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 3mbo_1_E DATA FIRST_RESID 2 DATA SEQUENCE KLKIGITCYP SVGGSGVVGT ELGKQLAERG HEIHFITSGL PFRLNKVYPN DATA SEQUENCE IYFHEVTVNQ YSVFQYPPYD LALASKMAEV AQRENLDILH VHYAIPHAIC DATA SEQUENCE AYLAKQMIGE RIKIVTTLHG TDITVLGSDP SLNNLIRFGI EQSDVVTAVS DATA SEQUENCE HSLINETHEL VKPNKDIQTV YNFIDERVYF KRDMTQLKKE YGISESEKIL DATA SEQUENCE IHISNFRKVK RVQDVVQAFA KIVTEVDAKL LLVGDGPEFC TILQLVKNLH DATA SEQUENCE IEDRVLFLGK QDNVAELLAM SDLMLLLSEK ESFGLVLLEA MACGVPCIGT DATA SEQUENCE RVGGIPEVIQ HGDTGYLCEV GDTTGVADQA IQLLKDEELH RNMGERARES DATA SEQUENCE VYEQFRSEKI VSQYETIYYD VLRDD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 2 K CB 0.000 32.531 32.500 0.051 0.000 1.064 3 L N 1.011 122.284 121.223 0.084 0.000 2.358 3 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 3 L C -0.251 176.703 176.870 0.141 0.000 1.032 3 L CA -0.429 54.487 54.840 0.127 0.000 0.805 3 L CB 1.276 43.361 42.059 0.043 0.000 1.253 3 L HN 0.138 nan 8.230 nan 0.000 0.452 4 K N 1.913 122.340 120.400 0.044 0.000 2.507 4 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 4 K C -0.951 175.638 176.600 -0.018 0.000 0.969 4 K CA -0.166 56.163 56.287 0.070 0.000 0.908 4 K CB 1.238 33.776 32.500 0.063 0.000 1.127 4 K HN 0.241 nan 8.250 nan 0.000 0.437 5 I N 1.508 122.065 120.570 -0.022 0.000 2.460 5 I HA 0.451 4.621 4.170 -0.000 0.000 0.298 5 I C 0.700 176.787 176.117 -0.051 0.000 0.989 5 I CA -0.993 60.221 61.300 -0.144 0.000 1.173 5 I CB 1.599 39.414 38.000 -0.308 0.000 1.338 5 I HN 0.621 nan 8.210 nan 0.000 0.456 6 G N 6.649 115.400 108.800 -0.082 0.000 2.547 6 G HA2 0.620 4.580 3.960 -0.000 0.000 0.327 6 G HA3 0.620 4.580 3.960 -0.000 0.000 0.327 6 G C -0.412 174.447 174.900 -0.069 0.000 1.118 6 G CA -0.277 44.782 45.100 -0.069 0.000 1.022 6 G HN 0.471 nan 8.290 nan 0.000 0.464 7 I N 1.812 122.278 120.570 -0.174 0.000 2.440 7 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 7 I C 0.186 176.217 176.117 -0.143 0.000 0.995 7 I CA -0.091 61.074 61.300 -0.226 0.000 1.306 7 I CB 1.958 39.590 38.000 -0.613 0.000 1.407 7 I HN 0.255 nan 8.210 nan 0.000 0.501 8 T N 4.782 119.378 114.554 0.070 0.000 2.893 8 T HA 0.665 5.015 4.350 -0.000 0.000 0.293 8 T C -0.826 174.093 174.700 0.366 0.000 1.027 8 T CA -0.544 61.690 62.100 0.224 0.000 0.988 8 T CB 1.577 70.617 68.868 0.287 0.000 1.043 8 T HN 0.913 nan 8.240 nan 0.000 0.461 9 C N 0.887 120.467 119.300 0.465 0.000 2.959 9 C HA 0.577 5.037 4.460 -0.000 0.000 0.327 9 C C -1.589 173.752 174.990 0.584 0.000 1.315 9 C CA -1.411 57.892 59.018 0.474 0.000 1.216 9 C CB -0.313 27.510 27.740 0.139 0.000 1.343 9 C HN 0.720 nan 8.230 nan 0.000 0.454 10 Y N 1.434 121.829 120.300 0.158 0.000 2.296 10 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 10 Y C -1.492 174.460 175.900 0.086 0.000 1.292 10 Y CA -1.422 56.740 58.100 0.103 0.000 1.490 10 Y CB -0.327 38.120 38.460 -0.020 0.000 1.359 10 Y HN 0.533 nan 8.280 nan 0.000 0.599 11 P HA 0.007 nan 4.420 nan 0.000 0.278 11 P C 0.717 178.051 177.300 0.056 0.000 1.270 11 P CA 0.240 63.398 63.100 0.097 0.000 0.800 11 P CB 0.434 32.145 31.700 0.017 0.000 1.142 12 S N -1.562 114.132 115.700 -0.011 0.000 2.520 12 S HA -0.027 4.443 4.470 -0.000 0.000 0.249 12 S C 0.623 175.207 174.600 -0.027 0.000 0.983 12 S CA 0.656 58.832 58.200 -0.039 0.000 0.958 12 S CB -0.640 62.501 63.200 -0.098 0.000 0.750 12 S HN 0.152 nan 8.310 nan 0.000 0.527 13 V N 0.453 120.361 119.914 -0.010 0.000 2.513 13 V HA 0.774 4.894 4.120 -0.000 0.000 0.299 13 V C 0.379 176.476 176.094 0.005 0.000 1.035 13 V CA -0.100 62.196 62.300 -0.007 0.000 0.889 13 V CB 0.853 32.670 31.823 -0.010 0.000 0.988 13 V HN 0.339 nan 8.190 nan 0.000 0.440 14 G N 2.969 111.761 108.800 -0.014 0.000 2.742 14 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 14 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 14 G C 0.524 175.378 174.900 -0.075 0.000 1.220 14 G CA -0.154 44.924 45.100 -0.036 0.000 0.783 14 G HN 1.168 nan 8.290 nan 0.000 0.646 15 G N 0.767 109.523 108.800 -0.073 0.000 2.459 15 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 15 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 15 G C 2.435 177.171 174.900 -0.273 0.000 1.183 15 G CA 2.700 47.746 45.100 -0.089 0.000 0.776 15 G HN 2.197 nan 8.290 nan 0.000 0.552 16 S N 0.977 116.429 115.700 -0.413 0.000 2.359 16 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 16 S C 2.491 176.833 174.600 -0.430 0.000 1.039 16 S CA 1.922 59.671 58.200 -0.752 0.000 1.042 16 S CB -1.232 61.689 63.200 -0.465 0.000 0.915 16 S HN 0.561 nan 8.310 nan 0.000 0.439 17 G N 1.881 110.539 108.800 -0.237 0.000 2.480 17 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 17 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 17 G C 1.742 176.595 174.900 -0.079 0.000 1.200 17 G CA 1.980 47.039 45.100 -0.068 0.000 0.782 17 G HN 1.117 nan 8.290 nan 0.000 0.554 18 V N -0.926 118.932 119.914 -0.093 0.000 2.407 18 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 18 V C 2.665 178.675 176.094 -0.139 0.000 1.055 18 V CA 1.928 64.178 62.300 -0.082 0.000 1.049 18 V CB -0.723 31.060 31.823 -0.066 0.000 0.662 18 V HN 0.155 nan 8.190 nan 0.000 0.455 19 V N 1.922 121.716 119.914 -0.200 0.000 2.270 19 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 19 V C 3.020 178.954 176.094 -0.266 0.000 1.043 19 V CA 2.353 64.493 62.300 -0.267 0.000 1.014 19 V CB -1.574 30.169 31.823 -0.133 0.000 0.645 19 V HN 0.629 nan 8.190 nan 0.000 0.447 20 G N -0.635 107.928 108.800 -0.396 0.000 2.469 20 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 20 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 20 G C 1.668 176.371 174.900 -0.329 0.000 1.136 20 G CA 1.738 46.338 45.100 -0.833 0.000 0.759 20 G HN 0.481 nan 8.290 nan 0.000 0.562 21 T N 0.415 114.935 114.554 -0.057 0.000 2.639 21 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 21 T C 2.208 177.001 174.700 0.155 0.000 1.053 21 T CA 1.297 63.541 62.100 0.241 0.000 1.158 21 T CB -0.205 68.763 68.868 0.168 0.000 0.863 21 T HN 0.164 nan 8.240 nan 0.000 0.413 22 E N 0.968 121.175 120.200 0.012 0.000 2.085 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 22 E C 2.228 178.919 176.600 0.153 0.000 0.994 22 E CA 0.867 57.285 56.400 0.029 0.000 0.801 22 E CB -0.550 29.102 29.700 -0.079 0.000 0.743 22 E HN 0.348 nan 8.360 nan 0.000 0.453 23 L N 0.367 121.690 121.223 0.168 0.000 1.951 23 L HA -0.185 4.155 4.340 -0.000 0.000 0.222 23 L C 2.336 179.262 176.870 0.093 0.000 1.078 23 L CA 3.015 57.998 54.840 0.238 0.000 0.778 23 L CB -1.190 40.865 42.059 -0.007 0.000 0.893 23 L HN 0.183 nan 8.230 nan 0.000 0.436 24 G N -0.669 108.145 108.800 0.024 0.000 2.513 24 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 24 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 24 G C 1.704 176.686 174.900 0.137 0.000 1.160 24 G CA 1.041 46.171 45.100 0.050 0.000 0.767 24 G HN 0.344 nan 8.290 nan 0.000 0.571 25 K N 0.300 120.787 120.400 0.145 0.000 2.000 25 K HA -0.146 4.174 4.320 -0.000 0.000 0.218 25 K C 2.646 179.242 176.600 -0.007 0.000 1.053 25 K CA 1.834 58.108 56.287 -0.022 0.000 0.946 25 K CB -0.621 31.808 32.500 -0.119 0.000 0.723 25 K HN 0.422 nan 8.250 nan 0.000 0.446 26 Q N 0.142 119.979 119.800 0.061 0.000 2.170 26 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 26 Q C 2.283 178.341 176.000 0.097 0.000 0.976 26 Q CA 0.799 56.655 55.803 0.089 0.000 0.858 26 Q CB -0.035 28.781 28.738 0.129 0.000 0.907 26 Q HN 0.325 nan 8.270 nan 0.000 0.433 27 L N 0.139 121.416 121.223 0.090 0.000 2.191 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 27 L C 2.246 179.215 176.870 0.165 0.000 1.103 27 L CA 0.814 55.705 54.840 0.086 0.000 0.769 27 L CB -0.280 41.786 42.059 0.012 0.000 0.908 27 L HN 0.183 nan 8.230 nan 0.000 0.438 28 A N -0.505 122.395 122.820 0.133 0.000 1.898 28 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 28 A C 2.033 179.703 177.584 0.143 0.000 1.181 28 A CA 1.485 53.606 52.037 0.140 0.000 0.620 28 A CB -0.444 18.610 19.000 0.090 0.000 0.819 28 A HN 0.473 nan 8.150 nan 0.000 0.442 29 E N -0.488 119.790 120.200 0.131 0.000 2.187 29 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 29 E C 1.837 178.510 176.600 0.122 0.000 1.004 29 E CA 1.366 57.841 56.400 0.125 0.000 0.813 29 E CB -0.135 29.634 29.700 0.116 0.000 0.736 29 E HN 0.484 nan 8.360 nan 0.000 0.468 30 R N -0.645 119.955 120.500 0.166 0.000 2.313 30 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 30 R C 0.585 176.932 176.300 0.079 0.000 0.958 30 R CA 0.608 56.807 56.100 0.165 0.000 1.047 30 R CB 0.555 31.012 30.300 0.261 0.000 0.955 30 R HN 0.173 nan 8.270 nan 0.000 0.481 31 G N 1.152 109.988 108.800 0.060 0.000 2.638 31 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.269 31 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.269 31 G C -1.049 173.728 174.900 -0.204 0.000 1.141 31 G CA -0.704 44.367 45.100 -0.047 0.000 1.081 31 G HN 0.368 nan 8.290 nan 0.000 0.527 32 H N -0.075 119.028 119.070 0.056 0.000 2.689 32 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 32 H C -0.070 175.282 175.328 0.040 0.000 1.037 32 H CA -0.689 55.386 56.048 0.044 0.000 1.234 32 H CB 1.927 31.709 29.762 0.033 0.000 1.572 32 H HN 0.498 nan 8.280 nan 0.000 0.524 33 E N 3.845 124.144 120.200 0.164 0.000 2.406 33 E HA 0.067 4.417 4.350 -0.000 0.000 0.258 33 E C -0.401 176.287 176.600 0.147 0.000 1.043 33 E CA -0.083 56.413 56.400 0.161 0.000 0.929 33 E CB 0.300 30.146 29.700 0.243 0.000 0.969 33 E HN 0.310 nan 8.360 nan 0.000 0.462 34 I N 5.851 126.453 120.570 0.054 0.000 2.420 34 I HA 0.138 4.308 4.170 -0.000 0.000 0.282 34 I C -0.482 175.672 176.117 0.062 0.000 1.019 34 I CA -0.466 60.872 61.300 0.063 0.000 1.130 34 I CB 1.047 39.097 38.000 0.084 0.000 1.262 34 I HN 0.540 nan 8.210 nan 0.000 0.454 35 H N 6.574 125.709 119.070 0.108 0.000 2.685 35 H HA 0.266 4.822 4.556 -0.000 0.000 0.286 35 H C -0.592 174.746 175.328 0.016 0.000 1.102 35 H CA -0.406 55.702 56.048 0.100 0.000 1.254 35 H CB 0.744 30.430 29.762 -0.126 0.000 1.397 35 H HN 0.319 nan 8.280 nan 0.000 0.473 36 F N 3.526 123.550 119.950 0.124 0.000 2.487 36 F HA 0.083 4.610 4.527 -0.000 0.000 0.364 36 F C 0.816 176.674 175.800 0.098 0.000 1.126 36 F CA -0.169 57.901 58.000 0.117 0.000 1.135 36 F CB 0.137 39.227 39.000 0.151 0.000 1.127 36 F HN 0.392 nan 8.300 nan 0.000 0.559 37 I N 3.882 124.524 120.570 0.121 0.000 2.316 37 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 37 I C 0.259 176.476 176.117 0.166 0.000 1.107 37 I CA 0.017 61.377 61.300 0.099 0.000 1.219 37 I CB 0.523 38.512 38.000 -0.019 0.000 1.455 37 I HN 0.454 nan 8.210 nan 0.000 0.498 38 T N 1.676 116.371 114.554 0.236 0.000 2.916 38 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 38 T C 1.146 175.986 174.700 0.233 0.000 1.064 38 T CA -0.419 61.839 62.100 0.263 0.000 1.011 38 T CB 1.735 70.808 68.868 0.342 0.000 1.152 38 T HN 0.422 nan 8.240 nan 0.000 0.510 39 S N 1.103 116.945 115.700 0.237 0.000 2.355 39 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 39 S C 1.296 175.971 174.600 0.125 0.000 1.031 39 S CA 1.057 59.375 58.200 0.198 0.000 0.993 39 S CB -0.403 62.812 63.200 0.025 0.000 0.859 39 S HN 0.926 nan 8.310 nan 0.000 0.453 40 G N 0.953 109.828 108.800 0.125 0.000 3.341 40 G HA2 0.552 4.512 3.960 -0.000 0.000 0.186 40 G HA3 0.552 4.512 3.960 -0.000 0.000 0.186 40 G C -1.374 173.670 174.900 0.240 0.000 1.430 40 G CA -0.456 44.719 45.100 0.126 0.000 0.961 40 G HN 0.263 nan 8.290 nan 0.000 0.767 41 L N -0.513 120.843 121.223 0.222 0.000 2.464 41 L HA 0.653 4.993 4.340 -0.000 0.000 0.266 41 L C -2.726 174.142 176.870 -0.003 0.000 0.965 41 L CA -1.860 53.221 54.840 0.401 0.000 0.833 41 L CB 1.757 43.857 42.059 0.068 0.000 1.296 41 L HN 0.368 nan 8.230 nan 0.000 0.405 42 P HA 0.144 nan 4.420 nan 0.000 0.328 42 P C 0.340 177.490 177.300 -0.251 0.000 1.148 42 P CA 0.340 63.396 63.100 -0.073 0.000 1.138 42 P CB 0.605 32.380 31.700 0.124 0.000 1.381 43 F N 1.569 121.375 119.950 -0.239 0.000 2.659 43 F HA 0.553 5.080 4.527 -0.000 0.000 0.360 43 F C 0.706 176.319 175.800 -0.311 0.000 1.218 43 F CA -1.341 56.460 58.000 -0.332 0.000 1.317 43 F CB -0.462 38.184 39.000 -0.590 0.000 1.697 43 F HN -0.318 nan 8.300 nan 0.000 0.637 44 R N 2.371 122.600 120.500 -0.453 0.000 3.710 44 R HA 0.380 4.720 4.340 -0.000 0.000 0.201 44 R C -0.571 175.667 176.300 -0.103 0.000 1.641 44 R CA 0.024 55.914 56.100 -0.350 0.000 1.390 44 R CB -0.561 29.562 30.300 -0.295 0.000 1.341 44 R HN 0.624 nan 8.270 nan 0.000 0.728 45 L N 3.357 124.592 121.223 0.019 0.000 2.415 45 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 45 L C 1.100 178.095 176.870 0.209 0.000 1.244 45 L CA 0.061 55.020 54.840 0.199 0.000 1.113 45 L CB -1.077 41.174 42.059 0.320 0.000 1.352 45 L HN 0.894 nan 8.230 nan 0.000 0.433 46 N N 0.270 119.030 118.700 0.099 0.000 2.299 46 N HA -0.253 4.487 4.740 -0.000 0.000 0.201 46 N C 0.829 176.356 175.510 0.029 0.000 0.973 46 N CA 2.211 55.280 53.050 0.031 0.000 0.927 46 N CB 0.308 38.813 38.487 0.029 0.000 1.013 46 N HN 0.820 nan 8.380 nan 0.000 0.490 47 K N 0.707 121.128 120.400 0.034 0.000 2.259 47 K HA 0.274 4.594 4.320 -0.000 0.000 0.249 47 K C -0.859 175.801 176.600 0.101 0.000 0.942 47 K CA -0.482 55.793 56.287 -0.019 0.000 0.816 47 K CB 2.360 34.748 32.500 -0.188 0.000 1.155 47 K HN -0.238 nan 8.250 nan 0.000 0.428 48 V N 5.303 125.297 119.914 0.134 0.000 2.509 48 V HA 0.000 4.120 4.120 -0.000 0.000 0.297 48 V C -0.879 175.266 176.094 0.086 0.000 1.014 48 V CA 