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 1npp_1_B DATA FIRST_RESID 8 DATA SEQUENCE ELEKKWYALQ VEPGKENEAK ENLLKVLELE GLKDLVDEVI VPAEEKVVIR DATA SEQUENCE AQGKEKYRLS LKGNARDISV LGKKGVTTFR IENGEVKVVE SVEGDTcVNA DATA SEQUENCE PPISKPGQKI TcKENKTEAK IVLDNKIFPG YILIKAHMND KLLMAIEKTP DATA SEQUENCE HVFRPVMVGG KPVPLKEEEV QNILNQIKRG VKPSKVEFEK GDQVRVIEGP DATA SEQUENCE FMNFTGTVEE VHPEKRKLTV MISIFGRMTP VELDFDQVEK I 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.594 176.600 -0.010 0.000 1.382 8 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 8 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 9 L N 3.897 125.109 121.223 -0.017 0.000 2.513 9 L HA 0.077 4.424 4.340 0.012 0.000 0.272 9 L C 0.641 177.537 176.870 0.044 0.000 1.187 9 L CA 0.916 55.767 54.840 0.018 0.000 0.895 9 L CB -0.084 41.967 42.059 -0.012 0.000 1.147 9 L HN 0.108 nan 8.230 nan 0.000 0.483 10 E N 4.391 124.626 120.200 0.058 0.000 2.316 10 E HA 0.136 4.493 4.350 0.012 0.000 0.275 10 E C -0.081 176.550 176.600 0.052 0.000 1.029 10 E CA -0.205 56.214 56.400 0.032 0.000 0.871 10 E CB 1.068 30.775 29.700 0.011 0.000 1.022 10 E HN 0.358 nan 8.360 nan 0.000 0.418 11 K N 2.372 122.769 120.400 -0.005 0.000 2.087 11 K HA 0.360 4.687 4.320 0.012 0.000 0.255 11 K C 0.143 176.657 176.600 -0.143 0.000 0.988 11 K CA -0.426 55.844 56.287 -0.027 0.000 0.915 11 K CB 1.181 33.632 32.500 -0.082 0.000 1.043 11 K HN 0.230 nan 8.250 nan 0.000 0.457 12 K N 0.701 120.996 120.400 -0.174 0.000 2.400 12 K HA 0.315 4.642 4.320 0.012 0.000 0.246 12 K C -1.104 175.179 176.600 -0.529 0.000 0.995 12 K CA -0.851 55.230 56.287 -0.343 0.000 0.840 12 K CB 1.285 33.561 32.500 -0.374 0.000 1.293 12 K HN 0.392 nan 8.250 nan 0.000 0.445 13 W N 1.153 122.210 121.300 -0.405 0.000 2.272 13 W HA 0.260 4.926 4.660 0.011 0.000 0.318 13 W C -0.460 175.707 176.519 -0.587 0.000 1.255 13 W CA 0.057 57.206 57.345 -0.327 0.000 1.200 13 W CB 0.450 29.794 29.460 -0.195 0.000 1.170 13 W HN 0.370 nan 8.180 nan 0.000 0.549 14 Y N 1.480 121.944 120.300 0.274 0.000 2.499 14 Y HA 0.624 5.180 4.550 0.011 0.000 0.347 14 Y C 0.189 176.193 175.900 0.173 0.000 0.987 14 Y CA -1.738 56.459 58.100 0.162 0.000 1.044 14 Y CB 1.639 40.155 38.460 0.093 0.000 1.245 14 Y HN 0.420 nan 8.280 nan 0.000 0.461 15 A N 3.909 126.894 122.820 0.275 0.000 2.276 15 A HA 0.755 5.082 4.320 0.012 0.000 0.316 15 A C -1.163 176.580 177.584 0.264 0.000 1.229 15 A CA -0.617 51.551 52.037 0.218 0.000 0.851 15 A CB 0.164 19.229 19.000 0.108 0.000 1.165 15 A HN 0.744 nan 8.150 nan 0.000 0.513 16 L N 2.827 124.207 121.223 0.263 0.000 2.296 16 L HA 0.334 4.681 4.340 0.012 0.000 0.286 16 L C 0.126 177.114 176.870 0.197 0.000 1.023 16 L CA -0.424 54.540 54.840 0.207 0.000 0.812 16 L CB 1.512 43.662 42.059 0.152 0.000 1.223 16 L HN 0.743 nan 8.230 nan 0.000 0.421 17 Q N 3.384 123.274 119.800 0.150 0.000 2.288 17 Q HA 0.418 4.765 4.340 0.012 0.000 0.258 17 Q C -0.378 175.724 176.000 0.170 0.000 0.957 17 Q CA -0.243 55.588 55.803 0.047 0.000 0.919 17 Q CB 2.081 30.855 28.738 0.060 0.000 1.185 17 Q HN 0.562 nan 8.270 nan 0.000 0.408 18 V N -0.847 119.120 119.914 0.090 0.000 3.141 18 V HA 0.437 4.564 4.120 0.012 0.000 0.312 18 V C -0.405 175.736 176.094 0.078 0.000 1.157 18 V CA -1.247 61.063 62.300 0.016 0.000 1.041 18 V CB 1.957 33.773 31.823 -0.012 0.000 1.071 18 V HN 0.788 nan 8.190 nan 0.000 0.441 19 E N 2.376 122.525 120.200 -0.086 0.000 2.328 19 E HA 0.242 4.599 4.350 0.012 0.000 0.265 19 E C -2.386 174.238 176.600 0.041 0.000 1.057 19 E CA -1.618 54.812 56.400 0.050 0.000 0.916 19 E CB 0.665 30.354 29.700 -0.018 0.000 0.993 19 E HN 0.576 nan 8.360 nan 0.000 0.446 20 P HA -0.002 nan 4.420 nan 0.000 0.261 20 P C 0.297 177.602 177.300 0.008 0.000 1.183 20 P CA 0.928 64.049 63.100 0.035 0.000 0.761 20 P CB 0.669 32.394 31.700 0.042 0.000 0.785 21 G N 2.490 111.285 108.800 -0.008 0.000 2.175 21 G HA2 -0.210 3.757 3.960 0.012 0.000 0.244 21 G HA3 -0.210 3.757 3.960 0.012 0.000 0.244 21 G C 0.649 175.503 174.900 -0.078 0.000 0.982 21 G CA -0.181 44.901 45.100 -0.029 0.000 0.641 21 G HN 0.513 nan 8.290 nan 0.000 0.527 22 K N -0.217 120.117 120.400 -0.109 0.000 2.564 22 K HA 0.279 4.606 4.320 0.012 0.000 0.201 22 K C 1.379 177.889 176.600 -0.150 0.000 1.086 22 K CA 0.311 56.463 56.287 -0.224 0.000 1.062 22 K CB 0.762 32.989 32.500 -0.455 0.000 0.849 22 K HN 0.345 nan 8.250 nan 0.000 0.529 23 E N 1.310 121.473 120.200 -0.060 0.000 2.070 23 E HA -0.176 4.181 4.350 0.012 0.000 0.197 23 E C 1.683 178.278 176.600 -0.007 0.000 1.004 23 E CA 1.298 57.691 56.400 -0.011 0.000 0.805 23 E CB -0.071 29.648 29.700 0.031 0.000 0.744 23 E HN 0.273 nan 8.360 nan 0.000 0.451 24 N N 0.207 118.897 118.700 -0.017 0.000 2.120 24 N HA -0.191 4.556 4.740 0.012 0.000 0.188 24 N C 1.312 176.815 175.510 -0.012 0.000 1.024 24 N CA 1.103 54.150 53.050 -0.005 0.000 0.852 24 N CB 0.141 38.624 38.487 -0.006 0.000 1.003 24 N HN 0.075 nan 8.380 nan 0.000 0.424 25 E N 0.734 120.904 120.200 -0.051 0.000 2.150 25 E HA -0.041 4.316 4.350 0.012 0.000 0.193 25 E C 1.870 178.485 176.600 0.026 0.000 0.985 25 E CA 0.977 57.355 56.400 -0.036 0.000 0.814 25 E CB -0.324 29.287 29.700 -0.149 0.000 0.752 25 E HN 0.411 nan 8.360 nan 0.000 0.466 26 A N 1.229 124.052 122.820 0.006 0.000 1.873 26 A HA -0.238 4.089 4.320 0.012 0.000 0.215 26 A C 2.110 179.719 177.584 0.043 0.000 1.186 26 A CA 1.848 53.916 52.037 0.051 0.000 0.616 26 A CB -0.469 18.547 19.000 0.026 0.000 0.823 26 A HN 0.201 nan 8.150 nan 0.000 0.442 27 K N -0.503 119.920 120.400 0.037 0.000 2.057 27 K HA -0.194 4.133 4.320 0.012 0.000 0.207 27 K C 1.752 178.375 176.600 0.038 0.000 1.049 27 K CA 1.653 57.966 56.287 0.044 0.000 0.931 27 K CB -0.144 32.385 32.500 0.048 0.000 0.714 27 K HN 0.336 nan 8.250 nan 0.000 0.440 28 E N 0.926 121.146 120.200 0.033 0.000 2.077 28 E HA -0.149 4.208 4.350 0.012 0.000 0.193 28 E C 1.824 178.442 176.600 0.030 0.000 0.989 28 E CA 0.955 57.372 56.400 0.030 0.000 0.800 28 E CB -0.353 29.362 29.700 0.026 0.000 0.746 28 E HN 0.405 nan 8.360 nan 0.000 0.452 29 N N 0.876 119.599 118.700 0.039 0.000 2.188 29 N HA -0.128 4.619 4.740 0.012 0.000 0.184 29 N C 1.877 177.397 175.510 0.018 0.000 1.018 29 N CA 0.440 53.508 53.050 0.031 0.000 0.858 29 N CB -0.414 38.098 38.487 0.042 0.000 0.989 29 N HN 0.099 nan 8.380 nan 0.000 0.426 30 L N 1.296 122.533 121.223 0.023 0.000 2.017 30 L HA -0.025 4.322 4.340 0.012 0.000 0.208 30 L C 1.949 178.829 176.870 0.017 0.000 1.073 30 L CA 1.318 56.169 54.840 0.018 0.000 0.745 30 L CB -0.710 41.367 42.059 0.029 0.000 0.894 30 L HN 0.111 nan 8.230 nan 0.000 0.432 31 L N -0.676 120.560 121.223 0.021 0.000 2.079 31 L HA -0.236 4.111 4.340 0.012 0.000 0.210 31 L C 2.586 179.463 176.870 0.012 0.000 1.081 31 L CA 1.606 56.457 54.840 0.018 0.000 0.752 31 L CB -0.697 41.374 42.059 0.020 0.000 0.896 31 L HN 0.276 nan 8.230 nan 0.000 0.433 32 K N 0.399 120.806 120.400 0.011 0.000 2.025 32 K HA -0.113 4.214 4.320 0.012 0.000 0.207 32 K C 1.893 178.494 176.600 0.002 0.000 1.049 32 K CA 1.317 57.608 56.287 0.006 0.000 0.933 32 K CB -0.397 32.107 32.500 0.007 0.000 0.714 32 K HN -0.007 nan 8.250 nan 0.000 0.438 33 V N 1.354 121.268 119.914 0.000 0.000 2.332 33 V HA -0.254 3.873 4.120 0.012 0.000 0.248 33 V C 2.262 178.355 176.094 -0.003 0.000 1.055 33 V CA 1.859 64.157 62.300 -0.004 0.000 1.038 33 V CB -0.443 31.375 31.823 -0.008 0.000 0.651 33 V HN 0.311 nan 8.190 nan 0.000 0.450 34 L N -0.135 121.089 121.223 0.001 0.000 2.083 34 L HA -0.209 4.138 4.340 0.012 0.000 0.209 34 L C 2.613 179.483 176.870 -0.000 0.000 1.083 34 L CA 2.104 56.945 54.840 0.001 0.000 0.752 34 L CB -0.604 41.457 42.059 0.005 0.000 0.899 34 L HN 0.477 nan 8.230 nan 0.000 0.433 35 E N 0.856 121.056 120.200 0.000 0.000 2.047 35 E HA -0.200 4.157 4.350 0.012 0.000 0.191 35 E C 2.372 178.971 176.600 -0.002 0.000 0.987 35 E CA 0.948 57.347 56.400 -0.001 0.000 0.799 35 E CB -0.039 29.662 29.700 0.001 0.000 0.752 35 E HN 0.464 nan 8.360 nan 0.000 0.449 36 L N 0.951 122.173 121.223 -0.003 0.000 2.012 36 L HA -0.171 4.176 4.340 0.012 0.000 0.210 36 L C 2.394 179.260 176.870 -0.005 0.000 1.073 36 L CA 1.265 56.102 54.840 -0.004 0.000 0.748 36 L CB -0.360 41.695 42.059 -0.006 0.000 0.891 36 L HN 0.138 nan 8.230 nan 0.000 0.431 37 E N 0.032 120.229 120.200 -0.005 0.000 2.502 37 E HA 0.005 