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 2a6x_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKWNKGYSLP NLLEVTDQQK ELSQWTLGDK VKLEEGRFVL TPGKNTKGSL DATA SEQUENCE WLKPEYSIKD AMTIEWTFRS FGFRGSTKGG LAFWLKQGNE GDSTELFGGS DATA SEQUENCE SKKFNGLMIL LRLDDKLGES VTAFLNDGTK DLDIESSPYF AScLFQYQDS DATA SEQUENCE MVPSTLRLTY NPLDNHLLKL QMDNRVcFQT RKVKFMGSSP FRIGTSAIND DATA SEQUENCE ASKESFEILK MKLYDGVI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.022 176.870 0.253 0.000 1.165 8 L CA 0.000 54.912 54.840 0.120 0.000 0.813 8 L CB 0.000 42.100 42.059 0.068 0.000 0.961 9 K N 1.140 121.654 120.400 0.189 0.000 2.174 9 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 9 K C -0.779 175.924 176.600 0.172 0.000 1.015 9 K CA -0.317 56.025 56.287 0.093 0.000 0.933 9 K CB 0.261 32.697 32.500 -0.108 0.000 1.025 9 K HN 0.139 nan 8.250 nan 0.000 0.463 10 W N 0.889 122.155 121.300 -0.057 0.000 2.237 10 W HA 0.323 4.983 4.660 -0.000 0.000 0.335 10 W C -0.079 176.344 176.519 -0.161 0.000 1.230 10 W CA -0.926 56.178 57.345 -0.403 0.000 1.253 10 W CB 0.410 29.416 29.460 -0.758 0.000 1.129 10 W HN 0.436 nan 8.180 nan 0.000 0.590 11 N N 2.852 121.598 118.700 0.077 0.000 2.448 11 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 11 N C 0.753 176.398 175.510 0.225 0.000 1.136 11 N CA 0.110 53.235 53.050 0.125 0.000 0.953 11 N CB 0.551 39.147 38.487 0.182 0.000 1.251 11 N HN 0.644 nan 8.380 nan 0.000 0.502 12 K N 1.880 122.367 120.400 0.146 0.000 2.152 12 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 12 K C 1.624 178.334 176.600 0.183 0.000 1.048 12 K CA 1.376 57.794 56.287 0.218 0.000 0.933 12 K CB 0.015 32.569 32.500 0.090 0.000 0.721 12 K HN 0.568 nan 8.250 nan 0.000 0.447 13 G N -0.436 108.440 108.800 0.126 0.000 2.471 13 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.219 13 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.219 13 G C 0.613 175.384 174.900 -0.214 0.000 1.125 13 G CA 0.585 45.672 45.100 -0.022 0.000 0.775 13 G HN 0.304 nan 8.290 nan 0.000 0.548 14 Y N 0.624 120.947 120.300 0.039 0.000 2.716 14 Y HA 0.451 5.001 4.550 -0.000 0.000 0.260 14 Y C 0.523 176.444 175.900 0.034 0.000 1.141 14 Y CA -0.549 57.524 58.100 -0.045 0.000 1.168 14 Y CB 0.714 39.119 38.460 -0.091 0.000 1.189 14 Y HN 0.003 nan 8.280 nan 0.000 0.549 15 S N 0.128 115.998 115.700 0.284 0.000 2.599 15 S HA 0.576 5.046 4.470 -0.000 0.000 0.294 15 S C -0.616 174.260 174.600 0.460 0.000 1.094 15 S CA -0.801 57.567 58.200 0.280 0.000 0.931 15 S CB 1.731 65.015 63.200 0.139 0.000 1.093 15 S HN 0.113 nan 8.310 nan 0.000 0.488 16 L N 3.374 124.695 121.223 0.163 0.000 2.397 16 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 16 L C -1.761 175.114 176.870 0.007 0.000 1.148 16 L CA -1.576 53.226 54.840 -0.063 0.000 0.825 16 L CB 0.373 42.249 42.059 -0.305 0.000 1.117 16 L HN 0.413 nan 8.230 nan 0.000 0.456 17 P HA -0.029 nan 4.420 nan 0.000 0.274 17 P C -0.818 176.469 177.300 -0.021 0.000 1.256 17 P CA -0.569 62.566 63.100 0.057 0.000 0.795 17 P CB 0.442 32.185 31.700 0.072 0.000 1.038 18 N N 1.101 119.799 118.700 -0.003 0.000 2.429 18 N HA -0.012 4.728 4.740 -0.000 0.000 0.271 18 N C 1.188 176.659 175.510 -0.064 0.000 1.272 18 N CA 0.089 53.114 53.050 -0.043 0.000 0.921 18 N CB 0.135 38.617 38.487 -0.010 0.000 1.128 18 N HN 0.310 nan 8.380 nan 0.000 0.481 19 L N 3.451 124.607 121.223 -0.112 0.000 2.156 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 19 L C 2.187 178.968 176.870 -0.148 0.000 1.095 19 L CA 0.492 55.227 54.840 -0.174 0.000 0.770 19 L CB -0.239 41.656 42.059 -0.273 0.000 0.914 19 L HN 0.504 nan 8.230 nan 0.000 0.439 20 L N 0.166 121.324 121.223 -0.109 0.000 2.056 20 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 20 L C 2.222 179.055 176.870 -0.061 0.000 1.078 20 L CA 1.801 56.591 54.840 -0.085 0.000 0.749 20 L CB -0.354 41.665 42.059 -0.067 0.000 0.901 20 L HN 0.182 nan 8.230 nan 0.000 0.433 21 E N -0.997 119.176 120.200 -0.044 0.000 2.482 21 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 21 E C 0.435 177.023 176.600 -0.019 0.000 1.047 21 E CA -0.220 56.167 56.400 -0.022 0.000 0.869 21 E CB 0.140 29.838 29.700 -0.003 0.000 0.836 21 E HN 0.213 nan 8.360 nan 0.000 0.520 22 V N 2.018 121.912 119.914 -0.034 0.000 2.617 22 V HA -0.124 3.996 4.120 -0.000 0.000 0.304 22 V C 1.509 177.592 176.094 -0.018 0.000 1.040 22 V CA 1.502 63.787 62.300 -0.025 0.000 1.149 22 V CB 0.992 32.786 31.823 -0.048 0.000 0.914 22 V HN 0.398 nan 8.190 nan 0.000 0.487 23 T N -0.358 114.194 114.554 -0.002 0.000 3.019 23 T HA 0.113 4.463 4.350 -0.000 0.000 0.247 23 T C 0.483 175.188 174.700 0.008 0.000 0.992 23 T CA 0.156 62.257 62.100 0.000 0.000 1.036 23 T CB 0.304 69.174 68.868 0.005 0.000 1.063 23 T HN 0.529 nan 8.240 nan 0.000 0.476 24 D N 1.480 121.889 120.400 0.016 0.000 2.477 24 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 24 D C 1.020 177.340 176.300 0.035 0.000 1.102 24 D CA -0.417 53.598 54.000 0.025 0.000 0.901 24 D CB 1.577 42.394 40.800 0.028 0.000 1.026 24 D HN 0.416 nan 8.370 nan 0.000 0.515 25 Q N 2.693 122.514 119.800 0.035 0.000 2.135 25 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 25 Q C 1.527 177.574 176.000 0.079 0.000 0.981 25 Q CA 1.630 57.464 55.803 0.052 0.000 0.856 25 Q CB 0.228 28.995 28.738 0.049 0.000 0.902 25 Q HN 0.537 nan 8.270 nan 0.000 0.425 26 Q N 0.115 119.956 119.800 0.067 0.000 2.119 26 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 26 Q C 1.913 177.959 176.000 0.076 0.000 0.972 26 Q CA 1.583 57.430 55.803 0.074 0.000 0.847 26 Q CB 0.047 28.819 28.738 0.057 0.000 0.903 26 Q HN 0.286 nan 8.270 nan 0.000 0.433 27 K N 0.084 120.523 120.400 0.064 0.000 2.031 27 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 27 K C 1.483 178.132 176.600 0.081 0.000 1.049 27 K CA 1.475 57.799 56.287 0.062 0.000 0.939 27 K CB 0.124 32.653 32.500 0.047 0.000 0.717 27 K HN 0.211 nan 8.250 nan 0.000 0.438 28 E N 0.143 120.394 120.200 0.086 0.000 2.371 28 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 28 E C 1.061 177.754 176.600 0.155 0.000 1.012 28 E CA 0.389 56.850 56.400 0.101 0.000 0.860 28 E CB 0.293 30.038 29.700 0.074 0.000 0.811 28 E HN 0.283 nan 8.360 nan 0.000 0.502 29 L N 0.921 122.247 121.223 0.172 0.000 2.818 29 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 29 L C 1.843 178.878 176.870 0.274 0.000 1.185 29 L CA -0.124 54.875 54.840 0.265 0.000 0.988 29 L CB 0.243 42.450 42.059 0.247 0.000 1.292 29 L HN 0.081 nan 8.230 nan 0.000 0.519 30 S N -0.189 115.621 115.700 0.183 0.000 2.442 30 S HA -0.221 4.249 4.470 -0.000 0.000 0.236 30 S C 1.752 176.406 174.600 0.090 0.000 1.007 30 S CA 0.945 59.217 58.200 0.119 0.000 0.965 30 S CB -0.171 63.072 63.200 0.072 0.000 0.773 30 S HN 0.661 nan 8.310 nan 0.000 0.504 31 Q N -0.763 119.094 119.800 0.095 0.000 2.360 31 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 31 Q C -0.718 175.150 176.000 -0.221 0.000 0.915 31 Q CA -0.203 55.541 55.803 -0.098 0.000 0.943 31 Q CB -0.181 28.436 28.738 -0.201 0.000 1.064 31 Q HN 0.724 nan 8.270 nan 0.000 0.511 32 W N 1.132 122.456 121.300 0.040 0.000 2.666 32 W HA 0.426 5.086 4.660 -0.000 0.000 0.334 32 W C -0.580 175.975 176.519 0.061 0.000 1.051 32 W CA -0.603 56.779 57.345 0.062 0.000 1.224 32 W CB 2.014 31.509 29.460 0.059 0.000 1.405 32 W HN -0.282 nan 8.180 nan 0.000 0.513 33 T N 4.331 119.073 114.554 0.313 0.000 2.749 33 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 33 T C -0.603 174.229 174.700 0.219 0.000 0.970 33 T CA -0.569 61.664 62.100 0.223 0.000 0.980 33 T CB 0.238 69.215 68.868 0.182 0.000 0.924 33 T HN -0.044 nan 8.240 nan 0.000 0.456 34 L N 3.819 125.121 121.223 0.132 0.000 2.260 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 34 L C 0.924 177.839 176.870 0.075 0.000 1.057 