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 1y8r_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRGLPRELAE AVAGGRVLVV GAGGIGCELL KNLVLTGFSH IDLIDLDTID DATA SEQUENCE VSNLNRQFLF QKKHVGRSKA QVAKESVLQF YPKANIVAYH DSIMNPDYNV DATA SEQUENCE EFFRQFILVM NALDNRAARN HVNRMCLAAD VPLIESGTAG YLGQVTTIKK DATA SEQUENCE GVTECYECHP KPTQRTFPGA TIRNTPSEPI HCIVWAKYLF NQLFGEEDAD DATA SEQUENCE QEVSPDRADP EAAWEXXXXX XXXXXXXXXX XXXXXXTKEW AKSTGYDPVK DATA SEQUENCE LFTKLFKDDI RYLLTMDKLW RKRKPPVPLD WAEVQSQXXX XXXXXXXXXX DATA SEQUENCE XLGLKDQQVL DVKSYARLFS KSIETLRVHL AEKGDGAELI WDKDDPSAMD DATA SEQUENCE FVTSAANLRM HIFSMNMKSR FDIKSMAGNI IPAIATTNAV IAGLIVLEGL DATA SEQUENCE KILSGKIDQC RTIFLNKQPN PRKKLLVPCA LDPPNPNCYV CASKPEVTVR DATA SEQUENCE LNVHKVTVLT LQDKIVKEKF AMVAPDVQIE DGKGTILISS EEGETEANNH DATA SEQUENCE KKLSEFGIRN GSRLQADDFL QDYTLLINIL HSEDLGKDVE FEVVGDA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.021 0.000 1.055 4 S CA 0.000 58.219 58.200 0.031 0.000 1.107 4 S CB 0.000 63.251 63.200 0.085 0.000 0.593 5 R N 1.739 122.251 120.500 0.020 0.000 2.316 5 R HA 0.415 4.756 4.340 0.002 0.000 0.201 5 R C 0.648 176.950 176.300 0.004 0.000 0.888 5 R CA 0.801 56.909 56.100 0.013 0.000 1.041 5 R CB 0.943 31.255 30.300 0.019 0.000 1.115 5 R HN 0.480 nan 8.270 nan 0.000 0.559 6 G N 0.915 109.718 108.800 0.004 0.000 3.302 6 G HA2 0.493 4.455 3.960 0.002 0.000 0.338 6 G HA3 0.493 4.455 3.960 0.002 0.000 0.338 6 G C -0.868 174.031 174.900 -0.003 0.000 1.405 6 G CA -0.147 44.953 45.100 0.001 0.000 1.090 6 G HN 0.139 nan 8.290 nan 0.000 0.482 7 L N 2.569 123.787 121.223 -0.009 0.000 3.449 7 L HA 0.279 4.621 4.340 0.002 0.000 0.369 7 L C -2.394 174.465 176.870 -0.019 0.000 1.320 7 L CA -0.286 54.546 54.840 -0.012 0.000 0.963 7 L CB 1.438 43.488 42.059 -0.015 0.000 1.294 7 L HN 0.413 nan 8.230 nan 0.000 0.587 8 P HA 0.292 nan 4.420 nan 0.000 0.330 8 P C 0.879 178.170 177.300 -0.015 0.000 0.964 8 P CA 0.260 63.353 63.100 -0.012 0.000 1.508 8 P CB 1.242 32.938 31.700 -0.008 0.000 1.013 9 R N -0.541 119.949 120.500 -0.017 0.000 4.999 9 R HA 0.199 4.541 4.340 0.002 0.000 0.115 9 R C 1.991 178.277 176.300 -0.023 0.000 1.404 9 R CA 0.222 56.311 56.100 -0.018 0.000 0.925 9 R CB -0.658 29.634 30.300 -0.012 0.000 1.282 9 R HN -0.212 nan 8.270 nan 0.000 0.405 10 E N 1.118 121.307 120.200 -0.018 0.000 2.171 10 E HA -0.223 4.129 4.350 0.002 0.000 0.197 10 E C 1.830 178.414 176.600 -0.027 0.000 0.997 10 E CA 1.431 57.819 56.400 -0.019 0.000 0.810 10 E CB 0.013 29.706 29.700 -0.012 0.000 0.738 10 E HN 0.428 nan 8.360 nan 0.000 0.467 11 L N 0.074 121.280 121.223 -0.029 0.000 2.007 11 L HA -0.100 4.242 4.340 0.002 0.000 0.205 11 L C 2.561 179.385 176.870 -0.077 0.000 1.073 11 L CA 1.240 56.057 54.840 -0.039 0.000 0.744 11 L CB -0.436 41.606 42.059 -0.029 0.000 0.898 11 L HN 0.231 nan 8.230 nan 0.000 0.435 12 A N -0.560 122.213 122.820 -0.078 0.000 2.032 12 A HA -0.276 4.045 4.320 0.002 0.000 0.221 12 A C 2.007 179.529 177.584 -0.104 0.000 1.165 12 A CA 1.883 53.857 52.037 -0.105 0.000 0.645 12 A CB -0.552 18.408 19.000 -0.066 0.000 0.807 12 A HN 0.577 nan 8.150 nan 0.000 0.453 13 E N -0.540 119.617 120.200 -0.072 0.000 2.031 13 E HA -0.152 4.199 4.350 0.002 0.000 0.193 13 E C 2.362 178.913 176.600 -0.080 0.000 0.994 13 E CA 1.133 57.496 56.400 -0.062 0.000 0.800 13 E CB -0.252 29.424 29.700 -0.041 0.000 0.752 13 E HN 0.641 nan 8.360 nan 0.000 0.447 14 A N 0.661 123.433 122.820 -0.079 0.000 1.929 14 A HA -0.084 4.238 4.320 0.002 0.000 0.216 14 A C 2.413 179.922 177.584 -0.125 0.000 1.176 14 A CA 0.736 52.730 52.037 -0.073 0.000 0.628 14 A CB -0.395 18.587 19.000 -0.032 0.000 0.816 14 A HN 0.115 nan 8.150 nan 0.000 0.444 15 V N -0.193 119.577 119.914 -0.239 0.000 2.490 15 V HA -0.249 3.873 4.120 0.002 0.000 0.250 15 V C 2.889 178.746 176.094 -0.395 0.000 1.061 15 V CA 1.914 63.872 62.300 -0.570 0.000 1.064 15 V CB -0.983 30.355 31.823 -0.808 0.000 0.670 15 V HN 0.625 nan 8.190 nan 0.000 0.461 16 A N 0.163 122.857 122.820 -0.210 0.000 1.850 16 A HA 0.122 4.444 4.320 0.002 0.000 0.212 16 A C 2.402 179.885 177.584 -0.168 0.000 1.208 16 A CA 1.395 53.372 52.037 -0.101 0.000 0.609 16 A CB -1.163 17.808 19.000 -0.049 0.000 0.860 16 A HN 0.463 nan 8.150 nan 0.000 0.448 17 G N -0.044 108.643 108.800 -0.187 0.000 2.394 17 G HA2 0.263 4.224 3.960 0.002 0.000 0.215 17 G HA3 0.263 4.224 3.960 0.002 0.000 0.215 17 G C 1.029 175.749 174.900 -0.299 0.000 1.165 17 G CA 0.712 45.644 45.100 -0.280 0.000 0.784 17 G HN 0.853 nan 8.290 nan 0.000 0.535 18 G N -0.302 108.417 108.800 -0.136 0.000 2.464 18 G HA2 0.291 4.252 3.960 0.002 0.000 0.231 18 G HA3 0.291 4.252 3.960 0.002 0.000 0.231 18 G C -0.137 174.773 174.900 0.016 0.000 1.267 18 G CA -0.415 44.668 45.100 -0.029 0.000 0.863 18 G HN 0.479 nan 8.290 nan 0.000 0.559 19 R N 1.056 121.607 120.500 0.084 0.000 2.387 19 R HA 0.520 4.862 4.340 0.002 0.000 0.314 19 R C -1.004 175.494 176.300 0.330 0.000 0.958 19 R CA -0.584 55.637 56.100 0.202 0.000 0.846 19 R CB 1.571 31.935 30.300 0.108 0.000 1.147 19 R HN 0.327 nan 8.270 nan 0.000 0.447 20 V N 5.242 125.349 119.914 0.323 0.000 2.667 20 V HA 0.463 4.584 4.120 0.002 0.000 0.308 20 V C -0.813 175.242 176.094 -0.065 0.000 1.048 20 V CA -0.921 61.470 62.300 0.151 0.000 0.928 20 V CB 1.829 33.659 31.823 0.012 0.000 1.004 20 V HN 0.624 nan 8.190 nan 0.000 0.444 21 L N 5.104 126.040 121.223 -0.478 0.000 2.362 21 L HA 0.747 5.088 4.340 0.002 0.000 0.275 21 L C -0.836 175.756 176.870 -0.463 0.000 0.998 21 L CA -0.069 54.267 54.840 -0.840 0.000 0.820 21 L CB 1.905 42.857 42.059 -1.845 0.000 1.270 21 L HN 0.390 nan 8.230 nan 0.000 0.415 22 V N 5.823 125.543 119.914 -0.323 0.000 2.378 22 V HA 0.451 4.573 4.120 0.002 0.000 0.288 22 V C -0.451 175.531 176.094 -0.187 0.000 1.016 22 V CA -0.680 61.493 62.300 -0.212 0.000 0.840 22 V CB 1.782 33.524 31.823 -0.135 0.000 0.994 22 V HN 0.533 nan 8.190 nan 0.000 0.431 23 V N 4.388 124.203 119.914 -0.166 0.000 2.318 23 V HA 0.866 4.988 4.120 0.002 0.000 0.271 23 V C 0.645 176.693 176.094 -0.076 0.000 1.030 23 V CA 0.305 62.526 62.300 -0.132 0.000 0.844 23 V CB 0.453 32.207 31.823 -0.116 0.000 1.015 23 V HN 1.272 nan 8.190 nan 0.000 0.460 24 G N 3.992 112.762 108.800 -0.049 0.000 2.906 24 G HA2 0.370 4.332 3.960 0.002 0.000 0.686 24 G HA3 0.370 4.332 3.960 0.002 0.000 0.686 24 G C -0.301 174.608 174.900 0.015 0.000 1.170 24 G CA -0.236 44.858 45.100 -0.009 0.000 0.775 24 G HN 1.487 nan 8.290 nan 0.000 0.630 25 A N 1.226 124.084 122.820 0.064 0.000 2.705 25 A HA 0.807 5.128 4.320 0.002 0.000 0.294 25 A C 1.291 178.980 177.584 0.176 0.000 1.039 25 A CA 1.034 53.133 52.037 0.104 0.000 1.005 25 A CB -0.109 18.987 19.000 0.160 0.000 1.192 25 A HN 2.106 nan 8.150 nan 0.000 0.513 26 G N 0.084 108.958 108.800 0.123 0.000 3.286 26 G HA2 0.400 4.362 3.960 0.002 0.000 0.173 26 G HA3 0.400 4.362 3.960 0.002 0.000 0.173 26 G C 1.219 176.181 174.900 0.103 0.000 1.704 26 G CA 0.550 45.741 45.100 0.151 0.000 1.041 26 G HN 0.557 nan 8.290 nan 0.000 0.561 27 G N 0.096 108.945 108.800 0.081 0.000 2.484 27 G HA2 -0.139 3.822 3.960 0.002 0.000 0.215 27 G HA3 -0.139 3.822 3.960 0.002 0.000 0.215 27 G C 1.779 176.707 174.900 0.048 0.000 1.219 27 G CA 0.968 46.107 45.100 0.065 0.000 0.791 27 G HN 0.410 nan 8.290 nan 0.000 0.550 28 I N 1.479 122.068 120.570 0.031 0.000 2.286 28 I HA -0.107 4.064 4.170 0.002 0.000 0.248 28 I C 3.092 179.214 176.117 0.008 0.000 1.115 28 I CA 0.902 62.212 61.300 0.016 0.000 1.392 28 I CB -0.629 37.372 38.000 0.001 0.000 1.065 28 I HN 0.281 nan 8.210 nan 0.000 0.418 29 G N 0.566 109.369 108.800 0.005 0.000 2.514 29 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 29 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 29 G C 1.724 176.606 174.900 -0.029 0.000 1.198 29 G CA 1.215 46.308 45.100 -0.011 0.000 0.780 29 G HN 0.413 nan 8.290 nan 0.000 0.565 30 C N 0.333 119.600 119.300 -0.056 0.000 2.413 30 C HA -0.012 4.450 4.460 0.002 0.000 0.276 30 C C 2.839 177.854 174.990 0.042 0.000 1.236 30 C CA 1.005 59.934 59.018 -0.147 0.000 1.735 30 C CB -0.698 26.847 27.740 -0.325 0.000 2.031 30 C HN 0.476 nan 8.230 nan 0.000 0.474 31 E N 0.530 120.827 120.200 0.162 0.000 2.110 31 E HA -0.161 4.190 4.350 0.002 0.000 0.193 31 E C 2.124 178.774 176.600 0.083 0.000 0.988 31 E CA 0.787 57.305 56.400 0.197 0.000 0.804 31 E CB -0.628 29.129 29.700 0.095 0.000 0.745 31 E HN 0.654 nan 8.360 nan 0.000 0.458 32 L N 0.540 121.777 121.223 0.024 0.000 1.994 32 L HA -0.194 4.147 4.340 0.002 0.000 0.208 32 L C 2.570 179.426 176.870 -0.023 0.000 1.071 32 L CA 0.993 55.819 54.840 -0.024 0.000 0.745 32 L CB -0.302 41.724 42.059 -0.054 0.000 0.892 32 L HN 0.159 nan 8.230 nan 0.000 0.431 33 L N -0.107 121.108 121.223 -0.013 0.000 1.990 33 L HA -0.324 4.018 4.340 0.002 0.000 0.213 33 L C 2.791 179.697 176.870 0.060 0.000 1.072 33 L CA 1.696 56.536 54.840 0.001 0.000 0.755 33 L CB -0.710 41.339 42.059 -0.017 0.000 0.889 33 L HN 0.357 nan 8.230 nan 0.000 0.432 34 K N 0.354 120.823 120.400 0.115 0.000 2.074 34 K HA -0.244 4.078 4.320 0.002 0.000 0.209 34 K C 1.728 178.348 176.600 0.033 0.000 1.048 34 K CA 2.173 58.548 56.287 0.146 0.000 0.926 34 K CB -0.128 32.531 32.500 0.263 0.000 0.713 34 K HN 0.343 nan 8.250 nan 0.000 0.444 35 N N 1.011 119.722 118.700 0.019 0.000 2.092 35 N HA -0.069 4.672 4.740 0.002 0.000 0.189 35 N C 2.014 177.535 175.510 0.019 0.000 1.040 35 N CA 1.027 54.076 53.050 -0.003 0.000 0.845 35 N CB -0.555 37.924 38.487 -0.013 0.000 1.017 35 N HN 0.106 nan 8.380 nan 0.000 0.426 36 L N 0.416 121.631 121.223 -0.013 0.000 2.034 36 L HA -0.243 4.098 4.340 0.002 0.000 0.217 36 L C 2.138 179.111 176.870 0.172 0.000 1.077 36 L CA 1.194 56.033 54.840 -0.001 0.000 0.769 36 L CB -0.594 41.375 42.059 -0.150 0.000 0.890 36 L HN 0.044 nan 8.230 nan 0.000 0.435 37 V N -0.142 119.788 119.914 0.027 0.000 2.237 37 V HA -0.294 3.827 4.120 0.002 0.000 0.245 37 V C 2.344 178.258 176.094 -0.300 0.000 1.046 37 V CA 1.820 64.027 62.300 -0.155 0.000 1.007 37 V CB -0.351 31.380 31.823 -0.153 0.000 0.638 37 V HN 0.339 nan 8.190 nan 0.000 0.445 38 L N -0.217 120.907 121.223 -0.164 0.000 2.079 38 L HA -0.190 4.151 4.340 0.002 0.000 0.210 38 L C 2.522 179.367 176.870 -0.041 0.000 1.081 38 L CA 1.925 56.689 54.840 -0.126 0.000 0.752 38 L CB -0.969 41.039 42.059 -0.085 0.000 0.896 38 L HN 0.382 nan 8.230 nan 0.000 0.433 39 T N -1.221 113.354 114.554 0.036 0.000 2.962 39 T HA 0.035 4.387 4.350 0.002 0.000 0.270 39 T C 1.419 176.136 174.700 0.028 0.000 1.088 39 T CA 1.264 63.417 62.100 0.087 0.000 1.127 39 T CB 0.204 69.208 68.868 0.227 0.000 0.883 39 T HN 0.680 nan 8.240 nan 0.000 0.493 40 G N 0.527 109.337 108.800 0.017 0.000 3.709 40 G HA2 -0.079 3.883 3.960 0.002 0.000 0.196 40 G HA3 -0.079 3.883 3.960 0.002 0.000 0.196 40 G C -0.089 174.794 174.900 -0.027 0.000 1.177 40 G CA -0.843 44.227 45.100 -0.051 0.000 0.906 40 G HN 0.366 nan 8.290 nan 0.000 0.416 41 F N 3.143 123.111 119.950 0.030 0.000 2.460 41 F HA 0.255 4.783 4.527 0.002 0.000 0.413 41 F C 1.846 177.717 175.800 0.118 0.000 0.967 41 F CA 1.148 59.189 58.000 0.069 0.000 1.122 41 F CB 0.566 39.591 39.000 0.041 0.000 0.927 41 F HN 0.261 nan 8.300 nan 0.000 0.527 42 S N 0.525 116.446 115.700 0.368 0.000 2.505 42 S HA 0.102 4.574 4.470 0.002 0.000 0.216 42 S C -0.046 174.748 174.600 0.323 0.000 1.018 42 S CA -0.252 58.177 58.200 0.382 0.000 0.911 42 S CB -0.124 63.315 63.200 0.399 0.000 0.818 42 S HN 0.565 nan 8.310 nan 0.000 0.497 43 H N 1.313 120.490 119.070 0.178 0.000 2.690 43 H HA 0.647 5.204 4.556 0.002 0.000 0.280 43 H C -0.761 174.677 175.328 0.183 0.000 1.138 43 H CA -0.899 55.245 56.048 0.160 0.000 1.241 43 H CB 0.090 29.934 29.762 0.136 0.000 1.394 43 H HN 0.297 nan 8.280 nan 0.000 0.489 44 I N 2.043 122.759 120.570 0.243 0.000 2.608 44 I HA 0.249 4.421 4.170 0.002 0.000 0.295 44 I C -0.612 175.615 176.117 0.183 0.000 1.049 44 I CA -0.799 60.612 61.300 0.185 0.000 1.063 44 I CB 2.384 40.450 38.000 0.110 0.000 1.248 44 I HN 0.379 nan 8.210 nan 0.000 0.424 45 D N 5.697 126.202 120.400 0.175 0.000 2.425 45 D HA 0.518 5.159 4.640 0.002 0.000 0.240 45 D C -0.767 175.590 176.300 0.094 0.000 1.080 45 D CA -0.231 53.915 54.000 0.243 0.000 0.836 45 D CB 1.929 43.000 40.800 0.452 0.000 1.125 45 D HN 0.228 nan 8.370 nan 0.000 0.525 46 L N 2.810 124.127 121.223 0.156 0.000 2.360 46 L HA 0.683 5.024 4.340 0.002 0.000 0.271 46 L C -0.936 176.023 176.870 0.148 0.000 1.057 46 L CA -0.949 53.943 54.840 0.086 0.000 0.803 46 L CB 1.357 43.464 42.059 0.079 0.000 1.207 46 L HN 0.404 nan 8.230 nan 0.000 0.445 47 I N 2.517 123.107 120.570 0.033 0.000 2.680 47 I HA 0.431 4.602 4.170 0.002 0.000 0.291 47 I C -1.711 174.403 176.117 -0.005 0.000 1.244 47 I CA -0.000 61.299 61.300 -0.001 0.000 1.042 47 I CB 1.878 39.735 38.000 -0.239 0.000 1.277 47 I HN 0.579 nan 8.210 nan 0.000 0.423 48 D N 5.522 125.945 120.400 0.039 0.000 2.623 48 D HA 0.393 5.034 4.640 0.002 0.000 0.241 48 D C -1.154 175.167 176.300 0.035 0.000 1.241 48 D CA -0.358 53.669 54.000 0.044 0.000 0.788 48 D CB 2.156 43.009 40.800 0.090 0.000 1.413 48 D HN 0.531 nan 8.370 nan 0.000 0.429 49 L N -0.037 121.191 121.223 0.009 0.000 3.202 49 L HA 0.587 4.929 4.340 0.002 0.000 0.278 49 L C -0.354 176.531 176.870 0.024 0.000 1.268 49 L CA -0.500 54.305 54.840 -0.058 0.000 1.034 49 L CB 0.143 42.165 42.059 -0.062 0.000 1.407 49 L HN 0.098 nan 8.230 nan 0.000 0.581 50 D N -0.220 120.243 120.400 0.105 0.000 2.531 50 D HA 0.740 5.381 4.640 0.002 0.000 0.244 50 D C -0.610 175.730 176.300 0.067 0.000 1.090 50 D CA 0.197 54.249 54.000 0.087 0.000 0.989 50 D CB 2.443 43.261 40.800 0.030 0.000 1.433 50 D HN 0.223 nan 8.370 nan 0.000 0.492 51 T N -0.806 113.742 114.554 -0.010 0.000 2.918 51 T HA 0.644 4.995 4.350 0.002 0.000 0.286 51 T C 0.419 175.012 174.700 -0.179 0.000 1.026 51 T CA -0.740 61.294 62.100 -0.110 0.000 1.031 51 T CB 0.762 69.582 68.868 -0.079 0.000 1.046 51 T HN 0.231 nan 8.240 nan 0.000 0.479 52 I N 2.609 123.001 120.570 -0.297 0.000 2.710 52 I HA 0.197 4.369 4.170 0.002 0.000 0.286 52 I C 0.785 176.818 176.117 -0.140 0.000 1.181 52 I CA 0.455 61.556 61.300 -0.332 0.000 1.430 52 I CB 0.103 37.846 38.000 -0.428 0.000 1.367 52 I HN 0.674 nan 8.210 nan 0.000 0.577 53 D N 4.199 124.550 120.400 -0.081 0.000 2.433 53 D HA 0.173 4.815 4.640 0.002 0.000 0.236 53 D C 0.567 176.874 176.300 0.012 0.000 1.026 53 D CA -0.563 53.422 54.000 -0.025 0.000 0.884 53 D CB 2.514 43.307 40.800 -0.012 0.000 1.384 53 D HN 0.279 nan 8.370 nan 0.000 0.477 54 V N 2.846 122.772 119.914 0.020 0.000 2.913 54 V HA -0.179 3.942 4.120 0.002 0.000 0.260 54 V C 2.009 178.136 176.094 0.054 0.000 1.098 54 V CA 2.633 64.958 62.300 0.041 0.000 1.121 54 V CB -0.353 31.489 31.823 0.032 0.000 0.714 54 V HN 0.634 nan 8.190 nan 0.000 0.487 55 S N -1.012 114.717 115.700 0.047 0.000 2.470 55 S HA -0.062 4.410 4.470 0.002 0.000 0.225 55 S C 1.456 176.098 174.600 0.070 0.000 1.006 55 S CA 1.104 59.337 58.200 0.054 0.000 0.934 55 S CB -0.761 62.463 63.200 0.040 0.000 0.778 55 S HN 0.783 nan 8.310 nan 0.000 0.517 56 N N 1.239 119.990 118.700 0.084 0.000 2.521 56 N HA 0.228 4.969 4.740 0.002 0.000 0.188 56 N C 0.758 176.364 175.510 0.159 0.000 1.146 56 N CA 0.156 53.282 53.050 0.126 0.000 0.893 56 N CB -0.190 38.388 38.487 0.153 0.000 0.975 56 N HN 0.391 nan 8.380 nan 0.000 0.451 57 L N 1.267 122.568 121.223 0.131 0.000 2.650 57 L HA 0.013 4.355 4.340 0.002 0.000 0.235 57 L C 1.452 178.389 176.870 0.112 0.000 1.149 57 L CA 0.223 55.145 54.840 0.136 0.000 0.887 57 L CB -0.368 41.761 42.059 0.118 0.000 1.021 57 L HN 0.340 nan 8.230 nan 0.000 0.441 58 N N 0.482 119.240 118.700 0.097 0.000 2.254 58 N HA -0.058 4.684 4.740 0.002 0.000 0.190 58 N C 1.388 176.943 175.510 0.074 0.000 1.107 58 N CA 0.102 53.198 53.050 0.076 0.000 0.869 58 N CB 0.319 38.841 38.487 0.060 0.000 0.983 58 N HN 0.454 nan 8.380 nan 0.000 0.487 59 R N -0.635 119.923 120.500 0.096 0.000 3.059 59 R HA 0.205 4.546 4.340 0.002 0.000 0.161 59 R C 0.061 176.458 176.300 0.161 0.000 0.758 59 R CA -0.286 55.873 56.100 0.099 0.000 1.064 59 R CB -0.264 30.080 30.300 0.074 0.000 1.538 59 R HN -0.061 nan 8.270 nan 0.000 0.574 60 Q N 2.780 122.663 119.800 0.137 0.000 2.736 60 Q HA 0.069 4.411 4.340 0.002 0.000 0.234 60 Q C -0.045 175.912 176.000 -0.071 0.000 1.354 60 Q CA -0.086 55.731 55.803 0.024 0.000 0.891 60 Q CB -0.199 28.603 28.738 0.107 0.000 1.665 60 Q HN 0.480 nan 8.270 nan 0.000 0.563 61 F N -1.238 118.612 119.950 -0.167 0.000 2.722 61 F HA -0.010 4.518 4.527 0.002 0.000 0.298 61 F C 0.639 176.326 175.800 -0.188 0.000 1.175 61 F CA 0.281 58.208 58.000 -0.122 0.000 1.462 61 F CB -0.044 38.915 39.000 -0.069 0.000 1.111 61 F HN 0.294 nan 8.300 nan 0.000 0.592 62 L N -0.428 120.204 121.223 -0.985 0.000 2.509 62 L HA 0.171 4.512 4.340 0.002 0.000 0.222 62 L C 0.010 176.524 176.870 -0.592 0.000 1.123 62 L CA 0.083 54.365 54.840 -0.932 0.000 0.856 62 L CB -0.235 41.143 42.059 -1.134 0.000 0.985 62 L HN 0.102 nan 8.230 nan 0.000 0.456 63 F N -0.815 119.009 119.950 -0.210 0.000 2.470 63 F HA 0.498 5.027 4.527 0.002 0.000 0.329 63 F C 0.197 175.994 175.800 -0.006 0.000 1.072 63 F CA -1.003 56.885 58.000 -0.187 0.000 0.989 63 F CB 1.285 40.229 39.000 -0.094 0.000 1.193 63 F HN -0.150 nan 8.300 nan 0.000 0.481 64 Q N 0.824 120.850 119.800 0.377 0.000 2.528 64 Q HA 0.299 4.640 4.340 0.002 0.000 0.289 64 Q C 0.464 176.629 176.000 0.275 0.000 1.091 64 Q CA -1.198 54.807 55.803 0.337 0.000 0.797 64 Q CB 2.339 31.296 28.738 0.365 0.000 1.466 64 Q HN 0.439 nan 8.270 nan 0.000 0.436 65 K N 1.427 121.919 120.400 0.154 0.000 2.059 65 K HA -0.239 4.082 4.320 0.002 0.000 0.212 65 K C 1.629 178.254 176.600 0.041 0.000 1.050 65 K CA 2.265 58.603 56.287 0.085 