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 1rvb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.500 174.600 -0.166 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 L N 1.483 122.460 121.223 -0.410 0.000 2.012 3 L HA 0.126 4.484 4.340 0.030 0.000 0.210 3 L C 2.641 179.363 176.870 -0.247 0.000 1.073 3 L CA 2.391 56.859 54.840 -0.621 0.000 0.748 3 L CB -0.803 40.972 42.059 -0.472 0.000 0.891 3 L HN 0.869 nan 8.230 nan 0.000 0.431 4 R N -0.598 119.797 120.500 -0.175 0.000 2.073 4 R HA -0.160 4.198 4.340 0.030 0.000 0.234 4 R C 2.397 178.509 176.300 -0.314 0.000 1.134 4 R CA 1.817 57.675 56.100 -0.403 0.000 0.952 4 R CB -0.358 29.626 30.300 -0.527 0.000 0.850 4 R HN 0.706 nan 8.270 nan 0.000 0.433 5 S N 0.328 115.918 115.700 -0.183 0.000 2.368 5 S HA -0.119 4.369 4.470 0.030 0.000 0.224 5 S C 1.484 176.034 174.600 -0.083 0.000 1.029 5 S CA 1.276 59.405 58.200 -0.118 0.000 0.988 5 S CB -0.287 62.882 63.200 -0.052 0.000 0.838 5 S HN 0.298 nan 8.310 nan 0.000 0.462 6 D N 1.567 121.938 120.400 -0.047 0.000 2.097 6 D HA -0.028 4.630 4.640 0.030 0.000 0.195 6 D C 1.914 178.187 176.300 -0.045 0.000 0.989 6 D CA 0.889 54.895 54.000 0.010 0.000 0.827 6 D CB -0.590 40.296 40.800 0.142 0.000 0.966 6 D HN 0.312 nan 8.370 nan 0.000 0.456 7 L N 0.954 122.116 121.223 -0.101 0.000 2.042 7 L HA -0.114 4.244 4.340 0.030 0.000 0.210 7 L C 2.157 178.908 176.870 -0.198 0.000 1.076 7 L CA 1.350 56.111 54.840 -0.131 0.000 0.749 7 L CB -0.564 41.411 42.059 -0.140 0.000 0.893 7 L HN 0.040 nan 8.230 nan 0.000 0.432 8 I N -0.515 119.900 120.570 -0.258 0.000 2.286 8 I HA -0.283 3.905 4.170 0.030 0.000 0.248 8 I C 2.080 177.975 176.117 -0.368 0.000 1.115 8 I CA 0.977 62.048 61.300 -0.382 0.000 1.392 8 I CB -0.491 37.310 38.000 -0.332 0.000 1.065 8 I HN 0.377 nan 8.210 nan 0.000 0.418 9 N N 1.282 119.907 118.700 -0.125 0.000 2.106 9 N HA -0.124 4.634 4.740 0.030 0.000 0.188 9 N C 1.970 177.489 175.510 0.015 0.000 1.029 9 N CA 1.658 54.724 53.050 0.026 0.000 0.848 9 N CB -0.419 38.097 38.487 0.049 0.000 1.007 9 N HN 0.323 nan 8.380 nan 0.000 0.423 10 A N 1.519 124.323 122.820 -0.027 0.000 1.908 10 A HA -0.089 4.249 4.320 0.030 0.000 0.218 10 A C 2.421 180.000 177.584 -0.008 0.000 1.181 10 A CA 1.033 53.066 52.037 -0.007 0.000 0.627 10 A CB -0.785 18.200 19.000 -0.024 0.000 0.818 10 A HN 0.217 nan 8.150 nan 0.000 0.445 11 L N -2.103 119.062 121.223 -0.097 0.000 2.046 11 L HA -0.196 4.162 4.340 0.030 0.000 0.208 11 L C 2.602 179.480 176.870 0.012 0.000 1.077 11 L CA 1.275 56.062 54.840 -0.089 0.000 0.747 11 L CB -0.667 41.234 42.059 -0.264 0.000 0.896 11 L HN 0.416 nan 8.230 nan 0.000 0.432 12 Y N 0.348 120.671 120.300 0.037 0.000 2.145 12 Y HA -0.254 4.314 4.550 0.031 0.000 0.286 12 Y C 2.494 178.433 175.900 0.065 0.000 1.145 12 Y CA 0.950 59.078 58.100 0.047 0.000 1.148 12 Y CB -0.744 37.734 38.460 0.029 0.000 0.981 12 Y HN 0.209 nan 8.280 nan 0.000 0.507 13 D N -0.238 120.293 120.400 0.219 0.000 2.077 13 D HA -0.174 4.484 4.640 0.030 0.000 0.193 13 D C 2.177 178.564 176.300 0.144 0.000 0.989 13 D CA 1.590 55.673 54.000 0.140 0.000 0.831 13 D CB -0.471 40.389 40.800 0.100 0.000 0.979 13 D HN 0.292 nan 8.370 nan 0.000 0.449 14 E N 0.716 121.025 120.200 0.182 0.000 2.065 14 E HA -0.246 4.122 4.350 0.030 0.000 0.201 14 E C 1.739 178.618 176.600 0.465 0.000 1.016 14 E CA 1.711 58.287 56.400 0.294 0.000 0.818 14 E CB -0.333 29.476 29.700 0.181 0.000 0.749 14 E HN 0.128 nan 8.360 nan 0.000 0.453 15 N N -0.406 118.572 118.700 0.463 0.000 2.223 15 N HA -0.180 4.579 4.740 0.030 0.000 0.185 15 N C 1.715 177.377 175.510 0.253 0.000 1.016 15 N CA 1.388 54.712 53.050 0.457 0.000 0.863 15 N CB -0.087 38.621 38.487 0.368 0.000 0.983 15 N HN 0.261 nan 8.380 nan 0.000 0.429 16 Q N -0.109 119.800 119.800 0.182 0.000 2.311 16 Q HA -0.050 4.309 4.340 0.030 0.000 0.203 16 Q C 0.952 176.962 176.000 0.017 0.000 0.954 16 Q CA 0.944 56.802 55.803 0.092 0.000 0.885 16 Q CB 0.189 28.972 28.738 0.075 0.000 0.963 16 Q HN 0.368 nan 8.270 nan 0.000 0.471 17 K N -1.006 119.365 120.400 -0.047 0.000 2.352 17 K HA 0.079 4.417 4.320 0.030 0.000 0.194 17 K C -0.576 175.716 176.600 -0.512 0.000 1.038 17 K CA 0.158 56.242 56.287 -0.338 0.000 1.023 17 K CB 0.749 32.909 32.500 -0.568 0.000 0.840 17 K HN 0.016 nan 8.250 nan 0.000 0.519 18 Y N 0.452 120.899 120.300 0.245 0.000 2.425 18 Y HA 0.321 4.889 4.550 0.030 0.000 0.344 18 Y C -0.825 175.193 175.900 0.197 0.000 0.969 18 Y CA -1.685 56.578 58.100 0.273 0.000 1.052 18 Y CB 1.665 40.386 38.460 0.434 0.000 1.215 18 Y HN -0.176 nan 8.280 nan 0.000 0.451 19 D N 1.958 122.547 120.400 0.316 0.000 2.549 19 D HA 0.386 5.044 4.640 0.030 0.000 0.251 19 D C -0.853 175.557 176.300 0.185 0.000 1.153 19 D CA -0.365 53.766 54.000 0.219 0.000 0.861 19 D CB 2.397 43.289 40.800 0.154 0.000 1.207 19 D HN 0.189 nan 8.370 nan 0.000 0.543 20 V N 1.912 121.919 119.914 0.156 0.000 2.555 20 V HA 0.106 4.244 4.120 0.030 0.000 0.286 20 V C 1.439 177.572 176.094 0.064 0.000 1.044 20 V CA -0.290 62.066 62.300 0.092 0.000 1.026 20 V CB 0.908 32.724 31.823 -0.012 0.000 0.981 20 V HN 0.886 nan 8.190 nan 0.000 0.480 21 C N 1.402 120.705 119.300 0.007 0.000 3.642 21 C HA 0.778 5.256 4.460 0.030 0.000 0.305 21 C C 0.717 175.675 174.990 -0.053 0.000 1.492 21 C CA -0.031 58.952 59.018 -0.058 0.000 1.809 21 C CB -0.769 26.909 27.740 -0.104 0.000 2.639 21 C HN 1.177 nan 8.230 nan 0.000 0.672 22 G N 1.169 109.961 108.800 -0.013 0.000 2.322 22 G HA2 0.483 4.461 3.960 0.030 0.000 0.295 22 G HA3 0.483 4.461 3.960 0.030 0.000 0.295 22 G C -1.474 173.452 174.900 0.043 0.000 1.369 22 G CA -0.264 44.848 45.100 0.020 0.000 0.821 22 G HN 0.858 nan 8.290 nan 0.000 0.536 23 I N -1.471 119.151 120.570 0.087 0.000 2.577 23 I HA 0.888 5.076 4.170 0.030 0.000 0.305 23 I C -0.465 175.745 176.117 0.154 0.000 0.986 23 I CA -1.209 60.138 61.300 0.078 0.000 1.189 23 I CB 2.083 40.098 38.000 0.026 0.000 1.355 23 I HN 0.607 nan 8.210 nan 0.000 0.476 24 I N 3.712 124.350 120.570 0.113 0.000 2.608 24 I HA 0.468 4.657 4.170 0.030 0.000 0.295 24 I C 0.033 176.223 176.117 0.122 0.000 1.049 24 I CA -0.346 61.038 61.300 0.140 0.000 1.063 24 I CB 2.150 40.200 38.000 0.082 0.000 1.248 24 I HN 0.953 nan 8.210 nan 0.000 0.424 25 S N 5.208 121.010 115.700 0.170 0.000 2.646 25 S HA 0.525 5.013 4.470 0.030 0.000 0.276 25 S C 1.053 175.699 174.600 0.077 0.000 1.222 25 S CA -0.097 58.178 58.200 0.126 0.000 1.014 25 S CB 1.765 65.084 63.200 0.199 0.000 0.991 25 S HN 0.828 nan 8.310 nan 0.000 0.533 26 A N 0.797 123.648 122.820 0.051 0.000 2.024 26 A HA -0.076 4.262 4.320 0.030 0.000 0.220 26 A C 1.590 179.194 177.584 0.034 0.000 1.164 26 A CA 1.617 53.675 52.037 0.034 0.000 0.643 26 A CB -0.912 18.102 19.000 0.023 0.000 0.806 26 A HN 0.867 nan 8.150 nan 0.000 0.451 27 E N -1.198 119.029 120.200 0.044 0.000 2.502 27 E HA 0.324 4.693 4.350 0.030 0.000 0.194 27 E C 1.206 177.825 176.600 0.032 0.000 1.062 27 E CA 0.666 57.088 56.400 0.036 0.000 0.867 27 E CB -0.335 29.389 29.700 0.040 0.000 0.888 27 E HN 0.739 nan 8.360 nan 0.000 0.510 28 G N 0.928 109.752 108.800 0.040 0.000 2.159 28 G HA2 -0.368 3.610 3.960 0.030 0.000 0.256 28 G HA3 -0.368 3.610 3.960 0.030 0.000 0.256 28 G C 0.262 175.177 174.900 0.025 0.000 0.977 28 G CA 0.221 45.340 45.100 0.031 0.000 0.652 28 G HN 0.264 nan 8.290 nan 0.000 0.531 29 K N 0.513 120.932 120.400 0.032 0.000 2.258 29 K HA 0.620 4.958 4.320 0.030 0.000 0.284 29 K C 0.230 176.815 176.600 -0.025 0.000 1.051 29 K CA -0.636 55.625 56.287 -0.043 0.000 0.923 29 K CB 0.292 32.740 32.500 -0.086 0.000 1.046 29 K HN 0.256 nan 8.250 nan 0.000 0.474 30 I N 5.011 125.541 120.570 -0.066 0.000 2.336 30 I HA 0.196 4.384 4.170 0.030 0.000 0.292 30 I C -0.875 175.220 176.117 -0.037 0.000 0.991 30 I CA -0.943 60.380 61.300 0.039 0.000 1.227 30 I CB 0.781 38.824 38.000 0.072 0.000 1.366 30 I HN 0.480 nan 8.210 nan 0.000 0.466 31 Y N 7.229 127.575 120.300 0.077 0.000 2.331 31 Y HA 0.401 4.971 4.550 0.034 0.000 0.338 31 Y C -2.066 173.878 175.900 0.073 0.000 0.992 31 Y CA -2.929 55.220 58.100 0.081 0.000 1.121 31 Y CB 0.660 39.142 38.460 0.037 0.000 1.184 31 Y HN 0.375 nan 8.280 nan 0.000 0.469 32 P HA 0.109 nan 4.420 nan 0.000 0.272 32 P C -0.631 176.716 177.300 0.078 0.000 1.240 32 P CA -0.196 62.976 63.100 0.120 0.000 0.791 32 P CB 1.337 33.134 31.700 0.161 0.000 0.978 33 L N 0.439 121.672 121.223 0.018 0.000 2.375 33 L HA 0.448 4.806 4.340 0.030 0.000 0.271 33 