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 2j78_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVKKFPEGF LWGVATASYQ IEGSPLADGA GMSIWHTFSH TPGNVKNGDT DATA SEQUENCE GDVACDHYNR WKEDIEIIEK LGVKAYRFSI SWPRILPEGT GRVNQKGLDF DATA SEQUENCE YNRIIDTLLE KGITPFVTIY HWDLPFALQL KGGWANREIA DWFAEYSRVL DATA SEQUENCE FENFGDRVKN WITLNEPWVV AIVGHLYGVH APGMRDIYVA FRAVHNLLRA DATA SEQUENCE HARAVKVFRE TVKDGKIGIV FNNGYFEPAS EKEEDIRAVR FMHQFNNYPL DATA SEQUENCE FLNPIYRGDY PELVLEFARE YLPENYKDDM SEIQEKIDFV GLNYYSGHLV DATA SEQUENCE KFDPDAXAKV SFVERDLPKT AMGWEIVPEG IYWILKKVKE EYNPPEVYIT DATA SEQUENCE ENGAAFDDVV SEDGRVHDQN RIDYLKAHIG QAWKAIQEGV PLKGYFVWSL DATA SEQUENCE LDNFEWAEGY SKRFGIVYVD YSTQKRIVKD SGYWYSNVVK NNGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 N N 2.118 120.772 118.700 -0.075 0.000 2.205 2 N HA 0.125 4.845 4.740 -0.034 0.000 0.201 2 N C 0.308 175.688 175.510 -0.217 0.000 1.128 2 N CA 0.225 53.198 53.050 -0.129 0.000 0.867 2 N CB -0.195 38.235 38.487 -0.094 0.000 0.996 2 N HN 0.413 nan 8.380 nan 0.000 0.503 3 V N -0.414 119.387 119.914 -0.188 0.000 2.614 3 V HA 0.371 4.470 4.120 -0.034 0.000 0.291 3 V C -0.226 175.623 176.094 -0.409 0.000 1.049 3 V CA -0.534 61.630 62.300 -0.227 0.000 1.038 3 V CB 0.472 32.219 31.823 -0.128 0.000 0.980 3 V HN 0.075 nan 8.190 nan 0.000 0.481 4 K N 3.846 123.922 120.400 -0.541 0.000 2.540 4 K HA 0.343 4.642 4.320 -0.034 0.000 0.218 4 K C -0.696 175.649 176.600 -0.425 0.000 1.017 4 K CA -0.451 55.176 56.287 -1.100 0.000 1.029 4 K CB 1.480 33.008 32.500 -1.621 0.000 1.348 4 K HN 0.641 nan 8.250 nan 0.000 0.508 5 K N 3.113 123.487 120.400 -0.044 0.000 2.201 5 K HA 0.357 4.657 4.320 -0.034 0.000 0.278 5 K C -0.671 176.136 176.600 0.346 0.000 1.027 5 K CA -0.427 55.979 56.287 0.199 0.000 0.909 5 K CB 0.196 32.781 32.500 0.142 0.000 1.062 5 K HN 0.334 nan 8.250 nan 0.000 0.465 6 F N 3.710 123.764 119.950 0.173 0.000 2.375 6 F HA 0.365 4.866 4.527 -0.043 0.000 0.313 6 F C -1.301 174.518 175.800 0.032 0.000 1.176 6 F CA -2.006 56.005 58.000 0.020 0.000 1.142 6 F CB 0.640 39.443 39.000 -0.329 0.000 1.275 6 F HN 0.488 nan 8.300 nan 0.000 0.544 7 P HA 0.124 nan 4.420 nan 0.000 0.269 7 P C -0.673 176.748 177.300 0.202 0.000 1.217 7 P CA -0.050 63.128 63.100 0.131 0.000 0.783 7 P CB 0.184 31.958 31.700 0.124 0.000 0.898 8 E N 0.799 121.087 120.200 0.146 0.000 2.414 8 E HA 0.371 4.700 4.350 -0.034 0.000 0.263 8 E C 1.325 178.017 176.600 0.154 0.000 1.000 8 E CA 0.088 56.574 56.400 0.143 0.000 0.914 8 E CB -1.066 nan 29.700 nan 0.000 0.948 8 E HN 0.902 nan 8.360 nan 0.000 0.444 9 G N 1.192 110.089 108.800 0.162 0.000 2.162 9 G HA2 -0.217 3.723 3.960 -0.034 0.000 0.260 9 G HA3 -0.217 3.723 3.960 -0.034 0.000 0.260 9 G C 0.211 175.186 174.900 0.125 0.000 0.976 9 G CA 0.154 45.333 45.100 0.130 0.000 0.655 9 G HN 1.177 nan 8.290 nan 0.000 0.533 10 F N 0.246 120.196 119.950 -0.001 0.000 2.563 10 F HA 0.506 5.015 4.527 -0.030 0.000 0.363 10 F C 0.557 176.186 175.800 -0.284 0.000 1.123 10 F CA -0.529 57.384 58.000 -0.145 0.000 1.307 10 F CB 0.562 39.474 39.000 -0.146 0.000 1.115 10 F HN 0.079 nan 8.300 nan 0.000 0.592 11 L N 7.410 128.066 121.223 -0.944 0.000 2.262 11 L HA 0.327 4.647 4.340 -0.034 0.000 0.288 11 L C -1.654 174.687 176.870 -0.882 0.000 1.035 11 L CA -0.380 54.077 54.840 -0.638 0.000 0.820 11 L CB 0.323 42.141 42.059 -0.403 0.000 1.204 11 L HN 0.549 nan 8.230 nan 0.000 0.424 12 W N 4.708 125.833 121.300 -0.292 0.000 2.335 12 W HA 0.700 5.344 4.660 -0.027 0.000 0.307 12 W C 0.629 176.966 176.519 -0.304 0.000 1.117 12 W CA -0.347 56.871 57.345 -0.212 0.000 1.228 12 W CB 1.682 31.032 29.460 -0.183 0.000 1.240 12 W HN 0.707 nan 8.180 nan 0.000 0.468 13 G N 0.973 109.637 108.800 -0.226 0.000 3.015 13 G HA2 0.769 4.709 3.960 -0.034 0.000 0.281 13 G HA3 0.769 4.709 3.960 -0.034 0.000 0.281 13 G C -1.263 173.761 174.900 0.205 0.000 1.386 13 G CA -0.918 44.018 45.100 -0.274 0.000 0.959 13 G HN 0.627 nan 8.290 nan 0.000 0.522 14 V N -3.484 116.652 119.914 0.370 0.000 3.040 14 V HA 0.975 5.074 4.120 -0.034 0.000 0.312 14 V C -0.161 176.214 176.094 0.468 0.000 1.115 14 V CA -0.848 61.665 62.300 0.355 0.000 0.998 14 V CB 1.297 33.258 31.823 0.230 0.000 1.042 14 V HN 1.789 nan 8.190 nan 0.000 0.433 15 A N 1.745 124.724 122.820 0.266 0.000 2.435 15 A HA 1.038 5.337 4.320 -0.034 0.000 0.304 15 A C -0.114 177.383 177.584 -0.144 0.000 1.064 15 A CA 0.007 52.160 52.037 0.193 0.000 0.727 15 A CB 1.934 21.143 19.000 0.349 0.000 1.284 15 A HN 1.914 nan 8.150 nan 0.000 0.415 16 T N -1.864 112.644 114.554 -0.076 0.000 2.696 16 T HA 0.908 5.238 4.350 -0.034 0.000 0.291 16 T C -0.415 174.280 174.700 -0.009 0.000 1.095 16 T CA -0.197 61.736 62.100 -0.279 0.000 1.026 16 T CB 1.518 70.320 68.868 -0.109 0.000 1.390 16 T HN 2.213 nan 8.240 nan 0.000 0.513 17 A N 0.369 123.155 122.820 -0.056 0.000 2.515 17 A HA 0.726 5.026 4.320 -0.034 0.000 0.298 17 A C 1.117 178.687 177.584 -0.024 0.000 1.059 17 A CA -0.125 51.794 52.037 -0.197 0.000 0.698 17 A CB 1.369 19.894 19.000 -0.792 0.000 1.289 17 A HN 1.422 nan 8.150 nan 0.000 0.404 18 S N 0.991 116.762 115.700 0.119 0.000 2.359 18 S HA -0.283 4.167 4.470 -0.034 0.000 0.222 18 S C 1.687 176.403 174.600 0.193 0.000 1.038 18 S CA 2.158 60.516 58.200 0.264 0.000 1.051 18 S CB -0.890 62.553 63.200 0.406 0.000 0.944 18 S HN 0.981 nan 8.310 nan 0.000 0.433 19 Y N 2.639 122.990 120.300 0.086 0.000 2.333 19 Y HA -0.041 4.489 4.550 -0.034 0.000 0.290 19 Y C 2.617 178.418 175.900 -0.164 0.000 1.144 19 Y CA 1.577 59.684 58.100 0.012 0.000 1.228 19 Y CB -0.432 38.095 38.460 0.112 0.000 0.985 19 Y HN 0.387 nan 8.280 nan 0.000 0.542 20 Q N -0.546 119.116 119.800 -0.230 0.000 2.245 20 Q HA -0.039 4.281 4.340 -0.034 0.000 0.201 20 Q C 1.953 177.874 176.000 -0.132 0.000 0.955 20 Q CA 1.703 57.333 55.803 -0.288 0.000 0.870 20 Q CB 0.080 28.608 28.738 -0.350 0.000 0.945 20 Q HN 0.749 nan 8.270 nan 0.000 0.461 21 I N -4.052 116.467 120.570 -0.086 0.000 4.244 21 I HA 0.146 4.296 4.170 -0.034 0.000 0.318 21 I C 1.474 177.644 176.117 0.088 0.000 1.282 21 I CA 0.076 61.375 61.300 -0.002 0.000 1.276 21 I CB 0.164 38.118 38.000 -0.077 0.000 1.183 21 I HN -0.112 nan 8.210 nan 0.000 0.431 22 E N 2.462 122.717 120.200 0.092 0.000 2.046 22 E HA 0.159 4.489 4.350 -0.034 0.000 0.190 22 E C 1.396 178.050 176.600 0.089 0.000 0.982 22 E CA 0.904 57.426 56.400 0.203 0.000 0.800 22 E CB -0.254 29.578 29.700 0.220 0.000 0.756 22 E HN 0.648 nan 8.360 nan 0.000 0.449 23 G N 0.630 109.387 108.800 -0.073 0.000 2.752 23 G HA2 -0.333 3.607 3.960 -0.034 0.000 0.234 23 G HA3 -0.333 3.607 3.960 -0.034 0.000 0.234 23 G C 0.113 174.918 174.900 -0.158 0.000 1.367 23 G CA -0.198 44.836 45.100 -0.110 0.000 0.879 23 G HN 0.283 nan 8.290 nan 0.000 0.563 24 S N -0.308 115.297 115.700 -0.158 0.000 3.550 24 S HA -0.161 4.289 4.470 -0.034 0.000 0.372 24 S C -0.447 173.945 174.600 -0.347 0.000 0.966 24 S CA 1.326 59.363 58.200 -0.272 0.000 1.229 24 S CB -0.724 62.221 63.200 -0.425 0.000 0.917 24 S HN 0.964 nan 8.310 nan 0.000 0.496 25 P HA -0.029 nan 4.420 nan 0.000 0.222 25 P C 0.806 177.998 177.300 -0.180 0.000 1.147 25 P CA 0.945 63.984 63.100 -0.103 0.000 0.790 25 P CB 0.047 31.805 31.700 0.097 0.000 0.780 26 L N -2.015 119.081 121.223 -0.213 0.000 2.959 26 L HA 0.364 4.684 4.340 -0.034 0.000 0.259 26 L C 0.973 177.739 176.870 -0.173 0.000 1.185 26 L CA -0.602 54.119 54.840 -0.198 0.000 0.998 26 L CB 0.031 41.967 42.059 -0.205 0.000 1.337 26 L HN -0.183 nan 8.230 nan 0.000 0.555 27 A N -0.144 122.524 122.820 -0.254 0.000 2.407 27 A HA 0.205 4.505 4.320 -0.034 0.000 0.248 27 A C 0.504 178.009 177.584 -0.132 0.000 1.082 27 A CA -0.047 51.856 52.037 -0.222 0.000 0.785 27 A CB 0.075 18.825 19.000 -0.416 0.000 1.020 27 A HN 0.491 nan 8.150 nan 0.000 0.489 28 D N 0.406 120.790 120.400 -0.028 0.000 2.772 28 D HA -0.194 4.426 4.640 -0.034 0.000 0.233 28 D C 0.972 177.287 176.300 0.025 0.000 1.143 28 D CA 2.352 56.373 54.000 0.035 0.000 0.700 28 D CB -1.472 39.400 40.800 0.119 0.000 1.076 28 D HN 1.949 nan 8.370 nan 0.000 0.430 29 G N -1.464 107.334 108.800 -0.003 0.000 2.143 29 G HA2 -0.129 3.811 3.960 -0.034 0.000 0.249 29 G HA3 -0.129 3.811 3.960 -0.034 0.000 0.249 29 G C 0.529 175.430 174.900 0.002 0.000 0.981 29 G CA 0.703 45.805 45.100 0.004 0.000 0.665 29 G HN 1.213 nan 8.290 nan 0.000 0.528 30 A N 0.109 122.918 122.820 -0.019 0.000 2.445 30 A HA 0.671 4.971 4.320 -0.034 0.000 0.242 30 A C 1.206 178.771 177.584 -0.033 0.000 1.075 30 A CA 0.956 52.988 52.037 -0.008 0.000 0.777 30 A CB 0.433 19.408 19.000 -0.041 0.000 1.013 30 A HN 1.775 nan 8.150 nan 0.000 0.493 31 G N 0.804 109.599 108.800 -0.009 0.000 2.507 31 G HA2 0.492 4.432 3.960 -0.034 0.000 0.271 31 G HA3 0.492 4.432 3.960 -0.034 0.000 0.271 31 G C 0.193 175.064 174.900 -0.049 0.000 1.189 31 G CA -0.861 44.221 45.100 -0.030 0.000 0.859 31 G HN 0.754 nan 8.290 nan 0.000 0.542 32 M N 1.000 120.556 119.600 -0.074 0.000 2.248 32 M HA 0.193 4.653 4.480 -0.034 0.000 0.337 32 M C 0.987 177.317 176.300 0.050 0.000 1.121 32 M CA 0.025 55.258 55.300 -0.112 0.000 1.155 32 M CB 0.859 33.364 32.600 -0.158 0.000 1.514 32 M HN 0.628 nan 8.290 nan 0.000 0.452 33 S N 1.991 117.756 115.700 0.109 0.000 2.722 33 S HA 0.474 4.924 4.470 -0.034 0.000 0.292 33 S C 0.862 175.592 174.600 0.216 0.000 1.135 33 S CA -1.001 57.309 58.200 0.183 0.000 1.003 33 S CB 0.797 64.130 63.200 0.222 0.000 1.067 33 S HN 0.788 nan 8.310 nan 0.000 0.546 34 I N -3.009 117.696 120.570 0.225 0.000 2.614 34 I HA 0.105 4.255 4.170 -0.034 0.000 0.258 34 I C 1.599 177.720 176.117 0.007 0.000 1.189 34 I CA 0.690 62.093 61.300 0.172 0.000 1.462 34 I CB -0.357 37.698 38.000 0.092 0.000 1.092 34 I HN 0.628 nan 8.210 nan 0.000 0.442 35 W N 0.992 122.286 121.300 -0.009 0.000 2.518 35 W HA -0.052 4.589 4.660 -0.033 0.000 0.273 35 W C 2.656 179.112 176.519 -0.106 0.000 1.247 35 W CA 1.469 58.724 57.345 -0.150 0.000 1.288 35 W CB -0.299 28.819 29.460 -0.570 0.000 1.107 35 W HN 0.279 nan 8.180 nan 0.000 0.586 36 H N -0.074 119.033 119.070 0.063 0.000 2.293 36 H HA -0.194 4.342 4.556 -0.034 0.000 0.300 36 H C 2.431 177.877 175.328 0.198 0.000 1.082 36 H CA 3.144 59.338 56.048 0.243 0.000 1.308 36 H CB -0.401 29.444 29.762 0.138 0.000 1.375 36 H HN -0.003 nan 8.280 nan 0.000 0.495 37 T N -2.147 112.438 114.554 0.051 0.000 2.821 37 T HA -0.180 4.150 4.350 -0.034 0.000 0.267 37 T C 2.023 176.723 174.700 -0.000 0.000 1.046 37 T CA 1.157 63.194 62.100 -0.105 0.000 1.139 37 T CB -0.860 67.782 68.868 -0.376 0.000 0.871 37 T HN 0.308 nan 8.240 nan 0.000 0.454 38 F N 3.301 123.169 119.950 -0.137 0.000 2.102 38 F HA -0.075 4.432 4.527 -0.034 0.000 0.298 38 F C 2.720 178.473 175.800 -0.079 0.000 1.105 38 F CA 1.733 59.615 58.000 -0.196 0.000 1.239 38 F CB -0.492 38.201 39.000 -0.511 0.000 0.991 38 F HN 0.332 nan 8.300 nan 0.000 0.474 39 S N -1.480 114.303 115.700 0.137 0.000 2.428 39 S HA -0.189 4.261 4.470 -0.034 0.000 0.230 39 S C 1.801 176.327 174.600 -0.124 0.000 1.014 39 S CA 1.136 59.405 58.200 0.114 0.000 0.957 39 S CB -0.997 62.427 63.200 0.373 0.000 0.784 39 S HN 0.544 nan 8.310 nan 0.000 0.499 40 H N 1.302 120.296 119.070 -0.128 0.000 2.547 40 H HA 0.185 4.720 4.556 -0.034 0.000 0.266 40 H C -0.113 175.123 175.328 -0.152 0.000 0.988 40 H CA 0.687 56.632 56.048 -0.171 0.000 1.147 40 H CB -0.033 29.553 29.762 -0.293 0.000 1.365 40 H HN 0.376 nan 8.280 nan 0.000 0.589 41 T N 3.701 118.188 114.554 -0.112 0.000 2.743 41 T HA 0.188 4.518 4.350 -0.034 0.000 0.293 41 T C -2.308 172.294 174.700 -0.164 0.000 0.945 41 T CA -1.365 60.650 62.100 -0.143 0.000 1.030 41 T CB 1.560 70.303 68.868 -0.209 0.000 0.912 41 T HN 0.074 nan 8.240 nan 0.000 0.483 42 P HA 0.243 nan 4.420 nan 0.000 0.264 42 P C 1.077 178.314 177.300 -0.105 0.000 1.193 42 P CA 0.818 63.865 63.100 -0.087 0.000 0.763 42 P CB 0.391 32.060 31.700 -0.053 0.000 0.810 43 G N 3.103 111.846 108.800 -0.095 0.000 2.232 43 G HA2 -0.252 3.687 3.960 -0.034 0.000 0.226 43 G HA3 -0.252 3.687 3.960 -0.034 0.000 0.226 43 G C 1.211 176.042 174.900 -0.115 0.000 0.996 43 G CA -0.049 45.002 45.100 -0.083 0.000 0.626 43 G HN 0.465 nan 8.290 nan 0.000 0.509 44 N N -0.064 118.495 118.700 -0.234 0.000 2.333 44 N HA 0.206 4.926 4.740 -0.034 0.000 0.178 44 N C 0.602 176.048 175.510 -0.108 0.000 1.018 44 N CA 1.359 54.185 53.050 -0.373 0.000 0.882 44 N CB 0.398 38.187 38.487 -1.163 0.000 0.984 44 N HN 0.428 nan 8.380 nan 0.000 0.434 45 V N 1.199 121.099 119.914 -0.023 0.000 2.604 45 V HA 0.184 4.284 4.120 -0.034 0.000 0.305 45 V C 0.212 176.351 176.094 0.075 0.000 1.043 45 V CA -1.369 61.008 62.300 0.130 0.000 0.888 45 V CB 2.444 34.428 31.823 0.268 0.000 0.995 45 V HN 0.014 nan 8.190 nan 0.000 0.429 46 K N 4.260 124.703 120.400 0.072 0.000 2.530 46 K HA -0.071 4.228 4.320 -0.034 0.000 0.280 46 K C 0.760 177.388 176.600 0.047 0.000 1.004 46 K CA 0.782 57.095 56.287 0.044 0.000 1.071 46 K CB -0.029 32.488 32.500 0.029 0.000 0.876 46 K HN 0.791 nan 8.250 nan 0.000 0.487 47 N N 2.506 121.228 118.700 0.037 0.000 2.828 47 N HA -0.193 4.527 4.740 -0.034 0.000 0.248 47 N C 0.525 176.058 175.510 0.038 0.000 1.044 47 N CA 1.381 54.455 53.050 0.039 0.000 0.851 47 N CB -1.711 36.808 38.487 0.053 0.000 1.136 47 N HN 1.018 nan 8.380 nan 0.000 0.572 48 G N -0.248 108.570 108.800 0.030 0.000 2.203 48 G HA2 -0.330 3.610 3.960 -0.034 0.000 0.263 48 G HA3 -0.330 3.610 3.960 -0.034 0.000 0.263 48 G C -0.243 174.677 174.900 0.034 0.000 1.012 48 G CA 0.611 45.717 45.100 0.010 0.000 0.749 48 G HN 0.530 nan 8.290 nan 0.000 0.512 49 D N 0.589 121.060 120.400 0.119 0.000 2.423 49 D HA 0.501 5.121 4.640 -0.034 0.000 0.238 49 D C 1.154 177.604 176.300 0.251 0.000 1.142 49 D CA 1.396 55.533 54.000 0.228 0.000 0.884 49 D CB 1.092 42.074 40.800 0.303 0.000 1.199 49 D HN 0.620 nan 8.370 nan 0.000 0.438 50 T N -2.859 111.762 114.554 0.111 0.000 2.838 50 T HA 0.587 4.917 4.350 -0.034 0.000 0.292 50 T C 0.816 175.211 174.700 -0.509 0.000 1.113 50 T CA -0.881 61.106 62.100 -0.188 0.000 1.008 50 T CB 1.510 70.188 68.868 -0.317 0.000 1.259 50 T HN 0.172 nan 8.240 nan 0.000 0.520 51 G N -0.124 108.219 108.800 -0.763 0.000 3.327 51 G HA2 0.169 4.108 3.960 -0.034 0.000 0.240 51 G HA3 0.169 4.108 3.960 -0.034 0.000 0.240 51 G C 0.508 175.151 174.900 -0.429 0.000 1.222 51 G CA -0.193 44.294 45.100 -1.021 0.000 0.871 51 G HN 0.742 nan 8.290 nan 0.000 0.525 52 D N 0.149 120.470 120.400 -0.132 0.000 2.149 52 D HA -0.101 4.519 4.640 -0.034 0.000 0.198 52 D C 2.345 178.609 176.300 -0.061 0.000 0.990 52 D CA 0.995 54.998 54.000 0.005 0.000 0.839 52 D CB 0.369 41.221 40.800 0.088 0.000 0.948 52 D HN 0.307 nan 8.370 nan 0.000 0.460 53 V N -0.773 119.084 119.914 -0.096 0.000 3.058 53 V HA 0.378 4.478 4.120 -0.034 0.000 0.233 53 V C 1.284 177.328 176.094 -0.084 0.000 1.255 53 V CA 0.559 62.809 62.300 -0.083 0.000 1.267 53 V CB -0.104 31.668 31.823 -0.085 0.000 1.049 53 V HN 0.288 nan 8.190 nan 0.000 0.486 54 A N 0.290 123.037 122.820 -0.120 0.000 5.391 54 A HA -0.380 3.920 4.320 -0.034 0.000 0.315 54 A C 1.394 179.017 177.584 0.065 0.000 1.874 54 A CA 1.879 53.916 52.037 -0.002 0.000 0.714 54 A CB -2.027 16.962 19.000 -0.019 0.000 1.335 54 A HN 0.699 nan 8.150 nan 0.000 0.382 55 C N 0.028 119.419 119.300 0.150 0.000 2.673 55 C HA 0.454 4.894 4.460 -0.034 0.000 0.274 55 C C 1.008 176.079 174.990 0.134 0.000 1.276 55 C CA 0.968 60.088 59.018 0.170 0.000 1.701 55 C CB -1.183 26.647 27.740 0.150 0.000 