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 3gw9_1_C DATA FIRST_RESID 29 DATA SEQUENCE GKLPPVYPVT VPILGHIIQF GKSPLGFMQE CKRQLKSGIF TINIVGKRVT DATA SEQUENCE IVGDPHEHSR FFLPRNEVLS PREVYSFMVP VFGEGVAYAA PYPRMREQLN DATA SEQUENCE FLAEELTIAK FQNFVPAIQH EVRKFMAANW DKDEGEINLL EDCSTMIINT DATA SEQUENCE ACQCLFGEDL RKRLDARRFA QLLAKMESSL IPAAVFLPIL LKLPLPQSAR DATA SEQUENCE CHEARTELQK ILSEIIIARK EEEVNKDSST SDLLSGLLSA VYRDGTPMSL DATA SEQUENCE HEVCGMIVAA MFAGQHTSSI TTTWSMLHLM HPANVKHLEA LRKEIEEFPA DATA SEQUENCE QLNYNNVMDE MPFAERCARE SIRRDPPLLM LMRKVMADVK VGSYVVPKGD DATA SEQUENCE IIACSPLLSH HDEEAFPEPR RWDPERDEKV EGAFIGFGAG VHKCIGQKFG DATA SEQUENCE LLQVKTILAT AFRSYDFQLL RDEVPDPDYH TMVVGPTASQ CRVKYIRRK 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 29 G C 0.000 174.939 174.900 0.064 0.000 0.946 29 G CA 0.000 45.126 45.100 0.044 0.000 0.502 30 K N 0.588 121.043 120.400 0.091 0.000 2.185 30 K HA 0.529 4.848 4.320 -0.003 0.000 0.269 30 K C 0.063 176.803 176.600 0.234 0.000 0.987 30 K CA -0.549 55.823 56.287 0.142 0.000 0.865 30 K CB 1.292 33.876 32.500 0.140 0.000 1.090 30 K HN 0.418 nan 8.250 nan 0.000 0.450 31 L N 5.310 126.629 121.223 0.160 0.000 2.426 31 L HA 0.170 4.508 4.340 -0.003 0.000 0.271 31 L C -1.857 175.020 176.870 0.012 0.000 1.169 31 L CA -1.749 53.147 54.840 0.094 0.000 0.836 31 L CB 0.222 42.307 42.059 0.043 0.000 1.112 31 L HN 0.383 nan 8.230 nan 0.000 0.465 32 P HA 0.013 nan 4.420 nan 0.000 0.269 32 P C -2.434 174.676 177.300 -0.317 0.000 1.211 32 P CA -0.794 61.863 63.100 -0.737 0.000 0.781 32 P CB -0.371 31.038 31.700 -0.485 0.000 0.877 33 P HA -0.027 nan 4.420 nan 0.000 0.265 33 P C -0.690 176.624 177.300 0.023 0.000 1.193 33 P CA 0.492 63.561 63.100 -0.051 0.000 0.765 33 P CB 0.202 31.899 31.700 -0.004 0.000 0.823 34 V N 4.909 124.852 119.914 0.048 0.000 2.370 34 V HA 0.110 4.228 4.120 -0.003 0.000 0.279 34 V C 0.140 176.310 176.094 0.126 0.000 1.029 34 V CA -0.676 61.684 62.300 0.099 0.000 0.870 34 V CB 0.295 32.160 31.823 0.070 0.000 0.984 34 V HN 0.419 nan 8.190 nan 0.000 0.451 35 Y N 8.125 128.464 120.300 0.065 0.000 2.526 35 Y HA 0.274 4.822 4.550 -0.003 0.000 0.330 35 Y C -1.967 174.024 175.900 0.152 0.000 1.156 35 Y CA -2.019 56.089 58.100 0.014 0.000 1.419 35 Y CB 0.813 39.189 38.460 -0.140 0.000 1.250 35 Y HN 0.502 nan 8.280 nan 0.000 0.540 36 P HA -0.007 nan 4.420 nan 0.000 0.264 36 P C -1.048 176.299 177.300 0.077 0.000 1.193 36 P CA 0.082 63.092 63.100 -0.150 0.000 0.763 36 P CB 0.487 32.028 31.700 -0.266 0.000 0.810 37 V N 3.975 123.920 119.914 0.052 0.000 2.405 37 V HA 0.071 4.189 4.120 -0.003 0.000 0.264 37 V C 1.507 177.570 176.094 -0.051 0.000 1.048 37 V CA 0.680 62.937 62.300 -0.071 0.000 0.966 37 V CB 0.159 31.911 31.823 -0.120 0.000 1.015 37 V HN 0.744 nan 8.190 nan 0.000 0.477 38 T N 1.464 116.001 114.554 -0.028 0.000 2.990 38 T HA 0.197 4.545 4.350 -0.003 0.000 0.250 38 T C 0.241 174.922 174.700 -0.032 0.000 1.041 38 T CA -0.037 62.051 62.100 -0.019 0.000 1.010 38 T CB 0.434 69.307 68.868 0.008 0.000 1.003 38 T HN 0.273 nan 8.240 nan 0.000 0.499 39 V N 3.416 123.296 119.914 -0.057 0.000 2.357 39 V HA 0.423 4.541 4.120 -0.003 0.000 0.281 39 V C -2.729 173.307 176.094 -0.097 0.000 1.015 39 V CA -2.233 60.031 62.300 -0.061 0.000 0.827 39 V CB 1.304 33.101 31.823 -0.045 0.000 1.018 39 V HN 0.141 nan 8.190 nan 0.000 0.432 40 P HA 0.281 nan 4.420 nan 0.000 0.264 40 P C 1.052 178.298 177.300 -0.090 0.000 1.183 40 P CA 0.563 63.611 63.100 -0.087 0.000 0.763 40 P CB 0.482 32.148 31.700 -0.057 0.000 0.807 41 I N -0.375 120.132 120.570 -0.105 0.000 4.300 41 I HA -0.387 3.781 4.170 -0.003 0.000 0.079 41 I C 1.291 177.341 176.117 -0.112 0.000 0.562 41 I CA 1.397 62.641 61.300 -0.094 0.000 1.126 41 I CB -1.237 36.726 38.000 -0.062 0.000 1.002 41 I HN 0.335 nan 8.210 nan 0.000 0.174 42 L N 0.277 121.437 121.223 -0.104 0.000 2.513 42 L HA 0.198 4.536 4.340 -0.003 0.000 0.222 42 L C 2.422 179.229 176.870 -0.105 0.000 1.096 42 L CA 0.911 55.694 54.840 -0.095 0.000 0.857 42 L CB -0.258 41.761 42.059 -0.067 0.000 1.026 42 L HN 0.496 nan 8.230 nan 0.000 0.469 43 G N -0.203 108.521 108.800 -0.127 0.000 2.453 43 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.215 43 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.215 43 G C 1.292 176.173 174.900 -0.031 0.000 1.201 43 G CA 0.650 45.701 45.100 -0.081 0.000 0.784 43 G HN 0.297 nan 8.290 nan 0.000 0.545 44 H N -0.017 118.994 119.070 -0.099 0.000 2.357 44 H HA 0.059 4.613 4.556 -0.003 0.000 0.301 44 H C 2.453 177.544 175.328 -0.395 0.000 1.082 44 H CA 0.800 56.710 56.048 -0.229 0.000 1.342 44 H CB -0.588 29.209 29.762 0.057 0.000 1.389 44 H HN 0.339 nan 8.280 nan 0.000 0.511 45 I N 0.261 120.751 120.570 -0.133 0.000 2.226 45 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 45 I C 1.977 178.020 176.117 -0.123 0.000 1.100 45 I CA 1.108 62.302 61.300 -0.177 0.000 1.374 45 I CB -0.074 37.799 38.000 -0.212 0.000 1.057 45 I HN 0.100 nan 8.210 nan 0.000 0.413 46 I N 0.204 120.700 120.570 -0.123 0.000 2.252 46 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 46 I C 2.513 178.545 176.117 -0.141 0.000 1.102 46 I CA 1.136 62.381 61.300 -0.092 0.000 1.385 46 I CB -0.412 37.548 38.000 -0.067 0.000 1.064 46 I HN 0.309 nan 8.210 nan 0.000 0.414 47 Q N -0.040 119.603 119.800 -0.262 0.000 2.124 47 Q HA -0.239 4.099 4.340 -0.003 0.000 0.202 47 Q C 2.235 177.951 176.000 -0.473 0.000 0.977 47 Q CA 1.841 57.411 55.803 -0.388 0.000 0.850 47 Q CB -0.238 28.143 28.738 -0.595 0.000 0.901 47 Q HN 0.486 nan 8.270 nan 0.000 0.429 48 F N 0.792 120.316 119.950 -0.711 0.000 2.113 48 F HA -0.111 4.414 4.527 -0.003 0.000 0.297 48 F C 2.120 177.779 175.800 -0.234 0.000 1.103 48 F CA 1.600 59.345 58.000 -0.424 0.000 1.248 48 F CB -0.440 38.372 39.000 -0.314 0.000 0.999 48 F HN 0.039 nan 8.300 nan 0.000 0.475 49 G N 0.353 109.199 108.800 0.077 0.000 2.446 49 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.217 49 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.217 49 G C 1.681 176.540 174.900 -0.069 0.000 1.168 49 G CA 1.100 46.223 45.100 0.037 0.000 0.771 49 G HN 0.346 nan 8.290 nan 0.000 0.551 50 K N -0.471 119.881 120.400 -0.080 0.000 2.063 50 K HA 0.019 4.337 4.320 -0.003 0.000 0.208 50 K C 0.834 177.375 176.600 -0.099 0.000 1.048 50 K CA 1.185 57.435 56.287 -0.061 0.000 0.928 50 K CB -0.026 32.444 32.500 -0.050 0.000 0.713 50 K HN 0.225 nan 8.250 nan 0.000 0.442 51 S N -0.458 115.129 115.700 -0.188 0.000 2.423 51 S HA 0.255 4.723 4.470 -0.003 0.000 0.213 51 S C -2.512 171.811 174.600 -0.462 0.000 1.131 51 S CA -1.395 56.659 58.200 -0.242 0.000 1.155 51 S CB 0.921 64.042 63.200 -0.132 0.000 1.202 51 S HN -0.180 nan 8.310 nan 0.000 0.441 52 P HA -0.108 nan 4.420 nan 0.000 0.214 52 P C 1.518 178.335 177.300 -0.804 0.000 1.163 52 P CA 0.586 62.858 63.100 -1.379 0.000 0.889 52 P CB 0.182 30.980 31.700 -1.504 0.000 0.790 53 L N -0.442 120.414 121.223 -0.611 0.000 2.044 53 L HA 0.083 4.421 4.340 -0.003 0.000 0.205 53 L C 2.341 179.047 176.870 -0.274 0.000 1.075 53 L CA 2.302 56.902 54.840 -0.399 0.000 0.747 53 L CB -1.763 40.049 42.059 -0.411 0.000 0.903 53 L HN -0.043 nan 8.230 nan 0.000 0.435 54 G N -1.055 107.609 108.800 -0.228 0.000 2.440 54 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.218 54 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.218 54 G C 1.587 176.411 174.900 -0.127 0.000 1.154 54 G CA 0.994 46.008 45.100 -0.144 0.000 0.767 54 G HN 0.450 nan 8.290 nan 0.000 0.552 55 F N 1.109 120.888 119.950 -0.285 0.000 2.075 55 F HA 0.056 4.581 4.527 -0.003 0.000 0.297 55 F C 2.760 178.379 175.800 -0.301 0.000 1.113 55 F CA 1.615 59.448 58.000 -0.280 0.000 1.218 55 F CB -0.270 38.570 39.000 -0.267 0.000 0.984 55 F HN 0.066 nan 8.300 nan 0.000 0.472 56 M N -0.071 119.289 119.600 -0.400 0.000 2.117 56 M HA -0.258 4.220 4.480 -0.003 0.000 0.262 56 M C 2.244 178.317 176.300 -0.379 0.000 1.065 56 M CA 1.808 56.883 55.300 -0.374 0.000 1.114 56 M CB -0.598 31.968 32.600 -0.056 0.000 1.361 56 M HN 0.291 nan 8.290 nan 0.000 0.408 57 Q N -0.236 119.398 119.800 -0.278 0.000 2.124 57 Q HA -0.239 4.099 4.340 -0.003 0.000 0.202 57 Q C 1.904 177.725 176.000 -0.297 0.000 0.977 57 Q CA 1.663 57.334 55.803 -0.221 0.000 0.850 57 Q CB -0.188 28.467 28.738 -0.138 0.000 0.901 57 Q HN 0.454 nan 8.270 nan 0.000 0.429 58 E N 0.614 120.605 120.200 -0.348 0.000 2.051 58 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 58 E C 1.908 178.214 176.600 -0.490 0.000 0.991 58 E CA 1.697 57.901 56.400 -0.327 0.000 0.799 58 E CB -0.475 29.087 29.700 -0.229 0.000 0.748 58 E HN 0.307 nan 8.360 nan 0.000 0.449 59 C N 0.805 119.550 119.300 -0.925 0.000 2.393 59 C HA -0.152 4.306 4.460 -0.003 0.000 0.276 59 C C 2.640 177.038 174.990 -0.985 0.000 1.215 59 C CA 1.404 59.684 59.018 -1.230 0.000 1.743 59 C CB -1.033 25.597 27.740 -1.850 0.000 2.044 59 C HN 0.594 nan 8.230 nan 0.000 0.464 60 K N 0.690 120.513 120.400 -0.961 0.000 2.009 60 K HA -0.225 4.093 4.320 -0.003 0.000 0.210 60 K C 2.420 178.858 176.600 -0.271 0.000 1.049 60 K CA 1.704 57.672 56.287 -0.531 0.000 0.929 60 K CB -0.331 32.040 32.500 -0.215 0.000 0.714 60 K HN 0.419 nan 8.250 nan 0.000 0.440 61 R N 0.372 120.737 120.500 -0.225 0.000 2.070 61 R HA -0.227 4.111 4.340 -0.003 0.000 0.233 61 R C 2.510 178.747 176.300 -0.106 0.000 1.137 61 R CA 2.208 58.233 56.100 -0.126 0.000 0.945 61 R CB -0.297 29.940 30.300 -0.105 0.000 0.845 61 R HN 0.283 nan 8.270 nan 0.000 0.430 62 Q N 0.623 120.352 119.800 -0.119 0.000 2.119 62 Q HA -0.068 4.270 4.340 -0.003 0.000 0.201 62 Q C 1.755 177.728 176.000 -0.045 0.000 0.972 62 Q CA 1.565 57.340 55.803 -0.046 0.000 0.847 62 Q CB -0.103 28.654 28.738 0.031 0.000 0.903 62 Q HN 0.493 nan 8.270 nan 0.000 0.433 63 L N 0.415 121.586 121.223 -0.086 0.000 2.591 63 L HA 0.132 4.470 4.340 -0.003 0.000 0.228 63 L C 0.042 176.897 176.870 -0.024 0.000 1.133 63 L CA 0.099 54.908 54.840 -0.053 0.000 0.880 63 L CB -0.198 41.817 42.059 -0.074 0.000 1.033 63 L HN 0.191 nan 8.230 nan 0.000 0.450 64 K N 0.658 121.038 120.400 -0.034 0.000 3.156 64 K HA -0.200 4.118 4.320 -0.003 0.000 0.266 64 K C 0.050 176.676 176.600 0.044 0.000 0.966 64 K CA 0.550 56.839 56.287 0.002 0.000 0.719 64 K CB -1.532 30.977 32.500 0.015 0.000 1.333 64 K HN 0.283 nan 8.250 nan 0.000 0.468 65 S N -1.749 113.979 115.700 0.047 0.000 2.592 65 S HA 0.472 4.940 4.470 -0.003 0.000 0.275 65 S C 0.916 175.631 174.600 0.193 0.000 1.169 65 S CA -0.105 58.176 58.200 0.135 0.000 0.958 65 S CB 1.717 65.017 63.200 0.166 0.000 1.095 65 S HN 0.335 nan 8.310 nan 0.000 0.471 66 G N 3.073 111.998 108.800 0.209 0.000 2.534 66 G HA2 0.167 4.126 3.960 -0.003 0.000 0.217 66 G HA3 0.167 4.126 3.960 -0.003 0.000 0.217 66 G C 0.286 175.348 174.900 0.270 0.000 1.128 66 G CA 0.414 45.668 45.100 0.256 0.000 0.784 66 G HN 0.647 nan 8.290 nan 0.000 0.542 67 I N 1.163 121.862 120.570 0.215 0.000 2.321 67 I HA 0.523 4.691 4.170 -0.003 0.000 0.291 67 I C -0.629 175.505 176.117 0.028 0.000 0.998 67 I CA -0.930 60.391 61.300 0.035 0.000 1.227 67 I CB 1.144 39.197 38.000 0.088 0.000 1.368 67 I HN 0.154 nan 8.210 nan 0.000 0.466 68 F N 2.236 122.105 119.950 -0.135 0.000 2.713 68 F HA 0.689 5.214 4.527 -0.003 0.000 0.311 68 F C -1.067 174.671 175.800 -0.103 0.000 1.141 68 F CA -0.848 57.064 58.000 -0.147 0.000 0.939 68 F CB 1.357 40.286 39.000 -0.118 0.000 1.325 68 F HN 0.068 nan 8.300 nan 0.000 0.453 69 T N 3.367 117.998 114.554 0.128 0.000 2.812 69 T HA 0.676 5.024 4.350 -0.003 0.000 0.282 69 T C -0.126 174.695 174.700 0.202 0.000 0.990 69 T CA -0.518 61.619 62.100 0.062 0.000 0.960 69 T CB 1.076 69.967 68.868 0.039 0.000 0.948 69 T HN 0.766 nan 8.240 nan 0.000 0.438 70 I N 0.652 121.324 120.570 0.169 0.000 3.205 70 I HA 0.733 4.901 4.170 -0.003 0.000 0.310 70 I C -0.270 176.017 176.117 0.284 0.000 1.089 70 I CA -1.038 60.430 61.300 0.280 0.000 1.023 70 I CB 1.506 39.649 38.000 0.239 0.000 1.269 70 I HN 0.362 nan 8.210 nan 0.000 0.512 71 N N 2.683 121.654 118.700 0.452 0.000 2.577 71 N HA 0.344 5.082 4.740 -0.003 0.000 0.275 71 N C -1.681 173.845 175.510 0.026 0.000 1.091 71 N CA -0.387 52.764 53.050 0.168 0.000 0.843 71 N CB 1.483 40.024 38.487 0.090 0.000 1.295 71 N HN 0.519 nan 8.380 nan 0.000 0.530 72 I N 3.893 124.392 120.570 -0.119 0.000 2.330 72 I HA 0.212 4.380 4.170 -0.003 0.000 0.286 72 I C 0.969 176.918 176.117 -0.280 0.000 1.025 72 I CA -0.547 60.541 61.300 -0.353 0.000 1.197 72 I CB 0.866 38.331 38.000 -0.892 0.000 1.358 72 I HN 0.297 nan 8.210 nan 0.000 0.467 73 V N 6.276 126.074 119.914 -0.193 0.000 5.325 73 V HA -0.290 3.828 4.120 -0.003 0.000 0.291 73 V C 1.491 177.559 176.094 -0.044 0.000 0.541 73 V CA 1.215 63.455 62.300 -0.099 0.000 0.687 73 V CB -2.297 29.492 31.823 -0.056 0.000 0.491 73 V HN 1.255 nan 8.190 nan 0.000 1.145 74 G N -1.314 107.455 108.800 -0.051 0.000 2.199 74 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.254 74 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.254 74 G C -0.070 174.836 174.900 0.010 0.000 0.982 74 G CA 0.430 45.519 45.100 -0.019 0.000 0.632 74 G HN 0.778 nan 8.290 nan 0.000 0.529 75 K N 0.807 121.222 120.400 0.026 0.000 2.206 75 K HA 0.649 4.967 4.320 -0.003 0.000 0.264 75 K C 0.506 177.144 176.600 0.063 0.000 0.967 75 K CA -0.602 55.729 56.287 0.072 0.000 0.844 75 K CB 0.974 33.578 32.500 0.174 0.000 1.099 75 K HN 0.288 nan 8.250 nan 0.000 0.441 76 R N 1.401 121.938 120.500 0.062 0.000 2.401 76 R HA 0.232 4.570 4.340 -0.003 0.000 0.299 76 R C -0.631 175.706 176.300 0.062 0.000 1.064 76 R CA -0.214 55.922 56.100 0.059 0.000 1.000 76 R CB 0.437 30.764 30.300 0.045 0.000 0.973 76 R HN 0.214 nan 8.270 nan 0.000 0.438 77 V N 3.156 123.098 119.914 0.047 0.000 2.407 77 V HA 0.187 4.305 4.120 -0.003 0.000 0.291 77 V C -0.102 175.965 176.094 -0.045 0.000 1.018 77 V CA -0.708 61.606 62.300 0.023 0.000 0.842 77 V CB 1.999 33.836 31.823 0.023 0.000 0.996 77 V HN 0.745 nan 8.190 nan 0.000 0.426 78 T N 6.617 121.129 114.554 -0.071 0.000 2.733 78 T HA 0.566 4.914 4.350 -0.003 0.000 0.294 78 T C -0.007 174.548 174.700 -0.241 0.000 0.956 78 T CA -0.011 61.999 62.100 -0.149 0.000 0.987 78 T CB 0.386 69.199 68.868 -0.092 0.000 0.920 78 T HN 0.385 nan 8.240 nan 0.000 0.470 79 I N 3.525 123.806 120.570 -0.482 0.000 2.315 79 I HA 0.235 4.403 4.170 -0.003 0.000 0.291 79 I C 0.117 175.953 176.117 -0.469 0.000 1.006 79 I CA -0.822 60.144 61.300 -0.557 0.000 1.265 79 I CB 1.441 38.936 38.000 -0.842 0.000 1.387 79 I HN 0.271 nan 8.210 nan 0.000 0.475 80 V N 6.596 126.346 119.914 -0.274 0.000 2.276 80 V HA 0.161 4.279 4.120 -0.003 0.000 0.249 80 V C 1.212 177.263 176.094 -0.071 0.000 1.160 80 V CA 0.034 62.263 62.300 -0.119 0.000 1.042 80 V CB 0.390 32.190 31.823 -0.039 0.000 1.224 80 V HN 1.033 nan 8.190 nan 0.000 0.496 81 G N 2.318 111.081 108.800 -0.061 0.000 3.337 81 G HA2 0.049 4.007 3.960 -0.003 0.000 0.246 81 G HA3 0.049 4.007 3.960 -0.003 0.000 0.246 81 G C 0.207 175.170 174.900 0.104 0.000 1.131 81 G CA -0.111 45.017 45.100 0.046 0.000 0.773 81 G HN 0.593 nan 8.290 nan 0.000 0.544 82 D N 0.578 121.027 120.400 0.082 0.000 2.392 82 D HA 0.309 4.947 4.640 -0.003 0.000 0.228 82 D C -1.480 174.764 176.300 -0.095 0.000 1.074 82 D CA -2.378 51.657 54.000 0.060 0.000 0.838 82 D CB 2.369 43.238 40.800 0.115 0.000 1.067 82 D HN -0.084 nan 8.370 nan 0.000 0.511 83 P HA -0.151 nan 4.420 nan 0.000 0.219 83 P C 1.038 177.984 177.300 -0.589 0.000 1.146 83 P CA 1.039 63.670 63.100 -0.783 0.000 0.808 83 P CB 0.090 31.513 31.700 -0.461 0.000 0.779 84 H N -0.448 118.513 119.070 -0.181 0.000 2.491 84 H HA 0.001 4.555 4.556 -0.003 0.000 0.290 84 H C 1.015 176.331 175.328 -0.020 0.000 1.050 84 H CA 0.961 56.963 56.048 -0.076 0.000 1.309 84 H CB 0.011 29.752 29.762 -0.035 0.000 1.392 84 H HN 0.243 nan 8.280 nan 0.000 0.554 85 E N -0.130 