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 1fwx_1_A DATA FIRST_RESID 8 DATA SEQUENCE ADGSVAPGQL DDYYGFWSSG QSGEMRILGI PSMRELMRVP VFNRCSATGW DATA SEQUENCE GQTNESVRIH ERTMSHDNGD LHHVHMSFTE GKYDGRFLFM NDKANTRVAR DATA SEQUENCE VRCDVMKCDA ILEIPNAKGI HGLRPQKWPR SNYVFCNGED ETPLVNDGTN DATA SEQUENCE MEDVAYVNVF TAVDADKWEV AWQVLVSGNL DNCDADYEGK WAFSTSYNSE DATA SEQUENCE KGMTLPEMTA AEMDHIVVFN IAEIEKAIAA GDYQELNGVX XKVVDGRKES DATA SEQUENCE LFTRYIPIAN NPHGCNMAPD KKHLCVAGKL SPTVTVLDVT RFDAVFYENA DATA SEQUENCE XPRSAVVAEP ELGLGPLHTA FDGRGNAYTS LFLDSQVVKW NIEDAIRAYA DATA SEQUENCE GEKVDPIKDK LDVHYQPGHL KTVMGETLDA TNDWLVCLSK FSKDRFLNVG DATA SEQUENCE PLKPENDQLI DISGDKMVLV HDGPTFAEPH DAIAVHPSIL SDIKSVWDRN DATA SEQUENCE DPMWAETRAQ AEADGVDIDN EEVIRDGNKV RVYMSSVAPS FSIESFTVKE DATA SEQUENCE GDEVTVIVTN LDEIDDLTHG FTMGNYGVAM EIGPQMTSSV TFVAANPGVY DATA SEQUENCE WYYCQWFCHA LHMEMRGRML VEPKXXXXXX XXXXXXXXXX XXWTXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXASXXXXXX XXXXXXXXXX XXXXXXXXXX XXNXXXXXXX XXDXXXXXXX DATA SEQUENCE XXERTKKFLA ANGKRI 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.701 177.584 0.196 0.000 1.274 8 A CA 0.000 52.155 52.037 0.197 0.000 0.836 8 A CB 0.000 19.103 19.000 0.172 0.000 0.831 9 D N -0.701 119.804 120.400 0.175 0.000 4.018 9 D HA -0.228 4.417 4.640 0.008 0.000 0.207 9 D C 1.638 177.966 176.300 0.046 0.000 1.219 9 D CA 3.782 57.857 54.000 0.125 0.000 2.366 9 D CB -1.329 39.522 40.800 0.086 0.000 1.202 9 D HN 2.105 nan 8.370 nan 0.000 0.414 10 G N -0.984 107.841 108.800 0.041 0.000 2.157 10 G HA2 -0.244 3.720 3.960 0.008 0.000 0.248 10 G HA3 -0.244 3.720 3.960 0.008 0.000 0.248 10 G C 0.191 174.988 174.900 -0.172 0.000 0.979 10 G CA 0.857 45.858 45.100 -0.165 0.000 0.650 10 G HN 0.759 nan 8.290 nan 0.000 0.529 11 S N -0.430 115.226 115.700 -0.074 0.000 2.549 11 S HA 0.448 4.923 4.470 0.008 0.000 0.283 11 S C 0.503 175.063 174.600 -0.068 0.000 1.320 11 S CA 0.015 58.169 58.200 -0.077 0.000 1.058 11 S CB 1.819 65.006 63.200 -0.021 0.000 0.882 11 S HN 0.706 nan 8.310 nan 0.000 0.498 12 V N 3.403 123.261 119.914 -0.094 0.000 2.357 12 V HA 0.548 4.673 4.120 0.008 0.000 0.284 12 V C 0.509 176.562 176.094 -0.070 0.000 1.018 12 V CA -0.873 61.376 62.300 -0.086 0.000 0.841 12 V CB 1.002 32.752 31.823 -0.121 0.000 0.991 12 V HN 1.008 nan 8.190 nan 0.000 0.437 13 A N 7.289 130.079 122.820 -0.051 0.000 2.366 13 A HA 0.633 4.957 4.320 0.008 0.000 0.249 13 A C -2.352 175.202 177.584 -0.050 0.000 1.084 13 A CA -1.181 50.831 52.037 -0.042 0.000 0.794 13 A CB -0.240 18.742 19.000 -0.030 0.000 1.034 13 A HN 0.674 nan 8.150 nan 0.000 0.491 14 P HA 0.254 nan 4.420 nan 0.000 0.262 14 P C 0.992 178.265 177.300 -0.045 0.000 1.182 14 P CA 1.987 65.059 63.100 -0.047 0.000 0.761 14 P CB 0.585 32.262 31.700 -0.039 0.000 0.795 15 G N 1.268 110.037 108.800 -0.050 0.000 2.241 15 G HA2 -0.192 3.773 3.960 0.008 0.000 0.244 15 G HA3 -0.192 3.773 3.960 0.008 0.000 0.244 15 G C 0.131 174.999 174.900 -0.053 0.000 0.998 15 G CA -0.333 44.738 45.100 -0.047 0.000 0.621 15 G HN 0.523 nan 8.290 nan 0.000 0.519 16 Q N 0.041 119.805 119.800 -0.060 0.000 2.214 16 Q HA 0.745 5.090 4.340 0.008 0.000 0.251 16 Q C 0.457 176.402 176.000 -0.092 0.000 0.936 16 Q CA -0.316 55.446 55.803 -0.068 0.000 0.894 16 Q CB 1.697 30.398 28.738 -0.061 0.000 1.252 16 Q HN 0.486 nan 8.270 nan 0.000 0.448 17 L N 0.707 121.866 121.223 -0.108 0.000 2.334 17 L HA 0.398 4.743 4.340 0.008 0.000 0.272 17 L C 0.425 177.189 176.870 -0.176 0.000 1.020 17 L CA -0.891 53.861 54.840 -0.147 0.000 0.812 17 L CB 1.148 43.115 42.059 -0.154 0.000 1.264 17 L HN 0.409 nan 8.230 nan 0.000 0.439 18 D N 0.720 120.986 120.400 -0.223 0.000 2.368 18 D HA -0.028 4.617 4.640 0.008 0.000 0.240 18 D C -0.022 176.112 176.300 -0.276 0.000 1.169 18 D CA 0.029 53.885 54.000 -0.239 0.000 0.906 18 D CB 1.395 42.028 40.800 -0.279 0.000 1.187 18 D HN 0.538 nan 8.370 nan 0.000 0.435 19 D N -0.037 120.201 120.400 -0.270 0.000 2.305 19 D HA -0.022 4.623 4.640 0.008 0.000 0.206 19 D C -0.084 175.779 176.300 -0.728 0.000 0.974 19 D CA 1.010 54.721 54.000 -0.481 0.000 0.871 19 D CB 0.450 40.974 40.800 -0.461 0.000 0.947 19 D HN 0.392 nan 8.370 nan 0.000 0.516 20 Y N -1.458 118.745 120.300 -0.162 0.000 2.588 20 Y HA 0.329 4.883 4.550 0.008 0.000 0.343 20 Y C -0.741 175.052 175.900 -0.179 0.000 1.065 20 Y CA -1.287 56.753 58.100 -0.101 0.000 1.038 20 Y CB 0.947 39.427 38.460 0.032 0.000 1.297 20 Y HN -0.277 nan 8.280 nan 0.000 0.467 21 Y N 0.596 120.917 120.300 0.036 0.000 2.304 21 Y HA 0.562 5.117 4.550 0.008 0.000 0.328 21 Y C 0.699 176.428 175.900 -0.286 0.000 1.123 21 Y CA -0.432 57.539 58.100 -0.215 0.000 1.218 21 Y CB 1.408 39.702 38.460 -0.275 0.000 1.207 21 Y HN 0.686 nan 8.280 nan 0.000 0.495 22 G N 3.041 111.690 108.800 -0.253 0.000 2.470 22 G HA2 0.569 4.533 3.960 0.008 0.000 0.320 22 G HA3 0.569 4.533 3.960 0.008 0.000 0.320 22 G C -1.747 172.986 174.900 -0.278 0.000 1.245 22 G CA -0.482 44.592 45.100 -0.044 0.000 0.935 22 G HN 0.375 nan 8.290 nan 0.000 0.476 23 F N 1.753 121.880 119.950 0.294 0.000 2.375 23 F HA 0.422 4.953 4.527 0.008 0.000 0.361 23 F C 0.060 175.994 175.800 0.224 0.000 1.117 23 F CA -1.138 56.977 58.000 0.193 0.000 1.037 23 F CB 1.376 40.379 39.000 0.004 0.000 1.192 23 F HN 0.341 nan 8.300 nan 0.000 0.452 24 W N 3.119 124.463 121.300 0.074 0.000 2.496 24 W HA 0.396 5.061 4.660 0.007 0.000 0.327 24 W C 0.241 176.787 176.519 0.045 0.000 1.086 24 W CA -0.749 56.618 57.345 0.036 0.000 1.222 24 W CB 2.365 31.831 29.460 0.010 0.000 1.304 24 W HN 0.504 nan 8.180 nan 0.000 0.547 25 S N 0.633 116.380 115.700 0.079 0.000 2.645 25 S HA 0.314 4.788 4.470 0.008 0.000 0.266 25 S C 0.508 175.217 174.600 0.181 0.000 1.258 25 S CA -0.125 58.131 58.200 0.093 0.000 0.990 25 S CB 1.671 64.873 63.200 0.002 0.000 0.967 25 S HN 0.444 nan 8.310 nan 0.000 0.556 26 S N -1.169 114.635 115.700 0.174 0.000 2.893 26 S HA 0.524 4.999 4.470 0.008 0.000 0.258 26 S C 1.163 175.846 174.600 0.138 0.000 1.034 26 S CA 0.183 58.488 58.200 0.175 0.000 1.167 26 S CB -0.774 62.541 63.200 0.192 0.000 1.137 26 S HN 2.039 nan 8.310 nan 0.000 0.650 27 G N 3.615 112.514 108.800 0.165 0.000 2.611 27 G HA2 -0.436 3.528 3.960 0.008 0.000 0.301 27 G HA3 -0.436 3.528 3.960 0.008 0.000 0.301 27 G C 0.897 175.879 174.900 0.137 0.000 1.233 27 G CA 0.671 45.853 45.100 0.137 0.000 0.993 27 G HN 0.778 nan 8.290 nan 0.000 0.553 28 Q N 0.257 120.120 119.800 0.105 0.000 2.439 28 Q HA -0.006 4.338 4.340 0.008 0.000 0.211 28 Q C 2.325 178.415 176.000 0.150 0.000 0.978 28 Q CA 2.172 58.045 55.803 0.117 0.000 0.897 28 Q CB -0.461 28.325 28.738 0.080 0.000 0.956 28 Q HN 0.502 nan 8.270 nan 0.000 0.483 29 S N 0.459 116.254 115.700 0.159 0.000 2.481 29 S HA 0.121 4.596 4.470 0.008 0.000 0.231 29 S C 1.366 176.111 174.600 0.241 0.000 0.996 29 S CA 0.830 59.167 58.200 0.228 0.000 0.942 29 S CB -0.336 63.025 63.200 0.268 0.000 0.768 29 S HN 0.791 nan 8.310 nan 0.000 0.520 30 G N 2.200 111.155 108.800 0.258 0.000 2.187 30 G HA2 -0.297 3.667 3.960 0.008 0.000 0.261 30 G HA3 -0.297 3.667 3.960 0.008 0.000 0.261 30 G C -0.111 174.959 174.900 0.282 0.000 1.000 30 G CA 0.889 46.204 45.100 0.358 0.000 0.718 30 G HN 0.676 nan 8.290 nan 0.000 0.519 31 E N -1.339 118.974 120.200 0.187 0.000 2.299 31 E HA 0.774 5.128 4.350 0.008 0.000 0.260 31 E C -0.060 176.590 176.600 0.082 0.000 0.944 31 E CA -1.489 54.961 56.400 0.084 0.000 0.815 31 E CB 1.354 31.106 29.700 0.086 0.000 1.252 31 E HN 0.229 nan 8.360 nan 0.000 0.418 32 M N 1.273 120.888 119.600 0.025 0.000 2.364 32 M HA 0.422 4.907 4.480 0.008 0.000 0.334 32 M C -1.141 175.219 176.300 0.101 0.000 1.107 32 M CA -0.557 54.787 55.300 0.072 0.000 0.988 32 M CB 1.424 34.036 32.600 0.020 0.000 1.673 32 M HN 0.547 nan 8.290 nan 0.000 0.441 33 R N 4.440 125.042 120.500 0.170 0.000 2.637 33 R HA 0.687 5.032 4.340 0.008 0.000 0.291 33 R C -1.235 175.147 176.300 0.137 0.000 0.963 33 R CA -0.671 55.504 56.100 0.126 0.000 0.901 33 R CB 2.023 32.383 30.300 0.100 0.000 1.160 33 R HN 0.700 nan 8.270 nan 0.000 0.457 34 I N 4.305 124.894 120.570 0.032 0.000 2.362 34 I HA 0.348 4.523 4.170 0.008 0.000 0.289 34 I C -0.306 175.708 176.117 -0.172 0.000 0.994 34 I CA -0.523 60.741 61.300 -0.060 0.000 1.158 34 I CB 1.045 39.042 38.000 -0.005 0.000 1.315 34 I HN 0.289 nan 8.210 nan 0.000 0.451 35 L N 4.649 125.714 121.223 -0.264 0.000 2.286 35 L HA 0.748 5.092 4.340 0.008 0.000 0.265 35 L C 0.397 177.077 176.870 -0.316 0.000 1.012 35 L CA -0.907 53.714 54.840 -0.365 0.000 0.818 35 L CB 1.868 43.523 42.059 -0.674 0.000 1.337 35 L HN 0.588 nan 8.230 nan 0.000 0.438 36 G N 1.333 109.941 108.800 -0.320 0.000 2.372 36 G HA2 0.618 4.583 3.960 0.008 0.000 0.323 36 G HA3 0.618 4.583 3.960 0.008 0.000 0.323 36 G C -0.705 174.029 174.900 -0.276 0.000 1.152 36 G CA -0.327 44.593 45.100 -0.301 0.000 0.906 36 G HN 0.217 nan 8.290 nan 0.000 0.460 37 I N 3.606 124.054 120.570 -0.203 0.000 2.441 37 I HA 0.334 4.509 4.170 0.008 0.000 0.295 37 I C -1.761 174.242 176.117 -0.191 0.000 0.994 37 I CA -2.894 58.291 61.300 -0.192 0.000 1.144 37 I CB 2.437 40.422 38.000 -0.025 0.000 1.314 37 I HN 0.315 nan 8.210 nan 0.000 0.445 38 P HA 0.027 nan 4.420 nan 0.000 0.257 38 P C 1.005 177.984 177.300 -0.535 0.000 1.281 38 P CA 0.285 62.989 63.100 -0.660 0.000 0.826 38 P CB 0.332 31.308 31.700 -1.206 0.000 1.237 39 S N -0.387 115.076 115.700 -0.394 0.000 2.423 39 S HA -0.087 4.388 4.470 0.008 0.000 0.231 39 S C 1.362 175.686 174.600 -0.461 0.000 1.014 39 S CA 0.639 58.608 58.200 -0.384 0.000 0.965 39 S CB -0.970 62.066 63.200 -0.273 0.000 0.785 39 S HN -0.048 nan 8.310 nan 0.000 0.495 40 M N -0.720 118.628 119.600 -0.421 0.000 2.899 40 M HA -0.143 4.342 4.480 0.008 0.000 0.195 40 M C -0.297 175.785 176.300 -0.364 0.000 0.603 40 M CA 0.829 55.879 55.300 -0.417 0.000 0.712 40 M CB -2.599 29.761 32.600 -0.401 0.000 2.569 40 M HN 0.518 nan 8.290 nan 0.000 0.406 41 R N 1.267 121.580 120.500 -0.312 0.000 2.390 41 R HA 0.397 4.742 4.340 0.008 0.000 0.291 41 R C 0.716 176.854 176.300 -0.270 0.000 1.070 41 R CA -0.455 55.497 56.100 -0.247 0.000 1.014 41 R CB 1.014 31.196 30.300 -0.197 0.000 1.007 41 R HN 0.245 nan 8.270 nan 0.000 0.466 42 E N 3.885 123.942 120.200 -0.238 0.000 2.166 42 E HA -0.007 4.348 4.350 0.008 0.000 0.279 42 E C 0.363 176.869 176.600 -0.156 0.000 1.095 42 E CA -0.125 56.141 56.400 -0.224 0.000 0.888 42 E CB 0.576 30.166 29.700 -0.184 0.000 1.041 42 E HN 0.561 nan 8.360 nan 0.000 0.414 43 L N 3.981 125.113 121.223 -0.151 0.000 2.209 43 L HA 0.141 4.486 4.340 0.008 0.000 0.207 43 L C 0.746 177.586 176.870 -0.049 0.000 1.094 43 L CA 0.387 55.165 54.840 -0.103 0.000 0.790 43 L CB -0.015 41.975 42.059 -0.114 0.000 0.932 43 L HN 0.568 nan 8.230 nan 0.000 0.447 44 M N -1.015 118.562 119.600 -0.039 0.000 2.643 44 M HA 0.404 4.889 4.480 0.008 0.000 0.276 44 M C -1.811 174.496 176.300 0.011 0.000 1.200 44 M CA -0.491 54.812 55.300 0.005 0.000 0.863 44 M CB 2.014 34.633 32.600 0.031 0.000 1.711 44 M HN -0.163 nan 8.290 nan 0.000 0.492 45 R N 1.575 122.092 120.500 0.029 0.000 2.480 45 R HA 0.805 5.150 4.340 0.008 0.000 0.306 45 R C -1.547 174.759 176.300 0.011 0.000 0.958 45 R CA -0.976 55.141 56.100 0.028 0.000 0.861 45 R CB 2.098 32.419 30.300 0.035 0.000 1.171 45 R HN 0.508 nan 8.270 nan 0.000 0.445 46 V N 5.109 125.007 119.914 -0.027 0.000 2.334 46 V HA 0.309 4.434 4.120 0.008 0.000 0.281 46 V C -1.946 174.016 176.094 -0.220 0.000 1.016 46 V CA -2.029 60.199 62.300 -0.120 0.000 0.832 46 V CB 1.544 33.292 31.823 -0.125 0.000 0.999 46 V HN 0.666 nan 8.190 nan 0.000 0.439 47 P HA 0.260 nan 4.420 nan 0.000 0.276 47 P C -0.066 176.724 177.300 -0.849 0.000 1.230 47 P CA 0.234 63.075 63.100 -0.432 0.000 0.776 47 P CB 2.467 33.979 31.700 -0.314 0.000 0.888 48 V N 2.159 121.803 119.914 -0.450 0.000 3.914 48 V HA 0.106 4.231 4.120 0.008 0.000 0.187 48 V C 1.410 177.457 176.094 -0.079 0.000 1.258 48 V CA 0.804 62.805 62.300 -0.499 0.000 1.298 48 V CB -0.755 30.636 31.823 -0.720 0.000 1.453 48 V HN 0.266 nan 8.190 nan 0.000 0.553 49 F N 1.943 122.078 119.950 0.308 0.000 2.731 49 F HA 0.306 4.837 4.527 0.008 0.000 0.298 49 F C 1.034 177.056 175.800 0.371 0.000 1.106 49 F CA -0.826 57.404 58.000 0.383 0.000 1.329 49 F CB -0.626 38.526 39.000 0.252 0.000 1.100 49 F HN 0.356 nan 8.300 nan 0.000 0.592 50 N N 0.104 119.075 118.700 0.452 0.000 2.495 50 N HA 0.361 5.106 4.740 0.008 0.000 0.280 50 N C -0.237 175.517 175.510 0.407 0.000 1.168 50 N CA -0.953 52.315 53.050 0.364 0.000 0.978 50 N CB 0.796 39.446 38.487 0.271 0.000 1.191 50 N HN -0.100 nan 8.380 nan 0.000 0.497 51 R N 1.049 121.729 120.500 0.300 0.000 2.202 51 R HA 0.255 4.600 4.340 0.008 0.000 0.334 51 R C -1.373 175.079 176.300 0.252 0.000 1.036 51 R CA -0.621 55.638 56.100 0.265 0.000 0.878 51 R CB 0.041 30.442 30.300 0.169 0.000 1.067 51 R HN 0.764 nan 8.270 nan 0.000 0.457 52 C N 4.776 124.261 119.300 0.308 0.000 2.256 52 C HA 0.248 4.713 4.460 0.008 0.000 0.333 52 C C 1.866 176.980 174.990 0.208 0.000 1.183 52 C CA -0.108 59.060 59.018 0.251 0.000 1.692 52 C CB -0.622 27.295 27.740 0.294 0.000 2.274 52 C HN 1.070 nan 8.230 nan 0.000 0.509 53 S N 4.310 120.100 115.700 0.150 0.000 2.383 53 S HA -0.132 4.343 4.470 0.008 0.000 0.229 53 S C 1.996 176.673 174.600 0.128 0.000 1.030 53 S CA 2.079 60.350 58.200 0.119 0.000 1.002 53 S CB -0.057 63.191 63.200 0.079 0.000 0.829 53 S HN 1.015 nan 8.310 nan 0.000 0.467 54 A N 0.615 123.515 122.820 0.134 0.000 1.854 54 A HA -0.025 4.299 4.320 0.008 0.000 0.214 54 A C 2.456 180.249 177.584 0.348 0.000 1.192 54 A CA 2.116 54.234 52.037 0.136 0.000 0.611 54 A CB -1.312 17.737 19.000 0.082 0.000 0.832 54 A HN 0.751 nan 8.150 nan 0.000 0.442 55 T N -5.098 109.690 114.554 0.391 0.000 3.044 55 T HA 0.415 4.770 4.350 0.008 0.000 0.250 55 T C 1.392 176.290 174.700 0.331 0.000 1.081 55 T CA 1.137 63.497 62.100 0.434 0.000 1.040 55 T CB 0.366 69.458 68.868 0.374 0.000 0.962 55 T HN 1.750 nan 8.240 nan 0.000 0.506 56 G N 0.652 109.626 108.800 0.292 0.000 2.175 56 G HA2 -0.225 3.739 3.960 0.008 0.000 0.244 56 G HA3 -0.225 3.739 3.960 0.008 0.000 0.244 56 G C -0.037 175.006 174.900 0.238 0.000 0.982 56 G CA -0.117 45.119 45.100 0.227 0.000 0.641 56 G HN 0.665 nan 8.290 nan 0.000 0.527 57 W N 1.170 122.553 121.300 0.137 0.000 2.397 57 W HA 0.375 5.040 4.660 0.008 0.000 0.327 57 W C 1.075 177.684 176.519 0.150 0.000 1.421 57 W CA 1.366 58.798 57.345 0.146 0.000 1.288 57 W CB -0.017 29.532 29.460 0.148 0.000 1.312 57 W HN 1.255 nan 8.180 nan 0.000 0.559 58 G N 3.506 112.145 108.800 -0.268 0.000 2.253 58 G HA2 -0.321 3.644 3.960 0.008 0.000 0.209 58 G HA3 -0.321 3.644 3.960 0.008 0.000 0.209 58 G C 0.637 175.459 174.900 -0.130 0.000 0.997 58 G CA 0.420 45.404 45.100 -0.192 0.000 0.640 58 G HN 0.618 nan 8.290 nan 0.000 0.496 59 Q N 0.060 119.821 119.800 -0.064 0.000 2.215 59 Q HA 0.274 4.619 4.340 0.008 0.000 0.257 59 Q C 0.902 176.888 176.000 -0.023 0.000 0.792 59 Q CA 0.950 56.737 55.803 -0.027 0.000 0.958 59 Q CB 0.045 28.801 28.738 0.030 0.000 1.158 59 Q HN 0.712 nan 8.270 nan 0.000 0.490 60 T N -0.699 113.839 114.554 -0.027 0.000 2.918 60 T HA 0.205 4.559 4.350 0.008 0.000 0.302 60 T C 0.466 175.125 174.700 -0.067 0.000 1.045 60 T CA 0.205 62.289 62.100 -0.027 0.000 1.114 60 T CB 0.999 69.867 68.868 0.000 0.000 0.965 60 T HN 0.280 nan 8.240 nan 0.000 0.540 61 N N 0.770 119.433 118.700 -0.061 0.000 2.223 61 N HA -0.105 4.640 4.740 0.008 0.000 0.185 61 N C 1.621 177.097 175.510 -0.056 0.000 1.016 61 N CA 0.914 53.926 53.050 -0.064 0.000 0.863 61 N CB -0.059 38.387 38.487 -0.069 0.000 0.983 61 N HN 0.683 nan 8.380 nan 0.000 0.429 62 E N 0.163 120.339 120.200 -0.040 0.000 2.072 62 E HA -0.124 4.231 4.350 0.008 0.000 0.191 62 E C 2.177 178.728 176.600 -0.083 0.000 0.985 62 E CA 1.234 57.627 56.400 -0.012 0.000 0.801 62 E CB -0.135 29.599 29.700 0.057 0.000 0.750 62 E HN 0.375 nan 8.360 nan 0.000 0.452 63 S N -0.121 115.458 115.700 -0.201 0.000 2.387 63 S HA -0.084 4.390 4.470 0.008 0.000 0.226 63 S C 2.168 176.560 174.600 -0.347 0.000 1.026 63 S CA 0.803 58.658 58.200 -0.575 0.000 0.972 63 S CB -0.545 62.043 63.200 -1.020 0.000 0.814 63 S HN 0.074 nan 8.310 nan 0.000 0.477 64 V N 2.673 122.476 119.914 -0.186 0.000 2.332 64 V HA -0.187 3.938 4.120 0.008 0.000 0.248 64 V C 2.935 179.014 176.094 -0.025 0.000 1.055 64 V CA 2.261 64.510 62.300 -0.084 0.000 1.038 64 V CB -0.935 30.839 31.823 -0.081 0.000 0.651 64 V HN 0.553 nan 8.190 nan 0.000 0.450 65 R N -0.070 120.404 120.500 -0.043 0.000 2.081 65 R HA -0.146 4.199 4.340 0.008 0.000 0.235 65 R C 2.246 178.549 176.300 0.004 0.000 1.131 65 R CA 1.877 57.969 56.100 -0.013 0.000 0.960 65 R CB -0.311 29.981 30.300 -0.013 0.000 0.856 65 R HN 0.481 nan 8.270 nan 0.000 0.436 66 I N -0.094 120.459 120.570 -0.028 0.000 2.252 66 I HA -0.272 3.902 4.170 0.008 0.000 0.245 66 I C 2.340 178.459 176.117 0.004 0.000 1.102 66 I CA 1.055 62.347 61.300 -0.014 0.000 1.385 66 I CB -0.413 37.575 38.000 -0.019 0.000 1.064 66 I HN 0.304 nan 8.210 nan 0.000 0.414 67 H N 0.888 119.945 119.070 -0.022 0.000 2.326 67 H HA -0.104 4.456 4.556 0.008 0.000 0.301 67 H C 1.886 177.249 175.328 0.058 0.000 1.081 67 H CA 1.467 57.540 56.048 0.042 0.000 1.334 67 H CB 0.034 29.783 29.762 -0.022 0.000 1.385 67 H HN 0.441 nan 8.280 nan 0.000 0.504 68 E N 0.445 120.735 120.200 0.149 0.000 2.427 68 E HA -0.069 4.285 4.350 0.008 0.000 0.196 68 E C 2.220 178.862 176.600 0.069 0.000 1.028 68 E CA -0.234 56.220 56.400 0.089 0.000 0.864 68 E CB 0.209 29.936 29.700 0.045 0.000 0.813 68 E HN 0.280 nan 8.360 nan 0.000 0.514 69 R N 0.972 121.513 120.500 0.069 0.000 2.112 69 R HA -0.176 4.168 4.340 0.008 0.000 0.242 69 R C 2.039 178.371 176.300 0.054 0.000 1.137 69 R CA 2.190 58.324 56.100 0.056 0.000 0.944 69 R CB -0.280 30.058 30.300 0.063 0.000 0.857 69 R HN 0.212 nan 8.270 nan 0.000 0.435 70 T N -2.655 111.940 114.554 0.069 0.000 3.092 70 T HA 0.207 4.562 4.350 0.008 0.000 0.258 70 T C 0.748 175.480 174.700 0.053 0.000 1.031 70 T CA -0.401 61.729 62.100 0.050 0.000 0.925 70 T CB 0.033 68.927 68.868 0.042 0.000 1.036 70 T HN 0.139 nan 8.240 nan 0.000 0.544 71 M N 3.117 122.758 119.600 0.069 0.000 2.260 71 M HA 0.133 4.618 4.480 0.008 0.000 0.348 71 M C 1.544 177.871 176.300 0.044 0.000 1.342 71 M CA 0.153 55.495 55.300 0.069 0.000 1.040 71 M CB 0.757 33.400 32.600 0.073 0.000 1.810 71 M HN 0.402 nan 8.290 nan 0.000 0.453 72 S N 3.488 119.213 115.700 0.042 0.000 2.489 72 S HA 0.066 4.541 4.470 0.008 0.000 0.228 72 S C 0.163 174.782 174.600 0.031 0.000 0.995 72 S CA 0.386 58.603 58.200 0.028 0.000 0.934 72 S CB -0.060 63.153 63.200 0.022 0.000 0.771 72 S HN 0.879 nan 8.310 nan 0.000 0.522 73 H N -0.008 119.073 119.070 0.018 0.000 2.898 73 H HA 0.148 4.708 4.556 0.008 0.000 0.259 73 H C -1.818 173.549 175.328 0.064 0.000 1.324 73 H CA 0.061 56.159 56.048 0.084 0.000 1.474 73 H CB 0.513 30.366 29.762 0.151 0.000 1.873 73 H HN 0.392 nan 8.280 nan 0.000 0.482 74 D N 0.159 120.715 120.400 0.260 0.000 2.599 74 D HA 0.117 4.762 4.640 0.008 0.000 0.249 74 D C -0.094 176.344 176.300 0.229 0.000 1.313 74 D CA -0.280 53.841 54.000 0.202 0.000 0.815 74 D CB 0.177 41.059 40.800 0.137 0.000 1.077 74 D HN 0.590 nan 8.370 nan 0.000 0.492 75 N N -1.634 117.214 118.700 0.246 0.000 2.591 75 N HA 0.631 5.375 4.740 0.008 0.000 0.263 75 N C -0.706 174.904 175.510 0.166 0.000 1.308 75 N CA -0.888 52.284 53.050 0.203 0.000 0.837 75 N CB 2.088 40.663 38.487 0.147 0.000 1.548 75 N HN 0.032 nan 8.380 nan 0.000 0.493 76 G N -0.456 108.445 108.800 0.169 0.000 2.649 76 G HA2 0.457 4.421 3.960 0.008 0.000 0.290 76 G HA3 0.457 4.421 3.960 0.008 0.000 0.290 76 G C -2.098 172.858 174.900 0.092 0.000 1.426 76 G CA -0.519 44.609 45.100 0.046 0.000 0.794 76 G HN 0.672 nan 8.290 nan 0.000 0.483 77 D N 0.076 120.494 120.400 0.029 0.000 2.330 77 D HA 0.293 4.938 4.640 0.008 0.000 0.249 77 D C -0.904 175.535 176.300 0.231 0.000 1.306 77 D CA -0.330 53.761 54.000 0.152 0.000 0.956 77 D CB 0.994 41.887 40.800 0.155 0.000 1.261 77 D HN 0.323 nan 8.370 nan 0.000 0.544 78 L N 4.923 126.317 121.223 0.285 0.000 2.259 78 L HA 0.401 4.746 4.340 0.008 0.000 0.288 78 L C 0.755 177.744 176.870 0.198 0.000 1.051 78 L CA -0.295 54.727 54.840 