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 3m4j_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.693 176.870 -0.295 0.000 1.165 3 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 3 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 4 K N 3.868 124.103 120.400 -0.275 0.000 2.211 4 K HA 0.622 4.942 4.320 -0.000 0.000 0.275 4 K C -0.888 175.601 176.600 -0.185 0.000 1.024 4 K CA -0.151 56.008 56.287 -0.212 0.000 0.887 4 K CB 0.442 32.845 32.500 -0.162 0.000 1.084 4 K HN 0.610 nan 8.250 nan 0.000 0.463 5 H N 2.328 121.530 119.070 0.220 0.000 2.754 5 H HA 0.344 4.900 4.556 -0.000 0.000 0.352 5 H C -1.063 174.604 175.328 0.565 0.000 1.213 5 H CA -0.733 55.504 56.048 0.316 0.000 1.244 5 H CB 1.204 31.095 29.762 0.214 0.000 1.843 5 H HN 0.489 nan 8.280 nan 0.000 0.587 6 F N 2.380 122.602 119.950 0.453 0.000 2.453 6 F HA 0.254 4.781 4.527 -0.000 0.000 0.358 6 F C -0.120 175.790 175.800 0.184 0.000 1.129 6 F CA -0.316 57.862 58.000 0.296 0.000 1.200 6 F CB -0.289 38.755 39.000 0.073 0.000 1.431 6 F HN 0.303 nan 8.300 nan 0.000 0.503 7 L N 2.147 123.351 121.223 -0.032 0.000 2.316 7 L HA 0.283 4.622 4.340 -0.000 0.000 0.207 7 L C 0.216 176.963 176.870 -0.206 0.000 1.070 7 L CA 0.319 55.121 54.840 -0.062 0.000 0.820 7 L CB -0.067 42.019 42.059 0.045 0.000 0.992 7 L HN 0.331 nan 8.230 nan 0.000 0.466 8 N N -1.285 117.221 118.700 -0.323 0.000 2.504 8 N HA 0.091 4.831 4.740 -0.000 0.000 0.268 8 N C 0.430 175.692 175.510 -0.414 0.000 1.184 8 N CA 0.275 53.144 53.050 -0.301 0.000 0.875 8 N CB 1.987 40.449 38.487 -0.041 0.000 1.630 8 N HN -0.124 nan 8.380 nan 0.000 0.486 9 T N -1.483 112.841 114.554 -0.384 0.000 2.915 9 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 9 T C 1.485 176.112 174.700 -0.123 0.000 1.071 9 T CA 1.212 63.161 62.100 -0.252 0.000 1.132 9 T CB 0.129 68.923 68.868 -0.123 0.000 0.878 9 T HN 0.398 nan 8.240 nan 0.000 0.479 10 Q N 1.510 121.145 119.800 -0.275 0.000 2.234 10 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 10 Q C 1.542 177.377 176.000 -0.275 0.000 0.980 10 Q CA 1.581 57.114 55.803 -0.449 0.000 0.869 10 Q CB -0.515 27.511 28.738 -1.188 0.000 0.912 10 Q HN 0.566 nan 8.270 nan 0.000 0.436 11 D N -1.480 118.861 120.400 -0.098 0.000 2.323 11 D HA -0.059 4.581 4.640 -0.000 0.000 0.209 11 D C -0.459 175.920 176.300 0.132 0.000 0.973 11 D CA 0.350 54.369 54.000 0.031 0.000 0.874 11 D CB 0.006 40.882 40.800 0.127 0.000 0.930 11 D HN 0.206 nan 8.370 nan 0.000 0.521 12 W N 1.759 123.003 121.300 -0.093 0.000 2.449 12 W HA 0.280 4.940 4.660 -0.000 0.000 0.331 12 W C 0.949 177.445 176.519 -0.039 0.000 1.119 12 W CA -1.042 56.288 57.345 -0.025 0.000 1.240 12 W CB 0.636 30.126 29.460 0.050 0.000 1.251 12 W HN -0.304 nan 8.180 nan 0.000 0.576 13 S N 1.545 117.326 115.700 0.134 0.000 2.614 13 S HA 0.225 4.695 4.470 -0.000 0.000 0.265 13 S C 1.214 175.883 174.600 0.114 0.000 1.303 13 S CA -0.446 57.796 58.200 0.069 0.000 1.000 13 S CB 1.406 64.613 63.200 0.012 0.000 0.935 13 S HN 0.514 nan 8.310 nan 0.000 0.551 14 R N 1.276 121.813 120.500 0.063 0.000 2.096 14 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 14 R C 2.296 178.638 176.300 0.070 0.000 1.127 14 R CA 1.997 58.132 56.100 0.058 0.000 0.968 14 R CB -1.482 28.833 30.300 0.025 0.000 0.861 14 R HN 0.843 nan 8.270 nan 0.000 0.440 15 A N 0.466 123.320 122.820 0.057 0.000 1.933 15 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 15 A C 1.954 179.593 177.584 0.092 0.000 1.175 15 A CA 1.680 53.748 52.037 0.052 0.000 0.628 15 A CB -0.432 18.584 19.000 0.028 0.000 0.814 15 A HN 0.554 nan 8.150 nan 0.000 0.444 16 E N -0.123 120.163 120.200 0.144 0.000 2.046 16 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 16 E C 1.961 178.763 176.600 0.338 0.000 0.982 16 E CA 0.991 57.551 56.400 0.266 0.000 0.800 16 E CB -0.281 29.616 29.700 0.328 0.000 0.756 16 E HN 0.604 nan 8.360 nan 0.000 0.449 17 L N 1.392 122.788 121.223 0.289 0.000 2.046 17 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 17 L C 1.999 178.923 176.870 0.091 0.000 1.077 17 L CA 1.007 55.951 54.840 0.174 0.000 0.747 17 L CB -0.439 41.696 42.059 0.127 0.000 0.896 17 L HN 0.107 nan 8.230 nan 0.000 0.432 18 D N 0.213 120.659 120.400 0.077 0.000 2.144 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 18 D C 2.218 178.538 176.300 0.034 0.000 0.984 18 D CA 1.474 55.498 54.000 0.040 0.000 0.834 18 D CB -0.004 40.814 40.800 0.030 0.000 0.955 18 D HN 0.316 nan 8.370 nan 0.000 0.465 19 A N 0.703 123.557 122.820 0.057 0.000 1.930 19 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 19 A C 2.382 179.984 177.584 0.030 0.000 1.175 19 A CA 0.721 52.784 52.037 0.042 0.000 0.627 19 A CB -0.657 18.384 19.000 0.068 0.000 0.815 19 A HN 0.181 nan 8.150 nan 0.000 0.443 20 L N -0.704 120.550 121.223 0.052 0.000 2.027 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 20 L C 2.533 179.388 176.870 -0.026 0.000 1.074 20 L CA 1.142 55.981 54.840 -0.002 0.000 0.745 20 L CB -0.471 41.548 42.059 -0.066 0.000 0.898 20 L HN 0.386 nan 8.230 nan 0.000 0.433 21 L N -1.054 120.160 121.223 -0.015 0.000 2.141 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 21 L C 2.513 179.369 176.870 -0.023 0.000 1.094 21 L CA 1.211 56.041 54.840 -0.016 0.000 0.763 21 L CB -0.705 41.349 42.059 -0.009 0.000 0.908 21 L HN 0.267 nan 8.230 nan 0.000 0.437 22 T N -1.455 113.081 114.554 -0.030 0.000 2.812 22 T HA -0.199 4.151 4.350 -0.000 0.000 0.264 22 T C 1.824 176.468 174.700 -0.092 0.000 1.042 22 T CA 1.061 63.131 62.100 -0.050 0.000 1.140 22 T CB -0.035 68.807 68.868 -0.043 0.000 0.870 22 T HN 0.161 nan 8.240 nan 0.000 0.445 23 Q N 1.493 121.228 119.800 -0.108 0.000 2.167 23 Q HA 0.102 4.441 4.340 -0.000 0.000 0.202 23 Q C 2.212 178.094 176.000 -0.196 0.000 0.970 23 Q CA 1.688 57.355 55.803 -0.227 0.000 0.855 23 Q CB -0.684 27.934 28.738 -0.200 0.000 0.911 23 Q HN 0.485 nan 8.270 nan 0.000 0.438 24 A N 0.297 123.098 122.820 -0.031 0.000 1.877 24 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 24 A C 2.303 179.907 177.584 0.033 0.000 1.186 24 A CA 1.920 54.008 52.037 0.086 0.000 0.620 24 A CB -1.210 17.830 19.000 0.065 0.000 0.822 24 A HN 0.511 nan 8.150 nan 0.000 0.443 25 A N -0.555 122.244 122.820 -0.034 0.000 1.933 25 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 25 A C 2.209 179.738 177.584 -0.092 0.000 1.175 25 A CA 1.488 53.484 52.037 -0.068 0.000 0.628 25 A CB -0.546 18.420 19.000 -0.056 0.000 0.814 25 A HN 0.568 nan 8.150 nan 0.000 0.444 26 L N -1.813 119.339 121.223 -0.119 0.000 2.056 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 26 L C 2.393 179.213 176.870 -0.083 0.000 1.078 26 L CA 1.412 56.163 54.840 -0.149 0.000 0.749 26 L CB -0.283 41.621 42.059 -0.258 0.000 0.901 26 L HN 0.491 nan 8.230 nan 0.000 0.433 27 F N 0.185 120.099 119.950 -0.060 0.000 2.216 27 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 27 F C 2.579 178.315 175.800 -0.106 0.000 1.085 27 F CA 0.985 58.961 58.000 -0.040 0.000 1.326 27 F CB -0.001 39.008 39.000 0.016 0.000 1.027 27 F HN 0.069 nan 8.300 nan 0.000 0.497 28 K N 0.588 120.927 120.400 -0.102 0.000 2.283 28 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 28 K C 1.933 178.416 176.600 -0.194 0.000 1.048 28 K CA 0.940 56.930 56.287 -0.496 0.000 0.948 28 K CB 0.092 32.190 32.500 -0.671 0.000 0.742 28 K HN 0.210 nan 8.250 nan 0.000 0.458 29 R N -0.342 120.107 120.500 -0.084 0.000 2.140 29 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 29 R C 0.014 176.314 176.300 0.000 0.000 1.059 29 R CA 0.480 56.554 56.100 -0.043 0.000 1.000 29 R CB 0.274 30.549 30.300 -0.043 0.000 0.910 29 R HN 0.086 nan 8.270 nan 0.000 0.455 30 N N 1.427 120.153 118.700 0.043 0.000 2.716 30 N HA 0.040 4.780 4.740 -0.000 0.000 0.253 30 N C 0.144 175.737 175.510 0.139 0.000 1.170 30 N CA -0.051 53.044 53.050 0.074 0.000 0.807 30 N CB 1.656 40.185 38.487 0.070 0.000 1.183 30 N HN 0.214 nan 8.380 nan 0.000 0.524 31 K N 0.599 121.051 120.400 0.087 0.000 2.148 31 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 31 K C 0.320 176.912 176.600 -0.013 0.000 1.050 31 K CA 0.622 56.948 56.287 0.065 0.000 0.942 31 K CB 0.292 32.831 32.500 0.065 0.000 0.724 31 K HN 0.256 nan 8.250 nan 0.000 0.446 32 L N 1.588 122.806 121.223 -0.009 0.000 2.305 32 L HA 0.419 4.758 4.340 -0.000 0.000 0.281 32 L C 0.412 177.271 176.870 -0.019 0.000 1.085 32 L CA -0.463 54.340 54.840 -0.062 0.000 0.813 32 L CB 1.589 43.609 42.059 -0.064 0.000 1.157 32 L HN 0.350 nan 8.230 nan 0.000 0.436 33 G N 0.293 109.060 108.800 -0.055 0.000 2.721 33 G HA2 0.426 4.386 3.960 -0.000 0.000 0.296 33 G HA3 0.426 4.386 3.960 -0.000 0.000 0.296 33 G C -0.404 174.483 174.900 -0.022 0.000 1.383 33 G CA 0.049 45.158 45.100 0.014 0.000 0.788 33 G HN 0.485 nan 8.290 nan 0.000 0.500 34 S N -1.408 114.304 115.700 0.020 0.000 2.749 34 S HA 0.199 4.669 4.470 -0.000 0.000 0.246 34 S C 0.826 175.445 174.600 0.031 0.000 1.023 34 S CA 0.070 58.275 58.200 0.008 0.000 1.012 34 S CB 0.887 64.094 63.200 0.012 0.000 0.942 34 S HN 0.417 nan 8.310 nan 0.000 0.531 35 E N 1.753 121.989 120.200 0.059 0.000 2.267 35 E HA 0.070 4.420 4.350 -0.000 0.000 0.197 35 E C 0.879 177.512 176.600 0.055 0.000 0.998 35 E CA 0.993 57.444 56.400 0.085 0.000 0.830 35 E CB -0.253 29.548 29.700 0.168 0.000 0.751 35 E HN 0.595 nan 8.360 nan 0.000 0.491 36 L N 0.154 121.391 121.223 0.024 0.000 3.202 36 L HA 0.220 4.560 4.340 -0.000 0.000 0.278 36 L C 0.194 177.081 176.870 0.028 0.000 1.268 36 L CA -0.458 54.400 54.840 0.030 0.000 1.034 36 L CB 0.340 42.412 42.059 0.022 0.000 1.407 36 L HN -0.108 nan 8.230 nan 0.000 0.581 37 K N 1.157 121.570 120.400 0.021 0.000 2.472 37 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 37 K C 1.300 177.920 176.600 0.034 0.000 1.028 37 K CA 1.097 57.396 56.287 0.019 0.000 1.045 37 K CB 0.372 32.880 32.500 0.013 0.000 0.902 37 K HN 0.327 nan 8.250 nan 0.000 0.478 38 G N 3.022 111.847 108.800 0.041 0.000 2.175 38 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.265 38 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.265 38 G C -0.126 174.809 174.900 0.059 0.000 0.979 38 G CA 0.423 45.551 45.100 0.046 0.000 0.663 38 G HN 0.528 nan 8.290 nan 0.000 0.533 39 K N 0.331 120.772 120.400 0.068 0.000 2.168 39 K HA 0.789 5.109 4.320 -0.000 0.000 0.239 39 K C 0.399 177.061 176.600 0.103 0.000 0.999 39 K CA 0.181 56.515 56.287 0.078 0.000 0.900 39 K CB 1.734 34.277 32.500 0.071 0.000 1.111 39 K HN 0.730 nan 8.250 nan 0.000 0.452 40 S N -0.378 115.387 115.700 0.109 0.000 2.588 40 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 40 S C -0.762 173.901 174.600 0.103 0.000 1.130 40 S CA -0.939 57.339 58.200 0.130 0.000 0.855 40 S CB 1.457 64.753 63.200 0.160 0.000 1.116 40 S HN 0.595 nan 8.310 nan 0.000 0.472 41 I N 0.833 121.453 120.570 0.084 0.000 2.582 41 I HA 0.751 4.921 4.170 -0.000 0.000 0.292 41 I C -0.911 175.214 176.117 0.012 0.000 1.066 41 I CA -1.108 60.216 61.300 0.040 0.000 1.053 41 I CB 1.872 39.883 38.000 0.018 0.000 1.241 41 I HN 1.034 nan 8.210 nan 0.000 0.421 42 A N 8.339 131.153 122.820 -0.010 0.000 2.253 42 A HA 0.597 4.917 4.320 -0.000 0.000 0.316 42 A C -0.844 176.642 177.584 -0.164 0.000 1.327 42 A CA -0.521 51.498 52.037 -0.030 0.000 0.917 42 A CB 0.224 19.244 19.000 0.033 0.000 1.162 42 A HN 0.698 nan 8.150 nan 0.000 0.535 43 L N 4.061 125.166 121.223 -0.196 0.000 2.282 43 L HA 0.281 4.621 4.340 -0.000 0.000 0.287 43 L C -0.625 175.958 176.870 -0.478 0.000 1.075 43 L CA -0.564 54.022 54.840 -0.422 0.000 0.839 43 L CB 0.868 42.783 42.059 -0.240 0.000 1.219 43 L HN 0.401 nan 8.230 nan 0.000 0.434 44 V N 3.873 123.436 119.914 -0.584 0.000 2.368 44 V HA 0.269 4.389 4.120 -0.000 0.000 0.266 44 V C -0.138 175.567 176.094 -0.649 0.000 1.045 44 V CA -0.158 61.848 62.300 -0.490 0.000 0.899 44 V CB 0.412 32.011 31.823 -0.372 0.000 1.006 44 V HN 0.338 nan 8.190 nan 0.000 0.470 45 F N 4.424 124.181 119.950 -0.321 0.000 2.411 45 F HA 0.512 5.039 4.527 -0.000 0.000 0.352 45 F C 0.569 176.155 175.800 -0.357 0.000 1.123 45 F CA -0.613 57.231 58.000 -0.261 0.000 1.044 45 F CB 1.309 40.198 39.000 -0.184 0.000 1.135 45 F HN 0.361 nan 8.300 nan 0.000 0.461 46 F N 1.115 121.083 119.950 0.030 0.000 2.727 46 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 46 F C 0.202 175.956 175.800 -0.076 0.000 1.097 46 F CA -0.201 57.803 58.000 0.007 0.000 1.330 46 F CB -0.027 38.980 39.000 0.013 0.000 1.084 46 F HN 0.364 nan 8.300 nan 0.000 0.578 47 N N -1.349 117.325 118.700 -0.042 0.000 2.525 47 N HA 0.385 5.125 4.740 -0.000 0.000 0.270 47 N C -2.760 172.634 175.510 -0.194 0.000 1.321 47 N CA -1.758 51.139 53.050 -0.255 0.000 0.797 47 N CB 1.000 38.939 38.487 -0.914 0.000 1.529 47 N HN -0.347 nan 8.380 nan 0.000 0.491 48 P HA 0.180 nan 4.420 nan 0.000 0.270 48 P C -0.935 176.290 177.300 -0.125 0.000 1.227 48 P CA -0.066 62.960 63.100 -0.124 0.000 0.788 48 P CB 0.576 32.250 31.700 -0.044 0.000 0.926 49 S N 0.655 116.243 115.700 -0.188 0.000 2.578 49 S HA 0.470 4.940 4.470 -0.000 0.000 0.285 49 S C -0.391 174.108 174.600 -0.168 0.000 1.126 49 S CA -0.595 57.514 58.200 -0.152 0.000 0.878 49 S CB 0.595 63.633 63.200 -0.271 0.000 1.091 49 S HN 0.407 nan 8.310 nan 0.000 0.450 50 M N 3.140 122.707 119.600 -0.055 0.000 2.902 50 M HA 0.394 4.874 4.480 -0.000 0.000 0.225 50 M C 1.512 177.808 176.300 -0.008 0.000 1.711 50 M CA 0.841 56.113 55.300 -0.047 0.000 1.213 50 M CB -0.774 31.816 32.600 -0.016 0.000 1.265 50 M HN 0.768 nan 8.290 nan 0.000 0.577 51 R N -0.165 120.360 120.500 0.040 0.000 2.062 51 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 51 R C 2.018 178.379 176.300 0.102 0.000 1.136 51 R CA 2.383 58.517 56.100 0.057 0.000 0.948 51 R CB -0.690 29.652 30.300 0.070 0.000 0.845 51 R HN 0.414 nan 8.270 nan 0.000 0.430 52 T N 0.946 115.614 114.554 0.191 0.000 2.652 52 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 52 T C 1.817 176.781 174.700 0.440 0.000 1.039 52 T CA 1.264 63.586 62.100 0.370 0.000 1.153 52 T CB -0.202 68.977 68.868 0.517 0.000 0.863 52 T HN 0.170 nan 8.240 nan 0.000 0.428 53 R N 0.903 121.543 120.500 0.234 0.000 2.073 53 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 53 R C 2.349 178.732 176.300 0.140 0.000 1.134 53 R CA 1.955 58.151 56.100 0.161 0.000 0.952 53 R CB -1.129 28.967 30.300 -0.341 0.000 0.850 53 R HN 0.372 nan 8.270 nan 0.000 0.433 54 T N 0.846 115.433 114.554 0.055 0.000 2.708 54 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 54 T C 1.944 176.667 174.700 0.038 0.000 1.037 54 T CA 2.021 64.138 62.100 0.027 0.000 1.146 54 T CB -0.321 68.544 68.868 -0.006 0.000 0.865 54 T HN 0.545 nan 8.240 nan 0.000 0.435 55 S N 1.251 116.967 115.700 0.026 0.000 2.368 55 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 55 S C 1.842 176.399 174.600 -0.072 0.000 1.030 55 S CA 0.903 59.062 58.200 -0.068 0.000 0.999 55 S CB -0.964 62.146 63.200 -0.149 0.000 0.844 55 S HN 0.340 nan 8.310 nan 0.000 0.459 56 F N 2.287 122.257 119.950 0.032 0.000 2.113 56 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 56 F C 2.775 178.581 175.800 0.011 0.000 1.103 56 F CA 1.432 59.448 58.000 0.026 0.000 1.248 56 F CB -0.653 38.387 39.000 0.066 0.000 0.999 56 F HN 0.317 nan 8.300 nan 0.000 0.475 57 E N 0.440 120.768 120.200 0.213 0.000 2.058 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 57 E C 2.232 178.882 176.600 0.082 0.000 0.997 57 E CA 1.519 57.976 56.400 0.094 0.000 0.801 57 E CB -0.346 29.378 29.700 0.041 0.000 0.746 57 E HN 0.395 nan 8.360 nan 0.000 0.450 58 L N 0.023 121.290 121.223 0.072 0.000 2.093 58 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 58 L C 2.592 179.523 176.870 0.101 0.000 1.085 58 L CA 1.041 55.948 54.840 0.112 0.000 0.755 58 L CB -0.531 41.561 42.059 0.056 0.000 0.904 58 L HN 0.340 nan 8.230 nan 0.000 0.435 59 G N -0.506 108.299 108.800 0.008 0.000 2.418 59 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 59 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 59 G C 1.761 176.634 174.900 -0.044 0.000 1.158 59 G CA 0.778 45.834 45.100 -0.073 0.000 0.771 59 G HN 0.463 nan 8.290 nan 0.000 0.545 60 A N 0.447 123.293 122.820 0.043 0.000 1.902 60 A HA 0.079 4.398 4.320 -0.000 0.000 0.217 60 A C 2.163 179.783 177.584 0.060 0.000 1.181 60 A CA 1.619 53.687 52.037 0.052 0.000 0.623 60 A CB -0.544 18.501 19.000 0.074 0.000 0.818 60 A HN 0.439 nan 8.150 nan 0.000 0.443 61 F N 0.955 120.886 119.950 -0.030 0.000 2.102 61 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 61 F C 2.337 178.124 175.800 -0.022 0.000 1.105 61 F CA 2.150 60.142 58.000 -0.013 0.000 1.239 61 F CB -0.601 38.389 39.000 -0.015 0.000 0.991 61 F HN 0.325 nan 8.300 nan 0.000 0.474 62 Q N 0.149 119.756 119.800 -0.322 0.000 2.291 62 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 62 Q C 1.586 177.384 176.000 -0.337 0.000 0.976 62 Q CA 1.194 56.748 55.803 -0.415 0.000 0.875 62 Q CB -0.198 28.429 28.738 -0.185 0.000 0.927 62 Q HN 0.468 nan 8.270 nan 0.000 0.450 63 L N -0.621 120.449 121.223 -0.255 0.000 2.685 63 L HA 0.263 4.602 4.340 -0.000 0.000 0.233 63 L C 0.862 177.658 176.870 -0.124 0.000 1.173 63 L CA 0.116 54.843 54.840 -0.189 0.000 0.961 63 L CB 0.059 42.006 42.059 -0.188 0.000 1.217 63 L HN 0.341 nan 8.230 nan 0.000 0.478 64 G N -0.014 108.683 108.800 -0.171 0.000 2.162 64 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 64 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 64 G C 0.486 175.386 174.900 -0.001 0.000 0.976 64 G CA 0.063 45.106 45.100 -0.094 0.000 0.655 64 G HN 0.542 nan 8.290 nan 0.000 0.533 65 G N -1.493 107.322 108.800 0.024 0.000 2.795 65 G HA2 0.671 4.631 3.960 -0.000 0.000 0.267 65 G HA3 0.671 4.631 3.960 -0.000 0.000 0.267 65 G C -0.827 174.183 174.900 0.183 0.000 1.362 65 G CA -0.174 44.983 45.100 0.095 0.000 1.048 65 G HN 0.950 nan 8.290 nan 0.000 0.547 66 H N -1.538 117.582 119.070 0.083 0.000 2.856 66 H HA 0.627 5.183 4.556 -0.000 0.000 0.355 66 H C -0.494 174.882 175.328 0.080 0.000 1.079 66 H CA -0.185 55.919 56.048 0.094 0.000 1.240 66 H CB 1.615 31.421 29.762 0.073 0.000 1.701 66 H HN 0.675 nan 8.280 nan 0.000 0.527 67 A N 4.211 126.796 122.820 -0.391 0.000 2.305 67 A HA 0.593 4.913 4.320 -0.000 0.000 0.322 67 A C -0.950 176.494 177.584 -0.235 0.000 1.187 67 A CA -0.651 51.275 52.037 -0.187 0.000 0.825 67 A CB 0.903 19.854 19.000 -0.081 0.000 1.164 67 A HN 0.477 nan 8.150 nan 0.000 0.498 68 V N 3.707 123.616 119.914 -0.009 0.000 2.347 68 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 68 V C -0.137 175.976 176.094 0.033 0.000 1.021 68 V CA -0.469 61.866 62.300 0.059 0.000 0.847 68 V CB 1.317 33.208 31.823 0.114 0.000 0.990 68 V HN 0.627 nan 8.190 nan 0.000 0.444 69 V N 7.344 127.284 119.914 0.043 0.000 2.432 69 V HA 0.429 4.548 4.120 -0.000 0.000 0.271 69 V C 0.018 176.148 176.094 0.060 0.000 1.046 69 V CA -0.179 62.174 62.300 0.089 0.000 0.945 69 V CB 1.137 33.022 31.823 0.104 0.000 0.992 69 V HN 0.607 nan 8.190 nan 0.000 0.471 70 L N 5.168 126.421 121.223 0.051 0.000 2.354 70 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 70 L C -0.366 176.485 176.870 -0.032 0.000 1.005 70 L CA -0.581 54.254 54.840 -0.009 0.000 0.819 70 L CB 2.159 44.199 42.059 -0.032 0.000 1.311 70 L HN 0.572 nan 8.230 nan 0.000 0.423 71 Q N 2.468 122.221 119.800 -0.078 0.000 2.891 71 Q HA 0.311 4.651 4.340 -0.000 0.000 0.242 71 Q C -2.551 173.362 176.000 -0.144 0.000 0.959 71 Q CA -1.901 53.832 55.803 -0.116 0.000 0.707 71 Q CB 1.720 30.420 28.738 -0.063 0.000 1.283 71 Q HN 0.268 nan 8.270 nan 0.000 0.480 72 P HA -0.103 nan 4.420 nan 0.000 0.263 72 P C 0.943 178.255 177.300 0.020 0.000 1.175 72 P CA 1.448 64.499 63.100 -0.082 0.000 0.761 72 P CB 0.593 32.244 31.700 -0.082 0.000 0.794 73 G N 2.062 110.895 108.800 0.056 0.000 2.234 73 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 73 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 73 G C 1.054 175.957 174.900 0.004 0.000 0.987 73 G CA 0.399 45.541 45.100 0.068 0.000 0.625 73 G HN 0.487 nan 8.290 nan 0.000 0.532 74 K N 0.113 120.489 120.400 -0.041 0.000 2.324 74 K HA 0.253 4.573 4.320 -0.000 0.000 0.222 74 K C 1.941 178.473 176.600 -0.113 0.000 1.107 74 K CA 1.710 57.960 56.287 -0.062 0.000 0.873 74 K CB -0.392 32.075 32.500 -0.054 0.000 1.270 74 K HN 0.461 nan 8.250 nan 0.000 0.456 75 D N 0.110 120.432 120.400 -0.131 0.000 2.470 75 D HA 0.188 4.828 4.640 -0.000 0.000 0.238 75 D C 0.599 176.743 176.300 -0.261 0.000 1.054 75 D CA -0.142 53.752 54.000 -0.176 0.000 0.896 75 D CB 0.055 40.783 40.800 -0.121 0.000 1.118 75 D HN 0.138 nan 8.370 nan 0.000 0.497 76 A N -0.209 122.492 122.820 -0.199 0.000 2.256 76 A HA 0.564 4.884 4.320 -0.000 0.000 0.318 76 A C -0.920 176.554 177.584 -0.183 0.000 1.103 76 A CA -0.812 51.106 52.037 -0.198 0.000 0.860 76 A CB 0.278 19.247 19.000 -0.051 0.000 1.182 76 A HN 0.237 nan 8.150 nan 0.000 0.501 77 W N 0.551 121.868 121.300 0.029 0.000 2.218 77 W HA 0.412 5.072 4.660 -0.000 0.000 0.326 77 W C -1.923 174.631 176.519 0.058 0.000 1.276 77 W CA -1.794 55.572 57.345 0.036 0.000 1.210 77 W CB 0.226 29.701 29.460 0.026 0.000 1.143 77 W HN 0.434 nan 8.180 nan 0.000 0.563 78 P HA 0.088 nan 4.420 nan 0.000 0.268 78 P C -0.514 176.915 177.300 0.214 0.000 1.204 78 P CA 0.498 63.756 63.100 0.263 0.000 0.768 78 P CB 0.900 32.732 31.700 0.220 0.000 0.842 79 I N 1.533 122.244 120.570 0.234 0.000 2.525 79 I HA 0.333 4.502 4.170 -0.000 0.000 0.301 79 I C 0.789 176.831 176.117 -0.126 0.000 0.992 79 I CA -0.862 60.444 61.300 0.010 0.000 1.162 79 I CB 1.561 39.538 38.000 -0.038 0.000 1.332 79 I HN 0.312 nan 8.210 nan 0.000 0.458 80 E N 3.252 123.221 120.200 -0.384 0.000 2.214 80 E HA 0.399 4.748 4.350 -0.000 0.000 0.274 80 E C -0.861 175.207 176.600 -0.888 0.000 0.977 80 E CA -0.074 56.098 56.400 -0.381 0.000 0.827 80 E CB 1.082 30.619 29.700 -0.272 0.000 1.130 80 E HN 0.429 nan 8.360 nan 0.000 0.394 81 F N 0.462 120.193 119.950 -0.366 0.000 2.778 81 F HA 0.308 4.835 4.527 -0.000 0.000 0.314 81 F C 0.337 176.040 175.800 -0.163 0.000 1.073 81 F CA -0.523 57.273 58.000 -0.341 0.000 1.218 81 F CB 0.200 39.085 39.000 -0.191 0.000 1.037 81 F HN 0.309 nan 8.300 nan 0.000 0.594 82 N N 2.228 120.978 118.700 0.083 0.000 2.492 82 N HA 0.186 4.926 4.740 -0.000 0.000 0.260 82 N C -0.370 175.291 175.510 0.250 0.000 1.215 82 N CA 0.205 53.336 53.050 0.135 0.000 0.923 82 N CB 0.925 39.466 38.487 0.090 0.000 1.092 82 N HN 0.086 nan 8.380 nan 0.000 0.448 83 L N 0.380 121.722 121.223 0.199 0.000 2.350 83 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 83 L C 1.537 178.446 176.870 0.066 0.000 1.099 83 L CA -0.306 54.625 54.840 0.152 0.000 0.808 83 L CB 0.939 43.065 42.059 0.112 0.000 1.149 83 L HN 0.796 nan 8.230 nan 0.000 0.442 84 G N 1.719 110.520 108.800 0.002 0.000 2.186 84 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.266 84 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.266 84 G C 0.417 175.321 174.900 0.006 0.000 0.982 84 G CA 0.566 45.659 45.100 -0.012 0.000 0.670 84 G HN 0.581 nan 8.290 nan 0.000 0.533 85 T N -0.249 114.324 114.554 0.033 0.000 2.849 85 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 85 T C 0.652 175.364 174.700 0.020 0.000 1.004 85 T CA -0.211 61.908 62.100 0.032 0.000 1.021 85 T CB 2.116 71.014 68.868 0.050 0.000 1.013 85 T HN 0.309 nan 8.240 nan 0.000 0.527 86 V N 3.416 123.338 119.914 0.014 0.000 2.353 86 