34 L CA 0.127 54.999 54.840 0.054 0.000 0.811 34 L CB 0.738 42.819 42.059 0.038 0.000 1.184 34 L HN 0.748 nan 8.230 nan 0.000 0.429 35 G N 1.475 110.323 108.800 0.079 0.000 2.388 35 G HA2 0.522 4.482 3.960 -0.000 0.000 0.330 35 G HA3 0.522 4.482 3.960 -0.000 0.000 0.330 35 G C -0.293 174.640 174.900 0.055 0.000 1.142 35 G CA -0.176 44.975 45.100 0.086 0.000 0.908 35 G HN 0.702 nan 8.290 nan 0.000 0.473 36 D N 0.370 120.797 120.400 0.045 0.000 3.771 36 D HA -0.189 4.451 4.640 -0.000 0.000 0.145 36 D C 0.896 177.221 176.300 0.042 0.000 0.892 36 D CA 1.097 55.119 54.000 0.037 0.000 1.080 36 D CB -0.271 40.548 40.800 0.033 0.000 0.498 36 D HN 0.406 nan 8.370 nan 0.000 0.499 37 K N 0.861 121.288 120.400 0.044 0.000 2.417 37 K HA 0.225 4.545 4.320 -0.000 0.000 0.196 37 K C 0.311 176.952 176.600 0.069 0.000 1.023 37 K CA -0.055 56.264 56.287 0.053 0.000 1.122 37 K CB 0.112 32.643 32.500 0.052 0.000 0.850 37 K HN 0.280 nan 8.250 nan 0.000 0.521 38 V N 3.351 123.302 119.914 0.062 0.000 2.694 38 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 38 V C -0.002 176.178 176.094 0.143 0.000 1.054 38 V CA 0.398 62.746 62.300 0.081 0.000 1.161 38 V CB 0.088 31.901 31.823 -0.015 0.000 0.916 38 V HN 0.408 nan 8.190 nan 0.000 0.490 39 K N 5.665 126.199 120.400 0.222 0.000 2.501 39 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 39 K C -1.427 175.343 176.600 0.283 0.000 0.934 39 K CA -1.057 55.368 56.287 0.231 0.000 0.797 39 K CB 1.916 34.493 32.500 0.130 0.000 1.270 39 K HN 0.484 nan 8.250 nan 0.000 0.431 40 L N 2.224 123.558 121.223 0.186 0.000 2.325 40 L HA 0.268 4.608 4.340 -0.000 0.000 0.284 40 L C -0.665 176.157 176.870 -0.079 0.000 1.089 40 L CA 0.651 55.407 54.840 -0.141 0.000 0.836 40 L CB 0.251 42.130 42.059 -0.300 0.000 1.184 40 L HN 0.880 nan 8.230 nan 0.000 0.444 41 E N 4.430 124.583 120.200 -0.080 0.000 2.218 41 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 41 E C -0.676 175.882 176.600 -0.069 0.000 0.879 41 E CA -0.481 55.892 56.400 -0.044 0.000 0.762 41 E CB 0.763 30.463 29.700 0.001 0.000 1.166 41 E HN 0.557 nan 8.360 nan 0.000 0.415 42 E N 2.912 123.073 120.200 -0.066 0.000 2.199 42 E HA -0.282 4.068 4.350 -0.000 0.000 0.208 42 E C 0.523 177.069 176.600 -0.090 0.000 1.310 42 E CA 1.315 57.675 56.400 -0.068 0.000 0.709 42 E CB -1.608 28.061 29.700 -0.052 0.000 1.127 42 E HN 1.068 nan 8.360 nan 0.000 0.354 43 G N 0.030 108.755 108.800 -0.125 0.000 2.176 43 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 43 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 43 G C 0.163 174.959 174.900 -0.174 0.000 0.979 43 G CA 0.511 45.525 45.100 -0.143 0.000 0.641 43 G HN 0.585 nan 8.290 nan 0.000 0.530 44 R N -0.879 119.509 120.500 -0.186 0.000 2.764 44 R HA 0.712 5.052 4.340 -0.000 0.000 0.270 44 R C -1.472 174.709 176.300 -0.198 0.000 1.014 44 R CA -1.526 54.466 56.100 -0.180 0.000 0.904 44 R CB 0.111 30.383 30.300 -0.047 0.000 1.236 44 R HN 0.148 nan 8.270 nan 0.000 0.466 45 F N 0.584 120.539 119.950 0.008 0.000 2.438 45 F HA 0.337 4.864 4.527 -0.000 0.000 0.356 45 F C 0.456 176.286 175.800 0.051 0.000 1.099 45 F CA -0.378 57.633 58.000 0.019 0.000 1.185 45 F CB 1.481 40.483 39.000 0.004 0.000 1.115 45 F HN 0.113 nan 8.300 nan 0.000 0.526 46 V N 6.440 126.511 119.914 0.262 0.000 2.318 46 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 46 V C 0.974 177.181 176.094 0.188 0.000 1.030 46 V CA -0.369 62.048 62.300 0.195 0.000 0.844 46 V CB 0.972 32.880 31.823 0.141 0.000 1.015 46 V HN 0.770 nan 8.190 nan 0.000 0.460 47 L N 3.490 124.819 121.223 0.177 0.000 2.093 47 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 47 L C 1.466 178.413 176.870 0.129 0.000 1.085 47 L CA 1.443 56.356 54.840 0.120 0.000 0.755 47 L CB -0.121 41.987 42.059 0.082 0.000 0.904 47 L HN 0.851 nan 8.230 nan 0.000 0.435 48 T N -4.341 110.316 114.554 0.172 0.000 3.410 48 T HA 0.295 4.645 4.350 -0.000 0.000 0.328 48 T C -2.019 172.752 174.700 0.119 0.000 1.567 48 T CA -1.433 60.762 62.100 0.158 0.000 1.626 48 T CB 0.798 69.817 68.868 0.251 0.000 0.939 48 T HN -0.086 nan 8.240 nan 0.000 0.656 49 P HA 0.204 nan 4.420 nan 0.000 0.233 49 P C 0.856 178.190 177.300 0.057 0.000 1.167 49 P CA 0.504 63.653 63.100 0.080 0.000 0.770 49 P CB 0.174 31.920 31.700 0.078 0.000 0.837 50 G N -0.531 108.298 108.800 0.049 0.000 2.818 50 G HA2 0.392 4.352 3.960 -0.000 0.000 0.286 50 G HA3 0.392 4.352 3.960 -0.000 0.000 0.286 50 G C -1.158 173.752 174.900 0.016 0.000 1.364 50 G CA -0.766 44.351 45.100 0.029 0.000 0.938 50 G HN -0.189 nan 8.290 nan 0.000 0.490 51 K N 1.599 121.998 120.400 -0.001 0.000 2.472 51 K HA 0.024 4.343 4.320 -0.000 0.000 0.280 51 K C -0.057 176.540 176.600 -0.005 0.000 1.028 51 K CA 0.152 56.428 56.287 -0.017 0.000 1.045 51 K CB 0.156 32.641 32.500 -0.025 0.000 0.902 51 K HN 0.520 nan 8.250 nan 0.000 0.478 52 N N 1.488 120.184 118.700 -0.006 0.000 2.725 52 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 52 N C -0.560 174.960 175.510 0.015 0.000 1.031 52 N CA 1.475 54.526 53.050 0.002 0.000 0.720 52 N CB -1.252 37.229 38.487 -0.009 0.000 0.930 52 N HN 0.805 nan 8.380 nan 0.000 0.543 53 T N -2.020 112.555 114.554 0.035 0.000 2.945 53 T HA 0.671 5.020 4.350 -0.000 0.000 0.286 53 T C 0.237 174.970 174.700 0.056 0.000 1.025 53 T CA -0.919 61.206 62.100 0.042 0.000 1.039 53 T CB 2.951 71.849 68.868 0.050 0.000 1.068 53 T HN 0.327 nan 8.240 nan 0.000 0.497 54 K N 0.007 120.433 120.400 0.043 0.000 2.395 54 K HA 0.851 5.171 4.320 -0.000 0.000 0.247 54 K C -0.554 176.071 176.600 0.042 0.000 0.973 54 K CA -1.221 55.090 56.287 0.041 0.000 0.828 54 K CB 2.173 34.686 32.500 0.021 0.000 1.272 54 K HN 0.977 nan 8.250 nan 0.000 0.439 55 G N -0.081 108.738 108.800 0.032 0.000 2.646 55 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 55 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 55 G C -1.590 173.303 174.900 -0.012 0.000 1.445 55 G CA -0.762 44.352 45.100 0.022 0.000 0.814 55 G HN 0.858 nan 8.290 nan 0.000 0.495 56 S N -0.845 114.845 115.700 -0.016 0.000 2.550 56 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 56 S C -1.394 173.163 174.600 -0.072 0.000 1.145 56 S CA -0.861 57.302 58.200 -0.062 0.000 0.852 56 S CB 1.710 64.951 63.200 0.070 0.000 1.119 56 S HN 0.748 nan 8.310 nan 0.000 0.465 57 L N 1.225 122.352 121.223 -0.159 0.000 2.381 57 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 57 L C -1.652 175.292 176.870 0.123 0.000 0.988 57 L CA -0.305 54.549 54.840 0.024 0.000 0.824 57 L CB 1.617 43.632 42.059 -0.073 0.000 1.263 57 L HN 0.792 nan 8.230 nan 0.000 0.410 58 W N 3.528 125.049 121.300 0.368 0.000 2.839 58 W HA 0.557 5.217 4.660 -0.000 0.000 0.334 58 W C -0.630 175.899 176.519 0.016 0.000 1.064 58 W CA -0.455 57.025 57.345 0.224 0.000 1.236 58 W CB 1.743 31.245 29.460 0.070 0.000 1.405 58 W HN 0.216 nan 8.180 nan 0.000 0.478 59 L N 3.993 125.161 121.223 -0.092 0.000 2.455 59 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 59 L C 1.459 178.240 176.870 -0.148 0.000 1.174 59 L CA 0.301 54.823 54.840 -0.531 0.000 0.869 59 L CB 0.654 42.375 42.059 -0.564 0.000 1.130 59 L HN 0.597 nan 8.230 nan 0.000 0.474 60 K N 2.970 123.244 120.400 -0.210 0.000 2.001 60 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 60 K C -1.428 175.116 176.600 -0.094 0.000 1.048 60 K CA 0.502 56.725 56.287 -0.106 0.000 0.932 60 K CB -0.833 31.607 32.500 -0.099 0.000 0.715 60 K HN 0.493 nan 8.250 nan 0.000 0.437 61 P HA 0.057 nan 4.420 nan 0.000 0.275 61 P C -0.959 176.395 177.300 0.089 0.000 1.227 61 P CA 0.227 63.285 63.100 -0.069 0.000 0.781 61 P CB 0.732 32.298 31.700 -0.222 0.000 0.906 62 E N 1.237 121.499 120.200 0.104 0.000 2.373 62 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 62 E C -0.766 175.921 176.600 0.146 0.000 1.032 62 E CA -0.177 