0.303 0.000 0.824 78 L CB 0.464 42.749 42.059 0.377 0.000 1.206 78 L HN 0.543 nan 8.230 nan 0.000 0.429 79 H N 2.755 121.704 119.070 -0.203 0.000 2.476 79 H HA 0.133 4.694 4.556 0.008 0.000 0.292 79 H C -0.218 174.780 175.328 -0.550 0.000 1.019 79 H CA 0.125 55.853 56.048 -0.534 0.000 1.330 79 H CB 0.539 29.622 29.762 -1.131 0.000 1.451 79 H HN 0.609 nan 8.280 nan 0.000 0.535 80 H N 0.365 119.512 119.070 0.127 0.000 2.547 80 H HA 0.389 4.949 4.556 0.007 0.000 0.342 80 H C -0.994 174.341 175.328 0.012 0.000 1.048 80 H CA -0.704 55.363 56.048 0.033 0.000 1.204 80 H CB 2.375 32.236 29.762 0.166 0.000 1.493 80 H HN -0.116 nan 8.280 nan 0.000 0.511 81 V N 4.813 124.647 119.914 -0.133 0.000 2.444 81 V HA 0.266 4.390 4.120 0.008 0.000 0.294 81 V C -0.409 175.401 176.094 -0.474 0.000 1.022 81 V CA -0.655 61.555 62.300 -0.151 0.000 0.850 81 V CB 1.010 32.789 31.823 -0.075 0.000 0.992 81 V HN 0.844 nan 8.190 nan 0.000 0.426 82 H N 4.193 123.340 119.070 0.128 0.000 2.851 82 H HA 0.504 5.064 4.556 0.008 0.000 0.372 82 H C -0.477 174.840 175.328 -0.019 0.000 1.158 82 H CA -0.646 55.495 56.048 0.154 0.000 1.159 82 H CB 2.471 32.443 29.762 0.350 0.000 1.757 82 H HN 0.611 nan 8.280 nan 0.000 0.546 83 M N 1.561 121.102 119.600 -0.099 0.000 2.359 83 M HA 0.279 4.763 4.480 0.008 0.000 0.322 83 M C 0.161 176.464 176.300 0.006 0.000 1.166 83 M CA -0.479 54.574 55.300 -0.413 0.000 1.067 83 M CB 0.876 32.872 32.600 -1.007 0.000 1.523 83 M HN 0.657 nan 8.290 nan 0.000 0.467 84 S N 1.891 117.553 115.700 -0.063 0.000 2.572 84 S HA 0.413 4.887 4.470 0.008 0.000 0.279 84 S C -0.763 174.029 174.600 0.320 0.000 1.341 84 S CA -0.467 57.937 58.200 0.341 0.000 1.043 84 S CB 0.186 63.529 63.200 0.239 0.000 0.887 84 S HN 0.474 nan 8.310 nan 0.000 0.516 85 F N 0.111 120.208 119.950 0.244 0.000 2.507 85 F HA 0.590 5.122 4.527 0.007 0.000 0.327 85 F C 0.648 176.488 175.800 0.067 0.000 1.068 85 F CA -0.649 57.459 58.000 0.181 0.000 0.965 85 F CB 2.473 41.568 39.000 0.158 0.000 1.192 85 F HN 0.542 nan 8.300 nan 0.000 0.476 86 T N 1.638 116.319 114.554 0.212 0.000 3.050 86 T HA 0.262 4.616 4.350 0.008 0.000 0.310 86 T C -0.930 173.746 174.700 -0.040 0.000 0.978 86 T CA -0.820 61.294 62.100 0.024 0.000 1.013 86 T CB 0.714 69.573 68.868 -0.015 0.000 1.000 86 T HN 0.641 nan 8.240 nan 0.000 0.447 87 E N 1.871 121.903 120.200 -0.280 0.000 2.230 87 E HA -0.249 4.106 4.350 0.008 0.000 0.206 87 E C 1.055 177.754 176.600 0.165 0.000 1.309 87 E CA 0.748 56.795 56.400 -0.587 0.000 0.697 87 E CB -1.401 27.934 29.700 -0.607 0.000 1.146 87 E HN 1.277 nan 8.360 nan 0.000 0.363 88 G N 0.122 109.215 108.800 0.489 0.000 2.168 88 G HA2 -0.373 3.592 3.960 0.008 0.000 0.263 88 G HA3 -0.373 3.592 3.960 0.008 0.000 0.263 88 G C 0.123 175.378 174.900 0.592 0.000 0.977 88 G CA 1.146 46.692 45.100 0.743 0.000 0.659 88 G HN 0.339 nan 8.290 nan 0.000 0.533 89 K N -0.970 119.633 120.400 0.339 0.000 2.435 89 K HA 0.556 4.881 4.320 0.008 0.000 0.251 89 K C -0.653 175.867 176.600 -0.133 0.000 0.954 89 K CA -1.188 55.117 56.287 0.030 0.000 0.820 89 K CB 1.429 33.965 32.500 0.060 0.000 1.292 89 K HN -0.004 nan 8.250 nan 0.000 0.436 90 Y N 1.896 122.022 120.300 -0.289 0.000 2.597 90 Y HA -0.058 4.497 4.550 0.008 0.000 0.336 90 Y C 1.093 176.898 175.900 -0.159 0.000 1.216 90 Y CA -0.222 57.675 58.100 -0.337 0.000 1.463 90 Y CB 0.241 38.553 38.460 -0.247 0.000 1.303 90 Y HN 0.698 nan 8.280 nan 0.000 0.576 91 D N -1.343 119.071 120.400 0.023 0.000 2.433 91 D HA 0.181 4.826 4.640 0.008 0.000 0.211 91 D C 1.471 177.711 176.300 -0.101 0.000 1.114 91 D CA 0.320 54.304 54.000 -0.026 0.000 0.837 91 D CB 0.136 40.922 40.800 -0.023 0.000 0.984 91 D HN 0.694 nan 8.370 nan 0.000 0.505 92 G N 0.855 109.562 108.800 -0.155 0.000 2.179 92 G HA2 -0.423 3.542 3.960 0.008 0.000 0.257 92 G HA3 -0.423 3.542 3.960 0.008 0.000 0.257 92 G C 1.087 175.784 174.900 -0.338 0.000 1.010 92 G CA 0.690 45.640 45.100 -0.249 0.000 0.736 92 G HN 0.421 nan 8.290 nan 0.000 0.513 93 R N -1.406 118.873 120.500 -0.368 0.000 2.064 93 R HA 0.440 4.785 4.340 0.008 0.000 0.221 93 R C 0.744 176.549 176.300 -0.826 0.000 1.136 93 R CA 0.951 56.696 56.100 -0.591 0.000 0.980 93 R CB 0.193 30.163 30.300 -0.550 0.000 0.876 93 R HN 0.404 nan 8.270 nan 0.000 0.437 94 F N -0.539 119.145 119.950 -0.444 0.000 2.620 94 F HA 0.495 5.026 4.527 0.008 0.000 0.320 94 F C -0.655 174.579 175.800 -0.942 0.000 1.069 94 F CA -1.207 56.387 58.000 -0.677 0.000 0.953 94 F CB 1.751 40.295 39.000 -0.760 0.000 1.322 94 F HN -0.232 nan 8.300 nan 0.000 0.479 95 L N 1.603 122.394 121.223 -0.720 0.000 2.386 95 L HA 0.548 4.893 4.340 0.008 0.000 0.271 95 L C -1.418 175.047 176.870 -0.675 0.000 0.993 95 L CA -0.475 53.933 54.840 -0.721 0.000 0.819 95 L CB 1.951 43.658 42.059 -0.588 0.000 1.294 95 L HN 0.456 nan 8.230 nan 0.000 0.414 96 F N 3.953 123.876 119.950 -0.046 0.000 2.508 96 F HA 0.760 5.292 4.527 0.008 0.000 0.325 96 F C 0.218 176.096 175.800 0.131 0.000 1.090 96 F CA -0.851 57.176 58.000 0.045 0.000 0.945 96 F CB 2.007 41.129 39.000 0.202 0.000 1.156 96 F HN 0.295 nan 8.300 nan 0.000 0.463 97 M N 1.193 121.022 119.600 0.382 0.000 2.578 97 M HA 0.504 4.989 4.480 0.008 0.000 0.276 97 M C -2.065 174.472 176.300 0.394 0.000 1.245 97 M CA -0.871 54.628 55.300 0.332 0.000 0.871 97 M CB 2.511 35.244 32.600 0.221 0.000 1.722 97 M HN 0.687 nan 8.290 nan 0.000 0.473 98 N N -0.297 118.601 118.700 0.329 0.000 2.476 98 N HA 0.652 5.397 4.740 0.008 0.000 0.276 98 N C -1.640 173.984 175.510 0.191 0.000 1.204 98 N CA -0.562 52.633 53.050 0.243 0.000 0.974 98 N CB 1.660 40.234 38.487 0.145 0.000 1.204 98 N HN 0.728 nan 8.380 nan 0.000 0.543 99 D N -0.958 119.405 120.400 -0.062 0.000 2.402 99 D HA 0.155 4.799 4.640 0.008 0.000 0.252 99 D C -0.165 175.998 176.300 -0.228 0.000 1.294 99 D CA -0.631 53.141 54.000 -0.380 0.000 0.948 99 D CB 1.342 41.465 40.800 -1.128 0.000 1.202 99 D HN 0.682 nan 8.370 nan 0.000 0.561 100 K N 2.601 122.913 120.400 -0.146 0.000 2.228 100 K HA 0.055 4.379 4.320 0.008 0.000 0.202 100 K C 1.587 178.121 176.600 -0.111 0.000 1.051 100 K CA 0.971 57.186 56.287 -0.119 0.000 0.960 100 K CB 0.172 32.579 32.500 -0.155 0.000 0.743 100 K HN 0.397 nan 8.250 nan 0.000 0.458 101 A N 1.500 124.244 122.820 -0.126 0.000 1.855 101 A HA -0.087 4.237 4.320 0.008 0.000 0.215 101 A C 1.203 178.672 177.584 -0.192 0.000 1.191 101 A CA 1.422 53.384 52.037 -0.124 0.000 0.613 101 A CB -0.161 18.776 19.000 -0.105 0.000 0.829 101 A HN 0.354 nan 8.150 nan 0.000 0.442 102 N N -0.427 118.103 118.700 -0.283 0.000 2.416 102 N HA 0.133 4.878 4.740 0.008 0.000 0.267 102 N C -0.897 174.494 175.510 -0.199 0.000 1.294 102 N CA 0.523 53.385 53.050 -0.314 0.000 0.891 102 N CB 0.546 38.644 38.487 -0.648 0.000 1.238 102 N HN 0.241 nan 8.380 nan 0.000 0.508 103 T N 1.144 115.598 114.554 -0.167 0.000 3.357 103 T HA -0.228 4.127 4.350 0.008 0.000 0.422 103 T C 0.151 174.799 174.700 -0.088 0.000 0.768 103 T CA 1.016 63.047 62.100 -0.115 0.000 2.153 103 T CB -0.998 67.817 68.868 -0.087 0.000 1.688 103 T HN 0.440 nan 8.240 nan 0.000 0.659 104 R N -0.468 119.969 120.500 -0.105 0.000 2.817 104 R HA 0.810 5.155 4.340 0.008 0.000 0.268 104 R C -0.563 175.788 176.300 0.084 0.000 1.027 104 R CA -1.175 54.928 56.100 0.005 0.000 0.928 104 R CB 1.936 32.286 30.300 0.084 0.000 1.228 104 R HN 0.264 nan 8.270 nan 0.000 0.469 105 V N -1.994 118.061 119.914 0.236 0.000 2.925 105 V HA 0.988 5.112 4.120 0.008 0.000 0.311 105 V C -1.002 175.515 176.094 0.706 0.000 1.104 105 V CA -0.853 61.684 62.300 0.395 0.000 0.954 105 V CB 1.800 33.721 31.823 0.163 0.000 1.022 105 V HN 0.918 nan 8.190 nan 0.000 0.427 106 A N 3.556 126.785 122.820 0.682 0.000 2.413 106 A HA 0.958 5.282 4.320 0.008 0.000 0.307 106 A C -0.541 177.027 177.584 -0.027 0.000 1.087 106 A CA -1.028 51.213 52.037 0.339 0.000 0.750 106 A CB 2.099 21.084 19.000 -0.025 0.000 1.296 106 A HN 1.098 nan 8.150 nan 0.000 0.423 107 R N 1.107 121.258 120.500 -0.580 0.000 2.599 107 R HA 0.667 5.012 4.340 0.008 0.000 0.295 107 R C -1.973 174.025 176.300 -0.503 0.000 0.963 107 R CA -0.350 55.258 56.100 -0.820 0.000 0.883 107 R CB 1.824 31.138 30.300 -1.643 0.000 1.171 107 R HN 0.504 nan 8.270 nan 0.000 0.450 108 V N 4.795 124.475 119.914 -0.390 0.000 2.495 108 V HA 0.437 4.562 4.120 0.008 0.000 0.298 108 V C -0.046 175.965 176.094 -0.138 0.000 1.031 108 V CA -0.866 61.274 62.300 -0.266 0.000 0.871 108 V CB 1.768 33.425 31.823 -0.277 0.000 0.988 108 V HN 0.758 nan 8.190 nan 0.000 0.432 109 R N 2.522 122.985 120.500 -0.062 0.000 2.316 109 R HA 0.180 4.524 4.340 0.008 0.000 0.314 109 R C 0.670 176.838 176.300 -0.220 0.000 1.069 109 R CA -0.342 55.728 56.100 -0.049 0.000 0.959 109 R CB 0.486 30.762 30.300 -0.040 0.000 0.987 109 R HN 0.842 nan 8.270 nan 0.000 0.446 110 C N 1.851 120.952 119.300 -0.333 0.000 2.446 110 C HA -0.083 4.382 4.460 0.008 0.000 0.279 110 C C 2.078 176.886 174.990 -0.303 0.000 1.366 110 C CA 0.616 59.422 59.018 -0.352 0.000 1.763 110 C CB -0.669 26.815 27.740 -0.427 0.000 1.929 110 C HN 0.887 nan 8.230 nan 0.000 0.509 111 D N 1.691 121.904 120.400 -0.311 0.000 2.178 111 D HA -0.114 4.531 4.640 0.008 0.000 0.202 111 D C 1.556 177.658 176.300 -0.330 0.000 0.974 111 D CA 2.010 55.835 54.000 -0.291 0.000 0.841 111 D CB -0.538 40.096 40.800 -0.277 0.000 0.953 111 D HN 0.480 nan 8.370 nan 0.000 0.478 112 V N -4.536 115.162 119.914 -0.360 0.000 3.432 112 V HA 0.341 4.465 4.120 0.008 0.000 0.298 112 V C 0.636 176.562 176.094 -0.279 0.000 1.464 112 V CA -0.489 61.515 62.300 -0.492 0.000 1.046 112 V CB 0.010 31.278 31.823 -0.924 0.000 0.887 112 V HN -0.074 nan 8.190 nan 0.000 0.441 113 M N 0.765 120.245 119.600 -0.201 0.000 2.350 113 M HA -0.122 4.363 4.480 0.008 0.000 0.190 113 M C -0.451 175.791 176.300 -0.096 0.000 0.710 113 M CA 1.321 56.543 55.300 -0.130 0.000 0.495 113 M CB -1.825 30.736 32.600 -0.066 0.000 1.136 113 M HN 0.606 nan 8.290 nan 0.000 0.901 114 K N -0.423 119.920 120.400 -0.096 0.000 2.469 114 K HA 0.451 4.776 4.320 0.008 0.000 0.254 114 K C -0.468 176.038 176.600 -0.156 0.000 0.939 114 K CA -0.570 55.662 56.287 -0.092 0.000 0.812 114 K CB 2.677 35.259 32.500 0.137 0.000 1.301 114 K HN 0.429 nan 8.250 nan 0.000 0.433 115 C N 3.244 122.347 119.300 -0.329 0.000 2.648 115 C HA 0.148 4.613 4.460 0.008 0.000 0.415 115 C C 1.226 176.200 174.990 -0.026 0.000 1.366 115 C CA 0.156 59.009 59.018 -0.275 0.000 1.756 115 C CB -0.863 26.604 27.740 -0.455 0.000 2.549 115 C HN 0.868 nan 8.230 nan 0.000 0.597 116 D N 3.762 124.121 120.400 -0.069 0.000 2.474 116 D HA 0.279 4.924 4.640 0.008 0.000 0.213 116 D C 0.007 176.275 176.300 -0.055 0.000 1.120 116 D CA 0.413 54.413 54.000 0.000 0.000 0.836 116 D CB 0.334 41.131 40.800 -0.004 0.000 1.019 116 D HN 0.763 nan 8.370 nan 0.000 0.507 117 A N 0.269 122.990 122.820 -0.165 0.000 2.540 117 A HA 0.646 4.971 4.320 0.008 0.000 0.297 117 A C -1.502 176.053 177.584 -0.048 0.000 1.056 117 A CA -0.712 51.240 52.037 -0.141 0.000 0.700 117 A CB 1.232 20.041 19.000 -0.318 0.000 1.280 117 A HN 0.133 nan 8.150 nan 0.000 0.398 118 I N 1.737 122.429 120.570 0.204 0.000 2.582 118 I HA 0.548 4.722 4.170 0.008 0.000 0.292 118 I C -1.344 175.008 176.117 0.391 0.000 1.066 118 I CA -0.863 60.641 61.300 0.341 0.000 1.053 118 I CB 2.200 40.323 38.000 0.205 0.000 1.241 118 I HN 0.596 nan 8.210 nan 0.000 0.421 119 L N 5.881 127.324 121.223 0.368 0.000 2.406 119 L HA 0.448 4.792 4.340 0.008 0.000 0.272 119 L C -0.471 176.431 176.870 0.053 0.000 0.980 119 L CA -0.105 54.796 54.840 0.102 0.000 0.831 119 L CB 1.823 43.738 42.059 -0.239 0.000 1.253 119 L HN 0.581 nan 8.230 nan 0.000 0.406 120 E N 5.235 125.459 120.200 0.041 0.000 2.259 120 E HA 0.269 4.623 4.350 0.008 0.000 0.281 120 E C -0.896 175.673 176.600 -0.051 0.000 1.037 120 E CA -0.620 55.793 56.400 0.023 0.000 0.854 120 E CB 0.753 30.483 29.700 0.051 0.000 1.051 120 E HN 0.535 nan 8.360 nan 0.000 0.409 121 I N 7.861 128.385 120.570 -0.077 0.000 2.312 121 I HA 0.225 4.400 4.170 0.008 0.000 0.291 121 I C -1.825 174.237 176.117 -0.092 0.000 1.031 121 I CA -2.303 58.924 61.300 -0.121 0.000 1.293 121 I CB 0.526 38.435 38.000 -0.151 0.000 1.403 121 I HN 0.453 nan 8.210 nan 0.000 0.484 122 P HA 0.291 nan 4.420 nan 0.000 0.276 122 P C -0.010 177.248 177.300 -0.070 0.000 1.252 122 P CA -0.027 63.032 63.100 -0.068 0.000 0.802 122 P CB 1.394 33.058 31.700 -0.060 0.000 1.035 123 N N -2.425 116.242 118.700 -0.055 0.000 1.961 123 N HA -0.226 4.518 4.740 0.008 0.000 0.215 123 N C 0.660 176.139 175.510 -0.051 0.000 0.579 123 N CA 2.350 55.371 53.050 -0.048 0.000 4.210 123 N CB -2.273 36.190 38.487 -0.039 0.000 0.734 123 N HN 0.710 nan 8.380 nan 0.000 0.239 124 A N 2.303 125.088 122.820 -0.059 0.000 2.346 124 A HA 0.513 4.838 4.320 0.008 0.000 0.252 124 A C 0.395 177.945 177.584 -0.057 0.000 1.089 124 A CA 0.480 52.487 52.037 -0.051 0.000 0.797 124 A CB 0.535 19.497 19.000 -0.064 0.000 1.047 124 A HN 0.191 nan 8.150 nan 0.000 0.494 125 K N -0.213 120.159 120.400 -0.047 0.000 2.482 125 K HA 0.534 4.859 4.320 0.008 0.000 0.251 125 K C -0.120 176.457 176.600 -0.038 0.000 0.936 125 K CA 0.257 56.511 56.287 -0.054 0.000 0.791 125 K CB 1.599 34.061 32.500 -0.063 0.000 1.213 125 K HN 1.912 nan 8.250 nan 0.000 0.428 126 G N 3.477 112.247 108.800 -0.050 0.000 2.462 126 G HA2 -0.187 3.777 3.960 0.008 0.000 0.283 126 G HA3 -0.187 3.777 3.960 0.008 0.000 0.283 126 G C -0.044 174.848 174.900 -0.013 0.000 1.043 126 G CA -0.639 44.438 45.100 -0.040 0.000 1.300 126 G HN 0.397 nan 8.290 nan 0.000 0.518 127 I N 2.562 123.113 120.570 -0.032 0.000 2.494 127 I HA 0.129 4.304 4.170 0.008 0.000 0.289 127 I C 1.297 177.442 176.117 0.047 0.000 1.106 127 I CA 0.351 61.650 61.300 -0.002 0.000 1.369 127 I CB 0.034 38.014 38.000 -0.034 0.000 1.410 127 I HN 0.628 nan 8.210 nan 0.000 0.523 128 H N 5.549 124.609 119.070 -0.015 0.000 2.956 128 H HA 0.224 4.785 4.556 0.007 0.000 0.270 128 H C 0.938 176.398 175.328 0.220 0.000 1.318 128 H CA 0.194 56.237 56.048 -0.008 0.000 1.872 128 H CB 0.845 30.627 29.762 0.032 0.000 1.522 128 H HN 0.571 nan 8.280 nan 0.000 0.580 129 G N 1.306 110.098 108.800 -0.013 0.000 2.391 129 G HA2 0.299 4.263 3.960 0.008 0.000 0.234 129 G HA3 0.299 4.263 3.960 0.008 0.000 0.234 129 G C -0.842 174.094 174.900 0.060 0.000 1.284 129 G CA 0.128 45.175 45.100 -0.088 0.000 0.873 129 G HN 0.434 nan 8.290 nan 0.000 0.549 130 L N 1.949 123.199 121.223 0.046 0.000 2.614 130 L HA 0.657 5.002 4.340 0.008 0.000 0.264 130 L C -0.727 176.193 176.870 0.083 0.000 0.940 130 L CA -0.780 54.130 54.840 0.116 0.000 0.903 130 L CB 1.360 43.549 42.059 0.218 0.000 1.306 130 L HN 0.659 nan 8.230 nan 0.000 0.410 131 R N 5.142 125.656 120.500 0.022 0.000 2.604 131 R HA 0.547 4.891 4.340 0.008 0.000 0.270 131 R C -2.929 173.362 176.300 -0.016 0.000 1.052 131 R CA -1.538 54.495 56.100 -0.112 0.000 0.902 131 R CB 2.891 33.083 30.300 -0.180 0.000 1.233 131 R HN 0.365 nan 8.270 nan 0.000 0.455 132 P HA 0.046 nan 4.420 nan 0.000 0.279 132 P C -1.223 175.976 177.300 -0.167 0.000 1.252 132 P CA -0.506 62.543 63.100 -0.085 0.000 0.811 132 P CB 0.952 32.797 31.700 0.241 0.000 1.035 133 Q N 1.360 121.016 119.800 -0.240 0.000 2.364 133 Q HA 0.031 4.375 4.340 0.008 0.000 0.267 133 Q C 0.511 176.341 176.000 -0.284 0.000 0.999 133 Q CA 0.224 55.966 55.803 -0.101 0.000 0.886 133 Q CB 0.590 29.296 28.738 -0.053 0.000 1.243 133 Q HN 0.322 nan 8.270 nan 0.000 0.415 134 K N 2.859 123.049 120.400 -0.350 0.000 2.276 134 K HA 0.102 4.427 4.320 0.008 0.000 0.198 134 K C -0.067 176.552 176.600 0.031 0.000 1.052 134 K CA 0.154 56.114 56.287 -0.545 0.000 0.984 134 K CB 0.611 32.669 32.500 -0.737 0.000 0.836 134 K HN 0.583 nan 8.250 nan 0.000 0.490 135 W N 2.375 123.635 121.300 -0.068 0.000 2.998 135 W HA 0.208 4.873 4.660 0.008 0.000 0.335 135 W C -2.664 173.872 176.519 0.029 0.000 1.110 135 W CA -2.172 55.192 57.345 0.032 0.000 1.230 135 W CB 1.717 31.220 29.460 0.072 0.000 1.405 135 W HN -0.201 nan 8.180 nan 0.000 0.493 136 P HA -0.046 nan 4.420 nan 0.000 0.236 136 P C -0.153 176.882 177.300 -0.442 0.000 1.177 136 P CA 1.083 63.743 63.100 -0.734 0.000 0.773 136 P CB 0.997 32.449 31.700 -0.414 0.000 0.878 137 R N -3.232 117.170 120.500 -0.165 0.000 2.752 137 R HA 0.402 4.747 4.340 0.008 0.000 0.277 137 R C -1.036 175.263 176.300 -0.001 0.000 1.024 137 R CA -0.733 55.337 56.100 -0.049 0.000 0.866 137 R CB -0.327 29.935 30.300 -0.063 0.000 1.278 137 R HN -0.410 nan 8.270 nan 0.000 0.473 138 S N 0.949 116.703 115.700 0.090 0.000 4.120 138 S HA 0.069 4.544 4.470 0.008 0.000 0.215 138 S C 0.360 174.916 174.600 -0.072 0.000 1.347 138 S CA -0.360 57.872 58.200 0.053 0.000 0.889 138 S CB -0.801 62.566 63.200 0.279 0.000 1.585 138 S HN 0.538 nan 8.310 nan 0.000 0.447 139 N N 0.820 119.399 118.700 -0.201 0.000 2.216 139 N HA -0.018 4.726 4.740 0.008 0.000 0.183 139 N C -0.466 174.740 175.510 -0.506 0.000 1.017 139 N CA 0.932 53.765 53.050 -0.362 0.000 0.861 139 N CB 0.138 38.314 38.487 -0.519 0.000 0.986 139 N HN 0.424 nan 8.380 nan 0.000 0.428 140 Y N -0.371 119.681 120.300 -0.413 0.000 2.549 140 Y HA 0.537 5.091 4.550 0.008 0.000 0.339 140 Y C -0.267 175.074 175.900 -0.932 0.000 1.053 140 Y CA -1.080 56.573 58.100 -0.746 0.000 1.105 140 Y CB 1.370 39.188 38.460 -1.070 0.000 1.258 140 Y HN -0.375 nan 8.280 nan 0.000 0.478 141 V N 3.662 123.092 119.914 -0.807 0.000 2.443 141 V HA 0.362 4.487 4.120 0.008 0.000 0.293 141 V C -1.074 174.555 176.094 -0.775 0.000 1.021 141 V CA -0.970 60.873 62.300 -0.761 0.000 0.848 141 V CB 0.646 32.040 31.823 -0.715 0.000 0.998 141 V HN 0.458 nan 8.190 nan 0.000 0.424 142 F N 4.192 123.930 119.950 -0.352 0.000 2.385 142 F HA 0.710 5.242 4.527 0.008 0.000 0.336 142 F C 0.588 176.165 175.800 -0.371 0.000 1.100 142 F CA -0.745 56.966 58.000 -0.482 0.000 1.116 142 F CB 1.263 40.143 39.000 -0.200 0.000 1.166 142 F HN 0.641 nan 8.300 nan 0.000 0.511 143 C N 0.773 119.859 119.300 -0.357 0.000 2.985 143 C HA 0.622 5.087 4.460 0.008 0.000 0.314 143 C C -0.997 173.911 174.990 -0.138 0.000 1.215 143 C CA -1.318 57.600 59.018 -0.166 0.000 1.414 143 C CB 0.826 28.472 27.740 -0.157 0.000 1.842 143 C HN 0.898 nan 8.230 nan 0.000 0.477 144 N N 0.107 118.847 118.700 0.066 0.000 2.456 144 N HA 0.575 5.320 4.740 0.008 0.000 0.288 144 N C 0.003 175.568 175.510 0.092 0.000 1.059 144 N CA -0.241 52.902 53.050 0.156 0.000 0.946 144 N CB 1.431 40.052 38.487 0.223 0.000 1.150 144 N HN 1.068 nan 8.380 nan 0.000 0.479 145 G N 0.526 109.377 108.800 0.085 0.000 2.404 145 G HA2 0.035 3.999 3.960 0.008 0.000 0.316 145 G HA3 0.035 3.999 3.960 0.008 0.000 0.316 145 G C 0.452 175.388 174.900 0.060 0.000 1.074 145 G CA -0.322 44.804 45.100 0.044 0.000 0.989 145 G HN 0.688 nan 8.290 nan 0.000 0.430 146 E N 1.860 122.095 120.200 0.058 0.000 2.158 146 E HA -0.064 4.291 4.350 0.008 0.000 0.191 146 E C -0.164 176.436 176.600 0.000 0.000 0.982 146 E CA 0.409 56.830 56.400 0.036 0.000 0.823 146 E CB 0.241 29.980 29.700 0.064 0.000 0.766 146 E HN 0.443 nan 8.360 nan 0.000 0.468 147 D N 1.779 122.185 120.400 0.009 0.000 2.225 147 D HA 0.102 4.747 4.640 0.008 0.000 0.248 147 D C -0.687 175.621 176.300 0.015 0.000 1.096 147 D CA -0.109 53.899 54.000 0.014 0.000 0.863 147 D CB 1.423 42.226 40.800 0.004 0.000 1.156 147 D HN 0.016 nan 8.370 nan 0.000 0.450 148 E N 0.842 121.076 120.200 0.057 0.000 2.366 148 E HA 0.345 4.700 4.350 0.008 0.000 0.266 148 E C -0.282 176.309 176.600 -0.014 0.000 1.015 148 E CA 0.197 56.662 56.400 0.108 0.000 0.906 148 E CB 0.669 30.521 29.700 0.252 0.000 0.979 148 E HN 0.152 nan 8.360 nan 0.000 0.443 149 T N 3.598 118.053 114.554 -0.164 0.000 2.932 149 T HA 0.395 4.750 4.350 0.008 0.000 0.318 149 T C -2.651 171.800 174.700 -0.415 0.000 1.265 149 T CA -1.573 60.250 62.100 -0.461 0.000 1.036 149 T CB 1.722 70.443 68.868 -0.245 0.000 1.209 149 T HN 0.157 nan 8.240 nan 0.000 0.484 150 P HA 0.209 nan 4.420 nan 0.000 0.268 150 P C 0.968 178.202 177.300 -0.111 0.000 1.205 150 P CA -0.287 62.684 63.100 -0.215 0.000 0.771 150 P CB 0.578 32.173 31.700 -0.175 0.000 0.858 151 L N 2.620 123.822 121.223 -0.035 0.000 2.042 151 L HA -0.107 4.237 4.340 0.008 0.000 0.210 151 L C 0.501 177.355 176.870 -0.027 0.000 1.076 151 L CA 1.620 56.450 54.840 -0.018 0.000 0.749 