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 2iip_1_C DATA FIRST_RESID 5 DATA SEQUENCE FTSKDTYLSH FNPRDYLEKY YKXXXXXSAE SQILKHLLKN LFKIFCLDGV DATA SEQUENCE KGDLLIDIGS GPTIYQLLSA CESFKEIVVT DYSDQNLQEL EKWLKAAPAA DATA SEQUENCE FDWSPVVTYV CDLEGNRVKG PEKEEKLRQA VKQVLKCDVT QSQPLGAVPL DATA SEQUENCE PPADCVLSTL CLDAACPDLP TYCRALRNLG SLLKPGGFLV IMDALKSSYY DATA SEQUENCE MIGEQKFSSL PLGREAVEAA VKEAGYTIEW FEVISQSYSS TMANNEGLFS DATA SEQUENCE LVARKL 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.821 175.800 0.034 0.000 0.967 5 F CA 0.000 58.026 58.000 0.043 0.000 1.383 5 F CB 0.000 39.038 39.000 0.064 0.000 1.145 6 T N 3.969 118.338 114.554 -0.309 0.000 2.793 6 T HA 0.277 4.627 4.350 -0.001 0.000 0.289 6 T C 0.137 174.937 174.700 0.167 0.000 0.956 6 T CA 0.294 62.320 62.100 -0.123 0.000 1.177 6 T CB 0.078 68.823 68.868 -0.205 0.000 0.897 6 T HN 0.617 nan 8.240 nan 0.000 0.533 7 S N 3.135 118.917 115.700 0.137 0.000 2.585 7 S HA 0.166 4.636 4.470 -0.001 0.000 0.273 7 S C 1.415 176.162 174.600 0.245 0.000 1.339 7 S CA -0.969 57.341 58.200 0.182 0.000 1.028 7 S CB 0.923 64.192 63.200 0.116 0.000 0.906 7 S HN 0.804 nan 8.310 nan 0.000 0.528 8 K N 0.508 121.010 120.400 0.170 0.000 2.283 8 K HA -0.102 4.218 4.320 -0.001 0.000 0.202 8 K C 0.332 177.114 176.600 0.303 0.000 1.048 8 K CA 1.325 57.678 56.287 0.111 0.000 0.948 8 K CB -0.300 31.897 32.500 -0.504 0.000 0.742 8 K HN 0.516 nan 8.250 nan 0.000 0.458 9 D N 1.102 121.664 120.400 0.271 0.000 2.277 9 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 9 D C 1.381 177.848 176.300 0.278 0.000 0.962 9 D CA 0.993 55.183 54.000 0.316 0.000 0.865 9 D CB 0.026 40.961 40.800 0.224 0.000 0.939 9 D HN 0.233 nan 8.370 nan 0.000 0.510 10 T N 0.167 114.859 114.554 0.229 0.000 2.915 10 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 10 T C 1.623 176.484 174.700 0.269 0.000 1.071 10 T CA 0.571 62.777 62.100 0.177 0.000 1.132 10 T CB -0.227 68.625 68.868 -0.027 0.000 0.878 10 T HN 0.222 nan 8.240 nan 0.000 0.479 11 Y N 1.242 121.746 120.300 0.341 0.000 2.224 11 Y HA 0.007 4.556 4.550 -0.000 0.000 0.289 11 Y C 2.166 178.238 175.900 0.286 0.000 1.146 11 Y CA 0.753 59.054 58.100 0.336 0.000 1.182 11 Y CB -0.427 38.115 38.460 0.136 0.000 0.983 11 Y HN 0.159 nan 8.280 nan 0.000 0.524 12 L N -1.466 119.991 121.223 0.390 0.000 2.046 12 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 12 L C 2.265 179.256 176.870 0.202 0.000 1.077 12 L CA 1.562 56.550 54.840 0.247 0.000 0.747 12 L CB -0.607 41.574 42.059 0.202 0.000 0.896 12 L HN 0.112 nan 8.230 nan 0.000 0.432 13 S N -1.957 113.877 115.700 0.224 0.000 2.421 13 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 13 S C 1.512 176.127 174.600 0.024 0.000 1.035 13 S CA 0.669 58.948 58.200 0.133 0.000 0.953 13 S CB -0.016 63.310 63.200 0.211 0.000 0.810 13 S HN 0.470 nan 8.310 nan 0.000 0.497 14 H N -1.416 117.759 119.070 0.174 0.000 3.046 14 H HA 0.394 4.950 4.556 -0.000 0.000 0.262 14 H C -0.399 175.159 175.328 0.385 0.000 1.044 14 H CA -0.492 55.659 56.048 0.172 0.000 1.209 14 H CB 0.362 30.123 29.762 -0.002 0.000 1.507 14 H HN 0.271 nan 8.280 nan 0.000 0.507 15 F N 2.448 122.607 119.950 0.349 0.000 2.404 15 F HA 0.217 4.744 4.527 -0.001 0.000 0.359 15 F C 0.223 176.096 175.800 0.122 0.000 1.134 15 F CA -0.621 57.492 58.000 0.188 0.000 1.160 15 F CB 0.306 39.300 39.000 -0.010 0.000 1.186 15 F HN 0.008 nan 8.300 nan 0.000 0.526 16 N N 8.791 127.461 118.700 -0.051 0.000 2.482 16 N HA 0.136 4.876 4.740 -0.001 0.000 0.242 16 N C -1.729 173.758 175.510 -0.038 0.000 1.100 16 N CA -1.666 51.387 53.050 0.005 0.000 0.946 16 N CB 1.206 39.695 38.487 0.003 0.000 1.227 16 N HN 0.365 nan 8.380 nan 0.000 0.508 17 P HA -0.143 nan 4.420 nan 0.000 0.218 17 P C 0.672 178.075 177.300 0.171 0.000 1.148 17 P CA 1.188 64.445 63.100 0.261 0.000 0.822 17 P CB 0.519 32.396 31.700 0.295 0.000 0.784 18 R N 0.197 120.764 120.500 0.112 0.000 2.075 18 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 18 R C 2.025 178.356 176.300 0.052 0.000 1.126 18 R CA 1.505 57.656 56.100 0.084 0.000 0.963 18 R CB -1.597 28.762 30.300 0.097 0.000 0.858 18 R HN 0.195 nan 8.270 nan 0.000 0.435 19 D N -0.315 120.109 120.400 0.040 0.000 2.117 19 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 19 D C 1.613 177.937 176.300 0.040 0.000 0.987 19 D CA 0.969 54.983 54.000 0.024 0.000 0.829 19 D CB -0.437 40.370 40.800 0.012 0.000 0.961 19 D HN 0.168 nan 8.370 nan 0.000 0.460 20 Y N 1.432 121.670 120.300 -0.103 0.000 2.114 20 Y HA -0.231 4.319 4.550 -0.001 0.000 0.282 20 Y C 2.025 178.004 175.900 0.132 0.000 1.165 20 Y CA 1.461 59.558 58.100 -0.006 0.000 1.148 20 Y CB -0.483 37.882 38.460 -0.158 0.000 0.972 20 Y HN -0.045 nan 8.280 nan 0.000 0.504 21 L N -0.266 120.890 121.223 -0.113 0.000 2.027 21 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 21 L C 2.573 179.258 176.870 -0.308 0.000 1.074 21 L CA 1.828 56.385 54.840 -0.472 0.000 0.745 21 L CB -0.674 40.675 42.059 -1.184 0.000 0.898 21 L HN 0.228 nan 8.230 nan 0.000 0.433 22 E N 0.296 120.440 120.200 -0.092 0.000 2.153 22 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 22 E C 2.158 178.711 176.600 -0.078 0.000 0.988 22 E CA 1.022 57.448 56.400 0.045 0.000 0.811 22 E CB 0.187 29.927 29.700 0.066 0.000 0.746 22 E HN 0.327 nan 8.360 nan 0.000 0.466 23 K N -0.799 119.502 120.400 -0.165 0.000 2.116 23 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 23 K C 1.207 177.436 176.600 -0.618 0.000 1.052 23 K CA 0.966 57.039 56.287 -0.357 0.000 0.952 23 K CB 0.189 32.470 32.500 -0.364 0.000 0.729 23 K HN 0.143 nan 8.250 nan 0.000 0.446 24 Y N -2.369 117.651 120.300 -0.467 0.000 2.444 24 Y HA 0.096 4.646 4.550 -0.001 0.000 0.252 24 Y C 0.381 175.676 175.900 -1.007 0.000 1.091 24 Y CA -0.059 57.569 58.100 -0.786 0.000 1.276 24 Y CB 0.803 38.564 38.460 -1.165 0.000 1.170 24 Y HN 0.001 nan 8.280 nan 0.000 0.517 25 Y N 0.065 120.286 120.300 -0.133 0.000 2.717 25 Y HA 0.222 4.772 4.550 -0.000 0.000 0.250 25 Y C 0.586 176.488 175.900 0.004 0.000 1.149 25 Y CA -1.334 56.689 58.100 -0.129 0.000 1.211 25 Y CB 0.155 38.440 38.460 -0.292 0.000 1.289 25 Y HN -0.136 nan 8.280 nan 0.000 0.552 33 A N 3.522 126.321 122.820 -0.036 0.000 1.978 33 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 33 A C 1.581 179.123 177.584 -0.069 0.000 1.170 33 A CA 2.138 54.147 52.037 -0.047 0.000 0.636 33 A CB -0.625 18.364 19.000 -0.020 0.000 0.810 33 A HN 0.791 nan 8.150 nan 0.000 0.448 34 E N -0.494 119.692 120.200 -0.024 0.000 2.150 34 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 34 E C 2.224 178.770 176.600 -0.090 0.000 0.985 34 E CA 1.149 57.545 56.400 -0.006 0.000 0.814 34 E CB -0.354 29.313 29.700 -0.055 0.000 0.752 34 E HN 0.534 nan 8.360 nan 0.000 0.466 35 S N -0.342 115.304 115.700 -0.091 0.000 2.387 35 S HA -0.132 4.338 4.470 -0.001 0.000 0.226 35 S C 1.741 176.281 174.600 -0.099 0.000 1.026 35 S CA 0.686 58.828 58.200 -0.097 0.000 0.972 35 S CB 0.004 63.159 63.200 -0.075 0.000 0.814 35 S HN 0.125 nan 8.310 nan 0.000 0.477 36 Q N 0.936 120.687 119.800 -0.083 0.000 2.050 36 Q HA -0.030 4.310 4.340 -0.001 0.000 0.202 36 Q C 2.232 178.191 176.000 -0.067 0.000 0.980 36 Q CA 1.352 57.115 55.803 -0.067 0.000 0.840 36 Q CB -0.677 28.021 28.738 -0.067 0.000 0.898 36 Q HN 0.596 nan 8.270 nan 0.000 0.424 37 I N 0.608 121.098 120.570 -0.134 0.000 2.127 37 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 37 I C 2.311 178.407 176.117 -0.035 0.000 1.075 37 I CA 0.775 61.992 61.300 -0.138 0.000 1.334 37 I CB -0.443 37.330 38.000 -0.378 0.000 1.040 37 I HN 0.152 nan 8.210 nan 0.000 0.405 38 L N 1.099 122.267 121.223 -0.092 0.000 1.997 38 L HA -0.278 4.062 4.340 -0.001 0.000 0.216 38 L C 2.427 179.241 176.870 -0.093 0.000 1.074 38 L CA 1.989 56.767 54.840 -0.103 0.000 0.763 38 L CB -0.834 41.149 42.059 -0.127 0.000 0.890 38 L HN 0.129 nan 8.230 nan 0.000 0.434 39 K N -1.631 118.675 120.400 -0.158 0.000 2.044 39 K HA -0.291 4.029 4.320 -0.001 0.000 0.210 39 K C 2.181 178.809 176.600 0.047 0.000 1.049 39 K CA 1.877 58.033 56.287 -0.219 0.000 0.927 39 K CB -0.456 31.956 32.500 -0.147 0.000 0.713 39 K HN 0.570 nan 8.250 nan 0.000 0.443 40 H N 0.820 119.894 119.070 0.008 0.000 2.353 40 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 40 H C 1.801 177.181 175.328 0.087 0.000 1.090 40 H CA 1.582 57.663 56.048 0.055 0.000 1.327 40 H CB -0.195 29.572 29.762 0.009 0.000 1.383 40 H HN 0.054 nan 8.280 nan 0.000 0.508 41 L N -0.145 121.044 121.223 -0.055 0.000 1.989 41 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 41 L C 2.641 179.549 176.870 0.063 0.000 1.071 41 L CA 1.519 56.355 54.840 -0.007 0.000 0.749 41 L CB -0.583 41.601 42.059 0.208 0.000 0.890 41 L HN 0.329 nan 8.230 nan 0.000 0.431 42 L N -0.497 120.807 121.223 0.136 0.000 2.042 42 