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 1s5l_1_A DATA FIRST_RESID 12 DATA SEQUENCE NLWERFCNWV TSTDNRLYVG WFGVIMIPTL LAATICFVIA FIAAPPVDID DATA SEQUENCE GIREPVSGSL LYGNNIITGA VVPSSNAIGL HFYPIWEAAS LDEWLYNGGP DATA SEQUENCE YQLIIFHFLL GASCYMGRQW ELSYRLGMRP WICVAYSAPL ASAFAVFLIY DATA SEQUENCE PIGQGSFSDG MPLGISGTFN FMIVFQAEHN ILMHPFHQLG VAGVFGGALF DATA SEQUENCE CAMHGSLVTS SLIRETTETE SANYGYKFGQ EEETYNIVAA HGYFGRLIFQ DATA SEQUENCE YASFNNSRSL HFFLAAWPVV GVWFTALGIS TMAFNLNGFN FNHSVIDAKG DATA SEQUENCE NVINTWADII NRANLGMEVM HERNAHNFPL DLA 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.597 175.510 0.146 0.000 1.280 12 N CA 0.000 53.121 53.050 0.118 0.000 0.885 12 N CB 0.000 38.530 38.487 0.072 0.000 1.341 13 L N 0.503 121.803 121.223 0.128 0.000 1.989 13 L HA 0.095 4.436 4.340 0.001 0.000 0.211 13 L C 1.868 178.842 176.870 0.172 0.000 1.071 13 L CA 2.174 57.075 54.840 0.102 0.000 0.749 13 L CB -0.789 41.300 42.059 0.050 0.000 0.890 13 L HN 0.560 nan 8.230 nan 0.000 0.431 14 W N 0.936 122.287 121.300 0.084 0.000 2.303 14 W HA -0.314 4.346 4.660 0.001 0.000 0.287 14 W C 2.240 178.880 176.519 0.201 0.000 1.213 14 W CA 2.353 59.791 57.345 0.155 0.000 1.203 14 W CB 0.016 29.547 29.460 0.119 0.000 1.136 14 W HN 0.404 nan 8.180 nan 0.000 0.547 15 E N -0.829 119.616 120.200 0.408 0.000 2.112 15 E HA -0.149 4.202 4.350 0.001 0.000 0.190 15 E C 2.160 178.852 176.600 0.153 0.000 0.979 15 E CA 0.747 57.337 56.400 0.316 0.000 0.814 15 E CB -0.616 29.235 29.700 0.252 0.000 0.762 15 E HN 0.222 nan 8.360 nan 0.000 0.460 16 R N 0.018 120.592 120.500 0.125 0.000 2.148 16 R HA -0.107 4.233 4.340 0.001 0.000 0.227 16 R C 1.865 178.231 176.300 0.110 0.000 1.103 16 R CA 0.788 56.939 56.100 0.085 0.000 0.983 16 R CB -0.122 30.209 30.300 0.052 0.000 0.874 16 R HN 0.170 nan 8.270 nan 0.000 0.451 17 F N 0.576 120.453 119.950 -0.121 0.000 2.128 17 F HA -0.164 4.364 4.527 0.000 0.000 0.295 17 F C 2.160 177.897 175.800 -0.106 0.000 1.100 17 F CA 0.798 58.703 58.000 -0.158 0.000 1.260 17 F CB -0.776 38.062 39.000 -0.270 0.000 1.009 17 F HN 0.014 nan 8.300 nan 0.000 0.476 18 C N 1.078 120.250 119.300 -0.213 0.000 2.413 18 C HA -0.210 4.251 4.460 0.001 0.000 0.276 18 C C 2.644 177.499 174.990 -0.226 0.000 1.248 18 C CA 1.259 60.105 59.018 -0.286 0.000 1.742 18 C CB -1.540 26.169 27.740 -0.052 0.000 2.017 18 C HN 0.513 nan 8.230 nan 0.000 0.481 19 N N -0.536 118.117 118.700 -0.078 0.000 2.149 19 N HA -0.192 4.548 4.740 0.001 0.000 0.188 19 N C 1.527 176.980 175.510 -0.095 0.000 1.019 19 N CA 1.694 54.703 53.050 -0.068 0.000 0.857 19 N CB -0.354 38.133 38.487 -0.001 0.000 0.997 19 N HN 0.787 nan 8.380 nan 0.000 0.426 20 W N 2.574 123.716 121.300 -0.263 0.000 2.329 20 W HA -0.180 4.481 4.660 0.000 0.000 0.324 20 W C 2.224 178.504 176.519 -0.398 0.000 1.222 20 W CA 1.185 58.368 57.345 -0.269 0.000 1.270 20 W CB -0.776 28.564 29.460 -0.199 0.000 1.167 20 W HN -0.254 nan 8.180 nan 0.000 0.467 21 V N 0.641 120.303 119.914 -0.420 0.000 2.317 21 V HA -0.410 3.710 4.120 0.001 0.000 0.251 21 V C 2.167 177.794 176.094 -0.779 0.000 1.065 21 V CA 2.640 64.490 62.300 -0.751 0.000 1.049 21 V CB -1.734 29.492 31.823 -0.995 0.000 0.651 21 V HN 0.300 nan 8.190 nan 0.000 0.450 22 T N -1.166 112.992 114.554 -0.660 0.000 2.821 22 T HA -0.065 4.285 4.350 0.001 0.000 0.267 22 T C 1.204 175.481 174.700 -0.705 0.000 1.046 22 T CA 1.441 63.185 62.100 -0.593 0.000 1.139 22 T CB -0.000 68.653 68.868 -0.358 0.000 0.871 22 T HN 0.502 nan 8.240 nan 0.000 0.454 23 S N -0.222 115.116 115.700 -0.604 0.000 2.753 23 S HA 0.427 4.898 4.470 0.001 0.000 0.302 23 S C 0.089 174.339 174.600 -0.584 0.000 1.104 23 S CA -0.656 57.221 58.200 -0.539 0.000 0.968 23 S CB 1.263 64.272 63.200 -0.318 0.000 1.278 23 S HN 0.232 nan 8.310 nan 0.000 0.549 24 T N 0.711 115.029 114.554 -0.393 0.000 2.902 24 T HA 0.129 4.479 4.350 0.001 0.000 0.301 24 T C -0.327 174.199 174.700 -0.290 0.000 1.012 24 T CA 0.499 62.413 62.100 -0.310 0.000 1.151 24 T CB -0.314 68.434 68.868 -0.200 0.000 0.946 24 T HN 0.556 nan 8.240 nan 0.000 0.542 25 D N 3.417 123.643 120.400 -0.289 0.000 2.501 25 D HA 0.191 4.831 4.640 0.001 0.000 0.224 25 D C 0.808 177.025 176.300 -0.139 0.000 1.202 25 D CA 0.017 53.866 54.000 -0.251 0.000 0.829 25 D CB -0.097 40.455 40.800 -0.414 0.000 1.023 25 D HN 0.731 nan 8.370 nan 0.000 0.499 26 N N 0.807 119.439 118.700 -0.114 0.000 2.741 26 N HA -0.256 4.484 4.740 0.001 0.000 0.251 26 N C 0.514 175.989 175.510 -0.057 0.000 1.112 26 N CA 1.748 54.755 53.050 -0.071 0.000 0.750 26 N CB -0.447 38.013 38.487 -0.046 0.000 1.119 26 N HN 0.444 nan 8.380 nan 0.000 0.561 27 R N -2.760 117.697 120.500 -0.073 0.000 3.709 27 R HA 0.337 4.678 4.340 0.001 0.000 0.111 27 R C 0.380 176.645 176.300 -0.058 0.000 0.726 27 R CA 0.402 56.471 56.100 -0.052 0.000 1.576 27 R CB 0.742 31.019 30.300 -0.039 0.000 1.644 27 R HN 0.142 nan 8.270 nan 0.000 0.456 28 L N -0.717 120.453 121.223 -0.087 0.000 2.461 28 L HA 0.568 4.908 4.340 0.001 0.000 0.242 28 L C -1.639 175.178 176.870 -0.088 0.000 1.143 28 L CA -1.394 53.406 54.840 -0.067 0.000 0.984 28 L CB 1.296 43.323 42.059 -0.053 0.000 1.573 28 L HN -0.058 nan 8.230 nan 0.000 0.404 29 Y N 0.619 120.794 120.300 -0.209 0.000 2.338 29 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 29 Y C -1.211 174.535 175.900 -0.257 0.000 0.968 29 Y CA -1.528 56.419 58.100 -0.256 0.000 1.123 29 Y CB 1.685 40.011 38.460 -0.223 0.000 1.165 29 Y HN 0.108 nan 8.280 nan 0.000 0.452 30 V N 7.077 127.101 119.914 0.183 0.000 2.320 30 V HA 0.464 4.585 4.120 0.001 0.000 0.257 30 V C 0.749 176.850 176.094 0.013 0.000 0.996 30 V CA -0.332 61.988 62.300 0.034 0.000 0.928 30 V CB 0.390 32.097 31.823 -0.194 0.000 1.169 30 V HN 0.989 nan 8.190 nan 0.000 0.475 31 G N -0.072 108.911 108.800 0.306 0.000 2.616 31 G HA2 0.292 4.252 3.960 0.001 0.000 0.268 31 G HA3 0.292 4.252 3.960 0.001 0.000 0.268 31 G C 0.512 175.378 174.900 -0.057 0.000 1.213 31 G CA -0.460 44.691 45.100 0.084 0.000 0.926 31 G HN 0.653 nan 8.290 nan 0.000 0.523 32 W N -0.747 120.547 121.300 -0.009 0.000 2.258 32 W HA -0.279 4.382 4.660 0.001 0.000 0.302 32 W C 2.133 178.679 176.519 0.044 0.000 1.241 32 W CA 0.599 57.917 57.345 -0.045 0.000 1.246 32 W CB -0.397 28.980 29.460 -0.138 0.000 1.134 32 W HN 0.504 nan 8.180 nan 0.000 0.531 33 F N -0.925 119.174 119.950 0.248 0.000 2.259 33 F HA -0.013 4.514 4.527 0.000 0.000 0.298 33 F C 2.448 178.307 175.800 0.098 0.000 1.088 33 F CA 0.622 58.713 58.000 0.151 0.000 1.358 33 F CB -0.595 38.458 39.000 0.088 0.000 1.040 33 F HN -0.118 nan 8.300 nan 0.000 0.505 34 G N -0.847 108.102 108.800 0.249 0.000 3.088 34 G HA2 0.034 3.994 3.960 0.001 0.000 0.212 34 G HA3 0.034 3.994 3.960 0.001 0.000 0.212 34 G C 1.263 176.256 174.900 0.155 0.000 1.173 34 G CA 0.127 45.316 45.100 0.150 0.000 0.779 34 G HN 0.168 nan 8.290 nan 0.000 0.540 35 V N 0.343 120.381 119.914 0.206 0.000 2.871 35 V HA 0.071 4.191 4.120 0.001 0.000 0.256 35 V C 2.270 178.498 176.094 0.224 0.000 1.082 35 V CA 1.142 63.576 62.300 0.223 0.000 1.105 35 V CB -0.104 31.908 31.823 0.314 0.000 0.713 35 V HN 0.444 nan 8.190 nan 0.000 0.473 36 I N -1.616 119.089 120.570 0.226 0.000 3.718 36 I HA -0.000 4.170 4.170 0.001 0.000 0.297 36 I C 2.174 178.401 176.117 0.182 0.000 1.220 36 I CA 0.461 61.884 61.300 0.204 0.000 1.381 36 I CB -0.111 38.015 38.000 0.210 0.000 1.238 36 I HN 0.183 nan 8.210 nan 0.000 0.448 37 M N 1.342 121.048 119.600 0.177 0.000 2.108 37 M HA -0.208 4.272 4.480 0.001 0.000 0.261 37 M C 2.228 178.616 176.300 0.146 0.000 1.066 37 M CA 2.053 57.445 55.300 0.152 0.000 1.107 37 M CB 0.084 32.770 32.600 0.143 0.000 1.356 37 M HN 0.128 nan 8.290 nan 0.000 0.406 38 I N 0.983 121.636 120.570 0.140 0.000 2.286 38 I HA -0.130 4.040 4.170 0.001 0.000 0.245 38 I C -0.532 175.663 176.117 0.131 0.000 1.104 38 I CA 1.375 62.750 61.300 0.125 0.000 1.397 38 I CB -2.736 35.331 38.000 0.113 0.000 1.072 38 I HN 0.267 nan 8.210 nan 0.000 0.417 39 P HA -0.034 nan 4.420 nan 0.000 0.224 39 P C 1.645 179.041 177.300 0.160 0.000 1.157 39 P CA 1.180 64.368 63.100 0.147 0.000 0.799 39 P CB -0.008 31.788 31.700 0.160 0.000 0.809 40 T N 1.465 116.133 114.554 0.190 0.000 2.639 40 T HA -0.035 4.316 4.350 0.001 0.000 0.261 40 T C 1.904 176.718 174.700 0.190 0.000 1.053 40 T CA 1.129 63.377 62.100 0.245 0.000 1.158 40 T CB -0.915 68.095 68.868 0.236 0.000 0.863 40 T HN 0.031 nan 8.240 nan 0.000 0.413 41 L N 0.876 122.195 121.223 0.160 0.000 2.349 41 L HA -0.059 4.282 4.340 0.001 0.000 0.220 41 L C 2.332 179.264 176.870 0.104 0.000 1.130 41 L CA 0.746 55.671 54.840 0.143 0.000 0.791 41 L CB -0.720 41.417 42.059 0.130 0.000 0.918 41 L HN 0.280 nan 8.230 nan 0.000 0.444 42 L N -0.397 120.880 121.223 0.091 0.000 2.068 42 L HA -0.095 4.245 4.340 0.001 0.000 0.204 42 L C 2.898 179.789 176.870 0.035 0.000 1.076 42 L CA 0.999 55.879 54.840 0.066 0.000 0.753 42 L CB -0.551 41.550 42.059 0.070 0.000 0.910 42 L HN 0.227 nan 8.230 nan 0.000 0.439 43 A N 0.061 122.879 122.820 -0.004 0.000 1.933 43 A HA -0.176 4.144 4.320 0.001 0.000 0.218 43 A C 2.463 179.983 177.584 -0.106 0.000 1.175 43 A CA 1.770 53.745 52.037 -0.105 0.000 0.628 43 A CB -0.567 18.258 19.000 -0.291 0.000 0.814 43 A HN 0.425 nan 8.150 nan 0.000 0.444 44 A N -1.081 121.708 122.820 -0.052 0.000 1.855 44 A HA -0.023 4.297 4.320 0.001 0.000 0.215 44 A C 2.309 179.950 177.584 0.096 0.000 1.191 44 A CA 2.182 54.234 52.037 0.025 0.000 0.613 44 A CB -1.346 17.708 19.000 0.090 0.000 0.829 44 A HN 0.405 nan 8.150 nan 0.000 0.442 45 T N 1.042 115.652 114.554 0.092 0.000 2.555 45 T HA -0.189 4.161 4.350 0.001 0.000 0.264 45 T C 1.847 176.629 174.700 0.136 0.000 1.083 45 T CA 1.839 64.020 62.100 0.135 0.000 1.179 45 T CB -0.483 68.437 68.868 0.086 0.000 0.863 45 T HN 0.304 nan 8.240 nan 0.000 0.412 46 I N 1.075 121.687 120.570 0.071 0.000 2.068 46 I HA -0.255 3.915 4.170 0.001 0.000 0.238 46 I C 2.999 179.142 176.117 0.043 0.000 1.046 46 I CA 1.216 62.541 61.300 0.042 0.000 1.306 46 I CB -1.893 36.123 38.000 0.027 0.000 1.023 46 I HN 0.463 nan 8.210 nan 0.000 0.399 47 C N 1.102 120.435 119.300 0.056 0.000 2.367 47 C HA -0.306 4.154 4.460 0.001 0.000 0.276 47 C C 2.990 178.030 174.990 0.084 0.000 1.195 47 C CA 1.477 60.541 59.018 0.076 0.000 1.756 47 C CB -1.505 26.290 27.740 0.092 0.000 2.046 47 C HN 0.557 nan 8.230 nan 0.000 0.453 48 F N 1.205 121.154 119.950 -0.001 0.000 2.120 48 F HA -0.123 4.404 4.527 0.001 0.000 0.300 48 F C 2.085 177.899 175.800 0.023 0.000 1.095 48 F CA 2.344 60.346 58.000 0.004 0.000 1.249 48 F CB -0.823 38.157 39.000 -0.032 0.000 0.995 48 F HN 0.160 nan 8.300 nan 0.000 0.480 49 V N 0.884 120.598 119.914 -0.333 0.000 2.295 49 V HA -0.316 3.804 4.120 0.001 0.000 0.246 49 V C 2.475 178.387 176.094 -0.303 0.000 1.049 49 V CA 2.293 64.330 62.300 -0.437 0.000 1.024 49 V CB -0.596 31.130 31.823 -0.163 0.000 0.648 49 V HN 0.412 nan 8.190 nan 0.000 0.447 50 I N 0.174 120.648 120.570 -0.159 0.000 2.394 50 I HA -0.177 3.993 4.170 0.001 0.000 0.251 50 I C 2.581 178.637 176.117 -0.101 0.000 1.136 50 I CA 1.233 62.476 61.300 -0.095 0.000 1.425 50 I CB -0.511 37.466 38.000 -0.037 0.000 1.079 50 I HN 0.270 nan 8.210 nan 0.000 0.425 51 A N 0.411 123.162 122.820 -0.116 0.000 1.933 51 A HA -0.248 4.072 4.320 0.001 0.000 0.218 51 A C 2.261 179.765 177.584 -0.133 0.000 1.175 51 A CA 1.369 53.340 52.037 -0.111 0.000 0.628 51 A CB -0.951 18.012 19.000 -0.062 0.000 0.814 51 A HN 0.502 nan 8.150 nan 0.000 0.444 52 F N -0.252 119.475 119.950 -0.371 0.000 2.407 52 F HA 0.077 4.604 4.527 0.000 0.000 0.299 52 F C 1.621 177.271 175.800 -0.250 0.000 1.097 52 F CA 0.980 58.778 58.000 -0.337 