L C 1.513 178.380 176.870 -0.006 0.000 1.107 33 L CA -0.486 54.350 54.840 -0.007 0.000 0.806 33 L CB 0.407 42.443 42.059 -0.038 0.000 1.146 33 L HN 0.448 nan 8.230 nan 0.000 0.447 34 G N 0.088 108.880 108.800 -0.014 0.000 2.562 34 G HA2 0.291 4.269 3.960 0.030 0.000 0.275 34 G HA3 0.291 4.269 3.960 0.030 0.000 0.275 34 G C 0.766 175.652 174.900 -0.023 0.000 1.196 34 G CA -0.020 45.074 45.100 -0.011 0.000 0.908 34 G HN 0.747 nan 8.290 nan 0.000 0.524 35 S N -0.513 115.177 115.700 -0.015 0.000 2.478 35 S HA -0.017 4.471 4.470 0.030 0.000 0.222 35 S C 0.818 175.408 174.600 -0.016 0.000 1.008 35 S CA 0.479 58.670 58.200 -0.014 0.000 0.928 35 S CB -0.229 62.965 63.200 -0.009 0.000 0.781 35 S HN 0.768 nan 8.310 nan 0.000 0.518 36 D N 1.871 122.262 120.400 -0.015 0.000 2.424 36 D HA -0.003 4.655 4.640 0.030 0.000 0.244 36 D C 1.106 177.412 176.300 0.010 0.000 1.134 36 D CA 0.374 54.372 54.000 -0.004 0.000 0.881 36 D CB 0.956 41.757 40.800 0.001 0.000 1.191 36 D HN 0.062 nan 8.370 nan 0.000 0.445 37 T N 1.675 116.267 114.554 0.065 0.000 2.714 37 T HA -0.323 4.045 4.350 0.030 0.000 0.268 37 T C 1.609 176.359 174.700 0.084 0.000 1.036 37 T CA 2.320 64.510 62.100 0.150 0.000 1.148 37 T CB -0.308 68.701 68.868 0.236 0.000 0.856 37 T HN 0.606 nan 8.240 nan 0.000 0.462 38 K N -0.210 120.220 120.400 0.049 0.000 2.103 38 K HA -0.080 4.258 4.320 0.030 0.000 0.207 38 K C 2.160 178.749 176.600 -0.020 0.000 1.048 38 K CA 1.515 57.818 56.287 0.027 0.000 0.930 38 K CB -0.234 32.278 32.500 0.019 0.000 0.716 38 K HN 0.319 nan 8.250 nan 0.000 0.444 39 V N 1.549 121.431 119.914 -0.053 0.000 2.270 39 V HA -0.247 3.891 4.120 0.030 0.000 0.245 39 V C 2.298 178.268 176.094 -0.207 0.000 1.043 39 V CA 1.636 63.871 62.300 -0.107 0.000 1.014 39 V CB -0.330 31.433 31.823 -0.099 0.000 0.645 39 V HN 0.318 nan 8.190 nan 0.000 0.447 40 L N -0.041 121.013 121.223 -0.282 0.000 2.131 40 L HA -0.162 4.196 4.340 0.030 0.000 0.210 40 L C 2.713 179.346 176.870 -0.396 0.000 1.092 40 L CA 1.679 56.177 54.840 -0.570 0.000 0.759 40 L CB -0.670 40.937 42.059 -0.753 0.000 0.903 40 L HN 0.398 nan 8.230 nan 0.000 0.435 41 S N -0.645 115.012 115.700 -0.072 0.000 2.359 41 S HA -0.219 4.269 4.470 0.030 0.000 0.224 41 S C 2.025 176.624 174.600 -0.002 0.000 1.035 41 S CA 2.211 60.458 58.200 0.079 0.000 1.018 41 S CB -0.214 63.055 63.200 0.115 0.000 0.876 41 S HN 0.434 nan 8.310 nan 0.000 0.448 42 T N 1.974 116.488 114.554 -0.067 0.000 2.777 42 T HA -0.002 4.367 4.350 0.030 0.000 0.266 42 T C 1.701 176.329 174.700 -0.120 0.000 1.040 42 T CA 1.381 63.442 62.100 -0.065 0.000 1.141 42 T CB -0.359 68.470 68.868 -0.064 0.000 0.868 42 T HN 0.269 nan 8.240 nan 0.000 0.444 43 I N 0.895 121.301 120.570 -0.272 0.000 2.142 43 I HA -0.076 4.112 4.170 0.030 0.000 0.240 43 I C 1.853 177.784 176.117 -0.310 0.000 1.078 43 I CA 1.122 62.212 61.300 -0.350 0.000 1.343 43 I CB -0.784 36.872 38.000 -0.573 0.000 1.046 43 I HN 0.160 nan 8.210 nan 0.000 0.405 44 F N 0.591 120.379 119.950 -0.270 0.000 2.216 44 F HA -0.189 4.354 4.527 0.027 0.000 0.300 44 F C 2.554 178.251 175.800 -0.171 0.000 1.085 44 F CA 1.428 59.157 58.000 -0.453 0.000 1.326 44 F CB -1.013 37.469 39.000 -0.863 0.000 1.027 44 F HN 0.238 nan 8.300 nan 0.000 0.497 45 E N 0.577 120.846 120.200 0.115 0.000 2.051 45 E HA -0.183 4.185 4.350 0.030 0.000 0.192 45 E C 2.260 178.981 176.600 0.203 0.000 0.991 45 E CA 1.055 57.569 56.400 0.190 0.000 0.799 45 E CB -0.232 29.550 29.700 0.136 0.000 0.748 45 E HN 0.370 nan 8.360 nan 0.000 0.449 46 L N 0.098 121.397 121.223 0.126 0.000 2.131 46 L HA -0.139 4.219 4.340 0.030 0.000 0.210 46 L C 2.430 179.384 176.870 0.140 0.000 1.092 46 L CA 0.742 55.651 54.840 0.116 0.000 0.759 46 L CB -0.378 41.715 42.059 0.056 0.000 0.903 46 L HN 0.226 nan 8.230 nan 0.000 0.435 47 F N 0.418 120.372 119.950 0.007 0.000 2.234 47 F HA -0.192 4.351 4.527 0.027 0.000 0.299 47 F C 2.485 178.322 175.800 0.062 0.000 1.087 47 F CA 1.529 59.543 58.000 0.024 0.000 1.340 47 F CB 0.006 39.026 39.000 0.034 0.000 1.031 47 F HN -0.050 nan 8.300 nan 0.000 0.500 48 S N 0.095 115.908 115.700 0.188 0.000 2.425 48 S HA -0.049 4.440 4.470 0.030 0.000 0.225 48 S C 1.832 176.384 174.600 -0.080 0.000 1.024 48 S CA 0.509 58.765 58.200 0.093 0.000 0.951 48 S CB -0.213 63.128 63.200 0.235 0.000 0.796 48 S HN 0.341 nan 8.310 nan 0.000 0.498 49 R N 1.531 122.027 120.500 -0.007 0.000 2.133 49 R HA -0.147 4.211 4.340 0.030 0.000 0.245 49 R C -0.688 175.527 176.300 -0.142 0.000 1.137 49 R CA 2.004 58.062 56.100 -0.069 0.000 0.947 49 R CB -1.888 28.511 30.300 0.164 0.000 0.865 49 R HN 0.354 nan 8.270 nan 0.000 0.437 50 P HA -0.147 nan 4.420 nan 0.000 0.215 50 P C 1.164 178.380 177.300 -0.140 0.000 1.153 50 P CA 1.323 64.350 63.100 -0.122 0.000 0.853 50 P CB -0.061 31.550 31.700 -0.147 0.000 0.788 51 I N -1.312 119.157 120.570 -0.169 0.000 2.127 51 I HA -0.244 3.945 4.170 0.030 0.000 0.241 51 I C 2.316 178.350 176.117 -0.139 0.000 1.075 51 I CA 1.531 62.748 61.300 -0.139 0.000 1.334 51 I CB -0.741 37.180 38.000 -0.131 0.000 1.040 51 I HN -0.133 nan 8.210 nan 0.000 0.405 52 I N 0.877 121.318 120.570 -0.215 0.000 2.208 52 I HA -0.328 3.860 4.170 0.030 0.000 0.245 52 I C 2.342 178.347 176.117 -0.187 0.000 1.097 52 I CA 1.866 63.009 61.300 -0.263 0.000 1.363 52 I CB -0.501 37.159 38.000 -0.566 0.000 1.051 52 I HN 0.312 nan 8.210 nan 0.000 0.413 53 N N 0.795 119.392 118.700 -0.171 0.000 2.188 53 N HA -0.218 4.540 4.740 0.030 0.000 0.184 53 N C 1.849 177.331 175.510 -0.047 0.000 1.018 53 N CA 1.218 54.216 53.050 -0.087 0.000 0.858 53 N CB -0.015 38.436 38.487 -0.059 0.000 0.989 53 N HN 0.165 nan 8.380 nan 0.000 0.426 54 K N 0.146 120.514 120.400 -0.053 0.000 2.002 54 K HA -0.083 4.255 4.320 0.030 0.000 0.209 54 K C 1.606 178.208 176.600 0.004 0.000 1.048 54 K CA 1.165 57.435 56.287 -0.028 0.000 0.930 54 K CB -0.067 32.410 32.500 -0.038 0.000 0.714 54 K HN 0.141 nan 8.250 nan 0.000 0.438 55 I N 1.437 122.013 120.570 0.009 0.000 2.315 55 I HA -0.183 4.006 4.170 0.030 0.000 0.248 55 I C 2.526 178.738 176.117 0.158 0.000 1.117 55 I CA 1.277 62.627 61.300 0.083 0.000 1.404 55 I CB -1.573 36.456 38.000 0.047 0.000 1.071 55 I HN 0.235 nan 8.210 nan 0.000 0.419 56 A N 0.664 123.525 122.820 0.067 0.000 1.877 56 A HA -0.209 4.129 4.320 0.030 0.000 0.216 56 A C 2.286 179.968 177.584 0.165 0.000 1.186 56 A CA 1.547 53.644 52.037 0.099 0.000 0.620 56 A CB -0.650 18.362 19.000 0.020 0.000 0.822 56 A HN 0.440 nan 8.150 nan 0.000 0.443 57 E N -0.507 119.741 120.200 0.079 0.000 2.058 57 E HA -0.234 4.134 4.350 0.030 0.000 0.194 57 E C 2.032 178.659 176.600 0.045 0.000 0.997 57 E CA 1.388 57.817 56.400 0.048 0.000 0.801 57 E CB -0.181 29.526 29.700 0.011 0.000 0.746 57 E HN 0.634 nan 8.360 nan 0.000 0.450 58 K N 0.316 120.737 120.400 0.035 0.000 2.360 58 K HA -0.176 4.162 4.320 0.030 0.000 0.201 58 K C 1.015 177.515 176.600 -0.167 0.000 1.046 58 K CA 1.152 57.403 56.287 -0.060 0.000 0.940 58 K CB 0.056 32.513 32.500 -0.072 0.000 0.748 58 K HN 0.282 nan 8.250 nan 0.000 0.465 59 H N -1.644 117.483 119.070 0.095 0.000 2.784 59 H HA 0.131 4.705 4.556 0.030 0.000 0.273 59 H C 0.639 176.025 175.328 0.096 0.000 1.112 59 H CA 0.566 56.705 56.048 0.152 0.000 1.162 59 H CB 1.341 31.280 29.762 0.295 0.000 1.586 59 H HN 0.439 nan 8.280 nan 0.000 0.548 60 G N 1.091 109.951 108.800 0.099 0.000 2.147 60 G HA2 -0.288 3.690 3.960 0.030 0.000 0.244 60 G HA3 -0.288 3.690 3.960 0.030 0.000 0.244 60 G C -0.545 174.251 174.900 -0.172 0.000 1.005 60 G CA -0.146 44.919 45.100 -0.058 0.000 0.713 60 G HN 0.334 nan 8.290 nan 0.000 0.515 61 Y N -0.874 119.400 120.300 -0.043 0.000 2.330 61 Y HA 0.657 5.226 4.550 0.031 0.000 0.336 61 Y C 0.776 176.563 175.900 -0.188 0.000 1.036 61 Y CA -1.185 56.843 58.100 -0.120 0.000 1.125 61 Y CB 1.129 39.545 38.460 -0.072 0.000 1.194 61 Y HN 0.102 nan 8.280 nan 0.000 0.469 62 I N 3.496 123.928 120.570 -0.230 0.000 2.519 62 I HA 0.194 4.382 4.170 0.030 0.000 0.287 62 I C -0.458 175.546 176.117 -0.187 0.000 1.047 62 I CA -0.241 60.875 61.300 -0.306 0.000 1.381 62 I CB 0.941 38.556 38.000 -0.641 0.000 1.417 62 I HN 0.243 nan 8.210 nan 0.000 0.540 63 V N 6.524 126.411 119.914 -0.045 0.000 2.448 63 V HA 0.451 4.589 4.120 0.030 0.000 0.295 63 V C -0.283 175.892 176.094 0.135 0.000 1.025 63 V CA -0.724 61.617 62.300 0.069 0.000 0.859 63 V CB 1.466 33.337 31.823 0.080 0.000 0.988 63 V HN 0.652 nan 8.190 nan 0.000 0.431 64 E N 3.417 123.745 120.200 