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 3lho_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHTDVNALF AALWQDYIKX TPSAAKIHQL LGHGAPIIND HIALRTFNIA DATA SEQUENCE KVNLSVLAKH FTSIGYVDSG DYKFEQKKLI AKHFEHPDPK QPKVFISELL DATA SEQUENCE VEEFSPEVQK SIHGLIDQVD IAATTADNFI YSGRHWDVDK ATYQALLAES DATA SEQUENCE EYAAWVAALG YRANHFTVSI NDLPEFERIE DVNQALKQAG FVLNSSGGEV DATA SEQUENCE KGSPEVLLEQ SSTXADKVVV NFTDGDVEIP SCFYEFARRY PXANGQLYTG DATA SEQUENCE FVAA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.844 174.900 -0.094 0.000 0.946 0 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 3 T N -2.295 112.327 114.554 0.114 0.000 3.022 3 T HA 0.041 4.392 4.350 0.000 0.000 0.250 3 T C 0.385 175.149 174.700 0.106 0.000 1.060 3 T CA 0.152 62.301 62.100 0.082 0.000 1.013 3 T CB 0.828 69.727 68.868 0.051 0.000 0.982 3 T HN 0.424 nan 8.240 nan 0.000 0.508 4 D N 0.918 121.397 120.400 0.132 0.000 2.502 4 D HA 0.235 4.876 4.640 0.000 0.000 0.249 4 D C 0.988 177.343 176.300 0.092 0.000 1.092 4 D CA -0.453 53.616 54.000 0.115 0.000 0.839 4 D CB 2.798 43.662 40.800 0.106 0.000 1.264 4 D HN -0.071 nan 8.370 nan 0.000 0.511 5 V N 5.067 125.049 119.914 0.113 0.000 2.407 5 V HA -0.210 3.910 4.120 0.000 0.000 0.248 5 V C 1.702 177.901 176.094 0.176 0.000 1.055 5 V CA 1.699 64.084 62.300 0.142 0.000 1.049 5 V CB -0.335 31.589 31.823 0.168 0.000 0.662 5 V HN 0.550 nan 8.190 nan 0.000 0.455 6 N N 0.777 119.559 118.700 0.138 0.000 2.142 6 N HA -0.092 4.649 4.740 0.000 0.000 0.186 6 N C 1.908 177.469 175.510 0.085 0.000 1.023 6 N CA 1.686 54.820 53.050 0.139 0.000 0.852 6 N CB -0.563 37.976 38.487 0.087 0.000 0.998 6 N HN 0.581 nan 8.380 nan 0.000 0.424 7 A N 1.311 124.151 122.820 0.034 0.000 1.933 7 A HA -0.109 4.212 4.320 0.000 0.000 0.218 7 A C 2.233 179.656 177.584 -0.269 0.000 1.175 7 A CA 0.961 52.987 52.037 -0.019 0.000 0.628 7 A CB -0.645 18.418 19.000 0.106 0.000 0.814 7 A HN 0.226 nan 8.150 nan 0.000 0.444 8 L N -1.353 119.603 121.223 -0.445 0.000 1.994 8 L HA -0.052 4.288 4.340 0.000 0.000 0.208 8 L C 2.155 178.776 176.870 -0.415 0.000 1.071 8 L CA 1.996 56.394 54.840 -0.736 0.000 0.745 8 L CB -0.948 40.705 42.059 -0.677 0.000 0.892 8 L HN 0.334 nan 8.230 nan 0.000 0.431 9 F N 0.085 120.014 119.950 -0.035 0.000 2.171 9 F HA -0.090 4.438 4.527 0.001 0.000 0.300 9 F C 2.527 178.382 175.800 0.091 0.000 1.090 9 F CA 1.116 59.180 58.000 0.107 0.000 1.293 9 F CB -1.401 37.694 39.000 0.158 0.000 1.013 9 F HN 0.206 nan 8.300 nan 0.000 0.486 10 A N 0.190 123.100 122.820 0.149 0.000 1.883 10 A HA -0.152 4.169 4.320 0.000 0.000 0.217 10 A C 2.455 180.046 177.584 0.012 0.000 1.186 10 A CA 2.156 54.240 52.037 0.078 0.000 0.624 10 A CB -1.336 17.683 19.000 0.031 0.000 0.822 10 A HN 0.313 nan 8.150 nan 0.000 0.444 11 A N -1.061 121.658 122.820 -0.167 0.000 1.929 11 A HA 0.066 4.387 4.320 0.000 0.000 0.216 11 A C 2.130 179.343 177.584 -0.619 0.000 1.176 11 A CA 1.565 53.335 52.037 -0.445 0.000 0.628 11 A CB -0.540 18.105 19.000 -0.591 0.000 0.816 11 A HN 0.574 nan 8.150 nan 0.000 0.444 12 L N -0.946 120.076 121.223 -0.335 0.000 2.046 12 L HA -0.129 4.211 4.340 0.000 0.000 0.208 12 L C 2.315 179.317 176.870 0.219 0.000 1.077 12 L CA 1.896 56.727 54.840 -0.015 0.000 0.747 12 L CB -0.515 41.704 42.059 0.267 0.000 0.896 12 L HN 0.715 nan 8.230 nan 0.000 0.432 13 W N -0.136 121.190 121.300 0.043 0.000 2.358 13 W HA -0.215 4.445 4.660 -0.001 0.000 0.303 13 W C 2.150 178.584 176.519 -0.141 0.000 1.208 13 W CA 1.266 58.488 57.345 -0.206 0.000 1.274 13 W CB -0.105 29.131 29.460 -0.372 0.000 1.138 13 W HN 0.269 nan 8.180 nan 0.000 0.515 14 Q N 0.551 120.309 119.800 -0.070 0.000 2.135 14 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 14 Q C 1.657 177.530 176.000 -0.210 0.000 0.981 14 Q CA 2.328 58.025 55.803 -0.176 0.000 0.856 14 Q CB -1.008 27.672 28.738 -0.095 0.000 0.902 14 Q HN 0.475 nan 8.270 nan 0.000 0.425 15 D N -0.811 119.499 120.400 -0.150 0.000 2.097 15 D HA -0.186 4.454 4.640 0.000 0.000 0.197 15 D C 1.842 178.100 176.300 -0.070 0.000 0.984 15 D CA 0.771 54.724 54.000 -0.079 0.000 0.826 15 D CB -0.175 40.636 40.800 0.018 0.000 0.973 15 D HN 0.235 nan 8.370 nan 0.000 0.460 16 Y N 1.600 121.782 120.300 -0.197 0.000 2.165 16 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 16 Y C 1.981 177.634 175.900 -0.412 0.000 1.155 16 Y CA 2.057 60.023 58.100 -0.222 0.000 1.164 16 Y CB -0.577 37.795 38.460 -0.147 0.000 0.978 16 Y HN 0.245 nan 8.280 nan 0.000 0.513 17 I N -1.318 118.825 120.570 -0.713 0.000 2.614 17 I HA -0.074 4.096 4.170 0.000 0.000 0.258 17 I C 1.038 176.854 176.117 -0.502 0.000 1.189 17 I CA 0.556 61.361 61.300 -0.826 0.000 1.462 17 I CB -0.542 36.904 38.000 -0.923 0.000 1.092 17 I HN -0.008 nan 8.210 nan 0.000 0.442 21 P HA -0.098 nan 4.420 nan 0.000 0.218 21 P C 1.610 178.820 177.300 -0.150 0.000 1.148 21 P CA 0.994 63.965 63.100 -0.216 0.000 0.822 21 P CB 0.136 31.766 31.700 -0.116 0.000 0.784 22 S N 0.319 115.961 115.700 -0.095 0.000 2.383 22 S HA -0.143 4.327 4.470 0.000 0.000 0.229 22 S C 2.193 176.664 174.600 -0.215 0.000 1.030 22 S CA 1.463 59.664 58.200 0.001 0.000 1.002 22 S CB -0.962 62.294 63.200 0.093 0.000 0.829 22 S HN 0.230 nan 8.310 nan 0.000 0.467 23 A N 1.540 124.089 122.820 -0.451 0.000 1.902 23 A HA 0.097 4.418 4.320 0.000 0.000 0.217 23 A C 2.369 179.679 177.584 -0.457 0.000 1.181 23 A CA 1.705 53.207 52.037 -0.892 0.000 0.623 23 A CB -1.083 17.220 19.000 -1.162 0.000 0.818 23 A HN 0.523 nan 8.150 nan 0.000 0.443 24 A N -0.171 122.431 122.820 -0.362 0.000 1.902 24 A HA -0.166 4.154 4.320 0.000 0.000 0.217 24 A C 2.125 179.747 177.584 0.062 0.000 1.181 24 A CA 1.835 53.811 52.037 -0.101 0.000 0.623 24 A CB -0.396 18.503 19.000 -0.168 0.000 0.818 24 A HN 0.562 nan 8.150 nan 0.000 0.443 25 K N -0.533 119.888 120.400 0.035 0.000 2.031 25 K HA 0.033 4.353 4.320 0.000 0.000 0.205 25 K C 1.795 178.464 176.600 0.115 0.000 1.049 25 K CA 1.428 57.804 56.287 0.148 0.000 0.939 25 K CB -0.325 32.374 32.500 0.333 0.000 0.717 25 K HN 0.504 nan 8.250 nan 0.000 0.438 26 I N 0.709 121.251 120.570 -0.046 0.000 2.315 26 I HA -0.279 3.891 4.170 0.000 0.000 0.248 26 I C 2.668 178.913 176.117 0.215 0.000 1.117 26 I CA 1.022 62.316 61.300 -0.010 0.000 1.404 26 I CB -0.412 37.597 38.000 0.015 0.000 1.071 26 I HN 0.322 nan 8.210 nan 0.000 0.419 27 H N 1.100 120.296 119.070 0.210 0.000 2.290 27 H HA -0.256 4.300 4.556 0.000 0.000 0.298 27 H C 2.222 177.599 175.328 0.081 0.000 1.087 27 H CA 2.340 58.505 56.048 0.196 0.000 1.291 27 H CB 0.099 30.004 29.762 0.238 0.000 1.369 27 H HN 0.268 nan 8.280 nan 0.000 0.492 28 Q N 0.767 120.702 119.800 0.226 0.000 2.061 28 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 28 Q C 2.606 178.624 176.000 0.030 0.000 0.984 28 Q CA 1.666 57.549 55.803 0.134 0.000 0.846 28 Q CB -0.726 28.109 28.738 0.161 0.000 0.902 28 Q HN 0.453 nan 8.270 nan 0.000 0.421 29 L N -0.460 120.798 121.223 0.059 0.000 2.012 29 L HA -0.151 4.189 4.340 0.000 0.000 0.210 29 L C 2.027 178.816 176.870 -0.135 0.000 1.073 29 L CA 1.839 56.703 54.840 0.039 0.000 0.748 29 L CB -0.441 41.685 42.059 0.112 0.000 0.891 29 L HN 0.381 nan 8.230 nan 0.000 0.431 30 L N -1.390 119.740 121.223 -0.155 0.000 2.179 30 L HA 0.038 4.379 4.340 0.000 0.000 0.208 30 L C 2.195 178.805 176.870 -0.434 0.000 1.096 30 L CA 0.928 55.646 54.840 -0.204 0.000 0.779 30 L CB -0.791 41.208 42.059 -0.101 0.000 0.922 30 L HN 0.456 nan 8.230 nan 0.000 0.443 31 G N -3.255 105.275 108.800 -0.450 0.000 2.939 31 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 31 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 31 G C 0.396 175.162 174.900 -0.224 0.000 1.125 31 G CA -0.173 44.711 45.100 -0.359 0.000 0.766 31 G HN 0.508 nan 8.290 nan 0.000 0.541 32 H N -0.729 118.345 119.070 0.007 0.000 2.820 32 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 32 H C 1.890 177.239 175.328 0.035 0.000 1.187 32 H CA 1.078 57.144 56.048 0.031 0.000 1.144 32 H CB -1.710 28.067 29.762 0.025 0.000 1.354 32 H HN 1.131 nan 8.280 nan 0.000 0.395 33 G N -1.557 107.301 108.800 0.096 0.000 2.234 33 G HA2 -0.123 3.837 3.960 0.000 0.000 0.235 33 G HA3 -0.123 3.837 3.960 0.000 0.000 0.235 33 G C 0.539 175.490 174.900 0.085 0.000 0.997 33 G CA 0.401 45.564 45.100 0.105 0.000 0.623 33 G HN 1.222 nan 8.290 nan 0.000 0.514 34 A N 1.752 124.601 122.820 0.049 0.000 2.371 34 A HA 0.702 5.023 4.320 0.000 0.000 0.257 34 A C -1.172 176.408 177.584 -0.006 0.000 1.089 34 A CA -0.438 51.614 52.037 