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 3g7q_1_A DATA FIRST_RESID 15 DATA SEQUENCE GITRLXEDLN DXXXXXGAIX LGGGNPAHIP AXQDYFQTLL TDXVESGKAA DATA SEQUENCE DALCNYDGPQ GKTALLNALA VLLRETLGWD IEPQNIALTN GSQSAFFYLF DATA SEQUENCE NLFAGRXXXX STKKVLFPLA PEYIGYADXX XXXDLFVSAR PNIELLPEGQ DATA SEQUENCE FKYHVDFEHL HIGEETGXIC VSRPTNPTGN VITDEELXKL DRLANQHNIP DATA SEQUENCE LVIDNAYGVP FPGIIFSEAR PLWNPNIILC XSLSKLGLPG SRCGIIIAND DATA SEQUENCE KTITAIANXN GIISLAPGGX GPAXXCEXIK RNDLLRLSET VIKPFYYQRV DATA SEQUENCE QQTIAIIRRY LSEERCLIHK PEGAIFLWLW FKDLPITTEL LYQRLKARGV DATA SEQUENCE LXVPGHYFFP GLDKPWPHTH QCXRXNYVPE PDKIEAGVKI LAEEIERAWR DATA SEQUENCE EG 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 15 G C 0.000 174.728 174.900 -0.287 0.000 0.946 15 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 16 I N 1.763 122.101 120.570 -0.387 0.000 2.394 16 I HA 0.386 4.557 4.170 0.000 0.000 0.251 16 I C 2.997 178.960 176.117 -0.257 0.000 1.136 16 I CA 3.062 64.086 61.300 -0.459 0.000 1.425 16 I CB -1.957 35.776 38.000 -0.445 0.000 1.079 16 I HN 0.618 nan 8.210 nan 0.000 0.425 17 T N 0.280 114.734 114.554 -0.167 0.000 2.708 17 T HA -0.140 4.210 4.350 0.000 0.000 0.266 17 T C 2.473 177.133 174.700 -0.067 0.000 1.037 17 T CA 3.656 65.695 62.100 -0.101 0.000 1.146 17 T CB -0.660 68.169 68.868 -0.066 0.000 0.865 17 T HN 0.793 nan 8.240 nan 0.000 0.435 18 R N 0.018 120.484 120.500 -0.057 0.000 2.081 18 R HA 0.364 4.704 4.340 0.000 0.000 0.235 18 R C 1.708 178.013 176.300 0.009 0.000 1.131 18 R CA 1.228 57.324 56.100 -0.006 0.000 0.960 18 R CB -1.527 28.783 30.300 0.016 0.000 0.856 18 R HN 0.600 nan 8.270 nan 0.000 0.436 22 D N 1.765 122.229 120.400 0.106 0.000 2.097 22 D HA -0.092 4.548 4.640 0.000 0.000 0.195 22 D C 1.964 178.348 176.300 0.140 0.000 0.989 22 D CA 1.068 55.154 54.000 0.144 0.000 0.827 22 D CB -0.019 40.938 40.800 0.262 0.000 0.966 22 D HN 0.141 nan 8.370 nan 0.000 0.456 23 L N 0.332 121.650 121.223 0.158 0.000 2.353 23 L HA -0.152 4.188 4.340 0.000 0.000 0.220 23 L C 2.228 179.167 176.870 0.115 0.000 1.133 23 L CA 1.063 55.996 54.840 0.155 0.000 0.798 23 L CB -0.849 41.319 42.059 0.181 0.000 0.922 23 L HN 0.133 nan 8.230 nan 0.000 0.445 24 N N 0.071 118.826 118.700 0.090 0.000 2.400 24 N HA 0.052 4.792 4.740 0.000 0.000 0.228 24 N C 0.918 176.466 175.510 0.063 0.000 1.023 24 N CA 0.559 53.651 53.050 0.070 0.000 1.150 24 N CB -0.979 nan 38.487 nan 0.000 1.452 24 N HN 0.271 nan 8.380 nan 0.000 0.605 32 A N 0.288 123.119 122.820 0.019 0.000 2.445 32 A HA 0.756 5.076 4.320 0.000 0.000 0.242 32 A C 0.450 178.050 177.584 0.027 0.000 1.075 32 A CA 0.256 52.305 52.037 0.019 0.000 0.777 32 A CB 0.441 19.456 19.000 0.025 0.000 1.013 32 A HN 0.459 nan 8.150 nan 0.000 0.493 36 G N 0.150 109.075 108.800 0.208 0.000 3.088 36 G HA2 0.390 4.350 3.960 0.000 0.000 0.217 36 G HA3 0.390 4.350 3.960 0.000 0.000 0.217 36 G C 0.623 175.684 174.900 0.268 0.000 1.159 36 G CA 0.609 45.861 45.100 0.253 0.000 0.760 36 G HN 0.266 nan 8.290 nan 0.000 0.550 37 G N -1.173 107.772 108.800 0.242 0.000 2.535 37 G HA2 0.457 4.418 3.960 0.000 0.000 0.303 37 G HA3 0.457 4.418 3.960 0.000 0.000 0.303 37 G C 0.512 175.595 174.900 0.305 0.000 1.237 37 G CA -0.079 45.163 45.100 0.238 0.000 0.986 37 G HN 0.364 nan 8.290 nan 0.000 0.494 38 G N -0.399 108.557 108.800 0.261 0.000 3.863 38 G HA2 0.179 4.139 3.960 0.000 0.000 0.290 38 G HA3 0.179 4.139 3.960 0.000 0.000 0.290 38 G C 0.127 175.100 174.900 0.122 0.000 1.018 38 G CA -0.387 44.894 45.100 0.301 0.000 0.824 38 G HN 0.377 nan 8.290 nan 0.000 0.507 39 N N 2.254 120.997 118.700 0.072 0.000 2.530 39 N HA 0.346 5.086 4.740 0.000 0.000 0.277 39 N C -2.283 173.209 175.510 -0.031 0.000 1.168 39 N CA -1.136 51.926 53.050 0.020 0.000 0.979 39 N CB 1.948 40.453 38.487 0.031 0.000 1.141 39 N HN 0.100 nan 8.380 nan 0.000 0.459 40 P HA 0.175 nan 4.420 nan 0.000 0.275 40 P C -0.742 176.519 177.300 -0.065 0.000 1.266 40 P CA -0.448 62.657 63.100 0.009 0.000 0.793 40 P CB 0.481 32.205 31.700 0.040 0.000 1.074 41 A N 0.243 123.086 122.820 0.038 0.000 2.313 41 A HA 0.240 4.560 4.320 0.000 0.000 0.261 41 A C 0.152 177.541 177.584 -0.325 0.000 1.090 41 A CA -0.323 51.645 52.037 -0.115 0.000 0.807 41 A CB -0.337 18.594 19.000 -0.115 0.000 1.055 41 A HN 0.582 nan 8.150 nan 0.000 0.492 42 H N 1.449 120.478 119.070 -0.069 0.000 2.746 42 H HA 0.275 4.831 4.556 0.000 0.000 0.269 42 H C -0.597 174.608 175.328 -0.205 0.000 1.248 42 H CA 0.032 56.035 56.048 -0.075 0.000 1.258 42 H CB 0.176 29.934 29.762 -0.006 0.000 1.441 42 H HN 0.423 nan 8.280 nan 0.000 0.508 43 I N 5.090 125.484 120.570 -0.292 0.000 2.396 43 I HA 0.040 4.211 4.170 0.000 0.000 0.289 43 I C -1.290 174.722 176.117 -0.175 0.000 1.056 43 I CA -1.832 59.164 61.300 -0.506 0.000 1.365 43 I CB 1.255 38.806 38.000 -0.749 0.000 1.407 43 I HN 0.200 nan 8.210 nan 0.000 0.509 44 P HA -0.202 nan 4.420 nan 0.000 0.216 44 P C 0.602 177.889 177.300 -0.021 0.000 1.157 44 P CA 1.106 64.200 63.100 -0.011 0.000 0.880 44 P CB 0.163 31.877 31.700 0.024 0.000 0.791 48 D N 0.804 121.224 120.400 0.033 0.000 2.117 48 D HA -0.139 4.501 4.640 0.000 0.000 0.197 48 D C 1.498 177.799 176.300 0.001 0.000 0.987 48 D CA 1.283 55.295 54.000 0.019 0.000 0.829 48 D CB -0.185 40.623 40.800 0.013 0.000 0.961 48 D HN 0.204 nan 8.370 nan 0.000 0.460 49 Y N 0.694 120.901 120.300 -0.154 0.000 2.097 49 Y HA -0.281 4.270 4.550 0.000 0.000 0.282 49 Y C 2.064 177.887 175.900 -0.128 0.000 1.152 49 Y CA 1.597 59.573 58.100 -0.207 0.000 1.136 49 Y CB -0.478 37.750 38.460 -0.387 0.000 0.975 49 Y HN -0.168 nan 8.280 nan 0.000 0.498 50 F N 0.361 120.362 119.950 0.086 0.000 2.171 50 F HA -0.192 4.335 4.527 0.001 0.000 0.300 50 F C 2.596 178.346 175.800 -0.083 0.000 1.090 50 F CA 1.613 59.610 58.000 -0.005 0.000 1.293 50 F CB -1.314 37.734 39.000 0.079 0.000 1.013 50 F HN 0.161 nan 8.300 nan 0.000 0.486 51 Q N 0.421 120.289 119.800 0.114 0.000 2.084 51 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 51 Q C 2.009 177.991 176.000 -0.031 0.000 0.978 51 Q CA 2.551 58.377 55.803 0.039 0.000 0.844 51 Q CB -0.780 27.977 28.738 0.033 0.000 0.898 51 Q HN 0.334 nan 8.270 nan 0.000 0.426 52 T N 0.879 115.376 114.554 -0.096 0.000 2.777 52 T HA -0.098 4.252 4.350 0.000 0.000 0.266 52 T C 1.589 176.187 174.700 -0.171 0.000 1.040 52 T CA 1.081 63.100 62.100 -0.134 0.000 1.141 52 T CB -0.361 68.407 68.868 -0.167 0.000 0.868 52 T HN 0.252 nan 8.240 nan 0.000 0.444 53 L N 1.050 122.109 121.223 -0.273 0.000 2.017 53 L HA 0.037 4.377 4.340 0.000 0.000 0.208 53 L C 2.149 178.967 176.870 -0.087 0.000 1.073 53 L CA 1.602 56.305 54.840 -0.227 0.000 0.745 53 L CB -0.729 41.165 42.059 -0.275 0.000 0.894 53 L HN 0.233 nan 8.230 nan 0.000 0.432 54 L N -1.310 119.889 121.223 -0.041 0.000 2.083 54 L HA -0.216 4.124 4.340 0.000 0.000 0.209 54 L C 2.346 179.200 176.870 -0.027 0.000 1.083 54 L CA 1.702 56.531 54.840 -0.019 0.000 0.752 54 L CB -0.982 41.078 42.059 0.001 0.000 0.899 54 L HN 0.284 nan 8.230 nan 0.000 0.433 55 T N -1.032 113.501 114.554 -0.035 0.000 2.684 55 T HA -0.121 4.230 4.350 0.000 0.000 0.267 55 T C 0.698 175.378 174.700 -0.034 0.000 1.036 55 T CA 0.859 62.940 62.100 -0.031 0.000 1.148 55 T CB -0.278 68.570 68.868 -0.033 0.000 0.863 55 T HN 0.284 nan 8.240 nan 0.000 0.436 59 E N 1.210 121.400 120.200 -0.015 0.000 2.150 59 E HA -0.131 4.219 4.350 0.000 0.000 0.193 59 E C 1.818 178.411 176.600 -0.013 0.000 0.985 59 E CA 1.660 58.051 56.400 -0.014 0.000 0.814 59 E CB -0.057 29.634 29.700 -0.016 0.000 0.752 59 E HN 0.800 nan 8.360 nan 0.000 0.466 60 S N -1.059 114.633 115.700 -0.014 0.000 2.558 60 S HA 0.169 4.639 4.470 0.000 0.000 0.217 60 S C 1.612 176.206 174.600 -0.010 0.000 0.975 60 S CA 0.372 58.565 58.200 -0.012 0.000 0.912 60 S CB 0.595 63.787 63.200 -0.013 0.000 0.776 60 S HN 0.370 nan 8.310 nan 0.000 0.526 61 G N 1.590 110.384 108.800 -0.010 0.000 2.195 61 G HA2 -0.299 3.662 3.960 0.000 0.000 0.246 61 G HA3 -0.299 3.662 3.960 0.000 0.000 0.246 61 G C 0.841 175.736 174.900 -0.009 0.000 0.984 61 G CA 0.415 45.510 45.100 -0.009 0.000 0.633 61 G HN 0.531 nan 8.290 nan 0.000 0.525 62 K N 0.458 120.852 120.400 -0.010 0.000 2.148 62 K HA 0.302 4.622 4.320 0.000 0.000 0.204 62 K C 2.949 179.542 176.600 -0.011 0.000 1.050 62 K CA 1.302 57.583 56.287 -0.010 0.000 0.942 62 K CB -0.179 32.315 32.500 -0.010 0.000 0.724 62 K HN 0.515 nan 8.250 nan 0.000 0.446 63 A N 1.605 124.418 122.820 -0.012 0.000 1.873 63 A HA -0.076 4.244 4.320 0.000 0.000 0.215 63 A C 2.397 179.974 177.584 -0.011 0.000 1.186 63 A CA 1.712 53.741 52.037 -0.013 0.000 0.616 63 A CB -0.694 18.298 19.000 -0.014 0.000 0.823 63 A HN 0.301 nan 8.150 nan 0.000 0.442 64 A N 0.077 122.891 122.820 -0.010 0.000 1.902 64 A HA -0.193 4.128 4.320 0.000 0.000 0.217 64 A C 1.753 179.332 177.584 -0.008 0.000 1.181 64 A CA 1.946 53.978 52.037 -0.008 0.000 0.623 64 A CB -0.629 18.367 19.000 -0.007 0.000 0.818 64 A HN 0.453 nan 8.150 nan 0.000 0.443 65 D N 0.111 120.507 120.400 -0.008 0.000 2.117 65 D HA -0.072 4.569 4.640 0.000 0.000 0.197 65 D C 2.205 178.501 176.300 -0.007 0.000 0.987 65 D CA 1.529 55.525 54.000 -0.007 0.000 0.829 65 D CB -0.420 40.376 40.800 -0.007 0.000 0.961 65 D HN 0.434 nan 8.370 nan 0.000 0.460 66 A N 0.177 122.991 122.820 -0.009 0.000 1.933 66 A HA -0.088 4.232 4.320 0.000 0.000 0.218 66 A C 2.313 179.892 177.584 -0.009 0.000 1.175 66 A CA 0.950 52.982 52.037 -0.009 0.000 0.628 66 A CB -0.527 18.466 19.000 -0.012 0.000 0.814 66 A HN 0.222 nan 8.150 nan 0.000 0.444 67 L N -1.605 119.613 121.223 -0.009 0.000 2.298 67 L HA -0.043 4.297 4.340 0.000 0.000 0.209 67 L C 1.921 178.788 176.870 -0.006 0.000 1.084 67 L CA 0.420 55.255 54.840 -0.008 0.000 0.816 67 L CB -0.122 41.932 42.059 -0.008 0.000 0.967 67 L HN 0.399 nan 8.230 nan 0.000 0.460 68 C N -0.203 119.094 119.300 -0.006 0.000 2.697 68 C HA 0.143 4.603 4.460 0.000 0.000 0.267 68 C C 0.732 175.720 174.990 -0.004 0.000 1.278 68 C CA -0.407 58.608 59.018 -0.004 0.000 1.708 68 C CB -1.644 26.093 27.740 -0.005 0.000 1.860 68 C HN 0.405 nan 8.230 nan 0.000 0.589 69 N N -1.791 116.906 118.700 -0.004 0.000 2.284 69 N HA 0.153 4.893 4.740 0.000 0.000 0.300 69 N C 0.359 175.867 175.510 -0.003 0.000 1.047 69 N CA -0.495 52.553 53.050 -0.004 0.000 0.821 69 N CB 1.053 39.538 38.487 -0.004 0.000 1.337 69 N HN 0.057 nan 8.380 nan 0.000 0.482 70 Y N 0.957 121.255 120.300 -0.002 0.000 2.181 70 Y HA -0.107 4.444 4.550 0.000 0.000 0.288 70 Y C 0.340 176.239 175.900 -0.002 0.000 1.146 70 Y CA 1.744 59.843 58.100 -0.001 0.000 1.164 70 Y CB 0.033 38.493 38.460 -0.001 0.000 0.982 70 Y HN 0.667 nan 8.280 nan 0.000 0.515 71 D N -0.170 120.228 120.400 -0.003 0.000 2.517 71 D HA 0.333 4.973 4.640 0.000 0.000 0.263 71 D C 0.196 176.493 176.300 -0.004 0.000 1.233 71 D CA 0.390 54.388 54.000 -0.003 0.000 0.849 71 D CB 0.113 40.911 40.800 -0.004 0.000 1.261 71 D HN 0.448 nan 8.370 nan 0.000 0.516 72 G N 1.780 110.577 108.800 -0.005 0.000 2.570 72 G HA2 0.211 4.171 3.960 0.000 0.000 0.276 72 G HA3 0.211 4.171 3.960 0.000 0.000 0.276 72 G C -1.301 173.596 174.900 -0.005 0.000 1.346 72 G CA -0.868 44.229 45.100 -0.005 0.000 1.034 72 G HN 0.249 nan 8.290 nan 0.000 0.512 73 P HA -0.036 nan 4.420 nan 0.000 0.221 73 P C 0.902 178.198 177.300 -0.006 0.000 1.145 73 P CA 1.182 64.278 63.100 -0.006 0.000 0.795 73 P CB 0.249 31.945 31.700 -0.006 0.000 0.775 74 Q N -0.873 118.923 119.800 -0.007 0.000 2.182 74 Q HA 0.303 4.643 4.340 0.000 0.000 0.305 74 Q C 0.784 176.779 176.000 -0.009 0.000 0.880 74 Q CA -0.442 55.356 55.803 -0.009 0.000 1.131 74 Q CB 0.850 29.582 28.738 -0.009 0.000 1.237 74 Q HN 0.116 nan 8.270 nan 0.000 0.447 75 G N 0.441 109.236 108.800 -0.007 0.000 2.535 75 G HA2 0.263 4.223 3.960 0.000 0.000 0.282 75 G HA3 0.263 4.223 3.960 0.000 0.000 