4.362 4.350 0.012 0.000 0.194 37 E C 1.351 177.947 176.600 -0.006 0.000 1.062 37 E CA 0.756 57.152 56.400 -0.006 0.000 0.867 37 E CB 0.203 29.899 29.700 -0.007 0.000 0.888 37 E HN 0.546 nan 8.360 nan 0.000 0.510 38 G N 1.612 110.409 108.800 -0.005 0.000 2.176 38 G HA2 -0.274 3.693 3.960 0.012 0.000 0.252 38 G HA3 -0.274 3.693 3.960 0.012 0.000 0.252 38 G C 0.667 175.563 174.900 -0.006 0.000 1.024 38 G CA 0.420 45.517 45.100 -0.006 0.000 0.755 38 G HN 0.328 nan 8.290 nan 0.000 0.507 39 L N -1.015 120.205 121.223 -0.004 0.000 2.728 39 L HA 0.274 4.621 4.340 0.012 0.000 0.238 39 L C 2.443 179.312 176.870 -0.003 0.000 1.143 39 L CA 0.016 54.855 54.840 -0.003 0.000 0.937 39 L CB -0.001 42.058 42.059 -0.001 0.000 1.225 39 L HN 0.134 nan 8.230 nan 0.000 0.507 40 K N 0.635 121.032 120.400 -0.004 0.000 2.113 40 K HA -0.262 4.065 4.320 0.012 0.000 0.208 40 K C 1.384 177.979 176.600 -0.009 0.000 1.047 40 K CA 1.983 58.267 56.287 -0.004 0.000 0.928 40 K CB -0.111 32.386 32.500 -0.004 0.000 0.716 40 K HN 0.175 nan 8.250 nan 0.000 0.446 41 D N 0.305 120.697 120.400 -0.013 0.000 2.309 41 D HA -0.111 4.536 4.640 0.012 0.000 0.212 41 D C 1.088 177.375 176.300 -0.022 0.000 0.968 41 D CA 0.611 54.598 54.000 -0.022 0.000 0.882 41 D CB 0.178 40.960 40.800 -0.029 0.000 0.918 41 D HN -0.018 nan 8.370 nan 0.000 0.503 42 L N -0.396 120.822 121.223 -0.007 0.000 2.591 42 L HA 0.191 4.538 4.340 0.012 0.000 0.228 42 L C -0.109 176.773 176.870 0.021 0.000 1.133 42 L CA 0.237 55.088 54.840 0.018 0.000 0.880 42 L CB 0.456 42.540 42.059 0.042 0.000 1.033 42 L HN -0.160 nan 8.230 nan 0.000 0.450 43 V N -0.858 119.055 119.914 -0.002 0.000 2.483 43 V HA 0.292 4.419 4.120 0.012 0.000 0.297 43 V C 0.151 176.222 176.094 -0.037 0.000 1.027 43 V CA -0.607 61.684 62.300 -0.016 0.000 0.855 43 V CB 1.870 33.692 31.823 -0.001 0.000 0.995 43 V HN -0.030 nan 8.190 nan 0.000 0.424 44 D N 2.273 122.626 120.400 -0.079 0.000 2.301 44 D HA 0.172 4.819 4.640 0.012 0.000 0.206 44 D C 0.541 176.799 176.300 -0.070 0.000 0.979 44 D CA 0.912 54.863 54.000 -0.083 0.000 0.874 44 D CB 0.806 41.534 40.800 -0.120 0.000 0.968 44 D HN 0.677 nan 8.370 nan 0.000 0.510 45 E N -0.524 119.620 120.200 -0.093 0.000 2.372 45 E HA 0.470 4.827 4.350 0.012 0.000 0.279 45 E C -1.423 175.207 176.600 0.050 0.000 0.946 45 E CA -0.636 55.758 56.400 -0.010 0.000 0.769 45 E CB 3.467 33.180 29.700 0.022 0.000 1.230 45 E HN -0.319 nan 8.360 nan 0.000 0.442 46 V N 3.386 123.365 119.914 0.107 0.000 2.532 46 V HA 0.457 4.584 4.120 0.012 0.000 0.294 46 V C -0.686 175.496 176.094 0.147 0.000 1.036 46 V CA -0.463 61.917 62.300 0.133 0.000 0.876 46 V CB 1.176 33.051 31.823 0.087 0.000 1.012 46 V HN 0.532 nan 8.190 nan 0.000 0.432 47 I N 4.205 124.890 120.570 0.192 0.000 2.646 47 I HA 0.581 4.758 4.170 0.012 0.000 0.299 47 I C -0.621 175.568 176.117 0.119 0.000 1.036 47 I CA -1.183 60.207 61.300 0.150 0.000 1.074 47 I CB 2.586 40.685 38.000 0.165 0.000 1.258 47 I HN 0.240 nan 8.210 nan 0.000 0.430 48 V N 6.333 126.302 119.914 0.092 0.000 2.370 48 V HA 0.270 4.398 4.120 0.012 0.000 0.279 48 V C -1.924 174.221 176.094 0.086 0.000 1.029 48 V CA -1.389 60.965 62.300 0.091 0.000 0.870 48 V CB 1.332 33.200 31.823 0.074 0.000 0.984 48 V HN 0.595 nan 8.190 nan 0.000 0.451 49 P HA 0.353 nan 4.420 nan 0.000 0.230 49 P C -0.478 176.917 177.300 0.159 0.000 1.791 49 P CA 0.299 63.471 63.100 0.120 0.000 1.020 49 P CB 0.435 32.205 31.700 0.117 0.000 1.977 50 A N 0.868 123.745 122.820 0.095 0.000 2.572 50 A HA 0.480 4.807 4.320 0.012 0.000 0.295 50 A C -0.700 176.906 177.584 0.036 0.000 1.072 50 A CA -0.772 51.304 52.037 0.065 0.000 0.691 50 A CB 1.534 20.570 19.000 0.060 0.000 1.291 50 A HN 0.258 nan 8.150 nan 0.000 0.404 51 E N 0.855 121.065 120.200 0.016 0.000 2.301 51 E HA 0.273 4.630 4.350 0.012 0.000 0.275 51 E C -0.681 175.923 176.600 0.006 0.000 1.030 51 E CA -0.257 56.148 56.400 0.008 0.000 0.852 51 E CB 0.652 30.350 29.700 -0.004 0.000 1.060 51 E HN 0.611 nan 8.360 nan 0.000 0.401 52 E N 3.665 123.869 120.200 0.006 0.000 2.223 52 E HA 0.179 4.537 4.350 0.012 0.000 0.282 52 E C -0.558 176.040 176.600 -0.004 0.000 1.046 52 E CA 0.115 56.517 56.400 0.003 0.000 0.857 52 E CB 1.204 30.907 29.700 0.005 0.000 1.055 52 E HN 0.218 nan 8.360 nan 0.000 0.409 53 K N 1.355 121.750 120.400 -0.008 0.000 2.350 53 K HA 0.523 4.850 4.320 0.012 0.000 0.241 53 K C -1.022 175.564 176.600 -0.023 0.000 0.994 53 K CA -0.966 55.312 56.287 -0.014 0.000 0.839 53 K CB 2.214 34.707 32.500 -0.012 0.000 1.244 53 K HN 0.180 nan 8.250 nan 0.000 0.443 54 V N 2.100 121.995 119.914 -0.032 0.000 2.370 54 V HA 0.267 4.394 4.120 0.012 0.000 0.283 54 V C -0.427 175.629 176.094 -0.063 0.000 1.023 54 V CA -0.926 61.339 62.300 -0.059 0.000 0.857 54 V CB 1.413 33.188 31.823 -0.080 0.000 0.985 54 V HN 0.412 nan 8.190 nan 0.000 0.443 55 V N 6.769 126.638 119.914 -0.075 0.000 2.394 55 V HA 0.495 4.622 4.120 0.012 0.000 0.282 55 V C -0.089 175.931 176.094 -0.123 0.000 1.031 55 V CA -0.289 61.973 62.300 -0.063 0.000 0.881 55 V CB 1.633 33.429 31.823 -0.045 0.000 0.982 55 V HN 0.688 nan 8.190 nan 0.000 0.451 56 I N 6.502 127.014 120.570 -0.097 0.000 2.433 56 I HA 0.597 4.774 4.170 0.012 0.000 0.292 56 I C -0.012 176.081 176.117 -0.040 0.000 1.001 56 I CA -0.588 60.608 61.300 -0.172 0.000 1.119 56 I CB 1.520 39.414 38.000 -0.176 0.000 1.289 56 I HN 0.620 nan 8.210 nan 0.000 0.438 57 R N 5.138 125.621 120.500 -0.029 0.000 2.686 57 R HA 0.846 5.193 4.340 0.012 0.000 0.286 57 R C -1.006 175.335 176.300 0.070 0.000 0.969 57 R CA -0.978 55.133 56.100 0.018 0.000 0.898 57 R CB 1.904 32.207 30.300 0.005 0.000 1.183 57 R HN 0.584 nan 8.270 nan 0.000 0.456 58 A N 2.617 125.477 122.820 0.068 0.000 2.801 58 A HA 0.202 4.529 4.320 0.012 0.000 0.344 58 A C -0.454 177.160 177.584 0.050 0.000 1.322 58 A CA -0.652 51.435 52.037 0.083 0.000 0.913 58 A CB 0.452 19.504 19.000 0.087 0.000 1.140 58 A HN 0.682 nan 8.150 nan 0.000 0.487 59 Q N 0.295 120.125 119.800 0.050 0.000 3.456 59 Q HA 0.020 4.367 4.340 0.012 0.000 0.333 59 Q C 1.327 177.341 176.000 0.023 0.000 1.468 59 Q CA 2.366 58.189 55.803 0.034 0.000 0.845 59 Q CB -0.340 28.419 28.738 0.035 0.000 1.207 59 Q HN 1.760 nan 8.270 nan 0.000 0.540 60 G N 1.767 110.576 108.800 0.015 0.000 3.033 60 G HA2 -0.162 3.805 3.960 0.012 0.000 0.196 60 G HA3 -0.162 3.805 3.960 0.012 0.000 0.196 60 G C -0.330 174.571 174.900 0.002 0.000 1.078 60 G CA 0.155 45.260 45.100 0.008 0.000 0.805 60 G HN 0.829 nan 8.290 nan 0.000 0.472 61 K N 0.057 120.457 120.400 -0.000 0.000 2.614 61 K HA 0.673 5.000 4.320 0.012 0.000 0.293 61 K C -1.422 175.168 176.600 -0.017 0.000 1.045 61 K CA -0.864 55.416 56.287 -0.012 0.000 0.880 61 K CB 1.544 34.032 32.500 -0.021 0.000 1.552 61 K HN 0.153 nan 8.250 nan 0.000 0.404 62 E N 0.584 120.765 120.200 -0.032 0.000 2.283 62 E HA 0.140 4.497 4.350 0.012 0.000 0.278 62 E C -0.253 176.298 176.600 -0.083 0.000 1.027 62 E CA -0.499 55.877 56.400 -0.041 0.000 0.843 62 E CB 0.846 30.521 29.700 -0.041 0.000 1.062 62 E HN 0.499 nan 8.360 nan 0.000 0.401 63 K N 2.851 123.194 120.400 -0.094 0.000 2.387 63 K HA 0.130 4.457 4.320 0.012 0.000 0.197 63 K C -0.485 175.773 176.600 -0.571 0.000 1.127 63 K CA 0.539 56.664 56.287 -0.270 0.000 0.950 63 K CB 0.652 33.083 32.500 -0.114 0.000 1.017 63 K HN 0.447 nan 8.250 nan 0.000 0.519 64 Y N -0.312 119.966 120.300 -0.038 0.000 2.544 64 Y HA 0.418 4.971 4.550 0.005 0.000 0.342 64 Y C -0.520 175.347 175.900 -0.055 0.000 1.062 64 Y CA -1.043 57.032 58.100 -0.042 0.000 1.023 64 Y CB 2.161 40.595 38.460 -0.044 0.000 1.308 64 Y HN -0.248 nan 8.280 nan 0.000 0.457 65 R N 3.409 123.979 120.500 0.116 0.000 2.472 65 R HA 0.665 5.012 4.340 0.012 0.000 0.294 65 R C -2.213 174.116 176.300 0.049 0.000 1.243 65 R CA -0.230 55.896 56.100 0.044 0.000 1.023 65 R CB 0.420 30.727 30.300 0.012 0.000 1.157 65 R HN 0.739 nan 8.270 nan 0.000 0.530 66 L N 1.717 122.957 121.223 0.028 0.000 2.333 66 L HA 0.516 4.863 4.340 0.012 0.000 0.269 66 L C 0.130 176.996 176.870 -0.006 0.000 1.010 66 L CA -1.143 53.704 54.840 0.012 0.000 0.818 66 L CB 2.257 44.311 42.059 -0.008 0.000 1.306 66 L HN 0.479 nan 8.230 nan 0.000 0.430 67 S N 1.224 116.920 115.700 -0.006 0.000 2.549 67 S HA 0.045 4.522 4.470 0.012 0.000 0.286 67 S C 0.790 175.383 174.600 -0.012 0.000 1.314 67 S CA -0.489 57.706 58.200 -0.009 0.000 1.062 67 S CB 1.013 64.209 63.200 -0.007 0.000 0.865 67 S HN 0.477 nan 8.310 nan 0.000 0.498 68 L N 4.072 125.289 121.223 -0.010 0.000 2.044 68 L HA 0.129 4.476 4.340 0.012 0.000 0.205 68 L C 0.668 177.535 176.870 -0.006 0.000 1.075 68 L CA 1.766 56.600 54.840 -0.009 0.000 0.747 68 L CB -0.349 41.707 42.059 -0.006 0.000 0.903 68 L HN 0.485 nan 8.230 nan 0.000 0.435 69 K N 0.037 120.435 120.400 -0.003 0.000 2.237 69 K HA 0.532 4.859 4.320 0.012 0.000 0.270 69 K C -0.055 176.543 176.600 -0.004 0.000 1.015 69 K CA 0.322 56.608 56.287 -0.001 0.000 0.949 69 K CB 0.579 33.079 32.500 0.001 0.000 0.976 69 K HN 0.417 nan 8.250 nan 0.000 0.472 70 G N 1.271 110.069 108.800 -0.003 0.000 2.368 70 G HA2 -0.089 3.878 3.960 0.012 0.000 0.302 70 G HA3 -0.089 3.878 3.960 0.012 0.000 0.302 70 G C -1.355 173.542 174.900 -0.005 0.000 1.329 70 G CA -1.063 44.034 45.100 -0.005 0.000 0.935 70 G HN 0.507 nan 8.290 nan 0.000 0.590 71 N N 0.088 118.785 118.700 -0.006 0.000 2.340 71 N HA 0.464 5.211 4.740 0.012 0.000 0.236 71 N C 0.833 176.339 175.510 -0.007 0.000 1.296 71 N CA 0.609 53.655 53.050 -0.005 0.000 0.896 71 N CB 0.792 39.276 38.487 -0.006 0.000 1.127 71 N HN 1.146 nan 8.380 nan 0.000 0.442 72 A N 1.271 124.088 122.820 -0.005 0.000 2.524 72 A HA 0.244 4.571 4.320 0.012 0.000 0.250 72 A C 0.127 177.705 177.584 -0.010 0.000 1.078 72 A CA 0.287 52.321 52.037 -0.005 0.000 0.761 72 A CB -0.197 18.802 19.000 -0.003 0.000 1.012 72 A HN 0.581 nan 8.150 nan 0.000 0.500 73 R N 1.764 122.256 120.500 -0.013 0.000 2.628 73 R HA 0.524 4.871 4.340 0.012 0.000 0.288 73 R C -1.730 174.557 176.300 -0.022 0.000 0.980 73 R CA -0.609 55.476 56.100 -0.025 0.000 0.891 73 R CB 1.889 32.164 30.300 -0.041 0.000 1.188 73 R HN 0.660 nan 8.270 nan 0.000 0.450 74 D N 1.985 122.369 120.400 -0.027 0.000 2.217 74 D HA 0.425 5.072 4.640 0.012 0.000 0.243 74 D C -0.518 175.756 176.300 -0.044 0.000 1.054 74 D CA -0.227 53.763 54.000 -0.016 0.000 0.838 74 D CB 1.322 42.115 40.800 -0.012 0.000 1.162 74 D HN 0.193 nan 8.370 nan 0.000 0.472 75 I N 1.473 122.029 120.570 -0.023 0.000 2.447 75 I HA 0.289 4.466 4.170 0.012 0.000 0.287 75 I C -0.166 175.972 176.117 0.035 0.000 1.023 75 I CA -0.669 60.577 61.300 -0.091 0.000 1.083 75 I CB 1.369 39.230 38.000 -0.230 0.000 1.245 75 I HN 0.102 nan 8.210 nan 0.000 0.434 76 S N 5.443 121.157 115.700 0.023 0.000 2.451 76 S HA 0.746 5.223 4.470 0.012 0.000 0.301 76 S C -0.052 174.628 174.600 0.134 0.000 1.116 76 S CA -0.642 57.599 58.200 0.069 0.000 1.093 76 S CB 2.035 65.257 63.200 0.036 0.000 1.017 76 S HN 0.461 nan 8.310 nan 0.000 0.482 77 V N 1.507 121.519 119.914 0.163 0.000 2.735 77 V HA 0.685 4.812 4.120 0.012 0.000 0.310 77 V C -0.696 175.469 176.094 0.118 0.000 1.061 77 V CA -1.203 61.209 62.300 0.187 0.000 0.913 77 V CB 1.463 33.446 31.823 0.267 0.000 1.005 77 V HN 0.649 nan 8.190 nan 0.000 0.428 78 L N 4.322 125.603 121.223 0.096 0.000 2.281 78 L HA 0.823 5.170 4.340 0.012 0.000 0.285 78 L C 0.694 177.601 176.870 0.061 0.000 1.074 78 L CA 1.082 55.959 54.840 0.062 0.000 0.817 78 L CB 0.555 42.643 42.059 0.049 0.000 1.168 78 L HN 1.063 nan 8.230 nan 0.000 0.434 79 G N 3.427 112.257 108.800 0.049 0.000 2.782 79 G HA2 0.187 4.154 3.960 0.012 0.000 0.201 79 G HA3 0.187 4.154 3.960 0.012 0.000 0.201 79 G C 0.423 175.342 174.900 0.031 0.000 1.374 79 G CA -0.068 45.060 45.100 0.047 0.000 1.039 79 G HN 0.690 nan 8.290 nan 0.000 0.576 80 K N -0.472 119.944 120.400 0.027 0.000 2.097 80 K HA 0.029 4.356 4.320 0.012 0.000 0.205 80 K C 1.937 178.546 176.600 0.014 0.000 1.050 80 K CA 1.244 57.543 56.287 0.019 0.000 0.938 80 K CB -0.102 32.409 32.500 0.018 0.000 0.718 80 K HN 0.328 nan 8.250 nan 0.000 0.442 81 K N -1.406 119.001 120.400 0.012 0.000 2.399 81 K HA 0.195 4.522 4.320 0.012 0.000 0.196 81 K C 0.587 177.190 176.600 0.005 0.000 1.103 81 K CA 0.311 56.602 56.287 0.007 0.000 0.986 81 K CB 1.632 34.134 32.500 0.003 0.000 0.952 81 K HN 0.274 nan 8.250 nan 0.000 0.541 82 G N 0.350 109.154 108.800 0.006 0.000 2.485 82 G HA2 0.217 4.184 3.960 0.012 0.000 0.182 82 G HA3 0.217 4.184 3.960 0.012 0.000 0.182 82 G C -1.663 173.240 174.900 0.005 0.000 1.172 82 G CA -0.667 44.435 45.100 0.003 0.000 0.996 82 G HN -0.141 nan 8.290 nan 0.000 0.496 83 V N 0.702 120.613 119.914 -0.005 0.000 2.547 83 V HA 0.711 4.838 4.120 0.012 0.000 0.299 83 V C -0.117 175.951 176.094 -0.044 0.000 1.040 83 V CA -0.320 61.976 62.300 -0.007 0.000 0.913 83 V CB 1.586 33.406 31.823 -0.005 0.000 0.992 83 V HN 0.710 nan 8.190 nan 0.000 0.449 84 T N 2.829 117.348 114.554 -0.058 0.000 2.809 84 T HA 0.517 4.874 4.350 0.012 0.000 0.284 84 T C -0.121 174.450 174.700 -0.216 0.000 0.992 84 T CA -0.451 61.533 62.100 -0.193 0.000 0.957 84 T CB 1.239 69.956 68.868 -0.252 0.000 0.942 84 T HN 0.900 nan 8.240 nan 0.000 0.439 85 T N 1.425 115.820 114.554 -0.266 0.000 2.770 85 T HA 0.740 5.097 4.350 0.012 0.000 0.283 85 T C -0.556 173.994 174.700 -0.250 0.000 0.988 85 T CA -0.682 61.327 62.100 -0.152 0.000 0.957 85 T CB 0.238 69.061 68.868 -0.076 0.000 0.930 85 T HN 0.260 nan 8.240 nan 0.000 0.443 86 F N 1.444 121.377 119.950 -0.029 0.000 2.440 86 F HA 0.690 5.222 4.527 0.008 0.000 0.328 86 F C 0.825 176.601 175.800 -0.039 0.000 1.070 86 F CA -1.226 56.757 58.000 -0.028 0.000 1.011 86 F CB 1.796 40.779 39.000 -0.027 0.000 1.226 86 F HN 0.528 nan 8.300 nan 0.000 0.491 87 R N 2.514 123.119 120.500 0.174 0.000 2.513 87 R HA 0.675 5.022 4.340 0.012 0.000 0.301 87 R C -1.836 174.505 176.300 0.069 0.000 0.968 87 R CA -0.454 55.694 56.100 0.079 0.000 0.872 87 R CB 1.080 31.404 30.300 0.040 0.000 1.177 87 R HN 0.740 nan 8.270 nan 0.000 0.444 88 I N 4.401 124.990 120.570 0.032 0.000 2.362 88 I HA 0.365 4.543 4.170 0.012 0.000 0.289 88 I C -0.568 175.553 176.117 0.008 0.000 0.994 88 I CA -0.373 60.936 61.300 0.015 0.000 1.158 88 I CB 1.673 39.668 38.000 -0.008 0.000 1.315 88 I HN 0.719 nan 8.210 nan 0.000 0.451 89 E N 6.200 126.406 120.200 0.010 0.000 2.388 89 E HA 0.261 4.618 4.350 0.012 0.000 0.282 89 E C -0.929 175.676 176.600 0.008 0.000 1.026 89 E CA -0.761 55.643 56.400 0.007 0.000 0.820 89 E CB 1.267 30.972 29.700 0.007 0.000 1.226 89 E HN 0.545 nan 8.360 nan 0.000 0.432 90 N N 1.566 120.270 118.700 0.006 0.000 2.721 90 N HA -0.238 4.509 4.740 0.012 0.000 0.249 90 N C 0.839 176.354 175.510 0.008 0.000 1.072 90 N CA 1.909 54.963 53.050 0.007 0.000 0.710 90 N CB -1.507 36.984 38.487 0.008 0.000 0.993 90 N HN 1.269 nan 8.380 nan 0.000 0.547 91 G N -0.943 107.861 108.800 0.006 0.000 2.168 91 G HA2 -0.341 3.626 3.960 0.012 0.000 0.263 91 G HA3 -0.341 3.626 3.960 0.012 0.000 0.263 91 G C -0.079 174.826 174.900 0.008 0.000 0.977 91 G CA 1.109 46.213 45.100 0.007 0.000 0.659 91 G HN 0.807 nan 8.290 nan 0.000 0.533 92 E N -1.058 119.149 120.200 0.011 0.000 2.378 92 E HA 0.771 5.128 4.350 0.012 0.000 0.265 92 E C -0.870 175.743 176.600 0.023 0.000 0.932 92 E CA -1.256 55.154 56.400 0.016 0.000 0.795 92 E CB 2.522 32.233 29.700 0.019 0.000 1.296 92 E HN 0.282 nan 8.360 nan 0.000 0.438 93 V N 0.697 120.631 119.914 0.033 0.000 2.680 93 V HA 0.529 4.656 4.120 0.012 0.000 0.309 93 V C -0.425 175.724 176.094 0.092 0.000 1.052 93 V CA -0.774 61.561 62.300 0.059 0.000 0.908 93 V CB 1.366 33.212 31.823 0.038 0.000 1.001 93 V HN 0.802 nan 8.190 nan 0.000 0.431 94 K N 1.933 122.408 120.400 0.124 0.000 2.533 94 K HA 0.835 5.162 4.320 0.012 0.000 0.272 94 K C -1.878 174.795 176.600 0.121 0.000 0.985 94 K CA -0.940 55.413 56.287 0.110 0.000 0.876 94 K CB 2.321 34.852 32.500 0.052 0.000 1.452 94 K HN 0.227 nan 8.250 nan 0.000 0.439 95 V N 2.528 122.460 119.914 0.029 0.000 2.383 95 V HA 0.079 4.206 4.120 0.012 0.000 0.275 95 V C 1.043 177.074 176.094 -0.105 0.000 1.036 95 V CA -0.413 61.804 62.300 -0.138 0.000 0.889 95 V CB 1.193 32.886 31.823 -0.217 0.000 0.985 95 V HN 0.758 nan 8.190 nan 0.000 0.459 96 V N 1.631 121.475 119.914 -0.117 0.000 2.992 96 V HA 0.356 4.484 4.120 0.012 0.000 0.250 96 V C 0.522 176.563 176.094 -0.089 0.000 1.090 96 V CA 0.793 63.048 62.300 -0.075 0.000 1.101 96 V CB -0.104 31.691 31.823 -0.047 0.000 0.743 96 V HN 0.879 nan 8.190 nan 0.000 0.468 97 E N -0.892 119.228 120.200 -0.133 0.000 2.378 97 E HA 0.572 4.929 4.350 0.012 0.000 0.283 97 E C -1.165 175.345 176.600 -0.151 0.000 0.979 97 E CA -0.056 56.276 56.400 -0.113 0.000 0.795 97 E CB 