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_F 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 0.000 177.201 177.300 -0.166 0.000 1.155 1 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 1 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 2 L N 1.463 122.539 121.223 -0.245 0.000 2.261 2 L HA 0.374 4.714 4.340 0.000 0.000 0.289 2 L C 1.467 178.290 176.870 -0.078 0.000 1.059 2 L CA -0.516 54.134 54.840 -0.316 0.000 0.816 2 L CB 1.330 42.873 42.059 -0.861 0.000 1.191 2 L HN 0.369 nan 8.230 nan 0.000 0.431 3 V N -0.394 119.512 119.914 -0.014 0.000 3.578 3 V HA 0.204 4.324 4.120 0.000 0.000 0.290 3 V C 0.473 176.625 176.094 0.096 0.000 1.376 3 V CA -0.083 62.245 62.300 0.046 0.000 1.083 3 V CB -0.028 31.802 31.823 0.012 0.000 0.911 3 V HN 0.871 nan 8.190 nan 0.000 0.433 4 C N -2.918 116.471 119.300 0.148 0.000 3.318 4 C HA 0.704 5.164 4.460 0.000 0.000 0.322 4 C C 0.930 176.095 174.990 0.291 0.000 1.398 4 C CA -0.610 58.506 59.018 0.163 0.000 1.339 4 C CB 0.991 28.786 27.740 0.092 0.000 1.668 4 C HN 0.166 nan 8.230 nan 0.000 0.462 5 L N 1.839 123.207 121.223 0.240 0.000 2.083 5 L HA 0.030 4.370 4.340 0.000 0.000 0.209 5 L C 2.860 179.945 176.870 0.358 0.000 1.083 5 L CA 2.711 57.760 54.840 0.348 0.000 0.752 5 L CB -1.057 41.164 42.059 0.271 0.000 0.899 5 L HN 0.962 nan 8.230 nan 0.000 0.433 6 A N -0.734 122.201 122.820 0.192 0.000 1.940 6 A HA -0.233 4.087 4.320 0.000 0.000 0.219 6 A C 1.999 179.577 177.584 -0.009 0.000 1.176 6 A CA 1.966 54.037 52.037 0.056 0.000 0.631 6 A CB -0.596 18.430 19.000 0.043 0.000 0.814 6 A HN 0.399 nan 8.150 nan 0.000 0.446 7 D N -0.981 119.444 120.400 0.042 0.000 2.144 7 D HA -0.080 4.560 4.640 0.000 0.000 0.200 7 D C 1.479 177.721 176.300 -0.096 0.000 0.978 7 D CA 0.949 54.916 54.000 -0.055 0.000 0.833 7 D CB -0.418 40.321 40.800 -0.103 0.000 0.961 7 D HN 0.494 nan 8.370 nan 0.000 0.470 8 F N 1.214 121.166 119.950 0.003 0.000 2.234 8 F HA -0.066 4.461 4.527 0.000 0.000 0.299 8 F C 2.327 178.078 175.800 -0.081 0.000 1.087 8 F CA 0.909 58.949 58.000 0.067 0.000 1.340 8 F CB -0.066 39.066 39.000 0.221 0.000 1.031 8 F HN -0.131 nan 8.300 nan 0.000 0.500 9 K N 0.528 120.746 120.400 -0.304 0.000 2.001 9 K HA -0.149 4.172 4.320 0.000 0.000 0.208 9 K C 2.313 178.629 176.600 -0.473 0.000 1.048 9 K CA 1.260 56.918 56.287 -1.049 0.000 0.932 9 K CB -0.353 31.246 32.500 -1.501 0.000 0.715 9 K HN 0.173 nan 8.250 nan 0.000 0.437 10 A N 1.052 123.690 122.820 -0.304 0.000 1.908 10 A HA -0.226 4.094 4.320 0.000 0.000 0.218 10 A C 2.187 179.620 177.584 -0.250 0.000 1.181 10 A CA 1.683 53.568 52.037 -0.254 0.000 0.627 10 A CB -0.919 17.988 19.000 -0.155 0.000 0.818 10 A HN 0.551 nan 8.150 nan 0.000 0.445 11 H N -0.412 118.508 119.070 -0.251 0.000 2.403 11 H HA 0.094 4.650 4.556 0.000 0.000 0.298 11 H C 2.322 177.552 175.328 -0.163 0.000 1.059 11 H CA 1.245 57.171 56.048 -0.205 0.000 1.363 11 H CB -0.078 29.557 29.762 -0.212 0.000 1.410 11 H HN 0.424 nan 8.280 nan 0.000 0.528 12 A N 1.075 123.881 122.820 -0.024 0.000 1.908 12 A HA -0.266 4.054 4.320 0.000 0.000 0.218 12 A C 2.436 179.932 177.584 -0.147 0.000 1.181 12 A CA 1.931 54.023 52.037 0.090 0.000 0.627 12 A CB -0.864 18.352 19.000 0.359 0.000 0.818 12 A HN 0.611 nan 8.150 nan 0.000 0.445 13 Q N 0.042 119.438 119.800 -0.673 0.000 2.062 13 Q HA -0.286 4.054 4.340 0.000 0.000 0.209 13 Q C 1.932 177.619 176.000 -0.522 0.000 0.996 13 Q CA 2.536 57.660 55.803 -1.130 0.000 0.859 13 Q CB -0.239 27.560 28.738 -1.565 0.000 0.920 13 Q HN 0.702 nan 8.270 nan 0.000 0.415 14 K N -0.364 119.774 120.400 -0.436 0.000 2.103 14 K HA -0.194 4.126 4.320 0.000 0.000 0.207 14 K C 2.018 178.498 176.600 -0.200 0.000 1.048 14 K CA 1.466 57.565 56.287 -0.314 0.000 0.930 14 K CB -0.043 32.239 32.500 -0.363 0.000 0.716 14 K HN 0.191 nan 8.250 nan 0.000 0.444 15 Q N 0.227 119.932 119.800 -0.159 0.000 2.444 15 Q HA 0.183 4.523 4.340 0.000 0.000 0.206 15 Q C -0.288 175.742 176.000 0.049 0.000 0.948 15 Q CA 0.491 56.278 55.803 -0.027 0.000 0.946 15 Q CB 0.238 29.012 28.738 0.060 0.000 1.027 15 Q HN 0.203 nan 8.270 nan 0.000 0.513 16 L N -0.186 121.066 121.223 0.048 0.000 2.354 16 L HA 0.488 4.828 4.340 0.000 0.000 0.269 16 L C -0.003 176.928 176.870 0.102 0.000 1.005 16 L CA -1.156 53.763 54.840 0.131 0.000 0.819 16 L CB 1.994 44.221 42.059 0.280 0.000 1.311 16 L HN -0.080 nan 8.230 nan 0.000 0.423 17 S N 0.252 116.021 115.700 0.114 0.000 2.572 17 S HA 0.057 4.527 4.470 0.000 0.000 0.279 17 S C 0.892 175.584 174.600 0.153 0.000 1.341 17 S CA -0.484 57.772 58.200 0.093 0.000 1.043 17 S CB 1.229 64.472 63.200 0.072 0.000 0.887 17 S HN 0.789 nan 8.310 nan 0.000 0.516 18 K N 1.425 121.898 120.400 0.122 0.000 2.160 18 K HA -0.171 4.149 4.320 0.000 0.000 0.206 18 K C 1.749 178.469 176.600 0.200 0.000 1.047 18 K CA 1.938 58.330 56.287 0.175 0.000 0.930 18 K CB -0.883 31.683 32.500 0.110 0.000 0.720 18 K HN 0.797 nan 8.250 nan 0.000 0.450 19 T N 0.120 114.757 114.554 0.139 0.000 2.652 19 T HA -0.113 4.238 4.350 0.000 0.000 0.267 19 T C 2.018 176.823 174.700 0.175 0.000 1.039 19 T CA 1.807 63.979 62.100 0.119 0.000 1.153 19 T CB -0.261 68.643 68.868 0.059 0.000 0.863 19 T HN 0.226 nan 8.240 nan 0.000 0.428 20 S N -0.050 115.769 115.700 0.198 0.000 2.383 20 S HA -0.050 4.420 4.470 0.000 0.000 0.227 20 S C 1.600 176.418 174.600 0.364 0.000 1.026 20 S CA 0.616 58.976 58.200 0.267 0.000 0.981 20 S CB -0.364 62.977 63.200 0.235 0.000 0.818 20 S HN 0.615 nan 8.310 nan 0.000 0.472 21 W N 2.659 124.057 121.300 0.163 0.000 2.355 21 W HA -0.162 4.498 4.660 0.000 0.000 0.309 21 W C 1.127 177.730 176.519 0.141 0.000 1.206 21 W CA 1.406 58.843 57.345 0.153 0.000 1.284 21 W CB -0.367 29.151 29.460 0.096 0.000 1.145 21 W HN 0.259 nan 8.180 nan 0.000 0.502 22 D N 0.114 120.594 120.400 0.133 0.000 2.149 22 D HA -0.217 4.423 4.640 0.000 0.000 0.198 22 D C 1.787 178.071 176.300 -0.027 0.000 0.990 22 D CA 1.562 55.561 54.000 -0.002 0.000 0.839 22 D CB -0.989 39.869 40.800 0.098 0.000 0.948 22 D HN 0.246 nan 8.370 nan 0.000 0.460 23 F N 0.902 120.826 119.950 -0.044 0.000 2.186 23 F HA -0.053 4.474 4.527 0.000 0.000 0.299 23 F C 2.058 177.828 175.800 -0.049 0.000 1.090 23 F CA 0.913 58.900 58.000 -0.023 0.000 1.307 23 F CB -0.013 39.005 39.000 0.031 0.000 1.019 23 F HN -0.146 nan 8.300 nan 0.000 0.489 24 I N 0.021 120.445 120.570 -0.243 0.000 2.546 24 I HA -0.161 4.009 4.170 0.000 0.000 0.255 24 I C 2.165 178.035 176.117 -0.413 0.000 1.163 24 I CA 0.686 61.776 61.300 -0.351 0.000 1.457 24 I CB -0.363 37.554 38.000 -0.138 0.000 1.092 24 I HN 0.164 nan 8.210 nan 0.000 0.434 25 E N 0.957 120.848 120.200 -0.515 0.000 2.021 25 E HA -0.050 4.300 4.350 0.000 0.000 0.189 25 E C 1.629 177.971 176.600 -0.430 0.000 0.980 25 E CA 0.998 57.091 56.400 -0.511 0.000 0.803 25 E CB -0.545 28.800 29.700 -0.592 0.000 0.766 25 E HN 0.408 nan 8.360 nan 0.000 0.449 26 G N 4.243 112.838 108.800 -0.340 0.000 2.450 26 G HA2 -0.285 3.675 3.960 0.000 0.000 0.302 26 G HA3 -0.285 3.675 3.960 0.000 0.000 0.302 26 G C 0.162 174.938 174.900 -0.205 0.000 0.957 26 G CA 0.831 45.790 45.100 -0.235 0.000 1.005 26 G HN 0.263 nan 8.290 nan 0.000 0.514 27 E N -0.319 119.707 120.200 -0.289 0.000 2.392 27 E HA 0.497 4.848 4.350 0.000 0.000 0.264 27 E C 0.410 176.960 176.600 -0.083 0.000 1.024 27 E CA 0.082 56.362 56.400 -0.199 0.000 0.903 27 E CB 0.988 30.524 29.700 -0.272 0.000 0.963 27 E HN 0.894 nan 8.360 nan 0.000 0.432 28 A N 3.792 126.596 122.820 -0.025 0.000 2.327 28 A HA 0.284 4.604 4.320 0.000 0.000 0.283 28 A C 0.401 177.985 177.584 -0.001 0.000 1.127 28 A CA -0.002 52.027 52.037 -0.013 0.000 0.810 28 A CB 0.148 19.146 19.000 -0.004 0.000 1.066 28 A HN 0.828 nan 8.150 nan 0.000 0.492 29 D N 0.934 121.332 120.400 -0.003 0.000 3.740 29 D HA -0.222 4.419 4.640 0.000 0.000 0.147 29 D C 0.071 176.376 176.300 0.009 0.000 0.885 29 D CA 1.903 55.906 54.000 0.004 0.000 1.051 29 D CB -0.646 40.159 40.800 0.008 0.000 0.480 29 D HN 0.677 nan 8.370 nan 0.000 0.469 30 D N 1.358 121.769 120.400 0.018 0.000 2.378 30 D HA 0.224 4.864 4.640 0.000 0.000 0.227 30 D C 1.355 177.677 176.300 0.037 0.000 1.012 30 D CA 1.464 55.480 54.000 0.025 0.000 0.905 30 D CB -0.305 40.512 40.800 0.028 0.000 0.895 30 D HN 0.676 nan 8.370 nan 0.000 0.532 31 G N 1.266 110.089 108.800 0.039 0.000 2.273 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 31 G C 1.067 176.036 174.900 0.115 0.000 1.047 31 G CA 0.207 45.348 45.100 0.068 0.000 0.869 31 G HN 0.269 nan 8.290 nan 0.000 0.502 32 I N 0.444 121.068 120.570 0.090 0.000 2.193 32 I HA -0.082 4.088 4.170 0.000 0.000 0.240 32 I C 2.775 178.951 176.117 0.098 0.000 1.084 32 I CA 2.238 63.589 61.300 0.085 0.000 1.365 32 I CB -1.661 36.373 38.000 0.058 0.000 1.064 32 I HN 0.255 nan 8.210 nan 0.000 0.410 33 T N 0.529 115.142 114.554 0.098 0.000 2.833 33 T HA -0.222 4.128 4.350 0.000 0.000 0.269 33 T C 1.847 176.619 174.700 0.119 0.000 1.054 33 T CA 1.168 63.323 62.100 0.091 0.000 1.135 33 T CB -0.559 68.358 68.868 0.082 0.000 0.869 33 T HN 0.280 nan 8.240 nan 0.000 0.466 34 Y N 2.321 122.646 120.300 0.042 0.000 2.114 34 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 34 Y C 2.600 178.540 175.900 0.067 0.000 1.165 34 Y CA 1.578 59.709 58.100 0.051 0.000 1.148 34 Y CB -0.502 37.984 38.460 0.042 0.000 0.972 34 Y HN 0.122 nan 8.280 nan 0.000 0.504 35 S N -0.474 115.286 115.700 0.099 0.000 2.387 35 S HA -0.144 4.326 4.470 0.000 0.000 0.226 35 S C 1.793 176.394 174.600 0.001 0.000 1.026 35 S CA 1.123 59.337 58.200 0.022 0.000 0.972 35 S CB -0.276 62.990 63.200 0.110 0.000 0.814 35 S HN 0.485 nan 8.310 nan 0.000 0.477 36 E N 2.327 122.541 120.200 0.024 0.000 2.153 36 E HA -0.097 4.253 4.350 0.000 0.000 0.194 36 E C 1.644 178.242 176.600 -0.003 0.000 0.988 36 E CA 0.933 57.342 56.400 0.015 0.000 0.811 36 E CB -0.238 29.474 29.700 0.021 0.000 0.746 36 E HN 0.240 nan 8.360 nan 0.000 0.466 37 N N -0.103 118.590 118.700 -0.012 0.000 2.205 37 N HA -0.133 4.607 4.740 0.000 0.000 0.186 37 N C 1.635 177.199 175.510 0.089 0.000 1.015 37 N CA 1.134 54.185 53.050 0.002 0.000 0.862 37 N CB -0.056 38.432 38.487 0.000 0.000 0.986 37 N HN 0.329 nan 8.380 nan 0.000 0.429 38 I N 0.134 120.739 120.570 0.058 0.000 2.429 38 I HA -0.053 4.117 4.170 0.000 0.000 0.247 38 I C 2.168 178.364 176.117 0.132 0.000 1.099 38 I CA 0.455 61.832 61.300 0.129 0.000 1.422 38 I CB -0.210 37.811 38.000 0.034 0.000 1.112 38 I HN -0.006 nan 8.210 nan 0.000 0.430 39 A N 0.946 123.805 122.820 0.065 0.000 1.940 39 A HA -0.202 4.118 4.320 0.000 0.000 0.219 39 A C 2.487 180.098 177.584 0.046 0.000 1.176 39 A CA 1.922 53.992 52.037 0.054 0.000 0.631 39 A CB -0.780 18.241 19.000 0.035 0.000 0.814 39 A HN 0.439 nan 8.150 nan 0.000 0.446 40 A N -1.339 121.487 122.820 0.009 0.000 1.933 40 A HA -0.026 4.294 4.320 0.000 0.000 0.218 40 A C 2.010 179.558 177.584 -0.060 0.000 1.175 40 A CA 1.409 53.410 52.037 -0.060 0.000 0.628 40 A CB -0.693 18.221 19.000 -0.144 0.000 0.814 40 A HN 0.513 nan 8.150 nan 0.000 0.444 41 F N 0.310 120.254 119.950 -0.011 0.000 2.113 41 F HA -0.143 4.384 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 1.417 59.410 58.000 -0.013 0.000 1.248 41 F CB 0.080 39.075 39.000 -0.009 0.000 0.999 41 F HN 0.029 nan 8.300 nan 0.000 0.475 42 K N 0.553 121.072 120.400 0.198 0.000 2.211 42 K HA -0.134 4.186 4.320 0.000 0.000 0.204 42 K C 1.857 178.494 176.600 0.061 0.000 1.047 42 K CA 1.149 57.499 56.287 