120.121 120.200 0.086 0.000 2.451 85 E HA 0.029 4.377 4.350 -0.003 0.000 0.194 85 E C 1.222 177.958 176.600 0.228 0.000 1.027 85 E CA -0.102 56.382 56.400 0.140 0.000 0.914 85 E CB -0.058 29.723 29.700 0.135 0.000 1.054 85 E HN 0.672 nan 8.360 nan 0.000 0.461 86 H N 0.673 119.859 119.070 0.193 0.000 2.352 86 H HA -0.134 4.420 4.556 -0.003 0.000 0.299 86 H C 2.375 177.937 175.328 0.391 0.000 1.097 86 H CA 1.615 57.848 56.048 0.308 0.000 1.311 86 H CB 0.343 30.331 29.762 0.377 0.000 1.377 86 H HN 0.164 nan 8.280 nan 0.000 0.504 87 S N 0.965 116.918 115.700 0.422 0.000 2.420 87 S HA -0.178 4.290 4.470 -0.003 0.000 0.237 87 S C 1.946 176.694 174.600 0.247 0.000 1.023 87 S CA 0.887 59.282 58.200 0.325 0.000 0.991 87 S CB -0.083 63.244 63.200 0.212 0.000 0.792 87 S HN 0.273 nan 8.310 nan 0.000 0.488 88 R N 0.198 120.826 120.500 0.213 0.000 2.189 88 R HA 0.218 4.557 4.340 -0.003 0.000 0.223 88 R C 1.707 178.081 176.300 0.124 0.000 1.092 88 R CA 0.853 57.041 56.100 0.146 0.000 0.989 88 R CB -1.424 28.956 30.300 0.133 0.000 0.876 88 R HN 0.667 nan 8.270 nan 0.000 0.457 89 F N -0.692 119.240 119.950 -0.031 0.000 2.220 89 F HA 0.087 4.612 4.527 -0.003 0.000 0.290 89 F C 1.518 177.181 175.800 -0.228 0.000 1.080 89 F CA 0.836 58.709 58.000 -0.213 0.000 1.318 89 F CB -0.028 38.699 39.000 -0.456 0.000 1.063 89 F HN -0.149 nan 8.300 nan 0.000 0.498 90 F N -0.061 119.997 119.950 0.181 0.000 2.512 90 F HA 0.076 4.601 4.527 -0.003 0.000 0.296 90 F C 1.770 177.578 175.800 0.014 0.000 1.110 90 F CA 0.581 58.643 58.000 0.104 0.000 1.446 90 F CB -0.042 39.083 39.000 0.208 0.000 1.092 90 F HN -0.063 nan 8.300 nan 0.000 0.554 91 L N -0.893 120.427 121.223 0.162 0.000 2.408 91 L HA 0.150 4.488 4.340 -0.003 0.000 0.215 91 L C -1.564 175.315 176.870 0.014 0.000 1.081 91 L CA -0.337 54.558 54.840 0.091 0.000 0.840 91 L CB -1.321 40.799 42.059 0.103 0.000 1.002 91 L HN -0.124 nan 8.230 nan 0.000 0.468 92 P HA -0.013 nan 4.420 nan 0.000 0.265 92 P C -0.404 176.849 177.300 -0.078 0.000 1.193 92 P CA 0.021 63.089 63.100 -0.053 0.000 0.765 92 P CB 0.295 31.946 31.700 -0.082 0.000 0.823 93 R N 2.657 123.113 120.500 -0.073 0.000 2.861 93 R HA 0.103 4.441 4.340 -0.003 0.000 0.268 93 R C 0.833 177.036 176.300 -0.162 0.000 1.027 93 R CA -0.241 55.798 56.100 -0.101 0.000 1.163 93 R CB 0.007 30.259 30.300 -0.080 0.000 1.060 93 R HN 0.331 nan 8.270 nan 0.000 0.483 94 N N 1.108 119.659 118.700 -0.249 0.000 2.205 94 N HA -0.177 4.561 4.740 -0.003 0.000 0.186 94 N C 0.975 176.167 175.510 -0.531 0.000 1.015 94 N CA 1.625 54.381 53.050 -0.489 0.000 0.862 94 N CB -0.099 37.833 38.487 -0.926 0.000 0.986 94 N HN 0.589 nan 8.380 nan 0.000 0.429 95 E N -0.099 119.912 120.200 -0.315 0.000 2.347 95 E HA -0.019 4.329 4.350 -0.003 0.000 0.196 95 E C 1.815 178.384 176.600 -0.052 0.000 1.008 95 E CA 0.218 56.563 56.400 -0.093 0.000 0.852 95 E CB 0.214 29.924 29.700 0.016 0.000 0.783 95 E HN 0.148 nan 8.360 nan 0.000 0.505 96 V N -0.403 119.457 119.914 -0.089 0.000 2.627 96 V HA 0.104 4.222 4.120 -0.003 0.000 0.239 96 V C 0.727 176.772 176.094 -0.082 0.000 1.077 96 V CA 0.497 62.760 62.300 -0.061 0.000 1.103 96 V CB 0.137 31.927 31.823 -0.056 0.000 0.802 96 V HN 0.094 nan 8.190 nan 0.000 0.482 97 L N 1.285 122.429 121.223 -0.132 0.000 2.324 97 L HA 0.483 4.821 4.340 -0.003 0.000 0.274 97 L C -0.260 176.501 176.870 -0.183 0.000 1.012 97 L CA 0.130 54.868 54.840 -0.170 0.000 0.859 97 L CB 1.498 43.398 42.059 -0.265 0.000 1.224 97 L HN 0.133 nan 8.230 nan 0.000 0.429 98 S N 4.463 120.089 115.700 -0.123 0.000 2.480 98 S HA 0.482 4.951 4.470 -0.003 0.000 0.286 98 S C -1.564 173.006 174.600 -0.050 0.000 1.180 98 S CA -1.315 56.838 58.200 -0.079 0.000 1.075 98 S CB 1.286 64.522 63.200 0.061 0.000 0.996 98 S HN 0.424 nan 8.310 nan 0.000 0.487 99 P HA 0.105 nan 4.420 nan 0.000 0.251 99 P C 1.098 178.445 177.300 0.078 0.000 1.223 99 P CA -0.046 63.006 63.100 -0.082 0.000 0.796 99 P CB 0.201 31.683 31.700 -0.363 0.000 1.068 100 R N 1.525 122.150 120.500 0.208 0.000 2.070 100 R HA -0.118 4.220 4.340 -0.003 0.000 0.233 100 R C 2.026 178.421 176.300 0.157 0.000 1.137 100 R CA 1.705 57.954 56.100 0.249 0.000 0.945 100 R CB -0.345 30.104 30.300 0.249 0.000 0.845 100 R HN 0.092 nan 8.270 nan 0.000 0.430 101 E N -0.282 119.973 120.200 0.091 0.000 2.106 101 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 101 E C 1.971 178.572 176.600 0.002 0.000 0.984 101 E CA 1.252 57.676 56.400 0.040 0.000 0.806 101 E CB 0.069 29.775 29.700 0.010 0.000 0.750 101 E HN 0.152 nan 8.360 nan 0.000 0.458 102 V N 0.290 120.179 119.914 -0.042 0.000 2.626 102 V HA -0.218 3.900 4.120 -0.003 0.000 0.252 102 V C 1.144 177.165 176.094 -0.122 0.000 1.067 102 V CA 1.533 63.744 62.300 -0.148 0.000 1.081 102 V CB -0.326 31.369 31.823 -0.213 0.000 0.686 102 V HN 0.312 nan 8.190 nan 0.000 0.468 103 Y N -0.370 119.900 120.300 -0.050 0.000 2.468 103 Y HA 0.045 4.594 4.550 -0.003 0.000 0.268 103 Y C 2.369 178.200 175.900 -0.114 0.000 1.177 103 Y CA 0.449 58.492 58.100 -0.095 0.000 1.265 103 Y CB 0.151 38.550 38.460 -0.101 0.000 1.103 103 Y HN 0.345 nan 8.280 nan 0.000 0.522 104 S N -0.349 115.417 115.700 0.110 0.000 2.481 104 S HA -0.207 4.261 4.470 -0.003 0.000 0.231 104 S C 1.702 176.313 174.600 0.019 0.000 0.996 104 S CA 0.715 58.956 58.200 0.068 0.000 0.942 104 S CB -1.177 62.065 63.200 0.070 0.000 0.768 104 S HN 0.598 nan 8.310 nan 0.000 0.520 105 F N 0.888 120.797 119.950 -0.069 0.000 2.502 105 F HA 0.360 4.885 4.527 -0.003 0.000 0.298 105 F C 1.813 177.527 175.800 -0.143 0.000 1.111 105 F CA 0.262 58.203 58.000 -0.098 0.000 1.445 105 F CB -0.601 38.330 39.000 -0.116 0.000 1.081 105 F HN 0.100 nan 8.300 nan 0.000 0.558 106 M N 0.064 119.121 119.600 -0.905 0.000 2.428 106 M HA 0.062 4.540 4.480 -0.003 0.000 0.239 106 M C 1.725 177.620 176.300 -0.675 0.000 1.121 106 M CA -0.054 54.662 55.300 -0.974 0.000 1.019 106 M CB 0.158 31.893 32.600 -1.442 0.000 1.485 106 M HN 0.107 nan 8.290 nan 0.000 0.484 107 V N 1.645 121.386 119.914 -0.288 0.000 2.313 107 V HA -0.219 3.899 4.120 -0.003 0.000 0.253 107 V C -0.628 175.424 176.094 -0.070 0.000 1.070 107 V CA 2.121 64.365 62.300 -0.093 0.000 1.057 107 V CB -1.771 30.055 31.823 0.004 0.000 0.653 107 V HN 0.323 nan 8.190 nan 0.000 0.450 108 P HA -0.087 nan 4.420 nan 0.000 0.222 108 P C 1.646 178.921 177.300 -0.041 0.000 1.147 108 P CA 1.593 64.681 63.100 -0.020 0.000 0.790 108 P CB -0.073 31.623 31.700 -0.006 0.000 0.780 109 V N -6.116 113.695 119.914 -0.171 0.000 2.922 109 V HA 0.102 4.220 4.120 -0.003 0.000 0.242 109 V C 1.975 178.076 176.094 0.011 0.000 1.094 109 V CA 0.709 62.934 62.300 -0.124 0.000 1.106 109 V CB -1.539 30.151 31.823 -0.221 0.000 0.799 109 V HN -0.030 nan 8.190 nan 0.000 0.474 110 F N 2.404 122.299 119.950 -0.090 0.000 2.293 110 F HA 0.521 5.046 4.527 -0.004 0.000 0.297 110 F C 1.600 177.332 175.800 -0.113 0.000 1.089 110 F CA 0.797 58.739 58.000 -0.098 0.000 1.377 110 F CB -0.085 38.854 39.000 -0.101 0.000 1.051 110 F HN 0.560 nan 8.300 nan 0.000 0.511 111 G N 1.075 109.948 108.800 0.121 0.000 2.650 111 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.686 111 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.686 111 G C -0.924 174.106 174.900 0.217 0.000 1.205 111 G CA -1.207 43.976 45.100 0.138 0.000 0.781 111 G HN 0.022 nan 8.290 nan 0.000 0.648 112 E N 0.193 120.573 120.200 0.300 0.000 2.413 112 E HA 0.385 4.733 4.350 -0.003 0.000 0.263 112 E C 1.473 178.219 176.600 0.244 0.000 1.015 112 E CA 1.164 57.687 56.400 0.205 0.000 0.916 112 E CB 0.757 30.526 29.700 0.115 0.000 0.947 112 E HN 2.255 nan 8.360 nan 0.000 0.440 113 G N 1.618 110.495 108.800 0.128 0.000 2.166 113 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.260 113 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.260 113 G C 0.171 175.120 174.900 0.082 0.000 0.986 113 G CA 0.504 45.656 45.100 0.088 0.000 0.683 113 G HN 0.330 nan 8.290 nan 0.000 0.527 114 V N -0.491 119.473 119.914 0.084 0.000 2.581 114 V HA 0.820 4.939 4.120 -0.003 0.000 0.303 114 V C 1.333 177.396 176.094 -0.052 0.000 1.041 114 V CA 0.220 62.525 62.300 0.009 0.000 0.907 114 V CB 0.843 32.650 31.823 -0.027 0.000 0.994 114 V HN 2.113 nan 8.190 nan 0.000 0.442 115 A N 3.756 126.467 122.820 -0.183 0.000 5.308 115 A HA -0.322 3.996 4.320 -0.003 0.000 0.321 115 A C 1.114 178.505 177.584 -0.322 0.000 1.849 115 A CA 2.211 53.995 52.037 -0.421 0.000 0.713 115 A CB -1.992 16.549 19.000 -0.765 0.000 1.360 115 A HN 1.019 nan 8.150 nan 0.000 0.384 116 Y N -0.029 120.246 120.300 -0.041 0.000 2.384 116 Y HA 0.057 4.606 4.550 -0.003 0.000 0.289 116 Y C 2.860 178.798 175.900 0.064 0.000 1.152 116 Y CA 1.643 59.765 58.100 0.036 0.000 1.258 116 Y CB -0.478 37.986 38.460 0.006 0.000 0.979 116 Y HN 0.736 nan 8.280 nan 0.000 0.549 117 A N 0.396 123.310 122.820 0.157 0.000 2.119 117 A HA 0.248 4.566 4.320 -0.003 0.000 0.217 117 A C 1.576 179.169 177.584 0.014 0.000 1.153 117 A CA 0.624 52.719 52.037 0.096 0.000 0.692 117 A CB -0.785 18.281 19.000 0.111 0.000 0.799 117 A HN 0.273 nan 8.150 nan 0.000 0.458 118 A N 0.214 123.025 122.820 -0.015 0.000 2.287 118 A HA 0.580 4.898 4.320 -0.003 0.000 0.273 118 A C -2.455 175.044 177.584 -0.141 0.000 1.091 118 A CA -1.561 50.438 52.037 -0.064 0.000 0.817 118 A CB -0.294 18.668 19.000 -0.063 0.000 1.069 118 A HN 0.193 nan 8.150 nan 0.000 0.492 119 P HA 0.051 nan 4.420 nan 0.000 0.267 119 P C -0.116 177.082 177.300 -0.171 0.000 1.200 119 P CA 0.387 63.331 63.100 -0.259 0.000 0.772 119 P CB 0.065 31.666 31.700 -0.166 0.000 0.855 120 Y N 2.583 122.886 120.300 0.005 0.000 2.207 120 Y HA -0.188 4.361 4.550 -0.003 0.000 0.287 120 Y C -0.438 175.453 175.900 -0.015 0.000 1.156 120 Y CA 1.294 59.404 58.100 0.017 0.000 1.182 120 Y CB -2.219 36.264 38.460 0.038 0.000 0.979 120 Y HN 0.469 nan 8.280 nan 0.000 0.521 121 P HA -0.157 nan 4.420 nan 0.000 0.216 121 P C 1.353 178.640 177.300 -0.021 0.000 1.153 121 P CA 1.479 64.597 63.100 0.029 0.000 0.848 121 P CB 0.059 31.763 31.700 0.007 0.000 0.787 122 R N 0.053 120.513 120.500 -0.066 0.000 2.075 122 R HA -0.038 4.300 4.340 -0.003 0.000 0.232 122 R C 2.248 178.508 176.300 -0.067 0.000 1.126 122 R CA 1.517 57.536 56.100 -0.135 0.000 0.963 122 R CB -1.680 28.487 30.300 -0.222 0.000 0.858 122 R HN 0.102 nan 8.270 nan 0.000 0.435 123 M N -0.178 119.401 119.600 -0.034 0.000 2.082 123 M HA -0.266 4.212 4.480 -0.003 0.000 0.258 123 M C 2.085 178.361 176.300 -0.040 0.000 1.069 123 M CA 2.211 57.490 55.300 -0.035 0.000 1.102 123 M CB -0.202 32.415 32.600 0.029 0.000 1.336 123 M HN 0.100 nan 8.290 nan 0.000 0.404 124 R N 0.521 121.012 120.500 -0.014 0.000 2.081 124 R HA -0.123 4.216 4.340 -0.003 0.000 0.235 124 R C 1.855 178.099 176.300 -0.094 0.000 1.131 124 R CA 2.269 58.339 56.100 -0.050 0.000 0.960 124 R CB -0.445 29.830 30.300 -0.041 0.000 0.856 124 R HN 0.593 nan 8.270 nan 0.000 0.436 125 E N -0.174 119.980 120.200 -0.076 0.000 2.077 125 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 125 E C 2.129 178.658 176.600 -0.117 0.000 0.989 125 E CA 1.471 57.781 56.400 -0.150 0.000 0.800 125 E CB -0.104 29.645 29.700 0.082 0.000 0.746 125 E HN 0.508 nan 8.360 nan 0.000 0.452 126 Q N 0.571 120.450 119.800 0.133 0.000 2.050 126 Q HA -0.151 4.187 4.340 -0.003 0.000 0.202 126 Q C 2.416 178.449 176.000 0.057 0.000 0.980 126 Q CA 1.135 57.066 55.803 0.213 0.000 0.840 126 Q CB -0.158 28.659 28.738 0.130 0.000 0.898 126 Q HN 0.289 nan 8.270 nan 0.000 0.424 127 L N 0.832 122.024 121.223 -0.052 0.000 2.083 127 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 127 L C 1.967 178.797 176.870 -0.067 0.000 1.083 127 L CA 0.730 55.523 54.840 -0.079 0.000 0.752 127 L CB -0.425 41.572 42.059 -0.103 0.000 0.899 127 L HN 0.282 nan 8.230 nan 0.000 0.433 128 N N -0.124 118.492 118.700 -0.139 0.000 2.188 128 N HA -0.150 4.588 4.740 -0.003 0.000 0.184 128 N C 1.813 177.241 175.510 -0.136 0.000 1.018 128 N CA 1.398 54.338 53.050 -0.183 0.000 0.858 128 N CB -0.368 37.937 38.487 -0.304 0.000 0.989 128 N HN 0.289 nan 8.380 nan 0.000 0.426 129 F N 0.512 120.449 119.950 -0.021 0.000 2.134 129 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 129 F C 2.190 177.968 175.800 -0.037 0.000 1.097 129 F CA 0.139 58.116 58.000 -0.038 0.000 1.264 129 F CB -0.193 38.770 39.000 -0.062 0.000 1.001 129 F HN 0.020 nan 8.300 nan 0.000 0.479 130 L N 0.813 122.122 121.223 0.143 0.000 2.017 130 L HA -0.131 4.208 4.340 -0.003 0.000 0.208 130 L C 2.442 179.341 176.870 0.049 0.000 1.073 130 L CA 1.949 56.829 54.840 0.067 0.000 0.745 130 L CB -1.259 40.815 42.059 0.024 0.000 0.894 130 L HN 0.051 nan 8.230 nan 0.000 0.432 131 A N -0.816 122.023 122.820 0.032 0.000 1.940 131 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 131 A C 2.165 179.765 177.584 0.027 0.000 1.176 131 A CA 1.939 53.992 52.037 0.026 0.000 0.631 131 A CB -0.688 18.313 19.000 0.001 0.000 0.814 131 A HN 0.632 nan 8.150 nan 0.000 0.446 132 E N -0.415 119.807 120.200 0.036 0.000 2.204 132 E HA -0.142 4.207 4.350 -0.003 0.000 0.194 132 E C 1.473 178.094 176.600 0.035 0.000 0.989 132 E CA 0.894 57.314 56.400 0.035 0.000 0.824 132 E CB -0.024 29.718 29.700 0.070 0.000 0.756 132 E HN 0.519 nan 8.360 nan 0.000 0.477 133 E N -0.042 120.188 120.200 0.049 0.000 2.482 133 E HA -0.029 4.319 4.350 -0.003 0.000 0.196 133 E C 1.001 177.640 176.600 0.065 0.000 1.047 133 E CA 0.527 56.956 56.400 0.049 0.000 0.869 133 E CB 0.350 30.074 29.700 0.040 0.000 0.836 133 E HN 0.320 nan 8.360 nan 0.000 0.520 134 L N 0.533 121.795 121.223 0.063 0.000 3.110 134 L HA 0.187 4.525 4.340 -0.003 0.000 0.266 134 L C 0.742 177.701 176.870 0.149 0.000 1.257 134 L CA -0.225 54.694 54.840 0.132 0.000 1.038 134 L CB 0.824 42.940 42.059 0.096 0.000 1.395 134 L HN -0.155 nan 8.230 nan 0.000 0.566 135 T N -0.712 113.842 114.554 0.001 0.000 2.904 135 T HA 0.207 4.555 4.350 -0.003 0.000 0.290 135 T C 1.313 175.715 174.700 -0.497 0.000 1.018 135 T CA -0.190 61.807 62.100 -0.170 0.000 1.075 135 T CB 1.213 70.006 68.868 -0.125 0.000 0.986 135 T HN 0.077 nan 8.240 nan 0.000 0.523 136 I N 3.659 123.827 120.570 -0.671 0.000 2.361 136 I HA -0.039 4.129 4.170 -0.003 0.000 0.251 136 I C 2.494 178.292 176.117 -0.532 0.000 1.133 136 I CA 1.638 62.320 61.300 -1.028 0.000 1.413 136 I CB -0.560 37.155 38.000 -0.474 0.000 1.073 136 I HN 0.845 nan 8.210 nan 0.000 0.424 137 A N 0.098 122.728 122.820 -0.316 0.000 1.948 137 A HA -0.267 4.051 4.320 -0.003 0.000 0.220 137 A C 2.260 179.705 177.584 -0.232 0.000 1.177 137 A CA 1.757 53.657 52.037 -0.229 0.000 0.636 137 A CB -0.571 18.323 19.000 -0.177 0.000 0.815 137 A HN 0.414 nan 8.150 nan 0.000 0.449 138 K N -1.114 119.119 120.400 -0.279 0.000 2.362 138 K HA -0.053 4.265 4.320 -0.003 0.000 0.200 138 K C 1.180 177.472 176.600 -0.513 0.000 1.046 138 K CA 0.827 56.840 56.287 -0.456 0.000 0.952 138 K CB -0.274 31.856 32.500 -0.617 0.000 0.753 138 K HN 0.497 nan 8.250 nan 0.000 0.466 139 F N 2.259 121.994 119.950 -0.359 0.000 2.502 139 F HA -0.063 4.462 4.527 -0.004 0.000 0.298 139 F C 2.271 178.154 175.800 0.137 0.000 1.111 139 F CA 0.511 58.490 58.000 -0.035 0.000 1.445 139 F CB -0.606 38.552 39.000 0.263 0.000 1.081 139 F HN 0.021 nan 8.300 nan 0.000 0.558 140 Q N 0.267 120.153 119.800 0.143 0.000 2.061 140 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 140 Q C 1.901 177.953 176.000 0.088 0.000 0.984 140 Q CA 1.342 57.162 55.803 0.028 0.000 0.846 140 Q CB -0.680 27.947 28.738 -0.185 0.000 0.902 140 Q HN 0.510 nan 8.270 nan 0.000 0.421 141 N N -0.502 118.227 118.700 0.048 0.000 2.376 141 N HA -0.039 4.699 4.740 -0.003 0.000 0.177 141 N C 1.601 177.286 175.510 0.291 0.000 1.024 141 N CA 0.374 53.501 53.050 0.128 0.000 0.893 141 N CB 0.064 38.619 38.487 0.113 0.000 0.980 141 N HN 0.122 nan 8.380 nan 0.000 0.439 142 F N 1.416 121.456 119.950 0.149 