56.285 56.400 0.103 0.000 0.889 62 E CB 0.390 30.117 29.700 0.045 0.000 0.984 62 E HN 0.429 nan 8.360 nan 0.000 0.425 63 Y N 1.268 121.411 120.300 -0.261 0.000 2.320 63 Y HA 0.195 4.745 4.550 -0.000 0.000 0.334 63 Y C -0.667 174.909 175.900 -0.539 0.000 1.055 63 Y CA -0.435 57.319 58.100 -0.576 0.000 1.143 63 Y CB 1.238 39.170 38.460 -0.880 0.000 1.193 63 Y HN 0.273 nan 8.280 nan 0.000 0.477 64 S N 7.204 122.373 115.700 -0.885 0.000 2.498 64 S HA 0.409 4.879 4.470 -0.000 0.000 0.317 64 S C -0.556 173.557 174.600 -0.811 0.000 1.090 64 S CA -0.721 57.144 58.200 -0.558 0.000 1.089 64 S CB 0.754 63.788 63.200 -0.277 0.000 0.997 64 S HN 0.748 nan 8.310 nan 0.000 0.470 65 I N 3.214 123.596 120.570 -0.312 0.000 2.696 65 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 65 I C 0.956 177.020 176.117 -0.088 0.000 1.129 65 I CA 0.026 61.274 61.300 -0.087 0.000 1.410 65 I CB 0.767 38.938 38.000 0.287 0.000 1.399 65 I HN 0.582 nan 8.210 nan 0.000 0.579 66 K N 4.633 125.006 120.400 -0.046 0.000 2.103 66 K HA 0.047 4.367 4.320 -0.000 0.000 0.215 66 K C 0.887 177.485 176.600 -0.003 0.000 1.027 66 K CA 1.441 57.712 56.287 -0.028 0.000 0.953 66 K CB -0.248 32.243 32.500 -0.015 0.000 0.904 66 K HN 0.660 nan 8.250 nan 0.000 0.454 67 D N -0.624 119.780 120.400 0.006 0.000 2.652 67 D HA 0.311 4.951 4.640 -0.000 0.000 0.261 67 D C -0.168 176.107 176.300 -0.041 0.000 1.024 67 D CA 1.105 55.092 54.000 -0.023 0.000 0.958 67 D CB 0.602 41.389 40.800 -0.022 0.000 1.113 67 D HN 0.349 nan 8.370 nan 0.000 0.471 68 A N -0.243 122.581 122.820 0.007 0.000 2.588 68 A HA 0.799 5.119 4.320 -0.000 0.000 0.290 68 A C -1.438 176.220 177.584 0.122 0.000 1.136 68 A CA -0.608 51.429 52.037 0.000 0.000 0.681 68 A CB 1.543 20.512 19.000 -0.051 0.000 1.282 68 A HN 0.142 nan 8.150 nan 0.000 0.421 69 M N -1.023 118.668 119.600 0.152 0.000 2.520 69 M HA 0.760 5.240 4.480 -0.000 0.000 0.280 69 M C -1.469 174.925 176.300 0.157 0.000 1.232 69 M CA -0.280 55.140 55.300 0.200 0.000 0.892 69 M CB 2.113 34.891 32.600 0.297 0.000 1.728 69 M HN 0.439 nan 8.290 nan 0.000 0.475 70 T N 2.692 117.339 114.554 0.155 0.000 2.848 70 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 70 T C -0.836 173.959 174.700 0.159 0.000 0.995 70 T CA -0.487 61.694 62.100 0.135 0.000 0.970 70 T CB 1.444 70.358 68.868 0.077 0.000 0.976 70 T HN 0.601 nan 8.240 nan 0.000 0.441 71 I N 2.559 123.182 120.570 0.088 0.000 2.465 71 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 71 I C -0.136 175.974 176.117 -0.011 0.000 1.014 71 I CA -0.670 60.635 61.300 0.008 0.000 1.093 71 I CB 2.009 40.019 38.000 0.016 0.000 1.267 71 I HN 0.528 nan 8.210 nan 0.000 0.431 72 E N 5.322 125.477 120.200 -0.075 0.000 2.185 72 E HA 0.322 4.672 4.350 -0.000 0.000 0.261 72 E C -1.782 174.732 176.600 -0.142 0.000 0.879 72 E CA -0.604 55.769 56.400 -0.046 0.000 0.756 72 E CB 1.695 31.415 29.700 0.033 0.000 1.152 72 E HN 0.370 nan 8.360 nan 0.000 0.416 73 W N 1.681 122.948 121.300 -0.054 0.000 2.478 73 W HA 0.326 4.986 4.660 -0.000 0.000 0.318 73 W C -0.169 176.410 176.519 0.100 0.000 1.062 73 W CA -0.467 56.885 57.345 0.012 0.000 1.210 73 W CB 1.990 31.380 29.460 -0.117 0.000 1.325 73 W HN 0.212 nan 8.180 nan 0.000 0.496 74 T N 5.060 119.831 114.554 0.362 0.000 2.770 74 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 74 T C -0.920 173.983 174.700 0.338 0.000 0.988 74 T CA -0.359 61.876 62.100 0.225 0.000 0.957 74 T CB 0.176 69.087 68.868 0.073 0.000 0.930 74 T HN 0.261 nan 8.240 nan 0.000 0.443 75 F N 1.379 121.447 119.950 0.198 0.000 2.685 75 F HA 0.895 5.422 4.527 -0.000 0.000 0.315 75 F C -0.775 175.153 175.800 0.214 0.000 1.126 75 F CA -1.538 56.604 58.000 0.236 0.000 0.950 75 F CB 1.664 40.859 39.000 0.325 0.000 1.360 75 F HN 0.607 nan 8.300 nan 0.000 0.469 76 R N 0.578 121.290 120.500 0.352 0.000 2.716 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.271 76 R C -2.057 174.504 176.300 0.435 0.000 1.028 76 R CA -0.943 55.327 56.100 0.284 0.000 0.883 76 R CB 1.558 31.932 30.300 0.122 0.000 1.250 76 R HN 0.849 nan 8.270 nan 0.000 0.465 77 S N 1.323 117.259 115.700 0.392 0.000 2.552 77 S HA 0.645 5.114 4.470 -0.000 0.000 0.314 77 S C -1.603 173.117 174.600 0.200 0.000 1.099 77 S CA -0.658 57.679 58.200 0.228 0.000 1.070 77 S CB 0.642 64.004 63.200 0.270 0.000 0.998 77 S HN 0.446 nan 8.310 nan 0.000 0.474 78 F N 3.644 123.582 119.950 -0.021 0.000 2.563 78 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 78 F C 0.851 176.644 175.800 -0.011 0.000 1.076 78 F CA 0.454 58.448 58.000 -0.010 0.000 0.921 78 F CB 1.790 40.794 39.000 0.007 0.000 1.209 78 F HN 0.815 nan 8.300 nan 0.000 0.462 79 G N 3.337 111.592 108.800 -0.907 0.000 2.238 79 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 79 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 79 G C -0.653 174.111 174.900 -0.226 0.000 0.996 79 G CA 0.087 44.770 45.100 -0.694 0.000 0.632 79 G HN 1.034 nan 8.290 nan 0.000 0.503 80 F N 1.244 121.004 119.950 -0.318 0.000 2.588 80 F HA 0.767 5.294 4.527 -0.000 0.000 0.318 80 F C -0.585 175.108 175.800 -0.179 0.000 1.155 80 F CA -1.326 56.550 58.000 -0.207 0.000 0.967 80 F CB 1.583 40.493 39.000 -0.151 0.000 1.236 80 F HN 0.192 nan 8.300 nan 0.000 0.455 81 R N 4.617 124.555 120.500 -0.937 0.000 2.439 81 R HA 0.812 5.152 4.340 -0.000 0.000 0.310 81 R C -0.587 174.987 176.300 -1.211 0.000 0.955 81 R CA -0.165 55.401 56.100 -0.890 0.000 0.853 81 R CB 1.473 31.491 30.300 -0.471 0.000 1.171 81 R HN 1.105 nan 8.270 nan 0.000 0.449 82 G N 0.881 109.043 108.800 -1.064 0.000 2.356 82 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.288 82 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.288 82 G C -1.439 173.403 174.900 -0.098 0.000 1.302 82 G CA -0.731 44.049 45.100 -0.533 0.000 0.887 82 G HN 0.498 nan 8.290 nan 0.000 0.521 83 S N -0.618 115.151 115.700 0.114 0.000 2.537 83 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 83 S C 0.221 175.007 174.600 0.310 0.000 1.299 83 S CA 1.279 59.586 58.200 0.179 0.000 1.067 83 S CB 0.397 63.672 63.200 0.126 0.000 0.864 83 S HN 1.680 nan 8.310 nan 0.000 0.494 84 T N 3.351 118.058 114.554 0.255 0.000 2.907 84 T HA 0.306 4.656 4.350 -0.000 0.000 0.344 84 T C -0.367 174.461 174.700 0.213 0.000 1.675 84 T CA -0.703 61.542 62.100 0.240 0.000 1.076 84 T CB 0.776 69.848 68.868 0.341 0.000 1.483 84 T HN 0.559 nan 8.240 nan 0.000 0.487 85 K N 1.309 121.811 120.400 0.171 0.000 2.374 85 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 85 K C 1.210 177.957 176.600 0.244 0.000 1.023 85 K CA 0.062 56.455 56.287 0.176 0.000 1.103 85 K CB 0.230 32.783 32.500 0.088 0.000 0.848 85 K HN 0.712 nan 8.250 nan 0.000 0.528 86 G N 0.706 109.672 108.800 0.278 0.000 2.614 86 G HA2 0.371 4.331 3.960 -0.000 0.000 0.239 86 G HA3 0.371 4.331 3.960 -0.000 0.000 0.239 86 G C 0.088 175.245 174.900 0.429 0.000 1.240 86 G CA 0.124 45.441 45.100 0.362 0.000 0.842 86 G HN 0.250 nan 8.290 nan 0.000 0.584 87 G N -1.143 107.782 108.800 0.208 0.000 2.495 87 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 87 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 87 G C -2.084 172.243 174.900 -0.954 0.000 1.397 87 G CA -0.666 44.253 45.100 -0.301 0.000 0.790 87 G HN 1.203 nan 8.290 nan 0.000 0.486 88 L N 0.264 120.836 121.223 -1.085 0.000 2.381 88 L HA 0.926 5.266 4.340 -0.000 0.000 0.274 88 L C -0.094 176.145 176.870 -1.051 0.000 0.988 88 L CA -0.658 53.516 54.840 -1.110 0.000 0.824 88 L CB 1.480 42.896 42.059 -1.071 0.000 1.263 88 L HN 1.351 nan 8.230 nan 0.000 0.410 89 A N 4.154 126.328 122.820 -1.077 0.000 2.365 89 A HA 0.859 5.179 4.320 -0.000 0.000 0.318 89 A C -1.577 175.132 177.584 -1.458 0.000 1.091 89 A CA -0.357 50.994 52.037 -1.144 0.000 0.763 89 A CB 0.814 19.180 19.000 -1.057 0.000 1.248 89 A HN 0.546 