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 3khu_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFEIKKICC IGAGYVGGPT CSVIAHMCPE IRVTVVDVNE SRINAWNSPT DATA SEQUENCE LPIYEPGLKE VVESCRGKNL FFSTNIDDAI KEADLVFISV NTPTKTYGMG DATA SEQUENCE KGRAADLKYI EACARRIVQN SNGYKIVTEK STVPVRAAES IRRIFDANTK DATA SEQUENCE PNLNLQVLSN PQFLAEGTAI KDLKNPDRVL IGGDETPEGQ RAVQALCAVY DATA SEQUENCE EHWVPREKIL TTNTWSSELS KLAANAFLAQ RISSINSISA LCEATGADVE DATA SEQUENCE EVATAIGMDQ RIGNKFLKAS VGFGGSCFQK DVLNLVYLCE ALNLPEVARY DATA SEQUENCE WQQVIDMNDY QRRRFASRII DSLFNTVTDK KIAILGFAFK KDTGDTRESS DATA SEQUENCE SIYISKYLMD EGAHLHIYDP KVPREQIVVD LSHPXXXXDD QVSRLVTISK DATA SEQUENCE DPYEACDGAH AVVICTEWDM FKELDYERIH KKMLKPAFIF DGRRVLDGLH DATA SEQUENCE NELQTIGFQI ETIGKKV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.621 174.600 0.035 0.000 1.055 0 S CA 0.000 58.219 58.200 0.032 0.000 1.107 0 S CB 0.000 63.211 63.200 0.019 0.000 0.593 1 M N 1.590 121.214 119.600 0.040 0.000 2.065 1 M HA 0.330 4.812 4.480 0.002 0.000 0.259 1 M C 0.348 176.681 176.300 0.055 0.000 1.069 1 M CA 1.293 56.614 55.300 0.035 0.000 1.110 1 M CB -0.566 32.051 32.600 0.029 0.000 1.328 1 M HN 0.600 nan 8.290 nan 0.000 0.405 2 F N 1.642 121.567 119.950 -0.041 0.000 2.495 2 F HA 0.248 4.776 4.527 0.002 0.000 0.365 2 F C 0.129 175.933 175.800 0.006 0.000 1.090 2 F CA -0.233 57.744 58.000 -0.038 0.000 1.235 2 F CB 0.211 39.176 39.000 -0.058 0.000 1.119 2 F HN 0.177 nan 8.300 nan 0.000 0.562 3 E N 6.533 126.201 120.200 -0.887 0.000 2.191 3 E HA 0.352 4.704 4.350 0.002 0.000 0.263 3 E C -1.055 175.108 176.600 -0.729 0.000 0.881 3 E CA -0.757 55.307 56.400 -0.561 0.000 0.757 3 E CB 1.059 30.568 29.700 -0.319 0.000 1.147 3 E HN 0.619 nan 8.360 nan 0.000 0.414 4 I N 5.166 125.546 120.570 -0.316 0.000 2.396 4 I HA 0.069 4.240 4.170 0.002 0.000 0.289 4 I C 1.089 177.133 176.117 -0.122 0.000 1.056 4 I CA 0.298 61.512 61.300 -0.142 0.000 1.365 4 I CB 0.684 38.693 38.000 0.015 0.000 1.407 4 I HN 0.495 nan 8.210 nan 0.000 0.509 5 K N 5.329 125.664 120.400 -0.108 0.000 2.391 5 K HA 0.267 4.588 4.320 0.002 0.000 0.197 5 K C -0.106 176.466 176.600 -0.046 0.000 1.087 5 K CA 0.149 56.390 56.287 -0.077 0.000 1.012 5 K CB 0.713 33.163 32.500 -0.083 0.000 0.925 5 K HN 0.467 nan 8.250 nan 0.000 0.547 6 K N 1.368 121.750 120.400 -0.031 0.000 2.507 6 K HA 0.464 4.786 4.320 0.002 0.000 0.251 6 K C -1.039 175.546 176.600 -0.024 0.000 0.943 6 K CA -0.408 55.865 56.287 -0.023 0.000 0.794 6 K CB 2.567 35.055 32.500 -0.020 0.000 1.188 6 K HN -0.099 nan 8.250 nan 0.000 0.428 7 I N 1.871 122.425 120.570 -0.026 0.000 2.465 7 I HA 0.291 4.463 4.170 0.002 0.000 0.291 7 I C -0.576 175.534 176.117 -0.012 0.000 1.014 7 I CA -1.031 60.252 61.300 -0.028 0.000 1.093 7 I CB 1.869 39.871 38.000 0.004 0.000 1.267 7 I HN 0.626 nan 8.210 nan 0.000 0.431 8 C N 6.497 125.790 119.300 -0.012 0.000 2.351 8 C HA 0.640 5.101 4.460 0.002 0.000 0.326 8 C C -0.119 174.911 174.990 0.068 0.000 1.272 8 C CA -0.604 58.417 59.018 0.004 0.000 1.650 8 C CB 0.367 28.100 27.740 -0.012 0.000 2.257 8 C HN 0.946 nan 8.230 nan 0.000 0.505 9 C N 8.247 127.584 119.300 0.063 0.000 2.301 9 C HA 0.591 5.052 4.460 0.002 0.000 0.323 9 C C -0.057 174.956 174.990 0.039 0.000 1.265 9 C CA -0.712 58.372 59.018 0.109 0.000 1.503 9 C CB -1.054 26.714 27.740 0.047 0.000 2.195 9 C HN 0.841 nan 8.230 nan 0.000 0.477 10 I N 6.513 127.122 120.570 0.064 0.000 2.347 10 I HA 0.492 4.664 4.170 0.002 0.000 0.294 10 I C 0.932 177.068 176.117 0.031 0.000 1.090 10 I CA 0.965 62.290 61.300 0.042 0.000 1.314 10 I CB 0.179 38.210 38.000 0.052 0.000 1.423 10 I HN 1.044 nan 8.210 nan 0.000 0.503 11 G N 4.645 113.454 108.800 0.016 0.000 3.306 11 G HA2 0.149 4.110 3.960 0.002 0.000 0.672 11 G HA3 0.149 4.110 3.960 0.002 0.000 0.672 11 G C -0.385 174.522 174.900 0.012 0.000 1.212 11 G CA -0.410 44.699 45.100 0.015 0.000 1.150 11 G HN 0.871 nan 8.290 nan 0.000 0.509 12 A N 1.624 124.482 122.820 0.064 0.000 3.282 12 A HA 0.791 5.113 4.320 0.002 0.000 0.287 12 A C 1.285 179.059 177.584 0.316 0.000 1.366 12 A CA 1.024 53.115 52.037 0.090 0.000 1.069 12 A CB -0.181 18.902 19.000 0.138 0.000 1.109 12 A HN 1.924 nan 8.150 nan 0.000 0.638 13 G N -1.450 107.472 108.800 0.202 0.000 2.736 13 G HA2 0.321 4.282 3.960 0.002 0.000 0.229 13 G HA3 0.321 4.282 3.960 0.002 0.000 0.229 13 G C 0.627 175.690 174.900 0.272 0.000 1.380 13 G CA -0.198 45.048 45.100 0.242 0.000 1.040 13 G HN 0.346 nan 8.290 nan 0.000 0.568 14 Y N -0.651 119.725 120.300 0.126 0.000 2.274 14 Y HA -0.085 4.466 4.550 0.002 0.000 0.290 14 Y C 2.564 178.513 175.900 0.081 0.000 1.145 14 Y CA 2.011 60.178 58.100 0.111 0.000 1.203 14 Y CB 0.002 38.499 38.460 0.062 0.000 0.984 14 Y HN 0.014 nan 8.280 nan 0.000 0.533 15 V N -0.842 119.122 119.914 0.083 0.000 2.374 15 V HA -0.040 4.081 4.120 0.002 0.000 0.241 15 V C 2.530 178.560 176.094 -0.108 0.000 1.034 15 V CA 1.573 63.853 62.300 -0.034 0.000 1.037 15 V CB -1.278 30.552 31.823 0.012 0.000 0.682 15 V HN 0.489 nan 8.190 nan 0.000 0.463 16 G N 0.310 109.063 108.800 -0.077 0.000 2.404 16 G HA2 -0.112 3.850 3.960 0.002 0.000 0.215 16 G HA3 -0.112 3.850 3.960 0.002 0.000 0.215 16 G C 1.611 176.385 174.900 -0.210 0.000 1.174 16 G CA 1.017 46.029 45.100 -0.148 0.000 0.780 16 G HN 0.560 nan 8.290 nan 0.000 0.537 17 G N 1.619 110.299 108.800 -0.200 0.000 2.453 17 G HA2 -0.077 3.884 3.960 0.002 0.000 0.215 17 G HA3 -0.077 3.884 3.960 0.002 0.000 0.215 17 G C 0.071 174.794 174.900 -0.296 0.000 1.201 17 G CA 1.296 46.103 45.100 -0.488 0.000 0.784 17 G HN 0.397 nan 8.290 nan 0.000 0.545 18 P HA -0.043 nan 4.420 nan 0.000 0.215 18 P C 2.093 179.308 177.300 -0.141 0.000 1.157 18 P CA 1.866 64.907 63.100 -0.099 0.000 0.868 18 P CB -0.264 31.338 31.700 -0.164 0.000 0.788 19 T N -1.201 113.256 114.554 -0.162 0.000 2.652 19 T HA -0.176 4.175 4.350 0.002 0.000 0.267 19 T C 1.879 176.473 174.700 -0.176 0.000 1.039 19 T CA 1.526 63.539 62.100 -0.146 0.000 1.153 19 T CB -1.362 67.391 68.868 -0.192 0.000 0.863 19 T HN 0.137 nan 8.240 nan 0.000 0.428 20 C N 1.351 120.512 119.300 -0.232 0.000 2.446 20 C HA 0.042 4.503 4.460 0.002 0.000 0.279 20 C C 3.197 178.056 174.990 -0.218 0.000 1.366 20 C CA 0.428 59.316 59.018 -0.217 0.000 1.763 20 C CB -1.231 26.368 27.740 -0.236 0.000 1.929 20 C HN 0.537 nan 8.230 nan 0.000 0.509 21 S N 0.658 116.233 115.700 -0.209 0.000 2.368 21 S HA -0.115 4.356 4.470 0.002 0.000 0.224 21 S C 1.917 176.423 174.600 -0.157 0.000 1.029 21 S CA 1.260 59.367 58.200 -0.155 0.000 0.988 21 S CB -0.238 62.922 63.200 -0.068 0.000 0.838 21 S HN 0.499 nan 8.310 nan 0.000 0.462 22 V N 2.176 121.979 119.914 -0.186 0.000 2.358 22 V HA -0.137 3.985 4.120 0.002 0.000 0.246 22 V C 2.057 177.909 176.094 -0.404 0.000 1.047 22 V CA 1.376 63.516 62.300 -0.267 0.000 1.035 22 V CB -0.643 31.023 31.823 -0.261 0.000 0.658 22 V HN 0.440 nan 8.190 nan 0.000 0.452 23 I N 0.545 120.916 120.570 -0.331 0.000 2.163 23 I HA -0.300 3.871 4.170 0.002 0.000 0.243 23 I C 2.689 178.649 176.117 -0.261 0.000 1.085 23 I CA 1.709 62.821 61.300 -0.313 0.000 1.347 23 I CB -0.618 37.321 38.000 -0.101 0.000 1.044 23 I HN 0.311 nan 8.210 nan 0.000 0.408 24 A N -0.005 122.698 122.820 -0.194 0.000 1.908 24 A HA -0.320 4.001 4.320 0.002 0.000 0.218 24 A C 2.176 179.669 177.584 -0.151 0.000 1.181 24 A CA 2.215 54.154 52.037 -0.163 0.000 0.627 24 A CB -1.049 17.854 19.000 -0.162 0.000 0.818 24 A HN 0.561 nan 8.150 nan 0.000 0.445 25 H N -1.087 117.837 119.070 -0.245 0.000 2.387 25 H HA -0.036 4.521 4.556 0.002 0.000 0.299 25 H C 1.727 176.913 175.328 -0.236 0.000 1.090 25 H CA 2.111 58.026 56.048 -0.222 0.000 1.332 25 H CB -0.041 29.583 29.762 -0.229 0.000 1.386 25 H HN 0.320 nan 8.280 nan 0.000 0.516 26 M N -0.797 118.580 119.600 -0.371 0.000 2.510 26 M HA 0.117 4.599 4.480 0.002 0.000 0.256 26 M C 0.244 176.429 176.300 -0.192 0.000 1.132 26 M CA 0.280 55.365 55.300 -0.358 0.000 1.105 26 M CB -0.121 32.102 32.600 -0.628 0.000 1.375 26 M HN 0.271 nan 8.290 nan 0.000 0.477 27 C N 1.617 120.772 119.300 -0.242 0.000 3.003 27 C HA 0.318 4.779 4.460 0.002 0.000 0.241 27 C C -1.286 173.592 174.990 -0.187 0.000 1.224 27 C CA -1.001 57.849 59.018 -0.281 0.000 1.560 27 C CB -0.048 27.436 27.740 -0.427 0.000 1.768 27 C HN 0.218 nan 8.230 nan 0.000 0.440 28 P HA -0.152 nan 4.420 nan 0.000 0.222 28 P C 1.486 178.747 177.300 -0.065 0.000 1.147 28 P CA 1.455 64.497 63.100 -0.096 0.000 0.790 28 P CB 0.173 31.827 31.700 -0.077 0.000 0.780 29 E N -0.172 119.992 120.200 -0.060 0.000 2.479 29 E HA 0.021 4.372 4.350 0.002 0.000 0.193 29 E C 0.262 176.832 176.600 -0.050 0.000 1.049 29 E CA 0.019 56.397 56.400 -0.037 0.000 0.870 29 E CB -0.368 29.326 29.700 -0.011 0.000 0.944 29 E HN 0.268 nan 8.360 nan 0.000 0.492 30 I N 1.893 122.415 120.570 -0.081 0.000 2.359 30 I HA 0.294 4.466 4.170 0.002 0.000 0.294 30 I C 0.474 176.566 176.117 -0.042 0.000 0.987 30 I CA -0.892 60.364 61.300 -0.073 0.000 1.225 30 I CB 1.541 39.475 38.000 -0.110 0.000 1.366 30 I HN -0.165 nan 8.210 nan 0.000 0.466 31 R N 5.891 126.384 120.500 -0.011 0.000 2.234 31 R HA 0.496 4.838 4.340 0.002 0.000 0.324 31 R C -1.424 174.890 176.300 0.023 0.000 1.054 31 R CA -0.333 55.792 56.100 0.042 0.000 0.912 31 R CB 0.884 31.210 30.300 0.044 0.000 1.030 31 R HN 0.457 nan 8.270 nan 0.000 0.455 32 V N 4.238 124.168 119.914 0.028 0.000 2.378 32 V HA 0.287 4.409 4.120 0.002 0.000 0.288 32 V C -0.327 175.747 176.094 -0.034 0.000 1.016 32 V CA -0.625 61.655 62.300 -0.032 0.000 0.840 32 V CB 1.897 33.658 31.823 -0.103 0.000 0.994 32 V HN 0.777 nan 8.190 nan 0.000 0.431 33 T N 4.494 119.020 114.554 -0.047 0.000 2.809 33 T HA 0.454 4.805 4.350 0.002 0.000 0.296 33 T C -0.222 174.392 174.700 -0.143 0.000 1.015 33 T CA -0.348 61.711 62.100 -0.068 0.000 0.954 33 T CB 1.325 70.175 68.868 -0.030 0.000 0.950 33 T HN 0.328 nan 8.240 nan 0.000 0.450 34 V N 4.943 124.676 119.914 -0.301 0.000 2.432 34 V HA 0.592 4.713 4.120 0.002 0.000 0.275 34 V C 0.455 176.485 176.094 -0.106 0.000 1.043 34 V CA -0.613 61.524 62.300 -0.272 0.000 0.925 34 V CB 0.943 32.451 31.823 -0.525 0.000 0.985 34 V HN 0.765 nan 8.190 nan 0.000 0.466 35 V N 1.178 121.072 119.914 -0.033 0.000 3.001 35 V HA 0.869 4.991 4.120 0.002 0.000 0.314 35 V C -1.018 175.101 176.094 0.042 0.000 1.099 35 V CA -0.582 61.732 62.300 0.023 0.000 0.989 35 V CB 2.369 34.202 31.823 0.017 0.000 1.040 35 V HN 0.818 nan 8.190 nan 0.000 0.434 36 D N 0.128 120.565 120.400 0.062 0.000 2.706 36 D HA 0.307 4.949 4.640 0.002 0.000 0.225 36 D C 0.492 176.824 176.300 0.053 0.000 1.241 36 D CA 0.137 54.175 54.000 0.062 0.000 0.784 36 D CB 2.665 43.527 40.800 0.103 0.000 1.521 36 D HN 0.749 nan 8.370 nan 0.000 0.461 37 V N 0.860 120.794 119.914 0.033 0.000 2.667 37 V HA 0.049 4.170 4.120 0.002 0.000 0.252 37 V C 0.972 177.088 176.094 0.036 0.000 1.065 37 V CA 0.675 62.993 62.300 0.030 0.000 1.083 37 V CB -0.482 31.351 31.823 0.017 0.000 0.692 37 V HN 0.420 nan 8.190 nan 0.000 0.468 38 N N 1.770 120.494 118.700 0.040 0.000 2.402 38 N HA 0.019 4.761 4.740 0.002 0.000 0.259 38 N C 0.987 176.535 175.510 0.063 0.000 1.167 38 N CA 0.461 53.537 53.050 0.044 0.000 0.949 38 N CB 0.878 39.389 38.487 0.040 0.000 1.212 38 N HN 0.625 nan 8.380 nan 0.000 0.493 39 E N 2.087 122.319 120.200 0.052 0.000 2.058 39 E HA -0.209 4.143 4.350 0.002 0.000 0.194 39 E C 1.264 177.897 176.600 0.055 0.000 0.997 39 E CA 1.036 57.470 56.400 0.057 0.000 0.801 39 E CB 0.098 29.824 29.700 0.043 0.000 0.746 39 E HN 0.620 nan 8.360 nan 0.000 0.450 40 S N 0.137 115.859 115.700 0.036 0.000 2.370 40 S HA -0.233 4.239 4.470 0.002 0.000 0.226 40 S C 2.050 176.657 174.600 0.012 0.000 1.033 40 S CA 1.710 59.920 58.200 0.017 0.000 1.011 40 S CB -0.245 62.957 63.200 0.004 0.000 0.852 40 S HN 0.264 nan 8.310 nan 0.000 0.457 41 R N 0.088 120.610 120.500 0.037 0.000 2.075 41 R HA 0.029 4.371 4.340 0.002 0.000 0.232 41 R C 2.169 178.557 176.300 0.147 0.000 1.126 41 R CA 1.503 57.630 56.100 0.044 0.000 0.963 41 R CB -0.300 30.061 30.300 0.101 0.000 0.858 41 R HN 0.392 nan 8.270 nan 0.000 0.435 42 I N 1.944 122.640 120.570 0.209 0.000 2.163 42 I HA -0.286 3.885 4.170 0.002 0.000 0.243 42 I C 1.601 177.814 176.117 0.160 0.000 1.085 42 I CA 1.396 62.854 61.300 0.263 0.000 1.347 42 I CB -1.385 36.738 38.000 0.206 0.000 1.044 42 I HN 0.274 nan 8.210 nan 0.000 0.408 43 N N 1.415 120.166 118.700 0.084 0.000 2.069 43 N HA -0.154 4.587 4.740 0.002 0.000 0.191 43 N C 1.934 177.435 175.510 -0.015 0.000 1.031 43 N CA 1.776 54.850 53.050 0.039 0.000 0.852 43 N CB -0.407 38.093 38.487 0.021 0.000 1.018 43 N HN 0.385 nan 8.380 nan 0.000 0.423 44 A N 0.174 122.952 122.820 -0.071 0.000 1.902 44 A HA -0.129 4.193 4.320 0.002 0.000 0.217 44 A C 2.093 179.515 177.584 -0.269 0.000 1.181 44 A CA 1.158 53.086 52.037 -0.182 0.000 0.623 44 A CB -1.159 17.688 19.000 -0.256 0.000 0.818 44 A HN 0.443 nan 8.150 nan 0.000 0.443 45 W N 0.211 121.332 121.300 -0.297 0.000 2.392 45 W HA -0.071 4.591 4.660 0.002 0.000 0.279 45 W C 1.497 177.684 176.519 -0.552 0.000 1.225 45 W CA 0.859 57.818 57.345 -0.642 0.000 1.233 45 W CB -0.081 28.631 29.460 -1.246 0.000 1.122 45 W HN 0.283 nan 8.180 nan 0.000 0.561 46 N N 0.076 118.738 118.700 -0.064 0.000 2.370 46 N HA -0.006 4.735 4.740 0.002 0.000 0.198 46 N C 0.377 175.882 175.510 -0.008 0.000 1.156 46 N CA 0.677 53.733 53.050 0.010 0.000 0.839 46 N CB 0.003 38.542 38.487 0.087 0.000 0.989 46 N HN 0.049 nan 8.380 nan 0.000 0.468 47 S N -0.288 115.380 115.700 -0.053 0.000 2.766 47 S HA 0.573 5.044 4.470 0.002 0.000 0.307 47 S C -2.035 172.532 174.600 -0.055 0.000 1.121 47 S CA -1.044 57.126 58.200 -0.049 0.000 0.980 47 S CB 2.035 65.195 63.200 -0.065 0.000 1.159 47 S HN -0.215 nan 8.310 nan 0.000 0.546 48 P HA 0.216 nan 4.420 nan 0.000 0.240 48 P C -0.264 177.003 177.300 -0.054 0.000 1.190 48 P CA 0.530 63.607 63.100 -0.039 0.000 0.781 48 P CB -0.029 31.655 31.700 -0.026 0.000 0.931 49 T N 1.480 115.988 114.554 -0.078 0.000 2.947 49 T HA 0.348 4.699 4.350 0.002 0.000 0.337 49 T C 0.184 174.784 174.700 -0.168 0.000 1.139 49 T CA -0.499 61.544 62.100 -0.094 0.000 0.992 49 T CB 0.113 68.933 68.868 -0.080 0.000 1.043 49 T HN -0.115 nan 8.240 nan 0.000 0.498 50 L N 5.032 126.134 121.223 -0.202 0.000 2.461 50 L HA 0.205 4.546 4.340 0.002 0.000 0.272 50 L C -0.705 175.907 176.870 -0.429 0.000 1.197 50 L CA -1.573 53.025 54.840 -0.404 0.000 0.836 50 L CB 0.570 42.393 42.059 -0.393 0.000 1.105 50 L HN 0.357 nan 8.230 nan 0.000 0.477 51 P HA 0.043 nan 4.420 nan 0.000 0.236 51 P C 0.025 177.138 177.300 -0.312 0.000 1.177 51 P CA 0.866 63.690 63.100 -0.461 0.000 0.773 51 P CB 0.504 31.868 31.700 -0.561 0.000 0.878 52 I N 0.179 120.522 120.570 -0.379 0.000 2.406 52 I HA 0.202 4.374 4.170 0.002 0.000 0.290 52 I C -0.466 175.625 176.117 -0.044 0.000 0.999 52 I CA -1.801 59.431 61.300 -0.113 0.000 1.124 52 I CB 0.995 38.967 38.000 -0.046 0.000 1.289 52 I HN -0.131 nan 8.210 nan 0.000 0.441 53 Y N 6.392 126.678 120.300 -0.023 0.000 2.383 53 Y HA 0.422 4.974 4.550 0.002 0.000 0.344 53 Y C -0.224 175.709 175.900 0.055 0.000 0.986 53 Y CA 0.046 58.144 58.100 -0.004 0.000 1.175 53 Y CB 0.571 39.032 38.460 0.003 0.000 1.152 53 Y HN 0.470 nan 8.280 nan 0.000 0.511 54 E N 7.748 127.474 120.200 -0.791 0.000 2.290 54 E HA 0.286 4.637 4.350 0.002 0.000 0.274 54 E C -2.840 173.299 176.600 -0.768 0.000 0.889 54 E CA -2.237 53.765 56.400 -0.664 0.000 0.760 54 E CB 1.997 31.542 29.700 -0.259 0.000 1.206 54 E HN 0.457 nan 8.360 nan 0.000 0.419 55 P HA 0.031 nan 4.420 nan 0.000 0.262 55 P C 0.852 178.049 177.300 -0.171 0.000 1.182 55 P CA 1.024 63.963 63.100 -0.267 0.000 0.761 55 P CB 0.415 32.059 31.700 -0.093 0.000 0.795 56 G N 2.106 110.839 108.800 -0.112 0.000 2.234 56 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 56 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 56 G C 0.703 175.537 174.900 -0.111 0.000 0.987 56 G CA 0.365 45.409 45.100 -0.093 0.000 0.625 56 G HN 0.563 nan 8.290 nan 0.000 0.532 57 L N 1.142 122.289 121.223 -0.126 0.000 2.056 57 L HA 0.295 4.636 4.340 0.002 0.000 0.207 57 L C 2.565 179.409 176.870 -0.044 0.000 1.078 57 L