151 L CB 0.027 42.094 42.059 0.012 0.000 0.893 151 L HN 0.138 nan 8.230 nan 0.000 0.432 152 V N 0.675 120.575 119.914 -0.023 0.000 2.259 152 V HA 0.121 4.246 4.120 0.008 0.000 0.267 152 V C -0.176 175.896 176.094 -0.037 0.000 1.051 152 V CA -0.462 61.826 62.300 -0.021 0.000 0.830 152 V CB 0.716 32.537 31.823 -0.003 0.000 1.080 152 V HN 0.224 nan 8.190 nan 0.000 0.467 153 N N 3.519 122.185 118.700 -0.056 0.000 2.968 153 N HA 0.100 4.845 4.740 0.008 0.000 0.271 153 N C 0.581 176.064 175.510 -0.045 0.000 1.174 153 N CA -0.268 52.738 53.050 -0.073 0.000 1.096 153 N CB 0.372 38.798 38.487 -0.101 0.000 1.403 153 N HN 0.722 nan 8.380 nan 0.000 0.522 154 D N 0.096 120.480 120.400 -0.026 0.000 2.433 154 D HA 0.212 4.857 4.640 0.008 0.000 0.211 154 D C 1.188 177.486 176.300 -0.002 0.000 1.114 154 D CA 0.048 54.042 54.000 -0.010 0.000 0.837 154 D CB -0.176 40.623 40.800 -0.002 0.000 0.984 154 D HN 0.287 nan 8.370 nan 0.000 0.505 155 G N 0.372 109.169 108.800 -0.005 0.000 2.176 155 G HA2 -0.338 3.627 3.960 0.008 0.000 0.253 155 G HA3 -0.338 3.627 3.960 0.008 0.000 0.253 155 G C 1.112 176.024 174.900 0.020 0.000 0.979 155 G CA 0.871 45.976 45.100 0.008 0.000 0.641 155 G HN 0.647 nan 8.290 nan 0.000 0.530 156 T N -1.918 112.648 114.554 0.019 0.000 3.040 156 T HA 0.217 4.572 4.350 0.008 0.000 0.250 156 T C 1.112 175.833 174.700 0.035 0.000 1.058 156 T CA 1.105 63.220 62.100 0.025 0.000 0.988 156 T CB -0.046 68.835 68.868 0.020 0.000 0.993 156 T HN 0.745 nan 8.240 nan 0.000 0.519 157 N N 0.188 118.914 118.700 0.044 0.000 2.433 157 N HA 0.314 5.059 4.740 0.008 0.000 0.270 157 N C 0.890 176.473 175.510 0.121 0.000 1.354 157 N CA -0.464 52.627 53.050 0.069 0.000 0.889 157 N CB -0.238 38.287 38.487 0.062 0.000 1.285 157 N HN 0.267 nan 8.380 nan 0.000 0.503 158 M N -0.161 119.506 119.600 0.111 0.000 2.394 158 M HA 0.034 4.519 4.480 0.008 0.000 0.264 158 M C 0.948 177.368 176.300 0.201 0.000 1.073 158 M CA 1.274 56.680 55.300 0.178 0.000 1.111 158 M CB -0.127 32.539 32.600 0.111 0.000 1.401 158 M HN 0.255 nan 8.290 nan 0.000 0.448 159 E N 0.134 120.400 120.200 0.110 0.000 2.371 159 E HA -0.095 4.259 4.350 0.008 0.000 0.194 159 E C 0.236 176.846 176.600 0.017 0.000 1.012 159 E CA 0.279 56.711 56.400 0.053 0.000 0.860 159 E CB -0.025 29.694 29.700 0.032 0.000 0.811 159 E HN 0.279 nan 8.360 nan 0.000 0.502 160 D N 1.107 121.544 120.400 0.062 0.000 2.688 160 D HA 0.008 4.653 4.640 0.008 0.000 0.228 160 D C 0.924 177.195 176.300 -0.049 0.000 1.116 160 D CA -0.058 53.958 54.000 0.027 0.000 1.023 160 D CB 0.304 41.145 40.800 0.068 0.000 1.100 160 D HN -0.178 nan 8.370 nan 0.000 0.487 161 V N 2.050 121.797 119.914 -0.277 0.000 2.469 161 V HA -0.239 3.886 4.120 0.008 0.000 0.251 161 V C 2.146 178.008 176.094 -0.385 0.000 1.064 161 V CA 1.747 63.628 62.300 -0.698 0.000 1.066 161 V CB -0.684 30.824 31.823 -0.524 0.000 0.667 161 V HN 0.618 nan 8.190 nan 0.000 0.461 162 A N -1.299 121.423 122.820 -0.163 0.000 2.081 162 A HA 0.098 4.423 4.320 0.008 0.000 0.213 162 A C 0.317 177.898 177.584 -0.004 0.000 1.374 162 A CA 0.069 52.062 52.037 -0.074 0.000 1.203 162 A CB -1.324 17.649 19.000 -0.046 0.000 0.786 162 A HN 0.656 nan 8.150 nan 0.000 0.535 163 Y N -3.938 116.368 120.300 0.011 0.000 2.510 163 Y HA -0.188 4.367 4.550 0.008 0.000 0.021 163 Y C 0.247 176.159 175.900 0.019 0.000 1.705 163 Y CA 0.162 58.270 58.100 0.013 0.000 1.417 163 Y CB -0.553 37.913 38.460 0.010 0.000 2.062 163 Y HN 0.799 nan 8.280 nan 0.000 0.254 164 V N -0.720 119.283 119.914 0.148 0.000 3.159 164 V HA 0.741 4.865 4.120 0.008 0.000 0.308 164 V C -0.974 175.168 176.094 0.080 0.000 1.190 164 V CA -1.173 61.190 62.300 0.105 0.000 1.037 164 V CB 2.339 34.212 31.823 0.083 0.000 1.060 164 V HN 0.690 nan 8.190 nan 0.000 0.437 165 N N 0.178 118.935 118.700 0.095 0.000 2.335 165 N HA 0.786 5.530 4.740 0.008 0.000 0.304 165 N C -1.536 174.043 175.510 0.114 0.000 1.135 165 N CA -0.353 52.752 53.050 0.091 0.000 0.817 165 N CB 2.443 40.991 38.487 0.100 0.000 1.294 165 N HN 0.651 nan 8.380 nan 0.000 0.497 166 V N 2.094 122.066 119.914 0.097 0.000 2.588 166 V HA 0.418 4.542 4.120 0.008 0.000 0.304 166 V C -0.785 175.383 176.094 0.123 0.000 1.042 166 V CA -0.831 61.529 62.300 0.099 0.000 0.877 166 V CB 1.590 33.428 31.823 0.025 0.000 0.996 166 V HN 0.520 nan 8.190 nan 0.000 0.425 167 F N 3.184 123.111 119.950 -0.038 0.000 2.421 167 F HA 0.760 5.291 4.527 0.008 0.000 0.337 167 F C 0.220 175.892 175.800 -0.213 0.000 1.105 167 F CA 0.045 57.944 58.000 -0.169 0.000 1.049 167 F CB 1.757 40.514 39.000 -0.405 0.000 1.139 167 F HN 0.508 nan 8.300 nan 0.000 0.479 168 T N 4.950 118.918 114.554 -0.975 0.000 2.876 168 T HA 0.746 5.100 4.350 0.008 0.000 0.289 168 T C -1.023 172.984 174.700 -1.155 0.000 1.014 168 T CA -0.626 60.971 62.100 -0.840 0.000 0.986 168 T CB 1.500 70.043 68.868 -0.542 0.000 1.021 168 T HN 0.770 nan 8.240 nan 0.000 0.458 169 A N 2.597 124.687 122.820 -1.216 0.000 2.273 169 A HA 0.724 5.049 4.320 0.008 0.000 0.315 169 A C -0.352 176.612 177.584 -1.033 0.000 1.256 169 A CA -0.583 50.619 52.037 -1.392 0.000 0.851 169 A CB 0.536 17.948 19.000 -2.647 0.000 1.172 169 A HN 0.678 nan 8.150 nan 0.000 0.508 170 V N 2.895 122.315 119.914 -0.824 0.000 2.481 170 V HA 0.186 4.311 4.120 0.008 0.000 0.286 170 V C 0.133 175.911 176.094 -0.527 0.000 1.042 170 V CA -0.658 61.213 62.300 -0.715 0.000 0.928 170 V CB 1.667 32.937 31.823 -0.922 0.000 0.986 170 V HN 0.923 nan 8.190 nan 0.000 0.462 171 D N 3.875 124.036 120.400 -0.398 0.000 2.342 171 D HA 0.168 4.813 4.640 0.008 0.000 0.260 171 D C 1.002 177.183 176.300 -0.198 0.000 1.278 171 D CA 0.289 54.141 54.000 -0.248 0.000 0.910 171 D CB 1.737 42.433 40.800 -0.174 0.000 1.079 171 D HN 0.646 nan 8.370 nan 0.000 0.496 172 A N 4.364 127.077 122.820 -0.178 0.000 2.070 172 A HA -0.157 4.167 4.320 0.008 0.000 0.220 172 A C 1.619 179.273 177.584 0.117 0.000 1.159 172 A CA 1.068 53.105 52.037 0.001 0.000 0.656 172 A CB 0.097 19.008 19.000 -0.149 0.000 0.800 172 A HN 0.583 nan 8.150 nan 0.000 0.453 173 D N -0.582 119.842 120.400 0.040 0.000 2.201 173 D HA -0.006 4.638 4.640 0.008 0.000 0.209 173 D C 1.629 177.957 176.300 0.047 0.000 0.961 173 D CA 0.940 54.970 54.000 0.050 0.000 0.861 173 D CB -0.126 40.697 40.800 0.037 0.000 0.997 173 D HN 0.432 nan 8.370 nan 0.000 0.486 174 K N -0.422 120.000 120.400 0.038 0.000 2.379 174 K HA -0.001 4.324 4.320 0.008 0.000 0.194 174 K C 0.220 176.894 176.600 0.123 0.000 1.031 174 K CA -0.270 56.043 56.287 0.044 0.000 1.037 174 K CB 0.854 33.350 32.500 -0.007 0.000 0.824 174 K HN 0.179 nan 8.250 nan 0.000 0.516 175 W N 2.612 123.818 121.300 -0.156 0.000 6.111 175 W HA -0.269 4.396 4.660 0.007 0.000 0.409 175 W C -1.128 175.315 176.519 -0.126 0.000 1.586 175 W CA 0.651 57.901 57.345 -0.158 0.000 1.027 175 W CB -0.666 28.710 29.460 -0.140 0.000 2.784 175 W HN 0.134 nan 8.180 nan 0.000 1.485 176 E N -0.359 119.676 120.200 -0.275 0.000 2.416 176 E HA 0.350 4.705 4.350 0.008 0.000 0.273 176 E C -0.420 175.971 176.600 -0.349 0.000 0.935 176 E CA -0.900 55.344 56.400 -0.259 0.000 0.784 176 E CB 1.962 31.581 29.700 -0.135 0.000 1.301 176 E HN -0.141 nan 8.360 nan 0.000 0.454 177 V N 1.747 121.472 119.914 -0.316 0.000 2.572 177 V HA 0.098 4.223 4.120 0.008 0.000 0.291 177 V C 1.113 177.029 176.094 -0.296 0.000 1.039 177 V CA 0.814 62.902 62.300 -0.353 0.000 1.055 177 V CB 0.887 32.535 31.823 -0.290 0.000 0.969 177 V HN 0.894 nan 8.190 nan 0.000 0.482 178 A N 5.950 128.537 122.820 -0.389 0.000 1.871 178 A HA 0.282 4.607 4.320 0.008 0.000 0.211 178 A C 0.633 178.112 177.584 -0.176 0.000 1.207 178 A CA 0.745 52.615 52.037 -0.278 0.000 0.620 178 A CB 0.306 19.108 19.000 -0.329 0.000 0.860 178 A HN 0.952 nan 8.150 nan 0.000 0.450 179 W N -2.875 118.272 121.300 -0.255 0.000 2.982 179 W HA 0.656 5.320 4.660 0.008 0.000 0.344 179 W C -1.695 174.643 176.519 -0.302 0.000 1.215 179 W CA -0.772 56.402 57.345 -0.285 0.000 1.182 179 W CB 0.350 29.641 29.460 -0.281 0.000 1.437 179 W HN 0.120 nan 8.180 nan 0.000 0.570 180 Q N 0.747 120.658 119.800 0.185 0.000 2.456 180 Q HA 0.656 5.000 4.340 0.008 0.000 0.283 180 Q C -1.444 174.644 176.000 0.147 0.000 1.084 180 Q CA -1.108 54.748 55.803 0.088 0.000 0.801 180 Q CB 3.507 32.220 28.738 -0.041 0.000 1.434 180 Q HN 0.276 nan 8.270 nan 0.000 0.419 181 V N 1.985 121.998 119.914 0.165 0.000 2.577 181 V HA 0.403 4.527 4.120 0.008 0.000 0.303 181 V C -0.580 175.637 176.094 0.205 0.000 1.042 181 V CA -0.744 61.655 62.300 0.166 0.000 0.872 181 V CB 1.656 33.643 31.823 0.274 0.000 0.998 181 V HN 0.613 nan 8.190 nan 0.000 0.423 182 L N 5.352 126.677 121.223 0.169 0.000 2.371 182 L HA 0.677 5.022 4.340 0.008 0.000 0.272 182 L C -0.014 176.998 176.870 0.235 0.000 1.124 182 L CA -0.303 54.640 54.840 0.172 0.000 0.816 182 L CB 1.406 43.544 42.059 0.131 0.000 1.129 182 L HN 0.640 nan 8.230 nan 0.000 0.448 183 V N -0.684 119.373 119.914 0.238 0.000 3.102 183 V HA 0.593 4.718 4.120 0.008 0.000 0.312 183 V C -0.199 176.031 176.094 0.228 0.000 1.135 183 V CA -0.708 61.765 62.300 0.288 0.000 1.022 183 V CB 2.015 34.041 31.823 0.337 0.000 1.056 183 V HN 0.659 nan 8.190 nan 0.000 0.436 184 S N 1.529 117.373 115.700 0.240 0.000 2.475 184 S HA 0.813 5.288 4.470 0.008 0.000 0.281 184 S C 0.393 175.121 174.600 0.213 0.000 1.198 184 S CA 0.426 58.680 58.200 0.090 0.000 1.063 184 S CB 0.498 63.581 63.200 -0.196 0.000 0.972 184 S HN 2.272 nan 8.310 nan 0.000 0.486 185 G N 3.354 112.242 108.800 0.147 0.000 2.746 185 G HA2 -0.182 3.783 3.960 0.008 0.000 0.685 185 G HA3 -0.182 3.783 3.960 0.008 0.000 0.685 185 G C -0.450 174.502 174.900 0.087 0.000 1.350 185 G CA -0.373 44.804 45.100 0.129 0.000 0.837 185 G HN 0.961 nan 8.290 nan 0.000 0.564 186 N N -1.372 117.303 118.700 -0.042 0.000 2.418 186 N HA 0.724 5.468 4.740 0.008 0.000 0.283 186 N C -0.025 175.447 175.510 -0.064 0.000 1.267 186 N CA -0.983 52.016 53.050 -0.085 0.000 0.975 186 N CB 0.991 39.330 38.487 -0.247 0.000 1.167 186 N HN 0.680 nan 8.380 nan 0.000 0.581 187 L N -0.270 120.934 121.223 -0.032 0.000 2.385 187 L HA 0.338 4.683 4.340 0.008 0.000 0.273 187 L C -0.016 176.906 176.870 0.087 0.000 0.990 187 L CA -0.695 54.185 54.840 0.068 0.000 0.821 187 L CB 1.750 43.919 42.059 0.182 0.000 1.279 187 L HN 0.746 nan 8.230 nan 0.000 0.412 188 D N 1.146 121.640 120.400 0.157 0.000 2.818 188 D HA 0.164 4.809 4.640 0.008 0.000 0.250 188 D C -0.038 176.451 176.300 0.316 0.000 1.496 188 D CA 0.375 54.581 54.000 0.344 0.000 1.192 188 D CB 0.542 41.589 40.800 0.411 0.000 0.963 188 D HN 0.570 nan 8.370 nan 0.000 0.259 189 N N -1.386 117.412 118.700 0.164 0.000 2.459 189 N HA 0.543 5.288 4.740 0.008 0.000 0.288 189 N C -0.763 174.808 175.510 0.102 0.000 1.186 189 N CA -0.653 52.420 53.050 0.038 0.000 0.917 189 N CB 2.244 40.697 38.487 -0.057 0.000 1.219 189 N HN 0.443 nan 8.380 nan 0.000 0.525 190 C N -1.351 118.005 119.300 0.093 0.000 3.171 190 C HA 0.777 5.242 4.460 0.008 0.000 0.308 190 C C -1.255 173.840 174.990 0.174 0.000 1.334 190 C CA -0.760 58.367 59.018 0.181 0.000 1.473 190 C CB 1.760 29.652 27.740 0.254 0.000 1.866 190 C HN 0.680 nan 8.230 nan 0.000 0.465 191 D N -0.730 119.819 120.400 0.248 0.000 2.759 191 D HA 0.812 5.457 4.640 0.008 0.000 0.321 191 D C -0.956 175.333 176.300 -0.020 0.000 1.267 191 D CA 0.162 54.301 54.000 0.231 0.000 0.933 191 D CB 2.199 43.248 40.800 0.416 0.000 1.431 191 D HN 1.271 nan 8.370 nan 0.000 0.504 192 A N 0.172 122.982 122.820 -0.016 0.000 2.532 192 A HA 0.631 4.956 4.320 0.008 0.000 0.290 192 A C -0.628 176.971 177.584 0.025 0.000 1.143 192 A CA -0.503 51.356 52.037 -0.296 0.000 0.728 192 A CB 1.334 20.324 19.000 -0.017 0.000 1.317 192 A HN 0.567 nan 8.150 nan 0.000 0.414 193 D N -1.107 119.353 120.400 0.100 0.000 2.478 193 D HA 0.185 4.830 4.640 0.008 0.000 0.274 193 D C -0.302 176.058 176.300 0.100 0.000 1.234 193 D CA 0.087 54.296 54.000 0.348 0.000 1.069 193 D CB 0.272 41.394 40.800 0.537 0.000 1.113 193 D HN 0.448 nan 8.370 nan 0.000 0.571 194 Y N -1.326 119.056 120.300 0.137 0.000 2.507 194 Y HA 0.205 4.760 4.550 0.007 0.000 0.254 194 Y C 1.303 177.156 175.900 -0.078 0.000 1.171 194 Y CA -0.088 58.056 58.100 0.073 0.000 1.238 194 Y CB 0.679 39.143 38.460 0.007 0.000 1.148 194 Y HN 0.372 nan 8.280 nan 0.000 0.525 195 E N -1.363 118.867 120.200 0.051 0.000 2.539 195 E HA 0.219 4.573 4.350 0.008 0.000 0.215 195 E C 1.433 178.078 176.600 0.074 0.000 0.965 195 E CA 0.453 56.759 56.400 -0.156 0.000 1.019 195 E CB 0.891 30.509 29.700 -0.137 0.000 1.059 195 E HN 0.359 nan 8.360 nan 0.000 0.496 196 G N 2.409 111.303 108.800 0.157 0.000 2.143 196 G HA2 -0.332 3.633 3.960 0.008 0.000 0.249 196 G HA3 -0.332 3.633 3.960 0.008 0.000 0.249 196 G C 0.865 175.780 174.900 0.026 0.000 0.981 196 G CA 0.690 45.894 45.100 0.172 0.000 0.665 196 G HN 0.199 nan 8.290 nan 0.000 0.528 197 K N -1.638 118.666 120.400 -0.160 0.000 2.314 197 K HA 0.208 4.532 4.320 0.008 0.000 0.198 197 K C 0.626 176.751 176.600 -0.791 0.000 1.045 197 K CA 0.900 56.821 56.287 -0.610 0.000 0.988 197 K CB 0.271 32.186 32.500 -0.974 0.000 0.783 197 K HN 0.567 nan 8.250 nan 0.000 0.484 198 W N -0.230 121.078 121.300 0.013 0.000 3.047 198 W HA 0.607 5.272 4.660 0.009 0.000 0.341 198 W C -1.194 175.044 176.519 -0.470 0.000 1.225 198 W CA -1.100 56.170 57.345 -0.125 0.000 1.150 198 W CB 1.060 30.562 29.460 0.071 0.000 1.470 198 W HN -0.264 nan 8.180 nan 0.000 0.578 199 A N 1.169 123.751 122.820 -0.397 0.000 2.549 199 A HA 0.944 5.269 4.320 0.008 0.000 0.297 199 A C -1.919 175.293 177.584 -0.620 0.000 1.061 199 A CA -0.743 50.779 52.037 -0.859 0.000 0.690 199 A CB 0.899 19.242 19.000 -1.094 0.000 1.287 199 A HN 0.715 nan 8.150 nan 0.000 0.402 200 F N -0.600 119.352 119.950 0.004 0.000 2.619 200 F HA 0.836 5.369 4.527 0.008 0.000 0.308 200 F C -0.029 175.763 175.800 -0.013 0.000 1.097 200 F CA -1.029 56.931 58.000 -0.067 0.000 0.953 200 F CB 1.792 40.748 39.000 -0.074 0.000 1.287 200 F HN 0.365 nan 8.300 nan 0.000 0.446 201 S N -0.016 115.770 115.700 0.143 0.000 2.549 201 S HA 0.706 5.181 4.470 0.008 0.000 0.280 201 S C -0.710 173.945 174.600 0.093 0.000 1.109 201 S CA -0.813 57.477 58.200 0.150 0.000 0.905 201 S CB 2.222 65.538 63.200 0.193 0.000 1.081 201 S HN 0.694 nan 8.310 nan 0.000 0.477 202 T N 1.990 116.606 114.554 0.102 0.000 2.874 202 T HA 0.600 4.955 4.350 0.008 0.000 0.281 202 T C -0.190 174.533 174.700 0.038 0.000 0.994 202 T CA -0.298 61.842 62.100 0.068 0.000 1.015 202 T CB 1.244 70.161 68.868 0.082 0.000 1.028 202 T HN 0.492 nan 8.240 nan 0.000 0.523 203 S N 0.419 116.080 115.700 -0.065 0.000 2.619 203 S HA 0.406 4.881 4.470 0.008 0.000 0.280 203 S C -0.180 174.330 174.600 -0.150 0.000 1.150 203 S CA -0.797 57.287 58.200 -0.194 0.000 0.978 203 S CB 0.440 63.374 63.200 -0.444 0.000 1.041 203 S HN 0.725 nan 8.310 nan 0.000 0.485 204 Y N 3.577 123.844 120.300 -0.054 0.000 2.458 204 Y HA 0.535 5.090 4.550 0.009 0.000 0.254 204 Y C 0.594 176.464 175.900 -0.049 0.000 1.120 204 Y CA -0.192 57.881 58.100 -0.045 0.000 1.282 204 Y CB -0.090 38.370 38.460 0.001 0.000 1.109 204 Y HN 0.544 nan 8.280 nan 0.000 0.526 205 N N 1.067 119.663 118.700 -0.174 0.000 2.818 205 N HA 0.094 4.839 4.740 0.008 0.000 0.301 205 N C 0.568 176.028 175.510 -0.085 0.000 1.821 205 N CA 0.302 53.312 53.050 -0.066 0.000 0.930 205 N CB 0.246 38.673 38.487 -0.101 0.000 1.263 205 N HN 0.301 nan 8.380 nan 0.000 0.487 206 S N -0.003 115.645 115.700 -0.086 0.000 2.481 206 S HA -0.058 4.417 4.470 0.008 0.000 0.231 206 S C 1.018 175.627 174.600 0.015 0.000 0.996 206 S CA 0.627 58.808 58.200 -0.032 0.000 0.942 206 S CB -0.116 63.057 63.200 -0.045 0.000 0.768 206 S HN 0.386 nan 8.310 nan 0.000 0.520 207 E N 1.445 121.646 120.200 0.001 0.000 2.482 207 E HA 0.177 4.531 4.350 0.008 0.000 0.196 207 E C 0.214 176.811 176.600 -0.005 0.000 1.047 207 E CA 0.038 56.438 56.400 0.000 0.000 0.869 207 E CB -0.397 29.306 29.700 0.004 0.000 0.836 207 E HN 0.528 nan 8.360 nan 0.000 0.520 208 K N -0.274 120.125 120.400 -0.001 0.000 3.071 208 K HA -0.164 4.161 4.320 0.008 0.000 0.265 208 K C 0.357 176.944 176.600 -0.020 0.000 1.060 208 K CA 0.303 56.589 56.287 -0.003 0.000 0.767 208 K CB -1.932 30.564 32.500 -0.006 0.000 1.241 208 K HN 0.328 nan 8.250 nan 0.000 0.486 209 G N -0.115 108.683 108.800 -0.003 0.000 2.537 209 G HA2 0.392 4.356 3.960 0.008 0.000 0.273 209 G HA3 0.392 4.356 3.960 0.008 0.000 0.273 209 G C 0.799 175.700 174.900 0.002 0.000 1.189 209 G CA -0.652 44.444 45.100 -0.008 0.000 0.881 209 G HN 0.093 nan 8.290 nan 0.000 0.535 210 M N 0.144 119.738 119.600 -0.009 0.000 2.308 210 M HA 0.168 4.653 4.480 0.008 0.000 0.269 210 M C 0.882 177.198 176.300 0.026 0.000 1.040 210 M CA 0.273 55.578 55.300 0.007 0.000 1.024 210 M CB -0.129 32.454 32.600 -0.028 0.000 1.465 210 M HN 0.668 nan 8.290 nan 0.000 0.517 211 T N -2.839 111.728 114.554 0.022 0.000 2.887 211 T HA 0.490 4.844 4.350 0.008 0.000 0.292 211 T C 0.658 175.375 174.700 0.027 0.000 1.087 211 T CA -0.817 61.297 62.100 0.023 0.000 1.009 211 T CB 1.908 70.784 68.868 0.012 0.000 1.203 211 T HN -0.030 nan 8.240 nan 0.000 0.518 212 L N 1.381 122.616 121.223 0.020 0.000 1.989 212 L HA 0.180 4.524 4.340 0.008 0.000 0.211 212 L C -0.969 175.907 176.870 0.011 0.000 1.071 212 L CA 1.882 56.730 54.840 0.013 0.000 0.749 212 L CB -1.794 40.265 42.059 0.001 0.000 0.890 212 L HN 0.539 nan 8.230 nan 0.000 0.431 213 P HA -0.177 nan 4.420 nan 0.000 0.215 213 P C 1.308 178.613 177.300 0.008 0.000 1.153 213 P CA 1.768 64.871 63.100 0.005 0.000 0.853 213 P CB -0.042 31.660 31.700 0.003 0.000 0.788 214 E N -1.010 119.195 120.200 0.010 0.000 2.106 214 E HA -0.084 4.271 4.350 0.008 0.000 0.192 214 E C 1.827 178.440 176.600 0.021 0.000 0.984 214 E CA 1.011 57.416 56.400 0.009 0.000 0.806 214 E CB -0.468 29.233 29.700 0.002 0.000 0.750 214 E HN 0.282 nan 8.360 nan 0.000 0.458 215 M N 0.352 119.976 119.600 0.040 0.000 2.630 215 M HA -0.036 4.449 4.480 0.008 0.000 0.254 215 M C 1.271 177.610 176.300 0.064 0.000 1.092 215 M CA 1.009 56.353 55.300 0.075 0.000 1.087 215 M CB 0.096 32.774 32.600 0.130 0.000 1.453 215 M HN 0.103 nan 8.290 nan 0.000 0.509 216 T N -4.448 110.124 114.554 0.031 0.000 3.170 216 T HA 0.454 4.809 4.350 0.008 0.000 0.288 216 T C 1.325 176.031 174.700 0.009 0.000 0.992 216 T CA 0.177 62.288 62.100 0.017 0.000 0.909 216 T CB 0.262 69.131 68.868 0.001 0.000 1.133 216 T HN 0.184 nan 8.240 nan 0.000 0.530 217 A N 1.636 124.462 122.820 0.010 0.000 1.929 217 A HA 0.665 4.989 4.320 0.008 0.000 0.216 217 A C 1.623 179.209 177.584 0.003 0.000 1.176 217 A CA 0.662 52.701 52.037 0.004 0.000 0.628 217 A CB -0.892 18.109 19.000 0.001 0.000 0.816 217 A HN 0.837 nan 8.150 nan 0.000 0.444 218 A N -0.007 122.816 122.820 0.005 0.000 2.407 218 A HA 0.412 4.737 4.320 0.008 0.000 0.248 218 A C 0.627 178.214 177.584 0.004 0.000 1.082 218 A CA 0.055 52.094 52.037 0.004 0.000 0.785 218 A CB 0.156 19.159 19.000 0.006 0.000 1.020 218 A HN 0.508 nan 8.150 nan 0.000 0.489 219 E N 0.768 120.970 120.200 0.003 0.000 2.400 219 E HA 0.094 4.448 4.350 0.008 0.000 0.195 219 E C -0.408 176.195 176.600 0.005 0.000 1.012 219 E CA 0.516 56.917 56.400 0.003 0.000 0.875 219 E CB 0.158 29.859 29.700 0.001 0.000 0.859 219 E HN 0.614 nan 8.360 nan 0.000 0.498 220 M N 1.082 120.687 119.600 0.008 0.000 2.267 220 M HA 0.277 4.761 4.480 0.008 0.000 0.289 220 M C -0.763 175.548 176.300 0.019 0.000 1.043 220 M CA -0.336 54.972 55.300 0.014 0.000 0.928 220 M CB 2.233 34.844 32.600 0.018 0.000 1.613 220 M HN -0.105 nan 8.290 nan 0.000 0.450 221 D N 1.544 121.945 120.400 0.001 0.000 2.733 221 D HA 0.536 5.181 4.640 0.008 0.000 0.239 221 D C -0.134 176.171 176.300 0.007 0.000 1.225 221 D CA 0.320 54.286 54.000 -0.057 0.000 1.168 221 D CB 0.759 41.483 40.800 -0.127 0.000 1.110 221 D HN 0.762 nan 8.370 nan 0.000 0.440 222 H N -1.637 117.452 119.070 0.032 0.000 2.868 222 H HA 0.394 4.954 4.556 0.008 0.000 0.278 222 H C -1.274 174.048 175.328 -0.010 0.000 1.454 222 H CA -0.787 55.271 56.048 0.016 0.000 1.145 222 H CB 0.510 30.309 29.762 0.062 0.000 1.808 222 H HN 0.309 nan 8.280 nan 0.000 0.500 223 I N 0.088 120.769 120.570 0.185 0.000 2.569 223 I HA 0.665 4.840 4.170 0.008 0.000 0.296 223 I C -1.068 174.990 176.117 -0.098 0.000 1.028 223 