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 3fi2_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIXXXX XGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKXVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDXTLK ILDFGLARXX XXXXXXXXXX VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYX XXXXXXXXXX XXXXXXDERE HTIEEWKELI DATA SEQUENCE YKEVMNXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXX????? ? 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.407 176.300 0.179 0.000 2.045 45 D CA 0.000 54.076 54.000 0.126 0.000 0.868 45 D CB 0.000 40.891 40.800 0.151 0.000 0.688 46 N N 2.122 120.908 118.700 0.144 0.000 2.336 46 N HA 0.019 4.753 4.740 -0.009 0.000 0.189 46 N C 1.071 176.647 175.510 0.110 0.000 1.113 46 N CA 0.206 53.329 53.050 0.122 0.000 0.858 46 N CB 0.410 38.938 38.487 0.069 0.000 0.970 46 N HN 0.552 nan 8.380 nan 0.000 0.471 47 Q N -0.645 119.242 119.800 0.144 0.000 2.291 47 Q HA 0.044 4.379 4.340 -0.009 0.000 0.205 47 Q C -0.225 175.678 176.000 -0.162 0.000 0.970 47 Q CA 0.898 56.684 55.803 -0.028 0.000 0.876 47 Q CB 0.178 28.876 28.738 -0.067 0.000 0.935 47 Q HN 0.265 nan 8.270 nan 0.000 0.455 48 F N -0.783 119.194 119.950 0.045 0.000 2.541 48 F HA 0.432 4.953 4.527 -0.009 0.000 0.331 48 F C -0.203 175.716 175.800 0.199 0.000 1.057 48 F CA -1.395 56.654 58.000 0.083 0.000 0.975 48 F CB 1.280 40.294 39.000 0.023 0.000 1.246 48 F HN -0.098 nan 8.300 nan 0.000 0.484 49 Y N -1.828 118.590 120.300 0.198 0.000 2.655 49 Y HA 0.800 5.345 4.550 -0.009 0.000 0.336 49 Y C -1.407 174.589 175.900 0.159 0.000 1.154 49 Y CA -1.227 56.957 58.100 0.140 0.000 1.055 49 Y CB 1.512 40.023 38.460 0.085 0.000 1.295 49 Y HN 0.390 nan 8.280 nan 0.000 0.465 50 S N 1.065 116.753 115.700 -0.020 0.000 2.526 50 S HA 0.814 5.278 4.470 -0.009 0.000 0.293 50 S C -1.416 173.171 174.600 -0.023 0.000 1.092 50 S CA -0.712 57.450 58.200 -0.064 0.000 0.980 50 S CB 1.868 65.099 63.200 0.052 0.000 1.048 50 S HN 0.608 nan 8.310 nan 0.000 0.483 51 V N 2.244 122.152 119.914 -0.009 0.000 2.888 51 V HA 0.435 4.550 4.120 -0.009 0.000 0.309 51 V C -0.890 175.258 176.094 0.090 0.000 1.114 51 V CA -1.060 61.270 62.300 0.051 0.000 0.940 51 V CB 2.136 33.974 31.823 0.025 0.000 1.021 51 V HN 0.723 nan 8.190 nan 0.000 0.426 52 E N 2.451 122.695 120.200 0.074 0.000 2.316 52 E HA 0.453 4.798 4.350 -0.009 0.000 0.275 52 E C -0.792 175.822 176.600 0.022 0.000 1.029 52 E CA -0.150 56.294 56.400 0.073 0.000 0.871 52 E CB 1.754 31.488 29.700 0.057 0.000 1.022 52 E HN 0.427 nan 8.360 nan 0.000 0.418 53 V N 2.405 122.336 119.914 0.027 0.000 2.447 53 V HA 0.509 4.623 4.120 -0.009 0.000 0.292 53 V C 0.854 176.956 176.094 0.012 0.000 1.021 53 V CA -0.073 62.179 62.300 -0.079 0.000 0.850 53 V CB 0.934 32.517 31.823 -0.399 0.000 1.005 53 V HN 0.930 nan 8.190 nan 0.000 0.426 54 G N 4.687 113.489 108.800 0.002 0.000 2.583 54 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.292 54 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.292 54 G C 0.377 175.301 174.900 0.040 0.000 1.203 54 G CA 0.729 45.843 45.100 0.024 0.000 0.987 54 G HN 0.624 nan 8.290 nan 0.000 0.554 55 D N 1.255 121.683 120.400 0.047 0.000 2.339 55 D HA 0.272 4.907 4.640 -0.009 0.000 0.217 55 D C 1.487 177.822 176.300 0.059 0.000 1.050 55 D CA 1.155 55.181 54.000 0.043 0.000 0.856 55 D CB 0.190 41.008 40.800 0.030 0.000 0.922 55 D HN 0.682 nan 8.370 nan 0.000 0.518 56 S N -0.989 114.771 115.700 0.099 0.000 2.664 56 S HA 0.599 5.064 4.470 -0.009 0.000 0.304 56 S C -0.004 174.710 174.600 0.191 0.000 1.099 56 S CA -0.663 57.612 58.200 0.127 0.000 1.003 56 S CB 2.307 65.592 63.200 0.142 0.000 1.092 56 S HN -0.174 nan 8.310 nan 0.000 0.525 57 T N 2.240 116.896 114.554 0.170 0.000 2.771 57 T HA 0.532 4.876 4.350 -0.009 0.000 0.281 57 T C -1.208 173.669 174.700 0.295 0.000 0.982 57 T CA -0.141 62.080 62.100 0.202 0.000 0.978 57 T CB 0.037 68.971 68.868 0.110 0.000 0.930 57 T HN 0.451 nan 8.240 nan 0.000 0.447 58 F N 2.184 122.179 119.950 0.075 0.000 2.415 58 F HA 0.388 4.909 4.527 -0.009 0.000 0.348 58 F C 0.967 176.766 175.800 -0.001 0.000 1.119 58 F CA -0.760 57.315 58.000 0.125 0.000 1.069 58 F CB 1.483 40.535 39.000 0.087 0.000 1.124 58 F HN 0.373 nan 8.300 nan 0.000 0.472 59 T N 4.630 119.234 114.554 0.083 0.000 2.874 59 T HA 0.535 4.880 4.350 -0.009 0.000 0.321 59 T C -0.544 174.131 174.700 -0.042 0.000 1.075 59 T CA -0.531 61.572 62.100 0.005 0.000 0.966 59 T CB 0.374 69.276 68.868 0.058 0.000 1.001 59 T HN 0.439 nan 8.240 nan 0.000 0.476 60 V N 1.959 121.857 119.914 -0.027 0.000 3.001 60 V HA 0.697 4.812 4.120 -0.009 0.000 0.314 60 V C -0.099 175.923 176.094 -0.120 0.000 1.099 60 V CA -1.539 60.785 62.300 0.041 0.000 0.989 60 V CB 1.260 33.149 31.823 0.111 0.000 1.040 60 V HN 0.712 nan 8.190 nan 0.000 0.434 61 L N 2.206 123.062 121.223 -0.612 0.000 2.543 61 L HA 0.137 4.472 4.340 -0.009 0.000 0.285 61 L C 1.740 178.499 176.870 -0.184 0.000 1.236 61 L CA 0.236 54.616 54.840 -0.768 0.000 0.871 61 L CB 0.055 41.592 42.059 -0.871 0.000 1.121 61 L HN 0.806 nan 8.230 nan 0.000 0.501 62 K N 2.154 122.465 120.400 -0.150 0.000 2.362 62 K HA -0.142 4.173 4.320 -0.009 0.000 0.200 62 K C 1.899 178.436 176.600 -0.105 0.000 1.046 62 K CA 0.948 57.235 56.287 0.000 0.000 0.952 62 K CB -0.081 32.354 32.500 -0.108 0.000 0.753 62 K HN 0.573 nan 8.250 nan 0.000 0.466 63 R N 0.023 120.360 120.500 -0.273 0.000 2.193 63 R HA -0.107 4.228 4.340 -0.009 0.000 0.229 63 R C -0.064 176.033 176.300 -0.339 0.000 1.110 63 R CA 0.921 56.800 56.100 -0.368 0.000 0.988 63 R CB -0.314 29.645 30.300 -0.569 0.000 0.871 63 R HN 0.023 nan 8.270 nan 0.000 0.458 64 Y N 3.317 123.642 120.300 0.043 0.000 2.477 64 Y HA 0.234 4.778 4.550 -0.009 0.000 0.349 64 Y C 0.088 176.123 175.900 0.225 0.000 0.977 64 Y CA -0.833 57.332 58.100 0.109 0.000 1.214 64 Y CB 0.782 39.314 38.460 0.121 0.000 1.124 64 Y HN 0.162 nan 8.280 nan 0.000 0.521 65 Q N 0.831 120.824 119.800 0.322 0.000 2.445 65 Q HA 0.378 4.712 4.340 -0.009 0.000 0.281 65 Q C -0.300 175.852 176.000 0.255 0.000 1.101 65 Q CA -1.256 54.722 55.803 0.292 0.000 0.833 65 Q CB 1.964 30.797 28.738 0.159 0.000 1.416 65 Q HN 0.721 nan 8.270 nan 0.000 0.451 66 N N -0.164 118.654 118.700 0.197 0.000 2.758 66 N HA -0.164 4.570 4.740 -0.009 0.000 0.248 66 N C -1.255 174.321 175.510 0.110 0.000 1.076 66 N CA -0.206 52.923 53.050 0.131 0.000 0.696 66 N CB -0.505 38.045 38.487 0.105 0.000 0.979 66 N HN 0.476 nan 8.380 nan 0.000 0.550 67 L N 1.504 122.791 121.223 0.107 0.000 2.559 67 L HA 0.081 4.415 4.340 -0.009 0.000 0.274 67 L C 0.657 177.508 176.870 -0.032 0.000 1.205 67 L CA 1.431 56.278 54.840 0.013 0.000 0.907 67 L CB 0.475 42.498 42.059 -0.061 0.000 1.153 67 L HN 0.050 nan 8.230 nan 0.000 0.490 68 K N 5.394 125.763 120.400 -0.052 0.000 2.443 68 K HA 0.457 4.771 4.320 -0.009 0.000 0.252 68 K C -2.533 174.018 176.600 -0.082 0.000 0.933 68 K CA -1.756 54.501 56.287 -0.050 0.000 0.792 68 K CB 2.272 34.764 32.500 -0.013 0.000 1.185 68 K HN 0.274 nan 8.250 nan 0.000 0.425 69 P HA 0.123 nan 4.420 nan 0.000 0.271 69 P C -0.254 177.020 177.300 -0.042 0.000 1.216 69 P CA 0.026 63.075 63.100 -0.084 0.000 0.771 69 P CB 0.737 32.399 31.700 -0.063 0.000 0.864 77 I N 1.206 121.812 120.570 0.060 0.000 2.420 77 I HA 0.694 4.859 4.170 -0.009 0.000 0.282 77 I C -0.828 175.427 176.117 0.230 0.000 1.019 77 I CA -0.940 60.444 61.300 0.140 0.000 1.130 77 I CB 1.218 39.327 38.000 0.180 0.000 1.262 77 I HN 0.349 nan 8.210 nan 0.000 0.454 78 V N 6.744 126.750 119.914 0.155 0.000 2.735 78 V HA 0.642 4.756 4.120 -0.009 0.000 0.310 78 V C -0.255 175.856 176.094 0.028 0.000 1.061 78 V CA -0.591 61.784 62.300 0.126 0.000 0.913 78 V CB 1.657 33.519 31.823 0.064 0.000 1.005 78 V HN 0.908 nan 8.190 nan 0.000 0.428 79 C N 1.834 121.122 119.300 -0.020 0.000 2.971 79 C HA 1.010 5.464 4.460 -0.009 0.000 0.310 79 C C 0.189 175.155 174.990 -0.040 0.000 1.285 79 C CA -0.837 58.110 59.018 -0.118 0.000 1.593 79 C CB 1.152 28.679 27.740 -0.356 0.000 2.076 79 C HN 1.210 nan 8.230 nan 0.000 0.472 80 A N 0.846 123.650 122.820 -0.027 0.000 2.303 80 A HA 0.957 5.272 4.320 -0.009 0.000 0.317 80 A C 0.055 177.665 177.584 0.043 0.000 1.149 80 A CA 0.278 52.327 52.037 0.020 0.000 0.822 80 A CB 0.629 19.647 19.000 0.029 0.000 1.131 80 A HN 2.478 nan 8.150 nan 0.000 0.493 81 A N 0.343 123.220 122.820 0.096 0.000 2.593 81 A HA 0.676 4.991 4.320 -0.009 0.000 0.290 81 A C -1.729 176.002 177.584 0.244 0.000 1.126 81 A CA -0.429 51.708 52.037 0.167 0.000 0.695 81 A CB 0.836 19.947 19.000 0.186 0.000 1.290 81 A HN 1.462 nan 8.150 nan 0.000 0.414 82 Y N 0.901 121.285 120.300 0.141 0.000 2.364 82 Y HA 0.541 5.085 4.550 -0.010 0.000 0.340 82 Y C -0.694 175.299 175.900 0.154 0.000 0.975 82 Y CA -0.826 57.346 58.100 0.120 0.000 1.089 82 Y CB 1.545 40.048 38.460 0.071 0.000 1.192 82 Y HN 0.651 nan 8.280 nan 0.000 0.454 83 D N 4.916 125.052 120.400 -0.439 0.000 2.411 83 D HA 0.293 4.927 4.640 -0.009 0.000 0.225 83 D C 0.675 176.575 176.300 -0.667 0.000 1.156 83 D CA 0.357 54.142 54.000 -0.359 0.000 0.874 83 D CB 1.417 42.119 40.800 -0.164 0.000 1.034 83 D HN 0.806 nan 8.370 nan 0.000 0.502 84 A N 3.445 126.029 122.820 -0.395 0.000 1.972 84 A HA -0.120 4.195 4.320 -0.009 0.000 0.219 84 A C 2.153 179.624 177.584 -0.189 0.000 1.169 84 A CA 1.161 53.077 52.037 -0.202 0.000 0.635 84 A CB -0.269 18.712 19.000 -0.030 0.000 0.810 84 A HN 0.498 nan 8.150 nan 0.000 0.446 85 V N -0.053 119.726 119.914 -0.225 0.000 2.270 85 V HA -0.199 3.915 4.120 -0.009 0.000 0.245 85 V C 2.408 178.419 176.094 -0.139 0.000 1.043 85 V CA 1.879 64.079 62.300 -0.167 0.000 1.014 85 V CB -0.655 31.058 31.823 -0.183 0.000 0.645 85 V HN 0.578 nan 8.190 nan 0.000 0.447 86 L N -0.289 120.836 121.223 -0.165 0.000 2.478 86 L HA 0.040 4.374 4.340 -0.009 0.000 0.223 86 L C 0.964 177.758 176.870 -0.127 0.000 1.140 86 L CA 0.780 55.550 54.840 -0.117 0.000 0.842 86 L CB -0.522 41.484 42.059 -0.087 0.000 0.953 86 L HN 0.437 nan 8.230 nan 0.000 0.452 87 D N 0.938 121.204 120.400 -0.225 0.000 2.716 87 D HA -0.224 4.410 4.640 -0.009 0.000 0.239 87 D C 0.223 176.472 176.300 -0.085 0.000 1.125 87 D CA 0.671 54.594 54.000 -0.127 0.000 0.681 87 D CB -0.274 40.544 40.800 0.030 0.000 1.070 87 D HN 0.470 nan 8.370 nan 0.000 0.432 88 R N 0.136 120.426 120.500 -0.351 0.000 2.604 88 R HA 0.325 4.660 4.340 -0.009 0.000 0.261 88 R C -1.258 175.010 176.300 -0.054 0.000 1.080 88 R CA -0.800 55.263 56.100 -0.062 0.000 0.917 88 R CB 0.743 31.025 30.300 -0.029 0.000 1.252 88 R HN -0.045 nan 8.270 nan 0.000 0.456 89 N N 2.126 120.910 118.700 0.139 0.000 2.513 89 N HA 0.227 4.962 4.740 -0.009 0.000 0.268 89 N C -0.269 175.300 175.510 0.097 0.000 1.180 89 N CA 0.123 53.271 53.050 0.163 0.000 0.948 89 N CB 1.622 40.209 38.487 0.166 0.000 1.083 89 N HN 0.443 nan 8.380 nan 0.000 0.455 90 V N -1.490 118.487 119.914 0.105 0.000 3.102 