1.836 55 C HN 1.052 nan 8.230 nan 0.000 0.596 56 D N 0.304 120.773 120.400 0.116 0.000 2.751 56 D HA -0.266 4.353 4.640 -0.034 0.000 0.233 56 D C 0.670 177.085 176.300 0.192 0.000 1.149 56 D CA 1.011 55.084 54.000 0.122 0.000 0.682 56 D CB -1.520 39.323 40.800 0.073 0.000 1.068 56 D HN 0.753 nan 8.370 nan 0.000 0.429 57 H N -1.483 117.678 119.070 0.153 0.000 2.491 57 H HA -0.097 4.438 4.556 -0.034 0.000 0.290 57 H C 1.702 177.258 175.328 0.380 0.000 1.050 57 H CA 1.883 58.067 56.048 0.225 0.000 1.309 57 H CB -0.159 29.736 29.762 0.222 0.000 1.392 57 H HN 0.444 nan 8.280 nan 0.000 0.554 58 Y N 0.754 121.174 120.300 0.200 0.000 2.193 58 Y HA -0.253 4.276 4.550 -0.034 0.000 0.285 58 Y C 1.726 177.774 175.900 0.248 0.000 1.166 58 Y CA 2.047 60.171 58.100 0.041 0.000 1.181 58 Y CB -0.119 38.216 38.460 -0.208 0.000 0.976 58 Y HN 0.359 nan 8.280 nan 0.000 0.520 59 N N -0.619 118.192 118.700 0.185 0.000 2.415 59 N HA 0.036 4.755 4.740 -0.034 0.000 0.174 59 N C 1.065 176.549 175.510 -0.043 0.000 1.048 59 N CA 0.608 53.718 53.050 0.099 0.000 0.895 59 N CB 0.022 38.552 38.487 0.072 0.000 1.036 59 N HN 0.386 nan 8.380 nan 0.000 0.449 60 R N 0.801 121.261 120.500 -0.067 0.000 2.468 60 R HA 0.119 4.438 4.340 -0.034 0.000 0.280 60 R C 1.629 177.714 176.300 -0.360 0.000 0.963 60 R CA -0.291 55.683 56.100 -0.210 0.000 1.083 60 R CB -0.049 30.205 30.300 -0.076 0.000 1.200 60 R HN 0.358 nan 8.270 nan 0.000 0.541 61 W N 0.642 121.674 121.300 -0.445 0.000 2.321 61 W HA -0.243 4.396 4.660 -0.034 0.000 0.306 61 W C 1.293 177.614 176.519 -0.330 0.000 1.217 61 W CA 1.181 58.101 57.345 -0.708 0.000 1.257 61 W CB -1.070 27.944 29.460 -0.743 0.000 1.145 61 W HN -0.084 nan 8.180 nan 0.000 0.509 62 K N 1.435 121.092 120.400 -1.240 0.000 2.026 62 K HA -0.172 4.128 4.320 -0.034 0.000 0.208 62 K C 2.717 179.046 176.600 -0.452 0.000 1.048 62 K CA 2.626 58.323 56.287 -0.985 0.000 0.929 62 K CB -1.059 30.645 32.500 -1.327 0.000 0.713 62 K HN 0.533 nan 8.250 nan 0.000 0.439 63 E N 1.107 121.061 120.200 -0.410 0.000 2.085 63 E HA -0.227 4.102 4.350 -0.034 0.000 0.194 63 E C 1.868 178.372 176.600 -0.160 0.000 0.994 63 E CA 1.867 58.124 56.400 -0.238 0.000 0.801 63 E CB -0.837 28.742 29.700 -0.203 0.000 0.743 63 E HN 0.686 nan 8.360 nan 0.000 0.453 64 D N -0.102 120.221 120.400 -0.129 0.000 2.149 64 D HA -0.005 4.614 4.640 -0.034 0.000 0.201 64 D C 2.033 178.265 176.300 -0.114 0.000 0.972 64 D CA 0.822 54.786 54.000 -0.060 0.000 0.835 64 D CB -0.167 40.698 40.800 0.109 0.000 0.966 64 D HN 0.526 nan 8.370 nan 0.000 0.476 65 I N 0.971 121.473 120.570 -0.113 0.000 2.315 65 I HA -0.206 3.944 4.170 -0.034 0.000 0.248 65 I C 2.089 178.141 176.117 -0.108 0.000 1.117 65 I CA 1.025 62.246 61.300 -0.132 0.000 1.404 65 I CB -0.176 37.797 38.000 -0.045 0.000 1.071 65 I HN -0.044 nan 8.210 nan 0.000 0.419 66 E N 0.826 120.961 120.200 -0.109 0.000 2.204 66 E HA -0.172 4.158 4.350 -0.034 0.000 0.195 66 E C 2.217 178.771 176.600 -0.075 0.000 0.990 66 E CA 0.969 57.316 56.400 -0.089 0.000 0.821 66 E CB 0.017 29.654 29.700 -0.105 0.000 0.750 66 E HN 0.514 nan 8.360 nan 0.000 0.477 67 I N 0.719 121.238 120.570 -0.086 0.000 2.202 67 I HA -0.265 3.885 4.170 -0.034 0.000 0.242 67 I C 2.220 178.297 176.117 -0.067 0.000 1.091 67 I CA 0.953 62.209 61.300 -0.073 0.000 1.368 67 I CB -0.242 37.710 38.000 -0.080 0.000 1.058 67 I HN 0.103 nan 8.210 nan 0.000 0.410 68 I N 0.702 121.216 120.570 -0.092 0.000 2.151 68 I HA -0.355 3.794 4.170 -0.034 0.000 0.243 68 I C 2.648 178.744 176.117 -0.034 0.000 1.080 68 I CA 1.792 63.050 61.300 -0.070 0.000 1.339 68 I CB -0.588 37.336 38.000 -0.127 0.000 1.039 68 I HN 0.337 nan 8.210 nan 0.000 0.409 69 E N 1.947 122.124 120.200 -0.038 0.000 2.058 69 E HA -0.310 4.019 4.350 -0.034 0.000 0.194 69 E C 2.172 178.761 176.600 -0.019 0.000 0.997 69 E CA 1.950 58.338 56.400 -0.021 0.000 0.801 69 E CB -0.023 29.663 29.700 -0.023 0.000 0.746 69 E HN 0.558 nan 8.360 nan 0.000 0.450 70 K N 0.351 120.738 120.400 -0.022 0.000 2.148 70 K HA -0.099 4.201 4.320 -0.034 0.000 0.204 70 K C 1.955 178.555 176.600 -0.001 0.000 1.050 70 K CA 1.320 57.602 56.287 -0.009 0.000 0.942 70 K CB -0.206 32.290 32.500 -0.006 0.000 0.724 70 K HN 0.190 nan 8.250 nan 0.000 0.446 71 L N 0.423 121.639 121.223 -0.011 0.000 2.478 71 L HA 0.162 4.482 4.340 -0.034 0.000 0.223 71 L C 1.121 177.968 176.870 -0.040 0.000 1.140 71 L CA 0.542 55.374 54.840 -0.013 0.000 0.842 71 L CB -0.414 41.642 42.059 -0.006 0.000 0.953 71 L HN 0.691 nan 8.230 nan 0.000 0.452 72 G N 0.475 109.256 108.800 -0.032 0.000 2.160 72 G HA2 -0.256 3.684 3.960 -0.034 0.000 0.251 72 G HA3 -0.256 3.684 3.960 -0.034 0.000 0.251 72 G C 0.249 175.120 174.900 -0.049 0.000 1.008 72 G CA 0.161 45.236 45.100 -0.042 0.000 0.724 72 G HN 0.129 nan 8.290 nan 0.000 0.514 73 V N 0.417 120.318 119.914 -0.022 0.000 2.715 73 V HA 0.296 4.395 4.120 -0.034 0.000 0.299 73 V C 1.363 177.486 176.094 0.050 0.000 1.054 73 V CA 0.284 62.593 62.300 0.016 0.000 1.077 73 V CB 1.554 33.435 31.823 0.097 0.000 0.972 73 V HN 0.236 nan 8.190 nan 0.000 0.484 74 K N 2.646 123.085 120.400 0.065 0.000 2.354 74 K HA 0.433 4.733 4.320 -0.034 0.000 0.194 74 K C 0.245 176.897 176.600 0.086 0.000 1.038 74 K CA 0.440 56.770 56.287 0.070 0.000 1.052 74 K CB 1.021 33.565 32.500 0.074 0.000 0.861 74 K HN 0.721 nan 8.250 nan 0.000 0.535 75 A N 0.543 123.411 122.820 0.079 0.000 2.515 75 A HA 0.588 4.887 4.320 -0.034 0.000 0.298 75 A C -1.971 175.818 177.584 0.341 0.000 1.059 75 A CA -0.613 51.514 52.037 0.151 0.000 0.698 75 A CB 1.371 20.314 19.000 -0.094 0.000 1.289 75 A HN 0.113 nan 8.150 nan 0.000 0.404 76 Y N 1.631 122.118 120.300 0.313 0.000 2.327 76 Y HA 0.559 5.088 4.550 -0.034 0.000 0.325 76 Y C -0.195 175.952 175.900 0.412 0.000 0.999 76 Y CA -0.989 57.314 58.100 0.338 0.000 1.195 76 Y CB 1.235 39.845 38.460 0.250 0.000 1.132 76 Y HN 0.782 nan 8.280 nan 0.000 0.455 77 R N 7.232 127.821 120.500 0.150 0.000 2.221 77 R HA 0.535 4.855 4.340 -0.034 0.000 0.327 77 R C -1.634 174.441 176.300 -0.376 0.000 1.033 77 R CA -0.241 55.725 56.100 -0.224 0.000 0.887 77 R CB 0.243 30.257 30.300 -0.477 0.000 1.057 77 R HN 0.568 nan 8.270 nan 0.000 0.455 78 F N 0.880 120.489 119.950 -0.568 0.000 2.613 78 F HA 0.598 5.104 4.527 -0.035 0.000 0.314 78 F C -0.962 174.707 175.800 -0.219 0.000 1.075 78 F CA -1.147 56.559 58.000 -0.490 0.000 0.945 78 F CB 1.366 39.951 39.000 -0.693 0.000 1.310 78 F HN 0.412 nan 8.300 nan 0.000 0.467 79 S N 1.545 117.242 115.700 -0.005 0.000 2.621 79 S HA 0.801 5.251 4.470 -0.034 0.000 0.302 79 S C -0.922 173.724 174.600 0.076 0.000 1.093 79 S CA -0.719 57.468 58.200 -0.021 0.000 1.017 79 S CB 1.475 64.732 63.200 0.094 0.000 1.077 79 S HN 0.727 nan 8.310 nan 0.000 0.517 80 I N 2.057 122.613 120.570 -0.023 0.000 2.377 80 I HA 0.295 4.445 4.170 -0.034 0.000 0.293 80 I C 0.325 176.596 176.117 0.258 0.000 0.987 80 I CA -0.530 60.668 61.300 -0.171 0.000 1.185 80 I CB 1.996 39.787 38.000 -0.349 0.000 1.341 80 I HN 0.772 nan 8.210 nan 0.000 0.455 81 S N 6.576 122.527 115.700 0.418 0.000 2.414 81 S HA -0.014 4.436 4.470 -0.034 0.000 0.290 81 S C 0.914 175.818 174.600 0.505 0.000 1.160 81 S CA -0.350 58.148 58.200 0.498 0.000 1.069 81 S CB 0.102 63.608 63.200 0.510 0.000 1.012 81 S HN 0.696 nan 8.310 nan 0.000 0.510 82 W N 7.481 128.906 121.300 0.207 0.000 2.302 82 W HA -0.076 4.563 4.660 -0.034 0.000 0.320 82 W C -1.339 175.146 176.519 -0.058 0.000 1.241 82 W CA 1.532 58.765 57.345 -0.187 0.000 1.264 82 W CB -1.725 27.486 29.460 -0.415 0.000 1.154 82 W HN 0.625 nan 8.180 nan 0.000 0.483 83 P HA -0.106 nan 4.420 nan 0.000 0.233 83 P C 1.433 178.840 177.300 0.180 0.000 1.167 83 P CA 1.394 64.573 63.100 0.132 0.000 0.770 83 P CB -0.295 31.442 31.700 0.061 0.000 0.837 84 R N -0.582 120.082 120.500 0.274 0.000 2.115 84 R HA 0.013 4.333 4.340 -0.034 0.000 0.226 84 R C 2.034 178.524 176.300 0.316 0.000 1.100 84 R CA 0.918 57.189 56.100 0.285 0.000 0.980 84 R CB -0.294 30.252 30.300 0.410 0.000 0.875 84 R HN 0.214 nan 8.270 nan 0.000 0.445 85 I N 0.169 120.962 120.570 0.372 0.000 2.494 85 I HA -0.008 4.141 4.170 -0.034 0.000 0.250 85 I C 0.832 177.107 176.117 0.263 0.000 1.112 85 I CA 0.970 62.484 61.300 0.357 0.000 1.438 85 I CB -0.244 38.028 38.000 0.454 0.000 1.111 85 I HN 0.019 nan 8.210 nan 0.000 0.431 86 L N 1.405 122.788 121.223 0.267 0.000 2.454 86 L HA 0.281 4.600 4.340 -0.034 0.000 0.258 86 L C -1.824 175.107 176.870 0.101 0.000 1.025 86 L CA -1.132 53.823 54.840 0.191 0.000 0.901 86 L CB 1.962 44.181 42.059 0.267 0.000 1.210 86 L HN -0.165 nan 8.230 nan 0.000 0.457 87 P HA -0.159 nan 4.420 nan 0.000 0.218 87 P C 0.720 177.991 177.300 -0.049 0.000 1.148 87 P CA 1.188 64.296 63.100 0.014 0.000 0.822 87 P CB 0.326 32.035 31.700 0.016 0.000 0.784 88 E N -1.885 118.275 120.200 -0.066 0.000 2.463 88 E HA 0.188 4.518 4.350 -0.034 0.000 0.193 88 E C 1.642 178.102 176.600 -0.233 0.000 1.041 88 E CA 0.568 56.886 56.400 -0.136 0.000 0.879 88 E CB -0.401 29.232 29.700 -0.112 0.000 0.997 88 E HN 0.197 nan 8.360 nan 0.000 0.478 89 G N 1.542 110.211 108.800 -0.218 0.000 2.498 89 G HA2 -0.323 3.617 3.960 -0.034 0.000 0.229 89 G HA3 -0.323 3.617 3.960 -0.034 0.000 0.229 89 G C 0.756 175.661 174.900 0.009 0.000 1.156 89 G CA 0.826 45.733 45.100 -0.322 0.000 0.680 89 G HN 0.495 nan 8.290 nan 0.000 0.512 90 T N -2.792 111.713 114.554 -0.083 0.000 2.887 90 T HA 0.848 5.178 4.350 -0.034 0.000 0.292 90 T C 1.162 175.867 174.700 0.007 0.000 1.087 90 T CA 0.854 62.964 62.100 0.016 0.000 1.009 90 T CB 2.024 70.862 68.868 -0.050 0.000 1.203 90 T HN 2.348 nan 8.240 nan 0.000 0.518 91 G N 1.125 109.947 108.800 0.037 0.000 2.742 91 G HA2 -0.143 3.796 3.960 -0.034 0.000 0.255 91 G HA3 -0.143 3.796 3.960 -0.034 0.000 0.255 91 G C 0.065 174.985 174.900 0.033 0.000 1.322 91 G CA -0.022 45.091 45.100 0.022 0.000 0.967 91 G HN 1.173 nan 8.290 nan 0.000 0.556 92 R N 0.213 120.727 120.500 0.024 0.000 2.449 92 R HA 0.510 4.830 4.340 -0.034 0.000 0.296 92 R C 0.489 176.821 176.300 0.054 0.000 1.047 92 R CA 0.487 56.606 56.100 0.032 0.000 1.018 92 R CB 0.228 30.542 30.300 0.022 0.000 0.962 92 R HN 1.160 nan 8.270 nan 0.000 0.428 93 V N 4.909 124.858 119.914 0.058 0.000 2.498 93 V HA 0.232 4.331 4.120 -0.034 0.000 0.279 93 V C 0.513 176.658 176.094 0.084 0.000 1.048 93 V CA -0.633 61.714 62.300 0.079 0.000 0.967 93 V CB 1.366 33.226 31.823 0.061 0.000 0.988 93 V HN 0.889 nan 8.190 nan 0.000 0.473 94 N N 3.387 122.155 118.700 0.114 0.000 2.437 94 N HA 0.129 4.849 4.740 -0.034 0.000 0.243 94 N C 0.779 176.371 175.510 0.136 0.000 1.041 94 N CA -0.199 52.921 53.050 0.116 0.000 0.940 94 N CB 1.413 39.977 38.487 0.129 0.000 1.133 94 N HN 0.656 nan 8.380 nan 0.000 0.506 95 Q N 3.833 123.698 119.800 0.108 0.000 2.135 95 Q HA -0.107 4.212 4.340 -0.034 0.000 0.204 95 Q C 0.908 176.992 176.000 0.140 0.000 0.981 95 Q CA 1.823 57.692 55.803 0.110 0.000 0.856 95 Q CB 0.140 28.926 28.738 0.080 0.000 0.902 95 Q HN 0.575 nan 8.270 nan 0.000 0.425 96 K N -0.986 119.495 120.400 0.134 0.000 2.148 96 K HA -0.045 4.255 4.320 -0.034 0.000 0.204 96 K C 1.973 178.698 176.600 0.209 0.000 1.050 96 K CA 0.987 57.362 56.287 0.147 0.000 0.942 96 K CB -0.333 32.244 32.500 0.127 0.000 0.724 96 K HN 0.398 nan 8.250 nan 0.000 0.446 97 G N 1.930 110.876 108.800 0.244 0.000 2.421 97 G HA2 -0.220 3.719 3.960 -0.034 0.000 0.216 97 G HA3 -0.220 3.719 3.960 -0.034 0.000 0.216 97 G C 1.574 176.761 174.900 0.478 0.000 1.171 97 G CA 0.470 45.787 45.100 0.361 0.000 0.775 97 G HN 0.092 nan 8.290 nan 0.000 0.543 98 L N 0.535 122.004 121.223 0.409 0.000 2.046 98 L HA -0.081 4.239 4.340 -0.034 0.000 0.208 98 L C 2.580 179.694 176.870 0.408 0.000 1.077 98 L CA 1.249 56.386 54.840 0.495 0.000 0.747 98 L CB -0.451 41.770 42.059 0.270 0.000 0.896 98 L HN 0.097 nan 8.230 nan 0.000 0.432 99 D N -0.146 120.396 120.400 0.238 0.000 2.104 99 D HA -0.237 4.382 4.640 -0.034 0.000 0.194 99 D C 1.894 178.191 176.300 -0.005 0.000 0.994 99 D CA 1.280 55.349 54.000 0.115 0.000 0.830 99 D CB -0.319 40.531 40.800 0.082 0.000 0.959 99 D HN 0.209 nan 8.370 nan 0.000 0.452 100 F N 0.754 120.606 119.950 -0.164 0.000 2.069 100 F HA -0.282 4.225 4.527 -0.034 0.000 0.298 100 F C 2.044 177.491 175.800 -0.587 0.000 1.113 100 F CA 1.463 59.175 58.000 -0.481 0.000 1.214 100 F CB -0.621 38.075 39.000 -0.506 0.000 0.978 100 F HN -0.046 nan 8.300 nan 0.000 0.474 101 Y N 0.182 120.322 120.300 -0.266 0.000 2.373 101 Y HA -0.105 4.424 4.550 -0.034 0.000 0.293 101 Y C 2.426 178.031 175.900 -0.492 0.000 1.129 101 Y CA 1.112 58.929 58.100 -0.471 0.000 1.226 101 Y CB -1.136 37.149 38.460 -0.292 0.000 1.000 101 Y HN 0.098 nan 8.280 nan 0.000 0.549 102 N N 0.416 119.064 118.700 -0.087 0.000 2.104 102 N HA -0.153 4.566 4.740 -0.034 0.000 0.190 102 N C 1.849 177.245 175.510 -0.189 0.000 1.024 102 N CA 1.212 54.249 53.050 -0.021 0.000 0.853 102 N CB -0.235 38.352 38.487 0.166 0.000 1.008 102 N HN 0.384 nan 8.380 nan 0.000 0.424 103 R N 0.456 120.727 120.500 -0.381 0.000 2.081 103 R HA 0.018 4.337 4.340 -0.034 0.000 0.235 103 R C 2.343 178.288 176.300 -0.591 0.000 1.131 103 R CA 0.825 56.615 56.100 -0.517 0.000 0.960 103 R CB -0.335 29.465 30.300 -0.833 0.000 0.856 103 R HN 0.247 nan 8.270 nan 0.000 0.436 104 I N 0.702 120.786 120.570 -0.811 0.000 2.163 104 I HA -0.316 3.834 4.170 -0.034 0.000 0.243 104 I C 2.308 178.262 176.117 -0.271 0.000 1.085 104 I CA 1.488 62.452 61.300 -0.560 0.000 1.347 104 I CB -0.257 37.295 38.000 -0.747 0.000 1.044 104 I HN 0.124 nan 8.210 nan 0.000 0.408 105 I N 0.542 120.972 120.570 -0.233 0.000 2.179 105 I HA -0.324 3.825 4.170 -0.034 0.000 0.242 105 I C 2.125 178.231 176.117 -0.018 0.000 1.088 105 I CA 1.477 62.734 61.300 -0.072 0.000 1.357 105 I CB -0.484 37.479 38.000 -0.062 0.000 1.051 105 I HN 0.240 nan 8.210 nan 0.000 0.409 106 D N 0.299 120.679 120.400 -0.032 0.000 2.117 106 D HA -0.145 4.475 4.640 -0.034 0.000 0.197 106 D C 2.235 178.554 176.300 0.032 0.000 0.987 106 D CA 1.697 55.705 54.000 0.013 0.000 0.829 106 D CB -0.415 40.393 40.800 0.012 0.000 0.961 106 D HN 0.306 nan 8.370 nan 0.000 0.460 107 T N 1.278 115.853 114.554 0.035 0.000 2.777 107 T HA -0.066 4.264 4.350 -0.034 0.000 0.266 107 T C 2.299 177.036 174.700 0.063 0.000 1.040 107 T CA 0.515 62.666 62.100 0.084 0.000 1.141 107 T CB -0.293 68.699 68.868 0.207 0.000 0.868 107 T HN 0.100 nan 8.240 nan 0.000 0.444 108 L N 0.487 121.743 121.223 0.055 0.000 1.989 108 L HA -0.085 4.234 4.340 -0.034 0.000 0.211 108 L C 2.559 179.475 176.870 0.077 0.000 1.071 108 L CA 1.298 56.185 54.840 0.077 0.000 0.749 108 L CB -0.652 41.480 42.059 0.122 0.000 0.890 108 L HN 0.242 nan 8.230 nan 0.000 0.431 109 L N -0.720 120.545 121.223 0.070 0.000 2.046 109 L HA -0.195 4.125 4.340 -0.034 0.000 0.208 109 L C 2.743 179.647 176.870 0.056 0.000 1.077 109 L CA 1.079 55.959 54.840 0.067 0.000 0.747 109 L CB -0.654 41.444 42.059 0.064 0.000 0.896 109 L HN 0.366 nan 8.230 nan 0.000 0.432 110 E N 1.230 121.460 120.200 0.050 0.000 2.160 110 E HA -0.217 4.113 4.350 -0.034 0.000 0.195 110 E C 1.598 178.220 176.600 0.036 0.000 0.991 110 E CA 1.309 57.734 56.400 0.041 0.000 0.810 110 E CB 0.156 29.880 29.700 0.040 0.000 0.742 110 E HN 0.462 nan 8.360 nan 0.000 0.466 111 K N -1.053 119.370 120.400 0.039 0.000 2.404 111 K HA 0.136 4.436 4.320 -0.034 0.000 0.194 111 K C 0.824 177.448 176.600 0.039 0.000 1.023 111 K CA 0.464 56.770 56.287 0.031 0.000 1.094 111 K CB 0.531 33.045 