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 1tb3_1_G DATA FIRST_RESID 1 DATA SEQUENCE PLVCLADFKA HAQKQLSKTS WDFIEGEADD GITYSENIAA FKRIRLRPRY DATA SEQUENCE LRDMSKVDTR TTIQGQEISA PICISPTAFH SIAWPDGEKS TARAAQEANI DATA SEQUENCE CYVISSYASY SLEDIVAAAP EGFRWFQLYM KSDWDFNKQM VQRAEALGFK DATA SEQUENCE ALVITIDTPV LGNRRRDKRN QLNLEAXXXX XXXRALKEXX XXXXXXXXXX DATA SEQUENCE XASFCWNDLS LLQSITRLPI ILKGILTKED AELAMKHNVQ GIVVSNHGGR DATA SEQUENCE QLDEVSASID ALREVVAAVK GKIEVYMDGG VRTGTDVLKA LALGARCIFL DATA SEQUENCE GRPILWGLAC KGEDGVKEVL DILTAELHRC MTLSGCQSVA EISPDLIQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.202 177.300 -0.163 0.000 1.155 1 P CA 0.000 63.025 63.100 -0.126 0.000 0.800 1 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 2 L N 1.474 122.551 121.223 -0.245 0.000 2.268 2 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 2 L C 1.480 178.298 176.870 -0.086 0.000 1.064 2 L CA -0.521 54.130 54.840 -0.316 0.000 0.824 2 L CB 1.264 42.815 42.059 -0.846 0.000 1.202 2 L HN 0.361 nan 8.230 nan 0.000 0.433 3 V N -0.386 119.517 119.914 -0.018 0.000 3.578 3 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 3 V C 0.482 176.634 176.094 0.096 0.000 1.376 3 V CA -0.087 62.240 62.300 0.044 0.000 1.083 3 V CB -0.157 31.672 31.823 0.011 0.000 0.911 3 V HN 0.873 nan 8.190 nan 0.000 0.433 4 C N -3.056 116.334 119.300 0.151 0.000 3.320 4 C HA 0.688 5.147 4.460 -0.000 0.000 0.335 4 C C 0.895 176.057 174.990 0.287 0.000 1.430 4 C CA -0.609 58.507 59.018 0.162 0.000 1.271 4 C CB 0.959 28.753 27.740 0.089 0.000 1.609 4 C HN 0.167 nan 8.230 nan 0.000 0.457 5 L N 1.799 123.161 121.223 0.232 0.000 2.083 5 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 5 L C 2.863 179.932 176.870 0.332 0.000 1.083 5 L CA 2.698 57.739 54.840 0.335 0.000 0.752 5 L CB -1.004 41.217 42.059 0.271 0.000 0.899 5 L HN 0.960 nan 8.230 nan 0.000 0.433 6 A N -0.686 122.238 122.820 0.172 0.000 1.940 6 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 6 A C 1.985 179.555 177.584 -0.023 0.000 1.176 6 A CA 1.976 54.033 52.037 0.034 0.000 0.631 6 A CB -0.598 18.419 19.000 0.028 0.000 0.814 6 A HN 0.401 nan 8.150 nan 0.000 0.446 7 D N -0.980 119.440 120.400 0.035 0.000 2.144 7 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 7 D C 1.469 177.705 176.300 -0.107 0.000 0.978 7 D CA 0.933 54.897 54.000 -0.061 0.000 0.833 7 D CB -0.417 40.318 40.800 -0.109 0.000 0.961 7 D HN 0.497 nan 8.370 nan 0.000 0.470 8 F N 1.228 121.170 119.950 -0.014 0.000 2.234 8 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 8 F C 2.325 178.057 175.800 -0.113 0.000 1.087 8 F CA 0.888 58.917 58.000 0.049 0.000 1.340 8 F CB -0.088 39.038 39.000 0.209 0.000 1.031 8 F HN -0.138 nan 8.300 nan 0.000 0.500 9 K N 0.560 120.756 120.400 -0.340 0.000 2.002 9 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 9 K C 2.334 178.647 176.600 -0.478 0.000 1.048 9 K CA 1.324 56.982 56.287 -1.049 0.000 0.930 9 K CB -0.402 31.261 32.500 -1.395 0.000 0.714 9 K HN 0.169 nan 8.250 nan 0.000 0.438 10 A N 1.149 123.781 122.820 -0.312 0.000 1.908 10 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 10 A C 2.217 179.646 177.584 -0.260 0.000 1.181 10 A CA 1.805 53.686 52.037 -0.260 0.000 0.627 10 A CB -0.995 17.909 19.000 -0.160 0.000 0.818 10 A HN 0.569 nan 8.150 nan 0.000 0.445 11 H N -0.384 118.531 119.070 -0.258 0.000 2.395 11 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 11 H C 2.349 177.574 175.328 -0.172 0.000 1.070 11 H CA 1.332 57.253 56.048 -0.211 0.000 1.356 11 H CB -0.127 29.504 29.762 -0.218 0.000 1.401 11 H HN 0.426 nan 8.280 nan 0.000 0.524 12 A N 1.033 123.840 122.820 -0.022 0.000 1.908 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 12 A C 2.445 179.946 177.584 -0.139 0.000 1.181 12 A CA 1.948 54.041 52.037 0.094 0.000 0.627 12 A CB -0.842 18.377 19.000 0.364 0.000 0.818 12 A HN 0.620 nan 8.150 nan 0.000 0.445 13 Q N 0.003 119.388 119.800 -0.691 0.000 2.045 13 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 13 Q C 1.959 177.643 176.000 -0.527 0.000 0.991 13 Q CA 2.408 57.518 55.803 -1.155 0.000 0.851 13 Q CB -0.219 27.528 28.738 -1.652 0.000 0.911 13 Q HN 0.702 nan 8.270 nan 0.000 0.418 14 K N -0.225 119.910 120.400 -0.441 0.000 2.063 14 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 14 K C 2.054 178.536 176.600 -0.196 0.000 1.048 14 K CA 1.573 57.671 56.287 -0.315 0.000 0.928 14 K CB -0.097 32.180 32.500 -0.371 0.000 0.713 14 K HN 0.179 nan 8.250 nan 0.000 0.442 15 Q N 0.290 119.994 119.800 -0.159 0.000 2.515 15 Q HA 0.143 4.483 4.340 -0.000 0.000 0.212 15 Q C -0.240 175.792 176.000 0.053 0.000 0.970 15 Q CA 0.608 56.399 55.803 -0.021 0.000 0.941 15 Q CB 0.087 28.868 28.738 0.071 0.000 0.998 15 Q HN 0.217 nan 8.270 nan 0.000 0.518 16 L N -0.333 120.918 121.223 0.047 0.000 2.370 16 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 16 L C -0.028 176.904 176.870 0.103 0.000 1.002 16 L CA -1.150 53.769 54.840 0.132 0.000 0.818 16 L CB 2.011 44.238 42.059 0.280 0.000 1.325 16 L HN -0.095 nan 8.230 nan 0.000 0.418 17 S N 0.198 115.968 115.700 0.117 0.000 2.572 17 S HA 0.065 4.535 4.470 -0.000 0.000 0.279 17 S C 0.888 175.581 174.600 0.155 0.000 1.341 17 S CA -0.509 57.748 58.200 0.095 0.000 1.043 17 S CB 1.256 64.501 63.200 0.075 0.000 0.887 17 S HN 0.785 nan 8.310 nan 0.000 0.516 18 K N 1.578 122.054 120.400 0.125 0.000 2.173 18 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 18 K C 1.722 178.443 176.600 0.201 0.000 1.046 18 K CA 1.977 58.371 56.287 0.178 0.000 0.929 18 K CB -0.865 31.703 32.500 0.113 0.000 0.720 18 K HN 0.796 nan 8.250 nan 0.000 0.453 19 T N 0.101 114.739 114.554 0.140 0.000 2.674 19 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 19 T C 1.998 176.802 174.700 0.173 0.000 1.039 19 T CA 1.803 63.974 62.100 0.119 0.000 1.150 19 T CB -0.250 68.654 68.868 0.060 0.000 0.864 19 T HN 0.235 nan 8.240 nan 0.000 0.427 20 S N 0.008 115.825 115.700 0.196 0.000 2.383 20 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 20 S C 1.595 176.411 174.600 0.360 0.000 1.026 20 S CA 0.590 58.949 58.200 0.264 0.000 0.981 20 S CB -0.342 62.998 63.200 0.234 0.000 0.818 20 S HN 0.621 nan 8.310 nan 0.000 0.472 21 W N 2.543 123.942 121.300 0.165 0.000 2.381 21 W HA -0.129 4.531 4.660 -0.000 0.000 0.301 21 W C 0.981 177.584 176.519 0.140 0.000 1.205 21 W CA 1.156 58.594 57.345 0.155 0.000 1.285 21 W CB -0.280 29.240 29.460 0.099 0.000 1.133 21 W HN 0.247 nan 8.180 nan 0.000 0.521 22 D N 0.149 120.618 120.400 0.114 0.000 2.178 22 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 22 D C 1.776 178.055 176.300 -0.035 0.000 0.980 22 D CA 1.375 55.367 54.000 -0.013 0.000 0.842 22 D CB -0.890 39.966 40.800 0.093 0.000 0.948 22 D HN 0.235 nan 8.370 nan 0.000 0.472 23 F N 0.893 120.810 119.950 -0.055 0.000 2.206 23 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 23 F C 2.042 177.805 175.800 -0.062 0.000 1.090 23 F CA 0.924 58.906 58.000 -0.031 0.000 1.323 23 F CB -0.018 38.999 39.000 0.028 0.000 1.028 23 F HN -0.157 nan 8.300 nan 0.000 0.492 24 I N 0.092 120.519 120.570 -0.238 0.000 2.676 24 I HA -0.164 4.006 4.170 -0.000 0.000 0.259 24 I C 2.099 177.960 176.117 -0.427 0.000 1.194 24 I CA 0.691 61.780 61.300 -0.353 0.000 1.473 24 I CB -0.364 37.553 38.000 -0.138 0.000 1.096 24 I HN 0.210 nan 8.210 nan 0.000 0.443 25 E N 0.966 120.851 120.200 -0.524 0.000 2.024 25 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 25 E C 1.567 177.895 176.600 -0.453 0.000 0.974 25 E CA 0.947 57.029 56.400 -0.531 0.000 0.810 25 E CB -0.513 28.827 29.700 -0.600 0.000 0.775 25 E HN 0.378 nan 8.360 nan 0.000 0.453 26 G N 4.443 113.031 108.800 -0.353 0.000 2.424 26 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.294 26 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.294 26 G C 0.114 174.884 174.900 -0.217 0.000 0.939 26 G CA 0.823 45.777 45.100 -0.243 0.000 1.143 26 G HN 0.233 nan 8.290 nan 0.000 0.507 27 E N -0.280 119.745 120.200 -0.291 0.000 2.373 27 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 27 E C 0.404 176.955 176.600 -0.082 0.000 1.032 27 E CA -0.024 56.256 56.400 -0.200 0.000 0.889 27 E CB 1.088 30.633 29.700 -0.258 0.000 0.984 27 E HN 0.895 nan 8.360 nan 0.000 0.425 28 A N 3.927 126.732 122.820 -0.025 0.000 2.363 28 A HA 0.283 4.603 4.320 -0.000 0.000 0.270 28 A C 0.380 177.965 177.584 0.001 0.000 1.121 28 A CA 0.004 52.034 52.037 -0.011 0.000 0.800 28 A CB 0.082 19.081 19.000 -0.002 0.000 1.052 28 A HN 0.827 nan 8.150 nan 0.000 0.493 29 D N 1.039 121.438 120.400 -0.001 0.000 3.771 29 D HA -0.216 4.424 4.640 -0.000 0.000 0.145 29 D C 0.084 176.391 176.300 0.012 0.000 0.892 29 D CA 1.839 55.842 54.000 0.006 0.000 1.080 29 D CB -0.686 40.120 40.800 0.010 0.000 0.498 29 D HN 0.671 nan 8.370 nan 0.000 0.499 30 D N 1.393 121.805 120.400 0.021 0.000 2.371 30 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 30 D C 1.354 177.679 176.300 0.041 0.000 0.986 30 D CA 1.510 55.527 54.000 0.028 0.000 0.899 30 D CB -0.323 40.495 40.800 0.030 0.000 0.902 30 D HN 0.680 nan 8.370 nan 0.000 0.530 31 G N 1.287 110.114 108.800 0.044 0.000 2.273 31 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.280 31 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.280 31 G C 1.051 176.022 174.900 0.119 0.000 1.047 31 G CA 0.194 45.339 45.100 0.075 0.000 0.869 31 G HN 0.269 nan 8.290 nan 0.000 0.502 32 I N 0.328 120.953 120.570 0.091 0.000 2.233 32 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 32 I C 2.745 178.920 176.117 0.096 0.000 1.093 32 I CA 2.194 63.545 61.300 0.085 0.000 1.380 32 I CB -1.631 36.404 38.000 0.058 0.000 1.067 32 I HN 0.255 nan 8.210 nan 0.000 0.413 33 T N 0.516 115.129 114.554 0.099 0.000 2.867 33 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 33 T C 1.850 176.623 174.700 0.121 0.000 1.057 33 T CA 1.101 63.257 62.100 0.092 0.000 1.136 33 T CB -0.515 68.403 68.868 0.084 0.000 0.874 33 T HN 0.273 nan 8.240 nan 0.000 0.466 34 Y N 2.336 122.662 120.300 0.043 0.000 2.114 34 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 34 Y C 2.608 178.548 175.900 0.067 0.000 1.165 34 Y CA 1.542 59.672 58.100 0.051 0.000 1.148 34 Y CB -0.550 37.935 38.460 0.042 0.000 0.972 34 Y HN 0.119 nan 8.280 nan 0.000 0.504 35 S N -0.373 115.366 115.700 0.064 0.000 2.371 35 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 35 S C 1.826 176.417 174.600 -0.016 0.000 1.029 35 S CA 1.190 59.386 58.200 -0.008 0.000 0.978 35 S CB -0.351 62.904 63.200 0.091 0.000 0.833 35 S HN 0.495 nan 8.310 nan 0.000 0.466 36 E N 2.281 122.492 120.200 0.017 0.000 2.160 36 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 36 E C 1.667 178.265 176.600 -0.003 0.000 0.991 36 E CA 1.065 57.472 56.400 0.012 0.000 0.810 36 E CB -0.272 29.439 29.700 0.020 0.000 0.742 36 E HN 0.253 nan 8.360 nan 0.000 0.466 37 N N -0.108 118.585 118.700 -0.011 0.000 2.205 37 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 37 N C 1.696 177.264 175.510 0.096 0.000 1.015 37 N CA 1.264 54.319 53.050 0.008 0.000 0.862 37 N CB -0.097 38.395 38.487 0.008 0.000 0.986 37 N HN 0.336 nan 8.380 nan 0.000 0.429 38 I N 0.222 120.827 120.570 0.058 0.000 2.429 38 I HA -0.067 4.103 4.170 -0.000 0.000 0.247 38 I C 2.204 178.399 176.117 0.130 0.000 1.099 38 I CA 0.499 61.875 61.300 0.127 0.000 1.422 38 I CB -0.246 37.770 38.000 0.026 0.000 1.112 38 I HN -0.001 nan 8.210 nan 0.000 0.430 39 A N 0.981 123.839 122.820 0.062 0.000 1.940 39 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 39 A C 2.491 180.104 177.584 0.047 0.000 1.176 39 A CA 1.955 54.023 52.037 0.052 0.000 0.631 39 A CB -0.787 18.233 19.000 0.032 0.000 0.814 39 A HN 0.441 nan 8.150 nan 0.000 0.446 40 A N -1.451 121.377 122.820 0.014 0.000 1.933 