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 4rve_1_C 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 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 0.000 174.545 174.600 -0.091 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 L N 1.513 122.605 121.223 -0.218 0.000 2.042 3 L HA 0.117 4.457 4.340 0.000 0.000 0.210 3 L C 2.380 179.211 176.870 -0.066 0.000 1.076 3 L CA 2.287 56.906 54.840 -0.368 0.000 0.749 3 L CB -0.651 41.290 42.059 -0.197 0.000 0.893 3 L HN 0.860 nan 8.230 nan 0.000 0.432 4 R N -0.385 120.124 120.500 0.013 0.000 2.148 4 R HA -0.124 4.217 4.340 0.000 0.000 0.227 4 R C 2.232 178.401 176.300 -0.217 0.000 1.103 4 R CA 1.403 57.361 56.100 -0.236 0.000 0.983 4 R CB -0.347 29.694 30.300 -0.432 0.000 0.874 4 R HN 0.721 nan 8.270 nan 0.000 0.451 5 S N -0.543 115.091 115.700 -0.110 0.000 2.446 5 S HA -0.029 4.442 4.470 0.000 0.000 0.225 5 S C 1.202 175.771 174.600 -0.052 0.000 1.016 5 S CA 0.731 58.876 58.200 -0.091 0.000 0.943 5 S CB 0.160 63.328 63.200 -0.054 0.000 0.786 5 S HN 0.291 nan 8.310 nan 0.000 0.508 6 D N 1.252 121.652 120.400 -0.000 0.000 2.194 6 D HA 0.074 4.714 4.640 0.000 0.000 0.204 6 D C 1.829 178.145 176.300 0.026 0.000 0.964 6 D CA 0.380 54.411 54.000 0.052 0.000 0.846 6 D CB -0.350 40.551 40.800 0.170 0.000 0.962 6 D HN 0.283 nan 8.370 nan 0.000 0.490 7 L N 1.405 122.624 121.223 -0.007 0.000 1.976 7 L HA -0.110 4.230 4.340 0.000 0.000 0.209 7 L C 2.219 179.089 176.870 -0.001 0.000 1.071 7 L CA 1.398 56.233 54.840 -0.010 0.000 0.746 7 L CB -0.848 41.185 42.059 -0.043 0.000 0.890 7 L HN -0.008 nan 8.230 nan 0.000 0.432 8 I N -0.580 119.948 120.570 -0.071 0.000 2.151 8 I HA -0.369 3.801 4.170 0.000 0.000 0.243 8 I C 2.402 178.514 176.117 -0.009 0.000 1.080 8 I CA 1.751 63.007 61.300 -0.074 0.000 1.339 8 I CB -0.736 37.070 38.000 -0.323 0.000 1.039 8 I HN 0.479 nan 8.210 nan 0.000 0.409 9 N N 0.984 119.656 118.700 -0.046 0.000 2.084 9 N HA -0.161 4.579 4.740 0.000 0.000 0.190 9 N C 1.977 177.535 175.510 0.080 0.000 1.030 9 N CA 1.675 54.727 53.050 0.004 0.000 0.849 9 N CB 0.045 38.526 38.487 -0.010 0.000 1.012 9 N HN 0.342 nan 8.380 nan 0.000 0.423 10 A N 1.866 124.727 122.820 0.068 0.000 1.883 10 A HA -0.120 4.200 4.320 0.000 0.000 0.217 10 A C 2.385 180.037 177.584 0.114 0.000 1.186 10 A CA 0.981 53.061 52.037 0.072 0.000 0.624 10 A CB -0.781 18.252 19.000 0.056 0.000 0.822 10 A HN 0.246 nan 8.150 nan 0.000 0.444 11 L N -1.395 119.925 121.223 0.162 0.000 1.943 11 L HA -0.144 4.196 4.340 0.000 0.000 0.215 11 L C 0.597 177.629 176.870 0.269 0.000 1.074 11 L CA 0.594 55.563 54.840 0.215 0.000 0.759 11 L CB -1.108 41.078 42.059 0.210 0.000 0.888 11 L HN 0.416 nan 8.230 nan 0.000 0.433 12 Y N 1.866 122.207 120.300 0.067 0.000 2.865 12 Y HA -0.104 4.446 4.550 0.000 0.000 0.338 12 Y C 0.660 176.613 175.900 0.089 0.000 1.269 12 Y CA -0.815 57.337 58.100 0.086 0.000 1.585 12 Y CB -1.485 37.015 38.460 0.067 0.000 1.224 12 Y HN 0.168 nan 8.280 nan 0.000 0.554 13 D N 2.516 123.047 120.400 0.218 0.000 2.886 13 D HA -0.204 4.436 4.640 0.000 0.000 0.164 13 D C 0.335 176.700 176.300 0.108 0.000 1.042 13 D CA 1.426 55.517 54.000 0.152 0.000 0.674 13 D CB 0.576 41.460 40.800 0.139 0.000 1.075 13 D HN 0.815 nan 8.370 nan 0.000 0.472 14 E N 0.770 121.009 120.200 0.065 0.000 2.876 14 E HA 0.021 4.371 4.350 0.000 0.000 0.286 14 E C 0.497 177.106 176.600 0.015 0.000 1.128 14 E CA -0.142 56.281 56.400 0.038 0.000 2.071 14 E CB -0.184 29.532 29.700 0.027 0.000 2.256 14 E HN 0.433 nan 8.360 nan 0.000 1.056 15 N N 0.521 119.213 118.700 -0.013 0.000 2.008 15 N HA -0.042 4.699 4.740 0.000 0.000 0.228 15 N C -0.272 175.186 175.510 -0.087 0.000 1.375 15 N CA -0.215 52.814 53.050 -0.036 0.000 0.856 15 N CB 0.099 38.565 38.487 -0.036 0.000 1.096 15 N HN 0.099 nan 8.380 nan 0.000 0.489 16 Q N 1.895 121.615 119.800 -0.133 0.000 2.256 16 Q HA 0.021 4.361 4.340 0.000 0.000 0.281 16 Q C 0.351 176.159 176.000 -0.320 0.000 1.162 16 Q CA 0.516 56.133 55.803 -0.310 0.000 0.943 16 Q CB 1.386 29.859 28.738 -0.443 0.000 1.195 16 Q HN 0.118 nan 8.270 nan 0.000 0.403 17 K N 3.924 124.144 120.400 -0.300 0.000 1.984 17 K HA -0.155 4.165 4.320 0.000 0.000 0.209 17 K C -0.419 176.154 176.600 -0.044 0.000 1.046 17 K CA 1.454 57.648 56.287 -0.154 0.000 0.934 17 K CB -0.183 32.245 32.500 -0.120 0.000 0.717 17 K HN 0.708 nan 8.250 nan 0.000 0.438 18 Y N 0.529 120.675 120.300 -0.258 0.000 3.457 18 Y HA -0.202 4.348 4.550 0.000 0.000 0.215 18 Y C -1.231 174.801 175.900 0.220 0.000 1.435 18 Y CA 0.544 58.533 58.100 -0.185 0.000 1.569 18 Y CB -1.931 36.656 38.460 0.213 0.000 1.518 18 Y HN 0.214 nan 8.280 nan 0.000 0.580 19 D N 0.255 120.767 120.400 0.187 0.000 2.336 19 D HA 0.479 5.119 4.640 0.000 0.000 0.248 19 D C -0.450 175.942 176.300 0.152 0.000 1.326 19 D CA -0.283 53.838 54.000 0.201 0.000 0.973 19 D CB 1.811 42.653 40.800 0.069 0.000 1.255 19 D HN -0.020 nan 8.370 nan 0.000 0.558 20 V N 1.252 121.293 119.914 0.212 0.000 2.617 20 V HA 0.157 4.277 4.120 0.000 0.000 0.298 20 V C 1.082 177.128 176.094 -0.079 0.000 1.048 20 V CA -0.370 61.991 62.300 0.102 0.000 0.964 20 V CB 1.852 33.742 31.823 0.111 0.000 1.004 20 V HN 0.745 nan 8.190 nan 0.000 0.466 21 C N 2.507 121.759 119.300 -0.080 0.000 2.689 21 C HA 0.718 5.178 4.460 0.000 0.000 0.336 21 C C 1.031 175.943 174.990 -0.130 0.000 1.304 21 C CA 0.187 59.123 59.018 -0.137 0.000 1.860 21 C CB -0.606 27.047 27.740 -0.145 0.000 2.405 21 C HN 1.068 nan 8.230 nan 0.000 0.557 22 G N 0.086 108.839 108.800 -0.078 0.000 2.325 22 G HA2 0.474 4.434 3.960 0.000 0.000 0.295 22 G HA3 0.474 4.434 3.960 0.000 0.000 0.295 22 G C -1.991 172.905 174.900 -0.006 0.000 1.274 22 G CA -0.615 44.458 45.100 -0.044 0.000 0.857 22 G HN 0.020 nan 8.290 nan 0.000 0.499 23 I N 0.558 121.150 120.570 0.037 0.000 2.498 23 I HA 0.635 4.805 4.170 0.000 0.000 0.301 23 I C -0.116 176.065 176.117 0.106 0.000 0.984 23 I CA -0.754 60.575 61.300 0.048 0.000 1.204 23 I CB 1.876 39.890 38.000 0.023 0.000 1.362 23 I HN 0.476 nan 8.210 nan 0.000 0.471 24 I N 4.748 125.366 120.570 0.079 0.000 2.466 24 I HA 0.357 4.527 4.170 0.000 0.000 0.289 24 I C -0.040 176.133 176.117 0.093 0.000 1.026 24 I CA -0.259 61.102 61.300 0.101 0.000 1.078 24 I CB 1.304 39.340 38.000 0.060 0.000 1.249 24 I HN 0.728 nan 8.210 nan 0.000 0.429 25 S N 5.483 121.267 115.700 0.140 0.000 2.617 25 S HA 0.412 4.882 4.470 0.000 0.000 0.269 25 S C 1.306 175.947 174.600 0.068 0.000 1.292 25 S CA 0.007 58.270 58.200 0.105 0.000 1.010 25 S CB 1.804 65.100 63.200 0.160 0.000 0.944 25 S HN 0.809 nan 8.310 nan 0.000 0.536 26 A N 1.848 124.695 122.820 0.046 0.000 1.958 26 A HA -0.189 4.131 4.320 0.000 0.000 0.221 26 A C 2.152 179.756 177.584 0.033 0.000 1.178 26 A CA 1.891 53.947 52.037 0.033 0.000 0.642 26 A CB -0.980 18.033 19.000 0.023 0.000 0.816 26 A HN 0.934 nan 8.150 nan 0.000 0.453 27 E N -1.084 119.141 120.200 0.042 0.000 2.005 27 E HA 0.010 4.360 4.350 0.000 0.000 0.198 27 E C 1.526 178.145 176.600 0.031 0.000 1.010 27 E CA 1.478 57.900 56.400 0.035 0.000 0.825 27 E CB -0.946 28.780 29.700 0.044 0.000 0.769 27 E HN 1.063 nan 8.360 nan 0.000 0.456 28 G N 0.091 108.916 108.800 0.041 0.000 3.800 28 G HA2 -0.097 3.863 3.960 0.000 0.000 0.221 28 G HA3 -0.097 3.863 3.960 0.000 0.000 0.221 28 G C -0.193 174.726 174.900 0.032 0.000 0.893 28 G CA -0.459 44.661 45.100 0.032 0.000 0.986 28 G HN 0.064 nan 8.290 nan 0.000 0.719 29 K N 0.889 121.314 120.400 0.042 0.000 2.339 29 K HA 0.469 4.789 4.320 0.000 0.000 0.286 29 K C -0.103 176.527 176.600 0.049 0.000 1.050 29 K CA -0.076 56.210 56.287 -0.003 0.000 0.956 29 K CB 0.910 33.370 32.500 -0.067 0.000 0.990 29 K HN 0.198 nan 8.250 nan 0.000 0.475 30 I N 4.983 125.564 120.570 0.019 0.000 2.310 30 I HA 0.132 4.302 4.170 0.000 0.000 0.287 30 I C -0.488 175.675 176.117 0.076 0.000 1.073 30 I CA -0.650 60.694 61.300 0.073 0.000 1.216 30 I CB 0.126 38.157 38.000 0.052 0.000 1.415 30 I HN 0.430 nan 8.210 nan 0.000 0.480 31 Y N 7.822 128.154 120.300 0.054 0.000 2.304 31 Y HA 0.348 4.898 4.550 0.000 0.000 0.327 31 Y C -2.008 173.904 175.900 0.020 0.000 1.209 31 Y CA -1.543 56.589 58.100 0.054 0.000 1.299 31 Y CB 0.735 39.209 38.460 0.023 0.000 1.249 31 Y HN 0.352 nan 8.280 nan 0.000 0.519 32 P HA 0.373 nan 4.420 nan 0.000 0.292 32 P C -1.124 176.197 177.300 0.034 0.000 