I CA -1.224 60.108 61.300 0.054 0.000 1.082 223 I CB 2.244 40.223 38.000 -0.035 0.000 1.264 223 I HN 0.280 nan 8.210 nan 0.000 0.429 224 V N 6.066 125.825 119.914 -0.259 0.000 2.398 224 V HA 0.374 4.498 4.120 0.008 0.000 0.286 224 V C 0.193 175.762 176.094 -0.874 0.000 1.026 224 V CA -0.674 61.152 62.300 -0.790 0.000 0.868 224 V CB 1.448 32.684 31.823 -0.978 0.000 0.982 224 V HN 0.583 nan 8.190 nan 0.000 0.443 225 V N 5.587 124.998 119.914 -0.837 0.000 2.407 225 V HA 0.436 4.561 4.120 0.008 0.000 0.278 225 V C -0.434 175.354 176.094 -0.509 0.000 1.037 225 V CA -0.330 61.632 62.300 -0.564 0.000 0.900 225 V CB 1.050 32.509 31.823 -0.605 0.000 0.983 225 V HN 0.642 nan 8.190 nan 0.000 0.459 226 F N 3.347 123.234 119.950 -0.105 0.000 2.405 226 F HA 0.372 4.904 4.527 0.008 0.000 0.355 226 F C 0.814 176.668 175.800 0.090 0.000 1.121 226 F CA -0.649 57.312 58.000 -0.065 0.000 1.112 226 F CB 0.841 39.662 39.000 -0.298 0.000 1.126 226 F HN 0.407 nan 8.300 nan 0.000 0.481 227 N N 4.967 123.790 118.700 0.205 0.000 2.555 227 N HA 0.062 4.807 4.740 0.008 0.000 0.244 227 N C 1.160 176.625 175.510 -0.075 0.000 1.114 227 N CA -0.008 52.987 53.050 -0.092 0.000 0.963 227 N CB 0.221 38.487 38.487 -0.369 0.000 1.276 227 N HN 0.473 nan 8.380 nan 0.000 0.510 228 I N 2.051 122.566 120.570 -0.092 0.000 2.194 228 I HA -0.286 3.888 4.170 0.008 0.000 0.246 228 I C 2.201 178.277 176.117 -0.070 0.000 1.093 228 I CA 1.026 62.309 61.300 -0.028 0.000 1.355 228 I CB -1.693 36.368 38.000 0.101 0.000 1.046 228 I HN 0.465 nan 8.210 nan 0.000 0.413 229 A N 0.542 123.286 122.820 -0.126 0.000 1.908 229 A HA -0.189 4.136 4.320 0.008 0.000 0.218 229 A C 2.217 179.783 177.584 -0.030 0.000 1.181 229 A CA 1.514 53.506 52.037 -0.076 0.000 0.627 229 A CB -0.446 18.482 19.000 -0.120 0.000 0.818 229 A HN 0.415 nan 8.150 nan 0.000 0.445 230 E N -0.198 120.000 120.200 -0.004 0.000 2.107 230 E HA -0.094 4.261 4.350 0.008 0.000 0.191 230 E C 1.996 178.707 176.600 0.185 0.000 0.982 230 E CA 0.915 57.380 56.400 0.109 0.000 0.809 230 E CB -0.348 29.432 29.700 0.134 0.000 0.756 230 E HN 0.744 nan 8.360 nan 0.000 0.459 231 I N 1.185 121.757 120.570 0.004 0.000 2.252 231 I HA -0.239 3.936 4.170 0.008 0.000 0.245 231 I C 2.247 178.074 176.117 -0.484 0.000 1.102 231 I CA 1.135 62.180 61.300 -0.425 0.000 1.385 231 I CB -0.221 37.210 38.000 -0.949 0.000 1.064 231 I HN 0.050 nan 8.210 nan 0.000 0.414 232 E N 0.729 120.733 120.200 -0.327 0.000 2.110 232 E HA -0.263 4.091 4.350 0.008 0.000 0.193 232 E C 2.124 178.691 176.600 -0.054 0.000 0.988 232 E CA 0.981 57.283 56.400 -0.163 0.000 0.804 232 E CB -0.035 29.676 29.700 0.019 0.000 0.745 232 E HN 0.356 nan 8.360 nan 0.000 0.458 233 K N 0.844 121.238 120.400 -0.009 0.000 2.026 233 K HA -0.152 4.173 4.320 0.008 0.000 0.208 233 K C 2.149 178.789 176.600 0.067 0.000 1.048 233 K CA 1.272 57.584 56.287 0.041 0.000 0.929 233 K CB -0.112 32.425 32.500 0.062 0.000 0.713 233 K HN 0.072 nan 8.250 nan 0.000 0.439 234 A N 1.392 124.275 122.820 0.105 0.000 1.902 234 A HA -0.124 4.201 4.320 0.008 0.000 0.217 234 A C 2.035 179.695 177.584 0.128 0.000 1.181 234 A CA 1.230 53.356 52.037 0.149 0.000 0.623 234 A CB -0.462 18.709 19.000 0.285 0.000 0.818 234 A HN 0.303 nan 8.150 nan 0.000 0.443 235 I N -0.040 120.549 120.570 0.031 0.000 2.226 235 I HA -0.221 3.953 4.170 0.008 0.000 0.245 235 I C 2.897 179.124 176.117 0.185 0.000 1.100 235 I CA 1.490 62.846 61.300 0.094 0.000 1.374 235 I CB -1.557 36.363 38.000 -0.133 0.000 1.057 235 I HN 0.366 nan 8.210 nan 0.000 0.413 236 A N 0.708 123.588 122.820 0.100 0.000 1.969 236 A HA -0.016 4.309 4.320 0.008 0.000 0.218 236 A C 2.461 180.106 177.584 0.101 0.000 1.169 236 A CA 1.599 53.696 52.037 0.099 0.000 0.635 236 A CB -0.573 18.466 19.000 0.065 0.000 0.810 236 A HN 0.404 nan 8.150 nan 0.000 0.445 237 A N -1.915 120.960 122.820 0.093 0.000 2.119 237 A HA 0.376 4.701 4.320 0.008 0.000 0.216 237 A C 1.895 179.497 177.584 0.030 0.000 1.152 237 A CA 1.405 53.477 52.037 0.059 0.000 0.708 237 A CB -0.781 18.251 19.000 0.053 0.000 0.805 237 A HN 1.871 nan 8.150 nan 0.000 0.460 238 G N -0.698 108.138 108.800 0.060 0.000 2.141 238 G HA2 -0.175 3.790 3.960 0.008 0.000 0.231 238 G HA3 -0.175 3.790 3.960 0.008 0.000 0.231 238 G C -0.375 174.286 174.900 -0.398 0.000 0.984 238 G CA 0.168 45.153 45.100 -0.192 0.000 0.660 238 G HN 0.442 nan 8.290 nan 0.000 0.525 239 D N 0.725 121.067 120.400 -0.098 0.000 2.558 239 D HA 0.513 5.157 4.640 0.008 0.000 0.221 239 D C 0.284 176.619 176.300 0.059 0.000 1.143 239 D CA 0.563 54.537 54.000 -0.044 0.000 1.010 239 D CB -0.263 40.581 40.800 0.072 0.000 1.068 239 D HN 0.698 nan 8.370 nan 0.000 0.511 240 Y N -1.629 118.680 120.300 0.015 0.000 2.713 240 Y HA 0.286 4.841 4.550 0.008 0.000 0.335 240 Y C -1.366 174.538 175.900 0.007 0.000 1.222 240 Y CA -1.510 56.587 58.100 -0.004 0.000 1.061 240 Y CB 0.673 39.111 38.460 -0.037 0.000 1.314 240 Y HN -0.016 nan 8.280 nan 0.000 0.453 241 Q N 0.682 120.658 119.800 0.294 0.000 2.312 241 Q HA 0.462 4.806 4.340 0.008 0.000 0.263 241 Q C -1.189 174.971 176.000 0.265 0.000 0.995 241 Q CA -0.931 54.990 55.803 0.196 0.000 0.853 241 Q CB 2.920 31.721 28.738 0.105 0.000 1.300 241 Q HN 0.749 nan 8.270 nan 0.000 0.448 242 E N 3.642 123.974 120.200 0.220 0.000 2.105 242 E HA 0.268 4.623 4.350 0.008 0.000 0.285 242 E C -1.271 175.378 176.600 0.082 0.000 1.055 242 E CA -0.275 56.226 56.400 0.168 0.000 0.843 242 E CB 0.521 30.321 29.700 0.167 0.000 1.067 242 E HN 0.544 nan 8.360 nan 0.000 0.398 243 L N 4.928 126.182 121.223 0.050 0.000 2.343 243 L HA 0.346 4.691 4.340 0.008 0.000 0.278 243 L C 0.002 176.874 176.870 0.003 0.000 0.996 243 L CA -0.906 53.949 54.840 0.025 0.000 0.831 243 L CB 1.460 43.532 42.059 0.022 0.000 1.232 243 L HN 0.613 nan 8.230 nan 0.000 0.413 244 N N 3.068 121.770 118.700 0.002 0.000 2.735 244 N HA -0.208 4.537 4.740 0.008 0.000 0.248 244 N C 0.980 176.481 175.510 -0.015 0.000 1.083 244 N CA 1.230 54.275 53.050 -0.008 0.000 0.703 244 N CB -0.598 37.878 38.487 -0.019 0.000 1.005 244 N HN 1.165 nan 8.380 nan 0.000 0.550 245 G N -2.568 106.229 108.800 -0.005 0.000 2.179 245 G HA2 -0.288 3.677 3.960 0.008 0.000 0.260 245 G HA3 -0.288 3.677 3.960 0.008 0.000 0.260 245 G C 0.124 175.005 174.900 -0.032 0.000 0.977 245 G CA 0.703 45.796 45.100 -0.012 0.000 0.641 245 G HN 0.805 nan 8.290 nan 0.000 0.533 250 V N 2.484 122.369 119.914 -0.048 0.000 2.540 250 V HA 0.569 4.694 4.120 0.008 0.000 0.302 250 V C -0.023 176.087 176.094 0.026 0.000 1.035 250 V CA -0.935 61.365 62.300 0.001 0.000 0.873 250 V CB 1.663 33.503 31.823 0.029 0.000 0.992 250 V HN 0.565 nan 8.190 nan 0.000 0.428 251 V N 0.102 119.974 119.914 -0.070 0.000 2.881 251 V HA 0.720 4.845 4.120 0.008 0.000 0.316 251 V C -0.641 175.446 176.094 -0.012 0.000 1.070 251 V CA -0.676 61.544 62.300 -0.133 0.000 0.976 251 V CB 2.108 33.530 31.823 -0.668 0.000 1.038 251 V HN 0.762 nan 8.190 nan 0.000 0.446 252 D N 2.186 122.667 120.400 0.135 0.000 2.359 252 D HA 0.526 5.170 4.640 0.008 0.000 0.230 252 D C 0.729 177.225 176.300 0.327 0.000 1.118 252 D CA 0.262 54.381 54.000 0.199 0.000 0.844 252 D CB 1.365 42.267 40.800 0.171 0.000 1.059 252 D HN 0.923 nan 8.370 nan 0.000 0.493 253 G N 3.452 112.430 108.800 0.296 0.000 3.393 253 G HA2 0.036 4.001 3.960 0.008 0.000 0.255 253 G HA3 0.036 4.001 3.960 0.008 0.000 0.255 253 G C 0.733 175.804 174.900 0.283 0.000 1.097 253 G CA -0.342 44.968 45.100 0.349 0.000 0.780 253 G HN 0.313 nan 8.290 nan 0.000 0.540 254 R N 0.419 121.041 120.500 0.205 0.000 2.734 254 R HA 0.180 4.525 4.340 0.008 0.000 0.266 254 R C 1.188 177.507 176.300 0.032 0.000 1.044 254 R CA -0.036 56.137 56.100 0.121 0.000 1.128 254 R CB 0.796 31.138 30.300 0.071 0.000 1.010 254 R HN 0.106 nan 8.270 nan 0.000 0.461 255 K N 1.856 122.160 120.400 -0.160 0.000 2.059 255 K HA -0.206 4.119 4.320 0.008 0.000 0.212 255 K C 1.061 177.591 176.600 -0.117 0.000 1.050 255 K CA 1.851 57.995 56.287 -0.239 0.000 0.927 255 K CB -0.050 32.194 32.500 -0.427 0.000 0.714 255 K HN 0.642 nan 8.250 nan 0.000 0.447 256 E N 1.760 121.907 120.200 -0.088 0.000 2.565 256 E HA -0.062 4.293 4.350 0.008 0.000 0.212 256 E C -0.296 176.288 176.600 -0.026 0.000 1.341 256 E CA 0.565 56.933 56.400 -0.054 0.000 1.236 256 E CB -0.719 28.957 29.700 -0.039 0.000 1.246 256 E HN 0.285 nan 8.360 nan 0.000 0.446 257 S N -1.357 114.278 115.700 -0.108 0.000 2.664 257 S HA 0.082 4.557 4.470 0.008 0.000 0.271 257 S C -0.317 174.108 174.600 -0.292 0.000 0.950 257 S CA -0.726 57.312 58.200 -0.269 0.000 1.008 257 S CB -0.477 62.532 63.200 -0.319 0.000 1.279 257 S HN 0.058 nan 8.310 nan 0.000 0.462 258 L N 0.686 121.611 121.223 -0.497 0.000 2.667 258 L HA 0.488 4.833 4.340 0.008 0.000 0.232 258 L C 0.896 177.756 176.870 -0.017 0.000 1.138 258 L CA 0.255 54.971 54.840 -0.207 0.000 0.921 258 L CB -0.487 41.469 42.059 -0.172 0.000 1.180 258 L HN 0.665 nan 8.230 nan 0.000 0.487 259 F N -0.976 119.061 119.950 0.145 0.000 2.416 259 F HA 0.137 4.669 4.527 0.008 0.000 0.296 259 F C 1.393 177.319 175.800 0.209 0.000 1.099 259 F CA -0.096 57.986 58.000 0.137 0.000 1.427 259 F CB -0.690 38.357 39.000 0.079 0.000 1.079 259 F HN 0.063 nan 8.300 nan 0.000 0.536 260 T N -1.520 113.192 114.554 0.262 0.000 2.896 260 T HA 0.754 5.109 4.350 0.008 0.000 0.297 260 T C -0.739 173.718 174.700 -0.406 0.000 1.108 260 T CA -1.029 61.018 62.100 -0.088 0.000 1.004 260 T CB 3.056 71.751 68.868 -0.288 0.000 1.159 260 T HN -0.174 nan 8.240 nan 0.000 0.499 261 R N 0.759 120.830 120.500 -0.715 0.000 2.548 261 R HA 0.371 4.715 4.340 0.008 0.000 0.280 261 R C -1.944 173.907 176.300 -0.748 0.000 1.061 261 R CA -0.669 54.966 56.100 -0.776 0.000 0.915 261 R CB 1.710 31.267 30.300 -1.239 0.000 1.210 261 R HN 0.789 nan 8.270 nan 0.000 0.442 262 Y N 2.873 122.886 120.300 -0.480 0.000 2.342 262 Y HA 0.482 5.037 4.550 0.007 0.000 0.338 262 Y C 0.739 176.452 175.900 -0.312 0.000 0.965 262 Y CA -0.535 57.291 58.100 -0.457 0.000 1.159 262 Y CB 1.215 39.333 38.460 -0.571 0.000 1.157 262 Y HN 0.332 nan 8.280 nan 0.000 0.486 263 I N 6.518 127.000 120.570 -0.147 0.000 2.307 263 I HA 0.304 4.479 4.170 0.008 0.000 0.289 263 I C -2.430 173.701 176.117 0.023 0.000 1.021 263 I CA -2.353 58.897 61.300 -0.084 0.000 1.224 263 I CB 1.356 39.280 38.000 -0.128 0.000 1.376 263 I HN 0.320 nan 8.210 nan 0.000 0.470 264 P HA 0.079 nan 4.420 nan 0.000 0.262 264 P C -0.871 176.453 177.300 0.040 0.000 1.182 264 P CA 0.369 63.506 63.100 0.062 0.000 0.761 264 P CB 0.381 32.100 31.700 0.030 0.000 0.795 265 I N 2.000 122.596 120.570 0.044 0.000 2.619 265 I HA 0.338 4.512 4.170 0.008 0.000 0.292 265 I C 0.174 176.297 176.117 0.010 0.000 1.100 265 I CA -1.579 59.732 61.300 0.018 0.000 1.043 265 I CB 1.676 39.684 38.000 0.014 0.000 1.239 265 I HN 0.265 nan 8.210 nan 0.000 0.420 266 A N 5.616 128.437 122.820 0.002 0.000 2.545 266 A HA 0.084 4.409 4.320 0.008 0.000 0.253 266 A C 0.712 178.296 177.584 -0.001 0.000 1.074 266 A CA 0.279 52.316 52.037 -0.001 0.000 0.760 266 A CB -0.556 18.440 19.000 -0.007 0.000 1.005 266 A HN 0.826 nan 8.150 nan 0.000 0.506 267 N N 1.671 120.372 118.700 0.001 0.000 2.639 267 N HA -0.215 4.530 4.740 0.008 0.000 0.305 267 N C -0.120 175.396 175.510 0.009 0.000 1.282 267 N CA 1.489 54.541 53.050 0.003 0.000 0.691 267 N CB -0.811 37.673 38.487 -0.005 0.000 1.022 267 N HN 0.805 nan 8.380 nan 0.000 0.531 268 N N -1.553 117.166 118.700 0.033 0.000 2.707 268 N HA -0.157 4.587 4.740 0.008 0.000 0.253 268 N C -2.481 173.077 175.510 0.080 0.000 0.998 268 N CA 0.986 54.085 53.050 0.082 0.000 0.751 268 N CB -0.426 38.074 38.487 0.021 0.000 0.920 268 N HN 0.512 nan 8.380 nan 0.000 0.539 269 P HA -0.074 nan 4.420 nan 0.000 0.269 269 P C 0.400 177.796 177.300 0.161 0.000 1.211 269 P CA 0.607 63.752 63.100 0.076 0.000 0.781 269 P CB 0.938 32.666 31.700 0.045 0.000 0.877 270 H N 0.932 119.996 119.070 -0.011 0.000 2.654 270 H HA 0.300 4.861 4.556 0.008 0.000 0.170 270 H C 0.834 176.148 175.328 -0.023 0.000 1.045 270 H CA 0.796 56.835 56.048 -0.016 0.000 1.178 270 H CB -0.257 29.417 29.762 -0.146 0.000 1.162 270 H HN 0.501 nan 8.280 nan 0.000 0.399 271 G N 0.376 109.037 108.800 -0.233 0.000 2.414 271 G HA2 0.276 4.241 3.960 0.008 0.000 0.236 271 G HA3 0.276 4.241 3.960 0.008 0.000 0.236 271 G C -0.658 174.270 174.900 0.047 0.000 1.293 271 G CA 0.336 45.353 45.100 -0.138 0.000 0.869 271 G HN 0.552 nan 8.290 nan 0.000 0.556 272 C N 3.335 122.710 119.300 0.124 0.000 2.801 272 C HA 0.517 4.982 4.460 0.008 0.000 0.296 272 C C -0.399 174.731 174.990 0.232 0.000 1.054 272 C CA -1.288 57.823 59.018 0.154 0.000 1.442 272 C CB -1.307 26.529 27.740 0.159 0.000 1.860 272 C HN 0.741 nan 8.230 nan 0.000 0.459 273 N N 4.044 122.910 118.700 0.276 0.000 2.442 273 N HA 0.532 5.277 4.740 0.008 0.000 0.274 273 N C -0.601 175.181 175.510 0.453 0.000 1.002 273 N CA -0.392 52.901 53.050 0.405 0.000 0.910 273 N CB 1.493 40.245 38.487 0.442 0.000 1.244 273 N HN 0.577 nan 8.380 nan 0.000 0.492 274 M N 2.926 122.749 119.600 0.372 0.000 2.162 274 M HA 0.481 4.965 4.480 0.008 0.000 0.356 274 M C -0.410 175.893 176.300 0.004 0.000 1.303 274 M CA -0.384 55.046 55.300 0.217 0.000 1.116 274 M CB 0.469 33.258 32.600 0.315 0.000 1.632 274 M HN 0.642 nan 8.290 nan 0.000 0.469 275 A N 7.651 130.213 122.820 -0.429 0.000 2.340 275 A HA 0.568 4.893 4.320 0.008 0.000 0.268 275 A C -1.821 175.571 177.584 -0.320 0.000 1.100 275 A CA -1.204 50.227 52.037 -1.009 0.000 0.803 275 A CB -0.306 18.071 19.000 -1.038 0.000 1.043 275 A HN 0.800 nan 8.150 nan 0.000 0.488 276 P HA -0.113 nan 4.420 nan 0.000 0.239 276 P C 0.035 177.102 177.300 -0.389 0.000 1.184 276 P CA 1.160 64.114 63.100 -0.242 0.000 0.760 276 P CB -0.083 31.585 31.700 -0.054 0.000 0.884 277 D N -0.166 120.049 120.400 -0.308 0.000 2.349 277 D HA -0.086 4.558 4.640 0.008 0.000 0.224 277 D C 0.717 176.822 176.300 -0.325 0.000 1.029 277 D CA 0.084 53.928 54.000 -0.260 0.000 0.879 277 D CB -0.518 40.191 40.800 -0.152 0.000 0.906 277 D HN 0.072 nan 8.370 nan 0.000 0.528 278 K N -1.475 118.685 120.400 -0.400 0.000 3.500 278 K HA -0.257 4.068 4.320 0.008 0.000 0.313 278 K C 0.883 177.374 176.600 -0.183 0.000 1.338 278 K CA 1.475 57.589 56.287 -0.289 0.000 0.963 278 K CB -1.331 30.962 32.500 -0.345 0.000 1.267 278 K HN 0.265 nan 8.250 nan 0.000 0.448 279 K N -0.414 119.792 120.400 -0.324 0.000 2.403 279 K HA 0.129 4.454 4.320 0.008 0.000 0.199 279 K C 0.154 176.394 176.600 -0.601 0.000 1.199 279 K CA 0.020 56.002 56.287 -0.508 0.000 0.924 279 K CB 0.464 32.512 32.500 -0.752 0.000 1.137 279 K HN 0.173 nan 8.250 nan 0.000 0.510 280 H N 0.990 119.964 119.070 -0.159 0.000 2.476 280 H HA 0.252 4.813 4.556 0.009 0.000 0.328 280 H C -1.053 174.183 175.328 -0.155 0.000 1.073 280 H CA -0.844 55.107 56.048 -0.162 0.000 1.229 280 H CB 1.667 31.354 29.762 -0.125 0.000 1.432 280 H HN -0.067 nan 8.280 nan 0.000 0.477 281 L N 3.412 124.610 121.223 -0.042 0.000 2.296 281 L HA 0.328 4.672 4.340 0.008 0.000 0.286 281 L C -0.782 176.117 176.870 0.049 0.000 1.023 281 L CA -0.451 54.338 54.840 -0.085 0.000 0.812 281 L CB 0.650 42.485 42.059 -0.374 0.000 1.223 281 L HN 0.615 nan 8.230 nan 0.000 0.421 282 C N 4.880 124.296 119.300 0.194 0.000 2.281 282 C HA 0.643 5.108 4.460 0.008 0.000 0.325 282 C C -0.032 175.070 174.990 0.186 0.000 1.282 282 C CA -0.976 58.201 59.018 0.266 0.000 1.640 282 C CB 0.730 28.765 27.740 0.492 0.000 2.288 282 C HN 0.568 nan 8.230 nan 0.000 0.507 283 V N 3.870 123.850 119.914 0.111 0.000 2.347 283 V HA 0.542 4.667 4.120 0.008 0.000 0.280 283 V C 0.637 176.765 176.094 0.057 0.000 1.021 283 V CA -0.280 62.062 62.300 0.070 0.000 0.847 283 V CB 1.173 33.012 31.823 0.027 0.000 0.990 283 V HN 1.025 nan 8.190 nan 0.000 0.444 284 A N 3.680 126.534 122.820 0.056 0.000 2.454 284 A HA 0.531 4.856 4.320 0.008 0.000 0.260 284 A C 1.469 179.062 177.584 0.015 0.000 1.106 284 A CA 0.381 52.436 52.037 0.030 0.000 0.780 284 A CB 0.509 19.511 19.000 0.003 0.000 1.044 284 A HN 1.097 nan 8.150 nan 0.000 0.498 285 G N 1.026 109.824 108.800 -0.004 0.000 2.712 285 G HA2 0.076 4.041 3.960 0.008 0.000 0.212 285 G HA3 0.076 4.041 3.960 0.008 0.000 0.212 285 G C 1.031 175.924 174.900 -0.012 0.000 1.142 285 G CA 0.734 45.829 45.100 -0.009 0.000 0.789 285 G HN 1.071 nan 8.290 nan 0.000 0.535 286 K N -1.168 119.220 120.400 -0.020 0.000 8.153 286 K HA -0.340 3.984 4.320 0.008 0.000 0.389 286 K C 1.826 178.401 176.600 -0.041 0.000 0.556 286 K CA 2.228 58.486 56.287 -0.049 0.000 1.356 286 K CB -1.440 31.009 32.500 -0.085 0.000 0.798 286 K HN 0.181 nan 8.250 nan 0.000 1.027 287 L N 0.742 121.938 121.223 -0.044 0.000 2.456 287 L HA -0.003 4.342 4.340 0.008 0.000 0.224 287 L C 1.080 177.939 176.870 -0.018 0.000 1.148 287 L CA 0.713 55.534 54.840 -0.032 0.000 0.825 287 L CB -0.076 41.963 42.059 -0.033 0.000 0.937 287 L HN 0.275 nan 8.230 nan 0.000 0.450 288 S N 0.791 116.480 115.700 -0.019 0.000 2.437 288 S HA 0.334 4.808 4.470 0.008 0.000 0.305 288 S C -1.997 172.588 174.600 -0.025 0.000 1.109 288 S CA -1.592 56.597 58.200 -0.019 0.000 1.099 288 S CB 1.269 64.458 63.200 -0.019 0.000 1.004 288 S HN -0.070 nan 8.310 nan 0.000 0.475 289 P HA 0.108 nan 4.420 nan 0.000 0.277 289 P C -0.051 177.209 177.300 -0.067 0.000 1.617 289 P CA 0.123 63.202 63.100 -0.035 0.000 0.829 289 P CB -0.971 30.712 31.700 -0.027 0.000 1.774 290 T N -3.874 110.636 114.554 -0.074 0.000 2.838 290 T HA 0.571 4.926 4.350 0.008 0.000 0.292 290 T C -0.824 173.803 174.700 -0.121 0.000 1.113 290 T CA -0.845 61.183 62.100 -0.119 0.000 1.008 290 T CB 1.807 70.615 68.868 -0.101 0.000 1.259 290 T HN -0.199 nan 8.240 nan 0.000 0.520 291 V N 1.347 121.152 119.914 -0.183 0.000 2.525 291 V HA 0.516 4.640 4.120 0.008 0.000 0.299 291 V C -0.237 175.783 176.094 -0.124 0.000 1.034 291 V CA -0.672 61.552 62.300 -0.126 0.000 0.863 291 V CB 1.927 33.649 31.823 -0.167 0.000 0.999 291 V HN 1.152 nan 8.190 nan 0.000 0.423 292 T N 4.772 119.292 114.554 -0.056 0.000 2.743 292 T HA 0.479 4.834 4.350 0.008 0.000 0.293 292 T C -0.143 174.539 174.700 -0.031 0.000 0.945 292 T CA -0.239 61.815 62.100 -0.077 0.000 1.030 292 T CB 1.264 70.096 68.868 -0.059 0.000 0.912 292 T HN 0.342 nan 8.240 nan 0.000 0.483 293 V N 5.739 125.612 119.914 -0.069 0.000 2.394 293 V HA 0.460 4.585 4.120 0.008 0.000 0.282 293 V C -0.206 175.854 176.094 -0.057 0.000 1.031 293 V CA -0.732 61.559 62.300 -0.014 0.000 0.881 293 V CB 0.898 32.714 31.823 -0.012 0.000 0.982 293 V HN 0.680 nan 8.190 nan 0.000 0.451 294 L N 3.819 125.029 121.223 -0.022 0.000 2.346 294 L HA 0.577 4.922 4.340 0.008 0.000 0.274 294 L C -0.129 176.677 176.870 -0.107 0.000 1.007 294 L CA -0.431 54.379 54.840 -0.050 0.000 0.818 294 L CB 1.801 43.864 42.059 0.008 0.000 1.284 294 L HN 0.477 nan 8.230 nan 0.000 0.424 295 D N 1.342 121.641 120.400 -0.168 0.000 2.380 295 D HA 0.128 4.772 4.640 0.008 0.000 0.230 295 D C 1.065 176.958 176.300 -0.677 0.000 1.154 295 D CA -0.316 53.526 54.000 -0.262 0.000 0.859 295 D CB 1.817 42.544 40.800 -0.122 0.000 1.045 295 D HN 0.393 nan 8.370 nan 0.000 0.495 296 V N 2.394 121.796 119.914 -0.853 0.000 2.568 296 V HA -0.224 3.901 4.120 0.008 0.000 0.253 296 V C 1.968 177.564 176.094 -0.829 0.000 1.072 296 V CA 2.244 63.703 62.300 -1.402 0.000 1.084 296 V CB -1.697 29.774 31.823 -0.586 0.000 0.676 296 V HN 0.655 nan 8.190 nan 0.000 0.469 297 T N -1.714 112.604 114.554 -0.394 0.000 3.051 297 T HA -0.060 4.295 4.350 0.008 0.000 0.269 297 T C 1.741 176.388 174.700 -0.089 0.000 1.127 297 T CA 1.163 63.182 62.100 -0.134 0.000 1.107 297 T CB -0.538 68.273 68.868 -0.094 0.000 0.898 297 T HN 0.607 nan 8.240 nan 0.000 0.517 298 R N -0.740 119.635 120.500 -0.209 0.000 2.334 298 R HA 0.367 4.712 4.340 0.008 0.000 0.216 298 R C 1.350 177.709 176.300 0.099 0.000 0.905 298 R CA -0.114 55.958 56.100 -0.046 0.000 1.064 298 R CB -0.110 30.160 30.300 -0.051 0.000 1.046 298 R HN 0.479 nan 8.270 nan 0.000 0.508 299 F N 0.943 120.824 119.950 -0.115 0.000 2.206 299 F HA -0.147 4.384 4.527 0.007 0.000 0.298 299 F C 1.882 177.738 175.800 0.094 0.000 1.090 299 F CA 0.238 58.100 58.000 -0.231 0.000 1.323 299 F CB 0.128 38.560 39.000 -0.947 0.000 1.028 299 F HN 0.031 nan 8.300 nan 0.000 0.492 300 D N 0.819 121.504 120.400 0.475 0.000 2.104 