CA 3.078 57.866 54.840 -0.088 0.000 0.749 57 L CB -0.554 41.453 42.059 -0.086 0.000 0.901 57 L HN 0.338 nan 8.230 nan 0.000 0.433 58 K N -0.373 120.002 120.400 -0.042 0.000 2.044 58 K HA -0.209 4.112 4.320 0.002 0.000 0.210 58 K C 1.862 178.447 176.600 -0.026 0.000 1.049 58 K CA 1.875 58.153 56.287 -0.015 0.000 0.927 58 K CB -0.084 32.417 32.500 0.002 0.000 0.713 58 K HN 0.528 nan 8.250 nan 0.000 0.443 59 E N 0.296 120.467 120.200 -0.049 0.000 2.152 59 E HA -0.109 4.242 4.350 0.002 0.000 0.192 59 E C 2.171 178.703 176.600 -0.113 0.000 0.983 59 E CA 0.750 57.113 56.400 -0.061 0.000 0.818 59 E CB -0.489 29.177 29.700 -0.056 0.000 0.758 59 E HN 0.133 nan 8.360 nan 0.000 0.467 60 V N 1.731 121.542 119.914 -0.171 0.000 2.307 60 V HA -0.201 3.921 4.120 0.002 0.000 0.245 60 V C 2.644 178.662 176.094 -0.127 0.000 1.045 60 V CA 1.404 63.532 62.300 -0.288 0.000 1.024 60 V CB -0.459 31.181 31.823 -0.305 0.000 0.651 60 V HN 0.070 nan 8.190 nan 0.000 0.449 61 V N -0.079 119.818 119.914 -0.030 0.000 2.343 61 V HA -0.272 3.849 4.120 0.002 0.000 0.247 61 V C 2.390 178.505 176.094 0.035 0.000 1.051 61 V CA 2.101 64.436 62.300 0.057 0.000 1.036 61 V CB -0.690 31.222 31.823 0.148 0.000 0.654 61 V HN 0.617 nan 8.190 nan 0.000 0.451 62 E N 0.570 120.777 120.200 0.011 0.000 2.204 62 E HA -0.165 4.187 4.350 0.002 0.000 0.194 62 E C 2.277 178.879 176.600 0.003 0.000 0.989 62 E CA 1.392 57.796 56.400 0.007 0.000 0.824 62 E CB -0.183 29.517 29.700 0.000 0.000 0.756 62 E HN 0.764 nan 8.360 nan 0.000 0.477 63 S N -0.105 115.598 115.700 0.006 0.000 2.481 63 S HA -0.090 4.382 4.470 0.002 0.000 0.231 63 S C 2.016 176.636 174.600 0.033 0.000 0.996 63 S CA 0.835 59.059 58.200 0.039 0.000 0.942 63 S CB -0.212 63.051 63.200 0.106 0.000 0.768 63 S HN 0.498 nan 8.310 nan 0.000 0.520 64 C N -0.957 118.344 119.300 0.003 0.000 4.154 64 C HA 0.498 4.959 4.460 0.002 0.000 0.359 64 C C 0.669 175.573 174.990 -0.144 0.000 1.702 64 C CA -0.968 58.017 59.018 -0.056 0.000 1.900 64 C CB -1.183 26.532 27.740 -0.043 0.000 3.051 64 C HN 0.464 nan 8.230 nan 0.000 0.670 65 R N 1.624 122.065 120.500 -0.099 0.000 2.522 65 R HA 0.425 4.766 4.340 0.002 0.000 0.284 65 R C 1.515 177.681 176.300 -0.222 0.000 1.032 65 R CA 1.782 57.795 56.100 -0.145 0.000 1.049 65 R CB -0.033 30.291 30.300 0.040 0.000 0.956 65 R HN 1.204 nan 8.270 nan 0.000 0.422 66 G N 3.399 111.907 108.800 -0.487 0.000 2.225 66 G HA2 -0.331 3.630 3.960 0.002 0.000 0.254 66 G HA3 -0.331 3.630 3.960 0.002 0.000 0.254 66 G C 0.634 175.366 174.900 -0.280 0.000 0.988 66 G CA 0.648 45.532 45.100 -0.360 0.000 0.625 66 G HN 0.650 nan 8.290 nan 0.000 0.527 67 K N -0.062 120.150 120.400 -0.313 0.000 2.159 67 K HA 0.132 4.453 4.320 0.002 0.000 0.210 67 K C 1.768 178.318 176.600 -0.083 0.000 1.026 67 K CA 0.935 57.153 56.287 -0.115 0.000 0.959 67 K CB -0.140 32.312 32.500 -0.081 0.000 0.890 67 K HN 0.400 nan 8.250 nan 0.000 0.459 68 N N 0.584 119.171 118.700 -0.188 0.000 2.143 68 N HA 0.044 4.785 4.740 0.002 0.000 0.222 68 N C -0.471 174.924 175.510 -0.193 0.000 1.264 68 N CA -0.164 52.853 53.050 -0.055 0.000 0.897 68 N CB 0.413 38.882 38.487 -0.030 0.000 1.092 68 N HN 0.036 nan 8.380 nan 0.000 0.516 69 L N 0.806 121.700 121.223 -0.548 0.000 2.313 69 L HA 0.667 5.008 4.340 0.002 0.000 0.283 69 L C -1.784 174.552 176.870 -0.890 0.000 1.013 69 L CA -0.628 53.897 54.840 -0.524 0.000 0.816 69 L CB 0.787 42.634 42.059 -0.352 0.000 1.236 69 L HN -0.069 nan 8.230 nan 0.000 0.419 70 F N 4.692 124.439 119.950 -0.338 0.000 2.578 70 F HA 0.574 5.103 4.527 0.003 0.000 0.311 70 F C -0.860 174.667 175.800 -0.455 0.000 1.094 70 F CA -0.382 57.478 58.000 -0.234 0.000 0.923 70 F CB 1.869 40.799 39.000 -0.117 0.000 1.230 70 F HN 0.200 nan 8.300 nan 0.000 0.450 71 F N 1.588 121.611 119.950 0.121 0.000 2.467 71 F HA 0.644 5.172 4.527 0.002 0.000 0.336 71 F C 0.115 175.971 175.800 0.093 0.000 1.123 71 F CA -0.614 57.414 58.000 0.048 0.000 0.964 71 F CB 2.057 41.081 39.000 0.041 0.000 1.136 71 F HN 0.384 nan 8.300 nan 0.000 0.447 72 S N 0.460 116.279 115.700 0.199 0.000 2.550 72 S HA 0.397 4.868 4.470 0.002 0.000 0.270 72 S C 0.319 174.979 174.600 0.100 0.000 1.145 72 S CA -0.159 58.122 58.200 0.134 0.000 0.852 72 S CB 1.460 64.709 63.200 0.082 0.000 1.119 72 S HN 0.732 nan 8.310 nan 0.000 0.465 73 T N 0.198 114.801 114.554 0.082 0.000 3.107 73 T HA 0.198 4.549 4.350 0.002 0.000 0.249 73 T C 0.543 175.268 174.700 0.041 0.000 1.096 73 T CA 0.071 62.209 62.100 0.064 0.000 1.012 73 T CB -0.482 68.422 68.868 0.060 0.000 0.977 73 T HN 0.422 nan 8.240 nan 0.000 0.527 74 N N 1.612 120.331 118.700 0.032 0.000 2.895 74 N HA 0.247 4.988 4.740 0.002 0.000 0.277 74 N C 0.788 176.303 175.510 0.008 0.000 1.185 74 N CA -0.481 52.578 53.050 0.015 0.000 1.106 74 N CB -0.636 37.852 38.487 0.002 0.000 1.422 74 N HN 0.444 nan 8.380 nan 0.000 0.521 75 I N 0.508 121.086 120.570 0.015 0.000 2.179 75 I HA -0.248 3.923 4.170 0.002 0.000 0.242 75 I C 1.342 177.461 176.117 0.003 0.000 1.088 75 I CA 0.896 62.204 61.300 0.013 0.000 1.357 75 I CB 0.031 38.044 38.000 0.022 0.000 1.051 75 I HN 0.293 nan 8.210 nan 0.000 0.409 76 D N 0.900 121.302 120.400 0.003 0.000 2.117 76 D HA -0.184 4.457 4.640 0.002 0.000 0.197 76 D C 1.775 178.066 176.300 -0.014 0.000 0.987 76 D CA 1.340 55.338 54.000 -0.004 0.000 0.829 76 D CB -0.388 40.411 40.800 -0.001 0.000 0.961 76 D HN 0.299 nan 8.370 nan 0.000 0.460 77 D N 0.103 120.493 120.400 -0.018 0.000 2.183 77 D HA -0.005 4.636 4.640 0.002 0.000 0.203 77 D C 1.979 178.257 176.300 -0.036 0.000 0.969 77 D CA 0.810 54.793 54.000 -0.029 0.000 0.842 77 D CB -0.132 40.647 40.800 -0.035 0.000 0.957 77 D HN 0.115 nan 8.370 nan 0.000 0.484 78 A N 0.814 123.615 122.820 -0.032 0.000 1.873 78 A HA -0.122 4.199 4.320 0.002 0.000 0.215 78 A C 2.334 179.900 177.584 -0.031 0.000 1.186 78 A CA 0.810 52.825 52.037 -0.036 0.000 0.616 78 A CB -0.659 18.325 19.000 -0.027 0.000 0.823 78 A HN 0.166 nan 8.150 nan 0.000 0.442 79 I N -0.635 119.921 120.570 -0.024 0.000 2.179 79 I HA -0.269 3.903 4.170 0.002 0.000 0.242 79 I C 2.567 178.661 176.117 -0.039 0.000 1.088 79 I CA 1.774 63.056 61.300 -0.029 0.000 1.357 79 I CB -0.270 37.717 38.000 -0.022 0.000 1.051 79 I HN 0.341 nan 8.210 nan 0.000 0.409 80 K N 0.930 121.309 120.400 -0.035 0.000 2.032 80 K HA -0.211 4.110 4.320 0.002 0.000 0.209 80 K C 1.834 178.414 176.600 -0.033 0.000 1.048 80 K CA 1.609 57.874 56.287 -0.036 0.000 0.927 80 K CB 0.008 32.490 32.500 -0.031 0.000 0.712 80 K HN 0.361 nan 8.250 nan 0.000 0.441 81 E N -0.137 120.043 120.200 -0.033 0.000 2.435 81 E HA 0.006 4.357 4.350 0.002 0.000 0.195 81 E C 0.053 176.641 176.600 -0.020 0.000 1.029 81 E CA -0.030 56.352 56.400 -0.030 0.000 0.865 81 E CB 0.391 30.065 29.700 -0.044 0.000 0.833 81 E HN 0.249 nan 8.360 nan 0.000 0.510 82 A N 1.545 124.350 122.820 -0.025 0.000 2.354 82 A HA 0.084 4.406 4.320 0.002 0.000 0.269 82 A C 0.507 178.092 177.584 0.002 0.000 1.109 82 A CA -0.462 51.562 52.037 -0.021 0.000 0.800 82 A CB 0.552 19.529 19.000 -0.039 0.000 1.045 82 A HN -0.077 nan 8.150 nan 0.000 0.489 83 D N 0.335 120.759 120.400 0.040 0.000 2.183 83 D HA 0.027 4.668 4.640 0.002 0.000 0.205 83 D C 0.175 176.496 176.300 0.036 0.000 0.962 83 D CA 1.194 55.273 54.000 0.133 0.000 0.849 83 D CB 0.094 41.044 40.800 0.250 0.000 0.978 83 D HN 0.386 nan 8.370 nan 0.000 0.488 84 L N 0.711 121.907 121.223 -0.045 0.000 2.385 84 L HA 0.374 4.716 4.340 0.002 0.000 0.273 84 L C -1.357 175.394 176.870 -0.199 0.000 0.990 84 L CA -0.653 54.086 54.840 -0.168 0.000 0.821 84 L CB 2.425 44.337 42.059 -0.245 0.000 1.279 84 L HN -0.349 nan 8.230 nan 0.000 0.412 85 V N 5.517 125.311 119.914 -0.201 0.000 2.350 85 V HA 0.390 4.511 4.120 0.002 0.000 0.285 85 V C -0.389 175.634 176.094 -0.119 0.000 1.014 85 V CA -0.361 61.870 62.300 -0.116 0.000 0.831 85 V CB 0.863 32.656 31.823 -0.050 0.000 1.000 85 V HN 0.521 nan 8.190 nan 0.000 0.433 86 F N 4.732 124.681 119.950 -0.002 0.000 2.456 86 F HA 0.424 4.952 4.527 0.002 0.000 0.358 86 F C 0.639 176.442 175.800 0.005 0.000 1.095 86 F CA -0.481 57.522 58.000 0.003 0.000 1.216 86 F CB 0.716 39.712 39.000 -0.007 0.000 1.125 86 F HN 0.288 nan 8.300 nan 0.000 0.549 87 I N 2.901 123.609 120.570 0.230 0.000 2.297 87 I HA 0.131 4.302 4.170 0.002 0.000 0.291 87 I C 0.422 176.604 176.117 0.107 0.000 1.033 87 I CA -0.034 61.347 61.300 0.135 0.000 1.253 87 I CB 1.022 39.079 38.000 0.096 0.000 1.396 87 I HN 0.494 nan 8.210 nan 0.000 0.476 88 S N 6.425 122.166 115.700 0.068 0.000 2.558 88 S HA 0.290 4.761 4.470 0.002 0.000 0.238 88 S C -0.223 174.389 174.600 0.021 0.000 1.183 88 S CA -0.583 57.631 58.200 0.023 0.000 1.185 88 S CB -0.149 63.036 63.200 -0.026 0.000 1.003 88 S HN 0.441 nan 8.310 nan 0.000 0.478 89 V N 1.504 121.437 119.914 0.032 0.000 2.834 89 V HA 0.673 4.795 4.120 0.002 0.000 0.313 89 V C 0.086 176.205 176.094 0.042 0.000 1.060 89 V CA -1.263 61.046 62.300 0.016 0.000 0.989 89 V CB 1.033 32.867 31.823 0.019 0.000 1.041 89 V HN 0.619 nan 8.190 nan 0.000 0.459 90 N N 1.296 120.014 118.700 0.031 0.000 2.482 90 N HA 0.194 4.936 4.740 0.002 0.000 0.260 90 N C -0.015 175.592 175.510 0.163 0.000 1.236 90 N CA 0.274 53.370 53.050 0.076 0.000 0.938 90 N CB 0.888 39.409 38.487 0.058 0.000 1.128 90 N HN 1.045 nan 8.380 nan 0.000 0.448 91 T N -2.412 112.204 114.554 0.103 0.000 3.155 91 T HA 0.372 4.724 4.350 0.002 0.000 0.384 91 T C -2.654 172.070 174.700 0.041 0.000 1.351 91 T CA -1.637 60.512 62.100 0.082 0.000 1.198 91 T CB 0.925 69.815 68.868 0.036 0.000 1.106 91 T HN 0.412 nan 8.240 nan 0.000 0.564 92 P HA 0.249 nan 4.420 nan 0.000 0.276 92 P C -0.033 177.235 177.300 -0.053 0.000 1.244 92 P CA -0.181 62.924 63.100 0.009 0.000 0.801 92 P CB 0.530 32.252 31.700 0.037 0.000 1.006 93 T N 2.151 116.666 114.554 -0.065 0.000 2.928 93 T HA 0.039 4.391 4.350 0.002 0.000 0.305 93 T C 0.592 175.200 174.700 -0.154 0.000 1.035 93 T CA 0.004 62.044 62.100 -0.101 0.000 1.145 93 T CB -0.122 68.700 68.868 -0.076 0.000 0.963 93 T HN 0.247 nan 8.240 nan 0.000 0.545 94 K N 2.236 122.518 120.400 -0.197 0.000 2.484 94 K HA 0.052 4.374 4.320 0.002 0.000 0.280 94 K C 1.500 177.940 176.600 -0.266 0.000 1.013 94 K CA 0.071 56.195 56.287 -0.273 0.000 1.029 94 K CB 0.386 32.741 32.500 -0.241 0.000 0.902 94 K HN 0.774 nan 8.250 nan 0.000 0.481 95 T N -0.640 113.670 114.554 -0.407 0.000 3.040 95 T HA 0.056 4.408 4.350 0.002 0.000 0.250 95 T C -0.008 174.595 174.700 -0.161 0.000 1.058 95 T CA 0.003 61.943 62.100 -0.267 0.000 0.988 95 T CB -0.143 68.584 68.868 -0.235 0.000 0.993 95 T HN 0.559 nan 8.240 nan 0.000 0.519 96 Y N -1.204 119.079 120.300 -0.029 0.000 2.655 96 Y HA 0.743 5.295 4.550 0.003 0.000 0.336 96 Y C 0.617 176.501 175.900 -0.027 0.000 1.154 96 Y CA -1.750 56.337 58.100 -0.021 0.000 1.055 96 Y CB 0.810 39.261 38.460 -0.015 0.000 1.295 96 Y HN 0.360 nan 8.280 nan 0.000 0.465 97 G N 0.853 109.809 108.800 0.259 0.000 2.593 97 G HA2 -0.135 3.826 3.960 0.002 0.000 0.237 97 G HA3 -0.135 3.826 3.960 0.002 0.000 0.237 97 G C -0.772 174.180 174.900 0.087 0.000 1.312 97 G CA -0.457 44.742 45.100 0.165 0.000 0.896 97 G HN 0.741 nan 8.290 nan 0.000 0.574 98 M N 1.754 121.398 119.600 0.074 0.000 2.227 98 M HA 0.398 4.880 4.480 0.002 0.000 0.349 98 M C 1.554 177.862 176.300 0.013 0.000 1.443 98 M CA 1.462 56.806 55.300 0.074 0.000 1.110 98 M CB -0.437 32.223 32.600 0.099 0.000 1.773 98 M HN 2.509 nan 8.290 nan 0.000 0.463 99 G N 2.915 111.724 108.800 0.014 0.000 2.136 99 G HA2 -0.252 3.710 3.960 0.002 0.000 0.242 99 G HA3 -0.252 3.710 3.960 0.002 0.000 0.242 99 G C 0.243 175.024 174.900 -0.198 0.000 0.989 99 G CA 0.213 45.194 45.100 -0.200 0.000 0.682 99 G HN 0.741 nan 8.290 nan 0.000 0.522 100 K N 0.338 120.694 120.400 -0.074 0.000 2.511 100 K HA 0.302 4.623 4.320 0.002 0.000 0.277 100 K C 1.688 178.251 176.600 -0.063 0.000 1.025 100 K CA 1.511 57.761 56.287 -0.061 0.000 1.112 100 K CB -0.477 32.026 32.500 0.004 0.000 0.859 100 K HN 1.601 nan 8.250 nan 0.000 0.485 101 G N 3.748 112.499 108.800 -0.082 0.000 2.179 101 G HA2 -0.301 3.661 3.960 0.002 0.000 0.260 101 G HA3 -0.301 3.661 3.960 0.002 0.000 0.260 101 G C 0.663 175.532 174.900 -0.051 0.000 0.977 101 G CA 0.622 45.691 45.100 -0.051 0.000 0.641 101 G HN 0.761 nan 8.290 nan 0.000 0.533 102 R N -0.739 119.696 120.500 -0.108 0.000 3.062 102 R HA 0.500 4.841 4.340 0.002 0.000 0.161 102 R C 1.288 177.456 176.300 -0.220 0.000 0.778 102 R CA 0.286 56.329 56.100 -0.095 0.000 1.168 102 R CB -0.033 30.265 30.300 -0.004 0.000 1.618 102 R HN 0.692 nan 8.270 nan 0.000 0.566 103 A N 1.921 124.429 122.820 -0.519 0.000 2.445 103 A HA 0.609 4.931 4.320 0.002 0.000 0.242 103 A C 0.122 177.533 177.584 -0.289 0.000 1.075 103 A CA 0.013 51.658 52.037 -0.653 0.000 0.777 103 A CB 0.302 18.666 19.000 -1.060 0.000 1.013 103 A HN 0.368 nan 8.150 nan 0.000 0.493 104 A N 1.493 124.208 122.820 -0.176 0.000 2.327 104 A HA 0.497 4.819 4.320 0.002 0.000 0.283 104 A C -0.123 177.397 177.584 -0.108 0.000 1.127 104 A CA -0.363 51.613 52.037 -0.102 0.000 0.810 104 A CB 0.267 19.241 19.000 -0.043 0.000 1.066 104 A HN 0.786 nan 8.150 nan 0.000 0.492 105 D N 2.260 122.594 120.400 -0.109 0.000 2.359 105 D HA 0.295 4.936 4.640 0.002 0.000 0.230 105 D C 0.350 176.585 176.300 -0.108 0.000 1.118 105 D CA -0.075 53.847 54.000 -0.130 0.000 0.844 105 D CB 0.716 41.404 40.800 -0.188 0.000 1.059 105 D HN 0.424 nan 8.370 nan 0.000 0.493 106 L N 4.231 125.403 121.223 -0.084 0.000 2.645 106 L HA 0.005 4.347 4.340 0.002 0.000 0.235 106 L C 2.301 179.120 176.870 -0.084 0.000 1.150 106 L CA -0.020 54.785 54.840 -0.058 0.000 0.911 106 L CB -0.124 41.914 42.059 -0.034 0.000 1.077 106 L HN 0.399 nan 8.230 nan 0.000 0.438 107 K N -0.490 119.800 120.400 -0.183 0.000 2.044 107 K HA -0.241 4.081 4.320 0.002 0.000 0.210 107 K C 1.599 178.114 176.600 -0.142 0.000 1.049 107 K CA 1.720 57.872 56.287 -0.224 0.000 0.927 107 K CB -0.574 31.702 32.500 -0.374 0.000 0.713 107 K HN 0.135 nan 8.250 nan 0.000 0.443 108 Y N 1.569 121.871 120.300 0.003 0.000 2.263 108 Y HA -0.024 4.527 4.550 0.002 0.000 0.292 108 Y C 2.414 178.319 175.900 0.008 0.000 1.130 108 Y CA 0.156 58.262 58.100 0.010 0.000 1.179 108 Y CB -0.305 38.162 38.460 0.011 0.000 0.998 108 Y HN -0.021 nan 8.280 nan 0.000 0.532 109 I N 0.344 120.995 120.570 0.134 0.000 2.226 109 I HA -0.284 3.887 4.170 0.002 0.000 0.245 109 I C 2.387 178.524 176.117 0.034 0.000 1.100 109 I CA 1.701 63.041 61.300 0.067 0.000 1.374 109 I CB -1.067 36.947 38.000 0.023 0.000 1.057 109 I HN 0.352 nan 8.210 nan 0.000 0.413 110 E N 1.239 121.448 120.200 0.015 0.000 2.077 110 E HA -0.200 4.151 4.350 0.002 0.000 0.193 110 E C 2.315 178.935 176.600 0.033 0.000 0.989 110 E CA 1.449 57.849 56.400 0.000 0.000 0.800 110 E CB 0.041 29.733 29.700 -0.013 0.000 0.746 110 E HN 0.406 nan 8.360 nan 0.000 0.452 111 A N 0.597 123.453 122.820 0.060 0.000 1.908 111 A HA -0.213 4.108 4.320 0.002 0.000 0.218 111 A C 2.512 180.148 177.584 0.086 0.000 1.181 111 A CA 1.502 53.587 52.037 0.080 0.000 0.627 111 A CB -1.040 18.030 19.000 0.117 0.000 0.818 111 A HN 0.554 nan 8.150 nan 0.000 0.445 112 C N -1.062 118.294 119.300 0.093 0.000 2.413 112 C HA -0.008 4.453 4.460 0.002 0.000 0.276 112 C C 3.336 178.393 174.990 0.111 0.000 1.236 112 C CA 0.904 59.976 59.018 0.091 0.000 1.735 112 C CB -1.410 26.382 27.740 0.088 0.000 2.031 112 C HN 0.709 nan 8.230 nan 0.000 0.474 113 A N 0.459 123.337 122.820 0.097 0.000 1.902 113 A HA -0.193 4.129 4.320 0.002 0.000 0.217 113 A C 2.226 179.956 177.584 0.243 0.000 1.181 113 A CA 1.518 53.651 52.037 0.161 0.000 0.623 113 A CB -0.511 18.447 19.000 -0.069 0.000 0.818 113 A HN 0.685 nan 8.150 nan 0.000 0.443 114 R N -1.204 119.375 120.500 0.132 0.000 2.075 114 R HA -0.100 4.241 4.340 0.002 0.000 0.232 114 R C 2.474 178.830 176.300 0.093 0.000 1.126 114 R CA 1.523 57.691 56.100 0.113 0.000 0.963 114 R CB -0.259 30.083 30.300 0.071 0.000 0.858 114 R HN 0.523 nan 8.270 nan 0.000 0.435 115 R N 1.323 121.873 120.500 0.083 0.000 2.081 115 R HA -0.056 4.285 4.340 0.002 0.000 0.235 115 R C 2.009 178.336 176.300 0.046 0.000 1.131 115 R CA 1.322 57.456 56.100 0.057 0.000 0.960 