0.105 0.000 0.935 42 K CB -0.570 31.976 32.500 0.076 0.000 0.728 42 K HN 0.350 nan 8.250 nan 0.000 0.452 43 R N 0.419 120.946 120.500 0.044 0.000 2.115 43 R HA 0.076 4.417 4.340 0.000 0.000 0.230 43 R C 0.917 177.215 176.300 -0.004 0.000 1.111 43 R CA 0.301 56.410 56.100 0.014 0.000 0.976 43 R CB -0.301 29.998 30.300 -0.001 0.000 0.870 43 R HN 0.130 nan 8.270 nan 0.000 0.445 44 I N 2.381 122.950 120.570 -0.003 0.000 2.618 44 I HA -0.023 4.147 4.170 0.000 0.000 0.284 44 I C 0.448 176.546 176.117 -0.032 0.000 1.146 44 I CA 0.176 61.453 61.300 -0.039 0.000 1.425 44 I CB 0.397 38.376 38.000 -0.035 0.000 1.383 44 I HN -0.051 nan 8.210 nan 0.000 0.562 45 R N 6.791 127.251 120.500 -0.067 0.000 2.407 45 R HA 0.591 4.931 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 -0.880 55.188 56.100 -0.052 0.000 0.905 45 R CB 1.362 31.634 30.300 -0.046 0.000 1.099 45 R HN 0.545 nan 8.270 nan 0.000 0.459 46 L N 3.060 124.254 121.223 -0.047 0.000 2.343 46 L HA 0.511 4.852 4.340 0.000 0.000 0.275 46 L C 0.581 177.417 176.870 -0.057 0.000 1.056 46 L CA -0.568 54.239 54.840 -0.055 0.000 0.804 46 L CB 0.979 43.016 42.059 -0.037 0.000 1.203 46 L HN 0.316 nan 8.230 nan 0.000 0.440 47 R N 2.896 123.353 120.500 -0.071 0.000 2.363 47 R HA 0.316 4.656 4.340 0.000 0.000 0.297 47 R C -2.436 173.784 176.300 -0.133 0.000 1.208 47 R CA -1.576 54.477 56.100 -0.077 0.000 1.121 47 R CB 0.830 31.100 30.300 -0.049 0.000 1.124 47 R HN 0.369 nan 8.270 nan 0.000 0.561 48 P HA 0.163 nan 4.420 nan 0.000 0.274 48 P C -0.736 176.260 177.300 -0.507 0.000 1.231 48 P CA -0.463 62.390 63.100 -0.411 0.000 0.790 48 P CB 1.018 32.349 31.700 -0.616 0.000 0.951 49 R N 2.245 122.465 120.500 -0.466 0.000 2.388 49 R HA 0.386 4.726 4.340 0.000 0.000 0.314 49 R C -0.218 175.914 176.300 -0.279 0.000 0.959 49 R CA -0.676 55.245 56.100 -0.298 0.000 0.851 49 R CB 0.289 30.509 30.300 -0.133 0.000 1.168 49 R HN 0.547 nan 8.270 nan 0.000 0.472 50 Y N 1.142 121.443 120.300 0.001 0.000 2.418 50 Y HA 0.298 4.848 4.550 0.000 0.000 0.327 50 Y C 1.653 177.554 175.900 0.000 0.000 1.309 50 Y CA -1.025 57.075 58.100 -0.000 0.000 1.423 50 Y CB 0.805 39.266 38.460 0.001 0.000 1.423 50 Y HN 0.328 nan 8.280 nan 0.000 0.532 51 L N -0.132 121.214 121.223 0.205 0.000 3.843 51 L HA -0.289 4.051 4.340 0.000 0.000 0.411 51 L C -0.347 176.563 176.870 0.066 0.000 1.205 51 L CA 0.461 55.361 54.840 0.100 0.000 0.945 51 L CB -1.487 40.620 42.059 0.080 0.000 1.929 51 L HN 0.650 nan 8.230 nan 0.000 0.934 52 R N 0.041 120.578 120.500 0.062 0.000 2.643 52 R HA 0.360 4.700 4.340 0.000 0.000 0.272 52 R C 0.112 176.429 176.300 0.029 0.000 0.995 52 R CA -0.932 55.188 56.100 0.034 0.000 1.032 52 R CB 1.135 31.447 30.300 0.019 0.000 1.126 52 R HN -0.042 nan 8.270 nan 0.000 0.505 53 D N 2.053 122.464 120.400 0.018 0.000 2.342 53 D HA 0.014 4.654 4.640 0.000 0.000 0.260 53 D C 0.070 176.376 176.300 0.010 0.000 1.278 53 D CA 0.227 54.236 54.000 0.015 0.000 0.910 53 D CB 0.617 41.424 40.800 0.012 0.000 1.079 53 D HN 0.206 nan 8.370 nan 0.000 0.496 54 M N 2.745 122.353 119.600 0.013 0.000 2.756 54 M HA 0.036 4.516 4.480 0.000 0.000 0.320 54 M C 1.518 177.822 176.300 0.008 0.000 1.245 54 M CA -0.037 55.264 55.300 0.001 0.000 0.972 54 M CB -0.304 32.297 32.600 0.002 0.000 1.327 54 M HN 0.424 nan 8.290 nan 0.000 0.505 55 S N 0.056 115.765 115.700 0.015 0.000 2.423 55 S HA -0.007 4.463 4.470 0.000 0.000 0.231 55 S C 0.841 175.460 174.600 0.032 0.000 1.014 55 S CA 0.839 59.054 58.200 0.025 0.000 0.965 55 S CB 0.106 63.318 63.200 0.020 0.000 0.785 55 S HN 0.272 nan 8.310 nan 0.000 0.495 56 K N 1.931 122.343 120.400 0.019 0.000 2.572 56 K HA 0.520 4.840 4.320 0.000 0.000 0.244 56 K C -1.583 175.015 176.600 -0.002 0.000 0.965 56 K CA -0.331 55.971 56.287 0.025 0.000 0.943 56 K CB 1.774 34.285 32.500 0.018 0.000 1.154 56 K HN 0.088 nan 8.250 nan 0.000 0.447 57 V N 2.492 122.397 119.914 -0.016 0.000 2.350 57 V HA 0.154 4.275 4.120 0.000 0.000 0.276 57 V C -0.026 176.040 176.094 -0.047 0.000 1.028 57 V CA -0.714 61.510 62.300 -0.127 0.000 0.860 57 V CB 1.420 32.971 31.823 -0.453 0.000 0.990 57 V HN 0.498 nan 8.190 nan 0.000 0.453 58 D N 3.080 123.461 120.400 -0.032 0.000 2.232 58 D HA 0.258 4.898 4.640 0.000 0.000 0.242 58 D C 0.623 176.922 176.300 -0.002 0.000 1.093 58 D CA -0.027 53.976 54.000 0.006 0.000 0.845 58 D CB 2.230 43.032 40.800 0.003 0.000 1.124 58 D HN 0.503 nan 8.370 nan 0.000 0.467 59 T N 2.823 117.394 114.554 0.028 0.000 3.054 59 T HA 0.149 4.499 4.350 0.000 0.000 0.255 59 T C 0.828 175.532 174.700 0.007 0.000 1.035 59 T CA -0.092 62.019 62.100 0.019 0.000 0.941 59 T CB 0.190 69.092 68.868 0.057 0.000 1.026 59 T HN 0.256 nan 8.240 nan 0.000 0.533 60 R N 1.066 121.570 120.500 0.007 0.000 2.679 60 R HA 0.546 4.886 4.340 0.000 0.000 0.269 60 R C 0.113 176.415 176.300 0.004 0.000 1.076 60 R CA 0.097 56.197 56.100 0.000 0.000 1.160 60 R CB 0.890 31.189 30.300 -0.000 0.000 1.054 60 R HN 0.097 nan 8.270 nan 0.000 0.507 61 T N -0.766 113.792 114.554 0.006 0.000 2.653 61 T HA 0.366 4.716 4.350 0.000 0.000 0.306 61 T C -1.525 173.193 174.700 0.029 0.000 1.426 61 T CA -0.514 61.600 62.100 0.022 0.000 1.008 61 T CB 1.505 70.392 68.868 0.032 0.000 1.692 61 T HN 0.745 nan 8.240 nan 0.000 0.483 62 T N 0.209 114.798 114.554 0.059 0.000 2.903 62 T HA 0.787 5.137 4.350 0.000 0.000 0.299 62 T C -0.814 173.981 174.700 0.158 0.000 1.093 62 T CA -0.825 61.322 62.100 0.078 0.000 1.002 62 T CB 1.133 70.037 68.868 0.061 0.000 1.127 62 T HN 0.935 nan 8.240 nan 0.000 0.488 63 I N -0.710 119.993 120.570 0.222 0.000 2.569 63 I HA 0.525 4.695 4.170 0.000 0.000 0.290 63 I C -0.286 176.092 176.117 0.435 0.000 1.088 63 I CA -1.116 60.411 61.300 0.379 0.000 1.047 63 I CB 2.191 40.396 38.000 0.342 0.000 1.237 63 I HN 0.599 nan 8.210 nan 0.000 0.421 64 Q N 3.990 124.047 119.800 0.429 0.000 2.457 64 Q HA -0.243 4.097 4.340 0.000 0.000 0.283 64 Q C 1.198 177.328 176.000 0.216 0.000 1.234 64 Q CA 1.401 57.406 55.803 0.335 0.000 0.877 64 Q CB -1.692 27.306 28.738 0.434 0.000 1.250 64 Q HN 1.637 nan 8.270 nan 0.000 0.481 65 G N -0.787 108.108 108.800 0.158 0.000 2.212 65 G HA2 -0.386 3.574 3.960 0.000 0.000 0.266 65 G HA3 -0.386 3.574 3.960 0.000 0.000 0.266 65 G C 0.085 174.995 174.900 0.016 0.000 0.978 65 G CA 0.871 46.017 45.100 0.078 0.000 0.632 65 G HN 0.476 nan 8.290 nan 0.000 0.537 66 Q N 1.043 120.838 119.800 -0.008 0.000 2.243 66 Q HA 0.605 4.945 4.340 0.000 0.000 0.252 66 Q C 0.164 176.076 176.000 -0.146 0.000 0.909 66 Q CA -0.384 55.290 55.803 -0.216 0.000 0.922 66 Q CB 0.741 29.074 28.738 -0.675 0.000 1.215 66 Q HN 0.476 nan 8.270 nan 0.000 0.427 67 E N 3.943 124.051 120.200 -0.154 0.000 2.331 67 E HA 0.438 4.788 4.350 0.000 0.000 0.272 67 E C -0.698 175.857 176.600 -0.075 0.000 1.036 67 E CA -0.445 55.908 56.400 -0.079 0.000 0.864 67 E CB 0.578 30.241 29.700 -0.061 0.000 1.035 67 E HN 0.687 nan 8.360 nan 0.000 0.408 68 I N -0.026 120.530 120.570 -0.024 0.000 2.894 68 I HA 0.307 4.477 4.170 0.000 0.000 0.302 68 I C 0.602 176.705 176.117 -0.023 0.000 1.188 68 I CA -0.895 60.399 61.300 -0.010 0.000 1.014 68 I CB 2.056 40.063 38.000 0.011 0.000 1.242 68 I HN 0.330 nan 8.210 nan 0.000 0.430 69 S N 2.391 118.073 115.700 -0.029 0.000 2.374 69 S HA 0.052 4.522 4.470 0.000 0.000 0.227 69 S C 0.729 175.311 174.600 -0.030 0.000 1.037 69 S CA 1.733 59.915 58.200 -0.030 0.000 1.024 69 S CB -0.351 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 0.035 122.825 122.820 -0.050 0.000 2.610 70 A HA 0.621 4.941 4.320 0.000 0.000 0.291 70 A C -3.088 174.444 177.584 -0.086 0.000 1.086 70 A CA -1.440 50.565 52.037 -0.053 0.000 0.677 70 A CB 0.594 19.562 19.000 -0.054 0.000 1.278 70 A HN -0.045 nan 8.150 nan 0.000 0.414 71 P HA 0.318 nan 4.420 nan 0.000 0.237 71 P C -0.956 176.237 177.300 -0.179 0.000 1.723 71 P CA 0.601 63.638 63.100 -0.105 0.000 0.882 71 P CB -0.628 31.050 31.700 -0.035 0.000 1.810 72 I N -0.046 120.390 120.570 -0.223 0.000 2.448 72 I HA 0.297 4.467 4.170 0.000 0.000 0.281 72 I C -0.137 175.766 176.117 -0.356 0.000 1.027 72 I CA -0.516 60.628 61.300 -0.260 0.000 1.111 72 I CB 1.379 39.274 38.000 -0.174 0.000 1.236 72 I HN 0.042 nan 8.210 nan 0.000 0.452 73 C N 5.470 124.438 119.300 -0.552 0.000 3.028 73 C HA 0.603 5.063 4.460 0.000 0.000 0.338 73 C C 0.109 174.906 174.990 -0.322 0.000 1.366 73 C CA -0.809 57.854 59.018 -0.592 0.000 1.610 73 C CB 2.074 29.147 27.740 -1.112 0.000 2.063 73 C HN 0.535 nan 8.230 nan 0.000 0.463 74 I N 1.841 122.341 120.570 -0.116 0.000 2.307 74 I HA 0.223 4.393 4.170 0.000 0.000 0.289 74 I C 0.433 176.717 176.117 0.277 0.000 1.021 74 I CA 0.526 61.866 61.300 0.067 0.000 1.224 74 I CB 0.961 38.990 38.000 0.048 0.000 1.376 74 I HN 0.551 nan 8.210 nan 0.000 0.470 75 S N 7.723 123.562 115.700 0.232 0.000 2.585 75 S HA 0.264 4.734 4.470 0.000 0.000 0.273 75 S C -2.159 172.479 174.600 0.063 0.000 1.339 75 S CA -1.034 57.231 58.200 0.109 0.000 1.028 75 S CB 0.678 63.888 63.200 0.016 0.000 0.906 75 S HN 0.399 nan 8.310 nan 0.000 0.528 76 P HA 0.122 nan 4.420 nan 0.000 0.267 76 P C -0.993 176.318 177.300 0.017 0.000 1.209 76 P CA -0.070 63.020 63.100 -0.017 0.000 0.763 76 P CB 0.163 31.771 31.700 -0.153 0.000 0.816 77 T N -0.049 114.595 114.554 0.149 0.000 2.991 77 T HA 0.643 4.993 4.350 0.000 0.000 0.303 77 T C -0.139 174.721 174.700 0.266 0.000 1.015 77 T CA -0.883 61.335 62.100 0.197 0.000 1.007 77 T CB 1.412 70.404 68.868 0.207 0.000 1.034 77 T HN 0.432 nan 8.240 nan 0.000 0.446 78 A N 2.672 125.617 122.820 0.208 0.000 2.366 78 A HA 0.668 4.988 4.320 0.000 0.000 0.249 78 A C 0.269 178.014 177.584 0.269 0.000 1.084 78 A CA -0.714 51.352 52.037 0.047 0.000 0.794 78 A CB -0.796 18.136 19.000 -0.115 0.000 1.034 78 A HN 1.230 nan 8.150 nan 0.000 0.491 79 F N -0.127 120.030 119.950 0.345 0.000 2.635 79 F HA -0.245 4.282 4.527 0.000 0.000 0.228 79 F C 1.084 177.133 175.800 0.415 0.000 1.029 79 F CA 1.145 59.328 58.000 0.305 0.000 0.907 79 F CB -1.848 37.270 39.000 0.196 0.000 0.893 79 F HN 0.841 nan 8.300 nan 0.000 0.845 80 H N -1.158 118.137 119.070 0.375 0.000 2.521 80 H HA -0.109 4.447 4.556 0.000 0.000 0.286 80 H C 1.982 177.523 175.328 0.356 0.000 1.034 80 H CA 0.702 56.950 56.048 0.334 0.000 1.278 80 H CB 0.274 30.206 29.762 0.284 0.000 1.386 80 H HN 0.504 nan 8.280 nan 0.000 0.567 81 S N 0.939 116.930 115.700 0.485 0.000 2.507 81 S HA -0.071 4.399 4.470 0.000 0.000 0.235 81 S C 2.060 176.824 174.600 0.273 0.000 0.988 81 S CA 0.556 58.977 58.200 0.369 0.000 0.944 81 S CB -0.188 63.185 63.200 0.289 0.000 0.762 81 S HN 0.498 nan 8.310 nan 0.000 0.526 82 I N -1.860 118.885 120.570 0.291 0.000 3.251 82 I HA 0.206 4.376 4.170 0.000 0.000 0.277 82 I C 1.768 178.044 176.117 0.266 0.000 1.268 82 I CA 0.695 62.131 61.300 0.225 0.000 1.449 82 I CB -0.204 37.931 38.000 0.225 0.000 1.083 82 I HN 0.171 nan 8.210 nan 0.000 0.464 83 A N 0.132 123.145 122.820 0.322 0.000 2.055 83 A HA 0.170 4.490 4.320 0.000 0.000 0.205 83 A C 0.700 178.562 177.584 0.463 0.000 1.235 83 A CA -0.022 52.228 52.037 0.357 0.000 0.822 83 A CB 0.180 19.371 19.000 0.318 0.000 0.903 83 A HN 0.664 nan 8.150 nan 0.000 0.473 84 W N -0.590 120.817 121.300 0.178 0.000 3.573 84 W HA 0.333 4.994 4.660 0.000 0.000 0.306 84 W C -3.016 173.610 176.519 0.179 0.000 1.227 84 W CA -1.355 56.084 57.345 0.156 0.000 1.212 84 W CB 1.318 30.858 29.460 0.134 0.000 1.331 84 W HN -0.021 nan 8.180 nan 0.000 0.524 85 P HA -0.214 nan 4.420 