0.213 0.000 2.234 64 E HA 0.517 4.886 4.350 0.030 0.000 0.266 64 E C -1.039 175.655 176.600 0.156 0.000 0.877 64 E CA -0.667 55.858 56.400 0.208 0.000 0.758 64 E CB 2.829 32.711 29.700 0.304 0.000 1.170 64 E HN 0.685 nan 8.360 nan 0.000 0.415 65 E N 2.282 122.526 120.200 0.072 0.000 2.232 65 E HA 0.377 4.745 4.350 0.030 0.000 0.265 65 E C -2.325 174.247 176.600 -0.046 0.000 1.001 65 E CA -2.081 54.286 56.400 -0.055 0.000 0.870 65 E CB 1.023 30.670 29.700 -0.088 0.000 1.175 65 E HN 0.214 nan 8.360 nan 0.000 0.407 66 P HA 0.081 nan 4.420 nan 0.000 0.272 66 P C -0.211 177.035 177.300 -0.090 0.000 1.223 66 P CA -0.115 62.945 63.100 -0.067 0.000 0.784 66 P CB 0.953 32.626 31.700 -0.046 0.000 0.923 67 K N 0.361 120.689 120.400 -0.119 0.000 2.063 67 K HA 0.005 4.343 4.320 0.030 0.000 0.204 67 K C 0.385 176.878 176.600 -0.178 0.000 1.039 67 K CA 0.807 57.018 56.287 -0.126 0.000 0.957 67 K CB -0.091 32.338 32.500 -0.119 0.000 0.764 67 K HN 0.458 nan 8.250 nan 0.000 0.447 68 Q N 1.603 121.204 119.800 -0.331 0.000 2.304 68 Q HA 0.039 4.398 4.340 0.030 0.000 0.260 68 Q C 0.431 176.289 176.000 -0.236 0.000 0.965 68 Q CA 0.275 55.846 55.803 -0.387 0.000 0.898 68 Q CB 1.103 29.344 28.738 -0.828 0.000 1.196 68 Q HN 0.145 nan 8.270 nan 0.000 0.402 69 Q N 1.305 121.033 119.800 -0.120 0.000 2.437 69 Q HA -0.109 4.249 4.340 0.030 0.000 0.210 69 Q C -0.001 176.007 176.000 0.013 0.000 0.972 69 Q CA 0.875 56.649 55.803 -0.048 0.000 0.903 69 Q CB 0.118 28.835 28.738 -0.035 0.000 0.967 69 Q HN 0.576 nan 8.270 nan 0.000 0.486 70 N N -0.727 118.011 118.700 0.063 0.000 2.467 70 N HA 0.058 4.817 4.740 0.030 0.000 0.278 70 N C -1.114 174.579 175.510 0.306 0.000 1.306 70 N CA -0.204 52.934 53.050 0.147 0.000 0.905 70 N CB 0.142 38.700 38.487 0.119 0.000 1.236 70 N HN -0.004 nan 8.380 nan 0.000 0.509 71 H N -0.008 119.088 119.070 0.043 0.000 2.469 71 H HA 0.356 4.928 4.556 0.026 0.000 0.342 71 H C -1.228 174.145 175.328 0.075 0.000 1.115 71 H CA -1.020 55.065 56.048 0.062 0.000 1.204 71 H CB 0.953 30.721 29.762 0.010 0.000 1.492 71 H HN 0.266 nan 8.280 nan 0.000 0.499 72 Y N 5.121 125.435 120.300 0.022 0.000 2.320 72 Y HA 0.438 5.002 4.550 0.023 0.000 0.324 72 Y C -2.722 173.087 175.900 -0.152 0.000 1.190 72 Y CA -2.076 55.985 58.100 -0.066 0.000 1.215 72 Y CB 1.246 39.644 38.460 -0.104 0.000 1.221 72 Y HN 0.489 nan 8.280 nan 0.000 0.486 73 P HA 0.231 nan 4.420 nan 0.000 0.288 73 P C -0.552 176.496 177.300 -0.420 0.000 1.297 73 P CA -0.258 62.241 63.100 -1.001 0.000 0.864 73 P CB 1.713 32.611 31.700 -1.337 0.000 1.237 74 D N -0.572 119.615 120.400 -0.354 0.000 2.104 74 D HA -0.063 4.595 4.640 0.030 0.000 0.194 74 D C 0.144 175.948 176.300 -0.828 0.000 0.994 74 D CA 1.940 55.614 54.000 -0.544 0.000 0.830 74 D CB -0.250 40.255 40.800 -0.492 0.000 0.959 74 D HN 0.345 nan 8.370 nan 0.000 0.452 75 F N -0.520 119.388 119.950 -0.069 0.000 2.547 75 F HA 0.329 4.878 4.527 0.036 0.000 0.316 75 F C 0.059 175.847 175.800 -0.020 0.000 1.121 75 F CA -0.787 57.198 58.000 -0.024 0.000 0.911 75 F CB 2.179 41.172 39.000 -0.011 0.000 1.179 75 F HN -0.500 nan 8.300 nan 0.000 0.443 76 T N 4.813 119.507 114.554 0.234 0.000 2.772 76 T HA 0.634 5.002 4.350 0.030 0.000 0.288 76 T C -0.726 174.121 174.700 0.244 0.000 0.994 76 T CA -0.419 61.841 62.100 0.267 0.000 0.951 76 T CB 0.604 69.707 68.868 0.391 0.000 0.933 76 T HN 0.162 nan 8.240 nan 0.000 0.447 77 L N 4.917 126.220 121.223 0.133 0.000 2.325 77 L HA 0.742 5.100 4.340 0.030 0.000 0.278 77 L C -0.621 176.407 176.870 0.263 0.000 1.023 77 L CA -0.750 54.145 54.840 0.093 0.000 0.811 77 L CB 0.875 42.842 42.059 -0.152 0.000 1.249 77 L HN 0.748 nan 8.230 nan 0.000 0.431 78 Y N -0.335 120.113 120.300 0.246 0.000 2.638 78 Y HA 0.544 5.111 4.550 0.029 0.000 0.334 78 Y C -1.406 174.474 175.900 -0.033 0.000 1.182 78 Y CA -1.484 56.705 58.100 0.149 0.000 1.102 78 Y CB 1.029 39.416 38.460 -0.123 0.000 1.343 78 Y HN 0.398 nan 8.280 nan 0.000 0.463 79 K N 3.254 123.553 120.400 -0.169 0.000 2.174 79 K HA 0.314 4.652 4.320 0.030 0.000 0.275 79 K C -2.281 174.298 176.600 -0.035 0.000 1.015 79 K CA -1.775 54.325 56.287 -0.312 0.000 0.933 79 K CB 1.463 33.722 32.500 -0.402 0.000 1.025 79 K HN 0.412 nan 8.250 nan 0.000 0.463 80 P HA -0.202 nan 4.420 nan 0.000 0.219 80 P C 0.942 178.256 177.300 0.024 0.000 1.146 80 P CA 1.226 64.357 63.100 0.052 0.000 0.808 80 P CB 0.237 31.929 31.700 -0.014 0.000 0.779 81 S N -1.656 114.025 115.700 -0.031 0.000 2.436 81 S HA -0.013 4.475 4.470 0.030 0.000 0.228 81 S C 0.922 175.498 174.600 -0.042 0.000 1.014 81 S CA 0.680 58.857 58.200 -0.039 0.000 0.950 81 S CB -0.502 62.664 63.200 -0.057 0.000 0.784 81 S HN 0.090 nan 8.310 nan 0.000 0.504 82 E N 2.182 122.357 120.200 -0.042 0.000 3.170 82 E HA 0.226 4.594 4.350 0.030 0.000 0.212 82 E C -2.043 174.517 176.600 -0.066 0.000 1.143 82 E CA -1.849 54.520 56.400 -0.052 0.000 1.139 82 E CB 1.128 30.796 29.700 -0.054 0.000 1.346 82 E HN 0.404 nan 8.360 nan 0.000 0.432 83 P HA -0.129 nan 4.420 nan 0.000 0.218 83 P C 0.440 177.544 177.300 -0.328 0.000 1.149 83 P CA 0.912 63.855 63.100 -0.261 0.000 0.817 83 P CB 0.397 31.959 31.700 -0.229 0.000 0.785 84 N N 0.209 118.782 118.700 -0.211 0.000 2.378 84 N HA 0.085 4.843 4.740 0.030 0.000 0.243 84 N C 0.186 175.592 175.510 -0.173 0.000 1.137 84 N CA 0.111 53.038 53.050 -0.204 0.000 0.862 84 N CB 0.303 38.712 38.487 -0.129 0.000 1.116 84 N HN 0.285 nan 8.380 nan 0.000 0.499 85 K N 1.045 121.340 120.400 -0.174 0.000 3.309 85 K HA 0.210 4.549 4.320 0.030 0.000 0.187 85 K C -0.521 176.006 176.600 -0.121 0.000 1.085 85 K CA -0.212 56.007 56.287 -0.113 0.000 0.867 85 K CB 0.934 33.408 32.500 -0.043 0.000 0.846 85 K HN -0.018 nan 8.250 nan 0.000 0.522 86 K N 1.224 121.455 120.400 -0.281 0.000 2.185 86 K HA 0.365 4.704 4.320 0.030 0.000 0.271 86 K C 0.010 176.455 176.600 -0.259 0.000 1.013 86 K CA -0.138 55.946 56.287 -0.338 0.000 0.943 86 K CB 1.210 33.212 32.500 -0.830 0.000 0.998 86 K HN 0.109 nan 8.250 nan 0.000 0.468 87 I N 1.554 122.003 120.570 -0.200 0.000 2.441 87 I HA 0.330 4.519 4.170 0.030 0.000 0.295 87 I C -0.340 175.670 176.117 -0.179 0.000 0.994 87 I CA -0.803 60.279 61.300 -0.364 0.000 1.144 87 I CB 1.956 39.541 38.000 -0.691 0.000 1.314 87 I HN 0.606 nan 8.210 nan 0.000 0.445 88 A N 7.463 130.115 122.820 -0.280 0.000 2.330 88 A HA 0.877 5.215 4.320 0.030 0.000 0.327 88 A C -0.729 176.744 177.584 -0.186 0.000 1.155 88 A CA -0.476 51.428 52.037 -0.222 0.000 0.803 88 A CB 0.814 19.552 19.000 -0.437 0.000 1.208 88 A HN 0.654 nan 8.150 nan 0.000 0.477 89 I N 1.524 122.058 120.570 -0.060 0.000 2.498 89 I HA 0.406 4.594 4.170 0.030 0.000 0.290 89 I C -1.288 174.902 176.117 0.122 0.000 1.032 89 I CA -0.568 60.801 61.300 0.114 0.000 1.073 89 I CB 2.409 40.532 38.000 0.205 0.000 1.251 89 I HN 0.562 nan 8.210 nan 0.000 0.426 90 D N 5.734 126.236 120.400 0.171 0.000 2.780 90 D HA 0.565 5.223 4.640 0.030 0.000 0.242 90 D C -0.966 175.439 176.300 0.175 0.000 1.135 90 D CA -0.266 53.833 54.000 0.165 0.000 0.859 90 D CB 2.252 43.206 40.800 0.256 0.000 1.530 90 D HN 0.283 nan 8.370 nan 0.000 0.493 91 I N 3.294 123.977 120.570 0.189 0.000 2.359 91 I HA 0.340 4.528 4.170 0.030 0.000 0.294 91 I C 0.148 176.372 176.117 0.177 0.000 0.987 91 I CA -0.637 60.782 61.300 0.197 0.000 1.225 91 I CB 0.963 39.140 38.000 0.295 0.000 1.366 91 I HN -0.054 nan 8.210 nan 0.000 0.466 92 K N 4.241 124.718 120.400 0.129 0.000 2.426 92 K HA 0.662 5.000 4.320 0.030 0.000 0.251 92 K C -0.559 176.232 176.600 0.318 0.000 0.941 92 K CA -0.659 55.745 56.287 0.196 0.000 0.808 92 K CB 2.515 35.077 32.500 0.103 0.000 1.265 92 K HN 0.756 nan 8.250 nan 0.000 0.432 93 T N -2.285 112.537 114.554 0.445 0.000 2.896 93 T HA 0.706 5.074 4.350 0.030 0.000 0.297 93 T C -0.426 174.478 174.700 0.340 0.000 1.108 93 T CA -0.568 61.824 62.100 0.486 0.000 1.004 93 T CB 2.309 71.488 68.868 0.519 0.000 1.159 93 T HN 0.470 nan 8.240 nan 0.000 0.499 94 T N 0.433 115.065 114.554 0.132 0.000 2.739 94 T HA 0.632 5.000 4.350 0.030 0.000 0.303 94 T C -2.078 172.348 174.700 -0.457 0.000 1.389 94 T CA -0.723 61.249 62.100 -0.213 0.000 1.001 94 T CB 1.137 69.611 68.868 -0.657 0.000 1.436 94 T HN 0.959 nan 8.240 nan 0.000 0.500 95 Y N -0.421 119.532 120.300 -0.578 0.000 2.633 95 Y HA 0.873 5.436 4.550 0.022 0.000 0.339 95 Y C -0.402 175.279 175.900 -0.365 0.000 1.045 95 Y CA -0.900 56.735 58.100 -0.775 0.000 1.098 95 Y CB 1.340 39.326 38.460 -0.789 0.000 