32.500 0.023 0.000 0.841 111 K HN 0.195 nan 8.250 nan 0.000 0.523 112 G N 2.151 110.981 108.800 0.050 0.000 2.176 112 G HA2 -0.262 3.678 3.960 -0.034 0.000 0.252 112 G HA3 -0.262 3.678 3.960 -0.034 0.000 0.252 112 G C -0.032 174.911 174.900 0.073 0.000 1.024 112 G CA -0.064 45.071 45.100 0.058 0.000 0.755 112 G HN 0.255 nan 8.290 nan 0.000 0.507 113 I N 0.914 121.537 120.570 0.088 0.000 2.359 113 I HA 0.341 4.491 4.170 -0.034 0.000 0.294 113 I C 0.566 176.779 176.117 0.160 0.000 0.987 113 I CA -0.620 60.753 61.300 0.121 0.000 1.225 113 I CB 1.792 39.867 38.000 0.125 0.000 1.366 113 I HN -0.011 nan 8.210 nan 0.000 0.466 114 T N 7.839 122.508 114.554 0.191 0.000 2.729 114 T HA 0.242 4.572 4.350 -0.034 0.000 0.296 114 T C -2.350 172.541 174.700 0.319 0.000 0.928 114 T CA -1.061 61.176 62.100 0.228 0.000 1.045 114 T CB 0.475 69.498 68.868 0.257 0.000 0.902 114 T HN 0.351 nan 8.240 nan 0.000 0.500 115 P HA 0.291 nan 4.420 nan 0.000 0.276 115 P C -1.020 176.350 177.300 0.117 0.000 1.235 115 P CA -0.342 62.909 63.100 0.252 0.000 0.772 115 P CB 0.415 32.223 31.700 0.180 0.000 0.871 116 F N 2.255 122.078 119.950 -0.212 0.000 2.403 116 F HA 0.256 4.764 4.527 -0.032 0.000 0.355 116 F C 0.157 175.561 175.800 -0.661 0.000 1.119 116 F CA -0.977 56.781 58.000 -0.404 0.000 1.007 116 F CB 1.763 40.523 39.000 -0.401 0.000 1.194 116 F HN -0.014 nan 8.300 nan 0.000 0.443 117 V N 3.291 122.755 119.914 -0.750 0.000 2.370 117 V HA 0.261 4.361 4.120 -0.034 0.000 0.279 117 V C 0.019 175.839 176.094 -0.457 0.000 1.029 117 V CA -0.543 61.190 62.300 -0.945 0.000 0.870 117 V CB 1.628 32.714 31.823 -1.228 0.000 0.984 117 V HN 0.659 nan 8.190 nan 0.000 0.451 118 T N 6.786 121.131 114.554 -0.347 0.000 2.729 118 T HA 0.371 4.701 4.350 -0.034 0.000 0.296 118 T C 1.417 176.139 174.700 0.036 0.000 0.928 118 T CA -0.105 61.954 62.100 -0.068 0.000 1.045 118 T CB 0.725 69.601 68.868 0.015 0.000 0.902 118 T HN 0.427 nan 8.240 nan 0.000 0.500 119 I N 1.781 122.453 120.570 0.170 0.000 2.315 119 I HA -0.052 4.097 4.170 -0.034 0.000 0.248 119 I C 0.375 176.793 176.117 0.501 0.000 1.117 119 I CA 1.177 62.601 61.300 0.207 0.000 1.404 119 I CB 0.095 38.146 38.000 0.084 0.000 1.071 119 I HN 0.548 nan 8.210 nan 0.000 0.419 120 Y N -0.006 120.548 120.300 0.423 0.000 2.327 120 Y HA 0.344 4.874 4.550 -0.034 0.000 0.325 120 Y C -0.452 175.688 175.900 0.400 0.000 0.999 120 Y CA -1.021 57.415 58.100 0.559 0.000 1.195 120 Y CB 0.662 39.559 38.460 0.729 0.000 1.132 120 Y HN 0.016 nan 8.280 nan 0.000 0.455 121 H N 6.282 125.227 119.070 -0.209 0.000 2.551 121 H HA 0.227 4.763 4.556 -0.034 0.000 0.238 121 H C -0.818 174.261 175.328 -0.414 0.000 1.345 121 H CA -0.117 55.705 56.048 -0.377 0.000 1.105 121 H CB 0.039 29.654 29.762 -0.246 0.000 1.805 121 H HN 0.824 nan 8.280 nan 0.000 0.553 122 W N -0.273 120.513 121.300 -0.857 0.000 0.996 122 W HA -0.215 4.425 4.660 -0.033 0.000 0.232 122 W C -0.296 176.265 176.519 0.071 0.000 0.967 122 W CA 0.660 57.754 57.345 -0.418 0.000 0.369 122 W CB -2.008 27.255 29.460 -0.329 0.000 1.970 122 W HN 0.568 nan 8.180 nan 0.000 1.126 123 D N 1.464 122.038 120.400 0.289 0.000 2.741 123 D HA 0.397 5.016 4.640 -0.034 0.000 0.233 123 D C 0.332 176.921 176.300 0.482 0.000 1.160 123 D CA -0.312 53.956 54.000 0.447 0.000 1.003 123 D CB -0.423 40.628 40.800 0.418 0.000 1.064 123 D HN 0.105 nan 8.370 nan 0.000 0.503 124 L N 1.066 122.644 121.223 0.591 0.000 2.514 124 L HA 0.205 4.525 4.340 -0.034 0.000 0.280 124 L C -2.327 174.558 176.870 0.024 0.000 1.223 124 L CA -1.078 53.983 54.840 0.368 0.000 0.864 124 L CB 0.217 42.455 42.059 0.298 0.000 1.118 124 L HN -0.001 nan 8.230 nan 0.000 0.494 125 P HA -0.067 nan 4.420 nan 0.000 0.264 125 P C 0.054 177.246 177.300 -0.179 0.000 1.193 125 P CA 0.292 63.211 63.100 -0.301 0.000 0.763 125 P CB 0.231 31.546 31.700 -0.641 0.000 0.810 126 F N 5.084 124.935 119.950 -0.165 0.000 2.202 126 F HA -0.223 4.284 4.527 -0.034 0.000 0.301 126 F C 2.071 177.762 175.800 -0.182 0.000 1.082 126 F CA 1.913 59.836 58.000 -0.129 0.000 1.313 126 F CB -0.688 38.274 39.000 -0.063 0.000 1.024 126 F HN 0.357 nan 8.300 nan 0.000 0.495 127 A N 0.435 123.113 122.820 -0.237 0.000 1.948 127 A HA -0.182 4.118 4.320 -0.034 0.000 0.220 127 A C 2.315 179.601 177.584 -0.497 0.000 1.177 127 A CA 1.971 53.797 52.037 -0.352 0.000 0.636 127 A CB -1.098 17.737 19.000 -0.275 0.000 0.815 127 A HN 0.504 nan 8.150 nan 0.000 0.449 128 L N -1.554 119.332 121.223 -0.562 0.000 2.179 128 L HA -0.134 4.186 4.340 -0.034 0.000 0.208 128 L C 2.750 179.356 176.870 -0.440 0.000 1.096 128 L CA 1.322 55.755 54.840 -0.677 0.000 0.779 128 L CB -0.417 41.163 42.059 -0.799 0.000 0.922 128 L HN 0.444 nan 8.230 nan 0.000 0.443 129 Q N 0.889 120.450 119.800 -0.399 0.000 2.170 129 Q HA -0.168 4.151 4.340 -0.034 0.000 0.203 129 Q C 2.105 177.901 176.000 -0.340 0.000 0.976 129 Q CA 1.587 57.209 55.803 -0.303 0.000 0.858 129 Q CB -0.319 28.259 28.738 -0.267 0.000 0.907 129 Q HN 0.471 nan 8.270 nan 0.000 0.433 130 L N -0.186 120.730 121.223 -0.510 0.000 2.265 130 L HA -0.141 4.179 4.340 -0.034 0.000 0.215 130 L C 1.543 178.277 176.870 -0.226 0.000 1.117 130 L CA 1.236 55.838 54.840 -0.397 0.000 0.782 130 L CB -0.236 41.559 42.059 -0.439 0.000 0.914 130 L HN 0.112 nan 8.230 nan 0.000 0.441 131 K N -0.337 119.935 120.400 -0.213 0.000 2.437 131 K HA 0.243 4.542 4.320 -0.034 0.000 0.205 131 K C 1.041 177.692 176.600 0.085 0.000 1.026 131 K CA 0.506 56.754 56.287 -0.064 0.000 1.153 131 K CB 0.748 33.171 32.500 -0.129 0.000 0.863 131 K HN 0.322 nan 8.250 nan 0.000 0.502 132 G N 0.580 109.386 108.800 0.010 0.000 2.213 132 G HA2 -0.268 3.672 3.960 -0.034 0.000 0.226 132 G HA3 -0.268 3.672 3.960 -0.034 0.000 0.226 132 G C 0.695 175.631 174.900 0.060 0.000 0.992 132 G CA -0.037 45.092 45.100 0.048 0.000 0.632 132 G HN 0.578 nan 8.290 nan 0.000 0.511 133 G N -0.157 108.674 108.800 0.052 0.000 2.634 133 G HA2 -0.368 3.572 3.960 -0.034 0.000 0.309 133 G HA3 -0.368 3.572 3.960 -0.034 0.000 0.309 133 G C 0.963 175.776 174.900 -0.146 0.000 1.265 133 G CA 1.296 46.353 45.100 -0.072 0.000 0.998 133 G HN 1.105 nan 8.290 nan 0.000 0.551 134 W N 1.272 122.602 121.300 0.050 0.000 2.611 134 W HA 0.326 4.966 4.660 -0.033 0.000 0.251 134 W C 2.902 179.332 176.519 -0.148 0.000 1.265 134 W CA 1.123 58.414 57.345 -0.090 0.000 1.295 134 W CB -0.238 29.120 29.460 -0.170 0.000 1.129 134 W HN 0.704 nan 8.180 nan 0.000 0.630 135 A N -0.046 122.802 122.820 0.047 0.000 2.066 135 A HA -0.098 4.202 4.320 -0.034 0.000 0.218 135 A C 1.124 178.707 177.584 -0.002 0.000 1.157 135 A CA 0.649 52.692 52.037 0.009 0.000 0.670 135 A CB -0.466 18.550 19.000 0.028 0.000 0.804 135 A HN 0.109 nan 8.150 nan 0.000 0.453 136 N N 0.172 118.842 118.700 -0.049 0.000 2.419 136 N HA 0.149 4.869 4.740 -0.034 0.000 0.264 136 N C 0.844 176.217 175.510 -0.228 0.000 1.031 136 N CA -0.237 52.741 53.050 -0.120 0.000 0.951 136 N CB 0.606 39.024 38.487 -0.115 0.000 1.101 136 N HN 0.272 nan 8.380 nan 0.000 0.488 137 R N 1.793 122.207 120.500 -0.144 0.000 2.154 137 R HA -0.129 4.190 4.340 -0.034 0.000 0.248 137 R C 0.740 176.861 176.300 -0.299 0.000 1.155 137 R CA 1.222 57.237 56.100 -0.140 0.000 0.979 137 R CB 0.195 30.459 30.300 -0.061 0.000 0.869 137 R HN 0.650 nan 8.270 nan 0.000 0.452 138 E N 0.484 120.398 120.200 -0.476 0.000 2.401 138 E HA -0.180 4.150 4.350 -0.034 0.000 0.199 138 E C 1.742 177.525 176.600 -1.362 0.000 1.023 138 E CA 0.513 56.462 56.400 -0.752 0.000 0.859 138 E CB -0.138 29.208 29.700 -0.590 0.000 0.780 138 E HN 0.430 nan 8.360 nan 0.000 0.523 139 I N 0.585 120.385 120.570 -1.283 0.000 2.567 139 I HA -0.250 3.900 4.170 -0.034 0.000 0.257 139 I C 2.107 178.063 176.117 -0.268 0.000 1.184 139 I CA 0.822 61.574 61.300 -0.913 0.000 1.451 139 I CB 0.050 37.688 38.000 -0.603 0.000 1.089 139 I HN -0.017 nan 8.210 nan 0.000 0.441 140 A N 0.043 122.742 122.820 -0.202 0.000 1.933 140 A HA -0.284 4.016 4.320 -0.034 0.000 0.218 140 A C 2.102 179.706 177.584 0.033 0.000 1.175 140 A CA 2.120 54.156 52.037 -0.002 0.000 0.628 140 A CB -0.698 18.288 19.000 -0.023 0.000 0.814 140 A HN 0.534 nan 8.150 nan 0.000 0.444 141 D N -1.074 119.270 120.400 -0.094 0.000 2.103 141 D HA -0.156 4.463 4.640 -0.034 0.000 0.199 141 D C 1.855 178.261 176.300 0.176 0.000 0.978 141 D CA 1.221 55.221 54.000 0.000 0.000 0.829 141 D CB -0.292 40.472 40.800 -0.061 0.000 0.981 141 D HN 0.573 nan 8.370 nan 0.000 0.464 142 W N 0.377 121.770 121.300 0.154 0.000 2.338 142 W HA -0.124 4.516 4.660 -0.034 0.000 0.304 142 W C 2.335 179.055 176.519 0.335 0.000 1.212 142 W CA 0.040 57.532 57.345 0.245 0.000 1.264 142 W CB -1.791 27.820 29.460 0.252 0.000 1.142 142 W HN 0.017 nan 8.180 nan 0.000 0.512 143 F N 1.179 121.336 119.950 0.345 0.000 2.206 143 F HA 0.062 4.568 4.527 -0.034 0.000 0.298 143 F C 2.351 178.139 175.800 -0.020 0.000 1.090 143 F CA 1.817 59.893 58.000 0.128 0.000 1.323 143 F CB -0.624 38.480 39.000 0.173 0.000 1.028 143 F HN -0.164 nan 8.300 nan 0.000 0.492 144 A N -0.196 122.666 122.820 0.070 0.000 1.930 144 A HA -0.209 4.091 4.320 -0.034 0.000 0.217 144 A C 2.245 179.735 177.584 -0.156 0.000 1.175 144 A CA 1.707 53.698 52.037 -0.078 0.000 0.627 144 A CB -0.904 18.110 19.000 0.023 0.000 0.815 144 A HN 0.541 nan 8.150 nan 0.000 0.443 145 E N -1.475 118.706 120.200 -0.030 0.000 2.072 145 E HA -0.228 4.101 4.350 -0.034 0.000 0.191 145 E C 1.864 178.400 176.600 -0.107 0.000 0.985 145 E CA 1.403 57.790 56.400 -0.021 0.000 0.801 145 E CB -0.340 29.427 29.700 0.111 0.000 0.750 145 E HN 0.688 nan 8.360 nan 0.000 0.452 146 Y N 1.417 121.519 120.300 -0.329 0.000 2.145 146 Y HA -0.158 4.371 4.550 -0.034 0.000 0.286 146 Y C 2.361 177.832 175.900 -0.716 0.000 1.145 146 Y CA 1.877 59.644 58.100 -0.554 0.000 1.148 146 Y CB -0.698 37.105 38.460 -1.096 0.000 0.981 146 Y HN -0.027 nan 8.280 nan 0.000 0.507 147 S N 0.619 115.623 115.700 -1.161 0.000 2.370 147 S HA -0.238 4.212 4.470 -0.034 0.000 0.226 147 S C 2.104 175.832 174.600 -1.452 0.000 1.033 147 S CA 1.512 58.776 58.200 -1.560 0.000 1.011 147 S CB -0.447 61.930 63.200 -1.372 0.000 0.852 147 S HN 0.485 nan 8.310 nan 0.000 0.457 148 R N 0.728 120.774 120.500 -0.756 0.000 2.103 148 R HA -0.116 4.204 4.340 -0.034 0.000 0.242 148 R C 2.109 178.186 176.300 -0.371 0.000 1.142 148 R CA 1.536 57.391 56.100 -0.408 0.000 0.960 148 R CB -0.507 29.678 30.300 -0.191 0.000 0.858 148 R HN 0.267 nan 8.270 nan 0.000 0.439 149 V N 1.366 121.067 119.914 -0.356 0.000 2.287 149 V HA -0.286 3.813 4.120 -0.034 0.000 0.248 149 V C 2.374 178.243 176.094 -0.374 0.000 1.053 149 V CA 1.848 63.986 62.300 -0.269 0.000 1.027 149 V CB -0.430 31.306 31.823 -0.145 0.000 0.646 149 V HN 0.358 nan 8.190 nan 0.000 0.447 150 L N -1.324 119.590 121.223 -0.514 0.000 2.017 150 L HA -0.166 4.154 4.340 -0.034 0.000 0.208 150 L C 2.539 179.302 176.870 -0.179 0.000 1.073 150 L CA 1.645 56.268 54.840 -0.361 0.000 0.745 150 L CB -0.742 41.098 42.059 -0.366 0.000 0.894 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 F N 0.582 120.294 119.950 -0.397 0.000 2.102 151 F HA -0.163 4.344 4.527 -0.034 0.000 0.298 151 F C 2.594 178.268 175.800 -0.211 0.000 1.105 151 F CA 0.879 58.638 58.000 -0.401 0.000 1.239 151 F CB -1.027 37.690 39.000 -0.472 0.000 0.991 151 F HN 0.114 nan 8.300 nan 0.000 0.474 152 E N -0.056 120.122 120.200 -0.038 0.000 2.077 152 E HA -0.189 4.141 4.350 -0.034 0.000 0.193 152 E C 1.943 178.491 176.600 -0.087 0.000 0.989 152 E CA 1.198 57.558 56.400 -0.066 0.000 0.800 152 E CB -0.209 29.438 29.700 -0.089 0.000 0.746 152 E HN 0.420 nan 8.360 nan 0.000 0.452 153 N N -0.667 117.901 118.700 -0.220 0.000 2.368 153 N HA -0.003 4.716 4.740 -0.034 0.000 0.176 153 N C 1.220 176.641 175.510 -0.148 0.000 1.021 153 N CA 0.849 53.700 53.050 -0.330 0.000 0.888 153 N CB 0.237 38.294 38.487 -0.718 0.000 0.995 153 N HN 0.160 nan 8.380 nan 0.000 0.437 154 F N -0.702 119.387 119.950 0.231 0.000 2.752 154 F HA 0.312 4.819 4.527 -0.033 0.000 0.310 154 F C 2.254 178.282 175.800 0.380 0.000 1.097 154 F CA -0.479 57.702 58.000 0.302 0.000 1.238 154 F CB 0.290 39.513 39.000 0.371 0.000 1.061 154 F HN -0.063 nan 8.300 nan 0.000 0.591 155 G N 0.753 109.868 108.800 0.526 0.000 2.598 155 G HA2 -0.212 3.728 3.960 -0.034 0.000 0.215 155 G HA3 -0.212 3.728 3.960 -0.034 0.000 0.215 155 G C 1.316 176.363 174.900 0.245 0.000 1.131 155 G CA 0.979 46.352 45.100 0.456 0.000 0.785 155 G HN 0.408 nan 8.290 nan 0.000 0.539 156 D N 0.640 121.153 120.400 0.188 0.000 2.218 156 D HA -0.097 4.522 4.640 -0.034 0.000 0.204 156 D C 2.163 178.543 176.300 0.134 0.000 0.976 156 D CA 0.721 54.794 54.000 0.121 0.000 0.853 156 D CB -0.172 40.686 40.800 0.097 0.000 0.939 156 D HN 0.365 nan 8.370 nan 0.000 0.481 157 R N -0.381 120.229 120.500 0.182 0.000 2.276 157 R HA 0.250 4.569 4.340 -0.034 0.000 0.195 157 R C 0.183 176.560 176.300 0.130 0.000 0.908 157 R CA -0.049 56.137 56.100 0.144 0.000 1.083 157 R CB 1.143 31.527 30.300 0.141 0.000 1.182 157 R HN -0.048 nan 8.270 nan 0.000 0.608 158 V N 2.767 122.788 119.914 0.177 0.000 2.406 158 V HA 0.165 4.265 4.120 -0.034 0.000 0.272 158 V C 0.467 176.674 176.094 0.189 0.000 1.043 158 V CA -0.011 62.304 62.300 0.025 0.000 0.915 158 V CB 1.573 33.233 31.823 -0.272 0.000 0.988 158 V HN 0.148 nan 8.190 nan 0.000 0.466 159 K N 2.635 123.059 120.400 0.040 0.000 2.402 159 K HA 0.310 4.610 4.320 -0.034 0.000 0.204 159 K C -0.069 176.588 176.600 0.095 0.000 1.056 159 K CA 0.002 56.396 56.287 0.177 0.000 1.069 159 K CB 0.550 33.111 32.500 0.103 0.000 0.888 159 K HN 0.521 nan 8.250 nan 0.000 0.546 160 N N 0.289 118.795 118.700 -0.324 0.000 2.448 160 N HA 0.231 4.951 4.740 -0.034 0.000 0.279 160 N C -1.292 173.828 175.510 -0.651 0.000 1.025 160 N CA -0.306 52.379 53.050 -0.610 0.000 0.898 160 N CB 1.193 38.684 38.487 -1.660 0.000 1.303 160 N HN -0.089 nan 8.380 nan 0.000 0.495 161 W N 1.930 123.076 121.300 -0.257 0.000 2.936 161 W HA 0.615 5.255 4.660 -0.033 0.000 0.338 161 W C -0.258 176.183 176.519 -0.131 0.000 1.121 161 W CA -0.506 56.720 57.345 -0.198 0.000 1.209 161 W CB 1.477 30.788 29.460 -0.248 0.000 1.420 161 W HN 0.180 nan 8.180 nan 0.000 0.516 162 I N 2.002 122.660 120.570 0.147 0.000 2.466 162 I HA 0.184 4.334 4.170 -0.034 0.000 0.289 162 I C 1.182 177.367 176.117 0.113 0.000 1.026 162 I CA -0.474 60.858 61.300 0.053 0.000 1.078 162 I CB 2.393 40.416 38.000 0.037 0.000 1.249 162 I HN 0.648 nan 8.210 nan 0.000 0.429 163 T N 4.400 119.015 114.554 0.101 0.000 2.698 163 T HA 0.142 4.472 4.350 -0.034 0.000 0.260 163 T C 0.549 175.438 174.700 0.316 0.000 1.044 163 T CA 0.795 63.066 62.100 0.285 0.000 1.149 163 T CB -0.030 69.060 68.868 0.371 0.000 0.864 163 T HN 0.347 nan 8.240 nan 0.000 0.419 164 L N 1.341 122.617 121.223 0.089 0.000 2.408 164 L HA 0.542 4.862 4.340 -0.034 0.000 0.268 164 L C -0.898 175.909 176.870 -0.105 0.000 0.986 164 L CA -1.103 53.760 54.840 0.038 0.000 0.820 164 L CB 1.907 43.860 42.059 -0.176 0.000 1.303 164 L HN 0.071 nan 8.230 nan 0.000 0.411 165 N N 2.320 120.987 118.700 -0.055 0.000 2.420 165 N HA 0.150 4.870 4.740 -0.034 0.000 0.249 165 N C -0.724 174.771 175.510 -0.026 0.000 1.033 165 N CA -0.018 52.906 53.050 -0.210 0.000 0.944 165 N CB 0.340 38.422 38.487 -0.675 0.000 1.113 165 N HN 0.585 nan 8.380 nan 0.000 0.502 166 E N 2.022 122.151 120.200 -0.117 0.000 2.291 166 E HA -0.165 4.165 4.350 -0.034 0.000 0.181 166 E C -1.792 174.755 176.600 -0.089 0.000 1.480 166 E CA 0.078 