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 2fym_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEXXXAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 2 K N 3.479 123.907 120.400 0.046 0.000 2.339 2 K HA 0.386 4.693 4.320 -0.021 0.000 0.286 2 K C -0.340 176.290 176.600 0.050 0.000 1.050 2 K CA -0.384 55.927 56.287 0.040 0.000 0.956 2 K CB 0.340 32.861 32.500 0.037 0.000 0.990 2 K HN 0.598 nan 8.250 nan 0.000 0.475 3 I N 5.768 126.362 120.570 0.039 0.000 2.517 3 I HA -0.088 4.069 4.170 -0.021 0.000 0.285 3 I C 1.263 177.405 176.117 0.041 0.000 1.106 3 I CA -0.133 61.194 61.300 0.045 0.000 1.402 3 I CB 0.921 38.939 38.000 0.031 0.000 1.399 3 I HN 0.565 nan 8.210 nan 0.000 0.535 4 V N 2.445 122.391 119.914 0.054 0.000 3.635 4 V HA 0.337 4.444 4.120 -0.021 0.000 0.266 4 V C 0.347 176.451 176.094 0.018 0.000 1.316 4 V CA 0.190 62.508 62.300 0.032 0.000 1.060 4 V CB -0.093 31.745 31.823 0.025 0.000 0.820 4 V HN 0.781 nan 8.190 nan 0.000 0.447 5 K N 0.300 120.728 120.400 0.047 0.000 2.557 5 K HA 0.667 4.974 4.320 -0.021 0.000 0.257 5 K C -2.064 174.585 176.600 0.081 0.000 0.933 5 K CA -0.681 55.616 56.287 0.018 0.000 0.820 5 K CB 2.629 35.073 32.500 -0.094 0.000 1.330 5 K HN 0.267 nan 8.250 nan 0.000 0.432 6 I N 5.476 126.069 120.570 0.039 0.000 2.466 6 I HA 0.440 4.598 4.170 -0.021 0.000 0.289 6 I C -0.752 175.378 176.117 0.022 0.000 1.026 6 I CA -0.864 60.463 61.300 0.045 0.000 1.078 6 I CB 1.812 39.816 38.000 0.006 0.000 1.249 6 I HN 0.479 nan 8.210 nan 0.000 0.429 7 I N 4.860 125.457 120.570 0.044 0.000 2.466 7 I HA 0.540 4.697 4.170 -0.021 0.000 0.289 7 I C 0.250 176.372 176.117 0.007 0.000 1.026 7 I CA -0.486 60.825 61.300 0.020 0.000 1.078 7 I CB 2.144 40.168 38.000 0.040 0.000 1.249 7 I HN 0.606 nan 8.210 nan 0.000 0.429 8 G N 5.045 113.837 108.800 -0.013 0.000 2.420 8 G HA2 0.845 4.792 3.960 -0.021 0.000 0.331 8 G HA3 0.845 4.792 3.960 -0.021 0.000 0.331 8 G C -1.001 173.891 174.900 -0.014 0.000 1.168 8 G CA -0.609 44.479 45.100 -0.020 0.000 0.936 8 G HN 0.763 nan 8.290 nan 0.000 0.479 9 R N 0.093 120.584 120.500 -0.014 0.000 2.739 9 R HA 0.546 4.873 4.340 -0.021 0.000 0.271 9 R C -1.258 175.031 176.300 -0.019 0.000 1.010 9 R CA -0.933 55.161 56.100 -0.009 0.000 0.897 9 R CB 1.857 32.158 30.300 0.001 0.000 1.236 9 R HN 0.463 nan 8.270 nan 0.000 0.466 10 E N 3.237 123.428 120.200 -0.016 0.000 2.152 10 E HA 0.297 4.634 4.350 -0.021 0.000 0.285 10 E C -0.337 176.242 176.600 -0.035 0.000 1.043 10 E CA -0.675 55.701 56.400 -0.040 0.000 0.839 10 E CB 0.673 30.355 29.700 -0.031 0.000 1.069 10 E HN 0.496 nan 8.360 nan 0.000 0.399 11 I N 0.841 121.376 120.570 -0.058 0.000 3.436 11 I HA 0.540 4.697 4.170 -0.021 0.000 0.296 11 I C -0.688 175.376 176.117 -0.088 0.000 1.143 11 I CA -1.255 60.018 61.300 -0.044 0.000 1.009 11 I CB 1.318 39.303 38.000 -0.024 0.000 1.301 11 I HN 0.250 nan 8.210 nan 0.000 0.503 12 I N 2.373 122.912 120.570 -0.052 0.000 2.441 12 I HA 0.342 4.499 4.170 -0.021 0.000 0.295 12 I C -0.524 175.567 176.117 -0.044 0.000 0.994 12 I CA -0.263 60.999 61.300 -0.062 0.000 1.144 12 I CB 1.021 39.023 38.000 0.003 0.000 1.314 12 I HN 0.744 nan 8.210 nan 0.000 0.445 13 D N 3.262 123.628 120.400 -0.056 0.000 2.478 13 D HA 0.112 4.739 4.640 -0.021 0.000 0.269 13 D C 0.987 177.273 176.300 -0.022 0.000 1.232 13 D CA -0.379 53.599 54.000 -0.037 0.000 1.059 13 D CB 0.570 41.343 40.800 -0.045 0.000 1.104 13 D HN 0.440 nan 8.370 nan 0.000 0.566 14 S N -1.077 114.609 115.700 -0.023 0.000 2.515 14 S HA -0.069 4.388 4.470 -0.021 0.000 0.231 14 S C 1.305 175.895 174.600 -0.017 0.000 0.987 14 S CA 0.212 58.402 58.200 -0.017 0.000 0.936 14 S CB -0.368 62.818 63.200 -0.023 0.000 0.766 14 S HN 0.504 nan 8.310 nan 0.000 0.528 15 R N 0.441 120.927 120.500 -0.023 0.000 2.362 15 R HA 0.297 4.624 4.340 -0.021 0.000 0.227 15 R C 1.288 177.590 176.300 0.002 0.000 0.905 15 R CA 0.380 56.470 56.100 -0.017 0.000 1.067 15 R CB 0.153 30.434 30.300 -0.031 0.000 1.078 15 R HN 0.546 nan 8.270 nan 0.000 0.516 16 G N 1.506 110.310 108.800 0.007 0.000 2.143 16 G HA2 -0.279 3.668 3.960 -0.021 0.000 0.249 16 G HA3 -0.279 3.668 3.960 -0.021 0.000 0.249 16 G C -0.386 174.534 174.900 0.034 0.000 0.981 16 G CA -0.058 45.064 45.100 0.036 0.000 0.665 16 G HN 0.398 nan 8.290 nan 0.000 0.528 17 N N 1.085 119.767 118.700 -0.030 0.000 2.456 17 N HA 0.584 5.311 4.740 -0.021 0.000 0.296 17 N C -2.736 172.637 175.510 -0.228 0.000 1.102 17 N CA -1.782 51.208 53.050 -0.100 0.000 0.924 17 N CB 1.640 40.087 38.487 -0.066 0.000 1.186 17 N HN 0.005 nan 8.380 nan 0.000 0.492 18 P HA 0.051 nan 4.420 nan 0.000 0.269 18 P C -0.548 176.609 177.300 -0.238 0.000 1.209 18 P CA 0.128 62.941 63.100 -0.479 0.000 0.776 18 P CB 0.878 32.153 31.700 -0.709 0.000 0.876 19 T N 0.752 115.202 114.554 -0.174 0.000 2.787 19 T HA 0.430 4.767 4.350 -0.021 0.000 0.297 19 T C -1.267 173.383 174.700 -0.083 0.000 1.221 19 T CA -0.609 61.428 62.100 -0.105 0.000 1.006 19 T CB 0.777 69.603 68.868 -0.069 0.000 1.328 19 T HN -0.046 nan 8.240 nan 0.000 0.509 20 V N 2.530 122.409 119.914 -0.059 0.000 2.465 20 V HA 0.538 4.645 4.120 -0.021 0.000 0.279 20 V C 0.163 176.232 176.094 -0.042 0.000 1.045 20 V CA -0.426 61.845 62.300 -0.048 0.000 0.938 20 V CB 1.204 33.002 31.823 -0.042 0.000 0.986 20 V HN 0.845 nan 8.190 nan 0.000 0.467 21 E N 3.304 123.483 120.200 -0.035 0.000 2.212 21 E HA 0.767 5.104 4.350 -0.021 0.000 0.268 21 E C -0.837 175.748 176.600 -0.025 0.000 0.902 21 E CA -0.672 55.711 56.400 -0.028 0.000 0.779 21 E CB 1.934 31.623 29.700 -0.018 0.000 1.172 21 E HN 0.839 nan 8.360 nan 0.000 0.409 22 A N 3.902 126.706 122.820 -0.027 0.000 2.401 22 A HA 0.538 4.846 4.320 -0.021 0.000 0.310 22 A C -1.119 176.457 177.584 -0.014 0.000 1.075 22 A CA -0.728 51.297 52.037 -0.021 0.000 0.746 22 A CB 1.411 20.391 19.000 -0.034 0.000 1.277 22 A HN 0.718 nan 8.150 nan 0.000 0.425 23 E N 0.470 120.677 120.200 0.011 0.000 2.199 23 E HA 0.561 4.898 4.350 -0.021 0.000 0.269 23 E C -1.381 175.237 176.600 0.029 0.000 0.899 23 E CA -0.821 55.580 56.400 0.001 0.000 0.772 23 E CB 2.487 32.231 29.700 0.073 0.000 1.155 23 E HN 0.316 nan 8.360 nan 0.000 0.408 24 V N 3.582 123.466 119.914 -0.051 0.000 2.444 24 V HA 0.238 4.345 4.120 -0.021 0.000 0.294 24 V C -0.537 175.507 176.094 -0.084 0.000 1.022 24 V CA -0.730 61.569 62.300 -0.002 0.000 0.850 24 V CB 1.187 33.002 31.823 -0.012 0.000 0.992 24 V HN 0.665 nan 8.190 nan 0.000 0.426 25 H N 5.265 124.341 119.070 0.011 0.000 2.469 25 H HA 0.644 5.186 4.556 -0.022 0.000 0.342 25 H C -0.868 174.482 175.328 0.035 0.000 1.115 25 H CA -0.497 55.564 56.048 0.021 0.000 1.204 25 H CB 2.386 32.148 29.762 0.000 0.000 1.492 25 H HN 0.417 nan 8.280 nan 0.000 0.499 26 L N 1.029 122.353 121.223 0.168 0.000 2.319 26 L HA 0.287 4.615 4.340 -0.021 0.000 0.267 26 L C 0.645 177.596 176.870 0.136 0.000 1.011 26 L CA -0.958 53.977 54.840 0.160 0.000 0.818 26 L CB 1.942 44.131 42.059 0.217 0.000 1.316 26 L HN 0.567 nan 8.230 nan 0.000 0.432 27 E N 0.756 121.022 120.200 0.110 0.000 2.529 27 E HA 0.094 4.432 4.350 -0.021 0.000 0.259 27 E C 0.930 177.568 176.600 0.063 0.000 0.966 27 E CA 1.135 57.576 56.400 0.068 0.000 0.937 27 E CB 0.308 30.047 29.700 0.065 0.000 0.923 27 E HN 0.806 nan 8.360 nan 0.000 0.468 28 G N 2.711 111.474 108.800 -0.062 0.000 2.175 28 G HA2 -0.268 3.679 3.960 -0.021 0.000 0.244 28 G HA3 -0.268 3.679 3.960 -0.021 0.000 0.244 28 G C 0.854 175.419 174.900 -0.558 0.000 0.982 28 G CA 0.270 45.223 45.100 -0.245 0.000 0.641 28 G HN 1.566 nan 8.290 nan 0.000 0.527 29 G N -1.367 107.221 108.800 -0.352 0.000 2.213 29 G HA2 -0.105 3.842 3.960 -0.021 0.000 0.236 29 G HA3 -0.105 3.842 3.960 -0.021 0.000 0.236 29 G C 0.419 175.161 174.900 -0.263 0.000 0.991 29 G CA 0.293 45.217 45.100 -0.293 0.000 0.629 29 G HN 1.303 nan 8.290 nan 0.000 0.517 30 F N 0.536 120.480 119.950 -0.011 0.000 2.607 30 F HA 0.523 5.037 4.527 -0.022 0.000 0.374 30 F C 0.828 176.571 175.800 -0.096 0.000 1.104 30 F CA 0.186 58.156 58.000 -0.051 0.000 1.296 30 F CB 1.190 40.155 39.000 -0.059 0.000 1.085 30 F HN 0.142 nan 8.300 nan 0.000 0.584 31 V N 2.185 122.113 119.914 0.024 0.000 2.841 31 V HA 0.914 5.021 4.120 -0.021 0.000 0.310 31 V C -0.476 175.540 176.094 -0.130 0.000 1.090 31 V CA -0.382 61.800 62.300 -0.197 0.000 0.930 31 V CB 2.061 33.625 31.823 -0.433 0.000 1.014 31 V HN 0.917 nan 8.190 nan 0.000 0.425 32 G N 4.791 113.497 108.800 -0.157 0.000 2.524 32 G HA2 0.717 4.664 3.960 -0.021 0.000 0.310 32 G HA3 0.717 4.664 3.960 -0.021 0.000 0.310 32 G C -1.353 173.485 174.900 -0.103 0.000 1.279 32 G CA -0.684 44.357 45.100 -0.098 0.000 0.974 32 G HN 0.899 nan 8.290 nan 0.000 0.484 33 M N 1.643 121.203 119.600 -0.065 0.000 2.393 33 M HA 0.730 5.197 4.480 -0.021 0.000 0.299 33 M C -0.837 175.445 176.300 -0.030 0.000 1.103 33 M CA -0.522 54.750 55.300 -0.047 0.000 0.910 33 M CB 2.156 34.734 32.600 -0.037 0.000 1.659 33 M HN 0.837 nan 8.290 nan 0.000 0.445 34 A N 2.805 125.606 122.820 -0.032 0.000 2.593 34 A HA 1.013 5.320 4.320 -0.021 0.000 0.290 34 A C -1.910 175.652 177.584 -0.037 0.000 1.126 34 A CA -0.489 51.529 52.037 -0.031 0.000 0.695 34 A CB 1.618 20.587 19.000 -0.051 0.000 1.290 34 A HN 1.046 nan 8.150 nan 0.000 0.414 35 A N -0.203 122.599 122.820 -0.030 0.000 2.454 35 A HA 0.877 5.184 4.320 -0.021 0.000 0.302 35 A C 0.025 177.585 177.584 -0.039 0.000 1.079 35 A CA -0.031 51.987 52.037 -0.031 0.000 0.731 35 A CB 1.254 20.246 19.000 -0.013 0.000 1.299 35 A HN 2.442 nan 8.150 nan 0.000 0.413 36 A N 2.710 125.503 122.820 -0.045 0.000 2.363 36 A HA 0.709 5.016 4.320 -0.021 0.000 0.270 36 A C -2.241 175.354 177.584 0.018 0.000 1.121 36 A CA -1.335 50.684 52.037 -0.031 0.000 0.800 36 A CB -0.261 18.715 19.000 -0.040 0.000 1.052 36 A HN 0.600 nan 8.150 nan 0.000 0.493 37 P HA 0.220 nan 4.420 nan 0.000 0.277 37 P C 0.072 177.393 177.300 0.034 0.000 1.271 37 P CA -0.342 62.797 63.100 0.065 0.000 0.795 37 P CB 0.625 32.397 31.700 0.120 0.000 1.101 38 S N -1.173 114.531 115.700 0.008 0.000 2.572 38 S HA 0.534 4.991 4.470 -0.021 0.000 0.279 38 S C 0.532 175.141 174.600 0.014 0.000 1.341 38 S CA 0.254 58.452 58.200 -0.004 0.000 1.043 38 S CB -0.177 63.009 63.200 -0.024 0.000 0.887 38 S HN 0.801 nan 8.310 nan 0.000 0.516 39 G N 0.339 109.147 108.800 0.013 0.000 2.947 39 G HA2 0.723 4.670 3.960 -0.021 0.000 0.293 39 G HA3 0.723 4.670 3.960 -0.021 0.000 0.293 39 G C -1.135 173.776 174.900 0.019 0.000 1.243 39 G CA -0.536 44.580 45.100 0.025 0.000 0.802 39 G HN 1.219 nan 8.290 nan 0.000 0.560 40 A N -0.543 122.292 122.820 0.025 0.000 2.305 40 A HA 0.666 4.973 4.320 -0.021 0.000 0.322 40 A C 0.890 178.485 177.584 0.018 0.000 1.187 40 A CA 0.445 52.495 52.037 0.022 0.000 0.825 40 A CB 1.655 20.670 19.000 0.025 0.000 1.164 40 A HN 1.094 nan 8.150 nan 0.000 0.498 41 S N 0.445 116.155 115.700 0.015 0.000 2.503 41 S HA 0.162 4.619 4.470 -0.021 0.000 0.215 41 S C 0.795 175.403 174.600 0.013 0.000 1.003 41 S CA 1.112 59.320 58.200 0.014 0.000 0.910 41 S CB -0.168 63.040 63.200 0.013 0.000 0.790 41 S HN 1.187 nan 8.310 nan 0.000 0.514 42 T N -2.099 112.463 114.554 0.014 0.000 2.865 42 T HA 0.760 5.097 4.350 -0.021 0.000 0.294 42 T C -0.038 174.670 174.700 0.014 0.000 1.119 42 T CA -0.246 61.861 62.100 0.012 0.000 1.007 42 T CB 1.291 70.166 68.868 0.012 0.000 1.225 42 T HN 0.790 nan 8.240 nan 0.000 0.515 43 G N 0.037 108.844 108.800 0.012 0.000 2.459 43 G HA2 0.309 4.256 3.960 -0.021 0.000 0.685 43 G HA3 0.309 4.256 3.960 -0.021 0.000 0.685 43 G C 0.081 174.988 174.900 0.011 0.000 1.303 43 G CA 0.130 45.237 45.100 0.013 0.000 0.907 43 G HN 1.818 nan 8.290 nan 0.000 0.632 44 S N -1.219 114.488 115.700 0.011 0.000 2.578 44 S HA 0.257 4.714 4.470 -0.021 0.000 0.231 44 S C 1.427 176.033 174.600 0.010 0.000 0.994 44 S CA 0.449 58.653 58.200 0.007 0.000 0.956 44 S CB 0.464 63.665 63.200 0.002 0.000 0.870 44 S HN 0.744 nan 8.310 nan 0.000 0.494 45 R N 1.364 121.876 120.500 0.020 0.000 2.257 45 R HA 0.293 4.620 4.340 -0.021 0.000 0.195 45 R C 0.563 176.885 176.300 0.037 0.000 0.921 45 R CA 0.345 56.463 56.100 0.029 0.000 1.069 45 R CB 0.192 30.516 30.300 0.040 0.000 1.115 45 R HN 0.653 nan 8.270 nan 0.000 0.571 46 E N 1.234 121.455 120.200 0.035 0.000 2.249 46 E HA 0.624 4.961 4.350 -0.021 0.000 0.263 46 E C -0.925 175.694 176.600 0.030 0.000 0.950 46 E CA -1.029 55.395 56.400 0.040 0.000 0.827 46 E CB 1.345 31.072 29.700 0.046 0.000 1.220 46 E HN -0.007 nan 8.360 nan 0.000 0.411 47 A N 2.058 124.897 122.820 0.033 0.000 2.498 47 A HA 0.289 4.597 4.320 -0.021 0.000 0.239 47 A C -0.063 177.537 177.584 0.026 0.000 1.068 47 A CA -0.186 51.866 52.037 0.026 0.000 0.766 47 A CB -0.095 18.923 19.000 0.030 0.000 1.003 47 A HN 0.533 nan 8.150 nan 0.000 0.497 48 L N 2.240 123.474 121.223 0.018 0.000 2.317 48 L HA 0.367 4.695 4.340 -0.021 0.000 0.281 48 L C 0.720 177.602 176.870 0.021 0.000 1.024 48 L CA -0.642 54.209 54.840 0.018 0.000 0.810 48 L CB 1.494 43.560 42.059 0.012 0.000 1.240 48 L HN 0.957 nan 8.230 nan 0.000 0.427 49 E N 2.593 122.805 120.200 0.020 0.000 2.373 49 E HA 0.339 4.676 4.350 -0.021 0.000 0.263 49 E C -1.017 175.595 176.600 0.019 0.000 1.073 49 E CA -0.819 55.592 56.400 0.019 0.000 0.894 49 E CB 1.708 31.415 29.700 0.012 0.000 1.008 49 E HN 0.272 nan 8.360 nan 0.000 0.420 50 L N 2.720 123.957 121.223 0.023 0.000 2.264 50 L HA 0.355 4.682 4.340 -0.021 0.000 0.289 50 L C -0.714 176.165 176.870 0.015 0.000 1.044 50 L CA -0.304 54.552 54.840 0.026 0.000 0.807 50 L CB 0.784 42.870 42.059 0.045 0.000 1.192 50 L HN 0.522 nan 8.230 nan 0.000 0.425 51 R N 3.208 123.717 120.500 0.015 0.000 2.711 51 R HA 0.314 4.641 4.340 -0.021 0.000 0.284 51 R C -0.008 176.305 176.300 0.022 0.000 0.968 51 R CA -0.736 55.371 56.100 0.011 0.000 0.924 51 R CB 1.524 31.829 30.300 0.010 0.000 1.162 51 R HN 0.598 nan 8.270 nan 0.000 0.465 52 D N 0.674 121.090 120.400 0.027 0.000 2.149 52 D HA -0.012 4.615 4.640 -0.021 0.000 0.201 52 D C 1.061 177.383 176.300 0.037 0.000 0.972 52 D CA 1.544 55.566 54.000 0.036 0.000 0.835 52 D CB 0.065 40.895 40.800 0.050 0.000 0.966 52 D HN 0.918 nan 8.370 nan 0.000 0.476 53 G N 1.437 110.261 108.800 0.040 0.000 2.179 53 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.257 53 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.257 53 G C -0.161 174.763 174.900 0.039 0.000 1.010 53 G CA 0.365 45.487 45.100 0.037 0.000 0.736 53 G HN 0.349 nan 8.290 nan 0.000 0.513 54 D N 0.270 120.700 120.400 0.050 0.000 2.365 54 D HA 0.313 4.940 4.640 -0.021 0.000 0.237 54 D C 1.589 177.917 176.300 0.047 0.000 1.190 54 D CA -0.518 53.510 54.000 0.046 0.000 0.867 54 D CB 0.431 41.262 40.800 0.051 0.000 1.050 54 D HN 0.256 nan 8.370 nan 0.000 0.491 55 K N 1.459 121.879 120.400 0.033 0.000 2.360 55 K HA -0.100 4.207 4.320 -0.021 0.000 0.201 55 K C 1.558 178.169 176.600 0.018 0.000 1.046 55 K CA 0.881 57.185 56.287 0.028 0.000 0.945 55 K CB 0.059 32.571 32.500 0.020 