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 2zzv_1_A DATA FIRST_RESID 32 DATA SEQUENCE RRYRWRIQTA WDAGTVGYSL FQKFTERVKE LTDGQLEVQP FPAGAVVGTF DATA SEQUENCE DMFDAVKTGV LDGMNPFTLY WAGRMPVTAF LSSYALGLDR PDQWETWFYS DATA SEQUENCE LGGLDIARRA FAEQGLFYVG PVQHDLNIIH SKKPIRRFED FKGVKLRVPG DATA SEQUENCE GMIAEVFAAA GASTVLLPGG EVYPALERGV IDAADFVGPA VNYNLGFHQV DATA SEQUENCE AKYIIMGPPE TPAIHQPVDL MDFTINLNRW RSLPKPLQER FIAAVHEYSW DATA SEQUENCE IHYAGIQKAN LEAWPKYRQA GVEVIRLSNE DVRKFRRLAI PIWFKWAKMD DATA SEQUENCE KYSREAFASQ LEYMKGIGYV TDEELKGLSL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.085 176.300 -0.358 0.000 0.893 32 R CA 0.000 55.953 56.100 -0.244 0.000 0.921 32 R CB 0.000 30.112 30.300 -0.313 0.000 0.687 33 R N 1.980 122.222 120.500 -0.430 0.000 2.711 33 R HA 0.475 4.816 4.340 0.002 0.000 0.284 33 R C -1.131 174.815 176.300 -0.589 0.000 0.968 33 R CA -0.694 55.182 56.100 -0.373 0.000 0.924 33 R CB 1.566 31.754 30.300 -0.188 0.000 1.162 33 R HN 0.413 nan 8.270 nan 0.000 0.465 34 Y N -0.276 119.922 120.300 -0.170 0.000 2.429 34 Y HA 0.680 5.232 4.550 0.002 0.000 0.342 34 Y C 0.675 176.430 175.900 -0.240 0.000 1.004 34 Y CA -0.715 57.261 58.100 -0.205 0.000 1.075 34 Y CB 1.787 40.046 38.460 -0.335 0.000 1.214 34 Y HN 0.607 nan 8.280 nan 0.000 0.455 35 R N 1.680 122.189 120.500 0.015 0.000 2.538 35 R HA 0.623 4.964 4.340 0.002 0.000 0.292 35 R C -2.172 174.290 176.300 0.271 0.000 1.008 35 R CA -0.914 55.213 56.100 0.045 0.000 0.896 35 R CB 0.736 31.072 30.300 0.061 0.000 1.187 35 R HN 0.706 nan 8.270 nan 0.000 0.440 36 W N 1.948 123.291 121.300 0.072 0.000 2.600 36 W HA 0.611 5.272 4.660 0.002 0.000 0.325 36 W C -0.320 176.306 176.519 0.179 0.000 1.034 36 W CA -1.818 55.585 57.345 0.097 0.000 1.226 36 W CB 1.934 31.423 29.460 0.048 0.000 1.379 36 W HN 0.614 nan 8.180 nan 0.000 0.466 37 R N 2.943 123.696 120.500 0.421 0.000 2.234 37 R HA 0.545 4.886 4.340 0.002 0.000 0.324 37 R C -0.337 176.226 176.300 0.439 0.000 1.054 37 R CA -0.027 56.367 56.100 0.490 0.000 0.912 37 R CB 0.393 30.892 30.300 0.332 0.000 1.030 37 R HN 0.342 nan 8.270 nan 0.000 0.455 38 I N 2.155 123.093 120.570 0.613 0.000 2.478 38 I HA 0.259 4.430 4.170 0.002 0.000 0.287 38 I C -0.370 176.161 176.117 0.691 0.000 1.042 38 I CA -0.827 60.819 61.300 0.577 0.000 1.067 38 I CB 2.123 40.551 38.000 0.714 0.000 1.233 38 I HN 0.435 nan 8.210 nan 0.000 0.431 39 Q N 3.913 123.957 119.800 0.406 0.000 2.245 39 Q HA 0.456 4.797 4.340 0.002 0.000 0.256 39 Q C -0.720 175.287 176.000 0.012 0.000 0.942 39 Q CA -0.328 55.660 55.803 0.309 0.000 0.896 39 Q CB 2.198 31.042 28.738 0.176 0.000 1.272 39 Q HN 0.666 nan 8.270 nan 0.000 0.442 40 T N 1.012 115.452 114.554 -0.190 0.000 2.945 40 T HA 0.557 4.908 4.350 0.002 0.000 0.286 40 T C 0.579 175.146 174.700 -0.221 0.000 1.025 40 T CA 0.127 61.929 62.100 -0.498 0.000 1.039 40 T CB 1.288 69.535 68.868 -1.034 0.000 1.068 40 T HN 0.704 nan 8.240 nan 0.000 0.497 41 A N 2.579 125.195 122.820 -0.339 0.000 2.168 41 A HA 0.153 4.474 4.320 0.002 0.000 0.215 41 A C 0.567 178.176 177.584 0.041 0.000 1.152 41 A CA 0.007 51.967 52.037 -0.129 0.000 0.716 41 A CB -0.580 18.301 19.000 -0.200 0.000 0.794 41 A HN 0.837 nan 8.150 nan 0.000 0.465 42 W N 1.489 122.795 121.300 0.010 0.000 2.253 42 W HA 0.208 4.870 4.660 0.002 0.000 0.322 42 W C -0.247 176.336 176.519 0.107 0.000 1.342 42 W CA -1.086 56.345 57.345 0.143 0.000 1.218 42 W CB 0.514 30.078 29.460 0.173 0.000 1.205 42 W HN 0.185 nan 8.180 nan 0.000 0.551 43 D N 1.835 122.486 120.400 0.419 0.000 2.339 43 D HA 0.241 4.882 4.640 0.002 0.000 0.245 43 D C 0.237 176.559 176.300 0.037 0.000 1.115 43 D CA 0.035 54.123 54.000 0.147 0.000 0.917 43 D CB 1.191 42.066 40.800 0.126 0.000 1.192 43 D HN 0.399 nan 8.370 nan 0.000 0.428 44 A N 0.287 123.002 122.820 -0.174 0.000 2.466 44 A HA 0.425 4.746 4.320 0.002 0.000 0.238 44 A C 1.277 178.851 177.584 -0.016 0.000 1.074 44 A CA 0.597 52.490 52.037 -0.239 0.000 0.774 44 A CB 0.071 18.918 19.000 -0.256 0.000 1.015 44 A HN 0.808 nan 8.150 nan 0.000 0.498 45 G N 0.557 109.396 108.800 0.065 0.000 2.143 45 G HA2 -0.084 3.877 3.960 0.002 0.000 0.248 45 G HA3 -0.084 3.877 3.960 0.002 0.000 0.248 45 G C 0.345 175.263 174.900 0.030 0.000 0.991 45 G CA 1.133 46.259 45.100 0.043 0.000 0.689 45 G HN 2.264 nan 8.290 nan 0.000 0.522 46 T N -3.673 110.911 114.554 0.051 0.000 2.924 46 T HA 0.661 5.012 4.350 0.002 0.000 0.291 46 T C 1.243 175.879 174.700 -0.106 0.000 1.045 46 T CA -0.005 62.069 62.100 -0.043 0.000 1.015 46 T CB 2.225 71.051 68.868 -0.069 0.000 1.103 46 T HN 0.499 nan 8.240 nan 0.000 0.496 47 V N 2.035 121.825 119.914 -0.207 0.000 2.392 47 V HA -0.047 4.074 4.120 0.002 0.000 0.249 47 V C 2.797 178.684 176.094 -0.344 0.000 1.059 47 V CA 2.539 64.704 62.300 -0.225 0.000 1.051 47 V CB -1.367 30.313 31.823 -0.240 0.000 0.658 47 V HN 1.118 nan 8.190 nan 0.000 0.455 48 G N -1.494 106.849 108.800 -0.762 0.000 2.421 48 G HA2 -0.336 3.625 3.960 0.002 0.000 0.216 48 G HA3 -0.336 3.625 3.960 0.002 0.000 0.216 48 G C 1.549 176.219 174.900 -0.383 0.000 1.171 48 G CA 1.083 45.430 45.100 -1.254 0.000 0.775 48 G HN 0.536 nan 8.290 nan 0.000 0.543 49 Y N 2.123 122.305 120.300 -0.196 0.000 2.224 49 Y HA -0.100 4.451 4.550 0.002 0.000 0.289 49 Y C 3.091 179.121 175.900 0.217 0.000 1.146 49 Y CA 1.446 59.661 58.100 0.190 0.000 1.182 49 Y CB -0.199 38.368 38.460 0.179 0.000 0.983 49 Y HN 0.227 nan 8.280 nan 0.000 0.524 50 S N 0.291 116.015 115.700 0.040 0.000 2.382 50 S HA -0.190 4.281 4.470 0.002 0.000 0.228 50 S C 2.061 176.675 174.600 0.023 0.000 1.027 50 S CA 1.597 59.793 58.200 -0.006 0.000 0.991 50 S CB -0.553 62.654 63.200 0.012 0.000 0.823 50 S HN 0.445 nan 8.310 nan 0.000 0.469 51 L N -0.143 121.143 121.223 0.104 0.000 2.056 51 L HA -0.066 4.275 4.340 0.002 0.000 0.207 51 L C 2.230 179.349 176.870 0.414 0.000 1.078 51 L CA 1.220 56.223 54.840 0.272 0.000 0.749 51 L CB -0.485 41.774 42.059 0.334 0.000 0.901 51 L HN 0.268 nan 8.230 nan 0.000 0.433 52 F N 0.763 120.848 119.950 0.225 0.000 2.171 52 F HA -0.220 4.308 4.527 0.002 0.000 0.300 52 F C 2.575 178.365 175.800 -0.017 0.000 1.090 52 F CA 1.500 59.597 58.000 0.161 0.000 1.293 52 F CB -0.221 38.894 39.000 0.192 0.000 1.013 52 F HN 0.051 nan 8.300 nan 0.000 0.486 53 Q N 0.249 119.908 119.800 -0.235 0.000 2.084 53 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 53 Q C 2.170 178.050 176.000 -0.200 0.000 0.978 53 Q CA 1.901 57.512 55.803 -0.320 0.000 0.844 53 Q CB -0.232 28.338 28.738 -0.279 0.000 0.898 53 Q HN 0.436 nan 8.270 nan 0.000 0.426 54 K N -0.005 120.350 120.400 -0.075 0.000 2.147 54 K HA -0.155 4.166 4.320 0.002 0.000 0.205 54 K C 1.839 178.408 176.600 -0.051 0.000 1.049 54 K CA 1.043 57.312 56.287 -0.030 0.000 0.936 54 K CB -0.214 32.320 32.500 0.056 0.000 0.722 54 K HN 0.123 nan 8.250 nan 0.000 0.446 55 F N 2.414 122.210 119.950 -0.257 0.000 2.126 55 F HA -0.254 4.275 4.527 0.002 0.000 0.299 55 F C 2.390 177.966 175.800 -0.374 0.000 1.096 55 F CA 2.041 59.780 58.000 -0.435 0.000 1.255 55 F CB -0.850 37.550 39.000 -0.999 0.000 0.997 55 F HN 0.068 nan 8.300 nan 0.000 0.479 56 T N -2.156 112.086 114.554 -0.519 0.000 2.833 56 T HA -0.209 4.142 4.350 0.002 0.000 0.269 56 T C 1.694 176.153 174.700 -0.403 0.000 1.054 56 T CA 1.687 63.466 62.100 -0.534 0.000 1.135 56 T CB -0.710 67.938 68.868 -0.368 0.000 0.869 56 T HN 0.526 nan 8.240 nan 0.000 0.466 57 E N 0.603 120.631 120.200 -0.287 0.000 2.106 57 E HA -0.056 4.295 4.350 0.002 0.000 0.192 57 E C 2.439 178.909 176.600 -0.216 0.000 0.984 57 E CA 0.799 57.077 56.400 -0.203 0.000 0.806 57 E CB -0.131 29.490 29.700 -0.131 0.000 0.750 57 E HN 0.327 nan 8.360 nan 0.000 0.458 58 R N 0.978 121.325 120.500 -0.255 0.000 2.092 58 R HA -0.095 4.246 4.340 0.002 0.000 0.231 58 R C 2.012 178.135 176.300 -0.294 0.000 1.119 58 R CA 1.009 56.980 56.100 -0.215 0.000 0.970 58 R CB -0.651 29.571 30.300 -0.130 0.000 0.864 58 R HN 0.019 nan 8.270 nan 0.000 0.440 59 V N 1.215 120.820 119.914 -0.515 0.000 2.295 59 V HA -0.243 3.879 4.120 0.002 0.000 0.246 59 V C 2.418 178.357 176.094 -0.259 0.000 1.049 59 V CA 2.217 64.251 62.300 -0.445 0.000 1.024 59 V CB -0.571 30.900 31.823 -0.587 0.000 0.648 59 V HN 0.420 nan 8.190 nan 0.000 0.447 60 K N 0.119 120.372 120.400 -0.245 0.000 2.063 60 K HA -0.278 4.044 4.320 0.002 0.000 0.208 60 K C 2.244 178.765 176.600 -0.133 0.000 1.048 60 K CA 2.153 58.338 56.287 -0.171 0.000 0.928 60 K CB -0.160 32.248 32.500 -0.154 0.000 0.713 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 E N 0.547 120.669 120.200 -0.130 0.000 2.051 61 E HA -0.180 4.171 4.350 0.002 0.000 0.192 61 E C 1.997 178.547 176.600 -0.083 0.000 0.991 61 E CA 1.074 57.417 56.400 -0.094 0.000 0.799 61 E CB -0.048 29.603 29.700 -0.083 0.000 0.748 61 E HN 0.346 nan 8.360 nan 0.000 0.449 62 L N 0.462 121.628 121.223 -0.095 0.000 2.362 62 L HA -0.062 4.279 4.340 0.002 0.000 0.219 62 L C 2.152 178.981 176.870 -0.067 0.000 1.134 62 L CA 1.416 56.214 54.840 -0.071 0.000 0.807 62 L CB -0.162 41.855 42.059 -0.069 0.000 0.927 62 L HN 0.319 nan 8.230 nan 0.000 0.447 63 T N -6.138 108.365 114.554 -0.085 0.000 3.129 63 T HA 0.092 4.443 4.350 0.002 0.000 0.267 63 T C 0.372 175.027 174.700 -0.074 0.000 1.018 63 T CA -0.402 61.649 62.100 -0.082 0.000 0.903 63 T CB 0.059 68.862 68.868 -0.109 0.000 1.067 63 T HN 0.148 nan 8.240 nan 0.000 0.549 64 D N 1.553 121.911 120.400 -0.069 0.000 2.751 64 D HA -0.182 4.459 4.640 0.002 0.000 0.233 64 D C 1.343 177.604 176.300 -0.065 0.000 1.149 64 D CA 1.544 55.508 54.000 -0.060 0.000 0.682 64 D CB -1.692 39.079 40.800 -0.049 0.000 1.068 64 D HN 0.958 nan 8.370 nan 0.000 0.429 65 G N -0.369 108.383 108.800 -0.080 0.000 2.184 65 G HA2 -0.444 3.517 3.960 0.002 0.000 0.264 65 G HA3 -0.444 3.517 3.960 0.002 0.000 0.264 65 G C 0.976 175.826 174.900 -0.083 0.000 0.975 65 G CA 0.852 45.901 45.100 -0.083 0.000 0.642 65 G HN 0.511 nan 8.290 nan 0.000 0.536 66 Q N -1.314 118.441 119.800 -0.075 0.000 2.230 66 Q HA 0.263 4.604 4.340 0.002 0.000 0.202 66 Q C 0.901 176.874 176.000 -0.046 0.000 0.963 66 Q CA 1.119 56.895 55.803 -0.046 0.000 0.866 66 Q CB 0.246 28.971 28.738 -0.023 0.000 0.931 66 Q HN 0.618 nan 8.270 nan 0.000 0.452 67 L N 0.655 121.795 121.223 -0.138 0.000 2.406 67 L HA 0.366 4.707 4.340 0.002 0.000 0.272 67 L C -1.468 175.253 176.870 -0.248 0.000 0.980 67 L CA -0.246 54.437 54.840 -0.262 0.000 0.831 67 L CB 1.939 43.734 42.059 -0.440 0.000 1.253 67 L HN -0.143 nan 8.230 nan 0.000 0.406 68 E N 3.562 123.625 120.200 -0.228 0.000 2.256 68 E HA 0.661 5.013 4.350 0.002 0.000 0.267 68 E C -1.423 175.106 176.600 -0.118 0.000 0.892 68 E CA -1.033 55.269 56.400 -0.164 0.000 0.775 68 E CB 2.876 32.511 29.700 -0.109 0.000 1.207 68 E HN 0.391 nan 8.360 nan 0.000 0.420 69 V N 2.382 122.248 119.914 -0.080 0.000 2.448 69 V HA 0.180 4.301 4.120 0.002 0.000 0.295 69 V C -0.381 175.732 176.094 0.031 0.000 1.025 69 V CA -0.693 61.642 62.300 0.057 0.000 0.859 69 V CB 1.491 33.365 31.823 0.087 0.000 0.988 69 V HN 0.623 nan 8.190 nan 0.000 0.431 70 Q N 7.885 127.764 119.800 0.131 0.000 2.349 70 Q HA 0.389 4.730 4.340 0.002 0.000 0.254 70 Q C -2.479 173.553 176.000 0.053 0.000 0.980 70 Q CA -1.667 54.162 55.803 0.042 0.000 0.924 70 Q CB 1.803 30.611 28.738 0.117 0.000 1.209 70 Q HN 0.493 nan 8.270 nan 0.000 0.445 71 P HA 0.233 nan 4.420 nan 0.000 0.282 71 P C -1.275 176.000 177.300 -0.040 0.000 1.249 71 P CA -0.188 63.018 63.100 0.178 0.000 0.806 71 P CB 0.705 32.426 31.700 0.035 0.000 0.984 