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_A 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 KDLRALKEXX 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 0.000 177.204 177.300 -0.161 0.000 1.155 1 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 1 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 2 L N 1.483 122.564 121.223 -0.237 0.000 2.268 2 L HA 0.369 4.709 4.340 0.000 0.000 0.289 2 L C 1.464 178.299 176.870 -0.058 0.000 1.064 2 L CA -0.517 54.144 54.840 -0.299 0.000 0.824 2 L CB 1.332 42.891 42.059 -0.834 0.000 1.202 2 L HN 0.365 nan 8.230 nan 0.000 0.433 3 V N -0.459 119.455 119.914 0.001 0.000 3.578 3 V HA 0.201 4.321 4.120 0.000 0.000 0.290 3 V C 0.493 176.648 176.094 0.103 0.000 1.376 3 V CA -0.078 62.255 62.300 0.056 0.000 1.083 3 V CB -0.082 31.751 31.823 0.018 0.000 0.911 3 V HN 0.867 nan 8.190 nan 0.000 0.433 4 C N -2.927 116.468 119.300 0.158 0.000 3.320 4 C HA 0.702 5.162 4.460 0.000 0.000 0.335 4 C C 0.908 176.071 174.990 0.289 0.000 1.430 4 C CA -0.599 58.518 59.018 0.165 0.000 1.271 4 C CB 0.972 28.770 27.740 0.095 0.000 1.609 4 C HN 0.161 nan 8.230 nan 0.000 0.457 5 L N 1.759 123.121 121.223 0.232 0.000 2.131 5 L HA 0.061 4.401 4.340 0.000 0.000 0.210 5 L C 2.848 179.934 176.870 0.360 0.000 1.092 5 L CA 2.628 57.672 54.840 0.339 0.000 0.759 5 L CB -1.060 41.157 42.059 0.265 0.000 0.903 5 L HN 0.957 nan 8.230 nan 0.000 0.435 6 A N -0.631 122.307 122.820 0.198 0.000 1.940 6 A HA -0.236 4.084 4.320 0.000 0.000 0.219 6 A C 2.006 179.590 177.584 -0.000 0.000 1.176 6 A CA 1.988 54.063 52.037 0.064 0.000 0.631 6 A CB -0.607 18.422 19.000 0.050 0.000 0.814 6 A HN 0.395 nan 8.150 nan 0.000 0.446 7 D N -0.905 119.528 120.400 0.054 0.000 2.117 7 D HA -0.096 4.544 4.640 0.000 0.000 0.198 7 D C 1.494 177.748 176.300 -0.076 0.000 0.982 7 D CA 1.006 54.983 54.000 -0.039 0.000 0.828 7 D CB -0.450 40.301 40.800 -0.081 0.000 0.967 7 D HN 0.489 nan 8.370 nan 0.000 0.464 8 F N 1.189 121.143 119.950 0.006 0.000 2.216 8 F HA -0.070 4.457 4.527 0.000 0.000 0.300 8 F C 2.319 178.069 175.800 -0.083 0.000 1.085 8 F CA 0.895 58.936 58.000 0.068 0.000 1.326 8 F CB -0.081 39.054 39.000 0.224 0.000 1.027 8 F HN -0.121 nan 8.300 nan 0.000 0.497 9 K N 0.485 120.709 120.400 -0.294 0.000 2.025 9 K HA -0.129 4.191 4.320 0.000 0.000 0.207 9 K C 2.316 178.625 176.600 -0.485 0.000 1.049 9 K CA 1.205 56.869 56.287 -1.038 0.000 0.933 9 K CB -0.324 31.289 32.500 -1.477 0.000 0.714 9 K HN 0.169 nan 8.250 nan 0.000 0.438 10 A N 1.077 123.713 122.820 -0.307 0.000 1.902 10 A HA -0.223 4.097 4.320 0.000 0.000 0.217 10 A C 2.187 179.617 177.584 -0.256 0.000 1.181 10 A CA 1.646 53.529 52.037 -0.258 0.000 0.623 10 A CB -0.928 17.980 19.000 -0.154 0.000 0.818 10 A HN 0.539 nan 8.150 nan 0.000 0.443 11 H N -0.338 118.579 119.070 -0.255 0.000 2.395 11 H HA 0.062 4.618 4.556 0.000 0.000 0.299 11 H C 2.345 177.570 175.328 -0.172 0.000 1.070 11 H CA 1.306 57.229 56.048 -0.209 0.000 1.356 11 H CB -0.103 29.529 29.762 -0.216 0.000 1.401 11 H HN 0.421 nan 8.280 nan 0.000 0.524 12 A N 1.100 123.901 122.820 -0.032 0.000 1.883 12 A HA -0.280 4.040 4.320 0.000 0.000 0.217 12 A C 2.440 179.929 177.584 -0.158 0.000 1.186 12 A CA 2.020 54.103 52.037 0.078 0.000 0.624 12 A CB -0.918 18.284 19.000 0.336 0.000 0.822 12 A HN 0.624 nan 8.150 nan 0.000 0.444 13 Q N -0.009 119.380 119.800 -0.686 0.000 2.062 13 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 13 Q C 1.958 177.646 176.000 -0.520 0.000 0.996 13 Q CA 2.560 57.683 55.803 -1.133 0.000 0.859 13 Q CB -0.241 27.547 28.738 -1.583 0.000 0.920 13 Q HN 0.705 nan 8.270 nan 0.000 0.415 14 K N -0.333 119.805 120.400 -0.436 0.000 2.063 14 K HA -0.202 4.118 4.320 0.000 0.000 0.208 14 K C 2.034 178.514 176.600 -0.200 0.000 1.048 14 K CA 1.539 57.638 56.287 -0.313 0.000 0.928 14 K CB -0.075 32.207 32.500 -0.363 0.000 0.713 14 K HN 0.195 nan 8.250 nan 0.000 0.442 15 Q N 0.252 119.954 119.800 -0.162 0.000 2.482 15 Q HA 0.172 4.513 4.340 0.000 0.000 0.209 15 Q C -0.291 175.736 176.000 0.045 0.000 0.961 15 Q CA 0.519 56.303 55.803 -0.031 0.000 0.945 15 Q CB 0.176 28.948 28.738 0.055 0.000 1.012 15 Q HN 0.209 nan 8.270 nan 0.000 0.515 16 L N -0.220 121.028 121.223 0.041 0.000 2.370 16 L HA 0.481 4.821 4.340 0.000 0.000 0.266 16 L C -0.012 176.917 176.870 0.097 0.000 1.002 16 L CA -1.148 53.768 54.840 0.126 0.000 0.818 16 L CB 2.003 44.225 42.059 0.272 0.000 1.325 16 L HN -0.078 nan 8.230 nan 0.000 0.418 17 S N 0.286 116.053 115.700 0.111 0.000 2.572 17 S HA 0.061 4.531 4.470 0.000 0.000 0.279 17 S C 0.896 175.586 174.600 0.150 0.000 1.341 17 S CA -0.494 57.760 58.200 0.090 0.000 1.043 17 S CB 1.256 64.498 63.200 0.070 0.000 0.887 17 S HN 0.789 nan 8.310 nan 0.000 0.516 18 K N 1.503 121.975 120.400 0.120 0.000 2.113 18 K HA -0.179 4.141 4.320 0.000 0.000 0.208 18 K C 1.756 178.475 176.600 0.200 0.000 1.047 18 K CA 1.975 58.367 56.287 0.175 0.000 0.928 18 K CB -0.910 31.656 32.500 0.110 0.000 0.716 18 K HN 0.796 nan 8.250 nan 0.000 0.446 19 T N 0.174 114.810 114.554 0.137 0.000 2.652 19 T HA -0.121 4.229 4.350 0.000 0.000 0.267 19 T C 2.024 176.829 174.700 0.174 0.000 1.039 19 T CA 1.845 64.016 62.100 0.118 0.000 1.153 19 T CB -0.277 68.626 68.868 0.059 0.000 0.863 19 T HN 0.237 nan 8.240 nan 0.000 0.428 20 S N -0.062 115.755 115.700 0.196 0.000 2.368 20 S HA -0.054 4.416 4.470 0.000 0.000 0.224 20 S C 1.605 176.422 174.600 0.362 0.000 1.029 20 S CA 0.658 59.017 58.200 0.264 0.000 0.988 20 S CB -0.374 62.965 63.200 0.232 0.000 0.838 20 S HN 0.622 nan 8.310 nan 0.000 0.462 21 W N 2.618 124.014 121.300 0.160 0.000 2.355 21 W HA -0.160 4.500 4.660 0.000 0.000 0.309 21 W C 1.094 177.696 176.519 0.138 0.000 1.206 21 W CA 1.385 58.820 57.345 0.150 0.000 1.284 21 W CB -0.346 29.170 29.460 0.093 0.000 1.145 21 W HN 0.260 nan 8.180 nan 0.000 0.502 22 D N 0.117 120.593 120.400 0.127 0.000 2.144 22 D HA -0.210 4.431 4.640 0.000 0.000 0.199 22 D C 1.793 178.071 176.300 -0.037 0.000 0.984 22 D CA 1.519 55.512 54.000 -0.012 0.000 0.834 22 D CB -1.002 39.853 40.800 0.091 0.000 0.955 22 D HN 0.238 nan 8.370 nan 0.000 0.465 23 F N 0.925 120.847 119.950 -0.047 0.000 2.186 23 F HA -0.068 4.459 4.527 0.000 0.000 0.299 23 F C 2.047 177.818 175.800 -0.048 0.000 1.090 23 F CA 0.977 58.962 58.000 -0.024 0.000 1.307 23 F CB -0.019 38.998 39.000 0.030 0.000 1.019 23 F HN -0.139 nan 8.300 nan 0.000 0.489 24 I N -0.027 120.401 120.570 -0.237 0.000 2.546 24 I HA -0.158 4.012 4.170 0.000 0.000 0.255 24 I C 2.157 178.032 176.117 -0.403 0.000 1.163 24 I CA 0.665 61.764 61.300 -0.335 0.000 1.457 24 I CB -0.357 37.574 38.000 -0.114 0.000 1.092 24 I HN 0.166 nan 8.210 nan 0.000 0.434 25 E N 0.945 120.838 120.200 -0.512 0.000 2.021 25 E HA -0.042 4.308 4.350 0.000 0.000 0.189 25 E C 1.624 177.972 176.600 -0.420 0.000 0.980 25 E CA 1.000 57.093 56.400 -0.512 0.000 0.803 25 E CB -0.536 28.800 29.700 -0.607 0.000 0.766 25 E HN 0.399 nan 8.360 nan 0.000 0.449 26 G N 4.246 112.842 108.800 -0.340 0.000 2.450 26 G HA2 -0.284 3.676 3.960 0.000 0.000 0.302 26 G HA3 -0.284 3.676 3.960 0.000 0.000 0.302 26 G C 0.171 174.951 174.900 -0.200 0.000 0.957 26 G CA 0.832 45.791 45.100 -0.236 0.000 1.005 26 G HN 0.263 nan 8.290 nan 0.000 0.514 27 E N -0.346 119.686 120.200 -0.280 0.000 2.415 27 E HA 0.498 4.848 4.350 0.000 0.000 0.262 27 E C 0.402 176.954 176.600 -0.079 0.000 1.038 27 E CA 0.103 56.391 56.400 -0.186 0.000 0.921 27 E CB 0.958 30.503 29.700 -0.258 0.000 0.950 27 E HN 0.925 nan 8.360 nan 0.000 0.438 28 A N 3.537 126.344 122.820 -0.022 0.000 2.310 28 A HA 0.309 4.630 4.320 0.000 0.000 0.299 28 A C 0.378 177.962 177.584 -0.001 0.000 1.147 28 A CA -0.021 52.009 52.037 -0.012 0.000 0.818 28 A CB 0.189 19.186 19.000 -0.004 0.000 1.096 28 A HN 0.823 nan 8.150 nan 0.000 0.495 29 D N 0.882 121.279 120.400 -0.004 0.000 3.740 29 D HA -0.221 4.419 4.640 0.000 0.000 0.147 29 D C 0.015 176.319 176.300 0.008 0.000 0.885 29 D CA 1.886 55.888 54.000 0.003 0.000 1.051 29 D CB -0.635 40.169 40.800 0.007 0.000 0.480 29 D HN 0.676 nan 8.370 nan 0.000 0.469 30 D N 1.392 121.802 120.400 0.017 0.000 2.378 30 D HA 0.220 4.860 4.640 0.000 0.000 0.227 30 D C 1.367 177.688 176.300 0.034 0.000 1.012 30 D CA 1.457 55.471 54.000 0.023 0.000 0.905 30 D CB -0.322 40.493 40.800 0.026 0.000 0.895 30 D HN 0.676 nan 8.370 nan 0.000 0.532 31 G N 1.276 110.098 108.800 0.037 0.000 2.273 31 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 31 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 31 G C 1.076 176.043 174.900 0.111 0.000 1.047 31 G CA 0.200 45.339 45.100 0.064 0.000 0.869 31 G HN 0.268 nan 8.290 nan 0.000 0.502 32 I N 0.502 121.124 120.570 0.087 0.000 2.193 32 I HA -0.086 4.084 4.170 0.000 0.000 0.240 32 I C 2.777 178.952 176.117 0.097 0.000 1.084 32 I CA 2.262 63.612 61.300 0.084 0.000 1.365 32 I CB -1.664 36.370 38.000 0.056 0.000 1.064 32 I HN 0.256 nan 8.210 nan 0.000 0.410 33 T N 0.462 115.074 114.554 0.097 0.000 2.833 33 T HA -0.218 4.132 4.350 0.000 0.000 0.269 33 T C 1.837 176.607 174.700 0.116 0.000 1.054 33 T CA 1.117 63.271 62.100 0.089 0.000 1.135 33 T CB -0.546 68.370 68.868 0.079 0.000 0.869 33 T HN 0.289 nan 8.240 nan 0.000 0.466 34 Y N 2.332 122.657 120.300 0.041 0.000 2.128 34 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 34 Y C 2.593 178.532 175.900 0.066 0.000 1.154 34 Y CA 1.561 59.690 58.100 0.049 0.000 1.149 34 Y CB -0.477 38.008 38.460 0.040 0.000 0.976 34 Y HN 0.119 nan 8.280 nan 0.000 0.505 35 S N -0.396 115.372 115.700 0.113 0.000 2.387 35 S HA -0.152 4.318 4.470 0.000 0.000 0.226 35 S C 1.796 176.399 174.600 0.004 0.000 1.026 35 S CA 1.167 59.388 58.200 0.035 0.000 0.972 35 S CB -0.293 62.980 63.200 0.121 0.000 0.814 35 S HN 0.486 nan 8.310 nan 0.000 0.477 36 E N 2.326 122.541 120.200 0.025 0.000 2.153 36 E HA -0.100 4.250 4.350 0.000 0.000 0.194 36 E C 1.663 178.260 176.600 -0.006 0.000 0.988 36 E CA 0.949 57.357 56.400 0.014 0.000 0.811 36 E CB -0.249 29.462 29.700 0.019 0.000 0.746 36 E HN 0.243 nan 8.360 nan 0.000 0.466 37 N N -0.067 118.623 118.700 -0.016 0.000 2.205 37 N HA -0.140 4.600 4.740 0.000 0.000 0.186 37 N C 1.660 177.221 175.510 0.084 0.000 1.015 37 N CA 1.165 54.213 53.050 -0.004 0.000 0.862 37 N CB -0.070 38.414 38.487 -0.005 0.000 0.986 37 N HN 0.330 nan 8.380 nan 0.000 0.429 38 I N 0.175 120.778 120.570 0.055 0.000 2.429 38 I HA -0.060 4.111 4.170 0.000 0.000 0.247 38 I C 2.182 178.378 176.117 0.132 0.000 1.099 38 I CA 0.454 61.832 61.300 0.130 0.000 1.422 38 I CB -0.205 37.816 38.000 0.036 0.000 1.112 38 I HN -0.003 nan 8.210 nan 0.000 0.430 39 A N 0.966 123.825 122.820 0.065 0.000 1.940 39 A HA -0.207 4.113 4.320 0.000 0.000 0.219 39 A C 2.499 180.109 177.584 0.043 0.000 1.176 39 A CA 1.932 54.001 52.037 0.054 0.000 0.631 39 A CB -0.797 18.224 19.000 0.035 0.000 0.814 39 A HN 0.435 nan 8.150 nan 0.000 0.446 40 A N -1.326 121.496 122.820 0.004 0.000 1.933 40 A HA -0.047 4.273 4.320 0.000 0.000 0.218 40 A C 2.016 179.558 177.584 -0.070 0.000 1.175 40 A CA 1.452 53.448 52.037 -0.068 0.000 0.628 40 A CB -0.716 18.191 19.000 -0.155 0.000 0.814 40 A HN 0.517 nan 8.150 nan 0.000 0.444 41 F N 0.277 120.221 119.950 -0.011 0.000 2.113 41 F HA -0.144 4.383 4.527 0.000 0.000 0.297 41 F C 2.337 178.129 175.800 -0.014 0.000 1.103 41 F CA 1.409 59.402 58.000 -0.013 0.000 1.248 41 F CB 0.090 39.085 39.000 -0.010 0.000 0.999 41 F HN 0.036 nan 8.300 nan 0.000 0.475 42 K N 0.519 121.037 