nan 0.000 0.216 85 P C 1.050 178.462 177.300 0.186 0.000 1.154 85 P CA 2.036 65.093 63.100 -0.072 0.000 0.865 85 P CB 0.320 31.853 31.700 -0.278 0.000 0.789 86 D N -1.653 118.879 120.400 0.220 0.000 2.310 86 D HA -0.003 4.637 4.640 0.000 0.000 0.212 86 D C 1.582 177.996 176.300 0.190 0.000 0.965 86 D CA 1.324 55.465 54.000 0.235 0.000 0.879 86 D CB -0.676 40.337 40.800 0.355 0.000 0.921 86 D HN 0.066 nan 8.370 nan 0.000 0.510 87 G N 0.910 109.972 108.800 0.437 0.000 2.634 87 G HA2 -0.444 3.516 3.960 0.000 0.000 0.309 87 G HA3 -0.444 3.516 3.960 0.000 0.000 0.309 87 G C 1.037 176.152 174.900 0.359 0.000 1.265 87 G CA 0.730 46.120 45.100 0.483 0.000 0.998 87 G HN 0.299 nan 8.290 nan 0.000 0.551 88 E N 0.720 121.114 120.200 0.323 0.000 2.265 88 E HA -0.002 4.348 4.350 0.000 0.000 0.196 88 E C 2.466 179.145 176.600 0.132 0.000 0.996 88 E CA 1.558 58.104 56.400 0.243 0.000 0.832 88 E CB -0.114 29.706 29.700 0.200 0.000 0.756 88 E HN 0.602 nan 8.360 nan 0.000 0.491 89 K N 0.002 120.380 120.400 -0.037 0.000 2.057 89 K HA -0.065 4.255 4.320 0.000 0.000 0.207 89 K C 2.247 178.842 176.600 -0.009 0.000 1.049 89 K CA 1.396 57.639 56.287 -0.073 0.000 0.931 89 K CB -0.127 32.234 32.500 -0.232 0.000 0.714 89 K HN -0.007 nan 8.250 nan 0.000 0.440 90 S N 0.401 116.116 115.700 0.026 0.000 2.368 90 S HA -0.111 4.360 4.470 0.000 0.000 0.224 90 S C 2.001 176.559 174.600 -0.069 0.000 1.029 90 S CA 1.621 59.817 58.200 -0.006 0.000 0.988 90 S CB -0.290 62.909 63.200 -0.002 0.000 0.838 90 S HN 0.353 nan 8.310 nan 0.000 0.462 91 T N 2.548 117.069 114.554 -0.054 0.000 2.708 91 T HA -0.078 4.272 4.350 0.000 0.000 0.266 91 T C 2.177 176.681 174.700 -0.326 0.000 1.037 91 T CA 1.294 63.261 62.100 -0.220 0.000 1.146 91 T CB -0.610 68.133 68.868 -0.208 0.000 0.865 91 T HN 0.461 nan 8.240 nan 0.000 0.435 92 A N 2.059 124.793 122.820 -0.143 0.000 1.883 92 A HA -0.192 4.128 4.320 0.000 0.000 0.217 92 A C 2.396 179.969 177.584 -0.017 0.000 1.186 92 A CA 1.672 53.733 52.037 0.041 0.000 0.624 92 A CB -0.574 18.546 19.000 0.200 0.000 0.822 92 A HN 0.445 nan 8.150 nan 0.000 0.444 93 R N -0.649 119.831 120.500 -0.034 0.000 2.081 93 R HA -0.096 4.245 4.340 0.000 0.000 0.235 93 R C 2.481 178.741 176.300 -0.067 0.000 1.131 93 R CA 1.256 57.333 56.100 -0.039 0.000 0.960 93 R CB -0.510 29.769 30.300 -0.034 0.000 0.856 93 R HN 0.528 nan 8.270 nan 0.000 0.436 94 A N 1.349 124.104 122.820 -0.108 0.000 1.898 94 A HA -0.059 4.262 4.320 0.000 0.000 0.216 94 A C 2.393 179.901 177.584 -0.127 0.000 1.181 94 A CA 1.544 53.505 52.037 -0.127 0.000 0.620 94 A CB -0.545 18.354 19.000 -0.169 0.000 0.819 94 A HN 0.385 nan 8.150 nan 0.000 0.442 95 A N -0.677 122.052 122.820 -0.151 0.000 1.902 95 A HA -0.211 4.109 4.320 0.000 0.000 0.217 95 A C 2.211 179.766 177.584 -0.049 0.000 1.181 95 A CA 1.804 53.769 52.037 -0.120 0.000 0.623 95 A CB -0.585 18.337 19.000 -0.130 0.000 0.818 95 A HN 0.678 nan 8.150 nan 0.000 0.443 96 Q N -0.403 119.382 119.800 -0.025 0.000 2.050 96 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 96 Q C 2.071 178.059 176.000 -0.020 0.000 0.980 96 Q CA 1.945 57.746 55.803 -0.003 0.000 0.840 96 Q CB -0.216 28.522 28.738 0.001 0.000 0.898 96 Q HN 0.789 nan 8.270 nan 0.000 0.424 97 E N -0.574 119.604 120.200 -0.037 0.000 2.106 97 E HA -0.160 4.190 4.350 0.000 0.000 0.192 97 E C 1.578 178.151 176.600 -0.046 0.000 0.984 97 E CA 0.956 57.332 56.400 -0.040 0.000 0.806 97 E CB -0.119 29.553 29.700 -0.046 0.000 0.750 97 E HN 0.471 nan 8.360 nan 0.000 0.458 98 A N 0.929 123.713 122.820 -0.059 0.000 2.167 98 A HA -0.095 4.225 4.320 0.000 0.000 0.214 98 A C 0.867 178.421 177.584 -0.051 0.000 1.151 98 A CA 0.721 52.719 52.037 -0.066 0.000 0.735 98 A CB -0.513 18.431 19.000 -0.093 0.000 0.802 98 A HN 0.578 nan 8.150 nan 0.000 0.467 99 N N -0.900 117.781 118.700 -0.031 0.000 2.708 99 N HA -0.175 4.565 4.740 0.000 0.000 0.255 99 N C -0.472 175.038 175.510 0.001 0.000 1.046 99 N CA 0.609 53.655 53.050 -0.006 0.000 0.715 99 N CB -1.045 37.432 38.487 -0.016 0.000 0.895 99 N HN 0.612 nan 8.380 nan 0.000 0.545 100 I N -2.604 117.960 120.570 -0.009 0.000 3.322 100 I HA 0.557 4.727 4.170 0.000 0.000 0.313 100 I C 0.109 176.187 176.117 -0.064 0.000 1.129 100 I CA -1.124 60.147 61.300 -0.048 0.000 0.963 100 I CB 1.150 39.063 38.000 -0.145 0.000 1.273 100 I HN 0.080 nan 8.210 nan 0.000 0.473 101 C N 2.314 121.448 119.300 -0.276 0.000 2.435 101 C HA 0.570 5.030 4.460 0.000 0.000 0.375 101 C C -0.725 174.036 174.990 -0.382 0.000 1.281 101 C CA -0.164 58.465 59.018 -0.648 0.000 1.963 101 C CB -0.592 26.394 27.740 -1.256 0.000 2.490 101 C HN 0.674 nan 8.230 nan 0.000 0.557 102 Y N 6.396 126.443 120.300 -0.422 0.000 2.369 102 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 102 Y C -0.577 175.250 175.900 -0.121 0.000 0.961 102 Y CA -1.006 56.975 58.100 -0.198 0.000 1.186 102 Y CB 0.883 39.280 38.460 -0.106 0.000 1.139 102 Y HN 0.494 nan 8.280 nan 0.000 0.494 103 V N 8.652 128.600 119.914 0.057 0.000 2.389 103 V HA 0.218 4.338 4.120 0.000 0.000 0.264 103 V C 0.510 176.515 176.094 -0.148 0.000 1.049 103 V CA -0.499 61.783 62.300 -0.030 0.000 0.932 103 V CB 0.298 32.130 31.823 0.016 0.000 1.011 103 V HN 0.637 nan 8.190 nan 0.000 0.475 104 I N 3.902 124.306 120.570 -0.277 0.000 2.441 104 I HA 0.178 4.348 4.170 0.000 0.000 0.287 104 I C 0.983 177.049 176.117 -0.084 0.000 1.049 104 I CA 0.386 61.532 61.300 -0.255 0.000 1.381 104 I CB 1.400 39.299 38.000 -0.169 0.000 1.409 104 I HN 0.651 nan 8.210 nan 0.000 0.523 105 S N 3.629 119.276 115.700 -0.088 0.000 2.579 105 S HA -0.005 4.465 4.470 0.000 0.000 0.275 105 S C 1.270 175.768 174.600 -0.171 0.000 1.345 105 S CA -0.236 57.875 58.200 -0.148 0.000 1.031 105 S CB 1.180 64.332 63.200 -0.081 0.000 0.892 105 S HN 0.698 nan 8.310 nan 0.000 0.529 106 S N 2.437 117.906 115.700 -0.385 0.000 2.481 106 S HA 0.052 4.522 4.470 0.000 0.000 0.231 106 S C -0.135 174.237 174.600 -0.380 0.000 0.996 106 S CA 0.598 58.529 58.200 -0.448 0.000 0.942 106 S CB -0.345 62.447 63.200 -0.679 0.000 0.768 106 S HN 0.742 nan 8.310 nan 0.000 0.520 107 Y N 1.553 121.794 120.300 -0.100 0.000 2.631 107 Y HA 0.627 5.177 4.550 0.000 0.000 0.361 107 Y C 0.430 176.033 175.900 -0.495 0.000 0.941 107 Y CA -1.377 56.537 58.100 -0.309 0.000 1.327 107 Y CB -0.498 37.645 38.460 -0.529 0.000 1.299 107 Y HN 0.203 nan 8.280 nan 0.000 0.578 108 A N -0.179 122.605 122.820 -0.061 0.000 2.332 108 A HA 0.401 4.721 4.320 0.000 0.000 0.258 108 A C 1.240 178.905 177.584 0.134 0.000 1.087 108 A CA 0.005 52.039 52.037 -0.004 0.000 0.802 108 A CB 0.557 19.587 19.000 0.050 0.000 1.042 108 A HN 0.451 nan 8.150 nan 0.000 0.489 109 S N -0.616 115.230 115.700 0.243 0.000 2.428 109 S HA 0.051 4.521 4.470 0.000 0.000 0.230 109 S C -0.130 174.459 174.600 -0.018 0.000 1.014 109 S CA 1.145 59.477 58.200 0.219 0.000 0.957 109 S CB -0.316 63.044 63.200 0.266 0.000 0.784 109 S HN 0.603 nan 8.310 nan 0.000 0.499 110 Y N 1.351 121.731 120.300 0.133 0.000 2.549 110 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 110 Y C 0.689 176.637 175.900 0.080 0.000 1.053 110 Y CA -1.541 56.622 58.100 0.106 0.000 1.105 110 Y CB 0.843 39.367 38.460 0.106 0.000 1.258 110 Y HN -0.038 nan 8.280 nan 0.000 0.478 111 S N 1.064 116.893 115.700 0.215 0.000 2.584 111 S HA 0.139 4.609 4.470 0.000 0.000 0.270 111 S C 0.984 175.649 174.600 0.108 0.000 1.346 111 S CA -0.575 57.698 58.200 0.121 0.000 1.018 111 S CB 0.399 63.653 63.200 0.090 0.000 0.899 111 S HN 0.735 nan 8.310 nan 0.000 0.542 112 L N 0.590 121.831 121.223 0.029 0.000 2.079 112 L HA -0.151 4.189 4.340 0.000 0.000 0.210 112 L C 2.664 179.577 176.870 0.073 0.000 1.081 112 L CA 1.608 56.466 54.840 0.031 0.000 0.752 112 L CB -0.807 41.175 42.059 -0.129 0.000 0.896 112 L HN 0.681 nan 8.230 nan 0.000 0.433 113 E N 0.235 120.464 120.200 0.048 0.000 2.051 113 E HA -0.206 4.145 4.350 0.000 0.000 0.192 113 E C 1.877 178.511 176.600 0.056 0.000 0.991 113 E CA 1.355 57.782 56.400 0.045 0.000 0.799 113 E CB -0.222 29.500 29.700 0.036 0.000 0.748 113 E HN 0.399 nan 8.360 nan 0.000 0.449 114 D N -0.059 120.394 120.400 0.087 0.000 2.144 114 D HA -0.102 4.538 4.640 0.000 0.000 0.200 114 D C 2.020 178.354 176.300 0.056 0.000 0.978 114 D CA 0.760 54.814 54.000 0.091 0.000 0.833 114 D CB -0.128 40.778 40.800 0.177 0.000 0.961 114 D HN 0.215 nan 8.370 nan 0.000 0.470 115 I N 0.456 121.074 120.570 0.081 0.000 2.163 115 I HA -0.211 3.959 4.170 0.000 0.000 0.240 115 I C 2.459 178.602 176.117 0.043 0.000 1.081 115 I CA 0.615 61.958 61.300 0.073 0.000 1.353 115 I CB -0.228 37.848 38.000 0.128 0.000 1.054 115 I HN -0.132 nan 8.210 nan 0.000 0.407 116 V N 1.193 121.120 119.914 0.021 0.000 2.407 116 V HA -0.297 3.823 4.120 0.000 0.000 0.248 116 V C 2.715 178.797 176.094 -0.020 0.000 1.055 116 V CA 1.958 64.235 62.300 -0.038 0.000 1.049 116 V CB -0.987 30.793 31.823 -0.072 0.000 0.662 116 V HN 0.501 nan 8.190 nan 0.000 0.455 117 A N -0.026 122.795 122.820 0.001 0.000 1.933 117 A HA -0.105 4.215 4.320 0.000 0.000 0.218 117 A C 2.391 179.975 177.584 0.000 0.000 1.175 117 A CA 1.933 53.972 52.037 0.002 0.000 0.628 117 A CB -0.657 18.352 19.000 0.014 0.000 0.814 117 A HN 0.581 nan 8.150 nan 0.000 0.444 118 A N -1.162 121.658 122.820 0.000 0.000 2.015 118 A HA 0.417 4.737 4.320 0.000 0.000 0.219 118 A C 1.306 178.889 177.584 -0.001 0.000 1.163 118 A CA 1.532 53.566 52.037 -0.004 0.000 0.646 118 A CB -0.383 18.608 19.000 -0.015 0.000 0.806 118 A HN 1.427 nan 8.150 nan 0.000 0.448 119 A N -1.123 121.698 122.820 0.001 0.000 3.156 119 A HA 0.593 4.913 4.320 0.000 0.000 0.311 119 A C -1.795 175.780 177.584 -0.014 0.000 1.129 119 A CA -0.773 51.264 52.037 -0.000 0.000 0.809 119 A CB 0.397 19.405 19.000 0.014 0.000 1.257 119 A HN 0.061 nan 8.150 nan 0.000 0.491 120 P HA -0.198 nan 4.420 nan 0.000 0.216 120 P C 0.925 178.206 177.300 -0.031 0.000 1.154 120 P CA 1.617 64.700 63.100 -0.029 0.000 0.865 120 P CB 0.386 32.075 31.700 -0.019 0.000 0.789 121 E N -1.105 119.085 120.200 -0.017 0.000 2.489 121 E HA 0.150 4.500 4.350 0.000 0.000 0.193 121 E C 1.164 177.770 176.600 0.010 0.000 1.057 121 E CA -0.012 56.383 56.400 -0.009 0.000 0.866 121 E CB -0.836 28.860 29.700 -0.008 0.000 0.916 121 E HN 0.133 nan 8.360 nan 0.000 0.500 122 G N 0.773 109.579 108.800 0.011 0.000 2.353 122 G HA2 0.007 3.967 3.960 0.000 0.000 0.239 122 G HA3 0.007 3.967 3.960 0.000 0.000 0.239 122 G C -0.649 174.311 174.900 0.099 0.000 1.295 122 G CA -0.432 44.697 45.100 0.048 0.000 0.884 122 G HN 0.284 nan 8.290 nan 0.000 0.537 123 F N 4.261 124.182 119.950 -0.048 0.000 2.445 123 F HA 0.532 5.059 4.527 0.000 0.000 0.359 123 F C 0.888 176.657 175.800 -0.052 0.000 1.101 123 F CA -1.176 56.797 58.000 -0.045 0.000 1.177 123 F CB 0.519 39.487 39.000 -0.053 0.000 1.110 123 F HN 0.592 nan 8.300 nan 0.000 0.522 124 R N 4.791 125.223 120.500 -0.114 0.000 2.643 124 R HA 0.438 4.778 4.340 0.000 0.000 0.269 124 R C -2.223 174.173 176.300 0.161 0.000 1.037 124 R CA -0.967 54.994 56.100 -0.232 0.000 0.894 124 R CB 1.148 31.297 30.300 -0.252 0.000 1.238 124 R HN 0.475 nan 8.270 nan 0.000 0.459 125 W N 1.404 122.668 121.300 -0.061 0.000 2.655 125 W HA 0.577 5.237 4.660 0.000 0.000 0.358 125 W C -0.875 175.788 176.519 0.240 0.000 1.100 125 W CA -1.425 55.977 57.345 0.094 0.000 1.195 125 W CB 1.216 30.634 29.460 -0.070 0.000 1.403 125 W HN 0.450 nan 8.180 nan 0.000 0.589 126 F N 2.711 122.727 119.950 0.109 0.000 