72 F N 2.453 122.768 119.950 0.607 0.000 2.561 72 F HA 0.408 4.936 4.527 0.002 0.000 0.313 72 F C -1.966 174.047 175.800 0.355 0.000 1.126 72 F CA -2.190 56.045 58.000 0.392 0.000 0.918 72 F CB 2.450 41.592 39.000 0.236 0.000 1.199 72 F HN 0.174 nan 8.300 nan 0.000 0.444 73 P HA 0.246 nan 4.420 nan 0.000 0.276 73 P C -0.764 176.542 177.300 0.010 0.000 1.261 73 P CA -0.378 62.599 63.100 -0.205 0.000 0.800 73 P CB 0.892 32.108 31.700 -0.807 0.000 1.066 74 A N 0.432 123.255 122.820 0.004 0.000 2.567 74 A HA 0.352 4.673 4.320 0.002 0.000 0.240 74 A C 1.539 179.124 177.584 0.001 0.000 1.053 74 A CA 0.976 53.026 52.037 0.022 0.000 0.755 74 A CB -1.773 17.251 19.000 0.040 0.000 0.978 74 A HN 0.907 nan 8.150 nan 0.000 0.507 75 G N 0.936 109.737 108.800 0.002 0.000 2.212 75 G HA2 -0.079 3.882 3.960 0.002 0.000 0.266 75 G HA3 -0.079 3.882 3.960 0.002 0.000 0.266 75 G C 1.199 176.109 174.900 0.017 0.000 0.978 75 G CA 1.193 46.288 45.100 -0.008 0.000 0.632 75 G HN 2.043 nan 8.290 nan 0.000 0.537 76 A N -0.777 122.079 122.820 0.059 0.000 2.015 76 A HA 0.450 4.771 4.320 0.002 0.000 0.219 76 A C 2.414 180.031 177.584 0.055 0.000 1.163 76 A CA 2.729 54.831 52.037 0.107 0.000 0.646 76 A CB -0.076 19.075 19.000 0.252 0.000 0.806 76 A HN 1.113 nan 8.150 nan 0.000 0.448 77 V N -1.600 118.300 119.914 -0.024 0.000 2.854 77 V HA 0.185 4.306 4.120 0.002 0.000 0.236 77 V C 0.729 176.787 176.094 -0.060 0.000 1.157 77 V CA 1.024 63.251 62.300 -0.122 0.000 1.187 77 V CB 0.300 31.938 31.823 -0.309 0.000 0.949 77 V HN 0.493 nan 8.190 nan 0.000 0.488 78 V N -2.429 117.465 119.914 -0.033 0.000 3.160 78 V HA 0.957 5.078 4.120 0.002 0.000 0.310 78 V C 0.156 176.250 176.094 0.001 0.000 1.181 78 V CA -0.391 61.904 62.300 -0.007 0.000 1.047 78 V CB 1.016 32.843 31.823 0.008 0.000 1.068 78 V HN 0.316 nan 8.190 nan 0.000 0.441 79 G N 0.271 109.072 108.800 0.001 0.000 2.544 79 G HA2 0.401 4.363 3.960 0.002 0.000 0.242 79 G HA3 0.401 4.363 3.960 0.002 0.000 0.242 79 G C 0.726 175.606 174.900 -0.034 0.000 1.247 79 G CA 0.553 45.630 45.100 -0.038 0.000 0.840 79 G HN 1.065 nan 8.290 nan 0.000 0.578 80 T N 1.464 115.919 114.554 -0.164 0.000 2.665 80 T HA -0.185 4.166 4.350 0.002 0.000 0.268 80 T C 1.871 176.614 174.700 0.072 0.000 1.035 80 T CA 1.709 63.724 62.100 -0.141 0.000 1.151 80 T CB -0.286 68.334 68.868 -0.413 0.000 0.862 80 T HN 0.398 nan 8.240 nan 0.000 0.438 81 F N 1.421 121.436 119.950 0.108 0.000 2.661 81 F HA 0.123 4.651 4.527 0.002 0.000 0.298 81 F C 1.803 177.792 175.800 0.315 0.000 1.137 81 F CA -0.293 57.839 58.000 0.220 0.000 1.454 81 F CB -0.472 38.553 39.000 0.043 0.000 1.103 81 F HN 0.135 nan 8.300 nan 0.000 0.577 82 D N -0.681 119.911 120.400 0.321 0.000 2.339 82 D HA 0.053 4.694 4.640 0.002 0.000 0.217 82 D C 2.181 178.591 176.300 0.184 0.000 1.050 82 D CA 0.313 54.442 54.000 0.215 0.000 0.856 82 D CB -0.070 40.803 40.800 0.122 0.000 0.922 82 D HN 0.263 nan 8.370 nan 0.000 0.518 83 M N -0.483 119.277 119.600 0.268 0.000 2.159 83 M HA -0.111 4.371 4.480 0.002 0.000 0.263 83 M C 1.954 178.288 176.300 0.057 0.000 1.063 83 M CA 1.006 56.418 55.300 0.186 0.000 1.110 83 M CB -0.258 32.517 32.600 0.291 0.000 1.374 83 M HN 0.007 nan 8.290 nan 0.000 0.411 84 F N 1.801 121.552 119.950 -0.332 0.000 2.069 84 F HA -0.311 4.217 4.527 0.002 0.000 0.298 84 F C 2.053 177.684 175.800 -0.282 0.000 1.113 84 F CA 1.864 59.496 58.000 -0.613 0.000 1.214 84 F CB -0.148 38.113 39.000 -1.232 0.000 0.978 84 F HN 0.154 nan 8.300 nan 0.000 0.474 85 D N 0.272 120.764 120.400 0.153 0.000 2.178 85 D HA -0.127 4.514 4.640 0.002 0.000 0.202 85 D C 2.307 178.609 176.300 0.003 0.000 0.974 85 D CA 1.265 55.324 54.000 0.098 0.000 0.841 85 D CB -0.479 40.384 40.800 0.105 0.000 0.953 85 D HN 0.409 nan 8.370 nan 0.000 0.478 86 A N 0.699 123.519 122.820 -0.000 0.000 1.933 86 A HA -0.111 4.210 4.320 0.002 0.000 0.218 86 A C 2.508 180.055 177.584 -0.061 0.000 1.175 86 A CA 0.979 53.003 52.037 -0.023 0.000 0.628 86 A CB -0.545 18.448 19.000 -0.012 0.000 0.814 86 A HN 0.137 nan 8.150 nan 0.000 0.444 87 V N -0.160 119.693 119.914 -0.101 0.000 2.453 87 V HA -0.198 3.923 4.120 0.002 0.000 0.247 87 V C 2.397 178.394 176.094 -0.162 0.000 1.048 87 V CA 2.067 64.283 62.300 -0.140 0.000 1.049 87 V CB -0.579 31.134 31.823 -0.184 0.000 0.672 87 V HN 0.512 nan 8.190 nan 0.000 0.457 88 K N 0.463 120.744 120.400 -0.199 0.000 2.063 88 K HA -0.196 4.125 4.320 0.002 0.000 0.208 88 K C 2.232 178.782 176.600 -0.083 0.000 1.048 88 K CA 2.081 58.268 56.287 -0.166 0.000 0.928 88 K CB -0.368 32.043 32.500 -0.148 0.000 0.713 88 K HN 0.705 nan 8.250 nan 0.000 0.442 89 T N -3.767 110.753 114.554 -0.057 0.000 3.043 89 T HA 0.115 4.466 4.350 0.002 0.000 0.263 89 T C 1.364 176.044 174.700 -0.034 0.000 1.094 89 T CA 0.835 62.916 62.100 -0.032 0.000 1.127 89 T CB 0.459 69.318 68.868 -0.015 0.000 0.905 89 T HN 0.365 nan 8.240 nan 0.000 0.490 90 G N 0.097 108.867 108.800 -0.050 0.000 2.179 90 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 90 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 90 G C 0.849 175.728 174.900 -0.036 0.000 0.990 90 G CA 0.115 45.188 45.100 -0.044 0.000 0.646 90 G HN 0.464 nan 8.290 nan 0.000 0.517 91 V N 0.180 120.070 119.914 -0.039 0.000 2.407 91 V HA 0.154 4.275 4.120 0.002 0.000 0.248 91 V C 1.594 177.650 176.094 -0.064 0.000 1.055 91 V CA 1.929 64.202 62.300 -0.044 0.000 1.049 91 V CB -0.180 31.619 31.823 -0.041 0.000 0.662 91 V HN 0.433 nan 8.190 nan 0.000 0.455 92 L N -0.508 120.678 121.223 -0.062 0.000 2.333 92 L HA 0.421 4.762 4.340 0.002 0.000 0.269 92 L C 0.625 177.463 176.870 -0.054 0.000 1.010 92 L CA -0.544 54.262 54.840 -0.056 0.000 0.818 92 L CB 1.889 43.923 42.059 -0.042 0.000 1.306 92 L HN 0.021 nan 8.230 nan 0.000 0.430 93 D N 0.972 121.352 120.400 -0.034 0.000 2.327 93 D HA 0.170 4.811 4.640 0.002 0.000 0.205 93 D C 0.562 176.725 176.300 -0.227 0.000 0.989 93 D CA 0.547 54.453 54.000 -0.158 0.000 0.873 93 D CB 1.165 41.861 40.800 -0.173 0.000 0.955 93 D HN 0.662 nan 8.370 nan 0.000 0.515 94 G N 0.250 109.018 108.800 -0.055 0.000 2.608 94 G HA2 0.593 4.554 3.960 0.002 0.000 0.291 94 G HA3 0.593 4.554 3.960 0.002 0.000 0.291 94 G C -1.393 173.562 174.900 0.092 0.000 1.425 94 G CA -0.748 44.348 45.100 -0.006 0.000 0.787 94 G HN 0.029 nan 8.290 nan 0.000 0.484 95 M N -0.533 119.110 119.600 0.071 0.000 2.520 95 M HA 0.581 5.062 4.480 0.002 0.000 0.283 95 M C -1.643 174.550 176.300 -0.177 0.000 1.237 95 M CA -0.968 54.344 55.300 0.019 0.000 0.885 95 M CB 2.693 35.327 32.600 0.057 0.000 1.727 95 M HN 0.466 nan 8.290 nan 0.000 0.468 96 N N 2.871 121.346 118.700 -0.375 0.000 2.904 96 N HA 0.453 5.194 4.740 0.002 0.000 0.257 96 N C -3.082 172.038 175.510 -0.650 0.000 1.363 96 N CA -1.218 51.352 53.050 -0.799 0.000 0.856 96 N CB 1.680 39.511 38.487 -1.094 0.000 1.166 96 N HN 0.505 nan 8.380 nan 0.000 0.499 97 P HA 0.381 nan 4.420 nan 0.000 0.289 97 P C -0.970 175.866 177.300 -0.773 0.000 1.300 97 P CA -0.532 62.325 63.100 -0.405 0.000 0.828 97 P CB 1.145 32.907 31.700 0.103 0.000 1.235 98 F N -0.356 119.139 119.950 -0.759 0.000 2.411 98 F HA 0.185 4.713 4.527 0.002 0.000 0.355 98 F C 1.968 177.296 175.800 -0.788 0.000 1.117 98 F CA 0.342 57.813 58.000 -0.882 0.000 1.139 98 F CB 0.178 38.430 39.000 -1.248 0.000 1.120 98 F HN 0.176 nan 8.300 nan 0.000 0.493 99 T N 2.905 117.285 114.554 -0.291 0.000 2.759 99 T HA -0.199 4.153 4.350 0.002 0.000 0.269 99 T C 1.887 176.466 174.700 -0.201 0.000 1.042 99 T CA 1.488 63.525 62.100 -0.105 0.000 1.140 99 T CB -0.275 68.681 68.868 0.147 0.000 0.864 99 T HN 0.506 nan 8.240 nan 0.000 0.455 100 L N -1.351 119.729 121.223 -0.238 0.000 2.622 100 L HA 0.194 4.535 4.340 0.002 0.000 0.233 100 L C 1.643 178.398 176.870 -0.192 0.000 1.156 100 L CA 0.811 55.543 54.840 -0.181 0.000 0.866 100 L CB -1.665 40.286 42.059 -0.179 0.000 0.980 100 L HN 0.038 nan 8.230 nan 0.000 0.448 101 Y N -0.423 119.550 120.300 -0.545 0.000 2.483 101 Y HA -0.105 4.446 4.550 0.002 0.000 0.291 101 Y C 1.281 176.857 175.900 -0.541 0.000 1.143 101 Y CA 0.182 57.873 58.100 -0.681 0.000 1.289 101 Y CB -0.996 36.866 38.460 -0.998 0.000 0.983 101 Y HN 0.375 nan 8.280 nan 0.000 0.556 102 W N -1.540 119.881 121.300 0.201 0.000 3.325 102 W HA 0.465 5.126 4.660 0.002 0.000 0.370 102 W C 1.931 178.457 176.519 0.011 0.000 1.169 102 W CA 0.174 57.539 57.345 0.034 0.000 1.874 102 W CB -0.303 29.182 29.460 0.042 0.000 1.076 102 W HN -0.129 nan 8.180 nan 0.000 0.684 103 A N 0.952 123.866 122.820 0.156 0.000 1.978 103 A HA -0.098 4.223 4.320 0.002 0.000 0.220 103 A C 2.255 180.014 177.584 0.293 0.000 1.170 103 A CA 1.918 54.078 52.037 0.205 0.000 0.636 103 A CB -1.063 17.964 19.000 0.045 0.000 0.810 103 A HN 0.388 nan 8.150 nan 0.000 0.448 104 G N -0.387 108.521 108.800 0.180 0.000 2.572 104 G HA2 -0.054 3.907 3.960 0.002 0.000 0.216 104 G HA3 -0.054 3.907 3.960 0.002 0.000 0.216 104 G C 1.561 176.492 174.900 0.051 0.000 1.133 104 G CA 0.807 45.983 45.100 0.127 0.000 0.791 104 G HN 0.740 nan 8.290 nan 0.000 0.538 105 R N -1.552 118.964 120.500 0.027 0.000 2.369 105 R HA 0.405 4.746 4.340 0.002 0.000 0.210 105 R C 0.428 176.709 176.300 -0.031 0.000 0.881 105 R CA -0.070 55.999 56.100 -0.052 0.000 1.031 105 R CB 0.276 30.462 30.300 -0.189 0.000 1.184 105 R HN 0.240 nan 8.270 nan 0.000 0.581 106 M N 1.785 121.404 119.600 0.031 0.000 1.980 106 M HA 0.333 4.814 4.480 0.002 0.000 0.282 106 M C -2.303 174.088 176.300 0.151 0.000 0.878 106 M CA -2.143 53.182 55.300 0.043 0.000 0.900 106 M CB 2.577 35.154 32.600 -0.038 0.000 1.577 106 M HN -0.234 nan 8.290 nan 0.000 0.396 107 P HA -0.195 nan 4.420 nan 0.000 0.217 107 P C 1.534 179.081 177.300 0.411 0.000 1.151 107 P CA 1.056 64.348 63.100 0.321 0.000 0.849 107 P CB 0.296 32.114 31.700 0.196 0.000 0.787 108 V N 0.020 120.119 119.914 0.310 0.000 2.568 108 V HA -0.228 3.893 4.120 0.002 0.000 0.253 108 V C 2.112 178.400 176.094 0.325 0.000 1.072 108 V CA 2.770 65.282 62.300 0.353 0.000 1.084 108 V CB -1.633 30.319 31.823 0.215 0.000 0.676 108 V HN 0.307 nan 8.190 nan 0.000 0.469 109 T N -2.076 112.614 114.554 0.227 0.000 2.962 109 T HA -0.016 4.335 4.350 0.002 0.000 0.270 109 T C 1.805 176.565 174.700 0.099 0.000 1.088 109 T CA 1.149 63.377 62.100 0.214 0.000 1.127 109 T CB -0.493 68.535 68.868 0.266 0.000 0.883 109 T HN 0.590 nan 8.240 nan 0.000 0.493 110 A N 0.349 123.169 122.820 0.000 0.000 2.121 110 A HA 0.284 4.606 4.320 0.002 0.000 0.218 110 A C 1.436 178.732 177.584 -0.480 0.000 1.154 110 A CA 0.474 52.295 52.037 -0.361 0.000 0.679 110 A CB -0.821 17.740 19.000 -0.731 0.000 0.795 110 A HN 0.583 nan 8.150 nan 0.000 0.458 111 F N -1.301 118.681 119.950 0.054 0.000 2.653 111 F HA 0.335 4.864 4.527 0.003 0.000 0.304 111 F C 1.076 177.025 175.800 0.247 0.000 1.092 111 F CA 0.073 58.154 58.000 0.136 0.000 1.279 111 F CB 0.374 39.380 39.000 0.010 0.000 1.044 111 F HN 0.034 nan 8.300 nan 0.000 0.564 112 L N -1.181 120.246 121.223 0.340 0.000 2.700 112 L HA 0.274 4.615 4.340 0.002 0.000 0.234 112 L C 0.492 177.525 176.870 0.271 0.000 1.156 112 L CA 0.167 55.289 54.840 0.470 0.000 0.946 112 L CB 0.149 42.486 42.059 0.462 0.000 1.216 112 L HN 0.013 nan 8.230 nan 0.000 0.493 113 S N -0.814 114.828 115.700 -0.097 0.000 2.570 113 S HA 0.401 4.872 4.470 0.002 0.000 0.270 113 S C -0.313 173.867 174.600 -0.701 0.000 1.149 113 S CA -0.557 57.344 58.200 -0.499 0.000 0.837 113 S CB 1.662 64.705 63.200 -0.261 0.000 1.124 113 S HN 0.184 nan 8.310 nan 0.000 0.465 114 S N 2.114 117.254 