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 1pf3_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 LLHPFHIHGT 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 0.000 176.250 176.300 -0.083 0.000 0.893 31 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 31 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 32 P HA 0.015 nan 4.420 nan 0.000 0.272 32 P C -0.192 177.098 177.300 -0.017 0.000 1.223 32 P CA -0.164 62.921 63.100 -0.024 0.000 0.784 32 P CB 0.548 32.247 31.700 -0.002 0.000 0.923 33 T N -0.223 114.327 114.554 -0.007 0.000 2.898 33 T HA 0.173 4.529 4.350 0.011 0.000 0.301 33 T C 0.452 175.173 174.700 0.034 0.000 1.049 33 T CA -0.882 61.224 62.100 0.010 0.000 1.095 33 T CB 0.249 69.123 68.868 0.010 0.000 0.976 33 T HN 0.319 nan 8.240 nan 0.000 0.539 34 L N 3.860 125.119 121.223 0.061 0.000 2.534 34 L HA 0.327 4.674 4.340 0.011 0.000 0.271 34 L C -2.327 174.561 176.870 0.030 0.000 1.178 34 L CA -1.456 53.411 54.840 0.045 0.000 0.907 34 L CB -0.348 41.728 42.059 0.030 0.000 1.164 34 L HN 0.510 nan 8.230 nan 0.000 0.482 35 P HA 0.130 nan 4.420 nan 0.000 0.268 35 P C -0.991 176.314 177.300 0.009 0.000 1.204 35 P CA 0.137 63.257 63.100 0.033 0.000 0.768 35 P CB 0.399 32.129 31.700 0.051 0.000 0.842 36 I N 5.042 125.626 120.570 0.022 0.000 2.382 36 I HA 0.286 4.462 4.170 0.011 0.000 0.285 36 I C -2.064 174.133 176.117 0.133 0.000 1.007 36 I CA -3.031 58.266 61.300 -0.005 0.000 1.142 36 I CB 0.694 38.670 38.000 -0.040 0.000 1.289 36 I HN 0.157 nan 8.210 nan 0.000 0.453 37 P HA 0.094 nan 4.420 nan 0.000 0.267 37 P C -0.547 177.001 177.300 0.413 0.000 1.200 37 P CA -0.135 63.138 63.100 0.288 0.000 0.772 37 P CB 0.572 32.460 31.700 0.313 0.000 0.855 38 D N 1.279 121.845 120.400 0.277 0.000 2.424 38 D HA 0.076 4.722 4.640 0.011 0.000 0.244 38 D C -0.107 176.270 176.300 0.128 0.000 1.134 38 D CA 0.073 54.204 54.000 0.218 0.000 0.881 38 D CB 0.240 41.126 40.800 0.144 0.000 1.191 38 D HN 0.122 nan 8.370 nan 0.000 0.445 39 L N 3.825 125.020 121.223 -0.046 0.000 2.295 39 L HA 0.249 4.596 4.340 0.011 0.000 0.288 39 L C -0.728 176.055 176.870 -0.144 0.000 1.079 39 L CA 0.036 54.687 54.840 -0.315 0.000 0.830 39 L CB 0.129 41.758 42.059 -0.716 0.000 1.200 39 L HN 0.272 nan 8.230 nan 0.000 0.438 40 L N 5.150 126.323 121.223 -0.084 0.000 2.287 40 L HA 0.528 4.875 4.340 0.011 0.000 0.287 40 L C 0.171 177.008 176.870 -0.056 0.000 1.022 40 L CA -0.271 54.551 54.840 -0.030 0.000 0.814 40 L CB 1.515 43.593 42.059 0.030 0.000 1.217 40 L HN 0.751 nan 8.230 nan 0.000 0.420 41 T N -0.774 113.747 114.554 -0.055 0.000 2.905 41 T HA 0.512 4.869 4.350 0.011 0.000 0.283 41 T C 0.219 174.891 174.700 -0.046 0.000 1.031 41 T CA -0.598 61.465 62.100 -0.063 0.000 1.002 41 T CB 1.547 70.375 68.868 -0.067 0.000 1.200 41 T HN 0.547 nan 8.240 nan 0.000 0.560 42 T N 0.210 114.732 114.554 -0.052 0.000 2.860 42 T HA 0.422 4.779 4.350 0.011 0.000 0.299 42 T C -0.021 174.662 174.700 -0.029 0.000 1.045 42 T CA -0.649 61.425 62.100 -0.043 0.000 1.071 42 T CB 0.186 69.022 68.868 -0.054 0.000 0.985 42 T HN 0.863 nan 8.240 nan 0.000 0.537 43 D N 0.631 121.018 120.400 -0.021 0.000 2.511 43 D HA 0.459 5.106 4.640 0.011 0.000 0.276 43 D C 1.513 177.804 176.300 -0.016 0.000 1.220 43 D CA -0.495 53.498 54.000 -0.013 0.000 1.077 43 D CB 0.038 40.836 40.800 -0.004 0.000 1.126 43 D HN 0.567 nan 8.370 nan 0.000 0.583 44 A N -0.705 122.108 122.820 -0.011 0.000 2.070 44 A HA -0.142 4.185 4.320 0.011 0.000 0.220 44 A C 1.973 179.549 177.584 -0.014 0.000 1.159 44 A CA 1.027 53.057 52.037 -0.012 0.000 0.656 44 A CB -0.625 18.370 19.000 -0.008 0.000 0.800 44 A HN 0.507 nan 8.150 nan 0.000 0.453 45 R N -1.381 119.112 120.500 -0.012 0.000 2.310 45 R HA 0.072 4.418 4.340 0.011 0.000 0.202 45 R C 0.397 176.684 176.300 -0.021 0.000 0.933 45 R CA 0.384 56.477 56.100 -0.013 0.000 1.054 45 R CB -0.141 30.156 30.300 -0.006 0.000 0.985 45 R HN 0.515 nan 8.270 nan 0.000 0.489 46 N N 0.928 119.613 118.700 -0.026 0.000 2.776 46 N HA -0.182 4.565 4.740 0.011 0.000 0.249 46 N C -1.255 174.229 175.510 -0.043 0.000 1.111 46 N CA 0.717 53.744 53.050 -0.039 0.000 0.711 46 N CB -0.487 37.974 38.487 -0.044 0.000 1.065 46 N HN 0.236 nan 8.380 nan 0.000 0.556 47 R N -0.067 120.415 120.500 -0.029 0.000 2.711 47 R HA 0.678 5.024 4.340 0.011 0.000 0.284 47 R C -0.206 176.085 176.300 -0.015 0.000 0.968 47 R CA -0.772 55.315 56.100 -0.023 0.000 0.924 47 R CB 1.449 31.748 30.300 -0.001 0.000 1.162 47 R