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 2fqe_1_A DATA FIRST_RESID 31 DATA SEQUENCE RPTLPIPDLL TTDARNRIQL TIGAGQSTFG GKTATTWGYN GNLLGPAVKL DATA SEQUENCE QRGKAVTVDI YNQLTEETTL HWHGLEVPGE VDGGPQGIIP PGGKRSVTLN DATA SEQUENCE VDQPAATCWF HPHQHGKTGR QVAMGLAGLV VIEDDEILKL MLPKQWGIDD DATA SEQUENCE VPVIVQDKKF SADGQIDYQL DVMTAAVGWF GDTLLTNGAI YPQHAAPRGW DATA SEQUENCE LRLRLLNGCN ARSLNFATSD NRPLYVIASD GGLLPEPVKV SELPVLMGER DATA SEQUENCE FEVLVEVNDN KPFDLVTLPV SQMGMAIAPF DKPHPVMRIQ PIAISASGAL DATA SEQUENCE PDTLSSLPAL PSLEGLTVRK LQLSMDPMLD MMGMQMLMEK YGDQAMAGMX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXDFHHANKI NGQAFDMNKP MFAAAKGQYE DATA SEQUENCE RWVISGVGDM MLHPFHIHGT QFRILSENGK PPAAHRAGWK DTVKVEGNVS DATA SEQUENCE EVLVKFNHDA PKEHAYMAHC HLLEHEDTGM MLGFTV 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 31 R HA 0.000 nan 4.340 nan 0.000 0.208 31 R C 0.000 176.242 176.300 -0.097 0.000 0.893 31 R CA 0.000 56.003 56.100 -0.162 0.000 0.921 31 R CB 0.000 30.130 30.300 -0.284 0.000 0.687 32 P HA 0.003 nan 4.420 nan 0.000 0.269 32 P C -0.216 177.067 177.300 -0.028 0.000 1.209 32 P CA -0.124 62.956 63.100 -0.033 0.000 0.776 32 P CB 0.486 32.181 31.700 -0.008 0.000 0.876 33 T N -0.068 114.474 114.554 -0.020 0.000 2.918 33 T HA 0.158 4.515 4.350 0.012 0.000 0.302 33 T C 0.442 175.156 174.700 0.024 0.000 1.045 33 T CA -0.890 61.205 62.100 -0.008 0.000 1.114 33 T CB 0.248 69.108 68.868 -0.013 0.000 0.965 33 T HN 0.292 nan 8.240 nan 0.000 0.540 34 L N 4.357 125.613 121.223 0.054 0.000 2.562 34 L HA 0.308 4.655 4.340 0.012 0.000 0.271 34 L C -2.270 174.629 176.870 0.049 0.000 1.167 34 L CA -1.452 53.425 54.840 0.060 0.000 0.917 34 L CB -0.461 41.643 42.059 0.075 0.000 1.187 34 L HN 0.525 nan 8.230 nan 0.000 0.482 35 P HA 0.146 nan 4.420 nan 0.000 0.268 35 P C -0.965 176.351 177.300 0.026 0.000 1.204 35 P CA 0.073 63.200 63.100 0.044 0.000 0.768 35 P CB 0.420 32.155 31.700 0.058 0.000 0.842 36 I N 4.688 125.280 120.570 0.037 0.000 2.355 36 I HA 0.274 4.452 4.170 0.012 0.000 0.288 36 I C -2.122 174.083 176.117 0.147 0.000 0.999 36 I CA -2.998 58.310 61.300 0.015 0.000 1.163 36 I CB 0.779 38.752 38.000 -0.045 0.000 1.316 36 I HN 0.142 nan 8.210 nan 0.000 0.454 37 P HA 0.031 nan 4.420 nan 0.000 0.264 37 P C -0.358 177.193 177.300 0.417 0.000 1.183 37 P CA 0.098 63.372 63.100 0.289 0.000 0.763 37 P CB 0.543 32.432 31.700 0.315 0.000 0.807 38 D N 1.977 122.549 120.400 0.287 0.000 2.424 38 D HA 0.043 4.690 4.640 0.012 0.000 0.244 38 D C 0.094 176.481 176.300 0.145 0.000 1.134 38 D CA 0.049 54.193 54.000 0.241 0.000 0.881 38 D CB 0.823 41.717 40.800 0.156 0.000 1.191 38 D HN 0.178 nan 8.370 nan 0.000 0.445 39 L N 3.808 125.020 121.223 -0.017 0.000 2.342 39 L HA 0.128 4.476 4.340 0.012 0.000 0.285 39 L C -0.758 176.030 176.870 -0.137 0.000 1.095 39 L CA -0.254 54.401 54.840 -0.308 0.000 0.843 39 L CB 0.431 42.068 42.059 -0.703 0.000 1.201 39 L HN 0.217 nan 8.230 nan 0.000 0.445 40 L N 5.929 127.105 121.223 -0.078 0.000 2.262 40 L HA 0.572 4.919 4.340 0.012 0.000 0.288 40 L C 0.237 177.079 176.870 -0.048 0.000 1.035 40 L CA 0.133 54.960 54.840 -0.022 0.000 0.820 40 L CB 1.036 43.120 42.059 0.042 0.000 1.204 40 L HN 0.770 nan 8.230 nan 0.000 0.424 41 T N 0.347 114.871 114.554 -0.050 0.000 2.948 41 T HA 0.619 4.976 4.350 0.012 0.000 0.285 41 T C 0.313 174.987 174.700 -0.042 0.000 1.019 41 T CA -0.187 61.878 62.100 -0.058 0.000 1.013 41 T CB 0.899 69.728 68.868 -0.065 0.000 1.117 41 T HN 0.720 nan 8.240 nan 0.000 0.533 42 T N 0.550 115.073 114.554 -0.051 0.000 2.906 42 T HA 0.294 4.651 4.350 0.012 0.000 0.320 42 T C 0.104 174.786 174.700 -0.030 0.000 1.088 42 T CA -0.572 61.501 62.100 -0.044 0.000 1.120 42 T CB -0.101 68.734 68.868 -0.055 0.000 1.000 42 T HN 0.869 nan 8.240 nan 0.000 0.550 43 D N 0.950 121.336 120.400 -0.022 0.000 2.478 43 D HA 0.439 5.087 4.640 0.012 0.000 0.269 43 D C 1.446 177.736 176.300 -0.017 0.000 1.232 43 D CA -0.492 53.500 54.000 -0.014 0.000 1.059 43 D CB 0.118 40.916 40.800 -0.005 0.000 1.104 43 D HN 0.566 nan 8.370 nan 0.000 0.566 44 A N -0.692 122.121 122.820 -0.013 0.000 2.125 44 A HA -0.126 4.201 4.320 0.012 0.000 0.219 44 A C 1.854 179.428 177.584 -0.016 0.000 1.156 44 A CA 0.929 52.958 52.037 -0.014 0.000 0.671 44 A CB -0.545 18.449 19.000 -0.010 0.000 0.794 44 A HN 0.496 nan 8.150 nan 0.000 0.459 45 R N -0.728 119.763 120.500 -0.015 0.000 2.466 45 R HA 0.111 4.458 4.340 0.012 0.000 0.279 45 R C -0.366 175.919 176.300 -0.026 0.000 0.976 45 R CA -0.047 56.042 56.100 -0.018 0.000 1.081 45 R CB 0.116 30.409 30.300 -0.012 0.000 1.215 45 R HN 0.432 nan 8.270 nan 0.000 0.546 46 N N 1.534 120.216 118.700 -0.031 0.000 2.754 46 N HA -0.177 4.571 4.740 0.012 0.000 0.248 46 N C -0.908 174.573 175.510 -0.049 0.000 1.093 46 N CA 1.085 54.108 53.050 -0.044 0.000 0.699 46 N CB -0.719 37.738 38.487 -0.050 0.000 1.016 46 N HN 0.367 nan 8.380 nan 0.000 0.552 47 R N -0.131 120.348 120.500 -0.035 0.000 2.854 47 R HA 0.773 5.120 4.340 0.012 0.000 0.271 47 R C -0.009 176.280 176.300 -0.019 0.000 0.996 47 R CA -0.699 55.384 56.100 -0.029 0.000 0.961 47 R CB 1.802 32.097 30.300 -0.008 0.000 1.182 47 R HN 0.041 nan 8.270 nan 0.000 0.479 48 I N 1.257 121.819 120.570 -0.013 0.000 2.619 48 I HA 0.210 4.388 4.170 0.012 0.000 0.292 48 I C -0.590 175.559 176.117 0.052 0.000 1.100 48 I CA -0.740 60.565 61.300 0.008 0.000 1.043 48 I CB 2.498 40.487 38.000 -0.019 0.000 1.239 48 I HN 0.304 nan 8.210 nan 0.000 0.420 49 Q N 6.366 126.221 119.800 0.092 0.000 2.271 49 Q HA 0.630 4.977 4.340 0.012 0.000 0.258 49 Q C -1.309 174.792 176.000 0.169 0.000 0.936 49 Q CA -0.680 55.230 55.803 0.179 0.000 0.909 49 Q CB 2.811 31.659 28.738 0.184 0.000 1.253 49 Q HN 0.490 nan 8.270 nan 0.000 0.440 50 L N 2.072 123.423 121.223 0.213 0.000 2.376 50 L HA 0.460 4.807 4.340 0.012 0.000 0.275 50 L C -0.465 176.590 176.870 0.309 0.000 0.987 50 L CA -0.518 54.449 54.840 0.210 0.000 0.828 50 L CB 2.148 44.261 42.059 0.089 0.000 1.249 50 L HN 0.503 nan 8.230 nan 0.000 0.409 51 T N 4.213 118.931 114.554 0.273 0.000 2.771 51 T HA 0.574 4.931 4.350 0.012 0.000 0.281 51 T C -0.030 174.795 174.700 0.208 0.000 0.982 51 T CA -0.291 61.948 62.100 0.231 0.000 0.978 51 T CB 1.193 70.118 68.868 0.095 0.000 0.930 51 T HN 0.267 nan 8.240 nan 0.000 0.447 52 I N 2.879 123.540 120.570 0.153 0.000 2.312 52 I HA 0.662 4.839 4.170 0.012 0.000 0.290 52 I C 0.790 176.843 176.117 -0.108 0.000 1.008 52 I CA -0.372 60.934 61.300 0.011 0.000 1.226 52 I CB 1.119 39.124 38.000 0.008 0.000 1.371 52 I HN 0.728 nan 8.210 nan 0.000 0.468 53 G N 3.981 112.687 108.800 -0.156 0.000 2.692 53 G HA2 0.733 4.700 3.960 0.012 0.000 0.291 53 G HA3 0.733 4.700 3.960 0.012 0.000 0.291 53 G C -1.778 173.022 174.900 -0.166 0.000 1.423 53 G CA -0.671 44.329 45.100 -0.166 0.000 0.843 53 G HN 0.718 nan 8.290 nan 0.000 0.486 54 A N -0.740 121.994 122.820 -0.144 0.000 2.312 54 A HA 0.974 5.301 4.320 0.012 0.000 0.326 54 A C 0.607 178.244 177.584 0.089 0.000 1.172 54 A CA 0.340 52.399 52.037 0.038 0.000 0.821 54 A CB 1.370 20.398 19.000 0.047 0.000 1.166 54 A HN 1.910 nan 8.150 nan 0.000 0.493 55 G N 0.157 109.048 108.800 0.151 0.000 3.085 55 G HA2 0.591 4.558 3.960 0.012 0.000 0.264 55 G HA3 0.591 4.558 3.960 0.012 0.000 0.264 55 G C -1.533 173.437 174.900 0.117 0.000 1.206 55 G CA -0.323 44.840 45.100 0.104 0.000 0.809 55 G HN 0.621 nan 8.290 nan 0.000 0.592 56 Q N -0.224 119.624 119.800 0.080 0.000 2.347 56 Q HA 0.686 5.033 4.340 0.012 0.000 0.271 56 Q C -1.125 174.885 176.000 0.018 0.000 1.064 56 Q CA -0.501 55.342 55.803 0.066 0.000 0.800 56 Q CB 2.169 30.933 28.738 0.043 0.000 1.304 56 Q HN 0.436 nan 8.270 nan 0.000 0.438 57 S N 0.227 115.919 115.700 -0.013 0.000 2.638 57 S HA 0.722 5.199 4.470 0.012 0.000 0.302 57 S C -0.662 173.733 174.600 -0.342 0.000 1.096 57 S CA -0.555 57.515 58.200 -0.217 0.000 0.953 57 S CB 1.828 64.834 63.200 -0.323 0.000 1.107 57 S HN 0.455 nan 8.310 nan 0.000 0.503 58 T N 2.295 116.542 114.554 -0.512 0.000 2.792 58 T HA 0.622 4.979 4.350 0.012 0.000 0.280 58 T C -1.331 172.980 174.700 -0.648 0.000 0.990 58 T CA -0.209 61.644 62.100 -0.413 0.000 0.960 58 T CB 0.072 68.817 68.868 -0.205 0.000 0.939 58 T HN 0.345 nan 8.240 nan 0.000 0.439 59 F N 0.969 120.846 119.950 -0.122 0.000 2.493 59 F HA 0.544 5.079 4.527 0.013 0.000 0.329 59 F C 1.204 176.871 175.800 -0.221 0.000 1.126 59 F CA -0.999 56.880 58.000 -0.202 0.000 0.937 59 F CB 1.500 40.233 39.000 -0.446 0.000 1.146 59 F HN 0.802 nan 8.300 nan 0.000 0.442 60 G N 2.022 110.838 108.800 0.027 0.000 2.424 60 G HA2 0.105 4.073 3.960 0.012 0.000 0.294 60 G HA3 0.105 4.073 3.960 0.012 0.000 0.294 60 G C 1.140 176.023 174.900 -0.029 0.000 0.939 60 G CA 0.918 46.014 45.100 -0.006 0.000 1.143 60 G HN 1.823 nan 8.290 nan 0.000 0.507 61 G N -1.137 107.642 108.800 -0.035 0.000 2.336 61 G HA2 -0.273 3.695 3.960 0.012 0.000 0.233 61 G HA3 -0.273 3.695 3.960 0.012 0.000 0.233 61 G C 0.488 175.368 174.900 -0.034 0.000 1.053 61 G CA 0.889 45.970 45.100 -0.032 0.000 0.625 61 G HN 1.059 nan 8.290 nan 0.000 0.511 62 K N 2.336 122.714 120.400 -0.038 0.000 2.183 62 K HA 0.548 4.875 4.320 0.012 0.000 0.274 62 K C 0.685 177.280 176.600 -0.007 0.000 1.009 62 K CA 0.252 56.528 56.287 -0.018 0.000 0.888 62 K CB 1.372 33.863 32.500 -0.015 0.000 1.078 62 K HN 0.397 nan 8.250 nan 0.000 0.459 63 T N -0.402 114.157 114.554 0.008 0.000 2.918 63 T HA 0.551 4.908 4.350 0.012 0.000 0.302 63 T C -0.016 174.748 174.700 0.107 0.000 1.045 63 T CA -0.919 61.196 62.100 0.025 0.000 1.114 63 T CB 1.223 70.101 68.868 0.017 0.000 0.965 63 T HN 0.554 nan 8.240 nan 0.000 0.540 64 A N 1.967 124.885 122.820 0.164 0.000 2.515 64 A HA 0.654 4.981 4.320 0.012 0.000 0.298 64 A C 0.149 177.858 177.584 0.207 0.000 1.059 64 A CA -1.020 51.169 52.037 0.254 0.000 0.698 64 A CB 1.311 20.606 19.000 0.492 0.000 1.289 64 A HN 0.844 nan 8.150 nan 0.000 0.404 65 T N 2.745 117.402 114.554 0.171 0.000 2.834 65 T HA 0.487 4.845 4.350 0.012 0.000 0.298 65 T C 0.564 175.355 174.700 0.153 0.000 0.966 65 T CA 0.939 63.133 62.100 0.158 0.000 1.141 65 T CB -0.082 68.872 68.868 0.143 0.000 0.905 65 T HN 1.017 nan 8.240 nan 0.000 0.535 66 T N 0.236 114.908 114.554 0.196 0.000 2.901 66 T HA 0.710 5.067 4.350 0.012 0.000 0.293 66 T C -1.472 173.437 174.700 0.350 0.000 1.084 66 T CA -1.058 61.148 62.100 0.178 0.000 1.008 66 T CB 1.357 70.371 68.868 0.242 0.000 1.170 66 T HN 0.462 nan 8.240 nan 0.000 0.509 67 W N -0.029 121.274 121.300 0.005 0.000 2.689 67 W HA 0.805 5.473 4.660 0.013 0.000 0.340 67 W C 0.329 176.795 176.519 -0.089 0.000 1.060 67 W CA -0.996 56.314 57.345 -0.058 0.000 1.218 67 W CB 1.919 31.313 29.460 -0.109 0.000 1.410 67 W HN 1.248 nan 8.180 nan 0.000 0.528 68 G N 0.636 109.484 108.800 0.081 0.000 2.684 68 G HA2 0.611 4.579 3.960 0.012 0.000 0.290 68 G HA3 0.611 4.579 3.960 0.012 0.000 0.290 68 G C -2.545 172.275 174.900 -0.133 0.000 1.425 68 G CA -0.795 44.292 45.100 -0.021 0.000 0.822 68 G HN 0.151 nan 8.290 nan 0.000 0.482 69 Y N 0.753 121.151 120.300 0.163 0.000 2.326 69 Y HA 0.319 4.876 4.550 0.012 0.000 0.337 69 Y C 0.755 176.752 175.900 0.162 0.000 1.023 69 Y CA -0.834 57.376 58.100 0.184 0.000 1.143 69 Y CB 1.391 40.029 38.460 0.296 0.000 1.183 69 Y HN 0.499 nan 8.280 nan 0.000 0.485 70 N N 1.585 120.447 118.700 0.270 0.000 2.725 70 N HA -0.156 4.591 4.740 0.012 0.000 0.251 70 N C -0.107 175.490 175.510 0.145 0.000 1.031 70 N CA 1.327 54.486 53.050 0.182 0.000 0.720 70 N CB -0.968 37.634 38.487 0.191 0.000 0.930 70 N HN 1.120 nan 8.380 nan 0.000 0.543 71 G N -1.342 107.530 108.800 0.119 0.000 2.341 71 G HA2 0.071 4.038 3.960 0.012 0.000 0.293 71 G HA3 0.071 4.038 3.960 0.012 0.000 0.293 71 G C 0.182 175.136 174.900 0.090 0.000 1.298 71 G CA -0.303 44.857 45.100 0.099 0.000 0.868 71 G HN 0.049 nan 8.290 nan 0.000 0.540 72 N N -1.077 117.676 118.700 0.087 0.000 2.416 72 N HA 0.133 4.880 4.740 0.012 0.000 0.177 72 N C 0.238 175.823 175.510 0.126 0.000 1.036 72 N CA 0.925 54.032 53.050 0.095 0.000 0.901 72 N CB 0.484 39.014 38.487 0.072 0.000 0.976 72 N HN 0.482 nan 8.380 nan 0.000 0.444 73 L N 0.165 121.463 121.223 0.125 0.000 2.513 73 L HA 0.301 4.648 4.340 0.012 0.000 0.261 73 L C -0.190 176.769 176.870 0.148 0.000 0.945 73 L CA -0.388 54.542 54.840 0.150 0.000 0.848 73 L CB 1.182 43.344 42.059 0.172 0.000 1.334 73 L HN 0.013 nan 8.230 nan 0.000 0.407 74 L N 2.062 123.374 121.223 0.148 0.000 6.706 74 L HA -0.063 4.284 4.340 0.012 0.000 0.053 74 L C 0.610 177.618 176.870 0.230 0.000 1.950 74 L CA 1.400 56.340 54.840 0.166 0.000 1.620 74 L CB -1.744 40.405 42.059 0.150 0.000 2.781 74 L HN 1.069 nan 8.230 nan 0.000 1.068 75 G N -2.045 106.892 108.800 0.228 0.000 2.441 75 G HA2 0.566 4.533 3.960 0.012 0.000 0.294 75 G HA3 0.566 4.533 3.960 0.012 0.000 0.294 75 G C -3.189 171.859 174.900 0.247 0.000 1.393 75 G CA -0.037 45.247 45.100 0.307 0.000 0.796 75 G HN 0.461 nan 8.290 nan 0.000 0.494 76 P HA 0.519 nan 4.420 nan 0.000 0.277 76 P C -0.500 176.971 177.300 0.284 0.000 1.271 76 P CA -0.132 63.128 63.100 0.266 0.000 0.795 76 P CB 1.417 33.263 31.700 0.244 0.000 1.101 77 A N 1.164 124.122 122.820 0.230 0.000 2.294 77 A HA 0.394 4.722 4.320 0.012 0.000 0.316 77 A C -0.035 177.598 177.584 0.082 0.000 1.359 77 A CA -0.620 51.523 52.037 0.177 0.000 0.956 77 A CB -0.363 18.691 19.000 0.091 0.000 1.155 77 A HN 0.305 nan 8.150 nan 0.000 0.544 78 V N 3.666 123.698 119.914 0.197 0.000 2.470 78 V HA 0.119 4.246 4.120 0.012 0.000 0.276 78 V C 0.639 176.735 176.094 0.004 0.000 1.040 78 V CA 0.113 62.474 62.300 0.101 0.000 1.008 78 V CB 0.830 32.745 31.823 0.153 0.000 0.990 78 V HN 0.834 nan 8.190 nan 0.000 0.477 79 K N 5.886 126.242 120.400 -0.075 0.000 2.240 79 K HA 0.671 4.998 4.320 0.012 0.000 0.271 79 K C -1.187 175.353 176.600 -0.100 0.000 1.018 79 K CA -0.505 55.714 56.287 -0.113 0.000 0.874 79 K CB 0.784 33.184 32.500 -0.168 0.000 1.098 79 K HN 0.597 nan 8.250 nan 0.000 0.458 80 L N 2.704 123.870 121.223 -0.096 0.000 2.354 80 L HA 0.437 4.785 4.340 0.012 0.000 0.264 80 L C -0.730 176.087 176.870 -0.089 0.000 1.008 80 L CA -1.220 53.554 54.840 -0.110 0.000 0.819 80 L CB 2.051 44.024 42.059 -0.142 0.000 1.339 80 L HN 0.546 nan 8.230 nan 0.000 0.420 81 Q N 1.637 121.385 119.800 -0.087 0.000 2.316 81 Q HA 0.336 4.683 4.340 0.012 0.000 0.264 81 Q C -0.608 175.349 176.000 -0.072 0.000 0.987 81 Q CA -0.556 55.205 55.803 -0.069 0.000 0.852 81 Q CB 1.688 30.390 28.738 -0.059 0.000 1.287 81 Q HN 0.389 nan 8.270 nan 0.000 0.448 82 R N 2.177 122.640 120.500 -0.061 0.000 2.502 82 R HA 0.231 4.579 4.340 0.012 0.000 0.292 82 R C 0.407 176.675 176.300 -0.052 0.000 0.998 82 R CA 1.684 57.748 56.100 -0.059 0.000 1.056 82 R CB -0.227 30.044 30.300 -0.048 0.000 0.939 82 R HN 0.995 nan 8.270 nan 0.000 0.411 83 G N 3.071 111.839 108.800 -0.055 0.000 2.157 83 G HA2 -0.270 3.697 3.960 0.012 0.000 0.248 83 G HA3 -0.270 3.697 3.960 0.012 0.000 0.248 83 G C -0.310 174.559 174.900 -0.051 0.000 0.979 83 G CA 0.176 45.249 45.100 -0.045 0.000 0.650 83 G HN 0.553 nan 8.290 nan 0.000 0.529 84 K N 0.323 120.683 120.400 -0.066 0.000 2.345 84 K HA 0.716 5.043 4.320 0.012 0.000 0.255 84 K C 0.115 176.658 176.600 -0.094 0.000 0.934 84 K CA -0.103 56.141 56.287 -0.071 0.000 0.801 84 K CB 2.112 34.571 32.500 -0.069 0.000 1.137 84 K HN 0.453 nan 8.250 nan 0.000 0.424 85 A N 2.196 124.962 122.820 -0.090 0.000 2.309 85 A HA 0.565 4.892 4.320 0.012 0.000 0.298 85 A C -0.203 177.310 177.584 -0.118 0.000 1.165 85 A CA -0.561 51.410 52.037 -0.110 0.000 0.821 85 A CB 0.454 19.399 19.000 -0.092 0.000 1.102 85 A HN 0.514 nan 8.150 nan 0.000 0.500 86 V N -0.176 119.645 119.914 -0.154 0.000 2.823 86 V HA 0.836 4.963 4.120 0.012 0.000 0.312 86 V C -0.245 175.752 176.094 -0.161 0.000 1.072 86 V CA -0.515 61.695 62.300 -0.150 0.000 0.937 86 V CB 1.611 33.331 31.823 -0.171 0.000 1.013 86 V HN 0.729 nan 8.190 nan 0.000 0.430 87 T N 3.159 117.639 114.554 -0.123 0.000 2.771 87 T HA 0.626 4.984 4.350 