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 3gzd_1_B DATA FIRST_RESID 31 DATA SEQUENCE KVYMDYNATT PLEPEVIQAM TKAMWEAWGN PSSPYSAGRK AKDIINAARE DATA SEQUENCE SLAKMIGGKP QDIIFTSGGT ESNNLVIHSV VKHFHANQTS XXXXXXXXXX DATA SEQUENCE XXGAKPHFIT SSVEHDSIRL PLEHLVEEQV AAVTFVPVSK VSGQTEVDDI DATA SEQUENCE LAAVRPTTRL VTIMLANNET GIVMPVPEIS QRIKALNQER VAAGLPPILV DATA SEQUENCE HTDAAQALGK QRVDVEDLGV DFLTIVGHKF YGPRIGALYI RGLGEFTPLY DATA SEQUENCE PMLFGGGQER NFRPGTENTP MIAGLGKAAE LVTQNCEAYE AHMRDVRDYL DATA SEQUENCE EERLEAEFGQ KRIHLNSQFP GTQRLPNTCN FSIRGPRLQG HVVLAQCRVL DATA SEQUENCE MASVGXXXXX XXXXQPSPVL LSYGVPFDVA RNALRLSVGR STTRAEVDLV DATA SEQUENCE VQDLKQAVAQ LED 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.655 176.600 0.091 0.000 0.988 31 K CA 0.000 56.327 56.287 0.067 0.000 0.838 31 K CB 0.000 32.535 32.500 0.058 0.000 1.064 32 V N 3.780 123.758 119.914 0.108 0.000 2.483 32 V HA 0.369 4.488 4.120 -0.002 0.000 0.297 32 V C -1.153 175.042 176.094 0.169 0.000 1.027 32 V CA -0.841 61.543 62.300 0.140 0.000 0.855 32 V CB 1.311 33.208 31.823 0.124 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 Y N 5.958 126.280 120.300 0.036 0.000 2.365 33 Y HA 0.537 5.086 4.550 -0.002 0.000 0.340 33 Y C 0.466 176.356 175.900 -0.016 0.000 1.016 33 Y CA -0.533 57.529 58.100 -0.064 0.000 1.196 33 Y CB 1.215 39.556 38.460 -0.199 0.000 1.167 33 Y HN 0.634 nan 8.280 nan 0.000 0.509 34 M N 5.708 125.086 119.600 -0.369 0.000 3.200 34 M HA 0.149 4.627 4.480 -0.002 0.000 0.335 34 M C -0.676 175.342 176.300 -0.469 0.000 1.446 34 M CA 0.068 55.217 55.300 -0.252 0.000 0.691 34 M CB 0.544 33.137 32.600 -0.011 0.000 1.409 34 M HN 0.514 nan 8.290 nan 0.000 0.488 35 D N -0.812 118.902 120.400 -1.143 0.000 2.891 35 D HA 0.176 4.815 4.640 -0.002 0.000 0.332 35 D C 0.594 176.559 176.300 -0.559 0.000 1.369 35 D CA -0.063 53.489 54.000 -0.746 0.000 0.827 35 D CB 0.282 40.717 40.800 -0.608 0.000 1.141 35 D HN 0.261 nan 8.370 nan 0.000 0.464 36 Y N -0.074 120.064 120.300 -0.269 0.000 2.403 36 Y HA -0.094 4.454 4.550 -0.002 0.000 0.291 36 Y C 1.922 177.819 175.900 -0.004 0.000 1.143 36 Y CA 0.732 58.830 58.100 -0.003 0.000 1.257 36 Y CB -0.142 38.345 38.460 0.044 0.000 0.984 36 Y HN 0.102 nan 8.280 nan 0.000 0.550 37 N N -0.118 118.649 118.700 0.111 0.000 2.309 37 N HA -0.126 4.613 4.740 -0.002 0.000 0.182 37 N C 1.880 177.423 175.510 0.056 0.000 1.018 37 N CA 1.102 54.195 53.050 0.072 0.000 0.876 37 N CB -0.390 38.133 38.487 0.060 0.000 0.972 37 N HN 0.398 nan 8.380 nan 0.000 0.434 38 A N -1.184 121.670 122.820 0.058 0.000 1.874 38 A HA 0.096 4.415 4.320 -0.002 0.000 0.214 38 A C 1.162 178.842 177.584 0.159 0.000 1.189 38 A CA 1.337 53.433 52.037 0.099 0.000 0.615 38 A CB -0.060 18.990 19.000 0.084 0.000 0.830 38 A HN 0.267 nan 8.150 nan 0.000 0.443 39 T N -2.101 112.551 114.554 0.163 0.000 2.831 39 T HA 0.473 4.822 4.350 -0.002 0.000 0.333 39 T C -1.096 173.674 174.700 0.117 0.000 1.684 39 T CA 0.052 62.269 62.100 0.194 0.000 1.049 39 T CB 1.082 70.101 68.868 0.252 0.000 1.518 39 T HN 0.629 nan 8.240 nan 0.000 0.491 40 T N 1.949 116.495 114.554 -0.013 0.000 2.918 40 T HA 0.846 5.195 4.350 -0.002 0.000 0.286 40 T C -2.619 171.958 174.700 -0.206 0.000 1.026 40 T CA -1.651 60.329 62.100 -0.200 0.000 1.031 40 T CB 1.368 69.785 68.868 -0.752 0.000 1.046 40 T HN 0.477 nan 8.240 nan 0.000 0.479 41 P HA 0.303 nan 4.420 nan 0.000 0.274 41 P C -0.541 176.763 177.300 0.006 0.000 1.260 41 P CA -0.721 62.332 63.100 -0.078 0.000 0.793 41 P CB 0.601 32.300 31.700 -0.001 0.000 1.048 42 L N 0.764 122.021 121.223 0.057 0.000 2.326 42 L HA 0.206 4.545 4.340 -0.002 0.000 0.278 42 L C 1.255 178.228 176.870 0.172 0.000 1.092 42 L CA -0.562 54.339 54.840 0.101 0.000 0.810 42 L CB 0.233 42.320 42.059 0.047 0.000 1.153 42 L HN 0.317 nan 8.230 nan 0.000 0.439 43 E N 3.743 124.066 120.200 0.205 0.000 2.415 43 E HA 0.007 4.356 4.350 -0.002 0.000 0.262 43 E C -1.622 175.030 176.600 0.087 0.000 1.038 43 E CA -1.361 55.120 56.400 0.133 0.000 0.921 43 E CB 0.919 30.672 29.700 0.088 0.000 0.950 43 E HN 0.357 nan 8.360 nan 0.000 0.438 44 P HA -0.190 nan 4.420 nan 0.000 0.216 44 P C 1.141 178.473 177.300 0.053 0.000 1.153 44 P CA 1.382 64.514 63.100 0.053 0.000 0.858 44 P CB 0.255 31.980 31.700 0.042 0.000 0.789 45 E N -0.635 119.597 120.200 0.053 0.000 2.274 45 E HA -0.090 4.258 4.350 -0.002 0.000 0.194 45 E C 1.720 178.357 176.600 0.061 0.000 0.996 45 E CA 0.459 56.891 56.400 0.054 0.000 0.840 45 E CB -0.148 29.583 29.700 0.052 0.000 0.772 45 E HN -0.037 nan 8.360 nan 0.000 0.491 46 V N 1.168 121.123 119.914 0.069 0.000 2.307 46 V HA -0.271 3.848 4.120 -0.002 0.000 0.245 46 V C 2.280 178.407 176.094 0.055 0.000 1.045 46 V CA 1.511 63.851 62.300 0.067 0.000 1.024 46 V CB -0.335 31.534 31.823 0.078 0.000 0.651 46 V HN 0.339 nan 8.190 nan 0.000 0.449 47 I N -0.118 120.485 120.570 0.055 0.000 2.179 47 I HA -0.299 3.869 4.170 -0.002 0.000 0.242 47 I C 2.669 178.822 176.117 0.060 0.000 1.088 47 I CA 1.816 63.146 61.300 0.051 0.000 1.357 47 I CB -0.386 37.644 38.000 0.049 0.000 1.051 47 I HN 0.353 nan 8.210 nan 0.000 0.409 48 Q N 1.429 121.266 119.800 0.061 0.000 2.084 48 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 48 Q C 2.139 178.182 176.000 0.071 0.000 0.978 48 Q CA 2.298 58.141 55.803 0.067 0.000 0.844 48 Q CB -0.377 28.394 28.738 0.055 0.000 0.898 48 Q HN 0.482 nan 8.270 nan 0.000 0.426 49 A N 0.225 123.082 122.820 0.061 0.000 1.908 49 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 49 A C 2.134 179.753 177.584 0.058 0.000 1.181 49 A CA 1.923 53.994 52.037 0.058 0.000 0.627 49 A CB -0.597 18.434 19.000 0.051 0.000 0.818 49 A HN 0.532 nan 8.150 nan 0.000 0.445 50 M N -0.383 119.247 119.600 0.052 0.000 2.099 50 M HA -0.121 4.357 4.480 -0.002 0.000 0.262 50 M C 2.524 178.863 176.300 0.066 0.000 1.067 50 M CA 2.053 57.377 55.300 0.041 0.000 1.124 50 M CB -1.039 31.576 32.600 0.024 0.000 1.353 50 M HN 0.701 nan 8.290 nan 0.000 0.410 51 T N -1.023 113.591 114.554 0.100 0.000 2.746 51 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 51 T C 1.788 176.655 174.700 0.277 0.000 1.039 51 T CA 1.449 63.656 62.100 0.178 0.000 1.142 51 T CB -0.396 68.603 68.868 0.218 0.000 0.866 51 T HN 0.342 nan 8.240 nan 0.000 0.444 52 K N 1.425 121.947 120.400 0.203 0.000 2.063 52 K HA -0.012 4.306 4.320 -0.002 0.000 0.208 52 K C 2.586 179.306 176.600 0.201 0.000 1.048 52 K CA 1.291 57.700 56.287 0.204 0.000 0.928 52 K CB -0.622 31.951 32.500 0.122 0.000 0.713 52 K HN 0.453 nan 8.250 nan 0.000 0.442 53 A N 0.912 123.811 122.820 0.132 0.000 1.930 53 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 53 A C 2.091 179.745 177.584 0.116 0.000 1.175 53 A CA 1.447 53.544 52.037 0.101 0.000 0.627 53 A CB -0.420 18.608 19.000 0.046 0.000 0.815 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 M N -2.073 117.573 119.600 0.076 0.000 2.073 54 M HA -0.251 4.228 4.480 -0.002 0.000 0.258 54 M C 2.137 178.429 176.300 -0.013 0.000 1.070 54 M CA 1.933 57.215 55.300 -0.030 0.000 1.103 54 M CB -0.425 32.069 32.600 -0.178 0.000 1.321 54 M HN 0.672 nan 8.290 nan 0.000 0.405 55 W N 0.020 121.385 121.300 0.107 0.000 2.443 55 W HA -0.071 4.588 4.660 -0.002 0.000 0.296 55 W C 2.174 178.840 176.519 0.244 0.000 1.202 55 W CA 0.814 58.231 57.345 0.121 0.000 1.312 55 W CB 0.053 29.557 29.460 0.073 0.000 1.120 55 W HN 0.222 nan 8.180 nan 0.000 0.536 56 E N -1.308 119.152 120.200 0.433 0.000 2.434 56 E HA 0.214 4.563 4.350 -0.002 0.000 0.207 56 E C 0.728 177.447 176.600 0.197 0.000 0.929 56 E CA 0.227 56.825 56.400 0.329 0.000 1.001 56 E CB 0.630 30.455 29.700 0.208 0.000 1.016 56 E HN 0.028 nan 8.360 nan 0.000 0.502 57 A N 1.539 124.453 122.820 0.156 0.000 3.105 57 A HA 0.127 4.445 4.320 -0.002 0.000 0.297 57 A C 0.518 178.096 177.584 -0.011 0.000 0.977 57 A CA -0.753 51.279 52.037 -0.008 0.000 1.020 57 A CB -0.725 18.282 19.000 0.011 0.000 1.098 57 A HN 0.425 nan 8.150 nan 0.000 0.497 58 W N -0.486 120.833 121.300 0.031 0.000 3.077 58 W HA 0.293 4.952 4.660 -0.002 0.000 0.266 58 W C 0.351 176.885 176.519 0.024 0.000 1.300 58 W CA 0.119 57.470 57.345 0.010 0.000 1.586 58 W CB -0.783 28.678 29.460 0.002 0.000 1.103 58 W HN 0.426 nan 8.180 nan 0.000 0.652 59 G N 2.528 110.988 108.800 -0.567 0.000 2.594 59 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.243 59 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.243 59 G C -0.183 174.614 174.900 -0.172 0.000 1.229 59 G CA -0.518 44.285 45.100 -0.496 0.000 0.843 59 G HN 0.042 nan 8.290 nan 0.000 0.578 60 N N 1.087 119.726 118.700 -0.102 0.000 2.468 60 N HA 0.092 4.830 4.740 -0.002 0.000 0.265 60 N C -1.484 173.937 175.510 -0.149 0.000 1.199 60 N CA -1.460 51.545 53.050 -0.075 0.000 0.928 60 N CB 1.694 40.164 38.487 -0.029 0.000 1.059 60 N HN -0.004 nan 8.380 nan 0.000 0.467 61 P HA 0.030 nan 4.420 nan 0.000 0.223 61 P C 0.749 177.980 177.300 -0.115 0.000 1.151 61 P CA 0.823 63.857 63.100 -0.109 0.000 0.787 61 P CB 0.376 32.039 31.700 -0.062 0.000 0.788 62 S N -1.523 114.116 115.700 -0.102 0.000 2.522 62 S HA 0.078 4.547 4.470 -0.002 0.000 0.227 62 S C 0.992 175.503 174.600 -0.147 0.000 0.986 62 S CA 0.447 58.592 58.200 -0.092 0.000 0.929 62 S CB -0.334 62.834 63.200 -0.054 0.000 0.769 62 S HN 0.129 nan 8.310 nan 0.000 0.529 63 S N 2.213 117.762 115.700 -0.251 0.000 2.687 63 S HA 0.501 4.970 4.470 -0.002 0.000 0.283 63 S C -2.718 171.556 174.600 -0.544 0.000 1.170 63 S CA -1.019 56.921 58.200 -0.433 0.000 1.008 63 S CB 1.141 63.926 63.200 -0.692 0.000 1.026 63 S HN 0.008 nan 8.310 nan 0.000 0.541 64 P HA 0.525 nan 4.420 nan 0.000 0.262 64 P C -1.496 175.640 177.300 -0.272 0.000 1.579 64 P CA -0.292 62.576 63.100 -0.387 0.000 1.111 64 P CB -0.016 31.603 31.700 -0.136 0.000 1.386 65 Y N -1.881 118.375 120.300 -0.072 0.000 2.932 65 Y HA 0.299 4.847 4.550 -0.002 0.000 0.384 65 Y C 1.298 177.130 175.900 -0.114 0.000 1.193 65 Y CA -1.131 56.923 58.100 -0.077 0.000 1.161 65 Y CB -0.430 37.992 38.460 -0.063 0.000 1.500 65 Y HN -0.033 nan 8.280 nan 0.000 0.463 66 S N 0.585 116.356 115.700 0.119 0.000 2.389 66 S HA -0.308 4.161 4.470 -0.002 0.000 0.229 66 S C 1.918 176.463 174.600 -0.092 0.000 1.048 66 S CA 2.849 61.055 58.200 0.011 0.000 1.117 66 S CB -0.853 62.360 63.200 0.021 0.000 1.020 66 S HN 1.046 nan 8.310 nan 0.000 0.430 67 A N -0.379 122.311 122.820 -0.218 0.000 2.209 67 A HA 0.320 4.639 4.320 -0.002 0.000 0.212 67 A C 1.947 179.278 177.584 -0.421 0.000 1.158 67 A CA 1.345 53.084 52.037 -0.497 0.000 0.742 67 A CB -0.738 17.450 19.000 -1.355 0.000 0.790 67 A HN 0.640 nan 8.150 nan 0.000 0.472 68 G N -1.369 107.254 108.800 -0.295 0.000 2.720 68 G HA2 0.025 3.983 3.960 -0.002 0.000 0.204 68 G HA3 0.025 3.983 3.960 -0.002 0.000 0.204 68 G C 1.637 176.409 174.900 -0.212 0.000 1.113 68 G CA 0.014 44.938 45.100 -0.293 0.000 0.805 68 G HN 0.325 nan 8.290 nan 0.000 0.536 69 R N 0.861 121.260 120.500 -0.167 0.000 2.081 69 R HA 0.017 4.355 4.340 -0.002 0.000 0.235 69 R C 2.439 178.691 176.300 -0.079 0.000 1.131 69 R CA 1.037 57.075 56.100 -0.105 0.000 0.960 69 R CB -0.341 29.917 30.300 -0.070 0.000 0.856 69 R HN 0.264 nan 8.270 nan 0.000 0.436 70 K N 0.334 120.686 120.400 -0.080 0.000 2.074 70 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 70 K C 2.146 178.710 176.600 -0.059 0.000 1.048 70 K CA 1.721 57.973 56.287 -0.057 0.000 0.926 70 K CB -0.187 32.279 32.500 -0.056 0.000 0.713 70 K HN 0.152 nan 8.250 nan 0.000 0.444 71 A N 1.571 124.335 122.820 -0.093 0.000 1.855 71 A HA -0.210 4.109 4.320 -0.002 0.000 0.215 71 A C 2.047 179.596 177.584 -0.059 0.000 1.191 71 A CA 1.827 53.817 52.037 -0.078 0.000 0.613 71 A CB -0.398 18.540 19.000 -0.104 0.000 0.829 71 A HN 0.121 nan 8.150 nan 0.000 0.442 72 K N 0.409 120.771 120.400 -0.065 0.000 2.097 72 K HA -0.161 4.157 4.320 -0.002 0.000 0.206 72 K C 1.320 177.911 176.600 -0.015 0.000 1.049 72 K CA 1.969 58.233 56.287 -0.039 0.000 0.933 72 K CB -0.523 31.947 32.500 -0.050 0.000 0.717 72 K HN 0.413 nan 8.250 nan 0.000 0.442 73 D N 0.288 120.676 120.400 -0.019 0.000 2.123 73 D HA -0.162 4.476 4.640 -0.002 0.000 0.196 73 D C 1.814 178.120 176.300 0.010 0.000 0.992 73 D CA 1.075 55.075 54.000 -0.001 0.000 0.833 73 D CB -0.093 40.705 40.800 -0.004 0.000 0.954 73 D HN 0.163 nan 8.370 nan 0.000 0.455 74 I N 0.759 121.328 120.570 -0.002 0.000 2.226 74 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 74 I C 2.497 178.617 176.117 0.005 0.000 1.100 74 I CA 0.745 62.046 61.300 0.001 0.000 1.374 74 I CB -0.844 37.147 38.000 -0.015 0.000 1.057 74 I HN 0.050 nan 8.210 nan 0.000 0.413 75 I N 0.925 121.490 120.570 -0.008 0.000 2.179 75 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 75 I C 2.229 178.424 176.117 0.129 0.000 1.088 75 I CA 1.196 62.501 61.300 0.008 0.000 1.357 75 I CB -0.500 37.500 38.000 0.001 0.000 1.051 75 I HN 0.258 nan 8.210 nan 0.000 0.409 76 N N 1.183 119.941 118.700 0.095 0.000 2.120 76 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 76 N C 1.885 177.459 175.510 0.107 0.000 1.024 76 N CA 1.736 54.848 53.050 0.104 0.000 0.852 76 N CB -0.426 38.099 38.487 0.063 0.000 1.003 76 N HN 0.379 nan 8.380 nan 0.000 0.424 77 A N 0.873 123.743 122.820 0.084 0.000 1.898 77 A HA 0.112 4.431 4.320 -0.002 0.000 0.216 77 A C 2.357 180.010 177.584 0.114 0.000 1.181 77 A CA 1.715 53.800 52.037 0.080 0.000 0.620 77 A CB -0.768 18.266 19.000 0.056 0.000 0.819 77 A HN 0.303 nan 8.150 nan 0.000 0.442 78 A N -0.359 122.545 122.820 0.140 0.000 1.933 78 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 78 A C 2.255 180.040 177.584 0.335 0.000 1.175 78 A CA 1.709 53.872 52.037 0.210 0.000 0.628 78 A CB -0.488 18.600 19.000 0.146 0.000 0.814 78 A HN 0.529 nan 8.150 nan 0.000 0.444 79 R