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_B 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 XXXXALKXXX XXXXXXXXXX DATA SEQUENCE XASFCWNDLS LLQSITRLPI ILKGILTKED AELAMKHNVQ GIVVSNHGGR DATA SEQUENCE QLDEVSASID ALREVVAAVK GKIEVYMDGG VRTGTDVLKA LALGARCIFL DATA SEQUENCE GRPILWGLAC KGEDGVKEVL DILTAELHRC MTLSGCQSVA EISPDLIQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.202 177.300 -0.164 0.000 1.155 1 P CA 0.000 63.025 63.100 -0.126 0.000 0.800 1 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 2 L N 1.453 122.531 121.223 -0.243 0.000 2.268 2 L HA 0.381 4.722 4.340 0.001 0.000 0.289 2 L C 1.435 178.258 176.870 -0.078 0.000 1.064 2 L CA -0.532 54.121 54.840 -0.312 0.000 0.824 2 L CB 1.376 42.926 42.059 -0.849 0.000 1.202 2 L HN 0.366 nan 8.230 nan 0.000 0.433 3 V N -0.380 119.528 119.914 -0.011 0.000 3.578 3 V HA 0.217 4.337 4.120 0.001 0.000 0.290 3 V C 0.434 176.588 176.094 0.099 0.000 1.376 3 V CA -0.108 62.221 62.300 0.049 0.000 1.083 3 V CB -0.090 31.740 31.823 0.013 0.000 0.911 3 V HN 0.872 nan 8.190 nan 0.000 0.433 4 C N -3.007 116.386 119.300 0.156 0.000 3.321 4 C HA 0.684 5.144 4.460 0.001 0.000 0.329 4 C C 0.877 176.041 174.990 0.290 0.000 1.394 4 C CA -0.617 58.500 59.018 0.165 0.000 1.291 4 C CB 0.952 28.748 27.740 0.093 0.000 1.606 4 C HN 0.164 nan 8.230 nan 0.000 0.463 5 L N 1.858 123.222 121.223 0.235 0.000 2.083 5 L HA 0.028 4.369 4.340 0.001 0.000 0.209 5 L C 2.859 179.932 176.870 0.340 0.000 1.083 5 L CA 2.730 57.772 54.840 0.336 0.000 0.752 5 L CB -1.037 41.184 42.059 0.270 0.000 0.899 5 L HN 0.966 nan 8.230 nan 0.000 0.433 6 A N -0.662 122.267 122.820 0.182 0.000 1.940 6 A HA -0.234 4.087 4.320 0.001 0.000 0.219 6 A C 2.014 179.591 177.584 -0.011 0.000 1.176 6 A CA 1.960 54.026 52.037 0.047 0.000 0.631 6 A CB -0.622 18.400 19.000 0.038 0.000 0.814 6 A HN 0.397 nan 8.150 nan 0.000 0.446 7 D N -0.849 119.578 120.400 0.044 0.000 2.117 7 D HA -0.110 4.531 4.640 0.001 0.000 0.197 7 D C 1.499 177.752 176.300 -0.078 0.000 0.987 7 D CA 1.044 55.017 54.000 -0.045 0.000 0.829 7 D CB -0.453 40.294 40.800 -0.088 0.000 0.961 7 D HN 0.496 nan 8.370 nan 0.000 0.460 8 F N 1.161 121.107 119.950 -0.007 0.000 2.216 8 F HA -0.070 4.458 4.527 0.001 0.000 0.300 8 F C 2.325 178.061 175.800 -0.107 0.000 1.085 8 F CA 0.888 58.919 58.000 0.051 0.000 1.326 8 F CB -0.087 39.035 39.000 0.203 0.000 1.027 8 F HN -0.123 nan 8.300 nan 0.000 0.497 9 K N 0.525 120.739 120.400 -0.309 0.000 2.001 9 K HA -0.141 4.179 4.320 0.001 0.000 0.208 9 K C 2.320 178.631 176.600 -0.482 0.000 1.048 9 K CA 1.240 56.910 56.287 -1.029 0.000 0.932 9 K CB -0.346 31.297 32.500 -1.429 0.000 0.715 9 K HN 0.170 nan 8.250 nan 0.000 0.437 10 A N 1.088 123.724 122.820 -0.307 0.000 1.908 10 A HA -0.226 4.095 4.320 0.001 0.000 0.218 10 A C 2.190 179.619 177.584 -0.260 0.000 1.181 10 A CA 1.678 53.559 52.037 -0.260 0.000 0.627 10 A CB -0.929 17.976 19.000 -0.158 0.000 0.818 10 A HN 0.546 nan 8.150 nan 0.000 0.445 11 H N -0.339 118.579 119.070 -0.253 0.000 2.403 11 H HA 0.075 4.632 4.556 0.001 0.000 0.298 11 H C 2.334 177.561 175.328 -0.168 0.000 1.059 11 H CA 1.302 57.226 56.048 -0.207 0.000 1.363 11 H CB -0.113 29.522 29.762 -0.212 0.000 1.410 11 H HN 0.420 nan 8.280 nan 0.000 0.528 12 A N 1.072 123.878 122.820 -0.022 0.000 1.908 12 A HA -0.272 4.049 4.320 0.001 0.000 0.218 12 A C 2.445 179.946 177.584 -0.138 0.000 1.181 12 A CA 1.978 54.071 52.037 0.093 0.000 0.627 12 A CB -0.873 18.334 19.000 0.345 0.000 0.818 12 A HN 0.620 nan 8.150 nan 0.000 0.445 13 Q N 0.012 119.410 119.800 -0.669 0.000 2.062 13 Q HA -0.281 4.059 4.340 0.001 0.000 0.209 13 Q C 1.950 177.636 176.000 -0.524 0.000 0.996 13 Q CA 2.482 57.610 55.803 -1.126 0.000 0.859 13 Q CB -0.226 27.567 28.738 -1.575 0.000 0.920 13 Q HN 0.709 nan 8.270 nan 0.000 0.415 14 K N -0.273 119.866 120.400 -0.436 0.000 2.063 14 K HA -0.197 4.123 4.320 0.001 0.000 0.208 14 K C 2.048 178.532 176.600 -0.193 0.000 1.048 14 K CA 1.528 57.628 56.287 -0.312 0.000 0.928 14 K CB -0.087 32.193 32.500 -0.367 0.000 0.713 14 K HN 0.178 nan 8.250 nan 0.000 0.442 15 Q N 0.319 120.026 119.800 -0.156 0.000 2.515 15 Q HA 0.147 4.487 4.340 0.001 0.000 0.212 15 Q C -0.262 175.772 176.000 0.056 0.000 0.970 15 Q CA 0.602 56.394 55.803 -0.019 0.000 0.941 15 Q CB 0.085 28.866 28.738 0.072 0.000 0.998 15 Q HN 0.218 nan 8.270 nan 0.000 0.518 16 L N -0.345 120.909 121.223 0.052 0.000 2.370 16 L HA 0.476 4.817 4.340 0.001 0.000 0.266 16 L C 0.005 176.939 176.870 0.107 0.000 1.002 16 L CA -1.148 53.774 54.840 0.137 0.000 0.818 16 L CB 2.011 44.241 42.059 0.284 0.000 1.325 16 L HN -0.093 nan 8.230 nan 0.000 0.418 17 S N 0.200 115.971 115.700 0.119 0.000 2.579 17 S HA 0.065 4.536 4.470 0.001 0.000 0.275 17 S C 0.886 175.581 174.600 0.158 0.000 1.345 17 S CA -0.490 57.768 58.200 0.097 0.000 1.031 17 S CB 1.271 64.516 63.200 0.075 0.000 0.892 17 S HN 0.790 nan 8.310 nan 0.000 0.529 18 K N 1.325 121.801 120.400 0.128 0.000 2.113 18 K HA -0.171 4.150 4.320 0.001 0.000 0.208 18 K C 1.782 178.505 176.600 0.204 0.000 1.047 18 K CA 1.944 58.340 56.287 0.182 0.000 0.928 18 K CB -0.910 31.659 32.500 0.116 0.000 0.716 18 K HN 0.790 nan 8.250 nan 0.000 0.446 19 T N 0.204 114.842 114.554 0.140 0.000 2.652 19 T HA -0.121 4.230 4.350 0.001 0.000 0.267 19 T C 2.009 176.813 174.700 0.173 0.000 1.039 19 T CA 1.874 64.045 62.100 0.119 0.000 1.153 19 T CB -0.267 68.638 68.868 0.061 0.000 0.863 19 T HN 0.239 nan 8.240 nan 0.000 0.428 20 S N -0.085 115.732 115.700 0.196 0.000 2.387 20 S HA -0.040 4.430 4.470 0.001 0.000 0.226 20 S C 1.590 176.401 174.600 0.352 0.000 1.026 20 S CA 0.536 58.893 58.200 0.262 0.000 0.972 20 S CB -0.339 62.999 63.200 0.230 0.000 0.814 20 S HN 0.627 nan 8.310 nan 0.000 0.477 21 W N 2.595 123.994 121.300 0.164 0.000 2.381 21 W HA -0.136 4.525 4.660 0.001 0.000 0.301 21 W C 0.939 177.541 176.519 0.139 0.000 1.205 21 W CA 1.204 58.641 57.345 0.154 0.000 1.285 21 W CB -0.276 29.243 29.460 0.097 0.000 1.133 21 W HN 0.251 nan 8.180 nan 0.000 0.521 22 D N 0.142 120.601 120.400 0.099 0.000 2.178 22 D HA -0.189 4.452 4.640 0.001 0.000 0.201 22 D C 1.780 178.047 176.300 -0.055 0.000 0.980 22 D CA 1.383 55.367 54.000 -0.026 0.000 0.842 22 D CB -0.940 39.911 40.800 0.085 0.000 0.948 22 D HN 0.228 nan 8.370 nan 0.000 0.472 23 F N 0.943 120.857 119.950 -0.061 0.000 2.186 23 F HA -0.034 4.494 4.527 0.001 0.000 0.299 23 F C 2.005 177.768 175.800 -0.062 0.000 1.090 23 F CA 0.945 58.925 58.000 -0.034 0.000 1.307 23 F CB -0.017 38.997 39.000 0.022 0.000 1.019 23 F HN -0.145 nan 8.300 nan 0.000 0.489 24 I N -0.029 120.393 120.570 -0.248 0.000 2.546 24 I HA -0.148 4.023 4.170 0.001 0.000 0.255 24 I C 2.093 177.960 176.117 -0.417 0.000 1.163 24 I CA 0.644 61.739 61.300 -0.343 0.000 1.457 24 I CB -0.362 37.558 38.000 -0.132 0.000 1.092 24 I HN 0.184 nan 8.210 nan 0.000 0.434 25 E N 0.989 120.877 120.200 -0.520 0.000 2.030 25 E HA -0.019 4.332 4.350 0.001 0.000 0.189 25 E C 1.604 177.935 176.600 -0.448 0.000 0.974 25 E CA 0.951 57.038 56.400 -0.522 0.000 0.807 25 E CB -0.490 28.855 29.700 -0.592 0.000 0.771 25 E HN 0.386 nan 8.360 nan 0.000 0.451 26 G N 4.346 112.931 108.800 -0.357 0.000 2.450 26 G HA2 -0.282 3.678 3.960 0.001 0.000 0.302 26 G HA3 -0.282 3.678 3.960 0.001 0.000 0.302 26 G C 0.159 174.927 174.900 -0.220 0.000 0.957 26 G CA 0.841 45.789 45.100 -0.253 0.000 1.005 26 G HN 0.256 nan 8.290 nan 0.000 0.514 27 E N -0.299 119.723 120.200 -0.297 0.000 2.392 27 E HA 0.497 4.848 4.350 0.001 0.000 0.264 27 E C 0.435 176.982 176.600 -0.088 0.000 1.024 27 E CA 0.096 56.374 56.400 -0.202 0.000 0.903 27 E CB 0.981 30.523 29.700 -0.263 0.000 0.963 27 E HN 0.886 nan 8.360 nan 0.000 0.432 28 A N 3.825 126.626 122.820 -0.032 0.000 2.327 28 A HA 0.278 4.599 4.320 0.001 0.000 0.283 28 A C 0.418 178.000 177.584 -0.004 0.000 1.127 28 A CA 0.030 52.056 52.037 -0.019 0.000 0.810 28 A CB 0.154 19.147 19.000 -0.011 0.000 1.066 28 A HN 0.838 nan 8.150 nan 0.000 0.492 29 D N 0.806 121.202 120.400 -0.006 0.000 3.740 29 D HA -0.225 4.416 4.640 0.001 0.000 0.147 29 D C 0.094 176.399 176.300 0.008 0.000 0.885 29 D CA 1.912 55.913 54.000 0.002 0.000 1.051 29 D CB -0.667 40.137 40.800 0.007 0.000 0.480 29 D HN 0.676 nan 8.370 nan 0.000 0.469 30 D N 1.329 121.739 120.400 0.018 0.000 2.371 30 D HA 0.224 4.865 4.640 0.001 0.000 0.221 30 D C 1.385 177.707 176.300 0.037 0.000 0.986 30 D CA 1.499 55.514 54.000 0.025 0.000 0.899 30 D CB -0.276 40.540 40.800 0.028 0.000 0.902 30 D HN 0.680 nan 8.370 nan 0.000 0.530 31 G N 1.195 110.019 108.800 0.040 0.000 2.273 31 G HA2 -0.282 3.679 3.960 0.001 0.000 0.280 31 G HA3 -0.282 3.679 3.960 0.001 0.000 0.280 31 G C 1.055 176.024 174.900 0.115 0.000 1.047 31 G CA 0.230 45.372 45.100 0.071 0.000 0.869 31 G HN 0.273 nan 8.290 nan 0.000 0.502 32 I N 0.417 121.040 120.570 0.088 0.000 2.233 32 I HA -0.077 4.094 4.170 0.001 0.000 0.243 32 I C 2.754 178.927 176.117 0.094 0.000 1.093 32 I CA 2.226 63.575 61.300 0.083 0.000 1.380 32 I CB -1.665 36.369 38.000 0.056 0.000 1.067 32 I HN 0.251 nan 8.210 nan 0.000 0.413 33 T N 0.544 115.156 114.554 0.096 0.000 2.821 33 T HA -0.214 4.137 4.350 0.001 0.000 0.267 33 T C 1.859 176.629 174.700 0.117 0.000 1.046 33 T CA 1.143 63.296 62.100 0.089 0.000 1.139 33 T CB -0.561 68.355 68.868 0.080 0.000 0.871 33 T HN 0.265 nan 8.240 nan 0.000 0.454 34 Y N 2.407 122.731 120.300 0.040 0.000 2.081 34 Y HA -0.243 4.307 4.550 0.001 0.000 0.280 34 Y C 2.618 178.557 175.900 0.065 0.000 1.163 34 Y CA 1.647 59.777 58.100 0.049 0.000 1.135 34 Y CB -0.586 37.899 38.460 0.041 0.000 0.970 34 Y HN 0.124 nan 8.280 nan 0.000 0.498 35 S N -0.464 115.281 115.700 0.075 0.000 2.371 35 S HA -0.159 4.311 4.470 0.001 0.000 0.224 35 S C 1.816 176.409 174.600 -0.012 0.000 1.029 35 S CA 1.160 59.361 58.200 0.000 0.000 0.978 35 S CB -0.329 62.929 63.200 0.097 0.000 0.833 35 S HN 0.496 nan 8.310 nan 0.000 0.466 36 E N 2.323 122.533 120.200 0.017 0.000 2.160 36 E HA -0.127 4.224 4.350 0.001 0.000 0.195 36 E C 1.683 178.277 176.600 -0.009 0.000 0.991 36 E CA 1.023 57.428 56.400 0.009 0.000 0.810 36 E CB -0.276 29.434 29.700 0.016 0.000 0.742 36 E HN 0.247 nan 8.360 nan 0.000 0.466 37 N N -0.062 118.627 118.700 -0.019 0.000 2.149 37 N HA -0.150 4.591 4.740 0.001 0.000 0.188 37 N C 1.719 177.274 175.510 0.075 0.000 1.019 37 N CA 1.306 54.353 53.050 -0.005 0.000 0.857 37 N CB -0.114 38.371 38.487 -0.004 0.000 0.997 37 N HN 0.331 nan 8.380 nan 0.000 0.426 38 I N 0.311 120.910 120.570 0.049 0.000 2.339 38 I HA -0.089 4.081 4.170 0.001 0.000 0.245 38 I C 2.244 178.436 176.117 0.126 0.000 1.096 38 I CA 0.567 61.941 61.300 0.124 0.000 1.408 38 I CB -0.288 37.730 38.000 0.031 0.000 1.092 38 I HN 0.005 nan 8.210 nan 0.000 0.423 39 A N 1.045 123.900 122.820 0.059 0.000 1.917 39 A HA -0.241 4.080 4.320 0.001 0.000 0.219 39 A C 2.516 180.124 177.584 0.040 0.000 1.182 39 A CA 2.064 54.131 52.037 0.049 0.000 0.633 39 A CB -0.876 18.142 19.000 0.030 0.000 0.819 39 A HN 0.447 nan 8.150 nan 0.000 0.448 40 A N -1.437 121.383 122.820 0.000 0.000 1.940 40 A HA -0.067 4.253 4.320 0.001 0.000 0.219 40 A C 2.031 179.571 177.584 -0.074 0.000 1.176 40 A CA 1.507 53.502 52.037 -0.070 0.000 0.631 40 A CB -0.721 18.186 19.000 -0.154 0.000 0.814 40 A HN 0.531 nan 8.150 nan 0.000 0.446 41 