1.296 95 Y HN 0.700 nan 8.280 nan 0.000 0.494 96 T N -0.910 113.585 114.554 -0.099 0.000 2.900 96 T HA 0.363 4.731 4.350 0.030 0.000 0.295 96 T C -0.334 174.462 174.700 0.160 0.000 1.044 96 T CA -0.975 61.105 62.100 -0.034 0.000 0.995 96 T CB 1.695 70.535 68.868 -0.048 0.000 1.072 96 T HN 0.733 nan 8.240 nan 0.000 0.473 97 N N 0.690 119.482 118.700 0.154 0.000 2.368 97 N HA 0.098 4.856 4.740 0.030 0.000 0.176 97 N C 0.047 175.611 175.510 0.089 0.000 1.021 97 N CA 0.677 53.815 53.050 0.146 0.000 0.888 97 N CB 0.262 38.831 38.487 0.137 0.000 0.995 97 N HN 0.581 nan 8.380 nan 0.000 0.437 98 K N 0.398 120.838 120.400 0.067 0.000 2.375 98 K HA 0.187 4.525 4.320 0.030 0.000 0.249 98 K C 0.357 176.982 176.600 0.041 0.000 0.942 98 K CA -0.439 55.878 56.287 0.050 0.000 0.806 98 K CB 2.598 35.125 32.500 0.045 0.000 1.227 98 K HN -0.123 nan 8.250 nan 0.000 0.430 99 E N 1.231 121.452 120.200 0.035 0.000 2.273 99 E HA -0.202 4.166 4.350 0.030 0.000 0.198 99 E C 0.118 176.738 176.600 0.034 0.000 1.002 99 E CA 1.182 57.597 56.400 0.024 0.000 0.828 99 E CB 0.238 29.948 29.700 0.016 0.000 0.747 99 E HN 0.364 nan 8.360 nan 0.000 0.491 100 N N 0.912 119.641 118.700 0.047 0.000 2.338 100 N HA 0.083 4.842 4.740 0.030 0.000 0.251 100 N C -0.901 174.702 175.510 0.156 0.000 1.199 100 N CA 0.071 53.167 53.050 0.076 0.000 0.879 100 N CB 0.758 39.254 38.487 0.016 0.000 1.159 100 N HN 0.194 nan 8.380 nan 0.000 0.514 101 E N 0.801 121.066 120.200 0.109 0.000 2.312 101 E HA 0.242 4.611 4.350 0.030 0.000 0.259 101 E C 0.001 176.605 176.600 0.007 0.000 1.122 101 E CA -0.320 56.123 56.400 0.072 0.000 0.922 101 E CB 1.545 31.253 29.700 0.013 0.000 1.109 101 E HN -0.062 nan 8.360 nan 0.000 0.442 102 K N 1.346 121.632 120.400 -0.190 0.000 2.237 102 K HA 0.332 4.671 4.320 0.030 0.000 0.270 102 K C 0.098 176.502 176.600 -0.327 0.000 1.015 102 K CA -0.074 55.935 56.287 -0.462 0.000 0.949 102 K CB 0.467 32.434 32.500 -0.887 0.000 0.976 102 K HN 0.417 nan 8.250 nan 0.000 0.472 103 I N -1.585 118.839 120.570 -0.243 0.000 3.108 103 I HA 0.593 4.782 4.170 0.030 0.000 0.312 103 I C -1.188 174.895 176.117 -0.056 0.000 1.095 103 I CA -1.134 60.041 61.300 -0.208 0.000 1.000 103 I CB 2.274 40.092 38.000 -0.304 0.000 1.229 103 I HN 0.586 nan 8.210 nan 0.000 0.454 104 K N 1.483 121.758 120.400 -0.209 0.000 2.556 104 K HA 0.638 4.976 4.320 0.030 0.000 0.274 104 K C -2.177 174.209 176.600 -0.356 0.000 0.966 104 K CA -0.721 55.570 56.287 0.007 0.000 0.865 104 K CB 2.108 34.735 32.500 0.210 0.000 1.444 104 K HN 0.570 nan 8.250 nan 0.000 0.433 105 F N 0.237 120.265 119.950 0.130 0.000 2.611 105 F HA 0.443 4.983 4.527 0.021 0.000 0.324 105 F C -0.008 175.850 175.800 0.097 0.000 1.061 105 F CA -0.731 57.324 58.000 0.093 0.000 0.954 105 F CB 2.448 41.511 39.000 0.105 0.000 1.301 105 F HN 0.629 nan 8.300 nan 0.000 0.482 106 T N -0.142 114.577 114.554 0.274 0.000 2.837 106 T HA 0.568 4.936 4.350 0.030 0.000 0.285 106 T C -0.099 174.703 174.700 0.170 0.000 0.984 106 T CA -0.624 61.573 62.100 0.162 0.000 1.049 106 T CB 0.949 69.886 68.868 0.115 0.000 0.947 106 T HN 0.575 nan 8.240 nan 0.000 0.472 107 L N 2.086 123.362 121.223 0.088 0.000 2.965 107 L HA 0.517 4.875 4.340 0.030 0.000 0.254 107 L C 1.186 178.071 176.870 0.026 0.000 1.220 107 L CA -0.387 54.500 54.840 0.078 0.000 1.023 107 L CB -0.451 41.646 42.059 0.063 0.000 1.355 107 L HN 1.233 nan 8.230 nan 0.000 0.545 108 G N -0.451 108.351 108.800 0.003 0.000 2.612 108 G HA2 -0.019 3.960 3.960 0.030 0.000 0.686 108 G HA3 -0.019 3.960 3.960 0.030 0.000 0.686 108 G C -0.067 174.724 174.900 -0.182 0.000 1.274 108 G CA -0.708 44.364 45.100 -0.046 0.000 0.849 108 G HN 0.282 nan 8.290 nan 0.000 0.595 109 G N -1.024 107.628 108.800 -0.248 0.000 2.544 109 G HA2 0.583 4.562 3.960 0.030 0.000 0.242 109 G HA3 0.583 4.562 3.960 0.030 0.000 0.242 109 G C 0.539 175.168 174.900 -0.452 0.000 1.247 109 G CA 0.625 45.501 45.100 -0.373 0.000 0.840 109 G HN 1.838 nan 8.290 nan 0.000 0.578 110 Y N -1.772 118.326 120.300 -0.336 0.000 2.531 110 Y HA 0.299 4.869 4.550 0.034 0.000 0.249 110 Y C 1.669 177.423 175.900 -0.243 0.000 1.168 110 Y CA 0.169 58.079 58.100 -0.316 0.000 1.226 110 Y CB -0.160 38.216 38.460 -0.140 0.000 1.177 110 Y HN 0.444 nan 8.280 nan 0.000 0.527 111 T N -3.400 110.953 114.554 -0.334 0.000 3.040 111 T HA 0.236 4.604 4.350 0.030 0.000 0.266 111 T C 1.104 175.660 174.700 -0.240 0.000 1.005 111 T CA 0.375 62.348 62.100 -0.213 0.000 0.906 111 T CB -0.304 68.432 68.868 -0.220 0.000 1.082 111 T HN 0.341 nan 8.240 nan 0.000 0.531 112 S N 2.350 117.833 115.700 -0.362 0.000 2.907 112 S HA 0.240 4.728 4.470 0.030 0.000 0.166 112 S C 1.539 175.954 174.600 -0.309 0.000 0.956 112 S CA 0.170 58.195 58.200 -0.292 0.000 1.531 112 S CB -1.153 61.906 63.200 -0.234 0.000 0.573 112 S HN 0.374 nan 8.310 nan 0.000 0.488 113 F N 2.652 122.474 119.950 -0.213 0.000 2.250 113 F HA 0.107 4.648 4.527 0.024 0.000 0.301 113 F C 2.151 177.663 175.800 -0.481 0.000 1.077 113 F CA 0.688 58.540 58.000 -0.247 0.000 1.348 113 F CB -1.097 37.811 39.000 -0.153 0.000 1.040 113 F HN 0.398 nan 8.300 nan 0.000 0.509 114 I N -1.121 118.920 120.570 -0.881 0.000 3.001 114 I HA 0.024 4.212 4.170 0.030 0.000 0.268 114 I C 1.985 177.858 176.117 -0.406 0.000 1.267 114 I CA 0.977 61.799 61.300 -0.796 0.000 1.472 114 I CB -0.326 37.241 38.000 -0.722 0.000 1.089 114 I HN 0.138 nan 8.210 nan 0.000 0.468 115 R N 0.618 120.949 120.500 -0.282 0.000 2.225 115 R HA 0.186 4.544 4.340 0.030 0.000 0.194 115 R C 0.262 176.515 176.300 -0.079 0.000 0.949 115 R CA 0.053 56.070 56.100 -0.138 0.000 1.088 115 R CB 0.054 30.294 30.300 -0.100 0.000 1.106 115 R HN 0.251 nan 8.270 nan 0.000 0.566 116 N N 1.208 119.862 118.700 -0.077 0.000 2.626 116 N HA 0.018 4.776 4.740 0.030 0.000 0.242 116 N C -0.037 175.495 175.510 0.036 0.000 1.005 116 N CA -0.183 52.859 53.050 -0.012 0.000 0.905 116 N CB 0.859 39.339 38.487 -0.013 0.000 1.128 116 N HN -0.095 nan 8.380 nan 0.000 0.512 117 N N 1.868 120.613 118.700 0.076 0.000 2.313 117 N HA -0.241 4.517 4.740 0.030 0.000 0.196 117 N C 0.638 176.273 175.510 0.208 0.000 0.995 117 N CA 2.604 55.758 53.050 0.173 0.000 0.899 117 N CB 0.224 38.816 38.487 0.175 0.000 0.977 117 N HN 0.681 nan 8.380 nan 0.000 0.451 118 T N -4.906 109.731 114.554 0.138 0.000 3.058 118 T HA 0.170 4.538 4.350 0.030 0.000 0.278 118 T C 0.290 175.027 174.700 0.063 0.000 0.974 118 T CA -0.569 61.601 62.100 0.117 0.000 0.893 118 T CB 0.137 69.059 68.868 0.090 0.000 1.138 118 T HN 0.028 nan 8.240 nan 0.000 0.529 119 K N 2.234 122.672 120.400 0.063 0.000 2.349 119 K HA 0.166 4.504 4.320 0.030 0.000 0.288 119 K C -0.432 176.168 176.600 0.001 0.000 1.058 119 K CA 0.027 56.322 56.287 0.014 0.000 0.953 119 K CB -0.048 32.455 32.500 0.004 0.000 0.997 119 K HN 0.219 nan 8.250 nan 0.000 0.477 120 N N 1.995 120.583 118.700 -0.188 0.000 2.727 120 N HA -0.244 4.514 4.740 0.030 0.000 0.249 120 N C -1.093 174.230 175.510 -0.311 0.000 1.048 120 N CA 0.884 53.695 53.050 -0.399 0.000 0.714 120 N CB -1.021 37.435 38.487 -0.051 0.000 0.959 120 N HN 0.564 nan 8.380 nan 0.000 0.544 121 I N -1.454 118.896 120.570 -0.366 0.000 2.722 121 I HA 0.286 4.474 4.170 0.030 0.000 0.295 121 I C 1.105 177.191 176.117 -0.052 0.000 1.161 121 I CA -0.968 60.246 61.300 -0.143 0.000 1.032 121 I CB 1.507 39.450 38.000 -0.094 0.000 1.244 121 I HN -0.161 nan 8.210 nan 0.000 0.421 122 V N 6.213 126.155 119.914 0.046 0.000 2.287 122 V HA -0.193 3.945 4.120 0.030 0.000 0.248 122 V C 0.101 176.071 176.094 -0.207 0.000 1.053 122 V CA 1.678 63.970 62.300 -0.014 0.000 1.027 122 V CB -0.853 30.962 31.823 -0.012 0.000 0.646 122 V HN 0.612 nan 8.190 nan 0.000 0.447 123 Y N -1.796 118.627 120.300 0.206 0.000 2.570 123 Y HA 0.527 5.096 4.550 0.031 0.000 0.345 123 Y C -2.463 173.580 175.900 0.238 0.000 1.014 123 Y CA -3.166 55.014 58.100 0.133 0.000 1.063 123 Y CB 1.015 39.439 38.460 -0.061 0.000 1.272 123 Y HN -0.065 nan 8.280 nan 0.000 0.477 124 P HA -0.069 nan 4.420 nan 0.000 0.264 124 P C 0.588 178.138 177.300 0.416 0.000 1.183 124 P CA 0.449 63.726 63.100 0.295 0.000 0.763 124 P CB 0.313 32.131 31.700 0.196 0.000 0.807 125 F N 4.487 124.607 119.950 0.285 0.000 2.115 125 F HA -0.305 4.239 4.527 0.028 0.000 0.300 125 F C 1.584 177.599 175.800 0.357 0.000 1.092 125 F CA 2.510 60.717 58.000 0.344 0.000 1.245 125 F CB -0.529 38.645 39.000 0.291 0.000 0.995 125 F HN 0.372 nan 8.300 nan 0.000 0.481 126 D N -0.906 119.661 