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 3i25_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.665 176.600 0.109 0.000 1.382 1 E CA 0.000 56.452 56.400 0.086 0.000 0.976 1 E CB 0.000 29.750 29.700 0.083 0.000 0.812 2 M N 0.682 120.339 119.600 0.095 0.000 2.414 2 M HA 0.208 4.687 4.480 -0.002 0.000 0.251 2 M C 0.202 176.547 176.300 0.075 0.000 1.116 2 M CA 0.197 55.560 55.300 0.104 0.000 1.056 2 M CB 1.051 33.721 32.600 0.116 0.000 1.388 2 M HN -0.180 nan 8.290 nan 0.000 0.487 3 V N 2.094 122.039 119.914 0.052 0.000 2.763 3 V HA -0.088 4.030 4.120 -0.002 0.000 0.306 3 V C 0.294 176.389 176.094 0.002 0.000 1.059 3 V CA 0.782 63.097 62.300 0.025 0.000 1.138 3 V CB 0.520 32.347 31.823 0.007 0.000 0.940 3 V HN 0.556 nan 8.190 nan 0.000 0.489 4 D N 2.039 122.435 120.400 -0.007 0.000 2.870 4 D HA -0.176 4.463 4.640 -0.002 0.000 0.228 4 D C 0.881 177.146 176.300 -0.058 0.000 1.147 4 D CA 1.037 55.019 54.000 -0.031 0.000 0.757 4 D CB -0.603 40.171 40.800 -0.043 0.000 1.091 4 D HN 0.906 nan 8.370 nan 0.000 0.429 5 N N 0.130 118.813 118.700 -0.028 0.000 2.383 5 N HA 0.025 4.763 4.740 -0.002 0.000 0.192 5 N C 0.070 175.569 175.510 -0.019 0.000 1.141 5 N CA 0.234 53.264 53.050 -0.032 0.000 0.851 5 N CB 0.147 38.670 38.487 0.060 0.000 0.976 5 N HN 0.351 nan 8.380 nan 0.000 0.465 6 L N -0.004 121.199 121.223 -0.033 0.000 2.334 6 L HA 0.598 4.936 4.340 -0.002 0.000 0.273 6 L C 0.295 177.076 176.870 -0.149 0.000 1.013 6 L CA -0.931 53.873 54.840 -0.061 0.000 0.816 6 L CB 1.629 43.702 42.059 0.022 0.000 1.278 6 L HN -0.080 nan 8.230 nan 0.000 0.431 7 R N 0.654 120.897 120.500 -0.428 0.000 2.869 7 R HA 0.887 5.225 4.340 -0.002 0.000 0.263 7 R C -0.685 175.100 176.300 -0.859 0.000 1.066 7 R CA -0.904 54.859 56.100 -0.560 0.000 0.960 7 R CB 2.085 32.070 30.300 -0.525 0.000 1.221 7 R HN 0.837 nan 8.270 nan 0.000 0.474 8 G N 0.440 108.932 108.800 -0.512 0.000 2.338 8 G HA2 0.267 4.225 3.960 -0.002 0.000 0.295 8 G HA3 0.267 4.225 3.960 -0.002 0.000 0.295 8 G C -1.638 173.198 174.900 -0.106 0.000 1.461 8 G CA -0.768 44.161 45.100 -0.284 0.000 0.817 8 G HN 0.133 nan 8.290 nan 0.000 0.556 9 K N 0.444 120.839 120.400 -0.008 0.000 2.098 9 K HA 0.570 4.889 4.320 -0.002 0.000 0.261 9 K C 0.519 177.069 176.600 -0.083 0.000 0.987 9 K CA -0.623 55.647 56.287 -0.028 0.000 0.916 9 K CB 1.601 34.105 32.500 0.007 0.000 1.039 9 K HN 0.504 nan 8.250 nan 0.000 0.455 10 S N 0.548 116.210 115.700 -0.064 0.000 2.555 10 S HA 0.225 4.693 4.470 -0.002 0.000 0.293 10 S C 1.088 175.666 174.600 -0.036 0.000 1.248 10 S CA 1.222 59.389 58.200 -0.055 0.000 1.096 10 S CB -0.812 62.377 63.200 -0.018 0.000 0.881 10 S HN 0.802 nan 8.310 nan 0.000 0.498 11 G N 4.177 112.952 108.800 -0.041 0.000 2.157 11 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.248 11 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.248 11 G C 0.320 175.233 174.900 0.022 0.000 0.979 11 G CA 0.533 45.636 45.100 0.005 0.000 0.650 11 G HN 0.721 nan 8.290 nan 0.000 0.529 12 Q N -0.562 119.250 119.800 0.020 0.000 2.149 12 Q HA 0.485 4.823 4.340 -0.002 0.000 0.221 12 Q C 0.824 176.994 176.000 0.284 0.000 0.807 12 Q CA 0.247 56.124 55.803 0.122 0.000 1.000 12 Q CB 1.784 30.570 28.738 0.082 0.000 1.157 12 Q HN 1.620 nan 8.270 nan 0.000 0.487 13 G N 0.721 109.572 108.800 0.085 0.000 2.627 13 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.680 13 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.680 13 G C -1.519 173.329 174.900 -0.087 0.000 1.341 13 G CA -1.068 44.058 45.100 0.044 0.000 0.835 13 G HN 0.092 nan 8.290 nan 0.000 0.643 14 Y N 1.030 121.296 120.300 -0.057 0.000 2.327 14 Y HA 0.627 5.175 4.550 -0.003 0.000 0.336 14 Y C 0.828 176.665 175.900 -0.105 0.000 1.035 14 Y CA -0.000 58.028 58.100 -0.120 0.000 1.165 14 Y CB 1.189 39.586 38.460 -0.105 0.000 1.181 14 Y HN 0.737 nan 8.280 nan 0.000 0.494 15 Y N 0.354 120.693 120.300 0.065 0.000 2.576 15 Y HA 0.818 5.366 4.550 -0.003 0.000 0.346 15 Y C -1.612 174.315 175.900 0.046 0.000 1.018 15 Y CA -1.840 56.270 58.100 0.016 0.000 1.050 15 Y CB 0.835 39.336 38.460 0.068 0.000 1.280 15 Y HN 0.365 nan 8.280 nan 0.000 0.474 16 V N 1.426 121.487 119.914 0.244 0.000 2.769 16 V HA 0.393 4.511 4.120 -0.002 0.000 0.312 16 V C -0.775 175.447 176.094 0.214 0.000 1.061 16 V CA -0.875 61.522 62.300 0.162 0.000 0.931 16 V CB 1.777 33.627 31.823 0.045 0.000 1.010 16 V HN 0.966 nan 8.190 nan 0.000 0.433 17 E N 5.442 125.766 120.200 0.206 0.000 2.290 17 E HA 0.438 4.786 4.350 -0.002 0.000 0.277 17 E C -0.709 175.944 176.600 0.088 0.000 1.035 17 E CA -0.188 56.316 56.400 0.172 0.000 0.873 17 E CB 0.820 30.650 29.700 0.216 0.000 1.029 17 E HN 0.667 nan 8.360 nan 0.000 0.419 18 M N 2.247 121.879 119.600 0.053 0.000 2.716 18 M HA 0.361 4.840 4.480 -0.002 0.000 0.307 18 M C -0.508 175.804 176.300 0.021 0.000 1.223 18 M CA -0.936 54.366 55.300 0.003 0.000 0.871 18 M CB 2.432 35.004 32.600 -0.048 0.000 1.739 18 M HN 0.533 nan 8.290 nan 0.000 0.475 19 T N -0.383 114.178 114.554 0.010 0.000 2.841 19 T HA 0.764 5.113 4.350 -0.002 0.000 0.283 19 T C -0.640 174.078 174.700 0.030 0.000 1.000 19 T CA -0.832 61.281 62.100 0.022 0.000 0.977 19 T CB 1.293 70.172 68.868 0.019 0.000 0.979 19 T HN 0.622 nan 8.240 nan 0.000 0.446 20 V N -0.532 119.392 119.914 0.017 0.000 2.680 20 V HA 1.003 5.122 4.120 -0.002 0.000 0.309 20 V C 0.506 176.648 176.094 0.081 0.000 1.052 20 V CA 0.131 62.428 62.300 -0.004 0.000 0.908 20 V CB 0.488 32.155 31.823 -0.260 0.000 1.001 20 V HN 1.943 nan 8.190 nan 0.000 0.431 21 G N 3.165 112.046 108.800 0.134 0.000 2.712 21 G HA2 0.126 4.084 3.960 -0.002 0.000 0.683 21 G HA3 0.126 4.084 3.960 -0.002 0.000 0.683 21 G C -0.485 174.490 174.900 0.125 0.000 1.320 21 G CA -0.366 44.849 45.100 0.192 0.000 0.847 21 G HN 1.757 nan 8.290 nan 0.000 0.553 22 S N 2.437 118.209 115.700 0.119 0.000 2.707 22 S HA 0.703 5.172 4.470 -0.002 0.000 0.312 22 S C -2.322 172.318 174.600 0.067 0.000 1.116 22 S CA -0.818 57.429 58.200 0.079 0.000 1.078 22 S CB 2.628 65.870 63.200 0.071 0.000 0.997 22 S HN 0.796 nan 8.310 nan 0.000 0.477 23 P HA 0.252 nan 4.420 nan 0.000 0.275 23 P C -2.792 174.538 177.300 0.049 0.000 1.228 23 P CA -1.647 61.478 63.100 0.041 0.000 0.786 23 P CB -0.578 31.137 31.700 0.025 0.000 0.927 24 P HA -0.004 nan 4.420 nan 0.000 0.260 24 P C -0.460 176.864 177.300 0.040 0.000 1.185 24 P CA 0.727 63.854 63.100 0.045 0.000 0.763 24 P CB 0.255 31.972 31.700 0.029 0.000 0.776 25 Q N 1.690 121.524 119.800 0.056 0.000 2.314 25 Q HA 0.284 4.623 4.340 -0.002 0.000 0.259 25 Q C -0.032 175.986 176.000 0.031 0.000 0.951 25 Q CA -0.429 55.401 55.803 0.045 0.000 0.909 25 Q CB 0.989 29.779 28.738 0.086 0.000 1.236 25 Q HN 0.342 nan 8.270 nan 0.000 0.444 26 T N 4.116 118.681 114.554 0.019 0.000 2.761 26 T HA 0.418 4.766 4.350 -0.002 0.000 0.296 26 T C -0.228 174.483 174.700 0.019 0.000 0.934 26 T CA -0.087 62.026 62.100 0.021 0.000 1.091 26 T CB 0.125 69.006 68.868 0.022 0.000 0.896 26 T HN 0.316 nan 8.240 nan 0.000 0.515 27 L N 3.692 124.932 121.223 0.028 0.000 2.388 27 L HA 0.477 4.815 4.340 -0.002 0.000 0.264 27 L C 0.040 176.938 176.870 0.045 0.000 0.998 27 L CA -1.031 53.825 54.840 0.027 0.000 0.817 27 L CB 2.263 44.338 42.059 0.026 0.000 1.338 27 L HN 0.554 nan 8.230 nan 0.000 0.414 28 N N 2.570 121.276 118.700 0.011 0.000 2.434 28 N HA 0.478 5.217 4.740 -0.002 0.000 0.272 28 N C -1.151 174.413 175.510 0.090 0.000 1.040 28 N CA -0.541 52.507 53.050 -0.004 0.000 0.956 28 N CB 1.316 39.569 38.487 -0.389 0.000 1.108 28 N HN 0.241 nan 8.380 nan 0.000 0.481 29 I N 3.164 123.832 120.570 0.164 0.000 2.418 29 I HA 0.198 4.367 4.170 -0.002 0.000 0.287 29 I C -0.100 176.059 176.117 0.070 0.000 1.008 29 I CA -0.806 60.582 61.300 0.146 0.000 1.104 29 I CB 1.372 39.457 38.000 0.142 0.000 1.264 29 I HN 0.419 nan 8.210 nan 0.000 0.438 30 L N 7.742 128.887 121.223 -0.130 0.000 2.499 30 L HA 0.093 4.431 4.340 -0.002 0.000 0.273 30 L C -0.112 176.626 176.870 -0.221 0.000 1.195 30 L CA 0.469 55.056 54.840 -0.422 0.000 0.882 30 L CB 0.670 42.051 42.059 -1.130 0.000 1.133 30 L HN 0.332 nan 8.230 nan 0.000 0.483 31 V N 5.151 124.965 119.914 -0.166 0.000 2.372 31 V HA 0.229 4.347 4.120 -0.002 0.000 0.261 31 V C -0.358 175.648 176.094 -0.146 0.000 1.055 31 V CA -0.317 61.895 62.300 -0.146 0.000 0.930 31 V CB 0.852 32.603 31.823 -0.120 0.000 1.031 31 V HN 0.767 nan 8.190 nan 0.000 0.479 32 D N 3.176 123.497 120.400 -0.132 0.000 2.469 32 D HA 0.263 4.901 4.640 -0.002 0.000 0.251 32 D C 1.100 177.377 176.300 -0.039 0.000 1.173 32 D CA -0.216 53.741 54.000 -0.072 0.000 0.882 32 D CB 1.820 42.597 40.800 -0.038 0.000 1.129 32 D HN 0.566 nan 8.370 nan 0.000 0.549 33 T N -0.109 114.426 114.554 -0.031 0.000 3.148 33 T HA 0.146 4.494 4.350 -0.002 0.000 0.253 33 T C 1.478 176.315 174.700 0.229 0.000 1.134 33 T CA 0.209 62.344 62.100 0.058 0.000 1.051 33 T CB 0.203 69.000 68.868 -0.117 0.000 0.959 33 T HN 0.301 nan 8.240 nan 0.000 0.525 34 G N 0.954 109.861 108.800 0.180 0.000 3.371 34 G HA2 0.466 4.425 3.960 -0.002 0.000 0.248 34 G HA3 0.466 4.425 3.960 -0.002 0.000 0.248 34 G C 0.201 175.245 174.900 0.240 0.000 1.161 34 G CA 0.065 45.318 45.100 0.254 0.000 0.796 34 G HN 0.784 nan 8.290 nan 0.000 0.539 35 S N -2.183 113.609 115.700 0.153 0.000 2.672 35 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 35 S C -0.070 174.567 174.600 0.062 0.000 1.171 35 S CA -0.254 58.014 58.200 0.112 0.000 0.817 35 S CB 1.618 65.002 63.200 0.307 0.000 1.150 35 S HN -0.044 nan 8.310 nan 0.000 0.478 36 S N 0.141 115.872 115.700 0.051 0.000 2.900 36 S HA 0.382 4.851 4.470 -0.002 0.000 0.253 36 S C -0.572 174.108 174.600 0.134 0.000 1.029 36 S CA -0.441 57.796 58.200 0.062 0.000 1.096 36 S CB -0.357 62.851 63.200 0.013 0.000 1.067 36 S HN 0.673 nan 8.310 nan 0.000 0.610 37 N N 1.341 120.155 118.700 0.190 0.000 2.421 37 N HA 0.449 5.188 4.740 -0.002 0.000 0.285 37 N C -1.242 174.473 175.510 0.343 0.000 1.027 37 N CA -0.407 52.804 53.050 0.269 0.000 0.918 37 N CB 0.988 39.663 38.487 0.313 0.000 1.152 37 N HN 0.276 nan 8.380 nan 0.000 0.485 38 F N 2.215 122.251 119.950 0.144 0.000 2.411 38 F HA 0.652 5.176 4.527 -0.005 0.000 0.355 38 F C -0.273 175.549 175.800 0.037 0.000 1.117 38 F CA -0.564 57.478 58.000 0.070 0.000 1.139 38 F CB 0.374 39.408 39.000 0.057 0.000 1.120 38 F HN 0.465 nan 8.300 nan 0.000 0.493 39 A N 5.546 128.125 122.820 -0.401 0.000 2.549 39 A HA 0.723 5.041 4.320 -0.002 0.000 0.297 39 A C -1.563 175.695 177.584 -0.543 0.000 1.061 39 A CA -0.516 51.182 52.037 -0.564 0.000 0.690 39 A CB 1.677 20.212 19.000 -0.776 0.000 1.287 39 A HN 1.050 nan 8.150 nan 0.000 0.402 40 V N -0.501 119.134 119.914 -0.465 0.000 2.760 40 V HA 0.885 5.003 4.120 -0.002 0.000 0.309 40 V C 0.393 176.465 176.094 -0.038 0.000 1.077 40 V CA -0.227 61.945 62.300 -0.214 0.000 0.910 40 V CB 1.157 32.801 31.823 -0.298 0.000 1.008 40 V HN 1.891 nan 8.190 nan 0.000 0.424 41 G N 2.382 111.261 108.800 0.132 0.000 2.178 41 G HA2 0.470 4.429 3.960 -0.002 0.000 0.244 41 G HA3 0.470 4.429 3.960 -0.002 0.000 0.244 41 G C 0.590 175.556 174.900 0.110 0.000 1.213 41 G CA 0.276 45.433 45.100 0.096 0.000 0.912 41 G HN 2.034 nan 8.290 nan 0.000 0.474 42 A N 1.618 124.468 122.820 0.051 0.000 2.610 42 A HA 0.790 5.109 4.320 -0.002 0.000 0.291 42 A C 0.681 178.194 177.584 -0.119 0.000 1.116 42 A CA 0.739 52.834 52.037 0.097 0.000 0.963 42 A CB 0.143 19.174 19.000 0.052 0.000 1.220 42 A HN 1.960 nan 8.150 nan 0.000 0.530 43 A N -0.092 122.429 122.820 -0.497 0.000 2.612 43 A HA 0.749 5.068 4.320 -0.002 0.000 0.293 43 A C -3.339 173.624 177.584 -1.034 0.000 1.075 43 A CA -1.343 50.233 52.037 -0.769 0.000 0.680 43 A CB 0.519 19.339 19.000 -0.301 0.000 1.279 43 A HN 0.017 nan 8.150 nan 0.000 0.411 44 P HA 0.265 nan 4.420 nan 0.000 0.267 44 P C -0.803 176.341 177.300 -0.260 0.000 1.200 44 P CA 0.591 63.385 63.100 -0.510 0.000 0.772 44 P CB 0.220 31.756 31.700 -0.274 0.000 0.855 45 H N 2.740 121.628 119.070 -0.303 0.000 3.038 45 H HA 0.197 4.752 4.556 -0.002 0.000 0.362 45 H C -2.129 173.028 175.328 -0.284 0.000 1.167 45 H CA -1.838 54.043 56.048 -0.279 0.000 1.197 45 H CB 2.014 31.597 29.762 -0.298 0.000 1.840 45 H HN 0.141 nan 8.280 nan 0.000 0.540 46 P HA -0.112 nan 4.420 nan 0.000 0.217 46 P C 0.960 178.255 177.300 -0.009 0.000 1.148 46 P CA 1.506 64.380 63.100 -0.378 0.000 0.834 46 P CB -0.044 31.262 31.700 -0.656 0.000 0.783 47 F N -2.362 117.659 119.950 0.119 0.000 2.746 47 F HA 0.171 4.697 4.527 -0.003 0.000 0.297 47 F C 1.118 176.762 175.800 -0.261 0.000 1.113 47 F CA -0.676 57.296 58.000 -0.046 0.000 1.367 47 F CB 0.177 39.192 39.000 0.025 0.000 1.111 47 F HN -0.242 nan 8.300 nan 0.000 0.590 48 L N 1.165 122.306 121.223 -0.136 0.000 2.305 48 L HA 0.161 4.500 4.340 -0.002 0.000 0.281 48 