0.025 0.000 0.794 34 A CB 0.241 19.254 19.000 0.021 0.000 1.029 34 A HN 0.313 nan 8.150 nan 0.000 0.488 35 P HA 0.235 nan 4.420 nan 0.000 0.269 35 P C -0.772 176.481 177.300 -0.079 0.000 1.215 35 P CA 0.025 63.140 63.100 0.024 0.000 0.780 35 P CB 0.511 32.214 31.700 0.004 0.000 0.898 36 I N 2.944 123.445 120.570 -0.114 0.000 2.441 36 I HA 0.260 4.430 4.170 0.000 0.000 0.295 36 I C 0.616 176.683 176.117 -0.082 0.000 0.994 36 I CA -1.229 59.977 61.300 -0.156 0.000 1.144 36 I CB 1.216 39.052 38.000 -0.273 0.000 1.314 36 I HN 0.216 nan 8.210 nan 0.000 0.445 37 I N 5.427 125.958 120.570 -0.066 0.000 2.471 37 I HA 0.083 4.254 4.170 0.000 0.000 0.286 37 I C 0.433 176.513 176.117 -0.061 0.000 1.079 37 I CA -0.066 61.199 61.300 -0.059 0.000 1.398 37 I CB -0.376 37.599 38.000 -0.041 0.000 1.403 37 I HN 0.506 nan 8.210 nan 0.000 0.530 38 N N 4.349 123.007 118.700 -0.070 0.000 2.479 38 N HA 0.081 4.821 4.740 0.000 0.000 0.285 38 N C 0.786 176.260 175.510 -0.061 0.000 1.075 38 N CA -0.430 52.582 53.050 -0.064 0.000 0.967 38 N CB 1.430 39.898 38.487 -0.031 0.000 1.137 38 N HN 0.523 nan 8.380 nan 0.000 0.472 39 D N 0.727 121.093 120.400 -0.057 0.000 2.117 39 D HA -0.118 4.523 4.640 0.000 0.000 0.198 39 D C -0.035 176.348 176.300 0.140 0.000 0.982 39 D CA 1.508 55.522 54.000 0.023 0.000 0.828 39 D CB 0.320 41.149 40.800 0.049 0.000 0.967 39 D HN 0.704 nan 8.370 nan 0.000 0.464 40 H N -2.381 116.682 119.070 -0.011 0.000 3.003 40 H HA 0.332 4.888 4.556 0.000 0.000 0.327 40 H C -1.046 174.174 175.328 -0.180 0.000 1.353 40 H CA -1.024 55.018 56.048 -0.011 0.000 1.142 40 H CB 0.162 30.040 29.762 0.194 0.000 1.864 40 H HN 0.049 nan 8.280 nan 0.000 0.529 41 I N -0.254 120.216 120.570 -0.166 0.000 2.797 41 I HA 0.887 5.057 4.170 0.000 0.000 0.307 41 I C -0.665 175.308 176.117 -0.240 0.000 1.033 41 I CA -1.022 60.006 61.300 -0.452 0.000 1.071 41 I CB 2.150 39.746 38.000 -0.673 0.000 1.255 41 I HN 0.794 nan 8.210 nan 0.000 0.445 42 A N 5.582 128.132 122.820 -0.451 0.000 2.356 42 A HA 0.881 5.201 4.320 0.000 0.000 0.310 42 A C -0.971 176.465 177.584 -0.247 0.000 1.075 42 A CA -0.592 51.262 52.037 -0.305 0.000 0.746 42 A CB 0.943 19.595 19.000 -0.580 0.000 1.221 42 A HN 0.752 nan 8.150 nan 0.000 0.443 43 L N 1.536 122.690 121.223 -0.115 0.000 2.323 43 L HA 0.742 5.082 4.340 0.000 0.000 0.265 43 L C 0.114 176.970 176.870 -0.023 0.000 1.012 43 L CA -0.805 54.003 54.840 -0.053 0.000 0.820 43 L CB 2.271 44.332 42.059 0.004 0.000 1.334 43 L HN 0.799 nan 8.230 nan 0.000 0.427 44 R N -0.165 120.335 120.500 -0.001 0.000 2.795 44 R HA 0.806 5.147 4.340 0.000 0.000 0.275 44 R C -0.956 175.384 176.300 0.067 0.000 0.981 44 R CA -0.635 55.456 56.100 -0.015 0.000 0.917 44 R CB 2.537 32.607 30.300 -0.384 0.000 1.202 44 R HN 0.664 nan 8.270 nan 0.000 0.469 45 T N 0.351 114.963 114.554 0.097 0.000 2.653 45 T HA 0.558 4.908 4.350 0.000 0.000 0.306 45 T C -1.763 172.849 174.700 -0.147 0.000 1.426 45 T CA -0.576 61.549 62.100 0.042 0.000 1.008 45 T CB 0.665 69.730 68.868 0.329 0.000 1.692 45 T HN 0.248 nan 8.240 nan 0.000 0.483 46 F N 2.352 122.447 119.950 0.242 0.000 2.523 46 F HA 0.439 4.966 4.527 0.001 0.000 0.329 46 F C 1.285 177.147 175.800 0.103 0.000 1.061 46 F CA -1.136 56.944 58.000 0.133 0.000 0.967 46 F CB 0.884 39.903 39.000 0.031 0.000 1.218 46 F HN 0.546 nan 8.300 nan 0.000 0.480 47 N N 1.898 120.760 118.700 0.271 0.000 2.906 47 N HA 0.074 4.814 4.740 0.000 0.000 0.282 47 N C -0.726 174.868 175.510 0.141 0.000 1.293 47 N CA 0.397 53.550 53.050 0.173 0.000 1.059 47 N CB -0.610 37.960 38.487 0.139 0.000 1.388 47 N HN 0.540 nan 8.380 nan 0.000 0.533 48 I N 0.308 120.965 120.570 0.145 0.000 2.354 48 I HA 0.241 4.411 4.170 0.000 0.000 0.292 48 I C 1.337 177.515 176.117 0.102 0.000 0.989 48 I CA -0.828 60.530 61.300 0.097 0.000 1.188 48 I CB 1.720 39.727 38.000 0.012 0.000 1.342 48 I HN 0.125 nan 8.210 nan 0.000 0.457 49 A N 6.371 129.242 122.820 0.085 0.000 1.903 49 A HA -0.252 4.069 4.320 0.000 0.000 0.219 49 A C 2.228 179.834 177.584 0.037 0.000 1.191 49 A CA 1.903 53.975 52.037 0.058 0.000 0.638 49 A CB -0.440 18.588 19.000 0.046 0.000 0.823 49 A HN 0.843 nan 8.150 nan 0.000 0.451 50 K N -0.606 119.814 120.400 0.033 0.000 2.160 50 K HA -0.136 4.185 4.320 0.000 0.000 0.206 50 K C 0.950 177.527 176.600 -0.037 0.000 1.047 50 K CA 1.847 58.129 56.287 -0.008 0.000 0.930 50 K CB -0.167 32.337 32.500 0.006 0.000 0.720 50 K HN 0.650 nan 8.250 nan 0.000 0.450 51 V N -0.847 119.092 119.914 0.041 0.000 3.172 51 V HA 0.156 4.276 4.120 0.000 0.000 0.343 51 V C -0.469 175.713 176.094 0.146 0.000 1.429 51 V CA -0.828 61.517 62.300 0.074 0.000 1.149 51 V CB -0.620 31.332 31.823 0.215 0.000 1.106 51 V HN 0.198 nan 8.190 nan 0.000 0.526 52 N N 0.667 119.434 118.700 0.112 0.000 2.294 52 N HA 0.159 4.899 4.740 0.000 0.000 0.248 52 N C 1.074 176.660 175.510 0.126 0.000 1.300 52 N CA 0.020 53.148 53.050 0.130 0.000 0.925 52 N CB 0.734 39.283 38.487 0.103 0.000 1.188 52 N HN 0.228 nan 8.380 nan 0.000 0.512 53 L N -0.513 120.784 121.223 0.123 0.000 2.051 53 L HA -0.270 4.070 4.340 0.000 0.000 0.214 53 L C 1.936 178.877 176.870 0.118 0.000 1.076 53 L CA 1.836 56.748 54.840 0.121 0.000 0.758 53 L CB -0.444 41.680 42.059 0.108 0.000 0.890 53 L HN 0.651 nan 8.230 nan 0.000 0.433 54 S N -1.246 114.516 115.700 0.103 0.000 2.402 54 S HA -0.133 4.338 4.470 0.000 0.000 0.229 54 S C 1.823 176.461 174.600 0.064 0.000 1.021 54 S CA 1.189 59.442 58.200 0.088 0.000 0.974 54 S CB -0.108 63.134 63.200 0.071 0.000 0.800 54 S HN 0.315 nan 8.310 nan 0.000 0.484 55 V N 1.636 121.587 119.914 0.062 0.000 2.358 55 V HA -0.126 3.994 4.120 0.000 0.000 0.246 55 V C 2.148 178.328 176.094 0.144 0.000 1.047 55 V CA 1.395 63.721 62.300 0.044 0.000 1.035 55 V CB -0.634 31.182 31.823 -0.012 0.000 0.658 55 V HN 0.323 nan 8.190 nan 0.000 0.452 56 L N 0.470 121.802 121.223 0.181 0.000 2.056 56 L HA -0.063 4.278 4.340 0.000 0.000 0.207 56 L C 2.616 179.636 176.870 0.250 0.000 1.078 56 L CA 2.143 57.135 54.840 0.254 0.000 0.749 56 L CB -1.130 41.050 42.059 0.201 0.000 0.901 56 L HN 0.276 nan 8.230 nan 0.000 0.433 57 A N -1.050 121.818 122.820 0.079 0.000 1.978 57 A HA -0.194 4.126 4.320 0.000 0.000 0.220 57 A C 2.278 179.829 177.584 -0.055 0.000 1.170 57 A CA 1.345 53.288 52.037 -0.157 0.000 0.636 57 A CB -0.389 18.420 19.000 -0.318 0.000 0.810 57 A HN 0.224 nan 8.150 nan 0.000 0.448 58 K N -0.328 120.075 120.400 0.005 0.000 2.209 58 K HA -0.131 4.190 4.320 0.000 0.000 0.204 58 K C 1.543 178.054 176.600 -0.148 0.000 1.048 58 K CA 1.131 57.378 56.287 -0.066 0.000 0.940 58 K CB -0.512 31.923 32.500 -0.108 0.000 0.729 58 K HN 0.717 nan 8.250 nan 0.000 0.451 59 H N -1.259 117.732 119.070 -0.132 0.000 2.489 59 H HA -0.070 4.487 4.556 0.001 0.000 0.293 59 H C 1.431 176.437 175.328 -0.537 0.000 1.066 59 H CA 1.076 56.920 56.048 -0.340 0.000 1.305 59 H CB 0.082 29.572 29.762 -0.454 0.000 1.386 59 H HN 0.172 nan 8.280 nan 0.000 0.551 60 F N -0.301 119.595 119.950 -0.090 0.000 2.514 60 F HA -0.038 4.490 4.527 0.001 0.000 0.281 60 F C 2.782 178.640 175.800 0.096 0.000 1.060 60 F CA 0.869 58.808 58.000 -0.101 0.000 1.397 60 F CB -0.364 38.351 39.000 -0.477 0.000 1.129 60 F HN 0.013 nan 8.300 nan 0.000 0.620 61 T N -2.020 112.629 114.554 0.158 0.000 2.962 61 T HA -0.153 4.197 4.350 0.000 0.000 0.270 61 T C 2.009 176.781 174.700 0.121 0.000 1.088 61 T CA 1.234 63.435 62.100 0.167 0.000 1.127 61 T CB -0.821 68.109 68.868 0.105 0.000 0.883 61 T HN 0.271 nan 8.240 nan 0.000 0.493 62 S N 2.298 118.032 115.700 0.058 0.000 2.481 62 S HA 0.055 4.525 4.470 0.000 0.000 0.231 62 S C 1.652 176.292 174.600 0.068 0.000 0.996 62 S CA 0.480 58.694 58.200 0.025 0.000 0.942 62 S CB -0.952 62.217 63.200 -0.052 0.000 0.768 62 S HN 0.881 nan 8.310 nan 0.000 0.520 63 I N -3.754 116.901 120.570 0.143 0.000 3.707 63 I HA 0.715 4.885 4.170 0.000 0.000 0.330 63 I C 1.030 177.305 176.117 0.262 0.000 1.572 63 I CA -0.163 61.250 61.300 0.188 0.000 1.104 63 I CB 0.232 38.351 38.000 0.197 0.000 1.240 63 I HN 0.282 nan 8.210 nan 0.000 0.475 64 G N 0.475 109.390 108.800 0.191 0.000 2.211 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 64 G C -0.110 174.789 174.900 -0.002 0.000 0.997 64 G CA -0.510 44.606 45.100 0.027 0.000 0.652 64 G HN 0.365 nan 8.290 nan 0.000 0.500 65 Y N 0.753 121.179 120.300 0.210 0.000 2.480 65 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 65 Y C 1.050 177.086 175.900 0.228 0.000 1.220 65 Y CA 0.464 58.722 58.100 0.263 0.000 