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 86 V C 0.578 176.678 176.094 0.010 0.000 1.049 86 V CA -0.157 62.146 62.300 0.005 0.000 0.896 86 V CB 0.241 32.065 31.823 0.001 0.000 1.025 86 V HN 0.831 nan 8.190 nan 0.000 0.475 87 M N 5.128 124.733 119.600 0.008 0.000 3.268 87 M HA 0.101 4.581 4.480 -0.000 0.000 0.249 87 M C 0.174 176.474 176.300 -0.001 0.000 1.527 87 M CA 0.105 55.410 55.300 0.008 0.000 1.645 87 M CB -0.476 32.127 32.600 0.005 0.000 1.193 87 M HN 0.786 nan 8.290 nan 0.000 0.534 88 D N -0.964 119.440 120.400 0.007 0.000 2.513 88 D HA 0.216 4.856 4.640 -0.000 0.000 0.222 88 D C 0.825 177.134 176.300 0.015 0.000 1.210 88 D CA -0.309 53.694 54.000 0.006 0.000 0.825 88 D CB 0.286 41.089 40.800 0.005 0.000 1.037 88 D HN 0.372 nan 8.370 nan 0.000 0.506 89 G N -0.032 108.781 108.800 0.022 0.000 2.882 89 G HA2 0.100 4.060 3.960 -0.000 0.000 0.164 89 G HA3 0.100 4.060 3.960 -0.000 0.000 0.164 89 G C 0.472 175.396 174.900 0.040 0.000 1.429 89 G CA -0.314 44.805 45.100 0.032 0.000 1.059 89 G HN -0.015 nan 8.290 nan 0.000 0.581 90 D N 0.419 120.851 120.400 0.054 0.000 2.323 90 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 90 D C 1.307 177.655 176.300 0.080 0.000 0.973 90 D CA 0.874 54.916 54.000 0.071 0.000 0.874 90 D CB -0.122 40.727 40.800 0.082 0.000 0.930 90 D HN 0.365 nan 8.370 nan 0.000 0.521 91 T N -0.378 114.213 114.554 0.062 0.000 2.814 91 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 91 T C 0.996 175.708 174.700 0.020 0.000 0.956 91 T CA -0.451 61.679 62.100 0.051 0.000 1.123 91 T CB 2.108 70.987 68.868 0.019 0.000 0.902 91 T HN -0.217 nan 8.240 nan 0.000 0.528 92 E N 2.142 122.356 120.200 0.023 0.000 2.140 92 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 92 E C 0.844 177.380 176.600 -0.106 0.000 0.973 92 E CA 0.827 57.190 56.400 -0.061 0.000 0.829 92 E CB 0.365 30.000 29.700 -0.107 0.000 0.781 92 E HN 0.980 nan 8.360 nan 0.000 0.466 93 E N -0.821 119.333 120.200 -0.076 0.000 2.416 93 E HA 0.343 4.693 4.350 -0.000 0.000 0.273 93 E C -0.537 175.996 176.600 -0.112 0.000 0.935 93 E CA -0.788 55.556 56.400 -0.092 0.000 0.784 93 E CB 1.623 31.262 29.700 -0.103 0.000 1.301 93 E HN -0.102 nan 8.360 nan 0.000 0.454 94 H N 1.011 119.950 119.070 -0.218 0.000 2.472 94 H HA 0.185 4.741 4.556 -0.000 0.000 0.335 94 H C 0.735 175.810 175.328 -0.421 0.000 1.136 94 H CA -0.513 55.348 56.048 -0.312 0.000 1.264 94 H CB 1.873 31.467 29.762 -0.280 0.000 1.486 94 H HN 0.703 nan 8.280 nan 0.000 0.517 95 I N 4.270 124.400 120.570 -0.734 0.000 2.315 95 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 95 I C 2.117 177.950 176.117 -0.472 0.000 1.125 95 I CA 1.952 62.837 61.300 -0.692 0.000 1.392 95 I CB -0.691 36.743 38.000 -0.942 0.000 1.065 95 I HN 0.711 nan 8.210 nan 0.000 0.424 96 A N -0.312 122.243 122.820 -0.442 0.000 1.940 96 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 96 A C 2.166 179.530 177.584 -0.367 0.000 1.176 96 A CA 2.054 53.603 52.037 -0.814 0.000 0.631 96 A CB -0.668 17.813 19.000 -0.864 0.000 0.814 96 A HN 0.502 nan 8.150 nan 0.000 0.446 97 E N -0.672 119.381 120.200 -0.244 0.000 2.051 97 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 97 E C 2.070 178.593 176.600 -0.129 0.000 0.979 97 E CA 0.977 57.281 56.400 -0.160 0.000 0.803 97 E CB -0.436 29.187 29.700 -0.127 0.000 0.761 97 E HN 0.261 nan 8.360 nan 0.000 0.451 98 V N 1.106 120.934 119.914 -0.142 0.000 2.282 98 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 98 V C 2.219 178.289 176.094 -0.041 0.000 1.057 98 V CA 2.085 64.337 62.300 -0.080 0.000 1.032 98 V CB -0.868 30.893 31.823 -0.103 0.000 0.645 98 V HN 0.363 nan 8.190 nan 0.000 0.447 99 A N -0.520 122.245 122.820 -0.092 0.000 1.930 99 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 99 A C 2.352 179.964 177.584 0.047 0.000 1.175 99 A CA 1.691 53.748 52.037 0.035 0.000 0.627 99 A CB -0.447 18.579 19.000 0.044 0.000 0.815 99 A HN 0.522 nan 8.150 nan 0.000 0.443 100 R N -0.849 119.646 120.500 -0.009 0.000 2.073 100 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 100 R C 2.040 178.290 176.300 -0.083 0.000 1.120 100 R CA 1.294 57.382 56.100 -0.020 0.000 0.967 100 R CB -0.439 29.840 30.300 -0.036 0.000 0.862 100 R HN 0.373 nan 8.270 nan 0.000 0.436 101 V N 1.475 121.314 119.914 -0.126 0.000 2.270 101 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 101 V C 2.318 178.183 176.094 -0.382 0.000 1.043 101 V CA 1.662 63.801 62.300 -0.269 0.000 1.014 101 V CB -0.421 31.279 31.823 -0.204 0.000 0.645 101 V HN 0.299 nan 8.190 nan 0.000 0.447 102 L N 0.461 121.602 121.223 -0.137 0.000 2.081 102 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 102 L C 2.526 179.400 176.870 0.006 0.000 1.080 102 L CA 1.811 56.651 54.840 0.001 0.000 0.754 102 L CB -1.110 41.034 42.059 0.142 0.000 0.893 102 L HN 0.525 nan 8.230 nan 0.000 0.433 103 G N -0.800 108.002 108.800 0.003 0.000 2.535 103 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.218 103 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.218 103 G C 1.638 176.538 174.900 0.001 0.000 1.122 103 G CA 0.154 45.276 45.100 0.035 0.000 0.769 103 G HN 0.198 nan 8.290 nan 0.000 0.549 104 R N -0.910 119.526 120.500 -0.107 0.000 2.254 104 R HA 0.203 4.543 4.340 -0.000 0.000 0.195 104 R C 1.475 177.813 176.300 0.064 0.000 0.957 104 R CA 0.210 56.257 56.100 -0.088 0.000 1.024 104 R CB -0.279 29.892 30.300 -0.214 0.000 0.952 104 R HN 0.610 nan 8.270 nan 0.000 0.484 105 Y N 0.070 120.405 120.300 0.058 0.000 2.351 105 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 105 Y C 1.405 177.342 175.900 0.061 0.000 1.153 105 Y CA -0.251 57.882 58.100 0.056 0.000 1.193 105 Y CB 0.385 38.880 38.460 0.059 0.000 1.187 105 Y HN -0.244 nan 8.280 nan 0.000 0.524 106 V N -1.817 118.245 119.914 0.247 0.000 3.096 106 V HA 0.271 4.391 4.120 -0.000 0.000 0.319 106 V C -0.075 176.095 176.094 0.127 0.000 1.082 106 V CA -0.718 61.682 62.300 0.166 0.000 1.022 106 V CB 1.662 33.575 31.823 0.150 0.000 1.103 106 V HN 0.212 nan 8.190 nan 0.000 0.455 107 D N 0.507 120.972 120.400 0.109 0.000 2.367 107 D HA 0.316 4.956 4.640 -0.000 0.000 0.207 107 D C 0.042 176.400 176.300 0.097 0.000 1.034 107 D CA 0.737 54.795 54.000 0.096 0.000 0.861 107 D CB 1.024 41.876 40.800 0.087 0.000 0.943 107 D HN 0.396 nan 8.370 nan 0.000 0.515 108 L N 0.777 122.056 121.223 0.093 0.000 2.466 108 L HA 0.468 4.808 4.340 -0.000 0.000 0.258 108 L C -1.140 175.760 176.870 0.049 0.000 0.973 108 L CA -0.642 54.249 54.840 0.085 0.000 0.826 108 L CB 3.131 45.237 42.059 0.078 0.000 1.372 108 L HN -0.275 nan 8.230 nan 0.000 0.409 109 I N 1.407 121.999 120.570 0.037 0.000 2.439 109 I HA 0.453 4.623 4.170 -0.000 0.000 0.285 109 I C 0.223 176.238 176.117 -0.170 0.000 1.021 109 I CA -0.401 60.871 61.300 -0.046 0.000 1.091 109 I CB 1.983 40.002 38.000 0.032 0.000 1.242 109 I HN 0.640 nan 8.210 nan 0.000 0.439 110 G N 4.887 113.494 108.800 -0.322 0.000 2.367 110 G HA2 0.574 4.534 3.960 -0.000 0.000 0.314 110 G HA3 0.574 4.534 3.960 -0.000 0.000 0.314 110 G C -1.262 173.306 174.900 -0.553 0.000 1.130 110 G CA -0.454 44.367 45.100 -0.466 0.000 0.864 110 G HN 0.373 nan 8.290 nan 0.000 0.486 111 V N 2.462 122.087 119.914 -0.481 0.000 2.760 111 V HA 0.855 4.975 4.120 -0.000 0.000 0.309 111 V C -0.872 175.057 176.094 -0.275 0.000 1.077 111 V CA -1.199 60.817 62.300 -0.473 0.000 0.910 111 V CB 2.038 33.497 31.823 -0.607 0.000 1.008 111 V HN 0.899 nan 8.190 nan 0.000 0.424 112 R N 5.186 125.560 120.500 -0.210 0.000 2.476 112 R HA 0.871 5.211 4.340 -0.000 0.000 0.305 112 R C -1.067 175.298 176.300 0.109 0.000 0.965 112 R CA 0.378 56.448 56.100 -0.050 0.000 0.867 112 R CB 1.756 32.032 30.300 -0.040 0.000 1.176 112 R HN 1.156 nan 8.270 nan 0.000 0.447 113 A N 5.370 128.257 122.820 0.111 0.000 2.611 113 A HA 0.463 4.782 4.320 -0.000 0.000 0.282 113 A C -1.448 176.266 177.584 0.217 0.000 1.114 113 A CA -0.683 51.408 52.037 0.090 0.000 0.800 113 A CB 0.313 19.246 19.000 -0.112 0.000 1.325 113 A HN 0.504 nan 8.150 nan 0.000 0.411 114 F N 2.488 122.485 119.950 0.078 0.000 2.440 114 F HA 0.438 4.965 4.527 -0.000 0.000 0.323 114 F C -1.390 174.424 175.800 0.022 0.000 1.192 114 F CA -2.108 55.940 58.000 0.080 0.000 1.252 114 F CB -0.183 38.936 39.000 0.199 0.000 1.214 114 F HN 0.369 nan 8.300 nan 0.000 0.578 115 P HA 0.093 nan 4.420 nan 0.000 0.272 115 P C -0.193 177.128 177.300 0.034 0.000 1.230 115 P CA -0.223 62.864 63.100 -0.021 0.000 0.788 115 P CB 0.904 32.558 31.700 -0.076 0.000 0.949 116 K N 0.179 120.661 120.400 0.137 0.000 2.366 116 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 116 K C 0.021 176.915 176.600 0.490 0.000 1.044 116 K CA 0.467 56.927 56.287 0.288 0.000 0.973 116 K CB -0.508 32.111 32.500 0.200 0.000 0.767 116 K HN 0.339 nan 8.250 nan 0.000 0.475 117 F N -1.559 118.616 119.950 0.375 0.000 2.926 117 F HA -0.255 4.272 4.527 -0.000 0.000 0.288 117 F C 0.832 176.821 175.800 0.314 0.000 0.756 117 F CA 0.034 58.176 58.000 0.236 0.000 1.292 117 F CB -2.078 36.942 39.000 0.033 0.000 1.482 117 F HN -0.177 nan 8.300 nan 0.000 0.400 118 V N -1.856 118.343 119.914 0.474 0.000 3.307 118 V HA 0.180 4.300 4.120 -0.000 0.000 0.244 118 V C 0.419 176.713 176.094 0.335 0.000 1.196 118 V CA 1.393 63.895 62.300 0.337 0.000 1.132 118 V CB 0.667 32.632 31.823 0.236 0.000 0.875 118 V HN 0.330 nan 8.190 nan 0.000 0.468 119 D N -1.352 119.297 120.400 0.416 0.000 2.365 119 D HA 0.071 4.711 4.640 -0.000 0.000 0.235 119 D C 0.212 176.669 176.300 0.261 0.000 1.368 119 D CA -0.542 53.636 54.000 0.297 0.000 1.001 119 D CB 0.772 41.651 40.800 0.133 0.000 1.364 119 D HN 0.257 nan 8.370 nan 0.000 0.577 120 W N 3.285 124.539 121.300 -0.077 0.000 2.350 120 W HA -0.216 4.443 4.660 -0.000 0.000 0.289 120 W C 1.490 177.838 176.519 -0.284 0.000 1.215 120 W CA 1.276 58.294 57.345 -0.544 0.000 1.236 120 W CB 0.238 29.173 29.460 -0.875 0.000 1.130 120 W HN 0.393 nan 8.180 nan 0.000 0.541 121 S N 0.717 116.309 115.700 -0.180 0.000 2.383 121 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 121 S C 1.761 176.186 174.600 -0.293 0.000 1.030 121 S CA 1.833 59.884 58.200 -0.248 0.000 1.002 121 S CB -0.176 62.959 63.200 -0.108 0.000 0.829 121 S HN 0.373 nan 8.310 nan 0.000 0.467 122 K N 0.187 120.462 120.400 -0.208 0.000 2.128 122 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 122 K C 1.695 178.133 176.600 -0.269 0.000 1.050 122 K CA 0.970 57.147 56.287 -0.184 0.000 0.966 122 K CB -0.308 32.145 32.500 -0.079 0.000 0.759 122 K HN 0.272 nan 8.250 nan 0.000 0.454 123 D N 1.781 122.004 120.400 -0.295 0.000 2.117 123 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 123 D C 1.896 177.803 176.300 -0.655 0.000 0.987 123 D CA 1.138 54.930 54.000 -0.346 0.000 0.829 123 D CB -0.149 40.572 40.800 -0.131 0.000 0.961 123 D HN 0.302 nan 8.370 nan 0.000 0.460 124 R N 1.004 120.804 120.500 -1.167 0.000 2.328 124 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 124 R C 1.442 177.393 176.300 -0.582 0.000 1.056 124 R CA 0.854 56.237 56.100 -1.196 0.000 1.016 124 R CB -0.068 29.272 30.300 -1.600 0.000 0.872 124 R HN -0.063 nan 8.270 nan 0.000 0.471 125 E N 1.501 121.441 120.200 -0.432 0.000 2.435 125 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 125 E C -0.282 176.201 176.600 -0.195 0.000 1.029 125 E CA 0.439 56.678 56.400 -0.267 0.000 0.865 125 E CB -0.128 29.447 29.700 -0.210 0.000 0.833 125 E HN 0.316 nan 8.360 nan 0.000 0.510 126 D N 0.197 120.470 120.400 -0.211 0.000 2.689 126 D HA -0.238 4.402 4.640 -0.000 0.000 0.237 126 D C 0.747 176.973 176.300 -0.124 0.000 1.148 126 D CA 0.993 54.909 54.000 -0.140 0.000 0.656 126 D CB -1.142 39.612 40.800 -0.076 0.000 1.050 126 D HN 0.485 