N -0.285 120.433 120.500 0.364 0.000 2.075 79 R HA -0.136 4.203 4.340 -0.002 0.000 0.232 79 R C 2.044 178.414 176.300 0.115 0.000 1.126 79 R CA 1.640 57.882 56.100 0.237 0.000 0.963 79 R CB -0.229 30.177 30.300 0.176 0.000 0.858 79 R HN 0.705 nan 8.270 nan 0.000 0.435 80 E N -0.380 119.885 120.200 0.109 0.000 2.077 80 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 80 E C 2.015 178.658 176.600 0.071 0.000 0.989 80 E CA 1.462 57.905 56.400 0.072 0.000 0.800 80 E CB 0.019 29.756 29.700 0.061 0.000 0.746 80 E HN 0.245 nan 8.360 nan 0.000 0.452 81 S N 0.917 116.675 115.700 0.097 0.000 2.370 81 S HA -0.125 4.343 4.470 -0.002 0.000 0.226 81 S C 1.869 176.523 174.600 0.091 0.000 1.033 81 S CA 0.716 58.972 58.200 0.094 0.000 1.011 81 S CB -0.084 63.188 63.200 0.120 0.000 0.852 81 S HN 0.171 nan 8.310 nan 0.000 0.457 82 L N 1.230 122.524 121.223 0.119 0.000 2.056 82 L HA -0.042 4.296 4.340 -0.002 0.000 0.207 82 L C 2.766 179.654 176.870 0.029 0.000 1.078 82 L CA 1.754 56.650 54.840 0.093 0.000 0.749 82 L CB -1.872 40.252 42.059 0.109 0.000 0.901 82 L HN 0.316 nan 8.230 nan 0.000 0.433 83 A N 0.081 122.917 122.820 0.027 0.000 1.883 83 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 83 A C 2.367 179.943 177.584 -0.013 0.000 1.186 83 A CA 1.812 53.855 52.037 0.010 0.000 0.624 83 A CB -0.409 18.605 19.000 0.022 0.000 0.822 83 A HN 0.348 nan 8.150 nan 0.000 0.444 84 K N -1.143 119.256 120.400 -0.001 0.000 2.057 84 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 84 K C 2.148 178.727 176.600 -0.035 0.000 1.049 84 K CA 1.612 57.891 56.287 -0.014 0.000 0.931 84 K CB -0.283 32.218 32.500 0.002 0.000 0.714 84 K HN 0.636 nan 8.250 nan 0.000 0.440 85 M N 1.289 120.867 119.600 -0.036 0.000 2.213 85 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 85 M C 1.693 177.927 176.300 -0.109 0.000 1.062 85 M CA 1.667 56.923 55.300 -0.074 0.000 1.105 85 M CB 0.006 32.549 32.600 -0.095 0.000 1.385 85 M HN 0.207 nan 8.290 nan 0.000 0.417 86 I N -3.815 116.686 120.570 -0.116 0.000 3.976 86 I HA 0.437 4.606 4.170 -0.002 0.000 0.337 86 I C 0.910 176.921 176.117 -0.177 0.000 1.359 86 I CA 0.334 61.533 61.300 -0.168 0.000 1.098 86 I CB -0.288 37.581 38.000 -0.219 0.000 1.027 86 I HN 0.404 nan 8.210 nan 0.000 0.394 87 G N 1.355 110.084 108.800 -0.119 0.000 2.198 87 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.257 87 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.257 87 G C 0.279 175.120 174.900 -0.098 0.000 1.042 87 G CA 0.036 45.076 45.100 -0.100 0.000 0.791 87 G HN 0.881 nan 8.290 nan 0.000 0.502 88 G N -1.215 107.538 108.800 -0.078 0.000 3.075 88 G HA2 0.761 4.720 3.960 -0.002 0.000 0.253 88 G HA3 0.761 4.720 3.960 -0.002 0.000 0.253 88 G C -0.562 174.351 174.900 0.022 0.000 1.353 88 G CA -0.781 44.311 45.100 -0.012 0.000 1.051 88 G HN 0.353 nan 8.290 nan 0.000 0.553 89 K N 0.268 120.704 120.400 0.060 0.000 2.267 89 K HA 0.464 4.782 4.320 -0.002 0.000 0.246 89 K C -1.665 174.956 176.600 0.036 0.000 0.954 89 K CA -1.902 54.407 56.287 0.036 0.000 0.824 89 K CB 2.800 35.316 32.500 0.026 0.000 1.167 89 K HN 0.107 nan 8.250 nan 0.000 0.431 90 P HA -0.125 nan 4.420 nan 0.000 0.221 90 P C 0.335 177.631 177.300 -0.006 0.000 1.150 90 P CA 1.165 64.272 63.100 0.012 0.000 0.800 90 P CB 0.425 32.141 31.700 0.027 0.000 0.787 91 Q N 0.110 119.911 119.800 0.002 0.000 2.297 91 Q HA -0.139 4.200 4.340 -0.002 0.000 0.208 91 Q C 1.195 177.163 176.000 -0.053 0.000 0.981 91 Q CA 1.372 57.171 55.803 -0.008 0.000 0.876 91 Q CB -0.803 27.940 28.738 0.008 0.000 0.921 91 Q HN 0.299 nan 8.270 nan 0.000 0.446 92 D N -0.938 119.426 120.400 -0.060 0.000 2.340 92 D HA 0.081 4.720 4.640 -0.002 0.000 0.217 92 D C -0.327 175.892 176.300 -0.136 0.000 1.081 92 D CA 0.188 54.099 54.000 -0.149 0.000 0.842 92 D CB 0.488 41.196 40.800 -0.153 0.000 0.934 92 D HN 0.132 nan 8.370 nan 0.000 0.511 93 I N 2.230 122.737 120.570 -0.106 0.000 2.406 93 I HA 0.349 4.517 4.170 -0.002 0.000 0.290 93 I C 0.309 176.274 176.117 -0.253 0.000 0.999 93 I CA -0.963 60.242 61.300 -0.158 0.000 1.124 93 I CB 1.459 39.345 38.000 -0.190 0.000 1.289 93 I HN -0.132 nan 8.210 nan 0.000 0.441 94 I N 1.983 122.406 120.570 -0.246 0.000 2.603 94 I HA 0.587 4.756 4.170 -0.002 0.000 0.300 94 I C -1.145 174.808 176.117 -0.274 0.000 1.017 94 I CA -0.702 60.470 61.300 -0.213 0.000 1.098 94 I CB 2.036 40.005 38.000 -0.053 0.000 1.279 94 I HN 0.151 nan 8.210 nan 0.000 0.437 95 F N 2.839 122.829 119.950 0.066 0.000 2.384 95 F HA 0.575 5.101 4.527 -0.002 0.000 0.338 95 F C 1.019 176.851 175.800 0.053 0.000 1.103 95 F CA -0.061 57.977 58.000 0.063 0.000 1.157 95 F CB 1.899 40.932 39.000 0.055 0.000 1.167 95 F HN 0.708 nan 8.300 nan 0.000 0.529 96 T N -2.569 112.138 114.554 0.254 0.000 2.831 96 T HA 0.286 4.634 4.350 -0.002 0.000 0.287 96 T C 0.611 175.387 174.700 0.126 0.000 1.070 96 T CA -0.234 61.955 62.100 0.148 0.000 1.010 96 T CB 1.319 70.249 68.868 0.103 0.000 1.264 96 T HN 0.481 nan 8.240 nan 0.000 0.532 97 S N -0.944 114.804 115.700 0.079 0.000 2.562 97 S HA 0.535 5.003 4.470 -0.002 0.000 0.221 97 S C 1.138 175.773 174.600 0.059 0.000 0.975 97 S CA 0.207 58.441 58.200 0.056 0.000 0.918 97 S CB -0.816 62.403 63.200 0.031 0.000 0.772 97 S HN 1.762 nan 8.310 nan 0.000 0.531 98 G N -0.650 108.197 108.800 0.078 0.000 2.359 98 G HA2 0.396 4.355 3.960 -0.002 0.000 0.293 98 G HA3 0.396 4.355 3.960 -0.002 0.000 0.293 98 G C 0.368 175.319 174.900 0.086 0.000 1.300 98 G CA -0.254 44.898 45.100 0.088 0.000 0.888 98 G HN 0.384 nan 8.290 nan 0.000 0.541 99 G N -0.994 107.858 108.800 0.088 0.000 2.422 99 G HA2 0.096 4.054 3.960 -0.002 0.000 0.218 99 G HA3 0.096 4.054 3.960 -0.002 0.000 0.218 99 G C 1.718 176.651 174.900 0.055 0.000 1.140 99 G CA 2.521 47.658 45.100 0.062 0.000 0.775 99 G HN 0.925 nan 8.290 nan 0.000 0.545 100 T N 0.357 114.948 114.554 0.063 0.000 2.708 100 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 100 T C 2.099 176.822 174.700 0.039 0.000 1.037 100 T CA 1.529 63.670 62.100 0.068 0.000 1.146 100 T CB -0.164 68.751 68.868 0.079 0.000 0.865 100 T HN 0.542 nan 8.240 nan 0.000 0.435 101 E N 0.687 120.906 120.200 0.032 0.000 2.051 101 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 101 E C 2.379 178.984 176.600 0.009 0.000 0.991 101 E CA 1.333 57.741 56.400 0.013 0.000 0.799 101 E CB -0.104 29.607 29.700 0.019 0.000 0.748 101 E HN 0.331 nan 8.360 nan 0.000 0.449 102 S N 0.938 116.657 115.700 0.032 0.000 2.359 102 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 102 S C 1.694 176.280 174.600 -0.023 0.000 1.035 102 S CA 1.325 59.543 58.200 0.030 0.000 1.018 102 S CB -0.380 62.870 63.200 0.083 0.000 0.876 102 S HN 0.327 nan 8.310 nan 0.000 0.448 103 N N 1.742 120.441 118.700 -0.002 0.000 2.142 103 N HA 0.019 4.758 4.740 -0.002 0.000 0.186 103 N C 1.477 176.928 175.510 -0.100 0.000 1.023 103 N CA 0.827 53.846 53.050 -0.052 0.000 0.852 103 N CB -0.679 37.841 38.487 0.055 0.000 0.998 103 N HN 0.448 nan 8.380 nan 0.000 0.424 104 N N 0.668 119.340 118.700 -0.047 0.000 2.166 104 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 104 N C 1.697 177.182 175.510 -0.043 0.000 1.019 104 N CA 0.518 53.540 53.050 -0.046 0.000 0.856 104 N CB -0.084 38.384 38.487 -0.032 0.000 0.993 104 N HN 0.105 nan 8.380 nan 0.000 0.426 105 L N 1.482 122.671 121.223 -0.057 0.000 2.046 105 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 105 L C 2.111 178.935 176.870 -0.077 0.000 1.077 105 L CA 1.264 56.085 54.840 -0.032 0.000 0.747 105 L CB -0.568 41.471 42.059 -0.033 0.000 0.896 105 L HN -0.126 nan 8.230 nan 0.000 0.432 106 V N -0.056 119.704 119.914 -0.257 0.000 2.287 106 V HA -0.326 3.792 4.120 -0.002 0.000 0.248 106 V C 2.513 178.425 176.094 -0.305 0.000 1.053 106 V CA 2.349 64.329 62.300 -0.533 0.000 1.027 106 V CB -0.495 30.794 31.823 -0.891 0.000 0.646 106 V HN 0.437 nan 8.190 nan 0.000 0.447 107 I N -0.418 120.049 120.570 -0.171 0.000 2.179 107 I HA -0.285 3.883 4.170 -0.002 0.000 0.242 107 I C 2.547 178.689 176.117 0.042 0.000 1.088 107 I CA 2.149 63.420 61.300 -0.049 0.000 1.357 107 I CB -0.588 37.300 38.000 -0.186 0.000 1.051 107 I HN 0.437 nan 8.210 nan 0.000 0.409 108 H N 0.224 119.265 119.070 -0.048 0.000 2.319 108 H HA -0.209 4.345 4.556 -0.003 0.000 0.299 108 H C 2.450 177.797 175.328 0.032 0.000 1.092 108 H CA 2.180 58.230 56.048 0.004 0.000 1.302 108 H CB -0.098 29.673 29.762 0.014 0.000 1.373 108 H HN 0.182 nan 8.280 nan 0.000 0.497 109 S N -0.992 114.734 115.700 0.044 0.000 2.368 109 S HA -0.124 4.344 4.470 -0.002 0.000 0.225 109 S C 2.246 176.849 174.600 0.004 0.000 1.030 109 S CA 1.240 59.480 58.200 0.067 0.000 0.999 109 S CB -0.587 62.700 63.200 0.144 0.000 0.844 109 S HN 0.316 nan 8.310 nan 0.000 0.459 110 V N 1.341 121.268 119.914 0.023 0.000 2.358 110 V HA -0.097 4.021 4.120 -0.002 0.000 0.246 110 V C 2.448 178.519 176.094 -0.039 0.000 1.047 110 V CA 1.654 63.980 62.300 0.044 0.000 1.035 110 V CB -0.613 31.222 31.823 0.021 0.000 0.658 110 V HN 0.413 nan 8.190 nan 0.000 0.452 111 V N -0.354 119.524 119.914 -0.060 0.000 2.307 111 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 111 V C 2.613 178.420 176.094 -0.479 0.000 1.045 111 V CA 1.623 63.773 62.300 -0.249 0.000 1.024 111 V CB -0.697 31.004 31.823 -0.203 0.000 0.651 111 V HN 0.427 nan 8.190 nan 0.000 0.449 112 K N -0.340 119.794 120.400 -0.444 0.000 2.063 112 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 112 K C 2.083 178.343 176.600 -0.567 0.000 1.048 112 K CA 1.750 57.764 56.287 -0.455 0.000 0.928 112 K CB -0.964 31.280 32.500 -0.428 0.000 0.713 112 K HN 0.705 nan 8.250 nan 0.000 0.442 113 H N -1.097 117.494 119.070 -0.798 0.000 2.353 113 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 113 H C 2.046 177.226 175.328 -0.247 0.000 1.090 113 H CA 1.431 57.064 56.048 -0.691 0.000 1.327 113 H CB -0.046 29.562 29.762 -0.256 0.000 1.383 113 H HN 0.169 nan 8.280 nan 0.000 0.508 114 F N 0.958 120.703 119.950 -0.342 0.000 2.102 114 F HA -0.196 4.329 4.527 -0.002 0.000 0.298 114 F C 2.357 178.085 175.800 -0.121 0.000 1.105 114 F CA 1.910 59.739 58.000 -0.284 0.000 1.239 114 F CB -0.393 38.455 39.000 -0.254 0.000 0.991 114 F HN 0.268 nan 8.300 nan 0.000 0.474 115 H N -0.740 118.392 119.070 0.103 0.000 2.352 115 H HA -0.128 4.426 4.556 -0.002 0.000 0.299 115 H C 2.385 177.669 175.328 -0.073 0.000 1.097 115 H CA 0.666 56.730 56.048 0.026 0.000 1.311 115 H CB -0.327 29.458 29.762 0.038 0.000 1.377 115 H HN 0.396 nan 8.280 nan 0.000 0.504 116 A N 1.445 124.283 122.820 0.029 0.000 1.908 116 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 116 A C 2.094 179.674 177.584 -0.007 0.000 1.181 116 A CA 1.870 53.931 52.037 0.040 0.000 0.627 116 A CB -0.331 18.735 19.000 0.110 0.000 0.818 116 A HN 0.387 nan 8.150 nan 0.000 0.445 117 N N -0.014 118.617 118.700 -0.115 0.000 2.120 117 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 117 N C 2.037 177.426 175.510 -0.201 0.000 1.024 117 N CA 1.767 54.706 53.050 -0.184 0.000 0.852 117 N CB -0.523 37.754 38.487 -0.351 0.000 1.003 117 N HN 0.877 nan 8.380 nan 0.000 0.424 118 Q N 0.383 120.026 119.800 -0.262 0.000 2.123 118 Q HA -0.056 4.283 4.340 -0.002 0.000 0.199 118 Q C 0.782 176.723 176.000 -0.099 0.000 0.966 118 Q CA 1.537 57.209 55.803 -0.218 0.000 0.845 118 Q CB -0.627 27.954 28.738 -0.261 0.000 0.907 118 Q HN 0.292 nan 8.270 nan 0.000 0.439 119 T N -0.338 114.182 114.554 -0.057 0.000 3.609 119 T HA 0.219 4.568 4.350 -0.002 0.000 0.245 119 T C 0.124 174.811 174.700 -0.020 0.000 0.980 119 T CA 0.114 62.197 62.100 -0.027 0.000 0.940 119 T CB -0.478 68.386 68.868 -0.006 0.000 1.105 119 T HN 0.428 nan 8.240 nan 0.000 0.627 134 A N 1.150 124.057 122.820 0.143 0.000 2.462 134 A HA 0.744 5.063 4.320 -0.002 0.000 0.243 134 A C 0.384 178.141 177.584 0.289 0.000 1.076 134 A CA 0.241 52.412 52.037 0.224 0.000 0.773 134 A CB 0.620 19.798 19.000 0.297 0.000 1.010 134 A HN 0.456 nan 8.150 nan 0.000 0.493 135 K N 2.384 122.815 120.400 0.051 0.000 2.426 135 K HA 0.528 4.846 4.320 -0.002 0.000 0.251 135 K C -2.893 173.256 176.600 -0.752 0.000 0.941 135 K CA -1.924 54.193 56.287 -0.283 0.000 0.808 135 K CB 2.315 34.749 32.500 -0.109 0.000 1.265 135 K HN 0.508 nan 8.250 nan 0.000 0.432 136 P HA -0.006 nan 4.420 nan 0.000 0.274 136 P C -1.219 175.871 177.300 -0.350 0.000 1.231 136 P CA 0.064 62.544 63.100 -1.033 0.000 0.790 136 P CB 0.743 31.877 31.700 -0.944 0.000 0.951 137 H N 1.964 120.797 119.070 -0.395 0.000 2.495 137 H HA 0.447 5.002 4.556 -0.003 0.000 0.348 137 H C -1.342 173.783 175.328 -0.338 0.000 1.113 137 H CA -0.670 55.253 56.048 -0.208 0.000 1.195 137 H CB 0.705 30.387 29.762 -0.134 0.000 1.521 137 H HN 0.189 nan 8.280 nan 0.000 0.509 138 F N 4.050 123.580 119.950 -0.701 0.000 2.522 138 F HA 0.456 4.981 4.527 -0.002 0.000 0.324 138 F C 0.028 175.366 175.800 -0.769 0.000 1.077 138 F CA -0.745 56.913 58.000 -0.569 0.000 0.944 138 F CB 1.656 40.432 39.000 -0.374 0.000 1.175 138 F HN 0.339 nan 8.300 nan 0.000 0.468 139 I N 1.726 122.119 120.570 -0.294 0.000 2.436 139 I HA 0.518 4.687 4.170 -0.002 0.000 0.289 139 I C -0.103 175.949 176.117 -0.110 0.000 1.010 139 I CA -0.209 60.961 61.300 -0.216 0.000 1.098 139 I CB 2.160 40.096 38.000 -0.106 0.000 1.266 139 I HN 0.602 nan 8.210 nan 0.000 0.434 140 T N 2.910 117.379 114.554 -0.141 0.000 2.654 140 T HA 0.536 4.885 4.350 -0.002 0.000 0.289 140 T C -0.628 174.077 174.700 0.008 0.000 1.062 140 T CA -0.388 61.678 62.100 -0.056 0.000 1.041 140 T CB 1.709 70.533 68.868 -0.073 0.000 1.417 140 T HN 0.683 nan 8.240 nan 0.000 0.510 141 S N -0.030 115.714 115.700 0.073 0.000 2.745 141 S HA 0.471 4.940 4.470 -0.002 0.000 0.292 141 S C 1.183 175.886 174.600 0.171 0.000 1.133 141 S CA 0.231 