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 1j96_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDSKYQCVKL NDGHFMPVLG FGTYAPAEVP KSKALEAVKL AIEAGFHHID DATA SEQUENCE SAHVYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWSNSH RPELVRPALE DATA SEQUENCE RSLKNLQLDY VDLYLIHFPV SVKPGEEVIP KXXXXXILFD TVDLCATWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNH RLLEMILNKP GLKYKPVCNQ VECHPYFNQR DATA SEQUENCE KLLDFCKSKD IVLVAYSALG SHREEPWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIRQN VQVFEFQLTS EEMKAIDGLN DATA SEQUENCE RNVRYLTLDI FAGPPNYPFS DEY 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 D N 1.056 121.491 120.400 0.059 0.000 2.367 2 D HA -0.035 4.603 4.640 -0.002 0.000 0.207 2 D C 1.576 177.972 176.300 0.160 0.000 1.034 2 D CA 0.320 54.390 54.000 0.117 0.000 0.861 2 D CB 0.453 41.326 40.800 0.121 0.000 0.943 2 D HN 0.302 nan 8.370 nan 0.000 0.515 3 S N -0.112 115.643 115.700 0.092 0.000 2.593 3 S HA 0.062 4.530 4.470 -0.002 0.000 0.217 3 S C 0.630 175.229 174.600 -0.001 0.000 0.966 3 S CA -0.244 58.020 58.200 0.106 0.000 0.914 3 S CB 0.082 63.320 63.200 0.064 0.000 0.776 3 S HN -0.027 nan 8.310 nan 0.000 0.523 4 K N 0.896 121.258 120.400 -0.062 0.000 2.203 4 K HA 0.584 4.903 4.320 -0.002 0.000 0.251 4 K C -1.479 175.013 176.600 -0.180 0.000 0.944 4 K CA -0.894 55.227 56.287 -0.276 0.000 0.829 4 K CB 1.568 33.936 32.500 -0.220 0.000 1.125 4 K HN 0.453 nan 8.250 nan 0.000 0.430 5 Y N -2.022 118.111 120.300 -0.280 0.000 2.592 5 Y HA 0.231 4.780 4.550 -0.002 0.000 0.334 5 Y C -1.007 174.717 175.900 -0.295 0.000 1.136 5 Y CA -1.452 56.448 58.100 -0.334 0.000 1.042 5 Y CB 0.772 39.002 38.460 -0.383 0.000 1.325 5 Y HN 0.350 nan 8.280 nan 0.000 0.457 6 Q N 2.103 121.762 119.800 -0.236 0.000 2.289 6 Q HA 0.473 4.812 4.340 -0.002 0.000 0.273 6 Q C -0.375 175.648 176.000 0.039 0.000 1.029 6 Q CA -0.055 55.662 55.803 -0.143 0.000 0.896 6 Q CB 0.798 29.430 28.738 -0.176 0.000 1.182 6 Q HN 0.865 nan 8.270 nan 0.000 0.385 7 C N -0.484 118.844 119.300 0.047 0.000 3.213 7 C HA 0.898 5.357 4.460 -0.002 0.000 0.319 7 C C -0.521 174.562 174.990 0.154 0.000 1.386 7 C CA -1.001 58.096 59.018 0.133 0.000 1.494 7 C CB 1.106 28.942 27.740 0.159 0.000 1.905 7 C HN 0.654 nan 8.230 nan 0.000 0.456 8 V N 1.091 121.095 119.914 0.150 0.000 2.656 8 V HA 0.556 4.675 4.120 -0.002 0.000 0.307 8 V C -0.381 175.697 176.094 -0.026 0.000 1.051 8 V CA -0.363 61.986 62.300 0.081 0.000 0.893 8 V CB 1.734 33.571 31.823 0.023 0.000 0.999 8 V HN 1.046 nan 8.190 nan 0.000 0.426 9 K N 6.163 126.456 120.400 -0.179 0.000 2.349 9 K HA 0.434 4.753 4.320 -0.002 0.000 0.289 9 K C -0.466 175.928 176.600 -0.344 0.000 1.064 9 K CA -0.365 55.538 56.287 -0.640 0.000 0.947 9 K CB 0.414 32.548 32.500 -0.611 0.000 1.007 9 K HN 0.695 nan 8.250 nan 0.000 0.478 10 L N 3.172 124.209 121.223 -0.310 0.000 2.475 10 L HA 0.065 4.404 4.340 -0.002 0.000 0.253 10 L C 1.542 178.339 176.870 -0.122 0.000 1.198 10 L CA -0.525 54.236 54.840 -0.131 0.000 0.814 10 L CB 0.334 42.380 42.059 -0.022 0.000 1.134 10 L HN 0.771 nan 8.230 nan 0.000 0.478 11 N N -0.233 118.436 118.700 -0.050 0.000 2.571 11 N HA -0.163 4.576 4.740 -0.002 0.000 0.189 11 N C 0.502 176.008 175.510 -0.007 0.000 1.154 11 N CA 0.764 53.795 53.050 -0.031 0.000 0.907 11 N CB -0.361 38.122 38.487 -0.006 0.000 0.977 11 N HN 0.669 nan 8.380 nan 0.000 0.449 12 D N -2.551 117.845 120.400 -0.007 0.000 2.395 12 D HA 0.220 4.859 4.640 -0.002 0.000 0.213 12 D C 1.216 177.449 176.300 -0.112 0.000 1.110 12 D CA 0.109 54.106 54.000 -0.006 0.000 0.835 12 D CB -0.243 40.577 40.800 0.033 0.000 0.965 12 D HN 0.244 nan 8.370 nan 0.000 0.505 13 G N -0.089 108.613 108.800 -0.164 0.000 2.217 13 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.246 13 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.246 13 G C 0.234 174.943 174.900 -0.318 0.000 0.990 13 G CA -0.025 44.925 45.100 -0.250 0.000 0.627 13 G HN 0.511 nan 8.290 nan 0.000 0.522 14 H N -0.621 118.390 119.070 -0.099 0.000 2.603 14 H HA 0.581 5.136 4.556 -0.002 0.000 0.370 14 H C -0.275 174.975 175.328 -0.129 0.000 1.225 14 H CA 0.138 56.199 56.048 0.021 0.000 1.410 14 H CB 0.558 30.388 29.762 0.112 0.000 1.495 14 H HN 0.103 nan 8.280 nan 0.000 0.602 15 F N 1.120 121.219 119.950 0.248 0.000 2.458 15 F HA 0.274 4.800 4.527 -0.002 0.000 0.336 15 F C 0.555 176.390 175.800 0.059 0.000 1.114 15 F CA -0.549 57.522 58.000 0.118 0.000 0.987 15 F CB 1.321 40.362 39.000 0.068 0.000 1.130 15 F HN 0.205 nan 8.300 nan 0.000 0.458 16 M N 6.280 125.871 119.600 -0.015 0.000 2.227 16 M HA 0.515 4.994 4.480 -0.002 0.000 0.335 16 M C -2.767 173.427 176.300 -0.175 0.000 1.053 16 M CA -1.972 53.014 55.300 -0.523 0.000 0.973 16 M CB 1.806 34.036 32.600 -0.616 0.000 1.623 16 M HN 0.188 nan 8.290 nan 0.000 0.434 17 P HA -0.023 nan 4.420 nan 0.000 0.268 17 P C 0.692 178.141 177.300 0.248 0.000 1.204 17 P CA -0.299 62.922 63.100 0.202 0.000 0.768 17 P CB 0.489 32.356 31.700 0.278 0.000 0.842 18 V N 1.478 121.544 119.914 0.253 0.000 3.217 18 V HA 0.049 4.167 4.120 -0.002 0.000 0.264 18 V C 0.593 176.828 176.094 0.235 0.000 1.135 18 V CA 0.915 63.354 62.300 0.232 0.000 1.142 18 V CB -0.799 31.151 31.823 0.211 0.000 0.754 18 V HN 0.284 nan 8.190 nan 0.000 0.484 19 L N 2.109 123.512 121.223 0.301 0.000 2.305 19 L HA 0.923 5.262 4.340 -0.002 0.000 0.284 19 L C 0.160 177.155 176.870 0.208 0.000 1.013 19 L CA -0.006 54.952 54.840 0.197 0.000 0.819 19 L CB 0.920 43.057 42.059 0.130 0.000 1.227 19 L HN 0.187 nan 8.230 nan 0.000 0.417 20 G N 3.307 112.137 108.800 0.050 0.000 2.453 20 G HA2 0.434 4.393 3.960 -0.002 0.000 0.323 20 G HA3 0.434 4.393 3.960 -0.002 0.000 0.323 20 G C -1.634 173.414 174.900 0.248 0.000 1.198 20 G CA -0.526 44.493 45.100 -0.135 0.000 0.959 20 G HN 0.467 nan 8.290 nan 0.000 0.482 21 F N 2.182 122.173 119.950 0.068 0.000 2.404 21 F HA 0.601 5.127 4.527 -0.002 0.000 0.358 21 F C 0.706 176.472 175.800 -0.057 0.000 1.120 21 F CA -0.960 56.910 58.000 -0.216 0.000 1.144 21 F CB 1.032 39.721 39.000 -0.519 0.000 1.133 21 F HN 0.514 nan 8.300 nan 0.000 0.495 22 G N 2.935 111.343 108.800 -0.654 0.000 2.415 22 G HA2 0.389 4.348 3.960 -0.002 0.000 0.269 22 G HA3 0.389 4.348 3.960 -0.002 0.000 0.269 22 G C 0.425 174.925 174.900 -0.667 0.000 1.209 22 G CA 0.034 44.867 45.100 -0.445 0.000 0.835 22 G HN 0.817 nan 8.290 nan 0.000 0.534 23 T N -1.017 113.402 114.554 -0.225 0.000 3.040 23 T HA 0.144 4.493 4.350 -0.002 0.000 0.266 23 T C 0.331 175.000 174.700 -0.052 0.000 1.005 23 T CA -0.355 61.726 62.100 -0.032 0.000 0.906 23 T CB -0.255 68.735 68.868 0.204 0.000 1.082 23 T HN 0.394 nan 8.240 nan 0.000 0.531 24 Y N 2.683 122.727 120.300 -0.427 0.000 2.411 24 Y HA 0.552 5.101 4.550 -0.002 0.000 0.333 24 Y C -0.121 175.476 175.900 -0.506 0.000 1.186 24 Y CA -0.815 56.895 58.100 -0.650 0.000 1.381 24 Y CB 0.366 38.163 38.460 -1.106 0.000 1.273 24 Y HN 0.413 nan 8.280 nan 0.000 0.546 25 A N 6.931 128.837 122.820 -1.523 0.000 2.549 25 A HA 0.651 4.970 4.320 -0.002 0.000 0.297 25 A C -2.940 173.864 177.584 -1.299 0.000 1.061 25 A CA -1.971 49.328 52.037 -1.230 0.000 0.690 25 A CB 1.032 19.516 19.000 -0.859 0.000 1.287 25 A HN 0.576 nan 8.150 nan 0.000 0.402 26 P HA 0.183 nan 4.420 nan 0.000 0.267 26 P C 0.989 178.121 177.300 -0.280 0.000 1.201 26 P CA 0.730 63.585 63.100 -0.407 0.000 0.775 26 P CB 0.617 32.195 31.700 -0.203 0.000 0.854 27 A N 2.516 125.254 122.820 -0.135 0.000 2.070 27 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 27 A C 1.736 179.282 177.584 -0.062 0.000 1.159 27 A CA 1.188 53.177 52.037 -0.081 0.000 0.656 27 A CB -0.858 18.128 19.000 -0.023 0.000 0.800 27 A HN 0.614 nan 8.150 nan 0.000 0.453 28 E N 0.318 120.482 120.200 -0.060 0.000 2.118 28 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 28 E C 0.273 176.847 176.600 -0.043 0.000 0.992 28 E CA 0.804 57.178 56.400 -0.043 0.000 0.804 28 E CB -0.688 28.985 29.700 -0.044 0.000 0.741 28 E HN 0.378 nan 8.360 nan 0.000 0.458 29 V N 4.458 124.332 119.914 -0.066 0.000 2.470 29 V HA 0.082 4.201 4.120 -0.002 0.000 0.276 29 V C -2.074 174.014 176.094 -0.009 0.000 1.040 29 V CA -1.345 60.935 62.300 -0.033 0.000 1.008 29 V CB 0.393 32.187 31.823 -0.049 0.000 0.990 29 V HN 0.015 nan 8.190 nan 0.000 0.477 30 P HA 0.105 nan 4.420 nan 0.000 0.266 30 P C 0.623 177.928 177.300 0.008 0.000 1.195 30 P CA -0.256 62.844 63.100 -0.000 0.000 0.768 30 P CB 0.526 32.224 31.700 -0.004 0.000 0.838 31 K N 1.202 121.599 120.400 -0.005 0.000 2.362 31 K HA -0.074 4.245 4.320 -0.002 0.000 0.200 31 K C 1.736 178.313 176.600 -0.038 0.000 1.046 31 K CA 1.287 57.569 56.287 -0.009 0.000 0.952 31 K CB -0.805 31.690 32.500 -0.009 0.000 0.753 31 K HN 0.576 nan 8.250 nan 0.000 0.466 32 S N 1.178 116.854 115.700 -0.041 0.000 2.399 32 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 32 S C 1.727 176.265 174.600 -0.103 0.000 1.022 32 S CA 0.754 58.918 58.200 -0.059 0.000 0.983 32 S CB -0.046 63.128 63.200 -0.043 0.000 0.803 32 S HN 0.131 nan 8.310 nan 0.000 0.480 33 K N 1.942 122.277 120.400 -0.108 0.000 2.148 33 K HA 0.189 4.508 4.320 -0.002 0.000 0.204 33 K C 2.446 178.716 176.600 -0.550 0.000 1.050 33 K CA 1.192 57.348 56.287 -0.218 0.000 0.942 33 K CB -0.920 31.558 32.500 -0.037 0.000 0.724 33 K HN 0.520 nan 8.250 nan 0.000 0.446 34 A N 1.529 124.096 122.820 -0.422 0.000 1.898 34 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 34 A C 2.208 179.646 177.584 -0.243 0.000 1.181 34 A CA 1.024 52.806 52.037 -0.425 0.000 0.620 34 A CB -0.510 18.452 19.000 -0.063 0.000 0.819 34 A HN 0.217 nan 8.150 nan 0.000 0.442 35 L N 0.845 121.973 121.223 -0.158 0.000 2.012 35 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 35 L C 2.429 179.215 176.870 -0.141 0.000 1.073 35 L CA 2.990 57.762 54.840 -0.114 0.000 0.748 35 L CB -0.768 41.240 42.059 -0.085 0.000 0.891 35 L HN 0.678 nan 8.230 nan 0.000 0.431 36 E N -0.422 119.678 120.200 -0.167 0.000 2.106 36 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 36 E C 1.981 178.465 176.600 -0.194 0.000 0.984 36 E CA 1.128 57.435 56.400 -0.155 0.000 0.806 36 E CB -0.481 29.137 29.700 -0.137 0.000 0.750 36 E HN 0.502 nan 8.360 nan 0.000 0.458 37 A N 1.278 123.930 122.820 -0.280 0.000 1.902 37 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 37 A C 2.490 179.891 177.584 -0.305 0.000 1.181 37 A CA 1.519 53.408 52.037 -0.247 0.000 0.623 37 A CB -0.767 18.021 19.000 -0.353 0.000 0.818 37 A HN 0.216 nan 8.150 nan 0.000 0.443 38 V N 0.166 119.955 119.914 -0.208 0.000 2.343 38 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 38 V C 2.421 178.350 176.094 -0.275 0.000 1.051 38 V CA 2.330 64.480 62.300 -0.250 0.000 1.036 38 V CB -0.705 31.101 31.823 -0.028 0.000 0.654 38 V HN 0.549 nan 8.190 nan 0.000 0.451 39 K N -0.074 120.211 120.400 -0.191 0.000 2.063 39 K HA -0.134 4.184 4.320 -0.002 0.000 0.208 39 K C 2.109 178.605 176.600 -0.172 0.000 1.048 39 K CA 1.423 57.618 56.287 -0.153 0.000 0.928 39 K CB -0.350 32.083 32.500 -0.113 0.000 0.713 39 K HN 0.349 nan 8.250 nan 0.000 0.442 40 L N 0.472 121.577 121.223 -0.197 0.000 2.083 40 