40 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 40 A C 2.005 179.559 177.584 -0.050 0.000 1.175 40 A CA 1.370 53.376 52.037 -0.053 0.000 0.628 40 A CB -0.676 18.244 19.000 -0.133 0.000 0.814 40 A HN 0.516 nan 8.150 nan 0.000 0.444 41 F N 0.288 120.231 119.950 -0.011 0.000 2.113 41 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 41 F C 2.308 178.099 175.800 -0.015 0.000 1.103 41 F CA 1.350 59.342 58.000 -0.013 0.000 1.248 41 F CB 0.104 39.098 39.000 -0.009 0.000 0.999 41 F HN 0.026 nan 8.300 nan 0.000 0.475 42 K N 0.557 121.074 120.400 0.195 0.000 2.209 42 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 42 K C 1.839 178.475 176.600 0.060 0.000 1.048 42 K CA 1.116 57.464 56.287 0.102 0.000 0.940 42 K CB -0.529 32.015 32.500 0.074 0.000 0.729 42 K HN 0.358 nan 8.250 nan 0.000 0.451 43 R N 0.395 120.922 120.500 0.044 0.000 2.115 43 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 43 R C 0.954 177.252 176.300 -0.002 0.000 1.100 43 R CA 0.252 56.361 56.100 0.014 0.000 0.980 43 R CB -0.256 30.044 30.300 0.000 0.000 0.875 43 R HN 0.123 nan 8.270 nan 0.000 0.445 44 I N 2.425 122.995 120.570 -0.001 0.000 2.618 44 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 44 I C 0.472 176.571 176.117 -0.031 0.000 1.146 44 I CA 0.195 61.473 61.300 -0.036 0.000 1.425 44 I CB 0.371 38.353 38.000 -0.030 0.000 1.383 44 I HN -0.036 nan 8.210 nan 0.000 0.562 45 R N 6.652 127.113 120.500 -0.066 0.000 2.407 45 R HA 0.606 4.946 4.340 -0.000 0.000 0.303 45 R C -0.691 175.566 176.300 -0.072 0.000 0.981 45 R CA -0.916 55.153 56.100 -0.051 0.000 0.905 45 R CB 1.479 31.752 30.300 -0.045 0.000 1.099 45 R HN 0.541 nan 8.270 nan 0.000 0.459 46 L N 2.860 124.055 121.223 -0.047 0.000 2.343 46 L HA 0.515 4.854 4.340 -0.000 0.000 0.275 46 L C 0.585 177.420 176.870 -0.058 0.000 1.056 46 L CA -0.573 54.235 54.840 -0.054 0.000 0.804 46 L CB 1.031 43.069 42.059 -0.035 0.000 1.203 46 L HN 0.317 nan 8.230 nan 0.000 0.440 47 R N 2.899 123.355 120.500 -0.072 0.000 2.402 47 R HA 0.313 4.653 4.340 -0.000 0.000 0.290 47 R C -2.445 173.775 176.300 -0.134 0.000 1.321 47 R CA -1.568 54.484 56.100 -0.080 0.000 1.283 47 R CB 0.851 31.119 30.300 -0.054 0.000 1.111 47 R HN 0.363 nan 8.270 nan 0.000 0.578 48 P HA 0.179 nan 4.420 nan 0.000 0.274 48 P C -0.752 176.229 177.300 -0.531 0.000 1.231 48 P CA -0.479 62.375 63.100 -0.410 0.000 0.790 48 P CB 1.057 32.407 31.700 -0.583 0.000 0.951 49 R N 2.477 122.690 120.500 -0.478 0.000 2.409 49 R HA 0.401 4.741 4.340 -0.000 0.000 0.313 49 R C -0.201 175.921 176.300 -0.297 0.000 0.953 49 R CA -0.655 55.253 56.100 -0.319 0.000 0.849 49 R CB 0.427 30.642 30.300 -0.142 0.000 1.171 49 R HN 0.553 nan 8.270 nan 0.000 0.458 50 Y N 1.062 121.362 120.300 0.000 0.000 2.496 50 Y HA 0.320 4.870 4.550 -0.000 0.000 0.325 50 Y C 1.590 177.490 175.900 -0.001 0.000 1.271 50 Y CA -1.121 56.979 58.100 -0.001 0.000 1.368 50 Y CB 0.873 39.333 38.460 -0.000 0.000 1.415 50 Y HN 0.323 nan 8.280 nan 0.000 0.527 51 L N 0.067 121.413 121.223 0.204 0.000 3.843 51 L HA -0.281 4.059 4.340 -0.000 0.000 0.411 51 L C -0.425 176.485 176.870 0.066 0.000 1.205 51 L CA 0.468 55.368 54.840 0.100 0.000 0.945 51 L CB -1.472 40.636 42.059 0.081 0.000 1.929 51 L HN 0.648 nan 8.230 nan 0.000 0.934 52 R N 0.108 120.646 120.500 0.064 0.000 2.668 52 R HA 0.353 4.692 4.340 -0.000 0.000 0.279 52 R C 0.086 176.404 176.300 0.030 0.000 0.976 52 R CA -0.949 55.172 56.100 0.035 0.000 0.978 52 R CB 1.298 31.610 30.300 0.021 0.000 1.133 52 R HN -0.039 nan 8.270 nan 0.000 0.484 53 D N 2.337 122.748 120.400 0.019 0.000 2.342 53 D HA 0.006 4.645 4.640 -0.000 0.000 0.260 53 D C 0.105 176.411 176.300 0.011 0.000 1.278 53 D CA 0.265 54.275 54.000 0.016 0.000 0.910 53 D CB 0.637 41.444 40.800 0.012 0.000 1.079 53 D HN 0.215 nan 8.370 nan 0.000 0.496 54 M N 2.740 122.348 119.600 0.013 0.000 2.673 54 M HA 0.032 4.511 4.480 -0.000 0.000 0.334 54 M C 1.540 177.845 176.300 0.008 0.000 1.211 54 M CA -0.039 55.262 55.300 0.002 0.000 0.962 54 M CB -0.300 32.302 32.600 0.003 0.000 1.343 54 M HN 0.433 nan 8.290 nan 0.000 0.511 55 S N 0.090 115.799 115.700 0.015 0.000 2.419 55 S HA -0.012 4.457 4.470 -0.000 0.000 0.233 55 S C 0.830 175.449 174.600 0.032 0.000 1.016 55 S CA 0.861 59.076 58.200 0.025 0.000 0.974 55 S CB 0.100 63.312 63.200 0.020 0.000 0.786 55 S HN 0.271 nan 8.310 nan 0.000 0.492 56 K N 1.856 122.268 120.400 0.020 0.000 2.572 56 K HA 0.532 4.851 4.320 -0.000 0.000 0.244 56 K C -1.608 174.993 176.600 0.001 0.000 0.965 56 K CA -0.347 55.956 56.287 0.027 0.000 0.943 56 K CB 1.838 34.350 32.500 0.020 0.000 1.154 56 K HN 0.086 nan 8.250 nan 0.000 0.447 57 V N 2.518 122.427 119.914 -0.009 0.000 2.347 57 V HA 0.162 4.282 4.120 -0.000 0.000 0.280 57 V C -0.096 175.975 176.094 -0.038 0.000 1.021 57 V CA -0.775 61.454 62.300 -0.118 0.000 0.847 57 V CB 1.493 33.054 31.823 -0.436 0.000 0.990 57 V HN 0.512 nan 8.190 nan 0.000 0.444 58 D N 3.073 123.459 120.400 -0.025 0.000 2.274 58 D HA 0.232 4.872 4.640 -0.000 0.000 0.239 58 D C 0.643 176.947 176.300 0.006 0.000 1.104 58 D CA -0.017 53.990 54.000 0.013 0.000 0.840 58 D CB 2.193 42.998 40.800 0.008 0.000 1.100 58 D HN 0.502 nan 8.370 nan 0.000 0.477 59 T N 3.054 117.631 114.554 0.038 0.000 3.069 59 T HA 0.145 4.495 4.350 -0.000 0.000 0.252 59 T C 0.853 175.561 174.700 0.013 0.000 1.053 59 T CA -0.093 62.023 62.100 0.028 0.000 0.964 59 T CB 0.167 69.075 68.868 0.067 0.000 1.005 59 T HN 0.254 nan 8.240 nan 0.000 0.532 60 R N 0.910 121.417 120.500 0.012 0.000 2.615 60 R HA 0.579 4.918 4.340 -0.000 0.000 0.270 60 R C 0.092 176.398 176.300 0.010 0.000 1.081 60 R CA -0.015 56.088 56.100 0.006 0.000 1.154 60 R CB 1.008 31.311 30.300 0.005 0.000 1.063 60 R HN 0.092 nan 8.270 nan 0.000 0.519 61 T N -0.810 113.752 114.554 0.013 0.000 2.653 61 T HA 0.364 4.714 4.350 -0.000 0.000 0.306 61 T C -1.576 173.148 174.700 0.039 0.000 1.426 61 T CA -0.528 61.590 62.100 0.030 0.000 1.008 61 T CB 1.517 70.409 68.868 0.040 0.000 1.692 61 T HN 0.747 nan 8.240 nan 0.000 0.483 62 T N 0.257 114.853 114.554 0.069 0.000 2.903 62 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 62 T C -0.845 173.959 174.700 0.174 0.000 1.093 62 T CA -0.831 61.324 62.100 0.091 0.000 1.002 62 T CB 1.096 70.005 68.868 0.068 0.000 1.127 62 T HN 0.926 nan 8.240 nan 0.000 0.488 63 I N -0.476 120.240 120.570 0.243 0.000 2.499 63 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 63 I C -0.262 176.129 176.117 0.458 0.000 1.048 63 I CA -1.048 60.497 61.300 0.408 0.000 1.062 63 I CB 2.121 40.359 38.000 0.396 0.000 1.238 63 I HN 0.612 nan 8.210 nan 0.000 0.426 64 Q N 4.172 124.230 119.800 0.430 0.000 2.453 64 Q HA -0.240 4.100 4.340 -0.000 0.000 0.294 64 Q C 1.181 177.310 176.000 0.216 0.000 1.295 64 Q CA 1.358 57.360 55.803 0.332 0.000 0.853 64 Q CB -1.659 27.333 28.738 0.423 0.000 1.193 64 Q HN 1.626 nan 8.270 nan 0.000 0.461 65 G N -0.779 108.115 108.800 0.157 0.000 2.284 65 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.261 65 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.261 65 G C 0.121 175.031 174.900 0.017 0.000 0.997 65 G CA 0.816 45.962 45.100 0.077 0.000 0.621 65 G HN 0.462 nan 8.290 nan 0.000 0.534 66 Q N 1.307 121.103 119.800 -0.006 0.000 2.267 66 Q HA 0.583 4.923 4.340 -0.000 0.000 0.255 66 Q C 0.198 176.117 176.000 -0.135 0.000 0.923 66 Q CA -0.249 55.425 55.803 -0.215 0.000 0.925 66 Q CB 0.684 29.002 28.738 -0.700 0.000 1.195 66 Q HN 0.500 nan 8.270 nan 0.000 0.417 67 E N 4.110 124.227 120.200 -0.140 0.000 2.331 67 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 67 E C -0.671 175.894 176.600 -0.059 0.000 1.036 67 E CA -0.399 55.961 56.400 -0.066 0.000 0.864 67 E CB 0.540 30.209 29.700 -0.052 0.000 1.035 67 E HN 0.693 nan 8.360 nan 0.000 0.408 68 I N 0.097 120.661 120.570 -0.009 0.000 2.865 68 I HA 0.310 4.479 4.170 -0.000 0.000 0.302 68 I C 0.663 176.772 176.117 -0.013 0.000 1.140 68 I CA -0.910 60.393 61.300 0.004 0.000 1.021 68 I CB 2.033 40.051 38.000 0.030 0.000 1.233 68 I HN 0.333 nan 8.210 nan 0.000 0.427 69 S N 2.357 118.044 115.700 -0.021 0.000 2.374 69 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 69 S C 0.722 175.307 174.600 -0.025 0.000 1.037 69 S CA 1.822 60.007 58.200 -0.025 0.000 1.024 69 S CB -0.357 62.822 63.200 -0.035 0.000 0.861 69 S HN 0.924 nan 8.310 nan 0.000 0.456 70 A N -0.136 122.658 122.820 -0.043 0.000 2.610 70 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 70 A C -3.050 174.488 177.584 -0.077 0.000 1.086 70 A CA -1.365 50.645 52.037 -0.046 0.000 0.677 70 A CB 0.495 19.466 19.000 -0.048 0.000 1.278 70 A HN -0.041 nan 8.150 nan 0.000 0.414 71 P HA 0.292 nan 4.420 nan 0.000 0.246 71 P C -0.887 176.310 177.300 -0.172 0.000 1.686 71 P CA 0.628 63.672 63.100 -0.093 0.000 0.867 71 P CB -0.590 31.095 31.700 -0.026 0.000 1.733 72 I N -0.113 120.330 120.570 -0.213 0.000 2.448 72 I HA 0.282 4.452 4.170 -0.000 0.000 0.281 72 I C -0.116 175.788 176.117 -0.354 0.000 1.027 72 I CA -0.496 60.651 61.300 -0.256 0.000 1.111 72 I CB 1.274 39.171 38.000 -0.172 0.000 1.236 72 I HN 0.022 nan 8.210 nan 0.000 0.452 73 C N 5.558 124.525 119.300 -0.555 0.000 2.973 73 C HA 0.595 5.055 4.460 -0.000 0.000 0.329 73 C C 0.110 174.882 174.990 -0.363 0.000 1.327 73 C CA -0.845 57.808 59.018 -0.609 0.000 1.632 73 C CB 2.050 29.113 27.740 -1.129 0.000 2.098 73 C HN 0.530 nan 8.230 nan 0.000 0.469 74 I N 1.859 122.337 120.570 -0.154 0.000 2.304 74 I HA 0.228 4.397 4.170 -0.000 0.000 0.291 74 I C 0.491 176.767 176.117 0.265 0.000 1.018 74 I CA 0.559 61.883 61.300 0.041 0.000 1.260 74 I CB 1.004 39.021 38.000 0.028 0.000 1.390 74 I HN 0.568 nan 8.210 nan 0.000 0.475 75 S N 7.656 123.492 115.700 0.227 0.000 2.603 75 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 75 S C -2.197 172.441 174.600 0.064 0.000 1.317 75 S CA -1.117 57.156 58.200 0.123 0.000 1.012 75 S CB 0.745 63.963 63.200 0.030 0.000 0.926 75 S HN 0.396 nan 8.310 nan 0.000 0.539 76 P HA 0.140 nan 4.420 nan 0.000 0.271 76 P C -1.042 176.262 177.300 0.006 0.000 1.226 76 P CA -0.098 62.987 63.100 -0.025 0.000 0.765 76 P CB 0.190 31.790 31.700 -0.166 0.000 0.835 77 T N -0.019 114.618 114.554 0.137 0.000 2.991 77 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 77 T C -0.065 174.787 174.700 0.254 0.000 1.015 77 T CA -0.877 61.329 62.100 0.178 0.000 1.007 77 T CB 1.366 70.344 68.868 0.184 0.000 1.034 77 T HN 0.428 nan 8.240 nan 0.000 0.446 78 A N 2.791 125.728 122.820 0.194 0.000 2.406 78 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 78 A C 0.297 178.035 177.584 0.257 0.000 1.082 78 A CA -0.642 51.418 52.037 0.039 0.000 0.786 78 A CB -0.864 18.076 19.000 -0.101 0.000 1.029 78 A HN 1.220 nan 8.150 nan 0.000 0.495 79 F N -0.122 120.038 119.950 0.349 0.000 2.489 79 F HA -0.242 4.285 4.527 -0.000 0.000 0.203 79 F C 1.070 177.122 175.800 0.421 0.000 1.030 79 F CA 1.193 59.378 58.000 0.309 0.000 0.877 79 F CB -1.782 37.336 39.000 0.196 0.000 0.855 79 F HN 0.829 nan 8.300 nan 0.000 0.832 80 H N -1.055 118.240 119.070 0.375 0.000 2.545 80 H HA -0.094 4.462 4.556 -0.000 0.000 0.282 80 H C 1.955 177.495 175.328 0.354 0.000 1.020 80 H CA 0.632 56.879 56.048 0.331 0.000 1.243 80 H CB 0.314 30.243 29.762 0.278 0.000 1.377 80 H HN 0.519 nan 8.280 nan 0.000 0.581 81 S N 0.898 116.891 115.700 0.487 0.000 2.515 81 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 81 S C 2.064 176.830 174.600 0.277 0.000 0.987 81 S CA 0.478 58.903 58.200 0.375 0.000 0.936 81 S CB -0.129 63.256 63.200 0.308 0.000 0.766 81 S HN 0.497 nan 8.310 nan 0.000 0.528 82 I N -1.713 119.032 120.570 0.292 0.000 3.111 82 I HA 0.193 4.362 4.170 -0.000 0.000 0.272 82 I C 1.740 178.017 176.117 0.266 0.000 1.268 82 I CA 0.715 62.150 