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 3m4n_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 HCLPLRRNVA 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 0.000 176.692 176.870 -0.296 0.000 1.165 3 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 3 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 4 K N 3.783 124.015 120.400 -0.280 0.000 2.201 4 K HA 0.662 4.982 4.320 -0.000 0.000 0.278 4 K C -0.958 175.510 176.600 -0.220 0.000 1.027 4 K CA -0.145 56.009 56.287 -0.222 0.000 0.909 4 K CB 0.550 32.953 32.500 -0.161 0.000 1.062 4 K HN 0.624 nan 8.250 nan 0.000 0.465 5 H N 2.188 121.388 119.070 0.218 0.000 2.812 5 H HA 0.349 4.905 4.556 -0.000 0.000 0.355 5 H C -1.167 174.502 175.328 0.568 0.000 1.207 5 H CA -0.727 55.509 56.048 0.314 0.000 1.217 5 H CB 1.252 31.141 29.762 0.212 0.000 1.874 5 H HN 0.494 nan 8.280 nan 0.000 0.581 6 F N 2.513 122.737 119.950 0.456 0.000 2.453 6 F HA 0.263 4.790 4.527 -0.000 0.000 0.358 6 F C -0.099 175.818 175.800 0.194 0.000 1.129 6 F CA -0.332 57.855 58.000 0.312 0.000 1.200 6 F CB -0.294 38.761 39.000 0.090 0.000 1.431 6 F HN 0.314 nan 8.300 nan 0.000 0.503 7 L N 2.197 123.408 121.223 -0.020 0.000 2.316 7 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 7 L C 0.220 176.968 176.870 -0.203 0.000 1.070 7 L CA 0.313 55.117 54.840 -0.060 0.000 0.820 7 L CB -0.072 42.017 42.059 0.050 0.000 0.992 7 L HN 0.325 nan 8.230 nan 0.000 0.466 8 N N -1.279 117.230 118.700 -0.318 0.000 2.446 8 N HA 0.085 4.825 4.740 -0.000 0.000 0.272 8 N C 0.424 175.688 175.510 -0.411 0.000 1.127 8 N CA 0.281 53.153 53.050 -0.298 0.000 0.896 8 N CB 1.971 40.428 38.487 -0.051 0.000 1.658 8 N HN -0.115 nan 8.380 nan 0.000 0.483 9 T N -1.441 112.881 114.554 -0.387 0.000 2.915 9 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 9 T C 1.460 176.086 174.700 -0.124 0.000 1.071 9 T CA 1.228 63.173 62.100 -0.257 0.000 1.132 9 T CB 0.163 68.959 68.868 -0.120 0.000 0.878 9 T HN 0.379 nan 8.240 nan 0.000 0.479 10 Q N 1.499 121.137 119.800 -0.270 0.000 2.226 10 Q HA -0.098 4.241 4.340 -0.000 0.000 0.204 10 Q C 1.500 177.344 176.000 -0.260 0.000 0.975 10 Q CA 1.533 57.071 55.803 -0.442 0.000 0.866 10 Q CB -0.499 27.528 28.738 -1.185 0.000 0.915 10 Q HN 0.559 nan 8.270 nan 0.000 0.440 11 D N -1.441 118.912 120.400 -0.078 0.000 2.317 11 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 11 D C -0.493 175.902 176.300 0.160 0.000 0.966 11 D CA 0.359 54.392 54.000 0.054 0.000 0.876 11 D CB 0.002 40.891 40.800 0.147 0.000 0.927 11 D HN 0.205 nan 8.370 nan 0.000 0.519 12 W N 1.595 122.843 121.300 -0.087 0.000 2.512 12 W HA 0.315 4.975 4.660 -0.000 0.000 0.335 12 W C 0.830 177.328 176.519 -0.035 0.000 1.088 12 W CA -1.186 56.147 57.345 -0.020 0.000 1.236 12 W CB 0.614 30.108 29.460 0.056 0.000 1.307 12 W HN -0.313 nan 8.180 nan 0.000 0.567 13 S N 1.537 117.326 115.700 0.148 0.000 2.600 13 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 13 S C 1.259 175.928 174.600 0.114 0.000 1.325 13 S CA -0.426 57.820 58.200 0.078 0.000 1.002 13 S CB 1.352 64.567 63.200 0.026 0.000 0.921 13 S HN 0.521 nan 8.310 nan 0.000 0.554 14 R N 1.588 122.126 120.500 0.063 0.000 2.105 14 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 14 R C 2.261 178.602 176.300 0.069 0.000 1.135 14 R CA 2.068 58.203 56.100 0.057 0.000 0.967 14 R CB -1.517 28.799 30.300 0.026 0.000 0.861 14 R HN 0.849 nan 8.270 nan 0.000 0.442 15 A N 0.508 123.365 122.820 0.060 0.000 1.902 15 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 15 A C 1.992 179.633 177.584 0.096 0.000 1.181 15 A CA 1.685 53.756 52.037 0.057 0.000 0.623 15 A CB -0.464 18.557 19.000 0.035 0.000 0.818 15 A HN 0.557 nan 8.150 nan 0.000 0.443 16 E N -0.122 120.167 120.200 0.149 0.000 2.072 16 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 16 E C 1.946 178.725 176.600 0.299 0.000 0.985 16 E CA 1.062 57.620 56.400 0.263 0.000 0.801 16 E CB -0.291 29.637 29.700 0.379 0.000 0.750 16 E HN 0.612 nan 8.360 nan 0.000 0.452 17 L N 1.283 122.657 121.223 0.252 0.000 2.083 17 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 17 L C 1.931 178.850 176.870 0.081 0.000 1.083 17 L CA 0.886 55.815 54.840 0.149 0.000 0.752 17 L CB -0.369 41.756 42.059 0.111 0.000 0.899 17 L HN 0.096 nan 8.230 nan 0.000 0.433 18 D N 0.217 120.661 120.400 0.073 0.000 2.144 18 D HA -0.127 4.512 4.640 -0.000 0.000 0.200 18 D C 2.232 178.553 176.300 0.036 0.000 0.978 18 D CA 1.416 55.440 54.000 0.040 0.000 0.833 18 D CB 0.041 40.860 40.800 0.031 0.000 0.961 18 D HN 0.299 nan 8.370 nan 0.000 0.470 19 A N 0.804 123.659 122.820 0.059 0.000 1.902 19 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 19 A C 2.392 179.998 177.584 0.036 0.000 1.181 19 A CA 0.788 52.854 52.037 0.047 0.000 0.623 19 A CB -0.720 18.325 19.000 0.074 0.000 0.818 19 A HN 0.175 nan 8.150 nan 0.000 0.443 20 L N -0.718 120.535 121.223 0.051 0.000 1.994 20 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 20 L C 2.617 179.480 176.870 -0.012 0.000 1.071 20 L CA 1.340 56.181 54.840 0.002 0.000 0.745 20 L CB -0.570 41.448 42.059 -0.069 0.000 0.892 20 L HN 0.383 nan 8.230 nan 0.000 0.431 21 L N -0.916 120.303 121.223 -0.006 0.000 2.079 21 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 21 L C 2.573 179.438 176.870 -0.008 0.000 1.081 21 L CA 1.490 56.327 54.840 -0.005 0.000 0.752 21 L CB -0.769 41.289 42.059 -0.001 0.000 0.896 21 L HN 0.292 nan 8.230 nan 0.000 0.433 22 T N -1.532 113.014 114.554 -0.014 0.000 2.821 22 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 22 T C 1.826 176.489 174.700 -0.061 0.000 1.046 22 T CA 1.251 63.332 62.100 -0.032 0.000 1.139 22 T CB -0.076 68.775 68.868 -0.029 0.000 0.871 22 T HN 0.196 nan 8.240 nan 0.000 0.454 23 Q N 1.343 121.103 119.800 -0.067 0.000 2.167 23 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 23 Q C 2.206 178.155 176.000 -0.086 0.000 0.970 23 Q CA 1.570 57.285 55.803 -0.148 0.000 0.855 23 Q CB -0.627 28.038 28.738 -0.120 0.000 0.911 23 Q HN 0.480 nan 8.270 nan 0.000 0.438 24 A N 0.323 123.161 122.820 0.030 0.000 1.877 24 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 24 A C 2.299 179.918 177.584 0.058 0.000 1.186 24 A CA 1.864 53.974 52.037 0.122 0.000 0.620 24 A CB -1.188 17.859 19.000 0.078 0.000 0.822 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 A N -0.556 122.255 122.820 -0.015 0.000 1.933 25 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 25 A C 2.202 179.738 177.584 -0.079 0.000 1.175 25 A CA 1.422 53.424 52.037 -0.058 0.000 0.628 25 A CB -0.540 18.430 19.000 -0.049 0.000 0.814 25 A HN 0.537 nan 8.150 nan 0.000 0.444 26 L N -1.733 119.429 121.223 -0.101 0.000 2.027 26 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 26 L C 2.437 179.250 176.870 -0.095 0.000 1.074 26 L CA 1.592 56.343 54.840 -0.147 0.000 0.745 26 L CB -0.322 41.581 42.059 -0.259 0.000 0.898 26 L HN 0.501 nan 8.230 nan 0.000 0.433 27 F N 0.183 120.104 119.950 -0.050 0.000 2.216 27 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 27 F C 2.624 178.376 175.800 -0.080 0.000 1.085 27 F CA 1.120 59.104 58.000 -0.027 0.000 1.326 27 F CB -0.023 38.991 39.000 0.024 0.000 1.027 27 F HN 0.066 nan 8.300 nan 0.000 0.497 28 K N 0.616 120.978 120.400 -0.063 0.000 2.209 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 28 K C 1.981 178.468 176.600 -0.187 0.000 1.048 28 K CA 1.109 57.108 56.287 -0.480 0.000 0.940 28 K CB 0.056 32.139 32.500 -0.696 0.000 0.729 28 K HN 0.198 nan 8.250 nan 0.000 0.451 29 R N -0.227 120.223 120.500 -0.083 0.000 2.140 29 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 29 R C -0.013 176.288 176.300 0.002 0.000 1.059 29 R CA 0.567 56.641 56.100 -0.043 0.000 1.000 29 R CB 0.200 30.473 30.300 -0.045 0.000 0.910 29 R HN 0.117 nan 8.270 nan 0.000 0.455 30 N N 1.413 120.139 118.700 0.044 0.000 2.716 30 N HA 0.040 4.780 4.740 -0.000 0.000 0.253 30 N C 0.133 175.738 175.510 0.160 0.000 1.170 30 N CA -0.076 53.020 53.050 0.076 0.000 0.807 30 N CB 1.613 40.134 38.487 0.057 0.000 1.183 30 N HN 0.215 nan 8.380 nan 0.000 0.524 31 K N 0.538 121.007 120.400 0.116 0.000 2.097 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 31 K C 0.340 176.968 176.600 0.047 0.000 1.049 31 K CA 0.673 57.025 56.287 0.108 0.000 0.933 31 K CB 0.233 32.786 32.500 0.088 0.000 0.717 31 K HN 0.256 nan 8.250 nan 0.000 0.442 32 L N 1.548 122.792 121.223 0.035 0.000 2.305 32 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 32 L C 0.419 177.306 176.870 0.028 0.000 1.085 32 L CA -0.474 54.355 54.840 -0.018 0.000 0.813 32 L CB 1.537 43.574 42.059 -0.037 0.000 1.157 32 L HN 0.372 nan 8.230 nan 0.000 0.436 33 G N 0.295 109.094 108.800 -0.002 0.000 2.721 33 G HA2 0.421 4.381 3.960 -0.000 0.000 0.296 33 G HA3 0.421 4.381 3.960 -0.000 0.000 0.296 33 G C -0.391 174.516 174.900 0.011 0.000 1.383 33 G CA 0.019 45.155 45.100 0.061 0.000 0.788 33 G HN 0.498 nan 8.290 nan 0.000 0.500 34 S N -1.381 114.345 115.700 0.043 0.000 2.749 34 S HA 0.198 4.668 4.470 -0.000 0.000 0.246 34 S C 0.854 175.481 174.600 0.045 0.000 1.023 34 S CA 0.067 58.280 58.200 0.022 0.000 1.012 34 S CB 0.885 64.097 63.200 0.019 0.000 0.942 34 S HN 0.420 nan 8.310 nan 0.000 0.531 35 E N 1.783 122.031 120.200 0.081 0.000 2.209 35 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 35 E C 0.924 177.564 176.600 0.066 0.000 0.993 35 E CA 1.032 57.493 56.400 0.101 0.000 0.819 35 E CB -0.255 29.560 29.700 0.192 0.000 0.745 35 E HN 0.601 nan 8.360 nan 0.000 0.477 36 L N 0.087 121.332 121.223 0.036 0.000 3.168 36 L HA 0.219 4.559 4.340 -0.000 0.000 0.277 36 L C 0.219 177.108 176.870 0.032 0.000 1.245 36 L CA -0.451 54.411 54.840 0.037 0.000 1.035 36 L CB 0.310 42.386 42.059 0.028 0.000 1.399 36 L HN -0.109 nan 8.230 nan 0.000 0.580 37 K N 1.337 121.752 120.400 0.025 0.000 2.453 37 K HA 0.127 4.446 4.320 -0.000 0.000 0.280 37 K C 1.284 177.905 176.600 0.034 0.000 1.045 37 K CA 1.099 57.398 56.287 0.021 0.000 1.059 37 K CB 0.273 32.782 32.500 0.015 0.000 0.901 37 K HN 0.341 nan 8.250 nan 0.000 0.475 38 G N 3.148 111.973 108.800 0.041 0.000 2.189 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 38 G C -0.115 174.821 174.900 0.060 0.000 0.975 38 G CA 0.351 45.479 45.100 0.047 0.000 0.644 38 G HN 0.546 nan 8.290 nan 0.000 0.537 39 K N 0.388 120.829 120.400 0.068 0.000 2.132 39 K HA 0.762 5.082 4.320 -0.000 0.000 0.241 39 K C 0.401 177.063 176.600 0.103 0.000 1.000 39 K CA 0.239 56.574 56.287 0.079 0.000 0.911 39 K CB 1.709 34.252 32.500 0.072 0.000 1.093 39 K HN 0.746 nan 8.250 nan 0.000 0.460 40 S N -0.397 115.368 115.700 0.109 0.000 2.579 40 S HA 0.677 5.147 4.470 -0.000 0.000 0.272 40 S C -0.782 173.882 174.600 0.106 0.000 1.141 40 S CA -0.952 57.326 58.200 0.130 0.000 0.843 40 S CB 1.452 64.745 63.200 0.154 0.000 1.122 40 S HN 0.611 nan 8.310 nan 0.000 0.468 41 I N 0.924 121.548 120.570 0.090 0.000 2.582 41 I HA 0.743 4.913 4.170 -0.000 0.000 0.292 41 I C -0.818 175.314 176.117 0.025 0.000 1.066 41 I CA -1.055 60.273 61.300 0.047 0.000 1.053 41 I CB 1.830 39.842 38.000 0.020 0.000 1.241 41 I HN 1.048 nan 8.210 nan 0.000 0.421 42 A N 8.258 131.083 122.820 0.007 0.000 2.260 42 A HA 0.638 4.958 4.320 -0.000 0.000 0.308 42 A C -0.915 176.591 177.584 -0.130 0.000 1.254 42 A CA -0.504 51.529 52.037 -0.006 0.000 0.874 42 A CB 0.348 19.380 19.000 0.055 0.000 1.153 42 A HN 0.700 nan 8.150 nan 0.000 0.527 43 L N 4.067 125.202 121.223 -0.146 0.000 2.272 43 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 43 L C -0.714 175.938 176.870 -0.363 0.000 1.045 43 L CA -0.647 53.996 54.840 -0.328 0.000 0.842 43 L CB 1.053 43.026 42.059 -0.143 0.000 1.224 43 L HN 0.399 nan 8.230 nan 0.000 0.430 44 V N 3.659 123.273 119.914 -0.502 0.000 2.348 44 V HA 0.313 4.432 4.120 -0.000 0.000 0.270 44 V C -0.223 175.526 176.094 -0.576 0.000 1.037 44 V CA -0.165 61.888 62.300 -0.412 0.000 0.872 44 V CB 0.690 32.337 31.823 -0.293 0.000 1.002 44 V HN 0.346 nan 8.190 nan 0.000 0.464 45 F N 4.445 124.232 119.950 -0.271 0.000 2.411 45 F HA 0.529 5.056 4.527 -0.000 0.000 0.352 45 F C 0.473 176.082 175.800 -0.319 0.000 1.123 45 F CA -0.604 57.266 58.000 -0.216 0.000 1.044 45 F CB 1.460 40.366 39.000 -0.157 0.000 1.135 45 F HN 0.369 nan 8.300 nan 0.000 0.461 46 F N 1.171 121.141 119.950 0.032 0.000 2.695 46 F HA 0.256 4.782 4.527 -0.000 0.000 0.303 46 F C 0.153 175.899 175.800 -0.089 0.000 1.091 46 F CA -0.266 57.734 58.000 0.001 0.000 1.300 46 F CB -0.037 38.961 39.000 -0.003 0.000 1.071 46 F HN 0.359 nan 8.300 nan 0.000 0.578 47 N N -1.447 117.231 118.700 -0.035 0.000 2.647 47 N HA 0.399 5.139 4.740 -0.000 0.000 0.266 47 N C -2.759 172.649 175.510 -0.170 0.000 1.373 47 N CA -1.696 51.199 53.050 -0.259 0.000 0.807 47 N CB 0.929 38.812 38.487 -1.006 0.000 1.513 47 N HN -0.349 nan 8.380 nan 0.000 0.505 48 P HA 0.241 nan 4.420 nan 0.000 0.271 48 P C -1.008 176.246 177.300 -0.077 0.000 1.233 48 P CA -0.103 62.943 63.100 -0.090 0.000 0.789 48 P CB 0.615 32.306 31.700 -0.014 0.000 0.951 49 S N 0.693 116.306 115.700 -0.144 0.000 2.606 49 S HA 0.404 4.874 4.470 -0.000 0.000 0.290 49 S C -0.383 174.128 174.600 -0.148 0.000 1.103 49 S CA -0.606 57.529 58.200 -0.108 0.000 0.870 49 S CB 0.436 63.529 63.200 -0.180 0.000 1.077 49 S HN 0.400 nan 8.310 nan 0.000 0.448 50 M N 3.245 122.822 119.600 -0.038 0.000 3.049 50 M HA 0.376 4.856 4.480 -0.000 0.000 0.234 50 M C 1.555 177.855 176.300 -0.001 0.000 1.632 50 M CA 0.833 56.109 55.300 -0.040 0.000 1.259 50 M CB -0.617 31.975 32.600 -0.013 0.000 1.199 50 M HN 0.789 nan 8.290 nan 0.000 0.580 51 R N -0.220 120.309 120.500 0.048 0.000 2.066 51 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 51 R C 2.023 178.387 176.300 0.106 0.000 1.131 51 R CA 2.364 58.500 56.100 0.061 0.000 0.955 51 R CB -0.682 29.662 30.300 0.073 0.000 0.851 51 R HN 0.403 nan 8.270 nan 0.000 0.432 52 T N 0.925 115.602 114.554 0.205 0.000 2.684 52 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 52 T C 1.800 176.779 174.700 0.465 0.000 1.036 52 T CA 1.186 63.513 62.100 0.379 0.000 1.148 52 T CB -0.180 69.012 68.868 0.540 0.000 0.863 52 T HN 0.161 nan 8.240 nan 0.000 0.436 53 R N 0.996 121.663 120.500 0.279 0.000 2.070 53 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 53 R C 2.367 178.757 176.300 0.150 0.000 1.137 53 R CA 2.029 58.241 56.100 0.187 0.000 0.945 53 R CB -1.173 28.940 30.300 -0.310 0.000 0.845 53 R HN 0.364 nan 8.270 nan 0.000 0.430 54 T N 0.962 115.549 114.554 0.056 0.000 2.708 54 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 54 T C 1.948 176.667 174.700 0.032 0.000 1.037 54 T CA 2.153 64.268 62.100 0.025 0.000 1.146 54 T CB -0.359 68.504 68.868 -0.008 0.000 0.865 54 T HN 0.556 nan 8.240 nan 0.000 0.435 55 S N 1.193 116.902 115.700 0.014 0.000 2.368 55 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 55 S C 1.840 176.389 174.600 -0.085 0.000 1.030 55 S CA 0.878 59.029 58.200 -0.082 0.000 0.999 55 S CB -0.931 62.165 63.200 -0.173 0.000 0.844 55 S HN 0.341 nan 8.310 nan 0.000 0.459 56 F N 2.266 122.234 119.950 0.030 0.000 2.113 56 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 56 F C 2.764 178.570 175.800 0.010 0.000 1.103 56 F CA 1.349 59.364 58.000 0.024 0.000 1.248 56 F CB -0.649 38.390 39.000 0.065 0.000 0.999 56 F HN 0.312 nan 8.300 nan 0.000 0.475 57 E N 0.425 120.752 120.200 0.213 0.000 2.058 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 57 E C 2.233 178.878 176.600 0.074 0.000 0.997 57 E CA 1.455 57.910 56.400 0.091 0.000 0.801 57 E CB -0.311 29.410 29.700 0.036 0.000 0.746 57 E HN 0.388 nan 8.360 nan 0.000 0.450 58 L N 0.008 121.268 121.223 0.063 0.000 2.093 58 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 58 L C 2.615 179.544 176.870 0.100 0.000 1.085 58 L CA 1.018 55.916 54.840 0.096 0.000 0.755 58 L CB -0.567 41.517 42.059 0.043 0.000 0.904 58 L HN 0.330 nan 8.230 nan 0.000 0.435 59 G N -0.362 108.444 108.800 0.010 0.000 2.418 59 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 59 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 59 G C 1.769 176.649 174.900 -0.034 0.000 1.158 59 G CA 0.827 45.886 45.100 -0.068 0.000 0.771 59 G HN 0.464 nan 8.290 nan 0.000 0.545 60 A N 0.483 123.333 122.820 0.050 0.000 1.877 60 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 60 A C 2.177 179.799 177.584 0.063 0.000 1.186 60 A CA 1.669 53.740 52.037 0.058 0.000 0.620 60 A CB -0.597 18.451 19.000 0.081 0.000 0.822 60 A HN 0.431 nan 8.150 nan 0.000 0.443 61 F N 1.029 120.962 119.950 -0.027 0.000 2.095 61 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 61 F C 2.374 178.167 175.800 -0.013 0.000 1.104 61 F CA 2.258 60.252 58.000 -0.011 0.000 1.232 61 F CB -0.577 38.413 39.000 -0.017 0.000 0.987 61 F HN 0.348 nan 8.300 nan 0.000 0.475 62 Q N -0.004 119.648 119.800 -0.247 0.000 2.291 62 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 62 Q C 1.651 177.485 176.000 -0.278 0.000 0.970 62 Q CA 1.068 56.672 55.803 -0.331 0.000 0.876 62 Q CB -0.161 28.500 28.738 -0.129 0.000 0.935 62 Q HN 0.469 nan 8.270 nan 0.000 0.455 63 L N -0.722 120.373 121.223 -0.214 0.000 2.700 63 L HA 0.261 4.601 4.340 -0.000 0.000 0.234 63 L C 0.846 177.653 176.870 -0.104 0.000 1.156 63 L CA 0.168 54.918 54.840 -0.150 0.000 0.946 63 L CB 0.165 42.135 42.059 -0.147 0.000 1.216 63 L HN 0.352 nan 8.230 nan 0.000 0.493 64 G N 0.011 108.713 108.800 -0.163 0.000 2.143 64 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 64 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 64 G C 0.445 175.340 174.900 -0.008 0.000 0.981 64 G CA -0.004 45.036 45.100 -0.101 0.000 0.665 64 G HN 0.528 nan 8.290 nan 0.000 0.528 65 G N -1.443 107.370 108.800 0.022 0.000 2.795 65 G HA2 0.691 4.651 3.960 -0.000 0.000 0.267 65 G HA3 0.691 4.651 3.960 -0.000 0.000 0.267 65 G C -0.819 174.193 174.900 0.187 0.000 1.362 65 G CA -0.167 44.991 45.100 0.096 0.000 1.048 65 G HN 0.966 nan 8.290 nan 0.000 0.547 66 H N -1.639 117.483 119.070 0.087 0.000 2.865 66 H HA 0.634 5.189 4.556 -0.000 0.000 0.362 66 H C -0.551 174.828 175.328 0.085 0.000 1.114 66 H CA -0.180 55.929 56.048 0.100 0.000 1.208 66 H CB 1.734 31.543 29.762 0.079 0.000 1.727 66 H HN 0.684 nan 8.280 nan 0.000 0.534 67 A N 4.039 126.643 122.820 -0.360 0.000 2.305 67 A HA 0.604 4.924 4.320 -0.000 0.000 0.322 67 A C -1.010 176.473 177.584 -0.169 0.000 1.187 67 A CA -0.649 51.297 52.037 -0.153 0.000 0.825 67 A CB 0.950 19.908 19.000 -0.069 0.000 1.164 67 A HN 0.464 nan 8.150 nan 0.000 0.498 68 V N 3.500 123.432 119.914 0.031 0.000 2.357 68 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 68 V C -0.169 175.954 176.094 0.048 0.000 1.018 68 V CA -0.484 61.865 62.300 0.083 0.000 0.841 68 V CB 1.329 33.224 31.823 0.121 0.000 0.991 68 V HN 0.627 nan 8.190 nan 0.000 0.437 69 V N 7.197 127.143 119.914 0.052 0.000 2.432 69 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 69 V C -0.053 176.078 176.094 0.061 0.000 1.043 69 V CA -0.270 62.083 62.300 0.088 0.000 0.925 69 V CB 1.272 33.149 31.823 0.090 0.000 0.985 69 V HN 0.621 nan 8.190 nan 0.000 0.466 70 L N 4.995 126.254 121.223 0.059 0.000 2.381 70 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 70 L C -0.449 176.405 176.870 -0.027 0.000 0.997 70 L CA -0.539 54.301 54.840 0.001 0.000 0.818 70 L CB 2.271 44.322 42.059 -0.014 0.000 1.310 70 L HN 0.575 nan 8.230 nan 0.000 0.416 71 Q N 2.853 122.608 119.800 -0.075 0.000 2.891 71 Q HA 0.311 4.650 4.340 -0.000 0.000 0.242 71 Q C -2.536 173.373 176.000 -0.151 0.000 0.959 71 Q CA -1.860 53.872 55.803 -0.119 0.000 0.707 71 Q CB 1.836 30.534 28.738 -0.067 0.000 1.283 71 Q HN 0.256 nan 8.270 nan 0.000 0.480 72 P HA -0.061 nan 4.420 nan 0.000 0.262 72 P C 0.866 178.156 177.300 -0.017 0.000 1.182 72 P CA 1.299 64.330 63.100 -0.114 0.000 0.761 72 P CB 0.701 32.305 31.700 -0.161 0.000 0.795 73 G N 2.575 111.388 108.800 0.022 0.000 2.234 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 73 G C 1.131 176.021 174.900 -0.015 0.000 0.997 73 G CA 0.120 45.247 45.100 0.044 0.000 0.623 73 G HN 0.461 nan 8.290 nan 0.000 0.514 74 K N 0.328 120.693 120.400 -0.057 0.000 2.267 74 K HA 0.247 4.567 4.320 -0.000 0.000 0.213 74 K C 2.041 178.566 176.600 -0.125 0.000 1.060 74 K CA 1.855 58.097 56.287 -0.075 0.000 0.935 74 K CB -0.281 32.181 32.500 -0.064 0.000 1.096 74 K HN 0.495 nan 8.250 nan 0.000 0.468 75 D N 0.324 120.639 120.400 -0.142 0.000 2.856 75 D HA 0.153 4.793 4.640 -0.000 0.000 0.283 75 D C 0.716 176.849 176.300 -0.278 0.000 1.051 75 D CA -0.096 53.792 54.000 -0.187 0.000 0.965 75 D CB -0.423 40.301 40.800 -0.127 0.000 1.201 75 D HN 0.110 nan 8.370 nan 0.000 0.474 76 A N -0.128 122.576 122.820 -0.193 0.000 2.327 76 A HA 0.438 4.758 4.320 -0.000 0.000 0.255 76 A C -0.632 176.847 177.584 -0.175 0.000 1.099 76 A CA -0.582 51.350 52.037 -0.175 0.000 0.801 76 A CB -0.061 18.916 19.000 -0.038 0.000 1.062 76 A HN 0.311 nan 8.150 nan 0.000 0.496 77 W N 0.424 121.735 121.300 0.018 0.000 2.184 77 W HA 0.405 5.065 4.660 -0.000 0.000 0.338 77 W C -1.846 174.698 176.519 0.041 0.000 1.257 77 W CA -1.724 55.635 57.345 0.024 0.000 1.243 77 W CB 0.187 29.657 29.460 0.017 0.000 1.122 77 W HN 0.456 nan 8.180 nan 0.000 0.585 78 P HA 0.139 nan 4.420 nan 0.000 0.268 78 P C -0.632 176.791 177.300 0.205 0.000 1.205 78 P CA 0.416 63.666 63.100 0.250 0.000 0.771 78 P CB 0.975 32.806 31.700 0.217 0.000 0.858 79 I N 1.306 122.010 120.570 0.223 0.000 2.441 79 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 79 I C 0.571 176.606 176.117 -0.136 0.000 0.994 79 I CA -0.923 60.377 61.300 0.001 0.000 1.144 79 I CB 1.803 39.771 38.000 -0.053 0.000 1.314 79 I HN 0.256 nan 8.210 nan 0.000 0.445 80 E N 3.856 123.839 120.200 -0.361 0.000 2.197 80 E HA 0.366 4.716 4.350 -0.000 0.000 0.281 80 E C -0.731 175.371 176.600 -0.830 0.000 0.995 80 E CA 0.030 56.221 56.400 -0.348 0.000 0.808 80 E CB 0.841 30.415 29.700 -0.210 0.000 1.093 80 E HN 0.411 nan 8.360 nan 0.000 0.394 81 F N 1.024 120.774 119.950 -0.332 0.000 2.712 81 F HA 0.290 4.816 4.527 -0.000 0.000 0.297 81 F C 0.470 176.185 175.800 -0.143 0.000 1.114 81 F CA -0.469 57.334 58.000 -0.328 0.000 1.305 81 F CB 0.177 39.068 39.000 -0.182 0.000 1.086 81 F HN 0.299 nan 8.300 nan 0.000 0.599 82 N N 2.063 120.824 118.700 0.102 0.000 2.492 82 N HA 0.195 4.935 4.740 -0.000 0.000 0.260 82 N C -0.382 175.289 175.510 0.269 0.000 1.215 82 N CA 0.204 53.344 53.050 0.149 0.000 0.923 82 N CB 0.879 39.426 38.487 0.100 0.000 1.092 82 N HN 0.068 nan 8.380 nan 0.000 0.448 83 L N 0.156 121.500 121.223 0.202 0.000 2.334 83 L HA 0.348 4.688 4.340 -0.000 0.000 0.277 83 L C 1.530 178.437 176.870 0.060 0.000 1.075 83 L CA -0.541 54.389 54.840 0.149 0.000 0.804 83 L CB 1.099 43.225 42.059 0.112 0.000 1.174 83 L HN 0.772 nan 8.230 nan 0.000 0.438 84 G N 1.609 110.406 108.800 -0.003 0.000 2.189 84 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 84 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 84 G C 0.425 175.326 174.900 0.002 0.000 0.975 84 G CA 0.486 45.577 45.100 -0.015 0.000 0.644 84 G HN 0.585 nan 8.290 nan 0.000 0.537 85 T N 0.060 114.632 114.554 0.029 0.000 2.868 85 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 85 T C 0.676 175.386 174.700 0.017 0.000 1.028 85 T CA -0.047 62.072 62.100 0.032 0.000 1.059 85 T CB 2.106 71.007 68.868 0.054 0.000 0.991 85 T HN 0.391 nan 8.240 nan 0.000 0.531 86 V N 3.589 123.510 119.914 0.013 0.000 2.353 86 V HA 0.170 4.290 4.120 -0.000 0.000 0.264 86 V C 0.589 176.689 176.094 0.010 0.000 1.049 86 V CA -0.200 62.102 62.300 0.004 0.000 0.896 86 V CB 0.295 32.119 31.823 0.001 0.000 1.025 86 V HN 0.845 nan 8.190 nan 0.000 0.475 