120.400 0.196 0.000 2.209 42 K HA -0.117 4.203 4.320 0.000 0.000 0.204 42 K C 1.860 178.496 176.600 0.061 0.000 1.048 42 K CA 1.099 57.449 56.287 0.105 0.000 0.940 42 K CB -0.547 32.000 32.500 0.078 0.000 0.729 42 K HN 0.345 nan 8.250 nan 0.000 0.451 43 R N 0.433 120.958 120.500 0.042 0.000 2.115 43 R HA 0.079 4.419 4.340 0.000 0.000 0.230 43 R C 0.899 177.197 176.300 -0.004 0.000 1.111 43 R CA 0.303 56.410 56.100 0.013 0.000 0.976 43 R CB -0.280 30.019 30.300 -0.003 0.000 0.870 43 R HN 0.126 nan 8.270 nan 0.000 0.445 44 I N 2.362 122.930 120.570 -0.003 0.000 2.618 44 I HA -0.013 4.157 4.170 0.000 0.000 0.284 44 I C 0.436 176.534 176.117 -0.031 0.000 1.146 44 I CA 0.131 61.408 61.300 -0.038 0.000 1.425 44 I CB 0.433 38.412 38.000 -0.035 0.000 1.383 44 I HN -0.057 nan 8.210 nan 0.000 0.562 45 R N 6.830 127.290 120.500 -0.066 0.000 2.407 45 R HA 0.588 4.928 4.340 0.000 0.000 0.303 45 R C -0.690 175.566 176.300 -0.073 0.000 0.981 45 R CA -0.871 55.198 56.100 -0.052 0.000 0.905 45 R CB 1.360 31.633 30.300 -0.046 0.000 1.099 45 R HN 0.546 nan 8.270 nan 0.000 0.459 46 L N 3.045 124.240 121.223 -0.047 0.000 2.357 46 L HA 0.509 4.850 4.340 0.000 0.000 0.273 46 L C 0.604 177.438 176.870 -0.060 0.000 1.080 46 L CA -0.562 54.244 54.840 -0.056 0.000 0.803 46 L CB 0.978 43.014 42.059 -0.038 0.000 1.174 46 L HN 0.315 nan 8.230 nan 0.000 0.443 47 R N 2.908 123.363 120.500 -0.074 0.000 2.335 47 R HA 0.315 4.655 4.340 0.000 0.000 0.302 47 R C -2.438 173.779 176.300 -0.138 0.000 1.147 47 R CA -1.571 54.479 56.100 -0.082 0.000 1.111 47 R CB 0.847 31.115 30.300 -0.053 0.000 1.122 47 R HN 0.368 nan 8.270 nan 0.000 0.557 48 P HA 0.175 nan 4.420 nan 0.000 0.274 48 P C -0.747 176.238 177.300 -0.524 0.000 1.231 48 P CA -0.479 62.374 63.100 -0.413 0.000 0.790 48 P CB 1.045 32.387 31.700 -0.597 0.000 0.951 49 R N 2.393 122.617 120.500 -0.460 0.000 2.388 49 R HA 0.393 4.733 4.340 0.000 0.000 0.314 49 R C -0.225 175.916 176.300 -0.265 0.000 0.959 49 R CA -0.677 55.244 56.100 -0.298 0.000 0.851 49 R CB 0.344 30.566 30.300 -0.131 0.000 1.168 49 R HN 0.550 nan 8.270 nan 0.000 0.472 50 Y N 1.174 121.475 120.300 0.001 0.000 2.496 50 Y HA 0.311 4.862 4.550 0.000 0.000 0.325 50 Y C 1.632 177.532 175.900 0.000 0.000 1.271 50 Y CA -1.079 57.021 58.100 -0.000 0.000 1.368 50 Y CB 0.893 39.354 38.460 0.001 0.000 1.415 50 Y HN 0.328 nan 8.280 nan 0.000 0.527 51 L N -0.114 121.230 121.223 0.202 0.000 3.865 51 L HA -0.281 4.059 4.340 0.000 0.000 0.408 51 L C -0.327 176.583 176.870 0.066 0.000 1.209 51 L CA 0.446 55.345 54.840 0.099 0.000 0.940 51 L CB -1.456 40.651 42.059 0.079 0.000 1.971 51 L HN 0.674 nan 8.230 nan 0.000 0.899 52 R N 0.067 120.606 120.500 0.064 0.000 2.643 52 R HA 0.365 4.705 4.340 0.000 0.000 0.272 52 R C 0.116 176.434 176.300 0.030 0.000 0.995 52 R CA -0.914 55.207 56.100 0.035 0.000 1.032 52 R CB 1.088 31.401 30.300 0.022 0.000 1.126 52 R HN -0.041 nan 8.270 nan 0.000 0.505 53 D N 1.937 122.349 120.400 0.019 0.000 2.344 53 D HA 0.022 4.663 4.640 0.000 0.000 0.253 53 D C 0.055 176.361 176.300 0.011 0.000 1.255 53 D CA 0.184 54.193 54.000 0.016 0.000 0.894 53 D CB 0.615 41.422 40.800 0.012 0.000 1.067 53 D HN 0.204 nan 8.370 nan 0.000 0.492 54 M N 2.761 122.369 119.600 0.013 0.000 2.756 54 M HA 0.038 4.518 4.480 0.000 0.000 0.320 54 M C 1.507 177.812 176.300 0.009 0.000 1.245 54 M CA -0.039 55.262 55.300 0.002 0.000 0.972 54 M CB -0.303 32.298 32.600 0.003 0.000 1.327 54 M HN 0.426 nan 8.290 nan 0.000 0.505 55 S N 0.011 115.721 115.700 0.016 0.000 2.423 55 S HA -0.001 4.469 4.470 0.000 0.000 0.231 55 S C 0.830 175.450 174.600 0.033 0.000 1.014 55 S CA 0.816 59.032 58.200 0.025 0.000 0.965 55 S CB 0.127 63.339 63.200 0.020 0.000 0.785 55 S HN 0.271 nan 8.310 nan 0.000 0.495 56 K N 1.917 122.329 120.400 0.020 0.000 2.572 56 K HA 0.519 4.839 4.320 0.000 0.000 0.244 56 K C -1.597 175.003 176.600 0.000 0.000 0.965 56 K CA -0.334 55.968 56.287 0.026 0.000 0.943 56 K CB 1.807 34.318 32.500 0.019 0.000 1.154 56 K HN 0.086 nan 8.250 nan 0.000 0.447 57 V N 2.479 122.386 119.914 -0.012 0.000 2.350 57 V HA 0.162 4.282 4.120 0.000 0.000 0.276 57 V C -0.036 176.033 176.094 -0.042 0.000 1.028 57 V CA -0.744 61.484 62.300 -0.121 0.000 0.860 57 V CB 1.446 33.003 31.823 -0.444 0.000 0.990 57 V HN 0.501 nan 8.190 nan 0.000 0.453 58 D N 3.076 123.459 120.400 -0.028 0.000 2.232 58 D HA 0.252 4.892 4.640 0.000 0.000 0.242 58 D C 0.623 176.923 176.300 -0.000 0.000 1.093 58 D CA -0.032 53.972 54.000 0.008 0.000 0.845 58 D CB 2.231 43.034 40.800 0.004 0.000 1.124 58 D HN 0.501 nan 8.370 nan 0.000 0.467 59 T N 2.886 117.457 114.554 0.029 0.000 3.054 59 T HA 0.148 4.498 4.350 0.000 0.000 0.255 59 T C 0.844 175.548 174.700 0.007 0.000 1.035 59 T CA -0.094 62.017 62.100 0.019 0.000 0.941 59 T CB 0.192 69.094 68.868 0.057 0.000 1.026 59 T HN 0.259 nan 8.240 nan 0.000 0.533 60 R N 0.999 121.503 120.500 0.007 0.000 2.679 60 R HA 0.557 4.897 4.340 0.000 0.000 0.269 60 R C 0.118 176.421 176.300 0.005 0.000 1.076 60 R CA 0.064 56.165 56.100 0.000 0.000 1.160 60 R CB 0.873 31.172 30.300 -0.001 0.000 1.054 60 R HN 0.095 nan 8.270 nan 0.000 0.507 61 T N -0.867 113.691 114.554 0.006 0.000 2.658 61 T HA 0.353 4.703 4.350 0.000 0.000 0.306 61 T C -1.560 173.158 174.700 0.030 0.000 1.544 61 T CA -0.491 61.623 62.100 0.023 0.000 0.991 61 T CB 1.483 70.372 68.868 0.035 0.000 1.774 61 T HN 0.754 nan 8.240 nan 0.000 0.479 62 T N 0.186 114.777 114.554 0.061 0.000 2.903 62 T HA 0.781 5.132 4.350 0.000 0.000 0.299 62 T C -0.889 173.911 174.700 0.166 0.000 1.093 62 T CA -0.819 61.329 62.100 0.081 0.000 1.002 62 T CB 1.137 70.042 68.868 0.062 0.000 1.127 62 T HN 0.946 nan 8.240 nan 0.000 0.488 63 I N -0.585 120.124 120.570 0.232 0.000 2.569 63 I HA 0.530 4.700 4.170 0.000 0.000 0.290 63 I C -0.267 176.122 176.117 0.452 0.000 1.088 63 I CA -1.086 60.454 61.300 0.399 0.000 1.047 63 I CB 2.181 40.407 38.000 0.377 0.000 1.237 63 I HN 0.607 nan 8.210 nan 0.000 0.421 64 Q N 4.025 124.087 119.800 0.437 0.000 2.457 64 Q HA -0.242 4.098 4.340 0.000 0.000 0.283 64 Q C 1.191 177.326 176.000 0.225 0.000 1.234 64 Q CA 1.420 57.428 55.803 0.342 0.000 0.877 64 Q CB -1.695 27.307 28.738 0.440 0.000 1.250 64 Q HN 1.650 nan 8.270 nan 0.000 0.481 65 G N -0.803 108.095 108.800 0.164 0.000 2.245 65 G HA2 -0.386 3.574 3.960 0.000 0.000 0.264 65 G HA3 -0.386 3.574 3.960 0.000 0.000 0.264 65 G C 0.089 175.001 174.900 0.021 0.000 0.985 65 G CA 0.835 45.985 45.100 0.083 0.000 0.625 65 G HN 0.469 nan 8.290 nan 0.000 0.536 66 Q N 1.119 120.917 119.800 -0.003 0.000 2.261 66 Q HA 0.602 4.942 4.340 0.000 0.000 0.252 66 Q C 0.169 176.075 176.000 -0.157 0.000 0.915 66 Q CA -0.344 55.327 55.803 -0.219 0.000 0.915 66 Q CB 0.725 29.052 28.738 -0.685 0.000 1.204 66 Q HN 0.479 nan 8.270 nan 0.000 0.421 67 E N 3.977 124.079 120.200 -0.164 0.000 2.331 67 E HA 0.430 4.780 4.350 0.000 0.000 0.272 67 E C -0.694 175.853 176.600 -0.089 0.000 1.036 67 E CA -0.441 55.906 56.400 -0.088 0.000 0.864 67 E CB 0.575 30.235 29.700 -0.067 0.000 1.035 67 E HN 0.687 nan 8.360 nan 0.000 0.408 68 I N 0.020 120.571 120.570 -0.033 0.000 2.865 68 I HA 0.307 4.478 4.170 0.000 0.000 0.302 68 I C 0.600 176.701 176.117 -0.026 0.000 1.140 68 I CA -0.893 60.397 61.300 -0.017 0.000 1.021 68 I CB 2.056 40.061 38.000 0.008 0.000 1.233 68 I HN 0.335 nan 8.210 nan 0.000 0.427 69 S N 2.428 118.109 115.700 -0.031 0.000 2.374 69 S HA 0.046 4.516 4.470 0.000 0.000 0.227 69 S C 0.733 175.315 174.600 -0.030 0.000 1.037 69 S CA 1.756 59.937 58.200 -0.031 0.000 1.024 69 S CB -0.352 62.825 63.200 -0.039 0.000 0.861 69 S HN 0.920 nan 8.310 nan 0.000 0.456 70 A N 0.011 122.802 122.820 -0.048 0.000 2.610 70 A HA 0.624 4.944 4.320 0.000 0.000 0.291 70 A C -3.075 174.460 177.584 -0.081 0.000 1.086 70 A CA -1.430 50.577 52.037 -0.050 0.000 0.677 70 A CB 0.562 19.531 19.000 -0.052 0.000 1.278 70 A HN -0.042 nan 8.150 nan 0.000 0.414 71 P HA 0.318 nan 4.420 nan 0.000 0.237 71 P C -0.945 176.252 177.300 -0.172 0.000 1.723 71 P CA 0.590 63.632 63.100 -0.098 0.000 0.882 71 P CB -0.609 31.074 31.700 -0.030 0.000 1.810 72 I N -0.025 120.415 120.570 -0.215 0.000 2.448 72 I HA 0.291 4.461 4.170 0.000 0.000 0.281 72 I C -0.118 175.788 176.117 -0.351 0.000 1.027 72 I CA -0.504 60.643 61.300 -0.255 0.000 1.111 72 I CB 1.316 39.213 38.000 -0.172 0.000 1.236 72 I HN 0.040 nan 8.210 nan 0.000 0.452 73 C N 5.527 124.497 119.300 -0.550 0.000 2.871 73 C HA 0.602 5.062 4.460 0.000 0.000 0.351 73 C C 0.115 174.898 174.990 -0.344 0.000 1.338 73 C CA -0.807 57.849 59.018 -0.604 0.000 1.686 73 C CB 2.068 29.128 27.740 -1.134 0.000 2.135 73 C HN 0.531 nan 8.230 nan 0.000 0.476 74 I N 1.824 122.315 120.570 -0.132 0.000 2.312 74 I HA 0.229 4.400 4.170 0.000 0.000 0.290 74 I C 0.421 176.711 176.117 0.288 0.000 1.008 74 I CA 0.522 61.864 61.300 0.069 0.000 1.226 74 I CB 1.016 39.057 38.000 0.069 0.000 1.371 74 I HN 0.554 nan 8.210 nan 0.000 0.468 75 S N 7.658 123.505 115.700 0.246 0.000 2.603 75 S HA 0.287 4.757 4.470 0.000 0.000 0.268 75 S C -2.182 172.463 174.600 0.075 0.000 1.317 75 S CA -1.055 57.224 58.200 0.133 0.000 1.012 75 S CB 0.731 63.952 63.200 0.035 0.000 0.926 75 S HN 0.401 nan 8.310 nan 0.000 0.539 76 P HA 0.130 nan 4.420 nan 0.000 0.267 76 P C -1.026 176.290 177.300 0.026 0.000 1.209 76 P CA -0.088 63.006 63.100 -0.010 0.000 0.763 76 P CB 0.184 31.796 31.700 -0.147 0.000 0.816 77 T N -0.060 114.591 114.554 0.162 0.000 3.011 77 T HA 0.636 4.986 4.350 0.000 0.000 0.303 77 T C -0.086 174.787 174.700 0.288 0.000 0.997 77 T CA -0.872 61.352 62.100 0.207 0.000 1.007 77 T CB 1.325 70.314 68.868 0.202 0.000 1.017 77 T HN 0.436 nan 8.240 nan 0.000 0.443 78 A N 2.777 125.725 122.820 0.215 0.000 2.406 78 A HA 0.645 4.965 4.320 0.000 0.000 0.243 78 A C 0.308 178.054 177.584 0.270 0.000 1.082 78 A CA -0.659 51.408 52.037 0.051 0.000 0.786 78 A CB -0.833 18.096 19.000 -0.119 0.000 1.029 78 A HN 1.235 nan 8.150 nan 0.000 0.495 79 F N -0.132 120.032 119.950 0.356 0.000 2.635 79 F HA -0.246 4.281 4.527 0.000 0.000 0.228 79 F C 1.097 177.147 175.800 0.417 0.000 1.029 79 F CA 1.137 59.323 58.000 0.309 0.000 0.907 79 F CB -1.861 37.255 39.000 0.194 0.000 0.893 79 F HN 0.841 nan 8.300 nan 0.000 0.845 80 H N -1.109 118.187 119.070 0.376 0.000 2.521 80 H HA -0.111 4.445 4.556 0.000 0.000 0.286 80 H C 1.994 177.536 175.328 0.357 0.000 1.034 80 H CA 0.747 56.997 56.048 0.338 0.000 1.278 80 H CB 0.272 30.209 29.762 0.292 0.000 1.386 80 H HN 0.505 nan 8.280 nan 0.000 0.567 81 S N 0.970 116.959 115.700 0.482 0.000 2.500 81 S HA -0.076 4.394 4.470 0.000 0.000 0.239 81 S C 2.043 176.805 174.600 0.269 0.000 0.989 81 S CA 0.581 58.999 58.200 0.364 0.000 0.951 81 S CB -0.218 63.147 63.200 0.275 0.000 0.759 81 S HN 0.493 nan 8.310 nan 0.000 0.523 82 I N -1.993 118.749 120.570 0.287 0.000 3.251 82 I HA 0.229 4.399 4.170 0.000 0.000 0.277 82 I C 1.710 177.984 176.117 0.262 0.000 1.268 82 I CA 0.633 62.065 61.300 0.220 0.000 1.449 82 I CB -0.180 37.948 38.000 0.213 0.000 1.083 82 I HN 0.170 nan 8.210 nan 0.000 0.464 83 A N 0.114 123.126 122.820 0.320 0.000 2.055 83 A HA 0.182 4.502 4.320 0.000 0.000 0.205 83 A C 0.643 178.504 177.584 0.462 0.000 1.235 83 A CA -0.058 52.193 52.037 0.356 0.000 0.822 83 A CB 0.232 19.425 19.000 0.322 0.000 0.903 83 A HN 0.655 nan 8.150 nan 0.000 0.473 84 W N -0.467 120.942 121.300 0.182 0.000 3.573 84 W HA 0.333 4.993 4.660 0.000 0.000 0.306 84 W C -3.022 173.607 176.519 