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 2w8i_1_H DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LQPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.003 0.000 1.063 24 I CA 0.000 61.302 61.300 0.003 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.431 nan 4.420 nan 0.000 0.275 25 P C 0.933 178.236 177.300 0.004 0.000 1.262 25 P CA 1.227 64.329 63.100 0.003 0.000 0.834 25 P CB 0.073 31.775 31.700 0.004 0.000 1.098 26 G N -0.913 107.889 108.800 0.004 0.000 2.645 26 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.239 26 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.239 26 G C -0.592 174.311 174.900 0.004 0.000 1.331 26 G CA -0.055 45.048 45.100 0.005 0.000 0.890 26 G HN 0.737 nan 8.290 nan 0.000 0.572 27 Q N -0.892 118.911 119.800 0.004 0.000 2.633 27 Q HA 0.715 5.055 4.340 -0.000 0.000 0.208 27 Q C 0.328 176.330 176.000 0.003 0.000 1.010 27 Q CA -0.458 55.348 55.803 0.004 0.000 0.982 27 Q CB 1.804 30.544 28.738 0.004 0.000 1.334 27 Q HN 1.909 nan 8.270 nan 0.000 0.508 28 G N -0.024 108.777 108.800 0.003 0.000 2.429 28 G HA2 0.445 4.405 3.960 -0.000 0.000 0.300 28 G HA3 0.445 4.405 3.960 -0.000 0.000 0.300 28 G C -2.282 172.619 174.900 0.001 0.000 1.598 28 G CA -0.658 44.443 45.100 0.002 0.000 0.863 28 G HN 0.363 nan 8.290 nan 0.000 0.614 29 L N 1.722 122.945 121.223 0.001 0.000 2.470 29 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 29 L C -1.222 175.648 176.870 -0.001 0.000 0.964 29 L CA -0.926 53.914 54.840 0.000 0.000 0.839 29 L CB 2.259 44.319 42.059 0.000 0.000 1.276 29 L HN 0.945 nan 8.230 nan 0.000 0.403 30 N N 0.860 119.560 118.700 -0.001 0.000 2.972 30 N HA 0.512 5.252 4.740 -0.000 0.000 0.262 30 N C -1.341 174.168 175.510 -0.002 0.000 1.478 30 N CA -0.661 52.388 53.050 -0.002 0.000 0.841 30 N CB 1.693 40.179 38.487 -0.003 0.000 1.512 30 N HN 0.247 nan 8.380 nan 0.000 0.548 31 S N -0.890 114.809 115.700 -0.003 0.000 2.150 31 S HA 0.428 4.898 4.470 -0.000 0.000 0.171 31 S C -0.654 173.944 174.600 -0.003 0.000 1.620 31 S CA -0.541 57.657 58.200 -0.003 0.000 1.190 31 S CB -0.275 62.924 63.200 -0.002 0.000 1.102 31 S HN 0.431 nan 8.310 nan 0.000 0.464 32 L N 1.474 122.695 121.223 -0.003 0.000 2.858 32 L HA 0.531 4.871 4.340 -0.000 0.000 0.251 32 L C 1.011 177.879 176.870 -0.003 0.000 1.149 32 L CA 0.559 55.397 54.840 -0.004 0.000 0.955 32 L CB -0.093 41.964 42.059 -0.004 0.000 1.289 32 L HN 0.592 nan 8.230 nan 0.000 0.542 33 R N -1.929 118.570 120.500 -0.002 0.000 2.486 33 R HA 0.192 4.532 4.340 -0.000 0.000 0.388 33 R C 0.416 176.715 176.300 -0.002 0.000 0.810 33 R CA -0.121 55.977 56.100 -0.002 0.000 1.057 33 R CB 0.565 30.864 30.300 -0.002 0.000 1.670 33 R HN -0.003 nan 8.270 nan 0.000 0.551 34 K N 0.698 121.097 120.400 -0.002 0.000 2.918 34 K HA 0.266 4.586 4.320 -0.000 0.000 0.318 34 K C -0.186 176.413 176.600 -0.001 0.000 0.995 34 K CA -0.603 55.683 56.287 -0.001 0.000 1.187 34 K CB 0.237 32.736 32.500 -0.001 0.000 1.413 34 K HN -0.179 nan 8.250 nan 0.000 0.556 35 N N 0.364 119.064 118.700 -0.001 0.000 2.746 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.250 35 N C -1.735 173.775 175.510 0.000 0.000 1.146 35 N CA -0.222 52.828 53.050 -0.001 0.000 0.828 35 N CB 0.883 39.370 38.487 -0.001 0.000 1.158 35 N HN 0.118 nan 8.380 nan 0.000 0.519 36 V N 3.369 123.283 119.914 0.000 0.000 2.341 36 V HA 0.081 4.201 4.120 -0.000 0.000 0.248 36 V C 0.359 176.456 176.094 0.003 0.000 1.107 36 V CA -0.565 61.736 62.300 0.002 0.000 1.069 36 V CB 0.216 32.039 31.823 0.001 0.000 1.177 36 V HN 0.325 nan 8.190 nan 0.000 0.492 37 V N 5.380 125.296 119.914 0.004 0.000 2.441 37 V HA -0.019 4.101 4.120 -0.000 0.000 0.279 37 V C 1.143 177.242 176.094 0.008 0.000 0.990 37 V CA 0.324 62.626 62.300 0.004 0.000 1.116 37 V CB -0.441 31.383 31.823 0.003 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.105 124.310 120.200 0.008 0.000 2.425 38 E HA 0.397 4.747 4.350 -0.000 0.000 0.258 38 E C -0.418 176.190 176.600 0.013 0.000 1.151 38 E CA 0.048 56.455 56.400 0.012 0.000 0.958 38 E CB 0.995 30.700 29.700 0.008 0.000 0.968 38 E HN 0.483 nan 8.360 nan 0.000 0.451 39 L N 0.816 122.050 121.223 0.019 0.000 2.479 39 L HA 0.209 4.549 4.340 -0.000 0.000 0.255 39 L C -1.920 174.963 176.870 0.021 0.000 1.026 39 L CA -1.790 53.060 54.840 0.017 0.000 0.842 39 L CB 1.924 43.993 42.059 0.017 0.000 1.444 39 L HN 0.256 nan 8.230 nan 0.000 0.409 40 P HA -0.159 nan 4.420 nan 0.000 0.219 40 P C -0.241 177.076 177.300 0.028 0.000 1.144 40 P CA 1.394 64.503 63.100 0.015 0.000 0.806 40 P CB 0.009 31.713 31.700 0.006 0.000 0.771 41 D N -3.143 117.283 120.400 0.044 0.000 2.997 41 D HA 0.125 4.765 4.640 -0.000 0.000 0.362 41 D C 0.363 176.765 176.300 0.170 0.000 1.298 41 D CA -0.229 53.823 54.000 0.087 0.000 0.756 41 D CB -0.281 40.559 40.800 0.067 0.000 1.216 41 D HN -0.158 nan 8.370 nan 0.000 0.496 42 S N 0.563 116.337 115.700 0.124 0.000 2.406 42 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 42 S C 0.705 175.369 174.600 0.108 0.000 1.020 42 S CA 1.213 59.498 58.200 0.142 0.000 0.965 42 S CB -0.064 63.174 63.200 0.064 0.000 0.798 42 S HN 0.547 nan 8.310 nan 0.000 0.488 43 D N 0.871 121.294 120.400 0.038 0.000 2.722 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.239 43 D C -0.027 176.219 176.300 -0.090 0.000 1.249 43 D CA -0.726 53.225 54.000 -0.080 0.000 0.830 43 D CB -1.321 39.446 40.800 -0.055 0.000 1.025 43 D HN 0.539 nan 8.370 nan 0.000 0.486 44 Y N -1.054 119.235 120.300 -0.019 0.000 2.805 44 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 44 Y C 0.360 176.247 175.900 -0.022 0.000 1.241 44 Y CA -0.988 57.100 58.100 -0.019 0.000 1.546 44 Y CB 0.402 38.850 38.460 -0.020 0.000 1.248 44 Y HN -0.143 nan 8.280 nan 0.000 0.559 45 D N 5.631 126.043 120.400 0.020 0.000 2.416 45 D HA -0.028 4.612 4.640 -0.000 0.000 0.240 45 D C 0.859 177.187 176.300 0.047 0.000 1.250 45 D CA -0.075 53.906 54.000 -0.032 0.000 0.967 45 D CB 0.564 41.354 40.800 -0.016 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.223 125.467 121.223 0.035 0.000 2.034 46 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 46 L C 1.377 178.282 176.870 0.058 0.000 1.077 46 L CA 1.975 56.896 54.840 0.136 0.000 0.769 46 L CB -0.308 41.798 42.059 0.079 0.000 0.890 46 L HN 0.341 nan 8.230 nan 0.000 0.435 47 D N -0.775 119.629 120.400 0.006 0.000 2.309 47 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 47 D C 1.788 178.087 176.300 -0.001 0.000 0.968 47 D CA 0.689 54.684 54.000 -0.008 0.000 0.882 47 D CB -0.062 40.722 40.800 -0.025 0.000 0.918 47 D HN 0.386 nan 8.370 nan 0.000 0.503 48 K N 0.134 120.542 120.400 0.013 0.000 2.400 48 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 48 K C 1.570 178.182 176.600 0.020 0.000 1.033 48 K CA 0.038 56.332 56.287 0.012 0.000 1.021 48 K CB 0.587 33.096 32.500 0.015 0.000 0.808 48 K HN 0.252 nan 8.250 nan 0.000 0.505 49 L N 1.069 122.312 121.223 0.033 0.000 2.769 49 L HA 0.158 4.498 4.340 -0.000 0.000 0.240 49 L C 0.310 177.194 176.870 0.023 0.000 1.163 49 L CA -0.315 54.544 54.840 0.031 0.000 0.962 49 L CB 0.687 42.773 42.059 0.046 0.000 1.258 49 L HN -0.208 nan 8.230 nan 0.000 0.513 50 V N -3.707 116.217 119.914 0.016 0.000 3.040 50 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 50 V C -1.033 175.064 176.094 0.006 0.000 1.115 50 V CA -0.763 61.547 62.300 0.016 0.000 0.998 50 V CB 2.359 34.188 31.823 0.010 0.000 1.042 50 V HN 0.036 nan 8.190 nan 0.000 0.433 51 N N 1.484 120.198 118.700 0.024 0.000 2.361 51 N HA 0.754 5.494 4.740 -0.000 0.000 0.302 51 N C -0.994 174.514 175.510 -0.003 0.000 1.074 51 N CA -0.354 52.693 53.050 -0.004 0.000 0.850 51 N CB 2.045 40.583 38.487 0.085 0.000 1.228 51 N HN 0.704 nan 8.380 nan 0.000 0.491 52 V N 2.159 122.001 119.914 -0.120 0.000 2.555 52 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 52 V C -1.069 174.913 176.094 -0.186 0.000 1.038 52 V CA -0.663 61.605 62.300 -0.053 0.000 0.887 52 V CB 0.931 32.748 31.823 -0.011 0.000 0.991 52 V HN 0.535 nan 8.190 nan 0.000 0.434 53 Y N 3.937 124.150 120.300 -0.145 0.000 2.425 53 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 53 Y C -2.460 173.452 175.900 0.020 0.000 0.969 53 Y CA -2.784 55.280 58.100 -0.059 0.000 1.052 53 Y CB 2.502 40.924 38.460 -0.064 0.000 1.215 53 Y HN 0.446 nan 8.280 nan 0.000 0.451 54 P HA 0.115 nan 4.420 nan 0.000 0.282 54 P C -0.409 176.977 177.300 0.144 0.000 1.262 54 P CA -0.377 62.789 63.100 0.111 0.000 0.773 54 P CB 0.686 32.426 31.700 0.067 0.000 0.879 55 M N 3.896 123.547 119.600 0.085 0.000 2.982 55 M HA 0.046 4.526 4.480 -0.000 0.000 0.293 55 M C -0.054 176.279 176.300 0.054 0.000 1.611 55 M CA 0.388 55.723 55.300 0.058 0.000 1.576 55 M CB -0.854 31.702 32.600 -0.074 0.000 1.555 55 M HN 0.361 nan 8.290 nan 0.000 0.485 56 T N 1.674 116.284 114.554 0.095 0.000 2.929 56 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 56 T C -2.141 172.602 174.700 0.071 0.000 1.014 56 T CA -1.914 60.230 62.100 0.073 0.000 1.051 56 T CB 1.336 70.253 68.868 0.082 0.000 1.028 56 T HN 0.305 nan 8.240 nan 0.000 0.485 57 P HA 0.033 nan 4.420 nan 0.000 0.219 57 P C 1.609 178.940 177.300 0.052 0.000 1.146 57 P CA 1.033 64.161 63.100 0.046 0.000 0.808 57 P CB -0.238 31.482 31.700 0.033 0.000 0.779 58 G N -0.611 108.225 108.800 0.059 0.000 2.453 58 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 58 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 58 G C 1.372 176.318 174.900 0.077 0.000 1.147 58 G CA 0.120 45.256 45.100 0.061 0.000 0.802 58 G HN 0.215 nan 8.290 nan 0.000 0.535 59 L N 0.905 122.190 121.223 0.103 0.000 2.046 59 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 59 L C 2.493 179.424 176.870 0.103 0.000 1.077 59 L CA 1.294 56.213 54.840 0.132 0.000 0.747 59 L CB -0.248 41.925 42.059 0.191 0.000 0.896 59 L HN 0.055 nan 8.230 nan 0.000 0.432 60 I N -0.193 120.434 120.570 0.095 0.000 2.142 60 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 60 I C 2.198 178.336 176.117 0.035 0.000 1.078 60 I CA 1.316 62.660 61.300 0.074 0.000 1.343 60 I CB -1.698 36.347 38.000 0.075 0.000 1.046 60 I HN 0.285 nan 8.210 nan 0.000 0.405 61 D N 0.356 120.778 120.400 0.036 0.000 2.190 61 D HA -0.238 4.402 4.640 -0.000 0.000 0.200 61 D C 2.185 178.496 176.300 0.018 0.000 0.992 61 D CA 1.079 55.093 54.000 0.023 0.000 0.854 61 D CB -0.107 40.709 40.800 0.027 0.000 0.936 61 D HN 0.500 nan 8.370 nan 0.000 0.462 62 Q N -0.207 119.611 119.800 0.030 0.000 2.033 62 Q HA -0.017 4.323 4.340 -0.000 0.000 0.196 62 Q C 2.329 178.330 176.000 0.002 0.000 0.970 62 Q CA 0.562 56.380 55.803 0.026 0.000 0.828 62 Q CB 0.023 28.791 28.738 0.051 0.000 0.895 62 Q HN 0.245 nan 8.270 nan 0.000 0.440 63 L N 0.567 121.783 121.223 -0.012 0.000 2.217 63 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 63 L C 1.280 178.097 176.870 -0.087 0.000 1.107 63 L CA 0.180 54.980 54.840 -0.068 0.000 0.783 63 L CB -0.195 41.791 42.059 -0.122 0.000 0.919 63 L HN 0.143 nan 8.230 nan 0.000 0.442 64 R N 1.680 122.145 120.500 -0.059 0.000 2.485 64 R HA -0.023 4.317 4.340 -0.000 0.000 0.304 64 R C -2.134 174.136 176.300 -0.051 0.000 0.934 64 R CA -1.111 54.955 56.100 -0.057 0.000 1.102 64 R CB 0.166 30.450 30.300 -0.027 0.000 0.906 64 R HN -0.052 nan 8.270 nan 0.000 0.407 65 P HA 0.035 nan 4.420 nan 0.000 0.272 65 P C -0.882 176.402 177.300 -0.027 0.000 1.223 65 P CA -0.338 62.732 63.100 -0.050 0.000 0.784 65 P CB 0.648 32.310 31.700 -0.062 0.000 0.923 66 E N 2.451 122.639 120.200 -0.020 0.000 2.413 