115 R CB -0.388 29.945 30.300 0.056 0.000 0.856 115 R HN 0.154 nan 8.270 nan 0.000 0.436 116 I N -0.227 120.387 120.570 0.072 0.000 2.163 116 I HA -0.278 3.893 4.170 0.002 0.000 0.243 116 I C 2.300 178.383 176.117 -0.055 0.000 1.085 116 I CA 1.495 62.809 61.300 0.024 0.000 1.347 116 I CB -0.392 37.654 38.000 0.076 0.000 1.044 116 I HN 0.168 nan 8.210 nan 0.000 0.408 117 V N 0.083 119.983 119.914 -0.024 0.000 2.427 117 V HA -0.303 3.819 4.120 0.002 0.000 0.248 117 V C 2.321 178.381 176.094 -0.057 0.000 1.051 117 V CA 1.957 64.193 62.300 -0.107 0.000 1.048 117 V CB -0.255 31.552 31.823 -0.025 0.000 0.666 117 V HN 0.476 nan 8.190 nan 0.000 0.456 118 Q N 0.078 119.871 119.800 -0.011 0.000 2.124 118 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 118 Q C 1.570 177.556 176.000 -0.022 0.000 0.977 118 Q CA 1.979 57.778 55.803 -0.008 0.000 0.850 118 Q CB -0.042 28.702 28.738 0.010 0.000 0.901 118 Q HN 0.677 nan 8.270 nan 0.000 0.429 119 N N -0.345 118.338 118.700 -0.029 0.000 2.235 119 N HA 0.109 4.850 4.740 0.002 0.000 0.209 119 N C -0.899 174.580 175.510 -0.052 0.000 1.122 119 N CA 0.076 53.107 53.050 -0.032 0.000 0.845 119 N CB 1.099 39.573 38.487 -0.021 0.000 1.004 119 N HN -0.056 nan 8.380 nan 0.000 0.499 120 S N 0.302 115.957 115.700 -0.076 0.000 2.536 120 S HA 0.498 4.969 4.470 0.002 0.000 0.298 120 S C -0.454 174.091 174.600 -0.091 0.000 1.083 120 S CA -0.754 57.386 58.200 -0.100 0.000 0.995 120 S CB 2.163 65.262 63.200 -0.167 0.000 1.058 120 S HN 0.141 nan 8.310 nan 0.000 0.488 121 N N 0.188 118.842 118.700 -0.077 0.000 2.416 121 N HA 0.625 5.366 4.740 0.002 0.000 0.276 121 N C 0.278 175.759 175.510 -0.049 0.000 1.261 121 N CA 0.082 53.096 53.050 -0.061 0.000 0.790 121 N CB 2.055 40.520 38.487 -0.037 0.000 1.554 121 N HN 0.870 nan 8.380 nan 0.000 0.481 122 G N 0.621 109.401 108.800 -0.032 0.000 2.547 122 G HA2 -0.317 3.644 3.960 0.002 0.000 0.271 122 G HA3 -0.317 3.644 3.960 0.002 0.000 0.271 122 G C -0.859 174.044 174.900 0.005 0.000 1.209 122 G CA 0.137 45.240 45.100 0.005 0.000 0.959 122 G HN 0.597 nan 8.290 nan 0.000 0.563 123 Y N 2.608 122.847 120.300 -0.102 0.000 2.330 123 Y HA 0.696 5.247 4.550 0.002 0.000 0.336 123 Y C 0.402 176.204 175.900 -0.163 0.000 1.036 123 Y CA -0.255 57.749 58.100 -0.160 0.000 1.125 123 Y CB 0.978 39.311 38.460 -0.213 0.000 1.194 123 Y HN 0.626 nan 8.280 nan 0.000 0.469 124 K N 6.512 126.443 120.400 -0.782 0.000 2.532 124 K HA 0.496 4.817 4.320 0.002 0.000 0.265 124 K C -1.765 174.377 176.600 -0.764 0.000 0.948 124 K CA -0.891 55.021 56.287 -0.625 0.000 0.842 124 K CB 2.549 34.856 32.500 -0.322 0.000 1.392 124 K HN 0.588 nan 8.250 nan 0.000 0.436 125 I N 1.999 122.277 120.570 -0.486 0.000 2.354 125 I HA 0.271 4.443 4.170 0.002 0.000 0.292 125 I C -0.634 175.355 176.117 -0.213 0.000 0.989 125 I CA -1.073 60.028 61.300 -0.331 0.000 1.188 125 I CB 1.706 39.580 38.000 -0.211 0.000 1.342 125 I HN 0.130 nan 8.210 nan 0.000 0.457 126 V N 5.231 125.071 119.914 -0.124 0.000 2.384 126 V HA 0.444 4.566 4.120 0.002 0.000 0.287 126 V C -0.070 176.008 176.094 -0.026 0.000 1.020 126 V CA -0.335 61.944 62.300 -0.035 0.000 0.850 126 V CB 1.675 33.584 31.823 0.144 0.000 0.987 126 V HN 0.731 nan 8.190 nan 0.000 0.436 127 T N 4.196 118.729 114.554 -0.035 0.000 2.840 127 T HA 0.372 4.724 4.350 0.002 0.000 0.287 127 T C -0.385 174.412 174.700 0.162 0.000 0.991 127 T CA -0.614 61.509 62.100 0.037 0.000 0.964 127 T CB 1.209 70.064 68.868 -0.021 0.000 0.954 127 T HN 0.715 nan 8.240 nan 0.000 0.438 128 E N 2.241 122.505 120.200 0.106 0.000 2.324 128 E HA 0.159 4.510 4.350 0.002 0.000 0.271 128 E C 0.831 177.508 176.600 0.127 0.000 1.028 128 E CA -0.240 56.215 56.400 0.091 0.000 0.890 128 E CB 1.181 30.894 29.700 0.022 0.000 1.004 128 E HN 0.579 nan 8.360 nan 0.000 0.431 129 K N 1.783 122.251 120.400 0.112 0.000 2.399 129 K HA 0.139 4.460 4.320 0.002 0.000 0.196 129 K C 0.418 176.995 176.600 -0.038 0.000 1.117 129 K CA 0.101 56.410 56.287 0.036 0.000 0.965 129 K CB 0.718 33.175 32.500 -0.072 0.000 0.983 129 K HN 0.240 nan 8.250 nan 0.000 0.531 130 S N 0.450 116.140 115.700 -0.017 0.000 2.730 130 S HA 0.258 4.730 4.470 0.002 0.000 0.284 130 S C -0.626 173.953 174.600 -0.035 0.000 1.153 130 S CA -0.634 57.551 58.200 -0.026 0.000 0.995 130 S CB 1.648 64.850 63.200 0.003 0.000 1.058 130 S HN 0.192 nan 8.310 nan 0.000 0.552 131 T N 2.290 116.821 114.554 -0.039 0.000 2.834 131 T HA 0.420 4.772 4.350 0.002 0.000 0.298 131 T C -0.044 174.645 174.700 -0.017 0.000 0.966 131 T CA -0.342 61.731 62.100 -0.045 0.000 1.141 131 T CB -0.056 68.787 68.868 -0.043 0.000 0.905 131 T HN 0.490 nan 8.240 nan 0.000 0.535 132 V N 2.115 122.019 119.914 -0.017 0.000 3.001 132 V HA 0.824 4.946 4.120 0.002 0.000 0.314 132 V C -2.628 173.469 176.094 0.005 0.000 1.099 132 V CA -2.840 59.458 62.300 -0.003 0.000 0.989 132 V CB 1.736 33.554 31.823 -0.007 0.000 1.040 132 V HN 0.576 nan 8.190 nan 0.000 0.434 133 P HA 0.265 nan 4.420 nan 0.000 0.274 133 P C -0.164 177.165 177.300 0.048 0.000 1.237 133 P CA -0.147 62.976 63.100 0.039 0.000 0.793 133 P CB 1.119 32.850 31.700 0.052 0.000 0.977 134 V N 3.616 123.574 119.914 0.073 0.000 2.763 134 V HA -0.023 4.099 4.120 0.002 0.000 0.306 134 V C 1.520 177.689 176.094 0.125 0.000 1.059 134 V CA 0.608 62.974 62.300 0.110 0.000 1.138 134 V CB -0.732 31.173 31.823 0.137 0.000 0.940 134 V HN 0.726 nan 8.190 nan 0.000 0.489 135 R N 1.094 121.679 120.500 0.141 0.000 3.296 135 R HA -0.202 4.139 4.340 0.002 0.000 0.488 135 R C 1.466 177.779 176.300 0.023 0.000 0.695 135 R CA 0.869 57.044 56.100 0.124 0.000 1.396 135 R CB -2.191 28.195 30.300 0.143 0.000 2.084 135 R HN 0.861 nan 8.270 nan 0.000 0.427 136 A N 1.034 123.852 122.820 -0.004 0.000 1.892 136 A HA -0.037 4.285 4.320 0.002 0.000 0.218 136 A C 2.363 179.891 177.584 -0.093 0.000 1.188 136 A CA 2.216 54.230 52.037 -0.039 0.000 0.631 136 A CB -0.647 18.334 19.000 -0.031 0.000 0.822 136 A HN 0.557 nan 8.150 nan 0.000 0.447 137 A N -0.571 122.170 122.820 -0.132 0.000 1.933 137 A HA -0.200 4.122 4.320 0.002 0.000 0.218 137 A C 2.029 179.491 177.584 -0.203 0.000 1.175 137 A CA 1.846 53.768 52.037 -0.191 0.000 0.628 137 A CB -0.565 18.286 19.000 -0.249 0.000 0.814 137 A HN 0.698 nan 8.150 nan 0.000 0.444 138 E N -0.058 120.041 120.200 -0.168 0.000 2.118 138 E HA -0.156 4.195 4.350 0.002 0.000 0.195 138 E C 2.060 178.604 176.600 -0.093 0.000 0.992 138 E CA 1.358 57.697 56.400 -0.102 0.000 0.804 138 E CB -0.074 29.637 29.700 0.019 0.000 0.741 138 E HN 0.580 nan 8.360 nan 0.000 0.458 139 S N 0.425 116.070 115.700 -0.092 0.000 2.355 139 S HA -0.111 4.361 4.470 0.002 0.000 0.222 139 S C 1.946 176.433 174.600 -0.189 0.000 1.031 139 S CA 0.999 59.140 58.200 -0.098 0.000 0.993 139 S CB -0.187 62.972 63.200 -0.068 0.000 0.859 139 S HN 0.286 nan 8.310 nan 0.000 0.453 140 I N 1.259 121.667 120.570 -0.270 0.000 2.163 140 I HA -0.227 3.945 4.170 0.002 0.000 0.243 140 I C 2.685 178.381 176.117 -0.702 0.000 1.085 140 I CA 1.342 62.331 61.300 -0.519 0.000 1.347 140 I CB -0.279 37.423 38.000 -0.497 0.000 1.044 140 I HN 0.167 nan 8.210 nan 0.000 0.408 141 R N 1.270 121.523 120.500 -0.412 0.000 2.105 141 R HA -0.163 4.178 4.340 0.002 0.000 0.239 141 R C 2.284 178.511 176.300 -0.122 0.000 1.135 141 R CA 1.597 57.559 56.100 -0.230 0.000 0.967 141 R CB -0.309 29.915 30.300 -0.126 0.000 0.861 141 R HN 0.215 nan 8.270 nan 0.000 0.442 142 R N -0.459 119.970 120.500 -0.118 0.000 2.075 142 R HA 0.005 4.346 4.340 0.002 0.000 0.232 142 R C 2.273 178.557 176.300 -0.027 0.000 1.126 142 R CA 1.748 57.819 56.100 -0.047 0.000 0.963 142 R CB -0.316 29.964 30.300 -0.034 0.000 0.858 142 R HN 0.258 nan 8.270 nan 0.000 0.435 143 I N -0.027 120.494 120.570 -0.083 0.000 2.179 143 I HA -0.283 3.888 4.170 0.002 0.000 0.242 143 I C 1.701 177.905 176.117 0.146 0.000 1.088 143 I CA 1.137 62.430 61.300 -0.010 0.000 1.357 143 I CB -0.235 37.727 38.000 -0.064 0.000 1.051 143 I HN 0.055 nan 8.210 nan 0.000 0.409 144 F N 1.106 121.043 119.950 -0.021 0.000 2.102 144 F HA -0.227 4.301 4.527 0.002 0.000 0.298 144 F C 2.378 178.165 175.800 -0.022 0.000 1.105 144 F CA 1.155 59.139 58.000 -0.028 0.000 1.239 144 F CB -1.309 37.665 39.000 -0.043 0.000 0.991 144 F HN 0.140 nan 8.300 nan 0.000 0.474 145 D N -0.155 120.351 120.400 0.176 0.000 2.218 145 D HA -0.082 4.559 4.640 0.002 0.000 0.204 145 D C 2.221 178.561 176.300 0.066 0.000 0.976 145 D CA 1.270 55.325 54.000 0.093 0.000 0.853 145 D CB -0.358 40.478 40.800 0.060 0.000 0.939 145 D HN 0.232 nan 8.370 nan 0.000 0.481 146 A N 0.014 122.873 122.820 0.066 0.000 2.169 146 A HA 0.007 4.328 4.320 0.002 0.000 0.212 146 A C 1.035 178.648 177.584 0.048 0.000 1.153 146 A CA 0.348 52.413 52.037 0.047 0.000 0.756 146 A CB 0.153 19.176 19.000 0.038 0.000 0.813 146 A HN 0.060 nan 8.150 nan 0.000 0.471 147 N N 0.356 119.095 118.700 0.065 0.000 2.644 147 N HA 0.089 4.831 4.740 0.002 0.000 0.313 147 N C -0.710 174.817 175.510 0.029 0.000 1.863 147 N CA 0.064 53.144 53.050 0.050 0.000 0.918 147 N CB 0.885 39.413 38.487 0.069 0.000 1.320 147 N HN 0.170 nan 8.380 nan 0.000 0.490 148 T N 0.529 115.095 114.554 0.020 0.000 2.904 148 T HA 0.345 4.696 4.350 0.002 0.000 0.290 148 T C -0.134 174.559 174.700 -0.011 0.000 1.018 148 T CA 0.180 62.280 62.100 0.000 0.000 1.075 148 T CB 1.005 69.878 68.868 0.008 0.000 0.986 148 T HN 0.139 nan 8.240 nan 0.000 0.523 149 K N 3.210 123.594 120.400 -0.026 0.000 2.435 149 K HA 0.489 4.811 4.320 0.002 0.000 0.251 149 K C -2.735 173.851 176.600 -0.023 0.000 0.954 149 K CA -2.114 54.158 56.287 -0.025 0.000 0.820 149 K CB 1.615 34.094 32.500 -0.035 0.000 1.292 149 K HN 0.332 nan 8.250 nan 0.000 0.436 150 P HA -0.007 nan 4.420 nan 0.000 0.262 150 P C -0.488 176.801 177.300 -0.017 0.000 1.182 150 P CA 0.406 63.498 63.100 -0.014 0.000 0.761 150 P CB 0.266 31.960 31.700 -0.010 0.000 0.795 151 N N -0.884 117.807 118.700 -0.014 0.000 2.900 151 N HA -0.194 4.548 4.740 0.002 0.000 0.240 151 N C -0.169 175.329 175.510 -0.020 0.000 0.953 151 N CA 0.615 53.658 53.050 -0.012 0.000 0.950 151 N CB -1.266 37.216 38.487 -0.009 0.000 1.102 151 N HN 0.307 nan 8.380 nan 0.000 0.593 152 L N 2.132 123.332 121.223 -0.039 0.000 2.325 152 L HA 0.393 4.735 4.340 0.002 0.000 0.284 152 L C 0.143 176.965 176.870 -0.081 0.000 1.089 152 L CA -0.060 54.735 54.840 -0.075 0.000 0.836 152 L CB 0.464 42.462 42.059 -0.101 0.000 1.184 152 L HN 0.081 nan 8.230 nan 0.000 0.444 153 N N 5.685 124.333 118.700 -0.086 0.000 2.623 153 N HA 0.344 5.086 4.740 0.002 0.000 0.256 153 N C -1.667 173.711 175.510 -0.220 0.000 1.045 153 N CA -0.322 52.684 53.050 -0.072 0.000 0.863 153 N CB 0.452 38.977 38.487 0.064 0.000 1.182 153 N HN 0.600 nan 8.380 nan 0.000 0.523 154 L N 1.991 123.062 121.223 -0.254 0.000 2.295 154 L HA 0.486 4.828 4.340 0.002 0.000 0.285 154 L C 0.087 176.851 176.870 -0.177 0.000 1.035 154 L CA -0.777 53.859 54.840 -0.341 0.000 0.806 154 L CB 1.476 43.185 42.059 -0.583 0.000 1.214 154 L HN 0.256 nan 8.230 nan 0.000 0.426 155 Q N 2.910 122.571 119.800 -0.231 0.000 2.312 155 Q HA 0.504 4.846 4.340 0.002 0.000 0.263 155 Q C -0.874 175.096 176.000 -0.049 0.000 0.995 155 Q CA -0.629 55.103 55.803 -0.118 0.000 0.853 155 Q CB 3.010 31.646 28.738 -0.170 0.000 1.300 155 Q HN 0.319 nan 8.270 nan 0.000 0.448 156 V N 4.193 124.100 119.914 -0.012 0.000 2.398 156 V HA 0.516 4.638 4.120 0.002 0.000 0.286 156 V C 0.022 176.081 176.094 -0.058 0.000 1.026 156 V CA -0.475 61.814 62.300 -0.019 0.000 0.868 156 V CB 1.335 33.129 31.823 -0.049 0.000 0.982 156 V HN 0.569 nan 8.190 nan 0.000 0.443 157 L N 2.963 124.159 121.223 -0.045 0.000 2.301 157 L HA 0.703 5.045 4.340 0.002 0.000 0.264 157 L C -0.047 176.809 176.870 -0.022 0.000 1.016 157 L CA -0.560 54.259 54.840 -0.035 0.000 0.821 157 L CB 2.354 44.410 42.059 -0.005 0.000 1.346 157 L HN 0.627 nan 8.230 nan 0.000 0.429 158 S N 0.905 116.596 115.700 -0.016 0.000 2.454 158 S HA 0.385 4.857 4.470 0.002 0.000 0.306 158 S C -0.722 173.908 174.600 0.050 0.000 1.100 158 S CA -0.586 57.616 58.200 0.004 0.000 1.087 158 S CB 0.765 63.945 63.200 -0.034 0.000 1.019 158 S HN 0.734 nan 8.310 nan 0.000 0.480 159 N N 4.881 123.632 118.700 0.085 0.000 2.726 159 N HA 0.319 5.061 4.740 0.002 0.000 0.253 159 N C -3.042 172.491 175.510 0.038 0.000 1.530 159 N CA -1.524 51.594 53.050 0.113 0.000 0.772 159 N CB 1.037 39.687 38.487 0.272 0.000 1.220 159 N HN 0.345 nan 8.380 nan 0.000 0.508 160 P HA 0.079 nan 4.420 nan 0.000 0.269 160 P C -0.720 176.359 177.300 -0.367 0.000 1.215 160 P CA 0.054 63.016 63.100 -0.230 0.000 0.780 160 P CB 0.750 32.249 31.700 -0.334 0.000 0.898 161 Q N 0.719 120.269 119.800 -0.416 0.000 2.226 161 Q HA 0.556 4.897 4.340 0.002 0.000 0.256 161 Q C -0.980 174.655 176.000 -0.608 0.000 0.962 161 Q CA -0.038 55.564 55.803 -0.336 0.000 0.887 161 Q CB 0.660 29.326 28.738 -0.119 0.000 1.282 161 Q HN 0.318 nan 8.270 nan 0.000 0.449 162 F N 1.675 121.649 119.950 0.040 0.000 2.597 162 F HA 0.357 4.886 4.527 0.003 0.000 0.336 162 F C -0.772 175.070 175.800 0.071 0.000 1.432 162 F CA -0.293 57.734 58.000 0.045 0.000 1.120 162 F CB 0.300 39.309 39.000 0.015 0.000 1.253 162 F HN 0.137 nan 8.300 nan 0.000 0.546 163 L N 1.581 122.917 121.223 0.188 0.000 2.307 163 L HA 0.818 5.160 4.340 0.002 0.000 0.282 163 L C 0.317 177.330 176.870 0.237 0.000 1.051 163 L CA -0.942 54.022 54.840 0.207 0.000 0.804 163 L CB 1.429 43.605 42.059 0.195 0.000 1.197 163 L HN 0.309 nan 8.230 nan 0.000 0.431 164 A N 2.330 125.279 122.820 0.216 0.000 2.324 164 A HA 0.373 4.695 4.320 0.002 0.000 0.330 164 A C -0.129 177.588 177.584 0.222 0.000 1.165 164 A CA -0.583 51.568 52.037 0.191 0.000 0.813 164 A CB 0.969 20.068 19.000 0.166 0.000 1.197 164 A HN 0.693 nan 8.150 nan 0.000 0.484 165 E N 0.480 120.787 120.200 0.178 0.000 2.480 165 E HA 0.249 4.600 4.350 0.002 0.000 0.258 165 E C 1.315 177.990 176.600 0.125 0.000 0.984 165 E CA 1.780 58.283 56.400 0.171 0.000 0.930 165 E CB 0.464 30.247 29.700 0.139 0.000 0.936 165 E HN 1.440 nan 8.360 nan 0.000 0.466 166 G N 3.312 112.195 108.800 0.138 0.000 2.241 166 G HA2 -0.309 3.653 3.960 0.002 0.000 0.244 166 G HA3 -0.309 3.653 3.960 0.002 0.000 0.244 166 G C 0.735 175.663 174.900 0.046 0.000 0.998 166 G CA 0.716 45.856 45.100 0.067 0.000 0.621 166 G HN 0.647 nan 8.290 nan 0.000 0.519 167 T N -2.524 112.075 114.554 0.075 0.000 3.288 167 T HA 0.707 5.059 4.350 0.002 0.000 0.293 167 T C 1.953 176.688 174.700 0.059 0.000 1.008 167 T CA 1.221 63.355 62.100 0.057 0.000 0.929 167 T CB 0.754 69.664 68.868 0.070 0.000 1.152 167 T HN 1.362 nan 8.240 nan 0.000 0.517 168 A N 2.326 125.179 122.820 0.055 0.000 1.917 168 A HA 0.019 4.341 4.320 0.002 0.000 0.219 168 A C 2.161 179.741 177.584 -0.006 0.000 1.182 168 A CA 1.324 53.372 52.037 0.019 0.000 0.633 168 A CB -0.626 18.314 19.000 -0.100 0.000 0.819 168 A HN 0.507 nan 8.150 nan 0.000 0.448 169 I N -0.162 120.389 120.570 -0.032 0.000 2.202 169 I HA -0.192 3.979 4.170 0.002 0.000 0.242 169 I C 2.254 178.378 176.117 0.011 0.000 1.091 169 I CA 1.589 62.868 61.300 -0.035 0.000 1.368 169 I CB -1.281 36.676 38.000 -0.071 0.000 1.058 169 I HN 0.374 nan 8.210 nan 0.000 0.410 170 K N 0.558 120.973 120.400 0.025 0.000 2.097 170 K HA -0.182 4.139 4.320 0.002 0.000 0.206 170 K C 1.600 178.250 176.600 0.083 0.000 1.049 170 K CA 1.378 57.696 56.287 0.052 0.000 0.933 170 K CB -0.140 32.387 32.500 0.045 0.000 0.717 170 K HN 0.298 nan 8.250 nan 0.000 0.442 171 D N 0.792 121.244 120.400 0.086 0.000 2.264 171 D HA -0.096 4.545 4.640 0.002 0.000 0.208 171 D C 1.798 178.190 176.300 0.153 0.000 0.966 171 D CA 0.944 55.012 54.000 0.114 0.000 0.864 171 D CB 0.090 40.964 40.800 0.123 0.000 0.933 171 D HN 0.174 nan 8.370 nan 0.000 0.499 172 L N 0.070 121.384 121.223 0.152 0.000 2.253 172 L HA 0.034 4.375 4.340 0.002 0.000 0.205 172 L C 2.287 179.386 176.870 0.382 0.000 1.078 172 L CA 0.610 55.594 54.840 0.240 0.000 0.805 172 L CB 0.110 42.254 42.059 0.143 0.000 0.963 172 L HN -0.169 nan 8.230 nan 0.000 0.459 173 K N -0.173 120.374 120.400 0.245 0.000 2.116 173 K HA 0.044 4.366 4.320 0.002 0.000 0.203 173 K C 0.373 177.190 176.600 0.362 0.000 1.052 173 