0.012 0.000 0.281 87 T C -0.298 174.342 174.700 -0.099 0.000 0.982 87 T CA -0.309 61.723 62.100 -0.113 0.000 0.978 87 T CB 1.305 70.125 68.868 -0.081 0.000 0.930 87 T HN 0.741 nan 8.240 nan 0.000 0.447 88 V N 4.070 123.921 119.914 -0.105 0.000 2.370 88 V HA 0.312 4.439 4.120 0.012 0.000 0.283 88 V C -0.203 175.863 176.094 -0.046 0.000 1.023 88 V CA -0.971 61.297 62.300 -0.052 0.000 0.857 88 V CB 1.366 33.187 31.823 -0.004 0.000 0.985 88 V HN 0.800 nan 8.190 nan 0.000 0.443 89 D N 5.427 125.805 120.400 -0.037 0.000 2.313 89 D HA 0.484 5.131 4.640 0.012 0.000 0.239 89 D C -0.302 175.888 176.300 -0.182 0.000 1.142 89 D CA 0.090 54.004 54.000 -0.144 0.000 0.847 89 D CB 1.983 42.732 40.800 -0.084 0.000 1.082 89 D HN 0.371 nan 8.370 nan 0.000 0.480 90 I N 2.642 123.044 120.570 -0.281 0.000 2.362 90 I HA 0.210 4.387 4.170 0.012 0.000 0.289 90 I C -0.743 175.204 176.117 -0.283 0.000 0.994 90 I CA -0.872 60.343 61.300 -0.142 0.000 1.158 90 I CB 0.873 38.837 38.000 -0.059 0.000 1.315 90 I HN 0.153 nan 8.210 nan 0.000 0.451 91 Y N 4.381 124.701 120.300 0.033 0.000 2.356 91 Y HA 0.288 4.845 4.550 0.012 0.000 0.334 91 Y C 0.321 176.228 175.900 0.011 0.000 0.958 91 Y CA -0.849 57.261 58.100 0.018 0.000 1.196 91 Y CB 0.846 39.315 38.460 0.016 0.000 1.137 91 Y HN 0.468 nan 8.280 nan 0.000 0.485 92 N N 3.256 122.012 118.700 0.094 0.000 2.415 92 N HA 0.041 4.788 4.740 0.012 0.000 0.250 92 N C 0.096 175.609 175.510 0.005 0.000 1.127 92 N CA 0.081 53.148 53.050 0.029 0.000 0.945 92 N CB 0.686 39.167 38.487 -0.009 0.000 1.196 92 N HN 0.586 nan 8.380 nan 0.000 0.499 93 Q N 2.762 122.546 119.800 -0.026 0.000 2.188 93 Q HA 0.245 4.592 4.340 0.012 0.000 0.212 93 Q C 0.125 176.039 176.000 -0.143 0.000 0.846 93 Q CA -0.208 55.562 55.803 -0.055 0.000 0.989 93 Q CB 0.411 29.132 28.738 -0.028 0.000 1.114 93 Q HN 0.623 nan 8.270 nan 0.000 0.488 94 L N 0.230 121.317 121.223 -0.227 0.000 2.479 94 L HA 0.161 4.508 4.340 0.012 0.000 0.248 94 L C 1.535 178.287 176.870 -0.197 0.000 1.205 94 L CA 0.199 54.834 54.840 -0.341 0.000 0.817 94 L CB 0.364 42.084 42.059 -0.564 0.000 1.162 94 L HN 0.031 nan 8.230 nan 0.000 0.486 95 T N -3.689 110.758 114.554 -0.177 0.000 3.105 95 T HA 0.184 4.541 4.350 0.012 0.000 0.253 95 T C 0.070 174.732 174.700 -0.063 0.000 1.047 95 T CA -0.442 61.607 62.100 -0.085 0.000 0.944 95 T CB -0.333 68.509 68.868 -0.043 0.000 1.016 95 T HN 0.697 nan 8.240 nan 0.000 0.544 96 E N 0.199 120.338 120.200 -0.102 0.000 2.359 96 E HA 0.520 4.877 4.350 0.012 0.000 0.266 96 E C -1.165 175.402 176.600 -0.054 0.000 0.920 96 E CA -1.153 55.220 56.400 -0.045 0.000 0.788 96 E CB 1.379 31.087 29.700 0.012 0.000 1.279 96 E HN 0.190 nan 8.360 nan 0.000 0.438 97 E N 0.254 120.450 120.200 -0.006 0.000 2.418 97 E HA 0.172 4.529 4.350 0.012 0.000 0.261 97 E C -0.549 176.061 176.600 0.018 0.000 1.070 97 E CA 0.519 56.924 56.400 0.008 0.000 0.931 97 E CB 1.268 30.988 29.700 0.033 0.000 0.954 97 E HN 0.442 nan 8.360 nan 0.000 0.439 98 T N 0.225 114.795 114.554 0.026 0.000 2.762 98 T HA 0.488 4.845 4.350 0.012 0.000 0.301 98 T C -1.275 173.468 174.700 0.072 0.000 1.299 98 T CA -0.419 61.715 62.100 0.058 0.000 1.005 98 T CB 1.702 70.594 68.868 0.039 0.000 1.377 98 T HN 0.608 nan 8.240 nan 0.000 0.504 99 T N -0.051 114.563 114.554 0.100 0.000 2.865 99 T HA 0.751 5.108 4.350 0.012 0.000 0.294 99 T C -1.525 173.225 174.700 0.082 0.000 1.119 99 T CA -0.821 61.333 62.100 0.089 0.000 1.007 99 T CB 1.497 70.432 68.868 0.112 0.000 1.225 99 T HN 0.609 nan 8.240 nan 0.000 0.515 100 L N 2.249 123.474 121.223 0.002 0.000 2.415 100 L HA 0.525 4.872 4.340 0.012 0.000 0.268 100 L C -1.227 175.463 176.870 -0.301 0.000 0.984 100 L CA -0.764 53.978 54.840 -0.163 0.000 0.853 100 L CB 0.995 42.872 42.059 -0.302 0.000 1.215 100 L HN 1.007 nan 8.230 nan 0.000 0.419 101 H N 3.563 122.398 119.070 -0.390 0.000 2.489 101 H HA 0.346 4.909 4.556 0.012 0.000 0.322 101 H C -1.570 173.429 175.328 -0.548 0.000 1.091 101 H CA -0.342 55.483 56.048 -0.373 0.000 1.291 101 H CB 0.795 30.426 29.762 -0.219 0.000 1.436 101 H HN 0.448 nan 8.280 nan 0.000 0.480 102 W N 5.530 126.451 121.300 -0.632 0.000 2.292 102 W HA 0.175 4.843 4.660 0.012 0.000 0.352 102 W C 0.002 176.029 176.519 -0.819 0.000 0.962 102 W CA -0.773 56.248 57.345 -0.539 0.000 1.496 102 W CB -0.299 28.989 29.460 -0.285 0.000 1.381 102 W HN 0.696 nan 8.180 nan 0.000 0.363 103 H N 1.998 120.514 119.070 -0.923 0.000 3.082 103 H HA 0.359 4.921 4.556 0.011 0.000 0.275 103 H C 1.376 176.619 175.328 -0.142 0.000 1.032 103 H CA 1.353 57.011 56.048 -0.650 0.000 1.477 103 H CB 0.293 29.563 29.762 -0.820 0.000 1.520 103 H HN 0.791 nan 8.280 nan 0.000 0.521 104 G N 3.877 112.760 108.800 0.137 0.000 2.218 104 G HA2 -0.247 3.720 3.960 0.012 0.000 0.216 104 G HA3 -0.247 3.720 3.960 0.012 0.000 0.216 104 G C -0.434 174.496 174.900 0.049 0.000 0.994 104 G CA -0.148 45.057 45.100 0.175 0.000 0.637 104 G HN 0.565 nan 8.290 nan 0.000 0.505 105 L N 1.980 123.215 121.223 0.020 0.000 2.319 105 L HA 0.429 4.776 4.340 0.012 0.000 0.280 105 L C 0.642 177.479 176.870 -0.054 0.000 1.099 105 L CA 0.075 54.894 54.840 -0.036 0.000 0.828 105 L CB 1.047 43.071 42.059 -0.059 0.000 1.150 105 L HN 0.243 nan 8.230 nan 0.000 0.442 106 E N 3.733 123.880 120.200 -0.089 0.000 1.814 106 E HA 0.319 4.676 4.350 0.012 0.000 0.264 106 E C -0.677 175.723 176.600 -0.332 0.000 1.179 106 E CA -0.235 56.127 56.400 -0.063 0.000 0.972 106 E CB 0.369 30.082 29.700 0.021 0.000 1.077 106 E HN 0.424 nan 8.360 nan 0.000 0.417 107 V N -0.031 119.727 119.914 -0.260 0.000 3.040 107 V HA 0.625 4.752 4.120 0.012 0.000 0.312 107 V C -2.774 173.294 176.094 -0.044 0.000 1.115 107 V CA -3.278 58.802 62.300 -0.366 0.000 0.998 107 V CB 1.741 33.428 31.823 -0.226 0.000 1.042 107 V HN 0.190 nan 8.190 nan 0.000 0.433 108 P HA 0.231 nan 4.420 nan 0.000 0.269 108 P C 1.126 178.423 177.300 -0.005 0.000 1.215 108 P CA 0.603 63.741 63.100 0.063 0.000 0.780 108 P CB 0.752 32.447 31.700 -0.008 0.000 0.898 109 G N 1.473 110.110 108.800 -0.271 0.000 2.475 109 G HA2 -0.284 3.683 3.960 0.012 0.000 0.220 109 G HA3 -0.284 3.683 3.960 0.012 0.000 0.220 109 G C 1.210 176.027 174.900 -0.139 0.000 1.125 109 G CA 0.683 45.561 45.100 -0.370 0.000 0.755 109 G HN 0.480 nan 8.290 nan 0.000 0.565 110 E N -0.467 119.638 120.200 -0.159 0.000 2.209 110 E HA -0.073 4.284 4.350 0.012 0.000 0.196 110 E C 2.485 178.947 176.600 -0.230 0.000 0.993 110 E CA 1.280 57.506 56.400 -0.291 0.000 0.819 110 E CB 0.005 29.552 29.700 -0.256 0.000 0.745 110 E HN 0.513 nan 8.360 nan 0.000 0.477 111 V N -2.513 117.342 119.914 -0.099 0.000 3.319 111 V HA 0.216 4.343 4.120 0.012 0.000 0.317 111 V C 1.043 177.213 176.094 0.127 0.000 1.411 111 V CA 0.353 62.638 62.300 -0.024 0.000 1.112 111 V CB 0.545 32.319 31.823 -0.082 0.000 1.031 111 V HN -0.047 nan 8.190 nan 0.000 0.448 112 D N 2.097 122.578 120.400 0.135 0.000 2.277 112 D HA 0.160 4.807 4.640 0.012 0.000 0.208 112 D C 1.786 178.263 176.300 0.296 0.000 0.962 112 D CA 1.440 55.605 54.000 0.275 0.000 0.865 112 D CB -0.088 40.905 40.800 0.322 0.000 0.939 112 D HN 0.751 nan 8.370 nan 0.000 0.510 113 G N -0.410 108.489 108.800 0.164 0.000 2.221 113 G HA2 -0.177 3.791 3.960 0.012 0.000 0.265 113 G HA3 -0.177 3.791 3.960 0.012 0.000 0.265 113 G C 0.671 175.618 174.900 0.079 0.000 1.041 113 G CA 0.280 45.446 45.100 0.110 0.000 0.807 113 G HN 0.640 nan 8.290 nan 0.000 0.502 114 G N -0.012 108.792 108.800 0.007 0.000 2.570 114 G HA2 0.568 4.535 3.960 0.012 0.000 0.276 114 G HA3 0.568 4.535 3.960 0.012 0.000 0.276 114 G C -0.101 174.772 174.900 -0.045 0.000 1.346 114 G CA -0.051 44.930 45.100 -0.198 0.000 1.034 114 G HN 0.148 nan 8.290 nan 0.000 0.512 115 P HA -0.126 nan 4.420 nan 0.000 0.220 115 P C 1.151 178.508 177.300 0.095 0.000 1.144 115 P CA 1.256 64.427 63.100 0.118 0.000 0.800 115 P CB 0.180 32.017 31.700 0.228 0.000 0.772 116 Q N -0.790 119.046 119.800 0.060 0.000 2.451 116 Q HA 0.115 4.462 4.340 0.012 0.000 0.206 116 Q C 1.641 177.708 176.000 0.111 0.000 0.947 116 Q CA 0.451 56.281 55.803 0.046 0.000 0.937 116 Q CB -0.270 28.453 28.738 -0.025 0.000 1.025 116 Q HN 0.211 nan 8.270 nan 0.000 0.511 117 G N 0.914 109.781 108.800 0.111 0.000 3.574 117 G HA2 0.163 4.130 3.960 0.012 0.000 0.262 117 G HA3 0.163 4.130 3.960 0.012 0.000 0.262 117 G C 0.128 175.070 174.900 0.069 0.000 1.231 117 G CA -0.390 44.770 45.100 0.100 0.000 1.608 117 G HN 0.100 nan 8.290 nan 0.000 0.628 118 I N 1.396 122.006 120.570 0.067 0.000 2.752 118 I HA 0.032 4.210 4.170 0.012 0.000 0.289 118 I C 0.342 176.478 176.117 0.030 0.000 1.197 118 I CA 0.391 61.720 61.300 0.049 0.000 1.432 118 I CB 0.562 38.586 38.000 0.040 0.000 1.359 118 I HN 0.130 nan 8.210 nan 0.000 0.571 119 I N 8.535 129.119 120.570 0.023 0.000 2.354 119 I HA 0.276 4.453 4.170 0.012 0.000 0.286 119 I C -2.301 173.817 176.117 0.001 0.000 1.007 119 I CA -1.977 59.326 61.300 0.005 0.000 1.167 119 I CB 1.476 39.475 38.000 -0.000 0.000 1.320 119 I HN 0.272 nan 8.210 nan 0.000 0.458 120 P HA 0.118 nan 4.420 nan 0.000 0.269 120 P C -2.447 174.846 177.300 -0.012 0.000 1.209 120 P CA -1.274 61.823 63.100 -0.005 0.000 0.776 120 P CB -0.224 31.473 31.700 -0.004 0.000 0.876 121 P HA -0.002 nan 4.420 nan 0.000 0.266 121 P C 0.883 178.173 177.300 -0.017 0.000 1.215 121 P CA 1.061 64.142 63.100 -0.033 0.000 0.763 121 P CB -0.012 31.665 31.700 -0.039 0.000 0.806 122 G N 2.187 110.982 108.800 -0.009 0.000 2.195 122 G HA2 -0.146 3.821 3.960 0.012 0.000 0.246 122 G HA3 -0.146 3.821 3.960 0.012 0.000 0.246 122 G C 0.434 175.353 174.900 0.031 0.000 0.984 122 G CA -0.171 44.936 45.100 0.012 0.000 0.633 122 G HN 0.883 nan 8.290 nan 0.000 0.525 123 G N -0.452 108.360 108.800 0.018 0.000 2.488 123 G HA2 0.616 4.583 3.960 0.012 0.000 0.318 123 G HA3 0.616 4.583 3.960 0.012 0.000 0.318 123 G C -0.478 174.416 174.900 -0.009 0.000 1.188 123 G CA 0.075 45.180 45.100 0.009 0.000 0.944 123 G HN 0.503 nan 8.290 nan 0.000 0.495 124 K N 0.306 120.669 120.400 -0.063 0.000 2.345 124 K HA 0.545 4.873 4.320 0.012 0.000 0.255 124 K C -0.870 175.620 176.600 -0.183 0.000 0.934 124 K CA -0.836 55.322 56.287 -0.214 0.000 0.801 124 K CB 1.206 33.535 32.500 -0.284 0.000 1.137 124 K HN 0.339 nan 8.250 nan 0.000 0.424 125 R N 1.536 121.911 120.500 -0.208 0.000 2.686 125 R HA 0.400 4.747 4.340 0.012 0.000 0.283 125 R C -1.185 175.021 176.300 -0.157 0.000 0.978 125 R CA -0.857 55.159 56.100 -0.140 0.000 0.897 125 R CB 2.155 32.406 30.300 -0.082 0.000 1.192 125 R HN 0.655 nan 8.270 nan 0.000 0.457 126 S N 0.914 116.540 115.700 -0.123 0.000 2.482 126 S HA 0.646 5.123 4.470 0.012 0.000 0.303 126 S C -0.289 174.261 174.600 -0.083 0.000 1.091 126 S CA -0.796 57.339 58.200 -0.109 0.000 1.057 126 S CB 1.908 65.044 63.200 -0.107 0.000 1.031 126 S HN 0.396 nan 8.310 nan 0.000 0.485 127 V N 0.294 120.165 119.914 -0.072 0.000 2.735 127 V HA 0.752 4.879 4.120 0.012 0.000 0.310 127 V C -0.358 175.657 176.094 -0.132 0.000 1.061 127 V CA -0.669 61.580 62.300 -0.086 0.000 0.913 127 V CB 1.645 33.449 31.823 -0.033 0.000 1.005 127 V HN 0.682 nan 8.190 nan 0.000 0.428 128 T N 5.796 120.262 114.554 -0.146 0.000 2.744 128 T HA 0.619 4.976 4.350 0.012 0.000 0.291 128 T C -0.233 174.329 174.700 -0.231 0.000 0.957 128 T CA -0.162 61.837 62.100 -0.169 0.000 1.002 128 T CB 0.607 69.399 68.868 -0.127 0.000 0.919 128 T HN 0.617 nan 8.240 nan 0.000 0.468 129 L N 4.528 125.572 121.223 -0.298 0.000 2.276 129 L HA 0.429 4.777 4.340 0.012 0.000 0.286 129 L C 0.410 177.120 176.870 -0.266 0.000 1.024 129 L CA -0.733 53.888 54.840 -0.365 0.000 0.826 129 L CB 0.579 42.297 42.059 -0.570 0.000 1.211 129 L HN 0.525 nan 8.230 nan 0.000 0.422 130 N N 3.587 122.154 118.700 -0.221 0.000 2.767 130 N HA 0.154 4.901 4.740 0.012 0.000 0.238 130 N C -0.418 174.997 175.510 -0.159 0.000 1.083 130 N CA -0.216 52.739 53.050 -0.157 0.000 0.964 130 N CB 1.663 40.089 38.487 -0.102 0.000 1.252 130 N HN 0.257 nan 8.380 nan 0.000 0.512 131 V N 1.650 121.466 119.914 -0.163 0.000 2.485 131 V HA 0.004 4.131 4.120 0.012 0.000 0.287 131 V C 0.606 176.643 176.094 -0.096 0.000 1.022 131 V CA 0.231 62.439 62.300 -0.153 0.000 1.067 131 V CB 0.566 32.298 31.823 -0.152 0.000 0.967 131 V HN 0.497 nan 8.190 nan 0.000 0.479 132 D N 4.059 124.412 120.400 -0.077 0.000 2.823 132 D HA 0.339 4.986 4.640 0.012 0.000 0.255 132 D C -0.429 175.840 176.300 -0.051 0.000 1.257 132 D CA -0.336 53.642 54.000 -0.036 0.000 0.803 132 D CB 0.484 41.297 40.800 0.021 0.000 1.384 132 D HN 0.805 nan 8.370 nan 0.000 0.541 133 Q N -0.202 119.544 119.800 -0.091 0.000 2.633 133 Q HA 0.592 4.940 4.340 0.012 0.000 0.289 133 Q C -3.050 172.872 176.000 -0.130 0.000 0.940 133 Q CA -2.001 53.714 55.803 -0.147 0.000 0.785 133 Q CB 1.474 30.106 28.738 -0.176 0.000 1.467 133 Q HN -0.096 nan 8.270 nan 0.000 0.401 134 P HA 0.090 nan 4.420 nan 0.000 0.269 134 P C -0.686 176.580 177.300 -0.057 0.000 1.217 134 P CA 0.170 63.218 63.100 -0.086 0.000 0.783 134 P CB 0.284 31.938 31.700 -0.076 0.000 0.898 135 A N 1.333 124.143 122.820 -0.018 0.000 2.584 135 A HA 0.387 4.714 4.320 0.012 0.000 0.239 135 A C 0.394 177.987 177.584 0.014 0.000 1.043 135 A CA 1.236 53.272 52.037 -0.001 0.000 0.756 135 A CB -1.117 17.892 19.000 0.015 0.000 0.963 135 A HN 0.658 nan 8.150 nan 0.000 0.511 136 A N 1.999 124.829 122.820 0.018 0.000 2.597 136 A HA 0.684 5.011 4.320 0.012 0.000 0.292 136 A C -0.314 177.301 177.584 0.052 0.000 1.057 136 A CA -0.342 51.715 52.037 0.033 0.000 0.674 136 A CB 0.615 19.623 19.000 0.014 0.000 1.278 136 A HN 0.995 nan 8.150 nan 0.000 0.416 137 T N 1.426 116.018 114.554 0.063 0.000 2.781 137 T HA 0.494 4.851 4.350 0.012 0.000 0.305 137 T C -0.045 174.717 174.700 0.104 0.000 1.001 137 T CA -0.083 62.071 62.100 0.089 0.000 0.950 137 T CB -0.372 68.546 68.868 0.084 0.000 0.955 137 T HN 0.709 nan 8.240 nan 0.000 0.471 138 C N 3.523 122.919 119.300 0.160 0.000 2.651 138 C HA 0.861 5.328 4.460 0.012 0.000 0.416 138 C C -0.346 174.881 174.990 0.395 0.000 1.818 138 C CA -0.686 58.483 59.018 0.251 0.000 1.790 138 C CB 1.023 28.885 27.740 0.203 0.000 2.048 138 C HN 0.986 nan 8.230 nan 0.000 0.470 139 W N 0.057 121.411 121.300 0.089 0.000 2.961 139 W HA 0.695 5.361 4.660 0.011 0.000 0.368 139 W C -2.085 174.525 176.519 0.151 0.000 1.213 139 W CA -1.800 55.593 57.345 0.079 0.000 1.173 139 W CB 0.374 29.805 29.460 -0.048 0.000 1.487 139 W HN 0.732 nan 8.180 nan 0.000 0.585 140 F N 0.609 120.496 119.950 -0.104 0.000 2.601 140 F HA 0.810 5.344 4.527 0.012 0.000 0.309 140 F C -0.988 174.598 175.800 -0.357 0.000 1.089 140 F CA -1.082 56.590 58.000 -0.545 0.000 0.940 140 F CB 1.670 40.165 39.000 -0.842 0.000 1.273 140 F HN 0.712 nan 8.300 nan 0.000 0.450 141 H N -0.983 117.936 119.070 -0.251 0.000 2.950 141 H HA 0.698 5.261 4.556 0.012 0.000 0.307 141 H C -3.569 171.797 175.328 0.064 0.000 1.403 141 H CA -2.332 53.683 56.048 -0.056 0.000 1.145 141 H CB 0.902 30.527 29.762 -0.228 0.000 1.844 141 H HN 0.377 nan 8.280 nan 0.000 0.515 142 P HA 0.147 nan 4.420 nan 0.000 0.272 142 P C -0.255 177.189 177.300 0.241 0.000 1.230 142 P CA 0.063 63.310 63.100 0.245 0.000 0.788 142 P CB 0.428 32.253 31.700 0.209 0.000 0.949 143 H N 0.092 119.230 119.070 0.114 0.000 2.767 143 H HA 0.142 4.706 4.556 0.012 0.000 0.235 143 H C -0.153 175.203 175.328 0.046 0.000 1.256 143 H CA -0.334 55.753 56.048 0.064 0.000 0.957 143 H CB 0.308 30.081 29.762 0.019 0.000 2.117 143 H HN 0.351 nan 8.280 nan 0.000 0.602 144 Q N 1.367 121.261 119.800 0.157 0.000 2.286 144 Q HA -0.056 4.291 4.340 0.012 0.000 0.290 144 Q C -0.280 175.811 176.000 0.152 0.000 1.049 144 Q CA 0.165 56.058 55.803 0.149 0.000 0.923 144 Q CB 0.095 28.902 28.738 0.116 0.000 1.183 144 Q HN 0.451 nan 8.270 nan 0.000 0.383 145 H N 3.577 122.715 119.070 0.113 0.000 3.187 145 H HA 0.196 4.759 4.556 0.013 0.000 0.286 145 H C 1.265 176.660 175.328 0.112 0.000 0.944 145 H CA 1.780 57.910 56.048 0.137 0.000 1.429 145 H CB -0.047 29.817 29.762 0.169 0.000 1.483 145 H