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 3o88_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.487 177.584 -0.162 0.000 1.274 4 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 4 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 5 P HA 0.116 nan 4.420 nan 0.000 0.264 5 P C 0.765 177.974 177.300 -0.151 0.000 1.179 5 P CA 0.097 63.070 63.100 -0.212 0.000 0.763 5 P CB 0.517 32.024 31.700 -0.323 0.000 0.806 6 Q N 1.593 121.343 119.800 -0.084 0.000 2.226 6 Q HA -0.268 4.060 4.340 -0.021 0.000 0.204 6 Q C 1.887 177.856 176.000 -0.051 0.000 0.975 6 Q CA 1.369 57.148 55.803 -0.039 0.000 0.866 6 Q CB -0.001 28.724 28.738 -0.022 0.000 0.915 6 Q HN 0.527 nan 8.270 nan 0.000 0.440 7 Q N 0.061 119.799 119.800 -0.104 0.000 2.119 7 Q HA -0.161 4.166 4.340 -0.021 0.000 0.201 7 Q C 1.909 177.828 176.000 -0.134 0.000 0.972 7 Q CA 1.247 56.983 55.803 -0.112 0.000 0.847 7 Q CB 0.004 28.654 28.738 -0.146 0.000 0.903 7 Q HN 0.515 nan 8.270 nan 0.000 0.433 8 I N 0.642 121.090 120.570 -0.202 0.000 2.233 8 I HA -0.235 3.922 4.170 -0.021 0.000 0.243 8 I C 2.261 178.339 176.117 -0.066 0.000 1.093 8 I CA 1.184 62.370 61.300 -0.189 0.000 1.380 8 I CB -0.490 37.325 38.000 -0.308 0.000 1.067 8 I HN 0.314 nan 8.210 nan 0.000 0.413 9 N N 1.255 119.994 118.700 0.065 0.000 2.037 9 N HA -0.260 4.468 4.740 -0.021 0.000 0.196 9 N C 1.496 177.107 175.510 0.170 0.000 1.034 9 N CA 2.142 55.335 53.050 0.238 0.000 0.861 9 N CB -0.002 38.639 38.487 0.255 0.000 1.039 9 N HN 0.205 nan 8.380 nan 0.000 0.427 10 D N -0.146 120.300 120.400 0.078 0.000 2.097 10 D HA -0.123 4.505 4.640 -0.021 0.000 0.197 10 D C 1.924 178.244 176.300 0.033 0.000 0.984 10 D CA 0.699 54.740 54.000 0.070 0.000 0.826 10 D CB -0.426 40.393 40.800 0.031 0.000 0.973 10 D HN 0.351 nan 8.370 nan 0.000 0.460 11 I N 0.563 121.117 120.570 -0.025 0.000 2.315 11 I HA -0.208 3.949 4.170 -0.021 0.000 0.248 11 I C 2.126 178.199 176.117 -0.074 0.000 1.117 11 I CA 0.859 62.137 61.300 -0.038 0.000 1.404 11 I CB -0.051 37.921 38.000 -0.047 0.000 1.071 11 I HN -0.192 nan 8.210 nan 0.000 0.419 12 V N 0.383 120.189 119.914 -0.181 0.000 2.261 12 V HA -0.351 3.756 4.120 -0.021 0.000 0.246 12 V C 2.392 178.356 176.094 -0.217 0.000 1.047 12 V CA 2.511 64.616 62.300 -0.326 0.000 1.015 12 V CB -1.135 30.159 31.823 -0.881 0.000 0.642 12 V HN 0.490 nan 8.190 nan 0.000 0.446 13 H N 0.413 119.465 119.070 -0.030 0.000 2.353 13 H HA -0.160 4.383 4.556 -0.021 0.000 0.300 13 H C 2.416 177.778 175.328 0.057 0.000 1.090 13 H CA 1.934 58.056 56.048 0.123 0.000 1.327 13 H CB -0.177 29.680 29.762 0.158 0.000 1.383 13 H HN 0.460 nan 8.280 nan 0.000 0.508 14 R N 0.034 120.609 120.500 0.125 0.000 2.189 14 R HA -0.051 4.276 4.340 -0.021 0.000 0.223 14 R C 1.103 177.417 176.300 0.024 0.000 1.092 14 R CA 1.790 57.931 56.100 0.068 0.000 0.989 14 R CB -0.195 30.136 30.300 0.051 0.000 0.876 14 R HN 0.147 nan 8.270 nan 0.000 0.457 15 T N 0.905 115.454 114.554 -0.008 0.000 3.004 15 T HA 0.187 4.524 4.350 -0.021 0.000 0.243 15 T C 1.780 176.426 174.700 -0.090 0.000 1.020 15 T CA 0.408 62.491 62.100 -0.027 0.000 1.145 15 T CB 0.158 69.019 68.868 -0.012 0.000 0.876 15 T HN 0.039 nan 8.240 nan 0.000 0.449 16 I N 1.817 122.282 120.570 -0.174 0.000 2.406 16 I HA -0.044 4.113 4.170 -0.021 0.000 0.249 16 I C 2.565 178.426 176.117 -0.427 0.000 1.122 16 I CA 1.181 62.252 61.300 -0.381 0.000 1.431 16 I CB -1.757 35.830 38.000 -0.690 0.000 1.087 16 I HN 0.224 nan 8.210 nan 0.000 0.424 17 T N 2.519 116.928 114.554 -0.242 0.000 2.635 17 T HA -0.110 4.227 4.350 -0.021 0.000 0.267 17 T C -0.280 174.346 174.700 -0.124 0.000 1.040 17 T CA 1.983 63.999 62.100 -0.140 0.000 1.156 17 T CB -1.281 67.627 68.868 0.067 0.000 0.863 17 T HN 0.226 nan 8.240 nan 0.000 0.430 18 P HA -0.006 nan 4.420 nan 0.000 0.217 18 P C 1.642 178.882 177.300 -0.100 0.000 1.150 18 P CA 0.523 63.584 63.100 -0.065 0.000 0.832 18 P CB -0.181 31.499 31.700 -0.034 0.000 0.787 19 L N -0.574 120.565 121.223 -0.141 0.000 2.012 19 L HA -0.157 4.171 4.340 -0.021 0.000 0.210 19 L C 2.222 178.946 176.870 -0.243 0.000 1.073 19 L CA 1.849 56.584 54.840 -0.175 0.000 0.748 19 L CB -1.200 40.741 42.059 -0.196 0.000 0.891 19 L HN -0.140 nan 8.230 nan 0.000 0.431 20 I N -0.693 119.706 120.570 -0.285 0.000 2.226 20 I HA -0.231 3.926 4.170 -0.021 0.000 0.245 20 I C 2.578 178.598 176.117 -0.161 0.000 1.100 20 I CA 1.247 62.387 61.300 -0.267 0.000 1.374 20 I CB -0.441 37.376 38.000 -0.305 0.000 1.057 20 I HN 0.393 nan 8.210 nan 0.000 0.413 21 E N 0.961 121.089 120.200 -0.119 0.000 2.031 21 E HA -0.280 4.058 4.350 -0.021 0.000 0.193 21 E C 2.321 178.883 176.600 -0.064 0.000 0.994 21 E CA 2.159 58.518 56.400 -0.068 0.000 0.800 21 E CB -0.140 29.535 29.700 -0.043 0.000 0.752 21 E HN 0.568 nan 8.360 nan 0.000 0.447 22 Q N 0.574 120.331 119.800 -0.070 0.000 2.124 22 Q HA -0.102 4.226 4.340 -0.021 0.000 0.202 22 Q C 1.949 177.918 176.000 -0.051 0.000 0.977 22 Q CA 1.635 57.408 55.803 -0.049 0.000 0.850 22 Q CB -0.509 28.205 28.738 -0.040 0.000 0.901 22 Q HN 0.231 nan 8.270 nan 0.000 0.429 23 Q N -0.677 119.065 119.800 -0.097 0.000 2.356 23 Q HA 0.151 4.479 4.340 -0.021 0.000 0.205 23 Q C -0.364 175.588 176.000 -0.080 0.000 0.901 23 Q CA 0.530 56.276 55.803 -0.095 0.000 0.938 23 Q CB 0.708 29.311 28.738 -0.226 0.000 1.081 23 Q HN 0.835 nan 8.270 nan 0.000 0.517 24 K N 0.881 121.233 120.400 -0.081 0.000 3.150 24 K HA -0.174 4.134 4.320 -0.021 0.000 0.267 24 K C -0.523 176.043 176.600 -0.057 0.000 1.028 24 K CA 0.233 56.486 56.287 -0.057 0.000 0.753 24 K CB -1.990 30.491 32.500 -0.032 0.000 1.288 24 K HN 0.255 nan 8.250 nan 0.000 0.473 25 I N 0.911 121.424 120.570 -0.095 0.000 2.471 25 I HA 0.019 4.176 4.170 -0.021 0.000 0.286 25 I C -0.958 175.160 176.117 0.003 0.000 1.079 25 I CA -2.038 59.223 61.300 -0.066 0.000 1.398 25 I CB 0.845 38.739 38.000 -0.177 0.000 1.403 25 I HN 0.009 nan 8.210 nan 0.000 0.530 26 P HA 0.022 nan 4.420 nan 0.000 0.218 26 P C 0.295 177.706 177.300 0.185 0.000 1.152 26 P CA 0.436 63.560 63.100 0.040 0.000 0.826 26 P CB 0.345 31.975 31.700 -0.118 0.000 0.790 27 G N -1.207 107.739 108.800 0.244 0.000 2.746 27 G HA2 0.659 4.607 3.960 -0.021 0.000 0.297 27 G HA3 0.659 4.607 3.960 -0.021 0.000 0.297 27 G C -1.945 173.215 174.900 0.433 0.000 1.426 27 G CA -0.323 44.987 45.100 0.349 0.000 0.989 27 G HN 0.017 nan 8.290 nan 0.000 0.520 28 M N 1.248 121.135 119.600 0.479 0.000 2.465 28 M HA 0.749 5.216 4.480 -0.021 0.000 0.284 28 M C -1.352 175.270 176.300 0.537 0.000 1.212 28 M CA -0.558 54.993 55.300 0.417 0.000 0.910 28 M CB 2.337 35.059 32.600 0.205 0.000 1.725 28 M HN 1.055 nan 8.290 nan 0.000 0.477 29 A N 3.063 126.057 122.820 0.291 0.000 2.386 29 A HA 0.886 5.194 4.320 -0.021 0.000 0.311 29 A C -1.748 176.029 177.584 0.322 0.000 1.068 29 A CA -0.624 51.614 52.037 0.337 0.000 0.743 29 A CB 1.786 20.925 19.000 0.232 0.000 1.258 29 A HN 0.626 nan 8.150 nan 0.000 0.429 30 V N 0.674 120.878 119.914 0.483 0.000 2.789 30 V HA 0.810 4.918 4.120 -0.021 0.000 0.311 30 V C 0.060 176.438 176.094 0.474 0.000 1.073 30 V CA -0.240 62.323 62.300 0.439 0.000 0.921 30 V CB 1.901 34.017 31.823 0.488 0.000 1.009 30 V HN 1.447 nan 8.190 nan 0.000 0.426 31 A N 3.654 126.694 122.820 0.366 0.000 2.356 31 A HA 0.874 5.182 4.320 -0.021 0.000 0.310 31 A C -1.076 176.648 177.584 0.233 0.000 1.075 31 A CA -0.547 51.674 52.037 0.306 0.000 0.746 31 A CB 1.721 20.888 19.000 0.277 0.000 1.221 31 A HN 0.654 nan 8.150 nan 0.000 0.443 32 V N 3.312 123.376 119.914 0.250 0.000 2.435 32 V HA 0.374 4.481 4.120 -0.021 0.000 0.290 32 V C -0.697 175.503 176.094 0.176 0.000 1.030 32 V CA -0.301 62.128 62.300 0.215 0.000 0.881 32 V CB 1.334 33.312 31.823 0.258 0.000 0.983 32 V HN 0.716 nan 8.190 nan 0.000 0.445 33 I N 5.657 126.293 120.570 0.111 0.000 2.321 33 I HA 0.386 4.543 4.170 -0.021 0.000 0.291 33 I C -0.691 175.523 176.117 0.160 0.000 0.998 33 I CA -0.261 61.080 61.300 0.068 0.000 1.227 33 I CB 0.899 38.874 38.000 -0.043 0.000 1.368 33 I HN 0.598 nan 8.210 nan 0.000 0.466 34 Y N 5.218 125.580 120.300 0.103 0.000 2.346 34 Y HA 0.327 4.864 4.550 -0.021 0.000 0.332 34 Y C 0.207 176.153 175.900 0.078 0.000 0.985 34 Y CA -0.849 57.312 58.100 0.101 0.000 1.112 34 Y CB 1.272 39.825 38.460 0.154 0.000 1.170 34 Y HN 0.698 nan 8.280 nan 0.000 0.447 35 Q N 4.468 123.987 119.800 -0.468 0.000 2.408 35 Q HA -0.280 4.048 4.340 -0.021 0.000 0.290 35 Q C 1.092 177.014 176.000 -0.129 0.000 1.221 35 Q CA 1.271 56.887 55.803 -0.313 0.000 0.895 35 Q CB -1.694 26.850 28.738 -0.323 0.000 1.241 35 Q HN 1.385 nan 8.270 nan 0.000 0.494 36 G N -2.827 105.907 108.800 -0.109 0.000 2.179 36 G HA2 -0.316 3.631 3.960 -0.021 0.000 0.260 36 G HA3 -0.316 3.631 3.960 -0.021 0.000 0.260 36 G C 0.092 174.936 174.900 -0.092 0.000 0.977 36 G CA 0.585 45.624 45.100 -0.101 0.000 0.641 36 G HN 0.820 nan 8.290 nan 0.000 0.533 37 K N 0.825 121.183 120.400 -0.068 0.000 2.207 37 K HA 0.915 5.223 4.320 -0.021 0.000 0.255 37 K C -2.877 173.501 176.600 -0.369 0.000 0.941 37 K CA -1.428 54.739 56.287 -0.199 0.000 0.825 37 K CB 2.254 34.647 32.500 -0.179 0.000 1.119 37 K HN 0.226 nan 8.250 nan 0.000 0.430 38 P HA 0.511 nan 4.420 nan 0.000 0.292 38 P C -1.433 175.189 177.300 -1.130 0.000 1.283 38 P CA -0.462 62.249 63.100 -0.648 0.000 0.835 38 P CB 0.579 31.947 31.700 -0.553 0.000 1.017 39 Y N 1.096 121.102 120.300 -0.491 0.000 2.391 39 Y HA 0.460 4.997 4.550 -0.021 0.000 0.341 39 Y C -0.123 175.443 175.900 -0.556 0.000 0.965 39 Y CA -0.562 57.258 58.100 -0.468 0.000 1.067 39 Y CB 1.826 40.207 38.460 -0.131 0.000 1.199 39 Y HN 0.278 nan 8.280 nan 0.000 0.450 40 Y N 2.373 122.511 120.300 -0.270 0.000 2.446 40 Y HA 0.710 5.248 4.550 -0.021 0.000 0.338 40 Y C -1.015 174.461 175.900 -0.707 0.000 1.055 40 Y CA -1.751 56.196 58.100 -0.255 0.000 1.101 40 Y CB 1.415 39.790 38.460 -0.141 0.000 1.221 40 Y HN 0.387 nan 8.280 nan 0.000 0.460 41 F N 0.145 120.160 119.950 0.108 0.000 2.581 41 F HA 0.635 5.149 4.527 -0.021 0.000 0.311 41 F C -0.369 175.244 175.800 -0.312 0.000 1.113 41 F CA -0.924 56.935 58.000 -0.234 0.000 0.935 41 F CB 2.441 41.240 39.000 -0.335 0.000 1.232 41 F HN 0.419 nan 8.300 nan 0.000 0.445 42 T N -1.429 112.873 114.554 -0.420 0.000 2.903 42 T HA 0.677 5.014 4.350 -0.021 0.000 0.299 42 T C -1.587 172.904 174.700 -0.347 0.000 1.093 42 T CA -0.786 61.222 62.100 -0.154 0.000 1.002 42 T CB 1.967 70.845 68.868 0.016 0.000 1.127 42 T HN 0.600 nan 8.240 nan 0.000 0.488 43 W N 0.319 121.707 121.300 0.147 0.000 3.127 43 W HA 0.507 5.154 4.660 -0.022 0.000 0.330 43 W C 0.765 177.320 176.519 0.061 0.000 1.187 43 W CA -0.204 57.203 57.345 0.104 0.000 1.198 43 W CB 1.787 31.317 29.460 0.115 0.000 1.408 43 W HN 1.406 nan 8.180 nan 0.000 0.529 44 G N 1.402 110.315 108.800 0.188 0.000 2.562 44 G HA2 -0.300 3.648 3.960 -0.021 0.000 0.250 44 G HA3 -0.300 3.648 3.960 -0.021 0.000 0.250 44 G C -1.787 172.984 174.900 -0.216 0.000 1.269 44 G CA -0.300 44.848 45.100 0.080 0.000 0.919 44 G HN 0.485 nan 8.290 nan 0.000 0.574 45 Y N 0.344 120.738 120.300 0.157 0.000 2.364 45 Y HA 0.615 5.154 4.550 -0.019 0.000 0.340 45 Y C 1.331 177.338 175.900 0.179 0.000 0.975 45 Y CA 0.201 58.383 58.100 0.135 0.000 1.089 45 Y CB 1.958 40.460 38.460 0.069 0.000 1.192 45 Y HN 0.860 nan 8.280 nan 0.000 0.454 46 A N 1.200 124.185 122.820 0.274 0.000 1.970 46 A HA -0.015 4.293 4.320 -0.021 0.000 0.216 46 A C 0.192 178.003 177.584 0.378 0.000 1.170 46 A CA 1.425 53.603 52.037 0.235 0.000 0.645 46 A CB 0.056 19.124 19.000 0.113 0.000 0.816 46 A HN 0.636 nan 8.150 nan 0.000 0.447 47 D N -1.264 119.385 120.400 0.416 0.000 2.479 47 D HA 0.383 5.010 4.640 -0.021 0.000 0.246 47 D C 0.517 176.999 176.300 0.303 0.000 1.336 47 D CA -0.461 53.806 54.000 0.446 0.000 0.967 47 D CB 0.660 41.709 40.800 0.414 0.000 1.275 47 D HN 0.115 nan 8.370 nan 0.000 0.577 48 I N 2.178 122.870 120.570 0.203 0.000 2.202 48 I HA -0.177 3.981 4.170 -0.021 0.000 0.242 48 I C 2.430 178.484 176.117 -0.105 0.000 1.091 48 I CA 1.143 62.380 61.300 -0.105 0.000 1.368 48 I CB -0.055 37.769 38.000 -0.293 0.000 1.058 48 I HN 0.463 nan 8.210 nan 0.000 0.410 49 A N 0.800 123.598 122.820 -0.036 0.000 1.908 49 A HA -0.201 4.107 4.320 -0.021 0.000 0.218 49 A C 2.117 179.687 177.584 -0.024 0.000 1.181 49 A CA 1.611 53.612 52.037 -0.060 0.000 0.627 49 A CB -0.380 18.568 19.000 -0.087 0.000 0.818 49 