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 2puh_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNAM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GHWAQWEHAD EFNRLVIDFL RHA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.020 176.870 0.251 0.000 1.165 4 L CA 0.000 54.959 54.840 0.199 0.000 0.813 4 L CB 0.000 42.229 42.059 0.284 0.000 0.961 5 T N -3.450 111.144 114.554 0.067 0.000 2.901 5 T HA 0.345 4.710 4.350 0.026 0.000 0.293 5 T C 0.469 174.697 174.700 -0.787 0.000 1.084 5 T CA -0.643 61.354 62.100 -0.171 0.000 1.008 5 T CB 2.748 71.529 68.868 -0.145 0.000 1.170 5 T HN 0.632 nan 8.240 nan 0.000 0.509 6 E N 0.743 120.086 120.200 -1.427 0.000 2.058 6 E HA -0.164 4.202 4.350 0.026 0.000 0.194 6 E C 2.009 178.214 176.600 -0.657 0.000 0.997 6 E CA 1.869 57.334 56.400 -1.557 0.000 0.801 6 E CB -0.412 28.393 29.700 -1.491 0.000 0.746 6 E HN 0.667 nan 8.360 nan 0.000 0.450 7 S N 0.051 115.490 115.700 -0.435 0.000 2.368 7 S HA -0.141 4.345 4.470 0.026 0.000 0.225 7 S C 2.082 176.570 174.600 -0.186 0.000 1.030 7 S CA 1.928 59.982 58.200 -0.243 0.000 0.999 7 S CB -0.301 62.797 63.200 -0.171 0.000 0.844 7 S HN 0.431 nan 8.310 nan 0.000 0.459 8 S N 0.112 115.703 115.700 -0.182 0.000 2.489 8 S HA -0.033 4.453 4.470 0.026 0.000 0.228 8 S C 1.672 176.210 174.600 -0.103 0.000 0.995 8 S CA 1.266 59.400 58.200 -0.110 0.000 0.934 8 S CB -0.617 62.542 63.200 -0.068 0.000 0.771 8 S HN 0.712 nan 8.310 nan 0.000 0.522 9 T N -1.397 113.066 114.554 -0.151 0.000 3.022 9 T HA 0.259 4.625 4.350 0.026 0.000 0.250 9 T C 0.754 175.339 174.700 -0.193 0.000 1.060 9 T CA 0.199 62.234 62.100 -0.108 0.000 1.013 9 T CB -0.215 68.647 68.868 -0.010 0.000 0.982 9 T HN 0.286 nan 8.240 nan 0.000 0.508 10 S N 1.586 117.159 115.700 -0.211 0.000 2.525 10 S HA 0.315 4.801 4.470 0.026 0.000 0.285 10 S C -0.404 173.978 174.600 -0.363 0.000 1.283 10 S CA -0.255 57.807 58.200 -0.231 0.000 1.072 10 S CB -0.087 63.085 63.200 -0.046 0.000 0.867 10 S HN 0.495 nan 8.310 nan 0.000 0.492 11 K N 2.709 122.653 120.400 -0.761 0.000 2.512 11 K HA 0.543 4.879 4.320 0.026 0.000 0.263 11 K C -1.579 174.470 176.600 -0.918 0.000 0.966 11 K CA -0.618 55.205 56.287 -0.772 0.000 0.851 11 K CB 1.490 33.362 32.500 -1.047 0.000 1.395 11 K HN 0.523 nan 8.250 nan 0.000 0.440 12 F N 0.358 120.201 119.950 -0.178 0.000 2.563 12 F HA 0.622 5.165 4.527 0.027 0.000 0.316 12 F C -0.519 175.377 175.800 0.160 0.000 1.076 12 F CA -0.947 57.081 58.000 0.048 0.000 0.921 12 F CB 2.142 41.186 39.000 0.072 0.000 1.209 12 F HN 0.075 nan 8.300 nan 0.000 0.462 13 V N 3.167 123.336 119.914 0.425 0.000 2.932 13 V HA 0.503 4.639 4.120 0.026 0.000 0.307 13 V C -1.439 174.789 176.094 0.223 0.000 1.147 13 V CA -0.885 61.593 62.300 0.297 0.000 0.951 13 V CB 2.230 34.219 31.823 0.277 0.000 1.031 13 V HN 0.556 nan 8.190 nan 0.000 0.426 14 K N 6.039 126.535 120.400 0.160 0.000 2.234 14 K HA 0.545 4.881 4.320 0.026 0.000 0.282 14 K C -0.357 176.319 176.600 0.125 0.000 1.039 14 K CA -0.109 56.264 56.287 0.143 0.000 0.928 14 K CB 1.359 33.926 32.500 0.112 0.000 1.039 14 K HN 0.799 nan 8.250 nan 0.000 0.470 15 I N -0.677 119.983 120.570 0.149 0.000 2.648 15 I HA 0.462 4.647 4.170 0.026 0.000 0.304 15 I C -0.566 175.639 176.117 0.148 0.000 1.009 15 I CA -0.748 60.610 61.300 0.096 0.000 1.114 15 I CB 1.924 39.921 38.000 -0.004 0.000 1.293 15 I HN 0.225 nan 8.210 nan 0.000 0.449 16 N N 3.765 122.532 118.700 0.112 0.000 2.540 16 N HA 0.426 5.182 4.740 0.026 0.000 0.275 16 N C -1.438 174.140 175.510 0.113 0.000 1.053 16 N CA -0.267 52.864 53.050 0.135 0.000 0.876 16 N CB 2.049 40.595 38.487 0.099 0.000 1.284 16 N HN 0.698 nan 8.380 nan 0.000 0.518 17 E N 1.116 121.421 120.200 0.175 0.000 2.375 17 E HA 0.134 4.500 4.350 0.026 0.000 0.280 17 E C -1.189 175.515 176.600 0.174 0.000 0.972 17 E CA -0.793 55.697 56.400 0.150 0.000 0.782 17 E CB 1.384 31.167 29.700 0.138 0.000 1.229 17 E HN 0.241 nan 8.360 nan 0.000 0.439 18 K N 2.453 122.912 120.400 0.097 0.000 2.320 18 K HA -0.175 4.161 4.320 0.026 0.000 0.239 18 K C 0.721 177.289 176.600 -0.053 0.000 1.260 18 K CA 1.775 58.084 56.287 0.037 0.000 1.242 18 K CB -1.306 31.220 32.500 0.043 0.000 0.718 18 K HN 0.903 nan 8.250 nan 0.000 0.537 19 G N 2.806 111.539 108.800 -0.111 0.000 2.176 19 G HA2 -0.275 3.701 3.960 0.026 0.000 0.253 19 G HA3 -0.275 3.701 3.960 0.026 0.000 0.253 19 G C -0.324 174.289 174.900 -0.479 0.000 0.979 19 G CA 0.112 45.036 45.100 -0.293 0.000 0.641 19 G HN 0.470 nan 8.290 nan 0.000 0.530 20 F N 1.224 121.151 119.950 -0.039 0.000 2.467 20 F HA 0.745 5.287 4.527 0.026 0.000 0.336 20 F C 0.363 176.205 175.800 0.071 0.000 1.123 20 F CA -0.978 57.002 58.000 -0.032 0.000 0.964 20 F CB 2.437 41.370 39.000 -0.112 0.000 1.136 20 F HN 0.006 nan 8.300 nan 0.000 0.447 21 S N 2.484 118.377 115.700 0.321 0.000 2.707 21 S HA 0.337 4.823 4.470 0.026 0.000 0.312 21 S C -0.711 174.043 174.600 0.256 0.000 1.116 21 S CA -0.568 57.768 58.200 0.228 0.000 1.078 21 S CB 0.253 63.540 63.200 0.145 0.000 0.997 21 S HN 0.733 nan 8.310 nan 0.000 0.477 22 D N 2.771 123.301 120.400 0.215 0.000 2.697 22 D HA -0.232 4.424 4.640 0.026 0.000 0.235 22 D C -0.928 175.506 176.300 0.223 0.000 1.167 22 D CA 0.901 55.006 54.000 0.174 0.000 0.656 22 D CB -1.334 39.533 40.800 0.113 0.000 1.025 22 D HN 0.436 nan 8.370 nan 0.000 0.419 23 F N 1.194 121.226 119.950 0.137 0.000 2.415 23 F HA 0.427 4.970 4.527 0.027 0.000 0.348 23 F C 0.425 176.294 175.800 0.115 0.000 1.119 23 F CA -1.122 56.974 58.000 0.160 0.000 1.069 23 F CB 0.782 39.939 39.000 0.262 0.000 1.124 23 F HN -0.066 nan 8.300 nan 0.000 0.472 24 N N 6.110 124.708 118.700 -0.170 0.000 2.430 24 N HA 0.224 4.980 4.740 0.026 0.000 0.265 24 N C -1.185 174.425 175.510 0.166 0.000 1.100 24 N CA -0.105 52.960 53.050 0.024 0.000 0.961 24 N CB 0.323 38.788 38.487 -0.037 0.000 1.075 24 N HN 0.363 nan 8.380 nan 0.000 0.478 25 I N 3.291 124.040 120.570 0.298 0.000 2.378 25 I HA 0.141 4.327 4.170 0.026 0.000 0.291 25 I C 0.361 176.703 176.117 0.373 0.000 0.992 25 I CA -0.601 60.892 61.300 0.322 0.000 1.154 25 I CB 1.019 39.148 38.000 0.216 0.000 1.315 25 I HN 0.553 nan 8.210 nan 0.000 0.448 26 H N 7.817 127.009 119.070 0.203 0.000 2.467 26 H HA 0.467 5.039 4.556 0.026 0.000 0.331 26 H C -1.569 173.793 175.328 0.056 0.000 1.120 26 H CA -0.170 55.801 56.048 -0.129 0.000 1.270 26 H CB 1.551 31.164 29.762 -0.248 0.000 1.466 26 H HN 0.561 nan 8.280 nan 0.000 0.504 27 Y N 1.345 121.051 120.300 -0.991 0.000 2.638 27 Y HA 0.381 4.946 4.550 0.026 0.000 0.335 27 Y C -1.773 173.730 175.900 -0.662 0.000 1.155 27 Y CA -1.424 56.301 58.100 -0.624 0.000 1.046 27 Y CB 0.728 39.022 38.460 -0.276 0.000 1.303 27 Y HN 0.472 nan 8.280 nan 0.000 0.460 28 N N 1.039 119.623 118.700 -0.193 0.000 2.372 28 N HA 0.428 5.184 4.740 0.026 0.000 0.285 28 N C -1.727 173.838 175.510 0.091 0.000 1.008 28 N CA -0.952 52.045 53.050 -0.090 0.000 0.880 28 N CB 2.128 40.714 38.487 0.165 0.000 1.239 28 N HN 0.729 nan 8.380 nan 0.000 0.484 29 E N 1.674 121.907 120.200 0.056 0.000 2.293 29 E HA 0.816 5.182 4.350 0.026 0.000 0.270 29 E C -1.734 174.926 176.600 0.100 0.000 0.879 29 E CA -0.964 55.516 56.400 0.133 0.000 0.756 29 E CB 1.439 31.273 29.700 0.223 0.000 1.208 29 E HN 0.615 nan 8.360 nan 0.000 0.428 30 A N 2.470 125.355 122.820 0.110 0.000 2.612 30 A HA 0.844 5.180 4.320 0.026 0.000 0.293 30 A C -0.067 177.575 177.584 0.098 0.000 1.075 30 A CA -0.076 52.020 52.037 0.100 0.000 0.680 30 A CB 1.216 20.290 19.000 0.123 0.000 1.279 30 A HN 1.279 nan 8.150 nan 0.000 0.411 31 G N 0.524 109.373 108.800 0.082 0.000 2.756 31 G HA2 0.230 4.205 3.960 0.026 0.000 0.678 31 G HA3 0.230 4.205 3.960 0.026 0.000 0.678 31 G C -0.284 174.651 174.900 0.060 0.000 1.349 31 G CA 0.579 45.724 45.100 0.075 0.000 0.847 31 G HN 2.364 nan 8.290 nan 0.000 0.548 32 N N -0.801 117.924 118.700 0.042 0.000 2.036 32 N HA 0.329 5.085 4.740 0.026 0.000 0.228 32 N C 0.994 176.514 175.510 0.015 0.000 1.368 32 N CA 1.343 54.410 53.050 0.028 0.000 0.846 32 N CB 0.023 38.520 38.487 0.018 0.000 1.145 32 N HN 1.239 nan 8.380 nan 0.000 0.502 33 G N 0.303 109.109 108.800 0.009 0.000 2.714 33 G HA2 0.266 4.242 3.960 0.026 0.000 0.197 33 G HA3 0.266 4.242 3.960 0.026 0.000 0.197 33 G C -0.486 174.444 174.900 0.050 0.000 1.449 33 G CA -0.544 44.546 45.100 -0.016 0.000 1.065 33 G HN 0.206 nan 8.290 nan 0.000 0.575 34 E N 0.269 120.523 120.200 0.090 0.000 2.452 34 E HA 0.146 4.511 4.350 0.026 0.000 0.261 34 E C -0.165 176.583 176.600 0.247 0.000 0.987 34 E CA 0.388 56.898 56.400 0.182 0.000 0.926 34 E CB 0.381 30.278 29.700 0.329 0.000 0.934 34 E HN 0.173 nan 8.360 nan 0.000 0.452 35 T N 2.518 117.126 114.554 0.091 0.000 2.814 35 T HA 0.210 4.576 4.350 0.026 0.000 0.297 35 T C -0.254 174.476 174.700 0.050 0.000 0.956 35 T CA -0.476 61.655 62.100 0.052 0.000 1.123 35 T CB 0.571 69.416 68.868 -0.038 0.000 0.902 35 T HN 0.100 nan 8.240 nan 0.000 0.528 36 V N 5.577 125.528 119.914 0.062 0.000 2.378 36 V HA 0.413 4.549 4.120 0.026 0.000 0.288 36 V C 0.014 176.037 176.094 -0.118 0.000 1.016 36 V CA -0.789 61.509 62.300 -0.003 0.000 0.840 36 V CB 1.184 33.004 31.823 -0.006 0.000 0.994 36 V HN 0.794 nan 8.190 nan 0.000 0.431 37 I N 5.872 126.338 120.570 -0.173 0.000 2.321 37 I HA 0.421 4.607 4.170 0.026 0.000 0.291 37 I C 0.029 175.964 176.117 -0.303 0.000 0.998 37 I CA -0.151 61.007 61.300 -0.235 0.000 1.227 37 I CB 1.305 39.146 38.000 -0.265 0.000 1.368 37 I HN 0.440 nan 8.210 nan 0.000 0.466 38 M N 7.455 126.808 119.600 -0.412 0.000 2.209 38 M HA 0.517 5.013 4.480 0.026 0.000 0.355 38 M C -0.923 175.142 176.300 -0.391 0.000 1.171 38 M CA -0.432 54.467 55.300 -0.669 0.000 1.069 38 M CB 1.529 33.268 32.600 -1.435 0.000 1.622 38 M HN 0.381 nan 8.290 nan 0.000 0.459 39 L N 3.143 124.251 121.223 -0.193 0.000 2.356 