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 42 L C 2.661 179.665 176.870 0.223 0.000 1.076 42 L CA 1.449 56.417 54.840 0.212 0.000 0.749 42 L CB -0.525 41.670 42.059 0.226 0.000 0.893 42 L HN 0.219 nan 8.230 nan 0.000 0.432 43 K N -0.311 120.204 120.400 0.192 0.000 2.097 43 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 43 K C 1.919 178.605 176.600 0.143 0.000 1.050 43 K CA 1.147 57.564 56.287 0.217 0.000 0.938 43 K CB -0.127 32.486 32.500 0.189 0.000 0.718 43 K HN 0.239 nan 8.250 nan 0.000 0.442 44 N N 1.059 119.749 118.700 -0.017 0.000 2.216 44 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 44 N C 1.771 177.224 175.510 -0.097 0.000 1.017 44 N CA 0.910 53.917 53.050 -0.071 0.000 0.861 44 N CB -0.153 38.255 38.487 -0.132 0.000 0.986 44 N HN 0.083 nan 8.380 nan 0.000 0.428 45 L N -0.565 120.647 121.223 -0.018 0.000 2.093 45 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 45 L C 2.095 178.998 176.870 0.055 0.000 1.085 45 L CA 0.771 55.601 54.840 -0.016 0.000 0.755 45 L CB -0.456 41.698 42.059 0.158 0.000 0.904 45 L HN 0.067 nan 8.230 nan 0.000 0.435 46 F N 1.340 121.296 119.950 0.011 0.000 2.051 46 F HA -0.258 4.269 4.527 -0.001 0.000 0.296 46 F C 2.630 178.386 175.800 -0.073 0.000 1.122 46 F CA 1.981 59.990 58.000 0.016 0.000 1.201 46 F CB -0.349 38.667 39.000 0.027 0.000 0.978 46 F HN -0.116 nan 8.300 nan 0.000 0.472 47 K N 0.491 120.699 120.400 -0.321 0.000 2.034 47 K HA -0.245 4.075 4.320 -0.001 0.000 0.214 47 K C 2.096 178.365 176.600 -0.551 0.000 1.051 47 K CA 2.657 58.653 56.287 -0.485 0.000 0.931 47 K CB -0.570 31.733 32.500 -0.329 0.000 0.715 47 K HN 0.471 nan 8.250 nan 0.000 0.446 48 I N -0.343 119.893 120.570 -0.557 0.000 2.202 48 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 48 I C 1.752 177.504 176.117 -0.609 0.000 1.091 48 I CA 1.173 62.051 61.300 -0.703 0.000 1.368 48 I CB -0.100 37.371 38.000 -0.881 0.000 1.058 48 I HN 0.127 nan 8.210 nan 0.000 0.410 49 F N -0.924 118.886 119.950 -0.233 0.000 2.446 49 F HA -0.005 4.521 4.527 -0.001 0.000 0.292 49 F C 2.316 177.985 175.800 -0.218 0.000 1.096 49 F CA 0.404 58.310 58.000 -0.157 0.000 1.438 49 F CB -0.811 38.173 39.000 -0.026 0.000 1.107 49 F HN 0.099 nan 8.300 nan 0.000 0.546 50 C N -1.011 118.183 119.300 -0.175 0.000 2.525 50 C HA 0.158 4.618 4.460 -0.001 0.000 0.291 50 C C 2.519 177.275 174.990 -0.390 0.000 1.351 50 C CA 0.044 58.892 59.018 -0.284 0.000 1.771 50 C CB -0.584 26.947 27.740 -0.349 0.000 2.177 50 C HN 0.279 nan 8.230 nan 0.000 0.510 51 L N 0.522 121.417 121.223 -0.546 0.000 2.189 51 L HA 0.204 4.543 4.340 -0.001 0.000 0.199 51 L C 0.921 177.612 176.870 -0.298 0.000 1.074 51 L CA 1.840 56.428 54.840 -0.420 0.000 0.783 51 L CB -0.897 40.880 42.059 -0.471 0.000 0.955 51 L HN 0.257 nan 8.230 nan 0.000 0.460 52 D N -1.117 119.079 120.400 -0.341 0.000 2.433 52 D HA 0.265 4.905 4.640 -0.001 0.000 0.255 52 D C 0.774 176.927 176.300 -0.244 0.000 1.226 52 D CA 0.183 54.008 54.000 -0.291 0.000 1.015 52 D CB 0.438 41.009 40.800 -0.382 0.000 1.091 52 D HN 0.110 nan 8.370 nan 0.000 0.527 53 G N -0.489 108.190 108.800 -0.201 0.000 3.882 53 G HA2 0.314 4.274 3.960 -0.001 0.000 0.283 53 G HA3 0.314 4.274 3.960 -0.001 0.000 0.283 53 G C -0.235 174.509 174.900 -0.261 0.000 1.283 53 G CA -0.311 44.695 45.100 -0.157 0.000 1.402 53 G HN 0.170 nan 8.290 nan 0.000 0.618 54 V N 1.173 120.861 119.914 -0.377 0.000 2.284 54 V HA 0.374 4.494 4.120 -0.001 0.000 0.260 54 V C 0.078 176.060 176.094 -0.187 0.000 1.084 54 V CA -0.240 61.720 62.300 -0.566 0.000 0.894 54 V CB -0.069 31.387 31.823 -0.611 0.000 1.119 54 V HN 0.342 nan 8.190 nan 0.000 0.484 55 K N 2.480 122.664 120.400 -0.360 0.000 2.480 55 K HA 0.934 5.254 4.320 -0.001 0.000 0.258 55 K C 0.067 176.258 176.600 -0.681 0.000 0.990 55 K CA -0.676 55.145 56.287 -0.778 0.000 0.857 55 K CB 2.923 35.194 32.500 -0.382 0.000 1.384 55 K HN 0.682 nan 8.250 nan 0.000 0.446 56 G N 0.085 108.347 108.800 -0.897 0.000 2.336 56 G HA2 0.028 3.988 3.960 -0.001 0.000 0.286 56 G HA3 0.028 3.988 3.960 -0.001 0.000 0.286 56 G C -0.958 173.860 174.900 -0.137 0.000 1.269 56 G CA -0.468 44.507 45.100 -0.210 0.000 0.873 56 G HN 0.496 nan 8.290 nan 0.000 0.494 57 D N -0.996 119.462 120.400 0.096 0.000 2.290 57 D HA 0.151 4.791 4.640 -0.001 0.000 0.224 57 D C 0.520 176.942 176.300 0.203 0.000 0.967 57 D CA 0.837 54.896 54.000 0.099 0.000 0.893 57 D CB 0.573 41.413 40.800 0.067 0.000 1.037 57 D HN 0.183 nan 8.370 nan 0.000 0.477 58 L N 1.250 122.621 121.223 0.246 0.000 2.349 58 L HA 0.451 4.790 4.340 -0.001 0.000 0.278 58 L C -1.294 175.643 176.870 0.111 0.000 0.996 58 L CA -0.675 54.261 54.840 0.161 0.000 0.825 58 L CB 1.853 43.956 42.059 0.074 0.000 1.243 58 L HN -0.142 nan 8.230 nan 0.000 0.412 59 L N 5.731 126.885 121.223 -0.114 0.000 2.329 59 L HA 0.659 4.999 4.340 -0.001 0.000 0.279 59 L C -1.055 175.677 176.870 -0.231 0.000 1.014 59 L CA -0.414 54.183 54.840 -0.404 0.000 0.814 59 L CB 1.400 42.908 42.059 -0.919 0.000 1.257 59 L HN 0.623 nan 8.230 nan 0.000 0.424 60 I N 3.721 124.181 120.570 -0.184 0.000 2.339 60 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 60 I C -0.774 175.250 176.117 -0.154 0.000 0.994 60 I CA -0.494 60.726 61.300 -0.134 0.000 1.191 60 I CB 1.475 39.429 38.000 -0.077 0.000 1.343 60 I HN 0.553 nan 8.210 nan 0.000 0.458 61 D N 7.564 127.868 120.400 -0.160 0.000 2.249 61 D HA 0.357 4.997 4.640 -0.001 0.000 0.246 61 D C -0.710 175.512 176.300 -0.129 0.000 1.114 61 D CA -0.167 53.736 54.000 -0.163 0.000 0.854 61 D CB 0.996 41.677 40.800 -0.198 0.000 1.132 61 D HN 0.190 nan 8.370 nan 0.000 0.461 62 I N 3.516 124.014 120.570 -0.119 0.000 2.362 62 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 62 I C 1.141 177.185 176.117 -0.120 0.000 0.994 62 I CA -0.422 60.815 61.300 -0.105 0.000 1.158 62 I CB 0.977 38.923 38.000 -0.089 0.000 1.315 62 I HN 0.798 nan 8.210 nan 0.000 0.451 63 G N 4.375 113.099 108.800 -0.126 0.000 2.212 63 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.255 63 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.255 63 G C 0.936 175.739 174.900 -0.162 0.000 1.062 63 G CA 0.480 45.485 45.100 -0.158 0.000 0.815 63 G HN 0.587 nan 8.290 nan 0.000 0.497 64 S N -0.397 115.214 115.700 -0.148 0.000 2.387 64 S HA 0.170 4.640 4.470 -0.001 0.000 0.230 64 S C 2.577 177.104 174.600 -0.121 0.000 1.035 64 S CA 1.897 60.006 58.200 -0.151 0.000 1.014 64 S CB -0.506 62.609 63.200 -0.142 0.000 0.836 64 S HN 2.447 nan 8.310 nan 0.000 0.466 65 G N 1.457 110.175 108.800 -0.137 0.000 2.547 65 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.271 65 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.271 65 G C -2.504 172.399 174.900 0.005 0.000 1.209 65 G CA 0.132 45.159 45.100 -0.122 0.000 0.959 65 G HN 0.393 nan 8.290 nan 0.000 0.563 66 P HA 0.252 nan 4.420 nan 0.000 0.259 66 P C 0.351 177.772 177.300 0.201 0.000 1.530 66 P CA 1.149 64.363 63.100 0.190 0.000 1.022 66 P CB 0.206 32.072 31.700 0.276 0.000 1.514 67 T N -1.805 112.795 114.554 0.077 0.000 2.888 67 T HA 0.579 4.928 4.350 -0.001 0.000 0.284 67 T C 0.637 175.041 174.700 -0.494 0.000 1.017 67 T CA -0.689 61.372 62.100 -0.066 0.000 1.022 67 T CB 1.291 70.147 68.868 -0.020 0.000 1.013 67 T HN -0.076 nan 8.240 nan 0.000 0.465 68 I N -0.749 119.150 120.570 -1.119 0.000 4.327 68 I HA 0.272 4.442 4.170 -0.001 0.000 0.331 68 I C 1.560 177.018 176.117 -1.098 0.000 1.348 68 I CA -0.530 60.104 61.300 -1.111 0.000 1.152 68 I CB -0.819 36.360 38.000 -1.368 0.000 1.151 68 I HN 0.759 nan 8.210 nan 0.000 0.410 69 Y N 2.548 122.119 120.300 -1.215 0.000 2.241 69 Y HA -0.225 4.325 4.550 -0.001 0.000 0.286 69 Y C 2.275 177.984 175.900 -0.318 0.000 1.166 69 Y CA 1.766 59.483 58.100 -0.639 0.000 1.203 69 Y CB -1.067 37.202 38.460 -0.319 0.000 0.977 69 Y HN 0.430 nan 8.280 nan 0.000 0.529 70 Q N 1.515 120.498 119.800 -1.361 0.000 2.488 70 Q HA -0.029 4.311 4.340 -0.001 0.000 0.211 70 Q C 1.264 177.012 176.000 -0.420 0.000 0.967 70 Q CA 1.340 56.651 55.803 -0.819 0.000 0.926 70 Q CB -0.447 27.779 28.738 -0.855 0.000 0.992 70 Q HN 0.752 nan 8.270 nan 0.000 0.506 71 L N -0.387 120.572 121.223 -0.441 0.000 2.664 71 L HA 0.177 4.517 4.340 -0.001 0.000 0.233 71 L C 2.051 178.775 176.870 -0.245 0.000 1.113 71 L CA -0.167 54.469 54.840 -0.340 0.000 0.896 71 L CB -0.105 41.754 42.059 -0.333 0.000 1.163 71 L HN 0.002 nan 8.230 nan 0.000 0.497 72 L N -0.284 120.817 121.223 -0.203 0.000 1.994 72 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 72 L C 2.609 179.477 176.870 -0.003 0.000 1.071 72 L CA 1.491 56.278 54.840 -0.089 0.000 0.745 72 L CB -0.414 41.613 42.059 -0.054 0.000 0.892 72 L HN 0.195 nan 8.230 nan 0.000 0.431 73 S N -0.404 115.339 115.700 0.071 0.000 2.406 73 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 73 S C 2.120 176.748 174.600 