61.300 0.226 0.000 1.467 82 I CB -0.198 37.935 38.000 0.222 0.000 1.087 82 I HN 0.172 nan 8.210 nan 0.000 0.467 83 A N 0.080 123.093 122.820 0.322 0.000 2.055 83 A HA 0.177 4.496 4.320 -0.000 0.000 0.205 83 A C 0.673 178.535 177.584 0.463 0.000 1.235 83 A CA -0.057 52.194 52.037 0.355 0.000 0.822 83 A CB 0.208 19.398 19.000 0.316 0.000 0.903 83 A HN 0.658 nan 8.150 nan 0.000 0.473 84 W N -0.457 120.949 121.300 0.176 0.000 3.624 84 W HA 0.332 4.992 4.660 -0.000 0.000 0.312 84 W C -3.013 173.610 176.519 0.174 0.000 1.203 84 W CA -1.371 56.066 57.345 0.153 0.000 1.225 84 W CB 1.342 30.880 29.460 0.129 0.000 1.321 84 W HN -0.017 nan 8.180 nan 0.000 0.506 85 P HA -0.234 nan 4.420 nan 0.000 0.216 85 P C 1.076 178.475 177.300 0.165 0.000 1.157 85 P CA 2.147 65.201 63.100 -0.077 0.000 0.880 85 P CB 0.298 31.826 31.700 -0.287 0.000 0.791 86 D N -1.587 118.912 120.400 0.166 0.000 2.309 86 D HA -0.026 4.614 4.640 -0.000 0.000 0.212 86 D C 1.570 177.939 176.300 0.115 0.000 0.968 86 D CA 1.387 55.494 54.000 0.178 0.000 0.882 86 D CB -0.770 40.222 40.800 0.321 0.000 0.918 86 D HN 0.095 nan 8.370 nan 0.000 0.503 87 G N 0.868 109.901 108.800 0.387 0.000 2.634 87 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.309 87 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.309 87 G C 1.024 176.121 174.900 0.328 0.000 1.265 87 G CA 0.728 46.096 45.100 0.447 0.000 0.998 87 G HN 0.309 nan 8.290 nan 0.000 0.551 88 E N 0.737 121.107 120.200 0.283 0.000 2.333 88 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 88 E C 2.445 179.118 176.600 0.120 0.000 1.007 88 E CA 1.470 57.998 56.400 0.214 0.000 0.845 88 E CB -0.091 29.716 29.700 0.178 0.000 0.766 88 E HN 0.595 nan 8.360 nan 0.000 0.507 89 K N -0.067 120.302 120.400 -0.052 0.000 2.057 89 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 89 K C 2.199 178.793 176.600 -0.011 0.000 1.049 89 K CA 1.278 57.518 56.287 -0.078 0.000 0.931 89 K CB -0.068 32.289 32.500 -0.239 0.000 0.714 89 K HN -0.012 nan 8.250 nan 0.000 0.440 90 S N 0.346 116.060 115.700 0.023 0.000 2.368 90 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 90 S C 1.985 176.546 174.600 -0.065 0.000 1.029 90 S CA 1.530 59.730 58.200 -0.001 0.000 0.988 90 S CB -0.250 62.959 63.200 0.014 0.000 0.838 90 S HN 0.341 nan 8.310 nan 0.000 0.462 91 T N 2.635 117.158 114.554 -0.052 0.000 2.684 91 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 91 T C 2.142 176.655 174.700 -0.311 0.000 1.036 91 T CA 1.369 63.340 62.100 -0.215 0.000 1.148 91 T CB -0.631 68.112 68.868 -0.208 0.000 0.863 91 T HN 0.460 nan 8.240 nan 0.000 0.436 92 A N 2.001 124.747 122.820 -0.124 0.000 1.883 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 92 A C 2.400 179.979 177.584 -0.007 0.000 1.186 92 A CA 1.673 53.745 52.037 0.057 0.000 0.624 92 A CB -0.560 18.560 19.000 0.200 0.000 0.822 92 A HN 0.460 nan 8.150 nan 0.000 0.444 93 R N -0.636 119.847 120.500 -0.029 0.000 2.081 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 93 R C 2.486 178.749 176.300 -0.062 0.000 1.131 93 R CA 1.197 57.276 56.100 -0.034 0.000 0.960 93 R CB -0.499 29.783 30.300 -0.030 0.000 0.856 93 R HN 0.523 nan 8.270 nan 0.000 0.436 94 A N 1.502 124.261 122.820 -0.102 0.000 1.873 94 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 94 A C 2.424 179.935 177.584 -0.122 0.000 1.186 94 A CA 1.547 53.510 52.037 -0.123 0.000 0.616 94 A CB -0.614 18.287 19.000 -0.165 0.000 0.823 94 A HN 0.374 nan 8.150 nan 0.000 0.442 95 A N -0.616 122.116 122.820 -0.148 0.000 1.908 95 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 95 A C 2.228 179.783 177.584 -0.049 0.000 1.181 95 A CA 1.936 53.903 52.037 -0.117 0.000 0.627 95 A CB -0.652 18.276 19.000 -0.119 0.000 0.818 95 A HN 0.690 nan 8.150 nan 0.000 0.445 96 Q N -0.466 119.321 119.800 -0.023 0.000 2.050 96 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 96 Q C 2.086 178.075 176.000 -0.018 0.000 0.980 96 Q CA 2.001 57.803 55.803 -0.002 0.000 0.840 96 Q CB -0.224 28.515 28.738 0.002 0.000 0.898 96 Q HN 0.797 nan 8.270 nan 0.000 0.424 97 E N -0.612 119.567 120.200 -0.035 0.000 2.106 97 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 97 E C 1.602 178.175 176.600 -0.044 0.000 0.984 97 E CA 0.942 57.319 56.400 -0.038 0.000 0.806 97 E CB -0.124 29.549 29.700 -0.045 0.000 0.750 97 E HN 0.476 nan 8.360 nan 0.000 0.458 98 A N 0.965 123.750 122.820 -0.058 0.000 2.167 98 A HA -0.102 4.217 4.320 -0.000 0.000 0.214 98 A C 0.892 178.446 177.584 -0.049 0.000 1.151 98 A CA 0.751 52.749 52.037 -0.065 0.000 0.735 98 A CB -0.526 18.418 19.000 -0.093 0.000 0.802 98 A HN 0.585 nan 8.150 nan 0.000 0.467 99 N N -0.929 117.754 118.700 -0.029 0.000 2.708 99 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 99 N C -0.505 175.009 175.510 0.006 0.000 1.046 99 N CA 0.584 53.633 53.050 -0.003 0.000 0.715 99 N CB -1.056 37.425 38.487 -0.011 0.000 0.895 99 N HN 0.617 nan 8.380 nan 0.000 0.545 100 I N -2.638 117.928 120.570 -0.007 0.000 3.239 100 I HA 0.545 4.715 4.170 -0.000 0.000 0.314 100 I C 0.187 176.259 176.117 -0.076 0.000 1.126 100 I CA -1.122 60.151 61.300 -0.046 0.000 0.973 100 I CB 1.155 39.067 38.000 -0.146 0.000 1.252 100 I HN 0.082 nan 8.210 nan 0.000 0.463 101 C N 2.447 121.574 119.300 -0.289 0.000 2.435 101 C HA 0.564 5.023 4.460 -0.000 0.000 0.375 101 C C -0.686 174.064 174.990 -0.399 0.000 1.281 101 C CA -0.082 58.529 59.018 -0.679 0.000 1.963 101 C CB -0.523 26.428 27.740 -1.314 0.000 2.490 101 C HN 0.696 nan 8.230 nan 0.000 0.557 102 Y N 6.250 126.285 120.300 -0.443 0.000 2.356 102 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 102 Y C -0.643 175.174 175.900 -0.138 0.000 0.958 102 Y CA -1.097 56.874 58.100 -0.215 0.000 1.196 102 Y CB 0.904 39.293 38.460 -0.119 0.000 1.137 102 Y HN 0.493 nan 8.280 nan 0.000 0.485 103 V N 8.575 128.511 119.914 0.037 0.000 2.389 103 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 103 V C 0.559 176.561 176.094 -0.154 0.000 1.049 103 V CA -0.479 61.792 62.300 -0.048 0.000 0.932 103 V CB 0.161 31.984 31.823 -0.000 0.000 1.011 103 V HN 0.644 nan 8.190 nan 0.000 0.475 104 I N 3.847 124.246 120.570 -0.286 0.000 2.496 104 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 104 I C 1.043 177.092 176.117 -0.114 0.000 1.080 104 I CA 0.468 61.615 61.300 -0.254 0.000 1.404 104 I CB 1.296 39.219 38.000 -0.128 0.000 1.403 104 I HN 0.655 nan 8.210 nan 0.000 0.539 105 S N 3.608 119.246 115.700 -0.104 0.000 2.584 105 S HA -0.005 4.465 4.470 -0.000 0.000 0.270 105 S C 1.270 175.740 174.600 -0.216 0.000 1.346 105 S CA -0.195 57.900 58.200 -0.176 0.000 1.018 105 S CB 1.194 64.339 63.200 -0.091 0.000 0.899 105 S HN 0.696 nan 8.310 nan 0.000 0.542 106 S N 1.947 117.392 115.700 -0.425 0.000 2.489 106 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 106 S C -0.045 174.350 174.600 -0.342 0.000 0.995 106 S CA 0.536 58.450 58.200 -0.476 0.000 0.934 106 S CB -0.334 62.439 63.200 -0.711 0.000 0.771 106 S HN 0.740 nan 8.310 nan 0.000 0.522 107 Y N 1.720 121.959 120.300 -0.102 0.000 2.631 107 Y HA 0.628 5.178 4.550 -0.000 0.000 0.361 107 Y C 0.543 176.168 175.900 -0.458 0.000 0.941 107 Y CA -1.359 56.568 58.100 -0.290 0.000 1.327 107 Y CB -0.678 37.475 38.460 -0.512 0.000 1.299 107 Y HN 0.207 nan 8.280 nan 0.000 0.578 108 A N -0.186 122.610 122.820 -0.041 0.000 2.346 108 A HA 0.348 4.667 4.320 -0.000 0.000 0.252 108 A C 1.304 178.980 177.584 0.152 0.000 1.089 108 A CA 0.169 52.214 52.037 0.013 0.000 0.797 108 A CB 0.460 19.498 19.000 0.064 0.000 1.047 108 A HN 0.420 nan 8.150 nan 0.000 0.494 109 S N -1.082 114.774 115.700 0.260 0.000 2.446 109 S HA 0.113 4.583 4.470 -0.000 0.000 0.225 109 S C -0.227 174.378 174.600 0.008 0.000 1.016 109 S CA 0.936 59.282 58.200 0.244 0.000 0.943 109 S CB -0.267 63.125 63.200 0.320 0.000 0.786 109 S HN 0.574 nan 8.310 nan 0.000 0.508 110 Y N 1.540 121.921 120.300 0.135 0.000 2.549 110 Y HA 0.447 4.996 4.550 -0.000 0.000 0.339 110 Y C 0.689 176.641 175.900 0.086 0.000 1.053 110 Y CA -1.582 56.583 58.100 0.109 0.000 1.105 110 Y CB 0.856 39.381 38.460 0.109 0.000 1.258 110 Y HN -0.025 nan 8.280 nan 0.000 0.478 111 S N 1.302 117.126 115.700 0.207 0.000 2.584 111 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 111 S C 0.992 175.663 174.600 0.118 0.000 1.346 111 S CA -0.548 57.724 58.200 0.121 0.000 1.018 111 S CB 0.384 63.636 63.200 0.087 0.000 0.899 111 S HN 0.738 nan 8.310 nan 0.000 0.542 112 L N 0.582 121.829 121.223 0.040 0.000 2.079 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 112 L C 2.660 179.585 176.870 0.093 0.000 1.081 112 L CA 1.575 56.446 54.840 0.052 0.000 0.752 112 L CB -0.813 41.173 42.059 -0.121 0.000 0.896 112 L HN 0.684 nan 8.230 nan 0.000 0.433 113 E N 0.260 120.496 120.200 0.060 0.000 2.031 113 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 113 E C 1.893 178.535 176.600 0.070 0.000 0.994 113 E CA 1.332 57.766 56.400 0.056 0.000 0.800 113 E CB -0.212 29.513 29.700 0.042 0.000 0.752 113 E HN 0.377 nan 8.360 nan 0.000 0.447 114 D N 0.084 120.545 120.400 0.101 0.000 2.117 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 114 D C 2.054 178.401 176.300 0.079 0.000 0.987 114 D CA 0.854 54.922 54.000 0.113 0.000 0.829 114 D CB -0.206 40.722 40.800 0.213 0.000 0.961 114 D HN 0.198 nan 8.370 nan 0.000 0.460 115 I N 0.550 121.182 120.570 0.103 0.000 2.142 115 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 115 I C 2.505 178.654 176.117 0.053 0.000 1.078 115 I CA 0.710 62.063 61.300 0.089 0.000 1.343 115 I CB -0.328 37.758 38.000 0.143 0.000 1.046 115 I HN -0.117 nan 8.210 nan 0.000 0.405 116 V N 1.205 121.140 119.914 0.035 0.000 2.332 116 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 116 V C 2.741 178.828 176.094 -0.012 0.000 1.055 116 V CA 2.007 64.290 62.300 -0.029 0.000 1.038 116 V CB -1.089 30.703 31.823 -0.051 0.000 0.651 116 V HN 0.518 nan 8.190 nan 0.000 0.450 117 A N 0.061 122.887 122.820 0.011 0.000 1.908 117 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 117 A C 2.415 180.003 177.584 0.007 0.000 1.181 117 A CA 2.126 54.170 52.037 0.011 0.000 0.627 117 A CB -0.767 18.247 19.000 0.024 0.000 0.818 117 A HN 0.603 nan 8.150 nan 0.000 0.445 118 A N -1.177 121.648 122.820 0.008 0.000 2.019 118 A HA 0.378 4.698 4.320 -0.000 0.000 0.219 118 A C 1.359 178.945 177.584 0.003 0.000 1.164 118 A CA 1.642 53.680 52.037 0.003 0.000 0.644 118 A CB -0.424 18.571 19.000 -0.008 0.000 0.805 118 A HN 1.464 nan 8.150 nan 0.000 0.449 119 A N -1.270 121.552 122.820 0.004 0.000 3.300 119 A HA 0.590 4.909 4.320 -0.000 0.000 0.300 119 A C -1.677 175.899 177.584 -0.014 0.000 1.099 119 A CA -0.781 51.256 52.037 0.001 0.000 0.846 119 A CB 0.366 19.376 19.000 0.015 0.000 1.255 119 A HN 0.072 nan 8.150 nan 0.000 0.519 120 P HA -0.224 nan 4.420 nan 0.000 0.217 120 P C 0.928 178.210 177.300 -0.031 0.000 1.162 120 P CA 1.693 64.777 63.100 -0.027 0.000 0.901 120 P CB 0.359 32.050 31.700 -0.016 0.000 0.793 121 E N -1.096 119.094 120.200 -0.017 0.000 2.502 121 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 121 E C 1.135 177.739 176.600 0.008 0.000 1.062 121 E CA 0.019 56.414 56.400 -0.009 0.000 0.867 121 E CB -0.867 28.829 29.700 -0.007 0.000 0.888 121 E HN 0.154 nan 8.360 nan 0.000 0.510 122 G N 0.720 109.523 108.800 0.006 0.000 2.380 122 G HA2 0.019 3.979 3.960 -0.000 0.000 0.242 122 G HA3 0.019 3.979 3.960 -0.000 0.000 0.242 122 G C -0.665 174.289 174.900 0.089 0.000 1.298 122 G CA -0.462 44.662 45.100 0.040 0.000 0.878 122 G HN 0.289 nan 8.290 nan 0.000 0.542 123 F N 4.304 124.221 119.950 -0.055 0.000 2.445 123 F HA 0.521 5.048 4.527 -0.000 0.000 0.359 123 F C 0.892 176.653 175.800 -0.065 0.000 1.101 123 F CA -1.163 56.806 58.000 -0.051 0.000 1.177 123 F CB 0.493 39.461 