0.000 1.422 52 F CB 0.109 38.796 39.000 -0.522 0.000 1.067 52 F HN 0.137 nan 8.300 nan 0.000 0.539 53 I N -0.603 120.009 120.570 0.070 0.000 3.783 53 I HA 0.115 4.285 4.170 0.001 0.000 0.310 53 I C 1.470 177.540 176.117 -0.079 0.000 1.274 53 I CA 0.837 62.155 61.300 0.031 0.000 1.294 53 I CB 0.090 38.082 38.000 -0.013 0.000 1.051 53 I HN 0.200 nan 8.210 nan 0.000 0.435 54 A N 0.227 122.947 122.820 -0.166 0.000 2.692 54 A HA 0.544 4.864 4.320 0.001 0.000 0.175 54 A C 0.987 178.304 177.584 -0.445 0.000 1.537 54 A CA 0.221 52.092 52.037 -0.276 0.000 1.134 54 A CB -0.219 18.695 19.000 -0.143 0.000 1.419 54 A HN 0.110 nan 8.150 nan 0.000 0.514 55 A N 1.399 124.017 122.820 -0.336 0.000 2.632 55 A HA 0.431 4.751 4.320 0.001 0.000 0.229 55 A C -2.379 174.899 177.584 -0.510 0.000 1.047 55 A CA 0.325 52.171 52.037 -0.319 0.000 0.754 55 A CB -0.539 18.312 19.000 -0.248 0.000 0.969 55 A HN 0.266 nan 8.150 nan 0.000 0.509 56 P HA 0.377 nan 4.420 nan 0.000 0.281 56 P C -2.531 174.750 177.300 -0.032 0.000 1.281 56 P CA -1.563 61.491 63.100 -0.077 0.000 0.811 56 P CB 0.058 31.853 31.700 0.159 0.000 1.154 57 P HA 0.001 nan 4.420 nan 0.000 0.269 57 P C -0.927 176.245 177.300 -0.212 0.000 1.217 57 P CA 0.563 63.634 63.100 -0.048 0.000 0.783 57 P CB 0.358 32.045 31.700 -0.021 0.000 0.898 58 V N 2.294 122.038 119.914 -0.283 0.000 2.686 58 V HA 0.178 4.298 4.120 0.001 0.000 0.306 58 V C -0.245 175.619 176.094 -0.384 0.000 1.065 58 V CA -0.663 61.415 62.300 -0.371 0.000 0.894 58 V CB 1.890 33.555 31.823 -0.263 0.000 1.004 58 V HN 0.658 nan 8.190 nan 0.000 0.424 59 D N 5.083 125.191 120.400 -0.486 0.000 2.411 59 D HA 0.244 4.885 4.640 0.001 0.000 0.225 59 D C 1.128 177.305 176.300 -0.204 0.000 1.156 59 D CA -0.360 53.449 54.000 -0.318 0.000 0.874 59 D CB 1.130 41.753 40.800 -0.296 0.000 1.034 59 D HN 0.428 nan 8.370 nan 0.000 0.502 60 I N 1.065 121.527 120.570 -0.179 0.000 2.087 60 I HA -0.274 3.896 4.170 0.001 0.000 0.240 60 I C 0.880 176.935 176.117 -0.105 0.000 1.054 60 I CA 1.317 62.527 61.300 -0.150 0.000 1.311 60 I CB -0.167 37.752 38.000 -0.135 0.000 1.024 60 I HN 0.318 nan 8.210 nan 0.000 0.402 61 D N 0.544 120.892 120.400 -0.087 0.000 2.561 61 D HA 0.202 4.842 4.640 0.001 0.000 0.232 61 D C 1.437 177.707 176.300 -0.051 0.000 1.198 61 D CA 0.757 54.721 54.000 -0.060 0.000 0.826 61 D CB 0.705 41.471 40.800 -0.057 0.000 0.992 61 D HN 0.570 nan 8.370 nan 0.000 0.490 62 G N 1.486 110.258 108.800 -0.047 0.000 2.507 62 G HA2 -0.362 3.598 3.960 0.001 0.000 0.240 62 G HA3 -0.362 3.598 3.960 0.001 0.000 0.240 62 G C 0.673 175.565 174.900 -0.012 0.000 1.119 62 G CA 0.198 45.285 45.100 -0.022 0.000 0.664 62 G HN 0.438 nan 8.290 nan 0.000 0.516 63 I N 1.115 121.664 120.570 -0.035 0.000 3.245 63 I HA 0.036 4.207 4.170 0.001 0.000 0.290 63 I C 1.311 177.423 176.117 -0.008 0.000 1.269 63 I CA 0.227 61.506 61.300 -0.035 0.000 1.383 63 I CB 0.206 38.168 38.000 -0.065 0.000 1.337 63 I HN 0.039 nan 8.210 nan 0.000 0.599 64 R N 3.186 123.691 120.500 0.008 0.000 3.782 64 R HA 0.156 4.496 4.340 0.001 0.000 0.291 64 R C -0.427 175.885 176.300 0.020 0.000 1.539 64 R CA 0.006 56.139 56.100 0.056 0.000 1.345 64 R CB -0.822 29.520 30.300 0.070 0.000 1.408 64 R HN 0.530 nan 8.270 nan 0.000 0.654 65 E N 1.487 121.664 120.200 -0.039 0.000 2.489 65 E HA 0.301 4.651 4.350 0.001 0.000 0.232 65 E C -2.460 174.066 176.600 -0.123 0.000 0.990 65 E CA -2.106 54.254 56.400 -0.065 0.000 0.768 65 E CB 1.007 30.666 29.700 -0.070 0.000 1.270 65 E HN -0.026 nan 8.360 nan 0.000 0.423 66 P HA 0.020 nan 4.420 nan 0.000 0.271 66 P C -1.084 176.114 177.300 -0.170 0.000 1.216 66 P CA -0.280 62.661 63.100 -0.264 0.000 0.776 66 P CB 1.026 32.525 31.700 -0.335 0.000 0.881 67 V N 2.690 122.496 119.914 -0.180 0.000 2.459 67 V HA 0.462 4.582 4.120 0.001 0.000 0.295 67 V C 0.011 176.029 176.094 -0.127 0.000 1.029 67 V CA -0.424 61.796 62.300 -0.133 0.000 0.874 67 V CB 1.727 33.470 31.823 -0.134 0.000 0.985 67 V HN 0.654 nan 8.190 nan 0.000 0.438 68 S N 2.322 117.973 115.700 -0.082 0.000 2.640 68 S HA 0.658 5.128 4.470 0.001 0.000 0.320 68 S C 0.078 174.622 174.600 -0.093 0.000 1.097 68 S CA -0.284 57.882 58.200 -0.057 0.000 1.092 68 S CB 1.439 64.696 63.200 0.096 0.000 0.988 68 S HN 1.083 nan 8.310 nan 0.000 0.470 69 G N 2.204 110.902 108.800 -0.169 0.000 4.662 69 G HA2 0.523 4.483 3.960 0.001 0.000 0.328 69 G HA3 0.523 4.483 3.960 0.001 0.000 0.328 69 G C -0.243 174.436 174.900 -0.368 0.000 1.451 69 G CA -0.636 44.324 45.100 -0.233 0.000 1.154 69 G HN 0.856 nan 8.290 nan 0.000 0.547 70 S N 0.172 115.685 115.700 -0.313 0.000 2.634 70 S HA 0.521 4.992 4.470 0.001 0.000 0.296 70 S C 1.087 175.548 174.600 -0.231 0.000 1.104 70 S CA -0.902 57.069 58.200 -0.383 0.000 0.920 70 S CB 1.927 64.893 63.200 -0.389 0.000 1.111 70 S HN 0.075 nan 8.310 nan 0.000 0.493 71 L N 0.443 121.588 121.223 -0.130 0.000 2.017 71 L HA -0.059 4.281 4.340 0.001 0.000 0.208 71 L C 2.232 179.121 176.870 0.033 0.000 1.073 71 L CA 1.266 56.114 54.840 0.013 0.000 0.745 71 L CB -0.557 41.575 42.059 0.121 0.000 0.894 71 L HN 0.670 nan 8.230 nan 0.000 0.432 72 L N -1.430 119.812 121.223 0.031 0.000 2.141 72 L HA -0.216 4.125 4.340 0.001 0.000 0.209 72 L C 1.413 178.474 176.870 0.319 0.000 1.094 72 L CA 1.077 56.003 54.840 0.143 0.000 0.763 72 L CB -0.343 41.802 42.059 0.143 0.000 0.908 72 L HN 0.294 nan 8.230 nan 0.000 0.437 73 Y N 0.202 120.473 120.300 -0.049 0.000 2.706 73 Y HA 0.167 4.717 4.550 0.000 0.000 0.362 73 Y C 1.284 177.149 175.900 -0.058 0.000 1.107 73 Y CA -0.231 57.837 58.100 -0.053 0.000 1.477 73 Y CB -0.293 38.127 38.460 -0.067 0.000 1.326 73 Y HN 0.345 nan 8.280 nan 0.000 0.499 74 G N 1.369 110.223 108.800 0.090 0.000 2.248 74 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 74 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 74 G C -0.711 174.189 174.900 0.001 0.000 1.085 74 G CA -0.283 44.833 45.100 0.027 0.000 0.845 74 G HN 0.577 nan 8.290 nan 0.000 0.494 75 N N -0.305 118.391 118.700 -0.006 0.000 2.380 75 N HA 0.660 5.400 4.740 0.001 0.000 0.290 75 N C -0.416 175.091 175.510 -0.005 0.000 1.236 75 N CA -0.766 52.262 53.050 -0.036 0.000 0.780 75 N CB 1.138 39.562 38.487 -0.105 0.000 1.438 75 N HN 0.412 nan 8.380 nan 0.000 0.491 76 N N 0.068 118.766 118.700 -0.004 0.000 2.402 76 N HA 0.370 5.111 4.740 0.001 0.000 0.294 76 N C 0.716 176.263 175.510 0.062 0.000 1.203 76 N CA -0.713 52.356 53.050 0.032 0.000 0.838 76 N CB 0.742 39.238 38.487 0.016 0.000 1.306 76 N HN 0.496 nan 8.380 nan 0.000 0.510 77 I N -0.086 120.554 120.570 0.117 0.000 2.147 77 I HA -0.373 3.797 4.170 0.001 0.000 0.245 77 I C 1.556 177.760 176.117 0.145 0.000 1.059 77 I CA 1.749 63.167 61.300 0.197 0.000 1.320 77 I CB -0.569 37.508 38.000 0.129 0.000 1.021 77 I HN 0.512 nan 8.210 nan 0.000 0.415 78 I N 0.222 120.820 120.570 0.046 0.000 2.546 78 I HA -0.163 4.008 4.170 0.001 0.000 0.255 78 I C 2.375 178.439 176.117 -0.088 0.000 1.163 78 I CA 1.118 62.404 61.300 -0.024 0.000 1.457 78 I CB -0.736 37.224 38.000 -0.067 0.000 1.092 78 I HN 0.176 nan 8.210 nan 0.000 0.434 79 T N 0.788 115.298 114.554 -0.073 0.000 2.946 79 T HA 0.094 4.444 4.350 0.001 0.000 0.271 79 T C 0.833 175.448 174.700 -0.141 0.000 1.104 79 T CA 1.169 63.203 62.100 -0.110 0.000 1.114 79 T CB -0.381 68.435 68.868 -0.086 0.000 0.867 79 T HN 0.705 nan 8.240 nan 0.000 0.513 80 G N -0.841 107.867 108.800 -0.154 0.000 2.361 80 G HA2 0.510 4.470 3.960 0.001 0.000 0.331 80 G HA3 0.510 4.470 3.960 0.001 0.000 0.331 80 G C -0.836 173.791 174.900 -0.454 0.000 1.324 80 G CA -0.372 44.604 45.100 -0.207 0.000 0.984 80 G HN 0.482 nan 8.290 nan 0.000 0.586 81 A N -1.664 120.933 122.820 -0.371 0.000 4.729 81 A HA 0.875 5.195 4.320 0.001 0.000 0.170 81 A C -0.033 177.407 177.584 -0.240 0.000 0.741 81 A CA 0.369 52.091 52.037 -0.526 0.000 0.936 81 A CB -0.045 18.851 19.000 -0.174 0.000 1.982 81 A HN 2.029 nan 8.150 nan 0.000 0.938 82 V N 1.868 121.761 119.914 -0.034 0.000 2.441 82 V HA 0.174 4.294 4.120 0.001 0.000 0.279 82 V C -0.075 176.024 176.094 0.008 0.000 0.990 82 V CA 0.276 62.598 62.300 0.037 0.000 1.116 82 V CB -0.297 31.674 31.823 0.245 0.000 0.977 82 V HN 0.446 nan 8.190 nan 0.000 0.470 83 V N 8.524 128.373 119.914 -0.107 0.000 2.546 83 V HA 0.253 4.373 4.120 0.001 0.000 0.284 83 V C -1.821 174.053 176.094 -0.367 0.000 1.050 83 V CA -1.866 60.308 62.300 -0.211 0.000 0.981 83 V CB 1.254 32.950 31.823 -0.213 0.000 0.990 83 V HN 0.683 nan 8.190 nan 0.000 0.474 84 P HA -0.008 nan 4.420 nan 0.000 0.268 84 P C 0.138 177.101 177.300 -0.562 0.000 1.189 84 P CA 0.533 62.847 63.100 -1.309 0.000 0.771 84 P CB 0.323 31.475 31.700 -0.913 0.000 0.822 85 S N 0.652 116.158 115.700 -0.324 0.000 2.580 85 S HA 0.073 4.544 4.470 0.001 0.000 0.261 85 S C 0.706 175.252 174.600 -0.089 0.000 1.366 85 S CA -0.292 57.872 58.200 -0.059 0.000 0.996 85 S CB 0.067 63.361 63.200 0.156 0.000 0.902 85 S HN 0.601 nan 8.310 nan 0.000 0.566 86 S N 0.643 116.297 115.700 -0.078 0.000 2.589 86 S HA 0.051 4.521 4.470 0.001 0.000 0.265 86 S C 1.146 175.720 174.600 -0.043 0.000 1.342 86 S CA -0.414 57.738 58.200 -0.079 0.000 1.005 86 S CB 0.152 63.304 63.200 -0.080 0.000 0.909 86 S HN 0.746 nan 8.310 nan 0.000 0.555 87 N N 1.308 119.983 118.700 -0.042 0.000 2.422 87 N HA 0.047 4.787 4.740 0.001 0.000 0.181 87 N C 1.452 176.946 175.510 -0.026 0.000 1.080 87 N CA 0.782 53.816 53.050 -0.027 0.000 0.893 87 N CB -0.237 38.235 38.487 -0.025 0.000 0.973 87 N HN 0.648 nan 8.380 nan 0.000 0.456 88 A N 0.769 123.573 122.820 -0.028 0.000 1.874 88 A HA 0.098 4.419 4.320 0.001 0.000 0.214 88 A C 2.077 179.655 177.584 -0.009 0.000 1.189 88 A CA 0.532 52.559 52.037 -0.018 0.000 0.615 88 A CB -0.322 18.669 19.000 -0.015 0.000 0.830 88 A HN 0.260 nan 8.150 nan 0.000 0.443 89 I N -0.167 120.380 120.570 -0.038 0.000 2.928 89 I HA -0.035 4.136 4.170 0.001 0.000 0.266 89 I C 2.442 178.607 176.117 0.081 0.000 1.234 89 I CA 0.460 61.760 61.300 -0.001 0.000 1.483 89 I CB -0.635 37.235 38.000 -0.216 0.000 1.097 89 I HN 0.422 nan 8.210 nan 0.000 0.455 90 G N 2.195 111.016 108.800 0.034 0.000 3.011 90 G HA2 -0.400 3.560 3.960 0.001 0.000 0.312 90 G HA3 -0.400 3.560 3.960 0.001 0.000 0.312 90 G C 1.342 176.252 174.900 0.016 0.000 1.189 90 G CA 1.968 47.087 45.100 0.030 0.000 1.054 90 G HN 0.380 nan 8.290 nan 0.000 0.823 91 L N 0.074 121.250 121.223 -0.078 0.000 2.556 91 L HA 0.429 4.769 4.340 0.001 0.000 0.226 91 L C 1.414 178.348 176.870 0.107 0.000 1.089 91 L CA 0.147 54.895 54.840 -0.154 0.000 0.864 91 L CB -0.043 41.882 42.059 -0.223 0.000 1.067 91 L HN 0.501 nan 8.230 nan 0.000 0.477 92 H N -1.593 117.598 119.070 0.201 0.000 2.703 92 H HA 0.048 4.604 4.556 0.000 0.000 0.377 92 H C -0.745 174.860 175.328 0.461 0.000 1.392 92 H CA -0.296 55.922 56.048 0.284 0.000 1.458 92 H CB 0.522 30.415 29.762 0.217 0.000 1.529 92 H HN 0.063 nan 8.280 nan 0.000 0.619 93 F N 2.402 122.606 119.950 0.424 0.000 2.421 93 F HA 0.106 4.633 4.527 0.001 0.000 0.358 93 F C -1.005 175.019 175.800 0.373 0.000 1.115 93 F CA -0.502 57.698 58.000 0.334 0.000 1.160 93 F CB 0.236 39.353 39.000 0.196 0.000 1.123 93 F HN 0.438 nan 8.300 nan 0.000 0.508 94 Y N 9.644 129.795 120.300 -0.249 0.000 2.919 94 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 94 Y C -2.433 173.226 175.900 -0.402 0.000 1.045 94 Y CA -3.265 54.713 58.100 -0.204 0.000 1.218 94 Y CB -0.031 38.471 38.460 0.071 0.000 1.137 94 Y HN 0.422 nan 8.280 nan 0.000 0.577 95 P HA 0.302 nan 4.420 nan 0.000 0.297 95 P C 0.904 177.565 177.300 -1.065 0.000 1.307 95 P CA -0.243 62.171 63.100 -1.143 0.000 0.773 95 P CB 2.104 32.800 31.700 -1.673 0.000 1.265 96 I N -1.644 118.228 