0.000 2.186 142 F HA -0.052 4.473 4.527 -0.004 0.000 0.299 142 F C 2.425 178.253 175.800 0.046 0.000 1.090 142 F CA 0.144 58.203 58.000 0.098 0.000 1.307 142 F CB -1.148 37.903 39.000 0.084 0.000 1.019 142 F HN -0.222 nan 8.300 nan 0.000 0.489 143 V N 1.934 122.001 119.914 0.256 0.000 2.231 143 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 143 V C -0.064 176.094 176.094 0.106 0.000 1.054 143 V CA 2.486 64.866 62.300 0.134 0.000 1.015 143 V CB -1.860 30.037 31.823 0.122 0.000 0.638 143 V HN 0.134 nan 8.190 nan 0.000 0.444 144 P HA -0.090 nan 4.420 nan 0.000 0.219 144 P C 1.569 178.931 177.300 0.103 0.000 1.150 144 P CA 1.957 65.108 63.100 0.086 0.000 0.814 144 P CB -0.060 31.676 31.700 0.061 0.000 0.787 145 A N 0.252 123.145 122.820 0.122 0.000 1.902 145 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 145 A C 2.348 179.984 177.584 0.086 0.000 1.181 145 A CA 1.355 53.466 52.037 0.122 0.000 0.623 145 A CB -1.565 17.516 19.000 0.134 0.000 0.818 145 A HN 0.099 nan 8.150 nan 0.000 0.443 146 I N -0.814 119.786 120.570 0.050 0.000 2.179 146 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 146 I C 2.832 178.950 176.117 0.001 0.000 1.088 146 I CA 1.883 63.171 61.300 -0.020 0.000 1.357 146 I CB -0.341 37.618 38.000 -0.068 0.000 1.051 146 I HN 0.501 nan 8.210 nan 0.000 0.409 147 Q N -0.008 119.818 119.800 0.043 0.000 2.119 147 Q HA -0.286 4.052 4.340 -0.003 0.000 0.201 147 Q C 2.265 178.320 176.000 0.093 0.000 0.972 147 Q CA 1.627 57.464 55.803 0.057 0.000 0.847 147 Q CB -0.062 28.721 28.738 0.075 0.000 0.903 147 Q HN 0.497 nan 8.270 nan 0.000 0.433 148 H N 0.633 119.707 119.070 0.006 0.000 2.352 148 H HA -0.102 4.452 4.556 -0.003 0.000 0.299 148 H C 1.755 177.079 175.328 -0.008 0.000 1.097 148 H CA 1.883 57.935 56.048 0.006 0.000 1.311 148 H CB 0.231 30.000 29.762 0.013 0.000 1.377 148 H HN 0.252 nan 8.280 nan 0.000 0.504 149 E N -0.195 119.984 120.200 -0.034 0.000 2.110 149 E HA -0.105 4.244 4.350 -0.003 0.000 0.193 149 E C 2.586 179.123 176.600 -0.106 0.000 0.988 149 E CA 1.006 57.341 56.400 -0.108 0.000 0.804 149 E CB -0.381 29.270 29.700 -0.082 0.000 0.745 149 E HN 0.350 nan 8.360 nan 0.000 0.458 150 V N 1.614 121.474 119.914 -0.090 0.000 2.307 150 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 150 V C 2.461 178.506 176.094 -0.082 0.000 1.045 150 V CA 1.469 63.704 62.300 -0.108 0.000 1.024 150 V CB -0.380 31.389 31.823 -0.090 0.000 0.651 150 V HN 0.167 nan 8.190 nan 0.000 0.449 151 R N 0.184 120.653 120.500 -0.051 0.000 2.081 151 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 151 R C 2.377 178.620 176.300 -0.094 0.000 1.131 151 R CA 1.368 57.448 56.100 -0.034 0.000 0.960 151 R CB -0.446 29.869 30.300 0.026 0.000 0.856 151 R HN 0.507 nan 8.270 nan 0.000 0.436 152 K N -0.242 120.059 120.400 -0.166 0.000 2.032 152 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 152 K C 1.999 178.507 176.600 -0.155 0.000 1.048 152 K CA 1.626 57.803 56.287 -0.183 0.000 0.927 152 K CB -0.339 32.017 32.500 -0.241 0.000 0.712 152 K HN 0.047 nan 8.250 nan 0.000 0.441 153 F N 1.568 121.353 119.950 -0.275 0.000 2.069 153 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 153 F C 2.201 177.722 175.800 -0.466 0.000 1.113 153 F CA 1.639 59.432 58.000 -0.345 0.000 1.214 153 F CB -0.145 38.611 39.000 -0.407 0.000 0.978 153 F HN -0.045 nan 8.300 nan 0.000 0.474 154 M N -0.122 119.250 119.600 -0.380 0.000 2.117 154 M HA -0.196 4.282 4.480 -0.003 0.000 0.262 154 M C 2.419 178.552 176.300 -0.279 0.000 1.065 154 M CA 1.728 56.704 55.300 -0.540 0.000 1.114 154 M CB -0.731 31.704 32.600 -0.274 0.000 1.361 154 M HN 0.321 nan 8.290 nan 0.000 0.408 155 A N 0.157 122.876 122.820 -0.169 0.000 1.930 155 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 155 A C 2.317 179.817 177.584 -0.141 0.000 1.175 155 A CA 1.820 53.803 52.037 -0.090 0.000 0.627 155 A CB -0.762 18.201 19.000 -0.060 0.000 0.815 155 A HN 0.500 nan 8.150 nan 0.000 0.443 156 A N -0.517 122.152 122.820 -0.251 0.000 1.930 156 A HA -0.050 4.268 4.320 -0.003 0.000 0.215 156 A C 1.876 179.289 177.584 -0.285 0.000 1.176 156 A CA 1.417 53.305 52.037 -0.248 0.000 0.632 156 A CB -0.241 18.596 19.000 -0.272 0.000 0.819 156 A HN 0.571 nan 8.150 nan 0.000 0.445 157 N N -2.287 116.127 118.700 -0.477 0.000 2.397 157 N HA 0.007 4.745 4.740 -0.003 0.000 0.190 157 N C -0.420 175.064 175.510 -0.043 0.000 1.099 157 N CA 0.229 53.048 53.050 -0.385 0.000 0.876 157 N CB 0.285 38.245 38.487 -0.879 0.000 1.143 157 N HN 0.565 nan 8.380 nan 0.000 0.468 158 W N 3.163 124.188 121.300 -0.458 0.000 1.899 158 W HA 0.287 4.945 4.660 -0.002 0.000 0.325 158 W C 0.395 176.751 176.519 -0.272 0.000 0.737 158 W CA -1.179 55.703 57.345 -0.773 0.000 2.332 158 W CB -0.592 28.159 29.460 -1.181 0.000 2.200 158 W HN 0.104 nan 8.180 nan 0.000 0.530 159 D N -0.450 120.042 120.400 0.154 0.000 2.354 159 D HA -0.028 4.610 4.640 -0.003 0.000 0.209 159 D C 0.427 176.860 176.300 0.222 0.000 1.015 159 D CA 0.459 54.554 54.000 0.158 0.000 0.867 159 D CB 0.352 41.196 40.800 0.072 0.000 0.933 159 D HN 0.128 nan 8.370 nan 0.000 0.520 160 K N 0.405 121.019 120.400 0.357 0.000 2.148 160 K HA 0.159 4.477 4.320 -0.003 0.000 0.239 160 K C 0.335 177.094 176.600 0.263 0.000 1.018 160 K CA -0.719 55.718 56.287 0.250 0.000 0.923 160 K CB 0.847 33.453 32.500 0.176 0.000 1.117 160 K HN -0.319 nan 8.250 nan 0.000 0.477 161 D N 1.040 121.506 120.400 0.111 0.000 2.182 161 D HA -0.141 4.497 4.640 -0.003 0.000 0.201 161 D C 0.131 176.439 176.300 0.014 0.000 0.986 161 D CA 1.459 55.495 54.000 0.061 0.000 0.847 161 D CB 0.179 40.981 40.800 0.004 0.000 0.942 161 D HN 0.614 nan 8.370 nan 0.000 0.467 162 E N -1.803 118.322 120.200 -0.126 0.000 2.390 162 E HA 0.609 4.957 4.350 -0.003 0.000 0.280 162 E C -0.623 175.543 176.600 -0.723 0.000 0.992 162 E CA -1.125 55.002 56.400 -0.456 0.000 0.790 162 E CB 1.932 31.464 29.700 -0.281 0.000 1.248 162 E HN -0.022 nan 8.360 nan 0.000 0.447 163 G N 0.686 108.739 108.800 -1.246 0.000 2.523 163 G HA2 0.379 4.337 3.960 -0.003 0.000 0.291 163 G HA3 0.379 4.337 3.960 -0.003 0.000 0.291 163 G C -1.826 172.749 174.900 -0.540 0.000 1.450 163 G CA -0.783 43.834 45.100 -0.805 0.000 0.790 163 G HN 0.575 nan 8.290 nan 0.000 0.496 164 E N -0.455 119.634 120.200 -0.184 0.000 2.183 164 E HA 0.707 5.055 4.350 -0.003 0.000 0.271 164 E C -0.270 176.345 176.600 0.024 0.000 0.919 164 E CA -0.832 55.519 56.400 -0.083 0.000 0.781 164 E CB 1.609 31.270 29.700 -0.064 0.000 1.140 164 E HN 0.638 nan 8.360 nan 0.000 0.402 165 I N 0.400 120.987 120.570 0.029 0.000 3.095 165 I HA 0.502 4.670 4.170 -0.003 0.000 0.310 165 I C -1.062 175.075 176.117 0.034 0.000 1.196 165 I CA -1.215 60.132 61.300 0.078 0.000 0.985 165 I CB 2.098 40.174 38.000 0.128 0.000 1.250 165 I HN 0.304 nan 8.210 nan 0.000 0.446 166 N N 2.810 121.541 118.700 0.051 0.000 2.439 166 N HA 0.183 4.921 4.740 -0.003 0.000 0.249 166 N C 0.213 175.724 175.510 0.003 0.000 1.003 166 N CA -0.348 52.705 53.050 0.004 0.000 0.942 166 N CB 1.647 40.131 38.487 -0.005 0.000 1.115 166 N HN 0.842 nan 8.380 nan 0.000 0.505 167 L N 5.142 126.331 121.223 -0.056 0.000 2.093 167 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 167 L C 1.865 178.672 176.870 -0.104 0.000 1.085 167 L CA 1.272 56.062 54.840 -0.084 0.000 0.755 167 L CB -0.543 41.407 42.059 -0.181 0.000 0.904 167 L HN 0.612 nan 8.230 nan 0.000 0.435 168 L N -0.381 120.760 121.223 -0.137 0.000 2.017 168 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 168 L C 2.371 179.176 176.870 -0.109 0.000 1.073 168 L CA 1.783 56.530 54.840 -0.155 0.000 0.745 168 L CB -0.669 41.280 42.059 -0.183 0.000 0.894 168 L HN 0.363 nan 8.230 nan 0.000 0.432 169 E N -0.595 119.565 120.200 -0.066 0.000 2.058 169 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 169 E C 1.769 178.343 176.600 -0.043 0.000 0.997 169 E CA 1.529 57.905 56.400 -0.040 0.000 0.801 169 E CB -0.103 29.599 29.700 0.005 0.000 0.746 169 E HN 0.540 nan 8.360 nan 0.000 0.450 170 D N -0.224 120.180 120.400 0.007 0.000 2.149 170 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 170 D C 1.894 178.007 176.300 -0.312 0.000 0.972 170 D CA 0.665 54.654 54.000 -0.020 0.000 0.835 170 D CB -0.355 40.642 40.800 0.328 0.000 0.966 170 D HN 0.196 nan 8.370 nan 0.000 0.476 171 C N 0.292 119.473 119.300 -0.199 0.000 2.425 171 C HA -0.057 4.401 4.460 -0.003 0.000 0.277 171 C C 2.860 177.693 174.990 -0.261 0.000 1.280 171 C CA 0.721 59.593 59.018 -0.243 0.000 1.744 171 C CB -0.848 26.791 27.740 -0.169 0.000 1.989 171 C HN 0.281 nan 8.230 nan 0.000 0.491 172 S N 0.405 115.978 115.700 -0.212 0.000 2.383 172 S HA -0.147 4.321 4.470 -0.003 0.000 0.227 172 S C 1.873 176.337 174.600 -0.227 0.000 1.026 172 S CA 1.859 59.939 58.200 -0.200 0.000 0.981 172 S CB -0.497 62.609 63.200 -0.156 0.000 0.818 172 S HN 0.714 nan 8.310 nan 0.000 0.472 173 T N 2.574 116.974 114.554 -0.258 0.000 2.777 173 T HA 0.030 4.378 4.350 -0.003 0.000 0.266 173 T C 1.841 176.312 174.700 -0.381 0.000 1.040 173 T CA 1.069 63.011 62.100 -0.264 0.000 1.141 173 T CB -0.293 68.460 68.868 -0.193 0.000 0.868 173 T HN 0.304 nan 8.240 nan 0.000 0.444 174 M N 0.440 119.678 119.600 -0.603 0.000 2.080 174 M HA -0.064 4.414 4.480 -0.003 0.000 0.260 174 M C 2.144 178.251 176.300 -0.322 0.000 1.068 174 M CA 1.433 56.407 55.300 -0.544 0.000 1.109 174 M CB -0.440 31.791 32.600 -0.615 0.000 1.342 174 M HN 0.165 nan 8.290 nan 0.000 0.405 175 I N -0.065 120.336 120.570 -0.282 0.000 2.286 175 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 175 I C 2.414 178.419 176.117 -0.188 0.000 1.115 175 I CA 1.408 62.573 61.300 -0.224 0.000 1.392 175 I CB -0.957 36.922 38.000 -0.202 0.000 1.065 175 I HN 0.273 nan 8.210 nan 0.000 0.418 176 I N 1.343 121.811 120.570 -0.171 0.000 2.226 176 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 176 I C 2.023 178.075 176.117 -0.107 0.000 1.100 176 I CA 1.705 62.942 61.300 -0.106 0.000 1.374 176 I CB -0.294 37.664 38.000 -0.069 0.000 1.057 176 I HN 0.205 nan 8.210 nan 0.000 0.413 177 N N -0.673 117.950 118.700 -0.128 0.000 2.142 177 N HA -0.173 4.565 4.740 -0.003 0.000 0.186 177 N C 1.763 177.190 175.510 -0.137 0.000 1.023 177 N CA 1.979 54.961 53.050 -0.114 0.000 0.852 177 N CB -0.253 38.172 38.487 -0.103 0.000 0.998 177 N HN 0.536 nan 8.380 nan 0.000 0.424 178 T N -1.840 112.615 114.554 -0.165 0.000 2.812 178 T HA 0.077 4.425 4.350 -0.003 0.000 0.264 178 T C 2.010 176.604 174.700 -0.177 0.000 1.042 178 T CA 0.931 62.929 62.100 -0.171 0.000 1.140 178 T CB -0.520 68.226 68.868 -0.204 0.000 0.870 178 T HN 0.142 nan 8.240 nan 0.000 0.445 179 A N 0.817 123.536 122.820 -0.168 0.000 1.877 179 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 179 A C 2.773 180.197 177.584 -0.267 0.000 1.186 179 A CA 1.520 53.499 52.037 -0.097 0.000 0.620 179 A CB -1.444 17.529 19.000 -0.046 0.000 0.822 179 A HN 0.698 nan 8.150 nan 0.000 0.443 180 C N -1.140 117.933 119.300 -0.377 0.000 2.425 180 C HA -0.073 4.385 4.460 -0.003 0.000 0.277 180 C C 2.850 177.667 174.990 -0.289 0.000 1.280 180 C CA 1.359 60.011 59.018 -0.610 0.000 1.744 180 C CB -1.035 26.406 27.740 -0.497 0.000 1.989 180 C HN 0.788 nan 8.230 nan 0.000 0.491 181 Q N 0.536 120.228 119.800 -0.179 0.000 2.096 181 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 181 Q C 2.023 177.948 176.000 -0.125 0.000 0.982 181 Q CA 2.487 58.233 55.803 -0.097 0.000 0.850 181 Q CB -0.738 27.959 28.738 -0.067 0.000 0.901 181 Q HN 0.687 nan 8.270 nan 0.000 0.422 182 C N -0.817 118.324 119.300 -0.266 0.000 2.475 182 C HA 0.139 4.597 4.460 -0.003 0.000 0.279 182 C C 2.347 177.107 174.990 -0.383 0.000 1.322 182 C CA 0.332 59.021 59.018 -0.548 0.000 1.734 182 C CB -0.727 26.289 27.740 -1.208 0.000 2.005 182 C HN 0.535 nan 8.230 nan 0.000 0.495 183 L N -1.931 119.126 121.223 -0.277 0.000 2.515 183 L HA 0.297 4.635 4.340 -0.003 0.000 0.223 183 L C 0.277 177.264 176.870 0.195 0.000 1.079 183 L CA 0.409 55.186 54.840 -0.105 0.000 0.857 183 L CB -0.139 41.809 42.059 -0.185 0.000 1.050 183 L HN 0.275 nan 8.230 nan 0.000 0.476 184 F N 0.687 120.567 119.950 -0.118 0.000 2.436 184 F HA 0.438 4.964 4.527 -0.001 0.000 0.340 184 F C 1.226 176.982 175.800 -0.073 0.000 1.113 184 F CA -1.158 56.773 58.000 -0.115 0.000 1.022 184 F CB 1.495 40.396 39.000 -0.164 0.000 1.128 184 F HN -0.101 nan 8.300 nan 0.000 0.466 185 G N 2.363 111.219 108.800 0.093 0.000 2.562 185 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.233 185 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.233 185 G C 0.788 175.711 174.900 0.039 0.000 1.266 185 G CA -0.359 44.766 45.100 0.041 0.000 0.852 185 G HN 0.711 nan 8.290 nan 0.000 0.581 186 E N 1.145 121.365 120.200 0.033 0.000 2.118 186 E HA -0.169 4.180 4.350 -0.003 0.000 0.195 186 E C 2.237 178.841 176.600 0.008 0.000 0.992 186 E CA 1.550 57.967 56.400 0.028 0.000 0.804 186 E CB -0.109 29.607 29.700 0.027 0.000 0.741 186 E HN 0.785 nan 8.360 nan 0.000 0.458 187 D N 0.911 121.305 120.400 -0.010 0.000 2.123 187 D HA -0.197 4.441 4.640 -0.003 0.000 0.196 187 D C 2.077 178.347 176.300 -0.051 0.000 0.992 187 D CA 0.676 54.659 54.000 -0.028 0.000 0.833 187 D CB -0.753 40.026 40.800 -0.035 0.000 0.954 187 D HN 0.159 nan 8.370 nan 0.000 0.455 188 L N 0.476 121.648 121.223 -0.085 0.000 2.056 188 L HA -0.026 4.312 4.340 -0.003 0.000 0.207 188 L C 2.482 179.296 176.870 -0.094 0.000 1.078 188 L CA 1.504 56.242 54.840 -0.169 0.000 0.749 188 L CB -0.437 41.411 42.059 -0.351 0.000 0.901 188 L HN -0.107 nan 8.230 nan 0.000 0.433 189 R N -0.505 120.002 120.500 0.012 0.000 2.096 189 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 189 R C 2.191 178.512 176.300 0.035 0.000 1.127 189 R CA 1.420 57.562 56.100 0.072 0.000 0.968 189 R CB -0.327 30.026 30.300 0.089 0.000 0.861 189 R HN 0.406 nan 8.270 nan 0.000 0.440 190 K N 0.141 120.549 120.400 0.014 0.000 2.057 190 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 190 K C 2.067 178.670 176.600 0.006 0.000 1.049 190 K CA 0.991 57.284 56.287 0.010 0.000 0.931 190 K CB -0.008 32.493 32.500 0.003 0.000 0.714 190 K HN 0.074 nan 8.250 nan 0.000 0.440 191 R N 0.242 120.734 120.500 -0.013 0.000 2.161 191 R HA 0.057 4.395 4.340 -0.003 0.000 0.213 191 R C 0.640 176.941 176.300 0.002 0.000 1.055 191 R CA 0.418 56.509 56.100 -0.014 0.000 0.996 191 R CB -0.240 30.037 30.300 -0.039 0.000 0.901 191 R HN 0.067 nan 8.270 nan 0.000 0.456 192 L N 2.745 123.970 121.223 0.002 0.000 2.470 192 L HA 0.221 4.559 4.340 -0.003 0.000 0.253 192 L C -0.974 175.959 176.870 0.105 0.000 1.163 192 L CA -1.021 53.850 54.840 0.051 0.000 0.932 192 L CB 0.580 42.626 42.059 -0.021 0.000 1.213 192 L HN 0.006 nan 8.230 nan 0.000 0.485 193 D N 1.661 122.125 120.400 0.107 0.000 2.433 193 D HA 0.319 4.957 4.640 -0.003 0.000 0.255 193 D C 1.272 177.662 176.300 0.151 0.000 1.226 193 D CA 0.180 54.243 54.000 0.105 0.000 1.015 193 D CB 0.756 41.596 40.800 0.067 0.000 1.091 193 D HN 0.294 nan 8.370 nan 0.000 0.527 194 A N -0.089 122.796 122.820 0.109 0.000 1.883 194 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 194 A C 2.232 179.878 177.584 0.103 0.000 1.186 194 A CA 2.374 54.475 52.037 0.108 0.000 0.624 194 A CB -0.867 18.164 19.000 0.051 0.000 0.822 194 A HN 0.675 nan 8.150 nan 0.000 0.444 195 R N -0.699 119.848 120.500 0.077 0.000 2.073 195 R HA -0.138 4.201 4.340 -0.003 0.000 0.234 195 R C 2.439 178.783 176.300 0.074 0.000 1.134 195 R CA 1.812 57.946 56.100 0.058 0.000 0.952 195 R CB -0.275 30.052 30.300 0.045 0.000 0.850 195 R HN 0.507 nan 8.270 nan 0.000 0.433 196 R N -0.802 119.762 120.500 0.106 0.000 2.075 196 R HA -0.124 4.214 4.340 -0.003 0.000 0.232 196 R C 2.043 178.455 176.300 0.185 0.000 1.126 196 R CA 1.483 57.657 56.100 0.122 0.000 0.963 196 R CB -0.404 29.969 30.300 0.121 0.000 0.858 196 R HN 0.242 nan 8.270 nan 0.000 0.435 197 F N 