0.048 0.000 1.020 73 S CA 0.874 59.171 58.200 0.160 0.000 0.965 73 S CB -0.221 63.176 63.200 0.329 0.000 0.798 73 S HN 0.464 nan 8.310 nan 0.000 0.488 74 A N 1.158 123.852 122.820 -0.210 0.000 2.019 74 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 74 A C 2.457 179.910 177.584 -0.219 0.000 1.164 74 A CA 1.575 53.218 52.037 -0.657 0.000 0.644 74 A CB -1.339 16.981 19.000 -1.134 0.000 0.805 74 A HN 0.814 nan 8.150 nan 0.000 0.449 75 C N -1.112 118.109 119.300 -0.131 0.000 2.432 75 C HA 0.035 4.494 4.460 -0.001 0.000 0.282 75 C C 1.970 176.952 174.990 -0.013 0.000 1.388 75 C CA 0.821 59.809 59.018 -0.050 0.000 1.777 75 C CB -0.979 26.739 27.740 -0.037 0.000 1.882 75 C HN 0.543 nan 8.230 nan 0.000 0.520 76 E N 1.694 121.891 120.200 -0.005 0.000 2.265 76 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 76 E C 2.119 178.697 176.600 -0.037 0.000 0.996 76 E CA 1.452 57.853 56.400 0.002 0.000 0.832 76 E CB -0.201 29.522 29.700 0.039 0.000 0.756 76 E HN 0.815 nan 8.360 nan 0.000 0.491 77 S N -1.006 114.661 115.700 -0.056 0.000 2.549 77 S HA 0.218 4.687 4.470 -0.001 0.000 0.225 77 S C 0.116 174.434 174.600 -0.470 0.000 1.039 77 S CA -0.351 57.718 58.200 -0.219 0.000 0.942 77 S CB 0.555 63.651 63.200 -0.172 0.000 0.881 77 S HN 0.015 nan 8.310 nan 0.000 0.503 78 F N 1.966 121.833 119.950 -0.138 0.000 2.482 78 F HA 0.483 5.009 4.527 -0.000 0.000 0.331 78 F C 1.149 176.898 175.800 -0.086 0.000 1.115 78 F CA -0.927 57.005 58.000 -0.114 0.000 0.955 78 F CB 1.393 40.292 39.000 -0.168 0.000 1.136 78 F HN -0.286 nan 8.300 nan 0.000 0.452 79 K N 1.420 121.862 120.400 0.070 0.000 2.155 79 K HA 0.027 4.347 4.320 -0.001 0.000 0.203 79 K C -0.156 176.469 176.600 0.041 0.000 1.052 79 K CA 1.015 57.321 56.287 0.032 0.000 0.948 79 K CB 0.211 32.719 32.500 0.013 0.000 0.728 79 K HN 0.669 nan 8.250 nan 0.000 0.448 80 E N 0.438 120.678 120.200 0.065 0.000 2.256 80 E HA 0.414 4.763 4.350 -0.001 0.000 0.268 80 E C -0.836 175.771 176.600 0.013 0.000 0.877 80 E CA -0.377 56.043 56.400 0.033 0.000 0.757 80 E CB 2.400 32.119 29.700 0.031 0.000 1.183 80 E HN -0.026 nan 8.360 nan 0.000 0.418 81 I N 2.297 122.850 120.570 -0.029 0.000 2.466 81 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 81 I C -0.742 175.332 176.117 -0.071 0.000 1.026 81 I CA -1.063 60.186 61.300 -0.084 0.000 1.078 81 I CB 2.085 40.014 38.000 -0.119 0.000 1.249 81 I HN 0.177 nan 8.210 nan 0.000 0.429 82 V N 6.666 126.530 119.914 -0.084 0.000 2.384 82 V HA 0.339 4.459 4.120 -0.001 0.000 0.287 82 V C 0.041 176.082 176.094 -0.090 0.000 1.020 82 V CA -0.749 61.510 62.300 -0.068 0.000 0.850 82 V CB 1.826 33.617 31.823 -0.053 0.000 0.987 82 V HN 0.510 nan 8.190 nan 0.000 0.436 83 V N 2.708 122.574 119.914 -0.080 0.000 2.539 83 V HA 0.987 5.107 4.120 -0.001 0.000 0.292 83 V C 0.055 176.104 176.094 -0.074 0.000 1.045 83 V CA -0.099 62.146 62.300 -0.092 0.000 0.945 83 V CB 1.427 33.197 31.823 -0.090 0.000 0.993 83 V HN 1.004 nan 8.190 nan 0.000 0.464 84 T N 0.408 114.912 114.554 -0.084 0.000 2.923 84 T HA 0.747 5.097 4.350 -0.001 0.000 0.311 84 T C -1.184 173.467 174.700 -0.082 0.000 1.183 84 T CA -0.409 61.649 62.100 -0.071 0.000 1.020 84 T CB 1.926 70.757 68.868 -0.061 0.000 1.165 84 T HN 1.058 nan 8.240 nan 0.000 0.482 85 D N -0.648 119.709 120.400 -0.072 0.000 2.622 85 D HA 0.369 5.008 4.640 -0.001 0.000 0.255 85 D C -0.305 175.969 176.300 -0.044 0.000 1.246 85 D CA -0.616 53.333 54.000 -0.085 0.000 0.795 85 D CB 1.380 42.107 40.800 -0.122 0.000 1.369 85 D HN 0.499 nan 8.370 nan 0.000 0.425 86 Y N 1.338 121.538 120.300 -0.166 0.000 2.263 86 Y HA 0.176 4.725 4.550 -0.000 0.000 0.292 86 Y C 0.939 176.789 175.900 -0.083 0.000 1.130 86 Y CA 1.168 59.197 58.100 -0.120 0.000 1.179 86 Y CB 0.146 38.521 38.460 -0.141 0.000 0.998 86 Y HN 0.239 nan 8.280 nan 0.000 0.532 87 S N 0.730 116.371 115.700 -0.098 0.000 2.400 87 S HA 0.056 4.526 4.470 -0.001 0.000 0.295 87 S C 0.794 175.339 174.600 -0.093 0.000 1.113 87 S CA -0.189 57.953 58.200 -0.098 0.000 1.064 87 S CB 0.340 63.514 63.200 -0.044 0.000 0.990 87 S HN 0.545 nan 8.310 nan 0.000 0.502 88 D N 3.674 124.008 120.400 -0.110 0.000 2.182 88 D HA -0.216 4.424 4.640 -0.001 0.000 0.201 88 D C 2.106 178.401 176.300 -0.008 0.000 0.986 88 D CA 1.644 55.607 54.000 -0.063 0.000 0.847 88 D CB 0.011 40.769 40.800 -0.070 0.000 0.942 88 D HN 0.749 nan 8.370 nan 0.000 0.467 89 Q N 0.443 120.255 119.800 0.019 0.000 2.170 89 Q HA -0.203 4.136 4.340 -0.001 0.000 0.203 89 Q C 1.376 177.428 176.000 0.088 0.000 0.976 89 Q CA 1.223 57.064 55.803 0.063 0.000 0.858 89 Q CB -0.467 28.326 28.738 0.091 0.000 0.907 89 Q HN 0.284 nan 8.270 nan 0.000 0.433 90 N N 1.079 119.820 118.700 0.070 0.000 2.142 90 N HA -0.017 4.722 4.740 -0.001 0.000 0.186 90 N C 2.083 177.627 175.510 0.058 0.000 1.023 90 N CA 1.062 54.158 53.050 0.076 0.000 0.852 90 N CB -0.303 38.166 38.487 -0.029 0.000 0.998 90 N HN 0.269 nan 8.380 nan 0.000 0.424 91 L N 0.961 122.195 121.223 0.019 0.000 2.093 91 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 91 L C 2.262 179.164 176.870 0.053 0.000 1.085 91 L CA 1.002 55.853 54.840 0.020 0.000 0.755 91 L CB -0.357 41.695 42.059 -0.011 0.000 0.904 91 L HN 0.170 nan 8.230 nan 0.000 0.435 92 Q N -0.331 119.503 119.800 0.057 0.000 2.124 92 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 92 Q C 2.078 178.145 176.000 0.111 0.000 0.977 92 Q CA 1.720 57.567 55.803 0.073 0.000 0.850 92 Q CB 0.009 28.784 28.738 0.062 0.000 0.901 92 Q HN 0.336 nan 8.270 nan 0.000 0.429 93 E N 0.773 121.052 120.200 0.133 0.000 2.072 93 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 93 E C 1.714 178.452 176.600 0.230 0.000 0.982 93 E CA 0.567 57.076 56.400 0.182 0.000 0.803 93 E CB -0.215 29.599 29.700 0.191 0.000 0.755 93 E HN 0.337 nan 8.360 nan 0.000 0.453 94 L N 0.604 121.939 121.223 0.188 0.000 2.012 94 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 94 L C 2.201 179.213 176.870 0.237 0.000 1.073 94 L CA 1.932 56.889 54.840 0.195 0.000 0.748 94 L CB -0.240 41.873 42.059 0.090 0.000 0.891 94 L HN 0.201 nan 8.230 nan 0.000 0.431 95 E N -0.460 119.837 120.200 0.162 0.000 2.160 95 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 95 E C 2.135 178.821 176.600 0.144 0.000 0.991 95 E CA 1.229 57.709 56.400 0.134 0.000 0.810 95 E CB 0.040 29.790 29.700 0.083 0.000 0.742 95 E HN 0.501 nan 8.360 nan 0.000 0.466 96 K N -0.151 120.352 120.400 0.172 0.000 2.032 96 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 96 K C 1.845 178.560 176.600 0.192 0.000 1.048 96 K CA 1.506 57.892 56.287 0.165 0.000 0.927 96 K CB -0.315 32.300 32.500 0.191 0.000 0.712 96 K HN 0.242 nan 8.250 nan 0.000 0.441 97 W N 1.920 123.313 121.300 0.156 0.000 2.355 97 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 97 W C 1.649 178.232 176.519 0.105 0.000 1.206 97 W CA 1.251 58.705 57.345 0.182 0.000 1.284 97 W CB -0.230 29.398 29.460 0.279 0.000 1.145 97 W HN -0.061 nan 8.180 nan 0.000 0.502 98 L N 0.417 121.791 121.223 0.251 0.000 2.046 98 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 98 L C 2.253 179.058 176.870 -0.108 0.000 1.077 98 L CA 1.673 56.560 54.840 0.077 0.000 0.747 98 L CB -0.829 41.319 42.059 0.149 0.000 0.896 98 L HN -0.063 nan 8.230 nan 0.000 0.432 99 K N -0.114 120.255 120.400 -0.053 0.000 2.418 99 K HA 0.151 4.471 4.320 -0.001 0.000 0.195 99 K C 0.879 177.409 176.600 -0.116 0.000 1.035 99 K CA 0.534 56.783 56.287 -0.063 0.000 1.003 99 K CB 0.143 32.637 32.500 -0.010 0.000 0.793 99 K HN 0.277 nan 8.250 nan 0.000 0.494 100 A N 0.710 123.412 122.820 -0.198 0.000 2.667 100 A HA -0.186 4.134 4.320 -0.001 0.000 0.298 100 A C 0.350 177.881 177.584 -0.088 0.000 1.483 100 A CA 0.536 52.445 52.037 -0.214 0.000 0.738 100 A CB -2.132 16.728 19.000 -0.234 0.000 1.067 100 A HN 0.394 nan 8.150 nan 0.000 0.451 101 A N -0.097 122.706 122.820 -0.029 0.000 2.287 101 A HA 0.732 5.051 4.320 -0.001 0.000 0.273 101 A C -0.327 177.272 177.584 0.024 0.000 1.091 101 A CA -0.934 51.108 52.037 0.008 0.000 0.817 101 A CB 0.056 19.077 19.000 0.035 0.000 1.069 101 A HN 0.319 nan 8.150 nan 0.000 0.492 102 P HA -0.099 nan 4.420 nan 0.000 0.216 102 P C 0.882 178.211 177.300 0.049 0.000 1.150 102 P CA 2.043 65.159 63.100 0.027 0.000 0.837 102 P CB 0.169 31.883 31.700 0.023 0.000 0.786 103 A N -1.182 121.679 122.820 0.069 0.000 2.476 103 A HA 0.523 4.843 4.320 -0.001 0.000 0.263 103 A C 0.889 178.564 177.584 0.152 0.000 1.342 103 A CA -0.171 51.923 52.037 0.095 0.000 0.926 103 A CB -1.154 17.899 19.000 0.088 0.000 1.019 103 A HN 0.199 nan 8.150 nan 0.000 0.515 104 A N -0.331 122.589 122.820 0.166 0.000 2.483 104 A HA 0.440 4.760 4.320 -0.001 0.000 0.238 104 A C -0.023 177.765 177.584 0.341 0.000 1.070 104 A CA -0.265 51.946 52.037 0.289 0.000 0.770 104 A CB -0.197 18.957 19.000 0.258 0.000 1.008 104 