66 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 66 E C -1.966 174.631 176.600 -0.005 0.000 1.015 66 E CA -1.032 55.361 56.400 -0.011 0.000 0.916 66 E CB -0.642 29.052 29.700 -0.010 0.000 0.947 66 E HN 0.306 nan 8.360 nan 0.000 0.440 67 P HA 0.088 nan 4.420 nan 0.000 0.276 67 P C -1.268 176.028 177.300 -0.006 0.000 1.230 67 P CA -0.336 62.765 63.100 0.002 0.000 0.776 67 P CB 0.803 32.501 31.700 -0.003 0.000 0.888 68 V N 4.734 124.644 119.914 -0.006 0.000 2.368 68 V HA 0.215 4.335 4.120 -0.000 0.000 0.266 68 V C 0.773 176.828 176.094 -0.065 0.000 1.045 68 V CA -0.420 61.854 62.300 -0.043 0.000 0.899 68 V CB -0.226 31.550 31.823 -0.079 0.000 1.006 68 V HN 0.435 nan 8.190 nan 0.000 0.470 69 I N 2.247 122.783 120.570 -0.057 0.000 2.783 69 I HA 0.896 5.066 4.170 -0.000 0.000 0.312 69 I C 0.578 176.651 176.117 -0.072 0.000 0.988 69 I CA -0.742 60.524 61.300 -0.057 0.000 1.182 69 I CB 1.427 39.404 38.000 -0.040 0.000 1.368 69 I HN 0.531 nan 8.210 nan 0.000 0.511 70 A N 4.452 127.231 122.820 -0.068 0.000 2.462 70 A HA 0.528 4.848 4.320 -0.000 0.000 0.243 70 A C 0.066 177.615 177.584 -0.058 0.000 1.076 70 A CA -0.205 51.790 52.037 -0.069 0.000 0.773 70 A CB 0.160 19.124 19.000 -0.060 0.000 1.010 70 A HN 0.853 nan 8.150 nan 0.000 0.493 71 R N 1.271 121.734 120.500 -0.062 0.000 2.698 71 R HA 0.470 4.810 4.340 -0.000 0.000 0.275 71 R C -0.820 175.447 176.300 -0.055 0.000 1.001 71 R CA -0.613 55.455 56.100 -0.054 0.000 0.896 71 R CB 2.319 32.587 30.300 -0.054 0.000 1.218 71 R HN 0.728 nan 8.270 nan 0.000 0.462 72 S N 1.107 116.779 115.700 -0.047 0.000 2.617 72 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 72 S C -0.044 174.525 174.600 -0.052 0.000 1.292 72 S CA -0.515 57.657 58.200 -0.047 0.000 1.010 72 S CB 0.628 63.807 63.200 -0.036 0.000 0.944 72 S HN 0.458 nan 8.310 nan 0.000 0.536 73 N N 1.556 120.223 118.700 -0.056 0.000 2.851 73 N HA 0.350 5.090 4.740 -0.000 0.000 0.248 73 N C -2.443 173.041 175.510 -0.044 0.000 1.221 73 N CA -2.125 50.889 53.050 -0.062 0.000 0.847 73 N CB 1.124 39.554 38.487 -0.094 0.000 1.150 73 N HN 0.145 nan 8.380 nan 0.000 0.507 74 P HA 0.013 nan 4.420 nan 0.000 0.225 74 P C 0.975 178.269 177.300 -0.010 0.000 1.156 74 P CA 0.800 63.889 63.100 -0.018 0.000 0.787 74 P CB 0.764 32.456 31.700 -0.014 0.000 0.802 75 Q N -0.352 119.442 119.800 -0.010 0.000 1.967 75 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 75 Q C 2.026 178.030 176.000 0.007 0.000 0.985 75 Q CA 1.225 57.030 55.803 0.003 0.000 0.839 75 Q CB -1.558 27.183 28.738 0.006 0.000 0.906 75 Q HN 0.097 nan 8.270 nan 0.000 0.423 76 L N 1.262 122.478 121.223 -0.013 0.000 2.021 76 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 76 L C 1.290 178.156 176.870 -0.006 0.000 1.074 76 L CA 2.102 56.933 54.840 -0.015 0.000 0.760 76 L CB -1.083 40.939 42.059 -0.061 0.000 0.889 76 L HN 0.270 nan 8.230 nan 0.000 0.433 77 D N -0.567 119.823 120.400 -0.016 0.000 2.182 77 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 77 D C 1.896 178.201 176.300 0.007 0.000 0.986 77 D CA 1.054 55.047 54.000 -0.011 0.000 0.847 77 D CB -0.172 40.618 40.800 -0.017 0.000 0.942 77 D HN 0.454 nan 8.370 nan 0.000 0.467 78 N N 0.221 118.930 118.700 0.015 0.000 2.135 78 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 78 N C 1.874 177.413 175.510 0.048 0.000 1.027 78 N CA 0.189 53.256 53.050 0.028 0.000 0.849 78 N CB -0.414 38.089 38.487 0.026 0.000 1.002 78 N HN 0.063 nan 8.380 nan 0.000 0.425 79 L N 1.590 122.848 121.223 0.058 0.000 2.021 79 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 79 L C 2.227 179.167 176.870 0.117 0.000 1.074 79 L CA 1.327 56.223 54.840 0.094 0.000 0.760 79 L CB -1.113 41.008 42.059 0.104 0.000 0.889 79 L HN 0.209 nan 8.230 nan 0.000 0.433 80 L N -1.370 119.900 121.223 0.079 0.000 2.191 80 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 80 L C 2.506 179.427 176.870 0.085 0.000 1.103 80 L CA 1.035 55.917 54.840 0.070 0.000 0.769 80 L CB -0.466 41.590 42.059 -0.005 0.000 0.908 80 L HN 0.281 nan 8.230 nan 0.000 0.438 81 K N 0.182 120.621 120.400 0.064 0.000 2.103 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 81 K C 1.940 178.584 176.600 0.074 0.000 1.052 81 K CA 1.462 57.782 56.287 0.054 0.000 0.945 81 K CB 0.106 32.627 32.500 0.035 0.000 0.722 81 K HN 0.297 nan 8.250 nan 0.000 0.443 82 S N -0.702 115.048 115.700 0.083 0.000 2.597 82 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 82 S C 0.176 174.829 174.600 0.089 0.000 0.955 82 S CA -0.748 57.495 58.200 0.072 0.000 0.933 82 S CB -0.447 62.782 63.200 0.049 0.000 0.788 82 S HN 0.259 nan 8.310 nan 0.000 0.488 83 Y N 2.605 122.918 120.300 0.022 0.000 2.805 83 Y HA 0.209 4.759 4.550 0.000 0.000 0.337 83 Y C 0.419 176.346 175.900 0.045 0.000 1.252 83 Y CA 0.710 58.825 58.100 0.025 0.000 1.515 83 Y CB 0.287 38.748 38.460 0.001 0.000 1.305 83 Y HN 0.413 nan 8.280 nan 0.000 0.600 84 E N 4.436 124.261 120.200 -0.626 0.000 2.354 84 E HA 0.160 4.510 4.350 -0.000 0.000 0.283 84 E C -2.210 174.167 176.600 -0.371 0.000 0.938 84 E CA -0.915 55.315 56.400 -0.284 0.000 0.777 84 E CB 1.172 30.799 29.700 -0.121 0.000 1.222 84 E HN 0.595 nan 8.360 nan 0.000 0.423 85 Y N 3.586 123.809 120.300 -0.128 0.000 2.320 85 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 85 Y C -0.739 175.172 175.900 0.018 0.000 1.055 85 Y CA -0.465 57.626 58.100 -0.015 0.000 1.143 85 Y CB 0.775 39.345 38.460 0.184 0.000 1.193 85 Y HN 0.363 nan 8.280 nan 0.000 0.477 86 R N 7.478 127.582 120.500 -0.660 0.000 2.387 86 R HA 0.413 4.753 4.340 -0.000 0.000 0.314 86 R C -0.881 175.001 176.300 -0.695 0.000 0.958 86 R CA -0.924 54.894 56.100 -0.469 0.000 0.846 86 R CB 1.521 31.663 30.300 -0.264 0.000 1.147 86 R HN 0.744 nan 8.270 nan 0.000 0.447 87 I N 2.122 122.514 120.570 -0.298 0.000 2.741 87 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 87 I C 1.141 177.190 176.117 -0.113 0.000 1.192 87 I CA 0.585 61.827 61.300 -0.097 0.000 1.426 87 I CB 0.405 38.420 38.000 0.026 0.000 1.367 87 I HN 0.654 nan 8.210 nan 0.000 0.563 88 G N 5.072 113.841 108.800 -0.052 0.000 2.454 88 G HA2 0.534 4.494 3.960 -0.000 0.000 0.329 88 G HA3 0.534 4.494 3.960 -0.000 0.000 0.329 88 G C -0.555 174.336 174.900 -0.015 0.000 1.177 88 G CA -0.653 44.413 45.100 -0.055 0.000 0.951 88 G HN 0.365 nan 8.290 nan 0.000 0.485 89 V N 0.830 120.732 119.914 -0.020 0.000 2.720 89 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 89 V C 1.664 177.750 176.094 -0.013 0.000 1.071 89 V CA 2.229 64.529 62.300 -0.000 0.000 1.199 89 V CB 0.695 32.524 31.823 0.009 0.000 0.900 89 V HN 1.881 nan 8.190 nan 0.000 0.494 90 G N 3.582 112.367 108.800 -0.025 0.000 2.238 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 90 G C -0.069 174.714 174.900 -0.195 0.000 0.996 90 G CA -0.007 45.033 45.100 -0.099 0.000 0.632 90 G HN 0.666 nan 8.290 nan 0.000 0.503 91 D N 0.376 120.705 120.400 -0.118 0.000 2.362 91 D HA 0.507 5.147 4.640 -0.000 0.000 0.242 91 D C 0.503 176.677 176.300 -0.209 0.000 1.132 91 D CA 0.129 54.037 54.000 -0.153 0.000 0.907 91 D CB 1.748 42.508 40.800 -0.067 0.000 1.195 91 D HN 0.247 nan 8.370 nan 0.000 0.429 92 V N 2.445 122.207 119.914 -0.254 0.000 2.459 92 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 92 V C -0.194 175.825 176.094 -0.124 0.000 1.029 92 V CA -0.866 61.328 62.300 -0.176 0.000 0.874 92 V CB 1.445 33.147 31.823 -0.203 0.000 0.985 92 V HN 0.278 nan 8.190 nan 0.000 0.438 93 L N 4.499 125.704 121.223 -0.030 0.000 2.322 93 L HA 0.562 4.902 4.340 -0.000 0.000 0.279 93 L C -0.066 176.803 176.870 -0.002 0.000 1.036 93 L CA -0.202 54.618 54.840 -0.033 0.000 0.807 93 L CB 1.469 43.533 42.059 0.009 0.000 1.226 93 L HN 0.657 nan 8.230 nan 0.000 0.433 94 M N 3.450 123.034 119.600 -0.027 0.000 2.088 94 M HA 0.446 4.926 4.480 -0.000 0.000 0.346 94 M C -1.365 174.934 176.300 -0.001 0.000 1.111 94 M CA -0.554 54.740 55.300 -0.010 0.000 1.017 94 M CB 0.774 33.354 32.600 -0.033 0.000 1.568 94 M HN 0.257 nan 8.290 nan 0.000 0.445 95 V N 4.781 124.718 119.914 0.037 0.000 2.328 95 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 95 V C -0.103 175.987 176.094 -0.006 0.000 1.021 95 V CA -0.558 61.757 62.300 0.024 0.000 0.838 95 V CB 1.237 33.108 31.823 0.080 0.000 0.999 95 V HN 0.819 nan 8.190 nan 0.000 0.447 96 T N 4.663 119.155 114.554 -0.104 0.000 2.767 96 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 96 T C -0.139 174.404 174.700 -0.262 0.000 0.963 96 T CA -0.363 61.562 62.100 -0.291 0.000 1.019 96 T CB 1.451 69.956 68.868 -0.605 0.000 0.923 96 T HN 0.350 nan 8.240 nan 0.000 0.468 97 V N 4.076 123.876 119.914 -0.189 0.000 2.340 97 V HA 0.245 4.365 4.120 -0.000 0.000 0.277 97 V C 0.086 176.220 176.094 0.066 0.000 1.017 97 V CA -1.379 60.951 62.300 0.050 0.000 0.820 97 V CB 0.456 32.366 31.823 0.145 0.000 1.028 97 V HN 0.862 nan 8.190 nan 0.000 0.436 98 W N 2.963 124.329 121.300 0.110 0.000 2.364 98 W HA -0.012 4.648 4.660 -0.000 0.000 0.343 98 W C 1.152 177.745 176.519 0.123 0.000 1.237 98 W CA 0.625 58.025 57.345 0.092 0.000 1.319 98 W CB 0.179 29.677 29.460 0.062 0.000 1.179 98 W HN 0.762 nan 8.180 nan 0.000 0.578 99 D N 0.117 120.644 120.400 0.211 0.000 3.059 99 D HA -0.230 4.410 4.640 -0.000 0.000 0.213 99 D C -0.345 175.758 176.300 -0.328 0.000 1.144 99 D CA 1.585 55.570 54.000 -0.024 0.000 0.975 99 D CB -1.382 39.401 40.800 -0.028 0.000 1.125 99 D HN 0.546 nan 8.370 nan 0.000 0.412 100 H N -2.155 116.959 119.070 0.074 0.000 2.514 100 H HA 0.212 4.768 4.556 -0.000 0.000 0.226 100 H C -1.913 173.433 175.328 0.030 0.000 1.421 100 H CA -1.039 55.049 56.048 0.066 0.000 1.394 100 H CB 1.160 30.983 29.762 0.102 0.000 1.701 100 H HN -0.061 nan 8.280 nan 0.000 0.515 101 P HA -0.208 nan 4.420 nan 0.000 0.220 101 P C 1.596 178.920 177.300 0.040 0.000 1.148 101 P CA 1.077 64.191 63.100 0.023 0.000 0.803 101 P CB 0.485 32.187 31.700 0.004 0.000 0.782 102 E N 0.342 120.588 120.200 0.076 0.000 2.265 102 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 102 E C 1.699 178.325 176.600 0.043 0.000 0.996 102 E CA 1.121 57.560 56.400 0.066 0.000 0.832 102 E CB -1.020 28.742 29.700 0.104 0.000 0.756 102 E HN 0.311 nan 8.360 nan 0.000 0.491 103 L N 0.419 121.686 121.223 0.073 0.000 2.286 103 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 103 L C 2.488 179.364 176.870 0.010 0.000 1.068 103 L CA 1.035 55.886 54.840 0.020 0.000 0.811 103 L CB -0.458 41.670 42.059 0.116 0.000 0.989 103 L HN 0.012 nan 8.230 nan 0.000 0.467 104 T N -0.511 114.062 114.554 0.032 0.000 2.708 104 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 104 T C 0.964 175.648 174.700 -0.026 0.000 1.037 104 T CA 1.838 63.929 62.100 -0.015 0.000 1.146 104 T CB -0.283 68.537 68.868 -0.080 0.000 0.865 104 T HN 0.403 nan 8.240 nan 0.000 0.435 105 T N -0.325 114.217 114.554 -0.020 0.000 3.305 105 T HA 0.334 4.684 4.350 -0.000 0.000 0.348 105 T C -2.234 172.459 174.700 -0.012 0.000 1.394 105 T CA -1.334 60.756 62.100 -0.017 0.000 1.549 105 T CB 1.690 70.549 68.868 -0.016 0.000 0.962 105 T HN 0.061 nan 8.240 nan 0.000 0.609 106 P HA 0.108 nan 4.420 nan 0.000 0.220 106 P C 1.012 178.300 177.300 -0.019 0.000 1.152 106 P CA 0.537 63.619 63.100 -0.031 0.000 0.812 106 P CB 0.112 31.774 31.700 -0.063 0.000 0.792 107 A N -0.574 122.239 122.820 -0.012 0.000 2.610 107 A HA 0.596 4.916 4.320 -0.000 0.000 0.286 107 A C 0.931 178.527 177.584 0.019 0.000 1.306 107 A CA 0.205 52.242 52.037 -0.001 0.000 0.942 107 A CB -0.741 18.259 19.000 -0.001 0.000 1.112 107 