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 3i9f_1_B DATA FIRST_RESID 16 DATA SEQUENCE SLERPEEYLP NIFEGKKGVI VDYGCGNGFY CKYLLEFATK LYCIDINVIA DATA SEQUENCE LKEVKEKFDS VITLSDPKEI PDNSVDFILF ANSFHDMDDK QHVISEVKRI DATA SEQUENCE LKDDGRVIII DWRKENTGIG PPLSIRMDEK DYMGWFSNFV VEKRFNPTPY DATA SEQUENCE HFGLVLKRKT SEGHHHHHH 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.625 174.600 0.042 0.000 1.055 16 S CA 0.000 58.237 58.200 0.062 0.000 1.107 16 S CB 0.000 63.295 63.200 0.159 0.000 0.593 17 L N 2.080 123.307 121.223 0.007 0.000 2.027 17 L HA 0.176 4.510 4.340 -0.009 0.000 0.206 17 L C 0.921 177.779 176.870 -0.020 0.000 1.074 17 L CA 1.909 56.766 54.840 0.027 0.000 0.745 17 L CB -0.051 42.049 42.059 0.068 0.000 0.898 17 L HN 0.768 nan 8.230 nan 0.000 0.433 18 E N 0.564 120.702 120.200 -0.103 0.000 2.259 18 E HA 0.411 4.756 4.350 -0.009 0.000 0.281 18 E C -0.101 176.552 176.600 0.088 0.000 1.037 18 E CA 0.009 56.383 56.400 -0.043 0.000 0.854 18 E CB 0.431 30.056 29.700 -0.125 0.000 1.051 18 E HN 0.285 nan 8.360 nan 0.000 0.409 19 R N 3.987 124.556 120.500 0.114 0.000 2.664 19 R HA 0.259 4.594 4.340 -0.009 0.000 0.281 19 R C -2.419 173.739 176.300 -0.238 0.000 1.383 19 R CA -1.604 54.493 56.100 -0.005 0.000 1.563 19 R CB -0.372 29.949 30.300 0.035 0.000 1.131 19 R HN 0.368 nan 8.270 nan 0.000 0.599 20 P HA -0.052 nan 4.420 nan 0.000 0.223 20 P C 1.597 178.342 177.300 -0.925 0.000 1.151 20 P CA 1.522 63.924 63.100 -1.162 0.000 0.787 20 P CB 0.466 31.519 31.700 -1.079 0.000 0.788 21 E N 1.006 120.895 120.200 -0.520 0.000 2.273 21 E HA -0.266 4.079 4.350 -0.009 0.000 0.198 21 E C 1.685 178.170 176.600 -0.191 0.000 1.002 21 E CA 1.471 57.767 56.400 -0.174 0.000 0.828 21 E CB -1.450 28.247 29.700 -0.004 0.000 0.747 21 E HN 0.526 nan 8.360 nan 0.000 0.491 22 E N -1.880 118.154 120.200 -0.277 0.000 2.385 22 E HA 0.050 4.395 4.350 -0.009 0.000 0.194 22 E C 1.457 178.038 176.600 -0.032 0.000 1.013 22 E CA 1.006 57.352 56.400 -0.090 0.000 0.866 22 E CB 0.109 29.842 29.700 0.055 0.000 0.832 22 E HN 0.964 nan 8.360 nan 0.000 0.500 23 Y N -3.325 116.941 120.300 -0.055 0.000 2.460 23 Y HA 0.301 4.847 4.550 -0.006 0.000 0.276 23 Y C 1.706 177.433 175.900 -0.289 0.000 1.119 23 Y CA -0.418 57.578 58.100 -0.172 0.000 1.181 23 Y CB -0.212 38.180 38.460 -0.113 0.000 1.304 23 Y HN -0.195 nan 8.280 nan 0.000 0.536 24 L N 1.309 122.314 121.223 -0.364 0.000 2.012 24 L HA -0.066 4.269 4.340 -0.009 0.000 0.210 24 L C -0.577 176.141 176.870 -0.254 0.000 1.073 24 L CA 1.716 56.433 54.840 -0.205 0.000 0.748 24 L CB -1.567 40.522 42.059 0.050 0.000 0.891 24 L HN 0.183 nan 8.230 nan 0.000 0.431 25 P HA -0.187 nan 4.420 nan 0.000 0.215 25 P C 1.245 178.446 177.300 -0.165 0.000 1.153 25 P CA 1.420 64.515 63.100 -0.009 0.000 0.853 25 P CB -0.195 31.596 31.700 0.151 0.000 0.788 26 N N -0.244 118.353 118.700 -0.171 0.000 2.192 26 N HA -0.169 4.565 4.740 -0.009 0.000 0.188 26 N C 1.563 176.894 175.510 -0.298 0.000 1.013 26 N CA 1.140 54.077 53.050 -0.188 0.000 0.863 26 N CB -0.294 38.093 38.487 -0.167 0.000 0.990 26 N HN 0.130 nan 8.380 nan 0.000 0.430 27 I N -0.606 119.666 120.570 -0.497 0.000 2.277 27 I HA -0.164 4.001 4.170 -0.009 0.000 0.243 27 I C 1.344 176.998 176.117 -0.771 0.000 1.094 27 I CA 0.963 61.845 61.300 -0.697 0.000 1.393 27 I CB -0.200 37.176 38.000 -1.041 0.000 1.078 27 I HN 0.016 nan 8.210 nan 0.000 0.417 28 F N 0.594 120.105 119.950 -0.731 0.000 2.754 28 F HA 0.032 4.554 4.527 -0.009 0.000 0.297 28 F C 2.680 178.212 175.800 -0.447 0.000 1.122 28 F CA 0.539 58.000 58.000 -0.897 0.000 1.400 28 F CB -0.618 37.371 39.000 -1.684 0.000 1.117 28 F HN 0.040 nan 8.300 nan 0.000 0.587 29 E N 1.150 121.274 120.200 -0.126 0.000 2.035 29 E HA -0.223 4.122 4.350 -0.009 0.000 0.204 29 E C 2.468 179.120 176.600 0.087 0.000 1.025 29 E CA 1.579 58.011 56.400 0.053 0.000 0.835 29 E CB -1.762 27.955 29.700 0.029 0.000 0.764 29 E HN 0.390 nan 8.360 nan 0.000 0.457 30 G N -0.064 108.770 108.800 0.058 0.000 2.507 30 G HA2 0.037 3.992 3.960 -0.009 0.000 0.221 30 G HA3 0.037 3.992 3.960 -0.009 0.000 0.221 30 G C 1.305 176.277 174.900 0.120 0.000 1.119 30 G CA 2.006 47.153 45.100 0.079 0.000 0.751 30 G HN 1.149 nan 8.290 nan 0.000 0.574 31 K N -0.106 120.397 120.400 0.171 0.000 2.679 31 K HA 0.733 5.048 4.320 -0.009 0.000 0.188 31 K C 0.067 176.850 176.600 0.304 0.000 1.055 31 K CA 0.230 56.672 56.287 0.257 0.000 1.006 31 K CB -0.095 32.638 32.500 0.389 0.000 1.317 31 K HN 0.735 nan 8.250 nan 0.000 0.584 32 K N 0.032 120.563 120.400 0.218 0.000 2.355 32 K HA 0.765 5.080 4.320 -0.009 0.000 0.270 32 K C 0.857 177.575 176.600 0.196 0.000 1.003 32 K CA 0.324 56.727 56.287 0.193 0.000 0.957 32 K CB 0.793 33.374 32.500 0.134 0.000 0.939 32 K HN 1.747 nan 8.250 nan 0.000 0.482 33 G N -1.099 107.808 108.800 0.178 0.000 2.427 33 G HA2 0.417 4.372 3.960 -0.009 0.000 0.306 33 G HA3 0.417 4.372 3.960 -0.009 0.000 0.306 33 G C -1.401 173.587 174.900 0.148 0.000 1.280 33 G CA -0.067 45.141 45.100 0.181 0.000 0.837 33 G HN 0.885 nan 8.290 nan 0.000 0.482 34 V N 1.172 121.177 119.914 0.153 0.000 2.427 34 V HA 0.432 4.547 4.120 -0.009 0.000 0.268 34 V C 0.190 176.414 176.094 0.217 0.000 1.046 34 V CA 0.183 62.572 62.300 0.148 0.000 0.970 34 V CB 0.280 32.200 31.823 0.161 0.000 1.001 34 V HN 0.453 nan 8.190 nan 0.000 0.476 35 I N 5.013 125.694 120.570 0.184 0.000 2.603 35 I HA 0.566 4.731 4.170 -0.009 0.000 0.300 35 I C -0.644 175.602 176.117 0.215 0.000 1.017 35 I CA -0.913 60.514 61.300 0.211 0.000 1.098 35 I CB 2.362 40.409 38.000 0.079 0.000 1.279 35 I HN 0.228 nan 8.210 nan 0.000 0.437 36 V N 3.225 123.254 119.914 0.191 0.000 2.444 36 V HA 0.235 4.350 4.120 -0.009 0.000 0.294 36 V C -0.810 175.322 176.094 0.062 0.000 1.022 36 V CA -0.524 61.858 62.300 0.135 0.000 0.850 36 V CB 1.880 33.734 31.823 0.051 0.000 0.992 36 V HN 0.630 nan 8.190 nan 0.000 0.426 37 D N 