1.308 32 P CA -0.677 62.453 63.100 0.049 0.000 0.933 32 P CB 1.788 33.482 31.700 -0.010 0.000 1.217 33 L N 0.340 121.547 121.223 -0.027 0.000 2.456 33 L HA 0.602 4.942 4.340 0.000 0.000 0.257 33 L C 1.438 178.284 176.870 -0.039 0.000 1.162 33 L CA 0.001 54.817 54.840 -0.041 0.000 0.808 33 L CB 0.292 42.307 42.059 -0.074 0.000 1.136 33 L HN 0.511 nan 8.230 nan 0.000 0.466 34 G N -0.786 107.994 108.800 -0.035 0.000 2.971 34 G HA2 0.401 4.361 3.960 0.000 0.000 0.235 34 G HA3 0.401 4.361 3.960 0.000 0.000 0.235 34 G C 0.096 174.976 174.900 -0.033 0.000 1.351 34 G CA 0.023 45.105 45.100 -0.028 0.000 1.039 34 G HN 0.600 nan 8.290 nan 0.000 0.563 35 S N -0.850 114.833 115.700 -0.029 0.000 2.593 35 S HA 0.148 4.618 4.470 0.000 0.000 0.236 35 S C 0.188 174.775 174.600 -0.021 0.000 0.991 35 S CA -0.148 58.036 58.200 -0.026 0.000 0.963 35 S CB 0.290 63.465 63.200 -0.041 0.000 0.865 35 S HN 0.512 nan 8.310 nan 0.000 0.488 36 D N 3.692 124.079 120.400 -0.021 0.000 2.451 36 D HA 0.001 4.641 4.640 0.000 0.000 0.254 36 D C 1.530 177.830 176.300 0.000 0.000 1.204 36 D CA 0.762 54.756 54.000 -0.009 0.000 0.896 36 D CB 1.259 42.050 40.800 -0.014 0.000 1.136 36 D HN 0.329 nan 8.370 nan 0.000 0.499 37 T N 1.758 116.334 114.554 0.036 0.000 2.881 37 T HA -0.174 4.176 4.350 0.000 0.000 0.270 37 T C 1.704 176.430 174.700 0.042 0.000 1.068 37 T CA 0.994 63.139 62.100 0.074 0.000 1.131 37 T CB -0.078 68.876 68.868 0.144 0.000 0.871 37 T HN 0.394 nan 8.240 nan 0.000 0.479 38 K N 0.395 120.809 120.400 0.023 0.000 2.113 38 K HA -0.065 4.255 4.320 0.000 0.000 0.208 38 K C 2.154 178.748 176.600 -0.010 0.000 1.047 38 K CA 1.561 57.854 56.287 0.011 0.000 0.928 38 K CB -0.249 32.253 32.500 0.003 0.000 0.716 38 K HN 0.319 nan 8.250 nan 0.000 0.446 39 V N 0.827 120.723 119.914 -0.030 0.000 2.492 39 V HA -0.113 4.007 4.120 0.000 0.000 0.241 39 V C 2.113 178.148 176.094 -0.099 0.000 1.041 39 V CA 0.786 63.049 62.300 -0.062 0.000 1.057 39 V CB -0.342 31.439 31.823 -0.069 0.000 0.711 39 V HN 0.243 nan 8.190 nan 0.000 0.468 40 L N 0.991 122.155 121.223 -0.098 0.000 2.010 40 L HA -0.299 4.041 4.340 0.000 0.000 0.219 40 L C 2.833 179.622 176.870 -0.135 0.000 1.077 40 L CA 2.518 57.253 54.840 -0.175 0.000 0.773 40 L CB -0.904 41.059 42.059 -0.161 0.000 0.892 40 L HN 0.586 nan 8.230 nan 0.000 0.436 41 S N -1.321 114.392 115.700 0.021 0.000 2.370 41 S HA -0.228 4.242 4.470 0.000 0.000 0.226 41 S C 1.936 176.556 174.600 0.034 0.000 1.033 41 S CA 2.154 60.417 58.200 0.105 0.000 1.011 41 S CB -0.324 62.951 63.200 0.126 0.000 0.852 41 S HN 0.423 nan 8.310 nan 0.000 0.457 42 T N 2.069 116.599 114.554 -0.040 0.000 2.708 42 T HA 0.099 4.449 4.350 0.000 0.000 0.266 42 T C 1.653 176.265 174.700 -0.148 0.000 1.037 42 T CA 1.452 63.516 62.100 -0.060 0.000 1.146 42 T CB -0.484 68.345 68.868 -0.064 0.000 0.865 42 T HN 0.452 nan 8.240 nan 0.000 0.435 43 I N 0.229 120.625 120.570 -0.290 0.000 2.381 43 I HA -0.217 3.953 4.170 0.000 0.000 0.255 43 I C 1.573 177.163 176.117 -0.879 0.000 1.140 43 I CA 1.354 62.324 61.300 -0.550 0.000 1.404 43 I CB -0.206 37.416 38.000 -0.631 0.000 1.075 43 I HN 0.225 nan 8.210 nan 0.000 0.433 44 F N 0.066 119.686 119.950 -0.551 0.000 2.619 44 F HA -0.030 4.497 4.527 0.000 0.000 0.293 44 F C 2.406 178.105 175.800 -0.168 0.000 1.119 44 F CA 0.768 58.424 58.000 -0.573 0.000 1.445 44 F CB -0.236 38.406 39.000 -0.597 0.000 1.119 44 F HN 0.112 nan 8.300 nan 0.000 0.573 45 E N 0.161 120.449 120.200 0.146 0.000 2.170 45 E HA -0.093 4.257 4.350 0.000 0.000 0.191 45 E C 1.982 178.761 176.600 0.299 0.000 0.981 45 E CA 0.644 57.212 56.400 0.280 0.000 0.830 45 E CB -0.095 29.716 29.700 0.185 0.000 0.775 45 E HN 0.308 nan 8.360 nan 0.000 0.470 46 L N 0.336 121.641 121.223 0.137 0.000 2.362 46 L HA -0.064 4.276 4.340 0.000 0.000 0.219 46 L C 1.812 178.865 176.870 0.306 0.000 1.134 46 L CA 0.607 55.538 54.840 0.152 0.000 0.807 46 L CB -0.313 41.761 42.059 0.025 0.000 0.927 46 L HN 0.266 nan 8.230 nan 0.000 0.447 47 F N 0.046 120.090 119.950 0.156 0.000 2.317 47 F HA -0.010 4.518 4.527 0.000 0.000 0.293 47 F C 2.704 178.635 175.800 0.218 0.000 1.085 47 F CA 0.524 58.632 58.000 0.179 0.000 1.390 47 F CB -0.770 38.400 39.000 0.284 0.000 1.077 47 F HN 0.021 nan 8.300 nan 0.000 0.517 48 S N -0.217 115.772 115.700 0.482 0.000 2.461 48 S HA -0.063 4.407 4.470 0.000 0.000 0.228 48 S C 2.079 176.739 174.600 0.100 0.000 1.005 48 S CA 0.131 58.518 58.200 0.312 0.000 0.942 48 S CB -0.202 63.195 63.200 0.328 0.000 0.776 48 S HN 0.218 nan 8.310 nan 0.000 0.514 49 R N 1.573 122.183 120.500 0.184 0.000 2.113 49 R HA -0.090 4.250 4.340 0.000 0.000 0.244 49 R C -0.820 175.520 176.300 0.066 0.000 1.142 49 R CA 1.753 57.940 56.100 0.145 0.000 0.953 49 R CB -1.893 28.560 30.300 0.256 0.000 0.860 49 R HN 0.351 nan 8.270 nan 0.000 0.438 50 P HA -0.164 nan 4.420 nan 0.000 0.212 50 P C 1.623 178.937 177.300 0.023 0.000 1.178 50 P CA 1.546 64.675 63.100 0.049 0.000 0.915 50 P CB -0.311 31.411 31.700 0.038 0.000 0.788 51 I N -1.265 119.317 120.570 0.020 0.000 2.179 51 I HA -0.214 3.956 4.170 0.000 0.000 0.242 51 I C 2.585 178.692 176.117 -0.016 0.000 1.088 51 I CA 1.428 62.735 61.300 0.012 0.000 1.357 51 I CB -0.822 37.201 38.000 0.039 0.000 1.051 51 I HN -0.161 nan 8.210 nan 0.000 0.409 52 I N 0.968 121.486 120.570 -0.087 0.000 2.163 52 I HA -0.309 3.861 4.170 0.000 0.000 0.243 52 I C 2.358 178.427 176.117 -0.080 0.000 1.085 52 I CA 1.596 62.797 61.300 -0.165 0.000 1.347 52 I CB -0.704 37.006 38.000 -0.483 0.000 1.044 52 I HN 0.349 nan 8.210 nan 0.000 0.408 53 N N 0.895 119.566 118.700 -0.048 0.000 2.120 53 N HA -0.218 4.522 4.740 0.000 0.000 0.188 53 N C 1.892 177.421 175.510 0.032 0.000 1.024 53 N CA 1.266 54.322 53.050 0.010 0.000 0.852 53 N CB -0.121 38.387 38.487 0.036 0.000 1.003 53 N HN 0.377 nan 8.380 nan 0.000 0.424 54 K N 1.194 121.611 120.400 0.028 0.000 1.978 54 K HA -0.093 4.227 4.320 0.000 0.000 0.214 54 K C 2.061 178.700 176.600 0.065 0.000 1.049 54 K CA 1.102 57.411 56.287 0.037 0.000 0.939 54 K CB -0.017 32.499 32.500 0.027 0.000 0.721 54 K HN 0.007 nan 8.250 nan 0.000 0.441 55 I N 1.295 121.914 120.570 0.080 0.000 2.264 55 I HA -0.218 3.952 4.170 0.000 0.000 0.248 55 I C 2.522 178.783 176.117 0.240 0.000 1.111 55 I CA 1.417 62.807 61.300 0.151 0.000 1.382 55 I CB -1.543 36.539 38.000 0.137 0.000 1.060 55 I HN 0.266 nan 8.210 nan 0.000 0.418 56 A N 0.467 123.381 122.820 0.156 0.000 1.940 56 A HA -0.231 4.089 4.320 0.000 0.000 0.219 56 A C 2.366 180.086 177.584 0.226 0.000 1.176 56 A CA 1.663 53.809 52.037 0.182 0.000 0.631 56 A CB -0.621 18.422 19.000 0.071 0.000 0.814 56 A HN 0.468 nan 8.150 nan 0.000 0.446 57 E N -0.306 119.973 120.200 0.132 0.000 2.051 57 E HA -0.237 4.113 4.350 0.000 0.000 0.192 57 E C 2.103 178.739 176.600 0.061 0.000 0.991 57 E CA 1.474 57.922 56.400 0.080 0.000 0.799 57 E CB -0.143 29.582 29.700 0.042 0.000 0.748 57 E HN 0.683 nan 8.360 nan 0.000 0.449 58 K N 0.030 120.458 120.400 0.046 0.000 2.281 58 K HA -0.193 4.127 4.320 0.000 0.000 0.203 58 K C 0.984 177.450 176.600 -0.224 0.000 1.046 58 K CA 1.671 57.903 56.287 -0.092 0.000 0.938 58 K CB -0.118 32.303 32.500 -0.132 0.000 0.737 58 K HN 0.240 nan 8.250 nan 0.000 0.458 59 H N -1.014 118.107 119.070 0.085 0.000 2.586 59 H HA 0.249 4.805 4.556 0.000 0.000 0.273 59 H C 0.399 175.651 175.328 -0.127 0.000 0.997 59 H CA 0.483 56.559 56.048 0.048 0.000 1.177 59 H CB 1.102 31.000 29.762 0.227 0.000 1.471 59 H HN 0.436 nan 8.280 nan 0.000 0.538 60 G N 0.591 109.395 108.800 0.006 0.000 2.353 60 G HA2 -0.295 3.665 3.960 0.000 0.000 0.294 60 G HA3 -0.295 3.665 3.960 0.000 0.000 0.294 60 G C -0.821 173.966 174.900 -0.189 0.000 1.077 60 G CA -0.127 44.918 45.100 -0.091 0.000 1.098 60 G HN 0.336 nan 8.290 nan 0.000 0.511 61 Y N -1.365 118.916 120.300 -0.032 0.000 2.587 61 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 61 Y C 0.906 176.700 175.900 -0.177 0.000 1.065 61 Y CA -1.201 56.836 58.100 -0.104 0.000 1.126 61 Y CB 1.412 39.843 38.460 -0.050 0.000 1.279 61 Y HN 0.228 nan 8.280 nan 0.000 0.489 62 I N 0.915 121.392 120.570 -0.156 0.000 2.707 62 I HA 0.545 4.715 4.170 0.000 0.000 0.309 62 I C -1.062 174.978 176.117 -0.128 0.000 1.001 62 I CA -0.948 60.192 61.300 -0.267 0.000 1.129 62 I CB 1.693 39.312 38.000 -0.635 0.000 1.308 62 I HN 0.150 nan 8.210 nan 