56.478 56.400 0.001 0.000 0.674 166 E CB -0.586 29.230 29.700 0.193 0.000 1.108 166 E HN 0.663 nan 8.360 nan 0.000 0.357 167 P HA -0.216 nan 4.420 nan 0.000 0.219 167 P C 1.307 178.490 177.300 -0.195 0.000 1.146 167 P CA 1.235 64.052 63.100 -0.472 0.000 0.808 167 P CB -0.078 31.071 31.700 -0.917 0.000 0.779 168 W N 1.169 122.386 121.300 -0.138 0.000 2.338 168 W HA -0.191 4.449 4.660 -0.033 0.000 0.304 168 W C 2.034 178.410 176.519 -0.239 0.000 1.212 168 W CA 1.418 58.749 57.345 -0.023 0.000 1.264 168 W CB -0.858 28.606 29.460 0.006 0.000 1.142 168 W HN -0.304 nan 8.180 nan 0.000 0.512 169 V N 0.199 120.115 119.914 0.003 0.000 2.295 169 V HA -0.343 3.757 4.120 -0.034 0.000 0.246 169 V C 2.125 177.846 176.094 -0.622 0.000 1.049 169 V CA 1.925 64.023 62.300 -0.336 0.000 1.024 169 V CB -1.462 30.210 31.823 -0.251 0.000 0.648 169 V HN 0.146 nan 8.190 nan 0.000 0.447 170 V N 0.226 119.781 119.914 -0.599 0.000 2.287 170 V HA -0.296 3.804 4.120 -0.034 0.000 0.248 170 V C 2.627 178.507 176.094 -0.357 0.000 1.053 170 V CA 2.311 64.279 62.300 -0.553 0.000 1.027 170 V CB -1.098 30.419 31.823 -0.511 0.000 0.646 170 V HN 0.574 nan 8.190 nan 0.000 0.447 171 A N -0.188 122.373 122.820 -0.431 0.000 1.843 171 A HA -0.050 4.250 4.320 -0.034 0.000 0.213 171 A C 2.091 179.376 177.584 -0.498 0.000 1.202 171 A CA 1.526 53.316 52.037 -0.412 0.000 0.607 171 A CB -0.395 18.330 19.000 -0.459 0.000 0.847 171 A HN 0.367 nan 8.150 nan 0.000 0.445 172 I N 0.009 120.044 120.570 -0.892 0.000 2.277 172 I HA -0.092 4.058 4.170 -0.034 0.000 0.243 172 I C 2.487 177.943 176.117 -1.103 0.000 1.094 172 I CA 1.030 61.635 61.300 -1.157 0.000 1.393 172 I CB -1.379 35.521 38.000 -1.833 0.000 1.078 172 I HN 0.113 nan 8.210 nan 0.000 0.417 173 V N 1.344 120.662 119.914 -0.993 0.000 2.427 173 V HA -0.103 3.996 4.120 -0.034 0.000 0.248 173 V C 2.577 178.379 176.094 -0.486 0.000 1.051 173 V CA 1.860 63.768 62.300 -0.653 0.000 1.048 173 V CB -1.415 30.008 31.823 -0.667 0.000 0.666 173 V HN 0.504 nan 8.190 nan 0.000 0.456 174 G N -1.313 107.202 108.800 -0.474 0.000 2.464 174 G HA2 -0.129 3.811 3.960 -0.034 0.000 0.217 174 G HA3 -0.129 3.811 3.960 -0.034 0.000 0.217 174 G C 1.155 175.717 174.900 -0.564 0.000 1.138 174 G CA 0.629 45.435 45.100 -0.490 0.000 0.793 174 G HN 0.667 nan 8.290 nan 0.000 0.539 175 H N -2.213 116.662 119.070 -0.326 0.000 3.440 175 H HA 0.336 4.871 4.556 -0.034 0.000 0.259 175 H C 1.520 176.707 175.328 -0.234 0.000 1.120 175 H CA -0.269 55.639 56.048 -0.232 0.000 1.191 175 H CB 0.759 30.400 29.762 -0.202 0.000 1.537 175 H HN 0.231 nan 8.280 nan 0.000 0.547 176 L N -0.935 120.139 121.223 -0.248 0.000 2.433 176 L HA 0.183 4.503 4.340 -0.034 0.000 0.200 176 L C 1.112 177.951 176.870 -0.051 0.000 1.059 176 L CA 1.244 55.953 54.840 -0.219 0.000 0.835 176 L CB -0.305 41.517 42.059 -0.394 0.000 1.076 176 L HN 0.214 nan 8.230 nan 0.000 0.481 177 Y N -0.217 119.999 120.300 -0.140 0.000 2.475 177 Y HA 0.249 4.778 4.550 -0.034 0.000 0.289 177 Y C 1.783 177.633 175.900 -0.084 0.000 1.121 177 Y CA 0.084 58.123 58.100 -0.102 0.000 1.257 177 Y CB -0.047 38.335 38.460 -0.131 0.000 1.026 177 Y HN 0.347 nan 8.280 nan 0.000 0.555 178 G N 0.443 109.248 108.800 0.009 0.000 2.168 178 G HA2 -0.300 3.639 3.960 -0.034 0.000 0.257 178 G HA3 -0.300 3.639 3.960 -0.034 0.000 0.257 178 G C 0.722 175.664 174.900 0.070 0.000 0.997 178 G CA 0.576 45.672 45.100 -0.007 0.000 0.708 178 G HN 0.299 nan 8.290 nan 0.000 0.520 179 V N -0.645 119.293 119.914 0.041 0.000 2.788 179 V HA 0.139 4.239 4.120 -0.034 0.000 0.251 179 V C 1.324 177.558 176.094 0.234 0.000 1.068 179 V CA 1.585 63.972 62.300 0.145 0.000 1.090 179 V CB -0.231 31.625 31.823 0.055 0.000 0.710 179 V HN 0.666 nan 8.190 nan 0.000 0.467 180 H N -1.321 117.590 119.070 -0.265 0.000 2.710 180 H HA 0.660 5.196 4.556 -0.034 0.000 0.361 180 H C 0.291 174.731 175.328 -1.480 0.000 1.175 180 H CA -0.680 54.972 56.048 -0.660 0.000 1.206 180 H CB 1.512 31.065 29.762 -0.349 0.000 1.750 180 H HN 0.317 nan 8.280 nan 0.000 0.553 181 A N 2.251 123.785 122.820 -2.143 0.000 2.561 181 A HA 0.013 4.313 4.320 -0.034 0.000 0.234 181 A C -1.670 175.434 177.584 -0.801 0.000 1.055 181 A CA -0.766 50.270 52.037 -1.669 0.000 0.756 181 A CB -0.179 17.841 19.000 -1.633 0.000 0.986 181 A HN 0.591 nan 8.150 nan 0.000 0.505 182 P HA 0.149 nan 4.420 nan 0.000 0.257 182 P C 0.678 177.820 177.300 -0.264 0.000 1.325 182 P CA 0.872 63.736 63.100 -0.394 0.000 0.850 182 P CB -0.021 31.541 31.700 -0.229 0.000 1.324 183 G N 0.445 109.018 108.800 -0.379 0.000 2.212 183 G HA2 -0.276 3.664 3.960 -0.034 0.000 0.255 183 G HA3 -0.276 3.664 3.960 -0.034 0.000 0.255 183 G C -0.280 174.602 174.900 -0.031 0.000 1.062 183 G CA 0.130 45.216 45.100 -0.023 0.000 0.815 183 G HN 0.458 nan 8.290 nan 0.000 0.497 184 M N -0.387 119.128 119.600 -0.142 0.000 2.478 184 M HA 0.728 5.188 4.480 -0.034 0.000 0.327 184 M C 0.297 176.574 176.300 -0.039 0.000 1.187 184 M CA -0.918 54.342 55.300 -0.067 0.000 1.022 184 M CB 0.919 33.484 32.600 -0.058 0.000 1.629 184 M HN 0.127 nan 8.290 nan 0.000 0.461 185 R N 2.765 123.265 120.500 0.000 0.000 2.494 185 R HA 0.291 4.610 4.340 -0.034 0.000 0.284 185 R C -1.591 174.720 176.300 0.017 0.000 1.525 185 R CA -0.458 55.650 56.100 0.013 0.000 1.460 185 R CB 0.458 30.779 30.300 0.035 0.000 1.134 185 R HN 0.569 nan 8.270 nan 0.000 0.592 186 D N 2.608 123.016 120.400 0.013 0.000 2.763 186 D HA 0.104 4.724 4.640 -0.034 0.000 0.235 186 D C 0.309 176.613 176.300 0.007 0.000 1.334 186 D CA -0.480 53.541 54.000 0.033 0.000 0.950 186 D CB 1.769 42.602 40.800 0.055 0.000 1.433 186 D HN 0.321 nan 8.370 nan 0.000 0.580 187 I N 3.637 124.182 120.570 -0.043 0.000 2.546 187 I HA -0.201 3.948 4.170 -0.034 0.000 0.255 187 I C 1.001 177.012 176.117 -0.176 0.000 1.163 187 I CA 0.856 62.022 61.300 -0.224 0.000 1.457 187 I CB 0.169 37.817 38.000 -0.588 0.000 1.092 187 I HN 0.414 nan 8.210 nan 0.000 0.434 188 Y N -0.365 119.859 120.300 -0.127 0.000 2.220 188 Y HA -0.156 4.374 4.550 -0.034 0.000 0.291 188 Y C 2.431 178.339 175.900 0.014 0.000 1.129 188 Y CA 1.289 59.392 58.100 0.006 0.000 1.161 188 Y CB -0.859 37.614 38.460 0.022 0.000 0.997 188 Y HN -0.068 nan 8.280 nan 0.000 0.522 189 V N -0.113 119.885 119.914 0.140 0.000 2.343 189 V HA -0.338 3.762 4.120 -0.034 0.000 0.247 189 V C 2.522 178.570 176.094 -0.076 0.000 1.051 189 V CA 1.753 64.078 62.300 0.042 0.000 1.036 189 V CB -1.389 30.470 31.823 0.060 0.000 0.654 189 V HN 0.456 nan 8.190 nan 0.000 0.451 190 A N -0.548 122.206 122.820 -0.109 0.000 1.908 190 A HA -0.196 4.103 4.320 -0.034 0.000 0.218 190 A C 2.037 179.384 177.584 -0.394 0.000 1.181 190 A CA 1.929 53.787 52.037 -0.299 0.000 0.627 190 A CB -0.716 18.065 19.000 -0.365 0.000 0.818 190 A HN 0.492 nan 8.150 nan 0.000 0.445 191 F N -0.438 119.414 119.950 -0.164 0.000 2.259 191 F HA -0.009 4.498 4.527 -0.034 0.000 0.298 191 F C 2.512 178.255 175.800 -0.096 0.000 1.088 191 F CA 1.190 59.097 58.000 -0.156 0.000 1.358 191 F CB -0.129 38.759 39.000 -0.188 0.000 1.040 191 F HN 0.089 nan 8.300 nan 0.000 0.505 192 R N 0.013 120.562 120.500 0.080 0.000 2.096 192 R HA -0.122 4.198 4.340 -0.034 0.000 0.235 192 R C 2.432 178.762 176.300 0.050 0.000 1.127 192 R CA 1.137 57.290 56.100 0.087 0.000 0.968 192 R CB -0.666 29.680 30.300 0.077 0.000 0.861 192 R HN 0.264 nan 8.270 nan 0.000 0.440 193 A N 0.695 123.456 122.820 -0.097 0.000 1.902 193 A HA -0.111 4.188 4.320 -0.034 0.000 0.217 193 A C 2.340 179.866 177.584 -0.097 0.000 1.181 193 A CA 1.308 53.251 52.037 -0.157 0.000 0.623 193 A CB -0.587 18.116 19.000 -0.496 0.000 0.818 193 A HN 0.105 nan 8.150 nan 0.000 0.443 194 V N -0.375 119.474 119.914 -0.108 0.000 2.252 194 V HA -0.344 3.755 4.120 -0.034 0.000 0.249 194 V C 2.516 178.740 176.094 0.218 0.000 1.056 194 V CA 2.728 65.055 62.300 0.045 0.000 1.022 194 V CB -0.980 30.788 31.823 -0.091 0.000 0.641 194 V HN 0.831 nan 8.190 nan 0.000 0.445 195 H N 0.448 119.595 119.070 0.128 0.000 2.357 195 H HA -0.070 4.465 4.556 -0.034 0.000 0.301 195 H C 2.207 177.632 175.328 0.162 0.000 1.082 195 H CA 1.846 58.027 56.048 0.223 0.000 1.342 195 H CB -0.076 29.816 29.762 0.216 0.000 1.389 195 H HN 0.356 nan 8.280 nan 0.000 0.511 196 N N 0.056 118.837 118.700 0.134 0.000 2.244 196 N HA -0.095 4.625 4.740 -0.034 0.000 0.183 196 N C 2.005 177.570 175.510 0.092 0.000 1.016 196 N CA 0.741 53.845 53.050 0.089 0.000 0.866 196 N CB -0.178 38.395 38.487 0.144 0.000 0.980 196 N HN 0.359 nan 8.380 nan 0.000 0.430 197 L N 0.534 121.764 121.223 0.011 0.000 2.046 197 L HA -0.115 4.205 4.340 -0.034 0.000 0.208 197 L C 2.214 179.046 176.870 -0.063 0.000 1.077 197 L CA 0.879 55.595 54.840 -0.207 0.000 0.747 197 L CB -0.377 41.447 42.059 -0.391 0.000 0.896 197 L HN 0.108 nan 8.230 nan 0.000 0.432 198 L N -0.878 120.380 121.223 0.058 0.000 2.046 198 L HA -0.207 4.113 4.340 -0.034 0.000 0.208 198 L C 2.821 179.721 176.870 0.050 0.000 1.077 198 L CA 1.282 56.179 54.840 0.094 0.000 0.747 198 L CB -0.384 41.735 42.059 0.100 0.000 0.896 198 L HN 0.173 nan 8.230 nan 0.000 0.432 199 R N -0.403 120.067 120.500 -0.050 0.000 2.096 199 R HA -0.138 4.182 4.340 -0.034 0.000 0.235 199 R C 2.398 178.715 176.300 0.029 0.000 1.127 199 R CA 1.294 57.367 56.100 -0.044 0.000 0.968 199 R CB -0.484 29.761 30.300 -0.093 0.000 0.861 199 R HN 0.364 nan 8.270 nan 0.000 0.440 200 A N 0.568 123.421 122.820 0.056 0.000 1.873 200 A HA -0.236 4.063 4.320 -0.034 0.000 0.215 200 A C 1.965 179.647 177.584 0.163 0.000 1.186 200 A CA 1.827 53.935 52.037 0.118 0.000 0.616 200 A CB -0.802 18.225 19.000 0.044 0.000 0.823 200 A HN 0.506 nan 8.150 nan 0.000 0.442 201 H N 0.176 119.222 119.070 -0.040 0.000 2.289 201 H HA -0.067 4.468 4.556 -0.034 0.000 0.296 201 H C 2.065 177.428 175.328 0.059 0.000 1.091 201 H CA 2.510 58.571 56.048 0.022 0.000 1.274 201 H CB -0.367 29.352 29.762 -0.072 0.000 1.364 201 H HN 0.364 nan 8.280 nan 0.000 0.490 202 A N 0.735 123.451 122.820 -0.174 0.000 1.902 202 A HA -0.166 4.133 4.320 -0.034 0.000 0.217 202 A C 2.525 180.029 177.584 -0.133 0.000 1.181 202 A CA 1.630 53.538 52.037 -0.216 0.000 0.623 202 A CB -0.757 18.222 19.000 -0.035 0.000 0.818 202 A HN 0.537 nan 8.150 nan 0.000 0.443 203 R N -0.548 119.935 120.500 -0.028 0.000 2.092 203 R HA -0.073 4.247 4.340 -0.034 0.000 0.231 203 R C 2.286 178.602 176.300 0.025 0.000 1.119 203 R CA 1.233 57.340 56.100 0.011 0.000 0.970 203 R CB -0.345 29.984 30.300 0.048 0.000 0.864 203 R HN 0.468 nan 8.270 nan 0.000 0.440 204 A N 0.093 122.952 122.820 0.065 0.000 1.933 204 A HA -0.101 4.199 4.320 -0.034 0.000 0.218 204 A C 2.184 179.816 177.584 0.079 0.000 1.175 204 A CA 1.466 53.549 52.037 0.076 0.000 0.628 204 A CB -0.394 18.689 19.000 0.140 0.000 0.814 204 A HN 0.212 nan 8.150 nan 0.000 0.444 205 V N 0.169 120.025 119.914 -0.098 0.000 2.358 205 V HA -0.268 3.832 4.120 -0.034 0.000 0.246 205 V C 2.401 178.482 176.094 -0.022 0.000 1.047 205 V CA 2.266 64.490 62.300 -0.127 0.000 1.035 205 V CB -0.707 30.948 31.823 -0.280 0.000 0.658 205 V HN 0.541 nan 8.190 nan 0.000 0.452 206 K N -0.095 120.285 120.400 -0.033 0.000 2.063 206 K HA -0.167 4.133 4.320 -0.034 0.000 0.208 206 K C 2.080 178.680 176.600 -0.000 0.000 1.048 206 K CA 1.618 57.895 56.287 -0.017 0.000 0.928 206 K CB -0.478 32.011 32.500 -0.020 0.000 0.713 206 K HN 0.349 nan 8.250 nan 0.000 0.442 207 V N 1.079 121.018 119.914 0.042 0.000 2.343 207 V HA -0.240 3.860 4.120 -0.034 0.000 0.247 207 V C 1.971 178.086 176.094 0.034 0.000 1.051 207 V CA 1.641 63.980 62.300 0.066 0.000 1.036 207 V CB -0.551 31.339 31.823 0.112 0.000 0.654 207 V HN 0.212 nan 8.190 nan 0.000 0.451 208 F N 1.636 121.464 119.950 -0.203 0.000 2.063 208 F HA -0.249 4.257 4.527 -0.034 0.000 0.298 208 F C 2.601 178.127 175.800 -0.456 0.000 1.109 208 F CA 1.845 59.392 58.000 -0.755 0.000 1.212 208 F CB -0.279 38.199 39.000 -0.870 0.000 0.973 208 F HN 0.005 nan 8.300 nan 0.000 0.480 209 R N 0.614 120.995 120.500 -0.198 0.000 2.139 209 R HA -0.144 4.176 4.340 -0.034 0.000 0.243 209 R C 1.753 177.905 176.300 -0.246 0.000 1.145 209 R CA 1.365 57.337 56.100 -0.215 0.000 0.976 209 R CB -1.117 29.136 30.300 -0.078 0.000 0.866 209 R HN 0.426 nan 8.270 nan 0.000 0.449 210 E N -0.685 119.393 120.200 -0.204 0.000 2.474 210 E HA 0.027 4.356 4.350 -0.034 0.000 0.194 210 E C 1.289 177.775 176.600 -0.190 0.000 1.041 210 E CA 0.978 57.283 56.400 -0.158 0.000 0.874 210 E CB 0.417 30.062 29.700 -0.093 0.000 0.914 210 E HN 0.511 nan 8.360 nan 0.000 0.498 211 T N -3.307 111.070 114.554 -0.295 0.000 2.954 211 T HA 0.221 4.550 4.350 -0.034 0.000 0.252 211 T C 0.682 175.157 174.700 -0.374 0.000 0.983 211 T CA -0.176 61.766 62.100 -0.263 0.000 0.941 211 T CB 0.398 69.181 68.868 -0.142 0.000 1.141 211 T HN -0.146 nan 8.240 nan 0.000 0.500 212 V N 2.181 121.692 119.914 -0.672 0.000 2.409 212 V HA 0.751 4.851 4.120 -0.034 0.000 0.291 212 V C 0.148 175.920 176.094 -0.537 0.000 1.020 212 V CA -1.232 60.660 62.300 -0.679 0.000 0.848 212 V CB 0.948 32.068 31.823 -1.172 0.000 0.990 212 V HN 0.616 nan 8.190 nan 0.000 0.430 213 K N 1.530 121.761 120.400 -0.281 0.000 2.297 213 K HA 0.518 4.818 4.320 -0.034 0.000 0.286 213 K C 0.748 177.270 176.600 -0.130 0.000 1.053 213 K CA 0.368 56.545 56.287 -0.184 0.000 0.940 213 K CB -0.388 32.050 32.500 -0.104 0.000 1.019 213 K HN 1.786 nan 8.250 nan 0.000 0.475 214 D N 0.277 120.614 120.400 -0.104 0.000 2.772 214 D HA -0.052 4.568 4.640 -0.034 0.000 0.233 214 D C 0.655 176.966 176.300 0.018 0.000 1.143 214 D CA 1.467 55.452 54.000 -0.026 0.000 0.700 214 D CB -1.630 nan 40.800 nan 0.000 1.076 214 D HN 1.504 nan 8.370 nan 0.000 0.430 215 G N -1.116 107.673 108.800 -0.018 0.000 2.462 215 G HA2 0.615 4.555 3.960 -0.034 0.000 0.319 215 G HA3 0.615 4.555 3.960 -0.034 0.000 0.319 215 G C -0.164 174.997 174.900 0.435 0.000 1.171 215 G CA -0.427 44.805 45.100 0.220 0.000 0.920 215 G HN 0.317 nan 8.290 nan 0.000 0.499 216 K N 0.261 120.953 120.400 0.487 0.000 2.345 216 K HA 0.542 4.842 4.320 -0.034 0.000 0.255 216 K C -1.257 175.443 176.600 0.168 0.000 0.934 216 K CA -0.583 55.915 56.287 0.351 0.000 0.801 216 K CB 2.565 35.248 32.500 0.305 0.000 1.137 216 K HN 0.458 nan 8.250 nan 0.000 0.424 217 I N 0.530 121.007 120.570 -0.154 0.000 2.647 217 I HA 0.688 4.837 4.170 -0.034 0.000 0.295 217 I C -0.250 175.437 176.117 -0.717 0.000 1.078 217 I CA -0.239 60.727 61.300 -0.556 0.000 1.048 217 I CB 2.063 39.332 38.000 -1.218 0.000 1.239 217 I HN 0.707 nan 8.210 nan 0.000 0.421 218 G N 6.226 114.383 108.800 -1.072 0.000 2.947 218 G HA2 0.658 4.597 3.960 -0.034 0.000 0.293 218 G HA3 0.658 4.597 3.960 -0.034 0.000 0.293 218 G C -1.892 172.652 174.900 -0.593 0.000 1.243 218 G CA -0.560 43.797 45.100 -1.239 0.000 0.802 218 G HN 0.718 nan 8.290 nan 0.000 0.560 219 I N -1.037 119.219 120.570 -0.524 0.000 2.918 219 I HA 0.632 4.782 4.170 -0.034 0.000 0.301 219 I C -1.588 174.113 176.117 -0.694 0.000 1.312 219 I CA -0.916 60.078 61.300 -0.510 0.000 1.007 219 I CB 2.260 39.881 38.000 -0.631 0.000 1.281 219 I HN 0.383 nan 8.210 nan 0.000 0.440 220 V N 6.493 125.941 119.914 -0.777 0.000 2.495 220 V HA 0.538 4.638 4.120 -0.034 0.000 0.298 220 V C -0.912 174.687 176.094 -0.824 0.000 1.031 220 V CA -0.299 61.642 62.300 -0.598 0.000 0.871 220 V CB 1.624 33.292 31.823 -0.258 0.000 0.988 220 V HN 0.473 nan 8.190 nan 0.000 0.432 221 F N 3.879 123.853 119.950 0.039 0.000 2.532 221 F HA 0.502 5.009 4.527 -0.034 0.000 0.321 221 F