0.282 75 G C 1.064 175.960 174.900 -0.006 0.000 1.350 75 G CA 0.312 45.408 45.100 -0.006 0.000 1.039 75 G HN 0.243 nan 8.290 nan 0.000 0.509 76 K N -1.306 119.091 120.400 -0.004 0.000 2.077 76 K HA -0.188 4.132 4.320 0.000 0.000 0.213 76 K C 2.519 179.117 176.600 -0.004 0.000 1.051 76 K CA 2.866 59.151 56.287 -0.003 0.000 0.929 76 K CB -1.723 30.776 32.500 -0.002 0.000 0.715 76 K HN 0.497 nan 8.250 nan 0.000 0.451 77 T N 0.176 114.728 114.554 -0.005 0.000 2.708 77 T HA 0.047 4.397 4.350 0.000 0.000 0.266 77 T C 2.391 177.088 174.700 -0.005 0.000 1.037 77 T CA 1.588 63.685 62.100 -0.005 0.000 1.146 77 T CB -0.554 68.311 68.868 -0.005 0.000 0.865 77 T HN 0.693 nan 8.240 nan 0.000 0.435 78 A N 1.123 123.939 122.820 -0.006 0.000 1.933 78 A HA 0.003 4.323 4.320 0.000 0.000 0.218 78 A C 2.238 179.817 177.584 -0.009 0.000 1.175 78 A CA 1.198 53.230 52.037 -0.007 0.000 0.628 78 A CB -0.725 18.270 19.000 -0.008 0.000 0.814 78 A HN 0.398 nan 8.150 nan 0.000 0.444 79 L N -0.178 121.040 121.223 -0.009 0.000 2.056 79 L HA -0.038 4.302 4.340 0.000 0.000 0.207 79 L C 2.232 179.099 176.870 -0.005 0.000 1.078 79 L CA 1.466 56.300 54.840 -0.011 0.000 0.749 79 L CB -0.495 41.558 42.059 -0.011 0.000 0.901 79 L HN 0.399 nan 8.230 nan 0.000 0.433 80 L N -0.290 120.931 121.223 -0.003 0.000 2.042 80 L HA -0.264 4.077 4.340 0.000 0.000 0.210 80 L C 2.364 179.231 176.870 -0.005 0.000 1.076 80 L CA 1.860 56.698 54.840 -0.002 0.000 0.749 80 L CB -0.872 41.185 42.059 -0.004 0.000 0.893 80 L HN 0.457 nan 8.230 nan 0.000 0.432 81 N N 0.166 118.863 118.700 -0.005 0.000 2.106 81 N HA -0.159 4.582 4.740 0.000 0.000 0.188 81 N C 1.813 177.319 175.510 -0.007 0.000 1.029 81 N CA 1.506 54.553 53.050 -0.006 0.000 0.848 81 N CB -0.046 38.438 38.487 -0.005 0.000 1.007 81 N HN 0.269 nan 8.380 nan 0.000 0.423 82 A N 0.509 123.323 122.820 -0.009 0.000 1.877 82 A HA -0.056 4.265 4.320 0.000 0.000 0.216 82 A C 2.311 179.888 177.584 -0.010 0.000 1.186 82 A CA 1.095 53.124 52.037 -0.013 0.000 0.620 82 A CB -0.890 18.098 19.000 -0.019 0.000 0.822 82 A HN 0.378 nan 8.150 nan 0.000 0.443 83 L N -0.834 120.387 121.223 -0.003 0.000 2.046 83 L HA -0.189 4.152 4.340 0.000 0.000 0.208 83 L C 3.120 179.993 176.870 0.006 0.000 1.077 83 L CA 0.977 55.827 54.840 0.017 0.000 0.747 83 L CB -0.538 41.544 42.059 0.039 0.000 0.896 83 L HN 0.454 nan 8.230 nan 0.000 0.432 84 A N -0.239 122.578 122.820 -0.006 0.000 1.865 84 A HA -0.179 4.142 4.320 0.000 0.000 0.217 84 A C 2.318 179.894 177.584 -0.013 0.000 1.191 84 A CA 2.007 54.035 52.037 -0.015 0.000 0.623 84 A CB -0.943 18.049 19.000 -0.014 0.000 0.826 84 A HN 0.182 nan 8.150 nan 0.000 0.444 85 V N -0.207 119.700 119.914 -0.011 0.000 2.332 85 V HA -0.248 3.872 4.120 0.000 0.000 0.248 85 V C 2.516 178.596 176.094 -0.023 0.000 1.055 85 V CA 2.002 64.294 62.300 -0.013 0.000 1.038 85 V CB -0.879 30.938 31.823 -0.010 0.000 0.651 85 V HN 0.603 nan 8.190 nan 0.000 0.450 86 L N -0.309 120.901 121.223 -0.023 0.000 2.012 86 L HA -0.169 4.171 4.340 0.000 0.000 0.210 86 L C 2.193 179.021 176.870 -0.069 0.000 1.073 86 L CA 2.018 56.838 54.840 -0.032 0.000 0.748 86 L CB -0.480 41.574 42.059 -0.008 0.000 0.891 86 L HN 0.207 nan 8.230 nan 0.000 0.431 87 L N -1.167 120.012 121.223 -0.073 0.000 2.109 87 L HA -0.131 4.209 4.340 0.000 0.000 0.207 87 L C 2.748 179.535 176.870 -0.139 0.000 1.086 87 L CA 1.015 55.758 54.840 -0.161 0.000 0.760 87 L CB -0.474 41.537 42.059 -0.081 0.000 0.910 87 L HN 0.218 nan 8.230 nan 0.000 0.437 88 R N 0.189 120.663 120.500 -0.045 0.000 2.083 88 R HA -0.172 4.168 4.340 0.000 0.000 0.237 88 R C 2.175 178.455 176.300 -0.034 0.000 1.137 88 R CA 1.622 57.718 56.100 -0.007 0.000 0.951 88 R CB -0.247 30.058 30.300 0.009 0.000 0.851 88 R HN 0.431 nan 8.270 nan 0.000 0.434 89 E N -0.606 119.566 120.200 -0.047 0.000 2.158 89 E HA -0.107 4.243 4.350 0.000 0.000 0.191 89 E C 1.975 178.534 176.600 -0.068 0.000 0.982 89 E CA 1.600 57.974 56.400 -0.043 0.000 0.823 89 E CB 0.119 29.799 29.700 -0.032 0.000 0.766 89 E HN 0.476 nan 8.360 nan 0.000 0.468 90 T N -1.497 112.991 114.554 -0.110 0.000 2.976 90 T HA 0.079 4.429 4.350 0.000 0.000 0.257 90 T C 1.754 176.339 174.700 -0.191 0.000 1.051 90 T CA 0.343 62.363 62.100 -0.133 0.000 1.141 90 T CB 0.036 68.823 68.868 -0.136 0.000 0.881 90 T HN 0.025 nan 8.240 nan 0.000 0.461 91 L N -0.025 121.016 121.223 -0.303 0.000 2.781 91 L HA 0.487 4.827 4.340 0.000 0.000 0.245 91 L C 1.764 178.502 176.870 -0.219 0.000 1.118 91 L CA 0.209 54.797 54.840 -0.419 0.000 0.918 91 L CB 0.324 41.757 42.059 -1.043 0.000 1.246 91 L HN 0.537 nan 8.230 nan 0.000 0.526 92 G N -0.515 108.230 108.800 -0.092 0.000 2.147 92 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 92 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 92 G C -0.343 174.710 174.900 0.256 0.000 1.005 92 G CA -0.372 44.771 45.100 0.070 0.000 0.713 92 G HN 0.139 nan 8.290 nan 0.000 0.515 93 W N 0.504 121.822 121.300 0.030 0.000 2.272 93 W HA 0.543 5.203 4.660 0.000 0.000 0.318 93 W C 0.303 176.830 176.519 0.014 0.000 1.255 93 W CA -1.414 55.960 57.345 0.048 0.000 1.200 93 W CB 0.622 30.062 29.460 -0.033 0.000 1.170 93 W HN 0.146 nan 8.180 nan 0.000 0.549 94 D N 3.292 123.867 120.400 0.292 0.000 2.608 94 D HA 0.120 4.760 4.640 0.000 0.000 0.224 94 D C -0.539 175.818 176.300 0.095 0.000 1.123 94 D CA 0.124 54.233 54.000 0.181 0.000 1.030 94 D CB -0.386 40.531 40.800 0.196 0.000 1.093 94 D HN -0.069 nan 8.370 nan 0.000 0.497 95 I N 2.255 122.829 120.570 0.006 0.000 2.412 95 I HA 0.369 4.539 4.170 0.000 0.000 0.296 95 I C 0.621 176.717 176.117 -0.034 0.000 0.987 95 I CA -0.684 60.551 61.300 -0.108 0.000 1.180 95 I CB 1.553 39.448 38.000 -0.175 0.000 1.340 95 I HN 0.148 nan 8.210 nan 0.000 0.455 96 E N 6.389 126.572 120.200 -0.028 0.000 2.378 96 E HA 0.421 4.771 4.350 0.000 0.000 0.265 96 E C -1.974 174.617 176.600 -0.015 0.000 0.932 96 E CA -1.773 54.623 56.400 -0.007 0.000 0.795 96 E CB 1.457 31.165 29.700 0.013 0.000 1.296 96 E HN 0.133 nan 8.360 nan 0.000 0.438 97 P HA -0.156 nan 4.420 nan 0.000 0.218 97 P C 0.623 177.920 177.300 -0.005 0.000 1.146 97 P CA 1.474 64.570 63.100 -0.008 0.000 0.813 97 P CB 0.328 32.026 31.700 -0.004 0.000 0.778 98 Q N -1.106 118.696 119.800 0.003 0.000 2.488 98 Q HA -0.063 4.277 4.340 0.000 0.000 0.211 98 Q C 1.001 177.012 176.000 0.019 0.000 0.967 98 Q CA 1.027 56.837 55.803 0.010 0.000 0.926 98 Q CB -1.005 27.744 28.738 0.018 0.000 0.992 98 Q HN 0.439 nan 8.270 nan 0.000 0.506 99 N N -0.323 118.383 118.700 0.009 0.000 2.270 99 N HA 0.217 4.957 4.740 0.000 0.000 0.198 99 N C -0.668 174.833 175.510 -0.015 0.000 1.117 99 N CA 0.071 53.129 53.050 0.012 0.000 0.845 99 N CB 0.684 39.148 38.487 -0.039 0.000 0.980 99 N HN 0.150 nan 8.380 nan 0.000 0.486 100 I N 0.381 120.943 120.570 -0.014 0.000 2.545 100 I HA 0.630 4.800 4.170 0.000 0.000 0.292 100 I C -0.865 175.249 176.117 -0.005 0.000 1.040 100 I CA -1.120 60.173 61.300 -0.013 0.000 1.068 100 I CB 2.040 40.030 38.000 -0.015 0.000 1.251 100 I HN -0.151 nan 8.210 nan 0.000 0.424 101 A N 6.899 129.717 122.820 -0.003 0.000 2.435 101 A HA 0.900 5.220 4.320 0.000 0.000 0.304 101 A C -1.097 176.490 177.584 0.006 0.000 1.064 101 A CA -0.544 51.487 52.037 -0.010 0.000 0.727 101 A CB 1.552 20.534 19.000 -0.030 0.000 1.284 101 A HN 0.666 nan 8.150 nan 0.000 0.415 102 L N 1.437 122.665 121.223 0.008 0.000 2.331 102 L HA 0.787 5.127 4.340 0.000 0.000 0.275 102 L C 0.577 177.475 176.870 0.047 0.000 1.022 102 L CA -0.555 54.302 54.840 0.028 0.000 0.812 102 L CB 2.229 44.302 42.059 0.023 0.000 1.257 102 L HN 0.975 nan 8.230 nan 0.000 0.435 103 T N -3.265 111.333 114.554 0.074 0.000 2.804 103 T HA 0.208 4.558 4.350 0.000 0.000 0.290 103 T C 0.443 175.196 174.700 0.088 0.000 1.099 103 T CA -0.755 61.418 62.100 0.122 0.000 1.011 103 T CB 1.417 70.394 68.868 0.182 0.000 1.291 103 T HN 0.738 nan 8.240 nan 0.000 0.523 104 N N -0.342 118.412 118.700 0.089 0.000 2.521 104 N HA 0.356 5.096 4.740 0.000 0.000 0.188 104 N C 0.835 176.374 175.510 0.048 0.000 1.146 104 N CA -0.078 53.005 53.050 0.054 0.000 0.893 104 N CB 0.152 38.663 38.487 0.040 0.000 0.975 104 N HN 1.056 nan 8.380 nan 0.000 0.451 105 G N -0.671 108.167 108.800 0.062 0.000 2.324 105 G HA2 0.062 4.022 3.960 0.000 0.000 0.293 105 G HA3 0.062 4.022 3.960 0.000 0.000 0.293 105 G C -0.251 174.704 174.900 0.093 0.000 1.297 105 G CA -0.332 44.809 45.100 0.068 0.000 0.853 105 G HN -0.057 nan 8.290 nan 0.000 0.535 106 S N -0.793 114.984 115.700 0.128 0.000 2.359 106 S HA -0.193 4.277 4.470 0.000 0.000 0.224 106 S C 2.169 176.960 174.600 0.319 0.000 1.035 106 S CA 2.256 60.593 58.200 0.228 0.000 1.018 106 S CB -0.273 63.088 63.200 0.269 0.000 0.876 106 S HN 0.628 nan 8.310 nan 0.000 0.448 107 Q N 0.913 120.856 119.800 0.239 0.000 2.119 107 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 107 Q C 2.257 178.332 176.000 0.125 0.000 0.972 107 Q CA 1.656 57.590 55.803 0.219 0.000 0.847 107 Q CB -0.159 28.671 28.738 0.153 0.000 0.903 107 Q HN 0.694 nan 8.270 nan 0.000 0.433 108 S N -0.238 115.481 115.700 0.032 0.000 2.383 108 S HA -0.064 4.406 4.470 0.000 0.000 0.227 108 S C 2.082 176.600 174.600 -0.136 0.000 1.026 108 S CA 0.729 58.864 58.200 -0.109 0.000 0.981 108 S CB -0.450 62.688 63.200 -0.102 0.000 0.818 108 S HN 0.458 nan 8.310 nan 0.000 0.472 109 A N 1.540 124.357 122.820 -0.004 0.000 1.873 109 A HA 0.014 4.334 4.320 0.000 0.000 0.218 109 A C 1.926 179.356 177.584 -0.255 0.000 1.193 109 A CA 1.661 53.662 52.037 -0.059 0.000 0.629 109 A CB -1.225 17.671 19.000 -0.173 0.000 0.826 109 A HN 0.539 nan 8.150 nan 0.000 0.447 110 F N -1.735 118.112 119.950 -0.172 0.000 2.234 110 F HA -0.041 4.486 4.527 0.000 0.000 0.299 110 F C 1.958 177.316 175.800 -0.736 0.000 1.087 110 F CA 1.145 58.799 58.000 -0.577 0.000 1.340 110 F CB -0.601 38.029 39.000 -0.616 0.000 1.031 110 F HN 0.337 nan 8.300 nan 0.000 0.500 111 F N -0.164 119.615 119.950 -0.285 0.000 2.126 111 F HA -0.292 4.236 4.527 0.000 0.000 0.299 111 F C 2.101 177.822 175.800 -0.132 0.000 1.096 111 F CA 1.580 59.478 58.000 -0.170 0.000 1.255 111 F CB -0.780 38.081 39.000 -0.232 0.000 0.997 111 F HN -0.071 nan 8.300 nan 0.000 0.479 112 Y N 0.320 120.593 120.300 -0.045 0.000 2.145 112 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 112 Y C 2.421 178.236 175.900 -0.140 0.000 1.145 112 Y CA 1.509 59.537 58.100 -0.120 0.000 1.148 112 Y CB -1.200 37.236 38.460 -0.040 0.000 0.981 112 Y HN 0.046 nan 8.280 nan 0.000 0.507 113 L N -1.730 119.504 121.223 0.018 0.000 2.017 113 L HA -0.229 4.111 4.340 0.000 0.000 0.208 113 L C 2.234 179.261 176.870 0.262 0.000 1.073 113 L CA 1.150 56.065 54.840 0.125 0.000 0.745 113 L CB -0.771 41.302 42.059 0.023 0.000 0.894 113 L HN 0.118 nan 8.230 nan 0.000 0.432 114 F N 0.335 120.377 119.950 0.154 0.000 2.126 114 F HA -0.206 4.321 4.527 0.000 0.000 0.299 114 F C 2.539 178.322 175.800 -0.028 0.000 1.096 114 F CA 0.881 58.944 58.000 0.105 0.000 1.255 114 F CB -1.274 37.799 39.000 0.122 0.000 0.997 114 F HN 0.171 nan 8.300 nan 0.000 0.479 115 N N 0.228 118.929 118.700 0.001 0.000 2.223 115 N HA -0.145 4.595 4.740 0.000 0.000 0.185 115 N C 1.983 177.437 175.510 -0.094 0.000 1.016 115 N CA 0.872 53.851 53.050 -0.119 0.000 0.863 115 N CB -0.382 37.940 38.487 -0.274 0.000 0.983 115 N HN 0.226 nan 8.380 nan 0.000 0.429 116 L N -0.476 120.677 121.223 -0.118 0.000 2.131 116 L HA 0.073 4.413 4.340 0.000 0.000 0.206 116 L C 1.117 177.698 176.870 -0.482 0.000 1.087 116 L CA 1.512 56.141 54.840 -0.351 0.000 0.767 116 L CB -0.152 41.598 42.059 -0.514 0.000 0.917 116 L HN -0.034 nan 8.230 nan 0.000 0.441 117 F N -1.240 118.735 119.950 0.042 0.000 2.727 117 F HA 0.494 5.021 4.527 0.000 0.000 0.302 117 F C 0.986 176.805 175.800 0.032 0.000 1.107 117 F CA 0.083 58.106 58.000 0.039 0.000 