0.000 0.466 63 V N 3.229 123.132 119.914 -0.018 0.000 2.604 63 V HA 0.485 4.606 4.120 0.000 0.000 0.305 63 V C -0.696 175.482 176.094 0.139 0.000 1.043 63 V CA -0.663 61.692 62.300 0.093 0.000 0.888 63 V CB 1.724 33.620 31.823 0.122 0.000 0.995 63 V HN 0.682 nan 8.190 nan 0.000 0.429 64 E N 2.842 123.156 120.200 0.190 0.000 2.263 64 E HA 0.451 4.802 4.350 0.000 0.000 0.268 64 E C -1.311 175.324 176.600 0.058 0.000 0.884 64 E CA -0.647 55.839 56.400 0.144 0.000 0.766 64 E CB 2.664 32.481 29.700 0.195 0.000 1.196 64 E HN 0.745 nan 8.360 nan 0.000 0.416 65 E N 3.119 123.316 120.200 -0.006 0.000 2.214 65 E HA 0.350 4.700 4.350 0.000 0.000 0.274 65 E C -2.254 174.279 176.600 -0.112 0.000 0.977 65 E CA -2.199 54.136 56.400 -0.108 0.000 0.827 65 E CB 0.924 30.538 29.700 -0.142 0.000 1.130 65 E HN 0.219 nan 8.360 nan 0.000 0.394 66 P HA -0.035 nan 4.420 nan 0.000 0.267 66 P C 0.150 177.368 177.300 -0.137 0.000 1.205 66 P CA 0.148 63.159 63.100 -0.148 0.000 0.765 66 P CB 1.140 32.769 31.700 -0.118 0.000 0.828 67 K N 2.504 122.809 120.400 -0.157 0.000 2.057 67 K HA -0.144 4.176 4.320 0.000 0.000 0.206 67 K C 0.347 176.868 176.600 -0.132 0.000 1.050 67 K CA 1.079 57.290 56.287 -0.127 0.000 0.935 67 K CB 0.081 32.508 32.500 -0.122 0.000 0.715 67 K HN 0.524 nan 8.250 nan 0.000 0.439 68 Q N 0.883 120.556 119.800 -0.212 0.000 2.314 68 Q HA 0.008 4.348 4.340 0.000 0.000 0.258 68 Q C 0.467 176.448 176.000 -0.031 0.000 0.954 68 Q CA -0.046 55.654 55.803 -0.173 0.000 0.890 68 Q CB 1.285 29.754 28.738 -0.448 0.000 1.210 68 Q HN 0.194 nan 8.270 nan 0.000 0.410 69 Q N 1.980 121.791 119.800 0.018 0.000 2.291 69 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 69 Q C -0.154 175.901 176.000 0.092 0.000 0.976 69 Q CA 1.602 57.426 55.803 0.037 0.000 0.875 69 Q CB 0.237 28.989 28.738 0.023 0.000 0.927 69 Q HN 0.762 nan 8.270 nan 0.000 0.450 70 N N -0.931 117.890 118.700 0.201 0.000 2.282 70 N HA 0.119 4.859 4.740 0.000 0.000 0.240 70 N C -1.156 174.506 175.510 0.253 0.000 1.182 70 N CA -0.228 52.934 53.050 0.187 0.000 0.874 70 N CB 0.405 38.938 38.487 0.076 0.000 1.126 70 N HN 0.100 nan 8.380 nan 0.000 0.516 71 H N -0.568 118.528 119.070 0.043 0.000 2.615 71 H HA 0.444 5.000 4.556 0.000 0.000 0.346 71 H C -1.299 174.099 175.328 0.117 0.000 1.200 71 H CA -1.069 55.031 56.048 0.087 0.000 1.264 71 H CB 0.713 30.505 29.762 0.049 0.000 1.699 71 H HN 0.188 nan 8.280 nan 0.000 0.567 72 Y N 2.246 122.624 120.300 0.130 0.000 2.387 72 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 72 Y C -2.987 172.868 175.900 -0.074 0.000 1.067 72 Y CA -2.312 55.804 58.100 0.026 0.000 1.114 72 Y CB 1.714 40.213 38.460 0.065 0.000 1.208 72 Y HN 0.466 nan 8.280 nan 0.000 0.458 73 P HA 0.289 nan 4.420 nan 0.000 0.291 73 P C -0.522 176.562 177.300 -0.360 0.000 1.304 73 P CA -0.317 62.313 63.100 -0.783 0.000 0.929 73 P CB 1.816 32.826 31.700 -1.151 0.000 1.317 74 D N -0.871 119.352 120.400 -0.295 0.000 2.158 74 D HA -0.061 4.580 4.640 0.000 0.000 0.197 74 D C 0.015 175.825 176.300 -0.817 0.000 0.995 74 D CA 1.937 55.667 54.000 -0.450 0.000 0.846 74 D CB -0.247 40.388 40.800 -0.275 0.000 0.941 74 D HN 0.317 nan 8.370 nan 0.000 0.456 75 F N -1.285 118.609 119.950 -0.094 0.000 2.581 75 F HA 0.365 4.892 4.527 0.000 0.000 0.311 75 F C -0.223 175.535 175.800 -0.070 0.000 1.113 75 F CA -0.812 57.155 58.000 -0.054 0.000 0.935 75 F CB 2.326 41.317 39.000 -0.015 0.000 1.232 75 F HN -0.531 nan 8.300 nan 0.000 0.445 76 T N 4.215 118.892 114.554 0.204 0.000 2.890 76 T HA 0.644 4.994 4.350 0.000 0.000 0.295 76 T C -0.924 173.909 174.700 0.222 0.000 0.993 76 T CA -0.440 61.792 62.100 0.220 0.000 0.979 76 T CB 0.913 69.961 68.868 0.301 0.000 0.967 76 T HN 0.208 nan 8.240 nan 0.000 0.441 77 L N 4.395 125.681 121.223 0.104 0.000 2.331 77 L HA 0.830 5.170 4.340 0.000 0.000 0.275 77 L C -0.740 176.220 176.870 0.149 0.000 1.022 77 L CA -0.728 54.117 54.840 0.008 0.000 0.812 77 L CB 0.995 42.893 42.059 -0.269 0.000 1.257 77 L HN 0.785 nan 8.230 nan 0.000 0.435 78 Y N -0.580 119.812 120.300 0.154 0.000 2.554 78 Y HA 0.405 4.955 4.550 0.000 0.000 0.338 78 Y C -1.654 174.388 175.900 0.236 0.000 1.247 78 Y CA -1.552 56.697 58.100 0.249 0.000 1.255 78 Y CB 0.660 39.119 38.460 -0.000 0.000 1.346 78 Y HN 0.426 nan 8.280 nan 0.000 0.481 79 K N 5.381 125.928 120.400 0.246 0.000 2.258 79 K HA 0.296 4.616 4.320 0.000 0.000 0.284 79 K C -2.081 174.615 176.600 0.161 0.000 1.051 79 K CA -1.767 54.508 56.287 -0.020 0.000 0.923 79 K CB 1.209 33.608 32.500 -0.169 0.000 1.046 79 K HN 0.427 nan 8.250 nan 0.000 0.474 80 P HA -0.255 nan 4.420 nan 0.000 0.217 80 P C 0.706 178.059 177.300 0.088 0.000 1.151 80 P CA 1.371 64.577 63.100 0.176 0.000 0.849 80 P CB 0.077 31.824 31.700 0.078 0.000 0.787 81 S N -1.960 113.755 115.700 0.026 0.000 2.603 81 S HA -0.009 4.462 4.470 0.000 0.000 0.229 81 S C 1.302 175.901 174.600 -0.002 0.000 0.972 81 S CA 0.636 58.837 58.200 0.000 0.000 0.935 81 S CB -0.550 62.637 63.200 -0.022 0.000 0.769 81 S HN 0.007 nan 8.310 nan 0.000 0.536 82 E N 0.542 120.755 120.200 0.022 0.000 2.693 82 E HA 0.301 4.651 4.350 0.000 0.000 0.214 82 E C -1.798 174.772 176.600 -0.050 0.000 0.990 82 E CA -2.092 54.306 56.400 -0.003 0.000 1.047 82 E CB -0.178 29.530 29.700 0.014 0.000 1.039 82 E HN 0.209 nan 8.360 nan 0.000 0.475 83 P HA -0.278 nan 4.420 nan 0.000 0.239 83 P C 0.520 177.623 177.300 -0.328 0.000 1.080 83 P CA 1.730 64.672 63.100 -0.264 0.000 1.012 83 P CB 0.017 31.585 31.700 -0.220 0.000 0.725 84 N N -2.071 116.501 118.700 -0.214 0.000 2.322 84 N HA -0.002 4.739 4.740 0.000 0.000 0.194 84 N C 0.493 175.891 175.510 -0.187 0.000 1.126 84 N CA 0.309 53.233 53.050 -0.210 0.000 0.845 84 N CB -0.054 38.354 38.487 -0.133 0.000 0.976 84 N HN 0.053 nan 8.380 nan 0.000 0.475 85 K N 1.256 121.557 120.400 -0.165 0.000 2.682 85 K HA 0.207 4.527 4.320 0.000 0.000 0.189 85 K C -0.741 175.790 176.600 -0.114 0.000 1.062 85 K CA -0.103 56.118 56.287 -0.109 0.000 0.997 85 K CB -0.057 32.424 32.500 -0.032 0.000 1.405 85 K HN 0.028 nan 8.250 nan 0.000 0.588 86 K N 1.303 121.550 120.400 -0.255 0.000 2.240 86 K HA 0.574 4.894 4.320 0.000 0.000 0.237 86 K C 0.084 176.551 176.600 -0.222 0.000 1.027 86 K CA -0.861 55.270 56.287 -0.258 0.000 0.937 86 K CB 1.156 33.309 32.500 -0.579 0.000 1.171 86 K HN 0.232 nan 8.250 nan 0.000 0.479 87 I N 0.544 121.001 120.570 -0.189 0.000 2.582 87 I HA 0.381 4.551 4.170 0.000 0.000 0.292 87 I C -1.026 174.996 176.117 -0.159 0.000 1.066 87 I CA -0.984 60.124 61.300 -0.320 0.000 1.053 87 I CB 2.171 39.772 38.000 -0.665 0.000 1.241 87 I HN 0.571 nan 8.210 nan 0.000 0.421 88 A N 7.258 129.901 122.820 -0.294 0.000 2.318 88 A HA 0.909 5.229 4.320 0.000 0.000 0.324 88 A C -0.808 176.665 177.584 -0.185 0.000 1.170 88 A CA -0.452 51.416 52.037 -0.281 0.000 0.810 88 A CB 0.844 19.439 19.000 -0.675 0.000 1.198 88 A HN 0.659 nan 8.150 nan 0.000 0.484 89 I N 1.798 122.339 120.570 -0.050 0.000 2.466 89 I HA 0.377 4.547 4.170 0.000 0.000 0.289 89 I C -1.186 175.032 176.117 0.168 0.000 1.026 89 I CA -0.528 60.845 61.300 0.122 0.000 1.078 89 I CB 2.279 40.380 38.000 0.169 0.000 1.249 89 I HN 0.512 nan 8.210 nan 0.000 0.429 90 D N 5.711 126.214 120.400 0.172 0.000 2.457 90 D HA 0.609 5.249 4.640 0.000 0.000 0.240 90 D C -0.789 175.602 176.300 0.152 0.000 1.041 90 D CA -0.262 53.838 54.000 0.167 0.000 0.861 90 D CB 2.391 43.318 40.800 0.212 0.000 1.394 90 D HN 0.272 nan 8.370 nan 0.000 0.473 91 I N 2.368 123.041 120.570 0.171 0.000 2.412 91 I HA 0.357 4.527 4.170 0.000 0.000 0.296 91 I C -0.033 176.135 176.117 0.086 0.000 0.987 91 I CA -0.750 60.639 61.300 0.149 0.000 1.180 91 I CB 1.388 39.569 38.000 0.301 0.000 1.340 91 I HN -0.018 nan 8.210 nan 0.000 0.455 92 K N 3.030 123.424 120.400 -0.011 0.000 2.443 92 K HA 0.731 5.051 4.320 0.000 0.000 0.251 92 K C -0.487 176.153 176.600 0.066 0.000 0.972 92 K CA -0.635 55.657 56.287 0.008 0.000 0.833 92 K CB 2.222 34.627 32.500 -0.159 0.000 1.317 92 K HN 0.770 nan 8.250 nan 0.000 0.441 93 T N -3.075 111.610 114.554 0.218 0.000 2.812 93 T HA 0.841 5.191 4.350 0.000 0.000 0.294 93 T C -0.735 174.117 174.700 0.253 0.000 1.159 93 T CA -0.548 61.700 62.100 0.246 0.000 1.008 93 T CB 1.973 70.980 68.868 0.231 0.000 1.289 93 T HN 0.399 nan 8.240 nan 0.000 0.514 94 T N 0.130 114.718 114.554 0.058 0.000 2.717 94 T HA 