39 L HA 0.475 4.830 4.340 0.026 0.000 0.277 39 L C -0.277 176.652 176.870 0.098 0.000 0.996 39 L CA -1.051 53.744 54.840 -0.075 0.000 0.822 39 L CB 1.269 43.241 42.059 -0.145 0.000 1.256 39 L HN 0.711 nan 8.230 nan 0.000 0.413 40 H N 0.811 119.948 119.070 0.112 0.000 2.509 40 H HA 0.687 5.259 4.556 0.026 0.000 0.359 40 H C 0.437 175.707 175.328 -0.096 0.000 1.253 40 H CA -0.460 55.580 56.048 -0.014 0.000 1.373 40 H CB 0.574 30.280 29.762 -0.093 0.000 1.555 40 H HN 0.579 nan 8.280 nan 0.000 0.586 41 G N -1.229 107.632 108.800 0.102 0.000 2.653 41 G HA2 0.346 4.322 3.960 0.026 0.000 0.265 41 G HA3 0.346 4.322 3.960 0.026 0.000 0.265 41 G C 0.742 175.713 174.900 0.119 0.000 1.237 41 G CA -0.558 44.624 45.100 0.137 0.000 0.946 41 G HN 0.957 nan 8.290 nan 0.000 0.522 42 G N -1.095 107.828 108.800 0.204 0.000 3.434 42 G HA2 0.472 4.448 3.960 0.026 0.000 0.258 42 G HA3 0.472 4.448 3.960 0.026 0.000 0.258 42 G C 0.691 175.816 174.900 0.375 0.000 1.128 42 G CA 0.456 45.739 45.100 0.305 0.000 0.792 42 G HN 0.855 nan 8.290 nan 0.000 0.539 43 G N 0.366 109.339 108.800 0.288 0.000 2.539 43 G HA2 0.489 4.465 3.960 0.026 0.000 0.258 43 G HA3 0.489 4.465 3.960 0.026 0.000 0.258 43 G C -2.708 172.176 174.900 -0.026 0.000 1.202 43 G CA -1.109 44.072 45.100 0.135 0.000 0.851 43 G HN -0.016 nan 8.290 nan 0.000 0.556 44 P HA 0.205 nan 4.420 nan 0.000 0.267 44 P C 0.921 178.133 177.300 -0.147 0.000 1.205 44 P CA 1.480 64.229 63.100 -0.584 0.000 0.765 44 P CB 1.062 32.299 31.700 -0.772 0.000 0.828 45 G N 1.995 110.764 108.800 -0.053 0.000 2.175 45 G HA2 -0.188 3.788 3.960 0.026 0.000 0.244 45 G HA3 -0.188 3.788 3.960 0.026 0.000 0.244 45 G C 0.459 175.374 174.900 0.025 0.000 0.982 45 G CA -0.040 45.063 45.100 0.004 0.000 0.641 45 G HN 0.834 nan 8.290 nan 0.000 0.527 46 A N 0.018 122.891 122.820 0.088 0.000 2.445 46 A HA 0.761 5.097 4.320 0.026 0.000 0.242 46 A C 0.971 178.373 177.584 -0.304 0.000 1.075 46 A CA 1.382 53.376 52.037 -0.072 0.000 0.777 46 A CB 0.707 19.705 19.000 -0.004 0.000 1.013 46 A HN 2.101 nan 8.150 nan 0.000 0.493 47 G N -0.629 107.881 108.800 -0.483 0.000 2.608 47 G HA2 0.513 4.489 3.960 0.026 0.000 0.291 47 G HA3 0.513 4.489 3.960 0.026 0.000 0.291 47 G C 0.594 175.397 174.900 -0.161 0.000 1.425 47 G CA 0.242 45.057 45.100 -0.474 0.000 0.787 47 G HN 1.210 nan 8.290 nan 0.000 0.484 48 G N -0.491 108.393 108.800 0.140 0.000 2.459 48 G HA2 -0.192 3.784 3.960 0.026 0.000 0.217 48 G HA3 -0.192 3.784 3.960 0.026 0.000 0.217 48 G C 1.446 176.506 174.900 0.266 0.000 1.183 48 G CA 1.478 46.760 45.100 0.303 0.000 0.776 48 G HN 0.535 nan 8.290 nan 0.000 0.552 49 W N 1.243 122.595 121.300 0.087 0.000 2.354 49 W HA -0.157 4.520 4.660 0.028 0.000 0.315 49 W C 2.784 179.357 176.519 0.091 0.000 1.206 49 W CA 1.921 59.320 57.345 0.090 0.000 1.290 49 W CB -0.666 28.823 29.460 0.049 0.000 1.152 49 W HN 0.321 nan 8.180 nan 0.000 0.489 50 S N 0.644 116.423 115.700 0.132 0.000 2.368 50 S HA -0.296 4.190 4.470 0.026 0.000 0.226 50 S C 1.626 176.057 174.600 -0.283 0.000 1.044 50 S CA 2.044 60.215 58.200 -0.048 0.000 1.062 50 S CB -0.789 62.337 63.200 -0.124 0.000 0.931 50 S HN 0.403 nan 8.310 nan 0.000 0.440 51 N N -1.510 116.917 118.700 -0.456 0.000 2.270 51 N HA -0.042 4.714 4.740 0.026 0.000 0.181 51 N C 0.420 175.363 175.510 -0.945 0.000 1.016 51 N CA 1.136 53.643 53.050 -0.906 0.000 0.870 51 N CB 0.023 37.907 38.487 -1.005 0.000 0.979 51 N HN 0.478 nan 8.380 nan 0.000 0.431 52 Y N -0.915 119.161 120.300 -0.372 0.000 2.641 52 Y HA 0.107 4.672 4.550 0.026 0.000 0.248 52 Y C 0.906 176.488 175.900 -0.530 0.000 1.170 52 Y CA -0.749 57.097 58.100 -0.424 0.000 1.201 52 Y CB -0.393 37.865 38.460 -0.336 0.000 1.232 52 Y HN 0.153 nan 8.280 nan 0.000 0.537 53 Y N -0.953 118.997 120.300 -0.583 0.000 2.497 53 Y HA 0.041 4.607 4.550 0.027 0.000 0.292 53 Y C 1.570 177.200 175.900 -0.449 0.000 1.137 53 Y CA 0.559 58.125 58.100 -0.891 0.000 1.285 53 Y CB -0.447 37.255 38.460 -1.263 0.000 0.991 53 Y HN -0.135 nan 8.280 nan 0.000 0.556 54 R N 0.407 120.413 120.500 -0.823 0.000 2.313 54 R HA 0.088 4.444 4.340 0.026 0.000 0.199 54 R C 0.410 176.564 176.300 -0.243 0.000 0.958 54 R CA 0.926 56.705 56.100 -0.536 0.000 1.047 54 R CB -0.181 29.702 30.300 -0.695 0.000 0.955 54 R HN 0.559 nan 8.270 nan 0.000 0.481 55 N N -0.892 117.699 118.700 -0.181 0.000 2.460 55 N HA -0.045 4.711 4.740 0.026 0.000 0.193 55 N C 1.424 176.953 175.510 0.033 0.000 1.080 55 N CA -0.001 53.052 53.050 0.006 0.000 0.869 55 N CB 0.299 38.754 38.487 -0.054 0.000 1.201 55 N HN -0.134 nan 8.380 nan 0.000 0.457 56 V N 1.184 121.039 119.914 -0.097 0.000 2.332 56 V HA -0.144 3.991 4.120 0.026 0.000 0.248 56 V C 2.006 178.163 176.094 0.105 0.000 1.055 56 V CA 2.479 64.757 62.300 -0.037 0.000 1.038 56 V CB -1.000 30.776 31.823 -0.077 0.000 0.651 56 V HN 0.384 nan 8.190 nan 0.000 0.450 57 G N -0.176 108.673 108.800 0.083 0.000 2.511 57 G HA2 -0.193 3.783 3.960 0.026 0.000 0.216 57 G HA3 -0.193 3.783 3.960 0.026 0.000 0.216 57 G C -0.126 174.861 174.900 0.144 0.000 1.218 57 G CA 1.150 46.317 45.100 0.111 0.000 0.788 57 G HN 0.543 nan 8.290 nan 0.000 0.560 58 P HA -0.067 nan 4.420 nan 0.000 0.216 58 P C 1.405 178.823 177.300 0.196 0.000 1.150 58 P CA 0.785 63.976 63.100 0.152 0.000 0.837 58 P CB -0.108 31.680 31.700 0.145 0.000 0.786 59 F N -1.063 118.936 119.950 0.082 0.000 2.146 59 F HA -0.138 4.404 4.527 0.025 0.000 0.298 59 F C 2.331 178.241 175.800 0.184 0.000 1.096 59 F CA 1.085 59.174 58.000 0.149 0.000 1.275 59 F CB -1.395 37.660 39.000 0.092 0.000 1.008 59 F HN -0.267 nan 8.300 nan 0.000 0.480 60 V N -0.067 120.028 119.914 0.302 0.000 2.358 60 V HA -0.261 3.875 4.120 0.026 0.000 0.246 60 V C 1.934 178.090 176.094 0.103 0.000 1.047 60 V CA 1.953 64.365 62.300 0.185 0.000 1.035 60 V CB -0.568 31.344 31.823 0.148 0.000 0.658 60 V HN 0.208 nan 8.190 nan 0.000 0.452 61 D N 0.789 121.245 120.400 0.092 0.000 2.190 61 D HA -0.154 4.501 4.640 0.026 0.000 0.200 61 D C 2.071 178.373 176.300 0.003 0.000 0.992 61 D CA 1.658 55.683 54.000 0.041 0.000 0.854 61 D CB -0.266 40.558 40.800 0.040 0.000 0.936 61 D HN 0.481 nan 8.370 nan 0.000 0.462 62 A N -0.546 122.281 122.820 0.012 0.000 2.167 62 A HA 0.345 4.681 4.320 0.026 0.000 0.214 62 A C 1.798 179.254 177.584 -0.214 0.000 1.151 62 A CA 1.390 53.391 52.037 -0.060 0.000 0.735 62 A CB -0.057 18.942 19.000 -0.002 0.000 0.802 62 A HN 0.304 nan 8.150 nan 0.000 0.467 63 G N -3.086 105.604 108.800 -0.182 0.000 2.175 63 G HA2 -0.188 3.788 3.960 0.026 0.000 0.182 63 G HA3 -0.188 3.788 3.960 0.026 0.000 0.182 63 G C -0.150 174.526 174.900 -0.374 0.000 1.003 63 G CA -0.062 44.866 45.100 -0.287 0.000 0.666 63 G HN 0.332 nan 8.290 nan 0.000 0.506 64 Y N 0.370 120.703 120.300 0.055 0.000 2.335 64 Y HA 0.628 5.194 4.550 0.028 0.000 0.323 64 Y C 1.061 177.011 175.900 0.083 0.000 1.224 64 Y CA -0.853 57.301 58.100 0.090 0.000 1.241 64 Y CB 0.783 39.343 38.460 0.166 0.000 1.235 64 Y HN 0.157 nan 8.280 nan 0.000 0.492 65 R N 2.151 122.787 120.500 0.227 0.000 2.210 65 R HA 0.463 4.819 4.340 0.026 0.000 0.338 65 R C -1.719 174.667 176.300 0.143 0.000 1.062 65 R CA -0.245 55.942 56.100 0.145 0.000 0.902 65 R CB 0.080 30.434 30.300 0.091 0.000 1.050 65 R HN 0.550 nan 8.270 nan 0.000 0.461 66 V N 7.319 127.305 119.914 0.119 0.000 2.394 66 V HA 0.353 4.489 4.120 0.026 0.000 0.282 66 V C 0.265 176.376 176.094 0.028 0.000 1.031 66 V CA -0.555 61.774 62.300 0.049 0.000 0.881 66 V CB 1.533 33.377 31.823 0.035 0.000 0.982 66 V HN 0.712 nan 8.190 nan 0.000 0.451 67 I N 5.995 126.546 120.570 -0.033 0.000 2.382 67 I HA 0.366 4.552 4.170 0.026 0.000 0.285 67 I C -0.491 175.587 176.117 -0.065 0.000 1.007 67 I CA -0.392 60.903 61.300 -0.008 0.000 1.142 67 I CB 1.543 39.484 38.000 -0.098 0.000 1.289 67 I HN 0.398 nan 8.210 nan 0.000 0.453 68 L N 7.145 128.377 121.223 0.014 0.000 2.282 68 L HA 0.377 4.733 4.340 0.026 0.000 0.287 68 L C 0.272 177.199 176.870 0.094 0.000 1.075 68 L CA -0.316 54.538 54.840 0.023 0.000 0.839 68 L CB 0.154 42.289 42.059 0.127 0.000 1.219 68 L HN 0.531 nan 8.230 nan 0.000 0.434 69 K N 2.452 122.882 120.400 0.050 0.000 2.205 69 K HA 0.200 4.536 4.320 0.026 0.000 0.279 69 K C -0.768 175.956 176.600 0.207 0.000 1.027 69 K CA -0.719 55.613 56.287 0.075 0.000 0.932 69 K CB 1.071 33.542 32.500 -0.049 0.000 1.032 69 K HN 0.375 nan 8.250 nan 0.000 0.466 70 D N 2.311 122.862 120.400 0.251 0.000 2.316 70 D HA 0.109 4.765 4.640 0.026 0.000 0.245 70 D C -0.426 176.081 176.300 0.345 0.000 1.171 70 D CA 0.095 54.334 54.000 0.399 0.000 0.856 70 D CB 1.486 42.515 40.800 0.381 0.000 1.090 70 D HN 0.358 nan 8.370 nan 0.000 0.476 71 S N 2.700 118.623 115.700 0.373 0.000 2.593 71 S HA 0.228 4.714 4.470 0.026 0.000 0.269 71 S C -2.208 172.616 174.600 0.373 0.000 1.334 71 S CA -0.987 57.315 58.200 0.169 0.000 1.015 71 S CB 0.538 63.665 63.200 -0.123 0.000 0.912 71 S HN 0.288 nan 8.310 nan 0.000 0.541 72 P HA 0.118 nan 4.420 nan 0.000 0.264 72 P C 0.734 178.326 177.300 0.486 0.000 1.183 72 P CA 1.056 64.445 63.100 0.481 0.000 0.763 72 P CB 0.091 31.977 31.700 0.309 0.000 0.807 73 G N 0.968 109.974 108.800 0.343 0.000 2.143 73 G HA2 -0.243 3.733 3.960 0.026 0.000 0.249 73 G HA3 -0.243 3.733 3.960 0.026 0.000 0.249 73 G C -0.249 174.183 174.900 -0.780 0.000 0.981 73 G CA -0.462 44.599 45.100 -0.064 0.000 0.665 73 G HN 0.416 nan 8.290 nan 0.000 0.528 74 F N -0.846 118.854 119.950 -0.418 0.000 2.576 74 F HA 0.610 5.153 4.527 0.027 0.000 0.313 74 F C 0.955 176.718 175.800 -0.062 0.000 1.078 74 F CA -0.145 57.676 58.000 -0.298 0.000 0.921 74 F CB 1.699 40.750 39.000 0.085 0.000 1.232 74 F HN 0.164 nan 8.300 nan 0.000 0.459 75 N N 1.125 119.967 118.700 0.237 0.000 1.156 75 N HA -0.326 4.430 4.740 0.026 0.000 0.125 75 N C 0.440 176.132 175.510 0.303 0.000 0.726 75 N CA 2.232 