39.000 -0.054 0.000 1.110 123 F HN 0.589 nan 8.300 nan 0.000 0.522 124 R N 4.777 125.216 120.500 -0.101 0.000 2.680 124 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 124 R C -2.199 174.194 176.300 0.155 0.000 1.026 124 R CA -0.972 54.977 56.100 -0.251 0.000 0.889 124 R CB 1.172 31.292 30.300 -0.301 0.000 1.241 124 R HN 0.468 nan 8.270 nan 0.000 0.463 125 W N 1.281 122.541 121.300 -0.066 0.000 2.671 125 W HA 0.599 5.259 4.660 -0.000 0.000 0.360 125 W C -0.878 175.790 176.519 0.249 0.000 1.128 125 W CA -1.428 55.974 57.345 0.095 0.000 1.184 125 W CB 1.155 30.570 29.460 -0.075 0.000 1.415 125 W HN 0.456 nan 8.180 nan 0.000 0.604 126 F N 2.447 122.472 119.950 0.125 0.000 2.539 126 F HA 0.291 4.818 4.527 -0.000 0.000 0.318 126 F C -0.260 175.390 175.800 -0.250 0.000 1.135 126 F CA -1.096 56.767 58.000 -0.228 0.000 0.915 126 F CB 1.428 40.017 39.000 -0.686 0.000 1.176 126 F HN 0.141 nan 8.300 nan 0.000 0.440 127 Q N 6.989 126.276 119.800 -0.854 0.000 2.360 127 Q HA 0.351 4.691 4.340 -0.000 0.000 0.254 127 Q C -2.054 173.136 176.000 -1.349 0.000 0.975 127 Q CA -0.655 54.622 55.803 -0.877 0.000 0.912 127 Q CB 1.378 29.748 28.738 -0.614 0.000 1.212 127 Q HN 0.795 nan 8.270 nan 0.000 0.452 128 L N 5.707 126.241 121.223 -1.148 0.000 2.325 128 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 128 L C -1.658 174.810 176.870 -0.669 0.000 1.004 128 L CA -0.508 53.761 54.840 -0.952 0.000 0.823 128 L CB 1.136 42.786 42.059 -0.683 0.000 1.236 128 L HN 0.499 nan 8.230 nan 0.000 0.415 129 Y N 5.454 125.469 120.300 -0.476 0.000 2.539 129 Y HA 0.263 4.813 4.550 -0.000 0.000 0.352 129 Y C 0.619 176.336 175.900 -0.305 0.000 1.004 129 Y CA -0.415 57.457 58.100 -0.380 0.000 1.278 129 Y CB 0.926 39.189 38.460 -0.328 0.000 1.136 129 Y HN 0.586 nan 8.280 nan 0.000 0.528 130 M N 4.317 123.733 119.600 -0.306 0.000 2.250 130 M HA 0.043 4.523 4.480 -0.000 0.000 0.337 130 M C -0.293 175.862 176.300 -0.242 0.000 1.161 130 M CA 0.731 55.806 55.300 -0.376 0.000 1.088 130 M CB 0.199 32.356 32.600 -0.739 0.000 1.639 130 M HN 0.486 nan 8.290 nan 0.000 0.447 131 K N 1.021 121.261 120.400 -0.266 0.000 2.331 131 K HA 0.481 4.801 4.320 -0.000 0.000 0.238 131 K C 0.897 177.311 176.600 -0.310 0.000 1.058 131 K CA -0.798 55.332 56.287 -0.261 0.000 0.871 131 K CB 1.436 33.711 32.500 -0.375 0.000 1.292 131 K HN 0.575 nan 8.250 nan 0.000 0.470 132 S N 0.715 116.301 115.700 -0.191 0.000 2.356 132 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 132 S C 0.554 175.096 174.600 -0.097 0.000 1.032 132 S CA 1.201 59.343 58.200 -0.098 0.000 1.005 132 S CB -0.218 62.962 63.200 -0.034 0.000 0.867 132 S HN 0.640 nan 8.310 nan 0.000 0.449 133 D N 0.065 120.408 120.400 -0.095 0.000 2.346 133 D HA -0.010 4.630 4.640 -0.000 0.000 0.267 133 D C -0.259 176.060 176.300 0.030 0.000 1.320 133 D CA -0.123 53.886 54.000 0.014 0.000 0.951 133 D CB -0.053 40.753 40.800 0.011 0.000 1.079 133 D HN 0.326 nan 8.370 nan 0.000 0.509 134 W N 2.489 123.862 121.300 0.122 0.000 2.937 134 W HA 0.016 4.676 4.660 -0.000 0.000 0.245 134 W C 1.679 178.266 176.519 0.112 0.000 1.306 134 W CA -0.238 57.182 57.345 0.124 0.000 1.470 134 W CB 0.445 29.960 29.460 0.092 0.000 1.132 134 W HN 0.420 nan 8.180 nan 0.000 0.675 135 D N -0.515 120.050 120.400 0.276 0.000 2.149 135 D HA -0.154 4.486 4.640 -0.000 0.000 0.206 135 D C 1.849 178.248 176.300 0.166 0.000 0.967 135 D CA 1.035 55.152 54.000 0.195 0.000 0.848 135 D CB -0.615 40.277 40.800 0.154 0.000 0.998 135 D HN 0.180 nan 8.370 nan 0.000 0.474 136 F N 2.455 122.418 119.950 0.021 0.000 2.126 136 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 136 F C 1.771 177.554 175.800 -0.029 0.000 1.096 136 F CA 1.453 59.446 58.000 -0.013 0.000 1.255 136 F CB -0.429 38.548 39.000 -0.039 0.000 0.997 136 F HN -0.117 nan 8.300 nan 0.000 0.479 137 N N 0.742 119.492 118.700 0.083 0.000 2.039 137 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 137 N C 1.857 177.339 175.510 -0.048 0.000 1.044 137 N CA 1.759 54.762 53.050 -0.077 0.000 0.847 137 N CB -0.345 38.039 38.487 -0.170 0.000 1.030 137 N HN 0.421 nan 8.380 nan 0.000 0.422 138 K N 1.152 121.614 120.400 0.104 0.000 2.211 138 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 138 K C 1.725 178.319 176.600 -0.010 0.000 1.050 138 K CA 1.232 57.573 56.287 0.090 0.000 0.945 138 K CB -0.052 32.535 32.500 0.145 0.000 0.732 138 K HN 0.253 nan 8.250 nan 0.000 0.451 139 Q N -0.215 119.551 119.800 -0.056 0.000 2.172 139 Q HA 0.049 4.389 4.340 -0.000 0.000 0.200 139 Q C 2.168 178.055 176.000 -0.189 0.000 0.964 139 Q CA 0.986 56.731 55.803 -0.095 0.000 0.855 139 Q CB 0.047 28.743 28.738 -0.069 0.000 0.918 139 Q HN 0.331 nan 8.270 nan 0.000 0.444 140 M N -0.161 119.243 119.600 -0.327 0.000 2.132 140 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 140 M C 2.214 178.369 176.300 -0.242 0.000 1.065 140 M CA 1.113 56.182 55.300 -0.385 0.000 1.122 140 M CB -0.488 31.748 32.600 -0.607 0.000 1.365 140 M HN 0.097 nan 8.290 nan 0.000 0.411 141 V N 0.417 120.242 119.914 -0.148 0.000 2.295 141 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 141 V C 2.339 178.387 176.094 -0.077 0.000 1.049 141 V CA 1.653 63.908 62.300 -0.074 0.000 1.024 141 V CB -0.869 30.947 31.823 -0.013 0.000 0.648 141 V HN 0.512 nan 8.190 nan 0.000 0.447 142 Q N -0.388 119.373 119.800 -0.064 0.000 2.124 142 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 142 Q C 2.480 178.440 176.000 -0.066 0.000 0.977 142 Q CA 1.738 57.514 55.803 -0.044 0.000 0.850 142 Q CB -0.298 28.423 28.738 -0.029 0.000 0.901 142 Q HN 0.535 nan 8.270 nan 0.000 0.429 143 R N 0.431 120.860 120.500 -0.117 0.000 2.081 143 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 143 R C 2.137 178.341 176.300 -0.161 0.000 1.131 143 R CA 1.255 57.271 56.100 -0.140 0.000 0.960 143 R CB -0.196 29.985 30.300 -0.200 0.000 0.856 143 R HN 0.246 nan 8.270 nan 0.000 0.436 144 A N 0.908 123.571 122.820 -0.260 0.000 1.873 144 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 144 A C 1.915 179.530 177.584 0.051 0.000 1.186 144 A CA 1.525 53.376 52.037 -0.311 0.000 0.616 144 A CB -0.460 18.245 19.000 -0.491 0.000 0.823 144 A HN 0.478 nan 8.150 nan 0.000 0.442 145 E N -0.287 119.925 120.200 0.021 0.000 2.118 145 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 145 E C 2.278 178.919 176.600 0.067 0.000 0.992 145 E CA 0.988 57.428 56.400 0.066 0.000 0.804 145 E CB -0.281 29.439 29.700 0.032 0.000 0.741 145 E HN 0.622 nan 8.360 nan 0.000 0.458 146 A N 0.934 123.775 122.820 0.035 0.000 1.902 146 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 146 A C 2.060 179.673 177.584 0.047 0.000 1.181 146 A CA 1.001 53.055 52.037 0.028 0.000 0.623 146 A CB -0.485 18.517 19.000 0.004 0.000 0.818 146 A HN 0.163 nan 8.150 nan 0.000 0.443 147 L N -1.231 120.048 121.223 0.093 0.000 2.610 147 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 147 L C 1.692 178.580 176.870 0.029 0.000 1.149 147 L CA 0.578 55.482 54.840 0.107 0.000 0.872 147 L CB -0.206 41.999 42.059 0.244 0.000 0.992 147 L HN 0.631 nan 8.230 nan 0.000 0.447 148 G N -0.929 107.911 108.800 0.066 0.000 2.176 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 148 G C 0.153 175.050 174.900 -0.004 0.000 0.986 148 G CA -0.606 44.493 45.100 -0.003 0.000 0.643 148 G HN 0.137 nan 8.290 nan 0.000 0.522 149 F N 1.295 121.264 119.950 0.032 0.000 2.578 149 F HA 0.352 4.879 4.527 -0.000 0.000 0.376 149 F C 1.747 177.624 175.800 0.128 0.000 1.085 149 F CA 0.545 58.596 58.000 0.084 0.000 1.260 149 F CB 0.779 39.801 39.000 0.036 0.000 1.095 149 F HN -0.052 nan 8.300 nan 0.000 0.573 150 K N 2.360 122.990 120.400 0.384 0.000 2.387 150 K HA 0.537 4.856 4.320 -0.000 0.000 0.198 150 K C -0.128 176.547 176.600 0.124 0.000 1.022 150 K CA 0.091 56.574 56.287 0.327 0.000 1.128 150 K CB 0.253 33.068 32.500 0.525 0.000 0.853 150 K HN 0.640 nan 8.250 nan 0.000 0.523 151 A N 0.752 123.558 122.820 -0.023 0.000 2.590 151 A HA 0.477 4.797 4.320 -0.000 0.000 0.294 151 A C -2.245 175.183 177.584 -0.260 0.000 1.046 151 A CA -0.825 50.960 52.037 -0.419 0.000 0.684 151 A CB 0.980 19.122 19.000 -1.430 0.000 1.279 151 A HN 0.072 nan 8.150 nan 0.000 0.415 152 L N 1.355 122.415 121.223 -0.272 0.000 2.305 152 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 152 L C -0.721 175.988 176.870 -0.267 0.000 1.013 152 L CA -0.374 54.350 54.840 -0.194 0.000 0.819 152 L CB 1.767 43.749 42.059 -0.129 0.000 1.227 152 L HN 0.538 nan 8.230 nan 0.000 0.417 153 V N 5.814 125.558 119.914 -0.283 0.000 2.394 153 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 153 V C -0.146 175.728 176.094 -0.368 0.000 1.031 153 V CA -0.572 61.557 62.300 -0.284 0.000 0.881 153 V CB 1.609 33.297 31.823 -0.225 0.000 0.982 153 V HN 0.407 nan 8.190 nan 0.000 0.451 154 I N 3.979 124.366 120.570 -0.305 0.000 2.354 154 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 154 I C 0.483 176.417 176.117 -0.305 0.000 1.007 154 I CA -0.079 61.006 61.300 -0.359 0.000 1.167 154 I CB 1.485 39.311 38.000 -0.290 0.000 1.320 154 I HN 0.499 nan 8.210 nan 0.000 0.458 155 T N 7.298 121.623 114.554 -0.382 0.000 2.729 155 T HA 0.312 4.661 4.350 -0.000 0.000 0.296 155 T C 1.625 176.254 174.700 -0.117 0.000 0.928 155 T CA -0.231 61.730 62.100 -0.232 0.000 1.045 155 T CB 0.668 69.375 68.868 -0.268 0.000 0.902 155 T HN 0.594 nan 8.240 nan 0.000 0.500 156 I N 0.639 121.165 120.570 -0.073 0.000 3.860 156 I HA 0.199 4.369 4.170 -0.000 0.000 0.319 156 I C 0.913 177.025 176.117 -0.008 0.000 1.279 156 I CA -0.032 61.233 61.300 -0.058 0.000 1.220 156 I CB 0.016 37.936 38.000 -0.132 0.000 1.027 156 I HN 0.360 nan 8.210 nan 0.000 0.428 157 D N 0.375 120.798 120.400 0.037 0.000 2.358 157 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 157 D C 0.284 176.580 176.300 -0.006 0.000 1.123 157 D CA 0.017 54.036 54.000 0.033 0.000 0.833 157 D CB -0.088 40.753 40.800 0.067 0.000 0.946 157 D HN 0.176 nan 8.370 nan 0.000 0.505 158 T N 1.528 116.096 114.554 0.024 0.000 3.624 158 T HA 0.201 4.551 4.350 -0.000 0.000 0.244 158 T C -1.728 172.957 174.700 -0.025 0.000 1.063 158 T CA -0.833 61.251 62.100 -0.027 0.000 1.252 158 T CB 1.427 70.312 68.868 0.028 0.000 1.021 158 T HN 0.073 nan 8.240 nan 0.000 0.590 159 P HA 0.076 nan 4.420 nan 0.000 0.218 159 P C 0.562 177.832 177.300 -0.050 0.000 1.149 159 P CA 0.657 63.746 63.100 -0.019 0.000 0.817 159 P CB 0.692 32.388 31.700 -0.006 0.000 0.785 160 V N -0.798 119.079 119.914 -0.062 0.000 3.159 160 V HA 0.338 4.457 4.120 -0.000 0.000 0.308 160 V C -0.822 175.218 176.094 -0.091 0.000 1.190 160 V CA -1.490 60.767 62.300 -0.072 0.000 1.037 160 V CB 2.300 34.093 31.823 -0.049 0.000 1.060 160 V HN -0.208 nan 8.190 nan 0.000 0.437 161 L N 3.410 124.579 121.223 -0.089 0.000 2.417 161 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 161 L C 1.191 178.017 176.870 -0.072 0.000 1.158 161 L CA 0.424 55.210 54.840 -0.090 0.000 0.819 161 L CB 0.921 42.942 42.059 -0.064 0.000 1.112 161 L HN 0.864 nan 8.230 nan 0.000 0.458 162 G N 1.084 109.833 108.800 -0.085 0.000 2.636 162 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.246 162 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.246 162 G C -0.031 174.849 174.900 -0.033 0.000 1.216 162 G CA -0.429 44.635 45.100 -0.060 0.000 0.854 162 G HN 0.815 nan 8.290 nan 0.000 0.572 163 N N 0.521 119.207 118.700 -0.023 0.000 2.663 163 N HA 0.089 4.829 4.740 -0.000 0.000 0.250 163 N C -0.222 175.281 175.510 -0.010 0.000 1.129 163 N CA -0.306 52.736 53.050 -0.013 0.000 0.995 163 N CB 0.072 38.553 38.487 -0.010 0.000 1.324 163 N HN 0.298 nan 8.380 nan 0.000 0.512 164 R N 2.740 123.237 120.500 -0.006 0.000 2.308 164 R HA 0.162 4.502 4.340 -0.000 0.000 0.325 164 R C 1.287 