2.507 126 F HA 0.285 4.812 4.527 0.000 0.000 0.328 126 F C -0.158 175.484 175.800 -0.264 0.000 1.136 126 F CA -1.204 56.638 58.000 -0.264 0.000 0.930 126 F CB 1.316 39.859 39.000 -0.762 0.000 1.166 126 F HN 0.143 nan 8.300 nan 0.000 0.436 127 Q N 6.954 126.308 119.800 -0.743 0.000 2.349 127 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 127 Q C -2.017 173.198 176.000 -1.308 0.000 0.980 127 Q CA -0.598 54.713 55.803 -0.820 0.000 0.924 127 Q CB 1.311 29.704 28.738 -0.576 0.000 1.209 127 Q HN 0.784 nan 8.270 nan 0.000 0.445 128 L N 5.830 126.362 121.223 -1.151 0.000 2.325 128 L HA 0.383 4.723 4.340 0.000 0.000 0.281 128 L C -1.694 174.768 176.870 -0.680 0.000 1.004 128 L CA -0.530 53.713 54.840 -0.995 0.000 0.823 128 L CB 1.167 42.753 42.059 -0.788 0.000 1.236 128 L HN 0.497 nan 8.230 nan 0.000 0.415 129 Y N 5.297 125.301 120.300 -0.493 0.000 2.486 129 Y HA 0.291 4.841 4.550 0.000 0.000 0.348 129 Y C 0.596 176.307 175.900 -0.316 0.000 1.000 129 Y CA -0.324 57.542 58.100 -0.391 0.000 1.253 129 Y CB 1.097 39.357 38.460 -0.332 0.000 1.140 129 Y HN 0.590 nan 8.280 nan 0.000 0.526 130 M N 4.556 123.981 119.600 -0.292 0.000 2.245 130 M HA 0.103 4.583 4.480 0.000 0.000 0.344 130 M C -0.381 175.802 176.300 -0.196 0.000 1.170 130 M CA 0.620 55.729 55.300 -0.319 0.000 1.135 130 M CB 0.217 32.429 32.600 -0.647 0.000 1.574 130 M HN 0.505 nan 8.290 nan 0.000 0.452 131 K N 1.126 121.412 120.400 -0.190 0.000 2.279 131 K HA 0.491 4.811 4.320 0.000 0.000 0.238 131 K C 0.921 177.362 176.600 -0.265 0.000 1.084 131 K CA -0.811 55.343 56.287 -0.221 0.000 0.885 131 K CB 1.329 33.610 32.500 -0.365 0.000 1.319 131 K HN 0.584 nan 8.250 nan 0.000 0.494 132 S N 0.727 116.306 115.700 -0.202 0.000 2.348 132 S HA -0.152 4.318 4.470 0.000 0.000 0.221 132 S C 0.509 175.005 174.600 -0.173 0.000 1.033 132 S CA 1.242 59.352 58.200 -0.149 0.000 1.010 132 S CB -0.211 62.944 63.200 -0.074 0.000 0.891 132 S HN 0.592 nan 8.310 nan 0.000 0.442 133 D N 0.085 120.412 120.400 -0.121 0.000 2.349 133 D HA 0.019 4.659 4.640 0.000 0.000 0.266 133 D C -0.430 175.863 176.300 -0.012 0.000 1.293 133 D CA -0.156 53.840 54.000 -0.007 0.000 0.926 133 D CB 0.025 40.853 40.800 0.046 0.000 1.090 133 D HN 0.326 nan 8.370 nan 0.000 0.502 134 W N 2.597 123.965 121.300 0.113 0.000 3.216 134 W HA 0.012 4.672 4.660 0.000 0.000 0.247 134 W C 1.328 177.904 176.519 0.095 0.000 1.326 134 W CA -0.290 57.120 57.345 0.108 0.000 1.564 134 W CB 0.473 29.981 29.460 0.080 0.000 1.113 134 W HN 0.418 nan 8.180 nan 0.000 0.722 135 D N -1.319 119.225 120.400 0.241 0.000 2.490 135 D HA -0.082 4.558 4.640 0.000 0.000 0.244 135 D C 1.774 178.157 176.300 0.139 0.000 0.979 135 D CA 0.508 54.614 54.000 0.177 0.000 0.924 135 D CB -0.618 40.269 40.800 0.146 0.000 1.075 135 D HN 0.133 nan 8.370 nan 0.000 0.488 136 F N 2.649 122.603 119.950 0.007 0.000 2.126 136 F HA -0.146 4.381 4.527 0.000 0.000 0.299 136 F C 1.756 177.535 175.800 -0.034 0.000 1.096 136 F CA 1.556 59.544 58.000 -0.019 0.000 1.255 136 F CB -0.445 38.529 39.000 -0.043 0.000 0.997 136 F HN -0.128 nan 8.300 nan 0.000 0.479 137 N N 0.700 119.447 118.700 0.078 0.000 2.025 137 N HA -0.267 4.473 4.740 0.000 0.000 0.194 137 N C 1.845 177.310 175.510 -0.075 0.000 1.044 137 N CA 1.826 54.832 53.050 -0.074 0.000 0.851 137 N CB -0.349 38.024 38.487 -0.190 0.000 1.036 137 N HN 0.433 nan 8.380 nan 0.000 0.422 138 K N 1.080 121.519 120.400 0.065 0.000 2.211 138 K HA -0.134 4.186 4.320 0.000 0.000 0.203 138 K C 1.690 178.276 176.600 -0.023 0.000 1.050 138 K CA 1.226 57.557 56.287 0.073 0.000 0.945 138 K CB -0.041 32.545 32.500 0.144 0.000 0.732 138 K HN 0.267 nan 8.250 nan 0.000 0.451 139 Q N -0.224 119.524 119.800 -0.087 0.000 2.187 139 Q HA 0.066 4.407 4.340 0.000 0.000 0.199 139 Q C 2.129 178.005 176.000 -0.206 0.000 0.957 139 Q CA 0.921 56.651 55.803 -0.122 0.000 0.857 139 Q CB 0.067 28.738 28.738 -0.111 0.000 0.929 139 Q HN 0.327 nan 8.270 nan 0.000 0.453 140 M N -0.222 119.170 119.600 -0.346 0.000 2.200 140 M HA -0.107 4.373 4.480 0.000 0.000 0.265 140 M C 2.164 178.358 176.300 -0.178 0.000 1.066 140 M CA 1.049 56.139 55.300 -0.350 0.000 1.127 140 M CB -0.384 31.902 32.600 -0.522 0.000 1.379 140 M HN 0.095 nan 8.290 nan 0.000 0.420 141 V N 0.344 120.190 119.914 -0.114 0.000 2.307 141 V HA -0.272 3.848 4.120 0.000 0.000 0.245 141 V C 2.310 178.379 176.094 -0.041 0.000 1.045 141 V CA 1.582 63.857 62.300 -0.042 0.000 1.024 141 V CB -0.737 31.087 31.823 0.001 0.000 0.651 141 V HN 0.511 nan 8.190 nan 0.000 0.449 142 Q N -0.437 119.338 119.800 -0.043 0.000 2.119 142 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 142 Q C 2.462 178.436 176.000 -0.043 0.000 0.972 142 Q CA 1.537 57.324 55.803 -0.027 0.000 0.847 142 Q CB -0.258 28.468 28.738 -0.020 0.000 0.903 142 Q HN 0.529 nan 8.270 nan 0.000 0.433 143 R N 0.436 120.883 120.500 -0.088 0.000 2.092 143 R HA -0.120 4.221 4.340 0.000 0.000 0.231 143 R C 2.083 178.316 176.300 -0.112 0.000 1.119 143 R CA 1.142 57.178 56.100 -0.105 0.000 0.970 143 R CB -0.137 30.066 30.300 -0.161 0.000 0.864 143 R HN 0.227 nan 8.270 nan 0.000 0.440 144 A N 0.965 123.683 122.820 -0.171 0.000 1.873 144 A HA -0.152 4.168 4.320 0.000 0.000 0.215 144 A C 1.897 179.545 177.584 0.106 0.000 1.186 144 A CA 1.442 53.365 52.037 -0.189 0.000 0.616 144 A CB -0.422 18.402 19.000 -0.292 0.000 0.823 144 A HN 0.465 nan 8.150 nan 0.000 0.442 145 E N -0.210 120.024 120.200 0.057 0.000 2.085 145 E HA -0.155 4.195 4.350 0.000 0.000 0.194 145 E C 2.276 178.920 176.600 0.074 0.000 0.994 145 E CA 1.072 57.520 56.400 0.081 0.000 0.801 145 E CB -0.297 29.430 29.700 0.045 0.000 0.743 145 E HN 0.614 nan 8.360 nan 0.000 0.453 146 A N 0.860 123.707 122.820 0.045 0.000 1.933 146 A HA -0.140 4.181 4.320 0.000 0.000 0.218 146 A C 2.058 179.667 177.584 0.043 0.000 1.175 146 A CA 1.037 53.093 52.037 0.031 0.000 0.628 146 A CB -0.461 18.545 19.000 0.010 0.000 0.814 146 A HN 0.165 nan 8.150 nan 0.000 0.444 147 L N -1.380 119.894 121.223 0.085 0.000 2.599 147 L HA 0.159 4.500 4.340 0.000 0.000 0.230 147 L C 1.668 178.530 176.870 -0.014 0.000 1.141 147 L CA 0.569 55.457 54.840 0.079 0.000 0.877 147 L CB -0.130 42.052 42.059 0.205 0.000 1.009 147 L HN 0.617 nan 8.230 nan 0.000 0.447 148 G N -0.852 107.969 108.800 0.035 0.000 2.176 148 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 148 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 148 G C 0.139 175.012 174.900 -0.045 0.000 0.986 148 G CA -0.605 44.476 45.100 -0.031 0.000 0.643 148 G HN 0.128 nan 8.290 nan 0.000 0.522 149 F N 1.076 121.045 119.950 0.032 0.000 2.529 149 F HA 0.387 4.914 4.527 0.000 0.000 0.365 149 F C 1.738 177.614 175.800 0.127 0.000 1.102 149 F CA 0.445 58.495 58.000 0.085 0.000 1.271 149 F CB 0.797 39.825 39.000 0.046 0.000 1.120 149 F HN -0.071 nan 8.300 nan 0.000 0.579 150 K N 2.066 122.689 120.400 0.372 0.000 2.387 150 K HA 0.543 4.863 4.320 0.000 0.000 0.198 150 K C -0.178 176.487 176.600 0.109 0.000 1.022 150 K CA 0.092 56.566 56.287 0.312 0.000 1.128 150 K CB 0.359 33.166 32.500 0.512 0.000 0.853 150 K HN 0.633 nan 8.250 nan 0.000 0.523 151 A N 0.796 123.592 122.820 -0.040 0.000 2.599 151 A HA 0.494 4.815 4.320 0.000 0.000 0.294 151 A C -2.204 175.221 177.584 -0.265 0.000 1.055 151 A CA -0.802 50.986 52.037 -0.416 0.000 0.683 151 A CB 1.042 19.229 19.000 -1.355 0.000 1.278 151 A HN 0.065 nan 8.150 nan 0.000 0.412 152 L N 1.361 122.422 121.223 -0.272 0.000 2.305 152 L HA 0.643 4.983 4.340 0.000 0.000 0.284 152 L C -0.655 176.047 176.870 -0.280 0.000 1.013 152 L CA -0.353 54.362 54.840 -0.208 0.000 0.819 152 L CB 1.724 43.698 42.059 -0.143 0.000 1.227 152 L HN 0.519 nan 8.230 nan 0.000 0.417 153 V N 5.813 125.549 119.914 -0.297 0.000 2.370 153 V HA 0.440 4.560 4.120 0.000 0.000 0.279 153 V C -0.107 175.764 176.094 -0.372 0.000 1.029 153 V CA -0.561 61.564 62.300 -0.290 0.000 0.870 153 V CB 1.567 33.252 31.823 -0.229 0.000 0.984 153 V HN 0.402 nan 8.190 nan 0.000 0.451 154 I N 4.062 124.447 120.570 -0.308 0.000 2.354 154 I HA 0.283 4.453 4.170 0.000 0.000 0.286 154 I C 0.503 176.434 176.117 -0.310 0.000 1.007 154 I CA -0.059 61.025 61.300 -0.360 0.000 1.167 154 I CB 1.410 39.242 38.000 -0.280 0.000 1.320 154 I HN 0.493 nan 8.210 nan 0.000 0.458 155 T N 7.334 121.653 114.554 -0.392 0.000 2.729 155 T HA 0.321 4.672 4.350 0.000 0.000 0.296 155 T C 1.607 176.225 174.700 -0.136 0.000 0.928 155 T CA -0.209 61.741 62.100 -0.250 0.000 1.045 155 T CB 0.712 69.396 68.868 -0.306 0.000 0.902 155 T HN 0.590 nan 8.240 nan 0.000 0.500 156 I N 0.555 121.077 120.570 -0.081 0.000 3.968 156 I HA 0.224 4.394 4.170 0.000 0.000 0.328 156 I C 0.909 177.020 176.117 -0.010 0.000 1.290 156 I CA -0.123 61.139 61.300 -0.063 0.000 1.163 156 I CB 0.034 37.952 38.000 -0.136 0.000 1.024 156 I HN 0.361 nan 8.210 nan 0.000 0.413 157 D N 0.341 120.764 120.400 0.038 0.000 2.395 157 D HA 0.040 4.680 4.640 0.000 0.000 0.226 157 D C 0.356 176.657 176.300 0.002 0.000 1.146 157 D CA 0.020 54.042 54.000 0.036 0.000 0.830 157 D CB -0.066 40.776 40.800 0.070 0.000 0.958 157 D HN 0.162 nan 8.370 nan 0.000 0.501 158 T N 1.528 116.103 114.554 0.034 0.000 3.584 158 T HA 0.194 4.544 4.350 0.000 0.000 0.259 158 T C -1.691 173.001 174.700 -0.012 0.000 1.009 158 T CA -0.793 61.301 62.100 -0.009 0.000 1.103 158 T CB 1.329 70.238 68.868 0.069 0.000 1.099 158 T HN 0.093 nan 8.240 nan 0.000 0.539 159 P HA 0.070 nan 4.420 nan 0.000 0.220 159 P C 0.504 177.779 177.300 -0.042 0.000 1.148 159 P CA 0.698 63.791 63.100 -0.012 0.000 0.803 159 P CB 0.695 32.394 31.700 -0.003 0.000 0.782 160 V N -0.786 119.095 119.914 -0.055 0.000 3.147 160 V HA 0.308 4.428 4.120 0.000 0.000 0.306 160 V C -0.856 175.188 176.094 -0.084 0.000 1.209 160 V CA -1.420 60.841 62.300 -0.066 0.000 1.023 160 V CB 2.353 34.148 31.823 -0.046 0.000 1.059 160 V HN -0.213 nan 8.190 nan 0.000 0.435 161 L N 3.794 124.966 121.223 -0.085 0.000 2.426 161 L HA 0.457 4.797 4.340 0.000 0.000 0.271 161 L C 1.225 178.052 176.870 -0.071 0.000 1.169 161 L CA 0.534 55.322 54.840 -0.086 0.000 0.836 161 L CB 0.833 42.854 42.059 -0.064 0.000 1.112 161 L HN 0.867 nan 8.230 nan 0.000 0.465 162 G N 1.363 110.112 108.800 -0.085 0.000 2.594 162 G HA2 -0.069 3.891 3.960 0.000 0.000 0.243 162 G HA3 -0.069 3.891 3.960 0.000 0.000 0.243 162 G C -0.047 174.832 174.900 -0.034 0.000 1.229 162 G CA -0.434 44.628 45.100 -0.062 0.000 0.843 162 G HN 0.807 nan 8.290 nan 0.000 0.578 163 N N 0.644 119.329 118.700 -0.024 0.000 2.555 163 N HA 0.098 4.839 4.740 0.000 0.000 0.244 163 N C -0.296 175.207 175.510 -0.012 0.000 1.114 163 N CA -0.286 52.755 53.050 -0.015 0.000 0.963 163 N CB 0.144 38.624 38.487 -0.011 0.000 1.276 163 N HN 0.309 nan 8.380 nan 0.000 0.510 164 R N 2.991 123.487 120.500 -0.007 0.000 2.287 164 R HA 0.195 4.535 4.340 0.000 0.000 0.327 164 R C 1.248 177.548 176.300 -0.001 0.000 1.109 164 R CA -0.388 55.706 56.100 -0.010 0.000 1.013 164 R CB 0.855 31.154 30.300 -0.001 0.000 1.126 164 R HN 0.465 nan 8.270 nan 0.000 0.503 165 R N 1.455 121.951 120.500 -0.006 0.000 2.113 165 R HA -0.232 4.109 4.340 0.000 0.000 0.244 165 R C 1.669 177.973 176.300 0.007 0.000 1.142 165 R CA 1.711 57.811 56.100 -0.000 0.000 0.953 165 R CB -0.133 30.167 30.300 -0.001 0.000 0.860 165 R HN 0.454 nan 8.270 nan 0.000 0.438 166 R N 0.550 121.052 120.500 0.004 0.000 2.080 166 R HA -0.149 4.191 4.340 0.000 0.000 0.236 166 R C 1.893 178.213 176.300 0.034 0.000 1.137 166 