A HN 0.379 nan 8.150 nan 0.000 0.527 108 G N -0.669 108.142 108.800 0.018 0.000 2.660 108 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 108 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 108 G C 0.018 174.943 174.900 0.042 0.000 1.345 108 G CA 0.200 45.319 45.100 0.033 0.000 0.877 108 G HN 0.304 nan 8.290 nan 0.000 0.549 109 Q N -1.504 118.333 119.800 0.062 0.000 2.316 109 Q HA 0.305 4.645 4.340 -0.000 0.000 0.235 109 Q C 1.913 177.950 176.000 0.061 0.000 0.863 109 Q CA 1.007 56.836 55.803 0.044 0.000 0.939 109 Q CB 0.277 29.034 28.738 0.032 0.000 1.108 109 Q HN 0.628 nan 8.270 nan 0.000 0.522 110 Y N 0.956 121.253 120.300 -0.005 0.000 2.263 110 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 110 Y C 0.248 176.148 175.900 0.000 0.000 1.130 110 Y CA 0.573 58.672 58.100 -0.002 0.000 1.179 110 Y CB 0.483 38.943 38.460 -0.001 0.000 0.998 110 Y HN -0.158 nan 8.280 nan 0.000 0.532 111 R N 1.572 122.211 120.500 0.231 0.000 2.543 111 R HA 0.133 4.473 4.340 -0.000 0.000 0.277 111 R C 0.538 176.853 176.300 0.025 0.000 1.074 111 R CA 0.286 56.483 56.100 0.161 0.000 1.076 111 R CB 0.700 31.093 30.300 0.155 0.000 0.993 111 R HN 0.319 nan 8.270 nan 0.000 0.459 112 S N 1.615 117.320 115.700 0.009 0.000 2.566 112 S HA 0.002 4.472 4.470 -0.000 0.000 0.280 112 S C 1.380 175.985 174.600 0.008 0.000 1.343 112 S CA -0.065 58.127 58.200 -0.014 0.000 1.036 112 S CB 1.407 64.605 63.200 -0.004 0.000 0.866 112 S HN 0.704 nan 8.310 nan 0.000 0.526 113 A N 2.733 125.549 122.820 -0.008 0.000 1.908 113 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 113 A C 2.545 180.140 177.584 0.019 0.000 1.181 113 A CA 2.072 54.108 52.037 -0.001 0.000 0.627 113 A CB -1.630 17.357 19.000 -0.020 0.000 0.818 113 A HN 1.563 nan 8.150 nan 0.000 0.445 114 S N -0.655 115.052 115.700 0.011 0.000 2.474 114 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 114 S C 0.915 175.573 174.600 0.098 0.000 0.997 114 S CA 1.400 59.611 58.200 0.019 0.000 0.949 114 S CB -0.329 62.857 63.200 -0.024 0.000 0.766 114 S HN 0.454 nan 8.310 nan 0.000 0.517 115 D N 1.163 121.620 120.400 0.096 0.000 2.349 115 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 115 D C 1.165 177.540 176.300 0.125 0.000 1.063 115 D CA 1.121 55.201 54.000 0.133 0.000 0.847 115 D CB 0.620 41.481 40.800 0.102 0.000 0.933 115 D HN 0.700 nan 8.370 nan 0.000 0.513 116 T N -3.014 111.601 114.554 0.102 0.000 3.337 116 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 116 T C 0.845 175.593 174.700 0.081 0.000 0.998 116 T CA -0.476 61.667 62.100 0.073 0.000 0.948 116 T CB 0.511 69.403 68.868 0.040 0.000 1.170 116 T HN -0.043 nan 8.240 nan 0.000 0.508 117 G N 1.252 110.137 108.800 0.142 0.000 2.509 117 G HA2 0.506 4.466 3.960 -0.000 0.000 0.269 117 G HA3 0.506 4.466 3.960 -0.000 0.000 0.269 117 G C -0.585 174.439 174.900 0.206 0.000 1.416 117 G CA -0.944 44.242 45.100 0.143 0.000 1.052 117 G HN 0.452 nan 8.290 nan 0.000 0.542 118 N N -0.029 118.801 118.700 0.216 0.000 2.483 118 N HA 0.165 4.905 4.740 -0.000 0.000 0.267 118 N C -1.332 174.374 175.510 0.327 0.000 0.998 118 N CA -0.405 52.793 53.050 0.246 0.000 0.918 118 N CB 1.810 40.410 38.487 0.189 0.000 1.215 118 N HN 0.311 nan 8.380 nan 0.000 0.500 119 W N 1.330 122.645 121.300 0.025 0.000 2.216 119 W HA 0.169 4.829 4.660 -0.000 0.000 0.326 119 W C 0.483 177.018 176.519 0.026 0.000 1.319 119 W CA -0.568 56.787 57.345 0.017 0.000 1.213 119 W CB 0.344 29.813 29.460 0.014 0.000 1.171 119 W HN 0.091 nan 8.180 nan 0.000 0.557 120 V N 5.464 125.484 119.914 0.176 0.000 2.372 120 V HA 0.053 4.173 4.120 -0.000 0.000 0.261 120 V C 0.377 176.548 176.094 0.129 0.000 1.055 120 V CA -0.762 61.608 62.300 0.116 0.000 0.930 120 V CB -0.991 30.862 31.823 0.050 0.000 1.031 120 V HN 0.485 nan 8.190 nan 0.000 0.479 121 N N 2.486 121.270 118.700 0.140 0.000 2.317 121 N HA 0.091 4.831 4.740 -0.000 0.000 0.245 121 N C 1.553 177.113 175.510 0.084 0.000 1.294 121 N CA 0.290 53.417 53.050 0.128 0.000 0.924 121 N CB 0.426 38.980 38.487 0.112 0.000 1.186 121 N HN 0.691 nan 8.380 nan 0.000 0.495 122 S N -0.189 115.556 115.700 0.075 0.000 2.419 122 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 122 S C 1.109 175.734 174.600 0.042 0.000 1.019 122 S CA 1.520 59.752 58.200 0.054 0.000 0.982 122 S CB -0.392 62.837 63.200 0.049 0.000 0.789 122 S HN 0.791 nan 8.310 nan 0.000 0.490 123 D N 0.720 121.147 120.400 0.045 0.000 2.328 123 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 123 D C 1.374 177.697 176.300 0.037 0.000 1.066 123 D CA 0.558 54.581 54.000 0.038 0.000 0.861 123 D CB -0.851 39.972 40.800 0.039 0.000 0.912 123 D HN 0.598 nan 8.370 nan 0.000 0.521 124 G N 0.361 109.185 108.800 0.041 0.000 2.155 124 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 124 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 124 G C 0.470 175.394 174.900 0.041 0.000 0.983 124 G CA 0.922 46.042 45.100 0.034 0.000 0.676 124 G HN 0.795 nan 8.290 nan 0.000 0.528 125 T N -1.415 113.173 114.554 0.056 0.000 2.936 125 T HA 0.781 5.131 4.350 -0.000 0.000 0.282 125 T C 0.478 175.233 174.700 0.093 0.000 1.003 125 T CA -0.385 61.754 62.100 0.066 0.000 1.005 125 T CB 2.405 71.316 68.868 0.071 0.000 1.097 125 T HN 1.270 nan 8.240 nan 0.000 0.532 126 I N -1.823 118.807 120.570 0.099 0.000 2.910 126 I HA 0.794 4.964 4.170 -0.000 0.000 0.310 126 I C -0.855 175.365 176.117 0.172 0.000 1.043 126 I CA -1.599 59.785 61.300 0.141 0.000 1.053 126 I CB 1.589 39.668 38.000 0.133 0.000 1.242 126 I HN 0.619 nan 8.210 nan 0.000 0.452 127 F N 3.797 123.775 119.950 0.047 0.000 2.404 127 F HA 0.556 5.083 4.527 -0.000 0.000 0.345 127 F C -1.329 174.500 175.800 0.049 0.000 1.110 127 F CA -0.319 57.693 58.000 0.020 0.000 1.130 127 F CB 0.845 39.821 39.000 -0.040 0.000 1.129 127 F HN 0.474 nan 8.300 nan 0.000 0.500 128 Y N 6.882 126.586 120.300 -0.992 0.000 2.477 128 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 128 Y C -2.365 172.768 175.900 -1.279 0.000 0.981 128 Y CA -2.701 54.878 58.100 -0.868 0.000 1.033 128 Y CB 1.744 39.946 38.460 -0.430 0.000 1.245 128 Y HN 0.475 nan 8.280 nan 0.000 0.455 129 P HA -0.074 nan 4.420 nan 0.000 0.263 129 P C -0.765 176.032 177.300 -0.837 0.000 1.168 129 P CA 1.287 63.761 63.100 -1.044 0.000 0.759 129 P CB 0.134 31.087 31.700 -1.244 0.000 0.782 130 Y N 0.279 120.365 120.300 -0.356 0.000 2.884 130 Y HA -0.310 4.240 4.550 0.000 0.000 0.483 130 Y C 1.680 177.252 175.900 -0.546 0.000 1.209 130 Y CA 1.547 59.280 58.100 -0.612 0.000 2.681 130 Y CB -2.549 35.203 38.460 -1.179 0.000 0.894 130 Y HN 0.492 nan 8.280 nan 0.000 0.529 131 I N -1.350 119.066 120.570 -0.255 0.000 3.427 131 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 131 I C 1.654 177.707 176.117 -0.107 0.000 1.249 131 I CA 0.914 62.150 61.300 -0.106 0.000 1.421 131 I CB -0.045 37.925 38.000 -0.050 0.000 1.086 131 I HN 0.596 nan 8.210 nan 0.000 0.448 132 G N 2.480 111.114 108.800 -0.276 0.000 2.550 132 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.277 132 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.277 132 G C -0.285 174.554 174.900 -0.102 0.000 1.190 132 G CA 0.145 45.143 45.100 -0.171 0.000 0.971 132 G HN 0.509 nan 8.290 nan 0.000 0.559 133 K N 0.216 120.676 120.400 0.100 0.000 2.368 133 K HA 0.465 4.785 4.320 -0.000 0.000 0.282 133 K C -0.307 176.317 176.600 0.040 0.000 1.035 133 K CA -0.131 56.218 56.287 0.103 0.000 0.973 133 K CB 1.563 34.140 32.500 0.129 0.000 0.957 133 K HN 0.436 nan 8.250 nan 0.000 0.474 134 V N 3.095 123.028 119.914 0.032 0.000 2.444 134 V HA 0.091 4.211 4.120 -0.000 0.000 0.294 134 V C -0.262 175.846 176.094 0.023 0.000 1.022 134 V CA -1.008 61.298 62.300 0.010 0.000 0.850 134 V CB 1.447 33.258 31.823 -0.020 0.000 0.992 134 V HN 0.675 nan 8.190 nan 0.000 0.426 135 Q N 3.601 123.412 119.800 0.017 0.000 2.313 135 Q HA 0.382 4.722 4.340 -0.000 0.000 0.266 135 Q C 0.207 176.212 176.000 0.008 0.000 0.989 135 Q CA 0.659 56.473 55.803 0.017 0.000 0.890 135 Q CB 1.507 30.253 28.738 0.014 0.000 1.200 135 Q HN 0.826 nan 8.270 nan 0.000 0.396 136 V N 1.055 120.975 119.914 0.011 0.000 3.332 136 V HA 0.591 4.711 4.120 -0.000 0.000 0.263 136 V C 0.418 176.510 176.094 -0.004 0.000 1.562 136 V CA 0.302 62.605 62.300 0.004 0.000 1.040 136 V CB -0.251 31.579 31.823 0.012 0.000 0.857 136 V HN 0.741 nan 8.190 nan 0.000 0.428 137 A N 1.143 123.961 122.820 -0.003 0.000 2.522 137 A HA 0.540 4.860 4.320 -0.000 0.000 0.256 137 A C 1.573 179.136 177.584 -0.034 0.000 1.086 137 A CA 0.996 53.021 52.037 -0.020 0.000 0.763 137 A CB -0.812 18.181 19.000 -0.011 0.000 1.024 137 A HN 2.200 nan 8.150 nan 0.000 0.502 138 G N 2.037 110.800 108.800 -0.063 0.000 2.176 138 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 138 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 138 G C 0.308 175.169 174.900 -0.066 0.000 0.986 138 G CA 0.496 45.553 45.100 -0.071 0.000 0.643 138 G HN 0.783 nan 8.290 nan 0.000 0.522 139 K N 0.594 120.964 120.400 -0.050 0.000 2.210 139 K HA 0.650 4.970 4.320 -0.000 0.000 0.236 139 K C 0.391 176.977 176.600 -0.023 0.000 1.016 139 K CA 0.105 56.374 56.287 -0.030 0.000 0.913 139 K CB 1.141 33.633 32.500 -0.013 0.000 1.141 139 K HN 0.314 nan 8.250 nan 0.000 0.462 140 T N -2.630 111.925 114.554 0.002 0.000 2.895 140 T HA 0.176 4.526 4.350 -0.000 0.000 0.283 140 T C 1.508 176.238 174.700 0.051 0.000 1.014 140 T CA -0.928 61.194 62.100 0.037 0.000 1.037 140 T CB 1.246 70.133 68.868 0.033 0.000 1.006 140 T HN 0.338 nan 8.240 nan 0.000 0.468 141 V N 0.737 120.702 119.914 0.086 0.000 2.370 141 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 141 V C 2.403 178.522 176.094 0.043 0.000 1.068 141 V CA 2.165 64.505 62.300 0.066 0.000 1.061 141 V CB -1.877 29.995 31.823 0.083 0.000 0.656 141 V HN 0.890 nan 8.190 nan 0.000 0.455 142 S N -0.440 115.287 115.700 0.046 0.000 2.355 142 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 142 S C 2.016 176.627 174.600 0.019 0.000 1.031 142 S CA 1.746 59.966 58.200 0.034 0.000 0.993 142 S CB -0.394 62.827 63.200 0.036 0.000 0.859 142 S HN 0.708 nan 8.310 nan 0.000 0.453 143 Q N 0.555 120.365 119.800 0.016 0.000 2.045 143 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 143 Q C 2.302 178.301 176.000 -0.002 0.000 0.991 143 Q CA 1.847 57.654 55.803 0.006 0.000 0.851 143 Q CB -0.486 28.254 28.738 0.003 0.000 0.911 143 Q HN 0.346 nan 8.270 nan 0.000 0.418 144 V N 0.682 120.595 119.914 -0.002 0.000 2.287 144 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 144 V C 2.315 178.390 176.094 -0.032 0.000 1.053 144 V CA 2.250 64.540 62.300 -0.017 0.000 1.027 144 V CB -0.699 31.117 31.823 -0.013 0.000 0.646 144 V HN 0.367 nan 8.190 nan 0.000 0.447 145 R N -0.075 120.417 120.500 -0.015 0.000 2.094 145 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 145 R C 2.409 178.696 176.300 -0.021 0.000 1.137 145 R CA 2.261 58.352 56.100 -0.015 0.000 0.943 145 R CB -0.296 30.015 30.300 0.018 0.000 0.850 145 R HN 0.628 nan 8.270 nan 0.000 0.433 146 Q N -0.002 119.793 119.800 -0.009 0.000 2.084 146 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 146 Q C 1.865 177.854 176.000 -0.019 0.000 0.978 146 Q CA 1.545 57.343 55.803 -0.008 0.000 0.844 146 Q CB -0.236 28.501 28.738 -0.002 0.000 0.898 146 Q HN 0.403 nan 8.270 nan 0.000 0.426 147 D N 1.025 121.410 120.400 -0.025 0.000 2.106 147 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 147 D C 1.733 178.001 176.300 -0.053 0.000 0.997 147 D CA 1.206 55.187 54.000 -0.031 