K CA 0.690 57.151 56.287 0.291 0.000 0.952 173 K CB 0.202 32.770 32.500 0.113 0.000 0.729 173 K HN 0.195 nan 8.250 nan 0.000 0.446 174 N N 1.523 120.357 118.700 0.224 0.000 2.723 174 N HA 0.181 4.923 4.740 0.002 0.000 0.290 174 N C -2.778 172.796 175.510 0.106 0.000 1.882 174 N CA -0.833 52.310 53.050 0.154 0.000 0.851 174 N CB 1.547 40.098 38.487 0.107 0.000 1.234 174 N HN 0.095 nan 8.380 nan 0.000 0.491 175 P HA 0.210 nan 4.420 nan 0.000 0.275 175 P C 0.322 177.612 177.300 -0.017 0.000 1.228 175 P CA -0.093 63.039 63.100 0.054 0.000 0.786 175 P CB 1.677 33.415 31.700 0.064 0.000 0.927 176 D N 1.004 121.370 120.400 -0.057 0.000 2.117 176 D HA -0.099 4.543 4.640 0.002 0.000 0.197 176 D C 1.056 177.272 176.300 -0.141 0.000 0.987 176 D CA 1.719 55.658 54.000 -0.101 0.000 0.829 176 D CB 0.163 40.880 40.800 -0.137 0.000 0.961 176 D HN 0.467 nan 8.370 nan 0.000 0.460 177 R N -0.865 119.522 120.500 -0.188 0.000 2.716 177 R HA 0.464 4.806 4.340 0.002 0.000 0.271 177 R C -1.725 174.467 176.300 -0.181 0.000 1.028 177 R CA -0.778 55.205 56.100 -0.195 0.000 0.883 177 R CB 0.690 30.855 30.300 -0.225 0.000 1.250 177 R HN -0.173 nan 8.270 nan 0.000 0.465 178 V N 1.886 121.680 119.914 -0.200 0.000 2.513 178 V HA 0.517 4.639 4.120 0.002 0.000 0.299 178 V C -0.709 175.283 176.094 -0.170 0.000 1.035 178 V CA -0.921 61.225 62.300 -0.256 0.000 0.889 178 V CB 1.536 33.015 31.823 -0.573 0.000 0.988 178 V HN 0.634 nan 8.190 nan 0.000 0.440 179 L N 6.862 128.055 121.223 -0.050 0.000 2.349 179 L HA 0.701 5.043 4.340 0.002 0.000 0.278 179 L C -0.862 176.013 176.870 0.007 0.000 0.996 179 L CA 0.112 54.964 54.840 0.020 0.000 0.825 179 L CB 1.319 43.489 42.059 0.185 0.000 1.243 179 L HN 0.556 nan 8.230 nan 0.000 0.412 180 I N 4.633 125.200 120.570 -0.004 0.000 2.478 180 I HA 0.596 4.767 4.170 0.002 0.000 0.287 180 I C 0.226 176.353 176.117 0.017 0.000 1.042 180 I CA -0.571 60.740 61.300 0.020 0.000 1.067 180 I CB 2.078 40.094 38.000 0.027 0.000 1.233 180 I HN 0.736 nan 8.210 nan 0.000 0.431 181 G N 3.412 112.221 108.800 0.014 0.000 2.416 181 G HA2 0.807 4.768 3.960 0.002 0.000 0.329 181 G HA3 0.807 4.768 3.960 0.002 0.000 0.329 181 G C -0.611 174.272 174.900 -0.027 0.000 1.173 181 G CA -0.701 44.395 45.100 -0.006 0.000 0.929 181 G HN 0.837 nan 8.290 nan 0.000 0.475 182 G N 0.478 109.258 108.800 -0.032 0.000 2.660 182 G HA2 0.502 4.463 3.960 0.002 0.000 0.290 182 G HA3 0.502 4.463 3.960 0.002 0.000 0.290 182 G C -1.411 173.462 174.900 -0.046 0.000 1.432 182 G CA -0.794 44.276 45.100 -0.049 0.000 0.807 182 G HN 0.477 nan 8.290 nan 0.000 0.485 183 D N 0.072 120.438 120.400 -0.056 0.000 2.400 183 D HA 0.403 5.045 4.640 0.002 0.000 0.238 183 D C 1.438 177.746 176.300 0.013 0.000 1.157 183 D CA 0.683 54.667 54.000 -0.027 0.000 0.889 183 D CB 0.935 41.719 40.800 -0.027 0.000 1.199 183 D HN 0.688 nan 8.370 nan 0.000 0.436 184 E N 0.225 120.449 120.200 0.040 0.000 2.485 184 E HA 0.061 4.413 4.350 0.002 0.000 0.194 184 E C 0.898 177.518 176.600 0.033 0.000 1.098 184 E CA 0.140 56.565 56.400 0.042 0.000 0.878 184 E CB -0.843 28.892 29.700 0.058 0.000 0.939 184 E HN 0.500 nan 8.360 nan 0.000 0.503 185 T N -3.451 111.120 114.554 0.027 0.000 2.874 185 T HA 0.368 4.720 4.350 0.002 0.000 0.281 185 T C -1.680 173.032 174.700 0.020 0.000 0.994 185 T CA -1.111 61.003 62.100 0.024 0.000 1.015 185 T CB 1.628 70.510 68.868 0.022 0.000 1.028 185 T HN -0.111 nan 8.240 nan 0.000 0.523 186 P HA -0.060 nan 4.420 nan 0.000 0.215 186 P C 1.631 178.940 177.300 0.015 0.000 1.153 186 P CA 0.868 63.976 63.100 0.014 0.000 0.853 186 P CB 0.094 31.799 31.700 0.008 0.000 0.788 187 E N -0.586 119.625 120.200 0.017 0.000 2.072 187 E HA -0.091 4.260 4.350 0.002 0.000 0.191 187 E C 2.275 178.896 176.600 0.035 0.000 0.985 187 E CA 1.495 57.913 56.400 0.029 0.000 0.801 187 E CB -1.069 28.654 29.700 0.038 0.000 0.750 187 E HN 0.227 nan 8.360 nan 0.000 0.452 188 G N 1.381 110.194 108.800 0.022 0.000 2.446 188 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 188 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 188 G C 1.542 176.455 174.900 0.022 0.000 1.168 188 G CA 0.540 45.648 45.100 0.013 0.000 0.771 188 G HN 0.166 nan 8.290 nan 0.000 0.551 189 Q N -0.088 119.727 119.800 0.024 0.000 2.167 189 Q HA 0.031 4.373 4.340 0.002 0.000 0.202 189 Q C 2.621 178.645 176.000 0.040 0.000 0.970 189 Q CA 0.816 56.636 55.803 0.028 0.000 0.855 189 Q CB -0.253 28.499 28.738 0.024 0.000 0.911 189 Q HN 0.440 nan 8.270 nan 0.000 0.438 190 R N 0.269 120.793 120.500 0.041 0.000 2.081 190 R HA -0.065 4.276 4.340 0.002 0.000 0.235 190 R C 2.185 178.540 176.300 0.091 0.000 1.131 190 R CA 1.320 57.453 56.100 0.055 0.000 0.960 190 R CB -0.282 30.034 30.300 0.026 0.000 0.856 190 R HN 0.258 nan 8.270 nan 0.000 0.436 191 A N -0.123 122.748 122.820 0.085 0.000 1.902 191 A HA -0.117 4.205 4.320 0.002 0.000 0.217 191 A C 2.243 179.877 177.584 0.083 0.000 1.181 191 A CA 1.525 53.615 52.037 0.089 0.000 0.623 191 A CB -0.611 18.407 19.000 0.030 0.000 0.818 191 A HN 0.167 nan 8.150 nan 0.000 0.443 192 V N 0.823 120.773 119.914 0.061 0.000 2.287 192 V HA -0.323 3.798 4.120 0.002 0.000 0.248 192 V C 2.855 178.998 176.094 0.080 0.000 1.053 192 V CA 2.322 64.658 62.300 0.061 0.000 1.027 192 V CB -0.812 31.035 31.823 0.040 0.000 0.646 192 V HN 0.804 nan 8.190 nan 0.000 0.447 193 Q N 0.846 120.693 119.800 0.078 0.000 2.077 193 Q HA -0.281 4.061 4.340 0.002 0.000 0.206 193 Q C 2.222 178.288 176.000 0.111 0.000 0.989 193 Q CA 2.816 58.667 55.803 0.081 0.000 0.853 193 Q CB -0.480 28.303 28.738 0.074 0.000 0.907 193 Q HN 0.567 nan 8.270 nan 0.000 0.418 194 A N 1.082 123.993 122.820 0.151 0.000 1.908 194 A HA -0.182 4.140 4.320 0.002 0.000 0.218 194 A C 2.133 179.814 177.584 0.161 0.000 1.181 194 A CA 1.642 53.799 52.037 0.200 0.000 0.627 194 A CB -0.751 18.471 19.000 0.370 0.000 0.818 194 A HN 0.458 nan 8.150 nan 0.000 0.445 195 L N -0.520 120.793 121.223 0.150 0.000 2.109 195 L HA -0.081 4.261 4.340 0.002 0.000 0.207 195 L C 2.446 179.456 176.870 0.233 0.000 1.086 195 L CA 1.778 56.718 54.840 0.168 0.000 0.760 195 L CB -0.856 41.305 42.059 0.169 0.000 0.910 195 L HN 0.467 nan 8.230 nan 0.000 0.437 196 C N -0.232 119.178 119.300 0.183 0.000 2.398 196 C HA -0.205 4.256 4.460 0.002 0.000 0.276 196 C C 2.998 178.076 174.990 0.146 0.000 1.222 196 C CA 0.830 59.944 59.018 0.159 0.000 1.746 196 C CB -1.662 26.125 27.740 0.078 0.000 2.039 196 C HN 0.708 nan 8.230 nan 0.000 0.470 197 A N 0.089 122.982 122.820 0.122 0.000 1.978 197 A HA -0.106 4.216 4.320 0.002 0.000 0.220 197 A C 2.245 179.960 177.584 0.218 0.000 1.170 197 A CA 2.178 54.282 52.037 0.112 0.000 0.636 197 A CB -0.619 18.434 19.000 0.089 0.000 0.810 197 A HN 0.412 nan 8.150 nan 0.000 0.448 198 V N -1.666 118.366 119.914 0.195 0.000 2.270 198 V HA -0.286 3.836 4.120 0.002 0.000 0.245 198 V C 2.311 178.509 176.094 0.174 0.000 1.043 198 V CA 2.025 64.428 62.300 0.172 0.000 1.014 198 V CB -1.121 30.698 31.823 -0.007 0.000 0.645 198 V HN 0.679 nan 8.190 nan 0.000 0.447 199 Y N 0.520 120.831 120.300 0.019 0.000 2.333 199 Y HA -0.171 4.381 4.550 0.002 0.000 0.290 199 Y C 2.522 178.191 175.900 -0.385 0.000 1.144 199 Y CA 1.421 59.270 58.100 -0.417 0.000 1.228 199 Y CB -0.242 37.989 38.460 -0.383 0.000 0.985 199 Y HN 0.334 nan 8.280 nan 0.000 0.542 200 E N -0.913 119.303 120.200 0.027 0.000 2.409 200 E HA -0.195 4.156 4.350 0.002 0.000 0.198 200 E C 1.219 177.826 176.600 0.013 0.000 1.024 200 E CA 0.630 57.015 56.400 -0.025 0.000 0.861 200 E CB -0.170 29.512 29.700 -0.031 0.000 0.788 200 E HN 0.661 nan 8.360 nan 0.000 0.521 201 H N -1.313 117.820 119.070 0.104 0.000 2.489 201 H HA -0.138 4.420 4.556 0.002 0.000 0.293 201 H C 1.219 176.756 175.328 0.349 0.000 1.066 201 H CA 1.731 57.915 56.048 0.227 0.000 1.305 201 H CB -0.006 29.940 29.762 0.307 0.000 1.386 201 H HN 0.498 nan 8.280 nan 0.000 0.551 202 W N -2.347 119.048 121.300 0.160 0.000 1.526 202 W HA 0.435 5.096 4.660 0.002 0.000 0.218 202 W C -1.553 175.029 176.519 0.106 0.000 0.797 202 W CA -0.186 57.227 57.345 0.114 0.000 0.997 202 W CB 0.409 29.936 29.460 0.111 0.000 0.926 202 W HN -0.305 nan 8.180 nan 0.000 0.483 203 V N 3.480 123.165 119.914 -0.381 0.000 2.495 203 V HA 0.493 4.615 4.120 0.002 0.000 0.298 203 V C -2.027 173.973 176.094 -0.157 0.000 1.031 203 V CA -2.151 59.953 62.300 -0.327 0.000 0.871 203 V CB 1.576 33.097 31.823 -0.504 0.000 0.988 203 V HN -0.269 nan 8.190 nan 0.000 0.432 204 P HA 0.191 nan 4.420 nan 0.000 0.268 204 P C 0.554 177.810 177.300 -0.074 0.000 1.205 204 P CA -0.325 62.738 63.100 -0.061 0.000 0.771 204 P CB 0.715 32.390 31.700 -0.042 0.000 0.858 205 R N 3.643 124.108 120.500 -0.057 0.000 2.117 205 R HA -0.202 4.140 4.340 0.002 0.000 0.243 205 R C 1.700 177.966 176.300 -0.057 0.000 1.143 205 R CA 1.888 57.956 56.100 -0.054 0.000 0.968 205 R CB -0.722 29.555 30.300 -0.038 0.000 0.863 205 R HN 0.523 nan 8.270 nan 0.000 0.444 206 E N 0.116 120.284 120.200 -0.052 0.000 2.418 206 E HA -0.153 4.199 4.350 0.002 0.000 0.197 206 E C 0.839 177.398 176.600 -0.067 0.000 1.026 206 E CA 0.924 57.293 56.400 -0.052 0.000 0.862 206 E CB -0.107 29.568 29.700 -0.041 0.000 0.799 206 E HN 0.361 nan 8.360 nan 0.000 0.518 207 K N 0.552 120.903 120.400 -0.082 0.000 2.404 207 K HA 0.273 4.595 4.320 0.002 0.000 0.194 207 K C 0.322 176.843 176.600 -0.131 0.000 1.023 207 K CA -0.040 56.185 56.287 -0.103 0.000 1.094 207 K CB 0.411 32.850 32.500 -0.103 0.000 0.841 207 K HN 0.100 nan 8.250 nan 0.000 0.523 208 I N 2.129 122.627 120.570 -0.121 0.000 2.312 208 I HA 0.166 4.338 4.170 0.002 0.000 0.290 208 I C -0.876 175.183 176.117 -0.097 0.000 1.008 208 I CA -0.984 60.234 61.300 -0.137 0.000 1.226 208 I CB 1.138 39.063 38.000 -0.125 0.000 1.371 208 I HN -0.111 nan 8.210 nan 0.000 0.468 209 L N 7.460 128.624 121.223 -0.097 0.000 2.313 209 L HA 0.561 4.902 4.340 0.002 0.000 0.283 209 L C 0.145 176.988 176.870 -0.045 0.000 1.013 209 L CA 0.090 54.890 54.840 -0.067 0.000 0.816 209 L CB 1.763 43.777 42.059 -0.074 0.000 1.236 209 L HN 0.672 nan 8.230 nan 0.000 0.419 210 T N 0.921 115.459 114.554 -0.026 0.000 2.823 210 T HA 0.863 5.214 4.350 0.002 0.000 0.279 210 T C -0.056 174.645 174.700 0.002 0.000 0.998 210 T CA 0.008 62.103 62.100 -0.008 0.000 0.994 210 T CB 1.510 70.378 68.868 -0.000 0.000 0.960 210 T HN 0.832 nan 8.240 nan 0.000 0.448 211 T N -0.077 114.484 114.554 0.012 0.000 2.696 211 T HA 0.586 4.938 4.350 0.002 0.000 0.291 211 T C -0.412 174.309 174.700 0.035 0.000 1.095 211 T CA -0.997 61.119 62.100 0.026 0.000 1.026 211 T CB 1.001 69.887 68.868 0.030 0.000 1.390 211 T HN 0.855 nan 8.240 nan 0.000 0.513 212 N N -0.233 118.507 118.700 0.066 0.000 2.424 212 N HA 0.254 4.995 4.740 0.002 0.000 0.257 212 N C 1.080 176.614 175.510 0.040 0.000 1.250 212 N CA 0.176 53.274 53.050 0.080 0.000 0.946 212 N CB -0.104 38.493 38.487 0.184 0.000 1.175 212 N HN 0.630 nan 8.380 nan 0.000 0.477 213 T N -0.700 113.804 114.554 -0.082 0.000 2.746 213 T HA -0.110 4.241 4.350 0.002 0.000 0.267 213 T C 1.171 175.789 174.700 -0.137 0.000 1.039 213 T CA 1.052 63.032 62.100 -0.201 0.000 1.142 213 T CB -0.337 68.266 68.868 -0.442 0.000 0.866 213 T HN 0.484 nan 8.240 nan 0.000 0.444 214 W N 1.647 122.948 121.300 0.002 0.000 2.355 214 W HA -0.067 4.594 4.660 0.002 0.000 0.309 214 W C 2.849 179.369 176.519 0.001 0.000 1.206 214 W CA 0.689 58.034 57.345 0.000 0.000 1.284 214 W CB -1.244 28.215 29.460 -0.000 0.000 1.145 214 W HN 0.265 nan 8.180 nan 0.000 0.502 215 S N 0.226 116.078 115.700 0.252 0.000 2.374 215 S HA -0.217 4.254 4.470 0.002 0.000 0.227 215 S C 2.024 176.678 174.600 0.089 0.000 1.037 215 S CA 1.843 60.125 58.200 0.136 0.000 1.024 215 S CB -0.647 62.614 63.200 0.102 0.000 0.861 215 S HN 0.222 nan 8.310 nan 0.000 0.456 216 S N 0.925 116.669 115.700 0.072 0.000 2.355 216 S HA -0.118 4.354 4.470 0.002 0.000 0.222 216 S C 1.849 176.477 174.600 0.047 0.000 1.031 216 S CA 1.174 59.406 58.200 0.053 0.000 0.993 216 S CB -0.310 62.906 63.200 0.027 0.000 0.859 216 S HN 0.547 nan 8.310 nan 0.000 0.453 217 E N 0.281 120.502 120.200 0.035 0.000 2.051 217 E HA -0.158 4.194 4.350 0.002 0.000 0.192 217 E C 2.059 178.684 176.600 0.041 0.000 0.991 217 E CA 1.348 57.764 56.400 0.026 0.000 0.799 217 E CB -0.276 29.440 29.700 0.027 0.000 0.748 217 E HN 0.373 nan 8.360 nan 0.000 0.449 218 L N 0.847 122.111 121.223 0.068 0.000 2.093 218 L HA -0.106 4.236 4.340 0.002 0.000 0.208 218 L C 2.102 178.988 176.870 0.027 0.000 1.085 218 L CA 1.613 56.483 54.840 0.049 0.000 0.755 218 L CB -0.356 41.743 42.059 0.067 0.000 0.904 218 L HN -0.086 nan 8.230 nan 0.000 0.435 219 S N -0.345 115.381 115.700 0.043 0.000 2.383 219 S HA -0.222 4.249 4.470 0.002 0.000 0.229 219 S C 1.923 176.572 174.600 0.082 0.000 1.030 219 S CA 1.534 59.759 58.200 0.042 0.000 1.002 219 S CB -0.296 62.941 63.200 0.062 0.000 0.829 219 S HN 0.412 nan 8.310 nan 0.000 0.467 220 K N 1.869 122.324 120.400 0.092 0.000 2.026 220 K HA 0.043 4.365 4.320 0.002 0.000 0.208 220 K C 1.829 178.455 176.600 0.043 0.000 1.048 220 K CA 1.315 57.651 56.287 0.082 0.000 0.929 220 K CB -0.704 31.748 32.500 -0.079 0.000 0.713 220 K HN 0.318 nan 8.250 nan 0.000 0.439 221 L N 0.053 121.275 121.223 -0.002 0.000 2.017 221 L HA -0.135 4.206 4.340 0.002 0.000 0.208 221 L C 2.548 179.368 176.870 -0.084 0.000 1.073 221 L CA 1.427 56.244 54.840 -0.038 0.000 0.745 221 L CB -0.797 41.230 42.059 -0.053 0.000 0.894 221 L HN 0.300 nan 8.230 nan 0.000 0.432 222 A N 0.082 122.854 122.820 -0.081 0.000 1.902 222 A HA -0.155 4.167 4.320 0.002 0.000 0.217 222 A C 2.557 180.142 177.584 0.002 0.000 1.181 222 A CA 1.714 53.696 52.037 -0.092 0.000 0.623 222 A CB -0.696 18.281 19.000 -0.037 0.000 0.818 222 A HN 0.408 nan 8.150 nan 0.000 0.443 223 A N 0.342 123.152 122.820 -0.017 0.000 1.883 223 A HA -0.234 4.088 4.320 0.002 0.000 0.217 223 A C 1.955 179.537 177.584 -0.002 0.000 1.186 223 A CA 1.994 54.017 52.037 -0.024 0.000 0.624 223 A CB -0.684 18.342 19.000 0.044 0.000 0.822 223 A HN 0.529 nan 8.150 nan 0.000 0.444 224 N N 0.281 118.982 118.700 0.002 0.000 2.166 224 N HA -0.086 4.655 4.740 0.002 0.000 0.186 224 N C 1.870 177.190 175.510 -0.318 0.000 1.019 224 N CA 1.543 54.536 53.050 -0.095 0.000 0.856 224 N CB -0.610 37.927 38.487 0.083 0.000 0.993 224 N HN 0.469 nan 8.380 nan 0.000 0.426 225 A N 0.319 123.009 122.820 -0.217 0.000 1.883 225 A HA -0.123 4.199 4.320 0.002 0.000 0.217 225 A C 2.018 179.557 177.584 -0.075 0.000 1.186 225 A CA 1.099 52.963 52.037 -0.288 0.000 0.624 225 A CB -0.947 17.604 19.000 -0.749 0.000 0.822 225 A HN 0.188 nan 8.150 nan 0.000 0.444 226 F N -0.094 119.774 119.950 -0.138 0.000 2.134 226 F HA -0.130 4.399 4.527 0.002 0.000 0.299 226 F C 2.152 177.892 175.800 -0.101 0.000 1.097 226 F CA 1.426 59.430 58.000 0.007 0.000 1.264 226 F CB -0.563 38.439 39.000 0.004 0.000 1.001 226 F HN 0.099 nan 8.300 nan 0.000 0.479 227 L N -0.775 120.401 121.223 -0.079 0.000 2.017 227 L HA -0.206 4.135 4.340 0.002 0.000 0.208 227 L C 2.698 179.396 176.870 -0.286 0.000 1.073 227 L CA 1.285 55.991 54.840 -0.224 0.000 0.745 227 L CB -1.052 40.762 42.059 -0.409 0.000 0.894 227 L HN 0.115 nan 8.230 nan 0.000 0.432 228 A N -0.672 121.706 122.820 -0.737 0.000 1.933 228 A HA -0.283 4.039 4.320 0.002 0.000 0.218 228 A C 2.256 179.699 177.584 -0.236 0.000 1.175 228 A CA 1.816 53.357 52.037 -0.827 0.000 0.628 228 A CB -0.580 17.731 19.000 -1.148 0.000 0.814 228 A HN 0.511 nan 8.150 nan 0.000 0.444 229 Q N -0.405 119.336 119.800 -0.098 0.000 2.124 229 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 229 Q C 2.248 178.257 176.000 0.015 0.000 0.977 229 Q CA 1.649 57.449 55.803 -0.005 0.000 0.850 229 Q CB -0.106 28.627 28.738 -0.009 0.000 0.901 229 Q HN 0.686 nan 8.270 nan 0.000 0.429 230 R N -0.099 120.429 120.500 0.047 0.000 2.073 230 R HA -0.125 4.217 4.340 0.002 0.000 0.234 230 R C 2.329 178.696 176.300 0.112 0.000 1.134 230 R CA 1.734 57.892 56.100 0.096 0.000 0.952 230 R CB -0.327 30.071 30.300 0.164 0.000 0.850 230 R HN 0.350 nan 8.270 nan 0.000 0.433 231 I N 0.062 120.718 120.570 0.143 0.000 2.202 231 I HA -0.259 3.912 4.170 0.002 0.000 0.242 231 I C 