115.700 -0.932 0.000 2.563 114 S HA 0.425 4.896 4.470 0.002 0.000 0.284 114 S C -0.455 173.991 174.600 -0.257 0.000 1.331 114 S CA 0.035 57.882 58.200 -0.588 0.000 1.047 114 S CB -0.322 62.595 63.200 -0.472 0.000 0.859 114 S HN 0.829 nan 8.310 nan 0.000 0.514 115 Y N -0.666 119.550 120.300 -0.140 0.000 2.602 115 Y HA 0.803 5.354 4.550 0.002 0.000 0.342 115 Y C 0.063 175.945 175.900 -0.031 0.000 1.029 115 Y CA -1.580 56.413 58.100 -0.179 0.000 1.080 115 Y CB 0.496 38.750 38.460 -0.344 0.000 1.284 115 Y HN 0.857 nan 8.280 nan 0.000 0.485 116 A N 2.409 125.359 122.820 0.216 0.000 2.561 116 A HA 0.308 4.629 4.320 0.002 0.000 0.251 116 A C 0.589 178.409 177.584 0.394 0.000 1.062 116 A CA 0.189 52.345 52.037 0.199 0.000 0.761 116 A CB -1.152 17.901 19.000 0.088 0.000 0.986 116 A HN 1.127 nan 8.150 nan 0.000 0.510 117 L N 0.707 122.062 121.223 0.219 0.000 4.232 117 L HA -0.279 4.062 4.340 0.002 0.000 0.415 117 L C 1.157 178.285 176.870 0.431 0.000 1.168 117 L CA 0.404 55.419 54.840 0.292 0.000 0.966 117 L CB -2.080 40.150 42.059 0.285 0.000 2.052 117 L HN 0.977 nan 8.230 nan 0.000 0.887 118 G N -0.228 108.654 108.800 0.136 0.000 2.773 118 G HA2 0.626 4.587 3.960 0.002 0.000 0.186 118 G HA3 0.626 4.587 3.960 0.002 0.000 0.186 118 G C 0.042 174.935 174.900 -0.012 0.000 1.411 118 G CA -0.867 44.132 45.100 -0.167 0.000 1.054 118 G HN 0.061 nan 8.290 nan 0.000 0.579 119 L N 1.193 122.261 121.223 -0.258 0.000 2.578 119 L HA 0.106 4.447 4.340 0.002 0.000 0.279 119 L C 0.275 177.230 176.870 0.142 0.000 1.227 119 L CA 0.233 54.913 54.840 -0.267 0.000 0.900 119 L CB 0.518 42.142 42.059 -0.726 0.000 1.144 119 L HN 0.751 nan 8.230 nan 0.000 0.496 120 D N 0.986 121.512 120.400 0.210 0.000 2.556 120 D HA 0.131 4.772 4.640 0.002 0.000 0.237 120 D C 0.172 176.605 176.300 0.222 0.000 1.296 120 D CA -0.357 53.785 54.000 0.236 0.000 0.807 120 D CB 0.435 41.355 40.800 0.201 0.000 1.084 120 D HN 0.309 nan 8.370 nan 0.000 0.510 121 R N 0.418 121.062 120.500 0.240 0.000 2.670 121 R HA 0.412 4.753 4.340 0.002 0.000 0.289 121 R C -2.105 174.375 176.300 0.301 0.000 0.965 121 R CA -1.883 54.351 56.100 0.223 0.000 0.899 121 R CB 1.906 32.307 30.300 0.169 0.000 1.173 121 R HN -0.249 nan 8.270 nan 0.000 0.456 122 P HA -0.249 nan 4.420 nan 0.000 0.216 122 P C 0.462 178.003 177.300 0.402 0.000 1.154 122 P CA 1.708 64.969 63.100 0.268 0.000 0.865 122 P CB 0.145 31.898 31.700 0.088 0.000 0.789 123 D N -1.076 119.518 120.400 0.323 0.000 2.218 123 D HA -0.205 4.436 4.640 0.002 0.000 0.204 123 D C 1.773 178.253 176.300 0.301 0.000 0.976 123 D CA 1.090 55.266 54.000 0.293 0.000 0.853 123 D CB -0.904 39.991 40.800 0.159 0.000 0.939 123 D HN 0.238 nan 8.370 nan 0.000 0.481 124 Q N -0.769 119.187 119.800 0.260 0.000 2.083 124 Q HA -0.049 4.292 4.340 0.002 0.000 0.198 124 Q C 1.591 177.745 176.000 0.256 0.000 0.969 124 Q CA 1.178 57.112 55.803 0.218 0.000 0.838 124 Q CB -0.253 28.434 28.738 -0.085 0.000 0.900 124 Q HN 0.451 nan 8.270 nan 0.000 0.436 125 W N 0.942 122.427 121.300 0.308 0.000 2.402 125 W HA -0.122 4.540 4.660 0.003 0.000 0.286 125 W C 2.202 179.056 176.519 0.559 0.000 1.221 125 W CA 0.999 58.597 57.345 0.422 0.000 1.257 125 W CB 0.044 29.698 29.460 0.324 0.000 1.120 125 W HN 0.193 nan 8.180 nan 0.000 0.551 126 E N -0.292 120.303 120.200 0.657 0.000 2.072 126 E HA -0.161 4.190 4.350 0.002 0.000 0.191 126 E C 2.062 178.989 176.600 0.546 0.000 0.985 126 E CA 2.179 58.981 56.400 0.670 0.000 0.801 126 E CB -0.479 29.617 29.700 0.660 0.000 0.750 126 E HN -0.017 nan 8.360 nan 0.000 0.452 127 T N -0.355 114.416 114.554 0.362 0.000 2.708 127 T HA -0.165 4.186 4.350 0.002 0.000 0.266 127 T C 1.181 175.903 174.700 0.036 0.000 1.037 127 T CA 1.352 63.550 62.100 0.164 0.000 1.146 127 T CB -0.582 68.324 68.868 0.064 0.000 0.865 127 T HN 0.426 nan 8.240 nan 0.000 0.435 128 W N 0.944 122.187 121.300 -0.096 0.000 2.355 128 W HA -0.072 4.589 4.660 0.002 0.000 0.309 128 W C 1.629 178.043 176.519 -0.174 0.000 1.206 128 W CA 0.805 57.996 57.345 -0.256 0.000 1.284 128 W CB -0.681 28.581 29.460 -0.330 0.000 1.145 128 W HN 0.180 nan 8.180 nan 0.000 0.502 129 F N -1.346 118.497 119.950 -0.179 0.000 2.113 129 F HA -0.162 4.366 4.527 0.002 0.000 0.297 129 F C 1.966 177.392 175.800 -0.625 0.000 1.103 129 F CA 1.947 59.637 58.000 -0.516 0.000 1.248 129 F CB -1.036 37.751 39.000 -0.355 0.000 0.999 129 F HN -0.161 nan 8.300 nan 0.000 0.475 130 Y N -1.618 118.756 120.300 0.124 0.000 2.510 130 Y HA -0.005 4.546 4.550 0.002 0.000 0.273 130 Y C 2.147 178.044 175.900 -0.006 0.000 1.119 130 Y CA 0.721 58.872 58.100 0.085 0.000 1.286 130 Y CB 0.069 38.644 38.460 0.191 0.000 1.061 130 Y HN 0.051 nan 8.280 nan 0.000 0.542 131 S N -2.168 113.533 115.700 0.001 0.000 2.651 131 S HA 0.162 4.633 4.470 0.002 0.000 0.259 131 S C 0.820 175.314 174.600 -0.178 0.000 1.073 131 S CA -0.267 57.900 58.200 -0.055 0.000 1.090 131 S CB -0.419 62.765 63.200 -0.026 0.000 1.042 131 S HN 0.272 nan 8.310 nan 0.000 0.581 132 L N 1.651 122.682 121.223 -0.321 0.000 2.653 132 L HA 0.479 4.820 4.340 0.002 0.000 0.231 132 L C 1.614 178.191 176.870 -0.489 0.000 1.153 132 L CA 0.420 55.027 54.840 -0.389 0.000 0.933 132 L CB -0.089 41.712 42.059 -0.430 0.000 1.175 132 L HN 0.623 nan 8.230 nan 0.000 0.473 133 G N -0.195 108.307 108.800 -0.497 0.000 2.176 133 G HA2 -0.260 3.701 3.960 0.002 0.000 0.232 133 G HA3 -0.260 3.701 3.960 0.002 0.000 0.232 133 G C 0.945 175.437 174.900 -0.681 0.000 0.986 133 G CA 0.119 44.948 45.100 -0.451 0.000 0.643 133 G HN 0.425 nan 8.290 nan 0.000 0.522 134 G N 0.481 108.489 108.800 -1.321 0.000 2.422 134 G HA2 0.076 4.037 3.960 0.002 0.000 0.218 134 G HA3 0.076 4.037 3.960 0.002 0.000 0.218 134 G C 1.745 176.161 174.900 -0.807 0.000 1.146 134 G CA 1.644 45.608 45.100 -1.894 0.000 0.769 134 G HN 1.015 nan 8.290 nan 0.000 0.547 135 L N 0.958 121.935 121.223 -0.411 0.000 2.046 135 L HA -0.027 4.314 4.340 0.002 0.000 0.208 135 L C 2.187 179.007 176.870 -0.083 0.000 1.077 135 L CA 2.577 57.388 54.840 -0.049 0.000 0.747 135 L CB -0.621 41.371 42.059 -0.112 0.000 0.896 135 L HN 0.256 nan 8.230 nan 0.000 0.432 136 D N -0.965 119.358 120.400 -0.128 0.000 2.178 136 D HA -0.179 4.462 4.640 0.002 0.000 0.202 136 D C 2.172 178.440 176.300 -0.054 0.000 0.974 136 D CA 1.290 55.253 54.000 -0.063 0.000 0.841 136 D CB -0.058 40.714 40.800 -0.047 0.000 0.953 136 D HN 0.489 nan 8.370 nan 0.000 0.478 137 I N 0.289 120.805 120.570 -0.090 0.000 2.179 137 I HA -0.232 3.939 4.170 0.002 0.000 0.242 137 I C 2.453 178.519 176.117 -0.085 0.000 1.088 137 I CA 1.036 62.328 61.300 -0.013 0.000 1.357 137 I CB -0.335 37.689 38.000 0.039 0.000 1.051 137 I HN 0.036 nan 8.210 nan 0.000 0.409 138 A N 0.836 123.589 122.820 -0.111 0.000 1.902 138 A HA -0.202 4.119 4.320 0.002 0.000 0.217 138 A C 2.412 179.939 177.584 -0.094 0.000 1.181 138 A CA 1.476 53.410 52.037 -0.172 0.000 0.623 138 A CB -0.561 18.126 19.000 -0.521 0.000 0.818 138 A HN 0.310 nan 8.150 nan 0.000 0.443 139 R N -0.880 119.566 120.500 -0.091 0.000 2.075 139 R HA -0.067 4.274 4.340 0.002 0.000 0.232 139 R C 2.477 178.753 176.300 -0.040 0.000 1.126 139 R CA 1.447 57.499 56.100 -0.081 0.000 0.963 139 R CB -0.282 29.957 30.300 -0.101 0.000 0.858 139 R HN 0.488 nan 8.270 nan 0.000 0.435 140 R N 0.163 120.631 120.500 -0.054 0.000 2.075 140 R HA -0.060 4.282 4.340 0.002 0.000 0.232 140 R C 2.318 178.471 176.300 -0.244 0.000 1.126 140 R CA 1.355 57.435 56.100 -0.033 0.000 0.963 140 R CB -0.281 30.087 30.300 0.113 0.000 0.858 140 R HN 0.192 nan 8.270 nan 0.000 0.435 141 A N 0.394 122.832 122.820 -0.638 0.000 1.898 141 A HA -0.129 4.192 4.320 0.002 0.000 0.216 141 A C 1.868 179.207 177.584 -0.408 0.000 1.181 141 A CA 1.122 52.580 52.037 -0.964 0.000 0.620 141 A CB -0.541 17.802 19.000 -1.094 0.000 0.819 141 A HN 0.211 nan 8.150 nan 0.000 0.442 142 F N 0.124 119.939 119.950 -0.226 0.000 2.259 142 F HA -0.007 4.521 4.527 0.002 0.000 0.298 142 F C 2.706 178.457 175.800 -0.082 0.000 1.088 142 F CA 0.828 58.762 58.000 -0.110 0.000 1.358 142 F CB -0.243 38.703 39.000 -0.089 0.000 1.040 142 F HN 0.258 nan 8.300 nan 0.000 0.505 143 A N -0.054 122.824 122.820 0.096 0.000 1.972 143 A HA -0.204 4.117 4.320 0.002 0.000 0.219 143 A C 2.059 179.689 177.584 0.075 0.000 1.169 143 A CA 1.696 53.792 52.037 0.098 0.000 0.635 143 A CB -0.676 18.390 19.000 0.110 0.000 0.810 143 A HN 0.436 nan 8.150 nan 0.000 0.446 144 E N -0.403 119.827 120.200 0.050 0.000 2.268 144 E HA -0.146 4.205 4.350 0.002 0.000 0.195 144 E C 1.352 177.984 176.600 0.055 0.000 0.995 144 E CA 0.831 57.270 56.400 0.064 0.000 0.836 144 E CB -0.030 29.723 29.700 0.089 0.000 0.763 144 E HN 0.591 nan 8.360 nan 0.000 0.491 145 Q N -0.609 119.215 119.800 0.041 0.000 2.360 145 Q HA 0.082 4.423 4.340 0.002 0.000 0.202 145 Q C 0.922 176.921 176.000 -0.001 0.000 0.915 145 Q CA 0.591 56.422 55.803 0.047 0.000 0.943 145 Q CB 1.200 29.982 28.738 0.072 0.000 1.064 145 Q HN 0.362 nan 8.270 nan 0.000 0.511 146 G N 1.232 110.044 108.800 0.020 0.000 2.182 146 G HA2 -0.247 3.714 3.960 0.002 0.000 0.248 146 G HA3 -0.247 3.714 3.960 0.002 0.000 0.248 146 G C -0.243 174.645 174.900 -0.019 0.000 1.042 146 G CA 0.117 45.223 45.100 0.010 0.000 0.775 146 G HN 0.260 nan 8.290 nan 0.000 0.501 147 L N -1.347 119.884 121.223 0.014 0.000 2.388 147 L HA 0.755 5.096 4.340 0.002 0.000 0.264 147 L C -0.555 176.347 176.870 0.053 0.000 0.998 147 L CA -1.315 53.520 54.840 -0.008 0.000 0.817 147 L CB 2.063 44.101 42.059 -0.036 0.000 1.338 147 L HN 0.075 nan 8.230 nan 0.000 0.414 148 F N 2.168 122.008 119.950 -0.182 0.000 2.361 148 F HA 0.341 4.869 4.527 0.002 0.000 0.364 148 F C -0.584 174.993 175.800 -0.370 0.000 1.117 148 F CA -0.654 57.155 58.000 -0.318 0.000 1.071 148 F CB 0.716 39.311 39.000 -0.675 0.000 1.188 148 F HN 0.305 nan 8.300 nan 0.000 0.464 149 Y N 6.761 126.434 120.300 -1.045 0.000 2.486 149 Y HA 0.332 4.883 4.550 0.002 0.000 0.348 149 Y C 0.362 175.679 175.900 -0.971 0.000 1.000 149 Y CA -0.171 57.378 58.100 -0.919 0.000 1.253 149 Y CB 0.836 38.822 38.460 -0.791 0.000 1.140 149 Y HN 0.521 nan 8.280 nan 0.000 0.526 150 V N 5.392 124.795 119.914 -0.851 0.000 2.255 150 V HA 0.137 4.258 4.120 0.002 0.000 0.243 150 V C 1.203 177.028 176.094 -0.448 0.000 1.038 150 V CA 1.590 63.618 62.300 -0.454 0.000 1.008 150 V CB -0.939 30.852 31.823 -0.052 0.000 0.645 150 V HN 1.009 nan 8.190 nan 0.000 0.449 151 G N -0.858 107.477 108.800 -0.775 0.000 2.338 151 G HA2 0.399 4.361 3.960 0.002 0.000 0.295 151 G HA3 0.399 4.361 3.960 0.002 0.000 0.295 151 G C -3.401 171.097 174.900 -0.671 0.000 1.461 151 G CA -0.605 44.143 45.100 -0.586 0.000 0.817 151 G HN 0.030 nan 8.290 nan 0.000 0.556 152 P HA 0.493 nan 4.420 nan 0.000 0.277 152 P C -0.649 176.440 177.300 -0.352 0.000 1.240 152 P CA -0.350 62.456 63.100 -0.490 0.000 0.798 152 P CB 2.054 33.276 31.700 -0.796 0.000 0.979 153 V N 3.617 123.337 119.914 -0.324 0.000 2.376 153 V HA 0.135 4.257 4.120 0.002 0.000 0.287 153 V C 0.645 176.566 176.094 -0.289 0.000 1.015 153 V CA -0.602 61.503 62.300 -0.325 0.000 0.834 153 V CB 1.157 32.770 31.823 -0.350 0.000 1.001 153 V HN 0.519 nan 8.190 nan 0.000 0.428 154 Q N 3.566 123.142 119.800 -0.374 0.000 2.474 154 Q HA 0.179 4.520 4.340 0.002 0.000 0.256 154 Q C 0.343 176.449 176.000 0.177 0.000 1.048 154 Q CA 0.395 56.026 55.803 -0.285 0.000 0.922 154 Q CB 1.350 29.523 28.738 -0.942 0.000 1.288 154 Q HN 0.968 nan 8.270 nan 0.000 0.484 155 H N -0.903 118.301 119.070 0.224 0.000 3.541 155 H HA 0.113 