2.255 31.907 29.700 -0.078 0.000 1.221 97 E HN 0.226 nan 8.360 nan 0.000 0.428 98 S N 1.537 117.168 115.700 -0.115 0.000 2.790 98 S HA 0.588 5.066 4.470 0.012 0.000 0.292 98 S C -0.858 173.702 174.600 -0.066 0.000 1.197 98 S CA -0.067 58.065 58.200 -0.113 0.000 0.851 98 S CB 0.902 64.018 63.200 -0.139 0.000 1.217 98 S HN 0.730 nan 8.310 nan 0.000 0.526 99 V N 0.555 120.438 119.914 -0.051 0.000 3.264 99 V HA 0.565 4.692 4.120 0.012 0.000 0.304 99 V C 0.405 176.483 176.094 -0.027 0.000 1.086 99 V CA -0.408 61.873 62.300 -0.031 0.000 1.090 99 V CB 0.382 32.193 31.823 -0.020 0.000 1.112 99 V HN 0.986 nan 8.190 nan 0.000 0.472 100 E N 0.798 120.987 120.200 -0.019 0.000 2.414 100 E HA 0.383 4.740 4.350 0.012 0.000 0.263 100 E C 1.143 177.735 176.600 -0.013 0.000 1.000 100 E CA 0.825 57.216 56.400 -0.015 0.000 0.914 100 E CB 0.172 29.865 29.700 -0.011 0.000 0.948 100 E HN 1.560 nan 8.360 nan 0.000 0.444 101 G N 4.204 112.997 108.800 -0.012 0.000 2.234 101 G HA2 -0.223 3.745 3.960 0.012 0.000 0.235 101 G HA3 -0.223 3.745 3.960 0.012 0.000 0.235 101 G C -0.125 174.769 174.900 -0.010 0.000 0.997 101 G CA 0.121 45.215 45.100 -0.009 0.000 0.623 101 G HN 0.653 nan 8.290 nan 0.000 0.514 102 D N 1.761 122.151 120.400 -0.017 0.000 2.422 102 D HA 0.456 5.104 4.640 0.012 0.000 0.227 102 D C 1.779 178.065 176.300 -0.023 0.000 1.190 102 D CA 0.743 54.731 54.000 -0.021 0.000 0.905 102 D CB 0.891 41.670 40.800 -0.036 0.000 1.034 102 D HN 0.385 nan 8.370 nan 0.000 0.507 103 T N -1.909 112.637 114.554 -0.014 0.000 3.148 103 T HA -0.081 4.276 4.350 0.012 0.000 0.253 103 T C 2.113 176.805 174.700 -0.014 0.000 1.134 103 T CA -0.143 61.949 62.100 -0.013 0.000 1.051 103 T CB -0.727 68.137 68.868 -0.006 0.000 0.959 103 T HN 0.561 nan 8.240 nan 0.000 0.525 104 c N 1.339 119.930 118.600 -0.015 0.000 2.409 104 c HA 0.018 4.595 4.570 0.012 0.000 0.288 104 c C 2.605 176.680 174.090 -0.025 0.000 1.395 104 c CA -0.034 56.289 56.329 -0.010 0.000 1.792 104 c CB -2.183 40.325 42.510 -0.004 0.000 1.847 104 c HN 0.562 nan 8.230 nan 0.000 0.534 105 V N 0.425 120.313 119.914 -0.043 0.000 2.913 105 V HA -0.037 4.090 4.120 0.012 0.000 0.260 105 V C 1.970 178.049 176.094 -0.025 0.000 1.098 105 V CA 2.364 64.633 62.300 -0.051 0.000 1.121 105 V CB -0.919 30.869 31.823 -0.058 0.000 0.714 105 V HN 0.512 nan 8.190 nan 0.000 0.487 106 N N 1.154 119.846 118.700 -0.014 0.000 2.392 106 N HA 0.339 5.086 4.740 0.012 0.000 0.177 106 N C 0.959 176.471 175.510 0.003 0.000 1.066 106 N CA 0.794 53.841 53.050 -0.006 0.000 0.895 106 N CB -0.029 38.456 38.487 -0.005 0.000 0.988 106 N HN 0.681 nan 8.380 nan 0.000 0.457 107 A N 2.103 124.927 122.820 0.008 0.000 2.561 107 A HA 0.192 4.519 4.320 0.012 0.000 0.234 107 A C -2.027 175.570 177.584 0.022 0.000 1.055 107 A CA -0.475 51.573 52.037 0.018 0.000 0.756 107 A CB -0.449 18.569 19.000 0.030 0.000 0.986 107 A HN 0.048 nan 8.150 nan 0.000 0.505 108 P HA 0.284 nan 4.420 nan 0.000 0.272 108 P C -2.433 174.885 177.300 0.030 0.000 1.223 108 P CA -0.835 62.278 63.100 0.021 0.000 0.784 108 P CB -0.129 31.582 31.700 0.018 0.000 0.923 109 P HA 0.097 nan 4.420 nan 0.000 0.268 109 P C -0.457 176.862 177.300 0.032 0.000 1.205 109 P CA 0.294 63.415 63.100 0.036 0.000 0.771 109 P CB 0.161 31.878 31.700 0.028 0.000 0.858 110 I N -1.069 119.522 120.570 0.035 0.000 2.648 110 I HA 0.630 4.807 4.170 0.012 0.000 0.304 110 I C 0.385 176.513 176.117 0.018 0.000 1.009 110 I CA -0.594 60.721 61.300 0.025 0.000 1.114 110 I CB 2.363 40.378 38.000 0.025 0.000 1.293 110 I HN 0.282 nan 8.210 nan 0.000 0.449 111 S N 1.513 117.222 115.700 0.014 0.000 2.800 111 S HA 0.336 4.813 4.470 0.012 0.000 0.266 111 S C 0.023 174.629 174.600 0.010 0.000 1.029 111 S CA -0.600 57.606 58.200 0.011 0.000 1.302 111 S CB -0.087 63.121 63.200 0.013 0.000 1.212 111 S HN 0.725 nan 8.310 nan 0.000 0.683 112 K N 2.167 122.573 120.400 0.010 0.000 2.270 112 K HA 0.562 4.889 4.320 0.012 0.000 0.255 112 K C -3.166 173.438 176.600 0.007 0.000 0.936 112 K CA -2.460 53.834 56.287 0.010 0.000 0.809 112 K CB 1.328 33.835 32.500 0.013 0.000 1.131 112 K HN -0.035 nan 8.250 nan 0.000 0.427 113 P HA -0.169 nan 4.420 nan 0.000 0.263 113 P C 0.714 178.014 177.300 0.001 0.000 1.168 113 P CA 1.372 64.473 63.100 0.002 0.000 0.759 113 P CB 0.385 32.089 31.700 0.005 0.000 0.782 114 G N 1.578 110.376 108.800 -0.003 0.000 2.268 114 G HA2 -0.254 3.713 3.960 0.012 0.000 0.240 114 G HA3 -0.254 3.713 3.960 0.012 0.000 0.240 114 G C 0.186 175.087 174.900 0.002 0.000 1.010 114 G CA -0.272 44.827 45.100 -0.002 0.000 0.618 114 G HN 0.578 nan 8.290 nan 0.000 0.516 115 Q N 0.792 120.594 119.800 0.004 0.000 2.354 115 Q HA 0.549 4.896 4.340 0.012 0.000 0.244 115 Q C 0.378 176.381 176.000 0.007 0.000 0.969 115 Q CA 0.601 56.409 55.803 0.008 0.000 0.885 115 Q CB 0.887 29.632 28.738 0.011 0.000 1.241 115 Q HN 0.705 nan 8.270 nan 0.000 0.461 116 K N 0.093 120.503 120.400 0.015 0.000 2.548 116 K HA 0.631 4.958 4.320 0.012 0.000 0.282 116 K C -1.502 175.124 176.600 0.043 0.000 1.006 116 K CA -0.778 55.520 56.287 0.019 0.000 0.892 116 K CB 1.312 33.820 32.500 0.014 0.000 1.499 116 K HN 0.482 nan 8.250 nan 0.000 0.433 117 I N 1.482 122.093 120.570 0.070 0.000 2.499 117 I HA 0.282 4.459 4.170 0.012 0.000 0.288 117 I C -1.064 175.132 176.117 0.131 0.000 1.048 117 I CA -0.842 60.523 61.300 0.109 0.000 1.062 117 I CB 2.562 40.664 38.000 0.170 0.000 1.238 117 I HN 0.659 nan 8.210 nan 0.000 0.426 118 T N 4.495 119.107 114.554 0.098 0.000 2.812 118 T HA 0.295 4.652 4.350 0.012 0.000 0.282 118 T C -0.594 174.151 174.700 0.075 0.000 0.990 118 T CA -0.331 61.825 62.100 0.092 0.000 0.960 118 T CB 0.903 69.806 68.868 0.059 0.000 0.948 118 T HN 0.532 nan 8.240 nan 0.000 0.438 119 c N 5.069 123.720 118.600 0.084 0.000 2.206 119 c HA 0.289 4.866 4.570 0.012 0.000 0.324 119 c C 1.883 175.996 174.090 0.038 0.000 1.120 119 c CA -1.064 55.289 56.329 0.041 0.000 1.546 119 c CB -0.738 41.776 42.510 0.007 0.000 2.023 119 c HN 0.917 nan 8.230 nan 0.000 0.448 120 K N 1.101 121.518 120.400 0.027 0.000 2.097 120 K HA -0.139 4.188 4.320 0.012 0.000 0.206 120 K C 1.429 178.039 176.600 0.017 0.000 1.049 120 K CA 1.335 57.636 56.287 0.023 0.000 0.933 120 K CB 0.235 32.746 32.500 0.018 0.000 0.717 120 K HN 0.621 nan 8.250 nan 0.000 0.442 121 E N 1.081 121.287 120.200 0.010 0.000 2.072 121 E HA -0.121 4.236 4.350 0.012 0.000 0.190 121 E C 1.608 178.214 176.600 0.010 0.000 0.982 121 E CA 1.014 57.418 56.400 0.007 0.000 0.803 121 E CB -0.295 29.405 29.700 -0.000 0.000 0.755 121 E HN 0.223 nan 8.360 nan 0.000 0.453 122 N N 0.607 119.314 118.700 0.010 0.000 2.412 122 N HA -0.057 4.690 4.740 0.012 0.000 0.184 122 N C -0.584 174.946 175.510 0.033 0.000 1.101 122 N CA 0.166 53.225 53.050 0.016 0.000 0.881 122 N CB 0.171 38.661 38.487 0.006 0.000 0.969 122 N HN -0.147 nan 8.380 nan 0.000 0.459 123 K N 0.234 120.657 120.400 0.038 0.000 3.244 123 K HA -0.134 4.193 4.320 0.012 0.000 0.270 123 K C -0.502 176.142 176.600 0.073 0.000 1.016 123 K CA 0.965 57.281 56.287 0.048 0.000 0.754 123 K CB -2.879 29.643 32.500 0.036 0.000 1.326 123 K HN 0.540 nan 8.250 nan 0.000 0.465 124 T N -1.962 112.656 114.554 0.106 0.000 2.888 124 T HA 0.808 5.165 4.350 0.012 0.000 0.288 124 T C -0.303 174.538 174.700 0.235 0.000 1.063 124 T CA -0.632 61.576 62.100 0.180 0.000 1.010 124 T CB 3.125 72.141 68.868 0.247 0.000 1.214 124 T HN 0.316 nan 8.240 nan 0.000 0.533 125 E N -0.743 119.630 120.200 0.288 0.000 2.398 125 E HA 0.589 4.946 4.350 0.012 0.000 0.280 125 E C -1.825 174.704 176.600 -0.118 0.000 1.122 125 E CA -1.554 54.976 56.400 0.217 0.000 0.873 125 E CB 0.780 30.541 29.700 0.101 0.000 1.294 125 E HN 0.985 nan 8.360 nan 0.000 0.435 126 A N 1.448 124.153 122.820 -0.192 0.000 2.365 126 A HA 0.789 5.116 4.320 0.012 0.000 0.318 126 A C -1.098 176.408 177.584 -0.129 0.000 1.091 126 A CA -0.733 51.075 52.037 -0.381 0.000 0.763 126 A CB 1.784 20.442 19.000 -0.569 0.000 1.248 126 A HN 0.516 nan 8.150 nan 0.000 0.442 127 K N 2.468 122.800 120.400 -0.114 0.000 2.468 127 K HA 0.530 4.857 4.320 0.012 0.000 0.252 127 K C -1.368 175.202 176.600 -0.051 0.000 0.932 127 K CA -0.700 55.554 56.287 -0.054 0.000 0.794 127 K CB 1.202 33.679 32.500 -0.039 0.000 1.241 127 K HN 0.589 nan 8.250 nan 0.000 0.428 128 I N 5.101 125.653 120.570 -0.030 0.000 2.365 128 I HA 0.256 4.433 