120.570 -1.164 0.000 2.235 96 I HA -0.126 4.045 4.170 0.001 0.000 0.241 96 I C 2.569 178.336 176.117 -0.583 0.000 1.085 96 I CA 1.116 61.782 61.300 -1.056 0.000 1.378 96 I CB -0.915 36.455 38.000 -1.049 0.000 1.076 96 I HN 0.419 nan 8.210 nan 0.000 0.415 97 W N 2.114 123.254 121.300 -0.266 0.000 2.325 97 W HA -0.243 4.417 4.660 0.001 0.000 0.299 97 W C 1.943 178.396 176.519 -0.110 0.000 1.215 97 W CA 1.302 58.558 57.345 -0.149 0.000 1.244 97 W CB -1.271 28.141 29.460 -0.079 0.000 1.140 97 W HN 0.056 nan 8.180 nan 0.000 0.523 98 E N 1.146 121.357 120.200 0.018 0.000 2.401 98 E HA 0.047 4.398 4.350 0.001 0.000 0.199 98 E C 1.274 177.909 176.600 0.057 0.000 1.023 98 E CA 1.149 57.614 56.400 0.108 0.000 0.859 98 E CB -0.346 29.383 29.700 0.049 0.000 0.780 98 E HN 0.337 nan 8.360 nan 0.000 0.523 99 A N -0.562 122.225 122.820 -0.055 0.000 3.158 99 A HA 0.831 5.152 4.320 0.001 0.000 0.217 99 A C 0.586 178.206 177.584 0.061 0.000 1.469 99 A CA -0.095 51.978 52.037 0.061 0.000 0.885 99 A CB 0.317 19.348 19.000 0.051 0.000 1.662 99 A HN 0.247 nan 8.150 nan 0.000 0.512 100 A N -0.788 122.086 122.820 0.089 0.000 3.411 100 A HA 0.656 4.977 4.320 0.001 0.000 0.197 100 A C 0.988 178.606 177.584 0.056 0.000 1.630 100 A CA 0.649 52.727 52.037 0.068 0.000 1.807 100 A CB -1.056 17.990 19.000 0.076 0.000 1.519 100 A HN 1.931 nan 8.150 nan 0.000 0.502 101 S N -0.266 115.475 115.700 0.068 0.000 2.566 101 S HA 0.204 4.674 4.470 0.001 0.000 0.280 101 S C 0.876 175.546 174.600 0.117 0.000 1.343 101 S CA 0.004 58.246 58.200 0.070 0.000 1.036 101 S CB -0.009 63.231 63.200 0.067 0.000 0.866 101 S HN 0.483 nan 8.310 nan 0.000 0.526 102 L N 0.619 121.912 121.223 0.117 0.000 2.291 102 L HA -0.052 4.289 4.340 0.001 0.000 0.214 102 L C 1.947 178.971 176.870 0.256 0.000 1.120 102 L CA 0.827 55.801 54.840 0.223 0.000 0.799 102 L CB -0.748 41.421 42.059 0.183 0.000 0.925 102 L HN 0.685 nan 8.230 nan 0.000 0.446 103 D N 0.407 120.907 120.400 0.166 0.000 2.144 103 D HA -0.211 4.429 4.640 0.001 0.000 0.199 103 D C 1.909 178.306 176.300 0.162 0.000 0.984 103 D CA 1.279 55.366 54.000 0.145 0.000 0.834 103 D CB 0.208 41.062 40.800 0.090 0.000 0.955 103 D HN 0.511 nan 8.370 nan 0.000 0.465 104 E N -0.090 120.210 120.200 0.167 0.000 1.998 104 E HA -0.199 4.151 4.350 0.001 0.000 0.195 104 E C 2.060 178.846 176.600 0.312 0.000 0.994 104 E CA 0.856 57.367 56.400 0.184 0.000 0.835 104 E CB -0.492 29.319 29.700 0.186 0.000 0.786 104 E HN 0.159 nan 8.360 nan 0.000 0.467 105 W N 1.555 122.953 121.300 0.164 0.000 2.256 105 W HA -0.346 4.314 4.660 0.000 0.000 0.341 105 W C 2.081 178.718 176.519 0.197 0.000 1.372 105 W CA 2.857 60.309 57.345 0.177 0.000 1.342 105 W CB -0.895 28.558 29.460 -0.012 0.000 1.107 105 W HN 0.269 nan 8.180 nan 0.000 0.474 106 L N -1.181 120.101 121.223 0.099 0.000 2.129 106 L HA -0.283 4.057 4.340 0.001 0.000 0.212 106 L C 2.377 179.228 176.870 -0.032 0.000 1.087 106 L CA 1.929 56.709 54.840 -0.100 0.000 0.757 106 L CB -1.087 41.010 42.059 0.064 0.000 0.896 106 L HN 0.194 nan 8.230 nan 0.000 0.434 107 Y N 0.534 120.811 120.300 -0.039 0.000 2.269 107 Y HA -0.045 4.505 4.550 0.000 0.000 0.294 107 Y C 2.145 178.007 175.900 -0.063 0.000 1.120 107 Y CA 1.144 59.224 58.100 -0.033 0.000 1.159 107 Y CB 0.164 38.632 38.460 0.013 0.000 1.024 107 Y HN 0.172 nan 8.280 nan 0.000 0.532 108 N N 0.132 118.936 118.700 0.173 0.000 2.421 108 N HA 0.069 4.809 4.740 0.001 0.000 0.201 108 N C 0.924 176.401 175.510 -0.056 0.000 1.198 108 N CA 0.964 54.037 53.050 0.039 0.000 0.838 108 N CB 0.246 38.716 38.487 -0.029 0.000 1.011 108 N HN 0.563 nan 8.380 nan 0.000 0.463 109 G N 0.473 109.188 108.800 -0.141 0.000 2.143 109 G HA2 -0.300 3.660 3.960 0.001 0.000 0.249 109 G HA3 -0.300 3.660 3.960 0.001 0.000 0.249 109 G C 1.152 175.930 174.900 -0.204 0.000 0.981 109 G CA 0.295 45.292 45.100 -0.171 0.000 0.665 109 G HN 0.446 nan 8.290 nan 0.000 0.528 110 G N 1.476 109.971 108.800 -0.508 0.000 2.719 110 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 110 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 110 G C 0.151 174.803 174.900 -0.415 0.000 1.234 110 G CA 1.924 46.577 45.100 -0.746 0.000 0.788 110 G HN 0.542 nan 8.290 nan 0.000 0.619 111 P HA -0.275 nan 4.420 nan 0.000 0.222 111 P C 1.436 178.744 177.300 0.014 0.000 1.155 111 P CA 1.611 64.597 63.100 -0.190 0.000 0.890 111 P CB -0.171 31.394 31.700 -0.225 0.000 0.790 112 Y N 0.587 120.804 120.300 -0.138 0.000 2.014 112 Y HA -0.314 4.236 4.550 0.000 0.000 0.270 112 Y C 2.522 178.350 175.900 -0.120 0.000 1.145 112 Y CA 1.939 59.974 58.100 -0.108 0.000 1.106 112 Y CB -1.249 37.135 38.460 -0.128 0.000 0.968 112 Y HN -0.003 nan 8.280 nan 0.000 0.484 113 Q N -0.604 119.173 119.800 -0.040 0.000 2.029 113 Q HA -0.283 4.057 4.340 0.001 0.000 0.209 113 Q C 2.237 178.249 176.000 0.020 0.000 0.999 113 Q CA 2.080 57.779 55.803 -0.172 0.000 0.857 113 Q CB -0.774 28.071 28.738 0.179 0.000 0.926 113 Q HN 0.546 nan 8.270 nan 0.000 0.415 114 L N 0.949 122.288 121.223 0.194 0.000 1.978 114 L HA -0.250 4.090 4.340 0.001 0.000 0.218 114 L C 2.116 179.159 176.870 0.289 0.000 1.075 114 L CA 1.836 56.861 54.840 0.309 0.000 0.767 114 L CB -0.540 41.714 42.059 0.325 0.000 0.890 114 L HN 0.235 nan 8.230 nan 0.000 0.434 115 I N -1.019 119.615 120.570 0.108 0.000 2.142 115 I HA -0.344 3.827 4.170 0.001 0.000 0.240 115 I C 2.469 178.583 176.117 -0.005 0.000 1.078 115 I CA 1.690 63.019 61.300 0.048 0.000 1.343 115 I CB -0.377 37.626 38.000 0.005 0.000 1.046 115 I HN 0.299 nan 8.210 nan 0.000 0.405 116 I N 0.612 121.043 120.570 -0.231 0.000 2.044 116 I HA -0.379 3.791 4.170 0.001 0.000 0.234 116 I C 2.577 178.602 176.117 -0.153 0.000 1.031 116 I CA 2.101 63.201 61.300 -0.333 0.000 1.305 116 I CB -0.643 36.868 38.000 -0.814 0.000 1.026 116 I HN 0.087 nan 8.210 nan 0.000 0.392 117 F N 0.184 120.093 119.950 -0.069 0.000 2.085 117 F HA -0.335 4.192 4.527 0.001 0.000 0.299 117 F C 2.635 178.420 175.800 -0.025 0.000 1.096 117 F CA 1.826 59.785 58.000 -0.067 0.000 1.227 117 F CB -0.917 38.052 39.000 -0.051 0.000 0.983 117 F HN 0.200 nan 8.300 nan 0.000 0.482 118 H N -1.352 117.835 119.070 0.196 0.000 2.321 118 H HA -0.195 4.362 4.556 0.001 0.000 0.300 118 H C 1.872 177.264 175.328 0.106 0.000 1.087 118 H CA 2.057 58.194 56.048 0.147 0.000 1.319 118 H CB -0.699 29.148 29.762 0.142 0.000 1.379 118 H HN 0.252 nan 8.280 nan 0.000 0.501 119 F N 1.111 121.099 119.950 0.063 0.000 2.126 119 F HA -0.215 4.313 4.527 0.001 0.000 0.299 119 F C 1.804 177.535 175.800 -0.115 0.000 1.096 119 F CA 1.300 59.257 58.000 -0.071 0.000 1.255 119 F CB -0.524 38.351 39.000 -0.208 0.000 0.997 119 F HN 0.045 nan 8.300 nan 0.000 0.479 120 L N -0.237 120.739 121.223 -0.413 0.000 1.994 120 L HA -0.238 4.102 4.340 0.001 0.000 0.208 120 L C 2.601 179.347 176.870 -0.207 0.000 1.071 120 L CA 1.358 55.813 54.840 -0.641 0.000 0.745 120 L CB -1.033 40.583 42.059 -0.738 0.000 0.892 120 L HN 0.219 nan 8.230 nan 0.000 0.431 121 L N -0.079 121.112 121.223 -0.054 0.000 1.971 121 L HA -0.188 4.152 4.340 0.001 0.000 0.215 121 L C 2.644 179.535 176.870 0.035 0.000 1.072 121 L CA 1.762 56.632 54.840 0.049 0.000 0.758 121 L CB -1.350 40.746 42.059 0.061 0.000 0.889 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 G N -0.986 107.826 108.800 0.020 0.000 2.471 122 G HA2 -0.099 3.862 3.960 0.001 0.000 0.219 122 G HA3 -0.099 3.862 3.960 0.001 0.000 0.219 122 G C 1.704 176.598 174.900 -0.010 0.000 1.125 122 G CA 0.721 45.847 45.100 0.044 0.000 0.775 122 G HN 0.480 nan 8.290 nan 0.000 0.548 123 A N 0.591 123.298 122.820 -0.188 0.000 1.929 123 A HA 0.081 4.401 4.320 0.001 0.000 0.216 123 A C 2.593 180.213 177.584 0.061 0.000 1.176 123 A CA 2.017 53.915 52.037 -0.231 0.000 0.628 123 A CB -0.651 17.887 19.000 -0.770 0.000 0.816 123 A HN 0.400 nan 8.150 nan 0.000 0.444 124 S N -0.782 114.958 115.700 0.067 0.000 2.355 124 S HA -0.188 4.282 4.470 0.001 0.000 0.222 124 S C 1.975 176.550 174.600 -0.042 0.000 1.031 124 S CA 1.700 59.932 58.200 0.054 0.000 0.993 124 S CB -0.819 62.435 63.200 0.089 0.000 0.859 124 S HN 0.647 nan 8.310 nan 0.000 0.453 125 C N 0.626 119.895 119.300 -0.051 0.000 2.419 125 C HA 0.034 4.494 4.460 0.001 0.000 0.281 125 C C 2.325 177.243 174.990 -0.120 0.000 1.336 125 C CA 0.625 59.546 59.018 -0.162 0.000 1.770 125 C CB -1.938 25.808 27.740 0.009 0.000 1.929 125 C HN 0.808 nan 8.230 nan 0.000 0.509 126 Y N 1.127 121.364 120.300 -0.106 0.000 2.315 126 Y HA -0.223 4.327 4.550 0.001 0.000 0.288 126 Y C 2.448 178.220 175.900 -0.213 0.000 1.154 126 Y CA 1.789 59.806 58.100 -0.138 0.000 1.229 126 Y CB -0.349 38.032 38.460 -0.132 0.000 0.980 126 Y HN 0.359 nan 8.280 nan 0.000 0.540 127 M N -0.827 118.758 119.600 -0.024 0.000 2.160 127 M HA 0.024 4.504 4.480 0.001 0.000 0.264 127 M C 2.310 178.505 176.300 -0.175 0.000 1.073 127 M CA 1.853 57.136 55.300 -0.028 0.000 1.142 127 M CB -0.536 32.181 32.600 0.195 0.000 1.358 127 M HN 0.309 nan 8.290 nan 0.000 0.422 128 G N 0.509 109.057 108.800 -0.420 0.000 2.459 128 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 128 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 128 G C 1.561 176.455 174.900 -0.010 0.000 1.183 128 G CA 1.133 45.795 45.100 -0.730 0.000 0.776 128 G HN 0.526 nan 8.290 nan 0.000 0.552 129 R N 0.304 120.757 120.500 -0.079 0.000 2.140 129 R HA -0.202 4.138 4.340 0.001 0.000 0.250 129 R C 2.658 178.820 176.300 -0.229 0.000 1.150 129 R CA 2.099 58.163 56.100 -0.060 0.000 0.966 129 R CB -0.371 29.775 30.300 -0.257 0.000 0.869 129 R HN 0.516 nan 8.270 nan 0.000 0.445 130 Q N -0.993 118.644 119.800 -0.272 0.000 2.084 130 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 130 Q C 1.809 177.755 176.000 -0.090 0.000 0.978 130 Q CA 1.894 57.548 55.803 -0.248 0.000 0.844 130 Q CB -0.330 28.257 28.738 -0.252 0.000 0.898 130 Q HN 0.544 nan 8.270 nan 0.000 0.426 131 W N 1.998 123.254 121.300 -0.074 0.000 2.408 131 W HA -0.144 4.517 4.660 0.001 0.000 0.311 131 W C 1.964 178.510 176.519 0.045 0.000 1.190 131 W CA 1.501 58.855 57.345 0.015 0.000 1.321 131 W CB -0.297 29.201 29.460 0.062 0.000 1.143 131 W HN 0.090 nan 8.180 nan 0.000 0.501 132 E N 0.275 120.266 120.200 -0.348 0.000 2.147 132 E HA -0.323 4.027 4.350 0.001 0.000 0.199 132 E C 2.133 178.349 176.600 -0.639 0.000 1.005 132 E CA 1.818 57.718 56.400 -0.833 0.000 0.810 132 E CB -0.481 29.157 29.700 -0.103 0.000 0.736 132 E HN 0.378 nan 8.360 nan 0.000 0.460 133 L N 0.488 121.384 121.223 -0.545 0.000 2.131 133 L HA -0.118 4.222 4.340 0.001 0.000 0.210 133 L C 2.209 178.918 176.870 -0.269 0.000 1.092 133 L CA 1.586 56.198 54.840 -0.381 0.000 0.759 133 L CB -0.322 41.523 42.059 -0.355 0.000 0.903 133 L HN -0.022 nan 8.230 nan 0.000 0.435 134 S N -1.397 114.087 115.700 -0.359 0.000 2.368 134 S HA -0.221 4.250 4.470 0.001 0.000 0.225 134 S C 1.836 176.302 174.600 -0.223 0.000 1.030 134 S CA 1.336 59.382 58.200 -0.256 0.000 0.999 134 S CB -0.610 62.461 63.200 -0.216 0.000 0.844 134 S HN 0.601 nan 8.310 nan 0.000 0.459 135 Y N 2.645 122.587 120.300 -0.596 0.000 2.333 135 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 135 Y C 1.906 177.675 175.900 -0.217 0.000 1.144 135 Y CA 1.058 58.913 58.100 -0.408 0.000 1.228 135 Y CB -0.074 38.006 38.460 -0.633 0.000 0.985 135 Y HN 0.064 nan 8.280 nan 0.000 0.542 136 R N -0.387 119.971 120.500 -0.236 0.000 2.300 136 R HA 0.193 4.533 4.340 0.001 0.000 0.199 136 R C 0.814 177.014 176.300 -0.167 0.000 0.920 136 R CA 0.403 56.374 56.100 -0.215 0.000 1.046 136 R CB -0.072 30.181 30.300 -0.079 0.000 0.984 136 R HN 0.370 nan 8.270 nan 0.000 0.493 137 L N -0.354 120.784 121.223 -0.142 0.000 3.168 137 L HA 0.294 4.635 