4.670 4.556 0.002 0.000 0.121 155 H C -0.717 174.695 175.328 0.140 0.000 1.206 155 H CA 0.085 56.286 56.048 0.256 0.000 1.090 155 H CB 1.453 31.374 29.762 0.266 0.000 0.943 155 H HN 0.620 nan 8.280 nan 0.000 0.220 156 D N -0.009 120.152 120.400 -0.397 0.000 2.808 156 D HA 0.209 4.850 4.640 0.002 0.000 0.294 156 D C -1.119 174.999 176.300 -0.303 0.000 1.278 156 D CA -0.015 53.721 54.000 -0.440 0.000 0.756 156 D CB 1.103 41.403 40.800 -0.834 0.000 1.271 156 D HN 0.299 nan 8.370 nan 0.000 0.425 157 L N 0.007 121.128 121.223 -0.170 0.000 2.469 157 L HA 0.672 5.013 4.340 0.002 0.000 0.253 157 L C 0.065 176.840 176.870 -0.159 0.000 1.143 157 L CA -0.272 54.488 54.840 -0.133 0.000 0.804 157 L CB 0.135 42.168 42.059 -0.043 0.000 1.214 157 L HN 0.333 nan 8.230 nan 0.000 0.476 158 N N -0.570 118.039 118.700 -0.152 0.000 2.292 158 N HA 0.774 5.515 4.740 0.002 0.000 0.303 158 N C -1.070 174.470 175.510 0.050 0.000 1.140 158 N CA -0.882 52.127 53.050 -0.069 0.000 0.788 158 N CB 2.592 41.026 38.487 -0.088 0.000 1.361 158 N HN 0.778 nan 8.380 nan 0.000 0.489 159 I N -2.012 118.657 120.570 0.164 0.000 3.067 159 I HA 0.643 4.814 4.170 0.002 0.000 0.312 159 I C -1.125 175.142 176.117 0.250 0.000 1.073 159 I CA -1.010 60.410 61.300 0.199 0.000 1.016 159 I CB 1.780 39.849 38.000 0.114 0.000 1.227 159 I HN 0.352 nan 8.210 nan 0.000 0.456 160 I N 2.162 122.820 120.570 0.146 0.000 2.474 160 I HA 0.420 4.591 4.170 0.002 0.000 0.294 160 I C -0.601 175.497 176.117 -0.032 0.000 1.005 160 I CA -0.529 60.844 61.300 0.123 0.000 1.113 160 I CB 1.579 39.627 38.000 0.080 0.000 1.289 160 I HN 0.524 nan 8.210 nan 0.000 0.436 161 H N 3.549 122.698 119.070 0.132 0.000 2.469 161 H HA 0.491 5.048 4.556 0.002 0.000 0.342 161 H C -0.873 174.486 175.328 0.052 0.000 1.115 161 H CA -0.485 55.638 56.048 0.125 0.000 1.204 161 H CB 2.349 32.219 29.762 0.179 0.000 1.492 161 H HN 0.435 nan 8.280 nan 0.000 0.499 162 S N 1.222 117.026 115.700 0.174 0.000 2.549 162 S HA 0.205 4.676 4.470 0.002 0.000 0.280 162 S C 0.673 175.389 174.600 0.193 0.000 1.109 162 S CA -0.819 57.447 58.200 0.110 0.000 0.905 162 S CB 1.562 64.780 63.200 0.031 0.000 1.081 162 S HN 0.674 nan 8.310 nan 0.000 0.477 163 K N 1.497 121.962 120.400 0.108 0.000 2.167 163 K HA 0.129 4.450 4.320 0.002 0.000 0.203 163 K C 0.118 176.874 176.600 0.259 0.000 1.052 163 K CA 0.846 57.212 56.287 0.130 0.000 0.956 163 K CB 0.095 32.610 32.500 0.026 0.000 0.735 163 K HN 0.400 nan 8.250 nan 0.000 0.451 164 K N 0.819 121.297 120.400 0.129 0.000 2.340 164 K HA 0.300 4.621 4.320 0.002 0.000 0.244 164 K C -2.753 173.612 176.600 -0.393 0.000 0.973 164 K CA -2.425 53.845 56.287 -0.029 0.000 0.828 164 K CB 1.678 34.134 32.500 -0.074 0.000 1.226 164 K HN -0.187 nan 8.250 nan 0.000 0.437 165 P HA 0.099 nan 4.420 nan 0.000 0.268 165 P C -0.718 176.326 177.300 -0.426 0.000 1.204 165 P CA 0.317 62.917 63.100 -0.834 0.000 0.768 165 P CB 0.478 31.723 31.700 -0.758 0.000 0.842 166 I N 4.410 124.763 120.570 -0.362 0.000 2.437 166 I HA 0.293 4.464 4.170 0.002 0.000 0.279 166 I C 1.369 177.351 176.117 -0.224 0.000 1.028 166 I CA -0.420 60.667 61.300 -0.355 0.000 1.142 166 I CB 1.539 39.212 38.000 -0.546 0.000 1.266 166 I HN 0.218 nan 8.210 nan 0.000 0.461 167 R N 4.927 125.335 120.500 -0.154 0.000 2.365 167 R HA 0.256 4.597 4.340 0.002 0.000 0.223 167 R C 0.139 176.451 176.300 0.019 0.000 0.899 167 R CA 0.020 56.084 56.100 -0.060 0.000 1.059 167 R CB 0.636 30.896 30.300 -0.066 0.000 1.086 167 R HN 0.591 nan 8.270 nan 0.000 0.522 168 R N -2.132 118.391 120.500 0.037 0.000 2.752 168 R HA 0.154 4.495 4.340 0.002 0.000 0.271 168 R C -0.010 176.427 176.300 0.228 0.000 1.026 168 R CA -0.809 55.374 56.100 0.139 0.000 0.901 168 R CB 0.019 30.377 30.300 0.098 0.000 1.243 168 R HN -0.170 nan 8.270 nan 0.000 0.463 169 F N 1.588 121.632 119.950 0.156 0.000 2.087 169 F HA -0.194 4.334 4.527 0.002 0.000 0.299 169 F C 1.414 177.306 175.800 0.154 0.000 1.100 169 F CA 2.246 60.340 58.000 0.156 0.000 1.226 169 F CB 0.098 39.053 39.000 -0.075 0.000 0.983 169 F HN 0.732 nan 8.300 nan 0.000 0.479 170 E N 0.105 120.392 120.200 0.145 0.000 2.338 170 E HA -0.159 4.192 4.350 0.002 0.000 0.197 170 E C 1.537 178.103 176.600 -0.057 0.000 1.007 170 E CA 1.119 57.531 56.400 0.021 0.000 0.849 170 E CB -0.465 29.291 29.700 0.094 0.000 0.774 170 E HN 0.446 nan 8.360 nan 0.000 0.506 171 D N -0.691 119.662 120.400 -0.079 0.000 2.371 171 D HA -0.065 4.577 4.640 0.002 0.000 0.221 171 D C 0.733 176.875 176.300 -0.263 0.000 0.986 171 D CA 0.426 54.321 54.000 -0.174 0.000 0.899 171 D CB -0.077 40.584 40.800 -0.230 0.000 0.902 171 D HN 0.222 nan 8.370 nan 0.000 0.530 172 F N 1.185 121.038 119.950 -0.162 0.000 2.558 172 F HA 0.041 4.569 4.527 0.002 0.000 0.298 172 F C 1.131 176.856 175.800 -0.125 0.000 1.119 172 F CA 0.382 58.305 58.000 -0.129 0.000 1.451 172 F CB -0.085 38.836 39.000 -0.132 0.000 1.091 172 F HN -0.345 nan 8.300 nan 0.000 0.563 173 K N 0.557 120.951 120.400 -0.009 0.000 2.472 173 K HA 0.196 4.517 4.320 0.002 0.000 0.280 173 K C 1.226 177.816 176.600 -0.016 0.000 1.028 173 K CA 0.828 57.105 56.287 -0.016 0.000 1.045 173 K CB -0.040 32.441 32.500 -0.031 0.000 0.902 173 K HN 0.351 nan 8.250 nan 0.000 0.478 174 G N 1.452 110.251 108.800 -0.001 0.000 2.184 174 G HA2 -0.259 3.702 3.960 0.002 0.000 0.264 174 G HA3 -0.259 3.702 3.960 0.002 0.000 0.264 174 G C 0.210 175.100 174.900 -0.017 0.000 0.975 174 G CA 0.005 45.099 45.100 -0.010 0.000 0.642 174 G HN 0.443 nan 8.290 nan 0.000 0.536 175 V N 1.379 121.287 119.914 -0.010 0.000 2.508 175 V HA 0.259 4.380 4.120 0.002 0.000 0.281 175 V C 0.903 176.988 176.094 -0.015 0.000 1.041 175 V CA 0.109 62.392 62.300 -0.029 0.000 1.016 175 V CB 1.305 33.102 31.823 -0.042 0.000 0.984 175 V HN 0.312 nan 8.190 nan 0.000 0.478 176 K N 5.069 125.448 120.400 -0.035 0.000 2.292 176 K HA 0.420 4.741 4.320 0.002 0.000 0.290 176 K C -0.759 175.808 176.600 -0.055 0.000 1.083 176 K CA -0.381 55.884 56.287 -0.036 0.000 0.918 176 K CB 0.756 33.232 32.500 -0.040 0.000 1.089 176 K HN 0.411 nan 8.250 nan 0.000 0.473 177 L N 3.310 124.498 121.223 -0.059 0.000 2.349 177 L HA 0.328 4.669 4.340 0.002 0.000 0.278 177 L C -0.576 176.231 176.870 -0.104 0.000 0.996 177 L CA -0.575 54.201 54.840 -0.106 0.000 0.825 177 L CB 1.270 43.229 42.059 -0.167 0.000 1.243 177 L HN 0.446 nan 8.230 nan 0.000 0.412 178 R N 4.809 125.250 120.500 -0.099 0.000 2.340 178 R HA 0.680 5.021 4.340 0.002 0.000 0.300 178 R C -1.404 174.861 176.300 -0.059 0.000 1.069 178 R CA -0.044 56.019 56.100 -0.062 0.000 0.984 178 R CB 0.645 30.912 30.300 -0.056 0.000 1.003 178 R HN 0.610 nan 8.270 nan 0.000 0.459 179 V N 2.102 122.005 119.914 -0.019 0.000 3.206 179 V HA 0.521 4.642 4.120 0.002 0.000 0.305 179 V C -2.388 173.746 176.094 0.067 0.000 1.257 179 V CA -1.651 60.662 62.300 0.022 0.000 1.057 179 V CB 2.249 34.069 31.823 -0.005 0.000 1.075 179 V HN 0.661 nan 8.190 nan 0.000 0.443 180 P HA 0.254 nan 4.420 nan 0.000 0.236 180 P C 0.741 178.042 177.300 0.002 0.000 1.709 180 P CA 1.174 64.337 63.100 0.105 0.000 0.942 180 P CB -0.027 31.799 31.700 0.209 0.000 1.615 181 G N 0.366 109.152 108.800 -0.024 0.000 2.601 181 G HA2 -0.044 3.917 3.960 0.002 0.000 0.261 181 G HA3 -0.044 3.917 3.960 0.002 0.000 0.261 181 G C 0.451 175.315 174.900 -0.060 0.000 1.289 181 G CA 0.161 45.236 45.100 -0.041 0.000 0.920 181 G HN 0.679 nan 8.290 nan 0.000 0.571 182 G N -1.461 107.311 108.800 -0.046 0.000 2.594 182 G HA2 -0.179 3.782 3.960 0.002 0.000 0.297 182 G HA3 -0.179 3.782 3.960 0.002 0.000 0.297 182 G C 1.311 175.931 174.900 -0.467 0.000 1.273 182 G CA 1.506 46.460 45.100 -0.242 0.000 0.974 182 G HN 1.746 nan 8.290 nan 0.000 0.552 183 M N -0.089 118.886 119.600 -1.042 0.000 2.319 183 M HA -0.004 4.477 4.480 0.002 0.000 0.265 183 M C 2.574 178.666 176.300 -0.347 0.000 1.068 183 M CA 1.301 56.034 55.300 -0.944 0.000 1.118 183 M CB -0.317 31.528 32.600 -1.259 0.000 1.395 183 M HN 0.525 nan 8.290 nan 0.000 0.435 184 I N 0.448 120.885 120.570 -0.222 0.000 2.142 184 I HA -0.208 3.963 4.170 0.002 0.000 0.240 184 I C 2.665 178.853 176.117 0.119 0.000 1.078 184 I CA 1.648 62.943 61.300 -0.007 0.000 1.343 184 I CB -1.978 36.072 38.000 0.083 0.000 1.046 184 I HN 0.234 nan 8.210 nan 0.000 0.405 185 A N 0.266 123.141 122.820 0.091 0.000 1.933 185 A HA -0.239 4.082 4.320 0.002 0.000 0.218 185 A C 2.377 180.043 177.584 0.137 0.000 1.175 185 A CA 1.766 53.892 52.037 0.148 0.000 0.628 185 A CB -0.732 18.317 19.000 0.080 0.000 0.814 185 A HN 0.516 nan 8.150 nan 0.000 0.444 186 E N -0.274 119.977 120.200 0.085 0.000 2.110 186 E HA -0.138 4.214 4.350 0.002 0.000 0.193 186 E C 1.825 178.473 176.600 0.080 0.000 0.988 186 E CA 1.384 57.854 56.400 0.118 0.000 0.804 186 E CB -0.115 29.710 29.700 0.209 0.000 0.745 186 E HN 0.332 nan 8.360 nan 0.000 0.458 187 V N 0.308 120.227 119.914 0.008 0.000 2.358 187 V HA -0.223 3.898 4.120 0.002 0.000 0.246 187 V C 1.911 177.965 176.094 -0.067 0.000 1.047 187 V CA 1.646 63.913 62.300 -0.056 0.000 1.035 187 V CB -0.537 31.185 31.823 -0.170 0.000 0.658 187 V HN 0.294 nan 8.190 nan 0.000 0.452 188 F N 0.677 120.644 119.950 0.028 0.000 2.234 188 F HA -0.040 4.489 4.527 0.002 0.000 0.299 188 F C 2.378 178.179 175.800 0.002 0.000 1.087 188 F CA 1.116 59.111 58.000 -0.008 0.000 1.340 188 F CB -0.889 38.070 39.000 -0.069 0.000 1.031 188 F HN 0.088 nan 8.300 nan 0.000 0.500 189 A N -0.072 122.859 122.820 0.185 0.000 1.933 189 A HA -0.030 4.291 4.320 0.002 0.000 0.218 189 A C 2.375 180.006 177.584 0.078 0.000 1.175 189 A CA 1.514 53.620 52.037 0.117 0.000 0.628 189 A CB -1.170 17.890 19.000 0.100 0.000 0.814 189 A HN 0.272 nan 8.150 nan 0.000 0.444 190 A N -0.598 122.264 122.820 0.070 0.000 2.121 190 A HA 0.320 4.641 4.320 0.002 0.000 0.218 190 A C 2.034 179.639 177.584 0.035 0.000 1.154 190 A CA 1.461 53.529 52.037 0.052 0.000 0.679 190 A CB -0.535 18.497 19.000 0.053 0.000 0.795 190 A HN 1.033 nan 8.150 nan 0.000 0.458 191 A N -1.858 120.957 122.820 -0.009 0.000 2.337 191 A HA 0.454 4.775 4.320 0.002 0.000 0.227 191 A C 1.613 179.114 177.584 -0.139 0.000 1.259 191 A CA 0.994 52.913 52.037 -0.198 0.000 0.870 191 A CB -0.805 17.907 19.000 -0.480 0.000 0.927 191 A HN 1.735 nan 8.150 nan 0.000 0.497 192 G N -1.819 106.973 108.800 -0.014 0.000 2.175 192 G HA2 0.069 4.030 3.960 0.002 0.000 0.244 192 G HA3 0.069 4.030 3.960 0.002 0.000 0.244 192 G C 0.516 175.445 174.900 0.048 0.000 0.982 192 G CA 0.226 45.331 45.100 0.009 0.000 0.641 192 G HN 1.576 nan 8.290 nan 0.000 0.527 193 A N 0.031 122.911 122.820 0.100 0.000 2.332 193 A HA 0.727 5.049 4.320 0.002 0.000 0.258 193 A C 0.698 178.324 177.584 0.070 0.000 1.087 193 A CA 0.792 52.897 52.037 0.112 0.000 0.802 193 A CB 0.644 19.754 19.000 0.183 0.000 1.042 193 A HN 0.984 nan 8.150 nan 0.000 0.489 194 S N 1.034 116.758 115.700 0.040 0.000 2.404 194 S HA 0.453 4.924 4.470 0.002 0.000 0.309 194 S C 0.406 175.016 174.600 0.015 0.000 1.076 194 S CA -0.237 57.977 58.200 0.024 0.000 1.095 194 S CB 0.397 63.601 63.200 0.007 0.000 0.972 194 S HN 0.952 nan 8.310 nan 0.000 0.484 195 T N 0.537 115.107 114.554 0.026 0.000 2.909 195 T HA 0.722 5.073 4.350 0.002 0.000 0.286 195 T C -0.154 174.546 174.700 0.000 0.000 1.002 195 T CA -0.729 61.379 62.100 0.013 0.000 1.074 195 T CB 1.425 70.319 68.868 0.044 0.000 0.984 195 T HN 0.362 nan 8.240 nan 0.000 0.495 196 V N 2.799 122.705 119.914 -0.014 0.000 2.925 196 V HA 0.708 4.829 4.120 0.002 0.000 0.311 196 V C -1.527 174.558 176.094 -0.014 