L C 1.140 177.876 176.870 -0.222 0.000 1.085 48 L CA -0.293 54.387 54.840 -0.267 0.000 0.813 48 L CB 0.739 42.597 42.059 -0.335 0.000 1.157 48 L HN 0.159 nan 8.230 nan 0.000 0.436 49 H N 3.782 122.813 119.070 -0.066 0.000 2.595 49 H HA 0.173 4.727 4.556 -0.003 0.000 0.265 49 H C 0.072 175.385 175.328 -0.025 0.000 0.953 49 H CA 0.303 56.331 56.048 -0.034 0.000 1.197 49 H CB 0.625 30.355 29.762 -0.054 0.000 1.438 49 H HN 0.585 nan 8.280 nan 0.000 0.531 50 R N -0.568 119.971 120.500 0.066 0.000 2.716 50 R HA 0.392 4.730 4.340 -0.002 0.000 0.271 50 R C -1.771 174.571 176.300 0.069 0.000 1.028 50 R CA -0.990 55.109 56.100 -0.001 0.000 0.883 50 R CB 1.685 31.958 30.300 -0.045 0.000 1.250 50 R HN -0.010 nan 8.270 nan 0.000 0.465 51 Y N -2.199 118.073 120.300 -0.047 0.000 2.638 51 Y HA 0.472 5.020 4.550 -0.003 0.000 0.335 51 Y C -1.481 174.444 175.900 0.042 0.000 1.155 51 Y CA -1.717 56.361 58.100 -0.035 0.000 1.046 51 Y CB 0.630 39.044 38.460 -0.076 0.000 1.303 51 Y HN 0.586 nan 8.280 nan 0.000 0.460 52 Y N 2.809 123.155 120.300 0.076 0.000 2.544 52 Y HA 0.256 4.804 4.550 -0.003 0.000 0.330 52 Y C -0.445 175.460 175.900 0.008 0.000 1.136 52 Y CA -0.441 57.653 58.100 -0.010 0.000 1.417 52 Y CB 0.722 39.161 38.460 -0.034 0.000 1.229 52 Y HN 0.698 nan 8.280 nan 0.000 0.532 53 Q N 7.314 126.987 119.800 -0.213 0.000 2.456 53 Q HA 0.269 4.607 4.340 -0.002 0.000 0.252 53 Q C 0.867 176.539 176.000 -0.546 0.000 1.042 53 Q CA -0.474 55.135 55.803 -0.324 0.000 0.766 53 Q CB 1.118 29.725 28.738 -0.218 0.000 1.196 53 Q HN 0.815 nan 8.270 nan 0.000 0.504 54 R N 0.980 120.972 120.500 -0.847 0.000 2.081 54 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 54 R C 2.121 178.133 176.300 -0.481 0.000 1.131 54 R CA 1.483 56.971 56.100 -1.019 0.000 0.960 54 R CB 0.107 29.551 30.300 -1.427 0.000 0.856 54 R HN 0.593 nan 8.270 nan 0.000 0.436 55 Q N 1.049 120.660 119.800 -0.314 0.000 2.197 55 Q HA -0.184 4.155 4.340 -0.002 0.000 0.207 55 Q C 1.670 177.616 176.000 -0.089 0.000 0.984 55 Q CA 1.541 57.259 55.803 -0.143 0.000 0.869 55 Q CB -0.415 28.261 28.738 -0.104 0.000 0.906 55 Q HN 0.436 nan 8.270 nan 0.000 0.426 56 L N 1.131 122.288 121.223 -0.110 0.000 2.591 56 L HA 0.196 4.534 4.340 -0.002 0.000 0.228 56 L C 0.931 177.795 176.870 -0.011 0.000 1.133 56 L CA -0.065 54.741 54.840 -0.056 0.000 0.880 56 L CB 0.173 42.194 42.059 -0.064 0.000 1.033 56 L HN 0.033 nan 8.230 nan 0.000 0.450 57 S N -0.858 114.847 115.700 0.009 0.000 2.478 57 S HA 0.239 4.708 4.470 -0.002 0.000 0.312 57 S C 1.092 175.761 174.600 0.115 0.000 1.094 57 S CA -0.465 57.789 58.200 0.089 0.000 1.081 57 S CB 1.602 64.907 63.200 0.175 0.000 1.007 57 S HN 0.247 nan 8.310 nan 0.000 0.475 58 S N 2.874 118.631 115.700 0.095 0.000 2.481 58 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 58 S C 1.420 176.080 174.600 0.100 0.000 0.996 58 S CA 1.051 59.301 58.200 0.084 0.000 0.942 58 S CB -0.753 62.482 63.200 0.058 0.000 0.768 58 S HN 0.893 nan 8.310 nan 0.000 0.520 59 T N -2.422 112.209 114.554 0.128 0.000 3.060 59 T HA 0.212 4.561 4.350 -0.002 0.000 0.249 59 T C 0.264 175.050 174.700 0.144 0.000 1.079 59 T CA -0.531 61.637 62.100 0.114 0.000 1.013 59 T CB -0.653 68.274 68.868 0.100 0.000 0.975 59 T HN 0.392 nan 8.240 nan 0.000 0.518 60 Y N 3.388 123.740 120.300 0.087 0.000 2.632 60 Y HA 0.347 4.896 4.550 -0.002 0.000 0.329 60 Y C 0.148 176.089 175.900 0.069 0.000 1.174 60 Y CA -0.899 57.261 58.100 0.101 0.000 1.469 60 Y CB 0.280 38.789 38.460 0.080 0.000 1.242 60 Y HN 0.046 nan 8.280 nan 0.000 0.540 61 R N 4.928 124.979 120.500 -0.749 0.000 2.439 61 R HA 0.176 4.515 4.340 -0.002 0.000 0.310 61 R C -1.315 174.455 176.300 -0.884 0.000 0.955 61 R CA -1.038 54.695 56.100 -0.613 0.000 0.853 61 R CB 1.112 31.260 30.300 -0.254 0.000 1.171 61 R HN 0.637 nan 8.270 nan 0.000 0.449 62 D N 2.972 122.989 120.400 -0.638 0.000 2.351 62 D HA 0.054 4.692 4.640 -0.002 0.000 0.251 62 D C 0.567 176.794 176.300 -0.122 0.000 1.137 62 D CA -0.016 53.823 54.000 -0.268 0.000 0.879 62 D CB 1.216 42.020 40.800 0.007 0.000 1.181 62 D HN 0.483 nan 8.370 nan 0.000 0.448 63 L N 3.070 124.269 121.223 -0.039 0.000 2.607 63 L HA 0.162 4.500 4.340 -0.002 0.000 0.228 63 L C 0.736 177.620 176.870 0.023 0.000 1.123 63 L CA -0.253 54.584 54.840 -0.004 0.000 0.890 63 L CB -0.007 42.063 42.059 0.019 0.000 1.103 63 L HN 0.398 nan 8.230 nan 0.000 0.468 64 R N 1.461 121.984 120.500 0.040 0.000 3.333 64 R HA -0.205 4.134 4.340 -0.002 0.000 0.256 64 R C -0.263 176.066 176.300 0.047 0.000 1.010 64 R CA 0.683 56.810 56.100 0.046 0.000 0.680 64 R CB -1.603 28.715 30.300 0.029 0.000 1.102 64 R HN 0.443 nan 8.270 nan 0.000 0.440 65 K N -0.796 119.641 120.400 0.062 0.000 2.550 65 K HA 0.597 4.915 4.320 -0.002 0.000 0.252 65 K C 0.002 176.651 176.600 0.082 0.000 0.943 65 K CA -0.207 56.117 56.287 0.061 0.000 0.806 65 K CB 1.455 33.987 32.500 0.053 0.000 1.289 65 K HN 0.157 nan 8.250 nan 0.000 0.435 66 G N 1.372 110.219 108.800 0.078 0.000 2.528 66 G HA2 0.596 4.555 3.960 -0.002 0.000 0.289 66 G HA3 0.596 4.555 3.960 -0.002 0.000 0.289 66 G C -1.275 173.689 174.900 0.107 0.000 1.192 66 G CA -0.565 44.594 45.100 0.099 0.000 0.921 66 G HN 0.484 nan 8.290 nan 0.000 0.512 67 V N -0.054 119.944 119.914 0.141 0.000 3.048 67 V HA 0.647 4.765 4.120 -0.002 0.000 0.303 67 V C -2.066 174.082 176.094 0.090 0.000 1.214 67 V CA -0.965 61.401 62.300 0.110 0.000 0.984 67 V CB 2.016 33.909 31.823 0.117 0.000 1.054 67 V HN 0.863 nan 8.190 nan 0.000 0.430 68 Y N 5.125 125.321 120.300 -0.173 0.000 2.393 68 Y HA 0.812 5.359 4.550 -0.005 0.000 0.341 68 Y C -1.089 174.469 175.900 -0.571 0.000 0.988 68 Y CA -0.777 57.137 58.100 -0.309 0.000 1.078 68 Y CB 2.153 40.496 38.460 -0.195 0.000 1.203 68 Y HN 0.439 nan 8.280 nan 0.000 0.453 69 V N 8.768 127.672 119.914 -1.684 0.000 2.419 69 V HA 0.422 4.541 4.120 -0.002 0.000 0.287 69 V C -2.532 172.516 176.094 -1.744 0.000 1.017 69 V CA -1.615 59.655 62.300 -1.717 0.000 0.844 69 V CB 1.499 32.175 31.823 -1.912 0.000 1.011 69 V HN 0.687 nan 8.190 nan 0.000 0.429 70 P HA 0.590 nan 4.420 nan 0.000 0.290 70 P C -1.594 175.249 177.300 -0.761 0.000 1.275 70 P CA -0.365 62.250 63.100 -0.808 0.000 0.841 70 P CB 1.392 32.855 31.700 -0.395 0.000 1.042 71 Y N -1.373 118.837 120.300 -0.150 0.000 2.698 71 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 71 Y C 2.176 178.076 175.900 -0.001 0.000 1.119 71 Y CA -0.588 57.489 58.100 -0.039 0.000 1.109 71 Y CB 0.218 38.703 38.460 0.041 0.000 1.308 71 Y HN 0.140 nan 8.280 nan 0.000 0.499 72 T N -0.682 114.000 114.554 0.214 0.000 2.720 72 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 72 T C 1.520 176.293 174.700 0.121 0.000 1.037 72 T CA 2.164 64.332 62.100 0.114 0.000 1.144 72 T CB -0.128 68.783 68.868 0.072 0.000 0.864 72 T HN 0.647 nan 8.240 nan 0.000 0.444 73 Q N 0.332 120.225 119.800 0.156 0.000 2.373 73 Q HA 0.306 4.644 4.340 -0.002 0.000 0.210 73 Q C 0.836 176.936 176.000 0.167 0.000 0.913 73 Q CA 0.467 56.347 55.803 0.129 0.000 0.911 73 Q CB 0.478 29.272 28.738 0.093 0.000 1.040 73 Q HN 0.511 nan 8.270 nan 0.000 0.521 74 G N 0.014 108.963 108.800 0.249 0.000 2.554 74 G HA2 0.450 4.408 3.960 -0.002 0.000 0.306 74 G HA3 0.450 4.408 3.960 -0.002 0.000 0.306 74 G C -1.938 173.158 174.900 0.327 0.000 1.320 74 G CA -0.602 44.666 45.100 0.279 0.000 0.800 74 G HN 0.151 nan 8.290 nan 0.000 0.481 75 K N -1.276 119.278 120.400 0.258 0.000 2.607 75 K HA 0.627 4.946 4.320 -0.002 0.000 0.287 75 K C -1.471 175.127 176.600 -0.004 0.000 0.996 75 K CA -1.075 55.203 56.287 -0.015 0.000 0.876 75 K CB 2.140 34.593 32.500 -0.078 0.000 1.496 75 K HN 1.062 nan 8.250 nan 0.000 0.415 76 W N 0.129 121.279 121.300 -0.251 0.000 3.042 76 W HA 0.619 5.278 4.660 -0.002 0.000 0.342 76 W C -1.527 174.923 176.519 -0.115 0.000 1.240 76 W CA -0.685 56.540 57.345 -0.201 0.000 1.166 76 W CB 1.093 30.297 29.460 -0.428 0.000 1.469 76 W HN 0.687 nan 8.180 nan 0.000 0.579 77 E N 0.019 120.487 120.200 0.446 0.000 2.343 77 E HA 0.690 5.039 4.350 -0.002 0.000 0.270 77 E C -0.318 176.560 176.600 0.464 0.000 0.895 77 E CA -0.616 56.027 56.400 0.406 0.000 0.767 77 E CB 2.877 32.737 29.700 0.267 0.000 1.248 77 E HN 0.741 nan 8.360 nan 0.000 0.440 78 G N 1.158 110.206 108.800 0.415 0.000 2.554 78 G HA2 0.373 4.331 3.960 -0.002 0.000 0.306 78 G HA3 0.373 4.331 3.960 -0.002 0.000 0.306 78 G C -1.447 173.575 174.900 0.203 0.000 1.320 78 G CA -0.681 44.571 45.100 0.254 0.000 0.800 78 G HN 0.364 nan 8.290 nan 0.000 0.481 79 E N -0.145 120.144 120.200 0.147 0.000 2.166 79 E HA 0.541 4.889 4.350 -0.002 0.000 0.275 79 E C -0.151 176.550 176.600 0.169 0.000 0.941 79 E CA -0.407 56.082 56.400 0.147 0.000 0.784 79 E CB 2.059 31.838 29.700 0.132 0.000 1.115 79 E HN 0.341 nan 8.360 nan 0.000 0.399 80 L N 2.484 123.802 121.223 0.159 0.000 2.397 80 L HA 0.628 4.966 4.340 -0.002 0.000 0.271 80 L C 0.727 177.692 176.870 0.158 0.000 1.148 80 L CA 0.086 55.019 54.840 0.154 0.000 0.825 80 L CB 0.781 42.913 42.059 0.122 0.000 1.117 80 L HN 0.668 nan 8.230 nan 0.000 0.456 81 G N 0.608 109.506 108.800 0.163 0.000 2.548 81 G HA2 0.546 4.505 3.960 -0.002 0.000 0.301 81 G HA3 0.546 4.505 3.960 -0.002 0.000 0.301 81 G C -1.238 173.717 174.900 0.092 0.000 1.349 81 G CA -0.125 45.025 45.100 0.082 0.000 0.792 81 G HN 0.563 nan 8.290 nan 0.000 0.481 82 T N -1.968 112.581 114.554 -0.008 0.000 2.916 82 T HA 0.776 5.125 4.350 -0.002 0.000 0.292 82 T C -1.340 173.428 174.700 0.113 0.000 1.055 82 T CA -0.543 61.597 62.100 0.067 0.000 1.009 82 T CB 2.838 71.723 68.868 0.029 0.000 1.118 82 T HN 0.687 nan 8.240 nan 0.000 0.497 83 D N -0.149 120.353 120.400 0.169 0.000 2.725 83 D HA 0.314 4.953 4.640 -0.002 0.000 0.292 83 D C -1.122 175.274 176.300 0.159 0.000 1.288 83 D CA -0.665 53.453 54.000 0.197 0.000 0.784 83 D CB 1.475 42.474 40.800 0.332 0.000 1.308 83 D HN 0.694 nan 8.370 nan 0.000 0.429 84 L N 1.076 122.383 121.223 0.141 0.000 2.331 84 L HA 0.535 4.873 4.340 -0.002 0.000 0.278 84 L C -0.243 176.699 176.870 0.121 0.000 1.106 84 L CA -0.630 54.276 54.840 0.111 0.000 0.824 84 L CB 1.143 43.252 42.059 0.085 0.000 1.142 84 L HN 0.099 nan 8.230 nan 0.000 0.443 85 V N 2.185 122.177 119.914 0.129 0.000 2.656 85 V HA 0.591 4.709 4.120 -0.002 0.000 0.307 85 V C -0.109 176.049 176.094 0.106 0.000 1.051 85 V CA -0.448 61.931 62.300 0.133 0.000 0.893 85 V CB 2.067 34.013 31.823 0.205 0.000 0.999 85 V HN 0.934 nan 8.190 nan 0.000 0.426 86 S N 4.487 120.220 115.700 0.056 0.000 2.661 86 S HA 0.794 5.263 4.470 -0.002 0.000 0.285 86 S C -1.127 173.474 174.600 0.001 0.000 1.138 86 S CA -0.825 57.400 58.200 0.041 0.000 0.855 86 S CB 2.199 65.413 63.200 0.024 0.000 1.136 86 S HN 0.527 nan 8.310 nan 0.000 0.484 87 I N 1.813 122.386 120.570 0.005 0.000 2.495 87 I HA 0.320 4.488 4.170 -0.002 0.000 0.277 87 I C -2.134 173.966 176.117 -0.028 0.000 1.045 87 I CA -2.329 58.965 61.300 -0.009 0.000 1.135 87 I CB 1.625 39.633 38.000 0.013 0.000 1.241 87 I HN 0.435 nan 8.210 nan 0.000 0.469 88 P HA -0.191 nan 4.420 nan 0.000 0.216 88 P C 0.711 177.784 177.300 -0.378 0.000 1.157 88 P CA 1.715 64.662 63.100 -0.254 0.000 0.880 88 P CB 0.047 31.547 31.700 -0.334 0.000 0.791 89 H N -1.401 117.689 119.070 0.033 0.000 2.539 89 H HA 0.492 5.046 4.556 -0.003 0.000 0.293 89 H C 1.045 176.397 175.328 0.041 0.000 1.156 89 H CA 0.058 56.127 56.048 0.036 0.000 1.012 89 H CB -0.077 29.706 29.762 0.036 0.000 1.600 89 H HN 0.124 nan 8.280 nan 0.000 0.538 90 G N 1.069 109.920 108.800 0.086 0.000 3.262 90 G HA2 0.351 4.310 3.960 -0.002 0.000 0.229 90 G HA3 0.351 4.310 3.960 -0.002 0.000 0.229 90 G C -2.518 172.423 174.900 0.069 0.000 1.280 90 G CA -1.295 43.858 45.100 0.088 0.000 0.951 90 G HN -0.052 nan 8.290 nan 0.000 0.589 91 P HA 0.119 nan 4.420 nan 0.000 0.272 91 P C -0.657 176.661 177.300 0.030 0.000 1.240 91 P CA -0.359 62.772 63.100 0.051 0.000 0.791 91 P CB 0.720 32.447 31.700 0.047 0.000 0.978 92 N N 0.687 119.401 118.700 0.025 0.000 3.303 92 N HA 0.219 4.958 4.740 -0.002 0.000 0.304 92 N C -0.570 174.947 175.510 0.011 0.000 1.302 92 N CA -0.244 52.814 53.050 0.014 0.000 1.213 92 N CB -1.017 37.479 38.487 0.015 0.000 1.481 92 N HN 0.207 nan 8.380 nan 0.000 0.546 93 V N -2.111 117.809 119.914 0.009 0.000 3.167 93 V HA 0.756 4.874 4.120 -0.002 0.000 0.310 93 V C -0.177 175.920 176.094 0.005 0.000 1.207 93 V CA -0.765 61.536 62.300 0.001 0.000 1.059 93 V CB 1.901 33.713 31.823 -0.018 0.000 1.079 93 V HN 0.070 nan 8.190 nan 0.000 0.446 94 T N 1.534 116.087 114.554 -0.002 0.000 2.921 94 T HA 0.733 5.081 4.350 -0.002 0.000 0.297 94 T C -0.710 173.985 174.700 -0.008 0.000 1.013 94 T CA -0.298 61.809 62.100 0.011 0.000 0.990 94 T CB 1.431 70.310 68.868 0.018 0.000 1.023 94 T HN 1.613 nan 8.240 nan 0.000 0.447 95 V N 1.196 121.113 119.914 