0.000 0.750 55 K HN 0.416 nan 8.250 nan 0.000 0.464 56 S N 0.314 116.021 115.700 0.012 0.000 2.558 56 S HA 0.050 4.507 4.470 -0.021 0.000 0.217 56 S C 0.604 175.185 174.600 -0.030 0.000 0.975 56 S CA -0.259 57.935 58.200 -0.009 0.000 0.912 56 S CB 0.141 63.336 63.200 -0.008 0.000 0.776 56 S HN 0.119 nan 8.310 nan 0.000 0.526 57 R N 0.012 120.513 120.500 0.001 0.000 2.476 57 R HA 0.468 4.795 4.340 -0.021 0.000 0.305 57 R C -1.108 175.258 176.300 0.111 0.000 0.965 57 R CA -0.823 55.263 56.100 -0.023 0.000 0.867 57 R CB 0.584 30.933 30.300 0.081 0.000 1.176 57 R HN 0.202 nan 8.270 nan 0.000 0.447 58 F N 2.744 122.697 119.950 0.005 0.000 3.093 58 F HA -0.252 4.263 4.527 -0.021 0.000 0.287 58 F C 0.196 175.999 175.800 0.005 0.000 0.882 58 F CA 0.357 58.359 58.000 0.005 0.000 1.063 58 F CB -1.366 37.637 39.000 0.005 0.000 1.097 58 F HN 0.637 nan 8.300 nan 0.000 0.604 59 L N -0.755 120.542 121.223 0.124 0.000 3.839 59 L HA -0.177 4.150 4.340 -0.021 0.000 0.416 59 L C 1.413 178.334 176.870 0.086 0.000 1.195 59 L CA 1.542 56.433 54.840 0.084 0.000 0.946 59 L CB -1.750 40.353 42.059 0.074 0.000 1.891 59 L HN 1.102 nan 8.230 nan 0.000 0.963 60 G N -1.848 107.013 108.800 0.101 0.000 2.157 60 G HA2 -0.337 3.610 3.960 -0.021 0.000 0.248 60 G HA3 -0.337 3.610 3.960 -0.021 0.000 0.248 60 G C 0.844 175.792 174.900 0.080 0.000 0.979 60 G CA 0.371 45.519 45.100 0.080 0.000 0.650 60 G HN 0.466 nan 8.290 nan 0.000 0.529 61 K N 0.737 121.202 120.400 0.108 0.000 2.437 61 K HA 0.359 4.667 4.320 -0.021 0.000 0.205 61 K C 1.534 178.125 176.600 -0.014 0.000 1.026 61 K CA 0.111 56.424 56.287 0.044 0.000 1.153 61 K CB 0.729 33.244 32.500 0.024 0.000 0.863 61 K HN 0.400 nan 8.250 nan 0.000 0.502 62 G N 0.958 109.798 108.800 0.067 0.000 2.559 62 G HA2 0.122 4.069 3.960 -0.021 0.000 0.235 62 G HA3 0.122 4.069 3.960 -0.021 0.000 0.235 62 G C 0.581 175.464 174.900 -0.029 0.000 1.266 62 G CA -0.325 44.788 45.100 0.022 0.000 0.847 62 G HN 0.133 nan 8.290 nan 0.000 0.583 63 V N -0.642 119.235 119.914 -0.062 0.000 2.915 63 V HA 0.227 4.334 4.120 -0.021 0.000 0.364 63 V C 1.708 177.793 176.094 -0.014 0.000 1.354 63 V CA 0.525 62.802 62.300 -0.040 0.000 1.213 63 V CB -0.508 31.275 31.823 -0.066 0.000 1.268 63 V HN 0.886 nan 8.190 nan 0.000 0.557 64 T N -1.389 113.172 114.554 0.012 0.000 2.759 64 T HA -0.206 4.131 4.350 -0.021 0.000 0.269 64 T C 1.651 176.359 174.700 0.014 0.000 1.042 64 T CA 1.905 64.017 62.100 0.020 0.000 1.140 64 T CB -0.409 68.483 68.868 0.039 0.000 0.864 64 T HN 0.581 nan 8.240 nan 0.000 0.455 65 K N 1.375 121.788 120.400 0.021 0.000 2.025 65 K HA 0.194 4.501 4.320 -0.021 0.000 0.207 65 K C 2.885 179.501 176.600 0.026 0.000 1.049 65 K CA 1.149 57.453 56.287 0.028 0.000 0.933 65 K CB -0.483 32.040 32.500 0.039 0.000 0.714 65 K HN 0.450 nan 8.250 nan 0.000 0.438 66 A N 1.184 124.017 122.820 0.021 0.000 1.902 66 A HA -0.113 4.194 4.320 -0.021 0.000 0.217 66 A C 2.386 179.959 177.584 -0.018 0.000 1.181 66 A CA 1.326 53.373 52.037 0.017 0.000 0.623 66 A CB -0.660 18.348 19.000 0.013 0.000 0.818 66 A HN 0.067 nan 8.150 nan 0.000 0.443 67 V N -0.153 119.749 119.914 -0.021 0.000 2.407 67 V HA -0.245 3.862 4.120 -0.021 0.000 0.248 67 V C 3.018 179.086 176.094 -0.043 0.000 1.055 67 V CA 1.871 64.152 62.300 -0.032 0.000 1.049 67 V CB -1.138 30.673 31.823 -0.021 0.000 0.662 67 V HN 0.612 nan 8.190 nan 0.000 0.455 68 A N -0.131 122.670 122.820 -0.032 0.000 1.969 68 A HA -0.058 4.249 4.320 -0.021 0.000 0.218 68 A C 2.404 179.936 177.584 -0.087 0.000 1.169 68 A CA 1.861 53.873 52.037 -0.041 0.000 0.635 68 A CB -0.608 18.383 19.000 -0.015 0.000 0.810 68 A HN 0.557 nan 8.150 nan 0.000 0.445 69 A N -0.445 122.309 122.820 -0.110 0.000 1.898 69 A HA 0.027 4.334 4.320 -0.021 0.000 0.216 69 A C 2.206 179.581 177.584 -0.349 0.000 1.181 69 A CA 1.671 53.539 52.037 -0.281 0.000 0.620 69 A CB -0.899 17.951 19.000 -0.250 0.000 0.819 69 A HN 0.365 nan 8.150 nan 0.000 0.442 70 V N 1.141 120.930 119.914 -0.208 0.000 2.287 70 V HA -0.275 3.832 4.120 -0.021 0.000 0.248 70 V C 2.188 178.200 176.094 -0.137 0.000 1.053 70 V CA 2.210 64.412 62.300 -0.165 0.000 1.027 70 V CB -0.889 30.877 31.823 -0.094 0.000 0.646 70 V HN 0.565 nan 8.190 nan 0.000 0.447 71 N N 0.083 118.720 118.700 -0.104 0.000 2.409 71 N HA -0.030 4.697 4.740 -0.021 0.000 0.179 71 N C 1.417 176.878 175.510 -0.081 0.000 1.032 71 N CA 1.324 54.329 53.050 -0.075 0.000 0.898 71 N CB 0.088 38.544 38.487 -0.051 0.000 0.971 71 N HN 0.566 nan 8.380 nan 0.000 0.441 72 G N 1.579 110.313 108.800 -0.109 0.000 2.529 72 G HA2 0.048 3.995 3.960 -0.021 0.000 0.220 72 G HA3 0.048 3.995 3.960 -0.021 0.000 0.220 72 G C -1.244 173.582 174.900 -0.123 0.000 1.976 72 G CA 0.089 45.132 45.100 -0.095 0.000 0.789 72 G HN 0.126 nan 8.290 nan 0.000 0.695 73 P HA 0.006 nan 4.420 nan 0.000 0.217 73 P C 1.902 179.069 177.300 -0.222 0.000 1.150 73 P CA 0.992 63.990 63.100 -0.170 0.000 0.832 73 P CB 0.110 31.706 31.700 -0.173 0.000 0.787 74 I N 0.083 120.423 120.570 -0.382 0.000 2.202 74 I HA -0.199 3.958 4.170 -0.021 0.000 0.242 74 I C 2.672 178.713 176.117 -0.128 0.000 1.091 74 I CA 1.373 62.514 61.300 -0.265 0.000 1.368 74 I CB -0.903 36.907 38.000 -0.318 0.000 1.058 74 I HN -0.099 nan 8.210 nan 0.000 0.410 75 A N 1.238 123.986 122.820 -0.119 0.000 1.865 75 A HA -0.303 4.004 4.320 -0.021 0.000 0.217 75 A C 2.288 179.845 177.584 -0.045 0.000 1.191 75 A CA 2.238 54.236 52.037 -0.066 0.000 0.623 75 A CB -0.969 17.995 19.000 -0.059 0.000 0.826 75 A HN 0.662 nan 8.150 nan 0.000 0.444 76 Q N -0.983 118.789 119.800 -0.048 0.000 2.224 76 Q HA 0.139 4.466 4.340 -0.021 0.000 0.203 76 Q C 1.907 177.898 176.000 -0.014 0.000 0.970 76 Q CA 1.339 57.126 55.803 -0.026 0.000 0.865 76 Q CB -0.427 28.297 28.738 -0.022 0.000 0.922 76 Q HN 0.502 nan 8.270 nan 0.000 0.445 77 A N 1.215 124.026 122.820 -0.015 0.000 1.968 77 A HA 0.046 4.354 4.320 -0.021 0.000 0.217 77 A C 2.019 179.605 177.584 0.004 0.000 1.169 77 A CA 0.776 52.816 52.037 0.005 0.000 0.638 77 A CB -0.255 18.758 19.000 0.021 0.000 0.812 77 A HN 0.382 nan 8.150 nan 0.000 0.446 78 L N -0.687 120.534 121.223 -0.005 0.000 2.463 78 L HA 0.244 4.571 4.340 -0.021 0.000 0.219 78 L C 0.308 177.180 176.870 0.004 0.000 1.088 78 L CA -0.209 54.632 54.840 0.001 0.000 0.849 78 L CB -0.176 41.881 42.059 -0.004 0.000 1.012 78 L HN 0.214 nan 8.230 nan 0.000 0.468 79 I N 0.592 121.162 120.570 -0.000 0.000 2.710 79 I HA -0.010 4.147 4.170 -0.021 0.000 0.286 79 I C 1.452 177.573 176.117 0.007 0.000 1.181 79 I CA 1.226 62.529 61.300 0.005 0.000 1.430 79 I CB 0.596 38.595 38.000 -0.001 0.000 1.367 79 I HN 0.348 nan 8.210 nan 0.000 0.577 80 G N 4.257 113.064 108.800 0.012 0.000 2.241 80 G HA2 -0.208 3.739 3.960 -0.021 0.000 0.244 80 G HA3 -0.208 3.739 3.960 -0.021 0.000 0.244 80 G C 0.398 175.305 174.900 0.013 0.000 0.998 80 G CA -0.408 44.699 45.100 0.012 0.000 0.621 80 G HN 0.458 nan 8.290 nan 0.000 0.519 81 K N 1.062 121.470 120.400 0.013 0.000 2.107 81 K HA 0.427 4.734 4.320 -0.021 0.000 0.251 81 K C -0.430 176.178 176.600 0.014 0.000 1.012 81 K CA -0.645 55.650 56.287 0.013 0.000 0.920 81 K CB 0.738 33.245 32.500 0.012 0.000 1.033 81 K HN 0.220 nan 8.250 nan 0.000 0.478 82 D N 0.738 121.145 120.400 0.012 0.000 2.336 82 D HA 0.179 4.806 4.640 -0.021 0.000 0.249 82 D C 0.692 176.997 176.300 0.009 0.000 1.213 82 D CA -0.132 53.873 54.000 0.009 0.000 0.870 82 D CB 0.996 41.800 40.800 0.007 0.000 1.076 82 D HN 0.461 nan 8.370 nan 0.000 0.483 83 A N 4.918 127.740 122.820 0.003 0.000 2.019 83 A HA -0.187 4.120 4.320 -0.021 0.000 0.219 83 A C 1.915 179.507 177.584 0.013 0.000 1.164 83 A CA 1.181 53.219 52.037 0.001 0.000 0.644 83 A CB -0.268 18.722 19.000 -0.017 0.000 0.805 83 A HN 0.650 nan 8.150 nan 0.000 0.449 84 K N -0.321 120.081 120.400 0.002 0.000 2.283 84 K HA -0.121 4.186 4.320 -0.021 0.000 0.202 84 K C 0.231 176.877 176.600 0.077 0.000 1.048 84 K CA 0.959 57.274 56.287 0.046 0.000 0.948 84 K CB -0.094 32.413 32.500 0.011 0.000 0.742 84 K HN 0.383 nan 8.250 nan 0.000 0.458 85 D N 1.222 121.646 120.400 0.040 0.000 2.619 85 D HA -0.029 4.598 4.640 -0.021 0.000 0.224 85 D C 1.002 177.318 176.300 0.028 0.000 1.133 85 D CA 0.033 54.050 54.000 0.029 0.000 1.017 85 D CB 0.603 41.412 40.800 0.016 0.000 1.077 85 D HN -0.038 nan 8.370 nan 0.000 0.503 86 Q N 2.456 122.277 119.800 0.035 0.000 2.061 86 Q HA -0.179 4.148 4.340 -0.021 0.000 0.204 86 Q C 1.796 177.801 176.000 0.009 0.000 0.984 86 Q CA 2.210 58.029 55.803 0.026 0.000 0.846 86 Q CB -0.250 28.496 28.738 0.012 0.000 0.902 86 Q HN 0.454 nan 8.270 nan 0.000 0.421 87 A N -0.396 122.425 122.820 0.001 0.000 1.933 87 A HA -0.055 4.252 4.320 -0.021 0.000 0.218 87 A C 2.269 179.855 177.584 0.004 0.000 1.175 87 A CA 1.641 53.677 52.037 -0.001 0.000 0.628 87 A CB -1.320 17.676 19.000 -0.007 0.000 0.814 87 A HN 0.568 nan 8.150 nan 0.000 0.444 88 G N 0.028 108.832 108.800 0.007 0.000 2.404 88 G HA2 -0.122 3.826 3.960 -0.021 0.000 0.215 88 G HA3 -0.122 3.826 3.960 -0.021 0.000 0.215 88 G C 1.412 176.320 174.900 0.013 0.000 1.174 88 G CA 1.042 46.147 45.100 0.010 0.000 0.780 88 G HN 0.346 nan 8.290 nan 0.000 0.537 89 I N 1.782 122.361 120.570 0.015 0.000 2.163 89 I HA -0.115 4.043 4.170 -0.021 0.000 0.243 89 I C 2.243 178.370 176.117 0.017 0.000 1.085 89 I CA 1.301 62.610 61.300 0.016 0.000 1.347 89 I CB -0.898 37.111 38.000 0.015 0.000 1.044 89 I HN 0.113 nan 8.210 nan 0.000 0.408 90 D N 0.665 121.074 120.400 0.014 0.000 2.117 90 D HA -0.201 4.426 4.640 -0.021 0.000 0.197 90 D C 2.165 178.477 176.300 0.020 0.000 0.987 90 D CA 1.074 55.082 54.000 0.015 0.000 0.829 90 D CB -0.143 40.662 40.800 0.007 0.000 0.961 90 D HN 0.335 nan 8.370 nan 0.000 0.460 91 K N 0.663 121.072 120.400 0.016 0.000 2.063 91 K HA -0.123 4.184 4.320 -0.021 0.000 0.208 91 K C 2.260 178.876 176.600 0.026 0.000 1.048 91 K CA 0.804 57.101 56.287 0.016 0.000 0.928 91 K CB -0.161 32.345 32.500 0.010 0.000 0.713 91 K HN 0.071 nan 8.250 nan 0.000 0.442 92 I N 0.814 121.402 120.570 0.030 0.000 2.163 92 I HA -0.351 3.807 4.170 -0.021 0.000 0.243 92 I C 2.535 178.694 176.117 0.071 0.000 1.085 92 I CA 1.533 62.858 61.300 0.042 0.000 1.347 92 I CB -0.179 37.842 38.000 0.035 0.000 1.044 92 I HN 0.298 nan 8.210 nan 0.000 0.408 93 M N -0.102 119.544 119.600 0.077 0.000 2.099 93 M HA -0.188 4.280 4.480 -0.021 0.000 0.262 93 M C 2.408 178.785 176.300 0.128 0.000 1.067 93 M CA 1.917 57.298 55.300 0.135 0.000 1.124 93 M CB -0.365 32.299 32.600 0.107 0.000 1.353 93 M HN 0.178 nan 8.290 nan 0.000 0.410 94 I N 0.387 120.995 120.570 0.063 0.000 2.163 94 I HA -0.331 3.826 4.170 -0.021 0.000 0.243 94 I C 1.894 178.012 176.117 0.001 0.000 1.085 94 I CA 1.303 62.618 61.300 0.025 0.000 1.347 94 I CB -0.561 37.447 38.000 0.013 0.000 1.044 94 I HN 0.264 nan 8.210 nan 0.000 0.408 95 D N 0.511 120.920 120.400 0.014 0.000 2.117 95 D HA -0.158 4.470 4.640 -0.021 0.000 0.197 95 D C 2.013 178.310 176.300 -0.004 0.000 0.987 95 D CA 1.068 55.069 54.000 0.002 0.000 0.829 95 D CB -0.294 40.513 40.800 0.012 0.000 0.961 95 D HN 0.150 nan 8.370 nan 0.000 0.460 96 L N 1.197 122.447 121.223 0.045 0.000 2.017 96 L HA -0.140 4.187 4.340 -0.021 0.000 0.208 96 L C 1.813 178.616 176.870 -0.112 0.000 1.073 96 L CA 1.763 56.651 54.840 0.081 0.000 0.745 96 L CB -0.531 41.685 42.059 0.262 0.000 0.894 96 L HN -0.002 nan 8.230 nan 0.000 0.432 97 D N -0.796 119.444 120.400 -0.268 0.000 2.123 97 D HA -0.201 4.426 4.640 -0.021 0.000 0.196 97 D C 1.691 177.753 176.300 -0.397 0.000 0.992 97 D CA 1.605 55.168 54.000 -0.728 0.000 0.833 97 D CB -0.001 40.519 40.800 -0.467 0.000 0.954 97 D HN 0.536 nan 8.370 nan 0.000 0.455 98 G N 0.232 108.911 108.800 -0.201 0.000 2.184 98 G HA2 -0.294 3.653 3.960 -0.021 0.000 0.264 98 G HA3 -0.294 3.653 3.960 -0.021 0.000 0.264 98 G C 0.635 175.470 174.900 -0.108 0.000 0.975 98 G CA 1.364 46.387 45.100 -0.128 0.000 0.642 98 G HN 0.764 nan 8.290 nan 0.000 0.536 99 T N -2.957 111.522 114.554 -0.125 0.000 2.936 99 T HA 0.703 5.040 4.350 -0.021 0.000 0.282 99 T C 0.949 175.612 174.700 -0.062 0.000 1.003 99 T CA 0.113 62.160 62.100 -0.089 0.000 1.005 99 T CB 1.849 70.659 68.868 -0.096 0.000 1.097 99 T HN -0.083 nan 8.240 nan 0.000 0.532 100 E N 0.985 121.159 120.200 -0.043 0.000 2.371 100 E HA -0.015 4.322 4.350 -0.021 0.000 0.194 100 E C 0.954 177.541 176.600 -0.021 0.000 1.012 100 E CA 0.601 56.983 56.400 -0.028 0.000 0.860 100 E CB -0.067 29.620 29.700 -0.021 0.000 0.811 100 E HN 0.810 nan 8.360 nan 0.000 0.502 101 N N -0.191 118.494 118.700 -0.025 0.000 2.291 101 N HA 0.043 4.770 4.740 -0.021 0.000 0.244 101 N C -0.293 175.208 175.510 -0.015 0.000 1.216 101 N CA -0.158 52.885 53.050 -0.012 0.000 0.879 101 N CB 0.266 38.749 38.487 -0.007 0.000 1.167 101 N HN -0.145 nan 8.380 nan 0.000 0.515 102 K N -0.206 120.175 120.400 -0.032 0.000 3.069 102 K HA -0.181 4.126 4.320 -0.021 0.000 0.267 102 K C 0.306 176.887 176.600 -0.031 0.000 1.082 102 K CA 0.951 57.218 56.287 -0.033 0.000 0.782 102 K CB -2.007 30.496 32.500 0.006 0.000 1.230 102 K HN 0.552 nan 8.250 nan 0.000 0.488 103 S N -0.670 115.001 115.700 -0.048 0.000 2.593 103 S HA -0.015 4.442 4.470 -0.021 0.000 0.217 103 S C 1.540 176.112 174.600 -0.046 0.000 0.966 103 S CA 0.496 58.677 58.200 -0.031 0.000 0.914 103 S CB 0.422 63.607 63.200 -0.025 0.000 0.776 103 S HN 0.428 nan 8.310 nan 0.000 0.523 104 K N 0.480 120.806 120.400 -0.123 0.000 2.029 104 K HA 0.095 4.402 4.320 -0.021 0.000 0.205 104 K C 1.040 177.636 176.600 -0.007 0.000 1.042 104 K CA 1.165 57.354 56.287 -0.164 0.000 0.949 104 K CB -0.174 32.085 32.500 -0.401 0.000 0.740 104 K HN 0.362 nan 8.250 nan 0.000 0.442 105 F N 0.312 120.259 119.950 -0.005 0.000 2.473 105 F HA 0.303 4.830 4.527 -0.001 0.000 0.294 105 F C 0.929 176.723 175.800 -0.010 0.000 1.103 105 F CA 0.546 58.541 58.000 -0.007 0.000 1.442 105 F CB -0.096 38.898 39.000 -0.009 0.000 1.097 105 F HN 0.295 nan 8.300 nan 0.000 0.547 106 G N -0.066 108.827 108.800 0.155 0.000 2.907 106 G HA2 0.153 4.100 3.960 -0.021 0.000 0.686 106 G HA3 0.153 4.100 3.960 -0.021 0.000 0.686 106 G C 0.692 175.638 174.900 0.077 0.000 1.115 106 G CA -0.507 44.645 45.100 0.086 0.000 0.760 106 G HN 0.465 nan 8.290 nan 0.000 0.620 107 A N 1.994 124.840 122.820 0.043 0.000 2.019 107 A HA -0.067 4.240 4.320 -0.021 0.000 0.219 107 A C 2.340 179.931 177.584 0.013 0.000 1.164 107 A CA 2.279 54.334 52.037 0.030 0.000 0.644 107 A CB -0.452 18.564 19.000 0.026 0.000 0.805 107 A HN 1.588 nan 8.150 nan 0.000 0.449 108 N N 1.340 120.047 118.700 0.012 0.000 2.084 108 N HA -0.086 4.641 4.740 -0.021 0.000 0.190 108 N C 1.677 177.177 175.510 -0.017 0.000 1.030 108 N CA 1.992 55.036 53.050 -0.008 0.000 0.849 108 N CB -1.044 37.438 38.487 -0.010 0.000 1.012 108 N HN 0.355 nan 8.380 nan 0.000 0.423 109 A N 1.323 124.147 122.820 0.007 0.000 1.877 109 A HA 0.030 4.337 4.320 -0.021 0.000 0.216 109 A C 2.469 180.048 177.584 -0.009 0.000 1.186 109 A CA 