C 0.666 176.535 175.800 0.116 0.000 1.089 221 F CA -0.969 57.067 58.000 0.059 0.000 0.926 221 F CB 1.489 40.580 39.000 0.152 0.000 1.168 221 F HN 0.557 nan 8.300 nan 0.000 0.459 222 N N 2.327 121.198 118.700 0.284 0.000 2.482 222 N HA 0.230 4.950 4.740 -0.034 0.000 0.260 222 N C -1.278 174.354 175.510 0.203 0.000 1.236 222 N CA -0.233 52.943 53.050 0.209 0.000 0.938 222 N CB 0.914 39.480 38.487 0.131 0.000 1.128 222 N HN 0.680 nan 8.380 nan 0.000 0.448 223 N N -0.720 118.107 118.700 0.212 0.000 2.371 223 N HA 0.357 5.077 4.740 -0.034 0.000 0.280 223 N C -1.076 174.560 175.510 0.209 0.000 1.084 223 N CA -0.682 52.528 53.050 0.267 0.000 0.892 223 N CB 2.272 41.045 38.487 0.477 0.000 1.653 223 N HN 0.759 nan 8.380 nan 0.000 0.480 224 G N 0.109 108.966 108.800 0.094 0.000 2.481 224 G HA2 0.409 4.349 3.960 -0.034 0.000 0.315 224 G HA3 0.409 4.349 3.960 -0.034 0.000 0.315 224 G C -1.701 173.116 174.900 -0.138 0.000 1.231 224 G CA -0.283 44.727 45.100 -0.150 0.000 0.968 224 G HN 0.434 nan 8.290 nan 0.000 0.482 225 Y N 1.871 122.083 120.300 -0.147 0.000 2.477 225 Y HA 0.612 5.142 4.550 -0.033 0.000 0.349 225 Y C -1.063 174.558 175.900 -0.466 0.000 0.977 225 Y CA -2.165 55.787 58.100 -0.248 0.000 1.214 225 Y CB 0.010 38.462 38.460 -0.013 0.000 1.124 225 Y HN 0.264 nan 8.280 nan 0.000 0.521 226 F N 4.548 124.263 119.950 -0.391 0.000 2.408 226 F HA 0.447 4.955 4.527 -0.033 0.000 0.344 226 F C 0.196 175.613 175.800 -0.638 0.000 1.112 226 F CA -0.454 57.322 58.000 -0.374 0.000 1.096 226 F CB 1.138 40.031 39.000 -0.179 0.000 1.129 226 F HN 0.383 nan 8.300 nan 0.000 0.486 227 E N 4.173 124.181 120.200 -0.319 0.000 2.266 227 E HA 0.340 4.669 4.350 -0.034 0.000 0.268 227 E C -2.632 173.897 176.600 -0.118 0.000 0.879 227 E CA -2.388 53.823 56.400 -0.314 0.000 0.762 227 E CB 2.359 31.834 29.700 -0.376 0.000 1.199 227 E HN 0.197 nan 8.360 nan 0.000 0.422 228 P HA 0.056 nan 4.420 nan 0.000 0.280 228 P C -0.150 177.139 177.300 -0.018 0.000 1.244 228 P CA 0.056 63.137 63.100 -0.032 0.000 0.784 228 P CB 1.407 33.099 31.700 -0.015 0.000 0.913 229 A N 3.162 125.980 122.820 -0.003 0.000 2.015 229 A HA 0.016 4.316 4.320 -0.034 0.000 0.219 229 A C 1.146 178.738 177.584 0.014 0.000 1.163 229 A CA 1.712 53.755 52.037 0.010 0.000 0.646 229 A CB -0.622 18.390 19.000 0.020 0.000 0.806 229 A HN 0.748 nan 8.150 nan 0.000 0.448 230 S N -2.891 112.816 115.700 0.012 0.000 2.776 230 S HA 0.492 4.942 4.470 -0.034 0.000 0.292 230 S C -0.238 174.368 174.600 0.010 0.000 1.187 230 S CA -0.519 57.689 58.200 0.013 0.000 0.834 230 S CB 0.713 63.922 63.200 0.016 0.000 1.199 230 S HN 0.017 nan 8.310 nan 0.000 0.514 231 E N 0.607 120.813 120.200 0.009 0.000 2.465 231 E HA 0.203 4.533 4.350 -0.034 0.000 0.191 231 E C -0.326 176.274 176.600 0.000 0.000 1.053 231 E CA 0.056 56.460 56.400 0.007 0.000 0.869 231 E CB -0.074 29.633 29.700 0.010 0.000 0.977 231 E HN 0.461 nan 8.360 nan 0.000 0.483 232 K N 1.467 121.865 120.400 -0.003 0.000 2.489 232 K HA -0.068 4.232 4.320 -0.034 0.000 0.278 232 K C 1.493 178.077 176.600 -0.027 0.000 1.000 232 K CA 0.137 56.413 56.287 -0.018 0.000 1.012 232 K CB 0.599 33.088 32.500 -0.019 0.000 0.903 232 K HN 0.180 nan 8.250 nan 0.000 0.485 233 E N 3.425 123.599 120.200 -0.044 0.000 2.130 233 E HA -0.292 4.038 4.350 -0.034 0.000 0.196 233 E C 1.212 177.773 176.600 -0.066 0.000 0.998 233 E CA 1.556 57.927 56.400 -0.048 0.000 0.806 233 E CB -0.045 29.622 29.700 -0.056 0.000 0.738 233 E HN 0.681 nan 8.360 nan 0.000 0.459 234 E N 1.335 121.461 120.200 -0.123 0.000 2.204 234 E HA -0.224 4.105 4.350 -0.034 0.000 0.194 234 E C 1.100 177.691 176.600 -0.015 0.000 0.989 234 E CA 1.423 57.719 56.400 -0.174 0.000 0.824 234 E CB -0.202 29.201 29.700 -0.496 0.000 0.756 234 E HN 0.311 nan 8.360 nan 0.000 0.477 235 D N 1.210 121.616 120.400 0.010 0.000 2.123 235 D HA 0.017 4.636 4.640 -0.034 0.000 0.200 235 D C 2.220 178.531 176.300 0.018 0.000 0.976 235 D CA 0.798 54.820 54.000 0.037 0.000 0.831 235 D CB -0.208 40.608 40.800 0.027 0.000 0.974 235 D HN 0.256 nan 8.370 nan 0.000 0.469 236 I N 0.577 121.154 120.570 0.010 0.000 2.286 236 I HA -0.215 3.934 4.170 -0.034 0.000 0.248 236 I C 2.287 178.423 176.117 0.032 0.000 1.115 236 I CA 1.005 62.316 61.300 0.019 0.000 1.392 236 I CB -0.098 37.913 38.000 0.019 0.000 1.065 236 I HN -0.096 nan 8.210 nan 0.000 0.418 237 R N 0.697 121.212 120.500 0.025 0.000 2.115 237 R HA -0.038 4.282 4.340 -0.034 0.000 0.226 237 R C 2.443 178.786 176.300 0.072 0.000 1.100 237 R CA 1.166 57.293 56.100 0.044 0.000 0.980 237 R CB -0.376 29.933 30.300 0.016 0.000 0.875 237 R HN 0.343 nan 8.270 nan 0.000 0.445 238 A N 0.760 123.616 122.820 0.059 0.000 1.933 238 A HA -0.101 4.199 4.320 -0.034 0.000 0.218 238 A C 2.302 179.889 177.584 0.006 0.000 1.175 238 A CA 1.210 53.275 52.037 0.047 0.000 0.628 238 A CB -0.420 18.596 19.000 0.026 0.000 0.814 238 A HN 0.101 nan 8.150 nan 0.000 0.444 239 V N 0.097 120.006 119.914 -0.008 0.000 2.295 239 V HA -0.268 3.832 4.120 -0.034 0.000 0.246 239 V C 2.647 178.756 176.094 0.026 0.000 1.049 239 V CA 2.197 64.481 62.300 -0.027 0.000 1.024 239 V CB -0.787 31.039 31.823 0.005 0.000 0.648 239 V HN 0.522 nan 8.190 nan 0.000 0.447 240 R N -1.024 119.529 120.500 0.087 0.000 2.081 240 R HA -0.188 4.132 4.340 -0.034 0.000 0.235 240 R C 2.256 178.619 176.300 0.106 0.000 1.131 240 R CA 2.009 58.191 56.100 0.137 0.000 0.960 240 R CB -0.583 29.797 30.300 0.132 0.000 0.856 240 R HN 0.553 nan 8.270 nan 0.000 0.436 241 F N 1.455 121.382 119.950 -0.039 0.000 2.075 241 F HA -0.236 4.271 4.527 -0.034 0.000 0.297 241 F C 2.266 177.992 175.800 -0.123 0.000 1.113 241 F CA 1.487 59.440 58.000 -0.078 0.000 1.218 241 F CB -0.107 38.816 39.000 -0.128 0.000 0.984 241 F HN -0.133 nan 8.300 nan 0.000 0.472 242 M N -0.182 119.250 119.600 -0.280 0.000 2.108 242 M HA -0.242 4.217 4.480 -0.034 0.000 0.261 242 M C 2.301 178.246 176.300 -0.591 0.000 1.066 242 M CA 2.055 56.944 55.300 -0.685 0.000 1.107 242 M CB -1.984 29.807 32.600 -1.348 0.000 1.356 242 M HN 0.393 nan 8.290 nan 0.000 0.406 243 H N 0.410 119.286 119.070 -0.324 0.000 2.353 243 H HA -0.089 4.446 4.556 -0.034 0.000 0.300 243 H C 1.986 177.213 175.328 -0.169 0.000 1.090 243 H CA 2.087 58.109 56.048 -0.043 0.000 1.327 243 H CB -0.056 29.814 29.762 0.181 0.000 1.383 243 H HN 0.465 nan 8.280 nan 0.000 0.508 244 Q N -1.408 118.202 119.800 -0.318 0.000 2.119 244 Q HA -0.105 4.215 4.340 -0.034 0.000 0.201 244 Q C 1.812 177.623 176.000 -0.314 0.000 0.972 244 Q CA 1.348 56.951 55.803 -0.334 0.000 0.847 244 Q CB -0.082 28.560 28.738 -0.159 0.000 0.903 244 Q HN 0.460 nan 8.270 nan 0.000 0.433 245 F N 1.368 120.952 119.950 -0.610 0.000 2.147 245 F HA 0.000 4.507 4.527 -0.033 0.000 0.291 245 F C 1.456 177.028 175.800 -0.379 0.000 1.093 245 F CA 1.182 58.889 58.000 -0.488 0.000 1.263 245 F CB -0.088 38.428 39.000 -0.807 0.000 1.036 245 F HN -0.053 nan 8.300 nan 0.000 0.481 246 N N 0.074 118.339 118.700 -0.724 0.000 2.376 246 N HA -0.029 4.691 4.740 -0.034 0.000 0.177 246 N C 0.075 175.136 175.510 -0.749 0.000 1.024 246 N CA 0.459 52.808 53.050 -1.168 0.000 0.893 246 N CB -0.182 37.882 38.487 -0.704 0.000 0.980 246 N HN 0.195 nan 8.380 nan 0.000 0.439 247 N N -0.451 118.000 118.700 -0.414 0.000 2.643 247 N HA 0.083 4.802 4.740 -0.034 0.000 0.305 247 N C 0.898 176.190 175.510 -0.363 0.000 1.283 247 N CA -0.517 52.372 53.050 -0.269 0.000 0.946 247 N CB -0.110 38.267 38.487 -0.184 0.000 1.149 247 N HN 0.069 nan 8.380 nan 0.000 0.600 248 Y N -0.954 119.292 120.300 -0.090 0.000 2.298 248 Y HA 0.039 4.569 4.550 -0.034 0.000 0.287 248 Y C -1.228 174.425 175.900 -0.412 0.000 1.164 248 Y CA 0.810 58.682 58.100 -0.381 0.000 1.229 248 Y CB -2.205 36.118 38.460 -0.227 0.000 0.977 248 Y HN 0.433 nan 8.280 nan 0.000 0.538 249 P HA -0.179 nan 4.420 nan 0.000 0.219 249 P C 1.813 178.990 177.300 -0.204 0.000 1.146 249 P CA 1.203 64.205 63.100 -0.163 0.000 0.808 249 P CB -0.081 31.488 31.700 -0.219 0.000 0.779 250 L N -1.876 119.174 121.223 -0.289 0.000 2.127 250 L HA -0.143 4.177 4.340 -0.034 0.000 0.211 250 L C 1.689 178.236 176.870 -0.538 0.000 1.089 250 L CA 2.054 56.687 54.840 -0.346 0.000 0.757 250 L CB -0.974 40.806 42.059 -0.465 0.000 0.899 250 L HN -0.108 nan 8.230 nan 0.000 0.434 251 F N -2.340 117.471 119.950 -0.231 0.000 2.602 251 F HA 0.163 4.670 4.527 -0.034 0.000 0.284 251 F C 1.984 177.588 175.800 -0.326 0.000 1.111 251 F CA 0.227 58.078 58.000 -0.248 0.000 1.405 251 F CB -0.224 38.619 39.000 -0.262 0.000 1.121 251 F HN -0.156 nan 8.300 nan 0.000 0.603 252 L N -0.250 120.774 121.223 -0.332 0.000 2.270 252 L HA -0.074 4.246 4.340 -0.034 0.000 0.210 252 L C 2.262 178.802 176.870 -0.550 0.000 1.104 252 L CA 0.568 55.143 54.840 -0.442 0.000 0.804 252 L CB -0.507 41.152 42.059 -0.668 0.000 0.937 252 L HN 0.244 nan 8.230 nan 0.000 0.450 253 N N 0.508 118.985 118.700 -0.371 0.000 2.069 253 N HA -0.155 4.564 4.740 -0.034 0.000 0.191 253 N C -0.737 174.734 175.510 -0.066 0.000 1.031 253 N CA 1.579 54.604 53.050 -0.043 0.000 0.852 253 N CB -0.574 37.979 38.487 0.111 0.000 1.018 253 N HN 0.146 nan 8.380 nan 0.000 0.423 254 P HA -0.090 nan 4.420 nan 0.000 0.214 254 P C 1.553 178.773 177.300 -0.133 0.000 1.163 254 P CA 1.095 64.067 63.100 -0.214 0.000 0.883 254 P CB 0.031 31.524 31.700 -0.345 0.000 0.788 255 I N -2.815 117.660 120.570 -0.158 0.000 2.226 255 I HA -0.264 3.886 4.170 -0.034 0.000 0.245 255 I C 2.059 177.997 176.117 -0.297 0.000 1.100 255 I CA 1.733 62.894 61.300 -0.231 0.000 1.374 255 I CB -0.469 37.352 38.000 -0.299 0.000 1.057 255 I HN -0.022 nan 8.210 nan 0.000 0.413 256 Y N -0.199 120.066 120.300 -0.057 0.000 2.476 256 Y HA 0.101 4.630 4.550 -0.034 0.000 0.283 256 Y C 2.262 178.207 175.900 0.075 0.000 1.109 256 Y CA 0.418 58.538 58.100 0.034 0.000 1.246 256 Y CB 0.255 38.782 38.460 0.112 0.000 1.068 256 Y HN -0.057 nan 8.280 nan 0.000 0.552 257 R N -1.294 119.324 120.500 0.197 0.000 2.419 257 R HA 0.277 4.597 4.340 -0.034 0.000 0.235 257 R C 1.088 177.434 176.300 0.077 0.000 0.899 257 R CA 0.614 56.809 56.100 0.157 0.000 1.048 257 R CB 1.009 31.429 30.300 0.199 0.000 1.182 257 R HN 0.260 nan 8.270 nan 0.000 0.544 258 G N 1.795 110.611 108.800 0.027 0.000 2.136 258 G HA2 -0.238 3.701 3.960 -0.034 0.000 0.242 258 G HA3 -0.238 3.701 3.960 -0.034 0.000 0.242 258 G C -0.449 174.451 174.900 -0.001 0.000 0.989 258 G CA 0.504 45.604 45.100 -0.001 0.000 0.682 258 G HN 0.364 nan 8.290 nan 0.000 0.522 259 D N -1.947 118.445 120.400 -0.013 0.000 2.622 259 D HA 0.494 5.113 4.640 -0.034 0.000 0.255 259 D C -0.290 175.968 176.300 -0.069 0.000 1.246 259 D CA -0.639 53.369 54.000 0.013 0.000 0.795 259 D CB 0.660 41.531 40.800 0.118 0.000 1.369 259 D HN -0.056 nan 8.370 nan 0.000 0.425 260 Y N 0.473 120.833 120.300 0.100 0.000 2.426 260 Y HA 0.274 4.804 4.550 -0.034 0.000 0.344 260 Y C -1.393 174.525 175.900 0.029 0.000 1.256 260 Y CA -1.003 57.099 58.100 0.004 0.000 1.451 260 Y CB -0.121 38.286 38.460 -0.088 0.000 1.342 260 Y HN 0.089 nan 8.280 nan 0.000 0.600 261 P HA -0.058 nan 4.420 nan 0.000 0.267 261 P C 0.501 177.876 177.300 0.124 0.000 1.200 261 P CA 0.026 63.204 63.100 0.131 0.000 0.772 261 P CB 0.643 32.391 31.700 0.079 0.000 0.855 262 E N 3.873 124.138 120.200 0.108 0.000 2.110 262 E HA -0.159 4.170 4.350 -0.034 0.000 0.193 262 E C 1.424 178.084 176.600 0.101 0.000 0.988 262 E CA 1.718 58.175 56.400 0.096 0.000 0.804 262 E CB -1.027 28.721 29.700 0.081 0.000 0.745 262 E HN 0.440 nan 8.360 nan 0.000 0.458 263 L N 0.808 122.104 121.223 0.122 0.000 2.141 263 L HA -0.095 4.224 4.340 -0.034 0.000 0.209 263 L C 2.763 179.785 176.870 0.253 0.000 1.094 263 L CA 0.704 55.661 54.840 0.194 0.000 0.763 263 L CB -0.353 41.858 42.059 0.253 0.000 0.908 263 L HN -0.009 nan 8.230 nan 0.000 0.437 264 V N 0.212 120.220 119.914 0.156 0.000 2.307 264 V HA -0.263 3.837 4.120 -0.034 0.000 0.245 264 V C 2.409 178.532 176.094 0.049 0.000 1.045 264 V CA 1.532 63.923 62.300 0.151 0.000 1.024 264 V CB -0.310 31.580 31.823 0.112 0.000 0.651 264 V HN 0.337 nan 8.190 nan 0.000 0.449 265 L N -0.359 120.870 121.223 0.010 0.000 2.083 265 L HA -0.204 4.115 4.340 -0.034 0.000 0.209 265 L C 2.575 179.391 176.870 -0.089 0.000 1.083 265 L CA 1.635 56.428 54.840 -0.078 0.000 0.752 265 L CB -0.648 41.415 42.059 0.007 0.000 0.899 265 L HN 0.397 nan 8.230 nan 0.000 0.433 266 E N -0.415 119.786 120.200 0.002 0.000 2.085 266 E HA -0.270 4.060 4.350 -0.034 0.000 0.194 266 E C 2.008 178.589 176.600 -0.031 0.000 0.994 266 E CA 1.673 58.069 56.400 -0.006 0.000 0.801 266 E CB -0.128 29.600 29.700 0.047 0.000 0.743 266 E HN 0.493 nan 8.360 nan 0.000 0.453 267 F N -0.025 119.842 119.950 -0.139 0.000 2.219 267 F HA 0.080 4.587 4.527 -0.034 0.000 0.294 267 F C 1.792 177.375 175.800 -0.362 0.000 1.086 267 F CA 1.167 59.052 58.000 -0.193 0.000 1.330 267 F CB 0.300 39.260 39.000 -0.067 0.000 1.047 267 F HN -0.085 nan 8.300 nan 0.000 0.495 268 A N -0.068 122.367 122.820 -0.642 0.000 2.508 268 A HA 0.225 4.525 4.320 -0.034 0.000 0.250 268 A C 1.879 178.887 177.584 -0.960 0.000 1.208 268 A CA -0.252 51.122 52.037 -1.105 0.000 0.960 268 A CB -0.547 17.574 19.000 -1.465 0.000 1.099 268 A HN 0.363 nan 8.150 nan 0.000 0.542 269 R N 1.520 121.632 120.500 -0.646 0.000 2.117 269 R HA -0.221 4.099 4.340 -0.034 0.000 0.243 269 R C 1.826 177.826 176.300 -0.499 0.000 1.143 269 R CA 2.087 57.902 56.100 -0.476 0.000 0.968 269 R CB -0.183 29.963 30.300 -0.257 0.000 0.863 269 R HN 0.759 nan 8.270 nan 0.000 0.444 270 E N -0.863 118.925 120.200 -0.686 0.000 2.338 270 E HA -0.195 4.134 4.350 -0.034 0.000 0.197 270 E C 0.778 177.029 176.600 -0.581 0.000 1.007 270 E CA 0.963 57.009 56.400 -0.590 0.000 0.849 270 E CB -0.173 29.146 29.700 -0.634 0.000 0.774 270 E HN 0.485 nan 8.360 nan 0.000 0.506 271 Y N 0.896 120.813 120.300 -0.637 0.000 2.500 271 Y HA 0.316 4.845 4.550 -0.034 0.000 0.270 271 Y C 1.041 176.715 175.900 -0.376 0.000 1.134 271 Y CA -0.315 57.343 58.100 -0.737 0.000 1.293 271 Y CB 0.021 37.934 38.460 -0.913 0.000 1.063 271 Y HN -0.056 nan 8.280 nan 0.000 0.534 272 L N 1.853 122.907 121.223 -0.281 0.000 2.439 272 L HA 0.288 4.608 4.340 -0.034 0.000 0.261 272 L C -2.012 174.822 176.870 -0.059 0.000 1.153 272 L CA -2.116 52.598 54.840 -0.209 0.000 0.808 272 L CB 0.295 42.063 42.059 -0.484 0.000 1.126 272 L HN -0.136 nan 8.230 nan 0.000 0.460 273 P HA -0.062 nan 4.420 nan 0.000 0.265 273 P C 0.082 177.431 177.300 0.083 0.000 1.187 273 P CA 0.045 63.166 63.100 0.035 0.000 0.766 273 P CB 0.589 32.297 31.700 0.014 0.000 0.820 274 E N 3.522 123.757 120.200 0.058 0.000 2.118 274 E HA -0.262 4.067 4.350 -0.034 0.000 0.195 274 E C 0.923 177.537 176.600 0.023 0.000 0.992 274 E CA 1.713 58.142 56.400 0.048 0.000 0.804 274 E CB -0.649 29.062 29.700 0.019 0.000 0.741 274 E HN 0.468 nan 8.360 nan 0.000 0.458 275 N N -0.671 118.026 118.700 -0.004 0.000 2.327 275 N HA -0.008 4.711 4.740 -0.034 0.000 0.231 275 N C 0.546 175.988 175.510 -0.112 0.000 1.130 275 N CA 0.198 53.205 53.050 -0.070 0.000 0.845 275 N CB -0.010 38.459 38.487 -0.030 0.000 1.073 275 N HN 0.339 nan 8.380 nan 0.000 0.496 276 Y N -0.121 120.131 120.300 -0.079 0.000 2.256 276 Y HA -0.133 4.397 4.550 -0.034 0.000 0.288 276 Y C 2.078 178.009 175.900 0.051 0.000 1.155 276 Y CA 1.145 59.146 58.100 -0.166 0.000 1.203 276 Y CB -0.280 37.935 38.460 -0.408 0.000 0.980 276 Y HN -0.103 nan 8.280 nan 0.000 0.530 277 K N 0.428 120.224 120.400 -1.008 0.000 2.288 