3.586 124.013 120.400 0.045 0.000 2.411 37 D HA 0.163 4.798 4.640 -0.009 0.000 0.225 37 D C -0.980 175.325 176.300 0.008 0.000 1.156 37 D CA -0.160 53.855 54.000 0.024 0.000 0.874 37 D CB 0.421 41.256 40.800 0.059 0.000 1.034 37 D HN 0.386 nan 8.370 nan 0.000 0.502 38 Y N 2.813 122.983 120.300 -0.217 0.000 2.454 38 Y HA 0.433 4.979 4.550 -0.006 0.000 0.345 38 Y C 0.842 176.687 175.900 -0.091 0.000 0.970 38 Y CA -0.543 57.404 58.100 -0.254 0.000 1.204 38 Y CB 0.735 38.773 38.460 -0.703 0.000 1.122 38 Y HN 0.600 nan 8.280 nan 0.000 0.514 39 G N 3.612 112.603 108.800 0.317 0.000 2.756 39 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.272 39 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.272 39 G C 0.684 175.697 174.900 0.187 0.000 1.128 39 G CA -0.052 45.202 45.100 0.255 0.000 1.145 39 G HN 1.097 nan 8.290 nan 0.000 0.545 40 C N -0.258 119.138 119.300 0.161 0.000 2.533 40 C HA 0.564 5.019 4.460 -0.009 0.000 0.272 40 C C 2.818 177.926 174.990 0.196 0.000 1.371 40 C CA 0.857 59.977 59.018 0.170 0.000 1.758 40 C CB -0.981 26.843 27.740 0.140 0.000 1.972 40 C HN 2.442 nan 8.230 nan 0.000 0.522 41 G N 2.260 111.161 108.800 0.168 0.000 2.702 41 G HA2 -0.554 3.400 3.960 -0.009 0.000 0.342 41 G HA3 -0.554 3.400 3.960 -0.009 0.000 0.342 41 G C 1.034 176.040 174.900 0.176 0.000 1.258 41 G CA 1.418 46.615 45.100 0.161 0.000 0.990 41 G HN 0.566 nan 8.290 nan 0.000 0.548 42 N N 2.061 120.879 118.700 0.197 0.000 2.089 42 N HA -0.057 4.677 4.740 -0.009 0.000 0.198 42 N C 2.062 177.723 175.510 0.251 0.000 1.017 42 N CA 3.557 56.737 53.050 0.217 0.000 0.880 42 N CB -0.917 37.715 38.487 0.242 0.000 1.042 42 N HN 2.222 nan 8.380 nan 0.000 0.446 43 G N -2.264 106.710 108.800 0.290 0.000 2.132 43 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.234 43 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.234 43 G C 0.674 175.773 174.900 0.332 0.000 0.989 43 G CA 0.375 45.651 45.100 0.294 0.000 0.676 43 G HN 0.435 nan 8.290 nan 0.000 0.522 44 F N 0.494 120.573 119.950 0.214 0.000 2.095 44 F HA 0.012 4.534 4.527 -0.007 0.000 0.298 44 F C 2.252 178.139 175.800 0.145 0.000 1.104 44 F CA 2.210 60.301 58.000 0.151 0.000 1.232 44 F CB -0.139 38.906 39.000 0.075 0.000 0.987 44 F HN 0.249 nan 8.300 nan 0.000 0.475 45 Y N -1.213 119.198 120.300 0.184 0.000 2.561 45 Y HA -0.069 4.476 4.550 -0.009 0.000 0.291 45 Y C 2.562 178.474 175.900 0.018 0.000 1.141 45 Y CA 0.692 58.856 58.100 0.107 0.000 1.303 45 Y CB -0.785 37.782 38.460 0.180 0.000 1.015 45 Y HN 0.143 nan 8.280 nan 0.000 0.547 46 C N 0.863 120.178 119.300 0.025 0.000 2.413 46 C HA -0.243 4.211 4.460 -0.009 0.000 0.276 46 C C 2.778 177.440 174.990 -0.547 0.000 1.236 46 C CA 1.863 60.703 59.018 -0.296 0.000 1.735 46 C CB -0.955 26.499 27.740 -0.477 0.000 2.031 46 C HN 0.620 nan 8.230 nan 0.000 0.474 47 K N -0.291 119.788 120.400 -0.534 0.000 2.148 47 K HA -0.171 4.143 4.320 -0.009 0.000 0.204 47 K C 1.657 177.958 176.600 -0.500 0.000 1.050 47 K CA 1.892 57.860 56.287 -0.532 0.000 0.942 47 K CB -0.641 31.637 32.500 -0.370 0.000 0.724 47 K HN 0.531 nan 8.250 nan 0.000 0.446 48 Y N 1.626 121.780 120.300 -0.243 0.000 2.263 48 Y HA -0.004 4.541 4.550 -0.008 0.000 0.292 48 Y C 2.218 178.070 175.900 -0.079 0.000 1.130 48 Y CA 0.800 58.810 58.100 -0.150 0.000 1.179 48 Y CB -0.210 38.178 38.460 -0.120 0.000 0.998 48 Y HN -0.095 nan 8.280 nan 0.000 0.532 49 L N -0.729 120.515 121.223 0.035 0.000 2.217 49 L HA -0.159 4.176 4.340 -0.009 0.000 0.211 49 L C 2.142 178.900 176.870 -0.187 0.000 1.107 49 L CA 0.654 55.453 54.840 -0.069 0.000 0.783 49 L CB -0.510 41.502 42.059 -0.079 0.000 0.919 49 L HN 0.291 nan 8.230 nan 0.000 0.442 50 L N 0.440 121.504 121.223 -0.265 0.000 2.079 50 L HA -0.229 4.106 4.340 -0.009 0.000 0.210 50 L C 2.597 179.293 176.870 -0.290 0.000 1.081 50 L CA 1.646 56.315 54.840 -0.284 0.000 0.752 50 L CB -0.535 41.323 42.059 -0.335 0.000 0.896 50 L HN 0.477 nan 8.230 nan 0.000 0.433 51 E N -0.492 119.472 120.200 -0.392 0.000 2.515 51 E HA -0.192 4.153 4.350 -0.009 0.000 0.201 51 E C 1.048 177.206 176.600 -0.738 0.000 1.071 51 E CA 0.915 56.978 56.400 -0.562 0.000 0.880 51 E CB 0.076 29.383 29.700 -0.654 0.000 0.828 51 E HN 0.468 nan 8.360 nan 0.000 0.540 52 F N 0.303 120.087 119.950 -0.277 0.000 2.817 52 F HA 0.399 4.921 4.527 -0.008 0.000 0.333 52 F C 0.563 176.195 175.800 -0.281 0.000 1.085 52 F CA -0.275 57.530 58.000 -0.326 0.000 1.170 52 F CB 0.938 39.549 39.000 -0.648 0.000 1.066 52 F HN 0.029 nan 8.300 nan 0.000 0.564 53 A N 0.540 123.302 122.820 -0.097 0.000 2.260 53 A HA 0.497 4.811 4.320 -0.009 0.000 0.314 53 A C 1.258 178.803 177.584 -0.065 0.000 1.257 53 A CA 0.226 52.214 52.037 -0.082 0.000 0.871 53 A CB 0.235 19.162 19.000 -0.122 0.000 1.166 53 A HN 0.300 nan 8.150 nan 0.000 0.522 54 T N 0.506 115.045 114.554 -0.024 0.000 2.777 54 T HA 0.016 4.361 4.350 -0.009 0.000 0.266 54 T C 0.714 175.375 174.700 -0.064 0.000 1.040 54 T CA 1.310 63.393 62.100 -0.029 0.000 1.141 54 T CB -0.230 68.641 68.868 0.005 0.000 0.868 54 T HN 0.568 nan 8.240 nan 0.000 0.444 55 K N 0.304 120.657 120.400 -0.079 0.000 2.422 55 K HA 0.637 4.952 4.320 -0.009 0.000 0.251 55 K C -2.016 174.463 176.600 -0.201 0.000 0.933 55 K CA -1.000 55.177 56.287 -0.184 0.000 0.798 55 K CB 2.366 34.708 32.500 -0.264 0.000 1.238 55 K HN 0.075 nan 8.250 nan 0.000 0.428 56 L N 3.235 124.295 121.223 -0.272 0.000 2.343 56 L HA 0.437 4.772 4.340 -0.009 0.000 0.278 56 L C -1.813 174.908 176.870 -0.248 0.000 0.996 56 L CA -0.443 54.281 54.840 -0.192 0.000 0.831 56 L CB 0.733 42.697 42.059 -0.157 0.000 1.232 56 L HN 0.476 nan 8.230 nan 0.000 0.413 57 Y N 3.512 123.792 120.300 -0.032 0.000 2.330 57 Y HA 0.518 5.062 4.550 -0.009 0.000 0.336 57 Y C 0.114 175.985 175.900 -0.047 0.000 1.036 57 Y CA -0.273 57.803 58.100 -0.039 0.000 1.125 57 Y CB 1.613 40.042 38.460 -0.052 0.000 1.194 57 Y HN 0.500 nan 8.280 nan 