R CA 1.816 57.927 56.100 0.018 0.000 0.943 166 R CB -0.380 29.928 30.300 0.012 0.000 0.846 166 R HN 0.257 nan 8.270 nan 0.000 0.431 167 D N 0.499 120.926 120.400 0.044 0.000 2.104 167 D HA -0.153 4.487 4.640 0.000 0.000 0.194 167 D C 1.759 178.077 176.300 0.030 0.000 0.994 167 D CA 1.318 55.355 54.000 0.061 0.000 0.830 167 D CB -0.124 40.734 40.800 0.096 0.000 0.959 167 D HN 0.208 nan 8.370 nan 0.000 0.452 168 K N 0.317 120.729 120.400 0.019 0.000 2.032 168 K HA -0.063 4.258 4.320 0.000 0.000 0.209 168 K C 2.251 178.855 176.600 0.007 0.000 1.048 168 K CA 0.824 57.115 56.287 0.007 0.000 0.927 168 K CB -0.059 32.443 32.500 0.003 0.000 0.712 168 K HN 0.052 nan 8.250 nan 0.000 0.441 169 R N 0.654 121.161 120.500 0.011 0.000 2.152 169 R HA -0.041 4.299 4.340 0.000 0.000 0.232 169 R C 1.244 177.552 176.300 0.013 0.000 1.117 169 R CA 0.949 57.056 56.100 0.011 0.000 0.981 169 R CB -0.093 30.216 30.300 0.015 0.000 0.870 169 R HN 0.219 nan 8.270 nan 0.000 0.451 170 N N 1.027 119.738 118.700 0.018 0.000 2.322 170 N HA -0.036 4.704 4.740 0.000 0.000 0.194 170 N C -0.235 175.277 175.510 0.003 0.000 1.126 170 N CA 0.235 53.295 53.050 0.017 0.000 0.845 170 N CB 0.461 38.967 38.487 0.033 0.000 0.976 170 N HN 0.190 nan 8.380 nan 0.000 0.475 171 Q N 0.385 120.184 119.800 -0.002 0.000 2.461 171 Q HA -0.234 4.106 4.340 0.000 0.000 0.264 171 Q C -0.068 175.916 176.000 -0.027 0.000 1.085 171 Q CA 0.427 56.222 55.803 -0.014 0.000 1.006 171 Q CB -2.056 26.672 28.738 -0.016 0.000 1.437 171 Q HN 0.396 nan 8.270 nan 0.000 0.514 172 L N -2.053 119.155 121.223 -0.025 0.000 7.540 172 L HA -0.441 3.899 4.340 0.000 0.000 0.063 172 L C 0.959 177.785 176.870 -0.074 0.000 1.331 172 L CA 1.513 56.320 54.840 -0.056 0.000 1.527 172 L CB -1.136 40.880 42.059 -0.072 0.000 2.835 172 L HN 0.752 nan 8.230 nan 0.000 1.154 173 N N -2.008 116.624 118.700 -0.113 0.000 3.120 173 N HA -0.143 4.597 4.740 0.000 0.000 0.222 173 N C -0.488 174.925 175.510 -0.161 0.000 0.986 173 N CA 0.699 53.679 53.050 -0.118 0.000 0.993 173 N CB -1.475 36.965 38.487 -0.078 0.000 1.068 173 N HN 0.577 nan 8.380 nan 0.000 0.535 174 L N 2.102 123.184 121.223 -0.235 0.000 2.988 174 L HA -0.080 4.260 4.340 0.000 0.000 0.296 174 L C -0.230 176.472 176.870 -0.279 0.000 0.991 174 L CA 1.421 56.064 54.840 -0.328 0.000 1.048 174 L CB -0.134 41.589 42.059 -0.560 0.000 1.543 174 L HN 0.104 nan 8.230 nan 0.000 0.431 175 E N 4.831 124.922 120.200 -0.182 0.000 2.101 175 E HA 0.490 4.841 4.350 0.000 0.000 0.260 175 E C 0.233 176.775 176.600 -0.096 0.000 0.897 175 E CA -0.151 56.167 56.400 -0.135 0.000 0.744 175 E CB 1.210 30.856 29.700 -0.090 0.000 1.140 175 E HN 0.635 nan 8.360 nan 0.000 0.419 182 D N -0.689 119.499 120.400 -0.354 0.000 2.662 182 D HA 0.167 4.807 4.640 0.000 0.000 0.132 182 D C 0.243 176.492 176.300 -0.086 0.000 1.465 182 D CA 0.159 54.042 54.000 -0.195 0.000 1.524 182 D CB 0.025 40.702 40.800 -0.205 0.000 1.871 182 D HN 0.486 nan 8.370 nan 0.000 0.213 183 L N 2.894 124.089 121.223 -0.046 0.000 2.865 183 L HA 0.099 4.439 4.340 0.000 0.000 0.283 183 L C 1.169 178.087 176.870 0.082 0.000 1.101 183 L CA -0.021 54.846 54.840 0.045 0.000 1.061 183 L CB -1.308 40.808 42.059 0.096 0.000 1.437 183 L HN 0.190 nan 8.230 nan 0.000 0.460 184 R N 3.425 123.946 120.500 0.035 0.000 2.705 184 R HA 0.364 4.704 4.340 0.000 0.000 0.264 184 R C 0.586 176.908 176.300 0.037 0.000 0.988 184 R CA 0.396 56.496 56.100 -0.001 0.000 1.103 184 R CB -0.260 30.025 30.300 -0.025 0.000 0.950 184 R HN 0.795 nan 8.270 nan 0.000 0.427 185 A N 2.386 125.132 122.820 -0.123 0.000 2.347 185 A HA 0.482 4.802 4.320 0.000 0.000 0.287 185 A C 0.531 178.035 177.584 -0.133 0.000 1.199 185 A CA -0.482 51.403 52.037 -0.253 0.000 0.851 185 A CB 0.177 18.722 19.000 -0.759 0.000 1.118 185 A HN 0.839 nan 8.150 nan 0.000 0.525 186 L N 2.488 123.690 121.223 -0.035 0.000 2.601 186 L HA 0.022 4.362 4.340 0.000 0.000 0.277 186 L C 1.866 178.656 176.870 -0.134 0.000 1.219 186 L CA 0.360 55.146 54.840 -0.089 0.000 0.915 186 L CB 0.526 42.499 42.059 -0.143 0.000 1.160 186 L HN 0.951 nan 8.230 nan 0.000 0.494 187 K N 2.917 123.249 120.400 -0.113 0.000 2.616 187 K HA 0.304 4.624 4.320 0.000 0.000 0.192 187 K C 0.501 177.037 176.600 -0.107 0.000 1.031 187 K CA 1.582 57.801 56.287 -0.113 0.000 1.004 187 K CB -0.749 31.698 32.500 -0.089 0.000 0.810 187 K HN 0.890 nan 8.250 nan 0.000 0.497 203 S N 0.850 116.586 115.700 0.060 0.000 2.780 203 S HA 0.308 4.778 4.470 0.000 0.000 0.248 203 S C -0.082 174.570 174.600 0.086 0.000 1.036 203 S CA -0.180 58.055 58.200 0.058 0.000 1.061 203 S CB -0.404 62.823 63.200 0.044 0.000 1.037 203 S HN 1.032 nan 8.310 nan 0.000 0.584 204 F N 3.766 123.694 119.950 -0.037 0.000 2.612 204 F HA 0.284 4.811 4.527 0.000 0.000 0.389 204 F C 0.524 176.273 175.800 -0.085 0.000 1.055 204 F CA -0.125 57.849 58.000 -0.043 0.000 1.232 204 F CB 0.017 38.973 39.000 -0.073 0.000 1.044 204 F HN 0.425 nan 8.300 nan 0.000 0.560 205 C N 3.675 122.636 119.300 -0.566 0.000 3.161 205 C HA 0.452 4.912 4.460 0.000 0.000 0.330 205 C C 1.147 175.791 174.990 -0.577 0.000 1.396 205 C CA -1.287 57.472 59.018 -0.432 0.000 1.536 205 C CB 0.354 28.000 27.740 -0.158 0.000 1.978 205 C HN 1.016 nan 8.230 nan 0.000 0.454 206 W N 0.812 121.930 121.300 -0.304 0.000 2.321 206 W HA -0.106 4.554 4.660 0.000 0.000 0.306 206 W C 2.249 178.573 176.519 -0.325 0.000 1.217 206 W CA 1.883 58.987 57.345 -0.402 0.000 1.257 206 W CB -0.465 28.769 29.460 -0.377 0.000 1.145 206 W HN 0.687 nan 8.180 nan 0.000 0.509 207 N N 0.219 118.947 118.700 0.048 0.000 2.223 207 N HA -0.153 4.587 4.740 0.000 0.000 0.185 207 N C 0.940 176.421 175.510 -0.050 0.000 1.016 207 N CA 1.644 54.727 53.050 0.054 0.000 0.863 207 N CB -0.715 37.794 38.487 0.037 0.000 0.983 207 N HN 0.188 nan 8.380 nan 0.000 0.429 208 D N 0.823 121.094 120.400 -0.215 0.000 2.263 208 D HA -0.059 4.581 4.640 0.000 0.000 0.208 208 D C 2.076 178.369 176.300 -0.012 0.000 0.971 208 D CA 0.182 54.084 54.000 -0.164 0.000 0.867 208 D CB -0.103 40.394 40.800 -0.505 0.000 0.929 208 D HN 0.273 nan 8.370 nan 0.000 0.492 209 L N 0.465 121.640 121.223 -0.080 0.000 2.005 209 L HA -0.160 4.180 4.340 0.000 0.000 0.207 209 L C 2.356 179.324 176.870 0.163 0.000 1.072 209 L CA 0.970 55.901 54.840 0.152 0.000 0.744 209 L CB -0.321 41.812 42.059 0.123 0.000 0.895 209 L HN -0.036 nan 8.230 nan 0.000 0.433 210 S N 0.080 115.873 115.700 0.154 0.000 2.407 210 S HA -0.231 4.239 4.470 0.000 0.000 0.235 210 S C 1.729 176.343 174.600 0.024 0.000 1.036 210 S CA 1.483 59.754 58.200 0.118 0.000 1.013 210 S CB -0.358 62.912 63.200 0.115 0.000 0.820 210 S HN 0.247 nan 8.310 nan 0.000 0.476 211 L N 1.230 122.430 121.223 -0.039 0.000 2.095 211 L HA 0.203 4.543 4.340 0.000 0.000 0.204 211 L C 1.958 178.752 176.870 -0.127 0.000 1.080 211 L CA 1.284 55.998 54.840 -0.210 0.000 0.759 211 L CB -0.528 41.227 42.059 -0.507 0.000 0.914 211 L HN 0.297 nan 8.230 nan 0.000 0.439 212 L N -0.975 120.331 121.223 0.138 0.000 2.027 212 L HA -0.247 4.093 4.340 0.000 0.000 0.206 212 L C 2.454 179.423 176.870 0.166 0.000 1.074 212 L CA 1.544 56.582 54.840 0.331 0.000 0.745 212 L CB -0.263 42.077 42.059 0.468 0.000 0.898 212 L HN 0.432 nan 8.230 nan 0.000 0.433 213 Q N -0.332 119.546 119.800 0.131 0.000 2.181 213 Q HA -0.204 4.136 4.340 0.000 0.000 0.205 213 Q C 2.107 178.139 176.000 0.052 0.000 0.980 213 Q CA 1.963 57.819 55.803 0.088 0.000 0.862 213 Q CB -0.128 28.666 28.738 0.094 0.000 0.905 213 Q HN 0.674 nan 8.270 nan 0.000 0.429 214 S N 0.188 115.904 115.700 0.028 0.000 2.561 214 S HA -0.023 4.447 4.470 0.000 0.000 0.225 214 S C 1.601 176.204 174.600 0.005 0.000 0.977 214 S CA 0.500 58.700 58.200 0.000 0.000 0.926 214 S CB -0.341 62.837 63.200 -0.036 0.000 0.769 214 S HN 0.554 nan 8.310 nan 0.000 0.533 215 I N -2.342 118.247 120.570 0.032 0.000 4.154 215 I HA 0.442 4.612 4.170 0.000 0.000 0.334 215 I C 0.133 176.284 176.117 0.058 0.000 1.371 215 I CA -0.373 60.956 61.300 0.047 0.000 1.110 215 I CB 0.882 38.931 38.000 0.081 0.000 1.085 215 I HN 0.155 nan 8.210 nan 0.000 0.398 216 T N 0.778 115.363 114.554 0.053 0.000 2.894 216 T HA 0.472 4.822 4.350 0.000 0.000 0.309 216 T C 0.358 175.077 174.700 0.032 0.000 1.208 216 T CA -0.559 61.567 62.100 0.043 0.000 1.016 216 T CB 1.807 70.703 68.868 0.045 0.000 1.192 216 T HN 0.466 nan 8.240 nan 0.000 0.491 217 R N 2.761 123.277 120.500 0.027 0.000 2.237 217 R HA 0.432 4.772 4.340 0.000 0.000 0.195 217 R C 0.725 177.036 176.300 0.017 0.000 0.956 217 R CA 0.030 56.143 56.100 0.022 0.000 1.029 217 R CB -0.725 29.589 30.300 0.022 0.000 0.972 217 R HN 0.442 nan 8.270 nan 0.000 0.493 218 L N 3.891 125.123 121.223 0.015 0.000 2.543 218 L HA 0.116 4.456 4.340 0.000 0.000 0.285 218 L C -1.717 175.134 176.870 -0.031 0.000 1.236 218 L CA -1.631 53.208 54.840 -0.002 0.000 0.871 218 L CB -0.044 42.014 42.059 -0.001 0.000 1.121 218 L HN 0.091 nan 8.230 nan 0.000 0.501 219 P HA 0.126 nan 4.420 nan 0.000 0.268 219 P C -0.676 176.536 177.300 -0.148 0.000 1.205 219 P CA 0.138 63.188 63.100 -0.084 0.000 0.771 219 P CB 0.815 32.462 31.700 -0.089 0.000 0.858 220 I N 3.476 123.987 120.570 -0.099 0.000 2.354 220 I HA 0.291 4.461 4.170 0.000 0.000 0.292 220 I C 0.123 176.173 176.117 -0.113 0.000 0.989 220 I CA -0.876 60.358 61.300 -0.110 0.000 1.188 220 I CB 1.153 39.136 38.000 -0.028 0.000 1.342 220 I HN 0.132 nan 8.210 nan 0.000 0.457 221 I N 7.328 127.793 120.570 -0.175 0.000 2.362 221 I HA 0.263 4.433 4.170 0.000 0.000 0.289 221 I C -0.530 175.541 176.117 -0.077 0.000 0.994 221 I CA -0.408 60.829 61.300 -0.105 0.000 1.158 221 I CB 1.351 39.258 38.000 -0.155 0.000 1.315 221 I HN 0.261 nan 8.210 nan 0.000 0.451 222 L N 6.857 128.070 121.223 -0.018 0.000 2.281 222 L HA 0.393 4.733 4.340 0.000 0.000 0.285 222 L C 0.190 177.046 176.870 -0.024 0.000 1.074 222 L CA -0.155 54.667 54.840 -0.030 0.000 0.817 222 L CB 0.503 42.576 42.059 0.024 0.000 1.168 222 L HN 0.499 nan 8.230 nan 0.000 0.434 223 K N 2.180 122.536 120.400 -0.073 0.000 2.307 223 K HA 0.623 4.943 4.320 0.000 0.000 0.263 223 K C 0.547 177.127 176.600 -0.034 0.000 0.973 223 K CA 0.246 56.493 56.287 -0.067 0.000 0.846 223 K CB 0.918 33.332 32.500 -0.142 0.000 1.100 223 K HN 0.686 nan 8.250 nan 0.000 0.438 224 G N 3.933 112.737 108.800 0.005 0.000 2.260 224 G HA2 -0.149 3.811 3.960 0.000 0.000 0.179 224 G HA3 -0.149 3.811 3.960 0.000 0.000 0.179 224 G C 0.054 174.982 174.900 0.048 0.000 1.002 224 G CA -0.509 44.614 45.100 0.037 0.000 0.677 224 G HN 0.580 nan 8.290 nan 0.000 0.486 225 I N 1.524 122.126 120.570 0.053 0.000 2.668 225 I HA 0.198 4.368 4.170 0.000 0.000 0.285 225 I C 1.478 177.635 176.117 0.066 0.000 1.168 225 I CA 0.566 61.912 61.300 0.077 0.000 1.424 225 I CB 0.835 38.894 38.000 0.098 0.000 1.377 225 I HN 0.089 nan 8.210 nan 0.000 0.560 226 L N 5.117 126.380 121.223 0.067 0.000 2.878 226 L HA 0.148 4.488 4.340 0.000 0.000 0.253 226 L C 0.596 177.495 176.870 0.048 0.000 1.135 226 L CA 0.095 54.966 54.840 0.051 0.000 0.943 226 L CB 0.474 42.561 42.059 0.047 0.000 1.307 226 L HN 0.701 nan 8.230 nan 0.000 0.545 227 T N -3.796 110.794 114.554 0.061 0.000 2.924 227 T HA 0.267 4.617 4.350 0.000 0.000 0.291 227 T C 0.768 175.497 174.700 0.049 0.000 1.045 227 T CA -0.790 61.341 62.100 0.052 0.000 1.015 227 T CB 2.158 71.060 68.868 0.056 0.000 1.103 227 T HN 0.151 nan 8.240 nan 0.000 0.496 228 K N 0.662 121.081 120.400 0.032 0.000 2.148 228 