2.273 178.491 176.117 0.169 0.000 1.091 231 I CA 1.192 62.591 61.300 0.165 0.000 1.368 231 I CB -0.270 37.877 38.000 0.246 0.000 1.058 231 I HN 0.073 nan 8.210 nan 0.000 0.410 232 S N 0.250 116.071 115.700 0.201 0.000 2.383 232 S HA -0.173 4.299 4.470 0.002 0.000 0.229 232 S C 2.243 176.890 174.600 0.079 0.000 1.030 232 S CA 1.653 59.951 58.200 0.164 0.000 1.002 232 S CB -0.183 63.125 63.200 0.180 0.000 0.829 232 S HN 0.379 nan 8.310 nan 0.000 0.467 233 S N 1.236 116.965 115.700 0.048 0.000 2.359 233 S HA -0.069 4.402 4.470 0.002 0.000 0.224 233 S C 1.814 176.435 174.600 0.035 0.000 1.035 233 S CA 1.103 59.314 58.200 0.019 0.000 1.018 233 S CB -0.360 62.840 63.200 -0.001 0.000 0.876 233 S HN 0.386 nan 8.310 nan 0.000 0.448 234 I N 2.605 123.205 120.570 0.049 0.000 2.394 234 I HA -0.106 4.066 4.170 0.002 0.000 0.251 234 I C 1.632 177.773 176.117 0.042 0.000 1.136 234 I CA 1.057 62.383 61.300 0.043 0.000 1.425 234 I CB -0.411 37.616 38.000 0.044 0.000 1.079 234 I HN 0.118 nan 8.210 nan 0.000 0.425 235 N N 0.076 118.807 118.700 0.052 0.000 2.166 235 N HA -0.163 4.579 4.740 0.002 0.000 0.186 235 N C 2.140 177.688 175.510 0.063 0.000 1.019 235 N CA 1.562 54.639 53.050 0.045 0.000 0.856 235 N CB -0.513 38.001 38.487 0.045 0.000 0.993 235 N HN 0.541 nan 8.380 nan 0.000 0.426 236 S N 0.716 116.458 115.700 0.070 0.000 2.368 236 S HA -0.055 4.417 4.470 0.002 0.000 0.225 236 S C 1.922 176.560 174.600 0.063 0.000 1.030 236 S CA 0.586 58.835 58.200 0.081 0.000 0.999 236 S CB -0.320 62.905 63.200 0.041 0.000 0.844 236 S HN 0.080 nan 8.310 nan 0.000 0.459 237 I N 3.500 124.095 120.570 0.042 0.000 2.286 237 I HA -0.126 4.046 4.170 0.002 0.000 0.248 237 I C 2.999 179.140 176.117 0.039 0.000 1.115 237 I CA 1.578 62.899 61.300 0.035 0.000 1.392 237 I CB -2.021 35.995 38.000 0.026 0.000 1.065 237 I HN 0.636 nan 8.210 nan 0.000 0.418 238 S N 1.597 117.321 115.700 0.040 0.000 2.383 238 S HA -0.159 4.313 4.470 0.002 0.000 0.229 238 S C 2.247 176.875 174.600 0.048 0.000 1.030 238 S CA 1.178 59.400 58.200 0.036 0.000 1.002 238 S CB -0.587 62.627 63.200 0.024 0.000 0.829 238 S HN 0.405 nan 8.310 nan 0.000 0.467 239 A N 1.698 124.557 122.820 0.067 0.000 1.898 239 A HA 0.145 4.466 4.320 0.002 0.000 0.216 239 A C 2.254 179.882 177.584 0.074 0.000 1.181 239 A CA 1.333 53.422 52.037 0.086 0.000 0.620 239 A CB -0.800 18.304 19.000 0.173 0.000 0.819 239 A HN 0.484 nan 8.150 nan 0.000 0.442 240 L N -0.051 121.210 121.223 0.063 0.000 2.083 240 L HA -0.148 4.194 4.340 0.002 0.000 0.209 240 L C 2.519 179.412 176.870 0.038 0.000 1.083 240 L CA 1.661 56.529 54.840 0.045 0.000 0.752 240 L CB -1.421 40.658 42.059 0.034 0.000 0.899 240 L HN 0.525 nan 8.230 nan 0.000 0.433 241 C N -0.286 119.036 119.300 0.037 0.000 2.429 241 C HA -0.164 4.298 4.460 0.002 0.000 0.277 241 C C 2.556 177.568 174.990 0.037 0.000 1.262 241 C CA 0.752 59.789 59.018 0.032 0.000 1.733 241 C CB -0.746 27.012 27.740 0.030 0.000 2.010 241 C HN 0.543 nan 8.230 nan 0.000 0.483 242 E N 0.837 121.065 120.200 0.045 0.000 2.153 242 E HA -0.149 4.203 4.350 0.002 0.000 0.194 242 E C 2.194 178.821 176.600 0.046 0.000 0.988 242 E CA 1.367 57.797 56.400 0.050 0.000 0.811 242 E CB -0.202 29.532 29.700 0.057 0.000 0.746 242 E HN 0.698 nan 8.360 nan 0.000 0.466 243 A N 0.616 123.462 122.820 0.044 0.000 2.123 243 A HA -0.060 4.262 4.320 0.002 0.000 0.214 243 A C 2.169 179.772 177.584 0.031 0.000 1.152 243 A CA 1.471 53.531 52.037 0.039 0.000 0.728 243 A CB -0.200 18.824 19.000 0.040 0.000 0.814 243 A HN 0.345 nan 8.150 nan 0.000 0.464 244 T N -6.539 108.032 114.554 0.029 0.000 2.964 244 T HA 0.444 4.796 4.350 0.002 0.000 0.249 244 T C 1.426 176.139 174.700 0.023 0.000 1.000 244 T CA 1.109 63.224 62.100 0.024 0.000 0.992 244 T CB 0.501 69.382 68.868 0.021 0.000 1.087 244 T HN 1.533 nan 8.240 nan 0.000 0.489 245 G N 1.618 110.433 108.800 0.025 0.000 2.195 245 G HA2 0.028 3.989 3.960 0.002 0.000 0.224 245 G HA3 0.028 3.989 3.960 0.002 0.000 0.224 245 G C 0.423 175.334 174.900 0.018 0.000 0.990 245 G CA -0.077 45.037 45.100 0.022 0.000 0.639 245 G HN 1.134 nan 8.290 nan 0.000 0.514 246 A N -0.102 122.729 122.820 0.018 0.000 2.429 246 A HA 0.526 4.847 4.320 0.002 0.000 0.242 246 A C 0.163 177.756 177.584 0.014 0.000 1.088 246 A CA 1.143 53.189 52.037 0.015 0.000 0.784 246 A CB 0.292 19.301 19.000 0.015 0.000 1.038 246 A HN 0.826 nan 8.150 nan 0.000 0.501 247 D N 0.040 120.446 120.400 0.009 0.000 2.391 247 D HA 0.356 4.998 4.640 0.002 0.000 0.245 247 D C 0.546 176.849 176.300 0.005 0.000 1.069 247 D CA -0.453 53.549 54.000 0.004 0.000 0.831 247 D CB 1.721 42.516 40.800 -0.009 0.000 1.204 247 D HN 0.170 nan 8.370 nan 0.000 0.503 248 V N 3.968 123.887 119.914 0.009 0.000 2.490 248 V HA -0.128 3.994 4.120 0.002 0.000 0.250 248 V C 1.638 177.735 176.094 0.006 0.000 1.061 248 V CA 1.700 64.007 62.300 0.011 0.000 1.064 248 V CB -0.318 31.514 31.823 0.014 0.000 0.670 248 V HN 0.611 nan 8.190 nan 0.000 0.461 249 E N -0.192 120.007 120.200 -0.002 0.000 2.107 249 E HA -0.184 4.167 4.350 0.002 0.000 0.191 249 E C 2.142 178.742 176.600 -0.001 0.000 0.982 249 E CA 1.249 57.646 56.400 -0.004 0.000 0.809 249 E CB -0.104 29.588 29.700 -0.014 0.000 0.756 249 E HN 0.740 nan 8.360 nan 0.000 0.459 250 E N 0.428 120.626 120.200 -0.003 0.000 2.077 250 E HA -0.125 4.226 4.350 0.002 0.000 0.193 250 E C 2.240 178.844 176.600 0.006 0.000 0.989 250 E CA 1.115 57.516 56.400 0.001 0.000 0.800 250 E CB 0.048 29.748 29.700 -0.001 0.000 0.746 250 E HN 0.027 nan 8.360 nan 0.000 0.452 251 V N 1.429 121.348 119.914 0.009 0.000 2.358 251 V HA -0.256 3.866 4.120 0.002 0.000 0.246 251 V C 2.348 178.451 176.094 0.016 0.000 1.047 251 V CA 1.785 64.093 62.300 0.012 0.000 1.035 251 V CB -0.734 31.097 31.823 0.014 0.000 0.658 251 V HN 0.306 nan 8.190 nan 0.000 0.452 252 A N -0.015 122.815 122.820 0.016 0.000 1.902 252 A HA -0.237 4.084 4.320 0.002 0.000 0.217 252 A C 2.408 180.006 177.584 0.022 0.000 1.181 252 A CA 2.591 54.640 52.037 0.021 0.000 0.623 252 A CB -1.043 17.969 19.000 0.020 0.000 0.818 252 A HN 0.506 nan 8.150 nan 0.000 0.443 253 T N 0.323 114.887 114.554 0.017 0.000 2.746 253 T HA -0.030 4.321 4.350 0.002 0.000 0.267 253 T C 2.212 176.922 174.700 0.017 0.000 1.039 253 T CA 1.657 63.767 62.100 0.017 0.000 1.142 253 T CB -0.459 68.416 68.868 0.011 0.000 0.866 253 T HN 0.604 nan 8.240 nan 0.000 0.444 254 A N 0.991 123.820 122.820 0.015 0.000 1.898 254 A HA 0.023 4.344 4.320 0.002 0.000 0.216 254 A C 2.305 179.899 177.584 0.018 0.000 1.181 254 A CA 1.087 53.133 52.037 0.015 0.000 0.620 254 A CB -0.749 18.259 19.000 0.012 0.000 0.819 254 A HN 0.502 nan 8.150 nan 0.000 0.442 255 I N -0.308 120.274 120.570 0.021 0.000 2.179 255 I HA -0.208 3.964 4.170 0.002 0.000 0.242 255 I C 2.598 178.732 176.117 0.028 0.000 1.088 255 I CA 1.297 62.612 61.300 0.024 0.000 1.357 255 I CB -0.509 37.508 38.000 0.027 0.000 1.051 255 I HN 0.404 nan 8.210 nan 0.000 0.409 256 G N -0.020 108.798 108.800 0.031 0.000 2.598 256 G HA2 -0.143 3.819 3.960 0.002 0.000 0.215 256 G HA3 -0.143 3.819 3.960 0.002 0.000 0.215 256 G C 1.624 176.542 174.900 0.031 0.000 1.131 256 G CA 0.118 45.240 45.100 0.037 0.000 0.785 256 G HN 0.265 nan 8.290 nan 0.000 0.539 257 M N 0.405 120.020 119.600 0.025 0.000 2.562 257 M HA 0.079 4.560 4.480 0.002 0.000 0.257 257 M C 0.513 176.825 176.300 0.019 0.000 1.099 257 M CA 0.162 55.474 55.300 0.021 0.000 1.099 257 M CB 0.248 32.858 32.600 0.017 0.000 1.427 257 M HN -0.012 nan 8.290 nan 0.000 0.489 258 D N 1.330 121.742 120.400 0.021 0.000 2.358 258 D HA -0.007 4.634 4.640 0.002 0.000 0.258 258 D C 0.574 176.887 176.300 0.022 0.000 1.223 258 D CA 0.448 54.460 54.000 0.020 0.000 0.886 258 D CB 0.903 41.716 40.800 0.021 0.000 1.120 258 D HN 0.301 nan 8.370 nan 0.000 0.482 259 Q N 2.727 122.538 119.800 0.018 0.000 2.437 259 Q HA -0.073 4.269 4.340 0.002 0.000 0.210 259 Q C 1.515 177.525 176.000 0.018 0.000 0.972 259 Q CA 0.696 56.509 55.803 0.017 0.000 0.903 259 Q CB 0.369 29.114 28.738 0.012 0.000 0.967 259 Q HN 0.441 nan 8.270 nan 0.000 0.486 260 R N -0.258 120.254 120.500 0.020 0.000 2.193 260 R HA 0.025 4.366 4.340 0.002 0.000 0.213 260 R C 1.758 178.077 176.300 0.032 0.000 1.055 260 R CA 0.793 56.906 56.100 0.022 0.000 0.995 260 R CB 0.130 30.443 30.300 0.022 0.000 0.893 260 R HN 0.252 nan 8.270 nan 0.000 0.459 261 I N -0.379 120.212 120.570 0.035 0.000 2.731 261 I HA 0.150 4.322 4.170 0.002 0.000 0.260 261 I C 0.957 177.103 176.117 0.049 0.000 1.138 261 I CA 0.433 61.760 61.300 0.046 0.000 1.461 261 I CB -0.154 37.872 38.000 0.044 0.000 1.128 261 I HN 0.238 nan 8.210 nan 0.000 0.438 262 G N 2.574 111.398 108.800 0.040 0.000 2.733 262 G HA2 -0.251 3.710 3.960 0.002 0.000 0.686 262 G HA3 -0.251 3.710 3.960 0.002 0.000 0.686 262 G C -0.024 174.909 174.900 0.054 0.000 1.373 262 G CA 0.047 45.172 45.100 0.042 0.000 0.838 262 G HN 0.481 nan 8.290 nan 0.000 0.588 263 N N -0.755 117.979 118.700 0.056 0.000 2.230 263 N HA 0.123 4.865 4.740 0.002 0.000 0.202 263 N C 0.364 175.927 175.510 0.089 0.000 1.119 263 N CA 0.185 53.272 53.050 0.063 0.000 0.851 263 N CB 0.472 38.987 38.487 0.047 0.000 0.990 263 N HN 0.532 nan 8.380 nan 0.000 0.497 264 K N 0.315 120.787 120.400 0.120 0.000 2.087 264 K HA 0.261 4.583 4.320 0.002 0.000 0.255 264 K C -0.060 176.728 176.600 0.314 0.000 0.988 264 K CA -0.816 55.593 56.287 0.203 0.000 0.915 264 K CB 0.433 33.054 32.500 0.201 0.000 1.043 264 K HN 0.158 nan 8.250 nan 0.000 0.457 265 F N 0.370 120.350 119.950 0.050 0.000 3.091 265 F HA -0.248 4.281 4.527 0.002 0.000 0.288 265 F C 0.289 176.122 175.800 0.055 0.000 0.907 265 F CA 0.058 58.096 58.000 0.063 0.000 1.028 265 F CB -1.096 37.947 39.000 0.071 0.000 1.022 265 F HN 0.370 nan 8.300 nan 0.000 0.665 266 L N -0.646 120.639 121.223 0.104 0.000 3.202 266 L HA 0.123 4.465 4.340 0.002 0.000 0.278 266 L C 0.330 177.210 176.870 0.017 0.000 1.268 266 L CA -0.084 54.795 54.840 0.064 0.000 1.034 266 L CB 0.596 42.696 42.059 0.068 0.000 1.407 266 L HN -0.176 nan 8.230 nan 0.000 0.581 267 K N 1.338 121.721 120.400 -0.028 0.000 2.284 267 K HA 0.623 4.945 4.320 0.002 0.000 0.287 267 K C 0.521 177.098 176.600 -0.038 0.000 1.081 267 K CA -0.300 55.961 56.287 -0.044 0.000 0.910 267 K CB 1.196 33.646 32.500 -0.083 0.000 1.088 267 K HN 0.314 nan 8.250 nan 0.000 0.478 268 A N 2.454 125.262 122.820 -0.019 0.000 2.466 268 A HA 0.515 4.836 4.320 0.002 0.000 0.238 268 A C 0.526 178.083 177.584 -0.045 0.000 1.074 268 A CA 0.232 52.259 52.037 -0.017 0.000 0.774 268 A CB 0.084 19.079 19.000 -0.009 0.000 1.015 268 A HN 1.010 nan 8.150 nan 0.000 0.498 269 S N -0.200 115.464 115.700 -0.060 0.000 2.643 269 S HA 0.362 4.834 4.470 0.002 0.000 0.270 269 S C 0.408 174.902 174.600 -0.176 0.000 1.166 269 S CA 0.092 58.227 58.200 -0.109 0.000 0.815 269 S CB 0.851 64.006 63.200 -0.076 0.000 1.139 269 S HN 1.714 nan 8.310 nan 0.000 0.472 270 V N 0.611 120.352 119.914 -0.287 0.000 2.594 270 V HA 0.377 4.499 4.120 0.002 0.000 0.253 270 V C 0.943 176.902 176.094 -0.225 0.000 1.069 270 V CA 2.372 64.435 62.300 -0.396 0.000 1.082 270 V CB -0.392 31.074 31.823 -0.594 0.000 0.680 270 V HN 1.836 nan 8.190 nan 0.000 0.469 271 G N -0.857 107.847 108.800 -0.160 0.000 2.343 271 G HA2 0.255 4.217 3.960 0.002 0.000 0.298 271 G HA3 0.255 4.217 3.960 0.002 0.000 0.298 271 G C -0.765 174.080 174.900 -0.091 0.000 1.644 271 G CA -0.438 44.557 45.100 -0.176 0.000 0.958 271 G HN 0.738 nan 8.290 nan 0.000 0.702 272 F N 0.929 120.908 119.950 0.048 0.000 2.506 272 F HA 0.746 5.275 4.527 0.002 0.000 0.351 272 F C 0.722 176.583 175.800 0.101 0.000 1.136 272 F CA -0.110 57.961 58.000 0.119 0.000 1.298 272 F CB 0.846 40.008 39.000 0.270 0.000 1.145 272 F HN 0.784 nan 8.300 nan 0.000 0.593 273 G N -0.198 108.831 108.800 0.382 0.000 3.135 273 G HA2 0.721 4.683 3.960 0.002 0.000 0.278 273 G HA3 0.721 4.683 3.960 0.002 0.000 0.278 273 G C -0.497 174.359 174.900 -0.074 0.000 1.302 273 G CA -0.658 44.559 45.100 0.195 0.000 0.880 273 G HN 1.734 nan 8.290 nan 0.000 0.574 274 G N -1.764 106.660 108.800 -0.626 0.000 2.612 274 G HA2 0.306 4.268 3.960 0.002 0.000 0.686 274 G HA3 0.306 4.268 3.960 0.002 0.000 0.686 274 G C 0.774 175.339 174.900 -0.558 0.000 1.274 274 G CA 0.617 44.969 45.100 -1.246 0.000 0.849 274 G HN 1.922 nan 8.290 nan 0.000 0.595 275 S N -1.692 113.696 115.700 -0.520 0.000 2.603 275 S HA 0.137 4.608 4.470 0.002 0.000 0.220 275 S C 1.834 176.335 174.600 -0.166 0.000 0.967 275 S CA 1.672 59.710 58.200 -0.270 0.000 0.920 275 S CB -0.094 62.962 63.200 -0.239 0.000 0.773 275 S HN 1.011 nan 8.310 nan 0.000 0.529 276 C N 0.165 119.354 119.300 -0.185 0.000 2.480 276 C HA 0.414 4.876 4.460 0.002 0.000 0.304 276 C C 2.184 177.250 174.990 0.128 0.000 1.399 276 C CA -0.204 58.785 59.018 -0.048 0.000 1.900 276 C CB -1.224 26.467 27.740 -0.082 0.000 2.194 276 C HN 0.503 nan 8.230 nan 0.000 0.550 277 F N 1.683 121.618 119.950 -0.025 0.000 2.084 277 F HA -0.094 4.435 4.527 0.002 0.000 0.296 277 F C 2.659 178.486 175.800 0.046 0.000 1.111 277 F CA 1.514 59.478 58.000 -0.061 0.000 1.224 277 F CB -1.513 37.330 39.000 -0.263 0.000 0.991 277 F HN 0.339 nan 8.300 nan 0.000 0.471 278 Q N 0.634 120.660 119.800 0.377 0.000 2.050 278 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 278 Q C 2.350 178.443 176.000 0.155 0.000 0.980 278 Q CA 1.998 57.977 55.803 0.295 0.000 0.840 278 Q CB -0.159 28.719 28.738 0.234 0.000 0.898 278 Q HN 0.339 nan 8.270 nan 0.000 0.424 279 K N -0.080 120.383 120.400 0.106 0.000 2.020 279 K HA -0.218 4.104 4.320 0.002 0.000 0.212 279 K C 1.440 178.073 176.600 0.055 0.000 1.050 279 K CA 2.042 58.363 56.287 0.057 0.000 0.929 279 K CB -0.035 32.479 32.500 0.025 0.000 0.714 279 K HN 0.259 nan 8.250 nan 0.000 0.443 280 D N 0.058 120.497 120.400 0.066 0.000 2.117 280 D HA -0.120 4.521 4.640 0.002 0.000 0.198 280 D C 1.991 178.300 176.300 0.016 0.000 0.982 280 D CA 0.965 54.987 54.000 0.037 0.000 0.828 280 D CB -0.229 40.597 40.800 0.043 0.000 0.967 280 D HN 0.053 nan 8.370 nan 0.000 0.464 281 V N 1.005 120.939 119.914 0.032 0.000 2.343 281 V HA -0.187 3.934 4.120 0.002 0.000 0.247 281 V C 2.597 178.733 176.094 0.071 0.000 1.051 281 V CA 1.089 63.403 62.300 0.022 0.000 1.036 281 V CB -0.437 31.434 31.823 0.080 0.000 0.654 281 V HN 0.209 nan 8.190 nan 0.000 0.451 282 L N 0.286 121.565 121.223 0.092 0.000 2.131 282 L HA -0.192 4.150 4.340 0.002 0.000 0.210 282 L C 2.502 179.435 176.870 0.106 0.000 1.092 282 L CA 1.680 56.580 54.840 0.101 0.000 0.759 282 L CB -0.697 41.411 42.059 0.082 0.000 0.903 282 L HN 0.488 nan 8.230 nan 0.000 0.435 283 N N 0.497 119.243 118.700 0.076 0.000 2.188 283 N HA -0.196 4.545 4.740 0.002 0.000 0.184 283 N C 1.976 177.558 175.510 0.120 0.000 1.018 283 N CA 1.006 54.113 53.050 0.094 0.000 0.858 283 N CB 0.134 38.651 38.487 0.050 0.000 0.989 283 N HN 0.171 nan 8.380 nan 0.000 0.426 284 L N 1.349 122.603 121.223 0.050 0.000 2.017 284 L HA -0.095 4.246 4.340 0.002 0.000 0.208 284 L C 2.335 179.246 176.870 0.068 0.000 1.073 284 L CA 1.210 56.053 54.840 0.004 0.000 0.745 284 L CB -0.704 41.267 42.059 -0.145 0.000 0.894 284 L HN -0.065 nan 8.230 nan 0.000 0.432 285 V N -1.004 118.982 119.914 0.119 0.000 2.287 285 V HA -0.355 3.767 4.120 0.002 0.000 0.248 285 V C 2.293 178.473 176.094 0.143 0.000 1.053 285 V CA 2.194 64.590 62.300 0.160 0.000 1.027 285 V CB -1.015 30.912 31.823 0.173 0.000 0.646 285 V HN 0.629 nan 8.190 nan 0.000 0.447 286 Y N 0.458 120.789 120.300 0.052 0.000 2.181 286 Y HA -0.239 4.312 4.550 0.002 0.000 0.288 286 Y C 2.239 178.161 175.900 0.038 0.000 1.146 286 Y CA 1.798 59.922 58.100 0.041 0.000 1.164 286 Y CB -0.283 38.195 38.460 0.030 0.000 0.982 286 Y HN 0.214 nan 8.280 nan 0.000 0.515 287 L N 0.015 121.275 121.223 0.062 0.000 2.013 287 L HA -0.271 4.071 4.340 0.002 0.000 0.212 287 L C 2.345 179.161 176.870 -0.089 0.000 1.073 287 L CA 2.106 56.931 54.840 -0.026 0.000 0.753 287 L CB -1.327 40.764 42.059 0.054 0.000 0.890 287 L HN 0.461 nan 8.230 nan 0.000 0.432 288 C N -0.360 118.925 119.300 -0.026 0.000 2.429 288 C HA -0.126 4.335 4.460 0.002 0.000 0.277 288 C C 2.562 177.521 174.990 -0.052 0.000 1.262 288 