0.000 0.469 58 C N 5.616 124.988 119.300 0.120 0.000 2.281 58 C HA 0.587 5.042 4.460 -0.009 0.000 0.323 58 C C -0.020 174.994 174.990 0.040 0.000 1.270 58 C CA -1.101 57.959 59.018 0.069 0.000 1.559 58 C CB -0.961 26.823 27.740 0.073 0.000 2.239 58 C HN 0.617 nan 8.230 nan 0.000 0.488 59 I N 3.725 124.283 120.570 -0.020 0.000 2.354 59 I HA 0.484 4.649 4.170 -0.009 0.000 0.292 59 I C -0.477 175.662 176.117 0.038 0.000 0.989 59 I CA 0.367 61.628 61.300 -0.065 0.000 1.188 59 I CB 1.285 39.086 38.000 -0.332 0.000 1.342 59 I HN 0.578 nan 8.210 nan 0.000 0.457 60 D N 4.917 125.352 120.400 0.059 0.000 2.886 60 D HA 0.196 4.830 4.640 -0.009 0.000 0.216 60 D C 0.259 176.607 176.300 0.080 0.000 1.256 60 D CA -0.508 53.549 54.000 0.095 0.000 0.844 60 D CB 2.712 43.573 40.800 0.102 0.000 1.669 60 D HN 0.540 nan 8.370 nan 0.000 0.513 61 I N 2.686 123.309 120.570 0.088 0.000 2.361 61 I HA -0.144 4.021 4.170 -0.009 0.000 0.251 61 I C 0.706 176.856 176.117 0.055 0.000 1.133 61 I CA 0.706 62.047 61.300 0.067 0.000 1.413 61 I CB 0.083 38.120 38.000 0.063 0.000 1.073 61 I HN 0.222 nan 8.210 nan 0.000 0.424 62 N N 0.843 119.580 118.700 0.061 0.000 2.406 62 N HA -0.031 4.704 4.740 -0.009 0.000 0.265 62 N C 0.863 176.406 175.510 0.054 0.000 1.203 62 N CA 0.273 53.356 53.050 0.055 0.000 0.945 62 N CB 1.114 39.638 38.487 0.063 0.000 1.165 62 N HN 0.078 nan 8.380 nan 0.000 0.485 63 V N 5.166 125.107 119.914 0.045 0.000 2.407 63 V HA -0.216 3.899 4.120 -0.009 0.000 0.248 63 V C 2.123 178.243 176.094 0.043 0.000 1.055 63 V CA 1.427 63.751 62.300 0.041 0.000 1.049 63 V CB -0.377 31.466 31.823 0.033 0.000 0.662 63 V HN 0.694 nan 8.190 nan 0.000 0.455 64 I N 0.121 120.717 120.570 0.043 0.000 2.353 64 I HA -0.155 4.010 4.170 -0.009 0.000 0.248 64 I C 2.647 178.796 176.117 0.054 0.000 1.119 64 I CA 1.147 62.473 61.300 0.043 0.000 1.417 64 I CB -0.581 37.442 38.000 0.038 0.000 1.078 64 I HN 0.278 nan 8.210 nan 0.000 0.421 65 A N 1.229 124.087 122.820 0.064 0.000 1.908 65 A HA -0.191 4.124 4.320 -0.009 0.000 0.218 65 A C 2.304 179.940 177.584 0.086 0.000 1.181 65 A CA 1.512 53.598 52.037 0.082 0.000 0.627 65 A CB -0.843 18.213 19.000 0.094 0.000 0.818 65 A HN 0.392 nan 8.150 nan 0.000 0.445 66 L N -1.466 119.803 121.223 0.076 0.000 2.093 66 L HA -0.180 4.154 4.340 -0.009 0.000 0.208 66 L C 2.601 179.512 176.870 0.068 0.000 1.085 66 L CA 1.712 56.598 54.840 0.076 0.000 0.755 66 L CB -0.409 41.689 42.059 0.065 0.000 0.904 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 K N 0.095 120.527 120.400 0.054 0.000 2.032 67 K HA -0.184 4.131 4.320 -0.009 0.000 0.209 67 K C 2.102 178.725 176.600 0.038 0.000 1.048 67 K CA 1.238 57.550 56.287 0.041 0.000 0.927 67 K CB 0.029 32.548 32.500 0.032 0.000 0.712 67 K HN 0.119 nan 8.250 nan 0.000 0.441 68 E N 0.039 120.266 120.200 0.045 0.000 2.110 68 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 68 E C 2.070 178.700 176.600 0.050 0.000 0.988 68 E CA 0.972 57.394 56.400 0.038 0.000 0.804 68 E CB -0.331 29.400 29.700 0.052 0.000 0.745 68 E HN 0.106 nan 8.360 nan 0.000 0.458 69 V N 1.412 121.387 119.914 0.102 0.000 2.358 69 V HA -0.239 3.875 4.120 -0.009 0.000 0.246 69 V C 2.269 178.446 176.094 0.137 0.000 1.047 69 V CA 1.725 64.130 62.300 0.175 0.000 1.035 69 V CB -0.356 31.583 31.823 0.193 0.000 0.658 69 V HN 0.214 nan 8.190 nan 0.000 0.452 70 K N -0.236 120.214 120.400 0.084 0.000 2.147 70 K HA -0.209 4.106 4.320 -0.009 0.000 0.205 70 K C 2.093 178.701 176.600 0.013 0.000 1.049 70 K CA 1.645 57.965 56.287 0.056 0.000 0.936 70 K CB -0.151 32.373 32.500 0.040 0.000 0.722 70 K HN 0.552 nan 8.250 nan 0.000 0.446 71 E N 0.220 120.411 120.200 -0.014 0.000 2.208 71 E HA -0.106 4.239 4.350 -0.009 0.000 0.193 71 E C 1.436 177.962 176.600 -0.122 0.000 0.988 71 E CA 0.876 57.245 56.400 -0.052 0.000 0.828 71 E CB 0.266 29.940 29.700 -0.043 0.000 0.763 71 E HN 0.187 nan 8.360 nan 0.000 0.478 72 K N -0.596 119.678 120.400 -0.209 0.000 2.367 72 K HA 0.128 4.443 4.320 -0.009 0.000 0.195 72 K C -0.452 175.736 176.600 -0.687 0.000 1.060 72 K CA 0.143 56.122 56.287 -0.513 0.000 1.022 72 K CB 0.841 32.869 32.500 -0.787 0.000 0.894 72 K HN -0.044 nan 8.250 nan 0.000 0.540 73 F N 0.449 120.382 119.950 -0.028 0.000 3.094 73 F HA 0.125 4.647 4.527 -0.009 0.000 0.385 73 F C 0.438 176.216 175.800 -0.036 0.000 1.231 73 F CA -1.372 56.605 58.000 -0.039 0.000 1.207 73 F CB 1.114 40.091 39.000 -0.039 0.000 1.703 73 F HN -0.137 nan 8.300 nan 0.000 0.610 74 D N 0.567 121.033 120.400 0.109 0.000 2.224 74 D HA -0.134 4.501 4.640 -0.009 0.000 0.205 74 D C 2.046 178.367 176.300 0.034 0.000 0.965 74 D CA 1.658 55.689 54.000 0.051 0.000 0.852 74 D CB 0.546 41.356 40.800 0.017 0.000 0.947 74 D HN 0.319 nan 8.370 nan 0.000 0.494 75 S N -0.677 115.041 115.700 0.031 0.000 2.474 75 S HA -0.020 4.445 4.470 -0.009 0.000 0.235 75 S C 0.944 175.519 174.600 -0.042 0.000 0.997 75 S CA -0.131 58.060 58.200 -0.015 0.000 0.949 75 S CB -0.378 62.803 63.200 -0.032 0.000 0.766 75 S HN 0.020 nan 8.310 nan 0.000 0.517 76 V N 2.724 122.632 119.914 -0.009 0.000 2.655 76 V HA 0.178 4.293 4.120 -0.009 0.000 0.300 76 V C 0.266 176.342 176.094 -0.031 0.000 1.044 76 V CA -0.016 62.263 62.300 -0.035 0.000 1.095 76 V CB 0.429 32.264 31.823 0.019 0.000 0.952 76 V HN 0.449 nan 8.190 nan 0.000 0.485 77 I N 5.038 125.561 120.570 -0.078 0.000 2.291 77 I HA 0.222 4.386 4.170 -0.009 0.000 0.290 77 I C 0.638 176.806 176.117 0.084 0.000 1.050 77 I CA -0.165 61.127 61.300 -0.014 0.000 1.245 77 I CB 1.098 39.050 38.000 -0.081 0.000 1.405 77 I HN 0.707 nan 8.210 nan 0.000 0.478 78 T N 5.688 120.287 114.554 0.076 0.000 2.817 78 T HA 0.703 5.048 4.350 -0.009 0.000 0.293 78 T C -0.424 174.322 174.700 0.076 0.000 0.964 78 T CA -0.620 61.526 62.100 0.078 0.000 1.085 78 T CB 1.100 70.008 68.868 0.066 0.000 0.921 78 T HN 0.339 nan 8.240 nan 0.000 0.502 79 L N 2.842 124.100 121.223 0.059 