HN 0.890 nan 8.280 nan 0.000 0.555 146 G N 4.428 113.023 108.800 -0.341 0.000 2.196 146 G HA2 -0.348 3.619 3.960 0.012 0.000 0.268 146 G HA3 -0.348 3.619 3.960 0.012 0.000 0.268 146 G C 0.863 175.730 174.900 -0.056 0.000 0.975 146 G CA 0.782 45.746 45.100 -0.226 0.000 0.648 146 G HN 0.673 nan 8.290 nan 0.000 0.538 147 K N -0.764 119.615 120.400 -0.035 0.000 2.533 147 K HA 0.196 4.524 4.320 0.012 0.000 0.202 147 K C 1.850 178.402 176.600 -0.081 0.000 1.096 147 K CA 0.490 56.760 56.287 -0.028 0.000 1.056 147 K CB 0.444 32.957 32.500 0.021 0.000 0.890 147 K HN 0.196 nan 8.250 nan 0.000 0.552 148 T N 0.592 115.090 114.554 -0.093 0.000 2.746 148 T HA -0.130 4.228 4.350 0.012 0.000 0.267 148 T C 1.909 176.495 174.700 -0.190 0.000 1.039 148 T CA 1.890 63.908 62.100 -0.137 0.000 1.142 148 T CB -0.216 68.508 68.868 -0.240 0.000 0.866 148 T HN 0.485 nan 8.240 nan 0.000 0.444 149 G N 1.350 110.041 108.800 -0.181 0.000 2.446 149 G HA2 -0.281 3.687 3.960 0.012 0.000 0.217 149 G HA3 -0.281 3.687 3.960 0.012 0.000 0.217 149 G C 1.555 176.025 174.900 -0.717 0.000 1.168 149 G CA 1.060 46.024 45.100 -0.227 0.000 0.771 149 G HN 0.469 nan 8.290 nan 0.000 0.551 150 R N 0.130 120.076 120.500 -0.924 0.000 2.081 150 R HA -0.052 4.295 4.340 0.012 0.000 0.235 150 R C 2.640 178.430 176.300 -0.849 0.000 1.131 150 R CA 1.692 56.952 56.100 -1.399 0.000 0.960 150 R CB -0.331 29.469 30.300 -0.833 0.000 0.856 150 R HN 0.431 nan 8.270 nan 0.000 0.436 151 Q N -0.193 119.347 119.800 -0.434 0.000 2.119 151 Q HA -0.101 4.247 4.340 0.012 0.000 0.201 151 Q C 2.195 178.086 176.000 -0.182 0.000 0.972 151 Q CA 1.586 57.274 55.803 -0.192 0.000 0.847 151 Q CB 0.140 28.942 28.738 0.107 0.000 0.903 151 Q HN 0.247 nan 8.270 nan 0.000 0.433 152 V N 1.047 120.846 119.914 -0.193 0.000 2.307 152 V HA -0.239 3.888 4.120 0.012 0.000 0.245 152 V C 2.320 178.297 176.094 -0.196 0.000 1.045 152 V CA 1.772 64.007 62.300 -0.109 0.000 1.024 152 V CB -0.933 30.853 31.823 -0.063 0.000 0.651 152 V HN 0.357 nan 8.190 nan 0.000 0.449 153 A N -0.541 122.032 122.820 -0.412 0.000 1.978 153 A HA -0.217 4.110 4.320 0.012 0.000 0.220 153 A C 2.170 179.474 177.584 -0.465 0.000 1.170 153 A CA 1.838 53.578 52.037 -0.494 0.000 0.636 153 A CB -0.463 17.873 19.000 -1.107 0.000 0.810 153 A HN 0.409 nan 8.150 nan 0.000 0.448 154 M N -1.818 117.415 119.600 -0.613 0.000 2.374 154 M HA 0.014 4.501 4.480 0.012 0.000 0.264 154 M C 1.635 177.736 176.300 -0.332 0.000 1.067 154 M CA 1.405 56.285 55.300 -0.700 0.000 1.103 154 M CB -0.875 30.795 32.600 -1.549 0.000 1.402 154 M HN 0.752 nan 8.290 nan 0.000 0.444 155 G N -0.579 108.131 108.800 -0.149 0.000 2.559 155 G HA2 -0.083 3.884 3.960 0.012 0.000 0.202 155 G HA3 -0.083 3.884 3.960 0.012 0.000 0.202 155 G C 0.000 174.938 174.900 0.063 0.000 0.992 155 G CA -0.620 44.494 45.100 0.023 0.000 0.764 155 G HN 0.318 nan 8.290 nan 0.000 0.525 156 L N 1.720 122.972 121.223 0.047 0.000 2.407 156 L HA 0.621 4.968 4.340 0.012 0.000 0.282 156 L C 0.529 177.544 176.870 0.240 0.000 1.110 156 L CA 0.460 55.310 54.840 0.016 0.000 0.863 156 L CB 0.833 42.871 42.059 -0.036 0.000 1.207 156 L HN 0.461 nan 8.230 nan 0.000 0.454 157 A N 2.880 125.892 122.820 0.320 0.000 2.594 157 A HA 0.827 5.154 4.320 0.012 0.000 0.296 157 A C -0.577 177.014 177.584 0.011 0.000 1.056 157 A CA -0.041 52.165 52.037 0.281 0.000 0.693 157 A CB 1.524 20.736 19.000 0.355 0.000 1.278 157 A HN 0.657 nan 8.150 nan 0.000 0.408 158 G N -0.387 108.026 108.800 -0.644 0.000 2.766 158 G HA2 0.679 4.646 3.960 0.012 0.000 0.288 158 G HA3 0.679 4.646 3.960 0.012 0.000 0.288 158 G C -1.470 173.137 174.900 -0.488 0.000 1.408 158 G CA -0.704 43.881 45.100 -0.858 0.000 0.852 158 G HN 0.802 nan 8.290 nan 0.000 0.487 159 L N -0.549 120.666 121.223 -0.013 0.000 2.319 159 L HA 0.720 5.067 4.340 0.012 0.000 0.267 159 L C -0.656 176.454 176.870 0.401 0.000 1.011 159 L CA -1.173 53.809 54.840 0.236 0.000 0.818 159 L CB 2.492 44.692 42.059 0.236 0.000 1.316 159 L HN 0.233 nan 8.230 nan 0.000 0.432 160 V N 2.305 122.429 119.914 0.351 0.000 2.444 160 V HA 0.350 4.477 4.120 0.012 0.000 0.294 160 V C -0.383 175.802 176.094 0.152 0.000 1.022 160 V CA -0.647 61.820 62.300 0.278 0.000 0.850 160 V CB 1.951 33.959 31.823 0.308 0.000 0.992 160 V HN 0.370 nan 8.190 nan 0.000 0.426 161 V N 6.700 126.651 119.914 0.062 0.000 2.311 161 V HA 0.452 4.579 4.120 0.012 0.000 0.275 161 V C 0.015 176.099 176.094 -0.017 0.000 1.022 161 V CA -0.230 62.078 62.300 0.013 0.000 0.830 161 V CB 1.241 33.009 31.823 -0.092 0.000 1.012 161 V HN 0.670 nan 8.190 nan 0.000 0.452 162 I N 4.905 125.474 120.570 -0.001 0.000 2.331 162 I HA 0.457 4.634 4.170 0.012 0.000 0.292 162 I C 0.324 176.428 176.117 -0.021 0.000 0.998 162 I CA -0.249 61.034 61.300 -0.027 0.000 1.267 162 I CB 1.230 39.211 38.000 -0.032 0.000 1.386 162 I HN 0.578 nan 8.210 nan 0.000 0.476 163 E N 4.625 124.805 120.200 -0.033 0.000 2.263 163 E HA 0.451 4.808 4.350 0.012 0.000 0.264 163 E C -1.429 175.156 176.600 -0.026 0.000 0.923 163 E CA -0.775 55.612 56.400 -0.021 0.000 0.802 163 E CB 2.227 31.914 29.700 -0.022 0.000 1.228 163 E HN 0.634 nan 8.360 nan 0.000 0.417 164 D N -0.823 119.568 120.400 -0.015 0.000 2.798 164 D HA 0.147 4.795 4.640 0.012 0.000 0.308 164 D C -0.106 176.190 176.300 -0.008 0.000 1.187 164 D CA -0.520 53.471 54.000 -0.016 0.000 1.033 164 D CB 0.246 41.037 40.800 -0.015 0.000 1.445 164 D HN 0.134 nan 8.370 nan 0.000 0.550 165 D N -0.858 119.538 120.400 -0.006 0.000 2.355 165 D HA -0.050 4.598 4.640 0.012 0.000 0.218 165 D C 1.087 177.390 176.300 0.004 0.000 1.004 165 D CA 0.547 54.546 54.000 -0.002 0.000 0.880 165 D CB 0.581 41.379 40.800 -0.003 0.000 0.911 165 D HN 0.647 nan 8.370 nan 0.000 0.528 166 E N 0.642 120.847 120.200 0.008 0.000 2.099 166 E HA -0.020 4.337 4.350 0.012 0.000 0.191 166 E C 2.156 178.765 176.600 0.015 0.000 0.962 166 E CA -0.052 56.357 56.400 0.014 0.000 0.826 166 E CB 0.081 29.795 29.700 0.023 0.000 0.788 166 E HN 0.101 nan 8.360 nan 0.000 0.461 167 I N 1.084 121.664 120.570 0.016 0.000 2.394 167 I HA -0.201 3.977 4.170 0.012 0.000 0.251 167 I C 1.973 178.099 176.117 0.015 0.000 1.136 167 I CA 0.793 62.105 61.300 0.019 0.000 1.425 167 I CB 0.129 38.144 38.000 0.025 0.000 1.079 167 I HN 0.241 nan 8.210 nan 0.000 0.425 168 L N 0.309 121.539 121.223 0.013 0.000 2.291 168 L HA -0.155 4.192 4.340 0.012 0.000 0.214 168 L C 2.268 179.144 176.870 0.010 0.000 1.120 168 L CA 0.906 55.754 54.840 0.013 0.000 0.799 168 L CB -0.569 41.496 42.059 0.010 0.000 0.925 168 L HN 0.170 nan 8.230 nan 0.000 0.446 169 K N 0.295 120.700 120.400 0.008 0.000 2.283 169 K HA -0.093 4.235 4.320 0.012 0.000 0.202 169 K C 1.937 178.537 176.600 0.001 0.000 1.048 169 K CA 0.885 57.175 56.287 0.005 0.000 0.948 169 K CB -0.039 32.464 32.500 0.005 0.000 0.742 169 K HN 0.336 nan 8.250 nan 0.000 0.458 170 L N 0.317 121.539 121.223 -0.001 0.000 2.395 170 L HA -0.004 4.343 4.340 0.012 0.000 0.218 170 L C 0.176 177.033 176.870 -0.022 0.000 1.130 170 L CA 0.139 54.971 54.840 -0.013 0.000 0.826 170 L CB -0.312 41.738 42.059 -0.014 0.000 0.941 170 L HN 0.282 nan 8.230 nan 0.000 0.451 171 M N -0.565 119.030 119.600 -0.008 0.000 2.461 171 M HA -0.202 4.285 4.480 0.012 0.000 0.203 171 M C -0.012 176.277 176.300 -0.019 0.000 0.428 171 M CA 0.866 56.163 55.300 -0.005 0.000 0.509 171 M CB -2.860 29.736 32.600 -0.006 0.000 1.851 171 M HN 0.092 nan 8.290 nan 0.000 0.834 172 L N 0.567 121.779 121.223 -0.019 0.000 2.479 172 L HA 0.184 4.531 4.340 0.012 0.000 0.270 172 L C -1.265 175.619 176.870 0.024 0.000 1.236 172 L CA -1.444 53.383 54.840 -0.022 0.000 0.823 172 L CB -0.125 41.931 42.059 -0.006 0.000 1.098 172 L HN 0.035 nan 8.230 nan 0.000 0.500 173 P HA -0.020 nan 4.420 nan 0.000 0.265 173 P C -0.618 176.736 177.300 0.091 0.000 1.193 173 P CA 0.145 63.296 63.100 0.086 0.000 0.765 173 P CB 0.435 32.203 31.700 0.114 0.000 0.823 174 K N 0.875 121.336 120.400 0.103 0.000 2.582 174 K HA 0.114 4.441 4.320 0.012 0.000 0.204 174 K C -0.061 176.635 176.600 0.159 0.000 1.221 174 K CA 0.285 56.648 56.287 0.126 0.000 1.048 174 K CB -0.700 31.857 32.500 0.095 0.000 1.011 174 K HN 0.305 nan 8.250 nan 0.000 0.597 175 Q N 1.677 121.562 119.800 0.142 0.000 2.369 175 Q HA 0.137 4.485 4.340 0.012 0.000 0.247 175 Q C -0.973 175.146 176.000 0.198 0.000 1.083 175 Q CA -0.509 55.388 55.803 0.156 0.000 0.905 175 Q CB 0.467 29.273 28.738 0.112 0.000 1.305 175 Q HN 0.289 nan 8.270 nan 0.000 0.465 176 W N 2.902 124.231 121.300 0.048 0.000 2.347 176 W HA 0.046 4.713 4.660 0.012 0.000 0.333 176 W C 0.822 177.378 176.519 0.060 0.000 1.383 176 W CA 1.793 59.166 57.345 0.046 0.000 1.283 176 W CB 0.450 29.935 29.460 0.042 0.000 1.253 176 W HN 0.977 nan 8.180 nan 0.000 0.563 177 G N 4.305 112.787 108.800 -0.529 0.000 2.168 177 G HA2 -0.351 3.616 3.960 0.012 0.000 0.263 177 G HA3 -0.351 3.616 3.960 0.012 0.000 0.263 177 G C 0.445 175.363 174.900 0.030 0.000 0.977 177 G CA 0.700 45.612 45.100 -0.314 0.000 0.659 177 G HN 0.602 nan 8.290 nan 0.000 0.533 178 I N -0.376 120.227 120.570 0.054 0.000 3.632 178 I HA 0.203 4.380 4.170 0.012 0.000 0.246 178 I C 1.781 178.010 176.117 0.186 0.000 1.125 178 I CA 0.851 62.233 61.300 0.137 0.000 1.519 178 I CB 0.026 38.074 38.000 0.080 0.000 1.555 178 I HN 0.122 nan 8.210 nan 0.000 0.452 179 D N -1.308 119.154 120.400 0.103 0.000 2.433 179 D HA 0.039 4.687 4.640 0.012 0.000 0.211 179 D C 0.018 176.347 176.300 0.049 0.000 1.114 179 D CA 0.112 54.171 54.000 0.099 0.000 0.837 179 D CB 0.114 40.981 40.800 0.112 0.000 0.984 179 D HN 0.058 nan 8.370 nan 0.000 0.505 180 D N 1.087 121.485 120.400 -0.003 0.000 2.420 180 D HA 0.271 4.919 4.640 0.012 0.000 0.255 180 D C -1.138 174.988 176.300 -0.289 0.000 1.185 180 D CA -0.875 53.107 54.000 -0.031 0.000 0.904 180 D CB 1.460 42.337 40.800 0.128 0.000 1.102 180 D HN -0.040 nan 8.370 nan 0.000 0.534 181 V N 2.637 122.342 119.914 -0.349 0.000 2.531 181 V HA 0.759 4.887 4.120 0.012 0.000 0.301 181 V C -2.853 172.965 176.094 -0.460 0.000 1.034 181 V CA -2.188 59.767 62.300 -0.575 0.000 0.865 181 V CB 2.308 33.738 31.823 -0.654 0.000 0.995 181 V HN 0.282 nan 8.190 nan 0.000 0.424 182 P HA 0.269 nan 4.420 nan 0.000 0.271 182 P C -0.706 176.465 177.300 -0.215 0.000 1.216 182 P CA 0.027 62.977 63.100 -0.250 0.000 0.771 182 P CB 1.533 33.156 31.700 -0.129 0.000 0.864 183 V N 5.429 125.243 119.914 -0.166 0.000 2.385 183 V HA 0.290 4.417 4.120 0.012 0.000 0.277 183 V C 0.295 176.319 176.094 -0.116 0.000 1.012 183 V CA -0.356 61.852 62.300 -0.153 0.000 0.832 183 V CB 0.896 32.593 31.823 -0.210 0.000 1.028 183 V HN 0.395 nan 8.190 nan 0.000 0.436 184 I N 4.803 125.332 120.570 -0.069 0.000 2.297 184 I HA 0.422 4.600 4.170 0.012 0.000 0.291 184 I C -0.302 175.809 176.117 -0.010 0.000 1.033 184 I CA -0.573 60.687 61.300 -0.067 0.000 1.253 184 I CB 1.514 39.483 38.000 -0.051 0.000 1.396 184 I HN 0.243 nan 8.210 nan 0.000 0.476 185 V N 6.726 126.646 119.914 0.010 0.000 2.398 185 V HA 0.457 4.585 4.120 0.012 0.000 0.286 185 V C -0.180 175.924 176.094 0.017 0.000 1.026 185 V CA -0.479 61.864 62.300 0.072 0.000 0.868 185 V CB 1.457 33.409 31.823 0.215 0.000 0.982 185 V HN 0.725 nan 8.190 nan 0.000 0.443 186 Q N 2.638 122.450 119.800 0.021 0.000 2.309 186 Q HA 0.390 4.737 4.340 0.012 0.000 0.273 186 Q C -1.649 174.344 176.000 -0.011 0.000 1.040 186 Q CA -0.883 54.920 55.803 0.000 0.000 0.834 186 Q CB 2.988 31.745 28.738 0.032 0.000 1.345 186 Q HN 0.904 nan 8.270 nan 0.000 0.414 187 D N 1.444 121.800 120.400 -0.072 0.000 2.229 187 D HA 0.494 5.141 4.640 0.012 0.000 0.249 187 D C -0.630 175.581 176.300 -0.148 0.000 1.027 187 D CA -0.374 53.553 54.000 -0.121 0.000 0.923 187 D CB 1.727 42.362 40.800 -0.276 0.000 1.174 187 D HN 0.275 nan 8.370 nan 0.000 0.443 188 K N 0.119 120.391 120.400 -0.214 0.000 2.509 188 K HA 0.448 4.775 4.320 0.012 0.000 0.266 188 K C -0.888 175.393 176.600 -0.531 0.000 0.987 188 K CA -0.959 55.093 56.287 -0.391 0.000 0.868 188 K CB 2.838 35.077 32.500 -0.436 0.000 1.421 188 K HN 0.362 nan 8.250 nan 0.000 0.444 189 K N 1.585 121.601 120.400 -0.641 0.000 2.324 189 K HA 0.508 4.835 4.320 0.012 0.000 0.253 189 K C -1.594 174.746 176.600 -0.435 0.000 0.932 189 K CA -0.495 55.551 56.287 -0.402 0.000 0.799 189 K CB 0.860 33.101 32.500 -0.432 0.000 1.154 189 K HN 0.330 nan 8.250 nan 0.000 0.425 190 F N 0.862 120.824 119.950 0.019 0.000 2.546 190 F HA 0.384 4.919 4.527 0.013 0.000 0.320 190 F C 0.454 176.277 175.800 0.039 0.000 1.076 190 F CA -0.783 57.242 58.000 0.042 0.000 0.928 190 F CB 2.199 41.215 39.000 0.028 0.000 1.189 190 F HN 0.375 nan 8.300 nan 0.000 0.465 191 S N 0.736 116.568 115.700 0.220 0.000 2.589 191 S HA 0.290 4.767 4.470 0.012 0.000 0.265 191 S C 1.247 175.927 174.600 0.134 0.000 1.342 191 S CA -0.009 58.274 58.200 0.138 0.000 1.005 191 S CB 1.190 64.455 63.200 0.109 0.000 0.909 191 S HN 0.805 nan 8.310 nan 0.000 0.555 192 A N 1.700 124.571 122.820 0.085 0.000 1.948 192 A HA -0.187 4.140 4.320 0.012 0.000 0.220 192 A C 1.631 179.256 177.584 0.068 0.000 1.177 192 A CA 2.016 54.093 52.037 0.067 0.000 0.636 192 A CB -0.828 18.199 19.000 0.045 0.000 0.815 192 A HN 0.895 nan 8.150 nan 0.000 0.449 193 D N -2.119 118.326 120.400 0.075 0.000 2.378 193 D HA 0.234 4.881 4.640 0.012 0.000 0.227 193 D C 1.213 177.567 176.300 0.091 0.000 1.012 193 D CA 1.140 55.183 54.000 0.071 0.000 0.905 193 D CB -0.636 40.204 40.800 0.066 0.000 0.895 193 D HN 0.886 nan 8.370 nan 0.000 0.532 194 G N -0.764 108.110 108.800 0.123 0.000 2.194 194 G HA2 -0.262 3.705 3.960 0.012 0.000 0.236 194 G HA3 -0.262 3.705 3.960 0.012 0.000 0.236 194 G C 0.163 175.232 174.900 0.281 0.000 0.987 194 G CA -0.099 45.088 45.100 0.145 0.000 0.635 194 G HN 0.360 nan 8.290 nan 0.000 0.520 195 Q N 0.227 120.175 119.800 0.246 0.000 2.354 195 Q HA 0.495 4.843 4.340 0.012 0.000 0.244 195 Q C 1.145 177.310 176.000 0.275 0.000 0.969 195 Q CA -0.423 55.525 55.803 0.242 0.000 0.885 195 Q CB 0.849 29.668 28.738 0.134 0.000 1.241 195 Q HN 0.533 nan 8.270 nan 0.000 0.461 196 I N 1.794 122.463 120.570 0.165 0.000 2.741 196 I HA -0.178 4.000 4.170 0.012 0.000 0.288 196 I C 0.610 176.716 176.117 -0.019 0.000 1.192 196 I CA 0.417 61.672 61.300 -0.075 0.000 1.426 196 I CB 0.121 38.010 38.000 -0.185 0.000 1.367 196 I HN 0.415 nan 8.210 nan 0.000 0.563 197 D N 7.086 127.503 120.400 0.028 0.000 2.524 197 D HA 0.097 4.744 4.640 0.012 0.000 0.222 197 D C -0.953 175.482 176.300 0.226 0.000 1.142 197 D CA -0.202 53.861 54.000 0.105 0.000 0.973 197 D CB 0.001 40.854 40.800 0.089 0.000 1.025 197 D HN 0.279 nan 8.370 nan 0.000 0.519 198 Y N 3.063 123.280 120.300 -0.139 0.000 2.341 198 Y HA 0.399 4.957 4.550 0.014 0.000 0.337 198 Y C -0.784 174.958 175.900 -0.262 0.000 1.014 198 Y CA -0.540 57.272 58.100 -0.480 0.000 1.111 198 Y CB 0.970 38.890 38.460 -0.900 0.000 1.194 198 Y HN 0.240 nan 8.280 nan 0.000 0.462 199 Q N 6.334 125.541 119.800 -0.988 0.000 2.315 199 Q HA 0.293 4.640 4.340 0.012 0.000 0.273 199 Q C -2.275 173.301 176.000 -0.706 0.000 1.053 199 Q CA -1.110 54.349 55.803 -0.574 0.000 0.817 199 Q CB 2.200 30.802 28.738 -0.227 0.000 1.326 199 Q HN 0.783 nan 8.270 nan 0.000 0.423 200 L N 3.938 125.004 121.223 -0.261 0.000 2.315 200 L HA 0.369 4.716 4.340 0.012 0.000 0.278 200 L C -1.112 175.758 176.870 0.000 0.000 1.088 200 L CA 0.329 55.130 54.840 -0.066 0.000 0.899 200 L CB -0.175 41.980 42.059 0.160 0.000 1.277 200 L HN 0.760 nan 8.230 nan 0.000 0.431 201 D N 2.042 122.303 120.400 -0.230 0.000 2.758 201 D HA 0.137 4.785 4.640 0.012 0.000 0.262 201 D C 0.779 176.436 176.300 -1.071 0.000 1.113 201 D CA -0.553 53.160 54.000 -0.479 0.000 1.114 201 D CB 0.690 41.341 40.800 -0.248 0.000 1.363 201 D HN 0.014 nan 8.370 nan 0.000 0.617 202 V N -0.173 119.091 119.914 -1.083 0.000 2.427 202 V HA -0.154 3.973 4.120 0.012 0.000 0.248 202 V C 2.311 178.150 176.094 -0.425 0.000 1.051 202 V CA 1.976 63.713 62.300 -0.939 0.000 1.048 202 V CB -0.581 30.946 31.823 -0.493 0.000 0.666 202 V