0.183 0.000 1.227 84 W CA -1.347 56.095 57.345 0.160 0.000 1.212 84 W CB 1.304 30.849 29.460 0.141 0.000 1.331 84 W HN -0.018 nan 8.180 nan 0.000 0.524 85 P HA -0.227 nan 4.420 nan 0.000 0.216 85 P C 1.066 178.492 177.300 0.209 0.000 1.157 85 P CA 2.097 65.164 63.100 -0.054 0.000 0.880 85 P CB 0.316 31.859 31.700 -0.262 0.000 0.791 86 D N -1.634 118.914 120.400 0.247 0.000 2.310 86 D HA -0.006 4.634 4.640 0.000 0.000 0.212 86 D C 1.573 178.007 176.300 0.223 0.000 0.965 86 D CA 1.338 55.488 54.000 0.251 0.000 0.879 86 D CB -0.711 40.303 40.800 0.357 0.000 0.921 86 D HN 0.077 nan 8.370 nan 0.000 0.510 87 G N 0.936 110.015 108.800 0.465 0.000 2.614 87 G HA2 -0.442 3.519 3.960 0.000 0.000 0.303 87 G HA3 -0.442 3.519 3.960 0.000 0.000 0.303 87 G C 1.025 176.146 174.900 0.368 0.000 1.270 87 G CA 0.722 46.126 45.100 0.508 0.000 0.988 87 G HN 0.291 nan 8.290 nan 0.000 0.551 88 E N 0.648 121.046 120.200 0.329 0.000 2.267 88 E HA -0.028 4.323 4.350 0.000 0.000 0.197 88 E C 2.460 179.135 176.600 0.124 0.000 0.998 88 E CA 1.595 58.128 56.400 0.222 0.000 0.830 88 E CB -0.114 29.696 29.700 0.184 0.000 0.751 88 E HN 0.600 nan 8.360 nan 0.000 0.491 89 K N -0.030 120.351 120.400 -0.032 0.000 2.026 89 K HA -0.066 4.254 4.320 0.000 0.000 0.208 89 K C 2.247 178.839 176.600 -0.013 0.000 1.048 89 K CA 1.412 57.654 56.287 -0.074 0.000 0.929 89 K CB -0.133 32.226 32.500 -0.236 0.000 0.713 89 K HN -0.005 nan 8.250 nan 0.000 0.439 90 S N 0.380 116.095 115.700 0.025 0.000 2.383 90 S HA -0.104 4.366 4.470 0.000 0.000 0.227 90 S C 1.979 176.535 174.600 -0.072 0.000 1.026 90 S CA 1.568 59.763 58.200 -0.008 0.000 0.981 90 S CB -0.257 62.940 63.200 -0.005 0.000 0.818 90 S HN 0.353 nan 8.310 nan 0.000 0.472 91 T N 2.476 116.996 114.554 -0.056 0.000 2.708 91 T HA -0.047 4.303 4.350 0.000 0.000 0.266 91 T C 2.182 176.668 174.700 -0.357 0.000 1.037 91 T CA 1.231 63.195 62.100 -0.226 0.000 1.146 91 T CB -0.560 68.186 68.868 -0.203 0.000 0.865 91 T HN 0.456 nan 8.240 nan 0.000 0.435 92 A N 2.138 124.851 122.820 -0.179 0.000 1.883 92 A HA -0.183 4.137 4.320 0.000 0.000 0.217 92 A C 2.396 179.959 177.584 -0.036 0.000 1.186 92 A CA 1.604 53.643 52.037 0.004 0.000 0.624 92 A CB -0.565 18.541 19.000 0.176 0.000 0.822 92 A HN 0.433 nan 8.150 nan 0.000 0.444 93 R N -0.605 119.868 120.500 -0.045 0.000 2.091 93 R HA -0.118 4.222 4.340 0.000 0.000 0.238 93 R C 2.497 178.754 176.300 -0.071 0.000 1.136 93 R CA 1.308 57.381 56.100 -0.045 0.000 0.959 93 R CB -0.552 29.725 30.300 -0.038 0.000 0.856 93 R HN 0.528 nan 8.270 nan 0.000 0.437 94 A N 1.419 124.172 122.820 -0.111 0.000 1.902 94 A HA -0.083 4.237 4.320 0.000 0.000 0.217 94 A C 2.422 179.929 177.584 -0.128 0.000 1.181 94 A CA 1.614 53.574 52.037 -0.128 0.000 0.623 94 A CB -0.619 18.280 19.000 -0.167 0.000 0.818 94 A HN 0.394 nan 8.150 nan 0.000 0.443 95 A N -0.670 122.056 122.820 -0.157 0.000 1.902 95 A HA -0.237 4.083 4.320 0.000 0.000 0.217 95 A C 2.224 179.777 177.584 -0.052 0.000 1.181 95 A CA 1.894 53.856 52.037 -0.125 0.000 0.623 95 A CB -0.617 18.299 19.000 -0.139 0.000 0.818 95 A HN 0.691 nan 8.150 nan 0.000 0.443 96 Q N -0.453 119.330 119.800 -0.028 0.000 2.050 96 Q HA -0.246 4.095 4.340 0.000 0.000 0.202 96 Q C 2.077 178.064 176.000 -0.021 0.000 0.980 96 Q CA 1.927 57.727 55.803 -0.005 0.000 0.840 96 Q CB -0.221 28.516 28.738 -0.001 0.000 0.898 96 Q HN 0.792 nan 8.270 nan 0.000 0.424 97 E N -0.598 119.579 120.200 -0.038 0.000 2.150 97 E HA -0.156 4.194 4.350 0.000 0.000 0.193 97 E C 1.571 178.143 176.600 -0.047 0.000 0.985 97 E CA 0.930 57.306 56.400 -0.041 0.000 0.814 97 E CB -0.107 29.565 29.700 -0.047 0.000 0.752 97 E HN 0.473 nan 8.360 nan 0.000 0.466 98 A N 0.926 123.711 122.820 -0.059 0.000 2.167 98 A HA -0.085 4.235 4.320 0.000 0.000 0.214 98 A C 0.862 178.415 177.584 -0.051 0.000 1.151 98 A CA 0.708 52.706 52.037 -0.066 0.000 0.735 98 A CB -0.469 18.476 19.000 -0.092 0.000 0.802 98 A HN 0.570 nan 8.150 nan 0.000 0.467 99 N N -0.902 117.778 118.700 -0.032 0.000 2.726 99 N HA -0.171 4.570 4.740 0.000 0.000 0.253 99 N C -0.511 174.998 175.510 -0.000 0.000 1.059 99 N CA 0.599 53.644 53.050 -0.009 0.000 0.701 99 N CB -1.050 37.425 38.487 -0.020 0.000 0.899 99 N HN 0.613 nan 8.380 nan 0.000 0.548 100 I N -2.624 117.943 120.570 -0.004 0.000 3.322 100 I HA 0.556 4.726 4.170 0.000 0.000 0.313 100 I C 0.094 176.187 176.117 -0.040 0.000 1.129 100 I CA -1.115 60.163 61.300 -0.036 0.000 0.963 100 I CB 1.174 39.093 38.000 -0.136 0.000 1.273 100 I HN 0.080 nan 8.210 nan 0.000 0.473 101 C N 2.355 121.511 119.300 -0.241 0.000 2.435 101 C HA 0.576 5.036 4.460 0.000 0.000 0.375 101 C C -0.725 174.041 174.990 -0.373 0.000 1.281 101 C CA -0.140 58.510 59.018 -0.615 0.000 1.963 101 C CB -0.586 26.420 27.740 -1.224 0.000 2.490 101 C HN 0.681 nan 8.230 nan 0.000 0.557 102 Y N 6.402 126.452 120.300 -0.417 0.000 2.402 102 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 102 Y C -0.587 175.239 175.900 -0.123 0.000 0.960 102 Y CA -1.005 56.976 58.100 -0.198 0.000 1.228 102 Y CB 0.849 39.245 38.460 -0.106 0.000 1.120 102 Y HN 0.496 nan 8.280 nan 0.000 0.491 103 V N 8.537 128.467 119.914 0.026 0.000 2.408 103 V HA 0.224 4.344 4.120 0.000 0.000 0.267 103 V C 0.496 176.476 176.094 -0.190 0.000 1.047 103 V CA -0.479 61.788 62.300 -0.055 0.000 0.937 103 V CB 0.402 32.231 31.823 0.010 0.000 0.999 103 V HN 0.641 nan 8.190 nan 0.000 0.472 104 I N 3.905 124.295 120.570 -0.300 0.000 2.395 104 I HA 0.203 4.373 4.170 0.000 0.000 0.289 104 I C 0.939 176.996 176.117 -0.100 0.000 1.023 104 I CA 0.308 61.440 61.300 -0.279 0.000 1.350 104 I CB 1.496 39.395 38.000 -0.169 0.000 1.409 104 I HN 0.657 nan 8.210 nan 0.000 0.507 105 S N 3.568 119.211 115.700 -0.095 0.000 2.585 105 S HA -0.004 4.466 4.470 0.000 0.000 0.273 105 S C 1.264 175.756 174.600 -0.180 0.000 1.339 105 S CA -0.229 57.881 58.200 -0.149 0.000 1.028 105 S CB 1.178 64.337 63.200 -0.068 0.000 0.906 105 S HN 0.697 nan 8.310 nan 0.000 0.528 106 S N 2.413 117.881 115.700 -0.387 0.000 2.515 106 S HA 0.058 4.528 4.470 0.000 0.000 0.231 106 S C -0.151 174.211 174.600 -0.396 0.000 0.987 106 S CA 0.575 58.501 58.200 -0.457 0.000 0.936 106 S CB -0.343 62.458 63.200 -0.666 0.000 0.766 106 S HN 0.741 nan 8.310 nan 0.000 0.528 107 Y N 1.534 121.774 120.300 -0.100 0.000 2.557 107 Y HA 0.625 5.175 4.550 0.000 0.000 0.352 107 Y C 0.437 176.037 175.900 -0.500 0.000 0.918 107 Y CA -1.354 56.559 58.100 -0.313 0.000 1.232 107 Y CB -0.481 37.657 38.460 -0.537 0.000 1.235 107 Y HN 0.206 nan 8.280 nan 0.000 0.596 108 A N -0.182 122.603 122.820 -0.058 0.000 2.332 108 A HA 0.403 4.724 4.320 0.000 0.000 0.258 108 A C 1.231 178.899 177.584 0.140 0.000 1.087 108 A CA 0.018 52.058 52.037 0.005 0.000 0.802 108 A CB 0.553 19.589 19.000 0.060 0.000 1.042 108 A HN 0.442 nan 8.150 nan 0.000 0.489 109 S N -0.707 115.137 115.700 0.240 0.000 2.436 109 S HA 0.071 4.541 4.470 0.000 0.000 0.228 109 S C -0.165 174.407 174.600 -0.046 0.000 1.014 109 S CA 1.088 59.408 58.200 0.199 0.000 0.950 109 S CB -0.303 63.037 63.200 0.233 0.000 0.784 109 S HN 0.599 nan 8.310 nan 0.000 0.504 110 Y N 1.322 121.705 120.300 0.137 0.000 2.549 110 Y HA 0.449 4.999 4.550 0.000 0.000 0.339 110 Y C 0.674 176.625 175.900 0.085 0.000 1.053 110 Y CA -1.503 56.662 58.100 0.109 0.000 1.105 110 Y CB 0.867 39.392 38.460 0.108 0.000 1.258 110 Y HN -0.040 nan 8.280 nan 0.000 0.478 111 S N 1.006 116.839 115.700 0.222 0.000 2.584 111 S HA 0.151 4.621 4.470 0.000 0.000 0.270 111 S C 0.968 175.637 174.600 0.115 0.000 1.346 111 S CA -0.581 57.695 58.200 0.127 0.000 1.018 111 S CB 0.409 63.666 63.200 0.094 0.000 0.899 111 S HN 0.735 nan 8.310 nan 0.000 0.542 112 L N 0.576 121.820 121.223 0.036 0.000 2.079 112 L HA -0.149 4.191 4.340 0.000 0.000 0.210 112 L C 2.677 179.595 176.870 0.080 0.000 1.081 112 L CA 1.611 56.475 54.840 0.040 0.000 0.752 112 L CB -0.823 41.161 42.059 -0.124 0.000 0.896 112 L HN 0.679 nan 8.230 nan 0.000 0.433 113 E N 0.287 120.518 120.200 0.053 0.000 2.058 113 E HA -0.212 4.139 4.350 0.000 0.000 0.194 113 E C 1.880 178.515 176.600 0.059 0.000 0.997 113 E CA 1.418 57.847 56.400 0.049 0.000 0.801 113 E CB -0.244 29.479 29.700 0.038 0.000 0.746 113 E HN 0.400 nan 8.360 nan 0.000 0.450 114 D N -0.059 120.393 120.400 0.087 0.000 2.144 114 D HA -0.112 4.528 4.640 0.000 0.000 0.199 114 D C 2.034 178.366 176.300 0.053 0.000 0.984 114 D CA 0.801 54.853 54.000 0.087 0.000 0.834 114 D CB -0.159 40.741 40.800 0.168 0.000 0.955 114 D HN 0.216 nan 8.370 nan 0.000 0.465 115 I N 0.435 121.054 120.570 0.082 0.000 2.202 115 I HA -0.209 3.962 4.170 0.000 0.000 0.242 115 I C 2.462 178.608 176.117 0.048 0.000 1.091 115 I CA 0.591 61.936 61.300 0.076 0.000 1.368 115 I CB -0.206 37.876 38.000 0.137 0.000 1.058 115 I HN -0.130 nan 8.210 nan 0.000 0.410 116 V N 1.167 121.099 119.914 0.029 0.000 2.407 116 V HA -0.292 3.828 4.120 0.000 0.000 0.248 116 V C 2.728 178.813 176.094 -0.016 0.000 1.055 116 V CA 1.958 64.240 62.300 -0.031 0.000 1.049 116 V CB -0.979 30.806 31.823 -0.063 0.000 0.662 116 V HN 0.498 nan 8.190 nan 0.000 0.455 117 A N -0.003 122.819 122.820 0.003 0.000 1.933 117 A HA -0.125 4.196 4.320 0.000 0.000 0.218 117 A C 2.388 179.972 177.584 -0.000 0.000 1.175 117 A CA 1.992 54.030 52.037 0.003 0.000 0.628 117 A CB -0.671 18.337 19.000 0.014 0.000 0.814 117 A HN 0.585 nan 8.150 nan 0.000 0.444 118 A N -1.184 121.635 122.820 -0.001 0.000 2.015 118 A HA 0.414 4.734 4.320 0.000 0.000 0.219 118 A C 1.332 178.914 177.584 -0.003 0.000 1.163 118 A CA 1.542 53.576 52.037 -0.006 0.000 0.646 118 A CB -0.379 18.610 19.000 -0.019 0.000 0.806 118 A HN 1.425 nan 8.150 nan 0.000 0.448 119 A N -1.143 121.677 122.820 0.000 0.000 3.300 119 A HA 0.590 4.910 4.320 0.000 0.000 0.300 119 A C -1.727 175.849 177.584 -0.013 0.000 1.099 119 A CA -0.768 51.268 52.037 -0.001 0.000 0.846 119 A CB 0.357 19.364 19.000 0.012 0.000 1.255 119 A HN 0.068 nan 8.150 nan 0.000 0.519 120 P HA -0.215 nan 4.420 nan 0.000 0.217 120 P C 0.914 178.196 177.300 -0.030 0.000 1.158 120 P CA 1.661 64.744 63.100 -0.028 0.000 0.887 120 P CB 0.366 32.055 31.700 -0.018 0.000 0.792 121 E N -1.120 119.070 120.200 -0.017 0.000 2.502 121 E HA 0.152 4.502 4.350 0.000 0.000 0.194 121 E C 1.133 177.739 176.600 0.010 0.000 1.062 121 E CA -0.008 56.386 56.400 -0.009 0.000 0.867 121 E CB -0.836 28.859 29.700 -0.008 0.000 0.888 121 E HN 0.143 nan 8.360 nan 0.000 0.510 122 G N 0.738 109.545 108.800 0.010 0.000 2.380 122 G HA2 0.029 3.989 3.960 0.000 0.000 0.242 122 G HA3 0.029 3.989 3.960 0.000 0.000 0.242 122 G C -0.639 174.322 174.900 0.101 0.000 1.298 122 G CA -0.462 44.667 45.100 0.048 0.000 0.878 122 G HN 0.282 nan 8.290 nan 0.000 0.542 123 F N 4.167 124.087 119.950 -0.050 0.000 2.467 123 F HA 0.521 5.048 4.527 0.000 0.000 0.362 123 F C 0.908 176.673 175.800 -0.057 0.000 1.090 123 F CA -1.096 56.875 58.000 -0.049 0.000 1.202 123 F CB 0.530 39.495 39.000 -0.058 0.000 1.113 123 F HN 0.597 nan 8.300 nan 0.000 0.541 124 R N 4.821 125.235 120.500 -0.144 0.000 2.643 124 R HA 0.401 4.742 4.340 0.000 0.000 0.269 124 R C -2.237 174.126 176.300 0.104 0.000 1.037 124 R CA -0.987 54.956 56.100 -0.261 0.000 0.894 124 R CB 1.027 31.174 30.300 -0.254 0.000 1.238 124 R HN 0.482 nan 8.270 nan 0.000 0.459 125 W N 1.445 122.690 121.300 -0.091 0.000 2.671 125 W HA 0.594 5.254 4.660 0.000 0.000 0.360 125 W C -0.823 175.845 176.519 0.248 0.000 1.128 125 W CA -1.405 55.987 57.345 0.078 0.000 