nan 8.150 nan 0.000 0.442 90 F N 0.292 119.663 119.950 -0.966 0.000 2.507 90 F HA 0.622 5.149 4.527 -0.000 0.000 0.325 90 F C -0.774 174.634 175.800 -0.653 0.000 1.116 90 F CA -0.118 57.405 58.000 -0.795 0.000 0.930 90 F CB 1.810 40.404 39.000 -0.677 0.000 1.146 90 F HN 0.610 nan 8.300 nan 0.000 0.447 91 W N 4.431 125.694 121.300 -0.062 0.000 2.702 91 W HA 0.767 5.427 4.660 0.000 0.000 0.331 91 W C -1.386 175.297 176.519 0.273 0.000 1.049 91 W CA -0.682 56.705 57.345 0.069 0.000 1.230 91 W CB 1.531 31.015 29.460 0.040 0.000 1.408 91 W HN 0.151 nan 8.180 nan 0.000 0.492 92 L N 4.033 125.611 121.223 0.592 0.000 2.372 92 L HA 0.518 4.857 4.340 -0.000 0.000 0.273 92 L C -0.257 177.027 176.870 0.689 0.000 0.989 92 L CA -0.860 54.357 54.840 0.629 0.000 0.841 92 L CB 0.957 43.230 42.059 0.357 0.000 1.225 92 L HN 0.370 nan 8.230 nan 0.000 0.414 93 K N 2.991 123.785 120.400 0.657 0.000 2.375 93 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 93 K C -1.120 175.670 176.600 0.315 0.000 0.942 93 K CA -0.853 55.683 56.287 0.414 0.000 0.806 93 K CB 3.215 35.900 32.500 0.308 0.000 1.227 93 K HN 0.482 nan 8.250 nan 0.000 0.430 94 Q N -0.316 119.539 119.800 0.091 0.000 2.309 94 Q HA 0.296 4.636 4.340 -0.000 0.000 0.264 94 Q C 0.322 176.340 176.000 0.030 0.000 1.008 94 Q CA -0.132 55.707 55.803 0.059 0.000 0.853 94 Q CB 1.700 30.338 28.738 -0.167 0.000 1.314 94 Q HN 0.917 nan 8.270 nan 0.000 0.448 95 G N 2.882 111.713 108.800 0.052 0.000 2.402 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.300 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.300 95 G C -0.080 174.811 174.900 -0.014 0.000 0.987 95 G CA 0.797 45.907 45.100 0.017 0.000 0.881 95 G HN 0.618 nan 8.290 nan 0.000 0.512 96 N N -0.964 117.715 118.700 -0.034 0.000 2.708 96 N HA 0.452 5.192 4.740 -0.000 0.000 0.257 96 N C -1.363 174.078 175.510 -0.114 0.000 1.373 96 N CA -0.574 52.439 53.050 -0.062 0.000 0.843 96 N CB 1.621 40.078 38.487 -0.048 0.000 1.503 96 N HN 0.081 nan 8.380 nan 0.000 0.504 97 E N -0.072 120.058 120.200 -0.117 0.000 3.428 97 E HA 0.319 4.669 4.350 -0.000 0.000 0.286 97 E C -0.052 176.467 176.600 -0.134 0.000 1.204 97 E CA -0.474 55.833 56.400 -0.154 0.000 1.015 97 E CB 0.832 30.456 29.700 -0.126 0.000 1.370 97 E HN 0.602 nan 8.360 nan 0.000 0.391 98 G N -0.170 108.545 108.800 -0.141 0.000 2.588 98 G HA2 0.235 4.195 3.960 -0.000 0.000 0.281 98 G HA3 0.235 4.195 3.960 -0.000 0.000 0.281 98 G C 0.076 174.890 174.900 -0.143 0.000 1.236 98 G CA -0.377 44.653 45.100 -0.117 0.000 0.969 98 G HN 0.118 nan 8.290 nan 0.000 0.504 99 D N -1.115 119.219 120.400 -0.111 0.000 2.398 99 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 99 D C 1.239 177.478 176.300 -0.101 0.000 1.094 99 D CA -0.024 53.910 54.000 -0.109 0.000 0.839 99 D CB 0.515 41.268 40.800 -0.078 0.000 0.963 99 D HN 0.249 nan 8.370 nan 0.000 0.506 100 S N -0.185 115.455 115.700 -0.100 0.000 2.572 100 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 100 S C 1.130 175.671 174.600 -0.098 0.000 1.341 100 S CA 0.142 58.292 58.200 -0.083 0.000 1.043 100 S CB 0.579 63.739 63.200 -0.067 0.000 0.887 100 S HN 0.252 nan 8.310 nan 0.000 0.516 101 T N 0.714 115.226 114.554 -0.070 0.000 3.231 101 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 101 T C 0.896 175.565 174.700 -0.051 0.000 1.001 101 T CA -0.227 61.839 62.100 -0.057 0.000 0.920 101 T CB 0.257 69.105 68.868 -0.032 0.000 1.140 101 T HN 0.592 nan 8.240 nan 0.000 0.525 102 E N 1.065 121.232 120.200 -0.055 0.000 2.153 102 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 102 E C 0.447 176.989 176.600 -0.097 0.000 0.988 102 E CA 0.609 56.968 56.400 -0.067 0.000 0.811 102 E CB -0.277 29.395 29.700 -0.047 0.000 0.746 102 E HN 0.460 nan 8.360 nan 0.000 0.466 103 L N 1.155 122.362 121.223 -0.026 0.000 2.282 103 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 103 L C -0.672 176.304 176.870 0.177 0.000 1.075 103 L CA 0.089 54.954 54.840 0.042 0.000 0.839 103 L CB -0.644 41.566 42.059 0.252 0.000 1.219 103 L HN 0.189 nan 8.230 nan 0.000 0.434 104 F N 3.487 123.459 119.950 0.035 0.000 3.090 104 F HA -0.216 4.311 4.527 -0.000 0.000 0.282 104 F C 1.632 177.437 175.800 0.007 0.000 0.923 104 F CA 1.043 59.033 58.000 -0.016 0.000 0.977 104 F CB -1.908 37.036 39.000 -0.094 0.000 0.954 104 F HN 0.768 nan 8.300 nan 0.000 0.695 105 G N -1.062 107.774 108.800 0.060 0.000 2.155 105 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.257 105 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.257 105 G C 1.101 176.045 174.900 0.074 0.000 0.983 105 G CA 0.522 45.650 45.100 0.047 0.000 0.676 105 G HN 1.405 nan 8.290 nan 0.000 0.528 106 G N -1.770 107.086 108.800 0.094 0.000 2.692 106 G HA2 0.558 4.518 3.960 -0.000 0.000 0.201 106 G HA3 0.558 4.518 3.960 -0.000 0.000 0.201 106 G C 0.258 174.931 174.900 -0.377 0.000 1.063 106 G CA 1.384 46.467 45.100 -0.028 0.000 0.790 106 G HN 1.504 nan 8.290 nan 0.000 0.599 107 S N -0.994 114.497 115.700 -0.349 0.000 2.567 107 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 107 S C -0.675 173.827 174.600 -0.163 0.000 1.152 107 S CA -0.009 57.924 58.200 -0.446 0.000 0.835 107 S CB 1.141 63.747 63.200 -0.990 0.000 1.115 107 S HN 0.477 nan 8.310 nan 0.000 0.459 108 S N 1.286 116.928 115.700 -0.097 0.000 2.573 108 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 108 S C 1.218 175.904 174.600 0.144 0.000 1.346 108 S CA 0.092 58.299 58.200 0.012 0.000 1.034 108 S CB 0.374 63.583 63.200 0.015 0.000 0.879 108 S HN 0.691 nan 8.310 nan 0.000 0.528 109 K N 1.419 121.900 120.400 0.136 0.000 2.211 109 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 109 K C 0.632 177.381 176.600 0.247 0.000 1.047 109 K CA 0.963 57.373 56.287 0.204 0.000 0.935 109 K CB -0.053 32.504 32.500 0.096 0.000 0.728 109 K HN 0.471 nan 8.250 nan 0.000 0.452 110 K N 1.133 121.628 120.400 0.159 0.000 2.264 110 K HA 0.145 4.465 4.320 -0.000 0.000 0.277 110 K C -1.110 175.586 176.600 0.159 0.000 1.067 110 K CA -0.371 55.959 56.287 0.072 0.000 0.900 110 K CB 0.360 32.869 32.500 0.015 0.000 1.124 110 K HN -0.122 nan 8.250 nan 0.000 0.469 111 F N 0.435 120.393 119.950 0.013 0.000 2.685 111 F HA 0.411 4.938 4.527 -0.000 0.000 0.315 111 F C -1.509 174.289 175.800 -0.004 0.000 1.126 111 F CA -1.233 56.768 58.000 0.002 0.000 0.950 111 F CB 1.261 40.289 39.000 0.047 0.000 1.360 111 F HN 0.380 nan 8.300 nan 0.000 0.469 112 N N 0.581 119.344 118.700 0.105 0.000 2.564 112 N HA 0.643 5.383 4.740 -0.000 0.000 0.248 112 N C -0.297 175.181 175.510 -0.053 0.000 0.986 112 N CA 0.052 53.050 53.050 -0.087 0.000 0.921 112 N CB 1.245 39.658 38.487 -0.122 0.000 1.136 112 N HN 1.221 nan 8.380 nan 0.000 0.509 113 G N 1.668 110.451 108.800 -0.029 0.000 2.403 113 G HA2 0.137 4.096 3.960 -0.000 0.000 0.223 113 G HA3 0.137 4.096 3.960 -0.000 0.000 0.223 113 G C -2.261 172.929 174.900 0.483 0.000 1.287 113 G CA -0.790 44.269 45.100 -0.069 0.000 0.982 113 G HN 0.459 nan 8.290 nan 0.000 0.471 114 L N 0.652 122.265 121.223 0.650 0.000 2.356 114 L HA 0.915 5.255 4.340 -0.000 0.000 0.277 114 L C -0.318 176.819 176.870 0.444 0.000 0.996 114 L CA -0.640 54.552 54.840 0.586 0.000 0.822 114 L CB 1.710 44.058 42.059 0.483 0.000 1.256 114 L HN 0.827 nan 8.230 nan 0.000 0.413 115 M N 6.267 126.067 119.600 0.334 0.000 2.181 115 M HA 0.561 5.041 4.480 -0.000 0.000 0.323 115 M C -1.677 174.588 176.300 -0.059 0.000 1.004 115 M CA -0.417 54.778 55.300 -0.174 0.000 0.941 115 M CB 1.179 33.544 32.600 -0.392 0.000 1.579 115 M HN 0.617 nan 8.290 nan 0.000 0.427 116 I N 5.828 126.269 120.570 -0.215 0.000 2.339 116 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 116 I C -1.212 174.729 176.117 -0.293 0.000 0.994 116 I CA -0.841 60.380 61.300 -0.132 0.000 1.191 116 I CB 1.686 39.667 38.000 -0.031 0.000 1.343 