1.277 117 F CB -0.331 38.702 39.000 0.055 0.000 1.079 117 F HN -0.012 nan 8.300 nan 0.000 0.594 118 A N -0.349 122.581 122.820 0.183 0.000 2.344 118 A HA 0.854 5.175 4.320 0.000 0.000 0.307 118 A C 0.547 178.141 177.584 0.018 0.000 1.151 118 A CA -0.117 51.972 52.037 0.086 0.000 0.842 118 A CB 0.430 19.469 19.000 0.066 0.000 1.350 118 A HN 0.604 nan 8.150 nan 0.000 0.459 119 G N -2.068 106.718 108.800 -0.022 0.000 2.627 119 G HA2 0.443 4.403 3.960 0.000 0.000 0.214 119 G HA3 0.443 4.403 3.960 0.000 0.000 0.214 119 G C 0.241 175.124 174.900 -0.028 0.000 1.331 119 G CA 0.388 45.464 45.100 -0.039 0.000 0.891 119 G HN 2.087 nan 8.290 nan 0.000 0.539 126 T N 4.081 118.630 114.554 -0.009 0.000 2.812 126 T HA 0.643 4.993 4.350 0.000 0.000 0.282 126 T C -0.772 173.920 174.700 -0.013 0.000 0.990 126 T CA -0.665 61.426 62.100 -0.015 0.000 0.960 126 T CB 1.104 69.958 68.868 -0.023 0.000 0.948 126 T HN 0.489 nan 8.240 nan 0.000 0.438 127 K N 2.733 123.127 120.400 -0.010 0.000 2.156 127 K HA 0.581 4.902 4.320 0.000 0.000 0.250 127 K C -0.188 176.399 176.600 -0.023 0.000 0.955 127 K CA -0.803 55.481 56.287 -0.003 0.000 0.855 127 K CB 2.346 34.862 32.500 0.028 0.000 1.101 127 K HN 0.484 nan 8.250 nan 0.000 0.434 128 K N 0.579 120.959 120.400 -0.033 0.000 2.295 128 K HA 0.470 4.790 4.320 0.000 0.000 0.239 128 K C -0.584 175.972 176.600 -0.074 0.000 0.991 128 K CA -1.045 55.206 56.287 -0.060 0.000 0.845 128 K CB 1.916 34.381 32.500 -0.059 0.000 1.197 128 K HN 0.141 nan 8.250 nan 0.000 0.441 129 V N 2.713 122.561 119.914 -0.110 0.000 2.383 129 V HA 0.179 4.299 4.120 0.000 0.000 0.275 129 V C -0.562 175.308 176.094 -0.374 0.000 1.036 129 V CA -0.756 61.407 62.300 -0.228 0.000 0.889 129 V CB 0.986 32.627 31.823 -0.303 0.000 0.985 129 V HN 0.467 nan 8.190 nan 0.000 0.459 130 L N 6.437 127.436 121.223 -0.373 0.000 2.275 130 L HA 0.595 4.935 4.340 0.000 0.000 0.288 130 L C -0.853 175.736 176.870 -0.469 0.000 1.046 130 L CA 0.176 54.817 54.840 -0.331 0.000 0.805 130 L CB 0.800 42.747 42.059 -0.186 0.000 1.193 130 L HN 0.447 nan 8.230 nan 0.000 0.426 131 F N 7.342 127.235 119.950 -0.095 0.000 2.303 131 F HA 0.445 4.972 4.527 0.000 0.000 0.368 131 F C -1.412 174.313 175.800 -0.125 0.000 1.105 131 F CA -1.934 55.989 58.000 -0.128 0.000 1.153 131 F CB 0.672 39.560 39.000 -0.186 0.000 1.362 131 F HN 0.488 nan 8.300 nan 0.000 0.511 132 P HA -0.051 nan 4.420 nan 0.000 0.233 132 P C 0.155 177.394 177.300 -0.102 0.000 1.167 132 P CA 0.791 63.844 63.100 -0.078 0.000 0.770 132 P CB 0.730 32.361 31.700 -0.114 0.000 0.837 133 L N -0.270 120.914 121.223 -0.064 0.000 2.480 133 L HA 0.599 4.939 4.340 0.000 0.000 0.253 133 L C -0.432 176.335 176.870 -0.173 0.000 1.324 133 L CA -1.420 53.354 54.840 -0.110 0.000 0.916 133 L CB 0.260 42.264 42.059 -0.092 0.000 1.160 133 L HN -0.195 nan 8.230 nan 0.000 0.503 134 A N 4.867 127.582 122.820 -0.176 0.000 2.386 134 A HA 0.747 5.067 4.320 0.000 0.000 0.248 134 A C -2.439 174.837 177.584 -0.512 0.000 1.082 134 A CA -0.857 50.989 52.037 -0.317 0.000 0.789 134 A CB -0.300 18.631 19.000 -0.116 0.000 1.025 134 A HN 0.480 nan 8.150 nan 0.000 0.490 135 P HA 0.449 nan 4.420 nan 0.000 0.281 135 P C -0.888 175.943 177.300 -0.781 0.000 1.249 135 P CA -0.099 62.323 63.100 -1.131 0.000 0.810 135 P CB 1.420 32.135 31.700 -1.642 0.000 1.008 136 E N 1.105 120.900 120.200 -0.674 0.000 2.308 136 E HA 0.170 4.520 4.350 0.000 0.000 0.275 136 E C -0.315 176.063 176.600 -0.370 0.000 0.890 136 E CA -0.763 55.308 56.400 -0.547 0.000 0.754 136 E CB 0.781 30.063 29.700 -0.697 0.000 1.207 136 E HN 0.364 nan 8.360 nan 0.000 0.426 137 Y N 4.943 125.078 120.300 -0.275 0.000 2.200 137 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 137 Y C 1.511 177.340 175.900 -0.118 0.000 1.137 137 Y CA 1.977 60.063 58.100 -0.023 0.000 1.163 137 Y CB -0.165 38.290 38.460 -0.008 0.000 0.988 137 Y HN 0.697 nan 8.280 nan 0.000 0.518 138 I N 1.015 121.303 120.570 -0.470 0.000 2.248 138 I HA -0.190 3.980 4.170 0.000 0.000 0.248 138 I C 2.444 178.223 176.117 -0.563 0.000 1.107 138 I CA 1.854 62.828 61.300 -0.544 0.000 1.373 138 I CB -1.140 36.607 38.000 -0.422 0.000 1.055 138 I HN 0.357 nan 8.210 nan 0.000 0.418 139 G N -0.728 107.573 108.800 -0.831 0.000 2.440 139 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 139 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 139 G C 1.724 176.395 174.900 -0.381 0.000 1.154 139 G CA 1.132 45.738 45.100 -0.823 0.000 0.767 139 G HN 0.528 nan 8.290 nan 0.000 0.552 140 Y N 2.008 121.974 120.300 -0.557 0.000 2.145 140 Y HA 0.053 4.603 4.550 0.001 0.000 0.286 140 Y C 2.877 178.483 175.900 -0.489 0.000 1.145 140 Y CA 1.465 59.233 58.100 -0.554 0.000 1.148 140 Y CB -0.540 37.414 38.460 -0.843 0.000 0.981 140 Y HN 0.243 nan 8.280 nan 0.000 0.507 141 A N 0.163 122.498 122.820 -0.808 0.000 1.908 141 A HA -0.098 4.223 4.320 0.000 0.000 0.218 141 A C 0.889 178.258 177.584 -0.359 0.000 1.181 141 A CA 1.743 53.345 52.037 -0.725 0.000 0.627 141 A CB -0.754 17.758 19.000 -0.814 0.000 0.818 141 A HN 0.524 nan 8.150 nan 0.000 0.445 149 L N -0.753 120.309 121.223 -0.268 0.000 2.375 149 L HA 0.699 5.040 4.340 0.000 0.000 0.215 149 L C 0.908 177.633 176.870 -0.242 0.000 1.108 149 L CA 0.702 55.349 54.840 -0.322 0.000 0.830 149 L CB -0.977 40.776 42.059 -0.509 0.000 0.959 149 L HN 0.324 nan 8.230 nan 0.000 0.457 150 F N -0.597 119.291 119.950 -0.103 0.000 2.421 150 F HA 0.698 5.225 4.527 0.000 0.000 0.337 150 F C 0.011 175.801 175.800 -0.016 0.000 1.105 150 F CA -2.100 55.858 58.000 -0.069 0.000 1.049 150 F CB 1.577 40.630 39.000 0.088 0.000 1.139 150 F HN -0.219 nan 8.300 nan 0.000 0.479 151 V N 2.348 122.365 119.914 0.172 0.000 2.483 151 V HA 0.431 4.551 4.120 0.000 0.000 0.297 151 V C -0.440 175.739 176.094 0.142 0.000 1.027 151 V CA -0.701 61.663 62.300 0.106 0.000 0.855 151 V CB 1.797 33.630 31.823 0.016 0.000 0.995 151 V HN 0.772 nan 8.190 nan 0.000 0.424 152 S N 3.295 119.090 115.700 0.158 0.000 2.475 152 S HA 0.786 5.256 4.470 0.000 0.000 0.298 152 S C 0.164 174.798 174.600 0.057 0.000 1.119 152 S CA -0.402 57.887 58.200 0.149 0.000 1.085 152 S CB 1.681 64.965 63.200 0.141 0.000 1.028 152 S HN 1.019 nan 8.310 nan 0.000 0.489 153 A N 2.957 125.786 122.820 0.014 0.000 2.301 153 A HA 0.532 4.852 4.320 0.000 0.000 0.312 153 A C 0.256 177.784 177.584 -0.093 0.000 1.182 153 A CA -0.663 51.342 52.037 -0.053 0.000 0.826 153 A CB 0.369 19.322 19.000 -0.079 0.000 1.134 153 A HN 0.835 nan 8.150 nan 0.000 0.501 154 R N 3.258 123.644 120.500 -0.190 0.000 2.449 154 R HA 0.244 4.585 4.340 0.000 0.000 0.296 154 R C -2.304 173.817 176.300 -0.298 0.000 1.047 154 R CA -1.033 54.841 56.100 -0.377 0.000 1.018 154 R CB 0.415 30.297 30.300 -0.697 0.000 0.962 154 R HN 0.552 nan 8.270 nan 0.000 0.428 155 P HA 0.139 nan 4.420 nan 0.000 0.279 155 P C -1.089 176.222 177.300 0.019 0.000 1.252 155 P CA -0.567 62.495 63.100 -0.063 0.000 0.811 155 P CB 0.788 32.481 31.700 -0.012 0.000 1.035 156 N N 0.533 119.307 118.700 0.125 0.000 2.467 156 N HA 0.332 5.072 4.740 0.000 0.000 0.262 156 N C -0.042 175.672 175.510 0.339 0.000 1.234 156 N CA -0.153 53.008 53.050 0.186 0.000 0.952 156 N CB 0.307 38.901 38.487 0.180 0.000 1.158 156 N HN 0.367 nan 8.380 nan 0.000 0.463 157 I N 0.374 121.128 120.570 0.307 0.000 2.436 157 I HA 0.193 4.363 4.170 0.000 0.000 0.289 157 I C 0.192 176.493 176.117 0.307 0.000 1.010 157 I CA -0.553 60.949 61.300 0.337 0.000 1.098 157 I CB 1.794 39.939 38.000 0.242 0.000 1.266 157 I HN 0.359 nan 8.210 nan 0.000 0.434 158 E N 7.505 127.911 120.200 0.343 0.000 2.113 158 E HA 0.439 4.789 4.350 0.000 0.000 0.273 158 E C -1.250 175.500 176.600 0.250 0.000 0.924 158 E CA -0.668 55.899 56.400 0.279 0.000 0.764 158 E CB 1.201 31.107 29.700 0.343 0.000 1.104 158 E HN 0.531 nan 8.360 nan 0.000 0.406 159 L N 5.276 126.624 121.223 0.209 0.000 2.380 159 L HA 0.327 4.667 4.340 0.000 0.000 0.273 159 L C -0.025 176.927 176.870 0.136 0.000 1.138 159 L CA -0.182 54.773 54.840 0.191 0.000 0.832 159 L CB 0.410 42.552 42.059 0.138 0.000 1.124 159 L HN 0.506 nan 8.230 nan 0.000 0.454 160 L N 3.016 124.313 121.223 0.123 0.000 2.283 160 L HA 0.603 4.943 4.340 0.000 0.000 0.259 160 L C -2.244 174.661 176.870 0.057 0.000 1.027 160 L CA -2.025 52.861 54.840 0.076 0.000 0.828 160 L CB 1.883 43.972 42.059 0.050 0.000 1.380 160 L HN 0.358 nan 8.230 nan 0.000 0.425 161 P HA 0.070 nan 4.420 nan 0.000 0.271 161 P C -0.664 176.648 177.300 0.021 0.000 1.244 161 P CA -0.071 63.044 63.100 0.026 0.000 0.793 161 P CB 0.271 31.983 31.700 0.020 0.000 0.984 162 E N -0.319 119.888 120.200 0.011 0.000 2.586 162 E HA -0.241 4.109 4.350 0.000 0.000 0.259 162 E C 0.606 177.215 176.600 0.015 0.000 1.107 162 E CA 0.537 56.940 56.400 0.005 0.000 0.754 162 E CB -2.251 27.448 29.700 -0.001 0.000 1.335 162 E HN 0.948 nan 8.360 nan 0.000 0.411 163 G N 0.449 109.261 108.800 0.020 0.000 2.273 163 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 163 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 163 G C 0.063 175.018 174.900 0.092 0.000 1.047 163 G CA 1.134 46.252 45.100 0.029 0.000 0.869 163 G HN 0.381 nan 8.290 nan 0.000 0.502 164 Q N -1.523 118.341 119.800 0.108 0.000 2.385 164 Q HA 0.885 5.226 4.340 0.000 0.000 0.262 164 Q C -0.012 176.144 176.000 0.260 0.000 1.050 164 Q CA -0.757 55.131 55.803 0.141 0.000 0.903 164 Q CB 1.640 30.388 28.738 0.018 0.000 1.325 164 Q HN 0.836 nan 8.270 nan 0.000 0.485 165 F N -2.015 117.878 119.950 -0.094 0.000 2.773 165 F HA 0.682 5.209 4.527 0.000 0.000 0.314 165 F C -1.769 173.733 175.800 -0.496 0.000 1.160 165 F CA -1.130 56.788 58.000 -0.137 0.000 0.920 165 F CB 1.485 40.516 39.000 0.052 0.000 1.323 165 F HN 0.349 nan 8.300 nan 0.000 0.457 166 K N 1.532 121.721 120.400 -0.352 0.000 2.513 166 K HA 0.481 4.801 4.320 0.000 0.000 0.251 166 K C -2.143 174.354 176.600 -0.172 0.000 0.939 166 K CA -0.670 55.251 56.287 -0.610 0.000 0.793 166 K CB 1.540 33.840 32.500 -0.333 0.000 1.241 166 K HN 0.685 nan 8.250 nan 0.000 0.431 167 Y N 2.463 122.828 120.300 0.109 0.000 2.336 167 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 167 Y C 0.558 176.338 175.900 -0.200 0.000 1.211 167 Y CA 0.112 58.275 58.100 0.105 0.000 1.346 167 Y CB 0.720 39.271 38.460 0.151 0.000 1.271 167 Y HN 0.409 nan 8.280 nan 0.000 0.538 168 H N 0.292 119.530 119.070 0.279 0.000 2.821 168 H HA 0.356 4.912 4.556 0.000 0.000 0.373 168 H C -0.996 174.355 175.328 0.038 0.000 1.165 168 H CA -0.935 55.199 56.048 0.143 0.000 1.154 168 H CB 1.975 31.817 29.762 0.135 0.000 1.765 168 H HN 0.329 nan 8.280 nan 0.000 0.549 169 V N 2.167 122.120 119.914 0.065 0.000 2.529 169 V HA -0.106 4.014 4.120 0.000 0.000 0.292 169 V C 0.679 176.620 176.094 -0.255 0.000 1.028 169 V CA 0.158 62.305 62.300 -0.255 0.000 1.074 169 V CB 0.331 31.743 31.823 -0.684 0.000 0.958 169 V HN 0.614 nan 8.190 nan 0.000 0.481 170 D N 4.160 124.430 120.400 -0.217 0.000 2.494 170 D HA 0.208 4.848 4.640 0.000 0.000 0.217 170 D C 0.628 176.842 176.300 -0.142 0.000 1.153 170 D CA -0.271 53.680 54.000 -0.082 0.000 0.954 170 D CB 0.231 41.038 40.800 0.012 0.000 1.034 170 D HN 0.372 nan 8.370 nan 0.000 0.518 171 F N 1.489 121.438 119.950 -0.003 0.000 2.293 171 F HA -0.056 4.471 4.527 0.000 0.000 0.300 171 F C 2.088 177.837 175.800 -0.085 0.000 1.086 171 F CA 0.652 58.635 58.000 -0.029 0.000 1.375 171 F CB 0.008 38.995 39.000 -0.021 0.000 1.045 171 F HN 0.314 nan 8.300 nan 0.000 0.516 172 E N -0.909 119.284 120.200 -0.012 0.000 2.153 172 E HA -0.176 4.174 4.350 0.000 0.000 0.194 172 E C 1.097 177.446 176.600 -0.418 0.000 0.988 172 E CA 1.450 57.695 56.400 -0.258 0.000 0.811 172 E CB -0.415 29.020 29.700 -0.442 0.000 0.746 172 E HN 0.535 nan 8.360 nan 0.000 0.466 173 H N -1.518 117.554 119.070 0.003 0.000 2.592 173 H HA 0.251 4.807 4.556 0.000 0.000 