87 M N 5.298 124.902 119.600 0.006 0.000 3.442 87 M HA 0.119 4.599 4.480 -0.000 0.000 0.232 87 M C 0.359 176.658 176.300 -0.001 0.000 1.508 87 M CA 0.086 55.391 55.300 0.007 0.000 1.647 87 M CB -0.332 32.270 32.600 0.003 0.000 1.126 87 M HN 0.720 nan 8.290 nan 0.000 0.557 88 D N -0.606 119.798 120.400 0.006 0.000 2.501 88 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 88 D C 0.686 176.995 176.300 0.015 0.000 1.202 88 D CA -0.112 53.892 54.000 0.005 0.000 0.829 88 D CB 0.275 41.077 40.800 0.004 0.000 1.023 88 D HN 0.419 nan 8.370 nan 0.000 0.499 89 G N 0.361 109.175 108.800 0.023 0.000 3.134 89 G HA2 0.110 4.069 3.960 -0.000 0.000 0.158 89 G HA3 0.110 4.069 3.960 -0.000 0.000 0.158 89 G C 0.533 175.459 174.900 0.043 0.000 1.334 89 G CA -0.205 44.916 45.100 0.035 0.000 1.001 89 G HN -0.081 nan 8.290 nan 0.000 0.600 90 D N 0.609 121.044 120.400 0.058 0.000 2.149 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 90 D C 1.574 177.926 176.300 0.087 0.000 0.972 90 D CA 1.309 55.355 54.000 0.076 0.000 0.835 90 D CB -0.496 40.356 40.800 0.088 0.000 0.966 90 D HN 0.405 nan 8.370 nan 0.000 0.476 91 T N 0.038 114.637 114.554 0.075 0.000 2.916 91 T HA 0.090 4.439 4.350 -0.000 0.000 0.303 91 T C 0.952 175.672 174.700 0.033 0.000 1.025 91 T CA -0.308 61.833 62.100 0.069 0.000 1.142 91 T CB 1.935 70.827 68.868 0.040 0.000 0.947 91 T HN -0.194 nan 8.240 nan 0.000 0.544 92 E N 1.641 121.863 120.200 0.037 0.000 2.216 92 E HA 0.103 4.453 4.350 -0.000 0.000 0.192 92 E C 0.789 177.320 176.600 -0.116 0.000 0.973 92 E CA 0.696 57.059 56.400 -0.061 0.000 0.851 92 E CB 0.359 29.992 29.700 -0.112 0.000 0.804 92 E HN 0.984 nan 8.360 nan 0.000 0.477 93 E N -1.039 119.115 120.200 -0.076 0.000 2.433 93 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 93 E C -0.620 175.908 176.600 -0.119 0.000 0.976 93 E CA -0.790 55.552 56.400 -0.096 0.000 0.793 93 E CB 1.511 31.146 29.700 -0.108 0.000 1.311 93 E HN -0.112 nan 8.360 nan 0.000 0.460 94 H N 0.953 119.889 119.070 -0.224 0.000 2.472 94 H HA 0.202 4.758 4.556 -0.000 0.000 0.335 94 H C 0.696 175.769 175.328 -0.425 0.000 1.136 94 H CA -0.481 55.376 56.048 -0.318 0.000 1.264 94 H CB 1.863 31.453 29.762 -0.287 0.000 1.486 94 H HN 0.688 nan 8.280 nan 0.000 0.517 95 I N 4.231 124.337 120.570 -0.772 0.000 2.423 95 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 95 I C 2.163 177.988 176.117 -0.486 0.000 1.151 95 I CA 1.865 62.745 61.300 -0.701 0.000 1.421 95 I CB -0.772 36.681 38.000 -0.911 0.000 1.079 95 I HN 0.726 nan 8.210 nan 0.000 0.431 96 A N -0.095 122.451 122.820 -0.458 0.000 1.892 96 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 96 A C 2.183 179.526 177.584 -0.402 0.000 1.188 96 A CA 2.206 53.711 52.037 -0.886 0.000 0.631 96 A CB -0.792 17.710 19.000 -0.831 0.000 0.822 96 A HN 0.490 nan 8.150 nan 0.000 0.447 97 E N -0.627 119.418 120.200 -0.257 0.000 2.072 97 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 97 E C 2.060 178.580 176.600 -0.135 0.000 0.982 97 E CA 1.004 57.304 56.400 -0.167 0.000 0.803 97 E CB -0.485 29.137 29.700 -0.130 0.000 0.755 97 E HN 0.291 nan 8.360 nan 0.000 0.453 98 V N 1.091 120.914 119.914 -0.151 0.000 2.287 98 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 98 V C 2.218 178.284 176.094 -0.047 0.000 1.053 98 V CA 2.050 64.297 62.300 -0.087 0.000 1.027 98 V CB -0.886 30.870 31.823 -0.112 0.000 0.646 98 V HN 0.358 nan 8.190 nan 0.000 0.447 99 A N -0.376 122.382 122.820 -0.103 0.000 1.930 99 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 99 A C 2.355 179.966 177.584 0.045 0.000 1.175 99 A CA 1.718 53.768 52.037 0.022 0.000 0.627 99 A CB -0.453 18.566 19.000 0.031 0.000 0.815 99 A HN 0.522 nan 8.150 nan 0.000 0.443 100 R N -0.795 119.700 120.500 -0.008 0.000 2.092 100 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 100 R C 2.024 178.275 176.300 -0.081 0.000 1.119 100 R CA 1.301 57.390 56.100 -0.018 0.000 0.970 100 R CB -0.459 29.820 30.300 -0.034 0.000 0.864 100 R HN 0.377 nan 8.270 nan 0.000 0.440 101 V N 1.452 121.293 119.914 -0.122 0.000 2.270 101 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 101 V C 2.273 178.146 176.094 -0.369 0.000 1.043 101 V CA 1.670 63.814 62.300 -0.261 0.000 1.014 101 V CB -0.405 31.304 31.823 -0.190 0.000 0.645 101 V HN 0.287 nan 8.190 nan 0.000 0.447 102 L N 0.521 121.674 121.223 -0.115 0.000 2.127 102 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 102 L C 2.506 179.391 176.870 0.025 0.000 1.089 102 L CA 1.604 56.460 54.840 0.027 0.000 0.757 102 L CB -1.023 41.134 42.059 0.163 0.000 0.899 102 L HN 0.509 nan 8.230 nan 0.000 0.434 103 G N -0.705 108.098 108.800 0.006 0.000 2.509 103 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 103 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 103 G C 1.653 176.553 174.900 0.001 0.000 1.124 103 G CA 0.099 45.222 45.100 0.037 0.000 0.776 103 G HN 0.182 nan 8.290 nan 0.000 0.547 104 R N -0.878 119.556 120.500 -0.111 0.000 2.280 104 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 104 R C 1.371 177.695 176.300 0.041 0.000 0.935 104 R CA 0.155 56.197 56.100 -0.098 0.000 1.033 104 R CB -0.256 29.910 30.300 -0.223 0.000 0.964 104 R HN 0.600 nan 8.270 nan 0.000 0.489 105 Y N 0.026 120.362 120.300 0.059 0.000 2.351 105 Y HA 0.094 4.644 4.550 -0.000 0.000 0.291 105 Y C 1.427 177.364 175.900 0.062 0.000 1.153 105 Y CA -0.250 57.884 58.100 0.057 0.000 1.193 105 Y CB 0.350 38.846 38.460 0.060 0.000 1.187 105 Y HN -0.240 nan 8.280 nan 0.000 0.524 106 V N -1.804 118.262 119.914 0.253 0.000 3.109 106 V HA 0.271 4.391 4.120 -0.000 0.000 0.317 106 V C -0.052 176.120 176.094 0.130 0.000 1.074 106 V CA -0.693 61.709 62.300 0.171 0.000 1.033 106 V CB 1.584 33.500 31.823 0.156 0.000 1.111 106 V HN 0.220 nan 8.190 nan 0.000 0.458 107 D N 0.290 120.757 120.400 0.112 0.000 2.367 107 D HA 0.321 4.961 4.640 -0.000 0.000 0.207 107 D C 0.079 176.439 176.300 0.100 0.000 1.034 107 D CA 0.746 54.805 54.000 0.098 0.000 0.861 107 D CB 0.991 41.844 40.800 0.089 0.000 0.943 107 D HN 0.407 nan 8.370 nan 0.000 0.515 108 L N 0.627 121.908 121.223 0.096 0.000 2.518 108 L HA 0.486 4.825 4.340 -0.000 0.000 0.257 108 L C -1.127 175.777 176.870 0.057 0.000 0.980 108 L CA -0.705 54.188 54.840 0.089 0.000 0.837 108 L CB 3.064 45.170 42.059 0.079 0.000 1.410 108 L HN -0.283 nan 8.230 nan 0.000 0.410 109 I N 0.919 121.514 120.570 0.043 0.000 2.499 109 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 109 I C 0.054 176.072 176.117 -0.165 0.000 1.048 109 I CA -0.424 60.854 61.300 -0.037 0.000 1.062 109 I CB 2.146 40.177 38.000 0.050 0.000 1.238 109 I HN 0.646 nan 8.210 nan 0.000 0.426 110 G N 4.600 113.206 108.800 -0.323 0.000 2.388 110 G HA2 0.634 4.594 3.960 -0.000 0.000 0.330 110 G HA3 0.634 4.594 3.960 -0.000 0.000 0.330 110 G C -1.536 173.032 174.900 -0.554 0.000 1.142 110 G CA -0.553 44.269 45.100 -0.464 0.000 0.908 110 G HN 0.378 nan 8.290 nan 0.000 0.473 111 V N 2.051 121.665 119.914 -0.500 0.000 2.733 111 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 111 V C -0.921 174.990 176.094 -0.305 0.000 1.084 111 V CA -1.135 60.866 62.300 -0.498 0.000 0.905 111 V CB 2.044 33.458 31.823 -0.682 0.000 1.010 111 V HN 0.891 nan 8.190 nan 0.000 0.424 112 R N 5.112 125.461 120.500 -0.251 0.000 2.393 112 R HA 0.871 5.210 4.340 -0.000 0.000 0.315 112 R C -0.937 175.407 176.300 0.074 0.000 0.952 112 R CA 0.352 56.399 56.100 -0.089 0.000 0.842 112 R CB 1.759 32.009 30.300 -0.084 0.000 1.163 112 R HN 1.092 nan 8.270 nan 0.000 0.450 113 A N 5.425 128.279 122.820 0.056 0.000 2.611 113 A HA 0.439 4.759 4.320 -0.000 0.000 0.282 113 A C -1.407 176.270 177.584 0.154 0.000 1.114 113 A CA -0.687 51.357 52.037 0.012 0.000 0.800 113 A CB 0.282 19.139 19.000 -0.239 0.000 1.325 113 A HN 0.516 nan 8.150 nan 0.000 0.411 114 F N 2.366 122.345 119.950 0.049 0.000 2.440 114 F HA 0.438 4.965 4.527 -0.000 0.000 0.323 114 F C -1.403 174.380 175.800 -0.028 0.000 1.192 114 F CA -2.075 55.957 58.000 0.052 0.000 1.252 114 F CB -0.232 38.880 39.000 0.187 0.000 1.214 114 F HN 0.357 nan 8.300 nan 0.000 0.578 115 P HA 0.096 nan 4.420 nan 0.000 0.272 115 P C -0.212 177.023 177.300 -0.108 0.000 1.240 115 P CA -0.202 62.832 63.100 -0.111 0.000 0.791 115 P CB 0.883 32.498 31.700 -0.141 0.000 0.978 116 K N -0.195 120.239 120.400 0.057 0.000 2.400 116 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 116 K C 0.059 176.941 176.600 0.469 0.000 1.033 116 K CA 0.311 56.750 56.287 0.254 0.000 1.021 116 K CB -0.427 32.185 32.500 0.186 0.000 0.808 116 K HN 0.326 nan 8.250 nan 0.000 0.505 117 F N -1.732 118.476 119.950 0.430 0.000 2.914 117 F HA -0.292 4.234 4.527 -0.000 0.000 0.304 117 F C 1.036 177.077 175.800 0.402 0.000 0.712 117 F CA 0.179 58.371 58.000 0.321 0.000 1.211 117 F CB -2.117 36.930 39.000 0.077 0.000 1.515 117 F HN -0.170 nan 8.300 nan 0.000 0.350 118 V N -1.750 118.468 119.914 0.506 0.000 2.825 118 V HA 0.088 4.208 4.120 -0.000 0.000 0.246 118 V C 0.611 176.905 176.094 0.333 0.000 1.068 118 V CA 1.749 64.258 62.300 0.348 0.000 1.088 118 V CB 0.293 32.260 31.823 0.240 0.000 0.733 118 V HN 0.366 nan 8.190 nan 0.000 0.468 119 D N -1.701 118.938 120.400 0.399 0.000 2.470 119 D HA 0.063 4.703 4.640 -0.000 0.000 0.233 119 D C 0.077 176.513 176.300 0.227 0.000 1.372 119 D CA -0.559 53.605 54.000 0.272 0.000 0.994 119 D CB 0.886 41.758 40.800 0.120 0.000 1.377 119 D HN 0.239 nan 8.370 nan 0.000 0.586 120 W N 3.355 124.571 121.300 -0.139 0.000 2.392 120 W HA -0.152 4.508 4.660 -0.000 0.000 0.279 120 W C 0.934 177.283 176.519 -0.283 0.000 1.225 120 W CA 0.674 57.701 57.345 -0.531 0.000 1.233 120 W CB 0.369 29.288 29.460 -0.901 0.000 1.122 120 W HN 0.309 nan 8.180 nan 0.000 0.561 121 S N 0.579 116.156 115.700 -0.206 0.000 2.399 121 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 121 S C 1.634 176.053 174.600 -0.302 0.000 1.022 121 S CA 1.423 59.462 58.200 -0.268 0.000 0.983 121 S CB -0.108 63.016 63.200 -0.127 0.000 0.803 121 S HN 0.321 nan 8.310 nan 0.000 0.480 122 K N 0.542 120.809 120.400 -0.221 0.000 2.128 122 K HA 0.039 4.358 4.320 -0.000 0.000 0.202 122 K C 1.517 177.951 176.600 -0.278 0.000 1.050 122 K CA 0.970 57.143 56.287 -0.190 0.000 0.966 122 K CB -0.119 32.332 32.500 -0.082 0.000 0.759 122 K HN 0.178 nan 8.250 nan 0.000 0.454 123 D N 1.310 121.522 120.400 -0.313 0.000 2.144 123 D HA -0.166 4.473 4.640 -0.000 0.000 0.199 123 D C 1.838 177.729 176.300 -0.682 0.000 0.984 123 D CA 1.119 54.899 54.000 -0.366 0.000 0.834 123 D CB -0.129 40.588 40.800 -0.139 0.000 0.955 123 D HN 0.298 nan 8.370 nan 0.000 0.465 124 R N 1.120 120.896 120.500 -1.206 0.000 2.285 124 R HA -0.070 4.269 4.340 -0.000 0.000 0.213 124 R C 1.559 177.515 176.300 -0.573 0.000 1.068 124 R CA 0.899 56.284 56.100 -1.191 0.000 1.004 124 R CB -0.123 29.245 30.300 -1.553 0.000 0.873 124 R HN -0.037 nan 8.270 nan 0.000 0.467 125 E N 1.682 121.624 120.200 -0.430 0.000 2.427 125 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 125 E C -0.234 176.250 176.600 -0.194 0.000 1.028 125 E CA 0.577 56.819 56.400 -0.263 0.000 0.864 125 E CB -0.170 29.406 29.700 -0.206 0.000 0.813 125 E HN 0.314 nan 8.360 nan 0.000 0.514 126 D N 0.262 120.534 120.400 -0.213 0.000 2.699 126 D HA -0.236 4.404 4.640 -0.000 0.000 0.239 126 D C 0.688 176.912 176.300 -0.127 0.000 1.136 126 D CA 1.008 54.922 54.000 -0.144 0.000 0.668 126 D CB -1.274 39.479 40.800 -0.078 0.000 1.060 126 D HN 0.550 nan 8.370 nan 0.000 0.429 127 Q N -0.593 119.108 119.800 -0.165 0.000 2.096 127 Q HA -0.180 4.159 4.340 -0.000 0.000 0.204 127 Q C 1.958 177.857 176.000 -0.169 0.000 0.982 127 Q CA 1.961 57.681 55.803 -0.140 0.000 0.850 127 Q CB 0.089 28.737 28.738 -0.150 0.000 0.901 127 Q HN 0.418 nan 8.270 nan 0.000 0.422 128 V N 0.909 120.599 119.914 -0.373 0.000 2.261 128 