A HN 0.365 nan 8.150 nan 0.000 0.445 50 K N -0.779 119.642 120.400 0.035 0.000 2.417 50 K HA 0.141 4.449 4.320 -0.021 0.000 0.196 50 K C -0.436 176.227 176.600 0.105 0.000 1.023 50 K CA 0.103 56.431 56.287 0.068 0.000 1.122 50 K CB 0.179 32.741 32.500 0.103 0.000 0.850 50 K HN 0.445 nan 8.250 nan 0.000 0.521 51 K N 1.405 121.865 120.400 0.101 0.000 3.035 51 K HA -0.174 4.133 4.320 -0.021 0.000 0.262 51 K C -0.692 176.141 176.600 0.387 0.000 1.024 51 K CA 0.587 57.002 56.287 0.213 0.000 0.748 51 K CB -1.027 31.555 32.500 0.136 0.000 1.247 51 K HN 0.195 nan 8.250 nan 0.000 0.482 52 Q N 0.513 120.525 119.800 0.354 0.000 2.296 52 Q HA 0.246 4.573 4.340 -0.021 0.000 0.257 52 Q C -2.165 173.950 176.000 0.191 0.000 0.942 52 Q CA -1.991 53.952 55.803 0.234 0.000 0.939 52 Q CB 1.111 29.965 28.738 0.194 0.000 1.198 52 Q HN 0.105 nan 8.270 nan 0.000 0.429 53 P HA 0.074 nan 4.420 nan 0.000 0.274 53 P C -0.166 177.116 177.300 -0.030 0.000 1.237 53 P CA -0.379 62.608 63.100 -0.188 0.000 0.793 53 P CB 0.791 32.389 31.700 -0.170 0.000 0.977 54 V N 2.194 122.108 119.914 0.001 0.000 2.529 54 V HA 0.172 4.279 4.120 -0.021 0.000 0.292 54 V C 1.298 177.441 176.094 0.083 0.000 1.028 54 V CA 0.684 63.057 62.300 0.122 0.000 1.074 54 V CB -0.095 31.904 31.823 0.292 0.000 0.958 54 V HN 0.843 nan 8.190 nan 0.000 0.481 55 T N 1.537 116.141 114.554 0.084 0.000 2.883 55 T HA 0.359 4.697 4.350 -0.021 0.000 0.284 55 T C 0.537 175.265 174.700 0.047 0.000 1.041 55 T CA -0.730 61.391 62.100 0.035 0.000 1.007 55 T CB 1.579 70.444 68.868 -0.004 0.000 1.220 55 T HN 0.451 nan 8.240 nan 0.000 0.552 56 Q N -0.372 119.401 119.800 -0.046 0.000 2.500 56 Q HA 0.020 4.347 4.340 -0.021 0.000 0.213 56 Q C 1.312 177.245 176.000 -0.112 0.000 0.974 56 Q CA 0.758 56.481 55.803 -0.133 0.000 0.918 56 Q CB 0.067 28.615 28.738 -0.317 0.000 0.980 56 Q HN 0.442 nan 8.270 nan 0.000 0.505 57 Q N -0.484 119.276 119.800 -0.068 0.000 2.219 57 Q HA 0.130 4.457 4.340 -0.021 0.000 0.209 57 Q C -0.148 175.854 176.000 0.003 0.000 0.854 57 Q CA 0.218 55.971 55.803 -0.083 0.000 0.960 57 Q CB 1.101 29.756 28.738 -0.139 0.000 1.116 57 Q HN 0.147 nan 8.270 nan 0.000 0.500 58 T N 1.574 116.167 114.554 0.065 0.000 2.901 58 T HA 0.260 4.597 4.350 -0.021 0.000 0.301 58 T C 0.426 175.175 174.700 0.080 0.000 1.012 58 T CA 0.074 62.199 62.100 0.042 0.000 1.135 58 T CB 0.496 69.372 68.868 0.013 0.000 0.936 58 T HN 0.093 nan 8.240 nan 0.000 0.539 59 L N 3.763 124.996 121.223 0.017 0.000 2.312 59 L HA 0.532 4.860 4.340 -0.021 0.000 0.281 59 L C -0.550 176.310 176.870 -0.017 0.000 1.070 59 L CA -0.518 54.354 54.840 0.053 0.000 0.805 59 L CB 0.544 42.577 42.059 -0.044 0.000 1.174 59 L HN 0.546 nan 8.230 nan 0.000 0.434 60 F N 0.402 120.390 119.950 0.062 0.000 2.546 60 F HA 0.352 4.867 4.527 -0.019 0.000 0.320 60 F C 0.332 175.911 175.800 -0.367 0.000 1.076 60 F CA -0.835 57.161 58.000 -0.007 0.000 0.928 60 F CB 1.588 40.719 39.000 0.219 0.000 1.189 60 F HN 0.391 nan 8.300 nan 0.000 0.465 61 E N 2.798 122.479 120.200 -0.865 0.000 2.324 61 E HA 0.147 4.485 4.350 -0.021 0.000 0.271 61 E C 0.456 176.977 176.600 -0.131 0.000 1.028 61 E CA -0.027 56.059 56.400 -0.523 0.000 0.890 61 E CB 0.839 30.131 29.700 -0.680 0.000 1.004 61 E HN 0.615 nan 8.360 nan 0.000 0.431 62 L N 2.894 124.116 121.223 -0.001 0.000 2.492 62 L HA 0.064 4.392 4.340 -0.021 0.000 0.223 62 L C 1.481 178.444 176.870 0.155 0.000 1.132 62 L CA 0.404 55.310 54.840 0.110 0.000 0.850 62 L CB -0.844 41.284 42.059 0.115 0.000 0.966 62 L HN 0.907 nan 8.230 nan 0.000 0.454 63 G N 0.690 109.583 108.800 0.155 0.000 2.652 63 G HA2 -0.408 3.540 3.960 -0.021 0.000 0.318 63 G HA3 -0.408 3.540 3.960 -0.021 0.000 0.318 63 G C 0.911 175.949 174.900 0.231 0.000 1.295 63 G CA 0.553 45.777 45.100 0.207 0.000 0.999 63 G HN 0.256 nan 8.290 nan 0.000 0.548 64 S N -0.101 115.733 115.700 0.223 0.000 2.507 64 S HA 0.041 4.498 4.470 -0.021 0.000 0.235 64 S C 2.336 177.061 174.600 0.209 0.000 0.988 64 S CA 1.217 59.567 58.200 0.250 0.000 0.944 64 S CB -0.050 63.336 63.200 0.309 0.000 0.762 64 S HN 0.704 nan 8.310 nan 0.000 0.526 65 V N 1.807 121.831 119.914 0.183 0.000 2.867 65 V HA -0.146 3.962 4.120 -0.021 0.000 0.260 65 V C 2.134 178.340 176.094 0.187 0.000 1.099 65 V CA 1.410 63.797 62.300 0.146 0.000 1.122 65 V CB -0.898 31.033 31.823 0.180 0.000 0.708 65 V HN 0.456 nan 8.190 nan 0.000 0.490 66 S N -0.255 115.583 115.700 0.230 0.000 2.419 66 S HA -0.227 4.231 4.470 -0.021 0.000 0.235 66 S C 1.942 176.700 174.600 0.264 0.000 1.019 66 S CA 1.301 59.668 58.200 0.279 0.000 0.982 66 S CB -0.258 63.048 63.200 0.176 0.000 0.789 66 S HN 0.639 nan 8.310 nan 0.000 0.490 67 K N 0.883 121.394 120.400 0.185 0.000 2.209 67 K HA -0.101 4.206 4.320 -0.021 0.000 0.204 67 K C 2.482 179.120 176.600 0.063 0.000 1.048 67 K CA 1.574 57.954 56.287 0.156 0.000 0.940 67 K CB -0.442 32.171 32.500 0.188 0.000 0.729 67 K HN 0.619 nan 8.250 nan 0.000 0.451 68 T N -1.026 113.465 114.554 -0.106 0.000 2.788 68 T HA -0.133 4.204 4.350 -0.021 0.000 0.268 68 T C 1.755 176.467 174.700 0.020 0.000 1.044 68 T CA 0.956 62.829 62.100 -0.379 0.000 1.139 68 T CB -0.433 67.782 68.868 -1.088 0.000 0.867 68 T HN 0.031 nan 8.240 nan 0.000 0.454 69 F N 2.132 122.137 119.950 0.092 0.000 2.146 69 F HA 0.025 4.540 4.527 -0.020 0.000 0.298 69 F C 3.049 178.913 175.800 0.106 0.000 1.096 69 F CA 1.402 59.415 58.000 0.021 0.000 1.275 69 F CB -1.213 37.669 39.000 -0.196 0.000 1.008 69 F HN 0.137 nan 8.300 nan 0.000 0.480 70 T N -0.548 114.206 114.554 0.334 0.000 2.720 70 T HA -0.148 4.190 4.350 -0.021 0.000 0.268 70 T C 2.336 177.226 174.700 0.316 0.000 1.037 70 T CA 1.457 63.763 62.100 0.343 0.000 1.144 70 T CB -0.983 68.082 68.868 0.329 0.000 0.864 70 T HN 0.456 nan 8.240 nan 0.000 0.444 71 G N 0.760 109.720 108.800 0.266 0.000 2.394 71 G HA2 -0.124 3.824 3.960 -0.021 0.000 0.215 71 G HA3 -0.124 3.824 3.960 -0.021 0.000 0.215 71 G C 1.696 176.765 174.900 0.281 0.000 1.165 71 G CA 0.633 45.893 45.100 0.266 0.000 0.784 71 G HN 0.431 nan 8.290 nan 0.000 0.535 72 V N 0.738 120.827 119.914 0.291 0.000 2.343 72 V HA -0.122 3.986 4.120 -0.021 0.000 0.247 72 V C 2.672 178.890 176.094 0.207 0.000 1.051 72 V CA 1.566 64.043 62.300 0.295 0.000 1.036 72 V CB -0.385 31.709 31.823 0.452 0.000 0.654 72 V HN 0.346 nan 8.190 nan 0.000 0.451 73 L N 1.330 122.648 121.223 0.158 0.000 2.046 73 L HA -0.006 4.321 4.340 -0.021 0.000 0.208 73 L C 2.337 179.214 176.870 0.011 0.000 1.077 73 L CA 2.382 57.231 54.840 0.015 0.000 0.747 73 L CB -1.266 40.713 42.059 -0.132 0.000 0.896 73 L HN 0.263 nan 8.230 nan 0.000 0.432 74 G N -1.008 107.848 108.800 0.094 0.000 2.446 74 G HA2 -0.232 3.715 3.960 -0.021 0.000 0.217 74 G HA3 -0.232 3.715 3.960 -0.021 0.000 0.217 74 G C 1.537 176.537 174.900 0.167 0.000 1.168 74 G CA 0.601 45.767 45.100 0.111 0.000 0.771 74 G HN 0.591 nan 8.290 nan 0.000 0.551 75 G N 0.652 109.571 108.800 0.197 0.000 2.440 75 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.218 75 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.218 75 G C 1.466 176.424 174.900 0.097 0.000 1.154 75 G CA 1.435 46.629 45.100 0.158 0.000 0.767 75 G HN 0.532 nan 8.290 nan 0.000 0.552 76 D N 0.345 120.788 120.400 0.072 0.000 2.178 76 D HA 0.097 4.724 4.640 -0.021 0.000 0.202 76 D C 2.607 178.910 176.300 0.004 0.000 0.974 76 D CA 1.298 55.318 54.000 0.033 0.000 0.841 76 D CB -0.236 40.575 40.800 0.017 0.000 0.953 76 D HN 0.251 nan 8.370 nan 0.000 0.478 77 A N -0.023 122.788 122.820 -0.015 0.000 1.969 77 A HA -0.037 4.271 4.320 -0.021 0.000 0.218 77 A C 2.267 179.844 177.584 -0.012 0.000 1.169 77 A CA 0.800 52.810 52.037 -0.045 0.000 0.635 77 A CB -0.622 18.312 19.000 -0.109 0.000 0.810 77 A HN 0.368 nan 8.150 nan 0.000 0.445 78 I N -0.238 120.347 120.570 0.026 0.000 2.163 78 I HA -0.248 3.909 4.170 -0.021 0.000 0.240 78 I C 2.970 179.112 176.117 0.041 0.000 1.081 78 I CA 1.064 62.394 61.300 0.049 0.000 1.353 78 I CB -0.393 37.659 38.000 0.087 0.000 1.054 78 I HN 0.329 nan 8.210 nan 0.000 0.407 79 A N 0.867 123.711 122.820 0.040 0.000 1.978 79 A HA -0.211 4.097 4.320 -0.021 0.000 0.220 79 A C 2.300 179.895 177.584 0.018 0.000 1.170 79 A CA 1.534 53.589 52.037 0.030 0.000 0.636 79 A CB -0.636 18.382 19.000 0.030 0.000 0.810 79 A HN 0.361 nan 8.150 nan 0.000 0.448 80 R N -1.454 119.052 120.500 0.009 0.000 2.316 80 R HA 0.120 4.448 4.340 -0.021 0.000 0.202 80 R C 1.401 177.706 176.300 0.008 0.000 1.029 80 R CA 0.547 56.647 56.100 0.001 0.000 1.018 80 R CB -0.268 30.024 30.300 -0.013 0.000 0.888 80 R HN 0.723 nan 8.270 nan 0.000 0.471 81 G N 0.955 109.765 108.800 0.018 0.000 2.155 81 G HA2 -0.326 3.621 3.960 -0.021 0.000 0.257 81 G HA3 -0.326 3.621 3.960 -0.021 0.000 0.257 81 G C 0.553 175.473 174.900 0.035 0.000 0.983 81 G CA 0.614 45.731 45.100 0.029 0.000 0.676 81 G HN 0.455 nan 8.290 nan 0.000 0.528 82 E N -0.589 119.622 120.200 0.019 0.000 2.112 82 E HA 0.196 4.534 4.350 -0.021 0.000 0.190 82 E C 1.550 178.180 176.600 0.049 0.000 0.979 82 E CA 1.201 57.613 56.400 0.020 0.000 0.814 82 E CB 0.112 29.796 29.700 -0.026 0.000 0.762 82 E HN 0.915 nan 8.360 nan 0.000 0.460 83 I N -2.878 117.704 120.570 0.020 0.000 3.074 83 I HA 0.481 4.639 4.170 -0.021 0.000 0.310 83 I C -1.241 174.929 176.117 0.089 0.000 1.153 83 I CA -1.211 60.112 61.300 0.038 0.000 0.993 83 I CB 2.301 40.176 38.000 -0.208 0.000 1.237 83 I HN -0.367 nan 8.210 nan 0.000 0.443 84 K N 2.627 123.114 120.400 0.146 0.000 2.371 84 K HA 0.501 4.808 4.320 -0.021 0.000 0.251 84 K C 0.117 176.799 176.600 0.137 0.000 0.934 84 K CA -0.783 55.579 56.287 0.126 0.000 0.798 84 K CB 2.865 35.437 32.500 0.121 0.000 1.204 84 K HN 0.634 nan 8.250 nan 0.000 0.427 85 L N 1.023 122.309 121.223 0.106 0.000 2.275 85 L HA -0.166 4.161 4.340 -0.021 0.000 0.215 85 L C 1.997 178.902 176.870 0.059 0.000 1.119 85 L CA 1.285 56.169 54.840 0.073 0.000 0.790 85 L CB -0.285 41.769 42.059 -0.009 0.000 0.919 85 L HN 0.691 nan 8.230 nan 0.000 0.443 86 S N -2.555 113.189 115.700 0.073 0.000 2.561 86 S HA -0.015 4.442 4.470 -0.021 0.000 0.225 86 S C 0.575 175.241 174.600 0.110 0.000 0.977 86 S CA -0.217 58.025 58.200 0.070 0.000 0.926 86 S CB -0.415 62.823 63.200 0.063 0.000 0.769 86 S HN 0.228 nan 8.310 nan 0.000 0.533 87 D N 4.075 124.570 120.400 0.158 0.000 2.424 87 D HA 0.305 4.933 4.640 -0.021 0.000 0.244 87 D C -2.530 173.897 176.300 0.212 0.000 1.134 87 D CA -1.553 52.566 54.000 0.198 0.000 0.881 87 D CB 0.738 41.752 40.800 0.358 0.000 1.191 87 D HN 0.173 nan 8.370 nan 0.000 0.445 88 P HA 0.035 nan 4.420 nan 0.000 0.269 88 P C 0.775 178.219 177.300 0.241 0.000 1.209 88 P CA -0.121 63.100 63.100 0.202 0.000 0.776 88 P CB 0.532 32.319 31.700 0.144 0.000 0.876 89 T N 0.203 114.931 114.554 0.290 0.000 2.833 89 T HA -0.133 4.204 4.350 -0.021 0.000 0.269 89 T C 1.580 176.401 174.700 0.201 0.000 1.054 89 T CA 2.240 64.511 62.100 0.285 0.000 1.135 89 T CB -0.937 68.117 68.868 0.310 0.000 0.869 89 T HN 0.623 nan 8.240 nan 0.000 0.466 90 T N 0.309 114.945 114.554 0.137 0.000 3.035 90 T HA 0.034 4.372 4.350 -0.021 0.000 0.268 90 T C 1.758 176.462 174.700 0.006 0.000 1.109 90 T CA 0.838 62.972 62.100 0.057 0.000 1.119 90 T CB -0.185 68.708 68.868 0.042 0.000 0.900 90 T HN 0.369 nan 8.240 nan 0.000 0.503 91 K N 0.359 120.719 120.400 -0.068 0.000 2.103 91 K HA -0.120 4.187 4.320 -0.021 0.000 0.207 91 K C 1.236 177.547 176.600 -0.483 0.000 1.048 91 K CA 1.382 57.475 56.287 -0.322 0.000 0.930 91 K CB -0.216 31.975 32.500 -0.515 0.000 0.716 91 K HN 0.565 nan 8.250 nan 0.000 0.444 92 Y N -2.699 117.638 120.300 0.062 0.000 2.449 92 Y HA 0.101 4.639 4.550 -0.021 0.000 0.254 92 Y C 0.185 176.141 175.900 0.093 0.000 1.140 92 Y CA -0.575 57.546 58.100 0.035 0.000 1.272 92 Y CB 0.629 39.079 38.460 -0.017 0.000 1.114 92 Y HN 0.114 nan 8.280 nan 0.000 0.525 93 W N 2.220 123.513 121.300 -0.011 0.000 2.162 93 W HA 0.398 5.045 4.660 -0.021 0.000 0.292 93 W C -2.603 173.856 176.519 -0.099 0.000 0.998 93 W CA -3.594 53.706 57.345 -0.075 0.000 1.570 93 W CB 0.984 30.353 29.460 -0.151 0.000 1.644 93 W HN -0.122 nan 8.180 nan 0.000 0.360 94 P HA -0.173 nan 4.420 nan 0.000 0.222 94 P C 1.074 178.326 177.300 -0.081 0.000 1.147 94 P CA 1.707 64.811 63.100 0.007 0.000 0.790 94 P CB 0.505 32.219 31.700 0.023 0.000 0.780 95 E N -1.022 119.104 120.200 -0.123 0.000 2.409 95 E HA -0.073 4.265 4.350 -0.021 0.000 0.198 