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 2c6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.316 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.482 0.000 1.302 2 E N 0.678 120.823 120.200 -0.093 0.000 2.478 2 E HA -0.045 4.331 4.350 0.044 0.000 0.198 2 E C 0.371 176.893 176.600 -0.129 0.000 1.046 2 E CA 1.356 57.706 56.400 -0.084 0.000 0.870 2 E CB -0.905 28.751 29.700 -0.073 0.000 0.818 2 E HN 0.717 nan 8.360 nan 0.000 0.527 3 N N -0.197 118.386 118.700 -0.194 0.000 2.515 3 N HA 0.070 4.837 4.740 0.044 0.000 0.185 3 N C -0.614 174.468 175.510 -0.715 0.000 1.109 3 N CA 0.416 53.207 53.050 -0.431 0.000 0.903 3 N CB -0.024 38.141 38.487 -0.537 0.000 0.969 3 N HN 0.052 nan 8.380 nan 0.000 0.450 4 F N 0.194 120.080 119.950 -0.107 0.000 2.546 4 F HA 0.354 4.909 4.527 0.045 0.000 0.320 4 F C -0.249 175.490 175.800 -0.103 0.000 1.076 4 F CA -1.356 56.586 58.000 -0.096 0.000 0.928 4 F CB 1.554 40.497 39.000 -0.096 0.000 1.189 4 F HN -0.140 nan 8.300 nan 0.000 0.465 5 Q N 1.270 121.129 119.800 0.098 0.000 2.333 5 Q HA 0.486 4.852 4.340 0.044 0.000 0.265 5 Q C -1.318 174.681 176.000 -0.002 0.000 0.989 5 Q CA -1.067 54.743 55.803 0.012 0.000 0.842 5 Q CB 1.778 30.507 28.738 -0.015 0.000 1.262 5 Q HN 0.456 nan 8.270 nan 0.000 0.451 6 K N 2.282 122.637 120.400 -0.075 0.000 2.402 6 K HA 0.049 4.395 4.320 0.044 0.000 0.285 6 K C 0.337 176.901 176.600 -0.061 0.000 1.054 6 K CA -0.088 56.120 56.287 -0.130 0.000 1.001 6 K CB 0.887 33.174 32.500 -0.356 0.000 0.946 6 K HN 0.569 nan 8.250 nan 0.000 0.473 7 V N 3.065 122.965 119.914 -0.023 0.000 2.331 7 V HA -0.135 4.011 4.120 0.044 0.000 0.242 7 V C 0.427 176.534 176.094 0.022 0.000 1.034 7 V CA 1.250 63.540 62.300 -0.016 0.000 1.027 7 V CB -0.462 31.328 31.823 -0.054 0.000 0.667 7 V HN 0.930 nan 8.190 nan 0.000 0.457 8 E N -0.891 119.356 120.200 0.078 0.000 2.388 8 E HA 0.337 4.714 4.350 0.044 0.000 0.281 8 E C -0.915 175.840 176.600 0.259 0.000 1.046 8 E CA -0.920 55.562 56.400 0.138 0.000 0.825 8 E CB 1.271 31.026 29.700 0.091 0.000 1.243 8 E HN 0.080 nan 8.360 nan 0.000 0.438 9 K N 2.752 123.318 120.400 0.277 0.000 2.363 9 K HA 0.170 4.516 4.320 0.044 0.000 0.289 9 K C 0.340 176.992 176.600 0.086 0.000 1.063 9 K CA -0.149 56.243 56.287 0.175 0.000 0.967 9 K CB 0.040 32.610 32.500 0.115 0.000 0.987 9 K HN 0.622 nan 8.250 nan 0.000 0.473 10 I N 1.852 122.461 120.570 0.065 0.000 3.850 10 I HA 0.449 4.646 4.170 0.044 0.000 0.333 10 I C 0.415 176.538 176.117 0.009 0.000 1.511 10 I CA -0.473 60.871 61.300 0.073 0.000 1.199 10 I CB -0.097 38.000 38.000 0.162 0.000 1.217 10 I HN 0.740 nan 8.210 nan 0.000 0.423 11 G N 1.072 109.855 108.800 -0.029 0.000 2.371 11 G HA2 -0.022 3.964 3.960 0.044 0.000 0.663 11 G HA3 -0.022 3.964 3.960 0.044 0.000 0.663 11 G C -1.529 173.334 174.900 -0.062 0.000 1.311 11 G CA -0.895 44.181 45.100 -0.040 0.000 0.985 11 G HN 0.385 nan 8.290 nan 0.000 0.566 12 E N -1.067 119.121 120.200 -0.019 0.000 2.238 12 E HA 0.640 5.017 4.350 0.044 0.000 0.267 12 E C 0.537 177.163 176.600 0.043 0.000 0.887 12 E CA -0.060 56.374 56.400 0.058 0.000 0.769 12 E CB 1.937 31.715 29.700 0.131 0.000 1.187 12 E HN 0.936 nan 8.360 nan 0.000 0.416 13 G N -0.203 108.626 108.800 0.049 0.000 2.887 13 G HA2 0.228 4.215 3.960 0.044 0.000 0.277 13 G HA3 0.228 4.215 3.960 0.044 0.000 0.277 13 G C 0.733 175.628 174.900 -0.009 0.000 1.346 13 G CA -0.185 44.911 45.100 -0.005 0.000 1.058 13 G HN 0.558 nan 8.290 nan 0.000 0.535 14 T N -1.468 112.996 114.554 -0.149 0.000 2.788 14 T HA -0.152 4.224 4.350 0.044 0.000 0.268 14 T C 1.574 176.081 174.700 -0.321 0.000 1.044 14 T CA 1.423 63.343 62.100 -0.301 0.000 1.139 14 T CB -0.278 68.235 68.868 -0.593 0.000 0.867 14 T HN 0.341 nan 8.240 nan 0.000 0.454 15 Y N 2.013 122.247 120.300 -0.110 0.000 2.457 15 Y HA 0.529 5.106 4.550 0.046 0.000 0.263 15 Y C 1.572 177.228 175.900 -0.407 0.000 1.164 15 Y CA -0.418 57.528 58.100 -0.255 0.000 1.274 15 Y CB 0.175 38.457 38.460 -0.296 0.000 1.097 15 Y HN 0.584 nan 8.280 nan 0.000 0.523 16 G N -0.841 107.717 108.800 -0.404 0.000 2.357 16 G HA2 0.114 4.100 3.960 0.044 0.000 0.289 16 G HA3 0.114 4.100 3.960 0.044 0.000 0.289 16 G C -1.721 172.800 174.900 -0.633 0.000 1.302 16 G CA -0.680 43.916 45.100 -0.840 0.000 0.936 16 G HN -0.082 nan 8.290 nan 0.000 0.513 17 V N -0.442 119.148 119.914 -0.541 0.000 2.775 17 V HA 0.605 4.751 4.120 0.044 0.000 0.299 17 V C 0.192 176.091 176.094 -0.325 0.000 1.062 17 V CA -0.261 61.842 62.300 -0.328 0.000 1.063 17 V CB 1.362 32.995 31.823 -0.317 0.000 0.994 17 V HN 0.992 nan 8.190 nan 0.000 0.483 18 V N 7.151 126.854 119.914 -0.352 0.000 2.409 18 V HA 0.482 4.628 4.120 0.044 0.000 0.291 18 V C -1.007 174.910 176.094 -0.295 0.000 1.020 18 V CA -0.605 61.566 62.300 -0.214 0.000 0.848 18 V CB 1.248 33.020 31.823 -0.085 0.000 0.990 18 V HN 0.806 nan 8.190 nan 0.000 0.430 19 Y N 2.407 122.745 120.300 0.064 0.000 2.429 19 Y HA 0.471 5.049 4.550 0.046 0.000 0.342 19 Y C 0.410 176.350 175.900 0.066 0.000 1.004 19 Y CA -0.877 57.258 58.100 0.058 0.000 1.075 19 Y CB 1.847 40.329 38.460 0.037 0.000 1.214 19 Y HN 0.522 nan 8.280 nan 0.000 0.455 20 K N 2.414 122.951 120.400 0.229 0.000 2.379 20 K HA 0.633 4.979 4.320 0.044 0.000 0.284 20 K C -0.937 175.676 176.600 0.022 0.000 1.044 20 K CA 0.016 56.338 56.287 0.059 0.000 0.974 20 K CB 0.217 32.657 32.500 -0.100 0.000 0.962 20 K HN 0.796 nan 8.250 nan 0.000 0.474 21 A N 4.338 127.145 122.820 -0.022 0.000 2.566 21 A HA 0.583 4.930 4.320 0.044 0.000 0.292 21 A C -1.386 176.228 177.584 0.051 0.000 1.112 21 A CA -0.944 51.101 52.037 0.014 0.000 0.707 21 A CB 1.540 20.554 19.000 0.024 0.000 1.302 21 A HN 0.817 nan 8.150 nan 0.000 0.409 22 R N 1.304 121.880 120.500 0.126 0.000 2.534 22 R HA 0.262 4.629 4.340 0.044 0.000 0.301 22 R C -1.033 175.387 176.300 0.199 0.000 0.961 22 R CA -0.672 55.508 56.100 0.132 0.000 0.871 22 R CB 1.104 31.419 30.300 0.025 0.000 1.170 22 R HN 0.844 nan 8.270 nan 0.000 0.446 23 N N 3.812 122.611 118.700 0.165 0.000 2.416 23 N HA -0.045 4.722 4.740 0.044 0.000 0.271 23 N C 0.289 175.694 175.510 -0.176 0.000 1.245 23 N CA 0.516 53.480 53.050 -0.144 0.000 0.940 23 N CB 0.876 39.336 38.487 -0.045 0.000 1.175 23 N HN 0.619 nan 8.380 nan 0.000 0.483 24 K N 2.431 122.678 120.400 -0.255 0.000 2.044 24 K HA -0.210 4.137 4.320 0.044 0.000 0.210 24 K C 1.660 178.176 176.600 -0.140 0.000 1.049 24 K CA 1.261 57.449 56.287 -0.165 0.000 0.927 24 K CB 0.010 32.408 32.500 -0.170 0.000 0.713 24 K HN 0.406 nan 8.250 nan 0.000 0.443 25 L N 0.622 121.739 121.223 -0.176 0.000 1.973 25 L HA -0.177 4.190 4.340 0.044 0.000 0.208 25 L C 2.474 179.293 176.870 -0.085 0.000 1.073 25 L CA 2.357 57.124 54.840 -0.122 0.000 0.746 25 L CB -0.908 41.075 42.059 -0.127 0.000 0.891 25 L HN 0.360 nan 8.230 nan 0.000 0.433 26 T N -3.645 110.860 114.554 -0.082 0.000 3.081 26 T HA 0.202 4.578 4.350 0.044 0.000 0.255 26 T C 1.492 176.178 174.700 -0.023 0.000 1.113 26 T CA 0.528 62.603 62.100 -0.041 0.000 1.082 26 T CB -0.248 68.607 68.868 -0.023 0.000 0.939 26 T HN 0.691 nan 8.240 nan 0.000 0.506 27 G N 1.081 109.864 108.800 -0.029 0.000 2.168 27 G HA2 -0.283 3.704 3.960 0.044 0.000 0.263 27 G HA3 -0.283 3.704 3.960 0.044 0.000 0.263 27 G C -0.156 174.752 174.900 0.014 0.000 0.977 27 G CA 0.347 45.441 45.100 -0.010 0.000 0.659 27 G HN 0.750 nan 8.290 nan 0.000 0.533 28 E N -0.132 120.089 120.200 0.035 0.000 2.413 28 E HA 0.354 4.730 4.350 0.044 0.000 0.263 28 E C 0.186 176.830 176.600 0.073 0.000 1.015 28 E CA -0.255 56.182 56.400 0.062 0.000 0.916 28 E CB 0.803 30.556 29.700 0.088 0.000 0.947 28 E HN 0.091 nan 8.360 nan 0.000 0.440 29 V N 5.309 125.250 119.914 0.044 0.000 2.439 29 V HA 0.296 4.442 4.120 0.044 0.000 0.282 29 V C 0.134 176.251 176.094 0.037 0.000 1.039 29 V CA -0.233 62.054 62.300 -0.022 0.000 0.913 29 V CB 1.223 32.968 31.823 -0.130 0.000 0.983 29 V HN 0.512 nan 8.190 nan 0.000 0.460 30 V N 2.721 122.652 119.914 0.028 0.000 3.160 30 V HA 1.008 5.154 4.120 0.044 0.000 0.310 30 V C -0.298 175.903 176.094 0.178 0.000 1.181 30 V CA -0.949 61.426 62.300 0.125 0.000 1.047 30 V CB 2.120 33.979 31.823 0.060 0.000 1.068 30 V HN 1.012 nan 8.190 nan 0.000 0.441 31 A N 2.533 125.510 122.820 0.261 0.000 2.249 31 A HA 0.767 5.113 4.320 0.044 0.000 0.314 31 A C -0.604 177.076 177.584 0.160 0.000 1.290 31 A CA -0.517 51.679 52.037 0.265 0.000 0.893 31 A CB 0.429 19.583 19.000 0.258 0.000 1.165 31 A HN 1.109 nan 8.150 nan 0.000 0.530 32 L N 3.400 124.686 121.223 0.104 0.000 2.272 32 L HA 0.468 4.834 4.340 0.044 0.000 0.289 32 L C -0.642 176.327 176.870 0.164 0.000 1.032 32 L CA -0.390 54.480 54.840 0.049 0.000 0.810 32 L CB 1.230 43.264 42.059 -0.041 0.000 1.205 32 L HN 0.686 nan 8.230 nan 0.000 0.422 33 K N 5.757 126.262 120.400 0.176 0.000 2.450 33 K HA 0.303 4.650 4.320 0.044 0.000 0.257 33 K C -0.865 175.789 176.600 0.089 0.000 0.953 33 K CA -0.733 55.633 56.287 0.132 0.000 0.844 33 K CB 2.517 35.123 32.500 0.176 0.000 1.103 33 K HN 0.402 nan 8.250 nan 0.000 0.429 34 K N 5.136 125.542 120.400 0.011 0.000 2.248 34 K HA 0.199 4.546 4.320 0.044 0.000 0.281 34 K C -0.289 176.132 176.600 -0.299 0.000 1.054 34 K CA -0.554 55.606 56.287 -0.211 0.000 0.903 34 K CB 0.585 32.982 32.500 -0.172 0.000 1.077 34 K HN 0.452 nan 8.250 nan 0.000 0.474 35 I N 3.402 123.749 120.570 -0.371 0.000 2.532 35 I HA 0.164 4.360 4.170 0.044 0.000 0.292 35 I C 1.524 177.410 176.117 -0.385 0.000 1.014 35 I CA -0.027 61.013 61.300 -0.432 0.000 1.340 35 I CB 0.707 38.345 38.000 -0.604 0.000 1.422 35 I HN 0.766 nan 8.210 nan 0.000 0.528 45 P HA 0.287 nan 4.420 nan 0.000 0.269 45 P C 0.762 178.049 177.300 -0.023 0.000 1.215 45 P CA 0.475 63.579 63.100 0.007 0.000 0.780 45 P CB 0.776 32.485 31.700 0.015 0.000 0.898 46 S N -0.030 115.663 115.700 -0.012 0.000 2.419 46 S HA -0.174 4.323 4.470 0.044 0.000 0.233 46 S C 1.534 176.112 174.600 -0.036 0.000 1.016 46 S CA 1.648 59.835 58.200 -0.022 