116 I HN 0.562 nan 8.210 nan 0.000 0.458 117 L N 8.088 129.151 121.223 -0.268 0.000 2.356 117 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 117 L C -1.322 175.316 176.870 -0.387 0.000 0.996 117 L CA -0.441 54.128 54.840 -0.452 0.000 0.822 117 L CB 1.507 43.306 42.059 -0.434 0.000 1.256 117 L HN 0.372 nan 8.230 nan 0.000 0.413 118 L N 6.228 127.141 121.223 -0.517 0.000 2.265 118 L HA 0.726 5.066 4.340 -0.000 0.000 0.289 118 L C 0.040 176.625 176.870 -0.476 0.000 1.033 118 L CA 0.149 54.685 54.840 -0.507 0.000 0.814 118 L CB 0.848 42.466 42.059 -0.735 0.000 1.203 118 L HN 0.812 nan 8.230 nan 0.000 0.423 119 R N 2.732 123.156 120.500 -0.126 0.000 2.762 119 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 119 R C -1.689 174.790 176.300 0.297 0.000 1.038 119 R CA -1.023 55.146 56.100 0.115 0.000 0.906 119 R CB 0.901 31.181 30.300 -0.033 0.000 1.259 119 R HN 0.273 nan 8.270 nan 0.000 0.457 120 L N 2.229 123.622 121.223 0.284 0.000 2.302 120 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 120 L C -0.119 176.846 176.870 0.157 0.000 1.090 120 L CA -0.513 54.446 54.840 0.197 0.000 0.866 120 L CB 0.565 42.726 42.059 0.171 0.000 1.244 120 L HN 0.603 nan 8.230 nan 0.000 0.435 121 D N 2.099 122.575 120.400 0.127 0.000 2.389 121 D HA -0.051 4.589 4.640 -0.000 0.000 0.247 121 D C 0.452 176.822 176.300 0.117 0.000 1.128 121 D CA -0.105 53.971 54.000 0.125 0.000 0.884 121 D CB 1.606 42.458 40.800 0.087 0.000 1.194 121 D HN 0.516 nan 8.370 nan 0.000 0.441 122 D N 2.186 122.662 120.400 0.126 0.000 2.221 122 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 122 D C 1.404 177.757 176.300 0.089 0.000 0.982 122 D CA 1.397 55.458 54.000 0.102 0.000 0.857 122 D CB 0.433 41.292 40.800 0.099 0.000 0.934 122 D HN 0.389 nan 8.370 nan 0.000 0.475 123 K N -0.906 119.555 120.400 0.103 0.000 2.329 123 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 123 K C 1.742 178.390 176.600 0.080 0.000 1.085 123 K CA 0.072 56.413 56.287 0.090 0.000 0.961 123 K CB 0.478 33.041 32.500 0.105 0.000 0.971 123 K HN 0.055 nan 8.250 nan 0.000 0.502 124 L N 0.466 121.738 121.223 0.081 0.000 2.341 124 L HA 0.103 4.442 4.340 -0.000 0.000 0.214 124 L C 1.216 178.111 176.870 0.042 0.000 1.115 124 L CA 0.470 55.340 54.840 0.050 0.000 0.820 124 L CB -0.532 41.531 42.059 0.006 0.000 0.944 124 L HN 0.385 nan 8.230 nan 0.000 0.452 125 G N 0.648 109.480 108.800 0.054 0.000 2.539 125 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.256 125 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.256 125 G C -0.068 174.877 174.900 0.075 0.000 1.233 125 G CA -0.163 44.969 45.100 0.054 0.000 0.936 125 G HN 0.291 nan 8.290 nan 0.000 0.571 126 E N 1.189 121.428 120.200 0.064 0.000 2.406 126 E HA 0.429 4.779 4.350 -0.000 0.000 0.258 126 E C 0.443 177.154 176.600 0.184 0.000 1.043 126 E CA 0.762 57.235 56.400 0.121 0.000 0.929 126 E CB -0.087 29.592 29.700 -0.035 0.000 0.969 126 E HN 1.027 nan 8.360 nan 0.000 0.462 127 S N 1.331 117.191 115.700 0.267 0.000 2.587 127 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 127 S C -0.957 173.703 174.600 0.099 0.000 1.154 127 S CA -1.114 57.177 58.200 0.153 0.000 0.824 127 S CB 1.382 64.583 63.200 0.002 0.000 1.118 127 S HN 0.160 nan 8.310 nan 0.000 0.462 128 V N 2.323 122.248 119.914 0.018 0.000 2.394 128 V HA 0.727 4.847 4.120 -0.000 0.000 0.282 128 V C 0.122 176.077 176.094 -0.231 0.000 1.031 128 V CA -0.077 62.165 62.300 -0.097 0.000 0.881 128 V CB 1.058 32.835 31.823 -0.077 0.000 0.982 128 V HN 1.131 nan 8.190 nan 0.000 0.451 129 T N 2.016 116.388 114.554 -0.303 0.000 2.861 129 T HA 0.849 5.199 4.350 -0.000 0.000 0.287 129 T C -0.455 173.935 174.700 -0.517 0.000 1.003 129 T CA -0.649 61.104 62.100 -0.578 0.000 0.977 129 T CB 1.941 70.390 68.868 -0.698 0.000 0.996 129 T HN 0.908 nan 8.240 nan 0.000 0.448 130 A N 2.820 125.129 122.820 -0.851 0.000 2.331 130 A HA 0.840 5.159 4.320 -0.000 0.000 0.320 130 A C -1.093 176.001 177.584 -0.816 0.000 1.138 130 A CA -0.878 50.713 52.037 -0.743 0.000 0.790 130 A CB 0.531 18.840 19.000 -1.151 0.000 1.206 130 A HN 0.779 nan 8.150 nan 0.000 0.470 131 F N 1.313 121.286 119.950 0.038 0.000 2.551 131 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 131 F C -0.191 175.884 175.800 0.459 0.000 1.089 131 F CA -0.577 57.594 58.000 0.285 0.000 0.915 131 F CB 2.078 41.232 39.000 0.256 0.000 1.186 131 F HN 0.353 nan 8.300 nan 0.000 0.456 132 L N 2.667 124.220 121.223 0.550 0.000 2.334 132 L HA 0.568 4.908 4.340 -0.000 0.000 0.276 132 L C -0.651 176.263 176.870 0.074 0.000 1.014 132 L CA -0.719 54.297 54.840 0.294 0.000 0.815 132 L CB 1.838 43.954 42.059 0.094 0.000 1.268 132 L HN 0.576 nan 8.230 nan 0.000 0.428 133 N N 0.452 119.042 118.700 -0.183 0.000 2.235 133 N HA 0.220 4.959 4.740 -0.000 0.000 0.293 133 N C -0.897 174.410 175.510 -0.338 0.000 1.083 133 N CA -0.559 52.227 53.050 -0.440 0.000 0.801 133 N CB 2.123 39.930 38.487 -1.134 0.000 1.559 133 N HN 0.611 nan 8.380 nan 0.000 0.472 134 D N 1.099 121.356 120.400 -0.238 0.000 2.424 134 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 134 D C 1.013 177.220 176.300 -0.154 0.000 1.150 134 D CA 0.276 54.172 54.000 -0.174 0.000 0.831 134 D CB -0.385 40.347 40.800 -0.113 0.000 0.981 134 D HN 0.801 nan 8.370 nan 0.000 0.500 135 G N 0.394 109.082 108.800 -0.186 0.000 2.176 135 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.253 135 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.253 135 G C 1.117 175.964 174.900 -0.088 0.000 0.979 135 G CA 0.892 45.920 45.100 -0.120 0.000 0.641 135 G HN 0.649 nan 8.290 nan 0.000 0.530 136 T N -2.815 111.684 114.554 -0.092 0.000 3.014 136 T HA 0.512 4.862 4.350 -0.000 0.000 0.250 136 T C 0.785 175.451 174.700 -0.057 0.000 1.060 136 T CA 1.043 63.105 62.100 -0.063 0.000 1.040 136 T CB 0.651 69.486 68.868 -0.055 0.000 0.971 136 T HN 0.425 nan 8.240 nan 0.000 0.497 137 K N 0.940 121.296 120.400 -0.074 0.000 2.385 137 K HA 0.532 4.852 4.320 -0.000 0.000 0.248 137 K C -1.738 174.830 176.600 -0.053 0.000 0.955 137 K CA -0.903 55.351 56.287 -0.055 0.000 0.816 137 K CB 1.654 34.123 32.500 -0.051 0.000 1.250 137 K HN -0.069 nan 8.250 nan 0.000 0.434 138 D N 1.880 122.267 120.400 -0.021 0.000 2.343 138 D HA 0.093 4.732 4.640 -0.000 0.000 0.255 138 D C -0.767 175.540 176.300 0.011 0.000 1.187 138 D CA -0.331 53.671 54.000 0.005 0.000 0.875 138 D CB 0.615 41.422 40.800 0.012 0.000 1.136 138 D HN 0.148 nan 8.370 nan 0.000 0.469 139 L N 3.143 124.389 121.223 0.037 0.000 2.462 139 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 139 L C -0.200 176.700 176.870 0.051 0.000 1.166 139 L CA 0.180 55.052 54.840 0.053 0.000 0.880 139 L CB 0.605 42.744 42.059 0.133 0.000 1.142 139 L HN 0.217 nan 8.230 nan 0.000 0.473 140 D N 4.281 124.711 120.400 0.050 0.000 2.473 140 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 140 D C 0.915 177.258 176.300 0.072 0.000 1.089 140 D CA -0.223 53.806 54.000 0.049 0.000 0.883 140 D CB 0.617 41.443 40.800 0.044 0.000 1.029 140 D HN 0.549 nan 8.370 nan 0.000 0.517 141 I N 2.691 123.290 120.570 0.048 0.000 2.394 141 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 141 I C 1.640 177.856 176.117 0.165 0.000 1.136 141 I CA 1.096 62.438 61.300 0.070 0.000 1.425 141 I CB 0.275 38.295 38.000 0.033 0.000 1.079 141 I HN 0.365 nan 8.210 nan 0.000 0.425 142 E N -0.421 119.848 120.200 0.116 0.000 2.502 142 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 142 E C 1.959 178.619 176.600 0.101 0.000 1.062 142 E CA 0.770 57.239 56.400 0.115 0.000 0.867 142 E CB -0.306 29.443 29.700 0.081 0.000 0.888 142 E HN 0.548 nan 8.360 nan 0.000 0.510 143 S N -0.332 115.426 115.700 0.097 0.000 2.575 143 S HA 0.042 4.511 4.470 -0.000 0.000 0.215 143 S C 0.585 175.213 174.600 0.046 0.000 0.966 143 S CA -0.029 58.210 58.200 0.064 0.000 0.911 143 S CB -0.033 63.196 63.200 0.047 0.000 0.780 143 S HN -0.027 nan 8.310 nan 0.000 0.514 144 S N 2.426 118.191 115.700 0.108 0.000 3.631 144 S HA -0.051 4.419 4.470 -0.000 0.000 0.366 144 S C -1.921 172.488 174.600 -0.318 0.000 0.993 144 S CA 0.816 59.006 58.200 -0.016 0.000 1.167 144 S CB -1.302 61.848 63.200 -0.083 0.000 0.909 144 S HN 0.735 nan 8.310 nan 0.000 0.478 145 P HA 0.161 nan 4.420 nan 0.000 0.254 145 P C 0.149 177.398 177.300 -0.084 0.000 1.494 145 P CA -0.296 62.776 63.100 -0.047 0.000 0.961 145 P CB -0.433 31.346 31.700 0.132 0.000 1.493 146 Y N -0.683 119.473 120.300 -0.240 0.000 2.480 146 Y HA 0.207 4.757 4.550 -0.000 0.000 0.338 146 Y C 1.423 177.097 175.900 -0.376 0.000 1.220 146 Y CA -1.134 56.525 58.100 -0.734 0.000 1.430 146 Y CB -0.412 37.307 38.460 -1.236 0.000 1.311 146 Y HN -0.109 nan 8.280 nan 0.000 0.575 147 F N -0.158 119.662 119.950 -0.217 0.000 2.698 147 F HA 0.723 5.250 4.527 -0.000 0.000 0.295 147 F C 0.411 176.079 175.800 -0.220 0.000 1.124 147 F CA -0.319 57.572 58.000 -0.182 0.000 1.426 147 F CB -0.145 38.764 39.000 -0.151 0.000 1.120 147 F HN 0.641 nan 8.300 nan 0.000 0.583 148 A N 0.152 122.417 122.820 -0.925 0.000 2.612 148 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 148 A C -0.747 176.383 177.584 -0.757 0.000 1.075 148 A CA -0.027 51.497 52.037 -0.856 0.000 0.680 148 A CB 0.827 18.906 19.000 -1.535 0.000 1.279 148 A HN 0.678 nan 8.150 nan 0.000 0.411 149 S N -1.093 114.350 115.700 -0.427 0.000 2.587 149 S HA 0.794 5.264 4.470 -0.000 0.000 0.269 149 S C -0.516 174.028 174.600 -0.093 0.000 1.154 149 S CA -0.222 57.776 58.200 -0.338 0.000 0.824 149 S CB 0.772 63.664 63.200 -0.513 0.000 1.118 149 S HN 2.597 nan 8.310 nan 0.000 0.462 150 c N 0.542 119.108 118.600 -0.057 0.000 3.288 150 c HA 0.803 5.373 4.570 -0.000 0.000 0.318 150 c C -1.054 173.066 174.090 0.050 0.000 1.356 150 c CA -1.167 55.176 56.329 0.025 0.000 1.359 150 c CB -0.115 42.441 42.510 0.076 0.000 1.688 150 c HN 1.040 nan 8.230 nan 0.000 0.467 151 L N 1.770 123.044 121.223 0.086 0.000 2.305 151 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 151 L C -0.583 176.424 176.870 0.228 0.000 1.085 151 L CA 0.079 54.987 54.840 0.114 0.000 0.813 151 L CB 1.002 43.100 42.059 0.065 0.000 1.157 151 L HN 0.751 nan 8.230 nan 0.000 0.436 152 F N 2.616 122.612 119.950 0.077 0.000 2.623 152 F HA 0.237 4.764 4.527 -0.000 0.000 0.323 152 F C -0.475 175.427 175.800 0.170 0.000 1.158 152 F CA -0.518 57.553 58.000 0.118 0.000 1.030 152 F CB 1.620 40.706 39.000 0.143 0.000 1.280 152 F HN 0.435 nan 8.300 nan 0.000 0.474 153 Q N 5.131 124.582 119.800 -0.581 0.000 2.295 153 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 153 Q C -0.774 174.943 176.000 -0.472 0.000 0.976 153 Q CA -0.015 55.527 55.803 -0.435 0.000 0.923 153 Q CB 0.755 29.277 28.738 -0.360 0.000 1.185 153 Q HN 0.846 nan 8.270 nan 0.000 0.410 154 Y N 0.757 120.982 120.300 -0.126 0.000 2.476 154 Y HA 0.308 4.857 4.550 -0.000 0.000 0.274 154 Y C 0.014 175.966 175.900 0.086 0.000 1.120 154 Y CA -0.625 57.529 58.100 0.090 0.000 1.214 154 Y CB 0.337 39.067 38.460 0.450 0.000 1.285 154 Y HN 0.395 nan 8.280 nan 0.000 0.520 155 Q N 2.694 122.153 119.800 -0.567 0.000 2.337 155 Q HA 0.043 4.383 4.340 -0.000 0.000 0.270 155 Q C -0.550 175.344 176.000 -0.176 0.000 1.002 155 Q CA 0.836 56.438 55.803 -0.335 0.000 0.888 155 Q CB 0.455 28.914 28.738 -0.465 0.000 1.222 155 Q HN 0.406 nan 8.270 nan 0.000 0.400 156 D N 1.030 121.367 120.400 -0.106 0.000 2.828 156 D HA -0.166 4.474 4.640 -0.000 0.000 0.241 156 D C -1.507 174.786 176.300 -0.011 0.000 1.142 156 D CA 0.901 54.822 54.000 -0.132 0.000 0.755 156 D CB -0.750 39.903 40.800 -0.244 0.000 1.014 156 D HN 0.353 nan 8.370 nan 0.000 0.420 157 S N 0.892 116.668 115.700 0.125 0.000 2.594 157 S HA 0.526 4.996 4.470 -0.000 0.000 0.296 157 S C 1.268 176.015 174.600 0.245 0.000 1.124 157 S CA -0.703 57.585 58.200 0.146 0.000 1.011 157 S CB 1.083 64.316 63.200 0.055 0.000 1.016 157 S HN 0.237 nan 8.310 nan 0.000 0.485 158 M N 3.129 122.854 119.600 0.208 0.000 2.319 158 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 158 M C 0.359 176.644 176.300 -0.024 0.000 1.068 158 M CA 0.813 56.110 55.300 -0.004 0.000 1.118 158 M CB -0.134 32.400 32.600 -0.110 0.000 1.395 158 M HN 0.409 nan 8.290 nan 0.000 0.435 159 V N 3.021 122.934 119.914 -0.001 0.000 2.439 159 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 159 V C -2.021 174.049 176.094 -0.040 0.000 1.040 159 V CA -1.365 60.919 62.300 -0.026 0.000 1.002 159 V CB -0.475 31.335 31.823 -0.022 0.000 1.000 159 V HN 0.092 nan 8.190 nan 0.000 0.477 160 P HA 0.307 nan 4.420 nan 0.000 0.274 160 P C -0.391 176.803 177.300 -0.177 0.000 1.237 160 P CA -0.179 62.846 63.100 -0.125 0.000 0.793 160 P CB 0.696 32.339 31.700 -0.096 0.000 0.977 161 S N -0.234 115.226 115.700 -0.400 0.000 2.664 161 S HA 0.641 5.111 4.470 -0.000 0.000 0.304 161 S C -0.477 173.878 174.600 -0.409 0.000 1.099 161 S CA -0.450 57.518 58.200 -0.386 0.000 1.003 161 S CB 1.138 64.092 63.200 -0.410 0.000 1.092 161 S HN 0.356 nan 8.310 nan 0.000 0.525 162 T N 2.181 116.651 114.554 -0.140 0.000 2.809 162 T HA 0.418 4.768 4.350 -0.000 0.000 0.284 162 T C -0.744 173.975 174.700 0.032 0.000 0.992 162 T CA -0.410 61.682 62.100 -0.012 0.000 0.957 162 T CB 0.724 69.582 68.868 -0.016 0.000 0.942 162 T HN 0.476 nan 8.240 nan 0.000 0.439 163 L N 4.279 125.568 121.223 0.109 0.000 2.265 163 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 163 L C 0.110 176.941 176.870 -0.065 0.000 1.058 163 L CA -0.576 54.223 54.840 -0.069 0.000 0.809 163 L CB 0.411 42.278 42.059 -0.320 0.000 1.179 163 L HN 0.510 nan 8.230 nan 0.000 0.429 164 R N 6.063 126.504 120.500 -0.099 0.000 2.409 164 R HA 0.471 4.811 4.340 -0.000 0.000 0.313 164 R C -1.833 174.410 176.300 -0.095 0.000 0.953 164 R CA -0.670 55.388 56.100 -0.069 0.000 0.849 164 R CB 1.398 31.658 30.300 -0.066 0.000 1.171 164 R HN 0.776 nan 8.270 nan 0.000 0.458 165 L N 4.963 126.157 121.223 -0.048 0.000 2.280 165 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 165 L C -0.818 176.061 176.870 0.016 0.000 1.023 165 L CA -0.281 54.536 54.840 -0.037 0.000 0.819 165 L CB 1.693 43.758 42.059 0.009 0.000 1.212 165 L HN 0.798 nan 8.230 nan 0.000 0.420 166 T N 1.237 115.798 114.554 0.012 0.000 2.829 166 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 166 T C -1.020 173.764 174.700 0.140 0.000 0.999 166 T CA -0.598 61.535 62.100 0.054 0.000 0.983 166 T CB 1.633 70.501 68.868 -0.001 0.000 0.968 166 T HN 0.483 nan 8.240 nan 0.000 0.446 167 Y N 2.557 122.861 120.300 0.006 0.000 2.396 167 Y HA 0.623 5.173 4.550 -0.000 0.000 0.332 167 Y C -1.600 174.307 175.900 0.012 0.000 1.034 167 Y CA -1.395 56.710 58.100 0.008 0.000 1.057 167 Y CB 1.870 40.332 38.460 0.003 0.000 1.220 167 Y HN 0.800 nan 8.280 nan 0.000 0.440 168 N N 8.450 126.827 118.700 -0.540 0.000 2.617 168 N HA 0.419 5.159 4.740 -0.000 0.000 0.263 168 N C -2.588 172.524 175.510 -0.664 0.000 1.074 168 N CA -2.582 50.171 53.050 -0.494 0.000 0.841 168 N CB 2.049 40.398 38.487 -0.229 0.000 1.221 168 N HN 0.323 nan 8.380 nan 0.000 0.529 169 P HA -0.085 nan 4.420 nan 0.000 0.218 169 P C 1.281 178.228 177.300 -0.590 0.000 1.148 169 P CA 1.053 63.651 63.100 -0.836 0.000 0.822 169 P CB 0.367 31.766 31.700 -0.502 0.000 0.784 170 L N -1.209 119.801 121.223 -0.356 0.000 2.362 170 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 170 L C 1.249 178.009 176.870 -0.183 0.000 1.134 170 L CA 0.996 55.703 54.840 -0.223 0.000 0.807 170 L CB -0.707 41.262 42.059 -0.149 0.000 0.927 170 L HN -0.054 nan 8.230 nan 0.000 0.447 171 D N 0.635 120.913 120.400 -0.203 0.000 2.894 171 D HA 0.019 4.659 4.640 -0.000 0.000 0.248 171 D C 0.407 176.639 176.300 -0.113 0.000 1.291 171 D CA -0.231 53.692 54.000 -0.129 0.000 0.840 171 D CB -0.591 40.147 40.800 -0.103 0.000 1.044 171 D HN 0.125 nan 8.370 nan 0.000 0.484 172 N N 1.831 120.443 118.700 -0.146 0.000 2.714 172 N HA -0.278 4.462 4.740 -0.000 0.000 0.252 172 N C -0.712 174.823 175.510 0.040 0.000 1.014 172 N CA 0.438 53.453 53.050 -0.058 0.000 0.735 172 N CB -0.769 37.735 38.487 0.027 0.000 0.924 172 N HN 0.496 nan 8.380 nan 0.000 0.540 173 H N -3.411 115.630 119.070 -0.048 0.000 2.886 173 H HA -0.196 4.360 4.556 -0.000 0.000 0.294 173 H C 0.154 175.542 175.328 0.099 0.000 1.246 173 H CA 1.015 57.074 56.048 0.019 0.000 1.142 173 H CB -1.414 28.444 29.762 0.159 0.000 1.358 173 H HN 0.369 nan 8.280 nan 0.000 0.406 174 L N 1.085 122.347 121.223 0.064 0.000 2.477 174 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 174 L C 0.181 177.154 176.870 0.172 0.000 1.157 174 L CA 0.430 55.330 54.840 0.100 0.000 0.889 174 L CB 0.195 42.272 42.059 0.029 0.000 1.158 174 L HN 0.338 nan 8.230 nan 0.000 0.473 175 L N 6.097 127.459 121.223 0.232 0.000 2.333 175 L HA 0.529 4.869 4.340 -0.000 0.000 0.280 175 L C -0.691 176.246 176.870 0.112 0.000 1.004 175 L CA -0.543 54.437 54.840 0.234 0.000 0.820 175 L CB 1.028 43.243 42.059 0.259 0.000 1.247 175 L HN 0.717 nan 8.230 nan 0.000 0.416 176 K N 5.256 125.662 120.400 0.011 0.000 2.270 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 176 K C -1.838 174.607 176.600 -0.258 0.000 0.936 176 K CA -0.717 55.502 56.287 -0.113 0.000 0.809 176 K CB 1.547 34.003 32.500 -0.072 0.000 1.131 176 K HN 0.484 nan 8.250 nan 0.000 0.427 177 L N 4.956 125.862 121.223 -0.529 0.000 2.343 177 L HA 0.401 4.740 4.340 -0.000 0.000 0.278 177 L C -1.316 175.297 176.870 -0.430 0.000 0.996 177 L CA -0.283 54.199 54.840 -0.597 0.000 0.831 177 L CB 1.454 42.818 42.059 -1.160 0.000 1.232 177 L HN 0.862 nan 8.230 nan 0.000 0.413 178 Q N 4.859 124.497 119.800 -0.270 0.000 2.309 178 Q HA 0.611 4.951 4.340 -0.000 0.000 0.264 178 Q C -0.851 175.027 176.000 -0.203 0.000 1.008 178 Q CA -0.733 54.952 55.803 -0.196 0.000 0.853 178 Q CB 2.955 31.617 28.738 -0.126 0.000 1.314 178 Q HN 0.488 nan 8.270 nan 0.000 0.448 179 M N 2.008 121.486 119.600 -0.204 0.000 2.181 179 M HA 0.221 4.701 4.480 -0.000 0.000 0.323 179 M C -0.862 175.399 176.300 -0.065 0.000 1.004 179 M CA -0.401 54.736 55.300 -0.271 0.000 0.941 179 M CB 1.266 33.439 32.600 -0.711 0.000 1.579 179 M HN 0.637 nan 8.290 nan 0.000 0.427 180 D N 2.632 123.026 120.400 -0.011 0.000 2.701 180 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 180 D C 0.001 176.312 176.300 0.019 0.000 1.155 180 D CA 0.922 54.950 54.000 0.046 0.000 0.649 180 D CB -1.001 39.886 40.800 0.145 0.000 1.050 180 D HN 0.856 nan 8.370 nan 0.000 0.425 181 N N -1.545 117.144 118.700 -0.018 0.000 2.782 181 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 181 N C -0.302 175.197 175.510 -0.018 0.000 1.101 181 N CA 1.083 54.118 53.050 -0.025 0.000 0.764 181 N CB -0.742 37.734 38.487 -0.018 0.000 1.122 181 N HN 0.565 nan 8.380 nan 0.000 0.561 182 R N 0.183 120.675 120.500 -0.013 0.000 2.562 182 R HA 0.540 4.880 4.340 -0.000 0.000 0.298 182 R C -0.061 176.220 176.300 -0.032 0.000 0.961 182 R CA -0.811 55.288 56.100 -0.002 0.000 0.881 182 R CB 1.944 32.268 30.300 0.039 0.000 1.159 182 R HN -0.163 nan 8.270 nan 0.000 0.450 183 V N 2.447 122.342 119.914 -0.033 0.000 2.529 183 V HA -0.084 4.036 4.120 -0.000 0.000 0.292 183 V C 1.154 177.221 176.094 -0.044 0.000 1.028 183 V CA 0.072 62.336 62.300 -0.061 0.000 1.074 183 V CB 1.146 32.945 31.823 -0.039 0.000 0.958 183 V HN 1.002 nan 8.190 nan 0.000 0.481 184 c N 5.884 124.421 118.600 -0.105 0.000 2.568 184 c HA 0.414 4.983 4.570 -0.000 0.000 0.284 184 c C 0.480 174.623 174.090 0.088 0.000 1.338 184 c CA 0.415 56.720 56.329 -0.040 0.000 1.724 184 c CB -0.544 41.891 42.510 -0.124 0.000 2.131 184 c HN 0.855 nan 8.230 nan 0.000 0.513 185 F N -0.261 119.664 119.950 -0.043 0.000 2.713 185 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 185 F C -1.258 174.553 175.800 0.018 0.000 1.141 185 F CA -0.952 57.038 58.000 -0.016 0.000 0.939 185 F CB 0.625 39.600 39.000 -0.042 0.000 1.325 185 F HN 0.113 nan 8.300 nan 0.000 0.453 186 Q N 0.701 120.680 119.800 0.299 0.000 2.397 186 Q HA 0.690 5.030 4.340 -0.000 0.000 0.275 186 Q C -1.448 174.760 176.000 0.346 0.000 1.090 186 Q CA -1.131 54.811 55.803 0.231 0.000 0.809 186 Q CB 2.830 31.634 28.738 0.109 0.000 1.362 186 Q HN 0.927 nan 8.270 nan 0.000 0.431 187 T N -0.200 114.543 114.554 0.314 0.000 2.840 187 T HA 0.403 4.752 4.350 -0.000 0.000 0.317 187 T C -0.946 173.865 174.700 0.185 0.000 1.401 187 T CA -0.426 61.837 62.100 0.271 0.000 1.028 187 T CB 1.330 70.437 68.868 0.398 0.000 1.317 187 T HN 0.630 nan 8.240 nan 0.000 0.495 188 R N 1.295 121.867 120.500 0.120 0.000 2.543 188 R HA 0.282 4.622 4.340 -0.000 0.000 0.323 188 R C 1.549 177.871 176.300 0.035 0.000 1.002 188 R CA -0.227 55.941 56.100 0.113 0.000 1.106 188 R CB 0.421 30.785 30.300 0.106 0.000 1.280 188 R HN 0.476 nan 8.270 nan 0.000 0.549 189 K N 0.561 120.928 120.400 -0.054 0.000 2.228 189 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 189 K C 0.446 176.917 176.600 -0.214 0.000 1.051 189 K CA 0.691 56.872 56.287 -0.177 0.000 0.960 189 K CB 0.458 32.751 32.500 -0.345 0.000 0.743 189 K HN -0.080 nan 8.250 nan 0.000 0.458 190 V N 2.458 122.258 119.914 -0.191 0.000 2.368 190 V HA 0.104 4.224 4.120 -0.000 0.000 0.266 190 V C 0.538 176.509 176.094 -0.204 0.000 1.045 190 V CA 0.056 62.236 62.300 -0.200 0.000 0.899 190 V CB 1.047 32.735 31.823 -0.225 0.000 1.006 190 V HN 0.177 nan 8.190 nan 0.000 0.470 191 K N 3.162 123.427 120.400 -0.225 0.000 2.464 191 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 191 K C 1.524 178.004 176.600 -0.200 0.000 1.186 191 K CA 0.265 56.347 56.287 -0.341 0.000 0.990 191 K CB 0.323 32.504 32.500 -0.531 0.000 1.003 191 K HN 0.686 nan 8.250 nan 0.000 0.562 192 F N 0.495 120.365 119.950 -0.134 0.000 2.269 192 F HA -0.046 4.480 4.527 -0.000 0.000 0.301 192 F C 1.636 177.432 175.800 -0.007 0.000 1.082 192 F CA 0.840 58.805 58.000 -0.057 0.000 1.360 192 F CB -0.492 38.481 39.000 -0.046 0.000 1.041 192 F HN -0.191 nan 8.300 nan 0.000 0.512 193 M N 1.418 120.577 119.600 -0.735 0.000 2.476 193 M HA 0.146 4.626 4.480 -0.000 0.000 0.262 193 M C 2.357 178.796 176.300 0.231 0.000 1.079 193 M CA 1.284 56.309 55.300 -0.460 0.000 1.104 193 M CB -1.029 30.886 32.600 -1.143 0.000 1.409 193 M HN 0.330 nan 8.290 nan 0.000 0.467 194 G N -0.696 108.319 108.800 0.359 0.000 2.448 194 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 194 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 194 G C 1.442 176.499 174.900 0.263 0.000 1.135 194 G CA 1.064 46.406 45.100 0.404 0.000 0.784 194 G HN 0.569 nan 8.290 nan 0.000 0.543 195 S N -1.147 114.696 115.700 0.238 0.000 2.787 195 S HA 0.400 4.870 4.470 -0.000 0.000 0.255 195 S C 0.356 175.064 174.600 0.181 0.000 1.051 195 S CA 0.403 58.711 58.200 0.180 0.000 1.124 195 S CB 0.429 63.722 63.200 0.156 0.000 1.104 195 S HN 0.550 nan 8.310 nan 0.000 0.623 196 S N 0.846 116.697 115.700 0.252 0.000 2.546 196 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 196 S C -3.499 171.309 174.600 0.347 0.000 1.121 196 S CA -1.497 56.860 58.200 0.261 0.000 0.887 196 S CB 1.255 64.624 63.200 0.283 0.000 1.094 196 S HN 0.027 nan 8.310 nan 0.000 0.474 197 P HA 0.539 nan 4.420 nan 0.000 0.271 197 P C -0.906 176.597 177.300 0.337 0.000 1.218 197 P CA -0.300 62.898 63.100 0.164 0.000 0.780 197 P CB 0.030 31.768 31.700 0.063 0.000 0.901 198 F N -1.331 118.765 119.950 0.243 0.000 2.662 198 F HA 0.687 5.214 4.527 -0.000 0.000 0.312 198 F C -0.577 175.409 175.800 0.310 0.000 1.113 198 F CA -1.528 56.655 58.000 0.306 0.000 0.951 198 F CB 