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 1mv8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRISIFGLGY VGAVCAGCLS ARGHEVIGVD VSSTKIDLIN QGKSPIVEPG DATA SEQUENCE LEALLQQGRQ TGRLSGTTDF KKAVLDSDVS FICVGTPSKK NGDLDLGYIE DATA SEQUENCE TVCREIGFAI REKSERHTVV VRSTVLPGTV NNVVIPLIED CSGKKAGVDF DATA SEQUENCE GVGTNPEFLR ESTAIKDYDF PPMTVIGELD KQTGDLLEEI YRELDAPIIR DATA SEQUENCE KTVEVAEMIK YTCNVWHAAK VTFANEIGNI AKAVGVDGRE VMDVICQDHK DATA SEQUENCE LNLSRYYMRP GFAFGGSCLP KDVRALTYRA SQLDVEHPML GSLMRSNSNQ DATA SEQUENCE VQKAFDLITS HDTRKVGLLG LSFKAGTDDL RESPLVELAE MLIGKGYELR DATA SEQUENCE IFDRNVEYAR VHGANKEYIE SKIPHVSSLL VSDLDEVVAS SDVLVLGNGD DATA SEQUENCE ELFVDLVNKT PSGKKLVDLV GFMPHTTTAQ AEGICW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.419 176.300 0.198 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.688 32.600 0.146 0.000 1.302 2 R N 1.039 121.604 120.500 0.108 0.000 2.254 2 R HA 0.801 5.140 4.340 -0.002 0.000 0.318 2 R C -1.173 175.169 176.300 0.070 0.000 1.031 2 R CA -0.258 55.896 56.100 0.090 0.000 0.905 2 R CB 0.892 31.237 30.300 0.075 0.000 1.050 2 R HN 0.531 nan 8.270 nan 0.000 0.456 3 I N 1.681 122.298 120.570 0.077 0.000 2.533 3 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 3 I C -0.186 176.000 176.117 0.115 0.000 1.056 3 I CA -0.741 60.609 61.300 0.082 0.000 1.057 3 I CB 2.346 40.397 38.000 0.085 0.000 1.240 3 I HN 0.624 nan 8.210 nan 0.000 0.423 4 S N 6.477 122.271 115.700 0.156 0.000 2.489 4 S HA 0.759 5.228 4.470 -0.002 0.000 0.291 4 S C -0.627 174.107 174.600 0.224 0.000 1.151 4 S CA -0.712 57.575 58.200 0.144 0.000 1.082 4 S CB 1.736 65.051 63.200 0.192 0.000 1.019 4 S HN 0.460 nan 8.310 nan 0.000 0.492 5 I N 2.538 123.170 120.570 0.103 0.000 2.382 5 I HA 0.341 4.510 4.170 -0.002 0.000 0.286 5 I C -1.248 174.895 176.117 0.043 0.000 1.002 5 I CA -0.576 60.827 61.300 0.172 0.000 1.135 5 I CB 1.087 39.143 38.000 0.093 0.000 1.288 5 I HN 0.574 nan 8.210 nan 0.000 0.448 6 F N 4.648 124.664 119.950 0.110 0.000 2.375 6 F HA 0.585 5.111 4.527 -0.002 0.000 0.362 6 F C 0.921 176.751 175.800 0.050 0.000 1.129 6 F CA -0.468 57.578 58.000 0.076 0.000 1.154 6 F CB 1.182 40.225 39.000 0.071 0.000 1.205 6 F HN 0.605 nan 8.300 nan 0.000 0.513 7 G N 4.430 113.291 108.800 0.102 0.000 3.380 7 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.685 7 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.685 7 G C -0.819 174.084 174.900 0.007 0.000 1.136 7 G CA -1.096 44.035 45.100 0.051 0.000 1.011 7 G HN 0.643 nan 8.290 nan 0.000 0.471 8 L N 2.916 124.122 121.223 -0.029 0.000 3.048 8 L HA 0.467 4.805 4.340 -0.002 0.000 0.234 8 L C 1.538 178.359 176.870 -0.083 0.000 1.318 8 L CA 0.145 54.952 54.840 -0.055 0.000 1.109 8 L CB 0.017 42.037 42.059 -0.065 0.000 1.480 8 L HN 0.713 nan 8.230 nan 0.000 0.495 9 G N -1.281 107.480 108.800 -0.066 0.000 2.630 9 G HA2 0.083 4.042 3.960 -0.002 0.000 0.223 9 G HA3 0.083 4.042 3.960 -0.002 0.000 0.223 9 G C 0.356 175.179 174.900 -0.129 0.000 1.434 9 G CA -0.166 44.879 45.100 -0.091 0.000 1.057 9 G HN 0.117 nan 8.290 nan 0.000 0.570 10 Y N -0.985 119.301 120.300 -0.024 0.000 2.151 10 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 10 Y C 2.958 178.850 175.900 -0.014 0.000 1.166 10 Y CA 1.509 59.600 58.100 -0.015 0.000 1.163 10 Y CB -0.423 38.031 38.460 -0.010 0.000 0.974 10 Y HN 0.049 nan 8.280 nan 0.000 0.511 11 V N -1.177 118.804 119.914 0.111 0.000 2.300 11 V HA -0.113 4.006 4.120 -0.002 0.000 0.241 11 V C 2.511 178.608 176.094 0.006 0.000 1.034 11 V CA 1.711 64.043 62.300 0.054 0.000 1.021 11 V CB -1.287 30.556 31.823 0.034 0.000 0.662 11 V HN 0.482 nan 8.190 nan 0.000 0.458 12 G N -0.119 108.678 108.800 -0.004 0.000 2.440 12 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.218 12 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.218 12 G C 1.743 176.611 174.900 -0.053 0.000 1.154 12 G CA 1.181 46.268 45.100 -0.022 0.000 0.767 12 G HN 0.593 nan 8.290 nan 0.000 0.552 13 A N -0.034 122.743 122.820 -0.072 0.000 1.933 13 A HA 0.110 4.429 4.320 -0.002 0.000 0.218 13 A C 2.606 180.133 177.584 -0.095 0.000 1.175 13 A CA 1.773 53.755 52.037 -0.092 0.000 0.628 13 A CB -0.521 18.404 19.000 -0.124 0.000 0.814 13 A HN 0.258 nan 8.150 nan 0.000 0.444 14 V N -0.860 119.004 119.914 -0.083 0.000 2.307 14 V HA -0.306 3.812 4.120 -0.002 0.000 0.245 14 V C 2.664 178.648 176.094 -0.183 0.000 1.045 14 V CA 2.023 64.264 62.300 -0.099 0.000 1.024 14 V CB -1.083 30.720 31.823 -0.033 0.000 0.651 14 V HN 0.710 nan 8.190 nan 0.000 0.449 15 C N 0.303 119.514 119.300 -0.148 0.000 2.413 15 C HA -0.156 4.302 4.460 -0.002 0.000 0.276 15 C C 3.107 177.968 174.990 -0.215 0.000 1.248 15 C CA 0.874 59.767 59.018 -0.210 0.000 1.742 15 C CB -1.420 26.234 27.740 -0.142 0.000 2.017 15 C HN 0.643 nan 8.230 nan 0.000 0.481 16 A N 0.775 123.514 122.820 -0.135 0.000 1.883 16 A HA 0.003 4.321 4.320 -0.002 0.000 0.217 16 A C 2.419 179.935 177.584 -0.112 0.000 1.186 16 A CA 2.276 54.255 52.037 -0.096 0.000 0.624 16 A CB -1.316 17.642 19.000 -0.070 0.000 0.822 16 A HN 0.562 nan 8.150 nan 0.000 0.444 17 G N -1.156 107.563 108.800 -0.134 0.000 2.418 17 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 17 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 17 G C 1.581 176.377 174.900 -0.173 0.000 1.158 17 G CA 1.315 46.339 45.100 -0.128 0.000 0.771 17 G HN 0.533 nan 8.290 nan 0.000 0.545 18 C N 0.080 119.193 119.300 -0.312 0.000 2.457 18 C HA 0.182 4.641 4.460 -0.002 0.000 0.278 18 C C 2.887 177.706 174.990 -0.285 0.000 1.309 18 C CA 0.284 59.030 59.018 -0.453 0.000 1.735 18 C CB -0.972 26.074 27.740 -1.157 0.000 1.992 18 C HN 0.405 nan 8.230 nan 0.000 0.493 19 L N 1.515 122.611 121.223 -0.212 0.000 2.072 19 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 19 L C 2.776 179.709 176.870 0.104 0.000 1.079 19 L CA 1.822 56.664 54.840 0.004 0.000 0.752 19 L CB -0.606 41.422 42.059 -0.052 0.000 0.906 19 L HN 0.444 nan 8.230 nan 0.000 0.436 20 S N 0.090 115.800 115.700 0.017 0.000 2.402 20 S HA -0.129 4.339 4.470 -0.002 0.000 0.229 20 S C 2.109 176.710 174.600 0.001 0.000 1.021 20 S CA 0.773 58.989 58.200 0.026 0.000 0.974 20 S CB -0.422 62.776 63.200 -0.003 0.000 0.800 20 S HN 0.329 nan 8.310 nan 0.000 0.484 21 A N 1.952 124.757 122.820 -0.025 0.000 2.067 21 A HA 0.093 4.411 4.320 -0.002 0.000 0.219 21 A C 2.240 179.812 177.584 -0.020 0.000 1.158 21 A CA 0.866 52.886 52.037 -0.029 0.000 0.661 21 A CB -0.434 18.537 19.000 -0.048 0.000 0.801 21 A HN 0.568 nan 8.150 nan 0.000 0.452 22 R N -1.495 119.006 120.500 0.002 0.000 2.334 22 R HA 0.240 4.579 4.340 -0.002 0.000 0.220 22 R C 1.183 177.399 176.300 -0.140 0.000 0.917 22 R CA 0.536 56.625 56.100 -0.018 0.000 1.073 22 R CB 0.056 30.399 30.300 0.072 0.000 1.056 22 R HN 0.636 nan 8.270 nan 0.000 0.506 23 G N 0.251 108.983 108.800 -0.112 0.000 2.179 23 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 23 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 23 G C -0.021 174.774 174.900 -0.175 0.000 0.990 23 G CA -0.458 44.549 45.100 -0.155 0.000 0.646 23 G HN 0.364 nan 8.290 nan 0.000 0.517 24 H N 1.189 120.257 119.070 -0.004 0.000 2.615 24 H HA 0.557 5.111 4.556 -0.002 0.000 0.363 24 H C 0.729 176.059 175.328 0.004 0.000 1.148 24 H CA 0.667 56.718 56.048 0.005 0.000 1.401 24 H CB 0.797 30.568 29.762 0.015 0.000 1.461 24 H HN 0.655 nan 8.280 nan 0.000 0.588 25 E N 2.313 122.597 120.200 0.140 0.000 2.194 25 E HA 0.463 4.811 4.350 -0.002 0.000 0.284 25 E C -0.648 176.002 176.600 0.084 0.000 1.035 25 E CA -0.741 55.707 56.400 0.080 0.000 0.836 25 E CB 0.717 30.451 29.700 0.057 0.000 1.070 25 E HN 0.374 nan 8.360 nan 0.000 0.401 26 V N 3.563 123.511 119.914 0.057 0.000 2.495 26 V HA 0.503 4.621 4.120 -0.002 0.000 0.298 26 V C -0.128 175.976 176.094 0.016 0.000 1.031 26 V CA -0.559 61.767 62.300 0.043 0.000 0.871 26 V CB 1.493 33.334 31.823 0.029 0.000 0.988 26 V HN 0.810 nan 8.190 nan 0.000 0.432 27 I N 4.084 124.661 120.570 0.012 0.000 2.390 27 I HA 0.484 4.653 4.170 -0.002 0.000 0.283 27 I C 0.851 176.929 176.117 -0.065 0.000 1.016 27 I CA -0.266 61.019 61.300 -0.024 0.000 1.151 27 I CB 1.578 39.566 38.000 -0.019 0.000 1.293 27 I HN 0.725 nan 8.210 nan 0.000 0.458 28 G N 5.869 114.624 108.800 -0.076 0.000 2.370 28 G HA2 0.520 4.479 3.960 -0.002 0.000 0.272 28 G HA3 0.520 4.479 3.960 -0.002 0.000 0.272 28 G C -0.520 174.280 174.900 -0.166 0.000 1.208 28 G CA -0.194 44.842 45.100 -0.106 0.000 0.856 28 G HN 0.346 nan 8.290 nan 0.000 0.500 29 V N 3.110 122.861 119.914 -0.271 0.000 2.540 29 V HA 0.564 4.682 4.120 -0.002 0.000 0.302 29 V C -0.604 175.386 176.094 -0.174 0.000 1.035 29 V CA -0.776 61.326 62.300 -0.329 0.000 0.873 29 V CB 1.844 33.160 31.823 -0.846 0.000 0.992 29 V HN 0.795 nan 8.190 nan 0.000 0.428 30 D N 1.569 121.927 120.400 -0.070 0.000 2.609 30 D HA 0.310 4.948 4.640 -0.002 0.000 0.239 30 D C 0.521 176.846 176.300 0.040 0.000 1.229 30 D CA -0.323 53.674 54.000 -0.004 0.000 0.808 30 D CB 3.033 43.820 40.800 -0.020 0.000 1.448 30 D HN 0.380 nan 8.370 nan 0.000 0.433 31 V N 0.024 119.978 119.914 0.066 0.000 3.041 31 V HA 0.097 4.216 4.120 -0.002 0.000 0.260 31 V C 1.037 177.165 176.094 0.056 0.000 1.105 31 V CA 0.544 62.895 62.300 0.084 0.000 1.125 31 V CB -0.090 31.796 31.823 0.104 0.000 0.730 31 V HN 0.340 nan 8.190 nan 0.000 0.479 32 S N 1.556 117.275 115.700 0.032 0.000 2.422 32 S HA 0.254 4.723 4.470 -0.002 0.000 0.283 32 S C 1.488 176.094 174.600 0.009 0.000 1.163 32 S CA 0.167 58.379 58.200 0.019 0.000 1.054 32 S CB 0.821 64.023 63.200 0.004 0.000 0.967 32 S HN 0.806 nan 8.310 nan 0.000 0.499 33 S N 3.968 119.675 115.700 0.012 0.000 2.423 33 S HA -0.113 4.356 4.470 -0.002 0.000 0.231 33 S C 1.749 176.346 174.600 -0.004 0.000 1.014 33 S CA 1.436 59.639 58.200 0.004 0.000 0.965 33 S CB -0.910 62.295 63.200 0.008 0.000 0.785 33 S HN 0.736 nan 8.310 nan 0.000 0.495 34 T N 2.612 117.164 114.554 -0.004 0.000 2.684 34 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 34 T C 1.775 176.463 174.700 -0.020 0.000 1.036 34 T CA 1.636 63.730 62.100 -0.010 0.000 1.148 34 T CB -0.279 68.585 68.868 -0.006 0.000 0.863 34 T HN 0.527 nan 8.240 nan 0.000 0.436 35 K N 0.365 120.750 120.400 -0.024 0.000 2.057 35 K HA 0.017 4.335 4.320 -0.002 0.000 0.206 35 K C 2.215 178.792 176.600 -0.039 0.000 1.050 35 K CA 0.841 57.105 56.287 -0.039 0.000 0.935 35 K CB -0.183 32.289 32.500 -0.046 0.000 0.715 35 K HN 0.211 nan 8.250 nan 0.000 0.439 36 I N 2.210 122.762 120.570 -0.030 0.000 2.179 36 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 36 I C 1.710 177.810 176.117 -0.029 0.000 1.088 36 I CA 1.600 62.881 61.300 -0.032 0.000 1.357 36 I CB -1.056 36.929 38.000 -0.025 0.000 1.051 36 I HN 0.163 nan 8.210 nan 0.000 0.409 37 D N 0.575 120.962 120.400 -0.023 0.000 2.104 37 D HA -0.162 4.476 4.640 -0.002 0.000 0.194 37 D C 2.248 178.534 176.300 -0.024 0.000 0.994 37 D CA 0.955 54.943 54.000 -0.021 0.000 0.830 37 D CB -0.194 40.597 40.800 -0.016 0.000 0.959 37 D HN 0.093 nan 8.370 nan 0.000 0.452 38 L N 0.514 121.721 121.223 -0.028 0.000 1.989 38 L HA -0.150 4.189 4.340 -0.002 0.000 0.211 38 L C 2.440 179.289 176.870 -0.036 0.000 1.071 38 L CA 1.105 55.925 54.840 -0.032 0.000 0.749 38 L CB -1.006 41.029 42.059 -0.040 0.000 0.890 38 L HN 0.032 nan 8.230 nan 0.000 0.431 39 I N -0.066 120.479 120.570 -0.041 0.000 2.208 39 I HA -0.290 3.878 4.170 -0.002 0.000 0.245 39 I C 2.091 178.188 176.117 -0.034 0.000 1.097 39 I CA 1.112 62.386 61.300 -0.042 0.000 1.363 39 I CB -0.479 37.492 38.000 -0.048 0.000 1.051 39 I HN 0.336 nan 8.210 nan 0.000 0.413 40 N N 0.186 118.868 118.700 -0.031 0.000 2.381 40 N HA -0.149 4.589 4.740 -0.002 0.000 0.182 40 N C 1.463 176.960 175.510 -0.022 0.000 1.025 40 N CA 0.840 53.875 53.050 -0.026 0.000 0.888 40 N CB -0.150 38.322 38.487 -0.024 0.000 0.965 40 N HN 0.555 nan 8.380 nan 0.000 0.438 41 Q N -0.690 119.097 119.800 -0.023 0.000 2.360 41 Q HA 0.221 4.559 4.340 -0.002 0.000 0.202 41 Q C 0.535 176.523 176.000 -0.021 0.000 0.915 41 Q CA 0.132 55.923 55.803 -0.020 0.000 0.943 41 Q CB 0.514 29.241 28.738 -0.019 0.000 1.064 41 Q HN 0.297 nan 8.270 nan 0.000 0.511 42 G N 1.903 110.688 108.800 -0.025 0.000 2.198 42 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 42 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 42 G C -0.331 174.553 174.900 -0.028 0.000 1.042 42 G CA 0.148 45.233 45.100 -0.026 0.000 0.791 42 G HN 0.177 nan 8.290 nan 0.000 0.502 43 K N -0.036 120.346 120.400 -0.031 0.000 2.203 43 K HA 0.613 4.932 4.320 -0.002 0.000 0.251 43 K C -0.119 176.454 176.600 -0.044 0.000 0.944 43 K CA -0.579 55.688 56.287 -0.033 0.000 0.829 43 K CB 2.073 34.556 32.500 -0.028 0.000 1.125 43 K HN 0.165 nan 8.250 nan 0.000 0.430 44 S N 1.951 117.622 115.700 -0.047 0.000 2.513 44 S HA 0.224 4.692 4.470 -0.002 0.000 0.276 44 S C -1.639 172.915 174.600 -0.077 0.000 1.254 44 S CA -1.465 56.695 58.200 -0.066 0.000 1.053 44 S CB 0.505 63.668 63.200 -0.062 0.000 0.958 44 S HN 0.362 nan 8.310 nan 0.000 0.491 45 P HA 0.195 nan 4.420 nan 0.000 0.241 45 P C 0.082 177.289 177.300 -0.154 0.000 1.191 45 P CA 0.405 63.434 63.100 -0.118 0.000 0.771 45 P CB -0.383 31.233 31.700 -0.140 0.000 0.929 46 I N -5.945 114.518 120.570 -0.179 0.000 3.074 46 I HA 0.484 4.652 4.170 -0.002 0.000 0.310 46 I C -0.908 175.170 176.117 -0.066 0.000 1.153 46 I CA -1.781 59.402 61.300 -0.196 0.000 0.993 46 I CB 2.486 40.169 38.000 -0.529 0.000 1.237 46 I HN -0.530 nan 8.210 nan 0.000 0.443 47 V N 2.491 122.417 119.914 0.021 0.000 2.368 47 V HA 0.439 4.558 4.120 -0.002 0.000 0.266 47 V C -0.384 175.752 176.094 0.070 0.000 1.045 47 V CA 0.272 62.597 62.300 0.042 0.000 0.899 47 V CB 0.260 32.118 31.823 0.058 0.000 1.006 47 V HN 0.773 nan 8.190 nan 0.000 0.470 48 E N 7.062 127.285 120.200 0.038 0.000 2.367 48 E HA 0.442 4.791 4.350 -0.002 0.000 0.292 48 E C -2.964 173.653 176.600 0.028 0.000 0.900 48 E CA -1.715 54.714 56.400 0.049 0.000 0.807 48 E CB 2.091 31.815 29.700 0.040 0.000 1.337 48 E HN 0.339 nan 8.360 nan 0.000 0.394 49 P HA 0.193 nan 4.420 nan 0.000 0.262 49 P C 0.754 178.067 177.300 0.022 0.000 1.182 49 P CA 1.344 64.460 63.100 0.027 0.000 0.761 49 P CB 0.778 32.498 31.700 0.033 0.000 0.795 50 G N 2.046 110.854 108.800 0.013 0.000 2.234 50 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.260 50 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.260 50 G C 0.702 175.598 174.900 -0.007 0.000 0.987 50 G CA 0.323 45.428 45.100 0.008 0.000 0.625 50 G HN 0.545 nan 8.290 nan 0.000 0.532 51 L N 1.220 122.435 121.223 -0.013 0.000 2.027 51 L HA 0.247 4.586 4.340 -0.002 0.000 0.206 51 L C 2.506 179.355 176.870 -0.036 0.000 1.074 51 L CA 3.071 57.891 54.840 -0.032 0.000 0.745 51 L CB -0.758 41.277 42.059 -0.039 0.000 0.898 51 L HN 0.499 nan 8.230 nan 0.000 0.433 52 E N -0.634 119.548 120.200 -0.029 0.000 2.097 52 E HA -0.286 4.063 4.350 -0.002 0.000 0.196 52 E C 2.111 178.697 176.600 -0.025 0.000 1.000 52 E CA 1.558 57.941 56.400 -0.028 0.000 0.804 52 E CB -0.230 29.457 29.700 -0.022 0.000 0.740 52 E HN 0.594 nan 8.360 nan 0.000 0.454 53 A N 0.856 123.665 122.820 -0.019 0.000 1.883 53 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 53 A C 2.233 179.804 177.584 -0.022 0.000 1.186 53 A CA 1.506 53.534 52.037 -0.016 0.000 0.624 53 A CB -0.766 18.229 19.000 -0.009 0.000 0.822 53 A HN 0.344 nan 8.150 nan 0.000 0.444 54 L N -0.768 120.437 121.223 -0.030 0.000 2.046 54 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 54 L C 2.602 179.447 176.870 -0.041 0.000 1.077 