4.340 0.001 0.000 0.277 137 L C 0.738 177.552 176.870 -0.093 0.000 1.245 137 L CA -0.056 54.716 54.840 -0.113 0.000 1.035 137 L CB 0.625 42.624 42.059 -0.100 0.000 1.399 137 L HN 0.237 nan 8.230 nan 0.000 0.580 138 G N 1.756 110.503 108.800 -0.089 0.000 2.219 138 G HA2 -0.372 3.588 3.960 0.001 0.000 0.271 138 G HA3 -0.372 3.588 3.960 0.001 0.000 0.271 138 G C 0.521 175.415 174.900 -0.009 0.000 0.991 138 G CA 1.319 46.395 45.100 -0.039 0.000 0.685 138 G HN 0.544 nan 8.290 nan 0.000 0.531 139 M N -0.959 118.626 119.600 -0.025 0.000 2.267 139 M HA 0.720 5.200 4.480 0.001 0.000 0.303 139 M C 0.851 177.172 176.300 0.035 0.000 1.164 139 M CA -0.857 54.435 55.300 -0.014 0.000 1.060 139 M CB 0.765 33.339 32.600 -0.044 0.000 1.455 139 M HN 0.080 nan 8.290 nan 0.000 0.483 140 R N 0.564 121.090 120.500 0.043 0.000 2.893 140 R HA 0.317 4.658 4.340 0.001 0.000 0.279 140 R C -2.169 174.273 176.300 0.238 0.000 1.076 140 R CA -1.068 55.113 56.100 0.135 0.000 1.203 140 R CB -0.464 29.866 30.300 0.051 0.000 1.137 140 R HN 0.533 nan 8.270 nan 0.000 0.541 141 P HA 0.152 nan 4.420 nan 0.000 0.217 141 P C -1.076 176.522 177.300 0.496 0.000 1.793 141 P CA -0.304 63.059 63.100 0.439 0.000 1.236 141 P CB 0.413 32.405 31.700 0.486 0.000 1.614 142 W N 1.410 122.766 121.300 0.093 0.000 4.011 142 W HA 0.288 4.948 4.660 0.000 0.000 0.213 142 W C 2.129 178.671 176.519 0.039 0.000 1.060 142 W CA 0.332 57.712 57.345 0.058 0.000 1.775 142 W CB -0.511 28.966 29.460 0.028 0.000 0.793 142 W HN 0.009 nan 8.180 nan 0.000 0.863 143 I N 0.149 120.875 120.570 0.260 0.000 2.399 143 I HA -0.373 3.798 4.170 0.001 0.000 0.254 143 I C 2.370 178.560 176.117 0.122 0.000 1.146 143 I CA 1.210 62.591 61.300 0.136 0.000 1.412 143 I CB -0.663 37.376 38.000 0.066 0.000 1.076 143 I HN 0.085 nan 8.210 nan 0.000 0.432 144 C N 0.589 119.980 119.300 0.151 0.000 2.429 144 C HA -0.105 4.355 4.460 0.001 0.000 0.277 144 C C 2.862 177.931 174.990 0.130 0.000 1.262 144 C CA 0.924 60.030 59.018 0.146 0.000 1.733 144 C CB -0.676 27.181 27.740 0.194 0.000 2.010 144 C HN 0.377 nan 8.230 nan 0.000 0.483 145 V N 1.446 121.416 119.914 0.093 0.000 2.379 145 V HA -0.065 4.055 4.120 0.001 0.000 0.245 145 V C 2.880 179.015 176.094 0.067 0.000 1.044 145 V CA 2.048 64.399 62.300 0.085 0.000 1.036 145 V CB -1.299 30.505 31.823 -0.032 0.000 0.664 145 V HN 0.651 nan 8.190 nan 0.000 0.453 146 A N -1.403 121.407 122.820 -0.016 0.000 2.066 146 A HA -0.193 4.128 4.320 0.001 0.000 0.218 146 A C 2.127 179.652 177.584 -0.098 0.000 1.157 146 A CA 1.479 53.422 52.037 -0.155 0.000 0.670 146 A CB -0.659 18.279 19.000 -0.102 0.000 0.804 146 A HN 0.671 nan 8.150 nan 0.000 0.453 147 Y N 0.763 121.013 120.300 -0.082 0.000 2.263 147 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 147 Y C 2.531 178.410 175.900 -0.035 0.000 1.130 147 Y CA 1.249 59.323 58.100 -0.043 0.000 1.179 147 Y CB 0.013 38.489 38.460 0.027 0.000 0.998 147 Y HN 0.333 nan 8.280 nan 0.000 0.532 148 S N 0.681 116.410 115.700 0.048 0.000 2.441 148 S HA -0.320 4.150 4.470 0.001 0.000 0.242 148 S C 2.061 176.764 174.600 0.173 0.000 1.018 148 S CA 0.937 59.191 58.200 0.091 0.000 0.988 148 S CB -0.630 62.772 63.200 0.337 0.000 0.778 148 S HN 0.645 nan 8.310 nan 0.000 0.498 149 A N 2.651 125.399 122.820 -0.120 0.000 1.832 149 A HA 0.001 4.321 4.320 0.001 0.000 0.214 149 A C 0.305 177.814 177.584 -0.124 0.000 1.200 149 A CA 1.239 53.159 52.037 -0.196 0.000 0.610 149 A CB -1.715 16.844 19.000 -0.734 0.000 0.842 149 A HN 0.458 nan 8.150 nan 0.000 0.444 150 P HA -0.148 nan 4.420 nan 0.000 0.215 150 P C 1.810 178.980 177.300 -0.217 0.000 1.157 150 P CA 1.234 64.211 63.100 -0.205 0.000 0.863 150 P CB -0.253 31.317 31.700 -0.216 0.000 0.787 151 L N 0.652 121.613 121.223 -0.438 0.000 1.976 151 L HA -0.253 4.087 4.340 0.001 0.000 0.223 151 L C 2.625 179.432 176.870 -0.105 0.000 1.081 151 L CA 2.952 57.587 54.840 -0.342 0.000 0.784 151 L CB -1.633 40.111 42.059 -0.526 0.000 0.896 151 L HN -0.029 nan 8.230 nan 0.000 0.438 152 A N -1.669 121.045 122.820 -0.176 0.000 1.958 152 A HA -0.322 3.998 4.320 0.001 0.000 0.221 152 A C 2.527 180.145 177.584 0.057 0.000 1.178 152 A CA 2.485 54.455 52.037 -0.112 0.000 0.642 152 A CB -1.287 17.690 19.000 -0.039 0.000 0.816 152 A HN 0.644 nan 8.150 nan 0.000 0.453 153 S N -0.774 114.954 115.700 0.046 0.000 2.355 153 S HA 0.020 4.491 4.470 0.001 0.000 0.222 153 S C 2.214 176.890 174.600 0.127 0.000 1.031 153 S CA 1.525 59.771 58.200 0.076 0.000 0.993 153 S CB -0.571 62.644 63.200 0.024 0.000 0.859 153 S HN 0.905 nan 8.310 nan 0.000 0.453 154 A N 1.130 124.016 122.820 0.110 0.000 1.859 154 A HA -0.043 4.277 4.320 0.001 0.000 0.217 154 A C 1.872 179.569 177.584 0.189 0.000 1.198 154 A CA 1.941 54.028 52.037 0.083 0.000 0.629 154 A CB -1.409 17.574 19.000 -0.027 0.000 0.830 154 A HN 0.579 nan 8.150 nan 0.000 0.446 155 F N 0.231 120.176 119.950 -0.008 0.000 2.087 155 F HA -0.251 4.276 4.527 0.000 0.000 0.299 155 F C 2.875 178.762 175.800 0.146 0.000 1.100 155 F CA 1.112 59.151 58.000 0.065 0.000 1.226 155 F CB -1.047 37.971 39.000 0.031 0.000 0.983 155 F HN 0.283 nan 8.300 nan 0.000 0.479 156 A N -0.085 122.935 122.820 0.333 0.000 1.873 156 A HA -0.188 4.133 4.320 0.001 0.000 0.218 156 A C 2.406 180.135 177.584 0.242 0.000 1.193 156 A CA 2.470 54.664 52.037 0.262 0.000 0.629 156 A CB -1.295 17.821 19.000 0.194 0.000 0.826 156 A HN 0.203 nan 8.150 nan 0.000 0.447 157 V N -1.947 118.086 119.914 0.199 0.000 2.379 157 V HA -0.156 3.964 4.120 0.001 0.000 0.245 157 V C 2.225 178.374 176.094 0.091 0.000 1.044 157 V CA 1.805 64.151 62.300 0.076 0.000 1.036 157 V CB -0.839 30.992 31.823 0.012 0.000 0.664 157 V HN 0.582 nan 8.190 nan 0.000 0.453 158 F N -1.593 118.327 119.950 -0.050 0.000 2.569 158 F HA 0.137 4.665 4.527 0.000 0.000 0.295 158 F C 1.626 177.460 175.800 0.056 0.000 1.115 158 F CA 0.536 58.498 58.000 -0.064 0.000 1.450 158 F CB 0.377 39.268 39.000 -0.183 0.000 1.107 158 F HN 0.127 nan 8.300 nan 0.000 0.563 159 L N -0.596 120.810 121.223 0.305 0.000 3.405 159 L HA 0.267 4.607 4.340 0.001 0.000 0.176 159 L C 1.876 178.941 176.870 0.326 0.000 1.340 159 L CA 0.719 55.766 54.840 0.345 0.000 0.975 159 L CB -0.996 41.238 42.059 0.292 0.000 1.509 159 L HN -0.102 nan 8.230 nan 0.000 0.646 160 I N -0.235 120.514 120.570 0.297 0.000 2.178 160 I HA -0.476 3.695 4.170 0.001 0.000 0.243 160 I C 2.328 178.527 176.117 0.136 0.000 1.019 160 I CA 2.539 63.981 61.300 0.235 0.000 1.294 160 I CB -0.662 37.515 38.000 0.296 0.000 0.996 160 I HN 0.465 nan 8.210 nan 0.000 0.415 161 Y N 1.636 121.987 120.300 0.086 0.000 2.070 161 Y HA -0.176 4.374 4.550 0.001 0.000 0.279 161 Y C -0.397 175.515 175.900 0.019 0.000 1.134 161 Y CA 1.939 60.077 58.100 0.064 0.000 1.113 161 Y CB -1.607 36.981 38.460 0.214 0.000 0.981 161 Y HN 0.059 nan 8.280 nan 0.000 0.487 162 P HA -0.197 nan 4.420 nan 0.000 0.220 162 P C 1.416 178.598 177.300 -0.196 0.000 1.144 162 P CA 2.011 65.129 63.100 0.030 0.000 0.800 162 P CB -0.165 31.645 31.700 0.183 0.000 0.772 163 I N -1.931 118.577 120.570 -0.104 0.000 2.406 163 I HA -0.068 4.102 4.170 0.001 0.000 0.249 163 I C 2.368 178.339 176.117 -0.244 0.000 1.122 163 I CA 1.471 62.689 61.300 -0.137 0.000 1.431 163 I CB -0.994 37.016 38.000 0.017 0.000 1.087 163 I HN -0.001 nan 8.210 nan 0.000 0.424 164 G N -0.032 108.520 108.800 -0.414 0.000 2.430 164 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 164 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 164 G C 1.610 176.237 174.900 -0.456 0.000 1.146 164 G CA 0.145 44.837 45.100 -0.680 0.000 0.793 164 G HN 0.240 nan 8.290 nan 0.000 0.537 165 Q N -0.377 119.150 119.800 -0.456 0.000 2.269 165 Q HA 0.136 4.476 4.340 0.001 0.000 0.201 165 Q C 1.798 177.661 176.000 -0.228 0.000 0.946 165 Q CA 1.009 56.584 55.803 -0.381 0.000 0.877 165 Q CB 0.458 28.878 28.738 -0.530 0.000 0.963 165 Q HN 0.563 nan 8.270 nan 0.000 0.472 166 G N 1.152 109.819 108.800 -0.222 0.000 2.159 166 G HA2 -0.181 3.779 3.960 0.001 0.000 0.170 166 G HA3 -0.181 3.779 3.960 0.001 0.000 0.170 166 G C -0.166 174.623 174.900 -0.185 0.000 1.007 166 G CA 0.206 45.199 45.100 -0.179 0.000 0.672 166 G HN 0.511 nan 8.290 nan 0.000 0.507 167 S N -1.886 113.679 115.700 -0.225 0.000 2.697 167 S HA 0.432 4.902 4.470 0.001 0.000 0.313 167 S C 0.310 174.832 174.600 -0.130 0.000 0.954 167 S CA -0.111 57.971 58.200 -0.197 0.000 0.831 167 S CB -0.050 63.102 63.200 -0.081 0.000 1.030 167 S HN 0.478 nan 8.310 nan 0.000 0.466 168 F N 2.386 122.401 119.950 0.109 0.000 2.202 168 F HA -0.055 4.473 4.527 0.001 0.000 0.301 168 F C 2.062 177.894 175.800 0.053 0.000 1.082 168 F CA 1.091 59.182 58.000 0.151 0.000 1.313 168 F CB -0.221 38.922 39.000 0.239 0.000 1.024 168 F HN 0.820 nan 8.300 nan 0.000 0.495 169 S N 0.947 116.722 115.700 0.125 0.000 2.558 169 S HA -0.041 4.429 4.470 0.001 0.000 0.293 169 S C -0.010 174.610 174.600 0.034 0.000 1.292 169 S CA -0.147 58.036 58.200 -0.028 0.000 1.063 169 S CB 0.374 63.555 63.200 -0.031 0.000 0.831 169 S HN 0.479 nan 8.310 nan 0.000 0.499 170 D N 0.827 121.222 120.400 -0.008 0.000 2.775 170 D HA -0.092 4.548 4.640 0.001 0.000 0.235 170 D C 0.720 177.158 176.300 0.230 0.000 1.120 170 D CA 1.345 55.427 54.000 0.136 0.000 0.708 170 D CB -1.498 39.436 40.800 0.224 0.000 1.084 170 D HN 0.712 nan 8.370 nan 0.000 0.434 171 G N -0.676 108.168 108.800 0.074 0.000 2.558 171 G HA2 0.396 4.357 3.960 0.001 0.000 0.218 171 G HA3 0.396 4.357 3.960 0.001 0.000 0.218 171 G C 0.282 174.968 174.900 -0.357 0.000 1.567 171 G CA 0.259 45.396 45.100 0.061 0.000 0.950 171 G HN 0.281 nan 8.290 nan 0.000 0.517 172 M N 1.549 120.829 119.600 -0.534 0.000 2.310 172 M HA 0.283 4.764 4.480 0.001 0.000 0.242 172 M C -2.879 173.140 176.300 -0.468 0.000 1.000 172 M CA -1.485 53.336 55.300 -0.797 0.000 0.970 172 M CB 2.495 34.336 32.600 -1.265 0.000 2.191 172 M HN 0.097 nan 8.290 nan 0.000 0.470 173 P HA 0.063 nan 4.420 nan 0.000 0.268 173 P C -0.277 177.000 177.300 -0.038 0.000 1.208 173 P CA -0.086 62.945 63.100 -0.114 0.000 0.777 173 P CB 0.480 32.127 31.700 -0.089 0.000 0.875 174 L N 0.990 122.258 121.223 0.074 0.000 2.888 174 L HA 0.378 4.719 4.340 0.001 0.000 0.237 174 L C 1.207 178.204 176.870 0.210 0.000 1.288 174 L CA -0.171 54.753 54.840 0.141 0.000 1.110 174 L CB -0.512 41.681 42.059 0.222 0.000 1.441 174 L HN 0.432 nan 8.230 nan 0.000 0.474 175 G N -0.717 108.157 108.800 0.123 0.000 2.630 175 G HA2 0.555 4.515 3.960 0.001 0.000 0.296 175 G HA3 0.555 4.515 3.960 0.001 0.000 0.296 175 G C 0.592 175.575 174.900 0.138 0.000 1.285 175 G CA -0.585 44.592 45.100 0.128 0.000 0.958 175 G HN -0.005 nan 8.290 nan 0.000 0.479 176 I N -0.069 120.584 120.570 0.139 0.000 2.162 176 I HA -0.146 4.024 4.170 0.001 0.000 0.238 176 I C 2.961 179.134 176.117 0.093 0.000 1.076 176 I CA 1.218 62.620 61.300 0.170 0.000 1.353 176 I CB -0.255 37.813 38.000 0.114 0.000 1.063 176 I HN 0.489 nan 8.210 nan 0.000 0.408 177 S N 0.777 116.371 115.700 -0.177 0.000 2.368 177 S HA -0.203 4.267 4.470 0.001 0.000 0.226 177 S C 2.051 176.608 174.600 -0.072 0.000 1.044 177 S CA 1.881 59.850 58.200 -0.384 0.000 1.062 177 S CB -0.746 62.292 63.200 -0.269 0.000 0.931 177 S HN 0.635 nan 8.310 nan 0.000 0.440 178 G N -0.035 108.774 108.800 0.015 0.000 2.448 178 G HA2 -0.160 3.800 3.960 0.001 0.000 0.219 178 G HA3 -0.160 3.800 3.960 0.001 0.000 0.219 178 G C 1.408 176.421 174.900 0.189 0.000 1.127 178 G CA 1.464 46.608 45.100 0.074 0.000 0.766 178 G HN 0.531 nan 8.290 nan 0.000 0.552 179 T N 1.388 116.100 114.554 0.265 0.000 2.684 179 T HA -0.145 4.206 4.350 0.001 0.000 0.267 179 T C 2.001 176.921 174.700 0.366 0.000 1.036 179 T CA 1.331 