55.425 53.050 0.238 0.000 0.887 75 N CB -0.361 38.217 38.487 0.151 0.000 1.163 75 N HN 0.716 nan 8.380 nan 0.000 0.564 76 K N -0.249 120.274 120.400 0.206 0.000 2.417 76 K HA 0.272 4.608 4.320 0.026 0.000 0.196 76 K C -0.128 176.682 176.600 0.349 0.000 1.023 76 K CA -0.040 56.357 56.287 0.183 0.000 1.122 76 K CB 0.253 32.665 32.500 -0.146 0.000 0.850 76 K HN 0.200 nan 8.250 nan 0.000 0.521 77 S N 1.350 117.274 115.700 0.374 0.000 2.617 77 S HA 0.078 4.564 4.470 0.026 0.000 0.269 77 S C -0.064 174.710 174.600 0.290 0.000 1.292 77 S CA -0.621 57.790 58.200 0.352 0.000 1.010 77 S CB 0.774 64.209 63.200 0.393 0.000 0.944 77 S HN 0.127 nan 8.310 nan 0.000 0.536 78 D N 1.681 122.098 120.400 0.029 0.000 2.449 78 D HA 0.296 4.952 4.640 0.026 0.000 0.236 78 D C 0.279 176.716 176.300 0.230 0.000 1.149 78 D CA 0.236 54.132 54.000 -0.173 0.000 0.878 78 D CB 0.473 40.639 40.800 -1.057 0.000 1.198 78 D HN 0.589 nan 8.370 nan 0.000 0.446 79 A N 1.563 124.550 122.820 0.277 0.000 2.425 79 A HA 0.438 4.774 4.320 0.026 0.000 0.242 79 A C -0.147 177.682 177.584 0.408 0.000 1.077 79 A CA -0.166 52.113 52.037 0.402 0.000 0.781 79 A CB 0.717 19.844 19.000 0.212 0.000 1.020 79 A HN 0.365 nan 8.150 nan 0.000 0.494 80 V N 2.270 122.421 119.914 0.395 0.000 3.077 80 V HA 0.488 4.624 4.120 0.026 0.000 0.299 80 V C -1.255 174.968 176.094 0.215 0.000 1.276 80 V CA -0.475 62.038 62.300 0.356 0.000 0.993 80 V CB 2.371 34.473 31.823 0.465 0.000 1.076 80 V HN 0.839 nan 8.190 nan 0.000 0.434 81 V N 6.769 126.768 119.914 0.143 0.000 2.384 81 V HA 0.551 4.687 4.120 0.026 0.000 0.287 81 V C 0.031 176.149 176.094 0.040 0.000 1.020 81 V CA -0.367 61.982 62.300 0.082 0.000 0.850 81 V CB 1.619 33.480 31.823 0.063 0.000 0.987 81 V HN 0.845 nan 8.190 nan 0.000 0.436 82 M N 3.901 123.512 119.600 0.019 0.000 2.205 82 M HA 0.349 4.845 4.480 0.026 0.000 0.344 82 M C 0.250 176.538 176.300 -0.020 0.000 1.085 82 M CA -0.548 54.742 55.300 -0.015 0.000 1.001 82 M CB 1.512 34.105 32.600 -0.012 0.000 1.626 82 M HN 0.839 nan 8.290 nan 0.000 0.442 83 D N 0.142 120.523 120.400 -0.032 0.000 2.360 83 D HA 0.080 4.736 4.640 0.026 0.000 0.210 83 D C -0.125 176.165 176.300 -0.017 0.000 1.047 83 D CA 0.269 54.258 54.000 -0.018 0.000 0.854 83 D CB 0.457 41.246 40.800 -0.019 0.000 0.936 83 D HN 0.467 nan 8.370 nan 0.000 0.514 84 E N 0.271 120.449 120.200 -0.037 0.000 2.249 84 E HA 0.253 4.619 4.350 0.026 0.000 0.263 84 E C -0.440 176.123 176.600 -0.061 0.000 0.950 84 E CA -1.077 55.299 56.400 -0.040 0.000 0.827 84 E CB 1.121 30.782 29.700 -0.065 0.000 1.220 84 E HN 0.188 nan 8.360 nan 0.000 0.411 85 Q N 0.871 120.623 119.800 -0.079 0.000 2.315 85 Q HA 0.010 4.366 4.340 0.026 0.000 0.289 85 Q C 0.450 176.160 176.000 -0.484 0.000 1.044 85 Q CA 0.472 56.130 55.803 -0.241 0.000 0.920 85 Q CB 0.616 29.252 28.738 -0.170 0.000 1.214 85 Q HN 0.401 nan 8.270 nan 0.000 0.392 86 R N 2.641 122.623 120.500 -0.863 0.000 2.148 86 R HA -0.105 4.251 4.340 0.026 0.000 0.227 86 R C 2.075 178.030 176.300 -0.575 0.000 1.103 86 R CA 1.115 56.839 56.100 -0.627 0.000 0.983 86 R CB -0.538 29.446 30.300 -0.527 0.000 0.874 86 R HN 0.938 nan 8.270 nan 0.000 0.451 87 G N 1.904 110.234 108.800 -0.783 0.000 2.446 87 G HA2 -0.279 3.697 3.960 0.026 0.000 0.217 87 G HA3 -0.279 3.697 3.960 0.026 0.000 0.217 87 G C 1.352 176.147 174.900 -0.174 0.000 1.168 87 G CA 0.550 45.425 45.100 -0.375 0.000 0.771 87 G HN 0.193 nan 8.290 nan 0.000 0.551 88 L N 0.755 121.874 121.223 -0.173 0.000 2.027 88 L HA 0.020 4.375 4.340 0.026 0.000 0.206 88 L C 2.963 179.824 176.870 -0.016 0.000 1.074 88 L CA 1.477 56.269 54.840 -0.080 0.000 0.745 88 L CB -0.596 41.408 42.059 -0.092 0.000 0.898 88 L HN 0.088 nan 8.230 nan 0.000 0.433 89 V N 0.524 120.412 119.914 -0.043 0.000 2.287 89 V HA -0.309 3.827 4.120 0.026 0.000 0.248 89 V C 2.411 178.596 176.094 0.151 0.000 1.053 89 V CA 1.989 64.320 62.300 0.051 0.000 1.027 89 V CB -1.103 30.718 31.823 -0.004 0.000 0.646 89 V HN 0.510 nan 8.190 nan 0.000 0.447 90 N N 0.680 119.408 118.700 0.047 0.000 2.137 90 N HA -0.163 4.593 4.740 0.026 0.000 0.190 90 N C 1.817 177.369 175.510 0.070 0.000 1.017 90 N CA 1.776 54.845 53.050 0.030 0.000 0.859 90 N CB -0.583 37.875 38.487 -0.049 0.000 1.002 90 N HN 0.536 nan 8.380 nan 0.000 0.428 91 A N 1.169 124.065 122.820 0.127 0.000 1.930 91 A HA -0.057 4.278 4.320 0.026 0.000 0.217 91 A C 2.226 180.038 177.584 0.379 0.000 1.175 91 A CA 0.964 53.179 52.037 0.297 0.000 0.627 91 A CB -0.341 18.829 19.000 0.283 0.000 0.815 91 A HN 0.213 nan 8.150 nan 0.000 0.443 92 R N -0.371 120.306 120.500 0.295 0.000 2.091 92 R HA -0.129 4.227 4.340 0.026 0.000 0.238 92 R C 2.420 178.800 176.300 0.133 0.000 1.136 92 R CA 1.294 57.565 56.100 0.284 0.000 0.959 92 R CB -0.465 30.027 30.300 0.319 0.000 0.856 92 R HN 0.515 nan 8.270 nan 0.000 0.437 93 A N 0.578 123.405 122.820 0.012 0.000 1.930 93 A HA -0.095 4.241 4.320 0.026 0.000 0.217 93 A C 2.338 179.836 177.584 -0.143 0.000 1.175 93 A CA 1.255 53.104 52.037 -0.314 0.000 0.627 93 A CB -0.410 18.291 19.000 -0.499 0.000 0.815 93 A HN 0.117 nan 8.150 nan 0.000 0.443 94 V N 0.339 120.241 119.914 -0.021 0.000 2.343 94 V HA -0.273 3.863 4.120 0.026 0.000 0.247 94 V C 2.529 178.639 176.094 0.028 0.000 1.051 94 V CA 2.381 64.660 62.300 -0.036 0.000 1.036 94 V CB -0.654 31.129 31.823 -0.067 0.000 0.654 94 V HN 0.695 nan 8.190 nan 0.000 0.451 95 K N 0.333 120.809 120.400 0.127 0.000 2.057 95 K HA -0.125 4.211 4.320 0.026 0.000 0.206 95 K C 2.183 178.723 176.600 -0.100 0.000 1.050 95 K CA 1.550 57.810 56.287 -0.046 0.000 0.935 95 K CB -0.567 31.615 32.500 -0.530 0.000 0.715 95 K HN 0.480 nan 8.250 nan 0.000 0.439 96 G N 1.798 110.546 108.800 -0.086 0.000 2.422 96 G HA2 -0.264 3.712 3.960 0.026 0.000 0.218 96 G HA3 -0.264 3.712 3.960 0.026 0.000 0.218 96 G C 1.469 176.321 174.900 -0.081 0.000 1.146 96 G CA 0.844 45.900 45.100 -0.073 0.000 0.769 96 G HN 0.355 nan 8.290 nan 0.000 0.547 97 L N -0.247 120.908 121.223 -0.113 0.000 2.017 97 L HA 0.023 4.379 4.340 0.026 0.000 0.208 97 L C 2.934 179.715 176.870 -0.149 0.000 1.073 97 L CA 1.504 56.255 54.840 -0.149 0.000 0.745 97 L CB -0.156 41.773 42.059 -0.217 0.000 0.894 97 L HN 0.225 nan 8.230 nan 0.000 0.432 98 M N -0.422 119.102 119.600 -0.126 0.000 2.117 98 M HA -0.226 4.270 4.480 0.026 0.000 0.262 98 M C 1.790 178.046 176.300 -0.075 0.000 1.065 98 M CA 1.790 57.029 55.300 -0.103 0.000 1.114 98 M CB -0.566 32.000 32.600 -0.058 0.000 1.361 98 M HN 0.258 nan 8.290 nan 0.000 0.408 99 D N 0.574 120.933 120.400 -0.068 0.000 2.123 99 D HA -0.111 4.545 4.640 0.026 0.000 0.196 99 D C 1.985 178.263 176.300 -0.036 0.000 0.992 99 D CA 1.727 55.696 54.000 -0.052 0.000 0.833 99 D CB -0.208 40.560 40.800 -0.054 0.000 0.954 99 D HN 0.359 nan 8.370 nan 0.000 0.455 100 A N 0.121 122.919 122.820 -0.037 0.000 2.015 100 A HA -0.029 4.307 4.320 0.026 0.000 0.219 100 A C 2.093 179.667 177.584 -0.017 0.000 1.163 100 A CA 0.690 52.718 52.037 -0.015 0.000 0.646 100 A CB -0.381 18.618 19.000 -0.001 0.000 0.806 100 A HN 0.239 nan 8.150 nan 0.000 0.448 101 L N -1.035 120.160 121.223 -0.047 0.000 2.607 101 L HA 0.101 4.457 4.340 0.026 0.000 0.228 101 L C 0.326 177.176 176.870 -0.032 0.000 1.123 101 L CA 0.223 55.037 54.840 -0.043 0.000 0.890 101 L CB -0.162 41.839 42.059 -0.097 0.000 1.103 101 L HN 0.344 nan 8.230 nan 0.000 0.468 102 D N 1.623 122.005 120.400 -0.030 0.000 2.689 102 D HA -0.220 4.436 4.640 0.026 0.000 0.237 102 D C -0.276 176.007 176.300 -0.029 0.000 1.148 102 D CA 0.658 54.644 54.000 -0.023 0.000 0.656 102 D CB -0.987 39.806 40.800 -0.011 0.000 1.050 102 D HN 0.277 nan 8.370 nan 0.000 0.426 103 I N 0.711 121.255 120.570 -0.043 0.000 2.312 103 I HA 0.180 4.366 4.170 0.026 0.000 0.290 103 I C 1.306 177.402 176.117 -0.034 0.000 1.008 103 I CA -0.887 60.385 61.300 -0.046 0.000 1.226 103 I CB 1.405 39.362 38.000 -0.072 0.000 1.371 103 I HN -0.152 nan 8.210 nan 0.000 0.468 104 D N 4.598 124.982 120.400 -0.025 0.000 2.137 104 D HA 0.021 4.677 4.640 0.026 0.000 0.202 104 D C 0.821 177.122 176.300 0.002 0.000 0.970 104 D CA 1.250 55.242 54.000 -0.013 0.000 0.837 104 D CB 0.308 41.101 40.800 -0.012 0.000 0.981 104 D HN 0.417 nan 8.370 nan 0.000 0.475 105 R N -0.567 119.920 120.500 -0.021 0.000 2.651 105 R HA 0.641 4.997 4.340 0.026 0.000 0.278 105 R C -1.748 174.493 176.300 -0.098 0.000 1.010 105 R CA -0.526 55.559 56.100 -0.025 0.000 0.896 105 R CB 2.219 32.493 30.300 -0.043 0.000 1.211 105 R HN -0.011 nan 8.270 nan 0.000 0.456 106 A N 2.533 125.281 122.820 -0.120 0.000 2.475 106 A HA 0.509 4.845 4.320 0.026 0.000 0.301 106 A C -1.334 176.116 177.584 -0.224 0.000 1.059 106 A CA -0.791 51.121 52.037 -0.209 0.000 0.710 106 A CB 1.086 19.961 19.000 -0.208 0.000 1.288 106 A HN 0.748 nan 8.150 nan 0.000 0.408 107 H N 0.948 119.987 119.070 -0.052 0.000 2.652 107 H HA 0.428 5.000 4.556 0.027 0.000 0.349 107 H C -0.561 174.705 175.328 -0.103 0.000 1.099 107 H CA 0.358 56.379 56.048 -0.046 0.000 1.417 107 H CB 0.741 30.472 29.762 -0.052 0.000 1.457 107 H HN 0.452 nan 8.280 nan 0.000 0.568 108 L N 2.404 123.655 121.223 0.046 0.000 2.346 108 L HA 0.420 4.775 4.340 0.026 0.000 0.274 108 L C -0.319 176.537 176.870 -0.023 0.000 1.007 108 L CA -1.028 53.771 54.840 -0.068 0.000 0.818 108 L CB 2.128 44.114 42.059 -0.121 0.000 1.284 108 L HN 0.205 nan 8.230 nan 0.000 0.424 109 V N 1.245 121.098 119.914 -0.102 0.000 2.444 109 V HA 0.728 4.864 4.120 0.026 0.000 0.294 109 V C 0.171 176.231 176.094 -0.057 0.000 1.022 109 V CA -0.440 61.820 62.300 -0.066 0.000 0.850 109 V CB 1.694 33.422 31.823 -0.158 0.000 0.992 109 V HN 0.894 nan 8.190 nan 0.000 0.426 110 G N 2.598 111.418 108.800 0.033 0.000 2.666 110 G HA2 0.490 4.466 3.960 0.026 0.000 0.303 110 G HA3 0.490 4.466 3.960 0.026 0.000 0.303 110 G C -1.116 173.831 174.900 0.077 