F N 0.147 120.091 119.950 -0.010 0.000 2.146 41 F HA -0.127 4.401 4.527 0.001 0.000 0.298 41 F C 2.329 178.120 175.800 -0.014 0.000 1.096 41 F CA 1.323 59.316 58.000 -0.012 0.000 1.275 41 F CB 0.117 39.111 39.000 -0.009 0.000 1.008 41 F HN 0.036 nan 8.300 nan 0.000 0.480 42 K N 0.517 121.034 120.400 0.195 0.000 2.209 42 K HA -0.101 4.220 4.320 0.001 0.000 0.204 42 K C 1.869 178.506 176.600 0.061 0.000 1.048 42 K CA 1.046 57.396 56.287 0.105 0.000 0.940 42 K CB -0.516 32.030 32.500 0.077 0.000 0.729 42 K HN 0.341 nan 8.250 nan 0.000 0.451 43 R N 0.505 121.031 120.500 0.044 0.000 2.115 43 R HA 0.067 4.407 4.340 0.001 0.000 0.230 43 R C 0.922 177.220 176.300 -0.002 0.000 1.111 43 R CA 0.362 56.471 56.100 0.014 0.000 0.976 43 R CB -0.341 29.958 30.300 -0.001 0.000 0.870 43 R HN 0.129 nan 8.270 nan 0.000 0.445 44 I N 2.552 123.122 120.570 -0.000 0.000 2.598 44 I HA -0.025 4.146 4.170 0.001 0.000 0.284 44 I C 0.444 176.543 176.117 -0.030 0.000 1.140 44 I CA 0.160 61.439 61.300 -0.034 0.000 1.420 44 I CB 0.360 38.343 38.000 -0.029 0.000 1.387 44 I HN -0.046 nan 8.210 nan 0.000 0.553 45 R N 6.856 127.317 120.500 -0.065 0.000 2.368 45 R HA 0.586 4.927 4.340 0.001 0.000 0.302 45 R C -0.633 175.623 176.300 -0.074 0.000 1.002 45 R CA -0.849 55.220 56.100 -0.052 0.000 0.929 45 R CB 1.286 31.558 30.300 -0.047 0.000 1.073 45 R HN 0.549 nan 8.270 nan 0.000 0.464 46 L N 3.053 124.247 121.223 -0.048 0.000 2.343 46 L HA 0.510 4.850 4.340 0.001 0.000 0.275 46 L C 0.626 177.460 176.870 -0.060 0.000 1.056 46 L CA -0.563 54.243 54.840 -0.056 0.000 0.804 46 L CB 1.055 43.091 42.059 -0.038 0.000 1.203 46 L HN 0.315 nan 8.230 nan 0.000 0.440 47 R N 2.998 123.454 120.500 -0.074 0.000 2.396 47 R HA 0.312 4.652 4.340 0.001 0.000 0.292 47 R C -2.425 173.796 176.300 -0.133 0.000 1.240 47 R CA -1.576 54.476 56.100 -0.080 0.000 1.270 47 R CB 0.822 31.091 30.300 -0.053 0.000 1.108 47 R HN 0.369 nan 8.270 nan 0.000 0.573 48 P HA 0.163 nan 4.420 nan 0.000 0.274 48 P C -0.737 176.263 177.300 -0.499 0.000 1.231 48 P CA -0.459 62.400 63.100 -0.401 0.000 0.790 48 P CB 1.024 32.366 31.700 -0.597 0.000 0.951 49 R N 2.259 122.485 120.500 -0.456 0.000 2.388 49 R HA 0.394 4.735 4.340 0.001 0.000 0.314 49 R C -0.247 175.886 176.300 -0.279 0.000 0.959 49 R CA -0.681 55.240 56.100 -0.299 0.000 0.851 49 R CB 0.307 30.527 30.300 -0.134 0.000 1.168 49 R HN 0.547 nan 8.270 nan 0.000 0.472 50 Y N 1.173 121.474 120.300 0.001 0.000 2.480 50 Y HA 0.315 4.866 4.550 0.001 0.000 0.323 50 Y C 1.617 177.517 175.900 0.001 0.000 1.267 50 Y CA -1.054 57.046 58.100 0.000 0.000 1.336 50 Y CB 0.885 39.345 38.460 0.001 0.000 1.361 50 Y HN 0.336 nan 8.280 nan 0.000 0.518 51 L N -0.128 121.218 121.223 0.204 0.000 3.865 51 L HA -0.280 4.061 4.340 0.001 0.000 0.408 51 L C -0.358 176.551 176.870 0.066 0.000 1.209 51 L CA 0.436 55.336 54.840 0.101 0.000 0.940 51 L CB -1.463 40.645 42.059 0.081 0.000 1.971 51 L HN 0.664 nan 8.230 nan 0.000 0.899 52 R N 0.108 120.646 120.500 0.063 0.000 2.668 52 R HA 0.364 4.705 4.340 0.001 0.000 0.279 52 R C 0.105 176.423 176.300 0.030 0.000 0.976 52 R CA -0.919 55.202 56.100 0.034 0.000 0.978 52 R CB 1.184 31.496 30.300 0.020 0.000 1.133 52 R HN -0.035 nan 8.270 nan 0.000 0.484 53 D N 2.108 122.519 120.400 0.019 0.000 2.344 53 D HA 0.016 4.657 4.640 0.001 0.000 0.253 53 D C 0.078 176.384 176.300 0.010 0.000 1.255 53 D CA 0.201 54.210 54.000 0.016 0.000 0.894 53 D CB 0.627 41.434 40.800 0.012 0.000 1.067 53 D HN 0.207 nan 8.370 nan 0.000 0.492 54 M N 2.770 122.378 119.600 0.013 0.000 2.655 54 M HA 0.037 4.518 4.480 0.001 0.000 0.311 54 M C 1.524 177.828 176.300 0.007 0.000 1.229 54 M CA -0.041 55.260 55.300 0.001 0.000 0.972 54 M CB -0.321 32.281 32.600 0.003 0.000 1.366 54 M HN 0.437 nan 8.290 nan 0.000 0.500 55 S N 0.036 115.745 115.700 0.014 0.000 2.423 55 S HA -0.005 4.465 4.470 0.001 0.000 0.231 55 S C 0.831 175.449 174.600 0.030 0.000 1.014 55 S CA 0.833 59.048 58.200 0.024 0.000 0.965 55 S CB 0.119 63.331 63.200 0.019 0.000 0.785 55 S HN 0.270 nan 8.310 nan 0.000 0.495 56 K N 1.896 122.305 120.400 0.015 0.000 2.572 56 K HA 0.527 4.847 4.320 0.001 0.000 0.244 56 K C -1.595 174.998 176.600 -0.011 0.000 0.965 56 K CA -0.341 55.958 56.287 0.019 0.000 0.943 56 K CB 1.824 34.333 32.500 0.015 0.000 1.154 56 K HN 0.089 nan 8.250 nan 0.000 0.447 57 V N 2.412 122.305 119.914 -0.034 0.000 2.370 57 V HA 0.176 4.296 4.120 0.001 0.000 0.283 57 V C -0.059 175.989 176.094 -0.076 0.000 1.023 57 V CA -0.761 61.449 62.300 -0.150 0.000 0.857 57 V CB 1.525 33.062 31.823 -0.476 0.000 0.985 57 V HN 0.506 nan 8.190 nan 0.000 0.443 58 D N 3.039 123.410 120.400 -0.048 0.000 2.274 58 D HA 0.241 4.882 4.640 0.001 0.000 0.239 58 D C 0.617 176.910 176.300 -0.011 0.000 1.104 58 D CA -0.031 53.967 54.000 -0.005 0.000 0.840 58 D CB 2.204 43.003 40.800 -0.002 0.000 1.100 58 D HN 0.515 nan 8.370 nan 0.000 0.477 59 T N 3.003 117.570 114.554 0.022 0.000 3.069 59 T HA 0.143 4.494 4.350 0.001 0.000 0.252 59 T C 0.858 175.563 174.700 0.007 0.000 1.053 59 T CA -0.081 62.029 62.100 0.016 0.000 0.964 59 T CB 0.187 69.089 68.868 0.057 0.000 1.005 59 T HN 0.256 nan 8.240 nan 0.000 0.532 60 R N 0.938 121.442 120.500 0.008 0.000 2.615 60 R HA 0.573 4.913 4.340 0.001 0.000 0.270 60 R C 0.035 176.339 176.300 0.007 0.000 1.081 60 R CA 0.012 56.114 56.100 0.003 0.000 1.154 60 R CB 0.963 31.264 30.300 0.002 0.000 1.063 60 R HN 0.082 nan 8.270 nan 0.000 0.519 61 T N -0.740 113.821 114.554 0.011 0.000 2.661 61 T HA 0.350 4.701 4.350 0.001 0.000 0.305 61 T C -1.572 173.151 174.700 0.038 0.000 1.441 61 T CA -0.576 61.541 62.100 0.028 0.000 0.999 61 T CB 1.557 70.448 68.868 0.038 0.000 1.650 61 T HN 0.745 nan 8.240 nan 0.000 0.489 62 T N 0.283 114.877 114.554 0.068 0.000 2.906 62 T HA 0.777 5.128 4.350 0.001 0.000 0.295 62 T C -0.760 174.043 174.700 0.172 0.000 1.061 62 T CA -0.842 61.312 62.100 0.090 0.000 1.000 62 T CB 1.082 69.991 68.868 0.069 0.000 1.103 62 T HN 0.890 nan 8.240 nan 0.000 0.486 63 I N -0.360 120.354 120.570 0.241 0.000 2.478 63 I HA 0.522 4.693 4.170 0.001 0.000 0.287 63 I C -0.346 176.051 176.117 0.467 0.000 1.042 63 I CA -0.968 60.571 61.300 0.398 0.000 1.067 63 I CB 2.021 40.241 38.000 0.366 0.000 1.233 63 I HN 0.609 nan 8.210 nan 0.000 0.431 64 Q N 4.273 124.328 119.800 0.426 0.000 2.468 64 Q HA -0.220 4.120 4.340 0.001 0.000 0.289 64 Q C 1.166 177.298 176.000 0.221 0.000 1.299 64 Q CA 1.284 57.288 55.803 0.334 0.000 0.838 64 Q CB -1.694 27.300 28.738 0.426 0.000 1.195 64 Q HN 1.634 nan 8.270 nan 0.000 0.456 65 G N -0.686 108.210 108.800 0.161 0.000 2.302 65 G HA2 -0.400 3.560 3.960 0.001 0.000 0.263 65 G HA3 -0.400 3.560 3.960 0.001 0.000 0.263 65 G C 0.149 175.063 174.900 0.024 0.000 0.995 65 G CA 0.953 46.102 45.100 0.082 0.000 0.622 65 G HN 0.474 nan 8.290 nan 0.000 0.538 66 Q N 1.240 121.043 119.800 0.005 0.000 2.267 66 Q HA 0.586 4.927 4.340 0.001 0.000 0.255 66 Q C 0.224 176.146 176.000 -0.131 0.000 0.923 66 Q CA -0.248 55.431 55.803 -0.207 0.000 0.925 66 Q CB 0.669 28.997 28.738 -0.684 0.000 1.195 66 Q HN 0.502 nan 8.270 nan 0.000 0.417 67 E N 3.899 124.013 120.200 -0.143 0.000 2.343 67 E HA 0.432 4.782 4.350 0.001 0.000 0.269 67 E C -0.665 175.897 176.600 -0.063 0.000 1.047 67 E CA -0.422 55.937 56.400 -0.068 0.000 0.874 67 E CB 0.569 30.236 29.700 -0.055 0.000 1.033 67 E HN 0.689 nan 8.360 nan 0.000 0.409 68 I N -0.202 120.361 120.570 -0.012 0.000 2.894 68 I HA 0.305 4.475 4.170 0.001 0.000 0.302 68 I C 0.617 176.725 176.117 -0.015 0.000 1.188 68 I CA -0.898 60.403 61.300 0.002 0.000 1.014 68 I CB 2.027 40.043 38.000 0.026 0.000 1.242 68 I HN 0.328 nan 8.210 nan 0.000 0.430 69 S N 2.263 117.949 115.700 -0.023 0.000 2.374 69 S HA 0.050 4.521 4.470 0.001 0.000 0.227 69 S C 0.725 175.309 174.600 -0.026 0.000 1.037 69 S CA 1.764 59.948 58.200 -0.026 0.000 1.024 69 S CB -0.349 62.830 63.200 -0.035 0.000 0.861 69 S HN 0.924 nan 8.310 nan 0.000 0.456 70 A N -0.065 122.727 122.820 -0.046 0.000 2.610 70 A HA 0.622 4.943 4.320 0.001 0.000 0.291 70 A C -3.036 174.498 177.584 -0.083 0.000 1.086 70 A CA -1.411 50.596 52.037 -0.049 0.000 0.677 70 A CB 0.529 19.499 19.000 -0.051 0.000 1.278 70 A HN -0.047 nan 8.150 nan 0.000 0.414 71 P HA 0.255 nan 4.420 nan 0.000 0.261 71 P C -0.878 176.314 177.300 -0.179 0.000 1.650 71 P CA 0.691 63.731 63.100 -0.100 0.000 0.846 71 P CB -0.601 31.081 31.700 -0.030 0.000 1.758 72 I N -0.156 120.282 120.570 -0.219 0.000 2.411 72 I HA 0.285 4.456 4.170 0.001 0.000 0.284 72 I C -0.071 175.826 176.117 -0.366 0.000 1.012 72 I CA -0.515 60.627 61.300 -0.263 0.000 1.119 72 I CB 1.279 39.173 38.000 -0.177 0.000 1.261 72 I HN 0.025 nan 8.210 nan 0.000 0.448 73 C N 5.551 124.509 119.300 -0.571 0.000 3.028 73 C HA 0.590 5.050 4.460 0.001 0.000 0.338 73 C C 0.080 174.848 174.990 -0.369 0.000 1.366 73 C CA -0.861 57.781 59.018 -0.626 0.000 1.610 73 C CB 2.053 29.093 27.740 -1.165 0.000 2.063 73 C HN 0.533 nan 8.230 nan 0.000 0.463 74 I N 1.939 122.418 120.570 -0.151 0.000 2.304 74 I HA 0.221 4.391 4.170 0.001 0.000 0.291 74 I C 0.435 176.717 176.117 0.274 0.000 1.018 74 I CA 0.561 61.894 61.300 0.055 0.000 1.260 74 I CB 0.961 38.999 38.000 0.063 0.000 1.390 74 I HN 0.571 nan 8.210 nan 0.000 0.475 75 S N 7.814 123.654 115.700 0.234 0.000 2.592 75 S HA 0.276 4.747 4.470 0.001 0.000 0.271 75 S C -2.168 172.472 174.600 0.066 0.000 1.326 75 S CA -1.018 57.256 58.200 0.122 0.000 1.024 75 S CB 0.746 63.964 63.200 0.029 0.000 0.921 75 S HN 0.413 nan 8.310 nan 0.000 0.527 76 P HA 0.120 nan 4.420 nan 0.000 0.267 76 P C -0.989 176.323 177.300 0.020 0.000 1.209 76 P CA -0.078 63.011 63.100 -0.018 0.000 0.763 76 P CB 0.161 31.767 31.700 -0.157 0.000 0.816 77 T N -0.127 114.519 114.554 0.153 0.000 2.991 77 T HA 0.634 4.985 4.350 0.001 0.000 0.303 77 T C -0.090 174.773 174.700 0.271 0.000 1.015 77 T CA -0.875 61.342 62.100 0.195 0.000 1.007 77 T CB 1.371 70.353 68.868 0.189 0.000 1.034 77 T HN 0.440 nan 8.240 nan 0.000 0.446 78 A N 2.661 125.604 122.820 0.206 0.000 2.386 78 A HA 0.638 4.959 4.320 0.001 0.000 0.246 78 A C 0.302 178.031 177.584 0.243 0.000 1.089 78 A CA -0.669 51.391 52.037 0.039 0.000 0.790 78 A CB -0.849 18.084 19.000 -0.112 0.000 1.042 78 A HN 1.219 nan 8.150 nan 0.000 0.497 79 F N -0.209 119.949 119.950 0.346 0.000 2.594 79 F HA -0.249 4.279 4.527 0.001 0.000 0.208 79 F C 1.096 177.144 175.800 0.413 0.000 1.032 79 F CA 1.222 59.402 58.000 0.300 0.000 0.877 79 F CB -1.853 37.253 39.000 0.176 0.000 0.814 79 F HN 0.817 nan 8.300 nan 0.000 0.844 80 H N -1.201 118.087 119.070 0.364 0.000 2.543 80 H HA -0.113 4.443 4.556 0.001 0.000 0.286 80 H C 2.000 177.540 175.328 0.353 0.000 1.037 80 H CA 0.659 56.905 56.048 0.329 0.000 1.250 80 H CB 0.275 30.205 29.762 0.281 0.000 1.373 80 H HN 0.518 nan 8.280 nan 0.000 0.580 81 S N 0.884 116.874 115.700 0.485 0.000 2.474 81 S HA -0.070 4.400 4.470 0.001 0.000 0.235 81 S C 2.086 176.851 174.600 0.274 0.000 0.997 81 S CA 0.558 58.980 58.200 0.371 0.000 0.949 81 S CB -0.141 63.234 63.200 0.292 0.000 0.766 81 S HN 0.501 nan 8.310 nan 0.000 0.517 82 I N -1.675 119.067 120.570 0.287 0.000 3.111 82 I HA 0.177 4.348 4.170 0.001 0.000 0.272 82 I C 1.775 178.049 176.117 0.262 0.000 1.268 82 I CA 0.774 62.206 61.300 0.219 0.000 1.467 82 I CB -0.214 37.911 38.000 0.208 