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 128 V C 2.321 178.465 176.094 0.084 0.000 1.047 128 V CA 1.616 63.637 62.300 -0.466 0.000 1.015 128 V CB -0.678 30.710 31.823 -0.725 0.000 0.642 128 V HN 0.413 nan 8.190 nan 0.000 0.446 129 L N 0.123 121.359 121.223 0.022 0.000 2.017 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 129 L C 2.417 179.349 176.870 0.103 0.000 1.073 129 L CA 1.994 56.886 54.840 0.087 0.000 0.745 129 L CB -0.719 41.345 42.059 0.009 0.000 0.894 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 K N -1.127 119.297 120.400 0.040 0.000 2.097 130 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 130 K C 2.086 178.707 176.600 0.036 0.000 1.049 130 K CA 1.508 57.803 56.287 0.013 0.000 0.933 130 K CB -0.204 32.288 32.500 -0.013 0.000 0.717 130 K HN 0.314 nan 8.250 nan 0.000 0.442 131 S N 0.684 116.457 115.700 0.122 0.000 2.368 131 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 131 S C 1.703 176.406 174.600 0.170 0.000 1.029 131 S CA 1.150 59.462 58.200 0.185 0.000 0.988 131 S CB -0.276 63.154 63.200 0.383 0.000 0.838 131 S HN 0.186 nan 8.310 nan 0.000 0.462 132 F N 1.871 121.925 119.950 0.174 0.000 2.134 132 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 132 F C 2.576 178.380 175.800 0.006 0.000 1.097 132 F CA 0.989 59.070 58.000 0.134 0.000 1.264 132 F CB -0.577 38.488 39.000 0.107 0.000 1.001 132 F HN 0.181 nan 8.300 nan 0.000 0.479 133 A N -0.383 122.466 122.820 0.048 0.000 1.972 133 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 133 A C 2.199 179.712 177.584 -0.118 0.000 1.169 133 A CA 1.823 53.688 52.037 -0.287 0.000 0.635 133 A CB -0.672 18.075 19.000 -0.421 0.000 0.810 133 A HN 0.379 nan 8.150 nan 0.000 0.446 134 K N -1.679 118.647 120.400 -0.123 0.000 2.007 134 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 134 K C 1.580 178.018 176.600 -0.271 0.000 1.047 134 K CA 1.616 57.748 56.287 -0.258 0.000 0.937 134 K CB -0.285 31.916 32.500 -0.500 0.000 0.718 134 K HN 0.485 nan 8.250 nan 0.000 0.438 135 Y N 0.540 120.855 120.300 0.026 0.000 2.517 135 Y HA 0.158 4.707 4.550 -0.000 0.000 0.281 135 Y C 1.150 177.075 175.900 0.042 0.000 1.125 135 Y CA 0.098 58.206 58.100 0.013 0.000 1.283 135 Y CB 0.170 38.608 38.460 -0.036 0.000 1.042 135 Y HN -0.053 nan 8.280 nan 0.000 0.547 136 S N 2.685 118.512 115.700 0.211 0.000 2.528 136 S HA 0.117 4.586 4.470 -0.000 0.000 0.277 136 S C -1.431 173.285 174.600 0.193 0.000 1.297 136 S CA -1.327 57.001 58.200 0.212 0.000 1.052 136 S CB 0.821 64.185 63.200 0.272 0.000 0.917 136 S HN 0.098 nan 8.310 nan 0.000 0.492 137 P HA 0.121 nan 4.420 nan 0.000 0.255 137 P C 0.102 177.471 177.300 0.116 0.000 1.248 137 P CA 0.169 63.337 63.100 0.114 0.000 0.807 137 P CB -0.119 31.627 31.700 0.077 0.000 1.150 138 V N -4.591 115.416 119.914 0.156 0.000 2.960 138 V HA 0.691 4.811 4.120 -0.000 0.000 0.315 138 V C -3.120 173.105 176.094 0.218 0.000 1.087 138 V CA -3.452 58.935 62.300 0.145 0.000 0.982 138 V CB 1.286 33.186 31.823 0.129 0.000 1.039 138 V HN -0.330 nan 8.190 nan 0.000 0.437 139 P HA 0.200 nan 4.420 nan 0.000 0.264 139 P C -0.688 176.835 177.300 0.372 0.000 1.183 139 P CA 0.273 63.521 63.100 0.247 0.000 0.763 139 P CB 0.594 32.383 31.700 0.148 0.000 0.807 140 V N 5.352 125.638 119.914 0.620 0.000 2.513 140 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 140 V C 0.341 176.580 176.094 0.241 0.000 1.035 140 V CA -0.445 62.015 62.300 0.266 0.000 0.889 140 V CB 1.496 33.354 31.823 0.059 0.000 0.988 140 V HN 0.367 nan 8.190 nan 0.000 0.440 141 I N 3.696 124.333 120.570 0.111 0.000 2.406 141 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 141 I C -0.100 176.054 176.117 0.061 0.000 0.999 141 I CA -0.626 60.775 61.300 0.168 0.000 1.124 141 I CB 1.807 39.885 38.000 0.130 0.000 1.289 141 I HN 0.523 nan 8.210 nan 0.000 0.441 142 N N 7.299 126.084 118.700 0.142 0.000 2.416 142 N HA 0.181 4.920 4.740 -0.000 0.000 0.265 142 N C 0.074 175.655 175.510 0.118 0.000 1.195 142 N CA 0.314 53.404 53.050 0.068 0.000 0.943 142 N CB 0.786 39.304 38.487 0.051 0.000 1.115 142 N HN 0.607 nan 8.380 nan 0.000 0.481 143 M N 1.929 121.527 119.600 -0.003 0.000 2.493 143 M HA 0.160 4.640 4.480 -0.000 0.000 0.244 143 M C -0.398 175.881 176.300 -0.036 0.000 1.182 143 M CA 0.080 55.410 55.300 0.050 0.000 0.981 143 M CB -0.307 32.198 32.600 -0.159 0.000 1.551 143 M HN 0.608 nan 8.290 nan 0.000 0.476 144 E N 0.485 120.629 120.200 -0.093 0.000 7.511 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.215 144 E C -0.477 176.153 176.600 0.050 0.000 0.871 144 E CA 0.312 56.601 56.400 -0.184 0.000 1.658 144 E CB -0.219 29.178 29.700 -0.505 0.000 0.896 144 E HN 0.475 nan 8.360 nan 0.000 0.262 145 T N 1.239 115.820 114.554 0.045 0.000 3.216 145 T HA 0.369 4.719 4.350 -0.000 0.000 0.167 145 T C 1.656 176.395 174.700 0.065 0.000 0.905 145 T CA 0.314 62.463 62.100 0.081 0.000 1.042 145 T CB -0.254 68.621 68.868 0.011 0.000 1.787 145 T HN 0.617 nan 8.240 nan 0.000 0.355 146 I N 1.059 121.652 120.570 0.040 0.000 4.018 146 I HA 0.427 4.597 4.170 -0.000 0.000 0.337 146 I C 0.230 176.335 176.117 -0.020 0.000 1.327 146 I CA -0.403 60.931 61.300 0.058 0.000 1.100 146 I CB 0.182 38.243 38.000 0.103 0.000 1.025 146 I HN 0.547 nan 8.210 nan 0.000 0.396 147 T N -2.321 112.235 114.554 0.003 0.000 2.883 147 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 147 T C -0.853 173.901 174.700 0.089 0.000 1.117 147 T CA -0.483 61.617 62.100 0.000 0.000 1.006 147 T CB 2.207 71.129 68.868 0.090 0.000 1.191 147 T HN 0.181 nan 8.240 nan 0.000 0.508 148 H N 1.733 120.808 119.070 0.009 0.000 2.439 148 H HA 0.371 4.927 4.556 -0.000 0.000 0.228 148 H C -2.228 173.142 175.328 0.069 0.000 1.423 148 H CA -2.352 53.731 56.048 0.059 0.000 1.386 148 H CB 1.149 30.943 29.762 0.053 0.000 1.641 148 H HN 0.385 nan 8.280 nan 0.000 0.508 149 P HA -0.159 nan 4.420 nan 0.000 0.218 149 P C 1.315 178.794 177.300 0.299 0.000 1.148 149 P CA 0.888 64.060 63.100 0.120 0.000 0.822 149 P CB 0.294 31.849 31.700 -0.241 0.000 0.784 150 C N -0.784 118.763 119.300 0.412 0.000 2.440 150 C HA -0.072 4.388 4.460 -0.000 0.000 0.278 150 C C 3.012 178.036 174.990 0.056 0.000 1.295 150 C CA 1.025 60.214 59.018 0.285 0.000 1.738 150 C CB -1.808 26.133 27.740 0.335 0.000 1.987 150 C HN 0.230 nan 8.230 nan 0.000 0.492 151 Q N 1.300 121.017 119.800 -0.138 0.000 2.079 151 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 151 Q C 1.972 177.920 176.000 -0.086 0.000 0.974 151 Q CA 1.674 57.299 55.803 -0.298 0.000 0.840 151 Q CB -0.308 27.990 28.738 -0.733 0.000 0.898 151 Q HN 0.635 nan 8.270 nan 0.000 0.430 152 E N -0.228 119.954 120.200 -0.029 0.000 2.086 152 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 152 E C 1.938 178.565 176.600 0.045 0.000 1.012 152 E CA 1.560 57.971 56.400 0.018 0.000 0.812 152 E CB -0.263 29.457 29.700 0.034 0.000 0.743 152 E HN 0.385 nan 8.360 nan 0.000 0.453 153 L N 0.173 121.425 121.223 0.048 0.000 2.156 153 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 153 L C 2.577 179.455 176.870 0.013 0.000 1.095 153 L CA 0.705 55.560 54.840 0.026 0.000 0.770 153 L CB -0.473 41.593 42.059 0.012 0.000 0.914 153 L HN 0.142 nan 8.230 nan 0.000 0.439 154 A N -0.375 122.453 122.820 0.013 0.000 1.898 154 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 154 A C 2.121 179.730 177.584 0.041 0.000 1.181 154 A CA 1.788 53.835 52.037 0.016 0.000 0.620 154 A CB -0.714 18.282 19.000 -0.006 0.000 0.819 154 A HN 0.468 nan 8.150 nan 0.000 0.442 155 H N 0.153 119.177 119.070 -0.078 0.000 2.293 155 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 155 H C 2.224 177.505 175.328 -0.079 0.000 1.082 155 H CA 2.050 58.025 56.048 -0.121 0.000 1.308 155 H CB -0.431 29.178 29.762 -0.254 0.000 1.375 155 H HN 0.359 nan 8.280 nan 0.000 0.495 156 A N 0.649 123.409 122.820 -0.100 0.000 1.883 156 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 156 A C 2.464 180.000 177.584 -0.080 0.000 1.186 156 A CA 1.805 53.765 52.037 -0.129 0.000 0.624 156 A CB -1.118 17.851 19.000 -0.052 0.000 0.822 156 A HN 0.482 nan 8.150 nan 0.000 0.444 157 L N -0.230 120.972 121.223 -0.036 0.000 2.042 157 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 157 L C 2.688 179.551 176.870 -0.010 0.000 1.076 157 L CA 2.289 57.124 54.840 -0.010 0.000 0.749 157 L CB -0.859 41.207 42.059 0.012 0.000 0.893 157 L HN 0.360 nan 8.230 nan 0.000 0.432 158 A N -0.666 122.138 122.820 -0.027 0.000 1.940 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 158 A C 2.251 179.817 177.584 -0.029 0.000 1.176 158 A CA 2.000 54.024 52.037 -0.023 0.000 0.631 158 A CB -0.835 18.151 19.000 -0.024 0.000 0.814 158 A HN 0.526 nan 8.150 nan 0.000 0.446 159 L N -1.094 120.088 121.223 -0.068 0.000 2.072 159 L HA -0.215 4.125 4.340 -0.000 0.000 0.205 159 L C 2.848 179.835 176.870 0.195 0.000 1.079 159 L CA 1.410 56.279 54.840 0.049 0.000 0.752 159 L CB -0.668 41.404 42.059 0.021 0.000 0.906 159 L HN 0.476 nan 8.230 nan 0.000 0.436 160 Q N -0.004 119.860 119.800 0.108 0.000 2.119 160 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 160 Q C 2.043 178.094 176.000 0.085 0.000 0.972 160 Q CA 1.380 57.252 55.803 0.115 0.000 0.847 160 Q CB -0.063 28.704 28.738 0.049 0.000 0.903 160 Q HN 0.558 nan 8.270 nan 0.000 0.433 161 E N -0.078 120.148 120.200 0.044 0.000 2.047 161 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 161 E C 1.885 178.478 176.600 -0.012 0.000 0.987 161 E CA 1.098 57.507 56.400 0.015 0.000 0.799 161 E CB -0.138 29.567 29.700 0.009 0.000 0.752 161 E HN 0.399 nan 8.360 nan 0.000 0.449 162 H N -0.043 118.950 119.070 -0.128 0.000 2.319 162 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 162 H C 1.380 176.511 175.328 -0.329 0.000 1.092 162 H CA 1.698 57.578 56.048 -0.281 0.000 1.302 162 H CB -0.180 29.297 29.762 -0.474 0.000 1.373 162 H HN 0.089 nan 8.280 nan 0.000 0.497 163 F N -0.553 119.343 119.950 -0.090 0.000 2.789 163 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 163 F C 1.929 177.673 175.800 -0.094 0.000 1.132 163 F CA 0.428 58.355 58.000 -0.122 0.000 1.404 163 F CB 0.346 39.345 39.000 -0.003 0.000 1.114 163 F HN 0.417 nan 8.300 nan 0.000 0.584 164 G N 1.257 110.086 108.800 0.047 0.000 2.198 164 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 164 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 164 G C 0.169 175.096 174.900 0.044 0.000 1.025 164 G CA 0.607 45.721 45.100 0.023 0.000 0.769 164 G HN 0.490 nan 8.290 nan 0.000 0.507 165 T N -1.929 112.669 114.554 0.073 0.000 2.957 165 T HA 0.612 4.962 4.350 -0.000 0.000 0.336 165 T C -2.240 172.487 174.700 0.046 0.000 1.462 165 T CA -0.266 61.862 62.100 0.047 0.000 1.073 165 T CB 1.842 70.732 68.868 0.037 0.000 1.319 165 T HN -0.139 nan 8.240 nan 0.000 0.485 166 P HA 0.158 nan 4.420 nan 0.000 0.231 166 P C -0.222 177.080 177.300 0.003 0.000 1.168 166 P CA 0.359 63.467 63.100 0.013 0.000 0.779 166 P CB 0.121 31.824 31.700 0.004 0.000 0.844 167 D N 0.022 120.419 120.400 -0.004 0.000 2.380 167 D HA 0.114 4.753 4.640 -0.000 0.000 0.230 167 D C 0.653 176.924 176.300 -0.048 0.000 1.154 167 D CA -0.037 53.949 54.000 -0.023 0.000 0.859 167 D CB 0.110 40.897 40.800 -0.022 0.000 1.045 167 D HN -0.029 nan 8.370 nan 0.000 0.495 168 L N 2.929 124.114 121.223 -0.063 0.000 2.607 168 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 168 L C 1.124 177.922 176.870 -0.121 0.000 1.123 168 L CA -0.310 54.459 54.840 -0.118 0.000 0.890 168 L CB -0.105 41.901 42.059 -0.089 0.000 1.103 168 L HN 0.132 nan 8.230 nan 0.000 0.468 169 R N 0.851 121.303 120.500 -0.081 0.000 2.583 169 R HA 0.185 4.525 4.340 -0.000 0.000 0.274 169 R C 1.225 177.479 176.300 -0.075 0.000 0.998 169 R CA 0.987 57.048 56.100 -0.064 0.000 1.081 169 R CB 0.131 30.405 30.300 -0.043 0.000 0.940 169 R HN 0.328 nan 