177.587 176.300 0.000 0.000 1.161 164 R CA -0.310 55.785 56.100 -0.008 0.000 1.022 164 R CB 0.720 31.021 30.300 0.001 0.000 1.091 164 R HN 0.455 nan 8.270 nan 0.000 0.497 165 R N 1.568 122.065 120.500 -0.005 0.000 2.113 165 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 165 R C 1.693 177.997 176.300 0.008 0.000 1.142 165 R CA 1.749 57.850 56.100 0.001 0.000 0.953 165 R CB -0.132 30.169 30.300 0.001 0.000 0.860 165 R HN 0.468 nan 8.270 nan 0.000 0.438 166 R N 0.534 121.037 120.500 0.005 0.000 2.080 166 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 166 R C 1.912 178.232 176.300 0.033 0.000 1.137 166 R CA 1.814 57.925 56.100 0.019 0.000 0.943 166 R CB -0.404 29.903 30.300 0.012 0.000 0.846 166 R HN 0.266 nan 8.270 nan 0.000 0.431 167 D N 0.545 120.972 120.400 0.044 0.000 2.116 167 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 167 D C 1.763 178.081 176.300 0.030 0.000 0.998 167 D CA 1.338 55.374 54.000 0.060 0.000 0.836 167 D CB -0.134 40.722 40.800 0.095 0.000 0.951 167 D HN 0.219 nan 8.370 nan 0.000 0.449 168 K N 0.317 120.729 120.400 0.020 0.000 2.026 168 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 168 K C 2.258 178.863 176.600 0.007 0.000 1.048 168 K CA 0.811 57.102 56.287 0.008 0.000 0.929 168 K CB -0.054 32.449 32.500 0.004 0.000 0.713 168 K HN 0.045 nan 8.250 nan 0.000 0.439 169 R N 0.646 121.153 120.500 0.012 0.000 2.152 169 R HA -0.037 4.302 4.340 -0.000 0.000 0.232 169 R C 1.166 177.474 176.300 0.013 0.000 1.117 169 R CA 0.918 57.025 56.100 0.012 0.000 0.981 169 R CB -0.073 30.236 30.300 0.015 0.000 0.870 169 R HN 0.210 nan 8.270 nan 0.000 0.451 170 N N 1.052 119.763 118.700 0.018 0.000 2.322 170 N HA -0.030 4.710 4.740 -0.000 0.000 0.194 170 N C -0.313 175.199 175.510 0.004 0.000 1.126 170 N CA 0.210 53.271 53.050 0.018 0.000 0.845 170 N CB 0.493 39.000 38.487 0.033 0.000 0.976 170 N HN 0.179 nan 8.380 nan 0.000 0.475 171 Q N 0.561 120.360 119.800 -0.001 0.000 2.437 171 Q HA -0.232 4.108 4.340 -0.000 0.000 0.274 171 Q C -0.044 175.941 176.000 -0.026 0.000 1.165 171 Q CA 0.367 56.162 55.803 -0.013 0.000 0.925 171 Q CB -2.012 26.717 28.738 -0.015 0.000 1.327 171 Q HN 0.403 nan 8.270 nan 0.000 0.505 172 L N -1.730 119.478 121.223 -0.024 0.000 7.381 172 L HA -0.437 3.903 4.340 -0.000 0.000 0.062 172 L C 0.923 177.750 176.870 -0.072 0.000 1.359 172 L CA 1.588 56.396 54.840 -0.054 0.000 1.578 172 L CB -1.033 40.984 42.059 -0.070 0.000 2.791 172 L HN 0.825 nan 8.230 nan 0.000 1.130 173 N N -1.910 116.724 118.700 -0.110 0.000 3.362 173 N HA -0.137 4.603 4.740 -0.000 0.000 0.243 173 N C -0.669 174.748 175.510 -0.156 0.000 1.124 173 N CA 0.581 53.562 53.050 -0.114 0.000 0.832 173 N CB -1.559 36.883 38.487 -0.076 0.000 1.142 173 N HN 0.523 nan 8.380 nan 0.000 0.543 174 L N 1.791 122.874 121.223 -0.233 0.000 2.919 174 L HA -0.020 4.319 4.340 -0.000 0.000 0.289 174 L C -0.107 176.598 176.870 -0.275 0.000 1.050 174 L CA 1.408 56.050 54.840 -0.329 0.000 1.071 174 L CB -0.147 41.583 42.059 -0.549 0.000 1.499 174 L HN 0.122 nan 8.230 nan 0.000 0.443 175 E N 4.843 124.933 120.200 -0.183 0.000 2.256 175 E HA 0.473 4.823 4.350 -0.000 0.000 0.243 175 E C 0.201 176.744 176.600 -0.094 0.000 0.925 175 E CA -0.185 56.135 56.400 -0.133 0.000 0.748 175 E CB 1.075 30.722 29.700 -0.088 0.000 1.206 175 E HN 0.642 nan 8.360 nan 0.000 0.428 185 A N 1.968 124.709 122.820 -0.132 0.000 2.404 185 A HA 0.598 4.918 4.320 -0.000 0.000 0.273 185 A C 0.462 177.965 177.584 -0.136 0.000 1.144 185 A CA -0.363 51.521 52.037 -0.255 0.000 0.806 185 A CB 0.093 18.677 19.000 -0.694 0.000 1.080 185 A HN 1.093 nan 8.150 nan 0.000 0.509 186 L N 2.735 123.933 121.223 -0.042 0.000 2.584 186 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 186 L C 1.811 178.603 176.870 -0.130 0.000 1.195 186 L CA 0.271 55.058 54.840 -0.088 0.000 0.920 186 L CB 0.532 42.508 42.059 -0.138 0.000 1.173 186 L HN 0.950 nan 8.230 nan 0.000 0.489 187 K N 3.144 123.478 120.400 -0.110 0.000 2.633 187 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 187 K C 0.505 177.043 176.600 -0.104 0.000 1.033 187 K CA 1.707 57.929 56.287 -0.109 0.000 0.980 187 K CB -0.983 31.465 32.500 -0.086 0.000 0.800 187 K HN 0.916 nan 8.250 nan 0.000 0.493 203 S N 0.799 116.542 115.700 0.070 0.000 2.847 203 S HA 0.307 4.777 4.470 -0.000 0.000 0.254 203 S C -0.084 174.579 174.600 0.105 0.000 1.039 203 S CA -0.179 58.064 58.200 0.071 0.000 1.113 203 S CB -0.399 62.837 63.200 0.060 0.000 1.092 203 S HN 1.036 nan 8.310 nan 0.000 0.620 204 F N 3.772 123.711 119.950 -0.017 0.000 2.612 204 F HA 0.280 4.807 4.527 -0.000 0.000 0.389 204 F C 0.524 176.282 175.800 -0.069 0.000 1.055 204 F CA -0.109 57.881 58.000 -0.017 0.000 1.232 204 F CB 0.026 38.994 39.000 -0.054 0.000 1.044 204 F HN 0.425 nan 8.300 nan 0.000 0.560 205 C N 3.722 122.694 119.300 -0.546 0.000 3.161 205 C HA 0.453 4.913 4.460 -0.000 0.000 0.330 205 C C 1.148 175.785 174.990 -0.588 0.000 1.396 205 C CA -1.285 57.477 59.018 -0.427 0.000 1.536 205 C CB 0.354 28.000 27.740 -0.156 0.000 1.978 205 C HN 1.017 nan 8.230 nan 0.000 0.454 206 W N 0.811 121.917 121.300 -0.324 0.000 2.321 206 W HA -0.109 4.551 4.660 -0.000 0.000 0.306 206 W C 2.259 178.538 176.519 -0.401 0.000 1.217 206 W CA 1.893 58.959 57.345 -0.466 0.000 1.257 206 W CB -0.466 28.721 29.460 -0.455 0.000 1.145 206 W HN 0.689 nan 8.180 nan 0.000 0.509 207 N N 0.232 118.947 118.700 0.024 0.000 2.223 207 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 207 N C 0.946 176.412 175.510 -0.073 0.000 1.016 207 N CA 1.659 54.737 53.050 0.047 0.000 0.863 207 N CB -0.720 37.788 38.487 0.033 0.000 0.983 207 N HN 0.188 nan 8.380 nan 0.000 0.429 208 D N 0.897 121.145 120.400 -0.252 0.000 2.263 208 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 208 D C 2.059 178.309 176.300 -0.085 0.000 0.971 208 D CA 0.191 54.043 54.000 -0.246 0.000 0.867 208 D CB -0.170 40.312 40.800 -0.530 0.000 0.929 208 D HN 0.275 nan 8.370 nan 0.000 0.492 209 L N 0.508 121.666 121.223 -0.109 0.000 2.046 209 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 209 L C 2.371 179.324 176.870 0.138 0.000 1.077 209 L CA 0.805 55.723 54.840 0.131 0.000 0.747 209 L CB -0.265 41.862 42.059 0.114 0.000 0.896 209 L HN -0.014 nan 8.230 nan 0.000 0.432 210 S N 0.407 116.173 115.700 0.110 0.000 2.369 210 S HA -0.281 4.188 4.470 -0.000 0.000 0.225 210 S C 1.777 176.383 174.600 0.010 0.000 1.043 210 S CA 2.077 60.323 58.200 0.077 0.000 1.074 210 S CB -0.644 62.586 63.200 0.051 0.000 0.962 210 S HN 0.364 nan 8.310 nan 0.000 0.433 211 L N 1.975 123.152 121.223 -0.076 0.000 1.994 211 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 211 L C 2.120 178.947 176.870 -0.071 0.000 1.071 211 L CA 1.618 56.353 54.840 -0.175 0.000 0.745 211 L CB -0.931 40.842 42.059 -0.478 0.000 0.892 211 L HN 0.366 nan 8.230 nan 0.000 0.431 212 L N -0.583 120.675 121.223 0.058 0.000 2.021 212 L HA -0.356 3.983 4.340 -0.000 0.000 0.215 212 L C 2.679 179.633 176.870 0.140 0.000 1.074 212 L CA 2.107 57.099 54.840 0.253 0.000 0.760 212 L CB -0.344 41.968 42.059 0.422 0.000 0.889 212 L HN 0.545 nan 8.230 nan 0.000 0.433 213 Q N -0.843 119.022 119.800 0.107 0.000 2.226 213 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 213 Q C 2.296 178.323 176.000 0.046 0.000 0.975 213 Q CA 1.845 57.692 55.803 0.074 0.000 0.866 213 Q CB -0.063 28.721 28.738 0.077 0.000 0.915 213 Q HN 0.749 nan 8.270 nan 0.000 0.440 214 S N 1.028 116.745 115.700 0.028 0.000 2.371 214 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 214 S C 1.847 176.458 174.600 0.019 0.000 1.029 214 S CA 0.865 59.072 58.200 0.011 0.000 0.978 214 S CB -0.604 62.587 63.200 -0.015 0.000 0.833 214 S HN 0.560 nan 8.310 nan 0.000 0.466 215 I N 0.282 120.871 120.570 0.032 0.000 3.620 215 I HA 0.323 4.493 4.170 -0.000 0.000 0.305 215 I C 0.307 176.453 176.117 0.049 0.000 1.243 215 I CA 0.063 61.390 61.300 0.045 0.000 1.196 215 I CB -0.612 37.432 38.000 0.074 0.000 1.004 215 I HN 0.274 nan 8.210 nan 0.000 0.487 216 T N 1.044 115.623 114.554 0.042 0.000 2.942 216 T HA 0.434 4.783 4.350 -0.000 0.000 0.327 216 T C 0.180 174.896 174.700 0.026 0.000 1.360 216 T CA -0.827 61.294 62.100 0.034 0.000 1.055 216 T CB 1.560 70.450 68.868 0.038 0.000 1.261 216 T HN 0.589 nan 8.240 nan 0.000 0.485 217 R N 3.203 123.716 120.500 0.022 0.000 2.427 217 R HA 0.500 4.839 4.340 -0.000 0.000 0.262 217 R C 0.044 176.354 176.300 0.017 0.000 0.943 217 R CA -0.285 55.827 56.100 0.020 0.000 1.081 217 R CB -0.146 30.166 30.300 0.021 0.000 1.166 217 R HN 0.349 nan 8.270 nan 0.000 0.534 218 L N 2.954 124.184 121.223 0.011 0.000 2.312 218 L HA 0.475 4.814 4.340 -0.000 0.000 0.281 218 L C -1.917 174.931 176.870 -0.037 0.000 1.070 218 L CA -2.618 52.218 54.840 -0.007 0.000 0.805 218 L CB 1.220 43.276 42.059 -0.006 0.000 1.174 218 L HN 0.024 nan 8.230 nan 0.000 0.434 219 P HA 0.101 nan 4.420 nan 0.000 0.268 219 P C -0.733 176.479 177.300 -0.147 0.000 1.205 219 P CA 0.176 63.224 63.100 -0.086 0.000 0.771 219 P CB 0.894 32.538 31.700 -0.093 0.000 0.858 220 I N 3.445 123.958 120.570 -0.095 0.000 2.354 220 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 220 I C 0.186 176.241 176.117 -0.103 0.000 0.989 220 I CA -0.871 60.368 61.300 -0.102 0.000 1.188 220 I CB 1.099 39.087 38.000 -0.020 0.000 1.342 220 I HN 0.135 nan 8.210 nan 0.000 0.457 221 I N 7.269 127.741 120.570 -0.163 0.000 2.389 221 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 221 I C -0.516 175.559 176.117 -0.069 0.000 0.999 221 I CA -0.403 60.841 61.300 -0.093 0.000 1.129 221 I CB 1.382 39.293 38.000 -0.148 0.000 1.288 221 I HN 0.266 nan 8.210 nan 0.000 0.444 222 L N 6.823 128.041 121.223 -0.007 0.000 2.281 222 L HA 0.399 4.739 4.340 -0.000 0.000 0.285 222 L C 0.195 177.055 176.870 -0.017 0.000 1.074 222 L CA -0.148 54.678 54.840 -0.023 0.000 0.817 222 L CB 0.523 42.600 42.059 0.030 0.000 1.168 222 L HN 0.494 nan 8.230 nan 0.000 0.434 223 K N 2.154 122.513 120.400 -0.068 0.000 2.274 223 K HA 0.616 4.936 4.320 -0.000 0.000 0.262 223 K C 0.537 177.121 176.600 -0.027 0.000 0.961 223 K CA 0.220 56.469 56.287 -0.062 0.000 0.833 223 K CB 0.924 33.340 32.500 -0.139 0.000 1.102 223 K HN 0.691 nan 8.250 nan 0.000 0.436 224 G N 3.871 112.678 108.800 0.012 0.000 2.205 224 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.180 224 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.180 224 G C 0.001 174.934 174.900 0.054 0.000 1.004 224 G CA -0.482 44.644 45.100 0.043 0.000 0.670 224 G HN 0.573 nan 8.290 nan 0.000 0.496 225 I N 1.224 121.831 120.570 0.061 0.000 2.556 225 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 225 I C 1.476 177.637 176.117 0.072 0.000 1.114 225 I CA 0.294 61.645 61.300 0.086 0.000 1.418 225 I CB 0.984 39.050 38.000 0.111 0.000 1.394 225 I HN 0.061 nan 8.210 nan 0.000 0.552 226 L N 4.897 126.163 121.223 0.072 0.000 2.993 226 L HA 0.152 4.492 4.340 -0.000 0.000 0.264 226 L C 0.533 177.434 176.870 0.052 0.000 1.154 226 L CA 0.112 54.985 54.840 0.056 0.000 0.972 226 L CB 0.544 42.633 42.059 0.051 0.000 1.373 226 L HN 0.699 nan 8.230 nan 0.000 0.564 227 T N -3.779 110.813 114.554 0.065 0.000 2.924 227 T HA 0.266 4.616 4.350 -0.000 0.000 0.291 227 T C 0.742 175.474 174.700 0.052 0.000 1.045 227 T CA -0.782 61.351 62.100 0.055 0.000 1.015 227 T CB 2.194 71.097 68.868 0.058 0.000 1.103 227 T HN 0.153 nan 8.240 nan 0.000 0.496 228 K N 0.651 121.071 120.400 0.034 0.000 2.148 228 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 228 K C 1.355 177.964 176.600 0.016 0.000 1.050 228 K CA 1.193 57.493 56.287 0.023 0.000 0.942 228 K CB -0.188 32.319 32.500 0.011 0.000 0.724 228 K HN 0.565 nan 8.250 nan 0.000 0.446 229 E N 1.696 121.908 120.200 0.019 0.000 2.051 