300 D HA -0.189 4.456 4.640 0.008 0.000 0.194 300 D C 2.291 178.876 176.300 0.474 0.000 0.994 300 D CA 1.434 55.799 54.000 0.608 0.000 0.830 300 D CB -0.288 40.820 40.800 0.514 0.000 0.959 300 D HN 0.243 nan 8.370 nan 0.000 0.452 301 A N 0.689 123.692 122.820 0.304 0.000 1.972 301 A HA -0.123 4.201 4.320 0.008 0.000 0.219 301 A C 2.533 180.209 177.584 0.153 0.000 1.169 301 A CA 1.012 53.176 52.037 0.212 0.000 0.635 301 A CB -0.570 18.513 19.000 0.138 0.000 0.810 301 A HN 0.153 nan 8.150 nan 0.000 0.446 302 V N -1.628 118.366 119.914 0.134 0.000 2.515 302 V HA -0.190 3.935 4.120 0.008 0.000 0.250 302 V C 2.198 178.212 176.094 -0.133 0.000 1.058 302 V CA 1.785 64.072 62.300 -0.021 0.000 1.064 302 V CB -0.864 30.904 31.823 -0.093 0.000 0.675 302 V HN 0.565 nan 8.190 nan 0.000 0.461 303 F N -1.159 118.708 119.950 -0.139 0.000 2.179 303 F HA 0.016 4.548 4.527 0.008 0.000 0.292 303 F C 1.976 177.504 175.800 -0.453 0.000 1.089 303 F CA 1.411 59.188 58.000 -0.372 0.000 1.295 303 F CB -0.237 38.415 39.000 -0.579 0.000 1.041 303 F HN 0.134 nan 8.300 nan 0.000 0.487 304 Y N -1.489 118.963 120.300 0.254 0.000 2.444 304 Y HA 0.209 4.764 4.550 0.008 0.000 0.249 304 Y C 0.929 176.882 175.900 0.087 0.000 1.134 304 Y CA 0.013 58.200 58.100 0.146 0.000 1.261 304 Y CB 0.094 38.637 38.460 0.138 0.000 1.143 304 Y HN -0.003 nan 8.280 nan 0.000 0.523 305 E N 0.120 120.434 120.200 0.190 0.000 2.734 305 E HA 0.070 4.425 4.350 0.008 0.000 0.211 305 E C -0.163 176.472 176.600 0.059 0.000 0.991 305 E CA -0.211 56.260 56.400 0.119 0.000 1.065 305 E CB 0.093 29.864 29.700 0.119 0.000 1.047 305 E HN 0.221 nan 8.360 nan 0.000 0.470 306 N N 1.083 119.799 118.700 0.027 0.000 2.693 306 N HA -0.247 4.498 4.740 0.008 0.000 0.249 306 N C -0.341 175.161 175.510 -0.014 0.000 1.119 306 N CA 0.714 53.756 53.050 -0.013 0.000 0.717 306 N CB -0.805 37.678 38.487 -0.007 0.000 1.071 306 N HN 0.396 nan 8.380 nan 0.000 0.555 310 R N 1.146 121.641 120.500 -0.008 0.000 2.328 310 R HA 0.042 4.387 4.340 0.008 0.000 0.207 310 R C 1.627 177.951 176.300 0.040 0.000 1.056 310 R CA 1.392 57.503 56.100 0.017 0.000 1.016 310 R CB -0.688 29.627 30.300 0.026 0.000 0.872 310 R HN 0.569 nan 8.270 nan 0.000 0.471 311 S N -0.160 115.561 115.700 0.035 0.000 2.474 311 S HA 0.000 4.475 4.470 0.008 0.000 0.235 311 S C 1.916 176.547 174.600 0.053 0.000 0.997 311 S CA 0.747 58.976 58.200 0.048 0.000 0.949 311 S CB 0.105 63.327 63.200 0.037 0.000 0.766 311 S HN 0.278 nan 8.310 nan 0.000 0.517 312 A N 1.003 123.858 122.820 0.059 0.000 2.169 312 A HA 0.419 4.744 4.320 0.008 0.000 0.212 312 A C 0.881 178.475 177.584 0.017 0.000 1.153 312 A CA 0.087 52.161 52.037 0.061 0.000 0.756 312 A CB -0.363 18.763 19.000 0.210 0.000 0.813 312 A HN 0.402 nan 8.150 nan 0.000 0.471 313 V N 1.173 121.095 119.914 0.013 0.000 2.572 313 V HA 0.160 4.285 4.120 0.008 0.000 0.291 313 V C 1.268 177.308 176.094 -0.090 0.000 1.039 313 V CA 0.667 62.928 62.300 -0.065 0.000 1.055 313 V CB 1.288 33.061 31.823 -0.083 0.000 0.969 313 V HN 0.467 nan 8.190 nan 0.000 0.482 314 V N 1.415 121.214 119.914 -0.192 0.000 3.432 314 V HA 0.852 4.977 4.120 0.008 0.000 0.298 314 V C 0.315 176.169 176.094 -0.400 0.000 1.464 314 V CA 0.451 62.666 62.300 -0.141 0.000 1.046 314 V CB 0.024 31.834 31.823 -0.021 0.000 0.887 314 V HN 1.066 nan 8.190 nan 0.000 0.441 315 A N 0.215 122.576 122.820 -0.766 0.000 2.590 315 A HA 0.774 5.098 4.320 0.008 0.000 0.294 315 A C -0.766 176.450 177.584 -0.614 0.000 1.046 315 A CA 0.028 51.621 52.037 -0.740 0.000 0.684 315 A CB 1.427 20.281 19.000 -0.243 0.000 1.279 315 A HN 0.284 nan 8.150 nan 0.000 0.415 316 E N 1.508 121.454 120.200 -0.423 0.000 3.554 316 E HA 0.246 4.601 4.350 0.008 0.000 0.286 316 E C -2.723 173.784 176.600 -0.155 0.000 1.173 316 E CA -1.103 55.153 56.400 -0.240 0.000 1.117 316 E CB 0.847 30.448 29.700 -0.164 0.000 1.323 316 E HN 0.580 nan 8.360 nan 0.000 0.394 317 P HA 0.007 nan 4.420 nan 0.000 0.268 317 P C -0.439 176.713 177.300 -0.247 0.000 1.204 317 P CA 0.022 62.977 63.100 -0.242 0.000 0.768 317 P CB 0.975 32.444 31.700 -0.386 0.000 0.842 318 E N 2.544 122.648 120.200 -0.159 0.000 2.180 318 E HA 0.139 4.494 4.350 0.008 0.000 0.283 318 E C 0.239 176.741 176.600 -0.164 0.000 1.061 318 E CA -0.284 56.038 56.400 -0.131 0.000 0.861 318 E CB 0.194 29.850 29.700 -0.074 0.000 1.056 318 E HN 0.443 nan 8.360 nan 0.000 0.407 319 L N 3.574 124.687 121.223 -0.183 0.000 2.642 319 L HA 0.448 4.793 4.340 0.008 0.000 0.233 319 L C 0.914 177.732 176.870 -0.086 0.000 1.077 319 L CA 0.313 55.044 54.840 -0.181 0.000 0.879 319 L CB 0.680 42.563 42.059 -0.293 0.000 1.151 319 L HN 0.732 nan 8.230 nan 0.000 0.495 320 G N 0.040 108.804 108.800 -0.061 0.000 2.368 320 G HA2 0.123 4.087 3.960 0.008 0.000 0.302 320 G HA3 0.123 4.087 3.960 0.008 0.000 0.302 320 G C -1.464 173.433 174.900 -0.006 0.000 1.329 320 G CA -1.065 44.022 45.100 -0.022 0.000 0.935 320 G HN -0.112 nan 8.290 nan 0.000 0.590 321 L N 1.124 122.356 121.223 0.015 0.000 2.360 321 L HA 0.472 4.817 4.340 0.008 0.000 0.276 321 L C 1.485 178.394 176.870 0.066 0.000 1.121 321 L CA 0.869 55.729 54.840 0.034 0.000 0.845 321 L CB 0.809 42.893 42.059 0.041 0.000 1.143 321 L HN 2.081 nan 8.230 nan 0.000 0.452 322 G N 3.255 112.093 108.800 0.063 0.000 2.248 322 G HA2 -0.156 3.808 3.960 0.008 0.000 0.263 322 G HA3 -0.156 3.808 3.960 0.008 0.000 0.263 322 G C -2.531 172.418 174.900 0.081 0.000 1.082 322 G CA -1.018 44.138 45.100 0.093 0.000 0.863 322 G HN 0.442 nan 8.290 nan 0.000 0.495 323 P HA 0.345 nan 4.420 nan 0.000 0.271 323 P C 1.008 178.315 177.300 0.011 0.000 1.233 323 P CA -0.024 63.097 63.100 0.035 0.000 0.764 323 P CB 0.781 32.483 31.700 0.002 0.000 0.825 324 L N 2.165 123.398 121.223 0.018 0.000 2.515 324 L HA 0.230 4.575 4.340 0.008 0.000 0.202 324 L C 0.828 177.493 176.870 -0.340 0.000 1.056 324 L CA 0.511 55.288 54.840 -0.105 0.000 0.847 324 L CB 0.054 42.082 42.059 -0.052 0.000 1.131 324 L HN 0.464 nan 8.230 nan 0.000 0.484 325 H N -1.036 118.104 119.070 0.116 0.000 2.985 325 H HA 0.480 5.040 4.556 0.008 0.000 0.360 325 H C -1.169 174.211 175.328 0.087 0.000 1.221 325 H CA -0.419 55.674 56.048 0.076 0.000 1.121 325 H CB 2.367 32.138 29.762 0.016 0.000 1.854 325 H HN -0.201 nan 8.280 nan 0.000 0.551 326 T N 0.965 115.628 114.554 0.183 0.000 2.886 326 T HA 0.665 5.019 4.350 0.008 0.000 0.292 326 T C -0.443 174.065 174.700 -0.320 0.000 1.012 326 T CA -0.647 61.436 62.100 -0.029 0.000 0.982 326 T CB 1.947 70.802 68.868 -0.020 0.000 1.018 326 T HN 0.716 nan 8.240 nan 0.000 0.451 327 A N 2.393 124.961 122.820 -0.419 0.000 2.386 327 A HA 0.996 5.321 4.320 0.008 0.000 0.308 327 A C -1.550 175.649 177.584 -0.643 0.000 1.128 327 A CA -0.768 51.022 52.037 -0.412 0.000 0.789 327 A CB 0.996 19.966 19.000 -0.051 0.000 1.325 327 A HN 0.700 nan 8.150 nan 0.000 0.437 328 F N 0.336 120.404 119.950 0.198 0.000 2.578 328 F HA 0.472 5.004 4.527 0.009 0.000 0.311 328 F C -0.055 175.848 175.800 0.171 0.000 1.094 328 F CA -0.823 57.281 58.000 0.173 0.000 0.923 328 F CB 1.992 41.042 39.000 0.085 0.000 1.230 328 F HN 0.706 nan 8.300 nan 0.000 0.450 329 D N 0.108 120.744 120.400 0.393 0.000 2.539 329 D HA 0.419 5.064 4.640 0.008 0.000 0.276 329 D C 0.975 177.377 176.300 0.170 0.000 1.206 329 D CA -0.747 53.400 54.000 0.245 0.000 1.081 329 D CB 0.598 41.554 40.800 0.261 0.000 1.142 329 D HN 0.627 nan 8.370 nan 0.000 0.595 330 G N -1.511 107.355 108.800 0.109 0.000 3.233 330 G HA2 -0.003 3.962 3.960 0.008 0.000 0.227 330 G HA3 -0.003 3.962 3.960 0.008 0.000 0.227 330 G C 0.869 175.797 174.900 0.047 0.000 1.175 330 G CA -0.320 44.821 45.100 0.068 0.000 0.781 330 G HN 0.308 nan 8.290 nan 0.000 0.542 331 R N -0.576 119.960 120.500 0.059 0.000 2.432 331 R HA 0.303 4.648 4.340 0.008 0.000 0.260 331 R C 1.577 177.886 176.300 0.014 0.000 0.935 331 R CA 0.478 56.599 56.100 0.035 0.000 1.080 331 R CB 0.653 30.979 30.300 0.043 0.000 1.155 331 R HN 0.247 nan 8.270 nan 0.000 0.531 332 G N 0.752 109.560 108.800 0.013 0.000 2.157 332 G HA2 -0.238 3.727 3.960 0.008 0.000 0.248 332 G HA3 -0.238 3.727 3.960 0.008 0.000 0.248 332 G C -0.359 174.499 174.900 -0.070 0.000 0.979 332 G CA -0.382 44.704 45.100 -0.023 0.000 0.650 332 G HN 0.251 nan 8.290 nan 0.000 0.529 333 N N 0.593 119.254 118.700 -0.065 0.000 2.492 333 N HA 0.710 5.455 4.740 0.008 0.000 0.289 333 N C 0.100 175.402 175.510 -0.347 0.000 1.133 333 N CA 0.527 53.424 53.050 -0.254 0.000 0.961 333 N CB 1.774 40.097 38.487 -0.272 0.000 1.186 333 N HN 0.731 nan 8.380 nan 0.000 0.493 334 A N 1.278 123.603 122.820 -0.825 0.000 2.365 334 A HA 0.680 5.005 4.320 0.008 0.000 0.318 334 A C -1.664 175.292 177.584 -1.048 0.000 1.091 334 A CA -0.549 50.930 52.037 -0.929 0.000 0.763 334 A CB 0.652 18.706 19.000 -1.576 0.000 1.248 334 A HN 0.611 nan 8.150 nan 0.000 0.442 335 Y N 0.676 120.784 120.300 -0.320 0.000 2.326 335 Y HA 0.544 5.098 4.550 0.007 0.000 0.329 335 Y C 0.348 176.265 175.900 0.029 0.000 0.973 335 Y CA -0.399 57.660 58.100 -0.068 0.000 1.162 335 Y CB 2.406 40.839 38.460 -0.046 0.000 1.147 335 Y HN 0.560 nan 8.280 nan 0.000 0.456 336 T N 2.233 116.971 114.554 0.307 0.000 2.829 336 T HA 0.414 4.768 4.350 0.008 0.000 0.280 336 T C -0.319 174.510 174.700 0.215 0.000 0.999 336 T CA -1.047 61.221 62.100 0.280 0.000 0.983 336 T CB 1.008 70.097 68.868 0.367 0.000 0.968 336 T HN 0.595 nan 8.240 nan 0.000 0.446 337 S N 3.166 118.982 115.700 0.193 0.000 2.545 337 S HA 0.557 5.032 4.470 0.008 0.000 0.275 337 S C -0.282 174.407 174.600 0.148 0.000 1.299 337 S CA -0.894 57.409 58.200 0.171 0.000 1.048 337 S CB 0.114 63.436 63.200 0.204 0.000 0.938 337 S HN 0.578 nan 8.310 nan 0.000 0.496 338 L N 4.079 125.376 121.223 0.123 0.000 2.313 338 L HA 0.395 4.740 4.340 0.008 0.000 0.273 338 L C 0.636 177.586 176.870 0.134 0.000 1.028 338 L CA -0.617 54.290 54.840 0.112 0.000 0.871 338 L CB 0.577 42.678 42.059 0.069 0.000 1.242 338 L HN 0.814 nan 8.230 nan 0.000 0.434 339 F N 2.767 122.733 119.950 0.028 0.000 2.065 339 F HA -0.251 4.282 4.527 0.009 0.000 0.298 339 F C 1.845 177.674 175.800 0.049 0.000 1.112 339 F CA 1.914 59.933 58.000 0.031 0.000 1.212 339 F CB 0.181 39.181 39.000 -0.000 0.000 0.975 339 F HN 0.377 nan 8.300 nan 0.000 0.476 340 L N -0.380 120.977 121.223 0.222 0.000 2.027 340 L HA -0.200 4.144 4.340 0.008 0.000 0.206 340 L C 1.910 178.797 176.870 0.029 0.000 1.074 340 L CA 1.460 56.371 54.840 0.118 0.000 0.745 340 L CB -0.777 41.374 42.059 0.154 0.000 0.898 340 L HN 0.066 nan 8.230 nan 0.000 0.433 341 D N -0.453 119.968 120.400 0.036 0.000 2.363 341 D HA -0.082 4.563 4.640 0.008 0.000 0.220 341 D C 1.014 177.314 176.300 -0.001 0.000 0.994 341 D CA 0.490 54.501 54.000 0.019 0.000 0.890 341 D CB 0.184 40.998 40.800 0.023 0.000 0.906 341 D HN 0.140 nan 8.370 nan 0.000 0.530 342 S N 0.151 115.836 115.700 -0.025 0.000 3.697 342 S HA -0.217 4.258 4.470 0.008 0.000 0.388 342 S C -0.245 174.319 174.600 -0.059 0.000 0.941 342 S CA 0.548 58.715 58.200 -0.055 0.000 1.247 342 S CB -1.136 62.051 63.200 -0.022 0.000 0.904 342 S HN 0.396 nan 8.310 nan 0.000 0.518 343 Q N -0.344 119.445 119.800 -0.019 0.000 2.565 343 Q HA 0.713 5.057 4.340 0.008 0.000 0.294 343 Q C -1.182 174.843 176.000 0.042 0.000 1.005 343 Q CA -1.061 54.737 55.803 -0.008 0.000 0.771 343 Q CB 2.014 30.758 28.738 0.009 0.000 1.486 343 Q HN 0.218 nan 8.270 nan 0.000 0.422 344 V N 1.286 121.238 119.914 0.064 0.000 2.495 344 V HA 0.474 4.599 4.120 0.008 0.000 0.298 344 V C -0.775 175.406 176.094 0.145 0.000 1.031 344 V CA -0.644 61.730 62.300 0.123 0.000 0.871 344 V CB 1.816 33.723 31.823 0.140 0.000 0.988 344 V HN 0.489 nan 8.190 nan 0.000 0.432 345 V N 4.858 124.881 119.914 0.182 0.000 2.417 345 V HA 0.462 4.587 4.120 0.008 0.000 0.291 345 V C -0.017 176.228 176.094 0.253 0.000 1.024 345 V CA -0.880 61.535 62.300 0.192 0.000 0.861 345 V CB 1.749 33.664 31.823 0.154 0.000 0.985 345 V HN 0.845 nan 8.190 nan 0.000 0.436 346 K N 6.271 126.766 120.400 0.157 0.000 2.213 346 K HA 0.506 4.831 4.320 0.008 0.000 0.270 346 K C -1.294 175.350 176.600 0.073 0.000 1.002 346 K CA -0.561 55.681 56.287 -0.074 0.000 0.868 346 K CB 1.173 33.631 32.500 -0.071 0.000 1.093 346 K HN 0.820 nan 8.250 nan 0.000 0.454 347 W N 2.796 123.948 121.300 -0.246 0.000 3.167 347 W HA 0.339 5.003 4.660 0.008 0.000 0.324 347 W C -1.495 174.944 176.519 -0.134 0.000 1.230 347 W CA -1.007 56.254 57.345 -0.139 0.000 1.184 347 W CB 0.216 29.625 29.460 -0.085 0.000 1.414 347 W HN 0.445 nan 8.180 nan 0.000 0.551 348 N N 1.985 120.727 118.700 0.070 0.000 2.426 348 N HA 0.227 4.972 4.740 0.008 0.000 0.275 348 N C 0.933 176.471 175.510 0.047 0.000 1.019 348 N CA -0.235 52.787 53.050 -0.047 0.000 0.941 348 N CB 1.293 39.781 38.487 0.001 0.000 1.123 348 N HN 0.503 nan 8.380 nan 0.000 0.486 349 I N 2.405 122.899 120.570 -0.128 0.000 2.142 349 I HA -0.235 3.940 4.170 0.008 0.000 0.240 349 I C 1.973 178.080 176.117 -0.016 0.000 1.078 349 I CA 0.905 62.174 61.300 -0.053 0.000 1.343 349 I CB -0.090 37.799 38.000 -0.185 0.000 1.046 349 I HN 0.552 nan 8.210 nan 0.000 0.405 350 E N 0.992 121.168 120.200 -0.040 0.000 2.085 350 E HA -0.238 4.117 4.350 0.008 0.000 0.194 350 E C 1.782 178.392 176.600 0.017 0.000 0.994 350 E CA 1.397 57.785 56.400 -0.021 0.000 0.801 350 E CB -0.458 29.240 29.700 -0.002 0.000 0.743 350 E HN 0.502 nan 8.360 nan 0.000 0.453 351 D N 0.461 120.886 120.400 0.043 0.000 2.144 351 D HA -0.106 4.538 4.640 0.008 0.000 0.199 351 D C 1.833 178.181 176.300 0.079 0.000 0.984 351 D CA 1.350 55.386 54.000 0.060 0.000 0.834 351 D CB -0.167 40.673 40.800 0.067 0.000 0.955 351 D HN 0.155 nan 8.370 nan 0.000 0.465 352 A N 0.782 123.677 122.820 0.124 0.000 1.930 352 A HA -0.107 4.217 4.320 0.008 0.000 0.217 352 A C 2.337 179.966 177.584 0.076 0.000 1.175 352 A CA 0.713 52.816 52.037 0.110 0.000 0.627 352 A CB -0.608 18.505 19.000 0.188 0.000 0.815 352 A HN 0.194 nan 8.150 nan 0.000 0.443 353 I N -1.158 119.439 120.570 0.045 0.000 2.493 353 I HA -0.213 3.961 4.170 0.008 0.000 0.254 353 I C 2.672 178.845 176.117 0.092 0.000 1.160 353 I CA 1.062 62.385 61.300 0.037 0.000 1.445 353 I CB -0.238 37.735 38.000 -0.045 0.000 1.086 353 I HN 0.277 nan 8.210 nan 0.000 0.433 354 R N 0.692 121.232 120.500 0.067 0.000 2.093 354 R HA 0.042 4.387 4.340 0.008 0.000 0.224 354 R C 2.470 178.808 176.300 0.062 0.000 1.101 354 R CA 1.176 57.310 56.100 0.057 0.000 0.979 354 R CB -0.367 29.956 30.300 0.039 0.000 0.877 354 R HN 0.275 nan 8.270 nan 0.000 0.441 355 A N 0.206 123.069 122.820 0.072 0.000 1.972 355 A HA -0.197 4.128 4.320 0.008 0.000 0.219 355 A C 1.837 179.473 177.584 0.087 0.000 1.169 355 A CA 1.026 53.100 52.037 0.062 0.000 0.635 355 A CB -0.562 18.472 19.000 0.056 0.000 0.810 355 A HN 0.417 nan 8.150 nan 0.000 0.446 356 Y N 0.354 120.644 120.300 -0.017 0.000 2.439 356 Y HA 0.091 4.645 4.550 0.007 0.000 0.292 356 Y C 2.393 178.284 175.900 -0.014 0.000 1.130 356 Y CA 0.557 58.645 58.100 -0.020 0.000 1.254 356 Y CB -0.246 38.201 38.460 -0.022 0.000 1.000 356 Y HN 0.298 nan 8.280 nan 0.000 0.554 357 A N -1.102 121.732 122.820 0.025 0.000 2.123 357 A HA 0.341 4.666 4.320 0.008 0.000 0.214 357 A C 1.972 179.516 177.584 -0.067 0.000 1.152 357 A CA 1.093 53.107 52.037 -0.038 0.000 0.728 357 A CB -0.842 18.169 19.000 0.019 0.000 0.814 357 A HN 0.762 nan 8.150 nan 0.000 0.464 358 G N -1.129 107.640 108.800 -0.053 0.000 2.229 358 G HA2 -0.154 3.811 3.960 0.008 0.000 0.189 358 G HA3 -0.154 3.811 3.960 0.008 0.000 0.189 358 G C -0.071 174.816 174.900 -0.021 0.000 1.000 358 G CA 0.039 45.110 45.100 -0.049 0.000 0.663 358 G HN 0.508 nan 8.290 nan 0.000 0.493 359 E N 1.008 121.205 120.200 -0.005 0.000 2.415 359 E HA 0.241 4.595 4.350 0.008 0.000 0.262 359 E C 0.056 176.659 176.600 0.005 0.000 1.038 359 E CA 0.001 56.402 56.400 0.002 0.000 0.921 359 E CB 0.468 30.174 29.700 0.011 0.000 0.950 359 E HN -0.043 nan 8.360 nan 0.000 0.438 360 K N 2.595 122.997 120.400 0.004 0.000 2.111 360 K HA 0.185 4.510 4.320 0.008 0.000 0.249 360 K C -0.844 175.762 176.600 0.010 0.000 1.157 360 K CA -0.016 56.273 56.287 0.005 0.000 1.048 360 K CB 0.018 32.520 32.500 0.002 0.000 1.498 360 K HN 0.208 nan 8.250 nan 0.000 0.344 361 V N 1.369 121.292 119.914 0.015 0.000 2.969 361 V HA 0.243 4.367 4.120 0.008 0.000 0.304 361 V C -1.661 174.447 176.094 0.024 0.000 1.192 361 V CA -0.986 61.326 62.300 0.020 0.000 0.962 361 V CB 2.375 34.213 31.823 0.025 0.000 1.045 361 V HN 0.471 nan 8.190 nan 0.000 0.428 362 D N 7.092 127.508 120.400 0.025 0.000 2.274 362 D HA 0.480 5.125 4.640 0.008 0.000 0.239 362 D C -1.520 174.807 176.300 0.045 0.000 1.104 362 D CA -1.729 52.287 54.000 0.027 0.000 0.840 362 D CB 2.470 43.283 40.800 0.022 0.000 1.100 362 D HN 0.484 nan 8.370 nan 0.000 0.477 363 P HA 0.040 nan 4.420 nan 0.000 0.222 363 P C 0.808 178.196 177.300 0.147 0.000 1.153 363 P CA 0.196 63.364 63.100 0.113 0.000 0.798 363 P CB 0.625 32.403 31.700 0.129 0.000 0.796 364 I N 0.954 121.581 120.570 0.095 0.000 2.517 364 I HA 0.025 4.200 4.170 0.008 0.000 0.285 364 I C 1.610 177.775 176.117 0.080 0.000 1.106 364 I CA 0.220 61.582 61.300 0.103 0.000 1.402 364 I CB 0.621 38.648 38.000 0.046 0.000 1.399 364 I HN -0.126 nan 8.210 nan 0.000 0.535 365 K N 2.937 123.387 120.400 0.083 0.000 2.335 365 K HA 0.157 4.482 4.320 0.008 0.000 0.195 365 K C -0.215 176.418 176.600 0.055 0.000 1.058 365 K CA 0.238 56.557 56.287 0.054 0.000 0.988 365 K CB 0.385 32.904 32.500 0.032 0.000 0.880 365 K HN 0.594 nan 8.250 nan 0.000 0.513 366 D N -0.343 120.098 120.400 0.068 0.000 2.728 366 D HA 0.220 4.865 4.640 0.008 0.000 0.249 366 D C -1.889 174.461 176.300 0.083 0.000 1.225 366 D CA -0.524 53.518 54.000 0.071 0.000 0.748 366 D CB 1.260 42.107 40.800 0.078 0.000 1.326 366 D HN -0.221 nan 8.370 nan 0.000 0.426 367 K N 1.249 121.692 120.400 0.072 0.000 2.482 367 K HA 0.619 4.944 4.320 0.008 0.000 0.251 367 K C -1.367 175.269 176.600 0.060 0.000 0.936 367 K CA -0.994 55.334 56.287 0.069 0.000 0.791 367 K CB 2.529 35.059 32.500 0.050 0.000 1.213 367 K HN 0.321 nan 8.250 nan 0.000 0.428 368 L N 2.455 123.714 121.223 0.060 0.000 2.356 368 L HA 0.367 4.712 4.340 0.008 0.000 0.277 368 L C -1.121 175.742 176.870 -0.011 0.000 0.996 368 L CA -0.329 54.534 54.840 0.039 0.000 0.822 368 L CB 1.548 43.644 42.059 0.062 0.000 1.256 368 L HN 0.493 nan 8.230 nan 0.000 0.413 369 D N 4.539 124.911 120.400 -0.046 0.000 2.371 369 D HA 0.297 4.942 4.640 0.008 0.000 0.256 369 D C 0.090 176.175 176.300 -0.357 0.000 1.193 369 D CA 0.245 54.153 54.000 -0.152 0.000 0.881 369 D CB 1.387 42.120 40.800 -0.113 0.000 1.143 369 D HN 0.416 nan 8.370 nan 0.000 0.473 370 V N 0.746 120.420 119.914 -0.401 0.000 3.211 370 V HA 0.373 4.498 4.120 0.008 0.000 0.319 370 V C 0.239 175.794 176.094 -0.898 0.000 1.096 370 V CA -0.759 61.249 62.300 -0.487 0.000 1.029 370 V CB 1.802 33.520 31.823 -0.176 0.000 1.137 370 V HN 0.462 nan 8.190 nan 0.000 0.453 371 H N 2.105 120.986 119.070 -0.315 0.000 2.680 371 H HA 0.440 5.000 4.556 0.006 0.000 0.260 371 H C -1.400 173.473 175.328 -0.759 0.000 1.328 371 H CA -0.092 55.480 56.048 -0.794 0.000 1.269 371 H CB -0.285 28.936 29.762 -0.902 0.000 1.446 371 H HN 0.782 nan 8.280 nan 0.000 0.527 372 Y N -0.350 119.971 120.300 0.035 0.000 2.805 372 Y HA -0.219 4.333 4.550 0.004 0.000 0.044 372 Y C 0.204 176.096 175.900 -0.015 0.000 2.040 372 Y CA -0.722 57.419 58.100 0.069 0.000 1.187 372 Y CB -2.216 36.365 38.460 0.202 0.000 1.859 372 Y HN 0.603 nan 8.280 nan 0.000 0.293 373 Q N -1.175 118.581 119.800 -0.075 0.000 2.417 373 Q HA -0.142 4.203 4.340 0.008 0.000 0.362 373 Q C -2.449 173.417 176.000 -0.222 0.000 1.384 373 Q CA 1.248 56.725 55.803 -0.543 0.000 1.017 373 Q CB -0.646 27.512 28.738 -0.967 0.000 1.157 373 Q HN 0.499 nan 8.270 nan 0.000 0.313 374 P HA 0.271 nan 4.420 nan 0.000 0.279 374 P C 0.361 177.822 177.300 0.269 0.000 1.239 374 P CA 0.248 63.411 63.100 0.105 0.000 0.789 374 P CB 1.735 33.485 31.700 0.083 0.000 0.933 375 G N 2.121 111.082 108.800 0.268 0.000 2.930 375 G HA2 0.142 4.107 3.960 0.008 0.000 0.209 375 G HA3 0.142 4.107 3.960 0.008 0.000 0.209 375 G C 0.069 175.207 174.900 0.398 0.000 2.018 375 G CA -0.004 45.309 45.100 0.354 0.000 0.751 375 G HN 0.540 nan 8.290 nan 0.000 0.770 376 H N 0.419 119.641 