95 E C 0.490 176.812 176.600 -0.463 0.000 1.024 95 E CA 0.362 56.611 56.400 -0.252 0.000 0.861 95 E CB -0.738 28.847 29.700 -0.192 0.000 0.788 95 E HN 0.106 nan 8.360 nan 0.000 0.521 96 L N 1.683 122.538 121.223 -0.613 0.000 2.391 96 L HA 0.080 4.408 4.340 -0.021 0.000 0.249 96 L C 0.940 177.630 176.870 -0.301 0.000 1.308 96 L CA 0.483 54.926 54.840 -0.662 0.000 1.209 96 L CB -0.587 40.916 42.059 -0.927 0.000 1.401 96 L HN 0.073 nan 8.230 nan 0.000 0.416 97 T N -1.618 112.828 114.554 -0.181 0.000 3.100 97 T HA 0.275 4.612 4.350 -0.021 0.000 0.253 97 T C 0.935 175.652 174.700 0.029 0.000 1.118 97 T CA 0.238 62.305 62.100 -0.055 0.000 1.058 97 T CB 0.011 68.848 68.868 -0.053 0.000 0.953 97 T HN 0.452 nan 8.240 nan 0.000 0.515 98 A N 1.209 124.076 122.820 0.078 0.000 2.498 98 A HA 0.571 4.879 4.320 -0.021 0.000 0.239 98 A C 1.730 179.436 177.584 0.203 0.000 1.068 98 A CA 0.197 52.324 52.037 0.150 0.000 0.766 98 A CB -0.003 19.117 19.000 0.200 0.000 1.003 98 A HN 0.578 nan 8.150 nan 0.000 0.497 99 K N 1.493 121.951 120.400 0.096 0.000 2.362 99 K HA -0.124 4.184 4.320 -0.021 0.000 0.200 99 K C 1.720 178.342 176.600 0.036 0.000 1.046 99 K CA 1.658 57.984 56.287 0.066 0.000 0.952 99 K CB -0.599 31.912 32.500 0.018 0.000 0.753 99 K HN 0.948 nan 8.250 nan 0.000 0.466 100 Q N -1.142 118.640 119.800 -0.030 0.000 2.364 100 Q HA -0.162 4.165 4.340 -0.021 0.000 0.209 100 Q C 1.372 177.235 176.000 -0.229 0.000 0.977 100 Q CA 1.244 56.920 55.803 -0.212 0.000 0.885 100 Q CB -0.570 27.907 28.738 -0.435 0.000 0.941 100 Q HN 0.817 nan 8.270 nan 0.000 0.464 101 W N 2.181 123.519 121.300 0.062 0.000 2.678 101 W HA 0.131 4.778 4.660 -0.021 0.000 0.256 101 W C 0.130 176.704 176.519 0.092 0.000 1.280 101 W CA -0.314 57.097 57.345 0.110 0.000 1.345 101 W CB -0.121 29.394 29.460 0.092 0.000 1.118 101 W HN 0.101 nan 8.180 nan 0.000 0.629 102 N N 0.677 119.501 118.700 0.207 0.000 2.411 102 N HA 0.244 4.972 4.740 -0.021 0.000 0.265 102 N C 1.077 176.667 175.510 0.133 0.000 1.266 102 N CA 0.869 54.011 53.050 0.152 0.000 0.889 102 N CB 0.305 38.849 38.487 0.093 0.000 1.069 102 N HN 0.191 nan 8.380 nan 0.000 0.476 103 G N 2.221 111.123 108.800 0.170 0.000 2.194 103 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.236 103 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.236 103 G C 0.135 175.185 174.900 0.249 0.000 0.987 103 G CA -0.526 44.680 45.100 0.177 0.000 0.635 103 G HN 0.534 nan 8.290 nan 0.000 0.520 104 I N 3.152 123.890 120.570 0.279 0.000 2.322 104 I HA 0.391 4.548 4.170 -0.021 0.000 0.292 104 I C 1.187 177.601 176.117 0.495 0.000 1.060 104 I CA 0.242 61.779 61.300 0.395 0.000 1.309 104 I CB 1.016 39.205 38.000 0.315 0.000 1.415 104 I HN 0.310 nan 8.210 nan 0.000 0.492 105 T N 2.983 117.888 114.554 0.586 0.000 2.936 105 T HA 0.452 4.789 4.350 -0.021 0.000 0.282 105 T C 1.226 176.069 174.700 0.238 0.000 1.003 105 T CA -0.891 61.385 62.100 0.293 0.000 1.005 105 T CB 1.505 70.427 68.868 0.090 0.000 1.097 105 T HN 0.403 nan 8.240 nan 0.000 0.532 106 L N 0.341 121.689 121.223 0.209 0.000 2.127 106 L HA -0.032 4.296 4.340 -0.021 0.000 0.211 106 L C 2.539 179.432 176.870 0.039 0.000 1.089 106 L CA 0.923 55.903 54.840 0.233 0.000 0.757 106 L CB -0.771 41.468 42.059 0.301 0.000 0.899 106 L HN 0.611 nan 8.230 nan 0.000 0.434 107 L N -0.398 120.780 121.223 -0.075 0.000 2.042 107 L HA -0.253 4.074 4.340 -0.021 0.000 0.210 107 L C 2.371 179.168 176.870 -0.122 0.000 1.076 107 L CA 1.957 56.669 54.840 -0.214 0.000 0.749 107 L CB -0.591 41.343 42.059 -0.209 0.000 0.893 107 L HN 0.230 nan 8.230 nan 0.000 0.432 108 H N -1.104 118.029 119.070 0.105 0.000 2.353 108 H HA -0.104 4.439 4.556 -0.021 0.000 0.300 108 H C 2.207 177.534 175.328 -0.002 0.000 1.090 108 H CA 1.704 57.808 56.048 0.092 0.000 1.327 108 H CB -0.139 29.703 29.762 0.133 0.000 1.383 108 H HN 0.315 nan 8.280 nan 0.000 0.508 109 L N 0.103 121.409 121.223 0.140 0.000 2.017 109 L HA -0.168 4.160 4.340 -0.021 0.000 0.208 109 L C 2.809 179.587 176.870 -0.153 0.000 1.073 109 L CA 0.900 55.783 54.840 0.071 0.000 0.745 109 L CB -0.545 41.628 42.059 0.190 0.000 0.894 109 L HN 0.342 nan 8.230 nan 0.000 0.432 110 A N -0.170 122.390 122.820 -0.435 0.000 2.019 110 A HA -0.161 4.147 4.320 -0.021 0.000 0.219 110 A C 2.086 179.237 177.584 -0.722 0.000 1.164 110 A CA 2.070 53.597 52.037 -0.850 0.000 0.644 110 A CB -0.677 17.387 19.000 -1.559 0.000 0.805 110 A HN 0.536 nan 8.150 nan 0.000 0.449 111 T N -6.698 107.548 114.554 -0.514 0.000 3.132 111 T HA 0.334 4.671 4.350 -0.021 0.000 0.274 111 T C 0.197 174.686 174.700 -0.351 0.000 1.011 111 T CA 0.184 62.021 62.100 -0.438 0.000 0.899 111 T CB -0.472 68.436 68.868 0.066 0.000 1.089 111 T HN 0.648 nan 8.240 nan 0.000 0.543 112 Y N 0.988 121.275 120.300 -0.022 0.000 4.272 112 Y HA -0.255 4.282 4.550 -0.021 0.000 0.232 112 Y C 1.257 177.128 175.900 -0.048 0.000 1.149 112 Y CA 0.557 58.647 58.100 -0.017 0.000 1.961 112 Y CB -3.132 35.336 38.460 0.014 0.000 1.611 112 Y HN 0.613 nan 8.280 nan 0.000 0.682 113 T N -4.454 110.097 114.554 -0.005 0.000 3.174 113 T HA 0.667 5.005 4.350 -0.021 0.000 0.269 113 T C 1.518 176.203 174.700 -0.025 0.000 1.017 113 T CA 0.200 62.218 62.100 -0.136 0.000 0.899 113 T CB 0.525 69.044 68.868 -0.581 0.000 1.077 113 T HN 0.492 nan 8.240 nan 0.000 0.552 114 A N 1.390 124.254 122.820 0.074 0.000 2.121 114 A HA 0.531 4.838 4.320 -0.021 0.000 0.218 114 A C 1.905 179.570 177.584 0.134 0.000 1.154 114 A CA 0.694 52.761 52.037 0.049 0.000 0.679 114 A CB -0.884 18.137 19.000 0.036 0.000 0.795 114 A HN 1.484 nan 8.150 nan 0.000 0.458 115 G N -3.230 105.726 108.800 0.260 0.000 2.189 115 G HA2 0.402 4.349 3.960 -0.021 0.000 0.113 115 G HA3 0.402 4.349 3.960 -0.021 0.000 0.113 115 G C 0.972 176.102 174.900 0.384 0.000 1.038 115 G CA 0.340 45.674 45.100 0.390 0.000 0.704 115 G HN 2.001 nan 8.290 nan 0.000 0.490 116 G N -0.894 108.165 108.800 0.431 0.000 2.145 116 G HA2 -0.075 3.873 3.960 -0.021 0.000 0.176 116 G HA3 -0.075 3.873 3.960 -0.021 0.000 0.176 116 G C 0.400 175.490 174.900 0.316 0.000 1.013 116 G CA -0.039 45.171 45.100 0.184 0.000 0.689 116 G HN 1.220 nan 8.290 nan 0.000 0.506 117 L N 1.813 123.097 121.223 0.101 0.000 2.514 117 L HA 0.266 4.594 4.340 -0.021 0.000 0.280 117 L C -0.921 175.950 176.870 0.000 0.000 1.223 117 L CA -1.237 53.423 54.840 -0.300 0.000 0.864 117 L CB 0.478 42.292 42.059 -0.408 0.000 1.118 117 L HN 0.100 nan 8.230 nan 0.000 0.494 118 P HA -0.001 nan 4.420 nan 0.000 0.276 118 P C 0.466 177.822 177.300 0.093 0.000 1.244 118 P CA -0.580 62.590 63.100 0.117 0.000 0.801 118 P CB 1.123 32.931 31.700 0.181 0.000 1.006 119 L N 1.527 122.799 121.223 0.081 0.000 2.013 119 L HA -0.153 4.175 4.340 -0.021 0.000 0.212 119 L C 0.790 177.685 176.870 0.041 0.000 1.073 119 L CA 2.133 57.005 54.840 0.054 0.000 0.753 119 L CB -0.932 41.172 42.059 0.075 0.000 0.890 119 L HN 0.432 nan 8.230 nan 0.000 0.432 120 Q N -0.875 118.950 119.800 0.041 0.000 2.312 120 Q HA 0.486 4.813 4.340 -0.021 0.000 0.263 120 Q C -0.832 175.143 176.000 -0.042 0.000 0.995 120 Q CA -0.786 55.022 55.803 0.007 0.000 0.853 120 Q CB 2.386 31.118 28.738 -0.010 0.000 1.300 120 Q HN -0.018 nan 8.270 nan 0.000 0.448 121 V N 3.957 123.810 119.914 -0.101 0.000 2.572 121 V HA 0.154 4.261 4.120 -0.021 0.000 0.291 121 V C -2.002 173.901 176.094 -0.318 0.000 1.039 121 V CA -1.339 60.745 62.300 -0.359 0.000 1.055 121 V CB 0.295 31.945 31.823 -0.288 0.000 0.969 121 V HN 0.676 nan 8.190 nan 0.000 0.482 122 P HA 0.045 nan 4.420 nan 0.000 0.266 122 P C 0.594 177.792 177.300 -0.170 0.000 1.195 122 P CA -0.034 62.924 63.100 -0.236 0.000 0.768 122 P CB 0.517 32.082 31.700 -0.225 0.000 0.838 123 D N 2.138 122.486 120.400 -0.087 0.000 2.182 123 D HA -0.197 4.430 4.640 -0.021 0.000 0.201 123 D C 1.443 177.713 176.300 -0.050 0.000 0.986 123 D CA 1.145 55.115 54.000 -0.051 0.000 0.847 123 D CB 0.052 40.838 40.800 -0.023 0.000 0.942 123 D HN 0.478 nan 8.370 nan 0.000 0.467 124 E N -0.052 120.115 120.200 -0.055 0.000 2.418 124 E HA -0.058 4.280 4.350 -0.021 0.000 0.197 124 E C 0.408 176.982 176.600 -0.043 0.000 1.026 124 E CA 0.082 56.461 56.400 -0.035 0.000 0.862 124 E CB -0.173 29.515 29.700 -0.019 0.000 0.799 124 E HN 0.066 nan 8.360 nan 0.000 0.518 125 V N 1.948 121.808 119.914 -0.091 0.000 2.432 125 V HA 0.112 4.220 4.120 -0.021 0.000 0.271 125 V C 0.679 176.740 176.094 -0.055 0.000 1.046 125 V CA 0.064 62.310 62.300 -0.090 0.000 0.945 125 V CB 1.067 32.756 31.823 -0.222 0.000 0.992 125 V HN 0.119 nan 8.190 nan 0.000 0.471 126 K N 2.030 122.421 120.400 -0.015 0.000 2.638 126 K HA 0.186 4.493 4.320 -0.021 0.000 0.207 126 K C 0.901 177.509 176.600 0.012 0.000 1.429 126 K CA 0.263 56.547 56.287 -0.006 0.000 0.957 126 K CB 0.184 32.683 32.500 -0.001 0.000 1.733 126 K HN 0.677 nan 8.250 nan 0.000 0.474 127 S N 0.920 116.637 115.700 0.028 0.000 2.608 127 S HA 0.016 4.473 4.470 -0.021 0.000 0.261 127 S C 1.348 175.989 174.600 0.069 0.000 1.314 127 S CA -0.049 58.175 58.200 0.039 0.000 0.992 127 S CB 1.334 64.558 63.200 0.041 0.000 0.935 127 S HN 0.308 nan 8.310 nan 0.000 0.564 128 S N 0.876 116.617 115.700 0.068 0.000 2.383 128 S HA -0.198 4.260 4.470 -0.021 0.000 0.229 128 S C 1.968 176.681 174.600 0.189 0.000 1.030 128 S CA 1.363 59.630 58.200 0.111 0.000 1.002 128 S CB -1.381 61.864 63.200 0.076 0.000 0.829 128 S HN 1.073 nan 8.310 nan 0.000 0.467 129 S N 1.850 117.632 115.700 0.136 0.000 2.387 129 S HA -0.085 4.372 4.470 -0.021 0.000 0.226 129 S C 1.452 176.133 174.600 0.136 0.000 1.026 129 S CA 0.916 59.196 58.200 0.134 0.000 0.972 129 S CB -0.666 62.587 63.200 0.087 0.000 0.814 129 S HN 0.415 nan 8.310 nan 0.000 0.477 130 D N 1.825 122.295 120.400 0.116 0.000 2.123 130 D HA -0.008 4.619 4.640 -0.021 0.000 0.196 130 D C 1.958 178.360 176.300 0.170 0.000 0.992 130 D CA 0.922 54.987 54.000 0.109 0.000 0.833 130 D CB -0.415 40.422 40.800 0.062 0.000 0.954 130 D HN 0.338 nan 8.370 nan 0.000 0.455 131 L N 0.058 121.417 121.223 0.227 0.000 2.027 131 L HA -0.141 4.187 4.340 -0.021 0.000 0.206 131 L C 2.368 179.560 176.870 0.536 0.000 1.074 131 L CA 0.503 55.568 54.840 0.376 0.000 0.745 131 L CB -0.237 42.077 42.059 0.425 0.000 0.898 131 L HN 0.097 nan 8.230 nan 0.000 0.433 132 L N 0.282 121.783 121.223 0.464 0.000 2.013 132 L HA -0.270 4.057 4.340 -0.021 0.000 0.212 132 L C 2.703 179.618 176.870 0.075 0.000 1.073 132 L CA 1.842 56.773 54.840 0.151 0.000 0.753 132 L CB -0.629 41.476 42.059 0.078 0.000 0.890 132 L HN 0.136 nan 8.230 nan 0.000 0.432 133 R N -1.535 119.040 120.500 0.126 0.000 2.083 133 R HA -0.261 4.066 4.340 -0.021 0.000 0.237 133 R C 2.359 178.749 176.300 0.149 0.000 1.137 133 R CA 2.084 58.248 56.100 0.107 0.000 0.951 133 R CB -0.657 29.705 30.300 0.104 0.000 0.851 133 R HN 0.454 nan 8.270 nan 0.000 0.434 134 F N 0.281 120.244 119.950 0.023 0.000 2.069 134 F HA -0.254 4.262 4.527 -0.019 0.000 0.298 134 F C 1.517 177.325 175.800 0.013 0.000 1.113 134 F CA 1.616 59.590 58.000 -0.043 0.000 1.214 134 F CB -0.643 38.244 39.000 -0.188 0.000 0.978 134 F HN 0.038 nan 8.300 nan 0.000 0.474 135 Y N 0.479 120.769 120.300 -0.018 0.000 2.293 135 Y HA -0.157 4.381 4.550 -0.021 0.000 0.291 135 Y C 2.635 178.682 175.900 0.246 0.000 1.137 135 Y CA 1.448 59.559 58.100 0.018 0.000 1.202 135 Y CB -0.869 37.586 38.460 -0.008 0.000 0.990 135 Y HN 0.150 nan 8.280 nan 0.000 0.537 136 Q N 0.116 120.028 119.800 0.186 0.000 2.079 136 Q HA -0.174 4.153 4.340 -0.021 0.000 0.200 136 Q C 1.514 177.624 176.000 0.183 0.000 0.974 136 Q CA 1.496 57.398 55.803 0.166 0.000 0.840 136 Q CB -0.561 28.186 28.738 0.015 0.000 0.898 136 Q HN 0.661 nan 8.270 nan 0.000 0.430 137 N N -0.596 118.172 118.700 0.113 0.000 2.457 137 N HA -0.083 4.644 4.740 -0.021 0.000 0.180 137 N C 0.101 175.636 175.510 0.042 0.000 1.050 137 N CA -0.300 52.787 53.050 0.062 0.000 0.906 137 N CB 0.049 38.568 38.487 0.054 0.000 0.968 137 N HN 0.182 nan 8.380 nan 0.000 0.445 138 W N 2.852 124.067 121.300 -0.140 0.000 2.264 138 W HA 0.048 4.696 4.660 -0.021 0.000 0.331 138 W C -0.619 175.795 176.519 -0.175 0.000 1.364 138 W CA -0.161 57.054 57.345 -0.217 0.000 1.253 138 W CB 0.549 29.822 29.460 -0.311 0.000 1.215 138 W HN -0.052 nan 8.180 nan 0.000 0.561 139 Q N 8.591 127.832 119.800 -0.932 0.000 2.368 139 Q HA 0.287 4.614 4.340 -0.021 0.000 0.263 139 Q C -2.076 173.087 176.000 -1.396 0.000 1.009 139 Q