1.249 53.283 52.037 -0.005 0.000 0.620 109 A CB -0.820 18.189 19.000 0.014 0.000 0.822 109 A HN 0.294 nan 8.150 nan 0.000 0.443 110 I N -0.919 119.668 120.570 0.029 0.000 2.252 110 I HA -0.214 3.944 4.170 -0.021 0.000 0.245 110 I C 2.459 178.557 176.117 -0.032 0.000 1.102 110 I CA 1.237 62.552 61.300 0.026 0.000 1.385 110 I CB -0.286 37.757 38.000 0.071 0.000 1.064 110 I HN 0.390 nan 8.210 nan 0.000 0.414 111 L N 1.209 122.395 121.223 -0.062 0.000 2.017 111 L HA -0.137 4.190 4.340 -0.021 0.000 0.208 111 L C 2.598 179.366 176.870 -0.170 0.000 1.073 111 L CA 2.082 56.834 54.840 -0.147 0.000 0.745 111 L CB -0.692 41.247 42.059 -0.201 0.000 0.894 111 L HN 0.181 nan 8.230 nan 0.000 0.432 112 A N -1.059 121.687 122.820 -0.123 0.000 1.908 112 A HA -0.176 4.131 4.320 -0.021 0.000 0.218 112 A C 2.241 179.772 177.584 -0.087 0.000 1.181 112 A CA 2.201 54.173 52.037 -0.109 0.000 0.627 112 A CB -1.157 17.799 19.000 -0.073 0.000 0.818 112 A HN 0.326 nan 8.150 nan 0.000 0.445 113 V N -0.624 119.250 119.914 -0.068 0.000 2.358 113 V HA -0.186 3.922 4.120 -0.021 0.000 0.246 113 V C 2.763 178.827 176.094 -0.050 0.000 1.047 113 V CA 2.155 64.424 62.300 -0.051 0.000 1.035 113 V CB -0.763 31.035 31.823 -0.043 0.000 0.658 113 V HN 0.659 nan 8.190 nan 0.000 0.452 114 S N -0.148 115.515 115.700 -0.062 0.000 2.359 114 S HA -0.162 4.295 4.470 -0.021 0.000 0.224 114 S C 1.908 176.471 174.600 -0.062 0.000 1.035 114 S CA 1.834 60.000 58.200 -0.056 0.000 1.018 114 S CB -0.283 62.874 63.200 -0.071 0.000 0.876 114 S HN 0.522 nan 8.310 nan 0.000 0.448 115 L N 0.816 121.973 121.223 -0.110 0.000 2.072 115 L HA 0.047 4.374 4.340 -0.021 0.000 0.205 115 L C 2.958 179.799 176.870 -0.048 0.000 1.079 115 L CA 1.075 55.858 54.840 -0.095 0.000 0.752 115 L CB -0.742 41.210 42.059 -0.178 0.000 0.906 115 L HN 0.382 nan 8.230 nan 0.000 0.436 116 A N 0.582 123.369 122.820 -0.055 0.000 1.933 116 A HA -0.265 4.042 4.320 -0.021 0.000 0.218 116 A C 2.033 179.595 177.584 -0.036 0.000 1.175 116 A CA 2.196 54.206 52.037 -0.044 0.000 0.628 116 A CB -0.823 18.149 19.000 -0.047 0.000 0.814 116 A HN 0.515 nan 8.150 nan 0.000 0.444 117 N N 0.146 118.831 118.700 -0.025 0.000 2.084 117 N HA -0.085 4.642 4.740 -0.021 0.000 0.190 117 N C 1.764 177.276 175.510 0.003 0.000 1.030 117 N CA 1.927 54.970 53.050 -0.011 0.000 0.849 117 N CB -0.344 38.143 38.487 -0.001 0.000 1.012 117 N HN 0.338 nan 8.380 nan 0.000 0.423 118 A N 0.559 123.401 122.820 0.036 0.000 1.908 118 A HA -0.168 4.139 4.320 -0.021 0.000 0.218 118 A C 2.073 179.691 177.584 0.057 0.000 1.181 118 A CA 1.566 53.675 52.037 0.121 0.000 0.627 118 A CB -0.513 18.565 19.000 0.130 0.000 0.818 118 A HN 0.402 nan 8.150 nan 0.000 0.445 119 K N -0.307 120.098 120.400 0.008 0.000 2.057 119 K HA -0.029 4.278 4.320 -0.021 0.000 0.207 119 K C 2.320 178.870 176.600 -0.084 0.000 1.049 119 K CA 1.073 57.341 56.287 -0.031 0.000 0.931 119 K CB -0.339 32.148 32.500 -0.023 0.000 0.714 119 K HN 0.437 nan 8.250 nan 0.000 0.440 120 A N 1.718 124.493 122.820 -0.076 0.000 1.902 120 A HA -0.134 4.173 4.320 -0.021 0.000 0.217 120 A C 2.415 179.906 177.584 -0.154 0.000 1.181 120 A CA 1.893 53.884 52.037 -0.076 0.000 0.623 120 A CB -0.743 18.229 19.000 -0.046 0.000 0.818 120 A HN 0.331 nan 8.150 nan 0.000 0.443 121 A N -0.146 122.549 122.820 -0.209 0.000 1.902 121 A HA 0.154 4.462 4.320 -0.021 0.000 0.217 121 A C 2.522 179.759 177.584 -0.578 0.000 1.181 121 A CA 2.150 53.971 52.037 -0.360 0.000 0.623 121 A CB -1.069 17.738 19.000 -0.323 0.000 0.818 121 A HN 1.079 nan 8.150 nan 0.000 0.443 122 A N -0.025 122.420 122.820 -0.625 0.000 1.883 122 A HA 0.098 4.406 4.320 -0.021 0.000 0.217 122 A C 2.532 179.915 177.584 -0.335 0.000 1.186 122 A CA 2.333 54.071 52.037 -0.499 0.000 0.624 122 A CB -1.126 17.724 19.000 -0.249 0.000 0.822 122 A HN 1.131 nan 8.150 nan 0.000 0.444 123 A N -0.226 122.439 122.820 -0.259 0.000 1.940 123 A HA 0.122 4.430 4.320 -0.021 0.000 0.219 123 A C 2.492 179.762 177.584 -0.522 0.000 1.176 123 A CA 2.193 54.111 52.037 -0.197 0.000 0.631 123 A CB -1.007 17.992 19.000 -0.001 0.000 0.814 123 A HN 1.136 nan 8.150 nan 0.000 0.446 124 A N -0.303 122.012 122.820 -0.841 0.000 1.972 124 A HA -0.136 4.171 4.320 -0.021 0.000 0.219 124 A C 1.981 179.086 177.584 -0.799 0.000 1.169 124 A CA 1.736 52.894 52.037 -1.465 0.000 0.635 124 A CB -0.344 18.134 19.000 -0.870 0.000 0.810 124 A HN 0.542 nan 8.150 nan 0.000 0.446 125 K N -1.155 118.952 120.400 -0.488 0.000 2.444 125 K HA 0.238 4.545 4.320 -0.021 0.000 0.193 125 K C 0.883 177.357 176.600 -0.210 0.000 1.024 125 K CA 0.402 56.514 56.287 -0.292 0.000 1.077 125 K CB -0.066 32.292 32.500 -0.238 0.000 0.833 125 K HN 0.606 nan 8.250 nan 0.000 0.517 126 G N 2.839 111.502 108.800 -0.227 0.000 2.273 126 G HA2 -0.290 3.657 3.960 -0.021 0.000 0.280 126 G HA3 -0.290 3.657 3.960 -0.021 0.000 0.280 126 G C -0.071 174.768 174.900 -0.102 0.000 1.047 126 G CA 0.976 46.004 45.100 -0.120 0.000 0.869 126 G HN 0.410 nan 8.290 nan 0.000 0.502 127 M N -2.329 117.189 119.600 -0.138 0.000 2.593 127 M HA 0.813 5.280 4.480 -0.021 0.000 0.290 127 M C -2.993 173.189 176.300 -0.198 0.000 1.244 127 M CA -2.633 52.581 55.300 -0.144 0.000 0.857 127 M CB 1.921 34.453 32.600 -0.114 0.000 1.738 127 M HN -0.112 nan 8.290 nan 0.000 0.461 128 P HA 0.127 nan 4.420 nan 0.000 0.272 128 P C 0.486 177.543 177.300 -0.405 0.000 1.230 128 P CA -0.584 62.264 63.100 -0.420 0.000 0.788 128 P CB 0.586 31.803 31.700 -0.804 0.000 0.949 129 L N 2.745 123.835 121.223 -0.220 0.000 2.013 129 L HA -0.238 4.089 4.340 -0.021 0.000 0.212 129 L C 2.364 179.227 176.870 -0.013 0.000 1.073 129 L CA 1.988 56.801 54.840 -0.045 0.000 0.753 129 L CB -1.788 40.295 42.059 0.040 0.000 0.890 129 L HN 0.505 nan 8.230 nan 0.000 0.432 130 Y N -1.276 119.061 120.300 0.061 0.000 2.207 130 Y HA -0.212 4.325 4.550 -0.022 0.000 0.287 130 Y C 2.427 178.428 175.900 0.168 0.000 1.156 130 Y CA 1.484 59.627 58.100 0.073 0.000 1.182 130 Y CB -1.146 37.301 38.460 -0.021 0.000 0.979 130 Y HN 0.414 nan 8.280 nan 0.000 0.521 131 E N -0.119 119.999 120.200 -0.136 0.000 2.072 131 E HA -0.282 4.056 4.350 -0.021 0.000 0.191 131 E C 2.109 178.790 176.600 0.135 0.000 0.985 131 E CA 1.179 57.660 56.400 0.135 0.000 0.801 131 E CB -0.326 29.348 29.700 -0.045 0.000 0.750 131 E HN 0.666 nan 8.360 nan 0.000 0.452 132 H N 0.682 119.725 119.070 -0.044 0.000 2.352 132 H HA -0.090 4.453 4.556 -0.022 0.000 0.299 132 H C 1.939 177.277 175.328 0.016 0.000 1.097 132 H CA 2.005 58.037 56.048 -0.027 0.000 1.311 132 H CB -0.235 29.490 29.762 -0.061 0.000 1.377 132 H HN 0.194 nan 8.280 nan 0.000 0.504 133 I N 0.014 120.567 120.570 -0.028 0.000 2.163 133 I HA -0.297 3.860 4.170 -0.021 0.000 0.243 133 I C 2.713 178.812 176.117 -0.029 0.000 1.085 133 I CA 1.111 62.377 61.300 -0.056 0.000 1.347 133 I CB -0.583 37.455 38.000 0.064 0.000 1.044 133 I HN 0.423 nan 8.210 nan 0.000 0.408 134 A N 0.467 123.326 122.820 0.066 0.000 1.908 134 A HA -0.245 4.062 4.320 -0.021 0.000 0.218 134 A C 2.214 179.772 177.584 -0.044 0.000 1.181 134 A CA 1.828 53.876 52.037 0.017 0.000 0.627 134 A CB -0.599 18.410 19.000 0.015 0.000 0.818 134 A HN 0.473 nan 8.150 nan 0.000 0.445 135 E N -0.210 119.965 120.200 -0.043 0.000 2.047 135 E HA -0.139 4.198 4.350 -0.021 0.000 0.191 135 E C 1.989 178.529 176.600 -0.100 0.000 0.987 135 E CA 1.133 57.499 56.400 -0.057 0.000 0.799 135 E CB -0.339 29.354 29.700 -0.012 0.000 0.752 135 E HN 0.636 nan 8.360 nan 0.000 0.449 136 L N 1.326 122.432 121.223 -0.194 0.000 2.079 136 L HA -0.207 4.120 4.340 -0.021 0.000 0.210 136 L C 2.379 179.187 176.870 -0.102 0.000 1.081 136 L CA 0.936 55.665 54.840 -0.185 0.000 0.752 136 L CB -0.504 41.386 42.059 -0.281 0.000 0.896 136 L HN 0.228 nan 8.230 nan 0.000 0.433 137 N N 0.049 118.699 118.700 -0.083 0.000 2.494 137 N HA -0.101 4.626 4.740 -0.021 0.000 0.182 137 N C 1.217 176.696 175.510 -0.051 0.000 1.076 137 N CA 0.707 53.724 53.050 -0.055 0.000 0.908 137 N CB 0.255 38.718 38.487 -0.039 0.000 0.967 137 N HN 0.420 nan 8.380 nan 0.000 0.449 138 G N 0.696 109.463 108.800 -0.056 0.000 2.147 138 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.244 138 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.244 138 G C 0.197 175.065 174.900 -0.054 0.000 1.005 138 G CA 0.764 45.835 45.100 -0.049 0.000 0.713 138 G HN 0.498 nan 8.290 nan 0.000 0.515 139 T N -1.189 113.326 114.554 -0.066 0.000 3.585 139 T HA 0.586 4.924 4.350 -0.021 0.000 0.252 139 T C -2.188 172.438 174.700 -0.124 0.000 1.382 139 T CA -1.246 60.803 62.100 -0.085 0.000 1.584 139 T CB 2.280 71.098 68.868 -0.083 0.000 0.892 139 T HN 0.237 nan 8.240 nan 0.000 0.671 140 P HA 0.261 nan 4.420 nan 0.000 0.267 140 P C 1.217 178.406 177.300 -0.185 0.000 1.205 140 P CA 0.880 63.915 63.100 -0.108 0.000 0.765 140 P CB 0.560 32.226 31.700 -0.058 0.000 0.828 141 G N 2.169 110.790 108.800 -0.299 0.000 2.189 141 G HA2 -0.291 3.656 3.960 -0.021 0.000 0.267 141 G HA3 -0.291 3.656 3.960 -0.021 0.000 0.267 141 G C 0.258 174.679 174.900 -0.798 0.000 0.975 141 G CA 0.330 45.136 45.100 -0.490 0.000 0.644 141 G HN 0.771 nan 8.290 nan 0.000 0.537 142 K N 0.274 120.274 120.400 -0.668 0.000 2.285 142 K HA 0.561 4.868 4.320 -0.021 0.000 0.286 142 K C -0.866 175.429 176.600 -0.509 0.000 1.072 142 K CA -0.506 55.516 56.287 -0.441 0.000 0.913 142 K CB 0.264 32.635 32.500 -0.215 0.000 1.067 142 K HN 0.206 nan 8.250 nan 0.000 0.479 143 Y N 0.388 120.696 120.300 0.013 0.000 2.553 143 Y HA 0.329 4.866 4.550 -0.022 0.000 0.347 143 Y C -0.144 175.748 175.900 -0.013 0.000 1.019 143 Y CA -0.887 57.215 58.100 0.003 0.000 1.032 143 Y CB 2.304 40.763 38.460 -0.002 0.000 1.284 143 Y HN 0.684 nan 8.280 nan 0.000 0.466 144 S N 1.564 117.356 115.700 0.154 0.000 2.588 144 S HA 0.752 5.209 4.470 -0.021 0.000 0.275 144 S C -1.392 173.235 174.600 0.046 0.000 1.130 144 S CA -1.047 57.197 58.200 0.073 0.000 0.855 144 S CB 1.603 64.816 63.200 0.021 0.000 1.116 144 S HN 0.412 nan 8.310 nan 0.000 0.472 145 M N 3.003 122.635 119.600 0.053 0.000 2.144 145 M HA 0.453 4.920 4.480 -0.021 0.000 0.356 145 M C -2.509 173.841 176.300 0.083 0.000 1.217 145 M CA -2.813 52.535 55.300 0.080 0.000 1.087 145 M CB 0.407 33.098 32.600 0.151 0.000 1.609 145 M HN 0.526 nan 8.290 nan 0.000 0.467 146 P HA 0.162 nan 4.420 nan 0.000 0.275 146 P C -0.467 176.861 177.300 0.046 0.000 1.228 146 P CA -0.381 62.722 63.100 0.005 0.000 0.786 146 P CB 0.734 32.434 31.700 -0.001 0.000 0.927 147 V N 5.582 125.441 119.914 -0.092 0.000 2.415 147 V HA 0.127 4.234 4.120 -0.021 0.000 0.267 147 V C -1.632 174.491 176.094 0.049 0.000 1.042 147 V CA -1.274 60.992 62.300 -0.056 0.000 1.000 147 V CB 0.268 31.966 31.823 -0.209 0.000 1.015 147 V HN 0.585 nan 8.190 nan 0.000 0.478 148 P HA 0.242 nan 4.420 nan 0.000 0.280 148 P C -0.628 176.713 177.300 0.069 0.000 1.244 148 P CA -0.436 62.737 63.100 0.121 0.000 0.784 148 P CB 0.887 32.728 31.700 0.236 0.000 0.913 149 M N 2.482 122.103 119.600 0.034 0.000 2.088 149 M HA 0.543 5.010 4.480 -0.021 0.000 0.346 149 M C -0.552 175.769 176.300 0.035 0.000 1.111 149 M CA -0.257 55.058 55.300 0.026 0.000 1.017 149 M CB 0.928 33.532 32.600 0.006 0.000 1.568 149 M HN 0.089 nan 8.290 nan 0.000 0.445 150 M N 3.492 123.124 119.600 0.053 0.000 2.167 150 M HA 0.329 4.796 4.480 -0.021 0.000 0.333 150 M C -0.078 176.267 176.300 0.076 0.000 1.030 150 M CA -0.505 54.835 55.300 0.066 0.000 0.963 150 M CB 1.393 34.008 32.600 0.024 0.000 1.589 150 M HN 0.774 nan 8.290 nan 0.000 0.431 151 N N 2.239 120.990 118.700 0.086 0.000 2.293 151 N HA -0.046 4.681 4.740 -0.021 0.000 0.253 151 N C -0.343 175.242 175.510 0.124 0.000 1.248 151 N CA 0.785 53.904 53.050 0.114 0.000 0.845 151 N CB 0.910 39.474 38.487 0.128 0.000 1.073 151 N HN 0.749 nan 8.380 nan 0.000 0.464 152 I N 3.353 124.023 120.570 0.167 0.000 4.317 152 I HA 0.313 4.470 4.170 -0.021 0.000 0.289 152 I C -0.632 175.633 176.117 0.247 0.000 1.164 152 I CA 0.149 61.573 61.300 0.208 0.000 1.312 152 I CB 0.458 38.581 38.000 0.206 0.000 1.569 152 I HN 0.431 nan 8.210 nan 0.000 0.450 153 I N 2.075 122.800 120.570 0.258 0.000 2.499 153 I HA 0.367 4.524 4.170 -0.021 0.000 0.288 153 I C -0.970 175.314 176.117 0.278 0.000 1.048 153 I CA -0.549 60.916 61.300 0.276 0.000 1.062 153 I CB 1.389 39.543 38.000 0.257 0.000 1.238 153 I HN 0.069 nan 8.210 nan 0.000 0.426 154 N N 3.297 122.135 118.700 0.230 0.000 2.456 154 N HA 0.789 5.516 4.740 -0.021 0.000 0.296 154 N C 0.133 175.764 175.510 0.202 0.000 1.102 154 N CA -0.176 52.997 53.050 0.206 0.000 0.924 154 N CB 2.398 41.001 38.487 0.193 0.000 1.186 154 N HN 0.867 nan 8.380 nan 0.000 0.492 155 G N -1.446 107.457 108.800 0.171 0.000 3.021 155 G HA2 0.599 4.546 3.960 -0.021 0.000 0.290 155 G HA3 0.599 4.546 3.960 -0.021 0.000 0.290 155 G C 0.234 175.210 174.900 0.127 0.000 1.291 155 G CA 0.012 45.207 45.100 0.159 0.000 0.834 155 G HN 0.724 nan 8.290 nan 0.000 0.564 156 G N -0.143 108.735 108.800 0.129 0.000 2.651 156 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.315 156 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.315 156 G C 0.949 175.912 174.900 0.104 0.000 1.258 156 G CA 0.942 46.113 45.100 0.118 0.000 1.002 156 G HN 0.722 nan 8.290 nan 0.000 0.551 157 E N 0.923 121.162 120.200 0.064 0.000 2.478 157 E HA -0.002 4.335 4.350 -0.021 0.000 0.198 157 E C 1.636 178.384 176.600 0.246 0.000 1.046 157 E CA 0.841 57.305 56.400 0.108 0.000 0.870 157 E CB -0.154 29.583 29.700 0.061 0.000 0.818 157 E HN 0.767 nan 8.360 nan 0.000 0.527 158 H N -0.785 118.313 119.070 0.047 0.000 2.507 158 H HA 0.476 5.018 4.556 -0.022 0.000 0.294 158 H C 0.300 175.664 175.328 0.060 0.000 1.064 158 H CA -0.205 55.870 56.048 0.045 0.000 1.138 158 H CB 0.683 30.469 29.762 0.040 0.000 1.515 158 H HN 0.016 nan 8.280 nan 0.000 0.547 159 A N 0.331 123.256 122.820 0.175 0.000 2.536 159 A HA 0.279 4.586 4.320 -0.021 0.000 0.293 159 A C -1.498 176.150 177.584 0.106 0.000 1.119 159 A CA -0.735 51.381 52.037 0.131 0.000 0.654 159 A CB 1.412 20.497 19.000 0.142 0.000 1.291 159 A HN 0.172 nan 8.150 nan 0.000 0.439 160 D N 0.217 120.672 120.400 0.092 0.000 2.886 160 D HA 0.368 4.995 4.640 -0.021 0.000 0.355 160 D C -0.390 175.955 176.300 0.075 0.000 1.274 160 D CA -0.095 53.951 54.000 0.077 0.000 0.836 160 D CB -0.216 40.622 40.800 0.064 0.000 1.109 160 D HN 0.617 nan 8.370 nan 0.000 0.488 161 N N -0.689 118.063 118.700 0.086 0.000 3.201 161 N HA 0.320 5.047 4.740 -0.021 0.000 0.344 161 N C -0.290 175.271 175.510 0.084 0.000 1.465 161 N CA -0.762 52.337 53.050 0.082 0.000 0.731 161 N CB 0.120 38.662 38.487 0.091 0.000 1.677 161 N HN -0.161 nan 8.380 nan 0.000 0.631 162 N N -1.261 117.489 118.700 0.083 0.000 2.453 162 N HA 0.272 4.999 4.740 -0.021 0.000 0.270 162 N C -1.581 173.990 175.510 0.102 0.000 1.195 162 N CA -0.268 52.832 53.050 0.083 0.000 0.902 162 N CB 0.032 38.559 38.487 0.067 0.000 1.186 162 N HN 0.364 nan 8.380 nan 0.000 0.510 163 V N 0.785 120.774 