0.000 0.834 147 D CB -0.163 40.620 40.800 -0.029 0.000 0.956 147 D HN 0.198 nan 8.370 nan 0.000 0.448 148 I N 0.130 120.643 120.570 -0.094 0.000 2.286 148 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 148 I C 2.328 178.379 176.117 -0.111 0.000 1.115 148 I CA 1.089 62.292 61.300 -0.161 0.000 1.392 148 I CB -0.335 37.482 38.000 -0.305 0.000 1.065 148 I HN 0.043 nan 8.210 nan 0.000 0.418 149 T N 0.176 114.692 114.554 -0.065 0.000 2.643 149 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 149 T C 2.140 176.839 174.700 -0.003 0.000 1.045 149 T CA 1.954 64.039 62.100 -0.025 0.000 1.155 149 T CB -0.415 68.451 68.868 -0.003 0.000 0.863 149 T HN 0.546 nan 8.240 nan 0.000 0.420 150 S N 2.239 117.937 115.700 -0.002 0.000 2.359 150 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 150 S C 2.098 176.714 174.600 0.027 0.000 1.035 150 S CA 1.047 59.253 58.200 0.010 0.000 1.018 150 S CB -0.472 62.731 63.200 0.006 0.000 0.876 150 S HN 0.457 nan 8.310 nan 0.000 0.448 151 R N 0.104 120.618 120.500 0.024 0.000 2.115 151 R HA 0.132 4.472 4.340 -0.000 0.000 0.230 151 R C 1.993 178.367 176.300 0.123 0.000 1.111 151 R CA 0.990 57.125 56.100 0.060 0.000 0.976 151 R CB -0.527 29.791 30.300 0.030 0.000 0.870 151 R HN 0.328 nan 8.270 nan 0.000 0.445 152 L N 0.780 122.052 121.223 0.082 0.000 2.552 152 L HA -0.023 4.317 4.340 -0.000 0.000 0.227 152 L C 1.506 178.474 176.870 0.164 0.000 1.146 152 L CA 1.662 56.580 54.840 0.130 0.000 0.858 152 L CB -0.440 41.639 42.059 0.033 0.000 0.969 152 L HN 0.058 nan 8.230 nan 0.000 0.451 153 T N -1.775 112.841 114.554 0.103 0.000 2.904 153 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 153 T C 1.821 176.531 174.700 0.016 0.000 1.059 153 T CA 1.580 63.711 62.100 0.051 0.000 1.137 153 T CB -0.169 68.714 68.868 0.025 0.000 0.879 153 T HN 0.524 nan 8.240 nan 0.000 0.467 154 T N 0.075 114.633 114.554 0.007 0.000 2.929 154 T HA -0.099 4.251 4.350 -0.000 0.000 0.271 154 T C 1.405 175.852 174.700 -0.422 0.000 1.085 154 T CA 0.964 62.932 62.100 -0.220 0.000 1.125 154 T CB -0.406 68.273 68.868 -0.315 0.000 0.874 154 T HN 0.573 nan 8.240 nan 0.000 0.494 155 Y N 1.237 121.499 120.300 -0.064 0.000 2.535 155 Y HA 0.480 5.030 4.550 0.000 0.000 0.266 155 Y C 1.088 176.907 175.900 -0.136 0.000 1.088 155 Y CA -0.804 57.213 58.100 -0.139 0.000 1.285 155 Y CB 0.560 38.879 38.460 -0.235 0.000 1.166 155 Y HN 0.325 nan 8.280 nan 0.000 0.525 156 I N -2.061 118.530 120.570 0.035 0.000 2.802 156 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 156 I C -0.854 175.276 176.117 0.021 0.000 1.176 156 I CA -1.195 60.106 61.300 0.002 0.000 1.025 156 I CB 2.326 40.281 38.000 -0.076 0.000 1.243 156 I HN -0.122 nan 8.210 nan 0.000 0.424 157 E N 3.041 123.263 120.200 0.037 0.000 2.324 157 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 157 E C -0.221 176.411 176.600 0.054 0.000 1.028 157 E CA 0.095 56.517 56.400 0.035 0.000 0.890 157 E CB 0.560 30.279 29.700 0.032 0.000 1.004 157 E HN 0.759 nan 8.360 nan 0.000 0.431 158 S N 2.877 118.601 115.700 0.040 0.000 3.697 158 S HA -0.108 4.362 4.470 -0.000 0.000 0.388 158 S C -2.446 172.195 174.600 0.068 0.000 0.941 158 S CA 0.022 58.249 58.200 0.044 0.000 1.247 158 S CB -1.368 61.857 63.200 0.041 0.000 0.904 158 S HN 0.615 nan 8.310 nan 0.000 0.518 159 P HA 0.206 nan 4.420 nan 0.000 0.262 159 P C -0.208 177.152 177.300 0.101 0.000 1.199 159 P CA 0.257 63.404 63.100 0.078 0.000 0.763 159 P CB 0.375 32.102 31.700 0.045 0.000 0.790 160 Q N 2.601 122.505 119.800 0.173 0.000 2.368 160 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 160 Q C -0.566 175.656 176.000 0.370 0.000 0.980 160 Q CA -0.433 55.493 55.803 0.206 0.000 0.887 160 Q CB 1.449 30.297 28.738 0.183 0.000 1.221 160 Q HN 0.169 nan 8.270 nan 0.000 0.458 161 V N 2.334 122.415 119.914 0.279 0.000 2.623 161 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 161 V C -0.546 175.712 176.094 0.272 0.000 1.054 161 V CA -0.825 61.628 62.300 0.255 0.000 0.882 161 V CB 2.369 34.232 31.823 0.066 0.000 1.002 161 V HN 0.589 nan 8.190 nan 0.000 0.424 162 D N 2.486 123.077 120.400 0.319 0.000 2.467 162 D HA 0.821 5.461 4.640 -0.000 0.000 0.245 162 D C -1.379 174.969 176.300 0.079 0.000 1.038 162 D CA -0.404 53.736 54.000 0.233 0.000 1.038 162 D CB 2.464 43.506 40.800 0.404 0.000 1.278 162 D HN 0.297 nan 8.370 nan 0.000 0.564 163 V N 1.038 120.989 119.914 0.061 0.000 2.789 163 V HA 0.486 4.606 4.120 -0.000 0.000 0.300 163 V C -0.528 175.581 176.094 0.024 0.000 1.184 163 V CA -0.619 61.692 62.300 0.018 0.000 0.930 163 V CB 1.510 33.332 31.823 -0.002 0.000 1.041 163 V HN 0.777 nan 8.190 nan 0.000 0.430 164 S N 4.671 120.370 115.700 -0.001 0.000 2.811 164 S HA 0.779 5.249 4.470 -0.000 0.000 0.311 164 S C -0.956 173.587 174.600 -0.094 0.000 1.152 164 S CA -0.940 57.250 58.200 -0.016 0.000 0.864 164 S CB 2.016 65.216 63.200 -0.000 0.000 1.226 164 S HN 0.377 nan 8.310 nan 0.000 0.541 165 I N 1.848 122.296 120.570 -0.203 0.000 2.291 165 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 165 I C 1.319 177.185 176.117 -0.418 0.000 1.050 165 I CA -0.814 60.205 61.300 -0.468 0.000 1.245 165 I CB 0.020 37.309 38.000 -1.184 0.000 1.405 165 I HN 0.941 nan 8.210 nan 0.000 0.478 166 A N 5.326 127.992 122.820 -0.257 0.000 2.015 166 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 166 A C 1.082 178.548 177.584 -0.197 0.000 1.163 166 A CA 1.162 53.098 52.037 -0.168 0.000 0.646 166 A CB 0.092 19.041 19.000 -0.084 0.000 0.806 166 A HN 0.753 nan 8.150 nan 0.000 0.448 167 A N -1.168 121.463 122.820 -0.314 0.000 2.456 167 A HA 0.615 4.935 4.320 -0.000 0.000 0.288 167 A C -1.162 176.225 177.584 -0.327 0.000 1.042 167 A CA -0.512 51.380 52.037 -0.242 0.000 0.738 167 A CB 0.360 19.235 19.000 -0.209 0.000 1.266 167 A HN 0.181 nan 8.150 nan 0.000 0.407 168 F N 2.578 122.456 119.950 -0.121 0.000 2.451 168 F HA 0.380 4.907 4.527 -0.000 0.000 0.356 168 F C 1.492 177.248 175.800 -0.074 0.000 1.178 168 F CA 0.022 57.952 58.000 -0.117 0.000 1.210 168 F CB 0.897 39.784 39.000 -0.187 0.000 1.504 168 F HN 0.719 nan 8.300 nan 0.000 0.598 169 R N -0.028 120.499 120.500 0.046 0.000 2.287 169 R HA 0.004 4.344 4.340 -0.000 0.000 0.197 169 R C 2.171 178.483 176.300 0.020 0.000 0.900 169 R CA 0.926 57.022 56.100 -0.007 0.000 1.052 169 R CB 0.172 30.401 30.300 -0.119 0.000 1.117 169 R HN 0.561 nan 8.270 nan 0.000 0.568 170 S N 1.069 116.800 115.700 0.050 0.000 2.355 170 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 170 S C 0.856 175.464 174.600 0.014 0.000 1.031 170 S CA 0.648 58.863 58.200 0.024 0.000 0.993 170 S CB -0.091 63.122 63.200 0.022 0.000 0.859 170 S HN 0.215 nan 8.310 nan 0.000 0.453 171 Q N 1.328 121.182 119.800 0.089 0.000 2.306 171 Q HA 0.728 5.068 4.340 -0.000 0.000 0.265 171 Q C -0.732 175.333 176.000 0.108 0.000 1.022 171 Q CA -0.813 55.045 55.803 0.092 0.000 0.853 171 Q CB 2.049 30.867 28.738 0.134 0.000 1.327 171 Q HN 0.547 nan 8.270 nan 0.000 0.449 172 K N -1.194 119.251 120.400 0.074 0.000 2.617 172 K HA 0.732 5.052 4.320 -0.000 0.000 0.293 172 K C -1.554 174.940 176.600 -0.177 0.000 1.034 172 K CA -0.858 55.382 56.287 -0.078 0.000 0.884 172 K CB 1.166 33.557 32.500 -0.182 0.000 1.541 172 K HN 0.330 nan 8.250 nan 0.000 0.409 173 V N 1.069 120.807 119.914 -0.294 0.000 2.760 173 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 173 V C -1.658 174.225 176.094 -0.352 0.000 1.077 173 V CA -0.886 61.261 62.300 -0.254 0.000 0.910 173 V CB 1.489 33.267 31.823 -0.075 0.000 1.008 173 V HN 0.669 nan 8.190 nan 0.000 0.424 174 Y N 2.835 123.181 120.300 0.076 0.000 2.383 174 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 174 Y C 0.208 176.156 175.900 0.080 0.000 0.986 174 Y CA -0.757 57.387 58.100 0.074 0.000 1.175 174 Y CB 1.359 39.863 38.460 0.073 0.000 1.152 174 Y HN 0.348 nan 8.280 nan 0.000 0.511 175 V N 4.686 124.702 119.914 0.170 0.000 2.293 175 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 175 V C -0.170 176.010 176.094 0.144 0.000 1.021 175 V CA -0.526 61.851 62.300 0.129 0.000 0.815 175 V CB 0.536 32.397 31.823 0.063 0.000 1.025 175 V HN 0.879 nan 8.190 nan 0.000 0.448 176 T N 1.470 116.138 114.554 0.191 0.000 2.907 176 T HA 0.969 5.319 4.350 -0.000 0.000 0.290 176 T C 0.324 175.123 174.700 0.166 0.000 1.066 176 T CA -0.105 62.121 62.100 0.211 0.000 1.012 176 T CB 2.147 71.190 68.868 0.292 0.000 1.184 176 T HN 1.282 nan 8.240 nan 0.000 0.522 177 G N 0.704 109.582 108.800 0.130 0.000 2.342 177 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 177 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 177 G C -1.344 173.517 174.900 -0.066 0.000 1.243 177 G CA -0.892 44.164 45.100 -0.073 0.000 1.083 177 G HN 0.661 nan 8.290 nan 0.000 0.500 178 E N 1.179 121.295 120.200 -0.140 0.000 1.972 178 E HA 0.380 4.730 4.350 -0.000 0.000 0.292 178 E C 0.660 177.219 176.600 -0.069 0.000 1.193 178 E CA 0.376 56.727 56.400 -0.081 0.000 1.228 178 E CB 0.233 29.880 29.700 -0.088 0.000 1.167 178 E HN 1.267 nan 8.360 nan 0.000 0.479 179 V N -2.636 117.253 119.914 -0.041 0.000 3.001 179 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 179 V C 1.310 177.394 176.094 -0.017 0.000 1.099 179 V CA -0.501 61.782 62.300 -0.028 0.000 0.989 179 V CB 1.681 33.495 31.823 -0.015 0.000 1.040 179 V HN 0.260 nan 8.190 nan 0.000 0.434 180 A N 2.819 125.628 122.820 -0.019 0.000 1.863 180 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 180 A C 0.949 178.531 177.584 -0.004 0.000 1.233 180 A CA 2.424 54.453 52.037 -0.015 0.000 0.655 180 A CB -1.260 17.730 19.000 -0.017 0.000 0.839 180 A HN 1.029 nan 8.150 nan 0.000 0.454 181 N N -0.296 118.404 118.700 0.001 0.000 2.564 181 N HA 0.429 5.169 4.740 -0.000 0.000 0.248 181 N C -1.270 174.252 175.510 0.020 0.000 0.986 181 N CA -0.260 52.795 53.050 0.010 0.000 0.921 181 N CB 1.700 40.191 38.487 0.006 0.000 1.136 181 N HN 0.211 nan 8.380 nan 0.000 0.509 182 S N 1.251 116.970 115.700 0.032 0.000 2.549 182 S HA 0.668 5.138 4.470 -0.000 0.000 0.279 182 S C 0.700 175.335 174.600 0.059 0.000 1.321 182 S CA -0.433 57.799 58.200 0.053 0.000 1.054 182 S CB 1.141 64.382 63.200 0.068 0.000 0.899 182 S HN 0.743 nan 8.310 nan 0.000 0.497 183 G N 1.836 110.680 108.800 0.073 0.000 2.322 183 G HA2 0.321 4.281 3.960 -0.000 0.000 0.295 183 G HA3 0.321 4.281 3.960 -0.000 0.000 0.295 183 G C -1.860 173.086 174.900 0.076 0.000 1.369 183 G CA -1.080 44.066 45.100 0.077 0.000 0.821 183 G HN 0.534 nan 8.290 nan 0.000 0.536 184 K N 0.150 120.586 120.400 0.060 0.000 2.258 184 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 184 K C -0.366 176.207 176.600 -0.046 0.000 1.007 184 K CA 0.006 56.274 56.287 -0.031 0.000 0.941 184 K CB 0.793 33.265 32.500 -0.047 0.000 0.966 184 K HN 0.478 nan 8.250 nan 0.000 0.480 185 Q N 0.647 120.393 119.800 -0.089 0.000 2.285 185 Q HA 0.348 4.688 4.340 -0.000 0.000 0.269 185 Q C -1.229 174.717 176.000 -0.090 0.000 1.030 185 Q CA -0.782 54.976 55.803 -0.075 0.000 0.788 185 Q CB 2.247 30.946 28.738 -0.065 0.000 1.266 185 Q HN 0.715 nan 8.270 nan 0.000 0.438 186 A N 3.512 126.282 122.820 -0.082 0.000 2.488 186 A HA 0.241 4.561 4.320 -0.000 0.000 0.249 186 A C 0.178 177.692 177.584 -0.117 0.000 1.083 186 A CA -0.341 51.651 52.037 -0.074 0.000 0.768 186 A CB 0.147 19.116 19.000 -0.053 0.000 1.017 186 A HN 0.604 nan 8.150 nan 0.000 0.496 187 I N 2.875 123.433 120.570 -0.020 0.000 2.648 187 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 187 I C 1.273 177.307 176.117 -0.138 0.000 1.153 