229 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 229 E C 1.591 178.190 176.600 -0.002 0.000 0.991 229 E CA 1.672 58.072 56.400 0.001 0.000 0.799 229 E CB -0.197 29.510 29.700 0.013 0.000 0.748 229 E HN 0.352 nan 8.360 nan 0.000 0.449 230 D N -0.418 120.029 120.400 0.078 0.000 2.224 230 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 230 D C 1.654 178.044 176.300 0.149 0.000 0.965 230 D CA 1.086 55.197 54.000 0.185 0.000 0.852 230 D CB -0.157 40.832 40.800 0.316 0.000 0.947 230 D HN 0.198 nan 8.370 nan 0.000 0.494 231 A N 0.889 123.761 122.820 0.088 0.000 1.929 231 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 231 A C 2.029 179.622 177.584 0.016 0.000 1.176 231 A CA 0.999 53.080 52.037 0.072 0.000 0.628 231 A CB -0.160 18.869 19.000 0.048 0.000 0.816 231 A HN -0.000 nan 8.150 nan 0.000 0.444 232 E N 0.336 120.518 120.200 -0.031 0.000 2.051 232 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 232 E C 2.082 178.598 176.600 -0.140 0.000 0.991 232 E CA 1.017 57.375 56.400 -0.071 0.000 0.799 232 E CB -0.534 29.119 29.700 -0.079 0.000 0.748 232 E HN 0.661 nan 8.360 nan 0.000 0.449 233 L N 0.613 121.669 121.223 -0.279 0.000 2.079 233 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 233 L C 2.570 179.209 176.870 -0.386 0.000 1.081 233 L CA 1.184 55.675 54.840 -0.582 0.000 0.752 233 L CB -0.599 40.626 42.059 -1.389 0.000 0.896 233 L HN 0.073 nan 8.230 nan 0.000 0.433 234 A N -0.217 122.534 122.820 -0.115 0.000 1.908 234 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 234 A C 2.300 179.978 177.584 0.157 0.000 1.181 234 A CA 1.875 54.061 52.037 0.249 0.000 0.627 234 A CB -0.434 18.739 19.000 0.289 0.000 0.818 234 A HN 0.368 nan 8.150 nan 0.000 0.445 235 M N -1.074 118.559 119.600 0.055 0.000 2.200 235 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 235 M C 2.048 178.351 176.300 0.005 0.000 1.066 235 M CA 1.352 56.672 55.300 0.032 0.000 1.127 235 M CB -0.296 32.305 32.600 0.002 0.000 1.379 235 M HN 0.300 nan 8.290 nan 0.000 0.420 236 K N -0.487 119.884 120.400 -0.048 0.000 2.209 236 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 236 K C 1.307 177.801 176.600 -0.177 0.000 1.048 236 K CA 0.859 57.066 56.287 -0.134 0.000 0.940 236 K CB -0.143 32.226 32.500 -0.219 0.000 0.729 236 K HN 0.490 nan 8.250 nan 0.000 0.451 237 H N 0.753 119.813 119.070 -0.016 0.000 2.524 237 H HA 0.114 4.670 4.556 -0.000 0.000 0.280 237 H C -0.222 175.147 175.328 0.067 0.000 1.018 237 H CA -0.006 56.076 56.048 0.057 0.000 1.165 237 H CB 0.120 29.988 29.762 0.177 0.000 1.411 237 H HN 0.218 nan 8.280 nan 0.000 0.569 238 N N 1.154 119.920 118.700 0.110 0.000 2.705 238 N HA -0.156 4.584 4.740 -0.000 0.000 0.255 238 N C 0.345 175.913 175.510 0.098 0.000 1.008 238 N CA 0.778 53.875 53.050 0.079 0.000 0.742 238 N CB -1.650 36.864 38.487 0.045 0.000 0.906 238 N HN 0.232 nan 8.380 nan 0.000 0.541 239 V N -2.381 117.605 119.914 0.121 0.000 3.036 239 V HA 0.299 4.419 4.120 -0.000 0.000 0.308 239 V C 1.375 177.506 176.094 0.061 0.000 1.070 239 V CA -0.291 62.069 62.300 0.099 0.000 1.056 239 V CB 1.576 33.474 31.823 0.126 0.000 1.084 239 V HN 0.028 nan 8.190 nan 0.000 0.471 240 Q N 1.417 121.238 119.800 0.035 0.000 2.408 240 Q HA 0.473 4.813 4.340 -0.000 0.000 0.205 240 Q C 0.693 176.722 176.000 0.049 0.000 0.919 240 Q CA 0.991 56.812 55.803 0.031 0.000 0.932 240 Q CB 0.532 29.275 28.738 0.008 0.000 1.058 240 Q HN 1.199 nan 8.270 nan 0.000 0.517 241 G N -0.802 108.030 108.800 0.054 0.000 2.632 241 G HA2 0.604 4.564 3.960 -0.000 0.000 0.292 241 G HA3 0.604 4.564 3.960 -0.000 0.000 0.292 241 G C -1.665 173.286 174.900 0.086 0.000 1.465 241 G CA -0.754 44.392 45.100 0.078 0.000 0.824 241 G HN 0.017 nan 8.290 nan 0.000 0.509 242 I N 0.393 120.987 120.570 0.040 0.000 2.498 242 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 242 I C -0.550 175.653 176.117 0.142 0.000 1.032 242 I CA -1.176 60.170 61.300 0.076 0.000 1.073 242 I CB 2.542 40.569 38.000 0.044 0.000 1.251 242 I HN 0.178 nan 8.210 nan 0.000 0.426 243 V N 6.849 126.854 119.914 0.152 0.000 2.294 243 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 243 V C 0.172 176.320 176.094 0.090 0.000 1.027 243 V CA -0.690 61.705 62.300 0.160 0.000 0.823 243 V CB 1.423 33.249 31.823 0.005 0.000 1.030 243 V HN 0.400 nan 8.190 nan 0.000 0.457 244 V N 5.000 124.977 119.914 0.105 0.000 2.485 244 V HA 0.453 4.573 4.120 -0.000 0.000 0.287 244 V C 0.491 176.627 176.094 0.069 0.000 1.022 244 V CA 0.748 63.093 62.300 0.075 0.000 1.067 244 V CB 1.053 32.916 31.823 0.067 0.000 0.967 244 V HN 0.969 nan 8.190 nan 0.000 0.479 245 S N 3.600 119.333 115.700 0.053 0.000 2.565 245 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 245 S C -0.378 174.259 174.600 0.063 0.000 1.144 245 S CA -0.498 57.730 58.200 0.048 0.000 0.849 245 S CB 1.575 64.785 63.200 0.017 0.000 1.103 245 S HN 0.854 nan 8.310 nan 0.000 0.455 246 N N 1.404 120.148 118.700 0.075 0.000 2.282 246 N HA 0.234 4.974 4.740 -0.000 0.000 0.240 246 N C -0.044 175.570 175.510 0.172 0.000 1.182 246 N CA -0.023 53.088 53.050 0.100 0.000 0.874 246 N CB -0.430 38.103 38.487 0.077 0.000 1.126 246 N HN 0.875 nan 8.380 nan 0.000 0.516 247 H N 0.252 119.338 119.070 0.026 0.000 2.862 247 H HA -0.128 4.428 4.556 -0.000 0.000 0.290 247 H C 1.193 176.541 175.328 0.034 0.000 1.211 247 H CA 0.754 56.816 56.048 0.024 0.000 1.140 247 H CB -1.348 28.431 29.762 0.027 0.000 1.341 247 H HN 0.646 nan 8.280 nan 0.000 0.392 248 G N -0.786 108.074 108.800 0.100 0.000 2.225 248 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.267 248 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.267 248 G C 1.493 176.514 174.900 0.201 0.000 1.024 248 G CA 1.224 46.398 45.100 0.123 0.000 0.784 248 G HN 1.839 nan 8.290 nan 0.000 0.507 249 G N -1.351 107.552 108.800 0.171 0.000 2.160 249 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 249 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 249 G C 0.871 175.843 174.900 0.121 0.000 1.008 249 G CA 1.195 46.390 45.100 0.160 0.000 0.724 249 G HN 1.021 nan 8.290 nan 0.000 0.514 250 R N -1.017 119.558 120.500 0.125 0.000 2.334 250 R HA 0.227 4.567 4.340 -0.000 0.000 0.216 250 R C 1.973 178.267 176.300 -0.010 0.000 0.905 250 R CA 0.557 56.694 56.100 0.062 0.000 1.064 250 R CB 0.106 30.480 30.300 0.122 0.000 1.046 250 R HN 0.403 nan 8.270 nan 0.000 0.508 251 Q N 0.084 119.876 119.800 -0.015 0.000 2.991 251 Q HA 0.222 4.562 4.340 -0.000 0.000 0.226 251 Q C 0.131 176.117 176.000 -0.024 0.000 1.132 251 Q CA -0.307 55.450 55.803 -0.076 0.000 0.378 251 Q CB -0.176 28.476 28.738 -0.145 0.000 5.333 251 Q HN 0.122 nan 8.270 nan 0.000 0.348 252 L N 3.191 124.411 121.223 -0.006 0.000 2.315 252 L HA 0.156 4.496 4.340 -0.000 0.000 0.283 252 L C -0.510 176.375 176.870 0.026 0.000 1.089 252 L CA -0.016 54.829 54.840 0.008 0.000 0.833 252 L CB 0.548 42.615 42.059 0.014 0.000 1.170 252 L HN 0.370 nan 8.230 nan 0.000 0.442 253 D N 3.374 123.789 120.400 0.026 0.000 2.348 253 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 253 D C 0.065 176.387 176.300 0.035 0.000 1.110 253 D CA 0.289 54.312 54.000 0.038 0.000 0.967 253 D CB 0.792 41.614 40.800 0.037 0.000 1.139 253 D HN 0.611 nan 8.370 nan 0.000 0.466 254 E N -1.155 119.069 120.200 0.041 0.000 2.694 254 E HA -0.158 4.191 4.350 -0.000 0.000 0.272 254 E C -0.069 176.550 176.600 0.031 0.000 1.040 254 E CA 0.268 56.689 56.400 0.035 0.000 0.809 254 E CB -2.198 27.520 29.700 0.030 0.000 1.389 254 E HN 0.303 nan 8.360 nan 0.000 0.413 255 V N -3.335 116.600 119.914 0.034 0.000 3.302 255 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 255 V C 0.906 177.016 176.094 0.026 0.000 1.111 255 V CA -0.788 61.531 62.300 0.031 0.000 1.029 255 V CB 1.925 33.770 31.823 0.036 0.000 1.170 255 V HN 0.087 nan 8.190 nan 0.000 0.452 256 S N 0.873 116.585 115.700 0.020 0.000 2.584 256 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 256 S C 0.452 175.052 174.600 0.001 0.000 1.346 256 S CA 0.114 58.318 58.200 0.008 0.000 1.018 256 S CB 0.804 64.006 63.200 0.003 0.000 0.899 256 S HN 1.443 nan 8.310 nan 0.000 0.542 257 A N 1.824 124.632 122.820 -0.021 0.000 2.445 257 A HA 0.302 4.622 4.320 -0.000 0.000 0.242 257 A C 1.497 179.044 177.584 -0.062 0.000 1.075 257 A CA 0.009 52.020 52.037 -0.043 0.000 0.777 257 A CB -0.034 18.917 19.000 -0.082 0.000 1.013 257 A HN 0.971 nan 8.150 nan 0.000 0.493 258 S N 2.081 117.750 115.700 -0.052 0.000 2.383 258 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 258 S C 1.633 176.168 174.600 -0.109 0.000 1.030 258 S CA 1.542 59.718 58.200 -0.041 0.000 1.002 258 S CB -0.551 62.656 63.200 0.011 0.000 0.829 258 S HN 0.827 nan 8.310 nan 0.000 0.467 259 I N 2.538 122.944 120.570 -0.274 0.000 2.614 259 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 259 I C 1.216 177.191 176.117 -0.236 0.000 1.189 259 I CA 1.154 62.210 61.300 -0.407 0.000 1.462 259 I CB -0.379 36.964 38.000 -1.096 0.000 1.092 259 I HN 0.103 nan 8.210 nan 0.000 0.442 260 D N 0.453 120.749 120.400 -0.172 0.000 2.183 260 D HA 0.069 4.708 4.640 -0.000 0.000 0.205 260 D C 2.236 178.510 176.300 -0.043 0.000 0.962 260 D CA 1.251 55.195 54.000 -0.093 0.000 0.849 260 D CB -0.155 40.602 40.800 -0.072 0.000 0.978 260 D HN 0.402 nan 8.370 nan 0.000 0.488 261 A N 1.336 124.135 122.820 -0.035 0.000 2.015 261 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 261 A C 2.202 179.788 177.584 0.004 0.000 1.163 261 A CA 0.494 52.528 52.037 -0.005 0.000 0.646 261 A CB -0.717 18.287 19.000 0.007 0.000 0.806 261 A HN 0.228 nan 8.150 nan 0.000 0.448 262 L N -0.456 120.763 121.223 -0.007 0.000 2.089 262 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 262 L C 2.771 179.652 176.870 0.019 0.000 1.079 262 L CA 1.856 56.703 54.840 0.010 0.000 0.758 262 L CB -0.394 41.667 42.059 0.003 0.000 0.891 262 L HN 0.479 nan 8.230 nan 0.000 0.433 263 R N -0.050 120.460 120.500 0.016 0.000 2.080 263 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 263 R C 2.089 178.405 176.300 0.027 0.000 1.137 263 R CA 1.984 58.104 56.100 0.034 0.000 0.943 263 R CB -0.523 29.805 30.300 0.047 0.000 0.846 263 R HN 0.630 nan 8.270 nan 0.000 0.431 264 E N 0.819 121.031 120.200 0.021 0.000 2.150 264 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 264 E C 1.911 178.521 176.600 0.017 0.000 0.985 264 E CA 1.154 57.565 56.400 0.018 0.000 0.814 264 E CB -0.181 29.529 29.700 0.017 0.000 0.752 264 E HN 0.065 nan 8.360 nan 0.000 0.466 265 V N 1.324 121.251 119.914 0.022 0.000 2.307 265 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 265 V C 2.481 178.584 176.094 0.015 0.000 1.045 265 V CA 1.430 63.744 62.300 0.023 0.000 1.024 265 V CB -0.153 31.688 31.823 0.031 0.000 0.651 265 V HN 0.218 nan 8.190 nan 0.000 0.449 266 V N 0.291 120.214 119.914 0.015 0.000 2.343 266 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 266 V C 2.692 178.790 176.094 0.007 0.000 1.051 266 V CA 2.079 64.385 62.300 0.011 0.000 1.036 266 V CB -1.016 30.819 31.823 0.021 0.000 0.654 266 V HN 0.568 nan 8.190 nan 0.000 0.451 267 A N -0.337 122.488 122.820 0.008 0.000 1.933 267 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 267 A C 2.371 179.953 177.584 -0.003 0.000 1.175 267 A CA 2.019 54.056 52.037 0.000 0.000 0.628 267 A CB -0.606 18.394 19.000 -0.001 0.000 0.814 267 A HN 0.568 nan 8.150 nan 0.000 0.444 268 A N -0.727 122.093 122.820 -0.000 0.000 1.897 268 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 268 A C 2.141 179.722 177.584 -0.005 0.000 1.181 268 A CA 1.502 53.537 52.037 -0.004 0.000 0.620 268 A CB -0.803 18.198 19.000 0.000 0.000 0.821 268 A HN 0.362 nan 8.150 nan 0.000 0.443 269 V N -0.103 119.810 119.914 -0.002 0.000 2.626 269 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 