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 40 L C 2.598 179.339 176.870 -0.216 0.000 1.083 40 L CA 1.096 55.835 54.840 -0.167 0.000 0.752 40 L CB -0.571 41.407 42.059 -0.136 0.000 0.899 40 L HN 0.223 nan 8.230 nan 0.000 0.433 41 A N 0.335 122.877 122.820 -0.464 0.000 1.877 41 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 41 A C 2.217 179.698 177.584 -0.172 0.000 1.186 41 A CA 1.532 53.225 52.037 -0.572 0.000 0.620 41 A CB -0.648 17.313 19.000 -1.731 0.000 0.822 41 A HN 0.342 nan 8.150 nan 0.000 0.443 42 I N -0.920 119.522 120.570 -0.212 0.000 2.226 42 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 42 I C 2.529 178.581 176.117 -0.108 0.000 1.100 42 I CA 1.768 62.984 61.300 -0.140 0.000 1.374 42 I CB -0.323 37.597 38.000 -0.132 0.000 1.057 42 I HN 0.382 nan 8.210 nan 0.000 0.413 43 E N 0.958 121.106 120.200 -0.086 0.000 2.085 43 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 43 E C 2.148 178.738 176.600 -0.018 0.000 0.994 43 E CA 1.502 57.872 56.400 -0.050 0.000 0.801 43 E CB -0.103 29.569 29.700 -0.046 0.000 0.743 43 E HN 0.481 nan 8.360 nan 0.000 0.453 44 A N -0.990 121.838 122.820 0.013 0.000 2.119 44 A HA 0.186 4.505 4.320 -0.002 0.000 0.217 44 A C 1.764 179.375 177.584 0.045 0.000 1.153 44 A CA 1.257 53.332 52.037 0.062 0.000 0.692 44 A CB -0.232 18.854 19.000 0.144 0.000 0.799 44 A HN 0.438 nan 8.150 nan 0.000 0.458 45 G N -2.798 106.004 108.800 0.003 0.000 2.183 45 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.168 45 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.168 45 G C -0.048 174.780 174.900 -0.119 0.000 1.008 45 G CA -0.320 44.742 45.100 -0.063 0.000 0.677 45 G HN 0.238 nan 8.290 nan 0.000 0.498 46 F N 1.424 121.291 119.950 -0.138 0.000 2.484 46 F HA 0.487 5.013 4.527 -0.002 0.000 0.360 46 F C 1.643 177.283 175.800 -0.268 0.000 1.101 46 F CA 0.248 58.209 58.000 -0.064 0.000 1.251 46 F CB 0.714 39.704 39.000 -0.016 0.000 1.132 46 F HN 0.090 nan 8.300 nan 0.000 0.570 47 H N 0.757 119.894 119.070 0.110 0.000 2.986 47 H HA 0.070 4.625 4.556 -0.002 0.000 0.267 47 H C -0.420 175.036 175.328 0.213 0.000 1.072 47 H CA 0.115 56.137 56.048 -0.044 0.000 1.202 47 H CB 0.453 29.836 29.762 -0.632 0.000 1.535 47 H HN 0.602 nan 8.280 nan 0.000 0.522 48 H N 0.302 119.569 119.070 0.329 0.000 2.547 48 H HA 0.474 5.029 4.556 -0.002 0.000 0.342 48 H C -1.023 174.542 175.328 0.396 0.000 1.048 48 H CA -0.553 55.725 56.048 0.383 0.000 1.204 48 H CB 1.026 30.960 29.762 0.287 0.000 1.493 48 H HN -0.010 nan 8.280 nan 0.000 0.511 49 I N 4.541 125.504 120.570 0.654 0.000 2.466 49 I HA 0.125 4.293 4.170 -0.002 0.000 0.289 49 I C -0.962 175.401 176.117 0.409 0.000 1.026 49 I CA -0.581 61.023 61.300 0.507 0.000 1.078 49 I CB 2.034 40.332 38.000 0.496 0.000 1.249 49 I HN 0.656 nan 8.210 nan 0.000 0.429 50 D N 4.391 124.965 120.400 0.288 0.000 2.344 50 D HA 0.578 5.217 4.640 -0.002 0.000 0.239 50 D C -0.670 175.752 176.300 0.202 0.000 1.064 50 D CA 0.047 54.154 54.000 0.177 0.000 0.829 50 D CB 1.431 42.332 40.800 0.168 0.000 1.129 50 D HN 0.445 nan 8.370 nan 0.000 0.506 51 S N 2.164 117.924 115.700 0.099 0.000 2.998 51 S HA 0.971 5.440 4.470 -0.002 0.000 0.321 51 S C -1.739 172.779 174.600 -0.137 0.000 1.171 51 S CA -0.123 58.213 58.200 0.226 0.000 0.882 51 S CB 1.120 64.556 63.200 0.393 0.000 1.301 51 S HN 0.782 nan 8.310 nan 0.000 0.629 52 A N -0.165 122.478 122.820 -0.295 0.000 2.590 52 A HA 0.532 4.851 4.320 -0.002 0.000 0.294 52 A C -0.212 177.269 177.584 -0.172 0.000 1.046 52 A CA -0.041 51.743 52.037 -0.422 0.000 0.684 52 A CB 0.003 18.366 19.000 -1.060 0.000 1.279 52 A HN 1.052 nan 8.150 nan 0.000 0.415 53 H N 0.829 119.874 119.070 -0.043 0.000 2.352 53 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 53 H C 1.560 176.844 175.328 -0.074 0.000 1.097 53 H CA 3.128 59.187 56.048 0.018 0.000 1.311 53 H CB 0.245 30.078 29.762 0.118 0.000 1.377 53 H HN 0.428 nan 8.280 nan 0.000 0.504 54 V N 0.445 120.187 119.914 -0.286 0.000 3.078 54 V HA -0.188 3.931 4.120 -0.002 0.000 0.265 54 V C 1.141 177.108 176.094 -0.211 0.000 1.122 54 V CA 1.126 63.128 62.300 -0.497 0.000 1.141 54 V CB -0.816 30.405 31.823 -1.004 0.000 0.735 54 V HN 0.522 nan 8.190 nan 0.000 0.498 55 Y N -0.108 120.118 120.300 -0.125 0.000 2.561 55 Y HA 0.142 4.691 4.550 -0.002 0.000 0.291 55 Y C 1.649 177.530 175.900 -0.032 0.000 1.141 55 Y CA 0.016 58.128 58.100 0.021 0.000 1.303 55 Y CB -1.165 37.380 38.460 0.142 0.000 1.015 55 Y HN 0.513 nan 8.280 nan 0.000 0.547 56 N N 1.315 120.019 118.700 0.008 0.000 2.740 56 N HA -0.240 4.499 4.740 -0.002 0.000 0.248 56 N C -0.330 175.195 175.510 0.026 0.000 1.062 56 N CA 0.948 53.973 53.050 -0.042 0.000 0.704 56 N CB -1.423 37.032 38.487 -0.053 0.000 0.968 56 N HN 0.611 nan 8.380 nan 0.000 0.547 57 N N -1.891 116.855 118.700 0.077 0.000 2.081 57 N HA 0.117 4.856 4.740 -0.002 0.000 0.230 57 N C 0.676 176.238 175.510 0.088 0.000 1.351 57 N CA 0.061 53.163 53.050 0.087 0.000 0.840 57 N CB 0.013 38.578 38.487 0.130 0.000 1.189 57 N HN 0.370 nan 8.380 nan 0.000 0.503 58 E N 0.957 121.210 120.200 0.088 0.000 2.153 58 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 58 E C 1.240 177.849 176.600 0.015 0.000 0.988 58 E CA 1.026 57.475 56.400 0.082 0.000 0.811 58 E CB 0.121 29.892 29.700 0.119 0.000 0.746 58 E HN 0.596 nan 8.360 nan 0.000 0.466 59 E N 0.845 121.052 120.200 0.013 0.000 2.058 59 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 59 E C 1.947 178.533 176.600 -0.025 0.000 0.997 59 E CA 1.375 57.768 56.400 -0.011 0.000 0.801 59 E CB 0.155 29.852 29.700 -0.004 0.000 0.746 59 E HN 0.129 nan 8.360 nan 0.000 0.450 60 Q N -0.024 119.769 119.800 -0.011 0.000 2.079 60 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 60 Q C 2.233 178.218 176.000 -0.026 0.000 0.974 60 Q CA 1.387 57.177 55.803 -0.021 0.000 0.840 60 Q CB -0.149 28.579 28.738 -0.017 0.000 0.898 60 Q HN 0.177 nan 8.270 nan 0.000 0.430 61 V N 0.168 120.083 119.914 0.002 0.000 2.343 61 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 61 V C 2.106 178.146 176.094 -0.090 0.000 1.051 61 V CA 1.953 64.258 62.300 0.008 0.000 1.036 61 V CB -1.263 30.630 31.823 0.115 0.000 0.654 61 V HN 0.540 nan 8.190 nan 0.000 0.451 62 G N -0.208 108.505 108.800 -0.145 0.000 2.418 62 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 62 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 62 G C 1.573 176.391 174.900 -0.138 0.000 1.158 62 G CA 1.061 46.036 45.100 -0.209 0.000 0.771 62 G HN 0.428 nan 8.290 nan 0.000 0.545 63 L N 1.383 122.549 121.223 -0.094 0.000 2.046 63 L HA 0.162 4.501 4.340 -0.002 0.000 0.208 63 L C 3.053 179.879 176.870 -0.073 0.000 1.077 63 L CA 2.004 56.799 54.840 -0.075 0.000 0.747 63 L CB -0.740 41.285 42.059 -0.058 0.000 0.896 63 L HN 0.238 nan 8.230 nan 0.000 0.432 64 A N -0.215 122.561 122.820 -0.073 0.000 1.877 64 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 64 A C 2.275 179.815 177.584 -0.074 0.000 1.186 64 A CA 2.166 54.159 52.037 -0.072 0.000 0.620 64 A CB -0.879 18.079 19.000 -0.070 0.000 0.822 64 A HN 0.491 nan 8.150 nan 0.000 0.443 65 I N -0.963 119.558 120.570 -0.082 0.000 2.163 65 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 65 I C 2.796 178.867 176.117 -0.077 0.000 1.085 65 I CA 1.684 62.936 61.300 -0.080 0.000 1.347 65 I CB -0.342 37.590 38.000 -0.114 0.000 1.044 65 I HN 0.277 nan 8.210 nan 0.000 0.408 66 R N -0.061 120.386 120.500 -0.088 0.000 2.096 66 R HA -0.144 4.194 4.340 -0.002 0.000 0.235 66 R C 2.552 178.818 176.300 -0.056 0.000 1.127 66 R CA 1.523 57.579 56.100 -0.074 0.000 0.968 66 R CB -0.404 29.849 30.300 -0.079 0.000 0.861 66 R HN 0.255 nan 8.270 nan 0.000 0.440 67 S N 0.480 116.147 115.700 -0.056 0.000 2.368 67 S HA -0.096 4.372 4.470 -0.002 0.000 0.224 67 S C 1.624 176.199 174.600 -0.042 0.000 1.029 67 S CA 1.160 59.332 58.200 -0.047 0.000 0.988 67 S CB 0.087 63.257 63.200 -0.050 0.000 0.838 67 S HN 0.102 nan 8.310 nan 0.000 0.462 68 K N 0.943 121.315 120.400 -0.047 0.000 2.296 68 K HA 0.193 4.512 4.320 -0.002 0.000 0.200 68 K C 1.879 178.462 176.600 -0.028 0.000 1.048 68 K CA 0.593 56.855 56.287 -0.041 0.000 0.966 68 K CB -0.493 31.976 32.500 -0.052 0.000 0.754 68 K HN 0.489 nan 8.250 nan 0.000 0.466 69 I N 0.702 121.255 120.570 -0.028 0.000 2.333 69 I HA -0.171 3.998 4.170 -0.002 0.000 0.246 69 I C 2.277 178.386 176.117 -0.014 0.000 1.106 69 I CA 0.890 62.181 61.300 -0.016 0.000 1.411 69 I CB -0.289 37.698 38.000 -0.021 0.000 1.082 69 I HN -0.013 nan 8.210 nan 0.000 0.420 70 A N 1.084 123.891 122.820 -0.021 0.000 1.969 70 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 70 A C 1.746 179.321 177.584 -0.014 0.000 1.169 70 A CA 1.970 53.996 52.037 -0.018 0.000 0.635 70 A CB -0.574 18.412 19.000 -0.023 0.000 0.810 70 A HN 0.589 nan 8.150 nan 0.000 0.445 71 D N -2.154 118.236 120.400 -0.016 0.000 2.340 71 D HA 0.272 4.911 4.640 -0.002 0.000 0.220 71 D C 1.120 177.416 176.300 -0.007 0.000 1.039 71 D CA 0.831 54.823 54.000 -0.013 0.000 0.866 71 D CB -0.566 40.223 40.800 -0.018 0.000 0.913 71 D HN 0.729 nan 8.370 nan 0.000 0.523 72 G N -0.309 108.489 108.800 -0.003 0.000 2.159 72 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.256 72 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.256 72 G C 1.261 176.166 174.900 0.009 0.000 0.977 72 G CA 0.508 45.611 45.100 0.005 0.000 0.652 72 G HN 0.341 nan 8.290 nan 0.000 0.531 73 S N -1.569 114.132 115.700 0.001 0.000 2.406 73 S HA 0.346 4.815 4.470 -0.002 0.000 0.228 73 S C 0.887 175.495 174.600 0.013 0.000 1.020 73 S CA 1.265 59.465 58.200 -0.000 0.000 0.965 73 S CB 0.471 63.659 63.200 -0.019 0.000 0.798 73 S HN 1.300 nan 8.310 nan 0.000 0.488 74 V N 0.556 120.481 119.914 0.018 0.000 3.178 74 V HA 0.396 4.515 4.120 -0.002 0.000 0.302 74 V C -1.808 174.319 176.094 0.054 0.000 1.262 74 V CA -1.074 61.254 62.300 0.047 0.000 1.030 74 V CB 2.320 34.155 31.823 0.020 0.000 1.074 74 V HN 0.037 nan 8.190 nan 0.000 0.438 75 K N 2.012 122.464 120.400 0.087 0.000 2.118 75 K HA 0.465 4.784 4.320 -0.002 0.000 0.254 75 K C 0.512 177.166 176.600 0.090 0.000 0.961 75 K CA -0.805 55.529 56.287 0.079 0.000 0.876 75 K CB 1.787 34.339 32.500 0.087 0.000 1.077 75 K HN 0.599 nan 8.250 nan 0.000 0.440 76 R N 2.086 122.628 120.500 0.069 0.000 2.105 76 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 76 R C 1.737 178.117 176.300 0.133 0.000 1.135 76 R CA 1.975 58.115 56.100 0.066 0.000 0.967 76 R CB -0.127 30.191 30.300 0.030 0.000 0.861 76 R HN 0.729 nan 8.270 nan 0.000 0.442 77 E N -0.553 119.740 120.200 0.155 0.000 2.409 77 E HA -0.155 4.193 4.350 -0.002 0.000 0.198 77 E C -0.054 176.687 176.600 0.235 0.000 1.024 77 E CA 1.084 57.598 56.400 0.191 0.000 0.861 77 E CB -0.012 29.779 29.700 0.153 0.000 0.788 77 E HN 0.374 nan 8.360 nan 0.000 0.521 78 D N 0.627 121.173 120.400 0.243 0.000 2.402 78 D HA 0.203 4.842 4.640 -0.002 0.000 0.216 78 D C 0.002 176.492 176.300 0.317 0.000 1.128 78 D CA -0.120 54.081 54.000 0.335 0.000 0.833 78 D CB 0.614 41.627 40.800 0.355 0.000 0.971 78 D HN 0.138 nan 8.370 nan 0.000 0.503 79 I N 0.950 121.671 120.570 0.251 0.000 2.433 79 