0.004 0.000 2.876 95 V HA 0.732 4.850 4.120 -0.002 0.000 0.312 95 V C -0.364 175.739 176.094 0.015 0.000 1.085 95 V CA -1.493 60.785 62.300 -0.037 0.000 0.945 95 V CB 1.970 33.701 31.823 -0.153 0.000 1.017 95 V HN 0.834 nan 8.190 nan 0.000 0.428 96 R N 2.266 122.765 120.500 -0.002 0.000 2.216 96 R HA 0.747 5.085 4.340 -0.002 0.000 0.332 96 R C -0.180 176.144 176.300 0.040 0.000 1.056 96 R CA 0.413 56.533 56.100 0.034 0.000 0.901 96 R CB 0.730 31.042 30.300 0.020 0.000 1.039 96 R HN 1.216 nan 8.270 nan 0.000 0.456 97 A N 4.286 127.177 122.820 0.119 0.000 2.413 97 A HA 0.403 4.721 4.320 -0.002 0.000 0.307 97 A C -0.928 176.783 177.584 0.211 0.000 1.087 97 A CA -1.068 51.071 52.037 0.171 0.000 0.750 97 A CB 1.155 20.354 19.000 0.333 0.000 1.296 97 A HN 0.781 nan 8.150 nan 0.000 0.423 98 N N 0.694 119.515 118.700 0.202 0.000 2.412 98 N HA 0.245 4.983 4.740 -0.002 0.000 0.258 98 N C -0.733 174.954 175.510 0.295 0.000 1.236 98 N CA 0.892 54.069 53.050 0.210 0.000 0.882 98 N CB 0.200 38.792 38.487 0.176 0.000 1.066 98 N HN 0.522 nan 8.380 nan 0.000 0.465 99 I N 0.576 121.264 120.570 0.197 0.000 2.571 99 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 99 I C -0.359 175.791 176.117 0.055 0.000 1.115 99 I CA -1.093 60.239 61.300 0.052 0.000 1.045 99 I CB 1.948 39.925 38.000 -0.038 0.000 1.238 99 I HN 0.330 nan 8.210 nan 0.000 0.424 100 A N 4.606 127.400 122.820 -0.044 0.000 2.289 100 A HA 0.790 5.108 4.320 -0.002 0.000 0.298 100 A C 0.206 177.714 177.584 -0.127 0.000 1.208 100 A CA -0.436 51.595 52.037 -0.009 0.000 0.845 100 A CB 0.743 19.775 19.000 0.053 0.000 1.125 100 A HN 0.842 nan 8.150 nan 0.000 0.517 101 A N 3.813 126.646 122.820 0.022 0.000 2.343 101 A HA 0.549 4.868 4.320 -0.002 0.000 0.305 101 A C 0.009 177.566 177.584 -0.046 0.000 1.308 101 A CA -0.328 51.730 52.037 0.034 0.000 0.949 101 A CB -0.453 18.604 19.000 0.094 0.000 1.148 101 A HN 0.759 nan 8.150 nan 0.000 0.545 102 I N 3.360 123.840 120.570 -0.149 0.000 2.452 102 I HA 0.086 4.254 4.170 -0.002 0.000 0.287 102 I C 1.605 177.730 176.117 0.013 0.000 1.079 102 I CA 0.320 61.533 61.300 -0.144 0.000 1.387 102 I CB 1.182 38.993 38.000 -0.314 0.000 1.404 102 I HN 0.852 nan 8.210 nan 0.000 0.522 103 T N 1.416 116.012 114.554 0.069 0.000 3.018 103 T HA 0.207 4.556 4.350 -0.002 0.000 0.246 103 T C 0.346 175.099 174.700 0.088 0.000 1.026 103 T CA -0.179 61.952 62.100 0.051 0.000 1.081 103 T CB 0.134 69.031 68.868 0.048 0.000 0.970 103 T HN 0.667 nan 8.240 nan 0.000 0.475 104 E N 0.990 121.280 120.200 0.150 0.000 2.408 104 E HA 0.662 5.011 4.350 -0.002 0.000 0.275 104 E C -1.327 175.419 176.600 0.243 0.000 0.935 104 E CA -1.212 55.294 56.400 0.178 0.000 0.775 104 E CB 2.089 31.868 29.700 0.132 0.000 1.277 104 E HN 0.261 nan 8.360 nan 0.000 0.455 105 S N 0.504 116.356 115.700 0.254 0.000 2.567 105 S HA 0.510 4.979 4.470 -0.002 0.000 0.270 105 S C -1.858 172.892 174.600 0.249 0.000 1.152 105 S CA -0.979 57.380 58.200 0.265 0.000 0.835 105 S CB 1.962 65.310 63.200 0.247 0.000 1.115 105 S HN 0.567 nan 8.310 nan 0.000 0.459 106 D N 0.623 121.165 120.400 0.236 0.000 2.476 106 D HA 0.397 5.036 4.640 -0.002 0.000 0.251 106 D C -0.708 175.726 176.300 0.223 0.000 1.291 106 D CA -0.301 53.824 54.000 0.207 0.000 0.939 106 D CB 0.754 41.654 40.800 0.165 0.000 1.221 106 D HN 0.758 nan 8.370 nan 0.000 0.567 107 K N 2.033 122.569 120.400 0.226 0.000 3.129 107 K HA -0.250 4.068 4.320 -0.002 0.000 0.273 107 K C 0.295 177.026 176.600 0.218 0.000 1.123 107 K CA 0.506 56.921 56.287 0.213 0.000 0.800 107 K CB -1.324 31.280 32.500 0.174 0.000 1.238 107 K HN 0.411 nan 8.250 nan 0.000 0.492 108 F N 0.295 120.258 119.950 0.021 0.000 2.222 108 F HA 0.238 4.764 4.527 -0.001 0.000 0.285 108 F C 0.715 176.416 175.800 -0.164 0.000 1.068 108 F CA 0.256 58.197 58.000 -0.099 0.000 1.265 108 F CB 0.250 39.115 39.000 -0.225 0.000 1.087 108 F HN -0.046 nan 8.300 nan 0.000 0.511 109 F N 1.803 121.658 119.950 -0.157 0.000 2.459 109 F HA 0.279 4.804 4.527 -0.002 0.000 0.346 109 F C 0.149 175.816 175.800 -0.223 0.000 1.128 109 F CA -0.183 57.550 58.000 -0.445 0.000 1.268 109 F CB 0.295 39.018 39.000 -0.461 0.000 1.161 109 F HN -0.270 nan 8.300 nan 0.000 0.583 110 I N 2.489 122.852 120.570 -0.346 0.000 2.378 110 I HA 0.142 4.310 4.170 -0.002 0.000 0.291 110 I C -0.314 175.513 176.117 -0.483 0.000 0.992 110 I CA -0.942 60.164 61.300 -0.322 0.000 1.154 110 I CB 1.486 39.323 38.000 -0.272 0.000 1.315 110 I HN 0.512 nan 8.210 nan 0.000 0.448 111 N N 4.515 122.738 118.700 -0.795 0.000 2.440 111 N HA 0.169 4.907 4.740 -0.002 0.000 0.265 111 N C 0.860 176.103 175.510 -0.445 0.000 1.239 111 N CA 1.582 54.053 53.050 -0.966 0.000 0.909 111 N CB 0.678 38.323 38.487 -1.402 0.000 1.066 111 N HN 0.878 nan 8.380 nan 0.000 0.474 112 G N 1.653 110.277 108.800 -0.293 0.000 2.195 112 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.246 112 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.246 112 G C 0.999 175.812 174.900 -0.144 0.000 0.984 112 G CA 0.737 45.739 45.100 -0.163 0.000 0.633 112 G HN 0.862 nan 8.290 nan 0.000 0.525 113 S N 0.051 115.603 115.700 -0.247 0.000 2.461 113 S HA 0.054 4.523 4.470 -0.002 0.000 0.228 113 S C 1.442 175.964 174.600 -0.130 0.000 1.005 113 S CA 1.291 59.367 58.200 -0.206 0.000 0.942 113 S CB -0.186 62.702 63.200 -0.520 0.000 0.776 113 S HN 1.071 nan 8.310 nan 0.000 0.514 114 N N 0.820 119.371 118.700 -0.248 0.000 2.878 114 N HA -0.103 4.636 4.740 -0.002 0.000 0.247 114 N C -0.641 174.590 175.510 -0.465 0.000 1.021 114 N CA 1.371 54.261 53.050 -0.267 0.000 0.873 114 N CB -1.480 36.925 38.487 -0.138 0.000 1.128 114 N HN 0.881 nan 8.380 nan 0.000 0.571 115 W N 0.039 121.121 121.300 -0.363 0.000 2.627 115 W HA 0.637 5.296 4.660 -0.002 0.000 0.339 115 W C 0.292 176.743 176.519 -0.114 0.000 1.058 115 W CA -0.577 56.574 57.345 -0.325 0.000 1.223 115 W CB 0.404 29.745 29.460 -0.199 0.000 1.389 115 W HN -0.157 nan 8.180 nan 0.000 0.541 116 E N 1.433 121.766 120.200 0.220 0.000 2.562 116 E HA 0.339 4.687 4.350 -0.002 0.000 0.214 116 E C 0.644 177.473 176.600 0.382 0.000 0.979 116 E CA 0.095 56.565 56.400 0.116 0.000 1.002 116 E CB 1.408 31.104 29.700 -0.008 0.000 1.048 116 E HN 0.652 nan 8.360 nan 0.000 0.488 117 G N 0.091 109.202 108.800 0.518 0.000 2.606 117 G HA2 0.610 4.568 3.960 -0.002 0.000 0.300 117 G HA3 0.610 4.568 3.960 -0.002 0.000 0.300 117 G C -1.792 173.284 174.900 0.293 0.000 1.360 117 G CA -0.706 44.619 45.100 0.375 0.000 0.783 117 G HN 0.057 nan 8.290 nan 0.000 0.484 118 I N -0.292 120.392 120.570 0.190 0.000 2.607 118 I HA 0.614 4.782 4.170 -0.002 0.000 0.290 118 I C -1.705 174.541 176.117 0.215 0.000 1.129 118 I CA -1.111 60.265 61.300 0.128 0.000 1.042 118 I CB 2.055 40.202 38.000 0.245 0.000 1.242 118 I HN 0.484 nan 8.210 nan 0.000 0.421 119 L N 8.163 129.450 121.223 0.107 0.000 2.283 119 L HA 0.662 5.000 4.340 -0.002 0.000 0.281 119 L C 0.079 176.971 176.870 0.037 0.000 1.033 119 L CA -0.037 54.853 54.840 0.083 0.000 0.848 119 L CB 0.981 42.945 42.059 -0.159 0.000 1.226 119 L HN 0.643 nan 8.230 nan 0.000 0.429 120 G N 5.371 114.253 108.800 0.136 0.000 2.372 120 G HA2 0.348 4.307 3.960 -0.002 0.000 0.286 120 G HA3 0.348 4.307 3.960 -0.002 0.000 0.286 120 G C 0.470 175.401 174.900 0.052 0.000 1.153 120 G CA -0.351 44.816 45.100 0.112 0.000 0.985 120 G HN 0.761 nan 8.290 nan 0.000 0.429 121 L N 1.911 123.122 121.223 -0.020 0.000 2.640 121 L HA 0.252 4.591 4.340 -0.002 0.000 0.230 121 L C 1.952 178.835 176.870 0.021 0.000 1.123 121 L CA -0.050 54.734 54.840 -0.093 0.000 0.900 121 L CB 0.003 41.816 42.059 -0.409 0.000 1.146 121 L HN 0.596 nan 8.230 nan 0.000 0.484 122 A N -0.800 122.014 122.820 -0.009 0.000 2.445 122 A HA 0.384 4.703 4.320 -0.002 0.000 0.270 122 A C -0.677 176.731 177.584 -0.293 0.000 1.495 122 A CA -0.067 51.807 52.037 -0.271 0.000 0.840 122 A CB -0.021 18.854 19.000 -0.209 0.000 1.472 122 A HN 0.070 nan 8.150 nan 0.000 0.541 123 Y N -2.130 118.072 120.300 -0.162 0.000 2.432 123 Y HA 0.453 5.002 4.550 -0.003 0.000 0.322 123 Y C 1.606 177.493 175.900 -0.022 0.000 1.246 123 Y CA 0.169 58.237 58.100 -0.054 0.000 1.268 123 Y CB 1.172 39.602 38.460 -0.050 0.000 1.276 123 Y HN 0.642 nan 8.280 nan 0.000 0.499 124 A N 0.527 123.468 122.820 0.201 0.000 1.978 124 A HA -0.232 4.086 4.320 -0.002 0.000 0.220 124 A C 1.968 179.604 177.584 0.086 0.000 1.170 124 A CA 1.927 54.033 52.037 0.116 0.000 0.636 124 A CB -0.812 18.254 19.000 0.109 0.000 0.810 124 A HN 0.984 nan 8.150 nan 0.000 0.448 125 E N -0.040 120.224 120.200 0.107 0.000 2.197 125 E HA -0.234 4.115 4.350 -0.002 0.000 0.205 125 E C 1.488 178.130 176.600 0.071 0.000 1.029 125 E CA 1.826 58.283 56.400 0.096 0.000 0.828 125 E CB -0.280 29.505 29.700 0.141 0.000 0.737 125 E HN 0.853 nan 8.360 nan 0.000 0.464 126 I N -3.096 117.475 120.570 0.001 0.000 3.974 126 I HA 0.414 4.583 4.170 -0.002 0.000 0.334 126 I C 0.385 176.445 176.117 -0.096 0.000 1.437 126 I CA -0.558 60.678 61.300 -0.107 0.000 1.113 126 I CB 0.437 38.187 38.000 -0.417 0.000 1.063 126 I HN -0.088 nan 8.210 nan 0.000 0.400 127 A N 2.233 125.036 122.820 -0.029 0.000 2.462 127 A HA 0.506 4.825 4.320 -0.002 0.000 0.243 127 A C 0.152 177.720 177.584 -0.026 0.000 1.076 127 A CA -0.219 51.813 52.037 -0.008 0.000 0.773 127 A CB 0.330 19.353 19.000 0.039 0.000 1.010 127 A HN 0.363 nan 8.150 nan 0.000 0.493 128 R N 2.517 122.988 120.500 -0.048 0.000 2.540 128 R HA 0.365 4.704 4.340 -0.002 0.000 0.287 128 R C -2.176 174.121 176.300 -0.004 0.000 0.980 128 R CA -2.265 53.796 56.100 -0.066 0.000 0.966 128 R CB 0.739 30.929 30.300 -0.183 0.000 1.106 128 R HN 0.516 nan 8.270 nan 0.000 0.480 129 P HA -0.015 nan 4.420 nan 0.000 0.236 129 P C -0.689 176.613 177.300 0.002 0.000 1.177 129 P CA 0.779 63.877 63.100 -0.003 0.000 0.773 129 P CB 0.389 32.099 31.700 0.017 0.000 0.878 130 D N -2.397 118.011 120.400 0.012 0.000 2.713 130 D HA 0.074 4.712 4.640 -0.002 0.000 0.306 130 D C -0.177 176.138 176.300 0.025 0.000 1.299 130 D CA -0.655 53.354 54.000 0.016 0.000 0.823 130 D CB -0.337 40.474 40.800 0.018 0.000 1.353 130 D HN -0.310 nan 8.370 nan 0.000 0.447 131 D N -0.782 119.634 120.400 0.028 0.000 2.378 131 D HA -0.087 4.551 4.640 -0.002 0.000 0.227 131 D C 1.276 177.600 176.300 0.040 0.000 1.012 131 D CA 0.912 54.934 54.000 0.037 0.000 0.905 131 D CB -0.340 40.483 40.800 0.038 0.000 0.895 131 D HN 0.294 nan 8.370 nan 0.000 0.532 132 S N -0.626 115.095 115.700 0.035 0.000 2.528 132 S HA 0.015 4.483 4.470 -0.002 0.000 0.219 132 S C 0.844 175.469 174.600 0.042 0.000 0.985 132 S CA -0.600 57.621 58.200 0.034 0.000 0.914 132 S CB -0.496 62.720 63.200 0.027 0.000 0.776 132 S HN 0.194 nan 8.310 nan 0.000 0.526 133 L N 3.340 124.593 121.223 0.050 0.000 2.454 133 L HA 0.321 4.660 4.340 -0.002 0.000 0.284 133 L C 0.293 177.208 176.870 0.074 0.000 1.139 133 L CA 0.048 54.927 54.840 0.065 0.000 0.911 133 L CB -0.110 41.994 42.059 0.075 0.000 1.262 133 L HN 0.281 nan 8.230 nan 0.000 0.453 134 E N 6.507 126.748 120.200 0.068 0.000 2.493 134 E HA 0.050 4.399 4.350 -0.002 0.000 0.255 134 E C -2.105 174.551 176.600 0.092 0.000 0.999 134 E CA -1.403 55.036 56.400 0.066 0.000 0.934 134 E CB 0.542 30.264 29.700 0.038 0.000 0.940 134 E HN 0.414 nan 8.360 nan 0.000 0.473 135 P HA -0.041 nan 4.420 nan 0.000 0.272 135 P C 0.071 177.448 177.300 0.129 0.000 1.230 135 P CA -0.182 63.003 63.100 0.142 0.000 0.788 135 P CB 0.405 32.181 31.700 0.125 0.000 0.949 136 F N 1.387 121.359 119.950 0.038 0.000 2.091 136 F HA -0.242 4.283 4.527 -0.003 0.000 0.299 136 F C 1.993 177.760 175.800 -0.055 0.000 1.103 136 F CA 1.608 59.577 58.000 -0.052 0.000 1.228 136 F CB -0.732 38.143 39.000 -0.208 0.000 0.984 136 F HN 0.201 nan 8.300 nan 0.000 0.477 137 F N 1.325 121.197 119.950 -0.129 0.000 2.186 137 F HA -0.140 4.384 4.527 -0.005 0.000 0.299 137 F C 1.999 177.682 175.800 -0.195 0.000 1.090 137 F CA 2.039 59.923 58.000 -0.193 0.000 1.307 137 F CB -0.662 38.312 39.000 -0.042 0.000 1.019 137 F HN -0.004 nan 8.300 nan 0.000 0.489 138 D N -0.640 119.764 120.400 0.007 0.000 2.123 138 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 138 D C 2.408 178.609 176.300 -0.165 0.000 0.992 138 D CA 1.792 55.774 54.000 -0.030 0.000 0.833 138 D CB -0.442 40.387 40.800 0.047 0.000 0.954 138 D HN 0.165 nan 8.370 nan 0.000 0.455 139 S N 0.153 115.711 115.700 -0.237 0.000 2.359 139 S HA -0.149 4.319 4.470 -0.002 0.000 0.224 139 S C 1.809 176.170 174.600 -0.399 0.000 1.035 139 S CA 0.515 58.547 58.200 -0.281 0.000 1.018 139 S CB -0.429 62.599 63.200 -0.287 0.000 0.876 139 S HN 0.189 nan 8.310 nan 0.000 0.448 140 L N 2.093 122.917 121.223 -0.665 0.000 1.971 140 L HA -0.120 4.218 4.340 -0.002 0.000 0.215 140 L C 2.237 178.820 176.870 -0.479 0.000 1.072 140 L CA 1.802 56.230 54.840 -0.685 0.000 0.758 140 L CB -0.846 40.597 42.059 -1.026 0.000 0.889 140 L HN 0.159 nan 8.230 nan 0.000 0.433 141 V N -0.169 119.455 119.914 -0.485 0.000 2.343 141 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 141 V C 2.739 178.715 176.094 -0.196 0.000 1.051 141 V CA 1.961 64.084 62.300 -0.294 0.000 1.036 141 V CB -0.816 30.895 31.823 -0.186 0.000 0.654 141 V HN 0.471 nan 8.190 nan 0.000 0.451 142 K N 0.012 120.304 120.400 -0.180 0.000 2.057 142 K HA -0.178 4.140 4.320 -0.002 0.000 0.207 142 K C 2.065 178.570 176.600 -0.157 0.000 1.049 142 K CA 1.701 57.906 56.287 -0.136 0.000 0.931 142 K CB -0.074 32.362 32.500 -0.107 0.000 0.714 142 K HN 0.579 nan 8.250 nan 0.000 0.440 143 Q N -0.216 119.474 119.800 -0.183 0.000 2.408 143 Q HA 0.006 4.345 4.340 -0.002 0.000 0.205 143 Q C 0.699 176.583 176.000 -0.193 0.000 0.919 143 Q CA 0.461 56.163 55.803 -0.168 0.000 0.932 143 Q CB 0.870 29.519 28.738 -0.148 0.000 1.058 143 Q HN 0.324 nan 8.270 nan 0.000 0.517 144 T N -3.943 110.475 114.554 -0.227 0.000 2.773 144 T HA 0.296 4.645 4.350 -0.002 0.000 0.278 144 T C -0.029 174.492 174.700 -0.298 0.000 1.011 144 T CA -0.744 61.224 62.100 -0.220 0.000 1.014 144 T CB 0.903 69.689 68.868 -0.137 0.000 1.293 144 T HN 0.043 nan 8.240 nan 0.000 0.554 145 H N -1.097 117.942 119.070 -0.051 0.000 2.517 145 H HA 0.470 5.026 4.556 -0.001 0.000 0.282 145 H C 0.205 175.517 175.328 -0.026 0.000 1.023 145 H CA -0.269 55.760 56.048 -0.031 0.000 1.169 145 H CB 0.109 29.862 29.762 -0.015 0.000 1.454 145 H HN 0.251 nan 8.280 nan 0.000 0.556 146 V N 3.701 123.626 119.914 0.019 0.000 2.509 146 V HA -0.013 4.106 4.120 -0.002 0.000 0.297 146 V C -1.782 174.328 176.094 0.027 0.000 1.014 146 V CA -1.254 61.049 62.300 0.005 0.000 1.127 146 V CB 0.326 32.094 31.823 -0.092 0.000 0.925 146 V HN 0.223 nan 8.190 nan 0.000 0.480 147 P HA 0.024 nan 4.420 nan 0.000 0.268 147 P C -0.028 177.396 177.300 0.207 0.000 1.208 147 P CA -0.198 62.978 63.100 0.127 0.000 0.777 147 P CB 0.314 32.092 31.700 0.129 0.000 0.875 148 N N 2.294 121.124 118.700 0.216 0.000 3.178 148 N HA 0.231 4.969 4.740 -0.002 0.000 0.300 148 N C -0.953 174.760 175.510 0.339 0.000 1.242 148 N CA -0.040 53.221 53.050 0.352 0.000 1.192 148 N CB -1.324 37.314 38.487 0.252 0.000 1.463 148 N HN 0.256 nan 8.380 nan 0.000 0.539 149 L N -1.168 120.288 121.223 0.387 0.000 2.775 149 L HA 0.804 5.143 4.340 -0.002 0.000 0.263 149 L C -1.407 175.603 176.870 0.233 0.000 1.017 149 L CA -1.245 53.682 54.840 0.145 0.000 0.891 149 L CB 0.990 43.073 42.059 0.039 0.000 1.482 149 L HN -0.010 nan 8.230 nan 0.000 0.410 150 F N -0.963 118.941 119.950 -0.077 0.000 2.662 150 F HA 0.975 5.499 4.527 -0.005 0.000 0.312 150 F C -0.782 174.987 175.800 -0.051 0.000 1.113 150 F CA -0.224 57.742 58.000 -0.057 0.000 0.951 150 F CB 1.521 40.393 39.000 -0.213 0.000 1.344 150 F HN 0.828 nan 8.300 nan 0.000 0.462 151 S N 1.274 117.049 115.700 0.125 0.000 2.569 151 S HA 0.859 5.328 4.470 -0.002 0.000 0.280 151 S C -1.636 173.033 174.600 0.114 0.000 1.111 151 S CA -0.868 57.275 58.200 -0.094 0.000 0.887 151 S CB 2.023 64.974 63.200 -0.415 0.000 1.095 151 S HN 0.875 nan 8.310 nan 0.000 0.476 152 L N 1.539 122.781 121.223 0.032 0.000 2.409 152 L HA 0.556 4.895 4.340 -0.002 0.000 0.272 152 L C -0.632 176.320 176.870 0.137 0.000 0.980 152 L CA -0.320 54.593 54.840 0.123 0.000 0.826 152 L CB 2.079 44.228 42.059 0.149 0.000 1.268 152 L HN 0.779 nan 8.230 nan 0.000 0.407 153 Q N 5.030 124.940 119.800 0.185 0.000 2.401 153 Q HA 0.465 4.804 4.340 -0.002 0.000 0.260 153 Q C -1.657 174.323 176.000 -0.032 0.000 1.034 153 Q CA -0.558 55.343 55.803 0.164 0.000 0.737 153 Q CB 1.402 30.243 28.738 0.172 0.000 1.227 153 Q HN 0.624 nan 8.270 nan 0.000 0.488 154 L N 3.711 124.847 121.223 -0.146 0.000 2.257 154 L HA 0.453 4.791 4.340 -0.002 0.000 0.290 154 L C -0.609 176.166 176.870 -0.158 0.000 1.044 154 L CA -0.746 53.834 54.840 -0.434 0.000 0.810 154 L CB 1.156 42.811 42.059 -0.673 0.000 1.193 154 L HN 0.658 nan 8.230 nan 0.000 0.425 155 c N 3.424 122.030 118.600 0.010 0.000 2.264 155 c HA 0.601 5.169 4.570 -0.002 0.000 0.324 155 c C 1.139 175.347 174.090 0.196 0.000 1.267 155 c CA -0.738 55.646 56.329 0.092 0.000 1.618 155 c CB 0.331 42.882 42.510 0.068 0.000 2.278 155 c HN 0.955 nan 8.230 nan 0.000 0.499 156 G N 1.908 110.792 108.800 0.141 0.000 2.543 156 G HA2 0.674 4.633 3.960 -0.002 0.000 0.290 156 G HA3 0.674 4.633 3.960 -0.002 0.000 0.290 156 G C -0.220 174.729 174.900 0.082 0.000 1.310 156 G CA 0.017 45.210 45.100 0.156 0.000 1.025 156 G HN 1.029 nan 8.290 nan 0.000 0.502 170 V N 1.771 121.631 119.914 -0.091 0.000 3.096 170 V HA 1.137 5.256 4.120 -0.002 0.000 0.319 170 V C 0.574 176.642 176.094 -0.044 0.000 1.103 170 V CA 0.117 62.376 62.300 -0.069 0.000 1.016 170 V CB 1.353 33.061 31.823 -0.192 0.000 1.090 170 V HN 1.097 nan 8.190 nan 0.000 0.449 171 G N -1.132 107.715 108.800 0.078 0.000 2.870 171 G HA2 0.947 4.905 3.960 -0.002 0.000 0.299 171 G HA3 0.947 4.905 3.960 -0.002 0.000 0.299 171 G C -0.309 174.682 174.900 0.152 0.000 1.324 171 G CA -0.155 44.985 45.100 0.067 0.000 0.808 171 G HN 1.956 nan 8.290 nan 0.000 0.535 172 G N -1.786 107.050 108.800 0.060 0.000 2.352 172 G HA2 0.544 4.503 3.960 -0.002 0.000 0.283 172 G HA3 0.544 4.503 3.960 -0.002 0.000 0.283 172 G C -1.234 173.676 174.900 0.016 0.000 1.308 172 G CA 0.339 45.455 45.100 0.026 0.000 0.892 172 G HN 1.422 nan 8.290 nan 0.000 0.504 173 S N -0.484 115.232 115.700 0.027 0.000 2.541 173 S HA 0.715 5.183 4.470 -0.002 0.000 0.280 173 S C -0.532 174.122 174.600 0.089 0.000 1.112 173 S CA -0.504 57.730 58.200 0.057 0.000 0.925 173 S CB 1.784 65.026 63.200 0.070 0.000 1.067 173 S HN 0.892 nan 8.310 nan 0.000 0.479 174 M N 4.268 123.922 119.600 0.090 0.000 2.046 174 M HA 0.483 4.962 4.480 -0.002 0.000 0.309 174 M C -1.784 174.609 176.300 0.154 0.000 0.935 174 M CA -0.699 54.669 55.300 0.113 0.000 0.915 174 M CB 0.242 32.865 32.600 0.039 0.000 1.474 174 M HN 0.452 nan 8.290 nan 0.000 0.415 175 I N 6.554 127.253 120.570 0.214 0.000 2.312 175 I HA 0.291 4.460 4.170 -0.002 0.000 0.291 175 I C -0.240 176.030 176.117 0.255 0.000 1.031 175 I CA -0.389 61.042 61.300 0.218 0.000 1.293 175 I CB 0.604 38.752 38.000 0.247 0.000 1.403 175 I HN 0.729 nan 8.210 nan 0.000 0.484 176 I N 5.306 126.022 120.570 0.243 0.000 2.312 176 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 176 I C 1.018 177.309 176.117 0.290 0.000 1.008 176 I CA 0.092 61.587 61.300 0.326 0.000 1.226 176 I CB 1.304 39.467 38.000 0.272 0.000 1.371 176 I HN 0.862 nan 8.210 nan 0.000 0.468 177 G N 3.767 112.784 108.800 0.362 0.000 2.176 177 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.232 177 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.232 177 G C 0.200 175.221 174.900 0.201 0.000 0.986 177 G CA -0.272 44.986 45.100 0.264 0.000 0.643 177 G HN 1.176 nan 8.290 nan 0.000 0.522 178 G N -1.188 107.730 108.800 0.197 0.000 2.348 178 G HA2 0.578 4.537 3.960 -0.002 0.000 0.296 178 G HA3 0.578 4.537 3.960 -0.002 0.000 0.296 178 G C -1.627 173.369 174.900 0.160 0.000 1.258 178 G CA -0.281 44.914 45.100 0.158 0.000 0.868 178 G HN 0.815 nan 8.290 nan 0.000 0.488 179 I N 1.064 121.744 120.570 0.182 0.000 2.465 179 I HA 0.355 4.524 4.170 -0.002 0.000 0.291 179 I C -1.333 174.962 176.117 0.296 0.000 1.014 179 I CA -0.663 60.776 61.300 0.232 0.000 1.093 179 I CB 2.257 40.335 38.000 0.129 0.000 1.267 179 I HN 0.365 nan 8.210 nan 0.000 0.431 180 D N 5.261 125.859 120.400 0.331 0.000 2.349 180 D HA 0.201 4.839 4.640 -0.002 0.000 0.232 180 D C 0.820 177.181 176.300 0.102 0.000 1.071 180 D CA -0.231 53.888 54.000 0.197 0.000 0.832 180 D CB 0.978 41.840 40.800 0.103 0.000 1.086 180 D HN 0.571 nan 8.370 nan 0.000 0.504 181 H N 1.680 120.773 119.070 0.039 0.000 2.521 181 H HA -0.094 4.461 4.556 -0.002 0.000 0.286 181 H C 1.787 176.886 175.328 -0.383 0.000 1.034 181 H CA 0.794 56.734 56.048 -0.180 0.000 1.278 181 H CB 0.524 30.199 29.762 -0.146 0.000 1.386 181 H HN 0.343 nan 8.280 nan 0.000 0.567 182 S N 0.678 116.305 115.700 -0.121 0.000 2.515 182 S HA -0.001 4.467 4.470 -0.002 0.000 0.231 182 S C 1.801 176.268 174.600 -0.223 0.000 0.987 182 S CA 0.120 58.224 58.200 -0.160 0.000 0.936 182 S CB -0.181 62.967 63.200 -0.087 0.000 0.766 182 S HN 0.325 nan 8.310 nan 0.000 0.528 183 L N 0.449 121.485 121.223 -0.313 0.000 2.567 183 L HA 0.320 4.659 4.340 -0.002 0.000 0.225 183 L C 0.290 176.963 176.870 -0.327 0.000 1.119 183 L CA -0.198 54.397 54.840 -0.408 0.000 0.871 183 L CB -0.213 41.373 42.059 -0.788 0.000 1.036 183 L HN 0.581 nan 8.230 nan 0.000 0.459 184 Y N -2.110 117.975 120.300 -0.359 0.000 2.655 184 Y HA 0.674 5.223 4.550 -0.002 0.000 0.336 184 Y C -0.375 175.457 175.900 -0.112 0.000 1.154 184 Y CA -1.481 56.503 58.100 -0.193 0.000 1.055 184 Y CB 0.985 39.397 38.460 -0.081 0.000 1.295 184 Y HN -0.093 nan 8.280 nan 0.000 0.465 185 T N -1.008 113.573 114.554 0.046 0.000 2.916 185 T HA 0.759 5.107 4.350 -0.002 0.000 0.292 185 T C 0.448 175.242 174.700 0.157 0.000 1.055 185 T CA -0.248 61.843 62.100 -0.015 0.000 1.009 185 T CB 1.100 69.937 68.868 -0.053 0.000 1.118 185 T HN 2.248 nan 8.240 nan 0.000 0.497 186 G N 1.617 110.478 108.800 0.103 0.000 2.575 186 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.267 186 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.267 186 G C -0.068 174.976 174.900 0.239 0.000 1.264 186 G CA -0.106 45.088 45.100 0.156 0.000 0.935 186 G HN 1.231 nan 8.290 nan 0.000 0.568 187 S N -0.527 115.299 115.700 0.210 0.000 2.578 187 S HA 0.616 5.085 4.470 -0.002 0.000 0.283 187 S C 0.481 175.081 174.600 -0.000 0.000 1.195 187 S CA -0.534 57.722 58.200 0.094 0.000 1.050 187 S CB 1.328 64.485 63.200 -0.072 0.000 1.012 187 S HN 0.621 nan 8.310 nan 0.000 0.511 188 L N 2.508 123.601 121.223 -0.217 0.000 2.319 188 L HA 0.282 4.621 4.340 -0.002 0.000 0.280 188 L C -0.955 175.533 176.870 -0.637 0.000 1.099 188 L CA -0.071 54.483 54.840 -0.476 0.000 0.828 188 L CB 0.345 42.029 42.059 -0.624 0.000 1.150 188 L HN 0.634 nan 8.230 nan 0.000 0.442 189 W N 3.096 123.956 121.300 -0.733 0.000 2.520 189 W HA 0.442 5.100 4.660 -0.003 0.000 0.323 189 W C -0.640 175.245 176.519 -1.056 0.000 1.062 189 W CA -0.203 56.591 57.345 -0.918 0.000 1.215 189 W CB 0.998 29.595 29.460 -1.438 0.000 1.340 189 W HN 0.219 nan 8.180 nan 0.000 0.516 190 Y N 1.542 121.712 120.300 -0.217 0.000 2.377 190 Y HA 0.506 5.055 4.550 -0.003 0.000 0.339 190 Y C 0.526 176.641 175.900 0.359 0.000 1.011 190 Y CA -0.758 57.357 58.100 0.025 0.000 1.093 190 Y CB 2.201 40.640 38.460 -0.034 0.000 1.201 190 Y HN 0.146 nan 8.280 nan 0.000 0.455 191 T N 5.391 120.284 114.554 0.566 0.000 2.856 191 T HA 0.475 4.824 4.350 -0.002 0.000 0.283 191 T C -2.828 172.049 174.700 0.295 0.000 1.008 191 T CA -2.596 59.779 62.100 0.459 0.000 0.997 191 T CB 1.003 70.114 68.868 0.404 0.000 0.992 191 T HN 0.260 nan 8.240 nan 0.000 0.454 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.439 176.970 177.300 0.182 0.000 1.218 192 P CA -0.202 63.001 63.100 0.172 0.000 0.780 192 P CB 0.376 32.155 31.700 0.132 0.000 0.901 193 I N 3.218 123.897 120.570 0.182 0.000 2.379 193 I HA 0.131 4.300 4.170 -0.002 0.000 0.290 193 I C 2.156 178.368 176.117 0.159 0.000 1.063 193 I CA -0.084 61.345 61.300 0.215 0.000 1.351 193 I CB 0.422 38.586 38.000 0.273 0.000 1.410 193 I HN 0.413 nan 8.210 nan 0.000 0.505 194 R N 5.722 126.328 120.500 0.177 0.000 2.073 194 R HA 0.003 4.342 4.340 -0.002 0.000 0.234 194 R C 0.829 177.186 176.300 0.094 0.000 1.134 194 R CA 1.320 57.502 56.100 0.137 0.000 0.952 194 R CB 0.277 30.676 30.300 0.165 0.000 0.850 194 R HN 0.598 nan 8.270 nan 0.000 0.433 195 R N 0.156 120.740 120.500 0.140 0.000 2.626 195 R HA 0.119 4.457 4.340 -0.002 0.000 0.274 195 R C -1.485 174.870 176.300 0.091 0.000 1.031 195 R CA -0.458 55.664 56.100 0.037 0.000 0.898 195 R CB 1.667 31.901 30.300 -0.110 0.000 1.222 195 R HN 0.036 nan 8.270 nan 0.000 0.455 196 E N 4.837 124.925 120.200 -0.187 0.000 1.802 196 E HA 0.055 4.404 4.350 -0.002 0.000 0.265 196 E C -0.203 176.278 176.600 -0.199 0.000 1.168 196 E CA 0.009 56.024 56.400 -0.642 0.000 1.033 196 E CB 0.194 29.205 29.700 -1.149 0.000 1.095 196 E HN 0.479 nan 8.360 nan 0.000 0.436 197 W N 1.596 122.790 121.300 -0.177 0.000 4.559 197 W HA 0.184 4.845 4.660 0.001 0.000 0.172 197 W C -0.279 176.201 176.519 -0.066 0.000 3.305 197 W CA -0.300 57.003 57.345 -0.071 0.000 1.529 197 W CB -0.630 28.791 29.460 -0.065 0.000 1.951 197 W HN 0.030 nan 8.180 nan 0.000 0.514 198 Y N 0.833 120.863 120.300 -0.450 0.000 2.258 198 Y HA 0.203 4.754 4.550 0.001 0.000 0.345 198 Y C 0.051 175.887 175.900 -0.107 0.000 1.303 198 Y CA -0.039 57.841 58.100 -0.366 0.000 1.537 198 Y CB -0.043 38.055 38.460 -0.603 0.000 1.383 198 Y HN -0.122 nan 8.280 nan 0.000 0.606 199 Y N 0.891 121.409 120.300 0.364 0.000 2.570 199 Y HA 0.090 4.642 4.550 0.002 0.000 0.336 199 Y C 0.446 176.518 175.900 0.287 0.000 1.284 199 Y CA -0.278 58.050 58.100 0.380 0.000 1.761 199 Y CB -0.326 38.386 38.460 0.421 0.000 1.724 199 Y HN 0.432 nan 8.280 nan 0.000 0.455 200 E N 2.769 123.198 120.200 0.382 0.000 2.259 200 E HA 0.455 4.804 4.350 -0.002 0.000 0.281 200 E C -0.752 176.015 176.600 0.279 0.000 1.027 200 E CA -0.544 56.048 56.400 0.319 0.000 0.838 200 E CB 0.886 30.861 29.700 0.458 0.000 1.066 200 E HN 0.411 nan 8.360 nan 0.000 0.401 201 V N 1.592 121.635 119.914 0.215 0.000 3.156 201 V HA 0.610 4.729 4.120 -0.002 0.000 0.311 201 V C -0.698 175.475 176.094 0.131 0.000 1.208 201 V CA -1.042 61.362 62.300 0.173 0.000 1.063 201 V CB 1.870 33.789 31.823 0.160 0.000 1.098 201 V HN 0.528 nan 8.190 nan 0.000 0.452 202 I N 1.902 122.527 120.570 0.092 0.000 2.418 202 I HA 0.498 4.666 4.170 -0.002 0.000 0.287 202 I C -0.512 175.613 176.117 0.013 0.000 1.008 202 I CA -0.414 60.932 61.300 0.076 0.000 1.104 202 I CB 1.614 39.664 38.000 0.084 0.000 1.264 202 I HN 0.586 nan 8.210 nan 0.000 0.438 203 I N 6.519 127.102 120.570 0.023 0.000 2.342 203 I HA 0.146 4.314 4.170 -0.002 0.000 0.291 203 I C 1.163 177.309 176.117 0.048 0.000 1.010 203 I CA -0.232 61.043 61.300 -0.042 0.000 1.308 203 I CB 1.549 39.503 38.000 -0.077 0.000 1.400 203 I HN 0.488 nan 8.210 nan 0.000 0.488 204 V N 2.715 122.622 119.914 -0.012 0.000 3.605 204 V HA 0.428 4.547 4.120 -0.002 0.000 0.284 204 V C 0.462 176.562 176.094 0.011 0.000 1.386 204 V CA -0.061 62.266 62.300 0.045 0.000 1.053 204 V CB -0.137 31.688 31.823 0.002 0.000 0.857 204 V HN 0.862 nan 8.190 nan 0.000 0.436 205 R N -0.338 120.081 120.500 -0.135 0.000 2.664 205 R HA 0.673 5.012 4.340 -0.002 0.000 0.260 205 R C -2.480 173.573 176.300 -0.412 0.000 1.062 205 R CA -0.362 55.570 56.100 -0.279 0.000 0.902 205 R CB 2.624 32.539 30.300 -0.641 0.000 1.258 205 R HN 0.052 nan 8.270 nan 0.000 0.465 206 V N 2.692 122.318 119.914 -0.480 0.000 2.638 206 V HA 0.483 4.602 4.120 -0.002 0.000 0.306 206 V C -0.752 175.249 176.094 -0.156 0.000 1.052 206 V CA -0.723 61.352 62.300 -0.375 0.000 0.885 206 V CB 1.934 33.385 31.823 -0.620 0.000 0.999 206 V HN 0.765 nan 8.190 nan 0.000 0.424 207 E N 4.074 124.246 120.200 -0.045 0.000 2.266 207 E HA 0.651 4.999 4.350 -0.002 0.000 0.268 207 E C -1.398 175.200 176.600 -0.003 0.000 0.879 207 E CA -0.739 55.657 56.400 -0.007 0.000 0.762 207 E CB 3.044 32.783 29.700 0.065 0.000 1.199 207 E HN 0.521 nan 8.360 nan 0.000 0.422 208 I N 3.012 123.583 120.570 0.002 0.000 2.439 208 I HA 0.187 4.356 4.170 -0.002 0.000 0.285 208 I C -0.404 175.734 176.117 0.036 0.000 1.021 208 I CA -0.662 60.649 61.300 0.019 0.000 1.091 208 I CB 1.337 39.338 38.000 0.001 0.000 1.242 208 I HN 0.540 nan 8.210 nan 0.000 0.439 209 N N 4.953 123.688 118.700 0.059 0.000 2.716 209 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 209 N C 0.950 176.485 175.510 0.041 0.000 1.033 209 N CA 1.467 54.551 53.050 0.057 0.000 0.727 209 N CB -0.767 37.755 38.487 0.059 0.000 0.950 209 N HN 1.141 nan 8.380 nan 0.000 0.541 210 G N -1.904 106.920 108.800 0.040 0.000 2.179 210 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.260 210 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.260 210 G C -0.241 174.672 174.900 0.022 0.000 0.977 210 G CA 0.452 45.576 45.100 0.039 0.000 0.641 210 G HN 0.464 nan 8.290 nan 0.000 0.533 211 Q N 0.767 120.574 119.800 0.012 0.000 2.325 211 Q HA 0.297 4.635 4.340 -0.002 0.000 0.262 211 Q C -0.833 175.158 176.000 -0.014 0.000 0.968 211 Q CA -0.642 55.159 55.803 -0.002 0.000 0.877 211 Q CB 1.693 30.431 28.738 -0.001 0.000 1.253 211 Q HN 0.379 nan 8.270 nan 0.000 0.448 212 D N 2.556 122.938 120.400 -0.030 0.000 2.425 212 D HA -0.047 4.592 4.640 -0.002 0.000 0.247 212 D C 0.864 177.158 176.300 -0.011 0.000 1.147 212 D CA -0.100 53.873 54.000 -0.045 0.000 0.879 212 D CB 1.086 41.846 40.800 -0.066 0.000 1.179 212 D HN 0.364 nan 8.370 nan 0.000 0.456 213 L N 3.758 124.991 121.223 0.016 0.000 2.275 213 L HA -0.101 4.237 4.340 -0.002 0.000 0.215 213 L C 1.539 178.444 176.870 0.058 0.000 1.119 213 L CA 1.244 56.117 54.840 0.055 0.000 0.790 213 L CB -0.681 41.451 42.059 0.123 0.000 0.919 213 L HN 0.717 nan 8.230 nan 0.000 0.443 214 K N -1.726 118.710 120.400 0.060 0.000 3.399 214 K HA -0.162 4.157 4.320 -0.002 0.000 0.298 214 K C -0.203 176.388 176.600 -0.015 0.000 1.326 214 K CA 0.753 57.047 56.287 0.011 0.000 0.874 214 K CB -1.346 31.151 32.500 -0.007 0.000 1.403 214 K HN 0.264 nan 8.250 nan 0.000 0.492 215 M N 0.209 119.796 119.600 -0.022 0.000 2.598 215 M HA 0.247 4.726 4.480 -0.002 0.000 0.317 215 M C 0.102 176.237 176.300 -0.276 0.000 1.201 215 M CA -0.891 54.306 55.300 -0.171 0.000 0.971 215 M CB 0.997 33.438 32.600 -0.264 0.000 1.657 215 M HN 0.015 nan 8.290 nan 0.000 0.470 216 D N 1.396 121.644 120.400 -0.253 0.000 2.520 216 D HA -0.046 4.593 4.640 -0.002 0.000 0.243 216 D C 1.136 177.183 176.300 -0.421 0.000 1.160 216 D CA 0.069 53.925 54.000 -0.240 0.000 0.877 216 D CB 0.912 41.608 40.800 -0.173 0.000 1.150 216 D HN 0.869 nan 8.370 nan 0.000 0.494 217 c N 4.262 122.689 118.600 -0.288 0.000 2.419 217 c HA -0.049 4.520 4.570 -0.002 0.000 0.281 217 c C 2.114 176.122 174.090 -0.136 0.000 1.336 217 c CA 0.075 56.257 56.329 -0.245 0.000 1.770 217 c CB -0.461 42.090 42.510 0.067 0.000 1.929 217 c HN 0.615 nan 8.230 nan 0.000 0.509 218 K N 0.957 121.313 120.400 -0.073 0.000 2.160 218 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 218 K C 2.078 178.703 176.600 0.041 0.000 1.047 218 K CA 1.688 58.002 56.287 0.046 0.000 0.930 218 K CB -0.270 32.278 32.500 0.080 0.000 0.720 218 K HN 0.600 nan 8.250 nan 0.000 0.450 219 E N 0.344 120.460 120.200 -0.140 0.000 2.160 219 E HA -0.183 4.165 4.350 -0.002 0.000 0.195 219 E C 1.910 178.512 176.600 0.003 0.000 0.991 219 E CA 1.309 57.635 56.400 -0.124 0.000 0.810 219 E CB -0.343 29.202 29.700 -0.259 0.000 0.742 219 E HN 0.563 nan 8.360 nan 0.000 0.466 220 Y N 0.736 121.075 120.300 0.065 0.000 2.352 220 Y HA -0.068 4.480 4.550 -0.003 0.000 0.292 220 Y C 1.491 177.426 175.900 0.059 0.000 1.136 220 Y CA 0.453 58.580 58.100 0.045 0.000 1.227 220 Y CB 0.144 38.613 38.460 0.014 0.000 0.991 220 Y HN 0.009 nan 8.280 nan 0.000 0.545 221 N N -0.981 117.856 118.700 0.227 0.000 2.338 221 N HA -0.005 4.733 4.740 -0.002 0.000 0.251 221 N C -1.195 174.415 175.510 0.166 0.000 1.199 221 N CA -0.080 53.080 53.050 0.182 0.000 0.879 221 N CB 0.206 38.813 38.487 0.200 0.000 1.159 221 N HN 0.201 nan 8.380 nan 0.000 0.514 222 Y N 2.979 123.258 120.300 -0.036 0.000 2.404 222 Y HA 0.161 4.709 4.550 -0.002 0.000 0.344 222 Y C 0.745 176.501 175.900 -0.239 0.000 0.970 222 Y CA -1.108 56.836 58.100 -0.260 0.000 1.180 222 Y CB 0.493 38.803 38.460 -0.250 0.000 1.138 222 Y HN 0.027 nan 8.280 nan 0.000 0.510 223 D N 4.334 124.305 120.400 -0.715 0.000 2.369 223 D HA 0.092 4.731 4.640 -0.002 0.000 0.211 223 D C -0.410 175.864 176.300 -0.042 0.000 1.077 223 D CA 0.033 53.684 54.000 -0.580 0.000 0.842 223 D CB 0.286 40.744 40.800 -0.570 0.000 0.947 223 D HN 0.640 nan 8.370 nan 0.000 0.509 224 K N -1.802 118.578 120.400 -0.033 0.000 2.617 224 K HA 0.573 4.892 4.320 -0.002 0.000 0.293 224 K C -1.519 175.096 176.600 0.025 0.000 1.034 224 K CA -0.862 55.476 56.287 0.086 0.000 0.884 224 K CB 1.240 33.819 32.500 0.131 0.000 1.541 224 K HN -0.185 nan 8.250 nan 0.000 0.409 225 S N 0.745 116.484 115.700 0.064 0.000 2.557 225 S HA 0.636 5.105 4.470 -0.002 0.000 0.291 225 S C -0.630 173.998 174.600 0.048 0.000 1.116 225 S CA -0.853 57.370 58.200 0.039 0.000 0.992 225 S CB 0.613 63.854 63.200 0.068 0.000 1.028 225 S HN 0.571 nan 8.310 nan 0.000 0.484 226 I N -0.418 120.160 120.570 0.013 0.000 3.042 226 I HA 0.834 5.002 4.170 -0.002 0.000 0.310 226 I C -1.264 174.933 176.117 0.133 0.000 1.117 226 I CA -1.229 60.111 61.300 0.067 0.000 1.003 226 I CB 1.871 39.833 38.000 -0.064 0.000 1.228 226 I HN 0.261 nan 8.210 nan 0.000 0.443 227 V N 2.499 122.559 119.914 0.244 0.000 2.370 227 V HA 0.461 4.580 4.120 -0.002 0.000 0.283 227 V C -1.049 175.225 176.094 0.300 0.000 1.023 227 V CA 0.009 62.472 62.300 0.272 0.000 0.857 227 V CB 1.114 33.116 31.823 0.298 0.000 0.985 227 V HN 0.771 nan 8.190 nan 0.000 0.443 228 D N 2.680 123.205 120.400 0.209 0.000 2.386 228 D HA 0.227 4.866 4.640 -0.002 0.000 0.247 228 D C 0.915 177.283 176.300 0.113 0.000 1.336 228 D CA -0.070 54.026 54.000 0.160 0.000 0.976 228 D CB 2.024 42.892 40.800 0.112 0.000 1.257 228 D HN 0.472 nan 8.370 nan 0.000 0.570 229 S N 1.293 117.041 115.700 0.081 0.000 2.522 229 S HA 0.062 4.530 4.470 -0.002 0.000 0.227 229 S C 1.721 176.338 174.600 0.029 0.000 0.986 229 S CA 0.578 58.802 58.200 0.039 0.000 0.929 229 S CB 0.222 63.406 63.200 -0.026 0.000 0.769 229 S HN 0.384 nan 8.310 nan 0.000 0.529 230 G N 0.366 109.174 108.800 0.013 0.000 3.042 230 G HA2 0.304 4.263 3.960 -0.002 0.000 0.212 230 G HA3 0.304 4.263 3.960 -0.002 0.000 0.212 230 G C 0.072 174.969 174.900 -0.005 0.000 1.166 230 G CA -0.082 44.998 45.100 -0.033 0.000 0.767 230 G HN 0.462 nan 8.290 nan 0.000 0.546 231 T N 0.118 114.694 114.554 0.036 0.000 2.823 231 T HA 0.367 4.716 4.350 -0.002 0.000 0.279 231 T C 1.370 176.106 174.700 0.059 0.000 0.998 231 T CA -0.366 61.757 62.100 0.040 0.000 0.994 231 T CB 1.967 70.857 68.868 0.037 0.000 0.960 231 T HN -0.019 nan 8.240 nan 0.000 0.448 232 T N 3.015 117.602 114.554 0.056 0.000 2.701 232 T HA -0.029 4.319 4.350 -0.002 0.000 0.263 232 T C 1.088 175.823 174.700 0.059 0.000 1.040 232 T CA 1.007 63.149 62.100 0.070 0.000 1.147 232 T CB -0.100 68.802 68.868 0.058 0.000 0.865 232 T HN 0.389 nan 8.240 nan 0.000 0.426 233 N N 0.802 119.520 118.700 0.030 0.000 2.413 233 N HA 0.406 5.145 4.740 -0.002 0.000 0.266 233 N C -0.811 174.706 175.510 0.012 0.000 1.238 233 N CA -0.802 52.251 53.050 0.005 0.000 0.972 233 N CB 0.279 38.746 38.487 -0.032 0.000 1.210 233 N HN 0.075 nan 8.380 nan 0.000 0.547 234 L N 1.220 122.438 121.223 -0.008 0.000 2.315 234 L HA 0.287 4.625 4.340 -0.002 0.000 0.283 234 L C -0.320 176.537 176.870 -0.022 0.000 1.089 234 L CA 0.117 54.952 54.840 -0.008 0.000 0.833 234 L CB -0.224 41.825 42.059 -0.017 0.000 1.170 234 L HN 0.365 nan 8.230 nan 0.000 0.442 235 R N 6.163 126.654 120.500 -0.015 0.000 2.445 235 R HA 0.692 5.030 4.340 -0.002 0.000 0.308 235 R C -1.246 175.053 176.300 -0.001 0.000 0.961 235 R CA -0.763 55.320 56.100 -0.028 0.000 0.862 235 R CB 1.454 31.724 30.300 -0.050 0.000 1.144 235 R HN 0.589 nan 8.270 nan 0.000 0.447 236 L N 3.615 124.858 121.223 0.032 0.000 2.362 236 L HA 0.520 4.858 4.340 -0.002 0.000 0.271 236 L C -2.347 174.576 176.870 0.087 0.000 1.002 236 L CA -2.743 52.154 54.840 0.093 0.000 0.818 236 L CB 2.425 44.599 42.059 0.192 0.000 1.298 236 L HN 0.272 nan 8.230 nan 0.000 0.420 237 P HA -0.010 nan 4.420 nan 0.000 0.267 237 P C 0.269 177.659 177.300 0.150 0.000 1.200 237 P CA -0.151 63.008 63.100 0.098 0.000 0.772 237 P CB 0.684 32.474 31.700 0.150 0.000 0.855 238 K N 3.139 123.616 120.400 0.128 0.000 2.052 238 K HA -0.282 4.037 4.320 -0.002 0.000 0.215 238 K C 1.408 178.118 176.600 0.183 0.000 1.053 238 K CA 2.114 58.497 56.287 0.160 0.000 0.934 238 K CB -0.180 32.386 32.500 0.110 0.000 0.717 238 K HN 0.257 nan 8.250 nan 0.000 0.450 239 K N -0.052 120.425 120.400 0.128 0.000 2.097 239 K HA -0.104 4.214 4.320 -0.002 0.000 0.206 239 K C 2.008 178.662 176.600 0.091 0.000 1.049 239 K CA 1.524 57.860 56.287 0.081 0.000 0.933 239 K CB 0.022 32.538 32.500 0.026 0.000 0.717 239 K HN 0.021 nan 8.250 nan 0.000 0.442 240 V N 0.744 120.737 119.914 0.132 0.000 2.379 240 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 240 V C 1.891 178.068 176.094 0.138 0.000 1.044 240 V CA 1.385 63.776 62.300 0.152 0.000 1.036 240 V CB -0.529 31.430 31.823 0.225 0.000 0.664 240 V HN 0.218 nan 8.190 nan 0.000 0.453 241 F N 1.643 121.622 119.950 0.049 0.000 2.091 241 F HA -0.232 4.293 4.527 -0.002 0.000 0.299 241 F C 2.295 178.114 175.800 0.032 0.000 1.103 241 F CA 2.298 60.323 58.000 0.043 0.000 1.228 241 F CB -0.206 38.823 39.000 0.048 0.000 0.984 241 F HN 0.195 nan 8.300 nan 0.000 0.477 242 E N 0.070 120.254 120.200 -0.027 0.000 2.072 242 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 242 E C 2.378 178.870 176.600 -0.180 0.000 0.985 242 E CA 1.031 57.342 56.400 -0.147 0.000 0.801 242 E CB -0.427 29.279 29.700 0.010 0.000 0.750 242 E HN 0.493 nan 8.360 nan 0.000 0.452 243 A N 1.260 124.025 122.820 -0.092 0.000 1.902 243 A HA -0.140 4.178 4.320 -0.002 0.000 0.217 243 A C 2.358 179.867 177.584 -0.125 0.000 1.181 243 A CA 1.767 53.754 52.037 -0.082 0.000 0.623 243 A CB -0.737 18.254 19.000 -0.016 0.000 0.818 243 A HN 0.305 nan 