0.000 0.974 46 S CB -1.518 61.680 63.200 -0.003 0.000 0.786 46 S HN 0.640 nan 8.310 nan 0.000 0.492 47 T N 0.815 115.349 114.554 -0.034 0.000 2.812 47 T HA 0.213 4.589 4.350 0.044 0.000 0.264 47 T C 2.130 176.783 174.700 -0.078 0.000 1.042 47 T CA 0.935 63.008 62.100 -0.046 0.000 1.140 47 T CB -1.012 67.835 68.868 -0.035 0.000 0.870 47 T HN 0.553 nan 8.240 nan 0.000 0.445 48 A N 2.368 125.139 122.820 -0.083 0.000 1.892 48 A HA -0.046 4.300 4.320 0.044 0.000 0.218 48 A C 2.398 179.902 177.584 -0.133 0.000 1.188 48 A CA 1.654 53.613 52.037 -0.130 0.000 0.631 48 A CB -0.874 18.112 19.000 -0.024 0.000 0.822 48 A HN 0.471 nan 8.150 nan 0.000 0.447 49 I N -0.423 120.078 120.570 -0.114 0.000 2.163 49 I HA -0.243 3.953 4.170 0.044 0.000 0.243 49 I C 2.570 178.638 176.117 -0.083 0.000 1.085 49 I CA 1.814 63.045 61.300 -0.115 0.000 1.347 49 I CB -1.410 36.521 38.000 -0.115 0.000 1.044 49 I HN 0.366 nan 8.210 nan 0.000 0.408 50 R N 0.258 120.716 120.500 -0.069 0.000 2.115 50 R HA -0.153 4.213 4.340 0.044 0.000 0.226 50 R C 2.195 178.455 176.300 -0.066 0.000 1.100 50 R CA 0.926 56.993 56.100 -0.054 0.000 0.980 50 R CB -0.155 30.121 30.300 -0.039 0.000 0.875 50 R HN 0.331 nan 8.270 nan 0.000 0.445 51 E N 0.869 121.013 120.200 -0.092 0.000 2.046 51 E HA -0.096 4.281 4.350 0.044 0.000 0.190 51 E C 1.715 178.241 176.600 -0.123 0.000 0.982 51 E CA 0.876 57.209 56.400 -0.111 0.000 0.800 51 E CB 0.095 29.702 29.700 -0.155 0.000 0.756 51 E HN 0.064 nan 8.360 nan 0.000 0.449 52 I N 0.791 121.271 120.570 -0.150 0.000 2.361 52 I HA -0.197 4.000 4.170 0.044 0.000 0.251 52 I C 2.013 178.084 176.117 -0.077 0.000 1.133 52 I CA 1.127 62.353 61.300 -0.124 0.000 1.413 52 I CB -0.955 36.981 38.000 -0.107 0.000 1.073 52 I HN 0.097 nan 8.210 nan 0.000 0.424 53 S N 0.709 116.369 115.700 -0.067 0.000 2.377 53 S HA -0.064 4.432 4.470 0.044 0.000 0.223 53 S C 1.996 176.570 174.600 -0.043 0.000 1.030 53 S CA 0.532 58.703 58.200 -0.048 0.000 0.970 53 S CB -0.261 62.917 63.200 -0.038 0.000 0.830 53 S HN 0.227 nan 8.310 nan 0.000 0.473 54 L N 1.849 123.044 121.223 -0.045 0.000 2.051 54 L HA -0.128 4.238 4.340 0.044 0.000 0.214 54 L C 2.070 178.916 176.870 -0.041 0.000 1.076 54 L CA 1.504 56.318 54.840 -0.044 0.000 0.758 54 L CB -0.661 41.373 42.059 -0.042 0.000 0.890 54 L HN 0.309 nan 8.230 nan 0.000 0.433 55 L N -1.214 119.990 121.223 -0.033 0.000 2.265 55 L HA -0.250 4.116 4.340 0.044 0.000 0.215 55 L C 2.445 179.312 176.870 -0.005 0.000 1.117 55 L CA 1.034 55.871 54.840 -0.005 0.000 0.782 55 L CB -0.547 41.520 42.059 0.014 0.000 0.914 55 L HN 0.255 nan 8.230 nan 0.000 0.441 56 K N -0.234 120.149 120.400 -0.029 0.000 2.283 56 K HA -0.128 4.219 4.320 0.044 0.000 0.202 56 K C 1.773 178.361 176.600 -0.020 0.000 1.048 56 K CA 0.827 57.093 56.287 -0.034 0.000 0.948 56 K CB 0.186 32.661 32.500 -0.042 0.000 0.742 56 K HN 0.345 nan 8.250 nan 0.000 0.458 57 E N 0.226 120.413 120.200 -0.022 0.000 2.250 57 E HA -0.065 4.312 4.350 0.044 0.000 0.192 57 E C 0.518 177.117 176.600 -0.001 0.000 0.986 57 E CA 0.177 56.564 56.400 -0.022 0.000 0.849 57 E CB 0.111 29.784 29.700 -0.046 0.000 0.797 57 E HN 0.113 nan 8.360 nan 0.000 0.482 58 L N 3.150 124.376 121.223 0.004 0.000 2.382 58 L HA 0.062 4.428 4.340 0.044 0.000 0.259 58 L C -0.770 176.198 176.870 0.163 0.000 1.291 58 L CA 0.312 55.200 54.840 0.081 0.000 1.176 58 L CB -0.817 41.245 42.059 0.006 0.000 1.373 58 L HN -0.107 nan 8.230 nan 0.000 0.426 59 N N 1.694 120.465 118.700 0.119 0.000 2.399 59 N HA 0.552 5.318 4.740 0.044 0.000 0.295 59 N C -1.212 174.144 175.510 -0.256 0.000 1.048 59 N CA -0.783 52.249 53.050 -0.029 0.000 0.886 59 N CB 1.101 39.562 38.487 -0.043 0.000 1.185 59 N HN 0.397 nan 8.380 nan 0.000 0.487 60 H N 0.589 119.445 119.070 -0.357 0.000 3.112 60 H HA 0.187 4.769 4.556 0.043 0.000 0.347 60 H C -2.281 172.887 175.328 -0.266 0.000 1.188 60 H CA -1.313 54.432 56.048 -0.506 0.000 1.240 60 H CB 1.880 31.189 29.762 -0.756 0.000 1.920 60 H HN 0.321 nan 8.280 nan 0.000 0.535 61 P HA -0.069 nan 4.420 nan 0.000 0.225 61 P C -0.242 176.995 177.300 -0.106 0.000 1.148 61 P CA 1.126 64.043 63.100 -0.305 0.000 0.779 61 P CB 0.291 31.774 31.700 -0.362 0.000 0.780 62 N N -0.648 118.110 118.700 0.096 0.000 2.251 62 N HA 0.139 4.905 4.740 0.044 0.000 0.217 62 N C -0.234 175.326 175.510 0.084 0.000 1.124 62 N CA -0.142 52.978 53.050 0.117 0.000 0.843 62 N CB 0.319 38.886 38.487 0.132 0.000 1.024 62 N HN 0.053 nan 8.380 nan 0.000 0.501 63 I N 1.503 122.118 120.570 0.075 0.000 2.418 63 I HA 0.226 4.423 4.170 0.044 0.000 0.287 63 I C 0.160 176.319 176.117 0.070 0.000 1.008 63 I CA -0.975 60.359 61.300 0.057 0.000 1.104 63 I CB 1.500 39.502 38.000 0.004 0.000 1.264 63 I HN -0.233 nan 8.210 nan 0.000 0.438 64 V N 6.319 126.281 119.914 0.079 0.000 2.539 64 V HA -0.098 4.048 4.120 0.044 0.000 0.300 64 V C 0.995 177.229 176.094 0.232 0.000 1.019 64 V CA 0.123 62.481 62.300 0.097 0.000 1.160 64 V CB -0.116 31.709 31.823 0.003 0.000 0.901 64 V HN 0.684 nan 8.190 nan 0.000 0.481 65 K N 4.443 124.958 120.400 0.192 0.000 2.368 65 K HA 0.204 4.551 4.320 0.044 0.000 0.282 65 K C -0.374 176.350 176.600 0.207 0.000 1.035 65 K CA -0.730 55.656 56.287 0.164 0.000 0.973 65 K CB 0.551 33.096 32.500 0.076 0.000 0.957 65 K HN 0.517 nan 8.250 nan 0.000 0.474 66 L N 7.279 128.533 121.223 0.051 0.000 2.363 66 L HA 0.115 4.482 4.340 0.044 0.000 0.286 66 L C 0.484 177.239 176.870 -0.193 0.000 1.106 66 L CA 0.399 55.045 54.840 -0.323 0.000 0.859 66 L CB 0.175 42.046 42.059 -0.313 0.000 1.223 66 L HN 0.829 nan 8.230 nan 0.000 0.446 67 L N 2.762 123.882 121.223 -0.171 0.000 2.044 67 L HA 0.106 4.472 4.340 0.044 0.000 0.205 67 L C 0.389 177.219 176.870 -0.067 0.000 1.075 67 L CA 0.879 55.680 54.840 -0.066 0.000 0.747 67 L CB -0.166 41.891 42.059 -0.003 0.000 0.903 67 L HN 0.596 nan 8.230 nan 0.000 0.435 68 D N -1.854 118.481 120.400 -0.109 0.000 2.654 68 D HA 0.345 5.011 4.640 0.044 0.000 0.231 68 D C -1.467 174.786 176.300 -0.078 0.000 1.239 68 D CA -0.233 53.736 54.000 -0.053 0.000 0.790 68 D CB 3.602 44.421 40.800 0.031 0.000 1.480 68 D HN -0.375 nan 8.370 nan 0.000 0.442 69 V N 2.605 122.503 119.914 -0.027 0.000 2.407 69 V HA 0.450 4.596 4.120 0.044 0.000 0.291 69 V C 0.024 176.161 176.094 0.072 0.000 1.018 69 V CA -0.536 61.764 62.300 -0.001 0.000 0.842 69 V CB 1.409 33.221 31.823 -0.019 0.000 0.996 69 V HN 0.365 nan 8.190 nan 0.000 0.426 70 I N 4.638 125.288 120.570 0.134 0.000 2.330 70 I HA 0.360 4.557 4.170 0.044 0.000 0.286 70 I C -0.528 175.758 176.117 0.282 0.000 1.025 70 I CA -0.482 60.933 61.300 0.191 0.000 1.197 70 I CB 0.882 39.003 38.000 0.202 0.000 1.358 70 I HN 0.588 nan 8.210 nan 0.000 0.467 71 H N 5.520 124.650 119.070 0.100 0.000 2.690 71 H HA 0.456 5.039 4.556 0.044 0.000 0.280 71 H C -0.345 175.034 175.328 0.084 0.000 1.138 71 H CA -0.411 55.689 56.048 0.088 0.000 1.241 71 H CB 0.537 30.330 29.762 0.052 0.000 1.394 71 H HN 0.682 nan 8.280 nan 0.000 0.489 72 T N 0.233 114.778 114.554 -0.014 0.000 2.838 72 T HA 0.307 4.684 4.350 0.044 0.000 0.292 72 T C 0.207 174.862 174.700 -0.075 0.000 1.113 72 T CA -1.000 61.064 62.100 -0.060 0.000 1.008 72 T CB 1.491 70.371 68.868 0.020 0.000 1.259 72 T HN 0.509 nan 8.240 nan 0.000 0.520 73 E N 0.871 121.037 120.200 -0.056 0.000 2.494 73 E HA -0.302 4.074 4.350 0.044 0.000 0.249 73 E C 0.105 176.670 176.600 -0.058 0.000 1.184 73 E CA 0.636 57.020 56.400 -0.026 0.000 0.727 73 E CB -1.103 28.619 29.700 0.037 0.000 1.281 73 E HN 0.750 nan 8.360 nan 0.000 0.405 74 N N -0.992 117.607 118.700 -0.167 0.000 2.672 74 N HA -0.205 4.561 4.740 0.044 0.000 0.247 74 N C 0.120 175.565 175.510 -0.107 0.000 1.137 74 N CA 1.952 54.874 53.050 -0.213 0.000 0.825 74 N CB -0.291 38.150 38.487 -0.077 0.000 1.165 74 N HN 0.239 nan 8.380 nan 0.000 0.578 75 K N 0.229 120.595 120.400 -0.057 0.000 2.132 75 K HA 0.621 4.968 4.320 0.044 0.000 0.241 75 K C -0.519 176.126 176.600 0.076 0.000 1.000 75 K CA -0.661 55.625 56.287 -0.001 0.000 0.911 75 K CB 0.708 33.215 32.500 0.012 0.000 1.093 75 K HN 0.077 nan 8.250 nan 0.000 0.460 76 L N 2.494 123.623 121.223 -0.157 0.000 2.376 76 L HA 0.449 4.816 4.340 0.044 0.000 0.275 76 L C -1.858 174.771 176.870 -0.402 0.000 0.987 76 L CA -0.280 54.501 54.840 -0.099 0.000 0.828 76 L CB 0.821 42.834 42.059 -0.076 0.000 1.249 76 L HN 0.548 nan 8.230 nan 0.000 0.409 77 Y N 4.789 125.120 120.300 0.052 0.000 2.462 77 Y HA 0.690 5.266 4.550 0.043 0.000 0.346 77 Y C -0.686 175.210 175.900 -0.005 0.000 0.976 77 Y CA -0.818 57.292 58.100 0.016 0.000 1.044 77 Y CB 2.076 40.547 38.460 0.018 0.000 1.230 77 Y HN 0.317 nan 8.280 nan 0.000 0.455 78 L N 3.791 125.091 121.223 0.129 0.000 2.349 78 L HA 0.621 4.988 4.340 0.044 0.000 0.278 78 L C -1.099 175.731 176.870 -0.067 0.000 0.996 78 L CA -1.119 53.715 54.840 -0.010 0.000 0.825 78 L CB 1.723 43.803 42.059 0.034 0.000 1.243 78 L HN 0.325 nan 8.230 nan 0.000 0.412 79 V N 3.554 123.346 119.914 -0.204 0.000 2.350 79 V HA 0.408 4.554 4.120 0.044 0.000 0.276 79 V C -0.309 175.631 176.094 -0.256 0.000 1.028 79 V CA -0.185 62.004 62.300 -0.186 0.000 0.860 79 V CB 1.061 32.785 31.823 -0.165 0.000 0.990 79 V HN 0.381 nan 8.190 nan 0.000 0.453 80 F N 1.714 121.669 119.950 0.008 0.000 2.523 80 F HA 0.412 4.968 4.527 0.048 0.000 0.329 80 F C 0.718 176.549 175.800 0.052 0.000 1.061 80 F CA -0.855 57.165 58.000 0.033 0.000 0.967 80 F CB 1.235 40.255 39.000 0.034 0.000 1.218 80 F HN 0.515 nan 8.300 nan 0.000 0.480 81 E N 2.026 122.386 120.200 0.268 0.000 2.568 81 E HA -0.106 4.270 4.350 0.044 0.000 0.262 81 E C -1.278 175.440 176.600 0.196 0.000 0.961 81 E CA -0.028 56.488 56.400 0.194 0.000 0.945 81 E CB 0.410 30.196 29.700 0.142 0.000 0.924 81 E HN 0.483 nan 8.360 nan 0.000 0.467 82 F N 5.240 125.212 119.950 0.036 0.000 2.411 82 F HA 0.345 4.899 4.527 0.046 0.000 0.350 82 F C -1.145 174.617 175.800 -0.062 0.000 1.114 82 F CA -0.664 57.317 58.000 -0.031 0.000 1.135 82 F CB 0.493 