63.604 62.100 0.289 0.000 1.148 179 T CB -0.344 68.716 68.868 0.321 0.000 0.863 179 T HN 0.224 nan 8.240 nan 0.000 0.436 180 F N 2.131 122.130 119.950 0.081 0.000 2.095 180 F HA -0.097 4.430 4.527 0.001 0.000 0.298 180 F C 2.495 178.335 175.800 0.067 0.000 1.104 180 F CA 0.431 58.472 58.000 0.068 0.000 1.232 180 F CB -1.150 37.878 39.000 0.047 0.000 0.987 180 F HN 0.195 nan 8.300 nan 0.000 0.475 181 N N 0.463 119.336 118.700 0.289 0.000 2.013 181 N HA -0.288 4.452 4.740 0.001 0.000 0.195 181 N C 2.138 177.747 175.510 0.164 0.000 1.051 181 N CA 1.759 54.913 53.050 0.173 0.000 0.851 181 N CB -0.798 37.764 38.487 0.124 0.000 1.044 181 N HN 0.231 nan 8.380 nan 0.000 0.422 182 F N 1.821 121.797 119.950 0.043 0.000 2.111 182 F HA -0.247 4.280 4.527 0.000 0.000 0.300 182 F C 2.446 178.260 175.800 0.025 0.000 1.088 182 F CA 1.682 59.684 58.000 0.004 0.000 1.243 182 F CB -0.334 38.619 39.000 -0.078 0.000 0.996 182 F HN 0.110 nan 8.300 nan 0.000 0.483 183 M N -0.140 119.428 119.600 -0.052 0.000 2.059 183 M HA -0.195 4.286 4.480 0.001 0.000 0.259 183 M C 2.334 178.585 176.300 -0.082 0.000 1.072 183 M CA 1.949 57.164 55.300 -0.141 0.000 1.117 183 M CB -1.024 31.562 32.600 -0.023 0.000 1.320 183 M HN 0.205 nan 8.290 nan 0.000 0.408 184 I N -0.035 120.528 120.570 -0.012 0.000 2.058 184 I HA -0.290 3.880 4.170 0.001 0.000 0.235 184 I C 2.532 178.623 176.117 -0.043 0.000 1.053 184 I CA 1.338 62.637 61.300 -0.002 0.000 1.313 184 I CB -0.821 37.205 38.000 0.042 0.000 1.039 184 I HN 0.035 nan 8.210 nan 0.000 0.396 185 V N 0.689 120.573 119.914 -0.049 0.000 2.277 185 V HA -0.357 3.764 4.120 0.001 0.000 0.253 185 V C 2.335 178.309 176.094 -0.200 0.000 1.067 185 V CA 2.297 64.519 62.300 -0.128 0.000 1.047 185 V CB -0.778 30.996 31.823 -0.082 0.000 0.649 185 V HN 0.320 nan 8.190 nan 0.000 0.447 186 F N 0.370 120.108 119.950 -0.354 0.000 2.091 186 F HA -0.246 4.282 4.527 0.001 0.000 0.299 186 F C 2.559 178.233 175.800 -0.210 0.000 1.103 186 F CA 2.406 60.184 58.000 -0.369 0.000 1.228 186 F CB -0.280 38.324 39.000 -0.659 0.000 0.984 186 F HN 0.133 nan 8.300 nan 0.000 0.477 187 Q N -0.092 119.669 119.800 -0.065 0.000 2.451 187 Q HA 0.037 4.377 4.340 0.001 0.000 0.206 187 Q C 1.729 177.661 176.000 -0.115 0.000 0.947 187 Q CA 0.866 56.621 55.803 -0.080 0.000 0.937 187 Q CB -0.003 28.713 28.738 -0.037 0.000 1.025 187 Q HN 0.463 nan 8.270 nan 0.000 0.511 188 A N 0.087 122.815 122.820 -0.154 0.000 2.081 188 A HA 0.016 4.336 4.320 0.001 0.000 0.214 188 A C 1.661 179.117 177.584 -0.212 0.000 1.158 188 A CA 0.390 52.344 52.037 -0.138 0.000 0.724 188 A CB 0.141 19.070 19.000 -0.118 0.000 0.826 188 A HN 0.292 nan 8.150 nan 0.000 0.463 189 E N -1.098 118.886 120.200 -0.359 0.000 2.251 189 E HA 0.017 4.367 4.350 0.001 0.000 0.194 189 E C 0.775 177.073 176.600 -0.503 0.000 0.964 189 E CA 0.576 56.684 56.400 -0.488 0.000 0.868 189 E CB 0.007 29.283 29.700 -0.707 0.000 0.828 189 E HN 0.716 nan 8.360 nan 0.000 0.481 190 H N -0.170 118.703 119.070 -0.328 0.000 2.986 190 H HA 0.110 4.667 4.556 0.000 0.000 0.267 190 H C 0.151 175.390 175.328 -0.149 0.000 1.072 190 H CA -0.133 55.754 56.048 -0.268 0.000 1.202 190 H CB 0.581 30.079 29.762 -0.441 0.000 1.535 190 H HN 0.049 nan 8.280 nan 0.000 0.522 191 N N 1.563 120.242 118.700 -0.035 0.000 2.501 191 N HA -0.173 4.568 4.740 0.001 0.000 0.291 191 N C 0.705 176.238 175.510 0.038 0.000 1.304 191 N CA 0.228 53.280 53.050 0.004 0.000 0.686 191 N CB -0.915 37.593 38.487 0.034 0.000 0.924 191 N HN 0.387 nan 8.380 nan 0.000 0.533 192 I N 2.628 123.199 120.570 0.003 0.000 2.429 192 I HA -0.173 3.998 4.170 0.001 0.000 0.247 192 I C 2.335 178.407 176.117 -0.076 0.000 1.099 192 I CA 0.201 61.493 61.300 -0.013 0.000 1.422 192 I CB -0.226 37.718 38.000 -0.092 0.000 1.112 192 I HN 0.338 nan 8.210 nan 0.000 0.430 193 L N 0.685 121.813 121.223 -0.158 0.000 2.082 193 L HA -0.267 4.073 4.340 0.001 0.000 0.223 193 L C 1.725 178.608 176.870 0.022 0.000 1.086 193 L CA 1.531 56.300 54.840 -0.119 0.000 0.793 193 L CB -0.646 41.379 42.059 -0.057 0.000 0.896 193 L HN 0.369 nan 8.230 nan 0.000 0.441 194 M N -0.512 119.134 119.600 0.077 0.000 3.310 194 M HA 0.180 4.660 4.480 0.001 0.000 0.233 194 M C -0.224 176.128 176.300 0.087 0.000 1.267 194 M CA 0.412 55.803 55.300 0.152 0.000 1.301 194 M CB -0.883 31.865 32.600 0.246 0.000 1.186 194 M HN 0.121 nan 8.290 nan 0.000 0.515 195 H N 1.954 120.983 119.070 -0.068 0.000 2.823 195 H HA 0.315 4.871 4.556 0.001 0.000 0.332 195 H C -2.093 173.145 175.328 -0.150 0.000 0.980 195 H CA -1.440 54.479 56.048 -0.215 0.000 1.286 195 H CB 2.526 32.222 29.762 -0.111 0.000 1.541 195 H HN -0.009 nan 8.280 nan 0.000 0.521 196 P HA -0.197 nan 4.420 nan 0.000 0.217 196 P C 1.443 178.831 177.300 0.147 0.000 1.151 196 P CA 1.323 64.388 63.100 -0.058 0.000 0.849 196 P CB -0.046 31.483 31.700 -0.284 0.000 0.787 197 F N -1.242 118.819 119.950 0.185 0.000 2.365 197 F HA -0.145 4.382 4.527 0.000 0.000 0.300 197 F C 2.715 178.552 175.800 0.062 0.000 1.090 197 F CA 0.530 58.556 58.000 0.044 0.000 1.408 197 F CB -0.564 38.420 39.000 -0.028 0.000 1.060 197 F HN 0.121 nan 8.300 nan 0.000 0.534 198 H N 0.336 119.503 119.070 0.161 0.000 2.592 198 H HA 0.068 4.624 4.556 0.000 0.000 0.265 198 H C 1.663 177.037 175.328 0.077 0.000 0.955 198 H CA 0.544 56.644 56.048 0.086 0.000 1.175 198 H CB 0.256 30.045 29.762 0.045 0.000 1.433 198 H HN 0.353 nan 8.280 nan 0.000 0.537 199 Q N 0.184 120.114 119.800 0.216 0.000 2.123 199 Q HA 0.008 4.349 4.340 0.001 0.000 0.196 199 Q C 2.392 178.430 176.000 0.063 0.000 0.958 199 Q CA 0.746 56.630 55.803 0.135 0.000 0.841 199 Q CB 0.449 29.260 28.738 0.123 0.000 0.915 199 Q HN 0.379 nan 8.270 nan 0.000 0.455 200 L N 0.095 121.384 121.223 0.110 0.000 2.201 200 L HA -0.062 4.278 4.340 0.001 0.000 0.212 200 L C 2.335 179.189 176.870 -0.027 0.000 1.105 200 L CA 0.916 55.807 54.840 0.086 0.000 0.775 200 L CB -0.635 41.578 42.059 0.256 0.000 0.913 200 L HN 0.296 nan 8.230 nan 0.000 0.440 201 G N -0.175 108.602 108.800 -0.039 0.000 2.459 201 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 201 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 201 G C 1.546 176.351 174.900 -0.159 0.000 1.183 201 G CA 0.994 46.007 45.100 -0.145 0.000 0.776 201 G HN 0.193 nan 8.290 nan 0.000 0.552 202 V N 1.445 121.251 119.914 -0.180 0.000 2.594 202 V HA -0.072 4.049 4.120 0.001 0.000 0.253 202 V C 3.193 179.268 176.094 -0.032 0.000 1.069 202 V CA 1.766 64.001 62.300 -0.109 0.000 1.082 202 V CB -0.572 31.121 31.823 -0.217 0.000 0.680 202 V HN 0.506 nan 8.190 nan 0.000 0.469 203 A N 0.613 123.405 122.820 -0.046 0.000 1.872 203 A HA -0.000 4.320 4.320 0.001 0.000 0.214 203 A C 2.445 179.996 177.584 -0.055 0.000 1.187 203 A CA 1.692 53.745 52.037 0.027 0.000 0.614 203 A CB -1.203 17.802 19.000 0.009 0.000 0.826 203 A HN 0.480 nan 8.150 nan 0.000 0.442 204 G N -0.381 108.251 108.800 -0.280 0.000 2.459 204 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 204 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 204 G C 1.535 176.370 174.900 -0.108 0.000 1.183 204 G CA 1.473 46.318 45.100 -0.424 0.000 0.776 204 G HN 0.311 nan 8.290 nan 0.000 0.552 205 V N 0.180 120.094 119.914 0.001 0.000 2.244 205 V HA -0.061 4.060 4.120 0.001 0.000 0.244 205 V C 2.467 178.686 176.094 0.208 0.000 1.042 205 V CA 1.493 63.847 62.300 0.089 0.000 1.006 205 V CB -0.717 31.165 31.823 0.098 0.000 0.641 205 V HN 0.266 nan 8.190 nan 0.000 0.446 206 F N 1.523 121.497 119.950 0.041 0.000 2.307 206 F HA -0.026 4.502 4.527 0.001 0.000 0.301 206 F C 2.160 178.042 175.800 0.137 0.000 1.076 206 F CA 1.045 59.085 58.000 0.067 0.000 1.383 206 F CB -1.240 37.798 39.000 0.064 0.000 1.055 206 F HN 0.168 nan 8.300 nan 0.000 0.526 207 G N -0.237 108.840 108.800 0.462 0.000 2.637 207 G HA2 -0.156 3.804 3.960 0.001 0.000 0.215 207 G HA3 -0.156 3.804 3.960 0.001 0.000 0.215 207 G C 2.132 177.402 174.900 0.617 0.000 1.289 207 G CA 0.731 46.289 45.100 0.763 0.000 0.816 207 G HN 0.439 nan 8.290 nan 0.000 0.580 208 G N 1.195 110.303 108.800 0.513 0.000 2.661 208 G HA2 -0.143 3.817 3.960 0.001 0.000 0.224 208 G HA3 -0.143 3.817 3.960 0.001 0.000 0.224 208 G C 1.991 177.008 174.900 0.194 0.000 1.114 208 G CA 2.013 47.310 45.100 0.329 0.000 0.751 208 G HN 0.835 nan 8.290 nan 0.000 0.609 209 A N 0.269 123.146 122.820 0.095 0.000 1.855 209 A HA 0.114 4.435 4.320 0.001 0.000 0.215 209 A C 2.358 179.919 177.584 -0.040 0.000 1.191 209 A CA 1.787 53.816 52.037 -0.013 0.000 0.613 209 A CB -0.493 18.438 19.000 -0.115 0.000 0.829 209 A HN 0.622 nan 8.150 nan 0.000 0.442 210 L N -1.300 119.858 121.223 -0.109 0.000 2.131 210 L HA -0.046 4.294 4.340 0.001 0.000 0.210 210 L C 1.948 178.616 176.870 -0.337 0.000 1.092 210 L CA 1.830 56.509 54.840 -0.268 0.000 0.759 210 L CB -0.960 40.842 42.059 -0.428 0.000 0.903 210 L HN 0.333 nan 8.230 nan 0.000 0.435 211 F N -1.864 118.126 119.950 0.066 0.000 2.219 211 F HA -0.009 4.518 4.527 0.001 0.000 0.294 211 F C 2.726 178.539 175.800 0.021 0.000 1.086 211 F CA 1.124 59.146 58.000 0.037 0.000 1.330 211 F CB -1.446 37.582 39.000 0.047 0.000 1.047 211 F HN 0.085 nan 8.300 nan 0.000 0.495 212 C N 0.059 119.469 119.300 0.183 0.000 2.449 212 C HA 0.099 4.559 4.460 0.001 0.000 0.283 212 C C 2.789 177.817 174.990 0.063 0.000 1.453 212 C CA 0.960 60.038 59.018 0.100 0.000 1.779 212 C CB -1.753 26.023 27.740 0.059 0.000 1.779 212 C HN 0.445 nan 8.230 nan 0.000 0.546 213 A N -1.239 121.602 122.820 0.035 0.000 1.924 213 A HA 0.098 4.418 4.320 0.001 0.000 0.211 213 A C 1.906 179.491 177.584 0.002 0.000 1.198 213 A CA 0.958 52.998 52.037 0.004 0.000 0.657 213 A CB -0.581 18.406 19.000 -0.021 0.000 0.852 213 A HN 0.430 nan 8.150 nan 0.000 0.454 214 M N -0.435 119.168 119.600 0.005 0.000 2.084 214 M HA -0.107 4.374 4.480 0.001 0.000 0.259 214 M C 1.924 178.188 176.300 -0.060 0.000 1.072 214 M CA 2.399 57.691 55.300 -0.014 0.000 1.107 214 M CB -0.874 31.717 32.600 -0.014 0.000 1.299 214 M HN 0.650 nan 8.290 nan 0.000 0.413 215 H N -0.959 118.048 119.070 -0.106 0.000 2.355 215 H HA -0.111 4.445 4.556 0.000 0.000 0.293 215 H C 1.831 177.065 175.328 -0.156 0.000 1.060 215 H CA 2.922 58.869 56.048 -0.168 0.000 1.167 215 H CB -1.075 28.604 29.762 -0.139 0.000 1.376 215 H HN 0.462 nan 8.280 nan 0.000 0.549 216 G N -0.965 107.867 108.800 0.055 0.000 2.562 216 G HA2 -0.369 3.591 3.960 0.001 0.000 0.223 216 G HA3 -0.369 3.591 3.960 0.001 0.000 0.223 216 G C 1.938 176.773 174.900 -0.107 0.000 1.102 216 G CA 1.377 46.464 45.100 -0.022 0.000 0.742 216 G HN 0.531 nan 8.290 nan 0.000 0.587 217 S N -0.231 115.412 115.700 -0.095 0.000 2.338 217 S HA 0.018 4.488 4.470 0.001 0.000 0.218 217 S C 2.428 176.937 174.600 -0.153 0.000 1.032 217 S CA 1.083 59.229 58.200 -0.090 0.000 0.999 217 S CB -0.299 62.878 63.200 -0.038 0.000 0.905 217 S HN 0.346 nan 8.310 nan 0.000 0.439 218 L N 1.215 122.319 121.223 -0.198 0.000 1.994 218 L HA -0.067 4.273 4.340 0.001 0.000 0.208 218 L C 2.540 179.194 176.870 -0.361 0.000 1.071 218 L CA 1.174 55.863 54.840 -0.252 0.000 0.745 218 L CB -0.793 41.118 42.059 -0.247 0.000 0.892 218 L HN 0.218 nan 8.230 nan 0.000 0.431 219 V N -0.240 119.357 119.914 -0.528 0.000 2.439 219 V HA -0.330 3.791 4.120 0.001 0.000 0.253 219 V C 2.450 178.310 176.094 -0.391 0.000 1.074 219 V CA 2.379 64.265 62.300 -0.690 0.000 1.076 219 V CB -0.855 30.561 31.823 -0.678 0.000 0.664 219 V HN 0.532 nan 8.190 nan 0.000 0.461 220 T N -1.491 112.912 114.554 -0.253 0.000 2.978 220 T HA -0.073 4.277 4.350 0.001 0.000 0.262 220 T C 2.076 176.700 174.700 -0.127 0.000 1.063 220 T CA 1.379 63.389 62.100 -0.150 0.000 1.140 220 T CB -0.035 68.766 68.868 -0.111 0.000 0.886 220 T HN 0.461 nan 8.240 nan 0.000 0.470 221 S N 1.327 116.923 115.700 -0.172 0.000 2.414 221 S HA 0.050 4.520 4.470 0.001 0.000 0.227 221 S C 1.730 176.243 174.600 -0.146 0.000 1.022 221 S CA 0.385 58.475 58.200 -0.183 0.000 0.958 221 S CB 0.005 63.018 63.200 -0.312 0.000 0.797 221 S HN 0.282 nan 8.310 nan 0.000 0.493 222 S N 1.739 117.365 115.700 -0.122 0.000 2.582 222 S HA 0.362 4.832 4.470 0.001 0.000 0.249 222 S C 0.284 174.938 174.600 0.090 0.000 1.072 222 S CA -0.198 57.992 58.200 -0.017 0.000 1.115 222 S CB -0.255 62.961 63.200 0.027 0.000 0.790 222 S HN 0.309 nan 8.310 nan 0.000 0.459 223 L N 0.775 122.032 121.223 0.056 0.000 2.476 223 L HA 0.319 4.659 4.340 0.001 0.000 0.255 223 L C 0.787 177.718 176.870 0.102 0.000 1.218 223 L CA -0.300 54.600 54.840 0.100 0.000 0.819 223 L CB 0.251 42.353 42.059 0.071 0.000 1.119 223 L HN 0.223 nan 8.230 nan 0.000 0.485 224 I N 1.936 122.591 120.570 0.141 0.000 2.352 224 I HA -0.032 4.138 4.170 0.001 0.000 0.303 224 I C 1.294 177.478 176.117 0.112 0.000 1.194 224 I CA 0.173 61.550 61.300 0.128 0.000 1.518 224 I CB -0.228 37.879 38.000 0.178 0.000 1.489 224 I HN 0.625 nan 8.210 nan 0.000 0.702 225 R N 3.181 123.724 120.500 0.072 0.000 2.228 225 R HA -0.233 4.107 4.340 0.001 0.000 0.259 225 R C 0.859 177.184 176.300 0.042 0.000 1.183 225 R CA 1.640 57.770 56.100 0.050 0.000 1.002 225 R CB -0.286 30.034 30.300 0.032 0.000 0.879 225 R HN 0.641 nan 8.270 nan 0.000 0.467 226 E N -0.446 119.777 120.200 0.038 0.000 2.501 226 E HA 0.084 4.434 4.350 0.001 0.000 0.201 226 E C -0.413 176.192 176.600 0.009 0.000 1.016 226 E CA -0.063 56.350 56.400 0.021 0.000 0.920 226 E CB 0.996 30.705 29.700 0.014 0.000 1.023 226 E HN -0.002 nan 8.360 nan 0.000 0.474 227 T N 1.935 116.496 114.554 0.012 0.000 2.794 227 T HA 0.062 4.412 4.350 0.001 0.000 0.304 227 T C 0.437 175.100 174.700 -0.062 0.000 0.973 227 T CA -0.141 61.934 62.100 -0.041 0.000 0.972 227 T CB 0.659 69.474 68.868 -0.089 0.000 0.952 227 T HN 0.103 nan 8.240 nan 0.000 0.509 228 T N 1.819 116.345 114.554 -0.047 0.000 4.526 228 T HA -0.243 4.107 4.350 0.001 0.000 0.332 228 T C 0.332 175.030 174.700 -0.004 0.000 0.846 228 T CA 1.473 63.553 62.100 -0.034 0.000 1.955 228 T CB -1.171 67.664 68.868 -0.056 0.000 2.056 228 T HN 0.791 nan 8.240 nan 0.000 0.866 229 E N 1.038 121.242 120.200 0.007 0.000 2.115 229 E HA 0.381 4.731 4.350 0.001 0.000 0.282 229 E C 0.079 176.694 176.600 0.026 0.000 0.987 229 E CA -0.357 56.061 56.400 0.030 0.000 0.797 229 E CB 0.948 30.675 29.700 0.045 0.000 1.086 229 E HN 0.295 nan 8.360 nan 0.000 0.397 230 T N 3.249 117.820 114.554 0.029 0.000 2.708 230 T HA 0.205 4.555 4.350 0.001 0.000 0.256 230 T C 0.529 175.244 174.700 0.024 0.000 0.946 230 T CA -0.664 61.449 62.100 0.022 0.000 1.039 230 T CB 0.631 69.510 68.868 0.018 0.000 1.557 230 T HN 0.508 nan 8.240 nan 0.000 0.576 231 E N 0.380 120.592 120.200 0.020 0.000 2.481 231 E HA 0.139 4.489 4.350 0.001 0.000 0.198 231 E C 1.368 177.980 176.600 0.021 0.000 1.027 231 E CA 0.022 56.433 56.400 0.019 0.000 0.900 231 E CB 0.369 30.077 29.700 0.014 0.000 0.993 231 E HN 0.375 nan 8.360 nan 0.000 0.482 232 S N -0.097 115.619 115.700 0.026 0.000 2.520 232 S HA 0.373 4.843 4.470 0.001 0.000 0.219 232 S C 0.291 174.919 174.600 0.047 0.000 1.028 232 S CA 0.047 58.265 58.200 0.030 0.000 0.921 232 S CB 0.622 63.837 63.200 0.024 0.000 0.844 232 S HN 0.187 nan 8.310 nan 0.000 0.495 233 A N 0.846 123.701 122.820 0.058 0.000 2.515 233 A HA 0.829 5.149 4.320 0.001 0.000 0.296 233 A C -1.443 176.198 177.584 0.095 0.000 1.094 233 A CA -0.846 51.252 52.037 0.101 0.000 0.718 233 A CB 1.198 20.271 19.000 0.123 0.000 1.307 233 A HN 0.368 nan 8.150 nan 0.000 0.408 234 N N 0.053 118.821 118.700 0.113 0.000 2.621 234 N HA 0.477 5.217 4.740 0.001 0.000 0.271 234 N C -2.100 173.395 175.510 -0.024 0.000 1.181 234 N CA -0.016 53.063 53.050 0.049 0.000 0.805 234 N CB 1.094 39.577 38.487 -0.007 0.000 1.351 234 N HN 0.551 nan 8.380 nan 0.000 0.539 235 Y N 0.191 120.493 120.300 0.003 0.000 2.409 235 Y HA 0.639 5.189 4.550 0.000 0.000 0.343 235 Y C 1.192 177.076 175.900 -0.027 0.000 0.973 235 Y CA -0.641 57.456 58.100 -0.004 0.000 1.064 235 Y CB 1.772 40.216 38.460 -0.025 0.000 1.207 235 Y HN 0.472 nan 8.280 nan 0.000 0.452 236 G N 1.572 110.439 108.800 0.112 0.000 2.647 236 G HA2 0.090 4.051 3.960 0.001 0.000 0.271 236 G HA3 0.090 4.051 3.960 0.001 0.000 0.271 236 G C -1.199 173.723 174.900 0.037 0.000 1.300 236 G CA -0.015 45.195 45.100 0.183 0.000 0.997 236 G HN 0.479 nan 8.290 nan 0.000 0.533 237 Y N -1.064 119.269 120.300 0.056 0.000 2.545 237 Y HA 0.690 5.240 4.550 0.000 0.000 0.324 237 Y C 0.715 176.651 175.900 0.059 0.000 1.220 237 Y CA -0.842 57.286 58.100 0.048 0.000 1.290 237 Y CB 1.555 40.036 38.460 0.034 0.000 1.355 237 Y HN 0.267 nan 8.280 nan 0.000 0.516 238 K N 0.138 120.663 120.400 0.208 0.000 2.569 238 K HA 0.121 4.442 4.320 0.001 0.000 0.259 238 K C -0.237 176.476 176.600 0.187 0.000 0.932 238 K CA -0.662 55.731 56.287 0.177 0.000 0.833 238 K CB 2.006 34.582 32.500 0.127 0.000 1.340 238 K HN 0.482 nan 8.250 nan 0.000 0.429 239 F N 2.097 122.076 119.950 0.049 0.000 2.071 239 F HA -0.343 4.184 4.527 0.000 0.000 0.291 239 F C 1.890 177.705 175.800 0.025 0.000 1.070 239 F CA 2.853 60.871 58.000 0.029 0.000 1.262 239 F CB -0.322 38.683 39.000 0.010 0.000 0.983 239 F HN 0.941 nan 8.300 nan 0.000 0.493 240 G N -0.868 108.026 108.800 0.157 0.000 2.532 240 G HA2 -0.264 3.696 3.960 0.001 0.000 0.222 240 G HA3 -0.264 3.696 3.960 0.001 0.000 0.222 240 G C 0.727 175.604 174.900 -0.038 0.000 1.102 240 G CA 0.408 45.540 45.100 0.053 0.000 0.742 240 G HN 0.446 nan 8.290 nan 0.000 0.577 241 Q N 0.916 120.698 119.800 -0.030 0.000 2.324 241 Q HA 0.145 4.485 4.340 0.001 0.000 0.257 241 Q C 1.166 177.104 176.000 -0.103 0.000 1.080 241 Q CA -0.169 55.616 55.803 -0.030 0.000 0.907 241 Q CB 0.604 29.381 28.738 0.065 0.000 1.274 241 Q HN 0.751 nan 8.270 nan 0.000 0.434 242 E N 2.277 122.416 120.200 -0.103 0.000 1.983 242 E HA -0.307 4.044 4.350 0.001 0.000 0.208 242 E C 1.191 177.720 176.600 -0.117 0.000 1.006 242 E CA 1.055 57.379 56.400 -0.128 0.000 0.872 242 E CB -0.200 29.448 29.700 -0.086 0.000 0.806 242 E HN 0.514 nan 8.360 nan 0.000 0.510 243 E N 1.319 121.471 120.200 -0.079 0.000 2.444 243 E HA -0.205 4.145 4.350 0.001 0.000 0.205 243 E C -0.414 176.118 176.600 -0.114 0.000 1.054 243 E CA 0.951 57.299 56.400 -0.085 0.000 0.873 243 E CB -0.231 29.438 29.700 -0.052 0.000 0.793 243 E HN 0.255 nan 8.360 nan 0.000 0.549 244 E N -2.323 117.830 120.200 -0.078 0.000 9.227 244 E HA -0.210 4.140 4.350 0.001 0.000 0.395 244 E C 0.875 177.440 176.600 -0.059 0.000 1.429 244 E CA 1.292 57.638 56.400 -0.090 0.000 2.482 244 E CB -1.272 28.295 29.700 -0.221 0.000 1.056 244 E HN 0.258 nan 8.360 nan 0.000 0.417 245 T N -0.390 114.026 114.554 -0.229 0.000 2.777 245 T HA -0.100 4.250 4.350 0.001 0.000 0.266 245 T C 0.855 175.503 174.700 -0.086 0.000 1.040 245 T CA 2.213 64.078 62.100 -0.391 0.000 1.141 245 T CB -0.312 68.042 68.868 -0.857 0.000 0.868 245 T HN 0.395 nan 8.240 nan 0.000 0.444 246 Y N -0.473 119.764 120.300 -0.106 0.000 2.598 246 Y HA 0.676 5.227 4.550 0.000 0.000 0.340 246 Y C -0.380 175.504 175.900 -0.026 0.000 1.038 246 Y CA -1.971 56.092 58.100 -0.061 0.000 1.100 246 Y CB 0.771 39.174 38.460 -0.094 0.000 1.281 246 Y HN -0.319 nan 8.280 nan 0.000 0.488 247 N N 2.489 121.222 118.700 0.054 0.000 2.719 247 N HA 0.201 4.942 4.740 0.001 0.000 0.243 247 N C 0.728 176.323 175.510 0.142 0.000 1.104 247 N CA -0.009 53.058 53.050 0.029 0.000 0.981 247 N CB 0.123 38.638 38.487 0.047 0.000 1.290 247 N HN 0.900 nan 8.380 nan 0.000 0.513 248 I N 1.136 121.778 120.570 0.121 0.000 2.502 248 I HA -0.265 3.905 4.170 0.001 0.000 0.258 248 I C 1.752 177.986 176.117 0.195 0.000 1.172 248 I CA 0.683 62.130 61.300 0.244 0.000 1.430 248 I CB -0.086 38.024 38.000 0.184 0.000 1.086 248 I HN 0.245 nan 8.210 nan 0.000 0.440 249 V N 1.246 121.244 119.914 0.140 0.000 2.548 249 V HA -0.203 3.917 4.120 0.001 0.000 0.249 249 V C 2.798 178.981 176.094 0.149 0.000 1.055 249 V CA 1.803 64.195 62.300 0.154 0.000 1.065 249 V CB -0.772 31.113 31.823 0.102 0.000 0.681 249 V HN 0.508 nan 8.190 nan 0.000 0.462 250 A N 0.014 122.908 122.820 0.123 0.000 1.930 250 A HA -0.026 4.295 4.320 0.001 0.000 0.217 250 A C 2.392 180.056 177.584 0.133 0.000 1.175 250 A CA 1.902 54.001 52.037 0.103 0.000 0.627 250 A CB -0.592 18.447 19.000 0.065 0.000 0.815 250 A HN 0.529 nan 8.150 nan 0.000 0.443 251 A N -0.969 121.937 122.820 0.142 0.000 1.854 251 A HA -0.100 4.220 4.320 0.001 0.000 0.214 251 A C 2.048 179.786 177.584 0.257 0.000 1.192 251 A CA 1.873 53.998 52.037 0.147 0.000 0.611 251 A CB -0.914 18.112 19.000 0.042 0.000 0.832 251 A HN 0.693 nan 8.150 nan 0.000 0.442 252 H N 0.015 119.169 119.070 0.139 0.000 2.456 252 H HA -0.015 4.541 4.556 0.000 0.000 0.296 252 H C 1.949 177.380 175.328 0.172 0.000 1.079 252 H CA 1.490 57.631 56.048 0.155 0.000 1.322 252 H CB -0.478 29.356 29.762 0.120 0.000 1.388 252 H HN 0.336 nan 8.280 nan 0.000 0.538 253 G N -1.101 107.738 108.800 0.063 0.000 2.408 253 G HA2 -0.257 3.703 3.960 0.001 0.000 0.215 253 G HA3 -0.257 3.703 3.960 0.001 0.000 0.215 253 G C 1.590 176.534 174.900 0.074 0.000 1.156 253 G CA 0.571 45.664 45.100 -0.011 0.000 0.793 253 G HN 0.491 nan 8.290 nan 0.000 0.535 254 Y N 0.685 121.004 120.300 0.032 0.000 2.070 254 Y HA -0.091 4.459 4.550 0.001 0.000 0.279 254 Y C 2.354 178.300 175.900 0.077 0.000 1.134 254 Y CA 1.655 59.786 58.100 0.052 0.000 1.113 254 Y CB -0.700 37.804 38.460 0.073 0.000 0.981 254 Y HN 0.146 nan 8.280 nan 0.000 0.487 255 F N 0.689 120.642 119.950 0.004 0.000 2.126 255 F HA -0.102 4.426 4.527 0.000 0.000 0.299 255 F C 2.430 178.138 175.800 -0.153 0.000 1.096 255 F CA 1.867 59.801 58.000 -0.109 0.000 1.255 255 F CB -0.949 38.074 39.000 0.039 0.000 0.997 255 F HN 0.142 nan 8.300 nan 0.000 0.479 256 G N -0.177 108.607 108.800 -0.027 0.000 2.432 256 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 256 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 256 G C 1.725 176.526 174.900 -0.166 0.000 1.135 256 G CA 0.369 45.387 45.100 -0.137 0.000 0.767 256 G HN 0.195 nan 8.290 nan 0.000 0.550 257 R N -0.493 119.909 120.500 -0.163 0.000 2.275 257 R HA 0.194 4.534 4.340 0.001 0.000 0.199 257 R C 1.986 178.159 176.300 -0.212 0.000 0.989 257 R CA 0.028 56.041 56.100 -0.145 0.000 1.016 257 R CB -0.431 29.809 30.300 -0.101 0.000 0.918 257 R HN 0.388 nan 8.270 nan 0.000 0.473 258 L N -0.187 120.830 121.223 -0.344 0.000 2.307 258 L HA 0.172 4.513 4.340 0.001 0.000 0.211 258 L C 1.281 177.951 176.870 -0.334 0.000 1.099 258 L CA 1.372 55.984 54.840 -0.380 0.000 0.816 258 L CB 0.257 41.996 42.059 -0.533 0.000 0.952 258 L HN -0.025 nan 8.230 nan 0.000 0.455 259 I N -3.342 116.996 120.570 -0.386 0.000 3.263 259 I HA 0.239 4.409 4.170 0.001 0.000 0.285 259 I C -0.926 175.111 176.117 -0.133 0.000 0.679 259 I CA -0.535 60.565 61.300 -0.333 0.000 2.897 259 I CB 0.427 38.042 38.000 -0.642 0.000 1.538 259 I HN -0.145 nan 8.210 nan 0.000 0.520 260 F N 0.201 120.057 119.950 -0.155 0.000 2.668 260 F HA 0.408 4.935 4.527 0.001 0.000 0.309 260 F C 0.861 176.639 175.800 -0.036 0.000 1.117 260 F CA -1.164 56.789 58.000 -0.078 0.000 0.951 260 F CB 0.688 39.669 39.000 -0.033 0.000 1.323 260 F HN 0.408 nan 8.300 nan 0.000 0.451 261 Q N 0.998 120.953 119.800 0.259 0.000 2.066 261 Q HA -0.375 3.965 4.340 0.001 0.000 0.216 261 Q C 1.470 177.638 176.000 0.281 0.000 1.035 261 Q CA 2.856 58.774 55.803 0.193 0.000 0.897 261 Q CB -1.217 27.625 28.738 0.172 0.000 1.010 261 Q HN 