90 V HA 0.957 5.072 4.120 -0.009 0.000 0.312 90 V C -0.514 175.617 176.094 0.062 0.000 1.135 90 V CA -1.183 61.166 62.300 0.082 0.000 1.022 90 V CB 1.561 33.446 31.823 0.104 0.000 1.056 90 V HN 0.633 nan 8.190 nan 0.000 0.436 91 A N 2.509 125.354 122.820 0.041 0.000 2.340 91 A HA 0.947 5.261 4.320 -0.009 0.000 0.331 91 A C -0.702 176.895 177.584 0.022 0.000 1.140 91 A CA -0.778 51.279 52.037 0.032 0.000 0.801 91 A CB 0.992 20.011 19.000 0.031 0.000 1.234 91 A HN 0.974 nan 8.150 nan 0.000 0.469 92 I N 1.536 122.133 120.570 0.046 0.000 2.478 92 I HA 0.337 4.501 4.170 -0.009 0.000 0.287 92 I C -0.204 176.034 176.117 0.201 0.000 1.042 92 I CA -0.357 60.993 61.300 0.083 0.000 1.067 92 I CB 2.036 40.104 38.000 0.114 0.000 1.233 92 I HN 0.704 nan 8.210 nan 0.000 0.431 93 K N 6.495 126.965 120.400 0.116 0.000 2.182 93 K HA 0.448 4.763 4.320 -0.009 0.000 0.262 93 K C -0.785 175.775 176.600 -0.066 0.000 0.957 93 K CA -0.764 55.574 56.287 0.084 0.000 0.842 93 K CB 1.653 34.164 32.500 0.018 0.000 1.099 93 K HN 0.481 nan 8.250 nan 0.000 0.438 94 K N 5.812 126.097 120.400 -0.192 0.000 2.265 94 K HA 0.263 4.577 4.320 -0.009 0.000 0.267 94 K C -0.973 175.364 176.600 -0.438 0.000 0.994 94 K CA -0.555 55.342 56.287 -0.650 0.000 0.860 94 K CB 0.676 32.558 32.500 -1.029 0.000 1.099 94 K HN 0.556 nan 8.250 nan 0.000 0.448 95 L N 3.486 124.441 121.223 -0.447 0.000 2.261 95 L HA 0.208 4.542 4.340 -0.009 0.000 0.289 95 L C 0.161 176.819 176.870 -0.354 0.000 1.059 95 L CA -0.502 54.166 54.840 -0.287 0.000 0.816 95 L CB 1.325 43.281 42.059 -0.172 0.000 1.191 95 L HN 0.564 nan 8.230 nan 0.000 0.431 96 S N 4.301 119.817 115.700 -0.305 0.000 2.457 96 S HA 0.427 4.891 4.470 -0.009 0.000 0.289 96 S C 0.285 174.682 174.600 -0.337 0.000 1.163 96 S CA -0.546 57.460 58.200 -0.324 0.000 1.078 96 S CB 0.231 63.270 63.200 -0.267 0.000 0.987 96 S HN 0.716 nan 8.310 nan 0.000 0.482 97 R N 2.637 122.859 120.500 -0.463 0.000 3.209 97 R HA -0.106 4.228 4.340 -0.009 0.000 0.252 97 R C -2.412 173.571 176.300 -0.528 0.000 0.958 97 R CA 0.506 56.210 56.100 -0.659 0.000 0.651 97 R CB -2.084 27.907 30.300 -0.516 0.000 1.142 97 R HN 0.494 nan 8.270 nan 0.000 0.441 98 P HA -0.171 nan 4.420 nan 0.000 0.221 98 P C 0.465 177.782 177.300 0.030 0.000 1.145 98 P CA 1.287 64.360 63.100 -0.046 0.000 0.795 98 P CB 0.024 31.829 31.700 0.175 0.000 0.775 99 F N -2.998 116.922 119.950 -0.051 0.000 2.855 99 F HA 0.524 5.045 4.527 -0.009 0.000 0.317 99 F C 1.603 177.374 175.800 -0.049 0.000 1.169 99 F CA -0.813 57.175 58.000 -0.021 0.000 1.299 99 F CB -0.741 38.305 39.000 0.077 0.000 0.962 99 F HN -0.292 nan 8.300 nan 0.000 0.506 100 Q N 2.566 122.164 119.800 -0.336 0.000 2.291 100 Q HA -0.047 4.287 4.340 -0.009 0.000 0.206 100 Q C -0.303 175.609 176.000 -0.146 0.000 0.976 100 Q CA 1.598 57.211 55.803 -0.316 0.000 0.875 100 Q CB -0.049 28.423 28.738 -0.444 0.000 0.927 100 Q HN 0.817 nan 8.270 nan 0.000 0.450 101 N N -3.663 114.996 118.700 -0.067 0.000 3.116 101 N HA 0.103 4.838 4.740 -0.009 0.000 0.244 101 N C -0.452 175.074 175.510 0.026 0.000 1.485 101 N CA -0.567 52.494 53.050 0.018 0.000 0.884 101 N CB 0.180 38.679 38.487 0.020 0.000 1.415 101 N HN -0.156 nan 8.380 nan 0.000 0.524 102 Q N -0.788 119.045 119.800 0.055 0.000 2.226 102 Q HA -0.062 4.272 4.340 -0.009 0.000 0.204 102 Q C 0.735 176.665 176.000 -0.117 0.000 0.975 102 Q CA 2.176 57.980 55.803 0.002 0.000 0.866 102 Q CB -0.278 28.572 28.738 0.186 0.000 0.915 102 Q HN 0.760 nan 8.270 nan 0.000 0.440 103 T N -0.539 114.002 114.554 -0.023 0.000 2.732 103 T HA -0.127 4.217 4.350 -0.009 0.000 0.261 103 T C 1.260 175.891 174.700 -0.115 0.000 1.040 103 T CA 1.427 63.497 62.100 -0.049 0.000 1.145 103 T CB -0.338 68.530 68.868 0.000 0.000 0.866 103 T HN 0.358 nan 8.240 nan 0.000 0.427 104 H N 1.027 120.011 119.070 -0.143 0.000 2.456 104 H HA 0.238 4.788 4.556 -0.009 0.000 0.296 104 H C 2.295 177.504 175.328 -0.199 0.000 1.079 104 H CA 1.137 57.098 56.048 -0.145 0.000 1.322 104 H CB -0.314 29.370 29.762 -0.129 0.000 1.388 104 H HN 0.394 nan 8.280 nan 0.000 0.538 105 A N 0.332 123.032 122.820 -0.200 0.000 1.930 105 A HA -0.082 4.233 4.320 -0.009 0.000 0.215 105 A C 2.151 179.291 177.584 -0.741 0.000 1.176 105 A CA 1.126 52.923 52.037 -0.399 0.000 0.632 105 A CB -0.169 18.505 19.000 -0.544 0.000 0.819 105 A HN 0.299 nan 8.150 nan 0.000 0.445 106 K N -0.250 119.638 120.400 -0.855 0.000 2.031 106 K HA -0.125 4.189 4.320 -0.009 0.000 0.205 106 K C 2.360 178.820 176.600 -0.233 0.000 1.049 106 K CA 1.282 57.159 56.287 -0.684 0.000 0.939 106 K CB -0.190 32.100 32.500 -0.351 0.000 0.717 106 K HN 0.432 nan 8.250 nan 0.000 0.438 107 R N 0.402 120.792 120.500 -0.183 0.000 2.080 107 R HA -0.180 4.155 4.340 -0.009 0.000 0.236 107 R C 2.124 178.383 176.300 -0.069 0.000 1.137 107 R CA 1.763 57.799 56.100 -0.106 0.000 0.943 107 R CB -0.468 29.759 30.300 -0.122 0.000 0.846 107 R HN 0.246 nan 8.270 nan 0.000 0.431 108 A N 0.045 122.829 122.820 -0.061 0.000 1.908 108 A HA -0.242 4.072 4.320 -0.009 0.000 0.218 108 A C 2.089 179.691 177.584 0.030 0.000 1.181 108 A CA 1.560 53.596 52.037 -0.001 0.000 0.627 108 A CB -0.987 18.038 19.000 0.041 0.000 0.818 108 A HN 0.670 nan 8.150 nan 0.000 0.445 109 Y N 0.131 120.386 120.300 -0.076 0.000 2.145 109 Y HA -0.191 4.354 4.550 -0.009 0.000 0.286 109 Y C 2.551 178.445 175.900 -0.011 0.000 1.145 109 Y CA 2.175 60.279 58.100 0.006 0.000 1.148 109 Y CB -0.421 38.100 38.460 0.102 0.000 0.981 109 Y HN 0.304 nan 8.280 nan 0.000 0.507 110 R N 0.184 120.643 120.500 -0.068 0.000 2.070 110 R HA -0.167 4.167 4.340 -0.009 0.000 0.232 110 R C 2.253 178.385 176.300 -0.280 0.000 1.138 110 R CA 1.899 57.900 56.100 -0.164 0.000 0.936 110 R CB -0.211 30.060 30.300 -0.049 0.000 0.839 110 R HN 0.335 nan 8.270 nan 0.000 0.429 111 E N 0.610 120.703 120.200 -0.177 0.000 2.070 111 E HA -0.247 4.097 4.350 -0.009 0.000 0.197 111 E C 2.011 178.477 176.600 -0.223 0.000 1.004 111 E CA 1.118 57.425 56.400 -0.156 0.000 0.805 111 E CB -0.363 29.353 29.700 0.027 0.000 0.744 111 E HN 0.237 nan 8.360 nan 0.000 0.451 112 L N 0.851 121.962 121.223 -0.187 0.000 2.012 112 L HA -0.164 4.171 4.340 -0.009 0.000 0.210 112 L C 2.441 179.162 176.870 -0.247 0.000 1.073 112 L CA 1.336 56.074 54.840 -0.169 0.000 0.748 112 L CB -0.624 41.355 42.059 -0.133 0.000 0.891 112 L HN -0.091 nan 8.230 nan 0.000 0.431 113 V N -0.335 119.344 119.914 -0.391 0.000 2.255 113 V HA -0.334 3.781 4.120 -0.009 0.000 0.247 113 V C 2.547 178.452 176.094 -0.314 0.000 1.051 113 V CA 2.200 64.279 62.300 -0.368 0.000 1.018 113 V CB -0.582 30.951 31.823 -0.483 0.000 0.641 113 V HN 0.442 nan 8.190 nan 0.000 0.445 114 L N -1.443 119.499 121.223 -0.467 0.000 2.131 114 L HA -0.209 4.125 4.340 -0.009 0.000 0.210 114 L C 2.476 179.061 176.870 -0.474 0.000 1.092 114 L CA 1.557 56.016 54.840 -0.634 0.000 0.759 114 L CB -0.457 40.824 42.059 -1.298 0.000 0.903 114 L HN 0.311 nan 8.230 nan 0.000 0.435 115 M N -0.777 118.623 119.600 -0.334 0.000 2.279 115 M HA -0.120 4.355 4.480 -0.009 0.000 0.264 115 M C 0.979 177.294 176.300 0.025 0.000 1.062 115 M CA 1.448 56.765 55.300 0.028 0.000 1.099 115 M CB 0.076 32.730 32.600 0.091 0.000 1.394 115 M HN 0.078 nan 8.290 nan 0.000 0.426 119 N N 3.190 122.016 118.700 0.210 0.000 2.540 119 N HA 0.598 5.332 4.740 -0.009 0.000 0.275 119 N C -1.220 174.254 175.510 -0.060 0.000 1.053 119 N CA -0.376 52.725 53.050 0.085 0.000 0.876 119 N CB 1.025 39.550 38.487 0.064 0.000 1.284 119 N HN 0.880 nan 8.380 nan 0.000 0.518 120 H N 2.266 121.204 119.070 -0.221 0.000 3.038 120 H HA 0.187 4.737 4.556 -0.010 0.000 0.362 120 H C -0.044 175.172 175.328 -0.187 0.000 1.167 120 H CA -0.444 55.385 56.048 -0.366 0.000 1.197 120 H CB 1.805 31.133 29.762 -0.723 0.000 1.840 120 H HN 0.597 nan 8.280 nan 0.000 0.540 121 K N 2.981 123.078 120.400 -0.506 0.000 2.211 121 K HA -0.125 4.190 4.320 -0.009 0.000 0.204 121 K C -0.092 176.469 176.600 -0.065 0.000 1.047 121 K CA 1.955 58.092 56.287 -0.251 0.000 0.935 121 K CB 0.066 32.382 32.500 -0.308 0.000 0.728 121 K HN 0.520 nan 8.250 nan 0.000 0.452 122 N N 0.179 118.971 118.700 0.153 0.000 2.270 122 N HA 0.134 4.868 4.740 -0.009 0.000 0.198 122 N C -0.720 174.799 175.510 0.015 0.000 1.117 122 N CA -0.168 52.927 53.050 0.074 0.000 0.845 122 N CB 0.540 39.055 38.487 0.046 0.000 0.980 122 N HN 0.065 nan 8.380 nan 0.000 0.486 123 I N 1.118 121.714 120.570 0.044 0.000 2.474 123 I HA 0.274 4.439 4.170 -0.009 0.000 0.294 123 I C 0.272 176.385 176.117 -0.006 0.000 1.005 123 I CA -1.092 60.193 61.300 -0.026 0.000 1.113 123 I CB 1.787 39.794 38.000 0.013 0.000 1.289 123 I HN 0.018 nan 8.210 nan 0.000 0.436 124 I N 5.407 125.953 120.570 -0.040 0.000 2.821 124 I HA -0.067 4.098 4.170 -0.009 0.000 0.294 124 I C 0.427 176.595 176.117 0.085 0.000 1.210 124 I CA 0.715 62.023 61.300 0.014 0.000 1.430 124 I CB 0.441 38.444 38.000 0.006 0.000 1.356 124 I HN 0.797 nan 8.210 nan 0.000 0.563 125 S N 7.760 123.499 115.700 0.065 0.000 2.513 125 S HA 0.577 5.041 4.470 -0.009 0.000 0.299 125 S C -0.549 174.090 174.600 0.064 0.000 1.087 125 S CA -1.071 57.175 58.200 0.076 0.000 1.012 125 S CB 1.764 64.997 63.200 0.055 0.000 1.044 125 S HN 0.611 nan 8.310 nan 0.000 0.485 126 L N 2.906 124.170 121.223 0.068 0.000 2.417 126 L HA 0.326 4.660 4.340 -0.009 0.000 0.268 126 L C 0.820 177.729 176.870 0.064 0.000 1.158 126 L CA -0.565 54.313 54.840 0.063 0.000 0.819 126 L CB 0.530 42.626 42.059 0.061 0.000 1.112 126 L HN 0.780 nan 8.230 nan 0.000 0.458 127 L N 1.372 122.641 121.223 0.076 0.000 2.463 127 L HA 0.213 4.547 4.340 -0.009 0.000 0.219 127 L C 0.109 177.052 176.870 0.121 0.000 1.088 127 L CA 0.328 55.221 54.840 0.090 0.000 0.849 127 L CB 0.086 42.205 42.059 0.099 0.000 1.012 127 L HN 0.659 nan 8.230 nan 0.000 0.468 128 N N -1.290 117.493 118.700 0.139 0.000 3.171 128 N HA 0.384 5.118 4.740 -0.009 0.000 0.239 128 N C -1.756 173.861 175.510 0.179 0.000 1.275 128 N CA -0.244 52.924 53.050 0.197 0.000 0.920 128 N CB 1.952 40.632 38.487 0.322 0.000 1.554 128 N HN -0.278 nan 8.380 nan 0.000 0.504 129 V N 2.174 122.211 119.914 0.205 0.000 2.808 129 V HA 0.813 4.928 4.120 -0.009 0.000 0.308 129 V C -1.063 175.206 176.094 0.291 0.000 1.099 129 V CA -0.731 61.652 62.300 0.138 0.000 0.920 129 V CB 1.279 33.150 31.823 0.079 0.000 1.014 129 V HN 0.641 nan 8.190 nan 0.000 0.425 130 F N 0.578 120.667 119.950 0.232 0.000 2.713 130 F HA 0.873 5.394 4.527 -0.009 0.000 0.311 130 F C -0.769 175.267 175.800 0.393 0.000 1.141 130 F CA -0.789 57.380 58.000 0.282 0.000 0.939 130 F CB 1.864 41.042 39.000 0.297 0.000 1.325 130 F HN 0.481 nan 8.300 nan 0.000 0.453 131 T N 0.938 115.893 114.554 0.668 0.000 2.876 131 T HA 0.594 4.939 4.350 -0.009 0.000 0.289 131 T C -2.500 172.500 174.700 0.502 0.000 1.014 131 T CA -2.064 60.405 62.100 0.615 0.000 0.986 131 T CB 1.916 71.172 68.868 0.646 0.000 1.021 131 T HN 0.514 nan 