1.430 65 Y CB 1.301 39.971 38.460 0.351 0.000 1.311 65 Y HN 0.535 nan 8.280 nan 0.000 0.575 66 V N -0.154 119.982 119.914 0.371 0.000 2.656 66 V HA 0.376 4.497 4.120 0.000 0.000 0.307 66 V C -0.585 175.664 176.094 0.259 0.000 1.051 66 V CA -1.385 61.077 62.300 0.269 0.000 0.893 66 V CB 1.835 33.722 31.823 0.106 0.000 0.999 66 V HN 0.662 nan 8.190 nan 0.000 0.426 67 D N 2.864 123.373 120.400 0.181 0.000 2.472 67 D HA 0.176 4.816 4.640 0.000 0.000 0.248 67 D C 0.768 176.905 176.300 -0.272 0.000 1.174 67 D CA 0.900 54.782 54.000 -0.197 0.000 0.883 67 D CB 1.245 41.996 40.800 -0.082 0.000 1.149 67 D HN 0.731 nan 8.370 nan 0.000 0.488 68 S N 1.388 116.783 115.700 -0.507 0.000 2.787 68 S HA 0.446 4.916 4.470 0.000 0.000 0.255 68 S C 0.297 174.586 174.600 -0.517 0.000 1.051 68 S CA -0.028 57.895 58.200 -0.461 0.000 1.124 68 S CB 1.228 64.149 63.200 -0.465 0.000 1.104 68 S HN 0.684 nan 8.310 nan 0.000 0.623 69 G N 1.021 109.494 108.800 -0.544 0.000 2.658 69 G HA2 0.476 4.436 3.960 0.000 0.000 0.301 69 G HA3 0.476 4.436 3.960 0.000 0.000 0.301 69 G C -2.650 171.925 174.900 -0.541 0.000 1.481 69 G CA -0.607 44.255 45.100 -0.398 0.000 0.931 69 G HN -0.036 nan 8.290 nan 0.000 0.573 70 D N 0.132 120.134 120.400 -0.664 0.000 2.362 70 D HA 0.681 5.321 4.640 0.000 0.000 0.247 70 D C -0.975 174.879 176.300 -0.743 0.000 1.050 70 D CA 0.127 53.815 54.000 -0.520 0.000 0.839 70 D CB 1.679 42.303 40.800 -0.293 0.000 1.283 70 D HN 0.311 nan 8.370 nan 0.000 0.477 71 Y N 0.096 120.339 120.300 -0.095 0.000 2.524 71 Y HA 0.416 4.966 4.550 0.001 0.000 0.347 71 Y C 0.112 175.828 175.900 -0.308 0.000 1.005 71 Y CA -1.054 56.918 58.100 -0.212 0.000 1.025 71 Y CB 2.185 40.557 38.460 -0.146 0.000 1.275 71 Y HN 0.030 nan 8.280 nan 0.000 0.460 72 K N 2.200 122.414 120.400 -0.309 0.000 2.345 72 K HA 0.645 4.965 4.320 0.000 0.000 0.255 72 K C -2.114 174.185 176.600 -0.501 0.000 0.934 72 K CA -0.554 55.576 56.287 -0.261 0.000 0.801 72 K CB 0.866 33.293 32.500 -0.123 0.000 1.137 72 K HN 0.541 nan 8.250 nan 0.000 0.424 73 F N 3.332 123.341 119.950 0.099 0.000 2.325 73 F HA 0.229 4.757 4.527 0.001 0.000 0.369 73 F C 1.109 176.939 175.800 0.049 0.000 1.095 73 F CA -0.768 57.282 58.000 0.084 0.000 1.082 73 F CB 1.657 40.714 39.000 0.094 0.000 1.289 73 F HN 0.713 nan 8.300 nan 0.000 0.462 74 E N 1.609 121.901 120.200 0.153 0.000 2.047 74 E HA -0.211 4.139 4.350 0.000 0.000 0.191 74 E C 2.090 178.740 176.600 0.082 0.000 0.987 74 E CA 1.456 57.907 56.400 0.084 0.000 0.799 74 E CB 0.060 29.789 29.700 0.048 0.000 0.752 74 E HN 0.737 nan 8.360 nan 0.000 0.449 75 Q N 0.222 120.085 119.800 0.105 0.000 2.124 75 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 75 Q C 1.472 177.528 176.000 0.093 0.000 0.977 75 Q CA 1.630 57.483 55.803 0.083 0.000 0.850 75 Q CB 0.056 28.847 28.738 0.089 0.000 0.901 75 Q HN 0.054 nan 8.270 nan 0.000 0.429 76 K N -0.322 120.154 120.400 0.126 0.000 2.426 76 K HA 0.029 4.349 4.320 0.000 0.000 0.193 76 K C -0.464 176.209 176.600 0.121 0.000 1.028 76 K CA 0.108 56.467 56.287 0.120 0.000 1.047 76 K CB 0.643 33.196 32.500 0.087 0.000 0.821 76 K HN -0.011 nan 8.250 nan 0.000 0.513 77 K N 0.533 120.996 120.400 0.104 0.000 3.162 77 K HA -0.171 4.149 4.320 0.000 0.000 0.268 77 K C -0.920 175.728 176.600 0.079 0.000 1.062 77 K CA 0.799 57.133 56.287 0.079 0.000 0.769 77 K CB -2.241 30.292 32.500 0.055 0.000 1.274 77 K HN 0.222 nan 8.250 nan 0.000 0.478 78 L N 0.324 121.606 121.223 0.099 0.000 2.370 78 L HA 0.591 4.931 4.340 0.000 0.000 0.266 78 L C 0.522 177.487 176.870 0.157 0.000 1.002 78 L CA -1.077 53.814 54.840 0.085 0.000 0.818 78 L CB 1.871 44.002 42.059 0.119 0.000 1.325 78 L HN 0.031 nan 8.230 nan 0.000 0.418 79 I N 1.416 122.052 120.570 0.110 0.000 2.562 79 I HA 0.785 4.955 4.170 0.000 0.000 0.301 79 I C -0.122 176.060 176.117 0.109 0.000 1.003 79 I CA -0.312 61.044 61.300 0.094 0.000 1.127 79 I CB 2.091 40.121 38.000 0.049 0.000 1.304 79 I HN 0.734 nan 8.210 nan 0.000 0.446 80 A N 5.591 128.476 122.820 0.109 0.000 2.602 80 A HA 0.848 5.168 4.320 0.000 0.000 0.290 80 A C -1.459 176.132 177.584 0.012 0.000 1.114 80 A CA -0.732 51.288 52.037 -0.029 0.000 0.683 80 A CB 1.971 20.851 19.000 -0.201 0.000 1.281 80 A HN 0.650 nan 8.150 nan 0.000 0.416 81 K N 0.680 120.986 120.400 -0.156 0.000 2.512 81 K HA 0.532 4.852 4.320 0.000 0.000 0.263 81 K C -1.368 175.103 176.600 -0.214 0.000 0.966 81 K CA -0.812 55.380 56.287 -0.159 0.000 0.851 81 K CB 2.232 34.529 32.500 -0.337 0.000 1.395 81 K HN 0.948 nan 8.250 nan 0.000 0.440 82 H N 0.759 119.717 119.070 -0.188 0.000 2.679 82 H HA 0.530 5.086 4.556 0.001 0.000 0.367 82 H C -1.441 173.655 175.328 -0.386 0.000 1.162 82 H CA -0.687 55.300 56.048 -0.102 0.000 1.181 82 H CB 1.092 31.037 29.762 0.305 0.000 1.693 82 H HN 0.362 nan 8.280 nan 0.000 0.538 83 F N 0.599 120.611 119.950 0.104 0.000 2.532 83 F HA 0.402 4.929 4.527 0.000 0.000 0.321 83 F C -0.007 176.065 175.800 0.454 0.000 1.089 83 F CA -0.776 57.321 58.000 0.161 0.000 0.926 83 F CB 2.267 41.359 39.000 0.153 0.000 1.168 83 F HN 0.529 nan 8.300 nan 0.000 0.459 84 E N 0.831 121.350 120.200 0.532 0.000 2.238 84 E HA 0.244 4.594 4.350 0.000 0.000 0.267 84 E C -1.318 175.361 176.600 0.131 0.000 0.887 84 E CA -0.901 55.737 56.400 0.398 0.000 0.769 84 E CB 2.424 32.271 29.700 0.245 0.000 1.187 84 E HN 0.516 nan 8.360 nan 0.000 0.416 85 H N 3.210 122.134 119.070 -0.244 0.000 2.479 85 H HA 0.223 4.779 4.556 0.000 0.000 0.335 85 H C -1.736 173.494 175.328 -0.164 0.000 1.142 85 H CA -2.245 53.508 56.048 -0.492 0.000 1.234 85 H CB 1.702 30.959 29.762 -0.842 0.000 1.503 85 H HN 0.352 nan 8.280 nan 0.000 0.510 86 P HA -0.105 nan 4.420 nan 0.000 0.220 86 P C 0.170 177.497 177.300 0.045 0.000 1.148 86 P CA 0.820 63.839 63.100 -0.135 0.000 0.803 86 P CB 0.208 31.784 31.700 -0.206 0.000 0.782 87 D N 0.967 121.530 120.400 0.271 0.000 2.336 87 D HA 0.055 4.695 4.640 0.000 0.000 0.249 87 D C -1.267 175.112 176.300 0.131 0.000 1.213 87 D CA -2.414 51.712 54.000 0.209 0.000 0.870 87 D CB 0.930 41.867 40.800 0.230 0.000 1.076 87 D HN 0.055 nan 8.370 nan 0.000 0.483 88 P HA -0.113 nan 4.420 nan 0.000 0.225 88 P C 0.743 178.061 177.300 0.030 0.000 1.148 88 P CA 0.681 63.813 63.100 0.053 0.000 0.779 88 P CB 0.390 32.112 31.700 0.038 0.000 0.780 89 K N -0.889 119.521 120.400 0.017 0.000 2.283 89 K HA -0.031 4.290 4.320 0.000 0.000 0.202 89 K C 1.041 177.616 176.600 -0.042 0.000 1.048 89 K CA 0.549 56.829 56.287 -0.011 0.000 0.948 89 K CB -0.032 32.460 32.500 -0.012 0.000 0.742 89 K HN 0.287 nan 8.250 nan 0.000 0.458 90 Q N 1.229 121.004 119.800 -0.041 0.000 2.293 90 Q HA 0.188 4.528 4.340 0.000 0.000 0.251 90 Q C -2.290 173.695 176.000 -0.026 0.000 0.930 90 Q CA -2.179 53.574 55.803 -0.085 0.000 0.893 90 Q CB 0.528 29.176 28.738 -0.149 0.000 1.215 90 Q HN 0.074 nan 8.270 nan 0.000 0.425 91 P HA 0.070 nan 4.420 nan 0.000 0.272 91 P C -0.514 176.925 177.300 0.231 0.000 1.223 91 P CA -0.105 62.956 63.100 -0.064 0.000 0.784 91 P CB 0.857 32.346 31.700 -0.351 0.000 0.923 92 K N 0.595 121.163 120.400 0.281 0.000 2.319 92 K HA 0.291 4.612 4.320 0.000 0.000 0.265 92 K C -0.318 176.470 176.600 0.314 0.000 1.000 92 K CA -0.393 56.152 56.287 0.431 0.000 0.943 92 K CB 0.301 33.080 32.500 0.465 0.000 0.950 92 K HN 0.198 nan 8.250 nan 0.000 0.485 93 V N 3.678 123.749 119.914 0.262 0.000 2.378 93 V HA 0.236 4.357 4.120 0.000 0.000 0.288 93 V C -1.042 175.103 176.094 0.085 0.000 1.016 93 V CA -0.720 61.543 62.300 -0.061 0.000 0.840 93 V CB 0.572 31.968 31.823 -0.712 0.000 0.994 93 V HN 0.545 nan 8.190 nan 0.000 0.431 94 F N 6.761 126.573 119.950 -0.231 0.000 2.411 94 F HA 0.723 5.251 4.527 0.002 0.000 0.352 94 F C -0.299 175.380 175.800 -0.202 0.000 1.123 94 F CA -0.664 57.122 58.000 -0.356 0.000 1.044 94 F CB 0.907 39.420 39.000 -0.813 0.000 1.135 94 F HN 0.342 nan 8.300 nan 0.000 0.461 95 I N 5.828 126.084 120.570 -0.522 0.000 2.447 95 I HA 0.358 4.529 4.170 0.000 0.000 0.287 95 I C -0.648 175.246 176.117 -0.372 0.000 1.023 95 I CA -0.582 60.553 61.300 -0.276 0.000 1.083 95 I CB 1.862 39.835 38.000 -0.045 0.000 1.245 95 I HN 0.598 nan 8.210 nan 0.000 0.434 96 S N 4.465 120.052 115.700 -0.188 0.000 2.648 96 S HA 0.789 5.260 4.470 0.000 0.000 0.305 96 S C -0.831 173.835 174.600 0.110 0.000 1.094 96 S CA -0.716 57.456 58.200 -0.046 0.000 0.983 96 S CB 2.261 65.516 63.200 0.091 0.000 1.101 96 S HN 0.707 nan 8.310 nan 0.000 0.514 97 E N 0.827 121.076 120.200 0.083 0.000 2.292 97 E HA 0.560 4.910 