187 I CA 1.143 62.464 61.300 0.036 0.000 1.426 187 I CB 0.024 38.163 38.000 0.232 0.000 1.381 187 I HN 0.959 nan 8.210 nan 0.000 0.571 188 T N 2.544 116.908 114.554 -0.316 0.000 2.598 188 T HA 0.241 4.591 4.350 -0.000 0.000 0.289 188 T C 0.863 175.357 174.700 -0.344 0.000 1.056 188 T CA -0.627 60.839 62.100 -1.057 0.000 1.088 188 T CB 0.897 68.720 68.868 -1.742 0.000 1.519 188 T HN 0.515 nan 8.240 nan 0.000 0.488 189 N N -0.116 118.345 118.700 -0.399 0.000 2.512 189 N HA 0.053 4.793 4.740 -0.000 0.000 0.183 189 N C 0.102 175.633 175.510 0.034 0.000 1.073 189 N CA 0.214 53.328 53.050 0.107 0.000 0.911 189 N CB -0.478 38.093 38.487 0.141 0.000 0.964 189 N HN 0.541 nan 8.380 nan 0.000 0.447 190 I N 1.457 121.898 120.570 -0.215 0.000 2.428 190 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 190 I C -2.188 173.558 176.117 -0.618 0.000 0.985 190 I CA -2.588 58.510 61.300 -0.336 0.000 1.260 190 I CB 1.599 39.440 38.000 -0.266 0.000 1.389 190 I HN -0.142 nan 8.210 nan 0.000 0.484 191 P HA 0.151 nan 4.420 nan 0.000 0.271 191 P C -1.010 176.006 177.300 -0.473 0.000 1.216 191 P CA -0.300 62.178 63.100 -1.037 0.000 0.776 191 P CB 0.554 31.773 31.700 -0.802 0.000 0.881 192 L N 3.870 124.890 121.223 -0.337 0.000 2.337 192 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 192 L C 0.129 176.902 176.870 -0.161 0.000 1.018 192 L CA -0.085 54.630 54.840 -0.207 0.000 0.876 192 L CB 0.210 42.176 42.059 -0.156 0.000 1.236 192 L HN 0.393 nan 8.230 nan 0.000 0.436 193 T N 0.422 114.894 114.554 -0.135 0.000 2.902 193 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 193 T C 1.479 176.150 174.700 -0.048 0.000 0.992 193 T CA -0.425 61.623 62.100 -0.087 0.000 1.015 193 T CB 1.337 70.155 68.868 -0.084 0.000 1.044 193 T HN 0.184 nan 8.240 nan 0.000 0.520 194 V N 1.497 121.410 119.914 -0.003 0.000 2.277 194 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 194 V C 2.691 178.786 176.094 0.001 0.000 1.067 194 V CA 2.748 65.061 62.300 0.022 0.000 1.047 194 V CB -1.030 30.836 31.823 0.073 0.000 0.649 194 V HN 0.948 nan 8.190 nan 0.000 0.447 195 M N 0.066 119.659 119.600 -0.012 0.000 2.065 195 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 195 M C 1.898 178.179 176.300 -0.031 0.000 1.071 195 M CA 2.095 57.384 55.300 -0.019 0.000 1.109 195 M CB -0.851 31.729 32.600 -0.033 0.000 1.313 195 M HN 0.401 nan 8.290 nan 0.000 0.408 196 D N -0.123 120.246 120.400 -0.053 0.000 2.126 196 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 196 D C 1.847 178.116 176.300 -0.052 0.000 1.001 196 D CA 2.080 56.041 54.000 -0.066 0.000 0.841 196 D CB -0.462 40.279 40.800 -0.100 0.000 0.949 196 D HN 0.529 nan 8.370 nan 0.000 0.446 197 A N 1.033 123.826 122.820 -0.045 0.000 1.978 197 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 197 A C 2.277 179.852 177.584 -0.014 0.000 1.170 197 A CA 0.924 52.942 52.037 -0.031 0.000 0.636 197 A CB -0.394 18.595 19.000 -0.019 0.000 0.810 197 A HN 0.155 nan 8.150 nan 0.000 0.448 198 I N 0.369 120.935 120.570 -0.006 0.000 2.193 198 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 198 I C 2.139 178.252 176.117 -0.006 0.000 1.084 198 I CA 1.184 62.486 61.300 0.003 0.000 1.365 198 I CB -1.670 36.340 38.000 0.018 0.000 1.064 198 I HN 0.429 nan 8.210 nan 0.000 0.410 199 N N 1.290 119.982 118.700 -0.013 0.000 2.043 199 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 199 N C 1.924 177.420 175.510 -0.024 0.000 1.037 199 N CA 1.746 54.785 53.050 -0.019 0.000 0.851 199 N CB -0.079 38.392 38.487 -0.025 0.000 1.027 199 N HN 0.314 nan 8.380 nan 0.000 0.422 200 A N 1.311 124.113 122.820 -0.031 0.000 1.958 200 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 200 A C 2.188 179.759 177.584 -0.022 0.000 1.178 200 A CA 2.006 54.023 52.037 -0.033 0.000 0.642 200 A CB -0.639 18.334 19.000 -0.044 0.000 0.816 200 A HN 0.405 nan 8.150 nan 0.000 0.453 201 A N -2.227 120.584 122.820 -0.015 0.000 2.238 201 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 201 A C 1.803 179.382 177.584 -0.009 0.000 1.177 201 A CA 1.190 53.223 52.037 -0.007 0.000 0.804 201 A CB -0.892 18.108 19.000 0.001 0.000 0.823 201 A HN 1.980 nan 8.150 nan 0.000 0.482 202 G N -2.629 106.162 108.800 -0.014 0.000 2.157 202 G HA2 0.272 4.232 3.960 -0.000 0.000 0.239 202 G HA3 0.272 4.232 3.960 -0.000 0.000 0.239 202 G C 1.309 176.197 174.900 -0.020 0.000 0.982 202 G CA 0.380 45.470 45.100 -0.016 0.000 0.650 202 G HN 2.420 nan 8.290 nan 0.000 0.527 203 G N -1.471 107.318 108.800 -0.018 0.000 2.710 203 G HA2 0.151 4.111 3.960 -0.000 0.000 0.668 203 G HA3 0.151 4.111 3.960 -0.000 0.000 0.668 203 G C -0.190 174.693 174.900 -0.028 0.000 1.320 203 G CA -0.326 44.761 45.100 -0.021 0.000 0.860 203 G HN 1.250 nan 8.290 nan 0.000 0.538 204 L N 0.791 121.989 121.223 -0.040 0.000 2.349 204 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 204 L C 1.476 178.300 176.870 -0.077 0.000 1.115 204 L CA -0.176 54.630 54.840 -0.056 0.000 0.820 204 L CB 1.026 43.043 42.059 -0.070 0.000 1.135 204 L HN 1.216 nan 8.230 nan 0.000 0.445 205 A N 2.533 125.311 122.820 -0.070 0.000 2.475 205 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 205 A C 1.319 178.843 177.584 -0.101 0.000 1.087 205 A CA 0.553 52.548 52.037 -0.071 0.000 0.779 205 A CB 0.146 19.112 19.000 -0.056 0.000 1.036 205 A HN 0.975 nan 8.150 nan 0.000 0.506 206 A N 0.826 123.590 122.820 -0.093 0.000 1.841 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 206 A C 1.140 178.645 177.584 -0.132 0.000 1.199 206 A CA 1.898 53.866 52.037 -0.115 0.000 0.621 206 A CB -0.795 18.153 19.000 -0.087 0.000 0.835 206 A HN 0.973 nan 8.150 nan 0.000 0.445 207 D N -0.022 120.321 120.400 -0.096 0.000 3.057 207 D HA 0.479 5.119 4.640 -0.000 0.000 0.246 207 D C -0.180 176.072 176.300 -0.079 0.000 1.238 207 D CA 0.321 54.269 54.000 -0.087 0.000 0.949 207 D CB -0.421 40.343 40.800 -0.061 0.000 1.086 207 D HN 0.382 nan 8.370 nan 0.000 0.487 208 A N 0.669 123.427 122.820 -0.102 0.000 2.292 208 A HA 0.340 4.660 4.320 -0.000 0.000 0.319 208 A C -0.081 177.499 177.584 -0.007 0.000 1.206 208 A CA -0.872 51.122 52.037 -0.071 0.000 0.835 208 A CB 0.826 19.780 19.000 -0.078 0.000 1.164 208 A HN 0.180 nan 8.150 nan 0.000 0.505 209 D N 3.800 124.217 120.400 0.028 0.000 2.545 209 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 209 D C 1.035 177.465 176.300 0.216 0.000 1.150 209 D CA -0.457 53.614 54.000 0.117 0.000 1.046 209 D CB -0.046 40.782 40.800 0.048 0.000 1.098 209 D HN 0.592 nan 8.370 nan 0.000 0.502 210 W N 3.221 124.493 121.300 -0.047 0.000 2.699 210 W HA 0.022 4.682 4.660 0.000 0.000 0.249 210 W C 0.636 177.161 176.519 0.011 0.000 1.280 210 W CA -0.154 57.178 57.345 -0.021 0.000 1.345 210 W CB -0.913 28.547 29.460 -0.001 0.000 1.128 210 W HN 0.254 nan 8.180 nan 0.000 0.642 211 R N 0.731 121.181 120.500 -0.083 0.000 2.310 211 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 211 R C 0.528 176.786 176.300 -0.070 0.000 0.933 211 R CA 0.456 56.426 56.100 -0.217 0.000 1.054 211 R CB -0.180 29.978 30.300 -0.236 0.000 0.985 211 R HN 0.078 nan 8.270 nan 0.000 0.489 212 N N 0.361 119.059 118.700 -0.003 0.000 2.466 212 N HA 0.089 4.829 4.740 -0.000 0.000 0.272 212 N C -0.745 174.787 175.510 0.037 0.000 1.455 212 N CA -0.025 53.037 53.050 0.019 0.000 0.875 212 N CB 1.554 40.060 38.487 0.031 0.000 1.372 212 N HN -0.134 nan 8.380 nan 0.000 0.492 213 V N 1.378 121.310 119.914 0.030 0.000 2.788 213 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 213 V C 0.689 176.821 176.094 0.064 0.000 1.069 213 V CA 0.134 62.452 62.300 0.030 0.000 1.173 213 V CB 1.263 33.108 31.823 0.036 0.000 0.925 213 V HN -0.081 nan 8.190 nan 0.000 0.492 214 V N 5.975 125.955 119.914 0.110 0.000 2.350 214 V HA 0.354 4.474 4.120 -0.000 0.000 0.285 214 V C -0.348 175.824 176.094 0.130 0.000 1.014 214 V CA -0.445 61.942 62.300 0.146 0.000 0.831 214 V CB 1.359 33.333 31.823 0.251 0.000 1.000 214 V HN 0.658 nan 8.190 nan 0.000 0.433 215 L N 5.699 126.961 121.223 0.065 0.000 2.262 215 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 215 L C 0.296 177.200 176.870 0.057 0.000 1.035 215 L CA 0.572 55.441 54.840 0.048 0.000 0.820 215 L CB 1.516 43.553 42.059 -0.038 0.000 1.204 215 L HN 0.650 nan 8.230 nan 0.000 0.424 216 T N 4.207 118.816 114.554 0.092 0.000 2.738 216 T HA 0.357 4.707 4.350 -0.000 0.000 0.298 216 T C -0.963 173.818 174.700 0.135 0.000 0.962 216 T CA -0.035 62.116 62.100 0.085 0.000 0.972 216 T CB -0.092 68.814 68.868 0.064 0.000 0.928 216 T HN 0.635 nan 8.240 nan 0.000 0.474 217 H N 2.916 121.987 119.070 0.002 0.000 2.782 217 H HA 0.351 4.907 4.556 -0.000 0.000 0.347 217 H C 0.021 175.332 175.328 -0.029 0.000 1.038 217 H CA -0.649 55.399 56.048 -0.001 0.000 1.255 217 H CB 0.440 30.213 29.762 0.017 0.000 1.623 217 H HN 0.746 nan 8.280 nan 0.000 0.525 218 N N 3.786 122.166 118.700 -0.533 0.000 2.671 218 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 218 N C 0.288 175.671 175.510 -0.211 0.000 1.053 218 N CA 0.498 53.284 53.050 -0.440 0.000 0.732 218 N CB -0.756 37.367 38.487 -0.607 0.000 0.887 218 N HN 1.173 nan 8.380 nan 0.000 0.546 219 G N 0.742 109.466 108.800 -0.126 0.000 2.412 219 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.297 219 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.297 219 G C -0.158 174.707 174.900 -0.058 0.000 0.965 219 G CA 1.290 46.347 45.100 -0.073 0.000 1.134 219 G HN 0.635 nan 8.290 nan 0.000 0.511 220 K N 0.119 120.494 120.400 -0.043 0.000 2.553 220 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 220 K C -0.599 176.004 176.600 0.005 0.000 0.953 220 K CA -1.018 55.257 56.287 -0.019 0.000 0.800 220 K CB 1.288 33.774 32.500 -0.024 0.000 1.243 220 K HN 0.047 nan 8.250 nan 0.000 0.435 221 D N 1.931 122.335 120.400 0.006 0.000 2.478 221 D HA 0.051 4.691 4.640 -0.000 0.000 0.234 221 D C -0.659 175.647 176.300 0.010 0.000 1.154 221 D CA 1.011 55.020 54.000 0.015 0.000 0.874 221 D CB 1.047 41.857 40.800 0.015 0.000 1.198 221 D HN 0.453 nan 8.370 nan 0.000 0.455 222 T N 1.477 116.035 114.554 0.007 0.000 3.483 222 T HA 0.165 4.515 4.350 -0.000 0.000 0.329 222 T C -0.254 174.443 174.700 -0.005 0.000 1.014 222 T CA -0.833 61.255 62.100 -0.019 0.000 1.056 222 T CB 1.748 70.558 68.868 -0.096 0.000 1.090 222 T HN 0.178 nan 8.240 nan 0.000 0.460 223 K N 2.951 123.359 120.400 0.013 0.000 2.237 223 K HA 0.642 4.962 4.320 -0.000 0.000 0.270 223 K C -0.941 175.678 176.600 0.032 0.000 1.015 223 K CA -0.262 56.041 56.287 0.027 0.000 0.949 223 K CB 0.375 32.891 32.500 0.026 0.000 0.976 223 K HN 0.568 nan 8.250 nan 0.000 0.472 224 I N 2.411 123.002 120.570 0.035 0.000 2.548 224 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 224 I C -1.018 175.104 176.117 0.009 0.000 1.103 224 I CA -0.634 60.694 61.300 0.048 0.000 1.049 224 I CB 2.191 40.236 38.000 0.076 0.000 1.232 224 I HN 0.555 nan 8.210 nan 0.000 0.429 225 S N 6.520 122.207 115.700 -0.022 0.000 2.409 225 S HA 0.397 4.867 4.470 -0.000 0.000 0.308 225 S C 1.000 175.520 174.600 -0.134 0.000 1.080 225 S CA -0.550 57.592 58.200 -0.096 0.000 1.081 225 S CB 0.332 63.480 63.200 -0.087 0.000 1.009 225 S HN 0.601 nan 8.310 nan 0.000 0.502 226 L N 4.648 125.794 121.223 -0.128 0.000 2.376 226 L HA -0.001 4.339 4.340 -0.000 0.000 0.219 226 L C 1.991 178.695 176.870 -0.276 0.000 1.133 226 L CA 0.699 55.506 54.840 -0.056 0.000 0.816 226 L CB -0.566 41.601 42.059 0.180 0.000 0.933 226 L HN 0.767 nan 8.230 nan 0.000 0.449 227 Y N 1.409 121.125 120.300 -0.973 0.000 