HN 0.580 nan 8.190 nan 0.000 0.456 203 M N 0.077 119.511 119.600 -0.277 0.000 2.099 203 M HA -0.159 4.328 4.480 0.012 0.000 0.262 203 M C 2.288 178.542 176.300 -0.077 0.000 1.067 203 M CA 2.652 57.879 55.300 -0.122 0.000 1.124 203 M CB -0.335 32.222 32.600 -0.072 0.000 1.353 203 M HN 0.632 nan 8.290 nan 0.000 0.410 204 T N -1.643 112.836 114.554 -0.124 0.000 2.904 204 T HA 0.083 4.440 4.350 0.012 0.000 0.267 204 T C 1.779 176.481 174.700 0.003 0.000 1.059 204 T CA 0.941 63.017 62.100 -0.040 0.000 1.137 204 T CB -0.701 68.131 68.868 -0.061 0.000 0.879 204 T HN 0.434 nan 8.240 nan 0.000 0.467 205 A N 1.509 124.280 122.820 -0.082 0.000 2.024 205 A HA 0.295 4.622 4.320 0.012 0.000 0.220 205 A C 2.663 180.356 177.584 0.181 0.000 1.164 205 A CA 1.876 53.940 52.037 0.044 0.000 0.643 205 A CB -1.145 17.825 19.000 -0.050 0.000 0.806 205 A HN 0.787 nan 8.150 nan 0.000 0.451 206 A N -0.833 122.050 122.820 0.106 0.000 1.901 206 A HA 0.249 4.576 4.320 0.012 0.000 0.210 206 A C 2.019 179.777 177.584 0.291 0.000 1.208 206 A CA 1.601 53.740 52.037 0.170 0.000 0.644 206 A CB -0.526 18.513 19.000 0.066 0.000 0.863 206 A HN 1.119 nan 8.150 nan 0.000 0.454 207 V N -4.353 115.661 119.914 0.166 0.000 3.645 207 V HA 0.593 4.720 4.120 0.012 0.000 0.275 207 V C 0.878 177.009 176.094 0.061 0.000 1.356 207 V CA 0.453 62.821 62.300 0.114 0.000 1.051 207 V CB -0.703 31.180 31.823 0.101 0.000 0.828 207 V HN 1.739 nan 8.190 nan 0.000 0.441 208 G N -0.597 108.252 108.800 0.080 0.000 2.619 208 G HA2 -0.163 3.804 3.960 0.012 0.000 0.686 208 G HA3 -0.163 3.804 3.960 0.012 0.000 0.686 208 G C -1.125 173.903 174.900 0.213 0.000 1.256 208 G CA -0.335 44.821 45.100 0.094 0.000 0.826 208 G HN 0.949 nan 8.290 nan 0.000 0.619 209 W N 1.991 123.294 121.300 0.005 0.000 2.311 209 W HA 0.697 5.364 4.660 0.011 0.000 0.310 209 W C 0.169 176.713 176.519 0.041 0.000 1.274 209 W CA -0.400 56.901 57.345 -0.073 0.000 1.215 209 W CB 0.318 29.739 29.460 -0.064 0.000 1.227 209 W HN 0.750 nan 8.180 nan 0.000 0.523 210 F N 4.222 123.737 119.950 -0.724 0.000 2.645 210 F HA 0.942 5.475 4.527 0.010 0.000 0.310 210 F C -0.154 175.101 175.800 -0.908 0.000 1.102 210 F CA -1.205 56.347 58.000 -0.748 0.000 0.952 210 F CB 0.833 39.550 39.000 -0.472 0.000 1.326 210 F HN 0.507 nan 8.300 nan 0.000 0.456 211 G N -0.052 108.398 108.800 -0.584 0.000 3.105 211 G HA2 0.443 4.410 3.960 0.012 0.000 0.277 211 G HA3 0.443 4.410 3.960 0.012 0.000 0.277 211 G C -1.296 173.579 174.900 -0.042 0.000 1.375 211 G CA -0.340 44.481 45.100 -0.465 0.000 0.962 211 G HN 0.822 nan 8.290 nan 0.000 0.541 212 D N -1.514 118.930 120.400 0.072 0.000 2.398 212 D HA 0.161 4.809 4.640 0.012 0.000 0.210 212 D C 0.278 176.741 176.300 0.271 0.000 1.094 212 D CA 0.046 54.208 54.000 0.269 0.000 0.839 212 D CB 0.526 41.425 40.800 0.166 0.000 0.963 212 D HN 0.150 nan 8.370 nan 0.000 0.506 213 T N 1.095 115.786 114.554 0.229 0.000 2.841 213 T HA 0.443 4.800 4.350 0.012 0.000 0.285 213 T C -0.927 173.894 174.700 0.202 0.000 0.991 213 T CA -0.639 61.596 62.100 0.225 0.000 0.966 213 T CB 1.959 71.015 68.868 0.313 0.000 0.962 213 T HN -0.018 nan 8.240 nan 0.000 0.438 214 L N 4.579 125.912 121.223 0.182 0.000 2.282 214 L HA 0.633 4.980 4.340 0.012 0.000 0.288 214 L C -1.131 175.829 176.870 0.150 0.000 1.033 214 L CA -0.491 54.424 54.840 0.124 0.000 0.807 214 L CB 0.639 42.686 42.059 -0.020 0.000 1.209 214 L HN 0.579 nan 8.230 nan 0.000 0.423 215 L N 4.005 125.307 121.223 0.132 0.000 2.334 215 L HA 0.659 5.006 4.340 0.012 0.000 0.276 215 L C -0.395 176.559 176.870 0.139 0.000 1.014 215 L CA -0.586 54.355 54.840 0.167 0.000 0.815 215 L CB 1.983 44.151 42.059 0.181 0.000 1.268 215 L HN 0.512 nan 8.230 nan 0.000 0.428 216 T N 1.170 115.812 114.554 0.147 0.000 2.906 216 T HA 0.233 4.590 4.350 0.012 0.000 0.302 216 T C -0.081 174.675 174.700 0.093 0.000 1.002 216 T CA -0.550 61.615 62.100 0.109 0.000 0.988 216 T CB 0.699 69.636 68.868 0.115 0.000 0.972 216 T HN 0.601 nan 8.240 nan 0.000 0.447 217 N N 2.188 120.929 118.700 0.069 0.000 2.710 217 N HA -0.243 4.504 4.740 0.012 0.000 0.249 217 N C 1.268 176.850 175.510 0.120 0.000 1.059 217 N CA 1.776 54.870 53.050 0.075 0.000 0.720 217 N CB -1.326 37.185 38.487 0.041 0.000 0.983 217 N HN 1.307 nan 8.380 nan 0.000 0.544 218 G N -2.868 106.033 108.800 0.169 0.000 2.225 218 G HA2 -0.124 3.843 3.960 0.012 0.000 0.254 218 G HA3 -0.124 3.843 3.960 0.012 0.000 0.254 218 G C 0.214 175.298 174.900 0.307 0.000 0.988 218 G CA 0.736 45.994 45.100 0.263 0.000 0.625 218 G HN 1.184 nan 8.290 nan 0.000 0.527 219 A N -0.179 122.767 122.820 0.211 0.000 2.306 219 A HA 0.822 5.149 4.320 0.012 0.000 0.330 219 A C 0.120 177.836 177.584 0.220 0.000 1.146 219 A CA -0.604 51.547 52.037 0.190 0.000 0.827 219 A CB 0.799 19.867 19.000 0.115 0.000 1.178 219 A HN 0.690 nan 8.150 nan 0.000 0.490 220 I N 2.102 122.805 120.570 0.220 0.000 2.312 220 I HA 0.137 4.314 4.170 0.012 0.000 0.291 220 I C -0.195 176.078 176.117 0.260 0.000 1.031 220 I CA -0.122 61.319 61.300 0.235 0.000 1.293 220 I CB 0.268 38.398 38.000 0.216 0.000 1.403 220 I HN 0.659 nan 8.210 nan 0.000 0.484 221 Y N 7.297 127.659 120.300 0.104 0.000 2.980 221 Y HA -0.160 4.398 4.550 0.013 0.000 0.199 221 Y C -2.299 173.627 175.900 0.043 0.000 1.319 221 Y CA -0.988 57.156 58.100 0.073 0.000 0.877 221 Y CB -1.641 36.852 38.460 0.055 0.000 1.259 221 Y HN 0.401 nan 8.280 nan 0.000 0.437 222 P HA 0.208 nan 4.420 nan 0.000 0.276 222 P C -0.742 176.558 177.300 -0.000 0.000 1.261 222 P CA -0.247 62.882 63.100 0.048 0.000 0.800 222 P CB 0.875 32.619 31.700 0.073 0.000 1.066 223 Q N 0.255 120.026 119.800 -0.049 0.000 2.274 223 Q HA 0.502 4.849 4.340 0.012 0.000 0.260 223 Q C -1.191 174.814 176.000 0.008 0.000 0.974 223 Q CA -0.699 55.071 55.803 -0.055 0.000 0.876 223 Q CB 1.313 29.983 28.738 -0.115 0.000 1.297 223 Q HN 0.489 nan 8.270 nan 0.000 0.446 224 H N 1.013 120.026 119.070 -0.095 0.000 2.547 224 H HA 0.584 5.147 4.556 0.012 0.000 0.342 224 H C -1.454 173.819 175.328 -0.092 0.000 1.048 224 H CA -0.333 55.661 56.048 -0.090 0.000 1.204 224 H CB 1.766 31.471 29.762 -0.095 0.000 1.493 224 H HN 0.869 nan 8.280 nan 0.000 0.511 225 A N 4.159 126.568 122.820 -0.684 0.000 2.350 225 A HA 0.630 4.957 4.320 0.012 0.000 0.293 225 A C -0.349 176.921 177.584 -0.522 0.000 1.231 225 A CA 0.099 51.856 52.037 -0.466 0.000 0.883 225 A CB -0.559 18.256 19.000 -0.308 0.000 1.133 225 A HN 0.817 nan 8.150 nan 0.000 0.533 226 A N 5.167 127.875 122.820 -0.186 0.000 2.318 226 A HA 0.781 5.109 4.320 0.012 0.000 0.317 226 A C -2.877 174.710 177.584 0.005 0.000 1.159 226 A CA -1.924 50.109 52.037 -0.006 0.000 0.799 226 A CB 0.774 19.851 19.000 0.127 0.000 1.194 226 A HN 0.556 nan 8.150 nan 0.000 0.479 227 P HA 0.081 nan 4.420 nan 0.000 0.266 227 P C -0.290 177.020 177.300 0.017 0.000 1.195 227 P CA -0.104 63.006 63.100 0.017 0.000 0.768 227 P CB 0.390 32.109 31.700 0.033 0.000 0.838 228 R N 2.278 122.776 120.500 -0.003 0.000 2.583 228 R HA 0.312 4.659 4.340 0.012 0.000 0.274 228 R C 1.299 177.571 176.300 -0.045 0.000 0.998 228 R CA 1.464 57.547 56.100 -0.029 0.000 1.081 228 R CB -0.809 29.471 30.300 -0.033 0.000 0.940 228 R HN 0.902 nan 8.270 nan 0.000 0.413 229 G N 2.471 111.194 108.800 -0.127 0.000 2.390 229 G HA2 -0.186 3.781 3.960 0.012 0.000 0.202 229 G HA3 -0.186 3.781 3.960 0.012 0.000 0.202 229 G C -1.588 173.107 174.900 -0.342 0.000 1.210 229 G CA -0.614 44.372 45.100 -0.191 0.000 1.271 229 G HN 0.529 nan 8.290 nan 0.000 0.543 230 W N 0.303 121.608 121.300 0.009 0.000 2.573 230 W HA 0.734 5.401 4.660 0.012 0.000 0.326 230 W C -0.200 176.339 176.519 0.034 0.000 1.049 230 W CA -0.700 56.649 57.345 0.007 0.000 1.220 230 W CB 1.827 31.271 29.460 -0.027 0.000 1.373 230 W HN 0.500 nan 8.180 nan 0.000 0.507 231 L N 4.519 125.922 121.223 0.301 0.000 2.313 231 L HA 0.542 4.889 4.340 0.012 0.000 0.283 231 L C -0.282 176.703 176.870 0.192 0.000 1.013 231 L CA -1.076 53.888 54.840 0.207 0.000 0.816 231 L CB 1.077 43.244 42.059 0.181 0.000 1.236 231 L HN 0.460 nan 8.230 nan 0.000 0.419 232 R N 5.858 126.428 120.500 0.117 0.000 2.255 232 R HA 0.617 4.964 4.340 0.012 0.000 0.326 232 R C -1.690 174.610 176.300 -0.000 0.000 0.986 232 R CA -0.565 55.580 56.100 0.074 0.000 0.847 232 R CB 0.636 30.976 30.300 0.068 0.000 1.111 232 R HN 0.783 nan 8.270 nan 0.000 0.452 233 L N 5.441 126.659 121.223 -0.009 0.000 2.313 233 L HA 0.531 4.878 4.340 0.012 0.000 0.283 233 L C 0.076 176.906 176.870 -0.066 0.000 1.013 233 L CA -0.852 53.937 54.840 -0.084 0.000 0.816 233 L CB 1.919 43.909 42.059 -0.116 0.000 1.236 233 L HN 0.536 nan 8.230 nan 0.000 0.419 234 R N 4.461 124.910 120.500 -0.084 0.000 2.280 234 R HA 0.467 4.814 4.340 0.012 0.000 0.326 234 R C -0.981 175.260 176.300 -0.098 0.000 1.080 234 R CA -0.473 55.603 56.100 -0.040 0.000 1.002 234 R CB 0.542 30.857 30.300 0.025 0.000 1.136 234 R HN 0.505 nan 8.270 nan 0.000 0.509 235 L N 4.226 125.379 121.223 -0.116 0.000 2.305 235 L HA 0.351 4.699 4.340 0.012 0.000 0.281 235 L C -0.401 176.391 176.870 -0.129 0.000 1.085 235 L CA -0.725 53.996 54.840 -0.199 0.000 0.813 235 L CB 0.752 42.615 42.059 -0.326 0.000 1.157 235 L HN 0.321 nan 8.230 nan 0.000 0.436 236 L N 4.199 125.323 121.223 -0.164 0.000 2.376 236 L HA 0.435 4.782 4.340 0.012 0.000 0.275 236 L C -0.374 176.382 176.870 -0.190 0.000 0.987 236 L CA -0.324 54.353 54.840 -0.272 0.000 0.828 236 L CB 1.494 43.285 42.059 -0.446 0.000 1.249 236 L HN 0.446 nan 8.230 nan 0.000 0.409 237 N N 3.359 121.963 118.700 -0.160 0.000 2.421 237 N HA 0.251 4.998 4.740 0.012 0.000 0.260 237 N C 0.711 176.033 175.510 -0.313 0.000 1.173 237 N CA 0.514 53.490 53.050 -0.124 0.000 0.960 237 N CB 1.129 39.589 38.487 -0.046 0.000 1.273 237 N HN 0.865 nan 8.380 nan 0.000 0.497 238 G N 2.271 110.903 108.800 -0.280 0.000 3.371 238 G HA2 0.053 4.020 3.960 0.012 0.000 0.248 238 G HA3 0.053 4.020 3.960 0.012 0.000 0.248 238 G C 0.431 175.290 174.900 -0.068 0.000 1.161 238 G CA -0.218 44.699 45.100 -0.305 0.000 0.796 238 G HN 0.574 nan 8.290 nan 0.000 0.539 239 C N 0.547 119.819 119.300 -0.047 0.000 2.689 239 C HA 0.136 4.604 4.460 0.012 0.000 0.409 239 C C 1.872 176.915 174.990 0.088 0.000 1.293 239 C CA -0.430 58.594 59.018 0.010 0.000 2.136 239 C CB 0.687 28.391 27.740 -0.059 0.000 2.719 239 C HN 0.476 nan 8.230 nan 0.000 0.644 240 N N 0.935 119.727 118.700 0.153 0.000 2.120 240 N HA -0.054 4.693 4.740 0.012 0.000 0.188 240 N C 1.292 176.884 175.510 0.136 0.000 1.024 240 N CA 1.903 55.065 53.050 0.186 0.000 0.852 240 N CB -0.046 38.644 38.487 0.338 0.000 1.003 240 N HN 0.848 nan 8.380 nan 0.000 0.424 241 A N -1.286 121.584 122.820 0.083 0.000 2.480 241 A HA 0.202 4.529 4.320 0.012 0.000 0.191 241 A C 0.631 178.170 177.584 -0.076 0.000 1.503 241 A CA -0.394 51.651 52.037 0.012 0.000 1.110 241 A CB 0.287 19.311 19.000 0.040 0.000 1.401 241 A HN 0.099 nan 8.150 nan 0.000 0.533 242 R N 2.014 122.445 120.500 -0.115 0.000 2.267 242 R HA 0.414 4.761 4.340 0.012 0.000 0.319 242 R C -0.024 176.163 176.300 -0.190 0.000 1.067 242 R CA 0.584 56.546 56.100 -0.231 0.000 0.936 242 R CB 0.529 30.625 30.300 -0.340 0.000 1.006 242 R HN 0.423 nan 8.270 nan 0.000 0.452 243 S N 4.562 120.148 115.700 -0.190 0.000 2.601 243 S HA 0.419 4.896 4.470 0.012 0.000 0.271 243 S C 0.050 174.518 174.600 -0.220 0.000 1.305 243 S CA -0.743 57.365 58.200 -0.154 0.000 1.022 243 S CB 1.098 64.234 63.200 -0.105 0.000 0.940 243 S HN 0.521 nan 8.310 nan 0.000 0.525 244 L N 1.220 122.302 121.223 -0.235 0.000 2.283 244 L HA 0.660 5.007 4.340 0.012 0.000 0.259 244 L C -0.491 176.149 176.870 -0.384 0.000 1.027 244 L CA -0.966 53.641 54.840 -0.389 0.000 0.828 244 L CB 1.723 43.413 42.059 -0.615 0.000 1.380 244 L HN 0.726 nan 8.230 nan 0.000 0.425 245 N N 0.561 118.970 118.700 -0.485 0.000 2.664 245 N HA 0.345 5.092 4.740 0.012 0.000 0.268 245 N C -1.572 173.756 175.510 -0.303 0.000 1.222 245 N CA -0.336 52.529 53.050 -0.309 0.000 0.805 245 N CB 0.653 39.042 38.487 -0.164 0.000 1.399 245 N HN 0.251 nan 8.380 nan 0.000 0.547 246 F N 1.831 121.757 119.950 -0.040 0.000 2.399 246 F HA 0.742 5.277 4.527 0.014 0.000 0.342 246 F C 1.167 176.948 175.800 -0.033 0.000 1.106 246 F CA 0.055 58.041 58.000 -0.025 0.000 1.196 246 F CB 1.304 40.291 39.000 -0.021 0.000 1.163 246 F HN 0.507 nan 8.300 nan 0.000 0.547 247 A N 0.770 123.708 122.820 0.197 0.000 2.524 247 A HA 0.793 5.120 4.320 0.012 0.000 0.303 247 A C -0.731 176.939 177.584 0.143 0.000 1.195 247 A CA -0.434 51.669 52.037 0.110 0.000 0.651 247 A CB 1.094 20.122 19.000 0.047 0.000 1.323 247 A HN 0.681 nan 8.150 nan 0.000 0.479 248 T N -2.050 112.572 114.554 0.113 0.000 2.912 248 T HA 0.538 4.895 4.350 0.012 0.000 0.288 248 T C 1.071 175.849 174.700 0.130 0.000 1.030 248 T CA 0.300 62.505 62.100 0.176 0.000 1.020 248 T CB 1.372 70.344 68.868 0.172 0.000 1.056 248 T HN 1.613 nan 8.240 nan 0.000 0.480 249 S N 0.685 116.494 115.700 0.181 0.000 2.399 249 S HA -0.144 4.333 4.470 0.012 0.000 0.231 249 S C 1.118 175.763 174.600 0.074 0.000 1.022 249 S CA 1.235 59.505 58.200 0.117 0.000 0.983 249 S CB -0.672 62.612 63.200 0.141 0.000 0.803 249 S HN 0.924 nan 8.310 nan 0.000 0.480 250 D N 0.726 121.163 120.400 0.061 0.000 2.424 250 D HA 0.130 4.777 4.640 0.012 0.000 0.220 250 D C 0.009 176.287 176.300 -0.038 0.000 1.150 250 D CA -0.334 53.665 54.000 -0.001 0.000 0.831 250 D CB -1.052 39.732 40.800 -0.026 0.000 0.981 250 D HN 0.301 nan 8.370 nan 0.000 0.500 251 N N 0.897 119.584 118.700 -0.023 0.000 2.753 251 N HA -0.228 4.519 4.740 0.012 0.000 0.251 251 N C -0.119 175.349 175.510 -0.070 0.000 1.097 251 N CA 0.872 53.900 53.050 -0.037 0.000 0.786 251 N CB -1.521 36.946 38.487 -0.034 0.000 1.137 251 N HN 0.665 nan 8.380 nan 0.000 0.566 252 R N 0.957 121.391 120.500 -0.111 0.000 2.679 252 R HA 0.286 4.633 4.340 0.012 0.000 0.268 252 R C -2.332 173.909 176.300 -0.099 0.000 1.044 252 R CA -0.732 55.287 56.100 -0.136 0.000 1.105 252 R CB 0.082 30.231 30.300 -0.251 0.000 0.989 252 R HN -0.046 nan 8.270 nan 0.000 0.447 253 P HA 0.090 nan 4.420 nan 0.000 0.274 253 P C -0.701 176.507 177.300 -0.153 0.000 1.237 253 P CA -0.278 62.710 63.100 -0.187 0.000 0.793 253 P CB 0.735 32.229 31.700 -0.344 0.000 0.977 254 L N 1.677 122.791 121.223 -0.181 0.000 2.317 254 L HA 0.385 4.732 4.340 0.012 0.000 0.281 254 L C -0.230 176.521 176.870 -0.197 0.000 1.024 254 L CA -0.918 53.878 54.840 -0.072 0.000 0.810 254 L CB 0.700 42.738 42.059 -0.034 0.000 1.240 254 L HN 0.310 nan 8.230 nan 0.000 0.427 255 Y N 2.023 122.354 120.300 0.052 0.000 2.504 255 Y HA 0.316 4.873 4.550 0.012 0.000 0.339 255 Y C 0.119 176.022 175.900 0.004 0.000 0.974 255 Y CA -0.826 57.286 58.100 0.021 0.000 1.232 255 Y CB 1.081 39.551 38.460 0.017 0.000 1.108 255 Y HN 0.187 nan 8.280 nan 0.000 0.509 256 V N 5.909 125.871 119.914 0.079 0.000 2.470 256 V HA 0.021 4.149 4.120 0.012 0.000 0.276 256 V C 1.098 177.271 176.094 0.132 0.000 1.040 256 V CA 0.123 62.477 62.300 0.089 0.000 1.008 256 V CB 0.314 32.151 31.823 0.024 0.000 0.990 256 V HN 0.875 nan 8.190 nan 0.000 0.477 257 I N 1.687 122.340 120.570 0.138 0.000 4.187 257 I HA 0.774 4.951 4.170 0.012 0.000 0.326 257 I C 0.672 176.866 176.117 0.129 0.000 1.302 257 I CA 0.172 61.536 61.300 0.107 0.000 1.196 257 I CB 0.535 38.569 38.000 0.056 0.000 1.095 257 I HN 0.538 nan 8.210 nan 0.000 0.411 258 A N 0.835 123.761 122.820 0.178 0.000 2.589 258 A HA 0.768 5.095 4.320 0.012 0.000 0.296 258 A C -0.302 177.399 177.584 0.194 0.000 1.062 258 A CA 0.019 52.152 52.037 0.160 0.000 0.686 258 A CB 1.183 20.249 19.000 0.109 0.000 1.282 258 A HN 0.316 nan 8.150 nan 0.000 0.404 259 S N 0.217 115.967 115.700 0.083 0.000 2.721 259 S HA 0.532 5.009 4.470 0.012 0.000 0.296 259 S C 0.300 174.776 174.600 -0.207 0.000 1.093 259 S CA 0.008 58.085 58.200 -0.205 0.000 0.959 259 S CB 0.267 63.405 63.200 -0.103 0.000 1.301 259 S HN 0.540 nan 8.310 nan 0.000 0.550 260 D N 1.491 121.719 120.400 -0.287 0.000 2.126 260 D HA -0.065 4.582 4.640 