0.000 0.927 65 K CB -0.086 32.447 32.500 0.055 0.000 0.714 65 K HN 0.627 nan 8.250 nan 0.000 0.447 66 K N -0.682 119.715 120.400 -0.005 0.000 2.360 66 K HA -0.150 4.171 4.320 0.002 0.000 0.201 66 K C 1.260 177.716 176.600 -0.239 0.000 1.046 66 K CA 1.750 57.952 56.287 -0.142 0.000 0.940 66 K CB -0.365 32.001 32.500 -0.224 0.000 0.748 66 K HN 0.293 nan 8.250 nan 0.000 0.465 67 H N 0.019 119.093 119.070 0.007 0.000 2.539 67 H HA 0.216 4.773 4.556 0.002 0.000 0.269 67 H C -0.280 175.005 175.328 -0.071 0.000 0.980 67 H CA -0.260 55.773 56.048 -0.025 0.000 1.152 67 H CB 0.315 30.079 29.762 0.003 0.000 1.407 67 H HN -0.104 nan 8.280 nan 0.000 0.564 68 V N 0.967 120.901 119.914 0.033 0.000 2.752 68 V HA -0.003 4.118 4.120 0.002 0.000 0.306 68 V C 1.703 177.771 176.094 -0.043 0.000 1.099 68 V CA 1.677 63.969 62.300 -0.014 0.000 1.240 68 V CB 0.223 32.042 31.823 -0.008 0.000 0.887 68 V HN 0.859 nan 8.190 nan 0.000 0.499 69 G N 3.934 112.695 108.800 -0.066 0.000 2.320 69 G HA2 -0.261 3.700 3.960 0.002 0.000 0.242 69 G HA3 -0.261 3.700 3.960 0.002 0.000 0.242 69 G C 0.560 175.403 174.900 -0.096 0.000 1.033 69 G CA 0.394 45.452 45.100 -0.069 0.000 0.620 69 G HN 0.637 nan 8.290 nan 0.000 0.517 70 R N 0.716 121.156 120.500 -0.101 0.000 2.747 70 R HA 0.486 4.828 4.340 0.002 0.000 0.278 70 R C 0.780 176.948 176.300 -0.219 0.000 1.153 70 R CA 0.459 56.481 56.100 -0.129 0.000 1.206 70 R CB 0.210 30.475 30.300 -0.058 0.000 1.161 70 R HN 0.323 nan 8.270 nan 0.000 0.589 71 S N -0.089 115.443 115.700 -0.280 0.000 2.523 71 S HA 0.079 4.550 4.470 0.002 0.000 0.275 71 S C 0.889 175.340 174.600 -0.249 0.000 1.281 71 S CA -0.431 57.541 58.200 -0.381 0.000 1.050 71 S CB 0.894 63.724 63.200 -0.616 0.000 0.937 71 S HN 0.451 nan 8.310 nan 0.000 0.492 72 K N 3.593 123.854 120.400 -0.231 0.000 1.978 72 K HA -0.133 4.189 4.320 0.002 0.000 0.214 72 K C 2.402 179.038 176.600 0.059 0.000 1.049 72 K CA 1.592 57.730 56.287 -0.247 0.000 0.939 72 K CB -0.622 31.808 32.500 -0.118 0.000 0.721 72 K HN 0.786 nan 8.250 nan 0.000 0.441 73 A N 1.275 124.151 122.820 0.094 0.000 1.927 73 A HA -0.326 3.995 4.320 0.002 0.000 0.220 73 A C 2.167 179.793 177.584 0.071 0.000 1.185 73 A CA 2.072 54.177 52.037 0.113 0.000 0.639 73 A CB -0.680 18.408 19.000 0.145 0.000 0.820 73 A HN 0.328 nan 8.150 nan 0.000 0.451 74 Q N -0.530 119.284 119.800 0.023 0.000 1.967 74 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 74 Q C 2.085 178.090 176.000 0.009 0.000 0.985 74 Q CA 2.301 58.101 55.803 -0.005 0.000 0.839 74 Q CB -0.522 28.181 28.738 -0.057 0.000 0.906 74 Q HN 0.394 nan 8.270 nan 0.000 0.423 75 V N 0.819 120.744 119.914 0.018 0.000 2.332 75 V HA -0.312 3.809 4.120 0.002 0.000 0.248 75 V C 2.233 178.350 176.094 0.039 0.000 1.055 75 V CA 1.740 64.057 62.300 0.028 0.000 1.038 75 V CB -1.483 30.344 31.823 0.007 0.000 0.651 75 V HN 0.510 nan 8.190 nan 0.000 0.450 76 A N 0.191 123.100 122.820 0.149 0.000 1.859 76 A HA -0.353 3.969 4.320 0.002 0.000 0.217 76 A C 2.371 179.916 177.584 -0.065 0.000 1.198 76 A CA 2.640 54.697 52.037 0.033 0.000 0.629 76 A CB -0.640 18.412 19.000 0.086 0.000 0.830 76 A HN 0.542 nan 8.150 nan 0.000 0.446 77 K N -0.413 119.971 120.400 -0.028 0.000 2.032 77 K HA -0.224 4.097 4.320 0.002 0.000 0.209 77 K C 2.010 178.558 176.600 -0.087 0.000 1.048 77 K CA 1.817 58.075 56.287 -0.049 0.000 0.927 77 K CB -0.225 32.262 32.500 -0.021 0.000 0.712 77 K HN 0.661 nan 8.250 nan 0.000 0.441 78 E N 0.044 120.203 120.200 -0.069 0.000 2.012 78 E HA -0.184 4.167 4.350 0.002 0.000 0.197 78 E C 2.139 178.653 176.600 -0.144 0.000 1.007 78 E CA 1.836 58.191 56.400 -0.076 0.000 0.816 78 E CB -0.097 29.587 29.700 -0.025 0.000 0.762 78 E HN 0.247 nan 8.360 nan 0.000 0.451 79 S N 0.312 115.908 115.700 -0.173 0.000 2.372 79 S HA -0.191 4.281 4.470 0.002 0.000 0.227 79 S C 2.188 176.503 174.600 -0.475 0.000 1.044 79 S CA 1.362 59.410 58.200 -0.252 0.000 1.050 79 S CB -0.349 62.689 63.200 -0.270 0.000 0.901 79 S HN 0.076 nan 8.310 nan 0.000 0.447 80 V N 1.885 121.522 119.914 -0.462 0.000 2.332 80 V HA -0.143 3.979 4.120 0.002 0.000 0.248 80 V C 2.057 177.742 176.094 -0.682 0.000 1.055 80 V CA 1.438 63.326 62.300 -0.687 0.000 1.038 80 V CB -0.692 30.972 31.823 -0.266 0.000 0.651 80 V HN 0.442 nan 8.190 nan 0.000 0.450 81 L N -0.183 120.838 121.223 -0.337 0.000 2.549 81 L HA -0.156 4.186 4.340 0.002 0.000 0.230 81 L C 2.626 179.372 176.870 -0.207 0.000 1.162 81 L CA 0.885 55.610 54.840 -0.191 0.000 0.834 81 L CB -0.395 41.601 42.059 -0.105 0.000 0.947 81 L HN 0.483 nan 8.230 nan 0.000 0.452 82 Q N 0.097 119.689 119.800 -0.345 0.000 2.020 82 Q HA -0.135 4.206 4.340 0.002 0.000 0.198 82 Q C 1.433 177.375 176.000 -0.097 0.000 0.974 82 Q CA 1.325 57.009 55.803 -0.199 0.000 0.829 82 Q CB -0.132 28.508 28.738 -0.164 0.000 0.894 82 Q HN 0.610 nan 8.270 nan 0.000 0.433 83 F N -2.710 117.296 119.950 0.093 0.000 2.777 83 F HA 0.349 4.878 4.527 0.002 0.000 0.291 83 F C -0.456 175.498 175.800 0.256 0.000 1.187 83 F CA -0.649 57.429 58.000 0.130 0.000 1.406 83 F CB -0.306 38.760 39.000 0.110 0.000 0.982 83 F HN -0.069 nan 8.300 nan 0.000 0.509 84 Y N 0.089 120.419 120.300 0.050 0.000 2.898 84 Y HA 0.233 4.785 4.550 0.002 0.000 0.250 84 Y C -2.421 173.469 175.900 -0.016 0.000 0.921 84 Y CA -2.186 55.955 58.100 0.068 0.000 1.331 84 Y CB 0.217 38.757 38.460 0.134 0.000 1.144 84 Y HN -0.116 nan 8.280 nan 0.000 0.499 85 P HA -0.201 nan 4.420 nan 0.000 0.218 85 P C 1.053 178.298 177.300 -0.090 0.000 1.146 85 P CA 1.849 64.912 63.100 -0.062 0.000 0.813 85 P CB 0.208 31.870 31.700 -0.063 0.000 0.778 86 K N -1.230 119.050 120.400 -0.199 0.000 2.487 86 K HA 0.263 4.585 4.320 0.002 0.000 0.192 86 K C 0.709 177.268 176.600 -0.069 0.000 1.027 86 K CA 0.003 56.178 56.287 -0.186 0.000 1.054 86 K CB -0.218 32.100 32.500 -0.303 0.000 0.824 86 K HN -0.079 nan 8.250 nan 0.000 0.510 87 A N 2.493 125.361 122.820 0.080 0.000 2.520 87 A HA -0.019 4.303 4.320 0.002 0.000 0.245 87 A C -0.507 177.103 177.584 0.043 0.000 1.072 87 A CA -0.210 51.955 52.037 0.213 0.000 0.761 87 A CB -0.212 18.966 19.000 0.297 0.000 1.004 87 A HN 0.571 nan 8.150 nan 0.000 0.499 88 N N 3.076 121.765 118.700 -0.018 0.000 2.949 88 N HA 0.416 5.157 4.740 0.002 0.000 0.243 88 N C -0.635 174.860 175.510 -0.024 0.000 1.113 88 N CA -0.347 52.640 53.050 -0.104 0.000 0.980 88 N CB 0.011 38.283 38.487 -0.357 0.000 1.256 88 N HN 0.624 nan 8.380 nan 0.000 0.508 89 I N 1.464 122.041 120.570 0.012 0.000 2.793 89 I HA 0.463 4.635 4.170 0.002 0.000 0.313 89 I C -0.262 175.879 176.117 0.040 0.000 0.998 89 I CA -1.156 60.171 61.300 0.045 0.000 1.140 89 I CB 1.999 40.019 38.000 0.034 0.000 1.327 89 I HN 0.009 nan 8.210 nan 0.000 0.491 90 V N 2.726 122.684 119.914 0.074 0.000 2.610 90 V HA 0.540 4.662 4.120 0.002 0.000 0.298 90 V C -0.442 175.678 176.094 0.043 0.000 1.067 90 V CA -0.515 61.802 62.300 0.027 0.000 0.894 90 V CB 1.605 33.485 31.823 0.095 0.000 1.015 90 V HN 0.856 nan 8.190 nan 0.000 0.432 91 A N 4.338 127.128 122.820 -0.050 0.000 2.330 91 A HA 0.897 5.218 4.320 0.002 0.000 0.327 91 A C -1.481 176.084 177.584 -0.032 0.000 1.155 91 A CA -0.423 51.644 52.037 0.050 0.000 0.803 91 A CB 0.878 19.912 19.000 0.056 0.000 1.208 91 A HN 0.734 nan 8.150 nan 0.000 0.477 92 Y N 1.408 121.747 120.300 0.065 0.000 2.478 92 Y HA 0.285 4.836 4.550 0.003 0.000 0.329 92 Y C 0.405 176.357 175.900 0.086 0.000 0.967 92 Y CA -0.720 57.429 58.100 0.082 0.000 1.255 92 Y CB 0.595 39.093 38.460 0.064 0.000 1.103 92 Y HN 0.815 nan 8.280 nan 0.000 0.497 93 H N 2.947 122.096 119.070 0.130 0.000 3.330 93 H HA 0.357 4.914 4.556 0.003 0.000 0.260 93 H C -0.988 174.402 175.328 0.103 0.000 1.439 93 H CA 0.316 56.413 56.048 0.083 0.000 1.540 93 H CB -0.225 29.560 29.762 0.038 0.000 1.698 93 H HN 0.740 nan 8.280 nan 0.000 0.516 94 D N 1.404 121.723 120.400 -0.135 0.000 2.783 94 D HA 0.126 4.767 4.640 0.002 0.000 0.253 94 D C -0.932 175.342 176.300 -0.044 0.000 1.206 94 D CA -0.523 53.412 54.000 -0.109 0.000 0.740 94 D CB 1.048 41.906 40.800 0.097 0.000 1.313 94 D HN 0.370 nan 8.370 nan 0.000 0.427 95 S N 0.857 116.546 115.700 -0.019 0.000 2.576 95 S HA 0.149 4.621 4.470 0.002 0.000 0.272 95 S C 1.157 175.762 174.600 0.008 0.000 1.352 95 S CA -0.267 57.929 58.200 -0.008 0.000 1.021 95 S CB 0.418 63.618 63.200 -0.000 0.000 0.887 95 S HN 0.459 nan 8.310 nan 0.000 0.542 96 I N 3.645 124.204 120.570 -0.018 0.000 3.419 96 I HA 0.119 4.291 4.170 0.002 0.000 0.286 96 I C 1.631 177.853 176.117 0.175 0.000 1.268 96 I CA 1.001 62.302 61.300 0.001 0.000 1.414 96 I CB -0.247 37.782 38.000 0.049 0.000 1.074 96 I HN 0.664 nan 8.210 nan 0.000 0.457 97 M N 0.008 119.609 119.600 0.000 0.000 2.562 97 M HA 0.002 4.484 4.480 0.002 0.000 0.257 97 M C 0.784 177.020 176.300 -0.107 0.000 1.099 97 M CA 0.258 55.379 55.300 -0.298 0.000 1.099 97 M CB -1.504 30.968 32.600 -0.213 0.000 1.427 97 M HN 0.260 nan 8.290 nan 0.000 0.489 98 N N 3.637 122.407 118.700 0.117 0.000 2.412 98 N HA -0.026 4.715 4.740 0.002 0.000 0.258 98 N C -1.714 173.867 175.510 0.119 0.000 1.236 98 N CA -0.677 52.451 53.050 0.130 0.000 0.882 98 N CB 1.203 39.821 38.487 0.219 0.000 1.066 98 N HN 0.059 nan 8.380 nan 0.000 0.465 99 P HA -0.044 nan 4.420 nan 0.000 0.230 99 P C 0.094 177.366 177.300 -0.048 0.000 1.158 99 P CA 0.745 63.868 63.100 0.037 0.000 0.769 99 P CB 0.420 32.133 31.700 0.021 0.000 0.807 100 D N -0.872 119.374 120.400 -0.257 0.000 2.310 100 D HA -0.095 4.546 4.640 0.002 0.000 0.212 100 D C 0.187 176.132 176.300 -0.592 0.000 0.965 100 D CA 0.928 54.646 54.000 -0.471 0.000 0.879 100 D CB -0.600 39.777 40.800 -0.704 0.000 0.921 100 D HN 0.357 nan 8.370 nan 0.000 0.510 101 Y N 1.425 121.712 120.300 -0.023 0.000 2.907 101 Y HA 0.206 4.757 4.550 0.002 0.000 0.332 101 Y C 0.741 176.899 175.900 0.430 0.000 1.211 101 Y CA -1.235 56.892 58.100 0.045 0.000 1.387 101 Y CB -0.400 38.075 38.460 0.024 0.000 1.396 101 Y HN -0.094 nan 8.280 nan 0.000 0.519 102 N N -1.043 117.918 118.700 0.435 0.000 2.405 102 N HA 0.080 4.821 4.740 0.002 0.000 0.269 102 N C 1.071 176.866 175.510 0.476 0.000 1.249 102 N CA -0.444 52.834 53.050 0.380 0.000 0.974 102 N CB 0.738 39.360 38.487 0.226 0.000 1.204 102 N HN 0.209 nan 8.380 nan 0.000 0.565 103 V N 0.326 120.398 119.914 0.263 0.000 2.277 103 V HA -0.299 3.822 4.120 0.002 0.000 0.253 103 V C 2.578 178.835 176.094 0.272 0.000 1.067 103 V CA 2.468 64.891 62.300 0.205 0.000 1.047 103 V CB -0.976 30.904 31.823 0.095 0.000 0.649 103 V HN 0.818 nan 8.190 nan 0.000 0.447 104 E N -0.879 119.458 120.200 0.229 0.000 2.130 104 E HA -0.281 4.071 4.350 0.002 0.000 0.196 104 E C 2.029 178.761 176.600 0.221 0.000 0.998 104 E CA 1.696 58.206 56.400 0.183 0.000 0.806 104 E CB -0.174 29.616 29.700 0.150 0.000 0.738 104 E HN 0.614 nan 8.360 nan 0.000 0.459 105 F N 0.140 120.210 119.950 0.201 0.000 2.084 105 F HA -0.141 4.387 4.527 0.002 0.000 0.296 105 F C 1.663 177.588 175.800 0.208 0.000 1.111 105 F CA 1.342 59.448 58.000 0.177 0.000 1.224 105 F CB -0.562 38.587 39.000 0.247 0.000 0.991 105 F HN -0.005 nan 8.300 nan 0.000 0.471 106 F N 0.593 120.585 119.950 0.070 0.000 2.216 106 F HA -0.085 4.444 4.527 0.003 0.000 0.300 106 F C 2.596 178.421 175.800 0.043 0.000 1.085 106 F CA 1.558 59.608 58.000 0.082 0.000 1.326 106 F CB -0.721 38.340 39.000 0.101 0.000 1.027 106 F HN -0.113 nan 8.300 nan 0.000 0.497 107 R N 0.391 120.991 120.500 0.167 0.000 2.339 107 R HA -0.105 4.237 4.340 0.002 0.000 0.199 107 R C 1.868 178.119 176.300 -0.080 0.000 1.018 107 R CA 0.491 56.628 56.100 0.061 0.000 1.036 107 R CB -0.091 30.244 30.300 0.058 0.000 0.899 107 R HN 0.432 nan 8.270 nan 0.000 0.473 108 Q N -0.521 119.100 119.800 -0.298 0.000 2.046 108 Q HA -0.091 4.250 4.340 0.002 0.000 0.200 108 Q C -0.038 175.626 176.000 -0.559 0.000 0.975 108 Q CA 1.011 56.478 55.803 -0.558 0.000 0.836 108 Q CB -0.037 28.073 28.738 -1.047 0.000 0.896 108 Q HN 0.163 nan 8.270 nan 0.000 0.428 109 F N 0.430 120.288 119.950 -0.153 0.000 2.406 109 F HA 0.076 4.604 4.527 0.002 0.000 0.327 109 F C 1.593 177.364 175.800 -0.048 0.000 1.153 109 F CA -0.507 57.429 58.000 -0.106 0.000 1.218 109 F CB 0.346 39.249 39.000 -0.161 0.000 1.215 109 F HN -0.017 nan 8.300 nan 0.000 0.570 110 I N -0.622 120.046 120.570 0.165 0.000 3.783 110 I HA 0.350 4.521 4.170 0.002 0.000 0.310 110 I C -0.580 175.597 176.117 0.099 0.000 1.274 110 I CA 0.533 61.894 61.300 0.102 0.000 1.294 110 I CB 0.817 38.868 38.000 0.086 0.000 1.051 110 I HN 0.384 nan 8.210 nan 0.000 0.435 111 L N 1.237 122.525 121.223 0.109 0.000 2.545 111 L HA 0.623 4.964 4.340 0.002 0.000 0.258 111 L C -1.418 175.433 176.870 -0.032 0.000 0.942 111 L CA -0.615 54.246 54.840 0.035 0.000 0.855 111 L CB 2.235 44.302 42.059 0.014 0.000 1.374 111 L HN -0.122 nan 8.230 nan 0.000 0.411 112 V N 4.706 124.581 119.914 -0.065 0.000 2.656 112 V HA 0.651 4.772 4.120 0.002 0.000 0.307 112 V C -0.385 175.632 176.094 -0.129 0.000 1.051 112 V CA -0.436 61.777 62.300 -0.145 0.000 0.893 112 V CB 1.865 33.644 31.823 -0.074 0.000 0.999 112 V HN 0.797 nan 8.190 nan 0.000 0.426 113 M N 4.268 123.768 119.600 -0.167 0.000 2.259 113 M HA 0.514 4.995 4.480 0.002 0.000 0.304 113 M C -0.712 175.511 176.300 -0.129 0.000 1.019 113 M CA -0.400 54.817 55.300 -0.138 0.000 0.922 113 M CB 1.922 34.430 32.600 -0.154 0.000 1.600 113 M HN 0.524 nan 8.290 nan 0.000 0.433 114 N N 1.473 120.108 118.700 -0.108 0.000 2.473 114 N HA 0.653 5.394 4.740 0.002 0.000 0.291 114 N C -0.487 174.974 175.510 -0.082 0.000 1.083 114 N CA -0.176 52.813 53.050 -0.102 0.000 0.951 114 N CB 1.910 40.324 38.487 -0.121 0.000 1.164 114 N HN 0.808 nan 8.380 nan 0.000 0.480 115 A N 2.111 124.891 122.820 -0.066 0.000 2.568 115 A HA 0.296 4.617 4.320 0.002 0.000 0.287 115 A C 0.239 177.809 177.584 -0.024 0.000 0.967 115 A CA -0.332 51.681 52.037 -0.040 0.000 1.004 115 A CB -0.233 18.748 19.000 -0.033 0.000 1.233 115 A HN 0.526 nan 8.150 nan 0.000 0.513 116 L N 0.056 121.257 121.223 -0.037 0.000 2.476 116 L HA 0.292 4.634 4.340 0.002 0.000 0.255 116 L C 0.953 177.821 176.870 -0.003 0.000 1.218 116 L CA -0.114 54.713 54.840 -0.021 0.000 0.819 116 L CB 0.488 42.524 42.059 -0.039 0.000 1.119 116 L HN 0.483 nan 8.230 nan 0.000 0.485 117 D N -1.197 119.211 120.400 0.013 0.000 2.535 117 D HA 0.140 4.781 4.640 0.002 0.000 0.229 117 D C -0.596 175.728 176.300 0.040 0.000 1.238 117 D CA -0.438 53.580 54.000 0.028 0.000 0.824 117 D CB -0.267 40.553 40.800 0.033 0.000 1.045 117 D HN 0.661 nan 8.370 nan 0.000 0.500 118 N N -2.103 116.620 118.700 0.038 0.000 2.405 118 N HA 0.351 5.092 4.740 0.002 0.000 0.274 118 N C 0.178 175.726 175.510 0.064 0.000 1.170 118 N CA -0.887 52.198 53.050 0.057 0.000 0.848 118 N CB 1.624 40.144 38.487 0.056 0.000 1.629 118 N HN -0.335 nan 8.380 nan 0.000 0.481 119 R N 1.086 121.650 120.500 0.107 0.000 2.083 119 R HA 0.036 4.378 4.340 0.002 0.000 0.237 119 R C 1.991 178.365 176.300 0.123 0.000 1.137 119 R CA 2.065 58.263 56.100 0.163 0.000 0.951 119 R CB -1.192 29.225 30.300 0.195 0.000 0.851 119 R HN 0.808 nan 8.270 nan 0.000 0.434 120 A N 0.512 123.392 122.820 0.100 0.000 1.881 120 A HA -0.295 4.027 4.320 0.002 0.000 0.219 120 A C 2.344 179.978 177.584 0.083 0.000 1.215 120 A CA 2.656 54.746 52.037 0.088 0.000 0.648 120 A CB -1.347 17.695 19.000 0.070 0.000 0.832 120 A HN 0.424 nan 8.150 nan 0.000 0.455 121 A N -0.815 122.040 122.820 0.059 0.000 1.858 121 A HA -0.174 4.147 4.320 0.002 0.000 0.216 121 A C 2.196 179.797 177.584 0.027 0.000 1.190 121 A CA 1.613 53.689 52.037 0.064 0.000 0.617 121 A CB -0.581 18.440 19.000 0.035 0.000 0.827 121 A HN 0.573 nan 8.150 nan 0.000 0.443 122 R N -0.141 120.316 120.500 -0.072 0.000 2.154 122 R HA -0.190 4.151 4.340 0.002 0.000 0.248 122 R C 2.008 178.188 176.300 -0.199 0.000 1.155 122 R CA 1.709 57.643 56.100 -0.277 0.000 0.979 122 R CB -0.605 29.346 30.300 -0.581 0.000 0.869 122 R HN 0.705 nan 8.270 nan 0.000 0.452 123 N N -0.413 118.290 118.700 0.006 0.000 2.062 123 N HA -0.193 4.549 4.740 0.002 0.000 0.191 123 N C 1.864 177.392 175.510 0.029 0.000 1.042 123 N CA 1.087 54.187 53.050 0.082 0.000 0.845 123 N CB -0.223 38.342 38.487 0.131 0.000 1.024 123 N HN 0.274 nan 8.380 nan 0.000 0.424 124 H N 1.233 120.291 119.070 -0.020 0.000 2.353 124 H HA -0.069 4.488 4.556 0.002 0.000 0.298 124 H C 1.851 177.134 175.328 -0.076 0.000 1.103 124 H CA 1.586 57.615 56.048 -0.031 0.000 1.293 124 H CB -0.343 29.427 29.762 0.013 0.000 1.372 124 H HN -0.044 nan 8.280 nan 0.000 0.501 125 V N 0.891 120.709 119.914 -0.161 0.000 2.427 125 V HA -0.245 3.877 4.120 0.002 0.000 0.248 125 V C 2.374 178.327 176.094 -0.235 0.000 1.051 125 V CA 1.884 64.064 62.300 -0.200 0.000 1.048 125 V CB -0.863 30.942 31.823 -0.031 0.000 0.666 125 V HN 0.578 nan 8.190 nan 0.000 0.456 126 N N 0.887 119.481 118.700 -0.176 0.000 2.104 126 N HA -0.220 4.521 4.740 0.002 0.000 0.190 126 N C 1.952 177.355 175.510 -0.178 0.000 1.024 126 N CA 1.840 54.811 53.050 -0.132 0.000 0.853 126 N CB -0.208 38.260 38.487 -0.032 0.000 1.008 126 N HN 0.443 nan 8.380 nan 0.000 0.424 127 R N -0.842 119.519 120.500 -0.231 0.000 2.090 127 R HA 0.019 4.360 4.340 0.002 0.000 0.228 127 R C 2.078 178.184 176.300 -0.324 0.000 1.110 127 R CA 1.171 57.113 56.100 -0.262 0.000 0.973 127 R CB -0.239 29.901 30.300 -0.267 0.000 0.869 127 R HN 0.328 nan 8.270 nan 0.000 0.440 128 M N 0.360 119.646 119.600 -0.525 0.000 2.108 128 M HA -0.173 4.309 4.480 0.002 0.000 0.261 128 M C 2.386 178.355 176.300 -0.552 0.000 1.066 128 M CA 1.366 56.207 55.300 -0.765 0.000 1.107 128 M CB -1.086 30.511 32.600 -1.672 0.000 1.356 128 M HN 0.223 nan 8.290 nan 0.000 0.406 129 C N 0.090 119.160 119.300 -0.383 0.000 2.432 129 C HA -0.064 4.397 4.460 0.002 0.000 0.280 129 C C 2.926 177.857 174.990 -0.098 0.000 1.353 129 C CA 0.354 59.290 59.018 -0.137 0.000 1.766 129 C CB -1.229 26.482 27.740 -0.048 0.000 1.924 129 C HN 0.489 nan 8.230 nan 0.000 0.509 130 L N 0.934 122.080 121.223 -0.129 0.000 2.044 130 L HA -0.097 4.245 4.340 0.002 0.000 0.205 130 L C 2.905 179.734 176.870 -0.070 0.000 1.075 130 L CA 1.560 56.348 54.840 -0.086 0.000 0.747 130 L CB -0.784 41.215 42.059 -0.100 0.000 0.903 130 L HN 0.289 nan 8.230 nan 0.000 0.435 131 A N -0.021 122.739 122.820 -0.099 0.000 1.933 131 A HA -0.152 4.170 4.320 0.002 0.000 0.218 131 A C 2.349 179.916 177.584 -0.028 0.000 1.175 131 A CA 1.836 53.837 52.037 -0.060 0.000 0.628 131 A CB -0.575 18.377 19.000 -0.079 0.000 0.814 131 A HN 0.417 nan 8.150 nan 0.000 0.444 132 A N -1.391 121.409 122.820 -0.034 0.000 2.178 132 A HA 0.294 4.616 4.320 0.002 0.000 0.211 132 A C 0.811 178.410 177.584 0.026 0.000 1.157 132 A CA 1.128 53.181 52.037 0.027 0.000 0.780 132 A CB -0.304 18.754 19.000 0.096 0.000 0.828 132 A HN 0.709 nan 8.150 nan 0.000 0.476 133 D N -1.486 118.916 120.400 0.003 0.000 2.705 133 D HA -0.133 4.508 4.640 0.002 0.000 0.240 133 D C -0.551 175.762 176.300 0.022 0.000 1.137 133 D CA 0.925 54.929 54.000 0.006 0.000 0.677 133 D CB -1.489 39.316 40.800 0.008 0.000 1.049 133 D HN 0.524 nan 8.370 nan 0.000 0.427 134 V N 1.291 121.225 119.914 0.033 0.000 2.588 134 V HA 0.665 4.786 4.120 0.002 0.000 0.304 134 V C -2.175 173.941 176.094 0.037 0.000 1.042 134 V CA -2.033 60.298 62.300 0.052 0.000 0.877 134 V CB 1.967 33.852 31.823 0.103 0.000 0.996 134 V HN 0.122 nan 8.190 nan 0.000 0.425 135 P HA 0.067 nan 4.420 nan 0.000 0.260 135 P C -1.164 176.138 177.300 0.004 0.000 1.172 135 P CA 0.272 63.380 63.100 0.013 0.000 0.760 135 P CB 0.173 31.882 31.700 0.016 0.000 0.773 136 L N 5.553 126.770 121.223 -0.009 0.000 2.325 136 L HA 0.479 4.821 4.340 0.002 0.000 0.281 136 L C -0.974 175.874 176.870 -0.036 0.000 1.004 136 L CA -0.359 54.466 54.840 -0.025 0.000 0.823 136 L CB 0.881 42.923 42.059 -0.028 0.000 1.236 136 L HN 0.228 nan 8.230 nan 0.000 0.415 137 I N 4.994 125.532 120.570 -0.053 0.000 2.291 137 I HA 0.327 4.499 4.170 0.002 0.000 0.290 137 I C 0.036 176.112 176.117 -0.067 0.000 1.050 137 I CA -0.390 60.876 61.300 -0.057 0.000 1.245 137 I CB 0.917 38.875 38.000 -0.069 0.000 1.405 137 I HN 0.564 nan 8.210 nan 0.000 0.478 138 E N 4.791 124.959 120.200 -0.054 0.000 2.216 138 E HA 0.539 4.891 4.350 0.002 0.000 0.279 138 E C -1.006 175.568 176.600 -0.043 0.000 0.997 138 E CA -0.032 56.329 56.400 -0.064 0.000 0.817 138 E CB 1.895 31.574 29.700 -0.034 0.000 1.096 138 E HN 0.518 nan 8.360 nan 0.000 0.393 139 S N 0.382 116.053 115.700 -0.048 0.000 2.732 139 S HA 0.963 5.435 4.470 0.002 0.000 0.293 139 S C -0.515 174.084 174.600 -0.002 0.000 1.159 139 S CA -0.379 57.805 58.200 -0.027 0.000 0.847 139 S CB 2.053 65.231 63.200 -0.037 0.000 1.169 139 S HN 0.606 nan 8.310 nan 0.000 0.501 140 G N 0.289 109.098 108.800 0.015 0.000 2.411 140 G HA2 0.556 4.517 3.960 0.002 0.000 0.295 140 G HA3 0.556 4.517 3.960 0.002 0.000 0.295 140 G C -1.160 173.766 174.900 0.044 0.000 1.542 140 G CA 0.027 45.149 45.100 0.036 0.000 0.814 140 G HN 0.990 nan 8.290 nan 0.000 0.557 141 T N -2.670 111.911 114.554 0.045 0.000 2.792 141 T HA 0.965 5.317 4.350 0.002 0.000 0.303 141 T C -0.688 174.037 174.700 0.041 0.000 1.310 141 T CA -0.194 61.933 62.100 0.046 0.000 1.007 141 T CB 1.804 70.691 68.868 0.032 0.000 1.335 141 T HN 2.492 nan 8.240 nan 0.000 0.504 142 A N 0.202 123.043 122.820 0.035 0.000 2.495 142 A HA 0.737 5.058 4.320 0.002 0.000 0.297 142 A C 0.703 178.281 177.584 -0.010 0.000 1.036 142 A CA 0.361 52.408 52.037 0.017 0.000 0.982 142 A CB 0.183 19.204 19.000 0.036 0.000 1.476 142 A HN 2.585 nan 8.150 nan 0.000 0.393 143 G N 1.595 110.347 108.800 -0.080 0.000 2.596 143 G HA2 -0.368 3.593 3.960 0.002 0.000 0.304 143 G HA3 -0.368 3.593 3.960 0.002 0.000 0.304 143 G C 0.689 175.458 174.900 -0.219 0.000 1.189 143 G CA 1.317 46.278 45.100 -0.231 0.000 0.986 143 G HN 1.415 nan 8.290 nan 0.000 0.548 144 Y N 0.971 121.291 120.300 0.033 0.000 2.517 144 Y HA 0.489 5.041 4.550 0.002 0.000 0.281 144 Y C 1.823 177.745 175.900 0.037 0.000 1.125 144 Y CA 0.042 58.160 58.100 0.031 0.000 1.283 144 Y CB 0.051 38.527 38.460 0.026 0.000 1.042 144 Y HN 0.274 nan 8.280 nan 0.000 0.547 145 L N -0.405 120.923 121.223 0.175 0.000 2.416 145 L HA 0.751 5.092 4.340 0.002 0.000 0.262 145 L C 0.505 177.443 176.870 0.112 0.000 1.093 145 L CA -0.432 54.491 54.840 0.138 0.000 0.801 145 L CB 1.181 43.314 42.059 0.123 0.000 1.191 145 L HN 0.160 nan 8.230 nan 0.000 0.459 146 G N 0.658 109.535 108.800 0.128 0.000 2.355 146 G HA2 0.486 4.447 3.960 0.002 0.000 0.296 146 G HA3 0.486 4.447 3.960 0.002 0.000 0.296 146 G C -2.271 172.699 174.900 0.117 0.000 1.507 146 G CA -0.460 44.704 45.100 0.107 0.000 0.823 146 G HN 0.519 nan 8.290 nan 0.000 0.569 147 Q N -0.896 118.939 119.800 0.058 0.000 2.534 147 Q HA 0.788 5.129 4.340 0.002 0.000 0.290 147 Q C -1.862 174.080 176.000 -0.096 0.000 0.991 147 Q CA -0.976 54.796 55.803 -0.051 0.000 0.783 147 Q CB 1.813 30.474 28.738 -0.130 0.000 1.470 147 Q HN 1.095 nan 8.270 nan 0.000 0.406 148 V N 0.273 120.080 119.914 -0.179 0.000 2.962 148 V HA 0.877 4.998 4.120 0.002 0.000 0.313 148 V C -0.618 175.380 176.094 -0.160 0.000 1.099 148 V CA -0.202 62.021 62.300 -0.127 0.000 0.971 148 V CB 1.991 33.759 31.823 -0.093 0.000 1.028 148 V HN 1.008 nan 8.190 nan 0.000 0.430 149 T N 1.357 115.853 114.554 -0.098 0.000 2.802 149 T HA 0.538 4.889 4.350 0.002 0.000 0.311 149 T C -1.078 173.595 174.700 -0.044 0.000 1.405 149 T CA -0.174 61.876 62.100 -0.083 0.000 1.016 149 T CB 2.105 70.930 68.868 -0.072 0.000 1.352 149 T HN 0.733 nan 8.240 nan 0.000 0.498 150 T N 2.564 117.099 114.554 -0.032 0.000 2.888 150 T HA 0.766 5.118 4.350 0.002 0.000 0.284 150 T C -0.674 174.022 174.700 -0.007 0.000 1.017 150 T CA -0.519 61.568 62.100 -0.021 0.000 1.022 150 T CB 0.729 69.585 68.868 -0.020 0.000 1.013 150 T HN 0.496 nan 8.240 nan 0.000 0.465 151 I N 2.290 122.857 120.570 -0.006 0.000 2.533 151 I HA 0.563 4.734 4.170 0.002 0.000 0.290 151 I C -0.680 175.433 176.117 -0.007 0.000 1.056 151 I CA -0.960 60.340 61.300 -0.001 0.000 1.057 151 I CB 2.186 40.191 38.000 0.009 0.000 1.240 151 I HN 0.346 nan 8.210 nan 0.000 0.423 152 K N 6.030 126.425 120.400 -0.008 0.000 2.601 152 K HA 0.302 4.623 4.320 0.002 0.000 0.249 152 K C -0.780 175.813 176.600 -0.012 0.000 0.966 152 K CA -0.721 55.562 56.287 -0.007 0.000 0.827 152 K CB 1.524 34.022 32.500 -0.003 0.000 1.178 152 K HN 0.439 nan 8.250 nan 0.000 0.437 153 K N 2.424 122.814 120.400 -0.015 0.000 2.550 153 K HA 0.074 4.395 4.320 0.002 0.000 0.280 153 K C 0.819 177.411 176.600 -0.013 0.000 0.987 153 K CA 2.000 58.276 56.287 -0.019 0.000 1.048 153 K CB 0.022 32.510 32.500 -0.020 0.000 0.879 153 K HN 0.822 nan 8.250 nan 0.000 0.491 154 G N 1.871 110.662 108.800 -0.016 0.000 2.412 154 G HA2 -0.333 3.628 3.960 0.002 0.000 0.252 154 G HA3 -0.333 3.628 3.960 0.002 0.000 0.252 154 G C 0.774 175.668 174.900 -0.010 0.000 1.038 154 G CA 0.509 45.602 45.100 -0.012 0.000 0.628 154 G HN 0.462 nan 8.290 nan 0.000 0.531 155 V N 1.251 121.160 119.914 -0.009 0.000 2.341 155 V HA 0.227 4.348 4.120 0.002 0.000 0.240 155 V C 2.023 178.112 176.094 -0.008 0.000 1.035 155 V CA 2.642 64.938 62.300 -0.006 0.000 1.033 155 V CB -0.181 31.640 31.823 -0.003 0.000 0.678 155 V HN 1.005 nan 8.190 nan 0.000 0.464 156 T N -2.131 112.417 114.554 -0.010 0.000 2.768 156 T HA 0.474 4.825 4.350 0.002 0.000 0.268 156 T C -0.300 174.387 174.700 -0.020 0.000 0.969 156 T CA -0.757 61.337 62.100 -0.010 0.000 1.008 156 T CB 1.525 70.390 68.868 -0.005 0.000 1.371 156 T HN 0.291 nan 8.240 nan 0.000 0.587 157 E N -0.041 120.147 120.200 -0.021 0.000 2.349 157 E HA 0.444 4.795 4.350 0.002 0.000 0.262 157 E C 0.240 176.818 176.600 -0.037 0.000 1.088 157 E CA -0.920 55.451 56.400 -0.049 0.000 0.899 157 E CB 0.735 30.403 29.700 -0.054 0.000 1.044 157 E HN 0.838 nan 8.360 nan 0.000 0.420 158 C N 0.190 119.455 119.300 -0.059 0.000 2.352 158 C HA 0.282 4.744 4.460 0.002 0.000 0.387 158 C C 1.381 176.379 174.990 0.013 0.000 1.294 158 C CA -0.766 58.242 59.018 -0.018 0.000 2.137 158 C CB -0.287 27.428 27.740 -0.042 0.000 2.146 158 C HN 0.898 nan 8.230 nan 0.000 0.559 159 Y N 0.307 120.569 120.300 -0.063 0.000 2.680 159 Y HA 0.114 4.666 4.550 0.003 0.000 0.303 159 Y C 1.808 177.686 175.900 -0.036 0.000 1.166 159 Y CA 1.528 59.605 58.100 -0.038 0.000 1.344 159 Y CB -0.198 38.243 38.460 -0.032 0.000 1.002 159 Y HN 0.800 nan 8.280 nan 0.000 0.537 160 E N -2.689 117.475 120.200 -0.060 0.000 2.714 160 E HA 0.091 4.443 4.350 0.002 0.000 0.219 160 E C 1.309 177.816 176.600 -0.155 0.000 0.979 160 E CA -0.068 56.275 56.400 -0.094 0.000 1.092 160 E CB -0.263 29.423 29.700 -0.022 0.000 1.049 160 E HN 0.321 nan 8.360 nan 0.000 0.487 161 C N 1.007 120.164 119.300 -0.240 0.000 2.437 161 C HA -0.043 4.418 4.460 0.002 0.000 0.283 161 C C 0.768 175.396 174.990 -0.603 0.000 1.424 161 C CA 0.596 59.366 59.018 -0.413 0.000 1.782 161 C CB -0.783 26.666 27.740 -0.485 0.000 1.833 161 C HN 0.401 nan 8.230 nan 0.000 0.532 162 H N -0.879 118.118 119.070 -0.122 0.000 2.488 162 H HA 0.252 4.810 4.556 0.002 0.000 0.237 162 H C -2.618 172.640 175.328 -0.117 0.000 1.395 162 H CA -2.076 53.904 56.048 -0.114 0.000 1.491 162 H CB -0.334 29.369 29.762 -0.099 0.000 1.567 162 H HN 0.151 nan 8.280 nan 0.000 0.508 163 P HA -0.099 nan 4.420 nan 0.000 0.261 163 P C -0.179 177.119 177.300 -0.003 0.000 1.158 163 P CA 0.912 64.014 63.100 0.003 0.000 0.758 163 P CB 0.839 32.580 31.700 0.069 0.000 0.763 164 K N 4.249 124.634 120.400 -0.024 0.000 2.318 164 K HA 0.475 4.797 4.320 0.002 0.000 0.249 164 K C -2.284 174.334 176.600 0.030 0.000 0.942 164 K CA -2.063 54.215 56.287 -0.015 0.000 0.808 164 K CB 1.005 33.467 32.500 -0.063 0.000 1.189 164 K HN 0.342 nan 8.250 nan 0.000 0.428 165 P HA -0.055 nan 4.420 nan 0.000 0.268 165 P C 0.294 177.635 177.300 0.069 0.000 1.205 165 P CA 0.016 63.143 63.100 0.045 0.000 0.771 165 P CB 0.912 32.625 31.700 0.022 0.000 0.858 166 T N -0.723 113.878 114.554 0.079 0.000 3.043 166 T HA -0.005 4.346 4.350 0.002 0.000 0.263 166 T C 0.813 175.563 174.700 0.084 0.000 1.094 166 T CA 0.391 62.546 62.100 0.092 0.000 1.127 166 T CB -0.090 68.833 68.868 0.092 0.000 0.905 166 T HN 0.711 nan 8.240 nan 0.000 0.490 167 Q N -0.489 119.356 119.800 0.075 0.000 2.565 167 Q HA 0.484 4.826 4.340 0.002 0.000 0.294 167 Q C -1.199 174.844 176.000 0.071 0.000 1.005 167 Q CA -1.317 54.536 55.803 0.082 0.000 0.771 167 Q CB 1.641 30.434 28.738 0.092 0.000 1.486 167 Q HN 0.055 nan 8.270 nan 0.000 0.422 168 R N 1.199 121.758 120.500 0.099 0.000 2.296 168 R HA 0.291 4.632 4.340 0.002 0.000 0.327 168 R C -0.977 175.387 176.300 0.106 0.000 1.137 168 R CA 0.098 56.243 56.100 0.075 0.000 1.020 168 R CB 0.533 30.931 30.300 0.164 0.000 1.110 168 R HN 0.638 nan 8.270 nan 0.000 0.499 169 T N 4.307 118.853 114.554 -0.012 0.000 2.897 169 T HA 0.302 4.654 4.350 0.002 0.000 0.294 169 T C -0.588 174.032 174.700 -0.133 0.000 1.004 169 T CA 0.315 62.436 62.100 0.035 0.000 1.106 169 T CB 0.491 69.366 68.868 0.011 0.000 0.949 169 T HN 0.267 nan 8.240 nan 0.000 0.520 170 F N 2.852 122.842 119.950 0.067 0.000 2.551 170 F HA 0.440 4.969 4.527 0.003 0.000 0.316 170 F C -1.859 173.961 175.800 0.033 0.000 1.089 170 F CA -2.287 55.741 58.000 0.047 0.000 0.915 170 F CB 1.581 40.607 39.000 0.043 0.000 1.186 170 F HN 0.349 nan 8.300 nan 0.000 0.456 171 P HA 0.163 nan 4.420 nan 0.000 0.276 171 P C 0.562 177.909 177.300 0.078 0.000 1.243 171 P CA -0.143 63.002 63.100 0.076 0.000 0.768 171 P CB 1.282 32.994 31.700 0.020 0.000 0.856 172 G N 2.736 111.584 108.800 0.081 0.000 2.564 172 G HA2 -0.156 3.806 3.960 0.002 0.000 0.216 172 G HA3 -0.156 3.806 3.960 0.002 0.000 0.216 172 G C 1.245 176.165 174.900 0.034 0.000 1.124 172 G CA 0.736 45.887 45.100 0.086 0.000 0.764 172 G HN 0.624 nan 8.290 nan 0.000 0.550 173 A N 0.964 123.782 122.820 -0.004 0.000 1.835 173 A HA 0.032 4.353 4.320 0.002 0.000 0.213 173 A C 2.620 180.159 177.584 -0.076 0.000 1.210 173 A CA 2.292 54.305 52.037 -0.040 0.000 0.605 173 A CB -1.072 17.899 19.000 -0.048 0.000 0.860 173 A HN 0.480 nan 8.150 nan 0.000 0.447 174 T N -1.553 112.933 114.554 -0.115 0.000 3.051 174 T HA 0.067 4.419 4.350 0.002 0.000 0.269 174 T C 1.607 176.110 174.700 -0.330 0.000 1.127 174 T CA 1.284 63.255 62.100 -0.216 0.000 1.107 174 T CB -0.412 68.293 68.868 -0.273 0.000 0.898 174 T HN 0.339 nan 8.240 nan 0.000 0.517 175 I N 0.192 120.642 120.570 -0.201 0.000 2.494 175 I HA 0.122 4.293 4.170 0.002 0.000 0.250 175 I C 2.782 178.918 176.117 0.032 0.000 1.112 175 I CA 0.616 61.835 61.300 -0.135 0.000 1.438 175 I CB 0.013 38.000 38.000 -0.022 0.000 1.111 175 I HN 0.105 nan 8.210 nan 0.000 0.431 176 R N 0.007 120.548 120.500 0.070 0.000 2.308 176 R HA 0.130 4.472 4.340 0.002 0.000 0.202 176 R C 1.291 177.640 176.300 0.082 0.000 0.898 176 R CA 0.282 56.467 56.100 0.142 0.000 1.046 176 R CB 0.243 30.622 30.300 0.131 0.000 1.026 176 R HN 0.290 nan 8.270 nan 0.000 0.512 177 N N -0.878 117.831 118.700 0.015 0.000 2.594 177 N HA 0.050 4.792 4.740 0.002 0.000 0.237 177 N C -0.318 175.253 175.510 0.101 0.000 1.057 177 N CA 0.787 53.857 53.050 0.033 0.000 0.883 177 N CB 1.179 39.609 38.487 -0.095 0.000 1.538 177 N HN -0.141 nan 8.380 nan 0.000 0.451 178 T N 3.333 117.876 114.554 -0.020 0.000 3.317 178 T HA 0.297 4.649 4.350 0.002 0.000 0.361 178 T C -2.906 171.753 174.700 -0.069 0.000 1.499 178 T CA -1.025 61.105 62.100 0.052 0.000 1.529 178 T CB 2.291 71.161 68.868 0.004 0.000 0.997 178 T HN 0.026 nan 8.240 nan 0.000 0.624 179 P HA 0.333 nan 4.420 nan 0.000 0.276 179 P C 0.143 177.463 177.300 0.033 0.000 1.253 179 P CA -0.152 62.845 63.100 -0.172 0.000 0.766 179 P CB 1.583 32.941 31.700 -0.569 0.000 0.845 180 S N 1.579 117.477 115.700 0.330 0.000 2.545 180 S HA 0.068 4.539 4.470 0.002 0.000 0.232 180 S C 0.596 175.142 174.600 -0.090 0.000 1.070 180 S CA 0.285 58.539 58.200 0.089 0.000 0.923 180 S CB 0.224 63.499 63.200 0.124 0.000 0.806 180 S HN 0.505 nan 8.310 nan 0.000 0.506 181 E N 1.154 121.128 120.200 -0.377 0.000 2.212 181 E HA 0.303 4.654 4.350 0.002 0.000 0.270 181 E C -2.221 174.204 176.600 -0.293 0.000 0.956 181 E CA -2.376 53.803 56.400 -0.368 0.000 0.825 181 E CB 0.632 30.040 29.700 -0.486 0.000 1.167 181 E HN -0.119 nan 8.360 nan 0.000 0.400 182 P HA -0.145 nan 4.420 nan 0.000 0.217 182 P C 1.429 178.634 177.300 -0.159 0.000 1.148 182 P CA 0.706 63.727 63.100 -0.131 0.000 0.828 182 P CB 0.166 31.813 31.700 -0.087 0.000 0.783 183 I N -1.010 119.438 120.570 -0.203 0.000 2.335 183 I HA -0.254 3.917 4.170 0.002 0.000 0.251 183 I C 1.991 177.939 176.117 -0.281 0.000 1.129 183 I CA 1.680 62.840 61.300 -0.232 0.000 1.402 183 I CB -0.840 37.031 38.000 -0.215 0.000 1.069 183 I HN 0.091 nan 8.210 nan 0.000 0.424 184 H N -1.529 117.349 119.070 -0.319 0.000 2.421 184 H HA -0.153 4.404 4.556 0.002 0.000 0.298 184 H C 2.288 177.457 175.328 -0.265 0.000 1.087 184 H CA 1.291 57.128 56.048 -0.351 0.000 1.330 184 H CB -0.037 29.573 29.762 -0.253 0.000 1.388 184 H HN 0.418 nan 8.280 nan 0.000 0.526 185 C N 0.164 119.407 119.300 -0.095 0.000 2.505 185 C HA -0.020 4.441 4.460 0.002 0.000 0.279 185 C C 2.680 177.670 174.990 0.001 0.000 1.316 185 C CA 0.098 59.072 59.018 -0.072 0.000 1.720 185 C CB -0.595 27.072 27.740 -0.122 0.000 2.050 185 C HN 0.513 nan 8.230 nan 0.000 0.493 186 I N 0.971 121.483 120.570 -0.097 0.000 2.286 186 I HA -0.171 4.000 4.170 0.002 0.000 0.248 186 I C 2.404 178.395 176.117 -0.211 0.000 1.115 186 I CA 1.429 62.649 61.300 -0.133 0.000 1.392 186 I CB -0.402 37.498 38.000 -0.166 0.000 1.065 186 I HN 0.161 nan 8.210 nan 0.000 0.418 187 V N -0.224 119.511 119.914 -0.298 0.000 2.358 187 V HA -0.280 3.842 4.120 0.002 0.000 0.246 187 V C 2.103 177.857 176.094 -0.566 0.000 1.047 187 V CA 1.819 63.824 62.300 -0.491 0.000 1.035 187 V CB -0.712 30.733 31.823 -0.629 0.000 0.658 187 V HN 0.620 nan 8.190 nan 0.000 0.452 188 W N 1.241 122.240 121.300 -0.502 0.000 2.318 188 W HA -0.278 4.383 4.660 0.002 0.000 0.313 188 W C 2.454 178.869 176.519 -0.173 0.000 1.221 188 W CA 2.472 59.607 57.345 -0.350 0.000 1.266 188 W CB -0.360 28.970 29.460 -0.218 0.000 1.150 188 W HN 0.198 nan 8.180 nan 0.000 0.496 189 A N 0.588 123.492 122.820 0.140 0.000 1.883 189 A HA -0.256 4.065 4.320 0.002 0.000 0.217 189 A C 1.960 179.555 177.584 0.018 0.000 1.186 189 A CA 2.247 54.335 52.037 0.084 0.000 0.624 189 A CB -0.828 18.228 19.000 0.094 0.000 0.822 189 A HN 0.421 nan 8.150 nan 0.000 0.444 190 K N -1.185 119.127 120.400 -0.146 0.000 2.063 190 K HA -0.160 4.162 4.320 0.002 0.000 0.208 190 K C 1.941 178.646 176.600 0.174 0.000 1.048 190 K CA 1.792 58.008 56.287 -0.119 0.000 0.928 190 K CB -0.448 31.867 32.500 -0.307 0.000 0.713 190 K HN 0.743 nan 8.250 nan 0.000 0.442 191 Y N 0.661 120.914 120.300 -0.079 0.000 2.114 191 Y HA -0.250 4.302 4.550 0.002 0.000 0.284 191 Y C 2.466 178.320 175.900 -0.077 0.000 1.143 191 Y CA 0.091 58.139 58.100 -0.086 0.000 1.135 191 Y CB -0.243 38.112 38.460 -0.175 0.000 0.980 191 Y HN 0.035 nan 8.280 nan 0.000 0.499 192 L N 0.041 121.247 121.223 -0.028 0.000 2.129 192 L HA -0.279 4.062 4.340 0.002 0.000 0.212 192 L C 2.066 179.077 176.870 0.234 0.000 1.087 192 L CA 1.607 56.421 54.840 -0.044 0.000 0.757 192 L CB -1.010 40.894 42.059 -0.258 0.000 0.896 192 L HN 0.208 nan 8.230 nan 0.000 0.434 193 F N 0.095 120.216 119.950 0.285 0.000 2.163 193 F HA -0.124 4.404 4.527 0.002 0.000 0.297 193 F C 2.196 178.125 175.800 0.215 0.000 1.094 193 F CA 1.502 59.691 58.000 0.315 0.000 1.290 193 F CB -0.257 38.988 39.000 0.408 0.000 1.017 193 F HN 0.205 nan 