8.240 nan 0.000 0.458 132 P HA 0.171 nan 4.420 nan 0.000 0.241 132 P C -0.195 176.932 177.300 -0.289 0.000 1.191 132 P CA 0.229 62.985 63.100 -0.573 0.000 0.771 132 P CB 0.210 31.593 31.700 -0.528 0.000 0.929 133 Q N -0.001 119.831 119.800 0.054 0.000 2.259 133 Q HA 0.193 4.528 4.340 -0.009 0.000 0.246 133 Q C 1.210 177.312 176.000 0.169 0.000 0.920 133 Q CA 0.110 55.978 55.803 0.108 0.000 0.895 133 Q CB 0.764 29.618 28.738 0.193 0.000 1.220 133 Q HN -0.173 nan 8.270 nan 0.000 0.439 134 K N 0.082 120.549 120.400 0.112 0.000 2.361 134 K HA 0.130 4.444 4.320 -0.009 0.000 0.194 134 K C 0.150 176.841 176.600 0.152 0.000 1.032 134 K CA 0.437 56.800 56.287 0.127 0.000 1.048 134 K CB 0.408 32.953 32.500 0.074 0.000 0.842 134 K HN 0.841 nan 8.250 nan 0.000 0.526 135 T N -2.566 112.042 114.554 0.090 0.000 2.868 135 T HA 0.266 4.610 4.350 -0.009 0.000 0.306 135 T C 0.700 175.184 174.700 -0.361 0.000 1.224 135 T CA -0.885 61.203 62.100 -0.020 0.000 1.012 135 T CB 1.329 70.184 68.868 -0.021 0.000 1.221 135 T HN -0.127 nan 8.240 nan 0.000 0.499 136 L N 1.093 121.919 121.223 -0.661 0.000 2.081 136 L HA -0.065 4.269 4.340 -0.009 0.000 0.212 136 L C 2.286 178.951 176.870 -0.342 0.000 1.080 136 L CA 2.044 56.352 54.840 -0.886 0.000 0.754 136 L CB -1.047 40.710 42.059 -0.505 0.000 0.893 136 L HN 0.761 nan 8.230 nan 0.000 0.433 137 E N 0.655 120.744 120.200 -0.185 0.000 2.077 137 E HA -0.244 4.101 4.350 -0.009 0.000 0.193 137 E C 1.971 178.549 176.600 -0.035 0.000 0.989 137 E CA 1.790 58.141 56.400 -0.083 0.000 0.800 137 E CB -0.462 29.207 29.700 -0.051 0.000 0.746 137 E HN 0.903 nan 8.360 nan 0.000 0.452 138 E N 0.164 120.350 120.200 -0.022 0.000 2.472 138 E HA -0.006 4.338 4.350 -0.009 0.000 0.196 138 E C 0.259 176.895 176.600 0.060 0.000 1.033 138 E CA -0.510 55.899 56.400 0.016 0.000 0.886 138 E CB -0.464 29.244 29.700 0.013 0.000 0.944 138 E HN 0.044 nan 8.360 nan 0.000 0.492 139 F N 2.795 122.677 119.950 -0.113 0.000 2.569 139 F HA -0.074 4.447 4.527 -0.009 0.000 0.395 139 F C 0.823 176.708 175.800 0.142 0.000 1.028 139 F CA 0.537 58.511 58.000 -0.043 0.000 1.158 139 F CB 0.791 39.640 39.000 -0.251 0.000 1.023 139 F HN -0.097 nan 8.300 nan 0.000 0.547 140 Q N 3.292 122.849 119.800 -0.405 0.000 2.619 140 Q HA 0.175 4.510 4.340 -0.009 0.000 0.230 140 Q C -0.428 175.229 176.000 -0.571 0.000 0.871 140 Q CA 0.589 56.169 55.803 -0.372 0.000 0.934 140 Q CB 0.252 28.872 28.738 -0.196 0.000 1.183 140 Q HN 0.604 nan 8.270 nan 0.000 0.631 141 D N 0.502 120.652 120.400 -0.416 0.000 2.342 141 D HA 0.480 5.114 4.640 -0.009 0.000 0.243 141 D C -0.521 175.690 176.300 -0.149 0.000 1.019 141 D CA -0.452 53.350 54.000 -0.330 0.000 0.864 141 D CB 2.854 43.480 40.800 -0.289 0.000 1.315 141 D HN -0.220 nan 8.370 nan 0.000 0.468 142 V N 1.509 121.283 119.914 -0.234 0.000 2.715 142 V HA 0.404 4.518 4.120 -0.009 0.000 0.310 142 V C -1.077 174.720 176.094 -0.494 0.000 1.054 142 V CA -0.729 61.511 62.300 -0.099 0.000 0.928 142 V CB 1.380 33.235 31.823 0.053 0.000 1.007 142 V HN 0.419 nan 8.190 nan 0.000 0.437 143 Y N 3.591 123.653 120.300 -0.397 0.000 2.376 143 Y HA 0.686 5.230 4.550 -0.009 0.000 0.340 143 Y C -0.219 175.381 175.900 -0.499 0.000 0.965 143 Y CA -0.684 57.045 58.100 -0.619 0.000 1.078 143 Y CB 1.807 39.522 38.460 -1.242 0.000 1.193 143 Y HN 0.383 nan 8.280 nan 0.000 0.452 144 L N 4.427 125.555 121.223 -0.159 0.000 2.322 144 L HA 0.745 5.079 4.340 -0.009 0.000 0.281 144 L C -0.994 175.854 176.870 -0.036 0.000 1.014 144 L CA -1.118 53.679 54.840 -0.072 0.000 0.815 144 L CB 1.615 43.653 42.059 -0.035 0.000 1.247 144 L HN 0.309 nan 8.230 nan 0.000 0.421 145 V N 4.524 124.439 119.914 0.001 0.000 2.487 145 V HA 0.591 4.705 4.120 -0.009 0.000 0.298 145 V C 0.034 176.156 176.094 0.046 0.000 1.028 145 V CA -0.458 61.847 62.300 0.009 0.000 0.860 145 V CB 1.703 33.547 31.823 0.035 0.000 0.991 145 V HN 0.877 nan 8.190 nan 0.000 0.427 146 M N 1.427 121.051 119.600 0.039 0.000 2.716 146 M HA 0.696 5.171 4.480 -0.009 0.000 0.278 146 M C -0.493 175.834 176.300 0.045 0.000 1.281 146 M CA -0.787 54.540 55.300 0.045 0.000 0.814 146 M CB 2.084 34.706 32.600 0.037 0.000 1.719 146 M HN 0.490 nan 8.290 nan 0.000 0.457 147 E N 1.275 121.499 120.200 0.040 0.000 2.414 147 E HA 0.120 4.464 4.350 -0.009 0.000 0.263 147 E C -1.286 175.335 176.600 0.035 0.000 1.000 147 E CA -0.393 56.030 56.400 0.039 0.000 0.914 147 E CB 0.853 30.570 29.700 0.030 0.000 0.948 147 E HN 0.604 nan 8.360 nan 0.000 0.444 148 L N 6.101 127.349 121.223 0.043 0.000 2.456 148 L HA 0.050 4.384 4.340 -0.009 0.000 0.277 148 L C 0.016 176.904 176.870 0.030 0.000 1.124 148 L CA 0.459 55.322 54.840 0.040 0.000 0.880 148 L CB 0.307 42.399 42.059 0.054 0.000 1.192 148 L HN 0.595 nan 8.230 nan 0.000 0.463 149 M N 2.971 122.583 119.600 0.020 0.000 1.960 149 M HA 0.212 4.687 4.480 -0.009 0.000 0.229 149 M C 0.592 176.900 176.300 0.014 0.000 1.234 149 M CA -0.115 55.193 55.300 0.012 0.000 0.952 149 M CB 0.160 32.761 32.600 0.001 0.000 1.294 149 M HN 0.473 nan 8.290 nan 0.000 0.514 150 D N -0.774 119.631 120.400 0.009 0.000 2.514 150 D HA 0.428 5.063 4.640 -0.009 0.000 0.249 150 D C -0.055 176.249 176.300 0.006 0.000 1.036 150 D CA 0.533 54.539 54.000 0.011 0.000 0.911 150 D CB 0.857 41.665 40.800 0.012 0.000 1.145 150 D HN 0.544 nan 8.370 nan 0.000 0.495 151 A N 0.414 123.235 122.820 0.001 0.000 2.599 151 A HA 0.561 4.876 4.320 -0.009 0.000 0.290 151 A C -1.293 176.285 177.584 -0.010 0.000 1.101 151 A CA -0.746 51.289 52.037 -0.002 0.000 0.674 151 A CB 1.362 20.362 19.000 0.000 0.000 1.277 151 A HN 0.122 nan 8.150 nan 0.000 0.419 152 N N -0.814 117.879 118.700 -0.012 0.000 2.592 152 N HA 0.540 5.274 4.740 -0.009 0.000 0.292 152 N C 0.322 175.818 175.510 -0.023 0.000 1.260 152 N CA -0.840 52.196 53.050 -0.023 0.000 0.910 152 N CB 0.489 38.961 38.487 -0.025 0.000 1.257 152 N HN 0.412 nan 8.380 nan 0.000 0.569 153 L N -0.460 120.740 121.223 -0.038 0.000 2.141 153 L HA -0.089 4.245 4.340 -0.009 0.000 0.209 153 L C 1.707 178.568 176.870 -0.014 0.000 1.094 153 L CA 0.754 55.573 54.840 -0.035 0.000 0.763 153 L CB -0.398 41.624 42.059 -0.061 0.000 0.908 153 L HN 0.658 nan 8.230 nan 0.000 0.437 154 C N -0.129 119.164 119.300 -0.013 0.000 2.403 154 C HA -0.223 4.232 4.460 -0.009 0.000 0.277 154 C C 2.771 177.772 174.990 0.018 0.000 1.248 154 C CA 0.959 59.983 59.018 0.011 0.000 1.762 154 C CB -0.894 26.856 27.740 0.016 0.000 2.014 154 C HN 0.570 nan 8.230 nan 0.000 0.486 155 Q N -0.344 119.461 119.800 0.009 0.000 2.096 155 Q HA -0.071 4.263 4.340 -0.009 0.000 0.197 155 Q C 2.298 178.306 176.000 0.014 0.000 0.964 155 Q CA 1.168 56.976 55.803 0.009 0.000 0.838 155 Q CB -0.235 28.505 28.738 0.004 0.000 0.906 155 Q HN 0.541 nan 8.270 nan 0.000 0.444 156 V N 1.193 121.115 119.914 0.013 0.000 2.490 156 V HA -0.244 3.871 4.120 -0.009 0.000 0.250 156 V C 2.079 178.199 176.094 0.042 0.000 1.061 156 V CA 1.471 63.785 62.300 0.022 0.000 1.064 156 V CB -0.467 31.364 31.823 0.014 0.000 0.670 156 V HN 0.360 nan 8.190 nan 0.000 0.461 157 I N -0.155 120.443 120.570 0.047 0.000 2.361 157 I HA -0.224 3.940 4.170 -0.009 0.000 0.251 157 I C 2.418 178.632 176.117 0.161 0.000 1.133 157 I CA 1.107 62.457 61.300 0.083 0.000 1.413 157 I CB -0.250 37.789 38.000 0.066 0.000 1.073 157 I HN 0.327 nan 8.210 nan 0.000 0.424 158 Q N 0.047 119.896 119.800 0.081 0.000 2.472 158 Q HA 0.109 4.443 4.340 -0.009 0.000 0.208 158 Q C 0.684 176.646 176.000 -0.064 0.000 0.958 158 Q CA 0.550 56.359 55.803 0.011 0.000 0.932 158 Q CB -0.142 28.583 28.738 -0.022 0.000 1.007 158 Q HN 0.518 nan 8.270 nan 0.000 0.508 159 M N 0.724 120.331 119.600 0.011 0.000 2.228 159 M HA 0.083 4.557 4.480 -0.009 0.000 0.326 159 M C 0.645 176.964 176.300 0.032 0.000 1.122 159 M CA -0.124 55.176 55.300 -0.000 0.000 1.161 159 M CB 0.484 33.100 32.600 0.026 0.000 1.437 159 M HN -0.190 nan 8.290 nan 0.000 0.465 160 E N 1.642 121.842 120.200 0.000 0.000 2.418 160 E HA 0.114 4.458 4.350 -0.009 0.000 0.261 160 E C -0.693 175.960 176.600 0.088 0.000 1.070 160 E CA -0.108 56.317 56.400 0.041 0.000 0.931 160 E CB 0.633 30.339 29.700 0.009 0.000 0.954 160 E HN 0.558 nan 8.360 nan 0.000 0.439 161 L N 2.590 123.869 121.223 0.095 0.000 2.499 161 L HA -0.023 4.312 4.340 -0.009 0.000 0.273 161 L C 0.207 177.067 176.870 -0.018 0.000 1.195 161 L CA 0.711 55.556 54.840 0.009 0.000 0.882 161 L CB 0.353 42.364 42.059 -0.079 0.000 1.133 161 L HN 0.358 nan 8.230 nan 0.000 0.483 162 D N 3.342 123.734 120.400 -0.014 0.000 2.686 162 D HA 0.119 4.754 4.640 -0.009 0.000 0.249 162 D C 0.570 176.909 176.300 0.064 0.000 1.260 162 D CA -0.461 53.556 54.000 0.028 0.000 0.910 162 D CB 0.980 41.825 40.800 0.076 0.000 1.323 162 D HN 0.585 nan 8.370 nan 0.000 0.561 163 H N 2.323 121.528 119.070 0.224 0.000 2.357 163 H HA -0.095 4.467 4.556 0.010 0.000 0.301 163 H C 1.319 176.761 175.328 0.190 0.000 1.082 163 H CA 1.190 57.390 56.048 0.254 0.000 1.342 163 H CB 0.463 30.373 29.762 0.247 0.000 1.389 163 H HN 0.594 nan 8.280 nan 0.000 0.511 164 E N 0.814 121.202 120.200 0.312 0.000 2.077 164 E HA -0.157 4.187 4.350 -0.009 0.000 0.193 164 E C 2.496 179.307 176.600 0.351 0.000 0.989 164 E CA 0.795 57.390 56.400 0.324 0.000 0.800 164 E CB 0.216 30.059 29.700 0.238 0.000 0.746 164 E HN 0.240 nan 8.360 nan 0.000 0.452 165 R N 0.039 120.678 120.500 0.232 0.000 2.062 165 R HA -0.132 4.202 4.340 -0.009 0.000 0.231 165 R C 2.477 178.892 176.300 0.191 0.000 1.136 165 R CA 1.747 57.960 56.100 0.188 0.000 0.948 165 R CB -0.263 30.114 30.300 0.128 0.000 0.845 165 R HN 0.248 nan 8.270 nan 0.000 0.430 166 M N 0.460 120.176 119.600 0.192 0.000 2.080 166 M HA -0.179 4.295 4.480 -0.009 0.000 0.260 166 M C 2.143 178.579 176.300 0.227 0.000 1.068 166 M CA 2.419 57.838 55.300 0.197 0.000 1.109 166 M CB -0.086 32.661 32.600 0.245 0.000 1.342 166 M HN 0.307 nan 8.290 nan 0.000 0.405 167 S N -0.828 115.015 115.700 0.238 0.000 2.447 167 S HA -0.186 4.278 4.470 -0.009 0.000 0.233 167 S C 1.841 176.584 174.600 0.239 0.000 1.006 167 S CA 0.827 59.129 58.200 0.171 0.000 0.957 167 S CB -0.888 62.214 63.200 -0.162 0.000 0.773 167 S HN 0.702 nan 8.310 nan 0.000 0.507 168 Y N 2.251 122.506 120.300 -0.076 0.000 2.206 168 Y HA 0.198 4.742 4.550 -0.010 0.000 0.292 168 Y C 1.960 177.680 175.900 -0.299 0.000 1.123 168 Y CA 0.835 58.533 58.100 -0.669 0.000 1.142 168 Y CB -0.618 37.362 38.460 -0.800 0.000 1.006 168 Y HN 0.202 nan 8.280 nan 0.000 0.518 169 L N -0.471 120.643 121.223 -0.181 0.000 1.990 169 L HA -0.307 4.028 4.340 -0.009 0.000 0.213 169 L C 2.483 179.271 176.870 -0.136 0.000 1.072 169 L CA 1.836 56.562 54.840 -0.191 0.000 0.755 169 L CB -0.977 41.044 42.059 -0.064 0.000 0.889 169 L HN 0.256 nan 8.230 nan 0.000 0.432 170 L N -1.639 119.574 121.223 -0.016 0.000 2.042 170 L HA -0.286 4.049 4.340 -0.009 0.000 0.210 170 L C 2.636 179.519 176.870 0.022 0.000 1.076 170 L CA 1.455 