39.446 39.000 -0.077 0.000 1.120 82 F HN 0.363 nan 8.300 nan 0.000 0.495 83 L N 5.939 126.671 121.223 -0.818 0.000 2.333 83 L HA 0.338 4.705 4.340 0.044 0.000 0.269 83 L C 0.308 176.509 176.870 -1.116 0.000 1.010 83 L CA -0.400 54.049 54.840 -0.652 0.000 0.818 83 L CB 1.751 43.608 42.059 -0.335 0.000 1.306 83 L HN 0.630 nan 8.230 nan 0.000 0.430 84 H N -0.753 118.026 119.070 -0.484 0.000 2.544 84 H HA 0.257 4.838 4.556 0.042 0.000 0.269 84 H C -0.110 175.129 175.328 -0.150 0.000 0.970 84 H CA 0.399 56.308 56.048 -0.232 0.000 1.219 84 H CB 0.507 30.280 29.762 0.018 0.000 1.421 84 H HN 0.477 nan 8.280 nan 0.000 0.555 85 Q N 0.727 120.481 119.800 -0.077 0.000 2.377 85 Q HA 0.217 4.583 4.340 0.044 0.000 0.279 85 Q C -1.561 174.379 176.000 -0.101 0.000 1.049 85 Q CA -1.041 54.733 55.803 -0.048 0.000 0.825 85 Q CB 2.012 30.750 28.738 -0.000 0.000 1.401 85 Q HN 0.289 nan 8.270 nan 0.000 0.404 86 D N 0.922 121.286 120.400 -0.059 0.000 2.437 86 D HA 0.157 4.823 4.640 0.044 0.000 0.259 86 D C 0.534 176.838 176.300 0.008 0.000 1.118 86 D CA -0.692 53.269 54.000 -0.066 0.000 1.017 86 D CB 0.743 41.504 40.800 -0.065 0.000 1.120 86 D HN 0.454 nan 8.370 nan 0.000 0.541 87 L N -0.191 121.031 121.223 -0.002 0.000 2.217 87 L HA 0.070 4.436 4.340 0.044 0.000 0.211 87 L C 1.953 178.916 176.870 0.155 0.000 1.107 87 L CA 1.591 56.496 54.840 0.110 0.000 0.783 87 L CB -0.721 41.363 42.059 0.041 0.000 0.919 87 L HN 0.595 nan 8.230 nan 0.000 0.442 88 K N 0.204 120.650 120.400 0.077 0.000 2.002 88 K HA -0.266 4.081 4.320 0.044 0.000 0.209 88 K C 2.279 178.934 176.600 0.092 0.000 1.048 88 K CA 2.011 58.343 56.287 0.075 0.000 0.930 88 K CB -0.202 32.318 32.500 0.033 0.000 0.714 88 K HN 0.339 nan 8.250 nan 0.000 0.438 89 K N -0.571 119.886 120.400 0.094 0.000 2.148 89 K HA -0.148 4.198 4.320 0.044 0.000 0.204 89 K C 1.943 178.631 176.600 0.147 0.000 1.050 89 K CA 1.198 57.544 56.287 0.098 0.000 0.942 89 K CB -0.260 32.291 32.500 0.085 0.000 0.724 89 K HN 0.176 nan 8.250 nan 0.000 0.446 90 F N 1.298 121.268 119.950 0.034 0.000 2.186 90 F HA -0.009 4.554 4.527 0.059 0.000 0.299 90 F C 1.889 177.729 175.800 0.068 0.000 1.090 90 F CA 1.336 59.369 58.000 0.055 0.000 1.307 90 F CB -0.101 38.946 39.000 0.078 0.000 1.019 90 F HN -0.011 nan 8.300 nan 0.000 0.489 91 M N -0.158 119.456 119.600 0.023 0.000 2.132 91 M HA -0.201 4.305 4.480 0.044 0.000 0.263 91 M C 1.712 177.963 176.300 -0.082 0.000 1.065 91 M CA 1.754 57.017 55.300 -0.062 0.000 1.122 91 M CB -0.558 32.077 32.600 0.059 0.000 1.365 91 M HN 0.036 nan 8.290 nan 0.000 0.411 92 D N 0.709 121.096 120.400 -0.021 0.000 2.084 92 D HA -0.090 4.577 4.640 0.044 0.000 0.194 92 D C 1.935 178.209 176.300 -0.044 0.000 0.990 92 D CA 1.663 55.654 54.000 -0.014 0.000 0.826 92 D CB -0.397 40.415 40.800 0.020 0.000 0.971 92 D HN 0.301 nan 8.370 nan 0.000 0.453 93 A N 0.141 122.931 122.820 -0.049 0.000 2.042 93 A HA -0.190 4.156 4.320 0.044 0.000 0.222 93 A C 2.238 179.748 177.584 -0.123 0.000 1.167 93 A CA 1.873 53.873 52.037 -0.061 0.000 0.649 93 A CB -0.393 18.589 19.000 -0.030 0.000 0.809 93 A HN 0.168 nan 8.150 nan 0.000 0.457 94 S N -1.708 113.863 115.700 -0.216 0.000 2.540 94 S HA 0.408 4.904 4.470 0.044 0.000 0.218 94 S C 1.930 176.451 174.600 -0.132 0.000 0.977 94 S CA 0.443 58.500 58.200 -0.239 0.000 0.918 94 S CB -0.023 62.911 63.200 -0.443 0.000 0.806 94 S HN 0.787 nan 8.310 nan 0.000 0.496 95 A N 1.856 124.622 122.820 -0.090 0.000 1.915 95 A HA -0.190 4.156 4.320 0.044 0.000 0.220 95 A C 1.912 179.466 177.584 -0.050 0.000 1.198 95 A CA 1.605 53.607 52.037 -0.057 0.000 0.647 95 A CB -0.771 18.207 19.000 -0.036 0.000 0.825 95 A HN 0.436 nan 8.150 nan 0.000 0.456 96 L N -0.345 120.851 121.223 -0.044 0.000 2.042 96 L HA -0.130 4.236 4.340 0.044 0.000 0.210 96 L C 2.568 179.416 176.870 -0.036 0.000 1.076 96 L CA 2.613 57.432 54.840 -0.035 0.000 0.749 96 L CB -0.742 41.301 42.059 -0.027 0.000 0.893 96 L HN 0.677 nan 8.230 nan 0.000 0.432 97 T N -4.416 110.113 114.554 -0.042 0.000 3.040 97 T HA 0.558 4.935 4.350 0.044 0.000 0.266 97 T C 0.857 175.532 174.700 -0.042 0.000 1.005 97 T CA 0.118 62.196 62.100 -0.038 0.000 0.906 97 T CB 0.151 69.000 68.868 -0.031 0.000 1.082 97 T HN 0.452 nan 8.240 nan 0.000 0.531 98 G N 2.076 110.843 108.800 -0.056 0.000 2.819 98 G HA2 -0.136 3.851 3.960 0.044 0.000 0.682 98 G HA3 -0.136 3.851 3.960 0.044 0.000 0.682 98 G C -0.427 174.435 174.900 -0.062 0.000 1.481 98 G CA -0.696 44.369 45.100 -0.059 0.000 0.904 98 G HN 0.652 nan 8.290 nan 0.000 0.563 99 I N 2.094 122.630 120.570 -0.057 0.000 2.683 99 I HA 0.147 4.344 4.170 0.044 0.000 0.286 99 I C -1.495 174.632 176.117 0.016 0.000 1.175 99 I CA -1.162 60.128 61.300 -0.015 0.000 1.429 99 I CB 0.514 38.555 38.000 0.068 0.000 1.371 99 I HN 0.241 nan 8.210 nan 0.000 0.569 100 P HA -0.024 nan 4.420 nan 0.000 0.268 100 P C 0.571 177.885 177.300 0.022 0.000 1.204 100 P CA -0.318 62.789 63.100 0.011 0.000 0.768 100 P CB 0.691 32.393 31.700 0.003 0.000 0.842 101 L N 7.028 128.274 121.223 0.038 0.000 2.051 101 L HA -0.158 4.209 4.340 0.044 0.000 0.214 101 L C -0.925 175.965 176.870 0.034 0.000 1.076 101 L CA 2.603 57.488 54.840 0.075 0.000 0.758 101 L CB -1.920 40.190 42.059 0.085 0.000 0.890 101 L HN 0.413 nan 8.230 nan 0.000 0.433 102 P HA -0.198 nan 4.420 nan 0.000 0.216 102 P C 1.822 179.076 177.300 -0.077 0.000 1.150 102 P CA 1.357 64.421 63.100 -0.059 0.000 0.843 102 P CB -0.050 31.616 31.700 -0.056 0.000 0.787 103 L N -1.411 119.753 121.223 -0.098 0.000 2.162 103 L HA 0.027 4.394 4.340 0.044 0.000 0.205 103 L C 2.121 178.820 176.870 -0.285 0.000 1.086 103 L CA 1.288 55.974 54.840 -0.258 0.000 0.778 103 L CB -0.881 41.039 42.059 -0.230 0.000 0.928 103 L HN -0.144 nan 8.230 nan 0.000 0.446 104 I N -0.281 120.271 120.570 -0.029 0.000 2.163 104 I HA -0.356 3.840 4.170 0.044 0.000 0.243 104 I C 2.523 178.767 176.117 0.211 0.000 1.085 104 I CA 1.702 63.097 61.300 0.158 0.000 1.347 104 I CB -0.372 37.783 38.000 0.258 0.000 1.044 104 I HN 0.294 nan 8.210 nan 0.000 0.408 105 K N 0.510 121.002 120.400 0.153 0.000 2.057 105 K HA -0.211 4.136 4.320 0.044 0.000 0.207 105 K C 2.367 179.112 176.600 0.241 0.000 1.049 105 K CA 1.803 58.184 56.287 0.155 0.000 0.931 105 K CB -0.110 32.300 32.500 -0.151 0.000 0.714 105 K HN 0.169 nan 8.250 nan 0.000 0.440 106 S N -0.544 115.222 115.700 0.109 0.000 2.368 106 S HA -0.146 4.350 4.470 0.044 0.000 0.224 106 S C 1.905 176.697 174.600 0.320 0.000 1.029 106 S CA 0.813 59.105 58.200 0.152 0.000 0.988 106 S CB -0.357 62.860 63.200 0.029 0.000 0.838 106 S HN 0.369 nan 8.310 nan 0.000 0.462 107 Y N 1.245 121.626 120.300 0.135 0.000 2.133 107 Y HA 0.020 4.592 4.550 0.036 0.000 0.287 107 Y C 2.398 178.359 175.900 0.102 0.000 1.134 107 Y CA 0.642 58.803 58.100 0.102 0.000 1.133 107 Y CB -1.456 37.067 38.460 0.105 0.000 0.987 107 Y HN 0.308 nan 8.280 nan 0.000 0.502 108 L N -0.607 120.801 121.223 0.308 0.000 2.043 108 L HA -0.269 4.098 4.340 0.044 0.000 0.212 108 L C 2.267 179.226 176.870 0.148 0.000 1.075 108 L CA 1.678 56.638 54.840 0.199 0.000 0.752 108 L CB -1.140 40.998 42.059 0.131 0.000 0.891 108 L HN 0.142 nan 8.230 nan 0.000 0.432 109 F N -0.125 119.805 119.950 -0.034 0.000 2.146 109 F HA -0.208 4.344 4.527 0.042 0.000 0.298 109 F C 2.493 178.165 175.800 -0.213 0.000 1.096 109 F CA 1.848 59.606 58.000 -0.404 0.000 1.275 109 F CB -0.297 38.483 39.000 -0.367 0.000 1.008 109 F HN 0.217 nan 8.300 nan 0.000 0.480 110 Q N -0.016 119.786 119.800 0.004 0.000 2.046 110 Q HA -0.161 4.205 4.340 0.044 0.000 0.200 110 Q C 2.306 178.253 176.000 -0.090 0.000 0.975 110 Q CA 1.917 57.692 55.803 -0.047 0.000 0.836 110 Q CB -0.288 28.492 28.738 0.071 0.000 0.896 110 Q HN 0.444 nan 8.270 nan 0.000 0.428 111 L N 0.220 121.413 121.223 -0.050 0.000 2.093 111 L HA -0.186 4.181 4.340 0.044 0.000 0.208 111 L C 2.258 179.068 176.870 -0.100 0.000 1.085 111 L CA 0.781 55.588 54.840 -0.056 0.000 0.755 111 L CB -0.409 41.637 42.059 -0.022 0.000 0.904 111 L HN 0.236 nan 8.230 nan 0.000 0.435 112 L N -0.625 120.513 121.223 -0.141 0.000 2.127 112 L HA -0.239 4.127 4.340 0.044 0.000 0.211 112 L C 2.748 179.473 176.870 -0.242 0.000 1.089 112 L CA 1.203 55.938 54.840 -0.174 0.000 0.757 112 L CB -0.378 41.554 42.059 -0.212 0.000 0.899 112 L HN 0.373 nan 8.230 nan 0.000 0.434 113 Q N -0.710 118.903 119.800 -0.311 0.000 2.079 113 Q HA -0.145 4.221 4.340 0.044 0.000 0.200 113 Q C 2.270 178.078 176.000 -0.320 0.000 0.974 113 Q CA 1.456 57.092 55.803 -0.279 0.000 0.840 113 Q CB -0.288 28.311 28.738 -0.231 0.000 0.898 113 Q HN 0.615 nan 8.270 nan 0.000 0.430 114 G N 0.688 109.304 108.800 -0.307 0.000 2.402 114 G HA2 -0.194 3.793 3.960 0.044 0.000 0.216 114 G HA3 -0.194 3.793 3.960 0.044 0.000 0.216 114 G C 1.415 176.111 174.900 -0.340 0.000 1.162 114 G CA 0.316 45.153 45.100 -0.439 0.000 0.777 114 G HN 0.155 nan 8.290 nan 0.000 0.539 115 L N 0.645 121.724 121.223 -0.241 0.000 2.046 115 L HA -0.073 4.294 4.340 0.044 0.000 0.208 115 L C 3.430 180.057 176.870 -0.405 0.000 1.077 115 L CA 1.082 55.695 54.840 -0.378 0.000 0.747 115 L CB -0.495 41.374 42.059 -0.316 0.000 0.896 115 L HN 0.319 nan 8.230 nan 0.000 0.432 116 A N -0.160 122.538 122.820 -0.204 0.000 1.940 116 A HA -0.276 4.071 4.320 0.044 0.000 0.219 116 A C 2.144 179.690 177.584 -0.063 0.000 1.176 116 A CA 1.581 53.570 52.037 -0.080 0.000 0.631 116 A CB -0.772 18.186 19.000 -0.069 0.000 0.814 116 A HN 0.397 nan 8.150 nan 0.000 0.446 117 F N 0.565 120.344 119.950 -0.284 0.000 2.051 117 F HA -0.234 4.318 4.527 0.043 0.000 0.296 117 F C 2.513 178.250 175.800 -0.106 0.000 1.122 117 F CA 1.884 59.745 58.000 -0.232 0.000 1.201 117 F CB -0.800 37.919 39.000 -0.470 0.000 0.978 117 F HN 0.303 nan 8.300 nan 0.000 0.472 118 C N -0.080 119.057 119.300 -0.272 0.000 2.446 118 C HA -0.151 4.335 4.460 0.044 0.000 0.277 118 C C 2.640 177.628 174.990 -0.004 0.000 1.275 118 C CA 1.234 60.090 59.018 -0.269 0.000 1.727 118 C