1.184 125 W CB 1.142 30.552 29.460 -0.083 0.000 1.415 125 W HN 0.451 nan 8.180 nan 0.000 0.604 126 F N 2.541 122.571 119.950 0.133 0.000 2.507 126 F HA 0.279 4.806 4.527 0.000 0.000 0.328 126 F C -0.201 175.453 175.800 -0.244 0.000 1.136 126 F CA -1.185 56.678 58.000 -0.229 0.000 0.930 126 F CB 1.350 39.926 39.000 -0.706 0.000 1.166 126 F HN 0.136 nan 8.300 nan 0.000 0.436 127 Q N 6.939 126.286 119.800 -0.756 0.000 2.349 127 Q HA 0.344 4.684 4.340 0.000 0.000 0.254 127 Q C -2.026 173.199 176.000 -1.292 0.000 0.980 127 Q CA -0.621 54.692 55.803 -0.817 0.000 0.924 127 Q CB 1.335 29.730 28.738 -0.572 0.000 1.209 127 Q HN 0.784 nan 8.270 nan 0.000 0.445 128 L N 5.827 126.380 121.223 -1.117 0.000 2.325 128 L HA 0.380 4.720 4.340 0.000 0.000 0.281 128 L C -1.688 174.792 176.870 -0.650 0.000 1.004 128 L CA -0.520 53.750 54.840 -0.950 0.000 0.823 128 L CB 1.125 42.753 42.059 -0.719 0.000 1.236 128 L HN 0.491 nan 8.230 nan 0.000 0.415 129 Y N 5.341 125.357 120.300 -0.474 0.000 2.486 129 Y HA 0.271 4.821 4.550 0.000 0.000 0.348 129 Y C 0.629 176.343 175.900 -0.310 0.000 1.000 129 Y CA -0.270 57.602 58.100 -0.380 0.000 1.253 129 Y CB 0.995 39.258 38.460 -0.329 0.000 1.140 129 Y HN 0.592 nan 8.280 nan 0.000 0.526 130 M N 4.536 123.962 119.600 -0.289 0.000 2.249 130 M HA 0.089 4.569 4.480 0.000 0.000 0.340 130 M C -0.379 175.789 176.300 -0.220 0.000 1.166 130 M CA 0.651 55.757 55.300 -0.323 0.000 1.115 130 M CB 0.207 32.402 32.600 -0.675 0.000 1.606 130 M HN 0.493 nan 8.290 nan 0.000 0.448 131 K N 1.175 121.445 120.400 -0.218 0.000 2.331 131 K HA 0.481 4.801 4.320 0.000 0.000 0.238 131 K C 0.938 177.356 176.600 -0.305 0.000 1.058 131 K CA -0.781 55.351 56.287 -0.258 0.000 0.871 131 K CB 1.388 33.640 32.500 -0.412 0.000 1.292 131 K HN 0.598 nan 8.250 nan 0.000 0.470 132 S N 0.631 116.188 115.700 -0.239 0.000 2.359 132 S HA -0.165 4.305 4.470 0.000 0.000 0.224 132 S C 0.538 174.995 174.600 -0.237 0.000 1.035 132 S CA 1.299 59.378 58.200 -0.202 0.000 1.018 132 S CB -0.224 62.909 63.200 -0.113 0.000 0.876 132 S HN 0.580 nan 8.310 nan 0.000 0.448 133 D N -0.082 120.218 120.400 -0.165 0.000 2.346 133 D HA 0.054 4.695 4.640 0.000 0.000 0.260 133 D C -0.465 175.817 176.300 -0.030 0.000 1.252 133 D CA -0.171 53.807 54.000 -0.037 0.000 0.895 133 D CB 0.128 40.955 40.800 0.045 0.000 1.097 133 D HN 0.345 nan 8.370 nan 0.000 0.489 134 W N 2.600 123.967 121.300 0.112 0.000 3.310 134 W HA 0.045 4.706 4.660 0.000 0.000 0.259 134 W C 1.084 177.659 176.519 0.093 0.000 1.324 134 W CA -0.417 56.992 57.345 0.106 0.000 1.636 134 W CB 0.575 30.083 29.460 0.079 0.000 1.104 134 W HN 0.404 nan 8.180 nan 0.000 0.722 135 D N -1.403 119.157 120.400 0.266 0.000 2.597 135 D HA -0.066 4.574 4.640 0.000 0.000 0.261 135 D C 1.691 178.083 176.300 0.153 0.000 1.023 135 D CA 0.335 54.449 54.000 0.190 0.000 0.927 135 D CB -0.670 40.221 40.800 0.151 0.000 1.168 135 D HN 0.122 nan 8.370 nan 0.000 0.491 136 F N 2.680 122.646 119.950 0.027 0.000 2.134 136 F HA -0.101 4.426 4.527 0.000 0.000 0.299 136 F C 1.701 177.498 175.800 -0.005 0.000 1.097 136 F CA 1.486 59.486 58.000 -0.000 0.000 1.264 136 F CB -0.377 38.605 39.000 -0.030 0.000 1.001 136 F HN -0.141 nan 8.300 nan 0.000 0.479 137 N N 0.719 119.509 118.700 0.150 0.000 2.039 137 N HA -0.245 4.495 4.740 0.000 0.000 0.193 137 N C 1.850 177.365 175.510 0.009 0.000 1.044 137 N CA 1.717 54.790 53.050 0.038 0.000 0.847 137 N CB -0.322 38.163 38.487 -0.003 0.000 1.030 137 N HN 0.410 nan 8.380 nan 0.000 0.422 138 K N 1.134 121.610 120.400 0.127 0.000 2.209 138 K HA -0.140 4.180 4.320 0.000 0.000 0.204 138 K C 1.705 178.302 176.600 -0.005 0.000 1.048 138 K CA 1.252 57.598 56.287 0.099 0.000 0.940 138 K CB -0.067 32.520 32.500 0.145 0.000 0.729 138 K HN 0.258 nan 8.250 nan 0.000 0.451 139 Q N -0.227 119.534 119.800 -0.066 0.000 2.172 139 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 139 Q C 2.154 178.037 176.000 -0.195 0.000 0.964 139 Q CA 0.965 56.701 55.803 -0.112 0.000 0.855 139 Q CB 0.050 28.723 28.738 -0.108 0.000 0.918 139 Q HN 0.329 nan 8.270 nan 0.000 0.444 140 M N -0.214 119.193 119.600 -0.322 0.000 2.200 140 M HA -0.109 4.371 4.480 0.000 0.000 0.265 140 M C 2.179 178.378 176.300 -0.169 0.000 1.066 140 M CA 1.066 56.166 55.300 -0.334 0.000 1.127 140 M CB -0.403 31.905 32.600 -0.486 0.000 1.379 140 M HN 0.096 nan 8.290 nan 0.000 0.420 141 V N 0.359 120.215 119.914 -0.095 0.000 2.307 141 V HA -0.277 3.843 4.120 0.000 0.000 0.245 141 V C 2.319 178.389 176.094 -0.040 0.000 1.045 141 V CA 1.601 63.882 62.300 -0.031 0.000 1.024 141 V CB -0.783 31.049 31.823 0.016 0.000 0.651 141 V HN 0.509 nan 8.190 nan 0.000 0.449 142 Q N -0.402 119.374 119.800 -0.040 0.000 2.124 142 Q HA -0.234 4.107 4.340 0.000 0.000 0.202 142 Q C 2.470 178.443 176.000 -0.045 0.000 0.977 142 Q CA 1.655 57.441 55.803 -0.027 0.000 0.850 142 Q CB -0.279 28.447 28.738 -0.020 0.000 0.901 142 Q HN 0.531 nan 8.270 nan 0.000 0.429 143 R N 0.410 120.856 120.500 -0.091 0.000 2.096 143 R HA -0.132 4.208 4.340 0.000 0.000 0.235 143 R C 2.093 178.320 176.300 -0.122 0.000 1.127 143 R CA 1.173 57.206 56.100 -0.111 0.000 0.968 143 R CB -0.150 30.050 30.300 -0.166 0.000 0.861 143 R HN 0.233 nan 8.270 nan 0.000 0.440 144 A N 0.928 123.635 122.820 -0.188 0.000 1.873 144 A HA -0.151 4.169 4.320 0.000 0.000 0.215 144 A C 1.900 179.542 177.584 0.096 0.000 1.186 144 A CA 1.438 53.344 52.037 -0.218 0.000 0.616 144 A CB -0.428 18.360 19.000 -0.353 0.000 0.823 144 A HN 0.467 nan 8.150 nan 0.000 0.442 145 E N -0.211 120.020 120.200 0.052 0.000 2.085 145 E HA -0.166 4.184 4.350 0.000 0.000 0.194 145 E C 2.289 178.934 176.600 0.075 0.000 0.994 145 E CA 1.082 57.530 56.400 0.080 0.000 0.801 145 E CB -0.300 29.426 29.700 0.044 0.000 0.743 145 E HN 0.615 nan 8.360 nan 0.000 0.453 146 A N 0.906 123.753 122.820 0.044 0.000 1.933 146 A HA -0.150 4.170 4.320 0.000 0.000 0.218 146 A C 2.078 179.690 177.584 0.046 0.000 1.175 146 A CA 1.082 53.139 52.037 0.032 0.000 0.628 146 A CB -0.516 18.489 19.000 0.010 0.000 0.814 146 A HN 0.168 nan 8.150 nan 0.000 0.444 147 L N -1.363 119.913 121.223 0.089 0.000 2.610 147 L HA 0.141 4.481 4.340 0.000 0.000 0.232 147 L C 1.674 178.545 176.870 0.002 0.000 1.149 147 L CA 0.586 55.479 54.840 0.089 0.000 0.872 147 L CB -0.158 42.030 42.059 0.214 0.000 0.992 147 L HN 0.631 nan 8.230 nan 0.000 0.447 148 G N -0.960 107.868 108.800 0.046 0.000 2.159 148 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 148 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 148 G C 0.122 174.999 174.900 -0.039 0.000 0.986 148 G CA -0.636 44.450 45.100 -0.023 0.000 0.651 148 G HN 0.122 nan 8.290 nan 0.000 0.523 149 F N 1.177 121.146 119.950 0.031 0.000 2.529 149 F HA 0.380 4.907 4.527 0.000 0.000 0.365 149 F C 1.731 177.606 175.800 0.125 0.000 1.102 149 F CA 0.385 58.434 58.000 0.082 0.000 1.271 149 F CB 0.826 39.852 39.000 0.042 0.000 1.120 149 F HN -0.071 nan 8.300 nan 0.000 0.579 150 K N 2.247 122.864 120.400 0.363 0.000 2.387 150 K HA 0.537 4.857 4.320 0.000 0.000 0.198 150 K C -0.150 176.526 176.600 0.126 0.000 1.022 150 K CA 0.090 56.567 56.287 0.316 0.000 1.128 150 K CB 0.266 33.079 32.500 0.522 0.000 0.853 150 K HN 0.644 nan 8.250 nan 0.000 0.523 151 A N 0.737 123.551 122.820 -0.010 0.000 2.583 151 A HA 0.480 4.800 4.320 0.000 0.000 0.292 151 A C -2.237 175.204 177.584 -0.237 0.000 1.045 151 A CA -0.819 50.990 52.037 -0.379 0.000 0.672 151 A CB 0.987 19.203 19.000 -1.306 0.000 1.283 151 A HN 0.067 nan 8.150 nan 0.000 0.419 152 L N 1.352 122.420 121.223 -0.258 0.000 2.305 152 L HA 0.639 4.979 4.340 0.000 0.000 0.284 152 L C -0.668 176.041 176.870 -0.269 0.000 1.013 152 L CA -0.363 54.362 54.840 -0.191 0.000 0.819 152 L CB 1.700 43.684 42.059 -0.126 0.000 1.227 152 L HN 0.533 nan 8.230 nan 0.000 0.417 153 V N 5.795 125.538 119.914 -0.286 0.000 2.394 153 V HA 0.440 4.560 4.120 0.000 0.000 0.282 153 V C -0.080 175.796 176.094 -0.364 0.000 1.031 153 V CA -0.548 61.580 62.300 -0.287 0.000 0.881 153 V CB 1.559 33.244 31.823 -0.230 0.000 0.982 153 V HN 0.400 nan 8.190 nan 0.000 0.451 154 I N 4.021 124.410 120.570 -0.303 0.000 2.354 154 I HA 0.281 4.451 4.170 0.000 0.000 0.286 154 I C 0.493 176.425 176.117 -0.307 0.000 1.007 154 I CA -0.077 61.011 61.300 -0.353 0.000 1.167 154 I CB 1.396 39.233 38.000 -0.272 0.000 1.320 154 I HN 0.495 nan 8.210 nan 0.000 0.458 155 T N 7.301 121.620 114.554 -0.392 0.000 2.749 155 T HA 0.323 4.673 4.350 0.000 0.000 0.295 155 T C 1.609 176.225 174.700 -0.140 0.000 0.936 155 T CA -0.186 61.763 62.100 -0.251 0.000 1.060 155 T CB 0.775 69.457 68.868 -0.311 0.000 0.904 155 T HN 0.597 nan 8.240 nan 0.000 0.500 156 I N 0.554 121.075 120.570 -0.081 0.000 3.968 156 I HA 0.228 4.398 4.170 0.000 0.000 0.328 156 I C 0.904 177.012 176.117 -0.015 0.000 1.290 156 I CA -0.147 61.112 61.300 -0.068 0.000 1.163 156 I CB 0.055 37.971 38.000 -0.139 0.000 1.024 156 I HN 0.367 nan 8.210 nan 0.000 0.413 157 D N 0.477 120.896 120.400 0.032 0.000 2.370 157 D HA 0.040 4.680 4.640 0.000 0.000 0.230 157 D C 0.304 176.601 176.300 -0.004 0.000 1.143 157 D CA 0.041 54.059 54.000 0.030 0.000 0.834 157 D CB -0.080 40.759 40.800 0.065 0.000 0.944 157 D HN 0.175 nan 8.370 nan 0.000 0.504 158 T N 1.442 116.012 114.554 0.026 0.000 3.624 158 T HA 0.196 4.546 4.350 0.000 0.000 0.244 158 T C -1.757 172.934 174.700 -0.015 0.000 1.063 158 T CA -0.786 61.305 62.100 -0.015 0.000 1.252 158 T CB 1.394 70.293 68.868 0.052 0.000 1.021 158 T HN 0.084 nan 8.240 nan 0.000 0.590 159 P HA 0.101 nan 4.420 nan 0.000 0.223 159 P C 0.476 177.747 177.300 -0.047 0.000 1.151 159 P CA 0.607 63.696 63.100 -0.018 0.000 0.787 159 P CB 0.733 32.428 31.700 -0.008 0.000 0.788 160 V N -0.684 119.194 119.914 -0.060 0.000 3.147 160 V HA 0.306 4.426 4.120 0.000 0.000 0.306 160 V C -0.889 175.152 176.094 -0.088 0.000 1.209 160 V CA -1.395 60.862 62.300 -0.071 0.000 1.023 160 V CB 2.362 34.155 31.823 -0.050 0.000 1.059 160 V HN -0.214 nan 8.190 nan 0.000 0.435 161 L N 3.779 124.948 121.223 -0.090 0.000 2.439 161 L HA 0.471 4.811 4.340 0.000 0.000 0.269 161 L C 1.221 178.047 176.870 -0.074 0.000 1.179 161 L CA 0.516 55.302 54.840 -0.091 0.000 0.828 161 L CB 0.831 42.849 42.059 -0.070 0.000 1.106 161 L HN 0.861 nan 8.230 nan 0.000 0.467 162 G N 1.196 109.945 108.800 -0.086 0.000 2.594 162 G HA2 -0.064 3.896 3.960 0.000 0.000 0.243 162 G HA3 -0.064 3.896 3.960 0.000 0.000 0.243 162 G C -0.048 174.830 174.900 -0.036 0.000 1.229 162 G CA -0.432 44.630 45.100 -0.063 0.000 0.843 162 G HN 0.807 nan 8.290 nan 0.000 0.578 163 N N 0.713 119.397 118.700 -0.026 0.000 2.555 163 N HA 0.090 4.830 4.740 0.000 0.000 0.244 163 N C -0.256 175.246 175.510 -0.013 0.000 1.114 163 N CA -0.287 52.753 53.050 -0.016 0.000 0.963 163 N CB 0.121 38.601 38.487 -0.013 0.000 1.276 163 N HN 0.309 nan 8.380 nan 0.000 0.510 164 R N 2.926 123.420 120.500 -0.009 0.000 2.296 164 R HA 0.182 4.522 4.340 0.000 0.000 0.327 164 R C 1.275 177.573 176.300 -0.003 0.000 1.137 164 R CA -0.358 55.736 56.100 -0.011 0.000 1.020 164 R CB 0.781 31.079 30.300 -0.003 0.000 1.110 164 R HN 0.458 nan 8.270 nan 0.000 0.499 165 R N 1.475 121.970 120.500 -0.008 0.000 2.113 165 R HA -0.242 4.098 4.340 0.000 0.000 0.244 165 R C 1.687 177.989 176.300 0.005 0.000 1.142 165 R CA 1.758 57.857 56.100 -0.002 0.000 0.953 165 R CB -0.138 30.160 30.300 -0.003 0.000 0.860 165 R HN 0.461 nan 8.270 nan 0.000 0.438 166 R N 0.521 121.022 120.500 0.002 0.000 2.080 