8.270 nan 0.000 0.413 170 G N 1.822 110.587 108.800 -0.059 0.000 2.254 170 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 170 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 170 G C -0.172 174.689 174.900 -0.066 0.000 1.003 170 G CA -0.248 44.819 45.100 -0.055 0.000 0.622 170 G HN 0.421 nan 8.290 nan 0.000 0.507 171 K N 1.103 121.440 120.400 -0.106 0.000 2.270 171 K HA 0.524 4.843 4.320 -0.000 0.000 0.276 171 K C 0.405 177.006 176.600 0.002 0.000 1.023 171 K CA -0.197 56.025 56.287 -0.110 0.000 0.955 171 K CB 1.011 33.362 32.500 -0.248 0.000 0.975 171 K HN 0.281 nan 8.250 nan 0.000 0.471 172 K N 3.165 123.587 120.400 0.036 0.000 2.285 172 K HA 0.092 4.412 4.320 -0.000 0.000 0.286 172 K C -1.256 175.425 176.600 0.134 0.000 1.072 172 K CA -0.392 55.943 56.287 0.080 0.000 0.913 172 K CB 0.281 32.817 32.500 0.061 0.000 1.067 172 K HN 0.531 nan 8.250 nan 0.000 0.479 173 Y N 4.085 124.402 120.300 0.028 0.000 2.331 173 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 173 Y C -1.100 174.830 175.900 0.051 0.000 0.992 173 Y CA -0.700 57.431 58.100 0.051 0.000 1.121 173 Y CB 1.206 39.697 38.460 0.053 0.000 1.184 173 Y HN 0.219 nan 8.280 nan 0.000 0.469 174 V N 8.388 128.133 119.914 -0.282 0.000 2.313 174 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 174 V C -0.810 175.148 176.094 -0.227 0.000 1.017 174 V CA -0.795 61.391 62.300 -0.190 0.000 0.823 174 V CB 1.092 32.747 31.823 -0.281 0.000 1.010 174 V HN 0.610 nan 8.190 nan 0.000 0.443 175 L N 5.620 126.868 121.223 0.043 0.000 2.268 175 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 175 L C 0.215 177.230 176.870 0.241 0.000 1.064 175 L CA 0.806 55.761 54.840 0.193 0.000 0.824 175 L CB 1.134 43.417 42.059 0.372 0.000 1.202 175 L HN 0.683 nan 8.230 nan 0.000 0.433 176 T N 4.527 119.211 114.554 0.217 0.000 2.823 176 T HA 0.316 4.666 4.350 -0.000 0.000 0.279 176 T C -0.814 174.098 174.700 0.354 0.000 0.998 176 T CA -0.467 61.818 62.100 0.308 0.000 0.994 176 T CB 0.306 69.324 68.868 0.249 0.000 0.960 176 T HN 0.594 nan 8.240 nan 0.000 0.448 177 W N 4.007 125.371 121.300 0.107 0.000 2.150 177 W HA 0.507 5.167 4.660 -0.000 0.000 0.341 177 W C 0.152 176.613 176.519 -0.097 0.000 1.276 177 W CA 0.234 57.372 57.345 -0.344 0.000 1.238 177 W CB 0.711 29.603 29.460 -0.946 0.000 1.128 177 W HN 0.671 nan 8.180 nan 0.000 0.581 178 T N 4.153 118.170 114.554 -0.894 0.000 2.841 178 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 178 T C -1.420 172.447 174.700 -1.389 0.000 1.166 178 T CA -0.621 61.102 62.100 -0.628 0.000 1.007 178 T CB 0.440 69.194 68.868 -0.189 0.000 1.253 178 T HN 0.301 nan 8.240 nan 0.000 0.511 179 Y N 2.711 122.548 120.300 -0.772 0.000 2.379 179 Y HA 0.518 5.067 4.550 -0.000 0.000 0.337 179 Y C 0.128 175.822 175.900 -0.342 0.000 1.238 179 Y CA 0.187 57.935 58.100 -0.586 0.000 1.405 179 Y CB 0.450 38.816 38.460 -0.157 0.000 1.310 179 Y HN 0.678 nan 8.280 nan 0.000 0.569 180 H N 6.184 124.406 119.070 -1.413 0.000 3.112 180 H HA 0.195 4.751 4.556 -0.000 0.000 0.347 180 H C -2.449 172.212 175.328 -1.112 0.000 1.188 180 H CA -1.595 53.882 56.048 -0.953 0.000 1.240 180 H CB 2.742 32.166 29.762 -0.562 0.000 1.920 180 H HN 0.424 nan 8.280 nan 0.000 0.535 181 P HA -0.075 nan 4.420 nan 0.000 0.222 181 P C -0.057 177.190 177.300 -0.089 0.000 1.147 181 P CA 0.881 63.811 63.100 -0.284 0.000 0.790 181 P CB 0.699 32.286 31.700 -0.189 0.000 0.780 182 K N 0.130 120.597 120.400 0.112 0.000 2.340 182 K HA 0.434 4.754 4.320 -0.000 0.000 0.244 182 K C -2.684 173.714 176.600 -0.338 0.000 0.973 182 K CA -2.707 53.499 56.287 -0.134 0.000 0.828 182 K CB 1.312 33.712 32.500 -0.167 0.000 1.226 182 K HN -0.063 nan 8.250 nan 0.000 0.437 183 P HA 0.295 nan 4.420 nan 0.000 0.282 183 P C -0.538 176.319 177.300 -0.739 0.000 1.274 183 P CA -0.189 62.513 63.100 -0.663 0.000 0.770 183 P CB 0.714 31.628 31.700 -1.311 0.000 0.867 184 L N 2.288 123.276 121.223 -0.391 0.000 2.299 184 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 184 L C 0.989 177.979 176.870 0.201 0.000 1.012 184 L CA -1.270 53.416 54.840 -0.256 0.000 0.816 184 L CB 0.698 42.549 42.059 -0.346 0.000 1.355 184 L HN 0.295 nan 8.230 nan 0.000 0.457 185 N N 0.246 119.086 118.700 0.233 0.000 2.454 185 N HA -0.035 4.705 4.740 -0.000 0.000 0.254 185 N C 0.697 176.249 175.510 0.069 0.000 1.228 185 N CA 0.402 53.553 53.050 0.168 0.000 0.900 185 N CB 1.077 39.461 38.487 -0.171 0.000 1.089 185 N HN 0.687 nan 8.380 nan 0.000 0.449 186 T N 0.241 114.786 114.554 -0.015 0.000 3.100 186 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 186 T C 1.726 176.269 174.700 -0.262 0.000 1.118 186 T CA 0.387 62.352 62.100 -0.225 0.000 1.058 186 T CB -0.181 68.415 68.868 -0.454 0.000 0.953 186 T HN 0.464 nan 8.240 nan 0.000 0.515 187 A N 1.935 124.658 122.820 -0.161 0.000 1.894 187 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 187 A C 2.512 180.026 177.584 -0.117 0.000 1.237 187 A CA 2.352 54.302 52.037 -0.145 0.000 0.660 187 A CB -1.447 17.498 19.000 -0.091 0.000 0.835 187 A HN 0.429 nan 8.150 nan 0.000 0.461 188 V N -0.558 119.319 119.914 -0.062 0.000 2.407 188 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 188 V C 3.010 179.072 176.094 -0.052 0.000 1.055 188 V CA 2.063 64.356 62.300 -0.012 0.000 1.049 188 V CB -1.226 30.574 31.823 -0.037 0.000 0.662 188 V HN 0.694 nan 8.190 nan 0.000 0.455 189 A N 0.433 123.157 122.820 -0.161 0.000 1.898 189 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 189 A C 2.071 179.501 177.584 -0.258 0.000 1.181 189 A CA 1.742 53.641 52.037 -0.230 0.000 0.620 189 A CB -0.608 17.992 19.000 -0.666 0.000 0.819 189 A HN 0.589 nan 8.150 nan 0.000 0.442 190 N N 0.464 118.924 118.700 -0.401 0.000 2.104 190 N HA -0.111 4.628 4.740 -0.000 0.000 0.190 190 N C 1.930 177.276 175.510 -0.274 0.000 1.024 190 N CA 1.678 54.402 53.050 -0.544 0.000 0.853 190 N CB -0.572 37.192 38.487 -1.205 0.000 1.008 190 N HN 0.407 nan 8.380 nan 0.000 0.424 191 S N 0.543 116.144 115.700 -0.166 0.000 2.383 191 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 191 S C 2.061 176.660 174.600 -0.001 0.000 1.026 191 S CA 0.899 59.086 58.200 -0.023 0.000 0.981 191 S CB -0.186 63.025 63.200 0.019 0.000 0.818 191 S HN 0.497 nan 8.310 nan 0.000 0.472 192 A N 1.338 124.162 122.820 0.006 0.000 1.902 192 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 192 A C 2.095 179.688 177.584 0.015 0.000 1.181 192 A CA 1.077 53.128 52.037 0.024 0.000 0.623 192 A CB -0.740 18.392 19.000 0.221 0.000 0.818 192 A HN 0.477 nan 8.150 nan 0.000 0.443 193 L N -0.535 120.717 121.223 0.048 0.000 2.046 193 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 193 L C 2.639 179.542 176.870 0.054 0.000 1.077 193 L CA 2.134 57.010 54.840 0.060 0.000 0.747 193 L CB -0.558 41.541 42.059 0.066 0.000 0.896 193 L HN 0.423 nan 8.230 nan 0.000 0.432 194 T N -0.024 114.589 114.554 0.100 0.000 2.674 194 T HA -0.211 4.138 4.350 -0.000 0.000 0.265 194 T C 1.743 176.472 174.700 0.048 0.000 1.039 194 T CA 1.682 63.880 62.100 0.163 0.000 1.150 194 T CB -0.162 68.882 68.868 0.293 0.000 0.864 194 T HN 0.203 nan 8.240 nan 0.000 0.427 195 I N 1.266 121.834 120.570 -0.004 0.000 2.353 195 I HA 0.082 4.252 4.170 -0.000 0.000 0.248 195 I C 2.454 178.491 176.117 -0.133 0.000 1.119 195 I CA 0.636 61.907 61.300 -0.049 0.000 1.417 195 I CB -0.604 37.378 38.000 -0.030 0.000 1.078 195 I HN 0.175 nan 8.210 nan 0.000 0.421 196 A N -0.435 122.231 122.820 -0.257 0.000 1.933 196 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 196 A C 2.385 179.817 177.584 -0.252 0.000 1.175 196 A CA 2.465 54.214 52.037 -0.481 0.000 0.628 196 A CB -1.453 16.907 19.000 -1.066 0.000 0.814 196 A HN 0.546 nan 8.150 nan 0.000 0.444 197 T N -2.783 111.692 114.554 -0.131 0.000 2.896 197 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 197 T C 1.920 176.597 174.700 -0.038 0.000 1.050 197 T CA 1.221 63.290 62.100 -0.052 0.000 1.140 197 T CB -0.225 68.649 68.868 0.010 0.000 0.877 197 T HN 0.315 nan 8.240 nan 0.000 0.457 198 R N 0.526 121.004 120.500 -0.037 0.000 2.152 198 R HA 0.198 4.538 4.340 -0.000 0.000 0.232 198 R C 2.060 178.337 176.300 -0.038 0.000 1.117 198 R CA 0.965 57.048 56.100 -0.029 0.000 0.981 198 R CB -0.635 29.649 30.300 -0.026 0.000 0.870 198 R HN 0.311 nan 8.270 nan 0.000 0.451 199 M N -1.045 118.517 119.600 -0.064 0.000 2.556 199 M HA 0.253 4.733 4.480 -0.000 0.000 0.245 199 M C 0.783 177.047 176.300 -0.060 0.000 1.128 199 M CA 0.999 56.260 55.300 -0.066 0.000 1.069 199 M CB -0.057 32.486 32.600 -0.095 0.000 1.469 199 M HN 0.403 nan 8.290 nan 0.000 0.494 200 G N 1.575 110.343 108.800 -0.054 0.000 2.160 200 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 200 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 200 G C 0.153 175.027 174.900 -0.042 0.000 1.022 200 G CA 0.117 45.194 45.100 -0.040 0.000 0.741 200 G HN 0.403 nan 8.290 nan 0.000 0.508 201 M N 0.018 119.584 119.600 -0.057 0.000 2.267 201 M HA 0.339 4.819 4.480 -0.000 0.000 0.303 201 M C -0.218 176.086 176.300 0.007 0.000 1.164 201 M CA -0.466 54.815 55.300 -0.032 0.000 1.060 201 M CB 0.490 33.069 32.600 -0.036 0.000 1.455 201 M HN -0.055 nan 8.290 nan 0.000 0.483 202 D N 1.984 122.408 120.400 0.040 0.000 2.441 202 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 202 D C -0.858 175.507 176.300 0.109 0.000 1.156 202 D CA 0.035 54.070 54.000 0.058 0.000 0.896 202 D CB 0.522 41.350 40.800 0.047 0.000 1.028 202 D HN 0.128 nan 8.370 nan 0.000 0.509 203 V N 2.472 122.453 119.914 0.111 0.000 2.465 203 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 203 V C 0.692 176.875 176.094 0.148 0.000 1.045 203 V CA -0.177 62.230 62.300 0.178 0.000 0.938 203 V CB 1.741 33.653 31.823 0.147 0.000 0.986 203 V HN 0.380 nan 8.190 nan 0.000 0.467 204 T N 6.043 120.696 114.554 0.165 0.000 2.815 204 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 204 T C -0.589 174.198 174.700 0.146 0.000 1.000 204 T CA -0.283 61.888 62.100 0.119 0.000 0.958 204 T CB 1.147 70.064 68.868 0.081 0.000 0.944 204 T HN 0.455 nan 8.240 nan 0.000 0.442 205 L N 5.546 126.856 121.223 0.145 0.000 2.295 205 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 205 L C -0.707 176.275 176.870 0.188 0.000 1.079 205 L CA -0.265 54.692 54.840 0.194 0.000 0.830 205 L CB 0.036 42.206 42.059 0.184 0.000 1.200 205 L HN 0.596 nan 8.230 nan 0.000 0.438 206 L N 6.711 128.079 121.223 0.242 0.000 2.264 206 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 206 L C -0.840 176.264 176.870 0.390 0.000 1.044 206 L CA -0.465 54.541 54.840 0.275 0.000 0.807 206 L CB 0.753 42.970 42.059 0.263 0.000 1.192 206 L HN 0.982 nan 8.230 nan 0.000 0.425 207 C N 2.768 122.271 119.300 0.339 0.000 3.170 207 C HA 0.516 4.976 4.460 -0.000 0.000 0.319 207 C C -1.539 173.372 174.990 -0.130 0.000 1.260 207 C CA -1.364 57.692 59.018 0.062 0.000 1.374 207 C CB 1.571 29.376 27.740 0.108 0.000 1.739 207 C HN 0.609 nan 8.230 nan 0.000 0.479 208 P HA -0.091 nan 4.420 nan 0.000 0.215 208 P C 0.561 177.399 177.300 -0.769 0.000 1.163 208 P CA 3.183 65.472 63.100 -1.351 0.000 0.894 208 P CB -0.052 30.032 31.700 -2.694 0.000 0.791 209 T N -7.734 106.441 114.554 -0.632 0.000 2.816 209 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 209 T C -2.636 171.910 174.700 -0.257 0.000 1.230 209 T CA -1.948 59.815 62.100 -0.561 0.000 1.007 209 T CB 1.576 70.277 68.868 -0.279 0.000 1.289 209 T HN -0.303 nan 8.240 nan 0.000 0.508 210 P HA -0.004 nan 4.420 nan 0.000 0.221 210 P C 0.712 178.065 177.300 0.088 0.000 1.145 210 P CA 0.869 64.021 63.100 0.086 0.000 0.795 210 P CB -0.043 31.695 31.700 0.063 0.000 0.775 211 D N -2.298 118.125 120.400 0.039 0.000 2.264 211 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 211 D C 0.928 177.166 176.300 -0.104 0.000 0.966 211 D CA 1.097 55.092 