0.000 1.087 82 I HN 0.173 nan 8.210 nan 0.000 0.467 83 A N 0.042 123.053 122.820 0.320 0.000 2.055 83 A HA 0.170 4.491 4.320 0.001 0.000 0.205 83 A C 0.688 178.551 177.584 0.465 0.000 1.235 83 A CA -0.051 52.200 52.037 0.356 0.000 0.822 83 A CB 0.191 19.384 19.000 0.321 0.000 0.903 83 A HN 0.664 nan 8.150 nan 0.000 0.473 84 W N -0.498 120.910 121.300 0.179 0.000 3.624 84 W HA 0.328 4.989 4.660 0.001 0.000 0.312 84 W C -3.022 173.605 176.519 0.179 0.000 1.203 84 W CA -1.350 56.089 57.345 0.156 0.000 1.225 84 W CB 1.336 30.877 29.460 0.134 0.000 1.321 84 W HN -0.016 nan 8.180 nan 0.000 0.506 85 P HA -0.221 nan 4.420 nan 0.000 0.216 85 P C 1.035 178.444 177.300 0.182 0.000 1.154 85 P CA 2.041 65.103 63.100 -0.063 0.000 0.865 85 P CB 0.315 31.853 31.700 -0.269 0.000 0.789 86 D N -1.615 118.903 120.400 0.196 0.000 2.350 86 D HA 0.004 4.645 4.640 0.001 0.000 0.216 86 D C 1.576 177.969 176.300 0.156 0.000 0.968 86 D CA 1.255 55.378 54.000 0.206 0.000 0.894 86 D CB -0.721 40.282 40.800 0.338 0.000 0.909 86 D HN 0.061 nan 8.370 nan 0.000 0.520 87 G N 0.995 110.048 108.800 0.421 0.000 2.627 87 G HA2 -0.446 3.515 3.960 0.001 0.000 0.312 87 G HA3 -0.446 3.515 3.960 0.001 0.000 0.312 87 G C 1.045 176.148 174.900 0.338 0.000 1.299 87 G CA 0.762 46.146 45.100 0.473 0.000 0.989 87 G HN 0.300 nan 8.290 nan 0.000 0.547 88 E N 0.647 121.025 120.200 0.298 0.000 2.267 88 E HA -0.019 4.332 4.350 0.001 0.000 0.197 88 E C 2.462 179.128 176.600 0.109 0.000 0.998 88 E CA 1.566 58.092 56.400 0.209 0.000 0.830 88 E CB -0.112 29.692 29.700 0.172 0.000 0.751 88 E HN 0.607 nan 8.360 nan 0.000 0.491 89 K N -0.033 120.333 120.400 -0.057 0.000 2.057 89 K HA -0.059 4.262 4.320 0.001 0.000 0.207 89 K C 2.244 178.831 176.600 -0.020 0.000 1.049 89 K CA 1.356 57.592 56.287 -0.085 0.000 0.931 89 K CB -0.115 32.239 32.500 -0.243 0.000 0.714 89 K HN -0.011 nan 8.250 nan 0.000 0.440 90 S N 0.371 116.081 115.700 0.016 0.000 2.368 90 S HA -0.106 4.365 4.470 0.001 0.000 0.224 90 S C 1.990 176.545 174.600 -0.075 0.000 1.029 90 S CA 1.578 59.772 58.200 -0.010 0.000 0.988 90 S CB -0.269 62.928 63.200 -0.005 0.000 0.838 90 S HN 0.350 nan 8.310 nan 0.000 0.462 91 T N 2.581 117.098 114.554 -0.062 0.000 2.652 91 T HA -0.103 4.248 4.350 0.001 0.000 0.267 91 T C 2.160 176.658 174.700 -0.337 0.000 1.039 91 T CA 1.327 63.291 62.100 -0.226 0.000 1.153 91 T CB -0.634 68.111 68.868 -0.205 0.000 0.863 91 T HN 0.460 nan 8.240 nan 0.000 0.428 92 A N 2.120 124.838 122.820 -0.169 0.000 1.892 92 A HA -0.210 4.110 4.320 0.001 0.000 0.218 92 A C 2.396 179.959 177.584 -0.035 0.000 1.188 92 A CA 1.778 53.819 52.037 0.005 0.000 0.631 92 A CB -0.600 18.497 19.000 0.162 0.000 0.822 92 A HN 0.461 nan 8.150 nan 0.000 0.447 93 R N -0.628 119.845 120.500 -0.045 0.000 2.083 93 R HA -0.110 4.230 4.340 0.001 0.000 0.237 93 R C 2.526 178.783 176.300 -0.071 0.000 1.137 93 R CA 1.308 57.381 56.100 -0.044 0.000 0.951 93 R CB -0.596 29.681 30.300 -0.038 0.000 0.851 93 R HN 0.525 nan 8.270 nan 0.000 0.434 94 A N 1.533 124.286 122.820 -0.111 0.000 1.877 94 A HA -0.128 4.193 4.320 0.001 0.000 0.216 94 A C 2.441 179.948 177.584 -0.129 0.000 1.186 94 A CA 1.763 53.722 52.037 -0.130 0.000 0.620 94 A CB -0.701 18.196 19.000 -0.171 0.000 0.822 94 A HN 0.409 nan 8.150 nan 0.000 0.443 95 A N -0.762 121.963 122.820 -0.158 0.000 1.902 95 A HA -0.235 4.085 4.320 0.001 0.000 0.217 95 A C 2.224 179.776 177.584 -0.053 0.000 1.181 95 A CA 1.906 53.867 52.037 -0.126 0.000 0.623 95 A CB -0.621 18.294 19.000 -0.143 0.000 0.818 95 A HN 0.703 nan 8.150 nan 0.000 0.443 96 Q N -0.409 119.374 119.800 -0.030 0.000 2.050 96 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 96 Q C 2.084 178.072 176.000 -0.020 0.000 0.980 96 Q CA 1.987 57.787 55.803 -0.006 0.000 0.840 96 Q CB -0.236 28.501 28.738 -0.002 0.000 0.898 96 Q HN 0.791 nan 8.270 nan 0.000 0.424 97 E N -0.594 119.583 120.200 -0.037 0.000 2.150 97 E HA -0.164 4.187 4.350 0.001 0.000 0.193 97 E C 1.579 178.151 176.600 -0.045 0.000 0.985 97 E CA 0.954 57.331 56.400 -0.040 0.000 0.814 97 E CB -0.124 29.549 29.700 -0.046 0.000 0.752 97 E HN 0.478 nan 8.360 nan 0.000 0.466 98 A N 0.940 123.725 122.820 -0.059 0.000 2.167 98 A HA -0.093 4.228 4.320 0.001 0.000 0.214 98 A C 0.887 178.441 177.584 -0.049 0.000 1.151 98 A CA 0.718 52.716 52.037 -0.065 0.000 0.735 98 A CB -0.511 18.433 19.000 -0.093 0.000 0.802 98 A HN 0.580 nan 8.150 nan 0.000 0.467 99 N N -0.906 117.776 118.700 -0.030 0.000 2.727 99 N HA -0.177 4.564 4.740 0.001 0.000 0.251 99 N C -0.508 175.007 175.510 0.007 0.000 1.040 99 N CA 0.601 53.649 53.050 -0.003 0.000 0.712 99 N CB -1.043 37.437 38.487 -0.013 0.000 0.912 99 N HN 0.606 nan 8.380 nan 0.000 0.545 100 I N -2.661 117.907 120.570 -0.004 0.000 3.239 100 I HA 0.541 4.712 4.170 0.001 0.000 0.314 100 I C 0.206 176.288 176.117 -0.059 0.000 1.126 100 I CA -1.135 60.140 61.300 -0.042 0.000 0.973 100 I CB 1.115 39.028 38.000 -0.145 0.000 1.252 100 I HN 0.075 nan 8.210 nan 0.000 0.463 101 C N 2.415 121.555 119.300 -0.267 0.000 2.514 101 C HA 0.564 5.025 4.460 0.001 0.000 0.392 101 C C -0.708 174.054 174.990 -0.380 0.000 1.294 101 C CA -0.058 58.576 59.018 -0.641 0.000 1.957 101 C CB -0.539 26.456 27.740 -1.241 0.000 2.541 101 C HN 0.695 nan 8.230 nan 0.000 0.569 102 Y N 6.244 126.284 120.300 -0.433 0.000 2.388 102 Y HA 0.552 5.103 4.550 0.001 0.000 0.328 102 Y C -0.641 175.181 175.900 -0.131 0.000 0.963 102 Y CA -1.086 56.888 58.100 -0.210 0.000 1.240 102 Y CB 0.864 39.256 38.460 -0.114 0.000 1.118 102 Y HN 0.493 nan 8.280 nan 0.000 0.484 103 V N 8.435 128.345 119.914 -0.006 0.000 2.389 103 V HA 0.218 4.339 4.120 0.001 0.000 0.264 103 V C 0.541 176.510 176.094 -0.209 0.000 1.049 103 V CA -0.452 61.798 62.300 -0.082 0.000 0.932 103 V CB 0.186 31.998 31.823 -0.018 0.000 1.011 103 V HN 0.639 nan 8.190 nan 0.000 0.475 104 I N 3.845 124.222 120.570 -0.321 0.000 2.441 104 I HA 0.178 4.349 4.170 0.001 0.000 0.287 104 I C 1.012 177.060 176.117 -0.115 0.000 1.049 104 I CA 0.376 61.505 61.300 -0.286 0.000 1.381 104 I CB 1.383 39.294 38.000 -0.149 0.000 1.409 104 I HN 0.663 nan 8.210 nan 0.000 0.523 105 S N 3.603 119.241 115.700 -0.103 0.000 2.584 105 S HA -0.013 4.458 4.470 0.001 0.000 0.270 105 S C 1.255 175.737 174.600 -0.197 0.000 1.346 105 S CA -0.201 57.904 58.200 -0.159 0.000 1.018 105 S CB 1.136 64.290 63.200 -0.075 0.000 0.899 105 S HN 0.695 nan 8.310 nan 0.000 0.542 106 S N 2.140 117.602 115.700 -0.396 0.000 2.522 106 S HA 0.095 4.566 4.470 0.001 0.000 0.227 106 S C -0.181 174.181 174.600 -0.396 0.000 0.986 106 S CA 0.434 58.352 58.200 -0.470 0.000 0.929 106 S CB -0.327 62.468 63.200 -0.675 0.000 0.769 106 S HN 0.737 nan 8.310 nan 0.000 0.529 107 Y N 1.567 121.807 120.300 -0.100 0.000 2.557 107 Y HA 0.617 5.168 4.550 0.001 0.000 0.352 107 Y C 0.493 176.104 175.900 -0.481 0.000 0.918 107 Y CA -1.357 56.565 58.100 -0.295 0.000 1.232 107 Y CB -0.536 37.621 38.460 -0.505 0.000 1.235 107 Y HN 0.202 nan 8.280 nan 0.000 0.596 108 A N -0.166 122.621 122.820 -0.056 0.000 2.346 108 A HA 0.357 4.678 4.320 0.001 0.000 0.252 108 A C 1.276 178.940 177.584 0.133 0.000 1.089 108 A CA 0.181 52.218 52.037 -0.001 0.000 0.797 108 A CB 0.485 19.521 19.000 0.060 0.000 1.047 108 A HN 0.438 nan 8.150 nan 0.000 0.494 109 S N -0.917 114.927 115.700 0.239 0.000 2.436 109 S HA 0.086 4.556 4.470 0.001 0.000 0.228 109 S C -0.126 174.460 174.600 -0.023 0.000 1.014 109 S CA 1.014 59.345 58.200 0.219 0.000 0.950 109 S CB -0.286 63.084 63.200 0.284 0.000 0.784 109 S HN 0.590 nan 8.310 nan 0.000 0.504 110 Y N 1.542 121.922 120.300 0.133 0.000 2.528 110 Y HA 0.455 5.006 4.550 0.001 0.000 0.335 110 Y C 0.739 176.690 175.900 0.085 0.000 1.093 110 Y CA -1.524 56.640 58.100 0.107 0.000 1.134 110 Y CB 0.792 39.316 38.460 0.107 0.000 1.253 110 Y HN -0.023 nan 8.280 nan 0.000 0.478 111 S N 0.986 116.813 115.700 0.210 0.000 2.584 111 S HA 0.146 4.617 4.470 0.001 0.000 0.270 111 S C 0.950 175.622 174.600 0.119 0.000 1.346 111 S CA -0.579 57.695 58.200 0.123 0.000 1.018 111 S CB 0.396 63.649 63.200 0.089 0.000 0.899 111 S HN 0.732 nan 8.310 nan 0.000 0.542 112 L N 0.526 121.776 121.223 0.045 0.000 2.127 112 L HA -0.131 4.210 4.340 0.001 0.000 0.211 112 L C 2.620 179.544 176.870 0.090 0.000 1.089 112 L CA 1.482 56.357 54.840 0.058 0.000 0.757 112 L CB -0.784 41.218 42.059 -0.095 0.000 0.899 112 L HN 0.680 nan 8.230 nan 0.000 0.434 113 E N 0.278 120.513 120.200 0.059 0.000 2.031 113 E HA -0.202 4.149 4.350 0.001 0.000 0.193 113 E C 1.881 178.520 176.600 0.065 0.000 0.994 113 E CA 1.338 57.770 56.400 0.053 0.000 0.800 113 E CB -0.242 29.481 29.700 0.040 0.000 0.752 113 E HN 0.375 nan 8.360 nan 0.000 0.447 114 D N 0.085 120.542 120.400 0.095 0.000 2.149 114 D HA -0.136 4.505 4.640 0.001 0.000 0.198 114 D C 2.050 178.390 176.300 0.067 0.000 0.990 114 D CA 0.860 54.921 54.000 0.102 0.000 0.839 114 D CB -0.189 40.728 40.800 0.196 0.000 0.948 114 D HN 0.211 nan 8.370 nan 0.000 0.460 115 I N 0.509 121.135 120.570 0.093 0.000 2.163 115 I HA -0.220 3.951 4.170 0.001 0.000 0.240 115 I C 2.490 178.636 176.117 0.048 0.000 1.081 115 I CA 0.645 61.995 61.300 0.082 0.000 1.353 115 I CB -0.269 37.817 38.000 0.142 0.000 1.054 115 I HN -0.125 nan 8.210 nan 0.000 0.407 116 V N 1.200 121.131 119.914 0.028 0.000 2.407 116 V HA -0.300 3.821 4.120 0.001 0.000 0.248 116 V C 2.731 178.815 176.094 -0.016 0.000 1.055 116 V CA 1.950 64.229 62.300 -0.035 0.000 1.049 116 V CB -1.049 30.735 31.823 -0.064 0.000 0.662 116 V HN 0.503 nan 8.190 nan 0.000 0.455 117 A N 0.060 122.883 122.820 0.005 0.000 1.940 117 A HA -0.131 4.190 4.320 0.001 0.000 0.219 117 A C 2.402 179.988 177.584 0.002 0.000 1.176 117 A CA 2.032 54.072 52.037 0.006 0.000 0.631 117 A CB -0.702 18.309 19.000 0.019 0.000 0.814 117 A HN 0.588 nan 8.150 nan 0.000 0.446 118 A N -1.179 121.643 122.820 0.002 0.000 2.015 118 A HA 0.402 4.723 4.320 0.001 0.000 0.219 118 A C 1.360 178.943 177.584 -0.002 0.000 1.163 118 A CA 1.584 53.619 52.037 -0.004 0.000 0.646 118 A CB -0.389 18.601 19.000 -0.016 0.000 0.806 118 A HN 1.430 nan 8.150 nan 0.000 0.448 119 A N -1.209 121.611 122.820 -0.001 0.000 3.409 119 A HA 0.587 4.908 4.320 0.001 0.000 0.282 119 A C -1.663 175.911 177.584 -0.015 0.000 1.064 119 A CA -0.765 51.270 52.037 -0.003 0.000 0.889 119 A CB 0.327 19.333 19.000 0.010 0.000 1.251 119 A HN 0.077 nan 8.150 nan 0.000 0.538 120 P HA -0.230 nan 4.420 nan 0.000 0.217 120 P C 0.911 178.192 177.300 -0.030 0.000 1.162 120 P CA 1.708 64.791 63.100 -0.028 0.000 0.901 120 P CB 0.344 32.034 31.700 -0.017 0.000 0.793 121 E N -1.069 119.121 120.200 -0.017 0.000 2.502 121 E HA 0.142 4.493 4.350 0.001 0.000 0.194 121 E C 1.118 177.723 176.600 0.009 0.000 1.062 121 E CA 0.044 56.439 56.400 -0.009 0.000 0.867 121 E CB -0.899 28.797 29.700 -0.008 0.000 0.888 121 E HN 0.159 nan 8.360 nan 0.000 0.510 122 G N 0.764 109.569 108.800 0.009 0.000 2.340 122 G HA2 0.031 3.992 3.960 0.001 0.000 0.245 122 G HA3 0.031 3.992 3.960 0.001 0.000 0.245 122 G C -0.661 174.297 174.900 0.097 0.000 1.294 122 G CA -0.478 44.650 45.100 0.046 0.000 0.896 122 G HN 0.290 nan 8.290 nan 0.000 0.522 123 F N 4.538 124.460 119.950 -0.046 0.000 2.472 123 F HA 0.486 5.014 4.527 0.001 0.000 0.364 123 F C 0.931 176.703 175.800 -0.046 0.000 1.090 123 F CA -1.109 