nan 8.370 nan 0.000 0.426 127 Q N -0.620 119.080 119.800 -0.166 0.000 2.061 127 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 127 Q C 2.010 177.903 176.000 -0.177 0.000 0.984 127 Q CA 2.061 57.776 55.803 -0.147 0.000 0.846 127 Q CB 0.084 28.721 28.738 -0.168 0.000 0.902 127 Q HN 0.419 nan 8.270 nan 0.000 0.421 128 V N 1.008 120.683 119.914 -0.399 0.000 2.233 128 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 128 V C 2.357 178.530 176.094 0.132 0.000 1.050 128 V CA 1.763 63.789 62.300 -0.456 0.000 1.010 128 V CB -0.822 30.620 31.823 -0.635 0.000 0.637 128 V HN 0.422 nan 8.190 nan 0.000 0.444 129 L N 0.083 121.341 121.223 0.058 0.000 1.990 129 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 129 L C 2.462 179.406 176.870 0.124 0.000 1.072 129 L CA 2.056 56.962 54.840 0.111 0.000 0.755 129 L CB -0.742 41.332 42.059 0.025 0.000 0.889 129 L HN 0.226 nan 8.230 nan 0.000 0.432 130 K N -1.125 119.308 120.400 0.056 0.000 2.057 130 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 130 K C 2.090 178.723 176.600 0.055 0.000 1.049 130 K CA 1.567 57.870 56.287 0.027 0.000 0.931 130 K CB -0.219 32.280 32.500 -0.002 0.000 0.714 130 K HN 0.347 nan 8.250 nan 0.000 0.440 131 S N 0.796 116.583 115.700 0.144 0.000 2.356 131 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 131 S C 1.743 176.465 174.600 0.203 0.000 1.032 131 S CA 1.285 59.614 58.200 0.215 0.000 1.005 131 S CB -0.354 63.089 63.200 0.405 0.000 0.867 131 S HN 0.191 nan 8.310 nan 0.000 0.449 132 F N 1.855 121.924 119.950 0.199 0.000 2.095 132 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 132 F C 2.602 178.417 175.800 0.025 0.000 1.104 132 F CA 1.080 59.170 58.000 0.150 0.000 1.232 132 F CB -0.587 38.487 39.000 0.122 0.000 0.987 132 F HN 0.191 nan 8.300 nan 0.000 0.475 133 A N -0.496 122.372 122.820 0.080 0.000 1.972 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 133 A C 2.182 179.695 177.584 -0.118 0.000 1.169 133 A CA 1.780 53.663 52.037 -0.257 0.000 0.635 133 A CB -0.667 18.082 19.000 -0.419 0.000 0.810 133 A HN 0.395 nan 8.150 nan 0.000 0.446 134 K N -1.568 118.765 120.400 -0.111 0.000 2.007 134 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 134 K C 1.600 178.036 176.600 -0.273 0.000 1.047 134 K CA 1.641 57.775 56.287 -0.255 0.000 0.937 134 K CB -0.308 31.901 32.500 -0.484 0.000 0.718 134 K HN 0.474 nan 8.250 nan 0.000 0.438 135 Y N 0.638 120.958 120.300 0.032 0.000 2.490 135 Y HA 0.149 4.698 4.550 -0.000 0.000 0.285 135 Y C 1.170 177.099 175.900 0.048 0.000 1.117 135 Y CA 0.148 58.260 58.100 0.020 0.000 1.262 135 Y CB 0.106 38.550 38.460 -0.027 0.000 1.043 135 Y HN -0.044 nan 8.280 nan 0.000 0.553 136 S N 2.911 118.742 115.700 0.218 0.000 2.531 136 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 136 S C -1.333 173.381 174.600 0.191 0.000 1.305 136 S CA -1.305 57.023 58.200 0.214 0.000 1.058 136 S CB 0.738 64.101 63.200 0.271 0.000 0.899 136 S HN 0.113 nan 8.310 nan 0.000 0.493 137 P HA 0.090 nan 4.420 nan 0.000 0.245 137 P C 0.176 177.546 177.300 0.116 0.000 1.206 137 P CA 0.253 63.421 63.100 0.113 0.000 0.781 137 P CB -0.160 31.586 31.700 0.077 0.000 0.994 138 V N -4.652 115.353 119.914 0.152 0.000 2.960 138 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 138 V C -3.096 173.127 176.094 0.215 0.000 1.087 138 V CA -3.470 58.915 62.300 0.142 0.000 0.982 138 V CB 1.254 33.151 31.823 0.123 0.000 1.039 138 V HN -0.328 nan 8.190 nan 0.000 0.437 139 P HA 0.137 nan 4.420 nan 0.000 0.263 139 P C -0.602 176.920 177.300 0.371 0.000 1.175 139 P CA 0.373 63.625 63.100 0.252 0.000 0.761 139 P CB 0.473 32.262 31.700 0.149 0.000 0.794 140 V N 5.484 125.770 119.914 0.621 0.000 2.547 140 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 140 V C 0.394 176.635 176.094 0.244 0.000 1.040 140 V CA -0.417 62.041 62.300 0.264 0.000 0.913 140 V CB 1.490 33.341 31.823 0.048 0.000 0.992 140 V HN 0.362 nan 8.190 nan 0.000 0.449 141 I N 3.542 124.181 120.570 0.116 0.000 2.436 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 141 I C -0.212 175.948 176.117 0.071 0.000 1.010 141 I CA -0.639 60.766 61.300 0.176 0.000 1.098 141 I CB 1.901 39.988 38.000 0.145 0.000 1.266 141 I HN 0.520 nan 8.210 nan 0.000 0.434 142 N N 7.269 126.063 118.700 0.157 0.000 2.405 142 N HA 0.200 4.940 4.740 -0.000 0.000 0.260 142 N C 0.006 175.593 175.510 0.129 0.000 1.152 142 N CA 0.301 53.401 53.050 0.083 0.000 0.948 142 N CB 0.805 39.331 38.487 0.066 0.000 1.111 142 N HN 0.605 nan 8.380 nan 0.000 0.485 143 M N 2.031 121.636 119.600 0.009 0.000 2.549 143 M HA 0.160 4.640 4.480 -0.000 0.000 0.273 143 M C -0.412 175.866 176.300 -0.037 0.000 1.213 143 M CA 0.039 55.371 55.300 0.055 0.000 0.976 143 M CB -0.351 32.164 32.600 -0.141 0.000 1.457 143 M HN 0.616 nan 8.290 nan 0.000 0.485 144 E N 0.533 120.675 120.200 -0.097 0.000 7.510 144 E HA -0.125 4.224 4.350 -0.000 0.000 0.222 144 E C -0.490 176.154 176.600 0.073 0.000 0.865 144 E CA 0.344 56.628 56.400 -0.192 0.000 1.643 144 E CB -0.233 29.140 29.700 -0.545 0.000 0.898 144 E HN 0.496 nan 8.360 nan 0.000 0.262 145 T N 1.405 115.992 114.554 0.056 0.000 3.364 145 T HA 0.352 4.701 4.350 -0.000 0.000 0.179 145 T C 1.671 176.406 174.700 0.058 0.000 0.939 145 T CA 0.363 62.521 62.100 0.097 0.000 1.094 145 T CB -0.230 68.656 68.868 0.031 0.000 1.532 145 T HN 0.626 nan 8.240 nan 0.000 0.346 146 I N 0.974 121.560 120.570 0.027 0.000 4.082 146 I HA 0.435 4.605 4.170 -0.000 0.000 0.337 146 I C 0.296 176.386 176.117 -0.045 0.000 1.352 146 I CA -0.432 60.888 61.300 0.032 0.000 1.097 146 I CB 0.388 38.426 38.000 0.064 0.000 1.048 146 I HN 0.521 nan 8.210 nan 0.000 0.393 147 T N -2.292 112.251 114.554 -0.018 0.000 2.865 147 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 147 T C -0.855 173.890 174.700 0.075 0.000 1.119 147 T CA -0.477 61.609 62.100 -0.024 0.000 1.007 147 T CB 2.207 71.110 68.868 0.058 0.000 1.225 147 T HN 0.181 nan 8.240 nan 0.000 0.515 148 H N 1.594 120.663 119.070 -0.001 0.000 2.490 148 H HA 0.368 4.924 4.556 -0.000 0.000 0.230 148 H C -2.292 173.075 175.328 0.066 0.000 1.417 148 H CA -2.321 53.759 56.048 0.053 0.000 1.449 148 H CB 1.246 31.035 29.762 0.045 0.000 1.649 148 H HN 0.380 nan 8.280 nan 0.000 0.519 149 P HA -0.147 nan 4.420 nan 0.000 0.218 149 P C 1.312 178.805 177.300 0.320 0.000 1.148 149 P CA 0.822 63.995 63.100 0.122 0.000 0.822 149 P CB 0.307 31.848 31.700 -0.265 0.000 0.784 150 C N -0.757 118.805 119.300 0.437 0.000 2.440 150 C HA -0.067 4.393 4.460 -0.000 0.000 0.278 150 C C 3.002 178.022 174.990 0.049 0.000 1.295 150 C CA 1.034 60.227 59.018 0.292 0.000 1.738 150 C CB -1.799 26.152 27.740 0.352 0.000 1.987 150 C HN 0.231 nan 8.230 nan 0.000 0.492 151 Q N 1.221 120.928 119.800 -0.155 0.000 2.123 151 Q HA -0.117 4.222 4.340 -0.000 0.000 0.199 151 Q C 1.972 177.920 176.000 -0.087 0.000 0.966 151 Q CA 1.612 57.232 55.803 -0.304 0.000 0.845 151 Q CB -0.256 28.045 28.738 -0.728 0.000 0.907 151 Q HN 0.645 nan 8.270 nan 0.000 0.439 152 E N -0.127 120.058 120.200 -0.024 0.000 2.070 152 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 152 E C 1.957 178.584 176.600 0.045 0.000 1.004 152 E CA 1.500 57.914 56.400 0.024 0.000 0.805 152 E CB -0.269 29.451 29.700 0.034 0.000 0.744 152 E HN 0.374 nan 8.360 nan 0.000 0.451 153 L N 0.404 121.655 121.223 0.046 0.000 2.141 153 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 153 L C 2.588 179.461 176.870 0.005 0.000 1.094 153 L CA 0.801 55.653 54.840 0.020 0.000 0.763 153 L CB -0.503 41.560 42.059 0.007 0.000 0.908 153 L HN 0.149 nan 8.230 nan 0.000 0.437 154 A N -0.474 122.349 122.820 0.005 0.000 1.930 154 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 154 A C 2.124 179.727 177.584 0.031 0.000 1.175 154 A CA 1.701 53.741 52.037 0.006 0.000 0.627 154 A CB -0.695 18.295 19.000 -0.016 0.000 0.815 154 A HN 0.477 nan 8.150 nan 0.000 0.443 155 H N 0.176 119.195 119.070 -0.085 0.000 2.326 155 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 155 H C 2.183 177.459 175.328 -0.085 0.000 1.081 155 H CA 1.950 57.920 56.048 -0.130 0.000 1.334 155 H CB -0.384 29.221 29.762 -0.262 0.000 1.385 155 H HN 0.354 nan 8.280 nan 0.000 0.504 156 A N 0.714 123.459 122.820 -0.125 0.000 1.883 156 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 156 A C 2.447 179.977 177.584 -0.091 0.000 1.186 156 A CA 1.736 53.684 52.037 -0.148 0.000 0.624 156 A CB -1.094 17.868 19.000 -0.063 0.000 0.822 156 A HN 0.480 nan 8.150 nan 0.000 0.444 157 L N -0.148 121.048 121.223 -0.045 0.000 2.042 157 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 157 L C 2.652 179.513 176.870 -0.015 0.000 1.076 157 L CA 2.336 57.166 54.840 -0.016 0.000 0.749 157 L CB -0.897 41.165 42.059 0.005 0.000 0.893 157 L HN 0.352 nan 8.230 nan 0.000 0.432 158 A N -0.732 122.070 122.820 -0.030 0.000 1.972 158 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 158 A C 2.258 179.824 177.584 -0.031 0.000 1.169 158 A CA 1.931 53.953 52.037 -0.025 0.000 0.635 158 A CB -0.794 18.191 19.000 -0.025 0.000 0.810 158 A HN 0.534 nan 8.150 nan 0.000 0.446 159 L N -1.125 120.058 121.223 -0.067 0.000 2.072 159 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 159 L C 2.870 179.852 176.870 0.187 0.000 1.079 159 L CA 1.383 56.251 54.840 0.047 0.000 0.752 159 L CB -0.658 41.404 42.059 0.005 0.000 0.906 159 L HN 0.472 nan 8.230 nan 0.000 0.436 160 Q N 0.047 119.908 119.800 0.102 0.000 2.084 160 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 160 Q C 2.045 178.095 176.000 0.083 0.000 0.978 160 Q CA 1.527 57.396 55.803 0.110 0.000 0.844 160 Q CB -0.111 28.654 28.738 0.045 0.000 0.898 160 Q HN 0.553 nan 8.270 nan 0.000 0.426 161 E N -0.148 120.077 120.200 0.043 0.000 2.072 161 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 161 E C 1.881 178.478 176.600 -0.006 0.000 0.985 161 E CA 1.072 57.482 56.400 0.016 0.000 0.801 161 E CB -0.125 29.581 29.700 0.011 0.000 0.750 161 E HN 0.395 nan 8.360 nan 0.000 0.452 162 H N 0.035 119.027 119.070 -0.130 0.000 2.321 162 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 162 H C 1.284 176.407 175.328 -0.341 0.000 1.087 162 H CA 1.599 57.473 56.048 -0.291 0.000 1.319 162 H CB -0.198 29.270 29.762 -0.489 0.000 1.379 162 H HN 0.085 nan 8.280 nan 0.000 0.501 163 F N -0.240 119.638 119.950 -0.120 0.000 2.797 163 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 163 F C 1.807 177.545 175.800 -0.104 0.000 1.130 163 F CA 0.391 58.298 58.000 -0.155 0.000 1.387 163 F CB 0.205 39.181 39.000 -0.038 0.000 1.107 163 F HN 0.405 nan 8.300 nan 0.000 0.577 164 G N 1.560 110.379 108.800 0.032 0.000 2.273 164 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.280 164 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.280 164 G C 0.120 175.045 174.900 0.042 0.000 1.047 164 G CA 0.714 45.825 45.100 0.018 0.000 0.869 164 G HN 0.511 nan 8.290 nan 0.000 0.502 165 T N -2.105 112.489 114.554 0.068 0.000 2.893 165 T HA 0.585 4.935 4.350 -0.000 0.000 0.337 165 T C -2.301 172.426 174.700 0.044 0.000 1.587 165 T CA -0.123 62.004 62.100 0.045 0.000 1.066 165 T CB 1.636 70.527 68.868 0.038 0.000 1.414 165 T HN -0.136 nan 8.240 nan 0.000 0.488 166 P HA 0.183 nan 4.420 nan 0.000 0.231 166 P C -0.188 177.113 177.300 0.002 0.000 1.168 166 P CA 0.306 63.412 63.100 0.011 0.000 0.779 166 P CB 0.182 31.883 31.700 0.001 0.000 0.844 167 D N 0.284 120.682 120.400 -0.004 0.000 2.411 167 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 167 D C 0.575 176.846 176.300 -0.048 0.000 1.156 167 D CA -0.106 53.880 54.000 -0.023 0.000 0.874 167 D CB 0.344 41.131 40.800 -0.023 0.000 1.034 167 D HN 0.017 nan 8.370 nan 0.000 0.502 168 L N 3.182 124.369 121.223 -0.061 0.000 