HN 0.146 nan 8.270 nan 0.000 0.465 48 I N 1.740 122.301 120.570 -0.015 0.000 2.465 48 I HA 0.237 4.413 4.170 0.011 0.000 0.291 48 I C -0.270 175.874 176.117 0.044 0.000 1.014 48 I CA -0.674 60.628 61.300 0.003 0.000 1.093 48 I CB 2.127 40.111 38.000 -0.027 0.000 1.267 48 I HN 0.310 nan 8.210 nan 0.000 0.431 49 Q N 6.494 126.342 119.800 0.080 0.000 2.307 49 Q HA 0.604 4.951 4.340 0.011 0.000 0.262 49 Q C -1.307 174.782 176.000 0.148 0.000 0.961 49 Q CA -0.665 55.229 55.803 0.152 0.000 0.882 49 Q CB 2.694 31.529 28.738 0.161 0.000 1.264 49 Q HN 0.511 nan 8.270 nan 0.000 0.446 50 L N 2.217 123.548 121.223 0.181 0.000 2.349 50 L HA 0.462 4.809 4.340 0.011 0.000 0.278 50 L C -0.380 176.654 176.870 0.273 0.000 0.996 50 L CA -0.532 54.422 54.840 0.190 0.000 0.825 50 L CB 2.067 44.175 42.059 0.081 0.000 1.243 50 L HN 0.487 nan 8.230 nan 0.000 0.412 51 T N 4.311 119.018 114.554 0.256 0.000 2.771 51 T HA 0.557 4.914 4.350 0.011 0.000 0.281 51 T C 0.029 174.857 174.700 0.214 0.000 0.982 51 T CA -0.271 61.963 62.100 0.223 0.000 0.978 51 T CB 1.033 69.970 68.868 0.114 0.000 0.930 51 T HN 0.270 nan 8.240 nan 0.000 0.447 52 I N 2.959 123.626 120.570 0.161 0.000 2.304 52 I HA 0.656 4.833 4.170 0.011 0.000 0.291 52 I C 0.802 176.863 176.117 -0.093 0.000 1.018 52 I CA -0.374 60.943 61.300 0.029 0.000 1.260 52 I CB 1.090 39.103 38.000 0.022 0.000 1.390 52 I HN 0.716 nan 8.210 nan 0.000 0.475 53 G N 3.971 112.687 108.800 -0.141 0.000 2.677 53 G HA2 0.701 4.668 3.960 0.011 0.000 0.291 53 G HA3 0.701 4.668 3.960 0.011 0.000 0.291 53 G C -1.685 173.125 174.900 -0.150 0.000 1.435 53 G CA -0.678 44.327 45.100 -0.158 0.000 0.826 53 G HN 0.722 nan 8.290 nan 0.000 0.491 54 A N -0.590 122.143 122.820 -0.144 0.000 2.309 54 A HA 0.952 5.279 4.320 0.011 0.000 0.298 54 A C 0.721 178.360 177.584 0.093 0.000 1.165 54 A CA 0.481 52.546 52.037 0.047 0.000 0.821 54 A CB 1.169 20.202 19.000 0.054 0.000 1.102 54 A HN 1.951 nan 8.150 nan 0.000 0.500 55 G N 0.342 109.236 108.800 0.156 0.000 3.039 55 G HA2 0.597 4.564 3.960 0.011 0.000 0.202 55 G HA3 0.597 4.564 3.960 0.011 0.000 0.202 55 G C -1.425 173.548 174.900 0.121 0.000 1.151 55 G CA -0.331 44.834 45.100 0.108 0.000 0.836 55 G HN 0.676 nan 8.290 nan 0.000 0.598 56 Q N -0.670 119.180 119.800 0.083 0.000 2.416 56 Q HA 0.715 5.061 4.340 0.011 0.000 0.281 56 Q C -1.364 174.645 176.000 0.015 0.000 1.067 56 Q CA -0.614 55.229 55.803 0.067 0.000 0.809 56 Q CB 2.245 31.010 28.738 0.045 0.000 1.418 56 Q HN 0.463 nan 8.270 nan 0.000 0.411 57 S N -0.110 115.571 115.700 -0.032 0.000 2.661 57 S HA 0.717 5.193 4.470 0.011 0.000 0.285 57 S C -0.983 173.386 174.600 -0.385 0.000 1.138 57 S CA -0.543 57.515 58.200 -0.236 0.000 0.855 57 S CB 2.065 65.065 63.200 -0.334 0.000 1.136 57 S HN 0.483 nan 8.310 nan 0.000 0.484 58 T N 2.207 116.417 114.554 -0.574 0.000 2.812 58 T HA 0.647 5.003 4.350 0.011 0.000 0.282 58 T C -1.484 172.800 174.700 -0.694 0.000 0.990 58 T CA -0.216 61.610 62.100 -0.457 0.000 0.960 58 T CB 0.117 68.846 68.868 -0.232 0.000 0.948 58 T HN 0.344 nan 8.240 nan 0.000 0.438 59 F N 1.068 120.944 119.950 -0.123 0.000 2.507 59 F HA 0.555 5.089 4.527 0.011 0.000 0.328 59 F C 1.157 176.830 175.800 -0.212 0.000 1.136 59 F CA -0.984 56.901 58.000 -0.191 0.000 0.930 59 F CB 1.573 40.318 39.000 -0.425 0.000 1.166 59 F HN 0.806 nan 8.300 nan 0.000 0.436 60 G N 1.721 110.543 108.800 0.037 0.000 2.356 60 G HA2 0.084 4.050 3.960 0.011 0.000 0.296 60 G HA3 0.084 4.050 3.960 0.011 0.000 0.296 60 G C 1.133 176.018 174.900 -0.026 0.000 1.022 60 G CA 0.706 45.806 45.100 0.000 0.000 0.961 60 G HN 1.928 nan 8.290 nan 0.000 0.510 61 G N -1.605 107.173 108.800 -0.036 0.000 2.179 61 G HA2 -0.235 3.732 3.960 0.011 0.000 0.260 61 G HA3 -0.235 3.732 3.960 0.011 0.000 0.260 61 G C 0.276 175.151 174.900 -0.041 0.000 0.977 61 G CA 1.256 46.333 45.100 -0.038 0.000 0.641 61 G HN 1.276 nan 8.290 nan 0.000 0.533 62 K N 1.362 121.731 120.400 -0.051 0.000 2.323 62 K HA 0.601 4.928 4.320 0.011 0.000 0.259 62 K C 0.373 176.955 176.600 -0.029 0.000 0.947 62 K CA -0.222 56.044 56.287 -0.036 0.000 0.819 62 K CB 1.051 33.525 32.500 -0.042 0.000 1.109 62 K HN 0.075 nan 8.250 nan 0.000 0.429 63 T N 1.785 116.333 114.554 -0.009 0.000 2.926 63 T HA 0.460 4.816 4.350 0.011 0.000 0.307 63 T C -0.439 174.311 174.700 0.083 0.000 1.059 63 T CA -0.279 61.826 62.100 0.008 0.000 1.122 63 T CB 1.041 69.918 68.868 0.013 0.000 0.972 63 T HN 0.615 nan 8.240 nan 0.000 0.545 64 A N 