0.823 nan 8.270 nan 0.000 0.416 262 Y N 1.628 122.097 120.300 0.281 0.000 2.081 262 Y HA -0.267 4.283 4.550 0.001 0.000 0.280 262 Y C 2.709 178.630 175.900 0.035 0.000 1.163 262 Y CA 1.702 59.916 58.100 0.189 0.000 1.135 262 Y CB -1.057 37.595 38.460 0.320 0.000 0.970 262 Y HN 0.350 nan 8.280 nan 0.000 0.498 263 A N -0.435 122.314 122.820 -0.118 0.000 1.940 263 A HA -0.244 4.076 4.320 0.001 0.000 0.221 263 A C 1.889 179.449 177.584 -0.040 0.000 1.190 263 A CA 1.685 53.465 52.037 -0.430 0.000 0.647 263 A CB -1.381 17.045 19.000 -0.957 0.000 0.821 263 A HN 0.436 nan 8.150 nan 0.000 0.457 264 S N -1.989 113.792 115.700 0.134 0.000 2.593 264 S HA 0.487 4.958 4.470 0.001 0.000 0.269 264 S C -0.591 174.159 174.600 0.251 0.000 1.334 264 S CA -0.581 57.931 58.200 0.521 0.000 1.015 264 S CB -0.020 63.472 63.200 0.486 0.000 0.912 264 S HN 0.189 nan 8.310 nan 0.000 0.541 265 F N 3.021 123.025 119.950 0.091 0.000 2.420 265 F HA 0.340 4.868 4.527 0.001 0.000 0.342 265 F C 1.334 176.941 175.800 -0.321 0.000 1.113 265 F CA -0.810 57.113 58.000 -0.128 0.000 1.059 265 F CB 1.328 40.212 39.000 -0.194 0.000 1.128 265 F HN 0.704 nan 8.300 nan 0.000 0.475 266 N N 1.723 120.251 118.700 -0.287 0.000 2.062 266 N HA -0.129 4.611 4.740 0.001 0.000 0.191 266 N C -0.119 175.253 175.510 -0.229 0.000 1.042 266 N CA 1.150 53.918 53.050 -0.469 0.000 0.845 266 N CB -0.744 37.603 38.487 -0.233 0.000 1.024 266 N HN 0.549 nan 8.380 nan 0.000 0.424 267 N N -1.840 116.825 118.700 -0.059 0.000 2.471 267 N HA 0.309 5.049 4.740 0.001 0.000 0.288 267 N C 0.151 175.704 175.510 0.071 0.000 1.220 267 N CA -0.758 52.298 53.050 0.011 0.000 0.893 267 N CB 1.217 39.716 38.487 0.020 0.000 1.256 267 N HN -0.009 nan 8.380 nan 0.000 0.534 268 S N -1.146 114.610 115.700 0.094 0.000 2.453 268 S HA -0.067 4.403 4.470 0.001 0.000 0.231 268 S C 1.584 176.293 174.600 0.182 0.000 1.005 268 S CA 0.423 58.712 58.200 0.148 0.000 0.949 268 S CB -0.402 62.931 63.200 0.222 0.000 0.774 268 S HN 0.558 nan 8.310 nan 0.000 0.510 269 R N 1.090 121.678 120.500 0.146 0.000 2.057 269 R HA 0.041 4.381 4.340 0.001 0.000 0.229 269 R C 1.984 178.410 176.300 0.210 0.000 1.136 269 R CA 1.984 58.182 56.100 0.163 0.000 0.952 269 R CB -1.180 29.184 30.300 0.106 0.000 0.848 269 R HN 0.362 nan 8.270 nan 0.000 0.430 270 S N 1.494 117.317 115.700 0.205 0.000 2.440 270 S HA -0.076 4.394 4.470 0.001 0.000 0.238 270 S C 1.973 176.697 174.600 0.206 0.000 1.010 270 S CA 1.020 59.417 58.200 0.328 0.000 0.972 270 S CB -0.137 63.307 63.200 0.405 0.000 0.774 270 S HN 0.274 nan 8.310 nan 0.000 0.501 271 L N 0.118 121.312 121.223 -0.049 0.000 1.993 271 L HA -0.064 4.276 4.340 0.001 0.000 0.206 271 L C 2.237 178.900 176.870 -0.344 0.000 1.074 271 L CA 1.474 56.026 54.840 -0.479 0.000 0.746 271 L CB -0.563 41.240 42.059 -0.427 0.000 0.896 271 L HN 0.325 nan 8.230 nan 0.000 0.435 272 H N -1.784 117.266 119.070 -0.033 0.000 2.495 272 H HA -0.164 4.392 4.556 0.000 0.000 0.287 272 H C 1.756 177.088 175.328 0.007 0.000 1.033 272 H CA 1.346 57.348 56.048 -0.078 0.000 1.307 272 H CB 0.029 29.743 29.762 -0.080 0.000 1.401 272 H HN 0.211 nan 8.280 nan 0.000 0.555 273 F N -0.231 119.782 119.950 0.106 0.000 2.186 273 F HA -0.159 4.368 4.527 0.001 0.000 0.299 273 F C 1.892 177.781 175.800 0.148 0.000 1.090 273 F CA 0.722 58.824 58.000 0.169 0.000 1.307 273 F CB -0.163 38.970 39.000 0.221 0.000 1.019 273 F HN 0.067 nan 8.300 nan 0.000 0.489 274 F N 0.855 120.883 119.950 0.130 0.000 2.113 274 F HA -0.164 4.363 4.527 0.000 0.000 0.297 274 F C 1.985 177.654 175.800 -0.219 0.000 1.103 274 F CA 1.575 59.544 58.000 -0.053 0.000 1.248 274 F CB -0.703 38.104 39.000 -0.322 0.000 0.999 274 F HN -0.129 nan 8.300 nan 0.000 0.475 275 L N -0.573 120.565 121.223 -0.142 0.000 2.129 275 L HA -0.229 4.112 4.340 0.001 0.000 0.212 275 L C 2.407 179.163 176.870 -0.189 0.000 1.087 275 L CA 1.345 56.069 54.840 -0.193 0.000 0.757 275 L CB -1.175 40.783 42.059 -0.169 0.000 0.896 275 L HN 0.198 nan 8.230 nan 0.000 0.434 276 A N -0.942 121.753 122.820 -0.208 0.000 2.238 276 A HA 0.369 4.689 4.320 0.001 0.000 0.210 276 A C 2.306 179.688 177.584 -0.336 0.000 1.179 276 A CA 0.825 52.717 52.037 -0.241 0.000 0.827 276 A CB -0.136 18.750 19.000 -0.191 0.000 0.856 276 A HN 0.322 nan 8.150 nan 0.000 0.488 277 A N -1.075 121.533 122.820 -0.353 0.000 1.887 277 A HA 0.034 4.355 4.320 0.001 0.000 0.212 277 A C 2.012 179.477 177.584 -0.197 0.000 1.198 277 A CA 0.748 52.618 52.037 -0.278 0.000 0.628 277 A CB -0.803 18.150 19.000 -0.079 0.000 0.847 277 A HN 0.739 nan 8.150 nan 0.000 0.449 278 W N 1.091 122.055 121.300 -0.561 0.000 2.329 278 W HA -0.146 4.514 4.660 0.000 0.000 0.324 278 W C -1.036 175.294 176.519 -0.315 0.000 1.222 278 W CA 2.109 59.159 57.345 -0.492 0.000 1.270 278 W CB -0.978 28.071 29.460 -0.686 0.000 1.167 278 W HN 0.242 nan 8.180 nan 0.000 0.467 279 P HA -0.210 nan 4.420 nan 0.000 0.213 279 P C 1.718 178.761 177.300 -0.429 0.000 1.170 279 P CA 2.256 65.184 63.100 -0.287 0.000 0.898 279 P CB -0.391 31.204 31.700 -0.176 0.000 0.787 280 V N -0.411 119.196 119.914 -0.512 0.000 2.282 280 V HA -0.204 3.916 4.120 0.001 0.000 0.249 280 V C 2.307 177.754 176.094 -1.078 0.000 1.057 280 V CA 1.914 63.699 62.300 -0.859 0.000 1.032 280 V CB -1.376 29.908 31.823 -0.898 0.000 0.645 280 V HN -0.032 nan 8.190 nan 0.000 0.447 281 V N 0.638 120.129 119.914 -0.706 0.000 3.510 281 V HA 0.033 4.153 4.120 0.001 0.000 0.270 281 V C 2.200 178.030 176.094 -0.442 0.000 1.201 281 V CA 1.417 63.450 62.300 -0.445 0.000 1.166 281 V CB -0.549 31.138 31.823 -0.227 0.000 0.825 281 V HN 0.602 nan 8.190 nan 0.000 0.484 282 G N -0.172 108.349 108.800 -0.465 0.000 2.437 282 G HA2 -0.087 3.873 3.960 0.001 0.000 0.212 282 G HA3 -0.087 3.873 3.960 0.001 0.000 0.212 282 G C 1.467 176.263 174.900 -0.174 0.000 1.174 282 G CA 0.958 45.845 45.100 -0.355 0.000 0.811 282 G HN 0.373 nan 8.290 nan 0.000 0.537 283 V N -0.309 119.471 119.914 -0.223 0.000 2.667 283 V HA -0.062 4.058 4.120 0.001 0.000 0.252 283 V C 2.265 178.374 176.094 0.026 0.000 1.065 283 V CA 0.775 63.004 62.300 -0.119 0.000 1.083 283 V CB -0.765 30.952 31.823 -0.177 0.000 0.692 283 V HN 0.526 nan 8.190 nan 0.000 0.468 284 W N -0.107 121.055 121.300 -0.229 0.000 2.301 284 W HA -0.278 4.383 4.660 0.001 0.000 0.325 284 W C 2.460 178.890 176.519 -0.147 0.000 1.250 284 W CA 1.354 58.550 57.345 -0.249 0.000 1.261 284 W CB -0.515 28.696 29.460 -0.415 0.000 1.157 284 W HN 0.184 nan 8.180 nan 0.000 0.473 285 F N 0.123 120.072 119.950 -0.002 0.000 2.095 285 F HA -0.294 4.233 4.527 0.000 0.000 0.298 285 F C 2.497 178.166 175.800 -0.218 0.000 1.104 285 F CA 1.375 59.215 58.000 -0.268 0.000 1.232 285 F CB -0.864 38.020 39.000 -0.194 0.000 0.987 285 F HN -0.164 nan 8.300 nan 0.000 0.475 286 T N 0.132 114.766 114.554 0.132 0.000 2.652 286 T HA -0.246 4.104 4.350 0.001 0.000 0.267 286 T C 2.106 176.843 174.700 0.062 0.000 1.039 286 T CA 1.251 63.399 62.100 0.079 0.000 1.153 286 T CB -0.743 68.128 68.868 0.005 0.000 0.863 286 T HN 0.336 nan 8.240 nan 0.000 0.428 287 A N 0.982 123.838 122.820 0.060 0.000 2.032 287 A HA -0.020 4.301 4.320 0.001 0.000 0.221 287 A C 2.311 179.935 177.584 0.066 0.000 1.165 287 A CA 1.175 53.254 52.037 0.069 0.000 0.645 287 A CB -0.829 18.220 19.000 0.082 0.000 0.807 287 A HN 0.490 nan 8.150 nan 0.000 0.453 288 L N -1.388 119.845 121.223 0.018 0.000 2.049 288 L HA -0.021 4.319 4.340 0.001 0.000 0.203 288 L C 2.902 179.801 176.870 0.048 0.000 1.074 288 L CA 0.898 55.721 54.840 -0.028 0.000 0.749 288 L CB -1.194 40.727 42.059 -0.231 0.000 0.907 288 L HN 0.475 nan 8.230 nan 0.000 0.439 289 G N 1.275 110.104 108.800 0.048 0.000 2.703 289 G HA2 -0.347 3.614 3.960 0.001 0.000 0.222 289 G HA3 -0.347 3.614 3.960 0.001 0.000 0.222 289 G C 1.492 176.430 174.900 0.064 0.000 1.183 289 G CA 1.564 46.716 45.100 0.086 0.000 0.775 289 G HN 0.319 nan 8.290 nan 0.000 0.615 290 I N 0.354 120.993 120.570 0.114 0.000 2.127 290 I HA -0.193 3.977 4.170 0.001 0.000 0.241 290 I C 2.955 179.240 176.117 0.279 0.000 1.075 290 I CA 1.535 62.952 61.300 0.194 0.000 1.334 290 I CB -0.531 37.539 38.000 0.117 0.000 1.040 290 I HN 0.292 nan 8.210 nan 0.000 0.405 291 S N -0.143 115.712 115.700 0.259 0.000 2.440 291 S HA -0.182 4.288 4.470 0.001 0.000 0.238 291 S C 1.954 176.831 174.600 0.463 0.000 1.010 291 S CA 2.061 60.479 58.200 0.363 0.000 0.972 291 S CB -0.346 63.021 63.200 0.279 0.000 0.774 291 S HN 0.445 nan 8.310 nan 0.000 0.501 292 T N 1.392 116.132 114.554 0.309 0.000 3.014 292 T HA 0.204 4.554 4.350 0.001 0.000 0.263 292 T C 1.355 176.229 174.700 0.290 0.000 1.078 292 T CA 0.818 63.087 62.100 0.282 0.000 1.135 292 T CB -0.120 68.925 68.868 0.294 0.000 0.895 292 T HN 0.446 nan 8.240 nan 0.000 0.480 293 M N 0.470 120.193 119.600 0.206 0.000 2.494 293 M HA 0.358 4.839 4.480 0.001 0.000 0.232 293 M C 2.132 178.394 176.300 -0.063 0.000 1.137 293 M CA -0.110 55.173 55.300 -0.029 0.000 1.012 293 M CB 0.171 32.650 32.600 -0.201 0.000 1.567 293 M HN 0.148 nan 8.290 nan 0.000 0.486 294 A N -0.043 122.923 122.820 0.243 0.000 2.072 294 A HA 0.095 4.415 4.320 0.001 0.000 0.216 294 A C 0.887 178.307 177.584 -0.274 0.000 1.156 294 A CA 0.806 52.873 52.037 0.051 0.000 0.701 294 A CB -0.235 18.773 19.000 0.013 0.000 0.816 294 A HN 0.486 nan 8.150 nan 0.000 0.458 295 F N -0.222 119.736 119.950 0.014 0.000 2.855 295 F HA 0.311 4.838 4.527 0.001 0.000 0.317 295 F C 0.186 175.990 175.800 0.006 0.000 1.169 295 F CA -1.074 56.928 58.000 0.004 0.000 1.299 295 F CB -1.195 37.818 39.000 0.021 0.000 0.962 295 F HN 0.208 nan 8.300 nan 0.000 0.506 296 N N 1.628 120.419 118.700 0.152 0.000 2.681 296 N HA -0.212 4.529 4.740 0.001 0.000 0.259 296 N C -0.764 174.804 175.510 0.097 0.000 1.066 296 N CA 0.029 53.148 53.050 0.114 0.000 0.717 296 N CB -0.790 37.756 38.487 0.098 0.000 0.885 296 N HN 0.252 nan 8.380 nan 0.000 0.547 297 L N 1.199 122.478 121.223 0.093 0.000 2.678 297 L HA 0.341 4.681 4.340 0.001 0.000 0.250 297 L C -0.383 176.533 176.870 0.078 0.000 1.455 297 L CA -0.645 54.235 54.840 0.067 0.000 0.823 297 L CB 0.278 42.381 42.059 0.073 0.000 1.107 297 L HN 0.133 nan 8.230 nan 0.000 0.514 298 N N 0.541 119.280 118.700 0.065 0.000 2.340 298 N HA 0.162 4.902 4.740 0.001 0.000 0.236 298 N C 0.732 176.260 175.510 0.029 0.000 1.296 298 N CA 0.489 53.593 53.050 0.091 0.000 0.896 298 N CB 0.434 38.980 38.487 0.098 0.000 1.127 298 N HN 0.483 nan 8.380 nan 0.000 0.442 299 G N -0.284 108.574 108.800 0.097 0.000 2.744 299 G HA2 0.146 4.106 3.960 0.001 0.000 0.257 299 G HA3 0.146 4.106 3.960 0.001 0.000 0.257 299 G C 0.067 174.928 174.900 -0.064 0.000 1.244 299 G CA -0.538 44.502 45.100 -0.099 0.000 0.916 299 G HN 0.427 nan 8.290 nan 0.000 0.564 300 F N -0.122 119.816 119.950 -0.021 0.000 2.646 300 F HA 0.119 4.647 4.527 0.000 0.000 0.313 300 F C 1.165 176.986 175.800 0.035 0.000 1.256 300 F CA 1.262 59.284 58.000 0.036 0.000 1.354 300 F CB 0.479 39.718 39.000 0.398 0.000 1.159 300 F HN 0.682 nan 8.300 nan 0.000 0.589 301 N N -0.460 118.324 118.700 0.140 0.000 3.547 301 N HA 0.143 4.883 4.740 0.001 0.000 0.203 301 N C -1.873 173.540 175.510 -0.161 0.000 1.410 301 N CA -0.599 52.498 53.050 0.079 0.000 0.811 301 N CB -0.548 37.952 38.487 0.021 0.000 1.665 301 N HN 0.191 nan 8.380 nan 0.000 0.686 302 F N 1.610 121.586 119.950 0.044 0.000 2.467 302 F HA 0.445 4.973 4.527 0.000 0.000 0.349 302 F C 1.169 177.010 175.800 0.068 0.000 1.182 302 F CA -1.036 56.977 58.000 0.022 0.000 1.279 302 F CB 0.274 39.264 39.000 -0.017 0.000 1.626 302 F HN 0.498 nan 8.300 nan 0.000 0.596 303 N N 0.308 119.106 118.700 0.162 0.000 2.409 303 N HA -0.074 4.666 4.740 0.001 