0.000 1.412 110 G CA -0.634 44.497 45.100 0.052 0.000 0.979 110 G HN 0.598 nan 8.290 nan 0.000 0.507 111 N N 1.736 120.496 118.700 0.100 0.000 2.437 111 N HA 0.577 5.333 4.740 0.026 0.000 0.259 111 N C 0.906 176.487 175.510 0.118 0.000 0.983 111 N CA 0.887 53.964 53.050 0.044 0.000 0.937 111 N CB 1.359 39.819 38.487 -0.046 0.000 1.122 111 N HN 1.305 nan 8.380 nan 0.000 0.499 112 A N 4.559 127.474 122.820 0.159 0.000 5.218 112 A HA -0.375 3.961 4.320 0.026 0.000 0.318 112 A C 1.689 179.432 177.584 0.264 0.000 1.887 112 A CA 1.850 54.039 52.037 0.254 0.000 0.712 112 A CB -1.843 17.350 19.000 0.321 0.000 1.343 112 A HN 0.801 nan 8.150 nan 0.000 0.377 113 M N -0.088 119.697 119.600 0.309 0.000 2.106 113 M HA -0.122 4.374 4.480 0.026 0.000 0.259 113 M C 1.917 178.296 176.300 0.131 0.000 1.068 113 M CA 3.194 58.709 55.300 0.360 0.000 1.100 113 M CB -0.748 32.073 32.600 0.369 0.000 1.351 113 M HN 1.072 nan 8.290 nan 0.000 0.404 114 G N -0.964 107.857 108.800 0.035 0.000 2.432 114 G HA2 -0.145 3.831 3.960 0.026 0.000 0.219 114 G HA3 -0.145 3.831 3.960 0.026 0.000 0.219 114 G C 1.358 176.276 174.900 0.030 0.000 1.135 114 G CA 0.849 45.931 45.100 -0.030 0.000 0.767 114 G HN 0.634 nan 8.290 nan 0.000 0.550 115 G N 1.065 109.915 108.800 0.084 0.000 2.402 115 G HA2 0.075 4.051 3.960 0.026 0.000 0.216 115 G HA3 0.075 4.051 3.960 0.026 0.000 0.216 115 G C 2.058 177.030 174.900 0.120 0.000 1.162 115 G CA 1.438 46.595 45.100 0.094 0.000 0.777 115 G HN 0.593 nan 8.290 nan 0.000 0.539 116 A N 0.545 123.463 122.820 0.163 0.000 1.883 116 A HA -0.077 4.259 4.320 0.026 0.000 0.217 116 A C 2.531 180.152 177.584 0.061 0.000 1.186 116 A CA 2.619 54.750 52.037 0.156 0.000 0.624 116 A CB -1.189 17.961 19.000 0.250 0.000 0.822 116 A HN 0.301 nan 8.150 nan 0.000 0.444 117 T N 0.458 115.021 114.554 0.016 0.000 2.665 117 T HA -0.150 4.216 4.350 0.026 0.000 0.268 117 T C 2.186 176.933 174.700 0.078 0.000 1.035 117 T CA 2.042 64.146 62.100 0.007 0.000 1.151 117 T CB -0.567 68.275 68.868 -0.044 0.000 0.862 117 T HN 0.651 nan 8.240 nan 0.000 0.438 118 A N 0.839 123.699 122.820 0.066 0.000 1.933 118 A HA 0.044 4.380 4.320 0.026 0.000 0.218 118 A C 2.338 180.015 177.584 0.154 0.000 1.175 118 A CA 1.139 53.232 52.037 0.092 0.000 0.628 118 A CB -0.796 18.232 19.000 0.046 0.000 0.814 118 A HN 0.475 nan 8.150 nan 0.000 0.444 119 L N -0.247 121.051 121.223 0.124 0.000 2.017 119 L HA -0.201 4.155 4.340 0.026 0.000 0.208 119 L C 2.410 179.338 176.870 0.096 0.000 1.073 119 L CA 1.340 56.250 54.840 0.117 0.000 0.745 119 L CB -0.572 41.554 42.059 0.111 0.000 0.894 119 L HN 0.457 nan 8.230 nan 0.000 0.432 120 N N -0.407 118.339 118.700 0.077 0.000 2.188 120 N HA -0.210 4.546 4.740 0.026 0.000 0.184 120 N C 1.888 177.406 175.510 0.013 0.000 1.018 120 N CA 1.370 54.430 53.050 0.017 0.000 0.858 120 N CB -0.158 38.324 38.487 -0.009 0.000 0.989 120 N HN 0.217 nan 8.380 nan 0.000 0.426 121 F N 2.128 122.079 119.950 0.002 0.000 2.102 121 F HA -0.149 4.393 4.527 0.025 0.000 0.298 121 F C 2.428 178.256 175.800 0.046 0.000 1.105 121 F CA 1.431 59.480 58.000 0.082 0.000 1.239 121 F CB -0.211 38.868 39.000 0.132 0.000 0.991 121 F HN -0.027 nan 8.300 nan 0.000 0.474 122 A N 0.372 123.361 122.820 0.282 0.000 1.933 122 A HA -0.135 4.201 4.320 0.026 0.000 0.218 122 A C 2.232 179.826 177.584 0.016 0.000 1.175 122 A CA 1.762 53.908 52.037 0.182 0.000 0.628 122 A CB -1.100 18.008 19.000 0.180 0.000 0.814 122 A HN 0.508 nan 8.150 nan 0.000 0.444 123 L N -0.873 120.328 121.223 -0.038 0.000 2.072 123 L HA -0.113 4.243 4.340 0.026 0.000 0.205 123 L C 2.557 179.295 176.870 -0.221 0.000 1.079 123 L CA 1.133 55.917 54.840 -0.093 0.000 0.752 123 L CB -0.395 41.621 42.059 -0.072 0.000 0.906 123 L HN 0.311 nan 8.230 nan 0.000 0.436 124 E N -0.587 119.355 120.200 -0.430 0.000 2.122 124 E HA -0.051 4.315 4.350 0.026 0.000 0.190 124 E C -0.060 176.016 176.600 -0.874 0.000 0.977 124 E CA 0.930 56.865 56.400 -0.774 0.000 0.820 124 E CB 0.208 29.183 29.700 -1.208 0.000 0.770 124 E HN 0.450 nan 8.360 nan 0.000 0.462 125 Y N 0.263 120.344 120.300 -0.366 0.000 2.470 125 Y HA 0.264 4.830 4.550 0.027 0.000 0.352 125 Y C -1.788 173.962 175.900 -0.251 0.000 0.967 125 Y CA -2.521 55.333 58.100 -0.410 0.000 1.121 125 Y CB 0.849 38.822 38.460 -0.811 0.000 1.149 125 Y HN -0.031 nan 8.280 nan 0.000 0.641 126 P HA -0.112 nan 4.420 nan 0.000 0.222 126 P C 0.444 177.783 177.300 0.065 0.000 1.147 126 P CA 1.403 64.523 63.100 0.034 0.000 0.790 126 P CB 0.575 32.283 31.700 0.013 0.000 0.780 127 D N -0.667 119.764 120.400 0.051 0.000 2.349 127 D HA 0.002 4.658 4.640 0.026 0.000 0.224 127 D C 1.543 177.886 176.300 0.072 0.000 1.029 127 D CA 0.425 54.457 54.000 0.053 0.000 0.879 127 D CB 0.048 40.868 40.800 0.033 0.000 0.906 127 D HN 0.139 nan 8.370 nan 0.000 0.528 128 R N 0.020 120.592 120.500 0.119 0.000 2.397 128 R HA 0.308 4.664 4.340 0.026 0.000 0.241 128 R C 0.588 177.092 176.300 0.340 0.000 0.914 128 R CA -0.269 55.948 56.100 0.195 0.000 1.071 128 R CB 1.109 31.521 30.300 0.187 0.000 1.116 128 R HN 0.216 nan 8.270 nan 0.000 0.524 129 I N -0.285 120.470 120.570 0.308 0.000 2.562 129 I HA 0.404 4.589 4.170 0.026 0.000 0.301 129 I C 0.704 176.893 176.117 0.119 0.000 1.003 129 I CA -0.529 60.926 61.300 0.259 0.000 1.127 129 I CB 1.914 40.131 38.000 0.362 0.000 1.304 129 I HN 0.083 nan 8.210 nan 0.000 0.446 130 G N 5.770 114.602 108.800 0.053 0.000 2.964 130 G HA2 0.236 4.211 3.960 0.026 0.000 0.191 130 G HA3 0.236 4.211 3.960 0.026 0.000 0.191 130 G C -0.245 174.798 174.900 0.239 0.000 1.978 130 G CA -0.254 44.893 45.100 0.079 0.000 0.861 130 G HN 0.521 nan 8.290 nan 0.000 0.584 131 K N -0.464 120.217 120.400 0.470 0.000 2.087 131 K HA 0.565 4.900 4.320 0.026 0.000 0.255 131 K C -1.398 175.400 176.600 0.330 0.000 0.988 131 K CA -0.553 55.932 56.287 0.329 0.000 0.915 131 K CB 1.878 34.450 32.500 0.120 0.000 1.043 131 K HN 0.163 nan 8.250 nan 0.000 0.457 132 L N 3.302 124.729 121.223 0.340 0.000 2.349 132 L HA 0.467 4.823 4.340 0.026 0.000 0.278 132 L C -1.574 175.413 176.870 0.194 0.000 0.996 132 L CA -0.392 54.588 54.840 0.233 0.000 0.825 132 L CB 1.117 43.293 42.059 0.194 0.000 1.243 132 L HN 0.467 nan 8.230 nan 0.000 0.412 133 I N 5.996 126.641 120.570 0.126 0.000 2.406 133 I HA 0.469 4.655 4.170 0.026 0.000 0.290 133 I C -0.840 175.291 176.117 0.024 0.000 0.999 133 I CA -0.146 61.174 61.300 0.034 0.000 1.124 133 I CB 1.693 39.725 38.000 0.053 0.000 1.289 133 I HN 0.426 nan 8.210 nan 0.000 0.441 134 L N 6.505 127.716 121.223 -0.020 0.000 2.356 134 L HA 0.596 4.952 4.340 0.026 0.000 0.277 134 L C -0.561 176.283 176.870 -0.044 0.000 0.996 134 L CA -0.485 54.361 54.840 0.010 0.000 0.822 134 L CB 1.743 43.839 42.059 0.062 0.000 1.256 134 L HN 0.505 nan 8.230 nan 0.000 0.413 135 M N 3.324 122.885 119.600 -0.065 0.000 2.023 135 M HA 0.339 4.835 4.480 0.026 0.000 0.325 135 M C 0.566 176.618 176.300 -0.413 0.000 0.963 135 M CA -0.322 54.873 55.300 -0.175 0.000 0.928 135 M CB 0.616 33.167 32.600 -0.081 0.000 1.429 135 M HN 0.791 nan 8.290 nan 0.000 0.404 136 G N 6.258 114.518 108.800 -0.900 0.000 2.371 136 G HA2 -0.175 3.801 3.960 0.026 0.000 0.299 136 G HA3 -0.175 3.801 3.960 0.026 0.000 0.299 136 G C -2.554 172.117 174.900 -0.381 0.000 1.014 136 G CA -0.580 43.760 45.100 -1.267 0.000 1.097 136 G HN 0.490 nan 8.290 nan 0.000 0.512 137 P HA 0.323 nan 4.420 nan 0.000 0.266 137 P C 0.860 178.329 177.300 0.282 0.000 1.195 137 P CA 0.896 64.070 63.100 0.124 0.000 0.768 137 P CB 0.929 32.734 31.700 0.176 0.000 0.838 138 G N 0.510 109.503 108.800 0.322 0.000 2.488 138 G HA2 0.493 4.469 3.960 0.026 0.000 0.318 138 G HA3 0.493 4.469 3.960 0.026 0.000 0.318 138 G C 0.655 175.795 174.900 0.400 0.000 1.188 138 G CA -0.453 44.863 45.100 0.359 0.000 0.944 138 G HN 0.758 nan 8.290 nan 0.000 0.495 139 G N -1.096 107.885 108.800 0.301 0.000 2.157 139 G HA2 -0.242 3.734 3.960 0.026 0.000 0.248 139 G HA3 -0.242 3.734 3.960 0.026 0.000 0.248 139 G C 0.800 175.849 174.900 0.249 0.000 0.979 139 G CA 0.383 45.650 45.100 0.280 0.000 0.650 139 G HN 0.754 nan 8.290 nan 0.000 0.529 140 L N 1.208 122.553 121.223 0.204 0.000 2.777 140 L HA 0.461 4.817 4.340 0.026 0.000 0.244 140 L C 1.733 178.555 176.870 -0.081 0.000 1.235 140 L CA 0.587 55.425 54.840 -0.002 0.000 1.062 140 L CB -0.825 41.114 42.059 -0.200 0.000 1.340 140 L HN 1.020 nan 8.230 nan 0.000 0.439 141 G N 0.749 109.611 108.800 0.104 0.000 2.632 141 G HA2 -0.212 3.764 3.960 0.026 0.000 0.224 141 G HA3 -0.212 3.764 3.960 0.026 0.000 0.224 141 G C -2.708 172.322 174.900 0.217 0.000 1.341 141 G CA -0.799 44.365 45.100 0.106 0.000 0.880 141 G HN 0.178 nan 8.290 nan 0.000 0.566 142 P HA 0.444 nan 4.420 nan 0.000 0.274 142 P C 0.003 177.458 177.300 0.259 0.000 1.231 142 P CA 0.292 63.479 63.100 0.145 0.000 0.790 142 P CB 1.486 33.217 31.700 0.052 0.000 0.951 143 S N 1.387 117.149 115.700 0.103 0.000 2.601 143 S HA 0.232 4.718 4.470 0.026 0.000 0.271 143 S C 1.428 175.996 174.600 -0.052 0.000 1.305 143 S CA -0.622 57.584 58.200 0.009 0.000 1.022 143 S CB -0.025 63.121 63.200 -0.090 0.000 0.940 143 S HN 0.230 nan 8.310 nan 0.000 0.525 144 M N 3.206 122.725 119.600 -0.135 0.000 2.562 144 M HA 0.144 4.640 4.480 0.026 0.000 0.257 144 M C 0.126 175.902 176.300 -0.873 0.000 1.099 144 M CA 1.128 56.128 55.300 -0.501 0.000 1.099 144 M CB -0.992 31.218 32.600 -0.650 0.000 1.427 144 M HN 0.739 nan 8.290 nan 0.000 0.489 145 F N -0.841 119.091 119.950 -0.029 0.000 2.658 145 F HA 0.398 4.920 4.527 -0.008 0.000 0.293 145 F C 1.155 176.933 175.800 -0.037 0.000 0.986 145 F CA -0.574 57.407 58.000 -0.032 0.000 1.182 145 F CB -0.411 38.567 39.000 -0.036 0.000 0.965 145 F HN -0.150 nan 8.300 nan 0.000 0.659 146 A N 2.153 125.039 122.820 0.111 0.000 2.309 146 A HA 0.563 4.899 4.320 0.026 0.000 0.290 