269 V C 0.961 177.051 176.094 -0.007 0.000 1.067 269 V CA 1.682 63.979 62.300 -0.004 0.000 1.081 269 V CB -1.021 30.799 31.823 -0.006 0.000 0.686 269 V HN 0.699 nan 8.190 nan 0.000 0.468 270 K N -0.297 120.099 120.400 -0.006 0.000 3.012 270 K HA -0.283 4.037 4.320 -0.000 0.000 0.259 270 K C 1.057 177.654 176.600 -0.005 0.000 0.989 270 K CA 0.377 56.660 56.287 -0.007 0.000 0.728 270 K CB -1.910 30.585 32.500 -0.009 0.000 1.260 270 K HN 0.833 nan 8.250 nan 0.000 0.480 271 G N 0.174 108.971 108.800 -0.006 0.000 2.184 271 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.264 271 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.264 271 G C 0.754 175.652 174.900 -0.002 0.000 0.975 271 G CA 0.951 46.049 45.100 -0.004 0.000 0.642 271 G HN 0.461 nan 8.290 nan 0.000 0.536 272 K N 0.284 120.682 120.400 -0.003 0.000 2.063 272 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 272 K C 1.432 178.034 176.600 0.003 0.000 1.048 272 K CA 1.633 57.920 56.287 0.000 0.000 0.928 272 K CB -0.189 32.310 32.500 -0.001 0.000 0.713 272 K HN 0.893 nan 8.250 nan 0.000 0.442 273 I N -2.238 118.329 120.570 -0.005 0.000 3.074 273 I HA 0.334 4.504 4.170 -0.000 0.000 0.310 273 I C -1.254 174.832 176.117 -0.050 0.000 1.153 273 I CA -1.210 60.085 61.300 -0.008 0.000 0.993 273 I CB 2.068 40.069 38.000 0.002 0.000 1.237 273 I HN -0.142 nan 8.210 nan 0.000 0.443 274 E N 2.224 122.379 120.200 -0.075 0.000 2.344 274 E HA 0.359 4.708 4.350 -0.000 0.000 0.270 274 E C -1.059 175.251 176.600 -0.484 0.000 1.021 274 E CA -0.398 55.869 56.400 -0.222 0.000 0.887 274 E CB 1.851 31.462 29.700 -0.147 0.000 0.997 274 E HN 0.353 nan 8.360 nan 0.000 0.429 275 V N 4.466 124.103 119.914 -0.462 0.000 2.495 275 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 275 V C -0.847 175.019 176.094 -0.380 0.000 1.031 275 V CA -0.661 61.410 62.300 -0.382 0.000 0.871 275 V CB 0.394 32.144 31.823 -0.121 0.000 0.988 275 V HN 0.556 nan 8.190 nan 0.000 0.432 276 Y N 4.267 124.676 120.300 0.181 0.000 2.753 276 Y HA 0.924 5.474 4.550 -0.000 0.000 0.324 276 Y C 0.103 176.116 175.900 0.188 0.000 1.147 276 Y CA -1.351 56.893 58.100 0.241 0.000 1.173 276 Y CB 1.767 40.488 38.460 0.436 0.000 1.361 276 Y HN 0.688 nan 8.280 nan 0.000 0.545 277 M N 0.146 119.995 119.600 0.414 0.000 2.682 277 M HA 0.639 5.119 4.480 -0.000 0.000 0.272 277 M C -2.368 174.099 176.300 0.277 0.000 1.232 277 M CA -0.590 54.868 55.300 0.263 0.000 0.849 277 M CB 2.372 35.083 32.600 0.185 0.000 1.695 277 M HN 0.572 nan 8.290 nan 0.000 0.481 278 D N -0.550 119.961 120.400 0.184 0.000 2.596 278 D HA 0.788 5.428 4.640 -0.000 0.000 0.262 278 D C -0.445 175.928 176.300 0.122 0.000 1.210 278 D CA 0.135 54.230 54.000 0.159 0.000 0.873 278 D CB 1.497 42.367 40.800 0.115 0.000 1.408 278 D HN 1.699 nan 8.370 nan 0.000 0.441 279 G N -1.324 107.540 108.800 0.105 0.000 3.017 279 G HA2 0.478 4.438 3.960 -0.000 0.000 0.680 279 G HA3 0.478 4.438 3.960 -0.000 0.000 0.680 279 G C 0.746 175.754 174.900 0.180 0.000 1.179 279 G CA 0.448 45.607 45.100 0.098 0.000 1.142 279 G HN 1.842 nan 8.290 nan 0.000 0.489 280 G N -0.941 107.925 108.800 0.110 0.000 2.176 280 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.253 280 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.253 280 G C 0.646 175.580 174.900 0.057 0.000 0.979 280 G CA 0.512 45.697 45.100 0.143 0.000 0.641 280 G HN 1.905 nan 8.290 nan 0.000 0.530 281 V N 1.632 121.537 119.914 -0.014 0.000 2.446 281 V HA 0.422 4.542 4.120 -0.000 0.000 0.276 281 V C 1.330 177.319 176.094 -0.177 0.000 1.030 281 V CA 0.346 62.496 62.300 -0.250 0.000 1.033 281 V CB 1.125 32.868 31.823 -0.133 0.000 0.993 281 V HN 0.384 nan 8.190 nan 0.000 0.477 282 R N 2.032 122.409 120.500 -0.206 0.000 2.568 282 R HA 0.240 4.580 4.340 -0.000 0.000 0.254 282 R C 0.544 176.805 176.300 -0.065 0.000 0.925 282 R CA 0.085 56.149 56.100 -0.061 0.000 1.025 282 R CB 1.034 31.351 30.300 0.029 0.000 1.428 282 R HN 0.623 nan 8.270 nan 0.000 0.573 283 T N -1.738 112.731 114.554 -0.142 0.000 2.896 283 T HA 0.451 4.800 4.350 -0.000 0.000 0.297 283 T C 1.029 175.654 174.700 -0.124 0.000 1.108 283 T CA 0.061 62.102 62.100 -0.098 0.000 1.004 283 T CB 1.865 70.691 68.868 -0.071 0.000 1.159 283 T HN 0.139 nan 8.240 nan 0.000 0.499 284 G N 1.222 109.979 108.800 -0.073 0.000 2.574 284 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 284 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 284 G C 1.577 176.434 174.900 -0.071 0.000 1.173 284 G CA 2.253 47.317 45.100 -0.060 0.000 0.772 284 G HN 0.998 nan 8.290 nan 0.000 0.585 285 T N -1.375 113.139 114.554 -0.067 0.000 2.977 285 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 285 T C 1.713 176.363 174.700 -0.083 0.000 1.105 285 T CA 1.670 63.740 62.100 -0.051 0.000 1.116 285 T CB -0.179 68.674 68.868 -0.025 0.000 0.878 285 T HN 0.226 nan 8.240 nan 0.000 0.509 286 D N 1.346 121.604 120.400 -0.237 0.000 2.117 286 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 286 D C 2.353 178.530 176.300 -0.205 0.000 0.982 286 D CA 0.809 54.479 54.000 -0.549 0.000 0.828 286 D CB -0.394 39.700 40.800 -1.178 0.000 0.967 286 D HN 0.351 nan 8.370 nan 0.000 0.464 287 V N 1.742 121.567 119.914 -0.149 0.000 2.295 287 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 287 V C 2.658 178.763 176.094 0.018 0.000 1.049 287 V CA 1.022 63.297 62.300 -0.042 0.000 1.024 287 V CB -0.498 31.290 31.823 -0.058 0.000 0.648 287 V HN 0.222 nan 8.190 nan 0.000 0.447 288 L N -0.190 121.034 121.223 0.001 0.000 2.013 288 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 288 L C 2.701 179.602 176.870 0.052 0.000 1.073 288 L CA 2.121 56.971 54.840 0.017 0.000 0.753 288 L CB -0.374 41.685 42.059 -0.000 0.000 0.890 288 L HN 0.364 nan 8.230 nan 0.000 0.432 289 K N -0.610 119.844 120.400 0.091 0.000 2.097 289 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 289 K C 2.081 178.772 176.600 0.153 0.000 1.049 289 K CA 1.288 57.654 56.287 0.132 0.000 0.933 289 K CB -0.196 32.439 32.500 0.225 0.000 0.717 289 K HN 0.397 nan 8.250 nan 0.000 0.442 290 A N 1.434 124.385 122.820 0.218 0.000 1.902 290 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 290 A C 2.123 179.779 177.584 0.121 0.000 1.181 290 A CA 1.244 53.394 52.037 0.189 0.000 0.623 290 A CB -0.611 18.532 19.000 0.240 0.000 0.818 290 A HN 0.141 nan 8.150 nan 0.000 0.443 291 L N -0.824 120.458 121.223 0.099 0.000 2.027 291 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 291 L C 3.077 179.987 176.870 0.067 0.000 1.074 291 L CA 1.062 55.948 54.840 0.076 0.000 0.745 291 L CB -0.581 41.511 42.059 0.055 0.000 0.898 291 L HN 0.420 nan 8.230 nan 0.000 0.433 292 A N -0.452 122.405 122.820 0.062 0.000 2.019 292 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 292 A C 1.972 179.604 177.584 0.080 0.000 1.164 292 A CA 1.340 53.412 52.037 0.060 0.000 0.644 292 A CB -0.429 18.596 19.000 0.043 0.000 0.805 292 A HN 0.289 nan 8.150 nan 0.000 0.449 293 L N -1.545 119.726 121.223 0.080 0.000 2.591 293 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 293 L C 1.684 178.600 176.870 0.076 0.000 1.133 293 L CA 1.159 56.052 54.840 0.089 0.000 0.880 293 L CB -0.349 41.751 42.059 0.068 0.000 1.033 293 L HN 0.633 nan 8.230 nan 0.000 0.450 294 G N -1.873 106.967 108.800 0.067 0.000 2.211 294 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 294 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 294 G C 0.577 175.505 174.900 0.047 0.000 0.997 294 G CA -0.064 45.066 45.100 0.051 0.000 0.652 294 G HN 0.607 nan 8.290 nan 0.000 0.500 295 A N 0.020 122.882 122.820 0.070 0.000 2.407 295 A HA 0.741 5.061 4.320 -0.000 0.000 0.248 295 A C 1.277 178.925 177.584 0.107 0.000 1.082 295 A CA 1.136 53.227 52.037 0.091 0.000 0.785 295 A CB 0.591 19.677 19.000 0.144 0.000 1.020 295 A HN 0.531 nan 8.150 nan 0.000 0.489 296 R N 0.199 120.780 120.500 0.135 0.000 2.127 296 R HA 0.066 4.406 4.340 -0.000 0.000 0.217 296 R C 0.465 176.915 176.300 0.249 0.000 1.074 296 R CA 1.752 57.968 56.100 0.195 0.000 0.991 296 R CB -0.678 29.764 30.300 0.237 0.000 0.895 296 R HN 1.272 nan 8.270 nan 0.000 0.450 297 C N -1.765 117.735 119.300 0.333 0.000 3.216 297 C HA 0.645 5.104 4.460 -0.000 0.000 0.346 297 C C -1.129 173.955 174.990 0.158 0.000 1.384 297 C CA -1.536 57.572 59.018 0.149 0.000 1.208 297 C CB 0.160 27.894 27.740 -0.011 0.000 1.483 297 C HN 0.328 nan 8.230 nan 0.000 0.453 298 I N -1.092 119.463 120.570 -0.025 0.000 2.797 298 I HA 0.964 5.134 4.170 -0.000 0.000 0.307 298 I C -1.140 174.866 176.117 -0.187 0.000 1.033 298 I CA -0.946 60.386 61.300 0.055 0.000 1.071 298 I CB 1.235 39.276 38.000 0.068 0.000 1.255 298 I HN 0.634 nan 8.210 nan 0.000 0.445 299 F N 3.160 123.087 119.950 -0.038 0.000 2.546 299 F HA 0.713 5.239 4.527 -0.000 0.000 0.320 299 F C -0.496 175.245 175.800 -0.097 0.000 1.076 299 F CA -0.647 57.294 58.000 -0.098 0.000 0.928 299 F CB 1.908 40.843 39.000 -0.108 0.000 1.189 299 F HN 0.299 nan 8.300 nan 0.000 0.465 300 L N 1.761 122.994 121.223 0.017 0.000 2.307 300 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 300 L C 0.680 177.492 176.870 -0.097 0.000 1.023 300 L CA -0.325 54.466 54.840 -0.082 0.000 0.810 300 L CB 1.536 43.498 42.059 -0.162 0.000 1.231 300 L HN 0.875 nan 8.230 nan 0.000 0.423 301 G N 1.699 110.404 108.800 -0.158 0.000 2.543 301 G HA2 0.069 4.028 3.960 -0.000 0.000 0.221 301 G HA3 0.069 4.028 3.960 -0.000 0.000 0.221 301 G C 1.225 175.931 174.900 -0.323 0.000 1.902 301 G CA -0.182 44.808 45.100 -0.182 0.000 0.838 301 G HN 0.593 nan 8.290 nan 0.000 0.650 302 R N 1.180 121.414 120.500 -0.443 0.000 2.105 302 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 302 R C -0.159 175.339 176.300 -1.337 0.000 1.135 302 R CA 1.670 57.310 56.100 -0.767 0.000 0.967 302 R CB -1.178 28.695 30.300 -0.710 0.000 0.861 302 R HN 0.300 nan 8.270 nan 0.000 0.442 303 P HA -0.175 nan 4.420 nan 0.000 0.216 303 P C 1.103 178.135 177.300 -0.447 0.000 1.150 303 P CA 1.160 63.702 63.100 -0.931 0.000 0.843 303 P CB -0.040 31.372 31.700 -0.481 0.000 0.787 304 I N -1.458 118.869 120.570 -0.404 0.000 2.286 304 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 304 I C 2.256 178.216 176.117 -0.263 0.000 1.115 304 I CA 1.466 62.585 61.300 -0.302 0.000 1.392 304 I CB -1.520 36.315 38.000 -0.276 0.000 1.065 304 I HN 0.011 nan 8.210 nan 0.000 0.418 305 L N -1.191 119.859 121.223 -0.288 0.000 2.093 305 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 305 L C 2.612 179.574 176.870 0.154 0.000 1.085 305 L CA 0.988 55.753 54.840 -0.125 0.000 0.755 305 L CB -0.646 41.353 42.059 -0.100 0.000 0.904 305 L HN 0.275 nan 8.230 nan 0.000 0.435 306 W N 0.632 121.994 121.300 0.104 0.000 2.358 306 W HA -0.038 4.622 4.660 -0.000 0.000 0.303 306 W C 2.493 179.151 176.519 0.231 0.000 1.208 306 W CA 1.014 58.501 57.345 0.235 0.000 1.274 306 W CB -1.612 28.015 29.460 0.279 0.000 1.138 306 W HN 0.156 nan 8.180 nan 0.000 0.515 307 G N 0.586 109.540 108.800 0.258 0.000 2.418 307 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 307 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 307 G C 1.715 176.649 174.900 0.056 0.000 1.158 307 G CA 0.995 46.136 45.100 0.069 0.000 0.771 307 G HN 0.176 nan 8.290 nan 0.000 0.545 308 L N 0.606 121.831 121.223 0.004 0.000 2.017 308 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 308 L C 3.455 180.398 176.870 0.122 0.000 1.073 308 L CA 1.111 55.925 54.840 -0.043 0.000 0.745 308 L CB -0.459 41.623 42.059 0.037 0.000 0.894 308 L HN 0.319 nan 8.230 nan 0.000 0.432 309 A N -0.936 122.059 122.820 0.291 0.000 1.940 309 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 309 A C 2.361 180.172 177.584 0.379 0.000 1.176 309 A CA 2.038 54.313 52.037 