4.350 0.000 0.000 0.272 97 E C -1.480 175.113 176.600 -0.011 0.000 0.881 97 E CA -1.071 55.384 56.400 0.092 0.000 0.754 97 E CB 1.327 31.095 29.700 0.114 0.000 1.201 97 E HN 0.467 nan 8.360 nan 0.000 0.425 98 L N 3.244 124.436 121.223 -0.051 0.000 2.380 98 L HA 0.247 4.588 4.340 0.000 0.000 0.273 98 L C -0.743 176.231 176.870 0.173 0.000 1.138 98 L CA -0.155 54.655 54.840 -0.050 0.000 0.832 98 L CB 0.658 42.718 42.059 0.002 0.000 1.124 98 L HN 0.643 nan 8.230 nan 0.000 0.454 99 L N 6.484 127.825 121.223 0.196 0.000 2.334 99 L HA 0.137 4.477 4.340 0.000 0.000 0.286 99 L C 1.104 178.158 176.870 0.308 0.000 1.108 99 L CA -0.494 54.464 54.840 0.197 0.000 0.875 99 L CB 0.780 42.908 42.059 0.115 0.000 1.246 99 L HN 0.584 nan 8.230 nan 0.000 0.439 100 V N 1.979 122.058 119.914 0.275 0.000 2.594 100 V HA -0.225 3.896 4.120 0.000 0.000 0.253 100 V C 1.917 178.189 176.094 0.297 0.000 1.069 100 V CA 1.565 64.041 62.300 0.293 0.000 1.082 100 V CB -0.398 31.473 31.823 0.080 0.000 0.680 100 V HN 0.753 nan 8.190 nan 0.000 0.469 101 E N -0.065 120.244 120.200 0.181 0.000 2.409 101 E HA -0.124 4.226 4.350 0.000 0.000 0.198 101 E C 1.941 178.558 176.600 0.028 0.000 1.024 101 E CA 0.467 56.930 56.400 0.106 0.000 0.861 101 E CB -0.165 29.576 29.700 0.068 0.000 0.788 101 E HN 0.560 nan 8.360 nan 0.000 0.521 102 E N -0.392 119.779 120.200 -0.048 0.000 2.502 102 E HA 0.040 4.390 4.350 0.000 0.000 0.194 102 E C -0.204 176.033 176.600 -0.605 0.000 1.062 102 E CA 0.245 56.440 56.400 -0.342 0.000 0.867 102 E CB 0.109 29.520 29.700 -0.482 0.000 0.888 102 E HN 0.216 nan 8.360 nan 0.000 0.510 103 F N 0.780 120.744 119.950 0.024 0.000 2.509 103 F HA 0.179 4.706 4.527 -0.000 0.000 0.334 103 F C 1.142 176.950 175.800 0.014 0.000 1.060 103 F CA -1.258 56.754 58.000 0.020 0.000 0.997 103 F CB 0.632 39.645 39.000 0.022 0.000 1.271 103 F HN -0.296 nan 8.300 nan 0.000 0.488 104 S N 1.063 116.878 115.700 0.192 0.000 2.558 104 S HA 0.039 4.509 4.470 0.000 0.000 0.287 104 S C -2.022 172.635 174.600 0.095 0.000 1.321 104 S CA -0.814 57.448 58.200 0.105 0.000 1.048 104 S CB 0.594 63.847 63.200 0.087 0.000 0.844 104 S HN 0.379 nan 8.310 nan 0.000 0.512 105 P HA -0.137 nan 4.420 nan 0.000 0.217 105 P C 1.072 178.397 177.300 0.042 0.000 1.151 105 P CA 1.543 64.671 63.100 0.046 0.000 0.849 105 P CB -0.006 31.710 31.700 0.026 0.000 0.787 106 E N -0.995 119.227 120.200 0.037 0.000 2.072 106 E HA -0.099 4.251 4.350 0.000 0.000 0.191 106 E C 2.034 178.645 176.600 0.018 0.000 0.985 106 E CA 0.831 57.245 56.400 0.024 0.000 0.801 106 E CB -1.156 28.556 29.700 0.020 0.000 0.750 106 E HN 0.014 nan 8.360 nan 0.000 0.452 107 V N 1.210 121.145 119.914 0.035 0.000 2.427 107 V HA -0.281 3.839 4.120 0.000 0.000 0.248 107 V C 2.181 178.263 176.094 -0.020 0.000 1.051 107 V CA 1.793 64.094 62.300 0.002 0.000 1.048 107 V CB -0.497 31.346 31.823 0.033 0.000 0.666 107 V HN 0.294 nan 8.190 nan 0.000 0.456 108 Q N -0.040 119.790 119.800 0.049 0.000 2.061 108 Q HA -0.293 4.048 4.340 0.000 0.000 0.204 108 Q C 2.354 178.415 176.000 0.102 0.000 0.984 108 Q CA 1.986 57.837 55.803 0.082 0.000 0.846 108 Q CB -0.282 28.539 28.738 0.138 0.000 0.902 108 Q HN 0.606 nan 8.270 nan 0.000 0.421 109 K N 0.460 120.895 120.400 0.058 0.000 2.057 109 K HA -0.119 4.202 4.320 0.000 0.000 0.207 109 K C 2.212 178.816 176.600 0.006 0.000 1.049 109 K CA 1.502 57.813 56.287 0.041 0.000 0.931 109 K CB 0.028 32.535 32.500 0.012 0.000 0.714 109 K HN -0.024 nan 8.250 nan 0.000 0.440 110 S N 0.827 116.506 115.700 -0.036 0.000 2.368 110 S HA -0.075 4.395 4.470 0.000 0.000 0.224 110 S C 1.854 176.350 174.600 -0.174 0.000 1.029 110 S CA 1.300 59.454 58.200 -0.077 0.000 0.988 110 S CB -0.204 62.954 63.200 -0.070 0.000 0.838 110 S HN 0.276 nan 8.310 nan 0.000 0.462 111 I N 0.830 121.238 120.570 -0.271 0.000 2.202 111 I HA -0.196 3.975 4.170 0.000 0.000 0.242 111 I C 2.378 178.194 176.117 -0.501 0.000 1.091 111 I CA 1.202 62.169 61.300 -0.554 0.000 1.368 111 I CB -0.457 37.050 38.000 -0.822 0.000 1.058 111 I HN 0.354 nan 8.210 nan 0.000 0.410 112 H N 0.483 119.391 119.070 -0.271 0.000 2.387 112 H HA -0.123 4.434 4.556 0.001 0.000 0.299 112 H C 2.318 177.563 175.328 -0.139 0.000 1.099 112 H CA 1.677 57.620 56.048 -0.175 0.000 1.315 112 H CB -0.442 29.258 29.762 -0.103 0.000 1.380 112 H HN 0.408 nan 8.280 nan 0.000 0.513 113 G N 0.653 109.440 108.800 -0.020 0.000 2.432 113 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 113 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 113 G C 1.928 176.796 174.900 -0.054 0.000 1.135 113 G CA 0.417 45.505 45.100 -0.020 0.000 0.767 113 G HN 0.254 nan 8.290 nan 0.000 0.550 114 L N 0.329 121.426 121.223 -0.210 0.000 2.044 114 L HA 0.034 4.374 4.340 0.000 0.000 0.205 114 L C 2.647 179.391 176.870 -0.209 0.000 1.075 114 L CA 0.381 55.006 54.840 -0.358 0.000 0.747 114 L CB -0.392 41.065 42.059 -1.004 0.000 0.903 114 L HN 0.075 nan 8.230 nan 0.000 0.435 115 I N 0.001 120.426 120.570 -0.241 0.000 2.546 115 I HA -0.197 3.973 4.170 0.000 0.000 0.255 115 I C 1.874 178.037 176.117 0.076 0.000 1.163 115 I CA 1.145 62.422 61.300 -0.039 0.000 1.457 115 I CB -1.110 36.847 38.000 -0.070 0.000 1.092 115 I HN 0.236 nan 8.210 nan 0.000 0.434 116 D N 0.858 121.294 120.400 0.060 0.000 2.221 116 D HA -0.184 4.457 4.640 0.000 0.000 0.204 116 D C 2.110 178.481 176.300 0.118 0.000 0.982 116 D CA 0.957 55.008 54.000 0.084 0.000 0.857 116 D CB -0.075 40.767 40.800 0.070 0.000 0.934 116 D HN 0.469 nan 8.370 nan 0.000 0.475 117 Q N -0.203 119.703 119.800 0.176 0.000 2.432 117 Q HA 0.060 4.401 4.340 0.000 0.000 0.205 117 Q C 0.174 176.333 176.000 0.266 0.000 0.945 117 Q CA 0.025 55.965 55.803 0.229 0.000 0.924 117 Q CB 0.765 29.685 28.738 0.303 0.000 1.016 117 Q HN 0.064 nan 8.270 nan 0.000 0.503 118 V N 2.852 122.932 119.914 0.277 0.000 2.446 118 V HA -0.042 4.078 4.120 0.000 0.000 0.276 118 V C 0.106 176.257 176.094 0.094 0.000 1.030 118 V CA -0.294 62.123 62.300 0.195 0.000 1.033 118 V CB 0.449 32.357 31.823 0.142 0.000 0.993 118 V HN 0.155 nan 8.190 nan 0.000 0.477 119 D N 3.958 124.418 120.400 0.101 0.000 2.434 119 D HA -0.015 4.625 4.640 0.000 0.000 0.252 119 D C 1.022 177.305 176.300 -0.029 0.000 1.185 119 D CA 0.201 54.230 54.000 0.047 0.000 0.886 119 D CB 0.790 41.633 40.800 0.072 0.000 1.148 119 D HN 0.537 nan 8.370 nan 0.000 0.483 120 I N 3.826 124.370 120.570 -0.043 0.000 2.335 120 I HA -0.307 3.863 4.170 0.000 0.000 0.251 120 I C 1.854 177.897 176.117 -0.122 0.000 1.129 120 I CA 1.420 62.662 61.300 -0.096 0.000 1.402 120 I CB 0.142 38.102 38.000 -0.066 0.000 1.069 120 I HN 0.525 nan 8.210 nan 0.000 0.424 121 A N 0.502 123.278 122.820 -0.073 0.000 2.019 121 A HA -0.104 4.216 4.320 0.000 0.000 0.219 121 A C 2.411 179.948 177.584 -0.079 0.000 1.164 121 A CA 1.451 53.447 52.037 -0.068 0.000 0.644 121 A CB -0.804 18.175 19.000 -0.034 0.000 0.805 121 A HN 0.563 nan 8.150 nan 0.000 0.449 122 A N -0.157 122.622 122.820 -0.067 0.000 2.067 122 A HA -0.048 4.272 4.320 0.000 0.000 0.219 122 A C 2.283 179.758 177.584 -0.183 0.000 1.158 122 A CA 2.092 54.121 52.037 -0.013 0.000 0.661 122 A CB -1.149 17.951 19.000 0.166 0.000 0.801 122 A HN 0.758 nan 8.150 nan 0.000 0.452 123 T N -4.804 109.467 114.554 -0.471 0.000 3.085 123 T HA -0.019 4.331 4.350 0.000 0.000 0.263 123 T C 1.372 175.839 174.700 -0.389 0.000 1.127 123 T CA 1.745 63.256 62.100 -0.982 0.000 1.103 123 T CB -0.251 68.075 68.868 -0.902 0.000 0.921 123 T HN 0.257 nan 8.240 nan 0.000 0.510 124 T N 0.656 115.100 114.554 -0.184 0.000 3.092 124 T HA 0.647 4.997 4.350 0.000 0.000 0.258 124 T C 0.656 175.342 174.700 -0.024 0.000 1.031 124 T CA 0.016 62.053 62.100 -0.104 0.000 0.925 124 T CB -0.532 68.257 68.868 -0.133 0.000 1.036 124 T HN 0.605 nan 8.240 nan 0.000 0.544 125 A N 1.375 124.213 122.820 0.031 0.000 2.304 125 A HA 0.442 4.762 4.320 0.000 0.000 0.271 125 A C 1.364 179.002 177.584 0.090 0.000 1.091 125 A CA -0.079 51.974 52.037 0.027 0.000 0.812 125 A CB 0.400 19.408 19.000 0.013 0.000 1.056 125 A HN 0.519 nan 8.150 nan 0.000 0.489 126 D N 0.668 121.059 120.400 -0.015 0.000 2.263 126 D HA -0.191 4.450 4.640 0.000 0.000 0.208 126 D C 0.722 177.004 176.300 -0.030 0.000 0.971 126 D CA 1.471 55.446 54.000 -0.041 0.000 0.867 126 D CB -0.296 40.277 40.800 -0.378 0.000 0.929 126 D HN 0.589 nan 8.370 nan 0.000 0.492 127 N N -0.174 118.399 118.700 -0.212 0.000 2.322 127 N HA -0.072 4.668 4.740 0.000 0.000 0.194 127 N C 1.282 176.354 175.510 -0.729 0.000 1.126 127 