119.914 0.126 0.000 2.407 163 V HA 0.165 4.272 4.120 -0.021 0.000 0.278 163 V C 0.685 176.877 176.094 0.163 0.000 1.037 163 V CA -0.539 61.860 62.300 0.165 0.000 0.900 163 V CB 1.570 33.519 31.823 0.210 0.000 0.983 163 V HN 0.255 nan 8.190 nan 0.000 0.459 164 D N 2.739 123.235 120.400 0.161 0.000 2.120 164 D HA 0.006 4.633 4.640 -0.021 0.000 0.202 164 D C 0.958 177.416 176.300 0.263 0.000 0.972 164 D CA 0.917 55.017 54.000 0.167 0.000 0.837 164 D CB 0.172 40.974 40.800 0.003 0.000 0.989 164 D HN 0.289 nan 8.370 nan 0.000 0.469 165 I N 1.925 122.616 120.570 0.202 0.000 2.710 165 I HA -0.094 4.063 4.170 -0.021 0.000 0.286 165 I C 1.775 177.885 176.117 -0.013 0.000 1.181 165 I CA 0.571 61.918 61.300 0.078 0.000 1.430 165 I CB 0.820 38.708 38.000 -0.187 0.000 1.367 165 I HN 0.061 nan 8.210 nan 0.000 0.577 166 Q N 4.148 123.905 119.800 -0.073 0.000 2.163 166 Q HA 0.025 4.352 4.340 -0.021 0.000 0.198 166 Q C 0.218 176.166 176.000 -0.087 0.000 0.954 166 Q CA 1.096 56.836 55.803 -0.106 0.000 0.851 166 Q CB 0.612 29.207 28.738 -0.238 0.000 0.928 166 Q HN 0.682 nan 8.270 nan 0.000 0.459 167 E N -0.594 119.495 120.200 -0.184 0.000 2.291 167 E HA 0.276 4.613 4.350 -0.021 0.000 0.276 167 E C -1.703 174.721 176.600 -0.293 0.000 0.896 167 E CA -0.441 55.893 56.400 -0.110 0.000 0.774 167 E CB 1.145 30.840 29.700 -0.010 0.000 1.227 167 E HN 0.024 nan 8.360 nan 0.000 0.413 168 F N 3.031 123.019 119.950 0.062 0.000 2.443 168 F HA 0.550 5.065 4.527 -0.020 0.000 0.335 168 F C 0.336 176.164 175.800 0.048 0.000 1.104 168 F CA -0.377 57.645 58.000 0.037 0.000 1.013 168 F CB 1.473 40.481 39.000 0.014 0.000 1.136 168 F HN 0.268 nan 8.300 nan 0.000 0.470 169 M N 4.326 124.061 119.600 0.225 0.000 2.572 169 M HA 0.571 5.039 4.480 -0.021 0.000 0.299 169 M C -0.962 175.408 176.300 0.116 0.000 1.205 169 M CA -0.834 54.550 55.300 0.140 0.000 0.876 169 M CB 2.936 35.587 32.600 0.084 0.000 1.728 169 M HN 0.498 nan 8.290 nan 0.000 0.458 170 I N -0.522 120.101 120.570 0.088 0.000 2.460 170 I HA 0.534 4.691 4.170 -0.021 0.000 0.298 170 I C -1.163 174.976 176.117 0.037 0.000 0.989 170 I CA -0.629 60.707 61.300 0.059 0.000 1.173 170 I CB 1.511 39.543 38.000 0.053 0.000 1.338 170 I HN 0.658 nan 8.210 nan 0.000 0.456 171 Q N 6.408 126.225 119.800 0.027 0.000 2.339 171 Q HA 0.384 4.711 4.340 -0.021 0.000 0.268 171 Q C -2.409 173.599 176.000 0.012 0.000 1.027 171 Q CA -1.855 53.962 55.803 0.023 0.000 0.759 171 Q CB 2.088 30.839 28.738 0.021 0.000 1.244 171 Q HN 0.502 nan 8.270 nan 0.000 0.464 172 P HA -0.049 nan 4.420 nan 0.000 0.226 172 P C 0.949 178.297 177.300 0.081 0.000 1.783 172 P CA 0.069 63.153 63.100 -0.027 0.000 0.980 172 P CB -0.089 31.552 31.700 -0.097 0.000 1.967 173 V N -0.448 119.504 119.914 0.064 0.000 2.594 173 V HA -0.051 4.056 4.120 -0.021 0.000 0.253 173 V C 2.168 178.334 176.094 0.119 0.000 1.069 173 V CA 2.049 64.399 62.300 0.083 0.000 1.082 173 V CB -1.853 29.982 31.823 0.019 0.000 0.680 173 V HN 0.280 nan 8.190 nan 0.000 0.469 174 G N 0.036 108.876 108.800 0.067 0.000 2.650 174 G HA2 0.307 4.255 3.960 -0.021 0.000 0.214 174 G HA3 0.307 4.255 3.960 -0.021 0.000 0.214 174 G C 0.798 175.736 174.900 0.064 0.000 1.136 174 G CA 0.443 45.577 45.100 0.057 0.000 0.789 174 G HN 0.975 nan 8.290 nan 0.000 0.536 175 A N 0.032 122.886 122.820 0.057 0.000 2.406 175 A HA 0.517 4.824 4.320 -0.021 0.000 0.243 175 A C 1.340 178.931 177.584 0.012 0.000 1.082 175 A CA -0.072 51.930 52.037 -0.058 0.000 0.786 175 A CB 0.618 19.447 19.000 -0.285 0.000 1.029 175 A HN 0.108 nan 8.150 nan 0.000 0.495 176 K N -0.209 120.149 120.400 -0.071 0.000 2.354 176 K HA 0.102 4.409 4.320 -0.021 0.000 0.194 176 K C 0.474 177.043 176.600 -0.053 0.000 1.045 176 K CA 1.313 57.608 56.287 0.014 0.000 1.026 176 K CB 0.149 32.655 32.500 0.010 0.000 0.866 176 K HN 0.936 nan 8.250 nan 0.000 0.530 177 T N -3.712 110.659 114.554 -0.306 0.000 2.883 177 T HA 0.265 4.602 4.350 -0.021 0.000 0.296 177 T C 0.881 175.155 174.700 -0.710 0.000 1.117 177 T CA -0.747 61.152 62.100 -0.335 0.000 1.006 177 T CB 1.803 70.572 68.868 -0.166 0.000 1.191 177 T HN -0.244 nan 8.240 nan 0.000 0.508 178 V N 1.025 120.654 119.914 -0.476 0.000 2.515 178 V HA -0.041 4.066 4.120 -0.021 0.000 0.250 178 V C 2.635 178.583 176.094 -0.245 0.000 1.058 178 V CA 2.285 64.360 62.300 -0.376 0.000 1.064 178 V CB -0.732 31.075 31.823 -0.026 0.000 0.675 178 V HN 0.991 nan 8.190 nan 0.000 0.461 179 K N -0.105 120.188 120.400 -0.179 0.000 2.063 179 K HA -0.267 4.040 4.320 -0.021 0.000 0.208 179 K C 2.179 178.691 176.600 -0.147 0.000 1.048 179 K CA 2.199 58.412 56.287 -0.123 0.000 0.928 179 K CB -0.249 32.200 32.500 -0.084 0.000 0.713 179 K HN 0.647 nan 8.250 nan 0.000 0.442 180 E N -0.221 119.863 120.200 -0.193 0.000 2.072 180 E HA -0.177 4.160 4.350 -0.021 0.000 0.191 180 E C 1.792 178.263 176.600 -0.214 0.000 0.985 180 E CA 0.924 57.220 56.400 -0.173 0.000 0.801 180 E CB -0.113 29.487 29.700 -0.167 0.000 0.750 180 E HN 0.438 nan 8.360 nan 0.000 0.452 181 A N 1.002 123.627 122.820 -0.324 0.000 1.940 181 A HA -0.181 4.126 4.320 -0.021 0.000 0.219 181 A C 2.118 179.569 177.584 -0.221 0.000 1.176 181 A CA 1.317 53.187 52.037 -0.278 0.000 0.631 181 A CB -0.575 18.241 19.000 -0.307 0.000 0.814 181 A HN 0.318 nan 8.150 nan 0.000 0.446 182 I N -1.216 119.223 120.570 -0.219 0.000 2.252 182 I HA -0.220 3.937 4.170 -0.021 0.000 0.245 182 I C 2.676 178.683 176.117 -0.183 0.000 1.102 182 I CA 1.580 62.723 61.300 -0.262 0.000 1.385 182 I CB -0.266 37.611 38.000 -0.206 0.000 1.064 182 I HN 0.369 nan 8.210 nan 0.000 0.414 183 R N 1.033 121.467 120.500 -0.111 0.000 2.073 183 R HA -0.186 4.141 4.340 -0.021 0.000 0.234 183 R C 2.357 178.656 176.300 -0.001 0.000 1.134 183 R CA 1.653 57.733 56.100 -0.033 0.000 0.952 183 R CB -0.172 30.123 30.300 -0.008 0.000 0.850 183 R HN 0.234 nan 8.270 nan 0.000 0.433 184 M N -0.395 119.159 119.600 -0.077 0.000 2.080 184 M HA -0.110 4.358 4.480 -0.021 0.000 0.260 184 M C 2.347 178.598 176.300 -0.082 0.000 1.068 184 M CA 1.938 57.143 55.300 -0.160 0.000 1.109 184 M CB -0.543 31.789 32.600 -0.446 0.000 1.342 184 M HN 0.442 nan 8.290 nan 0.000 0.405 185 G N -0.635 108.094 108.800 -0.117 0.000 2.446 185 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.217 185 G HA3 -0.261 3.686 3.960 -0.021 0.000 0.217 185 G C 1.608 176.520 174.900 0.020 0.000 1.168 185 G CA 1.305 46.352 45.100 -0.088 0.000 0.771 185 G HN 0.476 nan 8.290 nan 0.000 0.551 186 S N 0.345 116.054 115.700 0.016 0.000 2.359 186 S HA -0.132 4.325 4.470 -0.021 0.000 0.224 186 S C 2.250 177.085 174.600 0.393 0.000 1.035 186 S CA 1.967 60.269 58.200 0.171 0.000 1.018 186 S CB -0.349 62.941 63.200 0.150 0.000 0.876 186 S HN 0.588 nan 8.310 nan 0.000 0.448 187 E N 0.011 120.400 120.200 0.316 0.000 2.051 187 E HA -0.099 4.238 4.350 -0.021 0.000 0.192 187 E C 2.189 179.058 176.600 0.449 0.000 0.991 187 E CA 1.491 58.127 56.400 0.394 0.000 0.799 187 E CB -0.244 29.689 29.700 0.388 0.000 0.748 187 E HN 0.403 nan 8.360 nan 0.000 0.449 188 V N 1.125 121.251 119.914 0.354 0.000 2.343 188 V HA -0.242 3.865 4.120 -0.021 0.000 0.247 188 V C 2.003 178.279 176.094 0.303 0.000 1.051 188 V CA 1.685 64.169 62.300 0.308 0.000 1.036 188 V CB -0.532 31.415 31.823 0.207 0.000 0.654 188 V HN 0.235 nan 8.190 nan 0.000 0.451 189 F N 1.211 121.236 119.950 0.126 0.000 2.065 189 F HA -0.267 4.247 4.527 -0.021 0.000 0.298 189 F C 2.361 178.211 175.800 0.083 0.000 1.112 189 F CA 2.416 60.463 58.000 0.079 0.000 1.212 189 F CB -0.532 38.411 39.000 -0.094 0.000 0.975 189 F HN 0.273 nan 8.300 nan 0.000 0.476 190 H N -1.807 117.349 119.070 0.144 0.000 2.389 190 H HA -0.116 4.427 4.556 -0.021 0.000 0.299 190 H C 2.257 177.504 175.328 -0.136 0.000 1.081 190 H CA 1.831 57.849 56.048 -0.050 0.000 1.345 190 H CB -0.344 29.417 29.762 -0.002 0.000 1.393 190 H HN 0.332 nan 8.280 nan 0.000 0.520 191 H N -0.341 118.797 119.070 0.114 0.000 2.387 191 H HA -0.106 4.437 4.556 -0.022 0.000 0.299 191 H C 2.207 177.511 175.328 -0.039 0.000 1.090 191 H CA 1.173 57.245 56.048 0.040 0.000 1.332 191 H CB -0.171 29.629 29.762 0.063 0.000 1.386 191 H HN 0.242 nan 8.280 nan 0.000 0.516 192 L N 1.102 122.351 121.223 0.044 0.000 2.046 192 L HA -0.092 4.236 4.340 -0.021 0.000 0.208 192 L C 2.581 179.245 176.870 -0.344 0.000 1.077 192 L CA 1.755 56.537 54.840 -0.098 0.000 0.747 192 L CB -0.882 41.169 42.059 -0.014 0.000 0.896 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 A N -0.455 122.081 122.820 -0.474 0.000 1.892 193 A HA -0.286 4.022 4.320 -0.021 0.000 0.218 193 A C 2.327 179.737 177.584 -0.289 0.000 1.188 193 A CA 2.224 53.932 52.037 -0.548 0.000 0.631 193 A CB -0.571 18.205 19.000 -0.374 0.000 0.822 193 A HN 0.534 nan 8.150 nan 0.000 0.447 194 K N -0.605 119.692 120.400 -0.172 0.000 2.032 194 K HA -0.109 4.199 4.320 -0.021 0.000 0.209 194 K C 1.904 178.452 176.600 -0.087 0.000 1.048 194 K CA 1.558 57.785 56.287 -0.100 0.000 0.927 194 K CB -0.490 31.977 32.500 -0.056 0.000 0.712 194 K HN 0.309 nan 8.250 nan 0.000 0.441 195 V N 1.961 121.826 119.914 -0.082 0.000 2.295 195 V HA -0.247 3.860 4.120 -0.021 0.000 0.246 195 V C 2.257 178.291 176.094 -0.101 0.000 1.049 195 V CA 1.666 63.925 62.300 -0.068 0.000 1.024 195 V CB -0.443 31.349 31.823 -0.050 0.000 0.648 195 V HN 0.279 nan 8.190 nan 0.000 0.447 196 L N -0.671 120.450 121.223 -0.170 0.000 2.046 196 L HA -0.192 4.136 4.340 -0.021 0.000 0.208 196 L C 2.596 179.389 176.870 -0.128 0.000 1.077 196 L CA 1.666 56.402 54.840 -0.173 0.000 0.747 196 L CB -0.627 41.258 42.059 -0.290 0.000 0.896 196 L HN 0.279 nan 8.230 nan 0.000 0.432 197 K N 0.109 120.429 120.400 -0.133 0.000 2.097 197 K HA -0.133 4.174 4.320 -0.021 0.000 0.206 197 K C 2.201 178.765 176.600 -0.059 0.000 1.049 197 K CA 1.313 57.547 56.287 -0.088 0.000 0.933 197 K CB -0.231 32.219 32.500 -0.084 0.000 0.717 197 K HN 0.277 nan 8.250 nan 0.000 0.442 198 A N 1.563 124.349 122.820 -0.056 0.000 2.019 198 A HA -0.163 4.144 4.320 -0.021 0.000 0.219 198 A C 1.559 179.124 177.584 -0.032 0.000 1.164 198 A CA 1.408 53.423 52.037 -0.037 0.000 0.644 198 A CB -0.166 18.816 19.000 -0.031 0.000 0.805 198 A HN 0.204 nan 8.150 nan 0.000 0.449 199 K N -1.306 119.070 120.400 -0.040 0.000 2.404 199 K HA 0.279 4.586 4.320 -0.021 0.000 0.194 199 K C 0.911 177.496 176.600 -0.026 0.000 1.023 199 K CA 0.422 56.691 56.287 -0.030 0.000 1.094 199 K CB 0.071 32.551 32.500 -0.034 0.000 0.841 199 K HN 0.578 nan 8.250 nan 0.000 0.523 200 G N 1.853 110.635 108.800 -0.029 0.000 2.176 200 G HA2 -0.297 3.650 3.960 -0.021 0.000 0.252 200 G HA3 -0.297 3.650 3.960 -0.021 0.000 0.252 200 G C -0.002 174.885 174.900 -0.021 0.000 1.024 200 G CA 0.210 45.297 45.100 -0.022 0.000 0.755 200 G HN 0.171 nan 8.290 nan 0.000 0.507 201 M N -0.501 119.078 119.600 -0.035 0.000 2.444 201 M HA 0.325 4.792 4.480 -0.021 0.000 0.319 201 M C 0.597 176.875 176.300 -0.037 0.000 1.183 201 M CA -0.782 54.499 55.300 -0.031 0.000 1.032 201 M CB 1.110 33.686 32.600 -0.040 0.000 1.569 201 M HN 0.216 nan 8.290 nan 0.000 0.468 202 N N -0.028 118.665 118.700 -0.010 0.000 2.497 202 N HA 0.114 4.841 4.740 -0.021 0.000 0.271 202 N C 0.131 175.646 175.510 0.008 0.000 1.142 202 N CA 0.008 53.063 53.050 0.009 0.000 0.965 202 N CB 0.751 39.259 38.487 0.035 0.000 1.077 202 N HN 0.689 nan 8.380 nan 0.000 0.462 203 T N 0.276 114.840 114.554 0.017 0.000 3.182 203 T HA 0.450 4.787 4.350 -0.021 0.000 0.277 203 T C 0.441 175.277 174.700 0.227 0.000 1.013 203 T CA -0.611 61.523 62.100 0.056 0.000 0.900 203 T CB -0.020 68.775 68.868 -0.121 0.000 1.098 203 T HN 0.477 nan 8.240 nan 0.000 0.543 204 A N 1.677 124.592 122.820 0.159 0.000 2.406 204 A HA 0.670 4.978 4.320 -0.021 0.000 0.243 204 A C 0.583 178.267 177.584 0.167 0.000 1.082 204 A CA -0.374 51.749 52.037 0.143 0.000 0.786 204 A CB 0.168 19.224 19.000 0.092 0.000 1.029 204 A HN 1.028 nan 8.150 nan 0.000 0.495 205 V N -0.534 119.447 119.914 0.112 0.000 2.881 205 V HA 0.901 5.008 4.120 -0.021 0.000 0.316 205 V C 0.609 176.731 176.094 0.045 0.000 1.070 205 V CA -0.077 62.263 62.300 0.067 0.000 0.976 205 V CB 1.096 32.939 31.823 0.033 0.000 1.038 205 V HN 1.272 nan 8.190 nan 0.000 0.446 206 G N 0.662 109.479 108.800 0.028 0.000 2.583 206 G HA2 0.358 4.305 3.960 -0.021 0.000 0.280 206 G HA3 0.358 4.305 3.960 -0.021 0.000 0.280 206 G C 0.118 175.007 174.900 -0.019 0.000 1.376 206 G CA -0.011 45.094 45.100 0.008 0.000 1.043 206 G HN 0.733 nan 8.290 nan 0.000 0.538 207 D N -0.144 120.222 120.400 -0.057 0.000 2.158 207 D HA -0.084 4.543 4.640 -0.021 0.000 0.197 207 D C 1.952 178.211 176.300 -0.069 0.000 0.995 207 D CA 1.258 55.209 54.000 -0.081 0.000 0.846 207 D CB 0.119 40.833 40.800 -0.144 0.000 0.941 207 D HN 0.521 nan 8.370 nan 0.000 0.456 208 E N -1.025 119.149 120.200 -0.043 0.000 2.474 208 E HA 0.336 4.673 4.350 -0.021 0.000 0.195 208 E C 1.300 177.907 176.600 0.013 0.000 1.039 208 E CA 0.428 56.835 56.400 0.012 0.000 0.881 208 E CB 0.521 30.282 29.700 0.101 0.000 0.970 208 E HN 0.214 nan 8.360 nan 0.000 0.486 209 G N 0.020 108.808 108.800 -0.021 0.000 2.157 209 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.248 209 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.248 209 G C 0.545 175.392 174.900 -0.089 0.000 0.979 209 G CA -0.184 44.879 45.100 -0.061 0.000 0.650 209 G HN 0.557 nan 8.290 nan 0.000 0.529 210 G N -1.233 107.527 108.800 -0.066 0.000 2.642 210 G HA2 0.681 4.628 3.960 -0.021 0.000 0.291 210 G HA3 0.681 4.628 3.960 -0.021 0.000 0.291 210 G C -0.518 174.267 174.900 -0.191 0.000 1.345 210 G CA -1.054 43.959 45.100 -0.144 0.000 1.043 210 G HN 0.278 nan 8.290 nan 0.000 0.528 211 Y N -1.120 119.271 120.300 0.152 0.000 2.419 211 Y HA 0.564 5.101 4.550 -0.021 0.000 0.328 211 Y C 0.629 176.585 175.900 0.093 0.000 1.162 211 Y CA -0.675 57.478 58.100 0.088 0.000 1.174 211 Y CB 2.234 40.712 38.460 0.029 0.000 1.228 211 Y HN 0.551 nan 8.280 nan 0.000 0.473 212 A N 2.912 125.876 122.820 0.239 0.000 3.355 212 A HA 0.422 4.729 4.320 -0.021 0.000 0.290 212 A C -2.712 174.953 177.584 0.135 0.000 0.973 212 A CA -1.283 50.858 52.037 0.172 0.000 0.933 212 A CB -0.594 18.491 19.000 0.140 0.000 1.138 212 A HN 0.466 nan 8.150 nan 0.000 0.490 213 P HA 0.118 nan 4.420 nan 0.000 0.274 213 P C -0.276 177.063 177.300 0.066 0.000 1.256 213 P CA -0.397 62.746 63.100 0.071 0.000 0.795 213 P CB 0.687 32.405 31.700 0.030 0.000 1.038 214 N N 0.495 119.223 118.700 0.047 0.000 3.193 214 N HA 0.110 4.837 4.740 -0.021 0.000 0.312 214 N C -0.376 175.160 175.510 0.043 0.000 1.261 214 N CA 0.055 53.134 53.050 0.048 0.000 1.208 214 N CB -1.369 37.141 38.487 0.038 0.000 1.471 214 N HN 0.288 nan 8.380 nan 0.000 0.548 215 L N -0.449 120.805 121.223 0.052 0.000 2.417 215 L HA 0.323 4.650 4.340 -0.021 0.000 0.268 215 L C 1.749 178.652 176.870 0.055 0.000 1.158 215 L CA -0.461 54.406 54.840 0.046 0.000 0.819 215 L CB 1.113 43.200 42.059 0.047 0.000 1.112 215 L HN 0.333 nan 8.230 nan 0.000 