54 L CA 1.235 56.050 54.840 -0.040 0.000 0.747 54 L CB -0.667 41.357 42.059 -0.059 0.000 0.896 54 L HN 0.404 nan 8.230 nan 0.000 0.432 55 L N -0.469 120.728 121.223 -0.042 0.000 2.056 55 L HA -0.224 4.114 4.340 -0.002 0.000 0.207 55 L C 2.775 179.626 176.870 -0.032 0.000 1.078 55 L CA 1.293 56.108 54.840 -0.041 0.000 0.749 55 L CB -0.664 41.368 42.059 -0.045 0.000 0.901 55 L HN 0.415 nan 8.230 nan 0.000 0.433 56 Q N 0.557 120.341 119.800 -0.027 0.000 2.061 56 Q HA -0.285 4.054 4.340 -0.002 0.000 0.204 56 Q C 2.071 178.060 176.000 -0.019 0.000 0.984 56 Q CA 1.932 57.722 55.803 -0.021 0.000 0.846 56 Q CB -0.180 28.547 28.738 -0.017 0.000 0.902 56 Q HN 0.567 nan 8.270 nan 0.000 0.421 57 Q N 0.022 119.810 119.800 -0.020 0.000 2.084 57 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 57 Q C 2.192 178.181 176.000 -0.018 0.000 0.978 57 Q CA 1.255 57.048 55.803 -0.018 0.000 0.844 57 Q CB -0.325 28.402 28.738 -0.018 0.000 0.898 57 Q HN 0.627 nan 8.270 nan 0.000 0.426 58 G N 1.077 109.863 108.800 -0.022 0.000 2.440 58 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.218 58 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.218 58 G C 1.505 176.395 174.900 -0.017 0.000 1.154 58 G CA 0.454 45.542 45.100 -0.020 0.000 0.767 58 G HN 0.095 nan 8.290 nan 0.000 0.552 59 R N 0.010 120.499 120.500 -0.019 0.000 2.090 59 R HA 0.008 4.347 4.340 -0.002 0.000 0.228 59 R C 2.547 178.839 176.300 -0.013 0.000 1.110 59 R CA 1.273 57.363 56.100 -0.016 0.000 0.973 59 R CB -0.935 29.354 30.300 -0.018 0.000 0.869 59 R HN 0.545 nan 8.270 nan 0.000 0.440 60 Q N 0.393 120.185 119.800 -0.013 0.000 2.096 60 Q HA -0.128 4.211 4.340 -0.002 0.000 0.204 60 Q C 1.514 177.508 176.000 -0.010 0.000 0.982 60 Q CA 2.407 58.204 55.803 -0.011 0.000 0.850 60 Q CB 0.012 28.744 28.738 -0.011 0.000 0.901 60 Q HN 0.455 nan 8.270 nan 0.000 0.422 61 T N -4.129 110.418 114.554 -0.011 0.000 3.148 61 T HA 0.219 4.568 4.350 -0.002 0.000 0.253 61 T C 1.253 175.948 174.700 -0.008 0.000 1.134 61 T CA 0.501 62.595 62.100 -0.010 0.000 1.051 61 T CB 0.228 69.090 68.868 -0.011 0.000 0.959 61 T HN 0.529 nan 8.240 nan 0.000 0.525 62 G N 1.788 110.583 108.800 -0.008 0.000 2.155 62 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.257 62 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.257 62 G C 1.004 175.902 174.900 -0.003 0.000 0.983 62 G CA 0.438 45.534 45.100 -0.006 0.000 0.676 62 G HN 0.560 nan 8.290 nan 0.000 0.528 63 R N -1.330 119.168 120.500 -0.003 0.000 2.161 63 R HA 0.309 4.648 4.340 -0.002 0.000 0.213 63 R C 1.032 177.336 176.300 0.006 0.000 1.055 63 R CA 0.687 56.791 56.100 0.005 0.000 0.996 63 R CB 0.163 30.466 30.300 0.006 0.000 0.901 63 R HN 0.422 nan 8.270 nan 0.000 0.456 64 L N 0.648 121.869 121.223 -0.004 0.000 2.329 64 L HA 0.351 4.689 4.340 -0.002 0.000 0.279 64 L C -0.610 176.250 176.870 -0.016 0.000 1.014 64 L CA -0.174 54.660 54.840 -0.010 0.000 0.814 64 L CB 1.910 43.957 42.059 -0.019 0.000 1.257 64 L HN 0.030 nan 8.230 nan 0.000 0.424 65 S N 2.162 117.850 115.700 -0.020 0.000 2.596 65 S HA 0.953 5.422 4.470 -0.002 0.000 0.270 65 S C -0.619 173.958 174.600 -0.037 0.000 1.155 65 S CA -0.298 57.886 58.200 -0.026 0.000 0.827 65 S CB 1.333 64.520 63.200 -0.022 0.000 1.130 65 S HN 0.992 nan 8.310 nan 0.000 0.467 66 G N -0.423 108.353 108.800 -0.041 0.000 2.524 66 G HA2 0.721 4.680 3.960 -0.002 0.000 0.310 66 G HA3 0.721 4.680 3.960 -0.002 0.000 0.310 66 G C -1.041 173.830 174.900 -0.049 0.000 1.279 66 G CA -0.629 44.440 45.100 -0.051 0.000 0.974 66 G HN 0.953 nan 8.290 nan 0.000 0.484 67 T N -1.568 112.949 114.554 -0.061 0.000 2.840 67 T HA 0.513 4.862 4.350 -0.002 0.000 0.317 67 T C 1.022 175.697 174.700 -0.042 0.000 1.401 67 T CA 0.407 62.477 62.100 -0.050 0.000 1.028 67 T CB 1.433 70.269 68.868 -0.055 0.000 1.317 67 T HN 0.906 nan 8.240 nan 0.000 0.495 68 T N -0.932 113.614 114.554 -0.013 0.000 3.086 68 T HA 0.228 4.577 4.350 -0.002 0.000 0.250 68 T C 0.446 175.179 174.700 0.056 0.000 1.074 68 T CA 0.015 62.137 62.100 0.038 0.000 0.988 68 T CB -0.020 68.878 68.868 0.049 0.000 0.988 68 T HN 0.462 nan 8.240 nan 0.000 0.530 69 D N 1.882 122.263 120.400 -0.031 0.000 2.508 69 D HA 0.146 4.785 4.640 -0.002 0.000 0.224 69 D C 0.863 177.101 176.300 -0.103 0.000 1.171 69 D CA -1.042 52.878 54.000 -0.133 0.000 1.006 69 D CB -0.242 40.486 40.800 -0.120 0.000 1.073 69 D HN 0.446 nan 8.370 nan 0.000 0.513 70 F N 1.929 121.915 119.950 0.060 0.000 2.269 70 F HA -0.014 4.512 4.527 -0.002 0.000 0.301 70 F C 1.804 177.692 175.800 0.148 0.000 1.082 70 F CA 0.490 58.587 58.000 0.162 0.000 1.360 70 F CB -0.391 38.829 39.000 0.367 0.000 1.041 70 F HN 0.042 nan 8.300 nan 0.000 0.512 71 K N 1.198 121.437 120.400 -0.267 0.000 2.025 71 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 71 K C 2.155 178.726 176.600 -0.048 0.000 1.049 71 K CA 1.687 57.908 56.287 -0.109 0.000 0.933 71 K CB -0.358 32.003 32.500 -0.231 0.000 0.714 71 K HN 0.357 nan 8.250 nan 0.000 0.438 72 K N 1.152 121.503 120.400 -0.081 0.000 2.057 72 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 72 K C 2.151 178.748 176.600 -0.005 0.000 1.049 72 K CA 1.214 57.474 56.287 -0.045 0.000 0.931 72 K CB -0.108 32.357 32.500 -0.058 0.000 0.714 72 K HN 0.100 nan 8.250 nan 0.000 0.440 73 A N 0.709 123.537 122.820 0.015 0.000 1.908 73 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 73 A C 2.246 179.890 177.584 0.100 0.000 1.181 73 A CA 1.789 53.848 52.037 0.037 0.000 0.627 73 A CB -0.683 18.303 19.000 -0.024 0.000 0.818 73 A HN 0.188 nan 8.150 nan 0.000 0.445 74 V N -0.440 119.537 119.914 0.106 0.000 2.358 74 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 74 V C 2.471 178.505 176.094 -0.100 0.000 1.047 74 V CA 1.812 64.073 62.300 -0.064 0.000 1.035 74 V CB -0.722 30.991 31.823 -0.184 0.000 0.658 74 V HN 0.586 nan 8.190 nan 0.000 0.452 75 L N 0.508 121.706 121.223 -0.042 0.000 2.079 75 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 75 L C 1.525 178.412 176.870 0.028 0.000 1.081 75 L CA 2.072 56.903 54.840 -0.015 0.000 0.752 75 L CB -0.670 41.380 42.059 -0.014 0.000 0.896 75 L HN 0.327 nan 8.230 nan 0.000 0.433 76 D N -0.643 119.781 120.400 0.040 0.000 2.358 76 D HA 0.165 4.804 4.640 -0.002 0.000 0.224 76 D C 0.239 176.589 176.300 0.083 0.000 1.123 76 D CA 0.565 54.596 54.000 0.050 0.000 0.833 76 D CB 0.035 40.853 40.800 0.030 0.000 0.946 76 D HN 0.454 nan 8.370 nan 0.000 0.505 77 S N -1.181 114.602 115.700 0.139 0.000 2.595 77 S HA 0.352 4.821 4.470 -0.002 0.000 0.281 77 S C 0.281 175.006 174.600 0.209 0.000 1.117 77 S CA -0.835 57.467 58.200 0.170 0.000 0.873 77 S CB 2.724 66.045 63.200 0.202 0.000 1.108 77 S HN -0.227 nan 8.310 nan 0.000 0.477 78 D N 0.320 120.773 120.400 0.088 0.000 2.240 78 D HA 0.153 4.792 4.640 -0.002 0.000 0.206 78 D C 0.184 176.349 176.300 -0.225 0.000 0.963 78 D CA 1.059 55.055 54.000 -0.006 0.000 0.863 78 D CB 0.327 41.120 40.800 -0.013 0.000 0.973 78 D HN 0.344 nan 8.370 nan 0.000 0.501 79 V N 0.659 120.445 119.914 -0.214 0.000 2.760 79 V HA 0.288 4.407 4.120 -0.002 0.000 0.309 79 V C -0.472 175.484 176.094 -0.230 0.000 1.077 79 V CA -0.719 61.356 62.300 -0.375 0.000 0.910 79 V CB 2.343 33.933 31.823 -0.388 0.000 1.008 79 V HN -0.145 nan 8.190 nan 0.000 0.424 80 S N 3.871 119.439 115.700 -0.220 0.000 2.449 80 S HA 0.718 5.187 4.470 -0.002 0.000 0.310 80 S C -0.843 173.721 174.600 -0.060 0.000 1.096 80 S CA -0.302 57.951 58.200 0.089 0.000 1.095 80 S CB 0.730 64.122 63.200 0.320 0.000 1.007 80 S HN 0.445 nan 8.310 nan 0.000 0.474 81 F N 2.444 122.492 119.950 0.164 0.000 2.408 81 F HA 0.476 5.002 4.527 -0.002 0.000 0.344 81 F C 0.370 176.271 175.800 0.169 0.000 1.112 81 F CA -0.747 57.325 58.000 0.121 0.000 1.096 81 F CB 0.659 39.717 39.000 0.098 0.000 1.129 81 F HN 0.376 nan 8.300 nan 0.000 0.486 82 I N 3.682 124.417 120.570 0.274 0.000 2.312 82 I HA 0.165 4.334 4.170 -0.002 0.000 0.291 82 I C -0.364 175.860 176.117 0.178 0.000 1.031 82 I CA 0.028 61.443 61.300 0.193 0.000 1.293 82 I CB 0.736 38.776 38.000 0.067 0.000 1.403 82 I HN 0.653 nan 8.210 nan 0.000 0.484 83 C N 6.101 125.503 119.300 0.169 0.000 2.994 83 C HA 0.214 4.673 4.460 -0.002 0.000 0.250 83 C C 0.663 175.694 174.990 0.068 0.000 1.814 83 C CA -0.607 58.472 59.018 0.102 0.000 1.730 83 C CB -0.901 26.891 27.740 0.086 0.000 3.258 83 C HN 0.624 nan 8.230 nan 0.000 0.472 84 V N 0.208 120.166 119.914 0.074 0.000 3.264 84 V HA 0.819 4.937 4.120 -0.002 0.000 0.304 84 V C 0.851 176.936 176.094 -0.014 0.000 1.086 84 V CA 0.172 62.486 62.300 0.023 0.000 1.090 84 V CB 0.121 31.987 31.823 0.071 0.000 1.112 84 V HN 0.432 nan 8.190 nan 0.000 0.472 85 G N 1.002 109.719 108.800 -0.140 0.000 2.491 85 G HA2 0.465 4.424 3.960 -0.002 0.000 0.242 85 G HA3 0.465 4.424 3.960 -0.002 0.000 0.242 85 G C 0.289 175.235 174.900 0.076 0.000 1.266 85 G CA 0.296 45.335 45.100 -0.101 0.000 0.844 85 G HN 1.664 nan 8.290 nan 0.000 0.571 86 T N 0.188 114.795 114.554 0.089 0.000 3.504 86 T HA 0.465 4.814 4.350 -0.002 0.000 0.286 86 T C -2.044 172.728 174.700 0.120 0.000 1.530 86 T CA -1.195 60.984 62.100 0.132 0.000 1.652 86 T CB 1.258 70.188 68.868 0.102 0.000 0.895 86 T HN 0.470 nan 8.240 nan 0.000 0.674 87 P HA 0.383 nan 4.420 nan 0.000 0.275 87 P C -0.139 177.223 177.300 0.105 0.000 1.266 87 P CA -0.344 62.825 63.100 0.116 0.000 0.793 87 P CB 0.718 32.504 31.700 0.142 0.000 1.074 88 S N -0.206 115.544 115.700 0.083 0.000 2.580 88 S HA 0.157 4.625 4.470 -0.002 0.000 0.274 88 S C 0.533 175.169 174.600 0.060 0.000 1.329 88 S CA -0.539 57.703 58.200 0.070 0.000 1.036 88 S CB 0.304 63.539 63.200 0.058 0.000 0.919 88 S HN 0.261 nan 8.310 nan 0.000 0.515 89 K N 1.570 121.999 120.400 0.047 0.000 2.118 89 K HA 0.254 4.572 4.320 -0.002 0.000 0.240 89 K C 1.790 178.408 176.600 0.030 0.000 1.035 89 K CA -0.211 56.095 56.287 0.033 0.000 0.899 89 K CB 0.062 32.575 32.500 0.022 0.000 1.085 89 K HN 0.575 nan 8.250 nan 0.000 0.498 90 K N 1.154 121.567 120.400 0.022 0.000 2.152 90 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 90 K C 1.282 177.893 176.600 0.018 0.000 1.048 90 K CA 2.294 58.593 56.287 0.020 0.000 0.933 90 K CB -1.055 31.454 32.500 0.015 0.000 0.721 90 K HN 0.770 nan 8.250 nan 0.000 0.447 91 N N -1.311 117.400 118.700 0.017 0.000 2.398 91 N HA 0.172 4.911 4.740 -0.002 0.000 0.188 91 N C 1.306 176.827 175.510 0.018 0.000 1.122 91 N CA 1.065 54.124 53.050 0.015 0.000 0.866 91 N CB 0.393 38.886 38.487 0.011 0.000 0.970 91 N HN 0.692 nan 8.380 nan 0.000 0.462 92 G N -0.578 108.237 108.800 0.025 0.000 2.234 92 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.235 92 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.235 92 G C -0.200 174.722 174.900 0.035 0.000 0.997 92 G CA 0.187 45.306 45.100 0.031 0.000 0.623 92 G HN 0.613 nan 8.290 nan 0.000 0.514 93 D N 0.182 120.598 120.400 0.027 0.000 2.361 93 D HA 0.385 5.024 4.640 -0.002 0.000 0.239 93 D C 0.865 177.192 176.300 0.044 0.000 1.200 93 D CA -0.511 53.504 54.000 0.026 0.000 0.915 93 D CB 0.584 41.392 40.800 0.014 0.000 1.170 93 D HN 0.414 nan 8.370 nan 0.000 0.444 94 L N 2.296 123.549 121.223 0.050 0.000 2.462 94 L HA 0.133 4.472 4.340 -0.002 0.000 0.272 94 L C -0.273 176.633 176.870 0.060 0.000 1.166 94 L CA 0.201 55.087 54.840 0.076 0.000 0.880 94 L CB 0.382 42.495 42.059 0.089 0.000 1.142 94 L HN 0.217 nan 8.230 nan 0.000 0.473 95 D N 4.783 125.226 120.400 0.071 0.000 2.339 95 D HA 0.116 4.754 4.640 -0.002 0.000 0.241 95 D C 0.705 177.042 176.300 0.061 0.000 1.183 95 D CA 0.009 54.041 54.000 0.052 0.000 0.859 95 D CB 0.743 41.579 40.800 0.061 0.000 1.067 95 D HN 0.668 nan 8.370 nan 0.000 0.484 96 L N 3.146 124.386 121.223 0.028 0.000 2.591 96 L HA 0.183 4.522 4.340 -0.002 0.000 0.228 96 L C 2.366 179.230 176.870 -0.010 0.000 1.133 96 L CA 0.025 54.882 54.840 0.027 0.000 0.880 96 L CB 0.159 42.226 42.059 0.014 0.000 1.033 96 L HN 0.474 nan 8.230 nan 0.000 0.450 97 G N 0.152 108.902 108.800 -0.084 0.000 2.476 97 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.218 97 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.218 97 G C 1.244 176.018 174.900 -0.208 0.000 1.164 97 G CA 0.971 45.947 45.100 -0.207 0.000 0.768 97 G HN 0.300 nan 8.290 nan 0.000 0.560 98 Y N 0.377 120.683 120.300 0.011 0.000 2.220 98 Y HA 0.072 4.621 4.550 -0.002 0.000 0.291 98 Y C 2.861 178.757 175.900 -0.006 0.000 1.129 98 Y CA 0.187 58.293 58.100 0.010 0.000 1.161 98 Y CB -0.252 38.224 38.460 0.026 0.000 0.997 98 Y HN 0.049 nan 8.280 nan 0.000 0.522 99 I N 0.570 121.225 120.570 0.141 0.000 2.163 99 I HA -0.292 3.876 4.170 -0.002 0.000 0.243 99 I C 2.045 178.162 176.117 -0.000 0.000 1.085 99 I CA 1.734 63.070 61.300 0.060 0.000 1.347 99 I CB -1.096 36.936 38.000 0.054 0.000 1.044 99 I HN 0.376 nan 8.210 nan 0.000 0.408 100 E N 0.159 120.351 120.200 -0.013 0.000 2.051 100 E HA -0.180 4.168 4.350 -0.002 0.000 0.192 100 E C 2.111 178.672 176.600 -0.065 0.000 0.991 100 E CA 1.965 58.338 56.400 -0.045 0.000 0.799 100 E CB -0.124 29.549 29.700 -0.045 0.000 0.748 100 E HN 0.447 nan 8.360 nan 0.000 0.449 101 T N 0.626 115.151 114.554 -0.049 0.000 2.708 101 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 101 T C 2.004 176.639 174.700 -0.108 0.000 1.037 101 T CA 0.944 63.010 62.100 -0.058 0.000 1.146 101 T CB -0.262 68.594 68.868 -0.020 0.000 0.865 101 T HN 0.002 nan 8.240 nan 0.000 0.435 102 V N 0.545 120.407 119.914 -0.086 0.000 2.515 102 V HA -0.160 3.959 4.120 -0.002 0.000 0.250 102 V C 2.589 178.519 176.094 -0.275 0.000 1.058 102 V CA 1.433 63.631 62.300 -0.170 0.000 1.064 102 V CB -0.629 31.144 31.823 -0.083 0.000 0.675 102 V HN 0.653 nan 8.190 nan 0.000 0.461 103 C N -0.175 119.002 119.300 -0.205 0.000 2.429 103 C HA -0.116 4.342 4.460 -0.002 0.000 0.277 103 C C 2.741 177.562 174.990 -0.282 0.000 1.262 103 C CA 1.150 60.031 59.018 -0.229 0.000 1.733 103 C CB -1.275 26.373 27.740 -0.153 0.000 2.010 103 C HN 0.544 nan 8.230 nan 0.000 0.483 104 R N 0.729 121.075 120.500 -0.256 0.000 2.073 104 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 104 R C 2.120 178.206 176.300 -0.357 0.000 1.134 104 R CA 1.557 57.453 56.100 -0.339 0.000 0.952 104 R CB -0.371 29.817 30.300 -0.188 0.000 0.850 104 R HN 0.654 nan 8.270 nan 0.000 0.433 105 E N 0.525 120.546 120.200 -0.298 0.000 2.058 105 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 105 E C 2.028 178.483 176.600 -0.243 0.000 0.997 105 E CA 1.268 57.404 56.400 -0.439 0.000 0.801 105 E CB -0.136 28.931 29.700 -1.054 0.000 0.746 105 E HN 0.325 nan 8.360 nan 0.000 0.450 106 I N 0.735 121.103 120.570 -0.336 0.000 2.286 106 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 106 I C 2.521 178.483 176.117 -0.258 0.000 1.115 106 I CA 1.071 62.195 61.300 -0.292 0.000 1.392 106 I CB -0.555 37.185 38.000 -0.433 0.000 1.065 106 I HN 0.185 nan 8.210 nan 0.000 0.418 107 G N 0.969 109.560 108.800 -0.349 0.000 2.459 107 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.217 107 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.217 107 G C 1.436 176.180 174.900 -0.260 0.000 1.183 107 G CA 0.681 45.539 45.100 -0.403 0.000 0.776 107 G HN 0.208 nan 8.290 nan 0.000 0.552 108 F N 1.831 121.754 119.950 -0.045 0.000 2.171 108 F HA 0.086 4.611 4.527 -0.002 0.000 0.300 108 F C 3.004 178.833 175.800 0.047 0.000 1.090 108 F CA 0.475 58.492 58.000 0.028 0.000 1.293 108 F CB -0.714 38.347 39.000 0.102 0.000 1.013 108 F HN 0.257 nan 8.300 nan 0.000 0.486 109 A N 0.201 123.163 122.820 0.237 0.000 1.902 109 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 109 