0.000 2.401 79 L HA 0.421 4.756 4.340 -0.009 0.000 0.266 79 L C 1.383 178.264 176.870 0.017 0.000 0.991 79 L CA -1.095 53.764 54.840 0.033 0.000 0.818 79 L CB 2.473 44.534 42.059 0.004 0.000 1.321 79 L HN 0.870 nan 8.230 nan 0.000 0.413 80 S N -0.545 115.169 115.700 0.024 0.000 2.515 80 S HA 0.003 4.467 4.470 -0.009 0.000 0.231 80 S C 0.098 174.717 174.600 0.033 0.000 0.987 80 S CA 0.675 58.894 58.200 0.032 0.000 0.936 80 S CB -0.187 63.034 63.200 0.035 0.000 0.766 80 S HN 0.823 nan 8.310 nan 0.000 0.528 81 D N -0.527 119.875 120.400 0.004 0.000 2.728 81 D HA 0.266 4.900 4.640 -0.009 0.000 0.249 81 D C -2.830 173.433 176.300 -0.061 0.000 1.225 81 D CA -1.065 52.947 54.000 0.020 0.000 0.748 81 D CB 1.170 42.017 40.800 0.078 0.000 1.326 81 D HN -0.159 nan 8.370 nan 0.000 0.426 82 P HA 0.050 nan 4.420 nan 0.000 0.253 82 P C 0.897 178.146 177.300 -0.084 0.000 1.260 82 P CA 0.115 63.113 63.100 -0.169 0.000 0.800 82 P CB 0.285 31.861 31.700 -0.206 0.000 1.162 83 K N 1.436 121.835 120.400 -0.002 0.000 2.059 83 K HA -0.180 4.135 4.320 -0.009 0.000 0.212 83 K C 1.439 178.032 176.600 -0.011 0.000 1.050 83 K CA 1.479 57.779 56.287 0.022 0.000 0.927 83 K CB -0.072 32.462 32.500 0.057 0.000 0.714 83 K HN -0.025 nan 8.250 nan 0.000 0.447 84 E N 0.449 120.632 120.200 -0.028 0.000 2.502 84 E HA 0.042 4.387 4.350 -0.009 0.000 0.194 84 E C 0.303 176.874 176.600 -0.049 0.000 1.062 84 E CA 0.210 56.601 56.400 -0.016 0.000 0.867 84 E CB 0.068 29.775 29.700 0.012 0.000 0.888 84 E HN 0.419 nan 8.360 nan 0.000 0.510 85 I N 3.948 124.427 120.570 -0.151 0.000 2.471 85 I HA 0.059 4.223 4.170 -0.009 0.000 0.286 85 I C -1.963 174.097 176.117 -0.094 0.000 1.079 85 I CA -1.766 59.384 61.300 -0.251 0.000 1.398 85 I CB 0.452 38.149 38.000 -0.505 0.000 1.403 85 I HN -0.253 nan 8.210 nan 0.000 0.530 86 P HA 0.068 nan 4.420 nan 0.000 0.272 86 P C -0.897 176.423 177.300 0.033 0.000 1.230 86 P CA -0.347 62.765 63.100 0.020 0.000 0.788 86 P CB 0.430 32.159 31.700 0.049 0.000 0.949 87 D N 1.324 121.751 120.400 0.047 0.000 2.472 87 D HA -0.073 4.562 4.640 -0.009 0.000 0.237 87 D C 1.168 177.517 176.300 0.081 0.000 1.141 87 D CA 0.654 54.693 54.000 0.065 0.000 0.875 87 D CB -0.351 40.482 40.800 0.056 0.000 1.192 87 D HN 0.545 nan 8.370 nan 0.000 0.450 88 N N 0.794 119.572 118.700 0.131 0.000 2.725 88 N HA -0.296 4.439 4.740 -0.009 0.000 0.251 88 N C -0.149 175.427 175.510 0.110 0.000 1.031 88 N CA 0.670 53.824 53.050 0.174 0.000 0.720 88 N CB -0.633 37.940 38.487 0.144 0.000 0.930 88 N HN 0.349 nan 8.380 nan 0.000 0.543 89 S N -1.608 114.156 115.700 0.106 0.000 2.666 89 S HA 0.304 4.769 4.470 -0.009 0.000 0.239 89 S C 0.023 174.688 174.600 0.107 0.000 1.031 89 S CA -0.096 58.159 58.200 0.092 0.000 1.015 89 S CB 0.881 64.138 63.200 0.095 0.000 0.981 89 S HN 0.103 nan 8.310 nan 0.000 0.547 90 V N 2.207 122.185 119.914 0.106 0.000 2.604 90 V HA 0.458 4.573 4.120 -0.009 0.000 0.305 90 V C -0.122 176.008 176.094 0.060 0.000 1.043 90 V CA -0.658 61.711 62.300 0.114 0.000 0.888 90 V CB 2.043 33.938 31.823 0.119 0.000 0.995 90 V HN 0.263 nan 8.190 nan 0.000 0.429 91 D N 2.415 122.842 120.400 0.045 0.000 2.269 91 D HA 0.143 4.778 4.640 -0.009 0.000 0.220 91 D C -0.156 175.886 176.300 -0.430 0.000 0.962 91 D CA 1.450 55.352 54.000 -0.164 0.000 0.884 91 D CB 0.491 41.255 40.800 -0.061 0.000 1.023 91 D HN 0.400 nan 8.370 nan 0.000 0.484 92 F N 0.301 120.345 119.950 0.157 0.000 2.551 92 F HA 0.488 5.009 4.527 -0.010 0.000 0.316 92 F C -0.120 175.763 175.800 0.139 0.000 1.089 92 F CA -0.833 57.269 58.000 0.170 0.000 0.915 92 F CB 2.195 41.391 39.000 0.328 0.000 1.186 92 F HN -0.331 nan 8.300 nan 0.000 0.456 93 I N 4.170 124.902 120.570 0.271 0.000 2.447 93 I HA 0.327 4.492 4.170 -0.009 0.000 0.287 93 I C -1.325 174.833 176.117 0.068 0.000 1.023 93 I CA -0.848 60.535 61.300 0.138 0.000 1.083 93 I CB 1.903 39.979 38.000 0.127 0.000 1.245 93 I HN 0.348 nan 8.210 nan 0.000 0.434 94 L N 7.187 128.405 121.223 -0.007 0.000 2.295 94 L HA 0.551 4.886 4.340 -0.009 0.000 0.285 94 L C -1.462 175.274 176.870 -0.223 0.000 1.035 94 L CA 0.244 55.053 54.840 -0.051 0.000 0.806 94 L CB 0.816 42.862 42.059 -0.022 0.000 1.214 94 L HN 0.289 nan 8.230 nan 0.000 0.426 95 F N 5.033 124.967 119.950 -0.025 0.000 2.359 95 F HA 0.604 5.127 4.527 -0.006 0.000 0.369 95 F C 0.342 176.096 175.800 -0.076 0.000 1.084 95 F CA -0.462 57.539 58.000 0.001 0.000 1.096 95 F CB 1.371 40.369 39.000 -0.004 0.000 1.335 95 F HN 0.620 nan 8.300 nan 0.000 0.457 96 A N 3.413 126.268 122.820 0.058 0.000 2.341 96 A HA 0.412 4.727 4.320 -0.009 0.000 0.326 96 A C 0.541 178.203 177.584 0.130 0.000 1.402 96 A CA -0.545 51.469 52.037 -0.038 0.000 0.957 96 A CB -0.187 18.618 19.000 -0.325 0.000 1.151 96 A HN 0.771 nan 8.150 nan 0.000 0.533 97 N N 1.258 120.062 118.700 0.173 0.000 2.708 97 N HA -0.217 4.518 4.740 -0.009 0.000 0.249 97 N C 0.868 176.506 175.510 0.214 0.000 1.097 97 N CA 1.645 54.896 53.050 0.334 0.000 0.710 97 N CB -1.348 37.390 38.487 0.419 0.000 1.032 97 N HN 1.027 nan 8.380 nan 0.000 0.551 98 S N -2.293 113.509 115.700 0.171 0.000 2.663 98 S HA 0.156 4.621 4.470 -0.009 0.000 0.247 98 S C 1.252 175.880 174.600 0.047 0.000 1.074 98 S CA -0.286 57.965 58.200 0.085 0.000 0.955 98 S CB -0.126 63.207 63.200 0.222 0.000 0.901 98 S HN 0.191 nan 8.310 nan 0.000 0.505 99 F N 5.200 125.167 119.950 0.029 0.000 2.146 99 F HA -0.057 4.463 4.527 -0.012 0.000 0.298 99 F C 2.698 178.362 175.800 -0.226 0.000 1.096 99 F CA 2.013 59.940 58.000 -0.122 0.000 1.275 99 F CB -0.454 38.450 39.000 -0.159 0.000 1.008 99 F HN 0.467 nan 8.300 nan 0.000 0.480 100 H N -0.941 118.149 119.070 0.033 0.000 2.422 100 H HA -0.121 4.433 4.556 -0.003 0.000 0.298 100 H C 0.608 175.828 175.328 -0.181 0.000 1.098 100 H CA 1.473 57.459 56.048 -0.104 0.000 1.315 100 H CB -0.889 28.909 29.762 0.060 0.000 1.382 100 H HN 0.384 nan 8.280 nan 0.000 0.523 