0.012 0.000 0.190 260 D C 1.645 177.930 176.300 -0.026 0.000 1.001 260 D CA 2.025 55.937 54.000 -0.146 0.000 0.841 260 D CB -0.910 39.826 40.800 -0.107 0.000 0.949 260 D HN 0.754 nan 8.370 nan 0.000 0.446 261 G N -1.123 107.693 108.800 0.026 0.000 3.337 261 G HA2 0.475 4.442 3.960 0.012 0.000 0.246 261 G HA3 0.475 4.442 3.960 0.012 0.000 0.246 261 G C 0.611 175.558 174.900 0.078 0.000 1.131 261 G CA 0.456 45.580 45.100 0.039 0.000 0.773 261 G HN 0.642 nan 8.290 nan 0.000 0.544 262 G N -0.394 108.478 108.800 0.119 0.000 2.302 262 G HA2 0.004 3.971 3.960 0.012 0.000 0.276 262 G HA3 0.004 3.971 3.960 0.012 0.000 0.276 262 G C -0.580 174.416 174.900 0.160 0.000 1.316 262 G CA -1.056 44.120 45.100 0.127 0.000 0.988 262 G HN 0.380 nan 8.290 nan 0.000 0.479 263 L N 0.978 122.289 121.223 0.147 0.000 2.559 263 L HA 0.207 4.554 4.340 0.012 0.000 0.282 263 L C 1.124 178.075 176.870 0.134 0.000 1.232 263 L CA -0.047 54.868 54.840 0.125 0.000 0.885 263 L CB -0.005 42.113 42.059 0.099 0.000 1.131 263 L HN 0.412 nan 8.230 nan 0.000 0.498 264 L N 5.116 126.405 121.223 0.109 0.000 2.475 264 L HA 0.167 4.515 4.340 0.012 0.000 0.253 264 L C -1.062 175.840 176.870 0.054 0.000 1.198 264 L CA -1.446 53.441 54.840 0.079 0.000 0.814 264 L CB 0.072 42.191 42.059 0.099 0.000 1.134 264 L HN 0.483 nan 8.230 nan 0.000 0.478 265 P HA -0.122 nan 4.420 nan 0.000 0.218 265 P C -0.274 177.041 177.300 0.024 0.000 1.149 265 P CA 1.338 64.451 63.100 0.020 0.000 0.817 265 P CB 0.159 31.859 31.700 -0.000 0.000 0.785 266 E N -1.714 118.503 120.200 0.030 0.000 2.430 266 E HA 0.492 4.849 4.350 0.012 0.000 0.279 266 E C -3.292 173.335 176.600 0.044 0.000 1.003 266 E CA -2.741 53.675 56.400 0.027 0.000 0.801 266 E CB 0.972 30.684 29.700 0.021 0.000 1.313 266 E HN -0.237 nan 8.360 nan 0.000 0.459 267 P HA 0.100 nan 4.420 nan 0.000 0.269 267 P C -0.809 176.543 177.300 0.086 0.000 1.209 267 P CA -0.367 62.779 63.100 0.077 0.000 0.776 267 P CB 0.653 32.407 31.700 0.090 0.000 0.876 268 V N 3.421 123.387 119.914 0.085 0.000 2.350 268 V HA 0.266 4.393 4.120 0.012 0.000 0.285 268 V C 0.347 176.427 176.094 -0.023 0.000 1.014 268 V CA -0.586 61.742 62.300 0.048 0.000 0.831 268 V CB 1.088 32.959 31.823 0.079 0.000 1.000 268 V HN 0.427 nan 8.190 nan 0.000 0.433 269 K N 4.583 124.946 120.400 -0.061 0.000 2.276 269 K HA 0.641 4.968 4.320 0.012 0.000 0.285 269 K C -0.618 175.856 176.600 -0.211 0.000 1.062 269 K CA -0.301 55.854 56.287 -0.221 0.000 0.918 269 K CB 1.244 33.611 32.500 -0.222 0.000 1.055 269 K HN 0.659 nan 8.250 nan 0.000 0.477 270 V N 0.295 120.054 119.914 -0.259 0.000 3.040 270 V HA 0.407 4.534 4.120 0.012 0.000 0.312 270 V C 0.162 176.142 176.094 -0.189 0.000 1.115 270 V CA -0.648 61.525 62.300 -0.212 0.000 0.998 270 V CB 1.995 33.656 31.823 -0.269 0.000 1.042 270 V HN 0.699 nan 8.190 nan 0.000 0.433 271 S N 1.113 116.730 115.700 -0.138 0.000 2.486 271 S HA 0.205 4.682 4.470 0.012 0.000 0.220 271 S C 0.352 174.904 174.600 -0.079 0.000 1.011 271 S CA 0.722 58.860 58.200 -0.102 0.000 0.921 271 S CB -0.269 62.884 63.200 -0.078 0.000 0.785 271 S HN 0.983 nan 8.310 nan 0.000 0.517 272 E N 0.225 120.367 120.200 -0.096 0.000 2.390 272 E HA 0.590 4.947 4.350 0.012 0.000 0.277 272 E C -1.650 174.872 176.600 -0.131 0.000 0.939 272 E CA -0.988 55.366 56.400 -0.076 0.000 0.769 272 E CB 1.503 31.170 29.700 -0.055 0.000 1.251 272 E HN 0.025 nan 8.360 nan 0.000 0.450 273 L N 1.915 123.081 121.223 -0.094 0.000 2.485 273 L HA 0.469 4.816 4.340 0.012 0.000 0.260 273 L C -2.942 173.883 176.870 -0.075 0.000 0.998 273 L CA -1.729 53.006 54.840 -0.175 0.000 0.883 273 L CB 1.526 43.464 42.059 -0.202 0.000 1.196 273 L HN 0.364 nan 8.230 nan 0.000 0.443 274 P HA 0.214 nan 4.420 nan 0.000 0.268 274 P C -1.210 176.122 177.300 0.054 0.000 1.204 274 P CA 0.077 63.161 63.100 -0.027 0.000 0.768 274 P CB 0.970 32.676 31.700 0.011 0.000 0.842 275 V N 4.825 124.782 119.914 0.071 0.000 2.524 275 V HA 0.271 4.398 4.120 0.012 0.000 0.297 275 V C 0.224 176.386 176.094 0.112 0.000 1.035 275 V CA -0.585 61.850 62.300 0.226 0.000 0.867 275 V CB 1.453 33.499 31.823 0.372 0.000 1.004 275 V HN 0.388 nan 8.190 nan 0.000 0.426 276 L N 3.643 124.954 121.223 0.147 0.000 2.468 276 L HA 0.493 4.841 4.340 0.012 0.000 0.254 276 L C 0.236 177.130 176.870 0.040 0.000 1.171 276 L CA -0.767 54.125 54.840 0.086 0.000 0.809 276 L CB 0.720 42.859 42.059 0.132 0.000 1.155 276 L HN 0.506 nan 8.230 nan 0.000 0.473 277 M N 1.429 121.055 119.600 0.043 0.000 2.303 277 M HA 0.178 4.665 4.480 0.012 0.000 0.350 277 M C 0.972 177.230 176.300 -0.070 0.000 1.518 277 M CA 1.056 56.376 55.300 0.033 0.000 1.070 277 M CB -0.125 32.567 32.600 0.153 0.000 1.910 277 M HN 0.805 nan 8.290 nan 0.000 0.458 278 G N 1.439 110.096 108.800 -0.239 0.000 2.199 278 G HA2 -0.204 3.763 3.960 0.012 0.000 0.254 278 G HA3 -0.204 3.763 3.960 0.012 0.000 0.254 278 G C 0.082 174.737 174.900 -0.408 0.000 0.982 278 G CA -0.162 44.685 45.100 -0.421 0.000 0.632 278 G HN 0.632 nan 8.290 nan 0.000 0.529 279 E N 0.156 120.212 120.200 -0.240 0.000 2.373 279 E HA 0.582 4.939 4.350 0.012 0.000 0.263 279 E C 0.275 176.715 176.600 -0.267 0.000 1.073 279 E CA -0.185 56.098 56.400 -0.195 0.000 0.894 279 E CB 0.524 30.200 29.700 -0.039 0.000 1.008 279 E HN 0.261 nan 8.360 nan 0.000 0.420 280 R N 1.399 121.702 120.500 -0.329 0.000 2.599 280 R HA 0.477 4.825 4.340 0.012 0.000 0.295 280 R C -1.316 174.726 176.300 -0.429 0.000 0.963 280 R CA -0.401 55.540 56.100 -0.265 0.000 0.883 280 R CB 0.975 31.159 30.300 -0.194 0.000 1.171 280 R HN 0.329 nan 8.270 nan 0.000 0.450 281 F N 0.344 120.294 119.950 -0.000 0.000 2.551 281 F HA 0.422 4.956 4.527 0.011 0.000 0.316 281 F C 0.135 175.931 175.800 -0.007 0.000 1.089 281 F CA -0.781 57.237 58.000 0.029 0.000 0.915 281 F CB 2.246 41.285 39.000 0.064 0.000 1.186 281 F HN 0.298 nan 8.300 nan 0.000 0.456 282 E N 2.270 122.591 120.200 0.203 0.000 2.175 282 E HA 0.613 4.970 4.350 0.012 0.000 0.278 282 E C -1.141 175.538 176.600 0.131 0.000 0.969 282 E CA -0.922 55.551 56.400 0.121 0.000 0.796 282 E CB 2.375 32.131 29.700 0.093 0.000 1.104 282 E HN 0.423 nan 8.360 nan 0.000 0.395 283 V N 0.282 120.248 119.914 0.088 0.000 2.914 283 V HA 0.566 4.694 4.120 0.012 0.000 0.314 283 V C -0.934 175.237 176.094 0.128 0.000 1.084 283 V CA -1.159 61.203 62.300 0.104 0.000 0.963 283 V CB 1.436 33.301 31.823 0.069 0.000 1.025 283 V HN 0.398 nan 8.190 nan 0.000 0.432 284 L N 3.180 124.519 121.223 0.193 0.000 2.334 284 L HA 0.824 5.171 4.340 0.012 0.000 0.275 284 L C -0.168 176.984 176.870 0.470 0.000 1.036 284 L CA -0.157 54.850 54.840 0.277 0.000 0.807 284 L CB 1.906 44.037 42.059 0.121 0.000 1.231 284 L HN 0.703 nan 8.230 nan 0.000 0.438 285 V N 1.247 121.440 119.914 0.466 0.000 2.709 285 V HA 0.394 4.521 4.120 0.012 0.000 0.308 285 V C -0.330 175.907 176.094 0.239 0.000 1.062 285 V CA -0.958 61.575 62.300 0.388 0.000 0.901 285 V CB 1.789 33.786 31.823 0.290 0.000 1.003 285 V HN 0.674 nan 8.190 nan 0.000 0.425 286 E N 2.197 122.387 120.200 -0.017 0.000 2.259 286 E HA 0.408 4.765 4.350 0.012 0.000 0.281 286 E C -1.028 175.389 176.600 -0.305 0.000 1.037 286 E CA -0.349 55.725 56.400 -0.543 0.000 0.854 286 E CB 1.545 30.812 29.700 -0.722 0.000 1.051 286 E HN 0.557 nan 8.360 nan 0.000 0.409 287 V N 5.998 125.744 119.914 -0.279 0.000 2.218 287 V HA 0.073 4.201 4.120 0.012 0.000 0.261 287 V C 0.139 176.131 176.094 -0.171 0.000 1.142 287 V CA -0.530 61.707 62.300 -0.105 0.000 0.965 287 V CB -0.049 31.782 31.823 0.014 0.000 1.190 287 V HN 0.608 nan 8.190 nan 0.000 0.478 288 N N 1.355 119.943 118.700 -0.186 0.000 2.205 288 N HA 0.121 4.868 4.740 0.012 0.000 0.201 288 N C -0.030 175.416 175.510 -0.107 0.000 1.128 288 N CA -0.184 52.759 53.050 -0.178 0.000 0.867 288 N CB 0.544 38.904 38.487 -0.212 0.000 0.996 288 N HN 0.704 nan 8.380 nan 0.000 0.503 289 D N -3.013 117.343 120.400 -0.073 0.000 2.752 289 D HA 0.313 4.961 4.640 0.012 0.000 0.313 289 D C 0.280 176.578 176.300 -0.004 0.000 1.225 289 D CA -0.427 53.549 54.000 -0.039 0.000 0.976 289 D CB -0.122 40.655 40.800 -0.039 0.000 1.443 289 D HN -0.095 nan 8.370 nan 0.000 0.515 290 N N -1.598 117.103 118.700 0.003 0.000 2.398 290 N HA 0.311 5.058 4.740 0.012 0.000 0.188 290 N C 0.722 176.255 175.510 0.038 0.000 1.122 290 N CA 0.602 53.662 53.050 0.016 0.000 0.866 290 N CB -0.514 37.974 38.487 0.003 0.000 0.970 290 N HN 0.768 nan 8.380 nan 0.000 0.462 291 K N 2.070 122.501 120.400 0.052 0.000 2.339 291 K HA 0.493 4.820 4.320 0.012 0.000 0.286 291 K C -2.711 173.986 176.600 0.162 0.000 1.050 291 K CA -1.580 54.754 56.287 0.077 0.000 0.956 291 K CB -0.443 32.091 32.500 0.056 0.000 0.990 291 K HN 0.324 nan 8.250 nan 0.000 0.475 292 P HA 0.389 nan 4.420 nan 0.000 0.269 292 P C -0.658 176.782 177.300 0.233 0.000 1.209 292 P CA -0.146 63.022 63.100 0.114 0.000 0.776 292 P CB 0.163 31.877 31.700 0.023 0.000 0.876 293 F N -0.978 118.989 119.950 0.028 0.000 2.685 293 F HA 0.656 5.190 4.527 0.012 0.000 0.315 293 F C -1.125 174.718 175.800 0.072 0.000 1.126 293 F CA -1.336 56.688 58.000 0.041 0.000 0.950 293 F CB 0.897 39.914 39.000 0.028 0.000 1.360 293 F HN 0.011 nan 8.300 nan 0.000 0.469 294 D N 1.813 122.292 120.400 0.132 0.000 2.163 294 D HA 0.369 5.016 4.640 0.012 0.000 0.248 294 D C -0.827 175.560 176.300 0.145 0.000 1.035 294 D CA -0.267 53.769 54.000 0.061 0.000 0.872 294 D CB 2.391 43.261 40.800 0.116 0.000 1.183 294 D HN 0.693 nan 8.370 nan 0.000 0.445 295 L N 2.874 124.139 121.223 0.071 0.000 2.410 295 L HA 0.257 4.605 4.340 0.012 0.000 0.273 295 L C -0.420 176.543 176.870 0.156 0.000 1.152 295 L CA 0.049 54.978 54.840 0.148 0.000 0.855 295 L CB 0.560 42.674 42.059 0.092 0.000 1.129 295 L HN 0.241 nan 8.230 nan 0.000 0.463 296 V N 1.535 121.559 119.914 0.184 0.000 3.074 296 V HA 0.754 4.881 4.120 0.012 0.000 0.314 296 V C -0.347 175.839 176.094 0.154 0.000 1.117 296 V CA -0.457 61.924 62.300 0.136 0.000 1.014 296 V CB 1.779 33.645 31.823 0.072 0.000 1.057 296 V HN 0.836 nan 8.190 nan 0.000 0.438 297 T N 2.583 117.176 114.554 0.065 0.000 2.807 297 T HA 0.667 5.024 4.350 0.012 0.000 0.279 297 T C -0.624 174.057 174.700 -0.031 0.000 0.993 297 T CA -0.503 61.548 62.100 -0.081 0.000 0.970 297 T CB 0.642 69.373 68.868 -0.229 0.000 0.950 297 T HN 0.732 nan 8.240 nan 0.000 0.441 298 L N 5.894 127.075 121.223 -0.071 0.000 2.357 298 L HA 0.454 4.801 4.340 0.012 0.000 0.273 298 L C -1.995 174.848 176.870 -0.046 0.000 1.080 298 L CA -2.463 52.353 54.840 -0.041 0.000 0.803 298 L CB 0.916 42.948 42.059 -0.046 0.000 1.174 298 L HN 0.479 nan 8.230 nan 0.000 0.443 299 P HA -0.013 nan 4.420 nan 0.000 0.264 299 P C -0.671 176.591 177.300 -0.063 0.000 1.183 299 P CA -0.051 63.032 63.100 -0.027 0.000 0.763 299 P CB 0.538 32.225 31.700 -0.021 0.000 0.807 300 V N 0.384 120.243 119.914 -0.091 0.000 2.975 300 V HA 0.558 4.685 4.120 0.012 0.000 0.318 300 V C 0.020 176.052 176.094 -0.104 0.000 1.077 300 V CA -0.653 61.584 62.300 -0.106 0.000 1.000 300 V CB 1.953 33.693 31.823 -0.139 0.000 1.066 300 V HN 0.336 nan 8.190 nan 0.000 0.452 301 S N 3.048 118.694 115.700 -0.089 0.000 3.170 301 S HA 0.455 4.932 4.470 0.012 0.000 0.257 301 S C -0.290 174.249 174.600 -0.101 0.000 1.284 301 S CA -0.281 57.868 58.200 -0.085 0.000 0.973 301 S CB -0.615 62.550 63.200 -0.059 0.000 1.330 301 S HN 0.839 nan 8.310 nan 0.000 0.493 302 Q N 2.525 122.241 119.800 -0.140 0.000 2.309 302 Q HA 0.331 4.678 4.340 0.012 0.000 0.273 302 Q C -0.885 174.990 176.000 -0.208 0.000 1.040 302 Q CA -0.829 54.877 55.803 -0.161 0.000 0.834 302 Q CB 1.120 29.746 28.738 -0.186 0.000 1.345 302 Q HN 0.394 nan 8.270 nan 0.000 0.414 303 M N 2.344 121.838 119.600 -0.177 0.000 2.394 303 M HA -0.083 4.404 4.480 0.012 0.000 0.394 303 M C 1.109 177.201 176.300 -0.347 0.000 1.611 303 M CA 2.366 57.552 55.300 -0.190 0.000 0.941 303 M CB -0.693 31.840 32.600 -0.113 0.000 2.094 303 M HN 1.102 nan 8.290 nan 0.000 0.485 304 G N 3.590 112.147 108.800 -0.404 0.000 2.225 304 G HA2 -0.250 3.717 3.960 0.012 0.000 0.254 304 G HA3 -0.250 3.717 3.960 0.012 0.000 0.254 304 G C 0.646 174.956 174.900 -0.984 0.000 0.988 304 G CA 0.180 44.846 45.100 -0.723 0.000 0.625 304 G HN 0.564 nan 8.290 nan 0.000 0.527 305 M N 0.451 119.638 119.600 -0.688 0.000 2.541 305 M HA 0.483 4.970 4.480 0.012 0.000 0.252 305 M C 2.205 178.303 176.300 -0.337 0.000 1.125 305 M CA 1.041 55.976 55.300 -0.608 0.000 1.091 305 M CB -0.246 32.062 32.600 -0.486 0.000 1.420 305 M HN 0.766 nan 8.290 nan 0.000 0.486 306 A N 0.437 123.109 122.820 -0.247 0.000 2.500 306 A HA 0.333 4.660 4.320 0.012 0.000 0.267 306 A C 0.686 178.223 177.584 -0.079 0.000 1.290 306 A CA -0.348 51.623 52.037 -0.110 0.000 0.928 306 A CB -0.121 18.820 19.000 -0.098 0.000 1.066 306 A HN 0.213 nan 8.150 nan 0.000 0.516 307 I N 1.255 121.747 120.570 -0.129 0.000 2.588 307 I HA 0.175 4.352 4.170 0.012 0.000 0.283 307 I C 1.202 177.347 176.117 0.047 0.000 1.119 307 I CA -0.217 61.034 61.300 -0.082 0.000 1.419 307 I CB 0.127 37.991 38.000 -0.228 0.000 1.394 307 I HN 0.333 nan 8.210 nan 0.000 0.562 308 A N 9.130 131.972 122.820 0.037 0.000 2.603 308 A HA 0.099 4.426 4.320 0.012 0.000 0.235 308 A C -1.478 176.140 177.584 0.056 0.000 1.035 308 A CA -0.338 51.716 52.037 0.029 0.000 0.755 308 A CB -0.628 18.383 19.000 0.019 0.000 0.954 308 A HN 0.697 nan 8.150 nan 0.000 0.511 309 P HA 0.220 nan 4.420 nan 0.000 0.254 309 P C -0.053 177.095 177.300 -0.253 0.000 1.494 309 P CA 0.239 63.233 63.100 -0.177 0.000 0.961 309 P CB -0.057 31.499 31.700 -0.239 0.000 1.493 310 F N 1.172 121.134 119.950 0.021 0.000 2.732 310 F HA 0.041 4.575 4.527 0.012 0.000 0.303 310 F C 1.761 177.526 175.800 -0.058 0.000 1.110 310 F CA 0.139 58.125 58.000 -0.023 0.000 1.355 310 F CB -0.283 38.650 39.000 -0.111 0.000 1.081 310 F HN -0.028 nan 8.300 nan 0.000 0.565 311 D N 0.027 120.458 120.400 0.052 0.000 2.347 311 D HA -0.070 4.577 4.640 0.012 0.000 0.215 311 D C 0.249 176.544 176.300 -0.009 0.000 0.976 311 D CA 0.592 54.596 54.000 0.007 0.000 0.884 311 D CB 0.038 40.833 40.800 -0.009 0.000 0.915 311 D HN 0.239 nan 8.370 nan 0.000 0.526 312 K N -0.040 120.350 120.400 -0.015 0.000 2.444 312 K HA 0.496 4.823 4.320 0.012 0.000 0.252 312 K C -2.879 173.708 176.600 -0.022 0.000 0.993 312 K CA -2.323 53.945 56.287 -0.032 0.000 0.847 312 K CB 1.916 34.380 32.500 -0.060 0.000 1.340 312 K HN -0.253 nan 8.250 nan 0.000 0.446 313 P HA -0.112 nan 4.420 nan 0.000 0.264 313 P C -1.150 176.130 177.300 -0.033 0.000 1.183 313 P CA 0.476 63.568 63.100 -0.013 0.000 0.763 313 P CB 0.304 31.991 31.700 -0.022 0.000 0.807 314 H N 4.780 123.789 119.070 -0.102 0.000 2.505 314 H HA 0.325 4.888 4.556 0.012 0.000 0.338 314 H C -2.478 172.751 175.328 -0.166 0.000 1.057 314 H CA -2.505 53.437 56.048 -0.176 0.000 1.202 314 H CB 1.472 31.109 29.762 -0.209 0.000 1.466 314 H HN 0.219 nan 8.280 nan 0.000 0.499 315 P HA -0.054 nan 4.420 nan 0.000 0.266 315 P C 0.439 177.698 177.300 -0.068 0.000 1.195 315 P CA 0.064 62.990 63.100 -0.289 0.000 0.768 315 P CB 1.688 32.821 31.700 -0.944 0.000 0.838 316 V N 2.622 122.547 119.914 0.017 0.000 2.743 316 V HA 0.189 4.316 4.120 0.012 0.000 0.237 316 V C 0.994 177.185 176.094 0.161 0.000 1.113 316 V CA 1.313 63.691 62.300 0.131 0.000 1.141 316 V CB -0.314 31.648 31.823 0.232 0.000 0.873 316 V HN 0.638 nan 8.190 nan 0.000 0.486 317 M N -0.411 119.294 119.600 0.174 0.000 2.534 317 M HA 0.686 5.173 4.480 0.012 0.000 0.280 317 M C -1.136 175.288 176.300 0.207 0.000 1.217 317 M CA -0.848 54.602 55.300 0.251 0.000 0.893 317 M CB 2.412 35.082 32.600 0.117 0.000 1.730 317 M HN 0.014 nan 8.290 nan 0.000 0.483 318 R N 1.946 122.554 120.500 0.179 0.000 2.297 318 R HA 0.737 5.085 4.340 0.012 0.000 0.308 318 R C -1.901 174.316 176.300 -0.138 0.000 1.029 318 R CA -0.117 55.989 56.100 0.009 0.000 0.929 318 R CB 0.432 30.683 30.300 -0.082 0.000 1.046 318 R HN 0.838 nan 8.270 nan 0.000 0.461 319 I N 3.874 124.230 120.570 -0.357 0.000 2.339 319 I HA 0.236 4.413 4.170 