0.458 216 G N 0.507 109.335 108.800 0.047 0.000 2.777 216 G HA2 0.134 4.081 3.960 -0.021 0.000 0.211 216 G HA3 0.134 4.081 3.960 -0.021 0.000 0.211 216 G C 0.306 175.245 174.900 0.065 0.000 1.149 216 G CA 0.703 45.834 45.100 0.052 0.000 0.785 216 G HN 0.636 nan 8.290 nan 0.000 0.536 217 S N -1.788 113.955 115.700 0.072 0.000 2.595 217 S HA 0.236 4.693 4.470 -0.021 0.000 0.270 217 S C 0.321 174.982 174.600 0.102 0.000 1.145 217 S CA -0.697 57.559 58.200 0.092 0.000 0.825 217 S CB 0.717 63.968 63.200 0.086 0.000 1.107 217 S HN -0.074 nan 8.310 nan 0.000 0.461 218 N N 1.039 119.829 118.700 0.151 0.000 2.205 218 N HA -0.111 4.616 4.740 -0.021 0.000 0.186 218 N C 1.956 177.471 175.510 0.009 0.000 1.015 218 N CA 1.703 54.863 53.050 0.182 0.000 0.862 218 N CB -0.871 37.789 38.487 0.288 0.000 0.986 218 N HN 0.797 nan 8.380 nan 0.000 0.429 219 A N 1.277 124.120 122.820 0.037 0.000 1.902 219 A HA -0.161 4.147 4.320 -0.021 0.000 0.217 219 A C 2.167 179.726 177.584 -0.042 0.000 1.181 219 A CA 1.367 53.411 52.037 0.013 0.000 0.623 219 A CB -0.542 18.506 19.000 0.078 0.000 0.818 219 A HN 0.349 nan 8.150 nan 0.000 0.443 220 E N -0.260 119.928 120.200 -0.021 0.000 2.106 220 E HA -0.104 4.234 4.350 -0.021 0.000 0.192 220 E C 2.158 178.699 176.600 -0.100 0.000 0.984 220 E CA 0.839 57.219 56.400 -0.034 0.000 0.806 220 E CB -0.209 29.491 29.700 -0.001 0.000 0.750 220 E HN 0.557 nan 8.360 nan 0.000 0.458 221 A N 0.895 123.626 122.820 -0.147 0.000 1.877 221 A HA -0.169 4.138 4.320 -0.021 0.000 0.216 221 A C 2.143 179.445 177.584 -0.470 0.000 1.186 221 A CA 1.157 53.040 52.037 -0.256 0.000 0.620 221 A CB -0.641 18.216 19.000 -0.239 0.000 0.822 221 A HN 0.277 nan 8.150 nan 0.000 0.443 222 L N -0.830 119.994 121.223 -0.664 0.000 2.141 222 L HA -0.129 4.198 4.340 -0.021 0.000 0.209 222 L C 3.031 179.628 176.870 -0.455 0.000 1.094 222 L CA 0.819 55.161 54.840 -0.831 0.000 0.763 222 L CB -0.454 40.772 42.059 -1.387 0.000 0.908 222 L HN 0.435 nan 8.230 nan 0.000 0.437 223 A N 0.226 122.917 122.820 -0.215 0.000 1.858 223 A HA -0.184 4.123 4.320 -0.021 0.000 0.216 223 A C 2.355 179.911 177.584 -0.046 0.000 1.190 223 A CA 2.065 54.083 52.037 -0.030 0.000 0.617 223 A CB -1.018 17.987 19.000 0.008 0.000 0.827 223 A HN 0.290 nan 8.150 nan 0.000 0.443 224 V N -1.623 118.244 119.914 -0.078 0.000 2.407 224 V HA -0.212 3.895 4.120 -0.021 0.000 0.248 224 V C 2.232 178.296 176.094 -0.049 0.000 1.055 224 V CA 1.977 64.243 62.300 -0.057 0.000 1.049 224 V CB -0.977 30.810 31.823 -0.060 0.000 0.662 224 V HN 0.475 nan 8.190 nan 0.000 0.455 225 I N 1.330 121.848 120.570 -0.087 0.000 2.202 225 I HA -0.135 4.023 4.170 -0.021 0.000 0.242 225 I C 3.004 179.113 176.117 -0.014 0.000 1.091 225 I CA 1.642 62.911 61.300 -0.051 0.000 1.368 225 I CB -0.749 37.186 38.000 -0.109 0.000 1.058 225 I HN 0.362 nan 8.210 nan 0.000 0.410 226 A N 0.358 123.167 122.820 -0.017 0.000 1.883 226 A HA -0.305 4.002 4.320 -0.021 0.000 0.217 226 A C 2.325 179.929 177.584 0.032 0.000 1.186 226 A CA 2.188 54.252 52.037 0.044 0.000 0.624 226 A CB -0.765 18.305 19.000 0.117 0.000 0.822 226 A HN 0.514 nan 8.150 nan 0.000 0.444 227 E N -0.316 119.894 120.200 0.016 0.000 2.085 227 E HA -0.153 4.184 4.350 -0.021 0.000 0.194 227 E C 2.146 178.750 176.600 0.007 0.000 0.994 227 E CA 1.126 57.530 56.400 0.007 0.000 0.801 227 E CB -0.262 29.438 29.700 -0.001 0.000 0.743 227 E HN 0.556 nan 8.360 nan 0.000 0.453 228 A N 0.385 123.218 122.820 0.022 0.000 1.898 228 A HA -0.121 4.186 4.320 -0.021 0.000 0.216 228 A C 2.401 180.017 177.584 0.052 0.000 1.181 228 A CA 1.334 53.403 52.037 0.054 0.000 0.620 228 A CB -0.622 18.425 19.000 0.078 0.000 0.819 228 A HN 0.224 nan 8.150 nan 0.000 0.442 229 V N 0.413 120.367 119.914 0.066 0.000 2.287 229 V HA -0.295 3.812 4.120 -0.021 0.000 0.248 229 V C 2.572 178.700 176.094 0.057 0.000 1.053 229 V CA 2.475 64.837 62.300 0.103 0.000 1.027 229 V CB -0.649 31.233 31.823 0.099 0.000 0.646 229 V HN 0.718 nan 8.190 nan 0.000 0.447 230 K N 0.336 120.741 120.400 0.009 0.000 2.026 230 K HA -0.178 4.129 4.320 -0.021 0.000 0.208 230 K C 2.207 178.734 176.600 -0.122 0.000 1.048 230 K CA 1.625 57.890 56.287 -0.037 0.000 0.929 230 K CB -0.403 32.085 32.500 -0.021 0.000 0.713 230 K HN 0.396 nan 8.250 nan 0.000 0.439 231 A N 0.970 123.702 122.820 -0.147 0.000 1.978 231 A HA -0.129 4.178 4.320 -0.021 0.000 0.220 231 A C 2.221 179.403 177.584 -0.670 0.000 1.170 231 A CA 1.945 53.813 52.037 -0.282 0.000 0.636 231 A CB -0.715 18.191 19.000 -0.157 0.000 0.810 231 A HN 0.518 nan 8.150 nan 0.000 0.448 232 A N -1.976 120.481 122.820 -0.604 0.000 2.167 232 A HA 0.390 4.697 4.320 -0.021 0.000 0.214 232 A C 1.796 179.075 177.584 -0.510 0.000 1.151 232 A CA 1.287 52.990 52.037 -0.557 0.000 0.735 232 A CB -0.858 18.146 19.000 0.006 0.000 0.802 232 A HN 1.960 nan 8.150 nan 0.000 0.467 233 G N -2.565 105.979 108.800 -0.427 0.000 2.132 233 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.228 233 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.228 233 G C -0.262 174.306 174.900 -0.554 0.000 1.000 233 G CA 0.264 45.094 45.100 -0.451 0.000 0.693 233 G HN 0.417 nan 8.290 nan 0.000 0.515 234 Y N -0.264 120.009 120.300 -0.044 0.000 2.509 234 Y HA 0.659 5.196 4.550 -0.021 0.000 0.341 234 Y C 0.445 176.336 175.900 -0.015 0.000 1.038 234 Y CA -1.504 56.584 58.100 -0.019 0.000 1.089 234 Y CB 1.382 39.838 38.460 -0.006 0.000 1.241 234 Y HN 0.178 nan 8.280 nan 0.000 0.468 235 E N 2.341 122.646 120.200 0.174 0.000 2.109 235 E HA 0.302 4.639 4.350 -0.021 0.000 0.278 235 E C -1.233 175.419 176.600 0.086 0.000 0.954 235 E CA -0.905 55.550 56.400 0.092 0.000 0.779 235 E CB 0.821 30.558 29.700 0.061 0.000 1.093 235 E HN 0.577 nan 8.360 nan 0.000 0.401 236 L N 4.565 125.832 121.223 0.072 0.000 2.525 236 L HA 0.124 4.451 4.340 -0.021 0.000 0.278 236 L C 1.370 178.270 176.870 0.049 0.000 1.218 236 L CA 2.299 57.178 54.840 0.065 0.000 0.878 236 L CB 0.574 42.678 42.059 0.074 0.000 1.127 236 L HN 0.929 nan 8.230 nan 0.000 0.492 237 G N 2.400 111.227 108.800 0.045 0.000 2.253 237 G HA2 -0.394 3.553 3.960 -0.021 0.000 0.251 237 G HA3 -0.394 3.553 3.960 -0.021 0.000 0.251 237 G C 1.045 175.961 174.900 0.026 0.000 0.998 237 G CA 0.738 45.857 45.100 0.032 0.000 0.621 237 G HN 0.723 nan 8.290 nan 0.000 0.524 238 K N -0.011 120.409 120.400 0.034 0.000 2.313 238 K HA 0.260 4.568 4.320 -0.021 0.000 0.215 238 K C 1.764 178.386 176.600 0.037 0.000 1.109 238 K CA 1.151 57.457 56.287 0.033 0.000 0.895 238 K CB -0.094 32.428 32.500 0.037 0.000 1.234 238 K HN 0.070 nan 8.250 nan 0.000 0.463 239 D N 0.114 120.544 120.400 0.050 0.000 2.162 239 D HA 0.102 4.729 4.640 -0.021 0.000 0.203 239 D C 0.133 176.422 176.300 -0.018 0.000 0.967 239 D CA 0.978 54.995 54.000 0.028 0.000 0.840 239 D CB 0.763 41.614 40.800 0.085 0.000 0.972 239 D HN 0.224 nan 8.370 nan 0.000 0.482 240 I N 0.665 121.238 120.570 0.005 0.000 2.534 240 I HA 0.108 4.266 4.170 -0.021 0.000 0.288 240 I C -0.028 176.104 176.117 0.025 0.000 1.077 240 I CA -0.511 60.788 61.300 -0.002 0.000 1.051 240 I CB 2.358 40.352 38.000 -0.011 0.000 1.234 240 I HN -0.198 nan 8.210 nan 0.000 0.425 241 T N 3.858 118.426 114.554 0.023 0.000 2.937 241 T HA 0.787 5.124 4.350 -0.021 0.000 0.283 241 T C -0.450 174.276 174.700 0.043 0.000 1.012 241 T CA -0.855 61.265 62.100 0.033 0.000 0.997 241 T CB 1.680 70.561 68.868 0.022 0.000 1.136 241 T HN 0.329 nan 8.240 nan 0.000 0.551 242 L N 0.769 122.024 121.223 0.054 0.000 2.346 242 L HA 0.757 5.085 4.340 -0.021 0.000 0.276 242 L C 0.014 176.927 176.870 0.072 0.000 1.006 242 L CA -1.183 53.702 54.840 0.074 0.000 0.817 242 L CB 1.771 43.880 42.059 0.083 0.000 1.272 242 L HN 0.999 nan 8.230 nan 0.000 0.421 243 A N 4.721 127.591 122.820 0.083 0.000 2.380 243 A HA 0.974 5.281 4.320 -0.021 0.000 0.315 243 A C -0.643 176.977 177.584 0.060 0.000 1.101 243 A CA -0.611 51.459 52.037 0.054 0.000 0.771 243 A CB 1.996 21.014 19.000 0.030 0.000 1.287 243 A HN 0.775 nan 8.150 nan 0.000 0.436 244 M N 0.546 120.142 119.600 -0.007 0.000 2.593 244 M HA 0.724 5.191 4.480 -0.021 0.000 0.290 244 M C -2.108 174.122 176.300 -0.116 0.000 1.244 244 M CA -0.597 54.626 55.300 -0.129 0.000 0.857 244 M CB 2.350 34.803 32.600 -0.245 0.000 1.738 244 M HN 0.516 nan 8.290 nan 0.000 0.461 245 D N 1.151 121.450 120.400 -0.167 0.000 2.471 245 D HA 0.434 5.062 4.640 -0.021 0.000 0.245 245 D C -0.086 176.148 176.300 -0.111 0.000 1.116 245 D CA -0.474 53.465 54.000 -0.100 0.000 0.853 245 D CB 1.697 42.454 40.800 -0.072 0.000 1.123 245 D HN 0.752 nan 8.370 nan 0.000 0.540 246 C N 3.158 122.442 119.300 -0.027 0.000 2.450 246 C HA 0.315 4.762 4.460 -0.021 0.000 0.279 246 C C 1.554 176.540 174.990 -0.006 0.000 1.335 246 C CA 0.555 59.625 59.018 0.087 0.000 1.749 246 C CB -1.357 26.532 27.740 0.247 0.000 1.963 246 C HN 0.912 nan 8.230 nan 0.000 0.501 247 A N 0.378 123.141 122.820 -0.095 0.000 2.415 247 A HA -0.102 4.205 4.320 -0.021 0.000 0.292 247 A C 1.331 178.673 177.584 -0.404 0.000 1.452 247 A CA 0.910 52.829 52.037 -0.197 0.000 0.750 247 A CB -1.442 17.422 19.000 -0.227 0.000 1.099 247 A HN 1.069 nan 8.150 nan 0.000 0.391 248 A N 0.446 123.068 122.820 -0.330 0.000 2.172 248 A HA 0.144 4.452 4.320 -0.021 0.000 0.216 248 A C 2.373 179.643 177.584 -0.522 0.000 1.154 248 A CA 1.898 53.599 52.037 -0.560 0.000 0.701 248 A CB -0.796 18.154 19.000 -0.083 0.000 0.789 248 A HN 2.176 nan 8.150 nan 0.000 0.465 249 S N 0.065 115.568 115.700 -0.328 0.000 2.419 249 S HA -0.151 4.306 4.470 -0.021 0.000 0.233 249 S C 1.363 175.820 174.600 -0.238 0.000 1.016 249 S CA 1.227 59.305 58.200 -0.203 0.000 0.974 249 S CB -0.305 62.823 63.200 -0.121 0.000 0.786 249 S HN 0.557 nan 8.310 nan 0.000 0.492 250 E N 1.257 121.197 120.200 -0.433 0.000 2.338 250 E HA -0.008 4.329 4.350 -0.021 0.000 0.197 250 E C 0.747 177.225 176.600 -0.204 0.000 1.007 250 E CA 0.714 56.929 56.400 -0.308 0.000 0.849 250 E CB -0.294 29.236 29.700 -0.283 0.000 0.774 250 E HN 0.989 nan 8.360 nan 0.000 0.506 251 F N -2.484 117.472 119.950 0.009 0.000 2.791 251 F HA 0.278 4.794 4.527 -0.019 0.000 0.316 251 F C 0.137 175.903 175.800 -0.057 0.000 1.134 251 F CA -1.256 56.734 58.000 -0.018 0.000 1.222 251 F CB -0.374 38.610 39.000 -0.026 0.000 1.034 251 F HN -0.260 nan 8.300 nan 0.000 0.516 252 Y N 3.671 123.861 120.300 -0.183 0.000 2.365 252 Y HA 0.537 5.074 4.550 -0.022 0.000 0.340 252 Y C -0.272 175.480 175.900 -0.246 0.000 1.016 252 Y CA -1.079 56.783 58.100 -0.396 0.000 1.196 252 Y CB 0.509 38.707 38.460 -0.436 0.000 1.167 252 Y HN 0.155 nan 8.280 nan 0.000 0.509 253 K N 5.019 125.059 120.400 -0.601 0.000 2.565 253 K HA 0.183 4.490 4.320 -0.021 0.000 0.251 253 K C -1.264 175.042 176.600 -0.490 0.000 0.956 253 K CA -0.505 55.519 56.287 -0.438 0.000 0.809 253 K CB 1.014 33.390 32.500 -0.208 0.000 1.267 253 K HN 0.703 nan 8.250 nan 0.000 0.438 254 D N 3.019 123.157 120.400 -0.437 0.000 2.686 254 D HA -0.192 4.435 4.640 -0.021 0.000 0.235 254 D C 0.689 176.770 176.300 -0.365 0.000 1.160 254 D CA 1.988 55.796 54.000 -0.320 0.000 0.645 254 D CB -1.010 39.676 40.800 -0.191 0.000 1.039 254 D HN 1.104 nan 8.370 nan 0.000 0.423 255 G N -0.714 107.706 108.800 -0.633 0.000 2.189 255 G HA2 -0.382 3.565 3.960 -0.021 0.000 0.267 255 G HA3 -0.382 3.565 3.960 -0.021 0.000 0.267 255 G C 0.401 175.143 174.900 -0.262 0.000 0.975 255 G CA 1.162 46.016 45.100 -0.411 0.000 0.644 255 G HN 0.535 nan 8.290 nan 0.000 0.537 256 K N -1.148 119.007 120.400 -0.410 0.000 2.350 256 K HA 0.643 4.950 4.320 -0.021 0.000 0.241 256 K C -1.156 175.276 176.600 -0.281 0.000 0.994 256 K CA -0.978 55.215 56.287 -0.157 0.000 0.839 256 K CB 1.453 33.919 32.500 -0.058 0.000 1.244 256 K HN 0.086 nan 8.250 nan 0.000 0.443 257 Y N 0.490 120.844 120.300 0.091 0.000 2.356 257 Y HA 0.284 4.821 4.550 -0.022 0.000 0.334 257 Y C -0.504 175.428 175.900 0.053 0.000 0.958 257 Y CA -0.968 57.160 58.100 0.047 0.000 1.196 257 Y CB 1.310 39.615 38.460 -0.259 0.000 1.137 257 Y HN 0.071 nan 8.280 nan 0.000 0.485 258 V N 5.660 125.651 119.914 0.128 0.000 2.334 258 V HA 0.149 4.256 4.120 -0.021 0.000 0.281 258 V C 0.294 176.384 176.094 -0.007 0.000 1.016 258 V CA -0.509 61.829 62.300 0.063 0.000 0.832 258 V CB 1.206 33.043 31.823 0.023 0.000 0.999 258 V HN 0.747 nan 8.190 nan 0.000 0.439 259 L N 4.329 125.492 121.223 -0.100 0.000 2.168 259 L HA 0.387 4.714 4.340 -0.021 0.000 0.203 259 L C 1.919 178.731 176.870 -0.096 0.000 1.078 259 L CA 1.770 56.433 54.840 -0.295 0.000 0.780 259 L CB -0.432 41.425 42.059 -0.336 0.000 0.939 259 L HN 0.939 nan 8.230 nan 0.000 0.451 260 A N -0.499 122.304 122.820 -0.027 0.000 2.860 260 A HA -0.123 4.184 4.320 -0.021 0.000 0.267 260 A C 1.271 178.866 177.584 0.017 0.000 1.421 260 A CA 0.933 52.974 52.037 0.007 0.000 0.831 260 A CB -2.148 16.867 19.000 0.026 0.000 1.041 260 A HN 0.584 nan 8.150 nan 0.000 0.623 261 G N -2.218 106.588 108.800 0.010 0.000 4.250 261 G HA2 0.478 4.425 3.960 -0.021 0.000 0.242 261 G HA3 0.478 4.425 3.960 -0.021 0.000 0.242 261 G C -0.147 174.788 174.900 0.059 0.000 1.075 261 G CA 1.028 46.152 45.100 0.040 0.000 0.846 261 G HN 0.597 nan 8.290 nan 0.000 0.445 267 F N 1.989 121.968 119.950 0.048 0.000 2.396 267 F HA 0.495 5.009 4.527 -0.022 0.000 0.343 267 F C 1.682 177.600 175.800 0.197 0.000 1.104 267 F CA 0.675 58.750 58.000 0.125 0.000 1.161 267 F CB 1.505 40.620 39.000 0.191 0.000 1.146 267 F HN 0.567 nan 8.300 nan 0.000 0.522 268 T N -1.172 113.572 114.554 0.316 0.000 2.766 268 T HA 0.039 4.376 4.350 -0.021 0.000 0.295 268 T C 1.404 176.319 174.700 0.358 0.000 1.024 268 T CA -0.260 62.004 62.100 0.273 0.000 1.018 268 T CB 1.276 70.230 68.868 0.143 0.000 1.002 268 T HN 0.608 nan 8.240 nan 0.000 0.532 269 S N 0.178 116.063 115.700 0.309 0.000 2.359 269 S HA -0.197 4.261 4.470 -0.021 0.000 0.224 269 S C 1.998 176.643 174.600 0.076 0.000 1.035 269 S CA 1.927 60.264 58.200 0.229 0.000 1.018 269 S CB -0.802 62.514 63.200 0.192 0.000 0.876 269 S HN 0.912 nan 8.310 nan 0.000 0.448 270 E N 0.449 120.630 120.200 -0.031 0.000 2.077 270 E HA -0.203 4.134 4.350 -0.021 0.000 0.193 270 E C 1.799 178.465 176.600 0.110 0.000 0.989 270 E CA 1.415 57.720 56.400 -0.158 0.000 0.800 270 E CB -0.519 28.941 29.700 -0.401 0.000 0.746 270 E HN 0.649 nan 8.360 nan 0.000 0.452 271 E N -0.118 120.223 120.200 0.235 0.000 2.106 271 E HA -0.132 4.205 4.350 -0.021 0.000 0.192 271 E C 1.813 178.683 176.600 0.450 0.000 0.984 271 E CA 0.984 57.627 56.400 0.404 0.000 0.806 271 E CB -0.232 29.723 29.700 0.424 0.000 0.750 271 E HN 0.254 nan 8.360 nan 0.000 0.458 272 F N 1.646 121.678 119.950 0.136 0.000 2.186 272 F HA -0.155 4.359 4.527 -0.021 0.000 0.299 272 F C 2.282 178.017 175.800 -0.108 0.000 1.090 272 F CA 1.343 59.242 58.000 -0.168 0.000 1.307 272 F CB -0.356 38.397 39.000 -0.411 0.000 1.019 272 F HN -0.119 nan 8.300 nan 0.000 0.489 273 T N -0.690 113.787 114.554 -0.128 0.000 2.720 273 T HA -0.220 4.117 4.350 -0.021 