56.310 54.840 0.025 0.000 0.749 170 L CB -0.903 41.232 42.059 0.126 0.000 0.893 170 L HN 0.197 nan 8.230 nan 0.000 0.432 171 Y N 1.104 121.357 120.300 -0.078 0.000 2.081 171 Y HA -0.349 4.197 4.550 -0.007 0.000 0.280 171 Y C 2.733 178.552 175.900 -0.134 0.000 1.163 171 Y CA 1.943 60.008 58.100 -0.060 0.000 1.135 171 Y CB -0.364 38.056 38.460 -0.068 0.000 0.970 171 Y HN 0.168 nan 8.280 nan 0.000 0.498 172 Q N -0.452 119.192 119.800 -0.259 0.000 2.124 172 Q HA -0.215 4.120 4.340 -0.009 0.000 0.202 172 Q C 2.330 178.165 176.000 -0.275 0.000 0.977 172 Q CA 2.015 57.617 55.803 -0.334 0.000 0.850 172 Q CB -0.208 28.315 28.738 -0.359 0.000 0.901 172 Q HN 0.593 nan 8.270 nan 0.000 0.429 173 M N 0.122 119.590 119.600 -0.220 0.000 2.086 173 M HA -0.192 4.283 4.480 -0.009 0.000 0.261 173 M C 2.123 178.299 176.300 -0.207 0.000 1.067 173 M CA 1.477 56.663 55.300 -0.190 0.000 1.116 173 M CB -0.332 32.181 32.600 -0.145 0.000 1.348 173 M HN 0.203 nan 8.290 nan 0.000 0.407 174 L N -0.631 120.475 121.223 -0.194 0.000 2.012 174 L HA -0.279 4.055 4.340 -0.009 0.000 0.210 174 L C 2.696 179.416 176.870 -0.250 0.000 1.073 174 L CA 1.228 55.956 54.840 -0.187 0.000 0.748 174 L CB -0.872 41.118 42.059 -0.114 0.000 0.891 174 L HN 0.458 nan 8.230 nan 0.000 0.431 175 C N 0.100 119.193 119.300 -0.345 0.000 2.413 175 C HA -0.163 4.291 4.460 -0.009 0.000 0.277 175 C C 2.955 177.724 174.990 -0.368 0.000 1.228 175 C CA 1.020 59.843 59.018 -0.326 0.000 1.731 175 C CB -1.636 25.893 27.740 -0.351 0.000 2.042 175 C HN 0.734 nan 8.230 nan 0.000 0.468 176 G N 0.123 108.714 108.800 -0.349 0.000 2.446 176 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.217 176 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.217 176 G C 1.473 176.194 174.900 -0.298 0.000 1.168 176 G CA 0.991 45.865 45.100 -0.376 0.000 0.771 176 G HN 0.553 nan 8.290 nan 0.000 0.551 177 I N 0.309 120.706 120.570 -0.288 0.000 2.315 177 I HA -0.099 4.065 4.170 -0.009 0.000 0.248 177 I C 2.678 178.504 176.117 -0.486 0.000 1.117 177 I CA 1.301 62.382 61.300 -0.365 0.000 1.404 177 I CB -0.116 37.656 38.000 -0.380 0.000 1.071 177 I HN 0.151 nan 8.210 nan 0.000 0.419 178 K N 0.177 120.380 120.400 -0.330 0.000 2.009 178 K HA -0.286 4.029 4.320 -0.009 0.000 0.210 178 K C 2.424 178.971 176.600 -0.088 0.000 1.049 178 K CA 1.628 57.804 56.287 -0.185 0.000 0.929 178 K CB -0.295 32.143 32.500 -0.104 0.000 0.714 178 K HN 0.369 nan 8.250 nan 0.000 0.440 179 H N 0.862 119.792 119.070 -0.233 0.000 2.290 179 H HA -0.134 4.416 4.556 -0.010 0.000 0.298 179 H C 2.185 177.490 175.328 -0.039 0.000 1.087 179 H CA 2.058 58.005 56.048 -0.169 0.000 1.291 179 H CB -0.161 29.358 29.762 -0.405 0.000 1.369 179 H HN 0.189 nan 8.280 nan 0.000 0.492 180 L N -0.132 121.116 121.223 0.042 0.000 2.021 180 L HA -0.285 4.049 4.340 -0.009 0.000 0.215 180 L C 2.698 179.677 176.870 0.182 0.000 1.074 180 L CA 1.778 56.697 54.840 0.132 0.000 0.760 180 L CB -0.748 41.402 42.059 0.152 0.000 0.889 180 L HN 0.478 nan 8.230 nan 0.000 0.433 181 H N -1.270 117.806 119.070 0.011 0.000 2.353 181 H HA -0.140 4.411 4.556 -0.009 0.000 0.300 181 H C 2.534 177.853 175.328 -0.014 0.000 1.090 181 H CA 1.257 57.317 56.048 0.020 0.000 1.327 181 H CB 0.127 29.906 29.762 0.029 0.000 1.383 181 H HN 0.422 nan 8.280 nan 0.000 0.508 182 S N 0.669 116.408 115.700 0.065 0.000 2.481 182 S HA 0.003 4.467 4.470 -0.009 0.000 0.231 182 S C 2.098 176.654 174.600 -0.073 0.000 0.996 182 S CA 0.530 58.716 58.200 -0.024 0.000 0.942 182 S CB 0.043 63.197 63.200 -0.076 0.000 0.768 182 S HN 0.399 nan 8.310 nan 0.000 0.520 183 A N 0.626 123.393 122.820 -0.089 0.000 2.238 183 A HA 0.545 4.860 4.320 -0.009 0.000 0.208 183 A C 1.662 179.252 177.584 0.011 0.000 1.177 183 A CA 0.489 52.493 52.037 -0.056 0.000 0.804 183 A CB -1.174 17.807 19.000 -0.032 0.000 0.823 183 A HN 1.579 nan 8.150 nan 0.000 0.482 184 G N -0.819 108.000 108.800 0.031 0.000 2.149 184 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.235 184 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.235 184 G C -0.105 174.833 174.900 0.064 0.000 1.018 184 G CA 0.281 45.402 45.100 0.035 0.000 0.728 184 G HN 0.494 nan 8.290 nan 0.000 0.508 185 I N 0.805 121.442 120.570 0.113 0.000 2.382 185 I HA 0.481 4.646 4.170 -0.009 0.000 0.286 185 I C 0.353 176.593 176.117 0.206 0.000 1.002 185 I CA -0.949 60.447 61.300 0.160 0.000 1.135 185 I CB 1.417 39.551 38.000 0.223 0.000 1.288 185 I HN -0.011 nan 8.210 nan 0.000 0.448 186 I N 5.479 126.138 120.570 0.149 0.000 2.339 186 I HA 0.210 4.375 4.170 -0.009 0.000 0.290 186 I C 1.042 177.264 176.117 0.175 0.000 0.994 186 I CA -0.498 60.891 61.300 0.149 0.000 1.191 186 I CB 1.422 39.505 38.000 0.139 0.000 1.343 186 I HN 0.677 nan 8.210 nan 0.000 0.458 187 H N 7.167 126.316 119.070 0.131 0.000 2.306 187 H HA 0.108 4.659 4.556 -0.008 0.000 0.307 187 H C 1.032 176.361 175.328 0.001 0.000 1.061 187 H CA 1.556 57.650 56.048 0.077 0.000 1.359 187 H CB 0.516 30.323 29.762 0.075 0.000 1.407 187 H HN 0.594 nan 8.280 nan 0.000 0.517 188 R N -0.672 119.963 120.500 0.225 0.000 3.884 188 R HA -0.203 4.132 4.340 -0.009 0.000 0.464 188 R C -0.144 176.251 176.300 0.159 0.000 0.963 188 R CA 1.392 57.533 56.100 0.069 0.000 1.408 188 R CB -1.677 28.512 30.300 -0.186 0.000 2.054 188 R HN 0.373 nan 8.270 nan 0.000 0.522 189 D N 0.361 120.991 120.400 0.384 0.000 2.599 189 D HA 0.263 4.898 4.640 -0.009 0.000 0.249 189 D C -0.166 176.260 176.300 0.210 0.000 1.313 189 D CA -0.163 54.005 54.000 0.280 0.000 0.815 189 D CB 0.437 41.356 40.800 0.199 0.000 1.077 189 D HN 0.107 nan 8.370 nan 0.000 0.492 190 L N 1.669 122.892 121.223 -0.000 0.000 2.453 190 L HA 0.238 4.573 4.340 -0.009 0.000 0.272 190 L C 0.459 177.239 176.870 -0.150 0.000 1.182 190 L CA 0.486 55.183 54.840 -0.239 0.000 0.858 190 L CB 0.488 42.362 42.059 -0.308 0.000 1.120 190 L HN 0.085 nan 8.230 nan 0.000 0.474 191 K N 1.912 122.150 120.400 -0.271 0.000 2.568 191 K HA 0.401 4.716 4.320 -0.009 0.000 0.273 191 K C -2.796 173.550 176.600 -0.424 0.000 0.951 191 K CA -1.625 54.339 56.287 -0.538 0.000 0.854 191 K CB 1.715 33.995 32.500 -0.366 0.000 1.424 191 K HN -0.042 nan 8.250 nan 0.000 0.427 192 P HA -0.208 nan 4.420 nan 0.000 0.218 192 P C 1.044 178.253 177.300 -0.151 0.000 1.148 192 P CA 1.613 64.559 63.100 -0.257 0.000 0.822 192 P CB 0.090 31.675 31.700 -0.191 0.000 0.784 193 S N -0.287 115.333 115.700 -0.133 0.000 2.447 193 S HA -0.118 4.347 4.470 -0.009 0.000 0.233 193 S C 1.310 175.874 174.600 -0.061 0.000 1.006 193 S CA 1.094 59.255 58.200 -0.065 0.000 0.957 193 S CB -1.237 61.947 63.200 -0.027 0.000 0.773 193 S HN 0.273 nan 8.310 nan 0.000 0.507 194 N N 0.816 119.466 118.700 -0.084 0.000 2.273 194 N HA 0.312 5.046 4.740 -0.009 0.000 0.231 194 N C -0.485 174.969 175.510 -0.093 0.000 1.134 194 N CA -0.418 52.592 53.050 -0.067 0.000 0.856 194 N CB -0.279 38.185 38.487 -0.037 0.000 1.068 194 N HN 0.439 nan 8.380 nan 0.000 0.510 195 I N 0.393 120.901 120.570 -0.104 0.000 2.509 195 I HA 0.494 4.658 4.170 -0.009 0.000 0.293 195 I C -0.526 175.542 176.117 -0.081 0.000 1.020 195 I CA -1.452 59.782 61.300 -0.110 0.000 1.088 195 I CB 2.169 40.088 38.000 -0.135 0.000 1.267 195 I HN -0.082 nan 8.210 nan 0.000 0.430 196 V N 4.001 123.871 119.914 -0.072 0.000 3.040 196 V HA 0.889 5.003 4.120 -0.009 0.000 0.312 196 V C -0.572 175.491 176.094 -0.050 0.000 1.115 196 V CA -0.792 61.477 62.300 -0.051 0.000 0.998 196 V CB 1.884 33.686 31.823 -0.035 0.000 1.042 196 V HN 0.586 nan 8.190 nan 0.000 0.433 197 V N -0.721 119.173 119.914 -0.034 0.000 3.007 197 V HA 0.719 4.833 4.120 -0.009 0.000 0.311 197 V C -0.538 175.550 176.094 -0.010 0.000 1.120 197 V CA -0.811 61.471 62.300 -0.029 0.000 0.980 197 V CB 1.848 33.654 31.823 -0.027 0.000 1.033 197 V HN 1.123 nan 8.190 nan 0.000 0.429 198 K N 1.061 121.460 120.400 -0.002 0.000 2.177 198 K HA 0.534 4.849 4.320 -0.009 0.000 0.238 198 K C 1.138 177.749 176.600 0.018 0.000 1.015 198 K CA -0.178 56.115 56.287 0.010 0.000 0.922 198 K CB 1.756 34.264 32.500 0.013 0.000 1.127 198 K HN 0.818 nan 8.250 nan 0.000 0.469 199 S N 0.827 116.539 115.700 0.020 0.000 2.469 199 S HA -0.128 4.337 4.470 -0.009 0.000 0.238 199 S C 0.233 174.851 174.600 0.030 0.000 0.998 199 S CA 1.108 59.322 58.200 0.023 0.000 0.957 199 S CB -0.413 62.799 63.200 0.019 0.000 0.764 199 S HN 0.638 nan 8.310 nan 0.000 0.514 203 L N 1.233 122.374 121.223 -0.137 0.000 2.354 203 L HA 0.950 5.285 4.340 -0.009 0.000 0.269 203 L C -1.214 175.593 176.870 -0.105 0.000 1.005 203 L CA -0.792 53.972 54.840 -0.127 0.000 0.819 203 L CB 1.906 43.858 42.059 -0.178 0.000 1.311 203 L HN 0.854 nan 8.230 nan 0.000 0.423 204 K N 4.606 124.951 120.400 -0.091 0.000 2.507 204 K HA 0.524 4.838 4.320 -0.009 0.000 0.251 204 K C -1.240 175.296 176.600 -0.107 0.000 0.943 204 K CA -0.364 55.872 56.287 -0.086 0.000 0.794 204 K CB 2.089 34.554 32.500 -0.059 0.000 1.188 204 K HN 0.526 nan 8.250 nan 0.000 0.428 205 I N 5.312 125.801 120.570 -0.135 0.000 2.471 205 I HA 0.026 4.190 4.170 -0.009 0.000 0.286 205 I C 0.920 176.925 176.117 -0.186 0.000 1.079 205 I CA -0.001 61.196 61.300 -0.172 0.000 1.398 205 I CB 0.632 38.504 38.000 -0.212 0.000 1.403 205 I HN 0.570 nan 8.210 nan 0.000 0.530 206 L N 4.456 125.589 121.223 -0.150 0.000 2.513 206 L HA 0.132 4.466 4.340 -0.009 0.000 0.222 206 L C 0.112 176.895 176.870 -0.145 0.000 1.096 206 L CA 0.200 54.969 54.840 -0.119 0.000 0.857 206 L CB -0.329 41.697 42.059 -0.055 0.000 1.026 206 L HN 0.710 nan 8.230 nan 0.000 0.469 207 D N -2.192 118.104 120.400 -0.173 0.000 2.636 207 D HA 0.217 4.851 4.640 -0.009 0.000 0.275 207 D C -0.277 175.871 176.300 -0.255 0.000 1.130 207 D CA -0.658 53.269 54.000 -0.122 0.000 1.031 207 D CB 0.748 41.572 40.800 0.040 0.000 1.451 207 D HN -0.142 nan 8.370 nan 0.000 0.505 208 F N -0.310 119.592 119.950 -0.079 0.000 2.688 208 F HA 0.545 5.067 4.527 -0.008 0.000 0.310 208 F C 1.507 176.934 175.800 -0.622 0.000 1.098 208 F CA 0.407 58.285 58.000 -0.204 0.000 1.228 208 F CB 0.858 39.808 39.000 -0.085 0.000 1.042 208 F HN 0.810 nan 8.300 nan 0.000 0.557 209 G N 1.102 109.430 108.800 -0.787 0.000 2.693 209 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.226 209 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.226 209 G C -0.319 174.426 174.900 -0.259 0.000 1.354 209 G CA -0.663 43.963 45.100 -0.790 0.000 0.873 209 G HN 0.164 nan 8.290 nan 0.000 0.562 210 L N -0.137 120.987 121.223 -0.164 0.000 2.475 210 L HA 0.591 4.925 4.340 -0.009 0.000 0.253 210 L C 1.872 178.712 176.870 -0.050 0.000 1.198 210 L CA -0.093 54.696 54.840 -0.085 0.000 0.814 210 L CB 0.580 42.596 42.059 -0.071 0.000 1.134 210 L HN 1.085 nan 8.230 nan 0.000 0.478 211 A N 0.520 123.331 122.820 -0.014 0.000 1.970 211 A HA 0.231 4.546 4.320 -0.009 0.000 0.204 211 A C 1.110 178.735 177.584 0.070 0.000 1.325 211 A CA 0.327 52.382 52.037 0.030 0.000 0.767 211 A CB 