0.455 62.894 62.300 0.231 0.000 1.127 48 V CB -0.388 31.531 31.823 0.160 0.000 0.925 48 V HN 0.591 nan 8.190 nan 0.000 0.480 49 Y N 8.414 128.753 120.300 0.065 0.000 2.300 49 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 49 Y C -0.657 175.189 175.900 -0.091 0.000 1.270 49 Y CA -1.077 57.025 58.100 0.003 0.000 1.352 49 Y CB 0.772 39.251 38.460 0.032 0.000 1.286 49 Y HN 0.540 nan 8.280 nan 0.000 0.536 50 P HA -0.254 nan 4.420 nan 0.000 0.217 50 P C 0.162 177.396 177.300 -0.110 0.000 1.162 50 P CA 2.282 65.370 63.100 -0.020 0.000 0.901 50 P CB 0.215 31.939 31.700 0.040 0.000 0.793 51 N N -2.059 116.555 118.700 -0.143 0.000 2.160 51 N HA 0.057 4.797 4.740 -0.000 0.000 0.226 51 N C 0.272 175.413 175.510 -0.616 0.000 1.256 51 N CA -0.323 52.537 53.050 -0.317 0.000 0.890 51 N CB -0.896 37.531 38.487 -0.101 0.000 1.116 51 N HN 0.253 nan 8.380 nan 0.000 0.517 52 I N -0.689 119.592 120.570 -0.482 0.000 2.395 52 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 52 I C -1.232 174.381 176.117 -0.840 0.000 1.023 52 I CA -0.773 60.245 61.300 -0.470 0.000 1.350 52 I CB 0.435 38.419 38.000 -0.028 0.000 1.409 52 I HN -0.159 nan 8.210 nan 0.000 0.507 53 Y N 5.886 125.970 120.300 -0.360 0.000 2.468 53 Y HA 0.625 5.175 4.550 -0.000 0.000 0.342 53 Y C -0.796 174.948 175.900 -0.260 0.000 1.021 53 Y CA -0.845 56.936 58.100 -0.531 0.000 1.079 53 Y CB 1.574 39.922 38.460 -0.186 0.000 1.226 53 Y HN 0.418 nan 8.280 nan 0.000 0.460 54 F N 1.534 121.600 119.950 0.194 0.000 2.426 54 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 54 F C -0.235 175.665 175.800 0.166 0.000 1.124 54 F CA -0.904 57.138 58.000 0.071 0.000 1.008 54 F CB 0.938 39.693 39.000 -0.408 0.000 1.139 54 F HN 0.434 nan 8.300 nan 0.000 0.452 55 H N 2.414 121.605 119.070 0.202 0.000 2.718 55 H HA 0.175 4.731 4.556 -0.000 0.000 0.295 55 H C -0.491 174.917 175.328 0.134 0.000 1.051 55 H CA -0.672 55.462 56.048 0.144 0.000 1.260 55 H CB 1.489 31.325 29.762 0.123 0.000 1.403 55 H HN 0.708 nan 8.280 nan 0.000 0.488 56 E N 2.847 123.169 120.200 0.204 0.000 2.383 56 E HA 0.108 4.458 4.350 -0.000 0.000 0.264 56 E C -0.150 176.539 176.600 0.150 0.000 1.050 56 E CA -0.604 55.897 56.400 0.168 0.000 0.896 56 E CB 1.113 30.895 29.700 0.137 0.000 0.982 56 E HN 0.409 nan 8.360 nan 0.000 0.424 57 V N 2.093 122.094 119.914 0.145 0.000 2.334 57 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 57 V C 1.109 177.268 176.094 0.107 0.000 1.040 57 V CA -0.049 62.324 62.300 0.121 0.000 0.866 57 V CB 0.360 32.262 31.823 0.132 0.000 1.019 57 V HN 0.839 nan 8.190 nan 0.000 0.468 58 T N 1.832 116.434 114.554 0.081 0.000 2.821 58 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 58 T C 1.489 176.226 174.700 0.061 0.000 1.046 58 T CA 1.148 63.290 62.100 0.069 0.000 1.139 58 T CB -0.573 68.327 68.868 0.053 0.000 0.871 58 T HN 2.184 nan 8.240 nan 0.000 0.454 59 V N -0.255 119.685 119.914 0.043 0.000 4.075 59 V HA -0.228 3.892 4.120 -0.000 0.000 0.218 59 V C -0.283 175.773 176.094 -0.063 0.000 0.527 59 V CA 1.146 63.447 62.300 0.003 0.000 0.911 59 V CB -2.880 28.962 31.823 0.031 0.000 0.963 59 V HN 0.575 nan 8.190 nan 0.000 1.147 60 N N 2.165 120.859 118.700 -0.010 0.000 3.229 60 N HA 0.608 5.348 4.740 -0.000 0.000 0.275 60 N C 0.275 175.777 175.510 -0.014 0.000 1.225 60 N CA 1.082 54.149 53.050 0.029 0.000 1.119 60 N CB 0.934 39.464 38.487 0.071 0.000 1.392 60 N HN 1.239 nan 8.380 nan 0.000 0.520 61 Q N 1.118 120.845 119.800 -0.122 0.000 2.444 61 Q HA 0.309 4.649 4.340 -0.000 0.000 0.251 61 Q C -0.969 174.844 176.000 -0.312 0.000 0.939 61 Q CA -0.591 55.152 55.803 -0.100 0.000 0.740 61 Q CB 0.125 28.834 28.738 -0.049 0.000 1.308 61 Q HN 0.596 nan 8.270 nan 0.000 0.461 62 Y N 0.182 120.270 120.300 -0.353 0.000 2.426 62 Y HA 0.267 4.817 4.550 -0.000 0.000 0.249 62 Y C 0.970 176.656 175.900 -0.357 0.000 1.103 62 Y CA 0.100 57.709 58.100 -0.818 0.000 1.256 62 Y CB 1.676 39.718 38.460 -0.696 0.000 1.208 62 Y HN 0.586 nan 8.280 nan 0.000 0.519 63 S N 1.455 117.160 115.700 0.008 0.000 2.466 63 S HA 0.123 4.593 4.470 -0.000 0.000 0.286 63 S C 0.773 175.459 174.600 0.144 0.000 1.221 63 S CA 0.402 58.649 58.200 0.079 0.000 1.091 63 S CB -0.082 63.145 63.200 0.045 0.000 0.956 63 S HN 0.492 nan 8.310 nan 0.000 0.501 64 V N 1.667 121.691 119.914 0.184 0.000 4.614 64 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 64 V C 0.616 176.809 176.094 0.165 0.000 0.564 64 V CA 1.938 64.325 62.300 0.145 0.000 0.790 64 V CB -3.033 28.827 31.823 0.060 0.000 0.747 64 V HN 0.905 nan 8.190 nan 0.000 1.119 65 F N -1.639 118.274 119.950 -0.062 0.000 2.367 65 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 65 F C 1.883 177.576 175.800 -0.179 0.000 1.094 65 F CA 0.826 58.771 58.000 -0.092 0.000 1.409 65 F CB -0.209 38.725 39.000 -0.110 0.000 1.064 65 F HN 0.413 nan 8.300 nan 0.000 0.528 66 Q N -0.408 118.867 119.800 -0.874 0.000 2.171 66 Q HA -0.308 4.032 4.340 -0.000 0.000 0.177 66 Q C -0.896 173.964 176.000 -1.900 0.000 2.915 66 Q CA 2.406 57.412 55.803 -1.329 0.000 0.195 66 Q CB -1.785 26.175 28.738 -1.297 0.000 0.201 66 Q HN 0.716 nan 8.270 nan 0.000 0.378 67 Y N 0.490 120.138 120.300 -1.087 0.000 2.457 67 Y HA 0.534 5.084 4.550 -0.000 0.000 0.343 67 Y C -2.207 173.496 175.900 -0.327 0.000 0.994 67 Y CA -2.777 54.932 58.100 -0.652 0.000 1.031 67 Y CB 1.069 39.373 38.460 -0.259 0.000 1.246 67 Y HN -0.066 nan 8.280 nan 0.000 0.449 68 P HA -0.006 nan 4.420 nan 0.000 0.261 68 P C -2.299 175.138 177.300 0.229 0.000 1.173 68 P CA -0.550 62.752 63.100 0.337 0.000 0.760 68 P CB 0.280 32.135 31.700 0.257 0.000 0.783 69 P HA 0.132 nan 4.420 nan 0.000 0.250 69 P C 0.574 177.932 177.300 0.098 0.000 1.808 69 P CA -0.442 62.733 63.100 0.125 0.000 1.117 69 P CB -0.360 31.395 31.700 0.091 0.000 1.602 70 Y N 1.674 121.994 120.300 0.035 0.000 2.139 70 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 70 Y C 1.377 177.285 175.900 0.013 0.000 1.179 70 Y CA 1.923 60.032 58.100 0.015 0.000 1.161 70 Y CB -0.866 37.602 38.460 0.012 0.000 0.970 70 Y HN -0.057 nan 8.280 nan 0.000 0.511 71 D N 0.616 120.822 120.400 -0.324 0.000 2.133 71 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 71 D C 2.009 178.130 176.300 -0.298 0.000 1.001 71 D CA 2.029 55.794 54.000 -0.391 0.000 0.844 71 D CB -0.470 40.285 40.800 -0.074 0.000 0.944 71 D HN 0.403 nan 8.370 nan 0.000 0.447 72 L N 0.409 121.541 121.223 -0.152 0.000 2.209 72 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 72 L C 2.378 179.188 176.870 -0.099 0.000 1.094 72 L CA 0.848 55.633 54.840 -0.093 0.000 0.790 72 L CB -0.799 41.239 42.059 -0.034 0.000 0.932 72 L HN -0.054 nan 8.230 nan 0.000 0.447 73 A N -0.481 122.278 122.820 -0.102 0.000 1.940 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 73 A C 2.233 179.758 177.584 -0.099 0.000 1.176 73 A CA 1.819 53.815 52.037 -0.068 0.000 0.631 73 A CB -0.791 18.197 19.000 -0.020 0.000 0.814 73 A HN 0.334 nan 8.150 nan 0.000 0.446 74 L N -0.718 120.376 121.223 -0.216 0.000 2.201 74 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 74 L C 2.535 179.322 176.870 -0.138 0.000 1.105 74 L CA 1.784 56.493 54.840 -0.218 0.000 0.775 74 L CB -0.701 41.092 42.059 -0.443 0.000 0.913 74 L HN 0.344 nan 8.230 nan 0.000 0.440 75 A N -1.837 120.909 122.820 -0.123 0.000 1.855 75 A HA -0.143 4.177 4.320 -0.000 0.000 0.213 75 A C 2.471 180.018 177.584 -0.062 0.000 1.195 75 A CA 1.570 53.560 52.037 -0.078 0.000 0.610 75 A CB -1.060 17.903 19.000 -0.062 0.000 0.837 75 A HN 0.421 nan 8.150 nan 0.000 0.444 76 S N -0.635 115.033 115.700 -0.054 0.000 2.368 76 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 76 S C 2.169 176.749 174.600 -0.033 0.000 1.029 76 S CA 1.968 60.144 58.200 -0.040 0.000 0.988 76 S CB -0.282 62.901 63.200 -0.029 0.000 0.838 76 S HN 0.437 nan 8.310 nan 0.000 0.462 77 K N 1.367 121.751 120.400 -0.026 0.000 2.103 77 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 77 K C 1.972 178.555 176.600 -0.028 0.000 1.048 77 K CA 1.593 57.877 56.287 -0.005 0.000 0.930 77 K CB -0.533 31.978 32.500 0.019 0.000 0.716 77 K HN 0.427 nan 8.250 nan 0.000 0.444 78 M N -0.616 118.956 119.600 -0.047 0.000 2.086 78 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 78 M C 2.159 178.417 176.300 -0.070 0.000 1.067 78 M CA 1.909 57.172 55.300 -0.062 0.000 1.116 78 M CB -0.333 32.234 32.600 -0.055 0.000 1.348 78 M HN 0.271 nan 8.290 nan 0.000 0.407 79 A N -0.340 122.443 122.820 -0.062 0.000 1.898 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 79 A C 1.970 179.519 177.584 -0.058 0.000 1.181 79 A CA 1.757 53.756 52.037 -0.063 0.000 0.620 79 A CB -0.777 18.188 19.000 -0.060 0.000 0.819 79 A HN 0.559 nan 8.150 nan 0.000 0.442 80 E N -0.025 120.149 120.200 -0.043 0.000 2.038 80 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 80 E C 1.949 178.522 176.600 -0.045 0.000 1.000 80 E CA 1.881 58.263 56.400 -0.031 0.000 0.803 80 E CB -0.184 29.512 29.700 -0.007 0.000 0.750 80 E HN 0.302 nan 8.360 nan 0.000 0.448 81 V N 1.418 121.298 119.914 -0.057 0.000 2.261 81 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 81 V C 2.563 178.556 176.094 -0.168 0.000 1.047 81 V CA 1.891 64.123 62.300 -0.113 0.000 1.015 81 V CB -1.006 30.699 31.823 -0.196 0.000 0.642 81 V HN 0.489 nan 8.190 nan 0.000 0.446 82 A N -1.127 121.604 122.820 -0.148 0.000 1.997 82 A HA -0.358 3.962 4.320 -0.000 0.000 0.221 82 A C 2.172 179.682 177.584 -0.122 0.000 1.172 82 A CA 2.499 54.451 52.037 -0.142 0.000 0.645 82 A CB -0.461 18.476 19.000 -0.106 0.000 0.813 82 A HN 0.689 nan 8.150 nan 0.000 0.454 83 Q N -1.783 117.958 119.800 -0.098 0.000 2.036 83 Q HA -0.032 4.308 4.340 -0.000 0.000 0.195 83 Q C 2.472 178.424 176.000 -0.079 0.000 0.971 83 Q CA 0.514 56.271 55.803 -0.077 0.000 0.826 83 Q CB -0.142 28.561 28.738 -0.058 0.000 0.896 83 Q HN 0.404 nan 8.270 nan 0.000 0.449 84 R N 1.089 121.543 120.500 -0.078 0.000 2.083 84 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 84 R C 0.241 176.483 176.300 -0.098 0.000 1.137 84 R CA 1.118 57.176 56.100 -0.071 0.000 0.951 84 R CB -0.301 29.968 30.300 -0.052 0.000 0.851 84 R HN 0.264 nan 8.270 nan 0.000 0.434 85 E N 1.688 121.790 120.200 -0.163 0.000 2.073 85 E HA 0.102 4.452 4.350 -0.000 0.000 0.269 85 E C -0.692 175.776 176.600 -0.219 0.000 0.917 85 E CA -0.741 55.522 56.400 -0.227 0.000 0.757 85 E CB 0.581 29.986 29.700 -0.491 0.000 1.111 85 E HN 0.008 nan 8.360 nan 0.000 0.410 86 N N 3.523 122.149 118.700 -0.124 0.000 2.411 86 N HA 0.002 4.742 4.740 -0.000 0.000 0.265 86 N C -0.945 174.501 175.510 -0.107 0.000 1.266 86 N CA 0.345 53.338 53.050 -0.094 0.000 0.889 86 N CB 0.323 38.778 38.487 -0.054 0.000 1.069 86 N HN 0.393 nan 8.380 nan 0.000 0.476 87 L N 2.633 123.785 121.223 -0.118 0.000 2.334 87 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 87 L C 0.667 177.486 176.870 -0.085 0.000 1.014 87 L CA -0.853 53.915 54.840 -0.120 0.000 0.815 87 L CB 1.823 43.788 42.059 -0.156 0.000 1.268 87 L HN 0.560 nan 8.230 nan 0.000 0.428 88 D N 1.597 121.948 120.400 -0.082 0.000 2.290 88 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 88 D C 0.214 176.458 176.300 -0.094 0.000 0.967 88 D CA 1.127 55.080 54.000 -0.079 0.000 0.893 88 D CB 0.802 41.552 40.800 -0.083 0.000 1.037 88 D HN 0.172 nan 8.370 nan 0.000 0.477 89 I N 0.449 120.935 120.570 -0.140 0.000 2.693 89 I HA 0.215 4.385 4.170 -0.000 0.000 0.303 89 I C -1.025 175.031 176.117 -0.102 0.000 1.025 89 I CA -0.732 60.487 61.300 -0.135 0.000 1.086 89 I CB 2.712 40.554 38.000 -0.263 0.000 1.268 89 I HN -0.209 nan 8.210 nan 0.000 0.440 90 L N 5.829 127.021 121.223 -0.052 0.000 2.445 90 L HA 0.346 4.686 4.340 -0.000 0.000 0.252 90 L C -0.716 176.175 176.870 0.035 0.000 1.105 90 L CA -0.265 54.563 54.840 -0.020 0.000 0.943 90 L CB -0.156 41.886 42.059 -0.027 0.000 1.277 90 L HN 0.463 nan 8.230 nan 0.000 0.465 91 H N 3.361 122.431 119.070 0.000 0.000 3.067 91 H HA 0.259 4.815 4.556 -0.000 0.000 0.265 91 H C -0.594 174.820 175.328 0.143 0.000 1.234 91 H CA 0.212 56.308 56.048 0.080 0.000 1.452 91 H CB 0.716 30.558 29.762 0.133 0.000 1.527 91 H HN 0.275 nan 8.280 nan 0.000 0.486 92 V N 6.228 126.265 119.914 0.206 0.000 2.834 92 V HA 0.129 4.249 4.120 -0.000 0.000 0.301 92 V C 0.344 176.629 176.094 0.318 0.000 1.066 92 V CA -0.246 62.236 62.300 0.302 0.000 1.052 92 V CB 1.210 33.147 31.823 0.189 0.000 1.021 92 V HN 0.806 nan 8.190 nan 0.000 0.480 93 H N 2.826 122.024 119.070 0.213 0.000 2.768 93 H HA 0.322 4.878 4.556 -0.000 0.000 0.371 93 H C -1.248 174.060 175.328 -0.033 0.000 1.151 93 H CA -0.511 55.634 56.048 0.163 0.000 1.165 93 H CB 1.596 31.455 29.762 0.161 0.000 1.722 93 H HN 0.665 nan 8.280 nan 0.000 0.543 94 Y N 0.614 120.918 120.300 0.007 0.000 2.630 94 Y HA -0.299 4.251 4.550 -0.000 0.000 0.041 94 Y C 0.635 176.441 175.900 -0.157 0.000 1.819 94 Y CA 0.396 58.382 58.100 -0.190 0.000 1.325 94 Y CB -0.477 37.653 38.460 -0.550 0.000 1.976 94 Y HN 0.871 nan 8.280 nan 0.000 0.273 95 A N 5.170 127.776 122.820 -0.355 0.000 1.877 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 95 A C 1.720 179.332 177.584 0.046 0.000 1.186 95 A CA 1.926 53.881 52.037 -0.138 0.000 0.620 95 A CB -0.253 18.622 19.000 -0.209 0.000 0.822 95 A HN 0.681 nan 8.150 nan 0.000 0.443 96 I N -0.303 120.318 120.570 0.086 0.000 2.876 96 I HA -0.028 4.142 4.170 -0.000 0.000 0.264 96 I C -0.679 175.619 176.117 0.301 0.000 1.204 96 I CA 0.417 61.828 61.300 0.184 0.000 1.485 96 I CB -2.022 36.070 38.000 0.153 0.000 1.103 96 I HN 0.229 nan 8.210 nan 0.000 0.446 