1.032 121.019 119.950 0.061 0.000 2.113 197 F HA -0.015 4.511 4.527 -0.003 0.000 0.297 197 F C 2.102 177.928 175.800 0.043 0.000 1.103 197 F CA 1.212 59.261 58.000 0.081 0.000 1.248 197 F CB -0.818 38.258 39.000 0.126 0.000 0.999 197 F HN 0.129 nan 8.300 nan 0.000 0.475 198 A N -0.127 122.656 122.820 -0.062 0.000 1.917 198 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 198 A C 2.152 179.662 177.584 -0.124 0.000 1.182 198 A CA 2.091 54.035 52.037 -0.155 0.000 0.633 198 A CB -0.971 17.985 19.000 -0.073 0.000 0.819 198 A HN 0.588 nan 8.150 nan 0.000 0.448 199 Q N -0.961 118.813 119.800 -0.044 0.000 2.084 199 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 199 Q C 2.166 178.151 176.000 -0.025 0.000 0.978 199 Q CA 1.431 57.222 55.803 -0.019 0.000 0.844 199 Q CB -0.294 28.453 28.738 0.015 0.000 0.898 199 Q HN 0.725 nan 8.270 nan 0.000 0.426 200 L N 0.434 121.638 121.223 -0.031 0.000 1.994 200 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 200 L C 2.100 178.933 176.870 -0.061 0.000 1.071 200 L CA 1.161 55.992 54.840 -0.015 0.000 0.745 200 L CB -0.147 41.944 42.059 0.053 0.000 0.892 200 L HN 0.264 nan 8.230 nan 0.000 0.431 201 L N -0.535 120.552 121.223 -0.226 0.000 2.079 201 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 201 L C 2.727 179.575 176.870 -0.036 0.000 1.081 201 L CA 1.208 55.943 54.840 -0.174 0.000 0.752 201 L CB -0.775 41.035 42.059 -0.416 0.000 0.896 201 L HN 0.375 nan 8.230 nan 0.000 0.433 202 A N -0.247 122.544 122.820 -0.049 0.000 1.968 202 A HA -0.207 4.112 4.320 -0.003 0.000 0.217 202 A C 2.379 179.988 177.584 0.040 0.000 1.169 202 A CA 1.526 53.564 52.037 0.001 0.000 0.638 202 A CB -0.317 18.673 19.000 -0.016 0.000 0.812 202 A HN 0.312 nan 8.150 nan 0.000 0.446 203 K N -0.577 119.846 120.400 0.039 0.000 2.057 203 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 203 K C 2.058 178.712 176.600 0.090 0.000 1.049 203 K CA 1.667 57.987 56.287 0.056 0.000 0.931 203 K CB -0.269 32.259 32.500 0.047 0.000 0.714 203 K HN 0.496 nan 8.250 nan 0.000 0.440 204 M N 0.773 120.450 119.600 0.127 0.000 2.065 204 M HA -0.188 4.291 4.480 -0.003 0.000 0.259 204 M C 2.354 178.816 176.300 0.271 0.000 1.071 204 M CA 1.639 57.055 55.300 0.194 0.000 1.109 204 M CB -0.488 32.283 32.600 0.285 0.000 1.313 204 M HN 0.218 nan 8.290 nan 0.000 0.408 205 E N 0.769 121.170 120.200 0.335 0.000 2.085 205 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 205 E C 1.886 178.579 176.600 0.156 0.000 0.994 205 E CA 2.009 58.578 56.400 0.282 0.000 0.801 205 E CB -0.069 29.631 29.700 0.000 0.000 0.743 205 E HN 0.544 nan 8.360 nan 0.000 0.453 206 S N -0.894 114.868 115.700 0.103 0.000 2.522 206 S HA 0.064 4.532 4.470 -0.003 0.000 0.227 206 S C 1.901 176.547 174.600 0.077 0.000 0.986 206 S CA 0.734 58.977 58.200 0.072 0.000 0.929 206 S CB 0.218 63.447 63.200 0.049 0.000 0.769 206 S HN 0.040 nan 8.310 nan 0.000 0.529 207 S N 0.739 116.495 115.700 0.094 0.000 2.517 207 S HA 0.404 4.872 4.470 -0.003 0.000 0.214 207 S C 0.426 175.082 174.600 0.092 0.000 0.991 207 S CA -0.364 57.884 58.200 0.081 0.000 0.906 207 S CB -0.136 63.109 63.200 0.076 0.000 0.789 207 S HN 0.427 nan 8.310 nan 0.000 0.513 208 L N 2.297 123.595 121.223 0.126 0.000 2.380 208 L HA 0.374 4.712 4.340 -0.003 0.000 0.273 208 L C -0.530 176.434 176.870 0.156 0.000 1.138 208 L CA 0.118 55.066 54.840 0.181 0.000 0.832 208 L CB 0.607 42.807 42.059 0.235 0.000 1.124 208 L HN 0.143 nan 8.230 nan 0.000 0.454 209 I N 4.613 125.267 120.570 0.141 0.000 2.464 209 I HA 0.221 4.390 4.170 -0.003 0.000 0.277 209 I C -1.767 174.119 176.117 -0.385 0.000 1.040 209 I CA -1.532 59.740 61.300 -0.047 0.000 1.153 209 I CB 1.523 39.509 38.000 -0.024 0.000 1.274 209 I HN 0.392 nan 8.210 nan 0.000 0.469 210 P HA -0.129 nan 4.420 nan 0.000 0.222 210 P C 1.560 178.452 177.300 -0.681 0.000 1.147 210 P CA 0.745 63.108 63.100 -1.229 0.000 0.790 210 P CB 0.346 31.667 31.700 -0.632 0.000 0.780 211 A N 0.294 122.929 122.820 -0.309 0.000 2.076 211 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 211 A C 2.209 179.731 177.584 -0.102 0.000 1.160 211 A CA 1.684 53.677 52.037 -0.074 0.000 0.653 211 A CB -1.437 17.545 19.000 -0.031 0.000 0.801 211 A HN 0.210 nan 8.150 nan 0.000 0.455 212 A N -0.503 122.189 122.820 -0.213 0.000 2.070 212 A HA 0.035 4.353 4.320 -0.003 0.000 0.220 212 A C 2.075 179.541 177.584 -0.197 0.000 1.159 212 A CA 1.492 53.446 52.037 -0.139 0.000 0.656 212 A CB -0.727 18.239 19.000 -0.057 0.000 0.800 212 A HN 0.372 nan 8.150 nan 0.000 0.453 213 V N -1.535 118.134 119.914 -0.408 0.000 2.392 213 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 213 V C 2.042 177.718 176.094 -0.696 0.000 1.059 213 V CA 2.227 64.153 62.300 -0.622 0.000 1.051 213 V CB -0.828 30.372 31.823 -1.037 0.000 0.658 213 V HN 0.679 nan 8.190 nan 0.000 0.455 214 F N -1.624 118.254 119.950 -0.120 0.000 2.717 214 F HA 0.368 4.893 4.527 -0.003 0.000 0.295 214 F C 0.889 176.648 175.800 -0.069 0.000 1.117 214 F CA 0.197 58.142 58.000 -0.092 0.000 1.361 214 F CB 0.348 39.282 39.000 -0.109 0.000 1.112 214 F HN -0.045 nan 8.300 nan 0.000 0.594 215 L N 2.657 123.919 121.223 0.065 0.000 2.502 215 L HA 0.291 4.629 4.340 -0.003 0.000 0.247 215 L C -1.709 175.157 176.870 -0.006 0.000 1.180 215 L CA -1.427 53.429 54.840 0.027 0.000 0.956 215 L CB 0.935 43.008 42.059 0.024 0.000 1.282 215 L HN -0.209 nan 8.230 nan 0.000 0.470 216 P HA -0.176 nan 4.420 nan 0.000 0.225 216 P C 1.647 178.946 177.300 -0.001 0.000 1.148 216 P CA 0.766 63.858 63.100 -0.013 0.000 0.779 216 P CB 0.562 32.255 31.700 -0.013 0.000 0.780 217 I N -0.011 120.560 120.570 0.002 0.000 2.315 217 I HA -0.227 3.942 4.170 -0.003 0.000 0.251 217 I C 2.158 178.277 176.117 0.005 0.000 1.125 217 I CA 1.278 62.580 61.300 0.003 0.000 1.392 217 I CB -0.899 37.103 38.000 0.003 0.000 1.065 217 I HN -0.193 nan 8.210 nan 0.000 0.424 218 L N -0.776 120.449 121.223 0.004 0.000 2.187 218 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 218 L C 2.052 178.931 176.870 0.015 0.000 1.100 218 L CA 0.592 55.437 54.840 0.008 0.000 0.765 218 L CB -0.650 41.411 42.059 0.003 0.000 0.904 218 L HN 0.273 nan 8.230 nan 0.000 0.437 219 L N -0.539 120.694 121.223 0.017 0.000 2.478 219 L HA -0.088 4.251 4.340 -0.003 0.000 0.223 219 L C 2.073 178.952 176.870 0.015 0.000 1.140 219 L CA 1.475 56.329 54.840 0.024 0.000 0.842 219 L CB -0.698 41.378 42.059 0.029 0.000 0.953 219 L HN 0.236 nan 8.230 nan 0.000 0.452 220 K N -1.239 119.167 120.400 0.010 0.000 2.360 220 K HA 0.256 4.575 4.320 -0.003 0.000 0.196 220 K C 0.490 177.092 176.600 0.003 0.000 1.049 220 K CA -0.165 56.125 56.287 0.005 0.000 1.049 220 K CB 0.942 33.444 32.500 0.003 0.000 0.881 220 K HN 0.181 nan 8.250 nan 0.000 0.542 221 L N 2.592 123.818 121.223 0.005 0.000 2.439 221 L HA 0.223 4.561 4.340 -0.003 0.000 0.261 221 L C -2.174 174.697 176.870 0.003 0.000 1.153 221 L CA -2.131 52.711 54.840 0.003 0.000 0.808 221 L CB 0.157 42.219 42.059 0.004 0.000 1.126 221 L HN -0.182 nan 8.230 nan 0.000 0.460 222 P HA 0.233 nan 4.420 nan 0.000 0.269 222 P C -1.144 176.159 177.300 0.006 0.000 1.252 222 P CA 0.275 63.376 63.100 0.000 0.000 0.780 222 P CB 0.284 31.983 31.700 -0.002 0.000 0.829 223 L N 6.411 127.640 121.223 0.010 0.000 2.410 223 L HA 0.382 4.720 4.340 -0.003 0.000 0.270 223 L C -1.567 175.315 176.870 0.021 0.000 0.983 223 L CA -2.166 52.683 54.840 0.016 0.000 0.822 223 L CB 2.688 44.758 42.059 0.020 0.000 1.285 223 L HN 0.133 nan 8.230 nan 0.000 0.409 224 P HA -0.126 nan 4.420 nan 0.000 0.220 224 P C 0.990 178.312 177.300 0.037 0.000 1.148 224 P CA 0.963 64.080 63.100 0.028 0.000 0.803 224 P CB 0.402 32.116 31.700 0.024 0.000 0.782 225 Q N -0.298 119.524 119.800 0.037 0.000 2.084 225 Q HA -0.097 4.241 4.340 -0.003 0.000 0.202 225 Q C 2.389 178.421 176.000 0.053 0.000 0.978 225 Q CA 1.926 57.756 55.803 0.046 0.000 0.844 225 Q CB -1.071 27.694 28.738 0.045 0.000 0.898 225 Q HN 0.201 nan 8.270 nan 0.000 0.426 226 S N 0.427 116.155 115.700 0.047 0.000 2.356 226 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 226 S C 2.033 176.676 174.600 0.071 0.000 1.032 226 S CA 1.001 59.231 58.200 0.050 0.000 1.005 226 S CB -0.570 62.650 63.200 0.034 0.000 0.867 226 S HN 0.535 nan 8.310 nan 0.000 0.449 227 A N 1.870 124.727 122.820 0.060 0.000 1.940 227 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 227 A C 2.163 179.822 177.584 0.124 0.000 1.176 227 A CA 1.392 53.479 52.037 0.084 0.000 0.631 227 A CB -0.461 18.569 19.000 0.051 0.000 0.814 227 A HN 0.407 nan 8.150 nan 0.000 0.446 228 R N -1.229 119.325 120.500 0.089 0.000 2.090 228 R HA -0.090 4.248 4.340 -0.003 0.000 0.228 228 R C 2.242 178.591 176.300 0.082 0.000 1.110 228 R CA 1.337 57.484 56.100 0.080 0.000 0.973 228 R CB -0.650 29.687 30.300 0.062 0.000 0.869 228 R HN 0.620 nan 8.270 nan 0.000 0.440 229 C N -0.605 118.746 119.300 0.084 0.000 2.432 229 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 229 C C 2.546 177.588 174.990 0.086 0.000 1.249 229 C CA 1.164 60.225 59.018 0.072 0.000 1.725 229 C CB -1.060 26.708 27.740 0.047 0.000 2.028 229 C HN 0.579 nan 8.230 nan 0.000 0.477 230 H N 1.128 120.217 119.070 0.032 0.000 2.353 230 H HA -0.132 4.422 4.556 -0.003 0.000 0.300 230 H C 2.033 177.389 175.328 0.046 0.000 1.090 230 H CA 2.191 58.263 56.048 0.039 0.000 1.327 230 H CB -0.239 29.543 29.762 0.034 0.000 1.383 230 H HN 0.549 nan 8.280 nan 0.000 0.508 231 E N 0.082 120.279 120.200 -0.005 0.000 2.058 231 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 231 E C 2.438 179.001 176.600 -0.061 0.000 0.997 231 E CA 0.997 57.366 56.400 -0.052 0.000 0.801 231 E CB -0.224 29.507 29.700 0.051 0.000 0.746 231 E HN 0.649 nan 8.360 nan 0.000 0.450 232 A N 1.382 124.199 122.820 -0.006 0.000 1.898 232 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 232 A C 2.111 179.706 177.584 0.018 0.000 1.181 232 A CA 1.451 53.503 52.037 0.024 0.000 0.620 232 A CB -0.419 18.613 19.000 0.054 0.000 0.819 232 A HN 0.075 nan 8.150 nan 0.000 0.442 233 R N -0.829 119.666 120.500 -0.009 0.000 2.075 233 R HA -0.111 4.227 4.340 -0.003 0.000 0.232 233 R C 2.103 178.377 176.300 -0.043 0.000 1.126 233 R CA 1.970 58.068 56.100 -0.002 0.000 0.963 233 R CB -0.565 29.738 30.300 0.005 0.000 0.858 233 R HN 0.472 nan 8.270 nan 0.000 0.435 234 T N 0.699 115.160 114.554 -0.154 0.000 2.788 234 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 234 T C 1.527 176.190 174.700 -0.062 0.000 1.044 234 T CA 1.570 63.578 62.100 -0.152 0.000 1.139 234 T CB -0.151 68.520 68.868 -0.329 0.000 0.867 234 T HN 0.444 nan 8.240 nan 0.000 0.454 235 E N 0.424 120.600 120.200 -0.040 0.000 2.051 235 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 235 E C 2.193 178.805 176.600 0.020 0.000 0.991 235 E CA 0.991 57.392 56.400 0.002 0.000 0.799 235 E CB -0.195 29.519 29.700 0.024 0.000 0.748 235 E HN 0.288 nan 8.360 nan 0.000 0.449 236 L N 1.443 122.693 121.223 0.044 0.000 2.012 236 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 236 L C 2.532 179.408 176.870 0.009 0.000 1.073 236 L CA 2.114 56.988 54.840 0.057 0.000 0.748 236 L CB -0.710 41.425 42.059 0.125 0.000 0.891 236 L HN 0.237 nan 8.230 nan 0.000 0.431 237 Q N -0.600 119.205 119.800 0.008 0.000 2.061 237 Q HA -0.275 4.064 4.340 -0.003 0.000 0.204 237 Q C 2.242 178.235 176.000 -0.012 0.000 0.984 237 Q CA 2.082 57.884 55.803 -0.001 0.000 0.846 237 Q CB -0.063 28.686 28.738 0.017 0.000 0.902 237 Q HN 0.535 nan 8.270 nan 0.000 0.421 238 K N 0.138 120.532 120.400 -0.010 0.000 2.044 238 K HA -0.180 4.138 4.320 -0.003 0.000 0.210 238 K C 2.113 178.699 176.600 -0.024 0.000 1.049 238 K CA 1.710 57.990 56.287 -0.012 0.000 0.927 238 K CB -0.259 32.236 32.500 -0.007 0.000 0.713 238 K HN 0.304 nan 8.250 nan 0.000 0.443 239 I N 1.238 121.791 120.570 -0.028 0.000 2.163 239 I HA -0.321 3.847 4.170 -0.003 0.000 0.243 239 I C 2.253 178.321 176.117 -0.082 0.000 1.085 239 I CA 1.317 62.586 61.300 -0.051 0.000 1.347 239 I CB -0.330 37.638 38.000 -0.054 0.000 1.044 239 I HN 0.143 nan 8.210 nan 0.000 0.408 240 L N -0.222 120.947 121.223 -0.090 0.000 2.046 240 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 240 L C 2.759 179.583 176.870 -0.077 0.000 1.077 240 L CA 1.522 56.296 54.840 -0.109 0.000 0.747 240 L CB -0.656 41.342 42.059 -0.102 0.000 0.896 240 L HN 0.268 nan 8.230 nan 0.000 0.432 241 S N -0.121 115.549 115.700 -0.050 0.000 2.368 241 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 241 S C 1.843 176.420 174.600 -0.038 0.000 1.030 241 S CA 1.591 59.769 58.200 -0.036 0.000 0.999 241 S CB -0.120 63.069 63.200 -0.020 0.000 0.844 241 S HN 0.456 nan 8.310 nan 0.000 0.459 242 E N 0.408 120.585 120.200 -0.039 0.000 2.077 242 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 242 E C 2.114 178.687 176.600 -0.045 0.000 0.989 242 E CA 1.259 57.637 56.400 -0.036 0.000 0.800 242 E CB -0.175 29.505 29.700 -0.033 0.000 0.746 242 E HN 0.454 nan 8.360 nan 0.000 0.452 243 I N 1.086 121.618 120.570 -0.064 0.000 2.163 243 I HA -0.268 3.900 4.170 -0.003 0.000 0.243 243 I C 2.400 178.479 176.117 -0.063 0.000 1.085 243 I CA 1.406 62.662 61.300 -0.073 0.000 1.347 243 I CB -0.841 37.092 38.000 -0.111 0.000 1.044 243 I HN 0.167 nan 8.210 nan 0.000 0.408 244 I N 0.566 121.098 120.570 -0.063 0.000 2.179 244 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 244 I C 2.576 178.668 176.117 -0.041 0.000 1.088 244 I CA 1.483 62.751 61.300 -0.054 0.000 1.357 244 I CB -0.239 37.730 38.000 -0.052 0.000 1.051 244 I HN 0.099 nan 8.210 nan 0.000 0.409 245 I N 0.610 121.159 120.570 -0.036 0.000 2.163 245 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 245 I C 2.764 178.865 176.117 -0.027 0.000 1.085 245 I CA 1.474 62.757 61.300 -0.028 0.000 1.347 245 I CB -0.466 37.520 38.000 -0.023 0.000 1.044 245 I HN 0.203 nan 8.210 nan 0.000 0.408 246 A N 0.676 123.478 122.820 -0.029 0.000 1.933 246 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 246 A C 2.375 179.943 177.584 -0.026 0.000 1.175 246 A CA 1.447 53.468 52.037 -0.026 0.000 0.628 246 A CB -0.559 18.425 19.000 -0.028 0.000 0.814 246 A HN 0.311 nan 8.150 nan 0.000 0.444 247 R N -0.160 120.321 120.500 -0.032 0.000 2.083 247 R HA -0.116 4.223 4.340 -0.003 0.000 0.237 247 R C 2.110 178.394 176.300 -0.026 0.000 1.137 247 R CA 1.579 57.661 56.100 -0.030 0.000 0.951 247 R CB -0.247 30.031 30.300 -0.037 0.000 0.851 247 R HN 0.420 nan 8.270 nan 0.000 0.434 248 K N 0.784 121.168 120.400 -0.027 0.000 2.097 248 K HA -0.150 4.168 4.320 -0.003 0.000 0.205 248 K C 1.938 178.526 176.600 -0.020 0.000 1.050 248 K CA 1.239 57.511 56.287 -0.024 0.000 0.938 248 K CB -0.077 32.408 32.500 -0.024 0.000 0.718 248 K HN 0.354 nan 8.250 nan 0.000 0.442 249 E N 0.821 121.010 120.200 -0.019 0.000 2.085 249 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 249 E C 1.766 178.358 176.600 -0.014 0.000 0.994 249 E CA 1.334 57.725 56.400 -0.015 0.000 0.801 249 E CB 0.110 29.801 29.700 -0.015 0.000 0.743 249 E HN 0.404 nan 8.360 nan 0.000 0.453 250 E N 0.054 120.245 120.200 -0.015 0.000 2.330 250 E HA 0.043 4.391 4.350 -0.003 0.000 0.200 250 E C -0.045 176.547 176.600 -0.013 0.000 0.922 250 E CA -0.019 56.373 56.400 -0.013 0.000 0.935 250 E CB 0.443 30.135 29.700 -0.014 0.000 0.917 250 E HN 0.173 nan 8.360 nan 0.000 0.491 251 E N 1.880 122.071 120.200 -0.015 0.000 2.180 251 E HA 0.120 4.468 4.350 -0.003 0.000 0.283 251 E C -0.590 176.002 176.600 -0.014 0.000 1.061 251 E CA -0.225 56.166 56.400 -0.015 0.000 0.861 251 E CB 1.483 31.172 29.700 -0.018 0.000 1.056 251 E HN -0.058 nan 8.360 nan 0.000 0.407 252 V N 1.342 121.249 119.914 -0.012 0.000 2.260 252 V HA 0.595 4.713 4.120 -0.003 0.000 0.263 252 V C -0.638 175.450 176.094 -0.011 0.000 1.036 252 V CA -0.625 61.668 62.300 -0.012 0.000 0.874 252 V CB -0.237 31.580 31.823 -0.010 0.000 1.116 252 V HN 0.623 nan 