0.000 1.104 196 V CA -1.258 61.034 62.300 -0.014 0.000 0.954 196 V CB 2.032 33.844 31.823 -0.018 0.000 1.022 196 V HN 1.038 nan 8.190 nan 0.000 0.427 197 L N 6.967 128.180 121.223 -0.017 0.000 2.287 197 L HA 0.786 5.128 4.340 0.002 0.000 0.287 197 L C -1.210 175.692 176.870 0.053 0.000 1.022 197 L CA 0.206 55.030 54.840 -0.026 0.000 0.814 197 L CB 0.950 42.929 42.059 -0.134 0.000 1.217 197 L HN 0.678 nan 8.230 nan 0.000 0.420 198 L N 5.676 126.969 121.223 0.118 0.000 2.466 198 L HA 0.594 4.935 4.340 0.002 0.000 0.258 198 L C -2.416 174.542 176.870 0.147 0.000 0.973 198 L CA -1.843 53.079 54.840 0.137 0.000 0.826 198 L CB 2.362 44.432 42.059 0.018 0.000 1.372 198 L HN 0.417 nan 8.230 nan 0.000 0.409 199 P HA 0.089 nan 4.420 nan 0.000 0.272 199 P C 0.670 177.816 177.300 -0.257 0.000 1.223 199 P CA -0.168 62.767 63.100 -0.276 0.000 0.784 199 P CB 0.832 32.260 31.700 -0.453 0.000 0.923 200 G N 1.866 110.381 108.800 -0.475 0.000 2.475 200 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 200 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 200 G C 1.612 176.216 174.900 -0.493 0.000 1.125 200 G CA 0.909 45.325 45.100 -1.139 0.000 0.755 200 G HN 0.651 nan 8.290 nan 0.000 0.565 201 G N -0.063 108.579 108.800 -0.262 0.000 2.559 201 G HA2 0.008 3.969 3.960 0.002 0.000 0.216 201 G HA3 0.008 3.969 3.960 0.002 0.000 0.216 201 G C 1.415 176.284 174.900 -0.052 0.000 1.126 201 G CA 0.628 45.670 45.100 -0.097 0.000 0.778 201 G HN 0.536 nan 8.290 nan 0.000 0.543 202 E N -0.418 119.730 120.200 -0.088 0.000 2.474 202 E HA 0.126 4.477 4.350 0.002 0.000 0.195 202 E C 2.206 178.773 176.600 -0.057 0.000 1.039 202 E CA -0.337 56.032 56.400 -0.052 0.000 0.881 202 E CB 0.535 30.200 29.700 -0.059 0.000 0.970 202 E HN 0.274 nan 8.360 nan 0.000 0.486 203 V N 0.621 120.482 119.914 -0.089 0.000 2.358 203 V HA -0.271 3.850 4.120 0.002 0.000 0.246 203 V C 1.935 177.903 176.094 -0.210 0.000 1.047 203 V CA 1.726 63.904 62.300 -0.203 0.000 1.035 203 V CB -0.506 31.096 31.823 -0.370 0.000 0.658 203 V HN 0.380 nan 8.190 nan 0.000 0.452 204 Y N 2.512 122.716 120.300 -0.161 0.000 2.081 204 Y HA -0.173 4.378 4.550 0.002 0.000 0.280 204 Y C 0.170 176.005 175.900 -0.109 0.000 1.163 204 Y CA 2.496 60.531 58.100 -0.108 0.000 1.135 204 Y CB -1.319 37.166 38.460 0.042 0.000 0.970 204 Y HN 0.300 nan 8.280 nan 0.000 0.498 205 P HA -0.115 nan 4.420 nan 0.000 0.219 205 P C 1.175 178.425 177.300 -0.084 0.000 1.150 205 P CA 2.064 65.180 63.100 0.027 0.000 0.814 205 P CB -0.239 31.509 31.700 0.081 0.000 0.787 206 A N 0.211 122.973 122.820 -0.097 0.000 1.930 206 A HA -0.110 4.211 4.320 0.002 0.000 0.217 206 A C 2.400 179.894 177.584 -0.151 0.000 1.175 206 A CA 1.224 53.196 52.037 -0.109 0.000 0.627 206 A CB -1.543 17.394 19.000 -0.105 0.000 0.815 206 A HN 0.121 nan 8.150 nan 0.000 0.443 207 L N -0.904 120.185 121.223 -0.223 0.000 2.072 207 L HA -0.139 4.202 4.340 0.002 0.000 0.205 207 L C 2.744 179.471 176.870 -0.238 0.000 1.079 207 L CA 1.397 56.092 54.840 -0.241 0.000 0.752 207 L CB -0.451 41.414 42.059 -0.324 0.000 0.906 207 L HN 0.421 nan 8.230 nan 0.000 0.436 208 E N 1.099 121.108 120.200 -0.319 0.000 2.085 208 E HA -0.236 4.115 4.350 0.002 0.000 0.194 208 E C 2.133 178.638 176.600 -0.159 0.000 0.994 208 E CA 1.533 57.760 56.400 -0.288 0.000 0.801 208 E CB 0.078 29.568 29.700 -0.350 0.000 0.743 208 E HN 0.435 nan 8.360 nan 0.000 0.453 209 R N -1.332 119.093 120.500 -0.124 0.000 2.297 209 R HA 0.092 4.433 4.340 0.002 0.000 0.197 209 R C 1.425 177.681 176.300 -0.073 0.000 0.943 209 R CA 0.554 56.606 56.100 -0.080 0.000 1.038 209 R CB 0.214 30.479 30.300 -0.060 0.000 0.957 209 R HN 0.284 nan 8.270 nan 0.000 0.484 210 G N 0.397 109.144 108.800 -0.089 0.000 2.148 210 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 210 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 210 G C 0.796 175.658 174.900 -0.064 0.000 0.981 210 G CA 0.307 45.363 45.100 -0.073 0.000 0.670 210 G HN 0.200 nan 8.290 nan 0.000 0.528 211 V N 0.588 120.461 119.914 -0.068 0.000 2.515 211 V HA 0.092 4.213 4.120 0.002 0.000 0.250 211 V C 1.662 177.720 176.094 -0.059 0.000 1.058 211 V CA 2.177 64.443 62.300 -0.056 0.000 1.064 211 V CB -0.435 31.355 31.823 -0.054 0.000 0.675 211 V HN 0.795 nan 8.190 nan 0.000 0.461 212 I N -4.223 116.300 120.570 -0.077 0.000 2.892 212 I HA 0.539 4.710 4.170 0.002 0.000 0.306 212 I C 0.115 176.182 176.117 -0.084 0.000 1.078 212 I CA -0.743 60.510 61.300 -0.079 0.000 1.032 212 I CB 1.998 39.942 38.000 -0.093 0.000 1.229 212 I HN -0.206 nan 8.210 nan 0.000 0.435 213 D N 2.359 122.714 120.400 -0.075 0.000 2.338 213 D HA 0.356 4.997 4.640 0.002 0.000 0.208 213 D C 0.493 176.751 176.300 -0.071 0.000 0.997 213 D CA 0.713 54.671 54.000 -0.070 0.000 0.880 213 D CB 1.186 41.946 40.800 -0.067 0.000 0.980 213 D HN 0.698 nan 8.370 nan 0.000 0.509 214 A N -0.070 122.701 122.820 -0.083 0.000 2.610 214 A HA 0.753 5.074 4.320 0.002 0.000 0.291 214 A C -1.719 175.809 177.584 -0.094 0.000 1.086 214 A CA -0.271 51.723 52.037 -0.072 0.000 0.677 214 A CB 1.803 20.759 19.000 -0.074 0.000 1.278 214 A HN 0.047 nan 8.150 nan 0.000 0.414 215 A N 0.918 123.701 122.820 -0.061 0.000 2.488 215 A HA 0.648 4.969 4.320 0.002 0.000 0.295 215 A C -1.247 176.387 177.584 0.084 0.000 1.045 215 A CA -0.121 51.883 52.037 -0.054 0.000 0.703 215 A CB 1.101 19.999 19.000 -0.169 0.000 1.271 215 A HN 1.007 nan 8.150 nan 0.000 0.400 216 D N 1.675 122.116 120.400 0.068 0.000 2.225 216 D HA 0.590 5.231 4.640 0.002 0.000 0.249 216 D C -0.540 176.004 176.300 0.406 0.000 1.052 216 D CA 0.013 54.142 54.000 0.216 0.000 0.909 216 D CB 1.287 42.154 40.800 0.111 0.000 1.186 216 D HN 0.318 nan 8.370 nan 0.000 0.431 217 F N 2.517 122.654 119.950 0.311 0.000 1.965 217 F HA 0.224 4.752 4.527 0.002 0.000 0.219 217 F C -0.281 175.631 175.800 0.186 0.000 1.281 217 F CA 0.778 58.940 58.000 0.269 0.000 1.224 217 F CB -0.257 39.012 39.000 0.447 0.000 2.014 217 F HN 0.270 nan 8.300 nan 0.000 0.113 218 V N -0.193 119.595 119.914 -0.211 0.000 5.546 218 V HA 0.918 5.039 4.120 0.002 0.000 0.279 218 V C 0.615 176.727 176.094 0.030 0.000 1.521 218 V CA -0.151 62.029 62.300 -0.199 0.000 0.732 218 V CB 0.130 31.843 31.823 -0.183 0.000 1.397 218 V HN 0.697 nan 8.190 nan 0.000 0.420 219 G N -0.196 108.618 108.800 0.023 0.000 2.563 219 G HA2 0.468 4.429 3.960 0.002 0.000 0.283 219 G HA3 0.468 4.429 3.960 0.002 0.000 0.283 219 G C -1.368 173.525 174.900 -0.011 0.000 1.309 219 G CA -0.365 44.728 45.100 -0.012 0.000 1.022 219 G HN 0.670 nan 8.290 nan 0.000 0.501 220 P HA -0.135 nan 4.420 nan 0.000 0.215 220 P C 1.870 179.154 177.300 -0.026 0.000 1.153 220 P CA 2.070 65.044 63.100 -0.211 0.000 0.853 220 P CB 0.068 31.174 31.700 -0.991 0.000 0.788 221 A N 0.011 122.741 122.820 -0.151 0.000 1.873 221 A HA -0.098 4.223 4.320 0.002 0.000 0.215 221 A C 2.518 180.052 177.584 -0.084 0.000 1.186 221 A CA 1.913 53.861 52.037 -0.148 0.000 0.616 221 A CB -1.614 17.270 19.000 -0.192 0.000 0.823 221 A HN 0.067 nan 8.150 nan 0.000 0.442 222 V N 0.983 120.842 119.914 -0.092 0.000 2.427 222 V HA -0.210 3.911 4.120 0.002 0.000 0.248 222 V C 2.145 178.190 176.094 -0.080 0.000 1.051 222 V CA 1.990 64.238 62.300 -0.086 0.000 1.048 222 V CB -1.017 30.749 31.823 -0.095 0.000 0.666 222 V HN 0.530 nan 8.190 nan 0.000 0.456 223 N N -0.586 118.053 118.700 -0.101 0.000 2.223 223 N HA -0.186 4.555 4.740 0.002 0.000 0.185 223 N C 1.650 176.937 175.510 -0.371 0.000 1.016 223 N CA 1.408 54.156 53.050 -0.503 0.000 0.863 223 N CB -0.437 37.906 38.487 -0.240 0.000 0.983 223 N HN 0.660 nan 8.380 nan 0.000 0.429 224 Y N 1.481 121.689 120.300 -0.154 0.000 2.220 224 Y HA -0.031 4.521 4.550 0.002 0.000 0.291 224 Y C 1.764 177.607 175.900 -0.095 0.000 1.129 224 Y CA 1.375 59.373 58.100 -0.170 0.000 1.161 224 Y CB -0.277 37.890 38.460 -0.488 0.000 0.997 224 Y HN 0.124 nan 8.280 nan 0.000 0.522 225 N N 0.035 118.763 118.700 0.046 0.000 2.149 225 N HA -0.207 4.534 4.740 0.002 0.000 0.188 225 N C 1.354 176.819 175.510 -0.075 0.000 1.019 225 N CA 1.431 54.480 53.050 -0.002 0.000 0.857 225 N CB -0.259 38.210 38.487 -0.030 0.000 0.997 225 N HN 0.333 nan 8.380 nan 0.000 0.426 226 L N -0.293 120.842 121.223 -0.145 0.000 2.599 226 L HA 0.140 4.481 4.340 0.002 0.000 0.230 226 L C 1.191 178.043 176.870 -0.030 0.000 1.141 226 L CA 0.062 54.819 54.840 -0.138 0.000 0.877 226 L CB -0.185 41.746 42.059 -0.213 0.000 1.009 226 L HN 0.288 nan 8.230 nan 0.000 0.447 227 G N -0.990 107.783 108.800 -0.044 0.000 2.136 227 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 227 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 227 G C 0.547 175.584 174.900 0.229 0.000 0.989 227 G CA 0.015 45.108 45.100 -0.011 0.000 0.682 227 G HN 0.173 nan 8.290 nan 0.000 0.522 228 F N 1.374 121.360 119.950 0.061 0.000 2.250 228 F HA -0.049 4.479 4.527 0.002 0.000 0.301 228 F C 2.671 178.487 175.800 0.028 0.000 1.077 228 F CA 1.313 59.294 58.000 -0.032 0.000 1.348 228 F CB -0.900 37.882 39.000 -0.363 0.000 1.040 228 F HN 0.673 nan 8.300 nan 0.000 0.509 229 H N -0.327 118.894 119.070 0.251 0.000 2.489 229 H HA -0.064 4.493 4.556 0.002 0.000 0.293 229 H C 1.275 176.666 175.328 0.104 0.000 1.066 229 H CA 1.142 57.338 56.048 0.247 0.000 1.305 229 H CB -0.815 29.030 29.762 0.138 0.000 1.386 229 H HN 0.380 nan 8.280 nan 0.000 0.551 230 Q N 0.988 120.542 119.800 -0.410 0.000 2.424 230 Q HA 0.066 4.407 4.340 0.002 0.000 0.204 230 Q C 1.770 177.673 176.000 -0.161 0.000 0.933 230 Q CA 0.965 56.621 55.803 -0.245 0.000 0.929 230 Q CB 0.748 29.342 28.738 -0.241 0.000 1.037 230 Q HN 0.530 nan 8.270 nan 0.000 0.511 231 V N -4.614 115.189 119.914 -0.185 0.000 3.477 231 V HA 0.600 4.721 4.120 0.002 0.000 0.297 231 V C 0.197 176.207 176.094 -0.140 0.000 1.433 231 V CA -0.039 62.108 62.300 -0.255 0.000 1.052 231 V CB 0.658 32.149 31.823 -0.554 0.000 0.895 231 V HN 0.044 nan 8.190 nan 0.000 0.438 232 A N -0.241 122.560 122.820 -0.031 0.000 2.429 232 A HA 0.778 5.099 4.320 0.002 0.000 0.289 232 A C 0.302 177.923 177.584 0.061 0.000 1.043 232 A CA 0.124 52.184 52.037 0.039 0.000 0.722 232 A CB 1.696 20.760 19.000 0.105 0.000 1.243 232 A HN 0.342 nan 8.150 nan 0.000 0.415 233 K N 1.014 121.367 120.400 -0.079 0.000 2.444 233 K HA 0.468 4.789 4.320 0.002 0.000 0.193 233 K C -0.339 175.945 176.600 -0.526 0.000 1.024 233 K CA 0.912 57.022 56.287 -0.295 0.000 1.077 233 K CB -0.179 32.041 32.500 -0.466 0.000 0.833 233 K HN 0.696 nan 8.250 nan 0.000 0.517 234 Y N -1.245 119.116 120.300 0.101 0.000 2.536 234 Y HA 0.645 5.196 4.550 0.002 0.000 0.347 234 Y C -0.109 175.811 175.900 0.034 0.000 1.000 234 Y CA -1.837 56.301 58.100 0.063 0.000 1.051 234 Y CB 1.887 40.358 38.460 0.019 0.000 1.259 234 Y HN -0.063 nan 8.280 nan 0.000 0.468 235 I N 3.980 124.635 120.570 0.142 0.000 2.465 235 I HA 0.381 4.552 4.170 0.002 0.000 0.291 235 I C -1.163 174.983 176.117 0.049 0.000 1.014 235 I CA -0.816 60.463 61.300 -0.034 0.000 1.093 235 I CB 1.499 39.434 38.000 -0.108 0.000 1.267 235 I HN 0.361 nan 8.210 nan 0.000 0.431 236 I N 6.812 127.404 120.570 0.036 0.000 2.362 236 I HA 0.501 4.672 4.170 0.002 0.000 0.289 236 I C -0.160 176.029 176.117 0.119 0.000 0.994 236 I CA -0.345 61.004 61.300 0.081 0.000 1.158 236 I CB 1.205 39.256 38.000 0.086 0.000 1.315 236 I HN 0.547 nan 8.210 nan 0.000 0.451 237 M N 3.083 122.751 119.600 0.114 0.000 2.691 237 M HA 0.605 5.086 4.480 0.002 0.000 0.293 237 M C 0.578 176.952 176.300 0.123 0.000 1.259 237 M CA -0.613 54.759 55.300 0.119 0.000 0.827 237 