119.070 0.255 0.000 2.679 376 H HA 0.477 5.038 4.556 0.008 0.000 0.369 376 H C -0.120 175.242 175.328 0.057 0.000 1.178 376 H CA 0.662 56.719 56.048 0.016 0.000 1.419 376 H CB 1.312 30.977 29.762 -0.163 0.000 1.458 376 H HN 0.426 nan 8.280 nan 0.000 0.605 377 L N -0.325 121.004 121.223 0.178 0.000 2.506 377 L HA 0.705 5.050 4.340 0.008 0.000 0.257 377 L C -1.363 175.548 176.870 0.067 0.000 0.964 377 L CA -1.049 53.855 54.840 0.107 0.000 0.836 377 L CB 2.505 44.639 42.059 0.125 0.000 1.384 377 L HN 0.319 nan 8.230 nan 0.000 0.410 378 K N 1.120 121.532 120.400 0.021 0.000 2.542 378 K HA 0.660 4.984 4.320 0.008 0.000 0.259 378 K C -0.834 175.771 176.600 0.008 0.000 0.932 378 K CA 0.033 56.333 56.287 0.020 0.000 0.820 378 K CB 2.298 34.797 32.500 -0.002 0.000 1.345 378 K HN 0.946 nan 8.250 nan 0.000 0.432 379 T N -0.938 113.630 114.554 0.022 0.000 2.927 379 T HA 0.479 4.834 4.350 0.008 0.000 0.281 379 T C -0.142 174.579 174.700 0.034 0.000 0.998 379 T CA -0.903 61.199 62.100 0.002 0.000 1.019 379 T CB 1.134 70.002 68.868 0.000 0.000 1.061 379 T HN 0.189 nan 8.240 nan 0.000 0.518 380 V N 3.701 123.607 119.914 -0.013 0.000 2.450 380 V HA 0.067 4.191 4.120 0.008 0.000 0.281 380 V C 1.270 177.372 176.094 0.013 0.000 1.019 380 V CA 0.152 62.401 62.300 -0.085 0.000 1.062 380 V CB -0.910 30.681 31.823 -0.386 0.000 0.979 380 V HN 1.047 nan 8.190 nan 0.000 0.477 381 M N 2.725 122.392 119.600 0.112 0.000 2.682 381 M HA -0.212 4.272 4.480 0.008 0.000 0.196 381 M C 1.482 177.839 176.300 0.095 0.000 0.542 381 M CA 1.002 56.372 55.300 0.117 0.000 0.593 381 M CB -1.647 30.997 32.600 0.074 0.000 2.183 381 M HN 0.824 nan 8.290 nan 0.000 0.663 382 G N 0.383 109.281 108.800 0.163 0.000 2.535 382 G HA2 -0.135 3.829 3.960 0.008 0.000 0.218 382 G HA3 -0.135 3.829 3.960 0.008 0.000 0.218 382 G C 0.979 176.081 174.900 0.337 0.000 1.122 382 G CA 0.972 46.215 45.100 0.238 0.000 0.769 382 G HN 0.721 nan 8.290 nan 0.000 0.549 383 E N -0.119 120.267 120.200 0.311 0.000 2.451 383 E HA 0.172 4.527 4.350 0.008 0.000 0.194 383 E C 0.664 177.507 176.600 0.405 0.000 1.027 383 E CA -0.003 56.637 56.400 0.400 0.000 0.914 383 E CB 0.576 30.558 29.700 0.470 0.000 1.054 383 E HN 0.444 nan 8.360 nan 0.000 0.461 384 T N -3.941 110.767 114.554 0.255 0.000 2.831 384 T HA 0.348 4.702 4.350 0.008 0.000 0.287 384 T C 0.771 175.632 174.700 0.268 0.000 1.070 384 T CA -0.798 61.460 62.100 0.262 0.000 1.010 384 T CB 0.748 69.456 68.868 -0.268 0.000 1.264 384 T HN -0.035 nan 8.240 nan 0.000 0.532 385 L N 0.099 121.470 121.223 0.248 0.000 2.376 385 L HA 0.112 4.457 4.340 0.008 0.000 0.219 385 L C 1.293 178.199 176.870 0.059 0.000 1.133 385 L CA 0.791 55.690 54.840 0.098 0.000 0.816 385 L CB -0.308 41.816 42.059 0.109 0.000 0.933 385 L HN 0.667 nan 8.230 nan 0.000 0.449 386 D N 1.075 121.506 120.400 0.052 0.000 2.319 386 D HA 0.108 4.753 4.640 0.008 0.000 0.230 386 D C 0.993 177.330 176.300 0.061 0.000 1.094 386 D CA 0.140 54.167 54.000 0.046 0.000 0.856 386 D CB 0.135 40.958 40.800 0.038 0.000 0.915 386 D HN 0.154 nan 8.370 nan 0.000 0.517 387 A N 1.449 124.312 122.820 0.071 0.000 2.591 387 A HA 0.151 4.476 4.320 0.008 0.000 0.244 387 A C 1.229 178.860 177.584 0.078 0.000 1.031 387 A CA 0.387 52.479 52.037 0.091 0.000 0.767 387 A CB -0.083 18.994 19.000 0.127 0.000 0.942 387 A HN 0.252 nan 8.150 nan 0.000 0.514 388 T N 0.050 114.644 114.554 0.067 0.000 2.888 388 T HA 0.451 4.806 4.350 0.008 0.000 0.283 388 T C 0.512 175.237 174.700 0.042 0.000 1.013 388 T CA -0.385 61.753 62.100 0.063 0.000 0.938 388 T CB 0.793 69.702 68.868 0.069 0.000 1.298 388 T HN 0.527 nan 8.240 nan 0.000 0.580 389 N N 0.009 118.721 118.700 0.020 0.000 2.194 389 N HA 0.125 4.869 4.740 0.008 0.000 0.231 389 N C 0.142 175.595 175.510 -0.095 0.000 1.247 389 N CA 0.165 53.209 53.050 -0.010 0.000 0.884 389 N CB 0.547 39.041 38.487 0.010 0.000 1.146 389 N HN 0.747 nan 8.380 nan 0.000 0.516 390 D N -0.482 119.833 120.400 -0.141 0.000 2.320 390 D HA -0.042 4.603 4.640 0.008 0.000 0.228 390 D C 0.328 176.291 176.300 -0.562 0.000 0.978 390 D CA 0.753 54.512 54.000 -0.401 0.000 0.905 390 D CB -0.280 40.260 40.800 -0.433 0.000 1.051 390 D HN 0.075 nan 8.370 nan 0.000 0.471 391 W N -0.264 121.017 121.300 -0.031 0.000 2.719 391 W HA 0.641 5.305 4.660 0.007 0.000 0.352 391 W C -0.988 175.462 176.519 -0.114 0.000 1.085 391 W CA -1.329 55.986 57.345 -0.050 0.000 1.187 391 W CB 1.673 31.128 29.460 -0.009 0.000 1.417 391 W HN -0.090 nan 8.180 nan 0.000 0.557 392 L N 2.416 123.762 121.223 0.204 0.000 2.476 392 L HA 0.700 5.044 4.340 0.008 0.000 0.269 392 L C -1.557 175.376 176.870 0.105 0.000 0.965 392 L CA -0.668 54.188 54.840 0.027 0.000 0.845 392 L CB 1.612 43.566 42.059 -0.175 0.000 1.259 392 L HN 0.228 nan 8.230 nan 0.000 0.403 393 V N 4.237 124.203 119.914 0.087 0.000 2.398 393 V HA 0.437 4.562 4.120 0.008 0.000 0.286 393 V C -0.304 175.845 176.094 0.092 0.000 1.026 393 V CA -0.500 61.874 62.300 0.123 0.000 0.868 393 V CB 1.446 33.366 31.823 0.162 0.000 0.982 393 V HN 0.928 nan 8.190 nan 0.000 0.443 394 C N 7.356 126.729 119.300 0.121 0.000 2.298 394 C HA 0.732 5.197 4.460 0.008 0.000 0.323 394 C C -0.404 174.665 174.990 0.132 0.000 1.284 394 C CA -0.658 58.428 59.018 0.113 0.000 1.577 394 C CB -0.202 27.598 27.740 0.100 0.000 2.249 394 C HN 0.775 nan 8.230 nan 0.000 0.497 395 L N 6.370 127.667 121.223 0.124 0.000 2.272 395 L HA 0.413 4.758 4.340 0.008 0.000 0.284 395 L C 0.625 177.566 176.870 0.118 0.000 1.045 395 L CA 0.617 55.535 54.840 0.130 0.000 0.842 395 L CB 0.944 43.054 42.059 0.086 0.000 1.224 395 L HN 0.634 nan 8.230 nan 0.000 0.430 396 S N 1.759 117.521 115.700 0.104 0.000 2.693 396 S HA 0.443 4.918 4.470 0.008 0.000 0.276 396 S C 0.962 175.578 174.600 0.027 0.000 1.192 396 S CA -0.798 57.443 58.200 0.068 0.000 0.994 396 S CB 1.307 64.541 63.200 0.057 0.000 1.012 396 S HN 0.429 nan 8.310 nan 0.000 0.550 397 K N 0.120 120.474 120.400 -0.075 0.000 2.353 397 K HA 0.288 4.613 4.320 0.008 0.000 0.195 397 K C -0.801 175.614 176.600 -0.310 0.000 1.031 397 K CA 0.459 56.599 56.287 -0.245 0.000 1.079 397 K CB 0.084 32.356 32.500 -0.380 0.000 0.857 397 K HN 0.393 nan 8.250 nan 0.000 0.535 398 F N 0.070 120.110 119.950 0.151 0.000 2.565 398 F HA 0.187 4.718 4.527 0.007 0.000 0.313 398 F C 1.218 177.194 175.800 0.294 0.000 1.091 398 F CA -1.201 56.909 58.000 0.184 0.000 0.915 398 F CB 1.987 41.077 39.000 0.151 0.000 1.208 398 F HN -0.160 nan 8.300 nan 0.000 0.453 399 S N -0.026 115.974 115.700 0.500 0.000 2.575 399 S HA 0.215 4.690 4.470 0.008 0.000 0.230 399 S C 0.952 175.795 174.600 0.405 0.000 1.062 399 S CA 0.128 58.607 58.200 0.464 0.000 0.913 399 S CB 0.128 63.648 63.200 0.533 0.000 0.837 399 S HN 0.660 nan 8.310 nan 0.000 0.487 400 K N 1.691 122.250 120.400 0.266 0.000 2.158 400 K HA -0.287 4.038 4.320 0.008 0.000 0.151 400 K C 0.494 177.146 176.600 0.086 0.000 0.850 400 K CA 2.304 58.637 56.287 0.078 0.000 0.360 400 K CB -1.629 30.767 32.500 -0.172 0.000 0.730 400 K HN 0.628 nan 8.250 nan 0.000 0.797 401 D N 0.950 121.388 120.400 0.063 0.000 2.328 401 D HA -0.014 4.630 4.640 0.008 0.000 0.221 401 D C 1.193 177.466 176.300 -0.047 0.000 1.072 401 D CA 0.317 54.330 54.000 0.021 0.000 0.850 401 D CB 0.074 40.873 40.800 -0.002 0.000 0.922 401 D HN 0.200 nan 8.370 nan 0.000 0.516 402 R N -0.213 120.213 120.500 -0.123 0.000 2.235 402 R HA 0.138 4.483 4.340 0.008 0.000 0.213 402 R C -0.124 175.663 176.300 -0.855 0.000 1.059 402 R CA 0.405 56.180 56.100 -0.541 0.000 0.997 402 R CB -0.318 29.526 30.300 -0.760 0.000 0.884 402 R HN 0.244 nan 8.270 nan 0.000 0.462 403 F N -1.097 118.873 119.950 0.032 0.000 2.650 403 F HA 0.376 4.910 4.527 0.010 0.000 0.320 403 F C 0.342 176.153 175.800 0.019 0.000 1.091 403 F CA -1.337 56.673 58.000 0.016 0.000 0.962 403 F CB 0.614 39.630 39.000 0.026 0.000 1.363 403 F HN -0.352 nan 8.300 nan 0.000 0.482 404 L N 1.928 123.283 121.223 0.218 0.000 2.559 404 L HA -0.005 4.339 4.340 0.008 0.000 0.282 404 L C 0.402 177.346 176.870 0.124 0.000 1.232 404 L CA -0.014 54.899 54.840 0.121 0.000 0.885 404 L CB -0.039 42.072 42.059 0.088 0.000 1.131 404 L HN 0.545 nan 8.230 nan 0.000 0.498 405 N N 2.284 121.035 118.700 0.086 0.000 2.440 405 N HA 0.031 4.776 4.740 0.008 0.000 0.265 405 N C 0.351 175.903 175.510 0.070 0.000 1.239 405 N CA -0.111 52.986 53.050 0.079 0.000 0.909 405 N CB 1.129 39.647 38.487 0.051 0.000 1.066 405 N HN 0.398 nan 8.380 nan 0.000 0.474 406 V N 0.956 120.918 119.914 0.079 0.000 3.427 406 V HA 0.628 4.753 4.120 0.008 0.000 0.305 406 V C 0.982 177.113 176.094 0.062 0.000 1.412 406 V CA 0.293 62.632 62.300 0.065 0.000 1.086 406 V CB -0.708 31.156 31.823 0.067 0.000 0.964 406 V HN 0.832 nan 8.190 nan 0.000 0.439 407 G N 0.596 109.433 108.800 0.061 0.000 2.362 407 G HA2 -0.028 3.936 3.960 0.008 0.000 0.517 407 G HA3 -0.028 3.936 3.960 0.008 0.000 0.517 407 G C -2.199 172.737 174.900 0.060 0.000 1.256 407 G CA -0.167 44.966 45.100 0.055 0.000 1.027 407 G HN 0.149 nan 8.290 nan 0.000 0.491 408 P HA 0.102 nan 4.420 nan 0.000 0.219 408 P C 0.771 178.114 177.300 0.072 0.000 1.146 408 P CA 0.772 63.905 63.100 0.055 0.000 0.808 408 P CB 0.154 31.883 31.700 0.049 0.000 0.779 409 L N -0.220 121.055 121.223 0.087 0.000 2.272 409 L HA 0.355 4.700 4.340 0.008 0.000 0.289 409 L C -0.241 176.699 176.870 0.117 0.000 1.032 409 L CA -0.468 54.434 54.840 0.103 0.000 0.810 409 L CB 0.437 42.568 42.059 0.121 0.000 1.205 409 L HN -0.264 nan 8.230 nan 0.000 0.422 410 K N 6.148 126.622 120.400 0.124 0.000 2.281 410 K HA 0.626 4.950 4.320 0.008 0.000 0.242 410 K C -2.428 174.254 176.600 0.138 0.000 0.971 410 K CA -1.774 54.600 56.287 0.145 0.000 0.834 410 K CB 1.456 34.059 32.500 0.172 0.000 1.181 410 K HN 0.481 nan 8.250 nan 0.000 0.435 411 P HA 0.038 nan 4.420 nan 0.000 0.273 411 P C -0.757 176.624 177.300 0.135 0.000 1.250 411 P CA -0.145 63.007 63.100 0.087 0.000 0.793 411 P CB 0.638 32.316 31.700 -0.038 0.000 1.011 412 E N 0.557 120.812 120.200 0.092 0.000 2.322 412 E HA 0.265 4.620 4.350 0.008 0.000 0.257 412 E C -0.112 176.611 176.600 0.205 0.000 1.155 412 E CA -0.455 56.019 56.400 0.123 0.000 0.936 412 E CB 0.188 29.922 29.700 0.057 0.000 1.130 412 E HN 0.351 nan 8.360 nan 0.000 0.465 413 N N 1.405 120.246 118.700 0.236 0.000 2.573 413 N HA 0.137 4.882 4.740 0.008 0.000 0.262 413 N C -1.765 173.882 175.510 0.228 0.000 1.029 413 N CA -0.389 52.844 53.050 0.304 0.000 0.882 413 N CB 0.586 39.264 38.487 0.318 0.000 1.204 413 N HN 0.107 nan 8.380 nan 0.000 0.519 414 D N 2.312 122.860 120.400 0.247 0.000 2.396 414 D HA 0.201 4.846 4.640 0.008 0.000 0.225 414 D C -0.138 176.313 176.300 0.251 0.000 1.121 414 D CA 0.003 54.163 54.000 0.267 0.000 0.853 414 D CB 1.053 42.090 40.800 0.395 0.000 1.043 414 D HN 0.452 nan 8.370 nan 0.000 0.500 415 Q N 1.042 120.966 119.800 0.207 0.000 2.230 415 Q HA 0.462 4.806 4.340 0.008 0.000 0.253 415 Q C -0.488 175.623 176.000 0.185 0.000 0.919 415 Q CA -1.017 54.900 55.803 0.190 0.000 0.908 415 Q CB 2.377 31.203 28.738 0.146 0.000 1.245 415 Q HN 0.304 nan 8.270 nan 0.000 0.437 416 L N 3.397 124.734 121.223 0.189 0.000 2.289 416 L HA 0.500 4.845 4.340 0.008 0.000 0.285 416 L C -1.293 175.713 176.870 0.226 0.000 1.049 416 L CA 0.061 54.996 54.840 0.159 0.000 0.804 416 L CB 0.765 42.835 42.059 0.018 0.000 1.195 416 L HN 0.544 nan 8.230 nan 0.000 0.428 417 I N 4.008 124.742 120.570 0.274 0.000 2.545 417 I HA 0.303 4.477 4.170 0.008 0.000 0.292 417 I C -0.870 175.439 176.117 0.320 0.000 1.040 417 I CA -0.789 60.663 61.300 0.253 0.000 1.068 417 I CB 1.939 40.020 38.000 0.136 0.000 1.251 417 I HN 0.504 nan 8.210 nan 0.000 0.424 418 D N 6.863 127.395 120.400 0.219 0.000 2.316 418 D HA 0.272 4.916 4.640 0.008 0.000 0.245 418 D C 0.413 176.675 176.300 -0.063 0.000 1.171 418 D CA -0.156 53.822 54.000 -0.037 0.000 0.856 418 D CB 1.148 41.904 40.800 -0.074 0.000 1.090 418 D HN 0.562 nan 8.370 nan 0.000 0.476 419 I N 0.988 121.474 120.570 -0.141 0.000 3.936 419 I HA 0.119 4.294 4.170 0.008 0.000 0.330 419 I C 1.345 177.424 176.117 -0.063 0.000 1.509 419 I CA -0.436 60.817 61.300 -0.079 0.000 1.126 419 I CB 0.233 38.111 38.000 -0.203 0.000 1.115 419 I HN 0.134 nan 8.210 nan 0.000 0.424 420 S N 0.668 116.285 115.700 -0.138 0.000 2.447 420 S HA 0.134 4.608 4.470 0.008 0.000 0.233 420 S C 1.172 175.746 174.600 -0.043 0.000 1.006 420 S CA 0.484 58.617 58.200 -0.111 0.000 0.957 420 S CB -0.602 62.490 63.200 -0.179 0.000 0.773 420 S HN 0.580 nan 8.310 nan 0.000 0.507 421 G N 0.430 109.216 108.800 -0.023 0.000 2.642 421 G HA2 0.435 4.399 3.960 0.008 0.000 0.291 421 G HA3 0.435 4.399 3.960 0.008 0.000 0.291 421 G C -0.242 174.678 174.900 0.033 0.000 1.345 421 G CA -0.286 44.816 45.100 0.004 0.000 1.043 421 G HN 0.095 nan 8.290 nan 0.000 0.528 422 D N -0.370 120.049 120.400 0.032 0.000 2.144 422 D HA 0.007 4.652 4.640 0.008 0.000 0.200 422 D C 0.679 177.012 176.300 0.055 0.000 0.978 422 D CA 1.133 55.157 54.000 0.040 0.000 0.833 422 D CB 0.247 41.065 40.800 0.030 0.000 0.961 422 D HN 0.048 nan 8.370 nan 0.000 0.470 423 K N 0.379 120.811 120.400 0.053 0.000 2.208 423 K HA 0.415 4.740 4.320 0.008 0.000 0.247 423 K C 0.227 176.872 176.600 0.075 0.000 0.953 423 K CA -0.516 55.810 56.287 0.065 0.000 0.837 423 K CB 2.100 34.632 32.500 0.052 0.000 1.131 423 K HN -0.032 nan 8.250 nan 0.000 0.431 424 M N 1.293 120.951 119.600 0.097 0.000 2.250 424 M HA 0.251 4.736 4.480 0.008 0.000 0.344 424 M C -0.216 176.132 176.300 0.081 0.000 1.150 424 M CA -0.662 54.698 55.300 0.100 0.000 1.147 424 M CB 0.914 33.595 32.600 0.135 0.000 1.498 424 M HN 0.050 nan 8.290 nan 0.000 0.461 425 V N 3.902 123.864 119.914 0.081 0.000 2.443 425 V HA 0.281 4.405 4.120 0.008 0.000 0.293 425 V C -0.701 175.467 176.094 0.123 0.000 1.021 425 V CA -0.880 61.474 62.300 0.089 0.000 0.848 425 V CB 1.660 33.528 31.823 0.075 0.000 0.998 425 V HN 0.645 nan 8.190 nan 0.000 0.424 426 L N 7.025 128.318 121.223 0.116 0.000 2.361 426 L HA 0.397 4.742 4.340 0.008 0.000 0.278 426 L C 0.813 177.768 176.870 0.142 0.000 1.113 426 L CA 0.807 55.727 54.840 0.133 0.000 0.849 426 L CB 1.367 43.498 42.059 0.120 0.000 1.155 426 L HN 0.601 nan 8.230 nan 0.000 0.452 427 V N 1.732 121.755 119.914 0.182 0.000 3.539 427 V HA 0.402 4.527 4.120 0.008 0.000 0.262 427 V C 0.338 176.550 176.094 0.196 0.000 1.381 427 V CA 0.047 62.460 62.300 0.189 0.000 1.060 427 V CB -0.277 31.704 31.823 0.263 0.000 0.842 427 V HN 0.889 nan 8.190 nan 0.000 0.445 428 H N 0.403 119.515 119.070 0.070 0.000 2.974 428 H HA 0.578 5.139 4.556 0.008 0.000 0.366 428 H C -1.933 173.437 175.328 0.071 0.000 1.155 428 H CA -0.238 55.837 56.048 0.044 0.000 1.186 428 H CB 2.618 32.376 29.762 -0.006 0.000 1.799 428 H HN 0.310 nan 8.280 nan 0.000 0.541 429 D N 1.817 122.018 120.400 -0.331 0.000 2.344 429 D HA 0.372 5.017 4.640 0.008 0.000 0.239 429 D C -0.128 176.201 176.300 0.048 0.000 1.064 429 D CA -0.092 53.885 54.000 -0.038 0.000 0.829 429 D CB 1.787 42.535 40.800 -0.086 0.000 1.129 429 D HN 0.647 nan 8.370 nan 0.000 0.506 430 G N 2.786 111.756 108.800 0.282 0.000 2.588 430 G HA2 0.460 4.424 3.960 0.008 0.000 0.312 430 G HA3 0.460 4.424 3.960 0.008 0.000 0.312 430 G C -2.673 172.285 174.900 0.098 0.000 1.257 430 G CA -1.419 43.816 45.100 0.225 0.000 0.994 430 G HN 0.181 nan 8.290 nan 0.000 0.498 431 P HA 0.241 nan 4.420 nan 0.000 0.276 431 P C -0.126 177.067 177.300 -0.177 0.000 1.230 431 P CA 0.145 62.962 63.100 -0.471 0.000 0.776 431 P CB 1.412 32.395 31.700 -1.194 0.000 0.888 432 T N 0.242 114.765 114.554 -0.051 0.000 2.909 432 T HA 0.486 4.841 4.350 0.008 0.000 0.299 432 T C -0.655 174.098 174.700 0.088 0.000 1.073 432 T CA -0.787 61.328 62.100 0.024 0.000 0.999 432 T CB 0.952 69.867 68.868 0.079 0.000 1.098 432 T HN 0.158 nan 8.240 nan 0.000 0.477 433 F N 3.123 123.063 119.950 -0.016 0.000 2.418 433 F HA 0.521 5.053 4.527 0.008 0.000 0.341 433 F C 1.126 176.948 175.800 0.037 0.000 1.120 433 F CA -0.224 57.781 58.000 0.008 0.000 1.232 433 F CB 0.158 39.161 39.000 0.004 0.000 1.175 433 F HN 1.169 nan 8.300 nan 0.000 0.569 434 A N 4.747 126.818 122.820 -1.248 0.000 1.693 434 A HA -0.233 4.092 4.320 0.008 0.000 0.236 434 A C 0.645 177.994 177.584 -0.392 0.000 1.169 434 A CA 1.356 52.819 52.037 -0.958 0.000 0.773 434 A CB -1.909 16.227 19.000 -1.441 0.000 1.147 434 A HN 0.938 nan 8.150 nan 0.000 0.292 435 E N -1.366 118.686 120.200 -0.246 0.000 2.708 435 E HA -0.184 4.171 4.350 0.008 0.000 0.150 435 E C -2.341 174.154 176.600 -0.175 0.000 1.853 435 E CA 0.588 56.870 56.400 -0.198 0.000 0.643 435 E CB -0.689 28.855 29.700 -0.258 0.000 1.078 435 E HN 0.600 nan 8.360 nan 0.000 0.345 436 P HA 0.094 nan 4.420 nan 0.000 0.276 436 P C 0.124 177.315 177.300 -0.180 0.000 1.244 436 P CA -0.211 62.901 63.100 0.020 0.000 0.801 436 P CB 0.723 32.567 31.700 0.241 0.000 1.006 437 H N -0.470 118.536 119.070 -0.108 0.000 2.398 437 H HA 0.195 4.756 4.556 0.008 0.000 0.279 437 H C -0.063 175.113 175.328 -0.255 0.000 1.114 437 H CA 0.584 56.594 56.048 -0.063 0.000 1.609 437 H CB 0.085 29.789 29.762 -0.097 0.000 1.460 437 H HN 0.412 nan 8.280 nan 0.000 0.608 438 D N -0.147 119.991 120.400 -0.438 0.000 2.384 438 D HA 0.598 5.243 4.640 0.008 0.000 0.250 438 D C -0.969 175.023 176.300 -0.514 0.000 1.029 438 D CA -0.475 53.127 54.000 -0.663 0.000 0.990 438 D CB 1.939 42.205 40.800 -0.889 0.000 1.175 438 D HN 0.508 nan 8.370 nan 0.000 0.532 439 A N 0.246 122.754 122.820 -0.519 0.000 2.601 439 A HA 0.673 4.998 4.320 0.008 0.000 0.291 439 A C -1.313 176.072 177.584 -0.331 0.000 1.075 439 A CA -0.651 51.011 52.037 -0.625 0.000 0.671 439 A CB 0.692 18.764 19.000 -1.547 0.000 1.277 439 A HN 0.618 nan 8.150 nan 0.000 0.417 440 I N -2.536 117.941 120.570 -0.156 0.000 3.074 440 I HA 0.976 5.151 4.170 0.008 0.000 0.310 440 I C -0.304 175.899 176.117 0.144 0.000 1.153 440 I CA -1.193 60.139 61.300 0.053 0.000 0.993 440 I CB 2.256 40.347 38.000 0.151 0.000 1.237 440 I HN 1.147 nan 8.210 nan 0.000 0.443 441 A N 2.976 125.912 122.820 0.193 0.000 2.435 441 A HA 0.887 5.211 4.320 0.008 0.000 0.304 441 A C -1.204 176.550 177.584 0.283 0.000 1.064 441 A CA -0.647 51.501 52.037 0.186 0.000 0.727 441 A CB 1.926 20.959 19.000 0.055 0.000 1.284 441 A HN 0.622 nan 8.150 nan 0.000 0.415 442 V N 2.583 122.706 119.914 0.348 0.000 2.760 442 V HA 0.316 4.440 4.120 0.008 0.000 0.309 442 V C -0.221 176.197 176.094 0.540 0.000 1.077 442 V CA -0.769 61.794 62.300 0.437 0.000 0.910 442 V CB 1.716 33.759 31.823 0.366 0.000 1.008 442 V HN 1.004 nan 8.190 nan 0.000 0.424 443 H N 5.999 125.353 119.070 0.475 0.000 2.848 443 H HA 0.129 4.690 4.556 0.008 0.000 0.341 443 H C -1.928 173.589 175.328 0.314 0.000 1.060 443 H CA -1.092 55.225 56.048 0.448 0.000 1.444 443 H CB 2.066 32.033 29.762 0.342 0.000 1.446 443 H HN 0.340 nan 8.280 nan 0.000 0.583 444 P HA -0.195 nan 4.420 nan 0.000 0.217 444 P C 1.613 179.077 177.300 0.273 0.000 1.148 444 P CA 2.160 65.427 63.100 0.279 0.000 0.828 444 P CB 0.115 31.870 31.700 0.093 0.000 0.783 445 S N -1.062 114.914 115.700 0.461 0.000 2.419 445 S HA -0.162 4.313 4.470 0.008 0.000 0.235 445 S C 1.908 176.603 174.600 0.159 0.000 1.019 445 S CA 1.115 59.483 58.200 0.280 0.000 0.982 445 S CB -1.617 61.726 63.200 0.238 0.000 0.789 445 S HN 0.104 nan 8.310 nan 0.000 0.490 446 I N 0.777 121.460 120.570 0.189 0.000 2.315 446 I HA 0.026 4.200 4.170 0.008 0.000 0.248 446 I C 1.111 177.230 176.117 0.004 0.000 1.117 446 I CA 1.007 62.361 61.300 0.091 0.000 1.404 446 I CB -0.181 37.902 38.000 0.139 0.000 1.071 446 I HN 0.244 nan 8.210 nan 0.000 0.419 447 L N 0.631 121.847 121.223 -0.012 0.000 2.990 447 L HA 0.152 4.497 4.340 0.008 0.000 0.231 447 L C 1.457 178.268 176.870 -0.098 0.000 1.341 447 L CA -0.165 54.592 54.840 -0.138 0.000 1.208 447 L CB -0.088 41.776 42.059 -0.325 0.000 1.571 447 L HN 0.064 nan 8.230 nan 0.000 0.453 448 S N -0.992 114.677 115.700 -0.052 0.000 2.428 448 S HA -0.117 4.358 4.470 0.008 0.000 0.230 448 S C 1.306 175.867 174.600 -0.065 0.000 1.014 448 S CA 0.683 58.863 58.200 -0.033 0.000 0.957 448 S CB -0.008 63.182 63.200 -0.017 0.000 0.784 448 S HN 0.485 nan 8.310 nan 0.000 0.499 449 D N 1.373 121.711 120.400 -0.104 0.000 2.538 449 D HA 0.175 4.820 4.640 0.008 0.000 0.234 449 D C -0.454 175.755 