A C 2.293 179.876 177.584 -0.002 0.000 1.181 109 A CA 1.489 53.607 52.037 0.136 0.000 0.623 109 A CB -1.042 18.057 19.000 0.166 0.000 0.818 109 A HN 0.374 nan 8.150 nan 0.000 0.443 110 I N -1.053 119.471 120.570 -0.076 0.000 2.493 110 I HA -0.196 3.973 4.170 -0.002 0.000 0.254 110 I C 2.631 178.731 176.117 -0.028 0.000 1.160 110 I CA 1.197 62.432 61.300 -0.108 0.000 1.445 110 I CB -0.269 37.596 38.000 -0.225 0.000 1.086 110 I HN 0.389 nan 8.210 nan 0.000 0.433 111 R N 1.453 121.957 120.500 0.007 0.000 2.105 111 R HA -0.183 4.156 4.340 -0.002 0.000 0.239 111 R C 1.545 177.875 176.300 0.050 0.000 1.135 111 R CA 1.570 57.701 56.100 0.052 0.000 0.967 111 R CB -0.007 30.363 30.300 0.117 0.000 0.861 111 R HN 0.426 nan 8.270 nan 0.000 0.442 112 E N -0.108 120.118 120.200 0.044 0.000 2.479 112 E HA -0.005 4.344 4.350 -0.002 0.000 0.193 112 E C -0.175 176.433 176.600 0.014 0.000 1.049 112 E CA 0.022 56.439 56.400 0.028 0.000 0.870 112 E CB 0.485 30.199 29.700 0.024 0.000 0.944 112 E HN 0.101 nan 8.360 nan 0.000 0.492 113 K N 1.246 121.651 120.400 0.008 0.000 2.235 113 K HA 0.150 4.469 4.320 -0.002 0.000 0.266 113 K C 0.820 177.438 176.600 0.030 0.000 0.980 113 K CA -0.151 56.140 56.287 0.007 0.000 0.849 113 K CB 1.152 33.638 32.500 -0.024 0.000 1.098 113 K HN -0.088 nan 8.250 nan 0.000 0.445 114 S N 2.772 118.493 115.700 0.034 0.000 2.388 114 S HA -0.042 4.426 4.470 -0.002 0.000 0.223 114 S C 0.175 174.807 174.600 0.053 0.000 1.034 114 S CA 0.191 58.415 58.200 0.041 0.000 0.963 114 S CB -0.227 62.992 63.200 0.032 0.000 0.827 114 S HN 0.706 nan 8.310 nan 0.000 0.481 115 E N 1.645 121.879 120.200 0.057 0.000 2.404 115 E HA 0.186 4.535 4.350 -0.002 0.000 0.261 115 E C -0.010 176.650 176.600 0.100 0.000 1.074 115 E CA -0.484 55.957 56.400 0.069 0.000 0.917 115 E CB 0.464 30.205 29.700 0.068 0.000 0.965 115 E HN 0.269 nan 8.360 nan 0.000 0.433 116 R N 2.572 123.129 120.500 0.095 0.000 2.484 116 R HA -0.028 4.311 4.340 -0.002 0.000 0.293 116 R C -0.408 175.987 176.300 0.158 0.000 1.023 116 R CA 0.189 56.359 56.100 0.117 0.000 1.037 116 R CB 0.237 30.580 30.300 0.071 0.000 0.951 116 R HN 0.572 nan 8.270 nan 0.000 0.418 117 H N 2.132 121.253 119.070 0.084 0.000 2.567 117 H HA 0.348 4.902 4.556 -0.002 0.000 0.345 117 H C -0.909 174.469 175.328 0.084 0.000 1.169 117 H CA -0.515 55.569 56.048 0.061 0.000 1.227 117 H CB 2.042 31.822 29.762 0.030 0.000 1.607 117 H HN 0.555 nan 8.280 nan 0.000 0.534 118 T N 2.964 117.244 114.554 -0.456 0.000 2.879 118 T HA 0.294 4.643 4.350 -0.002 0.000 0.290 118 T C -0.891 173.628 174.700 -0.301 0.000 0.993 118 T CA -0.613 61.337 62.100 -0.251 0.000 0.975 118 T CB 1.273 69.991 68.868 -0.249 0.000 0.981 118 T HN 0.266 nan 8.240 nan 0.000 0.439 119 V N 3.831 123.686 119.914 -0.098 0.000 2.448 119 V HA 0.618 4.737 4.120 -0.002 0.000 0.295 119 V C -0.453 175.589 176.094 -0.086 0.000 1.025 119 V CA -0.734 61.514 62.300 -0.087 0.000 0.859 119 V CB 1.801 33.616 31.823 -0.015 0.000 0.988 119 V HN 0.701 nan 8.190 nan 0.000 0.431 120 V N 5.331 125.164 119.914 -0.135 0.000 2.483 120 V HA 0.396 4.515 4.120 -0.002 0.000 0.297 120 V C -0.192 175.939 176.094 0.062 0.000 1.027 120 V CA -0.695 61.564 62.300 -0.068 0.000 0.855 120 V CB 2.150 33.853 31.823 -0.200 0.000 0.995 120 V HN 0.615 nan 8.190 nan 0.000 0.424 121 V N 6.540 126.501 119.914 0.078 0.000 2.389 121 V HA 0.331 4.450 4.120 -0.002 0.000 0.264 121 V C 1.219 177.385 176.094 0.120 0.000 1.049 121 V CA -0.171 62.185 62.300 0.093 0.000 0.932 121 V CB 0.723 32.581 31.823 0.058 0.000 1.011 121 V HN 0.823 nan 8.190 nan 0.000 0.475 122 R N 1.689 122.279 120.500 0.150 0.000 2.206 122 R HA 0.134 4.472 4.340 -0.002 0.000 0.198 122 R C 0.846 177.150 176.300 0.006 0.000 0.986 122 R CA 0.006 56.156 56.100 0.084 0.000 1.029 122 R CB 0.280 30.634 30.300 0.090 0.000 0.966 122 R HN 0.615 nan 8.270 nan 0.000 0.487 123 S N 1.623 117.342 115.700 0.032 0.000 2.558 123 S HA -0.010 4.458 4.470 -0.002 0.000 0.291 123 S C 0.193 174.782 174.600 -0.018 0.000 1.306 123 S CA 0.362 58.567 58.200 0.009 0.000 1.056 123 S CB 0.968 64.192 63.200 0.041 0.000 0.836 123 S HN 0.105 nan 8.310 nan 0.000 0.504 124 T N 3.622 118.138 114.554 -0.063 0.000 2.799 124 T HA 0.390 4.739 4.350 -0.002 0.000 0.296 124 T C 0.207 174.911 174.700 0.007 0.000 0.947 124 T CA -0.380 61.647 62.100 -0.121 0.000 1.141 124 T CB -0.339 68.360 68.868 -0.281 0.000 0.891 124 T HN 0.557 nan 8.240 nan 0.000 0.533 125 V N 2.271 122.246 119.914 0.102 0.000 3.007 125 V HA 0.661 4.779 4.120 -0.002 0.000 0.311 125 V C -0.276 176.022 176.094 0.341 0.000 1.120 125 V CA -1.468 60.954 62.300 0.204 0.000 0.980 125 V CB 1.446 33.340 31.823 0.117 0.000 1.033 125 V HN 0.706 nan 8.190 nan 0.000 0.429 126 L N 2.885 124.258 121.223 0.250 0.000 2.473 126 L HA 0.289 4.628 4.340 -0.002 0.000 0.268 126 L C -1.214 175.707 176.870 0.086 0.000 1.215 126 L CA -1.132 53.770 54.840 0.103 0.000 0.823 126 L CB 0.649 42.675 42.059 -0.056 0.000 1.099 126 L HN 0.496 nan 8.230 nan 0.000 0.483 127 P HA -0.192 nan 4.420 nan 0.000 0.218 127 P C 1.059 178.382 177.300 0.039 0.000 1.154 127 P CA 1.535 64.665 63.100 0.051 0.000 0.872 127 P CB 0.139 31.856 31.700 0.029 0.000 0.790 128 G N -2.607 106.208 108.800 0.024 0.000 3.042 128 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.212 128 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.212 128 G C 1.149 176.063 174.900 0.024 0.000 1.166 128 G CA 0.281 45.394 45.100 0.020 0.000 0.767 128 G HN 0.146 nan 8.290 nan 0.000 0.546 129 T N 0.930 115.505 114.554 0.034 0.000 2.720 129 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 129 T C 2.582 177.300 174.700 0.030 0.000 1.037 129 T CA 1.368 63.489 62.100 0.035 0.000 1.144 129 T CB -0.127 68.773 68.868 0.053 0.000 0.864 129 T HN 0.082 nan 8.240 nan 0.000 0.444 130 V N 2.245 122.180 119.914 0.035 0.000 2.295 130 V HA -0.173 3.945 4.120 -0.002 0.000 0.246 130 V C 2.435 178.545 176.094 0.026 0.000 1.049 130 V CA 1.652 63.971 62.300 0.032 0.000 1.024 130 V CB -0.596 31.249 31.823 0.036 0.000 0.648 130 V HN 0.412 nan 8.190 nan 0.000 0.447 131 N N 0.542 119.255 118.700 0.021 0.000 2.216 131 N HA -0.081 4.658 4.740 -0.002 0.000 0.183 131 N C 1.528 177.045 175.510 0.012 0.000 1.017 131 N CA 1.124 54.182 53.050 0.015 0.000 0.861 131 N CB -0.353 38.140 38.487 0.011 0.000 0.986 131 N HN 0.467 nan 8.380 nan 0.000 0.428 132 N N -0.693 118.013 118.700 0.011 0.000 2.356 132 N HA 0.085 4.824 4.740 -0.002 0.000 0.178 132 N C 1.084 176.596 175.510 0.004 0.000 1.075 132 N CA 0.269 53.324 53.050 0.007 0.000 0.889 132 N CB 0.950 39.441 38.487 0.006 0.000 0.999 132 N HN 0.066 nan 8.380 nan 0.000 0.464 133 V N -0.944 118.974 119.914 0.006 0.000 3.279 133 V HA 0.087 4.206 4.120 -0.002 0.000 0.213 133 V C 2.070 178.160 176.094 -0.007 0.000 1.335 133 V CA 0.183 62.483 62.300 -0.002 0.000 1.317 133 V CB -0.016 31.808 31.823 0.002 0.000 1.209 133 V HN -0.173 nan 8.190 nan 0.000 0.525 134 V N 0.808 120.724 119.914 0.003 0.000 2.237 134 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 134 V C 2.226 178.330 176.094 0.017 0.000 1.046 134 V CA 2.652 64.952 62.300 -0.000 0.000 1.007 134 V CB -0.439 31.393 31.823 0.015 0.000 0.638 134 V HN 0.426 nan 8.190 nan 0.000 0.445 135 I N -0.087 120.512 120.570 0.047 0.000 2.202 135 I HA -0.139 4.030 4.170 -0.002 0.000 0.242 135 I C -0.132 176.028 176.117 0.072 0.000 1.091 135 I CA 1.586 62.942 61.300 0.094 0.000 1.368 135 I CB -1.427 36.614 38.000 0.068 0.000 1.058 135 I HN 0.354 nan 8.210 nan 0.000 0.410 136 P HA -0.180 nan 4.420 nan 0.000 0.216 136 P C 1.920 179.209 177.300 -0.019 0.000 1.153 136 P CA 1.572 64.677 63.100 0.009 0.000 0.858 136 P CB -0.001 31.698 31.700 -0.001 0.000 0.789 137 L N -1.534 119.662 121.223 -0.045 0.000 2.056 137 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 137 L C 2.472 179.244 176.870 -0.163 0.000 1.078 137 L CA 1.335 56.113 54.840 -0.104 0.000 0.749 137 L CB -0.758 41.235 42.059 -0.110 0.000 0.901 137 L HN -0.078 nan 8.230 nan 0.000 0.433 138 I N -0.409 120.078 120.570 -0.138 0.000 2.252 138 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 138 I C 2.424 178.440 176.117 -0.167 0.000 1.102 138 I CA 1.244 62.398 61.300 -0.244 0.000 1.385 138 I CB -0.323 37.489 38.000 -0.312 0.000 1.064 138 I HN 0.305 nan 8.210 nan 0.000 0.414 139 E N 1.017 121.245 120.200 0.047 0.000 2.051 139 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 139 E C 2.080 178.683 176.600 0.005 0.000 0.991 139 E CA 1.628 58.099 56.400 0.119 0.000 0.799 139 E CB -0.372 29.410 29.700 0.137 0.000 0.748 139 E HN 0.679 nan 8.360 nan 0.000 0.449 140 D N 0.455 120.827 120.400 -0.045 0.000 2.117 140 D HA -0.131 4.507 4.640 -0.002 0.000 0.197 140 D C 2.034 178.260 176.300 -0.123 0.000 0.987 140 D CA 1.349 55.312 54.000 -0.061 0.000 0.829 140 D CB -0.888 39.876 40.800 -0.061 0.000 0.961 140 D HN 0.207 nan 8.370 nan 0.000 0.460 141 C N 0.585 119.713 119.300 -0.288 0.000 2.495 141 C HA 0.189 4.648 4.460 -0.002 0.000 0.275 141 C C 3.177 177.968 174.990 -0.331 0.000 1.392 141 C CA 1.268 59.934 59.018 -0.586 0.000 1.766 141 C CB -0.294 26.725 27.740 -1.201 0.000 1.933 141 C HN 0.676 nan 8.230 nan 0.000 0.519 142 S N -0.160 115.418 115.700 -0.203 0.000 2.470 142 S HA 0.287 4.756 4.470 -0.002 0.000 0.222 142 S C 1.681 176.288 174.600 0.013 0.000 1.024 142 S CA 1.195 59.341 58.200 -0.090 0.000 0.931 142 S CB -0.348 62.759 63.200 -0.154 0.000 0.791 142 S HN 0.998 nan 8.310 nan 0.000 0.513 143 G N 1.151 109.966 108.800 0.024 0.000 2.148 143 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 143 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 143 G C -0.039 174.907 174.900 0.077 0.000 0.981 143 G CA 0.588 45.720 45.100 0.052 0.000 0.670 143 G HN 0.648 nan 8.290 nan 0.000 0.528 144 K N -0.454 120.021 120.400 0.126 0.000 2.316 144 K HA 0.831 5.150 4.320 -0.002 0.000 0.234 144 K C 0.011 176.759 176.600 0.246 0.000 1.054 144 K CA -0.217 56.184 56.287 0.189 0.000 0.879 144 K CB 1.251 33.906 32.500 0.258 0.000 1.252 144 K HN 0.393 nan 8.250 nan 0.000 0.471 145 K N 0.482 120.950 120.400 0.114 0.000 2.270 145 K HA 0.656 4.974 4.320 -0.002 0.000 0.255 145 K C -0.528 175.737 176.600 -0.559 0.000 0.936 145 K CA -0.647 55.588 56.287 -0.086 0.000 0.809 145 K CB 1.486 33.938 32.500 -0.080 0.000 1.131 145 K HN 0.728 nan 8.250 nan 0.000 0.427 146 A N 0.796 123.165 122.820 -0.750 0.000 2.511 146 A HA 0.569 4.888 4.320 -0.002 0.000 0.242 146 A C 1.700 178.942 177.584 -0.571 0.000 1.069 146 A CA 1.332 52.712 52.037 -1.096 0.000 0.763 146 A CB -0.701 18.001 19.000 -0.497 0.000 1.001 146 A HN 2.526 nan 8.150 nan 0.000 0.498 147 G N 0.957 109.453 108.800 -0.507 0.000 5.045 147 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.229 147 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.229 147 G C 1.188 175.965 174.900 -0.205 0.000 1.440 147 G CA 0.928 45.873 45.100 -0.258 0.000 0.936 147 G HN 1.417 nan 8.290 nan 0.000 0.690 148 V N 1.405 121.205 119.914 -0.189 0.000 2.261 148 V HA -0.079 4.040 4.120 -0.002 0.000 0.246 148 V C 2.374 178.414 176.094 -0.091 0.000 1.047 148 V CA 2.973 65.205 62.300 -0.113 0.000 1.015 148 V CB -0.530 31.242 31.823 -0.085 0.000 0.642 148 V HN 0.573 nan 8.190 nan 0.000 0.446 149 D N -0.860 119.466 120.400 -0.123 0.000 2.338 149 D HA 0.162 4.800 4.640 -0.002 0.000 0.224 149 D C 0.405 176.773 176.300 0.113 0.000 0.967 149 D CA 0.675 54.684 54.000 0.014 0.000 0.896 149 D CB 0.408 41.271 40.800 0.105 0.000 1.028 149 D HN 0.578 nan 8.370 nan 0.000 0.493 150 F N -0.504 119.449 119.950 0.006 0.000 2.588 150 F HA 0.716 5.241 4.527 -0.002 0.000 0.310 150 F C 0.109 175.899 175.800 -0.016 0.000 1.082 150 F CA -1.585 56.419 58.000 0.008 0.000 0.929 150 F CB 1.224 40.241 39.000 0.028 0.000 1.254 150 F HN -0.198 nan 8.300 nan 0.000 0.455 151 G N 1.093 109.961 108.800 0.114 0.000 2.448 151 G HA2 0.569 4.528 3.960 -0.002 0.000 0.285 151 G HA3 0.569 4.528 3.960 -0.002 0.000 0.285 151 G C -1.585 173.371 174.900 0.093 0.000 1.176 151 G CA -0.808 44.301 45.100 0.014 0.000 0.852 151 G HN 0.743 nan 8.290 nan 0.000 0.530 152 V N 0.523 120.451 119.914 0.023 0.000 2.808 152 V HA 0.902 5.021 4.120 -0.002 0.000 0.308 152 V C 0.462 176.563 176.094 0.013 0.000 1.099 152 V CA 0.043 62.374 62.300 0.052 0.000 0.920 152 V CB 1.577 33.447 31.823 0.078 0.000 1.014 152 V HN 1.295 nan 8.190 nan 0.000 0.425 153 G N 1.819 110.628 108.800 0.015 0.000 2.645 153 G HA2 0.803 4.761 3.960 -0.002 0.000 0.292 153 G HA3 0.803 4.761 3.960 -0.002 0.000 0.292 153 G C -0.793 174.130 174.900 0.038 0.000 1.415 153 G CA 0.108 45.221 45.100 0.021 0.000 0.785 153 G HN 0.909 nan 8.290 nan 0.000 0.483 154 T N -1.961 112.624 114.554 0.052 0.000 2.916 154 T HA 0.710 5.058 4.350 -0.002 0.000 0.292 154 T C -0.554 174.196 174.700 0.084 0.000 1.064 154 T CA -0.840 61.299 62.100 0.066 0.000 1.011 154 T CB 2.212 71.112 68.868 0.053 0.000 1.152 154 T HN 0.842 nan 8.240 nan 0.000 0.510 155 N N 1.627 120.379 118.700 0.086 0.000 2.946 155 N HA 0.233 4.971 4.740 -0.002 0.000 0.213 155 N C -3.178 172.307 175.510 -0.041 0.000 1.440 155 N CA -1.032 52.063 53.050 0.076 0.000 0.745 155 N CB 1.447 40.084 38.487 0.251 0.000 1.471 155 N HN 0.329 nan 8.380 nan 0.000 0.569 156 P HA 0.020 nan 4.420 nan 0.000 0.269 156 P C -0.732 176.195 177.300 -0.622 0.000 1.217 156 P CA 0.454 63.347 63.100 -0.345 0.000 0.783 156 P CB 0.540 32.014 31.700 -0.377 0.000 0.898 157 E N 0.327 120.139 120.200 -0.646 0.000 2.207 157 E HA 0.508 4.857 4.350 -0.002 0.000 0.270 157 E C -1.097 175.031 176.600 -0.788 0.000 0.927 157 E CA -0.478 55.554 56.400 -0.612 0.000 0.799 157 E CB 0.584 30.134 29.700 -0.250 0.000 1.172 157 E HN 0.207 nan 8.360 nan 0.000 0.404 158 F N 0.851 120.784 119.950 -0.028 0.000 2.735 158 F HA 0.327 4.853 4.527 -0.002 0.000 0.308 158 F C -0.265 175.558 175.800 0.038 0.000 1.112 158 F CA -0.628 57.380 58.000 0.013 0.000 1.235 158 F CB 0.122 39.129 39.000 0.011 0.000 1.027 158 F HN 0.242 nan 8.300 nan 0.000 0.528 159 L N 1.529 122.824 121.223 0.120 0.000 2.456 159 L HA 0.315 4.654 4.340 -0.002 0.000 0.272 159 L C 0.410 177.346 176.870 0.110 0.000 1.189 159 L CA -0.046 54.866 54.840 0.120 0.000 0.846 159 L CB 0.434 42.556 42.059 0.106 0.000 1.111 159 L HN 0.098 nan 8.230 nan 0.000 0.475 160 R N 1.854 122.416 120.500 0.103 0.000 2.393 160 R HA 0.324 4.662 4.340 -0.002 0.000 0.310 160 R C -0.641 175.703 176.300 0.073 0.000 0.968 160 R CA -0.786 55.360 56.100 0.077 0.000 0.867 160 R CB 1.464 31.800 30.300 0.059 0.000 1.124 160 R HN 0.550 nan 8.270 nan 0.000 0.450 161 E N 1.104 121.338 120.200 0.056 0.000 2.413 161 E HA -0.075 4.274 4.350 -0.002 0.000 0.263 161 E C 0.326 176.961 176.600 0.060 0.000 1.015 161 E CA 0.888 57.330 56.400 0.070 0.000 0.916 161 E CB 0.676 30.382 29.700 0.009 0.000 0.947 161 E HN 0.872 nan 8.360 nan 0.000 0.440 162 S N 0.620 116.369 115.700 0.081 0.000 2.000 162 S HA -0.232 4.237 4.470 -0.002 0.000 0.243 162 S C 0.785 175.421 174.600 0.060 0.000 1.092 162 S CA 1.331 59.569 58.200 0.064 0.000 1.426 162 S CB -1.770 61.456 63.200 0.043 0.000 1.779 162 S HN 0.773 nan 8.310 nan 0.000 0.565 163 T N -1.714 112.880 114.554 0.068 0.000 3.393 163 T HA 0.831 5.180 4.350 -0.002 0.000 0.298 163 T C 1.429 176.187 174.700 0.097 0.000 1.004 163 T CA 0.786 62.931 62.100 0.076 0.000 0.956 163 T CB 0.544 69.452 68.868 0.067 0.000 1.182 163 T HN 1.235 nan 8.240 nan 0.000 0.497 164 A N 1.798 124.676 122.820 0.097 0.000 1.902 164 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 164 A C 2.052 179.716 177.584 0.134 0.000 