146 A C -2.392 175.193 177.584 0.003 0.000 1.206 146 A CA -1.385 50.680 52.037 0.045 0.000 0.850 146 A CB -0.564 18.446 19.000 0.016 0.000 1.118 146 A HN -0.081 nan 8.150 nan 0.000 0.523 147 P HA 0.179 nan 4.420 nan 0.000 0.265 147 P C -0.461 176.821 177.300 -0.030 0.000 1.193 147 P CA 0.691 63.779 63.100 -0.020 0.000 0.765 147 P CB 0.358 32.046 31.700 -0.021 0.000 0.823 148 M N 3.668 123.248 119.600 -0.034 0.000 2.465 148 M HA 0.408 4.904 4.480 0.026 0.000 0.316 148 M C -2.022 174.246 176.300 -0.054 0.000 1.121 148 M CA -1.915 53.361 55.300 -0.040 0.000 0.934 148 M CB 1.750 34.336 32.600 -0.024 0.000 1.692 148 M HN 0.274 nan 8.290 nan 0.000 0.444 149 P HA 0.254 nan 4.420 nan 0.000 0.271 149 P C -0.943 176.312 177.300 -0.075 0.000 1.218 149 P CA -0.068 62.989 63.100 -0.070 0.000 0.780 149 P CB 0.610 32.255 31.700 -0.093 0.000 0.901 150 M N 0.833 120.386 119.600 -0.077 0.000 2.232 150 M HA -0.006 4.489 4.480 0.026 0.000 0.321 150 M C 1.871 178.055 176.300 -0.195 0.000 1.101 150 M CA 0.178 55.409 55.300 -0.115 0.000 1.181 150 M CB 0.300 32.840 32.600 -0.101 0.000 1.432 150 M HN 0.576 nan 8.290 nan 0.000 0.457 151 E N 1.622 121.689 120.200 -0.222 0.000 2.086 151 E HA -0.228 4.138 4.350 0.026 0.000 0.200 151 E C 1.654 177.976 176.600 -0.464 0.000 1.012 151 E CA 2.040 58.277 56.400 -0.271 0.000 0.812 151 E CB -0.148 29.409 29.700 -0.237 0.000 0.743 151 E HN 1.002 nan 8.360 nan 0.000 0.453 152 G N 1.007 109.302 108.800 -0.841 0.000 2.408 152 G HA2 -0.191 3.785 3.960 0.026 0.000 0.217 152 G HA3 -0.191 3.785 3.960 0.026 0.000 0.217 152 G C 1.527 175.858 174.900 -0.948 0.000 1.150 152 G CA 0.700 44.749 45.100 -1.752 0.000 0.776 152 G HN 0.220 nan 8.290 nan 0.000 0.542 153 I N 1.057 121.359 120.570 -0.448 0.000 2.252 153 I HA -0.068 4.118 4.170 0.026 0.000 0.245 153 I C 2.544 178.732 176.117 0.118 0.000 1.102 153 I CA 0.962 62.256 61.300 -0.010 0.000 1.385 153 I CB -0.933 37.106 38.000 0.065 0.000 1.064 153 I HN 0.202 nan 8.210 nan 0.000 0.414 154 K N 0.147 120.530 120.400 -0.029 0.000 2.063 154 K HA -0.197 4.139 4.320 0.026 0.000 0.208 154 K C 2.066 178.693 176.600 0.045 0.000 1.048 154 K CA 1.120 57.419 56.287 0.019 0.000 0.928 154 K CB -0.322 32.142 32.500 -0.060 0.000 0.713 154 K HN 0.128 nan 8.250 nan 0.000 0.442 155 L N 1.661 122.838 121.223 -0.076 0.000 2.093 155 L HA -0.088 4.268 4.340 0.026 0.000 0.208 155 L C 2.087 178.957 176.870 -0.001 0.000 1.085 155 L CA 1.207 56.005 54.840 -0.070 0.000 0.755 155 L CB -0.649 41.300 42.059 -0.184 0.000 0.904 155 L HN 0.169 nan 8.230 nan 0.000 0.435 156 L N -1.909 119.327 121.223 0.022 0.000 2.046 156 L HA -0.249 4.107 4.340 0.026 0.000 0.208 156 L C 2.360 179.284 176.870 0.091 0.000 1.077 156 L CA 1.566 56.432 54.840 0.044 0.000 0.747 156 L CB -0.362 41.766 42.059 0.115 0.000 0.896 156 L HN 0.147 nan 8.230 nan 0.000 0.432 157 F N 0.528 120.591 119.950 0.188 0.000 2.186 157 F HA -0.192 4.350 4.527 0.025 0.000 0.299 157 F C 2.653 178.564 175.800 0.186 0.000 1.090 157 F CA 1.793 59.943 58.000 0.249 0.000 1.307 157 F CB -0.304 38.794 39.000 0.164 0.000 1.019 157 F HN 0.065 nan 8.300 nan 0.000 0.489 158 K N 0.402 120.952 120.400 0.251 0.000 2.057 158 K HA -0.217 4.119 4.320 0.026 0.000 0.207 158 K C 2.118 178.790 176.600 0.119 0.000 1.049 158 K CA 1.371 57.750 56.287 0.153 0.000 0.931 158 K CB -0.424 32.125 32.500 0.082 0.000 0.714 158 K HN 0.223 nan 8.250 nan 0.000 0.440 159 L N 0.616 121.878 121.223 0.065 0.000 2.093 159 L HA -0.135 4.221 4.340 0.026 0.000 0.208 159 L C 1.875 178.750 176.870 0.007 0.000 1.085 159 L CA 1.590 56.437 54.840 0.010 0.000 0.755 159 L CB -0.562 41.456 42.059 -0.069 0.000 0.904 159 L HN 0.228 nan 8.230 nan 0.000 0.435 160 Y N -0.685 119.621 120.300 0.010 0.000 2.165 160 Y HA -0.286 4.279 4.550 0.025 0.000 0.286 160 Y C 2.474 178.418 175.900 0.072 0.000 1.155 160 Y CA 1.587 59.688 58.100 0.002 0.000 1.164 160 Y CB -0.314 38.111 38.460 -0.058 0.000 0.978 160 Y HN 0.336 nan 8.280 nan 0.000 0.513 161 A N -0.489 122.494 122.820 0.272 0.000 1.935 161 A HA -0.021 4.315 4.320 0.026 0.000 0.214 161 A C 0.701 178.374 177.584 0.148 0.000 1.178 161 A CA 0.972 53.132 52.037 0.205 0.000 0.640 161 A CB -0.059 19.058 19.000 0.195 0.000 0.825 161 A HN 0.408 nan 8.150 nan 0.000 0.447 162 E N 0.550 120.830 120.200 0.133 0.000 3.386 162 E HA 0.205 4.571 4.350 0.026 0.000 0.236 162 E C -2.847 173.825 176.600 0.120 0.000 1.227 162 E CA -2.029 54.438 56.400 0.111 0.000 0.970 162 E CB 1.315 31.069 29.700 0.090 0.000 1.343 162 E HN 0.316 nan 8.360 nan 0.000 0.397 163 P HA -0.012 nan 4.420 nan 0.000 0.267 163 P C -0.486 176.996 177.300 0.302 0.000 1.205 163 P CA 0.196 63.425 63.100 0.214 0.000 0.765 163 P CB 1.172 32.986 31.700 0.190 0.000 0.828 164 S N 1.962 117.821 115.700 0.266 0.000 2.565 164 S HA 0.206 4.692 4.470 0.026 0.000 0.269 164 S C 0.297 174.713 174.600 -0.308 0.000 1.153 164 S CA -0.646 57.604 58.200 0.084 0.000 0.835 164 S CB 0.824 64.047 63.200 0.037 0.000 1.122 164 S HN 0.336 nan 8.310 nan 0.000 0.462 165 Y N 1.324 121.077 120.300 -0.912 0.000 2.242 165 Y HA -0.013 4.553 4.550 0.028 0.000 0.291 165 Y C 2.227 177.864 175.900 -0.438 0.000 1.137 165 Y CA 2.157 59.645 58.100 -1.020 0.000 1.181 165 Y CB -0.048 37.752 38.460 -1.100 0.000 0.989 165 Y HN 0.768 nan 8.280 nan 0.000 0.527 166 E N -0.601 119.497 120.200 -0.169 0.000 2.051 166 E HA -0.155 4.211 4.350 0.026 0.000 0.192 166 E C 2.207 178.724 176.600 -0.138 0.000 0.991 166 E CA 1.870 58.196 56.400 -0.122 0.000 0.799 166 E CB -0.733 28.934 29.700 -0.055 0.000 0.748 166 E HN 0.429 nan 8.360 nan 0.000 0.449 167 T N 2.130 116.621 114.554 -0.105 0.000 2.821 167 T HA -0.132 4.234 4.350 0.026 0.000 0.267 167 T C 1.929 176.571 174.700 -0.096 0.000 1.046 167 T CA 0.928 62.984 62.100 -0.073 0.000 1.139 167 T CB -0.275 68.580 68.868 -0.023 0.000 0.871 167 T HN 0.042 nan 8.240 nan 0.000 0.454 168 L N 1.508 122.647 121.223 -0.140 0.000 2.042 168 L HA -0.021 4.335 4.340 0.026 0.000 0.210 168 L C 2.304 179.065 176.870 -0.181 0.000 1.076 168 L CA 1.894 56.653 54.840 -0.137 0.000 0.749 168 L CB -0.529 41.434 42.059 -0.159 0.000 0.893 168 L HN 0.071 nan 8.230 nan 0.000 0.432 169 K N -0.959 119.267 120.400 -0.290 0.000 2.026 169 K HA -0.236 4.100 4.320 0.026 0.000 0.208 169 K C 2.155 178.680 176.600 -0.125 0.000 1.048 169 K CA 1.960 58.106 56.287 -0.236 0.000 0.929 169 K CB -0.193 32.153 32.500 -0.257 0.000 0.713 169 K HN 0.516 nan 8.250 nan 0.000 0.439 170 Q N 0.149 119.883 119.800 -0.110 0.000 2.077 170 Q HA -0.246 4.109 4.340 0.026 0.000 0.206 170 Q C 2.185 178.136 176.000 -0.081 0.000 0.989 170 Q CA 2.268 58.020 55.803 -0.084 0.000 0.853 170 Q CB -0.163 28.528 28.738 -0.078 0.000 0.907 170 Q HN 0.430 nan 8.270 nan 0.000 0.418 171 M N 0.024 119.579 119.600 -0.076 0.000 2.117 171 M HA -0.199 4.297 4.480 0.026 0.000 0.262 171 M C 1.568 177.840 176.300 -0.046 0.000 1.065 171 M CA 1.251 56.504 55.300 -0.080 0.000 1.114 171 M CB 0.078 32.653 32.600 -0.042 0.000 1.361 171 M HN 0.189 nan 8.290 nan 0.000 0.408 172 L N 0.613 121.853 121.223 0.028 0.000 2.083 172 L HA -0.186 4.170 4.340 0.026 0.000 0.209 172 L C 2.358 179.237 176.870 0.016 0.000 1.083 172 L CA 1.782 56.670 54.840 0.080 0.000 0.752 172 L CB -1.204 40.882 42.059 0.045 0.000 0.899 172 L HN 0.418 nan 8.230 nan 0.000 0.433 173 Q N -1.359 118.431 119.800 -0.017 0.000 2.135 173 Q HA -0.162 4.194 4.340 0.026 0.000 0.204 173 Q C 2.179 178.170 176.000 -0.015 0.000 0.981 173 Q CA 1.452 57.244 55.803 -0.019 0.000 0.856 173 Q CB -0.109 28.606 28.738 -0.039 0.000 0.902 173 Q HN 0.367 nan 8.270 nan 0.000 0.425 174 V N -0.370 119.525 119.914 -0.031 0.000 2.788 174 V HA -0.146 3.990 4.120 0.026 0.000 0.251 174 V C 1.582 177.756 176.094 0.132 0.000 1.068 174 V CA 1.047 63.340 62.300 -0.012 0.000 1.090 174 V CB -0.410 31.331 31.823 -0.136 0.000 0.710 174 V HN 0.251 nan 8.190 nan 0.000 0.467 175 F N 0.116 120.061 119.950 -0.009 0.000 2.216 175 F HA 0.030 4.572 4.527 0.025 0.000 0.300 175 F C 1.123 176.733 175.800 -0.317 0.000 1.085 175 F CA 0.809 58.528 58.000 -0.468 0.000 1.326 175 F CB -0.143 38.062 39.000 -1.324 0.000 1.027 175 F HN 0.037 nan 8.300 nan 0.000 0.497 176 L N -1.508 119.750 121.223 0.058 0.000 2.322 176 L HA 0.113 4.469 4.340 0.026 0.000 0.279 176 L C 0.997 177.980 176.870 0.187 0.000 1.036 176 L CA -0.748 54.180 54.840 0.147 0.000 0.807 176 L CB 1.288 43.444 42.059 0.161 0.000 1.226 176 L HN -0.039 nan 8.230 nan 0.000 0.433 177 Y N 1.244 121.628 120.300 0.140 0.000 2.184 177 Y HA -0.118 4.448 4.550 0.027 0.000 0.290 177 Y C 1.087 177.053 175.900 0.111 0.000 1.129 177 Y CA 1.160 59.335 58.100 0.126 0.000 1.144 177 Y CB 0.290 38.842 38.460 0.152 0.000 0.995 177 Y HN 0.561 nan 8.280 nan 0.000 0.513 178 D N 0.500 121.015 120.400 0.191 0.000 2.456 178 D HA 0.100 4.756 4.640 0.026 0.000 0.219 178 D C 0.327 176.681 176.300 0.091 0.000 1.126 178 D CA 0.011 54.065 54.000 0.091 0.000 0.890 178 D CB 0.834 41.744 40.800 0.183 0.000 1.025 178 D HN 0.434 nan 8.370 nan 0.000 0.511 179 Q N 1.147 120.957 119.800 0.017 0.000 2.364 179 Q HA -0.103 4.253 4.340 0.026 0.000 0.207 179 Q C 1.743 177.780 176.000 0.063 0.000 0.970 179 Q CA 0.843 56.669 55.803 0.037 0.000 0.888 179 Q CB 0.127 28.860 28.738 -0.008 0.000 0.951 179 Q HN 0.519 nan 8.270 nan 0.000 0.469 180 S N 0.225 115.961 115.700 0.059 0.000 2.507 180 S HA -0.031 4.455 4.470 0.026 0.000 0.235 180 S C 1.680 176.343 174.600 0.105 0.000 0.988 180 S CA 0.443 58.682 58.200 0.066 0.000 0.944 180 S CB -0.204 63.024 63.200 0.047 0.000 0.762 180 S HN 0.356 nan 8.310 nan 0.000 0.526 181 L N 0.498 121.817 121.223 0.159 0.000 2.554 181 L HA 0.342 4.698 4.340 0.026 0.000 0.226 181 L C 0.363 177.436 176.870 0.340 0.000 1.137 181 L CA 0.169 55.161 54.840 0.254 0.000 0.863 181 L CB -0.497 41.764 42.059 0.337 0.000 0.985 181 L HN 0.291 nan 8.230 