176.300 -0.151 0.000 1.191 449 D CA -0.107 53.821 54.000 -0.121 0.000 0.828 449 D CB -0.225 40.491 40.800 -0.140 0.000 0.981 449 D HN 0.320 nan 8.370 nan 0.000 0.490 450 I N 1.952 122.438 120.570 -0.139 0.000 2.379 450 I HA 0.027 4.202 4.170 0.008 0.000 0.290 450 I C 0.994 177.030 176.117 -0.135 0.000 1.063 450 I CA -0.204 61.003 61.300 -0.156 0.000 1.351 450 I CB 0.678 38.597 38.000 -0.135 0.000 1.410 450 I HN -0.335 nan 8.210 nan 0.000 0.505 451 K N 4.197 124.487 120.400 -0.182 0.000 2.219 451 K HA 0.200 4.525 4.320 0.008 0.000 0.258 451 K C 0.688 177.193 176.600 -0.159 0.000 1.008 451 K CA -0.288 55.894 56.287 -0.175 0.000 0.928 451 K CB 1.012 33.369 32.500 -0.239 0.000 0.983 451 K HN 0.523 nan 8.250 nan 0.000 0.484 452 S N 0.028 115.662 115.700 -0.110 0.000 2.475 452 S HA 0.012 4.486 4.470 0.008 0.000 0.224 452 S C 0.483 175.042 174.600 -0.069 0.000 1.042 452 S CA -0.141 58.014 58.200 -0.075 0.000 0.935 452 S CB 0.342 63.520 63.200 -0.036 0.000 0.801 452 S HN 0.569 nan 8.310 nan 0.000 0.509 453 V N -2.169 117.708 119.914 -0.063 0.000 3.078 453 V HA 0.693 4.818 4.120 0.008 0.000 0.311 453 V C -1.488 174.612 176.094 0.008 0.000 1.138 453 V CA -1.667 60.643 62.300 0.016 0.000 1.007 453 V CB 0.770 32.641 31.823 0.079 0.000 1.045 453 V HN 0.343 nan 8.190 nan 0.000 0.432 454 W N 0.438 121.788 121.300 0.084 0.000 2.126 454 W HA 0.456 5.121 4.660 0.008 0.000 0.346 454 W C 0.290 176.899 176.519 0.149 0.000 1.279 454 W CA 0.418 57.854 57.345 0.152 0.000 1.259 454 W CB 0.221 29.878 29.460 0.329 0.000 1.133 454 W HN 0.586 nan 8.180 nan 0.000 0.592 455 D N 1.700 122.337 120.400 0.395 0.000 2.256 455 D HA 0.123 4.768 4.640 0.008 0.000 0.250 455 D C 1.349 177.888 176.300 0.398 0.000 1.093 455 D CA -0.345 53.810 54.000 0.259 0.000 0.882 455 D CB 1.202 42.077 40.800 0.125 0.000 1.185 455 D HN 0.140 nan 8.370 nan 0.000 0.437 456 R N 1.741 122.439 120.500 0.330 0.000 2.152 456 R HA -0.099 4.246 4.340 0.008 0.000 0.232 456 R C 0.360 176.925 176.300 0.441 0.000 1.117 456 R CA 0.863 57.209 56.100 0.410 0.000 0.981 456 R CB -0.344 30.097 30.300 0.234 0.000 0.870 456 R HN 0.411 nan 8.270 nan 0.000 0.451 457 N N 1.144 119.965 118.700 0.201 0.000 2.376 457 N HA -0.001 4.743 4.740 0.008 0.000 0.249 457 N C -0.609 174.805 175.510 -0.160 0.000 1.140 457 N CA -0.057 53.031 53.050 0.063 0.000 0.870 457 N CB 0.278 38.789 38.487 0.040 0.000 1.124 457 N HN 0.078 nan 8.380 nan 0.000 0.505 458 D N 1.018 121.189 120.400 -0.382 0.000 2.424 458 D HA 0.001 4.646 4.640 0.008 0.000 0.244 458 D C -1.259 174.557 176.300 -0.807 0.000 1.134 458 D CA -1.409 52.225 54.000 -0.610 0.000 0.881 458 D CB 1.448 41.793 40.800 -0.759 0.000 1.191 458 D HN 0.140 nan 8.370 nan 0.000 0.445 459 P HA -0.137 nan 4.420 nan 0.000 0.225 459 P C 1.739 178.848 177.300 -0.318 0.000 1.148 459 P CA 0.428 63.343 63.100 -0.308 0.000 0.779 459 P CB 0.221 31.831 31.700 -0.150 0.000 0.780 460 M N -0.802 118.556 119.600 -0.405 0.000 2.108 460 M HA -0.139 4.346 4.480 0.008 0.000 0.257 460 M C 1.310 177.573 176.300 -0.062 0.000 1.071 460 M CA 1.815 56.999 55.300 -0.193 0.000 1.093 460 M CB -1.229 31.282 32.600 -0.149 0.000 1.345 460 M HN 0.247 nan 8.290 nan 0.000 0.403 461 W N -1.959 119.308 121.300 -0.056 0.000 2.570 461 W HA 0.692 5.357 4.660 0.008 0.000 0.410 461 W C 1.293 177.788 176.519 -0.040 0.000 0.889 461 W CA -0.109 57.194 57.345 -0.070 0.000 2.386 461 W CB -1.417 27.975 29.460 -0.113 0.000 1.228 461 W HN 0.036 nan 8.180 nan 0.000 0.692 462 A N 0.841 123.630 122.820 -0.052 0.000 1.883 462 A HA -0.241 4.083 4.320 0.008 0.000 0.217 462 A C 2.016 179.623 177.584 0.038 0.000 1.186 462 A CA 2.077 54.099 52.037 -0.027 0.000 0.624 462 A CB -0.457 18.503 19.000 -0.067 0.000 0.822 462 A HN 0.497 nan 8.150 nan 0.000 0.444 463 E N -0.984 119.237 120.200 0.035 0.000 2.077 463 E HA -0.133 4.222 4.350 0.008 0.000 0.193 463 E C 2.116 178.745 176.600 0.049 0.000 0.989 463 E CA 1.611 58.030 56.400 0.031 0.000 0.800 463 E CB -0.237 29.472 29.700 0.015 0.000 0.746 463 E HN 0.654 nan 8.360 nan 0.000 0.452 464 T N 0.700 115.302 114.554 0.080 0.000 2.746 464 T HA -0.179 4.175 4.350 0.008 0.000 0.267 464 T C 1.837 176.601 174.700 0.107 0.000 1.039 464 T CA 1.229 63.373 62.100 0.074 0.000 1.142 464 T CB -0.158 68.755 68.868 0.075 0.000 0.866 464 T HN 0.141 nan 8.240 nan 0.000 0.444 465 R N 0.958 121.549 120.500 0.152 0.000 2.092 465 R HA 0.029 4.374 4.340 0.008 0.000 0.231 465 R C 2.615 178.958 176.300 0.072 0.000 1.119 465 R CA 1.221 57.401 56.100 0.134 0.000 0.970 465 R CB -0.424 29.986 30.300 0.183 0.000 0.864 465 R HN 0.367 nan 8.270 nan 0.000 0.440 466 A N 0.769 123.623 122.820 0.057 0.000 1.877 466 A HA -0.254 4.070 4.320 0.008 0.000 0.216 466 A C 2.072 179.671 177.584 0.025 0.000 1.186 466 A CA 1.675 53.730 52.037 0.030 0.000 0.620 466 A CB -0.630 18.382 19.000 0.020 0.000 0.822 466 A HN 0.451 nan 8.150 nan 0.000 0.443 467 Q N -0.089 119.734 119.800 0.038 0.000 2.124 467 Q HA -0.026 4.319 4.340 0.008 0.000 0.202 467 Q C 1.986 178.023 176.000 0.063 0.000 0.977 467 Q CA 2.113 57.942 55.803 0.043 0.000 0.850 467 Q CB -0.618 28.145 28.738 0.043 0.000 0.901 467 Q HN 0.555 nan 8.270 nan 0.000 0.429 468 A N 0.527 123.396 122.820 0.082 0.000 1.877 468 A HA -0.230 4.095 4.320 0.008 0.000 0.216 468 A C 1.925 179.447 177.584 -0.103 0.000 1.186 468 A CA 1.719 53.744 52.037 -0.019 0.000 0.620 468 A CB -0.648 18.345 19.000 -0.011 0.000 0.822 468 A HN 0.588 nan 8.150 nan 0.000 0.443 469 E N -0.157 120.015 120.200 -0.047 0.000 2.110 469 E HA -0.118 4.237 4.350 0.008 0.000 0.193 469 E C 2.204 178.776 176.600 -0.047 0.000 0.988 469 E CA 0.944 57.315 56.400 -0.049 0.000 0.804 469 E CB -0.311 29.377 29.700 -0.021 0.000 0.745 469 E HN 0.625 nan 8.360 nan 0.000 0.458 470 A N 1.527 124.330 122.820 -0.029 0.000 2.015 470 A HA -0.169 4.156 4.320 0.008 0.000 0.219 470 A C 1.488 179.049 177.584 -0.037 0.000 1.163 470 A CA 1.330 53.352 52.037 -0.025 0.000 0.646 470 A CB -0.065 18.929 19.000 -0.010 0.000 0.806 470 A HN 0.052 nan 8.150 nan 0.000 0.448 471 D N -1.173 119.194 120.400 -0.055 0.000 2.340 471 D HA 0.225 4.870 4.640 0.008 0.000 0.220 471 D C 1.325 177.551 176.300 -0.123 0.000 1.039 471 D CA 1.049 55.002 54.000 -0.078 0.000 0.866 471 D CB 0.056 40.807 40.800 -0.081 0.000 0.913 471 D HN 0.562 nan 8.370 nan 0.000 0.523 472 G N 0.503 109.231 108.800 -0.120 0.000 2.147 472 G HA2 -0.255 3.709 3.960 0.008 0.000 0.244 472 G HA3 -0.255 3.709 3.960 0.008 0.000 0.244 472 G C 0.197 174.995 174.900 -0.170 0.000 1.005 472 G CA 0.242 45.273 45.100 -0.116 0.000 0.713 472 G HN 0.272 nan 8.290 nan 0.000 0.515 473 V N 0.438 120.194 119.914 -0.264 0.000 2.513 473 V HA 0.582 4.707 4.120 0.008 0.000 0.299 473 V C -0.313 175.626 176.094 -0.258 0.000 1.035 473 V CA -0.735 61.347 62.300 -0.363 0.000 0.889 473 V CB 1.991 33.327 31.823 -0.813 0.000 0.988 473 V HN 0.292 nan 8.190 nan 0.000 0.440 474 D N 3.859 124.150 120.400 -0.182 0.000 2.454 474 D HA 0.271 4.916 4.640 0.008 0.000 0.225 474 D C 1.063 177.306 176.300 -0.095 0.000 1.081 474 D CA -0.501 53.438 54.000 -0.102 0.000 0.864 474 D CB 1.108 41.875 40.800 -0.054 0.000 1.040 474 D HN 0.565 nan 8.370 nan 0.000 0.517 475 I N -0.145 120.376 120.570 -0.083 0.000 3.241 475 I HA -0.005 4.169 4.170 0.008 0.000 0.280 475 I C 0.411 176.504 176.117 -0.039 0.000 1.320 475 I CA 0.480 61.742 61.300 -0.065 0.000 1.413 475 I CB 0.164 38.137 38.000 -0.045 0.000 1.060 475 I HN -0.001 nan 8.210 nan 0.000 0.500 476 D N 1.220 121.616 120.400 -0.006 0.000 2.348 476 D HA 0.001 4.646 4.640 0.008 0.000 0.211 476 D C 1.255 177.576 176.300 0.035 0.000 0.998 476 D CA 0.436 54.449 54.000 0.022 0.000 0.873 476 D CB 0.151 40.976 40.800 0.041 0.000 0.925 476 D HN 0.515 nan 8.370 nan 0.000 0.524 477 N N 0.225 118.944 118.700 0.033 0.000 2.994 477 N HA 0.103 4.848 4.740 0.008 0.000 0.216 477 N C 0.530 176.112 175.510 0.120 0.000 1.166 477 N CA 0.194 53.294 53.050 0.083 0.000 1.155 477 N CB 0.461 38.992 38.487 0.073 0.000 1.489 477 N HN -0.004 nan 8.380 nan 0.000 0.556 478 E N 0.020 120.111 120.200 -0.182 0.000 2.858 478 E HA 0.123 4.477 4.350 0.008 0.000 0.195 478 E C -0.985 175.572 176.600 -0.071 0.000 0.952 478 E CA -0.050 56.271 56.400 -0.131 0.000 1.294 478 E CB 1.382 31.080 29.700 -0.004 0.000 1.048 478 E HN 0.249 nan 8.360 nan 0.000 0.485 479 E N 1.386 121.546 120.200 -0.066 0.000 2.376 479 E HA 0.146 4.500 4.350 0.008 0.000 0.266 479 E C -0.890 175.708 176.600 -0.003 0.000 1.009 479 E CA -0.026 56.351 56.400 -0.038 0.000 0.902 479 E CB 0.816 30.464 29.700 -0.088 0.000 0.972 479 E HN -0.155 nan 8.360 nan 0.000 0.439 480 V N 6.689 126.589 119.914 -0.023 0.000 2.350 480 V HA 0.248 4.373 4.120 0.008 0.000 0.285 480 V C -0.368 175.717 176.094 -0.014 0.000 1.014 480 V CA -0.795 61.473 62.300 -0.053 0.000 0.831 480 V CB 1.147 32.935 31.823 -0.057 0.000 1.000 480 V HN 0.622 nan 8.190 nan 0.000 0.433 481 I N 5.794 126.367 120.570 0.006 0.000 2.315 481 I HA 0.460 4.635 4.170 0.008 0.000 0.291 481 I C 0.353 176.459 176.117 -0.019 0.000 1.006 481 I CA -0.512 60.794 61.300 0.010 0.000 1.265 481 I CB 1.381 39.420 38.000 0.064 0.000 1.387 481 I HN 0.459 nan 8.210 nan 0.000 0.475 482 R N 4.168 124.659 120.500 -0.015 0.000 2.221 482 R HA 0.289 4.634 4.340 0.008 0.000 0.327 482 R C -0.462 175.827 176.300 -0.019 0.000 1.033 482 R CA -0.461 55.628 56.100 -0.018 0.000 0.887 482 R CB 0.774 31.070 30.300 -0.008 0.000 1.057 482 R HN 0.456 nan 8.270 nan 0.000 0.455 483 D N 1.941 122.325 120.400 -0.027 0.000 2.552 483 D HA 0.283 4.927 4.640 0.008 0.000 0.285 483 D C 0.828 177.111 176.300 -0.027 0.000 1.206 483 D CA 0.425 54.409 54.000 -0.027 0.000 0.826 483 D CB 0.328 41.109 40.800 -0.032 0.000 1.179 483 D HN 0.721 nan 8.370 nan 0.000 0.508 484 G N 3.041 111.828 108.800 -0.020 0.000 2.565 484 G HA2 -0.383 3.582 3.960 0.008 0.000 0.295 484 G HA3 -0.383 3.582 3.960 0.008 0.000 0.295 484 G C 0.877 175.765 174.900 -0.019 0.000 1.165 484 G CA 0.239 45.328 45.100 -0.018 0.000 0.977 484 G HN 0.513 nan 8.290 nan 0.000 0.546 485 N N 1.239 119.925 118.700 -0.023 0.000 2.336 485 N HA 0.150 4.895 4.740 0.008 0.000 0.189 485 N C 0.458 175.945 175.510 -0.038 0.000 1.113 485 N CA 0.157 53.194 53.050 -0.023 0.000 0.858 485 N CB 0.136 38.612 38.487 -0.019 0.000 0.970 485 N HN 0.355 nan 8.380 nan 0.000 0.471 486 K N 0.749 121.119 120.400 -0.049 0.000 2.118 486 K HA 0.556 4.881 4.320 0.008 0.000 0.254 486 K C -0.931 175.620 176.600 -0.081 0.000 0.961 486 K CA -0.591 55.650 56.287 -0.077 0.000 0.876 486 K CB 2.636 35.088 32.500 -0.080 0.000 1.077 486 K HN -0.254 nan 8.250 nan 0.000 0.440 487 V N 2.167 122.007 119.914 -0.122 0.000 2.733 487 V HA 0.384 4.509 4.120 0.008 0.000 0.306 487 V C -0.936 175.030 176.094 -0.213 0.000 1.084 487 V CA -0.924 61.300 62.300 -0.127 0.000 0.905 487 V CB 1.965 33.732 31.823 -0.094 0.000 1.010 487 V HN 0.687 nan 8.190 nan 0.000 0.424 488 R N 2.823 123.198 120.500 -0.209 0.000 2.360 488 R HA 0.680 5.025 4.340 0.008 0.000 0.318 488 R C -1.324 174.729 176.300 -0.411 0.000 0.950 488 R CA -0.589 55.302 56.100 -0.348 0.000 0.837 488 R CB 2.213 32.350 30.300 -0.271 0.000 1.165 488 R HN 0.520 nan 8.270 nan 0.000 0.458 489 V N 4.877 124.426 119.914 -0.608 0.000 2.333 489 V HA 0.256 4.381 4.120 0.008 0.000 0.274 489 V C -0.730 174.942 176.094 -0.702 0.000 1.028 489 V CA -0.684 61.225 62.300 -0.652 0.000 0.851 489 V CB 0.453 31.669 31.823 -1.010 0.000 1.000 489 V HN 0.578 nan 8.190 nan 0.000 0.456 490 Y N 5.333 125.394 120.300 -0.398 0.000 2.341 490 Y HA 0.683 5.238 4.550 0.008 0.000 0.340 490 Y C 0.383 176.050 175.900 -0.387 0.000 0.997 490 Y CA -0.332 57.551 58.100 -0.360 0.000 1.149 490 Y CB 1.348 39.646 38.460 -0.270 0.000 1.171 490 Y HN 0.497 nan 8.280 nan 0.000 0.494 491 M N 1.513 120.935 119.600 -0.296 0.000 2.690 491 M HA 0.606 5.090 4.480 0.008 0.000 0.302 491 M C -0.777 175.334 176.300 -0.315 0.000 1.234 491 M CA -0.714 54.389 55.300 -0.328 0.000 0.853 491 M CB 2.539 34.947 32.600 -0.321 0.000 1.748 491 M HN 0.446 nan 8.290 nan 0.000 0.469 492 S N 0.535 115.979 115.700 -0.427 0.000 2.568 492 S HA 0.721 5.196 4.470 0.008 0.000 0.293 492 S C -0.969 173.464 174.600 -0.277 0.000 1.089 492 S CA -0.885 57.087 58.200 -0.380 0.000 0.945 492 S CB 2.019 64.891 63.200 -0.547 0.000 1.077 492 S HN 0.697 nan 8.310 nan 0.000 0.485 493 S N 0.440 116.047 115.700 -0.155 0.000 2.502 493 S HA 0.793 5.267 4.470 0.008 0.000 0.304 493 S C -1.128 173.402 174.600 -0.118 0.000 1.097 493 S CA -0.681 57.387 58.200 -0.220 0.000 1.045 493 S CB 1.199 64.175 63.200 -0.373 0.000 1.019 493 S HN 0.438 nan 8.310 nan 0.000 0.481 494 V N 2.502 122.374 119.914 -0.070 0.000 2.509 494 V HA 0.642 4.767 4.120 0.008 0.000 0.289 494 V C 0.546 176.624 176.094 -0.027 0.000 1.026 494 V CA -0.669 61.670 62.300 0.066 0.000 0.872 494 V CB 1.023 32.983 31.823 0.228 0.000 1.017 494 V HN 1.302 nan 8.190 nan 0.000 0.436 495 A N 7.271 130.111 122.820 0.033 0.000 2.603 495 A HA 0.279 4.603 4.320 0.008 0.000 0.235 495 A C -1.166 176.334 177.584 -0.140 0.000 1.035 495 A CA 0.161 52.219 52.037 0.035 0.000 0.755 495 A CB 0.003 19.199 19.000 0.325 0.000 0.954 495 A HN 0.694 nan 8.150 nan 0.000 0.511 496 P HA 0.241 nan 4.420 nan 0.000 0.257 496 P C -0.632 176.527 177.300 -0.236 0.000 1.737 496 P CA 0.019 62.901 63.100 -0.363 0.000 1.130 496 P CB 0.277 31.581 31.700 -0.660 0.000 1.572 497 S N -0.554 115.019 115.700 -0.212 0.000 2.588 497 S HA 0.543 5.017 4.470 0.008 0.000 0.275 497 S C -0.664 173.836 174.600 -0.165 0.000 1.130 497 S CA -0.394 57.721 58.200 -0.142 0.000 0.855 497 S CB 0.969 64.198 63.200 0.049 0.000 1.116 497 S HN -0.046 nan 8.310 nan 0.000 0.472 498 F N 1.701 121.703 119.950 0.085 0.000 2.371 498 F HA 0.231 4.763 4.527 0.008 0.000 0.329 498 F C 2.055 177.872 175.800 0.027 0.000 1.107 498 F CA -0.197 57.832 58.000 0.049 0.000 1.137 498 F CB 1.071 40.201 39.000 0.217 0.000 1.214 498 F HN 0.744 nan 8.300 nan 0.000 0.536 499 S N 0.969 116.637 115.700 -0.054 0.000 2.453 499 S HA 0.060 4.535 4.470 0.008 0.000 0.231 499 S C 0.383 175.023 174.600 0.067 0.000 1.005 499 S CA 0.573 58.595 58.200 -0.296 0.000 0.949 499 S CB -0.478 61.966 63.200 -1.261 0.000 0.774 499 S HN 0.419 nan 8.310 nan 0.000 0.510 500 I N 1.438 122.082 120.570 0.124 0.000 2.404 500 I HA 0.321 4.496 4.170 0.008 0.000 0.293 500 I C 0.709 177.029 176.117 0.339 0.000 0.992 500 I CA -0.512 60.903 61.300 0.192 0.000 1.149 500 I CB 2.050 40.117 38.000 0.112 0.000 1.315 500 I HN 0.116 nan 8.210 nan 0.000 0.446 501 E N 3.036 123.396 120.200 0.266 0.000 2.276 501 E HA 0.035 4.390 4.350 0.008 0.000 0.193 501 E C -0.057 176.631 176.600 0.146 0.000 0.983 501 E CA 0.296 56.823 56.400 0.212 0.000 0.861 501 E CB 0.453 30.241 29.700 0.146 0.000 0.817 501 E HN 0.694 nan 8.360 nan 0.000 0.485 502 S N 0.093 115.914 115.700 0.201 0.000 2.580 502 S HA 0.493 4.967 4.470 0.008 0.000 0.281 502 S C -1.102 173.641 174.600 0.239 0.000 1.129 502 S CA -1.198 57.077 58.200 0.125 0.000 0.862 502 S CB 0.583 63.741 63.200 -0.070 0.000 1.090 502 S HN 0.208 nan 8.310 nan 0.000 0.451 503 F N -0.932 119.046 119.950 0.048 0.000 2.613 503 F HA 0.914 5.446 4.527 0.008 0.000 0.310 503 F C -0.821 174.981 175.800 0.003 0.000 1.085 503 F CA -0.785 57.224 58.000 0.014 0.000 0.945 503 F CB 1.436 40.431 39.000 -0.009 0.000 1.298 503 F HN 0.558 nan 8.300 nan 0.000 0.455 504 T N 2.571 117.198 114.554 0.122 0.000 2.856 504 T HA 0.713 5.068 4.350 0.008 0.000 0.283 504 T C -0.550 174.213 174.700 0.105 0.000 1.008 504 T CA -0.532 61.575 62.100 0.012 0.000 0.997 504 T CB 1.702 70.574 68.868 0.008 0.000 0.992 504 T HN 0.968 nan 8.240 nan 0.000 0.454 505 V N 0.051 120.001 119.914 0.060 0.000 3.167 505 V HA 0.745 4.869 4.120 0.008 0.000 0.310 505 V C -1.181 174.948 176.094 0.060 0.000 1.207 505 V CA -1.372 60.983 62.300 0.092 0.000 1.059 505 V CB 1.942 33.851 31.823 0.143 0.000 1.079 505 V HN 0.724 nan 8.190 nan 0.000 0.446 506 K N 0.561 120.996 120.400 0.058 0.000 2.123 506 K HA 0.452 4.777 4.320 0.008 0.000 0.259 506 K C -0.392 176.247 176.600 0.065 0.000 0.960 506 K CA -0.553 55.764 56.287 0.050 0.000 0.872 506 K CB 2.043 34.563 32.500 0.034 0.000 1.079 506 K HN 0.889 nan 8.250 nan 0.000 0.440 507 E N 0.458 120.698 120.200 0.067 0.000 2.465 507 E HA -0.051 4.304 4.350 0.008 0.000 0.260 507 E C 0.589 177.223 176.600 0.057 0.000 0.980 507 E CA 1.105 57.551 56.400 0.077 0.000 0.927 507 E CB 0.162 29.902 29.700 0.067 0.000 0.934 507 E HN 0.806 nan 8.360 nan 0.000 0.459 508 G N 4.069 112.906 108.800 0.062 0.000 2.234 508 G HA2 -0.223 3.742 3.960 0.008 0.000 0.235 508 G HA3 -0.223 3.742 3.960 0.008 0.000 0.235 508 G C -0.094 174.824 174.900 0.029 0.000 0.997 508 G CA 0.046 45.168 45.100 0.037 0.000 0.623 508 G HN 0.641 nan 8.290 nan 0.000 0.514 509 D N 1.144 121.566 120.400 0.037 0.000 2.443 509 D HA 0.354 4.998 4.640 0.008 0.000 0.239 509 D C 0.571 176.856 176.300 -0.025 0.000 1.136 509 D CA 0.317 54.321 54.000 0.006 0.000 0.879 509 D CB 0.802 41.611 40.800 0.015 0.000 1.195 509 D HN 0.498 nan 8.370 nan 0.000 0.443 510 E N 1.810 121.966 120.200 -0.074 0.000 2.014 510 E HA 0.268 4.622 4.350 0.008 0.000 0.275 510 E C -1.158 175.295 176.600 -0.244 0.000 0.997 510 E CA -0.617 55.702 56.400 -0.135 0.000 0.804 510 E CB 0.507 30.142 29.700 -0.108 0.000 1.090 510 E HN 0.070 nan 8.360 nan 0.000 0.401 511 V N 4.264 123.910 119.914 -0.447 0.000 2.407 511 V HA 0.271 4.396 4.120 0.008 0.000 0.278 511 V C 0.204 175.823 176.094 -0.792 0.000 1.037 511 V CA -0.491 61.432 62.300 -0.628 0.000 0.900 511 V CB 1.596 32.964 31.823 -0.759 0.000 0.983 511 V HN 0.643 nan 8.190 nan 0.000 0.459 512 T N 4.417 118.648 114.554 -0.538 0.000 2.792 512 T HA 0.553 4.907 4.350 0.008 0.000 0.280 512 T C -0.415 173.970 174.700 -0.526 0.000 0.990 512 T CA -0.347 61.470 62.100 -0.471 0.000 0.960 512 T CB 1.648 70.298 68.868 -0.364 0.000 0.939 512 T HN 0.353 nan 8.240 nan 0.000 0.439 513 V N 4.825 124.445 119.914 -0.490 0.000 2.417 513 V HA 0.504 4.629 4.120 0.008 0.000 0.291 513 V C -0.558 175.149 176.094 -0.644 0.000 1.024 513 V CA -0.778 61.133 62.300 -0.648 0.000 0.861 513 V CB 1.257 32.621 31.823 -0.764 0.000 0.985 513 V HN 0.729 nan 8.190 nan 0.000 0.436 514 I N 5.722 125.865 120.570 -0.712 0.000 2.362 514 I HA 0.525 4.700 4.170 0.008 0.000 0.289 514 I C -0.280 175.531 176.117 -0.510 0.000 0.994 514 I CA -0.246 60.704 61.300 -0.583 0.000 1.158 514 I CB 1.860 39.460 38.000 -0.666 0.000 1.315 514 I HN 0.269 nan 8.210 nan 0.000 0.451 515 V N 4.749 124.405 119.914 -0.430 0.000 2.588 515 V HA 0.570 4.695 4.120 0.008 0.000 0.304 515 V C -0.165 175.753 176.094 -0.294 0.000 1.042 515 V CA -0.506 61.593 62.300 -0.335 0.000 0.877 515 V CB 2.054 33.715 31.823 -0.270 0.000 0.996 515 V HN 0.721 nan 8.190 nan 0.000 0.425 516 T N 3.586 117.989 114.554 -0.251 0.000 2.792 516 T HA 0.307 4.662 4.350 0.008 0.000 0.280 516 T C -0.171 174.425 174.700 -0.173 0.000 0.990 516 T CA -0.409 61.529 62.100 -0.270 0.000 0.960 516 T CB 0.953 69.680 68.868 -0.236 0.000 0.939 516 T HN 0.603 nan 8.240 nan 0.000 0.439 517 N N 3.586 122.191 118.700 -0.158 0.000 2.415 517 N HA 0.184 4.928 4.740 0.008 0.000 0.246 517 N C 0.703 176.211 175.510 -0.004 0.000 1.078 517 N CA -0.470 52.558 53.050 -0.038 0.000 0.942 517 N CB 0.285 38.779 38.487 0.011 0.000 1.140 517 N HN 0.566 nan 8.380 nan 0.000 0.501 518 L N 0.912 122.153 121.223 0.031 0.000 2.599 518 L HA 0.136 4.481 4.340 0.008 0.000 0.230 518 L C 0.215 177.142 176.870 0.095 0.000 1.141 518 L CA 0.212 55.092 54.840 0.067 0.000 0.877 518 L CB -0.172 41.951 42.059 0.106 0.000 1.009 518 L HN 0.362 nan 8.230 nan 0.000 0.447 519 D N 1.023 121.494 120.400 0.118 0.000 2.414 519 D HA 0.006 4.651 4.640 0.008 0.000 0.242 519 D C 0.709 177.069 176.300 0.099 0.000 1.129 519 D CA 0.426 54.502 54.000 0.126 0.000 0.885 519 D CB 1.270 42.176 40.800 0.176 0.000 1.198 519 D HN 0.189 nan 8.370 nan 0.000 0.437 520 E N 0.916 121.168 120.200 0.086 0.000 2.526 520 E HA 0.143 4.498 4.350 0.008 0.000 0.208 520 E C 0.168 176.806 176.600 0.063 0.000 0.997 520 E CA -0.221 56.225 56.400 0.077 0.000 0.961 520 E CB 0.649 30.390 29.700 0.068 0.000 1.030 520 E HN 0.421 nan 8.360 nan 0.000 0.483 521 I N 2.112 122.719 120.570 0.061 0.000 2.496 521 I HA -0.002 4.173 4.170 0.008 0.000 0.285 521 I C 0.535 176.673 176.117 0.035 