0.546 4.896 4.350 0.000 0.000 0.315 94 T C -2.275 172.144 174.700 -0.469 0.000 1.746 94 T CA -0.618 61.339 62.100 -0.238 0.000 1.001 94 T CB 0.957 69.440 68.868 -0.643 0.000 1.673 94 T HN 1.125 nan 8.240 nan 0.000 0.498 95 Y N -0.349 119.609 120.300 -0.570 0.000 2.665 95 Y HA 0.889 5.439 4.550 0.000 0.000 0.336 95 Y C -0.440 175.247 175.900 -0.354 0.000 1.085 95 Y CA -0.518 57.147 58.100 -0.725 0.000 1.096 95 Y CB 1.485 39.496 38.460 -0.748 0.000 1.301 95 Y HN 0.808 nan 8.280 nan 0.000 0.493 96 T N -1.516 112.941 114.554 -0.161 0.000 2.843 96 T HA 0.455 4.805 4.350 0.000 0.000 0.302 96 T C -0.966 173.816 174.700 0.136 0.000 1.232 96 T CA -0.717 61.312 62.100 -0.118 0.000 1.009 96 T CB 1.894 70.699 68.868 -0.105 0.000 1.254 96 T HN 0.794 nan 8.240 nan 0.000 0.504 97 N N -0.039 118.712 118.700 0.085 0.000 2.517 97 N HA 0.216 4.956 4.740 0.000 0.000 0.202 97 N C -0.160 175.396 175.510 0.076 0.000 1.042 97 N CA -0.050 53.072 53.050 0.119 0.000 0.952 97 N CB 0.258 38.812 38.487 0.111 0.000 1.211 97 N HN 0.545 nan 8.380 nan 0.000 0.458 98 K N 1.573 122.001 120.400 0.046 0.000 2.098 98 K HA 0.168 4.488 4.320 0.000 0.000 0.261 98 K C 0.519 177.142 176.600 0.039 0.000 0.987 98 K CA -0.581 55.731 56.287 0.041 0.000 0.916 98 K CB 1.183 33.704 32.500 0.034 0.000 1.039 98 K HN 0.102 nan 8.250 nan 0.000 0.455 99 E N 2.258 122.486 120.200 0.047 0.000 1.998 99 E HA -0.291 4.060 4.350 0.000 0.000 0.221 99 E C 0.179 176.820 176.600 0.067 0.000 1.018 99 E CA 1.666 58.097 56.400 0.051 0.000 0.891 99 E CB -0.924 28.807 29.700 0.051 0.000 0.807 99 E HN 0.817 nan 8.360 nan 0.000 0.523 100 N N 1.448 120.205 118.700 0.095 0.000 2.949 100 N HA 0.237 4.977 4.740 0.000 0.000 0.243 100 N C -0.361 175.260 175.510 0.186 0.000 1.113 100 N CA -0.180 52.976 53.050 0.177 0.000 0.980 100 N CB 0.991 39.588 38.487 0.184 0.000 1.256 100 N HN 0.154 nan 8.380 nan 0.000 0.508 101 E N 1.438 121.674 120.200 0.059 0.000 2.259 101 E HA 0.317 4.667 4.350 0.000 0.000 0.257 101 E C -0.622 175.790 176.600 -0.314 0.000 0.998 101 E CA -0.848 55.507 56.400 -0.076 0.000 0.866 101 E CB 1.546 31.211 29.700 -0.058 0.000 1.220 101 E HN 0.359 nan 8.360 nan 0.000 0.415 102 K N 1.801 121.990 120.400 -0.352 0.000 2.213 102 K HA 0.382 4.702 4.320 0.000 0.000 0.270 102 K C -0.091 176.521 176.600 0.020 0.000 1.002 102 K CA -0.295 55.772 56.287 -0.366 0.000 0.868 102 K CB 0.983 33.166 32.500 -0.528 0.000 1.093 102 K HN 0.391 nan 8.250 nan 0.000 0.454 103 I N -0.447 120.178 120.570 0.091 0.000 3.100 103 I HA 0.584 4.754 4.170 0.000 0.000 0.312 103 I C -0.846 175.247 176.117 -0.040 0.000 1.063 103 I CA -0.902 60.358 61.300 -0.065 0.000 1.031 103 I CB 1.818 39.680 38.000 -0.230 0.000 1.243 103 I HN 0.445 nan 8.210 nan 0.000 0.483 104 K N 1.870 121.991 120.400 -0.465 0.000 2.557 104 K HA 0.443 4.763 4.320 0.000 0.000 0.261 104 K C -2.348 173.890 176.600 -0.604 0.000 0.932 104 K CA -0.416 55.661 56.287 -0.350 0.000 0.829 104 K CB 1.506 33.809 32.500 -0.329 0.000 1.358 104 K HN 0.704 nan 8.250 nan 0.000 0.430 105 F N 0.340 120.281 119.950 -0.015 0.000 2.611 105 F HA 0.582 5.109 4.527 0.000 0.000 0.374 105 F C 0.510 176.311 175.800 0.002 0.000 1.110 105 F CA -0.675 57.307 58.000 -0.031 0.000 1.090 105 F CB 1.782 40.759 39.000 -0.038 0.000 1.388 105 F HN 0.534 nan 8.300 nan 0.000 0.501 106 T N -0.280 114.410 114.554 0.226 0.000 2.833 106 T HA 0.465 4.815 4.350 0.000 0.000 0.297 106 T C 0.124 174.887 174.700 0.105 0.000 1.015 106 T CA -0.586 61.580 62.100 0.111 0.000 0.963 106 T CB 0.555 69.456 68.868 0.054 0.000 0.955 106 T HN 0.503 nan 8.240 nan 0.000 0.449 107 L N 2.161 123.425 121.223 0.068 0.000 2.554 107 L HA 0.466 4.806 4.340 0.000 0.000 0.226 107 L C 1.551 178.433 176.870 0.020 0.000 1.137 107 L CA 0.275 55.152 54.840 0.061 0.000 0.863 107 L CB -0.735 41.376 42.059 0.087 0.000 0.985 107 L HN 1.114 nan 8.230 nan 0.000 0.451 108 G N -0.712 108.059 108.800 -0.048 0.000 2.270 108 G HA2 0.106 4.066 3.960 0.000 0.000 0.268 108 G HA3 0.106 4.066 3.960 0.000 0.000 0.268 108 G C -0.690 174.067 174.900 -0.238 0.000 1.312 108 G CA -0.545 44.495 45.100 -0.099 0.000 1.050 108 G HN 0.129 nan 8.290 nan 0.000 0.474 109 G N -0.955 107.640 108.800 -0.342 0.000 2.356 109 G HA2 0.637 4.597 3.960 0.000 0.000 0.322 109 G HA3 0.637 4.597 3.960 0.000 0.000 0.322 109 G C 0.286 174.867 174.900 -0.533 0.000 1.125 109 G CA 0.528 45.347 45.100 -0.468 0.000 0.885 109 G HN 1.475 nan 8.290 nan 0.000 0.467 110 Y N -0.230 119.826 120.300 -0.407 0.000 2.462 110 Y HA 0.187 4.737 4.550 0.000 0.000 0.261 110 Y C 1.826 177.557 175.900 -0.281 0.000 1.146 110 Y CA 0.494 58.377 58.100 -0.362 0.000 1.283 110 Y CB -0.086 38.227 38.460 -0.246 0.000 1.090 110 Y HN 0.431 nan 8.280 nan 0.000 0.526 111 T N -2.384 112.000 114.554 -0.283 0.000 3.092 111 T HA 0.291 4.641 4.350 0.000 0.000 0.258 111 T C 0.895 175.447 174.700 -0.247 0.000 1.031 111 T CA 0.200 62.190 62.100 -0.183 0.000 0.925 111 T CB -0.469 68.309 68.868 -0.149 0.000 1.036 111 T HN 0.398 nan 8.240 nan 0.000 0.544 112 S N 1.754 117.213 115.700 -0.402 0.000 3.161 112 S HA 0.335 4.805 4.470 0.000 0.000 0.214 112 S C 1.370 175.722 174.600 -0.414 0.000 1.105 112 S CA -0.121 57.828 58.200 -0.418 0.000 1.369 112 S CB -0.899 62.031 63.200 -0.449 0.000 0.959 112 S HN 0.309 nan 8.310 nan 0.000 0.572 113 F N 1.085 120.940 119.950 -0.159 0.000 2.236 113 F HA 0.032 4.559 4.527 0.000 0.000 0.302 113 F C 1.954 177.528 175.800 -0.377 0.000 1.073 113 F CA 0.341 58.251 58.000 -0.151 0.000 1.336 113 F CB -1.062 37.928 39.000 -0.018 0.000 1.040 113 F HN 0.144 nan 8.300 nan 0.000 0.507 114 I N 1.972 122.109 120.570 -0.721 0.000 2.194 114 I HA -0.255 3.915 4.170 0.000 0.000 0.246 114 I C 2.368 178.238 176.117 -0.413 0.000 1.093 114 I CA 1.753 62.641 61.300 -0.687 0.000 1.355 114 I CB -0.943 36.697 38.000 -0.600 0.000 1.046 114 I HN 0.372 nan 8.210 nan 0.000 0.413 115 R N 0.199 120.535 120.500 -0.273 0.000 2.365 115 R HA 0.106 4.446 4.340 0.000 0.000 0.223 115 R C 1.155 177.414 176.300 -0.068 0.000 0.899 115 R CA 0.602 56.618 56.100 -0.139 0.000 1.059 115 R CB -0.193 30.050 30.300 -0.094 0.000 1.086 115 R HN 0.431 nan 8.270 nan 0.000 0.522 116 N N -0.827 117.845 118.700 -0.046 0.000 2.266 116 N HA 0.047 4.787 4.740 0.000 0.000 0.217 116 N C 0.717 176.275 175.510 0.079 0.000 1.211 116 N CA 0.088 53.148 53.050 0.016 0.000 0.881 116 N CB 0.449 38.941 38.487 0.008 0.000 1.153 116 N HN 0.080 nan 8.380 nan 0.000 0.489 117 N N -1.175 117.604 118.700 0.131 0.000 2.108 117 N HA -0.183 4.557 4.740 0.000 0.000 0.201 117 N C 0.065 175.738 175.510 0.271 0.000 1.644 117 N CA 2.368 55.555 53.050 0.228 0.000 3.689 117 N CB -1.704 36.905 38.487 0.203 0.000 1.044 117 N HN 0.495 nan 8.380 nan 0.000 0.708 118 T N -1.585 113.092 114.554 0.204 0.000 3.040 118 T HA 0.366 4.716 4.350 0.000 0.000 0.266 118 T C 0.519 175.330 174.700 0.185 0.000 1.005 118 T CA 0.126 62.349 62.100 0.205 0.000 0.906 118 T CB 1.020 69.983 68.868 0.159 0.000 1.082 118 T HN 0.268 nan 8.240 nan 0.000 0.531 119 K N 2.345 122.839 120.400 0.157 0.000 2.401 119 K HA 0.233 4.553 4.320 0.000 0.000 0.278 119 K C 0.137 176.804 176.600 0.112 0.000 1.018 119 K CA 0.122 56.461 56.287 0.088 0.000 0.981 119 K CB -0.167 32.345 32.500 0.020 0.000 0.933 119 K HN 0.150 nan 8.250 nan 0.000 0.477 120 N N 1.351 120.021 118.700 -0.050 0.000 2.693 120 N HA -0.264 4.476 4.740 0.000 0.000 0.250 120 N C -0.961 174.581 175.510 0.052 0.000 1.033 120 N CA 1.142 54.029 53.050 -0.272 0.000 0.747 120 N CB -1.078 37.246 38.487 -0.272 0.000 0.964 120 N HN 0.548 nan 8.380 nan 0.000 0.540 121 I N -1.568 119.140 120.570 0.230 0.000 2.769 121 I HA 0.243 4.413 4.170 0.000 0.000 0.298 121 I C 1.150 177.423 176.117 0.260 0.000 1.128 121 I CA -0.979 60.484 61.300 0.271 0.000 1.031 121 I CB 1.562 39.654 38.000 0.153 0.000 1.235 121 I HN -0.197 nan 8.210 nan 0.000 0.423 122 V N 6.215 126.220 119.914 0.152 0.000 2.233 122 V HA -0.205 3.915 4.120 0.000 0.000 0.247 122 V C -0.033 175.986 176.094 -0.125 0.000 1.050 122 V CA 1.733 64.003 62.300 -0.050 0.000 1.010 122 V CB -0.623 31.097 31.823 -0.172 0.000 0.637 122 V HN 0.578 nan 8.190 nan 0.000 0.444 123 Y N -1.198 119.236 120.300 0.223 0.000 2.446 123 Y HA 0.521 5.072 4.550 0.000 0.000 0.345 123 Y C -2.378 173.670 175.900 0.247 0.000 0.984 123 Y CA -3.912 54.273 58.100 0.142 0.000 1.058 123 