166 R HA -0.151 4.189 4.340 0.000 0.000 0.236 166 R C 1.913 178.232 176.300 0.032 0.000 1.137 166 R CA 1.822 57.931 56.100 0.016 0.000 0.943 166 R CB -0.399 29.907 30.300 0.009 0.000 0.846 166 R HN 0.263 nan 8.270 nan 0.000 0.431 167 D N 0.510 120.936 120.400 0.044 0.000 2.104 167 D HA -0.156 4.484 4.640 0.000 0.000 0.194 167 D C 1.770 178.088 176.300 0.030 0.000 0.994 167 D CA 1.336 55.373 54.000 0.061 0.000 0.830 167 D CB -0.125 40.734 40.800 0.099 0.000 0.959 167 D HN 0.215 nan 8.370 nan 0.000 0.452 168 K N 0.319 120.730 120.400 0.019 0.000 2.026 168 K HA -0.062 4.258 4.320 0.000 0.000 0.208 168 K C 2.260 178.863 176.600 0.006 0.000 1.048 168 K CA 0.805 57.096 56.287 0.007 0.000 0.929 168 K CB -0.067 32.434 32.500 0.002 0.000 0.713 168 K HN 0.050 nan 8.250 nan 0.000 0.439 169 R N 0.698 121.204 120.500 0.010 0.000 2.152 169 R HA -0.050 4.290 4.340 0.000 0.000 0.232 169 R C 1.217 177.524 176.300 0.012 0.000 1.117 169 R CA 1.004 57.110 56.100 0.010 0.000 0.981 169 R CB -0.106 30.202 30.300 0.014 0.000 0.870 169 R HN 0.223 nan 8.270 nan 0.000 0.451 170 N N 1.047 119.757 118.700 0.017 0.000 2.322 170 N HA -0.034 4.706 4.740 0.000 0.000 0.194 170 N C -0.257 175.255 175.510 0.002 0.000 1.126 170 N CA 0.221 53.281 53.050 0.016 0.000 0.845 170 N CB 0.470 38.976 38.487 0.032 0.000 0.976 170 N HN 0.192 nan 8.380 nan 0.000 0.475 171 Q N 0.428 120.227 119.800 -0.002 0.000 2.436 171 Q HA -0.237 4.103 4.340 0.000 0.000 0.264 171 Q C -0.048 175.935 176.000 -0.027 0.000 1.093 171 Q CA 0.432 56.227 55.803 -0.014 0.000 0.994 171 Q CB -2.024 26.704 28.738 -0.016 0.000 1.434 171 Q HN 0.403 nan 8.270 nan 0.000 0.520 172 L N -2.124 119.084 121.223 -0.024 0.000 7.540 172 L HA -0.439 3.901 4.340 0.000 0.000 0.063 172 L C 0.931 177.757 176.870 -0.073 0.000 1.331 172 L CA 1.494 56.302 54.840 -0.054 0.000 1.527 172 L CB -1.166 40.850 42.059 -0.071 0.000 2.835 172 L HN 0.750 nan 8.230 nan 0.000 1.154 173 N N -2.016 116.617 118.700 -0.112 0.000 3.128 173 N HA -0.138 4.603 4.740 0.000 0.000 0.215 173 N C -0.536 174.878 175.510 -0.161 0.000 0.984 173 N CA 0.677 53.657 53.050 -0.117 0.000 1.017 173 N CB -1.494 36.946 38.487 -0.077 0.000 1.054 173 N HN 0.550 nan 8.380 nan 0.000 0.528 174 L N 1.994 123.075 121.223 -0.238 0.000 3.082 174 L HA -0.069 4.271 4.340 0.000 0.000 0.303 174 L C -0.173 176.528 176.870 -0.281 0.000 0.960 174 L CA 1.445 56.083 54.840 -0.336 0.000 1.094 174 L CB -0.198 41.523 42.059 -0.563 0.000 1.608 174 L HN 0.111 nan 8.230 nan 0.000 0.414 175 E N 4.545 124.634 120.200 -0.185 0.000 2.121 175 E HA 0.482 4.832 4.350 0.000 0.000 0.255 175 E C 0.250 176.791 176.600 -0.098 0.000 0.906 175 E CA -0.151 56.168 56.400 -0.136 0.000 0.745 175 E CB 1.139 30.785 29.700 -0.091 0.000 1.155 175 E HN 0.621 nan 8.360 nan 0.000 0.424 182 D N -0.633 119.559 120.400 -0.346 0.000 2.756 182 D HA 0.185 4.825 4.640 0.000 0.000 0.148 182 D C 0.262 176.513 176.300 -0.081 0.000 1.444 182 D CA 0.174 54.066 54.000 -0.181 0.000 1.556 182 D CB -0.085 40.610 40.800 -0.175 0.000 1.646 182 D HN 0.507 nan 8.370 nan 0.000 0.205 183 L N 2.772 123.970 121.223 -0.041 0.000 2.894 183 L HA 0.048 4.388 4.340 0.000 0.000 0.286 183 L C 1.155 178.074 176.870 0.083 0.000 1.077 183 L CA 0.009 54.878 54.840 0.049 0.000 1.070 183 L CB -1.408 40.711 42.059 0.100 0.000 1.470 183 L HN 0.202 nan 8.230 nan 0.000 0.452 184 R N 3.471 123.995 120.500 0.039 0.000 2.740 184 R HA 0.414 4.754 4.340 0.000 0.000 0.263 184 R C 0.606 176.930 176.300 0.040 0.000 0.997 184 R CA 0.351 56.453 56.100 0.003 0.000 1.108 184 R CB -0.218 30.069 30.300 -0.022 0.000 0.969 184 R HN 0.794 nan 8.270 nan 0.000 0.431 185 A N 2.149 124.900 122.820 -0.116 0.000 2.409 185 A HA 0.474 4.794 4.320 0.000 0.000 0.267 185 A C 0.535 178.048 177.584 -0.118 0.000 1.127 185 A CA -0.475 51.421 52.037 -0.236 0.000 0.795 185 A CB 0.241 18.819 19.000 -0.704 0.000 1.061 185 A HN 0.887 nan 8.150 nan 0.000 0.502 186 L N 3.005 124.209 121.223 -0.033 0.000 2.584 186 L HA 0.089 4.429 4.340 0.000 0.000 0.272 186 L C 1.952 178.745 176.870 -0.127 0.000 1.195 186 L CA 0.327 55.117 54.840 -0.083 0.000 0.920 186 L CB 0.496 42.473 42.059 -0.137 0.000 1.173 186 L HN 1.062 nan 8.230 nan 0.000 0.489 187 K N 3.530 123.866 120.400 -0.107 0.000 2.107 187 K HA -0.111 4.209 4.320 0.000 0.000 0.211 187 K C 0.728 177.263 176.600 -0.109 0.000 1.049 187 K CA 2.416 58.639 56.287 -0.107 0.000 0.927 187 K CB -0.825 31.626 32.500 -0.082 0.000 0.714 187 K HN 0.883 nan 8.250 nan 0.000 0.452 203 S N 0.839 116.564 115.700 0.042 0.000 2.847 203 S HA 0.308 4.778 4.470 0.000 0.000 0.254 203 S C -0.086 174.556 174.600 0.071 0.000 1.039 203 S CA -0.179 58.046 58.200 0.042 0.000 1.113 203 S CB -0.403 62.813 63.200 0.027 0.000 1.092 203 S HN 1.034 nan 8.310 nan 0.000 0.620 204 F N 3.778 123.694 119.950 -0.057 0.000 2.612 204 F HA 0.283 4.810 4.527 0.000 0.000 0.389 204 F C 0.523 176.267 175.800 -0.094 0.000 1.055 204 F CA -0.130 57.834 58.000 -0.062 0.000 1.232 204 F CB 0.016 38.961 39.000 -0.091 0.000 1.044 204 F HN 0.425 nan 8.300 nan 0.000 0.560 205 C N 3.698 122.662 119.300 -0.560 0.000 3.161 205 C HA 0.452 4.912 4.460 0.000 0.000 0.330 205 C C 1.159 175.806 174.990 -0.572 0.000 1.396 205 C CA -1.291 57.470 59.018 -0.428 0.000 1.536 205 C CB 0.356 28.004 27.740 -0.154 0.000 1.978 205 C HN 1.018 nan 8.230 nan 0.000 0.454 206 W N 0.810 121.931 121.300 -0.299 0.000 2.305 206 W HA -0.115 4.545 4.660 0.000 0.000 0.308 206 W C 2.249 178.581 176.519 -0.311 0.000 1.226 206 W CA 1.907 59.018 57.345 -0.391 0.000 1.253 206 W CB -0.471 28.780 29.460 -0.348 0.000 1.146 206 W HN 0.690 nan 8.180 nan 0.000 0.507 207 N N 0.200 118.939 118.700 0.065 0.000 2.223 207 N HA -0.153 4.588 4.740 0.000 0.000 0.185 207 N C 0.939 176.431 175.510 -0.030 0.000 1.016 207 N CA 1.645 54.739 53.050 0.072 0.000 0.863 207 N CB -0.712 37.807 38.487 0.053 0.000 0.983 207 N HN 0.190 nan 8.380 nan 0.000 0.429 208 D N 0.817 121.098 120.400 -0.198 0.000 2.263 208 D HA -0.056 4.584 4.640 0.000 0.000 0.208 208 D C 2.075 178.367 176.300 -0.015 0.000 0.971 208 D CA 0.175 54.089 54.000 -0.144 0.000 0.867 208 D CB -0.104 40.400 40.800 -0.493 0.000 0.929 208 D HN 0.273 nan 8.370 nan 0.000 0.492 209 L N 0.474 121.648 121.223 -0.082 0.000 2.005 209 L HA -0.166 4.174 4.340 0.000 0.000 0.207 209 L C 2.387 179.349 176.870 0.153 0.000 1.072 209 L CA 0.954 55.881 54.840 0.144 0.000 0.744 209 L CB -0.304 41.825 42.059 0.118 0.000 0.895 209 L HN -0.026 nan 8.230 nan 0.000 0.433 210 S N 0.136 115.926 115.700 0.150 0.000 2.380 210 S HA -0.247 4.223 4.470 0.000 0.000 0.229 210 S C 1.777 176.384 174.600 0.011 0.000 1.043 210 S CA 1.585 59.850 58.200 0.108 0.000 1.038 210 S CB -0.455 62.806 63.200 0.102 0.000 0.872 210 S HN 0.240 nan 8.310 nan 0.000 0.456 211 L N 1.565 122.753 121.223 -0.058 0.000 2.027 211 L HA 0.076 4.416 4.340 0.000 0.000 0.206 211 L C 2.066 178.809 176.870 -0.212 0.000 1.074 211 L CA 1.480 56.176 54.840 -0.240 0.000 0.745 211 L CB -0.626 41.141 42.059 -0.487 0.000 0.898 211 L HN 0.314 nan 8.230 nan 0.000 0.433 212 L N -1.012 120.223 121.223 0.020 0.000 2.027 212 L HA -0.255 4.085 4.340 0.000 0.000 0.206 212 L C 2.465 179.404 176.870 0.116 0.000 1.074 212 L CA 1.642 56.613 54.840 0.219 0.000 0.745 212 L CB -0.338 41.996 42.059 0.460 0.000 0.898 212 L HN 0.469 nan 8.230 nan 0.000 0.433 213 Q N -0.203 119.657 119.800 0.100 0.000 2.135 213 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 213 Q C 1.875 177.894 176.000 0.032 0.000 0.981 213 Q CA 1.918 57.762 55.803 0.070 0.000 0.856 213 Q CB -0.150 28.636 28.738 0.081 0.000 0.902 213 Q HN 0.641 nan 8.270 nan 0.000 0.425 214 S N 0.080 115.781 115.700 0.002 0.000 2.786 214 S HA 0.058 4.529 4.470 0.000 0.000 0.223 214 S C 1.284 175.867 174.600 -0.028 0.000 0.956 214 S CA 0.140 58.327 58.200 -0.023 0.000 0.961 214 S CB -0.502 62.667 63.200 -0.052 0.000 0.784 214 S HN 0.528 nan 8.310 nan 0.000 0.519 215 I N -3.729 116.839 120.570 -0.003 0.000 4.541 215 I HA 0.449 4.619 4.170 0.000 0.000 0.337 215 I C -0.128 176.010 176.117 0.035 0.000 1.338 215 I CA -0.422 60.885 61.300 0.011 0.000 1.244 215 I CB 1.065 39.076 38.000 0.017 0.000 1.417 215 I HN 0.153 nan 8.210 nan 0.000 0.501 216 T N 0.870 115.445 114.554 0.035 0.000 2.923 216 T HA 0.482 4.832 4.350 0.000 0.000 0.311 216 T C 0.234 174.949 174.700 0.026 0.000 1.183 216 T CA -0.442 61.678 62.100 0.034 0.000 1.020 216 T CB 1.799 70.692 68.868 0.041 0.000 1.165 216 T HN 0.470 nan 8.240 nan 0.000 0.482 217 R N 2.949 123.462 120.500 0.022 0.000 2.237 217 R HA 0.440 4.780 4.340 0.000 0.000 0.195 217 R C 0.777 177.087 176.300 0.016 0.000 0.956 217 R CA -0.012 56.100 56.100 0.019 0.000 1.029 217 R CB -0.676 29.636 30.300 0.020 0.000 0.972 217 R HN 0.445 nan 8.270 nan 0.000 0.493 218 L N 3.984 125.216 121.223 0.015 0.000 2.559 218 L HA 0.099 4.439 4.340 0.000 0.000 0.282 218 L C -1.690 175.162 176.870 -0.029 0.000 1.232 218 L CA -1.526 53.314 54.840 0.001 0.000 0.885 218 L CB 0.035 42.095 42.059 0.003 0.000 1.131 218 L HN 0.108 nan 8.230 nan 0.000 0.498 219 P HA 0.115 nan 4.420 nan 0.000 0.268 219 P C -0.716 176.497 177.300 -0.146 0.000 1.205 219 P CA 0.143 63.194 63.100 -0.082 0.000 0.771 219 P CB 0.817 32.465 31.700 -0.087 0.000 0.858 220 I N 3.310 123.819 120.570 -0.101 0.000 2.378 220 I HA 0.299 4.469 4.170 0.000 0.000 0.291 220 I C 0.096 176.143 176.117 -0.117 0.000 0.992 220 I CA -0.901 60.332 61.300 -0.113 0.000 1.154 220 I CB 1.224 39.206 38.000 -0.031 0.000 1.315 220 I HN 0.130 nan 8.210 nan 0.000 0.448 221 I N 7.271 127.732 120.570 -0.182 0.000 2.362 221 I HA 0.271 4.441 4.170 0.000 0.000 0.289 221 I C -0.531 175.537 176.117 -0.082 0.000 0.994 221 I CA -0.414 60.818 61.300 -0.114 0.000 1.158 221 I CB 1.344 39.238 38.000 -0.177 0.000 1.315 221 I HN 0.259 nan 8.210 nan 0.000 0.451 222 L N 6.795 128.006 121.223 -0.020 0.000 2.290 222 L HA 0.402 4.742 4.340 0.000 0.000 0.284 222 L C 0.179 177.034 176.870 -0.024 0.000 1.078 222 L CA -0.175 54.647 54.840 -0.030 0.000 0.815 222 L CB 0.538 42.612 42.059 0.025 0.000 1.162 222 L HN 0.504 nan 8.230 nan 0.000 0.435 223 K N 2.089 122.446 120.400 -0.072 0.000 2.274 223 K HA 0.620 4.940 4.320 0.000 0.000 0.262 223 K C 0.526 177.107 176.600 -0.031 0.000 0.961 223 K CA 0.221 56.469 56.287 -0.066 0.000 0.833 223 K CB 0.953 33.368 32.500 -0.140 0.000 1.102 223 K HN 0.685 nan 8.250 nan 0.000 0.436 224 G N 3.879 112.683 108.800 0.007 0.000 2.205 224 G HA2 -0.153 3.807 3.960 0.000 0.000 0.180 224 G HA3 -0.153 3.807 3.960 0.000 0.000 0.180 224 G C 0.034 174.963 174.900 0.049 0.000 1.004 224 G CA -0.490 44.633 45.100 0.038 0.000 0.670 224 G HN 0.577 nan 8.290 nan 0.000 0.496 225 I N 1.418 122.021 120.570 0.054 0.000 2.598 225 I HA 0.222 4.392 4.170 0.000 0.000 0.284 225 I C 1.486 177.643 176.117 0.066 0.000 1.140 225 I CA 0.470 61.817 61.300 0.078 0.000 1.420 225 I CB 0.875 38.934 38.000 0.099 0.000 1.387 225 I HN 0.078 nan 8.210 nan 0.000 0.553 226 L N 5.081 126.344 121.223 0.067 0.000 2.878 226 L HA 0.147 4.487 4.340 0.000 0.000 0.253 226 L C 0.604 177.503 176.870 0.048 0.000 1.135 226 L CA 0.104 54.975 54.840 0.052 0.000 0.943 226 L CB 0.489 42.577 42.059 0.047 0.000 1.307 226 L HN 0.693 nan 8.230 nan 0.000 0.545 227 T N -3.739 110.851 114.554 0.061 0.000 2.924 227 T HA 0.267 4.617 4.350 0.000 0.000 0.291 227 T C 0.772 175.501 174.700 0.049 0.000 1.045 227 T CA -0.785 61.346 62.100 0.051 0.000 1.015 227 T CB 2.190 71.091 68.868 0.056 0.000 1.103 227 