K HA -0.083 4.237 4.320 0.000 0.000 0.204 228 K C 1.363 177.973 176.600 0.017 0.000 1.050 228 K CA 1.236 57.536 56.287 0.022 0.000 0.942 228 K CB -0.203 32.303 32.500 0.011 0.000 0.724 228 K HN 0.569 nan 8.250 nan 0.000 0.446 229 E N 1.699 121.911 120.200 0.020 0.000 2.051 229 E HA -0.168 4.182 4.350 0.000 0.000 0.192 229 E C 1.634 178.237 176.600 0.005 0.000 0.991 229 E CA 1.712 58.115 56.400 0.004 0.000 0.799 229 E CB -0.210 29.499 29.700 0.015 0.000 0.748 229 E HN 0.354 nan 8.360 nan 0.000 0.449 230 D N -0.379 120.069 120.400 0.080 0.000 2.224 230 D HA -0.021 4.619 4.640 0.000 0.000 0.205 230 D C 1.684 178.073 176.300 0.148 0.000 0.965 230 D CA 1.133 55.242 54.000 0.183 0.000 0.852 230 D CB -0.198 40.783 40.800 0.302 0.000 0.947 230 D HN 0.199 nan 8.370 nan 0.000 0.494 231 A N 0.930 123.803 122.820 0.088 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 0.021 0.000 1.175 231 A CA 1.049 53.128 52.037 0.069 0.000 0.627 231 A CB -0.177 18.849 19.000 0.045 0.000 0.815 231 A HN 0.015 nan 8.150 nan 0.000 0.443 232 E N 0.262 120.450 120.200 -0.021 0.000 2.047 232 E HA -0.128 4.222 4.350 0.000 0.000 0.191 232 E C 2.072 178.604 176.600 -0.113 0.000 0.987 232 E CA 0.927 57.292 56.400 -0.058 0.000 0.799 232 E CB -0.476 29.183 29.700 -0.068 0.000 0.752 232 E HN 0.665 nan 8.360 nan 0.000 0.449 233 L N 0.588 121.673 121.223 -0.230 0.000 2.083 233 L HA -0.173 4.168 4.340 0.000 0.000 0.209 233 L C 2.559 179.263 176.870 -0.276 0.000 1.083 233 L CA 1.073 55.620 54.840 -0.488 0.000 0.752 233 L CB -0.570 40.745 42.059 -1.239 0.000 0.899 233 L HN 0.068 nan 8.230 nan 0.000 0.433 234 A N -0.131 122.667 122.820 -0.036 0.000 1.902 234 A HA -0.234 4.086 4.320 0.000 0.000 0.217 234 A C 2.305 179.980 177.584 0.151 0.000 1.181 234 A CA 1.791 53.970 52.037 0.236 0.000 0.623 234 A CB -0.423 18.726 19.000 0.247 0.000 0.818 234 A HN 0.348 nan 8.150 nan 0.000 0.443 235 M N -0.952 118.683 119.600 0.058 0.000 2.132 235 M HA -0.117 4.363 4.480 0.000 0.000 0.263 235 M C 2.072 178.376 176.300 0.006 0.000 1.065 235 M CA 1.482 56.800 55.300 0.031 0.000 1.122 235 M CB -0.344 32.258 32.600 0.002 0.000 1.365 235 M HN 0.308 nan 8.290 nan 0.000 0.411 236 K N -0.543 119.834 120.400 -0.039 0.000 2.209 236 K HA -0.137 4.183 4.320 0.000 0.000 0.204 236 K C 1.390 177.884 176.600 -0.176 0.000 1.048 236 K CA 0.873 57.086 56.287 -0.124 0.000 0.940 236 K CB -0.171 32.210 32.500 -0.198 0.000 0.729 236 K HN 0.496 nan 8.250 nan 0.000 0.451 237 H N 0.785 119.843 119.070 -0.019 0.000 2.526 237 H HA 0.106 4.662 4.556 0.000 0.000 0.274 237 H C -0.192 175.171 175.328 0.059 0.000 0.999 237 H CA 0.036 56.114 56.048 0.050 0.000 1.157 237 H CB 0.118 29.977 29.762 0.162 0.000 1.407 237 H HN 0.224 nan 8.280 nan 0.000 0.568 238 N N 1.093 119.851 118.700 0.098 0.000 2.705 238 N HA -0.155 4.585 4.740 0.000 0.000 0.255 238 N C 0.320 175.883 175.510 0.088 0.000 1.008 238 N CA 0.771 53.862 53.050 0.069 0.000 0.742 238 N CB -1.719 36.789 38.487 0.036 0.000 0.906 238 N HN 0.222 nan 8.380 nan 0.000 0.541 239 V N -2.436 117.544 119.914 0.110 0.000 3.036 239 V HA 0.282 4.402 4.120 0.000 0.000 0.308 239 V C 1.396 177.522 176.094 0.052 0.000 1.070 239 V CA -0.296 62.057 62.300 0.088 0.000 1.056 239 V CB 1.518 33.408 31.823 0.112 0.000 1.084 239 V HN 0.032 nan 8.190 nan 0.000 0.471 240 Q N 1.427 121.243 119.800 0.028 0.000 2.424 240 Q HA 0.479 4.820 4.340 0.000 0.000 0.204 240 Q C 0.676 176.700 176.000 0.040 0.000 0.933 240 Q CA 0.973 56.791 55.803 0.025 0.000 0.929 240 Q CB 0.526 29.266 28.738 0.004 0.000 1.037 240 Q HN 1.212 nan 8.270 nan 0.000 0.511 241 G N -0.850 107.972 108.800 0.038 0.000 2.547 241 G HA2 0.586 4.546 3.960 0.000 0.000 0.291 241 G HA3 0.586 4.546 3.960 0.000 0.000 0.291 241 G C -1.717 173.212 174.900 0.048 0.000 1.471 241 G CA -0.775 44.352 45.100 0.046 0.000 0.798 241 G HN 0.016 nan 8.290 nan 0.000 0.504 242 I N 0.260 120.826 120.570 -0.007 0.000 2.533 242 I HA 0.423 4.593 4.170 0.000 0.000 0.290 242 I C -0.607 175.566 176.117 0.095 0.000 1.056 242 I CA -1.156 60.168 61.300 0.039 0.000 1.057 242 I CB 2.591 40.602 38.000 0.018 0.000 1.240 242 I HN 0.212 nan 8.210 nan 0.000 0.423 243 V N 6.729 126.724 119.914 0.135 0.000 2.311 243 V HA 0.226 4.346 4.120 0.000 0.000 0.275 243 V C 0.182 176.326 176.094 0.083 0.000 1.022 243 V CA -0.708 61.687 62.300 0.158 0.000 0.830 243 V CB 1.460 33.293 31.823 0.018 0.000 1.012 243 V HN 0.404 nan 8.190 nan 0.000 0.452 244 V N 4.938 124.909 119.914 0.096 0.000 2.485 244 V HA 0.410 4.530 4.120 0.000 0.000 0.287 244 V C 0.514 176.647 176.094 0.065 0.000 1.022 244 V CA 0.814 63.156 62.300 0.069 0.000 1.067 244 V CB 1.053 32.913 31.823 0.063 0.000 0.967 244 V HN 0.960 nan 8.190 nan 0.000 0.479 245 S N 3.583 119.312 115.700 0.049 0.000 2.552 245 S HA 0.451 4.921 4.470 0.000 0.000 0.272 245 S C -0.390 174.245 174.600 0.059 0.000 1.150 245 S CA -0.554 57.672 58.200 0.044 0.000 0.849 245 S CB 1.548 64.755 63.200 0.012 0.000 1.113 245 S HN 0.879 nan 8.310 nan 0.000 0.458 246 N N 1.412 120.155 118.700 0.071 0.000 2.338 246 N HA 0.230 4.971 4.740 0.000 0.000 0.251 246 N C -0.093 175.517 175.510 0.167 0.000 1.199 246 N CA -0.120 52.988 53.050 0.096 0.000 0.879 246 N CB -0.498 38.032 38.487 0.073 0.000 1.159 246 N HN 0.862 nan 8.380 nan 0.000 0.514 247 H N 0.434 119.518 119.070 0.024 0.000 2.741 247 H HA -0.148 4.408 4.556 0.000 0.000 0.305 247 H C 1.218 176.567 175.328 0.034 0.000 1.169 247 H CA 0.790 56.852 56.048 0.023 0.000 1.144 247 H CB -1.333 28.446 29.762 0.028 0.000 1.397 247 H HN 0.674 nan 8.280 nan 0.000 0.409 248 G N -0.698 108.168 108.800 0.109 0.000 2.258 248 G HA2 -0.101 3.859 3.960 0.000 0.000 0.274 248 G HA3 -0.101 3.859 3.960 0.000 0.000 0.274 248 G C 1.434 176.455 174.900 0.201 0.000 1.021 248 G CA 1.220 46.395 45.100 0.124 0.000 0.798 248 G HN 1.830 nan 8.290 nan 0.000 0.507 249 G N -1.359 107.543 108.800 0.170 0.000 2.179 249 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 249 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 249 G C 0.869 175.842 174.900 0.123 0.000 1.010 249 G CA 1.189 46.385 45.100 0.159 0.000 0.736 249 G HN 1.026 nan 8.290 nan 0.000 0.513 250 R N -1.040 119.534 120.500 0.122 0.000 2.334 250 R HA 0.234 4.575 4.340 0.000 0.000 0.216 250 R C 1.884 178.172 176.300 -0.021 0.000 0.905 250 R CA 0.494 56.627 56.100 0.055 0.000 1.064 250 R CB 0.127 30.493 30.300 0.110 0.000 1.046 250 R HN 0.403 nan 8.270 nan 0.000 0.508 251 Q N 0.096 119.882 119.800 -0.024 0.000 2.965 251 Q HA 0.229 4.569 4.340 0.000 0.000 0.217 251 Q C 0.100 176.084 176.000 -0.027 0.000 1.113 251 Q CA -0.416 55.337 55.803 -0.082 0.000 0.373 251 Q CB -0.205 28.442 28.738 -0.152 0.000 5.238 251 Q HN 0.118 nan 8.270 nan 0.000 0.337 252 L N 3.243 124.460 121.223 -0.010 0.000 2.369 252 L HA 0.114 4.454 4.340 0.000 0.000 0.279 252 L C -0.402 176.482 176.870 0.023 0.000 1.108 252 L CA 0.015 54.859 54.840 0.006 0.000 0.852 252 L CB 0.422 42.488 42.059 0.012 0.000 1.169 252 L HN 0.392 nan 8.230 nan 0.000 0.452 253 D N 3.355 123.769 120.400 0.024 0.000 2.348 253 D HA 0.138 4.778 4.640 0.000 0.000 0.249 253 D C 0.163 176.484 176.300 0.034 0.000 1.110 253 D CA 0.268 54.290 54.000 0.036 0.000 0.967 253 D CB 0.778 41.599 40.800 0.035 0.000 1.139 253 D HN 0.617 nan 8.370 nan 0.000 0.466 254 E N -1.287 118.937 120.200 0.040 0.000 2.868 254 E HA -0.165 4.185 4.350 0.000 0.000 0.278 254 E C 0.006 176.624 176.600 0.030 0.000 1.009 254 E CA 0.293 56.714 56.400 0.034 0.000 0.856 254 E CB -2.171 27.546 29.700 0.029 0.000 1.428 254 E HN 0.307 nan 8.360 nan 0.000 0.423 255 V N -3.154 116.779 119.914 0.033 0.000 3.234 255 V HA 0.603 4.723 4.120 0.000 0.000 0.317 255 V C 0.924 177.033 176.094 0.024 0.000 1.081 255 V CA -0.748 61.569 62.300 0.029 0.000 1.037 255 V CB 1.895 33.739 31.823 0.034 0.000 1.148 255 V HN 0.080 nan 8.190 nan 0.000 0.453 256 S N 0.960 116.671 115.700 0.018 0.000 2.579 256 S HA 0.533 5.003 4.470 0.000 0.000 0.275 256 S C 0.469 175.069 174.600 -0.002 0.000 1.345 256 S CA 0.108 58.311 58.200 0.006 0.000 1.031 256 S CB 0.758 63.959 63.200 0.002 0.000 0.892 256 S HN 1.447 nan 8.310 nan 0.000 0.529 257 A N 2.025 124.831 122.820 -0.023 0.000 2.462 257 A HA 0.282 4.602 4.320 0.000 0.000 0.243 257 A C 1.508 179.054 177.584 -0.063 0.000 1.076 257 A CA 0.028 52.038 52.037 -0.045 0.000 0.773 257 A CB -0.044 18.905 19.000 -0.084 0.000 1.010 257 A HN 0.980 nan 8.150 nan 0.000 0.493 258 S N 2.218 117.886 115.700 -0.053 0.000 2.383 258 S HA -0.220 4.250 4.470 0.000 0.000 0.229 258 S C 1.665 176.202 174.600 -0.106 0.000 1.030 258 S CA 1.540 59.716 58.200 -0.041 0.000 1.002 258 S CB -0.578 62.627 63.200 0.010 0.000 0.829 258 S HN 0.842 nan 8.310 nan 0.000 0.467 259 I N 2.701 123.111 120.570 -0.266 0.000 2.493 259 I HA -0.106 4.064 4.170 0.000 0.000 0.254 259 I C 1.282 177.259 176.117 -0.233 0.000 1.160 259 I CA 1.262 62.322 61.300 -0.400 0.000 1.445 259 I CB -0.447 36.901 38.000 -1.086 0.000 1.086 259 I HN 0.101 nan 8.210 nan 0.000 0.433 260 D N 0.454 120.750 120.400 -0.174 0.000 2.183 260 D HA 0.054 4.694 4.640 0.000 0.000 0.205 260 D C 2.233 178.506 176.300 -0.045 0.000 0.962 260 D CA 1.275 55.218 54.000 -0.094 0.000 0.849 260 D CB -0.165 40.591 40.800 -0.073 0.000 0.978 260 D HN 0.415 nan 8.370 nan 0.000 0.488 261 A N 1.200 123.999 122.820 -0.036 0.000 2.015 261 A HA -0.071 4.249 4.320 0.000 0.000 0.219 261 A C 2.187 179.772 177.584 0.003 0.000 1.163 261 A CA 0.454 52.488 52.037 -0.006 0.000 0.646 261 A CB -0.672 18.331 19.000 0.005 0.000 0.806 261 A HN 0.231 nan 8.150 nan 0.000 0.448 262 L N -0.412 120.807 121.223 -0.007 0.000 2.043 262 L HA -0.269 4.072 4.340 0.000 0.000 0.212 262 L C 2.765 179.646 176.870 0.019 0.000 1.075 262 L CA 1.868 56.714 54.840 0.010 0.000 0.752 262 L CB -0.404 41.658 42.059 0.005 0.000 0.891 262 L HN 0.474 nan 8.230 nan 0.000 0.432 263 R N 0.001 120.511 120.500 0.017 0.000 2.080 263 R HA -0.240 4.100 4.340 0.000 0.000 0.236 263 R C 2.067 178.383 176.300 0.027 0.000 1.137 263 R CA 1.995 58.116 56.100 0.034 0.000 0.943 263 R CB -0.530 29.799 30.300 0.048 0.000 0.846 263 R HN 0.632 nan 8.270 nan 0.000 0.431 264 E N 0.774 120.987 120.200 0.021 0.000 2.208 264 E HA -0.095 4.255 4.350 0.000 0.000 0.193 264 E C 1.825 178.435 176.600 0.017 0.000 0.988 264 E CA 1.057 57.468 56.400 0.017 0.000 0.828 264 E CB -0.095 29.615 29.700 0.016 0.000 0.763 264 E HN 0.079 nan 8.360 nan 0.000 0.478 265 V N 1.125 121.051 119.914 0.020 0.000 2.379 265 V HA -0.189 3.931 4.120 0.000 0.000 0.245 265 V C 2.407 178.509 176.094 0.013 0.000 1.044 265 V CA 1.227 63.540 62.300 0.021 0.000 1.036 265 V CB 0.028 31.867 31.823 0.027 0.000 0.664 265 V HN 0.210 nan 8.190 nan 0.000 0.453 266 V N 0.351 120.273 119.914 0.014 0.000 2.343 266 V HA -0.233 3.887 4.120 0.000 0.000 0.247 266 V C 2.688 178.786 176.094 0.007 0.000 1.051 266 V CA 1.991 64.298 62.300 0.011 0.000 1.036 266 V CB -0.919 30.916 31.823 0.021 0.000 0.654 266 V HN 0.556 nan 8.190 nan 0.000 0.451 267 A N -0.321 122.504 122.820 0.008 0.000 1.972 267 A HA -0.063 4.257 4.320 0.000 0.000 0.219 267 A C 2.352 179.934 177.584 -0.003 0.000 1.169 267 A CA 1.961 53.998 52.037 0.001 0.000 0.635 267 A CB -0.552 18.448 19.000 -0.000 0.000 0.810 267 A HN 0.563 nan 8.150 nan 0.000 0.446 268 A N -0.795 122.025 122.820 0.000 0.000 1.898 268 A HA 0.117 4.437 4.320 0.000 0.000 0.214 268 A C 2.127 179.708 177.584 -0.005 0.000 1.183 268 A CA 1.437 53.472 52.037 -0.003 0.000 0.622 