Y CB 0.896 39.321 38.460 -0.058 0.000 1.220 123 Y HN 0.033 nan 8.280 nan 0.000 0.455 124 P HA -0.124 nan 4.420 nan 0.000 0.261 124 P C 0.887 178.423 177.300 0.393 0.000 1.165 124 P CA 0.494 63.776 63.100 0.303 0.000 0.759 124 P CB 0.215 32.034 31.700 0.200 0.000 0.772 125 F N 4.069 124.181 119.950 0.270 0.000 2.257 125 F HA -0.262 4.265 4.527 0.000 0.000 0.302 125 F C 1.110 177.105 175.800 0.325 0.000 1.056 125 F CA 2.056 60.234 58.000 0.297 0.000 1.353 125 F CB -0.317 38.843 39.000 0.267 0.000 1.064 125 F HN 0.297 nan 8.300 nan 0.000 0.520 126 D N -1.022 119.525 120.400 0.244 0.000 2.434 126 D HA -0.001 4.639 4.640 0.000 0.000 0.232 126 D C 1.185 177.483 176.300 -0.004 0.000 1.166 126 D CA 0.143 54.197 54.000 0.091 0.000 0.830 126 D CB -0.418 40.466 40.800 0.139 0.000 0.960 126 D HN 0.474 nan 8.370 nan 0.000 0.497 127 Q N -1.011 118.758 119.800 -0.051 0.000 2.245 127 Q HA 0.103 4.443 4.340 0.000 0.000 0.250 127 Q C -0.420 175.364 176.000 -0.360 0.000 0.830 127 Q CA -0.184 55.478 55.803 -0.236 0.000 0.950 127 Q CB 0.723 29.239 28.738 -0.370 0.000 1.124 127 Q HN 0.337 nan 8.270 nan 0.000 0.502 128 Y N 1.101 121.279 120.300 -0.204 0.000 2.335 128 Y HA 0.093 4.643 4.550 0.000 0.000 0.331 128 Y C 1.333 177.086 175.900 -0.244 0.000 1.094 128 Y CA -0.094 57.833 58.100 -0.288 0.000 1.253 128 Y CB 0.624 38.818 38.460 -0.443 0.000 1.203 128 Y HN 0.092 nan 8.280 nan 0.000 0.508 129 I N -0.410 120.101 120.570 -0.098 0.000 4.082 129 I HA 0.692 4.862 4.170 0.000 0.000 0.337 129 I C 0.331 176.437 176.117 -0.017 0.000 1.352 129 I CA -0.080 61.191 61.300 -0.049 0.000 1.097 129 I CB 0.364 38.337 38.000 -0.045 0.000 1.048 129 I HN 0.418 nan 8.210 nan 0.000 0.393 130 A N 0.775 123.529 122.820 -0.109 0.000 2.604 130 A HA 0.691 5.011 4.320 0.000 0.000 0.295 130 A C -1.437 175.972 177.584 -0.291 0.000 1.067 130 A CA -0.412 51.564 52.037 -0.101 0.000 0.683 130 A CB 0.976 19.802 19.000 -0.291 0.000 1.281 130 A HN 0.382 nan 8.150 nan 0.000 0.407 131 H N 0.851 119.929 119.070 0.014 0.000 3.177 131 H HA 0.286 4.842 4.556 0.000 0.000 0.314 131 H C -1.650 173.850 175.328 0.288 0.000 1.059 131 H CA -0.369 55.744 56.048 0.107 0.000 1.515 131 H CB 0.791 30.692 29.762 0.232 0.000 1.672 131 H HN 0.654 nan 8.280 nan 0.000 0.514 132 W N 2.863 124.240 121.300 0.128 0.000 2.512 132 W HA 0.442 5.102 4.660 0.000 0.000 0.335 132 W C -0.108 176.425 176.519 0.023 0.000 1.088 132 W CA -0.757 56.619 57.345 0.051 0.000 1.236 132 W CB 1.027 30.485 29.460 -0.003 0.000 1.307 132 W HN 0.326 nan 8.180 nan 0.000 0.567 133 I N 3.862 124.535 120.570 0.171 0.000 2.545 133 I HA 0.374 4.544 4.170 0.000 0.000 0.292 133 I C -0.348 175.606 176.117 -0.272 0.000 1.040 133 I CA -1.740 59.543 61.300 -0.027 0.000 1.068 133 I CB 1.681 39.638 38.000 -0.072 0.000 1.251 133 I HN 0.171 nan 8.210 nan 0.000 0.424 134 I N 4.921 125.277 120.570 -0.356 0.000 2.355 134 I HA 0.429 4.599 4.170 0.000 0.000 0.288 134 I C 0.554 176.131 176.117 -0.900 0.000 0.999 134 I CA -0.375 60.557 61.300 -0.613 0.000 1.163 134 I CB 1.617 39.375 38.000 -0.404 0.000 1.316 134 I HN 0.586 nan 8.210 nan 0.000 0.454 135 G N 5.678 113.555 108.800 -1.539 0.000 2.400 135 G HA2 0.634 4.594 3.960 0.000 0.000 0.333 135 G HA3 0.634 4.594 3.960 0.000 0.000 0.333 135 G C -1.645 172.719 174.900 -0.894 0.000 1.143 135 G CA -0.255 44.039 45.100 -1.344 0.000 0.914 135 G HN 0.429 nan 8.290 nan 0.000 0.480 136 Y N -0.002 120.043 120.300 -0.426 0.000 2.442 136 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 136 Y C -0.128 175.644 175.900 -0.214 0.000 0.976 136 Y CA -0.752 57.076 58.100 -0.453 0.000 1.040 136 Y CB 2.891 40.760 38.460 -0.985 0.000 1.228 136 Y HN 0.398 nan 8.280 nan 0.000 0.451 137 V N 4.122 124.038 119.914 0.004 0.000 2.540 137 V HA 0.518 4.638 4.120 0.000 0.000 0.302 137 V C -1.125 174.972 176.094 0.005 0.000 1.035 137 V CA -1.104 61.177 62.300 -0.031 0.000 0.873 137 V CB 0.988 32.801 31.823 -0.017 0.000 0.992 137 V HN 0.669 nan 8.190 nan 0.000 0.428 138 Y N 0.874 121.190 120.300 0.027 0.000 2.581 138 Y HA 0.839 5.389 4.550 0.000 0.000 0.345 138 Y C -0.232 175.761 175.900 0.154 0.000 1.036 138 Y CA -1.145 57.011 58.100 0.092 0.000 1.042 138 Y CB 1.482 39.998 38.460 0.094 0.000 1.289 138 Y HN 0.437 nan 8.280 nan 0.000 0.471 139 T N 3.466 118.245 114.554 0.376 0.000 2.806 139 T HA 0.440 4.790 4.350 0.000 0.000 0.290 139 T C -0.320 174.637 174.700 0.430 0.000 0.966 139 T CA -0.916 61.361 62.100 0.294 0.000 1.060 139 T CB 0.307 69.293 68.868 0.197 0.000 0.927 139 T HN 0.756 nan 8.240 nan 0.000 0.485 140 R N 1.468 122.168 120.500 0.333 0.000 2.340 140 R HA 0.496 4.836 4.340 0.000 0.000 0.300 140 R C -0.722 175.666 176.300 0.148 0.000 1.069 140 R CA -0.796 55.457 56.100 0.255 0.000 0.984 140 R CB 0.140 30.487 30.300 0.078 0.000 1.003 140 R HN 0.305 nan 8.270 nan 0.000 0.459 141 V N 3.728 123.712 119.914 0.117 0.000 2.416 141 V HA 0.075 4.195 4.120 0.000 0.000 0.267 141 V C 0.886 177.002 176.094 0.037 0.000 1.007 141 V CA 0.407 62.745 62.300 0.063 0.000 1.102 141 V CB -0.619 31.218 31.823 0.025 0.000 1.035 141 V HN 1.042 nan 8.190 nan 0.000 0.473 142 A N 5.550 128.396 122.820 0.043 0.000 2.291 142 A HA -0.018 4.302 4.320 0.000 0.000 0.304 142 A C 1.274 178.870 177.584 0.019 0.000 0.929 142 A CA 1.140 53.197 52.037 0.033 0.000 1.299 142 A CB -0.859 18.161 19.000 0.032 0.000 0.702 142 A HN 1.477 nan 8.150 nan 0.000 0.303 143 T N 0.938 115.502 114.554 0.017 0.000 0.917 143 T HA -0.244 4.106 4.350 0.000 0.000 0.742 143 T C 0.435 175.136 174.700 0.001 0.000 0.977 143 T CA 1.662 63.767 62.100 0.009 0.000 3.843 143 T CB -0.335 68.540 68.868 0.013 0.000 2.189 143 T HN 1.743 nan 8.240 nan 0.000 0.409 144 R N -0.141 120.361 120.500 0.002 0.000 2.979 144 R HA 0.523 4.863 4.340 0.000 0.000 0.245 144 R C -0.115 176.187 176.300 0.004 0.000 1.104 144 R CA -0.335 55.765 56.100 0.000 0.000 1.056 144 R CB 1.447 31.743 30.300 -0.006 0.000 1.265 144 R HN 0.665 nan 8.270 nan 0.000 0.470 145 K N 0.344 120.748 120.400 0.007 0.000 2.506 145 K HA 0.503 4.823 4.320 0.000 0.000 0.237 145 K C -0.426 176.181 176.600 0.011 0.000 1.276 145 K CA 0.137 56.429 56.287 0.009 0.000 0.753 145 K CB 0.928 33.434 32.500 0.010 0.000 1.627 145 K HN 0.266 nan 8.250 nan 0.000 0.397 146 S N -1.633 114.076 115.700 0.015 0.000 2.638 146 S HA 0.548 5.019 4.470 0.000 0.000 0.274 146 S C -0.550 174.068 174.600 0.030 0.000 1.157 146 S CA -0.560 57.652 58.200 0.020 0.000 0.826 146 S CB 1.687 64.898 63.200 0.017 0.000 1.139 146 S HN 0.280 nan 8.310 nan 0.000 0.474 147 S N 1.084 116.809 115.700 0.041 0.000 3.148 147 S HA 0.202 4.672 4.470 0.000 0.000 0.246 147 S C 1.133 175.774 174.600 0.068 0.000 1.041 147 S CA 0.353 58.591 58.200 0.064 0.000 0.813 147 S CB -0.664 62.579 63.200 0.072 0.000 0.813 147 S HN 0.752 nan 8.310 nan 0.000 0.546 148 L N 1.731 122.990 121.223 0.060 0.000 3.396 148 L HA -0.285 4.055 4.340 0.000 0.000 0.109 148 L C 0.391 177.255 176.870 -0.010 0.000 4.440 148 L CA 1.967 56.828 54.840 0.035 0.000 0.473 148 L CB -1.358 40.706 42.059 0.009 0.000 3.543 148 L HN 0.289 nan 8.230 nan 0.000 0.585 149 K N 1.744 122.120 120.400 -0.039 0.000 2.441 149 K HA -0.009 4.311 4.320 0.000 0.000 0.273 149 K C 0.062 176.577 176.600 -0.142 0.000 1.090 149 K CA 1.042 57.224 56.287 -0.176 0.000 1.158 149 K CB -0.488 31.854 32.500 -0.263 0.000 0.847 149 K HN 0.694 nan 8.250 nan 0.000 0.483 150 T N 1.981 116.357 114.554 -0.298 0.000 2.794 150 T HA 0.466 4.817 4.350 0.000 0.000 0.280 150 T C 0.060 174.617 174.700 -0.239 0.000 0.987 150 T CA -0.709 61.257 62.100 -0.224 0.000 0.993 150 T CB 0.636 69.206 68.868 -0.496 0.000 0.939 150 T HN 0.306 nan 8.240 nan 0.000 0.449 151 Y N 1.955 122.165 120.300 -0.150 0.000 2.956 151 Y HA 0.678 5.228 4.550 0.000 0.000 0.381 151 Y C 0.949 176.796 175.900 -0.088 0.000 1.244 151 Y CA -0.879 57.163 58.100 -0.098 0.000 1.291 151 Y CB 0.447 38.865 38.460 -0.069 0.000 1.454 151 Y HN 0.988 nan 8.280 nan 0.000 0.797 152 N N -1.092 117.690 118.700 0.138 0.000 3.185 152 N HA 0.041 4.781 4.740 0.000 0.000 0.238 152 N C -0.115 175.426 175.510 0.051 0.000 1.451 152 N CA -0.421 52.663 53.050 0.057 0.000 0.888 152 N CB 0.295 38.796 38.487 0.023 0.000 1.413 152 N HN 0.694 nan 8.380 nan 0.000 0.511 153 I N -0.310 120.277 120.570 0.028 0.000 2.623 153 I HA -0.234 3.936 4.170 0.000 0.000 0.261 153 I C 0.483 176.609 