1.181 164 A CA 1.237 53.342 52.037 0.113 0.000 0.623 164 A CB -0.675 18.386 19.000 0.102 0.000 0.818 164 A HN 0.614 nan 8.150 nan 0.000 0.443 165 I N -0.123 120.508 120.570 0.102 0.000 2.202 165 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 165 I C 3.114 179.329 176.117 0.163 0.000 1.091 165 I CA 1.674 63.034 61.300 0.100 0.000 1.368 165 I CB -0.382 37.645 38.000 0.046 0.000 1.058 165 I HN 0.421 nan 8.210 nan 0.000 0.410 166 K N 0.256 120.759 120.400 0.173 0.000 2.063 166 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 166 K C 1.676 178.443 176.600 0.278 0.000 1.048 166 K CA 2.133 58.576 56.287 0.259 0.000 0.928 166 K CB -1.071 31.555 32.500 0.210 0.000 0.713 166 K HN 0.324 nan 8.250 nan 0.000 0.442 167 D N -1.204 119.318 120.400 0.204 0.000 2.144 167 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 167 D C 1.764 178.160 176.300 0.161 0.000 0.984 167 D CA 1.171 55.279 54.000 0.180 0.000 0.834 167 D CB -0.344 40.546 40.800 0.150 0.000 0.955 167 D HN 0.598 nan 8.370 nan 0.000 0.465 168 Y N 1.818 122.151 120.300 0.056 0.000 2.145 168 Y HA -0.182 4.366 4.550 -0.002 0.000 0.286 168 Y C 1.705 177.581 175.900 -0.039 0.000 1.145 168 Y CA 1.569 59.680 58.100 0.019 0.000 1.148 168 Y CB -0.018 38.447 38.460 0.008 0.000 0.981 168 Y HN -0.157 nan 8.280 nan 0.000 0.507 169 D N -0.601 119.874 120.400 0.125 0.000 2.144 169 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 169 D C -0.104 175.769 176.300 -0.711 0.000 0.978 169 D CA 1.451 55.275 54.000 -0.293 0.000 0.833 169 D CB -0.148 40.396 40.800 -0.428 0.000 0.961 169 D HN 0.280 nan 8.370 nan 0.000 0.470 170 F N 0.826 120.818 119.950 0.069 0.000 2.584 170 F HA 0.284 4.810 4.527 -0.002 0.000 0.328 170 F C -2.155 173.655 175.800 0.017 0.000 1.407 170 F CA -1.932 56.090 58.000 0.036 0.000 1.145 170 F CB 1.146 40.168 39.000 0.038 0.000 1.440 170 F HN -0.235 nan 8.300 nan 0.000 0.580 171 P HA 0.222 nan 4.420 nan 0.000 0.276 171 P C -2.060 175.261 177.300 0.035 0.000 1.244 171 P CA -1.248 61.880 63.100 0.047 0.000 0.801 171 P CB 1.485 33.166 31.700 -0.032 0.000 1.006 172 P HA -0.001 nan 4.420 nan 0.000 0.221 172 P C 0.561 177.819 177.300 -0.069 0.000 1.150 172 P CA 1.529 64.605 63.100 -0.041 0.000 0.800 172 P CB 0.140 31.787 31.700 -0.089 0.000 0.787 173 M N -4.526 115.018 119.600 -0.093 0.000 2.853 173 M HA 0.415 4.893 4.480 -0.002 0.000 0.273 173 M C -1.913 174.354 176.300 -0.054 0.000 1.128 173 M CA -0.660 54.589 55.300 -0.085 0.000 0.814 173 M CB 1.624 34.150 32.600 -0.124 0.000 1.667 173 M HN -0.490 nan 8.290 nan 0.000 0.519 174 T N 1.677 116.191 114.554 -0.066 0.000 2.797 174 T HA 0.675 5.024 4.350 -0.002 0.000 0.279 174 T C -0.870 173.820 174.700 -0.016 0.000 0.991 174 T CA -0.493 61.531 62.100 -0.127 0.000 0.979 174 T CB 1.757 70.451 68.868 -0.288 0.000 0.943 174 T HN 0.466 nan 8.240 nan 0.000 0.444 175 V N 5.068 125.023 119.914 0.068 0.000 2.448 175 V HA 0.553 4.671 4.120 -0.002 0.000 0.295 175 V C -0.361 175.762 176.094 0.049 0.000 1.025 175 V CA -0.749 61.612 62.300 0.101 0.000 0.859 175 V CB 1.523 33.495 31.823 0.249 0.000 0.988 175 V HN 0.786 nan 8.190 nan 0.000 0.431 176 I N 3.506 124.109 120.570 0.056 0.000 2.436 176 I HA 0.573 4.741 4.170 -0.002 0.000 0.289 176 I C 0.654 176.807 176.117 0.059 0.000 1.010 176 I CA -0.388 60.952 61.300 0.067 0.000 1.098 176 I CB 2.034 40.082 38.000 0.080 0.000 1.266 176 I HN 0.715 nan 8.210 nan 0.000 0.434 177 G N 4.658 113.493 108.800 0.057 0.000 2.329 177 G HA2 0.408 4.366 3.960 -0.002 0.000 0.309 177 G HA3 0.408 4.366 3.960 -0.002 0.000 0.309 177 G C -0.764 174.160 174.900 0.040 0.000 1.110 177 G CA -0.233 44.896 45.100 0.049 0.000 0.923 177 G HN 0.658 nan 8.290 nan 0.000 0.430 178 E N 2.765 122.984 120.200 0.031 0.000 2.171 178 E HA 0.535 4.884 4.350 -0.002 0.000 0.271 178 E C -0.117 176.489 176.600 0.010 0.000 0.916 178 E CA -0.666 55.747 56.400 0.021 0.000 0.774 178 E CB 1.343 31.056 29.700 0.021 0.000 1.128 178 E HN 0.394 nan 8.360 nan 0.000 0.403 179 L N 2.494 123.717 121.223 0.000 0.000 3.194 179 L HA 0.215 4.553 4.340 -0.002 0.000 0.183 179 L C 0.294 177.151 176.870 -0.022 0.000 1.359 179 L CA -0.638 54.194 54.840 -0.013 0.000 1.759 179 L CB -0.074 41.972 42.059 -0.021 0.000 1.854 179 L HN 0.641 nan 8.230 nan 0.000 0.906 180 D N 1.127 121.506 120.400 -0.036 0.000 2.424 180 D HA 0.032 4.670 4.640 -0.002 0.000 0.244 180 D C 0.617 176.903 176.300 -0.023 0.000 1.134 180 D CA 0.403 54.379 54.000 -0.039 0.000 0.881 180 D CB 1.716 42.479 40.800 -0.060 0.000 1.191 180 D HN 0.237 nan 8.370 nan 0.000 0.445 181 K N 2.596 122.985 120.400 -0.019 0.000 2.097 181 K HA -0.255 4.063 4.320 -0.002 0.000 0.206 181 K C 2.084 178.679 176.600 -0.008 0.000 1.049 181 K CA 2.083 58.364 56.287 -0.009 0.000 0.933 181 K CB -1.056 31.439 32.500 -0.007 0.000 0.717 181 K HN 0.630 nan 8.250 nan 0.000 0.442 182 Q N 0.466 120.257 119.800 -0.015 0.000 2.077 182 Q HA -0.146 4.192 4.340 -0.002 0.000 0.206 182 Q C 2.282 178.271 176.000 -0.018 0.000 0.989 182 Q CA 2.891 58.684 55.803 -0.015 0.000 0.853 182 Q CB -0.797 27.928 28.738 -0.020 0.000 0.907 182 Q HN 0.600 nan 8.270 nan 0.000 0.418 183 T N -0.646 113.894 114.554 -0.024 0.000 2.737 183 T HA -0.083 4.266 4.350 -0.002 0.000 0.265 183 T C 1.611 176.306 174.700 -0.008 0.000 1.038 183 T CA 1.222 63.303 62.100 -0.031 0.000 1.144 183 T CB -0.860 67.989 68.868 -0.033 0.000 0.866 183 T HN 0.605 nan 8.240 nan 0.000 0.434 184 G N 1.591 110.396 108.800 0.008 0.000 2.440 184 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.218 184 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.218 184 G C 1.291 176.214 174.900 0.038 0.000 1.154 184 G CA 1.016 46.135 45.100 0.031 0.000 0.767 184 G HN 0.380 nan 8.290 nan 0.000 0.552 185 D N 0.401 120.814 120.400 0.022 0.000 2.117 185 D HA -0.047 4.592 4.640 -0.002 0.000 0.197 185 D C 2.626 178.940 176.300 0.023 0.000 0.987 185 D CA 0.376 54.390 54.000 0.024 0.000 0.829 185 D CB -0.286 40.522 40.800 0.013 0.000 0.961 185 D HN 0.293 nan 8.370 nan 0.000 0.460 186 L N 0.126 121.352 121.223 0.005 0.000 2.046 186 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 186 L C 2.465 179.336 176.870 0.001 0.000 1.077 186 L CA 0.673 55.506 54.840 -0.011 0.000 0.747 186 L CB -0.277 41.752 42.059 -0.050 0.000 0.896 186 L HN 0.057 nan 8.230 nan 0.000 0.432 187 L N -0.649 120.597 121.223 0.038 0.000 2.093 187 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 187 L C 2.762 179.734 176.870 0.170 0.000 1.085 187 L CA 0.932 55.846 54.840 0.123 0.000 0.755 187 L CB -0.589 41.596 42.059 0.210 0.000 0.904 187 L HN 0.317 nan 8.230 nan 0.000 0.435 188 E N 0.941 121.220 120.200 0.132 0.000 2.118 188 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 188 E C 1.819 178.478 176.600 0.098 0.000 0.992 188 E CA 1.570 58.048 56.400 0.130 0.000 0.804 188 E CB 0.063 29.813 29.700 0.084 0.000 0.741 188 E HN 0.552 nan 8.360 nan 0.000 0.458 189 E N 0.137 120.371 120.200 0.056 0.000 2.077 189 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 189 E C 2.402 179.020 176.600 0.030 0.000 0.989 189 E CA 1.090 57.516 56.400 0.044 0.000 0.800 189 E CB -0.137 29.586 29.700 0.037 0.000 0.746 189 E HN 0.349 nan 8.360 nan 0.000 0.452 190 I N 0.054 120.593 120.570 -0.051 0.000 2.286 190 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 190 I C 1.478 177.442 176.117 -0.254 0.000 1.115 190 I CA 1.221 62.400 61.300 -0.202 0.000 1.392 190 I CB -0.056 37.669 38.000 -0.458 0.000 1.065 190 I HN 0.119 nan 8.210 nan 0.000 0.418 191 Y N -0.349 119.999 120.300 0.080 0.000 2.458 191 Y HA 0.164 4.713 4.550 -0.002 0.000 0.256 191 Y C 2.179 178.096 175.900 0.028 0.000 1.159 191 Y CA -0.282 57.839 58.100 0.035 0.000 1.261 191 Y CB -0.455 38.008 38.460 0.005 0.000 1.119 191 Y HN 0.009 nan 8.280 nan 0.000 0.524 192 R N 1.253 121.839 120.500 0.143 0.000 2.103 192 R HA -0.220 4.119 4.340 -0.002 0.000 0.242 192 R C 1.266 177.614 176.300 0.079 0.000 1.142 192 R CA 2.172 58.331 56.100 0.099 0.000 0.960 192 R CB -0.085 30.257 30.300 0.070 0.000 0.858 192 R HN 0.398 nan 8.270 nan 0.000 0.439 193 E N 0.152 120.396 120.200 0.074 0.000 2.482 193 E HA -0.006 4.343 4.350 -0.002 0.000 0.196 193 E C -0.064 176.563 176.600 0.045 0.000 1.047 193 E CA -0.080 56.353 56.400 0.054 0.000 0.869 193 E CB 0.085 29.812 29.700 0.044 0.000 0.836 193 E HN 0.350 nan 8.360 nan 0.000 0.520 194 L N 1.571 122.827 121.223 0.056 0.000 2.416 194 L HA 0.058 4.397 4.340 -0.002 0.000 0.272 194 L C 0.495 177.385 176.870 0.032 0.000 1.161 194 L CA -0.368 54.484 54.840 0.020 0.000 0.845 194 L CB 0.383 42.450 42.059 0.013 0.000 1.119 194 L HN -0.104 nan 8.230 nan 0.000 0.464 195 D N 3.086 123.512 120.400 0.043 0.000 2.608 195 D HA 0.463 5.102 4.640 -0.002 0.000 0.224 195 D C -0.452 175.887 176.300 0.066 0.000 1.123 195 D CA 0.189 54.234 54.000 0.074 0.000 1.030 195 D CB 0.091 40.968 40.800 0.128 0.000 1.093 195 D HN 0.599 nan 8.370 nan 0.000 0.497 196 A N 2.339 125.181 122.820 0.037 0.000 2.597 196 A HA 0.588 4.907 4.320 -0.002 0.000 0.292 196 A C -2.803 174.786 177.584 0.009 0.000 1.057 196 A CA -1.256 50.793 52.037 0.019 0.000 0.674 196 A CB 0.770 19.773 19.000 0.005 0.000 1.278 196 A HN 0.218 nan 8.150 nan 0.000 0.416 197 P HA 0.511 nan 4.420 nan 0.000 0.271 197 P C -0.857 176.440 177.300 -0.006 0.000 1.218 197 P CA 0.130 63.228 63.100 -0.003 0.000 0.780 197 P CB 0.373 32.065 31.700 -0.014 0.000 0.901 198 I N 3.025 123.600 120.570 0.008 0.000 2.339 198 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 198 I C 0.080 176.206 176.117 0.015 0.000 0.994 198 I CA -0.533 60.776 61.300 0.015 0.000 1.191 198 I CB 0.857 38.885 38.000 0.046 0.000 1.343 198 I HN 0.120 nan 8.210 nan 0.000 0.458 199 I N 6.853 127.430 120.570 0.013 0.000 2.382 199 I HA 0.396 4.564 4.170 -0.002 0.000 0.286 199 I C -0.212 175.922 176.117 0.029 0.000 1.002 199 I CA -0.529 60.780 61.300 0.015 0.000 1.135 199 I CB 1.206 39.209 38.000 0.005 0.000 1.288 199 I HN 0.445 nan 8.210 nan 0.000 0.448 200 R N 6.291 126.808 120.500 0.028 0.000 2.295 200 R HA 0.585 4.924 4.340 -0.002 0.000 0.324 200 R C -0.646 175.671 176.300 0.029 0.000 0.968 200 R CA -0.845 55.275 56.100 0.033 0.000 0.837 200 R CB 1.528 31.848 30.300 0.033 0.000 1.133 200 R HN 0.384 nan 8.270 nan 0.000 0.450 201 K N 0.704 121.124 120.400 0.033 0.000 2.399 201 K HA 0.346 4.665 4.320 -0.002 0.000 0.260 201 K C -0.067 176.552 176.600 0.031 0.000 1.049 201 K CA -0.747 55.559 56.287 0.031 0.000 0.890 201 K CB 1.271 33.792 32.500 0.036 0.000 1.430 201 K HN 0.629 nan 8.250 nan 0.000 0.459 202 T N -2.148 112.424 114.554 0.030 0.000 2.802 202 T HA 0.111 4.459 4.350 -0.002 0.000 0.305 202 T C 1.596 176.319 174.700 0.037 0.000 1.053 202 T CA -0.569 61.548 62.100 0.028 0.000 1.058 202 T CB 0.430 69.313 68.868 0.025 0.000 0.988 202 T HN 0.146 nan 8.240 nan 0.000 0.539 203 V N 1.901 121.836 119.914 0.035 0.000 2.287 203 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 203 V C 2.769 178.894 176.094 0.053 0.000 1.053 203 V CA 2.278 64.604 62.300 0.043 0.000 1.027 203 V CB -1.117 30.728 31.823 0.037 0.000 0.646 203 V HN 0.912 nan 8.190 nan 0.000 0.447 204 E N -0.061 120.168 120.200 0.047 0.000 2.058 204 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 204 E C 2.140 178.777 176.600 0.063 0.000 0.997 204 E CA 1.466 57.897 56.400 0.052 0.000 0.801 204 E CB -0.487 29.237 29.700 0.040 0.000 0.746 204 E HN 0.421 nan 8.360 nan 0.000 0.450 205 V N 0.872 120.820 119.914 0.056 0.000 2.358 205 V HA -0.259 3.859 4.120 -0.002 0.000 0.246 205 V C 2.195 178.333 176.094 0.074 0.000 1.047 205 V CA 1.724 64.060 62.300 0.060 0.000 1.035 205 V CB -0.806 31.046 31.823 0.048 0.000 0.658 205 V HN 0.365 nan 8.190 nan 0.000 0.452 206 A N -0.274 122.590 122.820 0.074 0.000 1.883 206 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 206 A C 2.193 179.841 177.584 0.106 0.000 1.186 206 A CA 1.786 53.876 52.037 0.087 0.000 0.624 206 A CB -0.406 18.637 19.000 0.072 0.000 0.822 206 A HN 0.524 nan 8.150 nan 0.000 0.444 207 E N -0.716 119.551 120.200 0.112 0.000 2.107 207 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 207 E C 2.062 178.805 176.600 0.238 0.000 0.982 207 E CA 0.797 57.294 56.400 0.161 0.000 0.809 207 E CB -0.438 29.367 29.700 0.175 0.000 0.756 207 E HN 0.485 nan 8.360 nan 0.000 0.459 208 M N 0.368 120.074 119.600 0.177 0.000 2.108 208 M HA -0.101 4.377 4.480 -0.002 0.000 0.261 208 M C 2.407 178.805 176.300 0.164 0.000 1.066 208 M CA 1.018 56.419 55.300 0.168 0.000 1.107 208 M CB -0.785 31.875 32.600 0.099 0.000 1.356 208 M HN 0.081 nan 8.290 nan 0.000 0.406 209 I N -0.171 120.478 120.570 0.132 0.000 2.163 209 I HA -0.332 3.836 4.170 -0.002 0.000 0.243 209 I C 2.483 178.698 176.117 0.163 0.000 1.085 209 I CA 1.248 62.619 61.300 0.119 0.000 1.347 209 I CB -0.488 37.580 38.000 0.112 0.000 1.044 209 I HN 0.196 nan 8.210 nan 0.000 0.408 210 K N 0.909 121.419 120.400 0.184 0.000 2.009 210 K HA -0.230 4.089 4.320 -0.002 0.000 0.210 210 K C 2.041 178.660 176.600 0.031 0.000 1.049 210 K CA 1.988 58.357 56.287 0.136 0.000 0.929 210 K CB -0.818 31.657 32.500 -0.042 0.000 0.714 210 K HN 0.225 nan 8.250 nan 0.000 0.440 211 Y N 0.890 121.230 120.300 0.066 0.000 2.165 211 Y HA -0.216 4.333 4.550 -0.002 0.000 0.286 211 Y C 2.434 178.359 175.900 0.042 0.000 1.155 211 Y CA 2.171 60.300 58.100 0.048 0.000 1.164 211 Y CB -0.757 37.729 38.460 0.044 0.000 0.978 211 Y HN 0.139 nan 8.280 nan 0.000 0.513 212 T N -1.119 113.553 114.554 0.196 0.000 2.788 212 T HA -0.230 4.119 4.350 -0.002 0.000 0.268 212 T C 2.116 176.862 174.700 0.076 0.000 1.044 212 T CA 1.471 63.644 62.100 0.122 0.000 1.139 212 T CB -0.844 68.066 68.868 0.071 0.000 0.867 212 T HN 0.423 nan 8.240 nan 0.000 0.454 213 C N 1.648 120.958 119.300 0.016 0.000 2.432 213 C HA -0.060 4.398 4.460 -0.002 0.000 0.277 213 C C 2.819 177.534 174.990 -0.458 0.000 1.249 213 C CA 0.518 59.448 59.018 -0.147 0.000 1.725 213 C CB -1.233 26.466 27.740 -0.068 0.000 2.028 213 C HN 0.549 nan 8.230 nan 0.000 0.477 214 N N 0.798 119.366 118.700 -0.220 0.000 2.142 214 N HA -0.086 4.653 4.740 -0.002 0.000 0.186 214 N C 1.626 177.127 175.510 -0.015 0.000 1.023 214 N CA 1.092 54.050 53.050 -0.154 0.000 0.852 214 N CB -0.520 37.947 38.487 -0.033 0.000 0.998 214 N HN 0.338 nan 8.380 nan 0.000 0.424 215 V N 0.329 120.288 119.914 0.074 0.000 2.515 215 V HA -0.170 3.948 4.120 -0.002 0.000 0.250 215 V C 2.015 178.224 176.094 0.191 0.000 1.058 215 V CA 1.036 63.418 62.300 0.137 0.000 1.064 215 V CB -0.532 31.388 31.823 0.163 0.000 0.675 215 V HN 0.501 nan 8.190 nan 0.000 0.461 216 W N 0.926 122.213 121.300 -0.022 0.000 2.355 216 W HA -0.209 4.450 4.660 -0.002 0.000 0.309 216 W C 2.455 179.051 176.519 0.128 0.000 1.206 216 W CA 1.932 59.293 57.345 0.028 0.000 1.284 216 W CB -0.379 29.083 29.460 0.004 0.000 1.145 216 W HN 0.412 nan 8.180 nan 0.000 0.502 217 H N 0.082 119.152 119.070 0.000 0.000 2.319 217 H HA -0.182 4.373 4.556 -0.002 0.000 0.299 217 H C 2.501 177.752 175.328 -0.129 0.000 1.092 217 H CA 1.392 57.364 56.048 -0.127 0.000 1.302 217 H CB -0.416 29.345 29.762 -0.002 0.000 1.373 217 H HN 0.192 nan 8.280 nan 0.000 0.497 218 A N 1.329 124.199 122.820 0.083 0.000 1.902 218 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 218 A C 2.598 180.181 177.584 -0.001 0.000 1.181 218 A CA 1.467 53.530 52.037 0.043 0.000 0.623 218 A CB -0.936 18.104 19.000 0.067 0.000 0.818 218 A HN 0.479 nan 8.150 nan 0.000 0.443 219 A N -0.161 122.647 122.820 -0.020 0.000 1.902 219 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 219 A C 2.102 179.597 