2.667 168 L HA 0.253 4.593 4.340 -0.000 0.000 0.232 168 L C 1.197 177.997 176.870 -0.116 0.000 1.138 168 L CA -0.294 54.477 54.840 -0.115 0.000 0.921 168 L CB 0.022 42.030 42.059 -0.084 0.000 1.180 168 L HN 0.037 nan 8.230 nan 0.000 0.487 169 R N 0.537 120.989 120.500 -0.080 0.000 2.640 169 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 169 R C 1.292 177.548 176.300 -0.072 0.000 1.024 169 R CA 0.953 57.016 56.100 -0.063 0.000 1.085 169 R CB 0.244 30.518 30.300 -0.043 0.000 0.963 169 R HN 0.307 nan 8.270 nan 0.000 0.426 170 G N 1.716 110.483 108.800 -0.054 0.000 2.317 170 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.227 170 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.227 170 G C -0.107 174.758 174.900 -0.058 0.000 1.042 170 G CA -0.041 45.030 45.100 -0.049 0.000 0.623 170 G HN 0.440 nan 8.290 nan 0.000 0.509 171 K N 1.685 122.023 120.400 -0.104 0.000 2.485 171 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 171 K C 0.422 177.020 176.600 -0.003 0.000 0.990 171 K CA 0.304 56.521 56.287 -0.117 0.000 0.994 171 K CB 0.423 32.776 32.500 -0.244 0.000 0.906 171 K HN 0.154 nan 8.250 nan 0.000 0.488 172 K N 3.186 123.606 120.400 0.032 0.000 2.262 172 K HA 0.126 4.446 4.320 -0.000 0.000 0.282 172 K C -0.853 175.834 176.600 0.144 0.000 1.066 172 K CA -0.312 56.024 56.287 0.082 0.000 0.901 172 K CB 0.556 33.094 32.500 0.064 0.000 1.089 172 K HN 0.531 nan 8.250 nan 0.000 0.476 173 Y N 2.007 122.327 120.300 0.033 0.000 2.328 173 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 173 Y C -0.764 175.172 175.900 0.061 0.000 0.966 173 Y CA -0.874 57.261 58.100 0.060 0.000 1.136 173 Y CB 1.261 39.757 38.460 0.059 0.000 1.170 173 Y HN 0.228 nan 8.280 nan 0.000 0.470 174 V N 8.201 127.976 119.914 -0.231 0.000 2.334 174 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 174 V C -0.827 175.153 176.094 -0.191 0.000 1.016 174 V CA -0.779 61.432 62.300 -0.148 0.000 0.832 174 V CB 1.190 32.870 31.823 -0.239 0.000 0.999 174 V HN 0.618 nan 8.190 nan 0.000 0.439 175 L N 5.655 126.926 121.223 0.081 0.000 2.259 175 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 175 L C 0.165 177.185 176.870 0.250 0.000 1.051 175 L CA 0.715 55.685 54.840 0.217 0.000 0.824 175 L CB 1.261 43.556 42.059 0.393 0.000 1.206 175 L HN 0.707 nan 8.230 nan 0.000 0.429 176 T N 4.321 119.013 114.554 0.230 0.000 2.855 176 T HA 0.342 4.692 4.350 -0.000 0.000 0.281 176 T C -0.800 174.114 174.700 0.356 0.000 1.007 176 T CA -0.473 61.815 62.100 0.312 0.000 1.009 176 T CB 0.363 69.396 68.868 0.275 0.000 0.983 176 T HN 0.602 nan 8.240 nan 0.000 0.455 177 W N 4.814 126.151 121.300 0.061 0.000 2.150 177 W HA 0.504 5.164 4.660 -0.000 0.000 0.341 177 W C -0.015 176.411 176.519 -0.155 0.000 1.276 177 W CA 0.127 57.266 57.345 -0.344 0.000 1.238 177 W CB 0.618 29.477 29.460 -1.001 0.000 1.128 177 W HN 0.843 nan 8.180 nan 0.000 0.581 178 T N 2.183 116.160 114.554 -0.961 0.000 2.864 178 T HA 0.289 4.639 4.350 -0.000 0.000 0.299 178 T C -1.139 172.655 174.700 -1.510 0.000 1.166 178 T CA -0.846 60.809 62.100 -0.742 0.000 1.007 178 T CB 1.270 69.985 68.868 -0.254 0.000 1.219 178 T HN 0.472 nan 8.240 nan 0.000 0.506 179 Y N 1.400 121.181 120.300 -0.864 0.000 2.357 179 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 179 Y C 0.264 175.958 175.900 -0.344 0.000 1.260 179 Y CA 0.329 58.060 58.100 -0.614 0.000 1.425 179 Y CB 0.508 38.868 38.460 -0.167 0.000 1.326 179 Y HN 0.954 nan 8.280 nan 0.000 0.580 180 H N 5.865 124.067 119.070 -1.448 0.000 3.151 180 H HA 0.169 4.725 4.556 -0.000 0.000 0.333 180 H C -2.449 172.213 175.328 -1.110 0.000 1.093 180 H CA -1.417 54.041 56.048 -0.984 0.000 1.342 180 H CB 2.480 31.902 29.762 -0.566 0.000 1.983 180 H HN 0.431 nan 8.280 nan 0.000 0.503 181 P HA -0.135 nan 4.420 nan 0.000 0.218 181 P C -0.023 177.237 177.300 -0.067 0.000 1.146 181 P CA 1.121 64.063 63.100 -0.263 0.000 0.813 181 P CB 0.646 32.231 31.700 -0.191 0.000 0.778 182 K N -0.450 120.036 120.400 0.144 0.000 2.340 182 K HA 0.439 4.759 4.320 -0.000 0.000 0.244 182 K C -2.671 173.717 176.600 -0.353 0.000 0.973 182 K CA -2.675 53.535 56.287 -0.128 0.000 0.828 182 K CB 1.274 33.673 32.500 -0.169 0.000 1.226 182 K HN -0.064 nan 8.250 nan 0.000 0.437 183 P HA 0.295 nan 4.420 nan 0.000 0.281 183 P C -0.547 176.342 177.300 -0.685 0.000 1.252 183 P CA -0.206 62.504 63.100 -0.651 0.000 0.778 183 P CB 0.746 31.668 31.700 -1.297 0.000 0.895 184 L N 2.239 123.257 121.223 -0.342 0.000 2.298 184 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 184 L C 0.970 177.986 176.870 0.243 0.000 1.010 184 L CA -1.229 53.505 54.840 -0.177 0.000 0.812 184 L CB 0.798 42.688 42.059 -0.282 0.000 1.331 184 L HN 0.309 nan 8.230 nan 0.000 0.450 185 N N 0.039 118.893 118.700 0.258 0.000 2.454 185 N HA -0.016 4.724 4.740 -0.000 0.000 0.254 185 N C 0.716 176.260 175.510 0.057 0.000 1.228 185 N CA 0.335 53.474 53.050 0.149 0.000 0.900 185 N CB 1.100 39.509 38.487 -0.131 0.000 1.089 185 N HN 0.689 nan 8.380 nan 0.000 0.449 186 T N 0.202 114.744 114.554 -0.021 0.000 3.100 186 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 186 T C 1.704 176.252 174.700 -0.253 0.000 1.118 186 T CA 0.377 62.349 62.100 -0.214 0.000 1.058 186 T CB -0.229 68.380 68.868 -0.431 0.000 0.953 186 T HN 0.468 nan 8.240 nan 0.000 0.515 187 A N 1.960 124.682 122.820 -0.163 0.000 1.894 187 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 187 A C 2.510 180.018 177.584 -0.128 0.000 1.237 187 A CA 2.441 54.386 52.037 -0.153 0.000 0.660 187 A CB -1.468 17.465 19.000 -0.111 0.000 0.835 187 A HN 0.434 nan 8.150 nan 0.000 0.461 188 V N -0.514 119.358 119.914 -0.071 0.000 2.407 188 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 188 V C 3.033 179.088 176.094 -0.064 0.000 1.055 188 V CA 2.082 64.366 62.300 -0.027 0.000 1.049 188 V CB -1.288 30.503 31.823 -0.053 0.000 0.662 188 V HN 0.707 nan 8.190 nan 0.000 0.455 189 A N 0.576 123.297 122.820 -0.165 0.000 1.902 189 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 189 A C 2.069 179.499 177.584 -0.258 0.000 1.181 189 A CA 1.951 53.844 52.037 -0.241 0.000 0.623 189 A CB -0.646 17.956 19.000 -0.665 0.000 0.818 189 A HN 0.603 nan 8.150 nan 0.000 0.443 190 N N 0.320 118.791 118.700 -0.381 0.000 2.120 190 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 190 N C 1.920 177.275 175.510 -0.259 0.000 1.024 190 N CA 1.599 54.353 53.050 -0.493 0.000 0.852 190 N CB -0.537 37.281 38.487 -1.115 0.000 1.003 190 N HN 0.413 nan 8.380 nan 0.000 0.424 191 S N 0.617 116.220 115.700 -0.161 0.000 2.383 191 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 191 S C 2.069 176.668 174.600 -0.002 0.000 1.026 191 S CA 0.871 59.054 58.200 -0.028 0.000 0.981 191 S CB -0.159 63.048 63.200 0.012 0.000 0.818 191 S HN 0.488 nan 8.310 nan 0.000 0.472 192 A N 1.453 124.279 122.820 0.011 0.000 1.877 192 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 192 A C 2.100 179.690 177.584 0.010 0.000 1.186 192 A CA 1.107 53.166 52.037 0.037 0.000 0.620 192 A CB -0.804 18.344 19.000 0.247 0.000 0.822 192 A HN 0.465 nan 8.150 nan 0.000 0.443 193 L N -0.541 120.707 121.223 0.043 0.000 2.042 193 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 193 L C 2.703 179.599 176.870 0.043 0.000 1.076 193 L CA 2.214 57.083 54.840 0.049 0.000 0.749 193 L CB -0.640 41.456 42.059 0.063 0.000 0.893 193 L HN 0.426 nan 8.230 nan 0.000 0.432 194 T N -0.043 114.566 114.554 0.092 0.000 2.674 194 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 194 T C 1.748 176.469 174.700 0.035 0.000 1.039 194 T CA 1.660 63.848 62.100 0.147 0.000 1.150 194 T CB -0.166 68.859 68.868 0.262 0.000 0.864 194 T HN 0.176 nan 8.240 nan 0.000 0.427 195 I N 1.277 121.840 120.570 -0.012 0.000 2.353 195 I HA 0.064 4.234 4.170 -0.000 0.000 0.248 195 I C 2.460 178.495 176.117 -0.137 0.000 1.119 195 I CA 0.624 61.893 61.300 -0.053 0.000 1.417 195 I CB -0.674 37.310 38.000 -0.027 0.000 1.078 195 I HN 0.177 nan 8.210 nan 0.000 0.421 196 A N -0.509 122.152 122.820 -0.265 0.000 1.933 196 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 196 A C 2.377 179.807 177.584 -0.256 0.000 1.175 196 A CA 2.434 54.179 52.037 -0.487 0.000 0.628 196 A CB -1.428 16.914 19.000 -1.096 0.000 0.814 196 A HN 0.542 nan 8.150 nan 0.000 0.444 197 T N -2.830 111.641 114.554 -0.138 0.000 2.942 197 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 197 T C 1.916 176.589 174.700 -0.044 0.000 1.062 197 T CA 1.216 63.281 62.100 -0.059 0.000 1.139 197 T CB -0.210 68.658 68.868 0.001 0.000 0.883 197 T HN 0.314 nan 8.240 nan 0.000 0.468 198 R N 0.530 121.003 120.500 -0.044 0.000 2.148 198 R HA 0.210 4.549 4.340 -0.000 0.000 0.227 198 R C 2.077 178.352 176.300 -0.042 0.000 1.103 198 R CA 0.942 57.021 56.100 -0.034 0.000 0.983 198 R CB -0.616 29.665 30.300 -0.032 0.000 0.874 198 R HN 0.309 nan 8.270 nan 0.000 0.451 199 M N -0.818 118.742 119.600 -0.067 0.000 2.618 199 M HA 0.239 4.719 4.480 -0.000 0.000 0.240 199 M C 0.698 176.961 176.300 -0.061 0.000 1.123 199 M CA 0.978 56.238 55.300 -0.067 0.000 1.060 199 M CB -0.185 32.357 32.600 -0.096 0.000 1.535 199 M HN 0.390 nan 8.290 nan 0.000 0.507 200 G N 1.910 110.677 108.800 -0.055 0.000 2.225 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 200 G C 0.090 174.964 174.900 -0.043 0.000 1.060 200 G CA 0.139 45.215 45.100 -0.040 0.000 0.833 200 G HN 0.403 nan 8.290 nan 0.000 0.498 201 M N -0.148 119.418 119.600 -0.057 0.000 2.371 201 M HA 0.340 4.820 4.480 -0.000 0.000 0.301 201 M C -0.220 176.082 176.300 0.004 0.000 1.173 201 M CA -0.600 54.680 55.300 -0.033 0.000 1.020 201 M CB 0.623 33.200 32.600 -0.038 0.000 1.490 201 M HN -0.016 nan 8.290 nan 0.000 0.485 202 D N 1.993 122.415 120.400 0.036 0.000 2.411 202 D HA 0.274 4.913 4.640 -0.000 0.000 0.225 202 D C -0.859 175.503 176.300 0.105 0.000 1.156 202 D CA 0.024 54.057 54.000 0.055 0.000 0.874 202 D CB 0.671 41.499 40.800 0.048 0.000 1.034 202 D HN 0.124 nan 8.370 nan 0.000 0.502 203 V N 2.522 122.498 119.914 0.104 0.000 2.439 203 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 203 V C 0.662 176.846 176.094 0.149 0.000 1.039 203 V CA -0.264 62.137 62.300 0.169 0.000 0.913 203 V CB 1.812 33.710 31.823 0.126 0.000 0.983 203 V HN 0.408 nan 8.190 nan 0.000 0.460 204 T N 5.843 120.502 114.554 0.174 0.000 2.815 204 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 204 T C -0.576 174.214 174.700 0.150 0.000 1.000 204 T CA -0.262 61.914 62.100 0.126 0.000 0.958 204 T CB 1.083 70.004 68.868 0.089 0.000 0.944 204 T HN 0.459 nan 8.240 nan 0.000 0.442 205 L N 5.728 127.036 121.223 0.142 0.000 2.312 205 L HA 0.480 4.819 4.340 -0.000 0.000 0.287 205 L C -0.552 176.414 176.870 0.160 0.000 1.091 205 L CA -0.218 54.731 54.840 0.183 0.000 0.846 205 L CB -0.112 42.048 42.059 0.169 0.000 1.219 205 L HN 0.596 nan 8.230 nan 0.000 0.439 206 L N 6.598 127.947 121.223 0.209 0.000 2.260 206 L HA 0.496 4.835 4.340 -0.000 0.000 0.289 206 L C -0.694 176.358 176.870 0.303 0.000 1.057 206 L CA -0.417 54.561 54.840 0.230 0.000 0.811 206 L CB 0.389 42.602 42.059 0.255 0.000 1.184 206 L HN 0.947 nan 8.230 nan 0.000 0.429 207 C N 2.966 122.386 119.300 0.200 0.000 3.241 207 C HA 0.592 5.052 4.460 -0.000 0.000 0.312 207 C C -1.556 173.357 174.990 -0.127 0.000 1.350 207 C CA -1.430 57.542 59.018 -0.077 0.000 1.415 207 C CB 1.579 29.311 27.740 -0.012 0.000 1.770 207 C HN 0.564 nan 8.230 nan 0.000 0.466 208 P HA -0.058 nan 4.420 nan 0.000 0.210 208 P C 0.563 177.646 177.300 -0.361 0.000 1.185 208 P CA 2.984 65.557 63.100 -0.879 0.000 0.924 208 P CB -0.179 30.174 31.700 -2.244 0.000 0.786 209 T N -6.932 107.378 114.554 -0.407 0.000 2.907 209 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 