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 79 I C -0.647 175.646 176.117 0.293 0.000 1.001 79 I CA -0.873 60.569 61.300 0.236 0.000 1.119 79 I CB 1.474 39.560 38.000 0.144 0.000 1.289 79 I HN -0.198 nan 8.210 nan 0.000 0.438 80 F N 8.319 128.378 119.950 0.182 0.000 2.325 80 F HA 0.352 4.878 4.527 -0.002 0.000 0.369 80 F C -0.916 174.978 175.800 0.155 0.000 1.095 80 F CA -0.671 57.406 58.000 0.127 0.000 1.082 80 F CB 0.616 39.634 39.000 0.029 0.000 1.289 80 F HN 0.360 nan 8.300 nan 0.000 0.462 81 Y N 4.882 125.121 120.300 -0.103 0.000 2.331 81 Y HA 0.529 5.078 4.550 -0.001 0.000 0.338 81 Y C -0.531 175.330 175.900 -0.065 0.000 0.992 81 Y CA -0.539 57.565 58.100 0.006 0.000 1.121 81 Y CB 1.237 39.681 38.460 -0.026 0.000 1.184 81 Y HN 0.483 nan 8.280 nan 0.000 0.469 82 T N 5.010 119.091 114.554 -0.788 0.000 2.794 82 T HA 0.455 4.803 4.350 -0.002 0.000 0.280 82 T C -0.759 173.481 174.700 -0.767 0.000 0.987 82 T CA -0.589 61.193 62.100 -0.530 0.000 0.993 82 T CB 1.279 70.102 68.868 -0.076 0.000 0.939 82 T HN 0.612 nan 8.240 nan 0.000 0.449 83 S N 2.153 117.698 115.700 -0.259 0.000 2.715 83 S HA 0.759 5.228 4.470 -0.002 0.000 0.307 83 S C -1.404 173.247 174.600 0.086 0.000 1.119 83 S CA -0.866 57.348 58.200 0.023 0.000 0.937 83 S CB 0.894 64.283 63.200 0.315 0.000 1.150 83 S HN 0.617 nan 8.310 nan 0.000 0.521 84 K N 1.291 121.713 120.400 0.035 0.000 2.498 84 K HA 0.417 4.736 4.320 -0.002 0.000 0.254 84 K C -1.655 174.924 176.600 -0.035 0.000 0.933 84 K CA -0.808 55.373 56.287 -0.177 0.000 0.806 84 K CB 1.904 34.207 32.500 -0.330 0.000 1.301 84 K HN 0.458 nan 8.250 nan 0.000 0.432 85 L N 3.451 124.502 121.223 -0.288 0.000 2.315 85 L HA 0.225 4.564 4.340 -0.002 0.000 0.283 85 L C -0.298 176.723 176.870 0.252 0.000 1.089 85 L CA -0.014 54.810 54.840 -0.027 0.000 0.833 85 L CB 0.171 42.111 42.059 -0.198 0.000 1.170 85 L HN 0.631 nan 8.230 nan 0.000 0.442 86 W N 4.440 125.807 121.300 0.112 0.000 2.161 86 W HA 0.060 4.719 4.660 -0.002 0.000 0.344 86 W C 0.729 177.212 176.519 -0.060 0.000 1.262 86 W CA -0.456 56.928 57.345 0.065 0.000 1.270 86 W CB 1.241 30.763 29.460 0.104 0.000 1.126 86 W HN 0.648 nan 8.180 nan 0.000 0.598 87 S N 1.682 116.501 115.700 -1.467 0.000 2.507 87 S HA -0.219 4.250 4.470 -0.002 0.000 0.235 87 S C 1.301 175.371 174.600 -0.885 0.000 0.988 87 S CA 1.223 58.551 58.200 -1.452 0.000 0.944 87 S CB -0.311 61.950 63.200 -1.565 0.000 0.762 87 S HN 0.515 nan 8.310 nan 0.000 0.526 88 N N 0.443 118.868 118.700 -0.458 0.000 2.461 88 N HA 0.062 4.801 4.740 -0.002 0.000 0.188 88 N C 0.195 175.666 175.510 -0.064 0.000 1.134 88 N CA 0.220 53.195 53.050 -0.126 0.000 0.878 88 N CB -0.034 38.511 38.487 0.097 0.000 0.972 88 N HN 0.079 nan 8.380 nan 0.000 0.456 89 S N -0.701 114.951 115.700 -0.079 0.000 2.843 89 S HA 0.206 4.675 4.470 -0.002 0.000 0.249 89 S C 0.436 175.105 174.600 0.115 0.000 1.047 89 S CA -0.607 57.613 58.200 0.033 0.000 1.042 89 S CB -0.248 62.993 63.200 0.069 0.000 0.936 89 S HN 0.433 nan 8.310 nan 0.000 0.531 90 H N 1.382 120.445 119.070 -0.012 0.000 2.462 90 H HA 0.125 4.680 4.556 -0.002 0.000 0.292 90 H C 0.788 176.130 175.328 0.023 0.000 1.049 90 H CA 0.284 56.333 56.048 0.002 0.000 1.334 90 H CB 0.274 30.024 29.762 -0.021 0.000 1.404 90 H HN 0.186 nan 8.280 nan 0.000 0.544 91 R N 2.010 122.595 120.500 0.143 0.000 2.585 91 R HA -0.063 4.275 4.340 -0.002 0.000 0.275 91 R C -1.567 174.780 176.300 0.079 0.000 1.018 91 R CA -1.044 55.111 56.100 0.092 0.000 1.072 91 R CB 0.205 30.544 30.300 0.065 0.000 0.953 91 R HN 0.247 nan 8.270 nan 0.000 0.419 92 P HA -0.255 nan 4.420 nan 0.000 0.216 92 P C 0.726 178.052 177.300 0.044 0.000 1.153 92 P CA 1.485 64.617 63.100 0.052 0.000 0.858 92 P CB 0.087 31.812 31.700 0.042 0.000 0.789 93 E N 0.181 120.405 120.200 0.040 0.000 2.478 93 E HA -0.086 4.263 4.350 -0.002 0.000 0.198 93 E C 1.660 178.282 176.600 0.036 0.000 1.046 93 E CA 0.701 57.121 56.400 0.032 0.000 0.870 93 E CB -0.879 28.837 29.700 0.027 0.000 0.818 93 E HN 0.354 nan 8.360 nan 0.000 0.527 94 L N 0.364 121.616 121.223 0.047 0.000 2.693 94 L HA 0.135 4.473 4.340 -0.002 0.000 0.235 94 L C 2.066 178.975 176.870 0.066 0.000 1.127 94 L CA -0.156 54.713 54.840 0.049 0.000 0.914 94 L CB 0.379 42.469 42.059 0.051 0.000 1.193 94 L HN -0.098 nan 8.230 nan 0.000 0.502 95 V N 0.382 120.343 119.914 0.079 0.000 2.270 95 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 95 V C 2.643 178.800 176.094 0.105 0.000 1.043 95 V CA 1.928 64.298 62.300 0.117 0.000 1.014 95 V CB -0.470 31.419 31.823 0.109 0.000 0.645 95 V HN 0.459 nan 8.190 nan 0.000 0.447 96 R N 0.376 120.906 120.500 0.050 0.000 2.081 96 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 96 R C -0.075 176.224 176.300 -0.003 0.000 1.131 96 R CA 1.762 57.867 56.100 0.008 0.000 0.960 96 R CB -1.273 29.023 30.300 -0.007 0.000 0.856 96 R HN 0.418 nan 8.270 nan 0.000 0.436 97 P HA -0.132 nan 4.420 nan 0.000 0.216 97 P C 0.774 178.070 177.300 -0.006 0.000 1.153 97 P CA 2.059 65.160 63.100 0.001 0.000 0.858 97 P CB -0.064 31.642 31.700 0.010 0.000 0.789 98 A N -0.822 122.008 122.820 0.018 0.000 1.898 98 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 98 A C 2.115 179.707 177.584 0.013 0.000 1.181 98 A CA 1.386 53.428 52.037 0.009 0.000 0.620 98 A CB -1.624 17.425 19.000 0.081 0.000 0.819 98 A HN 0.152 nan 8.150 nan 0.000 0.442 99 L N 0.244 121.456 121.223 -0.019 0.000 2.056 99 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 99 L C 2.109 178.882 176.870 -0.162 0.000 1.078 99 L CA 2.340 57.025 54.840 -0.259 0.000 0.749 99 L CB -0.774 40.976 42.059 -0.515 0.000 0.901 99 L HN 0.520 nan 8.230 nan 0.000 0.433 100 E N -0.707 119.436 120.200 -0.095 0.000 2.110 100 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 100 E C 2.276 178.853 176.600 -0.039 0.000 0.988 100 E CA 1.157 57.520 56.400 -0.063 0.000 0.804 100 E CB -0.174 29.501 29.700 -0.041 0.000 0.745 100 E HN 0.460 nan 8.360 nan 0.000 0.458 101 R N 0.656 121.138 120.500 -0.029 0.000 2.075 101 R HA -0.102 4.236 4.340 -0.002 0.000 0.232 101 R C 2.352 178.666 176.300 0.023 0.000 1.126 101 R CA 1.578 57.675 56.100 -0.006 0.000 0.963 101 R CB -0.065 30.220 30.300 -0.024 0.000 0.858 101 R HN -0.037 nan 8.270 nan 0.000 0.435 102 S N 0.933 116.651 115.700 0.030 0.000 2.356 102 S HA -0.104 4.364 4.470 -0.002 0.000 0.223 102 S C 1.851 176.467 174.600 0.027 0.000 1.032 102 S CA 1.352 59.603 58.200 0.086 0.000 1.005 102 S CB -0.205 63.072 63.200 0.128 0.000 0.867 102 S HN 0.290 nan 8.310 nan 0.000 0.449 103 L N 1.157 122.365 121.223 -0.026 0.000 2.083 103 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 103 L C 2.525 179.367 176.870 -0.046 0.000 1.083 103 L CA 1.258 56.066 54.840 -0.053 0.000 0.752 103 L CB -0.402 41.615 42.059 -0.070 0.000 0.899 103 L HN 0.273 nan 8.230 nan 0.000 0.433 104 K N 0.538 120.922 120.400 -0.026 0.000 2.097 104 K HA -0.162 4.156 4.320 -0.002 0.000 0.205 104 K C 1.753 178.344 176.600 -0.015 0.000 1.050 104 K CA 1.621 57.896 56.287 -0.020 0.000 0.938 104 K CB -0.015 32.480 32.500 -0.009 0.000 0.718 104 K HN 0.389 nan 8.250 nan 0.000 0.442 105 N N 0.186 118.888 118.700 0.003 0.000 2.142 105 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 105 N C 1.699 177.192 175.510 -0.028 0.000 1.023 105 N CA 0.948 54.002 53.050 0.007 0.000 0.852 105 N CB 0.013 38.529 38.487 0.048 0.000 0.998 105 N HN 0.093 nan 8.380 nan 0.000 0.424 106 L N 0.431 121.621 121.223 -0.056 0.000 2.217 106 L HA -0.014 4.325 4.340 -0.002 0.000 0.211 106 L C 0.416 177.211 176.870 -0.125 0.000 1.107 106 L CA 0.485 55.249 54.840 -0.126 0.000 0.783 106 L CB -0.096 41.841 42.059 -0.203 0.000 0.919 106 L HN 0.170 nan 8.230 nan 0.000 0.442 107 Q N 0.042 119.785 119.800 -0.094 0.000 2.487 107 Q HA -0.173 4.166 4.340 -0.002 0.000 0.279 107 Q C -0.618 175.312 176.000 -0.117 0.000 1.228 107 Q CA 0.914 56.664 55.803 -0.087 0.000 0.873 107 Q CB -2.109 26.586 28.738 -0.072 0.000 1.260 107 Q HN 0.442 nan 8.270 nan 0.000 0.471 108 L N -0.459 120.674 121.223 -0.149 0.000 2.330 108 L HA 0.350 4.689 4.340 -0.002 0.000 0.271 108 L C 1.328 178.101 176.870 -0.162 0.000 1.013 108 L CA -0.856 53.864 54.840 -0.200 0.000 0.816 108 L CB 1.016 42.897 42.059 -0.296 0.000 1.287 108 L HN -0.177 nan 8.230 nan 0.000 0.435 109 D N 0.218 120.517 120.400 -0.169 0.000 2.234 109 D HA -0.019 4.619 4.640 -0.002 0.000 0.205 109 D C -0.481 175.838 176.300 0.033 0.000 0.962 109 D CA 1.500 55.472 54.000 -0.045 0.000 0.855 109 D CB 0.223 41.054 40.800 0.052 0.000 0.951 109 D HN 0.445 nan 8.370 nan 0.000 0.500 110 Y N -2.170 118.090 120.300 -0.068 0.000 2.656 110 Y HA 0.468 5.017 4.550 -0.002 0.000 0.334 110 Y C -0.841 175.022 175.900 -0.061 0.000 1.179 110 Y CA -1.716 56.334 58.100 -0.083 0.000 1.050 110 Y CB 0.876 39.283 38.460 -0.090 0.000 1.308 110 Y HN -0.236 nan 8.280 nan 0.000 0.456 111 V N -1.152 118.839 119.914 0.128 0.000 2.713 111 V HA 0.433 4.552 4.120 -0.002 0.000 0.307 111 V C 0.058 176.220 176.094 0.114 0.000 1.052 111 V CA -0.442 61.929 62.300 0.118 0.000 0.967 111 V CB 1.906 33.794 31.823 0.108 0.000 1.019 111 V HN 1.007 nan 8.190 nan 0.000 0.459 112 D N 1.114 121.455 120.400 -0.098 0.000 2.224 112 D HA 0.095 4.733 4.640 -0.002 0.000 0.205 112 D C 0.080 176.072 176.300 -0.513 0.000 0.965 112 D CA 1.379 55.115 54.000 -0.441 0.000 0.852 112 D CB 0.693 40.853 40.800 -1.067 0.000 0.947 112 D HN 0.430 nan 8.370 nan 0.000 0.494 113 L N -0.106 120.913 121.223 -0.341 0.000 2.493 113 L HA 0.336 4.675 4.340 -0.002 0.000 0.265 113 L C -2.043 174.859 176.870 0.053 0.000 0.954 113 L CA -0.930 53.842 54.840 -0.114 0.000 0.844 113 L CB 2.189 44.239 42.059 -0.015 0.000 1.302 113 L HN -0.245 nan 8.230 nan 0.000 0.405 114 Y N 4.953 125.214 120.300 -0.065 0.000 2.350 114 Y HA 0.751 5.300 4.550 -0.002 0.000 0.338 114 Y C -1.412 174.491 175.900 0.005 0.000 0.961 114 Y CA -1.095 56.983 58.100 -0.037 0.000 1.100 114 Y CB 1.518 39.953 38.460 -0.041 0.000 1.179 114 Y HN 0.571 nan 8.280 nan 0.000 0.454 115 L N 6.364 127.450 121.223 -0.229 0.000 2.342 115 L HA 0.544 4.883 4.340 -0.002 0.000 0.271 115 L C -0.428 176.291 176.870 -0.252 0.000 1.008 115 L CA -1.164 53.577 54.840 -0.165 0.000 0.818 115 L CB 2.199 44.205 42.059 -0.088 0.000 1.296 115 L HN 0.513 nan 8.230 nan 0.000 0.427 116 I N 1.553 122.074 120.570 -0.082 0.000 2.494 116 I HA -0.045 4.124 4.170 -0.002 0.000 0.289 116 I C 1.284 177.491 176.117 0.151 0.000 1.106 116 I CA 0.225 61.541 61.300 0.026 0.000 1.369 116 I CB 0.502 38.554 38.000 0.087 0.000 1.410 116 I HN 0.705 nan 8.210 nan 0.000 0.523 117 H N 6.106 125.250 119.070 0.124 0.000 2.326 117 H HA -0.001 4.553 4.556 -0.002 0.000 0.301 117 H C -0.188 175.348 175.328 0.346 0.000 1.081 117 H CA 1.048 57.231 56.048 0.225 0.000 1.334 117 H CB 0.487 30.442 29.762 0.321 0.000 1.385 117 H HN 0.522 nan 8.280 nan 0.000 0.504 118 F N -0.645 119.438 119.950 0.222 0.000 2.615 118 F HA 0.260 4.785 4.527 -0.002 0.000 0.312 118 F C -2.207 173.612 175.800 0.032 0.000 1.119 118 F CA -2.329 55.703 58.000 0.054 0.000 0.979 118 F CB 1.921 40.785 39.000 -0.227 0.000 1.266 118 F HN -0.162 nan 8.300 nan 0.000 0.444 119 P HA 0.011 nan 