C CA 0.913 59.928 59.018 -0.004 0.000 1.733 288 C CB -0.966 26.821 27.740 0.077 0.000 2.010 288 C HN 0.597 nan 8.230 nan 0.000 0.483 289 E N 0.986 121.132 120.200 -0.090 0.000 2.077 289 E HA -0.178 4.174 4.350 0.002 0.000 0.193 289 E C 2.346 178.838 176.600 -0.181 0.000 0.989 289 E CA 1.373 57.704 56.400 -0.115 0.000 0.800 289 E CB -0.275 29.359 29.700 -0.110 0.000 0.746 289 E HN 0.667 nan 8.360 nan 0.000 0.452 290 A N 0.896 123.521 122.820 -0.325 0.000 2.019 290 A HA -0.116 4.205 4.320 0.002 0.000 0.219 290 A C 1.939 179.436 177.584 -0.144 0.000 1.164 290 A CA 0.969 52.833 52.037 -0.289 0.000 0.644 290 A CB -0.315 18.443 19.000 -0.403 0.000 0.805 290 A HN 0.151 nan 8.150 nan 0.000 0.449 291 L N -0.494 120.662 121.223 -0.112 0.000 2.653 291 L HA 0.101 4.443 4.340 0.002 0.000 0.231 291 L C -0.183 176.656 176.870 -0.051 0.000 1.153 291 L CA -0.282 54.518 54.840 -0.067 0.000 0.933 291 L CB -0.410 41.617 42.059 -0.053 0.000 1.175 291 L HN 0.368 nan 8.230 nan 0.000 0.473 292 N N 1.168 119.836 118.700 -0.053 0.000 2.738 292 N HA -0.188 4.554 4.740 0.002 0.000 0.249 292 N C -0.318 175.178 175.510 -0.023 0.000 1.047 292 N CA 0.778 53.807 53.050 -0.035 0.000 0.707 292 N CB -1.309 37.160 38.487 -0.031 0.000 0.937 292 N HN 0.358 nan 8.380 nan 0.000 0.545 293 L N 0.474 121.687 121.223 -0.017 0.000 2.679 293 L HA 0.228 4.569 4.340 0.002 0.000 0.238 293 L C -1.185 175.695 176.870 0.017 0.000 1.330 293 L CA -1.320 53.521 54.840 0.001 0.000 0.935 293 L CB 1.053 43.119 42.059 0.012 0.000 1.243 293 L HN -0.099 nan 8.230 nan 0.000 0.484 294 P HA -0.126 nan 4.420 nan 0.000 0.219 294 P C 0.898 178.218 177.300 0.034 0.000 1.150 294 P CA 1.145 64.257 63.100 0.021 0.000 0.814 294 P CB 0.576 32.282 31.700 0.009 0.000 0.787 295 E N -0.066 120.147 120.200 0.023 0.000 2.110 295 E HA -0.099 4.253 4.350 0.002 0.000 0.193 295 E C 2.103 178.732 176.600 0.048 0.000 0.988 295 E CA 0.961 57.374 56.400 0.022 0.000 0.804 295 E CB -1.077 28.620 29.700 -0.005 0.000 0.745 295 E HN 0.067 nan 8.360 nan 0.000 0.458 296 V N 0.860 120.811 119.914 0.062 0.000 2.453 296 V HA -0.191 3.931 4.120 0.002 0.000 0.247 296 V C 2.197 178.440 176.094 0.249 0.000 1.048 296 V CA 1.553 63.932 62.300 0.132 0.000 1.049 296 V CB -0.810 31.101 31.823 0.147 0.000 0.672 296 V HN 0.334 nan 8.190 nan 0.000 0.457 297 A N 0.345 123.271 122.820 0.175 0.000 1.865 297 A HA -0.236 4.085 4.320 0.002 0.000 0.217 297 A C 2.403 180.085 177.584 0.164 0.000 1.191 297 A CA 1.914 54.059 52.037 0.180 0.000 0.623 297 A CB -0.534 18.528 19.000 0.102 0.000 0.826 297 A HN 0.471 nan 8.150 nan 0.000 0.444 298 R N -2.356 118.207 120.500 0.105 0.000 2.120 298 R HA -0.151 4.190 4.340 0.002 0.000 0.234 298 R C 2.120 178.441 176.300 0.035 0.000 1.123 298 R CA 1.596 57.733 56.100 0.062 0.000 0.975 298 R CB -0.497 29.824 30.300 0.035 0.000 0.866 298 R HN 0.728 nan 8.270 nan 0.000 0.446 299 Y N -0.036 120.198 120.300 -0.111 0.000 2.089 299 Y HA -0.277 4.274 4.550 0.002 0.000 0.282 299 Y C 1.771 177.458 175.900 -0.355 0.000 1.139 299 Y CA 1.667 59.590 58.100 -0.295 0.000 1.123 299 Y CB -0.386 37.808 38.460 -0.442 0.000 0.980 299 Y HN 0.029 nan 8.280 nan 0.000 0.493 300 W N 0.123 121.488 121.300 0.110 0.000 2.425 300 W HA -0.132 4.529 4.660 0.002 0.000 0.277 300 W C 2.513 179.015 176.519 -0.027 0.000 1.231 300 W CA 1.013 58.364 57.345 0.011 0.000 1.248 300 W CB -0.457 29.056 29.460 0.088 0.000 1.117 300 W HN 0.137 nan 8.180 nan 0.000 0.568 301 Q N 0.532 120.434 119.800 0.169 0.000 2.234 301 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 301 Q C 2.026 178.049 176.000 0.039 0.000 0.980 301 Q CA 1.544 57.413 55.803 0.109 0.000 0.869 301 Q CB -0.470 28.316 28.738 0.080 0.000 0.912 301 Q HN 0.179 nan 8.270 nan 0.000 0.436 302 Q N -0.671 119.097 119.800 -0.054 0.000 2.170 302 Q HA -0.092 4.249 4.340 0.002 0.000 0.203 302 Q C 2.067 178.040 176.000 -0.045 0.000 0.976 302 Q CA 1.301 57.044 55.803 -0.100 0.000 0.858 302 Q CB -0.234 28.367 28.738 -0.229 0.000 0.907 302 Q HN 0.353 nan 8.270 nan 0.000 0.433 303 V N 1.014 120.930 119.914 0.003 0.000 2.343 303 V HA -0.245 3.876 4.120 0.002 0.000 0.247 303 V C 2.226 178.436 176.094 0.194 0.000 1.051 303 V CA 1.241 63.608 62.300 0.112 0.000 1.036 303 V CB -0.426 31.512 31.823 0.191 0.000 0.654 303 V HN 0.256 nan 8.190 nan 0.000 0.451 304 I N 0.101 120.769 120.570 0.163 0.000 2.233 304 I HA -0.124 4.047 4.170 0.002 0.000 0.243 304 I C 2.252 178.390 176.117 0.035 0.000 1.093 304 I CA 1.397 62.770 61.300 0.123 0.000 1.380 304 I CB -1.372 36.695 38.000 0.112 0.000 1.067 304 I HN 0.315 nan 8.210 nan 0.000 0.413 305 D N 0.302 120.721 120.400 0.031 0.000 2.149 305 D HA -0.218 4.424 4.640 0.002 0.000 0.198 305 D C 2.086 178.405 176.300 0.031 0.000 0.990 305 D CA 1.093 55.101 54.000 0.014 0.000 0.839 305 D CB -0.204 40.590 40.800 -0.009 0.000 0.948 305 D HN 0.182 nan 8.370 nan 0.000 0.460 306 M N 0.643 120.264 119.600 0.036 0.000 2.156 306 M HA -0.069 4.412 4.480 0.002 0.000 0.264 306 M C 1.529 177.872 176.300 0.072 0.000 1.067 306 M CA 1.313 56.663 55.300 0.084 0.000 1.131 306 M CB -0.518 32.118 32.600 0.060 0.000 1.368 306 M HN -0.175 nan 8.290 nan 0.000 0.416 307 N N 0.504 119.190 118.700 -0.023 0.000 2.104 307 N HA -0.178 4.563 4.740 0.002 0.000 0.190 307 N C 1.158 176.560 175.510 -0.180 0.000 1.024 307 N CA 1.888 54.810 53.050 -0.214 0.000 0.853 307 N CB -0.259 37.875 38.487 -0.587 0.000 1.008 307 N HN 0.394 nan 8.380 nan 0.000 0.424 308 D N -1.174 119.158 120.400 -0.113 0.000 2.144 308 D HA -0.161 4.480 4.640 0.002 0.000 0.200 308 D C 1.590 177.905 176.300 0.026 0.000 0.978 308 D CA 0.717 54.672 54.000 -0.074 0.000 0.833 308 D CB -0.427 40.350 40.800 -0.037 0.000 0.961 308 D HN 0.438 nan 8.370 nan 0.000 0.470 309 Y N 1.402 121.664 120.300 -0.063 0.000 2.242 309 Y HA -0.199 4.352 4.550 0.002 0.000 0.291 309 Y C 2.365 178.238 175.900 -0.044 0.000 1.137 309 Y CA 1.597 59.668 58.100 -0.048 0.000 1.181 309 Y CB -0.263 38.172 38.460 -0.041 0.000 0.989 309 Y HN -0.148 nan 8.280 nan 0.000 0.527 310 Q N 0.717 120.422 119.800 -0.159 0.000 2.084 310 Q HA -0.174 4.168 4.340 0.002 0.000 0.202 310 Q C 2.247 178.135 176.000 -0.186 0.000 0.978 310 Q CA 2.086 57.743 55.803 -0.243 0.000 0.844 310 Q CB -0.182 28.483 28.738 -0.122 0.000 0.898 310 Q HN 0.484 nan 8.270 nan 0.000 0.426 311 R N -0.617 119.814 120.500 -0.115 0.000 2.075 311 R HA -0.049 4.292 4.340 0.002 0.000 0.232 311 R C 2.492 178.790 176.300 -0.004 0.000 1.126 311 R CA 1.499 57.596 56.100 -0.005 0.000 0.963 311 R CB -0.283 30.041 30.300 0.041 0.000 0.858 311 R HN 0.194 nan 8.270 nan 0.000 0.435 312 R N 1.357 121.786 120.500 -0.118 0.000 2.090 312 R HA -0.106 4.235 4.340 0.002 0.000 0.228 312 R C 2.337 178.426 176.300 -0.351 0.000 1.110 312 R CA 1.508 57.397 56.100 -0.350 0.000 0.973 312 R CB -0.005 30.160 30.300 -0.226 0.000 0.869 312 R HN 0.211 nan 8.270 nan 0.000 0.440 313 R N -0.843 119.456 120.500 -0.335 0.000 2.115 313 R HA -0.114 4.227 4.340 0.002 0.000 0.226 313 R C 1.982 178.165 176.300 -0.195 0.000 1.100 313 R CA 1.177 57.086 56.100 -0.319 0.000 0.980 313 R CB -0.788 29.204 30.300 -0.514 0.000 0.875 313 R HN 0.180 nan 8.270 nan 0.000 0.445 314 F N 2.403 122.184 119.950 -0.281 0.000 2.102 314 F HA -0.037 4.492 4.527 0.002 0.000 0.298 314 F C 2.507 178.145 175.800 -0.271 0.000 1.105 314 F CA 1.504 59.373 58.000 -0.219 0.000 1.239 314 F CB -0.554 38.357 39.000 -0.148 0.000 0.991 314 F HN 0.139 nan 8.300 nan 0.000 0.474 315 A N -0.578 122.108 122.820 -0.223 0.000 1.892 315 A HA -0.217 4.105 4.320 0.002 0.000 0.218 315 A C 2.390 179.719 177.584 -0.425 0.000 1.188 315 A CA 2.252 54.084 52.037 -0.342 0.000 0.631 315 A CB -1.373 17.435 19.000 -0.319 0.000 0.822 315 A HN 0.440 nan 8.150 nan 0.000 0.447 316 S N -0.745 114.727 115.700 -0.380 0.000 2.382 316 S HA -0.155 4.316 4.470 0.002 0.000 0.228 316 S C 2.056 176.457 174.600 -0.331 0.000 1.027 316 S CA 1.398 59.409 58.200 -0.315 0.000 0.991 316 S CB -0.299 62.754 63.200 -0.245 0.000 0.823 316 S HN 0.612 nan 8.310 nan 0.000 0.469 317 R N 0.637 120.908 120.500 -0.382 0.000 2.073 317 R HA -0.012 4.329 4.340 0.002 0.000 0.234 317 R C 2.195 178.125 176.300 -0.617 0.000 1.134 317 R CA 1.460 57.327 56.100 -0.388 0.000 0.952 317 R CB -0.536 29.561 30.300 -0.338 0.000 0.850 317 R HN 0.397 nan 8.270 nan 0.000 0.433 318 I N 0.549 120.536 120.570 -0.972 0.000 2.163 318 I HA -0.308 3.863 4.170 0.002 0.000 0.243 318 I C 2.251 177.962 176.117 -0.677 0.000 1.085 318 I CA 1.508 62.064 61.300 -1.240 0.000 1.347 318 I CB -0.285 37.029 38.000 -1.143 0.000 1.044 318 I HN 0.126 nan 8.210 nan 0.000 0.408 319 I N 0.406 120.690 120.570 -0.477 0.000 2.252 319 I HA -0.266 3.905 4.170 0.002 0.000 0.245 319 I C 2.092 178.046 176.117 -0.271 0.000 1.102 319 I CA 1.270 62.379 61.300 -0.319 0.000 1.385 319 I CB -0.464 37.398 38.000 -0.230 0.000 1.064 319 I HN 0.205 nan 8.210 nan 0.000 0.414 320 D N 0.560 120.811 120.400 -0.249 0.000 2.117 320 D HA -0.144 4.498 4.640 0.002 0.000 0.197 320 D C 2.387 178.568 176.300 -0.199 0.000 0.987 320 D CA 1.348 55.249 54.000 -0.165 0.000 0.829 320 D CB -0.195 40.529 40.800 -0.128 0.000 0.961 320 D HN 0.150 nan 8.370 nan 0.000 0.460 321 S N 0.090 115.602 115.700 -0.314 0.000 2.399 321 S HA -0.038 4.433 4.470 0.002 0.000 0.231 321 S C 1.668 175.841 174.600 -0.711 0.000 1.022 321 S CA 0.438 58.385 58.200 -0.421 0.000 0.983 321 S CB -0.035 62.894 63.200 -0.451 0.000 0.803 321 S HN 0.270 nan 8.310 nan 0.000 0.480 322 L N 1.078 121.906 121.223 -0.658 0.000 2.805 322 L HA 0.329 4.670 4.340 0.002 0.000 0.237 322 L C -0.386 176.180 176.870 -0.508 0.000 1.252 322 L CA -0.057 54.357 54.840 -0.711 0.000 1.064 322 L CB -0.797 40.991 42.059 -0.452 0.000 1.361 322 L HN 0.255 nan 8.230 nan 0.000 0.474 323 F N -1.145 118.760 119.950 -0.075 0.000 2.988 323 F HA -0.332 4.196 4.527 0.002 0.000 0.287 323 F C 1.152 176.918 175.800 -0.058 0.000 0.781 323 F CA 0.386 58.361 58.000 -0.042 0.000 1.221 323 F CB -1.991 37.002 39.000 -0.011 0.000 1.392 323 F HN 0.472 nan 8.300 nan 0.000 0.425 324 N N -0.060 118.656 118.700 0.027 0.000 2.782 324 N HA -0.210 4.532 4.740 0.002 0.000 0.251 324 N C -0.379 175.125 175.510 -0.010 0.000 1.101 324 N CA 1.581 54.623 53.050 -0.013 0.000 0.764 324 N CB -0.729 37.761 38.487 0.006 0.000 1.122 324 N HN 0.611 nan 8.380 nan 0.000 0.561 325 T N -1.308 113.239 114.554 -0.011 0.000 2.991 325 T HA 0.600 4.951 4.350 0.002 0.000 0.303 325 T C 0.298 174.946 174.700 -0.087 0.000 1.015 325 T CA -0.106 61.978 62.100 -0.026 0.000 1.007 325 T CB 1.185 70.063 68.868 0.017 0.000 1.034 325 T HN -0.066 nan 8.240 nan 0.000 0.446 326 V N 3.020 122.870 119.914 -0.108 0.000 3.398 326 V HA 0.222 4.343 4.120 0.002 0.000 0.298 326 V C 1.025 177.025 176.094 -0.157 0.000 1.496 326 V CA -0.289 61.917 62.300 -0.156 0.000 1.044 326 V CB 0.365 32.104 31.823 -0.140 0.000 0.880 326 V HN 0.917 nan 8.190 nan 0.000 0.443 327 T N 2.425 116.907 114.554 -0.120 0.000 2.822 327 T HA 0.065 4.416 4.350 0.002 0.000 0.288 327 T C 0.645 175.222 174.700 -0.206 0.000 0.991 327 T CA 0.823 62.845 62.100 -0.129 0.000 1.176 327 T CB -0.087 68.737 68.868 -0.074 0.000 0.951 327 T HN 0.535 nan 8.240 nan 0.000 0.526 328 D N 0.905 121.079 120.400 -0.375 0.000 3.079 328 D HA -0.140 4.501 4.640 0.002 0.000 0.214 328 D C 0.121 176.169 176.300 -0.420 0.000 1.145 328 D CA 1.167 54.781 54.000 -0.644 0.000 0.958 328 D CB -0.583 40.056 40.800 -0.268 0.000 1.117 328 D HN 0.604 nan 8.370 nan 0.000 0.416 329 K N 0.848 121.063 120.400 -0.308 0.000 2.234 329 K HA 0.253 4.575 4.320 0.002 0.000 0.282 329 K C 0.585 177.166 176.600 -0.032 0.000 1.039 329 K CA -0.401 55.744 56.287 -0.237 0.000 0.928 329 K CB 1.638 33.831 32.500 -0.511 0.000 1.039 329 K HN -0.016 nan 8.250 nan 0.000 0.470 330 K N 4.122 124.619 120.400 0.161 0.000 2.297 330 K HA 0.242 4.563 4.320 0.002 0.000 0.286 330 K C -0.806 175.906 176.600 0.185 0.000 1.053 330 K CA -0.108 56.302 56.287 0.205 0.000 0.940 330 K CB 0.424 33.001 32.500 0.128 0.000 1.019 330 K HN 0.494 nan 8.250 nan 0.000 0.475 331 I N 3.318 123.995 120.570 0.178 0.000 2.569 331 I HA 0.297 4.469 4.170 0.002 0.000 0.290 331 I C -0.649 175.567 176.117 0.165 0.000 1.088 331 I CA -1.072 60.319 61.300 0.151 0.000 1.047 331 I CB 2.125 40.189 38.000 0.107 0.000 1.237 331 I HN 0.684 nan 8.210 nan 0.000 0.421 332 A N 7.448 130.348 122.820 0.133 0.000 2.289 332 A HA 0.657 4.978 4.320 0.002 0.000 0.298 332 A C -0.471 177.184 177.584 0.118 0.000 1.208 332 A CA -0.339 51.771 52.037 0.121 0.000 0.845 332 A CB 0.228 19.264 19.000 0.059 0.000 1.125 332 A HN 0.500 nan 8.150 nan 0.000 0.517 333 I N 4.078 124.735 120.570 0.144 0.000 2.307 333 I HA 0.219 4.390 4.170 0.002 0.000 0.289 333 I C -0.361 175.836 176.117 0.134 0.000 1.021 333 I CA -0.152 61.242 61.300 0.158 0.000 1.224 333 I CB 0.752 38.883 38.000 0.220 0.000 1.376 333 I HN 0.504 nan 8.210 nan 0.000 0.470 334 L N 6.006 127.245 121.223 0.027 0.000 2.264 334 L HA 0.662 5.003 4.340 0.002 0.000 0.287 334 L C 0.464 177.409 176.870 0.124 0.000 1.039 334 L CA -0.453 54.297 54.840 -0.149 0.000 0.829 334 L CB 1.177 42.743 42.059 -0.821 0.000 1.211 334 L HN 0.857 nan 8.230 nan 0.000 0.427 335 G N 2.159 111.238 108.800 0.465 0.000 3.355 335 G HA2 -0.215 3.747 3.960 0.002 0.000 0.686 335 G HA3 -0.215 3.747 3.960 0.002 0.000 0.686 335 G C -0.800 174.378 174.900 0.462 0.000 1.097 335 G CA -0.601 44.887 45.100 0.647 0.000 0.881 335 G HN 0.536 nan 8.290 nan 0.000 0.550 336 F N 2.208 122.328 119.950 0.283 0.000 2.747 336 F HA 0.640 5.169 4.527 0.002 0.000 0.305 336 F C 1.834 177.746 175.800 0.186 0.000 1.065 336 F CA 1.256 59.364 58.000 0.181 0.000 1.230 336 F CB 0.298 39.364 39.000 0.110 0.000 1.027 336 F HN 1.014 nan 8.300 nan 0.000 0.607 337 A N 0.712 123.746 122.820 0.357 0.000 2.448 337 A HA 0.137 4.459 4.320 0.002 0.000 0.239 337 A C 0.857 178.489 177.584 0.080 0.000 1.080 337 A CA 0.195 52.367 52.037 0.225 0.000 0.779 337 A CB -0.551 18.580 19.000 0.219 0.000 1.026 337 A HN 0.563 nan 8.150 nan 0.000 0.499 338 F N -0.003 119.924 119.950 -0.038 0.000 2.502 338 F HA 0.216 4.744 4.527 0.003 0.000 0.298 338 F C 0.636 176.375 175.800 -0.100 0.000 1.111 338 F CA 0.716 58.673 58.000 -0.071 0.000 1.445 338 F CB -0.194 38.772 39.000 -0.058 0.000 1.081 338 F HN 0.608 nan 8.300 nan 0.000 0.558 339 K N 0.438 120.411 120.400 -0.712 0.000 2.571 339 K HA 0.330 4.651 4.320 0.002 0.000 0.289 339 K C -1.258 174.889 176.600 -0.755 0.000 1.028 339 K CA -1.217 54.667 56.287 -0.672 0.000 0.895 339 K CB 1.237 33.270 32.500 -0.778 0.000 1.534 339 K HN 0.135 nan 8.250 nan 0.000 0.421 340 K N 0.287 120.213 120.400 -0.789 0.000 2.180 340 K HA 0.140 4.462 4.320 0.002 0.000 0.251 340 K C -0.859 175.130 176.600 -1.018 0.000 1.014 340 K CA 0.172 55.710 56.287 -1.250 0.000 0.913 340 K CB 0.089 32.023 32.500 -0.944 0.000 1.008 340 K HN 0.658 nan 8.250 nan 0.000 0.490 341 D N -0.562 119.038 120.400 -1.335 0.000 2.800 341 D HA -0.147 4.494 4.640 0.002 0.000 0.232 341 D C -0.846 175.375 176.300 -0.132 0.000 1.137 341 D CA 1.713 55.480 54.000 -0.390 0.000 0.718 341 D CB -1.365 39.317 40.800 -0.196 0.000 1.084 341 D HN 0.765 nan 8.370 nan 0.000 0.432 342 T N -2.928 111.563 114.554 -0.104 0.000 2.840 342 T HA 0.586 4.937 4.350 0.002 0.000 0.317 342 T C 0.871 175.695 174.700 0.206 0.000 1.401 342 T CA 0.017 62.154 62.100 0.062 0.000 1.028 342 T CB 1.662 70.489 68.868 -0.070 0.000 1.317 342 T HN -0.049 nan 8.240 nan 0.000 0.495 343 G N 0.920 109.836 108.800 0.194 0.000 3.126 343 G HA2 0.181 4.143 3.960 0.002 0.000 0.224 343 G HA3 0.181 4.143 3.960 0.002 0.000 0.224 343 G C 0.232 175.246 174.900 0.189 0.000 1.142 343 G CA -0.074 45.141 45.100 0.191 0.000 0.759 343 G HN 0.683 nan 8.290 nan 0.000 0.550 344 D N 1.176 121.698 120.400 0.203 0.000 2.383 344 D HA 0.168 4.809 4.640 0.002 0.000 0.252 344 D C 1.519 178.016 176.300 0.329 0.000 1.166 344 D CA 0.367 54.513 54.000 0.243 0.000 0.879 344 D CB 1.401 42.385 40.800 0.306 0.000 1.164 344 D HN 0.107 nan 8.370 nan 0.000 0.462 345 T N 0.655 115.348 114.554 0.232 0.000 3.044 345 T HA 0.205 4.556 4.350 0.002 0.000 0.260 345 T C 0.898 175.648 174.700 0.084 0.000 1.019 345 T CA -0.458 61.769 62.100 