0.247 19.268 19.000 0.035 0.000 0.949 211 A HN 0.773 nan 8.150 nan 0.000 0.481 226 T N 1.247 115.712 114.554 -0.148 0.000 2.738 226 T HA 0.494 4.839 4.350 -0.009 0.000 0.294 226 T C 0.507 175.045 174.700 -0.269 0.000 0.914 226 T CA -0.488 61.397 62.100 -0.359 0.000 1.052 226 T CB 0.377 69.066 68.868 -0.297 0.000 0.897 226 T HN 0.703 nan 8.240 nan 0.000 0.522 227 R N 1.869 122.178 120.500 -0.318 0.000 2.652 227 R HA 0.220 4.554 4.340 -0.009 0.000 0.372 227 R C 0.193 176.522 176.300 0.048 0.000 1.104 227 R CA -0.429 55.635 56.100 -0.061 0.000 1.072 227 R CB -0.086 30.217 30.300 0.005 0.000 1.367 227 R HN 0.568 nan 8.270 nan 0.000 0.577 228 Y N -0.614 119.741 120.300 0.092 0.000 2.403 228 Y HA -0.151 4.394 4.550 -0.009 0.000 0.291 228 Y C 0.884 176.658 175.900 -0.210 0.000 1.143 228 Y CA 0.674 58.701 58.100 -0.123 0.000 1.257 228 Y CB -0.213 38.009 38.460 -0.397 0.000 0.984 228 Y HN 0.165 nan 8.280 nan 0.000 0.550 229 Y N -1.212 119.309 120.300 0.369 0.000 2.557 229 Y HA 0.284 4.828 4.550 -0.010 0.000 0.247 229 Y C 0.652 176.801 175.900 0.416 0.000 1.164 229 Y CA -0.894 57.426 58.100 0.366 0.000 1.218 229 Y CB 0.270 38.867 38.460 0.229 0.000 1.210 229 Y HN -0.266 nan 8.280 nan 0.000 0.529 230 R N 1.329 122.077 120.500 0.413 0.000 2.390 230 R HA 0.543 4.878 4.340 -0.009 0.000 0.291 230 R C 0.306 176.643 176.300 0.062 0.000 1.070 230 R CA -0.354 55.893 56.100 0.245 0.000 1.014 230 R CB 0.860 31.233 30.300 0.122 0.000 1.007 230 R HN 0.157 nan 8.270 nan 0.000 0.466 231 A N 4.835 127.576 122.820 -0.131 0.000 2.520 231 A HA 0.117 4.431 4.320 -0.009 0.000 0.235 231 A C -1.454 175.817 177.584 -0.521 0.000 1.065 231 A CA -1.082 50.548 52.037 -0.679 0.000 0.764 231 A CB -0.011 18.837 19.000 -0.252 0.000 1.002 231 A HN 0.511 nan 8.150 nan 0.000 0.502 232 P HA -0.235 nan 4.420 nan 0.000 0.217 232 P C 1.308 178.579 177.300 -0.049 0.000 1.151 232 P CA 1.822 64.781 63.100 -0.235 0.000 0.849 232 P CB 0.111 31.694 31.700 -0.195 0.000 0.787 233 E N -0.605 119.571 120.200 -0.039 0.000 2.347 233 E HA -0.061 4.283 4.350 -0.009 0.000 0.196 233 E C 1.707 178.302 176.600 -0.007 0.000 1.008 233 E CA 0.972 57.385 56.400 0.021 0.000 0.852 233 E CB -1.057 28.692 29.700 0.083 0.000 0.783 233 E HN 0.118 nan 8.360 nan 0.000 0.505 234 V N 2.669 122.556 119.914 -0.045 0.000 2.379 234 V HA -0.141 3.973 4.120 -0.009 0.000 0.243 234 V C 2.632 178.707 176.094 -0.032 0.000 1.035 234 V CA 1.509 63.784 62.300 -0.043 0.000 1.035 234 V CB -0.532 31.251 31.823 -0.067 0.000 0.673 234 V HN 0.409 nan 8.190 nan 0.000 0.457 235 I N -2.421 118.130 120.570 -0.031 0.000 2.676 235 I HA -0.060 4.104 4.170 -0.009 0.000 0.259 235 I C 1.882 177.980 176.117 -0.031 0.000 1.194 235 I CA 1.476 62.773 61.300 -0.005 0.000 1.473 235 I CB -0.218 37.804 38.000 0.036 0.000 1.096 235 I HN 0.191 nan 8.210 nan 0.000 0.443 236 L N 2.084 123.264 121.223 -0.072 0.000 2.592 236 L HA 0.400 4.735 4.340 -0.009 0.000 0.227 236 L C 1.497 178.306 176.870 -0.101 0.000 1.127 236 L CA 0.802 55.564 54.840 -0.130 0.000 0.884 236 L CB -0.591 41.336 42.059 -0.220 0.000 1.065 236 L HN 0.557 nan 8.230 nan 0.000 0.457 237 G N -0.360 108.405 108.800 -0.057 0.000 2.246 237 G HA2 -0.357 3.597 3.960 -0.009 0.000 0.273 237 G HA3 -0.357 3.597 3.960 -0.009 0.000 0.273 237 G C 0.971 175.847 174.900 -0.039 0.000 1.055 237 G CA 0.727 45.806 45.100 -0.037 0.000 0.851 237 G HN 0.345 nan 8.290 nan 0.000 0.500 238 M N -0.116 119.464 119.600 -0.034 0.000 2.509 238 M HA 0.330 4.804 4.480 -0.009 0.000 0.250 238 M C 1.549 177.845 176.300 -0.006 0.000 1.132 238 M CA 1.270 56.537 55.300 -0.056 0.000 1.080 238 M CB 0.264 32.806 32.600 -0.097 0.000 1.408 238 M HN 1.454 nan 8.290 nan 0.000 0.484 239 G N 1.038 109.883 108.800 0.075 0.000 2.787 239 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.685 239 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.685 239 G C -1.191 173.792 174.900 0.139 0.000 1.437 239 G CA -0.339 44.812 45.100 0.084 0.000 0.872 239 G HN 0.561 nan 8.290 nan 0.000 0.566 240 Y N -2.208 118.087 120.300 -0.009 0.000 2.624 240 Y HA 0.861 5.405 4.550 -0.010 0.000 0.334 240 Y C -0.296 175.604 175.900 0.001 0.000 1.155 240 Y CA -1.316 56.787 58.100 0.005 0.000 1.046 240 Y CB 0.943 39.410 38.460 0.012 0.000 1.316 240 Y HN 0.753 nan 8.280 nan 0.000 0.457 241 K N 0.265 120.764 120.400 0.164 0.000 2.208 241 K HA 0.331 4.645 4.320 -0.009 0.000 0.241 241 K C 0.135 176.818 176.600 0.138 0.000 1.087 241 K CA -0.922 55.411 56.287 0.076 0.000 0.883 241 K CB 1.521 34.038 32.500 0.027 0.000 1.360 241 K HN 0.739 nan 8.250 nan 0.000 0.496 242 E N 1.215 121.424 120.200 0.015 0.000 2.130 242 E HA -0.226 4.118 4.350 -0.009 0.000 0.196 242 E C 1.126 177.830 176.600 0.173 0.000 0.998 242 E CA 1.706 58.046 56.400 -0.100 0.000 0.806 242 E CB -0.227 29.391 29.700 -0.137 0.000 0.738 242 E HN 0.474 nan 8.360 nan 0.000 0.459 243 N N 0.271 119.080 118.700 0.182 0.000 2.515 243 N HA -0.079 4.656 4.740 -0.009 0.000 0.191 243 N C 1.360 177.009 175.510 0.232 0.000 1.182 243 N CA 0.287 53.466 53.050 0.215 0.000 0.879 243 N CB -0.071 38.520 38.487 0.173 0.000 0.984 243 N HN 0.097 nan 8.380 nan 0.000 0.453 244 V N 0.524 120.574 119.914 0.225 0.000 2.626 244 V HA -0.173 3.942 4.120 -0.009 0.000 0.252 244 V C 1.079 177.322 176.094 0.249 0.000 1.067 244 V CA 1.829 64.256 62.300 0.213 0.000 1.081 244 V CB -0.370 31.544 31.823 0.152 0.000 0.686 244 V HN 0.175 nan 8.190 nan 0.000 0.468 245 D N -0.270 120.286 120.400 0.260 0.000 2.269 245 D HA -0.032 4.602 4.640 -0.009 0.000 0.208 245 D C 2.043 178.456 176.300 0.187 0.000 0.963 245 D CA 0.704 54.837 54.000 0.222 0.000 0.864 245 D CB 0.040 40.983 40.800 0.237 0.000 0.936 245 D HN 0.366 nan 8.370 nan 0.000 0.505 246 I N 0.471 121.168 120.570 0.212 0.000 2.315 246 I HA -0.202 3.962 4.170 -0.009 0.000 0.248 246 I C 2.333 178.575 176.117 0.207 0.000 1.117 246 I CA 0.660 62.062 61.300 0.169 0.000 1.404 246 I CB -0.798 37.302 38.000 0.167 0.000 1.071 246 I HN 0.279 nan 8.210 nan 0.000 0.419 247 W N 2.136 123.501 121.300 0.109 0.000 2.333 247 W HA -0.253 4.403 4.660 -0.006 0.000 0.316 247 W C 2.480 179.093 176.519 0.158 0.000 1.215 247 W CA 1.921 59.345 57.345 0.132 0.000 1.278 247 W CB -0.362 29.177 29.460 0.131 0.000 1.154 247 W HN 0.080 nan 8.180 nan 0.000 0.486 248 S N 0.853 116.763 115.700 0.350 0.000 2.382 248 S HA -0.189 4.276 4.470 -0.009 0.000 0.228 248 S C 1.844 176.506 174.600 0.103 0.000 1.027 248 S CA 1.628 59.985 58.200 0.262 0.000 0.991 248 S CB -0.760 62.588 63.200 0.248 0.000 0.823 248 S HN 0.156 nan 8.310 nan 0.000 0.469 249 V N 1.753 121.697 119.914 0.051 0.000 2.295 249 V HA -0.151 3.963 4.120 -0.009 0.000 0.246 249 V C 2.659 178.734 176.094 -0.032 0.000 1.049 249 V CA 1.940 64.238 62.300 -0.002 0.000 1.024 249 V CB -1.520 30.296 31.823 -0.011 0.000 0.648 249 V HN 0.589 nan 8.190 nan 0.000 0.447 250 G N -1.286 107.471 108.800 -0.073 0.000 2.469 250 G HA2 -0.313 3.641 3.960 -0.009 0.000 0.219 250 G HA3 -0.313 3.641 3.960 -0.009 0.000 0.219 250 G C 1.757 176.565 174.900 -0.153 0.000 1.150 250 G CA 1.413 46.427 45.100 -0.143 0.000 0.763 250 G HN 0.532 nan 8.290 nan 0.000 0.561 251 C N 0.173 119.379 119.300 -0.157 0.000 2.429 251 C HA 0.058 4.512 4.460 -0.009 0.000 0.277 251 C C 2.863 177.885 174.990 0.053 0.000 1.262 251 C CA 0.553 59.534 59.018 -0.063 0.000 1.733 251 C CB -0.886 26.915 27.740 0.103 0.000 2.010 251 C HN 0.486 nan 8.230 nan 0.000 0.483 252 I N 0.161 120.791 120.570 0.101 0.000 2.286 252 I HA -0.233 3.931 4.170 -0.009 0.000 0.245 252 I C 2.611 178.728 176.117 -0.000 0.000 1.104 252 I CA 1.444 62.792 61.300 0.080 0.000 1.397 252 I CB -0.494 37.515 38.000 0.016 0.000 1.072 252 I HN 0.379 nan 8.210 nan 0.000 0.417 253 M N 0.925 120.502 119.600 -0.038 0.000 2.108 253 M HA -0.161 4.314 4.480 -0.009 0.000 0.261 253 M C 2.159 178.379 176.300 -0.133 0.000 1.066 253 M CA 2.359 57.615 55.300 -0.073 0.000 1.107 253 M CB -0.462 32.081 32.600 -0.095 0.000 1.356 253 M HN 0.250 nan 8.290 nan 0.000 0.406 254 G N -0.551 108.164 108.800 -0.141 0.000 2.422 254 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.218 254 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.218 254 G C 1.330 176.214 174.900 -0.028 0.000 1.140 254 G CA 0.917 45.963 45.100 -0.089 0.000 0.775 254 G HN 0.654 nan 8.290 nan 0.000 0.545 255 E N -0.392 119.769 120.200 -0.064 0.000 2.208 255 E HA 0.014 4.358 4.350 -0.009 0.000 0.193 255 E C 2.444 178.971 176.600 -0.121 0.000 0.988 255 E CA 0.288 56.643 56.400 -0.075 0.000 0.828 255 E CB -0.130 29.571 29.700 0.001 0.000 0.763 255 E HN 0.422 nan 8.360 nan 0.000 0.478 256 M N -0.163 119.370 119.600 -0.112 0.000 2.229 256 M HA -0.137 4.338 4.480 -0.009 0.000 0.264 256 M C 1.996 178.092 176.300 -0.340 0.000 1.063 256 M CA 0.895 56.113 55.300 -0.136 0.000 1.114 256 M CB 0.287 32.851 32.600 -0.059 0.000 1.387 256 M HN 0.078 nan 8.290 nan 0.000 0.420 257 V N -0.755 118.959 119.914 -0.333 0.000 2.599 257 V HA -0.091 4.023 4.120 -0.009 0.000 0.245 257 V C 2.117 177.899 176.094 -0.520 0.000 1.046 257 V CA 1.342 63.380 62.300 -0.437 0.000 1.065 257 V CB -0.478 31.130 31.823 -0.359 0.000 0.703 257 V HN 0.386 nan 8.190 nan 0.000 0.464 258 R N -1.777 118.513 120.500 -0.350 0.000 2.223 258 R HA 0.079 4.414 4.340 -0.009 0.000 0.198 258 R C 0.789 176.951 176.300 -0.229 0.000 0.984 258 R CA 0.292 56.233 56.100 -0.265 0.000 1.018 258 R CB 0.083 30.284 30.300 -0.165 0.000 0.945 258 R HN 0.562 nan 8.270 nan 0.000 0.479 259 H N -0.885 118.141 119.070 -0.073 0.000 3.366 259 H HA -0.163 4.387 4.556 -0.010 0.000 0.233 259 H C -0.583 174.702 175.328 -0.072 0.000 1.102 259 H CA 1.173 57.182 56.048 -0.064 0.000 1.184 259 H CB -1.365 28.360 29.762 -0.063 0.000 1.216 259 H HN 0.231 nan 8.280 nan 0.000 0.317 260 K N 0.393 120.771 120.400 -0.036 0.000 2.422 260 K HA 0.485 4.799 4.320 -0.009 0.000 0.251 260 K C 0.512 177.022 176.600 -0.151 0.000 0.933 260 K CA -0.908 55.327 56.287 -0.087 0.000 0.798 260 K CB 2.448 34.881 32.500 -0.112 0.000 1.238 260 K HN -0.053 nan 8.250 nan 0.000 0.428 261 I N 3.844 124.307 120.570 -0.180 0.000 2.919 261 I HA -0.245 3.919 4.170 -0.009 0.000 0.303 261 I C 1.666 177.561 176.117 -0.370 0.000 1.221 261 I CA 0.375 61.509 61.300 -0.277 0.000 1.444 261 I CB 0.161 37.906 38.000 -0.424 0.000 1.331 261 I HN 0.587 nan 8.210 nan 0.000 0.572 262 L N 5.681 126.615 121.223 -0.481 0.000 2.023 262 L HA -0.082 4.252 4.340 -0.009 0.000 0.205 262 L C 0.452 176.813 176.870 -0.849 0.000 1.073 262 L CA 1.658 56.020 54.840 -0.796 0.000 0.745 262 L CB -0.206 41.140 42.059 -1.189 0.000 0.900 262 L HN 0.478 nan 8.230 nan 0.000 0.435 263 F N -0.234 119.604 119.950 -0.187 0.000 2.449 263 F HA 0.329 4.850 4.527 -0.009 0.000 0.344 263 F C -2.206 173.517 175.800 -0.129 0.000 1.180 263 F CA -2.744 55.188 58.000 -0.114 0.000 1.209 263 F CB 0.015 39.021 39.000 0.011 0.000 1.440 263 F HN -0.187 nan 8.300 nan 0.000 0.526 264 