56.868 58.000 -0.039 0.000 1.188 123 F CB 0.461 39.435 39.000 -0.043 0.000 1.105 123 F HN 0.581 nan 8.300 nan 0.000 0.536 124 R N 4.800 125.255 120.500 -0.076 0.000 2.680 124 R HA 0.448 4.789 4.340 0.001 0.000 0.269 124 R C -2.210 174.190 176.300 0.166 0.000 1.026 124 R CA -0.976 54.992 56.100 -0.219 0.000 0.889 124 R CB 1.181 31.319 30.300 -0.270 0.000 1.241 124 R HN 0.461 nan 8.270 nan 0.000 0.463 125 W N 1.313 122.577 121.300 -0.060 0.000 2.671 125 W HA 0.581 5.241 4.660 0.001 0.000 0.360 125 W C -0.900 175.765 176.519 0.244 0.000 1.128 125 W CA -1.438 55.964 57.345 0.095 0.000 1.184 125 W CB 1.220 30.635 29.460 -0.076 0.000 1.415 125 W HN 0.451 nan 8.180 nan 0.000 0.604 126 F N 2.639 122.664 119.950 0.126 0.000 2.507 126 F HA 0.296 4.824 4.527 0.001 0.000 0.328 126 F C -0.165 175.488 175.800 -0.246 0.000 1.136 126 F CA -1.123 56.735 58.000 -0.237 0.000 0.930 126 F CB 1.365 39.939 39.000 -0.711 0.000 1.166 126 F HN 0.136 nan 8.300 nan 0.000 0.436 127 Q N 7.005 126.323 119.800 -0.803 0.000 2.360 127 Q HA 0.342 4.683 4.340 0.001 0.000 0.254 127 Q C -2.040 173.155 176.000 -1.343 0.000 0.975 127 Q CA -0.642 54.652 55.803 -0.848 0.000 0.912 127 Q CB 1.356 29.735 28.738 -0.598 0.000 1.212 127 Q HN 0.790 nan 8.270 nan 0.000 0.452 128 L N 5.783 126.320 121.223 -1.144 0.000 2.325 128 L HA 0.386 4.726 4.340 0.001 0.000 0.281 128 L C -1.690 174.785 176.870 -0.658 0.000 1.004 128 L CA -0.518 53.747 54.840 -0.960 0.000 0.823 128 L CB 1.134 42.785 42.059 -0.679 0.000 1.236 128 L HN 0.493 nan 8.230 nan 0.000 0.415 129 Y N 5.336 125.349 120.300 -0.479 0.000 2.486 129 Y HA 0.287 4.838 4.550 0.001 0.000 0.348 129 Y C 0.626 176.338 175.900 -0.312 0.000 1.000 129 Y CA -0.318 57.554 58.100 -0.380 0.000 1.253 129 Y CB 1.046 39.309 38.460 -0.329 0.000 1.140 129 Y HN 0.592 nan 8.280 nan 0.000 0.526 130 M N 4.434 123.870 119.600 -0.274 0.000 2.249 130 M HA 0.074 4.555 4.480 0.001 0.000 0.340 130 M C -0.320 175.851 176.300 -0.216 0.000 1.166 130 M CA 0.717 55.825 55.300 -0.320 0.000 1.115 130 M CB 0.213 32.458 32.600 -0.591 0.000 1.606 130 M HN 0.515 nan 8.290 nan 0.000 0.448 131 K N 1.008 121.258 120.400 -0.251 0.000 2.279 131 K HA 0.490 4.811 4.320 0.001 0.000 0.238 131 K C 0.838 177.257 176.600 -0.301 0.000 1.084 131 K CA -0.803 55.328 56.287 -0.260 0.000 0.885 131 K CB 1.352 33.617 32.500 -0.391 0.000 1.319 131 K HN 0.566 nan 8.250 nan 0.000 0.494 132 S N 0.551 116.122 115.700 -0.216 0.000 2.371 132 S HA -0.111 4.360 4.470 0.001 0.000 0.224 132 S C 0.381 174.884 174.600 -0.161 0.000 1.029 132 S CA 1.007 59.120 58.200 -0.145 0.000 0.978 132 S CB -0.122 63.046 63.200 -0.054 0.000 0.833 132 S HN 0.530 nan 8.310 nan 0.000 0.466 133 D N 0.037 120.356 120.400 -0.134 0.000 2.346 133 D HA 0.077 4.718 4.640 0.001 0.000 0.260 133 D C -0.469 175.808 176.300 -0.039 0.000 1.252 133 D CA -0.295 53.696 54.000 -0.015 0.000 0.895 133 D CB 0.206 41.022 40.800 0.026 0.000 1.097 133 D HN 0.282 nan 8.370 nan 0.000 0.489 134 W N 2.504 123.868 121.300 0.107 0.000 3.096 134 W HA 0.025 4.686 4.660 0.001 0.000 0.241 134 W C 1.437 178.016 176.519 0.100 0.000 1.316 134 W CA -0.257 57.153 57.345 0.109 0.000 1.520 134 W CB 0.375 29.884 29.460 0.082 0.000 1.128 134 W HN 0.427 nan 8.180 nan 0.000 0.707 135 D N -0.897 119.640 120.400 0.229 0.000 2.269 135 D HA -0.114 4.527 4.640 0.001 0.000 0.220 135 D C 1.844 178.225 176.300 0.134 0.000 0.962 135 D CA 0.768 54.868 54.000 0.168 0.000 0.884 135 D CB -0.601 40.282 40.800 0.139 0.000 1.023 135 D HN 0.147 nan 8.370 nan 0.000 0.484 136 F N 2.698 122.645 119.950 -0.006 0.000 2.095 136 F HA -0.179 4.349 4.527 0.001 0.000 0.298 136 F C 1.844 177.613 175.800 -0.052 0.000 1.104 136 F CA 1.601 59.581 58.000 -0.033 0.000 1.232 136 F CB -0.528 38.437 39.000 -0.057 0.000 0.987 136 F HN -0.122 nan 8.300 nan 0.000 0.475 137 N N 0.544 119.332 118.700 0.146 0.000 2.036 137 N HA -0.282 4.458 4.740 0.001 0.000 0.195 137 N C 1.839 177.320 175.510 -0.049 0.000 1.037 137 N CA 1.881 54.916 53.050 -0.025 0.000 0.855 137 N CB -0.352 37.991 38.487 -0.239 0.000 1.033 137 N HN 0.450 nan 8.380 nan 0.000 0.423 138 K N 1.031 121.471 120.400 0.066 0.000 2.211 138 K HA -0.124 4.196 4.320 0.001 0.000 0.203 138 K C 1.711 178.293 176.600 -0.030 0.000 1.050 138 K CA 1.180 57.510 56.287 0.071 0.000 0.945 138 K CB -0.050 32.533 32.500 0.139 0.000 0.732 138 K HN 0.259 nan 8.250 nan 0.000 0.451 139 Q N -0.163 119.580 119.800 -0.095 0.000 2.172 139 Q HA 0.048 4.389 4.340 0.001 0.000 0.200 139 Q C 2.159 178.019 176.000 -0.234 0.000 0.964 139 Q CA 1.008 56.725 55.803 -0.143 0.000 0.855 139 Q CB 0.042 28.695 28.738 -0.142 0.000 0.918 139 Q HN 0.331 nan 8.270 nan 0.000 0.444 140 M N -0.204 119.174 119.600 -0.369 0.000 2.175 140 M HA -0.115 4.366 4.480 0.001 0.000 0.264 140 M C 2.197 178.368 176.300 -0.215 0.000 1.063 140 M CA 1.083 56.156 55.300 -0.378 0.000 1.119 140 M CB -0.449 31.854 32.600 -0.494 0.000 1.377 140 M HN 0.098 nan 8.290 nan 0.000 0.415 141 V N 0.389 120.226 119.914 -0.128 0.000 2.307 141 V HA -0.277 3.844 4.120 0.001 0.000 0.245 141 V C 2.333 178.386 176.094 -0.068 0.000 1.045 141 V CA 1.603 63.868 62.300 -0.059 0.000 1.024 141 V CB -0.797 31.025 31.823 -0.003 0.000 0.651 141 V HN 0.513 nan 8.190 nan 0.000 0.449 142 Q N -0.396 119.367 119.800 -0.063 0.000 2.124 142 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 142 Q C 2.470 178.429 176.000 -0.067 0.000 0.977 142 Q CA 1.622 57.398 55.803 -0.045 0.000 0.850 142 Q CB -0.277 28.441 28.738 -0.034 0.000 0.901 142 Q HN 0.535 nan 8.270 nan 0.000 0.429 143 R N 0.414 120.842 120.500 -0.120 0.000 2.096 143 R HA -0.124 4.217 4.340 0.001 0.000 0.235 143 R C 2.085 178.291 176.300 -0.158 0.000 1.127 143 R CA 1.164 57.180 56.100 -0.141 0.000 0.968 143 R CB -0.136 30.042 30.300 -0.202 0.000 0.861 143 R HN 0.230 nan 8.270 nan 0.000 0.440 144 A N 0.914 123.589 122.820 -0.242 0.000 1.872 144 A HA -0.137 4.184 4.320 0.001 0.000 0.214 144 A C 1.885 179.504 177.584 0.057 0.000 1.187 144 A CA 1.364 53.227 52.037 -0.290 0.000 0.614 144 A CB -0.392 18.324 19.000 -0.473 0.000 0.826 144 A HN 0.459 nan 8.150 nan 0.000 0.442 145 E N -0.175 120.039 120.200 0.024 0.000 2.085 145 E HA -0.155 4.196 4.350 0.001 0.000 0.194 145 E C 2.272 178.913 176.600 0.068 0.000 0.994 145 E CA 1.023 57.463 56.400 0.067 0.000 0.801 145 E CB -0.284 29.436 29.700 0.032 0.000 0.743 145 E HN 0.618 nan 8.360 nan 0.000 0.453 146 A N 0.933 123.775 122.820 0.037 0.000 1.902 146 A HA -0.132 4.189 4.320 0.001 0.000 0.217 146 A C 2.061 179.673 177.584 0.047 0.000 1.181 146 A CA 1.003 53.057 52.037 0.028 0.000 0.623 146 A CB -0.477 18.525 19.000 0.003 0.000 0.818 146 A HN 0.159 nan 8.150 nan 0.000 0.443 147 L N -1.244 120.035 121.223 0.093 0.000 2.610 147 L HA 0.146 4.487 4.340 0.001 0.000 0.232 147 L C 1.695 178.581 176.870 0.026 0.000 1.149 147 L CA 0.578 55.480 54.840 0.104 0.000 0.872 147 L CB -0.168 42.032 42.059 0.235 0.000 0.992 147 L HN 0.627 nan 8.230 nan 0.000 0.447 148 G N -0.956 107.885 108.800 0.068 0.000 2.176 148 G HA2 -0.276 3.684 3.960 0.001 0.000 0.232 148 G HA3 -0.276 3.684 3.960 0.001 0.000 0.232 148 G C 0.160 175.067 174.900 0.011 0.000 0.986 148 G CA -0.609 44.491 45.100 -0.000 0.000 0.643 148 G HN 0.135 nan 8.290 nan 0.000 0.522 149 F N 1.377 121.348 119.950 0.035 0.000 2.578 149 F HA 0.359 4.887 4.527 0.001 0.000 0.376 149 F C 1.736 177.610 175.800 0.124 0.000 1.085 149 F CA 0.527 58.579 58.000 0.087 0.000 1.260 149 F CB 0.780 39.805 39.000 0.041 0.000 1.095 149 F HN -0.057 nan 8.300 nan 0.000 0.573 150 K N 2.348 122.976 120.400 0.381 0.000 2.387 150 K HA 0.535 4.856 4.320 0.001 0.000 0.198 150 K C -0.121 176.541 176.600 0.102 0.000 1.022 150 K CA 0.084 56.560 56.287 0.314 0.000 1.128 150 K CB 0.253 33.064 32.500 0.519 0.000 0.853 150 K HN 0.641 nan 8.250 nan 0.000 0.523 151 A N 0.758 123.550 122.820 -0.047 0.000 2.590 151 A HA 0.481 4.802 4.320 0.001 0.000 0.294 151 A C -2.229 175.196 177.584 -0.264 0.000 1.046 151 A CA -0.823 50.950 52.037 -0.439 0.000 0.684 151 A CB 1.000 19.113 19.000 -1.478 0.000 1.279 151 A HN 0.070 nan 8.150 nan 0.000 0.415 152 L N 1.309 122.370 121.223 -0.271 0.000 2.313 152 L HA 0.675 5.016 4.340 0.001 0.000 0.283 152 L C -0.697 176.016 176.870 -0.261 0.000 1.013 152 L CA -0.382 54.344 54.840 -0.190 0.000 0.816 152 L CB 1.787 43.770 42.059 -0.128 0.000 1.236 152 L HN 0.535 nan 8.230 nan 0.000 0.419 153 V N 5.749 125.500 119.914 -0.273 0.000 2.398 153 V HA 0.466 4.587 4.120 0.001 0.000 0.286 153 V C -0.182 175.696 176.094 -0.360 0.000 1.026 153 V CA -0.599 61.539 62.300 -0.271 0.000 0.868 153 V CB 1.645 33.345 31.823 -0.204 0.000 0.982 153 V HN 0.407 nan 8.190 nan 0.000 0.443 154 I N 3.909 124.298 120.570 -0.302 0.000 2.355 154 I HA 0.310 4.481 4.170 0.001 0.000 0.288 154 I C 0.473 176.404 176.117 -0.310 0.000 0.999 154 I CA -0.091 60.992 61.300 -0.361 0.000 1.163 154 I CB 1.503 39.324 38.000 -0.298 0.000 1.316 154 I HN 0.491 nan 8.210 nan 0.000 0.454 155 T N 7.273 121.593 114.554 -0.390 0.000 2.728 155 T HA 0.338 4.688 4.350 0.001 0.000 0.296 155 T C 1.621 176.247 174.700 -0.122 0.000 0.940 155 T CA -0.266 61.690 62.100 -0.240 0.000 1.013 155 T CB 0.727 69.426 68.868 -0.281 0.000 0.912 155 T HN 0.590 nan 8.240 nan 0.000 0.484 156 I N 0.716 121.242 120.570 -0.073 0.000 3.783 156 I HA 0.192 4.363 4.170 0.001 0.000 0.310 156 I C 1.070 177.184 176.117 -0.004 0.000 1.274 156 I CA 0.030 61.296 61.300 -0.055 0.000 1.294 156 I CB -0.012 37.914 38.000 -0.123 0.000 1.051 156 I HN 0.368 nan 8.210 nan 0.000 0.435 157 D N 0.545 120.970 120.400 0.042 0.000 2.336 157 D HA 0.019 4.660 4.640 0.001 0.000 0.228 157 D C 0.314 176.617 176.300 0.006 0.000 1.120 157 D CA 0.077 54.101 54.000 0.039 0.000 0.839 157 D CB -0.171 40.672 40.800 0.073 0.000 0.932 157 D HN 0.198 nan 8.370 nan 0.000 0.509 158 T N 1.362 115.939 114.554 0.037 0.000 3.624 158 T HA 0.196 4.547 4.350 0.001 0.000 0.244 158 T C -1.723 172.972 174.700 -0.009 0.000 1.063 158 T CA -0.809 61.286 62.100 -0.009 0.000 1.252 158 T CB 1.358 70.262 68.868 0.060 0.000 1.021 158 T HN 0.089 nan 8.240 nan 0.000 0.590 159 P HA 0.089 nan 4.420 nan 0.000 0.220 159 P C 0.499 177.776 177.300 -0.039 0.000 1.148 159 P CA 0.635 63.729 63.100 -0.010 0.000 0.803 159 P CB 0.722 32.422 31.700 -0.000 0.000 0.782 160 V N -0.723 119.158 119.914 -0.054 0.000 3.147 160 V HA 0.312 4.433 4.120 0.001 0.000 0.306 160 V C -0.892 175.151 176.094 -0.084 0.000 1.209 160 V CA -1.412 60.849 62.300 -0.065 0.000 1.023 160 V CB 2.387 34.183 31.823 -0.045 0.000 1.059 160 V HN -0.211 nan 8.190 nan 0.000 0.435 161 L N 3.683 124.854 121.223 -0.085 0.000 2.397 161 L HA 0.475 4.816 4.340 0.001 0.000 0.271 161 L C 1.215 178.040 176.870 -0.075 0.000 1.148 161 L CA 0.459 55.245 54.840 -0.089 0.000 0.825 161 L CB 0.914 42.933 42.059 -0.067 0.000 1.117 161 L HN 0.864 nan 8.230 nan 0.000 0.456 162 G N 1.372 110.118 108.800 -0.091 0.000 2.664 162 G HA2 -0.082 3.879 3.960 0.001 0.000 0.242 162 G HA3 -0.082 3.879 3.960 0.001 0.000 0.242 162 G C -0.019 174.857 174.900 -0.040 0.000 1.225 162 G CA -0.416 44.643 45.100 -0.068 0.000 0.849 162 G HN 0.821 nan 8.290 nan 0.000 0.581 163 N N 0.586 119.268 118.700 -0.029 0.000 2.555 163 N HA 0.098 4.839 4.740 0.001 0.000 0.244 163 N C -0.230 175.270 175.510 -0.017 0.000 1.114 163 N CA -0.320 52.719 53.050 -0.018 0.000 0.963 163 N CB 0.097 38.576 38.487 -0.014 0.000 1.276 163 N HN 0.303 nan 8.380 nan 0.000 0.510 164 R N 2.817 123.309 120.500 -0.014 0.000 2.296 164 R HA 0.172 4.512 4.340 0.001 0.000 0.327 164 R C 1.281 177.578 176.300 -0.006 0.000 1.137 164 R CA -0.333 55.757 56.100 -0.017 0.000 1.020 164 R CB 0.730 31.022 30.300 -0.013 0.000 1.110 164 R HN 0.459 nan 8.270 nan 0.000 0.499 165 R N 1.490 121.984 120.500 -0.010 0.000 2.119 165 R HA -0.240 4.101 4.340 0.001 0.000 0.246 165 R C 1.671 177.973 176.300 0.004 0.000 1.146 165 R CA 1.725 57.824 56.100 -0.002 0.000 0.962 165 R CB -0.124 30.174 30.300 -0.003 0.000 0.863 165 R HN 0.465 nan 8.270 nan 0.000 0.442 166 R N 0.528 121.028 120.500 0.001 0.000 2.080 166 R HA -0.143 4.198 4.340 0.001 0.000 0.236 166 R C 1.912 178.231 176.300 0.030 0.000 1.137 166 R CA 1.809 57.918 56.100 0.015 0.000 0.943 166 R CB -0.383 29.921 30.300 0.007 0.000 0.846 166 R HN 0.249 nan 8.270 nan 0.000 0.431 167 D N 0.543 120.967 120.400 0.041 0.000 2.133 167 D HA -0.165 4.476 4.640 0.001 0.000 0.195 167 D C 1.756 178.074 176.300 0.030 0.000 0.997 167 D CA 1.346 55.382 54.000 0.060 0.000 0.840 167 D CB -0.132 40.727 40.800 0.097 0.000 0.947 167 D HN 0.218 nan 8.370 nan 0.000 0.452 168 K N 0.292 120.703 120.400 0.019 0.000 2.057 168 K HA -0.055 4.266 4.320 0.001 0.000 0.207 168 K C 2.263 178.867 176.600 0.007 0.000 1.049 168 K CA 0.770 57.062 56.287 0.007 0.000 0.931 168 K CB -0.042 32.459 32.500 0.003 0.000 0.714 168 K HN 0.053 nan 8.250 nan 0.000 0.440 169 R N 0.646 121.153 120.500 0.011 0.000 2.148 169 R HA -0.031 4.310 4.340 0.001 0.000 0.227 169 R C 1.253 177.561 176.300 0.013 0.000 1.103 169 R CA 0.932 57.039 56.100 0.011 0.000 0.983 169 R CB -0.063 30.245 30.300 0.014 0.000 0.874 169 R HN 0.206 nan 8.270 nan 0.000 0.451 170 N N 1.083 119.794 118.700 0.018 0.000 2.336 170 N HA -0.038 4.702 4.740 0.001 0.000 0.189 170 N C -0.286 175.227 175.510 0.004 0.000 1.113 170 N CA 0.250 53.310 53.050 0.018 0.000 0.858 170 N CB 0.441 38.948 38.487 0.033 0.000 0.970 170 N HN 0.187 nan 8.380 nan 0.000 0.471 171 Q N 0.490 120.289 119.800 -0.000 0.000 2.461 171 Q HA -0.229 4.111 4.340 0.001 0.000 0.273 171 Q C -0.051 175.934 176.000 -0.024 0.000 1.163 171 Q CA 0.375 56.171 55.803 -0.012 0.000 0.929 171 Q CB -2.038 26.692 28.738 -0.014 0.000 1.334 171 Q HN 0.393 nan 8.270 nan 0.000 0.499 172 L N -1.942 119.268 121.223 -0.021 0.000 7.382 172 L HA -0.444 3.897 4.340 0.001 0.000 0.055 172 L C 0.944 177.773 176.870 -0.068 0.000 1.434 172 L CA 1.534 56.344 54.840 -0.049 0.000 1.563 172 L CB -1.155 40.865 42.059 -0.065 0.000 2.813 172 L HN 0.805 nan 8.230 nan 0.000 1.135 173 N N -1.676 116.961 118.700 -0.106 0.000 3.198 173 N HA -0.148 4.593 4.740 0.001 0.000 0.241 173 N C -0.623 174.795 175.510 -0.153 0.000 1.088 173 N CA 0.716 53.699 53.050 -0.112 0.000 0.865 173 N CB -1.588 36.855 38.487 -0.073 0.000 1.115 173 N HN 0.538 nan 8.380 nan 0.000 0.538 174 L N 1.880 122.966 121.223 -0.229 0.000 2.919 174 L HA -0.010 4.331 4.340 0.001 0.000 0.289 174 L C -0.139 176.567 176.870 -0.273 0.000 1.050 174 L CA 1.356 56.003 54.840 -0.322 0.000 1.071 174 L CB -0.142 41.585 42.059 -0.553 0.000 1.499 174 L HN 0.109 nan 8.230 nan 0.000 0.443 175 E N 4.819 124.910 120.200 -0.180 0.000 2.149 175 E HA 0.512 4.863 4.350 0.001 0.000 0.255 175 E C 0.084 176.627 176.600 -0.096 0.000 0.888 175 E CA -0.209 56.112 56.400 -0.133 0.000 0.742 175 E CB 1.236 30.884 29.700 -0.088 0.000 1.164 175 E HN 0.633 nan 8.360 nan 0.000 0.422 186 L N 2.013 123.211 121.223 -0.042 0.000 2.593 186 L HA 0.279 4.619 4.340 0.001 0.000 0.287 186 L C 1.420 178.213 176.870 -0.129 0.000 1.243 186 L CA 0.812 55.601 54.840 -0.085 0.000 0.890 186 L CB 0.378 42.355 42.059 -0.136 0.000 1.134 186 L HN 1.109 nan 8.230 nan 0.000 0.502 203 S N 0.813 116.557 115.700 0.074 0.000 2.847 203 S HA 0.306 4.777 4.470 0.001 0.000 0.254 203 S C -0.073 174.590 174.600 0.104 0.000 1.039 203 S CA -0.178 58.065 58.200 0.072 0.000 1.113 203 S CB -0.397 62.838 63.200 0.058 0.000 1.092 203 S HN 1.038 nan 8.310 nan 0.000 0.620 204 F N 3.795 123.736 119.950 -0.015 0.000 2.612 204 F HA 0.273 4.800 4.527 0.001 0.000 0.389 204 F C 0.528 176.286 175.800 -0.070 0.000 1.055 204 F CA -0.118 57.873 58.000 -0.016 0.000 1.232 204 F CB 0.003 38.976 39.000 -0.045 0.000 1.044 204 F HN 0.423 nan 8.300 nan 0.000 0.560 205 C N 3.703 122.672 119.300 -0.551 0.000 3.161 205 C HA 0.453 4.914 4.460 0.001 0.000 0.330 205 C C 1.156 175.793 174.990 -0.588 0.000 1.396 205 C CA -1.283 57.476 59.018 -0.432 0.000 1.536 205 C CB 0.356 28.001 27.740 -0.159 0.000 1.978 205 C HN 1.015 nan 8.230 nan 0.000 0.454 206 W N 0.803 121.912 121.300 -0.317 0.000 2.321 206 W HA -0.106 4.555 4.660 0.001 0.000 0.306 206 W C 2.257 178.571 176.519 -0.341 0.000 1.217 206 W CA 1.872 58.958 57.345 -0.431 0.000 1.257 206 W CB -0.461 28.755 29.460 -0.405 0.000 1.145 206 W HN 0.687 nan 8.180 nan 0.000 0.509 207 N N 0.226 118.953 118.700 0.046 0.000 2.223 207 N HA -0.153 4.588 4.740 0.001 0.000 0.185 207 N C 0.944 176.413 175.510 -0.068 0.000 1.016 207 N CA 1.644 54.727 53.050 0.056 0.000 0.863 207 N CB -0.716 37.789 38.487 0.029 0.000 0.983 207 N HN 0.186 nan 8.380 nan 0.000 0.429 208 D N 0.872 121.122 120.400 -0.250 0.000 2.263 208 D HA -0.065 4.576 4.640 0.001 0.000 0.208 208 D C 2.069 178.315 176.300 -0.091 0.000 0.971 208 D CA 0.187 54.037 54.000 -0.250 0.000 0.867 208 D CB -0.142 40.336 40.800 -0.537 0.000 0.929 208 D HN 0.275 nan 8.370 nan 0.000 0.492 209 L N 0.490 121.652 121.223 -0.102 0.000 2.027 209 L HA -0.168 4.173 4.340 0.001 0.000 0.206 209 L C 2.368 179.327 176.870 0.149 0.000 1.074 209 L CA 0.908 55.832 54.840 0.141 0.000 0.745 209 L CB -0.286 41.856 42.059 0.138 0.000 0.898 209 L HN -0.027 nan 8.230 nan 0.000 0.433 210 S N 0.202 115.982 115.700 0.133 0.000 2.392 210 S HA -0.235 4.236 4.470 0.001 0.000 0.232 210 S C 1.699 176.302 174.600 0.006 0.000 1.041 210 S CA 1.790 60.040 58.200 0.084 0.000 1.026 210 S CB -0.450 62.784 63.200 0.057 0.000 0.845 210 S HN 0.322 nan 8.310 nan 0.000 0.465 211 L N 1.939 123.119 121.223 -0.071 0.000 1.973 211 L HA 0.108 4.449 4.340 0.001 0.000 0.208 211 L C 2.014 178.840 176.870 -0.074 0.000 1.073 211 L CA 1.567 56.287 54.840 -0.199 0.000 0.746 211 L CB -1.218 40.513 42.059 -0.547 0.000 0.891 211 L HN 0.319 nan 8.230 nan 0.000 0.433 212 L N -0.423 120.858 121.223 0.096 0.000 2.064 212 L HA -0.346 3.995 4.340 0.001 0.000 0.216 212 L C 2.663 179.624 176.870 0.152 0.000 1.077 212 L CA 1.969 56.982 54.840 0.288 0.000 0.766 212 L CB -0.310 42.000 42.059 0.419 0.000 0.890 212 L HN 0.568 nan 8.230 nan 0.000 0.435 213 Q N -0.950 118.916 119.800 0.111 0.000 2.226 213 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 213 Q C 2.244 178.272 176.000 0.046 0.000 0.975 213 Q CA 1.760 57.608 55.803 0.075 0.000 0.866 213 Q CB -0.089 28.694 28.738 0.075 0.000 0.915 213 Q HN 0.707 nan 8.270 nan 0.000 0.440 214 S N 0.568 116.285 115.700 0.029 0.000 2.436 214 S HA -0.035 4.436 4.470 0.001 0.000 0.228 214 S C 1.690 176.303 174.600 0.023 0.000 1.014 214 S CA 0.385 58.591 58.200 0.010 0.000 0.950 214 S CB -0.300 62.886 63.200 -0.023 0.000 0.784 214 S HN 0.513 nan 8.310 nan 0.000 0.504 215 I N -0.492 120.107 120.570 0.049 0.000 3.884 215 I HA 0.450 4.621 4.170 0.001 0.000 0.330 215 I C 0.209 176.365 176.117 0.064 0.000 1.451 215 I CA -0.394 60.945 61.300 0.066 0.000 1.165 215 I CB 0.102 38.170 38.000 0.112 0.000 1.097 215 I HN 0.168 nan 8.210 nan 0.000 0.404 216 T N 1.046 115.631 114.554 0.051 0.000 2.957 216 T HA 0.426 4.777 4.350 0.001 0.000 0.336 216 T C 0.037 174.755 174.700 0.030 0.000 1.462 216 T CA -0.658 61.465 62.100 0.040 0.000 1.073 216 T CB 1.496 70.389 68.868 0.042 0.000 1.319 216 T HN 0.525 nan 8.240 nan 0.000 0.485 217 R N 2.888 123.403 120.500 0.024 0.000 2.397 217 R HA 0.490 4.830 4.340 0.001 0.000 0.241 217 R C 0.441 176.750 176.300 0.015 0.000 0.914 217 R CA -0.167 55.945 56.100 0.020 0.000 1.071 217 R CB -0.400 29.912 30.300 0.020 0.000 1.116 217 R HN 0.402 nan 8.270 nan 0.000 0.524 218 L N 3.564 124.793 121.223 0.010 0.000 2.426 218 L HA 0.305 4.645 4.340 0.001 0.000 0.271 218 L C -1.763 175.084 176.870 -0.038 0.000 1.169 218 L CA -2.136 52.699 54.840 -0.009 0.000 0.836 218 L CB 0.431 42.484 42.059 -0.010 0.000 1.112 218 L HN 0.031 nan 8.230 nan 0.000 0.465 219 P HA 0.117 nan 4.420 nan 0.000 0.268 219 P C -0.735 176.475 177.300 -0.150 0.000 1.205 219 P CA 0.118 63.164 63.100 -0.090 0.000 0.771 219 P CB 0.887 32.528 31.700 -0.099 0.000 0.858 220 I N 3.320 123.832 120.570 -0.098 0.000 2.354 220 I HA 0.283 4.454 4.170 0.001 0.000 0.292 220 I C 0.143 176.197 176.117 -0.106 0.000 0.989 220 I CA -0.882 60.355 61.300 -0.105 0.000 1.188 220 I CB 1.119 39.105 38.000 -0.023 0.000 1.342 220 I HN 0.132 nan 8.210 nan 0.000 0.457 221 I N 7.318 127.790 120.570 -0.164 0.000 2.362 221 I HA 0.262 4.433 4.170 0.001 0.000 0.289 221 I C -0.471 175.606 176.117 -0.067 0.000 0.994 221 I CA -0.413 60.833 61.300 -0.091 0.000 1.158 221 I CB 1.307 39.233 38.000 -0.124 0.000 1.315 221 I HN 0.264 nan 8.210 nan 0.000 0.451 222 L N 6.832 128.048 121.223 -0.012 0.000 2.290 222 L HA 0.397 4.738 4.340 0.001 0.000 0.284 222 L C 0.181 177.037 176.870 -0.023 0.000 1.078 222 L CA -0.155 54.668 54.840 -0.028 0.000 0.815 222 L CB 0.523 42.594 42.059 0.020 0.000 1.162 222 L HN 0.509 nan 8.230 nan 0.000 0.435 223 K N 2.146 122.504 120.400 -0.071 0.000 2.274 223 K HA 0.622 4.942 4.320 0.001 0.000 0.262 223 K C 0.488 177.068 176.600 -0.033 0.000 0.961 223 K CA 0.190 56.437 56.287 -0.066 0.000 0.833 223 K CB 0.956 33.371 32.500 -0.141 0.000 1.102 223 K HN 0.682 nan 8.250 nan 0.000 0.436 224 G N 3.893 112.696 108.800 0.005 0.000 2.205 224 G HA2 -0.148 3.812 3.960 0.001 0.000 0.180 224 G HA3 -0.148 3.812 3.960 0.001 0.000 0.180 224 G C 0.003 174.931 174.900 0.047 0.000 1.004 224 G CA -0.487 44.636 45.100 0.038 0.000 0.670 224 G HN 0.574 nan 8.290 nan 0.000 0.496 225 I N 1.167 121.768 120.570 0.052 0.000 2.618 225 I HA 0.267 4.438 4.170 0.001 0.000 0.284 225 I C 1.491 177.647 176.117 0.066 0.000 1.146 225 I CA 0.367 61.712 61.300 0.075 0.000 1.425 225 I CB 0.983 39.041 38.000 0.097 0.000 1.383 225 I HN 0.073 nan 8.210 nan 0.000 0.562 226 L N 4.800 126.063 121.223 0.067 0.000 2.993 226 L HA 0.144 4.485 4.340 0.001 0.000 0.264 226 L C 0.540 177.440 176.870 0.049 0.000 1.154 226 L CA 0.112 54.983 54.840 0.052 0.000 0.972 226 L CB 0.568 42.656 42.059 0.047 0.000 1.373 226 L HN 0.695 nan 8.230 nan 0.000 0.564 227 T N -3.723 110.868 114.554 0.062 0.000 2.924 227 T HA 0.265 4.616 4.350 0.001 0.000 0.291 227 T C 0.749 175.480 174.700 0.051 0.000 1.045 227 T CA -0.776 61.355 62.100 0.053 0.000 1.015 227 T CB 2.137 71.039 68.868 0.057 0.000 1.103 227 T HN 0.152 nan 8.240 nan 0.000 0.496 228 K N 0.513 120.933 120.400 0.034 0.000 2.217 228 K HA -0.046 4.275 4.320 0.001 0.000 0.202 228 K C 1.352 177.963 176.600 0.017 0.000 1.051 228 K CA 1.099 57.400 56.287 0.023 0.000 0.952 228 K CB -0.155 32.352 32.500 0.012 0.000 0.736 228 K HN 0.557 nan 8.250 nan 0.000 0.453 229 E N 1.710 121.923 120.200 0.021 0.000 2.051 229 E HA -0.156 4.195 4.350 0.001 0.000 0.192 229 E C 1.518 178.120 176.600 0.005 0.000 0.991 229 E CA 1.611 58.013 56.400 0.003 0.000 0.799 229 E CB -0.177 29.531 29.700 