4.170 0.012 0.000 0.291 128 I C 0.246 176.353 176.117 -0.017 0.000 1.004 128 I CA -0.465 60.821 61.300 -0.023 0.000 1.311 128 I CB 0.834 38.827 38.000 -0.011 0.000 1.401 128 I HN 0.465 nan 8.210 nan 0.000 0.491 129 V N 5.208 125.112 119.914 -0.017 0.000 3.159 129 V HA 0.598 4.725 4.120 0.012 0.000 0.308 129 V C -0.827 175.262 176.094 -0.007 0.000 1.190 129 V CA -1.055 61.237 62.300 -0.013 0.000 1.037 129 V CB 2.455 34.268 31.823 -0.016 0.000 1.060 129 V HN 0.461 nan 8.190 nan 0.000 0.437 130 L N 2.320 123.541 121.223 -0.003 0.000 2.276 130 L HA 0.475 4.822 4.340 0.012 0.000 0.286 130 L C -0.035 176.836 176.870 0.001 0.000 1.061 130 L CA -0.153 54.689 54.840 0.004 0.000 0.807 130 L CB 1.096 43.163 42.059 0.013 0.000 1.177 130 L HN 0.797 nan 8.230 nan 0.000 0.429 131 D N 3.877 124.276 120.400 -0.001 0.000 2.441 131 D HA 0.014 4.661 4.640 0.012 0.000 0.221 131 D C -0.585 175.712 176.300 -0.006 0.000 1.156 131 D CA -0.205 53.790 54.000 -0.008 0.000 0.896 131 D CB 0.634 41.425 40.800 -0.015 0.000 1.028 131 D HN 0.337 nan 8.370 nan 0.000 0.509 132 N N 3.621 122.322 118.700 0.001 0.000 2.801 132 N HA 0.128 4.875 4.740 0.012 0.000 0.235 132 N C 0.262 175.770 175.510 -0.003 0.000 1.069 132 N CA -0.167 52.892 53.050 0.014 0.000 0.946 132 N CB 0.700 39.211 38.487 0.040 0.000 1.212 132 N HN 0.391 nan 8.380 nan 0.000 0.509 133 K N 1.216 121.593 120.400 -0.038 0.000 2.464 133 K HA 0.340 4.667 4.320 0.012 0.000 0.206 133 K C 1.261 177.792 176.600 -0.115 0.000 1.186 133 K CA 0.126 56.379 56.287 -0.057 0.000 0.990 133 K CB 1.092 33.557 32.500 -0.058 0.000 1.003 133 K HN 0.280 nan 8.250 nan 0.000 0.562 134 I N -0.101 120.348 120.570 -0.201 0.000 2.429 134 I HA -0.010 4.167 4.170 0.012 0.000 0.247 134 I C 0.117 175.913 176.117 -0.535 0.000 1.099 134 I CA 0.970 61.989 61.300 -0.468 0.000 1.422 134 I CB 0.359 37.927 38.000 -0.720 0.000 1.112 134 I HN -0.053 nan 8.210 nan 0.000 0.430 135 F N 2.435 122.416 119.950 0.052 0.000 2.542 135 F HA 0.363 4.897 4.527 0.011 0.000 0.323 135 F C -2.349 173.560 175.800 0.181 0.000 1.411 135 F CA -3.272 54.799 58.000 0.118 0.000 1.124 135 F CB -0.379 38.668 39.000 0.078 0.000 1.331 135 F HN -0.136 nan 8.300 nan 0.000 0.560 136 P HA 0.216 nan 4.420 nan 0.000 0.269 136 P C 0.896 178.277 177.300 0.134 0.000 1.209 136 P CA 0.703 63.902 63.100 0.164 0.000 0.776 136 P CB 1.354 33.106 31.700 0.087 0.000 0.876 137 G N 0.537 109.364 108.800 0.045 0.000 2.143 137 G HA2 -0.215 3.752 3.960 0.012 0.000 0.249 137 G HA3 -0.215 3.752 3.960 0.012 0.000 0.249 137 G C -0.606 174.116 174.900 -0.297 0.000 0.981 137 G CA -0.120 44.913 45.100 -0.111 0.000 0.665 137 G HN 0.510 nan 8.290 nan 0.000 0.528 138 Y N -0.292 120.071 120.300 0.104 0.000 2.512 138 Y HA 0.723 5.280 4.550 0.011 0.000 0.348 138 Y C 0.505 176.447 175.900 0.070 0.000 0.990 138 Y CA -0.838 57.309 58.100 0.079 0.000 1.033 138 Y CB 1.722 40.203 38.460 0.035 0.000 1.259 138 Y HN 0.447 nan 8.280 nan 0.000 0.461 139 I N 0.207 120.927 120.570 0.249 0.000 2.969 139 I HA 0.746 4.923 4.170 0.012 0.000 0.307 139 I C -1.873 174.358 176.117 0.191 0.000 1.149 139 I CA -1.176 60.230 61.300 0.178 0.000 1.008 139 I CB 2.561 40.642 38.000 0.135 0.000 1.232 139 I HN 0.440 nan 8.210 nan 0.000 0.435 140 L N 4.782 126.116 121.223 0.186 0.000 2.342 140 L HA 0.704 5.051 4.340 0.012 0.000 0.271 140 L C -0.552 176.546 176.870 0.380 0.000 1.008 140 L CA -0.873 54.127 54.840 0.267 0.000 0.818 140 L CB 2.114 44.264 42.059 0.153 0.000 1.296 140 L HN 0.650 nan 8.230 nan 0.000 0.427 141 I N -0.758 120.068 120.570 0.427 0.000 2.769 141 I HA 0.553 4.730 4.170 0.012 0.000 0.298 141 I C -1.064 175.095 176.117 0.070 0.000 1.128 141 I CA -0.817 60.638 61.300 0.258 0.000 1.031 141 I CB 2.226 40.330 38.000 0.173 0.000 1.235 141 I HN 0.490 nan 8.210 nan 0.000 0.423 142 K N 4.368 124.574 120.400 -0.323 0.000 2.367 142 K HA 0.854 5.181 4.320 0.012 0.000 0.263 142 K C -1.212 175.233 176.600 -0.258 0.000 1.000 142 K CA -0.371 55.498 56.287 -0.697 0.000 0.891 142 K CB 1.555 33.275 32.500 -1.300 0.000 1.117 142 K HN 0.960 nan 8.250 nan 0.000 0.443 143 A N 2.829 125.608 122.820 -0.069 0.000 2.609 143 A HA 0.313 4.640 4.320 0.012 0.000 0.291 143 A C -1.851 175.825 177.584 0.154 0.000 1.096 143 A CA -0.756 51.318 52.037 0.062 0.000 0.684 143 A CB 1.137 20.200 19.000 0.106 0.000 1.282 143 A HN 0.806 nan 8.150 nan 0.000 0.412 144 H N 1.736 120.827 119.070 0.035 0.000 2.640 144 H HA 0.499 5.062 4.556 0.011 0.000 0.297 144 H C -0.869 174.468 175.328 0.015 0.000 1.073 144 H CA -0.304 55.770 56.048 0.043 0.000 1.305 144 H CB 0.878 30.643 29.762 0.006 0.000 1.404 144 H HN 0.637 nan 8.280 nan 0.000 0.459 145 M N 5.969 125.464 119.600 -0.175 0.000 2.185 145 M HA 0.141 4.628 4.480 0.012 0.000 0.357 145 M C -0.843 175.346 176.300 -0.186 0.000 1.260 145 M CA -0.092 55.061 55.300 -0.245 0.000 1.124 145 M CB 0.193 32.484 32.600 -0.514 0.000 1.600 145 M HN 0.809 nan 8.290 nan 0.000 0.467 146 N N 1.836 120.476 118.700 -0.100 0.000 2.853 146 N HA 0.372 5.119 4.740 0.012 0.000 0.258 146 N C -0.501 174.978 175.510 -0.052 0.000 1.444 146 N CA -0.688 52.333 53.050 -0.047 0.000 0.837 146 N CB 0.285 38.791 38.487 0.031 0.000 1.489 146 N HN 0.486 nan 8.380 nan 0.000 0.529 147 D N 0.262 120.642 120.400 -0.033 0.000 2.123 147 D HA -0.171 4.476 4.640 0.012 0.000 0.196 147 D C 1.258 177.542 176.300 -0.026 0.000 0.992 147 D CA 1.524 55.505 54.000 -0.031 0.000 0.833 147 D CB 0.129 40.918 40.800 -0.019 0.000 0.954 147 D HN 0.679 nan 8.370 nan 0.000 0.455 148 K N 0.461 120.852 120.400 -0.016 0.000 2.097 148 K HA -0.073 4.254 4.320 0.012 0.000 0.206 148 K C 2.165 178.754 176.600 -0.018 0.000 1.049 148 K CA 0.455 56.734 56.287 -0.013 0.000 0.933 148 K CB -0.062 32.435 32.500 -0.005 0.000 0.717 148 K HN 0.085 nan 8.250 nan 0.000 0.442 149 L N 1.183 122.392 121.223 -0.024 0.000 2.056 149 L HA -0.139 4.208 4.340 0.012 0.000 0.207 149 L C 2.241 179.083 176.870 -0.047 0.000 1.078 149 L CA 1.001 55.822 54.840 -0.031 0.000 0.749 149 L CB -0.371 41.666 42.059 -0.036 0.000 0.901 149 L HN 0.294 nan 8.230 nan 0.000 0.433 150 L N 0.227 121.411 121.223 -0.064 0.000 2.042 150 L HA -0.242 4.105 4.340 0.012 0.000 0.210 150 L C 2.428 179.277 176.870 -0.036 0.000 1.076 150 L CA 1.914 56.715 54.840 -0.066 0.000 0.749 150 L CB -0.436 41.578 42.059 -0.075 0.000 0.893 150 L HN 0.220 nan 8.230 nan 0.000 0.432 151 M N -1.102 118.481 119.600 -0.028 0.000 2.132 151 M HA -0.132 4.355 4.480 0.012 0.000 0.263 151 M C 2.262 178.551 176.300 -0.017 0.000 1.065 151 M CA 1.674 56.963 55.300 -0.019 0.000 1.122 151 M CB -0.491 32.100 32.600 -0.016 0.000 1.365 151 M HN 0.433 nan 8.290 nan 0.000 0.411 152 A N 0.467 123.276 122.820 -0.018 0.000 1.930 152 A HA -0.117 4.210 4.320 0.012 0.000 0.217 152 A C 2.076 179.650 177.584 -0.016 0.000 1.175 152 A CA 1.335 53.363 52.037 -0.016 0.000 0.627 152 A CB -0.830 18.162 19.000 -0.013 0.000 0.815 152 A HN 0.427 nan 8.150 nan 0.000 0.443 153 I N -0.483 120.077 120.570 -0.017 0.000 2.127 153 I HA -0.285 3.892 4.170 0.012 0.000 0.241 153 I C 2.537 178.647 176.117 -0.011 0.000 1.075 153 I CA 1.779 63.073 61.300 -0.010 0.000 1.334 153 I CB -0.371 37.622 38.000 -0.012 0.000 1.040 153 I HN 0.421 nan 8.210 nan 0.000 0.405 154 E N 0.591 120.787 120.200 -0.008 0.000 2.160 154 E HA -0.241 4.116 4.350 0.012 0.000 0.195 154 E C 1.606 178.196 176.600 -0.017 0.000 0.991 154 E CA 1.135 57.535 56.400 0.000 0.000 0.810 154 E CB 0.028 29.733 29.700 0.008 0.000 0.742 154 E HN 0.442 nan 8.360 nan 0.000 0.466 155 K N 0.292 120.678 120.400 -0.024 0.000 2.417 155 K HA 0.088 4.415 4.320 0.012 0.000 0.196 155 K C -0.110 176.459 176.600 -0.051 0.000 1.023 155 K CA 0.075 56.341 56.287 -0.035 0.000 1.122 155 K CB 0.744 33.228 32.500 -0.026 0.000 0.850 155 K HN -0.089 nan 8.250 nan 0.000 0.521 156 T N 3.493 118.016 114.554 -0.052 0.000 2.832 156 T HA 0.170 4.527 4.350 0.012 0.000 0.296 156 T C -2.509 172.128 174.700 -0.105 0.000 0.968 156 T CA -1.553 60.512 62.100 -0.059 0.000 1.107 156 T CB 1.066 69.915 68.868 -0.033 0.000 0.916 156 T HN -0.099 nan 8.240 nan 0.000 0.517 157 P HA 0.087 nan 4.420 nan 0.000 0.265 157 P C 0.374 177.516 177.300 -0.263 0.000 1.193 157 P CA 0.259 63.191 63.100 -0.281 0.000 0.765 157 P CB 0.218 31.726 31.700 -0.321 0.000 0.823 158 H N -1.851 117.097 119.070 -0.203 0.000 3.642 158 H HA -0.117 4.447 4.556 