P HA 0.098 nan 4.420 nan 0.000 0.235 264 P C 0.787 178.130 177.300 0.071 0.000 1.765 264 P CA 0.012 62.944 63.100 -0.280 0.000 1.034 264 P CB 0.167 31.700 31.700 -0.278 0.000 1.984 265 G N 1.895 110.883 108.800 0.314 0.000 2.248 265 G HA2 -0.132 3.823 3.960 -0.009 0.000 0.260 265 G HA3 -0.132 3.823 3.960 -0.009 0.000 0.260 265 G C 1.150 176.187 174.900 0.229 0.000 1.214 265 G CA -0.359 44.886 45.100 0.242 0.000 0.979 265 G HN 0.313 nan 8.290 nan 0.000 0.454 266 R N 1.710 122.274 120.500 0.106 0.000 2.159 266 R HA -0.094 4.240 4.340 -0.009 0.000 0.237 266 R C 0.326 176.655 176.300 0.047 0.000 1.131 266 R CA 1.948 58.092 56.100 0.073 0.000 0.982 266 R CB 0.014 30.328 30.300 0.024 0.000 0.868 266 R HN 0.819 nan 8.270 nan 0.000 0.453 267 D N -3.694 116.704 120.400 -0.003 0.000 2.851 267 D HA -0.069 4.565 4.640 -0.009 0.000 0.339 267 D C 0.787 177.038 176.300 -0.082 0.000 1.347 267 D CA -0.279 53.696 54.000 -0.042 0.000 0.888 267 D CB -0.423 40.325 40.800 -0.088 0.000 1.431 267 D HN -0.056 nan 8.370 nan 0.000 0.509 268 Y N -0.812 119.501 120.300 0.020 0.000 2.181 268 Y HA -0.074 4.470 4.550 -0.009 0.000 0.284 268 Y C 1.791 177.712 175.900 0.035 0.000 1.179 268 Y CA 1.586 59.692 58.100 0.010 0.000 1.179 268 Y CB -0.492 37.957 38.460 -0.018 0.000 0.973 268 Y HN 0.406 nan 8.280 nan 0.000 0.519 269 I N -0.970 119.291 120.570 -0.515 0.000 3.971 269 I HA -0.003 4.161 4.170 -0.009 0.000 0.303 269 I C 1.686 177.783 176.117 -0.034 0.000 1.233 269 I CA 0.723 61.894 61.300 -0.215 0.000 1.346 269 I CB 0.092 37.858 38.000 -0.391 0.000 1.273 269 I HN 0.129 nan 8.210 nan 0.000 0.448 270 D N 0.791 121.106 120.400 -0.143 0.000 2.271 270 D HA -0.308 4.326 4.640 -0.009 0.000 0.207 270 D C 1.956 178.279 176.300 0.038 0.000 0.983 270 D CA 1.297 55.282 54.000 -0.025 0.000 0.878 270 D CB 0.150 40.915 40.800 -0.058 0.000 0.920 270 D HN 0.320 nan 8.370 nan 0.000 0.479 271 Q N -0.306 119.534 119.800 0.067 0.000 2.077 271 Q HA -0.180 4.155 4.340 -0.009 0.000 0.206 271 Q C 1.957 178.029 176.000 0.121 0.000 0.989 271 Q CA 1.781 57.659 55.803 0.125 0.000 0.853 271 Q CB -0.862 27.964 28.738 0.147 0.000 0.907 271 Q HN 0.648 nan 8.270 nan 0.000 0.418 272 W N 0.668 121.959 121.300 -0.014 0.000 2.374 272 W HA -0.148 4.507 4.660 -0.008 0.000 0.288 272 W C 1.099 177.585 176.519 -0.054 0.000 1.218 272 W CA 1.521 58.851 57.345 -0.024 0.000 1.245 272 W CB -0.245 29.251 29.460 0.060 0.000 1.126 272 W HN 0.301 nan 8.180 nan 0.000 0.545 273 N N 0.722 119.389 118.700 -0.055 0.000 2.244 273 N HA -0.152 4.582 4.740 -0.009 0.000 0.183 273 N C 1.492 176.805 175.510 -0.330 0.000 1.016 273 N CA 1.206 54.112 53.050 -0.240 0.000 0.866 273 N CB -0.314 38.129 38.487 -0.074 0.000 0.980 273 N HN 0.298 nan 8.380 nan 0.000 0.430 274 K N 0.593 120.887 120.400 -0.176 0.000 2.365 274 K HA 0.071 4.386 4.320 -0.009 0.000 0.197 274 K C 1.904 178.465 176.600 -0.066 0.000 1.042 274 K CA 0.178 56.412 56.287 -0.087 0.000 0.987 274 K CB 0.383 32.912 32.500 0.048 0.000 0.779 274 K HN -0.038 nan 8.250 nan 0.000 0.484 275 V N 2.200 121.917 119.914 -0.328 0.000 2.302 275 V HA -0.192 3.922 4.120 -0.009 0.000 0.243 275 V C 2.194 177.974 176.094 -0.523 0.000 1.036 275 V CA 1.564 63.523 62.300 -0.568 0.000 1.020 275 V CB -0.331 31.065 31.823 -0.712 0.000 0.657 275 V HN 0.325 nan 8.190 nan 0.000 0.453 276 I N -1.481 118.624 120.570 -0.774 0.000 2.394 276 I HA -0.162 4.002 4.170 -0.009 0.000 0.251 276 I C 2.252 178.040 176.117 -0.548 0.000 1.136 276 I CA 1.733 62.627 61.300 -0.677 0.000 1.425 276 I CB -0.661 36.879 38.000 -0.767 0.000 1.079 276 I HN 0.288 nan 8.210 nan 0.000 0.425 277 E N 0.858 120.676 120.200 -0.637 0.000 2.171 277 E HA -0.256 4.089 4.350 -0.009 0.000 0.197 277 E C 2.178 178.624 176.600 -0.256 0.000 0.997 277 E CA 1.756 57.831 56.400 -0.543 0.000 0.810 277 E CB 0.062 29.523 29.700 -0.399 0.000 0.738 277 E HN 0.694 nan 8.360 nan 0.000 0.467 278 Q N -1.111 118.572 119.800 -0.194 0.000 2.442 278 Q HA 0.132 4.467 4.340 -0.009 0.000 0.228 278 Q C 2.053 177.967 176.000 -0.144 0.000 0.902 278 Q CA 0.174 55.891 55.803 -0.143 0.000 0.933 278 Q CB 0.504 29.193 28.738 -0.082 0.000 1.071 278 Q HN 0.246 nan 8.270 nan 0.000 0.562 279 L N -0.289 120.865 121.223 -0.115 0.000 2.416 279 L HA 0.249 4.584 4.340 -0.009 0.000 0.216 279 L C 0.782 177.616 176.870 -0.060 0.000 1.098 279 L CA 0.450 55.245 54.840 -0.076 0.000 0.840 279 L CB 0.108 42.166 42.059 -0.003 0.000 0.981 279 L HN 0.273 nan 8.230 nan 0.000 0.462 280 G N 0.001 108.745 108.800 -0.092 0.000 2.619 280 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.686 280 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.686 280 G C -0.370 174.493 174.900 -0.061 0.000 1.256 280 G CA -0.833 44.249 45.100 -0.029 0.000 0.826 280 G HN -0.089 nan 8.290 nan 0.000 0.619 281 T N 3.839 118.407 114.554 0.024 0.000 2.901 281 T HA 0.515 4.859 4.350 -0.009 0.000 0.301 281 T C -1.293 173.425 174.700 0.029 0.000 1.012 281 T CA 0.124 62.248 62.100 0.041 0.000 1.135 281 T CB 1.096 70.034 68.868 0.116 0.000 0.936 281 T HN 0.663 nan 8.240 nan 0.000 0.539 282 P HA 0.210 nan 4.420 nan 0.000 0.272 282 P C -0.156 177.198 177.300 0.091 0.000 1.230 282 P CA -0.642 62.455 63.100 -0.005 0.000 0.788 282 P CB 0.387 31.984 31.700 -0.172 0.000 0.949 283 C N 3.017 122.365 119.300 0.080 0.000 2.634 283 C HA 0.023 4.478 4.460 -0.009 0.000 0.417 283 C C -0.524 174.565 174.990 0.164 0.000 1.334 283 C CA -0.428 58.654 59.018 0.107 0.000 1.829 283 C CB -0.990 26.805 27.740 0.092 0.000 2.665 283 C HN 0.557 nan 8.230 nan 0.000 0.614 284 P HA -0.138 nan 4.420 nan 0.000 0.220 284 P C 1.319 178.695 177.300 0.126 0.000 1.144 284 P CA 1.129 64.302 63.100 0.122 0.000 0.800 284 P CB 0.116 31.861 31.700 0.076 0.000 0.772 285 E N -1.016 119.261 120.200 0.130 0.000 2.153 285 E HA -0.192 4.153 4.350 -0.009 0.000 0.194 285 E C 1.652 178.333 176.600 0.135 0.000 0.988 285 E CA 0.906 57.371 56.400 0.109 0.000 0.811 285 E CB -1.058 28.703 29.700 0.102 0.000 0.746 285 E HN 0.209 nan 8.360 nan 0.000 0.466 286 F N 0.387 120.359 119.950 0.037 0.000 2.146 286 F HA -0.055 4.467 4.527 -0.008 0.000 0.298 286 F C 1.868 177.676 175.800 0.013 0.000 1.096 286 F CA 1.456 59.477 58.000 0.035 0.000 1.275 286 F CB -0.148 38.891 39.000 0.065 0.000 1.008 286 F HN 0.014 nan 8.300 nan 0.000 0.480 287 M N 0.323 119.931 119.600 0.014 0.000 2.632 287 M HA -0.110 4.364 4.480 -0.009 0.000 0.256 287 M C 1.473 177.688 176.300 -0.142 0.000 1.080 287 M CA 0.753 55.982 55.300 -0.118 0.000 1.084 287 M CB -0.263 32.365 32.600 0.046 0.000 1.439 287 M HN -0.016 nan 8.290 nan 0.000 0.509 288 K N 1.005 121.344 120.400 -0.101 0.000 2.365 288 K HA -0.047 4.267 4.320 -0.009 0.000 0.199 288 K C 1.207 177.738 176.600 -0.116 0.000 1.045 288 K CA 0.895 57.135 56.287 -0.079 0.000 0.962 288 K CB -0.133 32.345 32.500 -0.037 0.000 0.759 288 K HN 0.498 nan 8.250 nan 0.000 0.469 289 K N 0.548 120.833 120.400 -0.192 0.000 2.374 289 K HA 0.200 4.514 4.320 -0.009 0.000 0.196 289 K C 0.604 177.080 176.600 -0.208 0.000 1.023 289 K CA -0.085 56.090 56.287 -0.187 0.000 1.103 289 K CB 0.368 32.741 32.500 -0.211 0.000 0.848 289 K HN 0.012 nan 8.250 nan 0.000 0.528 290 L N 2.267 123.350 121.223 -0.232 0.000 2.395 290 L HA 0.096 4.431 4.340 -0.009 0.000 0.269 290 L C 0.626 177.421 176.870 -0.127 0.000 1.133 290 L CA -0.389 54.328 54.840 -0.205 0.000 0.812 290 L CB 0.657 42.580 42.059 -0.227 0.000 1.125 290 L HN 0.105 nan 8.230 nan 0.000 0.452 291 Q N 3.766 123.503 119.800 -0.106 0.000 2.469 291 Q HA -0.064 4.271 4.340 -0.009 0.000 0.279 291 Q C -1.349 174.616 176.000 -0.058 0.000 1.097 291 Q CA -0.903 54.857 55.803 -0.073 0.000 0.951 291 Q CB 0.139 28.838 28.738 -0.065 0.000 1.297 291 Q HN 0.408 nan 8.270 nan 0.000 0.465 292 P HA -0.235 nan 4.420 nan 0.000 0.215 292 P C 0.975 178.265 177.300 -0.017 0.000 1.157 292 P CA 2.050 65.132 63.100 -0.028 0.000 0.874 292 P CB -0.092 31.594 31.700 -0.023 0.000 0.790 293 T N -2.916 111.628 114.554 -0.016 0.000 3.043 293 T HA 0.037 4.381 4.350 -0.009 0.000 0.263 293 T C 1.940 176.653 174.700 0.022 0.000 1.094 293 T CA 0.500 62.601 62.100 0.002 0.000 1.127 293 T CB -1.184 67.678 68.868 -0.010 0.000 0.905 293 T HN -0.105 nan 8.240 nan 0.000 0.490 294 V N 1.435 121.345 119.914 -0.008 0.000 2.591 294 V HA -0.002 4.113 4.120 -0.009 0.000 0.249 294 V C 2.832 178.935 176.094 0.016 0.000 1.053 294 V CA 1.505 63.807 62.300 0.002 0.000 1.068 294 V CB -0.744 31.035 31.823 -0.073 0.000 0.689 294 V HN 0.414 nan 8.190 nan 0.000 0.462 295 R N 1.120 121.607 120.500 -0.022 0.000 2.070 295 R HA -0.203 4.132 4.340 -0.009 0.000 0.233 295 R C 2.269 178.569 176.300 0.000 0.000 1.137 295 R CA 2.216 58.295 56.100 -0.035 0.000 0.945 295 R CB -0.421 29.853 30.300 -0.044 0.000 0.845 295 R HN 0.504 nan 8.270 nan 0.000 0.430 296 N N -0.279 118.437 118.700 0.026 0.000 2.309 296 N HA -0.199 4.535 4.740 -0.009 0.000 0.182 296 N C 1.490 177.041 175.510 0.067 0.000 1.018 296 N CA 1.100 54.173 53.050 0.037 0.000 0.876 296 N CB -0.265 38.246 38.487 0.040 0.000 0.972 296 N HN 0.375 nan 8.380 nan 0.000 0.434 297 Y N 0.679 120.977 120.300 -0.003 0.000 2.089 297 Y HA -0.143 4.401 4.550 -0.009 0.000 0.282 297 Y C 2.060 177.987 175.900 0.045 0.000 1.139 297 Y CA 1.728 59.838 58.100 0.016 0.000 1.123 297 Y CB -0.702 37.756 38.460 -0.003 0.000 0.980 297 Y HN -0.070 nan 8.280 nan 0.000 0.493 298 V N 1.225 120.948 119.914 -0.319 0.000 2.427 298 V HA -0.253 3.862 4.120 -0.009 0.000 0.248 298 V C 2.367 178.407 176.094 -0.090 0.000 1.051 298 V CA 2.224 64.341 62.300 -0.305 0.000 1.048 298 V CB -0.789 30.930 31.823 -0.174 0.000 0.666 298 V HN 0.553 nan 8.190 nan 0.000 0.456 299 E N -0.007 120.166 120.200 -0.045 0.000 2.358 299 E HA -0.146 4.198 4.350 -0.009 0.000 0.195 299 E C 1.222 177.820 176.600 -0.003 0.000 1.010 299 E CA 0.610 57.014 56.400 0.007 0.000 0.856 299 E CB 0.084 29.791 29.700 0.011 0.000 0.795 299 E HN 0.545 nan 8.360 nan 0.000 0.504 300 N N 0.636 119.316 118.700 -0.034 0.000 2.291 300 N HA 0.108 4.843 4.740 -0.009 0.000 0.244 300 N C -0.668 174.822 175.510 -0.033 0.000 1.216 300 N CA -0.110 52.928 53.050 -0.020 0.000 0.879 300 N CB 0.606 39.093 38.487 -0.000 0.000 1.167 300 N HN 0.050 nan 8.380 nan 0.000 0.515 301 R N 1.091 121.556 120.500 -0.059 0.000 2.615 301 R HA 0.305 4.639 4.340 -0.009 0.000 0.270 301 R C -2.235 174.053 176.300 -0.021 0.000 1.081 301 R CA -1.229 54.856 56.100 -0.024 0.000 1.154 301 R CB -0.113 30.188 30.300 0.001 0.000 1.063 301 R HN -0.057 nan 8.270 nan 0.000 0.519 302 P HA -0.000 nan 4.420 nan 0.000 0.264 302 P C -0.860 176.255 177.300 -0.308 0.000 1.193 302 P CA 0.253 63.234 63.100 -0.199 0.000 0.763 302 P CB 0.387 31.912 31.700 -0.291 0.000 0.810 303 K N 2.999 123.273 120.400 -0.210 0.000 2.451 303 K HA 0.097 4.411 4.320 -0.009 0.000 0.280 303 K C -0.288 176.127 176.600 -0.308 0.000 1.020 303 K CA 0.358 56.560 56.287 -0.141 0.000 1.008 303 K CB 0.020 