8.300 nan 0.000 0.483 194 N N -0.023 118.856 118.700 0.298 0.000 2.515 194 N HA -0.079 4.663 4.740 0.002 0.000 0.185 194 N C 1.232 176.749 175.510 0.011 0.000 1.109 194 N CA 0.498 53.646 53.050 0.163 0.000 0.903 194 N CB -0.104 38.505 38.487 0.203 0.000 0.969 194 N HN 0.472 nan 8.380 nan 0.000 0.450 195 Q N -0.137 119.646 119.800 -0.027 0.000 2.384 195 Q HA 0.249 4.591 4.340 0.002 0.000 0.207 195 Q C 1.685 177.598 176.000 -0.145 0.000 0.904 195 Q CA 0.123 55.882 55.803 -0.072 0.000 0.933 195 Q CB 0.915 29.616 28.738 -0.062 0.000 1.077 195 Q HN 0.399 nan 8.270 nan 0.000 0.522 196 L N -2.177 118.862 121.223 -0.306 0.000 2.526 196 L HA 0.188 4.529 4.340 0.002 0.000 0.210 196 L C 0.929 177.248 176.870 -0.918 0.000 1.048 196 L CA 0.452 54.928 54.840 -0.607 0.000 0.852 196 L CB 0.212 41.675 42.059 -0.993 0.000 1.128 196 L HN 0.032 nan 8.230 nan 0.000 0.482 197 F N -0.595 119.085 119.950 -0.450 0.000 2.767 197 F HA 0.407 4.935 4.527 0.002 0.000 0.323 197 F C 1.265 176.872 175.800 -0.323 0.000 1.091 197 F CA -0.262 57.450 58.000 -0.480 0.000 1.192 197 F CB 0.191 38.744 39.000 -0.745 0.000 1.056 197 F HN -0.081 nan 8.300 nan 0.000 0.571 198 G N -0.074 108.663 108.800 -0.104 0.000 2.990 198 G HA2 0.310 4.271 3.960 0.002 0.000 0.208 198 G HA3 0.310 4.271 3.960 0.002 0.000 0.208 198 G C -1.083 173.820 174.900 0.006 0.000 1.334 198 G CA -0.535 44.573 45.100 0.013 0.000 1.024 198 G HN 0.064 nan 8.290 nan 0.000 0.574 199 E N 0.420 120.643 120.200 0.038 0.000 2.257 199 E HA 0.095 4.447 4.350 0.002 0.000 0.278 199 E C -0.177 176.423 176.600 0.001 0.000 1.049 199 E CA -0.103 56.308 56.400 0.019 0.000 0.876 199 E CB 0.463 30.182 29.700 0.031 0.000 1.035 199 E HN 0.365 nan 8.360 nan 0.000 0.419 200 E N 4.420 124.611 120.200 -0.016 0.000 2.341 200 E HA -0.087 4.264 4.350 0.002 0.000 0.256 200 E C -0.873 175.704 176.600 -0.038 0.000 1.125 200 E CA 0.042 56.423 56.400 -0.031 0.000 0.939 200 E CB 0.407 30.089 29.700 -0.030 0.000 0.991 200 E HN 0.410 nan 8.360 nan 0.000 0.458 201 D N 3.927 124.290 120.400 -0.062 0.000 2.412 201 D HA 0.167 4.809 4.640 0.002 0.000 0.224 201 D C 0.699 176.933 176.300 -0.111 0.000 1.093 201 D CA -0.100 53.848 54.000 -0.087 0.000 0.850 201 D CB 1.392 42.117 40.800 -0.124 0.000 1.046 201 D HN 0.547 nan 8.370 nan 0.000 0.507 202 A N 4.168 126.942 122.820 -0.076 0.000 1.927 202 A HA -0.260 4.061 4.320 0.002 0.000 0.220 202 A C 1.591 179.119 177.584 -0.093 0.000 1.185 202 A CA 1.827 53.824 52.037 -0.067 0.000 0.639 202 A CB -0.198 18.778 19.000 -0.040 0.000 0.820 202 A HN 0.565 nan 8.150 nan 0.000 0.451 203 D N -0.367 119.963 120.400 -0.117 0.000 2.144 203 D HA -0.068 4.574 4.640 0.002 0.000 0.200 203 D C 1.120 177.255 176.300 -0.276 0.000 0.978 203 D CA 1.001 54.917 54.000 -0.140 0.000 0.833 203 D CB -0.182 40.549 40.800 -0.116 0.000 0.961 203 D HN 0.587 nan 8.370 nan 0.000 0.470 204 Q N 0.906 120.440 119.800 -0.443 0.000 3.122 204 Q HA 0.074 4.415 4.340 0.002 0.000 0.360 204 Q C 0.289 176.032 176.000 -0.427 0.000 1.300 204 Q CA -0.162 55.084 55.803 -0.929 0.000 0.982 204 Q CB 0.553 28.607 28.738 -1.139 0.000 1.534 204 Q HN 0.207 nan 8.270 nan 0.000 0.474 205 E N 0.435 120.519 120.200 -0.193 0.000 4.599 205 E HA 0.073 4.425 4.350 0.002 0.000 0.511 205 E C 0.610 177.201 176.600 -0.014 0.000 1.366 205 E CA 0.147 56.504 56.400 -0.071 0.000 3.281 205 E CB 0.613 30.295 29.700 -0.029 0.000 1.717 205 E HN 0.195 nan 8.360 nan 0.000 0.617 206 V N -1.412 118.500 119.914 -0.004 0.000 3.079 206 V HA 0.024 4.145 4.120 0.002 0.000 0.231 206 V C 0.030 176.197 176.094 0.122 0.000 1.692 206 V CA 0.546 62.827 62.300 -0.031 0.000 1.037 206 V CB 0.040 31.713 31.823 -0.250 0.000 1.015 206 V HN 0.397 nan 8.190 nan 0.000 0.431 207 S N 4.054 119.790 115.700 0.060 0.000 2.584 207 S HA 0.351 4.822 4.470 0.002 0.000 0.270 207 S C -2.540 172.114 174.600 0.089 0.000 1.346 207 S CA -0.195 58.046 58.200 0.068 0.000 1.018 207 S CB 0.854 64.064 63.200 0.016 0.000 0.899 207 S HN 0.595 nan 8.310 nan 0.000 0.542 208 P HA 0.072 nan 4.420 nan 0.000 0.268 208 P C -0.877 176.427 177.300 0.006 0.000 1.204 208 P CA -0.149 62.982 63.100 0.051 0.000 0.768 208 P CB 0.386 32.103 31.700 0.028 0.000 0.842 209 D N 2.148 122.531 120.400 -0.028 0.000 2.264 209 D HA 0.083 4.724 4.640 0.002 0.000 0.250 209 D C 1.481 177.718 176.300 -0.105 0.000 1.113 209 D CA -0.489 53.487 54.000 -0.040 0.000 0.871 209 D CB 0.976 41.763 40.800 -0.022 0.000 1.167 209 D HN 0.313 nan 8.370 nan 0.000 0.447 210 R N 2.982 123.433 120.500 -0.083 0.000 2.090 210 R HA 0.215 4.556 4.340 0.002 0.000 0.219 210 R C 0.981 177.309 176.300 0.047 0.000 1.100 210 R CA 0.412 56.443 56.100 -0.115 0.000 0.991 210 R CB -0.146 30.125 30.300 -0.049 0.000 0.893 210 R HN 0.233 nan 8.270 nan 0.000 0.443 211 A N 1.949 124.800 122.820 0.052 0.000 3.033 211 A HA 0.089 4.410 4.320 0.002 0.000 0.250 211 A C -0.973 176.624 177.584 0.022 0.000 1.633 211 A CA -0.251 51.822 52.037 0.059 0.000 1.290 211 A CB -0.763 18.268 19.000 0.051 0.000 1.048 211 A HN 0.441 nan 8.150 nan 0.000 0.648 212 D N -0.071 120.333 120.400 0.007 0.000 2.168 212 D HA 0.472 5.113 4.640 0.002 0.000 0.246 212 D C -1.666 174.620 176.300 -0.023 0.000 1.050 212 D CA -1.821 52.163 54.000 -0.027 0.000 0.857 212 D CB 1.727 42.484 40.800 -0.073 0.000 1.169 212 D HN 0.016 nan 8.370 nan 0.000 0.453 213 P HA -0.135 nan 4.420 nan 0.000 0.211 213 P C 0.844 178.118 177.300 -0.043 0.000 1.179 213 P CA 1.064 64.146 63.100 -0.030 0.000 0.910 213 P CB 0.228 31.907 31.700 -0.034 0.000 0.785 214 E N -0.285 119.873 120.200 -0.070 0.000 2.068 214 E HA -0.150 4.201 4.350 0.002 0.000 0.207 214 E C 0.927 177.470 176.600 -0.095 0.000 1.032 214 E CA 1.605 57.949 56.400 -0.094 0.000 0.839 214 E CB -0.889 28.725 29.700 -0.144 0.000 0.758 214 E HN 0.158 nan 8.360 nan 0.000 0.457 215 A N -0.223 122.533 122.820 -0.107 0.000 2.540 215 A HA 0.643 4.964 4.320 0.002 0.000 0.340 215 A C -0.240 177.359 177.584 0.025 0.000 1.424 215 A CA 0.071 52.066 52.037 -0.069 0.000 0.940 215 A CB 0.464 19.377 19.000 -0.145 0.000 1.149 215 A HN 0.191 nan 8.150 nan 0.000 0.505 216 A N 3.604 126.445 122.820 0.035 0.000 2.899 216 A HA 0.235 4.557 4.320 0.002 0.000 0.287 216 A C 0.415 178.074 177.584 0.125 0.000 1.715 216 A CA -0.400 51.674 52.037 0.062 0.000 1.393 216 A CB -0.581 18.430 19.000 0.019 0.000 1.070 216 A HN 0.916 nan 8.150 nan 0.000 0.587 217 W N 2.959 124.230 121.300 -0.047 0.000 2.186 217 W HA 0.021 4.682 4.660 0.002 0.000 0.355 217 W C 0.748 177.262 176.519 -0.009 0.000 1.293 217 W CA 0.348 57.674 57.345 -0.032 0.000 1.316 217 W CB 0.630 30.076 29.460 -0.022 0.000 1.212 217 W HN 0.846 nan 8.180 nan 0.000 0.610 241 K N 0.910 121.294 120.400 -0.026 0.000 2.360 241 K HA -0.134 4.187 4.320 0.002 0.000 0.201 241 K C 1.515 178.076 176.600 -0.066 0.000 1.046 241 K CA 1.466 57.725 56.287 -0.046 0.000 0.945 241 K CB 0.257 32.741 32.500 -0.027 0.000 0.750 241 K HN 0.470 nan 8.250 nan 0.000 0.464 242 E N -0.239 119.948 120.200 -0.022 0.000 2.001 242 E HA -0.217 4.135 4.350 0.002 0.000 0.195 242 E C 1.468 178.040 176.600 -0.047 0.000 1.002 242 E CA 1.461 57.845 56.400 -0.027 0.000 0.819 242 E CB -0.623 29.085 29.700 0.013 0.000 0.769 242 E HN 0.349 nan 8.360 nan 0.000 0.454 243 W N 1.409 122.626 121.300 -0.137 0.000 2.341 243 W HA -0.204 4.458 4.660 0.002 0.000 0.283 243 W C 2.314 178.696 176.519 -0.228 0.000 1.215 243 W CA 2.113 59.373 57.345 -0.142 0.000 1.211 243 W CB -0.206 29.193 29.460 -0.102 0.000 1.131 243 W HN 0.167 nan 8.180 nan 0.000 0.552 244 A N 0.120 122.889 122.820 -0.084 0.000 1.835 244 A HA -0.231 4.090 4.320 0.002 0.000 0.215 244 A C 1.880 178.922 177.584 -0.903 0.000 1.199 244 A CA 2.138 53.867 52.037 -0.514 0.000 0.615 244 A CB -0.959 17.642 19.000 -0.665 0.000 0.838 244 A HN 0.136 nan 8.150 nan 0.000 0.444 245 K N 0.670 120.639 120.400 -0.718 0.000 2.211 245 K HA -0.074 4.248 4.320 0.002 0.000 0.203 245 K C 2.147 178.569 176.600 -0.297 0.000 1.050 245 K CA 1.625 57.651 56.287 -0.436 0.000 0.945 245 K CB -0.418 31.996 32.500 -0.144 0.000 0.732 245 K HN 0.564 nan 8.250 nan 0.000 0.451 246 S N -1.142 114.362 115.700 -0.327 0.000 2.474 246 S HA -0.092 4.380 4.470 0.002 0.000 0.235 246 S C 1.429 175.801 174.600 -0.381 0.000 0.997 246 S CA 1.290 59.299 58.200 -0.319 0.000 0.949 246 S CB -0.575 62.412 63.200 -0.355 0.000 0.766 246 S HN 0.397 nan 8.310 nan 0.000 0.517 247 T N -3.311 110.969 114.554 -0.456 0.000 3.174 247 T HA 0.555 4.907 4.350 0.002 0.000 0.269 247 T C 1.304 175.869 174.700 -0.226 0.000 1.017 247 T CA 0.255 62.107 62.100 -0.415 0.000 0.899 247 T CB -0.073 68.423 68.868 -0.620 0.000 1.077 247 T HN 1.055 nan 8.240 nan 0.000 0.552 248 G N 1.389 110.079 108.800 -0.183 0.000 2.203 248 G HA2 -0.339 3.623 3.960 0.002 0.000 0.263 248 G HA3 -0.339 3.623 3.960 0.002 0.000 0.263 248 G C 0.193 175.141 174.900 0.080 0.000 1.012 248 G CA 0.015 45.091 45.100 -0.041 0.000 0.749 248 G HN 0.693 nan 8.290 nan 0.000 0.512 249 Y N -1.627 118.644 120.300 -0.048 0.000 3.001 249 Y HA -0.156 4.396 4.550 0.002 0.000 0.187 249 Y C 0.659 176.565 175.900 0.010 0.000 1.462 249 Y CA 1.087 59.175 58.100 -0.019 0.000 0.936 249 Y CB -1.409 37.024 38.460 -0.046 0.000 1.337 249 Y HN 0.563 nan 8.280 nan 0.000 0.428 250 D N 1.024 121.496 120.400 0.121 0.000 2.392 250 D HA 0.324 4.965 4.640 0.002 0.000 0.228 250 D C -1.459 174.921 176.300 0.134 0.000 1.074 250 D CA -2.204 51.851 54.000 0.092 0.000 0.838 250 D CB 1.298 42.119 40.800 0.035 0.000 1.067 250 D HN -0.059 nan 8.370 nan 0.000 0.511 251 P HA -0.258 nan 4.420 nan 0.000 0.217 251 P C 1.337 178.743 177.300 0.177 0.000 1.162 251 P CA 0.887 64.077 63.100 0.150 0.000 0.901 251 P CB 0.222 31.945 31.700 0.038 0.000 0.793 252 V N 0.017 119.836 119.914 -0.159 0.000 2.261 252 V HA -0.263 3.859 4.120 0.002 0.000 0.246 252 V C 2.357 178.495 176.094 0.073 0.000 1.047 252 V CA 1.797 63.878 62.300 -0.365 0.000 1.015 252 V CB -1.113 30.314 31.823 -0.659 0.000 0.642 252 V HN 0.093 nan 8.190 nan 0.000 0.446 253 K N -0.131 120.352 120.400 0.138 0.000 2.044 253 K HA -0.171 4.150 4.320 0.002 0.000 0.210 253 K C 2.185 179.095 176.600 0.517 0.000 1.049 253 K CA 1.588 58.078 56.287 0.339 0.000 0.927 253 K CB -0.682 31.974 32.500 0.259 0.000 0.713 253 K HN 0.384 nan 8.250 nan 0.000 0.443 254 L N -0.214 121.304 121.223 0.492 0.000 1.994 254 L HA -0.195 4.146 4.340 0.002 0.000 0.208 254 L C 2.470 179.557 176.870 0.363 0.000 1.071 254 L CA 1.135 56.233 54.840 0.430 0.000 0.745 254 L CB -0.413 41.952 42.059 0.510 0.000 0.892 254 L HN 0.051 nan 8.230 nan 0.000 0.431 255 F N 1.099 121.326 119.950 0.462 0.000 2.085 255 F HA -0.372 4.157 4.527 0.003 0.000 0.299 255 F C 2.583 178.586 175.800 0.338 0.000 1.096 255 F CA 2.431 60.734 58.000 0.505 0.000 1.227 255 F CB -0.506 38.815 39.000 0.535 0.000 0.983 255 F HN 0.181 nan 8.300 nan 0.000 0.482 256 T N -1.878 112.887 114.554 0.352 0.000 3.035 256 T HA -0.131 4.221 4.350 0.002 0.000 0.268 256 T C 1.938 176.591 174.700 -0.077 0.000 1.109 256 T CA 1.070 63.276 62.100 0.176 0.000 1.119 256 T CB -0.232 68.790 68.868 0.257 0.000 0.900 256 T HN 0.229 nan 8.240 nan 0.000 0.503 257 K N 0.897 121.144 120.400 -0.255 0.000 2.284 257 K HA 0.246 4.568 4.320 0.002 0.000 0.198 257 K C 1.836 178.166 176.600 -0.449 0.000 1.048 257 K CA 0.319 56.276 56.287 -0.551 0.000 0.987 257 K CB -0.039 31.638 32.500 -1.371 0.000 0.800 257 K HN 0.398 nan 8.250 nan 0.000 0.486 258 L N -0.541 120.425 121.223 -0.428 0.000 2.408 258 L HA 0.129 4.470 4.340 0.002 0.000 0.215 258 L C 0.716 177.041 176.870 -0.908 0.000 1.081 258 L CA 0.414 54.897 54.840 -0.595 0.000 0.840 258 L CB 0.168 41.830 42.059 -0.661 0.000 1.002 258 L HN -0.033 nan 8.230 nan 0.000 0.468 259 F N -0.943 118.767 119.950 -0.401 0.000 2.764 259 F HA 0.264 4.793 4.527 0.003 0.000 0.310 259 F C 1.284 176.874 175.800 -0.349 0.000 1.124 259 F CA -0.158 57.555 58.000 -0.478 0.000 1.252 259 F CB 0.349 38.843 39.000 -0.843 0.000 1.010 259 F HN -0.159 nan 8.300 nan 0.000 0.518 260 K N -0.265 120.047 120.400 -0.146 0.000 3.056 260 K HA 0.040 4.361 4.320 0.002 0.000 0.231 260 K C 0.815 177.371 176.600 -0.073 0.000 2.020 260 K CA 0.273 56.519 56.287 -0.069 0.000 1.343 260 K CB -0.127 32.379 32.500 0.010 0.000 2.325 260 K HN -0.147 nan 8.250 nan 0.000 0.513 261 D N 1.853 122.198 120.400 -0.093 0.000 2.084 261 D HA -0.150 4.491 4.640 0.002 0.000 0.194 261 D C 1.357 177.618 176.300 -0.065 0.000 0.990 261 D CA 1.474 55.424 54.000 -0.083 0.000 0.826 261 D CB -0.261 40.452 40.800 -0.146 0.000 0.971 261 D HN 0.258 nan 8.370 nan 0.000 0.453 262 D N -0.169 120.161 120.400 -0.117 0.000 2.117 262 D HA -0.093 4.549 4.640 0.002 0.000 0.197 262 D C 2.124 178.424 176.300 -0.001 0.000 0.987 262 D CA 0.404 54.378 54.000 -0.043 0.000 0.829 262 D CB -0.188 40.558 40.800 -0.089 0.000 0.961 262 D HN 0.135 nan 8.370 nan 0.000 0.460 263 I N 0.582 121.109 120.570 -0.071 0.000 2.286 263 I HA -0.165 4.006 4.170 0.002 0.000 0.248 263 I C 2.426 178.495 176.117 -0.082 0.000 1.115 263 I CA 0.838 62.076 61.300 -0.104 0.000 1.392 263 I CB -0.332 37.553 38.000 -0.193 0.000 1.065 263 I HN -0.082 nan 8.210 nan 0.000 0.418 264 R N -0.404 120.071 120.500 -0.042 0.000 2.073 264 R HA -0.251 4.091 4.340 0.002 0.000 0.234 264 R C 2.487 178.825 176.300 0.063 0.000 1.134 264 R CA 1.585 57.681 56.100 -0.006 0.000 0.952 264 R CB -0.518 29.791 30.300 0.015 0.000 0.850 264 R HN 0.356 nan 8.270 nan 0.000 0.433 265 Y N 0.647 120.917 120.300 -0.051 0.000 2.421 265 Y HA -0.124 4.428 4.550 0.002 0.000 0.292 265 Y C 1.668 177.533 175.900 -0.058 0.000 1.136 265 Y CA 0.846 58.911 58.100 -0.058 0.000 1.255 265 Y CB -0.114 38.289 38.460 -0.095 0.000 0.991 265 Y HN 0.139 nan 8.280 nan 0.000 0.552 266 L N -0.221 120.967 121.223 -0.057 0.000 2.056 266 L HA -0.134 4.207 4.340 0.002 0.000 0.207 266 L C 2.054 179.055 176.870 0.218 0.000 1.078 266 L CA 1.628 56.478 54.840 0.017 0.000 0.749 266 L CB -0.658 41.490 42.059 0.148 0.000 0.901 266 L HN 0.268 nan 8.230 nan 0.000 0.433 267 L N -1.246 120.015 121.223 0.063 0.000 2.275 267 L HA -0.161 4.180 4.340 0.002 0.000 0.215 267 L C 2.133 179.097 176.870 0.157 0.000 1.119 267 L CA 1.175 56.051 54.840 0.060 0.000 0.790 267 L CB -0.858 41.134 42.059 -0.111 0.000 0.919 267 L HN 0.271 nan 8.230 nan 0.000 0.443 268 T N -0.469 114.119 114.554 0.057 0.000 2.849 268 T HA -0.160 4.191 4.350 0.002 0.000 0.270 268 T C 1.131 175.947 174.700 0.195 0.000 1.066 268 T CA 1.026 63.191 62.100 0.108 0.000 1.130 268 T CB -0.228 68.673 68.868 0.055 0.000 0.864 268 T HN 0.253 nan 8.240 nan 0.000 0.481 269 M N 2.946 122.590 119.600 0.073 0.000 3.561 269 M HA 0.123 4.604 4.480 0.002 0.000 0.230 269 M C 0.556 176.930 176.300 0.123 0.000 1.387 269 M CA -0.260 55.096 55.300 0.093 0.000 1.570 269 M CB 0.176 32.666 32.600 -0.184 0.000 1.057 269 M HN 0.201 nan 8.290 nan 0.000 0.607 270 D N 0.431 120.951 120.400 0.199 0.000 2.389 270 D HA -0.177 4.465 4.640 0.002 0.000 0.221 270 D C 0.970 177.328 176.300 0.097 0.000 0.974 270 D CA 1.024 55.142 54.000 0.196 0.000 0.923 270 D CB -0.068 40.820 40.800 0.146 0.000 0.892 270 D HN 0.394 nan 8.370 nan 0.000 0.518 271 K N 1.157 121.571 120.400 0.023 0.000 1.984 271 K HA 0.031 4.353 4.320 0.002 0.000 0.209 271 K C 2.260 178.782 176.600 -0.129 0.000 1.046 271 K CA 0.316 56.585 56.287 -0.030 0.000 0.934 271 K CB -0.644 31.844 32.500 -0.020 0.000 0.717 271 K HN 0.086 nan 8.250 nan 0.000 0.438 272 L N -0.374 120.653 121.223 -0.327 0.000 2.456 272 L HA -0.015 4.326 4.340 0.002 0.000 0.224 272 L C -0.055 176.406 176.870 -0.680 0.000 1.148 272 L CA 0.562 55.041 54.840 -0.600 0.000 0.825 272 L CB 0.087 41.592 42.059 -0.923 0.000 0.937 272 L HN 0.282 nan 8.230 nan 0.000 0.450 273 W N -1.067 120.234 121.300 0.003 0.000 2.406 273 W HA 0.321 4.983 4.660 0.003 0.000 0.308 273 W C 0.979 177.498 176.519 -0.000 0.000 0.965 273 W CA -1.063 56.280 57.345 -0.003 0.000 1.589 273 W CB 0.804 30.252 29.460 -0.019 0.000 1.417 273 W HN -0.188 nan 8.180 nan 0.000 0.415 274 R N 1.371 121.986 120.500 0.192 0.000 2.196 274 R HA 0.206 4.548 4.340 0.002 0.000 0.186 274 R C 1.760 178.122 176.300 0.103 0.000 1.163 274 R CA 0.902 57.070 56.100 0.113 0.000 1.146 274 R CB 0.182 30.515 30.300 0.056 0.000 1.113 274 R HN 0.092 nan 8.270 nan 0.000 0.513 275 K N 0.039 120.498 120.400 0.098 0.000 2.399 275 K HA 0.218 4.539 4.320 0.002 0.000 0.196 275 K C -0.445 176.214 176.600 0.097 0.000 1.103 275 K CA -0.092 56.241 56.287 0.077 0.000 0.986 275 K CB 0.457 32.989 32.500 0.053 0.000 0.952 275 K HN 0.085 nan 8.250 nan 0.000 0.541 276 R N 1.245 121.836 120.500 0.152 0.000 2.389 276 R HA 0.164 4.505 4.340 0.002 0.000 0.295 276 R C -0.474 175.937 176.300 0.184 0.000 1.075 276 R CA -0.705 55.508 56.100 0.188 0.000 1.005 276 R CB 0.459 30.917 30.300 0.262 0.000 0.987 276 R HN -0.289 nan 8.270 nan 0.000 0.452 277 K N 4.761 125.217 120.400 0.093 0.000 2.504 277 K HA 0.003 4.324 4.320 0.002 0.000 0.278 277 K C -2.007 174.511 176.600 -0.136 0.000 1.025 277 K CA -0.801 55.479 56.287 -0.012 0.000 1.093 277 K CB 0.316 32.803 32.500 -0.021 0.000 0.873 277 K HN 0.537 nan 8.250 nan 0.000 0.483 278 P HA 0.220 nan 4.420 nan 0.000 0.278 278 P C -2.572 174.305 177.300 -0.705 0.000 1.238 278 P CA -1.473 61.229 63.100 -0.663 0.000 0.794 278 P CB 0.656 32.066 31.700 -0.483 0.000 0.955 279 P HA 0.075 nan 4.420 nan 0.000 0.273 279 P C -0.678 176.245 177.300 -0.628 0.000 1.250 279 P CA -0.108 62.392 63.100 -1.000 0.000 0.793 279 P CB 0.540 31.417 31.700 -1.371 0.000 1.011 280 V N 1.821 121.423 119.914 -0.520 0.000 2.305 280 V HA 0.233 4.354 4.120 0.002 0.000 0.275 280 V C -2.217 173.726 176.094 -0.251 0.000 1.020 280 V CA -1.877 60.224 62.300 -0.331 0.000 0.811 280 V CB 0.797 32.451 31.823 -0.281 0.000 1.031 280 V HN 0.504 nan 8.190 nan 0.000 0.439 281 