97 P HA 0.028 nan 4.420 nan 0.000 0.216 97 P C 1.728 179.254 177.300 0.378 0.000 1.151 97 P CA 1.289 64.670 63.100 0.468 0.000 0.863 97 P CB 0.000 32.132 31.700 0.719 0.000 0.790 98 H N -0.462 118.756 119.070 0.246 0.000 2.372 98 H HA 0.143 4.699 4.556 -0.000 0.000 0.301 98 H C 1.884 177.287 175.328 0.124 0.000 1.065 98 H CA 0.840 57.002 56.048 0.189 0.000 1.364 98 H CB -0.201 29.706 29.762 0.241 0.000 1.406 98 H HN 0.042 nan 8.280 nan 0.000 0.521 99 A N 1.711 124.672 122.820 0.235 0.000 1.940 99 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 99 A C 2.206 179.879 177.584 0.148 0.000 1.176 99 A CA 1.250 53.366 52.037 0.131 0.000 0.631 99 A CB -0.366 18.668 19.000 0.058 0.000 0.814 99 A HN 0.210 nan 8.150 nan 0.000 0.446 100 I N -0.415 120.258 120.570 0.171 0.000 2.761 100 I HA -0.140 4.030 4.170 -0.000 0.000 0.261 100 I C 2.183 178.431 176.117 0.220 0.000 1.198 100 I CA 0.604 62.036 61.300 0.220 0.000 1.482 100 I CB -1.771 36.339 38.000 0.184 0.000 1.100 100 I HN 0.367 nan 8.210 nan 0.000 0.445 101 C N 0.943 120.322 119.300 0.132 0.000 2.505 101 C HA 0.148 4.608 4.460 -0.000 0.000 0.279 101 C C 3.156 178.178 174.990 0.053 0.000 1.316 101 C CA 0.508 59.561 59.018 0.057 0.000 1.720 101 C CB -1.022 26.702 27.740 -0.028 0.000 2.050 101 C HN 0.542 nan 8.230 nan 0.000 0.493 102 A N 0.151 123.020 122.820 0.082 0.000 1.948 102 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 102 A C 1.990 179.614 177.584 0.067 0.000 1.177 102 A CA 2.148 54.222 52.037 0.062 0.000 0.636 102 A CB -0.983 18.061 19.000 0.073 0.000 0.815 102 A HN 0.688 nan 8.150 nan 0.000 0.449 103 Y N 0.298 120.606 120.300 0.012 0.000 2.133 103 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 103 Y C 1.987 177.906 175.900 0.031 0.000 1.134 103 Y CA 1.773 59.883 58.100 0.018 0.000 1.133 103 Y CB -0.540 37.955 38.460 0.059 0.000 0.987 103 Y HN 0.200 nan 8.280 nan 0.000 0.502 104 L N -0.011 121.128 121.223 -0.141 0.000 2.043 104 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 104 L C 2.786 179.528 176.870 -0.212 0.000 1.075 104 L CA 1.403 56.109 54.840 -0.223 0.000 0.752 104 L CB -1.046 40.992 42.059 -0.034 0.000 0.891 104 L HN 0.415 nan 8.230 nan 0.000 0.432 105 A N 0.010 122.752 122.820 -0.130 0.000 1.877 105 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 105 A C 2.363 179.867 177.584 -0.133 0.000 1.186 105 A CA 2.085 54.056 52.037 -0.109 0.000 0.620 105 A CB -0.523 18.433 19.000 -0.073 0.000 0.822 105 A HN 0.343 nan 8.150 nan 0.000 0.443 106 K N -1.028 119.284 120.400 -0.147 0.000 2.113 106 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 106 K C 2.075 178.574 176.600 -0.169 0.000 1.047 106 K CA 1.705 57.911 56.287 -0.134 0.000 0.928 106 K CB -0.076 32.367 32.500 -0.096 0.000 0.716 106 K HN 0.438 nan 8.250 nan 0.000 0.446 107 Q N -0.361 119.269 119.800 -0.283 0.000 2.212 107 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 107 Q C 1.987 177.897 176.000 -0.151 0.000 0.950 107 Q CA 0.996 56.653 55.803 -0.243 0.000 0.863 107 Q CB 0.065 28.571 28.738 -0.387 0.000 0.944 107 Q HN 0.444 nan 8.270 nan 0.000 0.465 108 M N 0.445 119.958 119.600 -0.144 0.000 2.229 108 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 108 M C 1.666 177.922 176.300 -0.073 0.000 1.063 108 M CA 1.103 56.346 55.300 -0.094 0.000 1.114 108 M CB -0.024 32.524 32.600 -0.086 0.000 1.387 108 M HN 0.129 nan 8.290 nan 0.000 0.420 109 I N -3.141 117.382 120.570 -0.077 0.000 3.805 109 I HA 0.471 4.641 4.170 -0.000 0.000 0.337 109 I C 0.616 176.700 176.117 -0.056 0.000 1.539 109 I CA -0.228 61.035 61.300 -0.061 0.000 1.176 109 I CB -0.568 37.394 38.000 -0.063 0.000 1.248 109 I HN 0.345 nan 8.210 nan 0.000 0.437 110 G N 1.637 110.402 108.800 -0.058 0.000 2.246 110 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 110 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 110 G C 0.232 175.108 174.900 -0.039 0.000 1.055 110 G CA 0.540 45.613 45.100 -0.045 0.000 0.851 110 G HN 0.756 nan 8.290 nan 0.000 0.500 111 E N -2.033 118.138 120.200 -0.048 0.000 2.513 111 E HA -0.239 4.111 4.350 -0.000 0.000 0.257 111 E C 0.867 177.450 176.600 -0.029 0.000 1.098 111 E CA 0.956 57.335 56.400 -0.035 0.000 0.752 111 E CB -0.423 29.266 29.700 -0.017 0.000 1.324 111 E HN 0.690 nan 8.360 nan 0.000 0.403 112 R N 0.951 121.429 120.500 -0.036 0.000 3.194 112 R HA 0.548 4.888 4.340 -0.000 0.000 0.306 112 R C -0.604 175.674 176.300 -0.037 0.000 1.347 112 R CA -0.087 55.995 56.100 -0.031 0.000 1.540 112 R CB 0.295 30.577 30.300 -0.030 0.000 1.352 112 R HN 0.260 nan 8.270 nan 0.000 0.621 113 I N -0.216 120.333 120.570 -0.035 0.000 2.809 113 I HA 0.195 4.364 4.170 -0.000 0.000 0.301 113 I C -1.767 174.332 176.117 -0.031 0.000 1.660 113 I CA -0.933 60.344 61.300 -0.039 0.000 0.950 113 I CB 1.947 39.916 38.000 -0.052 0.000 1.388 113 I HN 0.034 nan 8.210 nan 0.000 0.569 114 K N 5.314 125.695 120.400 -0.031 0.000 2.376 114 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 114 K C -1.206 175.379 176.600 -0.025 0.000 0.939 114 K CA -0.450 55.825 56.287 -0.021 0.000 0.809 114 K CB 2.083 34.579 32.500 -0.007 0.000 1.121 114 K HN 0.437 nan 8.250 nan 0.000 0.425 115 I N 2.853 123.407 120.570 -0.026 0.000 2.312 115 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 115 I C -0.287 175.785 176.117 -0.075 0.000 1.008 115 I CA -1.011 60.265 61.300 -0.041 0.000 1.226 115 I CB 1.441 39.425 38.000 -0.026 0.000 1.371 115 I HN 0.027 nan 8.210 nan 0.000 0.468 116 V N 5.708 125.543 119.914 -0.132 0.000 2.334 116 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 116 V C 0.086 175.876 176.094 -0.508 0.000 1.016 116 V CA -0.374 61.774 62.300 -0.253 0.000 0.832 116 V CB 1.437 33.166 31.823 -0.157 0.000 0.999 116 V HN 0.713 nan 8.190 nan 0.000 0.439 117 T N 3.046 117.402 114.554 -0.329 0.000 2.794 117 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 117 T C 0.206 174.745 174.700 -0.268 0.000 0.987 117 T CA -0.472 61.459 62.100 -0.282 0.000 0.993 117 T CB 1.402 70.177 68.868 -0.155 0.000 0.939 117 T HN 0.798 nan 8.240 nan 0.000 0.449 118 T N 1.586 115.984 114.554 -0.260 0.000 2.815 118 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 118 T C -0.341 174.198 174.700 -0.269 0.000 1.000 118 T CA -0.931 61.024 62.100 -0.243 0.000 0.958 118 T CB 0.064 68.820 68.868 -0.186 0.000 0.944 118 T HN 0.243 nan 8.240 nan 0.000 0.442 119 L N 5.042 126.100 121.223 -0.275 0.000 2.410 119 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 119 L C 0.966 177.635 176.870 -0.336 0.000 1.152 119 L CA 0.005 54.686 54.840 -0.264 0.000 0.855 119 L CB 0.141 42.064 42.059 -0.227 0.000 1.129 119 L HN 0.639 nan 8.230 nan 0.000 0.463 120 H N 1.243 120.232 119.070 -0.136 0.000 2.670 120 H HA 0.248 4.804 4.556 -0.000 0.000 0.361 120 H C 0.818 176.106 175.328 -0.067 0.000 1.169 120 H CA -0.071 55.953 56.048 -0.041 0.000 1.198 120 H CB 1.971 31.770 29.762 0.061 0.000 1.700 120 H HN 0.700 nan 8.280 nan 0.000 0.542 121 G N 0.377 109.255 108.800 0.129 0.000 2.440 121 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 121 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 121 G C 1.355 176.281 174.900 0.044 0.000 1.154 121 G CA 1.445 46.584 45.100 0.066 0.000 0.767 121 G HN 0.648 nan 8.290 nan 0.000 0.552 122 T N 1.179 115.802 114.554 0.116 0.000 2.881 122 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 122 T C 1.841 176.561 174.700 0.034 0.000 1.068 122 T CA 1.575 63.752 62.100 0.129 0.000 1.131 122 T CB -0.342 68.667 68.868 0.235 0.000 0.871 122 T HN 0.492 nan 8.240 nan 0.000 0.479 123 D N 1.438 121.708 120.400 -0.216 0.000 2.263 123 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 123 D C 1.675 177.877 176.300 -0.165 0.000 0.971 123 D CA 0.571 54.350 54.000 -0.367 0.000 0.867 123 D CB -0.257 40.058 40.800 -0.810 0.000 0.929 123 D HN 0.386 nan 8.370 nan 0.000 0.492 124 I N 0.174 120.675 120.570 -0.116 0.000 3.445 124 I HA -0.010 4.160 4.170 -0.000 0.000 0.288 124 I C 1.862 177.965 176.117 -0.025 0.000 1.198 124 I CA 0.514 61.771 61.300 -0.072 0.000 1.417 124 I CB -0.933 37.015 38.000 -0.087 0.000 1.205 124 I HN -0.014 nan 8.210 nan 0.000 0.448 125 T N 2.452 117.004 114.554 -0.003 0.000 2.569 125 T HA -0.136 4.214 4.350 -0.000 0.000 0.263 125 T C 1.856 176.575 174.700 0.031 0.000 1.074 125 T CA 2.483 64.597 62.100 0.024 0.000 1.176 125 T CB -0.484 68.411 68.868 0.046 0.000 0.863 125 T HN 0.304 nan 8.240 nan 0.000 0.410 126 V N -1.727 118.214 119.914 0.045 0.000 3.565 126 V HA 0.341 4.461 4.120 -0.000 0.000 0.260 126 V C 1.782 177.907 176.094 0.050 0.000 1.231 126 V CA 0.415 62.746 62.300 0.052 0.000 1.100 126 V CB -0.393 31.472 31.823 0.070 0.000 0.807 126 V HN 0.183 nan 8.190 nan 0.000 0.454 127 L N 1.840 123.089 121.223 0.045 0.000 2.463 127 L HA 0.492 4.832 4.340 -0.000 0.000 0.219 127 L C 2.482 179.364 176.870 0.021 0.000 1.088 127 L CA 1.651 56.517 54.840 0.043 0.000 0.849 127 L CB -0.962 41.130 42.059 0.055 0.000 1.012 127 L HN 0.374 nan 8.230 nan 0.000 0.468 128 G N -0.981 107.822 108.800 0.006 0.000 2.484 128 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 128 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 128 G C 1.664 176.570 174.900 0.009 0.000 1.130 128 G CA 0.991 46.091 45.100 -0.000 0.000 0.784 128 G HN 0.486 nan 8.290 nan 0.000 0.543 129 S N -0.166 115.544 115.700 0.016 0.000 2.406 129 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 129 S C 0.786 175.397 174.600 0.019 0.000 1.020 129 S CA 0.421 58.632 58.200 0.018 0.000 0.965 129 S CB 0.015 63.229 63.200 0.023 0.000 0.798 129 S HN 0.203 nan 8.310 nan 0.000 0.488 130 D N 3.210 123.623 120.400 0.022 0.000 2.343 130 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 130 D C -1.768 174.542 176.300 0.016 0.000 1.187 130 D CA -2.298 51.715 54.000 0.021 0.000 0.875 130 D CB 1.495 42.312 40.800 0.028 0.000 1.136 130 D HN 0.034 nan 8.370 nan 0.000 0.469 131 P HA -0.096 nan 4.420 nan 0.000 0.219 131 P C 1.263 178.566 177.300 0.005 0.000 1.150 131 P CA 0.555 63.660 63.100 0.007 0.000 0.814 131 P CB 0.217 31.920 31.700 0.006 0.000 0.787 132 S N -1.692 114.011 115.700 0.006 0.000 2.500 132 S HA -0.073 4.397 4.470 -0.000 0.000 0.239 132 S C 1.312 175.917 174.600 0.008 0.000 0.989 132 S CA 0.944 59.146 58.200 0.003 0.000 0.951 132 S CB -0.475 62.726 63.200 0.003 0.000 0.759 132 S HN -0.087 nan 8.310 nan 0.000 0.523 133 L N 0.370 121.602 121.223 0.015 0.000 2.854 133 L HA 0.365 4.705 4.340 -0.000 0.000 0.249 133 L C 1.650 178.531 176.870 0.019 0.000 1.091 133 L CA 0.596 55.449 54.840 0.022 0.000 0.935 133 L CB -1.147 40.933 42.059 0.035 0.000 1.367 133 L HN 0.341 nan 8.230 nan 0.000 0.524 134 N N 0.208 118.916 118.700 0.013 0.000 2.149 134 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 134 N C 1.369 176.887 175.510 0.012 0.000 1.019 134 N CA 1.694 54.751 53.050 0.010 0.000 0.857 134 N CB 0.040 38.532 38.487 0.008 0.000 0.997 134 N HN 0.410 nan 8.380 nan 0.000 0.426 135 N N -0.226 118.479 118.700 0.008 0.000 2.149 135 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 135 N C 1.377 176.898 175.510 0.019 0.000 1.019 135 N CA 0.707 53.760 53.050 0.005 0.000 0.857 135 N CB -0.058 38.421 38.487 -0.013 0.000 0.997 135 N HN 0.161 nan 8.380 nan 0.000 0.426 136 L N 0.670 121.904 121.223 0.019 0.000 2.027 136 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 136 L C 1.669 178.582 176.870 0.073 0.000 1.074 136 L CA 1.382 56.248 54.840 0.043 0.000 0.745 136 L CB -0.665 41.416 42.059 0.037 0.000 0.898 136 L HN 0.135 nan 8.230 nan 0.000 0.433 137 I N -0.975 119.618 120.570 0.039 0.000 2.179 137 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 137 I C 2.613 178.735 176.117 0.009 0.000 1.088 137 I CA 1.081 62.391 61.300 0.016 0.000 1.357 137 I CB -0.755 37.232 38.000 -0.022 0.000 1.051 137 I HN 0.203 nan 8.210 nan 0.000 0.409 138 R N 0.258 120.768 120.500 0.016 0.000 2.162 138 R HA -0.306 4.034 4.340 -0.000 0.000 0.245 138 R C 2.425 178.737 176.300 0.021 0.000 1.129 138 R CA 2.438 58.546 56.100 0.013 0.000 0.940 138 R CB -0.690 29.630 30.300 0.034 0.000 0.875 138 R HN 0.303 nan 8.270 nan 0.000 0.437 139 F N 0.461 120.356 119.950 -0.091 0.000 2.126 139 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 139 F C 2.100 177.804 175.800 -0.160 0.000 1.096 139 F CA 1.967 59.884 58.000 -0.138 0.000 1.255 139 F CB -0.852 38.051 39.000 -0.163 0.000 0.997 139 F HN 0.174 nan 8.300 nan 0.000 0.479 140 G N 0.693 109.464 108.800 -0.048 0.000 2.484 140 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 140 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 140 G C 1.762 176.565 174.900 -0.161 0.000 1.219 140 G CA 1.324 46.361 45.100 -0.105 0.000 0.791 140 G HN 0.448 nan 8.290 nan 0.000 0.550 141 I N 0.648 121.144 120.570 -0.124 0.000 2.264 141 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 141 I C 2.707 178.732 176.117 -0.154 0.000 1.111 141 I CA 1.374 62.594 61.300 -0.133 0.000 1.382 141 I CB -0.319 37.607 38.000 -0.123 0.000 1.060 141 I HN 0.265 nan 8.210 nan 0.000 0.418 142 E N 0.312 120.401 120.200 -0.185 0.000 2.046 142 E HA -0.236 4.114 4.350 -0.000 0.000 0.190 142 E C 2.136 178.579 176.600 -0.262 0.000 0.982 142 E CA 0.844 57.125 56.400 -0.198 0.000 0.800 142 E CB -0.057 29.531 29.700 -0.188 0.000 0.756 142 E HN 0.303 nan 8.360 nan 0.000 0.449 143 Q N 0.736 120.278 119.800 -0.429 0.000 2.436 143 Q HA 0.047 4.387 4.340 -0.000 0.000 0.209 143 Q C -0.034 175.847 176.000 -0.197 0.000 0.965 143 Q CA 0.286 55.825 55.803 -0.439 0.000 0.910 143 Q CB 0.289 28.488 28.738 -0.898 0.000 0.980 143 Q HN -0.049 nan 8.270 nan 0.000 0.491 144 S N 1.013 116.615 115.700 -0.163 0.000 2.549 144 S HA 0.009 4.479 4.470 -0.000 0.000 0.279 144 S C 0.222 174.771 174.600 -0.086 0.000 1.321 144 S CA -0.302 57.840 58.200 -0.097 0.000 1.054 144 S CB 1.020 64.156 63.200 -0.106 0.000 0.899 144 S HN 0.270 nan 8.310 nan 0.000 0.497 145 D N 1.214 121.578 120.400 -0.060 0.000 2.117 145 D HA -0.019 4.621 4.640 -0.000 0.000 0.197 145 D C 0.220 176.487 176.300 -0.055 0.000 0.987 145 D CA 1.121 55.092 54.000 -0.048 0.000 0.829 145 D CB 0.135 40.918 40.800 -0.028 0.000 0.961 145 D HN 0.268 nan 8.370 nan 0.000 0.460 146 V N 0.091 119.963 119.914 -0.070 0.000 2.876 146 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 146 V C -0.545 175.477 176.094 -0.120 0.000 1.085 146 V CA -0.895 61.355 62.300 -0.083 0.000 0.945 146 V CB 2.777 34.560 31.823 -0.067 0.000 1.017 146 V HN -0.251 nan 8.190 nan 0.000 0.428 147 V N 2.508 122.347 119.914 -0.125 0.000 2.709 147 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 147 V C -0.161 175.837 176.094 -0.160 0.000 1.062 147 V CA -0.367 61.843 62.300 -0.150 0.000 0.901 147 V CB 2.332 34.068 31.823 -0.145 0.000 1.003 147 V HN 1.075 nan 8.190 nan 0.000 0.425 148 T N 1.278 115.724 114.554 -0.180 0.000 2.903 148 T HA 0.933 5.283 4.350 -0.000 0.000 0.299 148 T C -0.542 174.017 174.700 -0.234 0.000 1.093 148 T CA -0.278 61.699 62.100 -0.205 0.000 1.002 148 T CB 2.196 70.936 68.868 -0.212 0.000 1.127 148 T HN 1.225 nan 8.240 nan 0.000 0.488 149 A N 1.243 123.903 122.820 -0.267 0.000 2.387 149 A HA 0.776 5.096 4.320 -0.000 0.000 0.303 149 A C 1.105 178.492 177.584 -0.328 0.000 1.145 149 A CA -0.341 51.527 52.037 -0.282 0.000 0.801 149 A CB 1.352 20.211 19.000 -0.234 0.000 1.342 149 A HN 1.736 nan 8.150 nan 0.000 0.440 150 V N -1.254 118.477 119.914 -0.306 0.000 3.649 150 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 150 V C 0.492 176.445 176.094 -0.235 0.000 1.281 150 V CA 1.134 63.233 62.300 -0.336 0.000 1.143 150 V CB -1.756 29.848 31.823 -0.366 0.000 0.892 150 V HN 1.430 nan 8.190 nan 0.000 0.441 151 S N -2.015 113.568 115.700 -0.196 0.000 2.724 151 S HA 0.441 4.911 4.470 -0.000 0.000 0.278 151 S C 0.284 174.729 174.600 -0.259 0.000 1.190 151 S CA -0.344 57.803 58.200 -0.088 0.000 0.860 151 S CB 0.979 64.321 63.200 0.237 0.000 1.206 151 S HN 0.199 nan 8.310 nan 0.000 0.507 152 H N 0.526 119.627 119.070 0.052 0.000 2.431 152 H HA 0.169 4.725 4.556 -0.000 0.000 0.295 152 H C 2.433 177.786 175.328 0.043 0.000 1.038 152 H CA 1.446 57.510 56.048 0.027 0.000 1.360 152 H CB -0.263 29.530 29.762 0.051 0.000 1.433 152 H HN 0.622 nan 8.280 nan 0.000 0.536 153 S N 1.117 116.926 115.700 0.182 0.000 2.372 153 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 153 S C 2.193 176.836 174.600 0.071 0.000 1.044 153 S CA 0.950 59.223 58.200 0.121 0.000 1.050 153 S CB -0.405 62.871 63.200 0.126 0.000 0.901 153 S HN 0.220 nan 8.310 nan 0.000 0.447 154 L N 1.497 122.747 121.223 0.045 0.000 1.971 154 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 154 L C 2.425 179.269 176.870 -0.043 0.000 1.072 154 L CA 2.099 56.933 54.840 -0.009 0.000 0.758 154 L CB -1.369 40.661 42.059 -0.049 0.000 0.889 154 L HN 0.481 nan 8.230 nan 0.000 0.433 155 I N 0.389 120.927 120.570 -0.053 0.000 2.185 155 I HA -0.404 3.766 4.170 -0.000 0.000 0.246 155 I C 2.075 178.186 176.117 -0.010 0.000 1.088 155 I CA 1.656 62.914 61.300 -0.069 0.000 1.347 155 I CB -0.350 37.641 38.000 -0.015 0.000 1.041 155 I HN 0.453 nan 8.210 nan 0.000 0.415 156 N N 0.349 119.091 118.700 0.071 0.000 2.300 156 N HA -0.124 4.616 4.740 -0.000 0.000 0.179 156 N C 1.637 177.188 175.510 0.069 0.000 1.016 156 N CA 0.878 53.996 53.050 0.113 0.000 0.876 156 N CB -0.330 38.218 38.487 0.100 0.000 0.979 156 N HN 0.362 nan 8.380 nan 0.000 0.432 157 E N 0.458 120.676 120.200 0.030 0.000 2.204 157 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 157 E C 1.479 178.067 176.600 -0.021 0.000 0.989 157 E CA 0.776 57.183 56.400 0.013 0.000 0.824 157 E CB -0.317 29.389 29.700 0.011 0.000 0.756 157 E HN 0.358 nan 8.360 nan 0.000 0.477 158 T N 0.707 115.215 114.554 -0.075 0.000 2.732 158 T HA -0.100 4.250 4.350 -0.000 0.000 0.261 158 T C 1.671 176.286 174.700 -0.142 0.000 1.040 158 T CA 0.976 62.983 62.100 -0.155 0.000 1.145 158 T CB -0.179 68.525 68.868 -0.273 0.000 0.866 158 T HN 0.249 nan 8.240 nan 0.000 0.427 159 H N 0.881 119.939 119.070 -0.020 0.000 2.326 159 H HA 0.046 4.602 4.556 -0.000 0.000 0.301 159 H C 2.439 177.761 175.328 -0.010 0.000 1.081 159 H CA 1.314 57.352 56.048 -0.016 0.000 1.334 159 H CB -0.289 29.465 29.762 -0.014 0.000 1.385 159 H HN 0.467 nan 8.280 nan 0.000 0.504 160 E N 0.528 120.800 120.200 0.119 0.000 2.031 160 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 160 E C 2.271 178.895 176.600 0.041 0.000 0.994 160 E CA 0.879 57.318 56.400 0.066 0.000 0.800 160 E CB 0.070 29.800 29.700 0.050 0.000 0.752 160 E HN 0.261 nan 8.360 nan 0.000 0.447 161 L N -0.410 120.828 121.223 0.025 0.000 2.084 161 L HA -0.091 4.249 4.340 -0.000 0.000 0.202 161 L C 2.366 179.240 176.870 0.007 0.000 1.074 161 L CA 0.501 55.349 54.840 0.012 0.000 0.757 161 L CB 0.037 42.099 42.059 0.004 0.000 0.918 161 L HN 0.035 nan 8.230 nan 0.000 0.444 162 V N -0.921 118.989 119.914 -0.007 0.000 2.685 162 V HA -0.067 4.053 4.120 -0.000 0.000 0.244 162 V C 0.713 176.810 176.094 0.005 0.000 1.054 162 V CA 0.501 62.794 62.300 -0.012 0.000 1.076 162 V CB -0.354 31.444 31.823 -0.043 0.000 0.725 162 V HN 0.532 nan 8.190 nan 0.000 0.467 163 K N -1.190 119.225 120.400 0.025 0.000 3.125 163 K HA -0.152 4.168 4.320 -0.000 0.000 0.268 163 K C -2.429 174.206 176.600 0.058 0.000 1.078 163 K CA 0.317 56.645 56.287 0.068 0.000 0.775 163 K CB -2.173 30.357 32.500 0.050 0.000 1.253 163 K HN 0.449 nan 8.250 nan 0.000 0.486 164 P HA 0.003 nan 4.420 nan 0.000 0.268 164 P C -0.051 177.283 177.300 0.057 0.000 1.205 164 P CA 0.062 63.169 63.100 0.011 0.000 0.771 164 P CB 0.445 32.112 31.700 -0.056 0.000 0.858 165 N N 0.356 119.070 118.700 0.024 0.000 2.635 165 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 165 N C 0.473 175.997 175.510 0.023 0.000 1.155 165 N CA 0.445 53.509 53.050 0.023 0.000 0.927 165 N CB -0.041 38.447 38.487 0.001 0.000 0.976 165 N HN 0.295 nan 8.380 nan 0.000 0.448 166 K N 1.802 122.214 120.400 0.020 0.000 2.143 166 K HA 0.039 4.359 4.320 -0.000 0.000 0.272 166 K C -1.011 175.616 176.600 0.045 0.000 1.001 166 K CA -0.659 55.626 56.287 -0.003 0.000 0.915 166 K CB 0.700 33.164 32.500 -0.060 0.000 1.047 166 K HN 0.007 nan 8.250 nan 0.000 0.458 167 D N 4.894 125.305 120.400 0.019 0.000 2.422 167 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 167 D C -0.072 176.217 176.300 -0.018 0.000 1.190 167 D CA -0.369 53.652 54.000 0.035 0.000 0.905 167 D CB -0.128 40.678 40.800 0.010 0.000 1.034 167 D HN 0.242 nan 8.370 nan 0.000 0.507 168 I N 1.467 122.015 120.570 -0.036 0.000 2.836 168 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 168 I C 0.933 176.999 176.117 -0.085 0.000 1.174 168 I CA 0.244 61.485 61.300 -0.100 0.000 1.405 168 I CB 0.377 38.278 38.000 -0.165 0.000 1.385 168 I HN 0.364 nan 8.210 nan 0.000 0.594 169 Q N 2.594 122.313 119.800 -0.134 0.000 2.372 169 Q HA 0.570 4.910 4.340 -0.000 0.000 0.273 169 Q C -1.392 174.462 176.000 -0.244 0.000 1.078 169 Q CA -0.928 54.784 55.803 -0.152 0.000 0.806 169 Q CB 1.534 30.192 28.738 -0.133 0.000 1.332 169 Q HN 0.578 nan 8.270 nan 0.000 0.435 170 T N 1.845 116.221 114.554 -0.297 0.000 2.794 170 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 170 T C -0.707 173.683 174.700 -0.517 0.000 0.949 170 T CA -0.508 61.296 62.100 -0.494 0.000 1.101 170 T CB 1.101 69.490 68.868 -0.798 0.000 0.905 170 T HN 0.474 nan 8.240 nan 0.000 0.516 171 V N 5.350 124.932 119.914 -0.553 0.000 2.532 171 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 171 V C -1.371 174.482 176.094 -0.401 0.000 1.036 171 V CA -0.931 61.062 62.300 -0.510 0.000 0.876 171 V CB 0.606 32.045 31.823 -0.640 0.000 1.012 171 V HN 0.829 nan 8.190 nan 0.000 0.432 172 Y N 4.172 124.405 120.300 -0.113 0.000 2.511 172 Y HA 0.193 4.743 4.550 -0.000 0.000 0.347 172 Y C 1.309 177.243 175.900 0.056 0.000 1.257 172 Y CA 0.691 58.786 58.100 -0.008 0.000 1.469 172 Y CB 0.348 38.938 38.460 0.216 0.000 1.353 172 Y HN 0.714 nan 8.280 nan 0.000 0.617 173 N N 0.750 119.431 118.700 -0.032 0.000 2.255 173 N HA 0.435 5.175 4.740 -0.000 0.000 0.253 173 N C -1.212 174.618 175.510 0.532 0.000 1.313 173 N CA 0.005 53.111 53.050 0.094 0.000 0.912 173 N CB 0.401 38.695 38.487 -0.321 0.000 1.145 173 N HN 0.515 nan 8.380 nan 0.000 0.511 174 F N -2.260 117.822 119.950 0.220 0.000 2.900 174 F HA 0.667 5.194 4.527 -0.000 0.000 0.321 174 F C -2.058 173.826 175.800 0.140 0.000 1.160 174 F CA -1.210 56.923 58.000 0.222 0.000 0.890 174 F CB 0.868 40.012 39.000 0.239 0.000 1.334 174 F HN 0.252 nan 8.300 nan 0.000 0.459 175 I N 1.512 122.182 120.570 0.166 0.000 2.775 175 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 175 I C -1.395 174.858 176.117 0.226 0.000 1.287 175 I CA -0.349 60.963 61.300 0.021 0.000 1.029 175 I CB 1.733 39.672 38.000 -0.100 0.000 1.282 175 I HN 0.766 nan 8.210 nan 0.000 0.426 176 D N 4.458 125.002 120.400 0.240 0.000 2.502 176 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 176 D C 0.625 177.127 176.300 0.337 0.000 1.188 176 D CA 0.742 54.906 54.000 0.273 0.000 0.890 176 D CB 0.950 41.867 40.800 0.196 0.000 1.140 176 D HN 0.499 nan 8.370 nan 0.000 0.505 177 E N 2.416 122.785 120.200 0.282 0.000 2.318 177 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 177 E C 1.458 178.204 176.600 0.244 0.000 0.998 177 E CA 0.306 56.884 56.400 0.297 0.000 0.859 177 E CB 0.075 29.914 29.700 0.231 0.000 0.812 177 E HN 0.411 nan 8.360 nan 0.000 0.492 178 R N 0.347 120.956 120.500 0.183 0.000 2.377 178 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 178 R C 0.747 177.102 176.300 0.093 0.000 1.075 178 R CA 0.486 56.681 56.100 0.158 0.000 1.035 178 R CB 0.017 30.399 30.300 0.136 0.000 0.857 178 R HN 0.079 nan 8.270 nan 0.000 0.475 179 V N -1.441 118.461 119.914 -0.020 0.000 3.612 179 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 179 V C -0.255 175.302 176.094 -0.895 0.000 1.365 179 V CA 0.144 62.211 62.300 -0.388 0.000 1.044 179 V CB 0.078 31.648 31.823 -0.422 0.000 0.820 179 V HN 0.091 nan 8.190 nan 0.000 0.444 180 Y N 1.727 121.768 120.300 -0.432 0.000 2.331 180 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 180 Y C -0.551 175.132 175.900 -0.362 0.000 0.960 180 Y CA -1.354 56.469 58.100 -0.462 0.000 1.130 180 Y CB 1.532 39.900 38.460 -0.154 0.000 1.164 180 Y HN 0.167 nan 8.280 nan 0.000 0.458 181 F N -0.497 119.555 119.950 0.171 0.000 2.678 181 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 181 F C -0.919 174.941 175.800 0.100 0.000 1.118 181 F CA -2.305 55.776 58.000 0.136 0.000 0.959 181 F CB 1.174 40.233 39.000 0.100 0.000 1.305 181 F HN 0.217 nan 8.300 nan 0.000 0.443 182 K N 2.449 123.064 120.400 0.358 0.000 2.451 182 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 182 K C -0.308 176.456 176.600 0.273 0.000 1.020 182 K CA -0.225 56.206 56.287 0.240 0.000 1.008 182 K CB 0.624 33.217 32.500 0.155 0.000 0.917 182 K HN 0.939 nan 8.250 nan 0.000 0.478 183 R N 3.142 123.786 120.500 0.241 0.000 2.707 183 R HA 0.155 4.495 4.340 -0.000 0.000 0.272 183 R C -1.735 174.637 176.300 0.120 0.000 1.011 183 R CA -0.827 55.380 56.100 0.178 0.000 0.893 183 R CB 1.214 31.709 30.300 0.324 0.000 1.233 183 R HN 0.808 nan 8.270 nan 0.000 0.464 184 D N 4.615 125.058 120.400 0.073 0.000 2.313 184 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 184 D C -0.258 176.081 176.300 0.066 0.000 1.142 184 D CA -0.430 53.608 54.000 0.063 0.000 0.847 184 D CB 1.100 41.925 40.800 0.042 0.000 1.082 184 D HN 0.301 nan 8.370 nan 0.000 0.480 185 M N 3.216 122.859 119.600 0.071 0.000 2.495 185 M HA 0.108 4.588 4.480 -0.000 0.000 0.346 185 M C 0.983 177.323 176.300 0.067 0.000 1.251 185 M CA -0.387 54.958 55.300 0.074 0.000 1.249 185 M CB 0.341 32.989 32.600 0.079 0.000 1.229 185 M HN 0.542 nan 8.290 nan 0.000 0.450 186 T N 0.721 115.309 114.554 0.056 0.000 3.023 186 T HA 0.003 4.353 4.350 -0.000 0.000 0.249 186 T C 1.601 176.331 174.700 0.050 0.000 1.050 186 T CA 0.827 62.956 62.100 0.048 0.000 1.088 186 T CB 0.484 69.374 68.868 0.036 0.000 0.946 186 T HN 0.588 nan 8.240 nan 0.000 0.480 187 Q N 1.737 121.568 119.800 0.050 0.000 1.984 187 Q HA 0.001 4.341 4.340 -0.000 0.000 0.196 187 Q C 2.244 178.278 176.000 0.058 0.000 0.975 187 Q CA 1.230 57.059 55.803 0.044 0.000 0.827 187 Q CB -1.242 27.516 28.738 0.032 0.000 0.894 187 Q HN 0.611 nan 8.270 nan 0.000 0.438 188 L N -0.445 120.829 121.223 0.086 0.000 2.549 188 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 188 L C 1.804 178.817 176.870 0.237 0.000 1.158 188 L CA 1.138 56.055 54.840 0.129 0.000 0.842 188 L CB -0.643 41.530 42.059 0.190 0.000 0.952 188 L HN -0.046 nan 8.230 nan 0.000 0.452 189 K N 0.165 120.666 120.400 0.168 0.000 2.209 189 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 189 K C 1.995 178.671 176.600 0.128 0.000 1.048 189 K CA 0.832 57.211 56.287 0.154 0.000 0.940 189 K CB -0.104 32.450 32.500 0.091 0.000 0.729 189 K HN 0.294 nan 8.250 nan 0.000 0.451 190 K N 1.594 122.045 120.400 0.084 0.000 1.991 190 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 190 K C 1.865 178.482 176.600 0.028 0.000 1.045 190 K CA 1.466 57.782 56.287 0.048 0.000 0.937 190 K CB 0.045 