176.117 0.016 0.000 1.204 153 I CA 1.749 63.059 61.300 0.016 0.000 1.444 153 I CB -0.215 37.791 38.000 0.010 0.000 1.094 153 I HN 0.394 nan 8.210 nan 0.000 0.451 154 N N 1.375 120.089 118.700 0.024 0.000 2.290 154 N HA -0.080 4.660 4.740 0.000 0.000 0.179 154 N C 1.063 176.594 175.510 0.036 0.000 1.016 154 N CA 1.247 54.310 53.050 0.022 0.000 0.871 154 N CB -0.147 38.349 38.487 0.016 0.000 0.987 154 N HN 0.574 nan 8.380 nan 0.000 0.431 155 E N 0.364 120.606 120.200 0.071 0.000 2.403 155 E HA 0.016 4.366 4.350 0.000 0.000 0.187 155 E C 0.849 177.484 176.600 0.058 0.000 1.073 155 E CA -0.207 56.270 56.400 0.128 0.000 0.888 155 E CB 0.075 29.944 29.700 0.281 0.000 1.035 155 E HN 0.105 nan 8.360 nan 0.000 0.471 156 L N 1.663 122.887 121.223 0.002 0.000 2.187 156 L HA -0.192 4.148 4.340 0.000 0.000 0.213 156 L C 1.385 178.207 176.870 -0.080 0.000 1.100 156 L CA 1.642 56.450 54.840 -0.054 0.000 0.765 156 L CB -0.313 41.724 42.059 -0.036 0.000 0.904 156 L HN 0.217 nan 8.230 nan 0.000 0.437 157 N N -1.333 117.338 118.700 -0.050 0.000 2.282 157 N HA -0.025 4.715 4.740 0.000 0.000 0.185 157 N C 1.050 176.523 175.510 -0.062 0.000 1.099 157 N CA 0.278 53.294 53.050 -0.056 0.000 0.878 157 N CB 0.290 38.758 38.487 -0.032 0.000 0.993 157 N HN 0.443 nan 8.380 nan 0.000 0.481 158 E N 0.940 121.115 120.200 -0.041 0.000 2.435 158 E HA 0.146 4.496 4.350 0.000 0.000 0.195 158 E C 0.290 176.833 176.600 -0.095 0.000 1.029 158 E CA 0.242 56.646 56.400 0.006 0.000 0.865 158 E CB 0.349 30.121 29.700 0.121 0.000 0.833 158 E HN 0.312 nan 8.360 nan 0.000 0.510 159 I N 3.271 123.621 120.570 -0.367 0.000 2.441 159 I HA 0.108 4.278 4.170 0.000 0.000 0.287 159 I C -2.039 173.890 176.117 -0.313 0.000 1.049 159 I CA -2.073 58.840 61.300 -0.644 0.000 1.381 159 I CB 0.575 38.140 38.000 -0.724 0.000 1.409 159 I HN -0.198 nan 8.210 nan 0.000 0.523 160 P HA 0.210 nan 4.420 nan 0.000 0.281 160 P C -0.835 176.360 177.300 -0.174 0.000 1.286 160 P CA -0.438 62.575 63.100 -0.146 0.000 0.772 160 P CB 0.514 32.167 31.700 -0.078 0.000 0.862 161 K N 4.554 124.840 120.400 -0.191 0.000 2.258 161 K HA 0.150 4.470 4.320 0.000 0.000 0.264 161 K C -1.402 175.034 176.600 -0.273 0.000 1.007 161 K CA -1.223 54.895 56.287 -0.282 0.000 0.941 161 K CB 0.356 32.654 32.500 -0.338 0.000 0.966 161 K HN 0.336 nan 8.250 nan 0.000 0.480 162 P HA 0.033 nan 4.420 nan 0.000 0.261 162 P C -1.266 175.985 177.300 -0.081 0.000 1.268 162 P CA 0.373 63.346 63.100 -0.213 0.000 0.833 162 P CB 0.090 31.714 31.700 -0.128 0.000 1.231 163 Y N -1.703 118.561 120.300 -0.061 0.000 2.687 163 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 163 Y C -1.198 174.746 175.900 0.074 0.000 1.189 163 Y CA -2.019 56.094 58.100 0.021 0.000 1.097 163 Y CB 0.618 39.003 38.460 -0.124 0.000 1.342 163 Y HN -0.170 nan 8.280 nan 0.000 0.461 164 K N 0.140 120.772 120.400 0.387 0.000 2.533 164 K HA 0.738 5.059 4.320 0.000 0.000 0.272 164 K C 0.106 176.874 176.600 0.279 0.000 0.985 164 K CA -1.062 55.397 56.287 0.286 0.000 0.876 164 K CB 2.035 34.620 32.500 0.142 0.000 1.452 164 K HN 1.946 nan 8.250 nan 0.000 0.439 165 G N 0.484 109.416 108.800 0.220 0.000 2.256 165 G HA2 -0.190 3.771 3.960 0.000 0.000 0.272 165 G HA3 -0.190 3.771 3.960 0.000 0.000 0.272 165 G C -0.221 174.765 174.900 0.144 0.000 1.076 165 G CA 0.002 45.195 45.100 0.156 0.000 0.882 165 G HN 0.392 nan 8.290 nan 0.000 0.497 166 V N 0.168 120.202 119.914 0.201 0.000 2.637 166 V HA 0.417 4.537 4.120 0.000 0.000 0.296 166 V C 0.818 176.920 176.094 0.012 0.000 1.046 166 V CA 0.385 62.773 62.300 0.145 0.000 1.066 166 V CB 1.255 33.200 31.823 0.203 0.000 0.968 166 V HN 0.483 nan 8.190 nan 0.000 0.483 167 K N 3.063 123.407 120.400 -0.094 0.000 2.350 167 K HA 0.879 5.200 4.320 0.000 0.000 0.241 167 K C -1.361 175.124 176.600 -0.190 0.000 0.994 167 K CA -0.826 55.332 56.287 -0.216 0.000 0.839 167 K CB 2.691 34.859 32.500 -0.553 0.000 1.244 167 K HN 0.378 nan 8.250 nan 0.000 0.443 168 V N 1.860 121.650 119.914 -0.206 0.000 3.147 168 V HA 0.710 4.831 4.120 0.000 0.000 0.306 168 V C -2.059 173.842 176.094 -0.321 0.000 1.209 168 V CA -0.609 61.444 62.300 -0.412 0.000 1.023 168 V CB 1.931 33.372 31.823 -0.637 0.000 1.059 168 V HN 0.756 nan 8.190 nan 0.000 0.435 169 F N 4.114 123.810 119.950 -0.425 0.000 2.672 169 F HA 0.800 5.327 4.527 0.000 0.000 0.311 169 F C -1.935 173.765 175.800 -0.168 0.000 1.113 169 F CA -1.049 56.827 58.000 -0.207 0.000 0.996 169 F CB 1.186 40.099 39.000 -0.146 0.000 1.286 169 F HN 0.522 nan 8.300 nan 0.000 0.441 170 L N 3.295 124.621 121.223 0.172 0.000 2.334 170 L HA 0.902 5.243 4.340 0.000 0.000 0.272 170 L C -0.980 175.937 176.870 0.079 0.000 1.020 170 L CA -0.198 54.604 54.840 -0.063 0.000 0.812 170 L CB 1.746 43.707 42.059 -0.164 0.000 1.264 170 L HN 0.943 nan 8.230 nan 0.000 0.439 171 Q N 1.202 120.985 119.800 -0.028 0.000 2.686 171 Q HA 0.283 4.623 4.340 0.000 0.000 0.266 171 Q C -1.935 174.052 176.000 -0.022 0.000 0.965 171 Q CA -0.524 55.279 55.803 -0.000 0.000 0.894 171 Q CB 1.172 30.035 28.738 0.209 0.000 1.583 171 Q HN 0.781 nan 8.270 nan 0.000 0.405 172 D N 1.784 122.127 120.400 -0.094 0.000 2.399 172 D HA 0.115 4.755 4.640 0.000 0.000 0.241 172 D C 0.830 177.066 176.300 -0.106 0.000 1.133 172 D CA 0.017 54.012 54.000 -0.008 0.000 0.890 172 D CB 0.924 41.638 40.800 -0.143 0.000 1.201 172 D HN 0.494 nan 8.370 nan 0.000 0.432 173 K N 2.274 122.704 120.400 0.050 0.000 1.965 173 K HA -0.168 4.152 4.320 0.000 0.000 0.218 173 K C 2.060 178.500 176.600 -0.267 0.000 1.048 173 K CA 1.519 57.798 56.287 -0.014 0.000 0.960 173 K CB -0.294 32.270 32.500 0.106 0.000 0.732 173 K HN 0.812 nan 8.250 nan 0.000 0.444 174 W N 1.113 122.058 121.300 -0.591 0.000 2.276 174 W HA -0.256 4.404 4.660 0.000 0.000 0.307 174 W C 1.351 177.640 176.519 -0.383 0.000 1.240 174 W CA 1.200 57.901 57.345 -1.073 0.000 1.249 174 W CB -1.249 27.661 29.460 -0.917 0.000 1.140 174 W HN 0.003 nan 8.180 nan 0.000 0.519 175 V N 2.756 122.055 119.914 -1.025 0.000 2.427 175 V HA -0.274 3.846 4.120 0.000 0.000 0.248 175 V C 2.366 178.287 176.094 -0.288 0.000 1.051 175 V CA 2.465 64.249 62.300 -0.861 0.000 1.048 175 V CB -0.849 30.363 31.823 -1.018 0.000 0.666 175 V HN 0.366 nan 8.190 nan 0.000 0.456 176 I N -1.355 119.123 120.570 -0.153 0.000 3.956 176 I HA 0.542 4.713 4.170 0.000 0.000 0.333 176 I C 1.132 177.354 176.117 0.175 0.000 1.302 176 I CA -0.061 61.268 61.300 0.048 0.000 1.122 176 I CB -0.375 37.758 38.000 0.221 0.000 1.013 176 I HN 0.031 nan 8.210 nan 0.000 0.405 177 A N 1.422 124.337 122.820 0.158 0.000 2.429 177 A HA 0.655 4.975 4.320 0.000 0.000 0.242 177 A C 0.603 178.463 177.584 0.460 0.000 1.088 177 A CA 0.442 52.684 52.037 0.341 0.000 0.784 177 A CB -0.334 18.903 19.000 0.397 0.000 1.038 177 A HN 0.502 nan 8.150 nan 0.000 0.501 178 G N -1.281 107.831 108.800 0.520 0.000 2.816 178 G HA2 0.488 4.449 3.960 0.000 0.000 0.288 178 G HA3 0.488 4.449 3.960 0.000 0.000 0.288 178 G C -0.280 174.879 174.900 0.432 0.000 1.334 178 G CA 0.221 45.541 45.100 0.368 0.000 0.978 178 G HN 0.664 nan 8.290 nan 0.000 0.493 179 D N -1.086 119.358 120.400 0.073 0.000 2.339 179 D HA 0.056 4.696 4.640 0.000 0.000 0.217 179 D C 0.743 177.113 176.300 0.117 0.000 1.050 179 D CA 0.090 53.999 54.000 -0.151 0.000 0.856 179 D CB 0.164 40.723 40.800 -0.401 0.000 0.922 179 D HN 0.169 nan 8.370 nan 0.000 0.518 180 L N 0.476 121.869 121.223 0.284 0.000 2.331 180 L HA 0.643 4.983 4.340 0.000 0.000 0.275 180 L C 0.315 177.447 176.870 0.437 0.000 1.022 180 L CA -1.553 53.472 54.840 0.309 0.000 0.812 180 L CB 1.714 43.900 42.059 0.211 0.000 1.257 180 L HN -0.103 nan 8.230 nan 0.000 0.435 181 A N 1.024 124.112 122.820 0.447 0.000 2.425 181 A HA 0.424 4.744 4.320 0.000 0.000 0.249 181 A C 1.092 178.806 177.584 0.217 0.000 1.084 181 A CA 0.239 52.508 52.037 0.386 0.000 0.781 181 A CB 0.617 19.930 19.000 0.521 0.000 1.019 181 A HN 0.967 nan 8.150 nan 0.000 0.490 182 G N 0.387 109.254 108.800 0.112 0.000 2.813 182 G HA2 0.335 4.295 3.960 0.000 0.000 0.209 182 G HA3 0.335 4.295 3.960 0.000 0.000 0.209 182 G C 0.503 175.431 174.900 0.047 0.000 1.150 182 G CA 1.012 46.150 45.100 0.064 0.000 0.785 182 G HN 1.690 nan 8.290 nan 0.000 0.535 183 S N -2.370 113.368 115.700 0.064 0.000 2.543 183 S HA 0.597 5.067 4.470 0.000 0.000 0.274 183 S C 0.717 175.350 174.600 