0.000 1.080 521 I CA -0.471 60.856 61.300 0.046 0.000 1.404 521 I CB 0.435 38.465 38.000 0.049 0.000 1.403 521 I HN -0.110 nan 8.210 nan 0.000 0.539 522 D N 5.779 126.194 120.400 0.025 0.000 2.493 522 D HA -0.107 4.538 4.640 0.008 0.000 0.240 522 D C 0.691 176.999 176.300 0.013 0.000 1.142 522 D CA 0.935 54.944 54.000 0.016 0.000 0.872 522 D CB 0.495 41.300 40.800 0.008 0.000 1.173 522 D HN 0.622 nan 8.370 nan 0.000 0.467 523 D N 1.485 121.890 120.400 0.009 0.000 2.911 523 D HA -0.218 4.427 4.640 0.008 0.000 0.199 523 D C 0.037 176.331 176.300 -0.011 0.000 1.041 523 D CA 0.334 54.340 54.000 0.009 0.000 1.013 523 D CB -0.968 39.844 40.800 0.019 0.000 1.093 523 D HN 0.344 nan 8.370 nan 0.000 0.431 524 L N 2.261 123.468 121.223 -0.026 0.000 2.391 524 L HA 0.309 4.654 4.340 0.008 0.000 0.249 524 L C -0.059 176.688 176.870 -0.205 0.000 1.308 524 L CA 0.462 55.252 54.840 -0.085 0.000 1.209 524 L CB -0.311 41.735 42.059 -0.022 0.000 1.401 524 L HN -0.092 nan 8.230 nan 0.000 0.416 525 T N 2.795 117.201 114.554 -0.247 0.000 2.909 525 T HA 0.442 4.797 4.350 0.008 0.000 0.289 525 T C -0.209 174.225 174.700 -0.444 0.000 1.005 525 T CA -0.296 61.574 62.100 -0.384 0.000 1.084 525 T CB 0.796 69.265 68.868 -0.664 0.000 0.975 525 T HN 0.355 nan 8.240 nan 0.000 0.509 526 H N -0.459 118.549 119.070 -0.102 0.000 2.855 526 H HA 0.719 5.279 4.556 0.008 0.000 0.363 526 H C 0.230 175.657 175.328 0.164 0.000 1.185 526 H CA -0.690 55.418 56.048 0.099 0.000 1.174 526 H CB 2.033 31.818 29.762 0.038 0.000 1.857 526 H HN 0.839 nan 8.280 nan 0.000 0.565 527 G N -0.242 108.887 108.800 0.547 0.000 2.680 527 G HA2 0.482 4.446 3.960 0.008 0.000 0.290 527 G HA3 0.482 4.446 3.960 0.008 0.000 0.290 527 G C -2.068 173.175 174.900 0.572 0.000 1.355 527 G CA -0.547 44.891 45.100 0.563 0.000 0.903 527 G HN 0.351 nan 8.290 nan 0.000 0.474 528 F N 1.039 121.146 119.950 0.261 0.000 2.612 528 F HA 0.634 5.166 4.527 0.008 0.000 0.332 528 F C -0.520 175.273 175.800 -0.012 0.000 1.167 528 F CA -0.393 57.683 58.000 0.126 0.000 0.970 528 F CB 2.200 41.205 39.000 0.007 0.000 1.234 528 F HN 0.412 nan 8.300 nan 0.000 0.453 529 T N 6.968 121.154 114.554 -0.613 0.000 2.824 529 T HA 0.410 4.764 4.350 0.008 0.000 0.282 529 T C -0.872 173.426 174.700 -0.670 0.000 0.993 529 T CA -0.446 61.310 62.100 -0.573 0.000 0.967 529 T CB 1.430 69.788 68.868 -0.851 0.000 0.960 529 T HN 0.582 nan 8.240 nan 0.000 0.441 530 M N 3.472 122.847 119.600 -0.374 0.000 2.061 530 M HA 0.545 5.030 4.480 0.008 0.000 0.346 530 M C 0.532 176.797 176.300 -0.060 0.000 1.112 530 M CA -0.509 54.636 55.300 -0.257 0.000 1.021 530 M CB 0.300 32.719 32.600 -0.302 0.000 1.530 530 M HN 0.679 nan 8.290 nan 0.000 0.437 531 G N 4.196 113.051 108.800 0.093 0.000 2.225 531 G HA2 0.107 4.072 3.960 0.008 0.000 0.245 531 G HA3 0.107 4.072 3.960 0.008 0.000 0.245 531 G C 0.337 175.390 174.900 0.255 0.000 1.249 531 G CA -0.191 45.045 45.100 0.226 0.000 0.919 531 G HN 0.987 nan 8.290 nan 0.000 0.486 532 N N 0.259 119.087 118.700 0.213 0.000 2.815 532 N HA -0.211 4.534 4.740 0.008 0.000 0.247 532 N C 0.243 175.839 175.510 0.143 0.000 1.030 532 N CA 1.573 54.744 53.050 0.202 0.000 0.881 532 N CB -1.182 37.495 38.487 0.317 0.000 1.134 532 N HN 0.680 nan 8.380 nan 0.000 0.582 533 Y N -0.110 120.091 120.300 -0.166 0.000 2.507 533 Y HA 0.401 4.955 4.550 0.008 0.000 0.254 533 Y C 1.648 177.420 175.900 -0.213 0.000 1.171 533 Y CA 0.301 58.222 58.100 -0.299 0.000 1.238 533 Y CB 0.274 38.397 38.460 -0.561 0.000 1.148 533 Y HN 0.217 nan 8.280 nan 0.000 0.525 534 G N 1.108 109.898 108.800 -0.015 0.000 2.305 534 G HA2 -0.222 3.742 3.960 0.008 0.000 0.287 534 G HA3 -0.222 3.742 3.960 0.008 0.000 0.287 534 G C -0.542 174.362 174.900 0.006 0.000 1.036 534 G CA 0.528 45.622 45.100 -0.010 0.000 0.887 534 G HN 0.144 nan 8.290 nan 0.000 0.505 535 V N -0.380 119.535 119.914 0.002 0.000 2.577 535 V HA 0.903 5.028 4.120 0.008 0.000 0.303 535 V C 0.175 176.296 176.094 0.044 0.000 1.042 535 V CA -0.088 62.237 62.300 0.042 0.000 0.872 535 V CB 1.873 33.717 31.823 0.034 0.000 0.998 535 V HN 1.619 nan 8.190 nan 0.000 0.423 536 A N 6.735 129.613 122.820 0.098 0.000 2.491 536 A HA 0.923 5.248 4.320 0.008 0.000 0.293 536 A C -0.924 176.774 177.584 0.191 0.000 1.047 536 A CA -0.517 51.585 52.037 0.109 0.000 0.735 536 A CB 1.797 20.840 19.000 0.071 0.000 1.281 536 A HN 1.141 nan 8.150 nan 0.000 0.398 537 M N 0.918 120.669 119.600 0.251 0.000 2.618 537 M HA 0.729 5.214 4.480 0.008 0.000 0.281 537 M C -0.761 175.718 176.300 0.298 0.000 1.267 537 M CA -0.527 54.925 55.300 0.254 0.000 0.845 537 M CB 1.897 34.598 32.600 0.169 0.000 1.732 537 M HN 0.692 nan 8.290 nan 0.000 0.461 538 E N 1.558 121.876 120.200 0.197 0.000 2.277 538 E HA 0.584 4.939 4.350 0.008 0.000 0.274 538 E C -1.646 174.873 176.600 -0.135 0.000 1.022 538 E CA -0.631 55.723 56.400 -0.077 0.000 0.853 538 E CB 1.255 30.818 29.700 -0.227 0.000 1.086 538 E HN 0.744 nan 8.360 nan 0.000 0.397 539 I N 3.891 124.329 120.570 -0.220 0.000 2.641 539 I HA 0.282 4.457 4.170 0.008 0.000 0.275 539 I C 0.448 176.436 176.117 -0.215 0.000 1.129 539 I CA -0.586 60.599 61.300 -0.191 0.000 1.094 539 I CB 1.574 39.531 38.000 -0.072 0.000 1.232 539 I HN 0.564 nan 8.210 nan 0.000 0.503 540 G N 4.678 113.347 108.800 -0.219 0.000 2.667 540 G HA2 0.351 4.316 3.960 0.008 0.000 0.250 540 G HA3 0.351 4.316 3.960 0.008 0.000 0.250 540 G C -2.665 172.250 174.900 0.024 0.000 1.212 540 G CA -1.171 43.891 45.100 -0.064 0.000 0.874 540 G HN 0.232 nan 8.290 nan 0.000 0.561 541 P HA 0.068 nan 4.420 nan 0.000 0.262 541 P C -0.046 177.375 177.300 0.201 0.000 1.199 541 P CA 0.405 63.581 63.100 0.126 0.000 0.763 541 P CB 0.672 32.439 31.700 0.111 0.000 0.790 542 Q N -0.889 118.973 119.800 0.103 0.000 2.424 542 Q HA -0.221 4.123 4.340 0.008 0.000 0.234 542 Q C 0.032 176.019 176.000 -0.022 0.000 0.748 542 Q CA 1.226 57.092 55.803 0.105 0.000 1.286 542 Q CB -1.953 26.922 28.738 0.228 0.000 1.494 542 Q HN 0.600 nan 8.270 nan 0.000 0.683 543 M N 0.274 119.697 119.600 -0.295 0.000 2.409 543 M HA 0.369 4.853 4.480 0.008 0.000 0.329 543 M C -0.564 175.071 176.300 -1.108 0.000 1.180 543 M CA 0.114 54.836 55.300 -0.964 0.000 1.053 543 M CB 1.473 33.490 32.600 -0.972 0.000 1.586 543 M HN -0.018 nan 8.290 nan 0.000 0.461 544 T N 2.819 116.245 114.554 -1.879 0.000 2.812 544 T HA 0.570 4.924 4.350 0.008 0.000 0.282 544 T C -1.053 173.150 174.700 -0.829 0.000 0.990 544 T CA -0.679 60.688 62.100 -1.221 0.000 0.960 544 T CB 1.309 69.365 68.868 -1.354 0.000 0.948 544 T HN 0.761 nan 8.240 nan 0.000 0.438 545 S N 1.672 117.086 115.700 -0.477 0.000 2.569 545 S HA 0.915 5.390 4.470 0.008 0.000 0.280 545 S C -0.643 173.807 174.600 -0.251 0.000 1.111 545 S CA -0.869 57.162 58.200 -0.282 0.000 0.887 545 S CB 1.934 65.006 63.200 -0.213 0.000 1.095 545 S HN 0.805 nan 8.310 nan 0.000 0.476 546 S N -0.009 115.582 115.700 -0.181 0.000 2.588 546 S HA 0.873 5.348 4.470 0.008 0.000 0.275 546 S C -1.208 173.310 174.600 -0.136 0.000 1.130 546 S CA -0.830 57.243 58.200 -0.212 0.000 0.855 546 S CB 1.424 64.491 63.200 -0.221 0.000 1.116 546 S HN 1.747 nan 8.310 nan 0.000 0.472 547 V N 0.915 120.744 119.914 -0.142 0.000 2.969 547 V HA 0.773 4.897 4.120 0.008 0.000 0.304 547 V C -1.341 174.723 176.094 -0.050 0.000 1.192 547 V CA -0.082 62.197 62.300 -0.035 0.000 0.962 547 V CB 2.308 34.177 31.823 0.076 0.000 1.045 547 V HN 1.196 nan 8.190 nan 0.000 0.428 548 T N 6.730 121.271 114.554 -0.022 0.000 2.863 548 T HA 0.868 5.223 4.350 0.008 0.000 0.285 548 T C -1.022 173.702 174.700 0.039 0.000 1.009 548 T CA -0.179 61.849 62.100 -0.121 0.000 0.989 548 T CB 1.255 70.040 68.868 -0.138 0.000 1.004 548 T HN 0.857 nan 8.240 nan 0.000 0.455 549 F N -0.547 119.403 119.950 0.000 0.000 2.686 549 F HA 0.803 5.335 4.527 0.008 0.000 0.311 549 F C -1.533 174.286 175.800 0.032 0.000 1.128 549 F CA -1.531 56.486 58.000 0.028 0.000 0.946 549 F CB 0.645 39.705 39.000 0.100 0.000 1.336 549 F HN 0.259 nan 8.300 nan 0.000 0.457 550 V N 2.005 122.069 119.914 0.250 0.000 2.394 550 V HA 0.620 4.744 4.120 0.008 0.000 0.282 550 V C 0.487 176.746 176.094 0.274 0.000 1.031 550 V CA -0.474 61.914 62.300 0.146 0.000 0.881 550 V CB 1.094 32.946 31.823 0.049 0.000 0.982 550 V HN 1.080 nan 8.190 nan 0.000 0.451 551 A N 4.324 127.328 122.820 0.306 0.000 3.051 551 A HA 0.523 4.848 4.320 0.008 0.000 0.257 551 A C 1.228 178.909 177.584 0.163 0.000 1.785 551 A CA 0.322 52.598 52.037 0.398 0.000 1.420 551 A CB -0.446 18.776 19.000 0.369 0.000 1.063 551 A HN 1.170 nan 8.150 nan 0.000 0.630 552 A N 1.372 124.198 122.820 0.009 0.000 2.648 552 A HA 0.363 4.687 4.320 0.008 0.000 0.269 552 A C 0.392 177.940 177.584 -0.060 0.000 1.392 552 A CA -0.227 51.790 52.037 -0.033 0.000 1.019 552 A CB -0.479 18.482 19.000 -0.065 0.000 1.009 552 A HN 0.512 nan 8.150 nan 0.000 0.565 553 N N 0.706 119.411 118.700 0.008 0.000 2.655 553 N HA 0.252 4.996 4.740 0.008 0.000 0.277 553 N C -3.443 172.238 175.510 0.284 0.000 1.177 553 N CA -1.066 52.034 53.050 0.084 0.000 0.882 553 N CB 2.482 40.944 38.487 -0.041 0.000 1.481 553 N HN 0.043 nan 8.380 nan 0.000 0.547 554 P HA 0.444 nan 4.420 nan 0.000 0.272 554 P C 0.402 177.875 177.300 0.288 0.000 1.230 554 P CA 0.557 63.798 63.100 0.235 0.000 0.788 554 P CB 0.933 32.706 31.700 0.121 0.000 0.949 555 G N -0.506 108.395 108.800 0.167 0.000 2.373 555 G HA2 -0.028 3.937 3.960 0.008 0.000 0.634 555 G HA3 -0.028 3.937 3.960 0.008 0.000 0.634 555 G C -1.346 173.428 174.900 -0.210 0.000 1.267 555 G CA -0.605 44.466 45.100 -0.049 0.000 1.008 555 G HN 0.445 nan 8.290 nan 0.000 0.497 556 V N 0.801 120.449 119.914 -0.443 0.000 2.465 556 V HA 0.651 4.776 4.120 0.008 0.000 0.279 556 V C -0.445 175.160 176.094 -0.814 0.000 1.045 556 V CA -0.047 61.965 62.300 -0.480 0.000 0.938 556 V CB 0.651 32.264 31.823 -0.350 0.000 0.986 556 V HN 0.644 nan 8.190 nan 0.000 0.467 557 Y N 2.018 122.159 120.300 -0.265 0.000 2.477 557 Y HA 0.546 5.101 4.550 0.008 0.000 0.347 557 Y C -0.672 175.056 175.900 -0.286 0.000 0.981 557 Y CA -0.875 57.113 58.100 -0.187 0.000 1.033 557 Y CB 1.782 40.072 38.460 -0.282 0.000 1.245 557 Y HN 0.594 nan 8.280 nan 0.000 0.455 558 W N 3.276 124.549 121.300 -0.045 0.000 2.478 558 W HA 0.508 5.173 4.660 0.008 0.000 0.318 558 W C -1.041 175.417 176.519 -0.102 0.000 1.062 558 W CA -0.869 56.382 57.345 -0.157 0.000 1.210 558 W CB 0.896 30.271 29.460 -0.142 0.000 1.325 558 W HN 0.392 nan 8.180 nan 0.000 0.496 559 Y N 2.277 122.613 120.300 0.060 0.000 2.361 559 Y HA 0.722 5.277 4.550 0.008 0.000 0.332 559 Y C -0.600 175.261 175.900 -0.065 0.000 1.101 559 Y CA -2.156 55.767 58.100 -0.294 0.000 1.137 559 Y CB 0.436 38.451 38.460 -0.743 0.000 1.207 559 Y HN 0.478 nan 8.280 nan 0.000 0.463 560 Y N 0.579 120.835 120.300 -0.073 0.000 2.615 560 Y HA 0.627 5.182 4.550 0.008 0.000 0.341 560 Y C -1.100 174.953 175.900 0.255 0.000 1.089 560 Y CA -2.538 55.639 58.100 0.128 0.000 1.049 560 Y CB 0.651 39.108 38.460 -0.005 0.000 1.296 560 Y HN 1.006 nan 8.280 nan 0.000 0.470 561 C N 4.065 123.657 119.300 0.487 0.000 2.415 561 C HA 0.276 4.740 4.460 0.008 0.000 0.369 561 C C 1.000 176.261 174.990 0.452 0.000 1.279 561 C CA -0.042 59.247 59.018 0.451 0.000 1.886 561 C CB -0.101 27.848 27.740 0.349 0.000 2.468 561 C HN 0.974 nan 8.230 nan 0.000 0.553 562 Q N 4.682 124.718 119.800 0.393 0.000 2.247 562 Q HA 0.093 4.438 4.340 0.008 0.000 0.204 562 Q C -0.177 176.006 176.000 0.305 0.000 0.872 562 Q CA 0.170 56.198 55.803 0.374 0.000 0.951 562 Q CB 0.204 29.024 28.738 0.137 0.000 1.099 562 Q HN 0.884 nan 8.270 nan 0.000 0.501 563 W N 1.148 122.633 121.300 0.308 0.000 2.296 563 W HA 0.346 5.010 4.660 0.008 0.000 0.316 563 W C -0.959 175.500 176.519 -0.100 0.000 1.022 563 W CA -1.585 55.835 57.345 0.124 0.000 1.324 563 W CB 0.584 30.100 29.460 0.093 0.000 1.227 563 W HN -0.029 nan 8.180 nan 0.000 0.409 564 F N 4.222 123.935 119.950 -0.394 0.000 2.569 564 F HA -0.140 4.392 4.527 0.008 0.000 0.395 564 F C 1.387 177.046 175.800 -0.236 0.000 1.028 564 F CA 1.069 58.586 58.000 -0.805 0.000 1.158 564 F CB 0.523 39.244 39.000 -0.466 0.000 1.023 564 F HN 0.381 nan 8.300 nan 0.000 0.547 565 C N 3.564 122.878 119.300 0.023 0.000 3.882 565 C HA 0.427 4.892 4.460 0.008 0.000 0.340 565 C C -0.110 175.054 174.990 0.290 0.000 1.563 565 C CA -0.261 58.844 59.018 0.146 0.000 1.870 565 C CB -0.923 26.853 27.740 0.060 0.000 2.795 565 C HN 0.842 nan 8.230 nan 0.000 0.692 566 H N -1.019 118.168 119.070 0.196 0.000 2.951 566 H HA 0.395 4.955 4.556 0.008 0.000 0.292 566 H C 0.584 176.046 175.328 0.223 0.000 1.412 566 H CA 0.423 56.582 56.048 0.184 0.000 1.206 566 H CB 1.465 31.320 29.762 0.155 0.000 1.862 566 H HN -0.023 nan 8.280 nan 0.000 0.502 567 A N 2.140 125.008 122.820 0.081 0.000 2.024 567 A HA -0.026 4.299 4.320 0.008 0.000 0.220 567 A C 1.638 179.406 177.584 0.308 0.000 1.164 567 A CA 1.325 53.486 52.037 0.207 0.000 0.643 567 A CB -0.332 18.693 19.000 0.042 0.000 0.806 567 A HN 0.415 nan 8.150 nan 0.000 0.451 568 L N -0.802 120.725 121.223 0.506 0.000 2.912 568 L HA 0.133 4.478 4.340 0.008 0.000 0.240 568 L C 1.576 178.500 176.870 0.089 0.000 1.262 568 L CA -0.073 54.902 54.840 0.225 0.000 1.058 568 L CB -0.355 41.794 42.059 0.150 0.000 1.383 568 L HN 0.577 nan 8.230 nan 0.000 0.512 569 H N 0.779 119.809 119.070 -0.067 0.000 2.353 569 H HA -0.177 4.384 4.556 0.008 0.000 0.300 569 H C 2.158 177.352 175.328 -0.223 0.000 1.090 569 H CA 1.876 57.774 56.048 -0.250 0.000 1.327 569 H CB 0.329 29.624 29.762 -0.778 0.000 1.383 569 H HN 0.135 nan 8.280 nan 0.000 0.508 570 M N 0.359 119.741 119.600 -0.363 0.000 2.202 570 M HA -0.106 4.378 4.480 0.008 0.000 0.262 570 M C 1.444 177.584 176.300 -0.267 0.000 1.063 570 M CA 1.403 56.488 55.300 -0.358 0.000 1.097 570 M CB -0.719 31.768 32.600 -0.187 0.000 1.382 570 M HN 0.378 nan 8.290 nan 0.000 0.413 571 E N -0.375 119.727 120.200 -0.163 0.000 2.489 571 E HA 0.087 4.442 4.350 0.008 0.000 0.193 571 E C 0.751 177.324 176.600 -0.045 0.000 1.057 571 E CA -0.030 56.309 56.400 -0.101 0.000 0.866 571 E CB -0.218 29.453 29.700 -0.049 0.000 0.916 571 E HN 0.372 nan 8.360 nan 0.000 0.500 572 M N 2.687 122.245 119.600 -0.069 0.000 3.011 572 M HA 0.127 4.612 4.480 0.008 0.000 0.292 572 M C -0.689 175.743 176.300 0.221 0.000 1.440 572 M CA 0.105 55.404 55.300 -0.001 0.000 1.552 572 M CB -0.418 32.115 32.600 -0.111 0.000 1.187 572 M HN -0.091 nan 8.290 nan 0.000 0.520 573 R N 1.803 122.474 120.500 0.285 0.000 2.692 573 R HA 0.922 5.267 4.340 0.008 0.000 0.269 573 R C -1.107 175.331 176.300 0.229 0.000 1.030 573 R CA -1.180 55.117 56.100 0.328 0.000 0.882 573 R CB 1.120 31.543 30.300 0.205 0.000 1.250 573 R HN 0.433 nan 8.270 nan 0.000 0.465 574 G N 0.736 109.325 108.800 -0.352 0.000 2.727 574 G HA2 0.651 4.615 3.960 0.008 0.000 0.289 574 G HA3 0.651 4.615 3.960 0.008 0.000 0.289 574 G C -1.517 172.592 174.900 -1.318 0.000 1.418 574 G CA -1.238 43.423 45.100 -0.732 0.000 0.818 574 G HN 0.429 nan 8.290 nan 0.000 0.486 575 R N -0.543 119.376 120.500 -0.968 0.000 2.637 575 R HA 0.625 4.969 4.340 0.008 0.000 0.291 575 R C -0.354 175.667 176.300 -0.465 0.000 0.963 575 R CA -0.624 54.921 56.100 -0.924 0.000 0.901 575 R CB 2.479 32.113 30.300 -1.110 0.000 1.160 575 R HN 0.524 nan 8.270 nan 0.000 0.457 576 M N 4.134 123.445 119.600 -0.481 0.000 2.167 576 M HA 0.402 4.887 4.480 0.008 0.000 0.333 576 M C -1.595 174.434 176.300 -0.451 0.000 1.030 576 M CA -0.561 54.281 55.300 -0.765 0.000 0.963 576 M CB 0.867 33.055 32.600 -0.686 0.000 1.589 576 M HN 0.508 nan 8.290 nan 0.000 0.431 577 L N 6.288 127.267 121.223 -0.407 0.000 2.265 577 L HA 0.489 4.833 4.340 0.008 0.000 0.289 577 L C -0.881 175.927 176.870 -0.103 0.000 1.033 577 L CA -0.948 53.765 54.840 -0.211 0.000 0.814 577 L CB 1.319 43.269 42.059 -0.182 0.000 1.203 577 L HN 0.452 nan 8.230 nan 0.000 0.423 578 V N 3.268 123.186 119.914 0.006 0.000 2.318 578 V HA 0.193 4.317 4.120 0.008 0.000 0.271 578 V C 0.339 176.472 176.094 0.065 0.000 1.030 578 V CA -0.682 61.664 62.300 0.077 0.000 0.844 578 V CB 0.906 32.849 31.823 0.200 0.000 1.015 578 V HN 0.707 nan 8.190 nan 0.000 0.460 579 E N 6.180 126.404 120.200 0.039 0.000 2.354 579 E HA 0.249 4.604 4.350 0.008 0.000 0.269 579 E C -2.321 174.303 176.600 0.041 0.000 1.036 579 E CA -1.527 54.891 56.400 0.029 0.000 0.876 579 E CB 0.716 30.427 29.700 0.017 0.000 1.009 579 E HN 0.452 nan 8.360 nan 0.000 0.416 580 P HA -0.031 nan 4.420 nan 0.000 0.274 580 P C -0.546 176.770 177.300 0.028 0.000 1.260 580 P CA -0.290 62.831 63.100 0.035 0.000 0.793 580 P CB 0.495 32.211 31.700 0.026 0.000 1.048 861 R N 0.764 121.288 120.500 0.039 0.000 2.081 861 R HA -0.013 4.332 4.340 0.008 0.000 0.235 861 R C 1.984 178.340 176.300 0.093 0.000 1.131 861 R CA 2.031 58.164 56.100 0.055 0.000 0.960 861 R CB -0.128 30.192 30.300 0.034 0.000 0.856 861 R HN 0.013 nan 8.270 nan 0.000 0.436 862 T N 0.730 115.333 114.554 0.081 0.000 2.777 862 T HA -0.134 4.220 4.350 0.008 0.000 0.266 862 T C 1.689 176.457 174.700 0.113 0.000 1.040 862 T CA 1.141 63.312 62.100 0.117 0.000 1.141 862 T CB -0.037 68.889 68.868 0.096 0.000 0.868 862 T HN 0.245 nan 8.240 nan 0.000 0.444 863 K N 1.100 121.536 120.400 0.060 0.000 2.063 863 K HA -0.141 4.184 4.320 0.008 0.000 0.208 863 K C 2.367 178.980 176.600 0.022 0.000 1.048 863 K CA 1.424 57.725 56.287 0.025 0.000 0.928 863 K CB -0.081 32.429 32.500 0.016 0.000 0.713 863 K HN 0.181 nan 8.250 nan 0.000 0.442 864 K N -0.222 120.206 120.400 0.047 0.000 2.057 864 K HA -0.173 4.151 4.320 0.008 0.000 0.206 864 K C 2.040 178.664 176.600 0.041 0.000 1.050 864 K CA 1.412 57.721 56.287 0.037 0.000 0.935 864 K CB -0.259 32.271 32.500 0.051 0.000 0.715 864 K HN 0.139 nan 8.250 nan 0.000 0.439 865 F N 1.668 121.606 119.950 -0.020 0.000 2.102 865 F HA -0.164 4.368 4.527 0.008 0.000 0.298 865 F C 1.617 177.396 175.800 -0.034 0.000 1.105 865 F CA 1.407 59.398 58.000 -0.016 0.000 1.239 865 F CB -0.253 38.746 39.000 -0.001 0.000 0.991 865 F HN -0.038 nan 8.300 nan 0.000 0.474 866 L N 0.115 121.241 121.223 -0.162 0.000 2.046 866 L HA -0.194 4.150 4.340 0.008 0.000 0.208 866 L C 2.839 179.554 176.870 -0.259 0.000 1.077 866 L CA 1.187 55.861 54.840 -0.277 0.000 0.747 866 L CB -1.277 40.691 42.059 -0.152 0.000 0.896 866 L HN 0.271 nan 8.230 nan 0.000 0.432 867 A N 0.091 122.812 122.820 -0.165 0.000 1.940 867 A HA -0.184 4.141 4.320 0.008 0.000 0.219 867 A C 2.466 179.959 177.584 -0.151 0.000 1.176 867 A CA 1.741 53.702 52.037 -0.127 0.000 0.631 867 A CB -0.658 18.296 19.000 -0.077 0.000 0.814 867 A HN 0.415 nan 8.150 nan 0.000 0.446 868 A N -0.526 122.173 122.820 -0.202 0.000 2.119 868 A HA -0.065 4.260 4.320 0.008 0.000 0.217 868 A C 1.395 178.840 177.584 -0.232 0.000 1.153 868 A CA 1.472 53.394 52.037 -0.192 0.000 0.692 868 A CB -0.461 18.427 19.000 -0.188 0.000 0.799 868 A HN 0.607 nan 8.150 nan 0.000 0.458 869 N N -1.102 117.405 118.700 -0.321 0.000 2.238 869 N HA 0.361 5.105 4.740 0.008 0.000 0.222 869 N C 0.707 176.118 175.510 -0.164 0.000 1.133 869 N CA 0.665 53.554 53.050 -0.268 0.000 0.854 869 N CB 0.688 38.932 38.487 -0.405 0.000 1.041 869 N HN 0.436 nan 8.380 nan 0.000 0.510 870 G N 0.803 109.520 108.800 -0.138 0.000 2.221 870 G HA2 -0.323 3.641 3.960 0.008 0.000 0.265 870 G HA3 -0.323 3.641 3.960 0.008 0.000 0.265 870 G C -0.223 174.626 174.900 -0.085 0.000 1.041 870 G CA 0.375 45.419 45.100 -0.093 0.000 0.807 870 G HN 0.305 nan 8.290 nan 0.000 0.502 871 K N -1.526 118.809 120.400 -0.109 0.000 2.385 871 K HA 0.596 4.921 4.320 0.008 0.000 0.248 871 K C 0.933 177.473 176.600 -0.100 0.000 0.955 871 K CA -0.952 55.278 56.287 -0.095 0.000 0.816 871 K CB 1.932 34.372 32.500 -0.100 0.000 1.250 871 K HN 0.067 nan 8.250 nan 0.000 0.434 872 R N 1.676 122.123 120.500 -0.088 0.000 2.146 872 R HA 0.205 4.550 4.340 0.008 0.000 0.206 872 R C 0.695 176.935 176.300 -0.101 0.000 1.049 872 R CA 0.602 56.652 56.100 -0.084 0.000 1.029 872 R CB 0.340 30.597 30.300 -0.072 0.000 0.949 872 R HN 0.695 nan 8.270 nan 0.000 0.471 873 I N 0.000 120.494 120.570 -0.126 0.000 2.984 873 I HA 0.000 4.175 4.170 0.008 0.000 0.288 873 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 873 I CB 0.000 37.848 38.000 -0.253 0.000 1.214 873 I HN 0.000 nan 8.210 nan 0.000 0.494