0.279 173 H C -0.549 174.753 175.328 -0.043 0.000 1.089 173 H CA -0.590 55.442 56.048 -0.027 0.000 1.150 173 H CB 0.459 30.187 29.762 -0.056 0.000 1.575 173 H HN -0.028 nan 8.280 nan 0.000 0.547 174 L N 2.155 123.392 121.223 0.023 0.000 2.369 174 L HA 0.301 4.642 4.340 0.000 0.000 0.279 174 L C 0.122 176.990 176.870 -0.002 0.000 1.108 174 L CA 0.052 54.882 54.840 -0.016 0.000 0.852 174 L CB -0.514 41.511 42.059 -0.057 0.000 1.169 174 L HN 0.434 nan 8.230 nan 0.000 0.452 175 H N 5.625 124.681 119.070 -0.022 0.000 2.541 175 H HA 0.659 5.215 4.556 0.000 0.000 0.316 175 H C -0.760 174.520 175.328 -0.080 0.000 1.043 175 H CA -0.697 55.333 56.048 -0.030 0.000 1.232 175 H CB 0.505 30.258 29.762 -0.015 0.000 1.406 175 H HN 0.724 nan 8.280 nan 0.000 0.469 176 I N 3.656 124.147 120.570 -0.131 0.000 2.418 176 I HA 0.629 4.799 4.170 0.000 0.000 0.287 176 I C 0.732 176.704 176.117 -0.242 0.000 1.008 176 I CA -0.589 60.544 61.300 -0.279 0.000 1.104 176 I CB 2.122 39.783 38.000 -0.565 0.000 1.264 176 I HN 0.802 nan 8.210 nan 0.000 0.438 177 G N 2.557 111.272 108.800 -0.142 0.000 3.086 177 G HA2 0.520 4.481 3.960 0.000 0.000 0.282 177 G HA3 0.520 4.481 3.960 0.000 0.000 0.282 177 G C 0.471 175.386 174.900 0.026 0.000 1.343 177 G CA 0.330 45.423 45.100 -0.010 0.000 0.895 177 G HN 0.544 nan 8.290 nan 0.000 0.557 178 E N -0.312 119.919 120.200 0.051 0.000 2.204 178 E HA -0.118 4.232 4.350 0.000 0.000 0.195 178 E C 1.869 178.483 176.600 0.024 0.000 0.990 178 E CA 1.864 58.293 56.400 0.048 0.000 0.821 178 E CB -0.492 29.231 29.700 0.037 0.000 0.750 178 E HN 0.643 nan 8.360 nan 0.000 0.477 179 E N 0.536 120.739 120.200 0.005 0.000 2.502 179 E HA -0.011 4.339 4.350 0.000 0.000 0.194 179 E C -0.023 176.566 176.600 -0.019 0.000 1.062 179 E CA 0.455 56.852 56.400 -0.006 0.000 0.867 179 E CB -0.490 29.202 29.700 -0.012 0.000 0.888 179 E HN 0.282 nan 8.360 nan 0.000 0.510 180 T N 1.635 116.170 114.554 -0.032 0.000 2.761 180 T HA 0.483 4.833 4.350 0.000 0.000 0.296 180 T C 0.287 174.972 174.700 -0.025 0.000 0.934 180 T CA 0.063 62.129 62.100 -0.056 0.000 1.091 180 T CB 1.367 70.168 68.868 -0.111 0.000 0.896 180 T HN 0.267 nan 8.240 nan 0.000 0.515 184 C N 5.828 125.076 119.300 -0.086 0.000 2.369 184 C HA 0.872 5.332 4.460 0.000 0.000 0.322 184 C C 0.075 175.158 174.990 0.156 0.000 1.258 184 C CA -0.585 58.474 59.018 0.068 0.000 1.487 184 C CB 1.335 29.119 27.740 0.075 0.000 2.165 184 C HN 0.542 nan 8.230 nan 0.000 0.483 185 V N 1.458 121.462 119.914 0.151 0.000 3.159 185 V HA 0.994 5.114 4.120 0.000 0.000 0.308 185 V C -0.397 175.760 176.094 0.106 0.000 1.190 185 V CA -0.451 61.914 62.300 0.108 0.000 1.037 185 V CB 1.801 33.661 31.823 0.062 0.000 1.060 185 V HN 0.871 nan 8.190 nan 0.000 0.437 186 S N 1.385 117.116 115.700 0.051 0.000 2.600 186 S HA 0.896 5.366 4.470 0.000 0.000 0.300 186 S C -0.579 174.044 174.600 0.038 0.000 1.087 186 S CA -0.872 57.367 58.200 0.064 0.000 0.965 186 S CB 2.205 65.428 63.200 0.038 0.000 1.089 186 S HN 1.211 nan 8.310 nan 0.000 0.496 187 R N 1.148 121.684 120.500 0.059 0.000 2.745 187 R HA 0.353 4.693 4.340 0.000 0.000 0.290 187 R C -3.335 172.990 176.300 0.043 0.000 1.260 187 R CA -1.175 54.946 56.100 0.035 0.000 1.045 187 R CB 1.489 31.817 30.300 0.046 0.000 1.257 187 R HN 0.480 nan 8.270 nan 0.000 0.400 188 P HA 0.133 nan 4.420 nan 0.000 0.272 188 P C -0.724 176.551 177.300 -0.043 0.000 1.240 188 P CA -0.106 62.966 63.100 -0.046 0.000 0.791 188 P CB 0.794 32.421 31.700 -0.121 0.000 0.978 189 T N 1.694 116.171 114.554 -0.128 0.000 2.829 189 T HA 0.267 4.617 4.350 0.000 0.000 0.282 189 T C 0.033 174.588 174.700 -0.242 0.000 0.990 189 T CA -0.333 61.666 62.100 -0.168 0.000 1.028 189 T CB 0.123 68.841 68.868 -0.250 0.000 0.951 189 T HN 0.301 nan 8.240 nan 0.000 0.460 190 N N 3.861 122.439 118.700 -0.203 0.000 2.434 190 N HA 0.274 5.014 4.740 0.000 0.000 0.272 190 N C -1.981 173.235 175.510 -0.490 0.000 1.040 190 N CA -2.383 50.444 53.050 -0.371 0.000 0.956 190 N CB 1.543 39.887 38.487 -0.238 0.000 1.108 190 N HN 0.216 nan 8.380 nan 0.000 0.481 191 P HA 0.142 nan 4.420 nan 0.000 0.275 191 P C 0.453 177.341 177.300 -0.688 0.000 1.310 191 P CA 0.269 62.753 63.100 -1.027 0.000 0.904 191 P CB 0.326 31.064 31.700 -1.602 0.000 1.381 192 T N -5.265 108.847 114.554 -0.738 0.000 3.051 192 T HA 0.287 4.638 4.350 0.000 0.000 0.255 192 T C 1.648 176.095 174.700 -0.421 0.000 1.085 192 T CA 0.893 62.570 62.100 -0.705 0.000 1.109 192 T CB -0.928 67.264 68.868 -1.126 0.000 0.921 192 T HN 0.137 nan 8.240 nan 0.000 0.488 193 G N 1.730 110.362 108.800 -0.279 0.000 2.148 193 G HA2 -0.293 3.668 3.960 0.000 0.000 0.254 193 G HA3 -0.293 3.668 3.960 0.000 0.000 0.254 193 G C 0.000 174.808 174.900 -0.153 0.000 0.981 193 G CA 0.122 45.142 45.100 -0.134 0.000 0.670 193 G HN 0.831 nan 8.290 nan 0.000 0.528 194 N N -0.354 118.153 118.700 -0.321 0.000 2.479 194 N HA 0.395 5.135 4.740 0.000 0.000 0.257 194 N C 0.032 175.497 175.510 -0.075 0.000 1.232 194 N CA 0.242 53.200 53.050 -0.153 0.000 0.920 194 N CB 0.980 39.324 38.487 -0.237 0.000 1.105 194 N HN 0.211 nan 8.380 nan 0.000 0.444 195 V N 4.889 124.798 119.914 -0.007 0.000 2.349 195 V HA 0.265 4.385 4.120 0.000 0.000 0.284 195 V C -0.043 176.062 176.094 0.019 0.000 1.014 195 V CA -0.956 61.343 62.300 -0.002 0.000 0.826 195 V CB 0.801 32.628 31.823 0.007 0.000 1.009 195 V HN 0.581 nan 8.190 nan 0.000 0.431 196 I N 4.367 124.949 120.570 0.019 0.000 2.919 196 I HA -0.032 4.138 4.170 0.000 0.000 0.303 196 I C 1.382 177.545 176.117 0.075 0.000 1.221 196 I CA 0.853 62.181 61.300 0.048 0.000 1.444 196 I CB 0.400 38.433 38.000 0.055 0.000 1.331 196 I HN 0.792 nan 8.210 nan 0.000 0.572 197 T N 1.906 116.528 114.554 0.113 0.000 2.860 197 T HA 0.099 4.449 4.350 0.000 0.000 0.299 197 T C 1.039 175.802 174.700 0.105 0.000 1.045 197 T CA -0.639 61.532 62.100 0.120 0.000 1.071 197 T CB 1.011 69.977 68.868 0.163 0.000 0.985 197 T HN 0.514 nan 8.240 nan 0.000 0.537 198 D N 0.601 121.052 120.400 0.085 0.000 2.133 198 D HA -0.128 4.513 4.640 0.000 0.000 0.195 198 D C 2.065 178.405 176.300 0.067 0.000 0.997 198 D CA 1.460 55.502 54.000 0.071 0.000 0.840 198 D CB -0.443 40.392 40.800 0.059 0.000 0.947 198 D HN 0.730 nan 8.370 nan 0.000 0.452 199 E N 0.597 120.839 120.200 0.071 0.000 2.047 199 E HA -0.174 4.176 4.350 0.000 0.000 0.191 199 E C 1.970 178.613 176.600 0.073 0.000 0.987 199 E CA 1.254 57.683 56.400 0.048 0.000 0.799 199 E CB -0.190 29.535 29.700 0.042 0.000 0.752 199 E HN 0.477 nan 8.360 nan 0.000 0.449 200 E N -0.502 119.799 120.200 0.168 0.000 2.077 200 E HA -0.100 4.250 4.350 0.000 0.000 0.193 200 E C 1.295 178.047 176.600 0.253 0.000 0.989 200 E CA 0.742 57.331 56.400 0.315 0.000 0.800 200 E CB -0.199 29.694 29.700 0.323 0.000 0.746 200 E HN 0.234 nan 8.360 nan 0.000 0.452 204 L N 1.643 122.960 121.223 0.155 0.000 2.093 204 L HA -0.104 4.237 4.340 0.000 0.000 0.208 204 L C 1.911 178.813 176.870 0.053 0.000 1.085 204 L CA 1.956 56.888 54.840 0.153 0.000 0.755 204 L CB -0.360 41.787 42.059 0.146 0.000 0.904 204 L HN 0.334 nan 8.230 nan 0.000 0.435 205 D N 0.167 120.577 120.400 0.017 0.000 2.117 205 D HA -0.236 4.404 4.640 0.000 0.000 0.197 205 D C 2.295 178.575 176.300 -0.033 0.000 0.987 205 D CA 1.204 55.185 54.000 -0.032 0.000 0.829 205 D CB 0.100 40.868 40.800 -0.053 0.000 0.961 205 D HN 0.060 nan 8.370 nan 0.000 0.460 206 R N -0.179 120.307 120.500 -0.024 0.000 2.070 206 R HA -0.104 4.236 4.340 0.000 0.000 0.233 206 R C 2.477 178.782 176.300 0.008 0.000 1.137 206 R CA 1.297 57.382 56.100 -0.026 0.000 0.945 206 R CB -0.465 29.810 30.300 -0.040 0.000 0.845 206 R HN 0.248 nan 8.270 nan 0.000 0.430 207 L N 0.516 121.767 121.223 0.047 0.000 2.012 207 L HA -0.188 4.152 4.340 0.000 0.000 0.210 207 L C 2.800 179.762 176.870 0.153 0.000 1.073 207 L CA 1.501 56.420 54.840 0.132 0.000 0.748 207 L CB -0.614 41.528 42.059 0.139 0.000 0.891 207 L HN 0.398 nan 8.230 nan 0.000 0.431 208 A N 0.124 122.978 122.820 0.056 0.000 1.883 208 A HA -0.231 4.089 4.320 0.000 0.000 0.217 208 A C 2.095 179.687 177.584 0.014 0.000 1.186 208 A CA 2.037 54.084 52.037 0.017 0.000 0.624 208 A CB -0.625 18.349 19.000 -0.044 0.000 0.822 208 A HN 0.460 nan 8.150 nan 0.000 0.444 209 N N -0.197 118.493 118.700 -0.018 0.000 2.120 209 N HA -0.172 4.569 4.740 0.000 0.000 0.188 209 N C 1.913 177.404 175.510 -0.031 0.000 1.024 209 N CA 1.637 54.662 53.050 -0.041 0.000 0.852 209 N CB -0.486 37.963 38.487 -0.063 0.000 1.003 209 N HN 0.672 nan 8.380 nan 0.000 0.424 210 Q N -0.220 119.566 119.800 -0.023 0.000 2.124 210 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 210 Q C 1.006 176.901 176.000 -0.176 0.000 0.977 210 Q CA 0.979 56.726 55.803 -0.094 0.000 0.850 210 Q CB -0.055 28.621 28.738 -0.105 0.000 0.901 210 Q HN 0.589 nan 8.270 nan 0.000 0.429 211 H N 0.063 119.114 119.070 -0.031 0.000 2.526 211 H HA 0.111 4.667 4.556 0.000 0.000 0.274 211 H C -0.027 175.285 175.328 -0.027 0.000 0.999 211 H CA 0.001 56.034 56.048 -0.025 0.000 1.157 211 H CB 0.422 30.170 29.762 -0.023 0.000 1.407 211 H HN 0.273 nan 8.280 nan 0.000 0.568 212 N N 1.046 119.769 118.700 0.038 0.000 2.727 212 N HA -0.176 4.564 4.740 0.000 0.000 0.249 212 N C -0.107 175.413 175.510 0.017 0.000 1.048 212 N CA 1.073 54.131 53.050 0.013 0.000 0.714 212 N CB -1.816 36.677 38.487 0.010 0.000 0.959 212 N HN 0.596 nan 8.380 nan 0.000 0.544 213 I N -3.822 116.744 120.570 -0.007 0.000 2.828 213 I HA 0.693 4.863 4.170 0.000 0.000 0.302 213 I C -2.632 173.391 176.117 -0.156 0.000 1.101 213 I CA -2.358 58.899 61.300 -0.070 0.000 1.031 213 I CB 2.913 40.881 38.000 -0.052 0.000 1.231 213 I HN -0.296 nan 8.210 nan 0.000 0.427 214 P HA 0.180 nan 4.420 nan 0.000 0.274 214 P C -1.018 176.142 177.300 -0.234 0.000 1.231 214 P CA -0.312 62.589 63.100 -0.332 0.000 0.790 214 P CB 1.430 32.759 31.700 -0.617 0.000 0.951 215 L N 3.742 124.862 121.223 -0.171 0.000 2.280 215 L HA 0.317 4.657 4.340 0.000 0.000 0.287 215 L C -0.883 175.944 176.870 -0.072 0.000 1.023 215 L CA -0.520 54.258 54.840 -0.103 0.000 0.819 215 L CB 0.889 42.898 42.059 -0.083 0.000 1.212 215 L HN 0.033 nan 8.230 nan 0.000 0.420 216 V N 6.995 126.900 119.914 -0.015 0.000 2.394 216 V HA 0.462 4.582 4.120 0.000 0.000 0.282 216 V C 0.164 176.340 176.094 0.136 0.000 1.031 216 V CA -0.348 61.990 62.300 0.064 0.000 0.881 216 V CB 1.326 33.232 31.823 0.138 0.000 0.982 216 V HN 0.595 nan 8.190 nan 0.000 0.451 217 I N 3.640 124.293 120.570 0.138 0.000 2.410 217 I HA 0.350 4.520 4.170 0.000 0.000 0.286 217 I C -0.581 175.662 176.117 0.209 0.000 1.009 217 I CA -0.482 60.911 61.300 0.155 0.000 1.111 217 I CB 1.821 39.884 38.000 0.106 0.000 1.262 217 I HN 0.483 nan 8.210 nan 0.000 0.443 218 D N 6.169 126.733 120.400 0.273 0.000 2.339 218 D HA 0.045 4.686 4.640 0.000 0.000 0.241 218 D C 0.101 176.505 176.300 0.174 0.000 1.183 218 D CA 0.351 54.538 54.000 0.311 0.000 0.859 218 D CB 0.706 41.720 40.800 0.356 0.000 1.067 218 D HN 0.500 nan 8.370 nan 0.000 0.484 219 N N 2.905 121.675 118.700 0.117 0.000 2.389 219 N HA 0.086 4.826 4.740 0.000 0.000 0.260 219 N C 0.938 176.431 175.510 -0.027 0.000 1.191 219 N CA -0.262 52.816 53.050 0.046 0.000 0.885 219 N CB 0.399 38.898 38.487 0.020 0.000 1.162 219 N HN 0.414 nan 8.380 nan 0.000 0.512 220 A N -0.156 122.653 122.820 -0.018 0.000 2.024 220 A HA -0.157 4.163 4.320 0.000 0.000 0.220 220 A C 0.877 178.221 177.584 -0.400 0.000 1.164 220 A CA 1.289 53.203 52.037 -0.205 0.000 0.643 220 A CB -0.349 18.487 19.000 -0.274 0.000 0.806 220 A HN 0.513 nan 8.150 nan 0.000 0.451 221 Y N -1.252 119.013 120.300 -0.058 0.000 2.481 221 Y HA 0.353 4.903 4.550 0.000 0.000 0.247 221 Y C 1.719 177.544 175.900 -0.125 0.000 1.151 221 Y CA -0.346 57.690 58.100 -0.107 0.000 1.238 221 Y CB 0.027 38.407 38.460 -0.134 0.000 1.179 221 Y HN 0.307 