CB -1.882 25.569 27.740 -0.483 0.000 2.010 118 C HN 0.550 nan 8.230 nan 0.000 0.486 119 H N 1.023 120.084 119.070 -0.015 0.000 2.422 119 H HA -0.145 4.437 4.556 0.043 0.000 0.298 119 H C 2.456 177.740 175.328 -0.072 0.000 1.098 119 H CA 1.492 57.550 56.048 0.017 0.000 1.315 119 H CB 0.038 29.827 29.762 0.045 0.000 1.382 119 H HN 0.626 nan 8.280 nan 0.000 0.523 120 S N 0.083 115.748 115.700 -0.060 0.000 2.428 120 S HA -0.135 4.362 4.470 0.044 0.000 0.230 120 S C 1.248 175.628 174.600 -0.366 0.000 1.014 120 S CA 0.828 58.898 58.200 -0.217 0.000 0.957 120 S CB -0.225 62.802 63.200 -0.289 0.000 0.784 120 S HN 0.519 nan 8.310 nan 0.000 0.499 121 H N 1.090 120.022 119.070 -0.229 0.000 2.538 121 H HA 0.455 5.037 4.556 0.043 0.000 0.286 121 H C 0.291 175.571 175.328 -0.079 0.000 1.035 121 H CA -0.120 55.814 56.048 -0.189 0.000 1.169 121 H CB 0.024 29.606 29.762 -0.300 0.000 1.417 121 H HN 0.296 nan 8.280 nan 0.000 0.567 122 R N -0.982 119.542 120.500 0.039 0.000 3.770 122 R HA -0.130 4.236 4.340 0.044 0.000 0.305 122 R C -1.059 175.313 176.300 0.120 0.000 1.184 122 R CA 0.479 56.618 56.100 0.065 0.000 0.823 122 R CB -2.196 28.126 30.300 0.035 0.000 1.285 122 R HN 0.061 nan 8.270 nan 0.000 0.499 123 V N 2.435 122.458 119.914 0.181 0.000 2.370 123 V HA 0.461 4.608 4.120 0.044 0.000 0.283 123 V C 0.625 177.001 176.094 0.470 0.000 1.023 123 V CA -0.660 61.794 62.300 0.256 0.000 0.857 123 V CB 1.370 33.320 31.823 0.213 0.000 0.985 123 V HN 0.196 nan 8.190 nan 0.000 0.443 124 L N 1.872 123.314 121.223 0.366 0.000 2.332 124 L HA 0.655 5.022 4.340 0.044 0.000 0.269 124 L C 1.151 178.040 176.870 0.033 0.000 1.016 124 L CA -0.803 54.248 54.840 0.352 0.000 0.809 124 L CB 0.983 43.180 42.059 0.230 0.000 1.280 124 L HN 0.517 nan 8.230 nan 0.000 0.447 125 H N 0.633 119.488 119.070 -0.357 0.000 2.361 125 H HA 0.073 4.657 4.556 0.046 0.000 0.308 125 H C 1.382 176.570 175.328 -0.233 0.000 1.053 125 H CA 1.293 56.932 56.048 -0.683 0.000 1.377 125 H CB 0.645 29.863 29.762 -0.907 0.000 1.434 125 H HN 0.817 nan 8.280 nan 0.000 0.548 126 R N 0.386 120.939 120.500 0.089 0.000 3.590 126 R HA -0.179 4.188 4.340 0.044 0.000 0.463 126 R C -0.749 175.596 176.300 0.076 0.000 0.657 126 R CA 1.694 57.825 56.100 0.052 0.000 1.512 126 R CB -1.700 28.629 30.300 0.048 0.000 2.154 126 R HN 0.493 nan 8.270 nan 0.000 0.409 127 D N 0.436 120.978 120.400 0.236 0.000 2.940 127 D HA 0.284 4.950 4.640 0.044 0.000 0.366 127 D C -0.119 176.174 176.300 -0.011 0.000 1.446 127 D CA -0.245 53.848 54.000 0.155 0.000 0.780 127 D CB 0.146 41.034 40.800 0.146 0.000 1.206 127 D HN 0.242 nan 8.370 nan 0.000 0.454 128 L N 1.730 122.807 121.223 -0.244 0.000 2.525 128 L HA 0.175 4.542 4.340 0.044 0.000 0.278 128 L C 0.694 177.372 176.870 -0.319 0.000 1.218 128 L CA 0.614 55.184 54.840 -0.449 0.000 0.878 128 L CB 0.283 42.137 42.059 -0.341 0.000 1.127 128 L HN 0.164 nan 8.230 nan 0.000 0.492 129 K N 2.181 122.336 120.400 -0.408 0.000 2.587 129 K HA 0.352 4.699 4.320 0.044 0.000 0.276 129 K C -2.870 173.481 176.600 -0.414 0.000 0.956 129 K CA -1.633 54.294 56.287 -0.599 0.000 0.857 129 K CB 1.601 33.891 32.500 -0.351 0.000 1.431 129 K HN -0.046 nan 8.250 nan 0.000 0.420 130 P HA -0.191 nan 4.420 nan 0.000 0.218 130 P C 0.859 178.081 177.300 -0.129 0.000 1.146 130 P CA 1.448 64.439 63.100 -0.181 0.000 0.820 130 P CB 0.191 31.851 31.700 -0.067 0.000 0.778 131 Q N -1.071 118.652 119.800 -0.130 0.000 2.369 131 Q HA -0.079 4.287 4.340 0.044 0.000 0.206 131 Q C 0.679 176.612 176.000 -0.113 0.000 0.963 131 Q CA 0.958 56.701 55.803 -0.100 0.000 0.894 131 Q CB -0.475 28.211 28.738 -0.087 0.000 0.965 131 Q HN 0.466 nan 8.270 nan 0.000 0.475 132 N N -0.412 118.206 118.700 -0.136 0.000 2.273 132 N HA 0.121 4.888 4.740 0.044 0.000 0.231 132 N C -0.666 174.763 175.510 -0.136 0.000 1.134 132 N CA 0.013 52.992 53.050 -0.119 0.000 0.856 132 N CB 0.217 38.670 38.487 -0.056 0.000 1.068 132 N HN 0.017 nan 8.380 nan 0.000 0.510 133 L N 0.719 121.851 121.223 -0.151 0.000 2.287 133 L HA 0.523 4.889 4.340 0.044 0.000 0.287 133 L C -0.583 176.184 176.870 -0.172 0.000 1.022 133 L CA -0.744 54.001 54.840 -0.158 0.000 0.814 133 L CB 1.483 43.444 42.059 -0.162 0.000 1.217 133 L HN 0.013 nan 8.230 nan 0.000 0.420 134 L N 5.187 126.298 121.223 -0.188 0.000 2.365 134 L HA 0.649 5.016 4.340 0.044 0.000 0.273 134 L C -0.317 176.411 176.870 -0.237 0.000 1.000 134 L CA -0.718 54.001 54.840 -0.202 0.000 0.819 134 L CB 2.402 44.342 42.059 -0.199 0.000 1.284 134 L HN 0.569 nan 8.230 nan 0.000 0.418 135 I N -0.243 120.181 120.570 -0.244 0.000 2.603 135 I HA 0.644 4.840 4.170 0.044 0.000 0.300 135 I C -0.821 175.197 176.117 -0.166 0.000 1.017 135 I CA -0.624 60.513 61.300 -0.272 0.000 1.098 135 I CB 2.032 39.792 38.000 -0.400 0.000 1.279 135 I HN 0.610 nan 8.210 nan 0.000 0.437 136 N N 1.315 119.943 118.700 -0.120 0.000 2.815 136 N HA 0.381 5.147 4.740 0.044 0.000 0.315 136 N C 0.410 175.884 175.510 -0.061 0.000 1.320 136 N CA -0.225 52.792 53.050 -0.055 0.000 0.846 136 N CB 0.546 39.026 38.487 -0.013 0.000 1.344 136 N HN 0.706 nan 8.380 nan 0.000 0.593 137 T N -3.696 110.831 114.554 -0.045 0.000 3.169 137 T HA 0.153 4.529 4.350 0.044 0.000 0.250 137 T C 0.214 174.907 174.700 -0.012 0.000 1.111 137 T CA 0.156 62.231 62.100 -0.041 0.000 1.010 137 T CB -0.238 68.597 68.868 -0.055 0.000 0.984 137 T HN 0.458 nan 8.240 nan 0.000 0.537 138 E N 1.330 121.527 120.200 -0.005 0.000 2.478 138 E HA 0.229 4.605 4.350 0.044 0.000 0.194 138 E C 1.659 178.274 176.600 0.025 0.000 1.045 138 E CA 0.497 56.902 56.400 0.008 0.000 0.868 138 E CB -0.198 29.505 29.700 0.006 0.000 0.885 138 E HN 0.694 nan 8.360 nan 0.000 0.505 139 G N 1.150 109.974 108.800 0.039 0.000 2.132 139 G HA2 -0.252 3.734 3.960 0.044 0.000 0.234 139 G HA3 -0.252 3.734 3.960 0.044 0.000 0.234 139 G C 0.406 175.401 174.900 0.158 0.000 0.989 139 G CA 0.173 45.336 45.100 0.105 0.000 0.676 139 G HN 0.529 nan 8.290 nan 0.000 0.522 140 A N -0.383 122.471 122.820 0.057 0.000 2.304 140 A HA 0.850 5.196 4.320 0.044 0.000 0.301 140 A C 0.080 177.597 177.584 -0.111 0.000 1.132 140 A CA -0.113 51.930 52.037 0.009 0.000 0.819 140 A CB 1.050 20.038 19.000 -0.020 0.000 1.094 140 A HN 1.329 nan 8.150 nan 0.000 0.492 141 I N 0.609 121.076 120.570 -0.171 0.000 2.689 141 I HA 0.585 4.782 4.170 0.044 0.000 0.299 141 I C -0.870 175.145 176.117 -0.170 0.000 1.059 141 I CA -0.701 60.403 61.300 -0.327 0.000 1.055 141 I CB 1.844 39.445 38.000 -0.666 0.000 1.243 141 I HN 0.715 nan 8.210 nan 0.000 0.425 142 K N 6.656 126.963 120.400 -0.155 0.000 2.469 142 K HA 0.511 4.858 4.320 0.044 0.000 0.254 142 K C -1.613 174.957 176.600 -0.051 0.000 0.939 142 K CA -0.753 55.490 56.287 -0.073 0.000 0.812 142 K CB 2.549 35.015 32.500 -0.056 0.000 1.301 142 K HN 0.434 nan 8.250 nan 0.000 0.433 143 L N 2.306 123.550 121.223 0.034 0.000 2.319 143 L HA 0.370 4.736 4.340 0.044 0.000 0.280 143 L C 0.178 177.129 176.870 0.136 0.000 1.099 143 L CA -0.172 54.738 54.840 0.118 0.000 0.828 143 L CB 1.043 43.308 42.059 0.343 0.000 1.150 143 L HN 0.678 nan 8.230 nan 0.000 0.442 144 A N 1.808 124.664 122.820 0.059 0.000 2.306 144 A HA 0.526 4.872 4.320 0.044 0.000 0.330 144 A C 0.156 177.784 177.584 0.073 0.000 1.146 144 A CA -0.499 51.510 52.037 -0.048 0.000 0.827 144 A CB 0.500 19.387 19.000 -0.189 0.000 1.178 144 A HN 0.847 nan 8.150 nan 0.000 0.490 145 D N -1.002 119.314 120.400 -0.141 0.000 2.811 145 D HA -0.175 4.492 4.640 0.044 0.000 0.231 145 D C -0.432 175.789 176.300 -0.133 0.000 1.157 145 D CA 1.122 55.087 54.000 -0.058 0.000 0.716 145 D CB -1.630 39.170 40.800 0.000 0.000 1.077 145 D HN 0.434 nan 8.370 nan 0.000 0.428 146 F N 0.699 120.593 119.950 -0.093 0.000 2.608 146 F HA 0.316 4.869 4.527 0.044 0.000 0.380 146 F C 1.965 177.683 175.800 -0.137 0.000 1.083 146 F CA 1.968 59.874 58.000 -0.157 0.000 1.266 146 F CB 0.615 39.659 39.000 0.075 0.000 1.076 146 F HN 0.222 nan 8.300 nan 0.000 0.574 147 G N 4.315 113.056 108.800 -0.099 0.000 2.245 147 G HA2 -0.333 3.654 3.960 0.044 0.000 0.264 147 G HA3 -0.333 3.654 3.960 0.044 0.000 0.264 147 G C 1.165 175.980 174.900 -0.142 0.000 0.985 147 G CA 0.484 45.577 45.100 -0.011 0.000 0.625 147 G HN 0.644 nan 8.290 nan 0.000 0.536 148 L N 0.137 121.261 121.223 -0.165 0.000 2.131 148 L HA 0.021 4.388 4.340 0.044 0.000 0.210 148 L C 3.280 180.039 176.870 -0.185 0.000 1.092 148 L CA 1.727 56.426 54.840 -0.235 0.000 0.759 148 L CB -0.721 41.379 42.059 0.068 0.000 0.903 148 L HN 0.468 nan 8.230 nan 0.000 0.435 149 A N 0.201 123.018 122.820 -0.005 0.000 1.930 149 A HA -0.224 4.123 4.320 0.044 0.000 0.217 149 A C 2.447 180.065 177.584 0.058 0.000 1.175 149 A CA 1.520 53.642 52.037 0.143 0.000 0.627 149 A CB -0.475 18.592 19.000 0.113 0.000 0.815 149 A HN 0.327 nan 8.150 nan 0.000 0.443 150 R N -0.601 119.883 120.500 -0.027 0.000 2.148 150 R HA 0.045 4.411 4.340 0.044 0.000 0.223 150 R C 2.176 178.386 176.300 -0.150 0.000 1.088 150 R CA 1.073 57.150 56.100 -0.037 0.000 0.985 150 R CB -0.281 30.012 30.300 -0.012 0.000 0.880 150 R HN 0.449 nan 8.270 nan 0.000 0.451 151 A N 0.101 122.713 122.820 -0.348 0.000 1.873 151 A HA -0.083 4.263 4.320 0.044 0.000 0.215 151 A C 1.409 178.633 177.584 -0.600 0.000 1.186 151 A CA 1.164 52.826 52.037 -0.624 0.000 0.616 151 A CB -0.267 18.075 19.000 -1.097 0.000 0.823 151 A HN 0.334 nan 8.150 nan 0.000 0.442 152 F N -1.566 118.279 119.950 -0.175 0.000 2.479 152 F HA 0.494 5.046 4.527 0.043 0.000 0.280 152 F C 1.227 177.055 175.800 0.046 0.000 0.982 152 F CA 0.176 58.079 58.000 -0.160 0.000 1.276 152 F CB -0.428 38.263 39.000 -0.515 0.000 1.137 152 F HN 0.394 nan 8.300 nan 0.000 0.660 153 G N 0.713 109.738 108.800 0.374 0.000 2.952 153 G HA2 0.133 4.119 3.960 0.044 0.000 0.431 153 G HA3 0.133 4.119 3.960 0.044 0.000 0.431 153 G C -1.524 173.562 174.900 0.311 0.000 1.325 153 G CA -0.873 44.401 45.100 0.290 0.000 1.146 153 G HN 0.158 nan 8.290 nan 0.000 0.581 154 V N 5.118 