32.560 32.500 0.025 0.000 0.720 190 K HN -0.051 nan 8.250 nan 0.000 0.438 191 E N -0.107 120.080 120.200 -0.021 0.000 2.070 191 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 191 E C 1.907 178.425 176.600 -0.137 0.000 1.004 191 E CA 1.754 58.076 56.400 -0.130 0.000 0.805 191 E CB -0.356 29.183 29.700 -0.269 0.000 0.744 191 E HN 0.377 nan 8.360 nan 0.000 0.451 192 Y N -0.892 119.420 120.300 0.020 0.000 2.571 192 Y HA 0.069 4.619 4.550 -0.000 0.000 0.294 192 Y C 1.318 177.233 175.900 0.025 0.000 1.141 192 Y CA 0.555 58.669 58.100 0.023 0.000 1.308 192 Y CB 0.216 38.688 38.460 0.020 0.000 1.002 192 Y HN 0.146 nan 8.280 nan 0.000 0.551 193 G N 1.652 110.539 108.800 0.144 0.000 2.368 193 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.290 193 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.290 193 G C -0.390 174.570 174.900 0.100 0.000 1.098 193 G CA 0.178 45.337 45.100 0.097 0.000 1.073 193 G HN 0.455 nan 8.290 nan 0.000 0.511 194 I N -1.210 119.420 120.570 0.099 0.000 2.474 194 I HA 0.876 5.046 4.170 -0.000 0.000 0.294 194 I C 0.438 176.588 176.117 0.056 0.000 1.005 194 I CA -0.592 60.753 61.300 0.074 0.000 1.113 194 I CB 1.915 39.956 38.000 0.068 0.000 1.289 194 I HN 0.383 nan 8.210 nan 0.000 0.436 195 S N 3.395 119.122 115.700 0.044 0.000 2.661 195 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 195 S C 0.608 175.224 174.600 0.027 0.000 1.225 195 S CA -0.458 57.762 58.200 0.033 0.000 0.986 195 S CB 0.840 64.056 63.200 0.026 0.000 1.008 195 S HN 0.730 nan 8.310 nan 0.000 0.565 196 E N 0.645 120.857 120.200 0.020 0.000 2.489 196 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 196 E C 1.663 178.267 176.600 0.006 0.000 1.057 196 E CA 0.399 56.808 56.400 0.015 0.000 0.866 196 E CB -0.159 29.549 29.700 0.014 0.000 0.916 196 E HN 0.768 nan 8.360 nan 0.000 0.500 197 S N -0.048 115.654 115.700 0.004 0.000 2.603 197 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 197 S C 0.835 175.429 174.600 -0.011 0.000 0.972 197 S CA 0.358 58.555 58.200 -0.006 0.000 0.935 197 S CB 0.151 63.347 63.200 -0.006 0.000 0.769 197 S HN 0.214 nan 8.310 nan 0.000 0.536 198 E N 0.715 120.914 120.200 -0.002 0.000 3.304 198 E HA -0.283 4.067 4.350 -0.000 0.000 0.365 198 E C -0.730 175.867 176.600 -0.005 0.000 1.512 198 E CA 1.398 57.796 56.400 -0.003 0.000 1.642 198 E CB -0.880 28.811 29.700 -0.015 0.000 1.738 198 E HN 0.373 nan 8.360 nan 0.000 0.483 199 K N -0.562 119.824 120.400 -0.023 0.000 3.162 199 K HA -0.198 4.122 4.320 -0.000 0.000 0.268 199 K C -0.224 176.390 176.600 0.023 0.000 1.062 199 K CA 1.558 57.833 56.287 -0.021 0.000 0.769 199 K CB -2.769 29.712 32.500 -0.033 0.000 1.274 199 K HN 0.479 nan 8.250 nan 0.000 0.478 200 I N -2.270 118.314 120.570 0.023 0.000 2.440 200 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 200 I C 0.111 176.248 176.117 0.033 0.000 0.995 200 I CA -1.190 60.132 61.300 0.037 0.000 1.306 200 I CB 0.723 38.724 38.000 0.003 0.000 1.407 200 I HN -0.105 nan 8.210 nan 0.000 0.501 201 L N 6.826 128.071 121.223 0.038 0.000 2.341 201 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 201 L C -0.367 176.470 176.870 -0.054 0.000 1.005 201 L CA -0.296 54.553 54.840 0.016 0.000 0.818 201 L CB 1.694 43.801 42.059 0.081 0.000 1.259 201 L HN 0.627 nan 8.230 nan 0.000 0.418 202 I N 2.016 122.564 120.570 -0.036 0.000 2.441 202 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 202 I C -1.184 174.936 176.117 0.005 0.000 0.994 202 I CA -0.430 60.841 61.300 -0.049 0.000 1.144 202 I CB 1.287 39.254 38.000 -0.055 0.000 1.314 202 I HN 0.778 nan 8.210 nan 0.000 0.445 203 H N 7.181 126.181 119.070 -0.116 0.000 3.172 203 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 203 H C -1.838 173.439 175.328 -0.085 0.000 1.003 203 H CA -0.617 55.364 56.048 -0.113 0.000 1.466 203 H CB 1.398 31.069 29.762 -0.153 0.000 1.673 203 H HN 0.540 nan 8.280 nan 0.000 0.512 204 I N 5.171 125.433 120.570 -0.514 0.000 2.410 204 I HA 0.664 4.834 4.170 -0.000 0.000 0.286 204 I C -1.012 174.874 176.117 -0.385 0.000 1.009 204 I CA 0.239 61.308 61.300 -0.385 0.000 1.111 204 I CB 0.904 38.811 38.000 -0.154 0.000 1.262 204 I HN 0.774 nan 8.210 nan 0.000 0.443 205 S N 4.588 120.096 115.700 -0.320 0.000 3.003 205 S HA 0.571 5.041 4.470 -0.000 0.000 0.313 205 S C -0.593 174.014 174.600 0.012 0.000 1.230 205 S CA -1.066 57.045 58.200 -0.148 0.000 0.977 205 S CB 0.367 63.454 63.200 -0.188 0.000 1.340 205 S HN 0.572 nan 8.310 nan 0.000 0.608 206 N N 0.138 118.870 118.700 0.055 0.000 2.263 206 N HA 0.355 5.095 4.740 -0.000 0.000 0.239 206 N C -1.353 174.308 175.510 0.251 0.000 1.317 206 N CA 0.188 53.334 53.050 0.161 0.000 0.909 206 N CB -0.291 38.271 38.487 0.124 0.000 1.171 206 N HN 0.500 nan 8.380 nan 0.000 0.492 207 F N 0.559 120.575 119.950 0.110 0.000 2.325 207 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 207 F C 0.540 176.407 175.800 0.112 0.000 1.095 207 F CA -0.404 57.684 58.000 0.146 0.000 1.082 207 F CB 0.598 39.738 39.000 0.234 0.000 1.289 207 F HN 0.028 nan 8.300 nan 0.000 0.462 208 R N 2.248 122.846 120.500 0.163 0.000 2.771 208 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 208 R C 0.799 177.148 176.300 0.082 0.000 0.987 208 R CA -0.972 55.202 56.100 0.124 0.000 0.908 208 R CB 2.150 32.509 30.300 0.098 0.000 1.213 208 R HN 0.307 nan 8.270 nan 0.000 0.468 209 K N 0.903 121.347 120.400 0.074 0.000 2.442 209 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 209 K C 1.316 177.936 176.600 0.034 0.000 1.042 209 K CA 1.117 57.435 56.287 0.052 0.000 0.958 209 K CB -0.281 32.250 32.500 0.052 0.000 0.766 209 K HN 0.304 nan 8.250 nan 0.000 0.474 210 V N 2.295 122.233 119.914 0.040 0.000 2.307 210 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 210 V C 2.345 178.452 176.094 0.022 0.000 1.045 210 V CA 1.729 64.049 62.300 0.034 0.000 1.024 210 V CB -0.389 31.461 31.823 0.045 0.000 0.651 210 V HN 0.270 nan 8.190 nan 0.000 0.449 211 K N 1.072 121.484 120.400 0.021 0.000 2.074 211 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 211 K C 0.975 177.559 176.600 -0.027 0.000 1.048 211 K CA 1.373 57.668 56.287 0.013 0.000 0.926 211 K CB -0.641 31.870 32.500 0.019 0.000 0.713 211 K HN 0.772 nan 8.250 nan 0.000 0.444 212 R N -0.574 119.905 120.500 -0.034 0.000 3.209 212 R HA -0.116 4.224 4.340 -0.000 0.000 0.252 212 R C 0.258 176.486 176.300 -0.120 0.000 0.958 212 R CA 0.449 56.518 56.100 -0.052 0.000 0.651 212 R CB -2.767 27.513 30.300 -0.032 0.000 1.142 212 R HN -0.025 nan 8.270 nan 0.000 0.441 213 V N 0.690 120.504 119.914 -0.167 0.000 2.982 213 V HA -0.278 3.842 4.120 -0.000 0.000 0.265 213 V C 2.518 178.508 176.094 -0.173 0.000 1.122 213 V CA 2.237 64.368 62.300 -0.282 0.000 1.143 213 V CB -0.428 31.169 31.823 -0.377 0.000 0.726 213 V HN 0.478 nan 8.190 nan 0.000 0.507 214 Q N 0.375 120.122 119.800 -0.088 0.000 2.045 214 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 214 Q C 2.065 178.029 176.000 -0.060 0.000 0.991 214 Q CA 2.240 58.017 55.803 -0.044 0.000 0.851 214 Q CB -0.411 28.316 28.738 -0.018 0.000 0.911 214 Q HN 0.607 nan 8.270 nan 0.000 0.418 215 D N -0.492 119.862 120.400 -0.077 0.000 2.144 215 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 215 D C 1.810 178.051 176.300 -0.099 0.000 0.978 215 D CA 0.712 54.670 54.000 -0.071 0.000 0.833 215 D CB -0.362 40.399 40.800 -0.065 0.000 0.961 215 D HN 0.046 nan 8.370 nan 0.000 0.470 216 V N 0.355 120.156 119.914 -0.188 0.000 2.867 216 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 216 V C 2.061 178.071 176.094 -0.140 0.000 1.099 216 V CA 0.998 63.147 62.300 -0.252 0.000 1.122 216 V CB 0.134 31.592 31.823 -0.608 0.000 0.708 216 V HN 0.034 nan 8.190 nan 0.000 0.490 217 V N -1.556 118.303 119.914 -0.092 0.000 2.581 217 V HA -0.071 4.049 4.120 -0.000 0.000 0.240 217 V C 2.341 178.478 176.094 0.072 0.000 1.054 217 V CA 0.893 63.192 62.300 -0.001 0.000 1.076 217 V CB -0.259 31.548 31.823 -0.026 0.000 0.748 217 V HN 0.400 nan 8.190 nan 0.000 0.474 218 Q N 0.517 120.328 119.800 0.020 0.000 2.112 218 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 218 Q C 2.398 178.408 176.000 0.017 0.000 0.987 218 Q CA 2.150 57.963 55.803 0.017 0.000 0.858 218 Q CB -0.580 28.155 28.738 -0.003 0.000 0.905 218 Q HN 0.633 nan 8.270 nan 0.000 0.420 219 A N 0.234 123.062 122.820 0.012 0.000 1.898 219 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 219 A C 1.944 179.542 177.584 0.023 0.000 1.181 219 A CA 1.157 53.196 52.037 0.004 0.000 0.620 219 A CB -0.884 18.111 19.000 -0.008 0.000 0.819 219 A HN 0.387 nan 8.150 nan 0.000 0.442 220 F N 1.006 120.913 119.950 -0.072 0.000 2.126 220 F HA -0.128 4.399 4.527 0.000 0.000 0.299 220 F C 2.515 178.288 175.800 -0.046 0.000 1.096 220 F CA 1.439 59.400 58.000 -0.065 0.000 1.255 220 F CB -0.233 38.721 39.000 -0.077 0.000 0.997 220 F HN 0.257 nan 8.300 nan 0.000 0.479 221 A N 0.103 122.917 122.820 -0.010 0.000 1.940 221 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 221 A C 2.197 179.695 177.584 -0.144 0.000 1.176 221 A CA 1.977 53.966 52.037 -0.080 0.000 0.631 221 A CB -0.645 18.365 19.000 0.017 0.000 0.814 221 A HN 0.496 nan 8.150 nan 0.000 0.446 222 K N -0.721 119.611 120.400 -0.113 0.000 2.062 222 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 222 K C 1.711 178.217 176.600 -0.156 0.000 1.051 222 K CA 1.272 57.495 56.287 -0.105 0.000 0.941 222 K CB -0.267 32.194 32.500 -0.065 0.000 0.719 222 K HN 0.505 nan 8.250 nan 0.000 0.440 223 I N 0.480 120.922 120.570 -0.213 0.000 2.361 223 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 223 I C 2.216 178.144 176.117 -0.314 0.000 1.133 223 I CA 0.766 61.923 61.300 -0.238 0.000 1.413 223 I CB -0.060 37.808 38.000 -0.221 0.000 1.073 223 I HN -0.024 nan 8.210 nan 0.000 0.424 224 V N 0.745 120.376 119.914 -0.471 0.000 2.719 224 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 224 V C 2.581 178.544 176.094 -0.220 0.000 1.065 224 V CA 2.185 64.227 62.300 -0.429 0.000 1.086 224 V CB -0.507 30.949 31.823 -0.612 0.000 0.700 224 V HN 0.671 nan 8.190 nan 0.000 0.467 225 T N -3.083 111.367 114.554 -0.174 0.000 3.025 225 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 225 T C 1.507 176.155 174.700 -0.086 0.000 1.126 225 T CA 1.541 63.579 62.100 -0.103 0.000 1.105 225 T CB -0.141 68.682 68.868 -0.075 0.000 0.884 225 T HN 0.545 nan 8.240 nan 0.000 0.522 226 E N -0.138 120.001 120.200 -0.102 0.000 2.364 226 E HA 0.302 4.652 4.350 -0.000 0.000 0.203 226 E C -0.056 176.497 176.600 -0.077 0.000 0.888 226 E CA 0.223 56.575 56.400 -0.080 0.000 0.989 226 E CB 1.344 30.994 29.700 -0.083 0.000 0.985 226 E HN 0.350 nan 8.360 nan 0.000 0.499 227 V N 1.825 121.680 119.914 -0.099 0.000 2.841 227 V HA 0.160 4.280 4.120 -0.000 0.000 0.310 227 V C -0.544 175.496 176.094 -0.090 0.000 1.090 227 V CA -1.089 61.160 62.300 -0.084 0.000 0.930 227 V CB 2.422 34.196 31.823 -0.083 0.000 1.014 227 V HN -0.004 nan 8.190 nan 0.000 0.425 228 D N 3.102 123.468 120.400 -0.058 0.000 2.358 228 D HA 0.505 5.145 4.640 -0.000 0.000 0.258 228 D C -0.260 176.029 176.300 -0.019 0.000 1.223 228 D CA 0.489 54.467 54.000 -0.037 0.000 0.886 228 D CB 1.316 42.106 40.800 -0.018 0.000 1.120 228 D HN 0.843 nan 8.370 nan 0.000 0.482 229 A N 4.178 126.997 122.820 -0.001 0.000 2.540 229 A HA 0.447 4.767 4.320 -0.000 0.000 0.297 229 A C -0.659 177.075 177.584 0.250 0.000 1.056 229 A CA -0.892 51.193 52.037 0.081 0.000 0.700 229 A CB 1.630 20.660 19.000 0.049 0.000 1.280 229 A HN 0.356 nan 8.150 nan 0.000 0.398 230 K N 0.519 121.059 120.400 0.234 0.000 2.106 230 K HA 0.690 5.010 4.320 -0.000 0.000 0.246 230 K C -1.126 175.529 176.600 0.091 0.000 0.987 230 K CA -0.594 55.822 56.287 0.215 0.000 0.904 230 K CB 1.957 34.503 32.500 0.076 0.000 1.071 230 K HN 0.601 nan 8.250 nan 0.000 0.453 231 L N 1.394 122.429 121.223 -0.313 0.000 2.362 231 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 231 L C -1.579 175.056 176.870 -0.392 0.000 1.002 231 L CA -0.651 53.811 54.840 -0.631 0.000 0.818 231 L CB 1.340 42.497 42.059 -1.503 0.000 1.298 231 L HN 0.380 nan 8.230 nan 0.000 0.420 232 L N 5.702 126.748 121.223 -0.295 0.000 2.353 232 L HA 0.507 4.847 4.340 -0.000 0.000 0.270 232 L C -0.697 176.071 176.870 -0.171 0.000 1.003 232 L CA 0.022 54.727 54.840 -0.225 0.000 0.862 232 L CB 1.269 43.209 42.059 -0.198 0.000 1.221 232 L HN 0.468 nan 8.230 nan 0.000 0.430 233 L N 3.569 124.685 121.223 -0.179 0.000 2.357 233 L HA 0.727 5.067 4.340 -0.000 0.000 0.273 233 L C -0.450 176.486 176.870 0.110 0.000 1.080 233 L CA -0.803 54.035 54.840 -0.002 0.000 0.803 233 L CB 1.614 43.690 42.059 0.028 0.000 1.174 233 L HN 0.233 nan 8.230 nan 0.000 0.443 234 V N 1.448 121.478 119.914 0.194 0.000 2.612 234 V HA 0.906 5.026 4.120 -0.000 0.000 0.301 234 V C 0.027 176.288 176.094 0.278 0.000 1.059 234 V CA -0.433 61.965 62.300 0.165 0.000 0.886 234 V CB 1.330 33.172 31.823 0.031 0.000 1.007 234 V HN 1.016 nan 8.190 nan 0.000 0.426 235 G N 2.769 111.730 108.800 0.269 0.000 2.333 235 G HA2 0.241 4.201 3.960 -0.000 0.000 0.330 235 G HA3 0.241 4.201 3.960 -0.000 0.000 0.330 235 G C -0.810 174.121 174.900 0.052 0.000 1.465 235 G CA -0.055 45.210 45.100 0.276 0.000 0.996 235 G HN 0.549 nan 8.290 nan 0.000 0.655 236 D N -0.443 119.945 120.400 -0.020 0.000 2.540 236 D HA 0.268 4.908 4.640 -0.000 0.000 0.229 236 D C 1.480 177.694 176.300 -0.145 0.000 1.250 236 D CA 0.666 54.482 54.000 -0.305 0.000 0.817 236 D CB 0.547 41.176 40.800 -0.286 0.000 1.060 236 D HN 0.796 nan 8.370 nan 0.000 0.508 237 G N 