54.000 -0.009 0.000 0.864 211 D CB -0.442 40.369 40.800 0.018 0.000 0.933 211 D HN 0.317 nan 8.370 nan 0.000 0.499 212 Y N 0.068 120.373 120.300 0.007 0.000 2.468 212 Y HA 0.270 4.819 4.550 -0.000 0.000 0.268 212 Y C 0.904 177.037 175.900 0.389 0.000 1.177 212 Y CA -0.424 57.754 58.100 0.129 0.000 1.265 212 Y CB 0.086 38.338 38.460 -0.348 0.000 1.103 212 Y HN -0.155 nan 8.280 nan 0.000 0.522 213 I N 1.395 122.161 120.570 0.327 0.000 2.692 213 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 213 I C 0.283 176.487 176.117 0.145 0.000 1.159 213 I CA -0.005 61.448 61.300 0.255 0.000 1.423 213 I CB 0.581 38.686 38.000 0.174 0.000 1.380 213 I HN -0.004 nan 8.210 nan 0.000 0.580 214 L N 4.183 125.437 121.223 0.051 0.000 2.476 214 L HA 0.081 4.421 4.340 -0.000 0.000 0.264 214 L C 0.865 177.736 176.870 0.002 0.000 1.224 214 L CA -0.200 54.595 54.840 -0.076 0.000 0.821 214 L CB 0.014 41.989 42.059 -0.140 0.000 1.101 214 L HN 0.608 nan 8.230 nan 0.000 0.488 215 D N 0.805 121.233 120.400 0.047 0.000 2.506 215 D HA -0.088 4.552 4.640 -0.000 0.000 0.234 215 D C 0.901 177.184 176.300 -0.028 0.000 1.143 215 D CA 0.260 54.311 54.000 0.085 0.000 0.871 215 D CB 0.923 41.894 40.800 0.284 0.000 1.190 215 D HN 0.540 nan 8.370 nan 0.000 0.459 216 E N 2.707 122.866 120.200 -0.068 0.000 2.130 216 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 216 E C 2.006 178.458 176.600 -0.247 0.000 0.998 216 E CA 0.796 57.130 56.400 -0.110 0.000 0.806 216 E CB 0.065 29.715 29.700 -0.084 0.000 0.738 216 E HN 0.480 nan 8.360 nan 0.000 0.459 217 R N 0.493 120.721 120.500 -0.453 0.000 2.096 217 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 217 R C 1.878 177.538 176.300 -1.066 0.000 1.139 217 R CA 1.880 57.486 56.100 -0.823 0.000 0.952 217 R CB -0.290 29.292 30.300 -1.197 0.000 0.854 217 R HN 0.294 nan 8.270 nan 0.000 0.436 218 Y N -0.590 119.405 120.300 -0.508 0.000 2.337 218 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 218 Y C 2.414 178.248 175.900 -0.110 0.000 1.123 218 Y CA 0.229 58.099 58.100 -0.384 0.000 1.201 218 Y CB -0.011 38.276 38.460 -0.287 0.000 1.011 218 Y HN 0.014 nan 8.280 nan 0.000 0.545 219 M N -0.042 119.559 119.600 0.000 0.000 2.229 219 M HA -0.174 4.305 4.480 -0.000 0.000 0.264 219 M C 1.105 177.435 176.300 0.049 0.000 1.063 219 M CA 1.311 56.636 55.300 0.042 0.000 1.114 219 M CB -0.762 31.852 32.600 0.024 0.000 1.387 219 M HN 0.290 nan 8.290 nan 0.000 0.420 220 D N -0.941 119.460 120.400 0.003 0.000 2.137 220 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 220 D C 1.967 178.385 176.300 0.197 0.000 0.970 220 D CA 0.807 54.842 54.000 0.059 0.000 0.837 220 D CB -0.189 40.617 40.800 0.010 0.000 0.981 220 D HN 0.339 nan 8.370 nan 0.000 0.475 221 W N 1.981 123.281 121.300 -0.001 0.000 2.335 221 W HA -0.046 4.614 4.660 -0.000 0.000 0.311 221 W C 2.621 179.158 176.519 0.030 0.000 1.213 221 W CA 0.787 58.144 57.345 0.020 0.000 1.274 221 W CB -1.225 28.271 29.460 0.061 0.000 1.148 221 W HN -0.045 nan 8.180 nan 0.000 0.498 222 A N 0.278 123.271 122.820 0.288 0.000 1.877 222 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 222 A C 2.223 179.875 177.584 0.113 0.000 1.186 222 A CA 2.955 55.093 52.037 0.169 0.000 0.620 222 A CB -1.297 17.786 19.000 0.139 0.000 0.822 222 A HN 0.152 nan 8.150 nan 0.000 0.443 223 A N -0.740 122.143 122.820 0.105 0.000 1.908 223 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 223 A C 2.133 179.757 177.584 0.067 0.000 1.181 223 A CA 1.847 53.929 52.037 0.074 0.000 0.627 223 A CB -0.622 18.416 19.000 0.064 0.000 0.818 223 A HN 0.683 nan 8.150 nan 0.000 0.445 224 Q N -0.666 119.185 119.800 0.085 0.000 2.119 224 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 224 Q C 1.799 177.823 176.000 0.041 0.000 0.972 224 Q CA 1.285 57.125 55.803 0.061 0.000 0.847 224 Q CB -0.192 28.589 28.738 0.071 0.000 0.903 224 Q HN 0.634 nan 8.270 nan 0.000 0.433 225 N N 0.104 118.835 118.700 0.051 0.000 2.142 225 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 225 N C 1.862 177.383 175.510 0.019 0.000 1.023 225 N CA 0.862 53.928 53.050 0.026 0.000 0.852 225 N CB -0.357 38.150 38.487 0.033 0.000 0.998 225 N HN 0.022 nan 8.380 nan 0.000 0.424 226 V N 1.710 121.641 119.914 0.029 0.000 2.287 226 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 226 V C 2.381 178.485 176.094 0.016 0.000 1.053 226 V CA 1.896 64.209 62.300 0.021 0.000 1.027 226 V CB -1.013 30.828 31.823 0.030 0.000 0.646 226 V HN 0.312 nan 8.190 nan 0.000 0.447 227 A N -0.690 122.142 122.820 0.020 0.000 2.024 227 A HA -0.252 4.067 4.320 -0.000 0.000 0.220 227 A C 2.119 179.708 177.584 0.009 0.000 1.164 227 A CA 2.049 54.095 52.037 0.015 0.000 0.643 227 A CB -0.377 18.634 19.000 0.018 0.000 0.806 227 A HN 0.699 nan 8.150 nan 0.000 0.451 228 E N -1.155 119.049 120.200 0.007 0.000 2.276 228 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 228 E C 1.806 178.404 176.600 -0.002 0.000 0.983 228 E CA 0.764 57.164 56.400 0.001 0.000 0.861 228 E CB 0.177 29.875 29.700 -0.003 0.000 0.817 228 E HN 0.515 nan 8.360 nan 0.000 0.485 229 S N -0.906 114.793 115.700 -0.003 0.000 2.483 229 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 229 S C 1.385 175.981 174.600 -0.008 0.000 1.030 229 S CA 0.618 58.814 58.200 -0.008 0.000 0.925 229 S CB 0.952 64.144 63.200 -0.014 0.000 0.795 229 S HN 0.456 nan 8.310 nan 0.000 0.511 230 G N 1.007 109.806 108.800 -0.003 0.000 2.163 230 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.213 230 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.213 230 G C 0.396 175.295 174.900 -0.001 0.000 0.991 230 G CA -0.081 45.018 45.100 -0.002 0.000 0.653 230 G HN 0.756 nan 8.290 nan 0.000 0.518 231 G N -0.165 108.635 108.800 -0.002 0.000 2.582 231 G HA2 0.812 4.772 3.960 -0.000 0.000 0.232 231 G HA3 0.812 4.772 3.960 -0.000 0.000 0.232 231 G C 0.373 175.281 174.900 0.014 0.000 1.458 231 G CA 0.894 45.995 45.100 0.001 0.000 1.062 231 G HN 1.872 nan 8.290 nan 0.000 0.566 232 S N -2.103 113.611 115.700 0.023 0.000 2.565 232 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 232 S C -1.588 173.039 174.600 0.045 0.000 1.153 232 S CA -0.711 57.508 58.200 0.032 0.000 0.835 232 S CB 1.891 65.110 63.200 0.032 0.000 1.122 232 S HN 1.153 nan 8.310 nan 0.000 0.462 233 L N 1.439 122.692 121.223 0.049 0.000 2.431 233 L HA 0.812 5.152 4.340 -0.000 0.000 0.266 233 L C -1.273 175.630 176.870 0.056 0.000 0.978 233 L CA -0.086 54.790 54.840 0.060 0.000 0.822 233 L CB 1.914 44.010 42.059 0.062 0.000 1.310 233 L HN 1.080 nan 8.230 nan 0.000 0.409 234 Q N 3.226 123.063 119.800 0.062 0.000 2.426 234 Q HA 0.705 5.044 4.340 -0.000 0.000 0.278 234 Q C -2.064 173.963 176.000 0.044 0.000 1.007 234 Q CA -1.030 54.802 55.803 0.047 0.000 0.850 234 Q CB 2.132 30.895 28.738 0.042 0.000 1.427 234 Q HN 0.404 nan 8.270 nan 0.000 0.391 235 V N 1.607 121.530 119.914 0.015 0.000 2.472 235 V HA 0.741 4.861 4.120 -0.000 0.000 0.290 235 V C -0.521 175.503 176.094 -0.117 0.000 1.037 235 V CA -0.328 61.954 62.300 -0.030 0.000 0.908 235 V CB 1.489 33.291 31.823 -0.035 0.000 0.985 235 V HN 0.817 nan 8.190 nan 0.000 0.454 236 S N 2.019 117.621 115.700 -0.164 0.000 2.546 236 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 236 S C -0.365 174.109 174.600 -0.211 0.000 1.121 236 S CA -0.622 57.478 58.200 -0.167 0.000 0.887 236 S CB 1.297 64.501 63.200 0.007 0.000 1.094 236 S HN 0.804 nan 8.310 nan 0.000 0.474 237 H N 1.973 121.135 119.070 0.153 0.000 2.674 237 H HA 0.315 4.871 4.556 -0.000 0.000 0.274 237 H C -0.851 174.603 175.328 0.211 0.000 1.121 237 H CA -0.164 55.996 56.048 0.187 0.000 1.132 237 H CB 0.281 30.121 29.762 0.131 0.000 1.606 237 H HN 0.599 nan 8.280 nan 0.000 0.558 238 D N 0.564 121.097 120.400 0.223 0.000 2.414 238 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 238 D C 1.170 177.544 176.300 0.123 0.000 1.070 238 D CA -0.382 53.714 54.000 0.160 0.000 0.839 238 D CB 0.809 41.682 40.800 0.122 0.000 1.079 238 D HN -0.060 nan 8.370 nan 0.000 0.521 239 I N 2.357 122.960 120.570 0.056 0.000 2.069 239 I HA -0.267 3.902 4.170 -0.000 0.000 0.237 239 I C 1.403 177.591 176.117 0.118 0.000 1.053 239 I CA 1.178 62.499 61.300 0.034 0.000 1.311 239 I CB -0.117 37.770 38.000 -0.189 0.000 1.030 239 I HN 0.464 nan 8.210 nan 0.000 0.398 240 D N 0.622 121.042 120.400 0.034 0.000 2.116 240 D HA -0.192 4.447 4.640 -0.000 0.000 0.193 240 D C 2.355 178.711 176.300 0.095 0.000 0.998 240 D CA 1.980 56.003 54.000 0.039 0.000 0.836 240 D CB -0.196 40.608 40.800 0.006 0.000 0.951 240 D HN 0.399 nan 8.370 nan 0.000 0.449 241 S N -0.105 115.649 115.700 0.091 0.000 2.406 241 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 241 S C 2.098 176.762 174.600 0.107 0.000 1.020 241 S CA 0.855 59.108 58.200 0.088 0.000 0.965 241 S CB -0.305 62.938 63.200 0.072 0.000 0.798 241 S HN 0.263 nan 8.310 nan 0.000 0.488 242 A N 1.005 123.906 122.820 0.134 0.000 1.855 242 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 242 A C 2.029 179.672 177.584 0.099 0.000 1.191 242 A CA 1.306 53.409 52.037 0.110 0.000 0.613 242 A CB -1.252 17.818 19.000 0.116 0.000 0.829 242 A HN 0.546 nan 8.150 nan 0.000 0.442 243 Y N 0.291 120.612 120.300 0.036 0.000 2.274 243 Y HA 0.134 4.684 4.550 -0.000 0.000 0.290 243 Y C 1.830 177.752 175.900 0.038 0.000 1.145 243 Y CA 0.104 58.225 58.100 0.035 0.000 1.203 243 Y CB -0.614 37.855 38.460 0.015 0.000 0.984 243 Y HN 0.298 nan 8.280 nan 0.000 0.533 244 A N 0.676 123.607 122.820 0.185 0.000 2.558 244 A HA 0.275 4.595 4.320 -0.000 0.000 0.262 244 A C 1.693 179.333 177.584 0.094 0.000 1.049 244 A CA 0.945 53.052 52.037 0.117 0.000 0.804 244 A CB -1.263 17.790 19.000 0.087 0.000 0.957 244 A HN 0.972 nan 8.150 nan 0.000 0.520 245 G N 1.305 110.160 108.800 0.092 0.000 2.166 245 G HA2 0.090 4.050 3.960 -0.000 0.000 0.260 245 G HA3 0.090 4.050 3.960 -0.000 0.000 0.260 245 G C 0.653 175.602 174.900 0.082 0.000 0.986 245 G CA 0.676 45.824 45.100 0.079 0.000 0.683 245 G HN 2.301 nan 8.290 nan 0.000 0.527 246 A N -0.394 122.478 122.820 0.086 0.000 2.483 246 A HA 0.506 4.826 4.320 -0.000 0.000 0.238 246 A C 1.185 178.832 177.584 0.104 0.000 1.070 246 A CA 0.923 53.001 52.037 0.068 0.000 0.770 246 A CB 0.339 19.346 19.000 0.012 0.000 1.008 246 A HN 0.238 nan 8.150 nan 0.000 0.497 247 D N -0.082 120.388 120.400 0.118 0.000 2.379 247 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 247 D C -0.189 176.272 176.300 0.268 0.000 1.006 247 D CA 1.075 55.201 54.000 0.210 0.000 0.893 247 D CB 0.583 41.473 40.800 0.151 0.000 1.019 247 D HN 0.239 nan 8.370 nan 0.000 0.503 248 V N 1.234 121.239 119.914 0.152 0.000 2.808 248 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 248 V C -0.494 175.531 176.094 -0.115 0.000 1.099 248 V CA -0.821 61.528 62.300 0.081 0.000 0.920 248 V CB 3.017 34.937 31.823 0.161 0.000 1.014 248 V HN -0.279 nan 8.190 nan 0.000 0.425 249 V N 4.458 124.349 119.914 -0.039 0.000 2.483 249 V HA 0.460 4.580 4.120 -0.000 0.000 0.297 249 V C -1.316 174.826 176.094 0.080 0.000 1.027 249 V CA -0.628 61.645 62.300 -0.045 0.000 0.855 249 V CB 1.718 33.603 31.823 0.103 0.000 0.995 249 V HN 0.831 nan 8.190 nan 0.000 0.424 250 Y N 3.859 124.028 120.300 -0.217 0.000 2.326 250 Y HA 0.750 5.299 4.550 -0.000 0.000 0.331 250 Y C 0.189 176.076 175.900 -0.021 0.000 0.962 250 Y CA -0.597 57.400 58.100 -0.172 0.000 1.167 250 Y CB 1.453 39.796 38.460 -0.195 0.000 1.148 250 Y HN 0.738 nan 8.280 nan 0.000 0.463 251 A N 5.225 127.959 122.820 -0.143 0.000 2.325 251 A HA 0.852 5.172 4.320 -0.000 0.000 0.333 251 A C -1.317 176.114 177.584 -0.255 0.000 1.155 251 A CA -0.663 51.374 52.037 -0.000 0.000 0.814 251 A CB 1.535 20.727 19.000 0.320 0.000 1.206 251 A HN 0.602 nan 8.150 nan 0.000 0.482 252 K N 0.203 120.539 120.400 -0.106 0.000 2.569 252 K