125.162 119.914 0.217 0.000 2.425 154 V HA 0.512 4.658 4.120 0.044 0.000 0.276 154 V C -0.845 175.277 176.094 0.047 0.000 1.017 154 V CA -0.386 61.978 62.300 0.107 0.000 1.062 154 V CB 0.531 32.408 31.823 0.090 0.000 0.997 154 V HN 0.751 nan 8.190 nan 0.000 0.476 155 P HA 0.444 nan 4.420 nan 0.000 0.285 155 P C 0.690 177.972 177.300 -0.031 0.000 1.285 155 P CA -0.548 62.544 63.100 -0.014 0.000 0.854 155 P CB 2.025 33.707 31.700 -0.029 0.000 1.180 156 V N -0.253 119.652 119.914 -0.014 0.000 2.255 156 V HA -0.040 4.106 4.120 0.044 0.000 0.243 156 V C 1.147 177.223 176.094 -0.029 0.000 1.038 156 V CA 1.431 63.720 62.300 -0.018 0.000 1.008 156 V CB -0.665 31.156 31.823 -0.004 0.000 0.645 156 V HN 0.524 nan 8.190 nan 0.000 0.449 157 R N 1.109 121.598 120.500 -0.019 0.000 2.540 157 R HA 0.460 4.826 4.340 0.044 0.000 0.287 157 R C 0.152 176.417 176.300 -0.058 0.000 0.980 157 R CA -0.090 55.994 56.100 -0.026 0.000 0.966 157 R CB 0.632 30.947 30.300 0.026 0.000 1.106 157 R HN 0.491 nan 8.270 nan 0.000 0.480 158 T N -1.701 112.798 114.554 -0.092 0.000 2.754 158 T HA 0.059 4.436 4.350 0.044 0.000 0.286 158 T C 1.571 176.186 174.700 -0.143 0.000 0.997 158 T CA -0.384 61.667 62.100 -0.083 0.000 0.982 158 T CB 0.233 69.066 68.868 -0.058 0.000 1.027 158 T HN 0.685 nan 8.240 nan 0.000 0.529 159 Y N -0.097 120.064 120.300 -0.232 0.000 2.365 159 Y HA -0.061 4.515 4.550 0.043 0.000 0.287 159 Y C 1.866 177.475 175.900 -0.486 0.000 1.162 159 Y CA 1.021 58.957 58.100 -0.274 0.000 1.260 159 Y CB -1.302 37.054 38.460 -0.173 0.000 0.976 159 Y HN 0.692 nan 8.280 nan 0.000 0.548 160 T N -3.283 110.628 114.554 -1.072 0.000 3.145 160 T HA 0.166 4.543 4.350 0.044 0.000 0.255 160 T C 0.135 174.482 174.700 -0.589 0.000 1.039 160 T CA 0.230 61.769 62.100 -0.935 0.000 0.928 160 T CB -0.585 67.807 68.868 -0.794 0.000 1.029 160 T HN 0.728 nan 8.240 nan 0.000 0.554 161 H N -0.588 118.375 119.070 -0.177 0.000 3.415 161 H HA -0.143 4.439 4.556 0.043 0.000 0.213 161 H C 0.275 175.541 175.328 -0.103 0.000 1.091 161 H CA 1.053 57.036 56.048 -0.109 0.000 1.182 161 H CB -1.797 27.911 29.762 -0.090 0.000 1.160 161 H HN 0.651 nan 8.280 nan 0.000 0.319 162 E N 2.055 122.202 120.200 -0.088 0.000 2.480 162 E HA 0.207 4.584 4.350 0.044 0.000 0.258 162 E C 0.109 176.669 176.600 -0.067 0.000 0.984 162 E CA 0.035 56.387 56.400 -0.080 0.000 0.930 162 E CB 0.672 30.305 29.700 -0.110 0.000 0.936 162 E HN 0.116 nan 8.360 nan 0.000 0.466 163 V N 5.441 125.320 119.914 -0.058 0.000 2.521 163 V HA -0.006 4.141 4.120 0.044 0.000 0.286 163 V C 0.455 176.494 176.094 -0.092 0.000 1.034 163 V CA -0.298 61.966 62.300 -0.059 0.000 1.045 163 V CB 1.119 32.914 31.823 -0.046 0.000 0.974 163 V HN 0.437 nan 8.190 nan 0.000 0.480 164 V N 4.876 124.740 119.914 -0.084 0.000 2.686 164 V HA 0.220 4.366 4.120 0.044 0.000 0.295 164 V C 0.858 176.885 176.094 -0.112 0.000 1.055 164 V CA -0.283 61.958 62.300 -0.099 0.000 1.050 164 V CB 1.670 33.443 31.823 -0.083 0.000 0.984 164 V HN 1.077 nan 8.190 nan 0.000 0.482 165 T N 3.108 117.570 114.554 -0.153 0.000 2.884 165 T HA 0.415 4.791 4.350 0.044 0.000 0.298 165 T C 0.674 175.337 174.700 -0.063 0.000 0.998 165 T CA -0.479 61.480 62.100 -0.235 0.000 1.124 165 T CB 0.604 69.200 68.868 -0.453 0.000 0.931 165 T HN 0.414 nan 8.240 nan 0.000 0.531 166 L N 0.756 121.983 121.223 0.006 0.000 2.585 166 L HA 0.209 4.575 4.340 0.044 0.000 0.226 166 L C 1.730 178.721 176.870 0.202 0.000 1.113 166 L CA -0.412 54.489 54.840 0.101 0.000 0.876 166 L CB -0.321 41.791 42.059 0.088 0.000 1.072 166 L HN 0.674 nan 8.230 nan 0.000 0.468 167 W N 0.340 121.559 121.300 -0.137 0.000 2.331 167 W HA -0.205 4.447 4.660 -0.014 0.000 0.291 167 W C 1.599 177.863 176.519 -0.424 0.000 1.214 167 W CA 0.776 57.891 57.345 -0.382 0.000 1.228 167 W CB -0.995 28.018 29.460 -0.746 0.000 1.135 167 W HN 0.226 nan 8.180 nan 0.000 0.537 168 Y N -1.176 119.349 120.300 0.374 0.000 2.584 168 Y HA 0.287 4.853 4.550 0.026 0.000 0.254 168 Y C 1.104 177.208 175.900 0.340 0.000 1.177 168 Y CA -0.803 57.504 58.100 0.346 0.000 1.216 168 Y CB -0.452 38.140 38.460 0.220 0.000 1.172 168 Y HN -0.319 nan 8.280 nan 0.000 0.529 169 R N 1.919 122.601 120.500 0.304 0.000 2.298 169 R HA 0.553 4.919 4.340 0.044 0.000 0.310 169 R C 0.181 176.425 176.300 -0.092 0.000 1.068 169 R CA -0.255 55.912 56.100 0.112 0.000 0.957 169 R CB 0.426 30.742 30.300 0.028 0.000 1.003 169 R HN 0.244 nan 8.270 nan 0.000 0.454 170 A N 6.476 129.096 122.820 -0.334 0.000 2.498 170 A HA 0.176 4.522 4.320 0.044 0.000 0.239 170 A C -1.578 175.627 177.584 -0.632 0.000 1.068 170 A CA -1.213 50.237 52.037 -0.979 0.000 0.766 170 A CB 0.152 18.822 19.000 -0.551 0.000 1.003 170 A HN 0.727 nan 8.150 nan 0.000 0.497 171 P HA -0.189 nan 4.420 nan 0.000 0.218 171 P C 1.116 178.497 177.300 0.134 0.000 1.149 171 P CA 1.481 64.476 63.100 -0.176 0.000 0.817 171 P CB 0.033 31.778 31.700 0.074 0.000 0.785 172 E N 0.637 120.962 120.200 0.208 0.000 2.153 172 E HA -0.159 4.217 4.350 0.044 0.000 0.194 172 E C 2.077 178.778 176.600 0.168 0.000 0.988 172 E CA 1.099 57.708 56.400 0.348 0.000 0.811 172 E CB -1.236 28.691 29.700 0.378 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.466 173 I N 0.993 121.583 120.570 0.033 0.000 2.233 173 I HA -0.210 3.987 4.170 0.044 0.000 0.243 173 I C 2.697 178.824 176.117 0.017 0.000 1.093 173 I CA 0.733 62.032 61.300 -0.002 0.000 1.380 173 I CB -0.212 37.667 38.000 -0.203 0.000 1.067 173 I HN 0.004 nan 8.210 nan 0.000 0.413 174 L N 0.205 121.415 121.223 -0.021 0.000 2.191 174 L HA -0.183 4.183 4.340 0.044 0.000 0.212 174 L C 1.948 178.835 176.870 0.029 0.000 1.103 174 L CA 1.141 55.966 54.840 -0.025 0.000 0.769 174 L CB -0.301 41.709 42.059 -0.081 0.000 0.908 174 L HN 0.290 nan 8.230 nan 0.000 0.438 175 L N -0.356 120.918 121.223 0.085 0.000 2.645 175 L HA 0.167 4.533 4.340 0.044 0.000 0.234 175 L C 1.332 178.260 176.870 0.097 0.000 1.165 175 L CA 0.364 55.278 54.840 0.123 0.000 0.944 175 L CB -0.335 41.811 42.059 0.146 0.000 1.149 175 L HN 0.415 nan 8.230 nan 0.000 0.446 176 G N -0.688 108.162 108.800 0.084 0.000 2.148 176 G HA2 -0.329 3.658 3.960 0.044 0.000 0.254 176 G HA3 -0.329 3.658 3.960 0.044 0.000 0.254 176 G C 0.402 175.346 174.900 0.074 0.000 0.981 176 G CA 0.071 45.213 45.100 0.070 0.000 0.670 176 G HN 0.386 nan 8.290 nan 0.000 0.528 177 C N 1.702 121.074 119.300 0.121 0.000 2.638 177 C HA 0.391 4.878 4.460 0.044 0.000 0.410 177 C C 2.169 177.209 174.990 0.083 0.000 1.404 177 C CA 0.384 59.481 59.018 0.133 0.000 1.651 177 C CB -0.089 27.784 27.740 0.222 0.000 2.495 177 C HN 0.505 nan 8.230 nan 0.000 0.606 178 K N 4.132 124.454 120.400 -0.131 0.000 2.155 178 K HA -0.060 4.286 4.320 0.044 0.000 0.203 178 K C -0.310 175.779 176.600 -0.852 0.000 1.052 178 K CA 1.414 57.386 56.287 -0.524 0.000 0.948 178 K CB -0.036 31.979 32.500 -0.809 0.000 0.728 178 K HN 0.757 nan 8.250 nan 0.000 0.448 179 Y N 0.789 120.995 120.300 -0.156 0.000 2.402 179 Y HA 0.253 4.829 4.550 0.044 0.000 0.332 179 Y C -0.380 175.516 175.900 -0.006 0.000 0.960 179 Y CA -1.224 56.765 58.100 -0.185 0.000 1.228 179 Y CB 0.472 38.888 38.460 -0.073 0.000 1.120 179 Y HN -0.074 nan 8.280 nan 0.000 0.491 180 Y N 1.766 122.159 120.300 0.154 0.000 2.336 180 Y HA 0.368 4.946 4.550 0.047 0.000 0.335 180 Y C 0.903 176.859 175.900 0.094 0.000 1.046 180 Y CA -0.969 57.194 58.100 0.104 0.000 1.198 180 Y CB 0.992 39.495 38.460 0.072 0.000 1.182 180 Y HN 0.550 nan 8.280 nan 0.000 0.502 181 S N -0.323 115.511 115.700 0.224 0.000 2.707 181 S HA 0.095 4.591 4.470 0.044 0.000 0.276 181 S C 1.231 175.860 174.600 0.048 0.000 1.179 181 S CA -0.208 58.056 58.200 0.107 0.000 0.992 181 S CB 1.226 64.471 63.200 0.076 0.000 1.030 181 S HN 0.804 nan 8.310 nan 0.000 0.554 182 T N -2.091 112.404 114.554 -0.100 0.000 2.946 182 T HA -0.071 4.305 4.350 0.044 0.000 0.271 182 T C 1.744 176.350 174.700 -0.157 0.000 1.104 182 T CA 1.008 62.887 62.100 -0.370 0.000 1.114 182 T CB -0.929 67.391 68.868 -0.914 0.000 0.867 182 T HN 0.897 nan 8.240 nan 0.000 0.513 183 A N 1.647 124.460 122.820 -0.012 0.000 2.121 183 A HA 0.161 4.507 4.320 0.044 0.000 0.218 183 A C 2.630 180.309 177.584 0.159 0.000 1.154 183 A CA 1.225 53.313 52.037 0.085 0.000 0.679 183 A CB -0.922 18.128 19.000 0.084 0.000 0.795 183 A HN 0.762 nan 8.150 nan 0.000 0.458 184 V N -1.926 118.063 119.914 0.125 0.000 2.407 184 V HA -0.205 3.942 4.120 0.044 0.000 0.248 184 V C 1.635 177.859 176.094 0.217 0.000 1.055 184 V CA 2.363 64.742 62.300 0.131 0.000 1.049 184 V CB -0.765 31.074 31.823 0.028 0.000 0.662 184 V HN 0.406 nan 8.190 nan 0.000 0.455 185 D N 0.459 120.994 120.400 0.226 0.000 2.183 185 D HA -0.027 4.639 4.640 0.044 0.000 0.203 185 D C 2.203 178.654 176.300 0.251 0.000 0.969 185 D CA 1.204 55.352 54.000 0.246 0.000 0.842 185 D CB -0.064 40.946 40.800 0.350 0.000 0.957 185 D HN 0.412 nan 8.370 nan 0.000 0.484 186 I N 0.800 121.538 120.570 0.279 0.000 2.179 186 I HA -0.216 3.981 4.170 0.044 0.000 0.242 186 I C 2.361 178.617 176.117 0.231 0.000 1.088 186 I CA 0.697 62.136 61.300 0.231 0.000 1.357 186 I CB -1.226 36.903 38.000 0.215 0.000 1.051 186 I HN 0.255 nan 8.210 nan 0.000 0.409 187 W N 2.028 123.393 121.300 0.108 0.000 2.301 187 W HA -0.301 4.385 4.660 0.044 0.000 0.325 187 W C 2.610 179.222 176.519 0.156 0.000 1.250 187 W CA 2.349 59.762 57.345 0.113 0.000 1.261 187 W CB -0.640 28.874 29.460 0.090 0.000 1.157 187 W HN 0.116 nan 8.180 nan 0.000 0.473 188 S N 1.090 117.070 115.700 0.467 0.000 2.359 188 S HA -0.233 4.263 4.470 0.044 0.000 0.224 188 S C 1.696 176.415 174.600 0.198 0.000 1.035 188 S CA 1.560 59.986 58.200 0.377 0.000 1.018 188 S CB -0.939 62.423 63.200 0.270 0.000 0.876 188 S HN 0.222 nan 8.310 nan 0.000 0.448 189 L N 2.081 123.386 121.223 0.137 0.000 2.083 189 L HA 0.016 4.383 4.340 0.044 0.000 0.209 189 L C 2.247 179.194 176.870 0.128 0.000 1.083 189 L CA 1.791 56.690 54.840 0.098 0.000 0.752 189 L CB -1.478 40.633 