M CB 2.687 35.327 32.600 0.067 0.000 1.753 237 M HN 0.656 nan 8.290 nan 0.000 0.465 238 G N 0.742 109.609 108.800 0.110 0.000 2.588 238 G HA2 0.524 4.486 3.960 0.002 0.000 0.278 238 G HA3 0.524 4.486 3.960 0.002 0.000 0.278 238 G C -2.718 172.223 174.900 0.069 0.000 1.307 238 G CA -1.004 44.158 45.100 0.104 0.000 1.016 238 G HN 0.356 nan 8.290 nan 0.000 0.503 239 P HA 0.153 nan 4.420 nan 0.000 0.273 239 P C -2.172 175.138 177.300 0.017 0.000 1.250 239 P CA -1.109 62.014 63.100 0.039 0.000 0.793 239 P CB 0.895 32.620 31.700 0.043 0.000 1.011 240 P HA -0.156 nan 4.420 nan 0.000 0.218 240 P C 1.162 178.461 177.300 -0.001 0.000 1.148 240 P CA 1.680 64.774 63.100 -0.010 0.000 0.822 240 P CB -0.099 31.591 31.700 -0.016 0.000 0.784 241 E N -1.718 118.484 120.200 0.004 0.000 2.274 241 E HA -0.020 4.331 4.350 0.002 0.000 0.194 241 E C 0.080 176.681 176.600 0.002 0.000 0.996 241 E CA 0.987 57.388 56.400 0.001 0.000 0.840 241 E CB -0.296 29.403 29.700 -0.003 0.000 0.772 241 E HN 0.132 nan 8.360 nan 0.000 0.491 242 T N 0.637 115.199 114.554 0.013 0.000 3.446 242 T HA 0.154 4.505 4.350 0.002 0.000 0.289 242 T C -2.427 172.290 174.700 0.029 0.000 1.203 242 T CA -0.998 61.113 62.100 0.018 0.000 1.645 242 T CB 1.231 70.111 68.868 0.020 0.000 0.841 242 T HN -0.107 nan 8.240 nan 0.000 0.617 243 P HA 0.065 nan 4.420 nan 0.000 0.218 243 P C 0.271 177.598 177.300 0.044 0.000 1.149 243 P CA 0.620 63.738 63.100 0.031 0.000 0.817 243 P CB 0.251 31.963 31.700 0.021 0.000 0.785 244 A N -1.007 121.827 122.820 0.025 0.000 2.323 244 A HA 0.411 4.732 4.320 0.002 0.000 0.305 244 A C 0.798 178.369 177.584 -0.022 0.000 1.275 244 A CA -0.482 51.550 52.037 -0.008 0.000 0.804 244 A CB -0.107 18.856 19.000 -0.061 0.000 1.152 244 A HN -0.068 nan 8.150 nan 0.000 0.487 245 I N 1.758 122.335 120.570 0.012 0.000 2.400 245 I HA -0.093 4.079 4.170 0.002 0.000 0.248 245 I C 2.377 178.453 176.117 -0.068 0.000 1.109 245 I CA 1.156 62.424 61.300 -0.054 0.000 1.425 245 I CB -0.137 37.740 38.000 -0.206 0.000 1.094 245 I HN 0.909 nan 8.210 nan 0.000 0.425 246 H N 0.378 119.365 119.070 -0.139 0.000 2.418 246 H HA 0.173 4.730 4.556 0.002 0.000 0.300 246 H C 0.483 175.779 175.328 -0.055 0.000 1.041 246 H CA 0.284 56.261 56.048 -0.118 0.000 1.364 246 H CB 0.028 29.784 29.762 -0.009 0.000 1.439 246 H HN 0.305 nan 8.280 nan 0.000 0.540 247 Q N 1.974 121.398 119.800 -0.626 0.000 3.090 247 Q HA 0.221 4.563 4.340 0.002 0.000 0.241 247 Q C -2.219 173.586 176.000 -0.326 0.000 0.958 247 Q CA -1.812 53.743 55.803 -0.413 0.000 0.715 247 Q CB 2.571 31.078 28.738 -0.386 0.000 1.298 247 Q HN 0.287 nan 8.270 nan 0.000 0.468 248 P HA -0.029 nan 4.420 nan 0.000 0.227 248 P C 0.290 177.529 177.300 -0.101 0.000 1.161 248 P CA 0.625 63.659 63.100 -0.111 0.000 0.788 248 P CB 0.693 32.380 31.700 -0.022 0.000 0.822 249 V N 1.355 121.150 119.914 -0.198 0.000 2.538 249 V HA 0.164 4.285 4.120 0.002 0.000 0.265 249 V C -0.678 175.199 176.094 -0.361 0.000 0.977 249 V CA -0.637 61.513 62.300 -0.250 0.000 0.852 249 V CB 1.071 32.700 31.823 -0.323 0.000 1.058 249 V HN -0.109 nan 8.190 nan 0.000 0.462 250 D N 4.386 124.671 120.400 -0.191 0.000 2.483 250 D HA 0.319 4.960 4.640 0.002 0.000 0.220 250 D C 0.121 176.469 176.300 0.080 0.000 1.173 250 D CA 0.004 53.950 54.000 -0.091 0.000 0.964 250 D CB 0.320 41.097 40.800 -0.039 0.000 1.046 250 D HN 0.427 nan 8.370 nan 0.000 0.517 251 L N 2.868 124.022 121.223 -0.114 0.000 2.397 251 L HA 0.275 4.616 4.340 0.002 0.000 0.271 251 L C 0.987 177.764 176.870 -0.155 0.000 1.148 251 L CA -0.228 54.544 54.840 -0.113 0.000 0.825 251 L CB 0.782 42.734 42.059 -0.178 0.000 1.117 251 L HN 0.214 nan 8.230 nan 0.000 0.456 252 M N 1.960 121.377 119.600 -0.306 0.000 2.705 252 M HA 0.449 4.930 4.480 0.002 0.000 0.272 252 M C -0.912 175.137 176.300 -0.418 0.000 1.172 252 M CA -0.481 54.478 55.300 -0.567 0.000 0.901 252 M CB 1.761 33.837 32.600 -0.875 0.000 1.516 252 M HN 0.714 nan 8.290 nan 0.000 0.530 253 D N -1.209 118.902 120.400 -0.481 0.000 2.713 253 D HA 0.478 5.119 4.640 0.002 0.000 0.306 253 D C -1.777 174.222 176.300 -0.502 0.000 1.299 253 D CA -0.603 53.141 54.000 -0.427 0.000 0.823 253 D CB 0.865 41.436 40.800 -0.382 0.000 1.353 253 D HN 0.325 nan 8.370 nan 0.000 0.447 254 F N -0.426 119.281 119.950 -0.405 0.000 2.482 254 F HA 0.631 5.159 4.527 0.002 0.000 0.331 254 F C -0.146 175.460 175.800 -0.323 0.000 1.115 254 F CA -0.294 57.585 58.000 -0.201 0.000 0.955 254 F CB 2.760 41.766 39.000 0.011 0.000 1.136 254 F HN 0.203 nan 8.300 nan 0.000 0.452 255 T N 5.290 119.786 114.554 -0.097 0.000 2.879 255 T HA 0.574 4.925 4.350 0.002 0.000 0.290 255 T C -0.714 173.922 174.700 -0.107 0.000 0.993 255 T CA -0.506 61.462 62.100 -0.221 0.000 0.975 255 T CB 1.137 69.821 68.868 -0.306 0.000 0.981 255 T HN 0.135 nan 8.240 nan 0.000 0.439 256 I N 2.918 123.412 120.570 -0.127 0.000 2.603 256 I HA 0.379 4.550 4.170 0.002 0.000 0.300 256 I C 0.639 176.659 176.117 -0.161 0.000 1.017 256 I CA -1.180 60.009 61.300 -0.185 0.000 1.098 256 I CB 1.558 39.410 38.000 -0.247 0.000 1.279 256 I HN 0.637 nan 8.210 nan 0.000 0.437 257 N N 3.568 122.137 118.700 -0.218 0.000 2.412 257 N HA -0.083 4.658 4.740 0.002 0.000 0.258 257 N C 0.826 176.309 175.510 -0.045 0.000 1.236 257 N CA -0.081 52.882 53.050 -0.144 0.000 0.882 257 N CB 0.967 39.358 38.487 -0.160 0.000 1.066 257 N HN 0.542 nan 8.380 nan 0.000 0.465 258 L N 5.184 126.418 121.223 0.018 0.000 2.046 258 L HA -0.146 4.195 4.340 0.002 0.000 0.208 258 L C 1.839 178.780 176.870 0.119 0.000 1.077 258 L CA 1.622 56.534 54.840 0.120 0.000 0.747 258 L CB -0.719 41.410 42.059 0.117 0.000 0.896 258 L HN 0.618 nan 8.230 nan 0.000 0.432 259 N N -0.577 118.155 118.700 0.053 0.000 2.120 259 N HA -0.154 4.588 4.740 0.002 0.000 0.188 259 N C 1.931 177.462 175.510 0.035 0.000 1.024 259 N CA 0.918 53.994 53.050 0.043 0.000 0.852 259 N CB -0.284 38.217 38.487 0.024 0.000 1.003 259 N HN 0.288 nan 8.380 nan 0.000 0.424 260 R N 0.552 121.052 120.500 -0.001 0.000 2.091 260 R HA -0.128 4.213 4.340 0.002 0.000 0.238 260 R C 2.047 178.368 176.300 0.035 0.000 1.136 260 R CA 0.673 56.762 56.100 -0.019 0.000 0.959 260 R CB -0.892 29.263 30.300 -0.241 0.000 0.856 260 R HN 0.524 nan 8.270 nan 0.000 0.437 261 W N 1.862 123.052 121.300 -0.183 0.000 2.355 261 W HA -0.205 4.456 4.660 0.002 0.000 0.309 261 W C 1.653 178.091 176.519 -0.134 0.000 1.206 261 W CA 1.282 58.524 57.345 -0.171 0.000 1.284 261 W CB -0.187 29.110 29.460 -0.273 0.000 1.145 261 W HN 0.072 nan 8.180 nan 0.000 0.502 262 R N 0.137 120.612 120.500 -0.041 0.000 2.193 262 R HA -0.096 4.245 4.340 0.002 0.000 0.229 262 R C 2.284 178.492 176.300 -0.152 0.000 1.110 262 R CA 1.569 57.600 56.100 -0.116 0.000 0.988 262 R CB -0.418 29.895 30.300 0.022 0.000 0.871 262 R HN 0.006 nan 8.270 nan 0.000 0.458 263 S N 0.589 116.229 115.700 -0.100 0.000 2.489 263 S HA 0.006 4.477 4.470 0.002 0.000 0.228 263 S C 0.491 174.979 174.600 -0.186 0.000 0.995 263 S CA 0.012 58.174 58.200 -0.063 0.000 0.934 263 S CB 0.056 63.284 63.200 0.047 0.000 0.771 263 S HN 0.097 nan 8.310 nan 0.000 0.522 264 L N 3.200 124.208 121.223 -0.359 0.000 2.331 264 L HA 0.363 4.704 4.340 0.002 0.000 0.278 264 L C -2.662 173.872 176.870 -0.561 0.000 1.106 264 L CA -2.182 52.274 54.840 -0.640 0.000 0.824 264 L CB 0.198 41.871 42.059 -0.642 0.000 1.142 264 L HN -0.143 nan 8.230 nan 0.000 0.443 265 P HA -0.015 nan 4.420 nan 0.000 0.265 265 P C 0.039 177.146 177.300 -0.320 0.000 1.187 265 P CA 0.080 62.995 63.100 -0.308 0.000 0.766 265 P CB 0.498 32.070 31.700 -0.213 0.000 0.820 266 K N 4.624 124.886 120.400 -0.231 0.000 2.074 266 K HA -0.168 4.153 4.320 0.002 0.000 0.209 266 K C -0.891 175.619 176.600 -0.149 0.000 1.048 266 K CA 2.023 58.193 56.287 -0.196 0.000 0.926 266 K CB -1.313 31.122 32.500 -0.109 0.000 0.713 266 K HN 0.397 nan 8.250 nan 0.000 0.444 267 P HA -0.153 nan 4.420 nan 0.000 0.216 267 P C 1.013 178.254 177.300 -0.098 0.000 1.150 267 P CA 1.185 64.237 63.100 -0.081 0.000 0.837 267 P CB 0.074 31.733 31.700 -0.068 0.000 0.786 268 L N -1.211 119.908 121.223 -0.173 0.000 2.156 268 L HA -0.130 4.211 4.340 0.002 0.000 0.208 268 L C 2.573 179.326 176.870 -0.195 0.000 1.095 268 L CA 1.239 55.958 54.840 -0.203 0.000 0.770 268 L CB -0.811 41.052 42.059 -0.327 0.000 0.914 268 L HN 0.009 nan 8.230 nan 0.000 0.439 269 Q N -0.175 119.437 119.800 -0.312 0.000 2.050 269 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 269 Q C 2.131 178.208 176.000 0.130 0.000 0.980 269 Q CA 1.306 56.894 55.803 -0.359 0.000 0.840 269 Q CB -0.003 28.352 28.738 -0.638 0.000 0.898 269 Q HN 0.396 nan 8.270 nan 0.000 0.424 270 E N 0.549 120.795 120.200 0.076 0.000 2.106 270 E HA -0.135 4.217 4.350 0.002 0.000 0.192 270 E C 1.919 178.607 176.600 0.147 0.000 0.984 270 E CA 0.895 57.384 56.400 0.149 0.000 0.806 270 E CB -0.109 29.643 29.700 0.087 0.000 0.750 270 E HN 0.303 nan 8.360 nan 0.000 0.458 271 R N -0.467 120.088 120.500 0.092 0.000 2.115 271 R HA -0.065 4.276 4.340 0.002 0.000 0.230 271 R C 2.241 178.622 176.300 0.135 0.000 1.111 271 R CA 0.787 56.933 56.100 0.076 0.000 0.976 271 R CB -0.317 29.993 30.300 0.017 0.000 0.870 271 R HN 0.122 nan 8.270 nan 0.000 0.445 272 F N 1.365 121.352 119.950 0.062 0.000 2.146 272 F HA -0.089 4.439 4.527 0.002 0.000 0.298 272 F C 1.981 177.914 175.800 0.222 0.000 1.096 272 F CA 1.115 59.196 58.000 0.135 0.000 1.275 272 F CB -0.114 39.028 39.000 0.237 0.000 1.008 272 F HN -0.139 nan 8.300 nan 0.000 0.480 273 I N 0.007 120.793 120.570 0.361 0.000 2.163 273 I HA -0.343 3.828 4.170 0.002 0.000 0.243 273 I C 2.647 178.840 176.117 0.126 0.000 1.085 273 I CA 1.361 62.810 61.300 0.249 0.000 1.347 273 I CB -0.837 37.377 38.000 0.356 0.000 1.044 273 I HN 0.201 nan 8.210 nan 0.000 0.408 274 A N 0.506 123.402 122.820 0.128 0.000 1.933 274 A HA -0.141 4.180 4.320 0.002 0.000 0.218 274 A C 2.523 180.150 177.584 0.071 0.000 1.175 274 A CA 1.748 53.847 52.037 0.104 0.000 0.628 274 A CB -0.827 18.218 19.000 0.074 0.000 0.814 274 A HN 0.436 nan 8.150 nan 0.000 0.444 275 A N -0.578 122.246 122.820 0.007 0.000 1.902 275 A HA -0.005 4.316 4.320 0.002 0.000 0.217 275 A C 2.201 179.828 177.584 0.071 0.000 1.181 275 A CA 1.782 53.831 52.037 0.019 0.000 0.623 275 A CB -0.861 18.080 19.000 -0.098 0.000 0.818 275 A HN 0.388 nan 8.150 nan 0.000 0.443 276 V N -0.825 118.984 119.914 -0.174 0.000 2.427 276 V HA -0.264 3.857 4.120 0.002 0.000 0.248 276 V C 2.343 178.439 176.094 0.004 0.000 1.051 276 V CA 2.234 64.373 62.300 -0.267 0.000 1.048 276 V CB -0.969 30.576 31.823 -0.463 0.000 0.666 276 V HN 0.810 nan 8.190 nan 0.000 0.456 277 H N -0.374 118.681 119.070 -0.026 0.000 2.389 277 H HA -0.158 4.399 4.556 0.002 0.000 0.299 277 H C 2.471 177.863 175.328 0.105 0.000 1.081 277 H CA 1.452 57.510 56.048 0.016 0.000 1.345 277 H CB 0.390 30.137 29.762 -0.024 0.000 1.393 277 H HN 0.536 nan 8.280 nan 0.000 0.520 278 E N -0.084 120.260 120.200 0.240 0.000 2.051 278 E HA -0.249 4.102 4.350 0.002 0.000 0.192 278 E C 1.894 178.661 176.600 0.279 0.000 0.991 278 E CA 1.133 57.664 56.400 0.219 0.000 0.799 278 E CB -0.238 29.558 29.700 0.160 0.000 0.748 278 E HN 0.558 nan 8.360 nan 0.000 0.449 279 Y N 1.221 121.591 120.300 0.118 0.000 2.274 279 Y HA -0.200 4.351 4.550 0.002 0.000 0.290 279 Y C 2.533 178.475 175.900 0.071 0.000 1.145 279 Y CA 1.684 59.835 58.100 0.084 0.000 1.203 279 Y CB -0.720 37.657 38.460 -0.139 0.000 0.984 279 Y HN 0.075 nan 8.280 nan 0.000 0.533 280 S N -0.453 115.188 115.700 -0.099 0.000 