nan 8.280 nan 0.000 0.524 222 G N -0.050 108.749 108.800 -0.002 0.000 2.543 222 G HA2 0.422 4.382 3.960 0.000 0.000 0.267 222 G HA3 0.422 4.382 3.960 0.000 0.000 0.267 222 G C -0.665 174.181 174.900 -0.090 0.000 1.406 222 G CA -0.404 44.674 45.100 -0.037 0.000 1.048 222 G HN -0.154 nan 8.290 nan 0.000 0.548 223 V N 1.691 121.560 119.914 -0.074 0.000 2.686 223 V HA 0.244 4.364 4.120 0.000 0.000 0.295 223 V C -0.822 175.173 176.094 -0.165 0.000 1.057 223 V CA -0.904 61.343 62.300 -0.089 0.000 1.012 223 V CB 1.961 33.757 31.823 -0.045 0.000 1.006 223 V HN 0.670 nan 8.190 nan 0.000 0.477 224 P HA 0.072 nan 4.420 nan 0.000 0.240 224 P C -0.395 176.938 177.300 0.055 0.000 1.190 224 P CA 0.711 63.766 63.100 -0.075 0.000 0.781 224 P CB 0.113 31.794 31.700 -0.032 0.000 0.931 225 F N -2.638 117.295 119.950 -0.029 0.000 2.608 225 F HA 0.604 5.131 4.527 0.000 0.000 0.309 225 F C -2.575 173.212 175.800 -0.022 0.000 1.103 225 F CA -2.737 55.251 58.000 -0.020 0.000 0.954 225 F CB 0.519 39.508 39.000 -0.019 0.000 1.267 225 F HN -0.425 nan 8.300 nan 0.000 0.444 226 P HA 0.167 nan 4.420 nan 0.000 0.249 226 P C 0.905 178.261 177.300 0.094 0.000 1.229 226 P CA 1.160 64.351 63.100 0.151 0.000 0.788 226 P CB 0.487 32.245 31.700 0.097 0.000 1.072 227 G N 1.072 109.892 108.800 0.035 0.000 2.176 227 G HA2 -0.253 3.708 3.960 0.000 0.000 0.252 227 G HA3 -0.253 3.708 3.960 0.000 0.000 0.252 227 G C 0.190 175.092 174.900 0.004 0.000 1.024 227 G CA -0.163 44.949 45.100 0.021 0.000 0.755 227 G HN 0.384 nan 8.290 nan 0.000 0.507 228 I N 0.788 121.332 120.570 -0.044 0.000 2.204 228 I HA 0.459 4.629 4.170 0.000 0.000 0.291 228 I C 0.560 176.394 176.117 -0.473 0.000 1.153 228 I CA 0.036 61.231 61.300 -0.174 0.000 1.546 228 I CB 0.081 37.954 38.000 -0.212 0.000 1.490 228 I HN 0.272 nan 8.210 nan 0.000 0.697 229 I N 2.364 122.627 120.570 -0.511 0.000 2.607 229 I HA 0.295 4.466 4.170 0.000 0.000 0.290 229 I C -0.733 175.138 176.117 -0.410 0.000 1.129 229 I CA -0.479 60.496 61.300 -0.541 0.000 1.042 229 I CB 1.863 39.740 38.000 -0.204 0.000 1.242 229 I HN 0.123 nan 8.210 nan 0.000 0.421 230 F N 4.778 124.753 119.950 0.041 0.000 2.688 230 F HA 0.323 4.850 4.527 0.000 0.000 0.310 230 F C 0.830 176.624 175.800 -0.010 0.000 1.098 230 F CA -0.453 57.549 58.000 0.003 0.000 1.228 230 F CB -0.306 38.768 39.000 0.123 0.000 1.042 230 F HN 0.385 nan 8.300 nan 0.000 0.557 231 S N -1.478 114.281 115.700 0.097 0.000 2.709 231 S HA 0.439 4.910 4.470 0.000 0.000 0.302 231 S C -0.594 174.030 174.600 0.039 0.000 1.127 231 S CA -0.898 57.346 58.200 0.074 0.000 0.905 231 S CB 2.302 65.546 63.200 0.073 0.000 1.151 231 S HN 0.071 nan 8.310 nan 0.000 0.510 232 E N 0.393 120.617 120.200 0.041 0.000 2.392 232 E HA 0.457 4.808 4.350 0.000 0.000 0.264 232 E C -0.836 175.787 176.600 0.039 0.000 1.024 232 E CA -0.148 56.274 56.400 0.036 0.000 0.903 232 E CB 1.199 30.922 29.700 0.039 0.000 0.963 232 E HN 0.976 nan 8.360 nan 0.000 0.432 233 A N 5.463 128.307 122.820 0.039 0.000 2.512 233 A HA 0.233 4.553 4.320 0.000 0.000 0.290 233 A C -0.475 177.145 177.584 0.060 0.000 1.041 233 A CA -0.651 51.414 52.037 0.048 0.000 0.911 233 A CB 0.647 19.670 19.000 0.039 0.000 1.407 233 A HN 0.660 nan 8.150 nan 0.000 0.398 234 R N 3.187 123.730 120.500 0.071 0.000 2.401 234 R HA 0.444 4.784 4.340 0.000 0.000 0.299 234 R C -2.390 173.986 176.300 0.127 0.000 1.064 234 R CA -1.018 55.136 56.100 0.089 0.000 1.000 234 R CB 0.246 30.595 30.300 0.083 0.000 0.973 234 R HN 0.422 nan 8.270 nan 0.000 0.438 235 P HA 0.039 nan 4.420 nan 0.000 0.269 235 P C -1.367 176.130 177.300 0.329 0.000 1.215 235 P CA -0.332 62.945 63.100 0.295 0.000 0.780 235 P CB 0.591 32.511 31.700 0.367 0.000 0.898 236 L N 3.479 124.872 121.223 0.283 0.000 2.438 236 L HA 0.741 5.082 4.340 0.000 0.000 0.270 236 L C -2.090 174.701 176.870 -0.133 0.000 0.972 236 L CA -0.372 54.519 54.840 0.086 0.000 0.831 236 L CB 1.452 43.527 42.059 0.028 0.000 1.273 236 L HN 0.483 nan 8.230 nan 0.000 0.405 237 W N 6.049 126.991 121.300 -0.597 0.000 3.425 237 W HA 0.610 5.270 4.660 0.000 0.000 0.318 237 W C -1.435 174.775 176.519 -0.515 0.000 1.201 237 W CA -0.237 56.623 57.345 -0.808 0.000 1.212 237 W CB 1.644 30.120 29.460 -1.640 0.000 1.355 237 W HN 0.784 nan 8.180 nan 0.000 0.515 238 N N 3.059 120.929 118.700 -1.383 0.000 2.825 238 N HA 0.578 5.318 4.740 0.000 0.000 0.253 238 N C -2.776 171.697 175.510 -1.728 0.000 1.426 238 N CA -1.792 50.527 53.050 -1.219 0.000 0.851 238 N CB 2.100 40.248 38.487 -0.564 0.000 1.470 238 N HN 0.026 nan 8.380 nan 0.000 0.517 239 P HA -0.035 nan 4.420 nan 0.000 0.226 239 P C 0.087 177.123 177.300 -0.441 0.000 1.146 239 P CA 1.153 63.845 63.100 -0.680 0.000 0.773 239 P CB 0.087 31.612 31.700 -0.291 0.000 0.772 240 N N -0.997 117.440 118.700 -0.438 0.000 2.322 240 N HA 0.101 4.841 4.740 0.000 0.000 0.194 240 N C -0.027 175.301 175.510 -0.303 0.000 1.126 240 N CA 0.012 52.890 53.050 -0.287 0.000 0.845 240 N CB -0.203 38.154 38.487 -0.217 0.000 0.976 240 N HN 0.045 nan 8.380 nan 0.000 0.475 241 I N 0.983 121.284 120.570 -0.449 0.000 2.412 241 I HA 0.318 4.489 4.170 0.000 0.000 0.296 241 I C -0.367 175.692 176.117 -0.097 0.000 0.987 241 I CA -0.798 60.310 61.300 -0.319 0.000 1.180 241 I CB 1.896 39.640 38.000 -0.426 0.000 1.340 241 I HN -0.141 nan 8.210 nan 0.000 0.455 242 I N 6.619 127.185 120.570 -0.007 0.000 2.354 242 I HA 0.295 4.465 4.170 0.000 0.000 0.286 242 I C -0.702 175.473 176.117 0.097 0.000 1.007 242 I CA -0.562 60.787 61.300 0.080 0.000 1.167 242 I CB 1.253 39.260 38.000 0.010 0.000 1.320 242 I HN 0.224 nan 8.210 nan 0.000 0.458 243 L N 5.604 126.921 121.223 0.155 0.000 2.309 243 L HA 0.518 4.858 4.340 0.000 0.000 0.282 243 L C -0.123 176.777 176.870 0.050 0.000 1.036 243 L CA -0.132 54.778 54.840 0.117 0.000 0.806 243 L CB 1.620 43.766 42.059 0.145 0.000 1.220 243 L HN 0.719 nan 8.230 nan 0.000 0.429 247 L N 3.759 125.053 121.223 0.118 0.000 2.446 247 L HA 0.273 4.613 4.340 0.000 0.000 0.219 247 L C 2.396 179.281 176.870 0.025 0.000 1.116 247 L CA 2.271 57.157 54.840 0.077 0.000 0.844 247 L CB -0.587 41.476 42.059 0.007 0.000 0.970 247 L HN 0.868 nan 8.230 nan 0.000 0.457 248 S N -0.926 114.772 115.700 -0.004 0.000 2.382 248 S HA -0.162 4.308 4.470 0.000 0.000 0.228 248 S C 1.746 176.322 174.600 -0.040 0.000 1.027 248 S CA 0.845 59.026 58.200 -0.032 0.000 0.991 248 S CB -0.443 62.738 63.200 -0.033 0.000 0.823 248 S HN 0.345 nan 8.310 nan 0.000 0.469 249 K N 1.372 121.725 120.400 -0.078 0.000 2.525 249 K HA 0.291 4.611 4.320 0.000 0.000 0.192 249 K C 1.614 178.228 176.600 0.024 0.000 1.029 249 K CA 0.146 56.376 56.287 -0.094 0.000 1.029 249 K CB -0.620 31.686 32.500 -0.323 0.000 0.814 249 K HN 0.460 nan 8.250 nan 0.000 0.503 250 L N -0.030 121.239 121.223 0.077 0.000 2.551 250 L HA -0.019 4.321 4.340 0.000 0.000 0.228 250 L C 0.924 177.933 176.870 0.232 0.000 1.153 250 L CA 0.734 55.673 54.840 0.164 0.000 0.851 250 L CB -0.254 41.915 42.059 0.184 0.000 0.959 250 L HN 0.426 nan 8.230 nan 0.000 0.451 251 G N 0.071 108.949 108.800 0.130 0.000 2.141 251 G HA2 -0.199 3.762 3.960 0.000 0.000 0.164 251 G HA3 -0.199 3.762 3.960 0.000 0.000 0.164 251 G C 0.052 174.934 174.900 -0.030 0.000 1.009 251 G CA -0.526 44.649 45.100 0.125 0.000 0.677 251 G HN 0.201 nan 8.290 nan 0.000 0.508 252 L N 0.830 121.986 121.223 -0.112 0.000 2.960 252 L HA 0.285 4.626 4.340 0.000 0.000 0.274 252 L C -0.924 175.885 176.870 -0.101 0.000 1.327 252 L CA -1.517 53.198 54.840 -0.209 0.000 0.860 252 L CB 1.122 42.999 42.059 -0.304 0.000 1.239 252 L HN -0.009 nan 8.230 nan 0.000 0.551 253 P HA -0.098 nan 4.420 nan 0.000 0.226 253 P C 1.339 178.628 177.300 -0.018 0.000 1.153 253 P CA 0.946 64.030 63.100 -0.027 0.000 0.777 253 P CB 0.359 32.052 31.700 -0.011 0.000 0.794 254 G N 0.084 108.865 108.800 -0.031 0.000 2.813 254 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 254 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 254 G C 0.752 175.629 174.900 -0.038 0.000 1.150 254 G CA 0.226 45.311 45.100 -0.025 0.000 0.785 254 G HN 0.467 nan 8.290 nan 0.000 0.535 255 S N -0.281 115.385 115.700 -0.057 0.000 2.669 255 S HA 0.688 5.158 4.470 0.000 0.000 0.270 255 S C -0.025 174.560 174.600 -0.025 0.000 1.225 255 S CA -0.697 57.472 58.200 -0.051 0.000 0.991 255 S CB 1.840 64.995 63.200 -0.075 0.000 0.987 255 S HN -0.008 nan 8.310 nan 0.000 0.552 256 R N 0.608 121.100 120.500 -0.013 0.000 2.629 256 R HA 0.384 4.725 4.340 0.000 0.000 0.275 256 R C -1.662 174.646 176.300 0.013 0.000 1.719 256 R CA -0.309 55.794 56.100 0.004 0.000 1.472 256 R CB 0.286 30.591 30.300 0.008 0.000 1.237 256 R HN 0.712 nan 8.270 nan 0.000 0.589 257 C N 1.566 120.875 119.300 0.017 0.000 2.801 257 C HA 0.622 5.082 4.460 0.000 0.000 0.296 257 C C 0.490 175.510 174.990 0.050 0.000 1.054 257 C CA -0.407 58.627 59.018 0.027 0.000 1.442 257 C CB 0.170 27.917 27.740 0.012 0.000 1.860 257 C HN 0.846 nan 8.230 nan 0.000 0.459 258 G N 4.536 113.370 108.800 0.057 0.000 2.400 258 G HA2 0.712 4.672 3.960 0.000 0.000 0.301 258 G HA3 0.712 4.672 3.960 0.000 0.000 0.301 258 G C -0.899 174.040 174.900 0.064 0.000 1.154 258 G CA -0.316 44.823 45.100 0.065 0.000 0.852 258 G HN 0.734 nan 8.290 nan 0.000 0.511 259 I N 0.974 121.582 120.570 0.064 0.000 2.545 259 I HA 0.406 4.576 4.170 0.000 0.000 0.292 259 I C -0.605 175.528 176.117 0.027 0.000 1.040 259 I CA -0.608 60.727 61.300 0.059 0.000 1.068 259 I CB 2.412 40.474 38.000 0.104 0.000 1.251 259 I HN 0.202 nan 8.210 nan 0.000 0.424 260 I N 6.611 127.190 120.570 0.015 0.000 2.465 260 I HA 0.473 4.643 4.170 0.000 0.000 0.291 260 I C -0.742 175.381 176.117 0.011 0.000 1.014 260 I CA -0.501 60.800 61.300 0.000 0.000 1.093 260 I CB 2.071 40.064 38.000 -0.011 0.000 1.267 260 I HN 0.347 nan 8.210 nan 0.000 0.431 261 I N 5.788 126.370 120.570 0.021 0.000 2.389 261 I HA 0.789 4.959 4.170 0.000 0.000 0.288 261 I C -0.029 176.186 176.117 0.163 0.000 0.999 261 I CA -0.095 61.197 61.300 -0.013 0.000 1.129 261 I CB 1.682 39.582 38.000 -0.166 0.000 1.288 261 I HN 0.711 nan 8.210 nan 0.000 0.444 262 A N 4.489 127.439 122.820 0.217 0.000 2.564 262 A HA 0.579 4.900 4.320 0.000 0.000 0.291 262 A C -1.237 176.557 177.584 0.350 0.000 1.102 262 A CA -0.928 51.318 52.037 0.347 0.000 0.660 262 A CB 0.974 20.087 19.000 0.189 0.000 1.283 262 A HN 0.766 nan 8.150 nan 0.000 0.430 263 N N 0.002 118.865 118.700 0.270 0.000 2.416 263 N HA 0.162 4.902 4.740 0.000 0.000 0.246 263 N C 0.298 175.888 175.510 0.133 0.000 1.260 263 N CA 0.612 53.779 53.050 0.195 0.000 0.897 263 N CB 0.256 38.799 38.487 0.093 0.000 1.110 263 N HN 0.654 nan 8.380 nan 0.000 0.439 264 D N 0.349 120.811 120.400 0.104 0.000 2.221 264 D HA -0.228 4.412 4.640 0.000 0.000 0.204 264 D C 0.918 177.244 176.300 0.044 0.000 0.982 264 D CA 1.496 55.535 54.000 0.064 0.000 0.857 264 D CB -0.087 40.744 40.800 0.051 0.000 0.934 264 D HN 0.645 nan 8.370 nan 0.000 0.475 265 K N -0.313 120.115 120.400 0.047 0.000 2.057 265 K HA -0.049 4.271 4.320 0.000 0.000 0.206 265 K C 2.144 178.763 176.600 0.031 0.000 1.050 265 K CA 1.531 57.837 56.287 0.031 0.000 0.935 265 K CB -0.228 32.292 32.500 0.034 0.000 0.715 265 K HN 0.154 nan 8.250 nan 0.000 0.439 266 T N 1.873 116.469 114.554 0.070 0.000 2.777 266 T HA -0.064 4.286 4.350 0.000 0.000 0.266 266 T C 1.837 176.558 174.700 0.035 0.000 1.040 266 T CA 0.813 62.965 62.100 0.087 0.000 1.141 266 T CB -0.041 68.941 68.868 0.190 0.000 0.868 266 T HN 0.036 nan 8.240 nan 0.000 0.444 267 I N 1.835 122.428 120.570 0.039 0.000 2.226 267 I HA -0.140 4.031 4.170 0.000 0.000 0.245 267 I C 2.617 178.717 176.117 -0.028 0.000 1.100 267 I CA 1.502 62.806 61.300 0.007 0.000 1.374 267 I CB -1.784 36.227 38.000 0.019 0.000 1.057 267 I HN 0.263 nan 8.210 nan 0.000 0.413 268 T N 1.405 115.947 114.554 -0.020 0.000 