277 K HA -0.175 4.124 4.320 -0.034 0.000 0.201 277 K C 1.331 177.808 176.600 -0.204 0.000 1.048 277 K CA 1.235 57.137 56.287 -0.642 0.000 0.956 277 K CB -0.299 31.784 32.500 -0.694 0.000 0.746 277 K HN 0.387 nan 8.250 nan 0.000 0.461 278 D N 1.016 121.324 120.400 -0.153 0.000 2.265 278 D HA -0.153 4.466 4.640 -0.034 0.000 0.208 278 D C 0.850 177.157 176.300 0.010 0.000 0.977 278 D CA 1.102 55.071 54.000 -0.053 0.000 0.871 278 D CB 0.152 40.930 40.800 -0.036 0.000 0.925 278 D HN 0.192 nan 8.370 nan 0.000 0.485 279 D N -0.970 119.477 120.400 0.079 0.000 2.360 279 D HA 0.001 4.620 4.640 -0.034 0.000 0.210 279 D C 1.770 178.103 176.300 0.055 0.000 1.047 279 D CA 0.007 54.065 54.000 0.097 0.000 0.854 279 D CB 0.158 41.081 40.800 0.206 0.000 0.936 279 D HN 0.279 nan 8.370 nan 0.000 0.514 280 M N 0.804 120.434 119.600 0.051 0.000 2.229 280 M HA -0.107 4.353 4.480 -0.034 0.000 0.264 280 M C 2.299 178.595 176.300 -0.006 0.000 1.063 280 M CA 0.851 56.162 55.300 0.017 0.000 1.114 280 M CB -0.801 31.805 32.600 0.010 0.000 1.387 280 M HN 0.008 nan 8.290 nan 0.000 0.420 281 S N 0.190 115.887 115.700 -0.005 0.000 2.368 281 S HA -0.145 4.305 4.470 -0.034 0.000 0.225 281 S C 1.675 176.268 174.600 -0.012 0.000 1.030 281 S CA 1.085 59.280 58.200 -0.009 0.000 0.999 281 S CB -0.345 62.850 63.200 -0.008 0.000 0.844 281 S HN 0.356 nan 8.310 nan 0.000 0.459 282 E N 1.601 121.795 120.200 -0.010 0.000 2.106 282 E HA 0.082 4.412 4.350 -0.034 0.000 0.192 282 E C 2.044 178.632 176.600 -0.020 0.000 0.984 282 E CA 0.834 57.225 56.400 -0.015 0.000 0.806 282 E CB -0.605 29.088 29.700 -0.012 0.000 0.750 282 E HN 0.652 nan 8.360 nan 0.000 0.458 283 I N 1.243 121.802 120.570 -0.019 0.000 2.454 283 I HA -0.246 3.904 4.170 -0.034 0.000 0.254 283 I C 1.966 178.071 176.117 -0.021 0.000 1.156 283 I CA 0.954 62.246 61.300 -0.013 0.000 1.433 283 I CB -0.177 37.801 38.000 -0.035 0.000 1.082 283 I HN 0.043 nan 8.210 nan 0.000 0.432 284 Q N 0.669 120.446 119.800 -0.039 0.000 2.466 284 Q HA -0.081 4.239 4.340 -0.034 0.000 0.210 284 Q C 0.383 176.343 176.000 -0.067 0.000 0.961 284 Q CA -0.003 55.762 55.803 -0.064 0.000 0.953 284 Q CB -0.189 28.524 28.738 -0.041 0.000 1.011 284 Q HN 0.307 nan 8.270 nan 0.000 0.516 285 E N 2.779 122.948 120.200 -0.051 0.000 2.765 285 E HA -0.136 4.194 4.350 -0.034 0.000 0.256 285 E C -0.276 176.282 176.600 -0.070 0.000 0.935 285 E CA 0.424 56.790 56.400 -0.057 0.000 0.954 285 E CB 0.329 29.983 29.700 -0.076 0.000 0.908 285 E HN -0.066 nan 8.360 nan 0.000 0.500 286 K N 5.609 125.978 120.400 -0.052 0.000 2.451 286 K HA 0.054 4.354 4.320 -0.034 0.000 0.280 286 K C 0.100 176.674 176.600 -0.043 0.000 1.020 286 K CA -0.099 56.162 56.287 -0.044 0.000 1.008 286 K CB -0.011 32.490 32.500 0.002 0.000 0.917 286 K HN 0.630 nan 8.250 nan 0.000 0.478 287 I N 0.548 121.088 120.570 -0.051 0.000 2.822 287 I HA 0.282 4.432 4.170 -0.034 0.000 0.312 287 I C 0.099 176.229 176.117 0.023 0.000 1.011 287 I CA -0.840 60.431 61.300 -0.049 0.000 1.105 287 I CB 1.627 39.589 38.000 -0.064 0.000 1.291 287 I HN 0.481 nan 8.210 nan 0.000 0.474 288 D N 2.162 122.566 120.400 0.007 0.000 2.277 288 D HA 0.157 4.777 4.640 -0.034 0.000 0.209 288 D C -0.088 176.405 176.300 0.322 0.000 0.970 288 D CA 1.395 55.497 54.000 0.169 0.000 0.874 288 D CB 0.369 41.311 40.800 0.237 0.000 0.982 288 D HN 0.553 nan 8.370 nan 0.000 0.504 289 F N -1.395 118.655 119.950 0.167 0.000 2.686 289 F HA 0.582 5.089 4.527 -0.032 0.000 0.311 289 F C -1.397 174.528 175.800 0.208 0.000 1.128 289 F CA -1.409 56.725 58.000 0.224 0.000 0.946 289 F CB 1.154 40.368 39.000 0.357 0.000 1.336 289 F HN -0.408 nan 8.300 nan 0.000 0.457 290 V N 1.545 121.730 119.914 0.450 0.000 2.459 290 V HA 0.766 4.866 4.120 -0.034 0.000 0.295 290 V C 0.214 176.591 176.094 0.472 0.000 1.029 290 V CA -0.455 62.050 62.300 0.341 0.000 0.874 290 V CB 1.436 33.449 31.823 0.316 0.000 0.985 290 V HN 1.144 nan 8.190 nan 0.000 0.438 291 G N 4.923 113.921 108.800 0.330 0.000 2.335 291 G HA2 0.666 4.605 3.960 -0.034 0.000 0.316 291 G HA3 0.666 4.605 3.960 -0.034 0.000 0.316 291 G C -0.958 174.075 174.900 0.221 0.000 1.129 291 G CA -0.473 44.812 45.100 0.308 0.000 0.899 291 G HN 0.583 nan 8.290 nan 0.000 0.448 292 L N 2.596 123.980 121.223 0.267 0.000 2.313 292 L HA 0.388 4.708 4.340 -0.034 0.000 0.283 292 L C -0.636 176.385 176.870 0.252 0.000 1.013 292 L CA -1.176 53.844 54.840 0.300 0.000 0.816 292 L CB 1.852 44.107 42.059 0.327 0.000 1.236 292 L HN 0.354 nan 8.230 nan 0.000 0.419 293 N N 2.173 121.018 118.700 0.243 0.000 2.473 293 N HA 0.466 5.186 4.740 -0.034 0.000 0.291 293 N C -1.350 174.324 175.510 0.274 0.000 1.083 293 N CA -0.254 52.913 53.050 0.195 0.000 0.951 293 N CB 1.662 40.259 38.487 0.183 0.000 1.164 293 N HN 0.414 nan 8.380 nan 0.000 0.480 294 Y N 1.175 121.473 120.300 -0.004 0.000 2.441 294 Y HA 0.336 4.866 4.550 -0.034 0.000 0.334 294 Y C -1.047 174.773 175.900 -0.134 0.000 1.061 294 Y CA -0.539 57.602 58.100 0.068 0.000 1.032 294 Y CB 0.808 39.371 38.460 0.172 0.000 1.266 294 Y HN 0.607 nan 8.280 nan 0.000 0.441 295 Y N 1.762 121.613 120.300 -0.749 0.000 2.640 295 Y HA 0.402 4.933 4.550 -0.032 0.000 0.274 295 Y C 0.695 176.351 175.900 -0.406 0.000 1.164 295 Y CA 0.429 58.337 58.100 -0.319 0.000 1.189 295 Y CB 1.212 39.614 38.460 -0.096 0.000 1.333 295 Y HN 0.493 nan 8.280 nan 0.000 0.494 296 S N -0.832 114.478 115.700 -0.650 0.000 2.596 296 S HA 0.731 5.181 4.470 -0.034 0.000 0.270 296 S C -0.745 173.662 174.600 -0.321 0.000 1.155 296 S CA -0.264 57.759 58.200 -0.296 0.000 0.827 296 S CB 1.340 64.372 63.200 -0.279 0.000 1.130 296 S HN 0.320 nan 8.310 nan 0.000 0.467 297 G N 1.177 109.840 108.800 -0.228 0.000 2.454 297 G HA2 0.722 4.662 3.960 -0.034 0.000 0.329 297 G HA3 0.722 4.662 3.960 -0.034 0.000 0.329 297 G C -1.626 172.912 174.900 -0.604 0.000 1.177 297 G CA -0.407 44.544 45.100 -0.248 0.000 0.951 297 G HN 0.704 nan 8.290 nan 0.000 0.485 298 H N 0.012 119.002 119.070 -0.133 0.000 2.894 298 H HA 0.326 4.862 4.556 -0.033 0.000 0.367 298 H C -1.297 174.045 175.328 0.025 0.000 1.144 298 H CA -0.591 55.489 56.048 0.053 0.000 1.180 298 H CB 2.552 32.485 29.762 0.284 0.000 1.758 298 H HN 0.346 nan 8.280 nan 0.000 0.541 299 L N 3.571 124.907 121.223 0.187 0.000 2.275 299 L HA 0.354 4.674 4.340 -0.034 0.000 0.288 299 L C -0.193 176.722 176.870 0.076 0.000 1.046 299 L CA -0.461 54.430 54.840 0.085 0.000 0.805 299 L CB 0.850 42.947 42.059 0.064 0.000 1.193 299 L HN 0.488 nan 8.230 nan 0.000 0.426 300 V N 2.244 122.152 119.914 -0.010 0.000 3.001 300 V HA 0.833 4.933 4.120 -0.034 0.000 0.314 300 V C -0.940 175.113 176.094 -0.068 0.000 1.099 300 V CA -0.860 61.368 62.300 -0.120 0.000 0.989 300 V CB 1.900 33.553 31.823 -0.283 0.000 1.040 300 V HN 0.846 nan 8.190 nan 0.000 0.434 301 K N 2.047 122.401 120.400 -0.076 0.000 2.512 301 K HA 0.618 4.918 4.320 -0.034 0.000 0.263 301 K C -1.265 175.333 176.600 -0.003 0.000 0.966 301 K CA -0.714 55.568 56.287 -0.007 0.000 0.851 301 K CB 2.469 34.981 32.500 0.020 0.000 1.395 301 K HN 0.711 nan 8.250 nan 0.000 0.440 302 F N 2.010 121.910 119.950 -0.083 0.000 2.471 302 F HA 0.246 4.753 4.527 -0.034 0.000 0.353 302 F C -0.533 175.225 175.800 -0.071 0.000 1.113 302 F CA 0.711 58.657 58.000 -0.091 0.000 1.262 302 F CB 0.869 39.822 39.000 -0.078 0.000 1.146 302 F HN 0.711 nan 8.300 nan 0.000 0.578 303 D N 7.757 127.632 120.400 -0.874 0.000 2.591 303 D HA 0.217 4.837 4.640 -0.034 0.000 0.222 303 D C -2.355 173.477 176.300 -0.779 0.000 1.360 303 D CA -1.832 51.813 54.000 -0.592 0.000 0.967 303 D CB 1.962 42.602 40.800 -0.266 0.000 1.456 303 D HN 0.222 nan 8.370 nan 0.000 0.588 304 P HA 0.030 nan 4.420 nan 0.000 0.230 304 P C 0.284 177.455 177.300 -0.215 0.000 1.158 304 P CA 0.495 63.348 63.100 -0.411 0.000 0.769 304 P CB 0.677 32.312 31.700 -0.108 0.000 0.807 305 D N -0.449 119.844 120.400 -0.178 0.000 2.333 305 D HA 0.137 4.756 4.640 -0.034 0.000 0.208 305 D C 1.257 177.499 176.300 -0.097 0.000 0.984 305 D CA 0.272 54.211 54.000 -0.101 0.000 0.873 305 D CB -0.021 40.741 40.800 -0.064 0.000 0.935 305 D HN 0.134 nan 8.370 nan 0.000 0.521 309 K N -1.108 119.062 120.400 -0.383 0.000 3.339 309 K HA -0.138 4.162 4.320 -0.034 0.000 0.299 309 K C -0.517 175.775 176.600 -0.514 0.000 1.270 309 K CA 1.086 57.068 56.287 -0.509 0.000 0.875 309 K CB -2.079 30.136 32.500 -0.475 0.000 1.298 309 K HN 0.632 nan 8.250 nan 0.000 0.485 310 V N 1.249 120.951 119.914 -0.353 0.000 2.577 310 V HA 0.397 4.497 4.120 -0.034 0.000 0.303 310 V C 0.015 175.990 176.094 -0.199 0.000 1.042 310 V CA -0.460 61.674 62.300 -0.277 0.000 0.872 310 V CB 1.916 33.587 31.823 -0.254 0.000 0.998 310 V HN 0.319 nan 8.190 nan 0.000 0.423 311 S N 4.130 119.724 115.700 -0.177 0.000 2.566 311 S HA 0.850 5.299 4.470 -0.034 0.000 0.298 311 S C -0.935 173.619 174.600 -0.077 0.000 1.083 311 S CA -0.602 57.574 58.200 -0.039 0.000 0.978 311 S CB 1.670 64.871 63.200 0.001 0.000 1.073 311 S HN 0.263 nan 8.310 nan 0.000 0.491 312 F N 0.834 120.796 119.950 0.020 0.000 2.371 312 F HA 0.599 5.106 4.527 -0.034 0.000 0.329 312 F C 0.070 175.906 175.800 0.059 0.000 1.107 312 F CA -0.839 57.199 58.000 0.062 0.000 1.137 312 F CB 1.396 40.444 39.000 0.079 0.000 1.214 312 F HN 0.377 nan 8.300 nan 0.000 0.536 313 V N 1.595 121.650 119.914 0.235 0.000 2.443 313 V HA 0.225 4.324 4.120 -0.034 0.000 0.293 313 V C -0.184 176.005 176.094 0.159 0.000 1.021 313 V CA -1.171 61.220 62.300 0.152 0.000 0.848 313 V CB 1.274 33.152 31.823 0.091 0.000 0.998 313 V HN 0.754 nan 8.190 nan 0.000 0.424 314 E N 4.787 125.070 120.200 0.139 0.000 2.392 314 E HA 0.298 4.628 4.350 -0.034 0.000 0.264 314 E C -0.292 176.367 176.600 0.099 0.000 1.024 314 E CA -0.254 56.222 56.400 0.126 0.000 0.903 314 E CB 0.773 30.536 29.700 0.105 0.000 0.963 314 E HN 0.569 nan 8.360 nan 0.000 0.432 315 R N 2.431 122.989 120.500 0.096 0.000 2.803 315 R HA 0.152 4.471 4.340 -0.034 0.000 0.276 315 R C -0.904 175.441 176.300 0.076 0.000 0.978 315 R CA -0.836 55.311 56.100 0.078 0.000 0.939 315 R CB 1.025 31.369 30.300 0.073 0.000 1.179 315 R HN 0.479 nan 8.270 nan 0.000 0.472 316 D N 2.412 122.852 120.400 0.066 0.000 2.688 316 D HA 0.160 4.780 4.640 -0.034 0.000 0.228 316 D C -0.758 175.583 176.300 0.070 0.000 1.116 316 D CA 0.150 54.188 54.000 0.064 0.000 1.023 316 D CB -0.221 40.611 40.800 0.053 0.000 1.100 316 D HN 0.241 nan 8.370 nan 0.000 0.487 317 L N 1.533 122.805 121.223 0.082 0.000 2.319 317 L HA 0.562 4.881 4.340 -0.034 0.000 0.267 317 L C -1.961 174.976 176.870 0.111 0.000 1.011 317 L CA -2.423 52.474 54.840 0.094 0.000 0.818 317 L CB 1.858 43.977 42.059 0.100 0.000 1.316 317 L HN 0.058 nan 8.230 nan 0.000 0.432 318 P HA 0.167 nan 4.420 nan 0.000 0.268 318 P C -1.368 176.042 177.300 0.184 0.000 1.204 318 P CA -0.014 63.176 63.100 0.151 0.000 0.768 318 P CB 0.474 32.275 31.700 0.167 0.000 0.842 319 K N 0.487 120.991 120.400 0.174 0.000 2.395 319 K HA 0.545 4.845 4.320 -0.034 0.000 0.247 319 K C 0.379 177.041 176.600 0.104 0.000 0.973 319 K CA -0.792 55.584 56.287 0.149 0.000 0.828 319 K CB 1.597 34.160 32.500 0.106 0.000 1.272 319 K HN 0.441 nan 8.250 nan 0.000 0.439 320 T N -2.148 112.369 114.554 -0.062 0.000 2.810 320 T HA 0.299 4.629 4.350 -0.034 0.000 0.277 320 T C 1.306 175.777 174.700 -0.381 0.000 0.973 320 T CA -0.231 61.595 62.100 -0.456 0.000 0.949 320 T CB 1.082 69.497 68.868 -0.755 0.000 1.075 320 T HN 0.550 nan 8.240 nan 0.000 0.537 321 A N 0.261 122.770 122.820 -0.520 0.000 2.131 321 A HA -0.007 4.293 4.320 -0.034 0.000 0.220 321 A C 2.208 179.546 177.584 -0.409 0.000 1.158 321 A CA 1.128 52.953 52.037 -0.353 0.000 0.665 321 A CB -0.932 17.871 19.000 -0.329 0.000 0.795 321 A HN 0.762 nan 8.150 nan 0.000 0.460 322 M N -1.758 117.450 119.600 -0.655 0.000 2.562 322 M HA 0.112 4.571 4.480 -0.034 0.000 0.257 322 M C 1.598 177.601 176.300 -0.496 0.000 1.099 322 M CA 1.021 55.828 55.300 -0.820 0.000 1.099 322 M CB -1.090 30.325 32.600 -1.975 0.000 1.427 322 M HN 0.798 nan 8.290 nan 0.000 0.489 323 G N -0.382 108.256 108.800 -0.269 0.000 2.157 323 G HA2 -0.187 3.753 3.960 -0.034 0.000 0.248 323 G HA3 -0.187 3.753 3.960 -0.034 0.000 0.248 323 G C -0.562 174.447 174.900 0.181 0.000 0.979 323 G CA -0.308 44.781 45.100 -0.019 0.000 0.650 323 G HN 0.399 nan 8.290 nan 0.000 0.529 324 W N 1.754 123.045 121.300 -0.014 0.000 2.322 324 W HA 0.616 5.255 4.660 -0.035 0.000 0.307 324 W C 0.598 177.130 176.519 0.022 0.000 1.220 324 W CA -1.704 55.641 57.345 -0.000 0.000 1.210 324 W CB 0.174 29.635 29.460 0.003 0.000 1.223 324 W HN 0.216 nan 8.180 nan 0.000 0.511 325 E N 2.361 122.690 120.200 0.216 0.000 2.376 325 E HA 0.097 4.427 4.350 -0.034 0.000 0.266 325 E C -0.168 176.571 176.600 0.232 0.000 1.009 325 E CA 0.022 56.523 56.400 0.167 0.000 0.902 325 E CB 0.712 30.462 29.700 0.083 0.000 0.972 325 E HN 0.231 nan 8.360 nan 0.000 0.439 326 I N 3.853 124.594 120.570 0.286 0.000 2.308 326 I HA 0.071 4.220 4.170 -0.034 0.000 0.293 326 I C -0.603 175.684 176.117 0.284 0.000 1.078 326 I CA -0.314 61.221 61.300 0.391 0.000 1.292 326 I CB 0.497 38.766 38.000 0.449 0.000 1.423 326 I HN 0.191 nan 8.210 nan 0.000 0.493 327 V N 8.670 128.778 119.914 0.324 0.000 2.383 327 V HA 0.193 4.293 4.120 -0.034 0.000 0.264 327 V C -1.779 174.445 176.094 0.216 0.000 1.001 327 V CA -0.967 61.489 62.300 0.259 0.000 0.828 327 V CB 1.057 33.066 31.823 0.309 0.000 1.069 327 V HN 0.539 nan 8.190 nan 0.000 0.451 328 P HA -0.145 nan 4.420 nan 0.000 0.218 328 P C 1.586 178.743 177.300 -0.239 0.000 1.149 328 P CA 0.978 63.755 63.100 -0.537 0.000 0.817 328 P CB 0.299 31.635 31.700 -0.606 0.000 0.785 329 E N -0.017 120.120 120.200 -0.105 0.000 2.333 329 E HA -0.100 4.229 4.350 -0.034 0.000 0.198 329 E C 2.000 178.467 176.600 -0.222 0.000 1.007 329 E CA 1.480 57.828 56.400 -0.087 0.000 0.845 329 E CB -1.525 28.154 29.700 -0.035 0.000 0.766 329 E HN 0.215 nan 8.360 nan 0.000 0.507 330 G N 1.847 110.457 108.800 -0.317 0.000 2.432 330 G HA2 -0.206 3.734 3.960 -0.034 0.000 0.219 330 G HA3 -0.206 3.734 3.960 -0.034 0.000 0.219 330 G C 1.593 176.057 174.900 -0.727 0.000 1.135 330 G CA 0.620 45.361 45.100 -0.598 0.000 0.767 330 G HN 0.348 nan 8.290 nan 0.000 0.550 331 I N -0.907 119.210 120.570 -0.755 0.000 2.439 331 I HA -0.049 4.101 4.170 -0.034 0.000 0.251 331 I C 2.376 178.432 176.117 -0.101 0.000 1.139 331 I CA 0.821 61.819 61.300 -0.503 0.000 1.438 331 I CB -0.005 37.941 38.000 -0.090 0.000 1.085 331 I HN 0.321 nan 8.210 nan 0.000 0.427 332 Y N 0.230 120.443 120.300 -0.144 0.000 2.145 332 Y HA -0.325 4.205 4.550 -0.033 0.000 0.286 332 Y C 2.206 178.067 175.900 -0.064 0.000 1.145 332 Y CA 1.965 60.021 58.100 -0.073 0.000 1.148 332 Y CB -0.824 37.599 38.460 -0.062 0.000 0.981 332 Y HN 0.353 nan 8.280 nan 0.000 0.507 333 W N 0.446 121.517 121.300 -0.382 0.000 2.358 333 W HA -0.227 4.412 4.660 -0.035 0.000 0.303 333 W C 2.124 178.475 176.519 -0.280 0.000 1.208 333 W CA 2.125 59.207 57.345 -0.438 0.000 1.274 333 W CB -0.470 28.656 29.460 -0.557 0.000 1.138 333 W HN 0.199 nan 8.180 nan 0.000 0.515 334 I N 0.326 120.974 120.570 0.129 0.000 2.439 334 I HA -0.213 3.937 4.170 -0.034 0.000 0.251 334 I C 2.158 178.274 176.117 -0.002 0.000 1.139 334 I CA 1.510 62.934 61.300 0.206 0.000 1.438 334 I CB -0.468 37.778 38.000 0.410 0.000 1.085 334 I HN 0.011 nan 8.210 nan 0.000 0.427 335 L N -0.278 120.883 121.223 -0.104 0.000 2.044 335 L HA -0.143 4.177 4.340 -0.034 0.000 0.205 335 L C 2.506 179.219 