8.190 nan 0.000 0.454 253 N N 1.915 120.607 118.700 -0.013 0.000 5.063 253 N HA 0.113 4.851 4.740 -0.003 0.000 0.206 253 N C 0.126 175.627 175.510 -0.015 0.000 1.161 253 N CA -0.049 52.993 53.050 -0.013 0.000 0.748 253 N CB 1.229 39.710 38.487 -0.011 0.000 1.597 253 N HN 0.486 nan 8.380 nan 0.000 0.477 254 K N 0.271 120.663 120.400 -0.015 0.000 2.099 254 K HA 0.259 4.577 4.320 -0.003 0.000 0.203 254 K C -0.576 176.015 176.600 -0.014 0.000 1.047 254 K CA 1.241 57.518 56.287 -0.016 0.000 0.963 254 K CB -0.114 32.376 32.500 -0.017 0.000 0.759 254 K HN 0.583 nan 8.250 nan 0.000 0.451 255 D N 0.323 120.716 120.400 -0.012 0.000 2.341 255 D HA 0.178 4.816 4.640 -0.003 0.000 0.245 255 D C -0.181 176.114 176.300 -0.008 0.000 1.106 255 D CA 0.711 54.705 54.000 -0.010 0.000 0.905 255 D CB 1.208 42.003 40.800 -0.009 0.000 1.202 255 D HN 0.231 nan 8.370 nan 0.000 0.426 256 S N -0.905 114.791 115.700 -0.006 0.000 3.228 256 S HA -0.172 4.296 4.470 -0.003 0.000 0.282 256 S C 0.238 174.834 174.600 -0.007 0.000 1.286 256 S CA 0.924 59.121 58.200 -0.005 0.000 1.066 256 S CB -1.759 61.438 63.200 -0.005 0.000 1.277 256 S HN 0.643 nan 8.310 nan 0.000 0.661 257 S N 0.599 116.294 115.700 -0.009 0.000 2.578 257 S HA 0.652 5.120 4.470 -0.003 0.000 0.283 257 S C 0.111 174.706 174.600 -0.008 0.000 1.195 257 S CA -0.603 57.590 58.200 -0.012 0.000 1.050 257 S CB 1.504 64.694 63.200 -0.016 0.000 1.012 257 S HN 0.197 nan 8.310 nan 0.000 0.511 258 T N 2.621 117.170 114.554 -0.010 0.000 2.916 258 T HA 0.294 4.642 4.350 -0.003 0.000 0.303 258 T C 0.169 174.868 174.700 -0.003 0.000 1.025 258 T CA 0.034 62.132 62.100 -0.004 0.000 1.142 258 T CB 0.684 69.545 68.868 -0.010 0.000 0.947 258 T HN 0.709 nan 8.240 nan 0.000 0.544 259 S N 3.141 118.848 115.700 0.012 0.000 2.566 259 S HA 0.552 5.020 4.470 -0.003 0.000 0.324 259 S C -1.070 173.555 174.600 0.042 0.000 1.081 259 S CA -0.851 57.360 58.200 0.018 0.000 1.105 259 S CB 0.174 63.386 63.200 0.020 0.000 0.981 259 S HN 0.841 nan 8.310 nan 0.000 0.464 260 D N 3.345 123.766 120.400 0.034 0.000 2.825 260 D HA 0.145 4.783 4.640 -0.003 0.000 0.327 260 D C 0.808 177.135 176.300 0.045 0.000 1.277 260 D CA -0.803 53.233 54.000 0.060 0.000 0.950 260 D CB -0.162 40.673 40.800 0.057 0.000 1.438 260 D HN 0.385 nan 8.370 nan 0.000 0.526 261 L N 0.042 121.304 121.223 0.064 0.000 2.012 261 L HA -0.018 4.320 4.340 -0.003 0.000 0.210 261 L C 2.099 178.971 176.870 0.003 0.000 1.073 261 L CA 1.694 56.562 54.840 0.046 0.000 0.748 261 L CB -1.130 40.978 42.059 0.082 0.000 0.891 261 L HN 0.565 nan 8.230 nan 0.000 0.431 262 L N -0.458 120.752 121.223 -0.021 0.000 1.989 262 L HA -0.212 4.127 4.340 -0.003 0.000 0.211 262 L C 2.788 179.617 176.870 -0.068 0.000 1.071 262 L CA 2.393 57.193 54.840 -0.068 0.000 0.749 262 L CB -1.172 40.816 42.059 -0.118 0.000 0.890 262 L HN 0.624 nan 8.230 nan 0.000 0.431 263 S N -1.031 114.636 115.700 -0.054 0.000 2.368 263 S HA -0.078 4.390 4.470 -0.003 0.000 0.225 263 S C 2.136 176.695 174.600 -0.069 0.000 1.030 263 S CA 0.797 58.962 58.200 -0.058 0.000 0.999 263 S CB -1.668 61.507 63.200 -0.041 0.000 0.844 263 S HN 0.520 nan 8.310 nan 0.000 0.459 264 G N 2.096 110.865 108.800 -0.051 0.000 2.446 264 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.217 264 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.217 264 G C 1.482 176.312 174.900 -0.118 0.000 1.168 264 G CA 1.027 46.090 45.100 -0.061 0.000 0.771 264 G HN 0.519 nan 8.290 nan 0.000 0.551 265 L N -0.091 121.065 121.223 -0.112 0.000 2.141 265 L HA 0.081 4.419 4.340 -0.003 0.000 0.209 265 L C 2.794 179.520 176.870 -0.240 0.000 1.094 265 L CA 0.238 54.971 54.840 -0.178 0.000 0.763 265 L CB -0.304 41.690 42.059 -0.108 0.000 0.908 265 L HN 0.157 nan 8.230 nan 0.000 0.437 266 L N -0.383 120.738 121.223 -0.170 0.000 2.191 266 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 266 L C 2.536 179.289 176.870 -0.194 0.000 1.103 266 L CA 1.359 56.100 54.840 -0.164 0.000 0.769 266 L CB -0.392 41.599 42.059 -0.113 0.000 0.908 266 L HN 0.377 nan 8.230 nan 0.000 0.438 267 S N -0.840 114.738 115.700 -0.202 0.000 2.593 267 S HA 0.251 4.719 4.470 -0.003 0.000 0.217 267 S C 0.913 175.328 174.600 -0.308 0.000 0.966 267 S CA -0.121 57.958 58.200 -0.201 0.000 0.914 267 S CB -0.131 62.986 63.200 -0.138 0.000 0.776 267 S HN 0.191 nan 8.310 nan 0.000 0.523 268 A N 1.298 123.811 122.820 -0.512 0.000 2.425 268 A HA 0.613 4.931 4.320 -0.003 0.000 0.249 268 A C -0.212 176.928 177.584 -0.740 0.000 1.084 268 A CA -0.387 51.088 52.037 -0.936 0.000 0.781 268 A CB 0.470 18.333 19.000 -1.896 0.000 1.019 268 A HN 0.460 nan 8.150 nan 0.000 0.490 269 V N 3.417 123.025 119.914 -0.511 0.000 2.483 269 V HA 0.259 4.377 4.120 -0.003 0.000 0.297 269 V C -0.508 175.586 176.094 0.000 0.000 1.027 269 V CA -0.496 61.661 62.300 -0.239 0.000 0.855 269 V CB 0.777 32.549 31.823 -0.085 0.000 0.995 269 V HN 0.859 nan 8.190 nan 0.000 0.424 270 Y N 2.932 123.324 120.300 0.153 0.000 2.321 270 Y HA 0.105 4.654 4.550 -0.003 0.000 0.353 270 Y C 1.915 177.896 175.900 0.136 0.000 1.276 270 Y CA -0.054 58.183 58.100 0.228 0.000 1.545 270 Y CB 0.547 39.094 38.460 0.146 0.000 1.377 270 Y HN 0.505 nan 8.280 nan 0.000 0.650 271 R N 0.383 121.057 120.500 0.291 0.000 2.152 271 R HA -0.144 4.194 4.340 -0.003 0.000 0.232 271 R C 1.049 177.420 176.300 0.117 0.000 1.117 271 R CA 1.406 57.596 56.100 0.150 0.000 0.981 271 R CB -0.350 30.004 30.300 0.091 0.000 0.870 271 R HN 0.732 nan 8.270 nan 0.000 0.451 272 D N -0.624 119.856 120.400 0.133 0.000 2.352 272 D HA -0.005 4.633 4.640 -0.003 0.000 0.232 272 D C 1.114 177.471 176.300 0.094 0.000 1.055 272 D CA 0.864 54.917 54.000 0.089 0.000 0.891 272 D CB 0.055 40.891 40.800 0.060 0.000 0.897 272 D HN 0.279 nan 8.370 nan 0.000 0.529 273 G N -0.032 108.836 108.800 0.114 0.000 2.179 273 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 273 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 273 G C 0.455 175.402 174.900 0.079 0.000 0.977 273 G CA 0.629 45.777 45.100 0.080 0.000 0.641 273 G HN 0.831 nan 8.290 nan 0.000 0.533 274 T N -0.435 114.202 114.554 0.138 0.000 2.928 274 T HA 0.736 5.084 4.350 -0.003 0.000 0.284 274 T C -2.284 172.466 174.700 0.082 0.000 1.008 274 T CA -1.505 60.672 62.100 0.129 0.000 1.057 274 T CB 3.125 72.097 68.868 0.174 0.000 1.018 274 T HN 0.163 nan 8.240 nan 0.000 0.493 275 P HA 0.249 nan 4.420 nan 0.000 0.279 275 P C -0.202 177.009 177.300 -0.149 0.000 1.252 275 P CA -0.838 62.173 63.100 -0.148 0.000 0.811 275 P CB 0.711 32.350 31.700 -0.102 0.000 1.035 276 M N 1.526 120.905 119.600 -0.368 0.000 2.251 276 M HA 0.026 4.504 4.480 -0.003 0.000 0.343 276 M C 0.948 177.227 176.300 -0.035 0.000 1.245 276 M CA 0.521 55.706 55.300 -0.192 0.000 1.061 276 M CB 0.242 32.662 32.600 -0.300 0.000 1.723 276 M HN 0.431 nan 8.290 nan 0.000 0.449 277 S N 4.030 119.773 115.700 0.072 0.000 2.603 277 S HA 0.152 4.621 4.470 -0.003 0.000 0.268 277 S C 1.055 175.683 174.600 0.047 0.000 1.317 277 S CA -0.943 57.299 58.200 0.069 0.000 1.012 277 S CB 0.948 64.222 63.200 0.123 0.000 0.926 277 S HN 0.901 nan 8.310 nan 0.000 0.539 278 L N 1.150 122.396 121.223 0.039 0.000 2.079 278 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 278 L C 2.690 179.597 176.870 0.061 0.000 1.081 278 L CA 2.187 57.042 54.840 0.026 0.000 0.752 278 L CB -0.788 41.284 42.059 0.022 0.000 0.896 278 L HN 1.013 nan 8.230 nan 0.000 0.433 279 H N 0.232 119.311 119.070 0.016 0.000 2.319 279 H HA -0.241 4.313 4.556 -0.004 0.000 0.297 279 H C 1.923 177.274 175.328 0.038 0.000 1.097 279 H CA 2.341 58.406 56.048 0.029 0.000 1.285 279 H CB 0.220 30.004 29.762 0.036 0.000 1.368 279 H HN 0.508 nan 8.280 nan 0.000 0.495 280 E N -0.162 120.041 120.200 0.005 0.000 2.047 280 E HA -0.101 4.248 4.350 -0.003 0.000 0.191 280 E C 2.591 179.159 176.600 -0.052 0.000 0.987 280 E CA 1.080 57.462 56.400 -0.029 0.000 0.799 280 E CB 0.143 29.908 29.700 0.108 0.000 0.752 280 E HN 0.212 nan 8.360 nan 0.000 0.449 281 V N 1.197 121.090 119.914 -0.035 0.000 2.332 281 V HA -0.338 3.780 4.120 -0.003 0.000 0.248 281 V C 2.517 178.585 176.094 -0.044 0.000 1.055 281 V CA 1.739 64.010 62.300 -0.047 0.000 1.038 281 V CB -0.508 31.279 31.823 -0.060 0.000 0.651 281 V HN 0.566 nan 8.190 nan 0.000 0.450 282 C N 1.101 120.371 119.300 -0.049 0.000 2.413 282 C HA -0.133 4.325 4.460 -0.003 0.000 0.276 282 C C 2.989 177.967 174.990 -0.021 0.000 1.236 282 C CA 1.178 60.176 59.018 -0.032 0.000 1.735 282 C CB -1.576 26.145 27.740 -0.031 0.000 2.031 282 C HN 0.625 nan 8.230 nan 0.000 0.474 283 G N 0.124 108.870 108.800 -0.090 0.000 2.422 283 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.218 283 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.218 283 G C 1.524 176.392 174.900 -0.053 0.000 1.146 283 G CA 1.130 46.194 45.100 -0.060 0.000 0.769 283 G HN 0.452 nan 8.290 nan 0.000 0.547 284 M N 0.312 119.871 119.600 -0.068 0.000 2.229 284 M HA 0.186 4.664 4.480 -0.003 0.000 0.264 284 M C 2.542 178.843 176.300 0.002 0.000 1.063 284 M CA 0.490 55.747 55.300 -0.073 0.000 1.114 284 M CB -0.896 31.678 32.600 -0.044 0.000 1.387 284 M HN 0.238 nan 8.290 nan 0.000 0.420 285 I N -0.762 119.838 120.570 0.049 0.000 2.252 285 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 285 I C 2.319 178.571 176.117 0.224 0.000 1.102 285 I CA 0.809 62.191 61.300 0.136 0.000 1.385 285 I CB -0.423 37.647 38.000 0.117 0.000 1.064 285 I HN 0.000 nan 8.210 nan 0.000 0.414 286 V N 1.181 121.222 119.914 0.211 0.000 2.255 286 V HA -0.336 3.782 4.120 -0.003 0.000 0.247 286 V C 2.765 179.044 176.094 0.308 0.000 1.051 286 V CA 2.122 64.601 62.300 0.297 0.000 1.018 286 V CB -1.116 30.872 31.823 0.274 0.000 0.641 286 V HN 0.506 nan 8.190 nan 0.000 0.445 287 A N 0.095 123.000 122.820 0.141 0.000 1.873 287 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 287 A C 2.457 180.130 177.584 0.149 0.000 1.193 287 A CA 2.647 54.683 52.037 -0.001 0.000 0.629 287 A CB -1.068 17.681 19.000 -0.418 0.000 0.826 287 A HN 0.620 nan 8.150 nan 0.000 0.447 288 A N -1.137 121.757 122.820 0.125 0.000 1.883 288 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 288 A C 2.185 179.914 177.584 0.241 0.000 1.186 288 A CA 2.282 54.416 52.037 0.163 0.000 0.624 288 A CB -0.469 18.597 19.000 0.111 0.000 0.822 288 A HN 0.466 nan 8.150 nan 0.000 0.444 289 M N -2.224 117.556 119.600 0.300 0.000 2.236 289 M HA 0.101 4.580 4.480 -0.003 0.000 0.266 289 M C 2.098 178.565 176.300 0.278 0.000 1.070 289 M CA 0.822 56.314 55.300 0.320 0.000 1.137 289 M CB -1.528 31.396 32.600 0.541 0.000 1.378 289 M HN 0.519 nan 8.290 nan 0.000 0.426 290 F N 1.404 121.476 119.950 0.203 0.000 2.102 290 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 290 F C 2.409 178.385 175.800 0.292 0.000 1.105 290 F CA 1.677 59.822 58.000 0.242 0.000 1.239 290 F CB -0.097 39.082 39.000 0.299 0.000 0.991 290 F HN 0.144 nan 8.300 nan 0.000 0.474 291 A N 0.223 123.399 122.820 0.593 0.000 1.865 291 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 291 A C 2.402 180.186 177.584 0.333 0.000 1.191 291 A CA 1.932 54.255 52.037 0.478 0.000 0.623 291 A CB -1.825 17.391 19.000 0.359 0.000 0.826 291 A HN 0.506 nan 8.150 nan 0.000 0.444 292 G N -1.287 107.666 108.800 0.255 0.000 2.421 292 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.217 292 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.217 292 G C 1.565 176.499 174.900 0.056 0.000 1.143 292 G CA 1.263 46.474 45.100 0.185 0.000 0.784 292 G HN 0.566 nan 8.290 nan 0.000 0.541 293 Q N 0.785 120.550 119.800 -0.059 0.000 1.975 293 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 293 Q C 2.271 178.075 176.000 -0.328 0.000 0.990 293 Q CA 2.244 57.867 55.803 -0.300 0.000 0.845 293 Q CB -0.570 27.819 28.738 -0.582 0.000 0.913 293 Q HN 0.681 nan 8.270 nan 0.000 0.420 294 H N -0.875 118.142 119.070 -0.088 0.000 2.307 294 H HA 0.012 4.566 4.556 -0.003 0.000 0.303 294 H C 2.170 177.500 175.328 0.004 0.000 1.073 294 H CA 2.031 58.036 56.048 -0.072 0.000 1.338 294 H CB -0.861 28.842 29.762 -0.098 0.000 1.389 294 H HN 0.550 nan 8.280 nan 0.000 0.503 295 T N -1.318 113.348 114.554 0.186 0.000 2.684 295 T HA -0.195 4.153 4.350 -0.003 0.000 0.267 295 T C 2.203 176.981 174.700 0.129 0.000 1.036 295 T CA 1.676 63.880 62.100 0.174 0.000 1.148 295 T CB -0.682 68.314 68.868 0.213 0.000 0.863 295 T HN 0.234 nan 8.240 nan 0.000 0.436 296 S N 1.508 117.258 115.700 0.083 0.000 2.383 296 S HA -0.036 4.432 4.470 -0.003 0.000 0.227 296 S C 2.532 177.129 174.600 -0.006 0.000 1.026 296 S CA 1.067 59.289 58.200 0.037 0.000 0.981 296 S CB -0.543 62.638 63.200 -0.032 0.000 0.818 296 S HN 0.605 nan 8.310 nan 0.000 0.472 297 S N 1.785 117.458 115.700 -0.045 0.000 2.353 297 S HA -0.026 4.442 4.470 -0.003 0.000 0.222 297 S C 1.819 176.385 174.600 -0.057 0.000 1.035 297 S CA 1.174 59.323 58.200 -0.084 0.000 1.025 297 S CB -0.417 62.709 63.200 -0.123 0.000 0.902 297 S HN 0.403 nan 8.310 nan 0.000 0.440 298 I N 1.197 121.762 120.570 -0.008 0.000 2.252 298 I HA -0.175 3.994 4.170 -0.003 0.000 0.245 298 I C 2.527 178.708 176.117 0.107 0.000 1.102 298 I CA 1.112 62.410 61.300 -0.003 0.000 1.385 298 I CB -0.700 37.352 38.000 0.087 0.000 1.064 298 I HN 0.266 nan 8.210 nan 0.000 0.414 299 T N 0.046 114.700 114.554 0.167 0.000 2.708 299 T HA -0.179 4.169 4.350 -0.003 0.000 0.266 299 T C 1.910 176.716 174.700 0.176 0.000 1.037 299 T CA 2.117 64.353 62.100 0.227 0.000 1.146 299 T CB -0.403 68.581 68.868 0.193 0.000 0.865 299 T HN 0.378 nan 8.240 nan 0.000 0.435 300 T N 1.900 116.503 114.554 0.081 0.000 2.684 300 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 300 T C 2.289 176.995 174.700 0.010 0.000 1.036 300 T CA 1.776 63.901 62.100 0.041 0.000 1.148 300 T CB -0.843 68.008 68.868 -0.027 0.000 0.863 300 T HN 0.411 nan 8.240 nan 0.000 0.436 301 T N 0.534 115.050 114.554 -0.062 0.000 2.652 301 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 301 T C 1.633 176.246 174.700 -0.146 0.000 1.039 301 T CA 1.443 63.444 62.100 -0.165 0.000 1.153 301 T CB -0.630 68.070 68.868 -0.279 0.000 0.863 301 T HN 0.548 nan 8.240 nan 0.000 0.428 302 W N 1.342 122.574 121.300 -0.112 0.000 2.338 302 W HA -0.148 4.510 4.660 -0.003 0.000 0.304 302 W C 3.068 179.478 176.519 -0.182 0.000 1.212 302 W CA 0.676 57.907 57.345 -0.189 0.000 1.264 302 W CB -0.422 29.015 29.460 -0.037 0.000 1.142 302 W HN 0.166 nan 8.180 nan 0.000 0.512 303 S N 0.293 116.141 115.700 0.248 0.000 2.359 303 S HA -0.260 4.208 4.470 -0.003 0.000 0.224 303 S C 1.739 176.395 174.600 0.094 0.000 1.035 303 S CA 1.739 60.061 58.200 0.204 0.000 1.018 303 S CB -0.585 62.757 63.200 0.237 0.000 0.876 303 S HN 0.227 nan 8.310 nan 0.000 0.448 304 M N 0.679 120.333 119.600 0.091 0.000 2.086 304 M HA -0.096 4.382 4.480 -0.003 0.000 0.261 304 M C 2.061 178.361 176.300 0.000 0.000 1.067 304 M CA 1.387 56.747 55.300 0.099 0.000 1.116 304 M CB -0.732 31.789 32.600 -0.132 0.000 1.348 304 M HN 0.256 nan 8.290 nan 0.000 0.407 305 L N -0.937 120.205 121.223 -0.136 0.000 2.012 305 L HA -0.269 4.069 4.340 -0.003 0.000 0.210 305 L C 2.686 179.435 176.870 -0.202 0.000 1.073 305 L CA 1.195 55.926 54.840 -0.181 0.000 0.748 305 L CB -1.143 40.756 42.059 -0.267 0.000 0.891 305 L HN 0.373 nan 8.230 nan 0.000 0.431 306 H N -0.166 118.725 119.070 -0.298 0.000 2.326 306 H HA -0.095 4.459 4.556 -0.003 0.000 0.301 306 H C 2.411 177.521 175.328 -0.363 0.000 1.081 306 H CA 1.422 57.093 56.048 -0.627 0.000 1.334 306 H CB -0.274 28.369 29.762 -1.865 0.000 1.385 306 H HN 0.303 nan 8.280 nan 0.000 0.504 307 L N 0.897 122.041 121.223 -0.132 0.000 2.201 307 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 307 L C 2.619 179.570 176.870 0.136 0.000 1.105 307 L CA 1.030 55.879 54.840 0.015 0.000 0.775 307 L CB -0.260 41.744 42.059 -0.093 0.000 0.913 307 L HN 0.300 nan 8.230 nan 0.000 