4.420 nan 0.000 0.241 119 P C -0.139 177.009 177.300 -0.252 0.000 1.191 119 P CA 0.661 63.484 63.100 -0.461 0.000 0.771 119 P CB 0.431 31.589 31.700 -0.902 0.000 0.929 120 V N 0.938 120.739 119.914 -0.188 0.000 2.465 120 V HA 0.165 4.283 4.120 -0.002 0.000 0.279 120 V C 0.647 176.762 176.094 0.034 0.000 1.045 120 V CA -0.075 62.248 62.300 0.038 0.000 0.938 120 V CB 1.150 33.126 31.823 0.256 0.000 0.986 120 V HN 0.017 nan 8.190 nan 0.000 0.467 121 S N 3.781 119.541 115.700 0.099 0.000 2.554 121 S HA 0.700 5.168 4.470 -0.002 0.000 0.278 121 S C -0.186 174.415 174.600 0.001 0.000 1.242 121 S CA -0.614 57.558 58.200 -0.048 0.000 1.051 121 S CB 1.716 65.004 63.200 0.147 0.000 0.986 121 S HN 0.838 nan 8.310 nan 0.000 0.502 122 V N 0.167 119.988 119.914 -0.156 0.000 3.001 122 V HA 0.636 4.754 4.120 -0.002 0.000 0.314 122 V C -0.329 175.740 176.094 -0.042 0.000 1.099 122 V CA -1.334 60.929 62.300 -0.062 0.000 0.989 122 V CB 1.440 33.227 31.823 -0.059 0.000 1.040 122 V HN 0.789 nan 8.190 nan 0.000 0.434 123 K N 2.907 123.307 120.400 0.000 0.000 2.436 123 K HA 0.318 4.637 4.320 -0.002 0.000 0.275 123 K C -2.322 174.289 176.600 0.019 0.000 0.999 123 K CA -1.118 55.179 56.287 0.017 0.000 0.980 123 K CB 0.506 33.022 32.500 0.027 0.000 0.919 123 K HN 0.668 nan 8.250 nan 0.000 0.484 124 P HA 0.172 nan 4.420 nan 0.000 0.269 124 P C -0.335 176.992 177.300 0.046 0.000 1.215 124 P CA -0.098 63.022 63.100 0.034 0.000 0.780 124 P CB 1.033 32.753 31.700 0.032 0.000 0.898 125 G N 1.122 109.957 108.800 0.059 0.000 2.369 125 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.293 125 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.293 125 G C 0.133 175.082 174.900 0.083 0.000 1.301 125 G CA -0.453 44.684 45.100 0.061 0.000 0.913 125 G HN 0.279 nan 8.290 nan 0.000 0.540 126 E N 0.303 120.549 120.200 0.077 0.000 2.208 126 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 126 E C 0.850 177.511 176.600 0.103 0.000 0.988 126 E CA 0.736 57.191 56.400 0.090 0.000 0.828 126 E CB -0.000 29.741 29.700 0.068 0.000 0.763 126 E HN 0.612 nan 8.360 nan 0.000 0.478 127 E N 1.016 121.271 120.200 0.092 0.000 2.351 127 E HA 0.009 4.358 4.350 -0.002 0.000 0.266 127 E C 1.373 178.064 176.600 0.152 0.000 1.031 127 E CA -0.143 56.316 56.400 0.097 0.000 0.911 127 E CB 1.291 31.037 29.700 0.076 0.000 0.986 127 E HN -0.037 nan 8.360 nan 0.000 0.446 128 V N 1.487 121.497 119.914 0.159 0.000 2.871 128 V HA 0.033 4.152 4.120 -0.002 0.000 0.256 128 V C 0.975 177.318 176.094 0.416 0.000 1.082 128 V CA 0.835 63.301 62.300 0.278 0.000 1.105 128 V CB -0.244 31.584 31.823 0.007 0.000 0.713 128 V HN 0.538 nan 8.190 nan 0.000 0.473 129 I N 3.402 124.127 120.570 0.257 0.000 2.782 129 I HA 0.345 4.514 4.170 -0.002 0.000 0.279 129 I C -2.672 173.515 176.117 0.117 0.000 1.247 129 I CA -1.536 59.917 61.300 0.255 0.000 1.062 129 I CB 1.719 39.868 38.000 0.248 0.000 1.421 129 I HN 0.148 nan 8.210 nan 0.000 0.558 130 P HA 0.206 nan 4.420 nan 0.000 0.271 130 P C -0.655 176.636 177.300 -0.014 0.000 1.226 130 P CA 0.097 63.219 63.100 0.036 0.000 0.765 130 P CB 1.231 32.951 31.700 0.034 0.000 0.835 138 L N 5.026 126.099 121.223 -0.250 0.000 2.352 138 L HA 0.423 4.762 4.340 -0.002 0.000 0.272 138 L C -0.636 176.149 176.870 -0.142 0.000 1.109 138 L CA 0.080 54.846 54.840 -0.125 0.000 0.952 138 L CB -0.202 41.834 42.059 -0.038 0.000 1.314 138 L HN 0.221 nan 8.230 nan 0.000 0.427 139 F N 1.264 121.258 119.950 0.073 0.000 2.450 139 F HA 0.218 4.744 4.527 -0.002 0.000 0.339 139 F C 0.757 176.582 175.800 0.041 0.000 1.146 139 F CA -0.065 57.977 58.000 0.069 0.000 1.267 139 F CB 0.641 39.685 39.000 0.073 0.000 1.178 139 F HN 0.347 nan 8.300 nan 0.000 0.585 140 D N -0.228 120.313 120.400 0.234 0.000 2.419 140 D HA 0.364 5.003 4.640 -0.002 0.000 0.234 140 D C -1.198 175.172 176.300 0.117 0.000 1.014 140 D CA -0.471 53.608 54.000 0.132 0.000 0.919 140 D CB 1.771 42.616 40.800 0.076 0.000 1.366 140 D HN 0.364 nan 8.370 nan 0.000 0.490 141 T N 1.454 116.056 114.554 0.080 0.000 2.801 141 T HA 0.527 4.876 4.350 -0.002 0.000 0.306 141 T C -0.683 174.047 174.700 0.050 0.000 1.020 141 T CA -0.502 61.631 62.100 0.055 0.000 0.948 141 T CB 0.565 69.455 68.868 0.037 0.000 0.962 141 T HN 0.142 nan 8.240 nan 0.000 0.465 142 V N 2.707 122.653 119.914 0.053 0.000 2.709 142 V HA 0.386 4.505 4.120 -0.002 0.000 0.308 142 V C -0.437 175.668 176.094 0.019 0.000 1.062 142 V CA -1.129 61.202 62.300 0.052 0.000 0.901 142 V CB 2.299 34.181 31.823 0.099 0.000 1.003 142 V HN 0.725 nan 8.190 nan 0.000 0.425 143 D N 3.131 123.539 120.400 0.014 0.000 2.338 143 D HA 0.227 4.865 4.640 -0.002 0.000 0.255 143 D C 0.962 177.262 176.300 0.000 0.000 1.237 143 D CA 0.073 54.072 54.000 -0.001 0.000 0.883 143 D CB 1.248 42.053 40.800 0.008 0.000 1.087 143 D HN 0.473 nan 8.370 nan 0.000 0.485 144 L N 2.933 124.136 121.223 -0.032 0.000 2.362 144 L HA -0.150 4.189 4.340 -0.002 0.000 0.219 144 L C 2.316 179.234 176.870 0.080 0.000 1.134 144 L CA 0.332 55.160 54.840 -0.020 0.000 0.807 144 L CB -0.161 41.849 42.059 -0.082 0.000 0.927 144 L HN 0.535 nan 8.230 nan 0.000 0.447 145 C N -0.323 119.017 119.300 0.067 0.000 2.440 145 C HA -0.110 4.349 4.460 -0.002 0.000 0.278 145 C C 3.096 178.177 174.990 0.151 0.000 1.295 145 C CA 0.765 59.855 59.018 0.120 0.000 1.738 145 C CB -0.957 26.822 27.740 0.064 0.000 1.987 145 C HN 0.628 nan 8.230 nan 0.000 0.492 146 A N 0.471 123.347 122.820 0.093 0.000 1.897 146 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 146 A C 2.187 179.823 177.584 0.087 0.000 1.181 146 A CA 2.299 54.383 52.037 0.078 0.000 0.620 146 A CB -1.056 17.975 19.000 0.051 0.000 0.821 146 A HN 0.545 nan 8.150 nan 0.000 0.443 147 T N -1.174 113.434 114.554 0.090 0.000 2.684 147 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 147 T C 1.645 176.421 174.700 0.126 0.000 1.036 147 T CA 1.253 63.404 62.100 0.085 0.000 1.148 147 T CB -0.399 68.486 68.868 0.028 0.000 0.863 147 T HN 0.689 nan 8.240 nan 0.000 0.436 148 W N 1.962 123.268 121.300 0.009 0.000 2.358 148 W HA -0.124 4.535 4.660 -0.002 0.000 0.303 148 W C 2.003 178.550 176.519 0.047 0.000 1.208 148 W CA 1.260 58.621 57.345 0.027 0.000 1.274 148 W CB -0.164 29.315 29.460 0.031 0.000 1.138 148 W HN 0.418 nan 8.180 nan 0.000 0.515 149 E N 0.092 120.331 120.200 0.064 0.000 2.118 149 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 149 E C 2.352 178.902 176.600 -0.082 0.000 0.992 149 E CA 1.445 57.832 56.400 -0.021 0.000 0.804 149 E CB -0.326 29.397 29.700 0.039 0.000 0.741 149 E HN 0.226 nan 8.360 nan 0.000 0.458 150 A N 0.727 123.516 122.820 -0.051 0.000 1.969 150 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 150 A C 2.086 179.615 177.584 -0.091 0.000 1.169 150 A CA 1.007 53.019 52.037 -0.041 0.000 0.635 150 A CB -0.225 18.779 19.000 0.007 0.000 0.810 150 A HN 0.136 nan 8.150 nan 0.000 0.445 151 M N -0.261 119.221 119.600 -0.196 0.000 2.117 151 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 151 M C 1.879 177.974 176.300 -0.342 0.000 1.065 151 M CA 1.513 56.635 55.300 -0.297 0.000 1.114 151 M CB -1.434 30.814 32.600 -0.587 0.000 1.361 151 M HN 0.536 nan 8.290 nan 0.000 0.408 152 E N 0.296 120.250 120.200 -0.411 0.000 2.118 152 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 152 E C 2.035 178.628 176.600 -0.011 0.000 0.992 152 E CA 1.074 57.391 56.400 -0.138 0.000 0.804 152 E CB -0.131 29.527 29.700 -0.071 0.000 0.741 152 E HN 0.516 nan 8.360 nan 0.000 0.458 153 K N 0.187 120.559 120.400 -0.047 0.000 2.147 153 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 153 K C 2.251 178.833 176.600 -0.030 0.000 1.049 153 K CA 1.032 57.309 56.287 -0.017 0.000 0.936 153 K CB -0.147 32.342 32.500 -0.018 0.000 0.722 153 K HN 0.200 nan 8.250 nan 0.000 0.446 154 C N 1.147 120.412 119.300 -0.057 0.000 2.440 154 C HA -0.072 4.387 4.460 -0.002 0.000 0.278 154 C C 2.634 177.573 174.990 -0.085 0.000 1.295 154 C CA 0.584 59.561 59.018 -0.068 0.000 1.738 154 C CB -0.472 27.228 27.740 -0.067 0.000 1.987 154 C HN 0.492 nan 8.230 nan 0.000 0.492 155 K N 0.894 121.229 120.400 -0.108 0.000 2.057 155 K HA -0.154 4.164 4.320 -0.002 0.000 0.206 155 K C 1.477 178.018 176.600 -0.099 0.000 1.050 155 K CA 1.724 57.916 56.287 -0.158 0.000 0.935 155 K CB -0.229 32.083 32.500 -0.313 0.000 0.715 155 K HN 0.340 nan 8.250 nan 0.000 0.439 156 D N 0.338 120.733 120.400 -0.008 0.000 2.218 156 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 156 D C 1.516 177.814 176.300 -0.003 0.000 0.976 156 D CA 1.174 55.195 54.000 0.035 0.000 0.853 156 D CB 0.018 40.873 40.800 0.091 0.000 0.939 156 D HN 0.387 nan 8.370 nan 0.000 0.481 157 A N -0.315 122.492 122.820 -0.023 0.000 2.206 157 A HA 0.337 4.656 4.320 -0.002 0.000 0.211 157 A C 1.840 179.399 177.584 -0.041 0.000 1.158 157 A CA 1.237 53.258 52.037 -0.027 0.000 0.761 157 A CB -0.156 18.826 19.000 -0.029 0.000 0.801 157 A HN 0.254 nan 8.150 nan 0.000 0.473 158 G N -1.213 107.549 108.800 -0.063 0.000 2.159 158 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.256 158 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.256 158 G C 0.772 175.626 174.900 -0.076 0.000 0.977 158 G CA 0.512 45.557 45.100 -0.091 0.000 0.652 158 G HN 0.446 nan 8.290 nan 0.000 0.531 159 L N -0.278 120.909 121.223 -0.061 0.000 2.313 159 L HA 0.459 4.798 4.340 -0.002 0.000 0.214 159 L C 1.582 178.423 176.870 -0.049 0.000 1.119 159 L CA 1.191 56.005 54.840 -0.043 0.000 0.809 159 L CB -0.036 41.969 42.059 -0.089 0.000 0.933 159 L HN 0.562 nan 8.230 nan 0.000 0.449 160 A N -0.790 121.975 122.820 -0.092 0.000 2.353 160 A HA 0.409 4.727 4.320 -0.002 0.000 0.299 160 A C 0.467 177.959 177.584 -0.155 0.000 1.089 160 A CA -0.664 51.317 52.037 -0.093 0.000 0.736 160 A CB 1.132 20.088 19.000 -0.073 0.000 1.195 160 A HN -0.140 nan 8.150 nan 0.000 0.447 161 K N 0.748 121.017 120.400 -0.217 0.000 2.097 161 K HA 0.065 4.384 4.320 -0.002 0.000 0.205 161 K C 0.325 176.766 176.600 -0.265 0.000 1.050 161 K CA 1.168 57.240 56.287 -0.359 0.000 0.938 161 K CB -0.015 32.098 32.500 -0.645 0.000 0.718 161 K HN 0.590 nan 8.250 nan 0.000 0.442 162 S N 0.068 115.656 115.700 -0.188 0.000 2.599 162 S HA 0.621 5.090 4.470 -0.002 0.000 0.287 162 S C -0.291 174.295 174.600 -0.023 0.000 1.105 162 S CA -0.944 57.220 58.200 -0.061 0.000 0.899 162 S CB 2.118 65.347 63.200 0.048 0.000 1.100 162 S HN 0.241 nan 8.310 nan 0.000 0.482 163 I N -1.116 119.465 120.570 0.019 0.000 2.689 163 I HA 1.030 5.199 4.170 -0.002 0.000 0.299 163 I C 0.027 176.302 176.117 0.262 0.000 1.059 163 I CA -0.770 60.568 61.300 0.064 0.000 1.055 163 I CB 1.930 39.832 38.000 -0.163 0.000 1.243 163 I HN 0.755 nan 8.210 nan 0.000 0.425 164 G N 3.148 112.115 108.800 0.278 0.000 2.706 164 G HA2 0.709 4.668 3.960 -0.002 0.000 0.307 164 G HA3 0.709 4.668 3.960 -0.002 0.000 0.307 164 G C -1.157 173.805 174.900 0.103 0.000 1.307 164 G CA -0.234 45.006 45.100 0.233 0.000 0.790 164 G HN 1.091 nan 8.290 nan 0.000 0.503 165 V N -2.991 116.835 119.914 -0.146 0.000 3.141 165 V HA 0.955 5.074 4.120 -0.002 0.000 0.312 165 V C -0.382 175.597 176.094 -0.192 0.000 1.157 165 V CA -0.644 