120.400 0.279 0.000 2.350 126 D HA -0.199 4.459 4.640 0.030 0.000 0.216 126 D C 1.621 177.928 176.300 0.012 0.000 0.968 126 D CA 1.089 55.159 54.000 0.117 0.000 0.894 126 D CB -0.924 39.962 40.800 0.142 0.000 0.909 126 D HN 0.490 nan 8.370 nan 0.000 0.520 127 Q N -1.188 118.607 119.800 -0.008 0.000 2.451 127 Q HA 0.041 4.399 4.340 0.030 0.000 0.206 127 Q C -0.364 175.428 176.000 -0.346 0.000 0.947 127 Q CA 0.194 55.879 55.803 -0.197 0.000 0.937 127 Q CB 0.142 28.700 28.738 -0.300 0.000 1.025 127 Q HN 0.425 nan 8.270 nan 0.000 0.511 128 Y N 0.100 120.268 120.300 -0.219 0.000 2.334 128 Y HA 0.155 4.725 4.550 0.033 0.000 0.328 128 Y C 1.091 176.813 175.900 -0.296 0.000 1.130 128 Y CA -0.626 57.283 58.100 -0.318 0.000 1.163 128 Y CB 0.781 38.969 38.460 -0.455 0.000 1.207 128 Y HN 0.005 nan 8.280 nan 0.000 0.471 129 I N -0.811 119.674 120.570 -0.143 0.000 4.227 129 I HA 0.720 4.909 4.170 0.030 0.000 0.334 129 I C 0.260 176.337 176.117 -0.067 0.000 1.341 129 I CA -0.098 61.154 61.300 -0.081 0.000 1.123 129 I CB 0.573 38.542 38.000 -0.053 0.000 1.097 129 I HN 0.400 nan 8.210 nan 0.000 0.399 130 A N 0.696 123.378 122.820 -0.231 0.000 2.574 130 A HA 0.706 5.044 4.320 0.030 0.000 0.297 130 A C -1.487 175.790 177.584 -0.512 0.000 1.062 130 A CA -0.371 51.536 52.037 -0.216 0.000 0.686 130 A CB 0.960 19.800 19.000 -0.267 0.000 1.285 130 A HN 0.339 nan 8.150 nan 0.000 0.403 131 H N 1.387 120.466 119.070 0.014 0.000 2.991 131 H HA 0.294 4.868 4.556 0.029 0.000 0.304 131 H C -1.464 174.017 175.328 0.254 0.000 1.040 131 H CA -0.259 55.847 56.048 0.096 0.000 1.410 131 H CB 0.771 30.686 29.762 0.254 0.000 1.529 131 H HN 0.674 nan 8.280 nan 0.000 0.509 132 W N 2.983 124.367 121.300 0.140 0.000 2.516 132 W HA 0.427 5.103 4.660 0.027 0.000 0.343 132 W C -0.001 176.566 176.519 0.079 0.000 1.094 132 W CA -0.831 56.558 57.345 0.074 0.000 1.250 132 W CB 1.030 30.493 29.460 0.005 0.000 1.308 132 W HN 0.317 nan 8.180 nan 0.000 0.588 133 I N 3.648 124.381 120.570 0.272 0.000 2.436 133 I HA 0.343 4.532 4.170 0.030 0.000 0.289 133 I C -0.424 175.664 176.117 -0.048 0.000 1.010 133 I CA -1.265 60.104 61.300 0.115 0.000 1.098 133 I CB 1.386 39.432 38.000 0.077 0.000 1.266 133 I HN 0.197 nan 8.210 nan 0.000 0.434 134 I N 5.207 125.698 120.570 -0.133 0.000 2.330 134 I HA 0.449 4.637 4.170 0.030 0.000 0.289 134 I C 0.567 176.335 176.117 -0.581 0.000 1.001 134 I CA -0.265 60.822 61.300 -0.356 0.000 1.193 134 I CB 1.823 39.719 38.000 -0.174 0.000 1.345 134 I HN 0.625 nan 8.210 nan 0.000 0.461 135 G N 5.572 113.613 108.800 -1.265 0.000 2.415 135 G HA2 0.599 4.577 3.960 0.030 0.000 0.327 135 G HA3 0.599 4.577 3.960 0.030 0.000 0.327 135 G C -1.552 172.774 174.900 -0.956 0.000 1.182 135 G CA -0.269 44.065 45.100 -1.276 0.000 0.924 135 G HN 0.368 nan 8.290 nan 0.000 0.470 136 Y N 0.693 120.810 120.300 -0.305 0.000 2.393 136 Y HA 0.527 5.097 4.550 0.033 0.000 0.341 136 Y C 0.037 175.908 175.900 -0.047 0.000 0.988 136 Y CA -0.676 57.247 58.100 -0.294 0.000 1.078 136 Y CB 2.786 40.872 38.460 -0.623 0.000 1.203 136 Y HN 0.352 nan 8.280 nan 0.000 0.453 137 V N 4.414 124.367 119.914 0.064 0.000 2.531 137 V HA 0.440 4.578 4.120 0.030 0.000 0.301 137 V C -1.164 174.941 176.094 0.018 0.000 1.034 137 V CA -1.141 61.170 62.300 0.018 0.000 0.865 137 V CB 0.875 32.701 31.823 0.005 0.000 0.995 137 V HN 0.652 nan 8.190 nan 0.000 0.424 138 Y N 0.928 121.245 120.300 0.029 0.000 2.536 138 Y HA 0.831 5.394 4.550 0.022 0.000 0.347 138 Y C -0.121 175.865 175.900 0.145 0.000 1.000 138 Y CA -1.129 57.013 58.100 0.071 0.000 1.051 138 Y CB 1.589 40.118 38.460 0.114 0.000 1.259 138 Y HN 0.414 nan 8.280 nan 0.000 0.468 139 T N 4.345 119.058 114.554 0.266 0.000 2.744 139 T HA 0.383 4.751 4.350 0.030 0.000 0.291 139 T C 0.159 175.041 174.700 0.303 0.000 0.957 139 T CA -0.753 61.466 62.100 0.198 0.000 1.002 139 T CB 0.282 69.233 68.868 0.139 0.000 0.919 139 T HN 0.551 nan 8.240 nan 0.000 0.468 140 R N 1.612 122.265 120.500 0.255 0.000 2.801 140 R HA 0.365 4.723 4.340 0.030 0.000 0.273 140 R C 0.004 176.386 176.300 0.135 0.000 1.080 140 R CA -0.438 55.792 56.100 0.217 0.000 1.197 140 R CB 0.403 30.741 30.300 0.065 0.000 1.109 140 R HN 0.352 nan 8.270 nan 0.000 0.535 141 V N 1.093 121.062 119.914 0.091 0.000 2.837 141 V HA 0.138 4.276 4.120 0.030 0.000 0.310 141 V C 1.178 177.290 176.094 0.031 0.000 1.059 141 V CA 0.179 62.509 62.300 0.049 0.000 1.004 141 V CB 1.506 33.340 31.823 0.018 0.000 1.045 141 V HN 0.996 nan 8.190 nan 0.000 0.465 142 A N 2.084 124.918 122.820 0.023 0.000 1.933 142 A HA -0.085 4.253 4.320 0.030 0.000 0.218 142 A C 1.539 179.129 177.584 0.010 0.000 1.175 142 A CA 1.860 53.907 52.037 0.018 0.000 0.628 142 A CB -0.437 18.573 19.000 0.016 0.000 0.814 142 A HN 0.768 nan 8.150 nan 0.000 0.444 143 T N -0.294 114.263 114.554 0.006 0.000 2.834 143 T HA 0.228 4.596 4.350 0.030 0.000 0.298 143 T C 0.905 175.605 174.700 0.001 0.000 0.966 143 T CA -0.213 61.888 62.100 0.003 0.000 1.141 143 T CB 0.144 69.012 68.868 0.000 0.000 0.905 143 T HN 0.415 nan 8.240 nan 0.000 0.535 144 R N 2.920 123.420 120.500 0.000 0.000 2.310 144 R HA 0.138 4.497 4.340 0.030 0.000 0.202 144 R C 0.134 176.433 176.300 -0.001 0.000 0.933 144 R CA 0.420 56.519 56.100 -0.003 0.000 1.054 144 R CB 0.300 30.599 30.300 -0.002 0.000 0.985 144 R HN 0.471 nan 8.270 nan 0.000 0.489 145 K N 0.746 121.147 120.400 0.002 0.000 2.389 145 K HA 0.266 4.604 4.320 0.030 0.000 0.261 145 K C -0.614 175.990 176.600 0.007 0.000 1.014 145 K CA -0.247 56.042 56.287 0.004 0.000 0.920 145 K CB 2.144 34.647 32.500 0.005 0.000 1.149 145 K HN -0.123 nan 8.250 nan 0.000 0.444 146 S N 0.711 116.416 115.700 0.009 0.000 2.624 146 S HA 0.130 4.619 4.470 0.030 0.000 0.263 146 S C 0.196 174.814 174.600 0.030 0.000 1.287 146 S CA -0.700 57.509 58.200 0.015 0.000 0.990 146 S CB 1.299 64.507 63.200 0.014 0.000 0.950 146 S HN 0.541 nan 8.310 nan 0.000 0.561 147 S N -0.134 115.597 115.700 0.052 0.000 2.565 147 S HA 0.289 4.777 4.470 0.030 0.000 0.276 147 S C -0.122 174.519 174.600 0.069 0.000 1.326 147 S CA -0.527 57.721 58.200 0.080 0.000 1.045 147 S CB -0.225 63.078 63.200 0.172 0.000 0.918 147 S HN 0.503 nan 8.310 nan 0.000 0.505 148 L N 4.819 126.062 121.223 0.034 0.000 3.154 148 L HA 0.401 4.759 4.340 0.030 0.000 0.266 148 L C 0.172 177.031 176.870 -0.019 0.000 1.300 148 L CA -0.194 54.658 54.840 0.020 0.000 1.028 148 L CB -0.204 41.862 42.059 0.012 0.000 1.412 148 L HN 0.650 nan 8.230 nan 0.000 0.564 149 K N -2.068 118.293 120.400 -0.064 0.000 2.466 149 K HA 0.792 5.130 4.320 0.030 0.000 0.260 149 K C -0.400 176.037 176.600 -0.272 0.000 1.011 149 K CA -0.765 55.412 56.287 -0.183 0.000 0.871 149 K CB 1.568 33.904 32.500 -0.273 0.000 1.404 149 K HN -0.080 nan 8.250 nan 0.000 0.450 150 T N -1.614 112.728 114.554 -0.354 0.000 2.912 150 T HA 0.490 4.858 4.350 0.030 0.000 0.280 150 T C -0.648 173.751 174.700 -0.501 0.000 0.989 150 T CA -0.402 61.473 62.100 -0.374 0.000 0.995 150 T CB 0.309 68.897 68.868 -0.468 0.000 1.077 150 T HN 0.491 nan 8.240 nan 0.000 0.531 151 Y N 0.031 120.227 120.300 -0.173 0.000 2.638 151 Y HA 0.554 5.121 4.550 0.029 0.000 0.339 151 Y C 0.118 175.955 175.900 -0.105 0.000 1.084 151 Y CA -1.206 56.829 58.100 -0.107 0.000 1.068 151 Y CB 1.893 40.309 38.460 -0.073 0.000 1.294 151 Y HN 1.021 nan 8.280 nan 0.000 0.480 152 N N -1.194 117.568 118.700 0.103 0.000 2.381 152 N HA 0.406 5.164 4.740 0.030 0.000 0.294 152 N C 0.038 175.579 175.510 0.051 0.000 1.216 152 N CA -0.823 52.252 53.050 0.041 0.000 0.803 152 N CB 1.064 39.556 38.487 0.009 0.000 1.372 152 N HN 0.585 nan 8.380 nan 0.000 0.500 153 I N -0.386 120.203 120.570 0.030 0.000 2.290 153 I HA -0.369 3.819 4.170 0.030 0.000 0.253 153 I C 1.239 177.370 176.117 0.023 0.000 1.112 153 I CA 1.219 62.534 61.300 0.025 0.000 1.377 153 I CB -0.535 37.477 38.000 0.019 0.000 1.060 153 I HN 0.565 nan 8.210 nan 0.000 0.428 154 N N 0.978 119.694 118.700 0.026 0.000 2.270 154 N HA -0.128 4.630 4.740 0.030 0.000 0.181 154 N C 1.149 176.675 175.510 0.027 0.000 1.016 154 N CA 1.057 54.121 53.050 0.023 0.000 0.870 154 N CB -0.154 38.346 38.487 0.021 0.000 0.979 154 N HN 0.567 nan 8.380 nan 0.000 0.431 155 E N 0.758 120.986 120.200 0.047 0.000 2.403 155 E HA 0.141 4.509 4.350 0.030 0.000 0.188 155 E C 1.472 178.059 176.600 -0.021 0.000 1.056 155 E CA -0.270 56.163 56.400 0.056 0.000 0.892 155 E CB 0.072 29.881 29.700 0.181 0.000 1.049 155 E HN 0.266 nan 8.360 nan 0.000 