2.046 124.946 122.820 0.134 0.000 2.486 64 A HA 0.632 4.959 4.320 0.011 0.000 0.300 64 A C 0.100 177.800 177.584 0.193 0.000 1.048 64 A CA -0.928 51.249 52.037 0.233 0.000 0.696 64 A CB 1.138 20.422 19.000 0.473 0.000 1.278 64 A HN 0.677 nan 8.150 nan 0.000 0.405 65 T N 2.834 117.487 114.554 0.165 0.000 2.867 65 T HA 0.464 4.821 4.350 0.011 0.000 0.297 65 T C 0.589 175.379 174.700 0.151 0.000 0.989 65 T CA 1.077 63.269 62.100 0.153 0.000 1.159 65 T CB -0.175 68.776 68.868 0.138 0.000 0.928 65 T HN 1.052 nan 8.240 nan 0.000 0.538 66 T N 0.174 114.840 114.554 0.186 0.000 2.883 66 T HA 0.680 5.037 4.350 0.011 0.000 0.296 66 T C -1.506 173.397 174.700 0.337 0.000 1.117 66 T CA -1.086 61.114 62.100 0.168 0.000 1.006 66 T CB 1.332 70.336 68.868 0.225 0.000 1.191 66 T HN 0.469 nan 8.240 nan 0.000 0.508 67 W N 0.124 121.429 121.300 0.008 0.000 2.627 67 W HA 0.805 5.472 4.660 0.011 0.000 0.339 67 W C 0.372 176.839 176.519 -0.086 0.000 1.058 67 W CA -0.949 56.364 57.345 -0.055 0.000 1.223 67 W CB 1.864 31.261 29.460 -0.104 0.000 1.389 67 W HN 1.249 nan 8.180 nan 0.000 0.541 68 G N 0.709 109.564 108.800 0.092 0.000 2.684 68 G HA2 0.598 4.564 3.960 0.011 0.000 0.290 68 G HA3 0.598 4.564 3.960 0.011 0.000 0.290 68 G C -2.537 172.297 174.900 -0.110 0.000 1.425 68 G CA -0.797 44.294 45.100 -0.016 0.000 0.822 68 G HN 0.140 nan 8.290 nan 0.000 0.482 69 Y N 0.834 121.230 120.300 0.159 0.000 2.341 69 Y HA 0.308 4.864 4.550 0.011 0.000 0.340 69 Y C 0.767 176.763 175.900 0.161 0.000 0.997 69 Y CA -0.874 57.335 58.100 0.181 0.000 1.149 69 Y CB 1.331 39.962 38.460 0.286 0.000 1.171 69 Y HN 0.515 nan 8.280 nan 0.000 0.494 70 N N 1.437 120.299 118.700 0.270 0.000 2.727 70 N HA -0.160 4.586 4.740 0.011 0.000 0.249 70 N C -0.041 175.558 175.510 0.148 0.000 1.048 70 N CA 1.337 54.499 53.050 0.186 0.000 0.714 70 N CB -1.014 37.590 38.487 0.194 0.000 0.959 70 N HN 1.116 nan 8.380 nan 0.000 0.544 71 G N -1.458 107.417 108.800 0.125 0.000 2.345 71 G HA2 0.050 4.016 3.960 0.011 0.000 0.285 71 G HA3 0.050 4.016 3.960 0.011 0.000 0.285 71 G C 0.153 175.109 174.900 0.094 0.000 1.297 71 G CA -0.220 44.941 45.100 0.101 0.000 0.875 71 G HN 0.042 nan 8.290 nan 0.000 0.506 72 N N -0.941 117.812 118.700 0.089 0.000 2.409 72 N HA 0.123 4.870 4.740 0.011 0.000 0.179 72 N C 0.225 175.809 175.510 0.123 0.000 1.032 72 N CA 1.124 54.231 53.050 0.095 0.000 0.898 72 N CB 0.425 38.953 38.487 0.069 0.000 0.971 72 N HN 0.522 nan 8.380 nan 0.000 0.441 73 L N -0.122 121.175 121.223 0.123 0.000 2.591 73 L HA 0.261 4.607 4.340 0.011 0.000 0.257 73 L C -0.281 176.674 176.870 0.142 0.000 0.935 73 L CA -0.360 54.567 54.840 0.144 0.000 0.873 73 L CB 1.002 43.159 42.059 0.165 0.000 1.397 73 L HN -0.010 nan 8.230 nan 0.000 0.414 74 L N 1.822 123.129 121.223 0.140 0.000 6.963 74 L HA -0.036 4.311 4.340 0.011 0.000 0.053 74 L C 0.593 177.590 176.870 0.212 0.000 1.740 74 L CA 1.388 56.320 54.840 0.154 0.000 1.613 74 L CB -1.684 40.457 42.059 0.137 0.000 2.780 74 L HN 1.127 nan 8.230 nan 0.000 1.092 75 G N -1.916 107.010 108.800 0.211 0.000 2.356 75 G HA2 0.556 4.523 3.960 0.011 0.000 0.294 75 G HA3 0.556 4.523 3.960 0.011 0.000 0.294 75 G C -3.185 171.860 174.900 0.241 0.000 1.423 75 G CA -0.098 45.175 45.100 0.288 0.000 0.806 75 G HN 0.448 nan 8.290 nan 0.000 0.527 76 P HA 0.525 nan 4.420 nan 0.000 0.277 76 P C -0.457 177.026 177.300 0.303 0.000 1.271 76 P CA -0.154 63.110 63.100 0.274 0.000 0.795 76 P CB 1.318 33.169 31.700 0.252 0.000 1.101 77 A N 0.978 123.947 122.820 0.248 0.000 2.253 77 A HA 0.419 4.745 4.320 0.011 0.000 0.316 77 A C -0.141 177.500 177.584 0.095 0.000 1.327 77 A CA -0.639 51.521 52.037 0.205 0.000 0.917 77 A CB -0.176 18.918 19.000 0.156 0.000 1.162 77 A HN 0.296 nan 8.150 nan 0.000 0.535 78 V N 3.663 123.694 119.914 0.195 0.000 2.455 78 V HA 0.145 4.272 4.120 0.011 0.000 0.273 78 V C 0.619 176.705 176.094 -0.013 0.000 1.045 78 V CA -0.026 62.324 62.300 0.084 0.000 0.976 78 V CB 0.922 32.821 31.823 0.126 0.000 0.993 78 V HN 0.841 nan 8.190 nan 0.000 0.475 79 K N 5.965 126.311 120.400 -0.090 0.000 2.234 79 K HA 0.638 4.964 4.320 0.011 0.000 0.277 79 K C -1.141 175.391 176.600 -0.114 0.000 1.038 79 K CA -0.476 55.735 56.287 -0.126 0.000 0.888 79 K CB 0.709 33.104 32.500 -0.174 0.000 1.091 79 K HN 0.600 nan 8.250 nan 0.000 0.467 80 L N 2.789 123.947 121.223 -0.108 0.000 2.323 80 L HA 0.451 4.798 4.340 0.011 0.000 0.265 80 L C -0.756 176.055 176.870 -0.098 0.000 1.012 80 L CA -1.183 