CA -2.113 53.091 55.803 -0.998 0.000 0.818 139 Q CB 1.088 29.519 28.738 -0.511 0.000 1.239 139 Q HN 0.381 nan 8.270 nan 0.000 0.464 140 P HA 0.047 nan 4.420 nan 0.000 0.268 140 P C -0.055 176.819 177.300 -0.709 0.000 1.205 140 P CA 0.092 62.492 63.100 -1.166 0.000 0.771 140 P CB 0.953 32.103 31.700 -0.916 0.000 0.858 141 A N 3.065 125.433 122.820 -0.753 0.000 2.072 141 A HA 0.085 4.393 4.320 -0.021 0.000 0.216 141 A C 0.324 177.466 177.584 -0.737 0.000 1.156 141 A CA 0.656 52.150 52.037 -0.905 0.000 0.701 141 A CB -0.222 17.881 19.000 -1.495 0.000 0.816 141 A HN 0.579 nan 8.150 nan 0.000 0.458 142 W N -2.414 118.822 121.300 -0.107 0.000 3.083 142 W HA 0.666 5.313 4.660 -0.021 0.000 0.333 142 W C 0.052 176.505 176.519 -0.111 0.000 1.217 142 W CA -1.490 55.802 57.345 -0.087 0.000 1.170 142 W CB 0.855 30.282 29.460 -0.055 0.000 1.437 142 W HN 0.137 nan 8.180 nan 0.000 0.557 143 A N 2.813 125.718 122.820 0.141 0.000 2.466 143 A HA 0.469 4.777 4.320 -0.021 0.000 0.238 143 A C -2.164 175.424 177.584 0.007 0.000 1.074 143 A CA -0.689 51.368 52.037 0.034 0.000 0.774 143 A CB -0.812 18.206 19.000 0.031 0.000 1.015 143 A HN 0.183 nan 8.150 nan 0.000 0.498 144 P HA 0.268 nan 4.420 nan 0.000 0.266 144 P C 0.809 177.971 177.300 -0.231 0.000 1.195 144 P CA 1.661 64.570 63.100 -0.317 0.000 0.768 144 P CB 0.481 31.887 31.700 -0.490 0.000 0.838 145 G N 1.777 110.411 108.800 -0.276 0.000 2.198 145 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.260 145 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.260 145 G C 0.658 175.527 174.900 -0.051 0.000 1.025 145 G CA 0.731 45.823 45.100 -0.013 0.000 0.769 145 G HN 0.692 nan 8.290 nan 0.000 0.507 146 T N -4.786 109.690 114.554 -0.129 0.000 2.987 146 T HA 0.451 4.788 4.350 -0.021 0.000 0.248 146 T C 0.677 175.233 174.700 -0.240 0.000 0.997 146 T CA 0.907 62.943 62.100 -0.107 0.000 1.013 146 T CB 0.622 69.460 68.868 -0.050 0.000 1.077 146 T HN 0.459 nan 8.240 nan 0.000 0.483 147 Q N 0.424 120.034 119.800 -0.316 0.000 2.389 147 Q HA 0.497 4.825 4.340 -0.021 0.000 0.277 147 Q C -1.496 174.324 176.000 -0.300 0.000 1.082 147 Q CA -0.813 54.718 55.803 -0.453 0.000 0.810 147 Q CB 3.309 31.430 28.738 -1.029 0.000 1.374 147 Q HN 0.238 nan 8.270 nan 0.000 0.422 148 R N 1.986 122.343 120.500 -0.238 0.000 2.312 148 R HA 0.523 4.851 4.340 -0.021 0.000 0.311 148 R C -1.505 174.810 176.300 0.025 0.000 1.004 148 R CA -0.506 55.551 56.100 -0.071 0.000 0.902 148 R CB 0.623 30.907 30.300 -0.028 0.000 1.073 148 R HN 0.445 nan 8.270 nan 0.000 0.457 149 L N 5.834 127.151 121.223 0.156 0.000 2.457 149 L HA 0.265 4.593 4.340 -0.021 0.000 0.266 149 L C -1.475 175.457 176.870 0.104 0.000 0.979 149 L CA -0.718 54.234 54.840 0.185 0.000 0.857 149 L CB 1.100 43.370 42.059 0.351 0.000 1.213 149 L HN 0.632 nan 8.230 nan 0.000 0.418 150 Y N 4.772 124.958 120.300 -0.190 0.000 2.717 150 Y HA 0.396 4.933 4.550 -0.022 0.000 0.330 150 Y C 0.031 175.750 175.900 -0.301 0.000 1.217 150 Y CA 0.944 58.694 58.100 -0.583 0.000 1.506 150 Y CB 0.506 38.686 38.460 -0.465 0.000 1.268 150 Y HN 0.829 nan 8.280 nan 0.000 0.561 151 A N 5.561 127.955 122.820 -0.710 0.000 2.491 151 A HA 0.294 4.601 4.320 -0.021 0.000 0.293 151 A C -0.135 177.362 177.584 -0.147 0.000 1.047 151 A CA -0.918 50.983 52.037 -0.227 0.000 0.735 151 A CB 0.844 19.858 19.000 0.025 0.000 1.281 151 A HN 0.796 nan 8.150 nan 0.000 0.398 152 N N 1.098 119.748 118.700 -0.084 0.000 2.244 152 N HA -0.140 4.587 4.740 -0.021 0.000 0.183 152 N C 1.989 177.569 175.510 0.116 0.000 1.016 152 N CA 1.921 54.995 53.050 0.040 0.000 0.866 152 N CB -0.075 38.479 38.487 0.112 0.000 0.980 152 N HN 0.821 nan 8.380 nan 0.000 0.430 153 S N -1.287 114.499 115.700 0.143 0.000 2.515 153 S HA 0.048 4.505 4.470 -0.021 0.000 0.231 153 S C 1.978 176.760 174.600 0.302 0.000 0.987 153 S CA 0.874 59.238 58.200 0.273 0.000 0.936 153 S CB -0.004 63.389 63.200 0.321 0.000 0.766 153 S HN 0.183 nan 8.310 nan 0.000 0.528 154 S N 1.121 116.936 115.700 0.192 0.000 2.370 154 S HA 0.271 4.729 4.470 -0.021 0.000 0.214 154 S C 1.607 176.290 174.600 0.139 0.000 1.033 154 S CA 0.408 58.707 58.200 0.165 0.000 0.941 154 S CB -0.516 62.795 63.200 0.186 0.000 0.886 154 S HN 0.562 nan 8.310 nan 0.000 0.521 155 I N 1.215 121.864 120.570 0.131 0.000 2.546 155 I HA 0.026 4.184 4.170 -0.021 0.000 0.255 155 I C 2.066 178.263 176.117 0.132 0.000 1.163 155 I CA 1.102 62.460 61.300 0.096 0.000 1.457 155 I CB -0.549 37.485 38.000 0.057 0.000 1.092 155 I HN 0.479 nan 8.210 nan 0.000 0.434 156 G N 1.015 109.867 108.800 0.086 0.000 2.402 156 G HA2 -0.276 3.672 3.960 -0.021 0.000 0.216 156 G HA3 -0.276 3.672 3.960 -0.021 0.000 0.216 156 G C 1.521 176.394 174.900 -0.046 0.000 1.162 156 G CA 0.730 45.823 45.100 -0.013 0.000 0.777 156 G HN 0.376 nan 8.290 nan 0.000 0.539 157 L N -0.155 121.092 121.223 0.039 0.000 2.056 157 L HA 0.152 4.480 4.340 -0.021 0.000 0.207 157 L C 2.421 179.254 176.870 -0.061 0.000 1.078 157 L CA 1.457 56.260 54.840 -0.061 0.000 0.749 157 L CB -0.785 41.185 42.059 -0.148 0.000 0.901 157 L HN 0.228 nan 8.230 nan 0.000 0.433 158 F N 0.492 120.386 119.950 -0.093 0.000 2.091 158 F HA -0.154 4.361 4.527 -0.021 0.000 0.299 158 F C 2.158 177.902 175.800 -0.094 0.000 1.103 158 F CA 1.992 59.939 58.000 -0.088 0.000 1.228 158 F CB -1.027 37.929 39.000 -0.073 0.000 0.984 158 F HN 0.126 nan 8.300 nan 0.000 0.477 159 G N -0.490 108.195 108.800 -0.193 0.000 2.418 159 G HA2 -0.187 3.760 3.960 -0.021 0.000 0.217 159 G HA3 -0.187 3.760 3.960 -0.021 0.000 0.217 159 G C 1.811 176.570 174.900 -0.235 0.000 1.158 159 G CA 0.849 45.810 45.100 -0.232 0.000 0.771 159 G HN 0.666 nan 8.290 nan 0.000 0.545 160 A N 0.504 123.135 122.820 -0.316 0.000 1.933 160 A HA 0.119 4.427 4.320 -0.021 0.000 0.218 160 A C 2.414 179.823 177.584 -0.293 0.000 1.175 160 A CA 1.213 53.080 52.037 -0.285 0.000 0.628 160 A CB -0.337 18.462 19.000 -0.336 0.000 0.814 160 A HN 0.357 nan 8.150 nan 0.000 0.444 161 L N -1.056 119.961 121.223 -0.344 0.000 2.179 161 L HA -0.085 4.242 4.340 -0.021 0.000 0.208 161 L C 3.015 179.609 176.870 -0.459 0.000 1.096 161 L CA 0.806 55.437 54.840 -0.348 0.000 0.779 161 L CB -0.575 41.331 42.059 -0.255 0.000 0.922 161 L HN 0.419 nan 8.230 nan 0.000 0.443 162 A N 0.357 122.840 122.820 -0.561 0.000 1.972 162 A HA -0.141 4.166 4.320 -0.021 0.000 0.219 162 A C 2.079 179.431 177.584 -0.386 0.000 1.169 162 A CA 1.830 53.504 52.037 -0.606 0.000 0.635 162 A CB -0.678 17.822 19.000 -0.832 0.000 0.810 162 A HN 0.353 nan 8.150 nan 0.000 0.446 163 V N -3.592 116.162 119.914 -0.268 0.000 3.649 163 V HA 0.146 4.254 4.120 -0.021 0.000 0.275 163 V C 1.552 177.552 176.094 -0.157 0.000 1.281 163 V CA 0.976 63.162 62.300 -0.190 0.000 1.143 163 V CB -0.457 31.283 31.823 -0.138 0.000 0.892 163 V HN 0.403 nan 8.190 nan 0.000 0.441 164 K N 1.291 121.585 120.400 -0.176 0.000 2.026 164 K HA -0.027 4.280 4.320 -0.021 0.000 0.208 164 K C -0.109 176.463 176.600 -0.047 0.000 1.048 164 K CA 2.012 58.238 56.287 -0.101 0.000 0.929 164 K CB -1.213 31.245 32.500 -0.070 0.000 0.713 164 K HN 0.482 nan 8.250 nan 0.000 0.439 165 P HA -0.147 nan 4.420 nan 0.000 0.218 165 P C 1.307 178.592 177.300 -0.024 0.000 1.149 165 P CA 1.363 64.470 63.100 0.012 0.000 0.817 165 P CB 0.005 31.733 31.700 0.047 0.000 0.785 166 S N -1.103 114.562 115.700 -0.059 0.000 2.419 166 S HA -0.031 4.426 4.470 -0.021 0.000 0.233 166 S C 1.946 176.511 174.600 -0.058 0.000 1.016 166 S CA 1.338 59.499 58.200 -0.066 0.000 0.974 166 S CB -1.606 61.535 63.200 -0.098 0.000 0.786 166 S HN 0.309 nan 8.310 nan 0.000 0.492 167 G N 0.516 109.283 108.800 -0.055 0.000 2.205 167 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.261 167 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.261 167 G C 0.016 174.880 174.900 -0.060 0.000 0.980 167 G CA 0.504 45.574 45.100 -0.049 0.000 0.632 167 G HN 0.597 nan 8.290 nan 0.000 0.533 168 L N 1.674 122.851 121.223 -0.078 0.000 2.399 168 L HA 0.586 4.913 4.340 -0.021 0.000 0.266 168 L C 1.515 178.334 176.870 -0.085 0.000 1.114 168 L CA -0.233 54.555 54.840 -0.087 0.000 0.804 168 L CB 1.343 43.332 42.059 -0.116 0.000 1.146 168 L HN 0.402 nan 8.230 nan 0.000 0.451 169 S N 0.537 116.192 115.700 -0.075 0.000 2.576 169 S HA -0.003 4.455 4.470 -0.021 0.000 0.272 169 S C 0.901 175.465 174.600 -0.060 0.000 1.352 169 S CA -0.310 57.860 58.200 -0.050 0.000 1.021 169 S CB 0.374 63.550 63.200 -0.040 0.000 0.887 169 S HN 0.549 nan 8.310 nan 0.000 0.542 170 F N 1.401 121.259 119.950 -0.154 0.000 2.091 170 F HA -0.122 4.393 4.527 -0.021 0.000 0.299 170 F C 2.479 178.167 175.800 -0.187 0.000 1.103 170 F CA 2.330 60.223 58.000 -0.178 0.000 1.228 170 F CB -0.398 38.495 39.000 -0.179 0.000 0.984 170 F HN 0.949 nan 8.300 nan 0.000 0.477 171 E N -0.101 120.074 120.200 -0.042 0.000 2.051 171 E HA -0.296 4.041 4.350 -0.021 0.000 0.192 171 E C 2.252 178.709 176.600 -0.238 0.000 0.991 171 E CA 1.587 57.909 56.400 -0.130 0.000 0.799 171 E CB -0.295 29.393 29.700 -0.021 0.000 0.748 171 E HN 0.736 nan 8.360 nan 0.000 0.449 172 Q N -0.092 119.604 119.800 -0.175 0.000 2.167 172 Q HA -0.097 4.231 4.340 -0.021 0.000 0.202 172 Q C 2.140 177.993 176.000 -0.245 0.000 0.970 172 Q CA 1.232 56.932 55.803 -0.172 0.000 0.855 172 Q CB -0.270 28.402 28.738 -0.110 0.000 0.911 172 Q HN 0.230 nan 8.270 nan 0.000 0.438 173 A N 1.423 124.058 122.820 -0.308 0.000 1.877 173 A HA -0.182 4.125 4.320 -0.021 0.000 0.216 173 A C 2.168 179.471 177.584 -0.469 0.000 1.186 173 A CA 1.715 53.542 52.037 -0.350 0.000 0.620 173 A CB -0.556 18.220 19.000 -0.374 0.000 0.822 173 A HN 0.414 nan 8.150 nan 0.000 0.443 174 M N -0.021 119.164 119.600 -0.691 0.000 2.080 174 M HA -0.219 4.248 4.480 -0.021 0.000 0.260 174 M C 2.167 177.912 176.300 -0.924 0.000 1.068 174 M CA 2.092 56.853 55.300 -0.898 0.000 1.109 174 M CB -0.620 31.299 32.600 -1.135 0.000 1.342 174 M HN 0.544 nan 8.290 nan 0.000 0.405 175 Q N -1.092 118.313 119.800 -0.658 0.000 2.030 175 Q HA -0.182 4.146 4.340 -0.021 0.000 0.204 175 Q C 1.996 177.868 176.000 -0.215 0.000 0.986 175 Q CA 2.473 58.068 55.803 -0.347 0.000 0.843 175 Q CB -0.680 27.975 28.738 -0.138 0.000 0.904 175 Q HN 0.773 nan 8.270 nan 0.000 0.420 176 T N -1.711 112.723 114.554 -0.201 0.000 2.985 176 T HA -0.001 4.337 4.350 -0.021 0.000 0.266 176 T C 1.693 176.321 174.700 -0.120 0.000 1.076 176 T CA 0.636 62.660 62.100 -0.128 0.000 1.135 176 T CB 0.044 68.844 68.868 -0.112 0.000 0.890 176 T HN 0.149 nan 8.240 nan 0.000 0.480 177 R N -0.181 120.217 120.500 -0.169 0.000 2.282 177 R HA 0.392 4.719 4.340 -0.021 0.000 0.195 177 R C 1.532 177.784 176.300 -0.079 0.000 0.909 177 R CA 0.226 56.254 56.100 -0.120 0.000 1.039 177 R CB 0.493 30.709 30.300 -0.140 0.000 1.015 177 R HN 0.304 nan 8.270 nan 0.000 0.513 178 V N -0.917 118.922 119.914 -0.125 0.000 3.054 178 V HA 0.036 4.143 4.120 -0.021 0.000 0.227 178 V C 1.384 177.566 176.094 0.146 0.000 1.252 178 V CA 0.467 62.775 62.300 0.013 0.000 1.279 178 V CB -0.263 31.544 31.823 -0.027 0.000 1.118 178 V HN -0.021 nan 8.190 nan 0.000 0.504 179 F N 1.437 121.329 119.950 -0.095 0.000 2.075 179 F HA -0.113 4.401 4.527 -0.021 0.000 0.297 179 F C 2.609 178.337 175.800 -0.119 0.000 1.113 179 F CA 1.506 59.414 58.000 -0.153 0.000 1.218 179 F CB -1.174 37.655 39.000 -0.286 0.000 0.984 179 F HN 0.182 nan 8.300 nan 0.000 0.472 180 Q N -0.225 119.625 119.800 0.083 0.000 2.050 180 Q HA -0.155 4.172 4.340 -0.021 0.000 0.202 180 Q C -0.343 175.668 176.000 0.019 0.000 0.980 180 Q CA 1.893 57.704 55.803 0.013 0.000 0.840 180 Q CB -1.425 27.303 28.738 -0.017 0.000 0.898 180 Q HN 0.249 nan 8.270 nan 0.000 0.424 181 P HA -0.148 nan 4.420 nan 0.000 0.218 181 P C 0.629 177.961 177.300 0.053 0.000 1.148 181 P CA 1.214 64.333 63.100 0.032 0.000 0.822 181 P CB 0.046 31.766 31.700 0.033 0.000 0.784 182 L N -1.349 119.932 121.223 0.096 0.000 2.592 182 L HA 0.145 4.473 4.340 -0.021 0.000 0.227 182 L C 0.445 177.359 176.870 0.075 0.000 1.127 182 L CA 0.133 55.043 54.840 0.116 0.000 0.884 182 L CB -0.636 41.563 42.059 0.233 0.000 1.065 182 L HN -0.034 nan 8.230 nan 0.000 0.457 183 K N 0.796 121.216 120.400 0.035 0.000 3.117 183 K HA -0.167 4.140 4.320 -0.021 0.000 0.269 183 K C -0.263 176.315 176.600 -0.037 0.000 1.098 183 K CA 0.403 56.687 56.287 -0.006 0.000 0.785 183 K CB -1.816 30.687 32.500 0.005 0.000 1.242 183 K HN 0.332 nan 8.250 nan 0.000 