0.014 0.000 0.748 229 E HN 0.342 nan 8.360 nan 0.000 0.449 230 D N -0.454 119.997 120.400 0.085 0.000 2.269 230 D HA 0.000 4.641 4.640 0.001 0.000 0.208 230 D C 1.604 178.008 176.300 0.173 0.000 0.963 230 D CA 1.031 55.152 54.000 0.202 0.000 0.864 230 D CB -0.110 40.871 40.800 0.303 0.000 0.936 230 D HN 0.197 nan 8.370 nan 0.000 0.505 231 A N 0.771 123.648 122.820 0.095 0.000 1.929 231 A HA -0.120 4.200 4.320 0.001 0.000 0.216 231 A C 2.021 179.622 177.584 0.029 0.000 1.176 231 A CA 0.929 53.012 52.037 0.077 0.000 0.628 231 A CB -0.128 18.901 19.000 0.048 0.000 0.816 231 A HN -0.004 nan 8.150 nan 0.000 0.444 232 E N 0.397 120.585 120.200 -0.019 0.000 2.031 232 E HA -0.144 4.207 4.350 0.001 0.000 0.193 232 E C 2.076 178.605 176.600 -0.119 0.000 0.994 232 E CA 1.016 57.380 56.400 -0.060 0.000 0.800 232 E CB -0.544 29.112 29.700 -0.073 0.000 0.752 232 E HN 0.654 nan 8.360 nan 0.000 0.447 233 L N 0.628 121.695 121.223 -0.260 0.000 2.079 233 L HA -0.202 4.139 4.340 0.001 0.000 0.210 233 L C 2.561 179.245 176.870 -0.310 0.000 1.081 233 L CA 1.138 55.641 54.840 -0.562 0.000 0.752 233 L CB -0.604 40.584 42.059 -1.452 0.000 0.896 233 L HN 0.075 nan 8.230 nan 0.000 0.433 234 A N -0.113 122.694 122.820 -0.021 0.000 1.902 234 A HA -0.232 4.089 4.320 0.001 0.000 0.217 234 A C 2.301 179.990 177.584 0.175 0.000 1.181 234 A CA 1.822 54.027 52.037 0.281 0.000 0.623 234 A CB -0.435 18.728 19.000 0.272 0.000 0.818 234 A HN 0.354 nan 8.150 nan 0.000 0.443 235 M N -0.956 118.689 119.600 0.074 0.000 2.175 235 M HA -0.110 4.371 4.480 0.001 0.000 0.264 235 M C 2.031 178.343 176.300 0.020 0.000 1.063 235 M CA 1.390 56.716 55.300 0.043 0.000 1.119 235 M CB -0.313 32.293 32.600 0.010 0.000 1.377 235 M HN 0.312 nan 8.290 nan 0.000 0.415 236 K N -0.560 119.829 120.400 -0.017 0.000 2.209 236 K HA -0.119 4.202 4.320 0.001 0.000 0.204 236 K C 1.274 177.786 176.600 -0.147 0.000 1.048 236 K CA 0.829 57.057 56.287 -0.099 0.000 0.940 236 K CB -0.117 32.281 32.500 -0.168 0.000 0.729 236 K HN 0.499 nan 8.250 nan 0.000 0.451 237 H N 0.831 119.900 119.070 -0.002 0.000 2.524 237 H HA 0.117 4.674 4.556 0.001 0.000 0.280 237 H C -0.280 175.089 175.328 0.068 0.000 1.018 237 H CA -0.070 56.016 56.048 0.064 0.000 1.165 237 H CB 0.118 29.988 29.762 0.182 0.000 1.411 237 H HN 0.210 nan 8.280 nan 0.000 0.569 238 N N 1.319 120.085 118.700 0.110 0.000 2.688 238 N HA -0.156 4.584 4.740 0.001 0.000 0.258 238 N C 0.288 175.854 175.510 0.094 0.000 1.016 238 N CA 0.767 53.863 53.050 0.076 0.000 0.747 238 N CB -1.504 37.007 38.487 0.040 0.000 0.895 238 N HN 0.229 nan 8.380 nan 0.000 0.543 239 V N -2.256 117.727 119.914 0.115 0.000 2.997 239 V HA 0.315 4.436 4.120 0.001 0.000 0.311 239 V C 1.355 177.482 176.094 0.055 0.000 1.066 239 V CA -0.400 61.956 62.300 0.092 0.000 1.039 239 V CB 1.712 33.604 31.823 0.115 0.000 1.081 239 V HN 0.039 nan 8.190 nan 0.000 0.467 240 Q N 1.510 121.327 119.800 0.028 0.000 2.424 240 Q HA 0.465 4.806 4.340 0.001 0.000 0.204 240 Q C 0.718 176.742 176.000 0.039 0.000 0.933 240 Q CA 1.021 56.839 55.803 0.024 0.000 0.929 240 Q CB 0.434 29.172 28.738 0.001 0.000 1.037 240 Q HN 1.197 nan 8.270 nan 0.000 0.511 241 G N -0.909 107.915 108.800 0.040 0.000 2.547 241 G HA2 0.605 4.566 3.960 0.001 0.000 0.291 241 G HA3 0.605 4.566 3.960 0.001 0.000 0.291 241 G C -1.668 173.265 174.900 0.056 0.000 1.471 241 G CA -0.771 44.359 45.100 0.049 0.000 0.798 241 G HN 0.014 nan 8.290 nan 0.000 0.504 242 I N 0.208 120.778 120.570 0.001 0.000 2.582 242 I HA 0.447 4.618 4.170 0.001 0.000 0.292 242 I C -0.600 175.580 176.117 0.105 0.000 1.066 242 I CA -1.187 60.141 61.300 0.046 0.000 1.053 242 I CB 2.583 40.597 38.000 0.024 0.000 1.241 242 I HN 0.188 nan 8.210 nan 0.000 0.421 243 V N 6.677 126.669 119.914 0.130 0.000 2.293 243 V HA 0.224 4.344 4.120 0.001 0.000 0.275 243 V C 0.131 176.272 176.094 0.079 0.000 1.021 243 V CA -0.698 61.690 62.300 0.145 0.000 0.815 243 V CB 1.485 33.311 31.823 0.005 0.000 1.025 243 V HN 0.400 nan 8.190 nan 0.000 0.448 244 V N 4.983 124.953 119.914 0.094 0.000 2.485 244 V HA 0.452 4.572 4.120 0.001 0.000 0.287 244 V C 0.503 176.635 176.094 0.063 0.000 1.022 244 V CA 0.756 63.097 62.300 0.068 0.000 1.067 244 V CB 1.056 32.917 31.823 0.063 0.000 0.967 244 V HN 0.968 nan 8.190 nan 0.000 0.479 245 S N 3.578 119.307 115.700 0.048 0.000 2.567 245 S HA 0.462 4.933 4.470 0.001 0.000 0.270 245 S C -0.413 174.223 174.600 0.058 0.000 1.152 245 S CA -0.468 57.759 58.200 0.044 0.000 0.835 245 S CB 1.673 64.880 63.200 0.012 0.000 1.115 245 S HN 0.861 nan 8.310 nan 0.000 0.459 246 N N 1.131 119.874 118.700 0.072 0.000 2.351 246 N HA 0.229 4.970 4.740 0.001 0.000 0.254 246 N C -0.089 175.523 175.510 0.169 0.000 1.241 246 N CA -0.028 53.081 53.050 0.097 0.000 0.883 246 N CB -0.491 38.039 38.487 0.073 0.000 1.202 246 N HN 0.880 nan 8.380 nan 0.000 0.512 247 H N 0.361 119.446 119.070 0.024 0.000 2.820 247 H HA -0.137 4.420 4.556 0.001 0.000 0.295 247 H C 1.196 176.544 175.328 0.032 0.000 1.187 247 H CA 0.832 56.893 56.048 0.022 0.000 1.144 247 H CB -1.327 28.451 29.762 0.027 0.000 1.354 247 H HN 0.668 nan 8.280 nan 0.000 0.395 248 G N -0.800 108.065 108.800 0.109 0.000 2.225 248 G HA2 -0.084 3.877 3.960 0.001 0.000 0.267 248 G HA3 -0.084 3.877 3.960 0.001 0.000 0.267 248 G C 1.462 176.482 174.900 0.201 0.000 1.024 248 G CA 1.206 46.382 45.100 0.126 0.000 0.784 248 G HN 1.832 nan 8.290 nan 0.000 0.507 249 G N -1.355 107.546 108.800 0.169 0.000 2.160 249 G HA2 -0.315 3.645 3.960 0.001 0.000 0.251 249 G HA3 -0.315 3.645 3.960 0.001 0.000 0.251 249 G C 0.892 175.862 174.900 0.116 0.000 1.008 249 G CA 1.212 46.407 45.100 0.157 0.000 0.724 249 G HN 1.020 nan 8.290 nan 0.000 0.514 250 R N -1.049 119.520 120.500 0.116 0.000 2.312 250 R HA 0.220 4.561 4.340 0.001 0.000 0.205 250 R C 2.000 178.282 176.300 -0.029 0.000 0.904 250 R CA 0.578 56.705 56.100 0.046 0.000 1.052 250 R CB 0.086 30.447 30.300 0.101 0.000 1.014 250 R HN 0.399 nan 8.270 nan 0.000 0.503 251 Q N 0.241 120.020 119.800 -0.034 0.000 2.991 251 Q HA 0.217 4.557 4.340 0.001 0.000 0.226 251 Q C 0.217 176.198 176.000 -0.032 0.000 1.132 251 Q CA -0.314 55.434 55.803 -0.092 0.000 0.378 251 Q CB -0.253 28.389 28.738 -0.161 0.000 5.333 251 Q HN 0.125 nan 8.270 nan 0.000 0.348 252 L N 3.183 124.398 121.223 -0.013 0.000 2.369 252 L HA 0.117 4.458 4.340 0.001 0.000 0.279 252 L C -0.408 176.475 176.870 0.021 0.000 1.108 252 L CA -0.019 54.823 54.840 0.004 0.000 0.852 252 L CB 0.463 42.528 42.059 0.010 0.000 1.169 252 L HN 0.380 nan 8.230 nan 0.000 0.452 253 D N 3.423 123.836 120.400 0.021 0.000 2.348 253 D HA 0.143 4.784 4.640 0.001 0.000 0.249 253 D C 0.102 176.421 176.300 0.032 0.000 1.110 253 D CA 0.275 54.296 54.000 0.034 0.000 0.967 253 D CB 0.778 41.598 40.800 0.033 0.000 1.139 253 D HN 0.617 nan 8.370 nan 0.000 0.466 254 E N -1.228 118.995 120.200 0.038 0.000 2.759 254 E HA -0.158 4.193 4.350 0.001 0.000 0.280 254 E C -0.056 176.562 176.600 0.029 0.000 1.009 254 E CA 0.300 56.719 56.400 0.033 0.000 0.849 254 E CB -2.205 27.511 29.700 0.028 0.000 1.415 254 E HN 0.309 nan 8.360 nan 0.000 0.412 255 V N -3.284 116.649 119.914 0.031 0.000 3.302 255 V HA 0.632 4.753 4.120 0.001 0.000 0.316 255 V C 0.942 177.050 176.094 0.023 0.000 1.111 255 V CA -0.756 61.561 62.300 0.028 0.000 1.029 255 V CB 1.904 33.746 31.823 0.033 0.000 1.170 255 V HN 0.085 nan 8.190 nan 0.000 0.452 256 S N 0.811 116.521 115.700 0.017 0.000 2.576 256 S HA 0.531 5.002 4.470 0.001 0.000 0.272 256 S C 0.432 175.030 174.600 -0.003 0.000 1.352 256 S CA 0.130 58.333 58.200 0.005 0.000 1.021 256 S CB 0.722 63.922 63.200 0.001 0.000 0.887 256 S HN 1.449 nan 8.310 nan 0.000 0.542 257 A N 1.745 124.549 122.820 -0.026 0.000 2.425 257 A HA 0.338 4.659 4.320 0.001 0.000 0.249 257 A C 1.481 179.025 177.584 -0.068 0.000 1.084 257 A CA -0.054 51.953 52.037 -0.050 0.000 0.781 257 A CB -0.006 18.939 19.000 -0.091 0.000 1.019 257 A HN 0.958 nan 8.150 nan 0.000 0.490 258 S N 2.307 117.975 115.700 -0.055 0.000 2.387 258 S HA -0.230 4.241 4.470 0.001 0.000 0.230 258 S C 1.634 176.172 174.600 -0.104 0.000 1.035 258 S CA 1.625 59.801 58.200 -0.041 0.000 1.014 258 S CB -0.574 62.632 63.200 0.010 0.000 0.836 258 S HN 0.844 nan 8.310 nan 0.000 0.466 259 I N 2.524 122.935 120.570 -0.265 0.000 2.614 259 I HA -0.080 4.090 4.170 0.001 0.000 0.258 259 I C 1.201 177.181 176.117 -0.229 0.000 1.189 259 I CA 1.130 62.196 61.300 -0.389 0.000 1.462 259 I CB -0.408 36.949 38.000 -1.072 0.000 1.092 259 I HN 0.101 nan 8.210 nan 0.000 0.442 260 D N 0.385 120.683 120.400 -0.170 0.000 2.201 260 D HA 0.089 4.730 4.640 0.001 0.000 0.209 260 D C 2.236 178.510 176.300 -0.043 0.000 0.961 260 D CA 1.241 55.185 54.000 -0.093 0.000 0.861 260 D CB -0.157 40.599 40.800 -0.075 0.000 0.997 260 D HN 0.388 nan 8.370 nan 0.000 0.486 261 A N 1.317 124.116 122.820 -0.034 0.000 2.015 261 A HA -0.083 4.238 4.320 0.001 0.000 0.219 261 A C 2.195 179.781 177.584 0.004 0.000 1.163 261 A CA 0.513 52.547 52.037 -0.005 0.000 0.646 261 A CB -0.703 18.300 19.000 0.005 0.000 0.806 261 A HN 0.232 nan 8.150 nan 0.000 0.448 262 L N -0.359 120.861 121.223 -0.005 0.000 2.043 262 L HA -0.282 4.059 4.340 0.001 0.000 0.212 262 L C 2.788 179.671 176.870 0.021 0.000 1.075 262 L CA 1.983 56.831 54.840 0.013 0.000 0.752 262 L CB -0.422 41.643 42.059 0.010 0.000 0.891 262 L HN 0.477 nan 8.230 nan 0.000 0.432 263 R N -0.037 120.476 120.500 0.020 0.000 2.094 263 R HA -0.250 4.091 4.340 0.001 0.000 0.239 263 R C 2.063 178.380 176.300 0.029 0.000 1.137 263 R CA 2.046 58.168 56.100 0.037 0.000 0.943 263 R CB -0.559 29.772 30.300 0.051 0.000 0.850 263 R HN 0.648 nan 8.270 nan 0.000 0.433 264 E N 0.793 121.006 120.200 0.022 0.000 2.208 264 E HA -0.089 4.262 4.350 0.001 0.000 0.193 264 E C 1.863 178.474 176.600 0.017 0.000 0.988 264 E CA 1.008 57.419 56.400 0.018 0.000 0.828 264 E CB -0.097 29.613 29.700 0.017 0.000 0.763 264 E HN 0.076 nan 8.360 nan 0.000 0.478 265 V N 1.178 121.105 119.914 0.021 0.000 2.379 265 V HA -0.196 3.925 4.120 0.001 0.000 0.245 265 V C 2.422 178.525 176.094 0.015 0.000 1.044 265 V CA 1.275 63.589 62.300 0.022 0.000 1.036 265 V CB 0.013 31.853 31.823 0.029 0.000 0.664 265 V HN 0.215 nan 8.190 nan 0.000 0.453 266 V N 0.310 120.233 119.914 0.016 0.000 2.343 266 V HA -0.236 3.885 4.120 0.001 0.000 0.247 266 V C 2.679 178.778 176.094 0.008 0.000 1.051 266 V CA 1.986 64.293 62.300 0.012 0.000 1.036 266 V CB -0.931 30.905 31.823 0.022 0.000 0.654 266 V HN 0.559 nan 8.190 nan 0.000 0.451 267 A N -0.317 122.509 122.820 0.009 0.000 1.972 267 A HA -0.059 4.262 4.320 0.001 0.000 0.219 267 A C 2.357 179.939 177.584 -0.002 0.000 1.169 267 A CA 1.962 54.000 52.037 0.001 0.000 0.635 267 A CB -0.557 18.443 19.000 0.000 0.000 0.810 267 A HN 0.559 nan 8.150 nan 0.000 0.446 268 A N -0.770 122.050 122.820 0.001 0.000 1.898 268 A HA 0.108 4.429 4.320 0.001 0.000 0.214 268 A C 2.130 179.712 177.584 -0.004 0.000 1.183 268 A CA 1.439 53.474 52.037 -0.002 0.000 0.622 268 A CB -0.745 18.256 19.000 0.002 0.000 0.824 268 A HN 0.343 nan 8.150 nan 0.000 0.444 269 V N -0.085 119.828 119.914 -0.001 0.000 2.626 269 V HA -0.191 3.930 4.120 0.001 0.000 0.252 269 V C 0.917 177.008 176.094 -0.005 0.000 1.067 269 V CA 1.648 63.946 62.300 -0.003 0.000 1.081 269 V CB -1.005 30.815 