0.012 0.000 0.290 319 I C -0.328 175.609 176.117 -0.300 0.000 0.994 319 I CA -0.715 60.337 61.300 -0.414 0.000 1.191 319 I CB 1.728 39.244 38.000 -0.807 0.000 1.343 319 I HN 0.516 nan 8.210 nan 0.000 0.458 320 Q N 9.477 129.181 119.800 -0.160 0.000 2.400 320 Q HA 0.449 4.796 4.340 0.012 0.000 0.255 320 Q C -2.589 173.374 176.000 -0.062 0.000 1.008 320 Q CA -2.092 53.653 55.803 -0.097 0.000 0.841 320 Q CB 1.358 30.035 28.738 -0.102 0.000 1.220 320 Q HN 0.207 nan 8.270 nan 0.000 0.474 321 P HA 0.160 nan 4.420 nan 0.000 0.268 321 P C -0.773 176.517 177.300 -0.017 0.000 1.204 321 P CA 0.129 63.239 63.100 0.016 0.000 0.768 321 P CB 0.423 32.156 31.700 0.055 0.000 0.842 322 I N -1.638 118.918 120.570 -0.024 0.000 2.969 322 I HA 0.816 4.994 4.170 0.012 0.000 0.307 322 I C -0.805 175.300 176.117 -0.020 0.000 1.149 322 I CA -1.672 59.610 61.300 -0.031 0.000 1.008 322 I CB 2.601 40.569 38.000 -0.053 0.000 1.232 322 I HN 0.160 nan 8.210 nan 0.000 0.435 323 A N 5.606 128.415 122.820 -0.018 0.000 3.079 323 A HA 0.714 5.041 4.320 0.012 0.000 0.315 323 A C -0.133 177.447 177.584 -0.008 0.000 1.334 323 A CA -0.463 51.567 52.037 -0.012 0.000 1.048 323 A CB -0.746 18.248 19.000 -0.011 0.000 1.156 323 A HN 0.709 nan 8.150 nan 0.000 0.523 324 I N -2.835 117.732 120.570 -0.006 0.000 3.170 324 I HA 0.665 4.842 4.170 0.012 0.000 0.312 324 I C -0.033 176.091 176.117 0.011 0.000 1.085 324 I CA -0.963 60.338 61.300 0.001 0.000 0.999 324 I CB 1.888 39.886 38.000 -0.003 0.000 1.233 324 I HN 0.056 nan 8.210 nan 0.000 0.467 325 S N 1.913 117.623 115.700 0.017 0.000 2.549 325 S HA 0.592 5.069 4.470 0.012 0.000 0.286 325 S C -0.053 174.569 174.600 0.036 0.000 1.314 325 S CA -0.274 57.941 58.200 0.025 0.000 1.062 325 S CB 0.612 63.828 63.200 0.026 0.000 0.865 325 S HN 0.901 nan 8.310 nan 0.000 0.498 326 A N 1.723 124.569 122.820 0.043 0.000 2.574 326 A HA 0.717 5.044 4.320 0.012 0.000 0.297 326 A C 0.295 177.920 177.584 0.068 0.000 1.062 326 A CA -0.525 51.548 52.037 0.061 0.000 0.686 326 A CB 1.229 20.271 19.000 0.070 0.000 1.285 326 A HN 0.960 nan 8.150 nan 0.000 0.403 327 S N 0.498 116.245 115.700 0.078 0.000 2.787 327 S HA 0.399 4.877 4.470 0.012 0.000 0.255 327 S C 0.901 175.557 174.600 0.094 0.000 1.051 327 S CA 0.426 58.673 58.200 0.079 0.000 1.124 327 S CB -0.200 63.034 63.200 0.057 0.000 1.104 327 S HN 1.833 nan 8.310 nan 0.000 0.623 328 G N 1.249 110.117 108.800 0.114 0.000 2.484 328 G HA2 0.509 4.476 3.960 0.012 0.000 0.235 328 G HA3 0.509 4.476 3.960 0.012 0.000 0.235 328 G C -0.059 174.918 174.900 0.127 0.000 1.282 328 G CA 0.239 45.403 45.100 0.106 0.000 0.857 328 G HN 0.896 nan 8.290 nan 0.000 0.571 329 A N 1.116 123.905 122.820 -0.052 0.000 2.532 329 A HA 0.689 5.016 4.320 0.012 0.000 0.290 329 A C -1.021 176.198 177.584 -0.608 0.000 1.143 329 A CA -0.754 51.124 52.037 -0.265 0.000 0.728 329 A CB 1.840 20.774 19.000 -0.109 0.000 1.317 329 A HN 1.196 nan 8.150 nan 0.000 0.414 330 L N 2.086 122.703 121.223 -1.011 0.000 2.259 330 L HA 0.583 4.930 4.340 0.012 0.000 0.288 330 L C -2.236 174.364 176.870 -0.450 0.000 1.051 330 L CA -1.479 52.828 54.840 -0.888 0.000 0.824 330 L CB 0.373 41.551 42.059 -1.468 0.000 1.206 330 L HN 0.463 nan 8.230 nan 0.000 0.429 331 P HA 0.269 nan 4.420 nan 0.000 0.274 331 P C -0.187 177.038 177.300 -0.124 0.000 1.246 331 P CA -0.353 62.652 63.100 -0.158 0.000 0.795 331 P CB 0.763 32.401 31.700 -0.103 0.000 1.006 332 D N -0.984 119.372 120.400 -0.074 0.000 2.144 332 D HA -0.027 4.620 4.640 0.012 0.000 0.200 332 D C 0.136 176.420 176.300 -0.026 0.000 0.978 332 D CA 1.541 55.516 54.000 -0.041 0.000 0.833 332 D CB -0.043 40.743 40.800 -0.023 0.000 0.961 332 D HN 0.323 nan 8.370 nan 0.000 0.470 333 T N -0.198 114.341 114.554 -0.026 0.000 2.921 333 T HA 0.429 4.786 4.350 0.012 0.000 0.297 333 T C 1.022 175.716 174.700 -0.010 0.000 1.013 333 T CA -0.543 61.551 62.100 -0.010 0.000 0.990 333 T CB 2.210 71.076 68.868 -0.004 0.000 1.023 333 T HN -0.191 nan 8.240 nan 0.000 0.447 334 L N 1.122 122.346 121.223 0.003 0.000 2.349 334 L HA 0.478 4.825 4.340 0.012 0.000 0.200 334 L C 1.007 177.891 176.870 0.024 0.000 1.064 334 L CA 0.117 54.962 54.840 0.009 0.000 0.821 334 L CB 0.384 42.456 42.059 0.020 0.000 1.027 334 L HN 0.581 nan 8.230 nan 0.000 0.476 335 S N -1.703 114.016 115.700 0.032 0.000 2.595 335 S HA 0.374 4.851 4.470 0.012 0.000 0.270 335 S C -1.465 173.162 174.600 0.044 0.000 1.145 335 S CA -0.522 57.706 58.200 0.048 0.000 0.825 335 S CB 1.809 65.054 63.200 0.075 0.000 1.107 335 S HN -0.017 nan 8.310 nan 0.000 0.461 336 S N 2.320 118.053 115.700 0.054 0.000 2.530 336 S HA 0.720 5.197 4.470 0.012 0.000 0.322 336 S C -1.214 173.431 174.600 0.075 0.000 1.085 336 S CA -0.528 57.700 58.200 0.047 0.000 1.096 336 S CB 0.031 63.255 63.200 0.040 0.000 0.988 336 S HN 0.473 nan 8.310 nan 0.000 0.466 337 L N 5.674 126.923 121.223 0.044 0.000 2.375 337 L HA 0.634 4.981 4.340 0.012 0.000 0.268 337 L C -1.676 175.210 176.870 0.025 0.000 1.058 337 L CA -1.716 53.153 54.840 0.049 0.000 0.803 337 L CB 0.198 42.177 42.059 -0.134 0.000 1.212 337 L HN 0.534 nan 8.230 nan 0.000 0.451 338 P HA 0.215 nan 4.420 nan 0.000 0.270 338 P C -0.881 176.391 177.300 -0.046 0.000 1.223 338 P CA -0.545 62.588 63.100 0.056 0.000 0.785 338 P CB 0.437 32.239 31.700 0.169 0.000 0.923 339 A N 2.285 125.081 122.820 -0.040 0.000 2.406 339 A HA 0.225 4.552 4.320 0.012 0.000 0.243 339 A C 0.603 178.105 177.584 -0.135 0.000 1.082 339 A CA -0.482 51.505 52.037 -0.082 0.000 0.786 339 A CB -0.402 18.564 19.000 -0.057 0.000 1.029 339 A HN 0.573 nan 8.150 nan 0.000 0.495 340 L N 2.189 123.312 121.223 -0.168 0.000 2.485 340 L HA 0.172 4.519 4.340 0.012 0.000 0.275 340 L C -1.472 175.247 176.870 -0.251 0.000 1.207 340 L CA -1.152 53.548 54.840 -0.234 0.000 0.855 340 L CB -0.069 41.880 42.059 -0.183 0.000 1.114 340 L HN 0.597 nan 8.230 nan 0.000 0.485 341 P HA 0.079 nan 4.420 nan 0.000 0.272 341 P C -0.573 176.616 177.300 -0.185 0.000 1.223 341 P CA -0.436 62.463 63.100 -0.335 0.000 0.784 341 P CB 0.700 32.032 31.700 -0.614 0.000 0.923 342 S N 1.556 117.196 115.700 -0.100 0.000 2.558 342 S HA -0.004 4.474 4.470 0.012 0.000 0.288 342 S C 1.431 176.001 174.600 -0.050 0.000 1.318 342 S CA -0.420 57.744 58.200 -0.059 0.000 1.056 342 S CB 0.076 63.259 63.200 -0.028 0.000 0.853 342 S HN 0.325 nan 8.310 nan 0.000 0.505 343 L N 1.618 122.817 121.223 -0.039 0.000 2.341 343 L HA 0.178 4.526 4.340 0.012 0.000 0.214 343 L C 0.637 177.504 176.870 -0.006 0.000 1.115 343 L CA 0.961 55.786 54.840 -0.025 0.000 0.820 343 L CB -1.061 40.983 42.059 -0.026 0.000 0.944 343 L HN 0.535 nan 8.230 nan 0.000 0.452 344 E N 0.211 120.407 120.200 -0.005 0.000 2.498 344 E HA 0.361 4.718 4.350 0.012 0.000 0.252 344 E C 1.352 177.960 176.600 0.013 0.000 1.025 344 E CA 0.880 57.281 56.400 0.003 0.000 0.938 344 E CB -0.436 29.265 29.700 0.001 0.000 0.947 344 E HN 0.314 nan 8.360 nan 0.000 0.478 345 G N 2.780 111.589 108.800 0.015 0.000 2.179 345 G HA2 -0.299 3.668 3.960 0.012 0.000 0.260 345 G HA3 -0.299 3.668 3.960 0.012 0.000 0.260 345 G C 0.206 175.127 174.900 0.034 0.000 0.977 345 G CA -0.147 44.966 45.100 0.022 0.000 0.641 345 G HN 0.425 nan 8.290 nan 0.000 0.533 346 L N 1.771 123.018 121.223 0.039 0.000 2.485 346 L HA 0.229 4.577 4.340 0.012 0.000 0.275 346 L C 1.150 178.051 176.870 0.051 0.000 1.207 346 L CA 0.159 55.036 54.840 0.062 0.000 0.855 346 L CB 0.302 42.402 42.059 0.069 0.000 1.114 346 L HN 0.138 nan 8.230 nan 0.000 0.485 347 T N 2.672 117.266 114.554 0.066 0.000 2.902 347 T HA 0.159 4.516 4.350 0.012 0.000 0.301 347 T C 0.126 174.845 174.700 0.031 0.000 1.012 347 T CA -0.382 61.740 62.100 0.037 0.000 1.151 347 T CB 0.660 69.556 68.868 0.047 0.000 0.946 347 T HN 0.250 nan 8.240 nan 0.000 0.542 348 V N 5.868 125.765 119.914 -0.027 0.000 2.394 348 V HA 0.413 4.540 4.120 0.012 0.000 0.282 348 V C 0.405 176.391 176.094 -0.181 0.000 1.031 348 V CA -0.765 61.502 62.300 -0.055 0.000 0.881 348 V CB 1.178 32.972 31.823 -0.048 0.000 0.982 348 V HN 0.731 nan 8.190 nan 0.000 0.451 349 R N 4.006 124.330 120.500 -0.294 0.000 2.387 349 R HA 0.519 4.866 4.340 0.012 0.000 0.314 349 R C -0.817 175.247 176.300 -0.394 0.000 0.958 349 R CA -0.792 54.976 56.100 -0.553 0.000 0.846 349 R CB 2.034 31.603 30.300 -1.218 0.000 1.147 349 R HN 0.630 nan 8.270 nan 0.000 0.447 350 K N 3.509 123.728 120.400 -0.302 0.000 2.227 350 K HA 0.338 4.666 4.320 0.012 0.000 0.280 350 K C -0.697 175.781 176.600 -0.202 0.000 1.041 350 K CA -0.670 55.497 56.287 -0.201 0.000 0.905 350 K CB 1.025 33.444 32.500 -0.135 0.000 1.068 350 K HN 0.141 nan 8.250 nan 0.000 0.470 351 L N 3.176 124.289 121.223 -0.183 0.000 2.353 351 L HA 0.174 4.521 4.340 0.012 0.000 0.270 351 L C -0.525 176.255 176.870 -0.150 0.000 1.003 351 L CA -0.412 54.334 54.840 -0.157 0.000 0.862 351 L CB 1.413 43.349 42.059 -0.205 0.000 1.221 351 L HN 0.525 nan 8.230 nan 0.000 0.430 352 Q N 3.438 123.184 119.800 -0.090 0.000 2.337 352 Q HA 0.485 4.832 4.340 0.012 0.000 0.255 352 Q C -1.107 174.854 176.000 -0.065 0.000 0.997 352 Q CA 0.043 55.801 55.803 -0.074 0.000 0.925 352 Q CB 0.689 29.401 28.738 -0.044 0.000 1.212 352 Q HN 0.530 nan 8.270 nan 0.000 0.436 353 L N 3.068 124.230 121.223 -0.102 0.000 2.371 353 L HA 0.593 4.940 4.340 0.012 0.000 0.272 353 L C 0.095 176.912 176.870 -0.089 0.000 1.124 353 L CA -0.523 54.243 54.840 -0.124 0.000 0.816 353 L CB 0.920 42.815 42.059 -0.273 0.000 1.129 353 L HN 0.826 nan 8.230 nan 0.000 0.448 354 S N 3.130 118.789 115.700 -0.067 0.000 2.570 354 S HA 0.718 5.195 4.470 0.012 0.000 0.270 354 S C -0.908 173.680 174.600 -0.020 0.000 1.149 354 S CA -0.964 57.221 58.200 -0.025 0.000 0.837 354 S CB 2.282 65.482 63.200 0.001 0.000 1.124 354 S HN 0.667 nan 8.310 nan 0.000 0.465 355 M N 2.234 121.836 119.600 0.002 0.000 2.395 355 M HA 0.403 4.890 4.480 0.012 0.000 0.307 355 M C -1.321 174.996 176.300 0.029 0.000 1.091 355 M CA -0.396 54.906 55.300 0.005 0.000 0.919 355 M CB 1.799 34.395 32.600 -0.007 0.000 1.662 355 M HN 0.932 nan 8.290 nan 0.000 0.440 356 D N 5.817 126.244 120.400 0.044 0.000 2.531 356 D HA 0.030 4.677 4.640 0.012 0.000 0.239 356 D C -1.860 174.468 176.300 0.047 0.000 1.144 356 D CA -0.824 53.207 54.000 0.052 0.000 0.869 356 D CB 1.312 42.154 40.800 0.071 0.000 1.160 356 D HN 0.392 nan 8.370 nan 0.000 0.484 357 P HA -0.232 nan 4.420 nan 0.000 0.217 357 P C 1.546 178.870 177.300 0.040 0.000 1.158 357 P CA 1.415 64.537 63.100 0.037 0.000 0.887 357 P CB 0.013 31.733 31.700 0.032 0.000 0.792 358 M N -1.371 118.256 119.600 0.046 0.000 2.108 358 M HA -0.154 4.333 4.480 0.012 0.000 0.261 358 M C 2.023 178.354 176.300 0.052 0.000 1.066 358 M CA 1.705 57.034 55.300 0.049 0.000 1.107 358 M CB -1.138 31.498 32.600 0.059 0.000 1.356 358 M HN -0.157 nan 8.290 nan 0.000 0.406 359 L N -0.355 120.905 121.223 0.062 0.000 2.012 359 L HA -0.289 4.058 4.340 0.012 0.000 0.210 359 L C 1.950 178.841 176.870 0.036 0.000 1.073 359 L CA 2.548 57.422 54.840 0.057 0.000 0.748 359 L CB -0.742 41.360 42.059 0.073 0.000 0.891 359 L HN 0.460 nan 8.230 nan 0.000 0.431 360 D N -0.608 119.815 120.400 0.039 0.000 2.104 360 D HA -0.275 4.372 4.640 0.012 0.000 0.194 360 D C 2.194 178.512 176.300 0.030 0.000 0.994 360 D CA 1.820 55.842 54.000 0.037 0.000 0.830 360 D CB 0.028 40.851 40.800 0.037 0.000 0.959 360 D HN 0.225 nan 8.370 nan 0.000 0.452 361 M N -0.727 118.890 119.600 0.028 0.000 2.123 361 M HA -0.001 4.486 4.480 0.012 0.000 0.263 361 M C 2.297 178.609 176.300 0.020 0.000 1.069 361 M CA 1.021 56.335 55.300 0.024 0.000 1.133 361 M CB -0.168 32.447 32.600 0.024 0.000 1.356 361 M HN 0.122 nan 8.290 nan 0.000 0.415 362 M N -0.153 119.458 119.600 0.019 0.000 2.073 362 M HA -0.170 4.317 4.480 0.012 0.000 0.258 362 M C 2.071 178.367 176.300 -0.008 0.000 1.070 362 M CA 2.200 57.505 55.300 0.008 0.000 1.103 362 M CB -0.696 31.912 32.600 0.013 0.000 1.321 362 M HN 0.419 nan 8.290 nan 0.000 0.405 363 G N -0.360 108.434 108.800 -0.010 0.000 2.446 363 G HA2 -0.291 3.676 3.960 0.012 0.000 0.217 363 G HA3 -0.291 3.676 3.960 0.012 0.000 0.217 363 G C 1.375 176.284 174.900 0.015 0.000 1.168 363 G CA 1.250 46.342 45.100 -0.013 0.000 0.771 363 G HN 0.399 nan 8.290 nan 0.000 0.551 364 M N 0.739 120.354 119.600 0.025 0.000 2.108 364 M HA -0.011 4.476 4.480 0.012 0.000 0.261 364 M C 3.128 179.447 176.300 0.031 0.000 1.066 364 M CA 2.357 57.676 55.300 0.032 0.000 1.107 364 M CB -0.627 31.988 32.600 0.027 0.000 1.356 364 M HN 0.409 nan 8.290 nan 0.000 0.406 365 Q N -0.525 119.287 119.800 0.020 0.000 2.061 365 Q HA -0.242 4.105 4.340 0.012 0.000 0.204 365 Q C 2.069 178.077 176.000 0.013 0.000 0.984 365 Q CA 2.464 58.276 55.803 0.015 0.000 0.846 365 Q CB -1.180 27.563 28.738 0.009 0.000 0.902 365 Q HN 0.708 nan 8.270 nan 0.000 0.421 366 M N -0.729 118.874 119.600 0.004 0.000 2.159 366 M HA -0.055 4.432 4.480 0.012 0.000 0.263 366 M C 2.364 178.681 176.300 0.027 0.000 1.063 366 M CA 1.502 56.798 55.300 -0.006 0.000 1.110 366 M CB -0.047 32.532 32.600 -0.034 0.000 1.374 366 M HN 0.499 nan 8.290 nan 0.000 0.411 367 L N 0.300 121.569 121.223 0.078 0.000 2.027 367 L HA -0.210 4.137 4.340 0.012 0.000 0.206 367 L C 2.218 179.198 176.870 0.184 0.000 1.074 367 L CA 1.730 56.680 54.840 0.183 0.000 0.745 367 L CB -0.422 41.737 42.059 0.167 0.000 0.898 367 L HN 0.246 nan 8.230 nan 0.000 0.433 368 M N -1.034 118.626 119.600 0.100 0.000 2.117 368 M HA -0.180 4.307 4.480 0.012 0.000 0.262 368 M C 2.229 178.559 176.300 0.050 0.000 1.065 368 M CA 1.384 56.731 55.300 0.078 0.000 1.114 368 M CB -1.355 31.272 32.600 0.046 0.000 1.361 368 M HN 0.181 nan 8.290 nan 0.000 0.408 369 E N 0.356 120.568 120.200 0.019 0.000 2.085 369 E HA -0.185 4.172 4.350 0.012 0.000 0.194 369 E C 2.089 178.651 176.600 -0.063 0.000 0.994 369 E CA 1.426 57.816 56.400 -0.017 0.000 0.801 369 E CB -0.171 29.514 29.700 -0.025 0.000 0.743 369 E HN 0.406 nan 8.360 nan 0.000 0.453 370 K N -1.480 118.857 120.400 -0.105 0.000 2.103 370 K HA -0.076 4.251 4.320 0.012 0.000 0.204 370 K C 0.996 177.330 176.600 -0.443 0.000 1.052 370 K CA 1.169 57.255 56.287 -0.334 0.000 0.945 370 K CB 0.061 32.262 32.500 -0.498 0.000 0.722 370 K HN 0.174 nan 8.250 nan 0.000 0.443 371 Y N -1.400 118.908 120.300 0.013 0.000 2.452 371 Y HA 0.313 4.867 4.550 0.008 0.000 0.262 371 Y C 1.037 176.946 175.900 0.014 0.000 1.089 371 Y CA 0.084 58.197 58.100 0.022 0.000 1.262 371 Y CB 1.050 39.537 38.460 0.046 0.000 1.236 371 Y HN 0.219 nan 8.280 nan 0.000 0.512 372 G N 1.148 110.035 108.800 0.145 0.000 2.553 372 G HA2 -0.400 3.568 3.960 0.012 0.000 0.242 372 G HA3 -0.400 3.568 3.960 0.012 0.000 0.242 372 G C 0.738 175.688 174.900 0.082 0.000 1.277 372 G CA 0.451 45.603 45.100 0.086 0.000 0.910 372 G HN 0.358 nan 8.290 nan 0.000 0.576 373 D N -0.861 119.570 120.400 0.052 0.000 2.265 373 D HA -0.035 4.612 4.640 0.012 0.000 0.208 373 D C 2.258 178.575 176.300 0.027 0.000 0.977 373 D CA 2.406 56.426 54.000 0.033 0.000 0.871 373 D CB -0.263 40.549 40.800 0.021 0.000 0.925 373 D HN 0.847 nan 8.370 nan 0.000 0.485 374 Q N -0.132 119.695 119.800 0.044 0.000 2.226 374 Q HA 0.097 4.444 4.340 0.012 0.000 0.204 374 Q C 2.238 178.228 176.000 -0.016 0.000 0.975 374 Q CA 1.651 57.468 55.803 0.023 0.000 0.866 374 Q CB -0.572 28.198 28.738 0.054 0.000 0.915 374 Q HN 0.530 nan 8.270 nan 0.000 0.440 375 A N -0.472 122.357 122.820 0.015 0.000 2.070 375 A HA -0.100 4.227 4.320 0.012 0.000 0.220 375 A C 1.470 179.014 177.584 -0.065 0.000 1.159 375 A CA 1.383 53.398 52.037 -0.036 0.000 0.656 375 A CB -0.213 18.830 19.000 0.072 0.000 0.800 375 A HN 0.386 nan 8.150 nan 0.000 0.453 376 M N -0.483 119.095 119.600 -0.037 0.000 2.404 376 M HA 0.313 4.800 4.480 0.012 0.000 0.271 376 M C 0.754 177.024 176.300 -0.049 0.000 1.128 376 M CA -0.354 54.921 55.300 -0.042 0.000 0.982 376 M CB -0.993 31.595 32.600 -0.019 0.000 1.445 376 M HN 0.342 nan 8.290 nan 0.000 0.495 377 A N 0.250 123.036 122.820 -0.057 0.000 2.511 377 A HA 0.471 4.798 4.320 0.012 