0.396 0.000 0.631 309 A CB -1.074 18.167 19.000 0.402 0.000 0.814 309 A HN 0.571 nan 8.150 nan 0.000 0.446 310 C N -1.493 117.995 119.300 0.313 0.000 2.518 310 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 310 C C 1.786 176.839 174.990 0.105 0.000 1.279 310 C CA 1.180 60.361 59.018 0.272 0.000 1.703 310 C CB -0.643 27.237 27.740 0.234 0.000 2.072 310 C HN 0.613 nan 8.230 nan 0.000 0.487 311 K N -0.323 120.018 120.400 -0.097 0.000 2.761 311 K HA 0.362 4.682 4.320 -0.000 0.000 0.196 311 K C 0.825 176.911 176.600 -0.857 0.000 1.134 311 K CA 0.545 56.636 56.287 -0.327 0.000 1.082 311 K CB 0.747 33.178 32.500 -0.114 0.000 0.768 311 K HN 0.435 nan 8.250 nan 0.000 0.475 312 G N 2.717 110.620 108.800 -1.495 0.000 2.611 312 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.301 312 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.301 312 G C 0.881 175.315 174.900 -0.778 0.000 1.233 312 G CA 0.761 44.694 45.100 -1.946 0.000 0.993 312 G HN 0.429 nan 8.290 nan 0.000 0.553 313 E N 0.015 119.894 120.200 -0.535 0.000 2.058 313 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 313 E C 1.997 178.464 176.600 -0.222 0.000 0.997 313 E CA 1.698 57.939 56.400 -0.266 0.000 0.801 313 E CB -0.248 29.366 29.700 -0.143 0.000 0.746 313 E HN 0.529 nan 8.360 nan 0.000 0.450 314 D N -0.501 119.774 120.400 -0.209 0.000 2.218 314 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 314 D C 1.784 178.013 176.300 -0.119 0.000 0.976 314 D CA 1.136 55.055 54.000 -0.134 0.000 0.853 314 D CB -0.371 40.372 40.800 -0.095 0.000 0.939 314 D HN 0.366 nan 8.370 nan 0.000 0.481 315 G N 0.901 109.605 108.800 -0.160 0.000 2.404 315 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 315 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 315 G C 1.891 176.665 174.900 -0.210 0.000 1.174 315 G CA 0.452 45.518 45.100 -0.058 0.000 0.780 315 G HN 0.213 nan 8.290 nan 0.000 0.537 316 V N 0.998 120.774 119.914 -0.231 0.000 2.343 316 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 316 V C 2.688 178.637 176.094 -0.243 0.000 1.051 316 V CA 2.216 64.363 62.300 -0.254 0.000 1.036 316 V CB -0.328 31.351 31.823 -0.241 0.000 0.654 316 V HN 0.353 nan 8.190 nan 0.000 0.451 317 K N 0.641 120.924 120.400 -0.195 0.000 2.097 317 K HA -0.194 4.125 4.320 -0.000 0.000 0.206 317 K C 2.087 178.593 176.600 -0.157 0.000 1.049 317 K CA 1.758 57.950 56.287 -0.158 0.000 0.933 317 K CB -0.332 32.097 32.500 -0.119 0.000 0.717 317 K HN 0.532 nan 8.250 nan 0.000 0.442 318 E N -0.598 119.505 120.200 -0.161 0.000 2.072 318 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 318 E C 1.778 178.222 176.600 -0.260 0.000 0.985 318 E CA 1.129 57.449 56.400 -0.133 0.000 0.801 318 E CB 0.123 29.832 29.700 0.015 0.000 0.750 318 E HN 0.102 nan 8.360 nan 0.000 0.452 319 V N 1.276 120.903 119.914 -0.477 0.000 2.295 319 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 319 V C 2.353 178.286 176.094 -0.268 0.000 1.049 319 V CA 1.519 63.519 62.300 -0.500 0.000 1.024 319 V CB -0.402 31.093 31.823 -0.548 0.000 0.648 319 V HN 0.329 nan 8.190 nan 0.000 0.447 320 L N -0.356 120.729 121.223 -0.231 0.000 2.056 320 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 320 L C 2.360 179.150 176.870 -0.132 0.000 1.078 320 L CA 1.505 56.240 54.840 -0.175 0.000 0.749 320 L CB -0.757 41.200 42.059 -0.169 0.000 0.901 320 L HN 0.340 nan 8.230 nan 0.000 0.433 321 D N 0.249 120.576 120.400 -0.122 0.000 2.117 321 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 321 D C 2.310 178.567 176.300 -0.071 0.000 0.982 321 D CA 1.174 55.121 54.000 -0.087 0.000 0.828 321 D CB -0.011 40.745 40.800 -0.074 0.000 0.967 321 D HN 0.304 nan 8.370 nan 0.000 0.464 322 I N 0.674 121.200 120.570 -0.073 0.000 2.142 322 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 322 I C 2.582 178.673 176.117 -0.042 0.000 1.078 322 I CA 0.660 61.936 61.300 -0.040 0.000 1.343 322 I CB -0.146 37.844 38.000 -0.016 0.000 1.046 322 I HN 0.009 nan 8.210 nan 0.000 0.405 323 L N 0.285 121.467 121.223 -0.069 0.000 2.042 323 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 323 L C 2.615 179.455 176.870 -0.051 0.000 1.076 323 L CA 1.825 56.626 54.840 -0.066 0.000 0.749 323 L CB -0.532 41.470 42.059 -0.096 0.000 0.893 323 L HN 0.331 nan 8.230 nan 0.000 0.432 324 T N -0.335 114.186 114.554 -0.055 0.000 2.746 324 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 324 T C 1.885 176.589 174.700 0.006 0.000 1.039 324 T CA 1.235 63.316 62.100 -0.031 0.000 1.142 324 T CB -0.188 68.653 68.868 -0.046 0.000 0.866 324 T HN 0.498 nan 8.240 nan 0.000 0.444 325 A N 1.644 124.455 122.820 -0.015 0.000 1.933 325 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 325 A C 2.194 179.804 177.584 0.044 0.000 1.175 325 A CA 1.606 53.640 52.037 -0.005 0.000 0.628 325 A CB -0.496 18.485 19.000 -0.032 0.000 0.814 325 A HN 0.581 nan 8.150 nan 0.000 0.444 326 E N -0.396 119.816 120.200 0.020 0.000 2.072 326 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 326 E C 2.024 178.642 176.600 0.029 0.000 0.985 326 E CA 0.885 57.298 56.400 0.021 0.000 0.801 326 E CB -0.279 29.419 29.700 -0.003 0.000 0.750 326 E HN 0.608 nan 8.360 nan 0.000 0.452 327 L N 1.288 122.524 121.223 0.021 0.000 2.046 327 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 327 L C 2.732 179.623 176.870 0.035 0.000 1.077 327 L CA 1.554 56.401 54.840 0.012 0.000 0.747 327 L CB -0.448 41.611 42.059 -0.001 0.000 0.896 327 L HN 0.332 nan 8.230 nan 0.000 0.432 328 H N 0.476 119.534 119.070 -0.021 0.000 2.387 328 H HA -0.249 4.307 4.556 -0.000 0.000 0.299 328 H C 2.341 177.666 175.328 -0.005 0.000 1.099 328 H CA 2.176 58.216 56.048 -0.013 0.000 1.315 328 H CB 0.076 29.829 29.762 -0.015 0.000 1.380 328 H HN 0.328 nan 8.280 nan 0.000 0.513 329 R N 0.382 120.978 120.500 0.160 0.000 2.066 329 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 329 R C 2.989 179.310 176.300 0.034 0.000 1.131 329 R CA 1.755 57.919 56.100 0.108 0.000 0.955 329 R CB -0.597 29.757 30.300 0.090 0.000 0.851 329 R HN 0.487 nan 8.270 nan 0.000 0.432 330 C N -0.454 118.856 119.300 0.017 0.000 2.446 330 C HA 0.142 4.602 4.460 -0.000 0.000 0.279 330 C C 2.493 177.472 174.990 -0.018 0.000 1.366 330 C CA 0.048 59.069 59.018 0.005 0.000 1.763 330 C CB -0.846 26.893 27.740 -0.001 0.000 1.929 330 C HN 0.489 nan 8.230 nan 0.000 0.509 331 M N 1.465 121.036 119.600 -0.049 0.000 2.132 331 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 331 M C 2.492 178.742 176.300 -0.083 0.000 1.065 331 M CA 2.205 57.459 55.300 -0.077 0.000 1.122 331 M CB -0.688 31.841 32.600 -0.119 0.000 1.365 331 M HN 0.492 nan 8.290 nan 0.000 0.411 332 T N 0.996 115.487 114.554 -0.105 0.000 2.708 332 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 332 T C 1.710 176.419 174.700 0.015 0.000 1.037 332 T CA 1.072 63.132 62.100 -0.066 0.000 1.146 332 T CB -0.194 68.644 68.868 -0.050 0.000 0.865 332 T HN 0.111 nan 8.240 nan 0.000 0.435 333 L N 1.830 123.079 121.223 0.043 0.000 2.046 333 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 333 L C 2.744 179.674 176.870 0.099 0.000 1.077 333 L CA 1.809 56.722 54.840 0.121 0.000 0.747 333 L CB -1.367 40.761 42.059 0.115 0.000 0.896 333 L HN 0.400 nan 8.230 nan 0.000 0.432 334 S N -1.290 114.408 115.700 -0.004 0.000 2.522 334 S HA 0.189 4.659 4.470 -0.000 0.000 0.227 334 S C 1.439 175.970 174.600 -0.115 0.000 0.986 334 S CA 0.435 58.578 58.200 -0.094 0.000 0.929 334 S CB -0.095 63.062 63.200 -0.072 0.000 0.769 334 S HN 0.562 nan 8.310 nan 0.000 0.529 335 G N 0.022 108.789 108.800 -0.056 0.000 2.164 335 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.212 335 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.212 335 G C -0.141 174.733 174.900 -0.043 0.000 1.031 335 G CA -0.332 44.741 45.100 -0.046 0.000 0.730 335 G HN 0.624 nan 8.290 nan 0.000 0.501 336 C N 1.174 120.445 119.300 -0.048 0.000 2.239 336 C HA 0.476 4.936 4.460 -0.000 0.000 0.323 336 C C 1.580 176.537 174.990 -0.055 0.000 1.205 336 C CA -0.479 58.512 59.018 -0.044 0.000 1.584 336 C CB 1.183 28.898 27.740 -0.042 0.000 2.201 336 C HN 0.596 nan 8.230 nan 0.000 0.475 337 Q N 2.183 121.958 119.800 -0.041 0.000 2.224 337 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 337 Q C 0.889 176.862 176.000 -0.044 0.000 0.970 337 Q CA 1.392 57.168 55.803 -0.044 0.000 0.865 337 Q CB 0.352 29.076 28.738 -0.024 0.000 0.922 337 Q HN 0.902 nan 8.270 nan 0.000 0.445 338 S N -3.111 112.570 115.700 -0.031 0.000 2.625 338 S HA 0.330 4.799 4.470 -0.000 0.000 0.271 338 S C 0.754 175.346 174.600 -0.014 0.000 1.161 338 S CA -0.354 57.833 58.200 -0.021 0.000 0.820 338 S CB 1.168 64.363 63.200 -0.008 0.000 1.137 338 S HN -0.126 nan 8.310 nan 0.000 0.470 339 V N 1.356 121.267 119.914 -0.005 0.000 2.469 339 V HA -0.157 3.962 4.120 -0.000 0.000 0.251 339 V C 2.956 179.057 176.094 0.012 0.000 1.064 339 V CA 2.574 64.877 62.300 0.005 0.000 1.066 339 V CB -1.582 30.250 31.823 0.014 0.000 0.667 339 V HN 1.012 nan 8.190 nan 0.000 0.461 340 A N -0.589 122.237 122.820 0.011 0.000 2.019 340 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 340 A C 2.011 179.601 177.584 0.010 0.000 1.164 340 A CA 1.453 53.498 52.037 0.014 0.000 0.644 340 A CB -0.349 18.659 19.000 0.012 0.000 0.805 340 A HN 0.651 nan 8.150 nan 0.000 0.449 341 E N -0.667 119.534 120.200 0.003 0.000 2.465 341 E HA 0.169 4.519 4.350 -0.000 0.000 0.191 341 E C -0.581 176.018 176.600 -0.001 0.000 1.053 341 E CA -0.228 56.171 56.400 -0.001 0.000 0.869 341 E CB 0.078 29.773 29.700 -0.009 0.000 0.977 341 E HN 0.606 nan 8.360 nan 0.000 0.483 342 I N 2.402 122.976 120.570 0.005 0.000 2.281 342 I HA 0.024 4.193 4.170 -0.000 0.000 0.293 342 I C 0.426 176.557 176.117 0.023 0.000 1.085 342 I CA -0.248 61.058 61.300 0.009 0.000 1.257 342 I CB 0.501 38.508 38.000 0.012 0.000 1.430 342 I HN -0.042 nan 8.210 nan 0.000 0.489 343 S N 7.111 122.826 115.700 0.025 0.000 2.689 343 S HA 0.570 5.040 4.470 -0.000 0.000 0.306 343 S C -1.925 172.716 174.600 0.068 0.000 1.104 343 S CA -1.435 56.791 58.200 0.043 0.000 0.973 343 S CB 1.968 65.189 63.200 0.036 0.000 1.121 343 S HN 0.355 nan 8.310 nan 0.000 0.523 344 P HA 0.018 nan 4.420 nan 0.000 0.231 344 P C 0.082 177.535 177.300 0.255 0.000 1.158 344 P CA 0.772 63.999 63.100 0.211 0.000 0.763 344 P CB -0.145 31.716 31.700 0.267 0.000 0.805 345 D N -0.435 120.052 120.400 0.145 0.000 2.310 345 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 345 D C 1.727 178.068 176.300 0.067 0.000 0.965 345 D CA 0.516 54.588 54.000 0.120 0.000 0.879 345 D CB -0.501 40.333 40.800 0.058 0.000 0.921 345 D HN 0.118 nan 8.370 nan 0.000 0.510 346 L N 0.314 121.558 121.223 0.035 0.000 2.313 346 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 346 L C 0.432 177.264 176.870 -0.063 0.000 1.119 346 L CA 0.660 55.488 54.840 -0.019 0.000 0.809 346 L CB 0.078 42.127 42.059 -0.017 0.000 0.933 346 L HN -0.107 nan 8.230 nan 0.000 0.449 347 I N 0.259 120.768 120.570 -0.102 0.000 2.365 347 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 347 I C 0.333 176.164 176.117 -0.478 0.000 1.004 347 I CA -0.360 60.738 61.300 -0.336 0.000 1.311 347 I CB 0.927 38.595 38.000 -0.553 0.000 1.401 347 I HN 0.105 nan 8.210 nan 0.000 0.491 348 Q N 5.515 125.086 119.800 -0.380 0.000 2.307 348 Q HA 0.366 4.706 4.340 -0.000 0.000 0.259 348 Q C -1.377 174.402 176.000 -0.369 0.000 0.998 348 Q CA 0.345 56.001 55.803 -0.245 0.000 0.923 348 Q CB 0.439 29.103 28.738 -0.123 0.000 1.196 348 Q HN 0.345 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.950 119.950 0.001 0.000 2.286 349 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 349 F CA 0.000 58.000 58.000 0.000 0.000 1.383 349 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574