101 D N -0.158 120.049 120.400 -0.321 0.000 2.424 101 D HA 0.128 4.763 4.640 -0.009 0.000 0.220 101 D C 0.532 176.704 176.300 -0.212 0.000 1.150 101 D CA -0.477 53.424 54.000 -0.165 0.000 0.831 101 D CB -0.348 40.427 40.800 -0.042 0.000 0.981 101 D HN 0.272 nan 8.370 nan 0.000 0.500 102 M N 1.159 120.556 119.600 -0.338 0.000 2.217 102 M HA 0.128 4.603 4.480 -0.009 0.000 0.354 102 M C -0.570 175.553 176.300 -0.294 0.000 1.225 102 M CA -0.349 54.780 55.300 -0.284 0.000 1.137 102 M CB 0.695 33.084 32.600 -0.352 0.000 1.576 102 M HN -0.231 nan 8.290 nan 0.000 0.461 103 D N 3.244 123.552 120.400 -0.154 0.000 2.400 103 D HA 0.019 4.654 4.640 -0.009 0.000 0.238 103 D C -0.395 175.830 176.300 -0.124 0.000 1.157 103 D CA 0.847 54.775 54.000 -0.120 0.000 0.889 103 D CB 0.402 41.172 40.800 -0.050 0.000 1.199 103 D HN 0.576 nan 8.370 nan 0.000 0.436 104 D N 1.245 121.582 120.400 -0.104 0.000 2.803 104 D HA -0.198 4.437 4.640 -0.009 0.000 0.233 104 D C 0.849 177.098 176.300 -0.085 0.000 1.182 104 D CA 0.519 54.491 54.000 -0.048 0.000 0.726 104 D CB -0.432 40.371 40.800 0.006 0.000 0.987 104 D HN 0.507 nan 8.370 nan 0.000 0.412 105 K N 0.074 120.303 120.400 -0.286 0.000 2.103 105 K HA -0.193 4.121 4.320 -0.009 0.000 0.207 105 K C 2.108 178.625 176.600 -0.138 0.000 1.048 105 K CA 1.161 57.136 56.287 -0.520 0.000 0.930 105 K CB 0.030 31.758 32.500 -1.286 0.000 0.716 105 K HN 0.421 nan 8.250 nan 0.000 0.444 106 Q N -0.492 119.360 119.800 0.085 0.000 2.084 106 Q HA -0.214 4.121 4.340 -0.009 0.000 0.202 106 Q C 2.089 178.176 176.000 0.146 0.000 0.978 106 Q CA 1.671 57.590 55.803 0.193 0.000 0.844 106 Q CB -0.216 28.639 28.738 0.196 0.000 0.898 106 Q HN 0.469 nan 8.270 nan 0.000 0.426 107 H N 0.158 119.255 119.070 0.044 0.000 2.387 107 H HA -0.083 4.467 4.556 -0.010 0.000 0.299 107 H C 1.804 177.185 175.328 0.088 0.000 1.090 107 H CA 1.453 57.538 56.048 0.061 0.000 1.332 107 H CB -0.013 29.779 29.762 0.051 0.000 1.386 107 H HN -0.018 nan 8.280 nan 0.000 0.516 108 V N 0.651 120.589 119.914 0.039 0.000 2.261 108 V HA -0.245 3.870 4.120 -0.009 0.000 0.246 108 V C 2.394 178.487 176.094 -0.001 0.000 1.047 108 V CA 1.619 63.925 62.300 0.010 0.000 1.015 108 V CB -0.495 31.313 31.823 -0.025 0.000 0.642 108 V HN 0.436 nan 8.190 nan 0.000 0.446 109 I N 0.215 120.758 120.570 -0.045 0.000 2.163 109 I HA -0.234 3.931 4.170 -0.009 0.000 0.243 109 I C 2.751 178.883 176.117 0.026 0.000 1.085 109 I CA 2.062 63.306 61.300 -0.093 0.000 1.347 109 I CB -1.665 36.285 38.000 -0.084 0.000 1.044 109 I HN 0.374 nan 8.210 nan 0.000 0.408 110 S N 0.195 115.912 115.700 0.029 0.000 2.374 110 S HA -0.210 4.255 4.470 -0.009 0.000 0.227 110 S C 1.900 176.520 174.600 0.034 0.000 1.037 110 S CA 1.493 59.715 58.200 0.037 0.000 1.024 110 S CB -0.065 63.153 63.200 0.030 0.000 0.861 110 S HN 0.398 nan 8.310 nan 0.000 0.456 111 E N 0.449 120.633 120.200 -0.026 0.000 2.107 111 E HA -0.018 4.327 4.350 -0.009 0.000 0.191 111 E C 2.293 178.979 176.600 0.144 0.000 0.982 111 E CA 0.764 57.174 56.400 0.017 0.000 0.809 111 E CB -0.685 28.981 29.700 -0.057 0.000 0.756 111 E HN 0.410 nan 8.360 nan 0.000 0.459 112 V N 1.914 121.952 119.914 0.207 0.000 2.282 112 V HA -0.292 3.823 4.120 -0.009 0.000 0.249 112 V C 2.261 178.511 176.094 0.260 0.000 1.057 112 V CA 1.965 64.429 62.300 0.273 0.000 1.032 112 V CB -0.352 31.642 31.823 0.284 0.000 0.645 112 V HN 0.242 nan 8.190 nan 0.000 0.447 113 K N -0.543 120.000 120.400 0.237 0.000 2.148 113 K HA -0.171 4.143 4.320 -0.009 0.000 0.204 113 K C 2.349 179.082 176.600 0.222 0.000 1.050 113 K CA 1.274 57.688 56.287 0.212 0.000 0.942 113 K CB -0.201 32.386 32.500 0.146 0.000 0.724 113 K HN 0.382 nan 8.250 nan 0.000 0.446 114 R N 1.773 122.409 120.500 0.226 0.000 2.093 114 R HA -0.054 4.281 4.340 -0.009 0.000 0.224 114 R C 2.248 178.718 176.300 0.283 0.000 1.101 114 R CA 1.134 57.392 56.100 0.263 0.000 0.979 114 R CB -0.111 30.278 30.300 0.149 0.000 0.877 114 R HN 0.293 nan 8.270 nan 0.000 0.441 115 I N -0.888 119.805 120.570 0.206 0.000 2.852 115 I HA 0.114 4.279 4.170 -0.009 0.000 0.264 115 I C 0.548 176.779 176.117 0.190 0.000 1.179 115 I CA -0.257 61.134 61.300 0.151 0.000 1.480 115 I CB -0.090 37.944 38.000 0.057 0.000 1.111 115 I HN -0.026 nan 8.210 nan 0.000 0.441 116 L N 2.847 124.204 121.223 0.222 0.000 2.456 116 L HA 0.209 4.544 4.340 -0.009 0.000 0.272 116 L C 0.405 177.404 176.870 0.215 0.000 1.189 116 L CA 0.319 55.273 54.840 0.189 0.000 0.846 116 L CB 0.320 42.500 42.059 0.202 0.000 1.111 116 L HN 0.141 nan 8.230 nan 0.000 0.475 117 K N 2.795 123.280 120.400 0.142 0.000 2.187 117 K HA 0.034 4.349 4.320 -0.009 0.000 0.247 117 K C 0.561 177.230 176.600 0.115 0.000 1.019 117 K CA -0.404 55.968 56.287 0.142 0.000 0.893 117 K CB 0.338 32.862 32.500 0.041 0.000 1.025 117 K HN 0.583 nan 8.250 nan 0.000 0.500 118 D N 1.278 121.758 120.400 0.133 0.000 2.182 118 D HA -0.160 4.475 4.640 -0.009 0.000 0.201 118 D C 0.883 177.198 176.300 0.024 0.000 0.986 118 D CA 1.439 55.497 54.000 0.097 0.000 0.847 118 D CB -0.084 40.793 40.800 0.128 0.000 0.942 118 D HN 0.573 nan 8.370 nan 0.000 0.467 119 D N -0.308 120.090 120.400 -0.003 0.000 2.427 119 D HA 0.123 4.758 4.640 -0.009 0.000 0.224 119 D C 0.947 177.200 176.300 -0.078 0.000 1.157 119 D CA -0.329 53.651 54.000 -0.032 0.000 0.828 119 D CB -0.383 40.395 40.800 -0.037 0.000 0.974 119 D HN -0.021 nan 8.370 nan 0.000 0.498 120 G N 0.176 108.939 108.800 -0.060 0.000 2.599 120 G HA2 0.444 4.399 3.960 -0.009 0.000 0.264 120 G HA3 0.444 4.399 3.960 -0.009 0.000 0.264 120 G C -0.416 174.418 174.900 -0.109 0.000 1.200 120 G CA -0.562 44.455 45.100 -0.139 0.000 0.896 120 G HN 0.024 nan 8.290 nan 0.000 0.536 121 R N -1.370 119.004 120.500 -0.210 0.000 2.686 121 R HA 0.554 4.889 4.340 -0.009 0.000 0.286 121 R C -0.832 175.510 176.300 0.069 0.000 0.969 121 R CA -0.742 55.331 56.100 -0.046 0.000 0.898 121 R CB 