31.823 -0.006 0.000 0.686 269 V HN 0.699 nan 8.190 nan 0.000 0.468 270 K N -0.236 120.160 120.400 -0.005 0.000 3.071 270 K HA -0.279 4.042 4.320 0.001 0.000 0.262 270 K C 1.046 177.644 176.600 -0.004 0.000 0.977 270 K CA 0.368 56.652 56.287 -0.005 0.000 0.721 270 K CB -1.932 30.563 32.500 -0.008 0.000 1.293 270 K HN 0.822 nan 8.250 nan 0.000 0.475 271 G N 0.214 109.012 108.800 -0.004 0.000 2.189 271 G HA2 -0.420 3.540 3.960 0.001 0.000 0.267 271 G HA3 -0.420 3.540 3.960 0.001 0.000 0.267 271 G C 0.768 175.668 174.900 -0.001 0.000 0.975 271 G CA 0.998 46.097 45.100 -0.002 0.000 0.644 271 G HN 0.481 nan 8.290 nan 0.000 0.537 272 K N 0.256 120.655 120.400 -0.002 0.000 2.057 272 K HA 0.064 4.384 4.320 0.001 0.000 0.207 272 K C 1.426 178.029 176.600 0.004 0.000 1.049 272 K CA 1.590 57.878 56.287 0.001 0.000 0.931 272 K CB -0.182 32.318 32.500 0.000 0.000 0.714 272 K HN 0.889 nan 8.250 nan 0.000 0.440 273 I N -2.059 118.508 120.570 -0.005 0.000 3.074 273 I HA 0.335 4.506 4.170 0.001 0.000 0.310 273 I C -1.243 174.843 176.117 -0.051 0.000 1.153 273 I CA -1.211 60.083 61.300 -0.010 0.000 0.993 273 I CB 2.089 40.088 38.000 -0.002 0.000 1.237 273 I HN -0.137 nan 8.210 nan 0.000 0.443 274 E N 2.374 122.528 120.200 -0.076 0.000 2.376 274 E HA 0.345 4.696 4.350 0.001 0.000 0.266 274 E C -1.043 175.269 176.600 -0.480 0.000 1.009 274 E CA -0.398 55.873 56.400 -0.215 0.000 0.902 274 E CB 1.784 31.404 29.700 -0.134 0.000 0.972 274 E HN 0.362 nan 8.360 nan 0.000 0.439 275 V N 4.529 124.178 119.914 -0.441 0.000 2.448 275 V HA 0.330 4.451 4.120 0.001 0.000 0.295 275 V C -0.806 175.073 176.094 -0.359 0.000 1.025 275 V CA -0.674 61.403 62.300 -0.372 0.000 0.859 275 V CB 0.279 32.032 31.823 -0.117 0.000 0.988 275 V HN 0.553 nan 8.190 nan 0.000 0.431 276 Y N 4.322 124.727 120.300 0.175 0.000 2.686 276 Y HA 0.923 5.474 4.550 0.001 0.000 0.330 276 Y C 0.103 176.111 175.900 0.181 0.000 1.082 276 Y CA -1.370 56.870 58.100 0.234 0.000 1.158 276 Y CB 1.818 40.528 38.460 0.417 0.000 1.333 276 Y HN 0.691 nan 8.280 nan 0.000 0.519 277 M N 0.212 120.056 119.600 0.407 0.000 2.603 277 M HA 0.624 5.105 4.480 0.001 0.000 0.275 277 M C -2.351 174.114 176.300 0.275 0.000 1.226 277 M CA -0.576 54.879 55.300 0.259 0.000 0.870 277 M CB 2.378 35.090 32.600 0.187 0.000 1.716 277 M HN 0.574 nan 8.290 nan 0.000 0.482 278 D N -0.346 120.164 120.400 0.183 0.000 2.626 278 D HA 0.808 5.449 4.640 0.001 0.000 0.278 278 D C -0.425 175.950 176.300 0.124 0.000 1.211 278 D CA 0.113 54.208 54.000 0.158 0.000 0.903 278 D CB 1.534 42.401 40.800 0.112 0.000 1.408 278 D HN 1.686 nan 8.370 nan 0.000 0.454 279 G N -1.382 107.481 108.800 0.105 0.000 3.017 279 G HA2 0.478 4.439 3.960 0.001 0.000 0.680 279 G HA3 0.478 4.439 3.960 0.001 0.000 0.680 279 G C 0.755 175.763 174.900 0.179 0.000 1.179 279 G CA 0.440 45.598 45.100 0.097 0.000 1.142 279 G HN 1.825 nan 8.290 nan 0.000 0.489 280 G N -0.929 107.935 108.800 0.107 0.000 2.176 280 G HA2 -0.022 3.939 3.960 0.001 0.000 0.253 280 G HA3 -0.022 3.939 3.960 0.001 0.000 0.253 280 G C 0.692 175.635 174.900 0.072 0.000 0.979 280 G CA 0.539 45.725 45.100 0.143 0.000 0.641 280 G HN 1.910 nan 8.290 nan 0.000 0.530 281 V N 1.492 121.402 119.914 -0.007 0.000 2.479 281 V HA 0.422 4.542 4.120 0.001 0.000 0.281 281 V C 1.354 177.345 176.094 -0.171 0.000 1.031 281 V CA 0.487 62.639 62.300 -0.246 0.000 1.038 281 V CB 1.177 32.915 31.823 -0.141 0.000 0.981 281 V HN 0.402 nan 8.190 nan 0.000 0.478 282 R N 1.965 122.346 120.500 -0.199 0.000 2.635 282 R HA 0.222 4.563 4.340 0.001 0.000 0.241 282 R C 0.562 176.824 176.300 -0.062 0.000 0.941 282 R CA 0.095 56.161 56.100 -0.057 0.000 1.014 282 R CB 0.924 31.244 30.300 0.034 0.000 1.517 282 R HN 0.632 nan 8.270 nan 0.000 0.594 283 T N -1.675 112.797 114.554 -0.136 0.000 2.901 283 T HA 0.466 4.817 4.350 0.001 0.000 0.293 283 T C 1.057 175.683 174.700 -0.122 0.000 1.084 283 T CA 0.057 62.100 62.100 -0.096 0.000 1.008 283 T CB 1.890 70.718 68.868 -0.067 0.000 1.170 283 T HN 0.144 nan 8.240 nan 0.000 0.509 284 G N 1.077 109.833 108.800 -0.073 0.000 2.513 284 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 284 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 284 G C 1.578 176.434 174.900 -0.073 0.000 1.160 284 G CA 2.177 47.240 45.100 -0.061 0.000 0.767 284 G HN 0.970 nan 8.290 nan 0.000 0.571 285 T N -1.204 113.309 114.554 -0.068 0.000 2.929 285 T HA -0.076 4.275 4.350 0.001 0.000 0.271 285 T C 1.756 176.402 174.700 -0.090 0.000 1.085 285 T CA 1.664 63.732 62.100 -0.054 0.000 1.125 285 T CB -0.216 68.635 68.868 -0.028 0.000 0.874 285 T HN 0.197 nan 8.240 nan 0.000 0.494 286 D N 1.379 121.637 120.400 -0.236 0.000 2.117 286 D HA -0.047 4.594 4.640 0.001 0.000 0.197 286 D C 2.355 178.512 176.300 -0.238 0.000 0.987 286 D CA 0.888 54.562 54.000 -0.542 0.000 0.829 286 D CB -0.487 39.670 40.800 -1.073 0.000 0.961 286 D HN 0.350 nan 8.370 nan 0.000 0.460 287 V N 1.528 121.343 119.914 -0.165 0.000 2.295 287 V HA -0.199 3.922 4.120 0.001 0.000 0.246 287 V C 2.665 178.763 176.094 0.006 0.000 1.049 287 V CA 1.037 63.302 62.300 -0.057 0.000 1.024 287 V CB -0.513 31.270 31.823 -0.067 0.000 0.648 287 V HN 0.229 nan 8.190 nan 0.000 0.447 288 L N -0.255 120.963 121.223 -0.009 0.000 2.013 288 L HA -0.275 4.065 4.340 0.001 0.000 0.212 288 L C 2.704 179.601 176.870 0.046 0.000 1.073 288 L CA 2.099 56.945 54.840 0.011 0.000 0.753 288 L CB -0.358 41.698 42.059 -0.005 0.000 0.890 288 L HN 0.370 nan 8.230 nan 0.000 0.432 289 K N -0.662 119.786 120.400 0.081 0.000 2.057 289 K HA -0.132 4.189 4.320 0.001 0.000 0.206 289 K C 2.085 178.779 176.600 0.156 0.000 1.050 289 K CA 1.256 57.620 56.287 0.127 0.000 0.935 289 K CB -0.196 32.435 32.500 0.217 0.000 0.715 289 K HN 0.377 nan 8.250 nan 0.000 0.439 290 A N 1.423 124.375 122.820 0.220 0.000 1.902 290 A HA -0.128 4.192 4.320 0.001 0.000 0.217 290 A C 2.112 179.771 177.584 0.125 0.000 1.181 290 A CA 1.250 53.405 52.037 0.196 0.000 0.623 290 A CB -0.602 18.544 19.000 0.242 0.000 0.818 290 A HN 0.144 nan 8.150 nan 0.000 0.443 291 L N -0.903 120.380 121.223 0.100 0.000 2.056 291 L HA -0.153 4.188 4.340 0.001 0.000 0.207 291 L C 3.073 179.984 176.870 0.068 0.000 1.078 291 L CA 1.018 55.904 54.840 0.077 0.000 0.749 291 L CB -0.561 41.531 42.059 0.055 0.000 0.901 291 L HN 0.421 nan 8.230 nan 0.000 0.433 292 A N -0.404 122.454 122.820 0.063 0.000 1.972 292 A HA -0.154 4.167 4.320 0.001 0.000 0.219 292 A C 1.993 179.627 177.584 0.083 0.000 1.169 292 A CA 1.284 53.358 52.037 0.061 0.000 0.635 292 A CB -0.441 18.585 19.000 0.045 0.000 0.810 292 A HN 0.282 nan 8.150 nan 0.000 0.446 293 L N -1.430 119.844 121.223 0.085 0.000 2.599 293 L HA 0.235 4.575 4.340 0.001 0.000 0.230 293 L C 1.700 178.619 176.870 0.081 0.000 1.141 293 L CA 1.222 56.119 54.840 0.095 0.000 0.877 293 L CB -0.349 41.756 42.059 0.076 0.000 1.009 293 L HN 0.641 nan 8.230 nan 0.000 0.447 294 G N -2.033 106.810 108.800 0.072 0.000 2.211 294 G HA2 -0.149 3.812 3.960 0.001 0.000 0.201 294 G HA3 -0.149 3.812 3.960 0.001 0.000 0.201 294 G C 0.551 175.484 174.900 0.055 0.000 0.997 294 G CA -0.087 45.047 45.100 0.056 0.000 0.652 294 G HN 0.611 nan 8.290 nan 0.000 0.500 295 A N 0.076 122.943 122.820 0.078 0.000 2.425 295 A HA 0.742 5.063 4.320 0.001 0.000 0.249 295 A C 1.270 178.928 177.584 0.124 0.000 1.084 295 A CA 1.076 53.175 52.037 0.103 0.000 0.781 295 A CB 0.620 19.711 19.000 0.151 0.000 1.019 295 A HN 0.493 nan 8.150 nan 0.000 0.490 296 R N 0.472 121.069 120.500 0.161 0.000 2.119 296 R HA 0.039 4.380 4.340 0.001 0.000 0.222 296 R C 0.478 176.931 176.300 0.256 0.000 1.088 296 R CA 1.826 58.058 56.100 0.219 0.000 0.984 296 R CB -0.728 29.746 30.300 0.289 0.000 0.884 296 R HN 1.269 nan 8.270 nan 0.000 0.447 297 C N -2.031 117.469 119.300 0.333 0.000 3.216 297 C HA 0.640 5.101 4.460 0.001 0.000 0.346 297 C C -1.035 174.049 174.990 0.156 0.000 1.384 297 C CA -1.599 57.503 59.018 0.140 0.000 1.208 297 C CB 0.151 27.875 27.740 -0.027 0.000 1.483 297 C HN 0.322 nan 8.230 nan 0.000 0.453 298 I N -1.263 119.289 120.570 -0.029 0.000 2.910 298 I HA 0.974 5.145 4.170 0.001 0.000 0.310 298 I C -1.143 174.859 176.117 -0.192 0.000 1.043 298 I CA -1.010 60.323 61.300 0.056 0.000 1.053 298 I CB 1.219 39.255 38.000 0.060 0.000 1.242 298 I HN 0.638 nan 8.210 nan 0.000 0.452 299 F N 2.888 122.811 119.950 -0.045 0.000 2.546 299 F HA 0.710 5.238 4.527 0.001 0.000 0.320 299 F C -0.552 175.189 175.800 -0.098 0.000 1.076 299 F CA -0.637 57.302 58.000 -0.102 0.000 0.928 299 F CB 1.939 40.872 39.000 -0.112 0.000 1.189 299 F HN 0.299 nan 8.300 nan 0.000 0.465 300 L N 1.862 123.093 121.223 0.014 0.000 2.307 300 L HA 0.611 4.952 4.340 0.001 0.000 0.284 300 L C 0.705 177.521 176.870 -0.090 0.000 1.023 300 L CA -0.300 54.493 54.840 -0.079 0.000 0.810 300 L CB 1.514 43.477 42.059 -0.159 0.000 1.231 300 L HN 0.882 nan 8.230 nan 0.000 0.423 301 G N 1.716 110.427 108.800 -0.149 0.000 2.543 301 G HA2 0.062 4.023 3.960 0.001 0.000 0.221 301 G HA3 0.062 4.023 3.960 0.001 0.000 0.221 301 G C 1.268 175.982 174.900 -0.310 0.000 1.902 301 G CA -0.159 44.839 45.100 -0.171 0.000 0.838 301 G HN 0.581 nan 8.290 nan 0.000 0.650 302 R N 1.146 121.385 120.500 -0.435 0.000 2.091 302 R HA -0.083 4.258 4.340 0.001 0.000 0.238 302 R C -0.083 175.431 176.300 -1.310 0.000 1.136 302 R CA 1.785 57.428 56.100 -0.762 0.000 0.959 302 R CB -1.189 28.672 30.300 -0.731 0.000 0.856 302 R HN 0.294 nan 8.270 nan 0.000 0.437 303 P HA -0.190 nan 4.420 nan 0.000 0.217 303 P C 1.063 178.106 177.300 -0.429 0.000 1.151 303 P CA 1.200 63.763 63.100 -0.895 0.000 0.849 303 P CB -0.038 31.380 31.700 -0.470 0.000 0.787 304 I N -1.540 118.794 120.570 -0.393 0.000 2.315 304 I HA -0.162 4.008 4.170 0.001 0.000 0.248 304 I C 2.246 178.214 176.117 -0.247 0.000 1.117 304 I CA 1.449 62.575 61.300 -0.290 0.000 1.404 304 I CB -1.475 36.368 38.000 -0.262 0.000 1.071 304 I HN 0.013 nan 8.210 nan 0.000 0.419 305 L N -1.227 119.834 121.223 -0.270 0.000 2.093 305 L HA -0.176 4.165 4.340 0.001 0.000 0.208 305 L C 2.586 179.561 176.870 0.176 0.000 1.085 305 L CA 0.911 55.688 54.840 -0.105 0.000 0.755 305 L CB -0.600 41.413 42.059 -0.077 0.000 0.904 305 L HN 0.280 nan 8.230 nan 0.000 0.435 306 W N 0.558 121.921 121.300 0.105 0.000 2.358 306 W HA -0.022 4.638 4.660 0.001 0.000 0.303 306 W C 2.484 179.142 176.519 0.231 0.000 1.208 306 W CA 0.978 58.464 57.345 0.234 0.000 1.274 306 W CB -1.591 28.033 29.460 0.274 0.000 1.138 306 W HN 0.148 nan 8.180 nan 0.000 0.515 307 G N 0.630 109.584 108.800 0.258 0.000 2.418 307 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 307 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 307 G C 1.708 176.642 174.900 0.056 0.000 1.158 307 G CA 0.996 46.134 45.100 0.062 0.000 0.771 307 G HN 0.173 nan 8.290 nan 0.000 0.545 308 L N 0.601 121.830 121.223 0.009 0.000 2.017 308 L HA -0.074 4.266 4.340 0.001 0.000 0.208 308 L C 3.454 180.407 176.870 0.137 0.000 1.073 308 L CA 1.069 55.887 54.840 -0.037 0.000 0.745 308 L CB -0.474 41.611 42.059 0.043 0.000 0.894 308 L HN 0.319 nan 8.230 nan 0.000 0.432 309 A N -0.842 122.159 122.820 0.301 0.000 1.940 309 A HA -0.244 4.076 4.320 0.001 0.000 0.219 309 A C 2.364 180.183 177.584 0.391 0.000 1.176 309 A CA 2.061 54.340 52.037 0.404 0.000 0.631 309 A CB -1.061 18.185 19.000 