0.440 308 M N -2.305 117.424 119.600 0.216 0.000 2.541 308 M HA 0.051 4.529 4.480 -0.003 0.000 0.252 308 M C 0.780 177.188 176.300 0.180 0.000 1.125 308 M CA 0.389 55.851 55.300 0.271 0.000 1.091 308 M CB -0.417 32.371 32.600 0.313 0.000 1.420 308 M HN 0.029 nan 8.290 nan 0.000 0.486 309 H N 2.257 121.374 119.070 0.078 0.000 2.629 309 H HA 0.235 4.789 4.556 -0.003 0.000 0.357 309 H C -2.002 173.381 175.328 0.092 0.000 1.121 309 H CA -0.822 55.268 56.048 0.070 0.000 1.406 309 H CB 1.008 30.803 29.762 0.056 0.000 1.456 309 H HN -0.080 nan 8.280 nan 0.000 0.579 310 P HA -0.114 nan 4.420 nan 0.000 0.218 310 P C 0.917 178.230 177.300 0.022 0.000 1.149 310 P CA 1.811 64.794 63.100 -0.195 0.000 0.817 310 P CB 0.018 31.558 31.700 -0.267 0.000 0.785 311 A N -0.330 122.628 122.820 0.229 0.000 2.139 311 A HA -0.177 4.142 4.320 -0.003 0.000 0.221 311 A C 1.519 179.271 177.584 0.280 0.000 1.159 311 A CA 1.581 53.806 52.037 0.314 0.000 0.662 311 A CB -0.945 18.306 19.000 0.419 0.000 0.796 311 A HN 0.190 nan 8.150 nan 0.000 0.463 312 N N -0.717 118.166 118.700 0.305 0.000 2.338 312 N HA 0.174 4.912 4.740 -0.003 0.000 0.251 312 N C 0.936 176.578 175.510 0.221 0.000 1.199 312 N CA 0.094 53.367 53.050 0.372 0.000 0.879 312 N CB 0.811 39.613 38.487 0.525 0.000 1.159 312 N HN 0.160 nan 8.380 nan 0.000 0.514 313 V N 1.772 121.752 119.914 0.110 0.000 2.324 313 V HA -0.314 3.805 4.120 -0.003 0.000 0.250 313 V C 2.534 178.635 176.094 0.012 0.000 1.060 313 V CA 2.037 64.372 62.300 0.058 0.000 1.042 313 V CB -0.357 31.482 31.823 0.026 0.000 0.650 313 V HN 0.494 nan 8.190 nan 0.000 0.450 314 K N -0.974 119.381 120.400 -0.075 0.000 2.147 314 K HA -0.223 4.096 4.320 -0.003 0.000 0.205 314 K C 2.000 178.502 176.600 -0.162 0.000 1.049 314 K CA 1.871 58.056 56.287 -0.169 0.000 0.936 314 K CB -0.441 31.906 32.500 -0.255 0.000 0.722 314 K HN 0.503 nan 8.250 nan 0.000 0.446 315 H N 0.706 119.865 119.070 0.148 0.000 2.363 315 H HA -0.046 4.509 4.556 -0.003 0.000 0.301 315 H C 2.128 177.592 175.328 0.226 0.000 1.074 315 H CA 1.267 57.491 56.048 0.294 0.000 1.354 315 H CB -0.255 29.816 29.762 0.514 0.000 1.397 315 H HN 0.181 nan 8.280 nan 0.000 0.516 316 L N 1.789 123.152 121.223 0.233 0.000 2.083 316 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 316 L C 2.451 179.324 176.870 0.005 0.000 1.083 316 L CA 2.020 56.894 54.840 0.056 0.000 0.752 316 L CB -0.660 41.413 42.059 0.023 0.000 0.899 316 L HN 0.355 nan 8.230 nan 0.000 0.433 317 E N -0.529 119.666 120.200 -0.009 0.000 2.106 317 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 317 E C 2.023 178.550 176.600 -0.121 0.000 0.984 317 E CA 1.116 57.483 56.400 -0.054 0.000 0.806 317 E CB -0.294 29.373 29.700 -0.056 0.000 0.750 317 E HN 0.499 nan 8.360 nan 0.000 0.458 318 A N 1.286 123.978 122.820 -0.213 0.000 1.902 318 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 318 A C 2.213 179.576 177.584 -0.367 0.000 1.181 318 A CA 1.430 53.180 52.037 -0.479 0.000 0.623 318 A CB -0.734 17.634 19.000 -1.053 0.000 0.818 318 A HN 0.411 nan 8.150 nan 0.000 0.443 319 L N -0.339 120.847 121.223 -0.060 0.000 2.017 319 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 319 L C 2.455 179.328 176.870 0.005 0.000 1.073 319 L CA 1.787 56.717 54.840 0.150 0.000 0.745 319 L CB -0.517 41.643 42.059 0.169 0.000 0.894 319 L HN 0.268 nan 8.230 nan 0.000 0.432 320 R N -0.154 120.329 120.500 -0.027 0.000 2.091 320 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 320 R C 2.345 178.598 176.300 -0.079 0.000 1.136 320 R CA 1.384 57.469 56.100 -0.025 0.000 0.959 320 R CB -0.557 29.741 30.300 -0.002 0.000 0.856 320 R HN 0.409 nan 8.270 nan 0.000 0.437 321 K N 1.283 121.622 120.400 -0.101 0.000 2.032 321 K HA -0.220 4.099 4.320 -0.003 0.000 0.209 321 K C 1.937 178.443 176.600 -0.157 0.000 1.048 321 K CA 1.622 57.837 56.287 -0.119 0.000 0.927 321 K CB -0.109 32.316 32.500 -0.126 0.000 0.712 321 K HN 0.194 nan 8.250 nan 0.000 0.441 322 E N 0.777 120.883 120.200 -0.156 0.000 2.097 322 E HA -0.202 4.147 4.350 -0.003 0.000 0.196 322 E C 1.859 178.160 176.600 -0.499 0.000 1.000 322 E CA 1.913 58.207 56.400 -0.177 0.000 0.804 322 E CB -0.181 29.505 29.700 -0.024 0.000 0.740 322 E HN 0.565 nan 8.360 nan 0.000 0.454 323 I N -2.469 117.770 120.570 -0.551 0.000 3.883 323 I HA 0.176 4.344 4.170 -0.003 0.000 0.326 323 I C 1.880 177.628 176.117 -0.614 0.000 1.283 323 I CA 0.118 60.790 61.300 -1.046 0.000 1.161 323 I CB 0.053 37.807 38.000 -0.410 0.000 1.012 323 I HN 0.031 nan 8.210 nan 0.000 0.421 324 E N 2.259 122.258 120.200 -0.336 0.000 2.085 324 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 324 E C 1.424 177.980 176.600 -0.072 0.000 0.994 324 E CA 1.535 57.851 56.400 -0.140 0.000 0.801 324 E CB 0.121 29.765 29.700 -0.093 0.000 0.743 324 E HN 0.678 nan 8.360 nan 0.000 0.453 325 E N -0.486 119.671 120.200 -0.072 0.000 2.463 325 E HA 0.090 4.438 4.350 -0.003 0.000 0.193 325 E C -0.222 176.512 176.600 0.224 0.000 1.041 325 E CA -0.433 56.004 56.400 0.063 0.000 0.879 325 E CB 0.206 29.945 29.700 0.065 0.000 0.997 325 E HN 0.223 nan 8.360 nan 0.000 0.478 326 F N 2.992 122.976 119.950 0.056 0.000 2.553 326 F HA 0.066 4.591 4.527 -0.003 0.000 0.356 326 F C -1.278 174.557 175.800 0.057 0.000 1.142 326 F CA -2.195 55.841 58.000 0.060 0.000 1.322 326 F CB 0.082 39.126 39.000 0.073 0.000 1.126 326 F HN -0.046 nan 8.300 nan 0.000 0.599 327 P HA 0.035 nan 4.420 nan 0.000 0.272 327 P C -0.060 177.325 177.300 0.141 0.000 1.240 327 P CA -0.153 63.030 63.100 0.138 0.000 0.791 327 P CB 0.614 32.363 31.700 0.081 0.000 0.978 328 A N 1.278 124.163 122.820 0.107 0.000 1.940 328 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 328 A C 1.148 178.789 177.584 0.095 0.000 1.176 328 A CA 1.364 53.463 52.037 0.103 0.000 0.631 328 A CB -0.920 18.127 19.000 0.079 0.000 0.814 328 A HN 0.680 nan 8.150 nan 0.000 0.446 329 Q N 0.503 120.346 119.800 0.073 0.000 2.441 329 Q HA 0.482 4.820 4.340 -0.003 0.000 0.234 329 Q C -1.024 174.998 176.000 0.037 0.000 1.078 329 Q CA -0.416 55.421 55.803 0.056 0.000 0.907 329 Q CB 0.864 29.625 28.738 0.039 0.000 1.269 329 Q HN 0.501 nan 8.270 nan 0.000 0.502 330 L N 3.120 124.364 121.223 0.035 0.000 2.543 330 L HA -0.071 4.267 4.340 -0.003 0.000 0.285 330 L C 0.464 177.320 176.870 -0.024 0.000 1.236 330 L CA 0.312 55.132 54.840 -0.033 0.000 0.871 330 L CB -0.149 41.897 42.059 -0.021 0.000 1.121 330 L HN 0.697 nan 8.230 nan 0.000 0.501 331 N N 0.632 119.294 118.700 -0.063 0.000 2.545 331 N HA 0.125 4.863 4.740 -0.003 0.000 0.289 331 N C 0.482 176.011 175.510 0.033 0.000 1.279 331 N CA -0.838 52.219 53.050 0.012 0.000 0.824 331 N CB 0.298 38.800 38.487 0.025 0.000 1.395 331 N HN 0.476 nan 8.380 nan 0.000 0.526 332 Y N 0.373 120.665 120.300 -0.014 0.000 2.069 332 Y HA -0.305 4.243 4.550 -0.003 0.000 0.278 332 Y C 1.429 177.325 175.900 -0.008 0.000 1.175 332 Y CA 2.228 60.340 58.100 0.019 0.000 1.134 332 Y CB -0.336 38.146 38.460 0.037 0.000 0.965 332 Y HN 0.563 nan 8.280 nan 0.000 0.498 333 N N 0.190 118.966 118.700 0.127 0.000 2.120 333 N HA -0.201 4.537 4.740 -0.003 0.000 0.188 333 N C 1.328 176.766 175.510 -0.120 0.000 1.024 333 N CA 1.344 54.409 53.050 0.025 0.000 0.852 333 N CB -0.465 38.078 38.487 0.094 0.000 1.003 333 N HN 0.499 nan 8.380 nan 0.000 0.424 334 N N 1.232 119.790 118.700 -0.236 0.000 2.036 334 N HA -0.116 4.622 4.740 -0.003 0.000 0.195 334 N C 1.960 177.263 175.510 -0.344 0.000 1.037 334 N CA 0.953 53.674 53.050 -0.548 0.000 0.855 334 N CB -0.658 37.206 38.487 -1.038 0.000 1.033 334 N HN 0.081 nan 8.380 nan 0.000 0.423 335 V N 0.426 120.195 119.914 -0.241 0.000 2.535 335 V HA -0.028 4.090 4.120 -0.003 0.000 0.246 335 V C 2.158 178.190 176.094 -0.104 0.000 1.045 335 V CA 1.010 63.242 62.300 -0.113 0.000 1.058 335 V CB -0.258 31.513 31.823 -0.087 0.000 0.689 335 V HN 0.132 nan 8.190 nan 0.000 0.461 336 M N -0.287 119.174 119.600 -0.232 0.000 2.287 336 M HA 0.010 4.489 4.480 -0.003 0.000 0.266 336 M C 1.380 177.606 176.300 -0.123 0.000 1.079 336 M CA 1.550 56.702 55.300 -0.248 0.000 1.146 336 M CB -0.238 31.982 32.600 -0.633 0.000 1.374 336 M HN 0.244 nan 8.290 nan 0.000 0.435 337 D N -1.121 119.224 120.400 -0.092 0.000 2.423 337 D HA 0.077 4.715 4.640 -0.003 0.000 0.212 337 D C 0.614 176.943 176.300 0.048 0.000 1.060 337 D CA 0.525 54.519 54.000 -0.009 0.000 0.872 337 D CB 0.270 41.078 40.800 0.013 0.000 1.012 337 D HN 0.426 nan 8.370 nan 0.000 0.503 338 E N -0.237 120.010 120.200 0.079 0.000 2.693 338 E HA 0.277 4.625 4.350 -0.003 0.000 0.214 338 E C 0.353 177.138 176.600 0.308 0.000 0.990 338 E CA -0.021 56.498 56.400 0.198 0.000 1.047 338 E CB 0.915 30.777 29.700 0.270 0.000 1.039 338 E HN 0.025 nan 8.360 nan 0.000 0.475 339 M N 1.578 121.309 119.600 0.218 0.000 3.075 339 M HA 0.178 4.656 4.480 -0.003 0.000 0.340 339 M C -1.966 174.424 176.300 0.150 0.000 1.329 339 M CA -1.343 54.097 55.300 0.233 0.000 0.778 339 M CB 0.874 33.619 32.600 0.241 0.000 1.389 339 M HN -0.085 nan 8.290 nan 0.000 0.499 340 P HA -0.151 nan 4.420 nan 0.000 0.219 340 P C 1.313 178.671 177.300 0.096 0.000 1.150 340 P CA 1.221 64.376 63.100 0.092 0.000 0.814 340 P CB 0.047 31.798 31.700 0.085 0.000 0.787 341 F N 1.801 121.765 119.950 0.024 0.000 2.113 341 F HA -0.008 4.518 4.527 -0.003 0.000 0.297 341 F C 2.443 178.258 175.800 0.025 0.000 1.103 341 F CA 1.484 59.489 58.000 0.008 0.000 1.248 341 F CB -1.022 37.986 39.000 0.012 0.000 0.999 341 F HN -0.091 nan 8.300 nan 0.000 0.475 342 A N -0.135 122.703 122.820 0.029 0.000 1.948 342 A HA -0.292 4.027 4.320 -0.003 0.000 0.220 342 A C 2.194 179.740 177.584 -0.063 0.000 1.177 342 A CA 2.045 54.077 52.037 -0.010 0.000 0.636 342 A CB -1.078 18.006 19.000 0.139 0.000 0.815 342 A HN 0.601 nan 8.150 nan 0.000 0.449 343 E N -0.425 119.754 120.200 -0.035 0.000 2.047 343 E HA -0.188 4.160 4.350 -0.003 0.000 0.191 343 E C 2.240 178.773 176.600 -0.111 0.000 0.987 343 E CA 1.044 57.426 56.400 -0.030 0.000 0.799 343 E CB -0.119 29.580 29.700 -0.001 0.000 0.752 343 E HN 0.592 nan 8.360 nan 0.000 0.449 344 R N -0.203 120.171 120.500 -0.210 0.000 2.105 344 R HA -0.158 4.180 4.340 -0.003 0.000 0.239 344 R C 2.552 178.604 176.300 -0.415 0.000 1.135 344 R CA 1.469 57.376 56.100 -0.321 0.000 0.967 344 R CB -0.530 29.555 30.300 -0.357 0.000 0.861 344 R HN 0.349 nan 8.270 nan 0.000 0.442 345 C N -0.093 118.930 119.300 -0.462 0.000 2.432 345 C HA -0.113 4.345 4.460 -0.003 0.000 0.277 345 C C 2.957 177.988 174.990 0.069 0.000 1.249 345 C CA 0.866 59.743 59.018 -0.236 0.000 1.725 345 C CB -1.017 26.668 27.740 -0.093 0.000 2.028 345 C HN 0.617 nan 8.230 nan 0.000 0.477 346 A N 0.676 123.528 122.820 0.053 0.000 1.877 346 A HA -0.206 4.112 4.320 -0.003 0.000 0.216 346 A C 2.197 179.848 177.584 0.112 0.000 1.186 346 A CA 1.661 53.781 52.037 0.137 0.000 0.620 346 A CB -0.559 18.523 19.000 0.138 0.000 0.822 346 A HN 0.679 nan 8.150 nan 0.000 0.443 347 R N -0.815 119.690 120.500 0.008 0.000 2.096 347 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 347 R C 2.202 178.384 176.300 -0.197 0.000 1.127 347 R CA 1.496 57.551 56.100 -0.075 0.000 0.968 347 R CB -0.224 29.918 30.300 -0.264 0.000 0.861 347 R HN 0.647 nan 8.270 nan 0.000 0.440 348 E N 0.540 120.572 120.200 -0.280 0.000 2.208 348 E HA -0.066 4.282 4.350 -0.003 0.000 0.193 348 E C 1.577 178.096 176.600 -0.135 0.000 0.988 348 E CA 1.277 57.440 56.400 -0.395 0.000 0.828 348 E CB 0.080 29.303 29.700 -0.794 0.000 0.763 348 E HN 0.084 nan 8.360 nan 0.000 0.478 349 S N -0.043 115.778 115.700 0.202 0.000 2.368 349 S HA -0.087 4.381 4.470 -0.003 0.000 0.225 349 S C 1.888 176.509 174.600 0.035 0.000 1.030 349 S CA 1.232 59.603 58.200 0.285 0.000 0.999 349 S CB -0.262 63.182 63.200 0.406 0.000 0.844 349 S HN 0.312 nan 8.310 nan 0.000 0.459 350 I N 0.980 121.598 120.570 0.079 0.000 2.252 350 I HA -0.132 4.036 4.170 -0.003 0.000 0.245 350 I C 2.804 178.974 176.117 0.088 0.000 1.102 350 I CA 0.802 62.143 61.300 0.068 0.000 1.385 350 I CB -0.259 37.773 38.000 0.053 0.000 1.064 350 I HN 0.150 nan 8.210 nan 0.000 0.414 351 R N 1.375 121.907 120.500 0.054 0.000 2.097 351 R HA -0.218 4.120 4.340 -0.003 0.000 0.236 351 R C 2.380 178.535 176.300 -0.242 0.000 1.135 351 R CA 1.942 57.851 56.100 -0.318 0.000 0.934 351 R CB -0.604 29.381 30.300 -0.525 0.000 0.846 351 R HN 0.288 nan 8.270 nan 0.000 0.431 352 R N -0.040 120.324 120.500 -0.225 0.000 2.075 352 R HA -0.075 4.263 4.340 -0.003 0.000 0.232 352 R C -0.201 176.063 176.300 -0.059 0.000 1.126 352 R CA 1.673 57.662 56.100 -0.184 0.000 0.963 352 R CB 0.141 30.350 30.300 -0.151 0.000 0.858 352 R HN 0.200 nan 8.270 nan 0.000 0.435 353 D N 1.267 121.563 120.400 -0.173 0.000 2.513 353 D HA 0.201 4.839 4.640 -0.003 0.000 0.295 353 D C -2.569 173.719 176.300 -0.019 0.000 1.202 353 D CA -1.313 52.577 54.000 -0.184 0.000 0.849 353 D CB 1.594 41.956 40.800 -0.730 0.000 1.116 353 D HN 0.222 nan 8.370 nan 0.000 0.502 354 P HA 0.096 nan 4.420 nan 0.000 0.267 354 P C -2.064 175.296 177.300 0.099 0.000 1.205 354 P CA -0.869 62.264 63.100 0.055 0.000 0.765 354 P CB 1.105 32.783 31.700 -0.037 0.000 0.828 355 P HA 0.018 nan 4.420 nan 0.000 0.221 355 P C 0.147 177.529 177.300 0.137 0.000 1.150 355 P CA 1.222 64.416 63.100 0.157 0.000 0.800 355 P CB 0.222 32.019 31.700 0.162 0.000 0.787 356 L N -0.460 120.817 121.223 0.090 0.000 2.294 356 L HA 0.268 4.606 4.340 -0.003 0.000 0.283 356 L C 1.326 178.217 176.870 0.035 0.000 1.015 356 L CA -0.388 54.503 54.840 0.085 0.000 0.831 356 L CB 1.401 43.520 42.059 0.100 0.000 1.217 356 L HN -0.175 nan 8.230 nan 0.000 0.420 357 L N 2.583 123.844 121.223 0.063 0.000 2.209 357 L HA 0.164 4.502 4.340 -0.003 0.000 0.207 357 L C 0.442 177.314 176.870 0.003 0.000 1.094 357 L CA 0.984 55.855 54.840 0.051 0.000 0.790 357 L CB 0.112 42.250 42.059 0.132 0.000 0.932 357 L HN 0.591 nan 8.230 nan 0.000 0.447 358 M N 0.589 120.185 119.600 -0.007 0.000 2.098 358 M HA 0.397 4.875 4.480 -0.003 0.000 0.265 358 M C -1.494 174.762 176.300 -0.073 0.000 0.940 358 M CA -0.083 55.182 55.300 -0.058 0.000 1.007 358 M CB 1.334 33.903 32.600 -0.051 0.000 1.823 358 M HN -0.163 nan 8.290 nan 0.000 0.453 359 L N 5.237 126.387 121.223 -0.121 0.000 2.292 359 L HA 0.669 5.007 4.340 -0.003 0.000 0.284 359 L C -0.462 176.405 176.870 -0.004 0.000 1.065 359 L CA -0.229 54.590 54.840 -0.035 0.000 0.806 359 L CB 1.308 43.383 42.059 0.026 0.000 1.175 359 L HN 0.715 nan 8.230 nan 0.000 0.431 360 M N 3.547 123.218 119.600 0.118 0.000 2.550 360 M HA 0.604 5.082 4.480 -0.003 0.000 0.292 360 M C -0.930 175.422 176.300 0.088 0.000 1.221 360 M CA -0.796 54.579 55.300 0.125 0.000 0.873 360 M CB 2.887 35.459 32.600 -0.047 0.000 1.727 360 M HN 0.459 nan 8.290 nan 0.000 0.459 361 R N 1.149 121.688 120.500 0.064 0.000 2.808 361 R HA 0.563 4.901 4.340 -0.003 0.000 0.272 361 R C -1.319 174.950 176.300 -0.051 0.000 0.995 361 R CA -1.095 54.954 56.100 -0.084 0.000 0.917 361 R CB 1.929 32.074 30.300 -0.258 0.000 1.217 361 R HN 0.467 nan 8.270 nan 0.000 0.471 362 K N 0.734 121.100 120.400 -0.057 0.000 2.234 362 K HA 0.271 4.589 4.320 -0.003 0.000 0.282 362 K C -0.725 175.856 176.600 -0.032 0.000 1.039 362 K CA -0.358 55.911 56.287 -0.030 0.000 0.928 362 K CB 1.084 33.576 32.500 -0.014 0.000 1.039 362 K HN 0.325 nan 8.250 nan 0.000 0.470 363 V N 6.935 126.839 119.914 -0.017 0.000 2.389 363 V HA 0.078 4.196 4.120 -0.003 0.000 0.264 363 V C 0.776 176.868 176.094 -0.003 0.000 1.049 363 V CA -0.278 62.012 62.300 -0.017 0.000 0.932 363 V CB 1.029 32.849 31.823 -0.003 0.000 1.011 363 V HN 0.855 nan 8.190 nan 0.000 0.475 364 M N 3.394 122.990 119.600 -0.006 0.000 2.465 364 M HA 0.404 4.883 4.480 -0.003 0.000 0.249 364 M C 0.579 176.886 176.300 0.011 0.000 1.130 364 M CA 0.403 55.709 55.300 0.011 0.000 1.067 364 M CB -0.024 32.588 32.600 0.020 0.000 1.394 364 M HN 0.677 