2.045 32.318 30.300 -0.044 0.000 1.183 121 R HN 0.321 nan 8.270 nan 0.000 0.456 122 V N 4.871 124.821 119.914 0.060 0.000 2.398 122 V HA 0.505 4.620 4.120 -0.009 0.000 0.286 122 V C 0.034 176.110 176.094 -0.029 0.000 1.026 122 V CA -0.647 61.661 62.300 0.013 0.000 0.868 122 V CB 1.545 33.270 31.823 -0.163 0.000 0.982 122 V HN 0.575 nan 8.190 nan 0.000 0.443 123 I N 5.964 126.541 120.570 0.012 0.000 2.330 123 I HA 0.408 4.573 4.170 -0.009 0.000 0.289 123 I C -0.651 175.411 176.117 -0.091 0.000 1.001 123 I CA -0.364 60.919 61.300 -0.028 0.000 1.193 123 I CB 1.315 39.306 38.000 -0.014 0.000 1.345 123 I HN 0.306 nan 8.210 nan 0.000 0.461 124 I N 7.596 128.021 120.570 -0.241 0.000 2.336 124 I HA 0.443 4.608 4.170 -0.009 0.000 0.292 124 I C 0.014 175.844 176.117 -0.478 0.000 0.991 124 I CA -0.687 60.352 61.300 -0.434 0.000 1.227 124 I CB 1.107 38.591 38.000 -0.860 0.000 1.366 124 I HN 0.424 nan 8.210 nan 0.000 0.466 125 I N 5.560 125.881 120.570 -0.414 0.000 2.465 125 I HA 0.473 4.637 4.170 -0.009 0.000 0.291 125 I C -0.510 175.351 176.117 -0.427 0.000 1.014 125 I CA -0.297 60.703 61.300 -0.501 0.000 1.093 125 I CB 2.122 39.934 38.000 -0.314 0.000 1.267 125 I HN 0.443 nan 8.210 nan 0.000 0.431 126 D N 3.679 123.699 120.400 -0.633 0.000 2.639 126 D HA 0.316 4.950 4.640 -0.009 0.000 0.271 126 D C -1.591 174.537 176.300 -0.286 0.000 1.254 126 D CA -0.455 53.388 54.000 -0.262 0.000 0.810 126 D CB 1.568 42.375 40.800 0.011 0.000 1.351 126 D HN 0.154 nan 8.370 nan 0.000 0.427 127 W N 1.734 122.983 121.300 -0.085 0.000 2.181 127 W HA 0.297 4.952 4.660 -0.007 0.000 0.335 127 W C 1.278 177.870 176.519 0.123 0.000 1.310 127 W CA -0.147 57.080 57.345 -0.197 0.000 1.226 127 W CB 0.440 29.778 29.460 -0.203 0.000 1.155 127 W HN -0.029 nan 8.180 nan 0.000 0.565 128 R N 1.999 122.716 120.500 0.360 0.000 2.694 128 R HA 0.065 4.400 4.340 -0.009 0.000 0.268 128 R C 0.402 176.822 176.300 0.199 0.000 1.061 128 R CA -0.528 55.751 56.100 0.298 0.000 1.133 128 R CB 0.416 30.830 30.300 0.189 0.000 1.020 128 R HN 0.354 nan 8.270 nan 0.000 0.475 129 K N 3.282 123.745 120.400 0.103 0.000 2.751 129 K HA 0.006 4.321 4.320 -0.009 0.000 0.252 129 K C -0.738 175.877 176.600 0.026 0.000 1.277 129 K CA 0.094 56.413 56.287 0.055 0.000 1.226 129 K CB -0.092 32.425 32.500 0.027 0.000 1.658 129 K HN 0.605 nan 8.250 nan 0.000 0.303 130 E N -0.357 119.867 120.200 0.040 0.000 2.458 130 E HA 0.168 4.513 4.350 -0.009 0.000 0.278 130 E C -1.229 175.381 176.600 0.017 0.000 1.004 130 E CA -1.216 55.201 56.400 0.027 0.000 0.823 130 E CB 0.343 30.069 29.700 0.043 0.000 1.396 130 E HN -0.080 nan 8.360 nan 0.000 0.463 131 N N 1.019 119.720 118.700 0.002 0.000 2.439 131 N HA 0.081 4.815 4.740 -0.009 0.000 0.243 131 N C 0.007 175.508 175.510 -0.016 0.000 1.088 131 N CA 0.055 53.089 53.050 -0.027 0.000 0.940 131 N CB 0.854 39.321 38.487 -0.035 0.000 1.180 131 N HN 0.620 nan 8.380 nan 0.000 0.505 132 T N -0.013 114.515 114.554 -0.043 0.000 3.069 132 T HA 0.293 4.638 4.350 -0.009 0.000 0.252 132 T C 1.274 175.843 174.700 -0.218 0.000 1.053 132 T CA 0.297 62.346 62.100 -0.085 0.000 0.964 132 T CB 0.027 68.876 68.868 -0.033 0.000 1.005 132 T HN 0.478 nan 8.240 nan 0.000 0.532 133 G N 2.844 111.545 108.800 -0.165 0.000 4.039 133 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.220 133 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.220 133 G C 0.230 175.009 174.900 -0.200 0.000 1.391 133 G CA 0.197 45.202 45.100 -0.158 0.000 0.920 133 G HN 1.076 nan 8.290 nan 0.000 0.599 134 I N 0.006 120.425 120.570 -0.251 0.000 2.764 134 I HA 0.647 4.812 4.170 -0.009 0.000 0.294 134 I C 0.977 176.792 176.117 -0.503 0.000 1.045 134 I CA 0.017 61.167 61.300 -0.251 0.000 1.340 134 I CB 1.121 39.055 38.000 -0.110 0.000 1.436 134 I HN 2.073 nan 8.210 nan 0.000 0.567 135 G N 3.706 112.085 108.800 -0.701 0.000 2.483 135 G HA2 -0.038 3.917 3.960 -0.009 0.000 0.521 135 G HA3 -0.038 3.917 3.960 -0.009 0.000 0.521 135 G C -2.962 171.427 174.900 -0.851 0.000 1.278 135 G CA -0.554 43.664 45.100 -1.469 0.000 0.965 135 G HN 0.775 nan 8.290 nan 0.000 0.504 136 P HA 0.449 nan 4.420 nan 0.000 0.274 136 P C -2.588 174.505 177.300 -0.344 0.000 1.256 136 P CA -1.040 61.797 63.100 -0.439 0.000 0.795 136 P CB -0.348 31.161 31.700 -0.318 0.000 1.038 137 P HA -0.014 nan 4.420 nan 0.000 0.266 137 P C 0.998 178.203 177.300 -0.157 0.000 1.195 137 P CA -0.190 62.815 63.100 -0.158 0.000 0.768 137 P CB 0.198 31.837 31.700 -0.100 0.000 0.838 138 L N 2.904 124.051 121.223 -0.127 0.000 2.127 138 L HA -0.164 4.171 4.340 -0.009 0.000 0.211 138 L C 2.011 178.836 176.870 -0.076 0.000 1.089 138 L CA 1.965 56.745 54.840 -0.101 0.000 0.757 138 L CB -1.332 40.685 42.059 -0.071 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.434 139 S N -0.620 115.042 115.700 -0.063 0.000 2.400 139 S HA -0.119 4.346 4.470 -0.009 0.000 0.232 139 S C 1.743 176.322 174.600 -0.035 0.000 1.025 139 S CA 1.436 59.613 58.200 -0.039 0.000 0.993 139 S CB -0.375 62.807 63.200 -0.030 0.000 0.808 139 S HN 0.454 nan 8.310 nan 0.000 0.478 140 I N 1.159 121.694 120.570 -0.059 0.000 3.684 140 I HA 0.117 4.282 4.170 -0.009 0.000 0.304 140 I C 0.630 176.683 176.117 -0.106 0.000 1.278 140 I CA 0.084 61.360 61.300 -0.041 0.000 1.272 140 I CB -0.135 37.867 38.000 0.002 0.000 1.029 140 I HN 0.008 nan 8.210 nan 0.000 0.458 141 R N 0.248 120.672 120.500 -0.127 0.000 2.500 141 R HA 0.613 4.948 4.340 -0.009 0.000 0.275 141 R C -0.584 175.736 176.300 0.033 0.000 1.051 141 R CA -0.329 55.699 56.100 -0.120 0.000 1.088 141 R CB 1.110 31.371 30.300 -0.065 0.000 1.063 141 R HN 0.095 nan 8.270 nan 0.000 0.511 142 M N 1.805 121.495 119.600 0.149 0.000 2.395 142 M HA 0.207 4.682 4.480 -0.009 0.000 0.307 142 M C -0.982 175.553 176.300 0.392 0.000 1.091 142 M CA -0.969 54.459 55.300 0.213 0.000 0.919 142 M CB 2.255 34.913 32.600 0.097 0.000 1.662 142 M HN 0.618 nan 8.290 