268 A CB -0.687 18.313 19.000 0.001 0.000 0.824 268 A HN 0.339 nan 8.150 nan 0.000 0.444 269 V N -0.202 119.711 119.914 -0.002 0.000 2.626 269 V HA -0.171 3.949 4.120 0.000 0.000 0.252 269 V C 0.912 177.002 176.094 -0.006 0.000 1.067 269 V CA 1.585 63.882 62.300 -0.005 0.000 1.081 269 V CB -0.964 30.855 31.823 -0.007 0.000 0.686 269 V HN 0.695 nan 8.190 nan 0.000 0.468 270 K N -0.234 120.162 120.400 -0.006 0.000 3.071 270 K HA -0.274 4.046 4.320 0.000 0.000 0.262 270 K C 1.043 177.641 176.600 -0.004 0.000 0.977 270 K CA 0.362 56.646 56.287 -0.006 0.000 0.721 270 K CB -1.904 30.591 32.500 -0.008 0.000 1.293 270 K HN 0.819 nan 8.250 nan 0.000 0.475 271 G N 0.194 108.991 108.800 -0.004 0.000 2.189 271 G HA2 -0.421 3.539 3.960 0.000 0.000 0.267 271 G HA3 -0.421 3.539 3.960 0.000 0.000 0.267 271 G C 0.763 175.663 174.900 -0.000 0.000 0.975 271 G CA 0.992 46.091 45.100 -0.001 0.000 0.644 271 G HN 0.474 nan 8.290 nan 0.000 0.537 272 K N 0.285 120.683 120.400 -0.003 0.000 2.057 272 K HA 0.074 4.394 4.320 0.000 0.000 0.207 272 K C 1.399 178.001 176.600 0.003 0.000 1.049 272 K CA 1.585 57.872 56.287 0.001 0.000 0.931 272 K CB -0.184 32.315 32.500 -0.001 0.000 0.714 272 K HN 0.891 nan 8.250 nan 0.000 0.440 273 I N -2.113 118.454 120.570 -0.005 0.000 2.969 273 I HA 0.332 4.502 4.170 0.000 0.000 0.307 273 I C -1.259 174.828 176.117 -0.049 0.000 1.149 273 I CA -1.218 60.076 61.300 -0.009 0.000 1.008 273 I CB 2.089 40.087 38.000 -0.003 0.000 1.232 273 I HN -0.143 nan 8.210 nan 0.000 0.435 274 E N 2.333 122.491 120.200 -0.070 0.000 2.384 274 E HA 0.348 4.698 4.350 0.000 0.000 0.266 274 E C -1.056 175.264 176.600 -0.467 0.000 1.012 274 E CA -0.379 55.901 56.400 -0.201 0.000 0.901 274 E CB 1.811 31.446 29.700 -0.108 0.000 0.967 274 E HN 0.357 nan 8.360 nan 0.000 0.435 275 V N 4.505 124.154 119.914 -0.441 0.000 2.448 275 V HA 0.319 4.439 4.120 0.000 0.000 0.295 275 V C -0.852 175.024 176.094 -0.362 0.000 1.025 275 V CA -0.666 61.406 62.300 -0.380 0.000 0.859 275 V CB 0.325 32.074 31.823 -0.123 0.000 0.988 275 V HN 0.553 nan 8.190 nan 0.000 0.431 276 Y N 4.410 124.820 120.300 0.183 0.000 2.730 276 Y HA 0.922 5.472 4.550 0.000 0.000 0.325 276 Y C 0.138 176.152 175.900 0.190 0.000 1.132 276 Y CA -1.361 56.884 58.100 0.242 0.000 1.206 276 Y CB 1.713 40.440 38.460 0.445 0.000 1.390 276 Y HN 0.681 nan 8.280 nan 0.000 0.555 277 M N 0.239 120.088 119.600 0.415 0.000 2.603 277 M HA 0.623 5.103 4.480 0.000 0.000 0.275 277 M C -2.377 174.091 176.300 0.279 0.000 1.226 277 M CA -0.590 54.868 55.300 0.264 0.000 0.870 277 M CB 2.410 35.123 32.600 0.187 0.000 1.716 277 M HN 0.576 nan 8.290 nan 0.000 0.482 278 D N -0.385 120.126 120.400 0.185 0.000 2.596 278 D HA 0.799 5.439 4.640 0.000 0.000 0.262 278 D C -0.473 175.900 176.300 0.121 0.000 1.210 278 D CA 0.133 54.227 54.000 0.158 0.000 0.873 278 D CB 1.584 42.453 40.800 0.115 0.000 1.408 278 D HN 1.670 nan 8.370 nan 0.000 0.441 279 G N -1.239 107.625 108.800 0.106 0.000 2.992 279 G HA2 0.485 4.445 3.960 0.000 0.000 0.677 279 G HA3 0.485 4.445 3.960 0.000 0.000 0.677 279 G C 0.735 175.743 174.900 0.180 0.000 1.191 279 G CA 0.415 45.573 45.100 0.096 0.000 1.178 279 G HN 1.820 nan 8.290 nan 0.000 0.506 280 G N -0.937 107.925 108.800 0.103 0.000 2.159 280 G HA2 -0.020 3.940 3.960 0.000 0.000 0.256 280 G HA3 -0.020 3.940 3.960 0.000 0.000 0.256 280 G C 0.653 175.588 174.900 0.057 0.000 0.977 280 G CA 0.554 45.734 45.100 0.133 0.000 0.652 280 G HN 1.899 nan 8.290 nan 0.000 0.531 281 V N 1.450 121.355 119.914 -0.015 0.000 2.446 281 V HA 0.430 4.550 4.120 0.000 0.000 0.276 281 V C 1.333 177.320 176.094 -0.178 0.000 1.030 281 V CA 0.354 62.504 62.300 -0.249 0.000 1.033 281 V CB 1.150 32.890 31.823 -0.139 0.000 0.993 281 V HN 0.386 nan 8.190 nan 0.000 0.477 282 R N 1.972 122.348 120.500 -0.206 0.000 2.635 282 R HA 0.233 4.573 4.340 0.000 0.000 0.241 282 R C 0.571 176.831 176.300 -0.067 0.000 0.941 282 R CA 0.090 56.152 56.100 -0.064 0.000 1.014 282 R CB 0.943 31.260 30.300 0.028 0.000 1.517 282 R HN 0.621 nan 8.270 nan 0.000 0.594 283 T N -1.613 112.855 114.554 -0.143 0.000 2.906 283 T HA 0.465 4.815 4.350 0.000 0.000 0.295 283 T C 1.049 175.674 174.700 -0.126 0.000 1.075 283 T CA 0.040 62.080 62.100 -0.099 0.000 1.005 283 T CB 1.900 70.726 68.868 -0.070 0.000 1.136 283 T HN 0.152 nan 8.240 nan 0.000 0.498 284 G N 1.190 109.946 108.800 -0.074 0.000 2.574 284 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 284 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 284 G C 1.591 176.447 174.900 -0.073 0.000 1.173 284 G CA 2.194 47.257 45.100 -0.062 0.000 0.772 284 G HN 0.968 nan 8.290 nan 0.000 0.585 285 T N -1.150 113.364 114.554 -0.067 0.000 2.929 285 T HA -0.086 4.264 4.350 0.000 0.000 0.271 285 T C 1.740 176.390 174.700 -0.084 0.000 1.085 285 T CA 1.715 63.784 62.100 -0.052 0.000 1.125 285 T CB -0.225 68.627 68.868 -0.026 0.000 0.874 285 T HN 0.227 nan 8.240 nan 0.000 0.494 286 D N 1.345 121.603 120.400 -0.237 0.000 2.117 286 D HA -0.035 4.605 4.640 0.000 0.000 0.198 286 D C 2.368 178.538 176.300 -0.217 0.000 0.982 286 D CA 0.850 54.522 54.000 -0.547 0.000 0.828 286 D CB -0.476 39.611 40.800 -1.189 0.000 0.967 286 D HN 0.348 nan 8.370 nan 0.000 0.464 287 V N 1.647 121.467 119.914 -0.157 0.000 2.295 287 V HA -0.202 3.918 4.120 0.000 0.000 0.246 287 V C 2.664 178.766 176.094 0.013 0.000 1.049 287 V CA 1.048 63.319 62.300 -0.048 0.000 1.024 287 V CB -0.489 31.297 31.823 -0.062 0.000 0.648 287 V HN 0.224 nan 8.190 nan 0.000 0.447 288 L N -0.266 120.956 121.223 -0.002 0.000 2.013 288 L HA -0.267 4.074 4.340 0.000 0.000 0.212 288 L C 2.697 179.598 176.870 0.052 0.000 1.073 288 L CA 2.087 56.936 54.840 0.015 0.000 0.753 288 L CB -0.361 41.697 42.059 -0.002 0.000 0.890 288 L HN 0.358 nan 8.230 nan 0.000 0.432 289 K N -0.639 119.816 120.400 0.091 0.000 2.097 289 K HA -0.135 4.186 4.320 0.000 0.000 0.205 289 K C 2.074 178.767 176.600 0.155 0.000 1.050 289 K CA 1.247 57.612 56.287 0.131 0.000 0.938 289 K CB -0.186 32.444 32.500 0.218 0.000 0.718 289 K HN 0.378 nan 8.250 nan 0.000 0.442 290 A N 1.377 124.329 122.820 0.219 0.000 1.902 290 A HA -0.121 4.200 4.320 0.000 0.000 0.217 290 A C 2.108 179.766 177.584 0.122 0.000 1.181 290 A CA 1.218 53.369 52.037 0.191 0.000 0.623 290 A CB -0.591 18.553 19.000 0.241 0.000 0.818 290 A HN 0.142 nan 8.150 nan 0.000 0.443 291 L N -0.836 120.447 121.223 0.100 0.000 2.056 291 L HA -0.157 4.183 4.340 0.000 0.000 0.207 291 L C 3.045 179.955 176.870 0.068 0.000 1.078 291 L CA 1.029 55.915 54.840 0.077 0.000 0.749 291 L CB -0.521 41.571 42.059 0.055 0.000 0.901 291 L HN 0.420 nan 8.230 nan 0.000 0.433 292 A N -0.529 122.329 122.820 0.064 0.000 2.015 292 A HA -0.130 4.190 4.320 0.000 0.000 0.219 292 A C 1.967 179.601 177.584 0.083 0.000 1.163 292 A CA 1.196 53.270 52.037 0.062 0.000 0.646 292 A CB -0.377 18.650 19.000 0.045 0.000 0.806 292 A HN 0.278 nan 8.150 nan 0.000 0.448 293 L N -1.443 119.830 121.223 0.083 0.000 2.591 293 L HA 0.256 4.596 4.340 0.000 0.000 0.228 293 L C 1.666 178.583 176.870 0.078 0.000 1.133 293 L CA 1.166 56.061 54.840 0.092 0.000 0.880 293 L CB -0.361 41.740 42.059 0.070 0.000 1.033 293 L HN 0.631 nan 8.230 nan 0.000 0.450 294 G N -1.905 106.937 108.800 0.071 0.000 2.192 294 G HA2 -0.144 3.817 3.960 0.000 0.000 0.193 294 G HA3 -0.144 3.817 3.960 0.000 0.000 0.193 294 G C 0.543 175.475 174.900 0.054 0.000 0.999 294 G CA -0.072 45.061 45.100 0.055 0.000 0.659 294 G HN 0.607 nan 8.290 nan 0.000 0.503 295 A N -0.023 122.844 122.820 0.078 0.000 2.371 295 A HA 0.761 5.082 4.320 0.000 0.000 0.257 295 A C 1.243 178.900 177.584 0.122 0.000 1.089 295 A CA 1.015 53.114 52.037 0.103 0.000 0.794 295 A CB 0.647 19.737 19.000 0.149 0.000 1.029 295 A HN 0.502 nan 8.150 nan 0.000 0.488 296 R N 0.290 120.889 120.500 0.165 0.000 2.127 296 R HA 0.069 4.409 4.340 0.000 0.000 0.217 296 R C 0.425 176.872 176.300 0.245 0.000 1.074 296 R CA 1.721 57.950 56.100 0.216 0.000 0.991 296 R CB -0.647 29.829 30.300 0.293 0.000 0.895 296 R HN 1.279 nan 8.270 nan 0.000 0.450 297 C N -1.684 117.805 119.300 0.315 0.000 3.231 297 C HA 0.618 5.079 4.460 0.000 0.000 0.343 297 C C -1.144 173.930 174.990 0.139 0.000 1.349 297 C CA -1.592 57.502 59.018 0.127 0.000 1.209 297 C CB 0.114 27.826 27.740 -0.046 0.000 1.475 297 C HN 0.322 nan 8.230 nan 0.000 0.460 298 I N -0.941 119.611 120.570 -0.030 0.000 2.797 298 I HA 0.963 5.133 4.170 0.000 0.000 0.307 298 I C -1.098 174.920 176.117 -0.165 0.000 1.033 298 I CA -0.871 60.461 61.300 0.054 0.000 1.071 298 I CB 1.197 39.236 38.000 0.065 0.000 1.255 298 I HN 0.625 nan 8.210 nan 0.000 0.445 299 F N 3.357 123.285 119.950 -0.037 0.000 2.522 299 F HA 0.711 5.238 4.527 0.000 0.000 0.324 299 F C -0.481 175.263 175.800 -0.093 0.000 1.077 299 F CA -0.654 57.289 58.000 -0.094 0.000 0.944 299 F CB 1.888 40.827 39.000 -0.101 0.000 1.175 299 F HN 0.299 nan 8.300 nan 0.000 0.468 300 L N 1.757 122.998 121.223 0.030 0.000 2.307 300 L HA 0.609 4.949 4.340 0.000 0.000 0.284 300 L C 0.694 177.512 176.870 -0.088 0.000 1.023 300 L CA -0.320 54.476 54.840 -0.073 0.000 0.810 300 L CB 1.543 43.510 42.059 -0.153 0.000 1.231 300 L HN 0.877 nan 8.230 nan 0.000 0.423 301 G N 1.679 110.389 108.800 -0.149 0.000 2.543 301 G HA2 0.064 4.024 3.960 0.000 0.000 0.221 301 G HA3 0.064 4.024 3.960 0.000 0.000 0.221 301 G C 1.253 175.967 174.900 -0.309 0.000 1.902 301 G CA -0.160 44.838 45.100 -0.171 0.000 0.838 301 G HN 0.584 nan 8.290 nan 0.000 0.650 302 R N 1.146 121.387 120.500 -0.433 0.000 2.091 302 R HA -0.079 4.261 4.340 0.000 0.000 0.238 302 R C -0.093 175.428 176.300 -1.298 0.000 1.136 302 R CA 1.745 57.392 56.100 -0.753 0.000 0.959 302 R CB -1.173 28.705 30.300 -0.704 0.000 0.856 302 R HN 0.296 nan 8.270 nan 0.000 0.437 303 P HA -0.190 nan 4.420 nan 0.000 0.217 303 P C 1.061 178.096 177.300 -0.442 0.000 1.151 303 P CA 1.202 63.756 63.100 -0.910 0.000 0.849 303 P CB -0.044 31.366 31.700 -0.483 0.000 0.787 304 I N -1.520 118.813 120.570 -0.395 0.000 2.226 304 I HA -0.171 4.000 4.170 0.000 0.000 0.245 304 I C 2.255 178.222 176.117 -0.249 0.000 1.100 304 I CA 1.488 62.613 61.300 -0.292 0.000 1.374 304 I CB -1.540 36.301 38.000 -0.265 0.000 1.057 304 I HN 0.014 nan 8.210 nan 0.000 0.413 305 L N -1.188 119.872 121.223 -0.271 0.000 2.141 305 L HA -0.175 4.165 4.340 0.000 0.000 0.209 305 L C 2.587 179.561 176.870 0.172 0.000 1.094 305 L CA 0.914 55.691 54.840 -0.105 0.000 0.763 305 L CB -0.612 41.401 42.059 -0.077 0.000 0.908 305 L HN 0.278 nan 8.230 nan 0.000 0.437 306 W N 0.562 121.926 121.300 0.106 0.000 2.358 306 W HA -0.016 4.644 4.660 0.000 0.000 0.303 306 W C 2.475 179.134 176.519 0.234 0.000 1.208 306 W CA 0.960 58.447 57.345 0.236 0.000 1.274 306 W CB -1.581 28.047 29.460 0.281 0.000 1.138 306 W HN 0.147 nan 8.180 nan 0.000 0.515 307 G N 0.619 109.572 108.800 0.254 0.000 2.421 307 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 307 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 307 G C 1.709 176.643 174.900 0.058 0.000 1.171 307 G CA 0.938 46.077 45.100 0.064 0.000 0.775 307 G HN 0.164 nan 8.290 nan 0.000 0.543 308 L N 0.618 121.842 121.223 0.003 0.000 2.042 308 L HA -0.107 4.233 4.340 0.000 0.000 0.210 308 L C 3.427 180.380 176.870 0.139 0.000 1.076 308 L CA 1.120 55.938 54.840 -0.038 0.000 0.749 308 L CB -0.387 41.692 42.059 0.033 0.000 0.893 308 L HN 0.333 nan 8.230 nan 0.000 0.432 309 A N -1.120 121.879 122.820 0.297 0.000 