61.406 62.300 -0.417 0.000 1.041 165 V CB 1.473 32.498 31.823 -1.330 0.000 1.071 165 V HN 1.342 nan 8.190 nan 0.000 0.441 166 S N 1.303 116.956 115.700 -0.077 0.000 2.548 166 S HA 0.548 5.017 4.470 -0.002 0.000 0.276 166 S C -0.176 174.659 174.600 0.392 0.000 1.129 166 S CA -0.102 58.221 58.200 0.205 0.000 0.931 166 S CB 0.906 64.259 63.200 0.255 0.000 1.068 166 S HN 1.266 nan 8.310 nan 0.000 0.480 167 N N 1.266 120.237 118.700 0.451 0.000 2.747 167 N HA -0.144 4.595 4.740 -0.002 0.000 0.249 167 N C -1.214 174.469 175.510 0.288 0.000 1.107 167 N CA 0.840 54.159 53.050 0.448 0.000 0.707 167 N CB -1.396 37.395 38.487 0.508 0.000 1.054 167 N HN 0.433 nan 8.380 nan 0.000 0.555 168 F N 1.506 121.464 119.950 0.013 0.000 2.399 168 F HA 0.342 4.868 4.527 -0.002 0.000 0.334 168 F C 1.391 177.188 175.800 -0.005 0.000 1.097 168 F CA -1.213 56.745 58.000 -0.070 0.000 1.076 168 F CB 0.833 39.791 39.000 -0.071 0.000 1.162 168 F HN 0.081 nan 8.300 nan 0.000 0.495 169 N N 0.576 119.292 118.700 0.027 0.000 2.538 169 N HA 0.111 4.849 4.740 -0.002 0.000 0.292 169 N C 1.116 176.617 175.510 -0.016 0.000 1.262 169 N CA -0.327 52.736 53.050 0.022 0.000 0.976 169 N CB -0.196 38.250 38.487 -0.069 0.000 1.161 169 N HN 0.699 nan 8.380 nan 0.000 0.598 170 H N -0.574 118.332 119.070 -0.273 0.000 2.319 170 H HA -0.139 4.416 4.556 -0.002 0.000 0.297 170 H C 1.907 176.983 175.328 -0.421 0.000 1.097 170 H CA 1.619 57.359 56.048 -0.514 0.000 1.285 170 H CB 0.255 29.500 29.762 -0.862 0.000 1.368 170 H HN 0.592 nan 8.280 nan 0.000 0.495 171 R N 0.455 120.701 120.500 -0.424 0.000 2.083 171 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 171 R C 2.651 178.774 176.300 -0.296 0.000 1.137 171 R CA 1.607 57.465 56.100 -0.403 0.000 0.951 171 R CB -0.191 29.927 30.300 -0.303 0.000 0.851 171 R HN 0.348 nan 8.270 nan 0.000 0.434 172 L N 0.607 121.672 121.223 -0.264 0.000 2.093 172 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 172 L C 2.477 179.336 176.870 -0.017 0.000 1.085 172 L CA 1.000 55.682 54.840 -0.264 0.000 0.755 172 L CB -0.357 41.328 42.059 -0.624 0.000 0.904 172 L HN 0.265 nan 8.230 nan 0.000 0.435 173 L N -0.718 120.554 121.223 0.082 0.000 2.017 173 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 173 L C 2.742 179.646 176.870 0.057 0.000 1.073 173 L CA 1.140 56.070 54.840 0.150 0.000 0.745 173 L CB -0.550 41.688 42.059 0.298 0.000 0.894 173 L HN 0.270 nan 8.230 nan 0.000 0.432 174 E N -0.267 119.904 120.200 -0.049 0.000 2.110 174 E HA -0.267 4.081 4.350 -0.002 0.000 0.193 174 E C 2.127 178.681 176.600 -0.078 0.000 0.988 174 E CA 1.308 57.670 56.400 -0.063 0.000 0.804 174 E CB -0.167 29.390 29.700 -0.238 0.000 0.745 174 E HN 0.480 nan 8.360 nan 0.000 0.458 175 M N 0.274 119.808 119.600 -0.109 0.000 2.117 175 M HA -0.178 4.300 4.480 -0.002 0.000 0.262 175 M C 1.865 178.117 176.300 -0.081 0.000 1.065 175 M CA 1.255 56.497 55.300 -0.097 0.000 1.114 175 M CB 0.096 32.625 32.600 -0.119 0.000 1.361 175 M HN 0.016 nan 8.290 nan 0.000 0.408 176 I N 0.476 120.984 120.570 -0.103 0.000 2.233 176 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 176 I C 2.300 178.318 176.117 -0.165 0.000 1.093 176 I CA 1.398 62.575 61.300 -0.206 0.000 1.380 176 I CB -1.472 36.261 38.000 -0.445 0.000 1.067 176 I HN 0.393 nan 8.210 nan 0.000 0.413 177 L N 0.748 121.908 121.223 -0.106 0.000 2.127 177 L HA -0.200 4.138 4.340 -0.002 0.000 0.211 177 L C 1.630 178.485 176.870 -0.024 0.000 1.089 177 L CA 1.168 55.978 54.840 -0.050 0.000 0.757 177 L CB -0.600 41.465 42.059 0.010 0.000 0.899 177 L HN 0.315 nan 8.230 nan 0.000 0.434 178 N N -0.054 118.631 118.700 -0.025 0.000 2.336 178 N HA -0.013 4.726 4.740 -0.002 0.000 0.189 178 N C 0.439 175.940 175.510 -0.015 0.000 1.113 178 N CA 0.206 53.246 53.050 -0.017 0.000 0.858 178 N CB 0.097 38.569 38.487 -0.024 0.000 0.970 178 N HN 0.270 nan 8.380 nan 0.000 0.471 179 K N 2.481 122.872 120.400 -0.014 0.000 2.447 179 K HA 0.075 4.394 4.320 -0.002 0.000 0.281 179 K C -2.414 174.195 176.600 0.016 0.000 1.031 179 K CA -1.144 55.147 56.287 0.007 0.000 1.019 179 K CB 0.455 32.975 32.500 0.033 0.000 0.918 179 K HN -0.125 nan 8.250 nan 0.000 0.476 180 P HA 0.014 nan 4.420 nan 0.000 0.264 180 P C 0.139 177.450 177.300 0.017 0.000 1.193 180 P CA 0.641 63.747 63.100 0.010 0.000 0.763 180 P CB 0.737 32.440 31.700 0.006 0.000 0.810 181 G N 2.015 110.821 108.800 0.009 0.000 2.148 181 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 181 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 181 G C 0.023 174.929 174.900 0.010 0.000 0.981 181 G CA -0.243 44.860 45.100 0.004 0.000 0.670 181 G HN 0.612 nan 8.290 nan 0.000 0.528 182 L N 0.263 121.505 121.223 0.031 0.000 2.615 182 L HA 0.369 4.708 4.340 -0.002 0.000 0.284 182 L C 1.494 178.363 176.870 -0.001 0.000 1.237 182 L CA 1.914 56.794 54.840 0.067 0.000 0.905 182 L CB 0.568 42.669 42.059 0.068 0.000 1.149 182 L HN 0.297 nan 8.230 nan 0.000 0.499 183 K N 3.321 123.696 120.400 -0.042 0.000 2.240 183 K HA 0.116 4.435 4.320 -0.002 0.000 0.202 183 K C -0.656 175.698 176.600 -0.411 0.000 1.053 183 K CA 0.243 56.339 56.287 -0.319 0.000 0.973 183 K CB 0.297 32.474 32.500 -0.540 0.000 0.924 183 K HN 0.576 nan 8.250 nan 0.000 0.477 184 Y N 1.540 121.961 120.300 0.201 0.000 2.361 184 Y HA 0.350 4.899 4.550 -0.002 0.000 0.337 184 Y C -0.648 175.481 175.900 0.381 0.000 0.965 184 Y CA -1.184 57.052 58.100 0.226 0.000 1.091 184 Y CB 1.592 40.154 38.460 0.170 0.000 1.182 184 Y HN -0.210 nan 8.280 nan 0.000 0.450 185 K N 4.021 124.639 120.400 0.362 0.000 2.219 185 K HA 0.264 4.583 4.320 -0.002 0.000 0.258 185 K C -2.536 174.241 176.600 0.294 0.000 1.008 185 K CA -1.598 54.816 56.287 0.213 0.000 0.928 185 K CB 0.093 32.649 32.500 0.093 0.000 0.983 185 K HN 0.295 nan 8.250 nan 0.000 0.484 186 P HA -0.087 nan 4.420 nan 0.000 0.268 186 P C 0.661 178.020 177.300 0.099 0.000 1.204 186 P CA -0.151 63.005 63.100 0.092 0.000 0.768 186 P CB 0.587 32.127 31.700 -0.265 0.000 0.842 187 V N 1.027 121.026 119.914 0.141 0.000 2.871 187 V HA -0.007 4.111 4.120 -0.002 0.000 0.256 187 V C 0.762 176.890 176.094 0.057 0.000 1.082 187 V CA 1.102 63.457 62.300 0.091 0.000 1.105 187 V CB -1.182 30.709 31.823 0.112 0.000 0.713 187 V HN 0.726 nan 8.190 nan 0.000 0.473 188 C N -0.986 118.346 119.300 0.054 0.000 3.318 188 C HA 0.778 5.237 4.460 -0.002 0.000 0.322 188 C C -0.965 174.035 174.990 0.016 0.000 1.398 188 C CA -0.687 58.358 59.018 0.046 0.000 1.339 188 C CB 1.055 28.845 27.740 0.082 0.000 1.668 188 C HN 0.400 nan 8.230 nan 0.000 0.462 189 N N 1.141 119.866 118.700 0.042 0.000 2.540 189 N HA 0.291 5.030 4.740 -0.002 0.000 0.275 189 N C -1.191 174.387 175.510 0.114 0.000 1.053 189 N CA 0.079 53.160 53.050 0.051 0.000 0.876 189 N CB 1.516 40.052 38.487 0.081 0.000 1.284 189 N HN 0.915 nan 8.380 nan 0.000 0.518 190 Q N 3.347 123.238 119.800 0.151 0.000 2.337 190 Q HA 0.459 4.798 4.340 -0.002 0.000 0.255 190 Q C -0.709 175.480 176.000 0.315 0.000 0.997 190 Q CA -0.459 55.483 55.803 0.233 0.000 0.925 190 Q CB 0.459 29.354 28.738 0.261 0.000 1.212 190 Q HN 0.479 nan 8.270 nan 0.000 0.436 191 V N 0.456 120.466 119.914 0.161 0.000 3.130 191 V HA 0.504 4.623 4.120 -0.002 0.000 0.310 191 V C -0.558 175.163 176.094 -0.621 0.000 1.158 191 V CA -1.281 60.991 62.300 -0.047 0.000 1.029 191 V CB 1.734 33.605 31.823 0.080 0.000 1.057 191 V HN 0.837 nan 8.190 nan 0.000 0.436 192 E N 0.508 120.066 120.200 -1.070 0.000 2.415 192 E HA 0.345 4.694 4.350 -0.002 0.000 0.263 192 E C -0.914 175.531 176.600 -0.258 0.000 0.995 192 E CA 0.076 55.960 56.400 -0.861 0.000 0.915 192 E CB 0.634 30.038 29.700 -0.492 0.000 0.951 192 E HN 0.980 nan 8.360 nan 0.000 0.449 193 C N 5.505 124.730 119.300 -0.124 0.000 2.871 193 C HA 0.583 5.042 4.460 -0.002 0.000 0.378 193 C C -1.772 173.229 174.990 0.018 0.000 1.052 193 C CA -0.364 58.602 59.018 -0.086 0.000 1.250 193 C CB 0.163 27.882 27.740 -0.035 0.000 1.689 193 C HN 1.063 nan 8.230 nan 0.000 0.506 194 H N 2.291 121.470 119.070 0.182 0.000 2.917 194 H HA 0.487 5.041 4.556 -0.002 0.000 0.299 194 H C -2.963 172.464 175.328 0.166 0.000 1.418 194 H CA -1.248 54.901 56.048 0.168 0.000 1.138 194 H CB 0.080 29.923 29.762 0.135 0.000 1.830 194 H HN 0.079 nan 8.280 nan 0.000 0.514 195 P HA -0.117 nan 4.420 nan 0.000 0.225 195 P C 0.394 177.870 177.300 0.294 0.000 1.148 195 P CA 1.265 64.395 63.100 0.049 0.000 0.779 195 P CB 0.029 31.614 31.700 -0.191 0.000 0.780 196 Y N -2.929 117.611 120.300 0.400 0.000 2.523 196 Y HA 0.282 4.831 4.550 -0.002 0.000 0.279 196 Y C 0.709 176.752 175.900 0.239 0.000 1.139 196 Y CA -0.374 57.901 58.100 0.292 0.000 1.296 196 Y CB -0.315 38.313 38.460 0.279 0.000 1.045 196 Y HN -0.101 nan 8.280 nan 0.000 0.538 197 F N 1.577 121.496 119.950 -0.052 0.000 2.946 197 F HA 0.218 4.744 4.527 -0.002 0.000 0.375 197 F C 0.469 176.112 175.800 -0.262 0.000 1.320 197 F CA -1.198 56.659 58.000 -0.237 0.000 1.181 197 F CB -0.020 38.750 39.000 -0.382 0.000 2.051 197 F HN -0.083 nan 8.300 nan 0.000 0.622 198 N N 0.971 119.542 118.700 -0.215 0.000 2.461 198 N HA -0.061 4.678 4.740 -0.002 0.000 0.188 198 N C 0.306 175.718 175.510 -0.164 0.000 1.134 198 N CA 0.596 53.594 53.050 -0.087 0.000 0.878 198 N CB -0.115 38.424 38.487 0.087 0.000 0.972 198 N HN 0.532 nan 8.380 nan 0.000 0.456 199 Q N -1.146 118.453 119.800 -0.335 0.000 2.481 199 Q HA -0.276 4.062 4.340 -0.002 0.000 0.272 199 Q C 0.810 176.698 176.000 -0.188 0.000 1.157 199 Q CA 0.902 56.549 55.803 -0.261 0.000 0.935 199 Q CB -1.522 27.146 28.738 -0.117 0.000 1.338 199 Q HN 0.546 nan 8.270 nan 0.000 0.494 200 R N 1.505 121.887 120.500 -0.197 0.000 2.096 200 R HA -0.139 4.200 4.340 -0.002 0.000 0.240 200 R C 1.899 178.075 176.300 -0.207 0.000 1.139 200 R CA 2.394 58.395 56.100 -0.165 0.000 0.952 200 R CB -0.018 30.196 30.300 -0.144 0.000 0.854 200 R HN 0.388 nan 8.270 nan 0.000 0.436 201 K N -0.395 119.811 120.400 -0.323 0.000 2.026 201 K HA -0.144 4.174 4.320 -0.002 0.000 0.208 201 K C 2.001 178.358 176.600 -0.405 0.000 1.048 201 K CA 1.485 57.451 56.287 -0.535 0.000 0.929 201 K CB -0.369 31.504 32.500 -1.045 0.000 0.713 201 K HN 0.122 nan 8.250 nan 0.000 0.439 202 L N 1.399 122.506 121.223 -0.193 0.000 2.093 202 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 202 L C 2.084 179.020 176.870 0.110 0.000 1.085 202 L CA 1.231 56.141 54.840 0.117 0.000 0.755 202 L CB -0.497 41.671 42.059 0.181 0.000 0.904 202 L HN 0.092 nan 8.230 nan 0.000 0.435 203 L N -0.480 120.746 121.223 0.006 0.000 2.012 203 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 203 L C 2.075 178.937 176.870 -0.012 0.000 1.073 203 L CA 1.975 56.811 54.840 -0.007 0.000 0.748 203 L CB -1.041 40.985 42.059 -0.054 0.000 0.891 203 L HN 0.303 nan 8.230 nan 0.000 0.431 204 D N -1.073 119.304 120.400 -0.038 0.000 2.144 204 D HA -0.229 4.410 4.640 -0.002 0.000 0.199 204 D C 2.028 178.331 176.300 0.006 0.000 0.984 204 D CA 1.425 55.403 54.000 -0.038 0.000 0.834 204 D CB -0.265 40.495 40.800 -0.067 0.000 0.955 204 D HN 0.417 nan 8.370 nan 0.000 0.465 205 F N 1.338 121.252 119.950 -0.060 0.000 2.102 205 