nan 0.000 0.451 182 I N 1.548 122.245 120.570 0.212 0.000 2.311 182 I HA 0.010 4.196 4.170 0.026 0.000 0.297 182 I C 0.896 177.089 176.117 0.128 0.000 1.131 182 I CA -0.063 61.327 61.300 0.150 0.000 1.289 182 I CB 0.204 38.246 38.000 0.070 0.000 1.446 182 I HN 0.132 nan 8.210 nan 0.000 0.524 183 T N 1.040 115.692 114.554 0.163 0.000 2.913 183 T HA 0.216 4.582 4.350 0.026 0.000 0.287 183 T C 1.170 175.933 174.700 0.105 0.000 1.008 183 T CA -0.813 61.365 62.100 0.130 0.000 1.067 183 T CB 1.796 70.755 68.868 0.153 0.000 0.996 183 T HN 0.410 nan 8.240 nan 0.000 0.513 184 E N 0.743 121.003 120.200 0.100 0.000 2.147 184 E HA -0.243 4.123 4.350 0.026 0.000 0.199 184 E C 1.801 178.472 176.600 0.119 0.000 1.005 184 E CA 1.801 58.271 56.400 0.116 0.000 0.810 184 E CB -0.171 29.590 29.700 0.103 0.000 0.736 184 E HN 0.977 nan 8.360 nan 0.000 0.460 185 E N 0.361 120.623 120.200 0.103 0.000 2.051 185 E HA -0.187 4.179 4.350 0.026 0.000 0.192 185 E C 2.252 178.900 176.600 0.081 0.000 0.991 185 E CA 0.837 57.291 56.400 0.089 0.000 0.799 185 E CB -0.114 29.635 29.700 0.082 0.000 0.748 185 E HN 0.132 nan 8.360 nan 0.000 0.449 186 L N 0.890 122.169 121.223 0.093 0.000 2.046 186 L HA -0.140 4.216 4.340 0.026 0.000 0.208 186 L C 2.169 179.053 176.870 0.024 0.000 1.077 186 L CA 1.525 56.393 54.840 0.047 0.000 0.747 186 L CB -0.443 41.639 42.059 0.038 0.000 0.896 186 L HN 0.238 nan 8.230 nan 0.000 0.432 187 L N -0.830 120.415 121.223 0.037 0.000 1.989 187 L HA -0.274 4.082 4.340 0.026 0.000 0.211 187 L C 2.715 179.670 176.870 0.143 0.000 1.071 187 L CA 1.773 56.613 54.840 -0.000 0.000 0.749 187 L CB -0.579 41.429 42.059 -0.085 0.000 0.890 187 L HN 0.368 nan 8.230 nan 0.000 0.431 188 Q N -0.633 119.302 119.800 0.225 0.000 2.135 188 Q HA -0.181 4.175 4.340 0.026 0.000 0.204 188 Q C 2.214 178.352 176.000 0.229 0.000 0.981 188 Q CA 1.509 57.495 55.803 0.304 0.000 0.856 188 Q CB -0.379 28.483 28.738 0.207 0.000 0.902 188 Q HN 0.633 nan 8.270 nan 0.000 0.425 189 G N 0.255 109.131 108.800 0.126 0.000 2.403 189 G HA2 -0.253 3.723 3.960 0.026 0.000 0.216 189 G HA3 -0.253 3.723 3.960 0.026 0.000 0.216 189 G C 1.449 176.390 174.900 0.068 0.000 1.154 189 G CA 0.554 45.693 45.100 0.066 0.000 0.784 189 G HN 0.132 nan 8.290 nan 0.000 0.538 190 R N -0.600 119.950 120.500 0.084 0.000 2.090 190 R HA 0.020 4.376 4.340 0.026 0.000 0.228 190 R C 2.134 178.536 176.300 0.170 0.000 1.110 190 R CA 1.013 57.161 56.100 0.080 0.000 0.973 190 R CB -0.537 29.799 30.300 0.059 0.000 0.869 190 R HN 0.579 nan 8.270 nan 0.000 0.440 191 W N 1.191 122.507 121.300 0.026 0.000 2.381 191 W HA -0.205 4.471 4.660 0.026 0.000 0.301 191 W C 1.512 178.062 176.519 0.051 0.000 1.205 191 W CA 1.602 58.989 57.345 0.071 0.000 1.285 191 W CB 0.005 29.596 29.460 0.217 0.000 1.133 191 W HN 0.202 nan 8.180 nan 0.000 0.521 192 E N 1.228 121.439 120.200 0.018 0.000 2.070 192 E HA -0.235 4.131 4.350 0.026 0.000 0.197 192 E C 2.141 178.652 176.600 -0.148 0.000 1.004 192 E CA 2.650 58.980 56.400 -0.116 0.000 0.805 192 E CB -0.801 28.886 29.700 -0.021 0.000 0.744 192 E HN 0.136 nan 8.360 nan 0.000 0.451 193 A N 0.201 122.977 122.820 -0.074 0.000 1.978 193 A HA -0.134 4.202 4.320 0.026 0.000 0.220 193 A C 2.325 179.850 177.584 -0.098 0.000 1.170 193 A CA 1.580 53.583 52.037 -0.057 0.000 0.636 193 A CB -0.649 18.346 19.000 -0.008 0.000 0.810 193 A HN 0.393 nan 8.150 nan 0.000 0.448 194 I N -0.917 119.553 120.570 -0.166 0.000 2.193 194 I HA -0.261 3.925 4.170 0.026 0.000 0.240 194 I C 2.769 178.667 176.117 -0.366 0.000 1.084 194 I CA 1.311 62.469 61.300 -0.236 0.000 1.365 194 I CB -0.421 37.442 38.000 -0.229 0.000 1.064 194 I HN 0.373 nan 8.210 nan 0.000 0.410 195 Q N 0.231 119.671 119.800 -0.600 0.000 2.135 195 Q HA -0.257 4.099 4.340 0.026 0.000 0.204 195 Q C 2.308 178.129 176.000 -0.298 0.000 0.981 195 Q CA 1.473 56.948 55.803 -0.547 0.000 0.856 195 Q CB -0.201 28.133 28.738 -0.673 0.000 0.902 195 Q HN 0.366 nan 8.270 nan 0.000 0.425 196 R N 0.312 120.669 120.500 -0.237 0.000 2.148 196 R HA -0.104 4.252 4.340 0.026 0.000 0.223 196 R C 0.590 176.794 176.300 -0.159 0.000 1.088 196 R CA 0.941 56.943 56.100 -0.164 0.000 0.985 196 R CB 0.382 30.606 30.300 -0.127 0.000 0.880 196 R HN -0.079 nan 8.270 nan 0.000 0.451 197 Q N -0.352 119.349 119.800 -0.167 0.000 3.230 197 Q HA 0.230 4.586 4.340 0.026 0.000 0.303 197 Q C -2.204 173.695 176.000 -0.167 0.000 0.884 197 Q CA -2.068 53.599 55.803 -0.226 0.000 0.859 197 Q CB 1.674 30.184 28.738 -0.380 0.000 1.432 197 Q HN 0.033 nan 8.270 nan 0.000 0.403 198 P HA -0.180 nan 4.420 nan 0.000 0.219 198 P C 0.468 177.755 177.300 -0.021 0.000 1.146 198 P CA 1.043 64.103 63.100 -0.067 0.000 0.808 198 P CB 0.544 32.206 31.700 -0.064 0.000 0.779 199 E N -0.774 119.387 120.200 -0.065 0.000 2.153 199 E HA -0.190 4.176 4.350 0.026 0.000 0.194 199 E C 2.015 178.659 176.600 0.074 0.000 0.988 199 E CA 0.968 57.359 56.400 -0.015 0.000 0.811 199 E CB -0.838 28.830 29.700 -0.053 0.000 0.746 199 E HN 0.448 nan 8.360 nan 0.000 0.466 200 H N 0.322 119.404 119.070 0.019 0.000 2.387 200 H HA -0.090 4.482 4.556 0.027 0.000 0.299 200 H C 2.156 177.526 175.328 0.070 0.000 1.099 200 H CA 0.824 56.878 56.048 0.009 0.000 1.315 200 H CB -0.261 29.458 29.762 -0.072 0.000 1.380 200 H HN 0.071 nan 8.280 nan 0.000 0.513 201 L N 1.036 122.404 121.223 0.242 0.000 2.027 201 L HA -0.159 4.197 4.340 0.026 0.000 0.206 201 L C 2.402 179.425 176.870 0.255 0.000 1.074 201 L CA 1.530 56.577 54.840 0.344 0.000 0.745 201 L CB -0.359 41.854 42.059 0.256 0.000 0.898 201 L HN 0.154 nan 8.230 nan 0.000 0.433 202 K N -0.507 119.995 120.400 0.169 0.000 2.026 202 K HA -0.132 4.203 4.320 0.026 0.000 0.208 202 K C 1.834 178.504 176.600 0.117 0.000 1.048 202 K CA 1.370 57.735 56.287 0.129 0.000 0.929 202 K CB -0.695 31.860 32.500 0.093 0.000 0.713 202 K HN 0.326 nan 8.250 nan 0.000 0.439 203 N N 0.847 119.624 118.700 0.129 0.000 2.188 203 N HA -0.115 4.641 4.740 0.026 0.000 0.184 203 N C 1.646 177.208 175.510 0.086 0.000 1.018 203 N CA 0.734 53.853 53.050 0.114 0.000 0.858 203 N CB -0.452 38.127 38.487 0.154 0.000 0.989 203 N HN 0.132 nan 8.380 nan 0.000 0.426 204 F N 1.515 121.412 119.950 -0.088 0.000 2.134 204 F HA -0.050 4.491 4.527 0.025 0.000 0.299 204 F C 2.017 177.706 175.800 -0.185 0.000 1.097 204 F CA 1.044 58.910 58.000 -0.224 0.000 1.264 204 F CB -0.134 38.480 39.000 -0.644 0.000 1.001 204 F HN -0.059 nan 8.300 nan 0.000 0.479 205 L N -0.294 120.949 121.223 0.034 0.000 2.093 205 L HA -0.213 4.143 4.340 0.026 0.000 0.208 205 L C 2.352 179.255 176.870 0.055 0.000 1.085 205 L CA 1.157 56.054 54.840 0.096 0.000 0.755 205 L CB -0.590 41.564 42.059 0.158 0.000 0.904 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 I N -0.891 119.701 120.570 0.036 0.000 2.179 206 I HA -0.272 3.914 4.170 0.026 0.000 0.242 206 I C 2.593 178.708 176.117 -0.004 0.000 1.088 206 I CA 1.166 62.483 61.300 0.027 0.000 1.357 206 I CB -0.289 37.733 38.000 0.037 0.000 1.051 206 I HN 0.145 nan 8.210 nan 0.000 0.409 207 S N 0.854 116.524 115.700 -0.050 0.000 2.370 207 S HA -0.195 4.291 4.470 0.026 0.000 0.226 207 S C 2.255 176.812 174.600 -0.071 0.000 1.033 207 S CA 1.376 59.531 58.200 -0.076 0.000 1.011 207 S CB -0.439 62.676 63.200 -0.142 0.000 0.852 207 S HN 0.555 nan 8.310 nan 0.000 0.457 208 A N 1.196 123.944 122.820 -0.119 0.000 1.972 208 A HA -0.154 4.182 4.320 0.026 0.000 0.219 208 A C 2.100 179.699 177.584 0.024 0.000 1.169 208 A CA 1.277 53.308 52.037 -0.011 0.000 0.635 208 A CB -0.522 18.563 19.000 0.142 0.000 0.810 208 A HN 0.541 nan 8.150 nan 0.000 0.446 209 Q N -0.506 119.307 119.800 0.021 0.000 2.119 209 Q HA -0.121 4.235 4.340 0.026 0.000 0.201 209 Q C 1.935 177.944 176.000 0.015 0.000 0.972 209 Q CA 1.503 57.314 55.803 0.014 0.000 0.847 209 Q CB -0.112 28.638 28.738 0.020 0.000 0.903 209 Q HN 0.653 nan 8.270 nan 0.000 0.433 210 K N -0.170 120.240 120.400 0.017 0.000 2.155 210 K HA 0.048 4.384 4.320 0.026 0.000 0.203 210 K C 0.387 177.008 176.600 0.035 0.000 1.052 210 K CA 0.882 57.181 56.287 0.019 0.000 0.948 210 K CB 0.412 32.919 32.500 0.012 0.000 0.728 210 K HN -0.029 nan 8.250 nan 0.000 0.448 211 A N 2.220 125.076 122.820 0.060 0.000 2.815 211 A HA 0.358 4.694 4.320 0.026 0.000 0.318 211 A C -2.754 174.932 177.584 0.170 0.000 1.186 211 A CA -1.477 50.630 52.037 0.116 0.000 0.754 211 A CB 0.491 19.568 19.000 0.129 0.000 1.151 211 A HN -0.105 nan 8.150 nan 0.000 0.452 212 P HA 0.108 nan 4.420 nan 0.000 0.272 212 P C 1.242 178.548 177.300 0.010 0.000 1.240 212 P CA -0.527 62.590 63.100 0.030 0.000 0.791 212 P CB 0.710 32.406 31.700 -0.007 0.000 0.978 213 L N 2.050 123.164 121.223 -0.181 0.000 2.129 213 L HA -0.221 4.134 4.340 0.026 0.000 0.212 213 L C 2.084 178.889 176.870 -0.108 0.000 1.087 213 L CA 2.410 57.002 54.840 -0.414 0.000 0.757 213 L CB -1.552 40.275 42.059 -0.386 0.000 0.896 213 L HN 0.435 nan 8.230 nan 0.000 0.434 214 S N -2.303 113.394 115.700 -0.005 0.000 2.419 214 S HA -0.193 4.293 4.470 0.026 0.000 0.233 214 S C 1.939 176.618 174.600 0.131 0.000 1.016 214 S CA 1.289 59.524 58.200 0.057 0.000 0.974 214 S CB -1.364 61.856 63.200 0.033 0.000 0.786 214 S HN 0.680 nan 8.310 nan 0.000 0.492 215 T N -3.246 111.423 114.554 0.192 0.000 3.035 215 T HA -0.006 4.360 4.350 0.026 0.000 0.268 215 T C 1.092 175.981 174.700 0.315 0.000 1.109 215 T CA 0.442 62.675 62.100 0.222 0.000 1.119 215 T CB -0.635 68.353 68.868 0.200 0.000 0.900 215 T HN 0.560 nan 8.240 nan 0.000 0.503 216 W N 1.821 123.150 121.300 0.048 0.000 2.905 216 W HA 0.397 5.073 4.660 0.027 0.000 0.251 216 W C 0.478 177.031 176.519 0.058 0.000 1.305 216 W CA -1.274 56.108 57.345 0.061 0.000 1.465 216 W CB -0.649 28.865 29.460 0.091 0.000 1.122 216 W HN 0.218 nan 8.180 nan 0.000 0.659 217 D N 0.771 121.329 120.400 0.263 0.000 2.342 217 D HA 