32.486 32.500 -0.058 0.000 0.917 303 K HN 0.391 nan 8.250 nan 0.000 0.478 304 Y N 0.214 120.490 120.300 -0.041 0.000 2.352 304 Y HA 0.259 4.803 4.550 -0.009 0.000 0.326 304 Y C 0.990 176.861 175.900 -0.047 0.000 1.166 304 Y CA -0.461 57.606 58.100 -0.055 0.000 1.182 304 Y CB 1.608 40.015 38.460 -0.088 0.000 1.216 304 Y HN 0.678 nan 8.280 nan 0.000 0.474 305 A N 1.836 124.713 122.820 0.095 0.000 2.095 305 A HA 0.468 4.782 4.320 -0.009 0.000 0.212 305 A C 1.345 178.952 177.584 0.037 0.000 1.162 305 A CA 0.687 52.751 52.037 0.046 0.000 0.753 305 A CB -0.895 18.117 19.000 0.020 0.000 0.840 305 A HN 1.273 nan 8.150 nan 0.000 0.468 306 G N -1.215 107.612 108.800 0.044 0.000 2.750 306 G HA2 -0.133 3.821 3.960 -0.009 0.000 0.228 306 G HA3 -0.133 3.821 3.960 -0.009 0.000 0.228 306 G C -0.445 174.429 174.900 -0.044 0.000 1.367 306 G CA -0.095 44.992 45.100 -0.021 0.000 0.871 306 G HN 0.794 nan 8.290 nan 0.000 0.560 307 L N 0.565 121.727 121.223 -0.103 0.000 2.342 307 L HA 0.639 4.973 4.340 -0.009 0.000 0.271 307 L C 1.425 178.221 176.870 -0.124 0.000 1.008 307 L CA -0.501 54.271 54.840 -0.114 0.000 0.818 307 L CB 2.046 44.006 42.059 -0.165 0.000 1.296 307 L HN 1.098 nan 8.230 nan 0.000 0.427 308 T N -2.441 112.086 114.554 -0.045 0.000 2.795 308 T HA 0.099 4.443 4.350 -0.009 0.000 0.314 308 T C 0.931 175.628 174.700 -0.005 0.000 1.069 308 T CA 0.144 62.269 62.100 0.043 0.000 1.071 308 T CB 0.386 69.302 68.868 0.080 0.000 0.988 308 T HN 0.344 nan 8.240 nan 0.000 0.543 309 F N 1.269 121.261 119.950 0.071 0.000 2.259 309 F HA 0.151 4.672 4.527 -0.010 0.000 0.298 309 F C -0.511 175.390 175.800 0.169 0.000 1.088 309 F CA 0.335 58.425 58.000 0.149 0.000 1.358 309 F CB -1.451 37.649 39.000 0.166 0.000 1.040 309 F HN 0.469 nan 8.300 nan 0.000 0.505 310 P HA -0.202 nan 4.420 nan 0.000 0.216 310 P C 1.134 178.502 177.300 0.113 0.000 1.153 310 P CA 1.877 65.083 63.100 0.176 0.000 0.858 310 P CB -0.043 31.725 31.700 0.113 0.000 0.789 311 K N -1.534 118.886 120.400 0.034 0.000 2.296 311 K HA 0.003 4.317 4.320 -0.009 0.000 0.200 311 K C 1.731 178.247 176.600 -0.140 0.000 1.048 311 K CA 0.525 56.789 56.287 -0.039 0.000 0.966 311 K CB -0.428 32.041 32.500 -0.052 0.000 0.754 311 K HN 0.052 nan 8.250 nan 0.000 0.466 312 L N -0.328 120.758 121.223 -0.228 0.000 2.341 312 L HA 0.091 4.425 4.340 -0.009 0.000 0.214 312 L C -0.199 176.183 176.870 -0.813 0.000 1.115 312 L CA 1.317 55.816 54.840 -0.568 0.000 0.820 312 L CB 0.360 41.959 42.059 -0.767 0.000 0.944 312 L HN -0.063 nan 8.230 nan 0.000 0.452 313 F N -0.263 119.668 119.950 -0.032 0.000 2.872 313 F HA 0.397 4.919 4.527 -0.008 0.000 0.365 313 F C -2.293 173.586 175.800 0.131 0.000 1.296 313 F CA -2.261 55.748 58.000 0.015 0.000 1.199 313 F CB 0.298 39.374 39.000 0.127 0.000 1.687 313 F HN -0.145 nan 8.300 nan 0.000 0.604 314 P HA 0.087 nan 4.420 nan 0.000 0.272 314 P C 0.647 178.111 177.300 0.274 0.000 1.240 314 P CA -0.021 63.174 63.100 0.159 0.000 0.791 314 P CB 1.067 32.797 31.700 0.050 0.000 0.978 315 D N 0.111 120.664 120.400 0.255 0.000 2.158 315 D HA -0.161 4.473 4.640 -0.009 0.000 0.197 315 D C 1.745 178.191 176.300 0.243 0.000 0.995 315 D CA 1.904 56.082 54.000 0.298 0.000 0.846 315 D CB -0.644 40.253 40.800 0.162 0.000 0.941 315 D HN 0.428 nan 8.370 nan 0.000 0.456 316 S N -0.011 115.766 115.700 0.128 0.000 2.537 316 S HA -0.078 4.386 4.470 -0.009 0.000 0.240 316 S C 1.905 176.518 174.600 0.022 0.000 0.981 316 S CA 0.398 58.640 58.200 0.070 0.000 0.948 316 S CB -0.429 62.792 63.200 0.035 0.000 0.759 316 S HN 0.287 nan 8.310 nan 0.000 0.531 317 L N -0.763 120.433 121.223 -0.045 0.000 2.567 317 L HA 0.417 4.751 4.340 -0.009 0.000 0.225 317 L C -0.307 176.348 176.870 -0.358 0.000 1.119 317 L CA 0.001 54.694 54.840 -0.246 0.000 0.871 317 L CB -0.067 41.741 42.059 -0.417 0.000 1.036 317 L HN 0.252 nan 8.230 nan 0.000 0.459 318 F N -0.329 119.654 119.950 0.056 0.000 2.546 318 F HA 0.474 5.006 4.527 0.010 0.000 0.320 318 F C -2.028 173.822 175.800 0.084 0.000 1.076 318 F CA -3.026 55.016 58.000 0.069 0.000 0.928 318 F CB 0.469 39.541 39.000 0.121 0.000 1.189 318 F HN -0.311 nan 8.300 nan 0.000 0.465 319 P HA 0.241 nan 4.420 nan 0.000 0.262 319 P C -0.901 176.535 177.300 0.227 0.000 1.182 319 P CA 0.201 63.438 63.100 0.228 0.000 0.761 319 P CB 0.485 32.334 31.700 0.248 0.000 0.795 320 A N 2.445 125.361 122.820 0.159 0.000 2.486 320 A HA 0.775 5.090 4.320 -0.009 0.000 0.277 320 A C 0.121 177.762 177.584 0.095 0.000 1.282 320 A CA -0.027 52.086 52.037 0.126 0.000 0.784 320 A CB 0.753 19.820 19.000 0.112 0.000 1.350 320 A HN 0.504 nan 8.150 nan 0.000 0.454 321 D N -1.676 118.767 120.400 0.072 0.000 2.894 321 D HA -0.167 4.467 4.640 -0.009 0.000 0.222 321 D C 0.775 177.106 176.300 0.053 0.000 1.172 321 D CA 2.059 56.093 54.000 0.057 0.000 1.979 321 D CB -1.913 38.920 40.800 0.055 0.000 1.320 321 D HN 1.133 nan 8.370 nan 0.000 0.570 322 S N 0.944 116.686 115.700 0.070 0.000 2.601 322 S HA 0.411 4.875 4.470 -0.009 0.000 0.271 322 S C 1.146 175.783 174.600 0.062 0.000 1.305 322 S CA -0.344 57.899 58.200 0.071 0.000 1.022 322 S CB 2.232 65.492 63.200 0.101 0.000 0.940 322 S HN 0.197 nan 8.310 nan 0.000 0.525 323 E N 0.341 120.572 120.200 0.051 0.000 2.110 323 E HA -0.231 4.114 4.350 -0.009 0.000 0.193 323 E C 1.733 178.350 176.600 0.028 0.000 0.988 323 E CA 1.599 58.016 56.400 0.027 0.000 0.804 323 E CB -0.353 29.360 29.700 0.020 0.000 0.745 323 E HN 0.956 nan 8.360 nan 0.000 0.458 324 H N 1.273 120.331 119.070 -0.020 0.000 2.352 324 H HA -0.108 4.425 4.556 -0.038 0.000 0.299 324 H C 1.862 177.167 175.328 -0.037 0.000 1.097 324 H CA 2.051 58.081 56.048 -0.031 0.000 1.311 324 H CB 0.097 29.849 29.762 -0.016 0.000 1.377 324 H HN 0.001 nan 8.280 nan 0.000 0.504 325 N N 0.318 119.043 118.700 0.042 0.000 2.188 325 N HA -0.099 4.635 4.740 -0.009 0.000 0.184 325 N C 1.672 177.127 175.510 -0.091 0.000 1.018 325 N CA 1.106 54.165 53.050 0.014 0.000 0.858 325 N CB -0.108 38.473 38.487 0.156 0.000 0.989 325 N HN 0.457 nan 8.380 nan 0.000 0.426 326 K N 0.382 120.740 120.400 -0.071 0.000 2.026 326 K HA -0.099 4.215 4.320 -0.009 0.000 0.208 326 K C 1.879 178.374 176.600 -0.176 0.000 1.048 326 K CA 0.667 56.893 56.287 -0.102 0.000 0.929 326 K CB -0.367 32.102 32.500 -0.052 0.000 0.713 326 K HN 0.044 nan 8.250 nan 0.000 0.439 327 L N 2.048 123.160 121.223 -0.185 0.000 2.013 327 L HA -0.221 4.114 4.340 -0.009 0.000 0.212 327 L C 1.941 178.639 176.870 -0.287 0.000 1.073 327 L CA 1.908 56.623 54.840 -0.207 0.000 0.753 327 L CB -0.285 41.658 42.059 -0.192 0.000 0.890 327 L HN 0.002 nan 8.230 nan 0.000 0.432 328 K N -0.288 119.848 120.400 -0.439 0.000 2.057 328 K HA 0.019 4.333 4.320 -0.009 0.000 0.206 328 K C 2.117 178.378 176.600 -0.564 0.000 1.050 328 K CA 1.306 57.244 56.287 -0.582 0.000 0.935 328 K CB -0.712 31.112 32.500 -1.127 0.000 0.715 328 K HN 0.484 nan 8.250 nan 0.000 0.439 329 A N 0.848 123.337 122.820 -0.552 0.000 1.933 329 A HA -0.164 4.151 4.320 -0.009 0.000 0.218 329 A C 2.423 179.617 177.584 -0.649 0.000 1.175 329 A CA 2.230 53.736 52.037 -0.884 0.000 0.628 329 A CB -0.629 17.877 19.000 -0.825 0.000 0.814 329 A HN 0.325 nan 8.150 nan 0.000 0.444 330 S N -0.751 114.723 115.700 -0.378 0.000 2.355 330 S HA -0.218 4.247 4.470 -0.009 0.000 0.222 330 S C 2.164 176.644 174.600 -0.200 0.000 1.031 330 S CA 1.650 59.708 58.200 -0.238 0.000 0.993 330 S CB -0.387 62.719 63.200 -0.156 0.000 0.859 330 S HN 0.676 nan 8.310 nan 0.000 0.453 331 Q N 0.474 120.167 119.800 -0.178 0.000 2.084 331 Q HA -0.056 4.278 4.340 -0.009 0.000 0.202 331 Q C 2.551 178.413 176.000 -0.229 0.000 0.978 331 Q CA 1.511 57.279 55.803 -0.057 0.000 0.844 331 Q CB -0.436 28.352 28.738 0.083 0.000 0.898 331 Q HN 0.694 nan 8.270 nan 0.000 0.426 332 A N 1.184 123.662 122.820 -0.570 0.000 1.858 332 A HA -0.233 4.082 4.320 -0.009 0.000 0.216 332 A C 2.054 179.361 177.584 -0.462 0.000 1.190 332 A CA 1.681 53.213 52.037 -0.842 0.000 0.617 332 A CB -0.493 18.116 19.000 -0.651 0.000 0.827 332 A HN 0.180 nan 8.150 nan 0.000 0.443 333 R N -0.499 119.808 120.500 -0.322 0.000 2.081 333 R HA -0.159 4.176 4.340 -0.009 0.000 0.235 333 R C 1.955 178.128 176.300 -0.211 0.000 1.131 333 R CA 1.735 57.738 56.100 -0.161 0.000 0.960 333 R CB -0.411 29.868 30.300 -0.034 0.000 0.856 333 R HN 0.690 nan 8.270 nan 0.000 0.436 334 D N -0.331 119.959 120.400 -0.185 0.000 2.103 334 D HA -0.217 4.418 4.640 -0.009 0.000 0.190 334 D C 1.745 177.889 176.300 -0.259 0.000 0.997 334 D CA 1.289 55.200 54.000 -0.147 0.000 0.833 334 D CB -0.067 40.750 40.800 0.027 0.000 0.961 334 D HN 0.121 nan 8.370 nan 0.000 0.447 335 L N 0.174 121.159 121.223 -0.396 0.000 2.042 335 L HA -0.091 4.243 4.340 -0.009 0.000 0.210 335 L C 2.142 178.770 176.870 -0.402 0.000 1.076 335 L CA 1.478 55.936 54.840 -0.637 0.000 0.749 335 L CB -0.546 41.062 42.059 -0.751 0.000 0.893 335 L HN 0.247 nan 8.230 nan 0.000 0.432 336 L N -0.781 120.221 121.223 -0.368 0.000 2.083 336 L HA -0.204 4.131 4.340 -0.009 0.000 0.209 336 L C 2.624 179.286 176.870 -0.347 0.000 1.083 336 L CA 1.509 56.182 54.840 -0.277 0.000 0.752 336 L CB -0.578 41.312 42.059 -0.282 0.000 0.899 336 L HN 0.552 nan 8.230 nan 0.000 0.433 337 S N -0.941 114.286 115.700 -0.787 0.000 2.515 337 S HA -0.120 4.345 4.470 -0.009 0.000 0.231 337 S C 1.699 175.978 174.600 -0.535 0.000 0.987 337 S CA 0.631 57.989 58.200 -1.404 0.000 0.936 337 S CB -0.138 62.230 63.200 -1.388 0.000 0.766 337 S HN 0.427 nan 8.310 nan 0.000 0.528 338 K N -0.120 120.092 120.400 -0.313 0.000 2.354 338 K HA 0.353 4.668 4.320 -0.009 0.000 0.194 338 K C 1.676 178.243 176.600 -0.054 0.000 1.045 338 K CA 0.306 56.509 56.287 -0.140 0.000 1.026 338 K CB 0.021 32.453 32.500 -0.112 0.000 0.866 338 K HN 0.421 nan 8.250 nan 0.000 0.530 339 M N 0.326 119.883 119.600 -0.072 0.000 2.545 339 M HA 0.116 4.591 4.480 -0.009 0.000 0.264 339 M C 0.554 176.884 176.300 0.049 0.000 1.155 339 M CA 0.584 55.884 55.300 0.000 0.000 1.162 339 M CB 0.415 32.983 32.600 -0.055 0.000 1.330 339 M HN -0.049 nan 8.290 nan 0.000 0.479 340 L N 2.105 123.344 121.223 0.027 0.000 2.466 340 L HA 0.282 4.617 4.340 -0.009 0.000 0.248 340 L C -1.001 176.054 176.870 0.310 0.000 1.240 340 L CA -0.511 54.348 54.840 0.031 0.000 1.180 340 L CB -0.110 42.039 42.059 0.151 0.000 1.413 340 L HN -0.071 nan 8.230 nan 0.000 0.406 341 V N 2.318 122.483 119.914 0.418 0.000 2.482 341 V HA 0.239 4.353 4.120 -0.009 0.000 0.295 341 V C 1.123 177.427 176.094 0.350 0.000 1.026 341 V CA -0.422 62.072 62.300 0.323 0.000 0.856 341 V CB 2.280 34.215 31.823 0.185 0.000 1.001 341 V HN 0.470 nan 8.190 nan 0.000 0.424 342 I N 1.349 122.020 120.570 0.169 0.000 2.286 342 I HA -0.089 4.076 4.170 -0.009 0.000 0.248 342 I C 1.061 177.041 176.117 -0.229 0.000 1.115 342 I CA 1.354 62.584 61.300 -0.118 0.000 1.392 342 I CB 0.147 37.965 38.000 -0.303 0.000 1.065 342 I HN 0.646 nan 8.210 