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 205 F C 2.336 178.152 175.800 0.026 0.000 1.105 205 F CA 1.142 59.143 58.000 0.001 0.000 1.239 205 F CB -0.442 38.587 39.000 0.048 0.000 0.991 205 F HN -0.016 nan 8.300 nan 0.000 0.474 206 C N 1.045 120.339 119.300 -0.010 0.000 2.413 206 C HA -0.184 4.274 4.460 -0.002 0.000 0.276 206 C C 2.710 177.605 174.990 -0.158 0.000 1.236 206 C CA 1.400 60.360 59.018 -0.097 0.000 1.735 206 C CB -1.157 26.604 27.740 0.036 0.000 2.031 206 C HN 0.457 nan 8.230 nan 0.000 0.474 207 K N 1.420 121.755 120.400 -0.108 0.000 2.063 207 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 207 K C 2.154 178.671 176.600 -0.137 0.000 1.048 207 K CA 1.934 58.160 56.287 -0.102 0.000 0.928 207 K CB -0.360 32.096 32.500 -0.074 0.000 0.713 207 K HN 0.663 nan 8.250 nan 0.000 0.442 208 S N 0.717 116.305 115.700 -0.187 0.000 2.469 208 S HA -0.061 4.408 4.470 -0.002 0.000 0.238 208 S C 1.344 175.805 174.600 -0.232 0.000 0.998 208 S CA 0.915 58.999 58.200 -0.192 0.000 0.957 208 S CB 0.071 63.158 63.200 -0.189 0.000 0.764 208 S HN 0.096 nan 8.310 nan 0.000 0.514 209 K N 0.787 121.006 120.400 -0.303 0.000 2.387 209 K HA 0.200 4.519 4.320 -0.002 0.000 0.203 209 K C -0.052 176.460 176.600 -0.147 0.000 1.030 209 K CA 0.437 56.576 56.287 -0.246 0.000 1.099 209 K CB -0.208 32.081 32.500 -0.351 0.000 0.863 209 K HN 0.348 nan 8.250 nan 0.000 0.529 210 D N 1.169 121.495 120.400 -0.124 0.000 2.723 210 D HA -0.190 4.449 4.640 -0.002 0.000 0.236 210 D C -0.953 175.307 176.300 -0.067 0.000 1.138 210 D CA 0.452 54.402 54.000 -0.083 0.000 0.676 210 D CB -1.398 39.363 40.800 -0.065 0.000 1.069 210 D HN 0.296 nan 8.370 nan 0.000 0.430 211 I N 0.281 120.806 120.570 -0.076 0.000 2.354 211 I HA 0.261 4.429 4.170 -0.002 0.000 0.292 211 I C 0.633 176.736 176.117 -0.023 0.000 0.989 211 I CA -1.164 60.111 61.300 -0.042 0.000 1.188 211 I CB 1.746 39.720 38.000 -0.043 0.000 1.342 211 I HN -0.220 nan 8.210 nan 0.000 0.457 212 V N 7.218 127.130 119.914 -0.004 0.000 2.555 212 V HA 0.131 4.250 4.120 -0.002 0.000 0.286 212 V C 0.164 176.276 176.094 0.030 0.000 1.044 212 V CA -0.378 61.926 62.300 0.007 0.000 1.026 212 V CB 1.464 33.294 31.823 0.011 0.000 0.981 212 V HN 0.485 nan 8.190 nan 0.000 0.480 213 L N 6.325 127.565 121.223 0.028 0.000 2.281 213 L HA 0.480 4.818 4.340 -0.002 0.000 0.285 213 L C -0.497 176.408 176.870 0.058 0.000 1.074 213 L CA -0.127 54.741 54.840 0.047 0.000 0.817 213 L CB 1.212 43.289 42.059 0.031 0.000 1.168 213 L HN 0.453 nan 8.230 nan 0.000 0.434 214 V N 5.606 125.575 119.914 0.092 0.000 2.347 214 V HA 0.494 4.613 4.120 -0.002 0.000 0.280 214 V C 0.454 176.620 176.094 0.121 0.000 1.021 214 V CA -0.573 61.800 62.300 0.121 0.000 0.847 214 V CB 1.217 33.144 31.823 0.173 0.000 0.990 214 V HN 0.881 nan 8.190 nan 0.000 0.444 215 A N 5.960 128.837 122.820 0.095 0.000 2.309 215 A HA 0.693 5.012 4.320 -0.002 0.000 0.290 215 A C -0.574 177.107 177.584 0.162 0.000 1.206 215 A CA -0.281 51.803 52.037 0.079 0.000 0.850 215 A CB 0.051 19.090 19.000 0.064 0.000 1.118 215 A HN 0.957 nan 8.150 nan 0.000 0.523 216 Y N 0.488 120.865 120.300 0.128 0.000 2.534 216 Y HA 0.600 5.149 4.550 -0.002 0.000 0.329 216 Y C 0.549 176.530 175.900 0.134 0.000 1.154 216 Y CA -1.434 56.736 58.100 0.116 0.000 1.192 216 Y CB 0.716 39.255 38.460 0.131 0.000 1.275 216 Y HN 0.775 nan 8.280 nan 0.000 0.491 217 S N -0.301 115.644 115.700 0.409 0.000 3.581 217 S HA -0.243 4.226 4.470 -0.002 0.000 0.354 217 S C 0.970 175.694 174.600 0.206 0.000 1.059 217 S CA 0.696 59.040 58.200 0.240 0.000 1.060 217 S CB -1.672 61.712 63.200 0.307 0.000 0.908 217 S HN 1.200 nan 8.310 nan 0.000 0.475 218 A N -0.233 122.690 122.820 0.171 0.000 2.119 218 A HA 0.234 4.552 4.320 -0.002 0.000 0.217 218 A C 1.476 179.118 177.584 0.096 0.000 1.153 218 A CA 0.977 53.117 52.037 0.172 0.000 0.692 218 A CB -0.143 18.939 19.000 0.136 0.000 0.799 218 A HN 0.645 nan 8.150 nan 0.000 0.458 219 L N -1.681 119.550 121.223 0.013 0.000 2.769 219 L HA 0.331 4.670 4.340 -0.002 0.000 0.240 219 L C 1.366 178.132 176.870 -0.174 0.000 1.163 219 L CA 0.470 55.277 54.840 -0.056 0.000 0.962 219 L CB 0.180 42.215 42.059 -0.040 0.000 1.258 219 L HN 0.492 nan 8.230 nan 0.000 0.513 220 G N 0.285 108.927 108.800 -0.264 0.000 2.163 220 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.213 220 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.213 220 G C 0.214 174.634 174.900 -0.800 0.000 0.991 220 G CA 0.391 45.131 45.100 -0.599 0.000 0.653 220 G HN 0.727 nan 8.290 nan 0.000 0.518 221 S N -1.805 113.633 115.700 -0.436 0.000 3.883 221 S HA -0.164 4.305 4.470 -0.002 0.000 0.706 221 S C 0.915 175.298 174.600 -0.362 0.000 1.196 221 S CA 1.148 59.084 58.200 -0.440 0.000 1.261 221 S CB -1.477 61.386 63.200 -0.561 0.000 0.459 221 S HN 2.081 nan 8.310 nan 0.000 0.760 222 H N 1.752 120.766 119.070 -0.093 0.000 2.521 222 H HA 0.131 4.685 4.556 -0.002 0.000 0.286 222 H C 1.261 176.555 175.328 -0.056 0.000 1.034 222 H CA 0.826 56.831 56.048 -0.072 0.000 1.278 222 H CB -0.380 29.378 29.762 -0.006 0.000 1.386 222 H HN 0.802 nan 8.280 nan 0.000 0.567 223 R N 1.001 121.492 120.500 -0.016 0.000 3.641 223 R HA -0.163 4.176 4.340 -0.002 0.000 0.286 223 R C -0.332 176.103 176.300 0.225 0.000 1.153 223 R CA 0.856 56.991 56.100 0.058 0.000 0.775 223 R CB -1.740 28.540 30.300 -0.034 0.000 1.215 223 R HN 0.636 nan 8.270 nan 0.000 0.474 224 E N 1.729 122.228 120.200 0.498 0.000 2.290 224 E HA 0.054 4.403 4.350 -0.002 0.000 0.277 224 E C -0.021 176.753 176.600 0.290 0.000 1.035 224 E CA -0.098 56.502 56.400 0.334 0.000 0.873 224 E CB 0.652 30.511 29.700 0.266 0.000 1.029 224 E HN 0.131 nan 8.360 nan 0.000 0.419 225 E N 3.984 124.260 120.200 0.127 0.000 2.391 225 E HA 0.009 4.358 4.350 -0.002 0.000 0.255 225 E C -1.421 175.087 176.600 -0.153 0.000 1.187 225 E CA -1.284 55.117 56.400 0.002 0.000 0.941 225 E CB 0.225 29.913 29.700 -0.020 0.000 1.010 225 E HN 0.538 nan 8.360 nan 0.000 0.458 226 P HA -0.188 nan 4.420 nan 0.000 0.229 226 P C 0.119 177.153 177.300 -0.443 0.000 1.147 226 P CA 1.236 64.066 63.100 -0.449 0.000 0.766 226 P CB -0.133 31.250 31.700 -0.528 0.000 0.775 227 W N -0.193 121.151 121.300 0.072 0.000 2.436 227 W HA 0.057 4.716 4.660 -0.002 0.000 0.284 227 W C 0.760 177.360 176.519 0.134 0.000 1.225 227 W CA -0.075 57.337 57.345 0.112 0.000 1.271 227 W CB -0.395 29.161 29.460 0.159 0.000 1.114 227 W HN -0.291 nan 8.180 nan 0.000 0.559 228 V N 1.318 121.408 119.914 0.294 0.000 2.540 228 V HA 0.110 4.229 4.120 -0.002 0.000 0.302 228 V C -0.438 175.743 176.094 0.145 0.000 1.035 228 V CA -1.084 61.352 62.300 0.228 0.000 0.873 228 V CB 1.586 33.535 31.823 0.209 0.000 0.992 228 V HN -0.225 nan 8.190 nan 0.000 0.428 229 D N 6.862 127.342 120.400 0.133 0.000 2.417 229 D HA 0.155 4.794 4.640 -0.002 0.000 0.250 229 D C -1.265 175.091 176.300 0.093 0.000 1.166 229 D CA -1.683 52.369 54.000 0.087 0.000 0.881 229 D CB 1.936 42.781 40.800 0.074 0.000 1.164 229 D HN 0.274 nan 8.370 nan 0.000 0.467 230 P HA -0.068 nan 4.420 nan 0.000 0.230 230 P C 0.405 177.740 177.300 0.058 0.000 1.158 230 P CA 0.504 63.637 63.100 0.056 0.000 0.769 230 P CB 0.385 32.105 31.700 0.034 0.000 0.807 231 N N 0.001 118.734 118.700 0.056 0.000 2.467 231 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 231 N C 0.704 176.255 175.510 0.068 0.000 1.106 231 N CA 0.315 53.395 53.050 0.049 0.000 0.892 231 N CB -0.210 38.296 38.487 0.032 0.000 0.969 231 N HN 0.253 nan 8.380 nan 0.000 0.454 232 S N 2.008 117.772 115.700 0.107 0.000 2.572 232 S HA 0.247 4.716 4.470 -0.002 0.000 0.279 232 S C -2.322 172.391 174.600 0.189 0.000 1.341 232 S CA -1.140 57.148 58.200 0.147 0.000 1.043 232 S CB 0.785 64.136 63.200 0.251 0.000 0.887 232 S HN 0.043 nan 8.310 nan 0.000 0.516 233 P HA 0.130 nan 4.420 nan 0.000 0.269 233 P C -0.702 176.785 177.300 0.312 0.000 1.209 233 P CA -0.456 62.776 63.100 0.220 0.000 0.776 233 P CB 0.370 32.187 31.700 0.196 0.000 0.876 234 V N 4.874 124.906 119.914 0.196 0.000 2.387 234 V HA -0.043 4.075 4.120 -0.002 0.000 0.260 234 V C 2.019 178.166 176.094 0.089 0.000 1.054 234 V CA -0.088 62.272 62.300 0.099 0.000 0.967 234 V CB 0.136 31.981 31.823 0.037 0.000 1.036 234 V HN 0.541 nan 8.190 nan 0.000 0.481 235 L N 5.785 127.007 121.223 -0.002 0.000 1.997 235 L HA -0.192 4.147 4.340 -0.002 0.000 0.216 235 L C 1.907 178.659 176.870 -0.197 0.000 1.074 235 L CA 2.176 56.870 54.840 -0.245 0.000 0.763 235 L CB -0.259 41.591 42.059 -0.348 0.000 0.890 235 L HN 0.612 nan 8.230 nan 0.000 0.434 236 L N -0.782 120.366 121.223 -0.125 0.000 2.622 236 L HA -0.103 4.236 4.340 -0.002 0.000 0.233 236 L C 1.876 178.723 176.870 -0.038 0.000 1.156 236 L CA 0.528 55.318 54.840 -0.083 0.000 0.866 236 L CB -0.586 41.432 42.059 -0.068 0.000 0.980 236 L HN 0.423 nan 8.230 nan 0.000 0.448 237 E N -0.276 119.919 120.200 -0.010 0.000 2.489 237 E HA -0.060 4.288 4.350 -0.002 0.000 0.193 237 E C 0.237 176.862 176.600 0.043 0.000 1.057 237 E CA -0.223 56.189 56.400 0.020 0.000 0.866 237 E CB 0.100 29.823 29.700 0.037 0.000 0.916 237 E HN 0.368 nan 8.360 nan 0.000 0.500 238 D N 1.339 121.767 120.400 0.046 0.000 2.493 238 D HA -0.053 4.586 4.640 -0.002 0.000 0.240 238 D C -1.487 174.845 176.300 0.053 0.000 1.142 238 D CA -1.291 52.763 54.000 0.091 0.000 0.872 238 D CB 1.050 41.891 40.800 0.069 0.000 1.173 238 D HN -0.148 nan 8.370 nan 0.000 0.467 239 P HA -0.136 nan 4.420 nan 0.000 0.218 239 P C 1.329 178.648 177.300 0.031 0.000 1.149 239 P CA 0.426 63.549 63.100 0.038 0.000 0.817 239 P CB 0.192 31.914 31.700 0.037 0.000 0.785 240 V N -0.114 119.823 119.914 0.038 0.000 2.307 240 V HA -0.193 3.925 4.120 -0.002 0.000 0.245 240 V C 2.589 178.692 176.094 0.017 0.000 1.045 240 V CA 1.489 63.806 62.300 0.027 0.000 1.024 240 V CB -1.219 30.621 31.823 0.028 0.000 0.651 240 V HN 0.026 nan 8.190 nan 0.000 0.449 241 L N -0.792 120.432 121.223 0.002 0.000 2.046 241 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 241 L C 2.616 179.489 176.870 0.005 0.000 1.077 241 L CA 1.504 56.338 54.840 -0.010 0.000 0.747 241 L CB -0.798 41.234 42.059 -0.045 0.000 0.896 241 L HN 0.385 nan 8.230 nan 0.000 0.432 242 C N -0.298 119.005 119.300 0.006 0.000 2.440 242 C HA -0.071 4.388 4.460 -0.002 0.000 0.278 242 C C 3.142 178.138 174.990 0.010 0.000 1.295 242 C CA 0.596 59.617 59.018 0.006 0.000 1.738 242 C CB -0.986 26.758 27.740 0.006 0.000 1.987 242 C HN 0.605 nan 8.230 nan 0.000 0.492 243 A N 0.470 123.299 122.820 0.015 0.000 1.898 243 A HA -0.064 4.254 4.320 -0.002 0.000 0.216 243 A C 2.102 179.701 177.584 0.025 0.000 1.181 243 A CA 1.333 53.379 52.037 0.014 0.000 0.620 243 A CB -0.572 18.437 19.000 0.015 0.000 0.819 243 A HN 0.596 nan 8.150 nan 0.000 0.442 244 L N -0.785 120.469 121.223 0.052 0.000 2.093 244 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 244 L C 3.095 180.049 176.870 0.139 0.000 1.085 244 L CA 0.942 55.855 54.840 0.122 0.000 0.755 244 L CB -0.586 41.558 42.059 0.141 0.000 0.904 244 L HN 0.444 nan 8.230 nan 0.000 0.435 245 A N 0.076 122.928 122.820 0.053 0.000 1.877 245 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 245 