T HN 0.156 nan 8.240 nan 0.000 0.496 228 K N 0.684 121.103 120.400 0.032 0.000 2.148 228 K HA -0.082 4.238 4.320 0.000 0.000 0.204 228 K C 1.370 177.980 176.600 0.016 0.000 1.050 228 K CA 1.228 57.528 56.287 0.022 0.000 0.942 228 K CB -0.205 32.301 32.500 0.011 0.000 0.724 228 K HN 0.565 nan 8.250 nan 0.000 0.446 229 E N 1.734 121.945 120.200 0.019 0.000 2.051 229 E HA -0.171 4.179 4.350 0.000 0.000 0.192 229 E C 1.645 178.246 176.600 0.001 0.000 0.991 229 E CA 1.741 58.142 56.400 0.002 0.000 0.799 229 E CB -0.233 29.475 29.700 0.014 0.000 0.748 229 E HN 0.356 nan 8.360 nan 0.000 0.449 230 D N -0.402 120.043 120.400 0.076 0.000 2.224 230 D HA -0.022 4.618 4.640 0.000 0.000 0.205 230 D C 1.673 178.056 176.300 0.139 0.000 0.965 230 D CA 1.136 55.241 54.000 0.175 0.000 0.852 230 D CB -0.204 40.777 40.800 0.302 0.000 0.947 230 D HN 0.201 nan 8.370 nan 0.000 0.494 231 A N 0.924 123.794 122.820 0.084 0.000 1.930 231 A HA -0.145 4.175 4.320 0.000 0.000 0.217 231 A C 2.022 179.618 177.584 0.019 0.000 1.175 231 A CA 1.043 53.119 52.037 0.066 0.000 0.627 231 A CB -0.169 18.857 19.000 0.043 0.000 0.815 231 A HN 0.012 nan 8.150 nan 0.000 0.443 232 E N 0.289 120.475 120.200 -0.023 0.000 2.047 232 E HA -0.133 4.217 4.350 0.000 0.000 0.191 232 E C 2.075 178.607 176.600 -0.112 0.000 0.987 232 E CA 0.956 57.321 56.400 -0.058 0.000 0.799 232 E CB -0.508 29.150 29.700 -0.069 0.000 0.752 232 E HN 0.663 nan 8.360 nan 0.000 0.449 233 L N 0.615 121.700 121.223 -0.231 0.000 2.079 233 L HA -0.184 4.156 4.340 0.000 0.000 0.210 233 L C 2.551 179.261 176.870 -0.267 0.000 1.081 233 L CA 1.109 55.659 54.840 -0.483 0.000 0.752 233 L CB -0.566 40.744 42.059 -1.249 0.000 0.896 233 L HN 0.071 nan 8.230 nan 0.000 0.433 234 A N -0.191 122.605 122.820 -0.038 0.000 1.902 234 A HA -0.227 4.094 4.320 0.000 0.000 0.217 234 A C 2.301 179.976 177.584 0.150 0.000 1.181 234 A CA 1.758 53.933 52.037 0.230 0.000 0.623 234 A CB -0.411 18.735 19.000 0.243 0.000 0.818 234 A HN 0.349 nan 8.150 nan 0.000 0.443 235 M N -0.927 118.709 119.600 0.059 0.000 2.156 235 M HA -0.110 4.370 4.480 0.000 0.000 0.264 235 M C 2.051 178.357 176.300 0.009 0.000 1.067 235 M CA 1.438 56.757 55.300 0.033 0.000 1.131 235 M CB -0.330 32.271 32.600 0.003 0.000 1.368 235 M HN 0.301 nan 8.290 nan 0.000 0.416 236 K N -0.521 119.858 120.400 -0.034 0.000 2.211 236 K HA -0.140 4.181 4.320 0.000 0.000 0.204 236 K C 1.378 177.879 176.600 -0.165 0.000 1.047 236 K CA 0.876 57.093 56.287 -0.116 0.000 0.935 236 K CB -0.178 32.209 32.500 -0.189 0.000 0.728 236 K HN 0.503 nan 8.250 nan 0.000 0.452 237 H N 0.682 119.742 119.070 -0.016 0.000 2.526 237 H HA 0.110 4.666 4.556 0.000 0.000 0.274 237 H C -0.173 175.189 175.328 0.057 0.000 0.999 237 H CA 0.024 56.101 56.048 0.049 0.000 1.157 237 H CB 0.166 30.023 29.762 0.158 0.000 1.407 237 H HN 0.223 nan 8.280 nan 0.000 0.568 238 N N 1.074 119.835 118.700 0.102 0.000 2.725 238 N HA -0.154 4.586 4.740 0.000 0.000 0.251 238 N C 0.345 175.907 175.510 0.086 0.000 1.031 238 N CA 0.772 53.864 53.050 0.070 0.000 0.720 238 N CB -1.757 36.752 38.487 0.037 0.000 0.930 238 N HN 0.223 nan 8.380 nan 0.000 0.543 239 V N -2.412 117.567 119.914 0.108 0.000 3.083 239 V HA 0.275 4.395 4.120 0.000 0.000 0.306 239 V C 1.385 177.508 176.094 0.049 0.000 1.077 239 V CA -0.234 62.117 62.300 0.085 0.000 1.073 239 V CB 1.435 33.322 31.823 0.106 0.000 1.081 239 V HN 0.030 nan 8.190 nan 0.000 0.474 240 Q N 1.338 121.153 119.800 0.024 0.000 2.392 240 Q HA 0.499 4.839 4.340 0.000 0.000 0.203 240 Q C 0.627 176.648 176.000 0.035 0.000 0.917 240 Q CA 0.923 56.739 55.803 0.022 0.000 0.939 240 Q CB 0.575 29.314 28.738 0.002 0.000 1.063 240 Q HN 1.225 nan 8.270 nan 0.000 0.516 241 G N -0.801 108.019 108.800 0.033 0.000 2.489 241 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 241 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 241 G C -1.736 173.193 174.900 0.048 0.000 1.487 241 G CA -0.792 44.333 45.100 0.041 0.000 0.795 241 G HN 0.016 nan 8.290 nan 0.000 0.513 242 I N 0.265 120.836 120.570 0.002 0.000 2.533 242 I HA 0.426 4.597 4.170 0.000 0.000 0.290 242 I C -0.602 175.582 176.117 0.111 0.000 1.056 242 I CA -1.154 60.175 61.300 0.048 0.000 1.057 242 I CB 2.556 40.570 38.000 0.023 0.000 1.240 242 I HN 0.218 nan 8.210 nan 0.000 0.423 243 V N 6.759 126.758 119.914 0.141 0.000 2.311 243 V HA 0.232 4.352 4.120 0.000 0.000 0.275 243 V C 0.173 176.319 176.094 0.085 0.000 1.022 243 V CA -0.696 61.700 62.300 0.160 0.000 0.830 243 V CB 1.522 33.350 31.823 0.009 0.000 1.012 243 V HN 0.402 nan 8.190 nan 0.000 0.452 244 V N 5.015 124.989 119.914 0.100 0.000 2.479 244 V HA 0.455 4.575 4.120 0.000 0.000 0.281 244 V C 0.486 176.620 176.094 0.067 0.000 1.031 244 V CA 0.758 63.101 62.300 0.072 0.000 1.038 244 V CB 1.082 32.945 31.823 0.067 0.000 0.981 244 V HN 0.968 nan 8.190 nan 0.000 0.478 245 S N 3.571 119.302 115.700 0.050 0.000 2.565 245 S HA 0.439 4.909 4.470 0.000 0.000 0.274 245 S C -0.415 174.221 174.600 0.059 0.000 1.144 245 S CA -0.505 57.722 58.200 0.045 0.000 0.849 245 S CB 1.569 64.777 63.200 0.014 0.000 1.103 245 S HN 0.870 nan 8.310 nan 0.000 0.455 246 N N 1.313 120.055 118.700 0.070 0.000 2.338 246 N HA 0.231 4.971 4.740 0.000 0.000 0.251 246 N C -0.086 175.524 175.510 0.166 0.000 1.199 246 N CA -0.063 53.045 53.050 0.095 0.000 0.879 246 N CB -0.484 38.045 38.487 0.072 0.000 1.159 246 N HN 0.866 nan 8.380 nan 0.000 0.514 247 H N 0.432 119.517 119.070 0.024 0.000 2.791 247 H HA -0.139 4.417 4.556 0.000 0.000 0.302 247 H C 1.200 176.548 175.328 0.033 0.000 1.198 247 H CA 0.774 56.836 56.048 0.023 0.000 1.145 247 H CB -1.344 28.434 29.762 0.028 0.000 1.385 247 H HN 0.664 nan 8.280 nan 0.000 0.409 248 G N -0.705 108.158 108.800 0.104 0.000 2.258 248 G HA2 -0.092 3.868 3.960 0.000 0.000 0.274 248 G HA3 -0.092 3.868 3.960 0.000 0.000 0.274 248 G C 1.461 176.477 174.900 0.194 0.000 1.021 248 G CA 1.226 46.397 45.100 0.117 0.000 0.798 248 G HN 1.835 nan 8.290 nan 0.000 0.507 249 G N -1.359 107.540 108.800 0.165 0.000 2.153 249 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 249 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 249 G C 0.900 175.874 174.900 0.123 0.000 0.994 249 G CA 1.209 46.403 45.100 0.157 0.000 0.698 249 G HN 1.023 nan 8.290 nan 0.000 0.521 250 R N -1.009 119.566 120.500 0.125 0.000 2.334 250 R HA 0.229 4.569 4.340 0.000 0.000 0.216 250 R C 1.952 178.242 176.300 -0.017 0.000 0.905 250 R CA 0.570 56.705 56.100 0.059 0.000 1.064 250 R CB 0.102 30.470 30.300 0.114 0.000 1.046 250 R HN 0.403 nan 8.270 nan 0.000 0.508 251 Q N 0.133 119.921 119.800 -0.021 0.000 2.965 251 Q HA 0.223 4.563 4.340 0.000 0.000 0.217 251 Q C 0.132 176.116 176.000 -0.027 0.000 1.113 251 Q CA -0.370 55.385 55.803 -0.081 0.000 0.373 251 Q CB -0.213 28.434 28.738 -0.151 0.000 5.238 251 Q HN 0.122 nan 8.270 nan 0.000 0.337 252 L N 3.300 124.517 121.223 -0.010 0.000 2.369 252 L HA 0.117 4.458 4.340 0.000 0.000 0.279 252 L C -0.412 176.472 176.870 0.023 0.000 1.108 252 L CA -0.007 54.837 54.840 0.005 0.000 0.852 252 L CB 0.383 42.449 42.059 0.011 0.000 1.169 252 L HN 0.385 nan 8.230 nan 0.000 0.452 253 D N 3.449 123.863 120.400 0.023 0.000 2.348 253 D HA 0.125 4.766 4.640 0.000 0.000 0.249 253 D C 0.171 176.491 176.300 0.033 0.000 1.110 253 D CA 0.288 54.309 54.000 0.035 0.000 0.967 253 D CB 0.758 41.578 40.800 0.034 0.000 1.139 253 D HN 0.616 nan 8.370 nan 0.000 0.466 254 E N -1.303 118.921 120.200 0.039 0.000 2.694 254 E HA -0.165 4.185 4.350 0.000 0.000 0.272 254 E C -0.013 176.604 176.600 0.029 0.000 1.040 254 E CA 0.310 56.730 56.400 0.033 0.000 0.809 254 E CB -2.181 27.536 29.700 0.028 0.000 1.389 254 E HN 0.312 nan 8.360 nan 0.000 0.413 255 V N -3.313 116.620 119.914 0.032 0.000 3.302 255 V HA 0.626 4.746 4.120 0.000 0.000 0.316 255 V C 0.912 177.020 176.094 0.023 0.000 1.111 255 V CA -0.736 61.581 62.300 0.028 0.000 1.029 255 V CB 1.894 33.737 31.823 0.033 0.000 1.170 255 V HN 0.077 nan 8.190 nan 0.000 0.452 256 S N 0.804 116.514 115.700 0.017 0.000 2.584 256 S HA 0.558 5.028 4.470 0.000 0.000 0.270 256 S C 0.438 175.036 174.600 -0.003 0.000 1.346 256 S CA 0.105 58.308 58.200 0.005 0.000 1.018 256 S CB 0.799 63.999 63.200 0.001 0.000 0.899 256 S HN 1.440 nan 8.310 nan 0.000 0.542 257 A N 1.790 124.595 122.820 -0.025 0.000 2.462 257 A HA 0.303 4.623 4.320 0.000 0.000 0.243 257 A C 1.492 179.038 177.584 -0.064 0.000 1.076 257 A CA 0.009 52.017 52.037 -0.049 0.000 0.773 257 A CB -0.034 18.912 19.000 -0.090 0.000 1.010 257 A HN 0.965 nan 8.150 nan 0.000 0.493 258 S N 2.169 117.837 115.700 -0.054 0.000 2.383 258 S HA -0.212 4.258 4.470 0.000 0.000 0.229 258 S C 1.667 176.206 174.600 -0.102 0.000 1.030 258 S CA 1.524 59.700 58.200 -0.039 0.000 1.002 258 S CB -0.568 62.639 63.200 0.012 0.000 0.829 258 S HN 0.834 nan 8.310 nan 0.000 0.467 259 I N 2.727 123.140 120.570 -0.261 0.000 2.493 259 I HA -0.105 4.066 4.170 0.000 0.000 0.254 259 I C 1.330 177.310 176.117 -0.228 0.000 1.160 259 I CA 1.257 62.325 61.300 -0.388 0.000 1.445 259 I CB -0.472 36.887 38.000 -1.068 0.000 1.086 259 I HN 0.103 nan 8.210 nan 0.000 0.433 260 D N 0.564 120.860 120.400 -0.174 0.000 2.137 260 D HA 0.025 4.665 4.640 0.000 0.000 0.202 260 D C 2.251 178.524 176.300 -0.044 0.000 0.970 260 D CA 1.368 55.311 54.000 -0.095 0.000 0.837 260 D CB -0.268 40.487 40.800 -0.074 0.000 0.981 260 D HN 0.409 nan 8.370 nan 0.000 0.475 261 A N 1.333 124.132 122.820 -0.035 0.000 2.019 261 A HA -0.105 4.215 4.320 0.000 0.000 0.219 261 A C 2.207 179.794 177.584 0.004 0.000 1.164 261 A CA 0.580 52.614 52.037 -0.005 0.000 0.644 261 A CB -0.740 18.263 19.000 0.005 0.000 0.805 261 A HN 0.245 nan 8.150 nan 0.000 0.449 262 L N -0.488 120.733 121.223 -0.004 0.000 2.043 262 L HA -0.271 4.070 4.340 0.000 0.000 0.212 262 L C 2.771 179.654 176.870 0.021 0.000 1.075 262 L CA 1.904 56.752 54.840 0.014 0.000 0.752 262 L CB -0.418 41.647 42.059 0.010 0.000 0.891 262 L HN 0.480 nan 8.230 nan 0.000 0.432 263 R N 0.004 120.515 120.500 0.019 0.000 2.080 263 R HA -0.244 4.096 4.340 0.000 0.000 0.236 263 R C 2.074 178.391 176.300 0.028 0.000 1.137 263 R CA 2.017 58.138 56.100 0.035 0.000 0.943 263 R CB -0.555 29.775 30.300 0.049 0.000 0.846 263 R HN 0.628 nan 8.270 nan 0.000 0.431 264 E N 0.812 121.025 120.200 0.022 0.000 2.204 264 E HA -0.105 4.245 4.350 0.000 0.000 0.194 264 E C 1.849 178.459 176.600 0.017 0.000 0.989 264 E CA 1.137 57.548 56.400 0.018 0.000 0.824 264 E CB -0.118 29.592 29.700 0.017 0.000 0.756 264 E HN 0.082 nan 8.360 nan 0.000 0.477 265 V N 1.158 121.085 119.914 0.021 0.000 2.323 265 V HA -0.201 3.919 4.120 0.000 0.000 0.244 265 V C 2.440 178.542 176.094 0.014 0.000 1.041 265 V CA 1.306 63.619 62.300 0.022 0.000 1.025 265 V CB -0.048 31.791 31.823 0.028 0.000 0.656 265 V HN 0.214 nan 8.190 nan 0.000 0.451 266 V N 0.358 120.281 119.914 0.015 0.000 2.343 266 V HA -0.251 3.869 4.120 0.000 0.000 0.247 266 V C 2.696 178.795 176.094 0.008 0.000 1.051 266 V CA 2.035 64.342 62.300 0.011 0.000 1.036 266 V CB -0.978 30.858 31.823 0.022 0.000 0.654 266 V HN 0.560 nan 8.190 nan 0.000 0.451 267 A N -0.288 122.537 122.820 0.009 0.000 1.933 267 A HA -0.078 4.242 4.320 0.000 0.000 0.218 267 A C 2.368 179.951 177.584 -0.003 0.000 1.175 267 A CA 1.993 54.030 52.037 0.001 0.000 0.628 267 A CB -0.598 18.401 19.000 -0.000 0.000 0.814 267 A HN 0.566 nan 8.150 nan 0.000 0.444 268 A N -0.765 122.055 122.820 0.000 0.000 1.897 268 A HA 0.096 