58.480 58.200 0.082 0.000 0.998 141 S CB 1.242 64.455 63.200 0.022 0.000 1.087 141 S HN 0.954 nan 8.310 nan 0.000 0.551 142 S N -0.456 115.287 115.700 0.072 0.000 2.593 142 S HA 0.060 4.529 4.470 -0.002 0.000 0.217 142 S C 1.007 175.581 174.600 -0.044 0.000 0.966 142 S CA 0.255 58.471 58.200 0.027 0.000 0.914 142 S CB -0.710 62.468 63.200 -0.037 0.000 0.776 142 S HN 1.483 nan 8.310 nan 0.000 0.523 143 V N -2.341 117.550 119.914 -0.038 0.000 3.166 143 V HA 0.422 4.541 4.120 -0.002 0.000 0.332 143 V C -0.128 176.000 176.094 0.057 0.000 1.434 143 V CA -0.762 61.521 62.300 -0.029 0.000 1.121 143 V CB -0.256 31.483 31.823 -0.140 0.000 1.062 143 V HN 0.104 nan 8.190 nan 0.000 0.489 144 E N 1.535 121.785 120.200 0.084 0.000 2.408 144 E HA 0.128 4.477 4.350 -0.002 0.000 0.259 144 E C 0.078 176.758 176.600 0.133 0.000 1.110 144 E CA 0.008 56.485 56.400 0.127 0.000 0.929 144 E CB 0.524 30.316 29.700 0.154 0.000 0.971 144 E HN 0.619 nan 8.360 nan 0.000 0.438 145 H N 1.835 120.947 119.070 0.070 0.000 2.852 145 H HA -0.074 4.480 4.556 -0.002 0.000 0.362 145 H C 0.296 175.657 175.328 0.055 0.000 1.122 145 H CA 0.085 56.170 56.048 0.062 0.000 1.419 145 H CB 0.850 30.652 29.762 0.068 0.000 1.401 145 H HN 0.359 nan 8.280 nan 0.000 0.609 146 D N 1.758 121.911 120.400 -0.411 0.000 2.190 146 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 146 D C 1.907 178.209 176.300 0.003 0.000 0.992 146 D CA 1.785 55.659 54.000 -0.211 0.000 0.854 146 D CB -0.133 40.496 40.800 -0.285 0.000 0.936 146 D HN 0.557 nan 8.370 nan 0.000 0.462 147 S N -0.866 114.981 115.700 0.244 0.000 2.603 147 S HA 0.041 4.509 4.470 -0.002 0.000 0.220 147 S C 1.595 176.280 174.600 0.143 0.000 0.967 147 S CA -0.015 58.315 58.200 0.217 0.000 0.920 147 S CB 0.195 63.559 63.200 0.275 0.000 0.773 147 S HN 0.110 nan 8.310 nan 0.000 0.529 148 I N 1.133 121.795 120.570 0.152 0.000 3.443 148 I HA 0.238 4.406 4.170 -0.002 0.000 0.277 148 I C 2.617 178.794 176.117 0.100 0.000 1.169 148 I CA 0.296 61.660 61.300 0.106 0.000 1.419 148 I CB -0.832 37.256 38.000 0.147 0.000 1.331 148 I HN 0.322 nan 8.210 nan 0.000 0.458 149 R N 1.498 122.075 120.500 0.129 0.000 2.083 149 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 149 R C 2.290 178.660 176.300 0.117 0.000 1.137 149 R CA 1.582 57.784 56.100 0.170 0.000 0.951 149 R CB -0.196 30.145 30.300 0.069 0.000 0.851 149 R HN 0.238 nan 8.270 nan 0.000 0.434 150 L N 0.642 121.894 121.223 0.048 0.000 2.056 150 L HA -0.043 4.295 4.340 -0.002 0.000 0.207 150 L C -0.700 176.199 176.870 0.047 0.000 1.078 150 L CA 0.744 55.604 54.840 0.033 0.000 0.749 150 L CB -1.132 40.925 42.059 -0.003 0.000 0.901 150 L HN 0.266 nan 8.230 nan 0.000 0.433 151 P HA -0.169 nan 4.420 nan 0.000 0.217 151 P C 1.908 179.200 177.300 -0.013 0.000 1.150 151 P CA 1.444 64.546 63.100 0.003 0.000 0.832 151 P CB 0.061 31.736 31.700 -0.041 0.000 0.787 152 L N -0.182 121.008 121.223 -0.056 0.000 2.056 152 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 152 L C 2.636 179.534 176.870 0.047 0.000 1.078 152 L CA 1.567 56.331 54.840 -0.127 0.000 0.749 152 L CB -1.023 40.938 42.059 -0.163 0.000 0.901 152 L HN -0.007 nan 8.230 nan 0.000 0.433 153 E N -0.708 119.597 120.200 0.175 0.000 2.085 153 E HA -0.298 4.050 4.350 -0.002 0.000 0.194 153 E C 2.042 178.699 176.600 0.095 0.000 0.994 153 E CA 1.560 58.053 56.400 0.155 0.000 0.801 153 E CB -0.220 29.533 29.700 0.088 0.000 0.743 153 E HN 0.512 nan 8.360 nan 0.000 0.453 154 H N 0.879 119.951 119.070 0.002 0.000 2.353 154 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 154 H C 1.993 177.314 175.328 -0.011 0.000 1.090 154 H CA 1.452 57.496 56.048 -0.006 0.000 1.327 154 H CB -0.154 29.601 29.762 -0.012 0.000 1.383 154 H HN 0.040 nan 8.280 nan 0.000 0.508 155 L N -0.541 120.646 121.223 -0.059 0.000 2.083 155 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 155 L C 2.484 179.295 176.870 -0.098 0.000 1.083 155 L CA 0.973 55.742 54.840 -0.117 0.000 0.752 155 L CB -0.389 41.592 42.059 -0.131 0.000 0.899 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 V N -0.134 119.751 119.914 -0.049 0.000 2.307 156 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 156 V C 2.343 178.415 176.094 -0.036 0.000 1.045 156 V CA 1.795 64.088 62.300 -0.011 0.000 1.024 156 V CB -0.462 31.394 31.823 0.056 0.000 0.651 156 V HN 0.437 nan 8.190 nan 0.000 0.449 157 E N -0.087 120.078 120.200 -0.059 0.000 2.085 157 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 157 E C 2.051 178.583 176.600 -0.114 0.000 0.994 157 E CA 1.297 57.653 56.400 -0.074 0.000 0.801 157 E CB -0.103 29.555 29.700 -0.070 0.000 0.743 157 E HN 0.549 nan 8.360 nan 0.000 0.453 158 E N 0.229 120.307 120.200 -0.203 0.000 2.502 158 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 158 E C -0.052 176.495 176.600 -0.088 0.000 1.062 158 E CA 0.162 56.456 56.400 -0.178 0.000 0.867 158 E CB 0.256 29.779 29.700 -0.296 0.000 0.888 158 E HN 0.282 nan 8.360 nan 0.000 0.510 159 Q N -0.808 118.954 119.800 -0.063 0.000 2.494 159 Q HA -0.181 4.158 4.340 -0.002 0.000 0.272 159 Q C 0.913 176.907 176.000 -0.010 0.000 1.145 159 Q CA 0.434 56.222 55.803 -0.026 0.000 0.943 159 Q CB -2.033 26.695 28.738 -0.017 0.000 1.338 159 Q HN 0.130 nan 8.270 nan 0.000 0.492 160 V N -1.615 118.290 119.914 -0.015 0.000 2.725 160 V HA 0.215 4.334 4.120 -0.002 0.000 0.247 160 V C 0.852 176.955 176.094 0.016 0.000 1.058 160 V CA 1.557 63.875 62.300 0.031 0.000 1.080 160 V CB 0.555 32.403 31.823 0.042 0.000 0.713 160 V HN 0.506 nan 8.190 nan 0.000 0.465 161 A N -0.755 122.063 122.820 -0.003 0.000 2.594 161 A HA 0.891 5.210 4.320 -0.002 0.000 0.291 161 A C -0.825 176.783 177.584 0.040 0.000 1.105 161 A CA -0.018 52.033 52.037 0.022 0.000 0.694 161 A CB 1.488 20.558 19.000 0.116 0.000 1.291 161 A HN 0.389 nan 8.150 nan 0.000 0.410 162 A N 0.037 122.912 122.820 0.092 0.000 2.324 162 A HA 0.757 5.076 4.320 -0.002 0.000 0.330 162 A C -0.825 176.871 177.584 0.188 0.000 1.165 162 A CA -0.487 51.635 52.037 0.142 0.000 0.813 162 A CB 0.978 20.072 19.000 0.157 0.000 1.197 162 A HN 1.513 nan 8.150 nan 0.000 0.484 163 V N 1.267 121.232 119.914 0.085 0.000 2.686 163 V HA 0.493 4.612 4.120 -0.002 0.000 0.306 163 V C -0.244 175.774 176.094 -0.127 0.000 1.065 163 V CA -0.507 61.700 62.300 -0.155 0.000 0.894 163 V CB 2.148 33.724 31.823 -0.412 0.000 1.004 163 V HN 0.907 nan 8.190 nan 0.000 0.424 164 T N 4.875 119.326 114.554 -0.173 0.000 2.756 164 T HA 0.571 4.920 4.350 -0.002 0.000 0.290 164 T C -0.564 173.991 174.700 -0.241 0.000 0.985 164 T CA 0.013 62.082 62.100 -0.052 0.000 0.955 164 T CB 0.214 69.160 68.868 0.129 0.000 0.930 164 T HN 0.329 nan 8.240 nan 0.000 0.451 165 F N 2.786 122.751 119.950 0.025 0.000 2.368 165 F HA 0.339 4.865 4.527 -0.002 0.000 0.362 165 F C 0.497 176.295 175.800 -0.003 0.000 1.137 165 F CA -0.881 57.120 58.000 0.002 0.000 1.161 165 F CB 0.503 39.497 39.000 -0.009 0.000 1.265 165 F HN 0.207 nan 8.300 nan 0.000 0.530 166 V N 6.318 126.300 119.914 0.114 0.000 2.488 166 V HA 0.181 4.299 4.120 -0.002 0.000 0.277 166 V C -1.768 174.350 176.094 0.040 0.000 1.046 166 V CA -1.667 60.670 62.300 0.063 0.000 0.986 166 V CB 0.561 32.400 31.823 0.028 0.000 0.989 166 V HN 0.449 nan 8.190 nan 0.000 0.475 167 P HA 0.167 nan 4.420 nan 0.000 0.272 167 P C -0.440 176.821 177.300 -0.066 0.000 1.223 167 P CA -0.065 63.020 63.100 -0.025 0.000 0.784 167 P CB 0.833 32.526 31.700 -0.012 0.000 0.923 168 V N -0.581 119.249 119.914 -0.139 0.000 2.607 168 V HA 0.346 4.465 4.120 -0.002 0.000 0.289 168 V C 0.610 176.639 176.094 -0.108 0.000 1.053 168 V CA -0.704 61.491 62.300 -0.174 0.000 0.996 168 V CB 0.661 32.262 31.823 -0.370 0.000 0.995 168 V HN 0.650 nan 8.190 nan 0.000 0.476 169 S N 3.286 118.940 115.700 -0.077 0.000 2.549 169 S HA 0.103 4.572 4.470 -0.002 0.000 0.286 169 S C 1.064 175.667 174.600 0.006 0.000 1.314 169 S CA 0.332 58.518 58.200 -0.024 0.000 1.062 169 S CB 0.462 63.655 63.200 -0.012 0.000 0.865 169 S HN 1.150 nan 8.310 nan 0.000 0.498 170 K N 3.531 123.982 120.400 0.084 0.000 2.486 170 K HA 0.063 4.382 4.320 -0.002 0.000 0.194 170 K C 1.069 177.853 176.600 0.308 0.000 1.033 170 K CA 0.705 57.118 56.287 0.210 0.000 1.004 170 K CB -0.047 32.559 32.500 0.177 0.000 0.798 170 K HN 0.441 nan 8.250 nan 0.000 0.495 171 V N 1.059 121.090 119.914 0.195 0.000 2.374 171 V HA -0.146 3.972 4.120 -0.002 0.000 0.241 171 V C 2.346 178.610 176.094 0.283 0.000 1.034 171 V CA 1.844 64.275 62.300 0.218 0.000 1.037 171 V CB 0.332 32.227 31.823 0.119 0.000 0.682 171 V HN 0.654 nan 8.190 nan 0.000 0.463 172 S N -0.730 115.027 115.700 0.096 0.000 2.502 172 S HA 0.296 4.765 4.470 -0.002 0.000 0.215 172 S C 1.656 176.067 174.600 -0.315 0.000 1.009 172 S CA 0.837 59.048 58.200 0.017 0.000 0.908 172 S CB 0.905 64.104 63.200 -0.001 0.000 0.801 172 S HN 1.199 nan 8.310 nan 0.000 0.505 173 G N 0.849 109.294 108.800 -0.592 0.000 2.148 173 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.254 173 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.254 173 G C -0.208 174.525 174.900 -0.279 0.000 0.981 173 G CA 0.434 45.000 45.100 -0.890 0.000 0.670 173 G HN 0.637 nan 8.290 nan 0.000 0.528 174 Q N 0.082 119.769 119.800 -0.187 0.000 2.351 174 Q HA 0.580 4.918 4.340 -0.002 0.000 0.273 174 Q C 0.369 176.313 176.000 -0.094 0.000 1.077 174 Q CA -0.237 55.507 55.803 -0.099 0.000 0.843 174 Q CB 1.519 30.223 28.738 -0.057 0.000 1.367 174 Q HN 0.439 nan 8.270 nan 0.000 0.449 175 T N -0.488 114.022 114.554 -0.072 0.000 2.817 175 T HA 0.095 4.444 4.350 -0.002 0.000 0.295 175 T C 0.144 174.827 174.700 -0.028 0.000 0.958 175 T CA -0.706 61.364 62.100 -0.049 0.000 1.157 175 T CB 0.408 69.257 68.868 -0.031 0.000 0.898 175 T HN 0.279 nan 8.240 nan 0.000 0.536 176 E N 3.248 123.435 120.200 -0.021 0.000 2.415 176 E HA 0.041 4.390 4.350 -0.002 0.000 0.260 176 E C 1.350 177.950 176.600 -0.001 0.000 1.016 176 E CA -0.093 56.302 56.400 -0.008 0.000 0.924 176 E CB 1.136 30.834 29.700 -0.003 0.000 0.961 176 E HN 0.567 nan 8.360 nan 0.000 0.459 177 V N 3.583 123.498 119.914 0.001 0.000 2.392 177 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 177 V C 1.482 177.581 176.094 0.008 0.000 1.059 177 V CA 1.788 64.091 62.300 0.005 0.000 1.051 177 V CB -0.312 31.514 31.823 0.005 0.000 0.658 177 V HN 0.519 nan 8.190 nan 0.000 0.455 178 D N 0.298 120.703 120.400 0.008 0.000 2.133 178 D HA -0.173 4.466 4.640 -0.002 0.000 0.195 178 D C 1.890 178.198 176.300 0.012 0.000 0.997 178 D CA 1.573 55.579 54.000 0.010 0.000 0.840 178 D CB -0.326 40.479 40.800 0.010 0.000 0.947 178 D HN 0.451 nan 8.370 nan 0.000 0.452 179 D N -0.085 120.322 120.400 0.012 0.000 2.183 179 D HA -0.031 4.608 4.640 -0.002 0.000 0.203 179 D C 2.303 178.616 176.300 0.021 0.000 0.969 179 D CA 0.204 54.213 54.000 0.015 0.000 0.842 179 D CB -0.151 40.657 40.800 0.012 0.000 0.957 179 D HN 0.282 nan 8.370 nan 0.000 0.484 180 I N 0.526 121.107 120.570 0.017 0.000 2.142 180 I HA -0.222 3.946 4.170 -0.002 0.000 0.240 180 I C 2.218 178.352 176.117 0.028 0.000 1.078 180 I CA 0.618 61.931 61.300 0.021 0.000 1.343 180 I CB -0.070 37.939 38.000 0.015 0.000 1.046 180 I HN 0.024 nan 8.210 nan 0.000 0.405 181 L N 0.598 121.835 121.223 0.022 0.000 2.131 181 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 181 L C 2.761 179.646 176.870 0.024 0.000 1.092 181 L CA 1.992 56.846 54.840 0.023 0.000 0.759 181 L CB -1.557 40.512 42.059 0.017 0.000 0.903 181 L HN 0.261 nan 8.230 nan 0.000 0.435 182 A N -0.464 122.369 122.820 0.022 0.000 2.067 182 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 182 A C 2.313 179.912 177.584 0.025 0.000 1.158 182 A CA 1.308 53.356 52.037 0.019 0.000 0.661 182 A CB -0.364 18.645 19.000 0.016 0.000 0.801 182 A HN 0.376 nan 8.150 nan 0.000 0.452 183 A N -0.600 122.246 122.820 0.043 0.000 2.208 183 A HA 0.395 4.714 4.320 -0.002 0.000 0.209 183 A C 0.845 178.490 177.584 0.102 0.000 1.161 183 A CA 0.112 52.194 52.037 0.074 0.000 0.782 183 A CB -0.430 18.633 19.000 0.104 0.000 0.816 183 A HN 0.220 nan 8.150 nan 0.000 0.477 184 V N 1.423 121.378 119.914 0.069 0.000 2.655 184 V HA 0.129 4.247 4.120 -0.002 0.000 0.300 184 V C 0.629 176.724 176.094 0.001 0.000 1.044 184 V CA 0.377 62.718 62.300 0.067 0.000 1.095 184 V CB 0.367 32.216 31.823 0.043 0.000 0.952 184 V HN 0.562 nan 8.190 nan 0.000 0.485 185 R N 4.330 124.820 120.500 -0.017 0.000 2.919 185 R HA 0.389 4.728 4.340 -0.002 0.000 0.260 185 R C -1.942 174.345 176.300 -0.020 0.000 1.067 185 R CA -1.821 54.228 56.100 -0.085 0.000 1.003 185 R CB 0.938 31.081 30.300 -0.261 0.000 1.192 185 R HN 0.308 nan 8.270 nan 0.000 0.488 186 P HA -0.160 nan 4.420 nan 0.000 0.216 186 P C 0.922 178.246 177.300 0.039 0.000 1.150 186 P CA 1.578 64.683 63.100 0.009 0.000 0.837 186 P CB 0.113 31.817 31.700 0.006 0.000 0.786 187 T N -5.671 108.907 114.554 0.041 0.000 3.148 187 T HA 0.046 4.394 4.350 -0.002 0.000 0.253 187 T C 0.705 175.438 174.700 0.055 0.000 1.134 187 T CA 0.123 62.279 62.100 0.092 0.000 1.051 187 T CB -1.276 67.620 68.868 0.046 0.000 0.959 187 T HN -0.034 nan 8.240 nan 0.000 0.525 188 T N 3.202 117.805 114.554 0.081 0.000 2.871 188 T HA 0.171 4.519 4.350 -0.002 0.000 0.296 188 T C 0.944 175.614 174.700 -0.051 0.000 0.998 188 T CA -0.248 61.900 62.100 0.080 0.000 1.162 188 T CB 0.639 69.609 68.868 0.169 0.000 0.947 188 T HN 0.189 nan 8.240 nan 0.000 0.536 189 R N 1.208 121.577 120.500 -0.218 0.000 2.513 189 R HA 0.329 4.668 4.340 -0.002 0.000 0.245 189 R C -0.511 175.666 176.300 -0.204 0.000 0.908 189 R CA -0.172 55.809 56.100 -0.199 0.000 1.023 189 R CB 0.231 30.386 30.300 -0.242 0.000 1.338 189 R HN 0.473 nan 8.270 nan 0.000 0.575 190 L N 0.369 121.403 121.223 -0.316 0.000 2.526 190 L HA 0.455 