8.150 nan 0.000 0.443 244 A N -0.565 122.172 122.820 -0.138 0.000 1.873 244 A HA 0.016 4.334 4.320 -0.002 0.000 0.215 244 A C 2.234 179.673 177.584 -0.242 0.000 1.186 244 A CA 1.753 53.699 52.037 -0.152 0.000 0.616 244 A CB -1.017 17.916 19.000 -0.112 0.000 0.823 244 A HN 0.398 nan 8.150 nan 0.000 0.442 245 V N 0.372 120.034 119.914 -0.420 0.000 2.287 245 V HA -0.315 3.803 4.120 -0.002 0.000 0.248 245 V C 2.534 178.295 176.094 -0.556 0.000 1.053 245 V CA 2.470 64.420 62.300 -0.583 0.000 1.027 245 V CB -0.722 30.611 31.823 -0.817 0.000 0.646 245 V HN 0.637 nan 8.190 nan 0.000 0.447 246 K N -0.119 120.044 120.400 -0.395 0.000 2.020 246 K HA -0.257 4.061 4.320 -0.002 0.000 0.212 246 K C 2.559 179.026 176.600 -0.221 0.000 1.050 246 K CA 2.030 58.145 56.287 -0.286 0.000 0.929 246 K CB -0.415 31.971 32.500 -0.189 0.000 0.714 246 K HN 0.422 nan 8.250 nan 0.000 0.443 247 S N 0.548 116.146 115.700 -0.169 0.000 2.359 247 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 247 S C 1.940 176.484 174.600 -0.093 0.000 1.035 247 S CA 1.381 59.517 58.200 -0.106 0.000 1.018 247 S CB -0.258 62.901 63.200 -0.069 0.000 0.876 247 S HN 0.334 nan 8.310 nan 0.000 0.448 248 I N 0.776 121.269 120.570 -0.128 0.000 2.394 248 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 248 I C 2.581 178.655 176.117 -0.071 0.000 1.136 248 I CA 1.120 62.404 61.300 -0.026 0.000 1.425 248 I CB -0.196 37.837 38.000 0.055 0.000 1.079 248 I HN 0.242 nan 8.210 nan 0.000 0.425 249 K N 0.827 121.017 120.400 -0.351 0.000 2.025 249 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 249 K C 2.300 178.874 176.600 -0.044 0.000 1.049 249 K CA 1.402 57.527 56.287 -0.269 0.000 0.933 249 K CB -0.261 31.950 32.500 -0.483 0.000 0.714 249 K HN 0.286 nan 8.250 nan 0.000 0.438 250 A N 1.208 123.982 122.820 -0.077 0.000 1.892 250 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 250 A C 2.324 179.906 177.584 -0.004 0.000 1.188 250 A CA 2.157 54.173 52.037 -0.034 0.000 0.631 250 A CB -0.909 18.063 19.000 -0.046 0.000 0.822 250 A HN 0.377 nan 8.150 nan 0.000 0.447 251 A N -0.210 122.613 122.820 0.005 0.000 1.969 251 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 251 A C 2.192 179.768 177.584 -0.014 0.000 1.169 251 A CA 2.047 54.092 52.037 0.012 0.000 0.635 251 A CB -0.597 18.434 19.000 0.052 0.000 0.810 251 A HN 1.082 nan 8.150 nan 0.000 0.445 252 S N -0.397 115.313 115.700 0.017 0.000 2.568 252 S HA 0.078 4.547 4.470 -0.002 0.000 0.232 252 S C 1.184 175.857 174.600 0.122 0.000 0.975 252 S CA 0.560 58.752 58.200 -0.012 0.000 0.949 252 S CB -0.430 62.752 63.200 -0.028 0.000 0.829 252 S HN 0.709 nan 8.310 nan 0.000 0.479 253 S N 0.353 116.105 115.700 0.086 0.000 2.653 253 S HA -0.022 4.447 4.470 -0.002 0.000 0.233 253 S C 1.259 175.874 174.600 0.026 0.000 0.970 253 S CA 0.815 59.063 58.200 0.081 0.000 0.947 253 S CB -0.778 62.448 63.200 0.044 0.000 0.771 253 S HN 0.467 nan 8.310 nan 0.000 0.538 254 T N 1.275 115.827 114.554 -0.004 0.000 3.100 254 T HA 0.206 4.554 4.350 -0.002 0.000 0.253 254 T C 0.171 174.834 174.700 -0.063 0.000 1.118 254 T CA 0.153 62.231 62.100 -0.036 0.000 1.058 254 T CB -0.034 68.801 68.868 -0.054 0.000 0.953 254 T HN 0.556 nan 8.240 nan 0.000 0.515 255 E N 0.889 121.038 120.200 -0.084 0.000 2.393 255 E HA 0.446 4.794 4.350 -0.002 0.000 0.273 255 E C -1.408 174.976 176.600 -0.359 0.000 0.918 255 E CA -0.983 55.282 56.400 -0.225 0.000 0.773 255 E CB 1.913 31.452 29.700 -0.269 0.000 1.275 255 E HN 0.076 nan 8.360 nan 0.000 0.451 256 K N 0.737 120.849 120.400 -0.480 0.000 2.244 256 K HA 0.590 4.908 4.320 -0.002 0.000 0.260 256 K C -1.107 175.139 176.600 -0.589 0.000 0.951 256 K CA -0.330 55.752 56.287 -0.341 0.000 0.826 256 K CB 0.688 33.094 32.500 -0.156 0.000 1.108 256 K HN 0.268 nan 8.250 nan 0.000 0.433 257 F N 2.506 122.457 119.950 0.002 0.000 2.529 257 F HA 0.346 4.872 4.527 -0.002 0.000 0.320 257 F C -1.289 174.481 175.800 -0.051 0.000 1.118 257 F CA -1.977 55.930 58.000 -0.155 0.000 0.915 257 F CB 1.668 40.480 39.000 -0.314 0.000 1.161 257 F HN 0.447 nan 8.300 nan 0.000 0.445 258 P HA -0.316 nan 4.420 nan 0.000 0.220 258 P C 0.446 177.851 177.300 0.174 0.000 0.885 258 P CA 2.943 66.098 63.100 0.092 0.000 1.045 258 P CB 0.202 31.955 31.700 0.089 0.000 0.724 259 D N -7.113 113.434 120.400 0.244 0.000 1.599 259 D HA -0.091 4.547 4.640 -0.002 0.000 0.261 259 D C 1.553 178.021 176.300 0.280 0.000 0.484 259 D CA 1.003 55.187 54.000 0.305 0.000 1.053 259 D CB -1.699 39.226 40.800 0.209 0.000 1.466 259 D HN 0.385 nan 8.370 nan 0.000 0.808 260 G N 0.054 108.972 108.800 0.196 0.000 2.650 260 G HA2 0.069 4.028 3.960 -0.002 0.000 0.214 260 G HA3 0.069 4.028 3.960 -0.002 0.000 0.214 260 G C 1.250 176.242 174.900 0.152 0.000 1.136 260 G CA 0.858 46.057 45.100 0.165 0.000 0.789 260 G HN 0.305 nan 8.290 nan 0.000 0.536 261 F N 0.724 120.654 119.950 -0.034 0.000 2.091 261 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 261 F C 2.055 177.748 175.800 -0.178 0.000 1.103 261 F CA 1.346 59.230 58.000 -0.193 0.000 1.228 261 F CB -0.287 38.448 39.000 -0.442 0.000 0.984 261 F HN 0.257 nan 8.300 nan 0.000 0.477 262 W N 0.184 121.409 121.300 -0.123 0.000 2.699 262 W HA 0.039 4.697 4.660 -0.003 0.000 0.249 262 W C 1.529 178.150 176.519 0.171 0.000 1.280 262 W CA 0.188 57.384 57.345 -0.248 0.000 1.345 262 W CB -0.252 29.128 29.460 -0.133 0.000 1.128 262 W HN 0.010 nan 8.180 nan 0.000 0.642 263 L N -0.010 121.398 121.223 0.309 0.000 2.640 263 L HA 0.370 4.709 4.340 -0.002 0.000 0.230 263 L C 1.850 178.816 176.870 0.160 0.000 1.123 263 L CA 0.539 55.538 54.840 0.265 0.000 0.900 263 L CB -0.409 41.768 42.059 0.197 0.000 1.146 263 L HN 0.168 nan 8.230 nan 0.000 0.484 264 G N 0.220 109.091 108.800 0.117 0.000 2.179 264 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.260 264 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.260 264 G C 0.801 175.736 174.900 0.058 0.000 0.977 264 G CA 0.639 45.776 45.100 0.061 0.000 0.641 264 G HN 0.507 nan 8.290 nan 0.000 0.533 265 E N -0.206 120.039 120.200 0.074 0.000 2.122 265 E HA 0.040 4.388 4.350 -0.002 0.000 0.190 265 E C 1.183 177.831 176.600 0.079 0.000 0.977 265 E CA 0.759 57.203 56.400 0.074 0.000 0.820 265 E CB 0.060 29.808 29.700 0.080 0.000 0.770 265 E HN 0.736 nan 8.360 nan 0.000 0.462 266 Q N 0.795 120.659 119.800 0.107 0.000 2.348 266 Q HA 0.507 4.845 4.340 -0.002 0.000 0.271 266 Q C -0.602 175.512 176.000 0.189 0.000 1.067 266 Q CA -0.544 55.330 55.803 0.119 0.000 0.839 266 Q CB 2.301 31.105 28.738 0.110 0.000 1.354 266 Q HN 0.033 nan 8.270 nan 0.000 0.447 267 L N 1.267 122.567 121.223 0.129 0.000 2.379 267 L HA 0.585 4.924 4.340 -0.002 0.000 0.269 267 L C -0.049 176.841 176.870 0.035 0.000 1.084 267 L CA -1.176 53.749 54.840 0.142 0.000 0.802 267 L CB 0.957 43.047 42.059 0.051 0.000 1.175 267 L HN 0.394 nan 8.230 nan 0.000 0.448 268 V N -1.377 118.520 119.914 -0.029 0.000 2.547 268 V HA 0.629 4.747 4.120 -0.002 0.000 0.299 268 V C -0.268 175.572 176.094 -0.423 0.000 1.040 268 V CA -0.672 61.389 62.300 -0.399 0.000 0.913 268 V CB 1.411 32.770 31.823 -0.773 0.000 0.992 268 V HN 0.851 nan 8.190 nan 0.000 0.449 269 c N 3.798 122.024 118.600 -0.623 0.000 2.707 269 c HA 0.833 5.402 4.570 -0.002 0.000 0.313 269 c C -0.802 172.904 174.090 -0.640 0.000 1.209 269 c CA -0.449 55.624 56.329 -0.426 0.000 1.635 269 c CB 1.530 43.905 42.510 -0.225 0.000 2.206 269 c HN 0.991 nan 8.230 nan 0.000 0.485 270 W N 1.267 122.577 121.300 0.017 0.000 3.167 270 W HA 0.350 5.008 4.660 -0.003 0.000 0.324 270 W C -0.925 175.594 176.519 0.000 0.000 1.230 270 W CA -0.443 56.900 57.345 -0.003 0.000 1.184 270 W CB 1.312 30.767 29.460 -0.009 0.000 1.414 270 W HN 0.680 nan 8.180 nan 0.000 0.551 271 Q N 1.000 120.927 119.800 0.211 0.000 2.337 271 Q HA 0.370 4.708 4.340 -0.002 0.000 0.270 271 Q C 0.276 176.352 176.000 0.125 0.000 1.002 271 Q CA -0.081 55.794 55.803 0.120 0.000 0.888 271 Q CB 0.495 29.279 28.738 0.077 0.000 1.222 271 Q HN 0.385 nan 8.270 nan 0.000 0.400 272 A N 2.270 125.146 122.820 0.094 0.000 2.515 272 A HA 0.340 4.659 4.320 -0.002 0.000 0.276 272 A C 1.305 178.946 177.584 0.095 0.000 1.104 272 A CA 0.770 52.865 52.037 0.096 0.000 0.822 272 A CB -1.396 17.644 19.000 0.066 0.000 1.016 272 A HN 1.397 nan 8.150 nan 0.000 0.530 273 G N 1.496 110.365 108.800 0.115 0.000 2.205 273 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.180 273 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.180 273 G C 0.798 175.731 174.900 0.057 0.000 1.004 273 G CA 0.717 45.874 45.100 0.096 0.000 0.670 273 G HN 1.928 nan 8.290 nan 0.000 0.496 274 T N -0.822 113.757 114.554 0.041 0.000 3.134 274 T HA 0.378 4.726 4.350 -0.002 0.000 0.260 274 T C 0.865 175.418 174.700 -0.245 0.000 1.027 274 T CA 0.948 63.027 62.100 -0.034 0.000 0.913 274 T CB 0.183 69.068 68.868 0.027 0.000 1.046 274 T HN 0.331 nan 8.240 nan 0.000 0.553 275 T N 5.977 120.326 114.554 -0.342 0.000 2.822 275 T HA 0.160 4.509 4.350 -0.002 0.000 0.288 275 T C -2.286 171.838 174.700 -0.959 0.000 0.991 275 T CA -0.482 61.043 62.100 -0.958 0.000 1.176 275 T CB 0.560 68.711 68.868 -1.195 0.000 0.951 275 T HN 0.278 nan 8.240 nan 0.000 0.526 276 P HA 0.169 nan 4.420 nan 0.000 0.231 276 P C 0.118 177.251 177.300 -0.278 0.000 1.811 276 P CA -0.453 62.332 63.100 -0.524 0.000 1.051 276 P CB -0.180 31.222 31.700 -0.497 0.000 1.951 277 W N 2.066 123.308 121.300 -0.095 0.000 2.350 277 W HA -0.225 4.433 4.660 -0.002 0.000 0.289 277 W C 2.239 178.812 176.519 0.090 0.000 1.215 277 W CA 0.908 58.264 57.345 0.018 0.000 1.236 277 W CB -0.784 28.655 29.460 -0.034 0.000 1.130 277 W HN 0.272 nan 8.180 nan 0.000 0.541 278 N N 2.166 121.009 118.700 0.239 0.000 2.272 278 N HA -0.206 4.532 4.740 -0.002 0.000 0.185 278 N C 1.284 176.828 175.510 0.057 0.000 1.014 278 N CA 2.125 55.248 53.050 0.122 0.000 0.870 278 N CB -1.293 37.207 38.487 0.022 0.000 0.975 278 N HN 0.453 nan 8.380 nan 0.000 0.433 279 I N -4.481 116.067 120.570 -0.037 0.000 3.578 279 I HA 0.285 4.453 4.170 -0.002 0.000 0.295 279 I C -0.227 175.765 176.117 -0.208 0.000 1.280 279 I CA -0.320 60.879 61.300 -0.169 0.000 1.347 279 I CB -0.355 37.469 38.000 -0.292 0.000 1.051 279 I HN -0.253 nan 8.210 nan 0.000 0.460 280 F N 4.315 124.369 119.950 0.173 0.000 2.410 280 F HA 0.521 5.046 4.527 -0.002 0.000 0.349 280 F C -1.961 173.997 175.800 0.263 0.000 1.117 280 F CA -2.569 55.594 58.000 0.271 0.000 1.104 280 F CB 0.603 39.782 39.000 0.300 0.000 1.122 280 F HN -0.132 nan 8.300 nan 0.000 0.483 281 P HA 0.159 nan 4.420 nan 0.000 0.276 281 P C -0.677 176.834 177.300 0.351 0.000 1.252 281 P CA -0.305 62.977 63.100 0.305 0.000 0.802 281 P CB 1.384 33.214 31.700 0.216 0.000 1.035 282 V N -1.050 118.999 119.914 0.225 0.000 2.834 282 V HA 0.439 4.557 4.120 -0.002 0.000 0.301 282 V C 0.171 176.364 176.094 0.165 0.000 1.066 282 V CA -0.459 61.963 62.300 0.204 0.000 1.052 282 V CB 0.153 32.048 31.823 0.121 0.000 1.021 282 V HN 0.271 nan 8.190 nan 0.000 0.480 283 I N 3.002 123.663 120.570 0.151 0.000 2.389 283 I HA 0.430 4.598 4.170 -0.002 0.000 0.288 283 I C -0.053 176.061 176.117 -0.005 0.000 0.999 283 I CA -0.198 61.133 61.300 0.051 0.000 1.129 283 I CB 1.872 39.874 38.000 0.005 0.000 1.288 283 I HN 0.672 nan 8.210 nan 0.000 0.444 284 S N 7.236 122.904 115.700 -0.053 0.000 2.433 284 S HA 0.580 5.048 4.470 -0.002 0.000 0.310 284 S C -0.299 174.189 174.600 -0.186 0.000 1.097 284 S CA -0.626 57.476 58.200 -0.164 0.000 1.103 284 S CB 1.032 64.105 63.200 -0.213 0.000 0.992 284 S HN 0.362 nan 8.310 nan 0.000 0.469 285 L N 3.945 124.990 121.223 -0.297 0.000 2.265 285 L HA 0.437 4.776 4.340 -0.002 0.000 0.289 285 L C -1.083 175.493 176.870 -0.490 0.000 1.033 285 L CA -0.782 53.865 54.840 -0.322 0.000 0.814 285 L CB 0.212 42.073 42.059 -0.331 0.000 1.203 285 L HN 0.601 nan 8.230 nan 0.000 0.423 286 Y N 4.057 124.058 120.300 -0.498 0.000 2.365 286 Y HA 0.377 4.925 4.550 -0.003 0.000 0.340 286 Y C 0.255 175.818 175.900 -0.561 0.000 1.016 286 Y CA -0.321 57.444 58.100 -0.559 0.000 1.196 286 Y CB 0.650 38.826 38.460 -0.474 0.000 1.167 286 Y HN 0.385 nan 8.280 nan 0.000 0.509 287 L N 4.417 125.203 121.223 -0.729 0.000 2.322 287 L HA 0.430 4.769 4.340 -0.002 0.000 0.279 287 L C 0.236 176.825 176.870 -0.469 0.000 1.036 287 L CA -0.876 53.554 54.840 -0.683 0.000 0.807 287 L CB 1.374 42.818 42.059 -1.025 0.000 1.226 287 L HN 0.616 nan 8.230 nan 0.000 0.433 288 M N 1.788 121.287 119.600 -0.168 0.000 2.252 288 M HA 0.153 4.632 4.480 -0.002 0.000 0.348 288 M C 0.627 176.992 176.300 0.108 0.000 1.334 288 M CA 0.167 55.463 55.300 -0.007 0.000 1.071 288 M CB 0.633 33.259 32.600 0.044 0.000 1.763 288 M HN 0.714 nan 8.290 nan 0.000 0.452 289 G N 3.470 112.389 108.800 0.198 0.000 2.606 289 G HA2 0.113 4.072 3.960 -0.002 0.000 0.252 289 G