2.684 268 T HA -0.150 4.201 4.350 0.000 0.000 0.267 268 T C 2.056 176.719 174.700 -0.063 0.000 1.036 268 T CA 1.686 63.764 62.100 -0.036 0.000 1.148 268 T CB -0.329 68.525 68.868 -0.022 0.000 0.863 268 T HN 0.464 nan 8.240 nan 0.000 0.436 269 A N 1.020 123.799 122.820 -0.069 0.000 1.902 269 A HA -0.026 4.294 4.320 0.000 0.000 0.217 269 A C 2.278 179.778 177.584 -0.140 0.000 1.181 269 A CA 1.252 53.227 52.037 -0.103 0.000 0.623 269 A CB -0.776 18.147 19.000 -0.128 0.000 0.818 269 A HN 0.547 nan 8.150 nan 0.000 0.443 270 I N -0.351 120.132 120.570 -0.145 0.000 2.394 270 I HA -0.246 3.925 4.170 0.000 0.000 0.251 270 I C 2.932 178.874 176.117 -0.291 0.000 1.136 270 I CA 0.767 61.923 61.300 -0.241 0.000 1.425 270 I CB -0.344 37.552 38.000 -0.174 0.000 1.079 270 I HN 0.368 nan 8.210 nan 0.000 0.425 271 A N 0.962 123.678 122.820 -0.173 0.000 1.865 271 A HA -0.177 4.144 4.320 0.000 0.000 0.217 271 A C 1.351 178.848 177.584 -0.145 0.000 1.191 271 A CA 1.441 53.394 52.037 -0.140 0.000 0.623 271 A CB -0.835 18.115 19.000 -0.083 0.000 0.826 271 A HN 0.406 nan 8.150 nan 0.000 0.444 275 G N 0.690 109.455 108.800 -0.058 0.000 2.422 275 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 275 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 275 G C 1.427 176.334 174.900 0.012 0.000 1.146 275 G CA 1.710 46.798 45.100 -0.020 0.000 0.769 275 G HN 0.600 nan 8.290 nan 0.000 0.547 276 I N 0.702 121.288 120.570 0.026 0.000 2.364 276 I HA 0.016 4.186 4.170 0.000 0.000 0.241 276 I C 3.177 179.345 176.117 0.085 0.000 1.082 276 I CA 0.943 62.273 61.300 0.051 0.000 1.401 276 I CB -0.334 37.698 38.000 0.054 0.000 1.126 276 I HN 0.168 nan 8.210 nan 0.000 0.429 277 I N 0.479 121.139 120.570 0.150 0.000 2.676 277 I HA 0.179 4.349 4.170 0.000 0.000 0.259 277 I C 1.532 177.729 176.117 0.133 0.000 1.194 277 I CA 1.062 62.465 61.300 0.170 0.000 1.473 277 I CB -1.662 36.510 38.000 0.287 0.000 1.096 277 I HN 0.539 nan 8.210 nan 0.000 0.443 278 S N -0.915 114.867 115.700 0.137 0.000 3.667 278 S HA 0.313 4.783 4.470 0.000 0.000 0.405 278 S C 0.376 175.039 174.600 0.104 0.000 0.913 278 S CA 1.031 59.288 58.200 0.095 0.000 1.288 278 S CB -2.453 60.780 63.200 0.054 0.000 0.905 278 S HN 2.504 nan 8.310 nan 0.000 0.550 279 L N -0.363 120.966 121.223 0.176 0.000 3.030 279 L HA 0.920 5.260 4.340 0.000 0.000 0.252 279 L C 0.821 177.780 176.870 0.147 0.000 1.316 279 L CA 0.361 55.288 54.840 0.145 0.000 0.975 279 L CB -0.450 41.692 42.059 0.138 0.000 1.357 279 L HN 2.047 nan 8.230 nan 0.000 0.534 280 A N 0.918 123.794 122.820 0.093 0.000 2.287 280 A HA 0.857 5.177 4.320 0.000 0.000 0.273 280 A C -2.213 175.400 177.584 0.047 0.000 1.091 280 A CA -1.299 50.776 52.037 0.063 0.000 0.817 280 A CB 0.144 19.165 19.000 0.036 0.000 1.069 280 A HN 0.465 nan 8.150 nan 0.000 0.492 281 P HA 0.303 nan 4.420 nan 0.000 0.279 281 P C 0.370 177.679 177.300 0.014 0.000 1.252 281 P CA 0.076 63.191 63.100 0.025 0.000 0.811 281 P CB 0.823 32.536 31.700 0.022 0.000 1.035 282 G N 0.693 109.497 108.800 0.007 0.000 2.683 282 G HA2 0.415 4.375 3.960 0.000 0.000 0.260 282 G HA3 0.415 4.375 3.960 0.000 0.000 0.260 282 G C 0.439 175.337 174.900 -0.004 0.000 1.238 282 G CA -0.243 44.857 45.100 0.000 0.000 0.934 282 G HN 0.605 nan 8.290 nan 0.000 0.534 286 P HA 0.138 nan 4.420 nan 0.000 0.216 286 P C 1.340 178.626 177.300 -0.024 0.000 1.150 286 P CA 1.829 64.916 63.100 -0.022 0.000 0.843 286 P CB -0.074 31.619 31.700 -0.012 0.000 0.787 294 K N 2.260 122.655 120.400 -0.007 0.000 2.103 294 K HA -0.057 4.263 4.320 0.000 0.000 0.207 294 K C 1.722 178.326 176.600 0.007 0.000 1.048 294 K CA 1.703 57.989 56.287 -0.001 0.000 0.930 294 K CB 0.056 32.556 32.500 0.001 0.000 0.716 294 K HN 0.244 nan 8.250 nan 0.000 0.444 295 R N 0.480 120.993 120.500 0.020 0.000 2.313 295 R HA 0.093 4.433 4.340 0.000 0.000 0.199 295 R C -0.113 176.202 176.300 0.024 0.000 0.958 295 R CA 0.219 56.338 56.100 0.032 0.000 1.047 295 R CB -0.077 30.262 30.300 0.065 0.000 0.955 295 R HN 0.287 nan 8.270 nan 0.000 0.481 296 N N 1.443 120.147 118.700 0.007 0.000 2.740 296 N HA -0.182 4.558 4.740 0.000 0.000 0.248 296 N C -0.651 174.851 175.510 -0.014 0.000 1.062 296 N CA 1.073 54.119 53.050 -0.007 0.000 0.704 296 N CB -0.748 37.736 38.487 -0.005 0.000 0.968 296 N HN 0.360 nan 8.380 nan 0.000 0.547 297 D N -0.326 120.064 120.400 -0.017 0.000 2.423 297 D HA 0.103 4.743 4.640 0.000 0.000 0.212 297 D C 1.911 178.136 176.300 -0.124 0.000 1.060 297 D CA -0.260 53.698 54.000 -0.069 0.000 0.872 297 D CB 0.192 40.969 40.800 -0.038 0.000 1.012 297 D HN 0.206 nan 8.370 nan 0.000 0.503 298 L N 0.630 121.800 121.223 -0.089 0.000 1.994 298 L HA -0.112 4.229 4.340 0.000 0.000 0.208 298 L C 1.817 178.659 176.870 -0.048 0.000 1.071 298 L CA 1.523 56.299 54.840 -0.107 0.000 0.745 298 L CB -0.534 41.428 42.059 -0.162 0.000 0.892 298 L HN -0.083 nan 8.230 nan 0.000 0.431 299 L N -0.374 120.839 121.223 -0.016 0.000 2.056 299 L HA -0.118 4.222 4.340 0.000 0.000 0.207 299 L C 2.733 179.596 176.870 -0.012 0.000 1.078 299 L CA 1.754 56.602 54.840 0.013 0.000 0.749 299 L CB -1.064 40.999 42.059 0.007 0.000 0.901 299 L HN 0.325 nan 8.230 nan 0.000 0.433 300 R N -0.226 120.251 120.500 -0.039 0.000 2.083 300 R HA -0.171 4.169 4.340 0.000 0.000 0.237 300 R C 2.265 178.526 176.300 -0.065 0.000 1.137 300 R CA 1.549 57.621 56.100 -0.047 0.000 0.951 300 R CB -0.300 29.966 30.300 -0.057 0.000 0.851 300 R HN 0.302 nan 8.270 nan 0.000 0.434 301 L N 0.069 121.220 121.223 -0.120 0.000 2.056 301 L HA -0.117 4.223 4.340 0.000 0.000 0.207 301 L C 2.538 179.374 176.870 -0.057 0.000 1.078 301 L CA 1.200 55.945 54.840 -0.159 0.000 0.749 301 L CB -0.304 41.557 42.059 -0.330 0.000 0.901 301 L HN 0.224 nan 8.230 nan 0.000 0.433 302 S N -0.279 115.415 115.700 -0.011 0.000 2.359 302 S HA -0.242 4.228 4.470 0.000 0.000 0.224 302 S C 1.897 176.537 174.600 0.068 0.000 1.035 302 S CA 1.762 59.997 58.200 0.058 0.000 1.018 302 S CB -0.171 63.084 63.200 0.092 0.000 0.876 302 S HN 0.379 nan 8.310 nan 0.000 0.448 303 E N 0.767 120.992 120.200 0.040 0.000 2.158 303 E HA -0.066 4.284 4.350 0.000 0.000 0.191 303 E C 2.053 178.683 176.600 0.051 0.000 0.982 303 E CA 1.548 57.975 56.400 0.045 0.000 0.823 303 E CB -0.163 29.551 29.700 0.022 0.000 0.766 303 E HN 0.612 nan 8.360 nan 0.000 0.468 304 T N -3.336 111.235 114.554 0.030 0.000 3.022 304 T HA 0.192 4.542 4.350 0.000 0.000 0.250 304 T C 1.412 176.136 174.700 0.041 0.000 1.060 304 T CA 0.486 62.604 62.100 0.030 0.000 1.013 304 T CB 0.461 69.332 68.868 0.005 0.000 0.982 304 T HN -0.005 nan 8.240 nan 0.000 0.508 305 V N 0.057 119.995 119.914 0.039 0.000 3.029 305 V HA 0.360 4.480 4.120 0.000 0.000 0.230 305 V C 2.330 178.491 176.094 0.111 0.000 1.254 305 V CA 0.045 62.370 62.300 0.042 0.000 1.276 305 V CB -0.157 31.639 31.823 -0.045 0.000 1.080 305 V HN 0.291 nan 8.190 nan 0.000 0.495 306 I N 0.571 121.213 120.570 0.121 0.000 2.133 306 I HA -0.218 3.952 4.170 0.000 0.000 0.238 306 I C 2.548 178.929 176.117 0.439 0.000 1.074 306 I CA 1.932 63.383 61.300 0.252 0.000 1.342 306 I CB -0.378 37.763 38.000 0.236 0.000 1.053 306 I HN 0.249 nan 8.210 nan 0.000 0.404 307 K N 0.964 121.571 120.400 0.345 0.000 2.020 307 K HA -0.194 4.127 4.320 0.000 0.000 0.212 307 K C -0.592 176.286 176.600 0.462 0.000 1.050 307 K CA 2.017 58.555 56.287 0.418 0.000 0.929 307 K CB -0.961 31.694 32.500 0.257 0.000 0.714 307 K HN 0.185 nan 8.250 nan 0.000 0.443 308 P HA -0.128 nan 4.420 nan 0.000 0.218 308 P C 1.142 178.599 177.300 0.261 0.000 1.149 308 P CA 0.929 64.186 63.100 0.262 0.000 0.817 308 P CB -0.133 31.669 31.700 0.170 0.000 0.785 309 F N -0.364 119.660 119.950 0.123 0.000 2.069 309 F HA -0.242 4.285 4.527 0.000 0.000 0.298 309 F C 2.108 177.925 175.800 0.028 0.000 1.113 309 F CA 1.688 59.692 58.000 0.007 0.000 1.214 309 F CB -0.929 37.995 39.000 -0.125 0.000 0.978 309 F HN -0.189 nan 8.300 nan 0.000 0.474 310 Y N -1.528 119.051 120.300 0.465 0.000 2.242 310 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 310 Y C 2.310 178.278 175.900 0.113 0.000 1.137 310 Y CA 1.846 60.215 58.100 0.448 0.000 1.181 310 Y CB -1.183 37.697 38.460 0.700 0.000 0.989 310 Y HN 0.246 nan 8.280 nan 0.000 0.527 311 Y N 1.016 121.301 120.300 -0.025 0.000 2.181 311 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 311 Y C 2.602 178.272 175.900 -0.384 0.000 1.146 311 Y CA 2.023 59.768 58.100 -0.592 0.000 1.164 311 Y CB -0.549 37.681 38.460 -0.383 0.000 0.982 311 Y HN 0.173 nan 8.280 nan 0.000 0.515 312 Q N -0.256 119.381 119.800 -0.271 0.000 2.079 312 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 312 Q C 2.239 178.012 176.000 -0.378 0.000 0.974 312 Q CA 1.247 56.841 55.803 -0.349 0.000 0.840 312 Q CB -0.010 28.587 28.738 -0.234 0.000 0.898 312 Q HN 0.340 nan 8.270 nan 0.000 0.430 313 R N -0.014 120.271 120.500 -0.357 0.000 2.081 313 R HA -0.094 4.246 4.340 0.000 0.000 0.235 313 R C 2.293 178.420 176.300 -0.288 0.000 1.131 313 R CA 0.979 56.925 56.100 -0.256 0.000 0.960 313 R CB -1.217 29.000 30.300 -0.138 0.000 0.856 313 R HN 0.239 nan 8.270 nan 0.000 0.436 314 V N 1.555 121.145 119.914 -0.540 0.000 2.343 314 V HA -0.252 3.868 4.120 0.000 0.000 0.247 314 V C 2.197 177.961 176.094 -0.551 0.000 1.051 314 V CA 1.730 63.487 62.300 -0.904 0.000 1.036 314 V CB -0.178 30.962 31.823 -1.138 0.000 0.654 314 V HN 0.363 nan 8.190 nan 0.000 0.451 315 Q N -0.791 118.678 119.800 -0.553 0.000 2.084 315 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 315 Q C 2.277 178.111 176.000 -0.277 0.000 0.978 315 Q CA 2.097 57.640 55.803 -0.434 0.000 0.844 315 Q CB -0.201 28.214 28.738 -0.540 0.000 0.898 315 Q HN 0.762 nan 8.270 nan 0.000 0.426 316 Q N 0.105 119.752 119.800 -0.255 0.000 2.084 316 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 316 Q C 1.697 177.634 176.000 -0.105 0.000 0.978 316 Q CA 1.776 57.484 55.803 -0.159 0.000 0.844 316 Q CB 0.100 28.748 28.738 -0.150 0.000 0.898 316 Q HN 0.282 nan 8.270 nan 0.000 0.426 317 T N 1.131 115.616 114.554 -0.115 0.000 2.777 317 T HA -0.069 4.281 4.350 0.000 0.000 0.266 317 T C 1.795 176.473 174.700 -0.036 0.000 1.040 317 T CA 1.206 63.280 62.100 -0.044 0.000 1.141 317 T CB -0.135 68.728 68.868 -0.009 0.000 0.868 317 T HN 0.276 nan 8.240 nan 0.000 0.444 318 I N 1.404 121.918 120.570 -0.093 0.000 2.226 318 I HA -0.192 3.979 4.170 0.000 0.000 0.245 318 I C 2.908 179.007 176.117 -0.030 0.000 1.100 318 I CA 1.084 62.350 61.300 -0.058 0.000 1.374 318 I CB -0.452 37.490 38.000 -0.097 0.000 1.057 318 I HN 0.197 nan 8.210 nan 0.000 0.413 319 A N 0.976 123.764 122.820 -0.053 0.000 1.933 319 A HA -0.175 4.145 4.320 0.000 0.000 0.218 319 A C 2.282 179.871 177.584 0.009 0.000 1.175 319 A CA 1.457 53.473 52.037 -0.035 0.000 0.628 319 A CB -0.758 18.207 19.000 -0.057 0.000 0.814 319 A HN 0.381 nan 8.150 nan 0.000 0.444 320 I N -0.384 120.207 120.570 0.035 0.000 2.142 320 I HA -0.269 3.901 4.170 0.000 0.000 0.240 320 I C 2.327 178.560 176.117 0.193 0.000 1.078 320 I CA 1.411 62.780 61.300 0.115 0.000 1.343 320 I CB -0.368 37.694 38.000 0.104 0.000 1.046 320 I HN 0.304 nan 8.210 nan 0.000 0.405 321 I N 0.316 120.966 120.570 0.133 0.000 2.151 321 I HA -0.306 3.865 4.170 0.000 0.000 0.243 321 I C 2.573 178.781 176.117 0.151 0.000 1.080 321 I CA 1.304 62.696 61.300 0.154 0.000 1.339 321 I CB -0.450 37.613 38.000 0.105 0.000 1.039 321 I HN 0.205 nan 8.210 nan 0.000 0.409 322 R N 0.704 121.251 120.500 0.078 0.000 2.237 322 R HA -0.058 4.282 4.340 0.000 0.000 0.219 322 R C 2.151 178.451 176.300 0.001 0.000 1.080 322 R CA 0.754 56.876 56.100 0.035 0.000 0.995 322 R CB -0.502 29.800 30.300 0.003 0.000 0.875 322 R HN 0.462 nan 8.270 nan 0.000 0.462 323 R N -0.772 119.720 120.500 -0.014 0.000 2.189 323 R HA -0.092 4.248 4.340 0.000 0.000 0.223 323 R C 1.075 177.186 176.300 -0.315 