177.584 -0.149 0.000 1.181 219 A CA 1.849 53.863 52.037 -0.039 0.000 0.623 219 A CB -0.450 18.569 19.000 0.032 0.000 0.818 219 A HN 0.564 nan 8.150 nan 0.000 0.443 220 K N -0.446 119.724 120.400 -0.384 0.000 2.009 220 K HA -0.110 4.208 4.320 -0.002 0.000 0.210 220 K C 1.894 178.434 176.600 -0.101 0.000 1.049 220 K CA 1.577 57.643 56.287 -0.369 0.000 0.929 220 K CB -0.516 31.663 32.500 -0.534 0.000 0.714 220 K HN 0.292 nan 8.250 nan 0.000 0.440 221 V N 1.432 121.297 119.914 -0.082 0.000 2.287 221 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 221 V C 2.208 178.302 176.094 0.001 0.000 1.053 221 V CA 2.251 64.533 62.300 -0.030 0.000 1.027 221 V CB -0.748 31.061 31.823 -0.024 0.000 0.646 221 V HN 0.431 nan 8.190 nan 0.000 0.447 222 T N -0.072 114.490 114.554 0.015 0.000 2.746 222 T HA -0.201 4.148 4.350 -0.002 0.000 0.267 222 T C 1.658 176.381 174.700 0.039 0.000 1.039 222 T CA 1.953 64.069 62.100 0.027 0.000 1.142 222 T CB -0.409 68.485 68.868 0.043 0.000 0.866 222 T HN 0.454 nan 8.240 nan 0.000 0.444 223 F N 2.231 122.144 119.950 -0.062 0.000 2.075 223 F HA -0.023 4.502 4.527 -0.002 0.000 0.297 223 F C 2.498 178.266 175.800 -0.053 0.000 1.113 223 F CA 1.147 59.114 58.000 -0.056 0.000 1.218 223 F CB -0.700 38.250 39.000 -0.084 0.000 0.984 223 F HN 0.140 nan 8.300 nan 0.000 0.472 224 A N 0.475 123.328 122.820 0.056 0.000 1.908 224 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 224 A C 2.035 179.552 177.584 -0.112 0.000 1.181 224 A CA 2.076 54.095 52.037 -0.030 0.000 0.627 224 A CB -0.980 18.035 19.000 0.026 0.000 0.818 224 A HN 0.533 nan 8.150 nan 0.000 0.445 225 N N -0.043 118.607 118.700 -0.083 0.000 2.106 225 N HA -0.114 4.624 4.740 -0.002 0.000 0.188 225 N C 1.681 177.126 175.510 -0.109 0.000 1.029 225 N CA 1.568 54.572 53.050 -0.077 0.000 0.848 225 N CB -0.455 38.006 38.487 -0.044 0.000 1.007 225 N HN 0.664 nan 8.380 nan 0.000 0.423 226 E N 0.344 120.457 120.200 -0.145 0.000 2.077 226 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 226 E C 1.792 178.263 176.600 -0.216 0.000 0.989 226 E CA 0.535 56.847 56.400 -0.147 0.000 0.800 226 E CB 0.013 29.640 29.700 -0.121 0.000 0.746 226 E HN 0.224 nan 8.360 nan 0.000 0.452 227 I N 1.003 121.355 120.570 -0.363 0.000 2.179 227 I HA -0.171 3.998 4.170 -0.002 0.000 0.242 227 I C 2.551 178.554 176.117 -0.190 0.000 1.088 227 I CA 1.490 62.585 61.300 -0.342 0.000 1.357 227 I CB -1.622 36.083 38.000 -0.492 0.000 1.051 227 I HN 0.140 nan 8.210 nan 0.000 0.409 228 G N 0.877 109.585 108.800 -0.153 0.000 2.440 228 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 228 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 228 G C 1.487 176.340 174.900 -0.078 0.000 1.154 228 G CA 1.049 46.093 45.100 -0.094 0.000 0.767 228 G HN 0.474 nan 8.290 nan 0.000 0.552 229 N N 0.173 118.825 118.700 -0.080 0.000 2.069 229 N HA -0.068 4.671 4.740 -0.002 0.000 0.191 229 N C 2.189 177.661 175.510 -0.064 0.000 1.031 229 N CA 0.986 54.001 53.050 -0.060 0.000 0.852 229 N CB -0.171 38.288 38.487 -0.048 0.000 1.018 229 N HN 0.321 nan 8.380 nan 0.000 0.423 230 I N 1.199 121.716 120.570 -0.088 0.000 2.179 230 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 230 I C 2.562 178.635 176.117 -0.072 0.000 1.088 230 I CA 0.786 62.032 61.300 -0.090 0.000 1.357 230 I CB -0.442 37.482 38.000 -0.126 0.000 1.051 230 I HN 0.155 nan 8.210 nan 0.000 0.409 231 A N 0.979 123.754 122.820 -0.074 0.000 1.873 231 A HA -0.318 4.000 4.320 -0.002 0.000 0.218 231 A C 2.402 179.961 177.584 -0.043 0.000 1.193 231 A CA 2.342 54.345 52.037 -0.056 0.000 0.629 231 A CB -0.709 18.258 19.000 -0.056 0.000 0.826 231 A HN 0.387 nan 8.150 nan 0.000 0.447 232 K N -0.435 119.940 120.400 -0.042 0.000 2.063 232 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 232 K C 2.070 178.652 176.600 -0.029 0.000 1.048 232 K CA 1.394 57.662 56.287 -0.032 0.000 0.928 232 K CB -0.354 32.128 32.500 -0.031 0.000 0.713 232 K HN 0.386 nan 8.250 nan 0.000 0.442 233 A N 0.640 123.440 122.820 -0.033 0.000 2.015 233 A HA -0.084 4.234 4.320 -0.002 0.000 0.219 233 A C 1.993 179.561 177.584 -0.026 0.000 1.163 233 A CA 1.605 53.624 52.037 -0.029 0.000 0.646 233 A CB -0.382 18.598 19.000 -0.033 0.000 0.806 233 A HN 0.330 nan 8.150 nan 0.000 0.448 234 V N -4.659 115.238 119.914 -0.030 0.000 3.650 234 V HA 0.557 4.676 4.120 -0.002 0.000 0.271 234 V C 1.175 177.257 176.094 -0.021 0.000 1.281 234 V CA 0.761 63.047 62.300 -0.025 0.000 1.120 234 V CB -0.510 31.296 31.823 -0.029 0.000 0.856 234 V HN 1.451 nan 8.190 nan 0.000 0.443 235 G N 0.340 109.127 108.800 -0.021 0.000 2.135 235 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.183 235 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.183 235 G C -0.047 174.842 174.900 -0.017 0.000 1.004 235 G CA 0.330 45.419 45.100 -0.017 0.000 0.677 235 G HN 1.759 nan 8.290 nan 0.000 0.512 236 V N -3.311 116.591 119.914 -0.021 0.000 3.126 236 V HA 0.874 4.992 4.120 -0.002 0.000 0.314 236 V C -0.313 175.768 176.094 -0.022 0.000 1.138 236 V CA -1.076 61.212 62.300 -0.020 0.000 1.034 236 V CB 2.197 34.008 31.823 -0.020 0.000 1.075 236 V HN 0.113 nan 8.190 nan 0.000 0.442 237 D N 1.265 121.653 120.400 -0.020 0.000 2.352 237 D HA 0.339 4.977 4.640 -0.002 0.000 0.245 237 D C 1.322 177.607 176.300 -0.024 0.000 1.224 237 D CA 0.790 54.778 54.000 -0.020 0.000 0.879 237 D CB 1.291 42.082 40.800 -0.015 0.000 1.057 237 D HN 0.883 nan 8.370 nan 0.000 0.491 238 G N 4.271 113.053 108.800 -0.030 0.000 2.475 238 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.220 238 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.220 238 G C 1.558 176.441 174.900 -0.028 0.000 1.125 238 G CA 0.494 45.572 45.100 -0.038 0.000 0.755 238 G HN 0.507 nan 8.290 nan 0.000 0.565 239 R N 0.136 120.623 120.500 -0.022 0.000 2.075 239 R HA 0.021 4.360 4.340 -0.002 0.000 0.232 239 R C 2.453 178.747 176.300 -0.011 0.000 1.126 239 R CA 1.214 57.305 56.100 -0.015 0.000 0.963 239 R CB -0.293 29.999 30.300 -0.013 0.000 0.858 239 R HN 0.420 nan 8.270 nan 0.000 0.435 240 E N 0.358 120.551 120.200 -0.012 0.000 2.077 240 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 240 E C 2.089 178.684 176.600 -0.007 0.000 0.989 240 E CA 1.415 57.809 56.400 -0.009 0.000 0.800 240 E CB 0.033 29.728 29.700 -0.009 0.000 0.746 240 E HN 0.095 nan 8.360 nan 0.000 0.452 241 V N 1.302 121.210 119.914 -0.011 0.000 2.233 241 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 241 V C 2.360 178.456 176.094 0.003 0.000 1.050 241 V CA 1.572 63.867 62.300 -0.008 0.000 1.010 241 V CB -0.361 31.451 31.823 -0.018 0.000 0.637 241 V HN 0.350 nan 8.190 nan 0.000 0.444 242 M N -0.561 119.041 119.600 0.004 0.000 2.229 242 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 242 M C 1.943 178.249 176.300 0.011 0.000 1.063 242 M CA 1.400 56.713 55.300 0.021 0.000 1.114 242 M CB -1.432 31.181 32.600 0.021 0.000 1.387 242 M HN 0.358 nan 8.290 nan 0.000 0.420 243 D N 0.305 120.706 120.400 0.002 0.000 2.123 243 D HA -0.113 4.526 4.640 -0.002 0.000 0.196 243 D C 2.238 178.534 176.300 -0.007 0.000 0.992 243 D CA 1.103 55.102 54.000 -0.002 0.000 0.833 243 D CB -0.166 40.633 40.800 -0.002 0.000 0.954 243 D HN 0.152 nan 8.370 nan 0.000 0.455 244 V N 0.692 120.603 119.914 -0.005 0.000 2.427 244 V HA -0.193 3.925 4.120 -0.002 0.000 0.248 244 V C 2.379 178.462 176.094 -0.017 0.000 1.051 244 V CA 0.839 63.134 62.300 -0.009 0.000 1.048 244 V CB -0.279 31.541 31.823 -0.004 0.000 0.666 244 V HN 0.108 nan 8.190 nan 0.000 0.456 245 I N -0.399 120.168 120.570 -0.005 0.000 2.335 245 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 245 I C 2.144 178.230 176.117 -0.052 0.000 1.129 245 I CA 1.577 62.873 61.300 -0.007 0.000 1.402 245 I CB -0.489 37.533 38.000 0.038 0.000 1.069 245 I HN 0.315 nan 8.210 nan 0.000 0.424 246 C N -0.285 118.979 119.300 -0.059 0.000 2.626 246 C HA 0.030 4.488 4.460 -0.002 0.000 0.266 246 C C 2.336 177.200 174.990 -0.210 0.000 1.317 246 C CA -0.014 58.938 59.018 -0.109 0.000 1.716 246 C CB -1.261 26.454 27.740 -0.043 0.000 1.819 246 C HN 0.501 nan 8.230 nan 0.000 0.578 247 Q N 0.427 120.138 119.800 -0.147 0.000 2.451 247 Q HA -0.022 4.317 4.340 -0.002 0.000 0.206 247 Q C 0.138 176.015 176.000 -0.205 0.000 0.947 247 Q CA 0.540 56.266 55.803 -0.129 0.000 0.937 247 Q CB 0.064 28.784 28.738 -0.031 0.000 1.025 247 Q HN 0.552 nan 8.270 nan 0.000 0.511 248 D N -0.103 120.148 120.400 -0.248 0.000 2.428 248 D HA 0.010 4.648 4.640 -0.002 0.000 0.221 248 D C 0.128 176.276 176.300 -0.254 0.000 1.123 248 D CA -0.210 53.692 54.000 -0.163 0.000 0.869 248 D CB 0.408 41.168 40.800 -0.066 0.000 1.032 248 D HN 0.110 nan 8.370 nan 0.000 0.506 249 H N 2.590 121.676 119.070 0.027 0.000 2.517 249 H HA 0.141 4.696 4.556 -0.002 0.000 0.282 249 H C 1.469 176.810 175.328 0.022 0.000 1.023 249 H CA 0.359 56.424 56.048 0.028 0.000 1.169 249 H CB 0.630 30.403 29.762 0.018 0.000 1.454 249 H HN 0.496 nan 8.280 nan 0.000 0.556 250 K N 1.031 121.481 120.400 0.083 0.000 2.214 250 K HA 0.186 4.504 4.320 -0.002 0.000 0.201 250 K C 1.938 178.557 176.600 0.032 0.000 1.049 250 K CA 0.325 56.633 56.287 0.036 0.000 0.978 250 K CB 0.119 32.618 32.500 -0.002 0.000 0.842 250 K HN 0.134 nan 8.250 nan 0.000 0.474 251 L N -0.471 120.793 121.223 0.068 0.000 2.515 251 L HA 0.140 4.479 4.340 -0.002 0.000 0.202 251 L C 1.975 178.984 176.870 0.231 0.000 1.056 251 L CA 0.169 55.113 54.840 0.173 0.000 0.847 251 L CB 0.032 42.218 42.059 0.212 0.000 1.131 251 L HN 0.201 nan 8.230 nan 0.000 0.484 252 N N 1.013 119.784 118.700 0.119 0.000 2.092 252 N HA -0.025 4.713 4.740 -0.002 0.000 0.189 252 N C 1.336 176.899 175.510 0.088 0.000 1.040 252 N CA 1.281 54.377 53.050 0.076 0.000 0.845 252 N CB -0.053 38.433 38.487 -0.001 0.000 1.017 252 N HN 0.189 nan 8.380 nan 0.000 0.426 253 L N 1.046 122.301 121.223 0.053 0.000 2.912 253 L HA 0.255 4.594 4.340 -0.002 0.000 0.240 253 L C 0.469 177.436 176.870 0.161 0.000 1.262 253 L CA -0.312 54.595 54.840 0.112 0.000 1.058 253 L CB -0.241 41.864 42.059 0.076 0.000 1.383 253 L HN 0.087 nan 8.230 nan 0.000 0.512 254 S N -0.940 114.846 115.700 0.144 0.000 2.798 254 S HA 0.394 4.863 4.470 -0.002 0.000 0.312 254 S C 0.993 175.651 174.600 0.096 0.000 1.122 254 S CA -0.882 57.389 58.200 0.119 0.000 0.949 254 S CB 1.388 64.653 63.200 0.108 0.000 1.235 254 S HN 0.412 nan 8.310 nan 0.000 0.552 255 R N -0.980 119.553 120.500 0.055 0.000 2.307 255 R HA 0.135 4.474 4.340 -0.002 0.000 0.199 255 R C 0.005 176.309 176.300 0.007 0.000 1.000 255 R CA -0.061 56.041 56.100 0.003 0.000 1.023 255 R CB -0.694 29.589 30.300 -0.027 0.000 0.908 255 R HN 0.569 nan 8.270 nan 0.000 0.473 256 Y N 1.373 121.619 120.300 -0.089 0.000 2.597 256 Y HA -0.133 4.416 4.550 -0.002 0.000 0.336 256 Y C -0.017 175.799 175.900 -0.140 0.000 1.216 256 Y CA 0.652 58.618 58.100 -0.225 0.000 1.463 256 Y CB 0.196 38.440 38.460 -0.359 0.000 1.303 256 Y HN 0.235 nan 8.280 nan 0.000 0.576 257 Y N 0.508 120.457 120.300 -0.585 0.000 4.884 257 Y HA -0.333 4.215 4.550 -0.003 0.000 0.276 257 Y C 1.045 176.813 175.900 -0.220 0.000 0.915 257 Y CA 0.683 58.562 58.100 -0.367 0.000 1.768 257 Y CB -1.610 36.750 38.460 -0.166 0.000 1.172 257 Y HN 0.578 nan 8.280 nan 0.000 0.470 258 M N 0.452 119.989 119.600 -0.105 0.000 2.493 258 M HA 0.178 4.657 4.480 -0.002 0.000 0.244 258 M C 0.237 176.458 176.300 -0.131 0.000 1.182 258 M CA 0.604 55.820 55.300 -0.139 0.000 0.981 258 M CB -0.157 32.323 32.600 -0.200 0.000 1.551 258 M HN 0.088 nan 8.290 nan 0.000 0.476 259 R N 1.571 122.002 120.500 -0.115 0.000 2.229 259 R HA 0.404 4.743 4.340 -0.002 0.000 0.328 259 R C -2.174 174.130 176.300 0.006 0.000 1.009 259 R CA -1.525 54.523 56.100 -0.086 0.000 0.864 259 R CB 0.201 30.425 30.300 -0.126 0.000 1.085 259 R HN 0.018 nan 8.270 nan 0.000 0.453 260 P HA 0.184 nan 4.420 nan 0.000 0.268 260 P C 0.001 177.491 177.300 0.316 0.000 1.204 260 P CA -0.062 63.146 63.100 0.179 0.000 0.768 260 P CB 1.250 33.089 31.700 0.231 0.000 0.842 261 G N 0.983 109.954 108.800 0.285 0.000 2.725 261 G HA2 0.222 4.181 3.960 -0.002 0.000 0.098 261 G HA3 0.222 4.181 3.960 -0.002 0.000 0.098 261 G C -1.537 173.555 174.900 0.319 0.000 1.188 261 G CA -0.344 44.960 45.100 0.339 0.000 1.237 261 G HN 0.384 nan 8.290 nan 0.000 0.596 262 F N 1.963 121.982 119.950 0.115 0.000 2.410 262 F HA 0.805 5.330 4.527 -0.003 0.000 0.324 262 F C 1.044 176.895 175.800 0.085 0.000 1.093 262 F CA -0.686 57.364 58.000 0.084 0.000 1.028 262 F CB 1.300 40.355 39.000 0.092 0.000 1.309 262 F HN 0.727 nan 8.300 nan 0.000 0.499 263 A N 1.952 124.374 122.820 -0.663 0.000 2.507 263 A HA 0.294 4.613 4.320 -0.002 0.000 0.235 263 A C -0.595 176.858 177.584 -0.219 0.000 1.070 263 A CA -0.186 51.521 52.037 -0.549 0.000 0.768 263 A CB -0.830 17.661 19.000 -0.848 0.000 1.011 263 A HN 0.600 nan 8.150 nan 0.000 0.502 264 F N 0.249 120.164 119.950 -0.058 0.000 2.380 264 F HA 0.753 5.280 4.527 -0.001 0.000 0.325 264 F C 0.635 176.461 175.800 0.044 0.000 1.136 264 F CA -0.356 57.673 58.000 0.049 0.000 1.171 264 F CB 0.490 39.529 39.000 0.065 0.000 1.230 264 F HN 0.776 nan 8.300 nan 0.000 0.554 265 G N -0.733 108.303 108.800 0.394 0.000 2.772 265 G HA2 0.652 4.610 3.960 -0.002 0.000 0.284 265 G HA3 0.652 4.610 3.960 -0.002 0.000 0.284 265 G C -0.459 174.510 174.900 0.115 0.000 1.217 265 G CA -0.242 44.991 45.100 0.222 0.000 0.831 265 G HN 1.800 nan 8.290 nan 0.000 0.523 266 G N -1.380 107.255 108.800 -0.275 0.000 2.685 266 G HA2 0.256 4.215 3.960 -0.002 0.000 0.387 266 G HA3 0.256 4.215 3.960 -0.002 0.000 0.387 266 G C 1.030 175.624 174.900 -0.510 0.000 1.324 266 G CA 0.656 45.096 45.100 -1.100 0.000 0.878 266 G HN 2.054 nan 8.290 nan 0.000 0.527 267 S N -1.814 113.570 115.700 -0.527 0.000 2.562 267 S HA 0.199 4.668 4.470 -0.002 0.000 0.221 267 S C 1.617 176.136 174.600 -0.136 0.000 0.975 267 S CA 1.795 59.844 58.200 -0.252 0.000 0.918 267 S CB -0.060 63.016 63.200 -0.207 0.000 0.772 267 S HN 1.191 nan 8.310 nan 0.000 0.531 268 C N -0.191 119.043 119.300 -0.110 0.000 2.638 268 C HA 0.439 4.898 4.460 -0.002 0.000 0.470 268 C C 2.357 177.337 174.990 -0.016 0.000 1.382 268 C CA -0.347 58.646 59.018 -0.042 0.000 2.604 268 C CB -1.103 26.628 27.740 -0.016 0.000 2.937 268 C HN 0.465 nan 8.230 nan 0.000 0.556 269 L N 1.843 123.064 121.223 -0.003 0.000 1.989 269 L HA -0.102 4.236 4.340 -0.002 0.000 0.211 269 L C -0.570 176.336 176.870 0.060 0.000 1.071 269 L CA 2.156 56.969 54.840 -0.045 0.000 0.749 269 L CB -2.069 39.890 42.059 -0.167 0.000 0.890 269 L HN 0.236 nan 8.230 nan 0.000 0.431 270 P HA -0.208 nan 4.420 nan 0.000 0.215 270 P C 1.323 178.686 177.300 0.106 0.000 1.157 270 P CA 1.548 64.787 63.100 0.233 0.000 0.868 270 P CB -0.099 31.692 31.700 0.152 0.000 0.788 271 K N -0.801 119.626 120.400 0.045 0.000 2.097 271 K HA -0.130 4.188 4.320 -0.002 0.000 0.205 271 K C 1.337 177.947 176.600 0.016 0.000 1.050 271 K CA 1.717 58.014 56.287 0.017 0.000 0.938 271 K CB -0.841 31.652 32.500 -0.011 0.000 0.718 271 K HN -0.004 nan 8.250 nan 0.000 0.442 272 D N 1.190 121.596 120.400 0.010 0.000 2.149 272 D HA -0.080 4.559 4.640 -0.002 0.000 0.201 272 D C 2.125 178.433 176.300 0.013 0.000 0.972 272 D CA 0.865 54.866 54.000 0.001 0.000 0.835 272 D CB -0.162 40.629 40.800 -0.015 0.000 0.966 272 D HN 0.057 nan 8.370 nan 0.000 0.476 273 V N 1.202 121.134 119.914 0.030 0.000 2.295 273 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 273 V C 2.485 178.623 176.094 0.073 0.000 1.049 273 V CA 1.611 63.945 62.300 0.056 0.000 1.024 273 V CB -0.361 31.528 31.823 