53.584 54.840 -0.122 0.000 0.820 80 L CB 2.084 44.051 42.059 -0.153 0.000 1.334 80 L HN 0.572 nan 8.230 nan 0.000 0.427 81 Q N 1.593 121.335 119.800 -0.097 0.000 2.321 81 Q HA 0.330 4.677 4.340 0.011 0.000 0.270 81 Q C -0.714 175.240 176.000 -0.077 0.000 1.032 81 Q CA -0.601 55.156 55.803 -0.076 0.000 0.784 81 Q CB 1.825 30.523 28.738 -0.067 0.000 1.264 81 Q HN 0.417 nan 8.270 nan 0.000 0.448 82 R N 2.209 122.669 120.500 -0.067 0.000 2.537 82 R HA 0.243 4.590 4.340 0.011 0.000 0.281 82 R C 0.562 176.828 176.300 -0.056 0.000 0.988 82 R CA 1.840 57.901 56.100 -0.064 0.000 1.077 82 R CB -0.155 30.112 30.300 -0.055 0.000 0.932 82 R HN 0.992 nan 8.270 nan 0.000 0.409 83 G N 2.920 111.687 108.800 -0.056 0.000 2.176 83 G HA2 -0.276 3.691 3.960 0.011 0.000 0.253 83 G HA3 -0.276 3.691 3.960 0.011 0.000 0.253 83 G C -0.316 174.552 174.900 -0.052 0.000 0.979 83 G CA 0.368 45.440 45.100 -0.046 0.000 0.641 83 G HN 0.557 nan 8.290 nan 0.000 0.530 84 K N 0.342 120.702 120.400 -0.066 0.000 2.259 84 K HA 0.748 5.075 4.320 0.011 0.000 0.252 84 K C 0.032 176.576 176.600 -0.092 0.000 0.936 84 K CA -0.101 56.144 56.287 -0.071 0.000 0.810 84 K CB 2.254 34.712 32.500 -0.071 0.000 1.143 84 K HN 0.459 nan 8.250 nan 0.000 0.427 85 A N 1.640 124.407 122.820 -0.089 0.000 2.303 85 A HA 0.636 4.962 4.320 0.011 0.000 0.317 85 A C -0.368 177.145 177.584 -0.118 0.000 1.149 85 A CA -0.621 51.351 52.037 -0.109 0.000 0.822 85 A CB 0.769 19.715 19.000 -0.090 0.000 1.131 85 A HN 0.525 nan 8.150 nan 0.000 0.493 86 V N -0.602 119.221 119.914 -0.152 0.000 2.925 86 V HA 0.838 4.964 4.120 0.011 0.000 0.311 86 V C -0.398 175.601 176.094 -0.159 0.000 1.104 86 V CA -0.428 61.781 62.300 -0.152 0.000 0.954 86 V CB 1.585 33.296 31.823 -0.186 0.000 1.022 86 V HN 0.755 nan 8.190 nan 0.000 0.427 87 T N 3.592 118.074 114.554 -0.120 0.000 2.771 87 T HA 0.661 5.018 4.350 0.011 0.000 0.281 87 T C -0.360 174.284 174.700 -0.093 0.000 0.982 87 T CA -0.319 61.717 62.100 -0.106 0.000 0.978 87 T CB 1.351 70.175 68.868 -0.074 0.000 0.930 87 T HN 0.784 nan 8.240 nan 0.000 0.447 88 V N 3.906 123.765 119.914 -0.092 0.000 2.417 88 V HA 0.360 4.486 4.120 0.011 0.000 0.291 88 V C -0.363 175.711 176.094 -0.033 0.000 1.024 88 V CA -0.988 61.286 62.300 -0.043 0.000 0.861 88 V CB 1.627 33.452 31.823 0.002 0.000 0.985 88 V HN 0.798 nan 8.190 nan 0.000 0.436 89 D N 5.191 125.578 120.400 -0.021 0.000 2.317 89 D HA 0.500 5.146 4.640 0.011 0.000 0.234 89 D C -0.363 175.872 176.300 -0.109 0.000 1.112 89 D CA 0.056 53.996 54.000 -0.100 0.000 0.840 89 D CB 2.013 42.802 40.800 -0.019 0.000 1.078 89 D HN 0.378 nan 8.370 nan 0.000 0.486 90 I N 2.884 123.323 120.570 -0.217 0.000 2.354 90 I HA 0.196 4.373 4.170 0.011 0.000 0.286 90 I C -0.741 175.251 176.117 -0.208 0.000 1.007 90 I CA -0.849 60.389 61.300 -0.103 0.000 1.167 90 I CB 0.707 38.673 38.000 -0.056 0.000 1.320 90 I HN 0.141 nan 8.210 nan 0.000 0.458 91 Y N 4.421 124.741 120.300 0.034 0.000 2.342 91 Y HA 0.272 4.828 4.550 0.011 0.000 0.338 91 Y C 0.456 176.364 175.900 0.014 0.000 0.965 91 Y CA -0.730 57.382 58.100 0.019 0.000 1.159 91 Y CB 0.806 39.276 38.460 0.017 0.000 1.157 91 Y HN 0.475 nan 8.280 nan 0.000 0.486 92 N N 3.375 122.130 118.700 0.092 0.000 2.439 92 N HA 0.081 4.828 4.740 0.011 0.000 0.243 92 N C -0.091 175.421 175.510 0.004 0.000 1.088 92 N CA 0.063 53.128 53.050 0.025 0.000 0.940 92 N CB 0.620 39.100 38.487 -0.012 0.000 1.180 92 N HN 0.701 nan 8.380 nan 0.000 0.505 93 Q N 2.463 122.247 119.800 -0.026 0.000 2.220 93 Q HA 0.244 4.591 4.340 0.011 0.000 0.205 93 Q C 0.083 175.999 176.000 -0.139 0.000 0.865 93 Q CA -0.129 55.642 55.803 -0.053 0.000 0.960 93 Q CB 0.505 29.225 28.738 -0.031 0.000 1.097 93 Q HN 0.553 nan 8.270 nan 0.000 0.493 94 L N 0.160 121.248 121.223 -0.225 0.000 2.475 94 L HA 0.111 4.458 4.340 0.011 0.000 0.253 94 L C 1.576 178.329 176.870 -0.194 0.000 1.198 94 L CA 0.099 54.735 54.840 -0.340 0.000 0.814 94 L CB 0.398 42.116 42.059 -0.569 0.000 1.134 94 L HN 0.114 nan 8.230 nan 0.000 0.478 95 T N -3.548 110.903 114.554 -0.171 0.000 3.107 95 T HA 0.110 4.467 4.350 0.011 0.000 0.249 95 T C 0.210 174.875 174.700 -0.058 0.000 1.096 95 T CA -0.304 61.748 62.100 -0.079 0.000 1.012 95 T CB -0.314 68.533 68.868 -0.036 0.000 0.977 95 T HN 0.708 nan 8.240 nan 0.000 0.527 96 E N 0.297 120.442 120.200 -0.092 0.000 2.336 96 E HA 0.460 4.817 4.350 0.011 0.000 0.267 96 E C -1.117 175.453 176.600 -0.049 0.000 0.906 96 E CA -1.081 55.297 56.400 -0.037 0.000 0.781 96 E CB 1.422 31.134 29.700 0.021 0.000 1.261 96 E HN 0.194 nan 8.360 nan 0.000 0.436 97 E N 0.476 120.673 120.200 -0.005 0.000 2.415 97 E HA 0.104 4.461 4.350 0.011 0.000 0.262 97 E C -0.517 176.094 176.600 0.019 0.000 1.038 97 E CA 0.644 57.049 56.400 0.008 0.000 0.921 97 E CB 1.254 30.973 29.700 0.032 0.000 0.950 97 E HN 0.465 nan 8.360 nan 0.000 0.438 98 T N 0.457 115.025 114.554 0.023 0.000 2.754 98 T HA 0.494 4.850 4.350 0.011 0.000 0.296 98 T C -1.204 173.534 174.700 0.063 0.000 1.205 98 T CA -0.389 61.743 62.100 0.053 0.000 1.009 98 T CB 1.751 70.640 68.868 0.035 0.000 1.368 98 T HN 0.609 nan 8.240 nan 0.000 0.509 99 T N -0.153 114.453 114.554 0.086 0.000 2.865 99 T HA 0.745 5.101 4.350 0.011 0.000 0.294 99 T C -1.526 173.210 174.700 0.059 0.000 1.119 99 T CA -0.821 61.322 62.100 0.071 0.000 1.007 99 T CB 1.450 70.373 68.868 0.093 0.000 1.225 99 T HN 0.616 nan 8.240 nan 0.000 0.515 100 L N 2.140 123.351 121.223 -0.020 0.000 2.372 100 L HA 0.580 4.926 4.340 0.011 0.000 0.273 100 L C -1.300 175.377 176.870 -0.323 0.000 0.989 100 L CA -0.750 53.979 54.840 -0.185 0.000 0.841 100 L CB 1.124 43.008 42.059 -0.292 0.000 1.225 100 L HN 1.017 nan 8.230 nan 0.000 0.414 101 H N 3.521 122.324 119.070 -0.446 0.000 2.457 101 H HA 0.404 4.967 4.556 0.011 0.000 0.335 101 H C -1.666 173.312 175.328 -0.583 0.000 1.115 101 H CA -0.460 55.348 56.048 -0.399 0.000 1.219 101 H CB 1.000 30.637 29.762 -0.208 0.000 1.471 101 H HN 0.468 nan 8.280 nan 0.000 0.491 102 W N 5.316 126.175 121.300 -0.734 0.000 2.289 102 W HA 0.195 4.862 4.660 0.011 0.000 0.342 102 W C -0.058 175.989 176.519 -0.788 0.000 0.958 102 W CA -0.812 56.199 57.345 -0.556 0.000 1.492 102 W CB -0.248 29.033 29.460 -0.298 0.000 1.336 102 W HN 0.674 nan 8.180 nan 0.000 0.371 103 H N 1.841 120.430 119.070 -0.802 0.000 3.026 103 H HA 0.351 4.913 4.556 0.011 0.000 0.289 103 H C 1.423 176.706 175.328 -0.075 0.000 1.022 103 H CA 1.253 57.002 56.048 -0.497 0.000 1.477 103 H CB 0.391 29.789 29.762 -0.607 0.000 1.510 103 H HN 0.800 nan 8.280 nan 0.000 0.535 104 G N 3.889 112.841 108.800 0.254 0.000 2.195 104 G HA2 -0.255 3.712 3.960 0.011 0.000 0.224 104 G HA3 -0.255 3.712 3.960 0.011 0.000 0.224 104 G C -0.425 174.523 174.900 0.080 0.000 0.990 104 G CA -0.061 45.177 45.100 0.230 0.000 0.639 104 G HN 0.556 nan 8.290 nan 0.000 0.514 105 L N 1.693 122.938 121.223 0.037 0.000 2.305 105 L HA 0.477 4.823 4.340 0.011 0.000 0.281 105 L C 0.561 177.401 176.870 -0.050 0.000 1.085 105 L CA -0.078 54.747 54.840 -0.026 0.000 0.813 105 L CB 1.219 43.249 42.059 -0.049 0.000 1.157 105 L HN 0.232 nan 8.230 nan 0.000 0.436 106 E N 3.465 123.611 120.200 -0.091 0.000 1.861 106 E HA 0.359 4.716 4.350 0.011 0.000 0.263 106 E C -0.732 175.633 176.600 -0.393 0.000 1.137 106 E CA -0.256 56.080 56.400 -0.108 0.000 0.944 106 E CB 0.540 30.236 29.700 -0.005 0.000 1.092 106 E HN 0.422 nan 8.360 nan 0.000 0.420 107 V N 0.154 119.891 119.914 -0.296 0.000 3.078 107 V HA 0.633 4.760 4.120 0.011 0.000 0.311 107 V C -2.784 173.279 176.094 -0.051 0.000 1.138 107 V CA -3.220 58.866 62.300 -0.357 0.000 1.007 107 V CB 1.783 33.484 31.823 -0.202 0.000 1.045 107 V HN 0.209 nan 8.190 nan 0.000 0.432 108 P HA 0.216 nan 4.420 nan 0.000 0.269 108 P C 1.125 178.438 177.300 0.022 0.000 1.217 108 P CA 0.702 63.855 63.100 0.088 0.000 0.783 108 P CB 0.671 32.387 31.700 0.026 0.000 0.898 109 G N 1.314 109.980 108.800 -0.222 0.000 2.450 109 G HA2 -0.272 3.695 3.960 0.011 0.000 0.220 109 G HA3 -0.272 3.695 3.960 0.011 0.000 0.220 109 G C 1.139 175.970 174.900 -0.116 0.000 1.130 109 G CA 0.641 45.564 45.100 -0.294 0.000 0.760 109 G HN 0.489 nan 8.290 nan 0.000 0.557 110 E N -0.406 119.702 120.200 -0.154 0.000 2.267 110 E HA -0.058 4.298 4.350 0.011 0.000 0.197 110 E C 2.385 178.831 176.600 -0.257 0.000 0.998 110 E CA 1.219 57.427 56.400 -0.321 0.000 0.830 110 E CB 0.024 29.577 29.700 -0.245 0.000 0.751 110 E HN 0.526 nan 8.360 nan 0.000 0.491 111 V N -2.749 117.107 119.914 -0.097 0.000 3.276 111 V HA 0.223 4.349 4.120 0.011 0.000 0.319 111 V C 1.036 177.206 176.094 0.127 0.000 1.427 111 V CA 0.224 62.513 62.300 -0.018 0.000 1.102 111 V CB 0.566 32.357 31.823 -0.053 0.000 1.020 111 V HN -0.063 nan 8.190 nan 0.000 0.456 112 D N 2.184 122.673 120.400 0.149 0.000 2.277 112 D HA 0.148 4.795 4.640 0.011 0.000 0.208 112 D C 1.828 178.325 176.300 0.329 0.000 0.962 112 D CA 1.519 55.701 54.000 0.304 0.000 0.865 112 D CB -0.109 40.911 40.800 