A HN 0.562 nan 8.150 nan 0.000 0.497 105 F N 1.069 121.185 119.950 0.275 0.000 2.506 105 F HA 0.214 4.741 4.527 -0.001 0.000 0.351 105 F C 0.589 176.436 175.800 0.078 0.000 1.136 105 F CA 0.004 58.046 58.000 0.070 0.000 1.298 105 F CB 0.598 39.516 39.000 -0.136 0.000 1.145 105 F HN 0.615 nan 8.300 nan 0.000 0.593 106 D N 4.905 124.813 120.400 -0.820 0.000 2.402 106 D HA 0.048 4.687 4.640 -0.001 0.000 0.235 106 D C -0.085 175.857 176.300 -0.597 0.000 1.226 106 D CA 0.162 53.846 54.000 -0.527 0.000 0.918 106 D CB -0.154 40.376 40.800 -0.451 0.000 1.043 106 D HN 0.511 nan 8.370 nan 0.000 0.506 107 W N 2.239 123.577 121.300 0.063 0.000 3.290 107 W HA 0.060 4.719 4.660 -0.001 0.000 0.287 107 W C 2.294 178.881 176.519 0.113 0.000 1.288 107 W CA -0.387 57.024 57.345 0.109 0.000 1.725 107 W CB 0.143 29.599 29.460 -0.007 0.000 1.103 107 W HN 0.286 nan 8.180 nan 0.000 0.670 108 S N 1.856 117.713 115.700 0.261 0.000 2.380 108 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 108 S C -0.318 174.382 174.600 0.166 0.000 1.050 108 S CA 2.067 60.383 58.200 0.192 0.000 1.100 108 S CB -1.683 61.579 63.200 0.103 0.000 0.984 108 S HN 0.160 nan 8.310 nan 0.000 0.434 109 P HA -0.034 nan 4.420 nan 0.000 0.216 109 P C 1.520 178.929 177.300 0.182 0.000 1.150 109 P CA 0.989 64.160 63.100 0.118 0.000 0.837 109 P CB -0.253 31.481 31.700 0.057 0.000 0.786 110 V N 0.113 120.172 119.914 0.241 0.000 2.307 110 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 110 V C 2.822 179.077 176.094 0.269 0.000 1.045 110 V CA 1.608 64.080 62.300 0.287 0.000 1.024 110 V CB -1.249 30.868 31.823 0.490 0.000 0.651 110 V HN -0.066 nan 8.190 nan 0.000 0.449 111 V N -0.038 120.031 119.914 0.259 0.000 2.287 111 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 111 V C 2.602 178.800 176.094 0.173 0.000 1.053 111 V CA 2.765 65.189 62.300 0.206 0.000 1.027 111 V CB -1.121 30.843 31.823 0.236 0.000 0.646 111 V HN 0.603 nan 8.190 nan 0.000 0.447 112 T N -1.277 113.379 114.554 0.169 0.000 2.720 112 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 112 T C 1.723 176.502 174.700 0.131 0.000 1.037 112 T CA 2.236 64.412 62.100 0.127 0.000 1.144 112 T CB -0.386 68.552 68.868 0.116 0.000 0.864 112 T HN 0.623 nan 8.240 nan 0.000 0.444 113 Y N 1.228 121.555 120.300 0.045 0.000 2.200 113 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 113 Y C 2.279 178.171 175.900 -0.014 0.000 1.137 113 Y CA 0.853 58.964 58.100 0.018 0.000 1.163 113 Y CB -0.229 38.257 38.460 0.043 0.000 0.988 113 Y HN -0.033 nan 8.280 nan 0.000 0.518 114 V N -1.106 118.942 119.914 0.223 0.000 2.270 114 V HA -0.347 3.772 4.120 -0.001 0.000 0.245 114 V C 2.550 178.633 176.094 -0.018 0.000 1.043 114 V CA 1.687 64.048 62.300 0.102 0.000 1.014 114 V CB -1.083 30.828 31.823 0.146 0.000 0.645 114 V HN 0.613 nan 8.190 nan 0.000 0.447 115 C N 0.400 119.713 119.300 0.023 0.000 2.375 115 C HA -0.255 4.205 4.460 -0.001 0.000 0.274 115 C C 2.558 177.503 174.990 -0.075 0.000 1.190 115 C CA 1.487 60.503 59.018 -0.004 0.000 1.775 115 C CB -1.180 26.576 27.740 0.027 0.000 2.067 115 C HN 0.619 nan 8.230 nan 0.000 0.463 116 D N 0.453 120.786 120.400 -0.112 0.000 2.104 116 D HA -0.100 4.539 4.640 -0.001 0.000 0.194 116 D C 2.052 178.181 176.300 -0.285 0.000 0.994 116 D CA 1.037 54.928 54.000 -0.180 0.000 0.830 116 D CB -0.528 40.136 40.800 -0.226 0.000 0.959 116 D HN 0.445 nan 8.370 nan 0.000 0.452 117 L N 0.424 121.394 121.223 -0.421 0.000 2.131 117 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 117 L C 1.878 178.273 176.870 -0.792 0.000 1.092 117 L CA 1.117 55.533 54.840 -0.706 0.000 0.759 117 L CB -0.248 41.300 42.059 -0.852 0.000 0.903 117 L HN 0.043 nan 8.230 nan 0.000 0.435 118 E N -0.370 119.600 120.200 -0.384 0.000 2.502 118 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 118 E C 0.941 177.523 176.600 -0.029 0.000 1.062 118 E CA 0.406 56.755 56.400 -0.085 0.000 0.867 118 E CB 0.203 29.941 29.700 0.064 0.000 0.888 118 E HN 0.504 nan 8.360 nan 0.000 0.510 119 G N 2.048 110.790 108.800 -0.097 0.000 2.248 119 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.252 119 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.252 119 G C -0.097 174.784 174.900 -0.033 0.000 1.085 119 G CA 0.026 45.094 45.100 -0.054 0.000 0.845 119 G HN 0.433 nan 8.290 nan 0.000 0.494 120 N N -1.363 117.312 118.700 -0.042 0.000 2.693 120 N HA -0.248 4.491 4.740 -0.001 0.000 0.250 120 N C 1.846 177.354 175.510 -0.005 0.000 1.033 120 N CA 1.017 54.054 53.050 -0.022 0.000 0.747 120 N CB -0.065 38.406 38.487 -0.026 0.000 0.964 120 N HN 0.540 nan 8.380 nan 0.000 0.540 121 R N -0.289 120.213 120.500 0.003 0.000 2.115 121 R HA 0.013 4.353 4.340 -0.001 0.000 0.230 121 R C 1.060 177.369 176.300 0.014 0.000 1.111 121 R CA 1.389 57.496 56.100 0.011 0.000 0.976 121 R CB -0.213 30.098 30.300 0.020 0.000 0.870 121 R HN 0.413 nan 8.270 nan 0.000 0.445 122 V N -2.802 117.123 119.914 0.018 0.000 3.074 122 V HA 0.576 4.696 4.120 -0.001 0.000 0.314 122 V C -0.068 176.041 176.094 0.026 0.000 1.117 122 V CA -1.250 61.064 62.300 0.023 0.000 1.014 122 V CB 2.923 34.765 31.823 0.031 0.000 1.057 122 V HN -0.204 nan 8.190 nan 0.000 0.438 123 K N 0.233 120.651 120.400 0.030 0.000 2.280 123 K HA 0.573 4.893 4.320 -0.001 0.000 0.234 123 K C 1.351 177.983 176.600 0.053 0.000 1.028 123 K CA 0.054 56.363 56.287 0.036 0.000 0.882 123 K CB 1.742 34.259 32.500 0.029 0.000 1.194 123 K HN 0.959 nan 8.250 nan 0.000 0.458 124 G N 2.045 110.884 108.800 0.065 0.000 2.719 124 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 124 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 124 G C -1.259 173.699 174.900 0.096 0.000 1.234 124 G CA 0.990 46.146 45.100 0.093 0.000 0.788 124 G HN 0.474 nan 8.290 nan 0.000 0.619 125 P HA -0.114 nan 4.420 nan 0.000 0.216 125 P C 1.660 178.987 177.300 0.045 0.000 1.157 125 P CA 1.810 64.938 63.100 0.047 0.000 0.880 125 P CB -0.072 31.644 31.700 0.026 0.000 0.791 126 E N -0.617 119.609 120.200 0.044 0.000 2.208 126 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 126 E C 1.941 178.573 176.600 0.054 0.000 0.988 126 E CA 0.895 57.318 56.400 0.038 0.000 0.828 126 E CB -0.112 29.606 29.700 0.030 0.000 0.763 126 E HN -0.093 nan 8.360 nan 0.000 0.478 127 K N 1.356 121.800 120.400 0.075 0.000 1.984 127 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 127 K C 1.806 178.487 176.600 0.135 0.000 1.046 127 K CA 1.976 58.319 56.287 0.094 0.000 0.934 127 K CB -0.179 32.383 32.500 0.103 0.000 0.717 127 K HN 0.143 nan 8.250 nan 0.000 0.438 128 E N -0.014 120.298 120.200 0.187 0.000 2.147 128 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 128 E C 1.882 178.571 176.600 0.149 0.000 1.005 128 E CA 1.523 58.096 56.400 0.288 0.000 0.810 128 E CB -0.084 29.767 29.700 0.250 0.000 0.736 128 E HN 0.329 nan 8.360 nan 0.000 0.460 129 E N 1.297 121.536 120.200 0.065 0.000 2.112 129 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 129 E C 1.821 178.442 176.600 0.035 0.000 0.979 129 E CA 1.010 57.422 56.400 0.019 0.000 0.814 129 E CB 0.007 29.710 29.700 0.005 0.000 0.762 129 E HN 0.054 nan 8.360 nan 0.000 0.460 130 K N -0.288 120.141 120.400 0.049 0.000 2.103 130 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 130 K C 1.991 178.620 176.600 0.049 0.000 1.048 130 K CA 1.253 57.564 56.287 0.041 0.000 0.930 130 K CB -0.185 32.338 32.500 0.038 0.000 0.716 130 K HN 0.176 nan 8.250 nan 0.000 0.444 131 L N 1.409 122.684 121.223 0.087 0.000 2.027 131 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 131 L C 2.090 179.026 176.870 0.110 0.000 1.074 131 L CA 1.581 56.479 54.840 0.097 0.000 0.745 131 L CB -0.473 41.682 42.059 0.161 0.000 0.898 131 L HN 0.057 nan 8.230 nan 0.000 0.433 132 R N -0.876 119.701 120.500 0.128 0.000 2.139 132 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 132 R C 2.224 178.541 176.300 0.029 0.000 1.145 132 R CA 1.884 58.022 56.100 0.063 0.000 0.976 132 R CB -0.237 30.045 30.300 -0.030 0.000 0.866 132 R HN 0.594 nan 8.270 nan 0.000 0.449 133 Q N -0.876 118.938 119.800 0.023 0.000 2.269 133 Q HA 0.030 4.370 4.340 -0.001 0.000 0.201 133 Q C 2.076 178.083 176.000 0.011 0.000 0.946 133 Q CA 0.945 56.755 55.803 0.011 0.000 0.877 133 Q CB 0.174 28.916 28.738 0.007 0.000 0.963 133 Q HN 0.341 nan 8.270 nan 0.000 0.472 134 A N 0.797 123.625 122.820 0.014 0.000 1.898 134 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 134 A C 1.289 178.871 177.584 -0.003 0.000 1.181 134 A CA 0.557 52.597 52.037 0.005 0.000 0.620 134 A CB -0.289 18.709 19.000 -0.003 0.000 0.819 134 A HN 0.152 nan 8.150 nan 0.000 0.442 135 V N 2.290 122.205 119.914 0.001 0.000 2.400 135 V HA 0.005 4.125 4.120 -0.001 0.000 0.263 135 V C 0.905 176.998 176.094 -0.003 0.000 1.026 135 V CA 0.166 62.462 62.300 -0.007 0.000 1.077 135 V CB 0.229 32.057 31.823 