HA 0.466 4.786 4.320 -0.000 0.000 0.259 252 K C -1.119 175.404 176.600 -0.129 0.000 0.932 252 K CA -0.027 56.175 56.287 -0.143 0.000 0.833 252 K CB 1.815 34.237 32.500 -0.130 0.000 1.340 252 K HN 0.743 nan 8.250 nan 0.000 0.429 253 S N 3.187 118.723 115.700 -0.274 0.000 2.525 253 S HA 0.888 5.357 4.470 -0.000 0.000 0.290 253 S C -1.503 173.025 174.600 -0.119 0.000 1.152 253 S CA -0.428 57.374 58.200 -0.664 0.000 1.072 253 S CB 0.206 62.997 63.200 -0.682 0.000 1.027 253 S HN 0.531 nan 8.310 nan 0.000 0.500 254 W N 1.758 123.063 121.300 0.009 0.000 3.137 254 W HA 0.725 5.384 4.660 -0.000 0.000 0.324 254 W C -0.339 176.409 176.519 0.382 0.000 1.253 254 W CA -1.178 56.259 57.345 0.153 0.000 1.183 254 W CB 0.149 29.710 29.460 0.167 0.000 1.424 254 W HN 0.813 nan 8.180 nan 0.000 0.566 255 G N 1.052 110.115 108.800 0.438 0.000 2.415 255 G HA2 0.519 4.478 3.960 -0.000 0.000 0.269 255 G HA3 0.519 4.478 3.960 -0.000 0.000 0.269 255 G C -0.364 174.873 174.900 0.561 0.000 1.209 255 G CA -0.425 44.889 45.100 0.356 0.000 0.835 255 G HN 1.084 nan 8.290 nan 0.000 0.534 256 A N 2.232 125.164 122.820 0.186 0.000 2.522 256 A HA 0.247 4.567 4.320 -0.000 0.000 0.256 256 A C 1.585 179.349 177.584 0.300 0.000 1.086 256 A CA -0.350 51.593 52.037 -0.157 0.000 0.763 256 A CB 0.073 18.678 19.000 -0.658 0.000 1.024 256 A HN 0.748 nan 8.150 nan 0.000 0.502 257 L N 3.951 125.261 121.223 0.145 0.000 2.043 257 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 257 L C -0.169 176.717 176.870 0.027 0.000 1.075 257 L CA 1.575 56.402 54.840 -0.022 0.000 0.752 257 L CB -1.282 40.517 42.059 -0.432 0.000 0.891 257 L HN 0.599 nan 8.230 nan 0.000 0.432 258 P HA -0.172 nan 4.420 nan 0.000 0.228 258 P C 0.981 178.051 177.300 -0.382 0.000 1.151 258 P CA 1.355 64.335 63.100 -0.200 0.000 0.770 258 P CB -0.042 31.491 31.700 -0.277 0.000 0.786 259 F N -1.915 117.899 119.950 -0.226 0.000 2.660 259 F HA 0.266 4.792 4.527 -0.000 0.000 0.302 259 F C 0.987 176.138 175.800 -1.083 0.000 1.103 259 F CA -0.697 57.001 58.000 -0.504 0.000 1.340 259 F CB -0.597 38.151 39.000 -0.421 0.000 1.048 259 F HN -0.288 nan 8.300 nan 0.000 0.551 260 F N 0.986 120.494 119.950 -0.736 0.000 2.578 260 F HA 0.359 4.886 4.527 -0.000 0.000 0.376 260 F C 1.499 177.028 175.800 -0.452 0.000 1.085 260 F CA 0.734 58.377 58.000 -0.595 0.000 1.260 260 F CB 0.315 39.319 39.000 0.006 0.000 1.095 260 F HN 0.251 nan 8.300 nan 0.000 0.573 261 G N 2.942 111.529 108.800 -0.355 0.000 2.205 261 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 261 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 261 G C 0.170 174.948 174.900 -0.203 0.000 0.980 261 G CA 0.377 45.405 45.100 -0.119 0.000 0.632 261 G HN 0.848 nan 8.290 nan 0.000 0.533 262 N N -0.789 117.645 118.700 -0.444 0.000 2.697 262 N HA 0.410 5.150 4.740 -0.000 0.000 0.253 262 N C 0.458 175.863 175.510 -0.174 0.000 1.604 262 N CA -0.594 52.330 53.050 -0.210 0.000 0.772 262 N CB -0.086 38.321 38.487 -0.133 0.000 1.267 262 N HN 0.298 nan 8.380 nan 0.000 0.510 263 W N 0.442 121.811 121.300 0.115 0.000 2.770 263 W HA 0.212 4.872 4.660 -0.000 0.000 0.256 263 W C 1.627 178.173 176.519 0.045 0.000 1.291 263 W CA -0.126 57.259 57.345 0.067 0.000 1.396 263 W CB 0.397 29.848 29.460 -0.015 0.000 1.114 263 W HN 0.398 nan 8.180 nan 0.000 0.637 264 E N 0.921 121.264 120.200 0.238 0.000 2.070 264 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 264 E C -0.325 176.354 176.600 0.133 0.000 1.004 264 E CA 1.581 58.076 56.400 0.158 0.000 0.805 264 E CB -1.466 28.304 29.700 0.117 0.000 0.744 264 E HN 0.221 nan 8.360 nan 0.000 0.451 265 P HA -0.141 nan 4.420 nan 0.000 0.225 265 P C 0.984 178.267 177.300 -0.028 0.000 1.156 265 P CA 1.339 64.524 63.100 0.142 0.000 0.787 265 P CB 0.117 31.983 31.700 0.276 0.000 0.802 266 E N 0.580 120.656 120.200 -0.208 0.000 2.435 266 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 266 E C 1.953 178.479 176.600 -0.123 0.000 1.029 266 E CA 0.689 56.738 56.400 -0.585 0.000 0.865 266 E CB -0.416 28.788 29.700 -0.826 0.000 0.833 266 E HN -0.046 nan 8.360 nan 0.000 0.510 267 K N 1.866 122.275 120.400 0.015 0.000 2.002 267 K HA -0.045 4.274 4.320 -0.000 0.000 0.209 267 K C -0.629 176.018 176.600 0.078 0.000 1.048 267 K CA 1.569 57.898 56.287 0.071 0.000 0.930 267 K CB -1.215 31.332 32.500 0.079 0.000 0.714 267 K HN 0.234 nan 8.250 nan 0.000 0.438 268 P HA -0.129 nan 4.420 nan 0.000 0.222 268 P C 1.326 178.657 177.300 0.052 0.000 1.147 268 P CA 1.283 64.412 63.100 0.047 0.000 0.790 268 P CB 0.019 31.741 31.700 0.036 0.000 0.780 269 I N 1.035 121.633 120.570 0.047 0.000 2.162 269 I HA -0.207 3.963 4.170 -0.000 0.000 0.238 269 I C 3.044 179.285 176.117 0.205 0.000 1.076 269 I CA 1.446 62.806 61.300 0.100 0.000 1.353 269 I CB -0.664 37.340 38.000 0.006 0.000 1.063 269 I HN -0.061 nan 8.210 nan 0.000 0.408 270 R N 1.012 121.628 120.500 0.193 0.000 2.105 270 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 270 R C 1.439 178.002 176.300 0.437 0.000 1.135 270 R CA 2.052 58.337 56.100 0.309 0.000 0.967 270 R CB -0.807 29.733 30.300 0.399 0.000 0.861 270 R HN 0.244 nan 8.270 nan 0.000 0.442 271 D N 1.348 121.930 120.400 0.302 0.000 2.263 271 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 271 D C 1.668 177.939 176.300 -0.048 0.000 0.971 271 D CA 1.554 55.632 54.000 0.131 0.000 0.867 271 D CB -0.079 40.781 40.800 0.100 0.000 0.929 271 D HN 0.691 nan 8.370 nan 0.000 0.492 272 Q N -0.971 118.798 119.800 -0.051 0.000 2.320 272 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 272 Q C 0.044 175.824 176.000 -0.367 0.000 0.910 272 Q CA 0.375 56.041 55.803 -0.229 0.000 0.946 272 Q CB 0.025 28.571 28.738 -0.319 0.000 1.062 272 Q HN 0.331 nan 8.270 nan 0.000 0.503 273 Y N 1.432 121.740 120.300 0.013 0.000 2.715 273 Y HA 0.187 4.737 4.550 -0.000 0.000 0.255 273 Y C 0.988 176.864 175.900 -0.041 0.000 1.139 273 Y CA -0.632 57.426 58.100 -0.069 0.000 1.151 273 Y CB 0.772 39.028 38.460 -0.341 0.000 1.201 273 Y HN 0.235 nan 8.280 nan 0.000 0.556 274 Q N -0.247 119.505 119.800 -0.080 0.000 2.515 274 Q HA -0.126 4.214 4.340 -0.000 0.000 0.212 274 Q C 0.959 176.955 176.000 -0.007 0.000 0.970 274 Q CA 1.067 56.704 55.803 -0.277 0.000 0.941 274 Q CB -0.523 27.700 28.738 -0.858 0.000 0.998 274 Q HN 0.673 nan 8.270 nan 0.000 0.518 275 H N -1.707 117.438 119.070 0.126 0.000 2.547 275 H HA 0.075 4.630 4.556 -0.000 0.000 0.266 275 H C 0.497 175.903 175.328 0.130 0.000 0.988 275 H CA -0.172 55.923 56.048 0.077 0.000 1.147 275 H CB -0.337 29.438 29.762 0.021 0.000 1.365 275 H HN 0.175 nan 8.280 nan 0.000 0.589 276 F N 1.648 121.497 119.950 -0.168 0.000 2.811 276 F HA 0.175 4.702 4.527 -0.000 0.000 0.301 276 F C 1.338 177.152 175.800 0.024 0.000 1.151 276 F CA -0.483 57.512 58.000 -0.008 0.000 1.412 276 F CB -0.027 39.069 39.000 0.160 0.000 1.113 276 F HN 0.119 nan 8.300 nan 0.000 0.579 277 I N 1.204 121.846 120.570 0.120 0.000 2.845 277 I HA -0.083 4.087 4.170 -0.000 0.000 0.296 277 I C -0.126 175.978 176.117 -0.022 0.000 1.216 277 I CA -0.025 61.298 61.300 0.040 0.000 1.438 277 I CB 0.517 38.522 38.000 0.008 0.000 1.342 277 I HN -0.354 nan 8.210 nan 0.000 0.577 278 V N 8.152 128.035 119.914 -0.051 0.000 2.415 278 V HA 0.109 4.229 4.120 -0.000 0.000 0.267 278 V C -0.074 175.886 176.094 -0.224 0.000 1.042 278 V CA -0.174 62.045 62.300 -0.135 0.000 1.000 278 V CB 0.364 32.025 31.823 -0.270 0.000 1.015 278 V HN 0.851 nan 8.190 nan 0.000 0.478 279 D N 2.476 122.755 120.400 -0.202 0.000 2.654 279 D HA 0.329 4.968 4.640 -0.000 0.000 0.255 279 D C 0.733 176.931 176.300 -0.169 0.000 1.101 279 D CA -0.873 53.021 54.000 -0.177 0.000 1.116 279 D CB 0.909 41.628 40.800 -0.136 0.000 1.348 279 D HN 0.287 nan 8.370 nan 0.000 0.609 280 E N -0.685 119.439 120.200 -0.128 0.000 2.110 280 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 280 E C 1.864 178.403 176.600 -0.102 0.000 0.988 280 E CA 0.688 57.029 56.400 -0.098 0.000 0.804 280 E CB 0.022 29.680 29.700 -0.071 0.000 0.745 280 E HN 0.393 nan 8.360 nan 0.000 0.458 281 R N 1.661 122.089 120.500 -0.120 0.000 2.080 281 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 281 R C 2.065 178.258 176.300 -0.178 0.000 1.137 281 R CA 1.833 57.857 56.100 -0.126 0.000 0.943 281 R CB 0.012 30.235 30.300 -0.129 0.000 0.846 281 R HN 0.021 nan 8.270 nan 0.000 0.431 282 K N -0.356 119.865 120.400 -0.297 0.000 2.057 282 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 282 K C 2.095 178.523 176.600 -0.286 0.000 1.049 282 K CA 1.374 57.325 56.287 -0.560 0.000 0.931 282 K CB -0.079 31.776 32.500 -1.074 0.000 0.714 282 K HN 0.206 nan 8.250 nan 0.000 0.440 283 M N 0.286 119.822 119.600 -0.106 0.000 2.460 283 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 283 M C 2.106 178.438 176.300 0.054 0.000 1.071 283 M CA 0.872 56.212 55.300 0.067 0.000 1.096 283 M CB -0.785 31.830 32.600 0.025 0.000 1.408 283 M HN 0.138 nan 8.290 nan 0.000 0.463 284 A N -0.224 122.594 122.820 -0.004 0.000 2.067 284 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 284 A C 2.124 179.725 177.584 0.028 0.000 1.156 284 A CA 0.626 52.667 52.037 0.007 0.000 0.683 284 A CB -0.561 18.427 19.000 -0.020 0.000 0.808 284 A HN 0.473 nan 8.150 nan 0.000 0.455 285 L N 0.535 121.778 121.223 0.032 0.000 2.478 285 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 285 L C 1.535 178.473 176.870 0.114 0.000 1.140 285 L CA 0.664 55.541 54.840 0.062 0.000 0.842 285 L CB -0.744 41.347 42.059 0.053 0.000 0.953 285 L HN 0.516 nan 8.230 nan 0.000 0.452 286 T N -3.298 111.342 114.554 0.143 0.000 2.849 286 T HA 0.053 4.403 4.350 -0.000 0.000 0.284 286 T C 0.465 175.232 174.700 0.111 0.000 1.004 286 T CA -0.656 61.532 62.100 0.147 0.000 1.021 286 T CB 1.039 70.012 68.868 0.175 0.000 1.013 286 T HN -0.023 nan 8.240 nan 0.000 0.527 287 N N 1.402 120.169 118.700 0.112 0.000 3.254 287 N HA 0.026 4.765 4.740 -0.000 0.000 0.308 287 N C 0.302 175.886 175.510 0.123 0.000 1.281 287 N CA -0.006 53.107 53.050 0.105 0.000 1.212 287 N CB -1.581 36.967 38.487 0.102 0.000 1.478 287 N HN 0.779 nan 8.380 nan 0.000 0.548 288 N N -0.373 118.393 118.700 0.110 0.000 2.727 288 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 288 N C -0.069 175.525 175.510 0.141 0.000 1.048 288 N CA 0.971 54.088 53.050 0.112 0.000 0.714 288 N CB -1.225 37.326 38.487 0.107 0.000 0.959 288 N HN 0.554 nan 8.380 nan 0.000 0.544 289 G N -0.672 108.214 108.800 0.145 0.000 2.569 289 G HA2 0.452 4.411 3.960 -0.000 0.000 0.249 289 G HA3 0.452 4.411 3.960 -0.000 0.000 0.249 289 G C 0.453 175.415 174.900 0.104 0.000 1.216 289 G CA -0.135 45.059 45.100 0.157 0.000 0.845 289 G HN 0.780 nan 8.290 nan 0.000 0.568 290 V N -1.079 118.857 119.914 0.036 0.000 2.863 290 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 290 V C -0.435 175.723 176.094 0.107 0.000 1.061 290 V CA -1.188 61.078 62.300 -0.058 0.000 1.024 290 V CB 1.428 33.005 31.823 -0.410 0.000 1.049 290 V HN 0.568 nan 8.190 nan 0.000 0.471 291 F N 1.859 121.802 119.950 -0.011 0.000 2.532 291 F HA 0.836 5.363 4.527 -0.000 0.000 0.321 291 F C -0.077 175.787 175.800 0.105 0.000 1.089 291 F CA -0.170 57.866 58.000 0.059 0.000 0.926 291 F CB 1.986 41.024 39.000 0.063 0.000 1.168 291 F HN 0.864 nan 8.300 nan 0.000 0.459 292 S N 3.445 118.593 115.700 -0.921 0.000 2.596 292 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 292 S C -2.214 171.956 174.600 -0.718 0.000 1.155 292 S CA -0.451 57.407 58.200 -0.569 0.000 0.827 292 S CB 1.250 64.501 63.200 0.086 0.000 1.130 292 S HN 0.947 nan 8.310 nan 0.000 0.467 293 H N 0.580 119.376 119.070 -0.456 0.000 3.046 293 H HA 0.274 4.830 4.556 -0.000 0.000 0.363 293 H C 1.038 176.258 175.328 -0.179 0.000 1.203 293 H CA 0.045 55.807 56.048 -0.476 0.000 1.169 293 H CB 1.445 31.025 29.762 -0.303 0.000 1.851 293 H