4.794 4.340 -0.002 0.000 0.263 190 L C -1.515 175.318 176.870 -0.061 0.000 0.943 190 L CA -0.736 54.026 54.840 -0.130 0.000 0.859 190 L CB 2.458 44.452 42.059 -0.109 0.000 1.313 190 L HN -0.271 nan 8.230 nan 0.000 0.406 191 V N 3.095 123.032 119.914 0.039 0.000 2.370 191 V HA 0.640 4.758 4.120 -0.002 0.000 0.283 191 V C -0.087 176.084 176.094 0.130 0.000 1.023 191 V CA -0.338 61.994 62.300 0.052 0.000 0.857 191 V CB 1.555 33.404 31.823 0.042 0.000 0.985 191 V HN 0.826 nan 8.190 nan 0.000 0.443 192 T N 6.696 121.330 114.554 0.133 0.000 2.847 192 T HA 0.679 5.028 4.350 -0.002 0.000 0.291 192 T C -1.096 173.672 174.700 0.113 0.000 0.998 192 T CA -0.399 61.821 62.100 0.200 0.000 0.967 192 T CB 0.304 69.365 68.868 0.323 0.000 0.954 192 T HN 0.361 nan 8.240 nan 0.000 0.441 193 I N 6.561 127.170 120.570 0.064 0.000 2.512 193 I HA 0.314 4.482 4.170 -0.002 0.000 0.287 193 I C 0.473 176.589 176.117 -0.001 0.000 1.069 193 I CA -0.967 60.353 61.300 0.033 0.000 1.056 193 I CB 1.941 39.953 38.000 0.020 0.000 1.229 193 I HN 0.839 nan 8.210 nan 0.000 0.429 194 M N 4.659 124.271 119.600 0.020 0.000 2.249 194 M HA 0.132 4.611 4.480 -0.002 0.000 0.340 194 M C 0.495 176.795 176.300 -0.000 0.000 1.166 194 M CA 0.159 55.464 55.300 0.008 0.000 1.115 194 M CB 1.116 33.748 32.600 0.052 0.000 1.606 194 M HN 0.519 nan 8.290 nan 0.000 0.448 195 L N 3.647 124.858 121.223 -0.019 0.000 2.109 195 L HA 0.316 4.655 4.340 -0.002 0.000 0.207 195 L C 0.521 177.396 176.870 0.010 0.000 1.086 195 L CA 1.796 56.626 54.840 -0.015 0.000 0.760 195 L CB -0.304 41.735 42.059 -0.033 0.000 0.910 195 L HN 0.938 nan 8.230 nan 0.000 0.437 196 A N -0.420 122.415 122.820 0.024 0.000 2.486 196 A HA 0.407 4.726 4.320 -0.002 0.000 0.300 196 A C -0.814 176.811 177.584 0.068 0.000 1.048 196 A CA -0.688 51.376 52.037 0.045 0.000 0.696 196 A CB 0.562 19.585 19.000 0.038 0.000 1.278 196 A HN 0.201 nan 8.150 nan 0.000 0.405 197 N N 1.497 120.256 118.700 0.098 0.000 2.529 197 N HA -0.000 4.738 4.740 -0.002 0.000 0.278 197 N C 0.389 175.963 175.510 0.108 0.000 1.146 197 N CA -0.184 52.947 53.050 0.134 0.000 0.980 197 N CB 0.874 39.499 38.487 0.229 0.000 1.124 197 N HN 0.759 nan 8.380 nan 0.000 0.458 198 N N 2.894 121.665 118.700 0.117 0.000 2.354 198 N HA -0.161 4.578 4.740 -0.002 0.000 0.179 198 N C 0.994 176.552 175.510 0.080 0.000 1.021 198 N CA 0.996 54.105 53.050 0.098 0.000 0.887 198 N CB -0.065 38.497 38.487 0.125 0.000 0.974 198 N HN 0.621 nan 8.380 nan 0.000 0.437 199 E N 0.454 120.705 120.200 0.086 0.000 2.060 199 E HA -0.021 4.328 4.350 -0.002 0.000 0.189 199 E C 1.613 178.214 176.600 0.003 0.000 0.974 199 E CA 1.714 58.145 56.400 0.052 0.000 0.808 199 E CB 0.019 29.768 29.700 0.082 0.000 0.768 199 E HN 0.550 nan 8.360 nan 0.000 0.453 200 T N -4.432 110.104 114.554 -0.029 0.000 2.990 200 T HA 0.303 4.652 4.350 -0.002 0.000 0.250 200 T C 1.595 176.282 174.700 -0.022 0.000 1.041 200 T CA 0.495 62.533 62.100 -0.103 0.000 1.010 200 T CB 0.672 69.315 68.868 -0.375 0.000 1.003 200 T HN 0.285 nan 8.240 nan 0.000 0.499 201 G N 1.722 110.535 108.800 0.021 0.000 2.184 201 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.264 201 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.264 201 G C 0.125 175.054 174.900 0.049 0.000 0.975 201 G CA 0.080 45.205 45.100 0.042 0.000 0.642 201 G HN 0.577 nan 8.290 nan 0.000 0.536 202 I N 1.433 122.032 120.570 0.049 0.000 2.618 202 I HA 0.184 4.353 4.170 -0.002 0.000 0.284 202 I C 1.130 177.287 176.117 0.066 0.000 1.146 202 I CA 0.017 61.355 61.300 0.062 0.000 1.425 202 I CB 1.066 39.103 38.000 0.061 0.000 1.383 202 I HN -0.094 nan 8.210 nan 0.000 0.562 203 V N 7.540 127.483 119.914 0.047 0.000 2.465 203 V HA 0.252 4.371 4.120 -0.002 0.000 0.279 203 V C 0.655 176.765 176.094 0.025 0.000 1.045 203 V CA -0.644 61.676 62.300 0.034 0.000 0.938 203 V CB 1.462 33.300 31.823 0.025 0.000 0.986 203 V HN 0.568 nan 8.190 nan 0.000 0.467 204 M N 6.724 126.335 119.600 0.019 0.000 2.342 204 M HA 0.374 4.852 4.480 -0.002 0.000 0.332 204 M C -2.099 174.203 176.300 0.002 0.000 1.166 204 M CA -2.673 52.632 55.300 0.009 0.000 1.086 204 M CB 0.936 33.541 32.600 0.008 0.000 1.541 204 M HN 0.316 nan 8.290 nan 0.000 0.462 205 P HA 0.126 nan 4.420 nan 0.000 0.218 205 P C 0.869 178.167 177.300 -0.003 0.000 1.793 205 P CA 0.001 63.100 63.100 -0.002 0.000 0.941 205 P CB -0.362 31.337 31.700 -0.001 0.000 1.919 206 V N 1.721 121.630 119.914 -0.007 0.000 2.332 206 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 206 V C -0.311 175.778 176.094 -0.009 0.000 1.055 206 V CA 2.269 64.564 62.300 -0.009 0.000 1.038 206 V CB -2.130 29.681 31.823 -0.019 0.000 0.651 206 V HN 0.306 nan 8.190 nan 0.000 0.450 207 P HA -0.194 nan 4.420 nan 0.000 0.215 207 P C 1.691 178.987 177.300 -0.007 0.000 1.153 207 P CA 1.615 64.707 63.100 -0.014 0.000 0.853 207 P CB 0.038 31.727 31.700 -0.018 0.000 0.788 208 E N -0.360 119.837 120.200 -0.004 0.000 2.077 208 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 208 E C 1.962 178.564 176.600 0.003 0.000 0.989 208 E CA 0.971 57.371 56.400 -0.001 0.000 0.800 208 E CB -0.502 29.198 29.700 0.001 0.000 0.746 208 E HN 0.120 nan 8.360 nan 0.000 0.452 209 I N 0.654 121.226 120.570 0.004 0.000 2.127 209 I HA -0.301 3.868 4.170 -0.002 0.000 0.241 209 I C 2.571 178.695 176.117 0.012 0.000 1.075 209 I CA 1.255 62.560 61.300 0.009 0.000 1.334 209 I CB -0.304 37.703 38.000 0.011 0.000 1.040 209 I HN 0.085 nan 8.210 nan 0.000 0.405 210 S N -0.034 115.672 115.700 0.010 0.000 2.383 210 S HA -0.258 4.211 4.470 -0.002 0.000 0.229 210 S C 1.943 176.547 174.600 0.007 0.000 1.030 210 S CA 1.390 59.597 58.200 0.012 0.000 1.002 210 S CB -0.301 62.903 63.200 0.007 0.000 0.829 210 S HN 0.460 nan 8.310 nan 0.000 0.467 211 Q N 0.295 120.097 119.800 0.002 0.000 2.079 211 Q HA 0.048 4.386 4.340 -0.002 0.000 0.200 211 Q C 2.436 178.438 176.000 0.004 0.000 0.974 211 Q CA 0.827 56.630 55.803 -0.000 0.000 0.840 211 Q CB -0.058 28.678 28.738 -0.003 0.000 0.898 211 Q HN 0.310 nan 8.270 nan 0.000 0.430 212 R N 0.191 120.694 120.500 0.006 0.000 2.115 212 R HA -0.040 4.299 4.340 -0.002 0.000 0.226 212 R C 2.087 178.394 176.300 0.011 0.000 1.100 212 R CA 0.782 56.887 56.100 0.008 0.000 0.980 212 R CB -0.163 30.142 30.300 0.009 0.000 0.875 212 R HN 0.298 nan 8.270 nan 0.000 0.445 213 I N 1.148 121.726 120.570 0.014 0.000 2.286 213 I HA -0.215 3.953 4.170 -0.002 0.000 0.245 213 I C 2.432 178.559 176.117 0.017 0.000 1.104 213 I CA 1.136 62.447 61.300 0.018 0.000 1.397 213 I CB -0.783 37.231 38.000 0.024 0.000 1.072 213 I HN 0.124 nan 8.210 nan 0.000 0.417 214 K N 1.448 121.856 120.400 0.013 0.000 2.097 214 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 214 K C 2.171 178.777 176.600 0.010 0.000 1.049 214 K CA 1.627 57.920 56.287 0.010 0.000 0.933 214 K CB -0.008 32.494 32.500 0.003 0.000 0.717 214 K HN 0.220 nan 8.250 nan 0.000 0.442 215 A N 1.418 124.243 122.820 0.009 0.000 1.898 215 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 215 A C 2.140 179.730 177.584 0.010 0.000 1.181 215 A CA 1.163 53.205 52.037 0.008 0.000 0.620 215 A CB -0.646 18.358 19.000 0.006 0.000 0.819 215 A HN 0.418 nan 8.150 nan 0.000 0.442 216 L N -0.193 121.037 121.223 0.012 0.000 2.046 216 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 216 L C 2.084 178.963 176.870 0.014 0.000 1.077 216 L CA 1.740 56.588 54.840 0.013 0.000 0.747 216 L CB -0.554 41.514 42.059 0.015 0.000 0.896 216 L HN 0.394 nan 8.230 nan 0.000 0.432 217 N N -0.204 118.506 118.700 0.017 0.000 2.149 217 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 217 N C 1.769 177.290 175.510 0.018 0.000 1.019 217 N CA 1.034 54.095 53.050 0.020 0.000 0.857 217 N CB -0.261 38.240 38.487 0.024 0.000 0.997 217 N HN 0.384 nan 8.380 nan 0.000 0.426 218 Q N 0.928 120.738 119.800 0.016 0.000 2.061 218 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 218 Q C 1.961 177.968 176.000 0.012 0.000 0.984 218 Q CA 1.187 56.999 55.803 0.014 0.000 0.846 218 Q CB -0.480 28.265 28.738 0.012 0.000 0.902 218 Q HN 0.637 nan 8.270 nan 0.000 0.421 219 E N 0.756 120.963 120.200 0.010 0.000 2.077 219 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 219 E C 2.045 178.650 176.600 0.009 0.000 0.989 219 E CA 0.714 57.119 56.400 0.008 0.000 0.800 219 E CB 0.077 29.781 29.700 0.008 0.000 0.746 219 E HN 0.240 nan 8.360 nan 0.000 0.452 220 R N 0.115 120.621 120.500 0.011 0.000 2.083 220 R HA -0.127 4.211 4.340 -0.002 0.000 0.237 220 R C 2.549 178.855 176.300 0.009 0.000 1.137 220 R CA 1.613 57.719 56.100 0.010 0.000 0.951 220 R CB -0.389 29.919 30.300 0.014 0.000 0.851 220 R HN 0.125 nan 8.270 nan 0.000 0.434 221 V N 0.985 120.906 119.914 0.012 0.000 2.343 221 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 221 V C 2.338 178.437 176.094 0.008 0.000 1.051 221 V CA 1.939 64.246 62.300 0.012 0.000 1.036 221 V CB -0.666 31.168 31.823 0.017 0.000 0.654 221 V HN 0.436 nan 8.190 nan 0.000 0.451 222 A N -0.374 122.451 122.820 0.008 0.000 2.121 222 A HA 0.121 4.440 4.320 -0.002 0.000 0.218 222 A C 2.056 179.642 177.584 0.003 0.000 1.154 222 A CA 1.492 53.532 52.037 0.005 0.000 0.679 222 A CB -0.376 18.627 19.000 0.006 0.000 0.795 222 A HN 0.593 nan 8.150 nan 0.000 0.458 223 A N -1.724 121.098 122.820 0.003 0.000 2.423 223 A HA 0.463 4.782 4.320 -0.002 0.000 0.246 223 A C 1.525 179.108 177.584 -0.002 0.000 1.278 223 A CA 0.871 52.909 52.037 0.001 0.000 0.903 223 A CB -0.848 18.153 19.000 0.001 0.000 0.997 223 A HN 1.760 nan 8.150 nan 0.000 0.510 224 G N -1.141 107.658 108.800 -0.002 0.000 2.147 224 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.244 224 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.244 224 G C -0.287 174.608 174.900 -0.009 0.000 1.005 224 G CA 0.325 45.421 45.100 -0.007 0.000 0.713 224 G HN 0.381 nan 8.290 nan 0.000 0.515 225 L N 0.882 122.104 121.223 -0.003 0.000 2.296 225 L HA 0.590 4.928 4.340 -0.002 0.000 0.286 225 L C -1.841 175.030 176.870 0.002 0.000 1.023 225 L CA -2.479 52.361 54.840 -0.001 0.000 0.812 225 L CB 1.489 43.551 42.059 0.005 0.000 1.223 225 L HN -0.146 nan 8.230 nan 0.000 0.421 226 P HA 0.177 nan 4.420 nan 0.000 0.272 226 P C -2.527 174.785 177.300 0.021 0.000 1.223 226 P CA -0.919 62.183 63.100 0.003 0.000 0.784 226 P CB -0.086 31.601 31.700 -0.022 0.000 0.923 227 P HA 0.179 nan 4.420 nan 0.000 0.274 227 P C -0.453 176.875 177.300 0.046 0.000 1.231 227 P CA 0.221 63.346 63.100 0.041 0.000 0.790 227 P CB 0.603 32.334 31.700 0.052 0.000 0.951 228 I N 2.371 122.964 120.570 0.038 0.000 2.365 228 I HA 0.210 4.379 4.170 -0.002 0.000 0.291 228 I C 0.777 176.928 176.117 0.058 0.000 1.004 228 I CA -0.681 60.640 61.300 0.035 0.000 1.311 228 I CB 0.487 38.501 38.000 0.023 0.000 1.401 228 I HN 0.099 nan 8.210 nan 0.000 0.491 229 L N 6.442 127.719 121.223 0.090 0.000 2.399 229 L HA 0.555 4.893 4.340 -0.002 0.000 0.265 229 L C -0.477 176.493 176.870 0.167 0.000 1.089 229 L CA -0.875 54.050 54.840 0.141 0.000 0.802 229 L CB 1.490 43.714 42.059 0.274 0.000 1.180 229 L HN 0.275 nan 8.230 nan 0.000 0.454 230 V N 0.709 120.733 119.914 0.183 0.000 2.487 230 V HA 0.372 4.490 4.120 -0.002 0.000 0.298 230 V C -0.498 175.797 176.094 0.335 0.000 1.028 230 V CA -0.649 61.769 62.300 0.197 0.000 0.860 230 V CB 1.490 33.376 31.823 0.106 0.000 0.991 230 V HN 0.691 nan 8.190 nan 0.000 0.427 231 H N 2.693 121.908 119.070 0.243 0.000 2.622 231 H HA 0.641 5.196 4.556 -0.002 0.000 0.363 231 H C -1.343 174.078 175.328 0.155 0.000 1.151 231 H CA -0.272 55.936 56.048 0.268 0.000 1.184 231 H CB 2.460 32.360 29.762 0.230 0.000 1.643 231 H HN 0.650 nan 8.280 nan 0.000 0.531 232 T N 2.896 117.118 114.554 -0.553 0.000 2.881 232 T HA 0.072 4.421 4.350 -0.002 0.000 0.290 232 T C -1.058 173.204 174.700 -0.731 0.000 1.000 232 T CA -0.828 60.969 62.100 -0.504 0.000 0.978 232 T CB 1.022 69.783 68.868 -0.178 0.000 0.997 232 T HN 0.648 nan 8.240 nan 0.000 0.443 233 D N 3.833 123.969 120.400 -0.439 0.000 2.374 233 D HA 0.386 5.025 4.640 -0.002 0.000 0.240 233 D C 0.681 176.940 176.300 -0.069 0.000 1.229 233 D CA -0.404 53.518 54.000 -0.130 0.000 0.895 233 D CB 0.819 41.641 40.800 0.037 0.000 1.046 233 D HN 0.617 nan 8.370 nan 0.000 0.498 234 A N 3.560 126.350 122.820 -0.050 0.000 2.370 234 A HA 0.397 4.715 4.320 -0.002 0.000 0.238 234 A C 1.913 179.498 177.584 0.001 0.000 1.289 234 A CA 0.498 52.517 52.037 -0.031 0.000 0.885 234 A CB -0.151 18.822 19.000 -0.046 0.000 0.961 234 A HN 0.588 nan 8.150 nan 0.000 0.499 235 A N -0.355 122.471 122.820 0.009 0.000 1.917 235 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 235 A C 1.990 179.592 177.584 0.029 0.000 1.182 235 A CA 1.692 53.739 52.037 0.016 0.000 0.633 235 A CB -0.258 18.712 19.000 -0.051 0.000 0.819 235 A HN 0.474 nan 8.150 nan 0.000 0.448 236 Q N -1.557 118.255 119.800 0.020 0.000 2.408 236 Q HA 0.260 4.599 4.340 -0.002 0.000 0.205 236 Q C 2.012 178.037 176.000 0.041 0.000 0.919 236 Q CA 0.877 56.701 55.803 0.035 0.000 0.932 236 Q CB 0.076 28.837 28.738 0.040 0.000 1.058 236 Q HN 0.682 nan 8.270 nan 0.000 0.517 237 A N 0.255 123.089 122.820 0.023 0.000 1.956 237 A HA 0.137 4.456 4.320 -0.002 0.000 0.212 237 A C 1.086 178.666 177.584 -0.006 0.000 1.188 237 A CA -0.065 51.977 52.037 0.008 0.000 0.675 237 A CB -0.102 18.890 19.000 -0.013 0.000 0.845 237 A HN 0.243 nan 8.150 nan 0.000 0.455 238 L N 0.130 121.333 121.223 -0.032 0.000 2.540 238 L HA 0.297 4.636 4.340 -0.002 0.000 0.276 238 L C 1.603 178.425 176.870 -0.081 0.000 1.212 238 L CA 0.918 55.670 54.840 -0.147 0.000 0.893 238 L CB 0.157 42.030 42.059 -0.311 0.000 1.138 238 L HN 0.631 nan 8.230 nan 0.000 0.491 239 G N 2.457 111.204 108.800 -0.089 0.000 2.212 239 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.266 