2.089 227 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 227 Y C 2.544 178.152 175.900 -0.486 0.000 1.139 227 Y CA 1.470 58.817 58.100 -1.254 0.000 1.123 227 Y CB -0.486 37.167 38.460 -1.345 0.000 0.980 227 Y HN 0.068 nan 8.280 nan 0.000 0.493 228 A N 0.851 123.325 122.820 -0.577 0.000 1.908 228 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 228 A C 2.478 179.853 177.584 -0.348 0.000 1.181 228 A CA 1.951 53.697 52.037 -0.486 0.000 0.627 228 A CB -1.309 17.563 19.000 -0.213 0.000 0.818 228 A HN 0.658 nan 8.150 nan 0.000 0.445 229 L N -1.377 119.705 121.223 -0.235 0.000 1.973 229 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 229 L C 2.848 179.645 176.870 -0.122 0.000 1.073 229 L CA 1.925 56.680 54.840 -0.142 0.000 0.746 229 L CB -0.251 41.761 42.059 -0.077 0.000 0.891 229 L HN 0.433 nan 8.230 nan 0.000 0.433 230 M N -1.304 118.251 119.600 -0.075 0.000 2.200 230 M HA -0.213 4.267 4.480 -0.000 0.000 0.265 230 M C 2.166 178.457 176.300 -0.015 0.000 1.066 230 M CA 1.643 56.947 55.300 0.007 0.000 1.127 230 M CB -0.118 32.567 32.600 0.141 0.000 1.379 230 M HN 0.316 nan 8.290 nan 0.000 0.420 231 Q N -0.090 119.655 119.800 -0.091 0.000 2.297 231 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 231 Q C 1.511 177.379 176.000 -0.221 0.000 0.931 231 Q CA 0.742 56.487 55.803 -0.097 0.000 0.885 231 Q CB 0.518 29.246 28.738 -0.017 0.000 0.991 231 Q HN 0.117 nan 8.270 nan 0.000 0.498 232 K N -1.121 119.059 120.400 -0.367 0.000 2.348 232 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 232 K C 0.985 177.473 176.600 -0.188 0.000 1.052 232 K CA 0.871 56.968 56.287 -0.316 0.000 1.004 232 K CB 0.937 33.159 32.500 -0.463 0.000 0.873 232 K HN 0.291 nan 8.250 nan 0.000 0.523 233 G N 2.264 110.965 108.800 -0.166 0.000 2.141 233 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 233 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 233 G C -0.480 174.356 174.900 -0.107 0.000 0.984 233 G CA 0.121 45.154 45.100 -0.112 0.000 0.660 233 G HN 0.286 nan 8.290 nan 0.000 0.525 234 D N 0.926 121.248 120.400 -0.131 0.000 2.402 234 D HA 0.367 5.007 4.640 -0.000 0.000 0.235 234 D C 1.820 178.058 176.300 -0.104 0.000 1.226 234 D CA -0.434 53.499 54.000 -0.111 0.000 0.918 234 D CB -0.129 40.599 40.800 -0.120 0.000 1.043 234 D HN 0.268 nan 8.370 nan 0.000 0.506 235 L N 2.566 123.732 121.223 -0.095 0.000 2.610 235 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 235 L C 1.979 178.769 176.870 -0.133 0.000 1.149 235 L CA 0.241 55.020 54.840 -0.103 0.000 0.872 235 L CB -0.320 41.687 42.059 -0.087 0.000 0.992 235 L HN 0.308 nan 8.230 nan 0.000 0.447 236 T N -0.689 113.794 114.554 -0.119 0.000 2.881 236 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 236 T C 1.883 176.469 174.700 -0.189 0.000 1.068 236 T CA 1.068 63.089 62.100 -0.133 0.000 1.131 236 T CB -0.047 68.774 68.868 -0.078 0.000 0.871 236 T HN 0.329 nan 8.240 nan 0.000 0.479 237 Q N 0.816 120.534 119.800 -0.138 0.000 2.378 237 Q HA 0.152 4.492 4.340 -0.000 0.000 0.205 237 Q C 0.900 176.828 176.000 -0.120 0.000 0.954 237 Q CA 0.276 56.034 55.803 -0.076 0.000 0.901 237 Q CB -0.331 28.381 28.738 -0.043 0.000 0.981 237 Q HN 0.372 nan 8.270 nan 0.000 0.483 238 N N 0.761 119.331 118.700 -0.217 0.000 2.524 238 N HA 0.108 4.848 4.740 -0.000 0.000 0.283 238 N C -1.281 174.004 175.510 -0.374 0.000 1.142 238 N CA 0.087 53.036 53.050 -0.168 0.000 0.984 238 N CB 0.505 38.925 38.487 -0.113 0.000 1.155 238 N HN -0.002 nan 8.380 nan 0.000 0.467 239 H N 0.209 119.262 119.070 -0.029 0.000 2.930 239 H HA 0.403 4.959 4.556 -0.000 0.000 0.371 239 H C -0.910 174.382 175.328 -0.061 0.000 1.169 239 H CA -0.807 55.224 56.048 -0.027 0.000 1.157 239 H CB 1.350 31.105 29.762 -0.011 0.000 1.789 239 H HN 0.355 nan 8.280 nan 0.000 0.547 240 L N 2.472 123.725 121.223 0.049 0.000 2.397 240 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 240 L C -1.147 175.595 176.870 -0.214 0.000 1.148 240 L CA 0.059 54.830 54.840 -0.115 0.000 0.825 240 L CB 0.157 42.120 42.059 -0.160 0.000 1.117 240 L HN 0.472 nan 8.230 nan 0.000 0.456 241 L N 5.234 126.289 121.223 -0.280 0.000 2.331 241 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 241 L C -1.094 175.560 176.870 -0.360 0.000 1.022 241 L CA -0.647 54.066 54.840 -0.210 0.000 0.812 241 L CB 1.276 43.291 42.059 -0.075 0.000 1.257 241 L HN 0.505 nan 8.230 nan 0.000 0.435 242 Y N -0.582 119.720 120.300 0.004 0.000 2.570 242 Y HA 0.327 4.877 4.550 0.000 0.000 0.345 242 Y C 0.276 176.215 175.900 0.065 0.000 1.014 242 Y CA -1.060 57.077 58.100 0.062 0.000 1.063 242 Y CB 1.209 39.698 38.460 0.050 0.000 1.272 242 Y HN 0.511 nan 8.280 nan 0.000 0.477 243 H N 0.240 119.451 119.070 0.236 0.000 2.928 243 H HA 0.310 4.866 4.556 -0.000 0.000 0.338 243 H C 0.874 176.304 175.328 0.170 0.000 1.047 243 H CA 0.916 57.049 56.048 0.142 0.000 1.435 243 H CB 0.582 30.413 29.762 0.115 0.000 1.428 243 H HN 0.899 nan 8.280 nan 0.000 0.590 244 G N 3.214 112.093 108.800 0.132 0.000 2.254 244 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 244 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 244 G C -0.191 174.849 174.900 0.233 0.000 1.003 244 G CA 0.093 45.311 45.100 0.197 0.000 0.622 244 G HN 0.719 nan 8.290 nan 0.000 0.507 245 D N 0.929 121.439 120.400 0.183 0.000 2.571 245 D HA 0.359 4.999 4.640 -0.000 0.000 0.231 245 D C 0.784 177.224 176.300 0.233 0.000 1.133 245 D CA 0.707 54.827 54.000 0.200 0.000 0.862 245 D CB 0.519 41.419 40.800 0.166 0.000 1.179 245 D HN 0.459 nan 8.370 nan 0.000 0.474 246 I N 2.363 123.063 120.570 0.217 0.000 2.378 246 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 246 I C -0.542 175.688 176.117 0.188 0.000 0.992 246 I CA -0.982 60.459 61.300 0.234 0.000 1.154 246 I CB 1.519 39.626 38.000 0.178 0.000 1.315 246 I HN 0.044 nan 8.210 nan 0.000 0.448 247 L N 7.998 129.337 121.223 0.194 0.000 2.324 247 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 247 L C -1.279 175.719 176.870 0.213 0.000 1.012 247 L CA -0.251 54.686 54.840 0.162 0.000 0.859 247 L CB 0.728 42.850 42.059 0.104 0.000 1.224 247 L HN 0.376 nan 8.230 nan 0.000 0.429 248 F N 5.867 125.853 119.950 0.061 0.000 2.427 248 F HA 0.639 5.166 4.527 0.000 0.000 0.346 248 F C -0.636 175.197 175.800 0.056 0.000 1.120 248 F CA -0.830 57.204 58.000 0.056 0.000 1.033 248 F CB 1.006 40.035 39.000 0.048 0.000 1.126 248 F HN 0.302 nan 8.300 nan 0.000 0.462 249 I N 8.885 129.018 120.570 -0.727 0.000 2.307 249 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 249 I C -2.262 173.252 176.117 -1.004 0.000 1.021 249 I CA -2.394 58.546 61.300 -0.600 0.000 1.224 249 I CB 0.883 38.726 38.000 -0.263 0.000 1.376 249 I HN 0.431 nan 8.210 nan 0.000 0.470 250 P HA 0.219 nan 4.420 nan 0.000 0.275 250 P C -0.493 176.718 177.300 -0.149 0.000 1.228 250 P CA -0.484 62.400 63.100 -0.359 0.000 0.786 250 P CB 0.703 32.384 31.700 -0.032 0.000 0.927 251 S N 1.204 116.881 115.700 -0.039 0.000 2.645 251 S HA 0.141 4.611 4.470 -0.000 0.000 0.266 251 S C 1.080 175.677 174.600 -0.004 0.000 1.258 251 S CA -0.499 57.691 58.200 -0.017 0.000 0.990 251 S CB 0.113 63.321 63.200 0.012 0.000 0.967 251 S HN 0.499 nan 8.310 nan 0.000 0.556 252 N N 0.165 118.854 118.700 -0.019 0.000 2.571 252 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 252 N C 0.260 175.744 175.510 -0.042 0.000 1.154 252 N CA 0.575 53.606 53.050 -0.032 0.000 0.907 252 N CB -0.691 37.768 38.487 -0.046 0.000 0.977 252 N HN 0.566 nan 8.380 nan 0.000 0.449 253 D N 1.141 121.534 120.400 -0.011 0.000 2.190 253 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 253 D C 0.437 176.733 176.300 -0.006 0.000 0.992 253 D CA 1.420 55.422 54.000 0.003 0.000 0.854 253 D CB -0.224 40.602 40.800 0.043 0.000 0.936 253 D HN 0.650 nan 8.370 nan 0.000 0.462 254 D N -0.676 119.722 120.400 -0.004 0.000 2.368 254 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 254 D C 0.446 176.631 176.300 -0.192 0.000 1.112 254 D CA -0.103 53.885 54.000 -0.021 0.000 0.834 254 D CB -0.564 40.301 40.800 0.108 0.000 0.953 254 D HN 0.177 nan 8.370 nan 0.000 0.505 255 L N 0.659 121.762 121.223 -0.200 0.000 2.783 255 L HA 0.263 4.603 4.340 -0.000 0.000 0.235 255 L C 0.149 176.809 176.870 -0.350 0.000 1.260 255 L CA -0.444 54.251 54.840 -0.243 0.000 1.184 255 L CB 0.056 42.035 42.059 -0.133 0.000 1.472 255 L HN -0.221 nan 8.230 nan 0.000 0.426 256 K N 1.438 121.474 120.400 -0.608 0.000 2.172 256 K HA 0.586 4.906 4.320 -0.000 0.000 0.276 256 K C -0.520 175.643 176.600 -0.729 0.000 1.013 256 K CA -0.475 55.393 56.287 -0.699 0.000 0.913 256 K CB 2.902 34.903 32.500 -0.831 0.000 1.055 256 K HN -0.028 nan 8.250 nan 0.000 0.461 257 V N 4.318 123.814 119.914 -0.698 0.000 2.569 257 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 257 V C -1.106 174.689 176.094 -0.499 0.000 1.044 257 V CA -0.912 61.088 62.300 -0.501 0.000 0.874 257 V CB 1.083 32.775 31.823 -0.218 0.000 1.002 257 V HN 0.498 nan 8.190 nan 0.000 0.424 258 F N 3.737 123.727 119.950 0.067 0.000 2.404 258 F HA 0.595 5.122 4.527 -0.000 0.000 0.354 258 F C 0.195 176.053 175.800 0.097 0.000 1.122 258 F CA -0.939 57.111 58.000 0.084 0.000 1.080 258 F CB 1.606 40.670 39.000 0.107 0.000 1.131 258 F HN 0.167 nan 8.300 nan 0.000 0.471 259 V N 5.665 125.715 119.914 0.227 0.000 2.311 259 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 259 V C 0.036 176.231 176.094 0.169 0.000 1.022 259 V CA -0.449 61.952 62.300 0.169 0.000 0.830 259 V CB 0.747 32.627 31.823 0.094 0.000 1.012 259 V HN 0.773 nan 8.190 nan 0.000 0.452 260 M N 3.084 122.808 119.600 0.206 0.000 2.716 260 M HA 0.886 5.366 4.480 -0.000 0.000 0.307 260 M C 0.646 176.992 176.300 0.077 0.000 1.223 260 M CA -0.092 55.331 55.300 0.205 0.000 0.871 260 M CB 2.419 35.203 32.600 0.306 0.000 1.739 260 M HN 0.816 nan 8.290 nan 0.000 0.475 261 G N 1.070 109.868 108.800 -0.003 0.000 2.378 261 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.198 261 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.198 261 G C -1.080 173.713 174.900 -0.178 0.000 1.223 261 G CA -0.709 44.194 45.100 -0.328 0.000 1.088 261 G HN 0.695 nan 8.290 nan 0.000 0.530 262 E N 0.676 120.740 120.200 -0.225 0.000 1.842 262 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 262 E C 0.439 176.991 176.600 -0.081 0.000 1.171 262 E CA 0.400 56.736 56.400 -0.108 0.000 1.127 262 E CB -0.069 29.578 29.700 -0.089 0.000 1.100 262 E HN 1.424 nan 8.360 nan 0.000 0.456 263 V N 0.038 119.921 119.914 -0.052 0.000 3.007 263 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 263 V C 1.489 177.576 176.094 -0.012 0.000 1.120 263 V CA -0.452 61.830 62.300 -0.030 0.000 0.980 263 V CB 1.407 33.217 31.823 -0.022 0.000 1.033 263 V HN 0.329 nan 8.190 nan 0.000 0.429 264 G N 0.918 109.714 108.800 -0.008 0.000 2.596 264 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 264 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 264 G C 0.603 175.506 174.900 0.004 0.000 1.120 264 G CA 1.757 46.856 45.100 -0.002 0.000 0.752 264 G HN 1.063 nan 8.290 nan 0.000 0.596 265 K N -0.442 119.963 120.400 0.009 0.000 2.610 265 K HA 0.213 4.533 4.320 -0.000 0.000 0.274 265 K C -0.883 175.734 176.600 0.028 0.000 1.049 265 K CA -0.411 55.886 56.287 0.017 0.000 0.945 265 K CB 0.835 33.345 32.500 0.016 0.000 1.313 265 K HN 0.156 nan 8.250 nan 0.000 0.463 266 Q N 2.061 121.883 119.800 0.038 0.000 2.289 266 Q HA 0.236 4.576 4.340 -0.000 0.000 0.273 266 Q C -0.784 175.259 176.000 0.070 0.000 1.029 266 Q CA 0.361 56.200 55.803 0.060 