HA3 0.113 4.072 3.960 -0.002 0.000 0.252 289 G C 0.265 175.313 174.900 0.248 0.000 1.206 289 G CA -0.475 44.828 45.100 0.338 0.000 0.861 289 G HN 0.935 nan 8.290 nan 0.000 0.561 290 E N -1.122 119.228 120.200 0.251 0.000 2.160 290 E HA -0.078 4.270 4.350 -0.002 0.000 0.195 290 E C 0.425 177.101 176.600 0.127 0.000 0.991 290 E CA 0.689 57.187 56.400 0.162 0.000 0.810 290 E CB 0.068 29.843 29.700 0.126 0.000 0.742 290 E HN 0.116 nan 8.360 nan 0.000 0.466 291 V N 0.897 120.900 119.914 0.147 0.000 2.604 291 V HA 0.033 4.152 4.120 -0.002 0.000 0.305 291 V C 1.036 177.221 176.094 0.152 0.000 1.043 291 V CA -0.169 62.205 62.300 0.124 0.000 0.888 291 V CB 1.784 33.670 31.823 0.104 0.000 0.995 291 V HN 0.189 nan 8.190 nan 0.000 0.429 292 T N -0.528 114.099 114.554 0.121 0.000 3.148 292 T HA -0.042 4.306 4.350 -0.002 0.000 0.253 292 T C 0.956 175.734 174.700 0.130 0.000 1.134 292 T CA 0.781 62.954 62.100 0.123 0.000 1.051 292 T CB -0.421 68.499 68.868 0.088 0.000 0.959 292 T HN 0.696 nan 8.240 nan 0.000 0.525 293 N N 0.741 119.519 118.700 0.131 0.000 2.270 293 N HA 0.058 4.797 4.740 -0.002 0.000 0.198 293 N C 0.743 176.365 175.510 0.186 0.000 1.117 293 N CA -0.218 52.913 53.050 0.134 0.000 0.845 293 N CB -0.025 38.518 38.487 0.094 0.000 0.980 293 N HN 0.510 nan 8.380 nan 0.000 0.486 294 Q N 0.059 120.011 119.800 0.253 0.000 2.155 294 Q HA 0.304 4.643 4.340 -0.002 0.000 0.273 294 Q C -0.553 175.758 176.000 0.517 0.000 0.857 294 Q CA -0.324 55.727 55.803 0.414 0.000 1.116 294 Q CB 0.854 29.818 28.738 0.377 0.000 1.209 294 Q HN 0.171 nan 8.270 nan 0.000 0.460 295 S N 0.815 116.734 115.700 0.365 0.000 2.634 295 S HA 0.608 5.076 4.470 -0.002 0.000 0.261 295 S C -0.224 174.572 174.600 0.327 0.000 1.271 295 S CA -0.363 58.035 58.200 0.330 0.000 0.985 295 S CB 0.397 63.700 63.200 0.172 0.000 0.968 295 S HN 0.374 nan 8.310 nan 0.000 0.568 296 F N -1.581 118.358 119.950 -0.018 0.000 2.713 296 F HA 0.730 5.255 4.527 -0.003 0.000 0.311 296 F C -0.874 174.640 175.800 -0.476 0.000 1.141 296 F CA -1.476 56.355 58.000 -0.281 0.000 0.939 296 F CB 1.280 39.916 39.000 -0.605 0.000 1.325 296 F HN 0.599 nan 8.300 nan 0.000 0.453 297 R N 2.655 122.796 120.500 -0.599 0.000 2.711 297 R HA 0.859 5.198 4.340 -0.002 0.000 0.284 297 R C -1.343 174.616 176.300 -0.570 0.000 0.968 297 R CA -0.894 54.605 56.100 -1.001 0.000 0.924 297 R CB 2.476 31.675 30.300 -1.834 0.000 1.162 297 R HN 0.984 nan 8.270 nan 0.000 0.465 298 I N -0.434 119.768 120.570 -0.614 0.000 2.441 298 I HA 0.495 4.663 4.170 -0.002 0.000 0.295 298 I C -1.088 174.864 176.117 -0.276 0.000 0.994 298 I CA -0.773 60.227 61.300 -0.501 0.000 1.144 298 I CB 2.436 39.875 38.000 -0.935 0.000 1.314 298 I HN 0.523 nan 8.210 nan 0.000 0.445 299 T N 7.474 122.027 114.554 -0.002 0.000 2.807 299 T HA 0.620 4.969 4.350 -0.002 0.000 0.279 299 T C -0.206 174.623 174.700 0.216 0.000 0.993 299 T CA -0.415 61.714 62.100 0.048 0.000 0.970 299 T CB 1.612 70.495 68.868 0.025 0.000 0.950 299 T HN 0.672 nan 8.240 nan 0.000 0.441 300 I N 1.397 122.067 120.570 0.166 0.000 2.530 300 I HA 0.680 4.849 4.170 -0.002 0.000 0.297 300 I C -0.991 175.225 176.117 0.165 0.000 1.011 300 I CA -1.147 60.269 61.300 0.195 0.000 1.107 300 I CB 1.175 39.319 38.000 0.240 0.000 1.285 300 I HN 0.453 nan 8.210 nan 0.000 0.436 301 L N 6.123 127.382 121.223 0.059 0.000 2.399 301 L HA 0.491 4.830 4.340 -0.002 0.000 0.265 301 L C -1.312 175.429 176.870 -0.215 0.000 1.089 301 L CA -1.774 53.043 54.840 -0.039 0.000 0.802 301 L CB 1.102 43.066 42.059 -0.160 0.000 1.180 301 L HN 0.486 nan 8.230 nan 0.000 0.454 302 P HA -0.193 nan 4.420 nan 0.000 0.218 302 P C 0.913 177.798 177.300 -0.692 0.000 1.146 302 P CA 1.221 63.765 63.100 -0.928 0.000 0.813 302 P CB 0.269 31.833 31.700 -0.226 0.000 0.778 303 Q N -0.208 119.155 119.800 -0.728 0.000 2.297 303 Q HA -0.157 4.181 4.340 -0.002 0.000 0.208 303 Q C 2.386 178.198 176.000 -0.313 0.000 0.981 303 Q CA 1.519 56.873 55.803 -0.747 0.000 0.876 303 Q CB -0.666 27.576 28.738 -0.826 0.000 0.921 303 Q HN 0.469 nan 8.270 nan 0.000 0.446 304 Q N -1.331 118.320 119.800 -0.249 0.000 2.123 304 Q HA -0.082 4.256 4.340 -0.002 0.000 0.196 304 Q C 1.234 177.252 176.000 0.029 0.000 0.958 304 Q CA 1.156 56.919 55.803 -0.066 0.000 0.841 304 Q CB 0.122 28.861 28.738 0.002 0.000 0.915 304 Q HN 0.692 nan 8.270 nan 0.000 0.455 305 Y N -1.768 118.550 120.300 0.030 0.000 2.462 305 Y HA 0.366 4.915 4.550 -0.002 0.000 0.261 305 Y C 0.211 176.143 175.900 0.053 0.000 1.146 305 Y CA -0.249 57.857 58.100 0.011 0.000 1.283 305 Y CB 0.128 38.579 38.460 -0.016 0.000 1.090 305 Y HN -0.170 nan 8.280 nan 0.000 0.526 306 L N 3.390 124.622 121.223 0.014 0.000 2.321 306 L HA 0.435 4.774 4.340 -0.002 0.000 0.272 306 L C -0.200 176.859 176.870 0.316 0.000 1.050 306 L CA -0.321 54.622 54.840 0.173 0.000 0.893 306 L CB 0.708 42.752 42.059 -0.024 0.000 1.272 306 L HN 0.096 nan 8.230 nan 0.000 0.435 307 R N 4.223 124.907 120.500 0.305 0.000 2.340 307 R HA 0.299 4.637 4.340 -0.002 0.000 0.300 307 R C -2.258 174.237 176.300 0.326 0.000 1.069 307 R CA -1.595 54.670 56.100 0.275 0.000 0.984 307 R CB 0.936 31.332 30.300 0.161 0.000 1.003 307 R HN 0.256 nan 8.270 nan 0.000 0.459 308 P HA 0.054 nan 4.420 nan 0.000 0.276 308 P C -0.777 176.510 177.300 -0.022 0.000 1.235 308 P CA -0.071 63.045 63.100 0.028 0.000 0.772 308 P CB 1.069 32.804 31.700 0.058 0.000 0.871 309 V N 3.933 123.786 119.914 -0.102 0.000 2.487 309 V HA 0.193 4.311 4.120 -0.002 0.000 0.298 309 V C 0.871 176.914 176.094 -0.085 0.000 1.028 309 V CA -0.779 61.487 62.300 -0.057 0.000 0.860 309 V CB 1.340 33.150 31.823 -0.021 0.000 0.991 309 V HN 0.624 nan 8.190 nan 0.000 0.427 316 Q N -0.657 119.136 119.800 -0.011 0.000 2.282 316 Q HA 0.275 4.614 4.340 -0.002 0.000 0.206 316 Q C -0.473 175.529 176.000 0.003 0.000 0.878 316 Q CA -0.332 55.469 55.803 -0.003 0.000 0.944 316 Q CB 0.129 28.870 28.738 0.004 0.000 1.100 316 Q HN 0.336 nan 8.270 nan 0.000 0.509 317 D N 1.766 122.162 120.400 -0.007 0.000 2.371 317 D HA 0.135 4.774 4.640 -0.002 0.000 0.242 317 D C -0.661 175.635 176.300 -0.007 0.000 1.218 317 D CA 0.080 54.083 54.000 0.004 0.000 0.945 317 D CB 0.678 41.464 40.800 -0.022 0.000 1.137 317 D HN 0.056 nan 8.370 nan 0.000 0.464 318 D N 0.128 120.550 120.400 0.035 0.000 2.329 318 D HA 0.273 4.912 4.640 -0.002 0.000 0.232 318 D C -0.600 175.593 176.300 -0.179 0.000 1.088 318 D CA -0.161 53.811 54.000 -0.047 0.000 0.835 318 D CB 0.609 41.504 40.800 0.158 0.000 1.078 318 D HN 0.148 nan 8.370 nan 0.000 0.495 319 c N 2.873 121.210 118.600 -0.438 0.000 2.561 319 c HA 0.635 5.203 4.570 -0.002 0.000 0.319 319 c C -0.712 173.036 174.090 -0.571 0.000 1.198 319 c CA -0.786 55.335 56.329 -0.347 0.000 1.665 319 c CB 0.220 42.629 42.510 -0.169 0.000 2.258 319 c HN 0.529 nan 8.230 nan 0.000 0.493 320 Y N 0.814 121.180 120.300 0.109 0.000 2.504 320 Y HA 0.523 5.072 4.550 -0.003 0.000 0.344 320 Y C -0.002 176.032 175.900 0.224 0.000 1.023 320 Y CA -0.927 57.282 58.100 0.182 0.000 1.020 320 Y CB 1.418 40.027 38.460 0.247 0.000 1.282 320 Y HN 0.646 nan 8.280 nan 0.000 0.454 321 K N 1.317 121.913 120.400 0.327 0.000 2.118 321 K HA 0.609 4.928 4.320 -0.002 0.000 0.254 321 K C -1.276 175.460 176.600 0.227 0.000 0.961 321 K CA -0.715 55.726 56.287 0.257 0.000 0.876 321 K CB 1.640 34.221 32.500 0.136 0.000 1.077 321 K HN 0.480 nan 8.250 nan 0.000 0.440 322 F N 1.855 121.674 119.950 -0.219 0.000 2.472 322 F HA 0.366 4.892 4.527 -0.002 0.000 0.364 322 F C 0.121 175.903 175.800 -0.029 0.000 1.090 322 F CA -0.568 57.287 58.000 -0.241 0.000 1.188 322 F CB 0.966 39.484 39.000 -0.804 0.000 1.105 322 F HN 0.787 nan 8.300 nan 0.000 0.536 323 A N 7.667 130.301 122.820 -0.310 0.000 2.637 323 A HA 0.421 4.739 4.320 -0.002 0.000 0.293 323 A C -0.089 177.308 177.584 -0.310 0.000 1.216 323 A CA -0.289 51.634 52.037 -0.189 0.000 0.956 323 A CB -0.821 18.173 19.000 -0.009 0.000 1.174 323 A HN 0.616 nan 8.150 nan 0.000 0.525 324 I N 1.447 121.564 120.570 -0.755 0.000 2.377 324 I HA 0.472 4.641 4.170 -0.002 0.000 0.293 324 I C 0.283 176.286 176.117 -0.191 0.000 0.987 324 I CA -0.328 60.675 61.300 -0.494 0.000 1.185 324 I CB 2.059 39.704 38.000 -0.593 0.000 1.341 324 I HN 0.338 nan 8.210 nan 0.000 0.455 325 S N 4.272 119.942 115.700 -0.051 0.000 2.705 325 S HA 0.444 4.913 4.470 -0.002 0.000 0.280 325 S C -1.005 173.326 174.600 -0.449 0.000 1.174 325 S CA -0.938 57.112 58.200 -0.251 0.000 0.823 325 S CB 1.941 65.023 63.200 -0.196 0.000 1.162 325 S HN 0.639 nan 8.310 nan 0.000 0.487 326 Q N 0.288 119.632 119.800 -0.760 0.000 2.230 326 Q HA 0.631 4.970 4.340 -0.002 0.000 0.248 326 Q C -0.885 174.968 176.000 -0.246 0.000 0.915 326 Q CA -0.383 55.080 55.803 -0.566 0.000 0.900 326 Q CB 1.396 29.719 28.738 -0.691 0.000 1.229 326 Q HN 0.757 nan 8.270 nan 0.000 0.439 327 S N 0.559 116.174 115.700 -0.141 0.000 2.548 327 S HA 0.401 4.869 4.470 -0.002 0.000 0.286 327 S C -0.299 174.248 174.600 -0.087 0.000 1.098 327 S CA -0.311 57.828 58.200 -0.103 0.000 0.930 327 S CB 1.519 64.666 63.200 -0.088 0.000 1.070 327 S HN 0.686 nan 8.310 nan 0.000 0.480 328 S N 1.126 116.770 115.700 -0.093 0.000 2.663 328 S HA 0.175 4.643 4.470 -0.002 0.000 0.243 328 S C 0.583 175.081 174.600 -0.170 0.000 1.009 328 S CA 0.333 58.471 58.200 -0.103 0.000 0.988 328 S CB -0.191 62.972 63.200 -0.061 0.000 0.896 328 S HN 0.882 nan 8.310 nan 0.000 0.502 329 T N -2.392 112.055 114.554 -0.178 0.000 3.393 329 T HA 0.628 4.977 4.350 -0.002 0.000 0.298 329 T C 0.701 175.253 174.700 -0.247 0.000 1.004 329 T CA 0.050 62.020 62.100 -0.216 0.000 0.956 329 T CB 0.134 68.903 68.868 -0.165 0.000 1.182 329 T HN 1.368 nan 8.240 nan 0.000 0.497 330 G N 0.802 109.460 108.800 -0.237 0.000 2.497 330 G HA2 0.113 4.071 3.960 -0.002 0.000 0.686 330 G HA3 0.113 4.071 3.960 -0.002 0.000 0.686 330 G C -0.596 174.240 174.900 -0.106 0.000 1.288 330 G CA -0.702 44.288 45.100 -0.184 0.000 0.899 330 G HN 0.392 nan 8.290 nan 0.000 0.608 331 T N 0.104 114.628 114.554 -0.051 0.000 2.901 331 T HA 0.476 4.825 4.350 -0.002 0.000 0.301 331 T C 0.419 175.094 174.700 -0.042 0.000 1.012 331 T CA 0.124 62.213 62.100 -0.019 0.000 1.135 331 T CB 1.267 70.147 68.868 0.019 0.000 0.936 331 T HN 1.105 nan 8.240 nan 0.000 0.539 332 V N 5.013 124.909 119.914 -0.030 0.000 2.407 332 V HA 0.338 4.456 4.120 -0.002 0.000 0.291 332 V C -0.049 176.055 176.094 0.017 0.000 1.018 332 V CA -0.717 61.571 62.300 -0.020 0.000 0.842 332 V CB 1.517 33.319 31.823 -0.035 0.000 0.996 332 V HN 0.889 nan 8.190 nan 0.000 0.426 333 M N 4.586 124.215 119.600 0.048 0.000 2.435 333 M HA 0.421 4.900 4.480 -0.002 0.000 0.344 333 M C 0.885 177.248 176.300 0.107 0.000 1.329 333 M CA 0.100 55.446 55.300 0.077 0.000 1.320 333 M CB 0.708 33.368 32.600 0.100 0.000 1.309 333 M HN 0.819 nan 8.290 nan 0.000 0.451 334 G N 0.902 109.754 108.800 0.087 0.000 2.543 334 G HA2 0.512 4.471 3.960 -0.002 0.000 0.267 334 G HA3 0.512 4.471 3.960 -0.002 0.000 0.267 334 G C 0.875 175.843 174.900 0.114 0.000 1.406 334 G CA -0.059 45.096 45.100 0.093 0.000 1.048 334 G HN 0.710 nan 8.290 nan 0.000 0.548 335 A N -1.377 121.510 122.820 0.112 0.000 2.032 335 A HA -0.041 4.278 4.320 -0.002 0.000 0.221 335 A C 2.503 180.164 177.584 0.129 0.000 1.165 335 A CA 1.951 54.063 52.037 0.126 0.000 0.645 335 A CB -0.680 18.437 19.000 0.196 0.000 0.807 335 A HN 0.511 nan 8.150 nan 0.000 0.453 336 V N 0.194 120.180 119.914 0.119 0.000 2.380 336 V HA -0.274 3.845 4.120 -0.002 0.000 0.251 336 V C 2.340 178.525 176.094 0.151 0.000 1.063 336 V CA 1.977 64.349 62.300 0.120 0.000 1.055 336 V CB -0.497 31.388 31.823 0.103 0.000 0.657 336 V HN 0.564 nan 8.190 nan 0.000 0.455 337 I N -1.289 119.387 120.570 0.177 0.000 2.429 337 I HA -0.069 4.099 4.170 -0.002 0.000 0.247 337 I C 2.292 178.648 176.117 0.399 0.000 1.099 337 I CA 1.479 62.937 61.300 0.263 0.000 1.422 337 I CB -0.798 37.316 38.000 0.190 0.000 1.112 337 I HN 0.293 nan 8.210 nan 0.000 0.430 338 M N 0.228 120.001 119.600 0.289 0.000 2.254 338 M HA -0.148 4.331 4.480 -0.002 0.000 0.265 338 M C 2.002 178.404 176.300 0.170 0.000 1.066 338 M CA 1.393 56.864 55.300 0.284 0.000 1.123 338 M CB -0.386 32.308 32.600 0.158 0.000 1.388 338 M HN 0.170 nan 8.290 nan 0.000 0.425 339 E N 0.414 120.658 120.200 0.073 0.000 2.118 339 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 339 E C 2.053 178.573 176.600 -0.134 0.000 0.992 339 E CA 1.139 57.532 56.400 -0.012 0.000 0.804 339 E CB -0.365 29.354 29.700 0.031 0.000 0.741 339 E HN 0.638 nan 8.360 nan 0.000 0.458 340 G N -0.018 108.587 108.800 -0.325 0.000 2.501 340 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.220 340 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.220 340 G C 0.226 174.545 174.900 -0.969 0.000 1.114 340 G CA 0.639 45.184 45.100 -0.924 0.000 0.757 340 G HN 0.066 nan 8.290 nan 0.000 0.559 341 F N -3.318 116.693 119.950 0.102 0.000 2.626 341 F HA 0.478 5.003 4.527 -0.002 0.000 0.311 341 F C -0.979 174.889 175.800 0.112 0.000 1.088 341 F CA -1.653 56.420 58.000 0.123 0.000 0.949 341 F CB 1.510 40.635 39.000 0.208 0.000 1.322 341 F HN -0.134 nan 8.300 nan 0.000 0.461 342 Y N 2.381 122.759 120.300 0.130 0.000 2.341 342 Y HA 0.668 5.218 4.550 -0.001 0.000 0.340 342 Y C -0.991 174.766 175.900 -0.239 0.000 0.997 342 Y CA -1.414 56.655 58.100 -0.051 0.000 1.149 342 Y CB 0.954 39.374 38.460 -0.067 0.000 1.171 342 Y HN 0.300 nan 8.280 nan 0.000 0.494 343 V N 7.341 126.899 119.914 -0.593 0.000 2.409 343 V HA 0.390 4.509 4.120 -0.002 0.000 0.291 343 V C -0.679 174.802 176.094 -1.022 0.000 1.020 343 V CA -1.010 60.731 62.300 -0.931 0.000 0.848 343 V CB 1.365 32.689 31.823 -0.832 0.000 0.990 343 V HN 0.532 nan 8.190 nan 0.000 0.430 344 V N 5.498 124.743 119.914 -1.114 0.000 2.370 344 V HA 0.441 4.560 4.120 -0.002 0.000 0.279 344 V C -0.481 175.050 176.094 -0.939 0.000 1.029 344 V CA -0.307 61.479 62.300 -0.858 0.000 0.870 344 V CB 1.289 32.738 31.823 -0.624 0.000 0.984 344 V HN 0.722 nan 8.190 nan 0.000 0.451 345 F N 2.909 122.330 119.950 -0.882 0.000 2.384 345 F HA 0.299 4.824 4.527 -0.004 0.000 0.359 345 F C 0.708 176.121 175.800 -0.644 0.000 1.143 345 F CA -0.497 56.904 58.000 -0.999 0.000 1.216 345 F CB 0.566 38.394 39.000 -1.955 0.000 1.512 345 F HN 0.437 nan 8.300 nan 0.000 0.573 346 D N 2.806 123.074 120.400 -0.220 0.000 2.558 346 D HA 0.117 4.755 4.640 -0.002 0.000 0.221 346 D C 1.436 177.760 176.300 0.041 0.000 1.143 346 D CA 0.034 53.990 54.000 -0.072 0.000 1.010 346 D CB 0.242 41.021 40.800 -0.035 0.000 1.068 346 D HN 0.420 nan 8.370 nan 0.000 0.511 347 R N 1.493 122.048 120.500 0.093 0.000 2.105 347 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 347 R C 2.088 178.511 176.300 0.205 0.000 1.135 347 R CA 1.566 57.820 56.100 0.257 0.000 0.967 347 R CB -0.126 30.352 30.300 0.297 0.000 0.861 347 R HN 0.362 nan 8.270 nan 0.000 0.442 348 A N 1.031 123.937 122.820 0.143 0.000 1.978 348 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 348 A C 1.720 179.342 177.584 0.063 0.000 1.170 348 A CA 1.287 53.387 52.037 0.105 0.000 0.636 348 A CB -0.161 18.890 19.000 0.085 0.000 0.810 348 A HN 0.235 nan 8.150 nan 0.000 0.448 349 R N -1.843 118.678 120.500 0.036 0.000 2.509 349 R HA 0.215 4.553 4.340 -0.002 0.000 0.300 349 R C -0.065 176.249 176.300 0.023 0.000 0.985 349 R CA 0.129 56.226 56.100 -0.005 0.000 1.092 349 R CB 0.150 30.397 30.300 -0.087 0.000 1.237 349 R HN 0.452 nan 8.270 nan 0.000 0.546 350 K N 2.084 122.535 120.400 0.084 0.000 3.148 350 K HA -0.227 4.092 4.320 -0.002 0.000 0.267 350 K C -1.037 175.633 176.600 0.116 0.000 0.996 350 K CA 0.863 57.220 56.287 0.116 0.000 0.737 350 K CB -0.654 31.889 32.500 0.072 0.000 1.308 350 K HN 0.434 nan 8.250 nan 0.000 0.470 351 R N -0.372 120.195 120.500 0.112 0.000 2.710 351 R HA 0.586 4.925 4.340 -0.002 0.000 0.270 351 R C -0.952 175.411 176.300 0.105 0.000 1.021 351 R CA -1.135 55.045 56.100 0.133 0.000 0.889 351 R CB 1.121 31.481 30.300 0.099 0.000 1.243 351 R HN 0.061 nan 8.270 nan 0.000 0.464 352 I N 1.189 121.819 120.570 0.101 0.000 2.406 352 I HA 0.448 4.616 4.170 -0.002 0.000 0.290 352 I C 0.153 176.157 176.117 -0.188 0.000 0.999 352 I CA -0.820 60.367 61.300 -0.187 0.000 1.124 352 I CB 2.264 40.084 38.000 -0.301 0.000 1.289 352 I HN 0.865 nan 8.210 nan 0.000 0.441 353 G N 5.349 113.785 108.800 -0.608 0.000 2.371 353 G HA2 0.697 4.656 3.960 -0.002 0.000 0.326 353 G HA3 0.697 4.656 3.960 -0.002 0.000 0.326 353 G C -1.272 173.054 174.900 -0.958 0.000 1.127 353 G CA -0.227 44.243 45.100 -1.050 0.000 0.885 353 G HN 0.313 nan 8.290 nan 0.000 0.477 354 F N 0.553 120.113 119.950 -0.651 0.000 2.520 354 F HA 0.744 5.269 4.527 -0.003 0.000 0.322 354 F C 0.483 176.064 175.800 -0.363 0.000 1.103 354 F CA -0.524 57.217 58.000 -0.431 0.000 0.926 354 F CB 2.666 41.475 39.000 -0.318 0.000 1.154 354 F HN 0.703 nan 8.300 nan 0.000 0.453 355 A N 1.405 124.216 122.820 -0.015 0.000 2.566 355 A HA 0.742 5.060 4.320 -0.002 0.000 0.292 355 A C -1.284 176.506 177.584 0.342 0.000 1.112 355 A CA -0.867 51.226 52.037 0.094 0.000 0.707 355 A CB 1.560 20.482 19.000 -0.130 0.000 1.302 355 A HN 0.870 nan 8.150 nan 0.000 0.409 356 V N 0.888 121.005 119.914 0.338 0.000 2.614 356 V HA 0.558 4.677 4.120 -0.002 0.000 0.291 356 V C 0.571 176.760 176.094 0.158 0.000 1.049 356 V CA 0.456 62.931 62.300 0.291 0.000 1.038 356 V CB 1.127 33.057 31.823 0.179 0.000 0.980 356 V HN 1.237 nan 8.190 nan 0.000 0.481 357 S N 4.376 120.114 115.700 0.064 0.000 2.580 357 S HA 0.522 4.990 4.470 -0.002 0.000 0.274 357 S C 1.392 175.913 174.600 -0.131 0.000 1.329 357 S CA -0.025 58.184 58.200 0.015 0.000 1.036 357 S CB 1.206 64.401 63.200 -0.008 0.000 0.919 357 S HN 1.601 nan 8.310 nan 0.000 0.515 358 A N 2.438 125.176 122.820 -0.136 0.000 2.125 358 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 358 A C 1.728 179.245 177.584 -0.113 0.000 1.156 358 A CA 1.308 53.231 52.037 -0.190 0.000 0.671 358 A CB -1.138 17.772 19.000 -0.149 0.000 0.794 358 A HN 1.212 nan 8.150 nan 0.000 0.459 359 c N 0.041 118.623 118.600 -0.031 0.000 2.352 359 c HA 0.524 5.092 4.570 -0.002 0.000 0.321 359 c C 0.839 175.007 174.090 0.131 0.000 1.407 359 c CA -0.760 55.612 56.329 0.072 0.000 1.783 359 c CB -2.786 39.739 42.510 0.025 0.000 2.698 359 c HN 0.674 nan 8.230 nan 0.000 0.555 360 H N -0.216 118.808 119.070 -0.078 0.000 2.964 360 H HA 0.393 4.947 4.556 -0.002 0.000 0.368 360 H C 0.086 175.371 175.328 -0.072 0.000 1.212 360 H CA -0.244 55.744 56.048 -0.101 0.000 1.421 360 H CB 0.492 30.206 29.762 -0.080 0.000 1.385 360 H HN 0.396 nan 8.280 nan 0.000 0.614 361 V N 0.004 119.848 119.914 -0.117 0.000 2.407 361 V HA 0.114 4.232 4.120 -0.002 0.000 0.278 361 V C -0.027 175.907 176.094 -0.266 0.000 1.037 361 V CA -0.950 61.231 62.300 -0.197 0.000 0.900 361 V CB 0.932 32.633 31.823 -0.203 0.000 0.983 361 V HN 0.854 nan 8.190 nan 0.000 0.459 362 H N 3.498 122.343 119.070 -0.375 0.000 2.588 362 H HA 0.313 4.868 4.556 -0.003 0.000 0.223 362 H C 0.211 175.368 175.328 -0.285 0.000 1.804 362 H CA -0.244 55.575 56.048 -0.382 0.000 1.269 362 H CB -0.356 29.189 29.762 -0.362 0.000 1.670 362 H HN 0.944 nan 8.280 nan 0.000 0.539 363 D N 1.664 121.820 120.400 -0.406 0.000 2.455 363 D HA -0.094 4.544 4.640 -0.002 0.000 0.241 363 D C 1.145 177.175 176.300 -0.451 0.000 1.138 363 D CA 0.163 53.938 54.000 -0.375 0.000 0.877 363 D CB 1.063 41.686 40.800 -0.295 0.000 1.187 363 D HN 0.552 nan 8.370 nan 0.000 0.451 364 E N 2.736 122.658 120.200 -0.464 0.000 2.085 364 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 364 E C 1.349 177.477 176.600 -0.786 0.000 0.994 364 E CA 1.381 57.320 56.400 -0.768 0.000 0.801 364 E CB 0.037 29.059 29.700 -1.130 0.000 0.743 364 E HN 0.608 nan 8.360 nan 0.000 0.453 365 F N -0.854 119.029 119.950 -0.111 0.000 2.592 365 F HA 0.238 4.763 4.527 -0.003 0.000 0.280 365 F C 1.273 177.033 175.800 -0.067 0.000 1.083 365 F CA -0.228 57.730 58.000 -0.070 0.000 1.365 365 F CB 0.292 39.273 39.000 -0.033 0.000 1.100 365 F HN -0.346 nan 8.300 nan 0.000 0.633 366 R N 0.024 120.572 120.500 0.081 0.000 2.643 366 R HA 0.653 4.991 4.340 -0.002 0.000 0.272 366 R C -0.868 175.413 176.300 -0.033 0.000 0.995 366 R CA -0.453 55.668 56.100 0.036 0.000 1.032 366 R CB 1.513 31.844 30.300 0.051 0.000 1.126 366 R HN -0.138 nan 8.270 nan 0.000 0.505 367 T N 0.528 115.083 114.554 0.003 0.000 2.886 367 T HA 0.453 4.801 4.350 -0.002 0.000 0.292 367 T C -0.527 174.199 174.700 0.043 0.000 1.012 367 T CA -0.789 61.319 62.100 0.013 0.000 0.982 367 T CB 1.882 70.781 68.868 0.052 0.000 1.018 367 T HN 0.696 nan 8.240 nan 0.000 0.451 368 A N 2.096 124.937 122.820 0.035 0.000 2.445 368 A HA 0.744 5.062 4.320 -0.002 0.000 0.242 368 A C 0.333 178.009 177.584 0.154 0.000 1.075 368 A CA -0.287 51.789 52.037 0.065 0.000 0.777 368 A CB -0.125 18.828 19.000 -0.078 0.000 1.013 368 A HN 1.250 nan 8.150 nan 0.000 0.493 369 A N 1.197 124.167 122.820 0.251 0.000 2.572 369 A HA 0.645 4.964 4.320 -0.002 0.000 0.295 369 A C -1.170 176.544 177.584 0.218 0.000 1.072 369 A CA -0.429 51.732 52.037 0.207 0.000 0.691 369 A CB 1.533 20.593 19.000 0.101 0.000 1.291 369 A HN 1.288 nan 8.150 nan 0.000 0.404 370 V N 2.035 122.038 119.914 0.149 0.000 2.349 370 V HA 0.453 4.571 4.120 -0.002 0.000 0.284 370 V C -0.440 175.598 176.094 -0.093 0.000 1.014 370 V CA -0.220 62.084 62.300 0.007 0.000 0.826 370 V CB 0.873 32.736 31.823 0.067 0.000 1.009 370 V HN 0.911 nan 8.190 nan 0.000 0.431 371 E N 2.647 122.726 120.200 -0.202 0.000 2.266 371 E HA 0.823 5.171 4.350 -0.002 0.000 0.268 371 E C 0.051 176.409 176.600 -0.402 0.000 0.879 371 E CA -0.574 55.708 56.400 -0.197 0.000 0.762 371 E CB 2.839 32.559 29.700 0.033 0.000 1.199 371 E HN 0.803 nan 8.360 nan 0.000 0.422 372 G N 1.920 110.307 108.800 -0.689 0.000 2.600 372 G HA2 0.511 4.470 3.960 -0.002 0.000 0.293 372 G HA3 0.511 4.470 3.960 -0.002 0.000 0.293 372 G C -2.837 171.828 174.900 -0.393 0.000 1.408 372 G CA -0.871 43.689 45.100 -0.900 0.000 0.782 372 G HN 0.366 nan 8.290 nan 0.000 0.482 373 P HA 0.678 nan 4.420 nan 0.000 0.279 373 P C -1.495 175.552 177.300 -0.421 0.000 1.252 373 P CA -0.345 62.670 63.100 -0.142 0.000 0.811 373 P CB 1.228 33.042 31.700 0.191 0.000 1.035 374 F N -0.538 119.418 119.950 0.010 0.000 2.577 374 F HA 0.379 4.904 4.527 -0.003 0.000 0.318 374 F C 0.158 176.001 175.800 0.071 0.000 1.065 374 F CA -0.828 57.206 58.000 0.055 0.000 0.929 374 F CB 1.999 41.072 39.000 0.121 0.000 1.237 374 F HN 0.052 nan 8.300 nan 0.000 0.468 375 V N -0.038 120.009 119.914 0.221 0.000 2.472 375 V HA 0.906 5.024 4.120 -0.002 0.000 0.290 375 V C -0.298 175.873 176.094 0.129 0.000 1.037 375 V CA -0.528 61.861 62.300 0.148 0.000 0.908 375 V CB 0.902 32.778 31.823 0.089 0.000 0.985 375 V HN 0.896 nan 8.190 nan 0.000 0.454 376 T N 0.826 115.436 114.554 0.093 0.000 2.787 376 T HA 0.649 4.998 4.350 -0.002 0.000 0.297 376 T C -0.616 174.106 174.700 0.037 0.000 1.221 376 T CA -0.890 61.237 62.100 0.046 0.000 1.006 376 T CB 1.368 70.258 68.868 0.037 0.000 1.328 376 T HN 0.440 nan 8.240 nan 0.000 0.509 377 L N 2.947 124.181 121.223 0.017 0.000 2.516 377 L HA 0.293 4.632 4.340 -0.002 0.000 0.288 377 L C 0.822 177.713 176.870 0.035 0.000 1.246 377 L CA 0.641 55.495 54.840 0.022 0.000 0.844 377 L CB -0.425 41.644 42.059 0.015 0.000 1.106 377 L HN 1.005 nan 8.230 nan 0.000 0.509 378 D N 1.078 121.499 120.400 0.035 0.000 2.588 378 D HA 0.159 4.798 4.640 -0.002 0.000 0.268 378 D C 1.019 177.344 176.300 0.043 0.000 1.176 378 D CA -0.558 53.467 54.000 0.043 0.000 1.080 378 D CB 0.354 41.178 40.800 0.041 0.000 1.186 378 D HN 0.477 nan 8.370 nan 0.000 0.619 379 M N -0.351 119.277 119.600 0.046 0.000 2.159 379 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 379 M C 1.496 177.817 176.300 0.036 0.000 1.063 379 M CA 1.414 56.744 55.300 0.049 0.000 1.110 379 M CB -0.002 32.627 32.600 0.049 0.000 1.374 379 M HN 0.320 nan 8.290 nan 0.000 0.411 380 E N 0.546 120.760 120.200 0.023 0.000 2.077 380 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 380 E C 1.430 178.034 176.600 0.006 0.000 0.989 380 E CA 1.365 57.770 56.400 0.009 0.000 0.800 380 E CB -0.717 28.986 29.700 0.004 0.000 0.746 380 E HN 0.619 nan 8.360 nan 0.000 0.452 381 D N -0.597 119.810 120.400 0.012 0.000 2.317 381 D HA -0.024 4.615 4.640 -0.002 0.000 0.211 381 D C 1.477 177.788 176.300 0.017 0.000 0.966 381 D CA 0.497 54.501 54.000 0.007 0.000 0.876 381 D CB 0.088 40.892 40.800 0.006 0.000 0.927 381 D HN 0.199 nan 8.370 nan 0.000 0.519 382 c N 0.017 118.640 118.600 0.039 0.000 3.294 382 c HA 0.322 4.890 4.570 -0.002 0.000 0.441 382 c C 1.478 175.630 174.090 0.103 0.000 1.364 382 c CA -0.408 55.961 56.329 0.068 0.000 2.059 382 c CB 0.035 42.593 42.510 0.081 0.000 2.925 382 c HN 0.209 nan 8.230 nan 0.000 0.633 383 G N 0.233 109.088 108.800 0.092 0.000 2.343 383 G HA2 0.321 4.279 3.960 -0.002 0.000 0.254 383 G HA3 0.321 4.279 3.960 -0.002 0.000 0.254 383 G C -0.739 174.243 174.900 0.136 0.000 1.277 383 G CA 0.356 45.528 45.100 0.120 0.000 0.909 383 G HN 0.427 nan 8.290 nan 0.000 0.502 384 Y N 3.193 123.552 120.300 0.097 0.000 2.425 384 Y HA 0.170 4.717 4.550 -0.004 0.000 0.331 384 Y C 0.673 176.625 175.900 0.088 0.000 1.157 384 Y CA 0.274 58.442 58.100 0.114 0.000 1.372 384 Y CB 0.553 39.123 38.460 0.183 0.000 1.253 384 Y HN 0.505 nan 8.280 nan 0.000 0.536 385 N N 0.000 118.382 118.700 -0.531 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 385 N CA 0.000 52.883 53.050 -0.278 0.000 0.885 385 N CB 0.000 38.364 38.487 -0.205 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667