 121.920 119.914 -0.130 0.000 2.732 152 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 152 V C 0.580 176.596 176.094 -0.131 0.000 1.060 152 V CA -0.032 62.199 62.300 -0.115 0.000 1.038 152 V CB 1.674 33.456 31.823 -0.069 0.000 1.003 152 V HN 0.600 nan 8.190 nan 0.000 0.481 153 T N 5.051 119.501 114.554 -0.173 0.000 3.031 153 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 153 T C -0.387 174.049 174.700 -0.441 0.000 0.985 153 T CA -0.695 61.216 62.100 -0.314 0.000 1.008 153 T CB 0.858 69.524 68.868 -0.336 0.000 1.005 153 T HN 0.622 nan 8.240 nan 0.000 0.444 154 R N 2.025 122.281 120.500 -0.406 0.000 2.573 154 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 154 R C -1.042 174.925 176.300 -0.554 0.000 1.009 154 R CA -0.717 55.215 56.100 -0.281 0.000 1.059 154 R CB 1.084 31.360 30.300 -0.039 0.000 1.112 154 R HN 0.401 nan 8.270 nan 0.000 0.517 155 F N -0.405 119.597 119.950 0.087 0.000 2.588 155 F HA 0.301 4.828 4.527 -0.000 0.000 0.310 155 F C -0.123 175.729 175.800 0.087 0.000 1.082 155 F CA -0.994 57.040 58.000 0.058 0.000 0.929 155 F CB 1.763 40.771 39.000 0.013 0.000 1.254 155 F HN 0.380 nan 8.300 nan 0.000 0.455 156 N N 2.866 121.713 118.700 0.244 0.000 2.422 156 N HA 0.612 5.352 4.740 -0.000 0.000 0.264 156 N C -1.121 174.430 175.510 0.068 0.000 1.063 156 N CA -0.369 52.774 53.050 0.155 0.000 0.959 156 N CB 0.904 39.461 38.487 0.116 0.000 1.087 156 N HN 0.535 nan 8.380 nan 0.000 0.483 157 I N -1.358 119.188 120.570 -0.040 0.000 2.828 157 I HA 0.360 4.530 4.170 -0.000 0.000 0.302 157 I C -0.682 175.295 176.117 -0.233 0.000 1.101 157 I CA -1.361 59.810 61.300 -0.215 0.000 1.031 157 I CB 1.956 39.711 38.000 -0.407 0.000 1.231 157 I HN 0.389 nan 8.210 nan 0.000 0.427 158 Q N 3.062 122.783 119.800 -0.132 0.000 2.344 158 Q HA 0.240 4.580 4.340 -0.000 0.000 0.253 158 Q C -0.923 175.071 176.000 -0.010 0.000 1.050 158 Q CA -0.516 55.281 55.803 -0.009 0.000 0.912 158 Q CB 0.410 29.155 28.738 0.013 0.000 1.258 158 Q HN 0.769 nan 8.270 nan 0.000 0.443 159 W N 2.341 123.619 121.300 -0.036 0.000 1.936 159 W HA -0.021 4.639 4.660 -0.000 0.000 0.286 159 W C 0.758 177.303 176.519 0.044 0.000 0.911 159 W CA 0.642 57.931 57.345 -0.095 0.000 1.083 159 W CB -0.006 29.283 29.460 -0.285 0.000 1.169 159 W HN 0.520 nan 8.180 nan 0.000 0.486 160 D N 0.604 121.159 120.400 0.258 0.000 3.179 160 D HA 0.142 4.782 4.640 -0.000 0.000 0.267 160 D C -0.548 175.820 176.300 0.114 0.000 1.348 160 D CA 0.131 54.240 54.000 0.183 0.000 0.897 160 D CB -0.896 39.983 40.800 0.132 0.000 1.062 160 D HN 0.202 nan 8.370 nan 0.000 0.494 161 N N 0.000 118.766 118.700 0.110 0.000 1.763 161 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 161 N CA 0.000 53.092 53.050 0.071 0.000 0.885 161 N CB 0.000 38.527 38.487 0.066 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667