0.110 0.000 0.648 273 V HN 0.142 nan 8.190 nan 0.000 0.447 274 R N -0.056 120.493 120.500 0.083 0.000 2.091 274 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 274 R C 2.413 178.770 176.300 0.095 0.000 1.136 274 R CA 1.590 57.746 56.100 0.094 0.000 0.959 274 R CB -0.595 29.750 30.300 0.074 0.000 0.856 274 R HN 0.556 nan 8.270 nan 0.000 0.437 275 A N 1.013 123.862 122.820 0.050 0.000 1.873 275 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 275 A C 2.079 179.694 177.584 0.051 0.000 1.186 275 A CA 0.884 52.944 52.037 0.039 0.000 0.616 275 A CB -0.432 18.566 19.000 -0.003 0.000 0.823 275 A HN 0.214 nan 8.150 nan 0.000 0.442 276 L N 0.554 121.785 121.223 0.013 0.000 2.046 276 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 276 L C 2.779 179.595 176.870 -0.090 0.000 1.077 276 L CA 2.845 57.665 54.840 -0.033 0.000 0.747 276 L CB -0.791 41.239 42.059 -0.048 0.000 0.896 276 L HN 0.591 nan 8.230 nan 0.000 0.432 277 T N -3.935 110.577 114.554 -0.070 0.000 2.821 277 T HA -0.253 4.095 4.350 -0.002 0.000 0.267 277 T C 1.919 176.572 174.700 -0.079 0.000 1.046 277 T CA 1.361 63.352 62.100 -0.180 0.000 1.139 277 T CB -1.025 67.875 68.868 0.053 0.000 0.871 277 T HN 0.389 nan 8.240 nan 0.000 0.454 278 Y N 2.338 122.611 120.300 -0.044 0.000 2.128 278 Y HA -0.086 4.462 4.550 -0.003 0.000 0.284 278 Y C 2.908 178.785 175.900 -0.038 0.000 1.154 278 Y CA 1.825 59.917 58.100 -0.013 0.000 1.149 278 Y CB -0.298 38.160 38.460 -0.005 0.000 0.976 278 Y HN 0.075 nan 8.280 nan 0.000 0.505 279 R N 0.645 121.230 120.500 0.141 0.000 2.081 279 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 279 R C 2.283 178.551 176.300 -0.053 0.000 1.131 279 R CA 1.594 57.730 56.100 0.059 0.000 0.960 279 R CB -1.065 29.254 30.300 0.032 0.000 0.856 279 R HN 0.397 nan 8.270 nan 0.000 0.436 280 A N -0.553 122.177 122.820 -0.150 0.000 1.908 280 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 280 A C 2.263 179.783 177.584 -0.106 0.000 1.181 280 A CA 2.052 53.965 52.037 -0.207 0.000 0.627 280 A CB -0.841 17.858 19.000 -0.501 0.000 0.818 280 A HN 0.434 nan 8.150 nan 0.000 0.445 281 S N -0.343 115.304 115.700 -0.088 0.000 2.368 281 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 281 S C 2.088 176.633 174.600 -0.093 0.000 1.030 281 S CA 1.582 59.765 58.200 -0.027 0.000 0.999 281 S CB -0.370 62.775 63.200 -0.092 0.000 0.844 281 S HN 0.697 nan 8.310 nan 0.000 0.459 282 Q N 0.264 119.985 119.800 -0.130 0.000 2.170 282 Q HA 0.006 4.345 4.340 -0.002 0.000 0.203 282 Q C 1.454 177.433 176.000 -0.036 0.000 0.976 282 Q CA 0.885 56.642 55.803 -0.077 0.000 0.858 282 Q CB -0.264 28.465 28.738 -0.016 0.000 0.907 282 Q HN 0.484 nan 8.270 nan 0.000 0.433 283 L N 0.670 121.873 121.223 -0.033 0.000 2.629 283 L HA 0.022 4.361 4.340 -0.002 0.000 0.230 283 L C -0.444 176.416 176.870 -0.018 0.000 1.151 283 L CA -0.165 54.661 54.840 -0.023 0.000 0.924 283 L CB 0.131 42.173 42.059 -0.027 0.000 1.137 283 L HN 0.161 nan 8.230 nan 0.000 0.457 284 D N -0.239 120.151 120.400 -0.015 0.000 2.837 284 D HA -0.141 4.498 4.640 -0.002 0.000 0.230 284 D C -0.156 176.150 176.300 0.011 0.000 1.152 284 D CA 0.487 54.485 54.000 -0.004 0.000 0.736 284 D CB -1.420 39.374 40.800 -0.010 0.000 1.084 284 D HN 0.074 nan 8.370 nan 0.000 0.429 285 V N 0.985 120.916 119.914 0.027 0.000 2.318 285 V HA 0.108 4.227 4.120 -0.002 0.000 0.271 285 V C 0.972 177.161 176.094 0.158 0.000 1.030 285 V CA -0.490 61.838 62.300 0.046 0.000 0.844 285 V CB 1.362 33.186 31.823 0.001 0.000 1.015 285 V HN 0.002 nan 8.190 nan 0.000 0.460 286 E N 3.567 123.823 120.200 0.093 0.000 2.415 286 E HA 0.202 4.550 4.350 -0.002 0.000 0.262 286 E C -0.296 176.376 176.600 0.120 0.000 1.038 286 E CA 0.128 56.561 56.400 0.056 0.000 0.921 286 E CB 0.376 30.062 29.700 -0.023 0.000 0.950 286 E HN 0.976 nan 8.360 nan 0.000 0.438 287 H N 0.339 119.390 119.070 -0.032 0.000 2.696 287 H HA 0.227 4.782 4.556 -0.002 0.000 0.221 287 H C -2.677 172.643 175.328 -0.013 0.000 1.399 287 H CA -1.527 54.502 56.048 -0.032 0.000 1.408 287 H CB 0.326 30.064 29.762 -0.041 0.000 1.853 287 H HN 0.288 nan 8.280 nan 0.000 0.546 288 P HA -0.245 nan 4.420 nan 0.000 0.216 288 P C 1.838 179.138 177.300 0.001 0.000 1.153 288 P CA 1.376 64.431 63.100 -0.073 0.000 0.858 288 P CB 0.302 31.978 31.700 -0.040 0.000 0.789 289 M N -1.097 118.530 119.600 0.045 0.000 2.064 289 M HA -0.108 4.370 4.480 -0.002 0.000 0.260 289 M C 1.914 178.287 176.300 0.120 0.000 1.073 289 M CA 1.824 57.175 55.300 0.083 0.000 1.124 289 M CB -0.635 32.023 32.600 0.097 0.000 1.326 289 M HN -0.174 nan 8.290 nan 0.000 0.410 290 L N -0.395 120.914 121.223 0.144 0.000 2.127 290 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 290 L C 2.396 179.393 176.870 0.210 0.000 1.089 290 L CA 1.185 56.130 54.840 0.175 0.000 0.757 290 L CB -1.263 40.873 42.059 0.128 0.000 0.899 290 L HN 0.517 nan 8.230 nan 0.000 0.434 291 G N -0.871 108.061 108.800 0.220 0.000 2.744 291 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.211 291 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.211 291 G C 1.616 176.560 174.900 0.075 0.000 1.143 291 G CA 0.779 45.964 45.100 0.141 0.000 0.788 291 G HN 0.498 nan 8.290 nan 0.000 0.534 292 S N -0.308 115.440 115.700 0.080 0.000 2.517 292 S HA 0.202 4.670 4.470 -0.002 0.000 0.214 292 S C 2.100 176.756 174.600 0.092 0.000 0.991 292 S CA -0.228 58.011 58.200 0.066 0.000 0.906 292 S CB -0.096 63.140 63.200 0.059 0.000 0.789 292 S HN 0.243 nan 8.310 nan 0.000 0.513 293 L N 0.559 121.864 121.223 0.137 0.000 2.017 293 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 293 L C 2.767 179.733 176.870 0.159 0.000 1.073 293 L CA 1.201 56.157 54.840 0.193 0.000 0.745 293 L CB -0.670 41.546 42.059 0.262 0.000 0.894 293 L HN 0.328 nan 8.230 nan 0.000 0.432 294 M N -0.556 119.120 119.600 0.126 0.000 2.175 294 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 294 M C 2.356 178.639 176.300 -0.028 0.000 1.063 294 M CA 1.440 56.762 55.300 0.036 0.000 1.119 294 M CB -1.236 31.399 32.600 0.058 0.000 1.377 294 M HN 0.131 nan 8.290 nan 0.000 0.415 295 R N 0.425 120.927 120.500 0.004 0.000 2.066 295 R HA -0.050 4.288 4.340 -0.002 0.000 0.232 295 R C 2.428 178.713 176.300 -0.025 0.000 1.131 295 R CA 2.100 58.193 56.100 -0.013 0.000 0.955 295 R CB -1.061 29.241 30.300 0.003 0.000 0.851 295 R HN 0.313 nan 8.270 nan 0.000 0.432 296 S N 0.031 115.730 115.700 -0.002 0.000 2.370 296 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 296 S C 1.804 176.367 174.600 -0.061 0.000 1.033 296 S CA 1.757 59.955 58.200 -0.003 0.000 1.011 296 S CB -0.525 62.701 63.200 0.043 0.000 0.852 296 S HN 0.539 nan 8.310 nan 0.000 0.457 297 N N 0.846 119.470 118.700 -0.127 0.000 2.069 297 N HA -0.096 4.642 4.740 -0.002 0.000 0.191 297 N C 1.961 177.303 175.510 -0.280 0.000 1.031 297 N CA 1.853 54.716 53.050 -0.312 0.000 0.852 297 N CB -0.606 37.493 38.487 -0.647 0.000 1.018 297 N HN 0.412 nan 8.380 nan 0.000 0.423 298 S N -0.150 115.430 115.700 -0.200 0.000 2.382 298 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 298 S C 1.689 176.227 174.600 -0.103 0.000 1.027 298 S CA 1.169 59.279 58.200 -0.150 0.000 0.991 298 S CB -0.455 62.683 63.200 -0.102 0.000 0.823 298 S HN 0.348 nan 8.310 nan 0.000 0.469 299 N N 1.257 119.913 118.700 -0.075 0.000 2.149 299 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 299 N C 1.806 177.303 175.510 -0.022 0.000 1.019 299 N CA 1.361 54.390 53.050 -0.035 0.000 0.857 299 N CB -0.701 37.775 38.487 -0.018 0.000 0.997 299 N HN 0.507 nan 8.380 nan 0.000 0.426 300 Q N 0.443 120.207 119.800 -0.060 0.000 2.167 300 Q HA 0.025 4.364 4.340 -0.002 0.000 0.202 300 Q C 1.817 177.842 176.000 0.042 0.000 0.970 300 Q CA 0.728 56.515 55.803 -0.028 0.000 0.855 300 Q CB -0.075 28.604 28.738 -0.098 0.000 0.911 300 Q HN 0.142 nan 8.270 nan 0.000 0.438 301 V N 0.231 120.096 119.914 -0.081 0.000 2.295 301 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 301 V C 2.253 178.463 176.094 0.193 0.000 1.049 301 V CA 1.986 64.336 62.300 0.083 0.000 1.024 301 V CB -0.660 31.135 31.823 -0.047 0.000 0.648 301 V HN 0.391 nan 8.190 nan 0.000 0.447 302 Q N 0.697 120.548 119.800 0.086 0.000 2.084 302 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 302 Q C 2.217 178.316 176.000 0.165 0.000 0.978 302 Q CA 2.053 57.919 55.803 0.103 0.000 0.844 302 Q CB -0.419 28.338 28.738 0.032 0.000 0.898 302 Q HN 0.601 nan 8.270 nan 0.000 0.426 303 K N -0.909 119.565 120.400 0.122 0.000 2.057 303 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 303 K C 1.878 178.533 176.600 0.091 0.000 1.049 303 K CA 1.222 57.563 56.287 0.090 0.000 0.931 303 K CB -0.300 32.239 32.500 0.064 0.000 0.714 303 K HN 0.276 nan 8.250 nan 0.000 0.440 304 A N 0.747 123.668 122.820 0.167 0.000 1.902 304 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 304 A C 1.992 179.602 177.584 0.043 0.000 1.181 304 A CA 1.386 53.466 52.037 0.072 0.000 0.623 304 A CB -0.844 18.190 19.000 0.057 0.000 0.818 304 A HN 0.514 nan 8.150 nan 0.000 0.443 305 F N 1.445 121.388 119.950 -0.012 0.000 2.095 305 F HA -0.234 4.290 4.527 -0.006 0.000 0.298 305 F C 1.745 177.490 175.800 -0.092 0.000 1.104 305 F CA 2.280 60.242 58.000 -0.064 0.000 1.232 305 F CB -0.218 38.762 39.000 -0.032 0.000 0.987 305 F HN 0.252 nan 8.300 nan 0.000 0.475 306 D N 0.538 120.957 120.400 0.032 0.000 2.144 306 D HA -0.173 4.465 4.640 -0.002 0.000 0.199 306 D C 2.446 178.624 176.300 -0.203 0.000 0.984 306 D CA 1.452 55.402 54.000 -0.084 0.000 0.834 306 D CB -0.535 40.277 40.800 0.020 0.000 0.955 306 D HN 0.350 nan 8.370 nan 0.000 0.465 307 L N 0.200 121.322 121.223 -0.167 0.000 2.056 307 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 307 L C 2.448 179.162 176.870 -0.259 0.000 1.078 307 L CA 0.666 55.389 54.840 -0.195 0.000 0.749 307 L CB -0.232 41.748 42.059 -0.132 0.000 0.901 307 L HN 0.009 nan 8.230 nan 0.000 0.433 308 I N -0.304 120.104 120.570 -0.269 0.000 2.252 308 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 308 I C 2.313 178.225 176.117 -0.341 0.000 1.102 308 I CA 1.776 62.919 61.300 -0.262 0.000 1.385 308 I CB -0.353 37.450 38.000 -0.329 0.000 1.064 308 I HN 0.362 nan 8.210 nan 0.000 0.414 309 T N -2.739 111.499 114.554 -0.526 0.000 3.169 309 T HA 0.037 4.386 4.350 -0.002 0.000 0.250 309 T C 1.452 176.001 174.700 -0.252 0.000 1.111 309 T CA 0.485 62.330 62.100 -0.424 0.000 1.010 309 T CB -0.362 68.112 68.868 -0.658 0.000 0.984 309 T HN 0.353 nan 8.240 nan 0.000 0.537 310 S N 0.555 116.028 115.700 -0.378 0.000 2.631 310 S HA 0.065 4.534 4.470 -0.002 0.000 0.217 310 S C 0.844 175.189 174.600 -0.426 0.000 0.958 310 S CA -0.458 57.512 58.200 -0.385 0.000 0.920 310 S CB -0.588 62.353 63.200 -0.431 0.000 0.776 310 S HN 0.612 nan 8.310 nan 0.000 0.517 311 H N 1.066 120.111 119.070 -0.042 0.000 2.542 311 H HA 0.260 4.815 4.556 -0.002 0.000 0.283 311 H C 0.009 175.333 175.328 -0.006 0.000 1.059 311 H CA -0.001 56.032 56.048 -0.026 0.000 1.162 311 H CB -0.113 29.627 29.762 -0.038 0.000 1.539 311 H HN 0.397 nan 8.280 nan 0.000 0.543 312 D N 1.285 121.733 120.400 0.081 0.000 2.689 312 D HA -0.180 4.459 4.640 -0.002 0.000 0.237 312 D C -0.417 175.916 176.300 0.054 0.000 1.148 312 D CA 1.374 55.405 54.000 0.052 0.000 0.656 312 D CB -0.827 39.994 40.800 0.034 0.000 1.050 312 D HN 0.466 nan 8.370 nan 0.000 0.426 313 T N -1.272 113.333 114.554 0.084 0.000 2.932 313 T HA 0.510 4.858 4.350 -0.002 0.000 0.318 313 T C 0.553 175.317 174.700 0.106 0.000 1.265 313 T CA -0.628 61.510 62.100 0.064 0.000 1.036 313 T CB 1.289 70.192 68.868 0.058 0.000 1.209 313 T HN 0.063 nan 8.240 nan 0.000 0.484 314 R N 0.983 121.500 120.500 0.029 0.000 2.312 314 R HA 0.237 4.576 4.340 -0.002 0.000 0.205 314 R C 0.168 176.557 176.300 0.147 0.000 0.904 314 R CA 0.182 56.288 56.100 0.009 0.000 1.052 314 R CB 0.300 30.505 30.300 -0.159 0.000 1.014 314 R HN 0.384 nan 8.270 nan 0.000 0.503 315 K N 1.634 122.092 120.400 0.097 0.000 2.250 315 K HA 0.224 4.542 4.320 -0.002 0.000 0.285 315 K C -0.988 175.651 176.600 0.065 0.000 1.097 315 K CA -0.096 56.232 56.287 0.069 0.000 0.913 315 K CB 1.668 34.185 32.500 0.028 0.000 1.179 315 K HN -0.159 nan 8.250 nan 0.000 0.462 316 V N 1.640 121.599 119.914 0.075 0.000 2.495 316 V HA 0.489 4.608 4.120 -0.002 0.000 0.298 316 V C 0.345 176.443 176.094 0.007 0.000 1.031 316 V CA -0.990 61.327 62.300 0.027 0.000 0.871 316 V CB 1.976 33.805 31.823 0.010 0.000 0.988 316 V HN 0.846 nan 8.190 nan 0.000 0.432 317 G N 3.628 112.411 108.800 -0.029 0.000 2.422 317 G HA2 0.591 4.550 3.960 -0.002 0.000 0.317 317 G HA3 0.591 4.550 3.960 -0.002 0.000 0.317 317 G C -1.349 173.511 174.900 -0.065 0.000 1.210 317 G CA -0.471 44.606 45.100 -0.037 0.000 0.930 317 G HN 0.536 nan 8.290 nan 0.000 0.468 318 L N 3.588 124.791 121.223 -0.033 0.000 2.265 318 L HA 0.529 4.868 4.340 -0.002 0.000 0.289 318 L C -0.346 176.501 176.870 -0.038 0.000 1.033 318 L CA -0.714 54.101 54.840 -0.042 0.000 0.814 318 L CB 1.003 43.064 42.059 0.004 0.000 1.203 318 L HN 0.378 nan 8.230 nan 0.000 0.423 319 L N 6.612 127.736 121.223 -0.166 0.000 2.270 319 L HA 0.710 5.049 4.340 -0.002 0.000 0.286 319 L C 0.499 177.375 176.870 0.010 0.000 1.059 319 L CA -0.442 54.214 54.840 -0.308 0.000 0.839 319 L CB 0.351 41.715 42.059 -1.159 0.000 1.221 319 L HN 0.887 nan 8.230 nan 0.000 0.431 320 G N 2.326 111.313 108.800 0.312 0.000 2.911 320 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.686 320 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.686 320 G C -0.711 174.308 174.900 0.200 0.000 1.136 320 G CA -0.394 44.909 45.100 0.339 0.000 0.764 320 G HN 0.477 nan 8.290 nan 0.000 0.626 321 L N 1.700 123.028 121.223 0.176 0.000 2.746 321 L HA 0.480 4.818 4.340 -0.002 0.000 0.230 321 L C 1.845 178.821 176.870 0.177 0.000 1.034 321 L CA 1.823 56.754 54.840 0.150 0.000 0.922 321 L CB -0.081 42.043 42.059 0.108 0.000 1.496 321 L HN 1.438 nan 8.230 nan 0.000 0.498 322 S N -0.219 115.585 115.700 0.173 0.000 2.596 322 S HA 0.042 4.511 4.470 -0.002 0.000 0.260 322 S C 1.221 175.980 174.600 0.264 0.000 1.336 322 S CA 0.216 58.548 58.200 0.220 0.000 0.993 322 S CB -0.032 63.281 63.200 0.188 0.000 0.923 322 S HN 0.347 nan 8.310 nan 0.000 0.567 323 F N -0.254 119.770 119.950 0.123 0.000 2.451 323 F HA 0.405 4.930 4.527 -0.003 0.000 0.299 323 F C 0.428 176.322 175.800 0.158 0.000 1.101 323 F CA 0.019 58.105 58.000 0.144 0.000 1.436 323 F CB -0.447 38.630 39.000 0.128 0.000 1.074 323 F HN 0.443 nan 8.300 nan 0.000 0.553 324 K N 0.195 120.322 120.400 -0.455 0.000 2.532 324 K HA 0.656 4.975 4.320 -0.002 0.000 0.265 324 K C -0.755 175.753 176.600 -0.153 0.000 0.948 324 K CA -0.773 55.276 56.287 -0.396 0.000 0.842 324 K CB 2.126 34.206 32.500 -0.700 0.000 1.392 324 K HN 0.028 nan 8.250 nan 0.000 0.436 325 A N 0.368 123.147 122.820 -0.070 0.000 2.520 325 A HA 0.439 4.758 4.320 -0.002 0.000 0.235 325 A C 1.170 178.713 177.584 -0.068 0.000 1.065 325 A CA 1.297 53.310 52.037 -0.039 0.000 0.764 325 A CB -0.684 18.296 19.000 -0.033 0.000 1.002 325 A HN 1.013 nan 8.150 nan 0.000 0.502 326 G N -0.047 108.723 108.800 -0.050 0.000 2.176 326 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.253 326 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.253 326 G C 0.471 175.351 174.900 -0.033 0.000 0.979 326 G CA 1.091 46.161 45.100 -0.050 0.000 0.641 326 G HN 1.906 nan 8.290 nan 0.000 0.530 327 T N -0.496 114.049 114.554 -0.015 0.000 2.896 327 T HA 0.532 4.881 4.350 -0.002 0.000 0.297 327 T C 0.470 175.216 174.700 0.076 0.000 1.108 327 T CA 0.454 