A C 2.375 179.956 177.584 -0.005 0.000 1.186 245 A CA 1.693 53.733 52.037 0.005 0.000 0.620 245 A CB -0.367 18.625 19.000 -0.013 0.000 0.822 245 A HN 0.275 nan 8.150 nan 0.000 0.443 246 K N -0.545 119.852 120.400 -0.006 0.000 2.057 246 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 246 K C 2.256 178.831 176.600 -0.042 0.000 1.049 246 K CA 1.548 57.822 56.287 -0.022 0.000 0.931 246 K CB -0.154 32.336 32.500 -0.016 0.000 0.714 246 K HN 0.515 nan 8.250 nan 0.000 0.440 247 K N 0.323 120.687 120.400 -0.059 0.000 2.057 247 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 247 K C 1.612 178.071 176.600 -0.234 0.000 1.049 247 K CA 1.334 57.533 56.287 -0.148 0.000 0.931 247 K CB 0.009 32.393 32.500 -0.194 0.000 0.714 247 K HN 0.292 nan 8.250 nan 0.000 0.440 248 H N 0.526 119.543 119.070 -0.089 0.000 2.539 248 H HA 0.100 4.654 4.556 -0.002 0.000 0.267 248 H C -0.013 175.212 175.328 -0.171 0.000 0.982 248 H CA 0.503 56.464 56.048 -0.145 0.000 1.146 248 H CB 0.380 29.975 29.762 -0.279 0.000 1.382 248 H HN 0.174 nan 8.280 nan 0.000 0.577 249 K N 0.962 121.336 120.400 -0.044 0.000 3.096 249 K HA -0.176 4.142 4.320 -0.002 0.000 0.266 249 K C 0.168 176.713 176.600 -0.093 0.000 1.043 249 K CA 0.347 56.601 56.287 -0.055 0.000 0.758 249 K CB -0.359 32.117 32.500 -0.041 0.000 1.260 249 K HN 0.239 nan 8.250 nan 0.000 0.481 250 R N -0.495 119.926 120.500 -0.131 0.000 3.378 250 R HA 0.478 4.816 4.340 -0.002 0.000 0.224 250 R C 0.637 176.877 176.300 -0.101 0.000 1.689 250 R CA 0.051 56.037 56.100 -0.191 0.000 0.985 250 R CB 0.245 30.266 30.300 -0.464 0.000 1.957 250 R HN 0.295 nan 8.270 nan 0.000 0.541 251 T N -1.990 112.513 114.554 -0.085 0.000 2.896 251 T HA 0.373 4.722 4.350 -0.002 0.000 0.297 251 T C -2.243 172.445 174.700 -0.021 0.000 1.108 251 T CA -1.746 60.333 62.100 -0.035 0.000 1.004 251 T CB 2.550 71.411 68.868 -0.012 0.000 1.159 251 T HN 0.109 nan 8.240 nan 0.000 0.499 252 P HA -0.065 nan 4.420 nan 0.000 0.216 252 P C 1.651 178.951 177.300 -0.000 0.000 1.150 252 P CA 1.593 64.687 63.100 -0.010 0.000 0.837 252 P CB -0.398 31.290 31.700 -0.020 0.000 0.786 253 A N -0.025 122.798 122.820 0.005 0.000 1.883 253 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 253 A C 2.383 180.000 177.584 0.055 0.000 1.186 253 A CA 1.521 53.571 52.037 0.021 0.000 0.624 253 A CB -1.684 17.332 19.000 0.027 0.000 0.822 253 A HN 0.133 nan 8.150 nan 0.000 0.444 254 L N -0.259 121.006 121.223 0.069 0.000 2.083 254 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 254 L C 2.346 179.355 176.870 0.232 0.000 1.083 254 L CA 0.686 55.615 54.840 0.148 0.000 0.752 254 L CB -0.403 41.744 42.059 0.147 0.000 0.899 254 L HN 0.349 nan 8.230 nan 0.000 0.433 255 I N 0.010 120.671 120.570 0.152 0.000 2.252 255 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 255 I C 2.810 179.003 176.117 0.127 0.000 1.102 255 I CA 1.558 62.955 61.300 0.161 0.000 1.385 255 I CB -1.518 36.527 38.000 0.075 0.000 1.064 255 I HN 0.177 nan 8.210 nan 0.000 0.414 256 A N 1.007 123.874 122.820 0.079 0.000 1.933 256 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 256 A C 2.406 180.069 177.584 0.133 0.000 1.175 256 A CA 1.188 53.278 52.037 0.087 0.000 0.628 256 A CB -0.707 18.315 19.000 0.037 0.000 0.814 256 A HN 0.395 nan 8.150 nan 0.000 0.444 257 L N -1.482 119.793 121.223 0.087 0.000 2.056 257 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 257 L C 2.727 179.589 176.870 -0.013 0.000 1.078 257 L CA 1.559 56.422 54.840 0.038 0.000 0.749 257 L CB -0.434 41.624 42.059 -0.000 0.000 0.901 257 L HN 0.319 nan 8.230 nan 0.000 0.433 258 R N -0.298 120.186 120.500 -0.026 0.000 2.096 258 R HA -0.235 4.104 4.340 -0.002 0.000 0.235 258 R C 2.287 178.566 176.300 -0.034 0.000 1.127 258 R CA 1.402 57.413 56.100 -0.147 0.000 0.968 258 R CB -0.835 29.276 30.300 -0.315 0.000 0.861 258 R HN 0.312 nan 8.270 nan 0.000 0.440 259 Y N 1.037 121.305 120.300 -0.053 0.000 2.114 259 Y HA -0.320 4.229 4.550 -0.002 0.000 0.282 259 Y C 1.859 177.739 175.900 -0.032 0.000 1.165 259 Y CA 2.160 60.243 58.100 -0.028 0.000 1.148 259 Y CB -0.252 38.209 38.460 0.002 0.000 0.972 259 Y HN 0.147 nan 8.280 nan 0.000 0.504 260 Q N 0.221 119.962 119.800 -0.098 0.000 2.084 260 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 260 Q C 2.536 178.439 176.000 -0.161 0.000 0.978 260 Q CA 1.800 57.491 55.803 -0.187 0.000 0.844 260 Q CB -0.713 28.000 28.738 -0.042 0.000 0.898 260 Q HN 0.569 nan 8.270 nan 0.000 0.426 261 L N 0.637 121.791 121.223 -0.115 0.000 2.042 261 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 261 L C 2.321 179.132 176.870 -0.099 0.000 1.076 261 L CA 1.327 56.112 54.840 -0.092 0.000 0.749 261 L CB -0.462 41.533 42.059 -0.108 0.000 0.893 261 L HN 0.292 nan 8.230 nan 0.000 0.432 262 Q N 0.036 119.760 119.800 -0.128 0.000 2.472 262 Q HA -0.099 4.240 4.340 -0.002 0.000 0.208 262 Q C 1.483 177.403 176.000 -0.134 0.000 0.958 262 Q CA 0.429 56.166 55.803 -0.110 0.000 0.932 262 Q CB 0.136 28.823 28.738 -0.085 0.000 1.007 262 Q HN 0.577 nan 8.270 nan 0.000 0.508 263 R N -1.189 119.190 120.500 -0.203 0.000 2.468 263 R HA 0.248 4.587 4.340 -0.002 0.000 0.280 263 R C 0.646 176.863 176.300 -0.140 0.000 0.963 263 R CA 0.584 56.563 56.100 -0.202 0.000 1.083 263 R CB 0.300 30.396 30.300 -0.339 0.000 1.200 263 R HN 0.087 nan 8.270 nan 0.000 0.541 264 G N 0.913 109.652 108.800 -0.102 0.000 2.136 264 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.242 264 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.242 264 G C -0.102 174.767 174.900 -0.052 0.000 0.989 264 G CA 0.134 45.196 45.100 -0.063 0.000 0.682 264 G HN 0.190 nan 8.290 nan 0.000 0.522 265 V N 0.596 120.471 119.914 -0.066 0.000 2.481 265 V HA 0.556 4.675 4.120 -0.002 0.000 0.286 265 V C 0.942 177.034 176.094 -0.002 0.000 1.042 265 V CA -0.799 61.478 62.300 -0.037 0.000 0.928 265 V CB 1.919 33.703 31.823 -0.066 0.000 0.986 265 V HN 0.205 nan 8.190 nan 0.000 0.462 266 V N 5.420 125.354 119.914 0.034 0.000 2.488 266 V HA 0.294 4.412 4.120 -0.002 0.000 0.277 266 V C 0.085 176.218 176.094 0.066 0.000 1.046 266 V CA -0.053 62.289 62.300 0.070 0.000 0.986 266 V CB 1.556 33.445 31.823 0.110 0.000 0.989 266 V HN 0.595 nan 8.190 nan 0.000 0.475 267 V N 7.300 127.246 119.914 0.053 0.000 2.555 267 V HA 0.559 4.678 4.120 -0.002 0.000 0.302 267 V C -0.278 175.845 176.094 0.048 0.000 1.038 267 V CA -0.497 61.834 62.300 0.051 0.000 0.887 267 V CB 1.811 33.653 31.823 0.033 0.000 0.991 267 V HN 0.730 nan 8.190 nan 0.000 0.434 268 L N 5.522 126.784 121.223 0.064 0.000 2.375 268 L HA 0.902 5.241 4.340 -0.002 0.000 0.268 268 L C 0.038 176.957 176.870 0.083 0.000 1.058 268 L CA -0.559 54.314 54.840 0.054 0.000 0.803 268 L CB 1.731 43.824 42.059 0.056 0.000 1.212 268 L HN 0.746 nan 8.230 nan 0.000 0.451 269 A N 2.301 125.169 122.820 0.081 0.000 2.442 269 A HA 0.443 4.762 4.320 -0.002 0.000 0.284 269 A C -1.079 176.448 177.584 -0.095 0.000 1.058 269 A CA -0.656 51.422 52.037 0.069 0.000 0.738 269 A CB 1.453 20.573 19.000 0.200 0.000 1.242 269 A HN 0.526 nan 8.150 nan 0.000 0.421 270 K N 1.589 121.893 120.400 -0.160 0.000 2.183 270 K HA 0.665 4.984 4.320 -0.002 0.000 0.274 270 K C -0.927 175.582 176.600 -0.150 0.000 1.009 270 K CA 0.069 56.157 56.287 -0.332 0.000 0.888 270 K CB 1.334 33.652 32.500 -0.304 0.000 1.078 270 K HN 0.743 nan 8.250 nan 0.000 0.459 271 S N 3.969 119.637 115.700 -0.053 0.000 2.543 271 S HA 0.405 4.874 4.470 -0.002 0.000 0.271 271 S C -1.069 173.770 174.600 0.398 0.000 1.148 271 S CA -0.553 57.728 58.200 0.136 0.000 0.914 271 S CB 0.509 63.823 63.200 0.189 0.000 1.096 271 S HN 0.518 nan 8.310 nan 0.000 0.471 272 Y N 2.703 123.033 120.300 0.050 0.000 2.555 272 Y HA 0.406 4.955 4.550 -0.001 0.000 0.259 272 Y C 0.995 176.921 175.900 0.043 0.000 1.179 272 Y CA -0.759 57.377 58.100 0.060 0.000 1.230 272 Y CB -0.013 38.449 38.460 0.003 0.000 1.146 272 Y HN 0.612 nan 8.280 nan 0.000 0.526 273 N N 1.289 120.103 118.700 0.189 0.000 2.419 273 N HA 0.009 4.748 4.740 -0.002 0.000 0.277 273 N C 1.086 176.651 175.510 0.092 0.000 1.006 273 N CA 0.188 53.304 53.050 0.111 0.000 0.923 273 N CB 1.343 39.882 38.487 0.085 0.000 1.140 273 N HN 0.338 nan 8.380 nan 0.000 0.488 274 E N 2.852 123.086 120.200 0.057 0.000 2.070 274 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 274 E C 1.309 177.943 176.600 0.058 0.000 1.004 274 E CA 1.691 58.116 56.400 0.042 0.000 0.805 274 E CB 0.185 29.897 29.700 0.020 0.000 0.744 274 E HN 0.703 nan 8.360 nan 0.000 0.451 275 Q N -0.200 119.633 119.800 0.055 0.000 2.079 275 Q HA -0.102 4.236 4.340 -0.002 0.000 0.200 275 Q C 2.244 178.290 176.000 0.078 0.000 0.974 275 Q CA 1.309 57.147 55.803 0.058 0.000 0.840 275 Q CB 0.116 28.881 28.738 0.046 0.000 0.898 275 Q HN 0.191 nan 8.270 nan 0.000 0.430 276 R N -0.193 120.359 120.500 0.087 0.000 2.115 276 R HA -0.078 4.260 4.340 -0.002 0.000 0.230 276 R C 2.203 178.600 176.300 0.162 0.000 1.111 276 R CA 1.111 57.275 56.100 0.107 0.000 0.976 276 R CB -0.228 30.128 30.300 0.093 0.000 0.870 276 R HN 0.321 nan 8.270 nan 0.000 0.445 277 I N 0.566 121.243 120.570 0.179 0.000 2.163 277 I HA -0.306 3.862 4.170 -0.002 0.000 0.243 277 I C 2.398 178.684 176.117 0.281 0.000 1.085 277 I CA 1.515 62.967 61.300 0.253 0.000 1.347 277 I CB -0.191 37.893 38.000 0.140 0.000 1.044 277 I HN 0.127 nan 8.210 nan 0.000 0.408 278 R N 0.029 120.630 120.500 0.168 0.000 2.092 278 R HA -0.189 4.150 4.340 -0.002 0.000 0.231 278 R C 2.289 178.662 176.300 0.121 0.000 1.119 278 R CA 1.105 57.285 56.100 0.134 0.000 0.970 278 R CB -0.331 30.020 30.300 0.085 0.000 0.864 278 R HN 0.470 nan 8.270 nan 0.000 0.440 279 Q N 0.821 120.691 119.800 0.117 0.000 2.084 279 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 279 Q C 1.308 177.372 176.000 0.108 0.000 0.978 279 Q CA 1.446 57.306 55.803 0.096 0.000 0.844 279 Q CB 0.077 28.863 28.738 0.082 0.000 0.898 279 Q HN 0.269 nan 8.270 nan 0.000 0.426 280 N N 0.117 118.911 118.700 0.157 0.000 2.289 280 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 280 N C 1.725 177.247 175.510 0.020 0.000 1.016 280 N CA 1.428 54.568 53.050 0.151 0.000 0.872 280 N CB -0.195 38.481 38.487 0.315 0.000 0.973 280 N HN 0.216 nan 8.380 nan 0.000 0.433 281 V N 0.027 119.930 119.914 -0.017 0.000 3.141 281 V HA -0.107 4.012 4.120 -0.002 0.000 0.265 281 V C 1.636 177.730 176.094 0.001 0.000 1.126 281 V CA 0.983 63.209 62.300 -0.123 0.000 1.141 281 V CB -0.891 30.876 31.823 -0.093 0.000 0.743 281 V HN 0.223 nan 8.190 nan 0.000 0.492 282 Q N -0.069 119.757 119.800 0.043 0.000 2.515 282 Q HA 0.019 4.358 4.340 -0.002 0.000 0.212 282 Q C 2.162 178.225 176.000 0.104 0.000 0.970 282 Q CA 0.659 56.524 55.803 0.105 0.000 0.941 282 Q CB -0.049 28.765 28.738 0.126 0.000 0.998 282 Q HN 0.571 nan 8.270 nan 0.000 0.518 283 V N -0.115 119.735 119.914 -0.106 0.000 2.594 283 V HA -0.214 3.905 4.120 -0.002 0.000 0.253 283 V C 0.965 176.755 176.094 -0.506 0.000 1.069 283 V CA 1.532 63.636 62.300 -0.327 0.000 1.082 283 V CB -0.258 31.256 31.823 -0.514 0.000 0.680 283 V HN 0.331 nan 8.190 nan 0.000 0.469 284 F N -0.144 119.760 119.950 -0.077 0.000 2.773 