0.000 1.092 323 R CA 1.182 57.174 56.100 -0.181 0.000 0.989 323 R CB 0.054 30.197 30.300 -0.263 0.000 0.876 323 R HN 0.291 nan 8.270 nan 0.000 0.457 324 Y N -0.956 119.344 120.300 -0.001 0.000 2.535 324 Y HA 0.285 4.835 4.550 0.000 0.000 0.266 324 Y C 0.431 176.332 175.900 0.001 0.000 1.088 324 Y CA 0.047 58.148 58.100 0.002 0.000 1.285 324 Y CB 0.902 39.370 38.460 0.013 0.000 1.166 324 Y HN -0.178 nan 8.280 nan 0.000 0.525 325 L N 0.463 121.776 121.223 0.151 0.000 2.439 325 L HA 0.389 4.730 4.340 0.000 0.000 0.270 325 L C -0.117 176.781 176.870 0.046 0.000 0.972 325 L CA -0.779 54.119 54.840 0.097 0.000 0.836 325 L CB 1.982 44.129 42.059 0.147 0.000 1.255 325 L HN -0.049 nan 8.230 nan 0.000 0.404 326 S N 0.862 116.562 115.700 -0.001 0.000 2.686 326 S HA 0.192 4.662 4.470 0.000 0.000 0.270 326 S C 1.077 175.657 174.600 -0.033 0.000 1.194 326 S CA -0.346 57.839 58.200 -0.026 0.000 0.990 326 S CB 1.034 64.200 63.200 -0.056 0.000 1.029 326 S HN 0.738 nan 8.310 nan 0.000 0.560 327 E N 0.547 120.719 120.200 -0.047 0.000 2.267 327 E HA -0.237 4.113 4.350 0.000 0.000 0.197 327 E C 1.171 177.700 176.600 -0.118 0.000 0.998 327 E CA 1.444 57.804 56.400 -0.068 0.000 0.830 327 E CB -0.614 29.049 29.700 -0.061 0.000 0.751 327 E HN 0.852 nan 8.360 nan 0.000 0.491 328 E N 0.017 120.137 120.200 -0.133 0.000 2.347 328 E HA -0.031 4.319 4.350 0.000 0.000 0.196 328 E C 1.848 178.308 176.600 -0.233 0.000 1.008 328 E CA 0.403 56.684 56.400 -0.199 0.000 0.852 328 E CB 0.177 29.742 29.700 -0.226 0.000 0.783 328 E HN 0.175 nan 8.360 nan 0.000 0.505 329 R N -0.786 119.633 120.500 -0.136 0.000 2.342 329 R HA 0.189 4.529 4.340 0.000 0.000 0.204 329 R C 0.279 176.670 176.300 0.153 0.000 0.882 329 R CA 0.170 56.254 56.100 -0.027 0.000 1.041 329 R CB 0.734 31.014 30.300 -0.034 0.000 1.188 329 R HN 0.018 nan 8.270 nan 0.000 0.598 330 C N 2.019 121.363 119.300 0.074 0.000 2.620 330 C HA 0.517 4.978 4.460 0.000 0.000 0.356 330 C C -0.883 174.099 174.990 -0.013 0.000 1.082 330 C CA -0.781 58.292 59.018 0.091 0.000 1.293 330 C CB -0.218 27.650 27.740 0.214 0.000 1.836 330 C HN 0.239 nan 8.230 nan 0.000 0.453 331 L N 6.275 127.448 121.223 -0.083 0.000 2.307 331 L HA 0.623 4.963 4.340 0.000 0.000 0.282 331 L C -0.160 176.893 176.870 0.305 0.000 1.051 331 L CA -0.400 54.476 54.840 0.060 0.000 0.804 331 L CB 1.359 43.357 42.059 -0.103 0.000 1.197 331 L HN 0.542 nan 8.230 nan 0.000 0.431 332 I N 2.187 122.954 120.570 0.329 0.000 2.406 332 I HA 0.243 4.414 4.170 0.000 0.000 0.290 332 I C 0.157 176.325 176.117 0.086 0.000 0.999 332 I CA -0.710 60.730 61.300 0.234 0.000 1.124 332 I CB 1.387 39.451 38.000 0.107 0.000 1.289 332 I HN 0.558 nan 8.210 nan 0.000 0.441 333 H N 6.950 125.888 119.070 -0.220 0.000 2.928 333 H HA 0.030 4.586 4.556 0.000 0.000 0.338 333 H C -0.006 175.136 175.328 -0.309 0.000 1.047 333 H CA 0.322 55.912 56.048 -0.764 0.000 1.435 333 H CB 0.860 30.270 29.762 -0.586 0.000 1.428 333 H HN 0.524 nan 8.280 nan 0.000 0.590 334 K N 6.607 126.742 120.400 -0.442 0.000 2.466 334 K HA -0.001 4.319 4.320 0.000 0.000 0.278 334 K C -2.263 174.406 176.600 0.115 0.000 1.048 334 K CA -1.026 55.195 56.287 -0.110 0.000 1.088 334 K CB 0.296 32.705 32.500 -0.153 0.000 0.884 334 K HN 0.424 nan 8.250 nan 0.000 0.478 335 P HA 0.111 nan 4.420 nan 0.000 0.256 335 P C -0.926 176.551 177.300 0.294 0.000 1.689 335 P CA -0.014 63.196 63.100 0.183 0.000 1.124 335 P CB 0.667 32.428 31.700 0.102 0.000 1.766 336 E N 1.404 121.725 120.200 0.202 0.000 2.474 336 E HA 0.253 4.603 4.350 0.000 0.000 0.194 336 E C 1.031 177.617 176.600 -0.023 0.000 1.041 336 E CA -0.013 56.483 56.400 0.160 0.000 0.874 336 E CB 0.394 30.144 29.700 0.084 0.000 0.914 336 E HN 0.560 nan 8.360 nan 0.000 0.498 337 G N -0.063 108.662 108.800 -0.125 0.000 2.320 337 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 337 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 337 G C -1.018 173.704 174.900 -0.297 0.000 1.306 337 G CA -0.343 44.455 45.100 -0.505 0.000 0.836 337 G HN 0.306 nan 8.290 nan 0.000 0.517 338 A N -1.459 121.096 122.820 -0.441 0.000 6.366 338 A HA 0.052 4.372 4.320 0.000 0.000 0.248 338 A C 1.032 178.371 177.584 -0.408 0.000 2.181 338 A CA 1.755 53.364 52.037 -0.712 0.000 0.702 338 A CB -1.525 16.907 19.000 -0.947 0.000 1.003 338 A HN 2.452 nan 8.150 nan 0.000 0.367 339 I N -3.847 116.252 120.570 -0.784 0.000 3.936 339 I HA 0.657 4.827 4.170 0.000 0.000 0.330 339 I C -0.210 175.236 176.117 -1.119 0.000 1.509 339 I CA -0.304 60.395 61.300 -1.002 0.000 1.126 339 I CB -0.024 37.393 38.000 -0.972 0.000 1.115 339 I HN 0.400 nan 8.210 nan 0.000 0.424 340 F N 1.311 121.242 119.950 -0.031 0.000 2.579 340 F HA 0.702 5.229 4.527 0.000 0.000 0.324 340 F C -0.333 175.642 175.800 0.292 0.000 1.058 340 F CA -1.023 57.035 58.000 0.098 0.000 0.944 340 F CB 1.747 40.716 39.000 -0.051 0.000 1.245 340 F HN -0.205 nan 8.300 nan 0.000 0.477 341 L N 1.552 123.052 121.223 0.461 0.000 2.341 341 L HA 0.335 4.675 4.340 0.000 0.000 0.278 341 L C -1.200 175.859 176.870 0.315 0.000 1.005 341 L CA -0.561 54.472 54.840 0.322 0.000 0.818 341 L CB 1.959 44.159 42.059 0.236 0.000 1.259 341 L HN 0.642 nan 8.230 nan 0.000 0.418 342 W N 6.238 127.564 121.300 0.042 0.000 2.329 342 W HA 0.510 5.170 4.660 0.000 0.000 0.312 342 W C -1.818 174.744 176.519 0.072 0.000 1.054 342 W CA -0.694 56.653 57.345 0.003 0.000 1.245 342 W CB 1.259 30.685 29.460 -0.057 0.000 1.255 342 W HN 0.356 nan 8.180 nan 0.000 0.436 343 L N 6.936 127.980 121.223 -0.299 0.000 2.296 343 L HA 0.306 4.646 4.340 0.000 0.000 0.286 343 L C -0.641 175.800 176.870 -0.716 0.000 1.023 343 L CA -0.664 53.917 54.840 -0.430 0.000 0.812 343 L CB 1.140 42.870 42.059 -0.549 0.000 1.223 343 L HN 0.398 nan 8.230 nan 0.000 0.421 344 W N 5.399 126.335 121.300 -0.606 0.000 2.296 344 W HA 0.436 5.096 4.660 0.000 0.000 0.316 344 W C -1.301 174.924 176.519 -0.489 0.000 1.022 344 W CA -1.793 55.206 57.345 -0.577 0.000 1.324 344 W CB 0.739 29.953 29.460 -0.411 0.000 1.227 344 W HN 0.192 nan 8.180 nan 0.000 0.409 345 F N 5.789 125.761 119.950 0.036 0.000 2.567 345 F HA 0.199 4.726 4.527 0.000 0.000 0.352 345 F C 1.114 176.834 175.800 -0.134 0.000 1.229 345 F CA -0.650 57.328 58.000 -0.036 0.000 1.228 345 F CB -0.129 38.894 39.000 0.038 0.000 1.568 345 F HN 0.173 nan 8.300 nan 0.000 0.634 346 K N 3.202 123.358 120.400 -0.407 0.000 2.472 346 K HA -0.049 4.271 4.320 0.000 0.000 0.280 346 K C 0.320 176.920 176.600 -0.000 0.000 1.028 346 K CA 0.399 56.324 56.287 -0.603 0.000 1.045 346 K CB 0.186 32.049 32.500 -1.062 0.000 0.902 346 K HN 0.586 nan 8.250 nan 0.000 0.478 347 D N 1.517 121.977 120.400 0.099 0.000 3.012 347 D HA -0.234 4.406 4.640 0.000 0.000 0.222 347 D C -0.107 176.181 176.300 -0.020 0.000 1.167 347 D CA 0.652 54.727 54.000 0.125 0.000 0.854 347 D CB -1.190 39.730 40.800 0.200 0.000 1.107 347 D HN 0.405 nan 8.370 nan 0.000 0.421 348 L N 1.801 123.009 121.223 -0.025 0.000 2.615 348 L HA 0.034 4.374 4.340 0.000 0.000 0.284 348 L C -0.946 175.647 176.870 -0.461 0.000 1.237 348 L CA 0.185 54.829 54.840 -0.328 0.000 0.905 348 L CB 0.381 42.391 42.059 -0.082 0.000 1.149 348 L HN -0.161 nan 8.230 nan 0.000 0.499 349 P HA 0.098 nan 4.420 nan 0.000 0.255 349 P C -0.389 176.727 177.300 -0.306 0.000 1.301 349 P CA 0.417 63.230 63.100 -0.479 0.000 0.817 349 P CB -0.378 30.988 31.700 -0.557 0.000 1.259 350 I N -4.100 116.307 120.570 -0.273 0.000 3.074 350 I HA 0.605 4.775 4.170 0.000 0.000 0.310 350 I C -0.208 175.832 176.117 -0.128 0.000 1.153 350 I CA -1.267 59.926 61.300 -0.179 0.000 0.993 350 I CB 2.190 40.094 38.000 -0.159 0.000 1.237 350 I HN -0.313 nan 8.210 nan 0.000 0.443 351 T N -1.164 113.334 114.554 -0.094 0.000 2.849 351 T HA 0.233 4.583 4.350 0.000 0.000 0.284 351 T C 1.135 175.839 174.700 0.006 0.000 1.004 351 T CA 0.182 62.257 62.100 -0.041 0.000 1.021 351 T CB 1.134 69.959 68.868 -0.072 0.000 1.013 351 T HN 0.882 nan 8.240 nan 0.000 0.527 352 T N -1.540 113.048 114.554 0.057 0.000 3.085 352 T HA 0.038 4.388 4.350 0.000 0.000 0.263 352 T C 1.359 176.128 174.700 0.116 0.000 1.127 352 T CA 0.493 62.649 62.100 0.092 0.000 1.103 352 T CB -0.366 68.577 68.868 0.126 0.000 0.921 352 T HN 0.672 nan 8.240 nan 0.000 0.510 353 E N 1.093 121.343 120.200 0.083 0.000 2.077 353 E HA 0.040 4.390 4.350 0.000 0.000 0.193 353 E C 1.874 178.561 176.600 0.145 0.000 0.989 353 E CA 0.654 57.115 56.400 0.101 0.000 0.800 353 E CB -0.468 29.268 29.700 0.060 0.000 0.746 353 E HN 0.349 nan 8.360 nan 0.000 0.452 354 L N 0.181 121.448 121.223 0.074 0.000 2.027 354 L HA -0.049 4.291 4.340 0.000 0.000 0.206 354 L C 2.025 178.929 176.870 0.057 0.000 1.074 354 L CA 1.289 56.161 54.840 0.053 0.000 0.745 354 L CB -0.652 41.403 42.059 -0.006 0.000 0.898 354 L HN 0.185 nan 8.230 nan 0.000 0.433 355 L N -1.082 120.162 121.223 0.036 0.000 2.043 355 L HA -0.283 4.057 4.340 0.000 0.000 0.212 355 L C 2.447 179.355 176.870 0.063 0.000 1.075 355 L CA 2.146 56.989 54.840 0.005 0.000 0.752 355 L CB -1.065 40.969 42.059 -0.042 0.000 0.891 355 L HN 0.520 nan 8.230 nan 0.000 0.432 356 Y N -0.341 119.976 120.300 0.027 0.000 2.151 356 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 356 Y C 2.503 178.432 175.900 0.049 0.000 1.166 356 Y CA 2.126 60.263 58.100 0.061 0.000 1.163 356 Y CB -0.178 38.348 38.460 0.109 0.000 0.974 356 Y HN 0.318 nan 8.280 nan 0.000 0.511 357 Q N 0.472 120.361 119.800 0.149 0.000 2.084 357 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 357 Q C 2.343 178.307 176.000 -0.059 0.000 0.978 357 Q CA 1.834 57.661 55.803 0.040 0.000 0.844 357 Q CB -0.402 28.404 28.738 0.114 0.000 0.898 357 Q HN 0.589 nan 8.270 nan 0.000 0.426 358 R N 0.105 120.581 120.500 -0.040 0.000 2.075 358 R HA -0.020 4.320 4.340 0.000 0.000 0.232 358 R C 2.518 178.768 176.300 -0.084 0.000 1.126 358 R CA 0.790 56.857 56.100 -0.055 0.000 0.963 358 R CB -0.293 29.978 30.300 -0.047 0.000 0.858 358 R HN 0.198 nan 8.270 nan 0.000 0.435 359 L N 0.742 121.898 121.223 -0.112 0.000 2.027 359 L HA -0.177 4.164 4.340 0.000 0.000 0.206 359 L C 2.642 179.416 176.870 -0.161 0.000 1.074 359 L CA 1.384 56.149 54.840 -0.124 0.000 0.745 359 L CB -0.437 41.552 42.059 -0.117 0.000 0.898 359 L HN 0.147 nan 8.230 nan 0.000 0.433 360 K N 0.553 120.789 120.400 -0.274 0.000 2.063 360 K HA -0.215 4.105 4.320 0.000 0.000 0.208 360 K C 2.074 178.596 176.600 -0.130 0.000 1.048 360 K CA 1.503 57.632 56.287 -0.264 0.000 0.928 360 K CB -0.143 32.112 32.500 -0.408 0.000 0.713 360 K HN 0.273 nan 8.250 nan 0.000 0.442 361 A N 1.087 123.847 122.820 -0.101 0.000 2.070 361 A HA -0.116 4.205 4.320 0.000 0.000 0.220 361 A C 1.645 179.201 177.584 -0.047 0.000 1.159 361 A CA 1.232 53.236 52.037 -0.056 0.000 0.656 361 A CB -0.281 18.694 19.000 -0.041 0.000 0.800 361 A HN 0.337 nan 8.150 nan 0.000 0.453 362 R N -1.540 118.925 120.500 -0.057 0.000 2.427 362 R HA 0.273 4.614 4.340 0.000 0.000 0.262 362 R C 0.977 177.252 176.300 -0.042 0.000 0.943 362 R CA 0.453 56.526 56.100 -0.045 0.000 1.081 362 R CB 0.099 30.371 30.300 -0.046 0.000 1.166 362 R HN 0.620 nan 8.270 nan 0.000 0.534 363 G N 0.820 109.592 108.800 -0.047 0.000 2.136 363 G HA2 -0.234 3.727 3.960 0.000 0.000 0.242 363 G HA3 -0.234 3.727 3.960 0.000 0.000 0.242 363 G C -0.067 174.814 174.900 -0.031 0.000 0.989 363 G CA -0.064 45.016 45.100 -0.033 0.000 0.682 363 G HN 0.147 nan 8.290 nan 0.000 0.522 364 V N 1.214 121.097 119.914 -0.053 0.000 2.448 364 V HA 0.747 4.868 4.120 0.000 0.000 0.295 364 V C 0.599 176.658 176.094 -0.059 0.000 1.025 364 V CA -0.716 61.562 62.300 -0.036 0.000 0.859 364 V CB 1.721 33.523 31.823 -0.035 0.000 0.988 364 V HN 0.307 nan 8.190 nan 0.000 0.431 368 P HA 0.204 nan 4.420 nan 0.000 0.268 368 P C 1.105 178.503 177.300 0.163 0.000 1.204 368 P CA 0.470 63.651 63.100 0.134 0.000 0.768 368 P