nan 8.290 nan 0.000 0.483 365 A N 0.082 122.904 122.820 0.004 0.000 2.574 365 A HA 0.533 4.851 4.320 -0.003 0.000 0.297 365 A C -1.246 176.343 177.584 0.009 0.000 1.062 365 A CA -0.915 51.127 52.037 0.008 0.000 0.686 365 A CB 0.902 19.907 19.000 0.007 0.000 1.285 365 A HN 0.152 nan 8.150 nan 0.000 0.403 366 D N 0.978 121.387 120.400 0.015 0.000 2.571 366 D HA 0.305 4.944 4.640 -0.003 0.000 0.231 366 D C 0.383 176.695 176.300 0.020 0.000 1.133 366 D CA 1.162 55.174 54.000 0.021 0.000 0.862 366 D CB 0.577 41.392 40.800 0.024 0.000 1.179 366 D HN 0.979 nan 8.370 nan 0.000 0.474 367 V N -0.889 119.040 119.914 0.026 0.000 2.876 367 V HA 0.581 4.699 4.120 -0.003 0.000 0.312 367 V C -0.353 175.768 176.094 0.046 0.000 1.085 367 V CA -1.231 61.086 62.300 0.027 0.000 0.945 367 V CB 2.142 33.975 31.823 0.016 0.000 1.017 367 V HN 0.110 nan 8.190 nan 0.000 0.428 368 K N 2.191 122.619 120.400 0.046 0.000 2.205 368 K HA 0.790 5.108 4.320 -0.003 0.000 0.279 368 K C -0.795 175.849 176.600 0.074 0.000 1.027 368 K CA -0.271 56.050 56.287 0.057 0.000 0.932 368 K CB 1.549 34.073 32.500 0.040 0.000 1.032 368 K HN 0.721 nan 8.250 nan 0.000 0.466 369 V N 2.440 122.416 119.914 0.103 0.000 2.610 369 V HA 0.492 4.610 4.120 -0.003 0.000 0.298 369 V C 0.729 176.912 176.094 0.148 0.000 1.067 369 V CA -0.352 62.023 62.300 0.125 0.000 0.894 369 V CB 1.052 32.958 31.823 0.137 0.000 1.015 369 V HN 0.946 nan 8.190 nan 0.000 0.432 370 G N 4.836 113.696 108.800 0.100 0.000 2.672 370 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.324 370 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.324 370 G C 1.110 175.974 174.900 -0.059 0.000 1.286 370 G CA 1.202 46.329 45.100 0.044 0.000 1.004 370 G HN 1.798 nan 8.290 nan 0.000 0.548 371 S N -0.337 115.208 115.700 -0.260 0.000 2.605 371 S HA 0.489 4.958 4.470 -0.003 0.000 0.217 371 S C 0.506 174.816 174.600 -0.483 0.000 0.958 371 S CA 0.416 58.371 58.200 -0.409 0.000 0.919 371 S CB -0.057 62.833 63.200 -0.517 0.000 0.780 371 S HN 0.617 nan 8.310 nan 0.000 0.507 372 Y N -0.040 120.277 120.300 0.028 0.000 2.567 372 Y HA 0.674 5.222 4.550 -0.003 0.000 0.333 372 Y C -0.081 175.834 175.900 0.025 0.000 1.106 372 Y CA -1.424 56.693 58.100 0.028 0.000 1.157 372 Y CB 1.351 39.830 38.460 0.033 0.000 1.277 372 Y HN -0.141 nan 8.280 nan 0.000 0.490 373 V N 2.593 122.633 119.914 0.209 0.000 2.384 373 V HA 0.295 4.413 4.120 -0.003 0.000 0.287 373 V C -0.621 175.537 176.094 0.107 0.000 1.020 373 V CA -0.949 61.424 62.300 0.121 0.000 0.850 373 V CB 1.306 33.177 31.823 0.080 0.000 0.987 373 V HN 0.495 nan 8.190 nan 0.000 0.436 374 V N 8.466 128.428 119.914 0.080 0.000 2.432 374 V HA 0.302 4.420 4.120 -0.003 0.000 0.271 374 V C -1.887 174.228 176.094 0.036 0.000 1.046 374 V CA -1.482 60.847 62.300 0.048 0.000 0.945 374 V CB 1.327 33.172 31.823 0.037 0.000 0.992 374 V HN 0.727 nan 8.190 nan 0.000 0.471 375 P HA 0.186 nan 4.420 nan 0.000 0.278 375 P C -0.444 176.869 177.300 0.021 0.000 1.238 375 P CA -0.790 62.327 63.100 0.028 0.000 0.794 375 P CB 0.874 32.591 31.700 0.028 0.000 0.955 376 K N 1.386 121.797 120.400 0.019 0.000 2.569 376 K HA 0.070 4.388 4.320 -0.003 0.000 0.280 376 K C 1.167 177.777 176.600 0.017 0.000 0.984 376 K CA 1.439 57.735 56.287 0.016 0.000 1.064 376 K CB -0.812 31.698 32.500 0.017 0.000 0.866 376 K HN 0.807 nan 8.250 nan 0.000 0.492 377 G N 2.822 111.632 108.800 0.016 0.000 2.258 377 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.233 377 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.233 377 G C -0.277 174.635 174.900 0.020 0.000 1.006 377 G CA 0.197 45.307 45.100 0.018 0.000 0.620 377 G HN 0.725 nan 8.290 nan 0.000 0.511 378 D N 0.404 120.816 120.400 0.020 0.000 2.357 378 D HA 0.525 5.163 4.640 -0.003 0.000 0.242 378 D C 0.870 177.183 176.300 0.022 0.000 1.153 378 D CA -0.000 54.014 54.000 0.024 0.000 0.918 378 D CB 0.746 41.557 40.800 0.019 0.000 1.181 378 D HN 0.327 nan 8.370 nan 0.000 0.435 379 I N 1.899 122.490 120.570 0.036 0.000 2.342 379 I HA 0.239 4.407 4.170 -0.003 0.000 0.291 379 I C 0.226 176.364 176.117 0.035 0.000 1.010 379 I CA -0.416 60.903 61.300 0.032 0.000 1.308 379 I CB 0.895 38.932 38.000 0.062 0.000 1.400 379 I HN 0.170 nan 8.210 nan 0.000 0.488 380 I N 6.214 126.814 120.570 0.050 0.000 2.498 380 I HA 0.745 4.913 4.170 -0.003 0.000 0.301 380 I C -0.352 175.858 176.117 0.155 0.000 0.984 380 I CA -0.194 61.154 61.300 0.081 0.000 1.204 380 I CB 1.292 39.359 38.000 0.112 0.000 1.362 380 I HN 0.688 nan 8.210 nan 0.000 0.471 381 A N 6.121 128.937 122.820 -0.006 0.000 2.498 381 A HA 0.702 5.020 4.320 -0.003 0.000 0.298 381 A C -1.715 175.499 177.584 -0.617 0.000 1.075 381 A CA -0.487 51.417 52.037 -0.223 0.000 0.714 381 A CB 1.591 20.487 19.000 -0.174 0.000 1.299 381 A HN 0.776 nan 8.150 nan 0.000 0.407 382 C N 0.965 119.648 119.300 -1.029 0.000 2.481 382 C HA 0.783 5.242 4.460 -0.003 0.000 0.324 382 C C 0.022 174.696 174.990 -0.528 0.000 1.170 382 C CA -0.219 58.254 59.018 -0.908 0.000 1.361 382 C CB 0.633 27.416 27.740 -1.595 0.000 1.977 382 C HN 1.054 nan 8.230 nan 0.000 0.459 383 S N 6.140 121.661 115.700 -0.298 0.000 2.461 383 S HA 0.473 4.941 4.470 -0.003 0.000 0.322 383 S C -1.671 172.805 174.600 -0.207 0.000 1.063 383 S CA -1.127 56.959 58.200 -0.189 0.000 1.120 383 S CB 1.203 64.350 63.200 -0.088 0.000 0.968 383 S HN 0.700 nan 8.310 nan 0.000 0.467 384 P HA -0.104 nan 4.420 nan 0.000 0.218 384 P C 1.484 178.473 177.300 -0.519 0.000 1.148 384 P CA 0.460 63.203 63.100 -0.595 0.000 0.822 384 P CB 0.130 31.480 31.700 -0.585 0.000 0.784 385 L N -0.980 120.122 121.223 -0.202 0.000 2.017 385 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 385 L C 2.153 179.056 176.870 0.054 0.000 1.073 385 L CA 1.816 56.631 54.840 -0.042 0.000 0.745 385 L CB -1.426 40.594 42.059 -0.065 0.000 0.894 385 L HN -0.110 nan 8.230 nan 0.000 0.432 386 L N -1.424 119.803 121.223 0.007 0.000 2.027 386 L HA -0.111 4.227 4.340 -0.003 0.000 0.206 386 L C 2.482 179.445 176.870 0.155 0.000 1.074 386 L CA 1.911 56.791 54.840 0.068 0.000 0.745 386 L CB -0.777 41.314 42.059 0.052 0.000 0.898 386 L HN 0.261 nan 8.230 nan 0.000 0.433 387 S N -1.174 114.606 115.700 0.133 0.000 2.383 387 S HA -0.161 4.307 4.470 -0.003 0.000 0.227 387 S C 1.743 176.582 174.600 0.398 0.000 1.026 387 S CA 1.023 59.383 58.200 0.268 0.000 0.981 387 S CB -0.533 62.883 63.200 0.358 0.000 0.818 387 S HN 0.565 nan 8.310 nan 0.000 0.472 388 H N 0.441 119.568 119.070 0.095 0.000 2.561 388 H HA 0.097 4.652 4.556 -0.003 0.000 0.278 388 H C 1.030 176.160 175.328 -0.329 0.000 1.014 388 H CA 0.683 56.572 56.048 -0.264 0.000 1.211 388 H CB -0.202 29.319 29.762 -0.400 0.000 1.365 388 H HN 0.530 nan 8.280 nan 0.000 0.594 389 H N -0.671 118.501 119.070 0.169 0.000 2.592 389 H HA 0.050 4.604 4.556 -0.003 0.000 0.279 389 H C 0.087 175.509 175.328 0.156 0.000 1.089 389 H CA -0.250 55.877 56.048 0.131 0.000 1.150 389 H CB 1.034 30.828 29.762 0.053 0.000 1.575 389 H HN 0.318 nan 8.280 nan 0.000 0.547 390 D N 1.993 122.560 120.400 0.280 0.000 2.401 390 D HA -0.055 4.583 4.640 -0.003 0.000 0.254 390 D C 0.833 177.221 176.300 0.147 0.000 1.192 390 D CA 0.194 54.306 54.000 0.186 0.000 0.885 390 D CB 1.131 42.023 40.800 0.153 0.000 1.147 390 D HN 0.337 nan 8.370 nan 0.000 0.478 391 E N 2.898 123.156 120.200 0.096 0.000 2.274 391 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 391 E C 1.379 177.991 176.600 0.019 0.000 0.996 391 E CA 0.422 56.861 56.400 0.066 0.000 0.840 391 E CB 0.307 30.040 29.700 0.055 0.000 0.772 391 E HN 0.677 nan 8.360 nan 0.000 0.491 392 E N 0.863 121.066 120.200 0.004 0.000 2.028 392 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 392 E C 2.028 178.549 176.600 -0.131 0.000 0.988 392 E CA 0.965 57.346 56.400 -0.032 0.000 0.799 392 E CB 0.010 29.716 29.700 0.010 0.000 0.755 392 E HN 0.155 nan 8.360 nan 0.000 0.447 393 A N 0.051 122.747 122.820 -0.207 0.000 1.930 393 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 393 A C 0.602 177.655 177.584 -0.885 0.000 1.175 393 A CA 0.890 52.592 52.037 -0.557 0.000 0.627 393 A CB -0.059 18.594 19.000 -0.579 0.000 0.815 393 A HN 0.280 nan 8.150 nan 0.000 0.443 394 F N -0.212 119.711 119.950 -0.045 0.000 2.872 394 F HA 0.321 4.846 4.527 -0.003 0.000 0.365 394 F C -2.794 172.970 175.800 -0.060 0.000 1.296 394 F CA -2.288 55.666 58.000 -0.077 0.000 1.199 394 F CB 1.397 40.324 39.000 -0.120 0.000 1.687 394 F HN -0.077 nan 8.300 nan 0.000 0.604 395 P HA -0.016 nan 4.420 nan 0.000 0.268 395 P C 0.140 177.469 177.300 0.048 0.000 1.205 395 P CA 0.394 63.517 63.100 0.039 0.000 0.771 395 P CB 0.695 32.399 31.700 0.008 0.000 0.858 396 E N 2.044 122.273 120.200 0.050 0.000 2.230 396 E HA -0.179 4.169 4.350 -0.003 0.000 0.206 396 E C -1.289 175.338 176.600 0.044 0.000 1.309 396 E CA -0.201 56.228 56.400 0.048 0.000 0.697 396 E CB -0.501 29.222 29.700 0.038 0.000 1.146 396 E HN 0.385 nan 8.360 nan 0.000 0.363 397 P HA -0.138 nan 4.420 nan 0.000 0.226 397 P C 0.900 178.178 177.300 -0.036 0.000 1.153 397 P CA 0.503 63.581 63.100 -0.037 0.000 0.777 397 P CB 0.227 31.874 31.700 -0.090 0.000 0.794 398 R N -0.189 120.362 120.500 0.086 0.000 2.276 398 R HA 0.046 4.384 4.340 -0.003 0.000 0.203 398 R C 1.090 177.424 176.300 0.057 0.000 1.017 398 R CA 0.113 56.274 56.100 0.102 0.000 1.010 398 R CB -0.970 29.398 30.300 0.114 0.000 0.900 398 R HN 0.119 nan 8.270 nan 0.000 0.469 399 R N 0.485 121.009 120.500 0.039 0.000 2.298 399 R HA -0.014 4.324 4.340 -0.003 0.000 0.310 399 R C -1.158 175.155 176.300 0.023 0.000 1.068 399 R CA -0.500 55.631 56.100 0.053 0.000 0.957 399 R CB -0.105 30.224 30.300 0.049 0.000 1.003 399 R HN -0.009 nan 8.270 nan 0.000 0.454 400 W N 5.487 126.668 121.300 -0.198 0.000 2.345 400 W HA 0.251 4.910 4.660 -0.003 0.000 0.308 400 W C -0.740 175.630 176.519 -0.248 0.000 1.273 400 W CA -0.057 57.076 57.345 -0.353 0.000 1.243 400 W CB 0.705 29.757 29.460 -0.680 0.000 1.260 400 W HN 0.526 nan 8.180 nan 0.000 0.509 401 D N 8.554 128.564 120.400 -0.650 0.000 2.323 401 D HA 0.199 4.837 4.640 -0.003 0.000 0.242 401 D C -1.782 174.029 176.300 -0.816 0.000 1.347 401 D CA -1.945 51.692 54.000 -0.606 0.000 0.988 401 D CB 1.776 42.439 40.800 -0.228 0.000 1.314 401 D HN 0.118 nan 8.370 nan 0.000 0.564 402 P HA -0.033 nan 4.420 nan 0.000 0.231 402 P C 0.516 177.562 177.300 -0.423 0.000 1.158 402 P CA 0.586 63.149 63.100 -0.896 0.000 0.763 402 P CB 0.557 31.593 31.700 -1.108 0.000 0.805 403 E N 0.021 120.078 120.200 -0.240 0.000 2.419 403 E HA 0.055 4.403 4.350 -0.003 0.000 0.190 403 E C 0.840 177.388 176.600 -0.087 0.000 1.040 403 E CA -0.093 56.268 56.400 -0.065 0.000 0.900 403 E CB 0.011 29.749 29.700 0.063 0.000 1.054 403 E HN 0.526 nan 8.360 nan 0.000 0.462 404 R N 0.614 121.025 120.500 -0.148 0.000 2.560 404 R HA 0.364 4.702 4.340 -0.003 0.000 0.270 404 R C -0.334 175.907 176.300 -0.099 0.000 1.074 404 R CA -0.332 55.708 56.100 -0.101 0.000 1.140 404 R CB 0.894 31.146 30.300 -0.081 0.000 1.073 404 R HN -0.294 nan 8.270 nan 0.000 0.527 405 D N 1.023 121.378 120.400 -0.076 0.000 2.433 405 D HA 0.067 4.705 4.640 -0.003 0.000 0.236 405 D C -0.518 175.723 176.300 -0.098 0.000 1.026 405 D CA -0.727 53.227 54.000 -0.078 0.000 0.884 405 D CB 1.728 42.488 40.800 -0.067 0.000 1.384 405 D HN 0.680 nan 8.370 nan 0.000 0.477 406 E N 0.522 120.658 120.200 -0.107 0.000 2.465 406 E HA -0.037 4.311 4.350 -0.003 0.000 0.260 406 E C 0.059 176.521 176.600 -0.229 0.000 0.980 406 E CA 0.138 56.376 56.400 -0.269 0.000 0.927 406 E CB 0.889 30.491 29.700 -0.163 0.000 0.934 406 E HN 0.244 nan 8.360 nan 0.000 0.459 407 K N 2.163 122.379 120.400 -0.307 0.000 2.393 407 K HA 0.120 4.438 4.320 -0.003 0.000 0.193 407 K C -0.160 176.332 176.600 -0.180 0.000 1.026 407 K CA 0.101 56.268 56.287 -0.199 0.000 1.064 407 K CB 0.694 33.079 32.500 -0.191 0.000 0.833 407 K HN 0.350 nan 8.250 nan 0.000 0.521 408 V N 1.771 121.530 119.914 -0.258 0.000 2.588 408 V HA 0.139 4.257 4.120 -0.003 0.000 0.304 408 V C -0.152 175.845 176.094 -0.161 0.000 1.042 408 V CA -1.126 61.030 62.300 -0.239 0.000 0.877 408 V CB 2.094 33.646 31.823 -0.451 0.000 0.996 408 V HN 0.130 nan 8.190 nan 0.000 0.425 409 E N 2.803 122.956 120.200 -0.077 0.000 2.465 409 E HA 0.291 4.639 4.350 -0.003 0.000 0.260 409 E C 1.231 177.845 176.600 0.024 0.000 0.980 409 E CA 1.097 57.492 56.400 -0.009 0.000 0.927 409 E CB 0.502 30.217 29.700 0.025 0.000 0.934 409 E HN 1.146 nan 8.360 nan 0.000 0.459 410 G N 3.010 111.864 108.800 0.090 0.000 2.155 410 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.257 410 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.257 410 G C 0.836 175.924 174.900 0.314 0.000 0.983 410 G CA 0.637 45.844 45.100 0.178 0.000 0.676 410 G HN 0.725 nan 8.290 nan 0.000 0.528 411 A N -0.493 122.468 122.820 0.234 0.000 1.930 411 A HA 0.397 4.715 4.320 -0.003 0.000 0.217 411 A C 1.088 179.074 177.584 0.670 0.000 1.175 411 A CA 1.323 53.581 52.037 0.369 0.000 0.627 411 A CB -0.135 18.886 19.000 0.035 0.000 0.815 411 A HN 1.344 nan 8.150 nan 0.000 0.443 412 F N 1.326 121.535 119.950 0.432 0.000 2.471 412 F HA 0.410 4.935 4.527 -0.003 0.000 0.365 412 F C 0.536 176.494 175.800 0.262 0.000 1.095 412 F CA -0.583 57.604 58.000 0.312 0.000 1.174 412 F CB 0.517 39.600 39.000 0.138 0.000 1.105 412 F HN 0.254 nan 8.300 nan 0.000 0.535 413 I N 3.416 123.855 120.570 -0.219 0.000 3.426 413 I HA 0.399 4.567 4.170 -0.003 0.000 0.329 413 I C 1.330 177.130 176.117 -0.528 0.000 1.553 413 I CA -0.183 60.883 61.300 -0.391 0.000 1.019 413 I CB 0.210 38.025 38.000 -0.308 0.000 1.376 413 I HN 0.628 nan 8.210 nan 0.000 0.525 414 G N 1.561 109.724 108.800 -1.062 0.000 2.450 414 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.220 414 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.220 414 G C 0.883 175.399 174.900 -0.640 0.000 1.130 414 G CA 0.967 45.574 45.100 -0.821 0.000 0.760 414 G HN 0.524 nan 8.290 nan 0.000 0.557 415 F N 1.052 120.891 119.950 -0.185 0.000 2.647 415 F HA 0.431 4.956 4.527 -0.003 0.000 0.300 415 F C 1.637 177.433 175.800 -0.008 0.000 1.106 415 F CA -0.012 57.990 58.000 0.004 0.000 1.313 415 F CB 0.491 39.547 39.000 0.093 0.000 1.007 415 F HN 0.378 nan 8.300 nan 0.000 0.536 416 G N 1.345 110.159 108.800 0.024 0.000 2.645 416 G HA2 0.136 4.095 3.960 -0.003 0.000 0.246 416 G HA3 0.136 4.095 3.960 -0.003 0.000 0.246 416 G C -0.508 174.209 174.900 -0.305 0.000 1.322 416 G CA -0.442 44.646 45.100 -0.021 0.000 0.898 416 G HN 0.990 nan 8.290 nan 0.000 0.573 417 A N -2.701 119.886 122.820 -0.389 0.000 2.540 417 A HA 1.080 5.398 4.320 -0.003 0.000 0.291 417 A C 1.329 178.913 177.584 -0.000 0.000 1.083 417 A CA 1.232 53.049 52.037 -0.366 0.000 0.650 417 A CB 0.497 19.027 19.000 -0.783 0.000 1.292 417 A HN 3.161 nan 8.150 nan 0.000 0.435 418 G N -0.899 107.928 108.800 0.044 0.000 2.583 418 G HA2 -0.101 3.858 3.960 -0.003 0.000 0.292 418 G HA3 -0.101 3.858 3.960 -0.003 0.000 0.292 418 G C 1.194 176.140 174.900 0.077 0.000 1.203 418 G CA 1.525 46.696 45.100 0.119 0.000 0.987 418 G HN 1.822 nan 8.290 nan 0.000 0.554 419 V N 0.770 120.719 119.914 0.058 0.000 2.392 419 V HA -0.096 4.022 4.120 -0.003 0.000 0.249 419 V C 1.832 177.765 176.094 -0.269 0.000 1.059 419 V CA 2.567 64.791 62.300 -0.127 0.000 1.051 419 V CB -0.492 31.221 31.823 -0.183 0.000 0.658 419 V HN 0.662 nan 8.190 nan 0.000 0.455 420 H N 0.527 119.689 119.070 0.154 0.000 2.503 420 H HA 0.221 4.775 4.556 -0.003 0.000 0.296 420 H C 0.659 176.104 175.328 0.196 0.000 1.097 420 H CA -0.377 55.782 56.048 0.185 0.000 1.055 420 H CB 0.012 29.909 29.762 0.224 0.000 1.580 420 H HN 0.604 nan 8.280 nan 0.000 0.546 421 K N 0.026 120.535 120.400 0.182 0.000 2.355 421 K HA 0.106 4.424 4.320 -0.003 0.000 0.270 421 K C 0.305 177.009 176.600 0.173 0.000 1.003 421 K CA -0.458 55.926 56.287 0.161 0.000 