0.491 184 L N 1.375 122.553 121.223 -0.074 0.000 2.389 184 L HA 0.144 4.471 4.340 -0.021 0.000 0.265 184 L C 0.989 177.613 176.870 -0.410 0.000 1.167 184 L CA -0.449 54.266 54.840 -0.208 0.000 1.045 184 L CB 0.119 42.023 42.059 -0.259 0.000 1.351 184 L HN 0.159 nan 8.230 nan 0.000 0.419 185 N N 0.038 118.527 118.700 -0.352 0.000 2.336 185 N HA -0.001 4.727 4.740 -0.021 0.000 0.189 185 N C 0.277 175.160 175.510 -1.045 0.000 1.113 185 N CA 0.462 53.168 53.050 -0.573 0.000 0.858 185 N CB 0.284 38.541 38.487 -0.383 0.000 0.970 185 N HN 0.565 nan 8.380 nan 0.000 0.471 186 H N -1.225 117.486 119.070 -0.597 0.000 2.587 186 H HA 0.329 4.872 4.556 -0.021 0.000 0.245 186 H C -0.638 174.148 175.328 -0.902 0.000 1.238 186 H CA -0.170 55.537 56.048 -0.569 0.000 0.963 186 H CB 0.429 30.113 29.762 -0.129 0.000 1.904 186 H HN -0.190 nan 8.280 nan 0.000 0.584 187 T N 0.409 114.083 114.554 -1.467 0.000 2.848 187 T HA 0.397 4.735 4.350 -0.021 0.000 0.285 187 T C -1.081 172.659 174.700 -1.600 0.000 0.995 187 T CA -0.651 60.610 62.100 -1.398 0.000 0.970 187 T CB 1.191 69.161 68.868 -1.497 0.000 0.976 187 T HN 0.290 nan 8.240 nan 0.000 0.441 188 W N 1.724 122.696 121.300 -0.547 0.000 3.127 188 W HA 0.564 5.213 4.660 -0.019 0.000 0.330 188 W C 0.469 176.869 176.519 -0.198 0.000 1.187 188 W CA -0.860 56.314 57.345 -0.284 0.000 1.198 188 W CB 1.045 30.335 29.460 -0.283 0.000 1.408 188 W HN 0.473 nan 8.180 nan 0.000 0.529 189 I N 1.418 122.096 120.570 0.181 0.000 2.731 189 I HA -0.015 4.142 4.170 -0.021 0.000 0.260 189 I C 0.295 176.416 176.117 0.007 0.000 1.138 189 I CA 0.769 62.109 61.300 0.067 0.000 1.461 189 I CB -0.008 38.042 38.000 0.084 0.000 1.128 189 I HN 0.303 nan 8.210 nan 0.000 0.438 190 N N 1.200 119.915 118.700 0.025 0.000 2.443 190 N HA 0.253 4.981 4.740 -0.021 0.000 0.269 190 N C -0.857 174.546 175.510 -0.178 0.000 0.985 190 N CA -0.251 52.756 53.050 -0.071 0.000 0.921 190 N CB 2.786 41.239 38.487 -0.058 0.000 1.195 190 N HN -0.218 nan 8.380 nan 0.000 0.492 191 V N 4.353 124.071 119.914 -0.326 0.000 2.446 191 V HA 0.134 4.241 4.120 -0.021 0.000 0.276 191 V C -1.748 174.009 176.094 -0.562 0.000 1.030 191 V CA -0.952 60.986 62.300 -0.604 0.000 1.033 191 V CB 0.214 31.622 31.823 -0.692 0.000 0.993 191 V HN 0.478 nan 8.190 nan 0.000 0.477 192 P HA 0.222 nan 4.420 nan 0.000 0.272 192 P C -2.051 175.021 177.300 -0.380 0.000 1.223 192 P CA -1.496 61.280 63.100 -0.540 0.000 0.784 192 P CB 0.133 31.426 31.700 -0.678 0.000 0.923 193 P HA -0.254 nan 4.420 nan 0.000 0.216 193 P C 1.222 178.435 177.300 -0.146 0.000 1.154 193 P CA 2.083 65.093 63.100 -0.151 0.000 0.865 193 P CB -0.376 31.262 31.700 -0.103 0.000 0.789 194 A N -0.205 122.513 122.820 -0.169 0.000 2.024 194 A HA -0.187 4.120 4.320 -0.021 0.000 0.220 194 A C 1.837 179.346 177.584 -0.125 0.000 1.164 194 A CA 1.510 53.473 52.037 -0.124 0.000 0.643 194 A CB -0.741 18.192 19.000 -0.112 0.000 0.806 194 A HN 0.142 nan 8.150 nan 0.000 0.451 195 E N -0.390 119.674 120.200 -0.227 0.000 2.481 195 E HA 0.021 4.359 4.350 -0.021 0.000 0.198 195 E C 1.213 177.733 176.600 -0.133 0.000 1.027 195 E CA 0.122 56.412 56.400 -0.183 0.000 0.900 195 E CB -0.134 29.340 29.700 -0.376 0.000 0.993 195 E HN 0.747 nan 8.360 nan 0.000 0.482 196 E N 1.572 121.701 120.200 -0.117 0.000 2.160 196 E HA -0.220 4.118 4.350 -0.021 0.000 0.195 196 E C 1.915 178.532 176.600 0.028 0.000 0.991 196 E CA 1.316 57.700 56.400 -0.028 0.000 0.810 196 E CB -0.172 29.519 29.700 -0.015 0.000 0.742 196 E HN 0.285 nan 8.360 nan 0.000 0.466 197 K N 0.446 120.858 120.400 0.020 0.000 2.281 197 K HA -0.120 4.188 4.320 -0.021 0.000 0.203 197 K C 1.257 177.889 176.600 0.053 0.000 1.046 197 K CA 1.274 57.588 56.287 0.045 0.000 0.938 197 K CB 0.024 32.544 32.500 0.034 0.000 0.737 197 K HN 0.001 nan 8.250 nan 0.000 0.458 198 N N -0.250 118.476 118.700 0.043 0.000 2.236 198 N HA -0.043 4.684 4.740 -0.021 0.000 0.196 198 N C -0.778 174.774 175.510 0.070 0.000 1.114 198 N CA -0.024 53.054 53.050 0.046 0.000 0.859 198 N CB 0.265 38.775 38.487 0.038 0.000 0.982 198 N HN 0.162 nan 8.380 nan 0.000 0.493 199 Y N 2.994 123.225 120.300 -0.114 0.000 2.539 199 Y HA 0.397 4.937 4.550 -0.017 0.000 0.352 199 Y C 0.239 176.048 175.900 -0.152 0.000 1.004 199 Y CA -1.749 56.238 58.100 -0.189 0.000 1.278 199 Y CB -0.558 37.713 38.460 -0.316 0.000 1.136 199 Y HN -0.043 nan 8.280 nan 0.000 0.528 200 A N 5.930 128.811 122.820 0.102 0.000 2.507 200 A HA 0.078 4.385 4.320 -0.021 0.000 0.235 200 A C -0.519 177.090 177.584 0.041 0.000 1.070 200 A CA -0.238 51.835 52.037 0.060 0.000 0.768 200 A CB 0.094 19.075 19.000 -0.031 0.000 1.011 200 A HN 0.864 nan 8.150 nan 0.000 0.502 201 W N 0.651 121.976 121.300 0.041 0.000 2.261 201 W HA 0.478 5.135 4.660 -0.005 0.000 0.323 201 W C 0.938 177.157 176.519 -0.500 0.000 1.243 201 W CA 0.609 57.773 57.345 -0.301 0.000 1.210 201 W CB 1.031 30.159 29.460 -0.553 0.000 1.149 201 W HN 0.943 nan 8.180 nan 0.000 0.562 202 G N 1.446 110.026 108.800 -0.367 0.000 2.504 202 G HA2 0.461 4.409 3.960 -0.021 0.000 0.288 202 G HA3 0.461 4.409 3.960 -0.021 0.000 0.288 202 G C -2.090 172.396 174.900 -0.690 0.000 1.182 202 G CA -0.453 44.156 45.100 -0.818 0.000 0.894 202 G HN 0.425 nan 8.290 nan 0.000 0.521 203 Y N -0.499 119.709 120.300 -0.152 0.000 2.346 203 Y HA 0.533 5.068 4.550 -0.024 0.000 0.332 203 Y C 0.393 176.282 175.900 -0.017 0.000 0.985 203 Y CA -0.801 57.267 58.100 -0.053 0.000 1.112 203 Y CB 2.272 40.707 38.460 -0.041 0.000 1.170 203 Y HN 0.547 nan 8.280 nan 0.000 0.447 204 R N 2.111 122.669 120.500 0.097 0.000 2.502 204 R HA 0.549 4.877 4.340 -0.021 0.000 0.300 204 R C 0.092 176.434 176.300 0.069 0.000 0.984 204 R CA 0.498 56.645 56.100 0.078 0.000 0.882 204 R CB 1.116 31.449 30.300 0.055 0.000 1.180 204 R HN 0.866 nan 8.270 nan 0.000 0.444 205 E N 2.085 122.324 120.200 0.065 0.000 2.440 205 E HA -0.221 4.116 4.350 -0.021 0.000 0.246 205 E C 0.772 177.401 176.600 0.048 0.000 1.165 205 E CA 1.580 58.008 56.400 0.046 0.000 0.726 205 E CB -2.456 27.263 29.700 0.031 0.000 1.271 205 E HN 1.665 nan 8.360 nan 0.000 0.397 206 G N -1.746 107.101 108.800 0.079 0.000 2.184 206 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.264 206 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.264 206 G C 0.422 175.401 174.900 0.131 0.000 0.975 206 G CA 0.924 46.073 45.100 0.082 0.000 0.642 206 G HN 1.162 nan 8.290 nan 0.000 0.536 207 K N 0.629 121.089 120.400 0.100 0.000 2.156 207 K HA 0.696 5.004 4.320 -0.021 0.000 0.271 207 K C 0.393 176.952 176.600 -0.068 0.000 0.995 207 K CA -0.064 56.237 56.287 0.022 0.000 0.890 207 K CB 1.861 34.347 32.500 -0.024 0.000 1.073 207 K HN 0.452 nan 8.250 nan 0.000 0.454 208 A N 2.345 125.015 122.820 -0.249 0.000 2.409 208 A HA 0.396 4.704 4.320 -0.021 0.000 0.267 208 A C -0.051 177.347 177.584 -0.309 0.000 1.127 208 A CA -0.415 51.273 52.037 -0.583 0.000 0.795 208 A CB -0.171 18.286 19.000 -0.906 0.000 1.061 208 A HN 0.551 nan 8.150 nan 0.000 0.502 209 V N 1.065 120.914 119.914 -0.108 0.000 2.971 209 V HA 0.678 4.786 4.120 -0.021 0.000 0.309 209 V C -0.789 175.393 176.094 0.146 0.000 1.130 209 V CA -0.803 61.538 62.300 0.069 0.000 0.964 209 V CB 1.181 33.032 31.823 0.047 0.000 1.029 209 V HN 0.958 nan 8.190 nan 0.000 0.427 210 H N 1.014 120.213 119.070 0.216 0.000 2.621 210 H HA 0.687 5.233 4.556 -0.017 0.000 0.360 210 H C -0.372 175.046 175.328 0.150 0.000 1.163 210 H CA -0.977 55.130 56.048 0.098 0.000 1.194 210 H CB 2.286 31.958 29.762 -0.149 0.000 1.649 210 H HN 0.810 nan 8.280 nan 0.000 0.532 211 V N 2.389 122.494 119.914 0.320 0.000 2.694 211 V HA -0.034 4.074 4.120 -0.021 0.000 0.306 211 V C -0.150 176.067 176.094 0.205 0.000 1.054 211 V CA 0.450 62.896 62.300 0.243 0.000 1.161 211 V CB 0.659 32.632 31.823 0.250 0.000 0.916 211 V HN 0.749 nan 8.190 nan 0.000 0.490 212 S N 7.365 123.172 115.700 0.178 0.000 2.610 212 S HA 0.487 4.944 4.470 -0.021 0.000 0.273 212 S C -2.294 172.396 174.600 0.150 0.000 1.274 212 S CA -0.708 57.578 58.200 0.143 0.000 1.023 212 S CB 1.121 64.387 63.200 0.110 0.000 0.962 212 S HN 0.841 nan 8.310 nan 0.000 0.523 213 P HA 0.414 nan 4.420 nan 0.000 0.266 213 P C -0.171 177.176 177.300 0.079 0.000 1.195 213 P CA -0.040 63.100 63.100 0.067 0.000 0.768 213 P CB 0.342 32.063 31.700 0.035 0.000 0.838 214 G N 0.088 108.922 108.800 0.058 0.000 2.646 214 G HA2 0.563 4.510 3.960 -0.021 0.000 0.291 214 G HA3 0.563 4.510 3.960 -0.021 0.000 0.291 214 G C -1.453 173.441 174.900 -0.010 0.000 1.445 214 G CA -0.501 44.638 45.100 0.065 0.000 0.814 214 G HN 0.537 nan 8.290 nan 0.000 0.495 215 A N 0.284 123.092 122.820 -0.019 0.000 2.477 215 A HA 0.564 4.871 4.320 -0.021 0.000 0.246 215 A C 1.386 178.925 177.584 -0.075 0.000 1.078 215 A CA 0.430 52.436 52.037 -0.052 0.000 0.770 215 A CB -0.359 18.611 19.000 -0.050 0.000 1.011 215 A HN 1.754 nan 8.150 nan 0.000 0.494 216 L N 0.319 121.462 121.223 -0.133 0.000 4.179 216 L HA -0.330 3.998 4.340 -0.021 0.000 0.418 216 L C 1.290 177.948 176.870 -0.353 0.000 1.168 216 L CA 0.670 55.384 54.840 -0.210 0.000 0.972 216 L CB -1.870 40.128 42.059 -0.102 0.000 2.005 216 L HN 1.003 nan 8.230 nan 0.000 0.935 217 D N 0.552 120.685 120.400 -0.445 0.000 2.104 217 D HA -0.187 4.441 4.640 -0.021 0.000 0.194 217 D C 1.968 177.817 176.300 -0.751 0.000 0.994 217 D CA 1.618 55.048 54.000 -0.951 0.000 0.830 217 D CB -0.164 40.225 40.800 -0.685 0.000 0.959 217 D HN 0.457 nan 8.370 nan 0.000 0.452 218 A N 0.773 123.326 122.820 -0.444 0.000 1.917 218 A HA -0.243 4.064 4.320 -0.021 0.000 0.219 218 A C 2.138 179.496 177.584 -0.377 0.000 1.182 218 A CA 2.132 53.991 52.037 -0.297 0.000 0.633 218 A CB -0.718 18.187 19.000 -0.159 0.000 0.819 218 A HN 0.255 nan 8.150 nan 0.000 0.448 219 E N -0.543 119.245 120.200 -0.686 0.000 2.158 219 E HA 0.149 4.487 4.350 -0.021 0.000 0.191 219 E C 1.998 178.450 176.600 -0.246 0.000 0.982 219 E CA 1.216 57.157 56.400 -0.765 0.000 0.823 219 E CB -0.224 28.976 29.700 -0.833 0.000 0.766 219 E HN 0.596 nan 8.360 nan 0.000 0.468 220 A N -0.295 122.403 122.820 -0.204 0.000 2.035 220 A HA 0.100 4.408 4.320 -0.021 0.000 0.208 220 A C 0.614 178.311 177.584 0.188 0.000 1.206 220 A CA 0.460 52.518 52.037 0.035 0.000 0.773 220 A CB 0.012 19.099 19.000 0.145 0.000 0.878 220 A HN 0.398 nan 8.150 nan 0.000 0.469 221 Y N -3.898 116.415 120.300 0.021 0.000 3.023 221 Y HA 0.517 5.054 4.550 -0.022 0.000 0.233 221 Y C 0.855 176.768 175.900 0.022 0.000 0.994 221 Y CA -0.459 57.668 58.100 0.045 0.000 1.141 221 Y CB -0.378 38.117 38.460 0.057 0.000 1.242 221 Y HN -0.027 nan 8.280 nan 0.000 0.667 222 G N 0.486 109.230 108.800 -0.093 0.000 2.777 222 G HA2 0.240 4.187 3.960 -0.021 0.000 0.211 222 G HA3 0.240 4.187 3.960 -0.021 0.000 0.211 222 G C -0.015 174.855 174.900 -0.050 0.000 1.149 222 G CA 0.324 45.358 45.100 -0.110 0.000 0.785 222 G HN 0.167 nan 8.290 nan 0.000 0.536 223 V N 0.662 120.549 119.914 -0.044 0.000 2.481 223 V HA 0.468 4.576 4.120 -0.021 0.000 0.286 223 V C -0.467 175.535 176.094 -0.154 0.000 1.042 223 V CA -0.670 61.546 62.300 -0.140 0.000 0.928 223 V CB 1.552 33.198 31.823 -0.295 0.000 0.986 223 V HN 0.098 nan 8.190 nan 0.000 0.462 224 K N 2.402 122.678 120.400 -0.206 0.000 2.259 224 K HA 0.827 5.134 4.320 -0.021 0.000 0.252 224 K C -0.508 175.968 176.600 -0.206 0.000 0.936 224 K CA -0.236 55.926 56.287 -0.208 0.000 0.810 224 K CB 2.018 34.318 32.500 -0.335 0.000 1.143 224 K HN 0.704 nan 8.250 nan 0.000 0.427 225 S N -0.041 115.599 115.700 -0.100 0.000 2.615 225 S HA 0.583 5.040 4.470 -0.021 0.000 0.269 225 S C -1.227 173.422 174.600 0.081 0.000 1.161 225 S CA -0.729 57.407 58.200 -0.108 0.000 0.817 225 S CB 0.935 64.036 63.200 -0.165 0.000 1.131 225 S HN 0.695 nan 8.310 nan 0.000 0.467 226 T N 0.164 114.753 114.554 0.060 0.000 2.912 226 T HA 0.522 4.860 4.350 -0.021 0.000 0.280 226 T C 1.237 176.014 174.700 0.129 0.000 0.989 226 T CA -0.507 61.672 62.100 0.132 0.000 0.995 226 T CB 0.788 69.675 68.868 0.033 0.000 1.077 226 T HN 0.445 nan 8.240 nan 0.000 0.531 227 I N 0.673 121.327 120.570 0.140 0.000 2.493 227 I HA -0.017 4.141 4.170 -0.021 0.000 0.254 227 I C 2.312 178.507 176.117 0.131 0.000 1.160 227 I CA 1.381 62.767 61.300 0.143 0.000 1.445 227 I CB -0.590 37.510 38.000 0.167 0.000 1.086 227 I HN 0.821 nan 8.210 nan 0.000 0.433 228 E N 0.003 120.170 120.200 -0.056 0.000 2.047 228 E HA -0.217 4.120 4.350 -0.021 0.000 0.191 228 E C 1.691 178.345 176.600 0.089 0.000 0.987 228 E CA 1.458 57.823 56.400 -0.059 0.000 0.799 228 E CB -0.171 29.392 29.700 -0.228 0.000 0.752 228 E HN 0.459 nan 8.360 nan 0.000 0.449 229 D N 0.132 120.560 120.400 0.046 0.000 2.144 229 D HA -0.118 4.510 4.640 -0.021 0.000 0.199 229 D C 1.833 178.229 176.300 0.158 0.000 0.984 229 D CA 0.929 54.961 54.000 0.055 0.000 0.834 229 D CB 0.001 40.761 40.800 -0.066 0.000 0.955 229 D HN 0.072 nan 8.370 nan 0.000 0.465 230 M N 0.207 119.918 119.600 0.185 0.000 2.229 230 M HA 0.019 4.487 4.480 -0.021 0.000 0.264 230 M C 2.216 178.690 176.300 0.290 0.000 1.063 230 M CA 0.624 56.098 55.300 0.290 0.000 1.114 230 M CB -1.013 31.741 32.600 0.256 0.000 1.387 230 M HN -0.025 nan 8.290 nan 0.000 0.420 231 A N 0.010 122.978 122.820 0.246 0.000 1.933 231 A HA -0.192 4.115 4.320 -0.021 0.000 0.218 231 A C 2.381 180.038 177.584 0.122 0.000 1.175 231 A CA 1.857 54.005 52.037 0.185 0.000 0.628 231 A CB -0.692 18.455 19.000 0.245 0.000 0.814 231 A HN 0.464 nan 8.150 nan 0.000 0.444 232 R N -1.399 119.196 120.500 0.157 0.000 2.092 232 R HA -0.152 4.176 4.340 -0.021 0.000 0.231 232 R C 2.125 178.528 176.300 0.171 0.000 1.119 232 R CA 1.391 57.564 56.100 0.122 0.000 0.970 232 R CB -0.375 29.999 30.300 0.124 0.000 0.864 232 R HN 0.826 nan 8.270 nan 0.000 0.440 233 W N 0.455 121.773 121.300 0.030 0.000 2.335 233 W HA -0.218 4.430 4.660 -0.020 0.000 0.311 233 W C 1.424 177.883 176.519 -0.099 0.000 1.213 233 W CA 1.286 58.640 57.345 0.014 0.000 1.274 233 W CB -0.081 29.435 29.460 0.094 0.000 1.148 233 W HN -0.024 nan 8.180 nan 0.000 0.498 234 V N 1.376 121.233 119.914 -0.094 0.000 2.295 234 V HA -0.359 3.748 4.120 -0.021 0.000 0.246 234 V C 2.389 178.163 176.094 -0.534 0.000 1.049 234 V CA 2.379 64.426 62.300 -0.422 0.000 1.024 234 V CB -1.125 30.573 31.823 -0.209 0.000 0.648 234 V HN 0.252 nan 8.190 nan 0.000 0.447 235 Q N -0.182 119.445 119.800 -0.289 0.000 2.096 235 Q HA -0.199 4.128 4.340 -0.021 0.000 0.204 235 Q C 2.465 178.278 176.000 -0.312 0.000 0.982 235 Q CA 2.043 57.687 55.803 -0.266 0.000 0.850 235 Q CB -0.303 28.349 28.738 -0.144 0.000 0.901 235 Q HN 0.612 nan 8.270 nan 0.000 0.422 236 S N 0.775 116.303 115.700 -0.287 0.000 2.383 236 S HA -0.078 4.379 4.470 -0.021 0.000 0.227 236 S C 1.505 175.842 174.600 -0.438 0.000 1.026 236 S CA 0.920 58.958 58.200 -0.271 0.000 0.981 236 S CB -0.149 62.962 63.200 -0.149 0.000 0.818 236 S HN 0.378 nan 8.310 nan 0.000 0.472 237 N N 0.986 119.250 118.700 -0.728 0.000 2.416 237 N HA 0.155 4.883 4.740 -0.021 0.000 0.177 237 N C 1.538 176.542 175.510 -0.843 0.000 1.036 237 N CA 0.383 52.911 53.050 -0.869 0.000 0.901 237 N CB -0.075 37.639 38.487 -1.289 0.000 0.976 237 N HN 0.328 nan 8.380 nan 0.000 0.444 238 L N 0.524 121.246 121.223 -0.835 0.000 2.109 238 L HA -0.025 4.302 4.340 -0.021 0.000 0.207 238 L C 0.717 177.403 176.870 -0.306 0.000 1.086 238 L CA 1.146 55.661 54.840 -0.540 0.000 0.760 238 L CB 0.118 41.908 42.059 -0.448 0.000 0.910 238 L HN -0.085 nan 8.230 nan 0.000 0.437 239 K N -0.528 119.704 120.400 -0.279 0.000 2.842 239 K HA 0.199 4.507 4.320 -0.021 0.000 0.176 239 K C -1.881 174.621 176.600 -0.162 0.000 1.080 239 K CA -1.188 54.988 56.287 -0.185 0.000 0.954 239 K CB 1.328 33.736 32.500 -0.153 0.000 1.203 239 K HN -0.107 nan 8.250 nan 0.000 0.611 240 P HA -0.145 nan 4.420 nan 0.000 0.222 240 P C 1.057 178.307 177.300 -0.082 0.000 1.147 240 P CA 0.878 63.904 63.100 -0.123 0.000 0.790 240 P CB 0.300 31.934 31.700 -0.110 0.000 0.780 241 L N -0.494 120.682 121.223 -0.078 0.000 2.376 241 L HA -0.088 4.240 4.340 -0.021 0.000 0.219 241 L C 2.545 179.383 176.870 -0.053 0.000 1.133 241 L CA 1.636 56.442 54.840 -0.058 0.000 0.816 241 L CB -1.576 40.450 42.059 -0.055 0.000 0.933 241 L HN 0.023 nan 8.230 nan 0.000 0.449 242 D N 0.608 120.970 120.400 -0.063 0.000 2.348 242 D HA 0.093 4.720 4.640 -0.021 0.000 0.216 242 D C 0.998 177.273 176.300 -0.042 0.000 0.970 242 D CA 0.301 54.269 54.000 -0.054 0.000 0.889 242 D CB -0.264 40.497 40.800 -0.065 0.000 0.912 242 D HN 0.261 nan 8.370 nan 0.000 0.524 243 I N 0.213 120.758 120.570 -0.042 0.000 2.441 243 I HA 0.322 4.479 4.170 -0.021 0.000 0.287 243 I C 2.079 178.186 176.117 -0.018 0.000 1.049 243 I CA 0.155 61.440 61.300 -0.025 0.000 1.381 243 I CB 1.212 39.199 38.000 -0.022 0.000 1.409 243 I HN 0.243 nan 8.210 nan 0.000 0.523 244 N N 4.784 123.477 118.700 -0.011 0.000 2.333 244 N HA -0.058 4.670 4.740 -0.021 0.000 0.178 244 N C 0.751 176.256 175.510 -0.007 0.000 1.018 244 N CA 0.383 53.426 53.050 -0.010 0.000 0.882 244 N CB -0.225 38.257 38.487 -0.009 0.000 0.984 244 N HN 0.648 nan 8.380 nan 0.000 0.434 245 E N 0.812 121.011 120.200 -0.002 0.000 2.328 245 E HA 0.173 4.511 4.350 -0.021 0.000 0.265 245 E C 0.744 177.344 176.600 -0.001 0.000 1.057 245 E CA -0.076 56.324 56.400 -0.001 0.000 0.916 245 E CB 1.219 30.921 29.700 0.004 0.000 0.993 245 E HN 0.510 nan 8.360 nan 0.000 0.446 246 K N 1.337 121.735 120.400 -0.003 0.000 2.009 246 K HA -0.171 4.136 4.320 -0.021 0.000 0.210 246 K C 1.958 178.559 176.600 0.002 0.000 1.049 246 K CA 1.892 58.178 56.287 -0.003 0.000 0.929 246 K CB -0.239 32.259 32.500 -0.004 0.000 0.714 246 K HN 0.601 nan 8.250 nan 0.000 0.440 247 T N 0.148 114.704 114.554 0.003 0.000 2.915 247 T HA -0.082 4.255 4.350 -0.021 0.000 0.269 247 T C 1.844 176.555 174.700 0.018 0.000 1.071 247 T CA 0.705 62.810 62.100 0.009 0.000 1.132 247 T CB -0.151 68.719 68.868 0.004 0.000 0.878 247 T HN 0.034 nan 8.240 nan 0.000 0.479 248 L N 1.195 122.430 121.223 0.019 0.000 2.072 248 L HA 0.112 4.440 4.340 -0.021 0.000 0.205 248 L C 2.796 179.685 176.870 0.031 0.000 1.079 248 L CA 1.770 56.632 54.840 0.037 0.000 0.752 248 L CB -1.016 41.069 42.059 0.043 0.000 0.906 248 L HN 0.381 nan 8.230 nan 0.000 0.436 249 Q N -0.796 119.011 119.800 0.011 0.000 2.096 249 Q HA -0.310 4.018 4.340 -0.021 0.000 0.204 249 Q C 2.269 178.269 176.000 -0.000 0.000 0.982 249 Q CA 2.283 58.082 55.803 -0.006 0.000 0.850 249 Q CB -0.238 28.491 28.738 -0.015 0.000 0.901 249 Q HN 0.733 nan 8.270 nan 0.000 0.422 250 Q N -0.768 119.039 119.800 0.011 0.000 2.079 250 Q HA -0.108 4.220 4.340 -0.021 0.000 0.200 250 Q C 1.968 177.994 176.000 0.042 0.000 0.974 250 Q CA 1.398 57.212 55.803 0.019 0.000 0.840 250 Q CB -0.311 28.438 28.738 0.019 0.000 0.898 250 Q HN 0.538 nan 8.270 nan 0.000 0.430 251 G N 1.064 109.897 108.800 0.055 0.000 2.418 251 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.217 251 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.217 251 G C 1.379 176.345 174.900 0.110 0.000 1.158 251 G CA 0.917 46.071 45.100 0.090 0.000 0.771 251 G HN 0.363 nan 8.290 nan 0.000 0.545 252 I N 0.302 120.918 120.570 0.076 0.000 2.163 252 I HA -0.256 3.901 4.170 -0.021 0.000 0.243 252 I C 3.064 179.210 176.117 0.047 0.000 1.085 252 I CA 1.374 62.705 61.300 0.052 0.000 1.347 252 I CB -0.289 37.681 38.000 -0.049 0.000 1.044 252 I HN 0.240 nan 8.210 nan 0.000 0.408 253 Q N 0.403 120.215 119.800 0.021 0.000 2.096 253 Q HA -0.204 4.124 4.340 -0.021 0.000 0.204 253 Q C 2.382 178.414 176.000 0.054 0.000 0.982 253 Q CA 1.470 57.280 55.803 0.012 0.000 0.850 253 Q CB -0.219 28.515 28.738 -0.008 0.000 0.901 253 Q HN 0.530 nan 8.270 nan 0.000 0.422 254 L N 0.004 121.285 121.223 0.096 0.000 2.131 254 L HA -0.162 4.165 4.340 -0.021 0.000 0.210 254 L C 2.398 179.425 176.870 0.260 0.000 1.092 254 L CA 0.876 55.813 54.840 0.162 0.000 0.759 254 L CB -0.521 41.643 42.059 0.175 0.000 0.903 254 L HN 0.207 nan 8.230 nan 0.000 0.435 255 A N -0.839 122.133 122.820 0.253 0.000 2.066 255 A HA -0.146 4.161 4.320 -0.021 0.000 0.218 255 A C 2.034 179.849 177.584 0.385 0.000 1.157 255 A CA 0.975 53.221 52.037 0.347 0.000 0.670 255 A CB -0.216 19.021 19.000 0.395 0.000 0.804 255 A HN 0.488 nan 8.150 nan 0.000 0.453 256 Q N 0.119 120.057 119.800 0.229 0.000 2.280 256 Q HA 0.187 4.514 4.340 -0.021 0.000 0.201 256 Q C -0.138 175.884 176.000 0.036 0.000 0.890 256 Q CA -0.322 55.554 55.803 0.122 0.000 0.947 256 Q CB 0.386 29.116 28.738 -0.014 0.000 1.081 256 Q HN 0.486 nan 8.270 nan 0.000 0.502 257 S N 0.995 116.701 115.700 0.011 0.000 2.579 257 S HA 0.208 4.666 4.470 -0.021 0.000 0.275 257 S C 0.095 174.496 174.600 -0.333 0.000 1.345 257 S CA -0.156 57.891 58.200 -0.255 0.000 1.031 257 S CB 0.581 63.480 63.200 -0.502 0.000 0.892 257 S HN 0.235 nan 8.310 nan 0.000 0.529 258 R N 1.432 121.702 120.500 -0.383 0.000 2.198 258 R HA 0.250 4.577 4.340 -0.021 0.000 0.339 258 R C -0.368 175.746 176.300 -0.311 0.000 1.020 258 R CA -0.132 55.845 56.100 -0.205 0.000 0.864 258 R CB 0.419 30.567 30.300 -0.253 0.000 1.105 258 R HN 0.691 nan 8.270 nan 0.000 0.463 259 Y N 0.712 121.013 120.300 0.001 0.000 2.479 259 Y HA 0.153 4.691 4.550 -0.021 0.000 0.283 259 Y C 0.079 175.641 175.900 -0.563 0.000 1.109 259 Y CA 0.260 58.192 58.100 -0.280 0.000 1.239 259 Y CB 0.582 38.900 38.460 -0.237 0.000 1.108 259 Y HN 0.468 nan 8.280 nan 0.000 0.548 260 W N -0.256 121.221 121.300 0.295 0.000 3.167 260 W HA 0.534 5.181 4.660 -0.021 0.000 0.324 260 W C -0.967 175.683 176.519 0.217 0.000 1.230 260 W CA -1.009 56.469 57.345 0.222 0.000 1.184 260 W CB 1.099 30.673 29.460 0.191 0.000 1.414 260 W HN -0.459 nan 8.180 nan 0.000 0.551 261 Q N 1.683 121.711 119.800 0.379 0.000 2.330 261 Q HA 0.635 4.963 4.340 -0.021 0.000 0.269 261 Q C -0.759 175.283 176.000 0.070 0.000 1.022 261 Q CA -0.506 55.359 55.803 0.104 0.000 0.796 261 Q CB 1.938 30.678 28.738 0.003 0.000 1.271 261 Q HN 0.482 nan 8.270 nan 0.000 0.450 262 T N 1.150 115.699 114.554 -0.009 0.000 2.864 262 T HA 0.679 5.016 4.350 -0.021 0.000 0.299 262 T C 0.658 175.318 174.700 -0.068 0.000 1.011 262 T CA 0.255 62.345 62.100 -0.016 0.000 0.975 262 T CB 1.237 70.113 68.868 0.014 0.000 0.962 262 T HN 0.990 nan 8.240 nan 0.000 0.448 263 G N 4.163 112.921 108.800 -0.070 0.000 2.591 263 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.298 263 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.298 263 G C 0.292 175.113 174.900 -0.133 0.000 1.195 263 G CA 0.503 45.556 45.100 -0.078 0.000 0.989 263 G HN 0.705 nan 8.290 nan 0.000 0.551 264 D N 0.963 121.290 120.400 -0.122 0.000 2.349 264 D HA 0.205 4.833 4.640 -0.021 0.000 0.214 264 D C 1.183 177.359 176.300 -0.207 0.000 1.063 264 D CA 0.274 54.187 54.000 -0.146 0.000 0.847 264 D CB 0.231 40.988 40.800 -0.072 0.000 0.933 264 D HN 0.376 nan 8.370 nan 0.000 0.513 265 M N 0.498 119.980 119.600 -0.198 0.000 2.423 265 M HA 0.313 4.781 4.480 -0.021 0.000 0.335 265 M C -1.409 174.758 176.300 -0.222 0.000 1.177 265 M CA -0.529 54.724 55.300 -0.079 0.000 1.038 265 M CB 1.409 34.055 32.600 0.076 0.000 1.641 265 M HN -0.236 nan 8.290 nan 0.000 0.455 266 Y N 1.481 121.899 120.300 0.196 0.000 2.429 266 Y HA 0.401 4.939 4.550 -0.021 0.000 0.342 266 Y C -0.439 175.630 175.900 0.282 0.000 1.004 266 Y CA -0.729 57.499 58.100 0.214 0.000 1.075 266 Y CB 1.631 40.181 38.460 0.151 0.000 1.214 266 Y HN 0.523 nan 8.280 nan 0.000 0.455 267 Q N 1.662 121.759 119.800 0.496 0.000 2.303 267 Q HA 0.573 4.900 4.340 -0.021 0.000 0.257 267 Q C -0.075 176.238 176.000 0.522 0.000 0.941 267 Q CA -0.276 55.822 55.803 0.492 0.000 0.931 267 Q CB 1.236 30.289 28.738 0.525 0.000 1.215 267 Q HN 0.890 nan 8.270 nan 0.000 0.437 268 G N 2.734 111.814 108.800 0.466 0.000 2.606 268 G HA2 0.488 4.435 3.960 -0.021 0.000 0.262 268 G HA3 0.488 4.435 3.960 -0.021 0.000 0.262 268 G C -0.905 174.186 174.900 0.319 0.000 1.394 268 G CA -0.849 44.550 45.100 0.497 0.000 1.044 268 G HN 0.608 nan 8.290 nan 0.000 0.553 269 L N 1.127 122.507 121.223 0.262 0.000 2.270 269 L HA 0.449 4.777 4.340 -0.021 0.000 0.286 269 L C 1.402 178.340 176.870 0.112 0.000 1.059 269 L CA 0.432 55.297 54.840 0.041 0.000 0.839 269 L CB 0.425 42.499 42.059 0.025 0.000 1.221 269 L HN 1.040 nan 8.230 nan 0.000 0.431 270 G N 2.212 111.049 108.800 0.062 0.000 4.655 270 G HA2 -0.308 3.639 3.960 -0.021 0.000 0.220 270 G HA3 -0.308 3.639 3.960 -0.021 0.000 0.220 270 G C 0.017 174.971 174.900 0.089 0.000 1.403 270 G CA -0.128 44.999 45.100 0.045 0.000 0.931 270 G HN 0.531 nan 8.290 nan 0.000 0.654 271 W N 2.603 124.042 121.300 0.231 0.000 2.170 271 W HA 0.528 5.176 4.660 -0.020 0.000 0.342 271 W C 0.870 177.542 176.519 0.255 0.000 1.294 271 W CA 0.008 57.482 57.345 0.215 0.000 1.246 271 W CB 0.322 29.878 29.460 0.161 0.000 1.156 271 W HN 0.390 