0.465 156 L N 0.799 122.004 121.223 -0.030 0.000 2.089 156 L HA -0.284 4.074 4.340 0.030 0.000 0.213 156 L C 1.833 178.646 176.870 -0.095 0.000 1.079 156 L CA 1.516 56.315 54.840 -0.069 0.000 0.758 156 L CB -0.393 41.651 42.059 -0.025 0.000 0.891 156 L HN 0.321 nan 8.230 nan 0.000 0.433 157 N N -0.716 117.948 118.700 -0.059 0.000 2.512 157 N HA -0.139 4.620 4.740 0.030 0.000 0.183 157 N C 1.062 176.525 175.510 -0.079 0.000 1.073 157 N CA 0.447 53.462 53.050 -0.057 0.000 0.911 157 N CB 0.170 38.641 38.487 -0.027 0.000 0.964 157 N HN 0.449 nan 8.380 nan 0.000 0.447 158 E N 0.275 120.416 120.200 -0.099 0.000 2.481 158 E HA 0.146 4.514 4.350 0.030 0.000 0.198 158 E C -0.141 176.323 176.600 -0.227 0.000 1.027 158 E CA -0.074 56.272 56.400 -0.090 0.000 0.900 158 E CB 0.651 30.361 29.700 0.016 0.000 0.993 158 E HN 0.311 nan 8.360 nan 0.000 0.482 159 I N 4.396 124.715 120.570 -0.419 0.000 2.396 159 I HA 0.109 4.297 4.170 0.030 0.000 0.289 159 I C -1.911 174.019 176.117 -0.312 0.000 1.056 159 I CA -1.981 58.941 61.300 -0.630 0.000 1.365 159 I CB 0.329 37.906 38.000 -0.705 0.000 1.407 159 I HN -0.171 nan 8.210 nan 0.000 0.509 160 P HA 0.163 nan 4.420 nan 0.000 0.271 160 P C -1.059 176.135 177.300 -0.175 0.000 1.216 160 P CA -0.358 62.656 63.100 -0.144 0.000 0.771 160 P CB 0.808 32.466 31.700 -0.069 0.000 0.864 161 K N 3.954 124.218 120.400 -0.226 0.000 2.156 161 K HA 0.278 4.616 4.320 0.030 0.000 0.271 161 K C -1.355 175.076 176.600 -0.282 0.000 0.995 161 K CA -1.633 54.444 56.287 -0.351 0.000 0.890 161 K CB 1.116 33.249 32.500 -0.612 0.000 1.073 161 K HN 0.355 nan 8.250 nan 0.000 0.454 162 P HA -0.064 nan 4.420 nan 0.000 0.245 162 P C -1.095 176.241 177.300 0.061 0.000 1.212 162 P CA 0.565 63.637 63.100 -0.047 0.000 0.774 162 P CB 0.014 31.712 31.700 -0.004 0.000 0.999 163 Y N -3.274 117.022 120.300 -0.008 0.000 2.524 163 Y HA 0.568 5.137 4.550 0.032 0.000 0.347 163 Y C 1.041 176.983 175.900 0.069 0.000 1.005 163 Y CA -1.359 56.785 58.100 0.074 0.000 1.025 163 Y CB 1.220 39.730 38.460 0.083 0.000 1.275 163 Y HN -0.428 nan 8.280 nan 0.000 0.460 164 K N 1.409 121.947 120.400 0.230 0.000 2.276 164 K HA 0.461 4.800 4.320 0.030 0.000 0.198 164 K C 0.089 176.793 176.600 0.174 0.000 1.052 164 K CA 0.697 57.057 56.287 0.123 0.000 0.984 164 K CB 0.235 32.792 32.500 0.096 0.000 0.836 164 K HN 1.075 nan 8.250 nan 0.000 0.490 165 G N 0.231 109.193 108.800 0.269 0.000 2.742 165 G HA2 0.476 4.454 3.960 0.030 0.000 0.296 165 G HA3 0.476 4.454 3.960 0.030 0.000 0.296 165 G C -1.868 173.154 174.900 0.203 0.000 1.436 165 G CA -0.570 44.650 45.100 0.200 0.000 0.928 165 G HN -0.043 nan 8.290 nan 0.000 0.520 166 V N 0.781 120.766 119.914 0.119 0.000 2.709 166 V HA 0.659 4.798 4.120 0.030 0.000 0.308 166 V C -0.356 175.708 176.094 -0.050 0.000 1.062 166 V CA -0.959 61.354 62.300 0.021 0.000 0.901 166 V CB 2.032 33.816 31.823 -0.065 0.000 1.003 166 V HN 0.768 nan 8.190 nan 0.000 0.425 167 K N 2.145 122.469 120.400 -0.126 0.000 2.375 167 K HA 0.860 5.198 4.320 0.030 0.000 0.249 167 K C -1.534 174.981 176.600 -0.142 0.000 0.942 167 K CA -0.760 55.397 56.287 -0.217 0.000 0.806 167 K CB 2.913 35.008 32.500 -0.675 0.000 1.227 167 K HN 0.433 nan 8.250 nan 0.000 0.430 168 V N 3.526 123.419 119.914 -0.035 0.000 3.007 168 V HA 0.797 4.935 4.120 0.030 0.000 0.311 168 V C -1.954 174.186 176.094 0.076 0.000 1.120 168 V CA -0.588 61.539 62.300 -0.288 0.000 0.980 168 V CB 1.592 33.053 31.823 -0.603 0.000 1.033 168 V HN 0.731 nan 8.190 nan 0.000 0.429 169 F N 3.748 123.605 119.950 -0.154 0.000 2.668 169 F HA 0.790 5.337 4.527 0.034 0.000 0.309 169 F C -1.779 173.866 175.800 -0.258 0.000 1.117 169 F CA -1.252 56.671 58.000 -0.128 0.000 0.951 169 F CB 1.625 40.587 39.000 -0.064 0.000 1.323 169 F HN 0.576 nan 8.300 nan 0.000 0.451 170 L N 2.570 123.800 121.223 0.011 0.000 2.362 170 L HA 0.803 5.161 4.340 0.030 0.000 0.275 170 L C -1.251 175.615 176.870 -0.006 0.000 0.998 170 L CA -0.374 54.403 54.840 -0.105 0.000 0.820 170 L CB 1.779 43.658 42.059 -0.300 0.000 1.270 170 L HN 0.938 nan 8.230 nan 0.000 0.415 171 Q N 2.101 121.920 119.800 0.032 0.000 2.522 171 Q HA 0.350 4.708 4.340 0.030 0.000 0.285 171 Q C -1.823 174.177 176.000 0.000 0.000 0.982 171 Q CA -0.577 55.201 55.803 -0.041 0.000 0.805 171 Q CB 2.000 30.731 28.738 -0.011 0.000 1.457 171 Q HN 0.690 nan 8.270 nan 0.000 0.394 172 D N 1.651 122.013 120.400 -0.064 0.000 2.414 172 D HA 0.092 4.750 4.640 0.030 0.000 0.242 172 D C 0.599 176.866 176.300 -0.054 0.000 1.129 172 D CA 0.037 54.074 54.000 0.062 0.000 0.885 172 D CB 0.925 41.701 40.800 -0.040 0.000 1.198 172 D HN 0.474 nan 8.370 nan 0.000 0.437 173 K N 2.861 123.312 120.400 0.086 0.000 2.032 173 K HA -0.154 4.184 4.320 0.030 0.000 0.209 173 K C 1.928 178.339 176.600 -0.315 0.000 1.048 173 K CA 1.271 57.546 56.287 -0.020 0.000 0.927 173 K CB -0.124 32.436 32.500 0.100 0.000 0.712 173 K HN 0.801 nan 8.250 nan 0.000 0.441 174 W N 0.771 121.738 121.300 -0.555 0.000 2.342 174 W HA -0.152 4.526 4.660 0.029 0.000 0.297 174 W C 1.318 177.638 176.519 -0.332 0.000 1.213 174 W CA 0.616 57.393 57.345 -0.947 0.000 1.251 174 W CB -0.941 28.148 29.460 -0.618 0.000 1.136 174 W HN -0.141 nan 8.180 nan 0.000 0.526 175 V N 3.229 122.502 119.914 -1.068 0.000 2.490 175 V HA -0.291 3.847 4.120 0.030 0.000 0.250 175 V C 2.335 178.177 176.094 -0.420 0.000 1.061 175 V CA 2.372 64.069 62.300 -1.004 0.000 1.064 175 V CB -0.766 30.445 31.823 -1.019 0.000 0.670 175 V HN 0.427 nan 8.190 nan 0.000 0.461 176 I N -2.111 118.294 120.570 -0.276 0.000 4.018 176 I HA 0.543 4.731 4.170 0.030 0.000 0.337 176 I C 0.978 177.107 176.117 0.020 0.000 1.327 176 I CA -0.251 60.962 61.300 -0.145 0.000 1.100 176 I CB -0.116 37.873 38.000 -0.018 0.000 1.025 176 I HN 0.049 nan 8.210 nan 0.000 0.396 177 A N 1.585 124.451 122.820 0.077 0.000 2.425 177 A HA 0.656 4.994 4.320 0.030 0.000 0.242 177 A C 0.605 178.438 177.584 0.416 0.000 1.077 177 A CA 0.415 52.630 52.037 0.296 0.000 0.781 177 A CB -0.010 19.238 19.000 0.415 0.000 1.020 177 A HN 0.502 nan 8.150 nan 0.000 0.494 178 G N -0.661 108.398 108.800 0.431 0.000 2.938 178 G HA2 0.497 4.475 3.960 0.030 0.000 0.258 178 G HA3 0.497 4.475 3.960 0.030 0.000 0.258 178 G C -0.142 174.979 174.900 0.369 0.000 1.356 178 G CA 0.320 45.575 45.100 0.259 0.000 1.052 178 G HN 0.699 nan 8.290 nan 0.000 0.550 179 D N -1.541 118.905 120.400 0.077 0.000 2.433 179 D HA 0.120 4.778 4.640 0.030 0.000 0.211 179 D C 0.490 176.919 176.300 0.213 0.000 1.114 179 D CA -0.044 53.895 54.000 -0.102 0.000 0.837 179 D CB 0.179 40.733 40.800 -0.409 0.000 0.984 179 D HN 0.172 nan 8.370 nan 0.000 0.505 180 L N 0.995 122.410 121.223 0.320 0.000 2.329 180 L HA 0.662 5.021 4.340 0.030 0.000 0.279 180 L C 0.394 177.514 176.870 0.417 0.000 1.014 180 L CA -1.453 53.585 54.840 0.329 0.000 0.814 180 L CB 1.875 44.055 42.059 0.202 0.000 1.257 180 L HN -0.087 nan 8.230 nan 0.000 0.424 181 A N 1.708 124.771 122.820 0.405 0.000 2.531 181 A HA 0.332 4.670 4.320 0.030 0.000 0.236 181 A C 1.189 178.894 177.584 0.202 0.000 1.062 181 A CA 0.484 52.716 52.037 0.324 0.000 0.760 181 A CB 0.364 19.616 19.000 0.421 0.000 0.995 181 A HN 0.987 nan 8.150 nan 0.000 0.501 182 G N 0.287 109.162 108.800 0.124 0.000 2.603 182 G HA2 0.331 4.309 3.960 0.030 0.000 0.214 182 G HA3 0.331 4.309 3.960 0.030 0.000 0.214 182 G C 0.577 175.530 174.900 0.089 0.000 1.140 182 G CA 1.075 46.231 45.100 0.093 0.000 0.800 182 G HN 1.617 nan 8.290 nan 0.000 0.533 183 S N -2.391 113.372 115.700 0.105 0.000 2.570 183 S HA 0.650 5.138 4.470 0.030 0.000 0.270 183 S C 0.621 175.287 174.600 0.111 0.000 1.149 183 S CA 0.103 58.354 58.200 0.084 0.000 0.837 183 S CB 1.444 64.673 63.200 0.049 0.000 1.124 183 S HN 0.296 nan 8.310 nan 0.000 0.465 184 G N 1.803 110.655 108.800 0.087 0.000 2.655 184 G HA2 0.023 4.001 3.960 0.030 0.000 0.217 184 G HA3 0.023 4.001 3.960 0.030 0.000 0.217 184 G C 1.064 175.998 174.900 0.057 0.000 1.279 184 G CA 0.593 45.749 45.100 0.093 0.000 0.870 184 G HN 0.841 nan 8.290 nan 0.000 0.560 185 N N 1.185 119.904 118.700 0.031 0.000 2.443 185 N HA -0.083 4.675 4.740 0.030 0.000 0.184 185 N C 1.559 177.056 175.510 -0.022 0.000 1.037 185 N CA 1.935 54.990 53.050 0.007 0.000 0.896 185 N CB -0.915 37.577 38.487 0.008 0.000 0.959 185 N HN 0.384 nan 8.380 nan 0.000 0.442 186 T N -3.933 110.605 114.554 -0.025 0.000 3.145 186 T HA 0.090 4.458 4.350 0.030 0.000 0.255 186 T C 0.316 174.932 174.700 -0.139 