1.586 110.465 108.800 0.133 0.000 2.680 237 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.274 237 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.274 237 G C -1.516 173.502 174.900 0.196 0.000 1.292 237 G CA -0.463 44.764 45.100 0.212 0.000 1.007 237 G HN 0.008 nan 8.290 nan 0.000 0.578 238 P HA 0.022 nan 4.420 nan 0.000 0.219 238 P C 1.245 178.661 177.300 0.194 0.000 1.150 238 P CA 0.850 64.040 63.100 0.150 0.000 0.814 238 P CB 0.267 32.038 31.700 0.118 0.000 0.787 239 E N -1.537 118.826 120.200 0.271 0.000 2.476 239 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 239 E C 1.315 178.141 176.600 0.378 0.000 1.064 239 E CA -0.129 56.435 56.400 0.274 0.000 0.866 239 E CB -0.816 29.025 29.700 0.236 0.000 0.952 239 E HN 0.324 nan 8.360 nan 0.000 0.492 240 F N 0.776 120.833 119.950 0.178 0.000 2.202 240 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 240 F C 2.000 177.785 175.800 -0.026 0.000 1.082 240 F CA 1.171 59.120 58.000 -0.085 0.000 1.313 240 F CB 0.051 38.818 39.000 -0.387 0.000 1.024 240 F HN 0.042 nan 8.300 nan 0.000 0.495 241 C N -0.175 119.219 119.300 0.157 0.000 2.457 241 C HA -0.114 4.346 4.460 -0.000 0.000 0.278 241 C C 2.666 177.655 174.990 -0.001 0.000 1.309 241 C CA 1.688 60.736 59.018 0.051 0.000 1.735 241 C CB -1.280 26.504 27.740 0.074 0.000 1.992 241 C HN 0.622 nan 8.230 nan 0.000 0.493 242 T N -0.582 114.002 114.554 0.051 0.000 3.088 242 T HA 0.098 4.448 4.350 -0.000 0.000 0.259 242 T C 1.418 176.150 174.700 0.053 0.000 1.122 242 T CA 0.686 62.813 62.100 0.044 0.000 1.095 242 T CB -0.136 68.768 68.868 0.059 0.000 0.930 242 T HN 0.269 nan 8.240 nan 0.000 0.508 243 I N 0.615 121.237 120.570 0.086 0.000 2.494 243 I HA 0.176 4.346 4.170 -0.000 0.000 0.250 243 I C 2.137 178.323 176.117 0.115 0.000 1.112 243 I CA 0.329 61.714 61.300 0.141 0.000 1.438 243 I CB -1.163 37.037 38.000 0.333 0.000 1.111 243 I HN 0.232 nan 8.210 nan 0.000 0.431 244 L N 0.908 122.066 121.223 -0.108 0.000 2.046 244 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 244 L C 2.428 179.192 176.870 -0.177 0.000 1.077 244 L CA 1.929 56.533 54.840 -0.394 0.000 0.747 244 L CB -0.786 40.811 42.059 -0.770 0.000 0.896 244 L HN 0.202 nan 8.230 nan 0.000 0.432 245 Q N -0.963 118.775 119.800 -0.104 0.000 2.245 245 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 245 Q C 2.193 178.178 176.000 -0.024 0.000 0.955 245 Q CA 1.221 56.989 55.803 -0.058 0.000 0.870 245 Q CB -0.078 28.636 28.738 -0.040 0.000 0.945 245 Q HN 0.518 nan 8.270 nan 0.000 0.461 246 L N 0.387 121.613 121.223 0.006 0.000 2.027 246 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 246 L C 2.271 179.155 176.870 0.023 0.000 1.074 246 L CA 1.567 56.416 54.840 0.016 0.000 0.745 246 L CB -0.613 41.468 42.059 0.036 0.000 0.898 246 L HN 0.141 nan 8.230 nan 0.000 0.433 247 V N -3.160 116.800 119.914 0.076 0.000 3.305 247 V HA -0.117 4.003 4.120 -0.000 0.000 0.269 247 V C 2.216 178.342 176.094 0.054 0.000 1.157 247 V CA 1.571 63.931 62.300 0.100 0.000 1.157 247 V CB -0.999 30.946 31.823 0.203 0.000 0.772 247 V HN 0.519 nan 8.190 nan 0.000 0.498 248 K N 0.248 120.651 120.400 0.006 0.000 2.334 248 K HA 0.127 4.447 4.320 -0.000 0.000 0.195 248 K C 1.823 178.367 176.600 -0.094 0.000 1.045 248 K CA 0.864 57.134 56.287 -0.028 0.000 1.004 248 K CB 0.044 32.521 32.500 -0.038 0.000 0.837 248 K HN 0.627 nan 8.250 nan 0.000 0.510 249 N N -0.157 118.476 118.700 -0.112 0.000 2.173 249 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 249 N C -0.585 174.701 175.510 -0.373 0.000 1.025 249 N CA 0.308 53.244 53.050 -0.191 0.000 0.852 249 N CB 0.184 38.610 38.487 -0.103 0.000 0.998 249 N HN -0.064 nan 8.380 nan 0.000 0.427 250 L N 2.174 123.266 121.223 -0.218 0.000 2.418 250 L HA 0.002 4.342 4.340 -0.000 0.000 0.274 250 L C 0.932 177.699 176.870 -0.171 0.000 1.135 250 L CA 0.428 55.155 54.840 -0.188 0.000 0.870 250 L CB 0.181 42.219 42.059 -0.034 0.000 1.154 250 L HN 0.311 nan 8.230 nan 0.000 0.462 251 H N 4.107 123.199 119.070 0.038 0.000 2.568 251 H HA -0.013 4.543 4.556 -0.000 0.000 0.281 251 H C 0.572 175.930 175.328 0.050 0.000 1.028 251 H CA 0.394 56.465 56.048 0.037 0.000 1.199 251 H CB -0.414 29.363 29.762 0.025 0.000 1.352 251 H HN 0.519 nan 8.280 nan 0.000 0.605 252 I N -0.586 120.058 120.570 0.125 0.000 2.191 252 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 252 I C 1.019 177.220 176.117 0.140 0.000 1.141 252 I CA 0.172 61.551 61.300 0.131 0.000 1.430 252 I CB 0.342 38.424 38.000 0.136 0.000 1.497 252 I HN -0.075 nan 8.210 nan 0.000 0.636 253 E N 2.451 122.726 120.200 0.126 0.000 2.476 253 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 253 E C 0.599 177.279 176.600 0.134 0.000 1.021 253 E CA 0.380 56.858 56.400 0.130 0.000 0.907 253 E CB 0.475 30.233 29.700 0.096 0.000 0.974 253 E HN 0.826 nan 8.360 nan 0.000 0.489 254 D N -0.215 120.259 120.400 0.122 0.000 2.349 254 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 254 D C 1.102 177.475 176.300 0.121 0.000 1.063 254 D CA -0.151 53.915 54.000 0.110 0.000 0.847 254 D CB 0.097 40.950 40.800 0.088 0.000 0.933 254 D HN 0.100 nan 8.370 nan 0.000 0.513 255 R N 0.166 120.759 120.500 0.154 0.000 2.509 255 R HA 0.276 4.616 4.340 -0.000 0.000 0.297 255 R C -0.191 176.188 176.300 0.131 0.000 0.951 255 R CA -0.116 56.111 56.100 0.211 0.000 1.103 255 R CB 1.891 32.380 30.300 0.314 0.000 1.283 255 R HN -0.018 nan 8.270 nan 0.000 0.534 256 V N 2.029 121.957 119.914 0.023 0.000 2.555 256 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 256 V C -0.862 175.155 176.094 -0.129 0.000 1.038 256 V CA -0.893 61.277 62.300 -0.216 0.000 0.887 256 V CB 2.297 33.950 31.823 -0.283 0.000 0.991 256 V HN -0.016 nan 8.190 nan 0.000 0.434 257 L N 4.749 125.821 121.223 -0.252 0.000 2.342 257 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 257 L C -0.670 176.110 176.870 -0.150 0.000 0.997 257 L CA 0.038 54.840 54.840 -0.064 0.000 0.838 257 L CB 1.181 43.232 42.059 -0.014 0.000 1.224 257 L HN 0.465 nan 8.230 nan 0.000 0.416 258 F N 4.673 124.653 119.950 0.049 0.000 2.462 258 F HA 0.191 4.718 4.527 -0.000 0.000 0.354 258 F C 0.915 176.805 175.800 0.149 0.000 1.192 258 F CA -0.492 57.572 58.000 0.108 0.000 1.173 258 F CB 0.438 39.496 39.000 0.097 0.000 1.402 258 F HN 0.289 nan 8.300 nan 0.000 0.595 259 L N 3.049 124.409 121.223 0.228 0.000 2.660 259 L HA 0.254 4.594 4.340 -0.000 0.000 0.238 259 L C 1.468 178.429 176.870 0.151 0.000 1.161 259 L CA 0.296 55.249 54.840 0.188 0.000 0.937 259 L CB -1.399 40.727 42.059 0.111 0.000 1.122 259 L HN 0.832 nan 8.230 nan 0.000 0.435 260 G N 0.914 109.822 108.800 0.179 0.000 2.574 260 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.286 260 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.286 260 G C 0.192 175.084 174.900 -0.012 0.000 1.212 260 G CA 0.323 45.433 45.100 0.017 0.000 0.979 260 G HN 0.492 nan 8.290 nan 0.000 0.557 261 K N 0.145 120.513 120.400 -0.054 0.000 2.423 261 K HA 0.624 4.944 4.320 -0.000 0.000 0.234 261 K C -0.234 176.357 176.600 -0.014 0.000 1.051 261 K CA -0.574 55.693 56.287 -0.034 0.000 1.021 261 K CB 1.715 34.174 32.500 -0.068 0.000 1.474 261 K HN 0.569 nan 8.250 nan 0.000 0.474 262 Q N 2.024 121.831 119.800 0.012 0.000 2.304 262 Q HA 0.009 4.349 4.340 -0.000 0.000 0.260 262 Q C 0.309 176.309 176.000 -0.001 0.000 0.965 262 Q CA 0.281 56.095 55.803 0.018 0.000 0.898 262 Q CB 1.224 29.985 28.738 0.038 0.000 1.196 262 Q HN 0.576 nan 8.270 nan 0.000 0.402 263 D N 2.633 123.027 120.400 -0.010 0.000 2.149 263 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 263 D C -0.438 175.842 176.300 -0.033 0.000 0.990 263 D CA 1.086 55.069 54.000 -0.029 0.000 0.839 263 D CB 0.338 41.117 40.800 -0.036 0.000 0.948 263 D HN 0.535 nan 8.370 nan 0.000 0.460 264 N N -0.853 117.832 118.700 -0.026 0.000 2.504 264 N HA 0.113 4.853 4.740 -0.000 0.000 0.280 264 N C 0.224 175.713 175.510 -0.035 0.000 1.052 264 N CA -0.297 52.728 53.050 -0.042 0.000 0.887 264 N CB 2.092 40.546 38.487 -0.055 0.000 1.323 264 N HN -0.172 nan 8.380 nan 0.000 0.509 265 V N 3.361 123.257 119.914 -0.031 0.000 2.788 265 V HA 0.146 4.266 4.120 -0.000 0.000 0.251 265 V C 1.773 177.857 176.094 -0.017 0.000 1.068 265 V CA 1.934 64.227 62.300 -0.012 0.000 1.090 265 V CB -0.454 31.375 31.823 0.011 0.000 0.710 265 V HN 0.719 nan 8.190 nan 0.000 0.467 266 A N 0.046 122.812 122.820 -0.091 0.000 1.986 266 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 266 A C 2.047 179.544 177.584 -0.146 0.000 1.171 266 A CA 2.018 53.916 52.037 -0.231 0.000 0.640 266 A CB -0.508 18.079 19.000 -0.689 0.000 0.811 266 A HN 0.670 nan 8.150 nan 0.000 0.451 267 E N 0.037 120.180 120.200 -0.094 0.000 2.023 267 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 267 E C 2.009 178.609 176.600 -0.001 0.000 1.003 267 E CA 1.758 58.141 56.400 -0.028 0.000 0.809 267 E CB -0.558 29.143 29.700 0.002 0.000 0.755 267 E HN 0.867 nan 8.360 nan 0.000 0.449 268 L N -1.518 119.694 121.223 -0.018 0.000 2.592 268 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 268 L C 2.077 178.922 176.870 -0.042 0.000 1.127 268 L CA 0.159 54.969 54.840 -0.051 0.000 0.884 268 L CB -0.016 41.965 42.059 -0.129 0.000 1.065 268 L HN -0.024 nan 8.230 nan 0.000 0.457 269 L N 0.557 121.775 121.223 -0.009 0.000 2.084 269 L HA 0.085 4.425 4.340 -0.000 0.000 0.202 269 L C 2.904 179.794 176.870 0.033 0.000 1.074 269 L CA 1.237 56.086 54.840 0.015 0.000 0.757 269 L CB -0.238 41.857 42.059 0.060 0.000 0.918 269 L HN 0.409 nan 8.230 nan 0.000 0.444 270 A N 0.793 123.642 122.820 0.049 0.000 1.958 270 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 270 A C 2.195 179.822 177.584 0.071 0.000 1.178 270 A CA 2.539 54.622 52.037 0.077 0.000 0.642 270 A CB -0.714 18.346 19.000 0.102 0.000 0.816 270 A HN 0.689 nan 8.150 nan 0.000 0.453 271 M N -0.338 119.290 119.600 0.048 0.000 2.492 271 M HA 0.071 4.551 4.480 -0.000 0.000 0.262 271 M C 0.818 177.135 176.300 0.028 0.000 1.090 271 M CA 0.974 56.298 55.300 0.040 0.000 1.110 271 M CB -0.337 32.279 32.600 0.027 0.000 1.407 271 M HN 0.324 nan 8.290 nan 0.000 0.470 272 S N 0.265 115.976 115.700 0.020 0.000 2.652 272 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 272 S C 0.015 174.646 174.600 0.052 0.000 1.243 272 S CA -0.728 57.482 58.200 0.017 0.000 0.999 272 S CB 1.121 64.317 63.200 -0.007 0.000 0.973 272 S HN 0.335 nan 8.310 nan 0.000 0.544 273 D N -0.663 119.775 120.400 0.063 0.000 2.422 273 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 273 D C -0.246 176.171 176.300 0.194 0.000 1.047 273 D CA 0.379 54.465 54.000 0.143 0.000 0.885 273 D CB 0.312 41.141 40.800 0.049 0.000 1.035 273 D HN 0.345 nan 8.370 nan 0.000 0.502 274 L N 1.124 122.399 121.223 0.086 0.000 2.580 274 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 274 L C -1.251 175.628 176.870 0.014 0.000 0.955 274 L CA -0.527 54.343 54.840 0.050 0.000 0.886 274 L CB 2.118 44.203 42.059 0.043 0.000 1.263 274 L HN -0.192 nan 8.230 nan 0.000 0.406 275 M N 5.290 124.886 119.600 -0.006 0.000 2.249 275 M HA 0.586 5.066 4.480 -0.000 0.000 0.351 275 M C -1.678 174.619 176.300 -0.005 0.000 1.180 275 M CA -0.028 55.267 55.300 -0.009 0.000 1.127 275 M CB 0.808 33.391 32.600 -0.029 0.000 1.546 275 M HN 0.596 nan 8.290 nan 0.000 0.461 276 L N 5.474 126.710 121.223 0.022 0.000 2.329 276 L HA 0.684 5.024 4.340 -0.000 0.000 0.279 276 L C -1.329 175.595 176.870 0.091 0.000 1.014 276 L CA -1.092 53.755 54.840 0.013 0.000 0.814 276 L CB 1.816 43.849 42.059 -0.043 0.000 1.257 276 L HN 0.680 nan 8.230 nan 0.000 0.424 277 L N 4.946 126.189 121.223 0.035 0.000 2.476 277 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 277 L C -1.517 175.349 176.870 -0.007 0.000 0.965 277 L CA -0.048 54.830 54.840 0.062 0.000 0.845 277 L CB 1.732 43.812 42.059 0.035 0.000 1.259 277 L HN 0.413 nan 8.230 nan 0.000 0.403 278 L N 4.417 125.617 121.223 -0.037 0.000 2.504 278 L HA 0.682 5.022 4.340 -0.000 0.000 0.265 278 L C -0.576 176.276 176.870 -0.030 0.000 0.975 278 L CA -0.226 54.587 54.840 -0.046 0.000 0.864 278 L CB 1.856 43.863 42.059 -0.087 0.000 1.212 278 L HN 0.553 nan 8.230 nan 0.000 0.416 279 S N 0.276 115.975 115.700 -0.002 0.000 2.570 279 S HA 0.274 4.744 4.470 -0.000 0.000 0.286 279 S C 0.523 175.130 174.600 0.011 0.000 1.099 279 S CA -0.737 57.470 58.200 0.012 0.000 0.913 279 S CB 2.323 65.540 63.200 0.028 0.000 1.085 279 S HN 0.781 nan 8.310 nan 0.000 0.480 280 E N 0.753 120.962 120.200 0.015 0.000 2.400 280 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 280 E C 0.657 177.273 176.600 0.027 0.000 1.012 280 E CA 0.407 56.818 56.400 0.018 0.000 0.875 280 E CB 0.099 29.809 29.700 0.016 0.000 0.859 280 E HN 0.398 nan 8.360 nan 0.000 0.498 281 K N 0.620 121.040 120.400 0.033 0.000 2.481 281 K HA 0.082 4.402 4.320 -0.000 0.000 0.210 281 K C -0.243 176.388 176.600 0.051 0.000 1.161 281 K CA -0.190 56.122 56.287 0.041 0.000 1.023 281 K CB 0.877 33.403 32.500 0.044 0.000 0.971 281 K HN -0.054 nan 8.250 nan 0.000 0.577 282 E N 1.538 121.767 120.200 0.048 0.000 2.694 282 E HA -0.067 4.283 4.350 -0.000 0.000 0.250 282 E C 0.259 176.907 176.600 0.079 0.000 0.963 282 E CA 0.321 56.757 56.400 0.060 0.000 0.949 282 E CB 0.642 30.366 29.700 0.039 0.000 0.911 282 E HN 0.055 nan 8.360 nan 0.000 0.500 283 S N 4.452 120.219 115.700 0.112 0.000 2.383 283 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 283 S C 0.166 174.916 174.600 0.250 0.000 1.026 283 S CA 0.716 59.007 58.200 0.150 0.000 0.981 283 S CB -0.160 63.123 63.200 