0.009 0.000 1.054 135 V HN 0.397 nan 8.190 nan 0.000 0.477 136 K N 3.142 123.536 120.400 -0.009 0.000 2.186 136 K HA 0.153 4.473 4.320 -0.001 0.000 0.202 136 K C 0.562 177.158 176.600 -0.007 0.000 1.052 136 K CA 0.762 57.046 56.287 -0.006 0.000 0.965 136 K CB 0.311 32.809 32.500 -0.004 0.000 0.746 136 K HN 0.689 nan 8.250 nan 0.000 0.457 137 Q N -0.294 119.498 119.800 -0.014 0.000 2.456 137 Q HA 0.457 4.796 4.340 -0.001 0.000 0.284 137 Q C -1.346 174.642 176.000 -0.020 0.000 1.061 137 Q CA -0.755 55.039 55.803 -0.014 0.000 0.799 137 Q CB 3.045 31.774 28.738 -0.015 0.000 1.445 137 Q HN -0.248 nan 8.270 nan 0.000 0.411 138 V N 2.577 122.481 119.914 -0.016 0.000 2.357 138 V HA 0.436 4.556 4.120 -0.001 0.000 0.281 138 V C -0.937 175.143 176.094 -0.024 0.000 1.015 138 V CA -0.369 61.919 62.300 -0.019 0.000 0.827 138 V CB 1.023 32.843 31.823 -0.005 0.000 1.018 138 V HN 0.523 nan 8.190 nan 0.000 0.432 139 L N 3.381 124.585 121.223 -0.033 0.000 2.362 139 L HA 0.602 4.942 4.340 -0.001 0.000 0.271 139 L C 0.078 176.923 176.870 -0.042 0.000 1.002 139 L CA -1.060 53.760 54.840 -0.033 0.000 0.818 139 L CB 2.128 44.170 42.059 -0.028 0.000 1.298 139 L HN 0.434 nan 8.230 nan 0.000 0.420 140 K N 2.025 122.397 120.400 -0.047 0.000 2.530 140 K HA 0.133 4.452 4.320 -0.001 0.000 0.280 140 K C -0.547 176.038 176.600 -0.025 0.000 1.004 140 K CA 0.155 56.407 56.287 -0.058 0.000 1.071 140 K CB 0.186 32.641 32.500 -0.075 0.000 0.876 140 K HN 0.715 nan 8.250 nan 0.000 0.487 141 C N 1.949 121.250 119.300 0.001 0.000 3.171 141 C HA 0.757 5.217 4.460 -0.001 0.000 0.308 141 C C -1.560 173.499 174.990 0.114 0.000 1.334 141 C CA -1.019 58.018 59.018 0.031 0.000 1.473 141 C CB 1.777 29.514 27.740 -0.006 0.000 1.866 141 C HN 0.865 nan 8.230 nan 0.000 0.465 142 D N 0.863 121.318 120.400 0.090 0.000 2.602 142 D HA 0.329 4.968 4.640 -0.001 0.000 0.245 142 D C 0.844 177.140 176.300 -0.006 0.000 1.325 142 D CA -0.217 53.829 54.000 0.077 0.000 0.952 142 D CB 1.994 42.867 40.800 0.121 0.000 1.317 142 D HN 1.086 nan 8.370 nan 0.000 0.577 143 V N 2.085 121.970 119.914 -0.049 0.000 2.867 143 V HA -0.091 4.028 4.120 -0.001 0.000 0.260 143 V C 1.618 177.677 176.094 -0.057 0.000 1.099 143 V CA 2.195 64.459 62.300 -0.061 0.000 1.122 143 V CB -1.366 30.401 31.823 -0.093 0.000 0.708 143 V HN 0.682 nan 8.190 nan 0.000 0.490 144 T N -3.354 111.163 114.554 -0.061 0.000 3.129 144 T HA 0.133 4.482 4.350 -0.001 0.000 0.251 144 T C 0.803 175.486 174.700 -0.028 0.000 1.117 144 T CA 0.039 62.109 62.100 -0.050 0.000 1.034 144 T CB -0.171 68.660 68.868 -0.062 0.000 0.968 144 T HN 0.526 nan 8.240 nan 0.000 0.526 145 Q N 1.714 121.505 119.800 -0.017 0.000 2.245 145 Q HA 0.417 4.756 4.340 -0.001 0.000 0.256 145 Q C 1.338 177.337 176.000 -0.002 0.000 0.942 145 Q CA -0.034 55.769 55.803 -0.001 0.000 0.896 145 Q CB 1.909 30.656 28.738 0.015 0.000 1.272 145 Q HN 0.453 nan 8.270 nan 0.000 0.442 146 S N 1.803 117.504 115.700 0.000 0.000 2.399 146 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 146 S C 0.424 175.025 174.600 0.001 0.000 1.022 146 S CA 0.977 59.176 58.200 -0.000 0.000 0.983 146 S CB 0.076 63.275 63.200 -0.001 0.000 0.803 146 S HN 0.586 nan 8.310 nan 0.000 0.480 147 Q N 1.694 121.496 119.800 0.004 0.000 2.509 147 Q HA 0.319 4.658 4.340 -0.001 0.000 0.236 147 Q C -2.195 173.810 176.000 0.007 0.000 1.073 147 Q CA -2.251 53.555 55.803 0.004 0.000 0.867 147 Q CB 1.467 30.208 28.738 0.005 0.000 1.181 147 Q HN 0.290 nan 8.270 nan 0.000 0.526 148 P HA -0.142 nan 4.420 nan 0.000 0.220 148 P C 0.553 177.859 177.300 0.009 0.000 1.148 148 P CA 1.124 64.226 63.100 0.005 0.000 0.803 148 P CB 0.314 32.010 31.700 -0.007 0.000 0.782 149 L N -2.763 118.462 121.223 0.003 0.000 2.628 149 L HA 0.303 4.642 4.340 -0.001 0.000 0.229 149 L C 1.599 178.471 176.870 0.003 0.000 1.137 149 L CA 0.194 55.034 54.840 0.000 0.000 0.909 149 L CB -1.031 41.024 42.059 -0.007 0.000 1.137 149 L HN 0.088 nan 8.230 nan 0.000 0.470 150 G N 1.420 110.226 108.800 0.009 0.000 2.591 150 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.298 150 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.298 150 G C 0.980 175.883 174.900 0.005 0.000 1.195 150 G CA 0.619 45.725 45.100 0.010 0.000 0.989 150 G HN 0.311 nan 8.290 nan 0.000 0.551 151 A N -0.551 122.271 122.820 0.003 0.000 1.929 151 A HA 0.433 4.752 4.320 -0.001 0.000 0.216 151 A C 1.660 179.243 177.584 -0.001 0.000 1.176 151 A CA 1.965 54.003 52.037 0.001 0.000 0.628 151 A CB -0.467 18.534 19.000 0.001 0.000 0.816 151 A HN 1.584 nan 8.150 nan 0.000 0.444 152 V N 3.274 123.186 119.914 -0.003 0.000 2.475 152 V HA 0.113 4.233 4.120 -0.001 0.000 0.292 152 V C -2.010 174.082 176.094 -0.004 0.000 1.003 152 V CA -0.640 61.657 62.300 -0.004 0.000 1.120 152 V CB 0.016 31.835 31.823 -0.008 0.000 0.937 152 V HN 0.431 nan 8.190 nan 0.000 0.476 153 P HA 0.489 nan 4.420 nan 0.000 0.293 153 P C -0.953 176.346 177.300 -0.002 0.000 1.313 153 P CA -0.314 62.785 63.100 -0.002 0.000 0.787 153 P CB 1.187 32.887 31.700 -0.001 0.000 0.910 154 L N 5.062 126.285 121.223 -0.001 0.000 2.354 154 L HA 0.498 4.838 4.340 -0.001 0.000 0.269 154 L C -1.972 174.901 176.870 0.004 0.000 1.005 154 L CA -2.467 52.373 54.840 0.000 0.000 0.819 154 L CB 1.702 43.760 42.059 -0.002 0.000 1.311 154 L HN 0.223 nan 8.230 nan 0.000 0.423 155 P HA 0.092 nan 4.420 nan 0.000 0.263 155 P C -2.490 174.820 177.300 0.016 0.000 1.175 155 P CA -0.680 62.428 63.100 0.012 0.000 0.761 155 P CB -0.432 31.278 31.700 0.016 0.000 0.794 156 P HA 0.084 nan 4.420 nan 0.000 0.262 156 P C -0.350 176.972 177.300 0.037 0.000 1.182 156 P CA 0.409 63.522 63.100 0.021 0.000 0.761 156 P CB 0.370 32.080 31.700 0.016 0.000 0.795 157 A N 2.895 125.740 122.820 0.042 0.000 2.286 157 A HA 0.203 4.522 4.320 -0.001 0.000 0.286 157 A C 1.010 178.658 177.584 0.108 0.000 1.097 157 A CA -0.290 51.785 52.037 0.063 0.000 0.821 157 A CB 0.280 19.299 19.000 0.032 0.000 1.076 157 A HN 0.518 nan 8.150 nan 0.000 0.490 158 D N -0.772 119.738 120.400 0.183 0.000 2.271 158 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 158 D C 0.086 176.623 176.300 0.394 0.000 0.967 158 D CA 1.012 55.190 54.000 0.297 0.000 0.867 158 D CB 0.395 41.453 40.800 0.430 0.000 0.960 158 D HN 0.441 nan 8.370 nan 0.000 0.509 159 C N 0.597 120.035 119.300 0.230 0.000 2.880 159 C HA 0.563 5.023 4.460 -0.001 0.000 0.320 159 C C -1.239 173.731 174.990 -0.033 0.000 1.176 159 C CA -0.493 58.602 59.018 0.127 0.000 1.390 159 C CB 1.243 28.966 27.740 -0.029 0.000 1.846 159 C HN -0.102 nan 8.230 nan 0.000 0.478 160 V N 5.749 125.677 119.914 0.024 0.000 2.444 160 V HA 0.588 4.708 4.120 -0.001 0.000 0.294 160 V C -0.421 175.659 176.094 -0.023 0.000 1.022 160 V CA -0.384 61.904 62.300 -0.020 0.000 0.850 160 V CB 1.368 33.201 31.823 0.016 0.000 0.992 160 V HN 0.812 nan 8.190 nan 0.000 0.426 161 L N 4.354 125.535 121.223 -0.069 0.000 2.334 161 L HA 0.924 5.263 4.340 -0.001 0.000 0.273 161 L C -0.269 176.550 176.870 -0.084 0.000 1.013 161 L CA 0.371 55.182 54.840 -0.049 0.000 0.816 161 L CB 2.244 44.276 42.059 -0.045 0.000 1.278 161 L HN 0.638 nan 8.230 nan 0.000 0.431 162 S N 1.701 117.352 115.700 -0.081 0.000 2.652 162 S HA 0.630 5.100 4.470 -0.001 0.000 0.273 162 S C -1.081 173.461 174.600 -0.097 0.000 1.172 162 S CA -0.191 57.950 58.200 -0.099 0.000 1.009 162 S CB 0.764 63.904 63.200 -0.100 0.000 1.094 162 S HN 0.934 nan 8.310 nan 0.000 0.471 163 T N 2.451 116.947 114.554 -0.096 0.000 2.786 163 T HA 0.619 4.969 4.350 -0.001 0.000 0.283 163 T C 0.629 175.315 174.700 -0.024 0.000 0.992 163 T CA -0.778 61.288 62.100 -0.057 0.000 0.954 163 T CB 0.673 69.530 68.868 -0.019 0.000 0.934 163 T HN 0.955 nan 8.240 nan 0.000 0.440 164 L N 0.628 121.830 121.223 -0.036 0.000 4.040 164 L HA -0.243 4.096 4.340 -0.001 0.000 0.410 164 L C 1.377 178.198 176.870 -0.083 0.000 1.187 164 L CA 0.333 55.148 54.840 -0.042 0.000 0.956 164 L CB -2.330 39.738 42.059 0.015 0.000 2.022 164 L HN 0.930 nan 8.230 nan 0.000 0.897 165 C N -0.753 118.507 119.300 -0.066 0.000 2.370 165 C HA 0.201 4.661 4.460 -0.001 0.000 0.348 165 C C 2.433 177.408 174.990 -0.025 0.000 1.477 165 C CA 0.739 59.704 59.018 -0.089 0.000 2.302 165 C CB -0.452 27.214 27.740 -0.122 0.000 2.220 165 C HN 0.513 nan 8.230 nan 0.000 0.625 166 L N 1.632 122.851 121.223 -0.007 0.000 2.043 166 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 166 L C 2.154 179.185 176.870 0.269 0.000 1.075 166 L CA 2.074 56.914 54.840 -0.001 0.000 0.752 166 L CB -0.764 41.146 42.059 -0.250 0.000 0.891 166 L HN 0.409 nan 8.230 nan 0.000 0.432 167 D N 0.134 120.760 120.400 0.376 0.000 2.144 167 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 167 D C 2.213 178.754 176.300 0.401 0.000 0.984 167 D CA 1.499 55.740 54.000 0.402 0.000 0.834 167 D CB -0.075 40.903 40.800 0.298 