nan 0.000 0.440 143 D N 0.376 120.894 120.400 0.196 0.000 2.466 143 D HA 0.152 4.787 4.640 -0.009 0.000 0.262 143 D C 0.736 177.076 176.300 0.065 0.000 1.177 143 D CA -0.571 53.382 54.000 -0.078 0.000 1.035 143 D CB 0.533 41.210 40.800 -0.206 0.000 1.105 143 D HN 0.733 nan 8.370 nan 0.000 0.551 144 E N -0.217 119.785 120.200 -0.330 0.000 2.086 144 E HA -0.384 3.961 4.350 -0.009 0.000 0.205 144 E C 1.707 178.374 176.600 0.112 0.000 1.027 144 E CA 1.860 58.256 56.400 -0.007 0.000 0.830 144 E CB 0.008 29.627 29.700 -0.136 0.000 0.751 144 E HN 0.504 nan 8.360 nan 0.000 0.456 145 K N 0.030 120.447 120.400 0.028 0.000 2.057 145 K HA -0.196 4.119 4.320 -0.009 0.000 0.207 145 K C 1.724 178.383 176.600 0.100 0.000 1.049 145 K CA 1.845 58.161 56.287 0.048 0.000 0.931 145 K CB -0.015 32.487 32.500 0.004 0.000 0.714 145 K HN 0.179 nan 8.250 nan 0.000 0.440 146 D N -0.236 120.242 120.400 0.130 0.000 2.117 146 D HA -0.177 4.458 4.640 -0.009 0.000 0.197 146 D C 1.840 178.310 176.300 0.282 0.000 0.987 146 D CA 1.250 55.350 54.000 0.166 0.000 0.829 146 D CB -0.337 40.560 40.800 0.162 0.000 0.961 146 D HN 0.301 nan 8.370 nan 0.000 0.460 147 Y N 0.464 120.939 120.300 0.291 0.000 2.181 147 Y HA -0.151 4.394 4.550 -0.007 0.000 0.288 147 Y C 2.444 178.534 175.900 0.318 0.000 1.146 147 Y CA 0.874 59.163 58.100 0.315 0.000 1.164 147 Y CB -0.056 38.480 38.460 0.128 0.000 0.982 147 Y HN -0.084 nan 8.280 nan 0.000 0.515 148 M N -0.903 118.892 119.600 0.325 0.000 2.476 148 M HA 0.020 4.495 4.480 -0.009 0.000 0.262 148 M C 2.323 178.719 176.300 0.160 0.000 1.079 148 M CA 0.976 56.422 55.300 0.243 0.000 1.104 148 M CB -1.774 30.920 32.600 0.157 0.000 1.409 148 M HN 0.310 nan 8.290 nan 0.000 0.467 149 G N -0.615 108.225 108.800 0.068 0.000 2.418 149 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.217 149 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.217 149 G C 1.306 176.079 174.900 -0.212 0.000 1.158 149 G CA 0.420 45.443 45.100 -0.129 0.000 0.771 149 G HN 0.481 nan 8.290 nan 0.000 0.545 150 W N -0.378 120.964 121.300 0.071 0.000 2.443 150 W HA 0.319 4.969 4.660 -0.017 0.000 0.296 150 W C 0.975 177.393 176.519 -0.169 0.000 1.202 150 W CA -0.360 56.958 57.345 -0.046 0.000 1.312 150 W CB -0.173 29.246 29.460 -0.068 0.000 1.120 150 W HN 0.005 nan 8.180 nan 0.000 0.536 151 F N 1.566 121.626 119.950 0.184 0.000 2.871 151 F HA 0.091 4.611 4.527 -0.012 0.000 0.317 151 F C 1.698 177.676 175.800 0.297 0.000 1.193 151 F CA -0.124 57.958 58.000 0.136 0.000 1.311 151 F CB -0.472 38.453 39.000 -0.126 0.000 1.380 151 F HN -0.172 nan 8.300 nan 0.000 0.557 152 S N -1.852 114.034 115.700 0.309 0.000 2.561 152 S HA -0.097 4.367 4.470 -0.009 0.000 0.225 152 S C 0.962 175.659 174.600 0.161 0.000 0.977 152 S CA 0.372 58.688 58.200 0.193 0.000 0.926 152 S CB -0.490 62.755 63.200 0.074 0.000 0.769 152 S HN 0.503 nan 8.310 nan 0.000 0.533 153 N N 0.407 119.224 118.700 0.197 0.000 2.295 153 N HA 0.397 5.132 4.740 -0.009 0.000 0.221 153 N C -1.096 174.195 175.510 -0.364 0.000 1.129 153 N CA -0.143 52.847 53.050 -0.100 0.000 0.836 153 N CB 0.146 38.492 38.487 -0.237 0.000 1.040 153 N HN 0.362 nan 8.380 nan 0.000 0.494 154 F N -0.274 119.728 119.950 0.087 0.000 2.613 154 F HA 0.573 5.095 4.527 -0.008 0.000 0.314 154 F C -0.100 175.738 175.800 0.063 0.000 1.075 154 F CA -1.394 56.657 58.000 0.086 0.000 0.945 154 F CB 1.382 40.466 39.000 0.140 0.000 1.310 154 F HN -0.294 nan 8.300 nan 0.000 0.467 155 V N -0.529 119.518 119.914 0.221 0.000 2.914 155 V HA 0.676 4.790 4.120 -0.009 0.000 0.314 155 V C -0.622 175.540 176.094 0.113 0.000 1.084 155 V CA -1.197 61.181 62.300 0.131 0.000 0.963 155 V CB 1.350 33.215 31.823 0.070 0.000 1.025 155 V HN 0.516 nan 8.190 nan 0.000 0.432 156 V N 2.460 122.420 119.914 0.076 0.000 2.521 156 V HA 0.149 4.264 4.120 -0.009 0.000 0.286 156 V C 1.237 177.358 176.094 0.046 0.000 1.034 156 V CA 0.887 63.217 62.300 0.050 0.000 1.045 156 V CB 0.629 32.474 31.823 0.037 0.000 0.974 156 V HN 1.194 nan 8.190 nan 0.000 0.480 157 E N 4.528 124.753 120.200 0.043 0.000 2.175 157 E HA 0.146 4.491 4.350 -0.009 0.000 0.195 157 E C 0.454 177.073 176.600 0.031 0.000 0.934 157 E CA 0.250 56.670 56.400 0.035 0.000 0.870 157 E CB 0.522 30.242 29.700 0.034 0.000 0.838 157 E HN 0.706 nan 8.360 nan 0.000 0.474 158 K N -0.086 120.339 120.400 0.041 0.000 2.395 158 K HA 0.523 4.837 4.320 -0.009 0.000 0.247 158 K C -0.949 175.716 176.600 0.107 0.000 0.973 158 K CA -0.819 55.502 56.287 0.057 0.000 0.828 158 K CB 2.272 34.792 32.500 0.034 0.000 1.272 158 K HN -0.078 nan 8.250 nan 0.000 0.439 159 R N 1.166 121.741 120.500 0.126 0.000 2.807 159 R HA 0.606 4.941 4.340 -0.009 0.000 0.276 159 R C -1.075 175.376 176.300 0.251 0.000 0.979 159 R CA -0.887 55.300 56.100 0.146 0.000 0.928 159 R CB 1.392 31.724 30.300 0.053 0.000 1.191 159 R HN 0.630 nan 8.270 nan 0.000 0.471 160 F N -1.447 118.469 119.950 -0.058 0.000 2.693 160 F HA 0.484 5.008 4.527 -0.005 0.000 0.309 160 F C -1.366 174.369 175.800 -0.108 0.000 1.129 160 F CA -1.269 56.682 58.000 -0.082 0.000 0.948 160 F CB 1.646 40.586 39.000 -0.100 0.000 1.315 160 F HN 0.183 nan 8.300 nan 0.000 0.447 161 N N 2.889 121.531 118.700 -0.097 0.000 2.800 161 N HA 0.293 5.028 4.740 -0.009 0.000 0.240 161 N C -2.314 173.077 175.510 -0.197 0.000 1.096 161 N CA -1.621 51.312 53.050 -0.194 0.000 0.877 161 N CB 1.422 39.856 38.487 -0.088 0.000 1.138 161 N HN 0.424 nan 8.380 nan 0.000 0.509 162 P HA -0.140 nan 4.420 nan 0.000 0.216 162 P C 0.752 177.896 177.300 -0.259 0.000 1.153 162 P CA 1.650 64.397 63.100 -0.588 0.000 0.858 162 P CB 0.384 31.568 31.700 -0.860 0.000 0.789 163 T N -6.718 107.704 114.554 -0.219 0.000 2.778 163 T HA 0.459 4.804 4.350 -0.009 0.000 0.293 163 T C -2.627 171.984 174.700 -0.148 0.000 1.144 163 T CA -1.705 60.319 62.100 -0.127 0.000 1.010 163 T CB 1.398 70.214 68.868 -0.086 0.000 1.325 163 T HN -0.267 