P HA 0.111 nan 4.420 nan 0.000 0.266 281 P C -0.277 176.994 177.300 -0.050 0.000 1.186 281 P CA 0.431 63.457 63.100 -0.124 0.000 0.767 281 P CB 0.722 32.365 31.700 -0.096 0.000 0.820 282 L N 2.003 123.226 121.223 0.000 0.000 2.347 282 L HA 0.604 4.946 4.340 0.002 0.000 0.268 282 L C 0.014 177.003 176.870 0.198 0.000 1.019 282 L CA -0.426 54.475 54.840 0.102 0.000 0.806 282 L CB 1.441 43.578 42.059 0.130 0.000 1.339 282 L HN 0.316 nan 8.230 nan 0.000 0.463 283 D N -1.367 119.233 120.400 0.333 0.000 2.764 283 D HA 0.080 4.721 4.640 0.002 0.000 0.227 283 D C 0.220 176.766 176.300 0.411 0.000 1.347 283 D CA -0.539 53.683 54.000 0.370 0.000 0.953 283 D CB 1.018 41.939 40.800 0.201 0.000 1.476 283 D HN 0.524 nan 8.370 nan 0.000 0.585 284 W N 4.737 126.225 121.300 0.313 0.000 2.313 284 W HA -0.296 4.366 4.660 0.002 0.000 0.293 284 W C 1.048 177.544 176.519 -0.040 0.000 1.216 284 W CA 2.036 59.347 57.345 -0.058 0.000 1.223 284 W CB -0.157 29.289 29.460 -0.024 0.000 1.138 284 W HN 0.552 nan 8.180 nan 0.000 0.535 285 A N 0.825 123.738 122.820 0.154 0.000 1.841 285 A HA -0.234 4.087 4.320 0.002 0.000 0.214 285 A C 1.863 179.411 177.584 -0.059 0.000 1.195 285 A CA 1.882 53.944 52.037 0.042 0.000 0.611 285 A CB -1.060 18.014 19.000 0.123 0.000 0.835 285 A HN 0.453 nan 8.150 nan 0.000 0.443 286 E N 0.016 120.215 120.200 -0.002 0.000 2.070 286 E HA -0.172 4.180 4.350 0.002 0.000 0.197 286 E C 1.945 178.495 176.600 -0.083 0.000 1.004 286 E CA 1.518 57.904 56.400 -0.022 0.000 0.805 286 E CB -0.585 29.127 29.700 0.021 0.000 0.744 286 E HN 0.353 nan 8.360 nan 0.000 0.451 287 V N 1.679 121.526 119.914 -0.111 0.000 2.324 287 V HA -0.236 3.885 4.120 0.002 0.000 0.250 287 V C 1.435 177.356 176.094 -0.289 0.000 1.060 287 V CA 1.535 63.721 62.300 -0.190 0.000 1.042 287 V CB -0.471 31.200 31.823 -0.254 0.000 0.650 287 V HN 0.290 nan 8.190 nan 0.000 0.450 288 Q N 0.244 119.811 119.800 -0.389 0.000 3.184 288 Q HA 0.263 4.605 4.340 0.002 0.000 0.288 288 Q C 0.423 176.301 176.000 -0.205 0.000 1.412 288 Q CA 0.211 55.792 55.803 -0.369 0.000 0.991 288 Q CB 0.628 29.070 28.738 -0.493 0.000 1.688 288 Q HN 0.571 nan 8.270 nan 0.000 0.554 289 S N 0.067 115.673 115.700 -0.157 0.000 2.927 289 S HA 0.102 4.574 4.470 0.002 0.000 0.246 289 S C 0.007 174.556 174.600 -0.085 0.000 0.907 289 S CA -0.250 57.890 58.200 -0.100 0.000 1.326 289 S CB 0.679 63.834 63.200 -0.074 0.000 1.216 289 S HN 0.276 nan 8.310 nan 0.000 0.652 306 G N 3.509 112.279 108.800 -0.050 0.000 3.048 306 G HA2 0.371 4.332 3.960 0.002 0.000 0.151 306 G HA3 0.371 4.332 3.960 0.002 0.000 0.151 306 G C -0.094 174.742 174.900 -0.106 0.000 1.803 306 G CA -0.508 44.543 45.100 -0.082 0.000 1.047 306 G HN 0.490 nan 8.290 nan 0.000 0.513 307 L N 0.122 121.242 121.223 -0.171 0.000 2.375 307 L HA 0.310 4.651 4.340 0.002 0.000 0.268 307 L C 1.885 178.690 176.870 -0.109 0.000 1.058 307 L CA -0.638 54.094 54.840 -0.180 0.000 0.803 307 L CB 1.782 43.625 42.059 -0.359 0.000 1.212 307 L HN 0.656 nan 8.230 nan 0.000 0.451 308 K N 0.798 121.161 120.400 -0.062 0.000 2.077 308 K HA -0.228 4.093 4.320 0.002 0.000 0.213 308 K C 0.713 177.320 176.600 0.011 0.000 1.051 308 K CA 2.274 58.552 56.287 -0.016 0.000 0.929 308 K CB 0.069 32.572 32.500 0.005 0.000 0.715 308 K HN 0.658 nan 8.250 nan 0.000 0.451 309 D N 0.244 120.659 120.400 0.025 0.000 2.349 309 D HA -0.038 4.604 4.640 0.002 0.000 0.224 309 D C 1.344 177.710 176.300 0.111 0.000 1.029 309 D CA 0.521 54.586 54.000 0.108 0.000 0.879 309 D CB 0.371 41.299 40.800 0.213 0.000 0.906 309 D HN 0.430 nan 8.370 nan 0.000 0.528 310 Q N -0.240 119.553 119.800 -0.011 0.000 2.376 310 Q HA 0.045 4.387 4.340 0.002 0.000 0.206 310 Q C 0.340 176.361 176.000 0.036 0.000 0.921 310 Q CA 0.313 56.110 55.803 -0.010 0.000 0.911 310 Q CB 0.554 29.201 28.738 -0.151 0.000 1.032 310 Q HN 0.210 nan 8.270 nan 0.000 0.510 311 Q N 1.158 120.975 119.800 0.028 0.000 2.288 311 Q HA 0.220 4.561 4.340 0.002 0.000 0.254 311 Q C -0.310 175.732 176.000 0.070 0.000 0.932 311 Q CA -0.038 55.785 55.803 0.033 0.000 0.902 311 Q CB 1.653 30.395 28.738 0.006 0.000 1.203 311 Q HN -0.015 nan 8.270 nan 0.000 0.415 312 V N 3.373 123.332 119.914 0.076 0.000 2.834 312 V HA 0.340 4.462 4.120 0.002 0.000 0.301 312 V C 0.704 176.819 176.094 0.036 0.000 1.066 312 V CA -0.409 61.969 62.300 0.130 0.000 1.052 312 V CB 0.781 32.681 31.823 0.129 0.000 1.021 312 V HN 0.574 nan 8.190 nan 0.000 0.480 313 L N 1.755 122.950 121.223 -0.046 0.000 2.335 313 L HA 0.559 4.900 4.340 0.002 0.000 0.268 313 L C -0.229 176.424 176.870 -0.363 0.000 1.016 313 L CA -0.965 53.637 54.840 -0.397 0.000 0.805 313 L CB 1.619 43.147 42.059 -0.884 0.000 1.311 313 L HN 0.845 nan 8.230 nan 0.000 0.456 314 D N -1.225 118.961 120.400 -0.358 0.000 2.312 314 D HA 0.262 4.904 4.640 0.002 0.000 0.248 314 D C 0.899 177.038 176.300 -0.268 0.000 1.086 314 D CA -0.750 53.105 54.000 -0.242 0.000 0.948 314 D CB 1.320 42.007 40.800 -0.188 0.000 1.162 314 D HN 0.169 nan 8.370 nan 0.000 0.446 315 V N 1.212 120.990 119.914 -0.228 0.000 2.226 315 V HA -0.400 3.722 4.120 0.002 0.000 0.254 315 V C 2.510 178.505 176.094 -0.165 0.000 1.065 315 V CA 2.570 64.736 62.300 -0.223 0.000 1.039 315 V CB -0.976 30.622 31.823 -0.375 0.000 0.653 315 V HN 0.804 nan 8.190 nan 0.000 0.450 316 K N -0.080 120.195 120.400 -0.208 0.000 2.044 316 K HA -0.235 4.087 4.320 0.002 0.000 0.210 316 K C 2.347 178.825 176.600 -0.204 0.000 1.049 316 K CA 2.087 58.231 56.287 -0.239 0.000 0.927 316 K CB -0.360 31.996 32.500 -0.239 0.000 0.713 316 K HN 0.467 nan 8.250 nan 0.000 0.443 317 S N -0.290 115.272 115.700 -0.231 0.000 2.387 317 S HA -0.167 4.304 4.470 0.002 0.000 0.230 317 S C 1.697 176.196 174.600 -0.168 0.000 1.035 317 S CA 1.459 59.512 58.200 -0.245 0.000 1.014 317 S CB -0.353 62.620 63.200 -0.378 0.000 0.836 317 S HN 0.400 nan 8.310 nan 0.000 0.466 318 Y N 0.869 121.144 120.300 -0.042 0.000 2.314 318 Y HA 0.027 4.579 4.550 0.003 0.000 0.294 318 Y C 2.682 178.628 175.900 0.077 0.000 1.119 318 Y CA 0.290 58.398 58.100 0.013 0.000 1.179 318 Y CB -0.344 38.097 38.460 -0.032 0.000 1.025 318 Y HN 0.275 nan 8.280 nan 0.000 0.541 319 A N 0.793 123.699 122.820 0.143 0.000 1.908 319 A HA -0.242 4.080 4.320 0.002 0.000 0.218 319 A C 2.113 179.867 177.584 0.283 0.000 1.181 319 A CA 1.833 53.945 52.037 0.125 0.000 0.627 319 A CB -0.550 18.290 19.000 -0.266 0.000 0.818 319 A HN 0.408 nan 8.150 nan 0.000 0.445 320 R N -1.375 119.200 120.500 0.125 0.000 2.090 320 R HA -0.035 4.306 4.340 0.002 0.000 0.228 320 R C 2.053 178.506 176.300 0.256 0.000 1.110 320 R CA 1.199 57.414 56.100 0.191 0.000 0.973 320 R CB -0.444 29.886 30.300 0.049 0.000 0.869 320 R HN 0.480 nan 8.270 nan 0.000 0.440 321 L N 0.420 121.795 121.223 0.254 0.000 2.141 321 L HA -0.102 4.239 4.340 0.002 0.000 0.209 321 L C 1.862 178.939 176.870 0.345 0.000 1.094 321 L CA 1.479 56.481 54.840 0.270 0.000 0.763 321 L CB -0.590 41.654 42.059 0.307 0.000 0.908 321 L HN 0.043 nan 8.230 nan 0.000 0.437 322 F N -0.577 119.542 119.950 0.282 0.000 2.134 322 F HA -0.198 4.330 4.527 0.002 0.000 0.299 322 F C 2.716 178.767 175.800 0.418 0.000 1.097 322 F CA 1.782 59.994 58.000 0.354 0.000 1.264 322 F CB -0.623 38.603 39.000 0.377 0.000 1.001 322 F HN 0.218 nan 8.300 nan 0.000 0.479 323 S N -0.213 115.676 115.700 0.316 0.000 2.377 323 S HA -0.175 4.296 4.470 0.002 0.000 0.223 323 S C 2.244 176.913 174.600 0.115 0.000 1.030 323 S CA 1.240 59.538 58.200 0.163 0.000 0.970 323 S CB -0.541 62.837 63.200 0.297 0.000 0.830 323 S HN 0.525 nan 8.310 nan 0.000 0.473 324 K N 0.912 121.407 120.400 0.158 0.000 2.097 324 K HA -0.097 4.225 4.320 0.002 0.000 0.206 324 K C 2.278 178.921 176.600 0.072 0.000 1.049 324 K CA 1.787 58.139 56.287 0.108 0.000 0.933 324 K CB -0.412 32.157 32.500 0.116 0.000 0.717 324 K HN 0.552 nan 8.250 nan 0.000 0.442 325 S N 0.932 116.701 115.700 0.115 0.000 2.345 325 S HA -0.150 4.321 4.470 0.002 0.000 0.220 325 S C 2.080 176.687 174.600 0.011 0.000 1.031 325 S CA 1.145 59.407 58.200 0.103 0.000 0.996 325 S CB -0.729 62.635 63.200 0.274 0.000 0.882 325 S HN 0.344 nan 8.310 nan 0.000 0.445 326 I N 1.876 122.486 120.570 0.067 0.000 2.087 326 I HA -0.268 3.904 4.170 0.002 0.000 0.240 326 I C 3.053 179.169 176.117 -0.002 0.000 1.054 326 I CA 2.194 63.529 61.300 0.058 0.000 1.311 326 I CB -0.569 37.481 38.000 0.083 0.000 1.024 326 I HN 0.336 nan 8.210 nan 0.000 0.402 327 E N 0.544 120.747 120.200 0.004 0.000 2.085 327 E HA -0.199 4.153 4.350 0.002 0.000 0.194 327 E C 2.093 178.642 176.600 -0.084 0.000 0.994 327 E CA 2.061 58.453 56.400 -0.012 0.000 0.801 327 E CB -0.209 29.497 29.700 0.009 0.000 0.743 327 E HN 0.407 nan 8.360 nan 0.000 0.453 328 T N 0.434 114.909 114.554 -0.132 0.000 2.867 328 T HA -0.069 4.282 4.350 0.002 0.000 0.268 328 T C 1.845 176.271 174.700 -0.458 0.000 1.057 328 T CA 0.851 62.793 62.100 -0.262 0.000 1.136 328 T CB -0.157 68.561 68.868 -0.250 0.000 0.874 328 T HN 0.085 nan 8.240 nan 0.000 0.466 329 L N 1.249 122.220 121.223 -0.419 0.000 1.994 329 L HA -0.115 4.226 4.340 0.002 0.000 0.208 329 L C 2.910 179.558 176.870 -0.370 0.000 1.071 329 L CA 1.510 56.014 54.840 -0.559 0.000 0.745 329 L CB -0.518 40.886 42.059 -1.093 0.000 0.892 329 L HN 0.307 nan 8.230 nan 0.000 0.431 330 R N -0.445 119.932 120.500 -0.205 0.000 2.193 330 R HA -0.091 4.250 4.340 0.002 0.000 0.229 330 R C 1.851 178.119 176.300 -0.054 0.000 1.110 330 R CA 1.206 57.267 56.100 -0.064 0.000 0.988 330 R CB -0.904 29.372 30.300 -0.041 0.000 0.871 330 R HN 0.188 nan 8.270 nan 0.000 0.458 331 V N 1.135 121.008 119.914 -0.068 0.000 2.667 331 V HA -0.158 3.963 4.120 0.002 0.000 0.252 331 V C 1.984 178.149 176.094 0.118 0.000 1.065 331 V CA 1.653 63.958 62.300 0.008 0.000 1.083 331 V CB -0.631 31.194 31.823 0.004 0.000 0.692 331 V HN 0.466 nan 8.190 nan 0.000 0.468 332 H N -1.156 117.874 119.070 -0.067 0.000 2.384 332 H HA -0.020 4.537 4.556 0.002 0.000 0.300 332 H C 2.097 177.392 175.328 -0.055 0.000 1.057 332 H CA 1.031 57.042 56.048 -0.061 0.000 1.370 332 H CB 0.239 29.956 29.762 -0.074 0.000 1.417 332 H HN 0.285 nan 8.280 nan 0.000 0.527 333 L N 1.253 122.514 121.223 0.065 0.000 2.353 333 L HA -0.013 4.328 4.340 0.002 0.000 0.220 333 L C 2.105 178.980 176.870 0.008 0.000 1.133 333 L CA 1.056 55.907 54.840 0.019 0.000 0.798 333 L CB -0.460 41.599 42.059 -0.000 0.000 0.922 333 L HN 0.145 nan 8.230 nan 0.000 0.445 334 A N -1.363 121.465 122.820 0.013 0.000 2.169 334 A HA -0.008 4.313 4.320 0.002 0.000 0.212 334 A C 1.996 179.583 177.584 0.005 0.000 1.153 334 A CA 0.835 52.874 52.037 0.003 0.000 0.756 334 A CB -0.292 18.710 19.000 0.004 0.000 0.813 334 A HN 0.603 nan 8.150 nan 0.000 0.471 335 E N 0.136 120.340 120.200 0.007 0.000 2.216 335 E HA 0.017 4.369 4.350 0.002 0.000 0.192 335 E C 0.067 176.660 176.600 -0.012 0.000 0.973 335 E CA 0.106 56.502 56.400 -0.008 0.000 0.851 335 E CB 0.019 29.704 29.700 -0.025 0.000 0.804 335 E HN 0.396 nan 8.360 nan 0.000 0.477 336 K N 2.297 122.692 120.400 -0.007 0.000 2.095 336 K HA 0.131 4.452 4.320 0.002 0.000 0.258 336 K C 0.589 177.186 176.600 -0.004 0.000 1.120 336 K CA 0.118 56.401 56.287 -0.006 0.000 1.026 336 K CB 0.022 32.522 32.500 0.001 0.000 1.256 336 K HN 0.212 nan 8.250 nan 0.000 0.360 337 G N 3.542 112.338 108.800 -0.006 0.000 2.564 337 G HA2 -0.335 3.627 3.960 0.002 0.000 0.309 337 G HA3 -0.335 3.627 3.960 0.002 0.000 0.309 337 G C -0.818 174.080 174.900 -0.004 0.000 1.320 337 G CA -0.001 45.097 45.100 -0.005 0.000 0.941 337 G HN 0.679 nan 8.290 nan 0.000 0.543 338 D N 0.056 120.455 120.400 -0.003 0.000 2.471 338 D HA 0.540 5.181 4.640 0.002 0.000 0.245 338 D C 0.729 177.028 176.300 -0.002 0.000 1.116 338 D CA 0.834 54.832 54.000 -0.003 0.000 0.853 338 D CB 1.008 41.806 40.800 -0.003 0.000 1.123 338 D HN 1.643 nan 8.370 nan 0.000 0.540 339 G N 1.368 110.167 108.800 -0.003 0.000 2.179 339 G HA2 -0.109 3.852 3.960 0.002 0.000 0.220 339 G HA3 -0.109 3.852 3.960 0.002 0.000 0.220 339 G C 0.503 175.403 174.900 0.001 0.000 0.990 339 G CA -0.256 44.843 45.100 -0.002 0.000 0.646 339 G HN 0.838 nan 8.290 nan 0.000 0.517 340 A N 0.377 123.198 122.820 0.002 0.000 2.440 340 A HA 0.631 4.952 4.320 0.002 0.000 0.251 340 A C 0.561 178.151 177.584 0.010 0.000 1.089 340 A CA 0.524 52.566 52.037 0.008 0.000 0.779 340 A CB 0.317 19.322 19.000 0.008 0.000 1.022 340 A HN 0.526 nan 8.150 nan 0.000 0.492 341 E N 0.754 120.966 120.200 0.019 0.000 2.561 341 E HA 0.605 4.956 4.350 0.002 0.000 0.254 341 E C -0.902 175.727 176.600 0.048 0.000 1.213 341 E CA -0.686 55.729 56.400 0.026 0.000 0.995 341 E CB 1.004 30.723 29.700 0.030 0.000 1.233 341 E HN 0.583 nan 8.360 nan 0.000 0.556 342 L N 1.366 122.631 121.223 0.070 0.000 2.362 342 L HA 0.489 4.831 4.340 0.002 0.000 0.271 342 L C -1.041 175.967 176.870 0.230 0.000 1.002 342 L CA -0.661 54.253 54.840 0.124 0.000 0.818 342 L CB 1.372 43.491 42.059 0.101 0.000 1.298 342 L HN 0.380 nan 8.230 nan 0.000 0.420 343 I N 1.784 122.496 120.570 0.237 0.000 2.354 343 I HA 0.165 4.336 4.170 0.002 0.000 0.292 343 I C -0.810 175.494 176.117 0.312 0.000 0.989 343 I CA -0.405 61.059 61.300 0.273 0.000 1.188 343 I CB 1.369 39.463 38.000 0.156 0.000 1.342 343 I HN 0.573 nan 8.210 nan 0.000 0.457 344 W N 7.075 128.505 121.300 0.217 0.000 2.251 344 W HA 0.201 4.862 4.660 0.003 0.000 0.327 344 W C -0.280 176.193 176.519 -0.077 0.000 1.361 344 W CA 0.361 57.644 57.345 -0.104 0.000 1.234 344 W CB 0.552 29.823 29.460 -0.316 0.000 1.212 344 W HN 0.446 nan 8.180 nan 0.000 0.557 345 D N 4.618 124.408 120.400 -1.016 0.000 2.788 345 D HA 0.101 4.742 4.640 0.002 0.000 0.247 345 D C 0.950 176.458 176.300 -1.320 0.000 1.236 345 D CA -0.570 52.929 54.000 -0.834 0.000 0.898 345 D CB 1.494 42.060 40.800 -0.390 0.000 1.401 345 D HN 0.522 nan 8.370 nan 0.000 0.549 346 K N 2.105 121.849 120.400 -1.093 0.000 2.286 346 K HA -0.163 4.158 4.320 0.002 0.000 0.203 346 K C 0.069 176.449 176.600 -0.367 0.000 1.045 346 K CA 1.218 57.117 56.287 -0.647 0.000 0.935 346 K CB 0.120 32.581 32.500 -0.065 0.000 0.737 346 K HN 0.319 nan 8.250 nan 0.000 0.460 347 D N 1.068 121.274 120.400 -0.324 0.000 2.349 347 D HA -0.022 4.619 4.640 0.002 0.000 0.214 347 D C -0.357 175.831 176.300 -0.186 0.000 1.063 347 D CA 0.267 54.154 54.000 -0.187 0.000 0.847 347 D CB 0.136 40.863 40.800 -0.121 0.000 0.933 347 D HN 0.277 nan 8.370 nan 0.000 0.513 348 D N 1.301 121.525 120.400 -0.294 0.000 2.365 348 D HA 0.076 4.717 4.640 0.002 0.000 0.237 348 D C -1.698 174.501 176.300 -0.168 0.000 1.190 348 D CA -2.024 51.844 54.000 -0.220 0.000 0.867 348 D CB 2.277 42.904 40.800 -0.288 0.000 1.050 348 D HN -0.140 nan 8.370 nan 0.000 0.491 349 P HA -0.170 nan 4.420 nan 0.000 0.213 349 P C 1.460 178.764 177.300 0.007 0.000 1.176 349 P CA 1.294 64.387 63.100 -0.012 0.000 0.919 349 P CB 0.245 31.956 31.700 0.018 0.000 0.791 350 S N -0.720 114.982 115.700 0.003 0.000 2.374 350 S HA -0.226 4.245 4.470 0.002 0.000 0.227 350 S C 2.038 176.668 174.600 0.051 0.000 1.037 350 S CA 1.582 59.779 58.200 -0.005 0.000 1.024 350 S CB -1.226 61.902 63.200 -0.121 0.000 0.861 350 S HN 0.187 nan 8.310 nan 0.000 0.456 351 A N 0.987 123.797 122.820 -0.016 0.000 1.877 351 A HA -0.095 4.227 4.320 0.002 0.000 0.216 351 A C 2.119 179.784 177.584 0.135 0.000 1.186 351 A CA 1.871 53.882 52.037 -0.043 0.000 0.620 351 A CB -0.600 18.088 19.000 -0.520 0.000 0.822 351 A HN 0.450 nan 8.150 nan 0.000 0.443 352 M N 0.231 119.851 119.600 0.032 0.000 2.117 352 M HA -0.136 4.346 4.480 0.002 0.000 0.262 352 M C 1.314 177.750 176.300 0.227 0.000 1.065 352 M CA 1.946 57.350 55.300 0.174 0.000 1.114 352 M CB -0.529 32.110 32.600 0.065 0.000 1.361 352 M HN 0.416 nan 8.290 nan 0.000 0.408 353 D N -0.652 119.865 120.400 0.195 0.000 2.104 353 D HA -0.208 4.434 4.640 0.002 0.000 0.194 353 D C 1.840 178.314 176.300 0.290 0.000 0.994 353 D CA 1.572 55.702 54.000 0.217 0.000 0.830 353 D CB -0.620 40.292 40.800 0.187 0.000 0.959 353 D HN 0.411 nan 8.370 nan 0.000 0.452 354 F N 2.072 122.159 119.950 0.227 0.000 2.025 354 F HA -0.270 4.258 4.527 0.002 0.000 0.297 354 F C 2.384 178.405 175.800 0.369 0.000 1.132 354 F CA 1.311 59.507 58.000 0.327 0.000 1.191 354 F CB -0.655 38.582 39.000 0.395 0.000 0.963 354 F HN -0.228 nan 8.300 nan 0.000 0.481 355 V N 0.197 120.292 119.914 0.302 0.000 2.282 355 V HA -0.384 3.738 4.120 0.002 0.000 0.249 355 V C 2.329 178.431 176.094 0.014 0.000 1.057 355 V CA 2.474 64.836 62.300 0.103 0.000 1.032 355 V CB -1.355 30.554 31.823 0.142 0.000 0.645 355 V HN 0.516 nan 8.190 nan 0.000 0.447 356 T N 0.640 115.234 114.554 0.067 0.000 2.622 356 T HA -0.229 4.122 4.350 0.002 0.000 0.266 356 T C 2.135 176.738 174.700 -0.162 0.000 1.047 356 T CA 2.257 64.340 62.100 -0.029 0.000 1.159 356 T CB -0.498 68.388 68.868 0.031 0.000 0.863 356 T HN 0.755 nan 8.240 nan 0.000 0.422 357 S N 2.472 118.133 115.700 -0.065 0.000 2.353 357 S HA -0.080 4.392 4.470 0.002 0.000 0.222 357 S C 2.483 177.048 174.600 -0.058 0.000 1.035 357 S CA 1.169 59.335 58.200 -0.056 0.000 1.025 357 S CB -1.003 62.350 63.200 0.255 0.000 0.902 357 S HN 0.537 nan 8.310 nan 0.000 0.440 358 A N 2.484 125.308 122.820 0.007 0.000 1.917 358 A HA 0.112 4.433 4.320 0.002 0.000 0.219 358 A C 2.556 180.238 177.584 0.163 0.000 1.182 358 A CA 2.280 54.397 52.037 0.134 0.000 0.633 358 A CB -1.586 17.394 19.000 -0.033 0.000 0.819 358 A HN 0.917 nan 8.150 nan 0.000 0.448 359 A N 0.067 122.912 122.820 0.041 0.000 1.858 359 A HA -0.195 4.127 4.320 0.002 0.000 0.216 359 A C 1.979 179.510 177.584 -0.089 0.000 1.190 359 A CA 1.694 53.734 52.037 0.004 0.000 0.617 359 A CB -0.677 18.295 19.000 -0.047 0.000 0.827 359 A HN 0.555 nan 8.150 nan 0.000 0.443 360 N N 0.266 118.848 118.700 -0.197 0.000 2.104 360 N HA -0.132 4.610 4.740 