0.000 0.268 273 T C 1.756 176.306 174.700 -0.249 0.000 1.037 273 T CA 1.856 63.810 62.100 -0.244 0.000 1.144 273 T CB -0.463 68.306 68.868 -0.166 0.000 0.864 273 T HN 0.357 nan 8.240 nan 0.000 0.444 274 H N -0.400 118.703 119.070 0.055 0.000 2.462 274 H HA 0.092 4.635 4.556 -0.021 0.000 0.292 274 H C 2.013 177.345 175.328 0.007 0.000 1.049 274 H CA 0.588 56.664 56.048 0.047 0.000 1.334 274 H CB -0.551 29.286 29.762 0.125 0.000 1.404 274 H HN 0.391 nan 8.280 nan 0.000 0.544 275 F N 1.626 121.523 119.950 -0.089 0.000 2.134 275 F HA -0.155 4.359 4.527 -0.022 0.000 0.299 275 F C 2.139 177.750 175.800 -0.314 0.000 1.097 275 F CA 0.986 58.851 58.000 -0.226 0.000 1.264 275 F CB -0.499 38.169 39.000 -0.554 0.000 1.001 275 F HN -0.027 nan 8.300 nan 0.000 0.479 276 L N 0.049 120.971 121.223 -0.502 0.000 2.056 276 L HA -0.182 4.145 4.340 -0.021 0.000 0.207 276 L C 2.527 179.214 176.870 -0.304 0.000 1.078 276 L CA 1.777 56.320 54.840 -0.495 0.000 0.749 276 L CB -0.913 40.873 42.059 -0.455 0.000 0.901 276 L HN 0.216 nan 8.230 nan 0.000 0.433 277 E N 0.593 120.678 120.200 -0.193 0.000 2.097 277 E HA -0.280 4.057 4.350 -0.021 0.000 0.196 277 E C 1.975 178.515 176.600 -0.100 0.000 1.000 277 E CA 1.628 57.972 56.400 -0.094 0.000 0.804 277 E CB 0.081 29.796 29.700 0.024 0.000 0.740 277 E HN 0.492 nan 8.360 nan 0.000 0.454 278 E N 0.193 120.315 120.200 -0.131 0.000 2.077 278 E HA -0.189 4.148 4.350 -0.021 0.000 0.193 278 E C 2.258 178.763 176.600 -0.159 0.000 0.989 278 E CA 1.038 57.361 56.400 -0.129 0.000 0.800 278 E CB -0.059 29.564 29.700 -0.128 0.000 0.746 278 E HN 0.342 nan 8.360 nan 0.000 0.452 279 L N 0.717 121.787 121.223 -0.254 0.000 2.083 279 L HA -0.151 4.177 4.340 -0.021 0.000 0.209 279 L C 2.814 179.666 176.870 -0.030 0.000 1.083 279 L CA 1.569 56.319 54.840 -0.151 0.000 0.752 279 L CB -0.822 41.095 42.059 -0.238 0.000 0.899 279 L HN 0.326 nan 8.230 nan 0.000 0.433 280 T N -3.809 110.706 114.554 -0.064 0.000 3.035 280 T HA -0.065 4.272 4.350 -0.021 0.000 0.268 280 T C 1.803 176.488 174.700 -0.025 0.000 1.109 280 T CA 0.424 62.509 62.100 -0.025 0.000 1.119 280 T CB -0.002 68.839 68.868 -0.045 0.000 0.900 280 T HN 0.084 nan 8.240 nan 0.000 0.503 281 K N 1.155 121.527 120.400 -0.047 0.000 2.137 281 K HA 0.111 4.418 4.320 -0.021 0.000 0.202 281 K C 2.358 178.909 176.600 -0.082 0.000 1.052 281 K CA 0.938 57.192 56.287 -0.055 0.000 0.961 281 K CB -0.528 31.938 32.500 -0.056 0.000 0.741 281 K HN 0.556 nan 8.250 nan 0.000 0.452 282 Q N -0.788 118.953 119.800 -0.099 0.000 2.123 282 Q HA -0.056 4.271 4.340 -0.021 0.000 0.199 282 Q C -0.245 175.524 176.000 -0.385 0.000 0.966 282 Q CA 1.075 56.742 55.803 -0.227 0.000 0.845 282 Q CB 0.361 28.985 28.738 -0.190 0.000 0.907 282 Q HN 0.149 nan 8.270 nan 0.000 0.439 283 Y N -0.642 119.626 120.300 -0.053 0.000 2.570 283 Y HA 0.345 4.882 4.550 -0.021 0.000 0.345 283 Y C -2.105 173.777 175.900 -0.029 0.000 1.014 283 Y CA -2.812 55.264 58.100 -0.041 0.000 1.063 283 Y CB 1.688 40.121 38.460 -0.045 0.000 1.272 283 Y HN 0.035 nan 8.280 nan 0.000 0.477 284 P HA 0.162 nan 4.420 nan 0.000 0.228 284 P C -0.508 176.839 177.300 0.079 0.000 1.748 284 P CA 0.425 63.574 63.100 0.082 0.000 0.909 284 P CB -0.674 31.064 31.700 0.063 0.000 1.882 285 I N 1.344 121.966 120.570 0.088 0.000 2.436 285 I HA -0.025 4.132 4.170 -0.021 0.000 0.289 285 I C 1.718 177.851 176.117 0.026 0.000 1.083 285 I CA -0.044 61.294 61.300 0.064 0.000 1.372 285 I CB 1.111 39.153 38.000 0.070 0.000 1.408 285 I HN -0.008 nan 8.210 nan 0.000 0.516 286 V N 1.573 121.497 119.914 0.018 0.000 3.477 286 V HA 0.311 4.419 4.120 -0.021 0.000 0.297 286 V C 0.432 176.517 176.094 -0.014 0.000 1.433 286 V CA -0.004 62.294 62.300 -0.003 0.000 1.052 286 V CB 0.496 32.316 31.823 -0.005 0.000 0.895 286 V HN 0.620 nan 8.190 nan 0.000 0.438 287 S N 0.312 116.008 115.700 -0.007 0.000 2.572 287 S HA 0.794 5.251 4.470 -0.021 0.000 0.274 287 S C -1.180 173.411 174.600 -0.014 0.000 1.150 287 S CA -0.494 57.697 58.200 -0.016 0.000 0.944 287 S CB 1.540 64.732 63.200 -0.013 0.000 1.071 287 S HN 0.363 nan 8.310 nan 0.000 0.479 288 I N 3.629 124.187 120.570 -0.020 0.000 2.468 288 I HA 0.390 4.547 4.170 -0.021 0.000 0.284 288 I C -0.214 175.905 176.117 0.003 0.000 1.038 288 I CA -0.465 60.824 61.300 -0.018 0.000 1.083 288 I CB 1.838 39.820 38.000 -0.030 0.000 1.223 288 I HN 0.607 nan 8.210 nan 0.000 0.443 289 E N 6.087 126.287 120.200 0.000 0.000 2.197 289 E HA 0.141 4.478 4.350 -0.021 0.000 0.281 289 E C -0.704 175.918 176.600 0.037 0.000 0.995 289 E CA -0.416 55.991 56.400 0.012 0.000 0.808 289 E CB 0.801 30.500 29.700 -0.002 0.000 1.093 289 E HN 0.491 nan 8.360 nan 0.000 0.394 290 D N 3.226 123.671 120.400 0.075 0.000 2.735 290 D HA -0.168 4.459 4.640 -0.021 0.000 0.235 290 D C 0.748 177.130 176.300 0.137 0.000 1.175 290 D CA 1.047 55.132 54.000 0.142 0.000 0.683 290 D CB -1.089 39.734 40.800 0.039 0.000 1.008 290 D HN 0.749 nan 8.370 nan 0.000 0.416 291 G N -0.980 107.917 108.800 0.161 0.000 2.598 291 G HA2 0.195 4.142 3.960 -0.021 0.000 0.215 291 G HA3 0.195 4.142 3.960 -0.021 0.000 0.215 291 G C 0.766 175.606 174.900 -0.100 0.000 1.131 291 G CA 0.399 45.534 45.100 0.059 0.000 0.785 291 G HN 0.406 nan 8.290 nan 0.000 0.539 292 L N -1.421 119.557 121.223 -0.409 0.000 2.403 292 L HA 0.364 4.691 4.340 -0.021 0.000 0.253 292 L C -0.723 176.012 176.870 -0.224 0.000 1.045 292 L CA -1.170 53.323 54.840 -0.578 0.000 0.845 292 L CB 2.036 43.423 42.059 -1.120 0.000 1.447 292 L HN -0.128 nan 8.230 nan 0.000 0.411 293 D N 0.718 121.017 120.400 -0.167 0.000 2.414 293 D HA -0.039 4.588 4.640 -0.021 0.000 0.242 293 D C 0.668 176.977 176.300 0.015 0.000 1.129 293 D CA 0.019 53.874 54.000 -0.242 0.000 0.885 293 D CB 1.685 41.940 40.800 -0.907 0.000 1.198 293 D HN 0.721 nan 8.370 nan 0.000 0.437 294 E N 1.211 121.465 120.200 0.090 0.000 2.219 294 E HA -0.251 4.086 4.350 -0.021 0.000 0.198 294 E C 1.549 178.350 176.600 0.335 0.000 0.998 294 E CA 1.808 58.324 56.400 0.195 0.000 0.818 294 E CB -0.307 29.453 29.700 0.100 0.000 0.741 294 E HN 0.326 nan 8.360 nan 0.000 0.477 295 S N -0.585 115.226 115.700 0.184 0.000 2.496 295 S HA -0.062 4.395 4.470 -0.021 0.000 0.224 295 S C 0.872 175.657 174.600 0.307 0.000 0.996 295 S CA 0.391 58.717 58.200 0.209 0.000 0.927 295 S CB -0.115 63.153 63.200 0.113 0.000 0.774 295 S HN 0.179 nan 8.310 nan 0.000 0.524 296 D N 0.578 121.120 120.400 0.235 0.000 2.619 296 D HA 0.192 4.819 4.640 -0.021 0.000 0.224 296 D C -0.205 176.323 176.300 0.379 0.000 1.133 296 D CA -0.608 53.515 54.000 0.205 0.000 1.017 296 D CB -0.517 40.265 40.800 -0.029 0.000 1.077 296 D HN 0.351 nan 8.370 nan 0.000 0.503 297 W N 0.859 122.256 121.300 0.163 0.000 2.436 297 W HA -0.017 4.633 4.660 -0.018 0.000 0.284 297 W C 1.763 178.391 176.519 0.182 0.000 1.225 297 W CA 0.211 57.675 57.345 0.198 0.000 1.271 297 W CB 0.037 29.573 29.460 0.125 0.000 1.114 297 W HN 0.256 nan 8.180 nan 0.000 0.559 298 D N -0.962 119.641 120.400 0.339 0.000 2.144 298 D HA -0.109 4.518 4.640 -0.021 0.000 0.200 298 D C 2.389 178.807 176.300 0.196 0.000 0.978 298 D CA 1.789 55.929 54.000 0.233 0.000 0.833 298 D CB -0.990 39.916 40.800 0.178 0.000 0.961 298 D HN 0.218 nan 8.370 nan 0.000 0.470 299 G N 0.005 108.902 108.800 0.161 0.000 2.421 299 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.216 299 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.216 299 G C 1.441 176.372 174.900 0.052 0.000 1.171 299 G CA 0.152 45.300 45.100 0.081 0.000 0.775 299 G HN 0.156 nan 8.290 nan 0.000 0.543 300 F N 1.873 121.832 119.950 0.016 0.000 2.171 300 F HA 0.079 4.593 4.527 -0.021 0.000 0.300 300 F C 2.977 178.744 175.800 -0.056 0.000 1.090 300 F CA 0.698 58.644 58.000 -0.090 0.000 1.293 300 F CB -0.348 38.480 39.000 -0.287 0.000 1.013 300 F HN 0.242 nan 8.300 nan 0.000 0.486 301 A N -1.139 121.800 122.820 0.199 0.000 1.933 301 A HA -0.266 4.041 4.320 -0.021 0.000 0.218 301 A C 2.083 179.749 177.584 0.136 0.000 1.175 301 A CA 1.624 53.749 52.037 0.148 0.000 0.628 301 A CB -1.395 17.706 19.000 0.168 0.000 0.814 301 A HN 0.490 nan 8.150 nan 0.000 0.444 302 Y N 0.133 120.459 120.300 0.042 0.000 2.163 302 Y HA -0.212 4.325 4.550 -0.022 0.000 0.288 302 Y C 2.590 178.471 175.900 -0.031 0.000 1.136 302 Y CA 2.292 60.397 58.100 0.009 0.000 1.147 302 Y CB -0.428 38.035 38.460 0.004 0.000 0.987 302 Y HN 0.467 nan 8.280 nan 0.000 0.509 303 Q N -0.664 119.144 119.800 0.012 0.000 2.135 303 Q HA -0.181 4.147 4.340 -0.021 0.000 0.204 303 Q C 1.848 177.783 176.000 -0.110 0.000 0.981 303 Q CA 2.358 58.100 55.803 -0.101 0.000 0.856 303 Q CB -0.152 28.543 28.738 -0.071 0.000 0.902 303 Q HN 0.477 nan 8.270 nan 0.000 0.425 304 T N 0.279 114.812 114.554 -0.036 0.000 2.857 304 T HA -0.111 4.227 4.350 -0.021 0.000 0.266 304 T C 2.095 176.740 174.700 -0.092 0.000 1.048 304 T CA 1.789 63.859 62.100 -0.049 0.000 1.139 304 T CB -0.328 68.530 68.868 -0.017 0.000 0.874 304 T HN 0.488 nan 8.240 nan 0.000 0.455 305 K N 1.198 121.528 120.400 -0.116 0.000 2.025 305 K HA 0.013 4.321 4.320 -0.021 0.000 0.207 305 K C 2.503 178.993 176.600 -0.183 0.000 1.049 305 K CA 1.484 57.691 56.287 -0.133 0.000 0.933 305 K CB -1.373 31.050 32.500 -0.129 0.000 0.714 305 K HN 0.298 nan 8.250 nan 0.000 0.438 306 V N 0.722 120.453 119.914 -0.304 0.000 2.307 306 V HA -0.132 3.975 4.120 -0.021 0.000 0.245 306 V C 2.391 178.393 176.094 -0.153 0.000 1.045 306 V CA 1.883 64.022 62.300 -0.269 0.000 1.024 306 V CB -0.205 31.366 31.823 -0.418 0.000 0.651 306 V HN 0.506 nan 8.190 nan 0.000 0.449 307 L N -0.659 120.476 121.223 -0.147 0.000 2.575 307 L HA 0.283 4.610 4.340 -0.021 0.000 0.228 307 L C 2.422 179.238 176.870 -0.089 0.000 1.075 307 L CA 0.796 55.573 54.840 -0.105 0.000 0.867 307 L CB -0.563 41.432 42.059 -0.107 0.000 1.097 307 L HN 0.409 nan 8.230 nan 0.000 0.485 308 G N 0.063 108.806 108.800 -0.094 0.000 2.470 308 G HA2 -0.217 3.730 3.960 -0.021 0.000 0.220 308 G HA3 -0.217 3.730 3.960 -0.021 0.000 0.220 308 G C 0.951 175.798 174.900 -0.088 0.000 1.121 308 G CA 0.649 45.692 45.100 -0.096 0.000 0.766 308 G HN 0.266 nan 8.290 nan 0.000 0.553 309 D N 0.194 120.550 120.400 -0.073 0.000 2.269 309 D HA 0.031 4.658 4.640 -0.021 0.000 0.208 309 D C 2.016 178.283 176.300 -0.056 0.000 0.963 309 D CA 0.891 54.855 54.000 -0.060 0.000 0.864 309 D CB 0.123 40.893 40.800 -0.049 0.000 0.936 309 D HN 0.342 nan 8.370 nan 0.000 0.505 310 K N -0.790 119.576 120.400 -0.057 0.000 2.477 310 K HA 0.212 4.519 4.320 -0.021 0.000 0.208 310 K C -0.187 176.384 176.600 -0.049 0.000 1.117 310 K CA -0.082 56.176 56.287 -0.048 0.000 1.039 310 K CB 2.035 34.510 32.500 -0.042 0.000 0.937 310 K HN -0.068 nan 8.250 nan 0.000 0.570 311 I N 1.311 121.846 120.570 -0.059 0.000 2.619 311 I HA 0.195 4.352 4.170 -0.021 0.000 0.292 311 I C -0.500 175.577 176.117 -0.067 0.000 1.100 311 I CA -0.694 60.572 61.300 -0.056 0.000 1.043 311 I CB 1.874 39.840 38.000 -0.057 0.000 1.239 311 I HN 0.045 nan 8.210 nan 0.000 0.420 312 Q N 5.444 125.207 119.800 -0.060 0.000 2.296 312 Q HA 0.440 4.767 4.340 -0.021 0.000 0.262 312 Q C -1.495 174.469 176.000 -0.059 0.000 0.981 312 Q CA -0.142 55.619 55.803 -0.070 0.000 0.905 312 Q CB 0.797 29.502 28.738 -0.056 0.000 1.186 312 Q HN 0.536 nan 8.270 nan 0.000 0.399 313 L N 5.174 126.351 121.223 -0.076 0.000 2.324 313 L HA 0.392 4.719 4.340 -0.021 0.000 0.274 313 L C -1.005 175.838 176.870 -0.045 0.000 1.012 313 L CA -0.882 53.931 54.840 -0.045 0.000 0.859 313 L CB 1.503 43.538 42.059 -0.040 0.000 1.224 313 L HN 0.408 nan 8.230 nan 0.000 0.429 314 V N 2.053 121.958 119.914 -0.015 0.000 2.364 314 V HA 0.383 4.490 4.120 -0.021 0.000 0.272 314 V C 0.942 177.030 176.094 -0.010 0.000 1.036 314 V CA -0.517 61.789 62.300 0.009 0.000 0.880 314 V CB 1.258 33.087 31.823 0.011 0.000 0.991 314 V HN 0.793 nan 8.190 nan 0.000 0.460 315 G N 2.505 111.321 108.800 0.026 0.000 2.349 315 G HA2 0.345 4.292 3.960 -0.021 0.000 0.281 315 G HA3 0.345 4.292 3.960 -0.021 0.000 0.281 315 G C 0.096 175.015 174.900 0.033 0.000 1.182 315 G CA -0.046 44.961 45.100 -0.157 0.000 0.899 315 G HN 0.780 nan 8.290 nan 0.000 0.455 316 D N 1.349 121.727 120.400 -0.038 0.000 3.013 316 D HA -0.067 4.561 4.640 -0.021 0.000 0.256 316 D C 1.613 177.916 176.300 0.005 0.000 1.573 316 D CA 0.234 54.246 54.000 0.021 0.000 1.197 316 D CB -0.000 40.811 40.800 0.019 0.000 1.041 316 D HN 0.284 nan 8.370 nan 0.000 0.304 317 D N -0.500 119.888 120.400 -0.019 0.000 2.178 317 D HA -0.139 4.489 4.640 -0.021 0.000 0.201 317 D C 2.175 178.448 176.300 -0.045 0.000 0.980 317 D CA 0.614 54.607 54.000 -0.011 0.000 0.842 317 D CB -0.267 40.526 40.800 -0.011 0.000 0.948 317 D HN 0.196 nan 8.370 nan 0.000 0.472 318 L N -0.670 120.447 121.223 -0.177 0.000 2.013 318 L HA -0.160 4.167 4.340 -0.021 0.000 0.212 318 L C 1.589 178.242 176.870 -0.361 0.000 1.073 318 L CA 1.840 56.429 54.840 -0.418 0.000 0.753 318 L CB -0.563 40.890 42.059 -1.010 0.000 0.890 318 L HN 0.042 nan 8.230 nan 0.000 0.432 319 F N -1.236 118.708 119.950 -0.011 0.000 2.694 319 F HA 0.241 4.754 4.527 -0.024 0.000 0.292 319 F C 1.399 177.220 175.800 0.034 0.000 1.121 319 F CA 0.367 58.380 58.000 0.021 0.000 1.352 319 F CB -0.594 38.397 39.000 -0.015 0.000 1.107 319 F HN -0.078 nan 8.300 nan 0.000 0.597 320 V N -0.135 119.890 119.914 0.184 0.000 5.257 320 V HA -0.378 3.730 4.120 -0.021 0.000 0.265 320 V C 0.361 176.526 176.094 0.119 0.000 0.646 320 V CA 0.625 62.999 62.300 0.124 0.000 0.650 320 V CB -3.233 28.644 31.823 0.091 0.000 0.424 320 V HN 0.590 nan 8.190 nan 0.000 0.862 321 T N -1.458 113.173 114.554 0.128 0.000 4.040 321 T HA -0.276 4.062 4.350 -0.021 0.000 0.341 321 T C 0.241 174.978 174.700 0.060 0.000 0.758 321 T CA 1.522 63.669 62.100 0.080 0.000 1.893 321 T CB -1.708 67.203 68.868 0.072 0.000 1.886 321 T HN 1.335 nan 8.240 nan 0.000 0.833 322 N N 1.333 120.081 118.700 0.080 0.000 2.469 322 N HA 0.248 4.975 4.740 -0.021 0.000 0.253 322 N C 1.302 176.825 175.510 0.022 0.000 0.970 322 N CA 0.340 53.425 53.050 0.059 0.000 0.940 322 N CB 1.633 40.173 38.487 0.090 0.000 1.128 322 N HN 0.418 nan 8.380 nan 0.000 0.503 323 T N 0.823 115.367 114.554 -0.016 0.000 2.881 323 T HA -0.104 4.234 4.350 -0.021 0.000 0.270 323 T C 1.561 176.239 174.700 -0.036 0.000 1.068 323 T CA 0.992 63.057 62.100 -0.057 0.000 1.131 323 T CB 0.172 69.007 68.868 -0.056 0.000 0.871 323 T HN 0.432 nan 8.240 nan 0.000 0.479 324 K N 0.711 121.112 120.400 0.002 0.000 2.097 324 K HA 0.064 4.371 4.320 -0.021 0.000 0.205 324 K C 2.225 178.861 176.600 0.059 0.000 1.050 324 K CA 1.200 57.496 56.287 0.015 0.000 0.938 324 K CB -0.252 32.257 32.500 0.014 0.000 0.718 324 K HN 0.465 nan 8.250 nan 0.000 0.442 325 I N 0.838 121.477 120.570 0.115 0.000 2.286 325 I HA -0.244 3.914 4.170 -0.021 0.000 0.245 325 I C 2.315 178.621 176.117 0.316 0.000 1.104 325 I CA 0.400 61.865 61.300 0.275 0.000 1.397 325 I CB -0.225 37.997 38.000 0.370 0.000 1.072 325 I HN 0.129 