176.870 -0.262 0.000 1.075 335 L CA 0.908 55.672 54.840 -0.127 0.000 0.747 335 L CB -0.740 41.279 42.059 -0.067 0.000 0.903 335 L HN 0.042 nan 8.230 nan 0.000 0.435 336 K N 0.427 120.554 120.400 -0.454 0.000 2.063 336 K HA -0.222 4.078 4.320 -0.034 0.000 0.208 336 K C 2.114 178.444 176.600 -0.450 0.000 1.048 336 K CA 1.367 57.350 56.287 -0.507 0.000 0.928 336 K CB -0.231 31.813 32.500 -0.759 0.000 0.713 336 K HN 0.054 nan 8.250 nan 0.000 0.442 337 K N 1.088 121.149 120.400 -0.565 0.000 2.097 337 K HA -0.062 4.238 4.320 -0.034 0.000 0.205 337 K C 1.971 178.456 176.600 -0.192 0.000 1.050 337 K CA 0.675 56.664 56.287 -0.497 0.000 0.938 337 K CB -0.420 31.562 32.500 -0.862 0.000 0.718 337 K HN -0.054 nan 8.250 nan 0.000 0.442 338 V N 0.863 120.657 119.914 -0.201 0.000 2.427 338 V HA -0.215 3.885 4.120 -0.034 0.000 0.248 338 V C 2.244 178.195 176.094 -0.238 0.000 1.051 338 V CA 1.969 64.046 62.300 -0.371 0.000 1.048 338 V CB -0.304 31.148 31.823 -0.619 0.000 0.666 338 V HN 0.416 nan 8.190 nan 0.000 0.456 339 K N -0.284 119.988 120.400 -0.213 0.000 2.026 339 K HA -0.240 4.059 4.320 -0.034 0.000 0.208 339 K C 2.073 178.556 176.600 -0.195 0.000 1.048 339 K CA 2.199 58.376 56.287 -0.183 0.000 0.929 339 K CB -0.265 32.135 32.500 -0.165 0.000 0.713 339 K HN 0.620 nan 8.250 nan 0.000 0.439 340 E N 0.192 120.264 120.200 -0.214 0.000 2.085 340 E HA -0.204 4.126 4.350 -0.034 0.000 0.194 340 E C 1.966 178.422 176.600 -0.241 0.000 0.994 340 E CA 1.631 57.908 56.400 -0.205 0.000 0.801 340 E CB 0.095 29.668 29.700 -0.212 0.000 0.743 340 E HN 0.439 nan 8.360 nan 0.000 0.453 341 E N -0.931 119.086 120.200 -0.304 0.000 2.102 341 E HA -0.078 4.252 4.350 -0.034 0.000 0.190 341 E C 1.030 177.132 176.600 -0.831 0.000 0.971 341 E CA 0.797 56.863 56.400 -0.557 0.000 0.821 341 E CB 0.245 29.599 29.700 -0.575 0.000 0.777 341 E HN 0.306 nan 8.360 nan 0.000 0.460 342 Y N -0.526 119.655 120.300 -0.197 0.000 2.432 342 Y HA 0.217 4.746 4.550 -0.034 0.000 0.252 342 Y C 0.257 175.835 175.900 -0.536 0.000 1.097 342 Y CA -0.527 57.325 58.100 -0.413 0.000 1.250 342 Y CB 0.194 38.358 38.460 -0.492 0.000 1.245 342 Y HN -0.056 nan 8.280 nan 0.000 0.522 343 N N 1.949 120.504 118.700 -0.241 0.000 2.686 343 N HA -0.132 4.588 4.740 -0.034 0.000 0.261 343 N C -2.717 172.682 175.510 -0.185 0.000 1.001 343 N CA -0.323 52.614 53.050 -0.188 0.000 0.764 343 N CB 0.005 38.407 38.487 -0.142 0.000 0.898 343 N HN 0.123 nan 8.380 nan 0.000 0.544 344 P HA 0.102 nan 4.420 nan 0.000 0.271 344 P C -1.846 175.488 177.300 0.057 0.000 1.218 344 P CA -0.975 62.125 63.100 -0.000 0.000 0.780 344 P CB 0.425 32.194 31.700 0.115 0.000 0.901 345 P HA -0.046 nan 4.420 nan 0.000 0.219 345 P C 0.050 177.409 177.300 0.097 0.000 1.150 345 P CA 1.464 64.625 63.100 0.102 0.000 0.814 345 P CB 0.601 32.382 31.700 0.134 0.000 0.787 346 E N -1.018 119.273 120.200 0.151 0.000 2.331 346 E HA 0.478 4.807 4.350 -0.034 0.000 0.275 346 E C -1.299 175.400 176.600 0.164 0.000 0.895 346 E CA -0.902 55.566 56.400 0.114 0.000 0.753 346 E CB 3.067 32.863 29.700 0.161 0.000 1.216 346 E HN -0.294 nan 8.360 nan 0.000 0.434 347 V N 2.219 122.150 119.914 0.028 0.000 2.769 347 V HA 0.484 4.584 4.120 -0.034 0.000 0.312 347 V C -1.277 174.766 176.094 -0.084 0.000 1.061 347 V CA -0.813 61.547 62.300 0.100 0.000 0.931 347 V CB 1.303 33.172 31.823 0.077 0.000 1.010 347 V HN 0.593 nan 8.190 nan 0.000 0.433 348 Y N 2.306 122.704 120.300 0.163 0.000 2.462 348 Y HA 0.551 5.081 4.550 -0.034 0.000 0.346 348 Y C 0.015 176.019 175.900 0.174 0.000 0.976 348 Y CA -1.045 57.124 58.100 0.114 0.000 1.044 348 Y CB 1.911 40.397 38.460 0.044 0.000 1.230 348 Y HN 0.345 nan 8.280 nan 0.000 0.455 349 I N 3.199 123.976 120.570 0.345 0.000 2.329 349 I HA 0.019 4.169 4.170 -0.034 0.000 0.295 349 I C 1.144 177.418 176.117 0.262 0.000 1.109 349 I CA 0.207 61.681 61.300 0.290 0.000 1.297 349 I CB 0.314 38.510 38.000 0.326 0.000 1.433 349 I HN 0.815 nan 8.210 nan 0.000 0.509 350 T N 2.434 117.093 114.554 0.175 0.000 3.081 350 T HA 0.205 4.535 4.350 -0.034 0.000 0.255 350 T C 0.541 175.268 174.700 0.046 0.000 1.113 350 T CA 0.189 62.297 62.100 0.013 0.000 1.082 350 T CB 0.281 69.102 68.868 -0.078 0.000 0.939 350 T HN 0.569 nan 8.240 nan 0.000 0.506 351 E N 0.734 120.975 120.200 0.068 0.000 2.354 351 E HA 0.441 4.770 4.350 -0.034 0.000 0.283 351 E C -1.460 175.060 176.600 -0.134 0.000 0.938 351 E CA -0.741 55.703 56.400 0.074 0.000 0.777 351 E CB 1.887 31.664 29.700 0.127 0.000 1.222 351 E HN 0.231 nan 8.360 nan 0.000 0.423 352 N N 1.674 120.286 118.700 -0.147 0.000 2.431 352 N HA 0.596 5.316 4.740 -0.034 0.000 0.275 352 N C -1.181 174.399 175.510 0.117 0.000 1.091 352 N CA -0.206 52.729 53.050 -0.192 0.000 0.922 352 N CB 2.182 40.716 38.487 0.078 0.000 1.666 352 N HN 0.659 nan 8.380 nan 0.000 0.484 353 G N 0.782 109.715 108.800 0.222 0.000 2.325 353 G HA2 0.686 4.626 3.960 -0.034 0.000 0.295 353 G HA3 0.686 4.626 3.960 -0.034 0.000 0.295 353 G C -2.134 172.848 174.900 0.137 0.000 1.274 353 G CA 0.002 45.335 45.100 0.389 0.000 0.857 353 G HN 0.777 nan 8.290 nan 0.000 0.499 354 A N -1.482 121.336 122.820 -0.004 0.000 2.566 354 A HA 0.960 5.260 4.320 -0.034 0.000 0.297 354 A C -0.348 176.706 177.584 -0.882 0.000 1.059 354 A CA 0.382 52.059 52.037 -0.599 0.000 0.691 354 A CB 1.242 19.583 19.000 -1.099 0.000 1.282 354 A HN 2.446 nan 8.150 nan 0.000 0.401 355 A N 1.275 123.185 122.820 -1.517 0.000 2.274 355 A HA 0.839 5.139 4.320 -0.034 0.000 0.309 355 A C -0.979 175.992 177.584 -1.023 0.000 1.226 355 A CA -0.064 51.181 52.037 -1.320 0.000 0.853 355 A CB -0.160 17.946 19.000 -1.490 0.000 1.146 355 A HN 0.844 nan 8.150 nan 0.000 0.518 356 F N -0.064 119.689 119.950 -0.329 0.000 2.629 356 F HA 0.321 4.828 4.527 -0.033 0.000 0.316 356 F C -0.176 175.553 175.800 -0.118 0.000 1.081 356 F CA -0.867 57.021 58.000 -0.187 0.000 0.954 356 F CB 1.745 40.672 39.000 -0.121 0.000 1.337 356 F HN 0.480 nan 8.300 nan 0.000 0.474 357 D N 1.866 122.356 120.400 0.150 0.000 2.597 357 D HA 0.051 4.671 4.640 -0.034 0.000 0.228 357 D C -0.564 175.795 176.300 0.099 0.000 1.120 357 D CA 0.252 54.304 54.000 0.086 0.000 1.083 357 D CB -0.429 40.411 40.800 0.066 0.000 1.116 357 D HN 0.309 nan 8.370 nan 0.000 0.487 358 D N 0.683 121.158 120.400 0.126 0.000 2.414 358 D HA 0.120 4.740 4.640 -0.034 0.000 0.242 358 D C 0.674 177.050 176.300 0.127 0.000 1.129 358 D CA 0.063 54.146 54.000 0.137 0.000 0.885 358 D CB 1.806 42.743 40.800 0.228 0.000 1.198 358 D HN 0.069 nan 8.370 nan 0.000 0.437 359 V N -1.053 118.862 119.914 0.001 0.000 2.925 359 V HA 0.486 4.586 4.120 -0.034 0.000 0.311 359 V C -0.240 175.705 176.094 -0.248 0.000 1.104 359 V CA -1.062 61.192 62.300 -0.077 0.000 0.954 359 V CB 1.804 33.609 31.823 -0.030 0.000 1.022 359 V HN 0.187 nan 8.190 nan 0.000 0.427 360 V N 3.217 122.924 119.914 -0.345 0.000 2.432 360 V HA 0.393 4.493 4.120 -0.034 0.000 0.271 360 V C 0.868 176.836 176.094 -0.210 0.000 1.046 360 V CA 0.278 62.353 62.300 -0.374 0.000 0.945 360 V CB 0.832 32.398 31.823 -0.428 0.000 0.992 360 V HN 1.061 nan 8.190 nan 0.000 0.471 361 S N 3.668 119.249 115.700 -0.199 0.000 2.634 361 S HA 0.317 4.767 4.470 -0.034 0.000 0.261 361 S C 1.732 176.282 174.600 -0.083 0.000 1.271 361 S CA 0.137 58.274 58.200 -0.105 0.000 0.985 361 S CB 1.093 64.258 63.200 -0.058 0.000 0.968 361 S HN 0.984 nan 8.310 nan 0.000 0.568 362 E N 1.159 121.337 120.200 -0.037 0.000 2.171 362 E HA -0.231 4.098 4.350 -0.034 0.000 0.197 362 E C 1.145 177.728 176.600 -0.028 0.000 0.997 362 E CA 1.688 58.071 56.400 -0.028 0.000 0.810 362 E CB -1.006 nan 29.700 nan 0.000 0.738 362 E HN 0.798 nan 8.360 nan 0.000 0.467 363 D N -1.806 118.584 120.400 -0.018 0.000 2.363 363 D HA 0.223 4.843 4.640 -0.034 0.000 0.226 363 D C 1.453 177.725 176.300 -0.046 0.000 1.020 363 D CA 0.884 54.877 54.000 -0.011 0.000 0.892 363 D CB -0.290 40.536 40.800 0.043 0.000 0.900 363 D HN 0.870 nan 8.370 nan 0.000 0.531 364 G N 0.078 108.828 108.800 -0.083 0.000 2.179 364 G HA2 -0.322 3.618 3.960 -0.034 0.000 0.260 364 G HA3 -0.322 3.618 3.960 -0.034 0.000 0.260 364 G C 0.331 175.143 174.900 -0.146 0.000 0.977 364 G CA 0.071 45.110 45.100 -0.102 0.000 0.641 364 G HN 0.481 nan 8.290 nan 0.000 0.533 365 R N -0.909 119.463 120.500 -0.214 0.000 2.674 365 R HA 0.637 4.956 4.340 -0.034 0.000 0.266 365 R C -0.439 175.582 176.300 -0.466 0.000 1.016 365 R CA -0.677 55.237 56.100 -0.309 0.000 1.062 365 R CB 1.867 31.947 30.300 -0.365 0.000 1.142 365 R HN 0.073 nan 8.270 nan 0.000 0.517 366 V N 3.345 123.036 119.914 -0.371 0.000 2.304 366 V HA 0.164 4.263 4.120 -0.034 0.000 0.278 366 V C -0.585 175.388 176.094 -0.201 0.000 1.018 366 V CA -0.717 61.397 62.300 -0.309 0.000 0.814 366 V CB 0.898 32.600 31.823 -0.203 0.000 1.021 366 V HN 0.631 nan 8.190 nan 0.000 0.440 367 H N 4.414 123.468 119.070 -0.028 0.000 2.914 367 H HA 0.256 4.791 4.556 -0.034 0.000 0.264 367 H C -0.123 175.181 175.328 -0.041 0.000 1.433 367 H CA -0.679 55.358 56.048 -0.019 0.000 1.342 367 H CB 0.380 30.125 29.762 -0.028 0.000 1.582 367 H HN 0.742 nan 8.280 nan 0.000 0.525 368 D N 1.926 122.364 120.400 0.063 0.000 2.772 368 D HA -0.007 4.613 4.640 -0.034 0.000 0.273 368 D C 1.163 177.413 176.300 -0.083 0.000 1.233 368 D CA -0.652 53.334 54.000 -0.024 0.000 0.984 368 D CB 0.765 41.569 40.800 0.007 0.000 1.000 368 D HN 0.192 nan 8.370 nan 0.000 0.514 369 Q N 1.893 121.635 119.800 -0.097 0.000 2.181 369 Q HA -0.240 4.080 4.340 -0.034 0.000 0.205 369 Q C 1.337 177.202 176.000 -0.225 0.000 0.980 369 Q CA 2.019 57.736 55.803 -0.143 0.000 0.862 369 Q CB -0.172 28.498 28.738 -0.113 0.000 0.905 369 Q HN 0.486 nan 8.270 nan 0.000 0.429 370 N N -0.117 118.373 118.700 -0.350 0.000 2.104 370 N HA -0.237 4.483 4.740 -0.034 0.000 0.190 370 N C 1.634 176.873 175.510 -0.452 0.000 1.024 370 N CA 1.836 54.532 53.050 -0.590 0.000 0.853 370 N CB -0.657 37.099 38.487 -1.219 0.000 1.008 370 N HN 0.298 nan 8.380 nan 0.000 0.424 371 R N 0.373 120.685 120.500 -0.313 0.000 2.075 371 R HA 0.133 4.453 4.340 -0.034 0.000 0.232 371 R C 2.180 178.490 176.300 0.017 0.000 1.126 371 R CA 0.901 57.057 56.100 0.093 0.000 0.963 371 R CB -0.250 30.142 30.300 0.153 0.000 0.858 371 R HN 0.242 nan 8.270 nan 0.000 0.435 372 I N 1.257 121.712 120.570 -0.192 0.000 2.151 372 I HA -0.331 3.819 4.170 -0.034 0.000 0.243 372 I C 1.643 177.476 176.117 -0.473 0.000 1.080 372 I CA 1.522 62.489 61.300 -0.555 0.000 1.339 372 I CB -0.409 37.184 38.000 -0.679 0.000 1.039 372 I HN 0.215 nan 8.210 nan 0.000 0.409 373 D N -0.053 120.210 120.400 -0.228 0.000 2.123 373 D HA -0.243 4.377 4.640 -0.034 0.000 0.196 373 D C 1.907 178.243 176.300 0.061 0.000 0.992 373 D CA 1.403 55.344 54.000 -0.098 0.000 0.833 373 D CB -0.449 40.319 40.800 -0.053 0.000 0.954 373 D HN 0.394 nan 8.370 nan 0.000 0.455 374 Y N 1.267 121.618 120.300 0.085 0.000 2.114 374 Y HA -0.161 4.369 4.550 -0.034 0.000 0.284 374 Y C 2.236 178.349 175.900 0.355 0.000 1.143 374 Y CA 1.457 59.736 58.100 0.299 0.000 1.135 374 Y CB -0.395 38.297 38.460 0.386 0.000 0.980 374 Y HN -0.093 nan 8.280 nan 0.000 0.499 375 L N 0.243 121.702 121.223 0.392 0.000 2.056 375 L HA -0.207 4.113 4.340 -0.034 0.000 0.207 375 L C 2.587 179.658 176.870 0.334 0.000 1.078 375 L CA 1.761 56.844 54.840 0.405 0.000 0.749 375 L CB -0.613 41.676 42.059 0.383 0.000 0.901 375 L HN 0.182 nan 8.230 nan 0.000 0.433 376 K N 0.565 121.018 120.400 0.088 0.000 2.032 376 K HA -0.223 4.077 4.320 -0.034 0.000 0.209 376 K C 2.137 178.860 176.600 0.204 0.000 1.048 376 K CA 1.592 58.026 56.287 0.246 0.000 0.927 376 K CB -0.113 32.424 32.500 0.062 0.000 0.712 376 K HN 0.266 nan 8.250 nan 0.000 0.441 377 A N 0.319 123.204 122.820 0.108 0.000 1.898 377 A HA -0.167 4.133 4.320 -0.034 0.000 0.216 377 A C 1.734 179.318 177.584 -0.000 0.000 1.181 377 A CA 1.738 53.785 52.037 0.016 0.000 0.620 377 A CB -0.786 18.169 19.000 -0.075 0.000 0.819 377 A HN 0.470 nan 8.150 nan 0.000 0.442 378 H N -0.543 118.564 119.070 0.062 0.000 2.395 378 H HA 0.105 4.640 4.556 -0.035 0.000 0.299 378 H C 1.882 177.347 175.328 0.230 0.000 1.070 378 H CA 1.551 57.680 56.048 0.135 0.000 1.356 378 H CB -0.146 29.710 29.762 0.157 0.000 1.401 378 H HN 0.440 nan 8.280 nan 0.000 0.524 379 I N -0.133 120.638 120.570 0.334 0.000 2.226 379 I HA -0.185 3.965 4.170 -0.034 0.000 0.245 379 I C 2.643 179.000 176.117 0.400 0.000 1.100 379 I CA 1.238 62.697 61.300 0.265 0.000 1.374 379 I CB -0.459 37.647 38.000 0.177 0.000 1.057 379 I HN 0.370 nan 8.210 nan 0.000 0.413 380 G N 0.003 108.975 108.800 0.286 0.000 2.450 380 G HA2 -0.224 3.716 3.960 -0.034 0.000 0.220 380 G HA3 -0.224 3.716 3.960 -0.034 0.000 0.220 380 G C 1.611 176.661 174.900 0.250 0.000 1.130 380 G CA 0.420 45.654 45.100 0.224 0.000 0.760 380 G HN 0.281 nan 8.290 nan 0.000 0.557 381 Q N 0.347 120.263 119.800 0.193 0.000 2.137 381 Q HA 0.118 4.438 4.340 -0.034 0.000 0.198 381 Q C 2.978 179.132 176.000 0.256 0.000 0.960 381 Q CA 1.192 57.093 55.803 0.164 0.000 0.847 381 Q CB -0.654 28.130 28.738 0.076 0.000 0.915 381 Q HN 0.435 nan 8.270 nan 0.000 0.448 382 A N -0.136 122.872 122.820 0.313 0.000 1.933 382 A HA -0.190 4.110 4.320 -0.034 0.000 0.218 382 A C 1.885 179.609 177.584 0.233 0.000 1.175 382 A CA 1.301 53.536 52.037 0.331 0.000 0.628 382 A CB -1.005 18.274 19.000 0.465 0.000 0.814 382 A HN 0.538 nan 8.150 nan 0.000 0.444 383 W N 0.821 122.122 121.300 0.003 0.000 2.355 383 W HA -0.189 4.463 4.660 -0.015 0.000 0.309 383 W C 2.218 178.603 176.519 -0.223 0.000 1.206 383 W CA 2.165 59.267 57.345 -0.406 0.000 1.284 383 W CB -0.079 29.099 29.460 -0.471 0.000 1.145 383 W HN 0.290 nan 8.180 nan 0.000 0.502 384 K N 0.238 120.690 120.400 0.087 0.000 2.074 384 K HA -0.240 4.059 4.320 -0.034 0.000 0.209 384 K C 2.153 178.718 176.600 -0.058 0.000 1.048 384 K CA 1.961 58.213 56.287 -0.059 0.000 0.926 384 K CB -0.587 31.917 32.500 0.006 0.000 0.713 384 K HN 0.165 nan 8.250 nan 0.000 0.444 385 A N 1.329 124.216 122.820 0.112 0.000 1.908 385 A HA -0.171 4.129 4.320 -0.034 0.000 0.218 385 A C 2.104 179.612 177.584 -0.126 0.000 1.181 385 A CA 1.708 53.772 52.037 0.045 0.000 0.627 385 A CB -0.624 18.394 19.000 0.030 0.000 0.818 385 A HN 0.382 nan 8.150 nan 0.000 0.445 386 I N -0.331 120.100 120.570 -0.232 0.000 2.226 386 I HA -0.278 3.871 4.170 -0.034 0.000 0.245 386 I C 2.442 178.325 176.117 -0.391 0.000 1.100 386 I CA 1.214 62.328 61.300 -0.311 0.000 1.374 386 I CB -0.349 37.392 38.000 -0.432 0.000 1.057 386 I HN 0.335 nan 8.210 nan 0.000 0.413 387 Q N 0.756 120.208 119.800 -0.580 0.000 2.291 387 Q HA -0.166 4.154 4.340 -0.034 0.000 0.206 387 Q C 1.290 177.118 176.000 -0.286 0.000 0.976 387 Q CA 1.228 56.708 55.803 -0.538 0.000 0.875 387 Q CB -0.388 27.892 28.738 -0.763 0.000 0.927 387 Q HN 0.624 nan 8.270 nan 0.000 0.450 388 E N -0.655 119.425 120.200 -0.200 0.000 2.444 388 E HA 0.275 4.604 4.350 -0.034 0.000 0.191 388 E C 0.359 176.890 176.600 -0.116 0.000 1.041 388 E CA 0.245 56.577 56.400 -0.113 0.000 0.883 388 E CB 0.449 30.134 29.700 -0.025 0.000 1.024 388 E HN 0.411 nan 8.360 nan 0.000 0.470 389 G N 0.960 109.677 108.800 -0.138 0.000 2.144 389 G HA2 -0.243 3.697 3.960 -0.034 0.000 0.218 389 G HA3 -0.243 3.697 3.960 -0.034 0.000 0.218 389 G C 0.270 175.108 174.900 -0.104 0.000 0.988 389 G CA -0.205 44.826 45.100 -0.114 0.000 0.659 389 G HN 0.159 nan 8.290 nan 0.000 0.522 390 V N 2.397 122.244 119.914 -0.112 0.000 2.508 390 V HA 0.372 4.471 4.120 -0.034 0.000 