4.416 4.320 0.000 0.000 0.215 268 A C 2.130 179.711 177.584 -0.005 0.000 1.181 268 A CA 1.503 53.538 52.037 -0.003 0.000 0.620 268 A CB -0.707 18.294 19.000 0.001 0.000 0.821 268 A HN 0.355 nan 8.150 nan 0.000 0.443 269 V N -0.217 119.696 119.914 -0.002 0.000 2.626 269 V HA -0.167 3.953 4.120 0.000 0.000 0.252 269 V C 0.913 177.002 176.094 -0.007 0.000 1.067 269 V CA 1.534 63.831 62.300 -0.005 0.000 1.081 269 V CB -0.973 30.846 31.823 -0.008 0.000 0.686 269 V HN 0.693 nan 8.190 nan 0.000 0.468 270 K N -0.149 120.248 120.400 -0.006 0.000 3.012 270 K HA -0.281 4.040 4.320 0.000 0.000 0.259 270 K C 1.064 177.661 176.600 -0.005 0.000 0.989 270 K CA 0.376 56.659 56.287 -0.006 0.000 0.728 270 K CB -1.899 30.596 32.500 -0.009 0.000 1.260 270 K HN 0.817 nan 8.250 nan 0.000 0.480 271 G N 0.166 108.963 108.800 -0.005 0.000 2.189 271 G HA2 -0.420 3.540 3.960 0.000 0.000 0.267 271 G HA3 -0.420 3.540 3.960 0.000 0.000 0.267 271 G C 0.764 175.662 174.900 -0.002 0.000 0.975 271 G CA 0.966 46.064 45.100 -0.003 0.000 0.644 271 G HN 0.470 nan 8.290 nan 0.000 0.537 272 K N 0.311 120.709 120.400 -0.004 0.000 2.057 272 K HA 0.063 4.383 4.320 0.000 0.000 0.207 272 K C 1.407 178.008 176.600 0.002 0.000 1.049 272 K CA 1.600 57.886 56.287 -0.001 0.000 0.931 272 K CB -0.189 32.310 32.500 -0.002 0.000 0.714 272 K HN 0.891 nan 8.250 nan 0.000 0.440 273 I N -1.982 118.583 120.570 -0.007 0.000 2.969 273 I HA 0.336 4.506 4.170 0.000 0.000 0.307 273 I C -1.235 174.850 176.117 -0.054 0.000 1.149 273 I CA -1.210 60.083 61.300 -0.013 0.000 1.008 273 I CB 2.110 40.106 38.000 -0.006 0.000 1.232 273 I HN -0.130 nan 8.210 nan 0.000 0.435 274 E N 2.413 122.566 120.200 -0.079 0.000 2.384 274 E HA 0.346 4.696 4.350 0.000 0.000 0.266 274 E C -1.044 175.274 176.600 -0.470 0.000 1.012 274 E CA -0.380 55.890 56.400 -0.216 0.000 0.901 274 E CB 1.790 31.401 29.700 -0.148 0.000 0.967 274 E HN 0.363 nan 8.360 nan 0.000 0.435 275 V N 4.320 123.967 119.914 -0.446 0.000 2.448 275 V HA 0.328 4.448 4.120 0.000 0.000 0.295 275 V C -0.885 174.999 176.094 -0.350 0.000 1.025 275 V CA -0.667 61.411 62.300 -0.370 0.000 0.859 275 V CB 0.351 32.104 31.823 -0.117 0.000 0.988 275 V HN 0.553 nan 8.190 nan 0.000 0.431 276 Y N 4.350 124.760 120.300 0.183 0.000 2.675 276 Y HA 0.924 5.474 4.550 0.000 0.000 0.328 276 Y C 0.113 176.127 175.900 0.192 0.000 1.092 276 Y CA -1.367 56.879 58.100 0.243 0.000 1.190 276 Y CB 1.761 40.489 38.460 0.446 0.000 1.350 276 Y HN 0.684 nan 8.280 nan 0.000 0.525 277 M N 0.227 120.078 119.600 0.419 0.000 2.603 277 M HA 0.632 5.112 4.480 0.000 0.000 0.275 277 M C -2.370 174.098 176.300 0.280 0.000 1.226 277 M CA -0.571 54.889 55.300 0.267 0.000 0.870 277 M CB 2.432 35.146 32.600 0.191 0.000 1.716 277 M HN 0.577 nan 8.290 nan 0.000 0.482 278 D N -0.378 120.134 120.400 0.186 0.000 2.596 278 D HA 0.801 5.441 4.640 0.000 0.000 0.262 278 D C -0.460 175.912 176.300 0.120 0.000 1.210 278 D CA 0.120 54.214 54.000 0.158 0.000 0.873 278 D CB 1.574 42.444 40.800 0.116 0.000 1.408 278 D HN 1.667 nan 8.370 nan 0.000 0.441 279 G N -1.273 107.587 108.800 0.101 0.000 2.992 279 G HA2 0.483 4.443 3.960 0.000 0.000 0.677 279 G HA3 0.483 4.443 3.960 0.000 0.000 0.677 279 G C 0.739 175.742 174.900 0.172 0.000 1.191 279 G CA 0.415 45.569 45.100 0.090 0.000 1.178 279 G HN 1.822 nan 8.290 nan 0.000 0.506 280 G N -0.946 107.910 108.800 0.093 0.000 2.159 280 G HA2 -0.016 3.945 3.960 0.000 0.000 0.256 280 G HA3 -0.016 3.945 3.960 0.000 0.000 0.256 280 G C 0.656 175.587 174.900 0.053 0.000 0.977 280 G CA 0.559 45.732 45.100 0.122 0.000 0.652 280 G HN 1.896 nan 8.290 nan 0.000 0.531 281 V N 1.363 121.262 119.914 -0.024 0.000 2.479 281 V HA 0.448 4.568 4.120 0.000 0.000 0.281 281 V C 1.321 177.305 176.094 -0.184 0.000 1.031 281 V CA 0.362 62.507 62.300 -0.257 0.000 1.038 281 V CB 1.196 32.930 31.823 -0.148 0.000 0.981 281 V HN 0.390 nan 8.190 nan 0.000 0.478 282 R N 1.944 122.318 120.500 -0.209 0.000 2.635 282 R HA 0.229 4.569 4.340 0.000 0.000 0.241 282 R C 0.539 176.798 176.300 -0.068 0.000 0.941 282 R CA 0.075 56.135 56.100 -0.066 0.000 1.014 282 R CB 0.914 31.232 30.300 0.030 0.000 1.517 282 R HN 0.622 nan 8.270 nan 0.000 0.594 283 T N -1.549 112.920 114.554 -0.143 0.000 2.906 283 T HA 0.467 4.817 4.350 0.000 0.000 0.295 283 T C 1.053 175.678 174.700 -0.126 0.000 1.075 283 T CA 0.059 62.099 62.100 -0.099 0.000 1.005 283 T CB 1.901 70.728 68.868 -0.069 0.000 1.136 283 T HN 0.155 nan 8.240 nan 0.000 0.498 284 G N 1.300 110.055 108.800 -0.075 0.000 2.574 284 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 284 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 284 G C 1.615 176.470 174.900 -0.075 0.000 1.173 284 G CA 2.270 47.332 45.100 -0.063 0.000 0.772 284 G HN 0.982 nan 8.290 nan 0.000 0.585 285 T N -1.085 113.429 114.554 -0.067 0.000 2.849 285 T HA -0.106 4.245 4.350 0.000 0.000 0.270 285 T C 1.757 176.407 174.700 -0.084 0.000 1.066 285 T CA 1.782 63.851 62.100 -0.052 0.000 1.130 285 T CB -0.270 68.583 68.868 -0.026 0.000 0.864 285 T HN 0.247 nan 8.240 nan 0.000 0.481 286 D N 1.335 121.593 120.400 -0.237 0.000 2.097 286 D HA -0.044 4.597 4.640 0.000 0.000 0.195 286 D C 2.375 178.542 176.300 -0.223 0.000 0.989 286 D CA 0.910 54.580 54.000 -0.549 0.000 0.827 286 D CB -0.508 39.581 40.800 -1.186 0.000 0.966 286 D HN 0.354 nan 8.370 nan 0.000 0.456 287 V N 1.672 121.489 119.914 -0.162 0.000 2.295 287 V HA -0.206 3.915 4.120 0.000 0.000 0.246 287 V C 2.668 178.768 176.094 0.010 0.000 1.049 287 V CA 1.061 63.329 62.300 -0.053 0.000 1.024 287 V CB -0.501 31.283 31.823 -0.065 0.000 0.648 287 V HN 0.225 nan 8.190 nan 0.000 0.447 288 L N -0.273 120.947 121.223 -0.005 0.000 2.013 288 L HA -0.269 4.071 4.340 0.000 0.000 0.212 288 L C 2.697 179.597 176.870 0.049 0.000 1.073 288 L CA 2.091 56.939 54.840 0.013 0.000 0.753 288 L CB -0.364 41.693 42.059 -0.003 0.000 0.890 288 L HN 0.362 nan 8.230 nan 0.000 0.432 289 K N -0.653 119.799 120.400 0.086 0.000 2.097 289 K HA -0.131 4.189 4.320 0.000 0.000 0.205 289 K C 2.070 178.762 176.600 0.154 0.000 1.050 289 K CA 1.240 57.604 56.287 0.128 0.000 0.938 289 K CB -0.180 32.449 32.500 0.215 0.000 0.718 289 K HN 0.378 nan 8.250 nan 0.000 0.442 290 A N 1.391 124.341 122.820 0.217 0.000 1.898 290 A HA -0.114 4.207 4.320 0.000 0.000 0.216 290 A C 2.109 179.767 177.584 0.123 0.000 1.181 290 A CA 1.183 53.335 52.037 0.192 0.000 0.620 290 A CB -0.573 18.573 19.000 0.243 0.000 0.819 290 A HN 0.135 nan 8.150 nan 0.000 0.442 291 L N -0.809 120.474 121.223 0.100 0.000 2.027 291 L HA -0.165 4.175 4.340 0.000 0.000 0.206 291 L C 3.069 179.980 176.870 0.068 0.000 1.074 291 L CA 1.067 55.953 54.840 0.077 0.000 0.745 291 L CB -0.567 41.525 42.059 0.055 0.000 0.898 291 L HN 0.418 nan 8.230 nan 0.000 0.433 292 A N -0.476 122.382 122.820 0.063 0.000 2.019 292 A HA -0.150 4.170 4.320 0.000 0.000 0.219 292 A C 1.964 179.597 177.584 0.082 0.000 1.164 292 A CA 1.299 53.372 52.037 0.061 0.000 0.644 292 A CB -0.415 18.611 19.000 0.044 0.000 0.805 292 A HN 0.287 nan 8.150 nan 0.000 0.449 293 L N -1.481 119.791 121.223 0.083 0.000 2.591 293 L HA 0.263 4.603 4.340 0.000 0.000 0.228 293 L C 1.667 178.584 176.870 0.079 0.000 1.133 293 L CA 1.144 56.040 54.840 0.092 0.000 0.880 293 L CB -0.356 41.746 42.059 0.072 0.000 1.033 293 L HN 0.632 nan 8.230 nan 0.000 0.450 294 G N -1.870 106.972 108.800 0.071 0.000 2.211 294 G HA2 -0.146 3.814 3.960 0.000 0.000 0.201 294 G HA3 -0.146 3.814 3.960 0.000 0.000 0.201 294 G C 0.543 175.475 174.900 0.054 0.000 0.997 294 G CA -0.073 45.060 45.100 0.055 0.000 0.652 294 G HN 0.606 nan 8.290 nan 0.000 0.500 295 A N -0.031 122.835 122.820 0.078 0.000 2.371 295 A HA 0.767 5.087 4.320 0.000 0.000 0.257 295 A C 1.243 178.899 177.584 0.120 0.000 1.089 295 A CA 1.000 53.098 52.037 0.102 0.000 0.794 295 A CB 0.669 19.759 19.000 0.150 0.000 1.029 295 A HN 0.488 nan 8.150 nan 0.000 0.488 296 R N 0.271 120.866 120.500 0.159 0.000 2.127 296 R HA 0.068 4.408 4.340 0.000 0.000 0.217 296 R C 0.434 176.883 176.300 0.248 0.000 1.074 296 R CA 1.721 57.947 56.100 0.210 0.000 0.991 296 R CB -0.657 29.807 30.300 0.273 0.000 0.895 296 R HN 1.287 nan 8.270 nan 0.000 0.450 297 C N -1.582 117.911 119.300 0.322 0.000 3.231 297 C HA 0.610 5.071 4.460 0.000 0.000 0.343 297 C C -1.179 173.901 174.990 0.149 0.000 1.349 297 C CA -1.543 57.558 59.018 0.138 0.000 1.209 297 C CB 0.085 27.811 27.740 -0.023 0.000 1.475 297 C HN 0.329 nan 8.230 nan 0.000 0.460 298 I N -0.817 119.738 120.570 -0.026 0.000 2.797 298 I HA 0.966 5.136 4.170 0.000 0.000 0.307 298 I C -1.099 174.908 176.117 -0.184 0.000 1.033 298 I CA -0.876 60.455 61.300 0.051 0.000 1.071 298 I CB 1.196 39.233 38.000 0.061 0.000 1.255 298 I HN 0.621 nan 8.210 nan 0.000 0.445 299 F N 3.263 123.190 119.950 -0.038 0.000 2.546 299 F HA 0.707 5.234 4.527 0.000 0.000 0.320 299 F C -0.513 175.232 175.800 -0.092 0.000 1.076 299 F CA -0.645 57.299 58.000 -0.094 0.000 0.928 299 F CB 1.905 40.845 39.000 -0.100 0.000 1.189 299 F HN 0.298 nan 8.300 nan 0.000 0.465 300 L N 1.889 123.126 121.223 0.023 0.000 2.307 300 L HA 0.609 4.949 4.340 0.000 0.000 0.284 300 L C 0.702 177.520 176.870 -0.087 0.000 1.023 300 L CA -0.318 54.477 54.840 -0.075 0.000 0.810 300 L CB 1.516 43.482 42.059 -0.156 0.000 1.231 300 L HN 0.878 nan 8.230 nan 0.000 0.423 301 G N 1.742 110.454 108.800 -0.147 0.000 2.543 301 G HA2 0.062 4.022 3.960 0.000 0.000 0.221 301 G HA3 0.062 4.022 3.960 0.000 0.000 0.221 301 G C 1.252 175.969 174.900 -0.304 0.000 1.902 301 G CA -0.164 44.835 45.100 -0.167 0.000 0.838 301 G HN 0.588 nan 8.290 nan 0.000 0.650 302 R N 1.159 121.405 120.500 -0.424 0.000 2.103 302 R HA -0.086 4.254 4.340 0.000 0.000 0.242 302 R C -0.085 175.455 176.300 -1.268 0.000 1.142 302 R CA 1.788 57.449 56.100 -0.733 0.000 0.960 302 R CB -1.197 28.690 30.300 -0.688 0.000 0.858 302 R HN 0.299 nan 8.270 nan 0.000 0.439 303 P HA -0.187 nan 4.420 nan 0.000 0.216 303 P C 1.059 178.096 177.300 -0.439 0.000 1.150 303 P CA 1.192 63.737 63.100 -0.924 0.000 0.843 303 P CB -0.042 31.355 31.700 -0.504 0.000 0.787 304 I N -1.502 118.836 120.570 -0.387 0.000 2.226 304 I HA -0.170 4.000 4.170 0.000 0.000 0.245 304 I C 2.271 178.248 176.117 -0.233 0.000 1.100 304 I CA 1.478 62.611 61.300 -0.278 0.000 1.374 304 I CB -1.536 36.316 38.000 -0.247 0.000 1.057 304 I HN 0.009 nan 8.210 nan 0.000 0.413 305 L N -1.138 119.930 121.223 -0.259 0.000 2.093 305 L HA -0.185 4.155 4.340 0.000 0.000 0.208 305 L C 2.631 179.609 176.870 0.181 0.000 1.085 305 L CA 1.010 55.792 54.840 -0.096 0.000 0.755 305 L CB -0.662 41.357 42.059 -0.066 0.000 0.904 305 L HN 0.269 nan 8.230 nan 0.000 0.435 306 W N 0.651 122.020 121.300 0.116 0.000 2.338 306 W HA -0.066 4.594 4.660 0.000 0.000 0.304 306 W C 2.504 179.171 176.519 0.246 0.000 1.212 306 W CA 1.056 58.547 57.345 0.244 0.000 1.264 306 W CB -1.661 27.971 29.460 0.286 0.000 1.142 306 W HN 0.162 nan 8.180 nan 0.000 0.512 307 G N 0.571 109.543 108.800 0.286 0.000 2.446 307 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 307 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 307 G C 1.720 176.671 174.900 0.086 0.000 1.168 307 G CA 1.058 46.221 45.100 0.105 0.000 0.771 307 G HN 0.179 nan 8.290 nan 0.000 0.551 308 L N 0.619 121.856 121.223 0.025 0.000 2.012 308 L HA -0.116 4.224 4.340 0.000 0.000 0.210 308 L C 3.432 180.397 176.870 0.157 0.000 1.073 308 L CA 1.149 55.979 54.840 -0.017 0.000 0.748 308 L CB -0.410 41.681 