0.366 0.000 0.939 112 D HN 0.763 nan 8.370 nan 0.000 0.510 113 G N -0.524 108.382 108.800 0.178 0.000 2.221 113 G HA2 -0.189 3.777 3.960 0.011 0.000 0.265 113 G HA3 -0.189 3.777 3.960 0.011 0.000 0.265 113 G C 0.691 175.653 174.900 0.103 0.000 1.041 113 G CA 0.324 45.496 45.100 0.121 0.000 0.807 113 G HN 0.648 nan 8.290 nan 0.000 0.502 114 G N 0.063 108.876 108.800 0.021 0.000 2.570 114 G HA2 0.552 4.519 3.960 0.011 0.000 0.276 114 G HA3 0.552 4.519 3.960 0.011 0.000 0.276 114 G C -0.107 174.733 174.900 -0.101 0.000 1.346 114 G CA 0.011 44.980 45.100 -0.217 0.000 1.034 114 G HN 0.169 nan 8.290 nan 0.000 0.512 115 P HA -0.100 nan 4.420 nan 0.000 0.222 115 P C 1.149 178.461 177.300 0.020 0.000 1.147 115 P CA 1.187 64.298 63.100 0.017 0.000 0.790 115 P CB 0.204 31.952 31.700 0.079 0.000 0.780 116 Q N -0.507 119.291 119.800 -0.003 0.000 2.432 116 Q HA 0.094 4.441 4.340 0.011 0.000 0.205 116 Q C 1.649 177.699 176.000 0.083 0.000 0.945 116 Q CA 0.530 56.330 55.803 -0.006 0.000 0.924 116 Q CB -0.354 28.333 28.738 -0.086 0.000 1.016 116 Q HN 0.211 nan 8.270 nan 0.000 0.503 117 G N 1.122 109.983 108.800 0.101 0.000 3.455 117 G HA2 0.164 4.131 3.960 0.011 0.000 0.250 117 G HA3 0.164 4.131 3.960 0.011 0.000 0.250 117 G C 0.050 174.987 174.900 0.062 0.000 1.071 117 G CA -0.382 44.778 45.100 0.099 0.000 1.812 117 G HN 0.072 nan 8.290 nan 0.000 0.643 118 I N 1.187 121.792 120.570 0.057 0.000 2.710 118 I HA 0.100 4.276 4.170 0.011 0.000 0.286 118 I C 0.461 176.592 176.117 0.023 0.000 1.181 118 I CA -0.171 61.153 61.300 0.039 0.000 1.430 118 I CB 0.666 38.683 38.000 0.029 0.000 1.367 118 I HN 0.137 nan 8.210 nan 0.000 0.577 119 I N 7.825 128.405 120.570 0.016 0.000 2.411 119 I HA 0.277 4.454 4.170 0.011 0.000 0.284 119 I C -2.300 173.816 176.117 -0.002 0.000 1.012 119 I CA -1.944 59.356 61.300 -0.000 0.000 1.119 119 I CB 1.767 39.764 38.000 -0.005 0.000 1.261 119 I HN 0.291 nan 8.210 nan 0.000 0.448 120 P HA 0.157 nan 4.420 nan 0.000 0.272 120 P C -2.512 174.781 177.300 -0.012 0.000 1.223 120 P CA -1.540 61.557 63.100 -0.006 0.000 0.784 120 P CB -0.371 31.327 31.700 -0.004 0.000 0.923 121 P HA -0.011 nan 4.420 nan 0.000 0.262 121 P C 0.963 178.254 177.300 -0.015 0.000 1.199 121 P CA 1.170 64.252 63.100 -0.030 0.000 0.763 121 P CB -0.194 31.486 31.700 -0.034 0.000 0.790 122 G N 2.094 110.889 108.800 -0.009 0.000 2.179 122 G HA2 -0.161 3.805 3.960 0.011 0.000 0.260 122 G HA3 -0.161 3.805 3.960 0.011 0.000 0.260 122 G C 0.479 175.399 174.900 0.034 0.000 0.977 122 G CA -0.062 45.046 45.100 0.013 0.000 0.641 122 G HN 0.895 nan 8.290 nan 0.000 0.533 123 G N -0.875 107.937 108.800 0.020 0.000 2.613 123 G HA2 0.671 4.637 3.960 0.011 0.000 0.303 123 G HA3 0.671 4.637 3.960 0.011 0.000 0.303 123 G C -0.516 174.376 174.900 -0.013 0.000 1.312 123 G CA -0.004 45.101 45.100 0.010 0.000 1.036 123 G HN 0.516 nan 8.290 nan 0.000 0.513 124 K N -0.153 120.201 120.400 -0.077 0.000 2.468 124 K HA 0.494 4.820 4.320 0.011 0.000 0.252 124 K C -1.052 175.440 176.600 -0.181 0.000 0.932 124 K CA -0.802 55.349 56.287 -0.226 0.000 0.794 124 K CB 1.596 33.876 32.500 -0.368 0.000 1.241 124 K HN 0.366 nan 8.250 nan 0.000 0.428 125 R N 1.415 121.801 120.500 -0.191 0.000 2.686 125 R HA 0.417 4.764 4.340 0.011 0.000 0.286 125 R C -1.093 175.120 176.300 -0.145 0.000 0.969 125 R CA -0.848 55.173 56.100 -0.131 0.000 0.898 125 R CB 2.173 32.428 30.300 -0.076 0.000 1.183 125 R HN 0.628 nan 8.270 nan 0.000 0.456 126 S N 1.013 116.644 115.700 -0.116 0.000 2.501 126 S HA 0.634 5.110 4.470 0.011 0.000 0.301 126 S C -0.283 174.275 174.600 -0.071 0.000 1.096 126 S CA -0.778 57.364 58.200 -0.097 0.000 1.063 126 S CB 1.882 65.024 63.200 -0.096 0.000 1.042 126 S HN 0.407 nan 8.310 nan 0.000 0.494 127 V N 0.332 120.212 119.914 -0.057 0.000 2.876 127 V HA 0.788 4.914 4.120 0.011 0.000 0.312 127 V C -0.476 175.554 176.094 -0.106 0.000 1.085 127 V CA -0.634 61.626 62.300 -0.066 0.000 0.945 127 V CB 1.741 33.556 31.823 -0.013 0.000 1.017 127 V HN 0.683 nan 8.190 nan 0.000 0.428 128 T N 5.535 120.017 114.554 -0.120 0.000 2.758 128 T HA 0.652 5.009 4.350 0.011 0.000 0.285 128 T C -0.347 174.242 174.700 -0.185 0.000 0.981 128 T CA -0.215 61.800 62.100 -0.142 0.000 0.965 128 T CB 0.816 69.621 68.868 -0.105 0.000 0.927 128 T HN 0.639 nan 8.240 nan 0.000 0.448 129 L N 4.332 125.404 121.223 -0.252 0.000 2.280 129 L HA 0.456 4.802 4.340 0.011 0.000 0.287 129 L C 0.302 177.033 176.870 -0.232 0.000 1.023 129 L