0.002 0.000 0.190 360 N C 1.720 177.144 175.510 -0.144 0.000 1.024 360 N CA 1.565 54.477 53.050 -0.231 0.000 0.853 360 N CB -0.532 37.626 38.487 -0.549 0.000 1.008 360 N HN 0.523 nan 8.380 nan 0.000 0.424 361 L N 0.571 121.665 121.223 -0.215 0.000 2.046 361 L HA -0.099 4.243 4.340 0.002 0.000 0.208 361 L C 2.652 179.428 176.870 -0.158 0.000 1.077 361 L CA 0.931 55.566 54.840 -0.342 0.000 0.747 361 L CB -0.346 41.121 42.059 -0.987 0.000 0.896 361 L HN 0.087 nan 8.230 nan 0.000 0.432 362 R N 0.300 120.776 120.500 -0.040 0.000 2.081 362 R HA -0.118 4.223 4.340 0.002 0.000 0.235 362 R C 2.207 178.527 176.300 0.033 0.000 1.131 362 R CA 1.690 57.754 56.100 -0.061 0.000 0.960 362 R CB -0.367 29.698 30.300 -0.391 0.000 0.856 362 R HN 0.383 nan 8.270 nan 0.000 0.436 363 M N -1.352 118.248 119.600 -0.000 0.000 2.117 363 M HA -0.191 4.290 4.480 0.002 0.000 0.262 363 M C 2.195 178.558 176.300 0.104 0.000 1.065 363 M CA 1.681 57.007 55.300 0.044 0.000 1.114 363 M CB -0.619 31.983 32.600 0.002 0.000 1.361 363 M HN 0.189 nan 8.290 nan 0.000 0.408 364 H N 0.878 119.936 119.070 -0.021 0.000 2.319 364 H HA -0.116 4.441 4.556 0.002 0.000 0.297 364 H C 1.738 177.037 175.328 -0.049 0.000 1.097 364 H CA 2.084 58.114 56.048 -0.031 0.000 1.285 364 H CB -0.234 29.500 29.762 -0.047 0.000 1.368 364 H HN 0.295 nan 8.280 nan 0.000 0.495 365 I N -0.766 119.789 120.570 -0.024 0.000 2.335 365 I HA -0.261 3.911 4.170 0.002 0.000 0.251 365 I C 0.779 176.663 176.117 -0.388 0.000 1.129 365 I CA 1.011 62.185 61.300 -0.209 0.000 1.402 365 I CB -0.162 37.737 38.000 -0.169 0.000 1.069 365 I HN 0.173 nan 8.210 nan 0.000 0.424 366 F N 0.646 120.491 119.950 -0.174 0.000 2.819 366 F HA 0.178 4.706 4.527 0.002 0.000 0.294 366 F C 1.390 177.109 175.800 -0.135 0.000 1.166 366 F CA -0.183 57.722 58.000 -0.159 0.000 1.374 366 F CB -0.344 38.585 39.000 -0.119 0.000 0.956 366 F HN -0.108 nan 8.300 nan 0.000 0.509 367 S N -0.261 115.392 115.700 -0.078 0.000 3.225 367 S HA -0.282 4.190 4.470 0.002 0.000 0.308 367 S C 0.510 175.102 174.600 -0.013 0.000 1.270 367 S CA 0.740 58.890 58.200 -0.084 0.000 1.011 367 S CB -1.649 61.500 63.200 -0.085 0.000 1.138 367 S HN 0.438 nan 8.310 nan 0.000 0.661 368 M N 1.618 121.236 119.600 0.030 0.000 2.249 368 M HA 0.236 4.717 4.480 0.002 0.000 0.351 368 M C 0.633 176.953 176.300 0.034 0.000 1.180 368 M CA -0.334 54.983 55.300 0.028 0.000 1.127 368 M CB 0.448 33.062 32.600 0.023 0.000 1.546 368 M HN 0.072 nan 8.290 nan 0.000 0.461 369 N N 3.078 121.795 118.700 0.029 0.000 2.497 369 N HA 0.177 4.919 4.740 0.002 0.000 0.268 369 N C -0.781 174.755 175.510 0.045 0.000 1.171 369 N CA 0.286 53.364 53.050 0.046 0.000 0.948 369 N CB 0.665 39.173 38.487 0.035 0.000 1.069 369 N HN 0.630 nan 8.380 nan 0.000 0.460 370 M N 2.474 122.115 119.600 0.068 0.000 2.232 370 M HA 0.084 4.565 4.480 0.002 0.000 0.321 370 M C 0.537 176.860 176.300 0.038 0.000 1.101 370 M CA 0.568 55.894 55.300 0.043 0.000 1.181 370 M CB 0.556 33.200 32.600 0.072 0.000 1.432 370 M HN 0.208 nan 8.290 nan 0.000 0.457 371 K N 0.419 120.823 120.400 0.006 0.000 2.340 371 K HA 0.467 4.789 4.320 0.002 0.000 0.244 371 K C -0.426 176.201 176.600 0.046 0.000 0.973 371 K CA -0.834 55.470 56.287 0.028 0.000 0.828 371 K CB 1.861 34.366 32.500 0.009 0.000 1.226 371 K HN 0.798 nan 8.250 nan 0.000 0.437 372 S N 0.210 115.967 115.700 0.094 0.000 2.596 372 S HA 0.089 4.560 4.470 0.002 0.000 0.260 372 S C 1.171 175.849 174.600 0.129 0.000 1.336 372 S CA -0.387 57.897 58.200 0.141 0.000 0.993 372 S CB 1.257 64.552 63.200 0.159 0.000 0.923 372 S HN 0.781 nan 8.310 nan 0.000 0.567 373 R N -0.491 120.111 120.500 0.169 0.000 2.075 373 R HA -0.071 4.270 4.340 0.002 0.000 0.232 373 R C 2.093 178.502 176.300 0.181 0.000 1.126 373 R CA 1.330 57.524 56.100 0.157 0.000 0.963 373 R CB -0.544 29.866 30.300 0.182 0.000 0.858 373 R HN 0.727 nan 8.270 nan 0.000 0.435 374 F N 2.054 122.038 119.950 0.057 0.000 2.120 374 F HA -0.270 4.259 4.527 0.003 0.000 0.300 374 F C 1.731 177.557 175.800 0.043 0.000 1.095 374 F CA 1.978 60.008 58.000 0.048 0.000 1.249 374 F CB -0.174 38.851 39.000 0.042 0.000 0.995 374 F HN 0.115 nan 8.300 nan 0.000 0.480 375 D N 0.133 120.620 120.400 0.145 0.000 2.091 375 D HA -0.121 4.520 4.640 0.002 0.000 0.199 375 D C 2.522 178.815 176.300 -0.013 0.000 0.980 375 D CA 1.568 55.591 54.000 0.039 0.000 0.831 375 D CB -0.506 40.341 40.800 0.079 0.000 0.987 375 D HN 0.315 nan 8.370 nan 0.000 0.460 376 I N 1.016 121.592 120.570 0.011 0.000 2.423 376 I HA -0.240 3.932 4.170 0.002 0.000 0.254 376 I C 2.428 178.549 176.117 0.007 0.000 1.151 376 I CA 0.888 62.183 61.300 -0.008 0.000 1.421 376 I CB -0.129 37.865 38.000 -0.010 0.000 1.079 376 I HN -0.023 nan 8.210 nan 0.000 0.431 377 K N 0.844 121.248 120.400 0.007 0.000 2.025 377 K HA -0.139 4.183 4.320 0.002 0.000 0.207 377 K C 2.292 178.879 176.600 -0.021 0.000 1.049 377 K CA 1.598 57.899 56.287 0.023 0.000 0.933 377 K CB 0.063 32.541 32.500 -0.036 0.000 0.714 377 K HN 0.122 nan 8.250 nan 0.000 0.438 378 S N 0.913 116.542 115.700 -0.118 0.000 2.368 378 S HA -0.135 4.337 4.470 0.002 0.000 0.225 378 S C 1.896 176.472 174.600 -0.041 0.000 1.030 378 S CA 1.583 59.717 58.200 -0.110 0.000 0.999 378 S CB -0.149 62.954 63.200 -0.162 0.000 0.844 378 S HN 0.309 nan 8.310 nan 0.000 0.459 379 M N 0.915 120.492 119.600 -0.038 0.000 2.123 379 M HA -0.023 4.458 4.480 0.002 0.000 0.263 379 M C 2.482 178.755 176.300 -0.046 0.000 1.069 379 M CA 1.398 56.676 55.300 -0.036 0.000 1.133 379 M CB -0.506 32.062 32.600 -0.053 0.000 1.356 379 M HN 0.376 nan 8.290 nan 0.000 0.415 380 A N -0.005 122.782 122.820 -0.054 0.000 2.014 380 A HA 0.052 4.373 4.320 0.002 0.000 0.218 380 A C 2.094 179.679 177.584 0.001 0.000 1.163 380 A CA 1.616 53.566 52.037 -0.145 0.000 0.652 380 A CB -0.900 17.974 19.000 -0.211 0.000 0.808 380 A HN 0.568 nan 8.150 nan 0.000 0.449 381 G N -1.221 107.657 108.800 0.130 0.000 3.277 381 G HA2 0.256 4.218 3.960 0.002 0.000 0.243 381 G HA3 0.256 4.218 3.960 0.002 0.000 0.243 381 G C 0.269 175.224 174.900 0.092 0.000 1.107 381 G CA 0.195 45.410 45.100 0.191 0.000 0.771 381 G HN 0.559 nan 8.290 nan 0.000 0.544 382 N N 0.047 118.777 118.700 0.050 0.000 2.693 382 N HA -0.181 4.560 4.740 0.002 0.000 0.250 382 N C 0.058 175.585 175.510 0.027 0.000 1.033 382 N CA 0.186 53.258 53.050 0.037 0.000 0.747 382 N CB -1.046 37.474 38.487 0.055 0.000 0.964 382 N HN 0.446 nan 8.380 nan 0.000 0.540 383 I N 0.804 121.378 120.570 0.007 0.000 2.683 383 I HA -0.041 4.130 4.170 0.002 0.000 0.286 383 I C 0.695 176.804 176.117 -0.013 0.000 1.175 383 I CA 0.297 61.591 61.300 -0.011 0.000 1.429 383 I CB 0.310 38.278 38.000 -0.053 0.000 1.371 383 I HN 0.101 nan 8.210 nan 0.000 0.569 384 I N 8.004 128.573 120.570 -0.003 0.000 2.328 384 I HA 0.289 4.460 4.170 0.002 0.000 0.287 384 I C -1.966 174.142 176.117 -0.015 0.000 1.012 384 I CA -2.356 58.943 61.300 -0.002 0.000 1.195 384 I CB 0.455 38.463 38.000 0.013 0.000 1.350 384 I HN 0.274 nan 8.210 nan 0.000 0.464 385 P HA 0.153 nan 4.420 nan 0.000 0.257 385 P C -0.517 176.745 177.300 -0.063 0.000 1.189 385 P CA 0.295 63.367 63.100 -0.048 0.000 0.780 385 P CB 0.449 32.111 31.700 -0.062 0.000 0.772 386 A N 4.016 126.807 122.820 -0.048 0.000 2.401 386 A HA 0.848 5.170 4.320 0.002 0.000 0.310 386 A C -0.350 177.205 177.584 -0.049 0.000 1.075 386 A CA -0.725 51.286 52.037 -0.044 0.000 0.746 386 A CB 1.074 20.071 19.000 -0.005 0.000 1.277 386 A HN 0.607 nan 8.150 nan 0.000 0.425 387 I N -1.849 118.687 120.570 -0.057 0.000 3.074 387 I HA 0.782 4.954 4.170 0.002 0.000 0.310 387 I C 0.673 176.783 176.117 -0.010 0.000 1.153 387 I CA -0.826 60.450 61.300 -0.040 0.000 0.993 387 I CB 1.998 39.952 38.000 -0.077 0.000 1.237 387 I HN 0.615 nan 8.210 nan 0.000 0.443 388 A N 2.434 125.255 122.820 0.001 0.000 1.841 388 A HA -0.101 4.220 4.320 0.002 0.000 0.214 388 A C 2.254 179.833 177.584 -0.008 0.000 1.195 388 A CA 2.872 54.909 52.037 -0.001 0.000 0.611 388 A CB -1.570 17.421 19.000 -0.015 0.000 0.835 388 A HN 1.015 nan 8.150 nan 0.000 0.443 389 T N -2.190 112.363 114.554 -0.003 0.000 2.592 389 T HA -0.277 4.075 4.350 0.002 0.000 0.267 389 T C 1.799 176.511 174.700 0.020 0.000 1.060 389 T CA 2.705 64.810 62.100 0.007 0.000 1.167 389 T CB -1.572 67.318 68.868 0.037 0.000 0.863 389 T HN 0.344 nan 8.240 nan 0.000 0.431 390 T N 2.364 116.940 114.554 0.037 0.000 2.665 390 T HA -0.147 4.204 4.350 0.002 0.000 0.268 390 T C 2.077 176.792 174.700 0.025 0.000 1.035 390 T CA 1.673 63.800 62.100 0.044 0.000 1.151 390 T CB -0.576 68.315 68.868 0.039 0.000 0.862 390 T HN 0.517 nan 8.240 nan 0.000 0.438 391 N N 1.306 120.015 118.700 0.015 0.000 2.142 391 N HA 0.015 4.756 4.740 0.002 0.000 0.186 391 N C 2.209 177.722 175.510 0.005 0.000 1.023 391 N CA 1.189 54.247 53.050 0.014 0.000 0.852 391 N CB -0.556 37.944 38.487 0.022 0.000 0.998 391 N HN 0.417 nan 8.380 nan 0.000 0.424 392 A N 1.127 123.943 122.820 -0.007 0.000 1.940 392 A HA -0.108 4.213 4.320 0.002 0.000 0.219 392 A C 2.535 180.107 177.584 -0.020 0.000 1.176 392 A CA 1.351 53.371 52.037 -0.028 0.000 0.631 392 A CB -0.714 18.250 19.000 -0.060 0.000 0.814 392 A HN 0.110 nan 8.150 nan 0.000 0.446 393 V N 0.560 120.470 119.914 -0.006 0.000 2.229 393 V HA -0.225 3.896 4.120 0.002 0.000 0.243 393 V C 2.446 178.537 176.094 -0.004 0.000 1.042 393 V CA 1.694 63.993 62.300 -0.002 0.000 1.000 393 V CB -0.688 31.144 31.823 0.015 0.000 0.637 393 V HN 0.507 nan 8.190 nan 0.000 0.446 394 I N 0.982 121.552 120.570 0.001 0.000 2.091 394 I HA -0.342 3.830 4.170 0.002 0.000 0.240 394 I C 2.778 178.883 176.117 -0.020 0.000 1.046 394 I CA 2.375 63.671 61.300 -0.008 0.000 1.306 394 I CB -1.834 36.164 38.000 -0.002 0.000 1.018 394 I HN 0.347 nan 8.210 nan 0.000 0.404 395 A N 0.923 123.732 122.820 -0.018 0.000 1.917 395 A HA -0.178 4.143 4.320 0.002 0.000 0.219 395 A C 2.535 180.100 177.584 -0.032 0.000 1.182 395 A CA 2.253 54.274 52.037 -0.027 0.000 0.633 395 A CB -1.448 17.544 19.000 -0.014 0.000 0.819 395 A HN 0.490 nan 8.150 nan 0.000 0.448 396 G N -0.141 108.644 108.800 -0.024 0.000 2.446 396 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 396 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 396 G C 1.544 176.431 174.900 -0.022 0.000 1.168 396 G CA 1.095 46.182 45.100 -0.022 0.000 0.771 396 G HN 0.464 nan 8.290 nan 0.000 0.551 397 L N 0.129 121.339 121.223 -0.022 0.000 2.079 397 L HA -0.064 4.278 4.340 0.002 0.000 0.210 397 L C 2.873 179.722 176.870 -0.035 0.000 1.081 397 L CA 0.608 55.433 54.840 -0.025 0.000 0.752 397 L CB -0.467 41.575 42.059 -0.028 0.000 0.896 397 L HN 0.218 nan 8.230 nan 0.000 0.433 398 I N -0.549 119.993 120.570 -0.046 0.000 2.069 398 I HA -0.313 3.858 4.170 0.002 0.000 0.237 398 I C 2.530 178.605 176.117 -0.070 0.000 1.053 398 I CA 1.473 62.735 61.300 -0.063 0.000 1.311 398 I CB -0.436 37.518 38.000 -0.077 0.000 1.030 398 I HN 0.004 nan 8.210 nan 0.000 0.398 399 V N 1.257 121.126 119.914 -0.075 0.000 2.380 399 V HA -0.300 3.822 4.120 0.002 0.000 0.251 399 V C 2.385 178.480 176.094 0.002 0.000 1.063 399 V CA 1.768 64.028 62.300 -0.068 0.000 1.055 399 V CB -0.606 31.198 31.823 -0.031 0.000 0.657 399 V HN 0.384 nan 8.190 nan 0.000 0.455 400 L N -0.582 120.642 121.223 0.002 0.000 2.083 400 L HA -0.133 4.208 4.340 0.002 0.000 0.209 400 L C 2.678 179.556 176.870 0.013 0.000 1.083 400 L CA 1.384 56.234 54.840 0.016 0.000 0.752 400 L CB -0.642 41.420 42.059 0.005 0.000 0.899 400 L HN 0.357 nan 8.230 nan 0.000 0.433 401 E N 0.198 120.394 120.200 -0.006 0.000 2.152 401 E HA -0.097 4.254 4.350 0.002 0.000 0.192 401 E C 2.171 178.774 176.600 0.004 0.000 0.983 401 E CA 1.098 57.494 56.400 -0.008 0.000 0.818 401 E CB -0.133 29.552 29.700 -0.026 0.000 0.758 401 E HN 0.509 nan 8.360 nan 0.000 0.467 402 G N 1.613 110.412 108.800 -0.001 0.000 2.421 402 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 402 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 402 G C 1.748 176.708 174.900 0.100 0.000 1.171 402 G CA 0.443 45.555 45.100 0.020 0.000 0.775 402 G HN 0.147 nan 8.290 nan 0.000 0.543 403 L N -0.120 121.181 121.223 0.131 0.000 2.079 403 L HA -0.102 4.240 4.340 0.002 0.000 0.210 403 L C 2.884 179.799 176.870 0.075 0.000 1.081 403 L CA 1.458 56.381 54.840 0.138 0.000 0.752 403 L CB -0.326 41.801 42.059 0.114 0.000 0.896 403 L HN 0.155 nan 8.230 nan 0.000 0.433 404 K N 0.420 120.850 120.400 0.050 0.000 2.002 404 K HA -0.122 4.199 4.320 0.002 0.000 0.209 404 K C 2.057 178.676 176.600 0.031 0.000 1.048 404 K CA 1.389 57.695 56.287 0.031 0.000 0.930 404 K CB -0.170 32.342 32.500 0.019 0.000 0.714 404 K HN 0.138 nan 8.250 nan 0.000 0.438 405 I N 1.156 121.746 120.570 0.033 0.000 2.194 405 I HA -0.324 3.847 4.170 0.002 0.000 0.246 405 I C 1.819 177.960 176.117 0.040 0.000 1.093 405 I CA 1.331 62.649 61.300 0.030 0.000 1.355 405 I CB -0.286 37.730 38.000 0.027 0.000 1.046 405 I HN 0.196 nan 8.210 nan 0.000 0.413 406 L N -0.507 120.752 121.223 0.060 0.000 2.478 406 L HA -0.051 4.291 4.340 0.002 0.000 0.223 406 L C 1.982 178.872 176.870 0.034 0.000 1.140 406 L CA 0.564 55.439 54.840 0.058 0.000 0.842 406 L CB -0.433 41.682 42.059 0.094 0.000 0.953 406 L HN 0.111 nan 8.230 nan 0.000 0.452 407 S N 0.028 115.746 115.700 0.030 0.000 2.575 407 S HA 0.181 4.652 4.470 0.002 0.000 0.215 407 S C 1.382 175.990 174.600 0.014 0.000 0.966 407 S CA 0.548 58.758 58.200 0.017 0.000 0.911 407 S CB 0.303 63.513 63.200 0.017 0.000 0.780 407 S HN 0.620 nan 8.310 nan 0.000 0.514 408 G N 2.544 111.354 108.800 0.016 0.000 2.246 408 G HA2 -0.265 3.697 3.960 0.002 0.000 0.273 408 G HA3 -0.265 3.697 3.960 0.002 0.000 0.273 408 G C 0.037 174.944 174.900 0.011 0.000 1.055 408 G CA 0.038 45.146 45.100 0.012 0.000 0.851 408 G HN 0.515 nan 8.290 nan 0.000 0.500 409 K N -0.526 119.881 120.400 0.013 0.000 3.084 409 K HA 0.306 4.628 4.320 0.002 0.000 0.210 409 K C 1.685 178.291 176.600 0.009 0.000 1.137 409 K CA -0.529 55.764 56.287 0.010 0.000 1.010 409 K CB 0.472 32.979 32.500 0.011 0.000 0.806 409 K HN 0.257 nan 8.250 nan 0.000 0.460 410 I N 2.930 123.505 120.570 0.009 0.000 2.194 410 I HA -0.299 3.872 4.170 0.002 0.000 0.246 410 I C 1.641 177.760 176.117 0.004 0.000 1.093 410 I CA 2.039 63.343 61.300 0.007 0.000 1.355 410 I CB -0.036 37.968 38.000 0.007 0.000 1.046 410 I HN 0.332 nan 8.210 nan 0.000 0.413 411 D N -0.290 120.113 120.400 0.004 0.000 2.403 411 D HA -0.216 4.426 4.640 0.002 0.000 0.227 411 D C 1.640 177.942 176.300 0.004 0.000 0.995 411 D CA 0.984 54.987 54.000 0.004 0.000 0.928 411 D CB -0.661 40.141 40.800 0.004 0.000 0.887 411 D HN 0.613 nan 8.370 nan 0.000 0.529 412 Q N -0.716 119.086 119.800 0.004 0.000 2.319 412 Q HA 0.158 4.500 4.340 0.002 0.000 0.209 412 Q C 0.343 176.344 176.000 0.001 0.000 0.884 412 Q CA -0.185 55.620 55.803 0.004 0.000 0.938 412 Q CB 0.735 29.476 28.738 0.005 0.000 1.098 412 Q HN 0.242 nan 8.270 nan 0.000 0.517 413 C N 2.450 121.749 119.300 -0.001 0.000 2.656 413 C HA 0.355 4.817 4.460 0.002 0.000 0.391 413 C C 0.544 175.526 174.990 -0.012 0.000 1.300 413 C CA -0.228 58.785 59.018 -0.008 0.000 2.302 413 C CB -0.115 27.619 27.740 -0.009 0.000 2.655 413 C HN 0.427 nan 8.230 nan 0.000 0.656 414 R N 0.153 120.639 120.500 -0.024 0.000 2.664 414 R HA 0.324 4.666 4.340 0.002 0.000 0.266 414 R C -1.558 174.701 176.300 -0.069 0.000 1.046 414 R CA -0.454 55.627 56.100 -0.031 0.000 0.885 414 R CB 0.047 30.338 30.300 -0.015 0.000 1.254 414 R HN 0.538 nan 8.270 nan 0.000 0.465 415 T N 2.779 117.276 114.554 -0.095 0.000 2.853 415 T HA 0.333 4.684 4.350 0.002 0.000 0.298 415 T C 0.476 175.012 174.700 -0.274 0.000 0.978 415 T CA 0.136 62.107 62.100 -0.216 0.000 1.152 415 T CB 0.038 68.761 68.868 -0.241 0.000 0.914 415 T HN 0.283 nan 8.240 nan 0.000 0.539 416 I N 3.148 123.515 120.570 -0.338 0.000 2.474 416 I HA 0.504 4.675 4.170 0.002 0.000 0.294 416 I C -0.716 175.177 176.117 -0.373 0.000 1.005 416 I CA -0.890 60.270 61.300 -0.234 0.000 1.113 416 I CB 1.675 39.614 38.000 -0.102 0.000 1.289 416 I HN 0.509 nan 8.210 nan 0.000 0.436 417 F N 5.472 125.432 119.950 0.017 0.000 2.508 417 F HA 0.477 5.005 4.527 0.002 0.000 0.325 417 F C -0.363 175.449 175.800 0.020 0.000 1.090 417 F CA -0.912 57.100 58.000 0.020 0.000 0.945 417 F CB 1.942 40.952 39.000 0.017 0.000 1.156 417 F HN 0.202 nan 8.300 nan 0.000 0.463 418 L N 4.833 126.188 121.223 0.221 0.000 2.276 418 L HA 0.516 4.858 4.340 0.002 0.000 0.286 418 L C -0.685 176.264 176.870 0.131 0.000 1.024 418 L CA -0.280 54.642 54.840 0.137 0.000 0.826 418 L CB -0.034 42.085 42.059 0.101 0.000 1.211 418 L HN 0.454 nan 8.230 nan 0.000 0.422 419 N N 3.496 122.253 118.700 0.095 0.000 2.447 419 N HA 0.265 5.007 4.740 0.002 0.000 0.271 419 N C 0.409 175.946 175.510 0.045 0.000 1.226 419 N CA -0.444 52.643 53.050 0.062 0.000 0.980 419 N CB 1.168 39.674 38.487 0.032 0.000 1.206 419 N HN 0.616 nan 8.380 nan 0.000 0.558 420 K N -0.270 120.142 120.400 0.019 0.000 2.168 420 K HA 0.100 4.421 4.320 0.002 0.000 0.201 420 K C -0.314 176.250 176.600 -0.060 0.000 1.049 420 K CA 0.808 57.074 56.287 -0.034 0.000 0.974 420 K CB 0.372 32.839 32.500 -0.056 0.000 0.792 420 K HN 0.499 nan 8.250 nan 0.000 0.463 421 Q N 1.261 121.038 119.800 -0.037 0.000 2.323 421 Q HA 0.344 4.685 4.340 0.002 0.000 0.271 421 Q C -2.648 173.340 176.000 -0.020 0.000 1.048 421 Q CA -2.526 53.255 55.803 -0.037 0.000 0.792 421 Q CB 1.866 30.579 28.738 -0.041 0.000 1.280 421 Q HN -0.022 nan 8.270 nan 0.000 0.441 422 P HA -0.156 nan 4.420 nan 0.000 0.259 422 P C -0.414 176.880 177.300 -0.010 0.000 1.163 422 P CA 0.320 63.416 63.100 -0.008 0.000 0.760 422 P CB 0.288 31.983 31.700 -0.008 0.000 0.762 423 N N 6.417 125.113 118.700 -0.006 0.000 2.260 423 N HA -0.005 4.736 4.740 0.002 0.000 0.230 