1.391 40.662 39.000 0.451 0.000 1.344 198 F HN -0.000 nan 8.300 nan 0.000 0.462 199 R N 1.404 122.205 120.500 0.502 0.000 2.474 199 R HA 0.772 5.112 4.340 -0.000 0.000 0.295 199 R C -1.312 175.401 176.300 0.688 0.000 0.980 199 R CA -0.792 55.572 56.100 0.440 0.000 0.934 199 R CB 1.998 32.475 30.300 0.294 0.000 1.101 199 R HN 0.683 nan 8.270 nan 0.000 0.469 200 I N 1.244 122.175 120.570 0.602 0.000 2.436 200 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 200 I C 0.326 176.728 176.117 0.476 0.000 1.010 200 I CA -0.321 61.321 61.300 0.569 0.000 1.098 200 I CB 2.226 40.471 38.000 0.408 0.000 1.266 200 I HN 0.779 nan 8.210 nan 0.000 0.434 201 G N 2.713 111.626 108.800 0.189 0.000 2.548 201 G HA2 0.605 4.565 3.960 -0.000 0.000 0.301 201 G HA3 0.605 4.565 3.960 -0.000 0.000 0.301 201 G C -1.659 172.971 174.900 -0.450 0.000 1.349 201 G CA -0.390 44.479 45.100 -0.386 0.000 0.792 201 G HN 0.464 nan 8.290 nan 0.000 0.481 202 T N -1.285 112.848 114.554 -0.701 0.000 2.900 202 T HA 0.783 5.133 4.350 -0.000 0.000 0.303 202 T C -0.686 173.682 174.700 -0.554 0.000 1.142 202 T CA 0.426 62.045 62.100 -0.801 0.000 1.007 202 T CB 1.471 69.560 68.868 -1.298 0.000 1.156 202 T HN 1.923 nan 8.240 nan 0.000 0.490 203 S N 1.464 116.906 115.700 -0.429 0.000 2.570 203 S HA 0.939 5.409 4.470 -0.000 0.000 0.270 203 S C -1.069 173.358 174.600 -0.287 0.000 1.149 203 S CA -0.470 57.607 58.200 -0.205 0.000 0.837 203 S CB 1.451 64.699 63.200 0.080 0.000 1.124 203 S HN 1.458 nan 8.310 nan 0.000 0.465 204 A N 0.873 123.580 122.820 -0.188 0.000 2.594 204 A HA 0.908 5.228 4.320 -0.000 0.000 0.291 204 A C -1.505 176.047 177.584 -0.054 0.000 1.105 204 A CA -0.785 51.100 52.037 -0.253 0.000 0.694 204 A CB 1.355 20.098 19.000 -0.429 0.000 1.291 204 A HN 1.396 nan 8.150 nan 0.000 0.410 205 I N 0.984 121.543 120.570 -0.018 0.000 2.722 205 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 205 I C -1.046 175.195 176.117 0.207 0.000 1.161 205 I CA -0.626 60.722 61.300 0.080 0.000 1.032 205 I CB 2.142 40.150 38.000 0.014 0.000 1.244 205 I HN 1.022 nan 8.210 nan 0.000 0.421 206 N N 3.703 122.530 118.700 0.212 0.000 3.184 206 N HA 0.606 5.346 4.740 -0.000 0.000 0.353 206 N C -1.458 174.103 175.510 0.085 0.000 1.441 206 N CA -0.409 52.778 53.050 0.229 0.000 0.723 206 N CB 0.550 39.160 38.487 0.205 0.000 1.547 206 N HN 0.573 nan 8.380 nan 0.000 0.624 207 D N -2.891 117.514 120.400 0.009 0.000 2.904 207 D HA 0.516 5.156 4.640 -0.000 0.000 0.290 207 D C 0.432 176.673 176.300 -0.098 0.000 1.180 207 D CA -0.313 53.660 54.000 -0.044 0.000 1.065 207 D CB 0.147 40.918 40.800 -0.049 0.000 1.386 207 D HN 0.548 nan 8.370 nan 0.000 0.599 208 A N -0.508 122.247 122.820 -0.110 0.000 2.121 208 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 208 A C 1.745 179.220 177.584 -0.182 0.000 1.154 208 A CA 1.406 53.375 52.037 -0.113 0.000 0.679 208 A CB -0.956 17.995 19.000 -0.081 0.000 0.795 208 A HN 0.393 nan 8.150 nan 0.000 0.458 209 S N -0.777 114.720 115.700 -0.338 0.000 2.555 209 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 209 S C 0.790 175.145 174.600 -0.409 0.000 0.978 209 S CA 0.739 58.610 58.200 -0.548 0.000 0.934 209 S CB -0.172 62.188 63.200 -1.399 0.000 0.766 209 S HN 0.627 nan 8.310 nan 0.000 0.533 210 K N 1.102 121.353 120.400 -0.250 0.000 3.192 210 K HA -0.182 4.137 4.320 -0.000 0.000 0.278 210 K C -0.170 176.372 176.600 -0.097 0.000 1.164 210 K CA 0.314 56.530 56.287 -0.118 0.000 0.816 210 K CB -1.338 31.121 32.500 -0.069 0.000 1.256 210 K HN 0.587 nan 8.250 nan 0.000 0.497 211 E N 0.916 121.032 120.200 -0.140 0.000 2.608 211 E HA -0.045 4.305 4.350 -0.000 0.000 0.259 211 E C -0.554 175.933 176.600 -0.189 0.000 0.951 211 E CA 0.416 56.734 56.400 -0.138 0.000 0.945 211 E CB 0.574 30.172 29.700 -0.171 0.000 0.916 211 E HN 0.190 nan 8.360 nan 0.000 0.477 212 S N 5.107 120.709 115.700 -0.163 0.000 2.488 212 S HA 0.287 4.757 4.470 -0.000 0.000 0.310 212 S C -1.087 173.484 174.600 -0.047 0.000 1.093 212 S CA -0.735 57.453 58.200 -0.020 0.000 1.129 212 S CB -0.113 63.161 63.200 0.123 0.000 0.989 212 S HN 0.382 nan 8.310 nan 0.000 0.479 213 F N 3.428 123.472 119.950 0.157 0.000 2.438 213 F HA 0.399 4.926 4.527 -0.000 0.000 0.356 213 F C 1.009 176.892 175.800 0.139 0.000 1.099 213 F CA -0.324 57.764 58.000 0.147 0.000 1.185 213 F CB 0.830 39.867 39.000 0.061 0.000 1.115 213 F HN 0.467 nan 8.300 nan 0.000 0.526 214 E N 3.931 124.344 120.200 0.355 0.000 2.293 214 E HA 0.503 4.853 4.350 -0.000 0.000 0.270 214 E C -1.188 175.600 176.600 0.313 0.000 0.879 214 E CA -0.875 55.691 56.400 0.277 0.000 0.756 214 E CB 2.757 32.581 29.700 0.207 0.000 1.208 214 E HN 0.247 nan 8.360 nan 0.000 0.428 215 I N 3.419 124.167 120.570 0.296 0.000 2.362 215 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 215 I C 0.411 176.686 176.117 0.262 0.000 0.994 215 I CA -0.368 61.136 61.300 0.341 0.000 1.158 215 I CB 1.269 39.484 38.000 0.358 0.000 1.315 215 I HN 0.575 nan 8.210 nan 0.000 0.451 216 L N 5.834 127.179 121.223 0.203 0.000 2.357 216 L HA 0.221 4.561 4.340 -0.000 0.000 0.211 216 L C 0.516 177.409 176.870 0.039 0.000 1.075 216 L CA 1.135 56.023 54.840 0.080 0.000 0.830 216 L CB -0.061 42.022 42.059 0.039 0.000 0.996 216 L HN 0.521 nan 8.230 nan 0.000 0.467 217 K N -0.662 119.785 120.400 0.079 0.000 2.568 217 K HA 0.582 4.902 4.320 -0.000 0.000 0.273 217 K C -1.337 175.249 176.600 -0.024 0.000 0.951 217 K CA -0.578 55.694 56.287 -0.024 0.000 0.854 217 K CB 2.678 35.130 32.500 -0.081 0.000 1.424 217 K HN -0.239 nan 8.250 nan 0.000 0.427 218 M N 2.298 121.781 119.600 -0.194 0.000 2.322 218 M HA 0.385 4.865 4.480 -0.000 0.000 0.285 218 M C -2.198 173.876 176.300 -0.377 0.000 1.119 218 M CA -0.314 54.754 55.300 -0.386 0.000 0.953 218 M CB 1.979 34.159 32.600 -0.699 0.000 1.701 218 M HN 0.653 nan 8.290 nan 0.000 0.479 219 K N 3.860 124.021 120.400 -0.398 0.000 2.422 219 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 219 K C -1.576 174.832 176.600 -0.320 0.000 0.933 219 K CA -0.778 55.253 56.287 -0.427 0.000 0.798 219 K CB 3.549 35.677 32.500 -0.619 0.000 1.238 219 K HN 0.763 nan 8.250 nan 0.000 0.428 220 L N 2.810 123.867 121.223 -0.277 0.000 2.346 220 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 220 L C -1.683 175.055 176.870 -0.220 0.000 1.007 220 L CA -0.590 54.141 54.840 -0.181 0.000 0.818 220 L CB 0.940 42.879 42.059 -0.199 0.000 1.284 220 L HN 0.585 nan 8.230 nan 0.000 0.424 221 Y N 2.040 122.354 120.300 0.024 0.000 2.409 221 Y HA 0.306 4.856 4.550 -0.000 0.000 0.343 221 Y C 0.027 175.969 175.900 0.068 0.000 0.973 221 Y CA -0.925 57.226 58.100 0.084 0.000 1.064 221 Y CB 1.588 40.102 38.460 0.089 0.000 1.207 221 Y HN 0.514 nan 8.280 nan 0.000 0.452 222 D N 2.485 123.032 120.400 0.244 0.000 2.663 222 D HA 0.272 4.911 4.640 -0.000 0.000 0.243 222 D C 0.455 176.857 176.300 0.170 0.000 1.218 222 D CA 0.393 54.525 54.000 0.220 0.000 0.846 222 D CB 0.014 40.920 40.800 0.177 0.000 1.014 222 D HN 0.814 nan 8.370 nan 0.000 0.476 223 G N -1.411 107.490 108.800 0.168 0.000 2.488 223 G HA2 0.352 4.312 3.960 -0.000 0.000 0.301 223 G HA3 0.352 4.312 3.960 -0.000 0.000 0.301 223 G C -1.251 173.684 174.900 0.058 0.000 1.339 223 G CA -0.651 44.505 45.100 0.093 0.000 0.803 223 G HN -0.010 nan 8.290 nan 0.000 0.482 224 V N 0.527 120.445 119.914 0.007 0.000 2.567 224 V HA 0.631 4.751 4.120 -0.000 0.000 0.289 224 V C 0.369 176.423 176.094 -0.067 0.000 1.049 224 V CA -0.252 62.029 62.300 -0.032 0.000 0.969 224 V CB 0.679 32.481 31.823 -0.036 0.000 0.995 224 V HN 0.807 nan 8.190 nan 0.000 0.471 225 I N 0.000 120.498 120.570 -0.121 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.209 61.300 -0.152 0.000 1.566 225 I CB 0.000 37.814 38.000 -0.310 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494