0.000 0.955 167 D HN 0.350 nan 8.370 nan 0.000 0.465 168 A N 0.550 123.557 122.820 0.311 0.000 1.968 168 A HA 0.129 4.449 4.320 -0.001 0.000 0.217 168 A C 2.178 180.030 177.584 0.447 0.000 1.169 168 A CA 1.644 53.925 52.037 0.407 0.000 0.638 168 A CB -0.286 18.902 19.000 0.313 0.000 0.812 168 A HN 0.226 nan 8.150 nan 0.000 0.446 169 A N -1.744 121.221 122.820 0.242 0.000 2.132 169 A HA 0.261 4.580 4.320 -0.001 0.000 0.213 169 A C 0.735 178.409 177.584 0.150 0.000 1.154 169 A CA 0.648 52.763 52.037 0.131 0.000 0.753 169 A CB -0.426 18.548 19.000 -0.045 0.000 0.826 169 A HN 0.487 nan 8.150 nan 0.000 0.469 170 C N 0.889 120.285 119.300 0.160 0.000 2.281 170 C HA 0.457 4.916 4.460 -0.001 0.000 0.323 170 C C -1.404 173.296 174.990 -0.484 0.000 1.270 170 C CA -1.078 57.921 59.018 -0.032 0.000 1.559 170 C CB 1.299 29.117 27.740 0.130 0.000 2.239 170 C HN 0.398 nan 8.230 nan 0.000 0.488 171 P HA 0.000 nan 4.420 nan 0.000 0.233 171 P C -0.198 176.714 177.300 -0.646 0.000 1.167 171 P CA 1.300 63.477 63.100 -1.537 0.000 0.770 171 P CB 0.153 31.363 31.700 -0.816 0.000 0.837 172 D N -3.146 117.060 120.400 -0.324 0.000 2.671 172 D HA 0.069 4.708 4.640 -0.001 0.000 0.273 172 D C 0.411 176.683 176.300 -0.046 0.000 1.264 172 D CA -0.830 53.085 54.000 -0.142 0.000 0.788 172 D CB 0.069 40.806 40.800 -0.105 0.000 1.324 172 D HN -0.297 nan 8.370 nan 0.000 0.424 173 L N 0.272 121.477 121.223 -0.030 0.000 2.056 173 L HA 0.194 4.534 4.340 -0.001 0.000 0.207 173 L C -1.073 175.837 176.870 0.066 0.000 1.078 173 L CA 1.650 56.494 54.840 0.006 0.000 0.749 173 L CB -1.381 40.654 42.059 -0.041 0.000 0.901 173 L HN 0.431 nan 8.230 nan 0.000 0.433 174 P HA -0.154 nan 4.420 nan 0.000 0.216 174 P C 1.502 178.828 177.300 0.043 0.000 1.154 174 P CA 2.036 65.154 63.100 0.031 0.000 0.865 174 P CB -0.165 31.538 31.700 0.005 0.000 0.789 175 T N -2.186 112.385 114.554 0.029 0.000 2.857 175 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 175 T C 1.596 176.325 174.700 0.048 0.000 1.048 175 T CA 0.871 62.979 62.100 0.014 0.000 1.139 175 T CB -1.089 67.759 68.868 -0.034 0.000 0.874 175 T HN 0.058 nan 8.240 nan 0.000 0.455 176 Y N 1.038 121.319 120.300 -0.033 0.000 2.114 176 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 176 Y C 2.848 178.756 175.900 0.015 0.000 1.165 176 Y CA 1.350 59.448 58.100 -0.004 0.000 1.148 176 Y CB -0.735 37.726 38.460 0.002 0.000 0.972 176 Y HN 0.315 nan 8.280 nan 0.000 0.504 177 C N 0.836 120.244 119.300 0.181 0.000 2.446 177 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 177 C C 2.816 177.839 174.990 0.055 0.000 1.275 177 C CA 1.284 60.376 59.018 0.122 0.000 1.727 177 C CB -1.205 26.603 27.740 0.113 0.000 2.010 177 C HN 0.564 nan 8.230 nan 0.000 0.486 178 R N 0.719 121.238 120.500 0.032 0.000 2.073 178 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 178 R C 2.553 178.849 176.300 -0.006 0.000 1.134 178 R CA 1.603 57.711 56.100 0.012 0.000 0.952 178 R CB -0.764 29.538 30.300 0.003 0.000 0.850 178 R HN 0.606 nan 8.270 nan 0.000 0.433 179 A N 1.534 124.328 122.820 -0.043 0.000 1.927 179 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 179 A C 2.231 179.777 177.584 -0.063 0.000 1.185 179 A CA 1.499 53.489 52.037 -0.079 0.000 0.639 179 A CB -0.692 18.217 19.000 -0.151 0.000 0.820 179 A HN 0.202 nan 8.150 nan 0.000 0.451 180 L N -1.536 119.650 121.223 -0.061 0.000 2.027 180 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 180 L C 2.890 179.888 176.870 0.213 0.000 1.074 180 L CA 1.503 56.364 54.840 0.036 0.000 0.745 180 L CB -0.533 41.550 42.059 0.041 0.000 0.898 180 L HN 0.347 nan 8.230 nan 0.000 0.433 181 R N 0.141 120.726 120.500 0.143 0.000 2.096 181 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 181 R C 2.151 178.482 176.300 0.052 0.000 1.139 181 R CA 1.730 57.877 56.100 0.079 0.000 0.952 181 R CB -0.496 29.821 30.300 0.028 0.000 0.854 181 R HN 0.474 nan 8.270 nan 0.000 0.436 182 N N 0.914 119.634 118.700 0.033 0.000 2.120 182 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 182 N C 1.944 177.470 175.510 0.027 0.000 1.024 182 N CA 1.104 54.163 53.050 0.016 0.000 0.852 182 N CB -0.410 38.075 38.487 -0.003 0.000 1.003 182 N HN 0.225 nan 8.380 nan 0.000 0.424 183 L N 0.179 121.427 121.223 0.041 0.000 2.127 183 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 183 L C 2.269 179.201 176.870 0.103 0.000 1.089 183 L CA 1.362 56.233 54.840 0.052 0.000 0.757 183 L CB -0.896 41.180 42.059 0.028 0.000 0.899 183 L HN 0.238 nan 8.230 nan 0.000 0.434 184 G N -0.529 108.365 108.800 0.156 0.000 2.572 184 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 184 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 184 G C 1.717 176.633 174.900 0.027 0.000 1.133 184 G CA 0.726 45.901 45.100 0.125 0.000 0.791 184 G HN 0.504 nan 8.290 nan 0.000 0.538 185 S N 0.376 116.086 115.700 0.017 0.000 2.474 185 S HA 0.068 4.538 4.470 -0.001 0.000 0.235 185 S C 2.046 176.651 174.600 0.008 0.000 0.997 185 S CA 0.445 58.646 58.200 0.001 0.000 0.949 185 S CB -0.226 62.973 63.200 -0.001 0.000 0.766 185 S HN 0.287 nan 8.310 nan 0.000 0.517 186 L N 0.222 121.457 121.223 0.020 0.000 2.558 186 L HA 0.395 4.735 4.340 -0.001 0.000 0.225 186 L C 0.727 177.613 176.870 0.027 0.000 1.128 186 L CA 0.154 55.004 54.840 0.018 0.000 0.868 186 L CB -0.188 41.879 42.059 0.012 0.000 1.006 186 L HN 0.287 nan 8.230 nan 0.000 0.454 187 L N 0.307 121.552 121.223 0.038 0.000 2.331 187 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 187 L C 0.147 177.032 176.870 0.025 0.000 1.022 187 L CA -0.564 54.307 54.840 0.051 0.000 0.812 187 L CB 1.874 43.987 42.059 0.090 0.000 1.257 187 L HN 0.016 nan 8.230 nan 0.000 0.435 188 K N 2.811 123.226 120.400 0.026 0.000 2.258 188 K HA 0.245 4.564 4.320 -0.001 0.000 0.264 188 K C -2.328 174.260 176.600 -0.018 0.000 1.007 188 K CA -1.530 54.760 56.287 0.005 0.000 0.941 188 K CB 0.220 32.729 32.500 0.015 0.000 0.966 188 K HN 0.268 nan 8.250 nan 0.000 0.480 189 P HA -0.042 nan 4.420 nan 0.000 0.264 189 P C 0.541 177.800 177.300 -0.068 0.000 1.193 189 P CA 0.674 63.742 63.100 -0.053 0.000 0.763 189 P CB 0.526 32.197 31.700 -0.047 0.000 0.810 190 G N 1.999 110.746 108.800 -0.089 0.000 2.205 190 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.261 190 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.261 190 G C 0.679 175.422 174.900 -0.262 0.000 0.980 190 G CA -0.073 44.938 45.100 -0.148 0.000 0.632 190 G HN 0.898 nan 8.290 nan 0.000 0.533 191 G N -0.235 108.474 108.800 -0.151 0.000 2.559 191 G HA2 0.426 4.385 3.960 -0.001 0.000 0.235 191 G HA3 0.426 4.385 3.960 -0.001 0.000 0.235 191 G C -0.089 174.749 174.900 -0.105 0.000 1.266 191 G CA -0.075 44.961 45.100 -0.107 0.000 0.847 191 G HN 0.371 nan 8.290 nan 0.000 0.583 192 F N -0.207 119.836 119.950 0.156 0.000 2.394 192 F HA 0.464 4.991 4.527 -0.001 0.000 0.340 192 F C 0.347 176.217 175.800 0.115 0.000 1.105 192 F CA -0.666 57.425 58.000 0.151 0.000 1.124 192 F CB 1.832 40.936 39.000 0.174 0.000 1.145 192 F HN 0.260 nan 8.300 nan 0.000 0.505 193 L N 3.892 125.279 121.223 0.272 0.000 2.333 193 L HA 0.761 5.100 4.340 -0.001 0.000 0.280 193 L C -1.254 175.664 176.870 0.080 0.000 1.004 193 L CA -0.489 54.402 54.840 0.085 0.000 0.820 193 L CB 1.563 43.509 42.059 -0.188 0.000 1.247 193 L HN 0.376 nan 8.230 nan 0.000 0.416 194 V N 6.515 126.457 119.914 0.046 0.000 2.483 194 V HA 0.552 4.671 4.120 -0.001 0.000 0.297 194 V C -0.265 175.815 176.094 -0.023 0.000 1.027 194 V CA -0.399 61.915 62.300 0.024 0.000 0.855 194 V CB 1.463 33.294 31.823 0.013 0.000 0.995 194 V HN 0.598 nan 8.190 nan 0.000 0.424 195 I N 5.199 125.745 120.570 -0.040 0.000 2.582 195 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 195 I C -0.537 175.431 176.117 -0.249 0.000 1.066 195 I CA -0.513 60.734 61.300 -0.087 0.000 1.053 195 I CB 2.346 40.383 38.000 0.062 0.000 1.241 195 I HN 0.440 nan 8.210 nan 0.000 0.421 196 M N 4.937 124.322 119.600 -0.359 0.000 2.326 196 M HA 0.497 4.976 4.480 -0.001 0.000 0.292 196 M C -1.609 174.360 176.300 -0.553 0.000 1.081 196 M CA -0.404 54.583 55.300 -0.522 0.000 0.919 196 M CB 2.419 34.894 32.600 -0.210 0.000 1.634 196 M HN 0.497 nan 8.290 nan 0.000 0.451 197 D N 0.730 120.612 120.400 -0.864 0.000 2.713 197 D HA 0.637 5.276 4.640 -0.001 0.000 0.306 197 D C -1.488 174.687 176.300 -0.208 0.000 1.299 197 D CA -0.293 53.456 54.000 -0.419 0.000 0.823 197 D CB 1.932 42.605 40.800 -0.212 0.000 1.353 197 D HN 0.673 nan 8.370 nan 0.000 0.447 198 A N 0.451 123.300 122.820 0.047 0.000 2.304 198 A HA 0.657 4.976 4.320 -0.001 0.000 0.271 198 A C -0.356 177.369 177.584 0.235 0.000 1.091 198 A CA -0.150 51.968 52.037 0.135 0.000 0.812 198 A CB 0.275 19.368 19.000 0.156 0.000 1.056 198 A HN 0.401 nan 8.150 nan 0.000 0.489 199 L N 0.966 122.303 121.223 0.190 0.000 2.317 199 