0.000 1.039 186 T CA 0.076 62.139 62.100 -0.062 0.000 0.928 186 T CB -1.246 67.605 68.868 -0.029 0.000 1.029 186 T HN 0.346 nan 8.240 nan 0.000 0.554 187 T N 0.699 115.155 114.554 -0.163 0.000 3.398 187 T HA -0.253 4.116 4.350 0.030 0.000 0.408 187 T C -0.145 174.258 174.700 -0.496 0.000 0.769 187 T CA 0.392 62.247 62.100 -0.408 0.000 2.018 187 T CB -2.467 65.931 68.868 -0.783 0.000 1.703 187 T HN 0.694 nan 8.240 nan 0.000 0.639 188 N N 0.216 118.849 118.700 -0.112 0.000 2.487 188 N HA 0.487 5.245 4.740 0.030 0.000 0.292 188 N C 0.453 175.945 175.510 -0.030 0.000 1.108 188 N CA -0.873 52.128 53.050 -0.082 0.000 0.956 188 N CB 0.934 39.401 38.487 -0.032 0.000 1.176 188 N HN 0.427 nan 8.380 nan 0.000 0.484 189 I N 0.987 121.401 120.570 -0.261 0.000 2.588 189 I HA 0.096 4.284 4.170 0.030 0.000 0.283 189 I C 1.231 177.162 176.117 -0.310 0.000 1.119 189 I CA -0.079 60.763 61.300 -0.764 0.000 1.419 189 I CB 0.761 38.228 38.000 -0.888 0.000 1.394 189 I HN 0.447 nan 8.210 nan 0.000 0.562 190 G N 3.830 112.519 108.800 -0.184 0.000 2.437 190 G HA2 0.516 4.494 3.960 0.030 0.000 0.319 190 G HA3 0.516 4.494 3.960 0.030 0.000 0.319 190 G C -0.306 174.690 174.900 0.159 0.000 1.158 190 G CA -0.424 44.723 45.100 0.077 0.000 0.899 190 G HN 0.667 nan 8.290 nan 0.000 0.502 191 S N 0.202 116.043 115.700 0.236 0.000 2.719 191 S HA 0.638 5.127 4.470 0.030 0.000 0.285 191 S C 0.703 175.456 174.600 0.255 0.000 1.137 191 S CA -0.758 57.620 58.200 0.297 0.000 1.012 191 S CB 0.756 64.256 63.200 0.501 0.000 1.134 191 S HN 1.010 nan 8.310 nan 0.000 0.544 192 I N -0.897 119.771 120.570 0.163 0.000 2.938 192 I HA 0.319 4.507 4.170 0.030 0.000 0.285 192 I C -0.041 176.173 176.117 0.163 0.000 1.182 192 I CA -0.291 61.032 61.300 0.037 0.000 1.388 192 I CB 0.049 37.921 38.000 -0.214 0.000 1.390 192 I HN 0.801 nan 8.210 nan 0.000 0.600 193 H N 4.359 123.431 119.070 0.003 0.000 2.700 193 H HA 0.767 5.340 4.556 0.029 0.000 0.269 193 H C -0.648 174.644 175.328 -0.061 0.000 1.222 193 H CA -0.015 56.046 56.048 0.022 0.000 1.254 193 H CB 0.272 30.030 29.762 -0.007 0.000 1.413 193 H HN 0.886 nan 8.280 nan 0.000 0.507 194 A N 3.777 126.482 122.820 -0.192 0.000 2.524 194 A HA 0.451 4.789 4.320 0.030 0.000 0.289 194 A C -1.005 176.490 177.584 -0.147 0.000 1.248 194 A CA -0.855 51.006 52.037 -0.294 0.000 0.712 194 A CB 1.034 19.824 19.000 -0.350 0.000 1.312 194 A HN 0.698 nan 8.150 nan 0.000 0.441 195 H N -0.407 118.678 119.070 0.025 0.000 2.551 195 H HA 0.193 4.768 4.556 0.031 0.000 0.358 195 H C 0.724 176.213 175.328 0.268 0.000 1.151 195 H CA 0.484 56.599 56.048 0.112 0.000 1.374 195 H CB 0.703 30.491 29.762 0.043 0.000 1.473 195 H HN 0.776 nan 8.280 nan 0.000 0.574 196 Y N 2.764 123.241 120.300 0.296 0.000 2.096 196 Y HA -0.371 4.196 4.550 0.029 0.000 0.278 196 Y C 2.485 178.494 175.900 0.181 0.000 1.192 196 Y CA 2.469 60.716 58.100 0.245 0.000 1.143 196 Y CB -0.058 38.492 38.460 0.150 0.000 0.963 196 Y HN 0.622 nan 8.280 nan 0.000 0.505 197 K N -0.107 120.294 120.400 0.001 0.000 2.089 197 K HA -0.258 4.080 4.320 0.030 0.000 0.210 197 K C 1.607 178.086 176.600 -0.202 0.000 1.048 197 K CA 2.210 58.408 56.287 -0.148 0.000 0.926 197 K CB -0.338 32.148 32.500 -0.024 0.000 0.714 197 K HN 0.398 nan 8.250 nan 0.000 0.448 198 D N -0.305 120.012 120.400 -0.138 0.000 2.178 198 D HA -0.131 4.527 4.640 0.030 0.000 0.202 198 D C 1.666 177.711 176.300 -0.426 0.000 0.974 198 D CA 1.034 54.876 54.000 -0.264 0.000 0.841 198 D CB -0.229 40.396 40.800 -0.293 0.000 0.953 198 D HN 0.240 nan 8.370 nan 0.000 0.478 199 F N 0.440 120.106 119.950 -0.473 0.000 2.206 199 F HA -0.108 4.439 4.527 0.034 0.000 0.298 199 F C 2.455 177.789 175.800 -0.778 0.000 1.090 199 F CA 0.419 57.976 58.000 -0.739 0.000 1.323 199 F CB -0.574 37.682 39.000 -1.240 0.000 1.028 199 F HN -0.167 nan 8.300 nan 0.000 0.492 200 V N 0.086 119.674 119.914 -0.544 0.000 2.261 200 V HA -0.266 3.872 4.120 0.030 0.000 0.246 200 V C 1.995 177.928 176.094 -0.270 0.000 1.047 200 V CA 2.036 64.097 62.300 -0.397 0.000 1.015 200 V CB -0.694 30.883 31.823 -0.410 0.000 0.642 200 V HN 0.304 nan 8.190 nan 0.000 0.446 201 E N 0.211 120.258 120.200 -0.254 0.000 2.338 201 E HA 0.067 4.435 4.350 0.030 0.000 0.197 201 E C 1.515 177.988 176.600 -0.212 0.000 1.007 201 E CA 0.610 56.894 56.400 -0.194 0.000 0.849 201 E CB -0.184 29.419 29.700 -0.162 0.000 0.774 201 E HN 0.707 nan 8.360 nan 0.000 0.506 202 G N 2.347 110.980 108.800 -0.277 0.000 2.256 202 G HA2 -0.306 3.672 3.960 0.030 0.000 0.272 202 G HA3 -0.306 3.672 3.960 0.030 0.000 0.272 202 G C -0.172 174.560 174.900 -0.279 0.000 1.076 202 G CA 0.019 44.937 45.100 -0.303 0.000 0.882 202 G HN 0.145 nan 8.290 nan 0.000 0.497 203 K N 0.997 121.230 120.400 -0.277 0.000 2.142 203 K HA 0.418 4.756 4.320 0.030 0.000 0.250 203 K C 1.359 177.811 176.600 -0.247 0.000 1.148 203 K CA 0.266 56.419 56.287 -0.223 0.000 1.040 203 K CB 0.532 32.917 32.500 -0.193 0.000 1.569 203 K HN 0.382 nan 8.250 nan 0.000 0.361 204 G N 0.851 109.521 108.800 -0.217 0.000 2.531 204 G HA2 0.287 4.265 3.960 0.030 0.000 0.281 204 G HA3 0.287 4.265 3.960 0.030 0.000 0.281 204 G C 0.826 175.650 174.900 -0.126 0.000 1.382 204 G CA -0.626 44.365 45.100 -0.183 0.000 1.045 204 G HN 0.567 nan 8.290 nan 0.000 0.533 205 I N -3.862 116.626 120.570 -0.138 0.000 4.139 205 I HA 0.473 4.662 4.170 0.030 0.000 0.320 205 I C -0.250 175.737 176.117 -0.216 0.000 1.290 205 I CA -0.343 60.818 61.300 -0.231 0.000 1.253 205 I CB 0.297 38.061 38.000 -0.393 0.000 1.122 205 I HN 0.042 nan 8.210 nan 0.000 0.421 206 F N 2.868 122.892 119.950 0.123 0.000 2.389 206 F HA 0.266 4.810 4.527 0.029 0.000 0.337 206 F C 1.325 177.303 175.800 0.296 0.000 1.112 206 F CA -0.159 57.971 58.000 0.217 0.000 1.192 206 F CB 0.462 39.677 39.000 0.358 0.000 1.185 206 F HN -0.065 nan 8.300 nan 0.000 0.552 207 D N 0.027 120.677 120.400 0.418 0.000 2.289 207 D HA -0.004 4.654 4.640 0.030 0.000 0.207 207 D C 0.417 176.863 176.300 0.243 0.000 0.966 207 D CA 0.894 55.069 54.000 0.292 0.000 0.868 207 D CB 0.266 41.182 40.800 0.193 0.000 0.943 207 D HN 0.438 nan 8.370 nan 0.000 0.514 208 S N -1.702 114.073 115.700 0.125 0.000 2.611 208 S HA 0.192 4.680 4.470 0.030 0.000 0.268 208 S C 0.494 174.670 174.600 -0.705 0.000 1.156 208 S CA -0.843 57.118 58.200 -0.399 0.000 0.817 208 S CB 2.146 65.231 63.200 -0.193 0.000 1.122 208 S HN -0.097 nan 8.310 nan 0.000 0.466 209 E N 0.411 119.814 120.200 -1.327 0.000 2.150 209 E HA -0.183 4.185 4.350 0.030 0.000 0.193 209 E C 1.209 177.680 176.600 -0.215 0.000 0.985 209 E CA 1.647 57.494 56.400 -0.922 0.000 0.814 209 E CB -0.226 28.835 29.700 -1.065 0.000 0.752 209 E HN 0.710 nan 8.360 nan 0.000 0.466 210 D N 0.397 120.679 120.400 -0.198 0.000 2.144 210 D HA -0.207 4.451 4.640 0.030 0.000 0.199 210 D C 1.869 178.163 176.300 -0.010 0.000 0.984 210 D CA 1.338 55.308 54.000 -0.051 0.000 0.834 210 D CB 0.001 40.783 40.800 -0.030 0.000 0.955 210 D HN 0.295 nan 8.370 nan 0.000 0.465 211 E N -1.325 118.879 120.200 0.006 0.000 2.072 211 E HA -0.164 4.205 4.350 0.030 0.000 0.190 211 E C 1.925 178.422 176.600 -0.172 0.000 0.982 211 E CA 0.564 57.018 56.400 0.090 0.000 0.803 211 E CB -0.319 29.543 29.700 0.271 0.000 0.755 211 E HN 0.380 nan 8.360 nan 0.000 0.453 212 F N 1.447 121.068 119.950 -0.548 0.000 2.095 212 F HA -0.217 4.327 4.527 0.027 0.000 0.298 212 F C 1.770 177.358 175.800 -0.355 0.000 1.104 212 F CA 1.516 58.885 58.000 -1.052 0.000 1.232 212 F CB -0.410 38.273 39.000 -0.529 0.000 0.987 212 F HN 0.008 nan 8.300 nan 0.000 0.475 213 L N 0.095 121.022 121.223 -0.493 0.000 2.027 213 L HA -0.202 4.156 4.340 0.030 0.000 0.206 213 L C 2.299 179.021 176.870 -0.246 0.000 1.074 213 L CA 1.926 56.505 54.840 -0.434 0.000 0.745 213 L CB -0.864 41.135 42.059 -0.100 0.000 0.898 213 L HN 0.188 nan 8.230 nan 0.000 0.433 214 D N -0.981 119.352 120.400 -0.112 0.000 2.117 214 D HA -0.281 4.377 4.640 0.030 0.000 0.197 214 D C 2.053 178.308 176.300 -0.075 0.000 0.987 214 D CA 1.230 55.237 54.000 0.012 0.000 0.829 214 D CB -0.088 40.819 40.800 0.180 0.000 0.961 214 D HN 0.265 nan 8.370 nan 0.000 0.460 215 Y N -0.501 119.519 120.300 -0.467 0.000 2.053 215 Y HA -0.221 4.346 4.550 0.029 0.000 0.277 215 Y C 1.768 177.350 175.900 -0.530 0.000 1.159 215 Y CA 1.999 59.633 58.100 -0.777 0.000 1.125 215 Y CB -0.582 37.331 38.460 -0.911 0.000 0.969 215 Y HN 0.110 nan 8.280 nan 0.000 0.492 216 W N 0.093 121.257 121.300 -0.227 0.000 2.519 216 W HA 