1.933 309 A HA -0.211 4.109 4.320 0.000 0.000 0.218 309 A C 2.344 180.161 177.584 0.390 0.000 1.175 309 A CA 1.816 54.094 52.037 0.402 0.000 0.628 309 A CB -0.940 18.303 19.000 0.406 0.000 0.814 309 A HN 0.554 nan 8.150 nan 0.000 0.444 310 C N -1.329 118.171 119.300 0.333 0.000 2.518 310 C HA 0.123 4.583 4.460 0.000 0.000 0.279 310 C C 1.766 176.841 174.990 0.142 0.000 1.279 310 C CA 1.132 60.332 59.018 0.305 0.000 1.703 310 C CB -0.615 27.293 27.740 0.280 0.000 2.072 310 C HN 0.606 nan 8.230 nan 0.000 0.487 311 K N -0.275 120.085 120.400 -0.066 0.000 2.665 311 K HA 0.367 4.688 4.320 0.000 0.000 0.194 311 K C 0.809 176.896 176.600 -0.855 0.000 1.135 311 K CA 0.554 56.658 56.287 -0.303 0.000 1.089 311 K CB 0.759 33.201 32.500 -0.097 0.000 0.817 311 K HN 0.433 nan 8.250 nan 0.000 0.506 312 G N 2.704 110.615 108.800 -1.481 0.000 2.596 312 G HA2 -0.440 3.520 3.960 0.000 0.000 0.295 312 G HA3 -0.440 3.520 3.960 0.000 0.000 0.295 312 G C 0.855 175.293 174.900 -0.770 0.000 1.240 312 G CA 0.715 44.660 45.100 -1.925 0.000 0.985 312 G HN 0.411 nan 8.290 nan 0.000 0.555 313 E N -0.072 119.810 120.200 -0.531 0.000 2.070 313 E HA -0.202 4.148 4.350 0.000 0.000 0.197 313 E C 2.022 178.487 176.600 -0.225 0.000 1.004 313 E CA 1.784 58.022 56.400 -0.269 0.000 0.805 313 E CB -0.255 29.355 29.700 -0.149 0.000 0.744 313 E HN 0.519 nan 8.360 nan 0.000 0.451 314 D N -0.534 119.740 120.400 -0.209 0.000 2.182 314 D HA -0.127 4.513 4.640 0.000 0.000 0.201 314 D C 1.775 178.002 176.300 -0.121 0.000 0.986 314 D CA 1.184 55.103 54.000 -0.135 0.000 0.847 314 D CB -0.454 40.289 40.800 -0.095 0.000 0.942 314 D HN 0.379 nan 8.370 nan 0.000 0.467 315 G N 0.823 109.527 108.800 -0.160 0.000 2.404 315 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 315 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 315 G C 1.898 176.664 174.900 -0.222 0.000 1.174 315 G CA 0.500 45.557 45.100 -0.071 0.000 0.780 315 G HN 0.219 nan 8.290 nan 0.000 0.537 316 V N 1.065 120.839 119.914 -0.234 0.000 2.343 316 V HA -0.152 3.968 4.120 0.000 0.000 0.247 316 V C 2.704 178.652 176.094 -0.243 0.000 1.051 316 V CA 2.264 64.412 62.300 -0.254 0.000 1.036 316 V CB -0.365 31.315 31.823 -0.239 0.000 0.654 316 V HN 0.354 nan 8.190 nan 0.000 0.451 317 K N 0.638 120.920 120.400 -0.196 0.000 2.057 317 K HA -0.210 4.110 4.320 0.000 0.000 0.207 317 K C 2.100 178.605 176.600 -0.160 0.000 1.049 317 K CA 1.853 58.045 56.287 -0.159 0.000 0.931 317 K CB -0.372 32.056 32.500 -0.121 0.000 0.714 317 K HN 0.536 nan 8.250 nan 0.000 0.440 318 E N -0.619 119.482 120.200 -0.165 0.000 2.072 318 E HA -0.127 4.223 4.350 0.000 0.000 0.191 318 E C 1.780 178.224 176.600 -0.259 0.000 0.985 318 E CA 1.141 57.458 56.400 -0.138 0.000 0.801 318 E CB 0.120 29.818 29.700 -0.003 0.000 0.750 318 E HN 0.108 nan 8.360 nan 0.000 0.452 319 V N 1.185 120.820 119.914 -0.465 0.000 2.343 319 V HA -0.276 3.844 4.120 0.000 0.000 0.247 319 V C 2.328 178.266 176.094 -0.259 0.000 1.051 319 V CA 1.467 63.480 62.300 -0.478 0.000 1.036 319 V CB -0.381 31.126 31.823 -0.526 0.000 0.654 319 V HN 0.317 nan 8.190 nan 0.000 0.451 320 L N -0.364 120.724 121.223 -0.225 0.000 2.017 320 L HA -0.168 4.172 4.340 0.000 0.000 0.208 320 L C 2.397 179.189 176.870 -0.130 0.000 1.073 320 L CA 1.601 56.338 54.840 -0.171 0.000 0.745 320 L CB -0.803 41.157 42.059 -0.165 0.000 0.894 320 L HN 0.321 nan 8.230 nan 0.000 0.432 321 D N 0.295 120.623 120.400 -0.119 0.000 2.117 321 D HA -0.150 4.490 4.640 0.000 0.000 0.197 321 D C 2.294 178.552 176.300 -0.070 0.000 0.987 321 D CA 1.261 55.209 54.000 -0.086 0.000 0.829 321 D CB -0.087 40.669 40.800 -0.074 0.000 0.961 321 D HN 0.311 nan 8.370 nan 0.000 0.460 322 I N 0.617 121.144 120.570 -0.072 0.000 2.142 322 I HA -0.227 3.943 4.170 0.000 0.000 0.240 322 I C 2.590 178.682 176.117 -0.041 0.000 1.078 322 I CA 0.686 61.963 61.300 -0.039 0.000 1.343 322 I CB -0.158 37.833 38.000 -0.015 0.000 1.046 322 I HN 0.012 nan 8.210 nan 0.000 0.405 323 L N 0.240 121.423 121.223 -0.066 0.000 2.083 323 L HA -0.232 4.109 4.340 0.000 0.000 0.209 323 L C 2.627 179.467 176.870 -0.050 0.000 1.083 323 L CA 1.768 56.569 54.840 -0.064 0.000 0.752 323 L CB -0.520 41.483 42.059 -0.094 0.000 0.899 323 L HN 0.327 nan 8.230 nan 0.000 0.433 324 T N -0.282 114.239 114.554 -0.054 0.000 2.708 324 T HA -0.168 4.182 4.350 0.000 0.000 0.266 324 T C 1.883 176.587 174.700 0.007 0.000 1.037 324 T CA 1.302 63.384 62.100 -0.031 0.000 1.146 324 T CB -0.204 68.637 68.868 -0.045 0.000 0.865 324 T HN 0.501 nan 8.240 nan 0.000 0.435 325 A N 1.552 124.364 122.820 -0.013 0.000 1.902 325 A HA -0.148 4.172 4.320 0.000 0.000 0.217 325 A C 2.198 179.808 177.584 0.043 0.000 1.181 325 A CA 1.626 53.661 52.037 -0.004 0.000 0.623 325 A CB -0.500 18.481 19.000 -0.032 0.000 0.818 325 A HN 0.581 nan 8.150 nan 0.000 0.443 326 E N -0.391 119.820 120.200 0.020 0.000 2.072 326 E HA -0.128 4.222 4.350 0.000 0.000 0.191 326 E C 2.030 178.647 176.600 0.028 0.000 0.985 326 E CA 0.889 57.301 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 0.591 nan 8.360 nan 0.000 0.452 327 L N 1.369 122.603 121.223 0.018 0.000 2.042 327 L HA -0.225 4.115 4.340 0.000 0.000 0.210 327 L C 2.708 179.598 176.870 0.033 0.000 1.076 327 L CA 1.652 56.498 54.840 0.009 0.000 0.749 327 L CB -0.507 41.550 42.059 -0.004 0.000 0.893 327 L HN 0.346 nan 8.230 nan 0.000 0.432 328 H N 0.546 119.603 119.070 -0.022 0.000 2.352 328 H HA -0.256 4.300 4.556 0.000 0.000 0.299 328 H C 2.348 177.673 175.328 -0.006 0.000 1.097 328 H CA 2.247 58.287 56.048 -0.014 0.000 1.311 328 H CB 0.029 29.782 29.762 -0.016 0.000 1.377 328 H HN 0.333 nan 8.280 nan 0.000 0.504 329 R N 0.382 120.983 120.500 0.169 0.000 2.066 329 R HA -0.101 4.240 4.340 0.000 0.000 0.232 329 R C 2.973 179.295 176.300 0.038 0.000 1.131 329 R CA 1.771 57.940 56.100 0.114 0.000 0.955 329 R CB -0.574 29.781 30.300 0.092 0.000 0.851 329 R HN 0.497 nan 8.270 nan 0.000 0.432 330 C N -0.565 118.747 119.300 0.019 0.000 2.446 330 C HA 0.159 4.619 4.460 0.000 0.000 0.279 330 C C 2.488 177.466 174.990 -0.020 0.000 1.366 330 C CA -0.016 59.005 59.018 0.005 0.000 1.763 330 C CB -0.821 26.918 27.740 -0.001 0.000 1.929 330 C HN 0.480 nan 8.230 nan 0.000 0.509 331 M N 1.537 121.107 119.600 -0.050 0.000 2.099 331 M HA -0.101 4.379 4.480 0.000 0.000 0.262 331 M C 2.507 178.757 176.300 -0.083 0.000 1.067 331 M CA 2.237 57.489 55.300 -0.079 0.000 1.124 331 M CB -0.745 31.781 32.600 -0.123 0.000 1.353 331 M HN 0.479 nan 8.290 nan 0.000 0.410 332 T N 1.063 115.554 114.554 -0.104 0.000 2.684 332 T HA -0.131 4.219 4.350 0.000 0.000 0.267 332 T C 1.710 176.419 174.700 0.016 0.000 1.036 332 T CA 1.112 63.176 62.100 -0.061 0.000 1.148 332 T CB -0.226 68.619 68.868 -0.038 0.000 0.863 332 T HN 0.112 nan 8.240 nan 0.000 0.436 333 L N 1.753 123.001 121.223 0.042 0.000 2.046 333 L HA -0.014 4.327 4.340 0.000 0.000 0.208 333 L C 2.712 179.633 176.870 0.085 0.000 1.077 333 L CA 1.783 56.693 54.840 0.116 0.000 0.747 333 L CB -1.223 40.903 42.059 0.111 0.000 0.896 333 L HN 0.397 nan 8.230 nan 0.000 0.432 334 S N -1.481 114.209 115.700 -0.016 0.000 2.527 334 S HA 0.224 4.694 4.470 0.000 0.000 0.222 334 S C 1.429 175.951 174.600 -0.130 0.000 0.985 334 S CA 0.396 58.528 58.200 -0.112 0.000 0.921 334 S CB -0.007 63.143 63.200 -0.084 0.000 0.772 334 S HN 0.548 nan 8.310 nan 0.000 0.529 335 G N 0.066 108.827 108.800 -0.065 0.000 2.140 335 G HA2 -0.198 3.762 3.960 0.000 0.000 0.211 335 G HA3 -0.198 3.762 3.960 0.000 0.000 0.211 335 G C -0.138 174.735 174.900 -0.046 0.000 1.013 335 G CA -0.342 44.728 45.100 -0.050 0.000 0.705 335 G HN 0.624 nan 8.290 nan 0.000 0.508 336 C N 1.214 120.483 119.300 -0.050 0.000 2.239 336 C HA 0.493 4.953 4.460 0.000 0.000 0.323 336 C C 1.581 176.537 174.990 -0.057 0.000 1.205 336 C CA -0.478 58.512 59.018 -0.046 0.000 1.584 336 C CB 1.183 28.897 27.740 -0.044 0.000 2.201 336 C HN 0.585 nan 8.230 nan 0.000 0.475 337 Q N 2.219 121.993 119.800 -0.044 0.000 2.167 337 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 337 Q C 0.956 176.927 176.000 -0.048 0.000 0.970 337 Q CA 1.468 57.243 55.803 -0.047 0.000 0.855 337 Q CB 0.349 29.071 28.738 -0.026 0.000 0.911 337 Q HN 0.894 nan 8.270 nan 0.000 0.438 338 S N -2.886 112.794 115.700 -0.034 0.000 2.651 338 S HA 0.351 4.821 4.470 0.000 0.000 0.279 338 S C 0.795 175.385 174.600 -0.017 0.000 1.148 338 S CA -0.390 57.795 58.200 -0.024 0.000 0.837 338 S CB 1.230 64.423 63.200 -0.011 0.000 1.138 338 S HN -0.109 nan 8.310 nan 0.000 0.478 339 V N 1.301 121.210 119.914 -0.008 0.000 2.469 339 V HA -0.131 3.989 4.120 0.000 0.000 0.251 339 V C 2.932 179.032 176.094 0.010 0.000 1.064 339 V CA 2.498 64.799 62.300 0.002 0.000 1.066 339 V CB -1.546 30.283 31.823 0.011 0.000 0.667 339 V HN 0.999 nan 8.190 nan 0.000 0.461 340 A N -0.580 122.246 122.820 0.009 0.000 2.019 340 A HA -0.191 4.129 4.320 0.000 0.000 0.219 340 A C 2.037 179.627 177.584 0.009 0.000 1.164 340 A CA 1.476 53.521 52.037 0.013 0.000 0.644 340 A CB -0.345 18.662 19.000 0.011 0.000 0.805 340 A HN 0.648 nan 8.150 nan 0.000 0.449 341 E N -0.651 119.550 120.200 0.002 0.000 2.489 341 E HA 0.151 4.501 4.350 0.000 0.000 0.193 341 E C -0.497 176.102 176.600 -0.001 0.000 1.057 341 E CA -0.233 56.166 56.400 -0.002 0.000 0.866 341 E CB 0.070 29.764 29.700 -0.010 0.000 0.916 341 E HN 0.615 nan 8.360 nan 0.000 0.500 342 I N 2.454 123.026 120.570 0.004 0.000 2.308 342 I HA 0.009 4.179 4.170 0.000 0.000 0.293 342 I C 0.468 176.598 176.117 0.022 0.000 1.078 342 I CA -0.190 61.114 61.300 0.008 0.000 1.292 342 I CB 0.404 38.411 38.000 0.011 0.000 1.423 342 I HN -0.044 nan 8.210 nan 0.000 0.493 343 S N 7.253 122.969 115.700 0.025 0.000 2.677 343 S HA 0.572 5.042 4.470 0.000 0.000 0.304 343 S C -1.952 172.690 174.600 0.070 0.000 1.108 343 S CA -1.419 56.808 58.200 0.044 0.000 0.944 343 S CB 2.037 65.259 63.200 0.036 0.000 1.127 343 S HN 0.356 nan 8.310 nan 0.000 0.511 344 P HA 0.008 nan 4.420 nan 0.000 0.231 344 P C 0.116 177.571 177.300 0.259 0.000 1.158 344 P CA 0.834 64.063 63.100 0.214 0.000 0.763 344 P CB -0.160 31.695 31.700 0.259 0.000 0.805 345 D N -0.433 120.054 120.400 0.146 0.000 2.310 345 D HA -0.082 4.559 4.640 0.000 0.000 0.212 345 D C 1.736 178.079 176.300 0.072 0.000 0.965 345 D CA 0.516 54.589 54.000 0.122 0.000 0.879 345 D CB -0.514 40.322 40.800 0.059 0.000 0.921 345 D HN 0.124 nan 8.370 nan 0.000 0.510 346 L N 0.316 121.563 121.223 0.039 0.000 2.313 346 L HA 0.023 4.363 4.340 0.000 0.000 0.214 346 L C 0.417 177.253 176.870 -0.057 0.000 1.119 346 L CA 0.665 55.496 54.840 -0.016 0.000 0.809 346 L CB 0.079 42.129 42.059 -0.015 0.000 0.933 346 L HN -0.117 nan 8.230 nan 0.000 0.449 347 I N 0.279 120.795 120.570 -0.091 0.000 2.365 347 I HA 0.158 4.328 4.170 0.000 0.000 0.291 347 I C 0.334 176.172 176.117 -0.464 0.000 1.004 347 I CA -0.380 60.722 61.300 -0.329 0.000 1.311 347 I CB 0.892 38.558 38.000 -0.555 0.000 1.401 347 I HN 0.103 nan 8.210 nan 0.000 0.491 348 Q N 5.472 125.048 119.800 -0.374 0.000 2.307 348 Q HA 0.362 4.702 4.340 0.000 0.000 0.259 348 Q C -1.382 174.400 176.000 -0.363 0.000 0.998 348 Q CA 0.385 56.045 55.803 -0.237 0.000 0.923 348 Q CB 0.398 29.063 28.738 -0.122 0.000 1.196 348 Q HN 0.342 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.951 119.950 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 58.001 58.000 0.001 0.000 1.383 349 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574