0.138 0.000 0.818 283 S HN 0.587 nan 8.310 nan 0.000 0.472 284 F N -1.153 118.840 119.950 0.072 0.000 2.769 284 F HA 0.517 5.044 4.527 -0.000 0.000 0.313 284 F C -1.357 174.476 175.800 0.054 0.000 1.146 284 F CA -0.620 57.428 58.000 0.081 0.000 0.934 284 F CB 0.849 39.914 39.000 0.110 0.000 1.283 284 F HN -0.008 nan 8.300 nan 0.000 0.443 285 G N 3.436 112.200 108.800 -0.060 0.000 2.704 285 G HA2 0.441 4.401 3.960 -0.000 0.000 0.280 285 G HA3 0.441 4.401 3.960 -0.000 0.000 0.280 285 G C -0.812 174.029 174.900 -0.097 0.000 1.499 285 G CA -0.465 44.620 45.100 -0.025 0.000 1.146 285 G HN 0.723 nan 8.290 nan 0.000 0.558 286 L N 4.216 125.500 121.223 0.102 0.000 2.217 286 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 286 L C 2.833 179.663 176.870 -0.067 0.000 1.107 286 L CA 2.175 57.076 54.840 0.103 0.000 0.783 286 L CB -0.168 41.969 42.059 0.130 0.000 0.919 286 L HN 0.576 nan 8.230 nan 0.000 0.442 287 V N -2.588 117.280 119.914 -0.077 0.000 2.453 287 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 287 V C 2.351 178.356 176.094 -0.148 0.000 1.068 287 V CA 2.077 64.315 62.300 -0.103 0.000 1.070 287 V CB -1.235 30.532 31.823 -0.094 0.000 0.664 287 V HN 0.445 nan 8.190 nan 0.000 0.461 288 L N -1.032 120.080 121.223 -0.186 0.000 2.156 288 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 288 L C 2.519 179.221 176.870 -0.282 0.000 1.095 288 L CA 1.063 55.770 54.840 -0.222 0.000 0.770 288 L CB -0.553 41.349 42.059 -0.262 0.000 0.914 288 L HN 0.330 nan 8.230 nan 0.000 0.439 289 L N -0.185 120.844 121.223 -0.325 0.000 2.217 289 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 289 L C 2.334 179.005 176.870 -0.333 0.000 1.107 289 L CA 1.588 56.213 54.840 -0.358 0.000 0.783 289 L CB -0.393 41.496 42.059 -0.284 0.000 0.919 289 L HN 0.212 nan 8.230 nan 0.000 0.442 290 E N -1.010 118.989 120.200 -0.334 0.000 2.021 290 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 290 E C 2.222 178.623 176.600 -0.332 0.000 0.980 290 E CA 0.933 57.039 56.400 -0.491 0.000 0.803 290 E CB -0.254 29.244 29.700 -0.338 0.000 0.766 290 E HN 0.520 nan 8.360 nan 0.000 0.449 291 A N 1.306 124.014 122.820 -0.187 0.000 1.892 291 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 291 A C 2.194 179.708 177.584 -0.116 0.000 1.188 291 A CA 1.743 53.715 52.037 -0.108 0.000 0.631 291 A CB -0.588 18.358 19.000 -0.089 0.000 0.822 291 A HN 0.169 nan 8.150 nan 0.000 0.447 292 M N -0.719 118.784 119.600 -0.162 0.000 2.159 292 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 292 M C 2.365 178.565 176.300 -0.166 0.000 1.063 292 M CA 1.383 56.584 55.300 -0.164 0.000 1.110 292 M CB -0.360 32.123 32.600 -0.196 0.000 1.374 292 M HN 0.477 nan 8.290 nan 0.000 0.411 293 A N -0.307 122.401 122.820 -0.187 0.000 2.172 293 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 293 A C 1.603 179.201 177.584 0.025 0.000 1.154 293 A CA 1.230 53.196 52.037 -0.118 0.000 0.701 293 A CB -0.900 18.011 19.000 -0.148 0.000 0.789 293 A HN 0.779 nan 8.150 nan 0.000 0.465 294 C N -3.469 115.840 119.300 0.014 0.000 2.660 294 C HA 0.636 5.096 4.460 -0.000 0.000 0.265 294 C C 1.343 176.359 174.990 0.044 0.000 1.573 294 C CA -0.428 58.642 59.018 0.086 0.000 1.751 294 C CB -1.012 26.809 27.740 0.135 0.000 3.033 294 C HN 1.538 nan 8.230 nan 0.000 0.511 295 G N 1.045 109.839 108.800 -0.010 0.000 2.198 295 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 295 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 295 G C -0.206 174.659 174.900 -0.058 0.000 1.025 295 G CA 0.386 45.465 45.100 -0.035 0.000 0.769 295 G HN 1.113 nan 8.290 nan 0.000 0.507 296 V N 1.212 121.092 119.914 -0.058 0.000 2.318 296 V HA 0.356 4.475 4.120 -0.000 0.000 0.271 296 V C -1.487 174.551 176.094 -0.094 0.000 1.030 296 V CA -1.797 60.469 62.300 -0.056 0.000 0.844 296 V CB 1.405 33.217 31.823 -0.020 0.000 1.015 296 V HN 0.102 nan 8.190 nan 0.000 0.460 297 P HA 0.070 nan 4.420 nan 0.000 0.265 297 P C -0.578 176.681 177.300 -0.068 0.000 1.187 297 P CA 0.030 63.062 63.100 -0.114 0.000 0.766 297 P CB 0.315 31.922 31.700 -0.156 0.000 0.820 298 C N 4.310 123.576 119.300 -0.055 0.000 2.340 298 C HA 0.454 4.914 4.460 -0.000 0.000 0.323 298 C C 0.455 175.431 174.990 -0.024 0.000 1.260 298 C CA -0.530 58.459 59.018 -0.048 0.000 1.464 298 C CB -0.131 27.566 27.740 -0.072 0.000 2.156 298 C HN 0.492 nan 8.230 nan 0.000 0.476 299 I N 3.667 124.219 120.570 -0.030 0.000 2.301 299 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 299 I C 1.019 177.133 176.117 -0.005 0.000 1.046 299 I CA 0.693 61.985 61.300 -0.014 0.000 1.282 299 I CB 0.524 38.493 38.000 -0.051 0.000 1.409 299 I HN 0.867 nan 8.210 nan 0.000 0.484 300 G N 4.198 113.005 108.800 0.013 0.000 2.795 300 G HA2 0.711 4.671 3.960 -0.000 0.000 0.267 300 G HA3 0.711 4.671 3.960 -0.000 0.000 0.267 300 G C -0.453 174.463 174.900 0.026 0.000 1.362 300 G CA -0.375 44.729 45.100 0.007 0.000 1.048 300 G HN 0.485 nan 8.290 nan 0.000 0.547 301 T N -2.333 112.233 114.554 0.020 0.000 2.940 301 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 301 T C 0.009 174.731 174.700 0.037 0.000 1.033 301 T CA -0.805 61.312 62.100 0.029 0.000 1.033 301 T CB 2.280 71.156 68.868 0.015 0.000 1.079 301 T HN 0.419 nan 8.240 nan 0.000 0.496 302 R N 1.460 121.984 120.500 0.040 0.000 3.235 302 R HA 0.521 4.861 4.340 -0.000 0.000 0.232 302 R C -0.534 175.783 176.300 0.028 0.000 1.475 302 R CA -0.277 55.844 56.100 0.036 0.000 1.405 302 R CB -0.782 29.534 30.300 0.027 0.000 1.266 302 R HN 0.665 nan 8.270 nan 0.000 0.650 303 V N -1.397 118.536 119.914 0.031 0.000 3.226 303 V HA 0.777 4.897 4.120 -0.000 0.000 0.304 303 V C 0.635 176.756 176.094 0.044 0.000 1.336 303 V CA -0.388 61.932 62.300 0.034 0.000 1.066 303 V CB 0.902 32.743 31.823 0.030 0.000 1.087 303 V HN 0.636 nan 8.190 nan 0.000 0.451 304 G N 0.892 109.723 108.800 0.053 0.000 2.602 304 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.306 304 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.306 304 G C 0.926 175.881 174.900 0.092 0.000 1.301 304 G CA 0.770 45.913 45.100 0.071 0.000 0.974 304 G HN 2.472 nan 8.290 nan 0.000 0.547 305 G N -0.805 108.066 108.800 0.119 0.000 3.189 305 G HA2 0.431 4.391 3.960 -0.000 0.000 0.225 305 G HA3 0.431 4.391 3.960 -0.000 0.000 0.225 305 G C 1.613 176.569 174.900 0.094 0.000 1.159 305 G CA 0.777 45.978 45.100 0.168 0.000 0.763 305 G HN 0.631 nan 8.290 nan 0.000 0.549 306 I N 1.290 121.873 120.570 0.021 0.000 2.163 306 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 306 I C -0.417 175.690 176.117 -0.016 0.000 1.085 306 I CA 1.050 62.319 61.300 -0.051 0.000 1.347 306 I CB -0.390 37.588 38.000 -0.037 0.000 1.044 306 I HN 0.062 nan 8.210 nan 0.000 0.408 307 P HA -0.092 nan 4.420 nan 0.000 0.239 307 P C 0.775 178.121 177.300 0.076 0.000 1.184 307 P CA 1.049 64.180 63.100 0.051 0.000 0.760 307 P CB -0.052 31.681 31.700 0.055 0.000 0.884 308 E N -1.205 119.063 120.200 0.114 0.000 2.400 308 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 308 E C 1.411 178.113 176.600 0.170 0.000 1.012 308 E CA 0.390 56.899 56.400 0.182 0.000 0.875 308 E CB 0.094 30.006 29.700 0.353 0.000 0.859 308 E HN 0.128 nan 8.360 nan 0.000 0.498 309 V N 0.984 120.936 119.914 0.064 0.000 2.490 309 V HA 0.040 4.160 4.120 -0.000 0.000 0.238 309 V C 1.157 177.239 176.094 -0.021 0.000 1.056 309 V CA 0.501 62.785 62.300 -0.028 0.000 1.075 309 V CB 0.154 31.759 31.823 -0.362 0.000 0.746 309 V HN 0.100 nan 8.190 nan 0.000 0.479 310 I N 1.360 121.903 120.570 -0.045 0.000 2.395 310 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 310 I C -0.189 175.933 176.117 0.009 0.000 1.023 310 I CA -0.067 61.216 61.300 -0.029 0.000 1.350 310 I CB 0.990 38.973 38.000 -0.028 0.000 1.409 310 I HN 0.238 nan 8.210 nan 0.000 0.507 311 Q N 4.495 124.294 119.800 -0.000 0.000 2.368 311 Q HA 0.226 4.566 4.340 -0.000 0.000 0.256 311 Q C -0.566 175.428 176.000 -0.009 0.000 0.980 311 Q CA -0.439 55.369 55.803 0.008 0.000 0.887 311 Q CB 0.662 29.398 28.738 -0.004 0.000 1.221 311 Q HN 0.383 nan 8.270 nan 0.000 0.458 312 H N 1.368 120.392 119.070 -0.078 0.000 3.107 312 H HA 0.244 4.800 4.556 -0.000 0.000 0.301 312 H C 1.295 176.510 175.328 -0.187 0.000 0.981 312 H CA 1.896 57.862 56.048 -0.137 0.000 1.443 312 H CB 0.276 29.976 29.762 -0.103 0.000 1.479 312 H HN 0.856 nan 8.280 nan 0.000 0.564 313 G N 3.782 112.353 108.800 -0.382 0.000 2.217 313 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 313 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 313 G C 0.781 175.584 174.900 -0.162 0.000 0.990 313 G CA 0.616 45.537 45.100 -0.299 0.000 0.627 313 G HN 0.660 nan 8.290 nan 0.000 0.522 314 D N -1.594 118.740 120.400 -0.109 0.000 2.504 314 D HA 0.251 4.891 4.640 -0.000 0.000 0.276 314 D C 2.273 178.542 176.300 -0.051 0.000 1.073 314 D CA 1.609 55.572 54.000 -0.061 0.000 0.905 314 D CB 0.453 41.229 40.800 -0.040 0.000 1.350 314 D HN 0.532 nan 8.370 nan 0.000 0.496 315 T N -3.201 111.320 114.554 -0.054 0.000 2.986 315 T HA 0.546 4.896 4.350 -0.000 0.000 0.264 315 T C 0.788 175.471 174.700 -0.030 0.000 0.964 315 T CA 0.256 62.327 62.100 -0.049 0.000 0.895 315 T CB 1.496 70.332 68.868 -0.053 0.000 1.163 315 T HN 0.151 nan 8.240 nan 0.000 0.517 316 G N -0.160 108.634 108.800 -0.010 0.000 2.320 316 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 316 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 316 G C -2.246 172.685 174.900 0.052 0.000 1.306 316 G CA -0.908 44.252 45.100 0.099 0.000 0.836 316 G HN 0.109 nan 8.290 nan 0.000 0.517 317 Y N -0.920 119.240 120.300 -0.233 0.000 2.650 317 Y HA 0.877 5.427 4.550 -0.000 0.000 0.331 317 Y C 0.595 176.386 175.900 -0.182 0.000 1.082 317 Y CA -1.157 56.698 58.100 -0.408 0.000 1.171 317 Y CB 1.847 40.128 38.460 -0.298 0.000 1.326 317 Y HN 0.756 nan 8.280 nan 0.000 0.513 318 L N -1.035 120.262 121.223 0.124 0.000 2.653 318 L HA 0.888 5.228 4.340 -0.000 0.000 0.257 318 L C -1.641 175.383 176.870 0.256 0.000 0.969 318 L CA -0.761 54.205 54.840 0.209 0.000 0.869 318 L CB 1.828 44.001 42.059 0.190 0.000 1.439 318 L HN 0.603 nan 8.230 nan 0.000 0.414 319 C N -0.868 118.515 119.300 0.138 0.000 3.154 319 C HA 0.636 5.096 4.460 -0.000 0.000 0.312 319 C C -0.481 174.542 174.990 0.055 0.000 1.349 319 C CA -0.757 58.323 59.018 0.103 0.000 1.518 319 C CB 2.003 29.792 27.740 0.082 0.000 1.934 319 C HN 0.774 nan 8.230 nan 0.000 0.462 320 E N 1.053 121.275 120.200 0.037 0.000 2.338 320 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 320 E C -0.027 176.582 176.600 0.015 0.000 1.029 320 E CA -0.039 56.373 56.400 0.021 0.000 0.872 320 E CB 1.440 31.148 29.700 0.013 0.000 1.015 320 E HN 0.569 nan 8.360 nan 0.000 0.417 321 V N 3.393 123.314 119.914 0.012 0.000 2.625 321 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 321 V C 1.246 177.341 176.094 0.003 0.000 1.055 321 V CA 2.111 64.415 62.300 0.006 0.000 1.209 321 V CB -0.322 31.505 31.823 0.008 0.000 0.877 321 V HN 0.981 nan 8.190 nan 0.000 0.489 322 G N 4.563 113.361 108.800 -0.002 0.000 2.349 322 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 322 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 322 G C 0.121 175.019 174.900 -0.003 0.000 1.044 322 G CA 0.291 45.389 45.100 -0.003 0.000 0.633 322 G HN 1.139 nan 8.290 nan 0.000 0.506 323 D N 1.357 121.758 120.400 0.001 0.000 2.348 323 D HA 0.556 5.196 4.640 -0.000 0.000 0.253 323 D C 1.567 177.866 176.300 -0.001 0.000 1.161 323 D CA 1.105 55.106 54.000 0.003 0.000 0.876 323 D CB 1.071 41.877 40.800 0.010 0.000 1.160 323 D HN 0.409 nan 8.370 nan 0.000 0.459 324 T N -1.116 113.436 114.554 -0.004 0.000 2.966 324 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 324 T C 1.564 176.258 174.700 -0.010 0.000 0.961 324 T CA 0.010 62.104 62.100 -0.010 0.000 0.915 324 T CB -0.140 68.719 68.868 -0.014 0.000 1.186 324 T HN 0.326 nan 8.240 nan 0.000 0.505 325 T N 1.672 116.222 114.554 -0.007 0.000 2.951 325 T HA 0.124 4.474 4.350 -0.000 0.000 0.268 325 T C 2.202 176.900 174.700 -0.003 0.000 1.073 325 T CA 1.179 63.274 62.100 -0.008 0.000 1.134 325 T CB -0.614 68.251 68.868 -0.005 0.000 0.884 325 T HN 0.550 nan 8.240 nan 0.000 0.479 326 G N 1.033 109.837 108.800 0.007 0.000 2.411 326 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.213 326 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.213 326 G C 1.645 176.559 174.900 0.024 0.000 1.166 326 G CA 0.373 45.486 45.100 0.021 0.000 0.802 326 G HN 0.409 nan 8.290 nan 0.000 0.533 327 V N 1.838 121.759 119.914 0.013 0.000 2.261 327 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 327 V C 3.348 179.426 176.094 -0.026 0.000 1.047 327 V CA 2.127 64.427 62.300 0.000 0.000 1.015 327 V CB -1.022 30.795 31.823 -0.009 0.000 0.642 327 V HN 0.454 nan 8.190 nan 0.000 0.446 328 A N 0.061 122.864 122.820 -0.028 0.000 1.859 328 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 328 A C 1.935 179.488 177.584 -0.052 0.000 1.198 328 A CA 2.199 54.209 52.037 -0.045 0.000 0.629 328 A CB -0.886 18.087 19.000 -0.046 0.000 0.830 328 A HN 0.548 nan 8.150 nan 0.000 0.446 329 D N -0.620 119.760 120.400 -0.033 0.000 2.389 329 D HA -0.095 4.545 4.640 -0.000 0.000 0.221 329 D C 1.737 178.019 176.300 -0.029 0.000 0.974 329 D CA 0.813 54.798 54.000 -0.025 0.000 0.923 329 D CB -0.006 40.791 40.800 -0.006 0.000 0.892 329 D HN 0.469 nan 8.370 nan 0.000 0.518 330 Q N -0.618 119.148 119.800 -0.055 0.000 2.394 330 Q HA 0.208 4.548 4.340 -0.000 0.000 0.218 330 Q C 2.028 177.871 176.000 -0.263 0.000 0.907 330 Q CA 0.355 56.078 