0.410 0.000 0.814 309 A HN 0.568 nan 8.150 nan 0.000 0.446 310 C N -1.479 118.016 119.300 0.325 0.000 2.518 310 C HA 0.111 4.572 4.460 0.001 0.000 0.279 310 C C 1.769 176.831 174.990 0.121 0.000 1.279 310 C CA 1.159 60.346 59.018 0.282 0.000 1.703 310 C CB -0.670 27.216 27.740 0.244 0.000 2.072 310 C HN 0.612 nan 8.230 nan 0.000 0.487 311 K N -0.145 120.203 120.400 -0.087 0.000 2.734 311 K HA 0.374 4.695 4.320 0.001 0.000 0.200 311 K C 0.813 176.889 176.600 -0.873 0.000 1.120 311 K CA 0.537 56.630 56.287 -0.323 0.000 1.067 311 K CB 0.713 33.147 32.500 -0.110 0.000 0.771 311 K HN 0.447 nan 8.250 nan 0.000 0.481 312 G N 2.704 110.567 108.800 -1.562 0.000 2.596 312 G HA2 -0.446 3.515 3.960 0.001 0.000 0.295 312 G HA3 -0.446 3.515 3.960 0.001 0.000 0.295 312 G C 0.883 175.311 174.900 -0.786 0.000 1.240 312 G CA 0.746 44.655 45.100 -1.984 0.000 0.985 312 G HN 0.438 nan 8.290 nan 0.000 0.555 313 E N -0.075 119.802 120.200 -0.538 0.000 2.070 313 E HA -0.202 4.148 4.350 0.001 0.000 0.197 313 E C 2.010 178.475 176.600 -0.226 0.000 1.004 313 E CA 1.774 58.012 56.400 -0.270 0.000 0.805 313 E CB -0.258 29.353 29.700 -0.148 0.000 0.744 313 E HN 0.527 nan 8.360 nan 0.000 0.451 314 D N -0.484 119.788 120.400 -0.214 0.000 2.178 314 D HA -0.127 4.514 4.640 0.001 0.000 0.201 314 D C 1.791 178.019 176.300 -0.119 0.000 0.980 314 D CA 1.203 55.121 54.000 -0.136 0.000 0.842 314 D CB -0.442 40.299 40.800 -0.097 0.000 0.948 314 D HN 0.378 nan 8.370 nan 0.000 0.472 315 G N 0.963 109.669 108.800 -0.157 0.000 2.414 315 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 315 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 315 G C 1.910 176.682 174.900 -0.213 0.000 1.188 315 G CA 0.660 45.726 45.100 -0.057 0.000 0.783 315 G HN 0.216 nan 8.290 nan 0.000 0.537 316 V N 1.167 120.943 119.914 -0.230 0.000 2.332 316 V HA -0.183 3.938 4.120 0.001 0.000 0.248 316 V C 2.709 178.658 176.094 -0.241 0.000 1.055 316 V CA 2.327 64.476 62.300 -0.252 0.000 1.038 316 V CB -0.423 31.257 31.823 -0.238 0.000 0.651 316 V HN 0.360 nan 8.190 nan 0.000 0.450 317 K N 0.572 120.856 120.400 -0.194 0.000 2.057 317 K HA -0.207 4.114 4.320 0.001 0.000 0.207 317 K C 2.104 178.611 176.600 -0.155 0.000 1.049 317 K CA 1.850 58.043 56.287 -0.156 0.000 0.931 317 K CB -0.379 32.049 32.500 -0.119 0.000 0.714 317 K HN 0.547 nan 8.250 nan 0.000 0.440 318 E N -0.611 119.494 120.200 -0.157 0.000 2.072 318 E HA -0.134 4.217 4.350 0.001 0.000 0.191 318 E C 1.815 178.264 176.600 -0.251 0.000 0.985 318 E CA 1.239 57.561 56.400 -0.129 0.000 0.801 318 E CB 0.082 29.791 29.700 0.016 0.000 0.750 318 E HN 0.099 nan 8.360 nan 0.000 0.452 319 V N 1.283 120.920 119.914 -0.462 0.000 2.332 319 V HA -0.290 3.831 4.120 0.001 0.000 0.248 319 V C 2.337 178.276 176.094 -0.259 0.000 1.055 319 V CA 1.564 63.580 62.300 -0.475 0.000 1.038 319 V CB -0.407 31.102 31.823 -0.523 0.000 0.651 319 V HN 0.322 nan 8.190 nan 0.000 0.450 320 L N -0.451 120.638 121.223 -0.224 0.000 2.056 320 L HA -0.152 4.189 4.340 0.001 0.000 0.207 320 L C 2.368 179.160 176.870 -0.130 0.000 1.078 320 L CA 1.501 56.238 54.840 -0.171 0.000 0.749 320 L CB -0.775 41.184 42.059 -0.166 0.000 0.901 320 L HN 0.327 nan 8.230 nan 0.000 0.433 321 D N 0.339 120.667 120.400 -0.119 0.000 2.117 321 D HA -0.131 4.510 4.640 0.001 0.000 0.198 321 D C 2.317 178.575 176.300 -0.070 0.000 0.982 321 D CA 1.230 55.179 54.000 -0.086 0.000 0.828 321 D CB -0.037 40.719 40.800 -0.073 0.000 0.967 321 D HN 0.303 nan 8.370 nan 0.000 0.464 322 I N 0.736 121.264 120.570 -0.071 0.000 2.142 322 I HA -0.229 3.942 4.170 0.001 0.000 0.240 322 I C 2.594 178.685 176.117 -0.043 0.000 1.078 322 I CA 0.679 61.955 61.300 -0.040 0.000 1.343 322 I CB -0.144 37.847 38.000 -0.015 0.000 1.046 322 I HN 0.005 nan 8.210 nan 0.000 0.405 323 L N 0.225 121.407 121.223 -0.069 0.000 2.079 323 L HA -0.239 4.102 4.340 0.001 0.000 0.210 323 L C 2.608 179.446 176.870 -0.052 0.000 1.081 323 L CA 1.779 56.578 54.840 -0.067 0.000 0.752 323 L CB -0.536 41.465 42.059 -0.097 0.000 0.896 323 L HN 0.336 nan 8.230 nan 0.000 0.433 324 T N -0.362 114.159 114.554 -0.056 0.000 2.737 324 T HA -0.143 4.208 4.350 0.001 0.000 0.265 324 T C 1.903 176.606 174.700 0.004 0.000 1.038 324 T CA 1.230 63.310 62.100 -0.032 0.000 1.144 324 T CB -0.202 68.639 68.868 -0.046 0.000 0.866 324 T HN 0.491 nan 8.240 nan 0.000 0.434 325 A N 1.658 124.468 122.820 -0.017 0.000 1.908 325 A HA -0.169 4.152 4.320 0.001 0.000 0.218 325 A C 2.199 179.805 177.584 0.037 0.000 1.181 325 A CA 1.697 53.727 52.037 -0.013 0.000 0.627 325 A CB -0.536 18.440 19.000 -0.039 0.000 0.818 325 A HN 0.585 nan 8.150 nan 0.000 0.445 326 E N -0.425 119.785 120.200 0.017 0.000 2.072 326 E HA -0.134 4.217 4.350 0.001 0.000 0.191 326 E C 2.037 178.654 176.600 0.029 0.000 0.985 326 E CA 0.910 57.322 56.400 0.020 0.000 0.801 326 E CB -0.286 29.411 29.700 -0.004 0.000 0.750 326 E HN 0.604 nan 8.360 nan 0.000 0.452 327 L N 1.314 122.549 121.223 0.020 0.000 2.012 327 L HA -0.230 4.111 4.340 0.001 0.000 0.210 327 L C 2.738 179.631 176.870 0.038 0.000 1.073 327 L CA 1.620 56.467 54.840 0.012 0.000 0.748 327 L CB -0.467 41.590 42.059 -0.002 0.000 0.891 327 L HN 0.346 nan 8.230 nan 0.000 0.431 328 H N 0.435 119.492 119.070 -0.022 0.000 2.387 328 H HA -0.245 4.312 4.556 0.001 0.000 0.299 328 H C 2.341 177.666 175.328 -0.006 0.000 1.099 328 H CA 2.171 58.211 56.048 -0.014 0.000 1.315 328 H CB 0.061 29.814 29.762 -0.016 0.000 1.380 328 H HN 0.336 nan 8.280 nan 0.000 0.513 329 R N 0.322 120.929 120.500 0.179 0.000 2.062 329 R HA -0.090 4.250 4.340 0.001 0.000 0.229 329 R C 2.961 179.289 176.300 0.047 0.000 1.128 329 R CA 1.657 57.831 56.100 0.124 0.000 0.960 329 R CB -0.537 29.820 30.300 0.095 0.000 0.855 329 R HN 0.483 nan 8.270 nan 0.000 0.432 330 C N -0.440 118.876 119.300 0.025 0.000 2.432 330 C HA 0.137 4.598 4.460 0.001 0.000 0.280 330 C C 2.505 177.486 174.990 -0.015 0.000 1.353 330 C CA 0.050 59.073 59.018 0.009 0.000 1.766 330 C CB -0.881 26.859 27.740 0.001 0.000 1.924 330 C HN 0.477 nan 8.230 nan 0.000 0.509 331 M N 1.474 121.048 119.600 -0.042 0.000 2.132 331 M HA -0.099 4.381 4.480 0.001 0.000 0.263 331 M C 2.480 178.734 176.300 -0.076 0.000 1.065 331 M CA 2.126 57.383 55.300 -0.072 0.000 1.122 331 M CB -0.669 31.862 32.600 -0.115 0.000 1.365 331 M HN 0.492 nan 8.290 nan 0.000 0.411 332 T N 0.994 115.496 114.554 -0.087 0.000 2.708 332 T HA -0.115 4.235 4.350 0.001 0.000 0.266 332 T C 1.707 176.418 174.700 0.020 0.000 1.037 332 T CA 1.070 63.140 62.100 -0.051 0.000 1.146 332 T CB -0.193 68.662 68.868 -0.022 0.000 0.865 332 T HN 0.112 nan 8.240 nan 0.000 0.435 333 L N 1.839 123.089 121.223 0.046 0.000 2.046 333 L HA -0.030 4.311 4.340 0.001 0.000 0.208 333 L C 2.771 179.688 176.870 0.079 0.000 1.077 333 L CA 1.845 56.756 54.840 0.117 0.000 0.747 333 L CB -1.366 40.762 42.059 0.115 0.000 0.896 333 L HN 0.399 nan 8.230 nan 0.000 0.432 334 S N -1.285 114.404 115.700 -0.018 0.000 2.489 334 S HA 0.173 4.644 4.470 0.001 0.000 0.228 334 S C 1.458 175.982 174.600 -0.127 0.000 0.995 334 S CA 0.468 58.601 58.200 -0.112 0.000 0.934 334 S CB -0.122 63.030 63.200 -0.080 0.000 0.771 334 S HN 0.569 nan 8.310 nan 0.000 0.522 335 G N 0.006 108.767 108.800 -0.064 0.000 2.140 335 G HA2 -0.197 3.764 3.960 0.001 0.000 0.211 335 G HA3 -0.197 3.764 3.960 0.001 0.000 0.211 335 G C -0.147 174.726 174.900 -0.046 0.000 1.013 335 G CA -0.343 44.727 45.100 -0.051 0.000 0.705 335 G HN 0.626 nan 8.290 nan 0.000 0.508 336 C N 1.228 120.498 119.300 -0.050 0.000 2.239 336 C HA 0.479 4.940 4.460 0.001 0.000 0.323 336 C C 1.588 176.544 174.990 -0.058 0.000 1.205 336 C CA -0.469 58.522 59.018 -0.046 0.000 1.584 336 C CB 1.153 28.867 27.740 -0.043 0.000 2.201 336 C HN 0.594 nan 8.230 nan 0.000 0.475 337 Q N 2.218 121.991 119.800 -0.045 0.000 2.167 337 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 337 Q C 0.902 176.872 176.000 -0.051 0.000 0.970 337 Q CA 1.391 57.164 55.803 -0.049 0.000 0.855 337 Q CB 0.348 29.070 28.738 -0.028 0.000 0.911 337 Q HN 0.892 nan 8.270 nan 0.000 0.438 338 S N -2.977 112.701 115.700 -0.036 0.000 2.638 338 S HA 0.345 4.816 4.470 0.001 0.000 0.274 338 S C 0.784 175.373 174.600 -0.018 0.000 1.157 338 S CA -0.368 57.816 58.200 -0.027 0.000 0.826 338 S CB 1.229 64.421 63.200 -0.013 0.000 1.139 338 S HN -0.119 nan 8.310 nan 0.000 0.474 339 V N 1.301 121.210 119.914 -0.009 0.000 2.469 339 V HA -0.158 3.963 4.120 0.001 0.000 0.251 339 V C 2.914 179.015 176.094 0.010 0.000 1.064 339 V CA 2.555 64.856 62.300 0.002 0.000 1.066 339 V CB -1.551 30.279 31.823 0.012 0.000 0.667 339 V HN 1.010 nan 8.190 nan 0.000 0.461 340 A N -0.689 122.136 122.820 0.010 0.000 2.067 340 A HA -0.163 4.158 4.320 0.001 0.000 0.219 340 A C 2.008 179.597 177.584 0.009 0.000 1.158 340 A CA 1.307 53.352 52.037 0.013 0.000 0.661 340 A CB -0.334 18.673 19.000 0.012 0.000 0.801 340 A HN 0.646 nan 8.150 nan 0.000 0.452 341 E N -0.617 119.584 120.200 0.002 0.000 2.465 341 E HA 0.167 4.518 4.350 0.001 0.000 0.191 341 E C -0.552 176.047 176.600 -0.001 0.000 1.053 341 E CA -0.227 56.172 56.400 -0.002 0.000 0.869 341 E CB 0.102 29.796 29.700 -0.010 0.000 0.977 341 E HN 0.603 nan 8.360 nan 0.000 0.483 342 I N 2.484 123.057 120.570 0.004 0.000 2.294 342 I HA 0.018 4.189 4.170 0.001 0.000 0.295 342 I C 0.445 176.576 176.117 0.023 0.000 1.098 342 I CA -0.225 61.080 61.300 0.008 0.000 1.277 342 I CB 0.415 38.422 38.000 0.011 0.000 1.434 342 I HN -0.039 nan 8.210 nan 0.000 0.498 343 S N 7.191 122.906 115.700 0.025 0.000 2.689 343 S HA 0.568 5.038 4.470 0.001 0.000 0.306 343 S C -1.911 172.730 174.600 0.069 0.000 1.104 343 S CA -1.429 56.797 58.200 0.044 0.000 0.973 343 S CB 1.969 65.191 63.200 0.037 0.000 1.121 343 S HN 0.361 nan 8.310 nan 0.000 0.523 344 P HA 0.032 nan 4.420 nan 0.000 0.234 344 P C 0.049 177.504 177.300 0.259 0.000 1.167 344 P CA 0.731 63.959 63.100 0.213 0.000 0.763 344 P CB -0.134 31.726 31.700 0.267 0.000 0.835 345 D N -0.450 120.038 120.400 0.146 0.000 2.310 345 D HA -0.068 4.573 4.640 0.001 0.000 0.212 345 D C 1.706 178.046 176.300 0.067 0.000 0.965 345 D CA 0.489 54.562 54.000 0.122 0.000 0.879 345 D CB -0.462 40.374 40.800 0.059 0.000 0.921 345 D HN 0.122 nan 8.370 nan 0.000 0.510 346 L N 0.299 121.542 121.223 0.035 0.000 2.313 346 L HA 0.037 4.378 4.340 0.001 0.000 0.214 346 L C 0.404 177.235 176.870 -0.065 0.000 1.119 346 L CA 0.640 55.468 54.840 -0.020 0.000 0.809 346 L CB 0.105 42.154 42.059 -0.017 0.000 0.933 346 L HN -0.124 nan 8.230 nan 0.000 0.449 347 I N 0.177 120.684 120.570 -0.104 0.000 2.396 347 I HA 0.167 4.338 4.170 0.001 0.000 0.292 347 I C 0.302 176.130 176.117 -0.482 0.000 0.999 347 I CA -0.378 60.719 61.300 -0.339 0.000 1.310 347 I CB 0.975 38.643 38.000 -0.553 0.000 1.404 347 I HN 0.090 nan 8.210 nan 0.000 0.496 348 Q N 5.369 124.930 119.800 -0.397 0.000 2.307 348 Q HA 0.381 4.722 4.340 0.001 0.000 0.259 348 Q C -1.344 174.429 176.000 -0.377 0.000 0.998 348 Q CA 0.272 55.922 55.803 -0.256 0.000 0.923 348 Q CB 0.410 29.071 28.738 -0.128 0.000 1.196 348 Q HN 0.337 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.951 119.950 0.002 0.000 2.286 349 F HA 0.000 4.528 4.527 0.001 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 -0.000 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574