0.212 0.000 0.921 345 T CB 0.049 69.078 68.868 0.268 0.000 1.053 345 T HN 0.228 nan 8.240 nan 0.000 0.533 346 R N 2.476 122.971 120.500 -0.008 0.000 2.502 346 R HA 0.088 4.430 4.340 0.002 0.000 0.292 346 R C 0.174 176.385 176.300 -0.149 0.000 0.998 346 R CA 0.087 56.121 56.100 -0.110 0.000 1.056 346 R CB 0.034 30.227 30.300 -0.179 0.000 0.939 346 R HN 0.271 nan 8.270 nan 0.000 0.411 347 E N -0.296 119.881 120.200 -0.038 0.000 2.660 347 E HA -0.238 4.114 4.350 0.002 0.000 0.260 347 E C -0.341 176.328 176.600 0.116 0.000 1.122 347 E CA 1.126 57.576 56.400 0.083 0.000 0.755 347 E CB -1.358 28.363 29.700 0.036 0.000 1.345 347 E HN 0.591 nan 8.360 nan 0.000 0.421 348 S N -0.458 115.274 115.700 0.053 0.000 2.549 348 S HA 0.194 4.665 4.470 0.002 0.000 0.283 348 S C 1.479 176.115 174.600 0.061 0.000 1.320 348 S CA 0.353 58.585 58.200 0.054 0.000 1.058 348 S CB 1.067 64.225 63.200 -0.071 0.000 0.882 348 S HN 0.189 nan 8.310 nan 0.000 0.498 349 S N 3.699 119.434 115.700 0.059 0.000 2.419 349 S HA -0.087 4.384 4.470 0.002 0.000 0.235 349 S C 2.052 176.668 174.600 0.028 0.000 1.019 349 S CA 1.397 59.641 58.200 0.074 0.000 0.982 349 S CB -0.302 62.887 63.200 -0.017 0.000 0.789 349 S HN 0.785 nan 8.310 nan 0.000 0.490 350 S N 1.629 117.247 115.700 -0.136 0.000 2.399 350 S HA 0.002 4.473 4.470 0.002 0.000 0.231 350 S C 1.700 176.096 174.600 -0.340 0.000 1.022 350 S CA 0.856 58.911 58.200 -0.243 0.000 0.983 350 S CB -0.354 62.574 63.200 -0.452 0.000 0.803 350 S HN 0.472 nan 8.310 nan 0.000 0.480 351 I N 0.013 120.300 120.570 -0.471 0.000 2.179 351 I HA -0.211 3.961 4.170 0.002 0.000 0.242 351 I C 1.995 177.927 176.117 -0.309 0.000 1.088 351 I CA 1.481 62.536 61.300 -0.408 0.000 1.357 351 I CB -0.364 37.332 38.000 -0.506 0.000 1.051 351 I HN 0.274 nan 8.210 nan 0.000 0.409 352 Y N -0.010 120.212 120.300 -0.130 0.000 2.286 352 Y HA -0.126 4.425 4.550 0.002 0.000 0.293 352 Y C 2.433 178.298 175.900 -0.058 0.000 1.124 352 Y CA 0.712 58.721 58.100 -0.153 0.000 1.178 352 Y CB -0.195 38.194 38.460 -0.120 0.000 1.010 352 Y HN 0.023 nan 8.280 nan 0.000 0.536 353 I N -0.647 120.056 120.570 0.222 0.000 2.226 353 I HA -0.274 3.897 4.170 0.002 0.000 0.245 353 I C 2.284 178.508 176.117 0.179 0.000 1.100 353 I CA 1.316 62.781 61.300 0.274 0.000 1.374 353 I CB -1.471 36.686 38.000 0.261 0.000 1.057 353 I HN 0.112 nan 8.210 nan 0.000 0.413 354 S N 0.647 116.415 115.700 0.114 0.000 2.368 354 S HA -0.181 4.291 4.470 0.002 0.000 0.225 354 S C 1.966 176.605 174.600 0.064 0.000 1.030 354 S CA 1.246 59.516 58.200 0.116 0.000 0.999 354 S CB -0.155 63.156 63.200 0.186 0.000 0.844 354 S HN 0.428 nan 8.310 nan 0.000 0.459 355 K N -0.027 120.359 120.400 -0.023 0.000 2.057 355 K HA -0.085 4.237 4.320 0.002 0.000 0.207 355 K C 1.881 178.455 176.600 -0.043 0.000 1.049 355 K CA 1.381 57.617 56.287 -0.086 0.000 0.931 355 K CB -0.306 32.059 32.500 -0.224 0.000 0.714 355 K HN 0.446 nan 8.250 nan 0.000 0.440 356 Y N 1.004 121.323 120.300 0.032 0.000 2.224 356 Y HA -0.209 4.342 4.550 0.003 0.000 0.289 356 Y C 2.107 178.001 175.900 -0.010 0.000 1.146 356 Y CA 0.765 58.873 58.100 0.013 0.000 1.182 356 Y CB -0.055 38.407 38.460 0.003 0.000 0.983 356 Y HN -0.010 nan 8.280 nan 0.000 0.524 357 L N -1.031 120.280 121.223 0.146 0.000 2.109 357 L HA -0.215 4.126 4.340 0.002 0.000 0.207 357 L C 2.255 179.157 176.870 0.053 0.000 1.086 357 L CA 1.005 55.882 54.840 0.062 0.000 0.760 357 L CB -0.443 41.641 42.059 0.042 0.000 0.910 357 L HN 0.329 nan 8.230 nan 0.000 0.437 358 M N -0.363 119.276 119.600 0.065 0.000 2.159 358 M HA -0.237 4.244 4.480 0.002 0.000 0.263 358 M C 1.678 178.011 176.300 0.056 0.000 1.063 358 M CA 1.663 57.000 55.300 0.061 0.000 1.110 358 M CB -0.439 32.196 32.600 0.059 0.000 1.374 358 M HN 0.120 nan 8.290 nan 0.000 0.411 359 D N 0.262 120.699 120.400 0.062 0.000 2.350 359 D HA -0.114 4.527 4.640 0.002 0.000 0.216 359 D C 1.476 177.803 176.300 0.046 0.000 0.968 359 D CA 0.855 54.893 54.000 0.063 0.000 0.894 359 D CB 0.191 41.041 40.800 0.084 0.000 0.909 359 D HN 0.237 nan 8.370 nan 0.000 0.520 360 E N -0.805 119.415 120.200 0.033 0.000 2.474 360 E HA 0.181 4.533 4.350 0.002 0.000 0.195 360 E C 1.303 177.893 176.600 -0.016 0.000 1.039 360 E CA 0.500 56.900 56.400 0.000 0.000 0.881 360 E CB 0.522 30.207 29.700 -0.024 0.000 0.970 360 E HN 0.285 nan 8.360 nan 0.000 0.486 361 G N 1.671 110.472 108.800 0.001 0.000 2.137 361 G HA2 -0.287 3.674 3.960 0.002 0.000 0.237 361 G HA3 -0.287 3.674 3.960 0.002 0.000 0.237 361 G C 0.472 175.344 174.900 -0.047 0.000 1.002 361 G CA 0.213 45.308 45.100 -0.008 0.000 0.702 361 G HN 0.478 nan 8.290 nan 0.000 0.515 362 A N -0.205 122.604 122.820 -0.018 0.000 2.386 362 A HA 0.607 4.929 4.320 0.002 0.000 0.248 362 A C 0.259 177.907 177.584 0.106 0.000 1.082 362 A CA -0.032 51.991 52.037 -0.023 0.000 0.789 362 A CB 0.243 19.245 19.000 0.004 0.000 1.025 362 A HN 0.626 nan 8.150 nan 0.000 0.490 363 H N 1.538 120.649 119.070 0.068 0.000 2.741 363 H HA 0.340 4.897 4.556 0.002 0.000 0.282 363 H C -0.665 174.776 175.328 0.187 0.000 1.122 363 H CA -0.516 55.600 56.048 0.114 0.000 1.293 363 H CB 0.387 30.244 29.762 0.159 0.000 1.415 363 H HN 0.466 nan 8.280 nan 0.000 0.472 364 L N 4.265 125.622 121.223 0.224 0.000 2.326 364 L HA 0.237 4.578 4.340 0.002 0.000 0.278 364 L C 0.320 177.264 176.870 0.123 0.000 1.092 364 L CA -0.272 54.681 54.840 0.189 0.000 0.810 364 L CB 0.698 42.830 42.059 0.121 0.000 1.153 364 L HN 0.636 nan 8.230 nan 0.000 0.439 365 H N 4.945 124.065 119.070 0.083 0.000 2.708 365 H HA 0.455 5.012 4.556 0.002 0.000 0.320 365 H C -0.658 174.717 175.328 0.077 0.000 0.991 365 H CA -0.500 55.587 56.048 0.065 0.000 1.243 365 H CB 1.904 31.705 29.762 0.066 0.000 1.446 365 H HN 0.428 nan 8.280 nan 0.000 0.502 366 I N 3.956 124.593 120.570 0.112 0.000 2.354 366 I HA 0.137 4.308 4.170 0.002 0.000 0.292 366 I C -0.859 175.337 176.117 0.132 0.000 0.989 366 I CA -0.784 60.581 61.300 0.109 0.000 1.188 366 I CB 1.270 39.268 38.000 -0.002 0.000 1.342 366 I HN 0.461 nan 8.210 nan 0.000 0.457 367 Y N 6.360 126.691 120.300 0.052 0.000 2.361 367 Y HA 0.480 5.032 4.550 0.002 0.000 0.337 367 Y C -1.229 174.733 175.900 0.104 0.000 0.965 367 Y CA -0.646 57.476 58.100 0.038 0.000 1.091 367 Y CB 1.360 39.829 38.460 0.016 0.000 1.182 367 Y HN 0.520 nan 8.280 nan 0.000 0.450 368 D N 7.651 127.579 120.400 -0.786 0.000 2.934 368 D HA 0.280 4.922 4.640 0.002 0.000 0.230 368 D C -2.343 173.280 176.300 -1.128 0.000 1.204 368 D CA -1.949 51.634 54.000 -0.696 0.000 0.873 368 D CB 3.266 43.999 40.800 -0.112 0.000 1.645 368 D HN 0.363 nan 8.370 nan 0.000 0.502 369 P HA 0.016 nan 4.420 nan 0.000 0.237 369 P C 0.645 177.589 177.300 -0.594 0.000 1.178 369 P CA 0.711 63.291 63.100 -0.867 0.000 0.766 369 P CB 0.762 31.904 31.700 -0.930 0.000 0.876 370 K N -1.285 118.826 120.400 -0.482 0.000 2.548 370 K HA 0.153 4.474 4.320 0.002 0.000 0.209 370 K C 0.094 176.663 176.600 -0.052 0.000 1.420 370 K CA 0.220 56.403 56.287 -0.174 0.000 0.985 370 K CB 0.535 33.049 32.500 0.023 0.000 1.249 370 K HN -0.231 nan 8.250 nan 0.000 0.557 371 V N 4.846 124.752 119.914 -0.014 0.000 2.485 371 V HA 0.152 4.274 4.120 0.002 0.000 0.287 371 V C -2.215 173.846 176.094 -0.055 0.000 1.022 371 V CA -1.276 61.042 62.300 0.030 0.000 1.067 371 V CB 0.356 32.250 31.823 0.117 0.000 0.967 371 V HN 0.189 nan 8.190 nan 0.000 0.479 372 P HA 0.147 nan 4.420 nan 0.000 0.268 372 P C 0.728 177.974 177.300 -0.091 0.000 1.205 372 P CA -0.425 62.636 63.100 -0.064 0.000 0.771 372 P CB 0.459 32.134 31.700 -0.042 0.000 0.858 373 R N 2.108 122.548 120.500 -0.100 0.000 2.120 373 R HA -0.198 4.144 4.340 0.002 0.000 0.234 373 R C 1.048 177.278 176.300 -0.116 0.000 1.123 373 R CA 1.641 57.667 56.100 -0.124 0.000 0.975 373 R CB -0.833 29.407 30.300 -0.100 0.000 0.866 373 R HN 0.313 nan 8.270 nan 0.000 0.446 374 E N 1.008 121.160 120.200 -0.080 0.000 2.110 374 E HA -0.242 4.109 4.350 0.002 0.000 0.193 374 E C 2.007 178.570 176.600 -0.062 0.000 0.988 374 E CA 1.462 57.824 56.400 -0.063 0.000 0.804 374 E CB -0.173 29.500 29.700 -0.044 0.000 0.745 374 E HN 0.364 nan 8.360 nan 0.000 0.458 375 Q N 0.664 120.430 119.800 -0.057 0.000 2.119 375 Q HA -0.047 4.294 4.340 0.002 0.000 0.201 375 Q C 1.924 177.888 176.000 -0.060 0.000 0.972 375 Q CA 1.275 57.061 55.803 -0.029 0.000 0.847 375 Q CB -0.137 28.607 28.738 0.011 0.000 0.903 375 Q HN 0.380 nan 8.270 nan 0.000 0.433 376 I N -0.741 119.714 120.570 -0.191 0.000 2.226 376 I HA -0.260 3.912 4.170 0.002 0.000 0.245 376 I C 1.989 177.963 176.117 -0.238 0.000 1.100 376 I CA 0.844 61.889 61.300 -0.425 0.000 1.374 376 I CB -0.307 37.284 38.000 -0.682 0.000 1.057 376 I HN 0.060 nan 8.210 nan 0.000 0.413 377 V N 0.374 120.194 119.914 -0.157 0.000 2.295 377 V HA -0.226 3.896 4.120 0.002 0.000 0.246 377 V C 2.446 178.509 176.094 -0.051 0.000 1.049 377 V CA 1.507 63.749 62.300 -0.096 0.000 1.024 377 V CB -0.348 31.429 31.823 -0.078 0.000 0.648 377 V HN 0.228 nan 8.190 nan 0.000 0.447 378 V N 0.204 120.095 119.914 -0.038 0.000 2.295 378 V HA -0.258 3.864 4.120 0.002 0.000 0.246 378 V C 2.291 178.382 176.094 -0.004 0.000 1.049 378 V CA 2.213 64.504 62.300 -0.015 0.000 1.024 378 V CB -0.705 31.113 31.823 -0.008 0.000 0.648 378 V HN 0.557 nan 8.190 nan 0.000 0.447 379 D N 0.122 120.534 120.400 0.020 0.000 2.144 379 D HA -0.100 4.542 4.640 0.002 0.000 0.199 379 D C 1.807 178.119 176.300 0.020 0.000 0.984 379 D CA 1.213 55.244 54.000 0.053 0.000 0.834 379 D CB -0.138 40.790 40.800 0.214 0.000 0.955 379 D HN 0.357 nan 8.370 nan 0.000 0.465 380 L N 0.145 121.387 121.223 0.030 0.000 2.611 380 L HA 0.110 4.452 4.340 0.002 0.000 0.229 380 L C 0.568 177.441 176.870 0.004 0.000 1.137 380 L CA -0.009 54.839 54.840 0.014 0.000 0.901 380 L CB 0.184 42.264 42.059 0.033 0.000 1.098 380 L HN -0.222 nan 8.230 nan 0.000 0.456 381 S N -1.835 113.866 115.700 0.001 0.000 2.617 381 S HA 0.362 4.833 4.470 0.002 0.000 0.283 381 S C -0.375 174.246 174.600 0.035 0.000 1.189 381 S CA -0.536 57.689 58.200 0.043 0.000 1.036 381 S CB 0.967 64.184 63.200 0.028 0.000 1.014 381 S HN 0.141 nan 8.310 nan 0.000 0.522 382 H N 2.394 121.452 119.070 -0.020 0.000 2.722 382 H HA 0.307 4.864 4.556 0.002 0.000 0.328 382 H C -1.370 173.951 175.328 -0.011 0.000 1.067 382 H CA -0.890 55.148 56.048 -0.017 0.000 1.447 382 H CB 0.038 29.793 29.762 -0.012 0.000 1.469 382 H HN 0.395 nan 8.280 nan 0.000 0.544 389 D N 0.360 120.740 120.400 -0.034 0.000 2.123 389 D HA -0.069 4.572 4.640 0.002 0.000 0.200 389 D C 1.601 177.888 176.300 -0.022 0.000 0.976 389 D CA 1.481 55.461 54.000 -0.033 0.000 0.831 389 D CB 0.380 41.153 40.800 -0.045 0.000 0.974 389 D HN 0.307 nan 8.370 nan 0.000 0.469 390 Q N -0.237 119.550 119.800 -0.021 0.000 2.045 390 Q HA -0.155 4.186 4.340 0.002 0.000 0.206 390 Q C 2.325 178.335 176.000 0.016 0.000 0.991 390 Q CA 1.527 57.335 55.803 0.008 0.000 0.851 390 Q CB -0.083 28.675 28.738 0.033 0.000 0.911 390 Q HN 0.244 nan 8.270 nan 0.000 0.418 391 V N 0.113 120.036 119.914 0.016 0.000 2.332 391 V HA -0.278 3.843 4.120 0.002 0.000 0.248 391 V C 2.353 178.429 176.094 -0.029 0.000 1.055 391 V CA 2.000 64.298 62.300 -0.003 0.000 1.038 391 V CB -0.717 31.102 31.823 -0.006 0.000 0.651 391 V HN 0.358 nan 8.190 nan 0.000 0.450 392 S N -0.604 115.079 115.700 -0.028 0.000 2.356 392 S HA -0.212 4.260 4.470 0.002 0.000 0.223 392 S C 2.191 176.759 174.600 -0.053 0.000 1.032 392 S CA 1.713 59.887 58.200 -0.042 0.000 1.005 392 S CB -0.205 62.976 63.200 -0.033 0.000 0.867 392 S HN 0.557 nan 8.310 nan 0.000 0.449 393 R N -0.007 120.473 120.500 -0.034 0.000 2.081 393 R HA 0.105 4.447 4.340 0.002 0.000 0.235 393 R C 1.958 178.221 176.300 -0.061 0.000 1.131 393 R CA 1.542 57.623 56.100 -0.033 0.000 0.960 393 R CB -0.175 30.134 30.300 0.015 0.000 0.856 393 R HN 0.409 nan 8.270 nan 0.000 0.436 394 L N -0.585 120.629 121.223 -0.015 0.000 2.672 394 L HA 0.228 4.569 4.340 0.002 0.000 0.236 394 L C -0.244 176.621 176.870 -0.008 0.000 1.092 394 L CA -0.177 54.695 54.840 0.053 0.000 0.887 394 L CB 1.072 43.197 42.059 0.111 0.000 1.168 394 L HN -0.127 nan 8.230 nan 0.000 0.502 395 V N 0.216 120.089 119.914 -0.069 0.000 2.384 395 V HA 0.382 4.504 4.120 0.002 0.000 0.287 395 V C -0.237 175.744 176.094 -0.188 0.000 1.020 395 V CA -0.262 61.977 62.300 -0.101 0.000 0.850 395 V CB 1.658 33.440 31.823 -0.069 0.000 0.987 395 V HN 0.060 nan 8.190 nan 0.000 0.436 396 T N 5.960 120.334 114.554 -0.300 0.000 2.829 396 T HA 0.582 4.933 4.350 0.002 0.000 0.280 396 T C -0.446 174.116 174.700 -0.229 0.000 0.999 396 T CA -0.396 61.494 62.100 -0.350 0.000 0.983 396 T CB 1.375 69.796 68.868 -0.744 0.000 0.968 396 T HN 0.289 nan 8.240 nan 0.000 0.446 397 I N 3.082 123.566 120.570 -0.144 0.000 2.304 397 I HA 0.317 4.489 4.170 0.002 0.000 0.291 397 I C 0.640 176.748 176.117 -0.016 0.000 1.018 397 I CA -0.464 60.783 61.300 -0.088 0.000 1.260 397 I CB 0.686 38.622 38.000 -0.107 0.000 1.390 397 I HN 0.545 nan 8.210 nan 0.000 0.475 398 S N 4.893 120.631 115.700 0.063 0.000 2.586 398 S HA 0.408 4.879 4.470 0.002 0.000 0.274 398 S C 1.252 175.959 174.600 0.180 0.000 1.281 398 S CA -0.462 57.818 58.200 0.134 0.000 1.035 398 S CB 1.610 64.922 63.200 0.187 0.000 0.962 398 S HN 0.748 nan 8.310 nan 0.000 0.512 399 K N 0.743 121.228 120.400 0.142 0.000 2.356 399 K HA 0.177 4.499 4.320 0.002 0.000 0.195 399 K C 0.142 176.856 176.600 0.189 0.000 1.037 399 K CA 1.307 57.684 56.287 0.150 0.000 1.014 399 K CB -0.594 31.951 32.500 0.075 0.000 0.815 399 K HN 0.917 nan 8.250 nan 0.000 0.507 400 D N -3.916 116.518 120.400 0.057 0.000 2.583 400 D HA 0.328 4.970 4.640 0.002 0.000 0.248 400 D C -2.547 173.462 176.300 -0.485 0.000 1.209 400 D CA -1.457 52.373 54.000 -0.284 0.000 0.848 400 D CB 2.041 42.776 40.800 -0.108 0.000 1.431 400 D HN -0.164 nan 8.370 nan 0.000 0.436 401 P HA -0.053 nan 4.420 nan 0.000 0.223 401 P C 0.631 177.651 177.300 -0.465 0.000 1.151 401 P CA 0.928 63.613 63.100 -0.691 0.000 0.787 401 P CB -0.095 31.115 31.700 -0.817 0.000 0.788 402 Y N 0.293 120.475 120.300 -0.196 0.000 2.314 402 Y HA -0.058 4.494 4.550 0.002 0.000 0.293 402 Y C 2.476 178.330 175.900 -0.077 0.000 1.129 402 Y CA 0.973 59.002 58.100 -0.119 0.000 1.201 402 Y CB -0.980 37.416 38.460 -0.106 0.000 0.999 402 Y HN 0.015 nan 8.280 nan 0.000 0.541 403 E N 0.109 120.348 120.200 0.063 0.000 2.058 403 E HA -0.244 4.108 4.350 0.002 0.000 0.194 403 E C 2.417 179.031 176.600 0.023 0.000 0.997 403 E CA 1.081 57.510 56.400 0.049 0.000 0.801 403 E CB -0.240 29.500 29.700 0.067 0.000 0.746 403 E HN 0.459 nan 8.360 nan 0.000 0.450 404 A N 0.290 123.121 122.820 0.018 0.000 1.902 404 A HA -0.196 4.125 4.320 0.002 0.000 0.217 404 A C 2.272 179.840 177.584 -0.027 0.000 1.181 404 A CA 1.352 53.417 52.037 0.047 0.000 0.623 404 A CB -0.535 18.504 19.000 0.064 0.000 0.818 404 A HN 0.405 nan 8.150 nan 0.000 0.443 405 C N -0.089 119.189 119.300 -0.036 0.000 2.618 405 C HA 0.115 4.576 4.460 0.002 0.000 0.264 405 C C 0.861 175.853 174.990 0.002 0.000 1.334 405 C CA -0.541 58.473 59.018 -0.008 0.000 1.731 405 C CB -1.233 26.506 27.740 -0.001 0.000 1.852 405 C HN 0.558 nan 8.230 nan 0.000 0.566 406 D N 0.626 121.018 120.400 -0.014 0.000 2.363 406 D HA 0.337 4.979 4.640 0.002 0.000 0.263 406 D C 1.254 177.528 176.300 -0.043 0.000 1.258 406 D CA 1.492 55.487 54.000 -0.008 0.000 0.907 406 D CB 0.078 40.877 40.800 -0.001 0.000 1.107 406 D HN 0.513 nan 8.370 nan 0.000 0.495 407 G N 2.749 111.535 108.800 -0.022 0.000 2.148 407 G HA2 -0.164 3.798 3.960 0.002 0.000 0.254 407 G HA3 -0.164 3.798 3.960 0.002 0.000 0.254 407 G C 0.471 175.353 174.900 -0.029 0.000 0.981 407 G CA 0.338 45.419 45.100 -0.033 0.000 0.670 407 G HN 0.881 nan 8.290 nan 0.000 0.528 408 A N -0.548 122.268 122.820 -0.008 0.000 2.322 408 A HA 0.702 5.023 4.320 0.002 0.000 0.269 408 A C 1.050 178.672 177.584 0.064 0.000 1.094 408 A CA 0.362 52.436 52.037 0.062 0.000 0.807 408 A CB 0.321 19.362 19.000 0.069 0.000 1.047 408 A HN 0.444 nan 8.150 nan 0.000 0.487 409 H N 0.568 119.687 119.070 0.081 0.000 2.448 409 H HA 0.278 4.836 4.556 0.002 0.000 0.292 409 H C 0.758 176.212 175.328 0.209 0.000 1.035 