239 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.266 239 G C 1.001 175.979 174.900 0.129 0.000 0.978 239 G CA 0.677 45.822 45.100 0.074 0.000 0.632 239 G HN 0.703 nan 8.290 nan 0.000 0.537 240 K N -0.124 120.324 120.400 0.080 0.000 2.365 240 K HA 0.232 4.551 4.320 -0.002 0.000 0.195 240 K C 1.086 177.723 176.600 0.061 0.000 1.079 240 K CA 1.010 57.348 56.287 0.084 0.000 0.979 240 K CB 0.424 32.966 32.500 0.071 0.000 0.929 240 K HN 0.730 nan 8.250 nan 0.000 0.523 241 Q N 0.228 120.047 119.800 0.030 0.000 2.575 241 Q HA 0.292 4.631 4.340 -0.002 0.000 0.290 241 Q C -1.264 174.727 176.000 -0.016 0.000 0.963 241 Q CA -1.095 54.715 55.803 0.012 0.000 0.783 241 Q CB 1.451 30.193 28.738 0.008 0.000 1.467 241 Q HN -0.084 nan 8.270 nan 0.000 0.402 242 R N 1.009 121.495 120.500 -0.025 0.000 2.522 242 R HA 0.292 4.630 4.340 -0.002 0.000 0.284 242 R C -1.244 175.021 176.300 -0.059 0.000 1.032 242 R CA 0.096 56.169 56.100 -0.046 0.000 1.049 242 R CB 0.497 30.771 30.300 -0.043 0.000 0.956 242 R HN 0.472 nan 8.270 nan 0.000 0.422 243 V N 5.335 125.199 119.914 -0.084 0.000 2.444 243 V HA 0.245 4.363 4.120 -0.002 0.000 0.294 243 V C -0.471 175.548 176.094 -0.125 0.000 1.022 243 V CA -0.590 61.648 62.300 -0.104 0.000 0.850 243 V CB 1.573 33.323 31.823 -0.122 0.000 0.992 243 V HN 0.810 nan 8.190 nan 0.000 0.426 244 D N 3.591 123.915 120.400 -0.127 0.000 2.788 244 D HA 0.224 4.863 4.640 -0.002 0.000 0.247 244 D C 0.747 176.944 176.300 -0.173 0.000 1.236 244 D CA -0.352 53.563 54.000 -0.142 0.000 0.898 244 D CB 2.682 43.421 40.800 -0.101 0.000 1.401 244 D HN 0.371 nan 8.370 nan 0.000 0.549 245 V N 2.051 121.810 119.914 -0.258 0.000 2.626 245 V HA -0.090 4.029 4.120 -0.002 0.000 0.252 245 V C 1.630 177.623 176.094 -0.167 0.000 1.067 245 V CA 1.104 63.211 62.300 -0.322 0.000 1.081 245 V CB -0.325 31.066 31.823 -0.722 0.000 0.686 245 V HN 0.388 nan 8.190 nan 0.000 0.468 246 E N 0.851 120.975 120.200 -0.126 0.000 2.072 246 E HA -0.139 4.210 4.350 -0.002 0.000 0.190 246 E C 1.987 178.546 176.600 -0.067 0.000 0.982 246 E CA 1.526 57.878 56.400 -0.081 0.000 0.803 246 E CB -0.524 29.134 29.700 -0.070 0.000 0.755 246 E HN 0.660 nan 8.360 nan 0.000 0.453 247 D N 0.652 121.009 120.400 -0.071 0.000 2.117 247 D HA -0.092 4.546 4.640 -0.002 0.000 0.197 247 D C 2.142 178.411 176.300 -0.052 0.000 0.987 247 D CA 0.651 54.617 54.000 -0.056 0.000 0.829 247 D CB -0.167 40.599 40.800 -0.056 0.000 0.961 247 D HN 0.155 nan 8.370 nan 0.000 0.460 248 L N -0.520 120.663 121.223 -0.067 0.000 2.179 248 L HA 0.064 4.402 4.340 -0.002 0.000 0.208 248 L C 1.805 178.653 176.870 -0.036 0.000 1.096 248 L CA 0.817 55.623 54.840 -0.056 0.000 0.779 248 L CB -0.290 41.723 42.059 -0.077 0.000 0.922 248 L HN 0.183 nan 8.230 nan 0.000 0.443 249 G N 0.240 109.018 108.800 -0.037 0.000 2.184 249 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.264 249 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.264 249 G C 0.461 175.364 174.900 0.006 0.000 0.975 249 G CA 0.335 45.423 45.100 -0.019 0.000 0.642 249 G HN 0.288 nan 8.290 nan 0.000 0.536 250 V N -2.371 117.558 119.914 0.024 0.000 3.003 250 V HA 0.573 4.692 4.120 -0.002 0.000 0.305 250 V C 1.097 177.258 176.094 0.112 0.000 1.078 250 V CA 0.447 62.791 62.300 0.074 0.000 1.083 250 V CB 1.274 33.153 31.823 0.092 0.000 1.039 250 V HN 0.084 nan 8.190 nan 0.000 0.481 251 D N 1.074 121.492 120.400 0.030 0.000 2.301 251 D HA 0.189 4.827 4.640 -0.002 0.000 0.206 251 D C -0.001 176.045 176.300 -0.424 0.000 0.979 251 D CA 1.293 55.152 54.000 -0.235 0.000 0.874 251 D CB 0.307 40.870 40.800 -0.395 0.000 0.968 251 D HN 0.582 nan 8.370 nan 0.000 0.510 252 F N 0.159 120.234 119.950 0.209 0.000 2.576 252 F HA 0.519 5.045 4.527 -0.002 0.000 0.313 252 F C -0.437 175.600 175.800 0.394 0.000 1.078 252 F CA -1.088 57.080 58.000 0.279 0.000 0.921 252 F CB 2.655 41.831 39.000 0.294 0.000 1.232 252 F HN -0.346 nan 8.300 nan 0.000 0.459 253 L N 1.627 123.215 121.223 0.608 0.000 2.543 253 L HA 0.547 4.886 4.340 -0.002 0.000 0.265 253 L C -1.140 175.906 176.870 0.293 0.000 0.945 253 L CA -0.096 54.935 54.840 0.317 0.000 0.869 253 L CB 2.120 44.268 42.059 0.148 0.000 1.294 253 L HN 0.604 nan 8.230 nan 0.000 0.405 254 T N 5.754 120.450 114.554 0.236 0.000 2.806 254 T HA 0.565 4.914 4.350 -0.002 0.000 0.290 254 T C -0.150 174.632 174.700 0.138 0.000 0.966 254 T CA 0.036 62.269 62.100 0.222 0.000 1.060 254 T CB 0.664 69.685 68.868 0.255 0.000 0.927 254 T HN 0.339 nan 8.240 nan 0.000 0.485 255 I N 3.036 123.701 120.570 0.157 0.000 2.433 255 I HA 0.474 4.642 4.170 -0.002 0.000 0.292 255 I C -0.674 175.580 176.117 0.228 0.000 1.001 255 I CA -1.005 60.414 61.300 0.198 0.000 1.119 255 I CB 1.955 40.083 38.000 0.213 0.000 1.289 255 I HN 0.256 nan 8.210 nan 0.000 0.438 256 V N 5.290 125.368 119.914 0.272 0.000 2.380 256 V HA 0.263 4.382 4.120 -0.002 0.000 0.286 256 V C 1.029 177.127 176.094 0.007 0.000 1.015 256 V CA -0.449 61.929 62.300 0.131 0.000 0.834 256 V CB 1.192 33.021 31.823 0.009 0.000 1.009 256 V HN 1.015 nan 8.190 nan 0.000 0.428 257 G N 2.776 111.500 108.800 -0.125 0.000 2.442 257 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.219 257 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.219 257 G C 1.056 175.631 174.900 -0.540 0.000 1.141 257 G CA 1.491 46.232 45.100 -0.598 0.000 0.763 257 G HN 1.080 nan 8.290 nan 0.000 0.554 258 H N -0.846 118.066 119.070 -0.264 0.000 2.556 258 H HA 0.327 4.881 4.556 -0.002 0.000 0.268 258 H C 1.803 177.048 175.328 -0.139 0.000 0.996 258 H CA 0.550 56.484 56.048 -0.190 0.000 1.157 258 H CB 0.321 30.016 29.762 -0.110 0.000 1.355 258 H HN 0.129 nan 8.280 nan 0.000 0.597 259 K N 0.839 121.023 120.400 -0.360 0.000 2.379 259 K HA 0.049 4.368 4.320 -0.002 0.000 0.194 259 K C -0.097 176.552 176.600 0.081 0.000 1.031 259 K CA 0.259 56.453 56.287 -0.155 0.000 1.037 259 K CB 0.247 32.706 32.500 -0.069 0.000 0.824 259 K HN 0.611 nan 8.250 nan 0.000 0.516 260 F N -2.439 117.519 119.950 0.014 0.000 2.749 260 F HA 0.337 4.863 4.527 -0.002 0.000 0.380 260 F C -0.827 175.154 175.800 0.302 0.000 1.365 260 F CA -1.371 56.728 58.000 0.164 0.000 1.186 260 F CB -0.297 38.782 39.000 0.132 0.000 1.080 260 F HN -0.093 nan 8.300 nan 0.000 0.513 261 Y N -0.593 119.687 120.300 -0.033 0.000 4.272 261 Y HA -0.149 4.400 4.550 -0.002 0.000 0.232 261 Y C 1.063 176.912 175.900 -0.085 0.000 1.149 261 Y CA 0.156 58.241 58.100 -0.025 0.000 1.961 261 Y CB -1.484 36.977 38.460 0.001 0.000 1.611 261 Y HN 0.665 nan 8.280 nan 0.000 0.682 262 G N -0.855 107.849 108.800 -0.160 0.000 2.932 262 G HA2 0.759 4.717 3.960 -0.002 0.000 0.283 262 G HA3 0.759 4.717 3.960 -0.002 0.000 0.283 262 G C -2.676 172.148 174.900 -0.127 0.000 1.336 262 G CA -1.599 43.391 45.100 -0.182 0.000 1.056 262 G HN -0.050 nan 8.290 nan 0.000 0.522 263 P HA 0.205 nan 4.420 nan 0.000 0.274 263 P C -0.180 177.099 177.300 -0.034 0.000 1.256 263 P CA -0.519 62.551 63.100 -0.049 0.000 0.795 263 P CB 1.019 32.696 31.700 -0.038 0.000 1.038 264 R N 1.099 121.575 120.500 -0.039 0.000 4.160 264 R HA 0.153 4.492 4.340 -0.002 0.000 0.216 264 R C 0.710 177.008 176.300 -0.002 0.000 2.009 264 R CA 0.149 56.221 56.100 -0.047 0.000 1.664 264 R CB -1.515 28.700 30.300 -0.143 0.000 1.216 264 R HN 0.565 nan 8.270 nan 0.000 0.648 265 I N -4.590 115.994 120.570 0.023 0.000 3.436 265 I HA 0.849 5.018 4.170 -0.002 0.000 0.296 265 I C 0.252 176.429 176.117 0.101 0.000 1.143 265 I CA -1.133 60.202 61.300 0.057 0.000 1.009 265 I CB 2.116 40.145 38.000 0.048 0.000 1.301 265 I HN -0.061 nan 8.210 nan 0.000 0.503 266 G N -0.091 108.796 108.800 0.146 0.000 2.921 266 G HA2 0.864 4.822 3.960 -0.002 0.000 0.291 266 G HA3 0.864 4.822 3.960 -0.002 0.000 0.291 266 G C -1.841 173.199 174.900 0.233 0.000 1.370 266 G CA -0.418 44.788 45.100 0.177 0.000 0.847 266 G HN 1.144 nan 8.290 nan 0.000 0.532 267 A N -1.518 121.415 122.820 0.189 0.000 2.599 267 A HA 0.781 5.100 4.320 -0.002 0.000 0.290 267 A C -2.205 175.443 177.584 0.107 0.000 1.101 267 A CA -0.511 51.600 52.037 0.124 0.000 0.674 267 A CB 1.851 20.889 19.000 0.062 0.000 1.277 267 A HN 1.659 nan 8.150 nan 0.000 0.419 268 L N 0.459 121.720 121.223 0.063 0.000 2.410 268 L HA 0.682 5.021 4.340 -0.002 0.000 0.270 268 L C -1.238 175.695 176.870 0.106 0.000 0.983 268 L CA -0.459 54.449 54.840 0.112 0.000 0.822 268 L CB 1.712 43.824 42.059 0.088 0.000 1.285 268 L HN 0.802 nan 8.230 nan 0.000 0.409 269 Y N 5.597 125.927 120.300 0.050 0.000 2.320 269 Y HA 0.758 5.307 4.550 -0.002 0.000 0.334 269 Y C -1.101 174.826 175.900 0.046 0.000 1.055 269 Y CA -0.540 57.564 58.100 0.007 0.000 1.143 269 Y CB 0.965 39.424 38.460 -0.001 0.000 1.193 269 Y HN 0.529 nan 8.280 nan 0.000 0.477 270 I N 6.714 126.863 120.570 -0.703 0.000 2.439 270 I HA 0.342 4.510 4.170 -0.002 0.000 0.285 270 I C -0.446 175.074 176.117 -0.994 0.000 1.021 270 I CA -0.758 60.108 61.300 -0.723 0.000 1.091 270 I CB 1.681 39.455 38.000 -0.377 0.000 1.242 270 I HN 0.580 nan 8.210 nan 0.000 0.439 271 R N 5.168 125.053 120.500 -1.025 0.000 2.458 271 R HA 0.323 4.662 4.340 -0.002 0.000 0.303 271 R C 0.877 176.977 176.300 -0.333 0.000 1.013 271 R CA 0.820 56.539 56.100 -0.635 0.000 1.026 271 R CB 0.148 30.255 30.300 -0.322 0.000 0.948 271 R HN 0.985 nan 8.270 nan 0.000 0.417 272 G N 4.734 113.409 108.800 -0.208 0.000 2.371 272 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.299 272 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.299 272 G C -0.036 174.873 174.900 0.016 0.000 1.014 272 G CA 0.267 45.396 45.100 0.049 0.000 1.097 272 G HN 0.628 nan 8.290 nan 0.000 0.512 273 L N 0.309 121.436 121.223 -0.161 0.000 2.601 273 L HA 0.448 4.787 4.340 -0.002 0.000 0.277 273 L C 1.569 178.363 176.870 -0.126 0.000 1.219 273 L CA 2.194 56.883 54.840 -0.250 0.000 0.915 273 L CB 0.284 42.115 42.059 -0.379 0.000 1.160 273 L HN 1.778 nan 8.230 nan 0.000 0.494 274 G N 3.150 111.888 108.800 -0.103 0.000 5.005 274 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.251 274 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.251 274 G C 0.981 175.851 174.900 -0.049 0.000 1.536 274 G CA 0.421 45.542 45.100 0.034 0.000 1.060 274 G HN 0.677 nan 8.290 nan 0.000 0.683 275 E N -0.083 120.073 120.200 -0.074 0.000 2.051 275 E HA 0.063 4.411 4.350 -0.002 0.000 0.192 275 E C 2.258 178.601 176.600 -0.428 0.000 0.991 275 E CA 1.859 58.111 56.400 -0.247 0.000 0.799 275 E CB -0.092 29.463 29.700 -0.242 0.000 0.748 275 E HN 0.552 nan 8.360 nan 0.000 0.449 276 F N -0.698 119.199 119.950 -0.088 0.000 2.419 276 F HA 0.160 4.686 4.527 -0.002 0.000 0.283 276 F C 0.836 176.566 175.800 -0.116 0.000 1.044 276 F CA 0.213 58.158 58.000 -0.092 0.000 1.376 276 F CB 0.363 39.303 39.000 -0.102 0.000 1.131 276 F HN -0.258 nan 8.300 nan 0.000 0.585 277 T N 3.527 118.087 114.554 0.009 0.000 2.779 277 T HA 0.341 4.690 4.350 -0.002 0.000 0.280 277 T C -2.573 172.064 174.700 -0.104 0.000 0.987 277 T CA -1.537 60.494 62.100 -0.115 0.000 0.966 277 T CB 1.679 70.334 68.868 -0.354 0.000 0.933 277 T HN -0.212 nan 8.240 nan 0.000 0.442 278 P HA 0.413 nan 4.420 nan 0.000 0.275 278 P C -1.104 176.237 177.300 0.068 0.000 1.228 278 P CA -0.707 62.348 63.100 -0.075 0.000 0.786 278 P CB 0.917 32.477 31.700 -0.235 0.000 0.927 279 L N 3.702 124.945 121.223 0.033 0.000 2.441 279 L HA 0.413 4.751 4.340 -0.002 0.000 0.270 279 L C -1.520 175.451 176.870 0.170 0.000 0.973 279 L CA -0.808 54.121 54.840 0.149 0.000 0.842 279 L CB 1.045 43.064 42.059 -0.067 0.000 1.239 279 L HN 0.218 nan 8.230 nan 0.000 0.406 280 Y N 6.656 127.061 120.300 0.175 0.000 2.367 280 Y HA 0.511 5.060 4.550 -0.002 0.000 0.342 280 Y C -1.887 174.151 175.900 0.229 0.000 0.979 280 Y CA -1.920 56.294 58.100 0.188 0.000 1.161 280 Y CB 1.054 39.590 38.460 0.128 0.000 1.155 280 Y HN 0.483 nan 8.280 nan 0.000 0.503 281 P HA 0.107 nan 4.420 nan 0.000 0.274 281 P C -0.037 177.278 177.300 0.025 0.000 1.231 281 P CA -0.101 63.029 63.100 0.051 0.000 0.790 281 P CB 1.258 32.824 31.700 -0.223 0.000 0.951 282 M N 0.298 119.795 119.600 -0.172 0.000 2.394 282 M HA 0.101 4.580 4.480 -0.002 0.000 0.266 282 M C 0.712 176.856 176.300 -0.260 0.000 1.098 282 M CA 1.173 56.239 55.300 -0.389 0.000 1.149 282 M CB -0.044 32.280 32.600 -0.460 0.000 1.369 282 M HN 0.231 nan 8.290 nan 0.000 0.450 283 L N -0.193 120.816 121.223 -0.357 0.000 2.334 283 L HA 0.527 4.866 4.340 -0.002 0.000 0.273 283 L C -1.263 175.237 176.870 -0.617 0.000 1.013 283 L CA -0.719 53.953 54.840 -0.281 0.000 0.816 283 L CB 1.597 43.575 42.059 -0.135 0.000 1.278 283 L HN -0.068 nan 8.230 nan 0.000 0.431 284 F N 0.349 120.311 119.950 0.020 0.000 2.540 284 F HA 0.822 5.348 4.527 -0.003 0.000 0.317 284 F C 0.620 176.425 175.800 0.009 0.000 1.104 284 F CA -0.326 57.683 58.000 0.015 0.000 0.913 284 F CB 2.200 41.213 39.000 0.023 0.000 1.170 284 F HN 0.564 nan 8.300 nan 0.000 0.450 285 G N 0.799 109.684 108.800 0.141 0.000 2.452 285 G HA2 0.339 4.298 3.960 -0.002 0.000 0.224 285 G HA3 0.339 4.298 3.960 -0.002 0.000 0.224 285 G C 0.024 174.951 174.900 0.045 0.000 1.208 285 G CA -0.138 45.010 45.100 0.080 0.000 0.946 285 G HN 0.882 nan 8.290 nan 0.000 0.481 286 G N -0.224 108.591 108.800 0.026 0.000 3.332 286 G HA2 0.504 4.462 3.960 -0.002 0.000 0.242 286 G HA3 0.504 4.462 3.960 -0.002 0.000 0.242 286 G C 1.355 176.256 174.900 0.002 0.000 1.276 286 G CA 1.567 46.676 45.100 0.016 0.000 0.988 286 G HN 2.302 nan 8.290 nan 0.000 0.517 287 G N -0.967 107.827 108.800 -0.010 0.000 2.195 287 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.246 287 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.246 287 G C 0.469 175.357 174.900 -0.021 0.000 0.984 287 G CA 0.198 45.282 45.100 -0.027 0.000 0.633 