423 N C -1.420 174.084 175.510 -0.010 0.000 1.323 423 N CA -1.255 51.788 53.050 -0.012 0.000 0.897 423 N CB -0.694 37.787 38.487 -0.011 0.000 1.146 423 N HN 0.215 nan 8.380 nan 0.000 0.460 424 P HA -0.155 nan 4.420 nan 0.000 0.221 424 P C 0.284 177.580 177.300 -0.007 0.000 1.141 424 P CA 1.470 64.564 63.100 -0.011 0.000 0.794 424 P CB 0.077 31.770 31.700 -0.012 0.000 0.764 425 R N -0.038 120.459 120.500 -0.004 0.000 2.426 425 R HA 0.187 4.528 4.340 0.002 0.000 0.263 425 R C 0.555 176.856 176.300 0.001 0.000 0.961 425 R CA -0.195 55.905 56.100 -0.000 0.000 1.086 425 R CB -0.169 30.133 30.300 0.003 0.000 1.186 425 R HN 0.053 nan 8.270 nan 0.000 0.537 426 K N 0.060 120.460 120.400 -0.001 0.000 3.391 426 K HA -0.192 4.130 4.320 0.002 0.000 0.307 426 K C -0.758 175.844 176.600 0.004 0.000 1.304 426 K CA 1.058 57.345 56.287 -0.000 0.000 0.904 426 K CB -1.040 31.460 32.500 -0.000 0.000 1.293 426 K HN 0.176 nan 8.250 nan 0.000 0.470 427 K N 0.974 121.379 120.400 0.008 0.000 2.263 427 K HA 0.207 4.529 4.320 0.002 0.000 0.272 427 K C 0.674 177.286 176.600 0.021 0.000 1.033 427 K CA -0.468 55.829 56.287 0.017 0.000 0.884 427 K CB 1.239 33.753 32.500 0.025 0.000 1.107 427 K HN -0.031 nan 8.250 nan 0.000 0.460 428 L N 4.125 125.361 121.223 0.022 0.000 2.249 428 L HA 0.147 4.489 4.340 0.002 0.000 0.207 428 L C 0.003 176.901 176.870 0.047 0.000 1.090 428 L CA 1.213 56.068 54.840 0.025 0.000 0.802 428 L CB 0.386 42.454 42.059 0.016 0.000 0.947 428 L HN 0.501 nan 8.230 nan 0.000 0.453 429 L N 0.822 122.074 121.223 0.049 0.000 2.324 429 L HA 0.354 4.696 4.340 0.002 0.000 0.274 429 L C -0.953 175.964 176.870 0.078 0.000 1.012 429 L CA -0.737 54.142 54.840 0.065 0.000 0.859 429 L CB 1.547 43.632 42.059 0.042 0.000 1.224 429 L HN -0.308 nan 8.230 nan 0.000 0.429 430 V N 4.979 124.971 119.914 0.130 0.000 2.389 430 V HA 0.267 4.389 4.120 0.002 0.000 0.264 430 V C -1.971 174.220 176.094 0.162 0.000 1.049 430 V CA -1.287 61.103 62.300 0.150 0.000 0.932 430 V CB 0.625 32.564 31.823 0.194 0.000 1.011 430 V HN 0.540 nan 8.190 nan 0.000 0.475 431 P HA 0.463 nan 4.420 nan 0.000 0.301 431 P C -0.898 176.446 177.300 0.072 0.000 1.338 431 P CA -0.357 62.777 63.100 0.058 0.000 0.834 431 P CB 1.411 33.129 31.700 0.030 0.000 0.967 432 C N 1.184 120.526 119.300 0.070 0.000 2.712 432 C HA 0.896 5.358 4.460 0.002 0.000 0.308 432 C C 0.645 175.658 174.990 0.038 0.000 1.201 432 C CA -1.163 57.900 59.018 0.075 0.000 1.554 432 C CB 1.097 28.917 27.740 0.134 0.000 2.117 432 C HN 0.680 nan 8.230 nan 0.000 0.480 433 A N 2.193 125.033 122.820 0.034 0.000 2.492 433 A HA 0.505 4.826 4.320 0.002 0.000 0.236 433 A C -0.003 177.593 177.584 0.020 0.000 1.078 433 A CA -0.133 51.917 52.037 0.021 0.000 0.773 433 A CB -0.031 18.981 19.000 0.021 0.000 1.023 433 A HN 0.958 nan 8.150 nan 0.000 0.504 434 L N 1.595 122.824 121.223 0.011 0.000 2.350 434 L HA 0.275 4.617 4.340 0.002 0.000 0.275 434 L C -0.139 176.741 176.870 0.017 0.000 1.099 434 L CA -0.581 54.265 54.840 0.010 0.000 0.808 434 L CB 0.628 42.687 42.059 0.001 0.000 1.149 434 L HN 0.638 nan 8.230 nan 0.000 0.442 435 D N 3.015 123.430 120.400 0.025 0.000 2.294 435 D HA 0.350 4.992 4.640 0.002 0.000 0.250 435 D C -2.286 174.022 176.300 0.013 0.000 1.058 435 D CA -1.118 52.898 54.000 0.027 0.000 0.950 435 D CB 1.405 42.235 40.800 0.049 0.000 1.158 435 D HN 0.269 nan 8.370 nan 0.000 0.453 436 P HA 0.221 nan 4.420 nan 0.000 0.274 436 P C -2.668 174.623 177.300 -0.016 0.000 1.237 436 P CA -1.309 61.789 63.100 -0.002 0.000 0.793 436 P CB -0.291 31.409 31.700 0.000 0.000 0.977 437 P HA -0.034 nan 4.420 nan 0.000 0.265 437 P C 0.226 177.490 177.300 -0.060 0.000 1.187 437 P CA 0.458 63.528 63.100 -0.049 0.000 0.766 437 P CB 0.063 31.740 31.700 -0.039 0.000 0.820 438 N N 4.780 123.416 118.700 -0.107 0.000 2.411 438 N HA 0.050 4.792 4.740 0.002 0.000 0.259 438 N C -1.392 174.065 175.510 -0.088 0.000 1.103 438 N CA -1.800 51.179 53.050 -0.119 0.000 0.954 438 N CB 0.555 38.896 38.487 -0.243 0.000 1.085 438 N HN 0.244 nan 8.380 nan 0.000 0.485 439 P HA -0.045 nan 4.420 nan 0.000 0.236 439 P C -0.325 176.953 177.300 -0.036 0.000 1.172 439 P CA 0.871 63.950 63.100 -0.034 0.000 0.759 439 P CB 0.398 32.087 31.700 -0.019 0.000 0.843 440 N N -1.415 117.244 118.700 -0.068 0.000 2.241 440 N HA 0.038 4.779 4.740 0.002 0.000 0.238 440 N C 0.147 175.552 175.510 -0.175 0.000 1.244 440 N CA -0.270 52.733 53.050 -0.078 0.000 0.880 440 N CB -0.382 38.061 38.487 -0.073 0.000 1.179 440 N HN 0.125 nan 8.380 nan 0.000 0.513 441 C N 0.866 120.068 119.300 -0.164 0.000 2.679 441 C HA 0.087 4.548 4.460 0.002 0.000 0.417 441 C C 1.677 176.626 174.990 -0.068 0.000 1.302 441 C CA -0.110 58.782 59.018 -0.209 0.000 1.973 441 C CB -0.707 26.938 27.740 -0.159 0.000 2.715 441 C HN 0.521 nan 8.230 nan 0.000 0.628 442 Y N 3.072 123.368 120.300 -0.006 0.000 2.529 442 Y HA 0.112 4.664 4.550 0.002 0.000 0.290 442 Y C 1.641 177.584 175.900 0.072 0.000 1.177 442 Y CA -0.089 58.027 58.100 0.026 0.000 1.305 442 Y CB 0.167 38.665 38.460 0.063 0.000 1.047 442 Y HN 0.624 nan 8.280 nan 0.000 0.522 443 V N -1.916 118.057 119.914 0.099 0.000 3.264 443 V HA -0.159 3.963 4.120 0.002 0.000 0.217 443 V C 1.978 178.051 176.094 -0.035 0.000 1.236 443 V CA 0.744 63.007 62.300 -0.061 0.000 1.287 443 V CB -0.243 31.419 31.823 -0.268 0.000 1.241 443 V HN 0.525 nan 8.190 nan 0.000 0.518 444 C N 2.082 121.346 119.300 -0.060 0.000 2.491 444 C HA 0.537 4.999 4.460 0.002 0.000 0.277 444 C C 1.580 176.559 174.990 -0.019 0.000 1.455 444 C CA -0.731 58.260 59.018 -0.046 0.000 1.758 444 C CB -1.876 25.828 27.740 -0.060 0.000 1.745 444 C HN 0.430 nan 8.230 nan 0.000 0.558 445 A N 1.166 123.983 122.820 -0.004 0.000 2.475 445 A HA 0.361 4.683 4.320 0.002 0.000 0.239 445 A C 1.737 179.330 177.584 0.014 0.000 1.087 445 A CA 0.813 52.852 52.037 0.003 0.000 0.779 445 A CB -0.083 18.927 19.000 0.017 0.000 1.036 445 A HN 0.510 nan 8.150 nan 0.000 0.506 446 S N -0.350 115.354 115.700 0.007 0.000 2.343 446 S HA -0.072 4.399 4.470 0.002 0.000 0.219 446 S C 0.906 175.512 174.600 0.009 0.000 1.033 446 S CA 1.789 59.993 58.200 0.007 0.000 1.014 446 S CB -0.245 62.956 63.200 0.002 0.000 0.915 446 S HN 0.552 nan 8.310 nan 0.000 0.435 447 K N 1.680 122.083 120.400 0.006 0.000 2.877 447 K HA 0.443 4.765 4.320 0.002 0.000 0.176 447 K C -2.970 173.627 176.600 -0.005 0.000 1.075 447 K CA -2.381 53.903 56.287 -0.004 0.000 0.939 447 K CB 1.072 33.565 32.500 -0.012 0.000 1.237 447 K HN 0.192 nan 8.250 nan 0.000 0.607 448 P HA -0.124 nan 4.420 nan 0.000 0.257 448 P C -0.753 176.518 177.300 -0.049 0.000 1.153 448 P CA 0.593 63.710 63.100 0.027 0.000 0.762 448 P CB 0.399 32.155 31.700 0.094 0.000 0.743 449 E N 1.890 122.070 120.200 -0.034 0.000 2.372 449 E HA 0.644 4.995 4.350 0.002 0.000 0.279 449 E C -2.027 174.530 176.600 -0.072 0.000 0.946 449 E CA -0.988 55.359 56.400 -0.088 0.000 0.769 449 E CB 2.243 31.912 29.700 -0.052 0.000 1.230 449 E HN 0.201 nan 8.360 nan 0.000 0.442 450 V N 1.632 121.460 119.914 -0.143 0.000 3.178 450 V HA 0.601 4.723 4.120 0.002 0.000 0.302 450 V C -1.637 174.430 176.094 -0.045 0.000 1.262 450 V CA -0.227 62.015 62.300 -0.096 0.000 1.030 450 V CB 2.534 34.164 31.823 -0.321 0.000 1.074 450 V HN 0.772 nan 8.190 nan 0.000 0.438 451 T N 3.713 118.292 114.554 0.041 0.000 2.779 451 T HA 0.634 4.985 4.350 0.002 0.000 0.280 451 T C -0.791 173.975 174.700 0.111 0.000 0.987 451 T CA -0.291 61.843 62.100 0.057 0.000 0.966 451 T CB 1.351 70.252 68.868 0.055 0.000 0.933 451 T HN 0.629 nan 8.240 nan 0.000 0.442 452 V N 4.313 124.289 119.914 0.103 0.000 2.334 452 V HA 0.438 4.559 4.120 0.002 0.000 0.281 452 V C 0.374 176.528 176.094 0.099 0.000 1.016 452 V CA -0.905 61.477 62.300 0.136 0.000 0.832 452 V CB 1.190 33.086 31.823 0.122 0.000 0.999 452 V HN 0.701 nan 8.190 nan 0.000 0.439 453 R N 6.463 127.029 120.500 0.109 0.000 2.265 453 R HA 0.790 5.131 4.340 0.002 0.000 0.314 453 R C -1.052 175.291 176.300 0.071 0.000 1.053 453 R CA -0.235 55.905 56.100 0.066 0.000 0.931 453 R CB 0.654 30.980 30.300 0.044 0.000 1.024 453 R HN 0.802 nan 8.270 nan 0.000 0.457 454 L N 0.861 122.095 121.223 0.018 0.000 2.789 454 L HA 0.372 4.714 4.340 0.002 0.000 0.258 454 L C -1.579 175.229 176.870 -0.103 0.000 0.966 454 L CA -1.285 53.555 54.840 -0.000 0.000 0.916 454 L CB 1.537 43.643 42.059 0.079 0.000 1.475 454 L HN 0.485 nan 8.230 nan 0.000 0.418 455 N N 1.265 119.883 118.700 -0.136 0.000 2.438 455 N HA 0.146 4.888 4.740 0.002 0.000 0.267 455 N C 0.528 176.034 175.510 -0.006 0.000 1.222 455 N CA 0.020 52.940 53.050 -0.216 0.000 0.930 455 N CB 1.683 40.115 38.487 -0.092 0.000 1.083 455 N HN 0.636 nan 8.380 nan 0.000 0.476 456 V N 3.885 123.873 119.914 0.123 0.000 3.592 456 V HA -0.035 4.087 4.120 0.002 0.000 0.272 456 V C 0.883 176.940 176.094 -0.061 0.000 1.228 456 V CA 0.924 63.237 62.300 0.022 0.000 1.173 456 V CB -1.217 30.594 31.823 -0.020 0.000 0.873 456 V HN 0.703 nan 8.190 nan 0.000 0.476 457 H N -0.686 118.491 119.070 0.179 0.000 2.855 457 H HA 0.222 4.779 4.556 0.002 0.000 0.259 457 H C 1.961 177.341 175.328 0.087 0.000 0.972 457 H CA 0.214 56.336 56.048 0.123 0.000 1.213 457 H CB 0.647 30.490 29.762 0.136 0.000 1.451 457 H HN 0.318 nan 8.280 nan 0.000 0.484 458 K N 0.492 121.000 120.400 0.180 0.000 2.350 458 K HA 0.157 4.478 4.320 0.002 0.000 0.196 458 K C 0.105 176.757 176.600 0.088 0.000 1.084 458 K CA 0.140 56.498 56.287 0.118 0.000 0.967 458 K CB 1.088 33.643 32.500 0.092 0.000 0.950 458 K HN -0.108 nan 8.250 nan 0.000 0.512 459 V N 4.341 124.299 119.914 0.074 0.000 2.446 459 V HA -0.021 4.101 4.120 0.002 0.000 0.276 459 V C 0.680 176.802 176.094 0.047 0.000 1.030 459 V CA -0.126 62.205 62.300 0.053 0.000 1.033 459 V CB 0.202 32.047 31.823 0.035 0.000 0.993 459 V HN 0.382 nan 8.190 nan 0.000 0.477 460 T N 2.127 116.707 114.554 0.043 0.000 2.868 460 T HA 0.251 4.602 4.350 0.002 0.000 0.292 460 T C 1.239 175.939 174.700 -0.000 0.000 1.028 460 T CA -0.618 61.507 62.100 0.042 0.000 1.059 460 T CB 1.397 70.297 68.868 0.054 0.000 0.991 460 T HN 0.206 nan 8.240 nan 0.000 0.531 461 V N 2.060 121.966 119.914 -0.014 0.000 2.688 461 V HA -0.107 4.014 4.120 0.002 0.000 0.256 461 V C 2.324 178.375 176.094 -0.071 0.000 1.084 461 V CA 1.729 63.975 62.300 -0.090 0.000 1.103 461 V CB -1.209 30.531 31.823 -0.139 0.000 0.688 461 V HN 0.854 nan 8.190 nan 0.000 0.480 462 L N -0.254 120.955 121.223 -0.023 0.000 2.068 462 L HA -0.097 4.245 4.340 0.002 0.000 0.204 462 L C 2.515 179.366 176.870 -0.032 0.000 1.076 462 L CA 1.857 56.689 54.840 -0.014 0.000 0.753 462 L CB -0.475 41.599 42.059 0.024 0.000 0.910 462 L HN 0.312 nan 8.230 nan 0.000 0.439 463 T N 0.597 115.137 114.554 -0.024 0.000 2.897 463 T HA -0.211 4.140 4.350 0.002 0.000 0.271 463 T C 1.638 176.268 174.700 -0.118 0.000 1.084 463 T CA 1.697 63.777 62.100 -0.034 0.000 1.123 463 T CB -0.292 68.579 68.868 0.004 0.000 0.865 463 T HN 0.276 nan 8.240 nan 0.000 0.496 464 L N 0.984 122.128 121.223 -0.133 0.000 2.034 464 L HA 0.104 4.446 4.340 0.002 0.000 0.203 464 L C 2.440 179.209 176.870 -0.168 0.000 1.074 464 L CA 1.681 56.404 54.840 -0.194 0.000 0.748 464 L CB -0.652 41.310 42.059 -0.161 0.000 0.905 464 L HN 0.111 nan 8.230 nan 0.000 0.439 465 Q N -1.359 118.373 119.800 -0.113 0.000 2.500 465 Q HA -0.146 4.196 4.340 0.002 0.000 0.213 465 Q C 0.496 176.460 176.000 -0.060 0.000 0.974 465 Q CA 1.338 57.094 55.803 -0.079 0.000 0.918 465 Q CB 0.181 28.884 28.738 -0.058 0.000 0.980 465 Q HN 0.607 nan 8.270 nan 0.000 0.505 466 D N -0.787 119.571 120.400 -0.070 0.000 3.208 466 D HA 0.062 4.704 4.640 0.002 0.000 0.281 466 D C 1.025 177.295 176.300 -0.051 0.000 1.328 466 D CA 0.421 54.397 54.000 -0.041 0.000 1.102 466 D CB 0.197 40.988 40.800 -0.015 0.000 1.267 466 D HN -0.025 nan 8.370 nan 0.000 0.405 467 K N 0.245 120.609 120.400 -0.061 0.000 2.432 467 K HA 0.165 4.486 4.320 0.002 0.000 0.196 467 K C 1.349 177.845 176.600 -0.173 0.000 1.038 467 K CA 0.578 56.861 56.287 -0.006 0.000 0.986 467 K CB 0.740 33.330 32.500 0.149 0.000 0.782 467 K HN 0.233 nan 8.250 nan 0.000 0.485 468 I N -1.167 119.139 120.570 -0.439 0.000 4.049 468 I HA -0.118 4.054 4.170 0.002 0.000 0.237 468 I C 1.991 177.852 176.117 -0.426 0.000 1.076 468 I CA 0.118 60.972 61.300 -0.743 0.000 1.610 468 I CB -0.363 37.032 38.000 -1.008 0.000 1.544 468 I HN -0.262 nan 8.210 nan 0.000 0.458 469 V N 1.647 121.438 119.914 -0.204 0.000 2.282 469 V HA -0.305 3.816 4.120 0.002 0.000 0.249 469 V C 2.356 178.467 176.094 0.030 0.000 1.057 469 V CA 2.089 64.396 62.300 0.011 0.000 1.032 469 V CB -0.857 30.959 31.823 -0.012 0.000 0.645 469 V HN 0.370 nan 8.190 nan 0.000 0.447 470 K N -0.762 119.627 120.400 -0.019 0.000 2.099 470 K HA -0.050 4.271 4.320 0.002 0.000 0.203 470 K C 2.224 178.837 176.600 0.021 0.000 1.047 470 K CA 0.908 57.206 56.287 0.019 0.000 0.963 470 K CB -0.018 32.489 32.500 0.012 0.000 0.759 470 K HN 0.518 nan 8.250 nan 0.000 0.451 471 E N 1.309 121.499 120.200 -0.017 0.000 1.998 471 E HA -0.210 4.141 4.350 0.002 0.000 0.195 471 E C 1.946 178.548 176.600 0.002 0.000 0.994 471 E CA 1.300 57.703 56.400 0.006 0.000 0.835 471 E CB 0.104 29.817 29.700 0.021 0.000 0.786 471 E HN -0.083 nan 8.360 nan 0.000 0.467 472 K N 0.591 120.945 120.400 -0.076 0.000 1.965 472 K HA -0.157 4.165 4.320 0.002 0.000 0.218 472 K C 1.869 178.451 176.600 -0.030 0.000 1.048 472 K CA 2.022 58.236 56.287 -0.121 0.000 0.960 472 K CB -1.013 31.276 32.500 -0.352 0.000 0.732 472 K HN 0.217 nan 8.250 nan 0.000 0.444 473 F N 0.673 120.634 119.950 0.019 0.000 2.449 473 F HA 0.000 4.529 4.527 0.002 0.000 0.299 473 F C 0.805 176.661 175.800 0.094 0.000 1.092 473 F CA 0.186 58.193 58.000 0.012 0.000 1.446 473 F CB -0.241 38.706 39.000 -0.088 0.000 1.084 473 F HN 0.305 nan 8.300 nan 0.000 0.567 474 A N 1.106 124.057 122.820 0.218 0.000 2.429 474 A HA -0.212 4.110 4.320 0.002 0.000 0.290 474 A C -0.178 177.515 177.584 0.182 0.000 1.439 474 A CA 0.549 52.688 52.037 0.171 0.000 0.731 474 A CB -1.952 17.149 19.000 0.168 0.000 1.138 474 A HN 0.417 nan 8.150 nan 0.000 0.384 475 M N 1.353 121.045 119.600 0.154 0.000 2.151 475 M HA 0.329 4.810 4.480 0.002 0.000 0.290 475 M C 1.327 177.683 176.300 0.094 0.000 0.965 475 M CA -0.168 55.220 55.300 0.147 0.000 0.930 475 M CB 1.964 34.653 32.600 0.148 0.000 1.560 475 M HN 0.777 nan 8.290 nan 0.000 0.438 476 V N 0.110 120.077 119.914 0.089 0.000 2.446 476 V HA 0.248 4.370 4.120 0.002 0.000 0.244 476 V C 0.976 177.102 176.094 0.053 0.000 1.039 476 V CA 1.021 63.359 62.300 0.063 0.000 1.045 476 V CB -0.439 31.416 31.823 0.054 0.000 0.681 476 V HN 0.810 nan 8.190 nan 0.000 0.459 477 A N 3.147 126.005 122.820 0.063 0.000 2.801 477 A HA 0.691 5.013 4.320 0.002 0.000 0.344 477 A C -2.438 175.177 177.584 0.051 0.000 1.322 477 A CA -1.524 50.549 52.037 0.060 0.000 0.913 477 A CB -0.161 18.885 19.000 0.076 0.000 1.140 477 A HN 0.475 nan 8.150 nan 0.000 0.487 478 P HA 0.292 nan 4.420 nan 0.000 0.277 478 P C -0.931 176.372 177.300 0.006 0.000 1.240 478 P CA 0.060 63.160 63.100 -0.002 0.000 0.798 478 P CB 1.537 33.231 31.700 -0.010 0.000 0.979 479 D N 1.383 121.765 120.400 -0.029 0.000 3.060 479 D HA 0.150 4.791 4.640 0.002 0.000 0.326 479 D C -0.299 175.978 176.300 -0.037 0.000 1.253 479 D CA -0.182 53.831 54.000 0.020 0.000 0.737 479 D CB 0.909 41.796 40.800 0.144 0.000 1.260 479 D HN -0.008 nan 8.370 nan 0.000 0.542 480 V N 1.827 121.702 119.914 -0.066 0.000 2.843 480 V HA 0.182 4.304 4.120 0.002 0.000 0.305 480 V C 0.536 176.582 176.094 -0.080 0.000 1.065 480 V CA 0.362 62.605 62.300 -0.095 0.000 1.116 480 V CB 1.178 32.932 31.823 -0.114 0.000 0.968 480 V HN 0.373 nan 8.190 nan 0.000 0.487 481 Q N 2.439 122.189 119.800 -0.083 0.000 2.522 481 Q HA 0.637 4.978 4.340 0.002 0.000 0.285 481 Q C -1.842 174.119 176.000 -0.063 0.000 0.982 481 Q CA -1.085 54.681 55.803 -0.061 0.000 0.805 481 Q CB 1.768 30.494 28.738 -0.020 0.000 1.457 481 Q HN 0.415 nan 8.270 nan 0.000 0.394 482 I N 1.802 122.346 120.570 -0.044 0.000 2.337 482 I HA 0.080 4.251 4.170 0.002 0.000 0.291 482 I C 0.435 176.540 176.117 -0.021 0.000 1.046 482 I CA 0.139 61.420 61.300 -0.032 0.000 1.324 482 I CB 1.031 39.027 38.000 -0.006 0.000 1.409 482 I HN 0.642 nan 8.210 nan 0.000 0.494 483 E N 6.601 126.783 120.200 -0.029 0.000 1.999 483 E HA 0.019 4.370 4.350 0.002 0.000 0.296 483 E C -0.753 175.839 176.600 -0.014 0.000 1.187 483 E CA -0.055 56.330 56.400 -0.024 0.000 1.229 483 E CB -0.088 29.590 29.700 -0.036 0.000 1.131 483 E HN 0.776 nan 8.360 nan 0.000 0.478 484 D N -0.699 119.699 120.400 -0.005 0.000 2.654 484 D HA 0.350 4.991 4.640 0.002 0.000 0.255 484 D C 1.338 177.640 176.300 0.003 0.000 1.101 484 D CA -0.418 53.582 54.000 0.001 0.000 1.116 484 D CB 0.247 41.052 40.800 0.007 0.000 1.348 484 D HN -0.004 nan 8.370 nan 0.000 0.609 485 G N -0.421 108.381 108.800 0.005 0.000 2.505 485 G HA2 -0.345 3.617 3.960 0.002 0.000 0.220 485 G HA3 -0.345 3.617 3.960 0.002 0.000 0.220 485 G C 1.270 176.174 174.900 0.007 0.000 1.145 485 G CA 1.492 46.595 45.100 0.005 0.000 0.761 485 G HN 0.631 nan 8.290 nan 0.000 0.571 486 K N 0.227 120.633 120.400 0.011 0.000 2.334 486 K HA 0.232 4.553 4.320 0.002 0.000 0.195 486 K C 1.174 177.784 176.600 0.016 0.000 1.045 486 K CA 0.908 57.203 56.287 0.014 0.000 1.004 486 K CB -0.244 32.266 32.500 0.017 0.000 0.837 486 K HN 0.804 nan 8.250 nan 0.000 0.510 487 G N 2.421 111.230 108.800 0.014 0.000 2.422 487 G HA2 -0.199 3.762 3.960 0.002 0.000 0.290 487 G HA3 -0.199 3.762 3.960 0.002 0.000 0.290 487 G C -0.377 174.536 174.900 0.021 0.000 1.059 487 G CA 0.405 45.513 45.100 0.013 0.000 1.242 487 G HN 0.342 nan 8.290 nan 0.000 0.520 488 T N 1.500 116.071 114.554 0.028 0.000 2.870 488 T HA 0.377 4.728 4.350 