N CA -0.426 52.154 53.050 -0.783 0.000 0.845 127 N CB -0.835 37.322 38.487 -0.550 0.000 0.976 127 N HN 0.150 nan 8.380 nan 0.000 0.475 128 F N 2.849 122.525 119.950 -0.456 0.000 2.126 128 F HA -0.053 4.475 4.527 0.001 0.000 0.299 128 F C 1.861 177.443 175.800 -0.363 0.000 1.096 128 F CA 1.288 59.067 58.000 -0.369 0.000 1.255 128 F CB -0.178 38.608 39.000 -0.357 0.000 0.997 128 F HN 0.124 nan 8.300 nan 0.000 0.479 129 I N -1.321 118.887 120.570 -0.603 0.000 3.176 129 I HA -0.104 4.067 4.170 0.000 0.000 0.275 129 I C 0.622 176.671 176.117 -0.112 0.000 1.298 129 I CA 0.915 61.978 61.300 -0.396 0.000 1.445 129 I CB -0.973 36.922 38.000 -0.176 0.000 1.075 129 I HN 0.301 nan 8.210 nan 0.000 0.482 130 Y N 0.044 120.268 120.300 -0.126 0.000 2.698 130 Y HA 0.509 5.059 4.550 0.000 0.000 0.261 130 Y C 1.641 177.498 175.900 -0.072 0.000 1.104 130 Y CA -0.386 57.681 58.100 -0.055 0.000 1.145 130 Y CB -1.087 37.373 38.460 0.000 0.000 1.191 130 Y HN 0.136 nan 8.280 nan 0.000 0.564 131 S N -0.900 114.659 115.700 -0.234 0.000 2.496 131 S HA 0.483 4.954 4.470 0.000 0.000 0.224 131 S C 1.392 175.862 174.600 -0.216 0.000 0.996 131 S CA 0.359 58.439 58.200 -0.200 0.000 0.927 131 S CB -0.342 62.825 63.200 -0.054 0.000 0.774 131 S HN 1.126 nan 8.310 nan 0.000 0.524 132 G N 1.838 110.542 108.800 -0.161 0.000 2.525 132 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 132 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 132 G C -0.507 174.165 174.900 -0.380 0.000 1.238 132 G CA -0.401 44.542 45.100 -0.261 0.000 0.926 132 G HN 0.562 nan 8.290 nan 0.000 0.574 133 R N 0.455 120.611 120.500 -0.573 0.000 2.340 133 R HA 0.397 4.737 4.340 0.000 0.000 0.300 133 R C 0.613 176.366 176.300 -0.911 0.000 1.069 133 R CA -0.314 55.204 56.100 -0.971 0.000 0.984 133 R CB 0.245 30.027 30.300 -0.862 0.000 1.003 133 R HN 0.707 nan 8.270 nan 0.000 0.459 134 H N 2.463 120.851 119.070 -1.135 0.000 2.652 134 H HA 0.032 4.588 4.556 0.000 0.000 0.274 134 H C -0.681 174.578 175.328 -0.114 0.000 1.021 134 H CA -0.027 55.802 56.048 -0.365 0.000 1.187 134 H CB 0.520 30.307 29.762 0.041 0.000 1.505 134 H HN 0.526 nan 8.280 nan 0.000 0.530 135 W N 0.559 121.939 121.300 0.135 0.000 2.936 135 W HA 0.442 5.102 4.660 -0.000 0.000 0.338 135 W C -1.006 175.543 176.519 0.050 0.000 1.121 135 W CA -1.302 56.101 57.345 0.097 0.000 1.209 135 W CB 0.490 30.016 29.460 0.110 0.000 1.420 135 W HN -0.267 nan 8.180 nan 0.000 0.516 136 D N 1.593 122.147 120.400 0.258 0.000 2.389 136 D HA 0.305 4.945 4.640 0.000 0.000 0.247 136 D C -0.740 175.748 176.300 0.315 0.000 1.128 136 D CA 0.161 54.281 54.000 0.200 0.000 0.884 136 D CB 2.070 42.954 40.800 0.139 0.000 1.194 136 D HN 0.394 nan 8.370 nan 0.000 0.441 137 V N 1.904 122.000 119.914 0.304 0.000 2.932 137 V HA 0.304 4.424 4.120 0.000 0.000 0.307 137 V C -1.582 174.736 176.094 0.373 0.000 1.147 137 V CA -0.803 61.710 62.300 0.355 0.000 0.951 137 V CB 2.386 34.502 31.823 0.489 0.000 1.031 137 V HN 0.598 nan 8.190 nan 0.000 0.426 138 D N 4.309 124.849 120.400 0.234 0.000 2.440 138 D HA 0.415 5.055 4.640 0.000 0.000 0.258 138 D C 0.582 176.817 176.300 -0.108 0.000 1.092 138 D CA -0.602 53.469 54.000 0.119 0.000 1.016 138 D CB 1.364 42.202 40.800 0.062 0.000 1.141 138 D HN 0.472 nan 8.370 nan 0.000 0.552 139 K N -0.242 120.000 120.400 -0.263 0.000 2.097 139 K HA -0.043 4.277 4.320 0.000 0.000 0.205 139 K C 1.907 178.391 176.600 -0.192 0.000 1.050 139 K CA 1.293 57.298 56.287 -0.470 0.000 0.938 139 K CB -0.271 32.037 32.500 -0.319 0.000 0.718 139 K HN 0.508 nan 8.250 nan 0.000 0.442 140 A N 1.037 123.803 122.820 -0.091 0.000 1.930 140 A HA -0.130 4.190 4.320 0.000 0.000 0.217 140 A C 2.194 179.762 177.584 -0.026 0.000 1.175 140 A CA 1.823 53.834 52.037 -0.043 0.000 0.627 140 A CB -0.798 18.188 19.000 -0.022 0.000 0.815 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 T N -1.523 113.027 114.554 -0.007 0.000 2.737 141 T HA -0.159 4.191 4.350 0.000 0.000 0.265 141 T C 1.791 176.515 174.700 0.039 0.000 1.038 141 T CA 1.608 63.721 62.100 0.020 0.000 1.144 141 T CB -0.470 68.429 68.868 0.052 0.000 0.866 141 T HN 0.561 nan 8.240 nan 0.000 0.434 142 Y N 2.142 122.391 120.300 -0.086 0.000 2.114 142 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 142 Y C 2.609 178.476 175.900 -0.055 0.000 1.165 142 Y CA 1.539 59.601 58.100 -0.064 0.000 1.148 142 Y CB -0.386 37.929 38.460 -0.242 0.000 0.972 142 Y HN 0.095 nan 8.280 nan 0.000 0.504 143 Q N -0.058 119.673 119.800 -0.114 0.000 2.124 143 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 143 Q C 2.580 178.498 176.000 -0.136 0.000 0.977 143 Q CA 1.400 57.107 55.803 -0.160 0.000 0.850 143 Q CB -0.818 27.886 28.738 -0.056 0.000 0.901 143 Q HN 0.636 nan 8.270 nan 0.000 0.429 144 A N 0.920 123.689 122.820 -0.085 0.000 1.902 144 A HA -0.142 4.178 4.320 0.000 0.000 0.217 144 A C 2.265 179.805 177.584 -0.073 0.000 1.181 144 A CA 1.072 53.076 52.037 -0.056 0.000 0.623 144 A CB -0.713 18.268 19.000 -0.031 0.000 0.818 144 A HN 0.301 nan 8.150 nan 0.000 0.443 145 L N -1.251 119.907 121.223 -0.108 0.000 2.017 145 L HA -0.173 4.168 4.340 0.000 0.000 0.208 145 L C 2.546 179.331 176.870 -0.141 0.000 1.073 145 L CA 1.245 56.010 54.840 -0.124 0.000 0.745 145 L CB -0.578 41.419 42.059 -0.103 0.000 0.894 145 L HN 0.433 nan 8.230 nan 0.000 0.432 146 L N 0.308 121.385 121.223 -0.244 0.000 2.127 146 L HA -0.152 4.188 4.340 0.000 0.000 0.211 146 L C 2.561 179.375 176.870 -0.093 0.000 1.089 146 L CA 1.846 56.547 54.840 -0.231 0.000 0.757 146 L CB -0.660 41.132 42.059 -0.444 0.000 0.899 146 L HN 0.165 nan 8.230 nan 0.000 0.434 147 A N -1.367 121.411 122.820 -0.069 0.000 2.015 147 A HA -0.156 4.164 4.320 0.000 0.000 0.219 147 A C 2.134 179.741 177.584 0.038 0.000 1.163 147 A CA 1.810 53.841 52.037 -0.010 0.000 0.646 147 A CB -0.309 18.687 19.000 -0.006 0.000 0.806 147 A HN 0.627 nan 8.150 nan 0.000 0.448 148 E N -1.941 118.292 120.200 0.055 0.000 2.399 148 E HA 0.163 4.513 4.350 0.000 0.000 0.205 148 E C -0.255 176.464 176.600 0.198 0.000 0.906 148 E CA 0.355 56.853 56.400 0.164 0.000 0.998 148 E CB 0.608 30.466 29.700 0.262 0.000 1.002 148 E HN 0.292 nan 8.360 nan 0.000 0.501 149 S N 0.102 115.835 115.700 0.054 0.000 2.706 149 S HA 0.126 4.597 4.470 0.000 0.000 0.270 149 S C 0.003 174.640 174.600 0.062 0.000 1.163 149 S CA -0.494 57.739 58.200 0.054 0.000 1.042 149 S CB 0.990 64.082 63.200 -0.180 0.000 1.079 149 S HN 0.085 nan 8.310 nan 0.000 0.474 150 E N 2.434 122.701 120.200 0.112 0.000 2.118 150 E HA -0.183 4.167 4.350 0.000 0.000 0.195 150 E C 0.980 177.705 176.600 0.209 0.000 0.992 150 E CA 1.459 57.938 56.400 0.132 0.000 0.804 150 E CB -0.153 29.627 29.700 0.135 0.000 0.741 150 E HN 0.829 nan 8.360 nan 0.000 0.458 151 Y N 1.295 121.637 120.300 0.070 0.000 2.097 151 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 151 Y C 2.280 178.245 175.900 0.107 0.000 1.152 151 Y CA 1.690 59.829 58.100 0.066 0.000 1.136 151 Y CB -0.601 37.874 38.460 0.025 0.000 0.975 151 Y HN 0.005 nan 8.280 nan 0.000 0.498 152 A N 0.392 123.440 122.820 0.380 0.000 1.908 152 A HA -0.184 4.137 4.320 0.000 0.000 0.218 152 A C 2.436 180.178 177.584 0.263 0.000 1.181 152 A CA 2.279 54.518 52.037 0.335 0.000 0.627 152 A CB -1.587 17.464 19.000 0.084 0.000 0.818 152 A HN 0.640 nan 8.150 nan 0.000 0.445 153 A N -1.826 121.092 122.820 0.163 0.000 1.902 153 A HA -0.152 4.168 4.320 0.000 0.000 0.217 153 A C 1.988 179.797 177.584 0.374 0.000 1.181 153 A CA 1.494 53.621 52.037 0.150 0.000 0.623 153 A CB -0.889 18.006 19.000 -0.176 0.000 0.818 153 A HN 0.835 nan 8.150 nan 0.000 0.443 154 W N 0.550 121.933 121.300 0.138 0.000 2.335 154 W HA -0.203 4.457 4.660 0.001 0.000 0.311 154 W C 2.060 178.600 176.519 0.035 0.000 1.213 154 W CA 2.478 59.874 57.345 0.085 0.000 1.274 154 W CB -0.261 29.171 29.460 -0.047 0.000 1.148 154 W HN 0.113 nan 8.180 nan 0.000 0.498 155 V N 1.084 121.169 119.914 0.285 0.000 2.343 155 V HA -0.299 3.822 4.120 0.000 0.000 0.247 155 V C 2.445 178.658 176.094 0.199 0.000 1.051 155 V CA 2.045 64.400 62.300 0.091 0.000 1.036 155 V CB -1.728 30.019 31.823 -0.126 0.000 0.654 155 V HN 0.347 nan 8.190 nan 0.000 0.451 156 A N -0.008 122.992 122.820 0.301 0.000 1.902 156 A HA -0.121 4.199 4.320 0.000 0.000 0.217 156 A C 2.386 180.246 177.584 0.460 0.000 1.181 156 A CA 2.179 54.451 52.037 0.392 0.000 0.623 156 A CB -0.670 18.511 19.000 0.301 0.000 0.818 156 A HN 0.572 nan 8.150 nan 0.000 0.443 157 A N -1.170 121.788 122.820 0.229 0.000 1.930 