55.803 -0.133 0.000 0.919 330 Q CB -0.035 28.648 28.738 -0.091 0.000 1.051 330 Q HN 0.190 nan 8.270 nan 0.000 0.538 331 A N 2.081 124.790 122.820 -0.184 0.000 1.832 331 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 331 A C 2.025 179.530 177.584 -0.131 0.000 1.200 331 A CA 1.300 53.238 52.037 -0.165 0.000 0.610 331 A CB -1.009 17.932 19.000 -0.098 0.000 0.842 331 A HN 0.386 nan 8.150 nan 0.000 0.444 332 I N -0.524 119.985 120.570 -0.102 0.000 2.103 332 I HA -0.405 3.765 4.170 -0.000 0.000 0.241 332 I C 2.560 178.630 176.117 -0.078 0.000 1.036 332 I CA 2.841 64.090 61.300 -0.086 0.000 1.300 332 I CB -0.397 37.557 38.000 -0.076 0.000 1.010 332 I HN 0.613 nan 8.210 nan 0.000 0.406 333 Q N 0.775 120.530 119.800 -0.076 0.000 2.112 333 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 333 Q C 2.268 178.235 176.000 -0.055 0.000 0.987 333 Q CA 2.452 58.224 55.803 -0.052 0.000 0.858 333 Q CB -0.647 28.073 28.738 -0.029 0.000 0.905 333 Q HN 0.639 nan 8.270 nan 0.000 0.420 334 L N 0.522 121.678 121.223 -0.112 0.000 2.201 334 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 334 L C 2.204 179.061 176.870 -0.021 0.000 1.105 334 L CA 1.320 56.113 54.840 -0.078 0.000 0.775 334 L CB -0.380 41.559 42.059 -0.202 0.000 0.913 334 L HN 0.245 nan 8.230 nan 0.000 0.440 335 L N -1.278 119.905 121.223 -0.068 0.000 2.209 335 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 335 L C 2.425 179.234 176.870 -0.102 0.000 1.094 335 L CA 0.660 55.434 54.840 -0.109 0.000 0.790 335 L CB -0.487 41.514 42.059 -0.098 0.000 0.932 335 L HN 0.150 nan 8.230 nan 0.000 0.447 336 K N -0.342 120.019 120.400 -0.064 0.000 2.148 336 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 336 K C 0.679 177.258 176.600 -0.035 0.000 1.050 336 K CA 0.699 56.957 56.287 -0.048 0.000 0.942 336 K CB -0.033 32.446 32.500 -0.035 0.000 0.724 336 K HN 0.209 nan 8.250 nan 0.000 0.446 337 D N 1.757 122.146 120.400 -0.018 0.000 2.373 337 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 337 D C -0.079 176.231 176.300 0.017 0.000 1.091 337 D CA -0.067 53.936 54.000 0.005 0.000 0.840 337 D CB 1.025 41.841 40.800 0.026 0.000 1.060 337 D HN 0.117 nan 8.370 nan 0.000 0.502 338 E N 3.122 123.323 120.200 0.002 0.000 2.311 338 E HA 0.051 4.401 4.350 -0.000 0.000 0.198 338 E C 0.242 176.884 176.600 0.070 0.000 1.115 338 E CA -0.117 56.294 56.400 0.019 0.000 1.140 338 E CB 0.632 30.313 29.700 -0.032 0.000 1.204 338 E HN 0.493 nan 8.360 nan 0.000 0.446 339 E N 0.416 120.659 120.200 0.071 0.000 2.332 339 E HA 0.080 4.430 4.350 -0.000 0.000 0.202 339 E C 2.010 178.651 176.600 0.067 0.000 0.877 339 E CA 0.233 56.671 56.400 0.062 0.000 0.979 339 E CB 0.400 30.125 29.700 0.042 0.000 0.969 339 E HN 0.394 nan 8.360 nan 0.000 0.495 340 L N -0.545 120.726 121.223 0.080 0.000 2.416 340 L HA 0.214 4.554 4.340 -0.000 0.000 0.216 340 L C 2.442 179.364 176.870 0.086 0.000 1.098 340 L CA 0.793 55.677 54.840 0.073 0.000 0.840 340 L CB -0.322 41.784 42.059 0.079 0.000 0.981 340 L HN 0.024 nan 8.230 nan 0.000 0.462 341 H N 0.966 120.047 119.070 0.019 0.000 2.333 341 H HA -0.081 4.475 4.556 -0.000 0.000 0.302 341 H C 2.162 177.496 175.328 0.010 0.000 1.075 341 H CA 1.344 57.398 56.048 0.009 0.000 1.348 341 H CB 0.097 29.855 29.762 -0.007 0.000 1.393 341 H HN 0.273 nan 8.280 nan 0.000 0.509 342 R N 0.841 121.459 120.500 0.196 0.000 2.127 342 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 342 R C 1.810 178.124 176.300 0.024 0.000 1.134 342 R CA 1.090 57.263 56.100 0.122 0.000 0.975 342 R CB -0.258 30.107 30.300 0.109 0.000 0.865 342 R HN 0.547 nan 8.270 nan 0.000 0.447 343 N N -0.330 118.377 118.700 0.012 0.000 2.305 343 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 343 N C 1.729 177.216 175.510 -0.039 0.000 1.019 343 N CA 0.521 53.568 53.050 -0.005 0.000 0.869 343 N CB 0.023 38.516 38.487 0.010 0.000 1.000 343 N HN 0.168 nan 8.380 nan 0.000 0.431 344 M N 0.747 120.311 119.600 -0.060 0.000 2.700 344 M HA -0.012 4.468 4.480 -0.000 0.000 0.249 344 M C 1.419 177.633 176.300 -0.143 0.000 1.082 344 M CA 0.682 55.932 55.300 -0.082 0.000 1.077 344 M CB 0.133 32.703 32.600 -0.051 0.000 1.477 344 M HN 0.050 nan 8.290 nan 0.000 0.529 345 G N -0.685 108.012 108.800 -0.171 0.000 2.662 345 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 345 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 345 G C 1.183 176.032 174.900 -0.084 0.000 1.141 345 G CA -0.012 44.993 45.100 -0.158 0.000 0.797 345 G HN 0.494 nan 8.290 nan 0.000 0.531 346 E N -0.238 119.928 120.200 -0.057 0.000 2.307 346 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 346 E C 2.500 179.073 176.600 -0.046 0.000 0.975 346 E CA -0.305 56.077 56.400 -0.031 0.000 0.878 346 E CB 0.222 29.921 29.700 -0.001 0.000 0.845 346 E HN 0.068 nan 8.360 nan 0.000 0.488 347 R N 0.639 121.107 120.500 -0.053 0.000 2.075 347 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 347 R C 2.234 178.486 176.300 -0.080 0.000 1.114 347 R CA 1.025 57.094 56.100 -0.052 0.000 0.972 347 R CB -0.282 29.994 30.300 -0.040 0.000 0.869 347 R HN 0.082 nan 8.270 nan 0.000 0.437 348 A N 1.013 123.776 122.820 -0.096 0.000 1.908 348 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 348 A C 2.136 179.611 177.584 -0.181 0.000 1.181 348 A CA 1.305 53.270 52.037 -0.119 0.000 0.627 348 A CB -0.463 18.464 19.000 -0.121 0.000 0.818 348 A HN 0.192 nan 8.150 nan 0.000 0.445 349 R N -0.536 119.837 120.500 -0.212 0.000 2.316 349 R HA -0.022 4.318 4.340 -0.000 0.000 0.202 349 R C 1.267 177.192 176.300 -0.626 0.000 1.029 349 R CA 1.033 56.902 56.100 -0.386 0.000 1.018 349 R CB -0.058 30.104 30.300 -0.230 0.000 0.888 349 R HN 0.684 nan 8.270 nan 0.000 0.471 350 E N -1.224 118.792 120.200 -0.305 0.000 2.431 350 E HA -0.031 4.319 4.350 -0.000 0.000 0.200 350 E C 1.565 178.110 176.600 -0.092 0.000 0.995 350 E CA 0.564 56.855 56.400 -0.181 0.000 0.915 350 E CB 0.606 30.284 29.700 -0.036 0.000 0.930 350 E HN 0.292 nan 8.360 nan 0.000 0.496 351 S N 0.120 115.771 115.700 -0.082 0.000 2.453 351 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 351 S C 2.030 176.721 174.600 0.151 0.000 1.005 351 S CA 0.412 58.627 58.200 0.026 0.000 0.949 351 S CB -0.103 63.119 63.200 0.037 0.000 0.774 351 S HN 0.007 nan 8.310 nan 0.000 0.510 352 V N 0.369 120.285 119.914 0.004 0.000 2.719 352 V HA -0.003 4.117 4.120 -0.000 0.000 0.252 352 V C 1.652 177.909 176.094 0.272 0.000 1.065 352 V CA 1.101 63.469 62.300 0.114 0.000 1.086 352 V CB -0.932 30.805 31.823 -0.143 0.000 0.700 352 V HN 0.530 nan 8.190 nan 0.000 0.467 353 Y N -0.246 120.132 120.300 0.129 0.000 2.457 353 Y HA 0.222 4.772 4.550 -0.000 0.000 0.263 353 Y C 2.158 178.096 175.900 0.063 0.000 1.164 353 Y CA -0.005 58.153 58.100 0.096 0.000 1.274 353 Y CB -0.251 38.254 38.460 0.075 0.000 1.097 353 Y HN 0.366 nan 8.280 nan 0.000 0.523 354 E N 1.299 121.599 120.200 0.167 0.000 2.094 354 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 354 E C 1.620 178.212 176.600 -0.014 0.000 0.950 354 E CA 1.126 57.565 56.400 0.065 0.000 0.842 354 E CB 0.005 29.721 29.700 0.026 0.000 0.816 354 E HN 0.438 nan 8.360 nan 0.000 0.465 355 Q N -1.593 118.131 119.800 -0.126 0.000 2.247 355 Q HA 0.228 4.568 4.340 -0.000 0.000 0.211 355 Q C 0.132 175.768 176.000 -0.607 0.000 0.861 355 Q CA 0.048 55.618 55.803 -0.387 0.000 0.949 355 Q CB 0.292 28.722 28.738 -0.513 0.000 1.115 355 Q HN 0.206 nan 8.270 nan 0.000 0.507 356 F N 0.334 120.324 119.950 0.066 0.000 2.817 356 F HA 0.343 4.870 4.527 -0.000 0.000 0.333 356 F C 0.702 176.620 175.800 0.195 0.000 1.085 356 F CA -0.913 57.172 58.000 0.143 0.000 1.170 356 F CB 0.553 39.627 39.000 0.125 0.000 1.066 356 F HN -0.017 nan 8.300 nan 0.000 0.564 357 R N 1.297 121.983 120.500 0.311 0.000 2.644 357 R HA -0.075 4.265 4.340 -0.000 0.000 0.265 357 R C 1.512 177.895 176.300 0.138 0.000 0.985 357 R CA 0.820 57.066 56.100 0.243 0.000 1.097 357 R CB 0.718 31.120 30.300 0.170 0.000 0.931 357 R HN 0.329 nan 8.270 nan 0.000 0.419 358 S N 2.629 118.398 115.700 0.116 0.000 2.348 358 S HA -0.269 4.201 4.470 -0.000 0.000 0.221 358 S C 1.717 176.195 174.600 -0.204 0.000 1.033 358 S CA 1.343 59.468 58.200 -0.124 0.000 1.010 358 S CB -0.458 62.794 63.200 0.087 0.000 0.891 358 S HN 0.856 nan 8.310 nan 0.000 0.442 359 E N 1.741 121.906 120.200 -0.058 0.000 2.130 359 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 359 E C 2.149 178.719 176.600 -0.051 0.000 0.998 359 E CA 1.399 57.776 56.400 -0.039 0.000 0.806 359 E CB -0.174 29.525 29.700 -0.000 0.000 0.738 359 E HN 0.657 nan 8.360 nan 0.000 0.459 360 K N 0.081 120.455 120.400 -0.043 0.000 1.991 360 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 360 K C 2.189 178.743 176.600 -0.077 0.000 1.045 360 K CA 1.339 57.602 56.287 -0.039 0.000 0.937 360 K CB -0.076 32.417 32.500 -0.012 0.000 0.720 360 K HN 0.135 nan 8.250 nan 0.000 0.438 361 I N 1.534 122.034 120.570 -0.116 0.000 2.127 361 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 361 I C 2.445 178.474 176.117 -0.146 0.000 1.075 361 I CA 1.199 62.413 61.300 -0.143 0.000 1.334 361 I CB -1.131 36.782 38.000 -0.145 0.000 1.040 361 I HN 0.044 nan 8.210 nan 0.000 0.405 362 V N 0.274 120.014 119.914 -0.289 0.000 2.392 362 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 362 V C 2.688 178.780 176.094 -0.004 0.000 1.059 362 V CA 1.904 64.129 62.300 -0.125 0.000 1.051 362 V CB -0.820 30.888 31.823 -0.192 0.000 0.658 362 V HN 0.357 nan 8.190 nan 0.000 0.455 363 S N -0.856 114.824 115.700 -0.032 0.000 2.359 363 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 363 S C 2.051 176.634 174.600 -0.029 0.000 1.035 363 S CA 1.787 59.986 58.200 -0.000 0.000 1.018 363 S CB -0.278 62.920 63.200 -0.002 0.000 0.876 363 S HN 0.681 nan 8.310 nan 0.000 0.448 364 Q N -0.610 119.139 119.800 -0.086 0.000 2.077 364 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 364 Q C 1.895 177.757 176.000 -0.230 0.000 0.989 364 Q CA 2.057 57.759 55.803 -0.168 0.000 0.853 364 Q CB -0.390 28.201 28.738 -0.245 0.000 0.907 364 Q HN 0.641 nan 8.270 nan 0.000 0.418 365 Y N 0.789 120.961 120.300 -0.212 0.000 2.165 365 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 365 Y C 2.484 177.998 175.900 -0.643 0.000 1.155 365 Y CA 1.437 59.304 58.100 -0.388 0.000 1.164 365 Y CB -0.008 38.280 38.460 -0.286 0.000 0.978 365 Y HN 0.221 nan 8.280 nan 0.000 0.513 366 E N -0.125 119.989 120.200 -0.142 0.000 2.077 366 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 366 E C 2.080 178.744 176.600 0.107 0.000 0.989 366 E CA 1.992 58.396 56.400 0.007 0.000 0.800 366 E CB -0.064 29.730 29.700 0.157 0.000 0.746 366 E HN 0.561 nan 8.360 nan 0.000 0.452 367 T N -0.569 114.030 114.554 0.075 0.000 2.951 367 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 367 T C 1.949 176.685 174.700 0.060 0.000 1.073 367 T CA 0.404 62.583 62.100 0.131 0.000 1.134 367 T CB -0.109 68.790 68.868 0.051 0.000 0.884 367 T HN 0.025 nan 8.240 nan 0.000 0.479 368 I N 1.014 121.527 120.570 -0.095 0.000 2.208 368 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 368 I C 2.301 178.412 176.117 -0.010 0.000 1.097 368 I CA 1.034 62.263 61.300 -0.118 0.000 1.363 368 I CB -1.327 36.532 38.000 -0.235 0.000 1.051 368 I HN 0.211 nan 8.210 nan 0.000 0.413 369 Y N -0.077 120.247 120.300 0.040 0.000 2.114 369 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 369 Y C 2.684 178.555 175.900 -0.050 0.000 1.143 369 Y CA 1.143 59.216 58.100 -0.045 0.000 1.135 369 Y CB -1.595 36.768 38.460 -0.161 0.000 0.980 369 Y HN 0.129 nan 8.280 nan 0.000 0.499 370 Y N 0.058 120.480 120.300 0.202 0.000 2.293 370 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 370 Y C 2.135 178.081 175.900 0.077 0.000 1.137 370 Y CA 1.374 59.550 58.100 0.127 0.000 1.202 370 Y CB -0.554 37.970 38.460 0.106 0.000 0.990 370 Y HN 0.103 nan 8.280 nan 0.000 0.537 371 D N -0.990 119.532 120.400 0.204 0.000 2.117 371 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 371 D C 2.093 178.442 176.300 0.082 0.000 0.982 371 D CA 0.927 54.994 54.000 0.112 0.000 0.828 371 D CB -0.369 40.468 40.800 0.062 0.000 0.967 371 D HN 0.140 nan 8.370 nan 0.000 0.464 372 V N 0.515 120.475 119.914 0.077 0.000 3.444 372 V HA -0.010 4.110 4.120 -0.000 0.000 0.271 372 V C 1.468 177.596 176.094 0.056 0.000 1.188 372 V CA 0.699 63.031 62.300 0.053 0.000 1.168 372 V CB -0.335 31.515 31.823 0.045 0.000 0.810 372 V HN 0.187 nan 8.190 nan 0.000 0.500 373 L N -0.064 121.208 121.223 0.081 0.000 2.388 373 L HA 0.233 4.573 4.340 -0.000 0.000 0.209 373 L C 1.480 178.395 176.870 0.074 0.000 1.061 373 L CA 0.012 54.897 54.840 0.074 0.000 0.834 373 L CB -0.140 41.973 42.059 0.089 0.000 1.029 373 L HN 0.336 nan 8.230 nan 0.000 0.473 374 R N 0.756 121.308 120.500 0.086 0.000 2.679 374 R HA 0.040 4.380 4.340 -0.000 0.000 0.268 374 R C 0.102 176.428 176.300 0.042 0.000 1.044 374 R CA -0.119 56.021 56.100 0.066 0.000 1.105 374 R CB 0.389 30.728 30.300 0.064 0.000 0.989 374 R HN 0.028 nan 8.270 nan 0.000 0.447 375 D N 0.563 120.983 120.400 0.033 0.000 3.452 375 D HA -0.294 4.346 4.640 -0.000 0.000 0.164 375 D C -0.703 175.610 176.300 0.021 0.000 1.074 375 D CA 2.626 56.640 54.000 0.023 0.000 1.069 375 D CB -0.493 40.317 40.800 0.018 0.000 0.527 375 D HN 1.023 nan 8.370 nan 0.000 0.558 376 D N 0.000 120.409 120.400 0.015 0.000 6.856 376 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 376 D CA 0.000 54.007 54.000 0.012 0.000 0.868 376 D CB 0.000 40.808 40.800 0.014 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683