42.059 0.087 0.000 0.899 189 L HN 0.323 nan 8.230 nan 0.000 0.433 190 G N -1.482 107.366 108.800 0.081 0.000 2.421 190 G HA2 -0.269 3.717 3.960 0.044 0.000 0.216 190 G HA3 -0.269 3.717 3.960 0.044 0.000 0.216 190 G C 1.670 176.570 174.900 0.002 0.000 1.171 190 G CA 0.956 46.085 45.100 0.048 0.000 0.775 190 G HN 0.511 nan 8.290 nan 0.000 0.543 191 C N 0.471 119.744 119.300 -0.045 0.000 2.401 191 C HA -0.036 4.451 4.460 0.044 0.000 0.276 191 C C 2.825 177.904 174.990 0.148 0.000 1.233 191 C CA 0.604 59.636 59.018 0.024 0.000 1.753 191 C CB -0.984 26.904 27.740 0.247 0.000 2.029 191 C HN 0.465 nan 8.230 nan 0.000 0.478 192 I N -0.517 120.182 120.570 0.215 0.000 2.333 192 I HA -0.118 4.078 4.170 0.044 0.000 0.246 192 I C 2.459 178.704 176.117 0.213 0.000 1.106 192 I CA 1.086 62.498 61.300 0.188 0.000 1.411 192 I CB -0.610 37.423 38.000 0.056 0.000 1.082 192 I HN 0.220 nan 8.210 nan 0.000 0.420 193 F N 2.623 122.591 119.950 0.030 0.000 2.043 193 F HA -0.335 4.217 4.527 0.042 0.000 0.297 193 F C 2.524 178.304 175.800 -0.033 0.000 1.118 193 F CA 1.607 59.618 58.000 0.018 0.000 1.202 193 F CB -0.931 38.065 39.000 -0.008 0.000 0.965 193 F HN 0.047 nan 8.300 nan 0.000 0.482 194 A N -0.325 122.366 122.820 -0.214 0.000 1.908 194 A HA -0.255 4.092 4.320 0.044 0.000 0.218 194 A C 2.283 179.726 177.584 -0.236 0.000 1.181 194 A CA 1.803 53.607 52.037 -0.389 0.000 0.627 194 A CB -1.088 17.656 19.000 -0.427 0.000 0.818 194 A HN 0.593 nan 8.150 nan 0.000 0.445 195 E N -0.873 119.267 120.200 -0.100 0.000 2.153 195 E HA -0.167 4.210 4.350 0.044 0.000 0.194 195 E C 2.044 178.647 176.600 0.005 0.000 0.988 195 E CA 1.203 57.584 56.400 -0.032 0.000 0.811 195 E CB -0.157 29.600 29.700 0.095 0.000 0.746 195 E HN 0.681 nan 8.360 nan 0.000 0.466 196 M N -0.344 119.291 119.600 0.058 0.000 2.156 196 M HA -0.135 4.372 4.480 0.044 0.000 0.264 196 M C 2.270 178.591 176.300 0.036 0.000 1.067 196 M CA 0.872 56.232 55.300 0.100 0.000 1.131 196 M CB 0.095 32.825 32.600 0.217 0.000 1.368 196 M HN 0.068 nan 8.290 nan 0.000 0.416 197 V N 0.212 120.106 119.914 -0.033 0.000 2.307 197 V HA -0.204 3.942 4.120 0.044 0.000 0.245 197 V C 2.499 178.528 176.094 -0.108 0.000 1.045 197 V CA 2.309 64.556 62.300 -0.089 0.000 1.024 197 V CB -1.070 30.617 31.823 -0.226 0.000 0.651 197 V HN 0.614 nan 8.190 nan 0.000 0.449 198 T N -2.826 111.643 114.554 -0.142 0.000 3.065 198 T HA 0.042 4.418 4.350 0.044 0.000 0.252 198 T C 1.042 175.680 174.700 -0.103 0.000 1.099 198 T CA 0.220 62.236 62.100 -0.141 0.000 1.063 198 T CB -0.123 68.629 68.868 -0.194 0.000 0.948 198 T HN 0.505 nan 8.240 nan 0.000 0.506 199 R N -0.029 120.427 120.500 -0.074 0.000 3.770 199 R HA -0.119 4.247 4.340 0.044 0.000 0.305 199 R C -0.100 176.165 176.300 -0.057 0.000 1.184 199 R CA 0.560 56.630 56.100 -0.050 0.000 0.823 199 R CB -2.064 28.207 30.300 -0.048 0.000 1.285 199 R HN 0.474 nan 8.270 nan 0.000 0.499 200 R N -0.125 120.324 120.500 -0.085 0.000 2.535 200 R HA 0.505 4.872 4.340 0.044 0.000 0.274 200 R C -0.870 175.335 176.300 -0.159 0.000 1.090 200 R CA 0.009 56.038 56.100 -0.117 0.000 0.930 200 R CB 1.622 31.831 30.300 -0.153 0.000 1.223 200 R HN 0.208 nan 8.270 nan 0.000 0.441 201 A N 3.436 126.153 122.820 -0.171 0.000 2.565 201 A HA -0.032 4.315 4.320 0.044 0.000 0.237 201 A C 1.067 178.406 177.584 -0.408 0.000 1.053 201 A CA -0.097 51.792 52.037 -0.245 0.000 0.755 201 A CB 0.218 18.959 19.000 -0.432 0.000 0.980 201 A HN 0.732 nan 8.150 nan 0.000 0.506 202 L N 2.153 123.099 121.223 -0.460 0.000 1.976 202 L HA 0.021 4.387 4.340 0.044 0.000 0.209 202 L C 0.386 176.729 176.870 -0.879 0.000 1.071 202 L CA 2.070 56.441 54.840 -0.781 0.000 0.746 202 L CB -0.486 40.952 42.059 -1.035 0.000 0.890 202 L HN 0.645 nan 8.230 nan 0.000 0.432 203 F N 0.555 120.296 119.950 -0.350 0.000 2.550 203 F HA 0.374 4.932 4.527 0.052 0.000 0.348 203 F C -2.021 173.430 175.800 -0.581 0.000 1.219 203 F CA -2.641 55.154 58.000 -0.342 0.000 1.203 203 F CB 0.204 39.110 39.000 -0.157 0.000 1.436 203 F HN 0.049 nan 8.300 nan 0.000 0.541 204 P HA 0.125 nan 4.420 nan 0.000 0.225 204 P C 0.648 177.590 177.300 -0.598 0.000 1.768 204 P CA 0.250 62.424 63.100 -1.543 0.000 0.943 204 P CB 0.200 31.004 31.700 -1.493 0.000 1.936 205 G N 1.872 110.553 108.800 -0.197 0.000 2.491 205 G HA2 0.150 4.136 3.960 0.044 0.000 0.242 205 G HA3 0.150 4.136 3.960 0.044 0.000 0.242 205 G C 0.376 175.395 174.900 0.198 0.000 1.266 205 G CA -0.359 44.751 45.100 0.017 0.000 0.844 205 G HN 0.303 nan 8.290 nan 0.000 0.571 206 D N -1.545 118.921 120.400 0.110 0.000 2.538 206 D HA 0.220 4.887 4.640 0.044 0.000 0.231 206 D C 0.452 176.779 176.300 0.044 0.000 1.229 206 D CA 0.045 54.115 54.000 0.116 0.000 0.828 206 D CB 0.085 40.944 40.800 0.098 0.000 1.035 206 D HN 0.532 nan 8.370 nan 0.000 0.495 207 S N -1.706 114.002 115.700 0.014 0.000 2.611 207 S HA 0.208 4.704 4.470 0.044 0.000 0.270 207 S C 0.291 174.851 174.600 -0.067 0.000 1.131 207 S CA -0.775 57.408 58.200 -0.028 0.000 0.826 207 S CB 1.116 64.290 63.200 -0.043 0.000 1.095 207 S HN -0.130 nan 8.310 nan 0.000 0.461 208 E N -0.041 120.106 120.200 -0.088 0.000 2.106 208 E HA -0.059 4.318 4.350 0.044 0.000 0.192 208 E C 1.486 177.947 176.600 -0.233 0.000 0.984 208 E CA 1.246 57.573 56.400 -0.122 0.000 0.806 208 E CB -0.176 29.469 29.700 -0.093 0.000 0.750 208 E HN 0.562 nan 8.360 nan 0.000 0.458 209 I N 1.462 121.862 120.570 -0.282 0.000 2.500 209 I HA -0.176 4.020 4.170 0.044 0.000 0.252 209 I C 1.852 177.632 176.117 -0.563 0.000 1.142 209 I CA 1.207 62.185 61.300 -0.537 0.000 1.451 209 I CB 0.035 37.741 38.000 -0.489 0.000 1.093 209 I HN -0.056 nan 8.210 nan 0.000 0.430 210 D N -0.643 119.593 120.400 -0.273 0.000 2.144 210 D HA -0.257 4.410 4.640 0.044 0.000 0.200 210 D C 2.125 178.327 176.300 -0.162 0.000 0.978 210 D CA 1.065 54.974 54.000 -0.152 0.000 0.833 210 D CB 0.051 40.811 40.800 -0.067 0.000 0.961 210 D HN 0.283 nan 8.370 nan 0.000 0.470 211 Q N -0.423 119.271 119.800 -0.176 0.000 2.046 211 Q HA -0.053 4.313 4.340 0.044 0.000 0.200 211 Q C 1.918 177.744 176.000 -0.289 0.000 0.975 211 Q CA 0.913 56.621 55.803 -0.158 0.000 0.836 211 Q CB -0.566 28.119 28.738 -0.088 0.000 0.896 211 Q HN 0.271 nan 8.270 nan 0.000 0.428 212 L N -0.364 120.602 121.223 -0.429 0.000 2.042 212 L HA -0.140 4.227 4.340 0.044 0.000 0.210 212 L C 2.004 178.394 176.870 -0.801 0.000 1.076 212 L CA 1.771 56.175 54.840 -0.725 0.000 0.749 212 L CB -1.039 40.458 42.059 -0.936 0.000 0.893 212 L HN 0.304 nan 8.230 nan 0.000 0.432 213 F N -0.417 119.129 119.950 -0.674 0.000 2.367 213 F HA 0.001 4.553 4.527 0.042 0.000 0.298 213 F C 2.557 178.043 175.800 -0.523 0.000 1.094 213 F CA 0.487 58.149 58.000 -0.562 0.000 1.409 213 F CB -0.715 38.117 39.000 -0.280 0.000 1.064 213 F HN 0.132 nan 8.300 nan 0.000 0.528 214 R N 0.009 120.391 120.500 -0.196 0.000 2.090 214 R HA -0.077 4.289 4.340 0.044 0.000 0.228 214 R C 2.224 178.430 176.300 -0.157 0.000 1.110 214 R CA 1.171 57.177 56.100 -0.155 0.000 0.973 214 R CB -0.346 29.926 30.300 -0.047 0.000 0.869 214 R HN 0.226 nan 8.270 nan 0.000 0.440 215 I N -0.027 120.316 120.570 -0.379 0.000 2.179 215 I HA -0.267 3.929 4.170 0.044 0.000 0.242 215 I C 1.714 177.914 176.117 0.137 0.000 1.088 215 I CA 1.099 62.084 61.300 -0.525 0.000 1.357 215 I CB -0.233 37.528 38.000 -0.399 0.000 1.051 215 I HN 0.048 nan 8.210 nan 0.000 0.409 216 F N 1.332 121.271 119.950 -0.018 0.000 2.161 216 F HA -0.170 4.384 4.527 0.045 0.000 0.300 216 F C 2.683 178.473 175.800 -0.018 0.000 1.089 216 F CA 1.290 59.360 58.000 0.117 0.000 1.282 216 F CB -1.124 37.997 39.000 0.202 0.000 1.010 216 F HN 0.011 nan 8.300 nan 0.000 0.485 217 R N -0.708 119.663 120.500 -0.214 0.000 2.075 217 R HA -0.103 4.263 4.340 0.044 0.000 0.232 217 R C 2.158 178.423 176.300 -0.059 0.000 1.126 217 R CA 1.890 57.734 56.100 -0.427 0.000 0.963 217 R CB -0.786 29.105 30.300 -0.681 0.000 0.858 217 R HN 0.184 nan 8.270 nan 0.000 0.435 218 T N 1.092 115.680 114.554 0.056 0.000 2.737 218 T HA -0.013 4.363 4.350 0.044 0.000 0.265 218 T C 1.564 176.373 174.700 0.183 0.000 1.038 218 T CA 0.968 63.148 62.100 0.132 0.000 1.144 218 T CB 0.059 69.111 68.868 0.306 0.000 0.866 218 T HN 0.130 nan 8.240 nan 0.000 0.434 219 L N 0.326 121.706 121.223 0.261 0.000 2.693 219 L HA 0.380 4.747 4.340 0.044 0.000 0.235 219 L C 1.005 178.121 176.870 0.411 0.000 1.127 219 L CA -0.383 54.643 54.840 0.310 0.000 0.914 219 L CB -0.322 41.865 42.059 0.214 0.000 1.193 219 L HN 0.418 nan 8.230 nan 0.000 0.502 220 G N 0.702 109.713 108.800 0.351 0.000 2.862 220 G HA2 -0.208 3.779 3.960 0.044 0.000 0.686 220 G HA3 -0.208 3.779 3.960 0.044 0.000 0.686 220 G C -0.123 174.893 174.900 0.194 0.000 1.134 220 G CA -0.697 44.579 45.100 0.294 0.000 0.791 220 G HN 0.027 nan 8.290 nan 0.000 0.592 221 T N 5.325 119.897 114.554 0.029 0.000 2.829 221 T HA 0.396 4.772 4.350 0.044 0.000 0.293 221 T C -1.201 173.258 174.700 -0.402 0.000 0.970 221 T CA 0.310 62.147 62.100 -0.438 0.000 1.168 221 T CB 0.822 69.522 68.868 -0.281 0.000 0.911 221 T HN 0.659 nan 8.240 nan 0.000 0.535 222 P HA 0.156 nan 4.420 nan 0.000 0.266 222 P C -0.698 176.486 177.300 -0.194 0.000 1.195 222 P CA -0.155 62.639 63.100 -0.510 0.000 0.768 222 P CB 0.686 31.980 31.700 -0.677 0.000 0.838 223 D N 0.740 121.094 120.400 -0.076 0.000 2.758 223 D HA 0.174 4.840 4.640 0.044 0.000 0.279 223 D C 0.802 177.079 176.300 -0.038 0.000 1.111 223 D CA -0.544 53.420 54.000 -0.059 0.000 1.109 223 D CB 0.174 40.960 40.800 -0.024 0.000 1.428 223 D HN 0.122 nan 8.370 nan 0.000 0.586 224 E N -0.481 119.684 120.200 -0.058 0.000 2.268 224 E HA -0.019 4.357 4.350 0.044 0.000 0.195 224 E C 1.994 178.609 176.600 0.026 0.000 0.995 224 E CA 0.389 56.767 56.400 -0.035 0.000 0.836 224 E CB -0.069 29.594 29.700 -0.061 0.000 0.763 224 E HN 0.306 nan 8.360 nan 0.000 0.491 225 V N 1.322 121.256 119.914 0.033 0.000 2.237 225 V HA -0.219 3.928 4.120 0.044 0.000 0.245 225 V C 2.628 