0.046 4.702 4.640 0.026 0.000 0.260 217 D C 1.018 177.385 176.300 0.111 0.000 1.278 217 D CA 0.208 54.305 54.000 0.162 0.000 0.910 217 D CB 1.038 41.903 40.800 0.108 0.000 1.079 217 D HN 0.046 nan 8.370 nan 0.000 0.496 218 V N 1.467 121.442 119.914 0.102 0.000 3.421 218 V HA 0.085 4.221 4.120 0.026 0.000 0.316 218 V C 1.682 177.807 176.094 0.052 0.000 1.347 218 V CA -0.001 62.339 62.300 0.067 0.000 1.183 218 V CB -0.393 31.467 31.823 0.062 0.000 1.092 218 V HN 0.385 nan 8.190 nan 0.000 0.433 219 T N 2.030 116.611 114.554 0.044 0.000 2.685 219 T HA -0.243 4.123 4.350 0.026 0.000 0.268 219 T C 2.037 176.756 174.700 0.033 0.000 1.034 219 T CA 2.515 64.633 62.100 0.030 0.000 1.149 219 T CB -0.373 68.499 68.868 0.007 0.000 0.860 219 T HN 0.853 nan 8.240 nan 0.000 0.449 220 A N 0.917 123.754 122.820 0.028 0.000 2.121 220 A HA -0.024 4.311 4.320 0.026 0.000 0.218 220 A C 2.202 179.801 177.584 0.024 0.000 1.154 220 A CA 0.998 53.049 52.037 0.023 0.000 0.679 220 A CB -0.265 18.746 19.000 0.018 0.000 0.795 220 A HN 0.448 nan 8.150 nan 0.000 0.458 221 R N -0.974 119.542 120.500 0.027 0.000 2.397 221 R HA 0.335 4.691 4.340 0.026 0.000 0.241 221 R C 1.227 177.547 176.300 0.033 0.000 0.914 221 R CA -0.163 55.951 56.100 0.022 0.000 1.071 221 R CB -0.075 30.232 30.300 0.011 0.000 1.116 221 R HN 0.427 nan 8.270 nan 0.000 0.524 222 L N 0.036 121.287 121.223 0.046 0.000 2.081 222 L HA -0.139 4.217 4.340 0.026 0.000 0.212 222 L C 2.353 179.260 176.870 0.062 0.000 1.080 222 L CA 1.594 56.470 54.840 0.061 0.000 0.754 222 L CB -0.690 41.413 42.059 0.074 0.000 0.893 222 L HN 0.343 nan 8.230 nan 0.000 0.433 223 G N -0.303 108.530 108.800 0.055 0.000 2.516 223 G HA2 -0.235 3.741 3.960 0.026 0.000 0.221 223 G HA3 -0.235 3.741 3.960 0.026 0.000 0.221 223 G C 1.340 176.266 174.900 0.044 0.000 1.107 223 G CA 0.577 45.708 45.100 0.053 0.000 0.747 223 G HN 0.507 nan 8.290 nan 0.000 0.567 224 E N -0.415 119.807 120.200 0.036 0.000 2.371 224 E HA 0.112 4.478 4.350 0.026 0.000 0.194 224 E C 0.465 177.087 176.600 0.037 0.000 1.012 224 E CA -0.270 56.146 56.400 0.028 0.000 0.860 224 E CB 0.238 29.945 29.700 0.012 0.000 0.811 224 E HN 0.415 nan 8.360 nan 0.000 0.502 225 I N 2.110 122.710 120.570 0.051 0.000 2.505 225 I HA -0.036 4.150 4.170 0.026 0.000 0.287 225 I C 1.110 177.270 176.117 0.071 0.000 1.104 225 I CA 0.476 61.816 61.300 0.066 0.000 1.387 225 I CB 0.693 38.742 38.000 0.083 0.000 1.404 225 I HN -0.079 nan 8.210 nan 0.000 0.528 226 K N 4.809 125.251 120.400 0.070 0.000 2.354 226 K HA 0.266 4.602 4.320 0.026 0.000 0.194 226 K C 0.716 177.368 176.600 0.087 0.000 1.038 226 K CA -0.162 56.167 56.287 0.070 0.000 1.052 226 K CB 0.577 33.110 32.500 0.054 0.000 0.861 226 K HN 0.723 nan 8.250 nan 0.000 0.535 227 A N 2.268 125.153 122.820 0.108 0.000 2.511 227 A HA 0.023 4.359 4.320 0.026 0.000 0.242 227 A C -0.347 177.332 177.584 0.159 0.000 1.069 227 A CA 0.153 52.272 52.037 0.137 0.000 0.763 227 A CB 0.015 19.114 19.000 0.165 0.000 1.001 227 A HN 0.166 nan 8.150 nan 0.000 0.498 228 K N 1.683 122.184 120.400 0.169 0.000 2.451 228 K HA 0.232 4.568 4.320 0.026 0.000 0.280 228 K C -0.302 176.546 176.600 0.413 0.000 1.020 228 K CA 0.722 57.152 56.287 0.238 0.000 1.008 228 K CB 0.314 32.907 32.500 0.157 0.000 0.917 228 K HN 0.687 nan 8.250 nan 0.000 0.478 229 T N 3.119 117.882 114.554 0.349 0.000 2.861 229 T HA 0.374 4.739 4.350 0.026 0.000 0.287 229 T C -1.372 173.374 174.700 0.076 0.000 1.003 229 T CA -0.588 61.651 62.100 0.233 0.000 0.977 229 T CB 0.619 69.583 68.868 0.161 0.000 0.996 229 T HN 0.287 nan 8.240 nan 0.000 0.448 230 F N 4.216 123.927 119.950 -0.398 0.000 2.460 230 F HA 0.653 5.196 4.527 0.025 0.000 0.341 230 F C -1.274 174.380 175.800 -0.243 0.000 1.130 230 F CA -2.196 55.433 58.000 -0.618 0.000 0.962 230 F CB 0.344 38.484 39.000 -1.435 0.000 1.171 230 F HN 0.416 nan 8.300 nan 0.000 0.436 231 I N 4.977 125.492 120.570 -0.091 0.000 2.354 231 I HA 0.398 4.584 4.170 0.026 0.000 0.292 231 I C 0.131 176.139 176.117 -0.181 0.000 0.989 231 I CA -0.483 60.781 61.300 -0.060 0.000 1.188 231 I CB 1.937 40.030 38.000 0.155 0.000 1.342 231 I HN 0.579 nan 8.210 nan 0.000 0.457 232 T N 5.231 119.711 114.554 -0.123 0.000 2.907 232 T HA 0.541 4.907 4.350 0.026 0.000 0.292 232 T C -1.761 173.074 174.700 0.225 0.000 1.043 232 T CA -0.366 61.746 62.100 0.020 0.000 1.003 232 T CB 1.588 70.460 68.868 0.007 0.000 1.084 232 T HN 0.543 nan 8.240 nan 0.000 0.483 233 W N 1.949 123.343 121.300 0.156 0.000 3.256 233 W HA 0.539 5.243 4.660 0.073 0.000 0.324 233 W C -0.092 176.560 176.519 0.222 0.000 1.196 233 W CA -1.009 56.426 57.345 0.151 0.000 1.206 233 W CB 1.837 31.357 29.460 0.100 0.000 1.385 233 W HN 1.048 nan 8.180 nan 0.000 0.522 234 G N 2.878 111.880 108.800 0.336 0.000 2.370 234 G HA2 0.155 4.131 3.960 0.026 0.000 0.272 234 G HA3 0.155 4.131 3.960 0.026 0.000 0.272 234 G C 0.740 175.847 174.900 0.346 0.000 1.208 234 G CA -0.354 44.923 45.100 0.294 0.000 0.856 234 G HN 0.679 nan 8.290 nan 0.000 0.500 235 R N 1.360 121.980 120.500 0.199 0.000 2.127 235 R HA -0.092 4.264 4.340 0.026 0.000 0.238 235 R C 0.332 176.716 176.300 0.139 0.000 1.134 235 R CA 1.560 57.731 56.100 0.120 0.000 0.975 235 R CB 0.118 30.426 30.300 0.013 0.000 0.865 235 R HN 0.588 nan 8.270 nan 0.000 0.447 236 D N 0.740 121.238 120.400 0.162 0.000 2.615 236 D HA -0.000 4.656 4.640 0.026 0.000 0.236 236 D C -0.673 175.783 176.300 0.260 0.000 1.233 236 D CA -0.072 54.050 54.000 0.204 0.000 0.829 236 D CB 0.179 41.138 40.800 0.265 0.000 1.024 236 D HN 0.160 nan 8.370 nan 0.000 0.490 237 D N 1.165 121.752 120.400 0.311 0.000 2.339 237 D HA 0.047 4.703 4.640 0.026 0.000 0.256 237 D C 0.794 177.285 176.300 0.317 0.000 1.214 237 D CA -0.089 54.142 54.000 0.384 0.000 0.877 237 D CB 0.676 41.796 40.800 0.533 0.000 1.111 237 D HN -0.002 nan 8.370 nan 0.000 0.478 238 R N 2.956 123.627 120.500 0.285 0.000 2.388 238 R HA 0.153 4.509 4.340 0.026 0.000 0.247 238 R C 0.689 176.907 176.300 -0.136 0.000 0.931 238 R CA 0.006 56.140 56.100 0.056 0.000 1.082 238 R CB 0.402 30.667 30.300 -0.059 0.000 1.135 238 R HN 0.430 nan 8.270 nan 0.000 0.525 239 F N -0.928 118.998 119.950 -0.041 0.000 2.557 239 F HA 0.185 4.726 4.527 0.024 0.000 0.278 239 F C 0.556 176.345 175.800 -0.018 0.000 1.051 239 F CA -0.181 57.738 58.000 -0.135 0.000 1.357 239 F CB 0.913 39.673 39.000 -0.400 0.000 1.104 239 F HN -0.317 nan 8.300 nan 0.000 0.654 240 V N 1.932 122.040 119.914 0.323 0.000 2.638 240 V HA 0.353 4.489 4.120 0.026 0.000 0.306 240 V C -2.520 173.889 176.094 0.525 0.000 1.052 240 V CA -2.138 60.401 62.300 0.397 0.000 0.885 240 V CB 1.831 33.933 31.823 0.464 0.000 0.999 240 V HN -0.173 nan 8.190 nan 0.000 0.424 241 P HA 0.145 nan 4.420 nan 0.000 0.276 241 P C 0.728 177.940 177.300 -0.146 0.000 1.235 241 P CA -0.228 62.891 63.100 0.032 0.000 0.772 241 P CB 1.611 33.177 31.700 -0.224 0.000 0.871 242 L N 4.249 125.326 121.223 -0.243 0.000 2.089 242 L HA -0.219 4.137 4.340 0.026 0.000 0.213 242 L C 1.862 178.326 176.870 -0.677 0.000 1.079 242 L CA 2.260 56.669 54.840 -0.718 0.000 0.758 242 L CB -1.226 40.651 42.059 -0.303 0.000 0.891 242 L HN 0.446 nan 8.230 nan 0.000 0.433 243 D N -2.510 117.717 120.400 -0.289 0.000 2.310 243 D HA -0.256 4.400 4.640 0.026 0.000 0.212 243 D C 1.680 177.953 176.300 -0.044 0.000 0.965 243 D CA 1.343 55.290 54.000 -0.089 0.000 0.879 243 D CB -0.695 40.226 40.800 0.201 0.000 0.921 243 D HN 0.645 nan 8.370 nan 0.000 0.510 244 H N 0.297 119.191 119.070 -0.293 0.000 2.491 244 H HA 0.038 4.606 4.556 0.021 0.000 0.290 244 H C 2.327 177.475 175.328 -0.299 0.000 1.050 244 H CA 0.482 56.431 56.048 -0.164 0.000 1.309 244 H CB 0.153 29.985 29.762 0.116 0.000 1.392 244 H HN 0.302 nan 8.280 nan 0.000 0.554 245 G N 0.968 109.299 108.800 -0.782 0.000 2.440 245 G HA2 -0.225 3.751 3.960 0.026 0.000 0.218 245 G HA3 -0.225 3.751 3.960 0.026 0.000 0.218 245 G C 1.608 176.469 174.900 -0.066 0.000 1.154 245 G CA 0.582 45.458 45.100 -0.375 0.000 0.767 245 G HN 0.239 nan 8.290 nan 0.000 0.552 246 L N -0.038 121.155 121.223 -0.051 0.000 2.072 246 L HA 0.030 4.386 4.340 0.026 0.000 0.205 246 L C 2.738 179.765 176.870 0.261 0.000 1.079 246 L CA 1.341 56.249 54.840 0.114 0.000 0.752 246 L CB -0.396 41.786 42.059 0.206 0.000 0.906 246 L HN 0.197 nan 8.230 nan 0.000 0.436 247 K N 0.915 121.441 120.400 0.210 0.000 2.044 247 K HA -0.214 4.121 4.320 0.026 0.000 0.210 247 K C 2.133 178.847 176.600 0.191 0.000 1.049 247 K CA 1.586 57.994 56.287 0.203 0.000 0.927 247 K CB -0.154 32.407 32.500 0.102 0.000 0.713 247 K HN 0.195 nan 8.250 nan 0.000 0.443 248 L N 0.554 121.872 121.223 0.159 0.000 2.056 248 L HA -0.176 4.179 4.340 0.026 0.000 0.207 248 L C 2.468 179.409 176.870 0.118 0.000 1.078 248 L CA 0.557 55.488 54.840 0.151 0.000 0.749 248 L CB -0.408 41.767 42.059 0.193 0.000 0.901 248 L HN 0.245 nan 8.230 nan 0.000 0.433 249 L N -1.228 120.034 121.223 0.064 0.000 2.131 249 L HA -0.165 4.191 4.340 0.026 0.000 0.210 249 L C 1.959 178.757 176.870 -0.119 0.000 1.092 249 L CA 1.760 56.560 54.840 -0.067 0.000 0.759 249 L CB -0.421 41.520 42.059 -0.197 0.000 0.903 249 L HN 0.192 nan 8.230 nan 0.000 0.435 250 W N -0.850 120.477 121.300 0.044 0.000 2.658 250 W HA 0.011 4.670 4.660 -0.002 0.000 0.263 250 W C 2.178 178.720 176.519 0.037 0.000 1.274 250 W CA 0.346 57.712 57.345 0.036 0.000 1.343 250 W CB 0.002 29.479 29.460 0.028 0.000 1.106 250 W HN 0.157 nan 8.180 nan 0.000 0.615 251 N N -0.369 118.474 118.700 0.240 0.000 2.348 251 N HA 0.156 4.912 4.740 0.026 0.000 0.183 251 N C 0.059 175.642 175.510 0.121 0.000 1.094 251 N CA 0.393 53.544 53.050 0.167 0.000 0.885 251 N CB 0.639 39.208 38.487 0.137 0.000 1.065 251 N HN 0.023 nan 8.380 nan 0.000 0.472 252 I N 1.209 121.846 120.570 0.111 0.000 2.365 252 I HA 0.002 4.188 4.170 0.026 0.000 