209 T C -2.445 172.188 174.700 -0.111 0.000 1.066 209 T CA -2.160 59.719 62.100 -0.368 0.000 1.012 209 T CB 1.561 70.309 68.868 -0.199 0.000 1.184 209 T HN -0.250 nan 8.240 nan 0.000 0.522 210 P HA -0.005 nan 4.420 nan 0.000 0.223 210 P C 0.633 177.992 177.300 0.100 0.000 1.144 210 P CA 0.827 63.990 63.100 0.106 0.000 0.783 210 P CB -0.042 31.690 31.700 0.053 0.000 0.771 211 D N -2.349 118.078 120.400 0.045 0.000 2.264 211 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 211 D C 0.889 177.114 176.300 -0.124 0.000 0.966 211 D CA 1.071 55.065 54.000 -0.010 0.000 0.864 211 D CB -0.481 40.318 40.800 -0.002 0.000 0.933 211 D HN 0.313 nan 8.370 nan 0.000 0.499 212 Y N 0.037 120.335 120.300 -0.004 0.000 2.468 212 Y HA 0.269 4.819 4.550 -0.000 0.000 0.268 212 Y C 0.816 176.949 175.900 0.388 0.000 1.177 212 Y CA -0.393 57.763 58.100 0.092 0.000 1.265 212 Y CB 0.056 38.268 38.460 -0.414 0.000 1.103 212 Y HN -0.148 nan 8.280 nan 0.000 0.522 213 I N 1.370 122.136 120.570 0.326 0.000 2.634 213 I HA -0.024 4.145 4.170 -0.000 0.000 0.284 213 I C 0.188 176.400 176.117 0.159 0.000 1.124 213 I CA -0.142 61.315 61.300 0.261 0.000 1.417 213 I CB 0.653 38.757 38.000 0.174 0.000 1.396 213 I HN -0.033 nan 8.210 nan 0.000 0.571 214 L N 4.066 125.327 121.223 0.063 0.000 2.464 214 L HA 0.090 4.429 4.340 -0.000 0.000 0.264 214 L C 0.839 177.713 176.870 0.006 0.000 1.199 214 L CA -0.261 54.542 54.840 -0.061 0.000 0.818 214 L CB 0.021 42.004 42.059 -0.127 0.000 1.102 214 L HN 0.614 nan 8.230 nan 0.000 0.473 215 D N 1.361 121.782 120.400 0.035 0.000 2.548 215 D HA -0.113 4.527 4.640 -0.000 0.000 0.231 215 D C 0.970 177.245 176.300 -0.041 0.000 1.142 215 D CA 0.403 54.443 54.000 0.067 0.000 0.866 215 D CB 0.855 41.810 40.800 0.258 0.000 1.190 215 D HN 0.565 nan 8.370 nan 0.000 0.469 216 E N 2.817 122.973 120.200 -0.074 0.000 2.130 216 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 216 E C 2.010 178.460 176.600 -0.251 0.000 0.998 216 E CA 0.904 57.236 56.400 -0.114 0.000 0.806 216 E CB 0.049 29.696 29.700 -0.089 0.000 0.738 216 E HN 0.500 nan 8.360 nan 0.000 0.459 217 R N 0.422 120.645 120.500 -0.461 0.000 2.113 217 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 217 R C 1.882 177.545 176.300 -1.061 0.000 1.142 217 R CA 1.908 57.505 56.100 -0.840 0.000 0.953 217 R CB -0.319 29.240 30.300 -1.234 0.000 0.860 217 R HN 0.292 nan 8.270 nan 0.000 0.438 218 Y N -0.626 119.381 120.300 -0.487 0.000 2.395 218 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 218 Y C 2.397 178.244 175.900 -0.089 0.000 1.123 218 Y CA 0.123 58.016 58.100 -0.344 0.000 1.227 218 Y CB 0.044 38.351 38.460 -0.254 0.000 1.012 218 Y HN 0.026 nan 8.280 nan 0.000 0.552 219 M N -0.144 119.457 119.600 0.002 0.000 2.200 219 M HA -0.172 4.308 4.480 -0.000 0.000 0.265 219 M C 1.257 177.589 176.300 0.053 0.000 1.066 219 M CA 1.329 56.655 55.300 0.044 0.000 1.127 219 M CB -0.767 31.847 32.600 0.022 0.000 1.379 219 M HN 0.274 nan 8.290 nan 0.000 0.420 220 D N -0.963 119.439 120.400 0.004 0.000 2.149 220 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 220 D C 1.955 178.373 176.300 0.198 0.000 0.972 220 D CA 0.852 54.887 54.000 0.059 0.000 0.835 220 D CB -0.098 40.706 40.800 0.006 0.000 0.966 220 D HN 0.346 nan 8.370 nan 0.000 0.476 221 W N 1.835 123.135 121.300 -0.000 0.000 2.358 221 W HA -0.023 4.637 4.660 -0.000 0.000 0.303 221 W C 2.599 179.135 176.519 0.029 0.000 1.208 221 W CA 0.732 58.090 57.345 0.021 0.000 1.274 221 W CB -1.135 28.362 29.460 0.063 0.000 1.138 221 W HN -0.058 nan 8.180 nan 0.000 0.515 222 A N 0.082 123.071 122.820 0.282 0.000 1.902 222 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 222 A C 2.198 179.847 177.584 0.108 0.000 1.181 222 A CA 2.638 54.773 52.037 0.164 0.000 0.623 222 A CB -1.134 17.947 19.000 0.135 0.000 0.818 222 A HN 0.132 nan 8.150 nan 0.000 0.443 223 A N -0.564 122.318 122.820 0.104 0.000 1.902 223 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 223 A C 2.117 179.740 177.584 0.065 0.000 1.181 223 A CA 1.619 53.700 52.037 0.073 0.000 0.623 223 A CB -0.574 18.464 19.000 0.064 0.000 0.818 223 A HN 0.653 nan 8.150 nan 0.000 0.443 224 Q N -0.374 119.475 119.800 0.081 0.000 2.119 224 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 224 Q C 1.726 177.748 176.000 0.037 0.000 0.972 224 Q CA 1.317 57.154 55.803 0.057 0.000 0.847 224 Q CB -0.219 28.558 28.738 0.066 0.000 0.903 224 Q HN 0.610 nan 8.270 nan 0.000 0.433 225 N N 0.150 118.878 118.700 0.046 0.000 2.142 225 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 225 N C 1.891 177.411 175.510 0.016 0.000 1.023 225 N CA 0.884 53.947 53.050 0.022 0.000 0.852 225 N CB -0.331 38.173 38.487 0.028 0.000 0.998 225 N HN 0.028 nan 8.380 nan 0.000 0.424 226 V N 1.741 121.671 119.914 0.027 0.000 2.287 226 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 226 V C 2.421 178.524 176.094 0.015 0.000 1.053 226 V CA 1.893 64.205 62.300 0.020 0.000 1.027 226 V CB -1.015 30.826 31.823 0.029 0.000 0.646 226 V HN 0.303 nan 8.190 nan 0.000 0.447 227 A N -0.536 122.295 122.820 0.019 0.000 1.940 227 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 227 A C 2.160 179.749 177.584 0.008 0.000 1.176 227 A CA 2.017 54.063 52.037 0.015 0.000 0.631 227 A CB -0.425 18.585 19.000 0.018 0.000 0.814 227 A HN 0.664 nan 8.150 nan 0.000 0.446 228 E N -0.687 119.516 120.200 0.005 0.000 2.170 228 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 228 E C 1.794 178.392 176.600 -0.004 0.000 0.981 228 E CA 1.037 57.437 56.400 -0.001 0.000 0.830 228 E CB 0.045 29.742 29.700 -0.005 0.000 0.775 228 E HN 0.543 nan 8.360 nan 0.000 0.470 229 S N -1.096 114.602 115.700 -0.004 0.000 2.502 229 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 229 S C 1.268 175.863 174.600 -0.008 0.000 1.009 229 S CA 0.488 58.682 58.200 -0.009 0.000 0.908 229 S CB 1.173 64.364 63.200 -0.015 0.000 0.801 229 S HN 0.446 nan 8.310 nan 0.000 0.505 230 G N 1.271 110.069 108.800 -0.003 0.000 2.131 230 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.223 230 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.223 230 G C 0.395 175.294 174.900 -0.002 0.000 0.990 230 G CA -0.019 45.080 45.100 -0.002 0.000 0.671 230 G HN 0.747 nan 8.290 nan 0.000 0.521 231 G N -0.347 108.452 108.800 -0.001 0.000 2.829 231 G HA2 0.865 4.825 3.960 -0.000 0.000 0.173 231 G HA3 0.865 4.825 3.960 -0.000 0.000 0.173 231 G C 0.308 175.215 174.900 0.013 0.000 1.476 231 G CA 0.791 45.892 45.100 0.001 0.000 1.072 231 G HN 1.913 nan 8.290 nan 0.000 0.577 232 S N -1.868 113.844 115.700 0.021 0.000 2.543 232 S HA 0.548 5.017 4.470 -0.000 0.000 0.274 232 S C -1.557 173.069 174.600 0.044 0.000 1.149 232 S CA -0.689 57.530 58.200 0.032 0.000 0.866 232 S CB 1.717 64.936 63.200 0.033 0.000 1.111 232 S HN 0.947 nan 8.310 nan 0.000 0.457 233 L N 1.372 122.624 121.223 0.048 0.000 2.342 233 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 233 L C -0.745 176.161 176.870 0.059 0.000 1.008 233 L CA -0.067 54.809 54.840 0.060 0.000 0.818 233 L CB 1.828 43.923 42.059 0.061 0.000 1.296 233 L HN 1.034 nan 8.230 nan 0.000 0.427 234 Q N 2.817 122.657 119.800 0.066 0.000 2.403 234 Q HA 0.502 4.842 4.340 -0.000 0.000 0.267 234 Q C -2.241 173.789 176.000 0.051 0.000 0.991 234 Q CA -0.663 55.173 55.803 0.056 0.000 0.906 234 Q CB 2.182 30.953 28.738 0.055 0.000 1.422 234 Q HN 0.524 nan 8.270 nan 0.000 0.400 235 V N 2.404 122.334 119.914 0.026 0.000 2.427 235 V HA 0.673 4.792 4.120 -0.000 0.000 0.286 235 V C -0.286 175.743 176.094 -0.109 0.000 1.034 235 V CA -0.288 61.998 62.300 -0.023 0.000 0.893 235 V CB 1.447 33.262 31.823 -0.013 0.000 0.982 235 V HN 0.705 nan 8.190 nan 0.000 0.452 236 S N 2.417 118.011 115.700 -0.176 0.000 2.570 236 S HA 0.591 5.061 4.470 -0.000 0.000 0.286 236 S C -0.193 174.219 174.600 -0.313 0.000 1.099 236 S CA -0.598 57.497 58.200 -0.176 0.000 0.913 236 S CB 1.431 64.635 63.200 0.007 0.000 1.085 236 S HN 0.814 nan 8.310 nan 0.000 0.480 237 H N 1.336 120.504 119.070 0.164 0.000 3.233 237 H HA 0.270 4.826 4.556 -0.000 0.000 0.263 237 H C -0.885 174.577 175.328 0.223 0.000 1.168 237 H CA -0.165 56.006 56.048 0.205 0.000 1.159 237 H CB 0.393 30.247 29.762 0.154 0.000 1.593 237 H HN 0.593 nan 8.280 nan 0.000 0.580 238 D N 0.899 121.437 120.400 0.230 0.000 2.373 238 D HA 0.201 4.841 4.640 -0.000 0.000 0.227 238 D C 1.240 177.621 176.300 0.135 0.000 1.091 238 D CA -0.332 53.767 54.000 0.164 0.000 0.840 238 D CB 0.726 41.602 40.800 0.126 0.000 1.060 238 D HN -0.029 nan 8.370 nan 0.000 0.502 239 I N 2.489 123.100 120.570 0.068 0.000 2.091 239 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 239 I C 1.397 177.602 176.117 0.147 0.000 1.061 239 I CA 1.219 62.556 61.300 0.061 0.000 1.317 239 I CB -0.144 37.750 38.000 -0.176 0.000 1.031 239 I HN 0.461 nan 8.210 nan 0.000 0.401 240 D N 0.635 121.067 120.400 0.052 0.000 2.116 240 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 240 D C 2.348 178.714 176.300 0.109 0.000 0.998 240 D CA 1.963 55.997 54.000 0.056 0.000 0.836 240 D CB -0.202 40.605 40.800 0.013 0.000 0.951 240 D HN 0.390 nan 8.370 nan 0.000 0.449 241 S N -0.079 115.682 115.700 0.100 0.000 2.423 241 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 241 S C 2.057 176.725 174.600 0.114 0.000 1.014 241 S CA 0.868 59.125 58.200 0.095 0.000 0.965 241 S CB -0.281 62.967 63.200 0.080 0.000 0.785 241 S HN 0.263 nan 8.310 nan 0.000 0.495 242 A N 1.121 124.027 122.820 0.145 0.000 1.841 242 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 242 A C 2.012 179.660 177.584 0.108 0.000 1.195 242 A CA 1.289 53.398 52.037 0.120 0.000 0.611 242 A CB -1.338 17.741 19.000 0.131 0.000 0.835 242 A HN 0.539 nan 8.150 nan 0.000 0.443 243 Y N 0.381 120.714 120.300 0.054 0.000 2.315 243 Y HA 0.090 4.640 4.550 -0.000 0.000 0.288 243 Y C 1.807 177.736 175.900 0.050 0.000 1.154 243 Y CA 0.136 58.266 58.100 0.051 0.000 1.229 243 Y CB -0.628 37.850 38.460 0.032 0.000 0.980 243 Y HN 0.299 nan 8.280 nan 0.000 0.540 244 A N 0.555 123.490 122.820 0.191 0.000 2.540 244 A HA 0.320 4.640 4.320 -0.000 0.000 0.264 244 A C 1.656 179.299 177.584 0.099 0.000 1.080 244 A CA 0.829 52.940 52.037 0.124 0.000 0.776 244 A CB -1.186 17.870 19.000 0.094 0.000 1.011 244 A HN 0.929 nan 8.150 nan 0.000 0.514 245 G N 1.284 110.142 108.800 0.096 0.000 2.166 245 G HA2 0.097 4.057 3.960 -0.000 0.000 0.260 245 G HA3 0.097 4.057 3.960 -0.000 0.000 0.260 245 G C 0.595 175.546 174.900 0.085 0.000 0.986 245 G CA 0.576 45.726 45.100 0.083 0.000 0.683 245 G HN 2.239 nan 8.290 nan 0.000 0.527 246 A N -0.297 122.578 122.820 0.092 0.000 2.462 246 A HA 0.543 4.863 4.320 -0.000 0.000 0.243 246 A C 1.138 178.790 177.584 0.114 0.000 1.076 246 A CA 0.739 52.823 52.037 0.077 0.000 0.773 246 A CB 0.371 19.386 19.000 0.024 0.000 1.010 246 A HN 0.224 nan 8.150 nan 0.000 0.493 247 D N 0.279 120.756 120.400 0.128 0.000 2.338 247 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 247 D C -0.139 176.338 176.300 0.295 0.000 0.997 247 D CA 1.055 55.191 54.000 0.226 0.000 0.880 247 D CB 0.555 41.444 40.800 0.149 0.000 0.980 247 D HN 0.244 nan 8.370 nan 0.000 0.509 248 V N 1.098 121.110 119.914 0.164 0.000 2.808 248 V HA 0.363 4.483 4.120 -0.000 0.000 0.308 248 V C -0.485 175.546 176.094 -0.106 0.000 1.099 248 V CA -0.838 61.512 62.300 0.084 0.000 0.920 248 V CB 3.077 34.976 31.823 0.126 0.000 1.014 248 V HN -0.290 nan 8.190 nan 0.000 0.425 249 V N 4.349 124.246 119.914 -0.027 0.000 2.447 249 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 249 V C -1.302 174.850 176.094 0.098 0.000 1.021 249 V CA -0.564 61.727 62.300 -0.015 0.000 0.850 249 V CB 1.587 33.495 