0.014 0.000 0.185 158 H C -0.285 174.825 175.328 -0.363 0.000 0.992 158 H CA 0.483 56.372 56.048 -0.264 0.000 1.216 158 H CB -2.012 27.661 29.762 -0.149 0.000 1.055 158 H HN 0.165 nan 8.280 nan 0.000 0.351 159 V N 1.739 121.504 119.914 -0.249 0.000 2.459 159 V HA 0.243 4.370 4.120 0.012 0.000 0.295 159 V C 1.015 176.917 176.094 -0.320 0.000 1.029 159 V CA -0.342 61.821 62.300 -0.228 0.000 0.874 159 V CB 1.403 33.181 31.823 -0.074 0.000 0.985 159 V HN -0.037 nan 8.190 nan 0.000 0.438 160 F N 3.001 122.952 119.950 0.003 0.000 2.135 160 F HA 0.357 4.892 4.527 0.012 0.000 0.280 160 F C 1.233 177.031 175.800 -0.004 0.000 1.109 160 F CA 0.520 58.516 58.000 -0.007 0.000 1.163 160 F CB 0.021 39.010 39.000 -0.019 0.000 1.062 160 F HN 0.554 nan 8.300 nan 0.000 0.496 161 R N -1.130 119.504 120.500 0.222 0.000 2.774 161 R HA 0.344 4.691 4.340 0.012 0.000 0.279 161 R C -3.284 173.084 176.300 0.113 0.000 1.022 161 R CA -1.808 54.363 56.100 0.119 0.000 0.855 161 R CB 0.726 31.084 30.300 0.096 0.000 1.279 161 R HN -0.238 nan 8.270 nan 0.000 0.485 162 P HA 0.049 nan 4.420 nan 0.000 0.272 162 P C -0.106 177.264 177.300 0.115 0.000 1.230 162 P CA -0.425 62.737 63.100 0.102 0.000 0.788 162 P CB 0.666 32.392 31.700 0.043 0.000 0.949 163 V N 3.446 123.453 119.914 0.155 0.000 2.637 163 V HA 0.071 4.198 4.120 0.012 0.000 0.296 163 V C 0.932 177.090 176.094 0.107 0.000 1.046 163 V CA 0.536 62.918 62.300 0.137 0.000 1.066 163 V CB -0.069 31.850 31.823 0.160 0.000 0.968 163 V HN 0.469 nan 8.190 nan 0.000 0.483 164 M N 4.937 124.582 119.600 0.075 0.000 2.578 164 M HA 0.637 5.124 4.480 0.012 0.000 0.321 164 M C -0.876 175.453 176.300 0.048 0.000 1.182 164 M CA -0.745 54.589 55.300 0.057 0.000 0.965 164 M CB 1.810 34.431 32.600 0.036 0.000 1.694 164 M HN 0.309 nan 8.290 nan 0.000 0.461 165 V N 0.412 120.353 119.914 0.044 0.000 2.668 165 V HA 0.542 4.669 4.120 0.012 0.000 0.304 165 V C 0.621 176.730 176.094 0.026 0.000 1.071 165 V CA -0.287 62.032 62.300 0.033 0.000 0.894 165 V CB 1.813 33.656 31.823 0.035 0.000 1.008 165 V HN 1.114 nan 8.190 nan 0.000 0.425 166 G N 3.583 112.394 108.800 0.018 0.000 2.356 166 G HA2 0.060 4.027 3.960 0.012 0.000 0.296 166 G HA3 0.060 4.027 3.960 0.012 0.000 0.296 166 G C 1.243 176.150 174.900 0.011 0.000 1.022 166 G CA 1.082 46.190 45.100 0.013 0.000 0.961 166 G HN 2.450 nan 8.290 nan 0.000 0.510 167 G N -1.830 106.977 108.800 0.011 0.000 2.179 167 G HA2 -0.236 3.731 3.960 0.012 0.000 0.260 167 G HA3 -0.236 3.731 3.960 0.012 0.000 0.260 167 G C 0.251 175.154 174.900 0.004 0.000 0.977 167 G CA 1.217 46.321 45.100 0.007 0.000 0.641 167 G HN 1.206 nan 8.290 nan 0.000 0.533 168 K N 0.173 120.580 120.400 0.012 0.000 2.435 168 K HA 0.540 4.867 4.320 0.012 0.000 0.251 168 K C -3.009 173.605 176.600 0.024 0.000 0.954 168 K CA -2.406 53.885 56.287 0.006 0.000 0.820 168 K CB 2.527 35.033 32.500 0.011 0.000 1.292 168 K HN -0.108 nan 8.250 nan 0.000 0.436 169 P HA -0.085 nan 4.420 nan 0.000 0.265 169 P C -0.780 176.632 177.300 0.186 0.000 1.193 169 P CA -0.275 62.847 63.100 0.036 0.000 0.765 169 P CB 0.521 32.105 31.700 -0.193 0.000 0.823 170 V N 5.949 125.995 119.914 0.220 0.000 2.385 170 V HA 0.344 4.471 4.120 0.012 0.000 0.269 170 V C -2.035 174.191 176.094 0.220 0.000 1.043 170 V CA -2.561 59.854 62.300 0.192 0.000 0.906 170 V CB 0.814 32.696 31.823 0.099 0.000 0.995 170 V HN 0.498 nan 8.190 nan 0.000 0.467 171 P HA 0.236 nan 4.420 nan 0.000 0.274 171 P C -1.017 176.206 177.300 -0.128 0.000 1.231 171 P CA -0.198 62.746 63.100 -0.259 0.000 0.790 171 P CB 1.008 32.550 31.700 -0.264 0.000 0.951 172 L N 2.053 123.194 121.223 -0.138 0.000 2.317 172 L HA 0.426 4.773 4.340 0.012 0.000 0.281 172 L C 0.890 177.741 176.870 -0.032 0.000 1.024 172 L CA -1.324 53.478 54.840 -0.064 0.000 0.810 172 L CB 1.070 43.085 42.059 -0.073 0.000 1.240 172 L HN 0.209 nan 8.230 nan 0.000 0.427 173 K N 1.430 121.804 120.400 -0.043 0.000 2.380 173 K HA -0.039 4.288 4.320 0.012 0.000 0.267 173 K C 0.815 177.396 176.600 -0.032 0.000 0.990 173 K CA 0.095 56.368 56.287 -0.024 0.000 0.946 173 K CB 0.996 33.475 32.500 -0.035 0.000 0.937 173 K HN 0.512 nan 8.250 nan 0.000 0.491 174 E N 2.029 122.235 120.200 0.010 0.000 2.118 174 E HA -0.229 4.128 4.350 0.012 0.000 0.195 174 E C 1.584 178.135 176.600 -0.081 0.000 0.992 174 E CA 1.745 58.142 56.400 -0.005 0.000 0.804 174 E CB 0.107 29.839 29.700 0.054 0.000 0.741 174 E HN 0.657 nan 8.360 nan 0.000 0.458 175 E N 0.248 120.411 120.200 -0.062 0.000 2.077 175 E HA -0.283 4.075 4.350 0.012 0.000 0.193 175 E C 2.061 178.595 176.600 -0.110 0.000 0.989 175 E CA 1.350 57.707 56.400 -0.073 0.000 0.800 175 E CB -0.177 29.492 29.700 -0.050 0.000 0.746 175 E HN 0.415 nan 8.360 nan 0.000 0.452 176 E N 0.076 120.203 120.200 -0.121 0.000 2.058 176 E HA -0.197 4.160 4.350 0.012 0.000 0.194 176 E C 2.135 178.600 176.600 -0.226 0.000 0.997 176 E CA 1.722 58.028 56.400 -0.156 0.000 0.801 176 E CB 0.040 29.649 29.700 -0.152 0.000 0.746 176 E HN 0.196 nan 8.360 nan 0.000 0.450 177 V N 1.245 120.979 119.914 -0.301 0.000 2.287 177 V HA -0.273 3.854 4.120 0.012 0.000 0.248 177 V C 2.576 178.460 176.094 -0.351 0.000 1.053 177 V CA 1.885 63.908 62.300 -0.461 0.000 1.027 177 V CB -0.588 30.730 31.823 -0.842 0.000 0.646 177 V HN 0.345 nan 8.190 nan 0.000 0.447 178 Q N -0.104 119.547 119.800 -0.248 0.000 2.124 178 Q HA -0.153 4.194 4.340 0.012 0.000 0.202 178 Q C 2.212 178.141 176.000 -0.118 0.000 0.977 178 Q CA 1.321 57.029 55.803 -0.160 0.000 0.850 178 Q CB -0.616 28.060 28.738 -0.103 0.000 0.901 178 Q HN 0.625 nan 8.270 nan 0.000 0.429 179 N N 0.471 119.103 118.700 -0.115 0.000 2.166 179 N HA -0.089 4.658 4.740 0.012 0.000 0.186 179 N C 1.914 177.389 175.510 -0.058 0.000 1.019 179 N CA 0.783 53.788 53.050 -0.075 0.000 0.856 179 N CB -0.228 38.215 38.487 -0.074 0.000 0.993 179 N HN 0.260 nan 8.380 nan 0.000 0.426 180 I N 0.748 121.242 120.570 -0.127 0.000 2.163 180 I HA -0.222 3.955 4.170 0.012 0.000 0.240 180 I C 2.000 178.128 176.117 0.018 0.000 1.081 180 I CA 0.822 62.053 61.300 -0.116 0.000 1.353 180 I CB -0.178 37.598 38.000 -0.373 0.000 1.054 180 I HN 0.052 nan 8.210 nan 0.000 0.407 181 L N 0.387 121.564 121.223 -0.075 0.000 2.083 181 L HA -0.224 4.123 4.340 0.012 0.000 0.209 181 L C 2.139 179.009 176.870 -0.001 0.000 1.083 181 L CA 1.109 55.928 54.840 -0.035 0.000 0.752 181 L CB -0.816 41.188 42.059 -0.093 0.000 0.899 181 L HN 0.329 nan 8.230 nan 0.000 0.433 182 N N -0.282 118.410 118.700 -0.014 0.000 2.309 182 N HA -0.199 4.548 4.740 0.012 0.000 0.182 182 N C 1.831 177.348 175.510 0.012 0.000 1.018 182 N CA 0.931 53.977 53.050 -0.006 0.000 0.876 182 N CB -0.114 38.362 38.487 -0.017 0.000 0.972 182 N HN 0.425 nan 8.380 nan 0.000 0.434 183 Q N -0.153 119.675 119.800 0.047 0.000 2.172 183 Q HA 0.026 4.373 4.340 0.012 0.000 0.200 183 Q C 1.594 177.596 176.000 0.003 0.000 0.964 183 Q CA 0.557 56.384 55.803 0.041 0.000 0.855 183 Q CB 0.198 28.999 28.738 0.106 0.000 0.918 183 Q HN 0.226 nan 8.270 nan 0.000 0.444 184 I N 1.037 121.633 120.570 0.044 0.000 2.252 184 I HA -0.254 3.923 4.170 0.012 0.000 0.245 184 I C 2.013 178.124 176.117 -0.010 0.000 1.102 184 I CA 1.449 62.751 61.300 0.003 0.000 1.385 184 I CB -0.747 37.287 38.000 0.057 0.000 1.064 184 I HN 0.196 nan 8.210 nan 0.000 0.414 185 K N 0.419 120.819 120.400 -0.000 0.000 2.057 185 K HA -0.140 4.187 4.320 0.012 0.000 0.207 185 K C 2.155 178.747 176.600 -0.014 0.000 1.049 185 K CA 1.082 57.365 56.287 -0.006 0.000 0.931 185 K CB -0.146 32.351 32.500 -0.005 0.000 0.714 185 K HN 0.303 nan 8.250 nan 0.000 0.440 186 R N -0.611 119.879 120.500 -0.017 0.000 2.120 186 R HA -0.109 4.238 4.340 0.012 0.000 0.234 186 R C 1.607 177.890 176.300 -0.029 0.000 1.123 186 R CA 1.162 57.249 56.100 -0.022 0.000 0.975 186 R CB -0.117 30.169 30.300 -0.024 0.000 0.866 186 R HN 0.527 nan 8.270 nan 0.000 0.446 187 G N 0.269 109.045 108.800 -0.039 0.000 2.213 187 G HA2 -0.279 3.688 3.960 0.012 0.000 0.236 187 G HA3 -0.279 3.688 3.960 0.012 0.000 0.236 187 G C 0.371 175.233 174.900 -0.063 0.000 0.991 187 G CA 0.071 45.144 45.100 -0.045 0.000 0.629 187 G HN 0.291 nan 8.290 nan 0.000 0.517 188 V N 2.753 122.627 119.914 -0.067 0.000 3.375 188 V HA -0.079 4.048 4.120 0.012 0.000 0.237 188 V C 0.768 176.803 176.094 -0.099 0.000 0.948 188 V CA 1.211 63.463 62.300 -0.080 0.000 1.077 