409 H CA 1.278 57.402 56.048 0.126 0.000 1.349 409 H CB 0.463 30.284 29.762 0.097 0.000 1.425 409 H HN 0.748 nan 8.280 nan 0.000 0.539 410 A N 0.912 123.918 122.820 0.310 0.000 2.539 410 A HA 0.520 4.842 4.320 0.002 0.000 0.296 410 A C -1.081 176.630 177.584 0.212 0.000 1.073 410 A CA -0.523 51.698 52.037 0.307 0.000 0.700 410 A CB 1.941 21.159 19.000 0.362 0.000 1.296 410 A HN -0.022 nan 8.150 nan 0.000 0.405 411 V N 1.475 121.496 119.914 0.178 0.000 2.384 411 V HA 0.526 4.647 4.120 0.002 0.000 0.287 411 V C -0.612 175.571 176.094 0.149 0.000 1.020 411 V CA -0.486 61.878 62.300 0.107 0.000 0.850 411 V CB 1.423 33.265 31.823 0.032 0.000 0.987 411 V HN 0.651 nan 8.190 nan 0.000 0.436 412 V N 6.578 126.582 119.914 0.150 0.000 2.376 412 V HA 0.476 4.598 4.120 0.002 0.000 0.287 412 V C -0.156 176.044 176.094 0.177 0.000 1.015 412 V CA -0.351 62.086 62.300 0.228 0.000 0.834 412 V CB 1.587 33.531 31.823 0.201 0.000 1.001 412 V HN 0.691 nan 8.190 nan 0.000 0.428 413 I N 4.098 124.784 120.570 0.193 0.000 2.315 413 I HA 0.257 4.428 4.170 0.002 0.000 0.291 413 I C 0.569 176.794 176.117 0.179 0.000 1.006 413 I CA -0.005 61.370 61.300 0.126 0.000 1.265 413 I CB 1.229 39.295 38.000 0.110 0.000 1.387 413 I HN 0.668 nan 8.210 nan 0.000 0.475 414 C N 3.010 122.417 119.300 0.178 0.000 3.364 414 C HA 0.200 4.662 4.460 0.002 0.000 0.340 414 C C 0.862 175.913 174.990 0.101 0.000 1.336 414 C CA 0.166 59.249 59.018 0.109 0.000 1.778 414 C CB 0.042 27.853 27.740 0.118 0.000 2.398 414 C HN 0.737 nan 8.230 nan 0.000 0.667 415 T N 1.742 116.434 114.554 0.230 0.000 2.886 415 T HA 0.212 4.563 4.350 0.002 0.000 0.292 415 T C 0.187 175.009 174.700 0.203 0.000 1.012 415 T CA -0.175 62.018 62.100 0.155 0.000 0.982 415 T CB 1.383 70.369 68.868 0.198 0.000 1.018 415 T HN 0.336 nan 8.240 nan 0.000 0.451 416 E N 1.823 121.996 120.200 -0.045 0.000 2.330 416 E HA -0.023 4.329 4.350 0.002 0.000 0.210 416 E C -0.834 175.706 176.600 -0.100 0.000 1.256 416 E CA -0.546 55.845 56.400 -0.016 0.000 1.346 416 E CB -0.277 29.376 29.700 -0.078 0.000 1.308 416 E HN 0.624 nan 8.360 nan 0.000 0.441 417 W N 1.648 122.828 121.300 -0.199 0.000 2.295 417 W HA 0.017 4.678 4.660 0.002 0.000 0.335 417 W C 1.182 177.478 176.519 -0.372 0.000 1.351 417 W CA -0.248 56.844 57.345 -0.422 0.000 1.273 417 W CB 0.569 29.526 29.460 -0.838 0.000 1.214 417 W HN 0.112 nan 8.180 nan 0.000 0.563 418 D N 2.919 123.337 120.400 0.030 0.000 2.182 418 D HA -0.233 4.409 4.640 0.002 0.000 0.201 418 D C 2.193 178.511 176.300 0.029 0.000 0.986 418 D CA 1.933 55.953 54.000 0.033 0.000 0.847 418 D CB -0.183 40.643 40.800 0.044 0.000 0.942 418 D HN 0.569 nan 8.370 nan 0.000 0.467 419 M N -1.163 118.413 119.600 -0.040 0.000 2.279 419 M HA -0.101 4.380 4.480 0.002 0.000 0.264 419 M C 1.574 177.943 176.300 0.116 0.000 1.062 419 M CA 1.241 56.535 55.300 -0.009 0.000 1.099 419 M CB -0.539 32.023 32.600 -0.064 0.000 1.394 419 M HN -0.213 nan 8.290 nan 0.000 0.426 420 F N 2.518 122.560 119.950 0.153 0.000 2.293 420 F HA -0.044 4.484 4.527 0.002 0.000 0.300 420 F C 2.350 178.270 175.800 0.198 0.000 1.086 420 F CA 1.145 59.231 58.000 0.144 0.000 1.375 420 F CB -1.016 38.097 39.000 0.189 0.000 1.045 420 F HN 0.365 nan 8.300 nan 0.000 0.516 421 K N -0.269 120.331 120.400 0.334 0.000 2.365 421 K HA -0.062 4.259 4.320 0.002 0.000 0.199 421 K C 0.926 177.688 176.600 0.270 0.000 1.045 421 K CA 1.129 57.585 56.287 0.281 0.000 0.962 421 K CB -0.210 32.395 32.500 0.176 0.000 0.759 421 K HN 0.098 nan 8.250 nan 0.000 0.469 422 E N 1.143 121.467 120.200 0.206 0.000 2.474 422 E HA 0.151 4.502 4.350 0.002 0.000 0.195 422 E C 0.476 177.144 176.600 0.113 0.000 1.039 422 E CA -0.033 56.456 56.400 0.149 0.000 0.881 422 E CB 0.066 29.828 29.700 0.105 0.000 0.970 422 E HN 0.320 nan 8.360 nan 0.000 0.486 423 L N 1.555 122.805 121.223 0.044 0.000 2.482 423 L HA 0.021 4.363 4.340 0.002 0.000 0.273 423 L C 0.835 177.626 176.870 -0.130 0.000 1.228 423 L CA -0.103 54.639 54.840 -0.164 0.000 0.827 423 L CB 0.240 41.942 42.059 -0.596 0.000 1.099 423 L HN -0.154 nan 8.230 nan 0.000 0.494 424 D N 0.563 120.989 120.400 0.044 0.000 2.435 424 D HA 0.032 4.674 4.640 0.002 0.000 0.230 424 D C 0.547 176.891 176.300 0.074 0.000 1.215 424 D CA 0.192 54.252 54.000 0.100 0.000 0.947 424 D CB 0.232 41.093 40.800 0.102 0.000 1.048 424 D HN 0.274 nan 8.370 nan 0.000 0.512 425 Y N 1.441 121.861 120.300 0.200 0.000 2.439 425 Y HA -0.046 4.506 4.550 0.003 0.000 0.292 425 Y C 2.251 178.368 175.900 0.362 0.000 1.130 425 Y CA 0.582 58.837 58.100 0.259 0.000 1.254 425 Y CB 0.255 38.817 38.460 0.170 0.000 1.000 425 Y HN 0.404 nan 8.280 nan 0.000 0.554 426 E N 0.486 120.895 120.200 0.349 0.000 2.051 426 E HA -0.244 4.108 4.350 0.002 0.000 0.192 426 E C 2.386 179.080 176.600 0.156 0.000 0.991 426 E CA 1.081 57.611 56.400 0.216 0.000 0.799 426 E CB -0.030 29.740 29.700 0.117 0.000 0.748 426 E HN 0.313 nan 8.360 nan 0.000 0.449 427 R N 0.493 121.073 120.500 0.133 0.000 2.073 427 R HA -0.148 4.194 4.340 0.002 0.000 0.234 427 R C 2.305 178.695 176.300 0.150 0.000 1.134 427 R CA 1.565 57.714 56.100 0.080 0.000 0.952 427 R CB -0.348 29.955 30.300 0.004 0.000 0.850 427 R HN 0.208 nan 8.270 nan 0.000 0.433 428 I N 0.479 121.198 120.570 0.249 0.000 2.163 428 I HA -0.334 3.838 4.170 0.002 0.000 0.243 428 I C 2.695 178.989 176.117 0.295 0.000 1.085 428 I CA 1.530 62.997 61.300 0.279 0.000 1.347 428 I CB -0.581 37.587 38.000 0.281 0.000 1.044 428 I HN 0.381 nan 8.210 nan 0.000 0.408 429 H N 1.896 121.075 119.070 0.182 0.000 2.319 429 H HA -0.193 4.364 4.556 0.002 0.000 0.299 429 H C 2.127 177.380 175.328 -0.125 0.000 1.092 429 H CA 1.843 57.796 56.048 -0.159 0.000 1.302 429 H CB -0.111 29.386 29.762 -0.443 0.000 1.373 429 H HN 0.186 nan 8.280 nan 0.000 0.497 430 K N 0.158 120.603 120.400 0.076 0.000 2.074 430 K HA -0.123 4.199 4.320 0.002 0.000 0.209 430 K C 1.983 178.595 176.600 0.020 0.000 1.048 430 K CA 1.732 58.007 56.287 -0.019 0.000 0.926 430 K CB 0.098 32.573 32.500 -0.042 0.000 0.713 430 K HN 0.255 nan 8.250 nan 0.000 0.444 431 K N -0.385 120.044 120.400 0.047 0.000 2.358 431 K HA 0.170 4.491 4.320 0.002 0.000 0.197 431 K C 0.222 176.835 176.600 0.022 0.000 1.025 431 K CA -0.101 56.202 56.287 0.026 0.000 1.104 431 K CB 0.420 32.935 32.500 0.026 0.000 0.855 431 K HN 0.133 nan 8.250 nan 0.000 0.531 432 M N 1.483 121.106 119.600 0.039 0.000 2.255 432 M HA 0.190 4.671 4.480 0.002 0.000 0.336 432 M C 0.165 176.430 176.300 -0.058 0.000 1.135 432 M CA -0.352 54.947 55.300 -0.001 0.000 1.145 432 M CB 0.793 33.403 32.600 0.017 0.000 1.473 432 M HN -0.055 nan 8.290 nan 0.000 0.462 433 L N 2.798 123.936 121.223 -0.141 0.000 2.452 433 L HA 0.164 4.506 4.340 0.002 0.000 0.267 433 L C 0.164 176.935 176.870 -0.165 0.000 1.188 433 L CA -0.089 54.625 54.840 -0.210 0.000 0.821 433 L CB 0.164 41.930 42.059 -0.487 0.000 1.102 433 L HN 0.498 nan 8.230 nan 0.000 0.470 434 K N 2.485 122.822 120.400 -0.106 0.000 2.259 434 K HA 0.514 4.835 4.320 0.002 0.000 0.252 434 K C -2.245 174.350 176.600 -0.008 0.000 0.936 434 K CA -1.745 54.493 56.287 -0.082 0.000 0.810 434 K CB 1.075 33.543 32.500 -0.053 0.000 1.143 434 K HN 0.370 nan 8.250 nan 0.000 0.427 435 P HA 0.252 nan 4.420 nan 0.000 0.275 435 P C -1.032 176.099 177.300 -0.282 0.000 1.227 435 P CA -0.489 62.492 63.100 -0.197 0.000 0.781 435 P CB 0.776 32.322 31.700 -0.257 0.000 0.906 436 A N 2.968 125.532 122.820 -0.428 0.000 2.276 436 A HA 0.629 4.950 4.320 0.002 0.000 0.316 436 A C -0.795 176.578 177.584 -0.352 0.000 1.229 436 A CA -0.517 51.348 52.037 -0.286 0.000 0.851 436 A CB -0.025 18.708 19.000 -0.444 0.000 1.165 436 A HN 0.442 nan 8.150 nan 0.000 0.513 437 F N 1.380 121.327 119.950 -0.006 0.000 2.508 437 F HA 0.619 5.148 4.527 0.002 0.000 0.325 437 F C 0.096 175.734 175.800 -0.268 0.000 1.090 437 F CA -0.495 57.387 58.000 -0.198 0.000 0.945 437 F CB 2.048 40.892 39.000 -0.260 0.000 1.156 437 F HN 0.340 nan 8.300 nan 0.000 0.463 438 I N 3.136 123.504 120.570 -0.338 0.000 2.406 438 I HA 0.337 4.509 4.170 0.002 0.000 0.290 438 I C -1.321 174.473 176.117 -0.539 0.000 0.999 438 I CA -0.550 60.522 61.300 -0.380 0.000 1.124 438 I CB 1.435 39.128 38.000 -0.512 0.000 1.289 438 I HN 0.368 nan 8.210 nan 0.000 0.441 439 F N 3.931 123.885 119.950 0.006 0.000 2.347 439 F HA 0.268 4.796 4.527 0.003 0.000 0.366 439 F C 0.197 176.124 175.800 0.211 0.000 1.107 439 F CA -0.783 57.255 58.000 0.064 0.000 1.058 439 F CB 0.945 39.878 39.000 -0.112 0.000 1.236 439 F HN 0.345 nan 8.300 nan 0.000 0.456 440 D N 2.641 123.223 120.400 0.304 0.000 2.411 440 D HA 0.218 4.859 4.640 0.002 0.000 0.225 440 D C 1.064 177.497 176.300 0.222 0.000 1.156 440 D CA -0.130 54.004 54.000 0.223 0.000 0.874 440 D CB 1.449 42.320 40.800 0.118 0.000 1.034 440 D HN 0.711 nan 8.370 nan 0.000 0.502 441 G N 3.363 112.220 108.800 0.095 0.000 2.920 441 G HA2 -0.070 3.891 3.960 0.002 0.000 0.208 441 G HA3 -0.070 3.891 3.960 0.002 0.000 0.208 441 G C 1.116 175.889 174.900 -0.211 0.000 1.159 441 G CA -0.083 44.787 45.100 -0.382 0.000 0.784 441 G HN 0.342 nan 8.290 nan 0.000 0.535 442 R N -0.434 120.038 120.500 -0.047 0.000 2.541 442 R HA 0.173 4.515 4.340 0.002 0.000 0.332 442 R C 0.473 176.775 176.300 0.004 0.000 0.951 442 R CA -0.484 55.599 56.100 -0.030 0.000 1.136 442 R CB 0.343 30.647 30.300 0.006 0.000 1.449 442 R HN 0.129 nan 8.270 nan 0.000 0.531 443 R N 0.257 120.777 120.500 0.033 0.000 3.758 443 R HA -0.109 4.232 4.340 0.002 0.000 0.299 443 R C 1.150 177.482 176.300 0.052 0.000 1.182 443 R CA 1.015 57.142 56.100 0.044 0.000 0.809 443 R CB -2.947 27.360 30.300 0.012 0.000 1.249 443 R HN 0.263 nan 8.270 nan 0.000 0.497 444 V N -3.175 116.786 119.914 0.079 0.000 2.719 444 V HA -0.012 4.110 4.120 0.002 0.000 0.252 444 V C 1.916 178.067 176.094 0.095 0.000 1.065 444 V CA 1.390 63.746 62.300 0.094 0.000 1.086 444 V CB -0.252 31.662 31.823 0.152 0.000 0.700 444 V HN 0.285 nan 8.190 nan 0.000 0.467 445 L N 0.433 121.713 121.223 0.094 0.000 2.653 445 L HA 0.326 4.668 4.340 0.002 0.000 0.231 445 L C 0.104 177.048 176.870 0.124 0.000 1.153 445 L CA -0.317 54.571 54.840 0.080 0.000 0.933 445 L CB -0.584 41.468 42.059 -0.011 0.000 1.175 445 L HN 0.234 nan 8.230 nan 0.000 0.473 446 D N 1.189 121.624 120.400 0.059 0.000 2.548 446 D HA 0.198 4.839 4.640 0.002 0.000 0.231 446 D C 1.355 177.642 176.300 -0.022 0.000 1.142 446 D CA 1.625 55.594 54.000 -0.051 0.000 0.866 446 D CB 0.867 41.633 40.800 -0.056 0.000 1.190 446 D HN 0.304 nan 8.370 nan 0.000 0.469 447 G N 1.335 110.094 108.800 -0.069 0.000 2.253 447 G HA2 -0.288 3.673 3.960 0.002 0.000 0.251 447 G HA3 -0.288 3.673 3.960 0.002 0.000 0.251 447 G C 0.887 175.807 174.900 0.033 0.000 0.998 447 G CA 0.282 45.373 45.100 -0.016 0.000 0.621 447 G HN 0.484 nan 8.290 nan 0.000 0.524 448 L N 0.512 121.783 121.223 0.081 0.000 2.667 448 L HA 0.323 4.664 4.340 0.002 0.000 0.232 448 L C 2.038 178.977 176.870 0.115 0.000 1.138 448 L CA -0.132 54.755 54.840 0.079 0.000 0.921 448 L CB -0.324 41.751 42.059 0.028 0.000 1.180 448 L HN 0.343 nan 8.230 nan 0.000 0.487 449 H N 0.311 119.353 119.070 -0.046 0.000 2.326 449 H HA -0.089 4.468 4.556 0.003 0.000 0.301 449 H C 1.604 176.919 175.328 -0.022 0.000 1.081 449 H CA 1.167 57.186 56.048 -0.049 0.000 1.334 449 H CB 0.407 30.147 29.762 -0.036 0.000 1.385 449 H HN 0.391 nan 8.280 nan 0.000 0.504 450 N N 1.008 119.781 118.700 0.122 0.000 2.069 450 N HA -0.172 4.570 4.740 0.002 0.000 0.191 450 N C 1.856 177.400 175.510 0.057 0.000 1.031 450 N CA 0.972 54.064 53.050 0.070 0.000 0.852 450 N CB -0.430 38.089 38.487 0.054 0.000 1.018 450 N HN 0.508 nan 8.380 nan 0.000 0.423 451 E N 0.467 120.702 120.200 0.059 0.000 2.110 451 E HA -0.091 4.260 4.350 0.002 0.000 0.193 451 E C 1.977 178.626 176.600 0.082 0.000 0.988 451 E CA 0.585 57.023 56.400 0.064 0.000 0.804 451 E CB 0.010 29.750 29.700 0.066 0.000 0.745 451 E HN 0.280 nan 8.360 nan 0.000 0.458 452 L N 0.357 121.612 121.223 0.053 0.000 2.056 452 L HA -0.189 4.152 4.340 0.002 0.000 0.207 452 L C 2.649 179.612 176.870 0.155 0.000 1.078 452 L CA 1.085 55.983 54.840 0.097 0.000 0.749 452 L CB -0.308 41.663 42.059 -0.147 0.000 0.901 452 L HN 0.163 nan 8.230 nan 0.000 0.433 453 Q N -0.614 119.219 119.800 0.055 0.000 2.050 453 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 453 Q C 2.202 178.228 176.000 0.043 0.000 0.980 453 Q CA 2.126 57.950 55.803 0.035 0.000 0.840 453 Q CB -0.316 28.431 28.738 0.015 0.000 0.898 453 Q HN 0.447 nan 8.270 nan 0.000 0.424 454 T N 1.352 115.936 114.554 0.050 0.000 2.720 454 T HA -0.154 4.198 4.350 0.002 0.000 0.268 454 T C 1.837 176.564 174.700 0.044 0.000 1.037 454 T CA 1.152 63.276 62.100 0.039 0.000 1.144 454 T CB -0.244 68.647 68.868 0.038 0.000 0.864 454 T HN 0.211 nan 8.240 nan 0.000 0.444 455 I N 0.325 120.950 120.570 0.091 0.000 2.264 455 I HA -0.061 4.110 4.170 0.002 0.000 0.248 455 I C 2.074 178.268 176.117 0.129 0.000 1.111 455 I CA 1.394 62.758 61.300 0.106 0.000 1.382 455 I CB -0.231 37.911 38.000 0.237 0.000 1.060 455 I HN 0.532 nan 8.210 nan 0.000 0.418 456 G N -0.592 108.259 108.800 0.085 0.000 2.234 456 G HA2 -0.157 3.804 3.960 0.002 0.000 0.153 456 G HA3 -0.157 3.804 3.960 0.002 0.000 0.153 456 G C 0.111 174.842 174.900 -0.282 0.000 1.013 456 G CA -0.770 44.346 45.100 0.028 0.000 0.712 456 G HN 0.126 nan 8.290 nan 0.000 0.491 457 F N 1.621 121.435 119.950 -0.226 0.000 2.410 457 F HA 0.451 4.980 4.527 0.002 0.000 0.334 457 F C 1.248 176.846 175.800 -0.338 0.000 1.134 457 F CA 0.059 57.838 58.000 -0.368 0.000 1.227 457 F CB 0.767 39.576 39.000 -0.317 0.000 1.194 457 F HN -0.066 nan 8.300 nan 0.000 0.571 458 Q N 2.900 122.553 119.800 -0.245 0.000 2.349 458 Q HA 0.296 4.637 4.340 0.002 0.000 0.254 458 Q C -0.959 174.892 176.000 -0.247 0.000 0.980 458 Q CA -0.642 55.005 55.803 -0.260 0.000 0.924 458 Q CB 1.554 30.041 28.738 -0.418 0.000 1.209 458 Q HN 0.441 nan 8.270 nan 0.000 0.445 459 I N 2.812 123.230 120.570 -0.252 0.000 2.354 459 I HA 0.233 4.405 4.170 0.002 0.000 0.292 459 I C -0.845 175.088 176.117 -0.307 0.000 0.989 459 I CA -0.014 61.049 61.300 -0.394 0.000 1.188 459 I CB 1.090 38.736 38.000 -0.590 0.000 1.342 459 I HN 0.488 nan 8.210 nan 0.000 0.457 460 E N 4.279 124.317 120.200 -0.270 0.000 2.317 460 E HA 0.580 4.931 4.350 0.002 0.000 0.270 460 E C -1.166 175.491 176.600 0.095 0.000 0.885 460 E CA -0.924 55.456 56.400 -0.034 0.000 0.760 460 E CB 2.300 32.027 29.700 0.045 0.000 1.227 460 E HN 0.585 nan 8.360 nan 0.000 0.434 461 T N 0.838 115.511 114.554 0.200 0.000 2.864 461 T HA 0.462 4.813 4.350 0.002 0.000 0.299 461 T C -0.802 174.019 174.700 0.201 0.000 1.166 461 T CA -0.797 61.442 62.100 0.231 0.000 1.007 461 T CB 0.827 69.831 68.868 0.226 0.000 1.219 461 T HN 0.508 nan 8.240 nan 0.000 0.506 462 I N 0.809 121.477 120.570 0.164 0.000 2.692 462 I HA 0.544 4.716 4.170 0.002 0.000 0.284 462 I C 1.258 177.416 176.117 0.068 0.000 1.159 462 I CA 0.634 61.997 61.300 0.104 0.000 1.423 462 I CB 0.157 38.165 38.000 0.014 0.000 1.380 462 I HN 0.955 nan 8.210 nan 0.000 0.580 463 G N 3.620 112.455 108.800 0.059 0.000 2.147 463 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 463 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 463 G C 0.007 174.932 174.900 0.042 0.000 1.005 463 G CA 0.503 45.628 45.100 0.042 0.000 0.713 463 G HN 1.012 nan 8.290 nan 0.000 0.515 464 K N 0.056 120.494 120.400 0.062 0.000 2.541 464 K HA 0.483 4.804 4.320 0.002 0.000 0.250 464 K C 0.150 176.793 176.600 0.072 0.000 0.950 464 K CA -0.943 55.380 56.287 0.059 0.000 0.805 464 K CB 1.081 33.623 32.500 0.069 0.000 1.166 464 K HN 0.150 nan 8.250 nan 0.000 0.430 465 K N 3.205 123.639 120.400 0.057 0.000 2.401 465 K HA 0.085 4.406 4.320 0.002 0.000 0.278 465 K C -0.193 176.446 176.600 0.066 0.000 1.018 465 K CA -0.413 55.908 56.287 0.057 0.000 0.981 465 K CB 0.847 33.373 32.500 0.044 0.000 0.933 465 K HN 0.359 nan 8.250 nan 0.000 0.477 466 V N 0.000 119.955 119.914 0.069 0.000 2.409 466 V HA 0.000 4.121 4.120 0.002 0.000 0.244 466 V CA 0.000 62.343 62.300 0.071 0.000 1.235 466 V CB 0.000 31.870 31.823 0.079 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556