0.000 0.896 266 Q CB 1.190 29.969 28.738 0.069 0.000 1.182 266 Q HN 0.544 nan 8.270 nan 0.000 0.385 267 S N 1.089 116.842 115.700 0.088 0.000 2.607 267 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 267 S C -0.791 173.885 174.600 0.128 0.000 1.148 267 S CA -0.905 57.347 58.200 0.087 0.000 0.833 267 S CB 2.080 65.310 63.200 0.051 0.000 1.130 267 S HN 0.459 nan 8.310 nan 0.000 0.470 268 T N 2.080 116.710 114.554 0.126 0.000 2.875 268 T HA 0.681 5.031 4.350 -0.000 0.000 0.284 268 T C -0.581 174.110 174.700 -0.014 0.000 0.995 268 T CA -0.440 61.730 62.100 0.116 0.000 1.060 268 T CB 0.238 69.230 68.868 0.207 0.000 0.967 268 T HN 0.343 nan 8.240 nan 0.000 0.476 269 L N 2.019 123.162 121.223 -0.133 0.000 2.327 269 L HA 0.645 4.985 4.340 -0.000 0.000 0.258 269 L C -0.252 176.505 176.870 -0.188 0.000 1.024 269 L CA -1.137 53.626 54.840 -0.128 0.000 0.825 269 L CB 2.314 44.312 42.059 -0.102 0.000 1.386 269 L HN 0.401 nan 8.230 nan 0.000 0.417 270 K N 1.449 121.769 120.400 -0.134 0.000 2.375 270 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 270 K C -1.118 175.415 176.600 -0.111 0.000 0.942 270 K CA -0.752 55.451 56.287 -0.140 0.000 0.806 270 K CB 2.704 35.143 32.500 -0.101 0.000 1.227 270 K HN 0.475 nan 8.250 nan 0.000 0.430 271 M N 2.058 121.590 119.600 -0.113 0.000 2.250 271 M HA 0.092 4.572 4.480 -0.000 0.000 0.344 271 M C 0.202 176.466 176.300 -0.060 0.000 1.150 271 M CA -0.373 54.877 55.300 -0.083 0.000 1.147 271 M CB 0.433 32.982 32.600 -0.084 0.000 1.498 271 M HN 0.665 nan 8.290 nan 0.000 0.461 272 D N 1.233 121.603 120.400 -0.050 0.000 2.507 272 D HA 0.217 4.857 4.640 -0.000 0.000 0.280 272 D C 0.640 176.930 176.300 -0.016 0.000 1.219 272 D CA -0.426 53.543 54.000 -0.051 0.000 1.085 272 D CB 0.473 41.237 40.800 -0.059 0.000 1.134 272 D HN 0.451 nan 8.370 nan 0.000 0.583 273 R N -0.956 119.512 120.500 -0.053 0.000 2.189 273 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 273 R C 1.989 178.431 176.300 0.237 0.000 1.092 273 R CA 1.365 57.482 56.100 0.029 0.000 0.989 273 R CB -0.232 29.803 30.300 -0.442 0.000 0.876 273 R HN 0.590 nan 8.270 nan 0.000 0.457 274 S N -1.030 114.715 115.700 0.075 0.000 2.527 274 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 274 S C 1.145 175.722 174.600 -0.038 0.000 0.985 274 S CA 0.184 58.405 58.200 0.034 0.000 0.921 274 S CB 0.261 63.467 63.200 0.010 0.000 0.772 274 S HN 0.522 nan 8.310 nan 0.000 0.529 275 G N 0.940 109.724 108.800 -0.026 0.000 2.475 275 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.223 275 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.223 275 G C -0.623 174.239 174.900 -0.063 0.000 1.201 275 G CA -0.178 44.882 45.100 -0.067 0.000 0.962 275 G HN 0.939 nan 8.290 nan 0.000 0.586 276 M N 0.672 120.227 119.600 -0.075 0.000 2.373 276 M HA 0.556 5.036 4.480 -0.000 0.000 0.290 276 M C -0.268 176.003 176.300 -0.049 0.000 1.143 276 M CA 0.085 55.352 55.300 -0.056 0.000 0.949 276 M CB 2.019 34.584 32.600 -0.058 0.000 1.756 276 M HN 1.450 nan 8.290 nan 0.000 0.494 277 T N 0.933 115.475 114.554 -0.019 0.000 2.945 277 T HA 0.414 4.764 4.350 -0.000 0.000 0.286 277 T C 0.653 175.391 174.700 0.063 0.000 1.025 277 T CA -0.994 61.115 62.100 0.016 0.000 1.039 277 T CB 1.544 70.421 68.868 0.016 0.000 1.068 277 T HN 0.687 nan 8.240 nan 0.000 0.497 278 L N 1.784 123.095 121.223 0.146 0.000 2.021 278 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 278 L C 2.746 179.647 176.870 0.052 0.000 1.074 278 L CA 2.688 57.604 54.840 0.127 0.000 0.760 278 L CB -1.640 40.493 42.059 0.123 0.000 0.889 278 L HN 0.967 nan 8.230 nan 0.000 0.433 279 A N -0.827 122.017 122.820 0.039 0.000 1.873 279 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 279 A C 2.332 179.922 177.584 0.010 0.000 1.193 279 A CA 2.150 54.196 52.037 0.016 0.000 0.629 279 A CB -0.949 18.059 19.000 0.013 0.000 0.826 279 A HN 0.650 nan 8.150 nan 0.000 0.447 280 E N -0.283 119.923 120.200 0.010 0.000 2.085 280 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 280 E C 2.118 178.718 176.600 0.001 0.000 0.994 280 E CA 1.262 57.663 56.400 0.000 0.000 0.801 280 E CB -0.318 29.378 29.700 -0.008 0.000 0.743 280 E HN 0.549 nan 8.360 nan 0.000 0.453 281 A N 1.051 123.877 122.820 0.010 0.000 1.883 281 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 281 A C 2.226 179.818 177.584 0.013 0.000 1.186 281 A CA 1.613 53.658 52.037 0.014 0.000 0.624 281 A CB -0.795 18.226 19.000 0.035 0.000 0.822 281 A HN 0.333 nan 8.150 nan 0.000 0.444 282 L N -0.870 120.360 121.223 0.012 0.000 2.017 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 282 L C 2.867 179.737 176.870 -0.000 0.000 1.073 282 L CA 1.216 56.058 54.840 0.004 0.000 0.745 282 L CB -0.957 41.100 42.059 -0.004 0.000 0.894 282 L HN 0.490 nan 8.230 nan 0.000 0.432 283 G N -0.322 108.477 108.800 -0.002 0.000 2.432 283 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 283 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 283 G C 1.335 176.233 174.900 -0.003 0.000 1.135 283 G CA 0.671 45.769 45.100 -0.004 0.000 0.767 283 G HN 0.321 nan 8.290 nan 0.000 0.550 284 N N 1.045 119.743 118.700 -0.003 0.000 2.331 284 N HA 0.025 4.765 4.740 -0.000 0.000 0.180 284 N C 1.902 177.412 175.510 0.001 0.000 1.019 284 N CA 0.916 53.964 53.050 -0.004 0.000 0.881 284 N CB -0.225 38.257 38.487 -0.009 0.000 0.972 284 N HN 0.284 nan 8.380 nan 0.000 0.435 285 A N 0.393 123.216 122.820 0.005 0.000 2.359 285 A HA 0.147 4.467 4.320 -0.000 0.000 0.240 285 A C 0.112 177.699 177.584 0.005 0.000 1.306 285 A CA -0.103 51.940 52.037 0.010 0.000 0.898 285 A CB -0.606 18.404 19.000 0.017 0.000 0.956 285 A HN 0.291 nan 8.150 nan 0.000 0.497 286 E N -2.001 118.200 120.200 0.002 0.000 2.868 286 E HA -0.163 4.187 4.350 -0.000 0.000 0.278 286 E C 0.600 177.198 176.600 -0.003 0.000 1.009 286 E CA 0.550 56.950 56.400 -0.001 0.000 0.856 286 E CB -1.995 27.705 29.700 0.001 0.000 1.428 286 E HN 1.915 nan 8.360 nan 0.000 0.423 287 G N -0.324 108.473 108.800 -0.005 0.000 2.755 287 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 287 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 287 G C -0.044 174.848 174.900 -0.013 0.000 1.427 287 G CA -0.399 44.696 45.100 -0.009 0.000 0.873 287 G HN 0.269 nan 8.290 nan 0.000 0.580 288 I N 0.900 121.459 120.570 -0.018 0.000 2.598 288 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 288 I C 1.516 177.620 176.117 -0.022 0.000 1.140 288 I CA 0.354 61.638 61.300 -0.027 0.000 1.420 288 I CB 1.015 38.995 38.000 -0.033 0.000 1.387 288 I HN 0.599 nan 8.210 nan 0.000 0.553 289 S N 5.932 121.618 115.700 -0.024 0.000 2.714 289 S HA -0.051 4.419 4.470 -0.000 0.000 0.318 289 S C 1.268 175.858 174.600 -0.017 0.000 1.219 289 S CA -0.376 57.813 58.200 -0.018 0.000 1.175 289 S CB 0.213 63.402 63.200 -0.018 0.000 0.961 289 S HN 0.513 nan 8.310 nan 0.000 0.518 290 Q N 3.540 123.332 119.800 -0.013 0.000 2.291 290 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 290 Q C 1.115 177.110 176.000 -0.009 0.000 0.970 290 Q CA 1.362 57.159 55.803 -0.011 0.000 0.876 290 Q CB -0.006 28.727 28.738 -0.009 0.000 0.935 290 Q HN 0.770 nan 8.270 nan 0.000 0.455 291 E N -1.159 119.037 120.200 -0.007 0.000 2.474 291 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 291 E C 1.049 177.647 176.600 -0.003 0.000 1.041 291 E CA 0.328 56.726 56.400 -0.004 0.000 0.874 291 E CB 0.416 30.114 29.700 -0.003 0.000 0.914 291 E HN 0.240 nan 8.360 nan 0.000 0.498 292 M N -0.823 118.774 119.600 -0.005 0.000 2.151 292 M HA 0.130 4.610 4.480 -0.000 0.000 0.382 292 M C 0.025 176.323 176.300 -0.004 0.000 0.861 292 M CA -0.106 55.193 55.300 -0.002 0.000 1.088 292 M CB 1.138 33.737 32.600 -0.001 0.000 2.060 292 M HN -0.057 nan 8.290 nan 0.000 0.695 293 S N 0.446 116.140 115.700 -0.010 0.000 2.545 293 S HA 0.282 4.752 4.470 -0.000 0.000 0.275 293 S C -0.376 174.221 174.600 -0.005 0.000 1.299 293 S CA -0.526 57.665 58.200 -0.014 0.000 1.048 293 S CB 1.147 64.331 63.200 -0.028 0.000 0.938 293 S HN 0.139 nan 8.310 nan 0.000 0.496 294 D N 2.231 122.635 120.400 0.007 0.000 2.402 294 D HA 0.448 5.088 4.640 -0.000 0.000 0.235 294 D C 1.100 177.402 176.300 0.003 0.000 1.226 294 D CA -0.154 53.856 54.000 0.017 0.000 0.918 294 D CB 0.508 41.335 40.800 0.046 0.000 1.043 294 D HN 0.677 nan 8.370 nan 0.000 0.506 295 A N 2.671 125.483 122.820 -0.013 0.000 2.178 295 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 295 A C 1.917 179.469 177.584 -0.052 0.000 1.157 295 A CA 1.558 53.575 52.037 -0.034 0.000 0.689 295 A CB -0.586 18.396 19.000 -0.030 0.000 0.787 295 A HN 0.575 nan 8.150 nan 0.000 0.465 296 T N -3.464 111.070 114.554 -0.032 0.000 3.194 296 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 296 T C 0.748 175.396 174.700 -0.085 0.000 1.132 296 T CA 0.573 62.645 62.100 -0.047 0.000 1.028 296 T CB -0.092 68.772 68.868 -0.006 0.000 0.976 296 T HN 0.503 nan 8.240 nan 0.000 0.535 297 G N 1.266 110.013 108.800 -0.087 0.000 4.138 297 G HA2 0.596 4.556 3.960 -0.000 0.000 0.335 297 G HA3 0.596 4.556 3.960 -0.000 0.000 0.335 297 G C -0.635 174.111 174.900 -0.256 0.000 1.517 297 G CA -0.654 44.385 45.100 -0.101 0.000 0.960 297 G HN 0.549 nan 8.290 nan 0.000 0.493 298 I N 1.473 121.673 120.570 -0.617 0.000 2.382 298 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 298 I C -0.981 174.786 176.117 -0.583 0.000 1.002 298 I CA -0.747 60.324 61.300 -0.381 0.000 1.135 298 I CB 1.564 39.427 38.000 -0.229 0.000 1.288 298 I HN 0.151 nan 8.210 nan 0.000 0.448 299 F N 5.293 125.300 119.950 0.096 0.000 2.551 299 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 299 F C -0.201 175.682 175.800 0.138 0.000 1.089 299 F CA -1.062 57.012 58.000 0.124 0.000 0.915 299 F CB 1.948 41.053 39.000 0.176 0.000 1.186 299 F HN -0.063 nan 8.300 nan 0.000 0.456 300 V N 3.556 123.661 119.914 0.318 0.000 2.409 300 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 300 V C -0.630 175.697 176.094 0.388 0.000 1.020 300 V CA -0.818 61.669 62.300 0.311 0.000 0.848 300 V CB 1.636 33.595 31.823 0.227 0.000 0.990 300 V HN 0.530 nan 8.190 nan 0.000 0.430 301 V N 6.009 126.111 119.914 0.313 0.000 2.318 301 V HA 0.484 4.604 4.120 -0.000 0.000 0.271 301 V C 0.222 176.472 176.094 0.259 0.000 1.030 301 V CA -0.551 61.901 62.300 0.252 0.000 0.844 301 V CB 1.012 32.935 31.823 0.167 0.000 1.015 301 V HN 0.861 nan 8.190 nan 0.000 0.460 302 R N 4.509 125.176 120.500 0.279 0.000 2.320 302 R HA 0.352 4.692 4.340 -0.000 0.000 0.319 302 R C 0.070 176.481 176.300 0.185 0.000 0.969 302 R CA -0.481 55.773 56.100 0.257 0.000 0.857 302 R CB 0.990 31.492 30.300 0.336 0.000 1.160 302 R HN 0.833 nan 8.270 nan 0.000 0.491 303 Q N 3.853 123.743 119.800 0.151 0.000 2.304 303 Q HA -0.036 4.304 4.340 -0.000 0.000 0.301 303 Q C -1.181 174.873 176.000 0.091 0.000 1.063 303 Q CA 0.301 56.165 55.803 0.102 0.000 0.947 303 Q CB 0.701 29.488 28.738 0.082 0.000 1.201 303 Q HN 0.527 nan 8.270 nan 0.000 0.389 304 L N 3.831 125.095 121.223 0.068 0.000 2.322 304 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 304 L C -1.203 175.690 176.870 0.038 0.000 1.012 304 L CA -0.219 54.657 54.840 0.059 0.000 0.815 304 L CB 1.980 44.076 42.059 0.062 0.000 1.295 304 L HN 0.686 nan 8.230 nan 0.000 0.438 305 K N 1.798 122.219 120.400 0.035 0.000 2.553 305 K HA 0.593 4.913 4.320 -0.000 0.000 0.250 305 K C -0.285 176.328 176.600 0.021 0.000 0.953 305 K CA -0.130 56.170 56.287 0.022 0.000 0.800 305 K CB 1.809 34.321 32.500 0.020 0.000 1.243 305 K HN 0.792 nan 8.250 nan 