188 V CB -0.838 30.930 31.823 -0.090 0.000 0.727 188 V HN 0.361 nan 8.190 nan 0.000 0.473 189 K N 7.739 128.093 120.400 -0.076 0.000 2.319 189 K HA 0.146 4.473 4.320 0.012 0.000 0.277 189 K C -1.828 174.723 176.600 -0.082 0.000 1.111 189 K CA -0.879 55.362 56.287 -0.076 0.000 1.093 189 K CB 0.117 32.585 32.500 -0.053 0.000 0.910 189 K HN 0.598 nan 8.250 nan 0.000 0.452 190 P HA 0.113 nan 4.420 nan 0.000 0.256 190 P C -0.319 176.934 177.300 -0.078 0.000 1.689 190 P CA -0.187 62.854 63.100 -0.099 0.000 1.124 190 P CB 0.633 32.251 31.700 -0.136 0.000 1.766 191 S N 2.696 118.356 115.700 -0.066 0.000 2.484 191 S HA 0.135 4.612 4.470 0.012 0.000 0.256 191 S C 1.377 175.939 174.600 -0.064 0.000 1.223 191 S CA -0.122 58.043 58.200 -0.058 0.000 1.002 191 S CB 0.294 63.463 63.200 -0.052 0.000 1.043 191 S HN 0.271 nan 8.310 nan 0.000 0.517 192 K N 0.423 120.783 120.400 -0.067 0.000 2.361 192 K HA 0.243 4.570 4.320 0.012 0.000 0.196 192 K C 0.647 177.177 176.600 -0.116 0.000 1.039 192 K CA 0.359 56.596 56.287 -0.083 0.000 1.001 192 K CB -0.471 31.982 32.500 -0.079 0.000 0.795 192 K HN 0.375 nan 8.250 nan 0.000 0.495 193 V N 0.832 120.682 119.914 -0.107 0.000 1.999 193 V HA -0.274 3.853 4.120 0.012 0.000 0.091 193 V C 0.281 176.254 176.094 -0.202 0.000 0.455 193 V CA 1.608 63.835 62.300 -0.122 0.000 1.384 193 V CB -2.268 29.489 31.823 -0.110 0.000 1.636 193 V HN 0.587 nan 8.190 nan 0.000 0.895 194 E N 1.732 121.777 120.200 -0.257 0.000 1.858 194 E HA 0.251 4.608 4.350 0.012 0.000 0.267 194 E C -0.072 176.252 176.600 -0.461 0.000 1.215 194 E CA -0.709 55.391 56.400 -0.499 0.000 0.952 194 E CB -0.263 29.171 29.700 -0.443 0.000 1.058 194 E HN 0.673 nan 8.360 nan 0.000 0.407 195 F N -0.311 119.510 119.950 -0.215 0.000 2.890 195 F HA -0.193 4.341 4.527 0.012 0.000 0.333 195 F C 0.328 176.047 175.800 -0.135 0.000 1.012 195 F CA 0.675 58.552 58.000 -0.204 0.000 1.090 195 F CB -2.009 36.768 39.000 -0.371 0.000 1.281 195 F HN 0.532 nan 8.300 nan 0.000 0.786 196 E N 1.510 121.722 120.200 0.021 0.000 2.338 196 E HA 0.268 4.625 4.350 0.012 0.000 0.272 196 E C 0.360 176.968 176.600 0.014 0.000 1.029 196 E CA -0.627 55.773 56.400 -0.000 0.000 0.872 196 E CB 0.706 30.388 29.700 -0.030 0.000 1.015 196 E HN 0.231 nan 8.360 nan 0.000 0.417 197 K N 3.022 123.423 120.400 0.001 0.000 2.466 197 K HA 0.045 4.372 4.320 0.012 0.000 0.278 197 K C 0.560 177.155 176.600 -0.009 0.000 1.048 197 K CA 1.295 57.576 56.287 -0.010 0.000 1.088 197 K CB -0.203 32.280 32.500 -0.029 0.000 0.884 197 K HN 0.817 nan 8.250 nan 0.000 0.478 198 G N 3.253 112.050 108.800 -0.005 0.000 2.218 198 G HA2 -0.268 3.699 3.960 0.012 0.000 0.216 198 G HA3 -0.268 3.699 3.960 0.012 0.000 0.216 198 G C -0.207 174.694 174.900 0.001 0.000 0.994 198 G CA 0.147 45.243 45.100 -0.006 0.000 0.637 198 G HN 0.850 nan 8.290 nan 0.000 0.505 199 D N 0.737 121.145 120.400 0.013 0.000 2.344 199 D HA 0.501 5.148 4.640 0.012 0.000 0.244 199 D C 0.369 176.690 176.300 0.035 0.000 1.134 199 D CA -0.193 53.821 54.000 0.022 0.000 0.930 199 D CB 0.563 41.382 40.800 0.030 0.000 1.175 199 D HN 0.151 nan 8.370 nan 0.000 0.437 200 Q N 0.509 120.328 119.800 0.031 0.000 2.243 200 Q HA 0.484 4.831 4.340 0.012 0.000 0.252 200 Q C -0.028 176.010 176.000 0.063 0.000 0.909 200 Q CA -0.845 54.978 55.803 0.035 0.000 0.922 200 Q CB 1.630 30.378 28.738 0.018 0.000 1.215 200 Q HN 0.545 nan 8.270 nan 0.000 0.427 201 V N -0.802 119.153 119.914 0.068 0.000 3.105 201 V HA 0.772 4.899 4.120 0.012 0.000 0.311 201 V C -0.783 175.355 176.094 0.074 0.000 1.287 201 V CA -1.248 61.111 62.300 0.098 0.000 1.066 201 V CB 2.640 34.544 31.823 0.134 0.000 1.105 201 V HN 0.760 nan 8.190 nan 0.000 0.462 202 R N -0.232 120.319 120.500 0.085 0.000 2.651 202 R HA 0.765 5.112 4.340 0.012 0.000 0.278 202 R C -1.848 174.500 176.300 0.079 0.000 1.010 202 R CA -0.564 55.578 56.100 0.070 0.000 0.896 202 R CB 2.493 32.822 30.300 0.049 0.000 1.211 202 R HN 0.761 nan 8.270 nan 0.000 0.456 203 V N 5.985 125.949 119.914 0.083 0.000 2.498 203 V HA 0.205 4.332 4.120 0.012 0.000 0.279 203 V C 1.209 177.336 176.094 0.056 0.000 1.048 203 V CA -0.070 62.287 62.300 0.096 0.000 0.967 203 V CB 1.271 33.198 31.823 0.172 0.000 0.988 203 V HN 0.772 nan 8.190 nan 0.000 0.473 204 I N 0.156 120.762 120.570 0.059 0.000 3.443 204 I HA 0.461 4.638 4.170 0.012 0.000 0.277 204 I C 0.820 176.954 176.117 0.029 0.000 1.169 204 I CA 0.244 61.566 61.300 0.037 0.000 1.419 204 I CB 0.295 38.323 38.000 0.046 0.000 1.331 204 I HN 0.453 nan 8.210 nan 0.000 0.458 205 E N 2.614 122.840 120.200 0.043 0.000 2.146 205 E HA 0.524 4.881 4.350 0.012 0.000 0.282 205 E C -0.034 176.582 176.600 0.026 0.000 0.989 205 E CA 0.579 56.996 56.400 0.028 0.000 0.799 205 E CB 1.356 31.075 29.700 0.032 0.000 1.088 205 E HN 0.618 nan 8.360 nan 0.000 0.397 206 G N 5.447 114.241 108.800 -0.010 0.000 2.373 206 G HA2 -0.145 3.822 3.960 0.012 0.000 0.634 206 G HA3 -0.145 3.822 3.960 0.012 0.000 0.634 206 G C -2.267 172.566 174.900 -0.112 0.000 1.267 206 G CA -0.189 44.878 45.100 -0.054 0.000 1.008 206 G HN 0.428 nan 8.290 nan 0.000 0.497 207 P HA 0.243 nan 4.420 nan 0.000 0.245 207 P C 0.418 177.542 177.300 -0.292 0.000 1.212 207 P CA 0.734 63.627 63.100 -0.345 0.000 0.774 207 P CB -0.055 31.337 31.700 -0.513 0.000 0.999 208 F N -1.054 118.990 119.950 0.157 0.000 2.698 208 F HA 0.358 4.892 4.527 0.012 0.000 0.304 208 F C 1.281 177.114 175.800 0.054 0.000 1.108 208 F CA -0.987 57.204 58.000 0.318 0.000 1.263 208 F CB -0.674 38.510 39.000 0.308 0.000 1.013 208 F HN -0.250 nan 8.300 nan 0.000 0.532 209 M N 0.917 120.528 119.600 0.019 0.000 2.226 209 M HA -0.155 4.332 4.480 0.012 0.000 0.352 209 M C 1.280 177.428 176.300 -0.255 0.000 1.226 209 M CA 0.856 56.108 55.300 -0.079 0.000 0.943 209 M CB -0.009 32.534 32.600 -0.095 0.000 1.805 209 M HN 0.335 nan 8.290 nan 0.000 0.465 210 N N 0.021 118.640 118.700 -0.136 0.000 2.946 210 N HA -0.207 4.541 4.740 0.012 0.000 0.223 210 N C -0.412 175.029 175.510 -0.114 0.000 0.850 210 N CA 1.297 54.257 53.050 -0.149 0.000 1.057 210 N CB -0.767 37.601 38.487 -0.198 0.000 1.020 210 N HN 0.436 nan 8.380 nan 0.000 0.616 211 F N 1.390 121.354 119.950 0.023 0.000 2.535 211 F HA 0.260 4.793 4.527 0.012 0.000 0.332 211 F C 1.660 177.443 175.800 -0.028 0.000 1.208 211 F CA 0.601 58.584 58.000 -0.028 0.000 1.330 211 F CB 0.361 39.362 39.000 0.002 0.000 1.167 211 F HN 0.016 nan 8.300 nan 0.000 0.597 212 T N -1.649 113.002 114.554 0.161 0.000 2.864 212 T HA 0.885 5.242 4.350 0.012 0.000 0.299 212 T C -0.392 174.319 174.700 0.018 0.000 1.166 212 T CA -0.368 61.773 62.100 0.068 0.000 1.007 212 T CB 1.833 70.725 68.868 0.040 0.000 1.219 212 T HN 1.040 nan 8.240 nan 0.000 0.506 213 G N 0.056 108.859 108.800 0.006 0.000 2.435 213 G HA2 0.519 4.486 3.960 0.012 0.000 0.296 213 G HA3 0.519 4.486 3.960 0.012 0.000 0.296 213 G C -1.303 173.590 174.900 -0.011 0.000 1.240 213 G CA -0.641 44.449 45.100 -0.018 0.000 0.872 213 G HN 0.853 nan 8.290 nan 0.000 0.480 214 T N 0.888 115.429 114.554 -0.022 0.000 2.767 214 T HA 0.503 4.860 4.350 0.012 0.000 0.288 214 T C 0.230 174.921 174.700 -0.016 0.000 0.963 214 T CA -0.165 61.926 62.100 -0.015 0.000 1.019 214 T CB 1.482 70.338 68.868 -0.020 0.000 0.923 214 T HN 0.491 nan 8.240 nan 0.000 0.468 215 V N 4.750 124.662 119.914 -0.002 0.000 2.470 215 V HA 0.079 4.206 4.120 0.012 0.000 0.276 215 V C 1.435 177.519 176.094 -0.018 0.000 1.040 215 V CA -0.045 62.251 62.300 -0.006 0.000 1.008 215 V CB 0.765 32.602 31.823 0.024 0.000 0.990 215 V HN 0.867 nan 8.190 nan 0.000 0.477 216 E N 2.825 123.008 120.200 -0.029 0.000 2.170 216 E HA 0.061 4.418 4.350 0.012 0.000 0.191 216 E C 0.628 177.178 176.600 -0.083 0.000 0.981 216 E CA 0.522 56.898 56.400 -0.040 0.000 0.830 216 E CB 0.543 30.229 29.700 -0.023 0.000 0.775 216 E HN 0.816 nan 8.360 nan 0.000 0.470 217 E N -2.426 117.704 120.200 -0.117 0.000 2.401 217 E HA 0.131 4.488 4.350 0.012 0.000 0.276 217 E C -0.458 176.028 176.600 -0.189 0.000 1.184 217 E CA -0.100 56.157 56.400 -0.239 0.000 0.902 217 E CB 0.471 29.851 29.700 -0.534 0.000 1.356 217 E HN -0.212 nan 8.360 nan 0.000 0.420 218 V N 0.723 120.529 119.914 -0.180 0.000 3.151 218 V HA 0.336 4.463 4.120 0.012 0.000 0.241 218 V C 0.174 176.333 176.094 0.110 0.000 1.173 218 V CA 0.864 63.197 62.300 0.055 0.000 1.154 218 V CB -0.539 31.372 