284 F HA 0.239 4.765 4.527 -0.002 0.000 0.304 284 F C 1.935 177.712 175.800 -0.039 0.000 1.129 284 F CA 0.127 58.078 58.000 -0.083 0.000 1.378 284 F CB -0.038 38.937 39.000 -0.043 0.000 1.095 284 F HN 0.225 nan 8.300 nan 0.000 0.565 285 E N 0.013 120.304 120.200 0.152 0.000 2.481 285 E HA 0.116 4.465 4.350 -0.002 0.000 0.198 285 E C -0.117 176.640 176.600 0.261 0.000 1.027 285 E CA 0.220 56.740 56.400 0.201 0.000 0.900 285 E CB 0.129 29.961 29.700 0.221 0.000 0.993 285 E HN 0.371 nan 8.360 nan 0.000 0.482 286 F N -1.028 118.933 119.950 0.019 0.000 2.711 286 F HA 0.602 5.127 4.527 -0.002 0.000 0.313 286 F C -1.193 174.591 175.800 -0.027 0.000 1.141 286 F CA -1.218 56.782 58.000 -0.000 0.000 0.941 286 F CB 0.963 39.947 39.000 -0.027 0.000 1.349 286 F HN -0.368 nan 8.300 nan 0.000 0.464 287 Q N 1.438 121.218 119.800 -0.034 0.000 2.423 287 Q HA 0.684 5.023 4.340 -0.002 0.000 0.278 287 Q C -1.626 174.383 176.000 0.014 0.000 1.097 287 Q CA -1.099 54.626 55.803 -0.130 0.000 0.809 287 Q CB 3.415 32.136 28.738 -0.027 0.000 1.391 287 Q HN 0.689 nan 8.270 nan 0.000 0.428 288 L N 1.205 122.415 121.223 -0.021 0.000 2.325 288 L HA 0.477 4.816 4.340 -0.002 0.000 0.279 288 L C 0.608 177.535 176.870 0.095 0.000 1.054 288 L CA -0.667 54.217 54.840 0.072 0.000 0.804 288 L CB 1.494 43.596 42.059 0.071 0.000 1.200 288 L HN 0.752 nan 8.230 nan 0.000 0.436 289 T N -2.196 112.441 114.554 0.138 0.000 2.788 289 T HA 0.078 4.427 4.350 -0.002 0.000 0.287 289 T C 1.289 176.039 174.700 0.083 0.000 1.007 289 T CA -0.153 62.008 62.100 0.102 0.000 1.005 289 T CB 1.281 70.212 68.868 0.105 0.000 1.012 289 T HN 0.721 nan 8.240 nan 0.000 0.530 290 S N 0.221 115.958 115.700 0.062 0.000 2.399 290 S HA -0.154 4.315 4.470 -0.002 0.000 0.231 290 S C 1.660 176.296 174.600 0.061 0.000 1.022 290 S CA 0.824 59.056 58.200 0.053 0.000 0.983 290 S CB -0.628 62.594 63.200 0.037 0.000 0.803 290 S HN 0.721 nan 8.310 nan 0.000 0.480 291 E N 1.691 121.927 120.200 0.060 0.000 2.051 291 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 291 E C 2.174 178.816 176.600 0.070 0.000 0.991 291 E CA 1.431 57.865 56.400 0.057 0.000 0.799 291 E CB -0.475 29.254 29.700 0.049 0.000 0.748 291 E HN 0.782 nan 8.360 nan 0.000 0.449 292 E N 0.049 120.305 120.200 0.093 0.000 2.077 292 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 292 E C 2.092 178.757 176.600 0.107 0.000 0.989 292 E CA 0.871 57.336 56.400 0.109 0.000 0.800 292 E CB -0.064 29.734 29.700 0.163 0.000 0.746 292 E HN 0.147 nan 8.360 nan 0.000 0.452 293 M N 0.765 120.441 119.600 0.125 0.000 2.117 293 M HA -0.158 4.320 4.480 -0.002 0.000 0.262 293 M C 1.969 178.362 176.300 0.155 0.000 1.065 293 M CA 1.569 56.977 55.300 0.180 0.000 1.114 293 M CB -0.648 32.041 32.600 0.148 0.000 1.361 293 M HN -0.001 nan 8.290 nan 0.000 0.408 294 K N -0.033 120.424 120.400 0.097 0.000 2.097 294 K HA -0.040 4.278 4.320 -0.002 0.000 0.205 294 K C 2.105 178.734 176.600 0.049 0.000 1.050 294 K CA 1.336 57.665 56.287 0.070 0.000 0.938 294 K CB -0.219 32.311 32.500 0.049 0.000 0.718 294 K HN 0.289 nan 8.250 nan 0.000 0.442 295 A N 1.347 124.192 122.820 0.042 0.000 1.933 295 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 295 A C 2.081 179.659 177.584 -0.011 0.000 1.175 295 A CA 1.290 53.340 52.037 0.022 0.000 0.628 295 A CB -0.540 18.477 19.000 0.028 0.000 0.814 295 A HN 0.178 nan 8.150 nan 0.000 0.444 296 I N -0.223 120.316 120.570 -0.051 0.000 2.353 296 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 296 I C 1.653 177.638 176.117 -0.220 0.000 1.119 296 I CA 1.126 62.289 61.300 -0.227 0.000 1.417 296 I CB -0.456 37.253 38.000 -0.486 0.000 1.078 296 I HN 0.194 nan 8.210 nan 0.000 0.421 297 D N 1.256 121.640 120.400 -0.026 0.000 2.149 297 D HA -0.150 4.488 4.640 -0.002 0.000 0.198 297 D C 2.210 178.524 176.300 0.024 0.000 0.990 297 D CA 1.593 55.634 54.000 0.069 0.000 0.839 297 D CB -0.481 40.386 40.800 0.112 0.000 0.948 297 D HN 0.413 nan 8.370 nan 0.000 0.460 298 G N 0.251 109.058 108.800 0.012 0.000 2.559 298 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.216 298 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.216 298 G C 1.582 176.495 174.900 0.021 0.000 1.126 298 G CA 0.005 45.113 45.100 0.014 0.000 0.778 298 G HN 0.274 nan 8.290 nan 0.000 0.543 299 L N -0.073 121.171 121.223 0.035 0.000 2.478 299 L HA 0.100 4.438 4.340 -0.002 0.000 0.223 299 L C 1.040 177.988 176.870 0.129 0.000 1.140 299 L CA -0.450 54.456 54.840 0.110 0.000 0.842 299 L CB -0.452 41.719 42.059 0.187 0.000 0.953 299 L HN 0.068 nan 8.230 nan 0.000 0.452 300 N N 2.120 120.866 118.700 0.076 0.000 2.301 300 N HA -0.137 4.602 4.740 -0.002 0.000 0.267 300 N C 0.702 176.221 175.510 0.015 0.000 1.304 300 N CA 0.616 53.699 53.050 0.054 0.000 0.851 300 N CB 0.306 38.790 38.487 -0.005 0.000 1.070 300 N HN 0.283 nan 8.380 nan 0.000 0.483 301 R N 1.610 122.124 120.500 0.024 0.000 2.548 301 R HA 0.187 4.525 4.340 -0.002 0.000 0.449 301 R C -0.036 176.271 176.300 0.012 0.000 0.928 301 R CA -0.577 55.499 56.100 -0.040 0.000 1.107 301 R CB -0.786 29.407 30.300 -0.179 0.000 1.557 301 R HN 0.434 nan 8.270 nan 0.000 0.584 302 N N 0.481 119.247 118.700 0.110 0.000 2.735 302 N HA -0.142 4.597 4.740 -0.002 0.000 0.248 302 N C -1.274 174.363 175.510 0.212 0.000 1.083 302 N CA 0.840 54.036 53.050 0.243 0.000 0.703 302 N CB -0.802 37.758 38.487 0.121 0.000 1.005 302 N HN 0.300 nan 8.380 nan 0.000 0.550 303 V N 1.463 121.486 119.914 0.183 0.000 2.304 303 V HA 0.261 4.380 4.120 -0.002 0.000 0.269 303 V C 0.871 176.798 176.094 -0.279 0.000 1.036 303 V CA -0.507 61.744 62.300 -0.082 0.000 0.840 303 V CB 1.055 32.783 31.823 -0.158 0.000 1.036 303 V HN 0.226 nan 8.190 nan 0.000 0.466 304 R N 3.638 123.842 120.500 -0.493 0.000 2.215 304 R HA 0.298 4.637 4.340 -0.002 0.000 0.336 304 R C 0.077 176.160 176.300 -0.361 0.000 0.996 304 R CA -0.361 55.314 56.100 -0.708 0.000 0.847 304 R CB 0.617 30.360 30.300 -0.929 0.000 1.127 304 R HN 0.638 nan 8.270 nan 0.000 0.465 305 Y N 3.061 123.324 120.300 -0.062 0.000 2.220 305 Y HA -0.077 4.472 4.550 -0.002 0.000 0.291 305 Y C 0.744 176.666 175.900 0.036 0.000 1.129 305 Y CA 0.701 58.798 58.100 -0.004 0.000 1.161 305 Y CB 0.305 38.755 38.460 -0.017 0.000 0.997 305 Y HN 0.369 nan 8.280 nan 0.000 0.522 306 L N 1.319 122.662 121.223 0.200 0.000 2.314 306 L HA 0.199 4.537 4.340 -0.002 0.000 0.275 306 L C 1.245 178.255 176.870 0.233 0.000 1.068 306 L CA -0.079 54.914 54.840 0.256 0.000 0.894 306 L CB 0.220 42.485 42.059 0.342 0.000 1.275 306 L HN 0.248 nan 8.230 nan 0.000 0.432 307 T N -0.091 114.640 114.554 0.295 0.000 3.035 307 T HA 0.018 4.367 4.350 -0.002 0.000 0.259 307 T C 1.017 176.159 174.700 0.737 0.000 1.078 307 T CA -0.062 62.303 62.100 0.441 0.000 1.132 307 T CB -0.121 68.959 68.868 0.352 0.000 0.900 307 T HN 0.250 nan 8.240 nan 0.000 0.480 308 L N 2.869 124.440 121.223 0.580 0.000 3.739 308 L HA -0.159 4.180 4.340 -0.002 0.000 0.442 308 L C 0.785 178.001 176.870 0.575 0.000 1.241 308 L CA 0.869 56.044 54.840 0.559 0.000 0.819 308 L CB -2.179 40.127 42.059 0.413 0.000 1.679 308 L HN 0.597 nan 8.230 nan 0.000 0.889 309 D N -0.909 119.724 120.400 0.389 0.000 2.363 309 D HA -0.090 4.549 4.640 -0.002 0.000 0.226 309 D C 1.735 178.056 176.300 0.034 0.000 1.020 309 D CA 0.926 55.041 54.000 0.192 0.000 0.892 309 D CB -0.333 40.549 40.800 0.137 0.000 0.900 309 D HN 0.713 nan 8.370 nan 0.000 0.531 310 I N -3.605 116.950 120.570 -0.025 0.000 2.614 310 I HA -0.028 4.141 4.170 -0.002 0.000 0.258 310 I C 0.827 176.847 176.117 -0.160 0.000 1.189 310 I CA 0.691 61.876 61.300 -0.193 0.000 1.462 310 I CB -0.569 37.208 38.000 -0.372 0.000 1.092 310 I HN -0.246 nan 8.210 nan 0.000 0.442 311 F N 2.169 122.284 119.950 0.275 0.000 2.693 311 F HA 0.519 5.045 4.527 -0.002 0.000 0.303 311 F C 1.599 177.550 175.800 0.252 0.000 1.097 311 F CA -0.628 57.645 58.000 0.455 0.000 1.330 311 F CB -0.606 38.709 39.000 0.525 0.000 1.067 311 F HN -0.002 nan 8.300 nan 0.000 0.565 312 A N -0.097 122.674 122.820 -0.081 0.000 2.386 312 A HA 0.577 4.896 4.320 -0.002 0.000 0.248 312 A C 1.317 178.746 177.584 -0.259 0.000 1.082 312 A CA 0.782 52.462 52.037 -0.596 0.000 0.789 312 A CB -0.194 18.366 19.000 -0.734 0.000 1.025 312 A HN 0.671 nan 8.150 nan 0.000 0.490 313 G N 0.882 109.528 108.800 -0.257 0.000 3.246 313 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.196 313 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.196 313 G C -2.219 172.550 174.900 -0.219 0.000 2.019 313 G CA -0.078 44.881 45.100 -0.235 0.000 1.385 313 G HN 0.832 nan 8.290 nan 0.000 0.484 314 P HA 0.293 nan 4.420 nan 0.000 0.268 314 P C -1.793 175.446 177.300 -0.101 0.000 1.208 314 P CA -0.824 62.145 63.100 -0.220 0.000 0.777 314 P CB 0.673 32.215 31.700 -0.264 0.000 0.875 315 P HA -0.136 nan 4.420 nan 0.000 0.220 315 P C 0.640 177.869 177.300 -0.119 0.000 1.148 315 P CA 1.293 64.340 63.100 -0.087 0.000 0.803 315 P CB 0.034 31.677 31.700 -0.095 0.000 0.782 316 N N -1.254 117.356 118.700 -0.149 0.000 2.512 316 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 316 N C 0.442 175.781 175.510 -0.284 0.000 1.073 316 N CA 0.080 52.978 53.050 -0.253 0.000 0.911 316 N CB -1.017 37.309 38.487 -0.268 0.000 0.964 316 N HN 0.303 nan 8.380 nan 0.000 0.447 317 Y N 3.491 123.645 120.300 -0.243 0.000 2.729 317 Y HA 0.017 4.566 4.550 -0.002 0.000 0.331 317 Y C -1.322 174.388 175.900 -0.316 0.000 1.208 317 Y CA -1.122 56.841 58.100 -0.228 0.000 1.521 317 Y CB 0.960 39.391 38.460 -0.049 0.000 1.233 317 Y HN 0.083 nan 8.280 nan 0.000 0.539 318 P HA -0.012 nan 4.420 nan 0.000 0.239 318 P C 0.442 177.451 177.300 -0.486 0.000 1.188 318 P CA 0.930 63.539 63.100 -0.818 0.000 0.794 318 P CB 0.121 31.258 31.700 -0.939 0.000 0.937 319 F N 0.204 119.834 119.950 -0.534 0.000 2.727 319 F HA 0.100 4.625 4.527 -0.002 0.000 0.302 319 F C 2.036 177.885 175.800 0.080 0.000 1.097 319 F CA -0.202 57.712 58.000 -0.143 0.000 1.330 319 F CB -0.157 38.790 39.000 -0.088 0.000 1.084 319 F HN -0.101 nan 8.300 nan 0.000 0.578 320 S N -1.441 114.412 115.700 0.255 0.000 2.377 320 S HA -0.066 4.402 4.470 -0.002 0.000 0.223 320 S C 0.454 175.140 174.600 0.143 0.000 1.030 320 S CA 0.204 58.549 58.200 0.243 0.000 0.970 320 S CB -0.238 63.094 63.200 0.221 0.000 0.830 320 S HN 0.125 nan 8.310 nan 0.000 0.473 321 D N 1.682 122.131 120.400 0.082 0.000 2.378 321 D HA 0.082 4.721 4.640 -0.002 0.000 0.238 321 D C 1.231 177.580 176.300 0.083 0.000 1.180 321 D CA -0.038 53.981 54.000 0.033 0.000 0.895 321 D CB 0.348 41.115 40.800 -0.054 0.000 1.192 321 D HN 0.310 nan 8.370 nan 0.000 0.438 322 E N 0.541 120.782 120.200 0.069 0.000 2.070 322 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 322 E C -0.106 176.639 176.600 0.243 0.000 1.004 322 E CA 1.388 57.877 56.400 0.148 0.000 0.805 322 E CB 0.184 29.986 29.700 0.169 0.000 0.744 322 E HN 0.609 nan 8.360 nan 0.000 0.451 323 Y N 0.000 120.317 120.300 0.029 0.000 2.660 323 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 323 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 323 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758