287 G HN 0.632 nan 8.290 nan 0.000 0.525 288 Q N 0.522 120.321 119.800 -0.002 0.000 2.474 288 Q HA 0.506 4.845 4.340 -0.002 0.000 0.256 288 Q C 0.902 176.927 176.000 0.041 0.000 1.048 288 Q CA 0.392 56.209 55.803 0.022 0.000 0.922 288 Q CB 0.294 29.052 28.738 0.032 0.000 1.288 288 Q HN 0.334 nan 8.270 nan 0.000 0.484 289 E N 1.248 121.498 120.200 0.084 0.000 2.328 289 E HA -0.303 4.045 4.350 -0.002 0.000 0.233 289 E C -0.679 176.008 176.600 0.144 0.000 1.219 289 E CA 1.024 57.504 56.400 0.133 0.000 0.717 289 E CB -1.297 28.496 29.700 0.155 0.000 1.210 289 E HN 0.713 nan 8.360 nan 0.000 0.381 290 R N -1.010 119.528 120.500 0.064 0.000 3.758 290 R HA -0.287 4.052 4.340 -0.002 0.000 0.299 290 R C 0.530 176.669 176.300 -0.270 0.000 1.182 290 R CA 0.964 57.053 56.100 -0.018 0.000 0.809 290 R CB -1.719 28.668 30.300 0.145 0.000 1.249 290 R HN 0.412 nan 8.270 nan 0.000 0.497 291 N N -2.739 115.848 118.700 -0.187 0.000 2.936 291 N HA -0.240 4.498 4.740 -0.002 0.000 0.236 291 N C 0.248 175.557 175.510 -0.334 0.000 0.930 291 N CA 1.734 54.631 53.050 -0.256 0.000 0.966 291 N CB -1.115 37.201 38.487 -0.286 0.000 1.090 291 N HN 0.387 nan 8.380 nan 0.000 0.592 292 F N -0.383 119.528 119.950 -0.066 0.000 2.367 292 F HA 0.228 4.754 4.527 -0.002 0.000 0.298 292 F C 1.747 177.496 175.800 -0.085 0.000 1.094 292 F CA 0.828 58.782 58.000 -0.077 0.000 1.409 292 F CB 0.254 39.225 39.000 -0.049 0.000 1.064 292 F HN -0.043 nan 8.300 nan 0.000 0.528 293 R N 0.441 120.997 120.500 0.094 0.000 2.928 293 R HA 0.267 4.606 4.340 -0.002 0.000 0.248 293 R C -3.181 173.133 176.300 0.023 0.000 1.796 293 R CA -2.012 54.114 56.100 0.043 0.000 1.477 293 R CB 0.254 30.605 30.300 0.085 0.000 1.484 293 R HN -0.081 nan 8.270 nan 0.000 0.623 294 P HA 0.449 nan 4.420 nan 0.000 0.272 294 P C -0.243 177.061 177.300 0.007 0.000 1.240 294 P CA 0.325 63.419 63.100 -0.010 0.000 0.791 294 P CB 0.797 32.481 31.700 -0.027 0.000 0.978 295 G N -0.920 107.889 108.800 0.015 0.000 2.627 295 G HA2 0.036 3.995 3.960 -0.002 0.000 0.680 295 G HA3 0.036 3.995 3.960 -0.002 0.000 0.680 295 G C -0.780 174.132 174.900 0.020 0.000 1.341 295 G CA -0.930 44.181 45.100 0.019 0.000 0.835 295 G HN 0.525 nan 8.290 nan 0.000 0.643 296 T N 2.356 116.920 114.554 0.017 0.000 2.908 296 T HA 0.328 4.676 4.350 -0.002 0.000 0.301 296 T C 0.706 175.411 174.700 0.009 0.000 1.019 296 T CA 0.637 62.745 62.100 0.012 0.000 1.152 296 T CB 0.516 69.393 68.868 0.015 0.000 0.966 296 T HN 0.592 nan 8.240 nan 0.000 0.540 297 E N 2.636 122.838 120.200 0.002 0.000 2.373 297 E HA 0.078 4.426 4.350 -0.002 0.000 0.267 297 E C 0.538 177.118 176.600 -0.033 0.000 1.032 297 E CA -0.297 56.097 56.400 -0.011 0.000 0.889 297 E CB 0.306 29.994 29.700 -0.020 0.000 0.984 297 E HN 0.347 nan 8.360 nan 0.000 0.425 298 N N 2.503 121.172 118.700 -0.051 0.000 2.968 298 N HA 0.021 4.760 4.740 -0.002 0.000 0.271 298 N C -0.101 175.353 175.510 -0.093 0.000 1.174 298 N CA 0.100 53.117 53.050 -0.056 0.000 1.096 298 N CB 0.177 38.635 38.487 -0.047 0.000 1.403 298 N HN 0.378 nan 8.380 nan 0.000 0.522 299 T N 1.891 116.401 114.554 -0.074 0.000 2.653 299 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 299 T C -0.942 173.711 174.700 -0.077 0.000 1.035 299 T CA 1.394 63.443 62.100 -0.086 0.000 1.154 299 T CB -0.711 68.129 68.868 -0.047 0.000 0.862 299 T HN 0.453 nan 8.240 nan 0.000 0.441 300 P HA 0.011 nan 4.420 nan 0.000 0.216 300 P C 1.699 178.969 177.300 -0.050 0.000 1.153 300 P CA 0.918 63.999 63.100 -0.032 0.000 0.848 300 P CB -0.136 31.550 31.700 -0.023 0.000 0.787 301 M N -1.430 118.131 119.600 -0.067 0.000 2.117 301 M HA -0.106 4.373 4.480 -0.002 0.000 0.262 301 M C 2.201 178.435 176.300 -0.111 0.000 1.065 301 M CA 1.654 56.912 55.300 -0.071 0.000 1.114 301 M CB -1.371 31.191 32.600 -0.063 0.000 1.361 301 M HN -0.013 nan 8.290 nan 0.000 0.408 302 I N 0.107 120.553 120.570 -0.206 0.000 2.252 302 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 302 I C 2.634 178.635 176.117 -0.194 0.000 1.102 302 I CA 1.073 62.148 61.300 -0.375 0.000 1.385 302 I CB -0.568 37.031 38.000 -0.669 0.000 1.064 302 I HN 0.206 nan 8.210 nan 0.000 0.414 303 A N 0.943 123.695 122.820 -0.112 0.000 1.908 303 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 303 A C 2.429 180.015 177.584 0.004 0.000 1.181 303 A CA 2.124 54.142 52.037 -0.033 0.000 0.627 303 A CB -1.476 17.518 19.000 -0.011 0.000 0.818 303 A HN 0.472 nan 8.150 nan 0.000 0.445 304 G N -0.589 108.209 108.800 -0.004 0.000 2.402 304 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.216 304 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.216 304 G C 1.478 176.402 174.900 0.040 0.000 1.162 304 G CA 1.086 46.197 45.100 0.019 0.000 0.777 304 G HN 0.447 nan 8.290 nan 0.000 0.539 305 L N 1.587 122.829 121.223 0.033 0.000 2.046 305 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 305 L C 2.826 179.815 176.870 0.199 0.000 1.077 305 L CA 2.245 57.145 54.840 0.100 0.000 0.747 305 L CB -0.925 41.215 42.059 0.134 0.000 0.896 305 L HN 0.177 nan 8.230 nan 0.000 0.432 306 G N -0.997 107.900 108.800 0.161 0.000 2.418 306 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.217 306 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.217 306 G C 1.685 176.680 174.900 0.158 0.000 1.158 306 G CA 0.989 46.197 45.100 0.180 0.000 0.771 306 G HN 0.350 nan 8.290 nan 0.000 0.545 307 K N 1.160 121.635 120.400 0.125 0.000 2.097 307 K HA 0.210 4.529 4.320 -0.002 0.000 0.205 307 K C 2.653 179.351 176.600 0.163 0.000 1.050 307 K CA 1.447 57.806 56.287 0.119 0.000 0.938 307 K CB -0.666 31.887 32.500 0.089 0.000 0.718 307 K HN 0.155 nan 8.250 nan 0.000 0.442 308 A N 0.606 123.545 122.820 0.198 0.000 1.908 308 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 308 A C 2.373 180.217 177.584 0.434 0.000 1.181 308 A CA 2.067 54.283 52.037 0.298 0.000 0.627 308 A CB -1.056 18.065 19.000 0.201 0.000 0.818 308 A HN 0.422 nan 8.150 nan 0.000 0.445 309 A N -0.228 122.844 122.820 0.421 0.000 1.930 309 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 309 A C 1.898 179.572 177.584 0.150 0.000 1.175 309 A CA 1.584 53.787 52.037 0.276 0.000 0.627 309 A CB -0.515 18.628 19.000 0.239 0.000 0.815 309 A HN 0.643 nan 8.150 nan 0.000 0.443 310 E N -0.095 120.192 120.200 0.145 0.000 2.077 310 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 310 E C 1.923 178.577 176.600 0.091 0.000 0.989 310 E CA 1.219 57.676 56.400 0.095 0.000 0.800 310 E CB -0.316 29.436 29.700 0.086 0.000 0.746 310 E HN 0.633 nan 8.360 nan 0.000 0.452 311 L N 0.489 121.795 121.223 0.138 0.000 2.083 311 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 311 L C 2.485 179.474 176.870 0.198 0.000 1.083 311 L CA 0.618 55.556 54.840 0.164 0.000 0.752 311 L CB -0.380 41.810 42.059 0.218 0.000 0.899 311 L HN 0.051 nan 8.230 nan 0.000 0.433 312 V N -0.409 119.637 119.914 0.221 0.000 2.295 312 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 312 V C 2.569 178.675 176.094 0.021 0.000 1.049 312 V CA 2.428 64.828 62.300 0.167 0.000 1.024 312 V CB -0.743 31.097 31.823 0.028 0.000 0.648 312 V HN 0.485 nan 8.190 nan 0.000 0.447 313 T N -0.712 113.844 114.554 0.004 0.000 2.746 313 T HA -0.294 4.055 4.350 -0.002 0.000 0.267 313 T C 1.916 176.585 174.700 -0.053 0.000 1.039 313 T CA 2.003 64.086 62.100 -0.029 0.000 1.142 313 T CB -0.209 68.651 68.868 -0.013 0.000 0.866 313 T HN 0.513 nan 8.240 nan 0.000 0.444 314 Q N 1.108 120.877 119.800 -0.051 0.000 2.083 314 Q HA 0.007 4.345 4.340 -0.002 0.000 0.198 314 Q C 1.394 177.290 176.000 -0.173 0.000 0.969 314 Q CA 1.236 56.988 55.803 -0.084 0.000 0.838 314 Q CB 0.143 28.847 28.738 -0.056 0.000 0.900 314 Q HN 0.352 nan 8.270 nan 0.000 0.436 315 N N -1.281 117.242 118.700 -0.295 0.000 2.170 315 N HA 0.030 4.769 4.740 -0.002 0.000 0.222 315 N C 0.721 175.801 175.510 -0.717 0.000 1.218 315 N CA 0.211 52.895 53.050 -0.611 0.000 0.889 315 N CB -0.106 37.744 38.487 -1.061 0.000 1.083 315 N HN 0.222 nan 8.380 nan 0.000 0.520 316 C N 1.642 120.751 119.300 -0.320 0.000 2.385 316 C HA -0.174 4.284 4.460 -0.002 0.000 0.275 316 C C 2.639 177.577 174.990 -0.086 0.000 1.207 316 C CA 1.516 60.472 59.018 -0.102 0.000 1.760 316 C CB -0.595 27.127 27.740 -0.031 0.000 2.051 316 C HN 0.549 nan 8.230 nan 0.000 0.467 317 E N 0.030 120.161 120.200 -0.116 0.000 2.051 317 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 317 E C 2.227 178.790 176.600 -0.061 0.000 0.991 317 E CA 1.390 57.749 56.400 -0.068 0.000 0.799 317 E CB -0.288 29.371 29.700 -0.068 0.000 0.748 317 E HN 0.671 nan 8.360 nan 0.000 0.449 318 A N 0.214 122.953 122.820 -0.135 0.000 1.908 318 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 318 A C 1.934 179.532 177.584 0.024 0.000 1.181 318 A CA 1.572 53.551 52.037 -0.098 0.000 0.627 318 A CB -0.912 17.972 19.000 -0.194 0.000 0.818 318 A HN 0.416 nan 8.150 nan 0.000 0.445 319 Y N -0.280 120.015 120.300 -0.008 0.000 2.114 319 Y HA -0.167 4.381 4.550 -0.002 0.000 0.284 319 Y C 2.405 178.332 175.900 0.044 0.000 1.143 319 Y CA 0.939 59.041 58.100 0.003 0.000 1.135 319 Y CB -1.116 37.329 38.460 -0.025 0.000 0.980 319 Y HN 0.559 nan 8.280 nan 0.000 0.499 320 E N 0.061 120.371 120.200 0.182 0.000 2.049 320 E HA -0.272 4.077 4.350 -0.002 0.000 0.198 320 E C 2.371 179.022 176.600 0.086 0.000 1.007 320 E CA 1.510 57.974 56.400 0.107 0.000 0.809 320 E CB -0.243 29.493 29.700 0.061 0.000 0.749 320 E HN 0.375 nan 8.360 nan 0.000 0.450 321 A N 0.062 122.927 122.820 0.075 0.000 1.933 321 A HA -0.238 4.080 4.320 -0.002 0.000 0.218 321 A C 1.975 179.601 177.584 0.069 0.000 1.175 321 A CA 1.999 54.069 52.037 0.055 0.000 0.628 321 A CB -0.908 18.115 19.000 0.039 0.000 0.814 321 A HN 0.557 nan 8.150 nan 0.000 0.444 322 H N -0.694 118.395 119.070 0.032 0.000 2.326 322 H HA 0.001 4.555 4.556 -0.002 0.000 0.301 322 H C 1.956 177.301 175.328 0.028 0.000 1.081 322 H CA 2.174 58.239 56.048 0.029 0.000 1.334 322 H CB -0.249 29.538 29.762 0.043 0.000 1.385 322 H HN 0.419 nan 8.280 nan 0.000 0.504 323 M N -0.299 119.322 119.600 0.034 0.000 2.117 323 M HA -0.144 4.335 4.480 -0.002 0.000 0.262 323 M C 2.586 178.854 176.300 -0.053 0.000 1.065 323 M CA 1.770 57.054 55.300 -0.026 0.000 1.114 323 M CB -0.169 32.462 32.600 0.052 0.000 1.361 323 M HN 0.251 nan 8.290 nan 0.000 0.408 324 R N 0.647 121.136 120.500 -0.019 0.000 2.080 324 R HA -0.226 4.112 4.340 -0.002 0.000 0.236 324 R C 1.756 178.039 176.300 -0.029 0.000 1.137 324 R CA 2.441 58.535 56.100 -0.010 0.000 0.943 324 R CB -0.394 29.910 30.300 0.006 0.000 0.846 324 R HN 0.321 nan 8.270 nan 0.000 0.431 325 D N -0.677 119.687 120.400 -0.059 0.000 2.116 325 D HA -0.164 4.474 4.640 -0.002 0.000 0.193 325 D C 1.797 178.065 176.300 -0.053 0.000 0.998 325 D CA 1.840 55.801 54.000 -0.065 0.000 0.836 325 D CB 0.106 40.842 40.800 -0.107 0.000 0.951 325 D HN 0.138 nan 8.370 nan 0.000 0.449 326 V N 0.323 120.155 119.914 -0.136 0.000 2.379 326 V HA -0.108 4.010 4.120 -0.002 0.000 0.245 326 V C 2.595 178.707 176.094 0.029 0.000 1.044 326 V CA 1.271 63.528 62.300 -0.071 0.000 1.036 326 V CB -0.593 31.107 31.823 -0.205 0.000 0.664 326 V HN 0.234 nan 8.190 nan 0.000 0.453 327 R N 0.577 121.074 120.500 -0.004 0.000 2.073 327 R HA -0.184 4.154 4.340 -0.002 0.000 0.234 327 R C 1.949 178.253 176.300 0.007 0.000 1.134 327 R CA 2.167 58.273 56.100 0.010 0.000 0.952 327 R CB -0.787 29.519 30.300 0.011 0.000 0.850 327 R HN 0.479 nan 8.270 nan 0.000 0.433 328 D N -0.558 119.853 120.400 0.017 0.000 2.144 328 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 328 D C 1.669 177.991 176.300 0.036 0.000 0.984 328 D CA 1.006 55.016 54.000 0.016 0.000 0.834 328 D CB -0.438 40.376 40.800 0.023 0.000 0.955 328 D HN 0.279 nan 8.370 nan 0.000 0.465 329 Y N 1.213 121.480 120.300 -0.055 0.000 2.242 329 Y HA -0.149 4.400 4.550 -0.002 0.000 0.291 329 Y C 2.076 177.943 175.900 -0.056 0.000 1.137 329 Y CA 0.778 58.848 58.100 -0.050 0.000 1.181 329 Y CB -0.410 38.021 38.460 -0.048 0.000 0.989 329 Y HN -0.072 nan 8.280 nan 0.000 0.527 330 L N 0.916 122.080 121.223 -0.097 0.000 1.990 330 L HA -0.232 4.106 4.340 -0.002 0.000 0.213 330 L C 2.067 178.780 176.870 -0.263 0.000 1.072 330 L CA 2.278 57.003 54.840 -0.191 0.000 0.755 330 L CB -1.006 41.004 42.059 -0.083 0.000 0.889 330 L HN 0.331 nan 8.230 nan 0.000 0.432 331 E N -0.707 119.373 120.200 -0.200 0.000 2.077 331 E HA -0.277 4.071 4.350 -0.002 0.000 0.193 331 E C 2.063 178.545 176.600 -0.197 0.000 0.989 331 E CA 1.279 57.553 56.400 -0.209 0.000 0.800 331 E CB -0.190 29.430 29.700 -0.135 0.000 0.746 331 E HN 0.675 nan 8.360 nan 0.000 0.452 332 E N 0.936 121.024 120.200 -0.187 0.000 2.038 332 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 332 E C 2.151 178.611 176.600 -0.234 0.000 1.000 332 E CA 0.946 57.241 56.400 -0.175 0.000 0.803 332 E CB 0.176 29.793 29.700 -0.137 0.000 0.750 332 E HN 0.033 nan 8.360 nan 0.000 0.448 333 R N 0.211 120.481 120.500 -0.384 0.000 2.115 333 R HA -0.054 4.285 4.340 -0.002 0.000 0.230 333 R C 2.549 178.728 176.300 -0.203 0.000 1.111 333 R CA 0.578 56.461 56.100 -0.361 0.000 0.976 333 R CB -0.565 29.407 30.300 -0.546 0.000 0.870 333 R HN 0.341 nan 8.270 nan 0.000 0.445 334 L N 0.635 121.742 121.223 -0.193 0.000 2.017 334 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 334 L C 2.329 179.206 176.870 0.012 0.000 1.073 334 L CA 1.532 56.326 54.840 -0.077 0.000 0.745 334 L CB -0.429 41.428 42.059 -0.337 0.000 0.894 334 L HN 0.200 nan 8.230 nan 0.000 0.432 335 E N 0.031 120.185 120.200 -0.078 0.000 2.077 335 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 335 E C 2.295 178.874 176.600 -0.036 0.000 0.989 335 E CA 1.096 57.468 56.400 -0.046 0.000 0.800 335 E CB -0.171 29.485 29.700 -0.074 