0.957 421 K CB 0.876 33.425 32.500 0.082 0.000 0.939 421 K HN 0.037 nan 8.250 nan 0.000 0.482 422 C N 5.033 124.461 119.300 0.212 0.000 2.596 422 C HA 0.084 4.543 4.460 -0.003 0.000 0.414 422 C C 1.644 176.717 174.990 0.139 0.000 1.396 422 C CA -0.514 58.639 59.018 0.225 0.000 1.698 422 C CB -1.507 26.435 27.740 0.337 0.000 2.572 422 C HN 0.997 nan 8.230 nan 0.000 0.604 423 I N 3.391 124.041 120.570 0.134 0.000 3.860 423 I HA 0.328 4.496 4.170 -0.003 0.000 0.319 423 I C 1.550 177.742 176.117 0.125 0.000 1.279 423 I CA 1.042 62.400 61.300 0.096 0.000 1.220 423 I CB -0.375 37.668 38.000 0.070 0.000 1.027 423 I HN 0.682 nan 8.210 nan 0.000 0.428 424 G N 0.852 109.754 108.800 0.171 0.000 3.020 424 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.217 424 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.217 424 G C 1.366 176.403 174.900 0.228 0.000 1.144 424 G CA 0.310 45.553 45.100 0.239 0.000 0.760 424 G HN 0.479 nan 8.290 nan 0.000 0.548 425 Q N 0.900 120.750 119.800 0.083 0.000 2.082 425 Q HA -0.247 4.092 4.340 -0.003 0.000 0.211 425 Q C 2.126 178.104 176.000 -0.036 0.000 1.002 425 Q CA 1.836 57.535 55.803 -0.174 0.000 0.868 425 Q CB -0.068 28.288 28.738 -0.636 0.000 0.931 425 Q HN 0.233 nan 8.270 nan 0.000 0.414 426 K N -0.330 120.126 120.400 0.092 0.000 2.097 426 K HA -0.131 4.187 4.320 -0.003 0.000 0.205 426 K C 1.946 178.774 176.600 0.381 0.000 1.050 426 K CA 1.093 57.522 56.287 0.236 0.000 0.938 426 K CB -0.450 32.220 32.500 0.283 0.000 0.718 426 K HN 0.300 nan 8.250 nan 0.000 0.442 427 F N 1.595 121.708 119.950 0.272 0.000 2.163 427 F HA -0.010 4.515 4.527 -0.003 0.000 0.297 427 F C 2.149 177.951 175.800 0.003 0.000 1.094 427 F CA 1.497 59.565 58.000 0.113 0.000 1.290 427 F CB -0.691 38.426 39.000 0.194 0.000 1.017 427 F HN 0.025 nan 8.300 nan 0.000 0.483 428 G N 0.838 109.637 108.800 -0.001 0.000 2.418 428 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.217 428 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.217 428 G C 1.769 176.617 174.900 -0.087 0.000 1.158 428 G CA 1.061 46.105 45.100 -0.093 0.000 0.771 428 G HN 0.423 nan 8.290 nan 0.000 0.545 429 L N -0.260 120.967 121.223 0.007 0.000 2.217 429 L HA 0.056 4.394 4.340 -0.003 0.000 0.211 429 L C 2.648 179.493 176.870 -0.042 0.000 1.107 429 L CA 0.092 54.949 54.840 0.028 0.000 0.783 429 L CB -0.293 41.806 42.059 0.067 0.000 0.919 429 L HN 0.210 nan 8.230 nan 0.000 0.442 430 L N -0.113 121.037 121.223 -0.123 0.000 2.046 430 L HA -0.250 4.088 4.340 -0.003 0.000 0.208 430 L C 2.570 179.299 176.870 -0.235 0.000 1.077 430 L CA 1.816 56.532 54.840 -0.208 0.000 0.747 430 L CB -0.330 41.464 42.059 -0.442 0.000 0.896 430 L HN 0.242 nan 8.230 nan 0.000 0.432 431 Q N -1.396 118.195 119.800 -0.349 0.000 2.046 431 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 431 Q C 2.185 178.094 176.000 -0.152 0.000 0.975 431 Q CA 1.843 57.466 55.803 -0.301 0.000 0.836 431 Q CB -0.322 28.161 28.738 -0.424 0.000 0.896 431 Q HN 0.438 nan 8.270 nan 0.000 0.428 432 V N 1.461 121.317 119.914 -0.097 0.000 2.287 432 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 432 V C 2.045 178.158 176.094 0.031 0.000 1.053 432 V CA 2.028 64.320 62.300 -0.013 0.000 1.027 432 V CB -0.470 31.379 31.823 0.043 0.000 0.646 432 V HN 0.298 nan 8.190 nan 0.000 0.447 433 K N -0.361 120.056 120.400 0.029 0.000 2.097 433 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 433 K C 2.226 178.879 176.600 0.088 0.000 1.050 433 K CA 1.820 58.152 56.287 0.075 0.000 0.938 433 K CB -0.432 32.105 32.500 0.062 0.000 0.718 433 K HN 0.493 nan 8.250 nan 0.000 0.442 434 T N 1.591 116.162 114.554 0.028 0.000 2.746 434 T HA -0.093 4.255 4.350 -0.003 0.000 0.267 434 T C 1.887 176.622 174.700 0.059 0.000 1.039 434 T CA 1.112 63.234 62.100 0.035 0.000 1.142 434 T CB -0.199 68.657 68.868 -0.021 0.000 0.866 434 T HN 0.115 nan 8.240 nan 0.000 0.444 435 I N 0.803 121.386 120.570 0.021 0.000 2.127 435 I HA -0.171 3.997 4.170 -0.003 0.000 0.241 435 I C 2.363 178.557 176.117 0.127 0.000 1.075 435 I CA 1.302 62.619 61.300 0.029 0.000 1.334 435 I CB -0.471 37.508 38.000 -0.034 0.000 1.040 435 I HN 0.188 nan 8.210 nan 0.000 0.405 436 L N 0.480 121.814 121.223 0.185 0.000 2.012 436 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 436 L C 2.850 179.971 176.870 0.418 0.000 1.073 436 L CA 1.603 56.654 54.840 0.353 0.000 0.748 436 L CB -0.780 41.480 42.059 0.336 0.000 0.891 436 L HN 0.281 nan 8.230 nan 0.000 0.431 437 A N -0.748 122.262 122.820 0.317 0.000 1.933 437 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 437 A C 2.323 180.097 177.584 0.317 0.000 1.175 437 A CA 2.250 54.491 52.037 0.339 0.000 0.628 437 A CB -0.737 18.479 19.000 0.361 0.000 0.814 437 A HN 0.425 nan 8.150 nan 0.000 0.444 438 T N -0.085 114.622 114.554 0.256 0.000 2.851 438 T HA 0.155 4.503 4.350 -0.003 0.000 0.262 438 T C 2.291 177.164 174.700 0.288 0.000 1.043 438 T CA 1.178 63.415 62.100 0.228 0.000 1.140 438 T CB -0.400 68.557 68.868 0.149 0.000 0.872 438 T HN 0.550 nan 8.240 nan 0.000 0.446 439 A N 1.167 124.160 122.820 0.288 0.000 1.858 439 A HA -0.001 4.317 4.320 -0.003 0.000 0.216 439 A C 1.907 179.714 177.584 0.372 0.000 1.190 439 A CA 1.394 53.649 52.037 0.363 0.000 0.617 439 A CB -1.084 18.022 19.000 0.176 0.000 0.827 439 A HN 0.501 nan 8.150 nan 0.000 0.443 440 F N -0.593 119.608 119.950 0.420 0.000 2.661 440 F HA 0.048 4.574 4.527 -0.003 0.000 0.298 440 F C 2.321 178.262 175.800 0.234 0.000 1.137 440 F CA 0.981 59.193 58.000 0.354 0.000 1.454 440 F CB 0.001 39.177 39.000 0.294 0.000 1.103 440 F HN 0.218 nan 8.300 nan 0.000 0.577 441 R N -0.235 120.478 120.500 0.356 0.000 2.090 441 R HA -0.082 4.256 4.340 -0.003 0.000 0.228 441 R C 1.446 177.837 176.300 0.152 0.000 1.110 441 R CA 1.823 58.059 56.100 0.227 0.000 0.973 441 R CB -0.183 30.241 30.300 0.207 0.000 0.869 441 R HN 0.066 nan 8.270 nan 0.000 0.440 442 S N -1.276 114.520 115.700 0.160 0.000 2.523 442 S HA 0.231 4.699 4.470 -0.003 0.000 0.217 442 S C -1.032 173.367 174.600 -0.336 0.000 0.996 442 S CA -0.307 57.850 58.200 -0.072 0.000 0.921 442 S CB 0.459 63.601 63.200 -0.098 0.000 0.829 442 S HN 0.207 nan 8.310 nan 0.000 0.495 443 Y N 0.890 121.178 120.300 -0.020 0.000 2.562 443 Y HA 0.492 5.040 4.550 -0.003 0.000 0.345 443 Y C -0.278 175.411 175.900 -0.352 0.000 1.045 443 Y CA -1.391 56.546 58.100 -0.273 0.000 1.028 443 Y CB 1.188 39.315 38.460 -0.555 0.000 1.297 443 Y HN -0.068 nan 8.280 nan 0.000 0.463 444 D N 0.752 120.983 120.400 -0.281 0.000 2.442 444 D HA 0.570 5.208 4.640 -0.003 0.000 0.254 444 D C -1.329 174.543 176.300 -0.715 0.000 1.069 444 D CA -0.123 53.733 54.000 -0.239 0.000 1.017 444 D CB 1.875 42.666 40.800 -0.015 0.000 1.172 444 D HN 0.271 nan 8.370 nan 0.000 0.561 445 F N -0.194 119.803 119.950 0.079 0.000 2.613 445 F HA 0.299 4.824 4.527 -0.003 0.000 0.310 445 F C -0.082 175.727 175.800 0.015 0.000 1.085 445 F CA -0.810 57.187 58.000 -0.006 0.000 0.945 445 F CB 1.873 40.830 39.000 -0.071 0.000 1.298 445 F HN -0.080 nan 8.300 nan 0.000 0.455 446 Q N 2.525 122.413 119.800 0.146 0.000 2.330 446 Q HA 0.442 4.780 4.340 -0.003 0.000 0.269 446 Q C -1.113 174.922 176.000 0.058 0.000 1.022 446 Q CA -0.841 55.009 55.803 0.078 0.000 0.796 446 Q CB 3.189 31.936 28.738 0.015 0.000 1.271 446 Q HN 0.574 nan 8.270 nan 0.000 0.450 447 L N 4.312 125.568 121.223 0.054 0.000 2.410 447 L HA 0.156 4.494 4.340 -0.003 0.000 0.273 447 L C -0.168 176.712 176.870 0.015 0.000 1.152 447 L CA 0.017 54.876 54.840 0.031 0.000 0.855 447 L CB 0.490 42.588 42.059 0.065 0.000 1.129 447 L HN 0.695 nan 8.230 nan 0.000 0.463 448 L N 6.739 127.960 121.223 -0.002 0.000 2.998 448 L HA 0.261 4.599 4.340 -0.003 0.000 0.234 448 L C 0.356 177.225 176.870 -0.001 0.000 1.350 448 L CA -0.068 54.767 54.840 -0.008 0.000 1.202 448 L CB -0.749 41.298 42.059 -0.021 0.000 1.583 448 L HN 0.643 nan 8.230 nan 0.000 0.456 449 R N -3.231 117.278 120.500 0.015 0.000 2.741 449 R HA 0.225 4.563 4.340 -0.003 0.000 0.276 449 R C -0.915 175.420 176.300 0.057 0.000 1.028 449 R CA -0.850 55.266 56.100 0.026 0.000 0.865 449 R CB 0.704 31.014 30.300 0.017 0.000 1.268 449 R HN -0.211 nan 8.270 nan 0.000 0.475 450 D N 0.283 120.724 120.400 0.067 0.000 2.149 450 D HA 0.024 4.662 4.640 -0.003 0.000 0.201 450 D C -0.309 176.122 176.300 0.218 0.000 0.972 450 D CA 1.433 55.498 54.000 0.108 0.000 0.835 450 D CB 0.369 41.217 40.800 0.081 0.000 0.966 450 D HN 0.316 nan 8.370 nan 0.000 0.476 451 E N 0.123 120.409 120.200 0.143 0.000 2.227 451 E HA 0.301 4.649 4.350 -0.003 0.000 0.268 451 E C -0.188 176.432 176.600 0.032 0.000 0.907 451 E CA -0.929 55.526 56.400 0.091 0.000 0.786 451 E CB 2.566 32.293 29.700 0.046 0.000 1.191 451 E HN -0.235 nan 8.360 nan 0.000 0.411 452 V N 3.341 123.209 119.914 -0.077 0.000 2.928 452 V HA -0.029 4.089 4.120 -0.003 0.000 0.307 452 V C -1.912 174.199 176.094 0.029 0.000 1.105 452 V CA -0.513 61.761 62.300 -0.044 0.000 1.223 452 V CB -0.198 31.570 31.823 -0.092 0.000 0.930 452 V HN 0.525 nan 8.190 nan 0.000 0.499 453 P HA 0.071 nan 4.420 nan 0.000 0.269 453 P C -0.626 176.736 177.300 0.104 0.000 1.217 453 P CA -0.178 62.911 63.100 -0.018 0.000 0.783 453 P CB 0.316 31.906 31.700 -0.184 0.000 0.898 454 D N 2.552 122.981 120.400 0.047 0.000 2.382 454 D HA 0.115 4.753 4.640 -0.003 0.000 0.245 454 D C -1.994 174.343 176.300 0.062 0.000 1.120 454 D CA -0.971 53.066 54.000 0.062 0.000 0.890 454 D CB -0.309 40.492 40.800 0.002 0.000 1.201 454 D HN 0.238 nan 8.370 nan 0.000 0.433 455 P HA 0.044 nan 4.420 nan 0.000 0.272 455 P C -0.363 176.709 177.300 -0.380 0.000 1.223 455 P CA -0.217 62.839 63.100 -0.074 0.000 0.784 455 P CB 0.738 32.261 31.700 -0.296 0.000 0.923 456 D N 1.141 121.362 120.400 -0.298 0.000 2.472 456 D HA 0.141 4.779 4.640 -0.003 0.000 0.234 456 D C -0.028 176.160 176.300 -0.187 0.000 1.088 456 D CA -0.619 53.259 54.000 -0.203 0.000 0.882 456 D CB -0.226 40.543 40.800 -0.052 0.000 1.037 456 D HN 0.236 nan 8.370 nan 0.000 0.520 457 Y N 1.688 121.923 120.300 -0.108 0.000 2.553 457 Y HA -0.000 4.548 4.550 -0.003 0.000 0.303 457 Y C 1.813 177.625 175.900 -0.146 0.000 1.194 457 Y CA 0.050 58.076 58.100 -0.124 0.000 1.305 457 Y CB 0.230 38.587 38.460 -0.171 0.000 1.045 457 Y HN 0.520 nan 8.280 nan 0.000 0.514 458 H N -0.663 118.495 119.070 0.147 0.000 2.535 458 H HA 0.032 4.586 4.556 -0.003 0.000 0.273 458 H C 1.136 176.512 175.328 0.080 0.000 0.983 458 H CA 1.051 57.160 56.048 0.101 0.000 1.238 458 H CB 0.054 29.851 29.762 0.058 0.000 1.412 458 H HN 0.243 nan 8.280 nan 0.000 0.562 459 T N -1.612 113.044 114.554 0.170 0.000 2.927 459 T HA 0.271 4.619 4.350 -0.003 0.000 0.281 459 T C 1.738 176.501 174.700 0.106 0.000 0.998 459 T CA -0.800 61.367 62.100 0.112 0.000 1.019 459 T CB 1.676 70.585 68.868 0.069 0.000 1.061 459 T HN 0.183 nan 8.240 nan 0.000 0.518 460 M N 0.402 120.053 119.600 0.085 0.000 2.200 460 M HA 0.172 4.651 4.480 -0.003 0.000 0.265 460 M C -0.125 176.244 176.300 0.116 0.000 1.066 460 M CA 1.020 56.383 55.300 0.106 0.000 1.127 460 M CB -0.218 32.467 32.600 0.141 0.000 1.379 460 M HN 0.291 nan 8.290 nan 0.000 0.420 461 V N 2.671 122.628 119.914 0.073 0.000 2.384 461 V HA 0.351 4.470 4.120 -0.003 0.000 0.287 461 V C -0.152 176.004 176.094 0.102 0.000 1.020 461 V CA -0.914 61.444 62.300 0.096 0.000 0.850 461 V CB 1.420 33.283 31.823 0.066 0.000 0.987 461 V HN 0.119 nan 8.190 nan 0.000 0.436 462 V N 4.769 124.770 119.914 0.146 0.000 2.461 462 V HA 0.738 4.856 4.120 -0.003 0.000 0.275 462 V C 0.874 177.072 176.094 0.173 0.000 1.047 462 V CA 0.339 62.731 62.300 0.152 0.000 0.955 462 V CB 1.029 32.983 31.823 0.219 0.000 0.988 462 V HN 1.005 nan 8.190 nan 0.000 0.471 463 G N 5.559 114.413 108.800 0.089 0.000 3.042 463 G HA2 0.732 4.690 3.960 -0.003 0.000 0.278 463 G HA3 0.732 4.690 3.960 -0.003 0.000 0.278 463 G C -3.050 171.762 174.900 -0.146 0.000 1.371 463 G CA -1.576 43.528 45.100 0.006 0.000 1.009 463 G HN 0.518 nan 8.290 nan 0.000 0.523 464 P HA 0.157 nan 4.420 nan 0.000 0.269 464 P C 0.065 177.135 177.300 -0.383 0.000 1.209 464 P CA 0.100 62.722 63.100 -0.797 0.000 0.776 464 P CB 0.398 31.257 31.700 -1.401 0.000 0.876 465 T N 2.715 117.118 114.554 -0.251 0.000 2.792 465 T HA 0.108 4.456 4.350 -0.003 0.000 0.286 465 T C 1.750 176.355 174.700 -0.159 0.000 0.970 465 T CA 0.563 62.574 62.100 -0.148 0.000 1.187 465 T CB 0.140 68.954 68.868 -0.091 0.000 0.915 465 T HN 0.435 nan 8.240 nan 0.000 0.529 466 A N 4.031 126.775 122.820 -0.126 0.000 1.917 466 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 466 A C 2.493 180.020 177.584 -0.094 0.000 1.182 466 A CA 2.040 54.007 52.037 -0.117 0.000 0.633 466 A CB -0.833 18.118 19.000 -0.081 0.000 0.819 466 A HN 0.861 nan 8.150 nan 0.000 0.448 467 S N -0.803 114.854 115.700 -0.071 0.000 2.481 467 S HA -0.125 4.343 4.470 -0.003 0.000 0.231 467 S C 1.529 176.093 174.600 -0.060 0.000 0.996 467 S CA 1.123 59.291 58.200 -0.054 0.000 0.942 467 S CB -0.357 62.820 63.200 -0.037 0.000 0.768 467 S HN 0.701 nan 8.310 nan 0.000 0.520 468 Q N -0.504 119.248 119.800 -0.080 0.000 2.360 468 Q HA 0.253 4.591 4.340 -0.003 0.000 0.202 468 Q C 0.603 176.540 176.000 -0.104 0.000 0.915 468 Q CA 0.052 55.807 55.803 -0.080 0.000 0.943 468 Q CB -0.052 28.638 28.738 -0.080 0.000 1.064 468 Q HN 0.594 nan 8.270 nan 0.000 0.511 469 C N 1.214 120.442 119.300 -0.121 0.000 2.614 469 C HA 0.232 4.690 4.460 -0.003 0.000 0.299 469 C C 0.644 175.572 174.990 -0.102 0.000 1.293 469 C CA -0.516 58.415 59.018 -0.145 0.000 1.713 469 C CB -1.072 26.553 27.740 -0.191 0.000 1.890 469 C HN 0.290 nan 8.230 nan 0.000 0.602 470 R N 1.429 121.887 120.500 -0.071 0.000 2.401 470 R HA 0.408 4.746 4.340 -0.003 0.000 0.299 470 R C -0.119 176.151 176.300 -0.049 0.000 1.064 470 R CA 0.398 56.468 56.100 -0.050 0.000 1.000 470 R CB 0.732 31.010 30.300 -0.037 0.000 0.973 470 R HN 0.395 nan 8.270 nan 0.000 0.438 471 V N -0.435 119.452 119.914 -0.045 0.000 3.130 471 V HA 0.546 4.664 4.120 -0.003 0.000 0.310 471 V C -0.981 175.095 176.094 -0.030 0.000 1.158 471 V CA -1.180 61.102 62.300 -0.030 0.000 1.029 471 V CB 2.282 34.087 31.823 -0.030 0.000 1.057 471 V HN 0.687 nan 8.190 nan 0.000 0.436 472 K N 2.247 122.632 120.400 -0.024 0.000 2.235 472 K HA 0.570 4.888 4.320 -0.003 0.000 0.266 472 K C -1.101 175.453 176.600 -0.076 0.000 0.980 472 K CA -0.688 55.535 56.287 -0.105 0.000 0.849 472 K CB 1.331 33.756 32.500 -0.124 0.000 1.098 472 K HN 0.906 nan 8.250 nan 0.000 0.445 473 Y N 2.546 122.727 120.300 -0.199 0.000 2.320 473 Y HA 0.629 5.178 4.550 -0.003 0.000 0.324 473 Y C -0.763 174.990 175.900 -0.245 0.000 1.190 473 Y CA -1.147 56.719 58.100 -0.390 0.000 1.215 473 Y CB 0.652 38.705 38.460 -0.679 0.000 1.221 473 Y HN 0.304 nan 8.280 nan 0.000 0.486 474 I N 3.924 124.438 120.570 -0.093 0.000 2.500 474 I HA 0.330 4.498 4.170 -0.003 0.000 0.286 474 I C -0.528 175.607 176.117 0.030 0.000 1.063 474 I CA -1.006 60.268 61.300 -0.043 0.000 1.062 474 I CB 1.708 39.644 38.000 -0.106 0.000 1.223 474 I HN 0.564 nan 8.210 nan 0.000 0.435 475 R N 5.299 125.841 120.500 0.069 0.000 2.585 475 R HA 0.171 4.509 4.340 -0.003 0.000 0.275 475 R C -0.334 175.873 176.300 -0.156 0.000 1.018 475 R CA 0.365 56.353 56.100 -0.186 0.000 1.072 475 R CB 0.369 30.594 30.300 -0.125 0.000 0.953 475 R HN 0.469 nan 8.270 nan 0.000 0.419 476 R N 3.753 124.132 120.500 -0.201 0.000 2.390 476 R HA 0.244 4.583 4.340 -0.003 0.000 0.291 476 R C -0.038 176.208 176.300 -0.090 0.000 1.070 476 R CA -0.198 55.839 56.100 -0.106 0.000 1.014 476 R CB 1.023 31.280 30.300 -0.072 0.000 1.007 476 R HN 0.555 nan 8.270 nan 0.000 0.466 477 K N 0.000 120.367 120.400 -0.055 0.000 2.780 477 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 477 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 477 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543