CA -0.821 53.832 54.840 -0.313 0.000 0.819 129 L CB 0.708 42.459 42.059 -0.512 0.000 1.212 129 L HN 0.500 nan 8.230 nan 0.000 0.420 130 N N 3.401 121.989 118.700 -0.185 0.000 2.558 130 N HA 0.175 4.922 4.740 0.011 0.000 0.233 130 N C -0.533 174.897 175.510 -0.132 0.000 1.038 130 N CA -0.227 52.746 53.050 -0.129 0.000 0.934 130 N CB 1.985 40.427 38.487 -0.074 0.000 1.175 130 N HN 0.235 nan 8.380 nan 0.000 0.512 131 V N 2.134 121.964 119.914 -0.140 0.000 2.470 131 V HA 0.031 4.157 4.120 0.011 0.000 0.276 131 V C 0.571 176.614 176.094 -0.086 0.000 1.040 131 V CA 0.210 62.428 62.300 -0.137 0.000 1.008 131 V CB 0.753 32.487 31.823 -0.147 0.000 0.990 131 V HN 0.491 nan 8.190 nan 0.000 0.477 132 D N 4.256 124.616 120.400 -0.068 0.000 2.945 132 D HA 0.289 4.935 4.640 0.011 0.000 0.340 132 D C -0.264 176.012 176.300 -0.041 0.000 1.240 132 D CA -0.238 53.746 54.000 -0.026 0.000 0.749 132 D CB 0.462 41.289 40.800 0.046 0.000 1.217 132 D HN 0.794 nan 8.370 nan 0.000 0.514 133 Q N -0.980 118.771 119.800 -0.083 0.000 2.575 133 Q HA 0.621 4.968 4.340 0.011 0.000 0.290 133 Q C -3.082 172.842 176.000 -0.126 0.000 0.963 133 Q CA -1.891 53.835 55.803 -0.129 0.000 0.783 133 Q CB 1.710 30.363 28.738 -0.142 0.000 1.467 133 Q HN -0.160 nan 8.270 nan 0.000 0.402 134 P HA 0.181 nan 4.420 nan 0.000 0.273 134 P C -0.765 176.487 177.300 -0.080 0.000 1.250 134 P CA -0.122 62.909 63.100 -0.116 0.000 0.793 134 P CB 0.277 31.891 31.700 -0.142 0.000 1.011 135 A N 0.737 123.530 122.820 -0.045 0.000 2.565 135 A HA 0.427 4.754 4.320 0.011 0.000 0.237 135 A C 0.319 177.899 177.584 -0.007 0.000 1.053 135 A CA 1.130 53.155 52.037 -0.021 0.000 0.755 135 A CB -1.162 17.836 19.000 -0.003 0.000 0.980 135 A HN 0.689 nan 8.150 nan 0.000 0.506 136 A N 1.674 124.497 122.820 0.005 0.000 2.583 136 A HA 0.651 4.978 4.320 0.011 0.000 0.292 136 A C -0.349 177.260 177.584 0.043 0.000 1.045 136 A CA -0.344 51.706 52.037 0.022 0.000 0.672 136 A CB 0.424 19.428 19.000 0.007 0.000 1.283 136 A HN 1.015 nan 8.150 nan 0.000 0.419 137 T N 1.347 115.934 114.554 0.055 0.000 2.738 137 T HA 0.510 4.867 4.350 0.011 0.000 0.298 137 T C -0.071 174.689 174.700 0.098 0.000 0.962 137 T CA -0.061 62.088 62.100 0.082 0.000 0.972 137 T CB -0.228 68.683 68.868 0.072 0.000 0.928 137 T HN 0.725 nan 8.240 nan 0.000 0.474 138 C N 3.633 123.027 119.300 0.157 0.000 2.604 138 C HA 0.879 5.345 4.460 0.011 0.000 0.416 138 C C -0.532 174.692 174.990 0.389 0.000 1.566 138 C CA -0.701 58.465 59.018 0.246 0.000 1.812 138 C CB 1.181 29.042 27.740 0.200 0.000 2.028 138 C HN 0.997 nan 8.230 nan 0.000 0.489 139 W N 0.250 121.612 121.300 0.103 0.000 2.959 139 W HA 0.678 5.344 4.660 0.011 0.000 0.358 139 W C -2.143 174.492 176.519 0.193 0.000 1.228 139 W CA -1.786 55.620 57.345 0.101 0.000 1.183 139 W CB 0.409 29.848 29.460 -0.034 0.000 1.467 139 W HN 0.741 nan 8.180 nan 0.000 0.578 140 F N 0.757 120.677 119.950 -0.049 0.000 2.588 140 F HA 0.822 5.356 4.527 0.011 0.000 0.310 140 F C -0.924 174.696 175.800 -0.299 0.000 1.082 140 F CA -1.075 56.644 58.000 -0.468 0.000 0.929 140 F CB 1.737 40.284 39.000 -0.754 0.000 1.254 140 F HN 0.707 nan 8.300 nan 0.000 0.455 141 H N -0.811 118.107 119.070 -0.252 0.000 2.950 141 H HA 0.671 5.234 4.556 0.011 0.000 0.307 141 H C -3.537 171.804 175.328 0.022 0.000 1.403 141 H CA -2.260 53.737 56.048 -0.084 0.000 1.145 141 H CB 0.942 30.521 29.762 -0.305 0.000 1.844 141 H HN 0.393 nan 8.280 nan 0.000 0.515 142 P HA 0.123 nan 4.420 nan 0.000 0.272 142 P C -0.250 177.142 177.300 0.154 0.000 1.230 142 P CA 0.151 63.367 63.100 0.194 0.000 0.788 142 P CB 0.523 32.340 31.700 0.194 0.000 0.949 143 H N 0.020 119.136 119.070 0.076 0.000 2.750 143 H HA 0.155 4.717 4.556 0.011 0.000 0.239 143 H C 0.005 175.353 175.328 0.033 0.000 1.210 143 H CA -0.365 55.704 56.048 0.034 0.000 0.936 143 H CB 0.244 29.991 29.762 -0.025 0.000 2.074 143 H HN 0.356 nan 8.280 nan 0.000 0.622 144 Q N 1.160 121.063 119.800 0.171 0.000 2.330 144 Q HA -0.052 4.295 4.340 0.011 0.000 0.279 144 Q C -0.034 176.074 176.000 0.180 0.000 1.024 144 Q CA 0.200 56.097 55.803 0.157 0.000 0.900 144 Q CB 0.096 28.906 28.738 0.120 0.000 1.221 144 Q HN 0.464 nan 8.270 nan 0.000 0.396 145 H N 3.492 122.618 119.070 0.095 0.000 3.107 145 H HA 0.091 4.654 4.556 0.011 0.000 0.301 145 H C 0.933 176.316 175.328 0.091 0.000 0.981 145 H CA 1.115 57.231 56.048 0.113 0.000 1.443 145 H CB 0.132 29.976 29.762 0.137 0.000 1.479 145 H HN 1.025 nan 8.280 nan 0.000 