nan 8.180 nan 0.000 0.572 272 E N 1.626 122.172 120.200 0.576 0.000 2.227 272 E HA 0.613 4.951 4.350 -0.021 0.000 0.268 272 E C -0.833 176.076 176.600 0.515 0.000 0.907 272 E CA -1.186 55.525 56.400 0.519 0.000 0.786 272 E CB 1.752 31.743 29.700 0.484 0.000 1.191 272 E HN 0.171 nan 8.360 nan 0.000 0.411 273 M N 1.796 121.648 119.600 0.421 0.000 2.550 273 M HA 0.458 4.925 4.480 -0.021 0.000 0.292 273 M C -1.581 174.945 176.300 0.376 0.000 1.221 273 M CA -0.380 55.105 55.300 0.307 0.000 0.873 273 M CB 1.773 34.489 32.600 0.193 0.000 1.727 273 M HN 0.314 nan 8.290 nan 0.000 0.459 274 L N 0.482 121.894 121.223 0.314 0.000 2.350 274 L HA 0.564 4.892 4.340 -0.021 0.000 0.260 274 L C -0.698 176.359 176.870 0.312 0.000 1.015 274 L CA -0.694 54.342 54.840 0.326 0.000 0.821 274 L CB 1.730 43.899 42.059 0.183 0.000 1.370 274 L HN 0.549 nan 8.230 nan 0.000 0.416 275 D N 0.906 121.487 120.400 0.302 0.000 2.455 275 D HA -0.051 4.576 4.640 -0.021 0.000 0.241 275 D C -0.866 175.593 176.300 0.265 0.000 1.138 275 D CA 0.303 54.441 54.000 0.230 0.000 0.877 275 D CB 0.997 41.901 40.800 0.173 0.000 1.187 275 D HN 0.364 nan 8.370 nan 0.000 0.451 276 W N 4.697 126.055 121.300 0.097 0.000 2.433 276 W HA 0.269 4.916 4.660 -0.021 0.000 0.315 276 W C -2.328 174.237 176.519 0.076 0.000 1.087 276 W CA -1.855 55.558 57.345 0.113 0.000 1.205 276 W CB 1.310 30.845 29.460 0.126 0.000 1.288 276 W HN 0.224 nan 8.180 nan 0.000 0.504 277 P HA 0.140 nan 4.420 nan 0.000 0.279 277 P C -0.505 176.498 177.300 -0.495 0.000 1.239 277 P CA -0.032 62.327 63.100 -1.235 0.000 0.789 277 P CB 1.646 32.758 31.700 -0.980 0.000 0.933 278 V N -0.142 119.543 119.914 -0.381 0.000 2.612 278 V HA 0.460 4.567 4.120 -0.021 0.000 0.301 278 V C 0.261 176.224 176.094 -0.218 0.000 1.046 278 V CA -1.107 61.109 62.300 -0.139 0.000 0.946 278 V CB 1.141 32.923 31.823 -0.068 0.000 1.003 278 V HN 0.522 nan 8.190 nan 0.000 0.459 279 N N 4.250 122.816 118.700 -0.223 0.000 2.442 279 N HA 0.346 5.074 4.740 -0.021 0.000 0.265 279 N C -1.673 173.579 175.510 -0.430 0.000 1.138 279 N CA -1.877 51.003 53.050 -0.283 0.000 0.956 279 N CB 1.380 39.741 38.487 -0.211 0.000 1.067 279 N HN 0.429 nan 8.380 nan 0.000 0.474 280 P HA -0.082 nan 4.420 nan 0.000 0.216 280 P C 0.262 177.221 177.300 -0.568 0.000 1.150 280 P CA 1.148 63.644 63.100 -1.006 0.000 0.837 280 P CB 0.276 30.918 31.700 -1.764 0.000 0.786 281 D N -1.266 118.880 120.400 -0.423 0.000 2.263 281 D HA -0.114 4.514 4.640 -0.021 0.000 0.208 281 D C 2.081 178.255 176.300 -0.209 0.000 0.971 281 D CA 1.075 54.916 54.000 -0.266 0.000 0.867 281 D CB -0.734 39.942 40.800 -0.207 0.000 0.929 281 D HN 0.099 nan 8.370 nan 0.000 0.492 282 S N -0.313 115.252 115.700 -0.225 0.000 2.387 282 S HA -0.058 4.399 4.470 -0.021 0.000 0.226 282 S C 1.919 176.437 174.600 -0.137 0.000 1.026 282 S CA 0.736 58.840 58.200 -0.160 0.000 0.972 282 S CB -0.120 62.989 63.200 -0.151 0.000 0.814 282 S HN 0.432 nan 8.310 nan 0.000 0.477 283 I N -1.571 118.876 120.570 -0.206 0.000 2.703 283 I HA 0.126 4.284 4.170 -0.021 0.000 0.259 283 I C 1.981 178.058 176.117 -0.067 0.000 1.151 283 I CA 0.653 61.874 61.300 -0.131 0.000 1.470 283 I CB -0.498 37.309 38.000 -0.321 0.000 1.112 283 I HN 0.195 nan 8.210 nan 0.000 0.437 284 I N 2.400 122.877 120.570 -0.155 0.000 2.133 284 I HA -0.222 3.935 4.170 -0.021 0.000 0.238 284 I C 2.310 178.378 176.117 -0.080 0.000 1.074 284 I CA 1.498 62.729 61.300 -0.114 0.000 1.342 284 I CB -0.724 37.182 38.000 -0.156 0.000 1.053 284 I HN 0.263 nan 8.210 nan 0.000 0.404 285 N N 1.318 119.962 118.700 -0.093 0.000 2.223 285 N HA -0.130 4.597 4.740 -0.021 0.000 0.185 285 N C 1.867 177.349 175.510 -0.047 0.000 1.016 285 N CA 1.593 54.601 53.050 -0.069 0.000 0.863 285 N CB -0.842 37.600 38.487 -0.075 0.000 0.983 285 N HN 0.459 nan 8.380 nan 0.000 0.429 286 G N 0.496 109.275 108.800 -0.035 0.000 2.443 286 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.219 286 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.219 286 G C 1.669 176.579 174.900 0.016 0.000 1.131 286 G CA 1.218 46.318 45.100 -0.001 0.000 0.775 286 G HN 0.521 nan 8.290 nan 0.000 0.547 287 S N -0.096 115.616 115.700 0.020 0.000 2.453 287 S HA -0.031 4.427 4.470 -0.021 0.000 0.231 287 S C 0.934 175.499 174.600 -0.058 0.000 1.005 287 S CA 0.323 58.521 58.200 -0.004 0.000 0.949 287 S CB -0.142 63.050 63.200 -0.013 0.000 0.774 287 S HN 0.301 nan 8.310 nan 0.000 0.510 288 D N 2.155 122.523 120.400 -0.054 0.000 2.493 288 D HA 0.031 4.658 4.640 -0.021 0.000 0.240 288 D C 0.487 176.748 176.300 -0.064 0.000 1.142 288 D CA 0.110 54.075 54.000 -0.058 0.000 0.872 288 D CB 0.441 41.214 40.800 -0.046 0.000 1.173 288 D HN 0.105 nan 8.370 nan 0.000 0.467 289 N N 3.442 122.101 118.700 -0.068 0.000 2.334 289 N HA -0.204 4.524 4.740 -0.021 0.000 0.187 289 N C 1.690 177.171 175.510 -0.048 0.000 1.016 289 N CA 1.436 54.444 53.050 -0.072 0.000 0.879 289 N CB -0.275 38.178 38.487 -0.057 0.000 0.965 289 N HN 0.644 nan 8.380 nan 0.000 0.438 290 K N 0.954 121.333 120.400 -0.036 0.000 2.160 290 K HA -0.063 4.245 4.320 -0.021 0.000 0.206 290 K C 2.023 178.608 176.600 -0.025 0.000 1.047 290 K CA 1.282 57.555 56.287 -0.024 0.000 0.930 290 K CB -0.534 31.952 32.500 -0.022 0.000 0.720 290 K HN 0.291 nan 8.250 nan 0.000 0.450 291 I N -1.377 119.172 120.570 -0.035 0.000 3.300 291 I HA 0.112 4.270 4.170 -0.021 0.000 0.279 291 I C 2.854 178.945 176.117 -0.044 0.000 1.172 291 I CA 0.663 61.944 61.300 -0.033 0.000 1.431 291 I CB 0.263 38.245 38.000 -0.030 0.000 1.240 291 I HN 0.275 nan 8.210 nan 0.000 0.453 292 A N 1.066 123.841 122.820 -0.074 0.000 1.972 292 A HA -0.084 4.223 4.320 -0.021 0.000 0.219 292 A C 2.068 179.554 177.584 -0.162 0.000 1.169 292 A CA 1.418 53.374 52.037 -0.135 0.000 0.635 292 A CB -0.526 18.352 19.000 -0.203 0.000 0.810 292 A HN 0.425 nan 8.150 nan 0.000 0.446 293 L N -1.215 119.949 121.223 -0.098 0.000 2.640 293 L HA 0.282 4.610 4.340 -0.021 0.000 0.230 293 L C 1.194 178.082 176.870 0.029 0.000 1.123 293 L CA -0.111 54.711 54.840 -0.031 0.000 0.900 293 L CB -0.190 41.861 42.059 -0.014 0.000 1.146 293 L HN 0.361 nan 8.230 nan 0.000 0.484 294 A N 0.777 123.605 122.820 0.013 0.000 2.332 294 A HA 0.627 4.934 4.320 -0.021 0.000 0.258 294 A C 0.435 178.043 177.584 0.041 0.000 1.087 294 A CA -0.077 51.979 52.037 0.030 0.000 0.802 294 A CB 0.378 19.381 19.000 0.006 0.000 1.042 294 A HN 0.198 nan 8.150 nan 0.000 0.489 295 A N 2.003 124.858 122.820 0.058 0.000 2.396 295 A HA 0.567 4.875 4.320 -0.021 0.000 0.279 295 A C 0.247 177.756 177.584 -0.124 0.000 1.165 295 A CA -0.288 51.746 52.037 -0.005 0.000 0.824 295 A CB -0.036 19.030 19.000 0.109 0.000 1.100 295 A HN 0.654 nan 8.150 nan 0.000 0.516 296 R N 2.766 123.159 120.500 -0.178 0.000 2.575 296 R HA 0.445 4.773 4.340 -0.021 0.000 0.293 296 R C -3.207 172.959 176.300 -0.224 0.000 0.983 296 R CA -2.133 53.870 56.100 -0.162 0.000 0.887 296 R CB 1.783 32.035 30.300 -0.081 0.000 1.184 296 R HN 0.392 nan 8.270 nan 0.000 0.445 297 P HA 0.062 nan 4.420 nan 0.000 0.271 297 P C -0.311 176.929 177.300 -0.101 0.000 1.218 297 P CA -0.340 62.643 63.100 -0.195 0.000 0.780 297 P CB 0.670 32.284 31.700 -0.142 0.000 0.901 298 V N -1.832 118.038 119.914 -0.073 0.000 2.715 298 V HA 0.891 4.999 4.120 -0.021 0.000 0.310 298 V C -0.110 176.100 176.094 0.193 0.000 1.054 298 V CA -1.283 61.054 62.300 0.062 0.000 0.928 298 V CB 0.940 32.775 31.823 0.020 0.000 1.007 298 V HN 0.450 nan 8.190 nan 0.000 0.437 299 K N 1.777 122.333 120.400 0.259 0.000 2.213 299 K HA 0.888 5.195 4.320 -0.021 0.000 0.270 299 K C 0.201 177.035 176.600 0.389 0.000 1.002 299 K CA -0.249 56.197 56.287 0.265 0.000 0.868 299 K CB 1.128 33.720 32.500 0.153 0.000 1.093 299 K HN 2.017 nan 8.250 nan 0.000 0.454 300 A N 2.159 125.185 122.820 0.343 0.000 2.477 300 A HA 0.542 4.850 4.320 -0.021 0.000 0.246 300 A C 0.058 177.603 177.584 -0.064 0.000 1.078 300 A CA -0.234 51.792 52.037 -0.018 0.000 0.770 300 A CB -0.395 18.559 19.000 -0.077 0.000 1.011 300 A HN 0.790 nan 8.150 nan 0.000 0.494 301 I N 2.797 123.252 120.570 -0.191 0.000 2.306 301 I HA 0.210 4.367 4.170 -0.021 0.000 0.288 301 I C -0.199 175.819 176.117 -0.166 0.000 1.036 301 I CA 0.144 61.375 61.300 -0.115 0.000 1.221 301 I CB 1.048 38.999 38.000 -0.082 0.000 1.385 301 I HN 0.527 nan 8.210 nan 0.000 0.472 302 T N 6.429 120.922 114.554 -0.102 0.000 2.912 302 T HA 0.410 4.747 4.350 -0.021 0.000 0.326 302 T C -1.766 172.896 174.700 -0.063 0.000 1.080 302 T CA -0.981 61.066 62.100 -0.089 0.000 1.000 302 T CB 0.902 69.738 68.868 -0.054 0.000 1.008 302 T HN 0.435 nan 8.240 nan 0.000 0.473 303 P HA 0.513 nan 4.420 nan 0.000 0.278 303 P C -2.994 174.218 177.300 -0.147 0.000 1.266 303 P CA -1.987 61.054 63.100 -0.097 0.000 0.807 303 P CB -0.078 31.578 31.700 -0.073 0.000 1.094 304 P HA 0.068 nan 4.420 nan 0.000 0.266 304 P C -0.325 176.808 177.300 -0.279 0.000 1.195 304 P CA 0.378 63.278 63.100 -0.333 0.000 0.768 304 P CB -0.032 31.318 31.700 -0.583 0.000 0.838 305 T N 5.158 119.543 114.554 -0.280 0.000 2.814 305 T HA 0.261 4.599 4.350 -0.021 0.000 0.297 305 T C -2.127 172.430 174.700 -0.237 0.000 0.956 305 T CA -1.071 60.893 62.100 -0.227 0.000 1.123 305 T CB -0.122 68.604 68.868 -0.237 0.000 0.902 305 T HN 0.274 nan 8.240 nan 0.000 0.528 306 P HA 0.220 nan 4.420 nan 0.000 0.270 306 P C -0.495 176.724 177.300 -0.134 0.000 1.223 306 P CA -0.544 62.471 63.100 -0.143 0.000 0.785 306 P CB 0.281 31.921 31.700 -0.099 0.000 0.923 307 A N 2.284 125.040 122.820 -0.107 0.000 2.581 307 A HA 0.025 4.332 4.320 -0.021 0.000 0.257 307 A C 0.207 177.732 177.584 -0.098 0.000 1.022 307 A CA 0.282 52.261 52.037 -0.096 0.000 0.812 307 A CB -0.994 17.962 19.000 -0.073 0.000 0.918 307 A HN 0.367 nan 8.150 nan 0.000 0.516 308 V N 5.989 125.837 119.914 -0.111 0.000 2.408 308 V HA 0.106 4.214 4.120 -0.021 0.000 0.267 308 V C 1.610 177.662 176.094 -0.069 0.000 1.047 308 V CA -0.141 62.103 62.300 -0.092 0.000 0.937 308 V CB 0.718 32.474 31.823 -0.112 0.000 0.999 308 V HN 1.055 nan 8.190 nan 0.000 0.472 309 R N 3.590 124.057 120.500 -0.054 0.000 2.096 309 R HA -0.062 4.265 4.340 -0.021 0.000 0.235 309 R C 1.471 177.753 176.300 -0.031 0.000 1.127 309 R CA 1.363 57.433 56.100 -0.051 0.000 0.968 309 R CB -0.067 30.205 30.300 -0.047 0.000 0.861 309 R HN 0.781 nan 8.270 nan 0.000 0.440 310 A N 1.175 124.006 122.820 0.019 0.000 3.074 310 A HA 0.201 4.509 4.320 -0.021 0.000 0.251 310 A C -0.518 177.167 177.584 0.168 0.000 1.695 310 A CA 0.150 52.256 52.037 0.114 0.000 1.343 310 A CB 0.026 19.114 19.000 0.148 0.000 1.078 310 A HN 0.042 nan 8.150 nan 0.000 0.644 311 S N 0.030 115.777 115.700 0.078 0.000 2.568 311 S HA 0.489 4.947 4.470 -0.021 0.000 0.293 311 S C -0.857 173.779 174.600 0.060 0.000 1.089 311 S CA -0.578 57.681 58.200 0.099 0.000 0.945 311 S CB 1.131 64.308 63.200 -0.037 0.000 1.077 311 S HN 0.660 nan 8.310 nan 0.000 0.485 312 W N 4.219 125.514 121.300 -0.009 0.000 2.357 312 W HA 0.516 5.163 4.660 -0.021 0.000 0.317 312 W C -1.741 174.608 176.519 -0.284 0.000 1.101 312 W CA -0.449 56.817 57.345 -0.131 0.000 1.380 312 W CB 0.407 29.906 29.460 0.065 0.000 1.266 312 W HN 0.307 nan 8.180 nan 0.000 0.419 313 V N 7.621 127.063 119.914 -0.787 0.000 2.435 313 V HA 0.416 4.523 4.120 -0.021 0.000 0.290 313 V C 0.010 175.682 176.094 -0.705 0.000 1.030 313 V CA -0.333 61.483 62.300 -0.806 0.000 0.881 313 V CB 1.330 32.174 31.823 -1.632 0.000 0.983 313 V HN 0.658 nan 8.190 nan 0.000 0.445 314 H N 2.493 121.486 119.070 -0.128 0.000 2.981 314 H HA 0.896 5.439 4.556 -0.020 0.000 0.327 314 H C -1.310 174.264 175.328 0.410 0.000 1.342 314 H CA -1.293 54.797 56.048 0.071 0.000 1.123 314 H CB 2.239 32.065 29.762 0.107 0.000 1.851 314 H HN 0.435 nan 8.280 nan 0.000 0.531 315 K N 1.224 121.737 120.400 0.188 0.000 2.570 315 K HA 0.260 4.568 4.320 -0.021 0.000 0.256 315 K C -1.347 175.341 176.600 0.146 0.000 0.939 315 K CA -0.106 56.229 56.287 0.080 0.000 0.833 315 K CB 2.128 34.654 32.500 0.044 0.000 1.318 315 K HN 0.910 nan 8.250 nan 0.000 0.433 316 T N -0.062 114.594 114.554 0.170 0.000 2.918 316 T HA 0.866 5.204 4.350 -0.021 0.000 0.283 316 T C 0.319 175.112 174.700 0.155 0.000 1.001 316 T CA -0.490 61.763 62.100 0.256 0.000 1.041 316 T CB 1.610 70.545 68.868 0.111 0.000 1.028 316 T HN 0.628 nan 8.240 nan 0.000 0.511 317 G N -0.612 108.286 108.800 0.163 0.000 2.733 317 