0.000 0.242 377 A C 1.481 179.027 177.584 -0.065 0.000 1.069 377 A CA 0.948 52.954 52.037 -0.052 0.000 0.763 377 A CB -0.298 18.673 19.000 -0.048 0.000 1.001 377 A HN 0.880 nan 8.150 nan 0.000 0.498 378 G N 0.844 109.614 108.800 -0.051 0.000 2.212 378 G HA2 -0.234 3.733 3.960 0.012 0.000 0.266 378 G HA3 -0.234 3.733 3.960 0.012 0.000 0.266 378 G C 0.454 175.323 174.900 -0.053 0.000 0.978 378 G CA 0.689 45.757 45.100 -0.053 0.000 0.632 378 G HN 0.604 nan 8.290 nan 0.000 0.537 404 F N 1.875 121.856 119.950 0.052 0.000 2.546 404 F HA 0.112 4.647 4.527 0.013 0.000 0.298 404 F C 1.308 177.052 175.800 -0.094 0.000 1.120 404 F CA 0.736 58.718 58.000 -0.029 0.000 1.456 404 F CB -0.408 38.541 39.000 -0.085 0.000 1.088 404 F HN 0.321 nan 8.300 nan 0.000 0.572 405 H N -1.016 117.757 119.070 -0.495 0.000 2.545 405 H HA 0.027 4.592 4.556 0.014 0.000 0.282 405 H C 0.291 175.268 175.328 -0.586 0.000 1.020 405 H CA 1.610 57.348 56.048 -0.517 0.000 1.243 405 H CB -0.225 29.138 29.762 -0.664 0.000 1.377 405 H HN 0.524 nan 8.280 nan 0.000 0.581 406 H N -2.090 117.041 119.070 0.101 0.000 2.777 406 H HA 0.413 4.976 4.556 0.011 0.000 0.244 406 H C 1.008 176.395 175.328 0.098 0.000 1.185 406 H CA 0.350 56.461 56.048 0.105 0.000 0.945 406 H CB 1.001 30.811 29.762 0.081 0.000 1.994 406 H HN 0.275 nan 8.280 nan 0.000 0.638 407 A N -0.037 122.882 122.820 0.165 0.000 2.132 407 A HA 0.074 4.401 4.320 0.012 0.000 0.213 407 A C 0.618 178.265 177.584 0.104 0.000 1.154 407 A CA 0.129 52.249 52.037 0.137 0.000 0.753 407 A CB -0.074 19.013 19.000 0.145 0.000 0.826 407 A HN 0.333 nan 8.150 nan 0.000 0.469 408 N N 0.425 119.188 118.700 0.105 0.000 2.479 408 N HA 0.480 5.227 4.740 0.012 0.000 0.285 408 N C -0.771 174.802 175.510 0.106 0.000 1.075 408 N CA -0.017 53.074 53.050 0.068 0.000 0.967 408 N CB 0.946 39.464 38.487 0.052 0.000 1.137 408 N HN 0.216 nan 8.380 nan 0.000 0.472 409 K N 1.411 121.856 120.400 0.076 0.000 2.536 409 K HA 0.546 4.873 4.320 0.012 0.000 0.269 409 K C -1.257 175.396 176.600 0.087 0.000 0.965 409 K CA -0.641 55.705 56.287 0.099 0.000 0.860 409 K CB 2.273 34.820 32.500 0.079 0.000 1.423 409 K HN 0.318 nan 8.250 nan 0.000 0.438 410 I N 2.054 122.695 120.570 0.118 0.000 2.465 410 I HA 0.198 4.375 4.170 0.012 0.000 0.291 410 I C -0.374 175.790 176.117 0.078 0.000 1.014 410 I CA -0.850 60.511 61.300 0.102 0.000 1.093 410 I CB 1.641 39.746 38.000 0.177 0.000 1.267 410 I HN 0.640 nan 8.210 nan 0.000 0.431 411 N N 4.662 123.384 118.700 0.038 0.000 2.716 411 N HA -0.202 4.545 4.740 0.012 0.000 0.250 411 N C 0.908 176.438 175.510 0.032 0.000 1.033 411 N CA 1.415 54.480 53.050 0.025 0.000 0.727 411 N CB -0.957 37.549 38.487 0.032 0.000 0.950 411 N HN 1.176 nan 8.380 nan 0.000 0.541 412 G N -1.178 107.642 108.800 0.034 0.000 2.155 412 G HA2 -0.331 3.636 3.960 0.012 0.000 0.257 412 G HA3 -0.331 3.636 3.960 0.012 0.000 0.257 412 G C -0.222 174.705 174.900 0.045 0.000 0.983 412 G CA 0.660 45.781 45.100 0.034 0.000 0.676 412 G HN 0.573 nan 8.290 nan 0.000 0.528 413 Q N -0.320 119.518 119.800 0.064 0.000 2.321 413 Q HA 0.672 5.019 4.340 0.012 0.000 0.270 413 Q C 0.134 176.205 176.000 0.118 0.000 1.032 413 Q CA -0.231 55.616 55.803 0.073 0.000 0.784 413 Q CB 2.144 30.919 28.738 0.061 0.000 1.264 413 Q HN 0.693 nan 8.270 nan 0.000 0.448 414 A N 2.194 125.091 122.820 0.129 0.000 2.425 414 A HA 0.225 4.552 4.320 0.012 0.000 0.249 414 A C -0.317 177.410 177.584 0.238 0.000 1.084 414 A CA -0.284 51.879 52.037 0.211 0.000 0.781 414 A CB 0.026 19.184 19.000 0.264 0.000 1.019 414 A HN 0.713 nan 8.150 nan 0.000 0.490 415 F N 1.793 121.838 119.950 0.159 0.000 2.500 415 F HA 0.034 4.568 4.527 0.011 0.000 0.409 415 F C 0.284 176.168 175.800 0.140 0.000 0.982 415 F CA 0.857 58.946 58.000 0.148 0.000 1.163 415 F CB 0.057 39.162 39.000 0.174 0.000 0.942 415 F HN 0.646 nan 8.300 nan 0.000 0.535 416 D N 6.348 126.414 120.400 -0.557 0.000 2.414 416 D HA 0.172 4.819 4.640 0.012 0.000 0.232 416 D C 0.903 176.599 176.300 -1.007 0.000 1.070 416 D CA -0.498 53.119 54.000 -0.639 0.000 0.839 416 D CB 1.148 41.768 40.800 -0.299 0.000 1.079 416 D HN 0.723 nan 8.370 nan 0.000 0.521 417 M N 3.122 122.080 119.600 -1.070 0.000 2.549 417 M HA -0.001 4.487 4.480 0.012 0.000 0.260 417 M C 0.187 176.269 176.300 -0.363 0.000 1.076 417 M CA 1.407 56.253 55.300 -0.757 0.000 1.090 417 M CB -0.040 32.275 32.600 -0.474 0.000 1.418 417 M HN 0.401 nan 8.290 nan 0.000 0.486 418 N N -0.500 118.006 118.700 -0.323 0.000 2.236 418 N HA 0.054 4.801 4.740 0.012 0.000 0.196 418 N C -0.449 174.960 175.510 -0.167 0.000 1.114 418 N CA 0.052 52.976 53.050 -0.209 0.000 0.859 418 N CB 0.559 38.937 38.487 -0.180 0.000 0.982 418 N HN 0.006 nan 8.380 nan 0.000 0.493 419 K N 1.291 121.583 120.400 -0.180 0.000 2.723 419 K HA 0.320 4.647 4.320 0.012 0.000 0.229 419 K C -2.926 173.616 176.600 -0.097 0.000 1.022 419 K CA -1.917 54.297 56.287 -0.122 0.000 1.045 419 K CB 1.091 33.526 32.500 -0.110 0.000 1.227 419 K HN -0.208 nan 8.250 nan 0.000 0.516 420 P HA 0.007 nan 4.420 nan 0.000 0.264 420 P C 0.472 177.723 177.300 -0.081 0.000 1.193 420 P CA 0.065 63.116 63.100 -0.081 0.000 0.763 420 P CB 0.703 32.351 31.700 -0.088 0.000 0.810 421 M N 3.711 123.231 119.600 -0.133 0.000 2.213 421 M HA -0.019 4.468 4.480 0.012 0.000 0.263 421 M C -0.152 176.180 176.300 0.054 0.000 1.062 421 M CA 1.826 57.088 55.300 -0.063 0.000 1.105 421 M CB -0.065 32.507 32.600 -0.048 0.000 1.385 421 M HN 0.418 nan 8.290 nan 0.000 0.417 422 F N -3.226 116.766 119.950 0.071 0.000 2.807 422 F HA 0.659 5.192 4.527 0.011 0.000 0.316 422 F C -1.555 174.317 175.800 0.119 0.000 1.162 422 F CA -1.727 56.304 58.000 0.051 0.000 0.910 422 F CB 0.368 39.355 39.000 -0.020 0.000 1.314 422 F HN -0.304 nan 8.300 nan 0.000 0.454 423 A N 1.381 124.450 122.820 0.415 0.000 2.258 423 A HA 0.873 5.200 4.320 0.012 0.000 0.316 423 A C -0.239 177.622 177.584 0.463 0.000 1.279 423 A CA -0.163 52.088 52.037 0.357 0.000 0.876 423 A CB 0.121 19.239 19.000 0.196 0.000 1.170 423 A HN 1.598 nan 8.150 nan 0.000 0.520 424 A N 2.110 125.270 122.820 0.566 0.000 2.304 424 A HA 0.717 5.044 4.320 0.012 0.000 0.271 424 A C 0.840 178.654 177.584 0.382 0.000 1.091 424 A CA 0.133 52.474 52.037 0.506 0.000 0.812 424 A CB 0.212 19.603 19.000 0.651 0.000 1.056 424 A HN 2.091 nan 8.150 nan 0.000 0.489 425 A N 1.031 124.065 122.820 0.356 0.000 2.466 425 A HA 0.423 4.750 4.320 0.012 0.000 0.238 425 A C 0.506 178.283 177.584 0.322 0.000 1.074 425 A CA 0.062 52.264 52.037 0.275 0.000 0.774 425 A CB 0.034 19.164 19.000 0.218 0.000 1.015 425 A HN 0.811 nan 8.150 nan 0.000 0.498 426 K N 0.831 121.365 120.400 0.223 0.000 2.183 426 K HA 0.455 4.782 4.320 0.012 0.000 0.274 426 K C 0.896 177.566 176.600 0.117 0.000 1.009 426 K CA 0.541 56.947 56.287 0.198 0.000 0.888 426 K CB 0.548 33.133 32.500 0.142 0.000 1.078 426 K HN 1.584 nan 8.250 nan 0.000 0.459 427 G N 3.050 111.893 108.800 0.072 0.000 2.179 427 G HA2 -0.285 3.682 3.960 0.012 0.000 0.257 427 G HA3 -0.285 3.682 3.960 0.012 0.000 0.257 427 G C -0.505 174.380 174.900 -0.025 0.000 1.010 427 G CA 0.334 45.423 45.100 -0.018 0.000 0.736 427 G HN 0.612 nan 8.290 nan 0.000 0.513 428 Q N -1.092 118.709 119.800 0.000 0.000 2.285 428 Q HA 0.492 4.839 4.340 0.012 0.000 0.269 428 Q C -0.779 175.231 176.000 0.017 0.000 1.030 428 Q CA -1.043 54.780 55.803 0.032 0.000 0.788 428 Q CB 1.694 30.490 28.738 0.096 0.000 1.266 428 Q HN 0.276 nan 8.270 nan 0.000 0.438 429 Y N 1.491 121.816 120.300 0.041 0.000 2.712 429 Y HA -0.021 4.536 4.550 0.012 0.000 0.333 429 Y C 0.605 176.536 175.900 0.053 0.000 1.225 429 Y CA 0.915 59.024 58.100 0.016 0.000 1.499 429 Y CB 0.571 39.040 38.460 0.015 0.000 1.288 429 Y HN 0.458 nan 8.280 nan 0.000 0.575 430 E N 2.046 122.381 120.200 0.225 0.000 2.299 430 E HA 0.449 4.806 4.350 0.012 0.000 0.265 430 E C -0.989 175.747 176.600 0.226 0.000 0.911 430 E CA -1.377 55.174 56.400 0.251 0.000 0.789 430 E CB 2.133 32.082 29.700 0.415 0.000 1.246 430 E HN 0.403 nan 8.360 nan 0.000 0.427 431 R N 1.847 122.488 120.500 0.234 0.000 2.246 431 R HA 0.241 4.589 4.340 0.012 0.000 0.332 431 R C -1.483 175.006 176.300 0.316 0.000 0.974 431 R CA -0.548 55.663 56.100 0.185 0.000 0.837 431 R CB 0.539 30.887 30.300 0.081 0.000 1.145 431 R HN 0.361 nan 8.270 nan 0.000 0.467 432 W N 4.280 125.521 121.300 -0.097 0.000 2.361 432 W HA 0.333 4.999 4.660 0.011 0.000 0.309 432 W C -0.583 175.854 176.519 -0.137 0.000 1.122 432 W CA -0.775 56.496 57.345 -0.124 0.000 1.208 432 W CB 1.536 30.926 29.460 -0.116 0.000 1.246 432 W HN 0.151 nan 8.180 nan 0.000 0.490 433 V N 6.397 126.331 119.914 0.032 0.000 2.328 433 V HA 0.343 4.470 4.120 0.012 0.000 0.278 433 V C -0.211 175.829 176.094 -0.089 0.000 1.021 433 V CA -0.797 61.484 62.300 -0.032 0.000 0.838 433 V CB 0.426 32.219 31.823 -0.050 0.000 0.999 433 V HN 0.237 nan 8.190 nan 0.000 0.447 434 I N 4.072 124.576 120.570 -0.110 0.000 2.355 434 I HA 0.440 4.617 4.170 0.012 0.000 0.288 434 I C 0.283 176.317 176.117 -0.138 0.000 0.999 434 I CA 0.168 61.338 61.300 -0.218 0.000 1.163 434 I CB 1.844 39.600 38.000 -0.406 0.000 1.316 434 I HN 0.543 nan 8.210 nan 0.000 0.454 435 S N 3.684 119.309 115.700 -0.126 0.000 2.454 435 S HA 0.658 5.136 4.470 0.012 0.000 0.306 435 S C 0.745 175.318 174.600 -0.045 0.000 1.100 435 S CA -0.453 57.711 58.200 -0.062 0.000 1.087 435 S CB 1.226 64.397 63.200 -0.049 0.000 1.019 435 S HN 0.826 nan 8.310 nan 0.000 0.480 436 G N 3.155 111.965 108.800 0.018 0.000 3.393 436 G HA2 0.267 4.234 3.960 0.012 0.000 0.255 436 G HA3 0.267 4.234 3.960 0.012 0.000 0.255 436 G C 0.038 174.980 174.900 0.070 0.000 1.097 436 G CA -0.148 44.997 45.100 0.075 0.000 0.780 436 G HN 0.662 nan 8.290 nan 0.000 0.540 437 V N 0.853 120.787 119.914 0.034 0.000 2.617 437 V HA 0.411 4.538 4.120 0.012 0.000 0.304 437 V C 1.626 177.737 176.094 0.028 0.000 1.040 437 V CA 1.799 64.116 62.300 0.028 0.000 1.149 437 V CB 0.672 32.502 31.823 0.012 0.000 0.914 437 V HN 0.749 nan 8.190 nan 0.000 0.487 438 G N 3.232 112.052 108.800 0.033 0.000 2.238 438 G HA2 -0.141 3.826 3.960 0.012 0.000 0.217 438 G HA3 -0.141 3.826 3.960 0.012 0.000 0.217 438 G C -0.122 174.806 174.900 0.047 0.000 0.996 438 G CA 0.106 45.225 45.100 0.032 0.000 0.632 438 G HN 0.940 nan 8.290 nan 0.000 0.503 439 D N -1.088 119.355 120.400 0.071 0.000 2.583 439 D HA 0.580 5.228 4.640 0.012 0.000 0.248 439 D C 0.362 176.715 176.300 0.089 0.000 1.209 439 D CA -0.979 53.072 54.000 0.085 0.000 0.848 439 D CB 0.789 41.656 40.800 0.111 0.000 1.431 439 D HN -0.083 nan 8.370 nan 0.000 0.436 440 M N 0.242 119.878 119.600 0.061 0.000 2.484 440 M HA 0.187 4.674 4.480 0.012 0.000 0.307 440 M C -0.220 176.079 176.300 -0.002 0.000 1.149 440 M CA -0.250 55.068 55.300 0.031 0.000 0.972 440 M CB -0.171 32.439 32.600 0.016 0.000 1.400 440 M HN 0.347 nan 8.290 nan 0.000 0.508 441 M N 0.730 120.325 119.600 -0.008 0.000 2.228 441 M HA 0.285 4.772 4.480 0.012 0.000 0.326 441 M C -0.086 176.008 176.300 -0.344 0.000 1.122 441 M CA -0.906 54.322 55.300 -0.121 0.000 1.161 441 M CB 0.240 32.815 32.600 -0.042 0.000 1.437 441 M HN 0.117 nan 8.290 nan 0.000 0.465 442 L N 3.587 124.633 121.223 -0.294 0.000 2.305 442 L HA 0.266 4.614 4.340 0.012 0.000 0.281 442 L C -0.748 175.930 176.870 -0.319 0.000 1.085 442 L CA 0.373 55.071 54.840 -0.237 0.000 0.813 442 L CB 0.178 42.179 42.059 -0.097 0.000 1.157 442 L HN 0.461 nan 8.230 nan 0.000 0.436 443 H N 4.945 124.141 119.070 0.210 0.000 2.854 443 H HA 0.327 4.889 4.556 0.010 0.000 0.275 443 H C -2.462 173.046 175.328 0.301 0.000 1.198 443 H CA -2.085 54.137 56.048 0.290 0.000 1.489 443 H CB 0.888 30.839 29.762 0.316 0.000 1.519 443 H HN 0.451 nan 8.280 nan 0.000 0.503 444 P HA 0.026 nan 4.420 nan 0.000 0.274 444 P C -0.240 177.330 177.300 0.451 0.000 1.291 444 P CA -0.026 63.292 63.100 0.362 0.000 0.815 444 P CB -0.281 31.588 31.700 0.282 0.000 0.897 445 F N 4.456 124.600 119.950 0.324 0.000 2.411 445 F HA 0.316 4.849 4.527 0.011 0.000 0.355 445 F C 0.449 176.478 175.800 0.381 0.000 1.117 445 F CA -0.325 57.864 58.000 0.314 0.000 1.139 445 F CB 0.427 39.579 39.000 0.253 0.000 1.120 445 F HN 0.320 nan 8.300 nan 0.000 0.493 446 H N 6.253 125.126 119.070 -0.328 0.000 2.466 446 H HA 0.579 5.141 4.556 0.011 0.000 0.338 446 H C -1.210 173.994 175.328 -0.207 0.000 1.091 446 H CA -0.845 55.128 56.048 -0.125 0.000 1.207 446 H CB 0.970 30.688 29.762 -0.074 0.000 1.466 446 H HN 0.592 nan 8.280 nan 0.000 0.493 447 I N 5.610 126.058 120.570 -0.203 0.000 2.389 447 I HA 0.208 4.386 4.170 0.012 0.000 0.288 447 I C 0.237 176.271 176.117 -0.139 0.000 0.999 447 I CA -0.644 60.645 61.300 -0.018 0.000 1.129 447 I CB 1.232 39.385 38.000 0.255 0.000 1.288 447 I HN 0.606 nan 8.210 nan 0.000 0.444 448 H N 3.926 122.863 119.070 -0.223 0.000 2.679 448 H HA 0.215 4.778 4.556 0.012 0.000 0.369 448 H C 1.073 176.271 175.328 -0.217 0.000 1.178 448 H CA 0.439 56.375 56.048 -0.185 0.000 1.419 448 H CB 1.074 30.788 29.762 -0.079 0.000 1.458 448 H HN 0.955 nan 8.280 nan 0.000 0.605 449 G N 1.039 109.752 108.800 -0.145 0.000 2.143 449 G HA2 -0.270 3.698 3.960 0.012 0.000 0.249 449 G HA3 -0.270 3.698 3.960 0.012 0.000 0.249 449 G C 0.253 175.137 174.900 -0.027 0.000 0.981 449 G CA 0.489 45.371 45.100 -0.363 0.000 0.665 449 G HN 0.844 nan 8.290 nan 0.000 0.528 450 T N -0.842 113.708 114.554 -0.006 0.000 2.886 450 T HA 0.560 4.917 4.350 0.012 0.000 0.330 450 T C -1.891 172.753 174.700 -0.093 0.000 1.488 450 T CA -0.431 61.635 62.100 -0.058 0.000 1.054 450 T CB 1.755 70.538 68.868 -0.142 0.000 1.348 450 T HN 0.149 nan 8.240 nan 0.000 0.489 451 Q N 2.951 122.661 119.800 -0.151 0.000 2.333 451 Q HA 0.496 4.844 4.340 0.012 0.000 0.268 451 Q C -0.881 175.194 176.000 0.125 0.000 1.007 451 Q CA -0.489 55.234 55.803 -0.134 0.000 0.810 451 Q CB 1.505 30.109 28.738 -0.222 0.000 1.264 451 Q HN 0.657 nan 8.270 nan 0.000 0.452 452 F N -0.081 120.016 119.950 0.245 0.000 2.572 452 F HA 0.749 5.283 4.527 0.012 0.000 0.342 452 F C -0.066 175.890 175.800 0.261 0.000 1.064 452 F CA -1.321 56.818 58.000 0.232 0.000 1.008 452 F CB 0.786 39.796 39.000 0.015 0.000 1.303 452 F HN 0.084 nan 8.300 nan 0.000 0.492 453 R N 1.519 122.309 120.500 0.484 0.000 2.393 453 R HA 0.490 4.837 4.340 0.012 0.000 0.310 453 R C -0.886 175.562 176.300 0.247 0.000 0.968 453 R CA -0.773 55.451 56.100 0.207 0.000 0.867 453 R CB 1.640 31.915 30.300 -0.042 0.000 1.124 453 R HN 0.778 nan 8.270 nan 0.000 0.450 454 I N 3.906 124.607 120.570 0.217 0.000 2.396 454 I HA -0.057 4.120 4.170 0.012 0.000 0.289 454 I C 1.541 177.682 176.117 0.039 0.000 1.056 454 I CA -0.106 61.279 61.300 0.143 0.000 1.365 454 I CB 0.862 38.965 38.000 0.171 0.000 1.407 454 I HN 0.417 nan 8.210 nan 0.000 0.509 455 L N 6.242 127.470 121.223 0.008 0.000 2.168 455 L HA 0.132 4.480 4.340 0.012 0.000 0.203 455 L C 0.876 177.743 176.870 -0.006 0.000 1.078 455 L CA 1.178 56.009 54.840 -0.015 0.000 0.780 455 L CB 0.114 42.157 42.059 -0.026 0.000 0.939 455 L HN 0.708 nan 8.230 nan 0.000 0.451 456 S N -1.132 114.571 115.700 0.004 0.000 2.548 456 S HA 0.527 5.004 4.470 0.012 0.000 0.276 456 S C -0.738 173.879 174.600 0.027 0.000 1.129 456 S CA -0.714 57.492 58.200 0.010 0.000 0.931 456 S CB 1.608 64.810 63.200 0.003 0.000 1.068 456 S HN 0.217 nan 8.310 nan 0.000 0.480 457 E N 1.619 121.840 120.200 0.035 0.000 2.145 457 E HA 0.385 4.742 4.350 0.012 0.000 0.262 457 E C -0.397 176.232 176.600 0.047 0.000 0.883 457 E CA -0.400 56.033 56.400 0.055 0.000 0.748 457 E CB 0.487 30.228 29.700 0.068 0.000 1.140 457 E HN 0.792 nan 8.360 nan 0.000 0.417 458 N N 3.655 122.385 118.700 0.050 0.000 2.710 458 N HA -0.273 4.474 4.740 0.012 0.000 0.249 458 N C 0.337 175.866 175.510 0.032 0.000 1.059 458 N CA 1.812 54.890 53.050 0.047 0.000 0.720 458 N CB -0.953 37.570 38.487 0.060 0.000 0.983 458 N HN 0.858 nan 8.380 nan 0.000 0.544 459 G N -2.391 106.422 108.800 0.023 0.000 2.336 459 G HA2 -0.180 3.787 3.960 0.012 0.000 0.194 459 G HA3 -0.180 3.787 3.960 