HN 0.887 nan 8.280 nan 0.000 0.546 294 C N 3.170 122.248 119.300 -0.370 0.000 2.432 294 C HA 0.297 4.757 4.460 -0.000 0.000 0.280 294 C C 1.028 176.087 174.990 0.114 0.000 1.353 294 C CA -0.007 58.972 59.018 -0.065 0.000 1.766 294 C CB -1.441 26.215 27.740 -0.140 0.000 1.924 294 C HN 0.676 nan 8.230 nan 0.000 0.509 295 L N -1.289 120.162 121.223 0.380 0.000 0.585 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.356 295 L C -2.253 174.740 176.870 0.204 0.000 1.004 295 L CA -0.028 54.989 54.840 0.296 0.000 1.223 295 L CB -1.257 40.894 42.059 0.152 0.000 0.012 295 L HN 0.147 nan 8.230 nan 0.000 0.091 296 P HA 0.269 nan 4.420 nan 0.000 0.271 296 P C -0.947 176.393 177.300 0.068 0.000 1.216 296 P CA -0.184 62.978 63.100 0.103 0.000 0.776 296 P CB 1.333 33.083 31.700 0.082 0.000 0.881 297 L N 3.539 124.714 121.223 -0.080 0.000 2.341 297 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 297 L C 0.050 176.825 176.870 -0.160 0.000 1.005 297 L CA -0.990 53.681 54.840 -0.282 0.000 0.818 297 L CB 1.561 43.282 42.059 -0.562 0.000 1.259 297 L HN 0.258 nan 8.230 nan 0.000 0.418 298 R N 4.673 125.082 120.500 -0.152 0.000 2.210 298 R HA 0.326 4.666 4.340 -0.000 0.000 0.338 298 R C -0.432 175.796 176.300 -0.119 0.000 1.062 298 R CA -0.437 55.585 56.100 -0.130 0.000 0.902 298 R CB 0.625 30.815 30.300 -0.182 0.000 1.050 298 R HN 0.579 nan 8.270 nan 0.000 0.461 299 R N 2.499 122.944 120.500 -0.092 0.000 2.570 299 R HA -0.025 4.315 4.340 -0.000 0.000 0.277 299 R C 0.247 176.507 176.300 -0.067 0.000 1.039 299 R CA 0.044 56.099 56.100 -0.075 0.000 1.065 299 R CB 0.309 30.575 30.300 -0.056 0.000 0.964 299 R HN 0.700 nan 8.270 nan 0.000 0.428 300 N N 0.356 119.018 118.700 -0.064 0.000 2.782 300 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 300 N C -0.118 175.371 175.510 -0.036 0.000 1.101 300 N CA 1.030 54.049 53.050 -0.052 0.000 0.764 300 N CB -0.947 37.512 38.487 -0.046 0.000 1.122 300 N HN 0.364 nan 8.380 nan 0.000 0.561 301 V N -1.641 118.250 119.914 -0.037 0.000 3.415 301 V HA 0.301 4.420 4.120 -0.000 0.000 0.204 301 V C 1.823 177.922 176.094 0.008 0.000 1.365 301 V CA 1.024 63.331 62.300 0.013 0.000 1.310 301 V CB -0.188 31.608 31.823 -0.044 0.000 1.231 301 V HN 0.280 nan 8.190 nan 0.000 0.538 302 A N -0.026 122.758 122.820 -0.061 0.000 1.911 302 A HA 0.728 5.048 4.320 -0.000 0.000 0.212 302 A C 1.011 178.570 177.584 -0.041 0.000 1.189 302 A CA 1.255 53.255 52.037 -0.061 0.000 0.639 302 A CB -0.055 18.890 19.000 -0.092 0.000 0.839 302 A HN 0.936 nan 8.150 nan 0.000 0.449 303 A N -1.130 121.643 122.820 -0.078 0.000 2.574 303 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 303 A C 0.007 177.517 177.584 -0.125 0.000 1.062 303 A CA 0.084 52.036 52.037 -0.142 0.000 0.686 303 A CB 0.138 19.014 19.000 -0.207 0.000 1.285 303 A HN 0.686 nan 8.150 nan 0.000 0.403 304 T N -0.892 113.576 114.554 -0.144 0.000 2.828 304 T HA 0.306 4.655 4.350 -0.000 0.000 0.290 304 T C 0.326 174.972 174.700 -0.089 0.000 1.019 304 T CA 0.275 62.313 62.100 -0.103 0.000 1.031 304 T CB 0.516 69.324 68.868 -0.100 0.000 1.001 304 T HN 0.456 nan 8.240 nan 0.000 0.531 305 D N 0.968 121.330 120.400 -0.063 0.000 2.123 305 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 305 D C 2.379 178.654 176.300 -0.042 0.000 0.992 305 D CA 1.717 55.690 54.000 -0.045 0.000 0.833 305 D CB -0.802 39.977 40.800 -0.036 0.000 0.954 305 D HN 0.751 nan 8.370 nan 0.000 0.455 306 A N 0.708 123.497 122.820 -0.052 0.000 1.883 306 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 306 A C 2.577 180.131 177.584 -0.051 0.000 1.186 306 A CA 1.517 53.526 52.037 -0.046 0.000 0.624 306 A CB -0.814 18.155 19.000 -0.052 0.000 0.822 306 A HN 0.163 nan 8.150 nan 0.000 0.444 307 V N -0.196 119.660 119.914 -0.097 0.000 2.358 307 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 307 V C 2.662 178.734 176.094 -0.036 0.000 1.047 307 V CA 1.916 64.134 62.300 -0.136 0.000 1.035 307 V CB -0.656 30.957 31.823 -0.350 0.000 0.658 307 V HN 0.491 nan 8.190 nan 0.000 0.452 308 M N -0.266 119.327 119.600 -0.012 0.000 2.159 308 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 308 M C 1.616 177.956 176.300 0.068 0.000 1.063 308 M CA 1.531 56.880 55.300 0.082 0.000 1.110 308 M CB -1.109 31.519 32.600 0.047 0.000 1.374 308 M HN 0.351 nan 8.290 nan 0.000 0.411 309 D N 0.455 120.872 120.400 0.028 0.000 2.340 309 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 309 D C 0.614 176.930 176.300 0.027 0.000 1.039 309 D CA 0.099 54.114 54.000 0.025 0.000 0.866 309 D CB 0.142 40.947 40.800 0.008 0.000 0.913 309 D HN 0.310 nan 8.370 nan 0.000 0.523 310 S N 1.329 117.049 115.700 0.033 0.000 2.576 310 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 310 S C -1.318 173.309 174.600 0.046 0.000 1.339 310 S CA -0.949 57.270 58.200 0.033 0.000 1.039 310 S CB 1.960 65.178 63.200 0.030 0.000 0.902 310 S HN -0.108 nan 8.310 nan 0.000 0.516 311 P HA -0.033 nan 4.420 nan 0.000 0.230 311 P C 0.135 177.461 177.300 0.042 0.000 1.158 311 P CA 0.860 63.984 63.100 0.040 0.000 0.769 311 P CB -0.286 31.436 31.700 0.036 0.000 0.807 312 N N -1.032 117.696 118.700 0.047 0.000 2.412 312 N HA -0.001 4.739 4.740 -0.000 0.000 0.184 312 N C 0.470 176.003 175.510 0.039 0.000 1.101 312 N CA 0.116 53.184 53.050 0.030 0.000 0.881 312 N CB -0.543 37.977 38.487 0.055 0.000 0.969 312 N HN 0.166 nan 8.380 nan 0.000 0.459 313 C N 1.690 121.045 119.300 0.093 0.000 2.394 313 C HA 0.359 4.819 4.460 -0.000 0.000 0.362 313 C C 1.400 176.419 174.990 0.047 0.000 1.268 313 C CA -0.896 58.210 59.018 0.146 0.000 1.828 313 C CB -1.413 26.462 27.740 0.224 0.000 2.442 313 C HN 0.542 nan 8.230 nan 0.000 0.549 314 I N 4.080 124.646 120.570 -0.007 0.000 3.927 314 I HA 0.343 4.512 4.170 -0.000 0.000 0.332 314 I C 1.568 177.689 176.117 0.007 0.000 1.485 314 I CA 0.175 61.462 61.300 -0.020 0.000 1.131 314 I CB -0.334 37.617 38.000 -0.082 0.000 1.092 314 I HN 0.580 nan 8.210 nan 0.000 0.410 315 A N 2.129 124.956 122.820 0.013 0.000 1.948 315 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 315 A C 2.158 179.769 177.584 0.045 0.000 1.177 315 A CA 1.679 53.734 52.037 0.030 0.000 0.636 315 A CB -0.444 18.572 19.000 0.027 0.000 0.815 315 A HN 0.495 nan 8.150 nan 0.000 0.449 316 I N 0.411 121.005 120.570 0.040 0.000 2.353 316 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 316 I C 1.671 177.810 176.117 0.036 0.000 1.119 316 I CA 1.243 62.565 61.300 0.037 0.000 1.417 316 I CB -1.491 36.529 38.000 0.034 0.000 1.078 316 I HN 0.331 nan 8.210 nan 0.000 0.421 317 D N 0.663 121.085 120.400 0.037 0.000 2.117 317 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 317 D C 2.015 178.343 176.300 0.047 0.000 0.982 317 D CA 1.124 55.150 54.000 0.042 0.000 0.828 317 D CB 0.001 40.821 40.800 0.033 0.000 0.967 317 D HN 0.487 nan 8.370 nan 0.000 0.464 318 E N 1.043 121.271 120.200 0.047 0.000 2.077 318 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 318 E C 2.038 178.663 176.600 0.041 0.000 0.989 318 E CA 1.081 57.517 56.400 0.059 0.000 0.800 318 E CB 0.034 29.798 29.700 0.107 0.000 0.746 318 E HN 0.134 nan 8.360 nan 0.000 0.452 319 A N 1.261 124.103 122.820 0.038 0.000 1.902 319 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 319 A C 2.119 179.693 177.584 -0.017 0.000 1.181 319 A CA 1.717 53.765 52.037 0.018 0.000 0.623 319 A CB -0.664 18.353 19.000 0.028 0.000 0.818 319 A HN 0.494 nan 8.150 nan 0.000 0.443 320 E N -0.004 120.192 120.200 -0.006 0.000 2.077 320 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 320 E C 1.423 177.955 176.600 -0.114 0.000 0.989 320 E CA 1.343 57.718 56.400 -0.041 0.000 0.800 320 E CB -0.193 29.533 29.700 0.044 0.000 0.746 320 E HN 0.535 nan 8.360 nan 0.000 0.452 321 N N 0.684 119.391 118.700 0.012 0.000 2.443 321 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 321 N C 1.549 177.017 175.510 -0.070 0.000 1.037 321 N CA 0.491 53.576 53.050 0.060 0.000 0.896 321 N CB -0.200 38.342 38.487 0.092 0.000 0.959 321 N HN 0.152 nan 8.380 nan 0.000 0.442 322 R N 0.622 121.055 120.500 -0.112 0.000 2.091 322 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 322 R C 2.025 178.162 176.300 -0.272 0.000 1.136 322 R CA 0.545 56.554 56.100 -0.152 0.000 0.959 322 R CB -1.077 29.157 30.300 -0.111 0.000 0.856 322 R HN 0.269 nan 8.270 nan 0.000 0.437 323 L N 0.940 121.955 121.223 -0.347 0.000 1.989 323 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 323 L C 2.281 178.919 176.870 -0.387 0.000 1.071 323 L CA 1.946 56.529 54.840 -0.429 0.000 0.749 323 L CB -0.747 41.004 42.059 -0.513 0.000 0.890 323 L HN 0.198 nan 8.230 nan 0.000 0.431 324 H N -0.517 118.495 119.070 -0.096 0.000 2.357 324 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 324 H C 2.344 177.650 175.328 -0.037 0.000 1.082 324 H CA 2.030 58.052 56.048 -0.043 0.000 1.342 324 H CB -1.018 28.752 29.762 0.014 0.000 1.389 324 H HN 0.474 nan 8.280 nan 0.000 0.511 325 V N -0.265 119.660 119.914 0.019 0.000 2.515 325 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 325 V C 2.016 178.023 176.094 -0.146 0.000 1.058 325 V CA 1.428 63.702 62.300 -0.043 0.000 1.064 325 V CB -0.601 31.184 31.823 -0.065 0.000 0.675 325 V HN 0.201 nan 8.190 nan 0.000 0.461 326 Q N 0.428 120.085 119.800 -0.239 0.000 2.167 326 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 326 Q C 2.325 178.199 176.000 -0.210 0.000 0.970 326 Q CA 1.686 57.286 55.803 -0.337 0.000 0.855 326 Q CB -0.211 28.045 28.738 -0.803 0.000 0.911 326 Q HN 0.663 nan 8.270 nan 0.000 0.438 327 K N 0.324 120.599 120.400 -0.209 0.000 2.097 327 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 327 K C 2.063 178.647 176.600 -0.027 0.000 1.050 327 K CA 1.051 57.184 56.287 -0.257 0.000 0.938 327 K CB -0.094 32.054 32.500 -0.587 0.000 0.718 327 K HN 0.125 nan 8.250 nan 0.000 0.442 328 A N 1.323 124.231 122.820 0.147 0.000 1.933 328 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 328 A C 2.087 179.704 177.584 0.054 0.000 1.175 328 A CA 1.221 53.406 52.037 0.247 0.000 0.628 328 A CB -0.523 18.560 19.000 0.139 0.000 0.814 328 A HN 0.159 nan 8.150 nan 0.000 0.444 329 I N -0.751 119.752 120.570 -0.111 0.000 2.202 329 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 329 I C 2.734 178.839 176.117 -0.020 0.000 1.091 329 I CA 1.500 62.661 61.300 -0.232 0.000 1.368 329 I CB -0.353 37.341 38.000 -0.511 0.000 1.058 329 I HN 0.326 nan 8.210 nan 0.000 0.410 330 M N 0.351 119.974 119.600 0.038 0.000 2.117 330 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 330 M C 2.592 178.955 176.300 0.106 0.000 1.065 330 M CA 1.955 57.313 55.300 0.096 0.000 1.114 330 M CB -0.585 32.077 32.600 0.102 0.000 1.361 330 M HN 0.321 nan 8.290 nan 0.000 0.408 331 A N 0.516 123.412 122.820 0.126 0.000 1.902 331 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 331 A C 2.384 180.054 177.584 0.143 0.000 1.181 331 A CA 1.962 54.099 52.037 0.168 0.000 0.623 331 A CB -0.879 18.307 19.000 0.311 0.000 0.818 331 A HN 0.504 nan 8.150 nan 0.000 0.443 332 A N -0.440 122.467 122.820 0.146 0.000 1.930 332 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 332 A C 2.103 179.789 177.584 0.170 0.000 1.175 332 A CA 1.415 53.550 52.037 0.164 0.000 0.627 332 A CB -0.495 18.639 19.000 0.225 0.000 0.815 332 A HN 0.469 nan 8.150 nan 0.000 0.443 333 L N -1.009 120.320 121.223 0.177 0.000 2.240 333 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 333 L C 1.419 178.354 176.870 0.109 0.000 1.106 333 L CA -0.018 54.921 54.840 0.164 0.000 0.793 333 L CB -0.340 41.837 42.059 0.197 0.000 0.927 333 L HN 0.292 nan 8.230 nan 0.000 0.446 334 V N 0.000 119.975 119.914 0.102 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.349 62.300 0.082 0.000 1.235 334 V CB 0.000 31.873 31.823 0.083 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556