CB 1.002 32.694 31.700 -0.014 0.000 0.842 369 G N 1.513 110.367 108.800 0.090 0.000 2.443 369 G HA2 -0.274 3.687 3.960 0.000 0.000 0.219 369 G HA3 -0.274 3.687 3.960 0.000 0.000 0.219 369 G C 1.378 176.570 174.900 0.486 0.000 1.131 369 G CA 0.578 45.874 45.100 0.327 0.000 0.775 369 G HN 0.586 nan 8.290 nan 0.000 0.547 370 H N -0.244 118.774 119.070 -0.086 0.000 2.457 370 H HA -0.086 4.470 4.556 0.000 0.000 0.297 370 H C 1.768 177.097 175.328 0.002 0.000 1.092 370 H CA 1.086 57.023 56.048 -0.184 0.000 1.309 370 H CB -0.145 29.241 29.762 -0.626 0.000 1.382 370 H HN 0.429 nan 8.280 nan 0.000 0.535 371 Y N -1.254 119.077 120.300 0.050 0.000 2.574 371 Y HA -0.024 4.526 4.550 0.001 0.000 0.294 371 Y C 1.053 176.775 175.900 -0.297 0.000 1.142 371 Y CA 0.390 58.405 58.100 -0.142 0.000 1.314 371 Y CB -0.569 37.847 38.460 -0.073 0.000 0.991 371 Y HN 0.220 nan 8.280 nan 0.000 0.555 372 F N -2.417 117.539 119.950 0.010 0.000 2.660 372 F HA 0.197 4.725 4.527 0.000 0.000 0.302 372 F C 0.072 175.527 175.800 -0.576 0.000 1.103 372 F CA -0.047 57.763 58.000 -0.317 0.000 1.340 372 F CB -0.351 38.337 39.000 -0.520 0.000 1.048 372 F HN -0.144 nan 8.300 nan 0.000 0.551 373 F N 1.292 121.198 119.950 -0.073 0.000 2.761 373 F HA 0.311 4.838 4.527 0.000 0.000 0.367 373 F C -2.289 173.447 175.800 -0.106 0.000 1.386 373 F CA -2.295 55.650 58.000 -0.092 0.000 1.177 373 F CB -0.227 38.764 39.000 -0.016 0.000 1.092 373 F HN -0.209 nan 8.300 nan 0.000 0.517 374 P HA 0.232 nan 4.420 nan 0.000 0.275 374 P C 0.810 178.196 177.300 0.143 0.000 1.228 374 P CA 0.448 63.593 63.100 0.075 0.000 0.786 374 P CB 1.510 33.276 31.700 0.109 0.000 0.927 375 G N 1.462 110.347 108.800 0.142 0.000 2.147 375 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 375 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 375 G C -0.000 174.967 174.900 0.112 0.000 1.005 375 G CA -0.302 44.882 45.100 0.139 0.000 0.713 375 G HN 0.474 nan 8.290 nan 0.000 0.515 376 L N -0.251 121.039 121.223 0.113 0.000 2.456 376 L HA 0.421 4.761 4.340 0.000 0.000 0.272 376 L C 2.001 178.899 176.870 0.046 0.000 1.189 376 L CA 0.821 55.709 54.840 0.080 0.000 0.846 376 L CB 0.156 42.273 42.059 0.098 0.000 1.111 376 L HN 0.423 nan 8.230 nan 0.000 0.475 377 D N 2.294 122.698 120.400 0.007 0.000 2.178 377 D HA -0.067 4.573 4.640 0.000 0.000 0.201 377 D C 0.724 177.022 176.300 -0.003 0.000 0.980 377 D CA 1.295 55.292 54.000 -0.005 0.000 0.842 377 D CB 0.076 40.858 40.800 -0.030 0.000 0.948 377 D HN 0.301 nan 8.370 nan 0.000 0.472 378 K N -0.210 120.182 120.400 -0.014 0.000 2.469 378 K HA 0.610 4.930 4.320 0.000 0.000 0.254 378 K C -2.861 173.768 176.600 0.049 0.000 0.939 378 K CA -1.327 54.960 56.287 0.000 0.000 0.812 378 K CB 1.868 34.342 32.500 -0.044 0.000 1.301 378 K HN 0.195 nan 8.250 nan 0.000 0.433 379 P HA 0.250 nan 4.420 nan 0.000 0.270 379 P C -1.040 176.397 177.300 0.228 0.000 1.223 379 P CA -0.291 62.903 63.100 0.156 0.000 0.785 379 P CB 0.351 32.127 31.700 0.127 0.000 0.923 380 W N 4.349 125.650 121.300 0.002 0.000 2.934 380 W HA 0.356 5.016 4.660 0.000 0.000 0.333 380 W C -2.407 174.121 176.519 0.014 0.000 1.035 380 W CA -2.538 54.791 57.345 -0.026 0.000 1.256 380 W CB 0.982 30.377 29.460 -0.109 0.000 1.306 380 W HN 0.350 nan 8.180 nan 0.000 0.430 381 P HA -0.264 nan 4.420 nan 0.000 0.217 381 P C 1.513 178.697 177.300 -0.194 0.000 1.148 381 P CA 2.114 65.219 63.100 0.009 0.000 0.828 381 P CB 0.050 31.769 31.700 0.032 0.000 0.783 382 H N 0.022 118.663 119.070 -0.715 0.000 2.400 382 H HA -0.182 4.375 4.556 0.000 0.000 0.295 382 H C 1.715 176.553 175.328 -0.818 0.000 1.118 382 H CA 2.656 58.105 56.048 -0.999 0.000 1.256 382 H CB -0.740 27.719 29.762 -2.172 0.000 1.365 382 H HN 0.136 nan 8.280 nan 0.000 0.502 383 T N -2.487 111.590 114.554 -0.794 0.000 2.929 383 T HA -0.180 4.170 4.350 0.000 0.000 0.271 383 T C 1.349 175.738 174.700 -0.518 0.000 1.085 383 T CA 1.463 63.143 62.100 -0.701 0.000 1.125 383 T CB -0.311 68.177 68.868 -0.634 0.000 0.874 383 T HN 0.563 nan 8.240 nan 0.000 0.494 384 H N 0.724 119.635 119.070 -0.265 0.000 2.524 384 H HA 0.311 4.867 4.556 0.000 0.000 0.280 384 H C 1.103 176.341 175.328 -0.149 0.000 1.018 384 H CA 0.167 56.096 56.048 -0.197 0.000 1.165 384 H CB 0.308 29.943 29.762 -0.211 0.000 1.411 384 H HN 0.632 nan 8.280 nan 0.000 0.569 385 Q N -0.498 119.217 119.800 -0.141 0.000 2.171 385 Q HA 0.194 4.534 4.340 0.000 0.000 0.218 385 Q C 0.065 176.032 176.000 -0.055 0.000 0.822 385 Q CA -0.046 55.753 55.803 -0.007 0.000 0.987 385 Q CB 1.336 30.128 28.738 0.089 0.000 1.144 385 Q HN 0.184 nan 8.270 nan 0.000 0.494 391 Y N 1.797 122.133 120.300 0.060 0.000 2.461 391 Y HA 0.355 4.905 4.550 0.000 0.000 0.277 391 Y C 1.076 177.023 175.900 0.077 0.000 1.182 391 Y CA -0.157 57.983 58.100 0.068 0.000 1.276 391 Y CB -0.175 38.321 38.460 0.059 0.000 1.087 391 Y HN 0.198 nan 8.280 nan 0.000 0.519 392 V N 1.075 120.949 119.914 -0.067 0.000 2.488 392 V HA -0.013 4.107 4.120 0.000 0.000 0.246 392 V C -1.300 174.859 176.094 0.108 0.000 1.046 392 V CA 0.179 62.504 62.300 0.042 0.000 1.053 392 V CB -1.315 30.512 31.823 0.007 0.000 0.679 392 V HN 0.261 nan 8.190 nan 0.000 0.458 393 P HA -0.003 nan 4.420 nan 0.000 0.269 393 P C -0.093 177.266 177.300 0.098 0.000 1.217 393 P CA -0.025 63.135 63.100 0.100 0.000 0.783 393 P CB 0.089 31.843 31.700 0.090 0.000 0.898 394 E N 3.468 123.722 120.200 0.090 0.000 2.568 394 E HA -0.108 4.242 4.350 0.000 0.000 0.262 394 E C -1.708 174.927 176.600 0.058 0.000 0.961 394 E CA -0.830 55.614 56.400 0.073 0.000 0.945 394 E CB -0.599 29.140 29.700 0.064 0.000 0.924 394 E HN 0.343 nan 8.360 nan 0.000 0.467 395 P HA -0.229 nan 4.420 nan 0.000 0.218 395 P C 0.968 178.290 177.300 0.036 0.000 1.146 395 P CA 1.667 64.789 63.100 0.037 0.000 0.813 395 P CB 0.079 31.791 31.700 0.019 0.000 0.778 396 D N 0.003 120.424 120.400 0.035 0.000 2.144 396 D HA -0.166 4.474 4.640 0.000 0.000 0.200 396 D C 1.590 177.906 176.300 0.027 0.000 0.978 396 D CA 1.189 55.208 54.000 0.031 0.000 0.833 396 D CB -0.565 40.252 40.800 0.028 0.000 0.961 396 D HN 0.064 nan 8.370 nan 0.000 0.470 397 K N 0.265 120.685 120.400 0.033 0.000 2.062 397 K HA 0.010 4.331 4.320 0.000 0.000 0.205 397 K C 2.314 178.931 176.600 0.028 0.000 1.051 397 K CA 0.164 56.470 56.287 0.031 0.000 0.941 397 K CB -0.225 32.302 32.500 0.044 0.000 0.719 397 K HN 0.247 nan 8.250 nan 0.000 0.440 398 I N 1.397 121.991 120.570 0.040 0.000 2.163 398 I HA -0.263 3.908 4.170 0.000 0.000 0.243 398 I C 2.428 178.548 176.117 0.005 0.000 1.085 398 I CA 1.455 62.780 61.300 0.041 0.000 1.347 398 I CB -0.930 37.106 38.000 0.061 0.000 1.044 398 I HN 0.331 nan 8.210 nan 0.000 0.408 399 E N 0.880 121.084 120.200 0.006 0.000 2.072 399 E HA -0.175 4.175 4.350 0.000 0.000 0.191 399 E C 2.293 178.828 176.600 -0.108 0.000 0.985 399 E CA 1.335 57.720 56.400 -0.025 0.000 0.801 399 E CB 0.026 29.756 29.700 0.050 0.000 0.750 399 E HN 0.427 nan 8.360 nan 0.000 0.452 400 A N 0.624 123.412 122.820 -0.055 0.000 1.902 400 A HA -0.095 4.225 4.320 0.000 0.000 0.217 400 A C 2.402 179.930 177.584 -0.093 0.000 1.181 400 A CA 1.717 53.714 52.037 -0.066 0.000 0.623 400 A CB -1.213 17.773 19.000 -0.024 0.000 0.818 400 A HN 0.455 nan 8.150 nan 0.000 0.443 401 G N -0.680 108.081 108.800 -0.064 0.000 2.402 401 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 401 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 401 G C 1.505 176.347 174.900 -0.097 0.000 1.162 401 G CA 1.188 46.256 45.100 -0.053 0.000 0.777 401 G HN 0.310 nan 8.290 nan 0.000 0.539 402 V N 0.855 120.683 119.914 -0.144 0.000 2.343 402 V HA -0.148 3.972 4.120 0.000 0.000 0.247 402 V C 2.675 178.512 176.094 -0.428 0.000 1.051 402 V CA 2.242 64.415 62.300 -0.212 0.000 1.036 402 V CB -0.365 31.352 31.823 -0.176 0.000 0.654 402 V HN 0.456 nan 8.190 nan 0.000 0.451 403 K N 0.096 120.116 120.400 -0.633 0.000 2.032 403 K HA -0.184 4.136 4.320 0.000 0.000 0.209 403 K C 2.091 178.542 176.600 -0.249 0.000 1.048 403 K CA 1.885 57.783 56.287 -0.648 0.000 0.927 403 K CB -0.252 31.988 32.500 -0.434 0.000 0.712 403 K HN 0.418 nan 8.250 nan 0.000 0.441 404 I N 0.969 121.437 120.570 -0.170 0.000 2.202 404 I HA -0.267 3.903 4.170 0.000 0.000 0.242 404 I C 2.346 178.409 176.117 -0.091 0.000 1.091 404 I CA 0.520 61.761 61.300 -0.097 0.000 1.368 404 I CB -0.251 37.704 38.000 -0.075 0.000 1.058 404 I HN 0.237 nan 8.210 nan 0.000 0.410 405 L N 1.415 122.579 121.223 -0.098 0.000 1.990 405 L HA -0.234 4.106 4.340 0.000 0.000 0.213 405 L C 2.569 179.384 176.870 -0.093 0.000 1.072 405 L CA 2.369 57.155 54.840 -0.090 0.000 0.755 405 L CB -0.854 41.181 42.059 -0.039 0.000 0.889 405 L HN 0.209 nan 8.230 nan 0.000 0.432 406 A N -0.976 121.805 122.820 -0.065 0.000 1.933 406 A HA -0.240 4.080 4.320 0.000 0.000 0.218 406 A C 2.154 179.739 177.584 0.001 0.000 1.175 406 A CA 1.855 53.892 52.037 -0.000 0.000 0.628 406 A CB -0.693 18.361 19.000 0.090 0.000 0.814 406 A HN 0.658 nan 8.150 nan 0.000 0.444 407 E N -0.486 119.705 120.200 -0.015 0.000 2.110 407 E HA -0.177 4.173 4.350 0.000 0.000 0.193 407 E C 1.944 178.533 176.600 -0.018 0.000 0.988 407 E CA 1.173 57.570 56.400 -0.005 0.000 0.804 407 E CB -0.080 29.612 29.700 -0.012 0.000 0.745 407 E HN 0.528 nan 8.360 nan 0.000 0.458 408 E N 0.468 120.639 120.200 -0.050 0.000 2.107 408 E HA -0.099 4.251 4.350 0.000 0.000 0.191 408 E C 2.142 178.696 176.600 -0.076 0.000 0.982 408 E CA 0.573 56.933 56.400 -0.068 0.000 0.809 408 E CB -0.068 29.577 29.700 -0.093 0.000 0.756 408 E HN 0.354 nan 8.360 nan 0.000 0.459 409 I N 1.085 121.600 120.570 -0.090 0.000 2.252 409 I HA -0.266 3.904 4.170 0.000 0.000 0.245 409 I C 2.543 178.750 176.117 0.150 0.000 1.102 409 I CA 1.218 62.495 61.300 -0.038 0.000 1.385 409 I CB -0.143 37.810 38.000 -0.079 0.000 1.064 409 I HN 0.046 nan 8.210 nan 0.000 0.414 410 E N 1.566 121.826 120.200 0.099 0.000 2.051 410 E HA -0.273 4.077 4.350 0.000 0.000 0.192 410 E C 2.248 178.914 176.600 0.111 0.000 0.991 410 E CA 1.533 58.004 56.400 0.118 0.000 0.799 410 E CB -0.249 29.485 29.700 0.056 0.000 0.748 410 E HN 0.228 nan 8.360 nan 0.000 0.449 411 R N -0.157 120.372 120.500 0.048 0.000 2.083 411 R HA -0.153 4.187 4.340 0.000 0.000 0.237 411 R C 2.233 178.540 176.300 0.012 0.000 1.137 411 R CA 1.601 57.715 56.100 0.023 0.000 0.951 411 R CB -0.532 29.763 30.300 -0.008 0.000 0.851 411 R HN 0.273 nan 8.270 nan 0.000 0.434 412 A N 0.162 122.968 122.820 -0.023 0.000 1.883 412 A HA -0.195 4.125 4.320 0.000 0.000 0.217 412 A C 1.871 179.378 177.584 -0.127 0.000 1.186 412 A CA 1.478 53.443 52.037 -0.120 0.000 0.624 412 A CB -1.077 17.789 19.000 -0.223 0.000 0.822 412 A HN 0.616 nan 8.150 nan 0.000 0.444 413 W N -0.651 120.618 121.300 -0.052 0.000 2.425 413 W HA 0.014 4.674 4.660 0.000 0.000 0.277 413 W C 2.560 179.059 176.519 -0.032 0.000 1.231 413 W CA 1.319 58.640 57.345 -0.041 0.000 1.248 413 W CB 0.006 29.441 29.460 -0.041 0.000 1.117 413 W HN 0.310 nan 8.180 nan 0.000 0.568 414 R N 0.984 121.588 120.500 0.174 0.000 2.080 414 R HA -0.077 4.263 4.340 0.000 0.000 0.222 414 R C 1.073 177.403 176.300 0.050 0.000 1.107 414 R CA 1.810 57.970 56.100 0.099 0.000 0.980 414 R CB -0.041 30.301 30.300 0.069 0.000 0.879 414 R HN 0.306 nan 8.270 nan 0.000 0.439 415 E N -1.335 118.877 120.200 0.020 0.000 2.948 415 E HA 0.214 4.564 4.350 0.000 0.000 0.186 415 E C -0.018 176.563 176.600 -0.031 0.000 0.951 415 E CA -0.021 56.377 56.400 -0.004 0.000 1.308 415 E CB 0.845 30.545 29.700 -0.001 0.000 1.037 415 E HN 0.338 nan 8.360 nan 0.000 0.469 416 G N 0.000 108.765 108.800 -0.058 0.000 5.446 416 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 416 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 416 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 416 G HN 0.000 nan 8.290 nan 0.000 0.925