nan 8.210 nan 0.000 0.417 326 L N 1.426 122.657 121.223 0.014 0.000 2.046 326 L HA -0.212 4.115 4.340 -0.021 0.000 0.208 326 L C 2.446 179.165 176.870 -0.252 0.000 1.077 326 L CA 1.921 56.507 54.840 -0.424 0.000 0.747 326 L CB -0.678 41.024 42.059 -0.594 0.000 0.896 326 L HN 0.089 nan 8.230 nan 0.000 0.432 327 K N -0.520 119.809 120.400 -0.118 0.000 2.032 327 K HA -0.263 4.045 4.320 -0.021 0.000 0.209 327 K C 2.206 178.815 176.600 0.015 0.000 1.048 327 K CA 1.918 58.155 56.287 -0.083 0.000 0.927 327 K CB -0.249 32.221 32.500 -0.050 0.000 0.712 327 K HN 0.519 nan 8.250 nan 0.000 0.441 328 E N -0.711 119.564 120.200 0.124 0.000 2.077 328 E HA -0.156 4.182 4.350 -0.021 0.000 0.193 328 E C 1.896 178.752 176.600 0.427 0.000 0.989 328 E CA 1.240 57.784 56.400 0.239 0.000 0.800 328 E CB -0.197 29.627 29.700 0.207 0.000 0.746 328 E HN 0.508 nan 8.360 nan 0.000 0.452 329 G N 1.353 110.443 108.800 0.483 0.000 2.446 329 G HA2 -0.263 3.685 3.960 -0.021 0.000 0.217 329 G HA3 -0.263 3.685 3.960 -0.021 0.000 0.217 329 G C 1.587 176.574 174.900 0.145 0.000 1.168 329 G CA 0.987 46.252 45.100 0.274 0.000 0.771 329 G HN 0.240 nan 8.290 nan 0.000 0.551 330 I N 1.556 122.109 120.570 -0.029 0.000 2.127 330 I HA -0.227 3.930 4.170 -0.021 0.000 0.241 330 I C 2.975 179.121 176.117 0.049 0.000 1.075 330 I CA 1.934 63.177 61.300 -0.096 0.000 1.334 330 I CB -0.317 37.479 38.000 -0.340 0.000 1.040 330 I HN 0.493 nan 8.210 nan 0.000 0.405 331 E N 1.274 121.507 120.200 0.056 0.000 2.204 331 E HA -0.217 4.120 4.350 -0.021 0.000 0.194 331 E C 1.667 178.337 176.600 0.118 0.000 0.989 331 E CA 1.032 57.478 56.400 0.077 0.000 0.824 331 E CB -0.257 29.481 29.700 0.064 0.000 0.756 331 E HN 0.463 nan 8.360 nan 0.000 0.477 332 K N 0.234 120.737 120.400 0.173 0.000 2.404 332 K HA 0.123 4.430 4.320 -0.021 0.000 0.194 332 K C 0.529 177.220 176.600 0.152 0.000 1.023 332 K CA 0.386 56.791 56.287 0.197 0.000 1.094 332 K CB 0.656 33.356 32.500 0.335 0.000 0.841 332 K HN 0.313 nan 8.250 nan 0.000 0.523 333 G N 2.324 111.203 108.800 0.132 0.000 2.256 333 G HA2 -0.197 3.750 3.960 -0.021 0.000 0.272 333 G HA3 -0.197 3.750 3.960 -0.021 0.000 0.272 333 G C -0.211 174.731 174.900 0.071 0.000 1.076 333 G CA -0.312 44.853 45.100 0.108 0.000 0.882 333 G HN 0.156 nan 8.290 nan 0.000 0.497 334 I N 0.438 121.046 120.570 0.063 0.000 2.328 334 I HA 0.649 4.806 4.170 -0.021 0.000 0.287 334 I C 1.040 177.142 176.117 -0.024 0.000 1.012 334 I CA 0.158 61.390 61.300 -0.114 0.000 1.195 334 I CB 0.045 37.743 38.000 -0.502 0.000 1.350 334 I HN 1.585 nan 8.210 nan 0.000 0.464 335 A N 6.547 129.287 122.820 -0.134 0.000 6.647 335 A HA -0.245 4.062 4.320 -0.021 0.000 0.236 335 A C 0.406 177.756 177.584 -0.390 0.000 2.220 335 A CA 1.080 53.019 52.037 -0.163 0.000 0.695 335 A CB -0.985 17.928 19.000 -0.146 0.000 0.942 335 A HN 1.086 nan 8.150 nan 0.000 0.371 336 N N -1.374 117.004 118.700 -0.537 0.000 2.217 336 N HA 0.487 5.214 4.740 -0.021 0.000 0.239 336 N C -0.384 174.723 175.510 -0.672 0.000 1.330 336 N CA 0.985 53.409 53.050 -1.042 0.000 0.838 336 N CB 0.819 38.974 38.487 -0.553 0.000 1.287 336 N HN 1.639 nan 8.380 nan 0.000 0.498 337 S N -0.147 115.404 115.700 -0.249 0.000 2.565 337 S HA 0.695 5.152 4.470 -0.021 0.000 0.269 337 S C -2.135 172.571 174.600 0.177 0.000 1.153 337 S CA -0.807 57.397 58.200 0.007 0.000 0.835 337 S CB 1.021 64.200 63.200 -0.035 0.000 1.122 337 S HN 0.277 nan 8.310 nan 0.000 0.462 338 I N 3.022 123.673 120.570 0.135 0.000 2.607 338 I HA 0.542 4.699 4.170 -0.021 0.000 0.290 338 I C -1.692 174.474 176.117 0.083 0.000 1.129 338 I CA -0.985 60.411 61.300 0.160 0.000 1.042 338 I CB 1.475 39.488 38.000 0.022 0.000 1.242 338 I HN 0.666 nan 8.210 nan 0.000 0.421 339 L N 8.131 129.411 121.223 0.095 0.000 2.367 339 L HA 0.387 4.714 4.340 -0.021 0.000 0.275 339 L C -0.577 176.314 176.870 0.035 0.000 1.129 339 L CA 0.097 54.964 54.840 0.046 0.000 0.839 339 L CB 0.740 42.829 42.059 0.050 0.000 1.133 339 L HN 0.349 nan 8.230 nan 0.000 0.453 340 I N 5.580 126.146 120.570 -0.007 0.000 2.306 340 I HA 0.247 4.404 4.170 -0.021 0.000 0.288 340 I C -0.067 176.019 176.117 -0.052 0.000 1.036 340 I CA -0.370 60.917 61.300 -0.020 0.000 1.221 340 I CB 0.694 38.669 38.000 -0.042 0.000 1.385 340 I HN 0.544 nan 8.210 nan 0.000 0.472 341 K N 6.671 127.072 120.400 0.002 0.000 2.404 341 K HA 0.240 4.547 4.320 -0.021 0.000 0.257 341 K C 0.854 177.535 176.600 0.135 0.000 1.026 341 K CA -0.563 55.733 56.287 0.015 0.000 0.951 341 K CB 1.032 33.567 32.500 0.059 0.000 1.203 341 K HN 0.384 nan 8.250 nan 0.000 0.446 342 F N 2.030 121.993 119.950 0.021 0.000 2.250 342 F HA -0.208 4.305 4.527 -0.022 0.000 0.301 342 F C 1.452 177.262 175.800 0.016 0.000 1.077 342 F CA 0.911 58.920 58.000 0.016 0.000 1.348 342 F CB -1.114 37.893 39.000 0.012 0.000 1.040 342 F HN 0.449 nan 8.300 nan 0.000 0.509 343 N N 1.122 120.096 118.700 0.456 0.000 2.494 343 N HA -0.181 4.546 4.740 -0.021 0.000 0.182 343 N C 1.558 177.140 175.510 0.120 0.000 1.076 343 N CA 0.957 54.120 53.050 0.188 0.000 0.908 343 N CB -0.694 37.891 38.487 0.164 0.000 0.967 343 N HN 0.627 nan 8.380 nan 0.000 0.449 344 Q N -0.639 119.240 119.800 0.131 0.000 2.331 344 Q HA 0.131 4.458 4.340 -0.021 0.000 0.203 344 Q C 1.331 177.377 176.000 0.076 0.000 0.944 344 Q CA 0.501 56.358 55.803 0.090 0.000 0.892 344 Q CB 0.148 28.939 28.738 0.088 0.000 0.983 344 Q HN 0.346 nan 8.270 nan 0.000 0.482 345 I N -2.168 118.453 120.570 0.085 0.000 3.300 345 I HA 0.251 4.408 4.170 -0.021 0.000 0.279 345 I C 1.160 177.305 176.117 0.047 0.000 1.172 345 I CA 1.473 62.810 61.300 0.062 0.000 1.431 345 I CB 0.969 39.005 38.000 0.060 0.000 1.240 345 I HN 0.210 nan 8.210 nan 0.000 0.453 346 G N 0.272 109.102 108.800 0.050 0.000 2.192 346 G HA2 -0.128 3.820 3.960 -0.021 0.000 0.193 346 G HA3 -0.128 3.820 3.960 -0.021 0.000 0.193 346 G C 0.323 175.213 174.900 -0.015 0.000 0.999 346 G CA 0.271 45.380 45.100 0.014 0.000 0.659 346 G HN 0.920 nan 8.290 nan 0.000 0.503 347 S N -1.140 114.557 115.700 -0.005 0.000 2.550 347 S HA 0.683 5.140 4.470 -0.021 0.000 0.270 347 S C 0.606 175.204 174.600 -0.003 0.000 1.145 347 S CA 0.065 58.251 58.200 -0.023 0.000 0.852 347 S CB 1.758 64.956 63.200 -0.004 0.000 1.119 347 S HN 1.190 nan 8.310 nan 0.000 0.465 348 L N 2.247 123.459 121.223 -0.019 0.000 2.046 348 L HA 0.070 4.397 4.340 -0.021 0.000 0.208 348 L C 2.380 179.264 176.870 0.024 0.000 1.077 348 L CA 2.587 57.439 54.840 0.020 0.000 0.747 348 L CB -1.474 40.589 42.059 0.006 0.000 0.896 348 L HN 0.975 nan 8.230 nan 0.000 0.432 349 T N -0.486 114.072 114.554 0.007 0.000 2.684 349 T HA -0.202 4.135 4.350 -0.021 0.000 0.267 349 T C 1.703 176.407 174.700 0.006 0.000 1.036 349 T CA 1.886 63.986 62.100 0.001 0.000 1.148 349 T CB -0.234 68.632 68.868 -0.003 0.000 0.863 349 T HN 0.472 nan 8.240 nan 0.000 0.436 350 E N 0.327 120.535 120.200 0.013 0.000 2.150 350 E HA -0.073 4.264 4.350 -0.021 0.000 0.193 350 E C 2.431 179.045 176.600 0.024 0.000 0.985 350 E CA 1.153 57.562 56.400 0.014 0.000 0.814 350 E CB -0.153 29.557 29.700 0.017 0.000 0.752 350 E HN 0.382 nan 8.360 nan 0.000 0.466 351 T N 1.572 116.156 114.554 0.050 0.000 2.708 351 T HA -0.121 4.216 4.350 -0.021 0.000 0.266 351 T C 1.924 176.646 174.700 0.037 0.000 1.037 351 T CA 0.815 62.957 62.100 0.071 0.000 1.146 351 T CB -0.181 68.779 68.868 0.153 0.000 0.865 351 T HN 0.100 nan 8.240 nan 0.000 0.435 352 L N 0.793 122.033 121.223 0.027 0.000 2.079 352 L HA -0.116 4.211 4.340 -0.021 0.000 0.210 352 L C 3.041 179.904 176.870 -0.012 0.000 1.081 352 L CA 1.243 56.086 54.840 0.005 0.000 0.752 352 L CB -0.714 41.342 42.059 -0.005 0.000 0.896 352 L HN 0.251 nan 8.230 nan 0.000 0.433 353 A N -0.003 122.810 122.820 -0.013 0.000 1.930 353 A HA -0.112 4.195 4.320 -0.021 0.000 0.217 353 A C 2.542 180.101 177.584 -0.041 0.000 1.175 353 A CA 1.600 53.621 52.037 -0.027 0.000 0.627 353 A CB -0.565 18.421 19.000 -0.024 0.000 0.815 353 A HN 0.397 nan 8.150 nan 0.000 0.443 354 A N 0.020 122.820 122.820 -0.033 0.000 1.898 354 A HA -0.043 4.264 4.320 -0.021 0.000 0.216 354 A C 2.099 179.644 177.584 -0.065 0.000 1.181 354 A CA 1.444 53.448 52.037 -0.055 0.000 0.620 354 A CB -0.580 18.400 19.000 -0.033 0.000 0.819 354 A HN 0.481 nan 8.150 nan 0.000 0.442 355 I N -0.499 120.047 120.570 -0.040 0.000 2.179 355 I HA -0.270 3.887 4.170 -0.021 0.000 0.242 355 I C 2.552 178.641 176.117 -0.047 0.000 1.088 355 I CA 1.873 63.150 61.300 -0.038 0.000 1.357 355 I CB -0.234 37.754 38.000 -0.021 0.000 1.051 355 I HN 0.359 nan 8.210 nan 0.000 0.409 356 K N 0.964 121.336 120.400 -0.046 0.000 2.026 356 K HA -0.230 4.077 4.320 -0.021 0.000 0.208 356 K C 2.315 178.874 176.600 -0.069 0.000 1.048 356 K CA 1.596 57.854 56.287 -0.050 0.000 0.929 356 K CB -0.115 32.359 32.500 -0.043 0.000 0.713 356 K HN 0.196 nan 8.250 nan 0.000 0.439 357 M N 0.319 119.866 119.600 -0.090 0.000 2.108 357 M HA -0.195 4.272 4.480 -0.021 0.000 0.261 357 M C 2.041 178.236 176.300 -0.174 0.000 1.066 357 M CA 1.863 57.085 55.300 -0.130 0.000 1.107 357 M CB -0.184 32.327 32.600 -0.149 0.000 1.356 357 M HN 0.281 nan 8.290 nan 0.000 0.406 358 A N 0.672 123.394 122.820 -0.164 0.000 1.865 358 A HA -0.230 4.077 4.320 -0.021 0.000 0.217 358 A C 2.077 179.631 177.584 -0.051 0.000 1.191 358 A CA 2.171 54.122 52.037 -0.143 0.000 0.623 358 A CB -0.716 18.239 19.000 -0.075 0.000 0.826 358 A HN 0.570 nan 8.150 nan 0.000 0.444 359 K N -0.625 119.751 120.400 -0.039 0.000 2.057 359 K HA -0.158 4.149 4.320 -0.021 0.000 0.207 359 K C 1.554 178.142 176.600 -0.019 0.000 1.049 359 K CA 1.486 57.763 56.287 -0.017 0.000 0.931 359 K CB -0.272 32.213 32.500 -0.025 0.000 0.714 359 K HN 0.399 nan 8.250 nan 0.000 0.440 360 D N 0.361 120.735 120.400 -0.043 0.000 2.218 360 D HA -0.124 4.503 4.640 -0.021 0.000 0.204 360 D C 1.314 177.593 176.300 -0.035 0.000 0.976 360 D CA 1.028 55.003 54.000 -0.042 0.000 0.853 360 D CB 0.003 40.769 40.800 -0.056 0.000 0.939 360 D HN 0.223 nan 8.370 nan 0.000 0.481 361 A N -0.661 122.129 122.820 -0.050 0.000 2.307 361 A HA 0.475 4.782 4.320 -0.021 0.000 0.218 361 A C 1.755 179.414 177.584 0.124 0.000 1.228 361 A CA 0.822 52.846 52.037 -0.023 0.000 0.857 361 A CB -0.126 18.753 19.000 -0.201 0.000 0.897 361 A HN 0.202 nan 8.150 nan 0.000 0.495 362 G N -1.858 107.000 108.800 0.096 0.000 2.184 362 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.264 362 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.264 362 G C 0.064 175.054 174.900 0.149 0.000 0.975 362 G CA 0.534 45.694 45.100 0.101 0.000 0.642 362 G HN 0.398 nan 8.290 nan 0.000 0.536 363 Y N 1.824 122.084 120.300 -0.065 0.000 2.357 363 Y HA 0.471 5.008 4.550 -0.021 0.000 0.340 363 Y C 1.579 177.439 175.900 -0.066 0.000 1.260 363 Y CA 0.030 58.087 58.100 -0.072 0.000 1.425 363 Y CB 0.646 39.040 38.460 -0.110 0.000 1.326 363 Y HN 0.287 nan 8.280 nan 0.000 0.580 364 T N -0.483 114.103 114.554 0.053 0.000 2.907 364 T HA 0.792 5.130 4.350 -0.021 0.000 0.284 364 T C -0.418 174.296 174.700 0.023 0.000 1.004 364 T CA -0.935 61.173 62.100 0.014 0.000 1.063 364 T CB 1.332 70.185 68.868 -0.025 0.000 0.992 364 T HN 0.766 nan 8.240 nan 0.000 0.483 365 A N 2.521 125.341 122.820 0.000 0.000 2.271 365 A HA 0.645 4.953 4.320 -0.021 0.000 0.317 365 A C -0.315 177.254 177.584 -0.024 0.000 1.245 365 A CA -0.820 51.212 52.037 -0.010 0.000 0.857 365 A CB 0.668 19.656 19.000 -0.020 0.000 1.175 365 A HN 0.829 nan 8.150 nan 0.000 0.512 366 V N 5.108 125.008 119.914 -0.024 0.000 2.328 366 V HA 0.204 4.311 4.120 -0.021 0.000 0.278 366 V C -0.075 175.982 176.094 -0.061 0.000 1.021 366 V CA -0.614 61.662 62.300 -0.041 0.000 0.838 366 V CB 0.855 32.659 31.823 -0.032 0.000 0.999 366 V HN 0.692 nan 8.190 nan 0.000 0.447 367 I N 3.924 124.443 120.570 -0.085 0.000 2.517 367 I HA 0.196 4.353 4.170 -0.021 0.000 0.285 367 I C 0.674 176.695 176.117 -0.160 0.000 1.106 367 I CA 0.930 62.151 61.300 -0.132 0.000 1.402 367 I CB 0.823 38.736 38.000 -0.146 0.000 1.399 367 I HN 0.617 nan 8.210 nan 0.000 0.535 368 S N 6.269 121.870 115.700 -0.164 0.000 2.503 368 S HA 0.433 4.890 4.470 -0.021 0.000 0.301 368 S C -0.083 174.470 174.600 -0.078 0.000 1.087 368 S CA -0.681 57.452 58.200 -0.111 0.000 1.042 368 S CB 0.788 63.983 63.200 -0.009 0.000 1.043 368 S HN 0.760 nan 8.310 nan 0.000 0.489 369 H N 2.385 121.375 119.070 -0.133 0.000 2.598 369 H HA 0.579 5.122 4.556 -0.022 0.000 0.371 369 H C -0.056 175.240 175.328 -0.053 0.000 1.468 369 H CA -1.022 54.963 56.048 -0.105 0.000 1.454 369 H CB 0.413 30.121 29.762 -0.090 0.000 1.579 369 H HN 0.316 nan 8.280 nan 0.000 0.611 370 R N -0.253 120.236 120.500 -0.018 0.000 2.902 370 R HA 0.214 4.541 4.340 -0.021 0.000 0.258 370 R C 1.129 177.237 176.300 -0.320 0.000 1.071 370 R CA -0.875 55.150 56.100 -0.124 0.000 1.024 370 R CB 1.434 31.721 30.300 -0.022 0.000 1.184 370 R HN 0.732 nan 8.270 nan 0.000 0.492 371 S N 0.098 115.657 115.700 -0.235 0.000 2.368 371 S HA -0.073 4.384 4.470 -0.021 0.000 0.225 371 S C 1.043 175.540 174.600 -0.171 0.000 1.030 371 S CA 1.619 59.675 58.200 -0.239 0.000 0.999 371 S CB -0.125 62.971 63.200 -0.172 0.000 0.844 371 S HN 0.705 nan 8.310 nan 0.000 0.459 372 G N 2.060 110.794 108.800 -0.109 0.000 2.356 372 G HA2 0.504 4.451 3.960 -0.021 0.000 0.312 372 G HA3 0.504 4.451 3.960 -0.021 0.000 0.312 372 G C -0.416 174.453 174.900 -0.053 0.000 1.096 372 G CA -0.347 44.709 45.100 -0.072 0.000 0.950 372 G HN 0.043 nan 8.290 nan 0.000 0.428 373 E N 0.367 120.539 120.200 -0.047 0.000 2.334 373 E HA 0.665 5.003 4.350 -0.021 0.000 0.256 373 E C 0.313 176.908 176.600 -0.008 0.000 0.958 373 E CA -0.470 55.920 56.400 -0.018 0.000 0.821 373 E CB 2.193 31.881 29.700 -0.019 0.000 1.269 373 E HN 0.587 nan 8.360 nan 0.000 0.413 374 T N -2.721 111.838 114.554 0.008 0.000 2.742 374 T HA 0.211 4.548 4.350 -0.021 0.000 0.282 374 T C 0.892 175.598 174.700 0.010 0.000 1.025 374 T CA -0.621 61.483 62.100 0.006 0.000 1.020 374 T CB 0.889 69.761 68.868 0.007 0.000 1.317 374 T HN 0.385 nan 8.240 nan 0.000 0.538 375 E N 0.476 120.682 120.200 0.009 0.000 2.401 375 E HA -0.126 4.212 4.350 -0.021 0.000 0.199 375 E C 0.372 176.982 176.600 0.015 0.000 1.023 375 E CA 0.385 56.791 56.400 0.010 0.000 0.859 375 E CB -0.681 29.026 29.700 0.011 0.000 0.780 375 E HN 0.772 nan 8.360 nan 0.000 0.523 376 D N 0.909 121.323 120.400 0.024 0.000 2.525 376 D HA 0.028 4.655 4.640 -0.021 0.000 0.235 376 D C -0.321 176.005 176.300 0.043 0.000 1.137 376 D CA 0.802 54.825 54.000 0.038 0.000 0.868 376 D CB 0.703 41.535 40.800 0.054 0.000 1.180 376 D HN 0.166 nan 8.370 nan 0.000 0.465 377 A N 3.127 125.974 122.820 0.045 0.000 2.631 377 A HA 0.155 4.462 4.320 -0.021 0.000 0.294 377 A C 1.517 179.137 177.584 0.060 0.000 1.156 377 A CA -0.361 51.693 52.037 0.029 0.000 0.963 377 A CB 0.247 19.252 19.000 0.009 0.000 1.202 377 A HN 0.608 nan 8.150 nan 0.000 0.523 378 T N 1.235 115.862 114.554 0.122 0.000 2.737 378 T HA -0.216 4.121 4.350 -0.021 0.000 0.269 378 T C 1.851 176.646 174.700 0.159 0.000 1.040 378 T CA 1.976 64.184 62.100 0.181 0.000 1.142 378 T CB -0.691 68.343 68.868 0.276 0.000 0.861 378 T HN 0.783 nan 8.240 nan 0.000 0.456 379 I N 0.230 120.840 120.570 0.066 0.000 2.567 379 I HA 0.005 4.162 4.170 -0.021 0.000 0.257 379 I C 2.641 178.718 176.117 -0.067 0.000 1.184 379 I CA 1.087 62.324 61.300 -0.106 0.000 1.451 379 I CB -0.685 37.143 38.000 -0.287 0.000 1.089 379 I HN 0.123 nan 8.210 nan 0.000 0.441 380 A N 2.162 124.960 122.820 -0.038 0.000 1.858 380 A HA -0.235 4.072 4.320 -0.021 0.000 0.216 380 A C 1.823 179.416 177.584 0.015 0.000 1.190 380 A CA 2.352 54.370 52.037 -0.033 0.000 0.617 380 A CB -1.030 17.948 19.000 -0.036 0.000 0.827 380 A HN 0.504 nan 8.150 nan 0.000 0.443 381 D N -0.589 119.856 120.400 0.075 0.000 2.149 381 D HA -0.145 4.482 4.640 -0.021 0.000 0.198 381 D C 1.769 178.152 176.300 0.139 0.000 0.990 381 D CA 1.285 55.377 54.000 0.154 0.000 0.839 381 D CB -0.198 40.718 40.800 0.193 0.000 0.948 381 D HN 0.333 nan 8.370 nan 0.000 0.460 382 L N 0.627 121.912 121.223 0.103 0.000 2.046 382 L HA -0.052 4.275 4.340 -0.021 0.000 0.208 382 L C 2.028 178.927 176.870 0.049 0.000 1.077 382 L CA 1.705 56.597 54.840 0.087 0.000 0.747 382 L CB -0.812 41.292 42.059 0.075 0.000 0.896 382 L HN 0.029 nan 8.230 nan 0.000 0.432 383 A N -1.278 121.548 122.820 0.010 0.000 1.933 383 A HA -0.116 4.191 4.320 -0.021 0.000 0.218 383 A C 2.232 179.832 177.584 0.027 0.000 1.175 383 A CA 1.931 53.965 52.037 -0.005 0.000 0.628 383 A CB -0.998 17.980 19.000 -0.036 0.000 0.814 383 A HN 0.315 nan 8.150 nan 0.000 0.444 384 V N -0.249 119.689 119.914 0.040 0.000 2.283 384 V HA -0.120 3.988 4.120 -0.021 0.000 0.243 384 V C 2.800 179.013 176.094 0.199 0.000 1.039 384 V CA 1.896 64.231 62.300 0.058 0.000 1.016 384 V CB -1.420 30.355 31.823 -0.080 0.000 0.650 384 V HN 0.585 nan 8.190 nan 0.000 0.449 385 G N -0.021 108.919 108.800 0.234 0.000 2.498 385 G HA2 -0.199 3.748 3.960 -0.021 0.000 0.219 385 G HA3 -0.199 3.748 3.960 -0.021 0.000 0.219 385 G C 1.476 176.466 174.900 0.151 0.000 1.119 385 G CA 1.514 46.791 45.100 0.294 0.000 0.766 385 G HN 0.605 nan 8.290 nan 0.000 0.552 386 T N -3.366 111.244 114.554 0.093 0.000 3.054 386 T HA 0.521 4.858 4.350 -0.021 0.000 0.255 386 T C 1.400 176.113 174.700 0.023 0.000 1.035 386 T CA 0.882 63.004 62.100 0.037 0.000 0.941 386 T CB 0.248 69.128 68.868 0.020 0.000 1.026 386 T HN 1.231 nan 8.240 nan 0.000 0.533 387 A N 0.741 123.590 122.820 0.048 0.000 2.596 387 A HA -0.077 4.230 4.320 -0.021 0.000 0.300 387 A C 1.883 179.467 177.584 -0.001 0.000 1.495 387 A CA 0.982 53.036 52.037 0.029 0.000 0.769 387 A CB -2.216 16.792 19.000 0.013 0.000 1.047 387 A HN 1.346 nan 8.150 nan 0.000 0.436 388 A N -0.857 121.960 122.820 -0.004 0.000 1.908 388 A HA 0.329 4.636 4.320 -0.021 0.000 0.218 388 A C 2.858 180.422 177.584 -0.033 0.000 1.181 388 A CA 2.467 54.492 52.037 -0.020 0.000 0.627 388 A CB -0.649 18.335 19.000 -0.026 0.000 0.818 388 A HN 2.798 nan 8.150 nan 0.000 0.445 389 G N -2.689 106.087 108.800 -0.039 0.000 2.234 389 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.235 389 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.235 389 G C 0.117 174.968 174.900 -0.081 0.000 0.997 389 G CA 0.419 45.479 45.100 -0.067 0.000 0.623 389 G HN 0.725 nan 8.290 nan 0.000 0.514 390 Q N -0.577 119.187 119.800 -0.060 0.000 2.379 390 Q HA 0.784 5.111 4.340 -0.021 0.000 0.278 390 Q C -1.220 174.748 176.000 -0.054 0.000 1.068 390 Q CA -0.705 55.065 55.803 -0.055 0.000 0.816 390 Q CB 3.045 31.751 28.738 -0.053 0.000 1.387 390 Q HN 0.411 nan 8.270 nan 0.000 0.413 391 I N 0.784 121.324 120.570 -0.050 0.000 2.802 391 I HA 0.443 4.600 4.170 -0.021 0.000 0.298 391 I C -1.755 174.298 176.117 -0.107 0.000 1.176 391 I CA -0.571 60.676 61.300 -0.088 0.000 1.025 391 I CB 1.898 39.844 38.000 -0.090 0.000 1.243 391 I HN 0.469 nan 8.210 nan 0.000 0.424 392 K N 4.575 124.860 120.400 -0.192 0.000 2.626 392 K HA 0.338 4.645 4.320 -0.021 0.000 0.223 392 K C -0.743 175.490 176.600 -0.612 0.000 0.992 392 K CA -0.191 55.926 56.287 -0.283 0.000 1.024 392 K CB 1.269 33.644 32.500 -0.209 0.000 1.225 392 K HN 0.661 nan 8.250 nan 0.000 0.498 393 T N 1.570 115.791 114.554 -0.554 0.000 3.275 393 T HA 0.367 4.705 4.350 -0.021 0.000 0.298 393 T C -0.035 174.493 174.700 -0.288 0.000 0.988 393 T CA 0.421 62.167 62.100 -0.589 0.000 0.936 393 T CB 0.177 68.761 68.868 -0.474 0.000 1.159 393 T HN 0.898 nan 8.240 nan 0.000 0.519 394 G N 0.688 109.387 108.800 -0.169 0.000 2.408 394 G HA2 0.103 4.050 3.960 -0.021 0.000 0.682 394 G HA3 0.103 4.050 3.960 -0.021 0.000 0.682 394 G C -0.339 174.650 174.900 0.149 0.000 1.303 394 G CA -0.277 44.901 45.100 0.130 0.000 0.966 394 G HN 0.356 nan 8.290 nan 0.000 0.560 395 S N -1.556 114.179 115.700 0.058 0.000 2.633 395 S HA 0.448 4.905 4.470 -0.021 0.000 0.257 395 S C 1.236 175.704 174.600 -0.221 0.000 1.265 395 S CA 0.517 58.660 58.200 -0.096 0.000 0.980 395 S CB 0.600 63.701 63.200 -0.165 0.000 1.017 395 S HN 1.035 nan 8.310 nan 0.000 0.577 396 M N 2.838 122.058 119.600 -0.632 0.000 3.310 396 M HA 0.312 4.779 4.480 -0.021 0.000 0.233 396 M C -0.402 175.386 176.300 -0.853 0.000 1.267 396 M CA -0.063 54.836 55.300 -0.668 0.000 1.301 396 M CB -1.147 31.090 32.600 -0.605 0.000 1.186 396 M HN 0.537 nan 8.290 nan 0.000 0.515 397 S N -0.367 114.971 115.700 -0.603 0.000 2.596 397 S HA 0.874 5.331 4.470 -0.021 0.000 0.270 397 S C -1.019 173.504 174.600 -0.129 0.000 1.155 397 S CA -1.060 56.943 58.200 -0.328 0.000 0.827 397 S CB 1.572 64.608 63.200 -0.274 0.000 1.130 397 S HN 0.503 nan 8.310 nan 0.000 0.467 398 R N 0.333 120.805 120.500 -0.047 0.000 1.181 398 R HA -0.082 4.245 4.340 -0.021 0.000 0.422 398 R C 0.284 176.583 176.300 -0.002 0.000 1.335 398 R CA 0.507 56.600 56.100 -0.012 0.000 1.047 398 R CB -1.754 28.538 30.300 -0.014 0.000 3.189 398 R HN 0.786 nan 8.270 nan 0.000 0.504 399 S N 1.405 117.110 115.700 0.008 0.000 2.474 399 S HA -0.132 4.325 4.470 -0.021 0.000 0.235 399 S C 1.369 175.972 174.600 0.006 0.000 0.997 399 S CA 1.338 59.546 58.200 0.013 0.000 0.949 399 S CB -0.131 63.080 63.200 0.017 0.000 0.766 399 S HN 0.742 nan 8.310 nan 0.000 0.517 400 D N 1.308 121.709 120.400 0.001 0.000 2.218 400 D HA -0.145 4.482 4.640 -0.021 0.000 0.204 400 D C 1.708 178.003 176.300 -0.009 0.000 0.976 400 D CA 0.769 54.767 54.000 -0.004 0.000 0.853 400 D CB -0.043 40.751 40.800 -0.009 0.000 0.939 400 D HN 0.280 nan 8.370 nan 0.000 0.481 401 R N 0.568 121.066 120.500 -0.004 0.000 2.087 401 R HA 0.139 4.466 4.340 -0.021 0.000 0.213 401 R C 2.695 178.968 176.300 -0.045 0.000 1.137 401 R CA 0.210 56.298 56.100 -0.019 0.000 1.022 401 R CB -1.130 29.198 30.300 0.047 0.000 0.920 401 R HN 0.137 nan 8.270 nan 0.000 0.451 402 V N 2.188 122.137 119.914 0.058 0.000 2.759 402 V HA -0.127 3.980 4.120 -0.021 0.000 0.256 402 V C 2.450 178.585 176.094 0.068 0.000 1.080 402 V CA 1.589 63.977 62.300 0.148 0.000 1.101 402 V CB -0.910 30.967 31.823 0.090 0.000 0.698 402 V HN 0.272 nan 8.190 nan 0.000 0.477 403 A N 0.117 122.942 122.820 0.009 0.000 1.978 403 A HA -0.243 4.064 4.320 -0.021 0.000 0.220 403 A C 2.242 179.806 177.584 -0.035 0.000 1.170 403 A CA 1.991 54.027 52.037 -0.002 0.000 0.636 403 A CB -0.374 18.624 19.000 -0.003 0.000 0.810 403 A HN 0.480 nan 8.150 nan 0.000 0.448 404 K N -1.003 119.323 120.400 -0.122 0.000 2.057 404 K HA -0.048 4.259 4.320 -0.021 0.000 0.206 404 K C 1.640 178.127 176.600 -0.188 0.000 1.050 404 K CA 1.478 57.645 56.287 -0.201 0.000 0.935 404 K CB -0.584 31.709 32.500 -0.344 0.000 0.715 404 K HN 0.585 nan 8.250 nan 0.000 0.439 405 Y N 1.457 121.737 120.300 -0.033 0.000 2.181 405 Y HA -0.170 4.368 4.550 -0.021 0.000 0.288 405 Y C 1.866 177.746 175.900 -0.033 0.000 1.146 405 Y CA 1.046 59.121 58.100 -0.040 0.000 1.164 405 Y CB -0.628 37.800 38.460 -0.053 0.000 0.982 405 Y HN 0.121 nan 8.280 nan 0.000 0.515 406 N N 0.017 118.787 118.700 0.116 0.000 2.120 406 N HA -0.195 4.532 4.740 -0.021 0.000 0.188 406 N C 1.885 177.415 175.510 0.033 0.000 1.024 406 N CA 1.418 54.505 53.050 0.061 0.000 0.852 406 N CB -0.531 37.984 38.487 0.046 0.000 1.003 406 N HN 0.361 nan 8.380 nan 0.000 0.424 407 Q N 0.904 120.716 119.800 0.019 0.000 2.079 407 Q HA 0.057 4.384 4.340 -0.021 0.000 0.200 407 Q C 2.033 178.030 176.000 -0.004 0.000 0.974 407 Q CA 1.054 56.864 55.803 0.012 0.000 0.840 407 Q CB -0.348 28.396 28.738 0.009 0.000 0.898 407 Q HN 0.373 nan 8.270 nan 0.000 0.430 408 L N -0.328 120.892 121.223 -0.005 0.000 2.042 408 L HA -0.199 4.128 4.340 -0.021 0.000 0.210 408 L C 2.359 179.215 176.870 -0.024 0.000 1.076 408 L CA 1.195 56.025 54.840 -0.016 0.000 0.749 408 L CB -0.536 41.541 42.059 0.030 0.000 0.893 408 L HN 0.287 nan 8.230 nan 0.000 0.432 409 I N -0.498 120.074 120.570 0.003 0.000 2.163 409 I HA -0.322 3.835 4.170 -0.021 0.000 0.243 409 I C 2.809 178.912 176.117 -0.024 0.000 1.085 409 I CA 1.390 62.684 61.300 -0.011 0.000 1.347 409 I CB -0.342 37.660 38.000 0.004 0.000 1.044 409 I HN 0.220 nan 8.210 nan 0.000 0.408 410 R N 0.555 121.048 120.500 -0.011 0.000 2.091 410 R HA -0.143 4.185 4.340 -0.021 0.000 0.238 410 R C 2.302 178.582 176.300 -0.034 0.000 1.136 410 R CA 1.447 57.544 56.100 -0.005 0.000 0.959 410 R CB -0.391 29.922 30.300 0.020 0.000 0.856 410 R HN 0.382 nan 8.270 nan 0.000 0.437 411 I N 0.406 120.922 120.570 -0.090 0.000 2.202 411 I HA -0.232 3.925 4.170 -0.021 0.000 0.242 411 I C 2.577 178.531 176.117 -0.271 0.000 1.091 411 I CA 1.232 62.373 61.300 -0.266 0.000 1.368 411 I CB -0.281 37.460 38.000 -0.432 0.000 1.058 411 I HN 0.243 nan 8.210 nan 0.000 0.410 412 E N 1.085 121.181 120.200 -0.172 0.000 2.110 412 E HA -0.294 4.044 4.350 -0.021 0.000 0.193 412 E C 2.105 178.654 176.600 -0.086 0.000 0.988 412 E CA 1.252 57.577 56.400 -0.125 0.000 0.804 412 E CB 0.010 29.663 29.700 -0.079 0.000 0.745 412 E HN 0.415 nan 8.360 nan 0.000 0.458 413 E N -0.158 120.004 120.200 -0.063 0.000 2.097 413 E HA -0.260 4.077 4.350 -0.021 0.000 0.196 413 E C 1.836 178.418 176.600 -0.029 0.000 1.000 413 E CA 1.262 57.641 56.400 -0.035 0.000 0.804 413 E CB -0.125 29.564 29.700 -0.019 0.000 0.740 413 E HN 0.339 nan 8.360 nan 0.000 0.454 414 A N 0.519 123.316 122.820 -0.038 0.000 1.872 414 A HA -0.050 4.257 4.320 -0.021 0.000 0.214 414 A C 2.150 179.717 177.584 -0.029 0.000 1.187 414 A CA 0.859 52.891 52.037 -0.009 0.000 0.614 414 A CB -0.393 18.637 19.000 0.051 0.000 0.826 414 A HN 0.286 nan 8.150 nan 0.000 0.442 415 L N -1.462 119.697 121.223 -0.106 0.000 2.209 415 L HA 0.174 4.501 4.340 -0.021 0.000 0.207 415 L C 1.984 178.831 176.870 -0.039 0.000 1.094 415 L CA 0.477 55.253 54.840 -0.107 0.000 0.790 415 L CB -0.883 41.011 42.059 -0.275 0.000 0.932 415 L HN 0.641 nan 8.230 nan 0.000 0.447 416 G N 0.704 109.479 108.800 -0.041 0.000 2.634 416 G HA2 -0.521 3.426 3.960 -0.021 0.000 0.309 416 G HA3 -0.521 3.426 3.960 -0.021 0.000 0.309 416 G C 0.913 175.817 174.900 0.006 0.000 1.265 416 G CA 1.009 46.101 45.100 -0.013 0.000 0.998 416 G HN 0.341 nan 8.290 nan 0.000 0.551 417 E N 0.323 120.536 120.200 0.022 0.000 2.401 417 E HA -0.080 4.257 4.350 -0.021 0.000 0.199 417 E C 2.257 178.890 176.600 0.055 0.000 1.023 417 E CA 2.114 58.536 56.400 0.036 0.000 0.859 417 E CB -0.568 29.151 29.700 0.032 0.000 0.780 417 E HN 0.755 nan 8.360 nan 0.000 0.523 418 K N -0.692 119.750 120.400 0.070 0.000 2.283 418 K HA 0.179 4.486 4.320 -0.021 0.000 0.202 418 K C 0.950 177.659 176.600 0.181 0.000 1.048 418 K CA 0.704 57.074 56.287 0.137 0.000 0.948 418 K CB 0.295 32.908 32.500 0.187 0.000 0.742 418 K HN 0.336 nan 8.250 nan 0.000 0.458 419 A N 3.062 125.934 122.820 0.087 0.000 2.802 419 A HA 0.278 4.586 4.320 -0.021 0.000 0.344 419 A C -2.570 175.053 177.584 0.064 0.000 1.215 419 A CA -1.612 50.473 52.037 0.079 0.000 0.821 419 A CB 0.211 19.189 19.000 -0.036 0.000 1.099 419 A HN -0.086 nan 8.150 nan 0.000 0.479 420 P HA -0.024 nan 4.420 nan 0.000 0.268 420 P C -0.926 176.434 177.300 0.100 0.000 1.205 420 P CA 0.277 63.422 63.100 0.075 0.000 0.771 420 P CB 0.461 32.190 31.700 0.048 0.000 0.858 421 Y N 3.532 123.827 120.300 -0.007 0.000 2.477 421 Y HA 0.162 4.699 4.550 -0.021 0.000 0.349 421 Y C 1.250 177.145 175.900 -0.009 0.000 0.977 421 Y CA 0.003 58.096 58.100 -0.011 0.000 1.214 421 Y CB -0.077 38.373 38.460 -0.016 0.000 1.124 421 Y HN 0.252 nan 8.280 nan 0.000 0.521 422 N N 4.115 122.655 118.700 -0.266 0.000 2.422 422 N HA 0.093 4.821 4.740 -0.021 0.000 0.181 422 N C 1.211 176.587 175.510 -0.223 0.000 1.080 422 N CA 0.890 53.835 53.050 -0.176 0.000 0.893 422 N CB 0.198 38.607 38.487 -0.130 0.000 0.973 422 N HN 1.007 nan 8.380 nan 0.000 0.456 423 G N 1.761 110.273 108.800 -0.480 0.000 2.550 423 G HA2 -0.410 3.537 3.960 -0.021 0.000 0.277 423 G HA3 -0.410 3.537 3.960 -0.021 0.000 0.277 423 G C 0.790 175.577 174.900 -0.188 0.000 1.190 423 G CA 0.461 45.376 45.100 -0.309 0.000 0.971 423 G HN 0.308 nan 8.290 nan 0.000 0.559 424 R N 1.372 121.821 120.500 -0.085 0.000 2.117 424 R HA -0.159 4.169 4.340 -0.021 0.000 0.243 424 R C 2.712 178.971 176.300 -0.068 0.000 1.143 424 R CA 2.345 58.409 56.100 -0.060 0.000 0.968 424 R CB -0.442 29.841 30.300 -0.028 0.000 0.863 424 R HN 0.703 nan 8.270 nan 0.000 0.444 425 K N -0.330 120.027 120.400 -0.072 0.000 2.442 425 K HA -0.068 4.239 4.320 -0.021 0.000 0.198 425 K C 1.180 177.737 176.600 -0.072 0.000 1.042 425 K CA 0.980 57.230 56.287 -0.061 0.000 0.958 425 K CB 0.136 32.605 32.500 -0.051 0.000 0.766 425 K HN 0.131 nan 8.250 nan 0.000 0.474 426 E N 1.257 121.399 120.200 -0.097 0.000 2.204 426 E HA -0.017 4.320 4.350 -0.021 0.000 0.194 426 E C 0.683 177.238 176.600 -0.074 0.000 0.989 426 E CA 0.533 56.876 56.400 -0.095 0.000 0.824 426 E CB -0.102 29.518 29.700 -0.133 0.000 0.756 426 E HN 0.439 nan 8.360 nan 0.000 0.477 427 I N 2.229 122.757 120.570 -0.070 0.000 2.496 427 I HA -0.007 4.150 4.170 -0.021 0.000 0.285 427 I C 0.640 176.724 176.117 -0.056 0.000 1.080 427 I CA -0.477 60.789 61.300 -0.058 0.000 1.404 427 I CB 0.470 38.441 38.000 -0.049 0.000 1.403 427 I HN -0.287 nan 8.210 nan 0.000 0.539 428 K N 4.548 124.911 120.400 -0.061 0.000 2.451 428 K HA 0.267 4.575 4.320 -0.021 0.000 0.280 428 K C 0.857 177.416 176.600 -0.068 0.000 1.020 428 K CA 1.132 57.376 56.287 -0.072 0.000 1.008 428 K CB 0.247 32.687 32.500 -0.100 0.000 0.917 428 K HN 0.799 nan 8.250 nan 0.000 0.478 429 G N 2.346 111.108 108.800 -0.064 0.000 2.217 429 G HA2 -0.216 3.731 3.960 -0.021 0.000 0.246 429 G HA3 -0.216 3.731 3.960 -0.021 0.000 0.246 429 G C -0.045 174.829 174.900 -0.044 0.000 0.990 429 G CA 0.090 45.157 45.100 -0.056 0.000 0.627 429 G HN 0.553 nan 8.290 nan 0.000 0.522 430 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 430 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 430 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 430 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481