0.002 0.000 0.300 488 T C 1.326 176.044 174.700 0.029 0.000 0.989 488 T CA 0.106 62.234 62.100 0.047 0.000 1.139 488 T CB 0.940 69.859 68.868 0.086 0.000 0.920 488 T HN 0.398 nan 8.240 nan 0.000 0.537 489 I N 4.358 124.950 120.570 0.037 0.000 2.363 489 I HA 0.135 4.306 4.170 0.002 0.000 0.292 489 I C 1.171 177.282 176.117 -0.009 0.000 1.075 489 I CA -0.027 61.282 61.300 0.016 0.000 1.333 489 I CB 0.669 38.687 38.000 0.029 0.000 1.415 489 I HN 0.611 nan 8.210 nan 0.000 0.502 490 L N 7.277 128.439 121.223 -0.103 0.000 2.316 490 L HA 0.363 4.705 4.340 0.002 0.000 0.207 490 L C 0.310 177.059 176.870 -0.202 0.000 1.070 490 L CA 0.777 55.450 54.840 -0.279 0.000 0.820 490 L CB 0.613 42.409 42.059 -0.438 0.000 0.992 490 L HN 0.463 nan 8.230 nan 0.000 0.466 491 I N -1.177 119.324 120.570 -0.115 0.000 2.607 491 I HA 0.190 4.361 4.170 0.002 0.000 0.290 491 I C -0.745 175.364 176.117 -0.013 0.000 1.129 491 I CA -0.242 61.018 61.300 -0.067 0.000 1.042 491 I CB 2.228 40.180 38.000 -0.080 0.000 1.242 491 I HN -0.216 nan 8.210 nan 0.000 0.421 492 S N 2.411 118.117 115.700 0.010 0.000 2.513 492 S HA 0.389 4.860 4.470 0.002 0.000 0.299 492 S C 0.708 175.334 174.600 0.044 0.000 1.087 492 S CA -0.434 57.789 58.200 0.039 0.000 1.012 492 S CB 1.913 65.132 63.200 0.033 0.000 1.044 492 S HN 0.613 nan 8.310 nan 0.000 0.485 493 S N 2.404 118.146 115.700 0.071 0.000 2.383 493 S HA -0.002 4.470 4.470 0.002 0.000 0.227 493 S C 0.286 174.914 174.600 0.047 0.000 1.026 493 S CA 0.911 59.152 58.200 0.068 0.000 0.981 493 S CB -0.217 63.048 63.200 0.108 0.000 0.818 493 S HN 0.771 nan 8.310 nan 0.000 0.472 494 E N 1.899 122.122 120.200 0.038 0.000 2.316 494 E HA 0.122 4.474 4.350 0.002 0.000 0.275 494 E C -0.012 176.602 176.600 0.022 0.000 1.029 494 E CA -0.279 56.135 56.400 0.023 0.000 0.871 494 E CB 0.515 30.221 29.700 0.010 0.000 1.022 494 E HN 0.183 nan 8.360 nan 0.000 0.418 495 E N 0.622 120.834 120.200 0.020 0.000 2.428 495 E HA 0.052 4.404 4.350 0.002 0.000 0.257 495 E C 0.696 177.309 176.600 0.020 0.000 1.197 495 E CA 0.446 56.859 56.400 0.021 0.000 0.974 495 E CB 0.524 30.236 29.700 0.019 0.000 0.976 495 E HN 0.809 nan 8.360 nan 0.000 0.463 496 G N 1.407 110.221 108.800 0.024 0.000 2.338 496 G HA2 -0.314 3.647 3.960 0.002 0.000 0.296 496 G HA3 -0.314 3.647 3.960 0.002 0.000 0.296 496 G C 0.491 175.407 174.900 0.026 0.000 1.040 496 G CA 1.182 46.296 45.100 0.024 0.000 1.004 496 G HN 0.536 nan 8.290 nan 0.000 0.509 497 E N -2.253 117.966 120.200 0.032 0.000 3.902 497 E HA 0.062 4.413 4.350 0.002 0.000 0.247 497 E C 1.651 178.278 176.600 0.045 0.000 1.284 497 E CA 0.476 56.896 56.400 0.034 0.000 1.773 497 E CB 0.142 29.858 29.700 0.026 0.000 1.684 497 E HN 0.518 nan 8.360 nan 0.000 0.762 498 T N 0.160 114.740 114.554 0.043 0.000 3.260 498 T HA 0.190 4.541 4.350 0.002 0.000 0.254 498 T C 0.591 175.326 174.700 0.058 0.000 0.951 498 T CA -0.252 61.877 62.100 0.048 0.000 0.918 498 T CB 0.186 69.066 68.868 0.020 0.000 1.098 498 T HN -0.022 nan 8.240 nan 0.000 0.563 499 E N 1.906 122.149 120.200 0.072 0.000 2.158 499 E HA 0.090 4.442 4.350 0.002 0.000 0.191 499 E C 1.536 178.234 176.600 0.165 0.000 0.982 499 E CA 0.702 57.157 56.400 0.092 0.000 0.823 499 E CB -0.330 29.413 29.700 0.073 0.000 0.766 499 E HN 0.697 nan 8.360 nan 0.000 0.468 500 A N 1.764 124.688 122.820 0.174 0.000 3.105 500 A HA 0.154 4.476 4.320 0.002 0.000 0.272 500 A C 0.624 178.265 177.584 0.095 0.000 1.466 500 A CA -0.214 52.000 52.037 0.296 0.000 1.101 500 A CB -0.453 18.667 19.000 0.200 0.000 1.065 500 A HN 0.060 nan 8.150 nan 0.000 0.643 501 N N -0.734 117.959 118.700 -0.013 0.000 2.066 501 N HA -0.060 4.681 4.740 0.002 0.000 0.232 501 N C 0.566 175.984 175.510 -0.153 0.000 1.316 501 N CA 0.120 53.118 53.050 -0.087 0.000 0.847 501 N CB -0.065 38.507 38.487 0.141 0.000 1.165 501 N HN 0.405 nan 8.380 nan 0.000 0.471 502 N N 1.432 120.129 118.700 -0.005 0.000 2.334 502 N HA -0.157 4.584 4.740 0.002 0.000 0.187 502 N C 1.411 176.984 175.510 0.105 0.000 1.016 502 N CA 1.361 54.454 53.050 0.071 0.000 0.879 502 N CB -0.231 38.339 38.487 0.137 0.000 0.965 502 N HN 0.560 nan 8.380 nan 0.000 0.438 503 H N -1.067 118.045 119.070 0.069 0.000 2.553 503 H HA 0.266 4.824 4.556 0.003 0.000 0.276 503 H C 0.265 175.645 175.328 0.086 0.000 0.979 503 H CA 0.060 56.146 56.048 0.063 0.000 1.268 503 H CB -0.063 29.728 29.762 0.049 0.000 1.450 503 H HN 0.031 nan 8.280 nan 0.000 0.527 504 K N 1.487 121.774 120.400 -0.188 0.000 2.230 504 K HA 0.123 4.444 4.320 0.002 0.000 0.253 504 K C -0.024 176.643 176.600 0.112 0.000 1.008 504 K CA -0.233 56.046 56.287 -0.014 0.000 0.910 504 K CB 0.744 33.252 32.500 0.013 0.000 0.994 504 K HN -0.073 nan 8.250 nan 0.000 0.495 505 K N 1.307 121.787 120.400 0.134 0.000 2.118 505 K HA 0.174 4.495 4.320 0.002 0.000 0.267 505 K C 1.091 177.833 176.600 0.237 0.000 0.991 505 K CA -0.049 56.330 56.287 0.152 0.000 0.916 505 K CB 0.723 33.307 32.500 0.139 0.000 1.041 505 K HN 0.430 nan 8.250 nan 0.000 0.455 506 L N 0.665 121.989 121.223 0.168 0.000 2.127 506 L HA -0.264 4.077 4.340 0.002 0.000 0.211 506 L C 1.959 178.955 176.870 0.210 0.000 1.089 506 L CA 1.678 56.613 54.840 0.159 0.000 0.757 506 L CB -0.614 41.468 42.059 0.039 0.000 0.899 506 L HN 0.755 nan 8.230 nan 0.000 0.434 507 S N -0.458 115.334 115.700 0.154 0.000 2.382 507 S HA -0.218 4.253 4.470 0.002 0.000 0.228 507 S C 1.666 176.346 174.600 0.133 0.000 1.027 507 S CA 1.119 59.395 58.200 0.127 0.000 0.991 507 S CB -0.465 62.872 63.200 0.229 0.000 0.823 507 S HN 0.486 nan 8.310 nan 0.000 0.469 508 E N 0.307 120.581 120.200 0.122 0.000 2.273 508 E HA -0.108 4.244 4.350 0.002 0.000 0.198 508 E C 0.470 176.950 176.600 -0.200 0.000 1.002 508 E CA 1.039 57.405 56.400 -0.057 0.000 0.828 508 E CB -0.302 29.305 29.700 -0.154 0.000 0.747 508 E HN 0.719 nan 8.360 nan 0.000 0.491 509 F N -0.603 119.343 119.950 -0.007 0.000 2.641 509 F HA 0.276 4.805 4.527 0.002 0.000 0.302 509 F C 1.515 177.308 175.800 -0.011 0.000 1.098 509 F CA 0.326 58.318 58.000 -0.013 0.000 1.318 509 F CB 0.837 39.824 39.000 -0.021 0.000 1.035 509 F HN -0.021 nan 8.300 nan 0.000 0.551 510 G N 0.979 109.849 108.800 0.118 0.000 2.162 510 G HA2 -0.328 3.634 3.960 0.002 0.000 0.260 510 G HA3 -0.328 3.634 3.960 0.002 0.000 0.260 510 G C 0.377 175.312 174.900 0.058 0.000 0.976 510 G CA -0.139 45.002 45.100 0.068 0.000 0.655 510 G HN 0.334 nan 8.290 nan 0.000 0.533 511 I N 1.171 121.790 120.570 0.080 0.000 2.598 511 I HA 0.390 4.562 4.170 0.002 0.000 0.284 511 I C 0.968 177.080 176.117 -0.008 0.000 1.140 511 I CA 0.077 61.398 61.300 0.035 0.000 1.420 511 I CB 0.397 38.417 38.000 0.032 0.000 1.387 511 I HN 0.476 nan 8.210 nan 0.000 0.553 512 R N 3.964 124.453 120.500 -0.020 0.000 2.846 512 R HA 0.416 4.758 4.340 0.002 0.000 0.263 512 R C -0.679 175.606 176.300 -0.024 0.000 1.080 512 R CA -1.204 54.863 56.100 -0.054 0.000 0.961 512 R CB -0.093 30.170 30.300 -0.061 0.000 1.231 512 R HN 0.380 nan 8.270 nan 0.000 0.465 513 N N -0.327 118.355 118.700 -0.030 0.000 2.359 513 N HA 0.229 4.970 4.740 0.002 0.000 0.261 513 N C 0.883 176.399 175.510 0.010 0.000 1.267 513 N CA 2.236 55.300 53.050 0.023 0.000 0.864 513 N CB 0.339 38.840 38.487 0.023 0.000 1.063 513 N HN 0.946 nan 8.380 nan 0.000 0.474 514 G N 1.372 110.183 108.800 0.018 0.000 2.195 514 G HA2 -0.270 3.692 3.960 0.002 0.000 0.246 514 G HA3 -0.270 3.692 3.960 0.002 0.000 0.246 514 G C 0.263 175.163 174.900 0.001 0.000 0.984 514 G CA 0.310 45.415 45.100 0.009 0.000 0.633 514 G HN 0.720 nan 8.290 nan 0.000 0.525 515 S N -0.105 115.595 115.700 -0.001 0.000 2.569 515 S HA 0.460 4.931 4.470 0.002 0.000 0.274 515 S C 0.600 175.191 174.600 -0.015 0.000 1.353 515 S CA 0.266 58.461 58.200 -0.008 0.000 1.023 515 S CB 1.085 64.281 63.200 -0.008 0.000 0.876 515 S HN 0.573 nan 8.310 nan 0.000 0.540 516 R N 1.803 122.289 120.500 -0.024 0.000 2.435 516 R HA 0.459 4.800 4.340 0.002 0.000 0.308 516 R C -1.246 175.024 176.300 -0.051 0.000 0.975 516 R CA -0.355 55.723 56.100 -0.037 0.000 0.867 516 R CB 0.422 30.701 30.300 -0.034 0.000 1.171 516 R HN 0.543 nan 8.270 nan 0.000 0.470 517 L N 2.686 123.868 121.223 -0.068 0.000 2.344 517 L HA 0.494 4.836 4.340 0.002 0.000 0.272 517 L C -0.187 176.615 176.870 -0.113 0.000 1.035 517 L CA -0.844 53.945 54.840 -0.085 0.000 0.807 517 L CB 1.779 43.783 42.059 -0.091 0.000 1.237 517 L HN 0.531 nan 8.230 nan 0.000 0.442 518 Q N 1.779 121.508 119.800 -0.119 0.000 2.401 518 Q HA 0.559 4.900 4.340 0.002 0.000 0.260 518 Q C -1.088 174.802 176.000 -0.183 0.000 1.034 518 Q CA -0.533 55.178 55.803 -0.153 0.000 0.737 518 Q CB 1.742 30.408 28.738 -0.120 0.000 1.227 518 Q HN 0.775 nan 8.270 nan 0.000 0.488 519 A N 3.981 126.657 122.820 -0.240 0.000 2.328 519 A HA 0.467 4.788 4.320 0.002 0.000 0.284 519 A C -0.666 176.694 177.584 -0.374 0.000 1.160 519 A CA -0.162 51.722 52.037 -0.256 0.000 0.818 519 A CB 0.614 19.475 19.000 -0.232 0.000 1.087 519 A HN 0.788 nan 8.150 nan 0.000 0.504 520 D N 0.578 120.756 120.400 -0.371 0.000 2.547 520 D HA 0.418 5.059 4.640 0.002 0.000 0.231 520 D C -1.575 174.441 176.300 -0.472 0.000 1.099 520 D CA -0.151 53.507 54.000 -0.570 0.000 0.901 520 D CB 2.215 42.461 40.800 -0.923 0.000 1.478 520 D HN 0.548 nan 8.370 nan 0.000 0.471 521 D N 1.875 122.006 120.400 -0.448 0.000 2.472 521 D HA 0.093 4.735 4.640 0.002 0.000 0.248 521 D C 0.632 176.864 176.300 -0.113 0.000 1.271 521 D CA -0.376 53.537 54.000 -0.145 0.000 0.888 521 D CB 0.009 40.844 40.800 0.059 0.000 1.337 521 D HN 0.179 nan 8.370 nan 0.000 0.526 522 F N 0.915 120.892 119.950 0.045 0.000 2.120 522 F HA -0.210 4.318 4.527 0.002 0.000 0.300 522 F C 2.308 178.145 175.800 0.062 0.000 1.095 522 F CA 0.594 58.620 58.000 0.043 0.000 1.249 522 F CB -0.319 38.698 39.000 0.028 0.000 0.995 522 F HN 0.338 nan 8.300 nan 0.000 0.480 523 L N 0.475 121.854 121.223 0.259 0.000 2.081 523 L HA -0.254 4.087 4.340 0.002 0.000 0.212 523 L C 1.860 178.823 176.870 0.154 0.000 1.080 523 L CA 1.986 56.946 54.840 0.200 0.000 0.754 523 L CB -0.785 41.394 42.059 0.200 0.000 0.893 523 L HN 0.271 nan 8.230 nan 0.000 0.433 524 Q N -1.328 118.547 119.800 0.125 0.000 2.319 524 Q HA 0.039 4.380 4.340 0.002 0.000 0.202 524 Q C 0.129 176.155 176.000 0.044 0.000 0.896 524 Q CA 0.522 56.351 55.803 0.044 0.000 0.942 524 Q CB 0.265 29.033 28.738 0.050 0.000 1.083 524 Q HN 0.515 nan 8.270 nan 0.000 0.510 525 D N -0.068 120.376 120.400 0.073 0.000 2.772 525 D HA -0.251 4.390 4.640 0.002 0.000 0.233 525 D C -1.448 174.895 176.300 0.071 0.000 1.143 525 D CA 0.511 54.545 54.000 0.058 0.000 0.700 525 D CB -1.149 39.683 40.800 0.053 0.000 1.076 525 D HN 0.359 nan 8.370 nan 0.000 0.430 526 Y N 0.347 120.576 120.300 -0.119 0.000 2.352 526 Y HA 0.616 5.167 4.550 0.002 0.000 0.339 526 Y C -0.457 175.333 175.900 -0.183 0.000 0.992 526 Y CA -0.590 57.436 58.100 -0.124 0.000 1.100 526 Y CB 1.580 39.985 38.460 -0.092 0.000 1.192 526 Y HN -0.013 nan 8.280 nan 0.000 0.458 527 T N 7.536 121.819 114.554 -0.453 0.000 2.876 527 T HA 0.561 4.912 4.350 0.002 0.000 0.289 527 T C -1.768 172.525 174.700 -0.678 0.000 1.014 527 T CA -0.580 61.190 62.100 -0.550 0.000 0.986 527 T CB 1.556 70.254 68.868 -0.282 0.000 1.021 527 T HN 0.549 nan 8.240 nan 0.000 0.458 528 L N 3.687 124.532 121.223 -0.630 0.000 2.518 528 L HA 0.513 4.855 4.340 0.002 0.000 0.262 528 L C -1.195 175.447 176.870 -0.380 0.000 0.982 528 L CA -0.563 53.960 54.840 -0.528 0.000 0.873 528 L CB 0.745 42.396 42.059 -0.681 0.000 1.198 528 L HN 0.625 nan 8.230 nan 0.000 0.427 529 L N 5.649 126.708 121.223 -0.273 0.000 2.455 529 L HA 0.289 4.631 4.340 0.002 0.000 0.272 529 L C -0.273 176.458 176.870 -0.230 0.000 1.174 529 L CA 0.394 55.111 54.840 -0.205 0.000 0.869 529 L CB 0.409 42.386 42.059 -0.137 0.000 1.130 529 L HN 0.552 nan 8.230 nan 0.000 0.474 530 I N 3.897 124.357 120.570 -0.184 0.000 2.411 530 I HA 0.217 4.388 4.170 0.002 0.000 0.284 530 I C -0.355 175.716 176.117 -0.076 0.000 1.012 530 I CA -0.441 60.769 61.300 -0.151 0.000 1.119 530 I CB 1.202 39.127 38.000 -0.124 0.000 1.261 530 I HN 0.568 nan 8.210 nan 0.000 0.448 531 N N 7.365 126.035 118.700 -0.050 0.000 2.408 531 N HA 0.307 5.048 4.740 0.002 0.000 0.257 531 N C -0.437 175.076 175.510 0.005 0.000 1.064 531 N CA -0.334 52.705 53.050 -0.019 0.000 0.952 531 N CB 1.739 40.221 38.487 -0.009 0.000 1.093 531 N HN 0.362 nan 8.380 nan 0.000 0.490 532 I N 2.715 123.288 120.570 0.004 0.000 2.395 532 I HA 0.237 4.408 4.170 0.002 0.000 0.289 532 I C 0.488 176.625 176.117 0.034 0.000 1.023 532 I CA -0.331 60.980 61.300 0.019 0.000 1.350 532 I CB 0.834 38.840 38.000 0.009 0.000 1.409 532 I HN 0.317 nan 8.210 nan 0.000 0.507 533 L N 6.772 128.022 121.223 0.046 0.000 2.401 533 L HA 0.322 4.663 4.340 0.002 0.000 0.263 533 L C -0.154 176.753 176.870 0.062 0.000 1.004 533 L CA -0.770 54.103 54.840 0.055 0.000 0.881 533 L CB 0.602 42.688 42.059 0.045 0.000 1.219 533 L HN 0.603 nan 8.230 nan 0.000 0.441 534 H N 2.952 122.017 119.070 -0.009 0.000 3.094 534 H HA 0.138 4.695 4.556 0.002 0.000 0.320 534 H C -0.551 174.778 175.328 0.001 0.000 1.000 534 H CA 1.131 57.167 56.048 -0.019 0.000 1.413 534 H CB 0.690 30.425 29.762 -0.045 0.000 1.405 534 H HN 0.478 nan 8.280 nan 0.000 0.586 535 S N 3.605 118.974 115.700 -0.553 0.000 2.536 535 S HA 0.131 4.603 4.470 0.002 0.000 0.246 535 S C 0.333 174.712 174.600 -0.368 0.000 1.077 535 S CA -0.720 57.286 58.200 -0.323 0.000 1.091 535 S CB 0.499 63.625 63.200 -0.123 0.000 1.148 535 S HN 0.884 nan 8.310 nan 0.000 0.447 536 E N 2.598 122.616 120.200 -0.304 0.000 2.008 536 E HA -0.078 4.273 4.350 0.002 0.000 0.191 536 E C -0.154 176.412 176.600 -0.057 0.000 0.986 536 E CA 0.638 56.960 56.400 -0.129 0.000 0.807 536 E CB -0.036 29.682 29.700 0.030 0.000 0.766 536 E HN 0.618 nan 8.360 nan 0.000 0.450 537 D N 0.620 121.002 120.400 -0.029 0.000 2.545 537 D HA 0.083 4.725 4.640 0.002 0.000 0.227 537 D C 0.374 176.658 176.300 -0.027 0.000 1.150 537 D CA 0.062 54.052 54.000 -0.016 0.000 1.046 537 D CB 0.214 41.013 40.800 -0.000 0.000 1.098 537 D HN 0.039 nan 8.370 nan 0.000 0.502 538 L N 1.432 122.633 121.223 -0.036 0.000 2.356 538 L HA 0.466 4.807 4.340 0.002 0.000 0.193 538 L C 1.078 177.927 176.870 -0.035 0.000 1.087 538 L CA 0.602 55.418 54.840 -0.039 0.000 0.817 538 L CB 0.112 42.142 42.059 -0.049 0.000 1.035 538 L HN 0.456 nan 8.230 nan 0.000 0.482 539 G N -0.958 107.822 108.800 -0.033 0.000 2.341 539 G HA2 0.206 4.168 3.960 0.002 0.000 0.299 539 G HA3 0.206 4.168 3.960 0.002 0.000 0.299 539 G C -1.757 173.126 174.900 -0.027 0.000 1.274 539 G CA -0.791 44.290 45.100 -0.032 0.000 0.853 539 G HN -0.130 nan 8.290 nan 0.000 0.493 540 K N 0.267 120.650 120.400 -0.028 0.000 2.206 540 K HA 0.515 4.836 4.320 0.002 0.000 0.264 540 K C -0.789 175.794 176.600 -0.028 0.000 0.967 540 K CA -0.425 55.849 56.287 -0.021 0.000 0.844 540 K CB 1.721 34.212 32.500 -0.016 0.000 1.099 540 K HN 0.469 nan 8.250 nan 0.000 0.441 541 D N 0.256 120.644 120.400 -0.020 0.000 3.059 541 D HA -0.141 4.500 4.640 0.002 0.000 0.220 541 D C -0.715 175.559 176.300 -0.044 0.000 1.169 541 D CA 0.976 54.963 54.000 -0.022 0.000 0.902 541 D CB -0.892 39.895 40.800 -0.023 0.000 1.116 541 D HN 0.174 nan 8.370 nan 0.000 0.417 542 V N 0.589 120.470 119.914 -0.056 0.000 2.204 542 V HA 0.136 4.258 4.120 0.002 0.000 0.264 542 V C 1.486 177.533 176.094 -0.079 0.000 1.106 542 V CA -0.583 61.654 62.300 -0.106 0.000 0.947 542 V CB 1.276 33.027 31.823 -0.120 0.000 1.164 542 V HN 0.029 nan 8.190 nan 0.000 0.461 543 E N 2.581 122.766 120.200 -0.025 0.000 2.095 543 E HA -0.197 4.155 4.350 0.002 0.000 0.212 543 E C 0.671 177.365 176.600 0.156 0.000 1.044 543 E CA 2.236 58.692 56.400 0.092 0.000 0.857 543 E CB 0.090 29.915 29.700 0.208 0.000 0.764 543 E HN 0.797 nan 8.360 nan 0.000 0.462 544 F N -0.866 119.053 119.950 -0.051 0.000 3.012 544 F HA 0.569 5.097 4.527 0.002 0.000 0.346 544 F C -1.410 174.357 175.800 -0.055 0.000 1.239 544 F CA -1.152 56.813 58.000 -0.057 0.000 1.028 544 F CB 1.303 40.261 39.000 -0.070 0.000 1.497 544 F HN -0.139 nan 8.300 nan 0.000 0.521 545 E N -0.006 120.204 120.200 0.017 0.000 2.748 545 E HA 0.464 4.815 4.350 0.002 0.000 0.320 545 E C -2.276 174.400 176.600 0.126 0.000 0.996 545 E CA -1.005 55.327 56.400 -0.113 0.000 0.835 545 E CB 1.248 30.879 29.700 -0.116 0.000 1.265 545 E HN 0.549 nan 8.360 nan 0.000 0.420 546 V N 2.374 122.368 119.914 0.133 0.000 2.732 546 V HA 0.190 4.312 4.120 0.002 0.000 0.297 546 V C 0.267 176.445 176.094 0.140 0.000 1.060 546 V CA -0.779 61.636 62.300 0.191 0.000 1.038 546 V CB 1.592 33.559 31.823 0.241 0.000 1.003 546 V HN 0.643 nan 8.190 nan 0.000 0.481 547 V N 4.260 124.262 119.914 0.147 0.000 2.370 547 V HA 0.574 4.696 4.120 0.002 0.000 0.257 547 V C 1.108 177.281 176.094 0.132 0.000 1.064 547 V CA 1.232 63.599 62.300 0.111 0.000 0.975 547 V CB -0.131 31.747 31.823 0.093 0.000 1.067 547 V HN 1.246 nan 8.190 nan 0.000 0.485 548 G N 3.552 112.417 108.800 0.108 0.000 2.870 548 G HA2 -0.076 3.886 3.960 0.002 0.000 0.216 548 G HA3 -0.076 3.886 3.960 0.002 0.000 0.216 548 G C -0.314 174.637 174.900 0.086 0.000 0.973 548 G CA -0.531 44.631 45.100 0.104 0.000 0.807 548 G HN 0.586 nan 8.290 nan 0.000 0.573 549 D N 0.181 120.625 120.400 0.074 0.000 2.449 549 D HA 0.874 5.515 4.640 0.002 0.000 0.250 549 D C 0.523 176.831 176.300 0.014 0.000 1.050 549 D CA 0.501 54.528 54.000 0.045 0.000 1.024 549 D CB 1.818 42.643 40.800 0.041 0.000 1.218 549 D HN 0.537 nan 8.370 nan 0.000 0.566 550 A N 0.000 122.819 122.820 -0.002 0.000 2.254 550 A HA 0.000 4.321 4.320 0.002 0.000 0.244 550 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 550 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 550 A HN 0.000 nan 8.150 nan 0.000 0.486