0.011 4.695 4.660 0.039 0.000 0.266 216 W C 2.331 178.700 176.519 -0.250 0.000 1.253 216 W CA 0.731 57.891 57.345 -0.308 0.000 1.274 216 W CB -0.104 29.095 29.460 -0.435 0.000 1.114 216 W HN -0.108 nan 8.180 nan 0.000 0.596 217 R N 0.012 120.484 120.500 -0.047 0.000 2.236 217 R HA -0.002 4.357 4.340 0.030 0.000 0.208 217 R C 1.012 177.308 176.300 -0.008 0.000 1.036 217 R CA 0.750 56.834 56.100 -0.026 0.000 1.001 217 R CB -0.161 30.118 30.300 -0.034 0.000 0.896 217 R HN 0.191 nan 8.270 nan 0.000 0.464 218 N N -0.722 117.949 118.700 -0.048 0.000 2.177 218 N HA -0.033 4.725 4.740 0.030 0.000 0.218 218 N C -0.809 174.519 175.510 -0.302 0.000 1.182 218 N CA -0.091 52.908 53.050 -0.085 0.000 0.882 218 N CB 0.668 39.160 38.487 0.009 0.000 1.052 218 N HN 0.090 nan 8.380 nan 0.000 0.519 219 Y N 2.713 122.706 120.300 -0.513 0.000 2.425 219 Y HA 0.016 4.584 4.550 0.031 0.000 0.331 219 Y C 0.498 176.092 175.900 -0.511 0.000 1.157 219 Y CA 0.190 57.815 58.100 -0.791 0.000 1.372 219 Y CB 0.555 38.479 38.460 -0.894 0.000 1.253 219 Y HN -0.090 nan 8.280 nan 0.000 0.536 220 E N 5.557 125.265 120.200 -0.821 0.000 2.277 220 E HA 0.177 4.546 4.350 0.030 0.000 0.274 220 E C 0.710 177.129 176.600 -0.302 0.000 1.022 220 E CA -0.429 55.700 56.400 -0.452 0.000 0.853 220 E CB 1.244 30.665 29.700 -0.466 0.000 1.086 220 E HN 0.823 nan 8.360 nan 0.000 0.397 221 R N 0.287 120.777 120.500 -0.017 0.000 2.096 221 R HA -0.057 4.301 4.340 0.030 0.000 0.235 221 R C 1.081 177.404 176.300 0.039 0.000 1.127 221 R CA 1.364 57.541 56.100 0.128 0.000 0.968 221 R CB -0.199 30.164 30.300 0.105 0.000 0.861 221 R HN 0.570 nan 8.270 nan 0.000 0.440 222 T N -2.471 112.046 114.554 -0.062 0.000 2.918 222 T HA 0.224 4.592 4.350 0.030 0.000 0.286 222 T C 1.033 175.653 174.700 -0.133 0.000 1.026 222 T CA -0.644 61.418 62.100 -0.062 0.000 1.031 222 T CB 2.026 70.866 68.868 -0.046 0.000 1.046 222 T HN 0.058 nan 8.240 nan 0.000 0.479 223 S N 0.717 116.358 115.700 -0.099 0.000 2.419 223 S HA -0.218 4.270 4.470 0.030 0.000 0.233 223 S C 1.878 176.405 174.600 -0.122 0.000 1.016 223 S CA 0.890 59.016 58.200 -0.123 0.000 0.974 223 S CB -0.668 62.492 63.200 -0.067 0.000 0.786 223 S HN 0.807 nan 8.310 nan 0.000 0.492 224 Q N 1.000 120.745 119.800 -0.092 0.000 2.096 224 Q HA -0.052 4.306 4.340 0.030 0.000 0.204 224 Q C 2.040 177.977 176.000 -0.105 0.000 0.982 224 Q CA 1.440 57.195 55.803 -0.079 0.000 0.850 224 Q CB -0.221 28.483 28.738 -0.056 0.000 0.901 224 Q HN 0.616 nan 8.270 nan 0.000 0.422 225 L N -0.331 120.811 121.223 -0.135 0.000 2.270 225 L HA -0.031 4.327 4.340 0.030 0.000 0.210 225 L C 2.472 179.190 176.870 -0.252 0.000 1.104 225 L CA 0.455 55.196 54.840 -0.165 0.000 0.804 225 L CB -0.146 41.818 42.059 -0.158 0.000 0.937 225 L HN 0.121 nan 8.230 nan 0.000 0.450 226 R N -0.200 120.110 120.500 -0.317 0.000 2.153 226 R HA -0.047 4.311 4.340 0.030 0.000 0.218 226 R C 1.708 177.826 176.300 -0.303 0.000 1.072 226 R CA 0.670 56.501 56.100 -0.448 0.000 0.990 226 R CB -0.228 29.746 30.300 -0.544 0.000 0.889 226 R HN 0.313 nan 8.270 nan 0.000 0.452 227 N N 0.893 119.480 118.700 -0.188 0.000 2.364 227 N HA -0.113 4.645 4.740 0.030 0.000 0.183 227 N C 0.329 175.791 175.510 -0.080 0.000 1.022 227 N CA 1.114 54.098 53.050 -0.111 0.000 0.883 227 N CB 0.012 38.454 38.487 -0.075 0.000 0.965 227 N HN 0.153 nan 8.380 nan 0.000 0.438 228 D N -0.666 119.676 120.400 -0.096 0.000 2.525 228 D HA 0.132 4.791 4.640 0.030 0.000 0.229 228 D C 0.808 177.085 176.300 -0.039 0.000 1.202 228 D CA 0.163 54.137 54.000 -0.043 0.000 0.828 228 D CB 0.910 41.690 40.800 -0.033 0.000 1.008 228 D HN 0.245 nan 8.370 nan 0.000 0.493 229 K N -0.439 119.884 120.400 -0.127 0.000 2.850 229 K HA 0.112 4.451 4.320 0.030 0.000 0.262 229 K C -1.171 175.338 176.600 -0.152 0.000 2.026 229 K CA -0.185 55.965 56.287 -0.229 0.000 1.108 229 K CB 1.145 33.306 32.500 -0.566 0.000 2.419 229 K HN 0.013 nan 8.250 nan 0.000 0.398 230 Y N -1.234 118.845 120.300 -0.369 0.000 2.565 230 Y HA 0.502 5.070 4.550 0.030 0.000 0.330 230 Y C -0.681 175.065 175.900 -0.258 0.000 1.150 230 Y CA -1.027 56.931 58.100 -0.237 0.000 1.055 230 Y CB 0.869 39.215 38.460 -0.190 0.000 1.337 230 Y HN 0.138 nan 8.280 nan 0.000 0.457 231 N N 1.106 119.832 118.700 0.045 0.000 2.159 231 N HA 0.095 4.853 4.740 0.030 0.000 0.217 231 N C -1.125 174.507 175.510 0.203 0.000 1.223 231 N CA 0.283 53.340 53.050 0.012 0.000 0.896 231 N CB 0.491 38.970 38.487 -0.014 0.000 1.064 231 N HN 0.914 nan 8.380 nan 0.000 0.518 232 N N -1.295 117.592 118.700 0.311 0.000 3.179 232 N HA 0.112 4.870 4.740 0.030 0.000 0.250 232 N C 0.354 176.060 175.510 0.327 0.000 1.507 232 N CA -0.686 52.531 53.050 0.278 0.000 0.883 232 N CB 0.497 39.061 38.487 0.129 0.000 1.435 232 N HN -0.285 nan 8.380 nan 0.000 0.532 233 I N 0.405 121.031 120.570 0.093 0.000 2.208 233 I HA -0.168 4.020 4.170 0.030 0.000 0.245 233 I C 1.640 177.864 176.117 0.178 0.000 1.097 233 I CA 1.758 63.094 61.300 0.060 0.000 1.363 233 I CB -0.747 37.114 38.000 -0.232 0.000 1.051 233 I HN 0.638 nan 8.210 nan 0.000 0.413 234 S N 0.385 116.148 115.700 0.105 0.000 2.359 234 S HA -0.251 4.237 4.470 0.030 0.000 0.222 234 S C 1.849 176.523 174.600 0.124 0.000 1.038 234 S CA 1.855 60.109 58.200 0.090 0.000 1.051 234 S CB -0.507 62.726 63.200 0.056 0.000 0.944 234 S HN 0.575 nan 8.310 nan 0.000 0.433 235 E N -0.338 119.957 120.200 0.158 0.000 2.204 235 E HA -0.184 4.184 4.350 0.030 0.000 0.195 235 E C 1.850 178.582 176.600 0.220 0.000 0.990 235 E CA 1.133 57.644 56.400 0.185 0.000 0.821 235 E CB -0.224 29.594 29.700 0.197 0.000 0.750 235 E HN 0.706 nan 8.360 nan 0.000 0.477 236 Y N 1.615 121.935 120.300 0.033 0.000 2.220 236 Y HA -0.102 4.467 4.550 0.032 0.000 0.291 236 Y C 2.087 178.016 175.900 0.047 0.000 1.129 236 Y CA 1.373 59.313 58.100 -0.266 0.000 1.161 236 Y CB 0.009 38.217 38.460 -0.421 0.000 0.997 236 Y HN -0.210 nan 8.280 nan 0.000 0.522 237 R N 0.230 120.699 120.500 -0.053 0.000 2.092 237 R HA -0.172 4.186 4.340 0.030 0.000 0.231 237 R C 2.248 178.525 176.300 -0.039 0.000 1.119 237 R CA 1.250 57.285 56.100 -0.109 0.000 0.970 237 R CB -0.467 29.860 30.300 0.045 0.000 0.864 237 R HN 0.420 nan 8.270 nan 0.000 0.440 238 N N 0.136 118.864 118.700 0.048 0.000 2.244 238 N HA -0.191 4.567 4.740 0.030 0.000 0.183 238 N C 1.523 177.137 175.510 0.173 0.000 1.016 238 N CA 0.962 54.075 53.050 0.106 0.000 0.866 238 N CB -0.046 38.502 38.487 0.102 0.000 0.980 238 N HN 0.290 nan 8.380 nan 0.000 0.430 239 W N 1.598 122.857 121.300 -0.069 0.000 2.402 239 W HA -0.006 4.673 4.660 0.032 0.000 0.286 239 W C 1.890 178.323 176.519 -0.144 0.000 1.221 239 W CA 0.592 57.894 57.345 -0.072 0.000 1.257 239 W CB -0.144 29.289 29.460 -0.045 0.000 1.120 239 W HN -0.044 nan 8.180 nan 0.000 0.551 240 I N 0.169 120.606 120.570 -0.222 0.000 2.202 240 I HA -0.287 3.901 4.170 0.030 0.000 0.242 240 I C 2.290 178.258 176.117 -0.248 0.000 1.091 240 I CA 1.640 62.718 61.300 -0.371 0.000 1.368 240 I CB -1.908 35.903 38.000 -0.314 0.000 1.058 240 I HN 0.131 nan 8.210 nan 0.000 0.410 241 Y N 2.520 122.698 120.300 -0.203 0.000 2.128 241 Y HA -0.257 4.311 4.550 0.030 0.000 0.284 241 Y C 2.662 178.467 175.900 -0.158 0.000 1.154 241 Y CA 1.787 59.801 58.100 -0.144 0.000 1.149 241 Y CB -0.493 37.914 38.460 -0.089 0.000 0.976 241 Y HN 0.011 nan 8.280 nan 0.000 0.505 242 R N 0.083 120.410 120.500 -0.287 0.000 2.341 242 R HA 0.041 4.400 4.340 0.030 0.000 0.213 242 R C 1.331 177.393 176.300 -0.398 0.000 1.082 242 R CA 0.938 56.826 56.100 -0.353 0.000 1.017 242 R CB -0.455 29.770 30.300 -0.125 0.000 0.860 242 R HN 0.658 nan 8.270 nan 0.000 0.473 243 G N 0.644 109.175 108.800 -0.449 0.000 2.131 243 G HA2 -0.298 3.680 3.960 0.030 0.000 0.201 243 G HA3 -0.298 3.680 3.960 0.030 0.000 0.201 243 G C -0.219 174.364 174.900 -0.529 0.000 1.000 243 G CA -0.233 44.620 45.100 -0.412 0.000 0.680 243 G HN 0.336 nan 8.290 nan 0.000 0.514 244 R N -1.293 118.658 120.500 -0.916 0.000 3.332 244 R HA -0.204 4.155 4.340 0.030 0.000 0.263 244 R C 0.589 176.420 176.300 -0.783 0.000 1.053 244 R CA 1.851 57.009 56.100 -1.571 0.000 0.705 244 R CB -1.877 27.761 30.300 -1.103 0.000 1.166 244 R HN 1.150 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.078 120.400 -0.536 0.000 2.780 245 K HA 0.000 4.338 4.320 0.030 0.000 0.191 245 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 245 K CB 0.000 32.447 32.500 -0.087 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543