nan 0.000 0.418 343 D N 1.201 121.499 120.400 -0.170 0.000 2.365 343 D HA 0.101 4.735 4.640 -0.009 0.000 0.237 343 D C -1.672 174.697 176.300 0.115 0.000 1.190 343 D CA -2.357 51.624 54.000 -0.031 0.000 0.867 343 D CB 1.423 42.227 40.800 0.006 0.000 1.050 343 D HN -0.073 nan 8.370 nan 0.000 0.491 344 P HA -0.118 nan 4.420 nan 0.000 0.218 344 P C 0.789 178.171 177.300 0.136 0.000 1.146 344 P CA 0.976 64.171 63.100 0.160 0.000 0.813 344 P CB 0.207 32.006 31.700 0.165 0.000 0.778 345 A N -0.740 122.162 122.820 0.136 0.000 2.206 345 A HA -0.064 4.251 4.320 -0.009 0.000 0.211 345 A C 1.739 179.378 177.584 0.093 0.000 1.158 345 A CA 1.057 53.158 52.037 0.107 0.000 0.761 345 A CB -0.666 18.397 19.000 0.105 0.000 0.801 345 A HN 0.202 nan 8.150 nan 0.000 0.473 346 K N -0.969 119.489 120.400 0.097 0.000 2.402 346 K HA 0.148 4.462 4.320 -0.009 0.000 0.204 346 K C 0.598 177.248 176.600 0.084 0.000 1.056 346 K CA -0.300 56.035 56.287 0.080 0.000 1.069 346 K CB 0.737 33.280 32.500 0.072 0.000 0.888 346 K HN 0.294 nan 8.250 nan 0.000 0.546 347 R N 2.160 122.723 120.500 0.106 0.000 2.308 347 R HA 0.258 4.592 4.340 -0.009 0.000 0.305 347 R C -0.160 176.201 176.300 0.102 0.000 1.053 347 R CA -0.334 55.838 56.100 0.120 0.000 0.957 347 R CB 0.607 31.012 30.300 0.174 0.000 1.022 347 R HN 0.062 nan 8.270 nan 0.000 0.461 348 I N 3.146 123.765 120.570 0.081 0.000 3.003 348 I HA -0.113 4.051 4.170 -0.009 0.000 0.294 348 I C 0.330 176.502 176.117 0.092 0.000 1.237 348 I CA 0.663 62.007 61.300 0.073 0.000 1.417 348 I CB 0.738 38.767 38.000 0.048 0.000 1.340 348 I HN 0.848 nan 8.210 nan 0.000 0.594 349 S N 5.021 120.775 115.700 0.090 0.000 2.693 349 S HA 0.249 4.713 4.470 -0.009 0.000 0.276 349 S C 1.019 175.676 174.600 0.096 0.000 1.192 349 S CA -0.776 57.486 58.200 0.103 0.000 0.994 349 S CB 1.677 64.935 63.200 0.095 0.000 1.012 349 S HN 0.513 nan 8.310 nan 0.000 0.550 350 V N 1.226 121.202 119.914 0.104 0.000 2.255 350 V HA -0.190 3.925 4.120 -0.009 0.000 0.247 350 V C 2.245 178.381 176.094 0.071 0.000 1.051 350 V CA 2.439 64.781 62.300 0.069 0.000 1.018 350 V CB -1.118 30.734 31.823 0.048 0.000 0.641 350 V HN 0.858 nan 8.190 nan 0.000 0.445 351 D N -0.167 120.282 120.400 0.082 0.000 2.123 351 D HA -0.155 4.479 4.640 -0.009 0.000 0.196 351 D C 1.956 178.308 176.300 0.087 0.000 0.992 351 D CA 1.361 55.412 54.000 0.084 0.000 0.833 351 D CB -0.369 40.479 40.800 0.079 0.000 0.954 351 D HN 0.420 nan 8.370 nan 0.000 0.455 352 D N -0.061 120.390 120.400 0.085 0.000 2.117 352 D HA -0.030 4.604 4.640 -0.009 0.000 0.198 352 D C 1.995 178.369 176.300 0.122 0.000 0.982 352 D CA 1.099 55.153 54.000 0.090 0.000 0.828 352 D CB -0.265 40.584 40.800 0.082 0.000 0.967 352 D HN 0.130 nan 8.370 nan 0.000 0.464 353 A N 0.524 123.411 122.820 0.111 0.000 1.972 353 A HA -0.101 4.214 4.320 -0.009 0.000 0.219 353 A C 2.284 179.974 177.584 0.178 0.000 1.169 353 A CA 0.797 52.906 52.037 0.121 0.000 0.635 353 A CB -0.677 18.364 19.000 0.067 0.000 0.810 353 A HN 0.223 nan 8.150 nan 0.000 0.446 354 L N -0.900 120.418 121.223 0.158 0.000 2.376 354 L HA -0.096 4.239 4.340 -0.009 0.000 0.219 354 L C 2.106 179.107 176.870 0.218 0.000 1.133 354 L CA 0.618 55.585 54.840 0.211 0.000 0.816 354 L CB -0.086 42.082 42.059 0.182 0.000 0.933 354 L HN 0.345 nan 8.230 nan 0.000 0.449 355 Q N -1.750 118.140 119.800 0.149 0.000 2.282 355 Q HA 0.079 4.414 4.340 -0.009 0.000 0.206 355 Q C 0.462 176.518 176.000 0.094 0.000 0.878 355 Q CA 0.087 55.936 55.803 0.077 0.000 0.944 355 Q CB 0.063 28.809 28.738 0.013 0.000 1.100 355 Q HN 0.410 nan 8.270 nan 0.000 0.509 356 H N 2.187 121.302 119.070 0.076 0.000 2.972 356 H HA -0.021 4.529 4.556 -0.010 0.000 0.343 356 H C -1.595 173.784 175.328 0.084 0.000 1.054 356 H CA -1.005 55.087 56.048 0.073 0.000 1.412 356 H CB 1.367 31.184 29.762 0.093 0.000 1.385 356 H HN -0.136 nan 8.280 nan 0.000 0.600 357 P HA -0.183 nan 4.420 nan 0.000 0.218 357 P C 1.127 178.475 177.300 0.080 0.000 1.148 357 P CA 1.184 64.208 63.100 -0.127 0.000 0.822 357 P CB -0.177 31.378 31.700 -0.241 0.000 0.784 358 Y N -0.245 120.166 120.300 0.185 0.000 2.274 358 Y HA -0.134 4.403 4.550 -0.023 0.000 0.290 358 Y C 1.892 177.924 175.900 0.219 0.000 1.145 358 Y CA 1.330 59.553 58.100 0.204 0.000 1.203 358 Y CB -0.301 38.315 38.460 0.261 0.000 0.984 358 Y HN -0.145 nan 8.280 nan 0.000 0.533 359 I N -0.309 120.446 120.570 0.307 0.000 3.172 359 I HA -0.076 4.089 4.170 -0.009 0.000 0.278 359 I C 1.498 177.791 176.117 0.292 0.000 1.174 359 I CA 0.834 62.334 61.300 0.333 0.000 1.445 359 I CB -1.359 36.878 38.000 0.395 0.000 1.175 359 I HN 0.320 nan 8.210 nan 0.000 0.447 360 N N 2.059 120.873 118.700 0.189 0.000 2.571 360 N HA -0.113 4.622 4.740 -0.009 0.000 0.189 360 N C 1.406 176.943 175.510 0.045 0.000 1.154 360 N CA 0.913 54.055 53.050 0.153 0.000 0.907 360 N CB -0.834 37.691 38.487 0.064 0.000 0.977 360 N HN 0.305 nan 8.380 nan 0.000 0.449 361 V N -4.462 115.386 119.914 -0.110 0.000 2.970 361 V HA 0.082 4.197 4.120 -0.009 0.000 0.260 361 V C 1.062 176.907 176.094 -0.415 0.000 1.100 361 V CA 0.618 62.725 62.300 -0.321 0.000 1.122 361 V CB -1.066 30.431 31.823 -0.544 0.000 0.721 361 V HN 0.346 nan 8.190 nan 0.000 0.483 362 W N -1.602 119.576 121.300 -0.203 0.000 3.278 362 W HA 0.411 5.071 4.660 0.000 0.000 0.308 362 W C 1.210 177.465 176.519 -0.439 0.000 1.253 362 W CA -0.866 56.203 57.345 -0.461 0.000 1.759 362 W CB -0.197 28.696 29.460 -0.945 0.000 1.093 362 W HN 0.240 nan 8.180 nan 0.000 0.648 382 E N 0.413 120.674 120.200 0.101 0.000 2.347 382 E HA 0.588 4.932 4.350 -0.009 0.000 0.285 382 E C -1.587 175.066 176.600 0.089 0.000 0.925 382 E CA -0.605 55.866 56.400 0.119 0.000 0.779 382 E CB 2.141 31.895 29.700 0.091 0.000 1.233 382 E HN 0.498 nan 8.360 nan 0.000 0.414 383 R N 2.683 123.253 120.500 0.117 0.000 2.725 383 R HA 0.143 4.478 4.340 -0.009 0.000 0.254 383 R C -1.274 175.041 176.300 0.026 0.000 1.076 383 R CA -0.626 55.478 56.100 0.007 0.000 0.940 383 R CB 1.694 31.942 30.300 -0.088 0.000 1.260 383 R HN 0.584 nan 8.270 nan 0.000 0.466 384 E N 2.234 122.398 120.200 -0.061 0.000 2.383 384 E HA 0.165 4.509 4.350 -0.009 0.000 0.264 384 E C -0.608 175.789 176.600 -0.340 0.000 1.050 384 E CA 0.019 56.416 56.400 -0.004 0.000 0.896 384 E CB 0.808 30.514 29.700 0.009 0.000 0.982 384 E HN 0.332 nan 8.360 nan 0.000 0.424 385 H N -0.172 118.823 119.070 -0.125 0.000 2.980 385 H HA 0.165 4.716 4.556 -0.009 0.000 0.367 385 H C -0.165 175.045 175.328 -0.197 0.000 1.206 385 H CA -0.550 55.182 56.048 -0.527 0.000 1.126 385 H CB 1.944 30.732 29.762 -1.624 0.000 1.838 385 H HN 0.601 nan 8.280 nan 0.000 0.552 386 T N -0.746 113.785 114.554 -0.038 0.000 2.788 386 T HA 0.123 4.468 4.350 -0.009 0.000 0.287 386 T C 1.826 176.642 174.700 0.193 0.000 1.007 386 T CA -0.709 61.440 62.100 0.083 0.000 1.005 386 T CB 0.569 69.455 68.868 0.030 0.000 1.012 386 T HN 0.346 nan 8.240 nan 0.000 0.530 387 I N 0.685 121.407 120.570 0.253 0.000 2.163 387 I HA -0.139 4.025 4.170 -0.009 0.000 0.243 387 I C 2.640 178.876 176.117 0.197 0.000 1.085 387 I CA 1.570 63.060 61.300 0.316 0.000 1.347 387 I CB -1.561 36.586 38.000 0.245 0.000 1.044 387 I HN 0.837 nan 8.210 nan 0.000 0.408 388 E N 0.489 120.741 120.200 0.087 0.000 2.033 388 E HA -0.256 4.088 4.350 -0.009 0.000 0.199 388 E C 2.064 178.636 176.600 -0.045 0.000 1.011 388 E CA 1.386 57.790 56.400 0.006 0.000 0.815 388 E CB -0.038 29.657 29.700 -0.007 0.000 0.755 388 E HN 0.371 nan 8.360 nan 0.000 0.451 389 E N -0.428 119.721 120.200 -0.084 0.000 2.204 389 E HA -0.162 4.182 4.350 -0.009 0.000 0.195 389 E C 1.631 178.029 176.600 -0.337 0.000 0.990 389 E CA 0.705 56.971 56.400 -0.225 0.000 0.821 389 E CB -0.208 29.357 29.700 -0.226 0.000 0.750 389 E HN 0.426 nan 8.360 nan 0.000 0.477 390 W N 1.155 122.369 121.300 -0.144 0.000 2.408 390 W HA -0.061 4.594 4.660 -0.009 0.000 0.311 390 W C 2.546 178.980 176.519 -0.143 0.000 1.190 390 W CA 0.648 57.902 57.345 -0.151 0.000 1.321 390 W CB -0.090 29.372 29.460 0.004 0.000 1.143 390 W HN -0.012 nan 8.180 nan 0.000 0.501 391 K N 0.964 121.392 120.400 0.047 0.000 2.113 391 K HA -0.291 4.024 4.320 -0.009 0.000 0.208 391 K C 1.833 178.359 176.600 -0.125 0.000 1.047 391 K CA 2.044 58.157 56.287 -0.290 0.000 0.928 391 K CB -0.207 31.926 32.500 -0.612 0.000 0.716 391 K HN 0.185 nan 8.250 nan 0.000 0.446 392 E N 0.235 120.376 120.200 -0.098 0.000 2.122 392 E HA -0.089 4.256 4.350 -0.009 0.000 0.190 392 E C 2.086 178.659 176.600 -0.046 0.000 0.977 392 E CA 0.348 56.707 56.400 -0.067 0.000 0.820 392 E CB 0.055 29.704 29.700 -0.085 0.000 0.770 392 E HN 0.266 nan 8.360 nan 0.000 0.462 393 L N 0.634 121.793 121.223 -0.107 0.000 2.017 393 L HA -0.185 4.150 4.340 -0.009 0.000 0.208 393 L C 2.484 179.409 176.870 0.091 0.000 1.073 393 L CA 1.079 55.849 54.840 -0.117 0.000 0.745 393 L CB -0.317 41.478 42.059 -0.440 0.000 0.894 393 L HN 0.273 nan 8.230 nan 0.000 0.432 394 I N -1.430 119.244 120.570 0.173 0.000 2.127 394 I HA -0.384 3.781 4.170 -0.009 0.000 0.241 394 I C 2.532 178.677 176.117 0.048 0.000 1.075 394 I CA 1.539 63.002 61.300 0.271 0.000 1.334 394 I CB -0.432 37.783 38.000 0.358 0.000 1.040 394 I HN 0.199 nan 8.210 nan 0.000 0.405 395 Y N 2.029 122.139 120.300 -0.318 0.000 2.139 395 Y HA -0.328 4.217 4.550 -0.009 0.000 0.282 395 Y C 2.399 178.106 175.900 -0.322 0.000 1.179 395 Y CA 1.761 59.453 58.100 -0.678 0.000 1.161 395 Y CB -0.318 37.683 38.460 -0.765 0.000 0.970 395 Y HN 0.052 nan 8.280 nan 0.000 0.511 396 K N -0.483 119.781 120.400 -0.227 0.000 2.155 396 K HA -0.133 4.181 4.320 -0.009 0.000 0.203 396 K C 1.949 178.455 176.600 -0.157 0.000 1.052 396 K CA 1.135 57.288 56.287 -0.224 0.000 0.948 396 K CB -0.051 32.399 32.500 -0.084 0.000 0.728 396 K HN 0.263 nan 8.250 nan 0.000 0.448 397 E N 0.690 120.854 120.200 -0.059 0.000 2.077 397 E HA -0.139 4.206 4.350 -0.009 0.000 0.193 397 E C 2.143 178.699 176.600 -0.073 0.000 0.989 397 E CA 0.925 57.309 56.400 -0.027 0.000 0.800 397 E CB -0.254 29.468 29.700 0.037 0.000 0.746 397 E HN 0.036 nan 8.360 nan 0.000 0.452 398 V N 1.286 121.133 119.914 -0.112 0.000 2.407 398 V HA -0.233 3.881 4.120 -0.009 0.000 0.248 398 V C 2.253 178.275 176.094 -0.121 0.000 1.055 398 V CA 1.369 63.619 62.300 -0.083 0.000 1.049 398 V CB -0.344 31.442 31.823 -0.061 0.000 0.662 398 V HN 0.270 nan 8.190 nan 0.000 0.455 399 M N -0.621 118.816 119.600 -0.272 0.000 2.506 399 M HA 0.097 4.572 4.480 -0.009 0.000 0.260 399 M C 1.135 177.358 176.300 -0.128 0.000 1.104 399 M CA 0.545 55.702 55.300 -0.239 0.000 1.112 399 M CB -1.102 31.239 32.600 -0.432 0.000 1.401 399 M HN 0.394 nan 8.290 nan 0.000 0.473 505 ? N 0.000 9999.010 9999.000 0.025 0.000 0.000 505 ? HA 0.000 9998.990 9999.000 -0.009 0.000 0.000 505 ? CA 0.000 9999.020 9999.000 0.033 0.000 0.000 505 ? CB 0.000 9999.040 9999.000 0.063 0.000 0.000 505 ? HN 0.000 nan 9999.000 nan 0.000 0.000