G HA2 0.747 4.694 3.960 -0.021 0.000 0.297 317 G HA3 0.747 4.694 3.960 -0.021 0.000 0.297 317 G C -1.582 173.403 174.900 0.143 0.000 1.422 317 G CA -0.634 44.559 45.100 0.155 0.000 0.942 317 G HN 1.143 nan 8.290 nan 0.000 0.510 318 A N 0.404 123.305 122.820 0.136 0.000 2.574 318 A HA 0.949 5.257 4.320 -0.021 0.000 0.297 318 A C 0.062 177.731 177.584 0.141 0.000 1.062 318 A CA 0.132 52.256 52.037 0.145 0.000 0.686 318 A CB 1.573 20.624 19.000 0.085 0.000 1.285 318 A HN 1.790 nan 8.150 nan 0.000 0.403 319 T N -1.643 113.037 114.554 0.210 0.000 2.768 319 T HA 0.636 4.973 4.350 -0.021 0.000 0.268 319 T C 1.338 176.147 174.700 0.180 0.000 0.969 319 T CA 0.202 62.404 62.100 0.170 0.000 1.008 319 T CB 0.900 69.914 68.868 0.244 0.000 1.371 319 T HN 1.411 nan 8.240 nan 0.000 0.587 320 G N -0.693 108.202 108.800 0.157 0.000 2.443 320 G HA2 0.224 4.171 3.960 -0.021 0.000 0.219 320 G HA3 0.224 4.171 3.960 -0.021 0.000 0.219 320 G C 1.165 176.151 174.900 0.144 0.000 1.131 320 G CA 0.478 45.651 45.100 0.121 0.000 0.775 320 G HN 1.071 nan 8.290 nan 0.000 0.547 321 G N -1.278 107.653 108.800 0.219 0.000 3.192 321 G HA2 0.465 4.413 3.960 -0.021 0.000 0.239 321 G HA3 0.465 4.413 3.960 -0.021 0.000 0.239 321 G C -0.346 174.542 174.900 -0.020 0.000 1.084 321 G CA -0.390 44.765 45.100 0.091 0.000 0.784 321 G HN 0.189 nan 8.290 nan 0.000 0.540 322 F N -0.540 119.538 119.950 0.214 0.000 2.599 322 F HA 0.688 5.202 4.527 -0.022 0.000 0.311 322 F C 0.272 176.205 175.800 0.223 0.000 1.076 322 F CA -1.036 57.129 58.000 0.274 0.000 0.937 322 F CB 2.463 41.647 39.000 0.308 0.000 1.282 322 F HN 0.015 nan 8.300 nan 0.000 0.460 323 G N 0.830 109.895 108.800 0.442 0.000 2.666 323 G HA2 0.602 4.549 3.960 -0.021 0.000 0.303 323 G HA3 0.602 4.549 3.960 -0.021 0.000 0.303 323 G C -1.605 173.453 174.900 0.264 0.000 1.412 323 G CA -0.573 44.672 45.100 0.242 0.000 0.979 323 G HN 0.566 nan 8.290 nan 0.000 0.507 324 S N 0.017 115.842 115.700 0.209 0.000 2.599 324 S HA 0.798 5.256 4.470 -0.021 0.000 0.287 324 S C -1.792 172.987 174.600 0.299 0.000 1.105 324 S CA -0.600 57.745 58.200 0.241 0.000 0.899 324 S CB 2.043 65.381 63.200 0.229 0.000 1.100 324 S HN 0.685 nan 8.310 nan 0.000 0.482 325 Y N 0.511 120.906 120.300 0.157 0.000 2.519 325 Y HA 0.614 5.151 4.550 -0.021 0.000 0.336 325 Y C -1.871 174.168 175.900 0.232 0.000 1.089 325 Y CA -0.694 57.514 58.100 0.181 0.000 1.025 325 Y CB 1.039 39.606 38.460 0.179 0.000 1.318 325 Y HN 0.479 nan 8.280 nan 0.000 0.452 326 V N 4.332 124.070 119.914 -0.292 0.000 2.709 326 V HA 0.975 5.083 4.120 -0.021 0.000 0.308 326 V C -0.867 174.966 176.094 -0.435 0.000 1.062 326 V CA -0.300 61.916 62.300 -0.140 0.000 0.901 326 V CB 1.508 33.496 31.823 0.276 0.000 1.003 326 V HN 1.002 nan 8.190 nan 0.000 0.425 327 A N 4.503 127.105 122.820 -0.364 0.000 2.549 327 A HA 1.037 5.345 4.320 -0.021 0.000 0.297 327 A C -1.317 175.977 177.584 -0.484 0.000 1.061 327 A CA -0.511 51.167 52.037 -0.598 0.000 0.690 327 A CB 1.836 20.347 19.000 -0.816 0.000 1.287 327 A HN 1.417 nan 8.150 nan 0.000 0.402 328 F N -0.756 118.731 119.950 -0.773 0.000 2.668 328 F HA 0.836 5.350 4.527 -0.021 0.000 0.309 328 F C -1.371 174.038 175.800 -0.651 0.000 1.117 328 F CA -1.276 56.343 58.000 -0.635 0.000 0.951 328 F CB 1.297 39.991 39.000 -0.510 0.000 1.323 328 F HN 0.313 nan 8.300 nan 0.000 0.451 329 I N 2.626 122.974 120.570 -0.370 0.000 2.466 329 I HA 0.325 4.482 4.170 -0.021 0.000 0.279 329 I C -2.130 173.852 176.117 -0.225 0.000 1.033 329 I CA -1.871 59.176 61.300 -0.421 0.000 1.123 329 I CB 1.964 39.555 38.000 -0.681 0.000 1.237 329 I HN 0.389 nan 8.210 nan 0.000 0.460 330 P HA -0.193 nan 4.420 nan 0.000 0.216 330 P C 1.325 178.552 177.300 -0.120 0.000 1.150 330 P CA 1.168 64.219 63.100 -0.082 0.000 0.837 330 P CB 0.302 31.969 31.700 -0.054 0.000 0.786 331 E N -0.463 119.664 120.200 -0.123 0.000 2.338 331 E HA -0.157 4.181 4.350 -0.021 0.000 0.197 331 E C 0.963 177.497 176.600 -0.110 0.000 1.007 331 E CA 0.798 57.145 56.400 -0.089 0.000 0.849 331 E CB -0.003 29.676 29.700 -0.034 0.000 0.774 331 E HN 0.031 nan 8.360 nan 0.000 0.506 332 K N 0.215 120.511 120.400 -0.172 0.000 2.374 332 K HA 0.076 4.383 4.320 -0.021 0.000 0.202 332 K C -0.331 176.151 176.600 -0.197 0.000 1.040 332 K CA 0.143 56.322 56.287 -0.180 0.000 1.085 332 K CB 0.628 32.987 32.500 -0.236 0.000 0.873 332 K HN 0.131 nan 8.250 nan 0.000 0.539 333 E N 0.769 120.860 120.200 -0.181 0.000 2.440 333 E HA -0.236 4.101 4.350 -0.021 0.000 0.246 333 E C -0.584 175.904 176.600 -0.186 0.000 1.165 333 E CA 0.266 56.558 56.400 -0.181 0.000 0.726 333 E CB -1.499 28.093 29.700 -0.180 0.000 1.271 333 E HN 0.044 nan 8.360 nan 0.000 0.397 334 L N -0.349 120.764 121.223 -0.183 0.000 2.381 334 L HA 0.830 5.158 4.340 -0.021 0.000 0.268 334 L C 0.202 176.988 176.870 -0.139 0.000 0.997 334 L CA 0.276 55.027 54.840 -0.148 0.000 0.818 334 L CB 2.110 44.061 42.059 -0.179 0.000 1.310 334 L HN 0.086 nan 8.230 nan 0.000 0.416 335 G N 3.831 112.582 108.800 -0.081 0.000 2.559 335 G HA2 0.588 4.536 3.960 -0.021 0.000 0.291 335 G HA3 0.588 4.536 3.960 -0.021 0.000 0.291 335 G C -2.237 172.654 174.900 -0.014 0.000 1.424 335 G CA -0.401 44.653 45.100 -0.078 0.000 0.786 335 G HN 0.797 nan 8.290 nan 0.000 0.485 336 I N -0.434 120.135 120.570 -0.002 0.000 2.841 336 I HA 0.633 4.791 4.170 -0.021 0.000 0.298 336 I C -1.391 174.787 176.117 0.102 0.000 1.304 336 I CA -0.973 60.373 61.300 0.077 0.000 1.019 336 I CB 2.296 40.363 38.000 0.112 0.000 1.282 336 I HN 0.412 nan 8.210 nan 0.000 0.432 337 V N 7.107 127.117 119.914 0.160 0.000 2.588 337 V HA 0.533 4.641 4.120 -0.021 0.000 0.304 337 V C -0.475 175.747 176.094 0.212 0.000 1.042 337 V CA -0.452 61.959 62.300 0.186 0.000 0.877 337 V CB 1.800 33.744 31.823 0.202 0.000 0.996 337 V HN 0.631 nan 8.190 nan 0.000 0.425 338 M N 6.183 125.921 119.600 0.230 0.000 2.134 338 M HA 0.607 5.074 4.480 -0.021 0.000 0.310 338 M C -1.296 175.100 176.300 0.159 0.000 0.966 338 M CA -0.153 55.281 55.300 0.224 0.000 0.922 338 M CB 1.786 34.568 32.600 0.303 0.000 1.537 338 M HN 0.384 nan 8.290 nan 0.000 0.424 339 L N 2.911 124.125 121.223 -0.016 0.000 2.333 339 L HA 0.989 5.316 4.340 -0.021 0.000 0.280 339 L C -0.387 176.316 176.870 -0.278 0.000 1.004 339 L CA -0.723 53.957 54.840 -0.266 0.000 0.820 339 L CB 1.795 43.343 42.059 -0.852 0.000 1.247 339 L HN 0.800 nan 8.230 nan 0.000 0.416 340 A N 1.928 124.846 122.820 0.162 0.000 2.475 340 A HA 0.582 4.889 4.320 -0.021 0.000 0.301 340 A C -0.446 177.512 177.584 0.623 0.000 1.059 340 A CA -0.762 51.519 52.037 0.408 0.000 0.710 340 A CB 1.305 20.556 19.000 0.417 0.000 1.288 340 A HN 0.754 nan 8.150 nan 0.000 0.408 341 N N 1.246 120.255 118.700 0.516 0.000 2.758 341 N HA 0.169 4.897 4.740 -0.021 0.000 0.293 341 N C -0.459 175.071 175.510 0.034 0.000 1.273 341 N CA -0.085 52.973 53.050 0.013 0.000 1.022 341 N CB 0.214 38.638 38.487 -0.105 0.000 1.334 341 N HN 0.609 nan 8.380 nan 0.000 0.519 342 K N 0.172 120.680 120.400 0.180 0.000 2.525 342 K HA 0.226 4.534 4.320 -0.021 0.000 0.254 342 K C -1.561 175.223 176.600 0.306 0.000 0.934 342 K CA -0.715 55.692 56.287 0.200 0.000 0.802 342 K CB 1.284 33.900 32.500 0.194 0.000 1.295 342 K HN -0.021 nan 8.250 nan 0.000 0.433 343 N N 3.998 122.831 118.700 0.223 0.000 2.448 343 N HA 0.103 4.831 4.740 -0.021 0.000 0.250 343 N C -1.424 174.192 175.510 0.177 0.000 1.136 343 N CA -0.030 53.128 53.050 0.180 0.000 0.953 343 N CB -0.146 38.420 38.487 0.130 0.000 1.251 343 N HN 0.471 nan 8.380 nan 0.000 0.502 344 Y N 1.459 121.805 120.300 0.076 0.000 2.567 344 Y HA 0.785 5.322 4.550 -0.022 0.000 0.333 344 Y C -2.512 173.408 175.900 0.035 0.000 1.106 344 Y CA -3.108 55.021 58.100 0.047 0.000 1.157 344 Y CB -0.044 38.440 38.460 0.039 0.000 1.277 344 Y HN 0.272 nan 8.280 nan 0.000 0.490 345 P HA 0.067 nan 4.420 nan 0.000 0.266 345 P C -0.012 177.184 177.300 -0.173 0.000 1.195 345 P CA 0.124 63.189 63.100 -0.058 0.000 0.768 345 P CB 0.765 32.478 31.700 0.021 0.000 0.838 346 N N 3.940 122.538 118.700 -0.170 0.000 2.094 346 N HA -0.138 4.589 4.740 -0.021 0.000 0.191 346 N C -0.904 174.507 175.510 -0.165 0.000 1.023 346 N CA 1.891 54.824 53.050 -0.196 0.000 0.857 346 N CB -1.859 36.543 38.487 -0.141 0.000 1.013 346 N HN 0.453 nan 8.380 nan 0.000 0.426 347 P HA -0.016 nan 4.420 nan 0.000 0.218 347 P C 0.994 178.271 177.300 -0.037 0.000 1.149 347 P CA 1.247 64.305 63.100 -0.070 0.000 0.817 347 P CB -0.041 31.631 31.700 -0.047 0.000 0.785 348 A N 0.077 122.903 122.820 0.011 0.000 1.930 348 A HA -0.202 4.106 4.320 -0.021 0.000 0.217 348 A C 2.212 179.872 177.584 0.126 0.000 1.175 348 A CA 1.319 53.417 52.037 0.101 0.000 0.627 348 A CB -0.915 18.220 19.000 0.225 0.000 0.815 348 A HN 0.093 nan 8.150 nan 0.000 0.443 349 R N -0.583 119.939 120.500 0.036 0.000 2.070 349 R HA -0.087 4.240 4.340 -0.021 0.000 0.233 349 R C 2.021 178.236 176.300 -0.142 0.000 1.137 349 R CA 1.592 57.677 56.100 -0.025 0.000 0.945 349 R CB -0.754 29.385 30.300 -0.270 0.000 0.845 349 R HN 0.374 nan 8.270 nan 0.000 0.430 350 V N 1.684 121.419 119.914 -0.299 0.000 2.358 350 V HA -0.230 3.878 4.120 -0.021 0.000 0.246 350 V C 2.060 178.220 176.094 0.110 0.000 1.047 350 V CA 1.946 64.138 62.300 -0.180 0.000 1.035 350 V CB -0.559 31.190 31.823 -0.124 0.000 0.658 350 V HN 0.303 nan 8.190 nan 0.000 0.452 351 D N 0.572 121.011 120.400 0.064 0.000 2.104 351 D HA -0.172 4.455 4.640 -0.021 0.000 0.194 351 D C 2.168 178.595 176.300 0.212 0.000 0.994 351 D CA 1.843 55.914 54.000 0.117 0.000 0.830 351 D CB -0.069 40.765 40.800 0.055 0.000 0.959 351 D HN 0.379 nan 8.370 nan 0.000 0.452 352 A N 0.657 123.580 122.820 0.173 0.000 1.898 352 A HA 0.038 4.345 4.320 -0.021 0.000 0.216 352 A C 2.413 180.143 177.584 0.243 0.000 1.181 352 A CA 2.399 54.539 52.037 0.173 0.000 0.620 352 A CB -0.935 18.139 19.000 0.124 0.000 0.819 352 A HN 0.306 nan 8.150 nan 0.000 0.442 353 A N -1.748 121.276 122.820 0.340 0.000 1.933 353 A HA -0.169 4.139 4.320 -0.021 0.000 0.218 353 A C 1.995 179.897 177.584 0.531 0.000 1.175 353 A CA 1.536 53.853 52.037 0.466 0.000 0.628 353 A CB -0.853 18.601 19.000 0.756 0.000 0.814 353 A HN 0.829 nan 8.150 nan 0.000 0.444 354 W N 0.570 122.094 121.300 0.373 0.000 2.381 354 W HA -0.159 4.489 4.660 -0.021 0.000 0.301 354 W C 2.413 179.066 176.519 0.223 0.000 1.205 354 W CA 1.910 59.436 57.345 0.302 0.000 1.285 354 W CB -0.208 29.284 29.460 0.054 0.000 1.133 354 W HN 0.437 nan 8.180 nan 0.000 0.521 355 Q N 0.041 120.069 119.800 0.380 0.000 2.077 355 Q HA -0.271 4.057 4.340 -0.021 0.000 0.206 355 Q C 2.164 178.179 176.000 0.026 0.000 0.989 355 Q CA 2.496 58.415 55.803 0.192 0.000 0.853 355 Q CB -0.639 28.216 28.738 0.195 0.000 0.907 355 Q HN 0.411 nan 8.270 nan 0.000 0.418 356 I N 0.418 121.030 120.570 0.069 0.000 2.142 356 I HA -0.299 3.858 4.170 -0.021 0.000 0.240 356 I C 2.245 178.359 176.117 -0.006 0.000 1.078 356 I CA 1.111 62.425 61.300 0.025 0.000 1.343 356 I CB -0.261 37.768 38.000 0.048 0.000 1.046 356 I HN 0.196 nan 8.210 nan 0.000 0.405 357 L N 0.232 121.467 121.223 0.019 0.000 2.093 357 L HA -0.196 4.132 4.340 -0.021 0.000 0.208 357 L C 2.351 179.154 176.870 -0.111 0.000 1.085 357 L CA 1.254 56.085 54.840 -0.015 0.000 0.755 357 L CB -0.839 41.248 42.059 0.046 0.000 0.904 357 L HN 0.333 nan 8.230 nan 0.000 0.435 358 N N 0.825 119.319 118.700 -0.344 0.000 2.069 358 N HA -0.202 4.525 4.740 -0.021 0.000 0.191 358 N C 1.807 177.203 175.510 -0.189 0.000 1.031 358 N CA 1.805 54.578 53.050 -0.461 0.000 0.852 358 N CB -0.106 37.619 38.487 -1.271 0.000 1.018 358 N HN 0.276 nan 8.380 nan 0.000 0.423 359 A N 0.074 122.803 122.820 -0.151 0.000 1.978 359 A HA -0.048 4.260 4.320 -0.021 0.000 0.220 359 A C 2.145 179.721 177.584 -0.013 0.000 1.170 359 A CA 1.067 53.068 52.037 -0.059 0.000 0.636 359 A CB -0.551 18.422 19.000 -0.045 0.000 0.810 359 A HN 0.398 nan 8.150 nan 0.000 0.448 360 L N -0.834 120.394 121.223 0.009 0.000 2.529 360 L HA 0.057 4.385 4.340 -0.021 0.000 0.223 360 L C 1.606 178.568 176.870 0.153 0.000 1.113 360 L CA -0.102 54.796 54.840 0.096 0.000 0.861 360 L CB -0.133 42.012 42.059 0.143 0.000 1.012 360 L HN 0.557 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.848 119.800 0.079 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 361 Q CB 0.000 28.801 28.738 0.106 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481