2.372 280 S HA -0.291 4.180 4.470 0.002 0.000 0.227 280 S C 1.714 176.121 174.600 -0.322 0.000 1.044 280 S CA 2.182 60.188 58.200 -0.323 0.000 1.050 280 S CB -0.718 62.291 63.200 -0.319 0.000 0.901 280 S HN 0.678 nan 8.310 nan 0.000 0.447 281 W N 0.543 121.879 121.300 0.060 0.000 2.640 281 W HA 0.302 4.963 4.660 0.002 0.000 0.268 281 W C 2.066 178.657 176.519 0.120 0.000 1.263 281 W CA -0.494 56.916 57.345 0.108 0.000 1.344 281 W CB -0.103 29.393 29.460 0.060 0.000 1.093 281 W HN 0.251 nan 8.180 nan 0.000 0.603 282 I N 0.027 120.751 120.570 0.258 0.000 2.252 282 I HA -0.300 3.871 4.170 0.002 0.000 0.245 282 I C 2.462 178.644 176.117 0.109 0.000 1.102 282 I CA 1.768 63.186 61.300 0.196 0.000 1.385 282 I CB -1.697 36.447 38.000 0.240 0.000 1.064 282 I HN 0.225 nan 8.210 nan 0.000 0.414 283 H N 0.143 119.092 119.070 -0.201 0.000 2.293 283 H HA -0.272 4.285 4.556 0.002 0.000 0.300 283 H C 2.396 177.690 175.328 -0.055 0.000 1.082 283 H CA 2.182 58.072 56.048 -0.264 0.000 1.308 283 H CB -0.386 28.930 29.762 -0.743 0.000 1.375 283 H HN 0.268 nan 8.280 nan 0.000 0.495 284 Y N 1.230 121.499 120.300 -0.052 0.000 2.081 284 Y HA -0.287 4.264 4.550 0.002 0.000 0.280 284 Y C 2.787 178.695 175.900 0.013 0.000 1.163 284 Y CA 2.404 60.489 58.100 -0.025 0.000 1.135 284 Y CB -0.771 37.687 38.460 -0.004 0.000 0.970 284 Y HN 0.303 nan 8.280 nan 0.000 0.498 285 A N -0.062 122.856 122.820 0.163 0.000 1.933 285 A HA -0.088 4.233 4.320 0.002 0.000 0.218 285 A C 2.469 180.015 177.584 -0.063 0.000 1.175 285 A CA 1.673 53.759 52.037 0.081 0.000 0.628 285 A CB -1.689 17.425 19.000 0.190 0.000 0.814 285 A HN 0.620 nan 8.150 nan 0.000 0.444 286 G N -0.073 108.683 108.800 -0.074 0.000 2.402 286 G HA2 -0.137 3.825 3.960 0.002 0.000 0.216 286 G HA3 -0.137 3.825 3.960 0.002 0.000 0.216 286 G C 1.418 176.206 174.900 -0.187 0.000 1.162 286 G CA 1.046 46.084 45.100 -0.103 0.000 0.777 286 G HN 0.367 nan 8.290 nan 0.000 0.539 287 I N 0.710 121.105 120.570 -0.291 0.000 2.226 287 I HA -0.114 4.057 4.170 0.002 0.000 0.245 287 I C 2.819 178.775 176.117 -0.268 0.000 1.100 287 I CA 1.028 62.147 61.300 -0.302 0.000 1.374 287 I CB -0.813 36.996 38.000 -0.318 0.000 1.057 287 I HN 0.206 nan 8.210 nan 0.000 0.413 288 Q N 0.625 120.227 119.800 -0.330 0.000 2.124 288 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 288 Q C 2.151 178.078 176.000 -0.122 0.000 0.977 288 Q CA 1.270 56.924 55.803 -0.248 0.000 0.850 288 Q CB -0.435 28.123 28.738 -0.301 0.000 0.901 288 Q HN 0.523 nan 8.270 nan 0.000 0.429 289 K N 0.458 120.795 120.400 -0.105 0.000 2.026 289 K HA -0.080 4.241 4.320 0.002 0.000 0.208 289 K C 1.992 178.542 176.600 -0.082 0.000 1.048 289 K CA 1.213 57.462 56.287 -0.064 0.000 0.929 289 K CB -0.069 32.401 32.500 -0.050 0.000 0.713 289 K HN 0.110 nan 8.250 nan 0.000 0.439 290 A N 1.567 124.316 122.820 -0.119 0.000 1.933 290 A HA -0.173 4.148 4.320 0.002 0.000 0.218 290 A C 1.767 179.256 177.584 -0.159 0.000 1.175 290 A CA 1.688 53.641 52.037 -0.141 0.000 0.628 290 A CB -0.607 18.294 19.000 -0.165 0.000 0.814 290 A HN 0.406 nan 8.150 nan 0.000 0.444 291 N N 0.214 118.823 118.700 -0.151 0.000 2.166 291 N HA -0.084 4.657 4.740 0.002 0.000 0.186 291 N C 1.602 177.060 175.510 -0.087 0.000 1.019 291 N CA 1.232 54.177 53.050 -0.175 0.000 0.856 291 N CB -0.508 37.914 38.487 -0.109 0.000 0.993 291 N HN 0.520 nan 8.380 nan 0.000 0.426 292 L N 1.141 122.373 121.223 0.015 0.000 2.083 292 L HA -0.138 4.203 4.340 0.002 0.000 0.209 292 L C 1.897 178.800 176.870 0.054 0.000 1.083 292 L CA 1.196 56.101 54.840 0.108 0.000 0.752 292 L CB -0.299 41.798 42.059 0.064 0.000 0.899 292 L HN 0.196 nan 8.230 nan 0.000 0.433 293 E N -0.159 120.014 120.200 -0.044 0.000 2.274 293 E HA -0.113 4.238 4.350 0.002 0.000 0.194 293 E C 2.220 178.715 176.600 -0.174 0.000 0.996 293 E CA 0.820 57.165 56.400 -0.092 0.000 0.840 293 E CB -0.044 29.585 29.700 -0.118 0.000 0.772 293 E HN 0.490 nan 8.360 nan 0.000 0.491 294 A N 0.388 123.063 122.820 -0.242 0.000 1.930 294 A HA -0.100 4.221 4.320 0.002 0.000 0.215 294 A C 1.606 179.060 177.584 -0.217 0.000 1.176 294 A CA 0.440 52.233 52.037 -0.407 0.000 0.632 294 A CB -0.809 17.927 19.000 -0.440 0.000 0.819 294 A HN 0.327 nan 8.150 nan 0.000 0.445 295 W N 0.368 121.702 121.300 0.058 0.000 2.321 295 W HA -0.122 4.539 4.660 0.002 0.000 0.306 295 W C -0.653 175.916 176.519 0.083 0.000 1.217 295 W CA 1.459 58.890 57.345 0.142 0.000 1.257 295 W CB -1.305 28.197 29.460 0.070 0.000 1.145 295 W HN 0.321 nan 8.180 nan 0.000 0.509 296 P HA -0.165 nan 4.420 nan 0.000 0.218 296 P C 0.946 178.261 177.300 0.024 0.000 1.149 296 P CA 1.864 65.025 63.100 0.103 0.000 0.817 296 P CB -0.108 31.615 31.700 0.040 0.000 0.785 297 K N -1.636 118.679 120.400 -0.141 0.000 2.097 297 K HA -0.141 4.180 4.320 0.002 0.000 0.205 297 K C 2.034 178.553 176.600 -0.135 0.000 1.050 297 K CA 1.329 57.436 56.287 -0.299 0.000 0.938 297 K CB -0.562 31.400 32.500 -0.897 0.000 0.718 297 K HN 0.201 nan 8.250 nan 0.000 0.442 298 Y N 0.809 121.126 120.300 0.029 0.000 2.242 298 Y HA -0.248 4.303 4.550 0.002 0.000 0.291 298 Y C 3.035 179.035 175.900 0.167 0.000 1.137 298 Y CA 1.853 60.057 58.100 0.173 0.000 1.181 298 Y CB -0.689 37.915 38.460 0.239 0.000 0.989 298 Y HN 0.120 nan 8.280 nan 0.000 0.527 299 R N 0.573 121.247 120.500 0.290 0.000 2.073 299 R HA -0.204 4.137 4.340 0.002 0.000 0.234 299 R C 1.949 178.332 176.300 0.139 0.000 1.134 299 R CA 2.056 58.272 56.100 0.194 0.000 0.952 299 R CB -1.493 28.898 30.300 0.152 0.000 0.850 299 R HN 0.556 nan 8.270 nan 0.000 0.433 300 Q N -0.315 119.551 119.800 0.109 0.000 2.226 300 Q HA 0.068 4.410 4.340 0.002 0.000 0.204 300 Q C 2.288 178.352 176.000 0.107 0.000 0.975 300 Q CA 1.296 57.150 55.803 0.084 0.000 0.866 300 Q CB -0.027 28.742 28.738 0.052 0.000 0.915 300 Q HN 0.679 nan 8.270 nan 0.000 0.440 301 A N -0.089 122.822 122.820 0.152 0.000 2.238 301 A HA 0.319 4.640 4.320 0.002 0.000 0.208 301 A C 1.418 179.097 177.584 0.157 0.000 1.177 301 A CA 0.627 52.776 52.037 0.188 0.000 0.804 301 A CB -0.301 18.876 19.000 0.296 0.000 0.823 301 A HN 0.422 nan 8.150 nan 0.000 0.482 302 G N -1.196 107.684 108.800 0.134 0.000 2.147 302 G HA2 -0.188 3.773 3.960 0.002 0.000 0.244 302 G HA3 -0.188 3.773 3.960 0.002 0.000 0.244 302 G C 0.104 175.050 174.900 0.076 0.000 1.005 302 G CA 0.198 45.351 45.100 0.089 0.000 0.713 302 G HN 0.739 nan 8.290 nan 0.000 0.515 303 V N 0.632 120.642 119.914 0.159 0.000 2.498 303 V HA 0.457 4.578 4.120 0.002 0.000 0.279 303 V C 0.685 176.850 176.094 0.118 0.000 1.048 303 V CA -0.312 62.074 62.300 0.143 0.000 0.967 303 V CB 1.816 33.850 31.823 0.352 0.000 0.988 303 V HN 0.437 nan 8.190 nan 0.000 0.473 304 E N 3.830 124.055 120.200 0.043 0.000 2.174 304 E HA 0.409 4.761 4.350 0.002 0.000 0.282 304 E C -1.298 175.399 176.600 0.162 0.000 0.992 304 E CA -0.578 55.893 56.400 0.119 0.000 0.803 304 E CB 1.772 31.581 29.700 0.181 0.000 1.090 304 E HN 0.479 nan 8.360 nan 0.000 0.396 305 V N 6.877 126.863 119.914 0.120 0.000 2.385 305 V HA 0.236 4.357 4.120 0.002 0.000 0.269 305 V C 0.339 176.476 176.094 0.071 0.000 1.043 305 V CA -0.276 62.074 62.300 0.082 0.000 0.906 305 V CB 0.571 32.396 31.823 0.003 0.000 0.995 305 V HN 0.638 nan 8.190 nan 0.000 0.467 306 I N 6.430 127.051 120.570 0.085 0.000 2.385 306 I HA 0.499 4.671 4.170 0.002 0.000 0.294 306 I C 0.091 176.236 176.117 0.047 0.000 0.988 306 I CA -0.624 60.713 61.300 0.060 0.000 1.265 306 I CB 1.133 39.159 38.000 0.042 0.000 1.388 306 I HN 0.425 nan 8.210 nan 0.000 0.480 307 R N 6.871 127.394 120.500 0.039 0.000 2.387 307 R HA 0.569 4.910 4.340 0.002 0.000 0.314 307 R C -0.553 175.789 176.300 0.070 0.000 0.958 307 R CA -0.855 55.273 56.100 0.046 0.000 0.846 307 R CB 1.232 31.544 30.300 0.020 0.000 1.147 307 R HN 0.555 nan 8.270 nan 0.000 0.447 308 L N 0.858 122.148 121.223 0.111 0.000 2.482 308 L HA 0.282 4.623 4.340 0.002 0.000 0.242 308 L C 1.232 178.172 176.870 0.118 0.000 1.210 308 L CA -0.206 54.724 54.840 0.151 0.000 0.819 308 L CB 0.346 42.557 42.059 0.254 0.000 1.203 308 L HN 0.688 nan 8.230 nan 0.000 0.495 309 S N -1.304 114.472 115.700 0.127 0.000 2.745 309 S HA 0.278 4.749 4.470 0.002 0.000 0.292 309 S C 0.598 175.250 174.600 0.086 0.000 1.133 309 S CA -0.858 57.394 58.200 0.087 0.000 0.998 309 S CB 1.250 64.493 63.200 0.071 0.000 1.087 309 S HN 0.529 nan 8.310 nan 0.000 0.551 310 N N 0.851 119.582 118.700 0.052 0.000 2.244 310 N HA -0.105 4.636 4.740 0.002 0.000 0.183 310 N C 1.484 177.013 175.510 0.033 0.000 1.016 310 N CA 1.346 54.419 53.050 0.039 0.000 0.866 310 N CB -0.535 37.962 38.487 0.017 0.000 0.980 310 N HN 0.812 nan 8.380 nan 0.000 0.430 311 E N 1.477 121.691 120.200 0.025 0.000 2.152 311 E HA -0.108 4.244 4.350 0.002 0.000 0.192 311 E C 1.021 177.617 176.600 -0.006 0.000 0.983 311 E CA 1.067 57.464 56.400 -0.006 0.000 0.818 311 E CB -0.150 29.541 29.700 -0.014 0.000 0.758 311 E HN 0.167 nan 8.360 nan 0.000 0.467 312 D N -0.408 120.039 120.400 0.078 0.000 2.144 312 D HA -0.124 4.517 4.640 0.002 0.000 0.199 312 D C 1.933 178.370 176.300 0.228 0.000 0.984 312 D CA 1.195 55.301 54.000 0.175 0.000 0.834 312 D CB -0.074 40.924 40.800 0.330 0.000 0.955 312 D HN 0.137 nan 8.370 nan 0.000 0.465 313 V N 1.170 121.201 119.914 0.196 0.000 2.427 313 V HA -0.205 3.916 4.120 0.002 0.000 0.248 313 V C 2.460 178.613 176.094 0.099 0.000 1.051 313 V CA 1.405 63.821 62.300 0.194 0.000 1.048 313 V CB -0.348 31.542 31.823 0.110 0.000 0.666 313 V HN 0.138 nan 8.190 nan 0.000 0.456 314 R N 0.082 120.587 120.500 0.007 0.000 2.096 314 R HA -0.164 4.177 4.340 0.002 0.000 0.235 314 R C 2.388 178.602 176.300 -0.143 0.000 1.127 314 R CA 1.388 57.453 56.100 -0.058 0.000 0.968 314 R CB -0.309 29.947 30.300 -0.074 0.000 0.861 314 R HN 0.505 nan 8.270 nan 0.000 0.440 315 K N -0.220 120.014 120.400 -0.276 0.000 2.057 315 K HA -0.099 4.222 4.320 0.002 0.000 0.206 315 K C 1.837 178.152 176.600 -0.475 0.000 1.050 315 K CA 1.302 57.218 56.287 -0.618 0.000 0.935 315 K CB -0.146 31.559 32.500 -1.323 0.000 0.715 315 K HN 0.032 nan 8.250 nan 0.000 0.439 316 F N 1.274 121.106 119.950 -0.197 0.000 2.171 316 F HA -0.098 4.430 4.527 0.002 0.000 0.300 316 F C 2.519 178.259 175.800 -0.100 0.000 1.090 316 F CA 1.159 59.138 58.000 -0.036 0.000 1.293 316 F CB -0.160 38.842 39.000 0.003 0.000 1.013 316 F HN -0.036 nan 8.300 nan 0.000 0.486 317 R N 0.270 120.814 120.500 0.074 0.000 2.096 317 R HA -0.114 4.227 4.340 0.002 0.000 0.235 317 R C 2.319 178.543 176.300 -0.128 0.000 1.127 317 R CA 1.245 57.328 56.100 -0.028 0.000 0.968 317 R CB -0.126 30.161 30.300 -0.023 0.000 0.861 317 R HN 0.159 nan 8.270 nan 0.000 0.440 318 R N 0.022 120.445 120.500 -0.128 0.000 2.148 318 R HA -0.046 4.295 4.340 0.002 0.000 0.227 318 R C 2.198 178.416 176.300 -0.135 0.000 1.103 318 R CA 0.952 56.964 56.100 -0.146 0.000 0.983 318 R CB -0.064 30.146 30.300 -0.150 0.000 0.874 318 R HN 0.288 nan 8.270 nan 0.000 0.451 319 L N -0.598 120.565 121.223 -0.101 0.000 2.095 319 L HA -0.032 4.309 4.340 0.002 0.000 0.204 319 L C 2.573 179.391 176.870 -0.086 0.000 1.080 319 L CA 0.954 55.761 54.840 -0.054 0.000 0.759 319 L CB -0.460 41.614 42.059 0.024 0.000 0.914 319 L HN 0.192 nan 8.230 nan 0.000 0.439 320 A N 0.462 123.206 122.820 -0.126 0.000 1.898 320 A HA -0.139 4.182 4.320 0.002 0.000 0.216 320 A C 2.200 179.377 177.584 -0.679 0.000 1.181 320 A CA 1.234 53.129 52.037 -0.237 0.000 0.620 320 A CB -0.587 18.356 19.000 -0.094 0.000 0.819 320 A HN 0.303 nan 8.150 nan 0.000 0.442 