157 A HA 0.239 4.559 4.320 0.000 0.000 0.215 157 A C 1.972 179.374 177.584 -0.303 0.000 1.176 157 A CA 1.383 53.390 52.037 -0.049 0.000 0.632 157 A CB -0.252 18.685 19.000 -0.105 0.000 0.819 157 A HN 0.441 nan 8.150 nan 0.000 0.445 158 L N -2.511 118.438 121.223 -0.458 0.000 2.672 158 L HA 0.351 4.691 4.340 0.000 0.000 0.236 158 L C 1.484 178.049 176.870 -0.509 0.000 1.092 158 L CA 0.323 54.788 54.840 -0.625 0.000 0.887 158 L CB 0.080 41.496 42.059 -1.073 0.000 1.168 158 L HN 0.612 nan 8.230 nan 0.000 0.502 159 G N 0.173 108.755 108.800 -0.364 0.000 2.528 159 G HA2 -0.349 3.611 3.960 0.000 0.000 0.262 159 G HA3 -0.349 3.611 3.960 0.000 0.000 0.262 159 G C -0.622 174.000 174.900 -0.462 0.000 1.200 159 G CA -0.157 44.747 45.100 -0.326 0.000 0.951 159 G HN 0.061 nan 8.290 nan 0.000 0.566 160 Y N 2.745 122.984 120.300 -0.102 0.000 2.595 160 Y HA 0.670 5.220 4.550 0.001 0.000 0.347 160 Y C 1.279 177.094 175.900 -0.142 0.000 1.025 160 Y CA 0.124 58.120 58.100 -0.174 0.000 1.295 160 Y CB 0.573 38.732 38.460 -0.500 0.000 1.147 160 Y HN 0.555 nan 8.280 nan 0.000 0.515 161 R N 0.972 121.511 120.500 0.064 0.000 2.692 161 R HA 0.733 5.073 4.340 0.000 0.000 0.269 161 R C -1.015 175.430 176.300 0.241 0.000 1.030 161 R CA -1.397 54.786 56.100 0.137 0.000 0.882 161 R CB 1.281 31.623 30.300 0.070 0.000 1.250 161 R HN 0.530 nan 8.270 nan 0.000 0.465 162 A N 1.184 124.154 122.820 0.250 0.000 2.520 162 A HA 0.002 4.322 4.320 0.000 0.000 0.245 162 A C 0.736 178.465 177.584 0.240 0.000 1.072 162 A CA -0.048 52.082 52.037 0.154 0.000 0.761 162 A CB 0.056 19.098 19.000 0.070 0.000 1.004 162 A HN 0.899 nan 8.150 nan 0.000 0.499 163 N N 1.318 120.014 118.700 -0.006 0.000 2.207 163 N HA -0.078 4.662 4.740 0.000 0.000 0.182 163 N C 0.194 175.661 175.510 -0.071 0.000 1.020 163 N CA 1.423 54.345 53.050 -0.214 0.000 0.858 163 N CB 0.027 38.130 38.487 -0.640 0.000 0.991 163 N HN 0.917 nan 8.380 nan 0.000 0.427 164 H N -3.073 115.880 119.070 -0.196 0.000 3.037 164 H HA 0.251 4.808 4.556 0.002 0.000 0.336 164 H C -1.664 173.488 175.328 -0.293 0.000 1.323 164 H CA -0.745 55.218 56.048 -0.142 0.000 1.159 164 H CB 0.038 29.704 29.762 -0.159 0.000 1.882 164 H HN -0.218 nan 8.280 nan 0.000 0.535 165 F N 0.726 120.495 119.950 -0.301 0.000 2.425 165 F HA 0.479 5.006 4.527 -0.000 0.000 0.331 165 F C 0.525 176.301 175.800 -0.039 0.000 1.085 165 F CA -0.144 57.787 58.000 -0.115 0.000 1.028 165 F CB 2.284 41.361 39.000 0.127 0.000 1.177 165 F HN 0.479 nan 8.300 nan 0.000 0.487 166 T N 2.482 116.950 114.554 -0.143 0.000 2.847 166 T HA 0.399 4.749 4.350 0.000 0.000 0.291 166 T C -0.609 173.901 174.700 -0.316 0.000 0.998 166 T CA -0.607 61.260 62.100 -0.388 0.000 0.967 166 T CB 1.202 69.626 68.868 -0.740 0.000 0.954 166 T HN 0.223 nan 8.240 nan 0.000 0.441 167 V N 3.253 122.907 119.914 -0.435 0.000 2.655 167 V HA 0.197 4.317 4.120 0.000 0.000 0.300 167 V C 0.945 176.964 176.094 -0.125 0.000 1.044 167 V CA -0.220 61.935 62.300 -0.242 0.000 1.095 167 V CB 1.438 33.126 31.823 -0.226 0.000 0.952 167 V HN 0.949 nan 8.190 nan 0.000 0.485 168 S N 5.244 120.899 115.700 -0.074 0.000 2.416 168 S HA 0.245 4.715 4.470 0.000 0.000 0.287 168 S C 1.184 175.764 174.600 -0.032 0.000 1.139 168 S CA -0.813 57.359 58.200 -0.047 0.000 1.058 168 S CB -0.004 63.173 63.200 -0.039 0.000 0.967 168 S HN 0.500 nan 8.310 nan 0.000 0.495 169 I N 5.225 125.779 120.570 -0.027 0.000 2.226 169 I HA -0.131 4.040 4.170 0.000 0.000 0.245 169 I C 1.945 178.046 176.117 -0.026 0.000 1.100 169 I CA 1.156 62.441 61.300 -0.025 0.000 1.374 169 I CB -1.839 36.140 38.000 -0.034 0.000 1.057 169 I HN 0.609 nan 8.210 nan 0.000 0.413 170 N N 1.381 120.047 118.700 -0.056 0.000 2.069 170 N HA -0.227 4.513 4.740 0.000 0.000 0.196 170 N C 1.329 176.821 175.510 -0.030 0.000 1.024 170 N CA 1.839 54.850 53.050 -0.064 0.000 0.869 170 N CB -0.337 38.103 38.487 -0.078 0.000 1.035 170 N HN 0.448 nan 8.380 nan 0.000 0.434 171 D N -0.140 120.247 120.400 -0.020 0.000 2.349 171 D HA 0.038 4.678 4.640 0.000 0.000 0.215 171 D C -0.036 176.269 176.300 0.009 0.000 1.016 171 D CA 0.090 54.084 54.000 -0.009 0.000 0.870 171 D CB 0.259 41.049 40.800 -0.017 0.000 0.917 171 D HN 0.252 nan 8.370 nan 0.000 0.524 172 L N 3.023 124.264 121.223 0.029 0.000 2.433 172 L HA 0.053 4.393 4.340 0.000 0.000 0.275 172 L C -0.978 175.945 176.870 0.089 0.000 1.128 172 L CA -1.114 53.773 54.840 0.078 0.000 0.875 172 L CB 0.729 42.876 42.059 0.147 0.000 1.171 172 L HN -0.170 nan 8.230 nan 0.000 0.463 173 P HA -0.123 nan 4.420 nan 0.000 0.221 173 P C 0.668 177.974 177.300 0.011 0.000 1.150 173 P CA 1.143 64.264 63.100 0.034 0.000 0.800 173 P CB 0.355 32.071 31.700 0.026 0.000 0.787 174 E N -1.965 118.241 120.200 0.009 0.000 2.474 174 E HA 0.144 4.495 4.350 0.000 0.000 0.195 174 E C -0.183 176.175 176.600 -0.404 0.000 1.039 174 E CA -0.011 56.273 56.400 -0.193 0.000 0.881 174 E CB 0.014 29.550 29.700 -0.274 0.000 0.970 174 E HN 0.248 nan 8.360 nan 0.000 0.486 175 F N -0.272 119.671 119.950 -0.013 0.000 2.551 175 F HA 0.258 4.784 4.527 -0.001 0.000 0.316 175 F C 1.145 176.929 175.800 -0.028 0.000 1.089 175 F CA -0.779 57.207 58.000 -0.023 0.000 0.915 175 F CB 1.995 40.974 39.000 -0.036 0.000 1.186 175 F HN -0.210 nan 8.300 nan 0.000 0.456 176 E N 1.546 121.840 120.200 0.157 0.000 2.206 176 E HA 0.225 4.576 4.350 0.000 0.000 0.195 176 E C 0.043 176.686 176.600 0.071 0.000 0.935 176 E CA 0.314 56.762 56.400 0.079 0.000 0.875 176 E CB 0.550 30.276 29.700 0.045 0.000 0.841 176 E HN 0.530 nan 8.360 nan 0.000 0.477 177 R N 0.832 121.391 120.500 0.098 0.000 2.589 177 R HA 0.313 4.653 4.340 0.000 0.000 0.293 177 R C 1.005 177.327 176.300 0.035 0.000 0.963 177 R CA -0.275 55.864 56.100 0.067 0.000 0.905 177 R CB 1.544 31.885 30.300 0.068 0.000 1.144 177 R HN 0.154 nan 8.270 nan 0.000 0.459 178 I N 1.941 122.517 120.570 0.009 0.000 2.248 178 I HA -0.322 3.848 4.170 0.000 0.000 0.248 178 I C 1.160 177.235 176.117 -0.069 0.000 1.107 178 I CA 1.820 63.092 61.300 -0.046 0.000 1.373 178 I CB 0.251 38.246 38.000 -0.008 0.000 1.055 178 I HN 0.662 nan 8.210 nan 0.000 0.418 179 E N 0.866 121.055 120.200 -0.018 0.000 2.118 179 E HA -0.248 4.102 4.350 0.000 0.000 0.195 179 E C 1.778 178.371 176.600 -0.012 0.000 0.992 179 E CA 1.652 58.042 56.400 -0.018 0.000 0.804 179 E CB -0.255 29.450 29.700 0.007 0.000 0.741 179 E HN 0.572 nan 8.360 nan 0.000 0.458 180 D N -0.384 120.036 120.400 0.034 0.000 2.162 180 D HA -0.064 4.576 4.640 0.000 0.000 0.203 180 D C 1.987 178.321 176.300 0.055 0.000 0.967 180 D CA 0.644 54.718 54.000 0.124 0.000 0.840 180 D CB -0.042 40.911 40.800 0.254 0.000 0.972 180 D HN 0.055 nan 8.370 nan 0.000 0.482 181 V N 1.930 121.708 119.914 -0.227 0.000 2.295 181 V HA -0.228 3.893 4.120 0.000 0.000 0.246 181 V C 2.071 177.888 176.094 -0.462 0.000 1.049 181 V CA 1.413 63.296 62.300 -0.695 0.000 1.024 181 V CB -0.506 30.856 31.823 -0.768 0.000 0.648 181 V HN 0.104 nan 8.190 nan 0.000 0.447 182 N N 0.024 118.531 118.700 -0.321 0.000 2.149 182 N HA -0.208 4.533 4.740 0.000 0.000 0.188 182 N C 1.883 177.318 175.510 -0.127 0.000 1.019 182 N CA 1.473 54.380 53.050 -0.239 0.000 0.857 182 N CB -0.408 37.988 38.487 -0.153 0.000 0.997 182 N HN 0.487 nan 8.380 nan 0.000 0.426 183 Q N 0.712 120.472 119.800 -0.066 0.000 2.079 183 Q HA 0.124 4.464 4.340 0.000 0.000 0.200 183 Q C 1.844 177.856 176.000 0.020 0.000 0.974 183 Q CA 1.641 57.442 55.803 -0.004 0.000 0.840 183 Q CB -0.562 28.193 28.738 0.028 0.000 0.898 183 Q HN 0.344 nan 8.270 nan 0.000 0.430 184 A N 0.068 122.907 122.820 0.032 0.000 1.933 184 A HA -0.133 4.187 4.320 0.000 0.000 0.218 184 A C 2.098 179.715 177.584 0.056 0.000 1.175 184 A CA 1.398 53.486 52.037 0.084 0.000 0.628 184 A CB -0.724 18.383 19.000 0.180 0.000 0.814 184 A HN 0.442 nan 8.150 nan 0.000 0.444 185 L N -1.081 120.123 121.223 -0.031 0.000 2.027 185 L HA -0.194 4.147 4.340 0.000 0.000 0.206 185 L C 2.594 179.566 176.870 0.169 0.000 1.074 185 L CA 1.833 56.707 54.840 0.056 0.000 0.745 185 L CB -0.491 41.495 42.059 -0.121 0.000 0.898 185 L HN 0.303 nan 8.230 nan 0.000 0.433 186 K N -0.124 120.319 120.400 0.072 0.000 2.057 186 K HA -0.200 4.121 4.320 0.000 0.000 0.207 186 K C 2.171 178.802 176.600 0.052 0.000 1.049 186 K CA 1.319 57.645 56.287 0.064 0.000 0.931 186 K CB -0.148 32.369 32.500 0.029 0.000 0.714 186 K HN 0.291 nan 8.250 nan 0.000 0.440 187 Q N -0.186 119.646 119.800 0.054 0.000 2.181 187 Q HA -0.106 4.234 4.340 0.000 0.000 0.205 187 Q C 1.840 