nan 8.240 nan 0.000 0.515 164 P HA 0.215 nan 4.420 nan 0.000 0.249 164 P C 0.055 176.987 177.300 -0.613 0.000 1.229 164 P CA 0.336 63.151 63.100 -0.476 0.000 0.788 164 P CB -0.250 31.059 31.700 -0.651 0.000 1.072 165 Y N -1.950 118.405 120.300 0.092 0.000 2.481 165 Y HA 0.273 4.817 4.550 -0.010 0.000 0.247 165 Y C 0.623 176.463 175.900 -0.100 0.000 1.151 165 Y CA -0.470 57.675 58.100 0.076 0.000 1.238 165 Y CB -0.343 38.228 38.460 0.184 0.000 1.179 165 Y HN 0.017 nan 8.280 nan 0.000 0.524 166 H N -0.475 118.546 119.070 -0.082 0.000 2.679 166 H HA 0.508 5.061 4.556 -0.004 0.000 0.367 166 H C -0.697 174.548 175.328 -0.138 0.000 1.162 166 H CA -1.474 54.453 56.048 -0.202 0.000 1.181 166 H CB 1.516 31.000 29.762 -0.463 0.000 1.693 166 H HN -0.027 nan 8.280 nan 0.000 0.538 167 F N -0.927 118.911 119.950 -0.186 0.000 2.594 167 F HA 0.924 5.446 4.527 -0.008 0.000 0.335 167 F C 0.009 175.486 175.800 -0.538 0.000 1.058 167 F CA -1.068 56.738 58.000 -0.323 0.000 0.981 167 F CB 1.431 40.299 39.000 -0.219 0.000 1.289 167 F HN 0.606 nan 8.300 nan 0.000 0.490 168 G N 1.411 109.748 108.800 -0.772 0.000 2.740 168 G HA2 0.624 4.579 3.960 -0.009 0.000 0.296 168 G HA3 0.624 4.579 3.960 -0.009 0.000 0.296 168 G C -2.149 172.336 174.900 -0.693 0.000 1.439 168 G CA -0.935 43.351 45.100 -1.357 0.000 1.066 168 G HN 0.797 nan 8.290 nan 0.000 0.527 169 L N 1.119 122.159 121.223 -0.304 0.000 2.371 169 L HA 0.753 5.088 4.340 -0.009 0.000 0.262 169 L C -0.499 176.415 176.870 0.073 0.000 1.006 169 L CA -1.338 53.476 54.840 -0.042 0.000 0.818 169 L CB 2.549 44.536 42.059 -0.119 0.000 1.354 169 L HN 0.267 nan 8.230 nan 0.000 0.415 170 V N 2.881 122.844 119.914 0.082 0.000 2.495 170 V HA 0.547 4.662 4.120 -0.009 0.000 0.298 170 V C -0.618 175.483 176.094 0.012 0.000 1.031 170 V CA -0.490 61.829 62.300 0.031 0.000 0.871 170 V CB 2.045 33.876 31.823 0.012 0.000 0.988 170 V HN 0.371 nan 8.190 nan 0.000 0.432 171 L N 5.120 126.344 121.223 0.002 0.000 2.381 171 L HA 0.695 5.029 4.340 -0.009 0.000 0.268 171 L C -0.181 176.772 176.870 0.138 0.000 0.997 171 L CA -0.320 54.545 54.840 0.043 0.000 0.818 171 L CB 2.117 44.129 42.059 -0.077 0.000 1.310 171 L HN 0.810 nan 8.230 nan 0.000 0.416 172 K N 1.742 122.259 120.400 0.197 0.000 2.400 172 K HA 0.716 5.030 4.320 -0.009 0.000 0.246 172 K C -0.723 176.006 176.600 0.215 0.000 0.995 172 K CA -1.056 55.347 56.287 0.193 0.000 0.840 172 K CB 1.723 34.270 32.500 0.079 0.000 1.293 172 K HN 0.312 nan 8.250 nan 0.000 0.445 173 R N 1.486 122.013 120.500 0.046 0.000 2.537 173 R HA 0.069 4.403 4.340 -0.009 0.000 0.280 173 R C -0.193 176.009 176.300 -0.162 0.000 1.058 173 R CA -0.083 55.855 56.100 -0.269 0.000 1.057 173 R CB 0.413 30.553 30.300 -0.267 0.000 0.973 173 R HN 0.452 nan 8.270 nan 0.000 0.438 174 K N 1.898 122.173 120.400 -0.208 0.000 2.489 174 K HA -0.048 4.267 4.320 -0.009 0.000 0.278 174 K C 0.522 177.070 176.600 -0.087 0.000 1.000 174 K CA 0.450 56.675 56.287 -0.104 0.000 1.012 174 K CB 0.311 32.754 32.500 -0.095 0.000 0.903 174 K HN 0.652 nan 8.250 nan 0.000 0.485 175 T N 1.112 115.638 114.554 -0.046 0.000 2.853 175 T HA 0.298 4.642 4.350 -0.009 0.000 0.298 175 T C 0.369 175.051 174.700 -0.030 0.000 0.978 175 T CA 0.064 62.145 62.100 -0.031 0.000 1.152 175 T CB 0.086 68.943 68.868 -0.020 0.000 0.914 175 T HN 0.587 nan 8.240 nan 0.000 0.539 176 S N 1.684 117.374 115.700 -0.017 0.000 2.498 176 S HA 0.663 5.127 4.470 -0.009 0.000 0.317 176 S C 1.198 175.790 174.600 -0.013 0.000 1.090 176 S CA 0.205 58.396 58.200 -0.016 0.000 1.089 176 S CB 0.345 63.540 63.200 -0.008 0.000 0.997 176 S HN 0.982 nan 8.310 nan 0.000 0.470 177 E N 2.524 122.707 120.200 -0.029 0.000 2.110 177 E HA 0.154 4.498 4.350 -0.009 0.000 0.193 177 E C 1.409 177.973 176.600 -0.060 0.000 0.988 177 E CA 1.384 57.760 56.400 -0.039 0.000 0.804 177 E CB -0.942 28.731 29.700 -0.044 0.000 0.745 177 E HN 1.055 nan 8.360 nan 0.000 0.458 178 G N -0.478 108.275 108.800 -0.079 0.000 2.679 178 G HA2 0.328 4.283 3.960 -0.009 0.000 0.202 178 G HA3 0.328 4.283 3.960 -0.009 0.000 0.202 178 G C 0.159 174.962 174.900 -0.161 0.000 1.566 178 G CA 0.138 45.138 45.100 -0.166 0.000 1.074 178 G HN 0.618 nan 8.290 nan 0.000 0.564 179 H N -1.619 117.398 119.070 -0.088 0.000 2.836 179 H HA 0.298 4.849 4.556 -0.009 0.000 0.368 179 H C -0.529 174.671 175.328 -0.213 0.000 1.164 179 H CA 0.409 56.315 56.048 -0.236 0.000 1.425 179 H CB 0.685 30.160 29.762 -0.478 0.000 1.414 179 H HN 0.551 nan 8.280 nan 0.000 0.614 180 H N 1.425 120.360 119.070 -0.225 0.000 2.675 180 H HA 0.162 4.712 4.556 -0.008 0.000 0.258 180 H C -0.077 175.112 175.328 -0.231 0.000 1.271 180 H CA -0.401 55.551 56.048 -0.159 0.000 1.462 180 H CB -0.030 29.688 29.762 -0.072 0.000 1.467 180 H HN 0.674 nan 8.280 nan 0.000 0.501 181 H N 2.121 121.091 119.070 -0.168 0.000 2.544 181 H HA -0.064 4.487 4.556 -0.009 0.000 0.269 181 H C 0.471 175.569 175.328 -0.383 0.000 0.970 181 H CA 0.262 56.179 56.048 -0.218 0.000 1.219 181 H CB 0.038 29.693 29.762 -0.179 0.000 1.421 181 H HN 0.676 nan 8.280 nan 0.000 0.555 182 H N 2.620 121.421 119.070 -0.448 0.000 3.254 182 H HA -0.104 4.447 4.556 -0.008 0.000 0.253 182 H C -0.238 174.919 175.328 -0.286 0.000 0.853 182 H CA -0.060 55.746 56.048 -0.403 0.000 1.404 182 H CB 0.009 29.462 29.762 -0.516 0.000 1.483 182 H HN 0.249 nan 8.280 nan 0.000 0.522 183 H N 5.082 123.940 119.070 -0.354 0.000 2.815 183 H HA 0.094 4.645 4.556 -0.008 0.000 0.350 183 H C 0.310 175.470 175.328 -0.280 0.000 1.080 183 H CA 0.305 56.191 56.048 -0.270 0.000 1.433 183 H CB 0.434 30.123 29.762 -0.121 0.000 1.432 183 H HN 0.746 nan 8.280 nan 0.000 0.592 184 H N 0.000 119.084 119.070 0.023 0.000 2.539 184 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 184 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 184 H CB 0.000 29.785 29.762 0.038 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496