0.281 390 V C -0.952 175.104 176.094 -0.063 0.000 1.041 390 V CA -0.631 61.614 62.300 -0.092 0.000 1.016 390 V CB 1.331 33.096 31.823 -0.096 0.000 0.984 390 V HN 0.237 nan 8.190 nan 0.000 0.478 391 P HA 0.141 nan 4.420 nan 0.000 0.226 391 P C -0.467 176.810 177.300 -0.037 0.000 1.783 391 P CA -0.369 62.711 63.100 -0.033 0.000 0.980 391 P CB 0.220 31.906 31.700 -0.023 0.000 1.967 392 L N 2.176 123.402 121.223 0.005 0.000 2.361 392 L HA 0.145 4.465 4.340 -0.034 0.000 0.278 392 L C 1.188 178.091 176.870 0.055 0.000 1.113 392 L CA 0.678 55.545 54.840 0.046 0.000 0.849 392 L CB 0.522 42.703 42.059 0.205 0.000 1.155 392 L HN -0.091 nan 8.230 nan 0.000 0.452 393 K N 3.739 123.915 120.400 -0.373 0.000 2.360 393 K HA 0.475 4.775 4.320 -0.034 0.000 0.196 393 K C 0.398 176.382 176.600 -1.026 0.000 1.049 393 K CA 0.491 56.431 56.287 -0.580 0.000 1.049 393 K CB 0.910 32.913 32.500 -0.827 0.000 0.881 393 K HN 0.758 nan 8.250 nan 0.000 0.542 394 G N 0.248 108.390 108.800 -1.096 0.000 2.547 394 G HA2 0.381 4.321 3.960 -0.034 0.000 0.291 394 G HA3 0.381 4.321 3.960 -0.034 0.000 0.291 394 G C -2.356 172.320 174.900 -0.373 0.000 1.471 394 G CA -0.640 43.777 45.100 -1.138 0.000 0.798 394 G HN -0.002 nan 8.290 nan 0.000 0.504 395 Y N 0.193 120.162 120.300 -0.552 0.000 2.401 395 Y HA 0.740 5.273 4.550 -0.028 0.000 0.330 395 Y C -1.983 173.867 175.900 -0.082 0.000 1.071 395 Y CA -1.639 56.443 58.100 -0.031 0.000 1.049 395 Y CB 1.597 40.144 38.460 0.145 0.000 1.239 395 Y HN 0.452 nan 8.280 nan 0.000 0.437 396 F N 5.602 125.371 119.950 -0.302 0.000 2.449 396 F HA 0.549 5.058 4.527 -0.030 0.000 0.342 396 F C -0.403 175.216 175.800 -0.302 0.000 1.127 396 F CA -1.160 56.747 58.000 -0.154 0.000 0.975 396 F CB 1.643 40.587 39.000 -0.093 0.000 1.146 396 F HN 0.218 nan 8.300 nan 0.000 0.444 397 V N 3.741 123.662 119.914 0.011 0.000 2.555 397 V HA -0.043 4.056 4.120 -0.034 0.000 0.286 397 V C -0.309 175.882 176.094 0.163 0.000 1.044 397 V CA -0.567 61.734 62.300 0.001 0.000 1.026 397 V CB 0.805 32.521 31.823 -0.178 0.000 0.981 397 V HN 0.739 nan 8.190 nan 0.000 0.480 398 W N 5.859 127.205 121.300 0.078 0.000 2.316 398 W HA 0.568 5.207 4.660 -0.034 0.000 0.308 398 W C -0.068 176.579 176.519 0.213 0.000 1.106 398 W CA -0.088 57.340 57.345 0.139 0.000 1.262 398 W CB 1.560 31.132 29.460 0.187 0.000 1.233 398 W HN 0.625 nan 8.180 nan 0.000 0.447 399 S N 4.185 119.731 115.700 -0.257 0.000 2.661 399 S HA 0.293 4.742 4.470 -0.034 0.000 0.285 399 S C 0.359 174.787 174.600 -0.287 0.000 1.138 399 S CA -0.700 57.089 58.200 -0.685 0.000 0.855 399 S CB 1.479 63.813 63.200 -1.444 0.000 1.136 399 S HN 0.537 nan 8.310 nan 0.000 0.484 400 L N 2.306 123.383 121.223 -0.243 0.000 2.042 400 L HA 0.336 4.656 4.340 -0.034 0.000 0.210 400 L C -0.157 176.632 176.870 -0.136 0.000 1.076 400 L CA 1.924 56.689 54.840 -0.124 0.000 0.749 400 L CB -0.385 41.615 42.059 -0.098 0.000 0.893 400 L HN 0.620 nan 8.230 nan 0.000 0.432 401 L N -0.244 120.865 121.223 -0.191 0.000 2.381 401 L HA 0.378 4.697 4.340 -0.034 0.000 0.268 401 L C -0.647 176.149 176.870 -0.123 0.000 0.997 401 L CA -1.255 53.503 54.840 -0.136 0.000 0.818 401 L CB 1.419 43.412 42.059 -0.110 0.000 1.310 401 L HN -0.157 nan 8.230 nan 0.000 0.416 402 D N 2.197 122.546 120.400 -0.085 0.000 2.506 402 D HA 0.173 4.792 4.640 -0.034 0.000 0.234 402 D C -0.401 175.966 176.300 0.110 0.000 1.143 402 D CA 0.732 54.726 54.000 -0.010 0.000 0.871 402 D CB 0.573 41.285 40.800 -0.147 0.000 1.190 402 D HN 0.679 nan 8.370 nan 0.000 0.459 403 N N -0.607 118.218 118.700 0.209 0.000 3.364 403 N HA 0.244 4.963 4.740 -0.034 0.000 0.294 403 N C -1.477 174.117 175.510 0.140 0.000 1.562 403 N CA -0.914 52.271 53.050 0.224 0.000 0.862 403 N CB 0.192 38.693 38.487 0.024 0.000 1.691 403 N HN 0.199 nan 8.380 nan 0.000 0.572 404 F N 0.911 120.714 119.950 -0.244 0.000 2.462 404 F HA 0.312 4.818 4.527 -0.034 0.000 0.360 404 F C 0.613 176.004 175.800 -0.681 0.000 1.134 404 F CA -0.349 57.197 58.000 -0.757 0.000 1.148 404 F CB 0.503 39.043 39.000 -0.766 0.000 1.147 404 F HN 0.633 nan 8.300 nan 0.000 0.550 405 E N 7.422 127.111 120.200 -0.852 0.000 2.232 405 E HA 0.172 4.502 4.350 -0.034 0.000 0.296 405 E C -0.185 176.005 176.600 -0.683 0.000 1.372 405 E CA -0.118 55.915 56.400 -0.613 0.000 1.527 405 E CB -0.551 29.057 29.700 -0.154 0.000 1.424 405 E HN 0.728 nan 8.360 nan 0.000 0.485 406 W N 0.899 121.602 121.300 -0.995 0.000 2.259 406 W HA -0.473 4.166 4.660 -0.034 0.000 0.293 406 W C 1.777 178.051 176.519 -0.408 0.000 1.351 406 W CA 0.932 57.812 57.345 -0.774 0.000 1.295 406 W CB -1.637 27.571 29.460 -0.420 0.000 0.892 406 W HN 0.337 nan 8.180 nan 0.000 0.520 407 A N 0.024 123.092 122.820 0.414 0.000 2.168 407 A HA -0.094 4.206 4.320 -0.034 0.000 0.215 407 A C 1.597 179.269 177.584 0.147 0.000 1.152 407 A CA 1.792 54.077 52.037 0.413 0.000 0.716 407 A CB -0.528 18.794 19.000 0.536 0.000 0.794 407 A HN 0.469 nan 8.150 nan 0.000 0.465 408 E N -0.495 119.718 120.200 0.022 0.000 2.435 408 E HA 0.195 4.524 4.350 -0.034 0.000 0.195 408 E C 1.494 177.986 176.600 -0.181 0.000 1.029 408 E CA 0.604 56.973 56.400 -0.051 0.000 0.865 408 E CB -0.432 29.247 29.700 -0.035 0.000 0.833 408 E HN 0.626 nan 8.360 nan 0.000 0.510 409 G N 1.280 109.813 108.800 -0.446 0.000 2.564 409 G HA2 -0.358 3.582 3.960 -0.034 0.000 0.273 409 G HA3 -0.358 3.582 3.960 -0.034 0.000 0.273 409 G C 0.421 174.971 174.900 -0.583 0.000 1.242 409 G CA 0.461 45.190 45.100 -0.618 0.000 0.951 409 G HN 0.309 nan 8.290 nan 0.000 0.564 410 Y N 1.884 122.124 120.300 -0.100 0.000 2.529 410 Y HA 0.185 4.714 4.550 -0.034 0.000 0.290 410 Y C 3.023 178.910 175.900 -0.021 0.000 1.177 410 Y CA 1.332 59.367 58.100 -0.108 0.000 1.305 410 Y CB -0.077 38.197 38.460 -0.309 0.000 1.047 410 Y HN 0.602 nan 8.280 nan 0.000 0.522 411 S N -0.784 114.944 115.700 0.046 0.000 2.469 411 S HA -0.059 4.391 4.470 -0.034 0.000 0.238 411 S C 0.530 175.133 174.600 0.005 0.000 0.998 411 S CA 0.583 58.804 58.200 0.036 0.000 0.957 411 S CB -0.099 63.104 63.200 0.004 0.000 0.764 411 S HN 0.041 nan 8.310 nan 0.000 0.514 412 K N 1.717 122.114 120.400 -0.006 0.000 2.450 412 K HA 0.420 4.720 4.320 -0.034 0.000 0.257 412 K C -1.003 175.615 176.600 0.031 0.000 0.953 412 K CA -0.173 56.085 56.287 -0.048 0.000 0.844 412 K CB 1.756 34.219 32.500 -0.062 0.000 1.103 412 K HN 0.225 nan 8.250 nan 0.000 0.429 413 R N 2.472 122.936 120.500 -0.061 0.000 2.246 413 R HA 0.329 4.648 4.340 -0.034 0.000 0.332 413 R C 0.121 176.380 176.300 -0.067 0.000 0.974 413 R CA -0.240 55.863 56.100 0.005 0.000 0.837 413 R CB 0.461 30.758 30.300 -0.005 0.000 1.145 413 R HN 0.496 nan 8.270 nan 0.000 0.467 414 F N 0.321 120.279 119.950 0.014 0.000 2.678 414 F HA 0.232 4.738 4.527 -0.035 0.000 0.305 414 F C 1.655 177.449 175.800 -0.010 0.000 1.090 414 F CA -0.322 57.709 58.000 0.051 0.000 1.272 414 F CB 0.800 39.934 39.000 0.223 0.000 1.060 414 F HN 0.598 nan 8.300 nan 0.000 0.576 415 G N 1.102 109.960 108.800 0.096 0.000 2.554 415 G HA2 0.231 4.170 3.960 -0.034 0.000 0.238 415 G HA3 0.231 4.170 3.960 -0.034 0.000 0.238 415 G C 1.056 175.979 174.900 0.038 0.000 1.259 415 G CA -0.327 44.777 45.100 0.007 0.000 0.843 415 G HN 0.454 nan 8.290 nan 0.000 0.582 416 I N -1.071 119.506 120.570 0.013 0.000 3.578 416 I HA 0.281 4.431 4.170 -0.034 0.000 0.295 416 I C -0.279 175.831 176.117 -0.012 0.000 1.280 416 I CA -0.067 61.249 61.300 0.026 0.000 1.347 416 I CB 0.108 38.133 38.000 0.042 0.000 1.051 416 I HN 0.015 nan 8.210 nan 0.000 0.460 417 V N 1.336 121.235 119.914 -0.024 0.000 2.483 417 V HA 0.283 4.383 4.120 -0.034 0.000 0.297 417 V C -0.803 175.290 176.094 -0.001 0.000 1.027 417 V CA -0.718 61.564 62.300 -0.030 0.000 0.855 417 V CB 1.345 33.131 31.823 -0.061 0.000 0.995 417 V HN 0.197 nan 8.190 nan 0.000 0.424 418 Y N 4.865 125.106 120.300 -0.099 0.000 2.425 418 Y HA 0.478 5.008 4.550 -0.034 0.000 0.331 418 Y C -0.079 175.720 175.900 -0.167 0.000 1.157 418 Y CA 0.179 58.209 58.100 -0.117 0.000 1.372 418 Y CB 1.195 39.593 38.460 -0.104 0.000 1.253 418 Y HN 0.410 nan 8.280 nan 0.000 0.536 419 V N 6.537 126.072 119.914 -0.632 0.000 2.409 419 V HA 0.139 4.239 4.120 -0.034 0.000 0.291 419 V C -0.603 174.959 176.094 -0.887 0.000 1.020 419 V CA -1.077 60.859 62.300 -0.607 0.000 0.848 419 V CB 1.473 32.911 31.823 -0.641 0.000 0.990 419 V HN 0.719 nan 8.190 nan 0.000 0.430 420 D N 3.599 123.788 120.400 -0.351 0.000 2.352 420 D HA 0.137 4.757 4.640 -0.034 0.000 0.245 420 D C 0.419 176.555 176.300 -0.273 0.000 1.224 420 D CA -0.072 53.806 54.000 -0.203 0.000 0.879 420 D CB 0.960 41.786 40.800 0.044 0.000 1.057 420 D HN 0.499 nan 8.370 nan 0.000 0.491 421 Y N 1.661 121.894 120.300 -0.112 0.000 2.497 421 Y HA -0.165 4.365 4.550 -0.033 0.000 0.292 421 Y C 2.610 178.447 175.900 -0.104 0.000 1.137 421 Y CA 0.913 58.923 58.100 -0.151 0.000 1.285 421 Y CB -0.300 38.013 38.460 -0.245 0.000 0.991 421 Y HN 0.427 nan 8.280 nan 0.000 0.556 422 S N -1.512 114.220 115.700 0.053 0.000 2.395 422 S HA -0.117 4.333 4.470 -0.034 0.000 0.225 422 S C 1.822 176.428 174.600 0.011 0.000 1.027 422 S CA 1.318 59.536 58.200 0.029 0.000 0.965 422 S CB -0.842 62.374 63.200 0.027 0.000 0.812 422 S HN 0.496 nan 8.310 nan 0.000 0.482 423 T N -3.227 111.327 114.554 -0.000 0.000 2.985 423 T HA 0.259 4.589 4.350 -0.034 0.000 0.254 423 T C 0.539 175.228 174.700 -0.018 0.000 1.021 423 T CA 0.133 62.228 62.100 -0.009 0.000 0.957 423 T CB -0.007 68.856 68.868 -0.009 0.000 1.047 423 T HN 0.144 nan 8.240 nan 0.000 0.511 424 Q N 0.203 119.985 119.800 -0.029 0.000 2.406 424 Q HA -0.168 4.151 4.340 -0.034 0.000 0.236 424 Q C 0.085 176.052 176.000 -0.055 0.000 0.799 424 Q CA 0.921 56.698 55.803 -0.043 0.000 1.286 424 Q CB -1.749 26.980 28.738 -0.015 0.000 1.615 424 Q HN 0.777 nan 8.270 nan 0.000 0.621 425 K N 1.255 121.627 120.400 -0.046 0.000 2.448 425 K HA 0.167 4.466 4.320 -0.034 0.000 0.278 425 K C -0.139 176.440 176.600 -0.035 0.000 1.009 425 K CA 0.166 56.433 56.287 -0.033 0.000 0.995 425 K CB 0.478 32.970 32.500 -0.013 0.000 0.917 425 K HN -0.078 nan 8.250 nan 0.000 0.481 426 R N 3.554 124.036 120.500 -0.030 0.000 2.407 426 R HA 0.457 4.776 4.340 -0.034 0.000 0.303 426 R C -0.734 175.568 176.300 0.002 0.000 0.981 426 R CA -0.277 55.809 56.100 -0.023 0.000 0.905 426 R CB 0.957 31.232 30.300 -0.042 0.000 1.099 426 R HN 0.524 nan 8.270 nan 0.000 0.459 427 I N 2.745 123.335 120.570 0.034 0.000 2.468 427 I HA 0.223 4.372 4.170 -0.034 0.000 0.284 427 I C -0.560 175.553 176.117 -0.007 0.000 1.038 427 I CA -1.119 60.190 61.300 0.016 0.000 1.083 427 I CB 2.046 40.041 38.000 -0.009 0.000 1.223 427 I HN 0.201 nan 8.210 nan 0.000 0.443 428 V N 6.849 126.722 119.914 -0.068 0.000 2.540 428 V HA 0.004 4.103 4.120 -0.034 0.000 0.297 428 V C 0.779 176.766 176.094 -0.178 0.000 1.024 428 V CA 0.044 62.217 62.300 -0.213 0.000 1.105 428 V CB -0.137 31.392 31.823 -0.489 0.000 0.938 428 V HN 0.660 nan 8.190 nan 0.000 0.482 429 K N 3.336 123.663 120.400 -0.122 0.000 2.120 429 K HA 0.180 4.480 4.320 -0.034 0.000 0.245 429 K C 0.644 177.264 176.600 0.033 0.000 1.024 429 K CA -0.726 55.550 56.287 -0.018 0.000 0.906 429 K CB 0.456 32.976 32.500 0.033 0.000 1.051 429 K HN 0.514 nan 8.250 nan 0.000 0.491 430 D N 0.549 121.051 120.400 0.171 0.000 2.149 430 D HA -0.164 4.456 4.640 -0.034 0.000 0.198 430 D C 1.920 178.385 176.300 0.275 0.000 0.990 430 D CA 1.726 55.912 54.000 0.311 0.000 0.839 430 D CB -0.310 40.649 40.800 0.264 0.000 0.948 430 D HN 0.560 nan 8.370 nan 0.000 0.460 431 S N -0.207 115.600 115.700 0.177 0.000 2.400 431 S HA -0.113 4.336 4.470 -0.034 0.000 0.232 431 S C 2.236 177.018 174.600 0.303 0.000 1.025 431 S CA 1.337 59.674 58.200 0.229 0.000 0.993 431 S CB -0.946 62.338 63.200 0.139 0.000 0.808 431 S HN 0.278 nan 8.310 nan 0.000 0.478 432 G N 0.420 109.287 108.800 0.112 0.000 2.421 432 G HA2 -0.113 3.827 3.960 -0.034 0.000 0.216 432 G HA3 -0.113 3.827 3.960 -0.034 0.000 0.216 432 G C 1.189 176.114 174.900 0.041 0.000 1.171 432 G CA 0.891 46.001 45.100 0.017 0.000 0.775 432 G HN 0.585 nan 8.290 nan 0.000 0.543 433 Y N -0.964 119.443 120.300 0.179 0.000 2.200 433 Y HA -0.026 4.503 4.550 -0.036 0.000 0.290 433 Y C 2.470 178.460 175.900 0.151 0.000 1.137 433 Y CA 0.612 58.789 58.100 0.128 0.000 1.163 433 Y CB -0.783 37.742 38.460 0.107 0.000 0.988 433 Y HN 0.398 nan 8.280 nan 0.000 0.518 434 W N -0.419 121.001 121.300 0.199 0.000 2.335 434 W HA -0.335 4.308 4.660 -0.030 0.000 0.311 434 W C 2.333 178.910 176.519 0.095 0.000 1.213 434 W CA 2.038 59.456 57.345 0.122 0.000 1.274 434 W CB -0.927 28.607 29.460 0.123 0.000 1.148 434 W HN 0.173 nan 8.180 nan 0.000 0.498 435 Y N 0.914 121.297 120.300 0.138 0.000 2.224 435 Y HA -0.199 4.332 4.550 -0.031 0.000 0.289 435 Y C 2.852 178.575 175.900 -0.295 0.000 1.146 435 Y CA 2.111 60.124 58.100 -0.145 0.000 1.182 435 Y CB -1.201 37.355 38.460 0.160 0.000 0.983 435 Y HN 0.008 nan 8.280 nan 0.000 0.524 436 S N 0.164 115.764 115.700 -0.166 0.000 2.374 436 S HA -0.234 4.215 4.470 -0.034 0.000 0.227 436 S C 1.946 176.337 174.600 -0.348 0.000 1.037 436 S CA 1.825 59.885 58.200 -0.233 0.000 1.024 436 S CB -0.432 62.741 63.200 -0.045 0.000 0.861 436 S HN 0.621 nan 8.310 nan 0.000 0.456 437 N N 0.932 119.430 118.700 -0.337 0.000 2.120 437 N HA -0.063 4.656 4.740 -0.034 0.000 0.188 437 N C 1.850 177.021 175.510 -0.566 0.000 1.024 437 N CA 1.447 54.270 53.050 -0.379 0.000 0.852 437 N CB -0.848 37.447 38.487 -0.320 0.000 1.003 437 N HN 0.300 nan 8.380 nan 0.000 0.424 438 V N 1.264 120.670 119.914 -0.847 0.000 2.332 438 V HA -0.198 3.902 4.120 -0.034 0.000 0.248 438 V C 2.501 177.897 176.094 -1.164 0.000 1.055 438 V CA 1.303 62.970 62.300 -1.055 0.000 1.038 438 V CB -0.577 30.451 31.823 -1.326 0.000 0.651 438 V HN 0.060 nan 8.190 nan 0.000 0.450 439 V N 0.181 119.395 119.914 -1.167 0.000 2.261 439 V HA -0.245 3.855 4.120 -0.034 0.000 0.246 439 V C 2.941 178.721 176.094 -0.523 0.000 1.047 439 V CA 2.600 64.278 62.300 -1.038 0.000 1.015 439 V CB -1.276 30.127 31.823 -0.700 0.000 0.642 439 V HN 0.652 nan 8.190 nan 0.000 0.446 440 K N 0.506 120.673 120.400 -0.388 0.000 2.063 440 K HA -0.257 4.043 4.320 -0.034 0.000 0.208 440 K C 1.645 178.133 176.600 -0.187 0.000 1.048 440 K CA 2.242 58.396 56.287 -0.221 0.000 0.928 440 K CB -1.349 31.040 32.500 -0.185 0.000 0.713 440 K HN 0.769 nan 8.250 nan 0.000 0.442 441 N N 0.059 118.603 118.700 -0.259 0.000 2.467 441 N HA -0.062 4.657 4.740 -0.034 0.000 0.184 441 N C 0.171 175.607 175.510 -0.123 0.000 1.106 441 N CA 0.230 53.167 53.050 -0.188 0.000 0.892 441 N CB 0.108 38.457 38.487 -0.229 0.000 0.969 441 N HN 0.506 nan 8.380 nan 0.000 0.454 442 N N 0.491 119.105 118.700 -0.144 0.000 2.716 442 N HA -0.185 4.535 4.740 -0.034 0.000 0.250 442 N C -0.260 175.365 175.510 0.192 0.000 1.033 442 N CA 1.078 54.202 53.050 0.122 0.000 0.727 442 N CB -1.131 37.519 38.487 0.272 0.000 0.950 442 N HN 0.558 nan 8.380 nan 0.000 0.541 443 G N -2.526 106.195 108.800 -0.131 0.000 2.350 443 G HA2 0.327 4.267 3.960 -0.034 0.000 0.276 443 G HA3 0.327 4.267 3.960 -0.034 0.000 0.276 443 G C -1.637 173.141 174.900 -0.205 0.000 1.313 443 G CA -0.394 44.720 45.100 0.023 0.000 0.903 443 G HN 0.262 nan 8.290 nan 0.000 0.490 444 L N 0.000 121.161 121.223 -0.103 0.000 2.949 444 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 444 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 444 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502