177.869 176.000 0.049 0.000 0.980 187 Q CA 1.408 57.239 55.803 0.047 0.000 0.862 187 Q CB -0.077 28.694 28.738 0.056 0.000 0.905 187 Q HN 0.355 nan 8.270 nan 0.000 0.429 188 A N -0.328 122.548 122.820 0.094 0.000 2.238 188 A HA 0.283 4.604 4.320 0.000 0.000 0.208 188 A C 1.361 178.885 177.584 -0.100 0.000 1.177 188 A CA 0.783 52.872 52.037 0.087 0.000 0.804 188 A CB -0.170 18.989 19.000 0.264 0.000 0.823 188 A HN 0.454 nan 8.150 nan 0.000 0.482 189 G N -2.044 106.692 108.800 -0.107 0.000 2.131 189 G HA2 -0.206 3.755 3.960 0.000 0.000 0.223 189 G HA3 -0.206 3.755 3.960 0.000 0.000 0.223 189 G C -0.149 174.518 174.900 -0.388 0.000 0.990 189 G CA -0.054 44.905 45.100 -0.235 0.000 0.671 189 G HN 0.280 nan 8.290 nan 0.000 0.521 190 F N -0.087 119.879 119.950 0.026 0.000 2.379 190 F HA 0.640 5.166 4.527 -0.001 0.000 0.332 190 F C 0.811 176.628 175.800 0.028 0.000 1.096 190 F CA -0.923 57.100 58.000 0.039 0.000 1.105 190 F CB 1.766 40.803 39.000 0.061 0.000 1.189 190 F HN -0.024 nan 8.300 nan 0.000 0.515 191 V N 4.325 124.364 119.914 0.208 0.000 2.427 191 V HA 0.370 4.490 4.120 0.000 0.000 0.286 191 V C 0.041 176.217 176.094 0.137 0.000 1.034 191 V CA -0.844 61.532 62.300 0.127 0.000 0.893 191 V CB 1.391 33.266 31.823 0.087 0.000 0.982 191 V HN 0.505 nan 8.190 nan 0.000 0.452 192 L N 3.425 124.700 121.223 0.086 0.000 2.360 192 L HA 0.507 4.847 4.340 0.000 0.000 0.271 192 L C 0.390 177.281 176.870 0.034 0.000 1.057 192 L CA -0.787 54.090 54.840 0.061 0.000 0.803 192 L CB 0.960 43.031 42.059 0.021 0.000 1.207 192 L HN 0.556 nan 8.230 nan 0.000 0.445 193 N N 1.020 119.724 118.700 0.006 0.000 2.452 193 N HA -0.000 4.740 4.740 0.000 0.000 0.266 193 N C 0.369 175.860 175.510 -0.032 0.000 1.209 193 N CA 0.132 53.166 53.050 -0.027 0.000 0.929 193 N CB 1.082 39.507 38.487 -0.102 0.000 1.063 193 N HN 0.623 nan 8.380 nan 0.000 0.472 194 S N -0.357 115.333 115.700 -0.016 0.000 2.663 194 S HA 0.149 4.619 4.470 0.000 0.000 0.243 194 S C 1.445 176.035 174.600 -0.017 0.000 1.009 194 S CA -0.566 57.624 58.200 -0.017 0.000 0.988 194 S CB 0.449 63.646 63.200 -0.006 0.000 0.896 194 S HN 0.298 nan 8.310 nan 0.000 0.502 195 S N 2.478 118.166 115.700 -0.021 0.000 2.404 195 S HA 0.008 4.478 4.470 0.000 0.000 0.216 195 S C 1.924 176.513 174.600 -0.019 0.000 1.039 195 S CA 1.717 59.908 58.200 -0.015 0.000 1.062 195 S CB -1.106 62.085 63.200 -0.014 0.000 1.046 195 S HN 0.774 nan 8.310 nan 0.000 0.415 196 G N 0.590 109.372 108.800 -0.030 0.000 2.959 196 G HA2 0.389 4.350 3.960 0.000 0.000 0.203 196 G HA3 0.389 4.350 3.960 0.000 0.000 0.203 196 G C 0.588 175.473 174.900 -0.025 0.000 1.176 196 G CA 0.507 45.591 45.100 -0.027 0.000 0.860 196 G HN 1.003 nan 8.290 nan 0.000 0.507 197 G N -0.783 108.004 108.800 -0.022 0.000 2.712 197 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 197 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 197 G C 0.366 175.249 174.900 -0.029 0.000 1.321 197 G CA -0.049 45.038 45.100 -0.022 0.000 0.813 197 G HN 0.239 nan 8.290 nan 0.000 0.599 198 E N -1.206 118.979 120.200 -0.026 0.000 2.204 198 E HA 0.059 4.409 4.350 0.000 0.000 0.194 198 E C 0.998 177.576 176.600 -0.036 0.000 0.989 198 E CA 1.220 57.602 56.400 -0.031 0.000 0.824 198 E CB 0.173 29.857 29.700 -0.027 0.000 0.756 198 E HN 0.361 nan 8.360 nan 0.000 0.477 199 V N 1.838 121.735 119.914 -0.030 0.000 2.448 199 V HA 0.206 4.326 4.120 0.000 0.000 0.295 199 V C -0.510 175.569 176.094 -0.026 0.000 1.025 199 V CA -0.822 61.463 62.300 -0.024 0.000 0.859 199 V CB 1.697 33.512 31.823 -0.014 0.000 0.988 199 V HN -0.056 nan 8.190 nan 0.000 0.431 200 K N 3.254 123.636 120.400 -0.029 0.000 2.185 200 K HA 0.787 5.107 4.320 0.000 0.000 0.269 200 K C 0.509 177.099 176.600 -0.015 0.000 0.987 200 K CA 0.737 57.006 56.287 -0.029 0.000 0.865 200 K CB 1.274 33.747 32.500 -0.045 0.000 1.090 200 K HN 1.132 nan 8.250 nan 0.000 0.450 201 G N 1.173 109.962 108.800 -0.019 0.000 2.660 201 G HA2 -0.012 3.948 3.960 0.000 0.000 0.215 201 G HA3 -0.012 3.948 3.960 0.000 0.000 0.215 201 G C -0.861 174.019 174.900 -0.035 0.000 1.345 201 G CA -0.392 44.694 45.100 -0.023 0.000 0.877 201 G HN 1.245 nan 8.290 nan 0.000 0.549 202 S N -2.060 113.601 115.700 -0.064 0.000 2.615 202 S HA 0.726 5.197 4.470 0.000 0.000 0.268 202 S C -2.452 171.997 174.600 -0.252 0.000 1.146 202 S CA -0.037 58.096 58.200 -0.111 0.000 0.818 202 S CB 1.783 64.917 63.200 -0.110 0.000 1.111 202 S HN 0.551 nan 8.310 nan 0.000 0.465 203 P HA -0.021 nan 4.420 nan 0.000 0.218 203 P C 0.827 177.775 177.300 -0.586 0.000 1.148 203 P CA 1.368 63.910 63.100 -0.930 0.000 0.822 203 P CB -0.021 31.257 31.700 -0.703 0.000 0.784 204 E N -0.819 119.185 120.200 -0.327 0.000 2.268 204 E HA -0.087 4.263 4.350 0.000 0.000 0.195 204 E C 1.537 178.008 176.600 -0.216 0.000 0.995 204 E CA 0.853 57.117 56.400 -0.226 0.000 0.836 204 E CB -0.735 28.874 29.700 -0.152 0.000 0.763 204 E HN 0.235 nan 8.360 nan 0.000 0.491 205 V N -2.051 117.728 119.914 -0.224 0.000 3.444 205 V HA 0.254 4.374 4.120 0.000 0.000 0.308 205 V C 0.687 176.594 176.094 -0.312 0.000 1.371 205 V CA -0.105 62.055 62.300 -0.233 0.000 1.141 205 V CB -0.765 30.964 31.823 -0.157 0.000 1.037 205 V HN 0.285 nan 8.190 nan 0.000 0.433 206 L N -1.641 119.418 121.223 -0.274 0.000 4.696 206 L HA -0.159 4.181 4.340 0.000 0.000 0.425 206 L C -0.233 176.742 176.870 0.175 0.000 1.115 206 L CA 0.808 55.574 54.840 -0.124 0.000 0.996 206 L CB -1.455 40.450 42.059 -0.257 0.000 2.077 206 L HN 0.542 nan 8.230 nan 0.000 0.792 207 L N 0.113 121.408 121.223 0.120 0.000 2.565 207 L HA 0.579 4.919 4.340 0.000 0.000 0.261 207 L C -0.819 176.128 176.870 0.129 0.000 0.932 207 L CA 0.016 54.976 54.840 0.200 0.000 0.878 207 L CB 1.990 44.180 42.059 0.218 0.000 1.333 207 L HN 0.081 nan 8.230 nan 0.000 0.409 208 E N 3.779 124.072 120.200 0.155 0.000 2.248 208 E HA 0.655 5.005 4.350 0.000 0.000 0.267 208 E C -1.448 175.188 176.600 0.059 0.000 0.877 208 E CA -0.718 55.739 56.400 0.095 0.000 0.759 208 E CB 2.282 32.061 29.700 0.131 0.000 1.182 208 E HN 0.563 nan 8.360 nan 0.000 0.418 209 Q N 0.940 120.756 119.800 0.025 0.000 2.421 209 Q HA 0.610 4.951 4.340 0.000 0.000 0.280 209 Q C -1.178 174.818 176.000 -0.008 0.000 1.085 209 Q CA -0.861 54.948 55.803 0.010 0.000 0.807 209 Q CB 2.550 31.279 28.738 -0.014 0.000 1.405 209 Q HN 0.631 nan 8.270 nan 0.000 0.419 210 S N -0.267 115.447 115.700 0.024 0.000 2.638 210 S HA 0.884 5.354 4.470 0.000 0.000 0.274 210 S C -0.994 173.654 174.600 0.080 0.000 1.157 210 S CA -0.642 57.572 58.200 0.022 0.000 0.826 210 S CB 1.906 65.120 63.200 0.023 0.000 1.139 210 S HN 0.694 nan 8.310 nan 0.000 0.474 211 S N -0.046 115.666 115.700 0.020 0.000 2.570 211 S HA 0.741 5.211 4.470 0.000 0.000 0.270 211 S C -0.021 174.644 174.600 0.109 0.000 1.149 211 S CA -0.352 57.854 58.200 0.010 0.000 0.837 211 S CB 0.713 63.603 63.200 -0.516 0.000 1.124 211 S HN 1.501 nan 8.310 nan 0.000 0.465 215 D N 0.793 121.243 120.400 0.083 0.000 2.380 215 D HA 0.403 5.043 4.640 0.000 0.000 0.254 215 D C -0.046 176.274 176.300 0.032 0.000 1.288 215 D CA 0.363 54.385 54.000 0.037 0.000 1.008 215 D CB 0.463 41.246 40.800 -0.028 0.000 1.099 215 D HN 0.483 nan 8.370 nan 0.000 0.537 216 K N -0.212 120.190 120.400 0.004 0.000 2.375 216 K HA 0.580 4.901 4.320 0.000 0.000 0.249 216 K C -0.823 175.753 176.600 -0.039 0.000 0.942 216 K CA -0.870 55.417 56.287 0.000 0.000 0.806 216 K CB 2.483 34.988 32.500 0.007 0.000 1.227 216 K HN 0.260 nan 8.250 nan 0.000 0.430 217 V N -1.751 118.130 119.914 -0.054 0.000 3.130 217 V HA 0.563 4.683 4.120 0.000 0.000 0.310 217 V C -0.702 175.329 176.094 -0.105 0.000 1.158 217 V CA -1.063 61.180 62.300 -0.094 0.000 1.029 217 V CB 1.837 33.580 31.823 -0.133 0.000 1.057 217 V HN 0.407 nan 8.190 nan 0.000 0.436 218 V N 2.254 122.095 119.914 -0.122 0.000 2.432 218 V HA 0.483 4.603 4.120 0.000 0.000 0.275 218 V C 0.089 176.055 176.094 -0.213 0.000 1.043 218 V CA -0.327 61.893 62.300 -0.133 0.000 0.925 218 V CB 1.310 33.071 31.823 -0.104 0.000 0.985 218 V HN 0.730 nan 8.190 nan 0.000 0.466 219 V N 4.718 124.459 119.914 -0.288 0.000 2.435 219 V HA 0.319 4.439 4.120 0.000 0.000 0.290 219 V C 0.163 175.948 176.094 -0.516 0.000 1.030 219 V CA -0.742 61.255 62.300 -0.506 0.000 0.881 219 V CB 1.730 33.081 31.823 -0.788 0.000 0.983 219 V HN 0.965 nan 8.190 nan 0.000 0.445 220 N N 5.066 123.495 118.700 -0.451 0.000 2.868 220 N HA 0.388 5.129 4.740 0.000 0.000 0.252 220 N C -0.696 174.640 175.510 -0.290 0.000 1.130 220 