62.577 62.100 0.038 0.000 1.004 327 T CB 1.570 70.484 68.868 0.076 0.000 1.159 327 T HN 0.219 nan 8.240 nan 0.000 0.499 328 D N 1.087 121.551 120.400 0.106 0.000 2.349 328 D HA 0.069 4.708 4.640 -0.002 0.000 0.214 328 D C 0.152 176.543 176.300 0.151 0.000 1.063 328 D CA -0.252 53.821 54.000 0.122 0.000 0.847 328 D CB 0.009 40.884 40.800 0.125 0.000 0.933 328 D HN 0.405 nan 8.370 nan 0.000 0.513 329 D N 0.977 121.496 120.400 0.198 0.000 2.412 329 D HA 0.024 4.662 4.640 -0.002 0.000 0.257 329 D C 0.945 177.378 176.300 0.221 0.000 1.217 329 D CA -0.020 54.094 54.000 0.191 0.000 0.897 329 D CB 0.881 41.830 40.800 0.248 0.000 1.132 329 D HN 0.111 nan 8.370 nan 0.000 0.493 330 L N 3.309 124.588 121.223 0.093 0.000 2.585 330 L HA 0.188 4.527 4.340 -0.002 0.000 0.226 330 L C 1.137 178.021 176.870 0.022 0.000 1.113 330 L CA -0.166 54.742 54.840 0.113 0.000 0.876 330 L CB 0.072 42.241 42.059 0.183 0.000 1.072 330 L HN 0.131 nan 8.230 nan 0.000 0.468 331 R N 1.722 122.157 120.500 -0.109 0.000 2.480 331 R HA -0.025 4.314 4.340 -0.002 0.000 0.303 331 R C 0.109 176.337 176.300 -0.120 0.000 0.985 331 R CA 0.157 56.165 56.100 -0.154 0.000 1.051 331 R CB -0.122 30.055 30.300 -0.204 0.000 0.935 331 R HN 0.179 nan 8.270 nan 0.000 0.410 332 E N 0.240 120.414 120.200 -0.043 0.000 2.328 332 E HA -0.249 4.099 4.350 -0.002 0.000 0.233 332 E C -0.596 176.017 176.600 0.022 0.000 1.219 332 E CA 0.627 57.017 56.400 -0.016 0.000 0.717 332 E CB -0.774 28.901 29.700 -0.041 0.000 1.210 332 E HN 0.510 nan 8.360 nan 0.000 0.381 333 S N 0.331 116.084 115.700 0.088 0.000 2.488 333 S HA 0.211 4.680 4.470 -0.002 0.000 0.278 333 S C -1.313 173.386 174.600 0.165 0.000 1.259 333 S CA -1.474 56.841 58.200 0.191 0.000 1.061 333 S CB 0.967 64.309 63.200 0.237 0.000 0.910 333 S HN -0.065 nan 8.310 nan 0.000 0.491 334 P HA -0.021 nan 4.420 nan 0.000 0.222 334 P C 1.069 178.562 177.300 0.321 0.000 1.147 334 P CA 0.836 64.020 63.100 0.139 0.000 0.790 334 P CB 0.068 31.739 31.700 -0.050 0.000 0.780 335 L N -1.668 119.754 121.223 0.331 0.000 2.109 335 L HA -0.083 4.255 4.340 -0.002 0.000 0.207 335 L C 2.310 179.290 176.870 0.182 0.000 1.086 335 L CA 0.938 55.938 54.840 0.267 0.000 0.760 335 L CB -0.992 41.203 42.059 0.227 0.000 0.910 335 L HN -0.150 nan 8.230 nan 0.000 0.437 336 V N 0.107 120.121 119.914 0.165 0.000 2.358 336 V HA -0.287 3.831 4.120 -0.002 0.000 0.246 336 V C 2.504 178.665 176.094 0.113 0.000 1.047 336 V CA 1.972 64.346 62.300 0.123 0.000 1.035 336 V CB -0.418 31.481 31.823 0.127 0.000 0.658 336 V HN 0.501 nan 8.190 nan 0.000 0.452 337 E N -0.079 120.191 120.200 0.118 0.000 2.058 337 E HA -0.281 4.067 4.350 -0.002 0.000 0.194 337 E C 2.207 178.868 176.600 0.101 0.000 0.997 337 E CA 1.679 58.133 56.400 0.089 0.000 0.801 337 E CB -0.160 29.574 29.700 0.057 0.000 0.746 337 E HN 0.420 nan 8.360 nan 0.000 0.450 338 L N 0.962 122.280 121.223 0.158 0.000 2.012 338 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 338 L C 2.317 179.270 176.870 0.138 0.000 1.073 338 L CA 2.288 57.233 54.840 0.175 0.000 0.748 338 L CB -0.861 41.329 42.059 0.218 0.000 0.891 338 L HN 0.204 nan 8.230 nan 0.000 0.431 339 A N -0.782 122.106 122.820 0.113 0.000 1.892 339 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 339 A C 2.168 179.817 177.584 0.108 0.000 1.188 339 A CA 2.072 54.165 52.037 0.093 0.000 0.631 339 A CB -0.719 18.321 19.000 0.067 0.000 0.822 339 A HN 0.639 nan 8.150 nan 0.000 0.447 340 E N -0.810 119.454 120.200 0.107 0.000 2.106 340 E HA -0.167 4.181 4.350 -0.002 0.000 0.192 340 E C 2.097 178.758 176.600 0.102 0.000 0.984 340 E CA 1.330 57.807 56.400 0.128 0.000 0.806 340 E CB -0.275 29.506 29.700 0.136 0.000 0.750 340 E HN 0.683 nan 8.360 nan 0.000 0.458 341 M N 0.403 120.041 119.600 0.063 0.000 2.117 341 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 341 M C 2.280 178.686 176.300 0.177 0.000 1.065 341 M CA 1.419 56.712 55.300 -0.013 0.000 1.114 341 M CB -0.245 32.238 32.600 -0.195 0.000 1.361 341 M HN 0.120 nan 8.290 nan 0.000 0.408 342 L N -0.176 121.198 121.223 0.252 0.000 2.027 342 L HA -0.198 4.141 4.340 -0.002 0.000 0.206 342 L C 2.351 179.409 176.870 0.313 0.000 1.074 342 L CA 1.205 56.209 54.840 0.272 0.000 0.745 342 L CB -0.588 41.530 42.059 0.098 0.000 0.898 342 L HN 0.280 nan 8.230 nan 0.000 0.433 343 I N -0.026 120.673 120.570 0.215 0.000 2.208 343 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 343 I C 2.595 178.814 176.117 0.171 0.000 1.097 343 I CA 1.554 62.967 61.300 0.188 0.000 1.363 343 I CB -0.879 37.225 38.000 0.173 0.000 1.051 343 I HN 0.301 nan 8.210 nan 0.000 0.413 344 G N 0.315 109.206 108.800 0.152 0.000 2.448 344 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 344 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 344 G C 1.645 176.629 174.900 0.140 0.000 1.127 344 G CA 0.544 45.710 45.100 0.110 0.000 0.766 344 G HN 0.300 nan 8.290 nan 0.000 0.552 345 K N -0.400 120.150 120.400 0.249 0.000 2.410 345 K HA 0.338 4.657 4.320 -0.002 0.000 0.200 345 K C 1.321 178.036 176.600 0.191 0.000 1.023 345 K CA 0.423 56.884 56.287 0.290 0.000 1.149 345 K CB 0.292 33.093 32.500 0.501 0.000 0.859 345 K HN 0.268 nan 8.250 nan 0.000 0.514 346 G N 0.473 109.366 108.800 0.155 0.000 2.132 346 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.234 346 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.234 346 G C -0.382 174.481 174.900 -0.061 0.000 0.989 346 G CA -0.306 44.806 45.100 0.019 0.000 0.676 346 G HN 0.215 nan 8.290 nan 0.000 0.522 347 Y N 0.438 120.771 120.300 0.056 0.000 2.379 347 Y HA 0.380 4.931 4.550 0.001 0.000 0.337 347 Y C 1.132 177.052 175.900 0.033 0.000 1.238 347 Y CA 0.213 58.336 58.100 0.038 0.000 1.405 347 Y CB 0.673 39.157 38.460 0.039 0.000 1.310 347 Y HN 0.250 nan 8.280 nan 0.000 0.569 348 E N 3.395 123.676 120.200 0.134 0.000 1.936 348 E HA 0.253 4.602 4.350 -0.002 0.000 0.267 348 E C -1.629 175.033 176.600 0.103 0.000 1.076 348 E CA -0.577 55.874 56.400 0.086 0.000 0.870 348 E CB 0.072 29.798 29.700 0.043 0.000 1.093 348 E HN 0.436 nan 8.360 nan 0.000 0.411 349 L N 4.636 125.920 121.223 0.101 0.000 2.295 349 L HA 0.441 4.780 4.340 -0.002 0.000 0.285 349 L C -0.776 176.129 176.870 0.058 0.000 1.035 349 L CA -0.235 54.655 54.840 0.083 0.000 0.806 349 L CB 1.096 43.211 42.059 0.092 0.000 1.214 349 L HN 0.422 nan 8.230 nan 0.000 0.426 350 R N 5.700 126.228 120.500 0.047 0.000 2.637 350 R HA 0.722 5.061 4.340 -0.002 0.000 0.291 350 R C -1.248 175.084 176.300 0.053 0.000 0.963 350 R CA -0.741 55.387 56.100 0.047 0.000 0.901 350 R CB 1.985 32.310 30.300 0.042 0.000 1.160 350 R HN 0.594 nan 8.270 nan 0.000 0.457 351 I N 2.267 122.879 120.570 0.070 0.000 2.545 351 I HA 0.369 4.537 4.170 -0.002 0.000 0.292 351 I C -1.090 175.117 176.117 0.150 0.000 1.040 351 I CA -0.841 60.512 61.300 0.088 0.000 1.068 351 I CB 1.931 39.966 38.000 0.058 0.000 1.251 351 I HN 0.458 nan 8.210 nan 0.000 0.424 352 F N 5.761 125.728 119.950 0.029 0.000 2.467 352 F HA 0.555 5.080 4.527 -0.003 0.000 0.336 352 F C -0.854 175.026 175.800 0.134 0.000 1.123 352 F CA -0.127 57.917 58.000 0.074 0.000 0.964 352 F CB 1.062 40.105 39.000 0.072 0.000 1.136 352 F HN 0.383 nan 8.300 nan 0.000 0.447 353 D N 5.972 126.071 120.400 -0.501 0.000 2.419 353 D HA 0.126 4.765 4.640 -0.002 0.000 0.219 353 D C 0.406 176.441 176.300 -0.442 0.000 1.349 353 D CA -0.367 53.453 54.000 -0.301 0.000 0.964 353 D CB 1.150 41.936 40.800 -0.024 0.000 1.463 353 D HN 0.820 nan 8.370 nan 0.000 0.573 354 R N 2.502 122.703 120.500 -0.498 0.000 2.148 354 R HA -0.016 4.323 4.340 -0.002 0.000 0.227 354 R C 0.975 177.232 176.300 -0.071 0.000 1.103 354 R CA 0.755 56.682 56.100 -0.289 0.000 0.983 354 R CB -0.095 30.125 30.300 -0.133 0.000 0.874 354 R HN 0.159 nan 8.270 nan 0.000 0.451 355 N N 1.014 119.690 118.700 -0.039 0.000 2.171 355 N HA -0.078 4.660 4.740 -0.002 0.000 0.184 355 N C 1.907 177.472 175.510 0.092 0.000 1.021 355 N CA 1.485 54.554 53.050 0.032 0.000 0.854 355 N CB -0.146 38.354 38.487 0.023 0.000 0.994 355 N HN 0.090 nan 8.380 nan 0.000 0.426 356 V N 1.574 121.519 119.914 0.051 0.000 2.453 356 V HA -0.153 3.965 4.120 -0.002 0.000 0.247 356 V C 2.396 178.523 176.094 0.054 0.000 1.048 356 V CA 1.371 63.711 62.300 0.067 0.000 1.049 356 V CB -0.529 31.328 31.823 0.056 0.000 0.672 356 V HN 0.226 nan 8.190 nan 0.000 0.457 357 E N -0.036 120.170 120.200 0.010 0.000 2.085 357 E HA -0.285 4.064 4.350 -0.002 0.000 0.194 357 E C 2.061 178.711 176.600 0.083 0.000 0.994 357 E CA 1.946 58.351 56.400 0.008 0.000 0.801 357 E CB -0.439 29.231 29.700 -0.050 0.000 0.743 357 E HN 0.682 nan 8.360 nan 0.000 0.453 358 Y N 0.088 120.406 120.300 0.029 0.000 2.133 358 Y HA -0.132 4.416 4.550 -0.002 0.000 0.287 358 Y C 2.139 178.123 175.900 0.139 0.000 1.134 358 Y CA 1.915 60.090 58.100 0.125 0.000 1.133 358 Y CB -0.655 37.859 38.460 0.090 0.000 0.987 358 Y HN 0.135 nan 8.280 nan 0.000 0.502 359 A N 0.529 123.497 122.820 0.247 0.000 2.024 359 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 359 A C 2.286 179.885 177.584 0.025 0.000 1.164 359 A CA 1.791 53.918 52.037 0.150 0.000 0.643 359 A CB -0.881 18.216 19.000 0.161 0.000 0.806 359 A HN 0.586 nan 8.150 nan 0.000 0.451 360 R N -0.167 120.332 120.500 -0.002 0.000 2.152 360 R HA -0.113 4.225 4.340 -0.002 0.000 0.232 360 R C 1.511 177.732 176.300 -0.131 0.000 1.117 360 R CA 2.008 58.083 56.100 -0.042 0.000 0.981 360 R CB -0.165 30.114 30.300 -0.035 0.000 0.870 360 R HN 0.561 nan 8.270 nan 0.000 0.451 361 V N -3.756 115.995 119.914 -0.271 0.000 3.604 361 V HA 0.313 4.431 4.120 -0.002 0.000 0.277 361 V C -0.099 175.539 176.094 -0.761 0.000 1.399 361 V CA -0.400 61.608 62.300 -0.486 0.000 1.034 361 V CB 0.138 31.642 31.823 -0.532 0.000 0.824 361 V HN 0.117 nan 8.190 nan 0.000 0.439 362 H N 0.835 119.730 119.070 -0.291 0.000 2.679 362 H HA 0.763 5.317 4.556 -0.002 0.000 0.360 362 H C 0.406 175.670 175.328 -0.106 0.000 1.105 362 H CA 0.147 56.030 56.048 -0.276 0.000 1.196 362 H CB 1.915 31.319 29.762 -0.597 0.000 1.636 362 H HN 0.518 nan 8.280 nan 0.000 0.531 363 G N 0.379 109.225 108.800 0.077 0.000 2.362 363 G HA2 0.076 4.035 3.960 -0.002 0.000 0.517 363 G HA3 0.076 4.035 3.960 -0.002 0.000 0.517 363 G C -0.263 174.670 174.900 0.055 0.000 1.256 363 G CA -0.133 45.022 45.100 0.091 0.000 1.027 363 G HN 0.710 nan 8.290 nan 0.000 0.491 364 A N -0.767 122.088 122.820 0.059 0.000 2.430 364 A HA 0.441 4.759 4.320 -0.002 0.000 0.243 364 A C 1.174 178.787 177.584 0.048 0.000 1.254 364 A CA 0.924 52.988 52.037 0.044 0.000 0.914 364 A CB -0.077 18.946 19.000 0.039 0.000 0.998 364 A HN 0.519 nan 8.150 nan 0.000 0.515 365 N N -0.016 118.721 118.700 0.061 0.000 2.204 365 N HA 0.087 4.826 4.740 -0.002 0.000 0.219 365 N C 0.931 176.504 175.510 0.106 0.000 1.151 365 N CA 0.025 53.124 53.050 0.083 0.000 0.867 365 N CB 0.343 38.877 38.487 0.080 0.000 1.043 365 N HN 0.451 nan 8.380 nan 0.000 0.516 366 K N 1.476 121.912 120.400 0.060 0.000 2.020 366 K HA -0.214 4.105 4.320 -0.002 0.000 0.212 366 K C 2.114 178.742 176.600 0.047 0.000 1.050 366 K CA 2.101 58.408 56.287 0.034 0.000 0.929 366 K CB -0.081 32.417 32.500 -0.004 0.000 0.714 366 K HN 0.374 nan 8.250 nan 0.000 0.443 367 E N 1.047 121.282 120.200 0.058 0.000 2.077 367 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 367 E C 1.694 178.341 176.600 0.078 0.000 0.989 367 E CA 1.606 58.038 56.400 0.054 0.000 0.800 367 E CB -1.099 28.633 29.700 0.053 0.000 0.746 367 E HN 0.493 nan 8.360 nan 0.000 0.452 368 Y N 0.618 120.924 120.300 0.011 0.000 2.097 368 Y HA -0.140 4.409 4.550 -0.002 0.000 0.282 368 Y C 2.306 178.214 175.900 0.014 0.000 1.152 368 Y CA 2.159 60.269 58.100 0.016 0.000 1.136 368 Y CB -0.244 38.227 38.460 0.019 0.000 0.975 368 Y HN 0.220 nan 8.280 nan 0.000 0.498 369 I N 0.007 120.628 120.570 0.084 0.000 2.226 369 I HA -0.267 3.901 4.170 -0.002 0.000 0.245 369 I C 2.209 178.281 176.117 -0.076 0.000 1.100 369 I CA 1.596 62.892 61.300 -0.008 0.000 1.374 369 I CB -0.354 37.687 38.000 0.068 0.000 1.057 369 I HN 0.288 nan 8.210 nan 0.000 0.413 370 E N 0.112 120.287 120.200 -0.042 0.000 2.122 370 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 370 E C 2.182 178.754 176.600 -0.047 0.000 0.977 370 E CA 1.009 57.384 56.400 -0.041 0.000 0.820 370 E CB 0.114 29.799 29.700 -0.025 0.000 0.770 370 E HN 0.364 nan 8.360 nan 0.000 0.462 371 S N -0.255 115.412 115.700 -0.056 0.000 2.539 371 S HA 0.059 4.527 4.470 -0.002 0.000 0.226 371 S C 2.020 176.578 174.600 -0.070 0.000 1.054 371 S CA 0.694 58.868 58.200 -0.044 0.000 0.910 371 S CB 0.568 63.756 63.200 -0.019 0.000 0.818 371 S HN 0.294 nan 8.310 nan 0.000 0.490 372 K N 1.678 121.981 120.400 -0.162 0.000 2.166 372 K HA 0.344 4.663 4.320 -0.002 0.000 0.201 372 K C 1.200 177.674 176.600 -0.211 0.000 1.052 372 K CA 1.085 57.240 56.287 -0.220 0.000 0.969 372 K CB -0.759 31.513 32.500 -0.381 0.000 0.761 372 K HN 0.639 nan 8.250 nan 0.000 0.459 373 I N -3.223 117.156 120.570 -0.318 0.000 3.061 373 I HA 0.330 4.498 4.170 -0.002 0.000 0.341 373 I C -2.211 173.767 176.117 -0.233 0.000 1.457 373 I CA -1.665 59.485 61.300 -0.251 0.000 0.921 373 I CB 1.814 39.575 38.000 -0.398 0.000 1.845 373 I HN -0.143 nan 8.210 nan 0.000 0.535 374 P HA -0.180 nan 4.420 nan 0.000 0.221 374 P C 1.485 178.780 177.300 -0.009 0.000 1.150 374 P CA 1.592 64.675 63.100 -0.028 0.000 0.800 374 P CB -0.341 31.370 31.700 0.019 0.000 0.787 375 H N -0.974 118.077 119.070 -0.031 0.000 2.489 375 H HA -0.002 4.553 4.556 -0.003 0.000 0.293 375 H C 1.426 176.757 175.328 0.004 0.000 1.066 375 H CA 0.952 56.994 56.048 -0.009 0.000 1.305 375 H CB -1.356 28.403 29.762 -0.005 0.000 1.386 375 H HN 0.020 nan 8.280 nan 0.000 0.551 376 V N 1.224 120.857 119.914 -0.469 0.000 2.521 376 V HA -0.140 3.979 4.120 -0.002 0.000 0.239 376 V C 2.876 178.892 176.094 -0.130 0.000 1.053 376 V CA 1.370 63.500 62.300 -0.284 0.000 1.073 376 V CB -0.185 31.427 31.823 -0.350 0.000 0.746 376 V HN 0.595 nan 8.190 nan 0.000 0.476 377 S N 1.548 117.169 115.700 -0.133 0.000 2.419 377 S HA -0.190 4.279 4.470 -0.002 0.000 0.233 377 S C 2.048 176.626 174.600 -0.036 0.000 1.016 377 S CA 1.637 59.799 58.200 -0.064 0.000 0.974 377 S CB -0.743 62.420 63.200 -0.061 0.000 0.786 377 S HN 0.702 nan 8.310 nan 0.000 0.492 378 S N 1.783 117.464 115.700 -0.033 0.000 2.500 378 S HA 0.117 4.585 4.470 -0.002 0.000 0.239 378 S C 1.519 176.121 174.600 0.004 0.000 0.989 378 S CA 0.681 58.876 58.200 -0.008 0.000 0.951 378 S CB -0.809 62.394 63.200 0.004 0.000 0.759 378 S HN 0.608 nan 8.310 nan 0.000 0.523 379 L N 0.550 121.774 121.223 0.002 0.000 2.592 379 L HA 0.375 4.714 4.340 -0.002 0.000 0.227 379 L C 0.312 177.198 176.870 0.025 0.000 1.127 379 L CA -0.197 54.654 54.840 0.019 0.000 0.884 379 L CB -0.321 41.752 42.059 0.024 0.000 1.065 379 L HN 0.243 nan 8.230 nan 0.000 0.457 380 L N 0.914 122.145 121.223 0.015 0.000 2.455 380 L HA 0.127 4.465 4.340 -0.002 0.000 0.272 380 L C -0.324 176.567 176.870 0.035 0.000 1.174 380 L CA 0.031 54.881 54.840 0.017 0.000 0.869 380 L CB 0.964 43.019 42.059 -0.008 0.000 1.130 380 L HN -0.167 nan 8.230 nan 0.000 0.474 381 V N 2.723 122.678 119.914 0.068 0.000 2.540 381 V HA 0.176 4.295 4.120 -0.002 0.000 0.302 381 V C 0.659 176.841 176.094 0.148 0.000 1.035 381 V CA -0.331 62.030 62.300 0.102 0.000 0.873 381 V CB 1.747 33.643 31.823 0.122 0.000 0.992 381 V HN 0.883 nan 8.190 nan 0.000 0.428 382 S N 2.391 118.164 115.700 0.121 0.000 2.356 382 S HA -0.121 4.348 4.470 -0.002 0.000 0.223 382 S C 0.652 175.426 174.600 