0.000 0.179 303 N C -0.134 175.655 175.510 0.464 0.000 1.032 303 N CA 0.824 54.021 53.050 0.245 0.000 0.898 303 N CB 0.038 38.610 38.487 0.142 0.000 0.971 303 N HN 0.399 nan 8.380 nan 0.000 0.441 304 H N -1.199 117.895 119.070 0.039 0.000 2.856 304 H HA 0.425 4.981 4.556 0.000 0.000 0.355 304 H C -0.996 174.352 175.328 0.035 0.000 1.079 304 H CA -0.651 55.414 56.048 0.028 0.000 1.240 304 H CB 1.698 31.464 29.762 0.007 0.000 1.701 304 H HN -0.243 nan 8.280 nan 0.000 0.527 305 S N 1.808 117.547 115.700 0.066 0.000 2.594 305 S HA 0.541 5.011 4.470 0.001 0.000 0.296 305 S C -0.767 173.833 174.600 -0.000 0.000 1.124 305 S CA -0.581 57.642 58.200 0.040 0.000 1.011 305 S CB 1.859 65.073 63.200 0.023 0.000 1.016 305 S HN 0.355 nan 8.310 nan 0.000 0.485 306 V N 3.889 123.811 119.914 0.013 0.000 3.204 306 V HA 0.654 4.774 4.120 0.001 0.000 0.316 306 V C -1.304 174.787 176.094 -0.006 0.000 1.160 306 V CA -0.964 61.335 62.300 -0.000 0.000 1.044 306 V CB 1.935 33.771 31.823 0.021 0.000 1.136 306 V HN 0.859 nan 8.190 nan 0.000 0.455 307 I N 2.260 122.824 120.570 -0.009 0.000 2.778 307 I HA 0.318 4.488 4.170 0.001 0.000 0.285 307 I C 0.406 176.521 176.117 -0.005 0.000 1.236 307 I CA -0.306 60.988 61.300 -0.010 0.000 1.089 307 I CB 0.832 38.823 38.000 -0.016 0.000 1.601 307 I HN 0.545 nan 8.210 nan 0.000 0.573 308 D N 3.169 123.569 120.400 0.000 0.000 2.347 308 D HA -0.286 4.354 4.640 0.001 0.000 0.208 308 D C 2.200 178.499 176.300 -0.001 0.000 0.994 308 D CA 1.573 55.574 54.000 0.002 0.000 0.924 308 D CB 0.208 41.010 40.800 0.003 0.000 0.892 308 D HN 0.645 nan 8.370 nan 0.000 0.471 309 A N 0.440 123.257 122.820 -0.004 0.000 1.882 309 A HA -0.332 3.989 4.320 0.001 0.000 0.220 309 A C 2.081 179.663 177.584 -0.004 0.000 1.253 309 A CA 2.491 54.525 52.037 -0.005 0.000 0.664 309 A CB -0.433 18.562 19.000 -0.007 0.000 0.838 309 A HN 0.310 nan 8.150 nan 0.000 0.460 310 K N -3.462 116.936 120.400 -0.005 0.000 2.412 310 K HA 0.327 4.647 4.320 0.001 0.000 0.202 310 K C 0.828 177.428 176.600 -0.000 0.000 1.102 310 K CA 0.881 57.166 56.287 -0.003 0.000 1.027 310 K CB 0.506 33.003 32.500 -0.006 0.000 0.931 310 K HN 0.986 nan 8.250 nan 0.000 0.557 311 G N 1.360 110.160 108.800 -0.000 0.000 2.159 311 G HA2 -0.208 3.752 3.960 0.001 0.000 0.227 311 G HA3 -0.208 3.752 3.960 0.001 0.000 0.227 311 G C -0.630 174.271 174.900 0.002 0.000 0.986 311 G CA -0.244 44.860 45.100 0.006 0.000 0.651 311 G HN 0.297 nan 8.290 nan 0.000 0.523 312 N N 0.730 119.424 118.700 -0.009 0.000 2.301 312 N HA 0.161 4.902 4.740 0.001 0.000 0.267 312 N C 0.715 176.203 175.510 -0.036 0.000 1.304 312 N CA 0.682 53.720 53.050 -0.021 0.000 0.851 312 N CB 1.252 39.724 38.487 -0.025 0.000 1.070 312 N HN 0.206 nan 8.380 nan 0.000 0.483 313 V N 4.635 124.516 119.914 -0.056 0.000 2.555 313 V HA 0.196 4.317 4.120 0.001 0.000 0.286 313 V C 0.879 176.894 176.094 -0.132 0.000 1.044 313 V CA -0.248 61.980 62.300 -0.120 0.000 1.026 313 V CB 0.486 32.182 31.823 -0.210 0.000 0.981 313 V HN 0.410 nan 8.190 nan 0.000 0.480 314 I N 4.565 125.056 120.570 -0.132 0.000 2.354 314 I HA 0.338 4.509 4.170 0.001 0.000 0.292 314 I C 0.084 176.119 176.117 -0.137 0.000 0.989 314 I CA -0.328 60.904 61.300 -0.113 0.000 1.188 314 I CB 1.207 39.159 38.000 -0.080 0.000 1.342 314 I HN 0.619 nan 8.210 nan 0.000 0.457 315 N N 4.201 122.821 118.700 -0.135 0.000 2.430 315 N HA 0.241 4.981 4.740 0.001 0.000 0.265 315 N C -0.352 175.092 175.510 -0.111 0.000 1.100 315 N CA -0.415 52.560 53.050 -0.125 0.000 0.961 315 N CB 0.834 39.249 38.487 -0.120 0.000 1.075 315 N HN 0.604 nan 8.380 nan 0.000 0.478 316 T N -1.621 112.903 114.554 -0.050 0.000 2.882 316 T HA 0.107 4.457 4.350 0.001 0.000 0.287 316 T C 0.916 175.655 174.700 0.066 0.000 0.992 316 T CA -0.814 61.282 62.100 -0.006 0.000 1.076 316 T CB 0.810 69.706 68.868 0.046 0.000 0.961 316 T HN 0.618 nan 8.240 nan 0.000 0.490 317 W N 1.576 122.870 121.300 -0.011 0.000 2.231 317 W HA -0.320 4.340 4.660 0.000 0.000 0.315 317 W C 2.538 179.062 176.519 0.008 0.000 1.283 317 W CA 1.275 58.617 57.345 -0.005 0.000 1.303 317 W CB -0.293 29.159 29.460 -0.014 0.000 1.124 317 W HN 0.926 nan 8.180 nan 0.000 0.516 318 A N -0.689 122.292 122.820 0.268 0.000 2.121 318 A HA -0.193 4.127 4.320 0.001 0.000 0.218 318 A C 1.550 179.239 177.584 0.174 0.000 1.154 318 A CA 1.901 54.057 52.037 0.199 0.000 0.679 318 A CB -0.574 18.534 19.000 0.180 0.000 0.795 318 A HN 0.246 nan 8.150 nan 0.000 0.458 319 D N -0.107 120.379 120.400 0.144 0.000 2.194 319 D HA -0.012 4.628 4.640 0.001 0.000 0.204 319 D C 1.637 178.001 176.300 0.106 0.000 0.964 319 D CA 0.770 54.834 54.000 0.107 0.000 0.846 319 D CB -0.153 40.676 40.800 0.049 0.000 0.962 319 D HN 0.500 nan 8.370 nan 0.000 0.490 320 I N 0.859 121.510 120.570 0.135 0.000 3.176 320 I HA -0.098 4.072 4.170 0.001 0.000 0.275 320 I C 2.030 178.242 176.117 0.159 0.000 1.298 320 I CA 0.289 61.676 61.300 0.145 0.000 1.445 320 I CB 0.113 38.234 38.000 0.202 0.000 1.075 320 I HN -0.038 nan 8.210 nan 0.000 0.482 321 I N 0.371 121.036 120.570 0.159 0.000 2.585 321 I HA -0.172 3.999 4.170 0.001 0.000 0.254 321 I C 2.198 178.369 176.117 0.090 0.000 1.129 321 I CA 0.699 62.070 61.300 0.118 0.000 1.455 321 I CB -0.304 37.763 38.000 0.111 0.000 1.111 321 I HN 0.273 nan 8.210 nan 0.000 0.433 322 N N 1.267 120.025 118.700 0.096 0.000 2.457 322 N HA -0.142 4.598 4.740 0.001 0.000 0.180 322 N C 1.867 177.416 175.510 0.065 0.000 1.050 322 N CA 0.734 53.831 53.050 0.078 0.000 0.906 322 N CB 0.118 38.659 38.487 0.089 0.000 0.968 322 N HN 0.123 nan 8.380 nan 0.000 0.445 323 R N 0.537 121.079 120.500 0.070 0.000 2.115 323 R HA 0.150 4.490 4.340 0.001 0.000 0.226 323 R C 1.893 178.224 176.300 0.052 0.000 1.100 323 R CA 1.317 57.452 56.100 0.058 0.000 0.980 323 R CB -0.391 29.944 30.300 0.058 0.000 0.875 323 R HN 0.190 nan 8.270 nan 0.000 0.445 324 A N 0.118 122.972 122.820 0.057 0.000 1.878 324 A HA -0.031 4.289 4.320 0.001 0.000 0.213 324 A C 1.665 179.272 177.584 0.037 0.000 1.192 324 A CA 1.211 53.277 52.037 0.048 0.000 0.619 324 A CB -0.533 18.498 19.000 0.051 0.000 0.837 324 A HN 0.501 nan 8.150 nan 0.000 0.446 325 N N -0.255 118.465 118.700 0.034 0.000 2.258 325 N HA -0.188 4.552 4.740 0.001 0.000 0.187 325 N C 1.497 177.018 175.510 0.019 0.000 1.012 325 N CA 1.124 54.184 53.050 0.017 0.000 0.870 325 N CB -0.183 38.313 38.487 0.015 0.000 0.977 325 N HN 0.314 nan 8.380 nan 0.000 0.434 326 L N 1.067 122.309 121.223 0.031 0.000 1.993 326 L HA 0.057 4.397 4.340 0.001 0.000 0.206 326 L C 2.496 179.391 176.870 0.040 0.000 1.074 326 L CA 1.550 56.411 54.840 0.035 0.000 0.746 326 L CB -1.335 40.747 42.059 0.038 0.000 0.896 326 L HN 0.073 nan 8.230 nan 0.000 0.435 327 G N -0.553 108.271 108.800 0.039 0.000 2.505 327 G HA2 -0.362 3.598 3.960 0.001 0.000 0.220 327 G HA3 -0.362 3.598 3.960 0.001 0.000 0.220 327 G C 1.496 176.425 174.900 0.049 0.000 1.145 327 G CA 1.568 46.692 45.100 0.040 0.000 0.761 327 G HN 0.434 nan 8.290 nan 0.000 0.571 328 M N -0.141 119.489 119.600 0.049 0.000 2.200 328 M HA 0.100 4.581 4.480 0.001 0.000 0.265 328 M C 2.303 178.669 176.300 0.111 0.000 1.066 328 M CA 1.341 56.678 55.300 0.061 0.000 1.127 328 M CB -0.322 32.299 32.600 0.035 0.000 1.379 328 M HN 0.295 nan 8.290 nan 0.000 0.420 329 E N 0.983 121.243 120.200 0.100 0.000 2.049 329 E HA -0.207 4.143 4.350 0.001 0.000 0.198 329 E C 1.942 178.696 176.600 0.257 0.000 1.007 329 E CA 1.935 58.453 56.400 0.196 0.000 0.809 329 E CB -0.026 29.728 29.700 0.090 0.000 0.749 329 E HN 0.292 nan 8.360 nan 0.000 0.450 330 V N 0.927 120.915 119.914 0.124 0.000 2.313 330 V HA -0.295 3.825 4.120 0.001 0.000 0.253 330 V C 2.246 178.378 176.094 0.063 0.000 1.070 330 V CA 2.197 64.545 62.300 0.080 0.000 1.057 330 V CB -0.406 31.447 31.823 0.051 0.000 0.653 330 V HN 0.410 nan 8.190 nan 0.000 0.450 331 M N -0.764 118.881 119.600 0.074 0.000 2.404 331 M HA 0.171 4.651 4.480 0.001 0.000 0.271 331 M C 0.591 176.919 176.300 0.047 0.000 1.128 331 M CA -0.044 55.276 55.300 0.034 0.000 0.982 331 M CB 0.076 32.693 32.600 0.028 0.000 1.445 331 M HN 0.554 nan 8.290 nan 0.000 0.495 332 H N 0.646 119.733 119.070 0.028 0.000 2.722 332 H HA 0.194 4.750 4.556 0.000 0.000 0.328 332 H C -0.628 174.691 175.328 -0.015 0.000 1.067 332 H CA 0.485 56.545 56.048 0.019 0.000 1.447 332 H CB 0.463 30.248 29.762 0.039 0.000 1.469 332 H HN 0.302 nan 8.280 nan 0.000 0.544 333 E N 1.581 121.750 120.200 -0.052 0.000 2.271 333 E HA -0.237 4.114 4.350 0.001 0.000 0.223 333 E C 0.094 176.443 176.600 -0.418 0.000 1.223 333 E CA 0.502 56.768 56.400 -0.223 0.000 0.704 333 E CB -0.612 28.950 29.700 -0.232 0.000 1.194 333 E HN 0.858 nan 8.360 nan 0.000 0.375 334 R N 1.627 121.978 120.500 -0.249 0.000 2.829 334 R HA -0.125 4.215 4.340 0.001 0.000 0.267 334 R C 0.598 176.735 176.300 -0.272 0.000 0.985 334 R CA 0.949 56.914 56.100 -0.225 0.000 1.128 334 R CB -0.192 30.035 30.300 -0.122 0.000 1.010 334 R HN 0.518 nan 8.270 nan 0.000 0.449 335 N N -0.565 118.001 118.700 -0.224 0.000 2.696 335 N HA -0.303 4.438 4.740 0.001 0.000 0.254 335 N C -0.076 175.296 175.510 -0.229 0.000 0.988 335 N CA 0.571 53.506 53.050 -0.192 0.000 0.775 335 N CB -0.593 37.820 38.487 -0.125 0.000 0.933 335 N HN 0.730 nan 8.380 nan 0.000 0.539 336 A N -0.706 121.894 122.820 -0.368 0.000 2.551 336 A HA 0.178 4.498 4.320 0.001 0.000 0.252 336 A C -0.196 177.264 177.584 -0.207 0.000 1.199 336 A CA -0.361 51.504 52.037 -0.287 0.000 0.972 336 A CB 0.271 19.096 19.000 -0.292 0.000 1.153 336 A HN 0.667 nan 8.150 nan 0.000 0.559 337 H N -0.003 118.974 119.070 -0.156 0.000 2.476 337 H HA 0.378 4.935 4.556 0.001 0.000 0.328 337 H C 0.146 175.345 175.328 -0.215 0.000 1.073 337 H CA -0.942 55.005 56.048 -0.169 0.000 1.229 337 H CB 1.191 30.868 29.762 -0.142 0.000 1.432 337 H HN 0.171 nan 8.280 nan 0.000 0.477 338 N N 2.470 121.024 118.700 -0.243 0.000 2.348 338 N HA 0.044 4.784 4.740 0.001 0.000 0.183 338 N C -0.475 174.794 175.510 -0.401 0.000 1.094 338 N CA 0.398 53.180 53.050 -0.447 0.000 0.885 338 N CB 0.985 39.004 38.487 -0.780 0.000 1.065 338 N HN 0.370 nan 8.380 nan 0.000 0.472 339 F N 1.564 121.519 119.950 0.009 0.000 2.483 339 F HA 0.355 4.882 4.527 0.001 0.000 0.329 339 F C -0.719 175.060 175.800 -0.035 0.000 1.064 339 F CA -1.919 56.072 58.000 -0.015 0.000 0.986 339 F CB 1.154 40.141 39.000 -0.023 0.000 1.218 339 F HN -0.162 nan 8.300 nan 0.000 0.484 340 P HA -0.125 nan 4.420 nan 0.000 0.215 340 P C -0.062 177.245 177.300 0.011 0.000 1.153 340 P CA 1.471 64.609 63.100 0.063 0.000 0.853 340 P CB 0.732 32.460 31.700 0.047 0.000 0.788 341 L N 1.023 122.250 121.223 0.008 0.000 2.333 341 L HA 0.282 4.623 4.340 0.001 0.000 0.280 341 L C 0.416 177.250 176.870 -0.060 0.000 1.004 341 L CA -1.016 53.803 54.840 -0.035 0.000 0.820 341 L CB 1.990 44.033 42.059 -0.027 0.000 1.247 341 L HN 0.041 nan 8.230 nan 0.000 0.416 342 D N 4.683 125.009 120.400 -0.123 0.000 2.414 342 D HA 0.077 4.717 4.640 0.001 0.000 0.242 342 D C -0.100 176.161 176.300 -0.066 0.000 1.129 342 D CA -0.004 53.910 54.000 -0.143 0.000 0.885 342 D CB 1.524 42.221 40.800 -0.171 0.000 1.198 342 D HN 0.481 nan 8.370 nan 0.000 0.437 343 L N 2.000 123.198 121.223 -0.042 0.000 3.289 343 L HA 0.484 4.824 4.340 0.001 0.000 0.291 343 L C 0.206 177.059 176.870 -0.028 0.000 1.279 343 L CA -0.244 54.578 54.840 -0.029 0.000 1.025 343 L CB 0.153 42.202 42.059 -0.017 0.000 1.413 343 L HN 0.580 nan 8.230 nan 0.000 0.593 344 A N 0.000 122.799 122.820 -0.035 0.000 2.254 344 A HA 0.000 4.320 4.320 0.001 0.000 0.244 344 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 344 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486