178.771 176.094 0.081 0.000 1.046 225 V CA 2.007 64.336 62.300 0.048 0.000 1.007 225 V CB -0.738 31.111 31.823 0.043 0.000 0.638 225 V HN 0.262 nan 8.190 nan 0.000 0.445 226 V N -4.191 115.792 119.914 0.116 0.000 2.788 226 V HA 0.026 4.172 4.120 0.044 0.000 0.251 226 V C 0.756 176.988 176.094 0.231 0.000 1.068 226 V CA 0.672 63.066 62.300 0.156 0.000 1.090 226 V CB 0.007 31.955 31.823 0.209 0.000 0.710 226 V HN 0.601 nan 8.190 nan 0.000 0.467 227 W N 2.399 123.703 121.300 0.006 0.000 2.481 227 W HA 0.612 5.298 4.660 0.043 0.000 0.285 227 W C -3.324 173.176 176.519 -0.033 0.000 1.017 227 W CA -3.401 53.947 57.345 0.006 0.000 1.499 227 W CB 0.924 30.381 29.460 -0.005 0.000 1.381 227 W HN 0.126 nan 8.180 nan 0.000 0.390 228 P HA 0.232 nan 4.420 nan 0.000 0.263 228 P C 0.818 178.145 177.300 0.046 0.000 1.195 228 P CA 1.928 65.100 63.100 0.120 0.000 0.762 228 P CB 0.708 32.477 31.700 0.116 0.000 0.799 229 G N 1.969 110.705 108.800 -0.105 0.000 2.157 229 G HA2 -0.281 3.705 3.960 0.044 0.000 0.248 229 G HA3 -0.281 3.705 3.960 0.044 0.000 0.248 229 G C 0.885 175.544 174.900 -0.402 0.000 0.979 229 G CA 0.086 45.080 45.100 -0.178 0.000 0.650 229 G HN 0.491 nan 8.290 nan 0.000 0.529 230 V N 1.447 120.986 119.914 -0.626 0.000 2.323 230 V HA -0.088 4.059 4.120 0.044 0.000 0.244 230 V C 3.117 178.691 176.094 -0.867 0.000 1.041 230 V CA 3.748 65.469 62.300 -0.965 0.000 1.025 230 V CB -0.514 30.662 31.823 -1.078 0.000 0.656 230 V HN 1.041 nan 8.190 nan 0.000 0.451 231 T N -2.984 111.020 114.554 -0.916 0.000 2.897 231 T HA -0.126 4.250 4.350 0.044 0.000 0.271 231 T C 1.576 175.956 174.700 -0.533 0.000 1.084 231 T CA 1.701 63.091 62.100 -1.184 0.000 1.123 231 T CB -0.390 68.072 68.868 -0.676 0.000 0.865 231 T HN 0.408 nan 8.240 nan 0.000 0.496 232 S N 0.821 116.317 115.700 -0.340 0.000 2.614 232 S HA 0.430 4.926 4.470 0.044 0.000 0.230 232 S C 0.399 174.934 174.600 -0.110 0.000 0.952 232 S CA -0.401 57.702 58.200 -0.161 0.000 0.949 232 S CB -0.334 62.792 63.200 -0.122 0.000 0.786 232 S HN 0.510 nan 8.310 nan 0.000 0.478 233 M N 1.851 121.372 119.600 -0.131 0.000 2.249 233 M HA 0.223 4.730 4.480 0.044 0.000 0.351 233 M C -1.675 174.644 176.300 0.032 0.000 1.180 233 M CA -2.180 53.086 55.300 -0.057 0.000 1.127 233 M CB 0.621 33.150 32.600 -0.118 0.000 1.546 233 M HN -0.135 nan 8.290 nan 0.000 0.461 234 P HA -0.203 nan 4.420 nan 0.000 0.218 234 P C 0.054 177.380 177.300 0.043 0.000 1.154 234 P CA 1.563 64.681 63.100 0.030 0.000 0.872 234 P CB 0.157 31.871 31.700 0.024 0.000 0.790 235 D N -3.387 117.059 120.400 0.076 0.000 2.463 235 D HA 0.065 4.732 4.640 0.044 0.000 0.224 235 D C -0.017 176.360 176.300 0.129 0.000 1.174 235 D CA -0.296 53.753 54.000 0.082 0.000 0.829 235 D CB -0.488 40.367 40.800 0.092 0.000 0.993 235 D HN 0.232 nan 8.370 nan 0.000 0.497 236 Y N 2.173 122.470 120.300 -0.004 0.000 2.299 236 Y HA 0.228 4.804 4.550 0.043 0.000 0.326 236 Y C -0.144 175.550 175.900 -0.343 0.000 1.164 236 Y CA -0.207 57.858 58.100 -0.059 0.000 1.234 236 Y CB 0.652 39.089 38.460 -0.039 0.000 1.219 236 Y HN -0.320 nan 8.280 nan 0.000 0.497 237 K N 7.096 126.543 120.400 -1.588 0.000 2.541 237 K HA 0.246 4.593 4.320 0.044 0.000 0.250 237 K C -2.611 173.293 176.600 -1.160 0.000 0.950 237 K CA -1.834 53.791 56.287 -1.104 0.000 0.805 237 K CB 1.867 33.843 32.500 -0.873 0.000 1.166 237 K HN 0.360 nan 8.250 nan 0.000 0.430 238 P HA -0.248 nan 4.420 nan 0.000 0.217 238 P C 1.157 178.339 177.300 -0.197 0.000 1.148 238 P CA 1.508 64.506 63.100 -0.169 0.000 0.834 238 P CB 0.135 31.808 31.700 -0.044 0.000 0.783 239 S N -2.631 112.920 115.700 -0.248 0.000 2.547 239 S HA -0.080 4.417 4.470 0.044 0.000 0.235 239 S C 0.642 175.217 174.600 -0.042 0.000 0.980 239 S CA -0.005 58.112 58.200 -0.138 0.000 0.941 239 S CB -1.242 61.890 63.200 -0.113 0.000 0.763 239 S HN -0.117 nan 8.310 nan 0.000 0.532 240 F N 3.678 123.570 119.950 -0.096 0.000 2.629 240 F HA 0.284 4.839 4.527 0.047 0.000 0.377 240 F C -1.920 173.754 175.800 -0.209 0.000 1.101 240 F CA -2.515 55.478 58.000 -0.012 0.000 1.301 240 F CB -0.795 38.251 39.000 0.078 0.000 1.062 240 F HN 0.064 nan 8.300 nan 0.000 0.583 241 P HA 0.091 nan 4.420 nan 0.000 0.269 241 P C -1.064 175.794 177.300 -0.737 0.000 1.215 241 P CA -0.210 62.456 63.100 -0.723 0.000 0.780 241 P CB 0.462 31.298 31.700 -1.441 0.000 0.898 242 K N 2.140 122.166 120.400 -0.622 0.000 2.354 242 K HA 0.253 4.599 4.320 0.044 0.000 0.257 242 K C -0.645 175.747 176.600 -0.347 0.000 1.062 242 K CA -0.307 55.767 56.287 -0.354 0.000 0.971 242 K CB 0.571 32.964 32.500 -0.179 0.000 1.305 242 K HN 0.458 nan 8.250 nan 0.000 0.449 243 W N 1.448 122.723 121.300 -0.042 0.000 2.381 243 W HA 0.454 5.144 4.660 0.051 0.000 0.329 243 W C 0.347 176.876 176.519 0.017 0.000 1.157 243 W CA -1.187 56.155 57.345 -0.006 0.000 1.240 243 W CB 1.237 30.709 29.460 0.020 0.000 1.199 243 W HN 0.437 nan 8.180 nan 0.000 0.579 244 A N 3.234 126.216 122.820 0.270 0.000 2.331 244 A HA 0.364 4.710 4.320 0.044 0.000 0.283 244 A C 0.387 178.087 177.584 0.194 0.000 1.142 244 A CA -0.587 51.559 52.037 0.181 0.000 0.812 244 A CB 0.330 19.407 19.000 0.129 0.000 1.074 244 A HN 0.681 nan 8.150 nan 0.000 0.497 245 R N 1.807 122.414 120.500 0.180 0.000 2.585 245 R HA 0.043 4.409 4.340 0.044 0.000 0.275 245 R C -0.094 176.294 176.300 0.146 0.000 1.018 245 R CA 0.340 56.552 56.100 0.186 0.000 1.072 245 R CB 0.307 30.723 30.300 0.193 0.000 0.953 245 R HN 0.847 nan 8.270 nan 0.000 0.419 246 Q N 1.872 121.752 119.800 0.134 0.000 2.249 246 Q HA 0.088 4.455 4.340 0.044 0.000 0.226 246 Q C -0.438 175.632 176.000 0.116 0.000 0.983 246 Q CA -0.644 55.214 55.803 0.092 0.000 0.930 246 Q CB 0.676 29.438 28.738 0.040 0.000 1.193 246 Q HN 0.582 nan 8.270 nan 0.000 0.508 247 D N -0.209 120.240 120.400 0.080 0.000 2.362 247 D HA 0.019 4.686 4.640 0.044 0.000 0.242 247 D C -0.155 176.207 176.300 0.103 0.000 1.132 247 D CA 0.145 54.204 54.000 0.099 0.000 0.907 247 D CB 0.627 41.457 40.800 0.050 0.000 1.195 247 D HN 0.373 nan 8.370 nan 0.000 0.429 248 F N 0.645 120.563 119.950 -0.052 0.000 2.619 248 F HA -0.084 4.473 4.527 0.050 0.000 0.293 248 F C 2.575 178.313 175.800 -0.102 0.000 1.119 248 F CA 0.434 58.380 58.000 -0.089 0.000 1.445 248 F CB 0.058 39.001 39.000 -0.097 0.000 1.119 248 F HN 0.355 nan 8.300 nan 0.000 0.573 249 S N -0.611 115.132 115.700 0.071 0.000 2.419 249 S HA -0.221 4.275 4.470 0.044 0.000 0.233 249 S C 2.022 176.585 174.600 -0.061 0.000 1.016 249 S CA 1.133 59.331 58.200 -0.004 0.000 0.974 249 S CB -0.473 62.734 63.200 0.012 0.000 0.786 249 S HN 0.425 nan 8.310 nan 0.000 0.492 250 K N 0.680 121.038 120.400 -0.069 0.000 2.243 250 K HA 0.143 4.490 4.320 0.044 0.000 0.201 250 K C 1.748 178.242 176.600 -0.176 0.000 1.051 250 K CA 0.655 56.883 56.287 -0.099 0.000 0.970 250 K CB -0.006 32.454 32.500 -0.066 0.000 0.755 250 K HN 0.301 nan 8.250 nan 0.000 0.465 251 V N 0.830 120.582 119.914 -0.271 0.000 2.302 251 V HA -0.110 4.036 4.120 0.044 0.000 0.243 251 V C 1.282 177.130 176.094 -0.410 0.000 1.036 251 V CA 1.396 63.450 62.300 -0.411 0.000 1.020 251 V CB 0.690 32.103 31.823 -0.682 0.000 0.657 251 V HN 0.300 nan 8.190 nan 0.000 0.453 252 V N -1.392 118.278 119.914 -0.406 0.000 2.592 252 V HA 0.470 4.616 4.120 0.044 0.000 0.278 252 V C -2.609 173.344 176.094 -0.235 0.000 1.087 252 V CA -1.959 60.133 62.300 -0.348 0.000 1.282 252 V CB 0.039 31.595 31.823 -0.446 0.000 1.543 252 V HN 0.298 nan 8.190 nan 0.000 0.606 253 P HA 0.423 nan 4.420 nan 0.000 0.275 253 P C -2.621 174.608 177.300 -0.119 0.000 1.228 253 P CA -1.406 61.620 63.100 -0.123 0.000 0.786 253 P CB 0.866 32.507 31.700 -0.098 0.000 0.927 254 P HA 0.271 nan 4.420 nan 0.000 0.228 254 P C -0.422 176.844 177.300 -0.057 0.000 1.873 254 P CA -0.620 62.442 63.100 -0.065 0.000 1.033 254 P CB -0.016 31.657 31.700 -0.044 0.000 1.707 255 L N 1.959 123.127 121.223 -0.092 0.000 2.453 255 L HA 0.237 4.604 4.340 0.044 0.000 0.272 255 L C 0.349 177.191 176.870 -0.047 0.000 1.182 255 L CA 0.079 54.867 54.840 -0.087 0.000 0.858 255 L CB 0.008 41.941 42.059 -0.210 0.000 1.120 255 L HN 0.093 nan 8.230 nan 0.000 0.474 256 D N 1.853 122.258 120.400 0.008 0.000 2.433 256 D HA 0.087 4.753 4.640 0.044 0.000 0.255 256 D C 0.773 177.087 176.300 0.023 0.000 1.226 256 D CA -0.235 53.784 54.000 0.033 0.000 1.015 256 D CB 0.425 41.272 40.800 0.080 0.000 1.091 256 D HN 0.612 nan 8.370 nan 0.000 0.527 257 E N -0.499 119.724 120.200 0.038 0.000 2.058 257 E HA -0.214 4.163 4.350 0.044 0.000 0.194 257 E C 1.235 177.864 176.600 0.049 0.000 0.997 257 E CA 1.699 58.119 56.400 0.033 0.000 0.801 257 E CB -0.265 29.457 29.700 0.036 0.000 0.746 257 E HN 0.462 nan 8.360 nan 0.000 0.450 258 D N -0.876 119.588 120.400 0.108 0.000 2.123 258 D HA -0.137 4.529 4.640 0.044 0.000 0.196 258 D C 1.851 178.151 176.300 0.001 0.000 0.992 258 D CA 1.493 55.614 54.000 0.202 0.000 0.833 258 D CB -0.602 40.404 40.800 0.343 0.000 0.954 258 D HN 0.384 nan 8.370 nan 0.000 0.455 259 G N 0.717 109.385 108.800 -0.219 0.000 2.414 259 G HA2 -0.260 3.727 3.960 0.044 0.000 0.215 259 G HA3 -0.260 3.727 3.960 0.044 0.000 0.215 259 G C 1.795 176.486 174.900 -0.348 0.000 1.188 259 G CA 0.415 45.095 45.100 -0.700 0.000 0.783 259 G HN 0.192 nan 8.290 nan 0.000 0.537 260 R N 0.261 120.656 120.500 -0.175 0.000 2.091 260 R HA -0.058 4.308 4.340 0.044 0.000 0.238 260 R C 2.941 179.171 176.300 -0.117 0.000 1.136 260 R CA 1.441 57.518 56.100 -0.039 0.000 0.959 260 R CB -0.448 29.882 30.300 0.050 0.000 0.856 260 R HN 0.400 nan 8.270 nan 0.000 0.437 261 S N 0.529 116.172 115.700 -0.095 0.000 2.353 261 S HA -0.136 4.360 4.470 0.044 0.000 0.222 261 S C 1.820 176.336 174.600 -0.141 0.000 1.035 261 S CA 1.156 59.323 58.200 -0.056 0.000 1.025 261 S CB -0.288 62.996 63.200 0.140 0.000 0.902 261 S HN 0.323 nan 8.310 nan 0.000 0.440 262 L N 0.682 121.679 121.223 -0.376 0.000 1.989 262 L HA -0.120 4.246 4.340 0.044 0.000 0.211 262 L C 2.549 