0.291 252 I C 1.450 177.616 176.117 0.081 0.000 1.004 252 I CA -0.253 61.103 61.300 0.094 0.000 1.311 252 I CB 1.753 39.813 38.000 0.100 0.000 1.401 252 I HN -0.077 nan 8.210 nan 0.000 0.491 253 D N 3.700 124.146 120.400 0.077 0.000 2.103 253 D HA -0.235 4.421 4.640 0.026 0.000 0.190 253 D C 0.618 176.953 176.300 0.059 0.000 0.997 253 D CA 1.633 55.673 54.000 0.066 0.000 0.833 253 D CB 0.241 41.078 40.800 0.062 0.000 0.961 253 D HN 0.467 nan 8.370 nan 0.000 0.447 254 D N -0.332 120.111 120.400 0.072 0.000 2.458 254 D HA 0.533 5.189 4.640 0.026 0.000 0.258 254 D C -1.441 174.920 176.300 0.101 0.000 1.134 254 D CA -0.388 53.658 54.000 0.077 0.000 0.915 254 D CB 0.646 41.496 40.800 0.084 0.000 1.028 254 D HN 0.227 nan 8.370 nan 0.000 0.508 255 A N 3.109 125.972 122.820 0.071 0.000 2.469 255 A HA 0.915 5.251 4.320 0.026 0.000 0.299 255 A C -0.574 177.042 177.584 0.053 0.000 1.098 255 A CA -0.856 51.229 52.037 0.080 0.000 0.737 255 A CB 1.946 20.985 19.000 0.066 0.000 1.312 255 A HN 0.470 nan 8.150 nan 0.000 0.414 256 R N 0.528 121.081 120.500 0.088 0.000 2.836 256 R HA 0.803 5.159 4.340 0.026 0.000 0.269 256 R C -2.323 174.076 176.300 0.166 0.000 1.010 256 R CA -0.734 55.416 56.100 0.084 0.000 0.930 256 R CB 1.113 31.449 30.300 0.059 0.000 1.218 256 R HN 0.939 nan 8.270 nan 0.000 0.473 257 L N 0.662 121.959 121.223 0.124 0.000 2.385 257 L HA 0.524 4.880 4.340 0.026 0.000 0.273 257 L C -1.584 175.364 176.870 0.131 0.000 0.990 257 L CA -0.465 54.444 54.840 0.116 0.000 0.821 257 L CB 1.816 43.893 42.059 0.029 0.000 1.279 257 L HN 0.860 nan 8.230 nan 0.000 0.412 258 H N 3.285 122.363 119.070 0.013 0.000 2.547 258 H HA 0.770 5.344 4.556 0.030 0.000 0.342 258 H C -1.562 173.637 175.328 -0.215 0.000 1.048 258 H CA -0.535 55.444 56.048 -0.114 0.000 1.204 258 H CB 1.686 31.388 29.762 -0.100 0.000 1.493 258 H HN 0.479 nan 8.280 nan 0.000 0.511 259 V N 6.371 126.034 119.914 -0.418 0.000 2.448 259 V HA 0.290 4.426 4.120 0.026 0.000 0.295 259 V C -0.663 175.220 176.094 -0.351 0.000 1.025 259 V CA -0.684 61.496 62.300 -0.200 0.000 0.859 259 V CB 1.000 32.772 31.823 -0.084 0.000 0.988 259 V HN 0.615 nan 8.190 nan 0.000 0.431 260 F N 2.051 121.974 119.950 -0.045 0.000 2.408 260 F HA 0.461 5.003 4.527 0.026 0.000 0.344 260 F C 1.040 176.706 175.800 -0.224 0.000 1.112 260 F CA -0.012 57.873 58.000 -0.193 0.000 1.096 260 F CB 1.632 40.365 39.000 -0.444 0.000 1.129 260 F HN 0.469 nan 8.300 nan 0.000 0.486 261 S N 2.315 117.991 115.700 -0.040 0.000 2.579 261 S HA 0.169 4.654 4.470 0.026 0.000 0.275 261 S C 0.119 174.642 174.600 -0.128 0.000 1.345 261 S CA -0.449 57.705 58.200 -0.076 0.000 1.031 261 S CB 0.160 63.337 63.200 -0.038 0.000 0.892 261 S HN 0.682 nan 8.310 nan 0.000 0.529 262 K N 0.304 120.491 120.400 -0.355 0.000 3.451 262 K HA -0.188 4.148 4.320 0.026 0.000 0.273 262 K C -0.844 175.617 176.600 -0.232 0.000 0.944 262 K CA 0.511 56.314 56.287 -0.806 0.000 0.734 262 K CB -1.975 30.306 32.500 -0.365 0.000 1.437 262 K HN 0.518 nan 8.250 nan 0.000 0.454 263 C N 0.105 119.325 119.300 -0.132 0.000 2.716 263 C HA 0.597 5.073 4.460 0.026 0.000 0.366 263 C C 1.130 176.240 174.990 0.200 0.000 1.073 263 C CA -0.048 59.061 59.018 0.151 0.000 1.260 263 C CB 0.653 28.375 27.740 -0.029 0.000 1.755 263 C HN 0.697 nan 8.230 nan 0.000 0.475 264 G N 2.528 111.494 108.800 0.276 0.000 2.486 264 G HA2 0.187 4.163 3.960 0.026 0.000 0.272 264 G HA3 0.187 4.163 3.960 0.026 0.000 0.272 264 G C 0.780 175.787 174.900 0.178 0.000 1.426 264 G CA 0.647 45.896 45.100 0.249 0.000 1.058 264 G HN 1.060 nan 8.290 nan 0.000 0.531 265 H N -1.124 117.981 119.070 0.059 0.000 2.353 265 H HA -0.092 4.478 4.556 0.023 0.000 0.298 265 H C 0.485 175.780 175.328 -0.056 0.000 1.103 265 H CA 1.351 57.377 56.048 -0.036 0.000 1.293 265 H CB 0.002 29.677 29.762 -0.146 0.000 1.372 265 H HN 0.312 nan 8.280 nan 0.000 0.501 266 W N 1.000 122.147 121.300 -0.256 0.000 2.072 266 W HA 0.438 5.114 4.660 0.028 0.000 0.413 266 W C 1.083 177.412 176.519 -0.316 0.000 0.865 266 W CA -0.155 56.943 57.345 -0.412 0.000 1.579 266 W CB -1.116 28.126 29.460 -0.363 0.000 1.720 266 W HN 0.364 nan 8.180 nan 0.000 0.301 267 A N 2.328 125.015 122.820 -0.222 0.000 1.969 267 A HA -0.225 4.111 4.320 0.026 0.000 0.218 267 A C 2.143 179.398 177.584 -0.548 0.000 1.169 267 A CA 1.516 53.343 52.037 -0.349 0.000 0.635 267 A CB -0.194 18.632 19.000 -0.290 0.000 0.810 267 A HN 0.488 nan 8.150 nan 0.000 0.445 268 Q N -1.868 117.451 119.800 -0.802 0.000 2.369 268 Q HA -0.173 4.183 4.340 0.026 0.000 0.206 268 Q C 1.681 177.348 176.000 -0.555 0.000 0.963 268 Q CA 1.515 56.603 55.803 -1.191 0.000 0.894 268 Q CB -0.468 27.497 28.738 -1.289 0.000 0.965 268 Q HN 0.821 nan 8.270 nan 0.000 0.475 269 W N 1.208 122.183 121.300 -0.541 0.000 2.850 269 W HA 0.208 4.882 4.660 0.024 0.000 0.260 269 W C 2.066 178.429 176.519 -0.259 0.000 1.129 269 W CA 0.717 57.795 57.345 -0.446 0.000 1.587 269 W CB 0.518 29.670 29.460 -0.513 0.000 1.041 269 W HN 0.194 nan 8.180 nan 0.000 0.614 270 E N -1.272 119.010 120.200 0.136 0.000 2.208 270 E HA -0.158 4.208 4.350 0.026 0.000 0.193 270 E C 0.533 176.996 176.600 -0.229 0.000 0.988 270 E CA 0.983 57.421 56.400 0.064 0.000 0.828 270 E CB -0.097 29.788 29.700 0.308 0.000 0.763 270 E HN 0.227 nan 8.360 nan 0.000 0.478 271 H N -1.363 117.540 119.070 -0.279 0.000 2.674 271 H HA 0.295 4.869 4.556 0.030 0.000 0.235 271 H C 0.669 175.852 175.328 -0.242 0.000 1.330 271 H CA 0.283 56.153 56.048 -0.297 0.000 1.052 271 H CB 1.124 30.562 29.762 -0.541 0.000 1.954 271 H HN 0.167 nan 8.280 nan 0.000 0.566 272 A N 0.656 123.359 122.820 -0.195 0.000 1.892 272 A HA -0.210 4.125 4.320 0.026 0.000 0.218 272 A C 1.920 179.523 177.584 0.032 0.000 1.188 272 A CA 1.825 53.783 52.037 -0.132 0.000 0.631 272 A CB -0.013 18.812 19.000 -0.291 0.000 0.822 272 A HN 0.301 nan 8.150 nan 0.000 0.447 273 D N -0.942 119.453 120.400 -0.009 0.000 2.097 273 D HA -0.141 4.515 4.640 0.026 0.000 0.195 273 D C 1.943 178.310 176.300 0.111 0.000 0.989 273 D CA 1.567 55.590 54.000 0.038 0.000 0.827 273 D CB -0.383 40.419 40.800 0.003 0.000 0.966 273 D HN 0.739 nan 8.370 nan 0.000 0.456 274 E N -0.516 119.787 120.200 0.172 0.000 2.072 274 E HA -0.157 4.209 4.350 0.026 0.000 0.191 274 E C 2.036 178.816 176.600 0.301 0.000 0.985 274 E CA 0.346 56.902 56.400 0.261 0.000 0.801 274 E CB -0.175 29.792 29.700 0.444 0.000 0.750 274 E HN 0.162 nan 8.360 nan 0.000 0.452 275 F N 2.146 122.194 119.950 0.163 0.000 2.043 275 F HA -0.297 4.245 4.527 0.024 0.000 0.297 275 F C 1.963 177.867 175.800 0.174 0.000 1.121 275 F CA 2.024 60.127 58.000 0.172 0.000 1.199 275 F CB -0.370 38.620 39.000 -0.018 0.000 0.968 275 F HN 0.056 nan 8.300 nan 0.000 0.478 276 N N 0.664 119.567 118.700 0.339 0.000 2.036 276 N HA -0.209 4.547 4.740 0.026 0.000 0.195 276 N C 1.984 177.452 175.510 -0.070 0.000 1.037 276 N CA 1.824 54.985 53.050 0.184 0.000 0.855 276 N CB -0.633 37.974 38.487 0.200 0.000 1.033 276 N HN 0.379 nan 8.380 nan 0.000 0.423 277 R N 0.454 120.947 120.500 -0.011 0.000 2.081 277 R HA -0.001 4.355 4.340 0.026 0.000 0.235 277 R C 2.377 178.634 176.300 -0.072 0.000 1.131 277 R CA 0.840 56.913 56.100 -0.045 0.000 0.960 277 R CB -0.423 29.878 30.300 0.002 0.000 0.856 277 R HN 0.227 nan 8.270 nan 0.000 0.436 278 L N -0.064 121.126 121.223 -0.054 0.000 2.027 278 L HA -0.158 4.198 4.340 0.026 0.000 0.206 278 L C 2.378 179.219 176.870 -0.048 0.000 1.074 278 L CA 0.974 55.776 54.840 -0.064 0.000 0.745 278 L CB -0.355 41.691 42.059 -0.022 0.000 0.898 278 L HN 0.021 nan 8.230 nan 0.000 0.433 279 V N -0.121 119.745 119.914 -0.079 0.000 2.379 279 V HA -0.242 3.894 4.120 0.026 0.000 0.245 279 V C 2.285 178.290 176.094 -0.148 0.000 1.044 279 V CA 1.567 63.848 62.300 -0.032 0.000 1.036 279 V CB -0.236 31.496 31.823 -0.152 0.000 0.664 279 V HN 0.293 nan 8.190 nan 0.000 0.453 280 I N 0.621 120.972 120.570 -0.364 0.000 2.226 280 I HA -0.275 3.911 4.170 0.026 0.000 0.245 280 I C 2.338 178.338 176.117 -0.194 0.000 1.100 280 I CA 2.178 63.250 61.300 -0.381 0.000 1.374 280 I CB -0.375 37.388 38.000 -0.395 0.000 1.057 280 I HN 0.401 nan 8.210 nan 0.000 0.413 281 D N 0.605 120.934 120.400 -0.119 0.000 2.117 281 D HA -0.282 4.374 4.640 0.026 0.000 0.197 281 D C 2.088 178.350 176.300 -0.064 0.000 0.987 281 D CA 1.276 55.255 54.000 -0.034 0.000 0.829 281 D CB -0.140 40.667 40.800 0.013 0.000 0.961 281 D HN 0.280 nan 8.370 nan 0.000 0.460 282 F N 0.794 120.589 119.950 -0.258 0.000 2.095 282 F HA -0.102 4.443 4.527 0.030 0.000 0.298 282 F C 1.892 177.543 175.800 -0.249 0.000 1.104 282 F CA 1.341 59.165 58.000 -0.293 0.000 1.232 282 F CB -0.357 38.387 39.000 -0.427 0.000 0.987 282 F HN 0.004 nan 8.300 nan 0.000 0.475 283 L N -0.037 120.972 121.223 -0.358 0.000 2.046 283 L HA -0.213 4.142 4.340 0.026 0.000 0.208 283 L C 2.687 179.326 176.870 -0.385 0.000 1.077 283 L CA 1.578 56.101 54.840 -0.528 0.000 0.747 283 L CB -0.609 41.108 42.059 -0.570 0.000 0.896 283 L HN 0.114 nan 8.230 nan 0.000 0.432 284 R N -1.179 119.113 120.500 -0.347 0.000 2.073 284 R HA -0.091 4.265 4.340 0.026 0.000 0.229 284 R C 1.761 177.720 176.300 -0.568 0.000 1.120 284 R CA 1.371 57.174 56.100 -0.495 0.000 0.967 284 R CB -0.115 29.695 30.300 -0.816 0.000 0.862 284 R HN 0.506 nan 8.270 nan 0.000 0.436 285 H N -1.247 117.718 119.070 -0.175 0.000 3.058 285 H HA 0.351 4.922 4.556 0.026 0.000 0.258 285 H C 0.398 175.613 175.328 -0.189 0.000 1.015 285 H CA -0.041 55.916 56.048 -0.151 0.000 1.210 285 H CB 0.613 30.308 29.762 -0.112 0.000 1.481 285 H HN 0.144 nan 8.280 nan 0.000 0.492 286 A N 0.000 122.683 122.820 -0.228 0.000 2.254 286 A HA 0.000 4.336 4.320 0.026 0.000 0.244 286 A CA 0.000 51.885 52.037 -0.253 0.000 0.836 286 A CB 0.000 18.709 19.000 -0.485 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486