0.000 0.435 306 G N 2.119 110.928 108.800 0.015 0.000 2.131 306 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 306 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 306 G C -0.425 174.486 174.900 0.018 0.000 1.000 306 G CA -0.072 45.036 45.100 0.015 0.000 0.680 306 G HN 0.633 nan 8.290 nan 0.000 0.514 307 D N -0.975 119.436 120.400 0.019 0.000 2.341 307 D HA 0.616 5.256 4.640 -0.000 0.000 0.245 307 D C 1.534 177.844 176.300 0.017 0.000 1.106 307 D CA -0.353 53.661 54.000 0.023 0.000 0.905 307 D CB 0.682 41.498 40.800 0.027 0.000 1.202 307 D HN 0.052 nan 8.370 nan 0.000 0.426 308 R N 0.139 120.650 120.500 0.018 0.000 2.189 308 R HA 0.096 4.436 4.340 -0.000 0.000 0.203 308 R C 1.443 177.751 176.300 0.013 0.000 1.012 308 R CA 1.064 57.172 56.100 0.014 0.000 1.015 308 R CB 0.030 30.339 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.388 111.175 114.554 0.015 0.000 3.186 309 T HA 0.312 4.662 4.350 -0.000 0.000 0.257 309 T C 1.118 175.825 174.700 0.012 0.000 1.029 309 T CA 0.162 62.270 62.100 0.013 0.000 0.916 309 T CB 0.553 69.429 68.868 0.013 0.000 1.041 309 T HN 0.289 nan 8.240 nan 0.000 0.562 310 G N 1.790 110.596 108.800 0.011 0.000 2.148 310 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 310 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 310 G C -0.037 174.868 174.900 0.010 0.000 0.981 310 G CA -0.274 44.831 45.100 0.008 0.000 0.670 310 G HN 0.554 nan 8.290 nan 0.000 0.528 311 K N 0.568 120.977 120.400 0.016 0.000 2.276 311 K HA 0.494 4.814 4.320 -0.000 0.000 0.283 311 K C 1.638 178.251 176.600 0.021 0.000 1.044 311 K CA -0.152 56.148 56.287 0.021 0.000 0.944 311 K CB 1.212 33.730 32.500 0.031 0.000 1.012 311 K HN 0.587 nan 8.250 nan 0.000 0.472 312 I N -1.654 118.925 120.570 0.015 0.000 3.708 312 I HA 0.305 4.475 4.170 -0.000 0.000 0.302 312 I C 0.336 176.469 176.117 0.027 0.000 1.255 312 I CA -0.128 61.177 61.300 0.009 0.000 1.362 312 I CB 0.659 38.648 38.000 -0.018 0.000 1.100 312 I HN 0.297 nan 8.210 nan 0.000 0.434 313 A N 0.937 123.780 122.820 0.039 0.000 2.517 313 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 313 A C -1.724 175.898 177.584 0.065 0.000 1.050 313 A CA -0.621 51.452 52.037 0.059 0.000 0.694 313 A CB 1.152 20.184 19.000 0.053 0.000 1.277 313 A HN 0.138 nan 8.150 nan 0.000 0.400 314 D N 1.279 121.726 120.400 0.079 0.000 2.210 314 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 314 D C -0.336 175.943 176.300 -0.035 0.000 1.062 314 D CA 0.370 54.370 54.000 -0.000 0.000 0.891 314 D CB 1.470 42.213 40.800 -0.095 0.000 1.186 314 D HN 0.440 nan 8.370 nan 0.000 0.432 315 I N 1.775 122.273 120.570 -0.120 0.000 2.509 315 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 315 I C -0.997 175.036 176.117 -0.141 0.000 1.020 315 I CA -0.940 60.360 61.300 -0.000 0.000 1.088 315 I CB 1.439 39.500 38.000 0.101 0.000 1.267 315 I HN 0.190 nan 8.210 nan 0.000 0.430 316 Y N 4.244 124.659 120.300 0.192 0.000 2.345 316 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 316 Y C 0.078 175.987 175.900 0.016 0.000 0.959 316 Y CA -0.652 57.502 58.100 0.090 0.000 1.204 316 Y CB 1.355 39.766 38.460 -0.082 0.000 1.135 316 Y HN 0.478 nan 8.280 nan 0.000 0.477 317 Q N 3.606 123.477 119.800 0.118 0.000 2.243 317 Q HA 0.531 4.871 4.340 -0.000 0.000 0.252 317 Q C -1.816 174.065 176.000 -0.198 0.000 0.909 317 Q CA -0.945 54.766 55.803 -0.153 0.000 0.922 317 Q CB 1.429 30.146 28.738 -0.035 0.000 1.215 317 Q HN 0.751 nan 8.270 nan 0.000 0.427 318 L N 3.963 124.979 121.223 -0.344 0.000 2.346 318 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 318 L C -1.043 175.692 176.870 -0.226 0.000 1.007 318 L CA -0.314 54.388 54.840 -0.230 0.000 0.818 318 L CB 1.801 43.731 42.059 -0.215 0.000 1.284 318 L HN 0.677 nan 8.230 nan 0.000 0.424 319 N N 3.710 122.330 118.700 -0.133 0.000 3.091 319 N HA 0.344 5.084 4.740 -0.000 0.000 0.255 319 N C -0.493 174.972 175.510 -0.075 0.000 1.204 319 N CA 0.015 53.006 53.050 -0.098 0.000 0.990 319 N CB 0.979 39.431 38.487 -0.059 0.000 1.260 319 N HN 0.693 nan 8.380 nan 0.000 0.502 320 A N 2.347 125.116 122.820 -0.085 0.000 2.929 320 A HA 0.097 4.417 4.320 -0.000 0.000 0.279 320 A C 1.347 178.904 177.584 -0.045 0.000 1.418 320 A CA -0.294 51.706 52.037 -0.062 0.000 1.035 320 A CB -0.254 18.706 19.000 -0.068 0.000 1.047 320 A HN 0.675 nan 8.150 nan 0.000 0.609 321 Q N 0.000 119.777 119.800 -0.038 0.000 2.472 321 Q HA -0.071 4.269 4.340 -0.000 0.000 0.208 321 Q C -0.389 175.599 176.000 -0.020 0.000 0.958 321 Q CA 0.550 56.338 55.803 -0.025 0.000 0.932 321 Q CB 0.220 28.947 28.738 -0.019 0.000 1.007 321 Q HN 0.561 nan 8.270 nan 0.000 0.508 322 D N -0.873 119.514 120.400 -0.022 0.000 2.461 322 D HA 0.230 4.870 4.640 -0.000 0.000 0.240 322 D C -0.057 176.231 176.300 -0.019 0.000 1.094 322 D CA -0.197 53.793 54.000 -0.017 0.000 0.868 322 D CB 1.330 42.122 40.800 -0.014 0.000 1.062 322 D HN 0.177 nan 8.370 nan 0.000 0.530 323 A N 2.700 125.510 122.820 -0.017 0.000 2.272 323 A HA -0.124 4.196 4.320 -0.000 0.000 0.213 323 A C 1.941 179.516 177.584 -0.015 0.000 1.183 323 A CA 1.509 53.535 52.037 -0.018 0.000 0.719 323 A CB -0.340 18.652 19.000 -0.015 0.000 0.771 323 A HN 0.539 nan 8.150 nan 0.000 0.484 324 S N -0.153 115.539 115.700 -0.013 0.000 2.377 324 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 324 S C 2.037 176.630 174.600 -0.011 0.000 1.030 324 S CA 0.841 59.035 58.200 -0.009 0.000 0.970 324 S CB -0.673 62.523 63.200 -0.007 0.000 0.830 324 S HN 0.878 nan 8.310 nan 0.000 0.473 325 A N 1.285 124.095 122.820 -0.016 0.000 2.131 325 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 325 A C 2.042 179.610 177.584 -0.026 0.000 1.158 325 A CA 1.538 53.562 52.037 -0.021 0.000 0.665 325 A CB -0.830 18.152 19.000 -0.030 0.000 0.795 325 A HN 0.497 nan 8.150 nan 0.000 0.460 326 M N -0.733 118.852 119.600 -0.024 0.000 2.632 326 M HA -0.001 4.479 4.480 -0.000 0.000 0.256 326 M C 1.698 177.992 176.300 -0.011 0.000 1.080 326 M CA 0.735 56.021 55.300 -0.023 0.000 1.084 326 M CB -0.494 32.094 32.600 -0.020 0.000 1.439 326 M HN 0.205 nan 8.290 nan 0.000 0.509 327 V N -0.537 119.374 119.914 -0.007 0.000 2.626 327 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 327 V C 1.890 177.990 176.094 0.010 0.000 1.067 327 V CA 1.549 63.850 62.300 0.002 0.000 1.081 327 V CB -0.211 31.614 31.823 0.003 0.000 0.686 327 V HN 0.556 nan 8.190 nan 0.000 0.468 328 L N 0.141 121.368 121.223 0.007 0.000 2.109 328 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 328 L C 2.649 179.544 176.870 0.042 0.000 1.086 328 L CA 1.386 56.239 54.840 0.022 0.000 0.760 328 L CB -1.209 40.853 42.059 0.006 0.000 0.910 328 L HN 0.456 nan 8.230 nan 0.000 0.437 329 G N -0.156 108.652 108.800 0.014 0.000 2.479 329 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 329 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 329 G C 1.657 176.597 174.900 0.067 0.000 1.115 329 G CA 1.364 46.483 45.100 0.031 0.000 0.757 329 G HN 0.466 nan 8.290 nan 0.000 0.560 330 T N -2.168 112.411 114.554 0.043 0.000 3.081 330 T HA 0.165 4.515 4.350 -0.000 0.000 0.255 330 T C 1.541 176.261 174.700 0.034 0.000 1.113 330 T CA 0.968 63.087 62.100 0.032 0.000 1.082 330 T CB 0.076 68.954 68.868 0.016 0.000 0.939 330 T HN 0.407 nan 8.240 nan 0.000 0.506 331 E N -0.187 120.046 120.200 0.056 0.000 2.548 331 E HA 0.287 4.637 4.350 -0.000 0.000 0.206 331 E C -0.871 175.769 176.600 0.068 0.000 1.005 331 E CA -0.503 55.922 56.400 0.042 0.000 0.951 331 E CB 0.360 30.081 29.700 0.035 0.000 1.035 331 E HN 0.509 nan 8.360 nan 0.000 0.470 332 F N 2.740 122.651 119.950 -0.065 0.000 2.361 332 F HA 0.223 4.750 4.527 -0.000 0.000 0.364 332 F C -0.137 175.603 175.800 -0.099 0.000 1.117 332 F CA -0.946 56.996 58.000 -0.096 0.000 1.071 332 F CB 0.756 39.692 39.000 -0.105 0.000 1.188 332 F HN -0.228 nan 8.300 nan 0.000 0.464 333 Q N 6.854 126.284 119.800 -0.618 0.000 2.296 333 Q HA 0.279 4.619 4.340 -0.000 0.000 0.263 333 Q C -0.197 175.436 176.000 -0.613 0.000 1.026 333 Q CA -0.023 55.498 55.803 -0.470 0.000 0.912 333 Q CB 1.379 29.900 28.738 -0.361 0.000 1.198 333 Q HN 0.741 nan 8.270 nan 0.000 0.407 334 L N 1.812 122.869 121.223 -0.277 0.000 2.475 334 L HA 0.258 4.598 4.340 -0.000 0.000 0.253 334 L C 0.579 177.359 176.870 -0.151 0.000 1.198 334 L CA -0.237 54.516 54.840 -0.145 0.000 0.814 334 L CB 0.456 42.508 42.059 -0.012 0.000 1.134 334 L HN 0.466 nan 8.230 nan 0.000 0.478 335 Q N 0.291 120.041 119.800 -0.083 0.000 2.421 335 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 335 Q C -2.498 173.471 176.000 -0.051 0.000 1.085 335 Q CA -2.000 53.760 55.803 -0.071 0.000 0.807 335 Q CB 2.359 31.066 28.738 -0.052 0.000 1.405 335 Q HN 0.286 nan 8.270 nan 0.000 0.419 336 P HA -0.127 nan 4.420 nan 0.000 0.258 336 P C -1.280 175.996 177.300 -0.039 0.000 1.172 336 P CA 1.128 64.106 63.100 -0.202 0.000 0.762 336 P CB -0.012 31.593 31.700 -0.160 0.000 0.764 337 Y N -0.254 120.059 120.300 0.022 0.000 4.838 337 Y HA -0.212 4.338 4.550 0.000 0.000 0.247 337 Y C 0.580 176.627 175.900 0.245 0.000 1.009 337 Y CA 0.288 58.507 58.100 0.198 0.000 2.046 337 Y CB -2.716 35.872 38.460 0.213 0.000 1.549 337 Y HN 0.360 nan 8.280 nan 0.000 0.651 338 D N 0.872 121.413 120.400 0.236 0.000 2.362 338 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 338 D C 0.606 177.108 176.300 0.337 0.000 1.132 338 D CA 0.194 54.345 54.000 0.252 0.000 0.907 338 D CB 0.722 41.626 40.800 0.173 0.000 1.195 338 D HN 0.210 nan 8.370 nan 0.000 0.429 339 I N 1.120 121.886 120.570 0.326 0.000 2.406 339 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 339 I C -0.448 175.843 176.117 0.290 0.000 0.999 339 I CA -0.998 60.505 61.300 0.338 0.000 1.124 339 I CB 1.894 40.064 38.000 0.282 0.000 1.289 339 I HN -0.113 nan 8.210 nan 0.000 0.441 340 V N 6.910 126.986 119.914 0.270 0.000 2.370 340 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 340 V C -1.049 175.220 176.094 0.292 0.000 1.029 340 V CA -0.479 61.965 62.300 0.241 0.000 0.870 340 V CB 1.485 33.402 31.823 0.157 0.000 0.984 340 V HN 0.506 nan 8.190 nan 0.000 0.451 341 Y N 4.574 124.987 120.300 0.188 0.000 2.442 341 Y HA 0.727 5.277 4.550 0.000 0.000 0.344 341 Y C -0.708 175.334 175.900 0.237 0.000 0.976 341 Y CA -0.730 57.485 58.100 0.193 0.000 1.040 341 Y CB 2.097 40.666 38.460 0.181 0.000 1.228 341 Y HN 0.377 nan 8.280 nan 0.000 0.451 342 V N 4.640 124.235 119.914 -0.532 0.000 2.604 342 V HA 0.496 4.616 4.120 -0.000 0.000 0.305 342 V C -0.195 175.606 176.094 -0.487 0.000 1.043 342 V CA -0.715 61.401 62.300 -0.308 0.000 0.888 342 V CB 1.768 33.479 31.823 -0.185 0.000 0.995 342 V HN 0.874 nan 8.190 nan 0.000 0.429 343 T N 0.428 114.945 114.554 -0.063 0.000 2.934 343 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 343 T C 0.063 174.777 174.700 0.023 0.000 1.005 343 T CA -0.516 61.621 62.100 0.061 0.000 1.041 343 T CB 1.353 70.394 68.868 0.288 0.000 1.042 343 T HN 0.587 nan 8.240 nan 0.000 0.505 344 T N 2.162 116.744 114.554 0.046 0.000 2.889 344 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 344 T C 0.780 175.503 174.700 0.040 0.000 0.995 344 T CA -0.469 61.649 62.100 0.029 0.000 1.092 344 T CB 0.909 69.797 68.868 0.033 0.000 0.954 344 T HN 0.993 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.025 0.000 2.254 345 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 345 A CA 0.000 52.052 52.037 0.025 0.000 0.836 345 A CB 0.000 19.009 19.000 0.015 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486