42.059 0.054 0.000 0.891 308 L HN 0.335 nan 8.230 nan 0.000 0.431 309 A N -1.166 121.840 122.820 0.310 0.000 1.972 309 A HA -0.211 4.109 4.320 0.000 0.000 0.219 309 A C 2.333 180.155 177.584 0.396 0.000 1.169 309 A CA 1.825 54.107 52.037 0.408 0.000 0.635 309 A CB -0.916 18.327 19.000 0.406 0.000 0.810 309 A HN 0.560 nan 8.150 nan 0.000 0.446 310 C N -1.375 118.127 119.300 0.336 0.000 2.544 310 C HA 0.137 4.598 4.460 0.000 0.000 0.280 310 C C 1.738 176.817 174.990 0.148 0.000 1.295 310 C CA 1.083 60.282 59.018 0.303 0.000 1.702 310 C CB -0.586 27.308 27.740 0.257 0.000 2.090 310 C HN 0.603 nan 8.230 nan 0.000 0.493 311 K N -0.169 120.196 120.400 -0.058 0.000 2.734 311 K HA 0.371 4.691 4.320 0.000 0.000 0.200 311 K C 0.804 176.890 176.600 -0.855 0.000 1.120 311 K CA 0.548 56.657 56.287 -0.297 0.000 1.067 311 K CB 0.747 33.189 32.500 -0.095 0.000 0.771 311 K HN 0.435 nan 8.250 nan 0.000 0.481 312 G N 2.707 110.606 108.800 -1.502 0.000 2.596 312 G HA2 -0.441 3.519 3.960 0.000 0.000 0.295 312 G HA3 -0.441 3.519 3.960 0.000 0.000 0.295 312 G C 0.864 175.299 174.900 -0.775 0.000 1.240 312 G CA 0.723 44.652 45.100 -1.951 0.000 0.985 312 G HN 0.424 nan 8.290 nan 0.000 0.555 313 E N -0.082 119.794 120.200 -0.539 0.000 2.070 313 E HA -0.207 4.143 4.350 0.000 0.000 0.197 313 E C 2.004 178.470 176.600 -0.223 0.000 1.004 313 E CA 1.809 58.048 56.400 -0.270 0.000 0.805 313 E CB -0.258 29.352 29.700 -0.151 0.000 0.744 313 E HN 0.523 nan 8.360 nan 0.000 0.451 314 D N -0.560 119.714 120.400 -0.210 0.000 2.218 314 D HA -0.122 4.519 4.640 0.000 0.000 0.204 314 D C 1.773 178.005 176.300 -0.113 0.000 0.976 314 D CA 1.172 55.093 54.000 -0.132 0.000 0.853 314 D CB -0.426 40.318 40.800 -0.093 0.000 0.939 314 D HN 0.378 nan 8.370 nan 0.000 0.481 315 G N 0.853 109.564 108.800 -0.149 0.000 2.394 315 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 315 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 315 G C 1.899 176.682 174.900 -0.195 0.000 1.176 315 G CA 0.471 45.547 45.100 -0.041 0.000 0.786 315 G HN 0.211 nan 8.290 nan 0.000 0.533 316 V N 1.097 120.882 119.914 -0.215 0.000 2.332 316 V HA -0.168 3.952 4.120 0.000 0.000 0.248 316 V C 2.714 178.669 176.094 -0.232 0.000 1.055 316 V CA 2.304 64.460 62.300 -0.239 0.000 1.038 316 V CB -0.372 31.316 31.823 -0.225 0.000 0.651 316 V HN 0.361 nan 8.190 nan 0.000 0.450 317 K N 0.546 120.834 120.400 -0.187 0.000 2.097 317 K HA -0.203 4.117 4.320 0.000 0.000 0.206 317 K C 2.095 178.603 176.600 -0.153 0.000 1.049 317 K CA 1.812 58.007 56.287 -0.153 0.000 0.933 317 K CB -0.347 32.083 32.500 -0.116 0.000 0.717 317 K HN 0.541 nan 8.250 nan 0.000 0.442 318 E N -0.629 119.477 120.200 -0.157 0.000 2.072 318 E HA -0.122 4.228 4.350 0.000 0.000 0.191 318 E C 1.782 178.229 176.600 -0.255 0.000 0.985 318 E CA 1.124 57.445 56.400 -0.132 0.000 0.801 318 E CB 0.127 29.831 29.700 0.008 0.000 0.750 318 E HN 0.102 nan 8.360 nan 0.000 0.452 319 V N 1.266 120.904 119.914 -0.461 0.000 2.295 319 V HA -0.284 3.836 4.120 0.000 0.000 0.246 319 V C 2.354 178.292 176.094 -0.260 0.000 1.049 319 V CA 1.516 63.528 62.300 -0.480 0.000 1.024 319 V CB -0.415 31.094 31.823 -0.522 0.000 0.648 319 V HN 0.317 nan 8.190 nan 0.000 0.447 320 L N -0.314 120.774 121.223 -0.225 0.000 2.017 320 L HA -0.181 4.159 4.340 0.000 0.000 0.208 320 L C 2.403 179.194 176.870 -0.130 0.000 1.073 320 L CA 1.645 56.383 54.840 -0.170 0.000 0.745 320 L CB -0.822 41.139 42.059 -0.163 0.000 0.894 320 L HN 0.326 nan 8.230 nan 0.000 0.432 321 D N 0.264 120.592 120.400 -0.120 0.000 2.117 321 D HA -0.148 4.492 4.640 0.000 0.000 0.197 321 D C 2.292 178.550 176.300 -0.071 0.000 0.987 321 D CA 1.272 55.220 54.000 -0.086 0.000 0.829 321 D CB -0.082 40.674 40.800 -0.073 0.000 0.961 321 D HN 0.321 nan 8.370 nan 0.000 0.460 322 I N 0.576 121.101 120.570 -0.074 0.000 2.142 322 I HA -0.215 3.955 4.170 0.000 0.000 0.240 322 I C 2.585 178.676 176.117 -0.043 0.000 1.078 322 I CA 0.629 61.904 61.300 -0.042 0.000 1.343 322 I CB -0.136 37.852 38.000 -0.020 0.000 1.046 322 I HN 0.008 nan 8.210 nan 0.000 0.405 323 L N 0.276 121.457 121.223 -0.069 0.000 2.046 323 L HA -0.229 4.111 4.340 0.000 0.000 0.208 323 L C 2.630 179.470 176.870 -0.051 0.000 1.077 323 L CA 1.780 56.580 54.840 -0.066 0.000 0.747 323 L CB -0.506 41.495 42.059 -0.097 0.000 0.896 323 L HN 0.320 nan 8.230 nan 0.000 0.432 324 T N -0.244 114.276 114.554 -0.055 0.000 2.746 324 T HA -0.173 4.178 4.350 0.000 0.000 0.267 324 T C 1.878 176.581 174.700 0.006 0.000 1.039 324 T CA 1.305 63.387 62.100 -0.031 0.000 1.142 324 T CB -0.225 68.616 68.868 -0.045 0.000 0.866 324 T HN 0.504 nan 8.240 nan 0.000 0.444 325 A N 1.531 124.343 122.820 -0.013 0.000 1.933 325 A HA -0.146 4.174 4.320 0.000 0.000 0.218 325 A C 2.204 179.814 177.584 0.043 0.000 1.175 325 A CA 1.595 53.630 52.037 -0.003 0.000 0.628 325 A CB -0.490 18.492 19.000 -0.031 0.000 0.814 325 A HN 0.577 nan 8.150 nan 0.000 0.444 326 E N -0.426 119.786 120.200 0.019 0.000 2.072 326 E HA -0.120 4.230 4.350 0.000 0.000 0.191 326 E C 2.020 178.637 176.600 0.027 0.000 0.985 326 E CA 0.855 57.268 56.400 0.020 0.000 0.801 326 E CB -0.264 29.433 29.700 -0.004 0.000 0.750 326 E HN 0.596 nan 8.360 nan 0.000 0.452 327 L N 1.322 122.556 121.223 0.018 0.000 2.046 327 L HA -0.217 4.123 4.340 0.000 0.000 0.208 327 L C 2.703 179.592 176.870 0.033 0.000 1.077 327 L CA 1.591 56.437 54.840 0.009 0.000 0.747 327 L CB -0.478 41.578 42.059 -0.004 0.000 0.896 327 L HN 0.339 nan 8.230 nan 0.000 0.432 328 H N 0.522 119.579 119.070 -0.021 0.000 2.353 328 H HA -0.247 4.309 4.556 0.000 0.000 0.300 328 H C 2.339 177.664 175.328 -0.005 0.000 1.090 328 H CA 2.171 58.211 56.048 -0.014 0.000 1.327 328 H CB 0.058 29.810 29.762 -0.016 0.000 1.383 328 H HN 0.332 nan 8.280 nan 0.000 0.508 329 R N 0.389 120.988 120.500 0.165 0.000 2.073 329 R HA -0.094 4.246 4.340 0.000 0.000 0.229 329 R C 2.953 179.276 176.300 0.038 0.000 1.120 329 R CA 1.687 57.855 56.100 0.113 0.000 0.967 329 R CB -0.548 29.808 30.300 0.093 0.000 0.862 329 R HN 0.486 nan 8.270 nan 0.000 0.436 330 C N -0.563 118.748 119.300 0.019 0.000 2.446 330 C HA 0.160 4.620 4.460 0.000 0.000 0.279 330 C C 2.498 177.477 174.990 -0.018 0.000 1.366 330 C CA -0.010 59.012 59.018 0.006 0.000 1.763 330 C CB -0.826 26.914 27.740 -0.001 0.000 1.929 330 C HN 0.476 nan 8.230 nan 0.000 0.509 331 M N 1.560 121.130 119.600 -0.049 0.000 2.132 331 M HA -0.106 4.374 4.480 0.000 0.000 0.263 331 M C 2.501 178.752 176.300 -0.081 0.000 1.065 331 M CA 2.258 57.512 55.300 -0.078 0.000 1.122 331 M CB -0.734 31.793 32.600 -0.122 0.000 1.365 331 M HN 0.490 nan 8.290 nan 0.000 0.411 332 T N 1.008 115.500 114.554 -0.102 0.000 2.708 332 T HA -0.129 4.221 4.350 0.000 0.000 0.266 332 T C 1.706 176.417 174.700 0.019 0.000 1.037 332 T CA 1.101 63.166 62.100 -0.060 0.000 1.146 332 T CB -0.224 68.621 68.868 -0.040 0.000 0.865 332 T HN 0.114 nan 8.240 nan 0.000 0.435 333 L N 1.767 123.017 121.223 0.045 0.000 2.046 333 L HA -0.016 4.324 4.340 0.000 0.000 0.208 333 L C 2.731 179.662 176.870 0.101 0.000 1.077 333 L CA 1.800 56.712 54.840 0.121 0.000 0.747 333 L CB -1.243 40.884 42.059 0.113 0.000 0.896 333 L HN 0.399 nan 8.230 nan 0.000 0.432 334 S N -1.357 114.340 115.700 -0.004 0.000 2.527 334 S HA 0.202 4.672 4.470 0.000 0.000 0.222 334 S C 1.421 175.951 174.600 -0.116 0.000 0.985 334 S CA 0.412 58.553 58.200 -0.098 0.000 0.921 334 S CB -0.075 63.079 63.200 -0.076 0.000 0.772 334 S HN 0.560 nan 8.310 nan 0.000 0.529 335 G N 0.049 108.817 108.800 -0.053 0.000 2.164 335 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 335 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 335 G C -0.158 174.717 174.900 -0.041 0.000 1.031 335 G CA -0.351 44.724 45.100 -0.042 0.000 0.730 335 G HN 0.628 nan 8.290 nan 0.000 0.501 336 C N 1.117 120.389 119.300 -0.046 0.000 2.264 336 C HA 0.489 4.949 4.460 0.000 0.000 0.322 336 C C 1.551 176.508 174.990 -0.056 0.000 1.210 336 C CA -0.511 58.480 59.018 -0.044 0.000 1.539 336 C CB 1.221 28.936 27.740 -0.042 0.000 2.167 336 C HN 0.597 nan 8.230 nan 0.000 0.463 337 Q N 2.205 121.980 119.800 -0.042 0.000 2.167 337 Q HA -0.062 4.279 4.340 0.000 0.000 0.202 337 Q C 0.950 176.921 176.000 -0.047 0.000 0.970 337 Q CA 1.480 57.256 55.803 -0.045 0.000 0.855 337 Q CB 0.350 29.073 28.738 -0.025 0.000 0.911 337 Q HN 0.893 nan 8.270 nan 0.000 0.438 338 S N -2.890 112.790 115.700 -0.033 0.000 2.651 338 S HA 0.350 4.820 4.470 0.000 0.000 0.279 338 S C 0.789 175.380 174.600 -0.016 0.000 1.148 338 S CA -0.383 57.803 58.200 -0.024 0.000 0.837 338 S CB 1.229 64.423 63.200 -0.010 0.000 1.138 338 S HN -0.110 nan 8.310 nan 0.000 0.478 339 V N 1.301 121.210 119.914 -0.007 0.000 2.469 339 V HA -0.131 3.989 4.120 0.000 0.000 0.251 339 V C 2.922 179.023 176.094 0.010 0.000 1.064 339 V CA 2.499 64.800 62.300 0.003 0.000 1.066 339 V CB -1.541 30.289 31.823 0.012 0.000 0.667 339 V HN 0.997 nan 8.190 nan 0.000 0.461 340 A N -0.591 122.235 122.820 0.010 0.000 2.015 340 A HA -0.183 4.137 4.320 0.000 0.000 0.219 340 A C 2.038 179.628 177.584 0.009 0.000 1.163 340 A CA 1.423 53.468 52.037 0.013 0.000 0.646 340 A CB -0.338 18.669 19.000 0.012 0.000 0.806 340 A HN 0.644 nan 8.150 nan 0.000 0.448 341 E N -0.622 119.579 120.200 0.002 0.000 2.489 341 E HA 0.145 4.495 4.350 0.000 0.000 0.193 341 E C -0.495 176.105 176.600 -0.000 0.000 1.057 341 E CA -0.219 56.180 56.400 -0.001 0.000 0.866 341 E CB 0.060 29.755 29.700 -0.009 0.000 0.916 341 E HN 0.614 nan 8.360 nan 0.000 0.500 342 I N 2.409 122.982 120.570 0.005 0.000 2.308 342 I HA 0.011 4.181 4.170 0.000 0.000 0.293 342 I C 0.448 176.578 176.117 0.023 0.000 1.078 342 I CA -0.187 61.118 61.300 0.009 0.000 1.292 342 I CB 0.466 38.472 38.000 0.011 0.000 1.423 342 I HN -0.049 nan 8.210 nan 0.000 0.493 343 S N 7.211 122.927 115.700 0.026 0.000 2.677 343 S HA 0.568 5.039 4.470 0.000 0.000 0.304 343 S C -1.975 172.668 174.600 0.070 0.000 1.108 343 S CA -1.418 56.808 58.200 0.044 0.000 0.944 343 S CB 2.077 65.299 63.200 0.037 0.000 1.127 343 S HN 0.362 nan 8.310 nan 0.000 0.511 344 P HA -0.009 nan 4.420 nan 0.000 0.231 344 P C 0.128 177.584 177.300 0.260 0.000 1.158 344 P CA 0.879 64.108 63.100 0.216 0.000 0.763 344 P CB -0.155 31.702 31.700 0.262 0.000 0.805 345 D N -0.445 120.043 120.400 0.147 0.000 2.310 345 D HA -0.080 4.560 4.640 0.000 0.000 0.212 345 D C 1.744 178.087 176.300 0.071 0.000 0.965 345 D CA 0.517 54.591 54.000 0.123 0.000 0.879 345 D CB -0.538 40.297 40.800 0.059 0.000 0.921 345 D HN 0.123 nan 8.370 nan 0.000 0.510 346 L N 0.318 121.564 121.223 0.037 0.000 2.291 346 L HA 0.017 4.358 4.340 0.000 0.000 0.214 346 L C 0.404 177.238 176.870 -0.060 0.000 1.120 346 L CA 0.676 55.506 54.840 -0.017 0.000 0.799 346 L CB 0.076 42.126 42.059 -0.016 0.000 0.925 346 L HN -0.112 nan 8.230 nan 0.000 0.446 347 I N 0.193 120.706 120.570 -0.095 0.000 2.365 347 I HA 0.167 4.337 4.170 0.000 0.000 0.291 347 I C 0.326 176.160 176.117 -0.471 0.000 1.004 347 I CA -0.421 60.679 61.300 -0.333 0.000 1.311 347 I CB 0.936 38.601 38.000 -0.559 0.000 1.401 347 I HN 0.088 nan 8.210 nan 0.000 0.491 348 Q N 5.403 124.976 119.800 -0.378 0.000 2.296 348 Q HA 0.366 4.706 4.340 0.000 0.000 0.263 348 Q C -1.391 174.389 176.000 -0.366 0.000 1.026 348 Q CA 0.391 56.050 55.803 -0.240 0.000 0.912 348 Q CB 0.414 29.078 28.738 -0.124 0.000 1.198 348 Q HN 0.342 nan 8.270 nan 0.000 0.407 349 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