0.000 0.746 335 E HN 0.498 nan 8.360 nan 0.000 0.452 336 A N 1.580 124.358 122.820 -0.071 0.000 1.883 336 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 336 A C 2.050 179.579 177.584 -0.091 0.000 1.186 336 A CA 1.360 53.351 52.037 -0.076 0.000 0.624 336 A CB -0.251 18.692 19.000 -0.094 0.000 0.822 336 A HN 0.071 nan 8.150 nan 0.000 0.444 337 E N -1.184 118.943 120.200 -0.123 0.000 2.076 337 E HA -0.036 4.312 4.350 -0.002 0.000 0.190 337 E C 1.545 177.949 176.600 -0.326 0.000 0.979 337 E CA 0.983 57.227 56.400 -0.259 0.000 0.807 337 E CB -0.253 29.215 29.700 -0.387 0.000 0.761 337 E HN 0.697 nan 8.360 nan 0.000 0.454 338 F N -0.212 119.698 119.950 -0.066 0.000 2.656 338 F HA 0.296 4.822 4.527 -0.002 0.000 0.291 338 F C 1.075 176.843 175.800 -0.052 0.000 1.122 338 F CA 0.689 58.660 58.000 -0.048 0.000 1.427 338 F CB 0.722 39.700 39.000 -0.037 0.000 1.125 338 F HN -0.020 nan 8.300 nan 0.000 0.583 339 G N 0.899 109.752 108.800 0.089 0.000 2.911 339 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.686 339 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.686 339 G C 0.189 175.092 174.900 0.006 0.000 1.136 339 G CA -0.133 44.984 45.100 0.028 0.000 0.764 339 G HN 0.197 nan 8.290 nan 0.000 0.626 340 Q N 0.606 120.391 119.800 -0.026 0.000 2.152 340 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 340 Q C 2.302 178.252 176.000 -0.083 0.000 0.985 340 Q CA 1.959 57.731 55.803 -0.052 0.000 0.863 340 Q CB -0.113 28.596 28.738 -0.048 0.000 0.904 340 Q HN 0.713 nan 8.270 nan 0.000 0.422 341 K N -0.422 119.935 120.400 -0.072 0.000 2.366 341 K HA -0.091 4.228 4.320 -0.002 0.000 0.198 341 K C 1.983 178.493 176.600 -0.150 0.000 1.044 341 K CA 0.621 56.847 56.287 -0.102 0.000 0.973 341 K CB 0.081 32.546 32.500 -0.058 0.000 0.767 341 K HN 0.001 nan 8.250 nan 0.000 0.475 342 R N 0.598 121.038 120.500 -0.099 0.000 2.236 342 R HA 0.050 4.389 4.340 -0.002 0.000 0.208 342 R C 0.007 176.210 176.300 -0.163 0.000 1.036 342 R CA 0.600 56.648 56.100 -0.086 0.000 1.001 342 R CB 0.380 30.698 30.300 0.031 0.000 0.896 342 R HN -0.060 nan 8.270 nan 0.000 0.464 343 I N 1.642 122.096 120.570 -0.193 0.000 2.354 343 I HA 0.196 4.365 4.170 -0.002 0.000 0.292 343 I C -0.516 175.438 176.117 -0.272 0.000 0.989 343 I CA -0.806 60.399 61.300 -0.157 0.000 1.188 343 I CB 1.297 39.241 38.000 -0.094 0.000 1.342 343 I HN 0.156 nan 8.210 nan 0.000 0.457 344 H N 6.958 126.029 119.070 0.002 0.000 2.541 344 H HA 0.373 4.928 4.556 -0.002 0.000 0.316 344 H C -0.373 174.957 175.328 0.004 0.000 1.043 344 H CA -0.578 55.456 56.048 -0.025 0.000 1.232 344 H CB 1.906 31.640 29.762 -0.048 0.000 1.406 344 H HN 0.378 nan 8.280 nan 0.000 0.469 345 L N 4.117 125.374 121.223 0.057 0.000 2.356 345 L HA 0.086 4.424 4.340 -0.002 0.000 0.282 345 L C 1.086 177.936 176.870 -0.033 0.000 1.132 345 L CA -0.416 54.441 54.840 0.029 0.000 0.923 345 L CB 0.142 42.185 42.059 -0.027 0.000 1.278 345 L HN 0.503 nan 8.230 nan 0.000 0.436 346 N N 0.322 119.016 118.700 -0.011 0.000 2.309 346 N HA -0.115 4.623 4.740 -0.002 0.000 0.182 346 N C 1.502 176.951 175.510 -0.102 0.000 1.018 346 N CA 0.861 53.857 53.050 -0.089 0.000 0.876 346 N CB 0.162 38.614 38.487 -0.057 0.000 0.972 346 N HN 0.431 nan 8.380 nan 0.000 0.434 347 S N 0.476 116.156 115.700 -0.032 0.000 2.522 347 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 347 S C 0.677 175.319 174.600 0.070 0.000 0.986 347 S CA 0.312 58.527 58.200 0.025 0.000 0.929 347 S CB 0.121 63.338 63.200 0.028 0.000 0.769 347 S HN 0.355 nan 8.310 nan 0.000 0.529 348 Q N 0.530 120.294 119.800 -0.060 0.000 2.360 348 Q HA 0.375 4.713 4.340 -0.002 0.000 0.254 348 Q C -1.490 174.362 176.000 -0.247 0.000 0.975 348 Q CA -0.005 55.762 55.803 -0.060 0.000 0.912 348 Q CB 0.608 29.303 28.738 -0.071 0.000 1.212 348 Q HN 0.289 nan 8.270 nan 0.000 0.452 349 F N 4.538 124.494 119.950 0.010 0.000 2.467 349 F HA 0.382 4.907 4.527 -0.002 0.000 0.336 349 F C -1.825 173.989 175.800 0.024 0.000 1.123 349 F CA -2.433 55.583 58.000 0.026 0.000 0.964 349 F CB 1.451 40.477 39.000 0.043 0.000 1.136 349 F HN 0.391 nan 8.300 nan 0.000 0.447 350 P HA 0.216 nan 4.420 nan 0.000 0.271 350 P C 0.657 178.019 177.300 0.103 0.000 1.216 350 P CA 0.461 63.617 63.100 0.092 0.000 0.771 350 P CB 1.306 33.041 31.700 0.057 0.000 0.864 351 G N 2.477 111.323 108.800 0.077 0.000 2.284 351 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.247 351 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.247 351 G C 0.214 175.157 174.900 0.071 0.000 1.012 351 G CA 0.222 45.362 45.100 0.066 0.000 0.618 351 G HN 0.671 nan 8.290 nan 0.000 0.521 352 T N 1.970 116.585 114.554 0.102 0.000 2.767 352 T HA 0.524 4.873 4.350 -0.002 0.000 0.288 352 T C 0.238 174.986 174.700 0.080 0.000 0.963 352 T CA -0.080 62.074 62.100 0.089 0.000 1.019 352 T CB 1.801 70.733 68.868 0.107 0.000 0.923 352 T HN 0.507 nan 8.240 nan 0.000 0.468 353 Q N 3.189 123.021 119.800 0.053 0.000 2.364 353 Q HA 0.247 4.586 4.340 -0.002 0.000 0.267 353 Q C -0.008 176.023 176.000 0.052 0.000 0.999 353 Q CA -0.115 55.715 55.803 0.045 0.000 0.886 353 Q CB 0.522 29.278 28.738 0.030 0.000 1.243 353 Q HN 0.696 nan 8.270 nan 0.000 0.415 354 R N 2.303 122.833 120.500 0.050 0.000 2.836 354 R HA 0.509 4.848 4.340 -0.002 0.000 0.269 354 R C -0.783 175.541 176.300 0.041 0.000 1.010 354 R CA -1.061 55.070 56.100 0.051 0.000 0.930 354 R CB 0.582 30.918 30.300 0.061 0.000 1.218 354 R HN 0.463 nan 8.270 nan 0.000 0.473 355 L N 1.844 123.092 121.223 0.042 0.000 2.529 355 L HA 0.043 4.381 4.340 -0.002 0.000 0.287 355 L C -1.130 175.764 176.870 0.040 0.000 1.241 355 L CA -1.107 53.758 54.840 0.042 0.000 0.857 355 L CB 0.352 42.439 42.059 0.047 0.000 1.113 355 L HN 0.606 nan 8.230 nan 0.000 0.504 356 P HA -0.097 nan 4.420 nan 0.000 0.229 356 P C 0.443 177.763 177.300 0.032 0.000 1.160 356 P CA 1.014 64.134 63.100 0.034 0.000 0.777 356 P CB 0.081 31.803 31.700 0.038 0.000 0.814 357 N N -0.947 117.778 118.700 0.042 0.000 2.254 357 N HA 0.016 4.754 4.740 -0.002 0.000 0.190 357 N C -0.176 175.367 175.510 0.055 0.000 1.107 357 N CA 0.236 53.313 53.050 0.045 0.000 0.869 357 N CB -0.470 38.049 38.487 0.053 0.000 0.983 357 N HN -0.145 nan 8.380 nan 0.000 0.487 358 T N 0.996 115.581 114.554 0.051 0.000 2.795 358 T HA 0.338 4.687 4.350 -0.002 0.000 0.282 358 T C -0.863 173.869 174.700 0.052 0.000 0.980 358 T CA -0.461 61.672 62.100 0.055 0.000 1.012 358 T CB 1.423 70.322 68.868 0.051 0.000 0.936 358 T HN 0.264 nan 8.240 nan 0.000 0.457 359 C N 5.915 125.258 119.300 0.071 0.000 2.455 359 C HA 0.486 4.944 4.460 -0.002 0.000 0.321 359 C C -0.272 174.819 174.990 0.169 0.000 1.102 359 C CA -1.058 58.019 59.018 0.098 0.000 1.413 359 C CB -0.848 26.938 27.740 0.077 0.000 1.952 359 C HN 0.859 nan 8.230 nan 0.000 0.428 360 N N 5.078 123.850 118.700 0.119 0.000 2.426 360 N HA 0.620 5.358 4.740 -0.002 0.000 0.257 360 N C -0.843 174.759 175.510 0.153 0.000 1.002 360 N CA 0.022 53.121 53.050 0.081 0.000 0.942 360 N CB 0.844 39.328 38.487 -0.004 0.000 1.112 360 N HN 0.728 nan 8.380 nan 0.000 0.499 361 F N 0.091 120.005 119.950 -0.060 0.000 2.664 361 F HA 0.691 5.217 4.527 -0.002 0.000 0.317 361 F C -1.025 174.732 175.800 -0.072 0.000 1.108 361 F CA -0.889 57.073 58.000 -0.063 0.000 0.957 361 F CB 1.104 40.059 39.000 -0.075 0.000 1.365 361 F HN 0.074 nan 8.300 nan 0.000 0.475 362 S N 1.523 117.214 115.700 -0.015 0.000 2.536 362 S HA 0.681 5.149 4.470 -0.002 0.000 0.287 362 S C -0.948 173.671 174.600 0.032 0.000 1.101 362 S CA -0.663 57.463 58.200 -0.123 0.000 0.950 362 S CB 1.722 64.884 63.200 -0.064 0.000 1.056 362 S HN 0.592 nan 8.310 nan 0.000 0.481 363 I N 2.969 123.479 120.570 -0.100 0.000 2.321 363 I HA 0.383 4.551 4.170 -0.002 0.000 0.291 363 I C 0.476 176.553 176.117 -0.066 0.000 0.998 363 I CA -0.773 60.447 61.300 -0.134 0.000 1.227 363 I CB 1.076 38.880 38.000 -0.326 0.000 1.368 363 I HN 0.593 nan 8.210 nan 0.000 0.466 364 R N 5.232 125.724 120.500 -0.014 0.000 2.389 364 R HA 0.758 5.097 4.340 -0.002 0.000 0.295 364 R C -0.252 176.049 176.300 0.001 0.000 1.075 364 R CA -0.363 55.757 56.100 0.034 0.000 1.005 364 R CB 0.962 31.329 30.300 0.112 0.000 0.987 364 R HN 0.835 nan 8.270 nan 0.000 0.452 365 G N 3.660 112.456 108.800 -0.008 0.000 2.318 365 G HA2 0.172 4.130 3.960 -0.002 0.000 0.306 365 G HA3 0.172 4.130 3.960 -0.002 0.000 0.306 365 G C -2.578 172.308 174.900 -0.023 0.000 1.696 365 G CA -1.110 43.984 45.100 -0.010 0.000 0.905 365 G HN 0.363 nan 8.290 nan 0.000 0.700 366 P HA -0.154 nan 4.420 nan 0.000 0.217 366 P C 1.768 179.053 177.300 -0.024 0.000 1.151 366 P CA 1.034 64.126 63.100 -0.012 0.000 0.849 366 P CB 0.270 31.971 31.700 0.002 0.000 0.787 367 R N -0.911 119.573 120.500 -0.027 0.000 2.240 367 R HA 0.152 4.491 4.340 -0.002 0.000 0.203 367 R C 1.465 177.723 176.300 -0.070 0.000 1.011 367 R CA 0.427 56.504 56.100 -0.038 0.000 1.007 367 R CB -1.040 29.243 30.300 -0.027 0.000 0.911 367 R HN 0.326 nan 8.270 nan 0.000 0.468 368 L N 2.298 123.475 121.223 -0.076 0.000 2.968 368 L HA 0.174 4.513 4.340 -0.002 0.000 0.235 368 L C -0.179 176.607 176.870 -0.139 0.000 1.323 368 L CA -0.378 54.400 54.840 -0.104 0.000 1.159 368 L CB -0.471 41.532 42.059 -0.094 0.000 1.523 368 L HN -0.148 nan 8.230 nan 0.000 0.468 369 Q N 0.332 120.045 119.800 -0.145 0.000 2.349 369 Q HA 0.041 4.380 4.340 -0.002 0.000 0.287 369 Q C 1.536 177.429 176.000 -0.178 0.000 1.044 369 Q CA 0.912 56.629 55.803 -0.144 0.000 0.918 369 Q CB 1.043 29.725 28.738 -0.093 0.000 1.242 369 Q HN 0.390 nan 8.270 nan 0.000 0.405 370 G N 1.809 110.535 108.800 -0.124 0.000 2.529 370 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.219 370 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.219 370 G C 1.101 175.948 174.900 -0.089 0.000 1.177 370 G CA 1.659 46.681 45.100 -0.129 0.000 0.773 370 G HN 1.028 nan 8.290 nan 0.000 0.573 371 H N -0.632 118.389 119.070 -0.083 0.000 2.421 371 H HA 0.106 4.661 4.556 -0.002 0.000 0.298 371 H C 2.235 177.537 175.328 -0.044 0.000 1.087 371 H CA 1.106 57.120 56.048 -0.057 0.000 1.330 371 H CB -0.352 29.385 29.762 -0.043 0.000 1.388 371 H HN 0.195 nan 8.280 nan 0.000 0.526 372 V N 0.778 120.303 119.914 -0.648 0.000 2.323 372 V HA -0.202 3.917 4.120 -0.002 0.000 0.244 372 V C 2.609 178.587 176.094 -0.194 0.000 1.041 372 V CA 1.286 63.331 62.300 -0.425 0.000 1.025 372 V CB -0.464 31.100 31.823 -0.431 0.000 0.656 372 V HN 0.379 nan 8.190 nan 0.000 0.451 373 V N 0.077 119.888 119.914 -0.172 0.000 2.324 373 V HA -0.291 3.827 4.120 -0.002 0.000 0.250 373 V C 2.360 178.418 176.094 -0.060 0.000 1.060 373 V CA 2.128 64.369 62.300 -0.099 0.000 1.042 373 V CB -0.580 31.175 31.823 -0.113 0.000 0.650 373 V HN 0.443 nan 8.190 nan 0.000 0.450 374 L N -0.206 120.980 121.223 -0.062 0.000 2.093 374 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 374 L C 2.709 179.574 176.870 -0.009 0.000 1.085 374 L CA 1.377 56.203 54.840 -0.024 0.000 0.755 374 L CB -0.755 41.295 42.059 -0.016 0.000 0.904 374 L HN 0.371 nan 8.230 nan 0.000 0.435 375 A N -0.615 122.194 122.820 -0.019 0.000 1.933 375 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 375 A C 2.145 179.726 177.584 -0.004 0.000 1.175 375 A CA 1.294 53.329 52.037 -0.004 0.000 0.628 375 A CB -0.294 18.701 19.000 -0.009 0.000 0.814 375 A HN 0.428 nan 8.150 nan 0.000 0.444 376 Q N -0.876 118.917 119.800 -0.013 0.000 2.451 376 Q HA 0.031 4.370 4.340 -0.002 0.000 0.206 376 Q C 0.379 176.388 176.000 0.014 0.000 0.947 376 Q CA 0.119 55.922 55.803 -0.001 0.000 0.937 376 Q CB -0.570 28.165 28.738 -0.005 0.000 1.025 376 Q HN 0.625 nan 8.270 nan 0.000 0.511 377 C N 1.372 120.683 119.300 0.018 0.000 2.637 377 C HA 0.182 4.640 4.460 -0.002 0.000 0.418 377 C C 1.612 176.620 174.990 0.031 0.000 1.319 377 C CA -0.251 58.786 59.018 0.032 0.000 1.949 377 C CB -0.003 27.759 27.740 0.037 0.000 2.639 377 C HN 0.399 nan 8.230 nan 0.000 0.594 378 R N 1.943 122.464 120.500 0.035 0.000 2.472 378 R HA 0.216 4.555 4.340 -0.002 0.000 0.279 378 R C 0.616 176.939 176.300 0.039 0.000 0.953 378 R CA 0.095 56.215 56.100 0.033 0.000 1.088 378 R CB 0.359 30.676 30.300 0.028 0.000 1.197 378 R HN 0.654 nan 8.270 nan 0.000 0.536 379 V N -0.285 119.658 119.914 0.047 0.000 3.102 379 V HA 0.086 4.205 4.120 -0.002 0.000 0.225 379 V C 0.196 176.329 176.094 0.064 0.000 1.301 379 V CA -0.207 62.126 62.300 0.055 0.000 1.308 379 V CB 0.107 31.964 31.823 0.057 0.000 1.129 379 V HN 0.086 nan 8.190 nan 0.000 0.502 380 L N 2.506 123.767 121.223 0.064 0.000 2.499 380 L HA 0.221 4.559 4.340 -0.002 0.000 0.273 380 L C -0.273 176.628 176.870 0.051 0.000 1.195 380 L CA 1.192 56.069 54.840 0.062 0.000 0.882 380 L CB 0.156 42.253 42.059 0.064 0.000 1.133 380 L HN 0.267 nan 8.230 nan 0.000 0.483 381 M N 6.288 125.916 119.600 0.047 0.000 2.078 381 M HA 0.684 5.162 4.480 -0.002 0.000 0.320 381 M C -0.273 175.988 176.300 -0.064 0.000 0.969 381 M CA -0.261 55.063 55.300 0.040 0.000 0.929 381 M CB 1.461 34.148 32.600 0.145 0.000 1.504 381 M HN 0.823 nan 8.290 nan 0.000 0.419 382 A N 2.151 124.937 122.820 -0.057 0.000 3.136 382 A HA 0.969 5.287 4.320 -0.002 0.000 0.299 382 A C -0.949 176.596 177.584 -0.064 0.000 1.197 382 A CA -0.414 51.561 52.037 -0.104 0.000 0.640 382 A CB 1.366 20.328 19.000 -0.062 0.000 1.440 382 A HN 0.747 nan 8.150 nan 0.000 0.614 383 S N -1.871 113.792 115.700 -0.062 0.000 2.685 383 S HA 0.577 5.046 4.470 -0.002 0.000 0.282 383 S C 0.162 174.732 174.600 -0.050 0.000 1.159 383 S CA 0.157 58.333 58.200 -0.040 0.000 0.833 383 S CB 0.972 64.155 63.200 -0.029 0.000 1.151 383 S HN 2.093 nan 8.310 nan 0.000 0.485 384 V N -1.837 118.054 119.914 -0.037 0.000 3.578 384 V HA 0.702 4.821 4.120 -0.002 0.000 0.290 384 V C 0.995 177.067 176.094 -0.036 0.000 1.376 384 V CA 0.674 62.944 62.300 -0.050 0.000 1.083 384 V CB -0.805 30.999 31.823 -0.032 0.000 0.911 384 V HN 2.105 nan 8.190 nan 0.000 0.433 396 P HA 0.255 nan 4.420 nan 0.000 0.276 396 P C -0.282 177.032 177.300 0.023 0.000 1.252 396 P CA -0.399 62.712 63.100 0.018 0.000 0.802 396 P CB 0.741 32.445 31.700 0.007 0.000 1.035 397 S N 1.225 116.929 115.700 0.007 0.000 2.525 397 S HA 0.089 4.558 4.470 -0.002 0.000 0.285 397 S C -1.406 173.216 174.600 0.037 0.000 1.283 397 S CA -0.906 57.304 58.200 0.017 0.000 1.072 397 S CB -0.206 63.005 63.200 0.018 0.000 0.867 397 S HN 0.210 nan 8.310 nan 0.000 0.492 398 P HA -0.063 nan 4.420 nan 0.000 0.220 398 P C 1.439 178.765 177.300 0.043 0.000 1.148 398 P CA 0.494 63.608 63.100 0.023 0.000 0.803 398 P CB 0.035 31.730 31.700 -0.009 0.000 0.782 399 V N -0.283 119.671 119.914 0.066 0.000 2.307 399 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 399 V C 2.480 178.727 176.094 0.254 0.000 1.045 399 V CA 1.496 63.875 62.300 0.131 0.000 1.024 399 V CB -1.138 30.782 31.823 0.162 0.000 0.651 399 V HN 0.071 nan 8.190 nan 0.000 0.449 400 L N -0.660 120.682 121.223 0.198 0.000 2.042 400 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 400 L C 2.425 179.410 176.870 0.191 0.000 1.076 400 L CA 1.634 56.594 54.840 0.201 0.000 0.749 400 L CB -0.552 41.551 42.059 0.073 0.000 0.893 400 L HN 0.338 nan 8.230 nan 0.000 0.432 401 L N -0.996 120.302 121.223 0.125 0.000 2.046 401 L HA -0.205 4.133 4.340 -0.002 0.000 0.208 401 L C 2.648 179.575 176.870 0.095 0.000 1.077 401 L CA 1.115 56.018 54.840 0.105 0.000 0.747 401 L CB -0.533 41.576 42.059 0.084 0.000 0.896 401 L HN 0.183 nan 8.230 nan 0.000 0.432 402 S N -1.423 114.319 115.700 0.070 0.000 2.419 402 S HA -0.155 4.314 4.470 -0.002 0.000 0.233 402 S C 1.581 176.166 174.600 -0.025 0.000 1.016 402 S CA 0.955 59.151 58.200 -0.007 0.000 0.974 402 S CB -0.307 62.846 63.200 -0.078 0.000 0.786 402 S HN 0.366 nan 8.310 nan 0.000 0.492 403 Y N 1.310 121.642 120.300 0.052 0.000 2.553 403 Y HA 0.203 4.751 4.550 -0.002 0.000 0.303 403 Y C 1.773 177.755 175.900 0.137 0.000 1.194 403 Y CA 0.129 58.280 58.100 0.085 0.000 1.305 403 Y CB -0.334 38.213 38.460 0.146 0.000 1.045 403 Y HN 0.367 nan 8.280 nan 0.000 0.514 404 G N 0.045 108.969 108.800 0.207 0.000 2.153 404 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.252 404 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.252 404 G C 0.007 174.998 174.900 0.151 0.000 0.994 404 G CA 0.240 45.437 45.100 0.162 0.000 0.698 404 G HN 0.123 nan 8.290 nan 0.000 0.521 405 V N 2.262 122.271 119.914 0.158 0.000 2.479 405 V HA 0.290 4.409 4.120 -0.002 0.000 0.281 405 V C -0.985 175.132 176.094 0.038 0.000 1.031 405 V CA -0.856 61.487 62.300 0.071 0.000 1.038 405 V CB 0.989 32.840 31.823 0.047 0.000 0.981 405 V HN 0.204 nan 8.190 nan 0.000 0.478 406 P HA 0.034 nan 4.420 nan 0.000 0.269 406 P C 0.557 177.874 177.300 0.028 0.000 1.215 406 P CA -0.197 62.917 63.100 0.024 0.000 0.780 406 P CB 0.431 32.120 31.700 -0.018 0.000 0.898 407 F N 2.186 122.116 119.950 -0.034 0.000 2.126 407 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 407 F C 1.423 177.196 175.800 -0.045 0.000 1.096 407 F CA 1.925 59.906 58.000 -0.031 0.000 1.255 407 F CB -0.493 38.495 39.000 -0.021 0.000 0.997 407 F HN 0.179 nan 8.300 nan 0.000 0.479 408 D N 0.109 120.397 120.400 -0.187 0.000 2.144 408 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 408 D C 2.466 178.576 176.300 -0.317 0.000 0.984 408 D CA 1.624 55.456 54.000 -0.280 0.000 0.834 408 D CB -0.413 40.350 40.800 -0.062 0.000 0.955 408 D HN 0.272 nan 8.370 nan 0.000 0.465 409 V N 0.852 120.592 119.914 -0.290 0.000 2.346 409 V HA -0.128 3.991 4.120 -0.002 0.000 0.244 409 V C 2.449 178.383 176.094 -0.267 0.000 1.037 409 V CA 1.489 63.594 62.300 -0.326 0.000 1.029 409 V CB -0.796 30.741 31.823 -0.476 0.000 0.663 409 V HN 0.177 nan 8.190 nan 0.000 0.454 410 A N 1.650 124.324 122.820 -0.243 0.000 1.917 410 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 410 A C 2.300 179.743 177.584 -0.234 0.000 1.182 410 A CA 2.414 54.337 52.037 -0.189 0.000 0.633 410 A CB -0.560 18.374 19.000 -0.110 0.000 0.819 410 A HN 0.733 nan 8.150 nan 0.000 0.448 411 R N -1.199 119.074 120.500 -0.378 0.000 2.276 411 R HA 0.078 4.416 4.340 -0.002 0.000 0.203 411 R C 0.528 176.699 176.300 -0.214 0.000 1.017 411 R CA 1.260 57.170 56.100 -0.318 0.000 1.010 411 R CB -0.355 29.651 30.300 -0.489 0.000 0.900 411 R HN 0.318 nan 8.270 nan 0.000 0.469 412 N N 1.074 119.638 118.700 -0.226 0.000 2.336 412 N HA 0.151 4.890 4.740 -0.002 0.000 0.189 412 N C -0.362 175.007 175.510 -0.236 0.000 1.113 412 N CA 0.445 53.375 53.050 -0.199 0.000 0.858 412 N CB 0.947 39.330 38.487 -0.173 0.000 0.970 412 N HN 0.340 nan 8.380 nan 0.000 0.471 413 A N 0.593 123.281 122.820 -0.219 0.000 2.477 413 A HA 0.400 4.718 4.320 -0.002 0.000 0.246 413 A C -0.155 177.258 177.584 -0.286 0.000 1.078 413 A CA 0.066 51.954 52.037 -0.248 0.000 0.770 413 A CB 0.039 18.940 19.000 -0.165 0.000 1.011 413 A HN 0.257 nan 8.150 nan 0.000 0.494 414 L N 2.399 123.354 121.223 -0.448 0.000 2.365 414 L HA 0.532 4.870 4.340 -0.002 0.000 0.273 414 L C 0.472 177.174 176.870 -0.281 0.000 1.000 414 L CA -0.410 54.177 54.840 -0.422 0.000 0.819 414 L CB 1.916 43.537 42.059 -0.730 0.000 1.284 414 L HN 0.829 nan 8.230 nan 0.000 0.418 415 R N 3.238 123.661 120.500 -0.129 0.000 2.246 415 R HA 0.577 4.915 4.340 -0.002 0.000 0.332 415 R C -1.630 174.669 176.300 -0.001 0.000 0.974 415 R CA -0.730 55.346 56.100 -0.041 0.000 0.837 415 R CB 0.801 31.084 30.300 -0.028 0.000 1.145 415 R HN 0.401 nan 8.270 nan 0.000 0.467 416 L N 3.269 124.538 121.223 0.076 0.000 2.313 416 L HA 0.414 4.753 4.340 -0.002 0.000 0.283 416 L C -0.569 176.343 176.870 0.069 0.000 1.013 416 L CA -0.042 54.846 54.840 0.079 0.000 0.816 416 L CB 2.005 44.163 42.059 0.165 0.000 1.236 416 L HN 0.663 nan 8.230 nan 0.000 0.419 417 S N 2.313 118.042 115.700 0.048 0.000 2.647 417 S HA 0.805 5.274 4.470 -0.002 0.000 0.300 417 S C -0.361 174.359 174.600 0.200 0.000 1.129 417 S CA -0.859 57.398 58.200 0.096 0.000 1.029 417 S CB 1.419 64.670 63.200 0.084 0.000 1.007 417 S HN 0.455 nan 8.310 nan 0.000 0.484 418 V N 0.801 120.823 119.914 0.180 0.000 3.109 418 V HA 1.051 5.169 4.120 -0.002 0.000 0.317 418 V C 0.508 176.569 176.094 -0.055 0.000 1.074 418 V CA -0.003 62.416 62.300 0.199 0.000 1.033 418 V CB 0.962 32.849 31.823 0.106 0.000 1.111 418 V HN 1.160 nan 8.190 nan 0.000 0.458 419 G N 0.533 109.090 108.800 -0.405 0.000 3.176 419 G HA2 0.449 4.407 3.960 -0.002 0.000 0.272 419 G HA3 0.449 4.407 3.960 -0.002 0.000 0.272 419 G C 0.145 174.901 174.900 -0.240 0.000 1.349 419 G CA -0.777 43.825 45.100 -0.830 0.000 0.953 419 G HN 0.699 nan 8.290 nan 0.000 0.559 420 R N -0.459 119.889 120.500 -0.253 0.000 2.081 420 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 420 R C 2.674 178.855 176.300 -0.199 0.000 1.131 420 R CA 1.964 57.912 56.100 -0.253 0.000 0.960 420 R CB -0.185 29.760 30.300 -0.592 0.000 0.856 420 R HN 0.478 nan 8.270 nan 0.000 0.436 421 S N -0.525 115.146 115.700 -0.049 0.000 2.548 421 S HA 0.032 4.500 4.470 -0.002 0.000 0.215 421 S C 0.597 175.298 174.600 0.169 0.000 0.976 421 S CA -0.294 57.929 58.200 0.039 0.000 0.908 421 S CB 0.185 63.456 63.200 0.119 0.000 0.781 421 S HN 0.005 nan 8.310 nan 0.000 0.519 422 T N 3.900 118.605 114.554 0.251 0.000 2.888 422 T HA 0.392 4.741 4.350 -0.002 0.000 0.301 422 T C 0.373 175.237 174.700 0.274 0.000 1.001 422 T CA 0.221 62.480 62.100 0.266 0.000 1.147 422 T CB 0.871 69.880 68.868 0.235 0.000 0.931 422 T HN 0.608 nan 8.240 nan 0.000 0.541 423 T N 0.536 115.201 114.554 0.185 0.000 2.950 423 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 423 T C 1.257 176.008 174.700 0.085 0.000 1.035 423 T CA -1.260 60.922 62.100 0.136 0.000 1.028 423 T CB 1.660 70.594 68.868 0.109 0.000 1.109 423 T HN 0.483 nan 8.240 nan 0.000 0.514 424 R N 0.588 121.090 120.500 0.004 0.000 2.105 424 R HA -0.080 4.259 4.340 -0.002 0.000 0.239 424 R C 2.647 178.993 176.300 0.077 0.000 1.135 424 R CA 1.463 57.534 56.100 -0.047 0.000 0.967 424 R CB -0.887 29.157 30.300 -0.425 0.000 0.861 424 R HN 0.817 nan 8.270 nan 0.000 0.442 425 A N 1.347 124.194 122.820 0.046 0.000 1.933 425 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 425 A C 1.874 179.517 177.584 0.098 0.000 1.175 425 A CA 1.365 53.445 52.037 0.071 0.000 0.628 425 A CB -0.270 18.759 19.000 0.047 0.000 0.814 425 A HN 0.340 nan 8.150 nan 0.000 0.444 426 E N -0.381 119.883 120.200 0.106 0.000 2.106 426 E HA -0.099 4.249 4.350 -0.002 0.000 0.192 426 E C 1.961 178.636 176.600 0.125 0.000 0.984 426 E CA 1.082 57.551 56.400 0.115 0.000 0.806 426 E CB -0.268 29.511 29.700 0.131 0.000 0.750 426 E HN 0.394 nan 8.360 nan 0.000 0.458 427 V N 2.276 122.283 119.914 0.154 0.000 2.287 427 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 427 V C 1.772 177.937 176.094 0.118 0.000 1.053 427 V CA 2.065 64.457 62.300 0.153 0.000 1.027 427 V CB -0.460 31.516 31.823 0.256 0.000 0.646 427 V HN 0.228 nan 8.190 nan 0.000 0.447 428 D N -0.062 120.437 120.400 0.163 0.000 2.123 428 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 428 D C 2.167 178.507 176.300 0.066 0.000 0.992 428 D CA 1.221 55.285 54.000 0.107 0.000 0.833 428 D CB -0.263 40.616 40.800 0.131 0.000 0.954 428 D HN 0.350 nan 8.370 nan 0.000 0.455 429 L N 0.357 121.625 121.223 0.075 0.000 2.046 429 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 429 L C 2.588 179.496 176.870 0.063 0.000 1.077 429 L CA 0.664 55.541 54.840 0.062 0.000 0.747 429 L CB -0.310 41.790 42.059 0.068 0.000 0.896 429 L HN -0.053 nan 8.230 nan 0.000 0.432 430 V N -0.894 119.064 119.914 0.074 0.000 2.379 430 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 430 V C 2.342 178.488 176.094 0.086 0.000 1.044 430 V CA 1.250 63.599 62.300 0.081 0.000 1.036 430 V CB 0.170 32.045 31.823 0.088 0.000 0.664 430 V HN 0.182 nan 8.190 nan 0.000 0.453 431 V N -0.666 119.286 119.914 0.063 0.000 2.427 431 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 431 V C 2.399 178.520 176.094 0.046 0.000 1.051 431 V CA 1.904 64.243 62.300 0.065 0.000 1.048 431 V CB -0.551 31.266 31.823 -0.010 0.000 0.666 431 V HN 0.496 nan 8.190 nan 0.000 0.456 432 Q N 0.124 119.936 119.800 0.020 0.000 2.079 432 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 432 Q C 1.923 177.941 176.000 0.030 0.000 0.974 432 Q CA 1.919 57.722 55.803 -0.001 0.000 0.840 432 Q CB -0.456 28.282 28.738 -0.000 0.000 0.898 432 Q HN 0.685 nan 8.270 nan 0.000 0.430 433 D N -0.736 119.696 120.400 0.054 0.000 2.123 433 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 433 D C 1.656 178.014 176.300 0.097 0.000 0.992 433 D CA 1.051 55.090 54.000 0.065 0.000 0.833 433 D CB -0.090 40.750 40.800 0.066 0.000 0.954 433 D HN 0.302 nan 8.370 nan 0.000 0.455 434 L N 0.100 121.413 121.223 0.149 0.000 2.017 434 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 434 L C 2.661 179.731 176.870 0.333 0.000 1.073 434 L CA 1.233 56.222 54.840 0.249 0.000 0.745 434 L CB -0.537 41.737 42.059 0.359 0.000 0.894 434 L HN 0.078 nan 8.230 nan 0.000 0.432 435 K N -0.046 120.491 120.400 0.227 0.000 2.020 435 K HA -0.299 4.019 4.320 -0.002 0.000 0.212 435 K C 2.241 178.879 176.600 0.063 0.000 1.050 435 K CA 1.898 58.200 56.287 0.026 0.000 0.929 435 K CB -0.263 32.103 32.500 -0.224 0.000 0.714 435 K HN 0.217 nan 8.250 nan 0.000 0.443 436 Q N 0.755 120.580 119.800 0.041 0.000 2.077 436 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 436 Q C 1.819 177.851 176.000 0.053 0.000 0.989 436 Q CA 2.213 58.037 55.803 0.035 0.000 0.853 436 Q CB -0.338 28.417 28.738 0.028 0.000 0.907 436 Q HN 0.442 nan 8.270 nan 0.000 0.418 437 A N 0.084 122.949 122.820 0.076 0.000 1.898 437 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 437 A C 2.408 180.031 177.584 0.066 0.000 1.181 437 A CA 1.583 53.657 52.037 0.061 0.000 0.620 437 A CB -0.712 18.324 19.000 0.060 0.000 0.819 437 A HN 0.266 nan 8.150 nan 0.000 0.442 438 V N -0.054 119.933 119.914 0.122 0.000 2.343 438 V HA -0.239 3.879 4.120 -0.002 0.000 0.247 438 V C 3.052 179.201 176.094 0.091 0.000 1.051 438 V CA 1.866 64.242 62.300 0.127 0.000 1.036 438 V CB -1.214 30.777 31.823 0.280 0.000 0.654 438 V HN 0.612 nan 8.190 nan 0.000 0.451 439 A N 0.725 123.594 122.820 0.082 0.000 1.908 439 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 439 A C 2.234 179.836 177.584 0.029 0.000 1.181 439 A CA 2.109 54.173 52.037 0.046 0.000 0.627 439 A CB -0.482 18.533 19.000 0.025 0.000 0.818 439 A HN 0.777 nan 8.150 nan 0.000 0.445 440 Q N -0.679 119.136 119.800 0.026 0.000 2.331 440 Q HA 0.153 4.492 4.340 -0.002 0.000 0.203 440 Q C 1.727 177.733 176.000 0.010 0.000 0.944 440 Q CA 0.952 56.764 55.803 0.015 0.000 0.892 440 Q CB -0.374 28.371 28.738 0.012 0.000 0.983 440 Q HN 0.566 nan 8.270 nan 0.000 0.482 441 L N 0.792 122.021 121.223 0.010 0.000 2.217 441 L HA -0.045 4.293 4.340 -0.002 0.000 0.211 441 L C 1.455 178.327 176.870 0.002 0.000 1.107 441 L CA 0.945 55.784 54.840 -0.002 0.000 0.783 441 L CB -0.040 42.010 42.059 -0.015 0.000 0.919 441 L HN 0.289 nan 8.230 nan 0.000 0.442 442 E N -0.158 120.050 120.200 0.014 0.000 2.445 442 E HA -0.003 4.346 4.350 -0.002 0.000 0.189 442 E C -0.542 176.065 176.600 0.012 0.000 1.069 442 E CA -0.285 56.124 56.400 0.015 0.000 0.871 442 E CB 0.049 29.765 29.700 0.027 0.000 0.991 442 E HN 0.319 nan 8.360 nan 0.000 0.481 443 D N 0.000 120.405 120.400 0.009 0.000 6.856 443 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 443 D CA 0.000 54.004 54.000 0.007 0.000 0.868 443 D CB 0.000 40.803 40.800 0.006 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683