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 199 L C 0.308 177.235 176.870 0.095 0.000 1.024 199 L CA -0.782 54.153 54.840 0.159 0.000 0.810 199 L CB 1.409 43.558 42.059 0.149 0.000 1.240 199 L HN 0.940 nan 8.230 nan 0.000 0.427 200 K N 0.215 120.658 120.400 0.072 0.000 3.071 200 K HA -0.178 4.141 4.320 -0.001 0.000 0.265 200 K C -0.081 176.552 176.600 0.054 0.000 1.060 200 K CA 0.465 56.783 56.287 0.052 0.000 0.767 200 K CB -1.128 31.394 32.500 0.037 0.000 1.241 200 K HN 0.538 nan 8.250 nan 0.000 0.486 201 S N 0.184 115.926 115.700 0.070 0.000 2.475 201 S HA 0.443 4.912 4.470 -0.001 0.000 0.298 201 S C 0.895 175.549 174.600 0.090 0.000 1.119 201 S CA -0.074 58.152 58.200 0.043 0.000 1.085 201 S CB 1.430 64.669 63.200 0.064 0.000 1.028 201 S HN 0.324 nan 8.310 nan 0.000 0.489 202 S N 3.044 118.788 115.700 0.073 0.000 2.540 202 S HA 0.319 4.789 4.470 -0.001 0.000 0.222 202 S C -0.179 174.575 174.600 0.255 0.000 1.008 202 S CA -0.409 57.904 58.200 0.189 0.000 0.939 202 S CB -0.220 63.110 63.200 0.217 0.000 0.865 202 S HN 0.895 nan 8.310 nan 0.000 0.499 203 Y N -0.468 119.917 120.300 0.142 0.000 2.609 203 Y HA 0.757 5.306 4.550 -0.001 0.000 0.336 203 Y C -1.237 174.820 175.900 0.261 0.000 1.129 203 Y CA -2.355 55.827 58.100 0.136 0.000 1.040 203 Y CB 0.440 38.916 38.460 0.027 0.000 1.310 203 Y HN 0.199 nan 8.280 nan 0.000 0.460 204 Y N 0.801 121.249 120.300 0.246 0.000 2.545 204 Y HA 0.844 5.393 4.550 -0.001 0.000 0.348 204 Y C -1.279 174.852 175.900 0.386 0.000 1.002 204 Y CA -1.826 56.400 58.100 0.209 0.000 1.039 204 Y CB 1.741 40.209 38.460 0.014 0.000 1.271 204 Y HN 0.558 nan 8.280 nan 0.000 0.467 205 M N 4.221 124.053 119.600 0.387 0.000 2.300 205 M HA 0.463 4.942 4.480 -0.001 0.000 0.348 205 M C -1.080 175.412 176.300 0.320 0.000 1.151 205 M CA -0.835 54.617 55.300 0.252 0.000 1.046 205 M CB 1.402 34.115 32.600 0.189 0.000 1.647 205 M HN 0.748 nan 8.290 nan 0.000 0.451 206 I N 2.067 122.787 120.570 0.250 0.000 2.390 206 I HA 0.468 4.638 4.170 -0.001 0.000 0.283 206 I C 1.070 177.247 176.117 0.100 0.000 1.016 206 I CA -0.320 61.108 61.300 0.213 0.000 1.151 206 I CB 1.066 39.171 38.000 0.176 0.000 1.293 206 I HN 0.958 nan 8.210 nan 0.000 0.458 207 G N 5.616 114.442 108.800 0.043 0.000 2.634 207 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.318 207 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.318 207 G C 0.802 175.702 174.900 -0.001 0.000 1.207 207 G CA 0.314 45.418 45.100 0.007 0.000 0.987 207 G HN 0.573 nan 8.290 nan 0.000 0.547 208 E N 0.929 121.119 120.200 -0.016 0.000 2.472 208 E HA 0.158 4.508 4.350 -0.001 0.000 0.196 208 E C 1.323 177.870 176.600 -0.088 0.000 1.033 208 E CA 0.196 56.567 56.400 -0.048 0.000 0.886 208 E CB 0.253 29.924 29.700 -0.048 0.000 0.944 208 E HN 0.431 nan 8.360 nan 0.000 0.492 209 Q N 1.469 121.223 119.800 -0.076 0.000 2.286 209 Q HA 0.072 4.412 4.340 -0.001 0.000 0.267 209 Q C -0.440 175.391 176.000 -0.282 0.000 1.028 209 Q CA 0.367 56.045 55.803 -0.208 0.000 0.901 209 Q CB 0.607 29.286 28.738 -0.099 0.000 1.183 209 Q HN -0.179 nan 8.270 nan 0.000 0.392 210 K N 3.690 123.822 120.400 -0.445 0.000 2.281 210 K HA 0.323 4.643 4.320 -0.001 0.000 0.272 210 K C -1.294 174.945 176.600 -0.602 0.000 1.048 210 K CA -0.274 55.790 56.287 -0.371 0.000 0.898 210 K CB 0.379 32.685 32.500 -0.324 0.000 1.128 210 K HN 0.388 nan 8.250 nan 0.000 0.460 211 F N 1.551 121.263 119.950 -0.397 0.000 2.425 211 F HA 0.313 4.840 4.527 -0.000 0.000 0.331 211 F C 0.711 176.323 175.800 -0.313 0.000 1.085 211 F CA -0.373 57.326 58.000 -0.501 0.000 1.028 211 F CB 1.934 40.408 39.000 -0.876 0.000 1.177 211 F HN 0.387 nan 8.300 nan 0.000 0.487 212 S N 1.032 116.616 115.700 -0.194 0.000 2.617 212 S HA 0.504 4.974 4.470 -0.001 0.000 0.269 212 S C -0.320 174.241 174.600 -0.066 0.000 1.292 212 S CA -0.528 57.456 58.200 -0.360 0.000 1.010 212 S CB 1.387 63.797 63.200 -1.318 0.000 0.944 212 S HN 0.590 nan 8.310 nan 0.000 0.536 213 S N 0.783 116.557 115.700 0.123 0.000 2.564 213 S HA 0.561 5.031 4.470 -0.001 0.000 0.274 213 S C -1.415 173.485 174.600 0.501 0.000 1.124 213 S CA -0.758 57.667 58.200 0.375 0.000 0.869 213 S CB 0.922 64.312 63.200 0.317 0.000 1.105 213 S HN 0.509 nan 8.310 nan 0.000 0.472 214 L N 5.138 126.656 121.223 0.491 0.000 2.313 214 L HA 0.545 4.885 4.340 -0.001 0.000 0.282 214 L C -2.028 174.945 176.870 0.172 0.000 1.092 214 L CA -1.563 53.464 54.840 0.311 0.000 0.831 214 L CB 0.902 43.062 42.059 0.169 0.000 1.159 214 L HN 0.457 nan 8.230 nan 0.000 0.442 215 P HA 0.075 nan 4.420 nan 0.000 0.218 215 P C -0.411 176.902 177.300 0.022 0.000 1.793 215 P CA -0.199 62.950 63.100 0.082 0.000 0.941 215 P CB -0.238 31.515 31.700 0.088 0.000 1.919 216 L N 0.547 121.756 121.223 -0.025 0.000 2.499 216 L HA 0.144 4.484 4.340 -0.001 0.000 0.273 216 L C 1.463 178.296 176.870 -0.060 0.000 1.195 216 L CA 0.400 55.180 54.840 -0.101 0.000 0.882 216 L CB 0.145 42.069 42.059 -0.225 0.000 1.133 216 L HN 0.192 nan 8.230 nan 0.000 0.483 217 G N 2.338 111.092 108.800 -0.078 0.000 2.562 217 G HA2 0.156 4.116 3.960 -0.001 0.000 0.275 217 G HA3 0.156 4.116 3.960 -0.001 0.000 0.275 217 G C 0.866 175.691 174.900 -0.126 0.000 1.196 217 G CA -0.476 44.581 45.100 -0.071 0.000 0.908 217 G HN 0.794 nan 8.290 nan 0.000 0.524 218 R N -0.132 120.300 120.500 -0.113 0.000 2.134 218 R HA -0.199 4.140 4.340 -0.001 0.000 0.248 218 R C 2.180 178.303 176.300 -0.295 0.000 1.143 218 R CA 2.407 58.394 56.100 -0.189 0.000 0.957 218 R CB -0.214 29.980 30.300 -0.178 0.000 0.867 218 R HN 0.684 nan 8.270 nan 0.000 0.441 219 E N -0.323 119.744 120.200 -0.223 0.000 2.152 219 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 219 E C 1.777 178.270 176.600 -0.178 0.000 0.983 219 E CA 1.198 57.471 56.400 -0.211 0.000 0.818 219 E CB -0.140 29.471 29.700 -0.148 0.000 0.758 219 E HN 0.471 nan 8.360 nan 0.000 0.467 220 A N 0.610 123.330 122.820 -0.167 0.000 1.968 220 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 220 A C 2.375 179.852 177.584 -0.178 0.000 1.169 220 A CA 0.835 52.779 52.037 -0.154 0.000 0.638 220 A CB -0.500 18.406 19.000 -0.157 0.000 0.812 220 A HN 0.138 nan 8.150 nan 0.000 0.446 221 V N 0.048 119.818 119.914 -0.241 0.000 2.261 221 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 221 V C 2.503 178.567 176.094 -0.051 0.000 1.047 221 V CA 2.409 64.581 62.300 -0.212 0.000 1.015 221 V CB -0.762 30.770 31.823 -0.484 0.000 0.642 221 V HN 0.762 nan 8.190 nan 0.000 0.446 222 E N 0.135 120.263 120.200 -0.120 0.000 2.038 222 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 222 E C 2.278 178.859 176.600 -0.032 0.000 1.000 222 E CA 1.499 57.842 56.400 -0.095 0.000 0.803 222 E CB -0.323 29.201 29.700 -0.293 0.000 0.750 222 E HN 0.533 nan 8.360 nan 0.000 0.448 223 A N 1.226 124.013 122.820 -0.056 0.000 1.892 223 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 223 A C 2.429 180.034 177.584 0.035 0.000 1.188 223 A CA 2.338 54.364 52.037 -0.017 0.000 0.631 223 A CB -1.051 17.927 19.000 -0.036 0.000 0.822 223 A HN 0.448 nan 8.150 nan 0.000 0.447 224 A N -0.909 121.945 122.820 0.056 0.000 1.933 224 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 224 A C 2.253 179.933 177.584 0.161 0.000 1.175 224 A CA 1.902 54.020 52.037 0.136 0.000 0.628 224 A CB -0.827 18.331 19.000 0.264 0.000 0.814 224 A HN 0.418 nan 8.150 nan 0.000 0.444 225 V N -0.088 119.915 119.914 0.148 0.000 2.323 225 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 225 V C 2.431 178.663 176.094 0.231 0.000 1.041 225 V CA 2.160 64.558 62.300 0.164 0.000 1.025 225 V CB -0.628 31.259 31.823 0.106 0.000 0.656 225 V HN 0.515 nan 8.190 nan 0.000 0.451 226 K N 0.045 120.533 120.400 0.148 0.000 2.032 226 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 226 K C 2.219 178.880 176.600 0.102 0.000 1.048 226 K CA 1.922 58.282 56.287 0.121 0.000 0.927 226 K CB -0.228 32.310 32.500 0.064 0.000 0.712 226 K HN 0.377 nan 8.250 nan 0.000 0.441 227 E N 1.111 121.362 120.200 0.085 0.000 2.153 227 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 227 E C 1.498 178.137 176.600 0.066 0.000 0.988 227 E CA 1.420 57.856 56.400 0.061 0.000 0.811 227 E CB -0.132 29.597 29.700 0.049 0.000 0.746 227 E HN 0.299 nan 8.360 nan 0.000 0.466 228 A N -0.553 122.342 122.820 0.125 0.000 2.209 228 A HA 0.305 4.625 4.320 -0.001 0.000 0.212 228 A C 1.527 179.092 177.584 -0.031 0.000 1.158 228 A CA 0.933 53.043 52.037 0.121 0.000 0.742 228 A CB -0.576 18.593 19.000 0.282 0.000 0.790 228 A HN 0.559 nan 8.150 nan 0.000 0.472 229 G N -2.334 106.435 108.800 -0.051 0.000 2.237 229 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.153 229 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.153 229 G C -0.403 174.270 174.900 -0.379 0.000 1.039 229 G CA -0.123 44.842 45.100 -0.225 0.000 0.719 229 G HN 