31.823 0.147 0.000 0.898 218 V HN 0.734 nan 8.190 nan 0.000 0.473 219 H N -0.680 118.432 119.070 0.069 0.000 3.278 219 H HA -0.093 4.470 4.556 0.012 0.000 0.142 219 H C -2.616 172.740 175.328 0.047 0.000 1.007 219 H CA 0.464 56.538 56.048 0.043 0.000 1.045 219 H CB -1.807 27.970 29.762 0.024 0.000 1.951 219 H HN 0.254 nan 8.280 nan 0.000 0.304 220 P HA 0.090 nan 4.420 nan 0.000 0.275 220 P C -0.361 176.988 177.300 0.082 0.000 1.276 220 P CA 0.298 63.456 63.100 0.097 0.000 0.782 220 P CB -0.270 31.472 31.700 0.070 0.000 0.851 221 E N 2.155 122.405 120.200 0.083 0.000 1.259 221 E HA -0.263 4.094 4.350 0.012 0.000 0.290 221 E C -0.278 176.350 176.600 0.048 0.000 1.244 221 E CA 0.723 57.166 56.400 0.072 0.000 1.031 221 E CB -1.073 28.657 29.700 0.050 0.000 0.765 221 E HN 0.588 nan 8.360 nan 0.000 0.317 222 K N 2.246 122.670 120.400 0.039 0.000 2.564 222 K HA -0.006 4.321 4.320 0.012 0.000 0.177 222 K C -0.106 176.418 176.600 -0.126 0.000 1.518 222 K CA 0.172 56.445 56.287 -0.022 0.000 1.076 222 K CB 0.319 32.819 32.500 -0.001 0.000 1.335 222 K HN 0.554 nan 8.250 nan 0.000 0.571 223 R N 1.075 121.487 120.500 -0.146 0.000 3.238 223 R HA -0.270 4.077 4.340 0.012 0.000 0.235 223 R C -1.163 174.353 176.300 -1.306 0.000 0.921 223 R CA 1.387 57.086 56.100 -0.668 0.000 0.625 223 R CB -2.032 27.959 30.300 -0.516 0.000 1.028 223 R HN 0.104 nan 8.270 nan 0.000 0.478 224 K N 0.238 120.298 120.400 -0.567 0.000 2.433 224 K HA 0.692 5.019 4.320 0.012 0.000 0.252 224 K C -0.652 175.951 176.600 0.004 0.000 1.015 224 K CA -1.151 54.928 56.287 -0.347 0.000 0.860 224 K CB 1.684 34.082 32.500 -0.169 0.000 1.359 224 K HN 0.061 nan 8.250 nan 0.000 0.452 225 L N 0.803 122.041 121.223 0.025 0.000 2.436 225 L HA 0.366 4.713 4.340 0.012 0.000 0.268 225 L C -0.860 176.033 176.870 0.038 0.000 0.974 225 L CA -0.831 54.047 54.840 0.063 0.000 0.826 225 L CB 2.366 44.422 42.059 -0.005 0.000 1.291 225 L HN 0.562 nan 8.230 nan 0.000 0.406 226 T N 2.616 117.207 114.554 0.062 0.000 2.727 226 T HA 0.481 4.838 4.350 0.012 0.000 0.298 226 T C -0.151 174.546 174.700 -0.005 0.000 0.942 226 T CA -0.304 61.823 62.100 0.044 0.000 0.997 226 T CB 1.023 69.957 68.868 0.111 0.000 0.917 226 T HN 0.188 nan 8.240 nan 0.000 0.487 227 V N 5.009 124.900 119.914 -0.038 0.000 2.540 227 V HA 0.390 4.517 4.120 0.012 0.000 0.302 227 V C 0.043 176.084 176.094 -0.089 0.000 1.035 227 V CA -0.987 61.279 62.300 -0.057 0.000 0.873 227 V CB 1.951 33.739 31.823 -0.057 0.000 0.992 227 V HN 0.780 nan 8.190 nan 0.000 0.428 228 M N 6.431 125.988 119.600 -0.073 0.000 2.156 228 M HA 0.454 4.941 4.480 0.012 0.000 0.345 228 M C -0.406 175.834 176.300 -0.099 0.000 1.398 228 M CA 0.150 55.397 55.300 -0.087 0.000 1.148 228 M CB 0.274 32.837 32.600 -0.060 0.000 1.663 228 M HN 0.692 nan 8.290 nan 0.000 0.464 229 I N 0.110 120.590 120.570 -0.150 0.000 2.750 229 I HA 0.579 4.756 4.170 0.012 0.000 0.308 229 I C 0.013 176.022 176.117 -0.179 0.000 1.016 229 I CA -0.780 60.431 61.300 -0.149 0.000 1.098 229 I CB 2.086 39.976 38.000 -0.183 0.000 1.279 229 I HN 0.449 nan 8.210 nan 0.000 0.454 230 S N 4.648 120.248 115.700 -0.167 0.000 2.423 230 S HA 0.534 5.011 4.470 0.012 0.000 0.317 230 S C -0.387 174.024 174.600 -0.315 0.000 1.065 230 S CA -0.658 57.434 58.200 -0.180 0.000 1.111 230 S CB -0.195 62.934 63.200 -0.118 0.000 0.968 230 S HN 0.508 nan 8.310 nan 0.000 0.474 231 I N 5.764 126.120 120.570 -0.357 0.000 2.278 231 I HA 0.238 4.415 4.170 0.012 0.000 0.296 231 I C -0.204 175.843 176.117 -0.117 0.000 1.121 231 I CA -0.431 60.559 61.300 -0.517 0.000 1.267 231 I CB -0.449 37.300 38.000 -0.418 0.000 1.447 231 I HN 0.738 nan 8.210 nan 0.000 0.509 232 F N 5.488 125.337 119.950 -0.168 0.000 2.970 232 F HA -0.316 4.218 4.527 0.012 0.000 0.251 232 F C 1.553 177.325 175.800 -0.047 0.000 0.993 232 F CA 1.168 59.146 58.000 -0.037 0.000 0.869 232 F CB -1.432 37.574 39.000 0.009 0.000 0.762 232 F HN 0.823 nan 8.300 nan 0.000 0.817 233 G N -0.844 107.966 108.800 0.017 0.000 2.345 233 G HA2 -0.357 3.610 3.960 0.012 0.000 0.218 233 G HA3 -0.357 3.610 3.960 0.012 0.000 0.218 233 G C 0.358 175.246 174.900 -0.020 0.000 1.058 233 G CA -0.145 44.960 45.100 0.008 0.000 0.632 233 G HN 0.542 nan 8.290 nan 0.000 0.508 234 R N 1.259 121.745 120.500 -0.023 0.000 2.345 234 R HA 0.622 4.969 4.340 0.012 0.000 0.331 234 R C 0.469 176.721 176.300 -0.080 0.000 1.067 234 R CA -0.278 55.798 56.100 -0.040 0.000 0.962 234 R CB -0.118 30.165 30.300 -0.028 0.000 0.987 234 R HN 0.195 nan 8.270 nan 0.000 0.451 235 M N 3.581 123.140 119.600 -0.068 0.000 2.268 235 M HA 0.128 4.615 4.480 0.012 0.000 0.349 235 M C -0.678 175.566 176.300 -0.094 0.000 1.485 235 M CA 1.095 56.346 55.300 -0.083 0.000 1.094 235 M CB 0.925 33.490 32.600 -0.058 0.000 1.843 235 M HN 0.629 nan 8.290 nan 0.000 0.460 236 T N 6.797 121.270 114.554 -0.136 0.000 2.928 236 T HA 0.544 4.901 4.350 0.012 0.000 0.296 236 T C -2.679 171.916 174.700 -0.176 0.000 1.000 236 T CA -1.298 60.710 62.100 -0.153 0.000 0.989 236 T CB 1.588 70.330 68.868 -0.210 0.000 1.005 236 T HN 0.299 nan 8.240 nan 0.000 0.442 237 P HA 0.450 nan 4.420 nan 0.000 0.275 237 P C -1.046 176.157 177.300 -0.160 0.000 1.227 237 P CA -0.451 62.584 63.100 -0.109 0.000 0.781 237 P CB 0.698 32.364 31.700 -0.056 0.000 0.906 238 V N 3.141 122.955 119.914 -0.166 0.000 2.686 238 V HA 0.232 4.359 4.120 0.012 0.000 0.306 238 V C -0.391 175.665 176.094 -0.063 0.000 1.065 238 V CA -0.662 61.518 62.300 -0.200 0.000 0.894 238 V CB 2.087 33.641 31.823 -0.448 0.000 1.004 238 V HN 0.425 nan 8.190 nan 0.000 0.424 239 E N 5.073 125.279 120.200 0.009 0.000 2.089 239 E HA 0.665 5.022 4.350 0.012 0.000 0.284 239 E C -0.976 175.655 176.600 0.051 0.000 1.023 239 E CA 0.026 56.443 56.400 0.029 0.000 0.819 239 E CB 1.118 30.837 29.700 0.031 0.000 1.076 239 E HN 0.471 nan 8.360 nan 0.000 0.396 240 L N 1.884 123.120 121.223 0.021 0.000 2.371 240 L HA 0.488 4.835 4.340 0.012 0.000 0.262 240 L C -0.083 176.764 176.870 -0.038 0.000 1.006 240 L CA -1.146 53.706 54.840 0.021 0.000 0.818 240 L CB 2.061 44.141 42.059 0.036 0.000 1.354 240 L HN 0.443 nan 8.230 nan 0.000 0.415 241 D N -0.059 120.315 120.400 -0.043 0.000 2.387 241 D HA 0.213 4.860 4.640 0.012 0.000 0.251 241 D C 0.596 176.895 176.300 -0.002 0.000 1.141 241 D CA -0.250 53.679 54.000 -0.117 0.000 0.987 241 D CB 1.415 42.162 40.800 -0.089 0.000 1.116 241 D HN 0.212 nan 8.370 nan 0.000 0.491 242 F N 0.301 120.183 119.950 -0.114 0.000 2.325 242 F HA -0.052 4.482 4.527 0.011 0.000 0.299 242 F C 2.025 177.861 175.800 0.061 0.000 1.090 242 F CA 0.417 58.364 58.000 -0.088 0.000 1.392 242 F CB -0.494 38.623 39.000 0.195 0.000 1.053 242 F HN 0.276 nan 8.300 nan 0.000 0.521 243 D N -0.290 120.230 120.400 0.200 0.000 2.312 243 D HA -0.119 4.528 4.640 0.012 0.000 0.211 243 D C 1.678 178.039 176.300 0.101 0.000 0.964 243 D CA 0.794 54.875 54.000 0.134 0.000 0.877 243 D CB -0.114 40.729 40.800 0.071 0.000 0.924 243 D HN 0.449 nan 8.370 nan 0.000 0.515 244 Q N 0.269 120.119 119.800 0.084 0.000 2.319 244 Q HA 0.096 4.443 4.340 0.012 0.000 0.209 244 Q C 0.642 176.692 176.000 0.083 0.000 0.884 244 Q CA 0.012 55.858 55.803 0.072 0.000 0.938 244 Q CB 1.579 30.354 28.738 0.062 0.000 1.098 244 Q HN 0.144 nan 8.270 nan 0.000 0.517 245 V N -1.546 118.424 119.914 0.094 0.000 3.102 245 V HA 0.643 4.770 4.120 0.012 0.000 0.312 245 V C -1.614 174.622 176.094 0.237 0.000 1.135 245 V CA -1.124 61.237 62.300 0.103 0.000 1.022 245 V CB 2.235 34.046 31.823 -0.021 0.000 1.056 245 V HN 0.231 nan 8.190 nan 0.000 0.436 246 E N 0.955 121.301 120.200 0.243 0.000 2.292 246 E HA 0.550 4.907 4.350 0.012 0.000 0.272 246 E C -1.398 175.347 176.600 0.242 0.000 0.881 246 E CA -1.035 55.515 56.400 0.251 0.000 0.754 246 E CB 2.342 32.118 29.700 0.126 0.000 1.201 246 E HN 0.655 nan 8.360 nan 0.000 0.425 247 K N 2.376 122.876 120.400 0.167 0.000 2.355 247 K HA 0.336 4.663 4.320 0.012 0.000 0.270 247 K C 0.230 176.852 176.600 0.036 0.000 1.003 247 K CA -0.048 56.286 56.287 0.078 0.000 0.957 247 K CB 0.426 32.858 32.500 -0.114 0.000 0.939 247 K HN 0.555 nan 8.250 nan 0.000 0.482 248 I N 0.000 120.591 120.570 0.034 0.000 2.984 248 I HA 0.000 4.177 4.170 0.012 0.000 0.288 248 I CA 0.000 61.310 61.300 0.017 0.000 1.566 248 I CB 0.000 38.016 38.000 0.026 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494