0.054 0.000 1.149 183 S CA 0.144 58.367 58.200 0.039 0.000 0.866 183 S CB 1.177 64.379 63.200 0.002 0.000 1.111 183 S HN 0.395 nan 8.310 nan 0.000 0.457 184 G N 2.396 111.221 108.800 0.042 0.000 2.798 184 G HA2 -0.123 3.838 3.960 0.000 0.000 0.202 184 G HA3 -0.123 3.838 3.960 0.000 0.000 0.202 184 G C 1.180 176.088 174.900 0.013 0.000 1.432 184 G CA 0.676 45.801 45.100 0.042 0.000 0.861 184 G HN 1.019 nan 8.290 nan 0.000 0.598 185 N N 0.076 118.773 118.700 -0.005 0.000 2.205 185 N HA -0.153 4.587 4.740 0.000 0.000 0.186 185 N C 1.841 177.316 175.510 -0.058 0.000 1.015 185 N CA 1.908 54.942 53.050 -0.026 0.000 0.862 185 N CB -0.692 37.781 38.487 -0.023 0.000 0.986 185 N HN 0.427 nan 8.380 nan 0.000 0.429 186 T N -3.356 111.161 114.554 -0.061 0.000 3.160 186 T HA 0.029 4.379 4.350 0.000 0.000 0.257 186 T C 0.702 175.295 174.700 -0.179 0.000 1.147 186 T CA 0.570 62.611 62.100 -0.099 0.000 1.064 186 T CB -0.414 68.410 68.868 -0.073 0.000 0.949 186 T HN 0.233 nan 8.240 nan 0.000 0.526 187 T N 2.090 116.516 114.554 -0.212 0.000 4.040 187 T HA -0.194 4.156 4.350 0.000 0.000 0.341 187 T C 0.088 174.453 174.700 -0.558 0.000 0.758 187 T CA 0.575 62.389 62.100 -0.477 0.000 1.893 187 T CB -2.177 66.306 68.868 -0.641 0.000 1.886 187 T HN 0.727 nan 8.240 nan 0.000 0.833 188 N N 0.113 118.672 118.700 -0.235 0.000 2.482 188 N HA 0.319 5.059 4.740 0.000 0.000 0.260 188 N C 0.301 175.730 175.510 -0.135 0.000 1.236 188 N CA -0.341 52.600 53.050 -0.182 0.000 0.938 188 N CB 0.578 39.007 38.487 -0.098 0.000 1.128 188 N HN 0.368 nan 8.380 nan 0.000 0.448 189 I N 1.275 121.700 120.570 -0.241 0.000 2.396 189 I HA 0.095 4.266 4.170 0.000 0.000 0.289 189 I C 1.018 177.037 176.117 -0.162 0.000 1.056 189 I CA -0.198 60.824 61.300 -0.463 0.000 1.365 189 I CB 0.720 38.377 38.000 -0.572 0.000 1.407 189 I HN 0.484 nan 8.210 nan 0.000 0.509 190 G N 4.494 113.259 108.800 -0.059 0.000 2.377 190 G HA2 0.402 4.362 3.960 0.000 0.000 0.299 190 G HA3 0.402 4.362 3.960 0.000 0.000 0.299 190 G C 0.225 175.243 174.900 0.196 0.000 1.150 190 G CA -0.401 44.757 45.100 0.097 0.000 0.847 190 G HN 0.685 nan 8.290 nan 0.000 0.501 191 S N 1.950 117.793 115.700 0.238 0.000 2.502 191 S HA 0.354 4.824 4.470 0.000 0.000 0.251 191 S C 0.533 175.319 174.600 0.311 0.000 1.254 191 S CA -0.466 57.939 58.200 0.342 0.000 0.989 191 S CB 0.329 63.850 63.200 0.535 0.000 1.015 191 S HN 0.501 nan 8.310 nan 0.000 0.529 192 I N 0.527 121.308 120.570 0.352 0.000 2.392 192 I HA 0.235 4.405 4.170 0.000 0.000 0.295 192 I C 0.025 176.277 176.117 0.225 0.000 0.985 192 I CA -0.570 60.842 61.300 0.187 0.000 1.221 192 I CB 1.136 39.148 38.000 0.020 0.000 1.366 192 I HN 0.750 nan 8.210 nan 0.000 0.467 193 H N 6.774 125.865 119.070 0.035 0.000 2.934 193 H HA 0.555 5.112 4.556 0.000 0.000 0.273 193 H C -0.524 174.758 175.328 -0.077 0.000 1.121 193 H CA -0.434 55.623 56.048 0.016 0.000 1.451 193 H CB 0.493 30.249 29.762 -0.010 0.000 1.469 193 H HN 0.731 nan 8.280 nan 0.000 0.476 194 A N 3.902 126.776 122.820 0.090 0.000 2.533 194 A HA 0.335 4.655 4.320 0.000 0.000 0.293 194 A C -1.390 176.202 177.584 0.013 0.000 1.228 194 A CA -0.814 51.152 52.037 -0.119 0.000 0.689 194 A CB 0.954 19.685 19.000 -0.450 0.000 1.303 194 A HN 0.786 nan 8.150 nan 0.000 0.444 195 H N -1.201 117.865 119.070 -0.007 0.000 2.508 195 H HA 0.396 4.952 4.556 0.000 0.000 0.358 195 H C 0.827 176.307 175.328 0.253 0.000 1.212 195 H CA 0.868 56.987 56.048 0.118 0.000 1.356 195 H CB 0.499 30.287 29.762 0.043 0.000 1.525 195 H HN 0.708 nan 8.280 nan 0.000 0.578 196 Y N 2.124 122.617 120.300 0.322 0.000 2.002 196 Y HA -0.395 4.155 4.550 0.000 0.000 0.268 196 Y C 2.381 178.393 175.900 0.187 0.000 1.177 196 Y CA 2.410 60.684 58.100 0.290 0.000 1.111 196 Y CB -0.281 38.286 38.460 0.178 0.000 0.952 196 Y HN 0.592 nan 8.280 nan 0.000 0.491 197 K N 0.609 121.015 120.400 0.011 0.000 2.090 197 K HA -0.275 4.045 4.320 0.000 0.000 0.218 197 K C 1.683 178.161 176.600 -0.203 0.000 1.055 197 K CA 2.491 58.703 56.287 -0.125 0.000 0.941 197 K CB -0.823 31.676 32.500 -0.003 0.000 0.722 197 K HN 0.511 nan 8.250 nan 0.000 0.458 198 D N -0.905 119.392 120.400 -0.171 0.000 2.144 198 D HA -0.140 4.500 4.640 0.000 0.000 0.199 198 D C 1.855 177.919 176.300 -0.393 0.000 0.984 198 D CA 1.133 54.967 54.000 -0.276 0.000 0.834 198 D CB -0.274 40.332 40.800 -0.323 0.000 0.955 198 D HN 0.208 nan 8.370 nan 0.000 0.465 199 F N 0.659 120.359 119.950 -0.416 0.000 2.102 199 F HA -0.155 4.372 4.527 0.000 0.000 0.298 199 F C 2.595 177.942 175.800 -0.754 0.000 1.105 199 F CA 0.566 58.146 58.000 -0.700 0.000 1.239 199 F CB -0.834 37.473 39.000 -1.154 0.000 0.991 199 F HN -0.171 nan 8.300 nan 0.000 0.474 200 V N -0.229 119.374 119.914 -0.518 0.000 2.332 200 V HA -0.279 3.842 4.120 0.000 0.000 0.248 200 V C 1.888 177.860 176.094 -0.203 0.000 1.055 200 V CA 2.042 64.140 62.300 -0.337 0.000 1.038 200 V CB -0.453 31.153 31.823 -0.361 0.000 0.651 200 V HN 0.339 nan 8.190 nan 0.000 0.450 201 E N -0.819 119.253 120.200 -0.213 0.000 2.489 201 E HA 0.195 4.545 4.350 0.000 0.000 0.193 201 E C 1.479 177.979 176.600 -0.167 0.000 1.057 201 E CA 0.483 56.785 56.400 -0.162 0.000 0.866 201 E CB 0.237 29.849 29.700 -0.147 0.000 0.916 201 E HN 0.648 nan 8.360 nan 0.000 0.500 202 G N 2.499 111.174 108.800 -0.208 0.000 2.198 202 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 202 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 202 G C 0.175 174.954 174.900 -0.200 0.000 1.025 202 G CA 0.029 45.002 45.100 -0.212 0.000 0.769 202 G HN -0.002 nan 8.290 nan 0.000 0.507 203 K N 1.420 121.690 120.400 -0.217 0.000 2.620 203 K HA 0.321 4.641 4.320 0.000 0.000 0.234 203 K C 1.577 178.059 176.600 -0.196 0.000 1.194 203 K CA 0.334 56.509 56.287 -0.187 0.000 1.186 203 K CB -0.630 31.754 32.500 -0.192 0.000 1.270 203 K HN 0.568 nan 8.250 nan 0.000 0.235 204 G N -0.192 108.509 108.800 -0.165 0.000 2.525 204 G HA2 0.215 4.175 3.960 0.000 0.000 0.276 204 G HA3 0.215 4.175 3.960 0.000 0.000 0.276 204 G C 0.918 175.761 174.900 -0.094 0.000 1.388 204 G CA -0.483 44.539 45.100 -0.129 0.000 1.050 204 G HN 0.401 nan 8.290 nan 0.000 0.520 205 I N -1.787 118.743 120.570 -0.067 0.000 3.971 205 I HA 0.253 4.423 4.170 0.000 0.000 0.303 205 I C -0.086 175.890 176.117 -0.234 0.000 1.233 205 I CA -0.076 61.105 61.300 -0.198 0.000 1.346 205 I CB 0.364 38.157 38.000 -0.345 0.000 1.273 205 I HN 0.107 nan 8.210 nan 0.000 0.448 206 F N 2.071 122.083 119.950 0.105 0.000 2.396 206 F HA 0.111 4.638 4.527 0.000 0.000 0.343 206 F C 1.327 177.285 175.800 0.264 0.000 1.104 206 F CA -0.303 57.812 58.000 0.191 0.000 1.161 206 F CB 0.498 39.694 39.000 0.327 0.000 1.146 206 F HN -0.049 nan 8.300 nan 0.000 0.522 207 D N 0.616 121.234 120.400 0.363 0.000 2.371 207 D HA -0.024 4.616 4.640 0.000 0.000 0.221 207 D C 0.523 177.022 176.300 0.331 0.000 0.986 207 D CA 0.787 54.964 54.000 0.294 0.000 0.899 207 D CB 0.130 41.042 40.800 0.186 0.000 0.902 207 D HN 0.462 nan 8.370 nan 0.000 0.530 208 S N -1.544 114.358 115.700 0.336 0.000 2.656 208 S HA 0.131 4.602 4.470 0.000 0.000 0.265 208 S C 0.422 174.717 174.600 -0.508 0.000 1.132 208 S CA -0.816 57.315 58.200 -0.116 0.000 0.819 208 S CB 1.734 64.883 63.200 -0.085 0.000 1.119 208 S HN -0.083 nan 8.310 nan 0.000 0.476 209 E N 0.243 119.716 120.200 -1.212 0.000 2.285 209 E HA -0.036 4.314 4.350 0.000 0.000 0.194 209 E C 0.515 176.984 176.600 -0.218 0.000 0.997 209 E CA 1.474 57.280 56.400 -0.990 0.000 0.845 209 E CB -0.295 28.606 29.700 -1.333 0.000 0.782 209 E HN 0.610 nan 8.360 nan 0.000 0.491 210 D N 0.603 120.915 120.400 -0.147 0.000 2.162 210 D HA -0.135 4.506 4.640 0.000 0.000 0.203 210 D C 1.603 177.943 176.300 0.067 0.000 0.967 210 D CA 0.942 54.941 54.000 -0.002 0.000 0.840 210 D CB -0.119 40.689 40.800 0.015 0.000 0.972 210 D HN 0.286 nan 8.370 nan 0.000 0.482 211 E N -0.553 119.720 120.200 0.122 0.000 2.110 211 E HA -0.191 4.159 4.350 0.000 0.000 0.193 211 E C 1.706 178.370 176.600 0.107 0.000 0.988 211 E CA 0.562 57.114 56.400 0.253 0.000 0.804 211 E CB -0.076 29.865 29.700 0.401 0.000 0.745 211 E HN 0.285 nan 8.360 nan 0.000 0.458 212 F N 1.012 120.778 119.950 -0.305 0.000 2.113 212 F HA -0.104 4.423 4.527 0.000 0.000 0.297 212 F C 1.825 177.418 175.800 -0.345 0.000 1.103 212 F CA 1.173 58.635 58.000 -0.897 0.000 1.248 212 F CB -0.425 38.255 39.000 -0.533 0.000 0.999 212 F HN -0.028 nan 8.300 nan 0.000 0.475 213 L N 0.309 121.308 121.223 -0.374 0.000 2.017 213 L HA -0.225 4.116 4.340 0.000 0.000 0.208 213 L C 2.341 179.053 176.870 -0.265 0.000 1.073 213 L CA 1.978 56.565 54.840 -0.421 0.000 0.745 213 L CB -0.784 41.229 42.059 -0.076 0.000 0.894 213 L HN 0.233 nan 8.230 nan 0.000 0.432 214 D N -0.878 119.459 120.400 -0.106 0.000 2.144 214 D HA -0.274 4.366 4.640 0.000 0.000 0.200 214 D C 2.063 178.305 176.300 -0.097 0.000 0.978 214 D CA 1.155 55.163 54.000 0.014 0.000 0.833 214 D CB -0.143 40.775 40.800 0.196 0.000 0.961 214 D HN 0.330 nan 8.370 nan 0.000 0.470 215 Y N -0.497 119.532 120.300 -0.452 0.000 2.165 215 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 215 Y C 1.837 177.380 175.900 -0.594 0.000 1.155 215 Y CA 2.012 59.633 58.100 -0.798 0.000 1.164 215 Y CB -0.562 37.432 38.460 -0.777 0.000 0.978 215 Y HN 0.045 nan 8.280 nan 0.000 0.513 216 W N -0.315 120.746 121.300 -0.399 0.000 2.658 216 W HA 0.118 4.778 4.660 0.000 0.000 0.263 216 W C 2.428 178.737 176.519 -0.351 0.000 1.274 216 W CA 0.252 57.321 57.345 -0.459 0.000 1.343 216 W CB -0.017 29.145 29.460 -0.496 0.000 1.106 216 W HN -0.207 nan 8.180 nan 0.000 0.615 217 R N 0.328 120.774 120.500 -0.090 0.000 2.275 217 R HA 0.004 4.344 4.340 0.000 0.000 0.199 217 R C 0.990 177.261 176.300 -0.049 0.000 0.989 217 R CA 0.749 56.812 56.100 -0.061 0.000 1.016 217 R CB -0.095 30.169 30.300 -0.059 0.000 0.918 217 R HN 0.176 nan 8.270 nan 0.000 0.473 218 N N -0.863 117.780 118.700 -0.096 0.000 2.184 218 N HA -0.050 4.690 4.740 0.000 0.000 0.206 218 N C -0.859 174.434 175.510 -0.361 0.000 1.151 218 N CA -0.023 52.949 53.050 -0.131 0.000 0.878 218 N CB 0.618 39.104 38.487 -0.001 0.000 1.014 218 N HN 0.047 nan 8.380 nan 0.000 0.512 219 Y N 3.178 123.130 120.300 -0.579 0.000 2.496 219 Y HA 0.033 4.583 4.550 0.000 0.000 0.334 219 Y C 0.670 176.267 175.900 -0.505 0.000 1.080 219 Y CA -0.303 57.329 58.100 -0.780 0.000 1.355 219 Y CB 0.278 38.243 38.460 -0.826 0.000 1.193 219 Y HN -0.096 nan 8.280 nan 0.000 0.523 220 E N 5.671 125.384 120.200 -0.811 0.000 2.373 220 E HA 0.026 4.376 4.350 0.000 0.000 0.267 220 E C 0.880 177.247 176.600 -0.389 0.000 1.032 220 E CA -0.100 55.993 56.400 -0.512 0.000 0.889 220 E CB 0.659 30.069 29.700 -0.484 0.000 0.984 220 E HN 0.761 nan 8.360 nan 0.000 0.425 221 R N 0.605 121.051 120.500 -0.091 0.000 2.200 221 R HA 0.057 4.397 4.340 0.000 0.000 0.208 221 R C 0.350 176.637 176.300 -0.022 0.000 1.033 221 R CA 0.500 56.650 56.100 0.083 0.000 1.000 221 R CB -0.190 30.184 30.300 0.124 0.000 0.906 221 R HN 0.148 nan 8.270 nan 0.000 0.462 222 T N 1.616 116.105 114.554 -0.109 0.000 2.744 222 T HA 0.134 4.484 4.350 0.000 0.000 0.291 222 T C 0.927 175.529 174.700 -0.162 0.000 0.957 222 T CA -0.448 61.587 62.100 -0.107 0.000 1.002 222 T CB 1.814 70.626 68.868 -0.093 0.000 0.919 222 T HN 0.169 nan 8.240 nan 0.000 0.468 223 S N 2.702 118.333 115.700 -0.115 0.000 2.442 223 S HA -0.223 4.247 4.470 0.000 0.000 0.236 223 S C 1.920 176.448 174.600 -0.120 0.000 1.007 223 S CA 0.683 58.810 58.200 -0.121 0.000 0.965 223 S CB -0.294 62.871 63.200 -0.059 0.000 0.773 223 S HN 0.830 nan 8.310 nan 0.000 0.504 224 Q N 0.799 120.537 119.800 -0.102 0.000 2.083 224 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 224 Q C 2.066 177.998 176.000 -0.113 0.000 0.969 224 Q CA 0.839 56.589 55.803 -0.088 0.000 0.838 224 Q CB -0.223 28.475 28.738 -0.066 0.000 0.900 224 Q HN 0.423 nan 8.270 nan 0.000 0.436 225 L N 1.435 122.570 121.223 -0.146 0.000 2.093 225 L HA -0.098 4.242 4.340 0.000 0.000 0.208 225 L C 2.454 179.185 176.870 -0.233 0.000 1.085 225 L CA 1.737 56.474 54.840 -0.171 0.000 0.755 225 L CB -0.710 41.243 42.059 -0.177 0.000 0.904 225 L HN 0.358 nan 8.230 nan 0.000 0.435 226 R N -0.973 119.344 120.500 -0.306 0.000 2.148 226 R HA -0.089 4.251 4.340 0.000 0.000 0.223 226 R C 1.408 177.570 176.300 -0.231 0.000 1.088 226 R CA 0.692 56.563 56.100 -0.382 0.000 0.985 226 R CB -0.574 29.409 30.300 -0.529 0.000 0.880 226 R HN 0.148 nan 8.270 nan 0.000 0.451 227 N N 1.918 120.524 118.700 -0.157 0.000 2.668 227 N HA -0.096 4.644 4.740 0.000 0.000 0.201 227 N C -0.770 174.699 175.510 -0.068 0.000 1.408 227 N CA 0.848 53.843 53.050 -0.092 0.000 0.905 227 N CB 0.003 38.450 38.487 -0.067 0.000 1.093 227 N HN 0.442 nan 8.380 nan 0.000 0.453 228 D N -3.370 116.980 120.400 -0.084 0.000 3.048 228 D HA 0.081 4.721 4.640 0.000 0.000 0.290 228 D C 0.511 176.788 176.300 -0.038 0.000 1.667 228 D CA -0.255 53.719 54.000 -0.043 0.000 0.835 228 D CB -0.357 40.424 40.800 -0.031 0.000 1.438 228 D HN 0.119 nan 8.370 nan 0.000 0.463 229 K N -0.407 119.935 120.400 -0.096 0.000 2.774 229 K HA 0.280 4.600 4.320 0.000 0.000 0.242 229 K C -1.225 175.296 176.600 -0.132 0.000 1.832 229 K CA -0.073 56.125 56.287 -0.148 0.000 1.017 229 K CB 1.037 33.341 32.500 -0.326 0.000 2.161 229 K HN 0.048 nan 8.250 nan 0.000 0.378 230 Y N -0.487 119.635 120.300 -0.296 0.000 2.474 230 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 230 Y C -1.019 174.799 175.900 -0.137 0.000 1.160 230 Y CA -0.936 57.044 58.100 -0.201 0.000 1.056 230 Y CB 0.782 39.136 38.460 -0.176 0.000 1.330 230 Y HN 0.165 nan 8.280 nan 0.000 0.447 231 N N 2.247 121.047 118.700 0.167 0.000 2.159 231 N HA 0.089 4.829 4.740 0.000 0.000 0.217 231 N C -1.128 174.558 175.510 0.294 0.000 1.223 231 N CA 0.123 53.268 53.050 0.159 0.000 0.896 231 N CB 0.604 39.128 38.487 0.061 0.000 1.064 231 N HN 0.867 nan 8.380 nan 0.000 0.518 232 N N -0.889 118.014 118.700 0.339 0.000 3.185 232 N HA 0.067 4.807 4.740 0.000 0.000 0.238 232 N C 0.302 175.909 175.510 0.162 0.000 1.451 232 N CA -0.705 52.468 53.050 0.206 0.000 0.888 232 N CB 0.545 39.087 38.487 0.092 0.000 1.413 232 N HN -0.251 nan 8.380 nan 0.000 0.511 233 I N 0.431 120.918 120.570 -0.139 0.000 2.300 233 I HA -0.278 3.892 4.170 0.000 0.000 0.252 233 I C 1.359 177.462 176.117 -0.023 0.000 1.119 233 I CA 2.075 63.226 61.300 -0.248 0.000 1.384 233 I CB -0.588 37.130 38.000 -0.471 0.000 1.062 233 I HN 0.612 nan 8.210 nan 0.000 0.426 234 S N 0.037 115.736 115.700 -0.001 0.000 2.362 234 S HA -0.100 4.370 4.470 0.000 0.000 0.221 234 S C 1.748 176.373 174.600 0.041 0.000 1.032 234 S CA 1.035 59.246 58.200 0.018 0.000 0.973 234 S CB -0.601 62.604 63.200 0.008 0.000 0.849 234 S HN 0.587 nan 8.310 nan 0.000 0.465 235 E N 0.554 120.809 120.200 0.092 0.000 2.153 235 E HA -0.190 4.160 4.350 0.000 0.000 0.194 235 E C 1.771 178.437 176.600 0.109 0.000 0.988 235 E CA 1.221 57.689 56.400 0.113 0.000 0.811 235 E CB -0.331 29.463 29.700 0.157 0.000 0.746 235 E HN 0.676 nan 8.360 nan 0.000 0.466 236 Y N 1.999 122.249 120.300 -0.083 0.000 2.133 236 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 236 Y C 2.188 178.027 175.900 -0.101 0.000 1.134 236 Y CA 1.608 59.500 58.100 -0.347 0.000 1.133 236 Y CB 0.004 38.113 38.460 -0.585 0.000 0.987 236 Y HN -0.206 nan 8.280 nan 0.000 0.502 237 R N 0.512 120.927 120.500 -0.142 0.000 2.105 237 R HA -0.173 4.167 4.340 0.000 0.000 0.239 237 R C 2.099 178.018 176.300 -0.636 0.000 1.135 237 R CA 1.705 57.641 56.100 -0.274 0.000 0.967 237 R CB -0.609 29.679 30.300 -0.021 0.000 0.861 237 R HN 0.551 nan 8.270 nan 0.000 0.442 238 N N 0.008 118.417 118.700 -0.486 0.000 2.006 238 N HA -0.250 4.490 4.740 0.000 0.000 0.196 238 N C 1.542 176.606 175.510 -0.744 0.000 1.057 238 N CA 1.478 54.131 53.050 -0.661 0.000 0.853 238 N CB -0.355 38.014 38.487 -0.196 0.000 1.051 238 N HN 0.250 nan 8.380 nan 0.000 0.423 239 W N 2.573 123.567 121.300 -0.510 0.000 2.258 239 W HA -0.185 4.476 4.660 0.000 0.000 0.302 239 W C 1.396 177.644 176.519 -0.451 0.000 1.241 239 W CA 1.141 58.258 57.345 -0.381 0.000 1.246 239 W CB -0.248 29.027 29.460 -0.309 0.000 1.134 239 W HN 0.130 nan 8.180 nan 0.000 0.531 240 I N 0.513 120.707 120.570 -0.626 0.000 3.456 240 I HA -0.106 4.064 4.170 0.000 0.000 0.291 240 I C -0.485 175.521 176.117 -0.185 0.000 1.307 240 I CA 0.847 61.830 61.300 -0.528 0.000 1.333 240 I CB -2.196 35.573 38.000 -0.384 0.000 1.032 240 I HN -0.077 nan 8.210 nan 0.000 0.506 241 Y N 0.000 120.167 120.300 -0.222 0.000 2.660 241 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 241 Y CA 0.000 58.008 58.100 -0.154 0.000 1.940 241 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758