0.415 nan 8.290 nan 0.000 0.491 230 Y N -0.931 119.384 120.300 0.024 0.000 2.576 230 Y HA 0.795 5.344 4.550 -0.001 0.000 0.346 230 Y C 0.441 176.365 175.900 0.039 0.000 1.018 230 Y CA -0.552 57.568 58.100 0.033 0.000 1.050 230 Y CB 2.273 40.765 38.460 0.052 0.000 1.280 230 Y HN 0.168 nan 8.280 nan 0.000 0.474 231 T N 2.455 117.143 114.554 0.223 0.000 2.807 231 T HA 0.584 4.934 4.350 -0.001 0.000 0.279 231 T C -0.809 173.996 174.700 0.176 0.000 0.993 231 T CA -0.545 61.648 62.100 0.155 0.000 0.970 231 T CB 0.153 69.079 68.868 0.096 0.000 0.950 231 T HN 0.476 nan 8.240 nan 0.000 0.441 232 I N 5.366 126.034 120.570 0.162 0.000 2.396 232 I HA 0.205 4.374 4.170 -0.001 0.000 0.289 232 I C 1.536 177.768 176.117 0.192 0.000 1.056 232 I CA -0.162 61.250 61.300 0.185 0.000 1.365 232 I CB 0.955 39.078 38.000 0.205 0.000 1.407 232 I HN 0.790 nan 8.210 nan 0.000 0.509 233 E N 6.346 126.690 120.200 0.239 0.000 2.086 233 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 233 E C -0.113 176.694 176.600 0.345 0.000 0.975 233 E CA 0.940 57.497 56.400 0.262 0.000 0.813 233 E CB 0.348 30.219 29.700 0.285 0.000 0.768 233 E HN 0.680 nan 8.360 nan 0.000 0.457 234 W N -0.245 121.124 121.300 0.115 0.000 3.107 234 W HA 0.592 5.252 4.660 -0.000 0.000 0.331 234 W C -2.248 174.371 176.519 0.166 0.000 1.204 234 W CA -1.421 55.993 57.345 0.115 0.000 1.184 234 W CB 0.472 29.964 29.460 0.054 0.000 1.421 234 W HN -0.167 nan 8.180 nan 0.000 0.544 235 F N 3.450 123.102 119.950 -0.496 0.000 2.607 235 F HA 0.334 4.861 4.527 -0.001 0.000 0.322 235 F C -0.782 174.640 175.800 -0.630 0.000 1.176 235 F CA -0.435 57.182 58.000 -0.638 0.000 0.977 235 F CB 1.555 40.392 39.000 -0.271 0.000 1.242 235 F HN 0.522 nan 8.300 nan 0.000 0.465 236 E N 4.608 124.347 120.200 -0.767 0.000 2.312 236 E HA 0.794 5.143 4.350 -0.001 0.000 0.267 236 E C -2.145 174.435 176.600 -0.033 0.000 0.894 236 E CA -0.901 55.326 56.400 -0.289 0.000 0.773 236 E CB 2.692 32.189 29.700 -0.338 0.000 1.241 236 E HN 0.372 nan 8.360 nan 0.000 0.432 237 V N 2.981 122.954 119.914 0.098 0.000 2.789 237 V HA 0.523 4.643 4.120 -0.001 0.000 0.311 237 V C -0.528 175.601 176.094 0.059 0.000 1.073 237 V CA -0.671 61.704 62.300 0.125 0.000 0.921 237 V CB 1.721 33.640 31.823 0.160 0.000 1.009 237 V HN 0.741 nan 8.190 nan 0.000 0.426 238 I N 1.304 121.877 120.570 0.005 0.000 2.689 238 I HA 0.588 4.758 4.170 -0.001 0.000 0.299 238 I C 0.938 177.012 176.117 -0.072 0.000 1.059 238 I CA -0.290 60.964 61.300 -0.076 0.000 1.055 238 I CB 2.427 40.259 38.000 -0.279 0.000 1.243 238 I HN 0.549 nan 8.210 nan 0.000 0.425 239 S N 1.719 117.381 115.700 -0.063 0.000 2.428 239 S HA -0.112 4.358 4.470 -0.001 0.000 0.230 239 S C 1.052 175.604 174.600 -0.080 0.000 1.014 239 S CA 0.419 58.589 58.200 -0.051 0.000 0.957 239 S CB -0.438 62.743 63.200 -0.031 0.000 0.784 239 S HN 0.811 nan 8.310 nan 0.000 0.499 240 Q N 2.388 122.110 119.800 -0.130 0.000 2.262 240 Q HA 0.257 4.596 4.340 -0.001 0.000 0.298 240 Q C -0.551 175.343 176.000 -0.177 0.000 1.083 240 Q CA 0.327 56.038 55.803 -0.154 0.000 0.962 240 Q CB 0.174 28.791 28.738 -0.202 0.000 1.104 240 Q HN 0.371 nan 8.270 nan 0.000 0.376 241 S N 2.748 118.365 115.700 -0.138 0.000 2.726 241 S HA 0.517 4.987 4.470 -0.001 0.000 0.308 241 S C -1.114 173.388 174.600 -0.163 0.000 1.115 241 S CA -0.603 57.518 58.200 -0.132 0.000 0.965 241 S CB 0.424 63.608 63.200 -0.026 0.000 1.145 241 S HN 0.561 nan 8.310 nan 0.000 0.532 242 Y N 1.371 121.668 120.300 -0.005 0.000 2.314 242 Y HA 0.191 4.741 4.550 -0.001 0.000 0.334 242 Y C 1.403 177.305 175.900 0.004 0.000 1.266 242 Y CA -0.019 58.087 58.100 0.011 0.000 1.391 242 Y CB 0.221 38.716 38.460 0.060 0.000 1.306 242 Y HN 0.486 nan 8.280 nan 0.000 0.558 243 S N 1.091 116.897 115.700 0.177 0.000 2.599 243 S HA -0.125 4.344 4.470 -0.001 0.000 0.303 243 S C 1.188 175.857 174.600 0.114 0.000 1.267 243 S CA 0.245 58.505 58.200 0.100 0.000 1.055 243 S CB 0.241 63.475 63.200 0.057 0.000 0.790 243 S HN 0.777 nan 8.310 nan 0.000 0.500 244 S N 2.507 118.259 115.700 0.086 0.000 2.423 244 S HA -0.183 4.287 4.470 -0.001 0.000 0.238 244 S C 2.253 176.930 174.600 0.128 0.000 1.028 244 S CA 1.676 59.934 58.200 0.096 0.000 1.000 244 S CB -0.620 62.623 63.200 0.072 0.000 0.797 244 S HN 1.001 nan 8.310 nan 0.000 0.487 245 T N -0.517 114.097 114.554 0.100 0.000 3.067 245 T HA 0.174 4.524 4.350 -0.001 0.000 0.261 245 T C 1.603 176.382 174.700 0.131 0.000 1.110 245 T CA 0.459 62.619 62.100 0.100 0.000 1.113 245 T CB -0.189 68.704 68.868 0.042 0.000 0.917 245 T HN 0.272 nan 8.240 nan 0.000 0.499 246 M N 1.097 120.771 119.600 0.122 0.000 2.557 246 M HA 0.539 5.019 4.480 -0.001 0.000 0.262 246 M C 1.058 177.464 176.300 0.177 0.000 1.168 246 M CA 0.414 55.787 55.300 0.122 0.000 1.194 246 M CB -0.396 32.215 32.600 0.019 0.000 1.311 246 M HN 0.407 nan 8.290 nan 0.000 0.489 247 A N 1.781 124.648 122.820 0.079 0.000 2.604 247 A HA 0.506 4.826 4.320 -0.001 0.000 0.295 247 A C -0.567 176.899 177.584 -0.197 0.000 1.067 247 A CA -0.746 51.184 52.037 -0.177 0.000 0.683 247 A CB 0.710 19.629 19.000 -0.136 0.000 1.281 247 A HN 0.433 nan 8.150 nan 0.000 0.407 248 N N 1.525 119.915 118.700 -0.517 0.000 2.378 248 N HA 0.018 4.757 4.740 -0.001 0.000 0.243 248 N C -0.465 174.998 175.510 -0.079 0.000 1.137 248 N CA -0.344 52.571 53.050 -0.226 0.000 0.862 248 N CB -0.295 38.068 38.487 -0.207 0.000 1.116 248 N HN 0.661 nan 8.380 nan 0.000 0.499 249 N N 0.202 118.904 118.700 0.002 0.000 2.467 249 N HA 0.027 4.767 4.740 -0.001 0.000 0.262 249 N C -0.720 174.817 175.510 0.045 0.000 1.234 249 N CA -0.055 53.029 53.050 0.057 0.000 0.952 249 N CB 0.788 39.360 38.487 0.141 0.000 1.158 249 N HN 0.199 nan 8.380 nan 0.000 0.463 250 E N 0.180 120.404 120.200 0.039 0.000 2.731 250 E HA 0.445 4.795 4.350 -0.001 0.000 0.220 250 E C 0.114 176.725 176.600 0.019 0.000 1.087 250 E CA -0.757 55.657 56.400 0.023 0.000 1.020 250 E CB 0.002 29.715 29.700 0.023 0.000 1.339 250 E HN 0.890 nan 8.360 nan 0.000 0.444 251 G N 1.018 109.814 108.800 -0.008 0.000 2.685 251 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.387 251 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.387 251 G C -1.078 173.820 174.900 -0.004 0.000 1.324 251 G CA -1.020 44.062 45.100 -0.030 0.000 0.878 251 G HN 0.223 nan 8.290 nan 0.000 0.527 252 L N -0.602 120.615 121.223 -0.011 0.000 2.376 252 L HA 0.891 5.231 4.340 -0.001 0.000 0.258 252 L C 0.002 176.944 176.870 0.120 0.000 1.013 252 L CA -0.917 53.938 54.840 0.025 0.000 0.822 252 L CB 2.172 44.203 42.059 -0.046 0.000 1.388 252 L HN 0.976 nan 8.230 nan 0.000 0.413 253 F N -1.187 118.754 119.950 -0.015 0.000 2.556 253 F HA 0.939 5.465 4.527 -0.001 0.000 0.327 253 F C -0.568 175.116 175.800 -0.193 0.000 1.059 253 F CA -0.711 57.213 58.000 -0.126 0.000 0.953 253 F CB 1.833 40.749 39.000 -0.140 0.000 1.227 253 F HN 0.317 nan 8.300 nan 0.000 0.478 254 S N 2.644 118.185 115.700 -0.264 0.000 2.536 254 S HA 0.832 5.302 4.470 -0.001 0.000 0.287 254 S C -1.216 172.961 174.600 -0.705 0.000 1.101 254 S CA -0.735 57.251 58.200 -0.357 0.000 0.950 254 S CB 1.850 64.996 63.200 -0.090 0.000 1.056 254 S HN 0.944 nan 8.310 nan 0.000 0.481 255 L N -0.793 120.173 121.223 -0.430 0.000 2.465 255 L HA 0.957 5.297 4.340 -0.001 0.000 0.257 255 L C -1.526 175.363 176.870 0.032 0.000 0.988 255 L CA -0.883 53.647 54.840 -0.517 0.000 0.827 255 L CB 1.424 43.179 42.059 -0.507 0.000 1.397 255 L HN 0.392 nan 8.230 nan 0.000 0.410 256 V N 1.754 121.839 119.914 0.285 0.000 2.407 256 V HA 0.935 5.055 4.120 -0.001 0.000 0.291 256 V C 0.220 176.497 176.094 0.305 0.000 1.018 256 V CA 0.137 62.663 62.300 0.376 0.000 0.842 256 V CB 1.127 33.221 31.823 0.453 0.000 0.996 256 V HN 1.212 nan 8.190 nan 0.000 0.426 257 A N 5.109 128.063 122.820 0.223 0.000 2.350 257 A HA 0.998 5.318 4.320 -0.001 0.000 0.318 257 A C -0.625 177.107 177.584 0.247 0.000 1.132 257 A CA -0.847 51.309 52.037 0.198 0.000 0.811 257 A CB 1.775 20.813 19.000 0.064 0.000 1.313 257 A HN 0.662 nan 8.150 nan 0.000 0.454 258 R N 0.660 121.296 120.500 0.227 0.000 2.562 258 R HA 0.358 4.697 4.340 -0.001 0.000 0.298 258 R C -0.424 176.009 176.300 0.221 0.000 0.961 258 R CA -0.560 55.617 56.100 0.128 0.000 0.881 258 R CB 1.285 31.589 30.300 0.006 0.000 1.159 258 R HN 0.698 nan 8.270 nan 0.000 0.450 259 K N 4.299 124.796 120.400 0.161 0.000 2.419 259 K HA 0.074 4.394 4.320 -0.001 0.000 0.282 259 K C -0.149 176.395 176.600 -0.093 0.000 1.056 259 K CA 0.101 56.362 56.287 -0.044 0.000 1.035 259 K CB 0.267 32.724 32.500 -0.072 0.000 0.921 259 K HN 0.508 nan 8.250 nan 0.000 0.472 260 L N 0.000 121.144 121.223 -0.132 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 260 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 260 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502