31.823 0.141 0.000 1.005 249 V HN 0.839 nan 8.190 nan 0.000 0.426 250 Y N 4.106 124.272 120.300 -0.223 0.000 2.356 250 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 250 Y C 0.426 176.323 175.900 -0.005 0.000 0.958 250 Y CA -0.641 57.351 58.100 -0.179 0.000 1.196 250 Y CB 1.256 39.587 38.460 -0.216 0.000 1.137 250 Y HN 0.727 nan 8.280 nan 0.000 0.485 251 A N 5.302 128.063 122.820 -0.098 0.000 2.295 251 A HA 0.795 5.114 4.320 -0.000 0.000 0.318 251 A C -1.090 176.415 177.584 -0.131 0.000 1.134 251 A CA -0.541 51.535 52.037 0.065 0.000 0.827 251 A CB 1.297 20.518 19.000 0.368 0.000 1.136 251 A HN 0.635 nan 8.150 nan 0.000 0.493 252 K N 0.097 120.497 120.400 0.000 0.000 2.589 252 K HA 0.459 4.779 4.320 -0.000 0.000 0.265 252 K C -1.159 175.429 176.600 -0.021 0.000 0.935 252 K CA 0.000 56.278 56.287 -0.016 0.000 0.850 252 K CB 1.648 34.122 32.500 -0.043 0.000 1.372 252 K HN 0.794 nan 8.250 nan 0.000 0.420 253 S N 3.033 118.646 115.700 -0.145 0.000 2.549 253 S HA 0.923 5.393 4.470 -0.000 0.000 0.297 253 S C -1.625 172.965 174.600 -0.017 0.000 1.115 253 S CA -0.379 57.511 58.200 -0.518 0.000 1.059 253 S CB 0.286 63.126 63.200 -0.600 0.000 1.046 253 S HN 0.591 nan 8.310 nan 0.000 0.506 254 W N 1.580 122.869 121.300 -0.018 0.000 3.248 254 W HA 0.693 5.353 4.660 -0.000 0.000 0.311 254 W C -0.480 176.273 176.519 0.390 0.000 1.258 254 W CA -1.067 56.367 57.345 0.148 0.000 1.191 254 W CB 0.151 29.707 29.460 0.160 0.000 1.389 254 W HN 0.830 nan 8.180 nan 0.000 0.561 255 G N 1.184 110.261 108.800 0.461 0.000 2.415 255 G HA2 0.542 4.502 3.960 -0.000 0.000 0.269 255 G HA3 0.542 4.502 3.960 -0.000 0.000 0.269 255 G C -0.291 174.947 174.900 0.563 0.000 1.209 255 G CA -0.421 44.939 45.100 0.433 0.000 0.835 255 G HN 1.145 nan 8.290 nan 0.000 0.534 256 A N 2.240 125.124 122.820 0.106 0.000 2.545 256 A HA 0.205 4.525 4.320 -0.000 0.000 0.253 256 A C 1.606 179.315 177.584 0.208 0.000 1.074 256 A CA -0.287 51.620 52.037 -0.217 0.000 0.760 256 A CB 0.030 18.583 19.000 -0.745 0.000 1.005 256 A HN 0.754 nan 8.150 nan 0.000 0.506 257 L N 4.037 125.307 121.223 0.079 0.000 2.043 257 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 257 L C -0.148 176.711 176.870 -0.018 0.000 1.075 257 L CA 1.655 56.424 54.840 -0.118 0.000 0.752 257 L CB -1.327 40.437 42.059 -0.492 0.000 0.891 257 L HN 0.603 nan 8.230 nan 0.000 0.432 258 P HA -0.176 nan 4.420 nan 0.000 0.228 258 P C 0.856 177.987 177.300 -0.282 0.000 1.151 258 P CA 1.378 64.406 63.100 -0.120 0.000 0.770 258 P CB -0.040 31.572 31.700 -0.146 0.000 0.786 259 F N -1.973 117.830 119.950 -0.244 0.000 2.647 259 F HA 0.300 4.827 4.527 -0.000 0.000 0.300 259 F C 0.911 176.120 175.800 -0.984 0.000 1.106 259 F CA -0.923 56.798 58.000 -0.465 0.000 1.313 259 F CB -0.602 38.162 39.000 -0.394 0.000 1.007 259 F HN -0.283 nan 8.300 nan 0.000 0.536 260 F N 1.003 120.545 119.950 -0.680 0.000 2.578 260 F HA 0.380 4.907 4.527 -0.000 0.000 0.376 260 F C 1.497 177.018 175.800 -0.465 0.000 1.085 260 F CA 0.712 58.343 58.000 -0.616 0.000 1.260 260 F CB 0.464 39.446 39.000 -0.030 0.000 1.095 260 F HN 0.283 nan 8.300 nan 0.000 0.573 261 G N 3.207 111.746 108.800 -0.436 0.000 2.184 261 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.264 261 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.264 261 G C 0.163 174.932 174.900 -0.218 0.000 0.975 261 G CA 0.459 45.478 45.100 -0.135 0.000 0.642 261 G HN 0.886 nan 8.290 nan 0.000 0.536 262 N N -0.995 117.414 118.700 -0.485 0.000 2.673 262 N HA 0.377 5.116 4.740 -0.000 0.000 0.265 262 N C 0.549 175.942 175.510 -0.195 0.000 1.709 262 N CA -0.549 52.360 53.050 -0.235 0.000 0.792 262 N CB -0.109 38.272 38.487 -0.177 0.000 1.286 262 N HN 0.284 nan 8.380 nan 0.000 0.506 263 W N 0.333 121.699 121.300 0.111 0.000 2.770 263 W HA 0.210 4.870 4.660 -0.000 0.000 0.256 263 W C 1.610 178.175 176.519 0.076 0.000 1.291 263 W CA -0.101 57.294 57.345 0.084 0.000 1.396 263 W CB 0.354 29.816 29.460 0.002 0.000 1.114 263 W HN 0.373 nan 8.180 nan 0.000 0.637 264 E N 1.004 121.355 120.200 0.252 0.000 2.070 264 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 264 E C -0.338 176.360 176.600 0.163 0.000 1.004 264 E CA 1.507 58.013 56.400 0.177 0.000 0.805 264 E CB -1.499 28.277 29.700 0.128 0.000 0.744 264 E HN 0.202 nan 8.360 nan 0.000 0.451 265 P HA -0.131 nan 4.420 nan 0.000 0.231 265 P C 0.866 178.244 177.300 0.129 0.000 1.168 265 P CA 1.292 64.507 63.100 0.193 0.000 0.779 265 P CB 0.160 32.016 31.700 0.260 0.000 0.844 266 E N 0.532 120.763 120.200 0.052 0.000 2.442 266 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 266 E C 1.780 178.378 176.600 -0.002 0.000 1.030 266 E CA 0.484 56.722 56.400 -0.270 0.000 0.869 266 E CB -0.405 28.965 29.700 -0.549 0.000 0.857 266 E HN 0.064 nan 8.360 nan 0.000 0.505 267 K N 1.161 121.623 120.400 0.103 0.000 2.026 267 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 267 K C -0.583 176.095 176.600 0.130 0.000 1.048 267 K CA 1.660 58.024 56.287 0.128 0.000 0.929 267 K CB -0.966 31.607 32.500 0.122 0.000 0.713 267 K HN 0.295 nan 8.250 nan 0.000 0.439 268 P HA -0.096 nan 4.420 nan 0.000 0.226 268 P C 1.175 178.540 177.300 0.108 0.000 1.153 268 P CA 1.187 64.345 63.100 0.096 0.000 0.777 268 P CB -0.010 31.736 31.700 0.078 0.000 0.794 269 I N 0.810 121.440 120.570 0.099 0.000 2.333 269 I HA -0.147 4.023 4.170 -0.000 0.000 0.246 269 I C 2.958 179.215 176.117 0.234 0.000 1.106 269 I CA 1.053 62.431 61.300 0.130 0.000 1.411 269 I CB -0.488 37.508 38.000 -0.006 0.000 1.082 269 I HN -0.052 nan 8.210 nan 0.000 0.420 270 R N 0.924 121.559 120.500 0.225 0.000 2.090 270 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 270 R C 1.368 177.945 176.300 0.462 0.000 1.110 270 R CA 1.652 57.960 56.100 0.347 0.000 0.973 270 R CB -0.774 29.795 30.300 0.448 0.000 0.869 270 R HN 0.150 nan 8.270 nan 0.000 0.440 271 D N 1.536 122.143 120.400 0.344 0.000 2.315 271 D HA -0.175 4.465 4.640 -0.000 0.000 0.211 271 D C 1.311 177.608 176.300 -0.004 0.000 0.977 271 D CA 1.529 55.612 54.000 0.138 0.000 0.894 271 D CB 0.013 40.888 40.800 0.124 0.000 0.910 271 D HN 0.677 nan 8.370 nan 0.000 0.490 272 Q N -1.152 118.691 119.800 0.072 0.000 2.204 272 Q HA 0.061 4.401 4.340 -0.000 0.000 0.209 272 Q C -0.117 175.798 176.000 -0.142 0.000 0.861 272 Q CA 0.067 55.830 55.803 -0.067 0.000 0.971 272 Q CB 0.160 28.815 28.738 -0.138 0.000 1.095 272 Q HN 0.316 nan 8.270 nan 0.000 0.486 273 Y N 1.087 121.451 120.300 0.106 0.000 2.738 273 Y HA 0.140 4.690 4.550 -0.000 0.000 0.249 273 Y C 1.120 177.044 175.900 0.040 0.000 1.157 273 Y CA -0.551 57.584 58.100 0.058 0.000 1.189 273 Y CB 0.861 39.217 38.460 -0.175 0.000 1.262 273 Y HN 0.270 nan 8.280 nan 0.000 0.554 274 Q N 0.070 119.889 119.800 0.033 0.000 2.541 274 Q HA -0.137 4.203 4.340 -0.000 0.000 0.215 274 Q C 0.831 176.860 176.000 0.048 0.000 0.977 274 Q CA 1.214 56.936 55.803 -0.136 0.000 0.934 274 Q CB -0.583 27.723 28.738 -0.719 0.000 0.988 274 Q HN 0.631 nan 8.270 nan 0.000 0.521 275 H N -1.945 117.208 119.070 0.138 0.000 2.539 275 H HA 0.075 4.631 4.556 -0.000 0.000 0.267 275 H C 0.457 175.841 175.328 0.094 0.000 0.982 275 H CA -0.244 55.837 56.048 0.055 0.000 1.146 275 H CB -0.366 29.382 29.762 -0.023 0.000 1.382 275 H HN 0.219 nan 8.280 nan 0.000 0.577 276 F N 1.650 121.502 119.950 -0.162 0.000 2.811 276 F HA 0.166 4.693 4.527 -0.000 0.000 0.301 276 F C 1.310 177.128 175.800 0.030 0.000 1.151 276 F CA -0.340 57.662 58.000 0.003 0.000 1.412 276 F CB 0.013 39.127 39.000 0.190 0.000 1.113 276 F HN 0.111 nan 8.300 nan 0.000 0.579 277 I N 1.416 122.061 120.570 0.126 0.000 2.741 277 I HA -0.070 4.100 4.170 -0.000 0.000 0.288 277 I C -0.086 176.021 176.117 -0.017 0.000 1.192 277 I CA -0.064 61.261 61.300 0.042 0.000 1.426 277 I CB 0.452 38.457 38.000 0.008 0.000 1.367 277 I HN -0.339 nan 8.210 nan 0.000 0.563 278 V N 8.313 128.205 119.914 -0.036 0.000 2.390 278 V HA 0.039 4.158 4.120 -0.000 0.000 0.260 278 V C 0.014 175.971 176.094 -0.228 0.000 1.043 278 V CA -0.170 62.054 62.300 -0.126 0.000 1.047 278 V CB -0.228 31.451 31.823 -0.241 0.000 1.066 278 V HN 0.815 nan 8.190 nan 0.000 0.481 279 D N 2.641 122.920 120.400 -0.202 0.000 2.592 279 D HA 0.310 4.950 4.640 -0.000 0.000 0.259 279 D C 0.854 177.049 176.300 -0.175 0.000 1.144 279 D CA -0.899 52.994 54.000 -0.178 0.000 1.080 279 D CB 0.837 41.556 40.800 -0.136 0.000 1.225 279 D HN 0.272 nan 8.370 nan 0.000 0.619 280 E N -0.707 119.415 120.200 -0.131 0.000 2.110 280 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 280 E C 1.880 178.417 176.600 -0.105 0.000 0.988 280 E CA 0.693 57.032 56.400 -0.101 0.000 0.804 280 E CB 0.013 29.670 29.700 -0.073 0.000 0.745 280 E HN 0.384 nan 8.360 nan 0.000 0.458 281 R N 1.604 122.030 120.500 -0.123 0.000 2.082 281 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 281 R C 2.101 178.291 176.300 -0.184 0.000 1.136 281 R CA 1.898 57.920 56.100 -0.130 0.000 0.935 281 R CB 0.003 30.224 30.300 -0.132 0.000 0.842 281 R HN 0.016 nan 8.270 nan 0.000 0.430 282 K N -0.355 119.859 120.400 -0.311 0.000 2.097 282 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 282 K C 2.091 178.498 176.600 -0.321 0.000 1.049 282 K CA 1.373 57.304 56.287 -0.594 0.000 0.933 282 K CB -0.076 31.745 32.500 -1.131 0.000 0.717 282 K HN 0.195 nan 8.250 nan 0.000 0.442 283 M N 0.321 119.847 119.600 -0.124 0.000 2.476 283 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 283 M C 2.155 178.487 176.300 0.054 0.000 1.079 283 M CA 0.892 56.230 55.300 0.063 0.000 1.104 283 M CB -0.786 31.820 32.600 0.011 0.000 1.409 283 M HN 0.161 nan 8.290 nan 0.000 0.467 284 A N -0.023 122.793 122.820 -0.006 0.000 2.066 284 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 284 A C 2.172 179.774 177.584 0.031 0.000 1.157 284 A CA 0.808 52.849 52.037 0.007 0.000 0.670 284 A CB -0.616 18.371 19.000 -0.022 0.000 0.804 284 A HN 0.480 nan 8.150 nan 0.000 0.453 285 L N 0.419 121.665 121.223 0.038 0.000 2.313 285 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 285 L C 1.755 178.695 176.870 0.117 0.000 1.119 285 L CA 0.716 55.597 54.840 0.069 0.000 0.809 285 L CB -1.011 41.089 42.059 0.069 0.000 0.933 285 L HN 0.526 nan 8.230 nan 0.000 0.449 286 T N -2.453 112.195 114.554 0.155 0.000 2.701 286 T HA -0.047 4.303 4.350 -0.000 0.000 0.303 286 T C 0.475 175.247 174.700 0.119 0.000 1.030 286 T CA -0.535 61.659 62.100 0.156 0.000 1.010 286 T CB 0.579 69.557 68.868 0.184 0.000 1.007 286 T HN 0.052 nan 8.240 nan 0.000 0.532 287 N N 0.989 119.762 118.700 0.121 0.000 3.298 287 N HA 0.064 4.804 4.740 -0.000 0.000 0.292 287 N C 0.137 175.728 175.510 0.135 0.000 1.271 287 N CA -0.137 52.981 53.050 0.113 0.000 1.184 287 N CB -1.436 37.115 38.487 0.107 0.000 1.452 287 N HN 0.778 nan 8.380 nan 0.000 0.534 288 N N 0.089 118.861 118.700 0.120 0.000 2.727 288 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 288 N C -0.120 175.489 175.510 0.164 0.000 1.048 288 N CA 0.987 54.111 53.050 0.124 0.000 0.714 288 N CB -1.140 37.417 38.487 0.116 0.000 0.959 288 N HN 0.591 nan 8.380 nan 0.000 0.544 289 G N -0.600 108.299 108.800 0.165 0.000 2.527 289 G HA2 0.410 4.370 3.960 -0.000 0.000 0.248 289 G HA3 0.410 4.370 3.960 -0.000 0.000 0.248 289 G C 0.085 175.067 174.900 0.136 0.000 1.231 289 G CA 0.022 45.235 45.100 0.188 0.000 0.838 289 G HN 0.485 nan 8.290 nan 0.000 0.570 290 V N 1.734 121.696 119.914 0.081 0.000 2.785 290 V HA 0.763 4.882 4.120 -0.000 0.000 0.300 290 V C -0.821 175.337 176.094 0.108 0.000 1.062 290 V CA -0.887 61.376 62.300 -0.061 0.000 1.029 290 V CB 1.238 32.794 31.823 -0.445 0.000 1.024 290 V HN 0.557 nan 8.190 nan 0.000 0.477 291 F N 5.144 125.082 119.950 -0.020 0.000 2.532 291 F HA 0.798 5.325 4.527 -0.000 0.000 0.321 291 F C -0.199 175.659 175.800 0.096 0.000 1.089 291 F CA 0.053 58.086 58.000 0.055 0.000 0.926 291 F CB 2.003 41.041 39.000 0.063 0.000 1.168 291 F HN 0.659 nan 8.300 nan 0.000 0.459 292 S N 3.799 118.918 115.700 -0.968 0.000 2.596 292 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 292 S C -2.221 171.958 174.600 -0.701 0.000 1.155 292 S CA -0.459 57.367 58.200 -0.623 0.000 0.827 292 S CB 1.283 64.497 63.200 0.024 0.000 1.130 292 S HN 0.973 nan 8.310 nan 0.000 0.467 293 H N 0.534 119.338 119.070 -0.444 0.000 3.046 293 H HA 0.290 4.846 4.556 -0.000 0.000 0.361 293 H C 1.019 176.245 175.328 -0.170 0.000 1.235 293 H CA 0.068 55.849 56.048 -0.445 0.000 1.146 293 H CB 1.501 31.090 29.762 -0.289 0.000 1.859 293 H HN 0.900 nan 8.280 nan 0.000 0.548 294 C N 3.104 122.039 119.300 -0.609 0.000 2.448 294 C HA 0.326 4.786 4.460 -0.000 0.000 0.280 294 C C 0.929 175.921 174.990 0.003 0.000 1.398 294 C CA -0.036 58.857 59.018 -0.209 0.000 1.774 294 C CB -1.520 26.070 27.740 -0.249 0.000 1.888 294 C HN 0.662 nan 8.230 nan 0.000 0.519 295 L N -1.148 120.219 121.223 0.240 0.000 0.586 295 L HA -0.069 4.271 4.340 -0.000 0.000 0.356 295 L C -2.298 174.682 176.870 0.185 0.000 1.004 295 L CA -0.005 55.001 54.840 0.277 0.000 1.223 295 L CB -1.242 40.910 42.059 0.155 0.000 0.012 295 L HN 0.156 nan 8.230 nan 0.000 0.092 296 P HA 0.293 nan 4.420 nan 0.000 0.276 296 P C -0.913 176.455 177.300 0.114 0.000 1.235 296 P CA -0.209 62.965 63.100 0.124 0.000 0.772 296 P CB 1.441 33.194 31.700 0.089 0.000 0.871 297 L N 4.159 125.374 121.223 -0.013 0.000 2.346 297 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 297 L C 0.082 176.869 176.870 -0.138 0.000 1.006 297 L CA -0.993 53.713 54.840 -0.225 0.000 0.817 297 L CB 1.515 43.291 42.059 -0.472 0.000 1.272 297 L HN 0.277 nan 8.230 nan 0.000 0.421 298 R N 4.900 125.310 120.500 -0.151 0.000 2.196 298 R HA 0.359 4.699 4.340 -0.000 0.000 0.340 298 R C -0.510 175.722 176.300 -0.113 0.000 1.043 298 R CA -0.594 55.432 56.100 -0.123 0.000 0.883 298 R CB 0.749 30.951 30.300 -0.163 0.000 1.078 298 R HN 0.607 nan 8.270 nan 0.000 0.462 299 R N 2.263 122.714 120.500 -0.082 0.000 2.590 299 R HA -0.008 4.332 4.340 -0.000 0.000 0.274 299 R C 0.380 176.643 176.300 -0.061 0.000 1.061 299 R CA -0.067 55.994 56.100 -0.066 0.000 1.081 299 R CB 0.284 30.557 30.300 -0.046 0.000 0.984 299 R HN 0.701 nan 8.270 nan 0.000 0.448 300 N N -1.107 117.558 118.700 -0.058 0.000 2.828 300 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 300 N C -0.833 174.654 175.510 -0.037 0.000 1.044 300 N CA 1.066 54.087 53.050 -0.048 0.000 0.851 300 N CB -1.058 37.404 38.487 -0.042 0.000 1.136 300 N HN 0.216 nan 8.380 nan 0.000 0.572 304 T N -0.590 113.890 114.554 -0.122 0.000 2.813 304 T HA 0.335 4.685 4.350 -0.000 0.000 0.297 304 T C 0.496 175.152 174.700 -0.074 0.000 1.036 304 T CA 0.542 62.588 62.100 -0.089 0.000 1.044 304 T CB 0.485 69.298 68.868 -0.091 0.000 0.993 304 T HN 0.478 nan 8.240 nan 0.000 0.535 305 D N 0.963 121.331 120.400 -0.053 0.000 2.117 305 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 305 D C 2.399 178.678 176.300 -0.034 0.000 0.987 305 D CA 1.655 55.633 54.000 -0.036 0.000 0.829 305 D CB -0.657 40.125 40.800 -0.030 0.000 0.961 305 D HN 0.753 nan 8.370 nan 0.000 0.460 306 A N 0.960 123.753 122.820 -0.044 0.000 1.883 306 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 306 A C 2.613 180.170 177.584 -0.045 0.000 1.186 306 A CA 1.511 53.524 52.037 -0.041 0.000 0.624 306 A CB -0.863 18.108 19.000 -0.048 0.000 0.822 306 A HN 0.150 nan 8.150 nan 0.000 0.444 307 V N -0.141 119.721 119.914 -0.086 0.000 2.295 307 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 307 V C 2.668 178.746 176.094 -0.027 0.000 1.049 307 V CA 2.021 64.247 62.300 -0.124 0.000 1.024 307 V CB -0.677 30.957 31.823 -0.315 0.000 0.648 307 V HN 0.507 nan 8.190 nan 0.000 0.447 308 M N -0.233 119.368 119.600 0.002 0.000 2.202 308 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 308 M C 1.565 177.907 176.300 0.071 0.000 1.063 308 M CA 1.549 56.901 55.300 0.088 0.000 1.097 308 M CB -1.095 31.539 32.600 0.057 0.000 1.382 308 M HN 0.390 nan 8.290 nan 0.000 0.413 309 D N 0.137 120.557 120.400 0.033 0.000 2.349 309 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 309 D C 0.635 176.952 176.300 0.029 0.000 1.063 309 D CA 0.108 54.125 54.000 0.028 0.000 0.847 309 D CB 0.215 41.022 40.800 0.012 0.000 0.933 309 D HN 0.306 nan 8.370 nan 0.000 0.513 310 S N 1.486 117.205 115.700 0.033 0.000 2.579 310 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 310 S C -1.328 173.298 174.600 0.044 0.000 1.345 310 S CA -0.901 57.318 58.200 0.032 0.000 1.031 310 S CB 1.718 64.935 63.200 0.028 0.000 0.892 310 S HN -0.094 nan 8.310 nan 0.000 0.529 311 P HA -0.034 nan 4.420 nan 0.000 0.231 311 P C 0.087 177.409 177.300 0.037 0.000 1.158 311 P CA 0.857 63.979 63.100 0.037 0.000 0.763 311 P CB -0.322 31.399 31.700 0.035 0.000 0.805 312 N N -1.099 117.628 118.700 0.045 0.000 2.412 312 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 312 N C 0.431 175.965 175.510 0.040 0.000 1.101 312 N CA 0.049 53.115 53.050 0.027 0.000 0.881 312 N CB -0.431 38.090 38.487 0.056 0.000 0.969 312 N HN 0.150 nan 8.380 nan 0.000 0.459 313 C N 1.843 121.201 119.300 0.096 0.000 2.464 313 C HA 0.335 4.795 4.460 -0.000 0.000 0.370 313 C C 1.386 176.401 174.990 0.041 0.000 1.267 313 C CA -0.907 58.203 59.018 0.154 0.000 1.781 313 C CB -1.488 26.390 27.740 0.230 0.000 2.431 313 C HN 0.538 nan 8.230 nan 0.000 0.556 314 I N 4.176 124.735 120.570 -0.019 0.000 3.889 314 I HA 0.343 4.513 4.170 -0.000 0.000 0.332 314 I C 1.517 177.632 176.117 -0.004 0.000 1.493 314 I CA 0.153 61.431 61.300 -0.037 0.000 1.158 314 I CB -0.341 37.595 38.000 -0.106 0.000 1.117 314 I HN 0.590 nan 8.210 nan 0.000 0.411 315 A N 2.106 124.930 122.820 0.007 0.000 1.908 315 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 315 A C 2.155 179.764 177.584 0.041 0.000 1.181 315 A CA 1.662 53.715 52.037 0.026 0.000 0.627 315 A CB -0.415 18.607 19.000 0.036 0.000 0.818 315 A HN 0.493 nan 8.150 nan 0.000 0.445 316 I N 0.573 121.165 120.570 0.038 0.000 2.252 316 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 316 I C 1.756 177.893 176.117 0.032 0.000 1.102 316 I CA 1.287 62.608 61.300 0.035 0.000 1.385 316 I CB -1.629 36.391 38.000 0.033 0.000 1.064 316 I HN 0.330 nan 8.210 nan 0.000 0.414 317 D N 0.746 121.164 120.400 0.031 0.000 2.117 317 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 317 D C 2.025 178.348 176.300 0.039 0.000 0.987 317 D CA 1.323 55.344 54.000 0.036 0.000 0.829 317 D CB -0.056 40.760 40.800 0.026 0.000 0.961 317 D HN 0.509 nan 8.370 nan 0.000 0.460 318 E N 1.037 121.259 120.200 0.037 0.000 2.077 318 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 318 E C 2.050 178.668 176.600 0.030 0.000 0.989 318 E CA 1.148 57.575 56.400 0.046 0.000 0.800 318 E CB 0.005 29.757 29.700 0.086 0.000 0.746 318 E HN 0.142 nan 8.360 nan 0.000 0.452 319 A N 1.251 124.088 122.820 0.028 0.000 1.902 319 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 319 A C 2.121 179.692 177.584 -0.021 0.000 1.181 319 A CA 1.704 53.748 52.037 0.011 0.000 0.623 319 A CB -0.667 18.348 19.000 0.024 0.000 0.818 319 A HN 0.514 nan 8.150 nan 0.000 0.443 320 E N 0.028 120.222 120.200 -0.010 0.000 2.077 320 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 320 E C 1.359 177.891 176.600 -0.114 0.000 0.989 320 E CA 1.323 57.697 56.400 -0.043 0.000 0.800 320 E CB -0.197 29.525 29.700 0.036 0.000 0.746 320 E HN 0.529 nan 8.360 nan 0.000 0.452 321 N N 0.672 119.371 118.700 -0.002 0.000 2.443 321 N HA -0.111 4.628 4.740 -0.000 0.000 0.184 321 N C 1.522 176.985 175.510 -0.079 0.000 1.037 321 N CA 0.448 53.519 53.050 0.035 0.000 0.896 321 N CB -0.178 38.354 38.487 0.076 0.000 0.959 321 N HN 0.151 nan 8.380 nan 0.000 0.442 322 R N 0.608 121.039 120.500 -0.116 0.000 2.091 322 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 322 R C 2.022 178.163 176.300 -0.266 0.000 1.136 322 R CA 0.523 56.532 56.100 -0.151 0.000 0.959 322 R CB -1.051 29.185 30.300 -0.107 0.000 0.856 322 R HN 0.270 nan 8.270 nan 0.000 0.437 323 L N 0.903 121.923 121.223 -0.338 0.000 2.012 323 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 323 L C 2.243 178.882 176.870 -0.384 0.000 1.073 323 L CA 1.943 56.529 54.840 -0.423 0.000 0.748 323 L CB -0.701 41.054 42.059 -0.505 0.000 0.891 323 L HN 0.192 nan 8.230 nan 0.000 0.431 324 H N -0.548 118.471 119.070 -0.085 0.000 2.357 324 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 324 H C 2.333 177.651 175.328 -0.017 0.000 1.082 324 H CA 1.989 58.022 56.048 -0.026 0.000 1.342 324 H CB -0.921 28.853 29.762 0.021 0.000 1.389 324 H HN 0.479 nan 8.280 nan 0.000 0.511 325 V N -0.329 119.595 119.914 0.017 0.000 2.548 325 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 325 V C 1.972 177.975 176.094 -0.152 0.000 1.055 325 V CA 1.292 63.563 62.300 -0.049 0.000 1.065 325 V CB -0.549 31.228 31.823 -0.075 0.000 0.681 325 V HN 0.208 nan 8.190 nan 0.000 0.462 326 Q N 0.508 120.161 119.800 -0.246 0.000 2.172 326 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 326 Q C 2.285 178.155 176.000 -0.216 0.000 0.964 326 Q CA 1.567 57.155 55.803 -0.359 0.000 0.855 326 Q CB -0.221 28.006 28.738 -0.852 0.000 0.918 326 Q HN 0.657 nan 8.270 nan 0.000 0.444 327 K N 0.443 120.737 120.400 -0.177 0.000 2.097 327 K HA -0.052 4.267 4.320 -0.000 0.000 0.205 327 K C 2.080 178.717 176.600 0.062 0.000 1.050 327 K CA 1.003 57.187 56.287 -0.172 0.000 0.938 327 K CB -0.072 32.172 32.500 -0.426 0.000 0.718 327 K HN 0.121 nan 8.250 nan 0.000 0.442 328 A N 1.431 124.371 122.820 0.200 0.000 1.898 328 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 328 A C 2.098 179.716 177.584 0.057 0.000 1.181 328 A CA 1.206 53.389 52.037 0.243 0.000 0.620 328 A CB -0.538 18.527 19.000 0.108 0.000 0.819 328 A HN 0.153 nan 8.150 nan 0.000 0.442 329 I N -0.671 119.832 120.570 -0.112 0.000 2.179 329 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 329 I C 2.739 178.846 176.117 -0.016 0.000 1.088 329 I CA 1.565 62.727 61.300 -0.229 0.000 1.357 329 I CB -0.372 37.307 38.000 -0.535 0.000 1.051 329 I HN 0.338 nan 8.210 nan 0.000 0.409 330 M N 0.338 119.963 119.600 0.041 0.000 2.117 330 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 330 M C 2.606 178.972 176.300 0.109 0.000 1.065 330 M CA 1.928 57.288 55.300 0.100 0.000 1.114 330 M CB -0.572 32.093 32.600 0.107 0.000 1.361 330 M HN 0.314 nan 8.290 nan 0.000 0.408 331 A N 0.484 123.383 122.820 0.131 0.000 1.933 331 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 331 A C 2.368 180.039 177.584 0.143 0.000 1.175 331 A CA 1.954 54.092 52.037 0.168 0.000 0.628 331 A CB -0.824 18.363 19.000 0.310 0.000 0.814 331 A HN 0.507 nan 8.150 nan 0.000 0.444 332 A N -0.468 122.439 122.820 0.147 0.000 1.897 332 A HA 0.076 4.395 4.320 -0.000 0.000 0.215 332 A C 2.110 179.797 177.584 0.172 0.000 1.181 332 A CA 1.336 53.473 52.037 0.167 0.000 0.620 332 A CB -0.477 18.665 19.000 0.236 0.000 0.821 332 A HN 0.455 nan 8.150 nan 0.000 0.443 333 L N -0.892 120.440 121.223 0.182 0.000 2.240 333 L HA 0.017 4.356 4.340 -0.000 0.000 0.211 333 L C 1.420 178.357 176.870 0.111 0.000 1.106 333 L CA -0.020 54.921 54.840 0.168 0.000 0.793 333 L CB -0.396 41.783 42.059 0.200 0.000 0.927 333 L HN 0.236 nan 8.230 nan 0.000 0.446 334 V N 0.000 119.977 119.914 0.105 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.350 62.300 0.084 0.000 1.235 334 V CB 0.000 31.874 31.823 0.084 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556