0.012 0.000 0.194 459 G C -0.285 174.622 174.900 0.011 0.000 0.999 459 G CA 0.159 45.268 45.100 0.015 0.000 0.669 459 G HN 0.560 nan 8.290 nan 0.000 0.482 460 K N 0.105 120.513 120.400 0.013 0.000 2.533 460 K HA 0.558 4.885 4.320 0.012 0.000 0.272 460 K C -3.272 173.332 176.600 0.007 0.000 0.985 460 K CA -2.177 54.115 56.287 0.008 0.000 0.876 460 K CB 2.416 34.922 32.500 0.009 0.000 1.452 460 K HN -0.071 nan 8.250 nan 0.000 0.439 461 P HA 0.040 nan 4.420 nan 0.000 0.268 461 P C -2.381 174.918 177.300 -0.002 0.000 1.208 461 P CA -0.674 62.424 63.100 -0.003 0.000 0.777 461 P CB -0.304 31.391 31.700 -0.009 0.000 0.875 462 P HA 0.062 nan 4.420 nan 0.000 0.269 462 P C -0.455 176.824 177.300 -0.036 0.000 1.209 462 P CA -0.054 63.038 63.100 -0.013 0.000 0.776 462 P CB 0.363 32.059 31.700 -0.007 0.000 0.876 463 A N 2.515 125.296 122.820 -0.066 0.000 2.507 463 A HA 0.272 4.599 4.320 0.012 0.000 0.235 463 A C 1.815 179.339 177.584 -0.099 0.000 1.070 463 A CA 0.461 52.453 52.037 -0.074 0.000 0.768 463 A CB -0.542 18.397 19.000 -0.101 0.000 1.011 463 A HN 0.628 nan 8.150 nan 0.000 0.502 464 A N 1.022 123.844 122.820 0.005 0.000 1.917 464 A HA -0.207 4.120 4.320 0.012 0.000 0.219 464 A C 1.759 179.366 177.584 0.039 0.000 1.182 464 A CA 1.977 54.031 52.037 0.028 0.000 0.633 464 A CB -1.020 18.018 19.000 0.064 0.000 0.819 464 A HN 1.146 nan 8.150 nan 0.000 0.448 465 H N -1.337 117.759 119.070 0.042 0.000 2.556 465 H HA 0.162 4.724 4.556 0.012 0.000 0.268 465 H C 1.203 176.665 175.328 0.224 0.000 0.996 465 H CA 0.986 57.091 56.048 0.095 0.000 1.157 465 H CB -0.220 29.547 29.762 0.008 0.000 1.355 465 H HN 0.542 nan 8.280 nan 0.000 0.597 466 R N 0.195 120.543 120.500 -0.254 0.000 2.472 466 R HA 0.366 4.713 4.340 0.012 0.000 0.279 466 R C 1.367 177.661 176.300 -0.010 0.000 0.953 466 R CA 0.457 56.516 56.100 -0.068 0.000 1.088 466 R CB 0.751 30.958 30.300 -0.155 0.000 1.197 466 R HN 0.251 nan 8.270 nan 0.000 0.536 467 A N 0.706 123.507 122.820 -0.031 0.000 2.275 467 A HA 0.257 4.584 4.320 0.012 0.000 0.212 467 A C 1.209 178.729 177.584 -0.107 0.000 1.201 467 A CA 0.423 52.430 52.037 -0.050 0.000 0.843 467 A CB 0.140 19.108 19.000 -0.054 0.000 0.873 467 A HN 0.319 nan 8.150 nan 0.000 0.492 468 G N -1.047 107.696 108.800 -0.095 0.000 2.975 468 G HA2 0.362 4.329 3.960 0.012 0.000 0.159 468 G HA3 0.362 4.329 3.960 0.012 0.000 0.159 468 G C -0.621 174.134 174.900 -0.241 0.000 1.525 468 G CA -0.874 44.092 45.100 -0.224 0.000 1.075 468 G HN 0.429 nan 8.290 nan 0.000 0.574 469 W N 1.107 122.405 121.300 -0.004 0.000 2.335 469 W HA 0.560 5.227 4.660 0.011 0.000 0.306 469 W C 0.128 176.566 176.519 -0.134 0.000 1.216 469 W CA -0.525 56.788 57.345 -0.054 0.000 1.237 469 W CB 1.079 30.511 29.460 -0.047 0.000 1.243 469 W HN -0.079 nan 8.180 nan 0.000 0.493 470 K N 2.166 122.566 120.400 -0.001 0.000 2.469 470 K HA 0.169 4.496 4.320 0.012 0.000 0.254 470 K C -0.176 175.931 176.600 -0.822 0.000 0.939 470 K CA -0.640 55.484 56.287 -0.272 0.000 0.812 470 K CB 1.965 34.388 32.500 -0.128 0.000 1.301 470 K HN 0.545 nan 8.250 nan 0.000 0.433 471 D N -1.437 118.654 120.400 -0.515 0.000 2.469 471 D HA 0.085 4.733 4.640 0.012 0.000 0.213 471 D C -0.407 175.944 176.300 0.084 0.000 1.135 471 D CA -0.016 53.724 54.000 -0.434 0.000 0.834 471 D CB 0.638 41.477 40.800 0.064 0.000 1.009 471 D HN 0.230 nan 8.370 nan 0.000 0.507 472 T N -0.092 114.549 114.554 0.144 0.000 2.912 472 T HA 0.567 4.924 4.350 0.012 0.000 0.299 472 T C -1.475 173.546 174.700 0.535 0.000 1.052 472 T CA -0.783 61.586 62.100 0.449 0.000 0.996 472 T CB 2.571 71.606 68.868 0.278 0.000 1.070 472 T HN -0.055 nan 8.240 nan 0.000 0.465 473 V N 2.554 122.805 119.914 0.562 0.000 2.841 473 V HA 0.612 4.739 4.120 0.012 0.000 0.310 473 V C -0.698 175.598 176.094 0.337 0.000 1.090 473 V CA -1.005 61.547 62.300 0.421 0.000 0.930 473 V CB 1.934 33.972 31.823 0.359 0.000 1.014 473 V HN 0.837 nan 8.190 nan 0.000 0.425 474 K N 4.408 124.958 120.400 0.251 0.000 2.379 474 K HA 0.547 4.874 4.320 0.012 0.000 0.284 474 K C -1.322 175.394 176.600 0.194 0.000 1.044 474 K CA -0.187 56.227 56.287 0.212 0.000 0.974 474 K CB 1.012 33.605 32.500 0.155 0.000 0.962 474 K HN 0.572 nan 8.250 nan 0.000 0.474 475 V N 4.647 124.696 119.914 0.226 0.000 2.483 475 V HA 0.271 4.398 4.120 0.012 0.000 0.297 475 V C -0.817 175.403 176.094 0.210 0.000 1.027 475 V CA -0.617 61.803 62.300 0.200 0.000 0.855 475 V CB 1.487 33.433 31.823 0.206 0.000 0.995 475 V HN 0.907 nan 8.190 nan 0.000 0.424 476 E N 3.405 123.689 120.200 0.139 0.000 2.759 476 E HA 0.465 4.822 4.350 0.012 0.000 0.318 476 E C 0.685 177.331 176.600 0.076 0.000 1.093 476 E CA 0.436 56.893 56.400 0.094 0.000 0.762 476 E CB 0.865 30.593 29.700 0.047 0.000 1.543 476 E HN 1.037 nan 8.360 nan 0.000 0.381 477 G N 3.007 111.865 108.800 0.097 0.000 2.168 477 G HA2 -0.300 3.667 3.960 0.012 0.000 0.263 477 G HA3 -0.300 3.667 3.960 0.012 0.000 0.263 477 G C 0.212 175.143 174.900 0.051 0.000 0.977 477 G CA 0.702 45.843 45.100 0.067 0.000 0.659 477 G HN 0.528 nan 8.290 nan 0.000 0.533 478 N N -1.756 116.978 118.700 0.056 0.000 3.550 478 N HA 0.673 5.421 4.740 0.012 0.000 0.345 478 N C -0.904 174.626 175.510 0.033 0.000 1.647 478 N CA 0.255 53.327 53.050 0.037 0.000 0.737 478 N CB 1.627 40.134 38.487 0.033 0.000 2.178 478 N HN 0.244 nan 8.380 nan 0.000 0.638 479 V N 0.501 120.427 119.914 0.020 0.000 2.735 479 V HA 0.619 4.746 4.120 0.012 0.000 0.310 479 V C -0.466 175.634 176.094 0.010 0.000 1.061 479 V CA -0.569 61.734 62.300 0.005 0.000 0.913 479 V CB 1.581 33.400 31.823 -0.007 0.000 1.005 479 V HN 0.620 nan 8.190 nan 0.000 0.428 480 S N 2.424 118.125 115.700 0.001 0.000 2.599 480 S HA 0.698 5.175 4.470 0.012 0.000 0.294 480 S C -0.990 173.603 174.600 -0.012 0.000 1.094 480 S CA -0.849 57.357 58.200 0.009 0.000 0.931 480 S CB 2.061 65.284 63.200 0.038 0.000 1.093 480 S HN 0.784 nan 8.310 nan 0.000 0.488 481 E N 1.129 121.323 120.200 -0.011 0.000 2.256 481 E HA 0.560 4.917 4.350 0.012 0.000 0.268 481 E C -1.145 175.424 176.600 -0.052 0.000 0.877 481 E CA -0.803 55.584 56.400 -0.021 0.000 0.757 481 E CB 2.022 31.715 29.700 -0.012 0.000 1.183 481 E HN 0.452 nan 8.360 nan 0.000 0.418 482 V N 0.435 120.284 119.914 -0.108 0.000 2.864 482 V HA 0.628 4.756 4.120 0.012 0.000 0.314 482 V C -0.802 175.215 176.094 -0.128 0.000 1.073 482 V CA -1.010 61.162 62.300 -0.214 0.000 0.956 482 V CB 1.415 32.795 31.823 -0.738 0.000 1.023 482 V HN 0.558 nan 8.190 nan 0.000 0.435 483 L N 4.095 125.290 121.223 -0.047 0.000 2.276 483 L HA 0.756 5.104 4.340 0.012 0.000 0.286 483 L C -0.456 176.523 176.870 0.181 0.000 1.024 483 L CA -0.612 54.252 54.840 0.040 0.000 0.826 483 L CB 1.522 43.553 42.059 -0.047 0.000 1.211 483 L HN 0.647 nan 8.230 nan 0.000 0.422 484 V N 4.447 124.393 119.914 0.054 0.000 2.656 484 V HA 0.583 4.711 4.120 0.012 0.000 0.307 484 V C -0.983 174.842 176.094 -0.447 0.000 1.051 484 V CA -0.450 61.705 62.300 -0.242 0.000 0.893 484 V CB 2.356 33.738 31.823 -0.735 0.000 0.999 484 V HN 0.804 nan 8.190 nan 0.000 0.426 485 K N 5.064 125.060 120.400 -0.674 0.000 2.427 485 K HA 0.627 4.954 4.320 0.012 0.000 0.252 485 K C -1.992 174.163 176.600 -0.743 0.000 0.931 485 K CA -0.559 55.284 56.287 -0.740 0.000 0.793 485 K CB 1.759 33.684 32.500 -0.958 0.000 1.211 485 K HN 0.547 nan 8.250 nan 0.000 0.426 486 F N 3.068 122.979 119.950 -0.066 0.000 2.375 486 F HA 0.337 4.871 4.527 0.011 0.000 0.361 486 F C 0.700 176.488 175.800 -0.020 0.000 1.117 486 F CA -0.648 57.364 58.000 0.022 0.000 1.037 486 F CB 1.375 40.487 39.000 0.187 0.000 1.192 486 F HN 0.619 nan 8.300 nan 0.000 0.452 487 N N 1.105 119.826 118.700 0.035 0.000 2.398 487 N HA 0.030 4.777 4.740 0.012 0.000 0.188 487 N C -0.296 174.914 175.510 -0.500 0.000 1.122 487 N CA 0.209 53.107 53.050 -0.254 0.000 0.866 487 N CB 0.209 38.458 38.487 -0.397 0.000 0.970 487 N HN 0.480 nan 8.380 nan 0.000 0.462 488 H N -0.382 118.805 119.070 0.195 0.000 2.946 488 H HA 0.150 4.713 4.556 0.012 0.000 0.365 488 H C -0.947 174.526 175.328 0.243 0.000 1.197 488 H CA -0.818 55.342 56.048 0.187 0.000 1.131 488 H CB 1.430 31.299 29.762 0.178 0.000 1.849 488 H HN 0.132 nan 8.280 nan 0.000 0.555 489 D N 0.232 120.774 120.400 0.237 0.000 2.277 489 D HA 0.535 5.182 4.640 0.012 0.000 0.250 489 D C -0.596 175.632 176.300 -0.119 0.000 1.032 489 D CA -0.890 53.163 54.000 0.087 0.000 0.947 489 D CB 2.260 43.085 40.800 0.041 0.000 1.159 489 D HN 0.547 nan 8.370 nan 0.000 0.460 490 A N 1.946 124.593 122.820 -0.288 0.000 2.442 490 A HA 0.528 4.855 4.320 0.012 0.000 0.284 490 A C -2.838 174.572 177.584 -0.291 0.000 1.058 490 A CA -1.190 50.540 52.037 -0.513 0.000 0.738 490 A CB 1.916 20.138 19.000 -1.297 0.000 1.242 490 A HN 0.471 nan 8.150 nan 0.000 0.421 491 P HA 0.226 nan 4.420 nan 0.000 0.279 491 P C 0.443 177.654 177.300 -0.148 0.000 1.276 491 P CA -0.467 62.562 63.100 -0.118 0.000 0.801 491 P CB 0.955 32.618 31.700 -0.062 0.000 1.127 492 K N 0.238 120.564 120.400 -0.123 0.000 2.152 492 K HA -0.182 4.145 4.320 0.012 0.000 0.206 492 K C 1.176 177.665 176.600 -0.186 0.000 1.048 492 K CA 1.746 57.950 56.287 -0.138 0.000 0.933 492 K CB -0.554 31.882 32.500 -0.107 0.000 0.721 492 K HN 0.218 nan 8.250 nan 0.000 0.447 493 E N 0.315 120.380 120.200 -0.226 0.000 2.358 493 E HA -0.021 4.336 4.350 0.012 0.000 0.195 493 E C 0.063 176.235 176.600 -0.714 0.000 1.010 493 E CA 0.731 56.886 56.400 -0.409 0.000 0.856 493 E CB 0.197 29.656 29.700 -0.401 0.000 0.795 493 E HN 0.404 nan 8.360 nan 0.000 0.504 494 H N -0.899 118.087 119.070 -0.141 0.000 2.597 494 H HA 0.467 5.030 4.556 0.012 0.000 0.225 494 H C -0.720 174.449 175.328 -0.265 0.000 1.422 494 H CA -0.564 55.387 56.048 -0.162 0.000 1.335 494 H CB 0.040 29.717 29.762 -0.142 0.000 1.783 494 H HN 0.039 nan 8.280 nan 0.000 0.513 495 A N 0.966 123.664 122.820 -0.202 0.000 2.386 495 A HA 0.327 4.654 4.320 0.012 0.000 0.248 495 A C -0.476 176.872 177.584 -0.394 0.000 1.082 495 A CA -0.215 51.623 52.037 -0.332 0.000 0.789 495 A CB 0.356 19.212 19.000 -0.240 0.000 1.025 495 A HN 0.310 nan 8.150 nan 0.000 0.490 496 Y N 0.740 120.687 120.300 -0.587 0.000 2.397 496 Y HA 0.280 4.837 4.550 0.012 0.000 0.335 496 Y C 0.825 176.275 175.900 -0.750 0.000 1.213 496 Y CA -0.190 57.457 58.100 -0.755 0.000 1.391 496 Y CB 0.452 38.098 38.460 -1.357 0.000 1.293 496 Y HN 0.432 nan 8.280 nan 0.000 0.557 497 M N 2.007 121.281 119.600 -0.542 0.000 2.472 497 M HA 0.644 5.131 4.480 0.012 0.000 0.331 497 M C -0.503 175.717 176.300 -0.133 0.000 1.170 497 M CA -0.992 54.003 55.300 -0.508 0.000 1.009 497 M CB 1.552 33.567 32.600 -0.975 0.000 1.672 497 M HN 0.669 nan 8.290 nan 0.000 0.453 498 A N 2.439 125.367 122.820 0.181 0.000 2.359 498 A HA 0.810 5.138 4.320 0.012 0.000 0.303 498 A C -1.206 176.380 177.584 0.004 0.000 1.066 498 A CA -0.502 51.622 52.037 0.146 0.000 0.730 498 A CB 0.744 20.090 19.000 0.578 0.000 1.211 498 A HN 1.058 nan 8.150 nan 0.000 0.439 499 H N -1.347 117.393 119.070 -0.549 0.000 3.037 499 H HA 0.541 5.104 4.556 0.011 0.000 0.336 499 H C -0.678 174.503 175.328 -0.245 0.000 1.323 499 H CA -0.727 55.173 56.048 -0.248 0.000 1.159 499 H CB 0.363 30.097 29.762 -0.047 0.000 1.882 499 H HN 0.784 nan 8.280 nan 0.000 0.535 500 C N 2.303 121.771 119.300 0.280 0.000 2.642 500 C HA 0.033 4.500 4.460 0.012 0.000 0.420 500 C C 1.249 176.503 174.990 0.440 0.000 1.349 500 C CA 0.185 59.452 59.018 0.416 0.000 1.821 500 C CB -0.870 27.200 27.740 0.549 0.000 2.637 500 C HN 1.009 nan 8.230 nan 0.000 0.605 501 H N 3.946 123.206 119.070 0.316 0.000 2.520 501 H HA 0.208 4.770 4.556 0.011 0.000 0.284 501 H C 0.356 175.819 175.328 0.225 0.000 1.037 501 H CA 0.050 56.292 56.048 0.323 0.000 1.168 501 H CB 0.149 30.094 29.762 0.306 0.000 1.497 501 H HN 0.679 nan 8.280 nan 0.000 0.547 502 L N 2.067 123.446 121.223 0.261 0.000 2.407 502 L HA 0.045 4.392 4.340 0.012 0.000 0.282 502 L C 0.891 177.792 176.870 0.051 0.000 1.110 502 L CA -0.235 54.651 54.840 0.077 0.000 0.863 502 L CB 0.274 42.253 42.059 -0.133 0.000 1.207 502 L HN 0.224 nan 8.230 nan 0.000 0.454 503 L N 2.940 124.188 121.223 0.042 0.000 2.083 503 L HA -0.164 4.184 4.340 0.012 0.000 0.209 503 L C 1.834 178.735 176.870 0.052 0.000 1.083 503 L CA 0.879 55.718 54.840 -0.002 0.000 0.752 503 L CB -0.242 41.793 42.059 -0.039 0.000 0.899 503 L HN 0.656 nan 8.230 nan 0.000 0.433 504 E N -0.785 119.466 120.200 0.087 0.000 2.204 504 E HA -0.158 4.200 4.350 0.012 0.000 0.194 504 E C 1.956 178.693 176.600 0.227 0.000 0.989 504 E CA 0.889 57.370 56.400 0.136 0.000 0.824 504 E CB -0.223 29.554 29.700 0.128 0.000 0.756 504 E HN 0.557 nan 8.360 nan 0.000 0.477 505 H N -0.343 118.812 119.070 0.142 0.000 2.333 505 H HA -0.036 4.527 4.556 0.011 0.000 0.302 505 H C 2.092 177.505 175.328 0.143 0.000 1.075 505 H CA 1.016 57.164 56.048 0.167 0.000 1.348 505 H CB 0.227 30.137 29.762 0.246 0.000 1.393 505 H HN 0.190 nan 8.280 nan 0.000 0.509 506 E N 1.034 121.386 120.200 0.253 0.000 2.058 506 E HA -0.213 4.144 4.350 0.012 0.000 0.194 506 E C 1.347 177.976 176.600 0.047 0.000 0.997 506 E CA 1.463 57.937 56.400 0.122 0.000 0.801 506 E CB 0.063 29.774 29.700 0.018 0.000 0.746 506 E HN 0.391 nan 8.360 nan 0.000 0.450 507 D N -0.155 120.266 120.400 0.035 0.000 2.218 507 D HA -0.112 4.535 4.640 0.012 0.000 0.204 507 D C 1.553 177.870 176.300 0.028 0.000 0.976 507 D CA 1.701 55.703 54.000 0.002 0.000 0.853 507 D CB -0.092 40.725 40.800 0.028 0.000 0.939 507 D HN 0.345 nan 8.370 nan 0.000 0.481 508 T N -4.060 110.548 114.554 0.090 0.000 3.176 508 T HA 0.505 4.862 4.350 0.012 0.000 0.263 508 T C 1.263 176.036 174.700 0.122 0.000 1.021 508 T CA 0.258 62.403 62.100 0.075 0.000 0.905 508 T CB 0.884 69.827 68.868 0.124 0.000 1.057 508 T HN 0.125 nan 8.240 nan 0.000 0.558 509 G N 1.551 110.453 108.800 0.171 0.000 2.367 509 G HA2 -0.160 3.807 3.960 0.012 0.000 0.181 509 G HA3 -0.160 3.807 3.960 0.012 0.000 0.181 509 G C 0.138 175.186 174.900 0.246 0.000 1.000 509 G CA -0.171 45.081 45.100 0.253 0.000 0.693 509 G HN 0.522 nan 8.290 nan 0.000 0.480 510 M N 1.490 121.215 119.600 0.207 0.000 3.596 510 M HA 0.740 5.227 4.480 0.012 0.000 0.219 510 M C -0.031 176.423 176.300 0.258 0.000 1.471 510 M CA 0.296 55.730 55.300 0.223 0.000 1.644 510 M CB -0.355 32.377 32.600 0.219 0.000 1.083 510 M HN 0.396 nan 8.290 nan 0.000 0.579 511 M N 3.673 123.419 119.600 0.242 0.000 2.490 511 M HA 0.503 4.990 4.480 0.012 0.000 0.286 511 M C -2.279 174.183 176.300 0.270 0.000 1.185 511 M CA -0.867 54.524 55.300 0.153 0.000 0.912 511 M CB 1.849 34.314 32.600 -0.225 0.000 1.744 511 M HN 0.392 nan 8.290 nan 0.000 0.494 512 L N 1.428 122.805 121.223 0.256 0.000 2.393 512 L HA 1.104 5.452 4.340 0.012 0.000 0.260 512 L C -0.543 176.483 176.870 0.261 0.000 1.002 512 L CA -0.352 54.688 54.840 0.334 0.000 0.818 512 L CB 1.744 43.947 42.059 0.240 0.000 1.369 512 L HN 0.638 nan 8.230 nan 0.000 0.412 513 G N 0.886 109.855 108.800 0.282 0.000 2.389 513 G HA2 0.696 4.663 3.960 0.012 0.000 0.317 513 G HA3 0.696 4.663 3.960 0.012 0.000 0.317 513 G C -1.222 173.673 174.900 -0.010 0.000 1.137 513 G CA -0.482 44.687 45.100 0.115 0.000 0.870 513 G HN 0.907 nan 8.290 nan 0.000 0.496 514 F N -0.264 119.559 119.950 -0.212 0.000 2.613 514 F HA 0.812 5.346 4.527 0.012 0.000 0.310 514 F C -0.020 175.689 175.800 -0.151 0.000 1.085 514 F CA -1.242 56.548 58.000 -0.350 0.000 0.945 514 F CB 1.433 40.053 39.000 -0.633 0.000 1.298 514 F HN 0.657 nan 8.300 nan 0.000 0.455 515 T N -0.091 114.451 114.554 -0.019 0.000 2.952 515 T HA 0.891 5.248 4.350 0.012 0.000 0.286 515 T C -0.793 173.959 174.700 0.088 0.000 1.024 515 T CA -0.611 61.439 62.100 -0.083 0.000 1.029 515 T CB 1.786 70.621 68.868 -0.054 0.000 1.094 515 T HN 0.764 nan 8.240 nan 0.000 0.515 516 V N 0.000 119.921 119.914 0.012 0.000 2.409 516 V HA 0.000 4.127 4.120 0.012 0.000 0.244 516 V CA 0.000 62.373 62.300 0.122 0.000 1.235 516 V CB 0.000 31.950 31.823 0.212 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556