321 I N 0.189 120.255 120.570 -0.839 0.000 2.163 321 I HA -0.178 3.993 4.170 0.002 0.000 0.243 321 I C -0.619 175.349 176.117 -0.249 0.000 1.085 321 I CA 1.468 62.168 61.300 -0.999 0.000 1.347 321 I CB -1.158 36.452 38.000 -0.649 0.000 1.044 321 I HN 0.234 nan 8.210 nan 0.000 0.408 322 P HA -0.090 nan 4.420 nan 0.000 0.221 322 P C 1.839 179.210 177.300 0.118 0.000 1.150 322 P CA 1.439 64.547 63.100 0.014 0.000 0.800 322 P CB -0.040 31.634 31.700 -0.044 0.000 0.787 323 I N -2.104 118.505 120.570 0.065 0.000 2.315 323 I HA -0.178 3.993 4.170 0.002 0.000 0.248 323 I C 2.138 178.434 176.117 0.299 0.000 1.117 323 I CA 1.028 62.440 61.300 0.188 0.000 1.404 323 I CB -0.656 37.430 38.000 0.142 0.000 1.071 323 I HN -0.037 nan 8.210 nan 0.000 0.419 324 W N 0.857 122.163 121.300 0.010 0.000 2.335 324 W HA -0.185 4.476 4.660 0.001 0.000 0.311 324 W C 2.417 178.691 176.519 -0.408 0.000 1.213 324 W CA 0.900 58.067 57.345 -0.297 0.000 1.274 324 W CB -1.624 27.588 29.460 -0.413 0.000 1.148 324 W HN 0.094 nan 8.180 nan 0.000 0.498 325 F N 0.603 120.544 119.950 -0.016 0.000 2.186 325 F HA -0.141 4.387 4.527 0.001 0.000 0.299 325 F C 2.497 178.316 175.800 0.030 0.000 1.090 325 F CA 1.945 59.932 58.000 -0.021 0.000 1.307 325 F CB -0.678 38.374 39.000 0.087 0.000 1.019 325 F HN -0.183 nan 8.300 nan 0.000 0.489 326 K N -0.398 120.146 120.400 0.240 0.000 2.063 326 K HA -0.234 4.087 4.320 0.002 0.000 0.208 326 K C 1.984 178.609 176.600 0.042 0.000 1.048 326 K CA 1.954 58.311 56.287 0.117 0.000 0.928 326 K CB -0.464 32.099 32.500 0.105 0.000 0.713 326 K HN 0.258 nan 8.250 nan 0.000 0.442 327 W N 0.619 121.949 121.300 0.051 0.000 2.418 327 W HA 0.001 4.662 4.660 0.001 0.000 0.292 327 W C 2.414 179.033 176.519 0.166 0.000 1.213 327 W CA 1.368 58.776 57.345 0.105 0.000 1.283 327 W CB -0.408 29.068 29.460 0.027 0.000 1.119 327 W HN 0.227 nan 8.180 nan 0.000 0.542 328 A N 0.217 123.149 122.820 0.186 0.000 1.933 328 A HA -0.204 4.118 4.320 0.002 0.000 0.218 328 A C 1.792 179.356 177.584 -0.032 0.000 1.175 328 A CA 1.587 53.535 52.037 -0.149 0.000 0.628 328 A CB -0.599 18.196 19.000 -0.342 0.000 0.814 328 A HN 0.295 nan 8.150 nan 0.000 0.444 329 K N -0.759 119.651 120.400 0.016 0.000 2.525 329 K HA 0.178 4.499 4.320 0.002 0.000 0.192 329 K C 1.569 178.152 176.600 -0.030 0.000 1.029 329 K CA 0.189 56.483 56.287 0.011 0.000 1.029 329 K CB -0.139 32.387 32.500 0.043 0.000 0.814 329 K HN 0.549 nan 8.250 nan 0.000 0.503 330 M N 1.006 120.577 119.600 -0.048 0.000 2.077 330 M HA -0.122 4.359 4.480 0.002 0.000 0.261 330 M C 0.566 176.838 176.300 -0.047 0.000 1.070 330 M CA 1.325 56.571 55.300 -0.090 0.000 1.125 330 M CB -0.191 32.318 32.600 -0.152 0.000 1.339 330 M HN 0.189 nan 8.290 nan 0.000 0.409 331 D N -1.377 119.017 120.400 -0.010 0.000 2.752 331 D HA 0.141 4.782 4.640 0.002 0.000 0.313 331 D C 0.105 176.382 176.300 -0.039 0.000 1.225 331 D CA -0.687 53.304 54.000 -0.014 0.000 0.976 331 D CB 0.340 41.151 40.800 0.018 0.000 1.443 331 D HN 0.086 nan 8.370 nan 0.000 0.515 332 K N -0.545 119.787 120.400 -0.112 0.000 2.147 332 K HA -0.160 4.161 4.320 0.002 0.000 0.205 332 K C 1.475 177.951 176.600 -0.207 0.000 1.049 332 K CA 1.173 57.336 56.287 -0.207 0.000 0.936 332 K CB -0.577 31.715 32.500 -0.348 0.000 0.722 332 K HN 0.444 nan 8.250 nan 0.000 0.446 333 Y N 2.370 122.667 120.300 -0.004 0.000 2.243 333 Y HA -0.141 4.410 4.550 0.002 0.000 0.293 333 Y C 3.062 178.957 175.900 -0.008 0.000 1.124 333 Y CA 1.092 59.194 58.100 0.004 0.000 1.159 333 Y CB 0.014 38.484 38.460 0.017 0.000 1.008 333 Y HN 0.282 nan 8.280 nan 0.000 0.527 334 S N 0.497 116.289 115.700 0.153 0.000 2.382 334 S HA -0.246 4.226 4.470 0.002 0.000 0.228 334 S C 1.973 176.434 174.600 -0.232 0.000 1.027 334 S CA 1.260 59.464 58.200 0.007 0.000 0.991 334 S CB -0.457 62.843 63.200 0.168 0.000 0.823 334 S HN 0.409 nan 8.310 nan 0.000 0.469 335 R N 1.246 121.684 120.500 -0.103 0.000 2.075 335 R HA -0.023 4.319 4.340 0.002 0.000 0.232 335 R C 2.540 178.786 176.300 -0.089 0.000 1.126 335 R CA 1.503 57.544 56.100 -0.099 0.000 0.963 335 R CB -0.326 29.944 30.300 -0.050 0.000 0.858 335 R HN 0.696 nan 8.270 nan 0.000 0.435 336 E N -0.241 119.931 120.200 -0.047 0.000 2.051 336 E HA -0.199 4.152 4.350 0.002 0.000 0.192 336 E C 1.744 178.353 176.600 0.014 0.000 0.991 336 E CA 1.247 57.642 56.400 -0.009 0.000 0.799 336 E CB -0.087 29.636 29.700 0.037 0.000 0.748 336 E HN 0.465 nan 8.360 nan 0.000 0.449 337 A N 0.548 123.383 122.820 0.026 0.000 1.873 337 A HA -0.167 4.154 4.320 0.002 0.000 0.215 337 A C 1.985 179.477 177.584 -0.154 0.000 1.186 337 A CA 1.238 53.333 52.037 0.096 0.000 0.616 337 A CB -0.836 18.242 19.000 0.131 0.000 0.823 337 A HN 0.491 nan 8.150 nan 0.000 0.442 338 F N 1.040 120.624 119.950 -0.610 0.000 2.234 338 F HA 0.025 4.553 4.527 0.003 0.000 0.299 338 F C 2.447 178.036 175.800 -0.352 0.000 1.087 338 F CA 0.678 58.282 58.000 -0.661 0.000 1.340 338 F CB -0.481 37.919 39.000 -1.000 0.000 1.031 338 F HN 0.244 nan 8.300 nan 0.000 0.500 339 A N -0.129 122.483 122.820 -0.346 0.000 1.902 339 A HA -0.210 4.112 4.320 0.002 0.000 0.217 339 A C 2.393 179.821 177.584 -0.259 0.000 1.181 339 A CA 2.315 54.161 52.037 -0.318 0.000 0.623 339 A CB -1.364 17.555 19.000 -0.135 0.000 0.818 339 A HN 0.493 nan 8.150 nan 0.000 0.443 340 S N -0.720 114.915 115.700 -0.109 0.000 2.414 340 S HA -0.160 4.311 4.470 0.002 0.000 0.227 340 S C 1.898 176.490 174.600 -0.013 0.000 1.022 340 S CA 1.125 59.341 58.200 0.026 0.000 0.958 340 S CB -0.440 62.887 63.200 0.212 0.000 0.797 340 S HN 0.674 nan 8.310 nan 0.000 0.493 341 Q N 0.384 120.027 119.800 -0.262 0.000 2.119 341 Q HA 0.062 4.403 4.340 0.002 0.000 0.201 341 Q C 2.170 177.932 176.000 -0.398 0.000 0.972 341 Q CA 1.236 56.758 55.803 -0.469 0.000 0.847 341 Q CB -0.376 27.950 28.738 -0.688 0.000 0.903 341 Q HN 0.503 nan 8.270 nan 0.000 0.433 342 L N 1.112 121.970 121.223 -0.609 0.000 2.056 342 L HA -0.173 4.168 4.340 0.002 0.000 0.207 342 L C 2.168 178.912 176.870 -0.210 0.000 1.078 342 L CA 1.871 56.398 54.840 -0.521 0.000 0.749 342 L CB -0.370 41.181 42.059 -0.847 0.000 0.901 342 L HN 0.183 nan 8.230 nan 0.000 0.433 343 E N -1.712 118.394 120.200 -0.158 0.000 2.077 343 E HA -0.300 4.052 4.350 0.002 0.000 0.193 343 E C 2.180 178.805 176.600 0.041 0.000 0.989 343 E CA 1.280 57.656 56.400 -0.040 0.000 0.800 343 E CB -0.351 29.332 29.700 -0.028 0.000 0.746 343 E HN 0.603 nan 8.360 nan 0.000 0.452 344 Y N 0.973 121.198 120.300 -0.126 0.000 2.145 344 Y HA -0.167 4.384 4.550 0.002 0.000 0.286 344 Y C 2.049 177.860 175.900 -0.148 0.000 1.145 344 Y CA 1.664 59.691 58.100 -0.122 0.000 1.148 344 Y CB -0.462 37.921 38.460 -0.128 0.000 0.981 344 Y HN 0.055 nan 8.280 nan 0.000 0.507 345 M N -0.087 119.377 119.600 -0.227 0.000 2.149 345 M HA -0.263 4.218 4.480 0.002 0.000 0.261 345 M C 2.118 178.387 176.300 -0.051 0.000 1.064 345 M CA 1.897 57.047 55.300 -0.250 0.000 1.102 345 M CB -0.314 32.214 32.600 -0.119 0.000 1.369 345 M HN 0.147 nan 8.290 nan 0.000 0.408 346 K N -0.121 120.279 120.400 -0.000 0.000 2.057 346 K HA -0.097 4.225 4.320 0.002 0.000 0.207 346 K C 2.053 178.677 176.600 0.040 0.000 1.049 346 K CA 1.369 57.683 56.287 0.044 0.000 0.931 346 K CB -0.499 32.028 32.500 0.044 0.000 0.714 346 K HN 0.455 nan 8.250 nan 0.000 0.440 347 G N 1.846 110.669 108.800 0.039 0.000 2.448 347 G HA2 -0.181 3.780 3.960 0.002 0.000 0.219 347 G HA3 -0.181 3.780 3.960 0.002 0.000 0.219 347 G C 1.359 176.285 174.900 0.044 0.000 1.127 347 G CA 0.802 45.938 45.100 0.061 0.000 0.766 347 G HN 0.465 nan 8.290 nan 0.000 0.552 348 I N -3.462 117.096 120.570 -0.019 0.000 3.914 348 I HA 0.539 4.710 4.170 0.002 0.000 0.333 348 I C 1.233 177.411 176.117 0.102 0.000 1.449 348 I CA 0.127 61.416 61.300 -0.019 0.000 1.135 348 I CB 0.179 38.053 38.000 -0.209 0.000 1.073 348 I HN 0.105 nan 8.210 nan 0.000 0.401 349 G N 1.270 110.135 108.800 0.107 0.000 2.176 349 G HA2 -0.339 3.623 3.960 0.002 0.000 0.252 349 G HA3 -0.339 3.623 3.960 0.002 0.000 0.252 349 G C 0.191 175.215 174.900 0.207 0.000 1.024 349 G CA 0.551 45.732 45.100 0.136 0.000 0.755 349 G HN 0.515 nan 8.290 nan 0.000 0.507 350 Y N -0.529 119.756 120.300 -0.025 0.000 2.517 350 Y HA 0.368 4.919 4.550 0.002 0.000 0.281 350 Y C 1.641 177.588 175.900 0.079 0.000 1.125 350 Y CA 0.681 58.782 58.100 0.003 0.000 1.283 350 Y CB 0.670 39.094 38.460 -0.059 0.000 1.042 350 Y HN 0.718 nan 8.280 nan 0.000 0.547 351 V N -2.136 117.910 119.914 0.219 0.000 2.841 351 V HA 0.684 4.805 4.120 0.002 0.000 0.310 351 V C -0.242 175.934 176.094 0.136 0.000 1.090 351 V CA -0.778 61.646 62.300 0.207 0.000 0.930 351 V CB 1.331 33.329 31.823 0.292 0.000 1.014 351 V HN 0.057 nan 8.190 nan 0.000 0.425 352 T N -0.822 113.795 114.554 0.105 0.000 2.929 352 T HA 0.438 4.789 4.350 0.002 0.000 0.284 352 T C 0.386 175.129 174.700 0.072 0.000 1.014 352 T CA -0.328 61.814 62.100 0.071 0.000 1.051 352 T CB 1.635 70.527 68.868 0.041 0.000 1.028 352 T HN 0.676 nan 8.240 nan 0.000 0.485 353 D N 1.241 121.674 120.400 0.055 0.000 2.178 353 D HA -0.020 4.621 4.640 0.002 0.000 0.202 353 D C 2.433 178.748 176.300 0.026 0.000 0.974 353 D CA 1.701 55.730 54.000 0.048 0.000 0.841 353 D CB -0.492 40.330 40.800 0.036 0.000 0.953 353 D HN 0.921 nan 8.370 nan 0.000 0.478 354 E N 1.796 122.006 120.200 0.016 0.000 2.077 354 E HA -0.231 4.120 4.350 0.002 0.000 0.193 354 E C 1.743 178.336 176.600 -0.012 0.000 0.989 354 E CA 1.607 58.007 56.400 -0.001 0.000 0.800 354 E CB -1.078 28.620 29.700 -0.004 0.000 0.746 354 E HN 0.703 nan 8.360 nan 0.000 0.452 355 E N -0.078 120.120 120.200 -0.002 0.000 2.418 355 E HA 0.033 4.384 4.350 0.002 0.000 0.197 355 E C 1.741 178.323 176.600 -0.030 0.000 1.026 355 E CA 0.640 57.027 56.400 -0.021 0.000 0.862 355 E CB -0.168 29.523 29.700 -0.015 0.000 0.799 355 E HN 0.527 nan 8.360 nan 0.000 0.518 356 L N 0.836 122.056 121.223 -0.004 0.000 2.611 356 L HA 0.160 4.501 4.340 0.002 0.000 0.229 356 L C 1.196 178.005 176.870 -0.100 0.000 1.137 356 L CA -0.059 54.760 54.840 -0.035 0.000 0.901 356 L CB -0.327 41.774 42.059 0.070 0.000 1.098 356 L HN 0.064 nan 8.230 nan 0.000 0.456 357 K N 0.881 121.236 120.400 -0.075 0.000 2.511 357 K HA 0.304 4.625 4.320 0.002 0.000 0.280 357 K C 1.335 177.868 176.600 -0.113 0.000 1.008 357 K CA 0.568 56.810 56.287 -0.075 0.000 1.050 357 K CB -0.669 31.797 32.500 -0.057 0.000 0.889 357 K HN 0.493 nan 8.250 nan 0.000 0.484 358 G N 0.496 109.234 108.800 -0.104 0.000 2.184 358 G HA2 -0.206 3.755 3.960 0.002 0.000 0.264 358 G HA3 -0.206 3.755 3.960 0.002 0.000 0.264 358 G C 0.109 174.900 174.900 -0.182 0.000 0.975 358 G CA 0.475 45.506 45.100 -0.115 0.000 0.642 358 G HN 0.845 nan 8.290 nan 0.000 0.536 359 L N 0.523 121.573 121.223 -0.288 0.000 2.341 359 L HA 0.822 5.163 4.340 0.002 0.000 0.278 359 L C 0.130 176.771 176.870 -0.382 0.000 1.005 359 L CA -0.613 53.885 54.840 -0.570 0.000 0.818 359 L CB 2.176 43.509 42.059 -1.209 0.000 1.259 359 L HN 0.183 nan 8.230 nan 0.000 0.418 360 S N 2.529 118.151 115.700 -0.129 0.000 2.588 360 S HA 0.791 5.263 4.470 0.002 0.000 0.269 360 S C -1.139 173.669 174.600 0.345 0.000 1.157 360 S CA -0.493 57.813 58.200 0.177 0.000 0.824 360 S CB 1.443 64.689 63.200 0.076 0.000 1.126 360 S HN 0.470 nan 8.310 nan 0.000 0.464 361 L N 0.000 121.410 121.223 0.312 0.000 2.949 361 L HA 0.000 4.341 4.340 0.002 0.000 0.249 361 L CA 0.000 54.971 54.840 0.218 0.000 0.813 361 L CB 0.000 42.165 42.059 0.177 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502