179.282 176.870 -0.228 0.000 1.071 262 L CA 2.016 56.498 54.840 -0.597 0.000 0.749 262 L CB -0.653 40.894 42.059 -0.852 0.000 0.890 262 L HN 0.445 nan 8.230 nan 0.000 0.431 263 L N -0.342 120.827 121.223 -0.090 0.000 2.042 263 L HA -0.249 4.118 4.340 0.044 0.000 0.210 263 L C 2.796 179.622 176.870 -0.072 0.000 1.076 263 L CA 2.227 57.087 54.840 0.033 0.000 0.749 263 L CB -0.747 41.324 42.059 0.020 0.000 0.893 263 L HN 0.303 nan 8.230 nan 0.000 0.432 264 S N -1.189 114.334 115.700 -0.294 0.000 2.383 264 S HA -0.267 4.229 4.470 0.044 0.000 0.229 264 S C 1.920 176.148 174.600 -0.621 0.000 1.030 264 S CA 1.742 59.540 58.200 -0.669 0.000 1.002 264 S CB -0.264 62.387 63.200 -0.916 0.000 0.829 264 S HN 0.731 nan 8.310 nan 0.000 0.467 265 Q N -0.361 119.186 119.800 -0.421 0.000 2.245 265 Q HA 0.137 4.503 4.340 0.044 0.000 0.201 265 Q C 2.108 178.020 176.000 -0.145 0.000 0.955 265 Q CA 1.027 56.629 55.803 -0.334 0.000 0.870 265 Q CB -0.140 28.579 28.738 -0.032 0.000 0.945 265 Q HN 0.609 nan 8.270 nan 0.000 0.461 266 M N -0.081 119.451 119.600 -0.114 0.000 2.492 266 M HA -0.012 4.494 4.480 0.044 0.000 0.262 266 M C 1.042 177.294 176.300 -0.080 0.000 1.090 266 M CA 0.972 56.256 55.300 -0.027 0.000 1.110 266 M CB 0.395 32.998 32.600 0.004 0.000 1.407 266 M HN 0.137 nan 8.290 nan 0.000 0.470 267 L N -1.520 119.579 121.223 -0.208 0.000 3.014 267 L HA 0.234 4.600 4.340 0.044 0.000 0.263 267 L C -0.091 176.718 176.870 -0.101 0.000 1.207 267 L CA -0.375 54.257 54.840 -0.346 0.000 1.017 267 L CB -0.522 41.265 42.059 -0.453 0.000 1.360 267 L HN 0.196 nan 8.230 nan 0.000 0.560 268 H N -1.156 117.922 119.070 0.014 0.000 3.001 268 H HA -0.076 4.508 4.556 0.046 0.000 0.334 268 H C 0.569 175.914 175.328 0.029 0.000 1.034 268 H CA 0.118 56.171 56.048 0.008 0.000 1.420 268 H CB 0.963 30.723 29.762 -0.003 0.000 1.405 268 H HN 0.016 nan 8.280 nan 0.000 0.593 269 Y N 0.692 121.066 120.300 0.124 0.000 2.145 269 Y HA -0.185 4.393 4.550 0.045 0.000 0.286 269 Y C 1.381 176.632 175.900 -1.082 0.000 1.145 269 Y CA 1.438 59.372 58.100 -0.276 0.000 1.148 269 Y CB -0.029 38.387 38.460 -0.072 0.000 0.981 269 Y HN 0.646 nan 8.280 nan 0.000 0.507 270 D N 0.600 120.567 120.400 -0.721 0.000 2.339 270 D HA 0.049 4.716 4.640 0.044 0.000 0.256 270 D C -2.054 174.013 176.300 -0.388 0.000 1.214 270 D CA -2.210 51.234 54.000 -0.927 0.000 0.877 270 D CB 1.352 41.910 40.800 -0.404 0.000 1.111 270 D HN 0.021 nan 8.370 nan 0.000 0.478 271 P HA -0.091 nan 4.420 nan 0.000 0.219 271 P C 0.749 178.048 177.300 -0.002 0.000 1.146 271 P CA 0.790 63.851 63.100 -0.066 0.000 0.808 271 P CB 0.278 31.992 31.700 0.024 0.000 0.779 272 N N -0.363 118.334 118.700 -0.006 0.000 2.409 272 N HA -0.037 4.729 4.740 0.044 0.000 0.179 272 N C 1.259 176.771 175.510 0.004 0.000 1.032 272 N CA 0.850 53.910 53.050 0.017 0.000 0.898 272 N CB -0.049 38.457 38.487 0.032 0.000 0.971 272 N HN 0.344 nan 8.380 nan 0.000 0.441 273 K N 0.490 120.871 120.400 -0.032 0.000 2.352 273 K HA 0.113 4.460 4.320 0.044 0.000 0.194 273 K C 0.793 177.422 176.600 0.048 0.000 1.038 273 K CA -0.221 56.030 56.287 -0.061 0.000 1.023 273 K CB 0.548 32.915 32.500 -0.223 0.000 0.840 273 K HN 0.000 nan 8.250 nan 0.000 0.519 274 R N 2.090 122.650 120.500 0.101 0.000 2.585 274 R HA 0.069 4.435 4.340 0.044 0.000 0.275 274 R C -0.021 176.372 176.300 0.155 0.000 1.018 274 R CA -0.026 56.185 56.100 0.185 0.000 1.072 274 R CB 0.239 30.636 30.300 0.162 0.000 0.953 274 R HN 0.113 nan 8.270 nan 0.000 0.419 275 I N 3.353 124.023 120.570 0.167 0.000 2.710 275 I HA -0.082 4.114 4.170 0.044 0.000 0.286 275 I C 0.372 176.568 176.117 0.132 0.000 1.181 275 I CA 0.461 61.846 61.300 0.142 0.000 1.430 275 I CB 0.720 38.804 38.000 0.141 0.000 1.367 275 I HN 0.779 nan 8.210 nan 0.000 0.577 276 S N 5.866 121.638 115.700 0.120 0.000 2.614 276 S HA 0.365 4.862 4.470 0.044 0.000 0.265 276 S C 1.110 175.793 174.600 0.138 0.000 1.303 276 S CA -0.195 58.079 58.200 0.123 0.000 1.000 276 S CB 1.639 64.898 63.200 0.097 0.000 0.935 276 S HN 0.816 nan 8.310 nan 0.000 0.551 277 A N 1.742 124.662 122.820 0.167 0.000 1.883 277 A HA -0.109 4.238 4.320 0.044 0.000 0.217 277 A C 2.165 179.786 177.584 0.063 0.000 1.186 277 A CA 1.989 54.094 52.037 0.112 0.000 0.624 277 A CB -1.145 17.912 19.000 0.095 0.000 0.822 277 A HN 0.955 nan 8.150 nan 0.000 0.444 278 K N -0.371 120.070 120.400 0.068 0.000 2.000 278 K HA -0.206 4.141 4.320 0.044 0.000 0.218 278 K C 2.111 178.754 176.600 0.072 0.000 1.053 278 K CA 1.989 58.304 56.287 0.047 0.000 0.946 278 K CB -0.436 32.094 32.500 0.050 0.000 0.723 278 K HN 0.404 nan 8.250 nan 0.000 0.446 279 A N 0.183 123.063 122.820 0.099 0.000 1.969 279 A HA -0.019 4.327 4.320 0.044 0.000 0.218 279 A C 2.260 179.960 177.584 0.193 0.000 1.169 279 A CA 1.738 53.853 52.037 0.130 0.000 0.635 279 A CB -0.814 18.260 19.000 0.123 0.000 0.810 279 A HN 0.474 nan 8.150 nan 0.000 0.445 280 A N 0.039 122.976 122.820 0.196 0.000 1.940 280 A HA -0.093 4.254 4.320 0.044 0.000 0.219 280 A C 2.091 179.905 177.584 0.384 0.000 1.176 280 A CA 1.505 53.713 52.037 0.286 0.000 0.631 280 A CB -0.633 18.501 19.000 0.224 0.000 0.814 280 A HN 0.488 nan 8.150 nan 0.000 0.446 281 L N -1.073 120.250 121.223 0.168 0.000 2.187 281 L HA -0.188 4.179 4.340 0.044 0.000 0.213 281 L C 2.700 179.756 176.870 0.310 0.000 1.100 281 L CA 0.988 55.876 54.840 0.081 0.000 0.765 281 L CB -0.362 41.631 42.059 -0.110 0.000 0.904 281 L HN 0.446 nan 8.230 nan 0.000 0.437 282 A N -2.345 120.640 122.820 0.276 0.000 2.251 282 A HA -0.045 4.302 4.320 0.044 0.000 0.209 282 A C 0.890 178.649 177.584 0.291 0.000 1.187 282 A CA -0.129 52.056 52.037 0.248 0.000 0.823 282 A CB -0.593 18.498 19.000 0.152 0.000 0.846 282 A HN 0.301 nan 8.150 nan 0.000 0.486 283 H N 0.680 119.946 119.070 0.327 0.000 2.764 283 H HA 0.124 4.708 4.556 0.046 0.000 0.341 283 H C -1.790 173.674 175.328 0.227 0.000 1.072 283 H CA -1.360 54.842 56.048 0.256 0.000 1.444 283 H CB 1.230 31.147 29.762 0.257 0.000 1.458 283 H HN 0.003 nan 8.280 nan 0.000 0.572 284 P HA -0.199 nan 4.420 nan 0.000 0.219 284 P C 1.368 178.773 177.300 0.176 0.000 1.144 284 P CA 0.871 64.000 63.100 0.048 0.000 0.806 284 P CB -0.217 31.437 31.700 -0.077 0.000 0.771 285 F N -0.689 119.364 119.950 0.172 0.000 2.236 285 F HA -0.150 4.402 4.527 0.042 0.000 0.302 285 F C 1.379 176.977 175.800 -0.337 0.000 1.073 285 F CA 1.295 59.201 58.000 -0.157 0.000 1.336 285 F CB -0.631 38.101 39.000 -0.447 0.000 1.040 285 F HN -0.162 nan 8.300 nan 0.000 0.507 286 F N -0.177 119.792 119.950 0.032 0.000 2.693 286 F HA 0.119 4.671 4.527 0.042 0.000 0.303 286 F C 2.215 177.884 175.800 -0.219 0.000 1.097 286 F CA -0.024 57.859 58.000 -0.195 0.000 1.330 286 F CB -0.890 38.103 39.000 -0.012 0.000 1.067 286 F HN 0.042 nan 8.300 nan 0.000 0.565 287 Q N 1.517 121.315 119.800 -0.004 0.000 2.061 287 Q HA -0.211 4.156 4.340 0.044 0.000 0.204 287 Q C 0.737 176.688 176.000 -0.081 0.000 0.984 287 Q CA 2.157 57.948 55.803 -0.021 0.000 0.846 287 Q CB -0.281 28.451 28.738 -0.010 0.000 0.902 287 Q HN 0.476 nan 8.270 nan 0.000 0.421 288 D N 0.286 120.609 120.400 -0.129 0.000 2.561 288 D HA 0.056 4.722 4.640 0.044 0.000 0.232 288 D C 0.232 176.422 176.300 -0.184 0.000 1.198 288 D CA -0.349 53.570 54.000 -0.135 0.000 0.826 288 D CB -0.256 40.475 40.800 -0.114 0.000 0.992 288 D HN -0.005 nan 8.370 nan 0.000 0.490 289 V N 1.165 120.935 119.914 -0.239 0.000 2.843 289 V HA 0.386 4.532 4.120 0.044 0.000 0.305 289 V C 0.403 176.360 176.094 -0.229 0.000 1.065 289 V CA 0.692 62.812 62.300 -0.299 0.000 1.116 289 V CB 0.981 32.464 31.823 -0.568 0.000 0.968 289 V HN 0.644 nan 8.190 nan 0.000 0.487 290 T N 3.194 117.646 114.554 -0.171 0.000 2.838 290 T HA 0.476 4.853 4.350 0.044 0.000 0.292 290 T C -0.661 173.999 174.700 -0.067 0.000 1.113 290 T CA -0.876 61.162 62.100 -0.104 0.000 1.008 290 T CB 1.718 70.539 68.868 -0.079 0.000 1.259 290 T HN 0.620 nan 8.240 nan 0.000 0.520 291 K N 2.092 122.472 120.400 -0.033 0.000 2.562 291 K HA 0.402 4.748 4.320 0.044 0.000 0.206 291 K C -2.575 174.020 176.600 -0.008 0.000 1.033 291 K CA -1.694 54.592 56.287 -0.002 0.000 1.029 291 K CB 0.367 32.881 32.500 0.025 0.000 1.393 291 K HN 0.452 nan 8.250 nan 0.000 0.539 292 P HA 0.047 nan 4.420 nan 0.000 0.274 292 P C -0.615 176.680 177.300 -0.007 0.000 1.237 292 P CA -0.664 62.421 63.100 -0.023 0.000 0.793 292 P CB 0.788 32.462 31.700 -0.043 0.000 0.977 293 V N -1.011 118.910 119.914 0.011 0.000 2.439 293 V HA 0.591 4.737 4.120 0.044 0.000 0.282 293 V C -2.168 173.958 176.094 0.053 0.000 1.039 293 V CA -1.971 60.347 62.300 0.029 0.000 0.913 293 V CB 0.610 32.453 31.823 0.033 0.000 0.983 293 V HN 0.473 nan 8.190 nan 0.000 0.460 294 P HA 0.259 nan 4.420 nan 0.000 0.276 294 P C -1.018 176.390 177.300 0.180 0.000 1.244 294 P CA -0.144 63.039 63.100 0.139 0.000 0.801 294 P CB 0.594 32.308 31.700 0.023 0.000 1.006 295 H N 2.055 121.222 119.070 0.163 0.000 2.911 295 H HA 0.334 4.915 4.556 0.041 0.000 0.273 295 H C -0.605 174.843 175.328 0.200 0.000 1.157 295 H CA -0.149 55.980 56.048 0.134 0.000 1.402 295 H CB -0.791 29.036 29.762 0.107 0.000 1.463 295 H HN 0.185 nan 8.280 nan 0.000 0.475 296 L N 5.854 127.006 121.223 -0.117 0.000 2.282 296 L HA 0.439 4.806 4.340 0.044 0.000 0.288 296 L C 0.408 177.135 176.870 -0.238 0.000 1.033 296 L CA -0.637 54.143 54.840 -0.101 0.000 0.807 296 L CB 1.389 43.406 42.059 -0.070 0.000 1.209 296 L HN 0.554 nan 8.230 nan 0.000 0.423 297 R N 3.901 124.298 120.500 -0.172 0.000 2.215 297 R HA 0.542 4.908 4.340 0.044 0.000 0.337 297 R C -0.598 175.686 176.300 -0.027 0.000 1.010 297 R CA -0.333 55.694 56.100 -0.120 0.000 0.871 297 R CB 0.782 31.035 30.300 -0.078 0.000 1.134 297 R HN 0.551 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.209 121.223 -0.024 0.000 2.949 298 L HA 0.000 4.366 4.340 0.044 0.000 0.249 298 L CA 0.000 54.851 54.840 0.019 0.000 0.813 298 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502