0.291 0.000 1.032 382 S CA 1.359 59.643 58.200 0.139 0.000 1.005 382 S CB -0.072 63.187 63.200 0.098 0.000 0.867 382 S HN 0.956 nan 8.310 nan 0.000 0.449 383 D N 0.163 120.709 120.400 0.243 0.000 2.280 383 D HA 0.301 4.939 4.640 -0.002 0.000 0.236 383 D C 0.813 177.203 176.300 0.151 0.000 1.082 383 D CA -0.408 53.725 54.000 0.222 0.000 0.834 383 D CB 0.923 41.787 40.800 0.107 0.000 1.100 383 D HN -0.133 nan 8.370 nan 0.000 0.486 384 L N 4.006 125.189 121.223 -0.067 0.000 2.051 384 L HA -0.185 4.154 4.340 -0.002 0.000 0.214 384 L C 1.155 177.903 176.870 -0.204 0.000 1.076 384 L CA 2.014 56.569 54.840 -0.475 0.000 0.758 384 L CB -0.550 41.022 42.059 -0.812 0.000 0.890 384 L HN 0.541 nan 8.230 nan 0.000 0.433 385 D N -0.601 119.732 120.400 -0.112 0.000 2.182 385 D HA -0.240 4.399 4.640 -0.002 0.000 0.201 385 D C 2.105 178.379 176.300 -0.043 0.000 0.986 385 D CA 1.487 55.444 54.000 -0.071 0.000 0.847 385 D CB 0.000 40.777 40.800 -0.039 0.000 0.942 385 D HN 0.625 nan 8.370 nan 0.000 0.467 386 E N 0.168 120.361 120.200 -0.012 0.000 2.072 386 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 386 E C 2.020 178.620 176.600 -0.000 0.000 0.982 386 E CA 0.464 56.867 56.400 0.006 0.000 0.803 386 E CB 0.222 29.942 29.700 0.034 0.000 0.755 386 E HN -0.012 nan 8.360 nan 0.000 0.453 387 V N 0.554 120.470 119.914 0.002 0.000 2.343 387 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 387 V C 2.355 178.420 176.094 -0.049 0.000 1.051 387 V CA 1.376 63.673 62.300 -0.005 0.000 1.036 387 V CB -0.225 31.609 31.823 0.019 0.000 0.654 387 V HN 0.209 nan 8.190 nan 0.000 0.451 388 V N 0.253 120.117 119.914 -0.084 0.000 2.270 388 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 388 V C 2.719 178.774 176.094 -0.064 0.000 1.043 388 V CA 2.066 64.309 62.300 -0.096 0.000 1.014 388 V CB -1.148 30.605 31.823 -0.117 0.000 0.645 388 V HN 0.553 nan 8.190 nan 0.000 0.447 389 A N -0.534 122.257 122.820 -0.049 0.000 1.940 389 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 389 A C 2.348 179.916 177.584 -0.026 0.000 1.176 389 A CA 2.329 54.345 52.037 -0.035 0.000 0.631 389 A CB -0.519 18.466 19.000 -0.026 0.000 0.814 389 A HN 0.522 nan 8.150 nan 0.000 0.446 390 S N -0.439 115.249 115.700 -0.020 0.000 2.548 390 S HA 0.170 4.638 4.470 -0.002 0.000 0.215 390 S C 0.613 175.207 174.600 -0.011 0.000 0.976 390 S CA 0.068 58.262 58.200 -0.010 0.000 0.908 390 S CB 0.086 63.286 63.200 0.000 0.000 0.781 390 S HN 0.453 nan 8.310 nan 0.000 0.519 391 S N 1.537 117.224 115.700 -0.021 0.000 2.608 391 S HA 0.341 4.810 4.470 -0.002 0.000 0.291 391 S C 0.155 174.735 174.600 -0.033 0.000 1.146 391 S CA -0.754 57.434 58.200 -0.021 0.000 1.043 391 S CB 1.323 64.504 63.200 -0.032 0.000 1.037 391 S HN 0.128 nan 8.310 nan 0.000 0.520 392 D N 0.629 121.014 120.400 -0.025 0.000 2.259 392 D HA 0.108 4.746 4.640 -0.002 0.000 0.216 392 D C 0.131 176.392 176.300 -0.065 0.000 0.961 392 D CA 0.877 54.854 54.000 -0.038 0.000 0.878 392 D CB 0.270 41.059 40.800 -0.018 0.000 1.009 392 D HN 0.233 nan 8.370 nan 0.000 0.490 393 V N 1.933 121.815 119.914 -0.052 0.000 2.417 393 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 393 V C -0.248 175.796 176.094 -0.083 0.000 1.024 393 V CA -0.604 61.651 62.300 -0.075 0.000 0.861 393 V CB 2.076 33.881 31.823 -0.030 0.000 0.985 393 V HN -0.042 nan 8.190 nan 0.000 0.436 394 L N 5.499 126.655 121.223 -0.111 0.000 2.305 394 L HA 0.597 4.936 4.340 -0.002 0.000 0.284 394 L C -0.603 176.175 176.870 -0.153 0.000 1.013 394 L CA -0.694 54.062 54.840 -0.140 0.000 0.819 394 L CB 2.015 43.973 42.059 -0.168 0.000 1.227 394 L HN 0.358 nan 8.230 nan 0.000 0.417 395 V N 5.165 124.981 119.914 -0.164 0.000 2.350 395 V HA 0.297 4.416 4.120 -0.002 0.000 0.276 395 V C 0.197 176.171 176.094 -0.200 0.000 1.028 395 V CA -0.448 61.755 62.300 -0.161 0.000 0.860 395 V CB 1.494 33.228 31.823 -0.147 0.000 0.990 395 V HN 0.515 nan 8.190 nan 0.000 0.453 396 L N 4.856 125.990 121.223 -0.147 0.000 2.334 396 L HA 0.399 4.738 4.340 -0.002 0.000 0.286 396 L C 1.459 178.369 176.870 0.066 0.000 1.108 396 L CA 0.137 54.926 54.840 -0.085 0.000 0.875 396 L CB 0.640 42.741 42.059 0.069 0.000 1.246 396 L HN 0.808 nan 8.230 nan 0.000 0.439 397 G N 2.646 111.487 108.800 0.069 0.000 2.545 397 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.212 397 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.212 397 G C 0.423 175.461 174.900 0.231 0.000 1.144 397 G CA 0.169 45.320 45.100 0.085 0.000 0.813 397 G HN 0.645 nan 8.290 nan 0.000 0.531 398 N N -1.859 117.068 118.700 0.378 0.000 2.902 398 N HA 0.443 5.181 4.740 -0.002 0.000 0.268 398 N C 0.331 176.098 175.510 0.428 0.000 1.450 398 N CA -0.226 53.021 53.050 0.329 0.000 0.819 398 N CB 0.666 39.287 38.487 0.223 0.000 1.540 398 N HN -0.062 nan 8.380 nan 0.000 0.545 399 G N -0.890 108.034 108.800 0.207 0.000 3.530 399 G HA2 0.041 3.999 3.960 -0.002 0.000 0.269 399 G HA3 0.041 3.999 3.960 -0.002 0.000 0.269 399 G C -0.494 174.469 174.900 0.106 0.000 1.314 399 G CA -0.233 44.947 45.100 0.133 0.000 1.441 399 G HN 0.621 nan 8.290 nan 0.000 0.595 400 D N 0.544 120.941 120.400 -0.005 0.000 2.383 400 D HA 0.293 4.932 4.640 -0.002 0.000 0.252 400 D C 1.546 177.684 176.300 -0.269 0.000 1.166 400 D CA 0.369 54.152 54.000 -0.362 0.000 0.879 400 D CB 1.093 41.323 40.800 -0.949 0.000 1.164 400 D HN 0.341 nan 8.370 nan 0.000 0.462 401 E N 4.022 124.153 120.200 -0.114 0.000 2.267 401 E HA -0.152 4.196 4.350 -0.002 0.000 0.197 401 E C 2.108 178.660 176.600 -0.080 0.000 0.998 401 E CA 0.836 57.227 56.400 -0.016 0.000 0.830 401 E CB -0.619 29.069 29.700 -0.020 0.000 0.751 401 E HN 0.690 nan 8.360 nan 0.000 0.491 402 L N -0.815 120.273 121.223 -0.225 0.000 2.353 402 L HA -0.036 4.302 4.340 -0.002 0.000 0.220 402 L C 1.831 178.666 176.870 -0.057 0.000 1.133 402 L CA 0.674 55.421 54.840 -0.154 0.000 0.798 402 L CB -0.203 41.772 42.059 -0.139 0.000 0.922 402 L HN 0.315 nan 8.230 nan 0.000 0.445 403 F N -1.664 118.173 119.950 -0.188 0.000 2.743 403 F HA 0.005 4.531 4.527 -0.001 0.000 0.297 403 F C 2.162 177.687 175.800 -0.459 0.000 1.131 403 F CA -0.139 57.595 58.000 -0.442 0.000 1.426 403 F CB -1.289 37.230 39.000 -0.802 0.000 1.116 403 F HN -0.191 nan 8.300 nan 0.000 0.583 404 V N 0.250 120.132 119.914 -0.054 0.000 2.295 404 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 404 V C 2.498 178.587 176.094 -0.007 0.000 1.049 404 V CA 2.258 64.582 62.300 0.040 0.000 1.024 404 V CB -0.483 31.416 31.823 0.127 0.000 0.648 404 V HN 0.303 nan 8.190 nan 0.000 0.447 405 D N 0.048 120.437 120.400 -0.018 0.000 2.123 405 D HA -0.202 4.437 4.640 -0.002 0.000 0.196 405 D C 2.178 178.451 176.300 -0.045 0.000 0.992 405 D CA 1.634 55.619 54.000 -0.025 0.000 0.833 405 D CB 0.017 40.800 40.800 -0.028 0.000 0.954 405 D HN 0.336 nan 8.370 nan 0.000 0.455 406 L N 0.765 121.944 121.223 -0.073 0.000 2.043 406 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 406 L C 2.401 179.220 176.870 -0.085 0.000 1.075 406 L CA 1.488 56.269 54.840 -0.098 0.000 0.752 406 L CB -0.639 41.328 42.059 -0.154 0.000 0.891 406 L HN -0.048 nan 8.230 nan 0.000 0.432 407 V N -0.141 119.725 119.914 -0.081 0.000 2.379 407 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 407 V C 2.370 178.460 176.094 -0.007 0.000 1.044 407 V CA 1.691 63.970 62.300 -0.035 0.000 1.036 407 V CB -0.923 30.903 31.823 0.005 0.000 0.664 407 V HN 0.476 nan 8.190 nan 0.000 0.453 408 N N 1.019 119.716 118.700 -0.004 0.000 2.120 408 N HA -0.076 4.662 4.740 -0.002 0.000 0.188 408 N C 1.096 176.602 175.510 -0.006 0.000 1.024 408 N CA 1.848 54.898 53.050 0.000 0.000 0.852 408 N CB -0.231 38.257 38.487 0.001 0.000 1.003 408 N HN 0.626 nan 8.380 nan 0.000 0.424 409 K N 0.736 121.126 120.400 -0.017 0.000 2.753 409 K HA 0.363 4.681 4.320 -0.002 0.000 0.185 409 K C -0.554 176.028 176.600 -0.031 0.000 1.071 409 K CA -0.528 55.747 56.287 -0.020 0.000 0.999 409 K CB -0.450 32.039 32.500 -0.019 0.000 1.244 409 K HN -0.019 nan 8.250 nan 0.000 0.594 410 T N 4.104 118.639 114.554 -0.031 0.000 2.779 410 T HA 0.358 4.707 4.350 -0.002 0.000 0.296 410 T C -2.043 172.633 174.700 -0.040 0.000 0.938 410 T CA -0.869 61.204 62.100 -0.044 0.000 1.119 410 T CB 0.680 69.523 68.868 -0.043 0.000 0.891 410 T HN 0.448 nan 8.240 nan 0.000 0.526 411 P HA 0.101 nan 4.420 nan 0.000 0.265 411 P C 0.114 177.390 177.300 -0.040 0.000 1.187 411 P CA -0.314 62.761 63.100 -0.041 0.000 0.766 411 P CB 0.282 31.955 31.700 -0.046 0.000 0.820 412 S N 1.056 116.737 115.700 -0.033 0.000 2.566 412 S HA 0.336 4.804 4.470 -0.002 0.000 0.280 412 S C 1.257 175.834 174.600 -0.038 0.000 1.343 412 S CA 0.109 58.289 58.200 -0.032 0.000 1.036 412 S CB -0.131 63.054 63.200 -0.025 0.000 0.866 412 S HN 1.056 nan 8.310 nan 0.000 0.526 413 G N 0.554 109.329 108.800 -0.041 0.000 2.143 413 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.248 413 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.248 413 G C -0.166 174.698 174.900 -0.060 0.000 0.991 413 G CA 0.235 45.308 45.100 -0.046 0.000 0.689 413 G HN 0.707 nan 8.290 nan 0.000 0.522 414 K N -0.157 120.200 120.400 -0.071 0.000 2.208 414 K HA 0.682 5.001 4.320 -0.002 0.000 0.247 414 K C -0.127 176.402 176.600 -0.119 0.000 0.953 414 K CA -0.783 55.451 56.287 -0.090 0.000 0.837 414 K CB 1.670 34.119 32.500 -0.085 0.000 1.131 414 K HN 0.053 nan 8.250 nan 0.000 0.431 415 K N 2.246 122.550 120.400 -0.159 0.000 2.323 415 K HA 0.481 4.800 4.320 -0.002 0.000 0.259 415 K C -0.174 176.325 176.600 -0.169 0.000 0.947 415 K CA -0.561 55.593 56.287 -0.223 0.000 0.819 415 K CB 1.494 33.723 32.500 -0.451 0.000 1.109 415 K HN 0.466 nan 8.250 nan 0.000 0.429 416 L N 2.026 123.174 121.223 -0.125 0.000 2.322 416 L HA 0.527 4.866 4.340 -0.002 0.000 0.279 416 L C -0.209 176.620 176.870 -0.068 0.000 1.036 416 L CA -1.311 53.474 54.840 -0.091 0.000 0.807 416 L CB 1.682 43.708 42.059 -0.056 0.000 1.226 416 L HN 0.121 nan 8.230 nan 0.000 0.433 417 V N 1.316 121.188 119.914 -0.070 0.000 2.349 417 V HA 0.193 4.311 4.120 -0.002 0.000 0.284 417 V C -0.693 175.364 176.094 -0.061 0.000 1.014 417 V CA -0.506 61.751 62.300 -0.071 0.000 0.826 417 V CB 1.584 33.355 31.823 -0.087 0.000 1.009 417 V HN 0.625 nan 8.190 nan 0.000 0.431 418 D N 4.497 124.887 120.400 -0.017 0.000 2.396 418 D HA 0.351 4.990 4.640 -0.002 0.000 0.225 418 D C 0.655 176.993 176.300 0.063 0.000 1.121 418 D CA -0.165 53.917 54.000 0.136 0.000 0.853 418 D CB 1.396 42.414 40.800 0.363 0.000 1.043 418 D HN 0.433 nan 8.370 nan 0.000 0.500 419 L N 2.862 124.127 121.223 0.069 0.000 2.607 419 L HA 0.125 4.464 4.340 -0.002 0.000 0.228 419 L C 1.304 178.325 176.870 0.251 0.000 1.123 419 L CA -0.056 54.788 54.840 0.006 0.000 0.890 419 L CB 0.455 42.347 42.059 -0.279 0.000 1.103 419 L HN 0.312 nan 8.230 nan 0.000 0.468 420 V N -1.065 119.075 119.914 0.376 0.000 3.250 420 V HA 0.355 4.474 4.120 -0.002 0.000 0.240 420 V C 1.281 177.449 176.094 0.123 0.000 1.275 420 V CA 0.883 63.330 62.300 0.245 0.000 1.206 420 V CB 0.937 32.839 31.823 0.132 0.000 0.976 420 V HN 0.456 nan 8.190 nan 0.000 0.467 421 G N -0.413 108.499 108.800 0.188 0.000 2.157 421 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.118 421 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.118 421 G C 0.300 175.049 174.900 -0.252 0.000 1.032 421 G CA 0.042 44.956 45.100 -0.310 0.000 0.697 421 G HN 0.256 nan 8.290 nan 0.000 0.495 422 F N 0.864 120.836 119.950 0.036 0.000 2.234 422 F HA 0.320 4.846 4.527 -0.002 0.000 0.299 422 F C 2.232 178.016 175.800 -0.025 0.000 1.087 422 F CA 0.906 58.915 58.000 0.015 0.000 1.340 422 F CB -0.091 38.957 39.000 0.080 0.000 1.031 422 F HN 0.185 nan 8.300 nan 0.000 0.500 423 M N 1.327 121.047 119.600 0.199 0.000 2.252 423 M HA 0.014 4.492 4.480 -0.002 0.000 0.348 423 M C -1.242 175.006 176.300 -0.085 0.000 1.334 423 M CA -1.178 54.188 55.300 0.110 0.000 1.071 423 M CB 0.169 32.928 32.600 0.265 0.000 1.763 423 M HN -0.185 nan 8.290 nan 0.000 0.452 424 P HA -0.063 nan 4.420 nan 0.000 0.219 424 P C -0.106 176.829 177.300 -0.609 0.000 1.150 424 P CA 1.497 64.353 63.100 -0.405 0.000 0.814 424 P CB 0.246 31.664 31.700 -0.470 0.000 0.787 425 H N -2.561 116.513 119.070 0.006 0.000 3.747 425 H HA 0.323 4.877 4.556 -0.003 0.000 0.343 425 H C 0.389 175.781 175.328 0.107 0.000 1.692 425 H CA -0.238 55.825 56.048 0.025 0.000 1.262 425 H CB -0.002 29.781 29.762 0.034 0.000 1.557 425 H HN -0.156 nan 8.280 nan 0.000 0.722 426 T N -1.057 113.672 114.554 0.292 0.000 2.770 426 T HA 0.195 4.544 4.350 -0.002 0.000 0.281 426 T C 0.371 175.217 174.700 0.243 0.000 0.981 426 T CA -0.654 61.621 62.100 0.290 0.000 0.955 426 T CB 0.150 69.135 68.868 0.195 0.000 1.060 426 T HN 0.365 nan 8.240 nan 0.000 0.531 427 T N 2.363 117.033 114.554 0.192 0.000 2.933 427 T HA 0.388 4.737 4.350 -0.002 0.000 0.306 427 T C 0.755 175.503 174.700 0.081 0.000 1.045 427 T CA 0.247 62.410 62.100 0.106 0.000 1.143 427 T CB -0.150 68.741 68.868 0.037 0.000 1.003 427 T HN 0.986 nan 8.240 nan 0.000 0.540 428 T N -0.647 113.945 114.554 0.064 0.000 2.742 428 T HA 0.694 5.042 4.350 -0.002 0.000 0.282 428 T C 1.472 176.186 174.700 0.024 0.000 1.025 428 T CA -0.390 61.736 62.100 0.043 0.000 1.020 428 T CB 1.199 70.095 68.868 0.047 0.000 1.317 428 T HN 0.367 nan 8.240 nan 0.000 0.538 429 A N -0.332 122.495 122.820 0.012 0.000 2.121 429 A HA 0.037 4.355 4.320 -0.002 0.000 0.218 429 A C 2.010 179.577 177.584 -0.029 0.000 1.154 429 A CA 1.255 53.291 52.037 -0.001 0.000 0.679 429 A CB -0.870 18.129 19.000 -0.003 0.000 0.795 429 A HN 0.727 nan 8.150 nan 0.000 0.458 430 Q N -1.214 118.572 119.800 -0.024 0.000 2.392 430 Q HA 0.517 4.855 4.340 -0.002 0.000 0.219 430 Q C 0.369 176.338 176.000 -0.052 0.000 0.895 430 Q CA 1.009 56.783 55.803 -0.049 0.000 0.929 430 Q CB 0.433 29.153 28.738 -0.030 0.000 1.077 430 Q HN 0.543 nan 8.270 nan 0.000 0.532 431 A N 1.081 123.893 122.820 -0.013 0.000 2.427 431 A HA 0.602 4.920 4.320 -0.002 0.000 0.298 431 A C -1.334 176.265 177.584 0.026 0.000 1.036 431 A CA -0.823 51.219 52.037 0.007 0.000 0.701 431 A CB 1.108 20.137 19.000 0.047 0.000 1.250 431 A HN 0.156 nan 8.150 nan 0.000 0.412 432 E N 1.957 122.157 120.200 -0.001 0.000 2.248 432 E HA 0.674 5.023 4.350 -0.002 0.000 0.267 432 E C 0.010 176.508 176.600 -0.169 0.000 0.877 432 E CA -0.872 55.498 56.400 -0.049 0.000 0.759 432 E CB 2.083 31.761 29.700 -0.037 0.000 1.182 432 E HN 0.723 nan 8.360 nan 0.000 0.418 433 G N 1.784 110.332 108.800 -0.421 0.000 2.412 433 G HA2 0.307 4.265 3.960 -0.002 0.000 0.318 433 G HA3 0.307 4.265 3.960 -0.002 0.000 0.318 433 G C 0.250 174.534 174.900 -1.027 0.000 1.146 433 G CA -0.892 43.500 45.100 -1.181 0.000 0.882 433 G HN 0.760 nan 8.290 nan 0.000 0.501 434 I N -0.266 119.649 120.570 -1.092 0.000 2.546 434 I HA -0.030 4.139 4.170 -0.002 0.000 0.255 434 I C 0.888 176.713 176.117 -0.487 0.000 1.163 434 I CA 0.832 61.786 61.300 -0.577 0.000 1.457 434 I CB 0.300 38.112 38.000 -0.314 0.000 1.092 434 I HN 0.357 nan 8.210 nan 0.000 0.434 435 C N 0.407 119.264 119.300 -0.739 0.000 3.226 435 C HA 0.354 4.812 4.460 -0.002 0.000 0.258 435 C C -0.561 174.582 174.990 0.256 0.000 1.688 435 C CA -0.829 58.140 59.018 -0.081 0.000 1.774 435 C CB -1.760 26.119 27.740 0.230 0.000 3.167 435 C HN 0.684 nan 8.230 nan 0.000 0.509 436 W N 0.000 121.316 121.300 0.027 0.000 2.388 436 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 436 W CA 0.000 57.362 57.345 0.028 0.000 1.226 436 W CB 0.000 29.477 29.460 0.028 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535