N CA -0.299 52.581 53.050 -0.283 0.000 1.026 220 N CB 0.150 38.523 38.487 -0.189 0.000 1.335 220 N HN 0.464 nan 8.380 nan 0.000 0.516 221 F N 0.172 120.072 119.950 -0.083 0.000 2.485 221 F HA 0.035 4.562 4.527 0.000 0.000 0.327 221 F C 2.437 178.221 175.800 -0.027 0.000 1.203 221 F CA -0.402 57.568 58.000 -0.051 0.000 1.295 221 F CB 0.410 39.378 39.000 -0.054 0.000 1.191 221 F HN 0.348 nan 8.300 nan 0.000 0.588 222 T N -2.506 112.174 114.554 0.209 0.000 2.759 222 T HA -0.203 4.148 4.350 0.000 0.000 0.269 222 T C 0.684 175.440 174.700 0.093 0.000 1.042 222 T CA 1.542 63.711 62.100 0.115 0.000 1.140 222 T CB -0.425 68.507 68.868 0.106 0.000 0.864 222 T HN 0.617 nan 8.240 nan 0.000 0.455 223 D N 0.340 120.806 120.400 0.111 0.000 2.593 223 D HA 0.482 5.123 4.640 0.000 0.000 0.241 223 D C 0.570 176.912 176.300 0.070 0.000 1.257 223 D CA -0.370 53.670 54.000 0.067 0.000 0.828 223 D CB 0.141 40.965 40.800 0.040 0.000 1.049 223 D HN 0.691 nan 8.370 nan 0.000 0.490 224 G N -0.426 108.441 108.800 0.112 0.000 2.377 224 G HA2 0.299 4.259 3.960 0.000 0.000 0.297 224 G HA3 0.299 4.259 3.960 0.000 0.000 0.297 224 G C -2.206 172.775 174.900 0.136 0.000 1.547 224 G CA -0.931 44.231 45.100 0.104 0.000 0.833 224 G HN -0.047 nan 8.290 nan 0.000 0.583 225 D N 0.809 121.254 120.400 0.075 0.000 2.441 225 D HA 0.454 5.095 4.640 0.000 0.000 0.231 225 D C -0.333 175.996 176.300 0.048 0.000 1.073 225 D CA -0.105 53.913 54.000 0.029 0.000 0.850 225 D CB 2.245 43.038 40.800 -0.012 0.000 1.062 225 D HN 0.209 nan 8.370 nan 0.000 0.524 226 V N 1.968 121.927 119.914 0.075 0.000 2.495 226 V HA 0.193 4.313 4.120 0.000 0.000 0.298 226 V C 0.371 176.471 176.094 0.011 0.000 1.031 226 V CA -0.887 61.465 62.300 0.087 0.000 0.871 226 V CB 2.319 34.274 31.823 0.220 0.000 0.988 226 V HN 0.393 nan 8.190 nan 0.000 0.432 227 E N 4.660 124.867 120.200 0.011 0.000 2.223 227 E HA 0.540 4.890 4.350 0.000 0.000 0.282 227 E C -0.692 175.921 176.600 0.021 0.000 1.046 227 E CA -0.252 56.145 56.400 -0.003 0.000 0.857 227 E CB 0.831 30.533 29.700 0.002 0.000 1.055 227 E HN 0.705 nan 8.360 nan 0.000 0.409 228 I N 1.095 121.668 120.570 0.005 0.000 3.042 228 I HA 0.639 4.810 4.170 0.000 0.000 0.310 228 I C -2.695 173.460 176.117 0.063 0.000 1.117 228 I CA -3.297 58.036 61.300 0.055 0.000 1.003 228 I CB 2.174 40.209 38.000 0.057 0.000 1.228 228 I HN 0.268 nan 8.210 nan 0.000 0.443 229 P HA 0.131 nan 4.420 nan 0.000 0.268 229 P C -0.243 177.154 177.300 0.161 0.000 1.204 229 P CA -0.051 63.132 63.100 0.138 0.000 0.768 229 P CB 0.985 32.795 31.700 0.183 0.000 0.842 230 S N 1.920 117.698 115.700 0.130 0.000 2.755 230 S HA 0.251 4.721 4.470 0.000 0.000 0.165 230 S C 0.223 174.997 174.600 0.289 0.000 0.723 230 S CA 0.192 58.482 58.200 0.149 0.000 0.867 230 S CB -0.240 62.962 63.200 0.003 0.000 0.740 230 S HN 0.498 nan 8.310 nan 0.000 0.568 231 C N 2.041 121.411 119.300 0.117 0.000 2.802 231 C HA 0.835 5.296 4.460 0.000 0.000 0.307 231 C C -0.475 174.524 174.990 0.015 0.000 1.222 231 C CA -1.368 57.656 59.018 0.010 0.000 1.580 231 C CB 0.917 28.705 27.740 0.080 0.000 2.119 231 C HN 0.685 nan 8.230 nan 0.000 0.479 232 F N 0.096 120.129 119.950 0.138 0.000 2.380 232 F HA 0.735 5.264 4.527 0.003 0.000 0.319 232 F C -0.681 175.279 175.800 0.268 0.000 1.113 232 F CA -1.277 56.801 58.000 0.132 0.000 1.056 232 F CB 0.254 39.287 39.000 0.056 0.000 1.289 232 F HN 0.542 nan 8.300 nan 0.000 0.515 233 Y N 1.200 121.726 120.300 0.378 0.000 2.341 233 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 233 Y C -0.471 175.387 175.900 -0.069 0.000 1.014 233 Y CA -1.706 56.519 58.100 0.207 0.000 1.111 233 Y CB 1.103 39.620 38.460 0.095 0.000 1.194 233 Y HN 0.885 nan 8.280 nan 0.000 0.462 234 E N 3.832 123.797 120.200 -0.392 0.000 2.281 234 E HA 0.616 4.966 4.350 0.000 0.000 0.262 234 E C -1.925 173.947 176.600 -1.214 0.000 0.933 234 E CA -0.699 55.358 56.400 -0.571 0.000 0.809 234 E CB 1.361 30.943 29.700 -0.197 0.000 1.242 234 E HN 0.469 nan 8.360 nan 0.000 0.418 235 F N 0.760 120.591 119.950 -0.198 0.000 2.561 235 F HA 0.658 5.187 4.527 0.002 0.000 0.313 235 F C -0.323 175.401 175.800 -0.128 0.000 1.126 235 F CA -0.738 57.139 58.000 -0.206 0.000 0.918 235 F CB 2.257 41.121 39.000 -0.227 0.000 1.199 235 F HN 0.434 nan 8.300 nan 0.000 0.444 236 A N 3.144 125.976 122.820 0.020 0.000 2.398 236 A HA 0.828 5.148 4.320 0.000 0.000 0.301 236 A C -1.201 176.384 177.584 0.002 0.000 1.041 236 A CA -0.854 51.197 52.037 0.022 0.000 0.711 236 A CB 1.714 20.735 19.000 0.035 0.000 1.240 236 A HN 0.837 nan 8.150 nan 0.000 0.420 237 R N 2.087 122.591 120.500 0.008 0.000 2.387 237 R HA 0.573 4.913 4.340 0.000 0.000 0.314 237 R C -0.625 175.653 176.300 -0.037 0.000 0.958 237 R CA -0.452 55.614 56.100 -0.057 0.000 0.846 237 R CB 0.874 31.128 30.300 -0.077 0.000 1.147 237 R HN 0.840 nan 8.270 nan 0.000 0.447 238 R N 2.900 123.337 120.500 -0.105 0.000 2.540 238 R HA 0.339 4.680 4.340 0.000 0.000 0.287 238 R C -1.102 175.106 176.300 -0.153 0.000 0.980 238 R CA -0.596 55.498 56.100 -0.010 0.000 0.966 238 R CB 1.313 31.608 30.300 -0.008 0.000 1.106 238 R HN 0.467 nan 8.270 nan 0.000 0.480 239 Y N 0.855 121.185 120.300 0.050 0.000 2.549 239 Y HA 0.390 4.940 4.550 -0.000 0.000 0.339 239 Y C -1.891 174.038 175.900 0.048 0.000 1.053 239 Y CA -2.613 55.507 58.100 0.032 0.000 1.105 239 Y CB 1.103 39.567 38.460 0.006 0.000 1.258 239 Y HN 0.437 nan 8.280 nan 0.000 0.478 243 N N 0.906 119.627 118.700 0.035 0.000 2.461 243 N HA 0.327 5.068 4.740 0.000 0.000 0.188 243 N C 1.262 176.793 175.510 0.034 0.000 1.134 243 N CA 1.739 54.808 53.050 0.032 0.000 0.878 243 N CB 0.275 38.782 38.487 0.033 0.000 0.972 243 N HN 1.599 nan 8.380 nan 0.000 0.456 244 G N -0.673 108.152 108.800 0.040 0.000 2.234 244 G HA2 -0.299 3.662 3.960 0.000 0.000 0.235 244 G HA3 -0.299 3.662 3.960 0.000 0.000 0.235 244 G C -0.198 174.729 174.900 0.045 0.000 0.997 244 G CA 0.156 45.279 45.100 0.040 0.000 0.623 244 G HN 0.515 nan 8.290 nan 0.000 0.514 245 Q N 0.299 120.129 119.800 0.050 0.000 2.354 245 Q HA 0.647 4.988 4.340 0.000 0.000 0.244 245 Q C 0.775 176.817 176.000 0.070 0.000 0.969 245 Q CA -0.408 55.427 55.803 0.053 0.000 0.885 245 Q CB 1.104 29.873 28.738 0.053 0.000 1.241 245 Q HN 0.434 nan 8.270 nan 0.000 0.461 246 L N 2.141 123.399 121.223 0.059 0.000 2.456 246 L HA 0.048 4.389 4.340 0.000 0.000 0.272 246 L C -0.042 176.889 176.870 0.102 0.000 1.189 246 L CA -0.358 54.525 54.840 0.072 0.000 0.846 246 L CB -0.063 42.011 42.059 0.026 0.000 1.111 246 L HN 0.619 nan 8.230 nan 0.000 0.475 247 Y N 2.203 122.509 120.300 0.010 0.000 2.721 247 Y HA -0.071 4.479 4.550 0.000 0.000 0.329 247 Y C 1.307 177.166 175.900 -0.069 0.000 1.211 247 Y CA 0.044 58.141 58.100 -0.006 0.000 1.512 247 Y CB 0.703 39.166 38.460 0.004 0.000 1.249 247 Y HN 0.675 nan 8.280 nan 0.000 0.549 248 T N 1.962 116.183 114.554 -0.556 0.000 3.092 248 T HA 0.378 4.728 4.350 0.000 0.000 0.258 248 T C 0.834 174.951 174.700 -0.972 0.000 1.031 248 T CA 0.064 61.808 62.100 -0.593 0.000 0.925 248 T CB -0.347 68.410 68.868 -0.185 0.000 1.036 248 T HN 0.752 nan 8.240 nan 0.000 0.544 249 G N 0.230 108.150 108.800 -1.467 0.000 2.621 249 G HA2 0.507 4.467 3.960 0.000 0.000 0.271 249 G HA3 0.507 4.467 3.960 0.000 0.000 0.271 249 G C -0.396 173.937 174.900 -0.945 0.000 1.236 249 G CA -0.729 43.850 45.100 -0.868 0.000 0.958 249 G HN 0.283 nan 8.290 nan 0.000 0.512 250 F N -1.066 118.687 119.950 -0.329 0.000 2.746 250 F HA 0.417 4.945 4.527 0.000 0.000 0.320 250 F C 1.098 176.773 175.800 -0.209 0.000 1.097 250 F CA 0.197 57.943 58.000 -0.423 0.000 1.195 250 F CB 0.378 38.863 39.000 -0.859 0.000 1.056 250 F HN 0.458 nan 8.300 nan 0.000 0.562 251 V N -0.158 119.830 119.914 0.123 0.000 3.155 251 V HA 0.838 4.959 4.120 0.000 0.000 0.313 251 V C 0.208 176.416 176.094 0.189 0.000 1.162 251 V CA -1.436 60.950 62.300 0.143 0.000 1.048 251 V CB 0.980 32.940 31.823 0.228 0.000 1.092 251 V HN -0.065 nan 8.190 nan 0.000 0.447 252 A N 1.536 124.421 122.820 0.109 0.000 2.580 252 A HA 0.574 4.894 4.320 0.000 0.000 0.244 252 A C 0.947 178.541 177.584 0.018 0.000 1.045 252 A CA 0.672 52.733 52.037 0.041 0.000 0.761 252 A CB -0.811 18.192 19.000 0.005 0.000 0.962 252 A HN 2.630 nan 8.150 nan 0.000 0.512 253 A N 0.000 122.698 122.820 -0.204 0.000 2.254 253 A HA 0.000 4.320 4.320 0.000 0.000 0.244 253 A CA 0.000 51.841 52.037 -0.326 0.000 0.836 253 A CB 0.000 18.448 19.000 -0.921 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486