0.564 146 G N 4.623 113.319 108.800 -0.172 0.000 2.189 146 G HA2 -0.322 3.645 3.960 0.011 0.000 0.267 146 G HA3 -0.322 3.645 3.960 0.011 0.000 0.267 146 G C 0.787 175.662 174.900 -0.041 0.000 0.975 146 G CA 0.757 45.752 45.100 -0.174 0.000 0.644 146 G HN 0.675 nan 8.290 nan 0.000 0.537 147 K N -0.689 119.704 120.400 -0.012 0.000 2.533 147 K HA 0.227 4.554 4.320 0.011 0.000 0.202 147 K C 1.814 178.377 176.600 -0.062 0.000 1.096 147 K CA 0.496 56.771 56.287 -0.020 0.000 1.056 147 K CB 0.480 32.990 32.500 0.016 0.000 0.890 147 K HN 0.175 nan 8.250 nan 0.000 0.552 148 T N 0.589 115.112 114.554 -0.053 0.000 2.746 148 T HA -0.122 4.235 4.350 0.011 0.000 0.267 148 T C 1.935 176.543 174.700 -0.154 0.000 1.039 148 T CA 1.856 63.906 62.100 -0.083 0.000 1.142 148 T CB -0.219 68.569 68.868 -0.133 0.000 0.866 148 T HN 0.495 nan 8.240 nan 0.000 0.444 149 G N 1.307 110.012 108.800 -0.158 0.000 2.446 149 G HA2 -0.282 3.685 3.960 0.011 0.000 0.217 149 G HA3 -0.282 3.685 3.960 0.011 0.000 0.217 149 G C 1.563 176.027 174.900 -0.727 0.000 1.168 149 G CA 0.995 45.953 45.100 -0.235 0.000 0.771 149 G HN 0.439 nan 8.290 nan 0.000 0.551 150 R N 0.125 120.054 120.500 -0.953 0.000 2.081 150 R HA -0.054 4.293 4.340 0.011 0.000 0.235 150 R C 2.686 178.511 176.300 -0.792 0.000 1.131 150 R CA 1.624 56.915 56.100 -1.348 0.000 0.960 150 R CB -0.263 29.543 30.300 -0.823 0.000 0.856 150 R HN 0.451 nan 8.270 nan 0.000 0.436 151 Q N -0.360 119.199 119.800 -0.400 0.000 2.119 151 Q HA -0.092 4.254 4.340 0.011 0.000 0.201 151 Q C 2.162 178.074 176.000 -0.146 0.000 0.972 151 Q CA 1.485 57.196 55.803 -0.152 0.000 0.847 151 Q CB 0.178 29.000 28.738 0.139 0.000 0.903 151 Q HN 0.234 nan 8.270 nan 0.000 0.433 152 V N 1.110 120.925 119.914 -0.166 0.000 2.307 152 V HA -0.229 3.898 4.120 0.011 0.000 0.245 152 V C 2.331 178.322 176.094 -0.171 0.000 1.045 152 V CA 1.757 64.004 62.300 -0.089 0.000 1.024 152 V CB -0.942 30.855 31.823 -0.043 0.000 0.651 152 V HN 0.354 nan 8.190 nan 0.000 0.449 153 A N -0.513 122.083 122.820 -0.375 0.000 1.978 153 A HA -0.213 4.114 4.320 0.011 0.000 0.220 153 A C 2.157 179.506 177.584 -0.392 0.000 1.170 153 A CA 1.839 53.615 52.037 -0.434 0.000 0.636 153 A CB -0.455 17.931 19.000 -1.024 0.000 0.810 153 A HN 0.412 nan 8.150 nan 0.000 0.448 154 M N -1.838 117.441 119.600 -0.535 0.000 2.476 154 M HA 0.051 4.538 4.480 0.011 0.000 0.262 154 M C 1.596 177.723 176.300 -0.289 0.000 1.079 154 M CA 1.303 56.240 55.300 -0.605 0.000 1.104 154 M CB -0.695 31.102 32.600 -1.338 0.000 1.409 154 M HN 0.746 nan 8.290 nan 0.000 0.467 155 G N -0.352 108.375 108.800 -0.121 0.000 2.613 155 G HA2 -0.096 3.871 3.960 0.011 0.000 0.199 155 G HA3 -0.096 3.871 3.960 0.011 0.000 0.199 155 G C 0.017 174.953 174.900 0.060 0.000 0.991 155 G CA -0.624 44.494 45.100 0.031 0.000 0.756 155 G HN 0.321 nan 8.290 nan 0.000 0.515 156 L N 1.648 122.896 121.223 0.041 0.000 2.385 156 L HA 0.613 4.959 4.340 0.011 0.000 0.281 156 L C 0.545 177.541 176.870 0.212 0.000 1.106 156 L CA 0.494 55.328 54.840 -0.009 0.000 0.856 156 L CB 0.937 42.952 42.059 -0.072 0.000 1.186 156 L HN 0.490 nan 8.230 nan 0.000 0.453 157 A N 2.936 125.931 122.820 0.292 0.000 2.594 157 A HA 0.815 5.142 4.320 0.011 0.000 0.296 157 A C -0.597 176.977 177.584 -0.016 0.000 1.056 157 A CA -0.030 52.162 52.037 0.258 0.000 0.693 157 A CB 1.515 20.723 19.000 0.347 0.000 1.278 157 A HN 0.686 nan 8.150 nan 0.000 0.408 158 G N -0.344 108.070 108.800 -0.643 0.000 2.766 158 G HA2 0.672 4.638 3.960 0.011 0.000 0.288 158 G HA3 0.672 4.638 3.960 0.011 0.000 0.288 158 G C -1.425 173.202 174.900 -0.454 0.000 1.408 158 G CA -0.713 43.869 45.100 -0.864 0.000 0.852 158 G HN 0.796 nan 8.290 nan 0.000 0.487 159 L N -0.507 120.718 121.223 0.004 0.000 2.322 159 L HA 0.739 5.085 4.340 0.011 0.000 0.269 159 L C -0.570 176.550 176.870 0.417 0.000 1.012 159 L CA -1.162 53.830 54.840 0.254 0.000 0.815 159 L CB 2.378 44.587 42.059 0.249 0.000 1.295 159 L HN 0.222 nan 8.230 nan 0.000 0.438 160 V N 2.199 122.329 119.914 0.359 0.000 2.483 160 V HA 0.365 4.492 4.120 0.011 0.000 0.297 160 V C -0.451 175.732 176.094 0.149 0.000 1.027 160 V CA -0.636 61.831 62.300 0.278 0.000 0.855 160 V CB 2.088 34.094 31.823 0.305 0.000 0.995 160 V HN 0.374 nan 8.190 nan 0.000 0.424 161 V N 6.601 126.548 119.914 0.056 0.000 2.311 161 V HA 0.457 4.583 4.120 0.011 0.000 0.275 161 V C -0.022 176.058 176.094 -0.024 0.000 1.022 161 V CA -0.263 62.042 62.300 0.008 0.000 0.830 161 V CB 1.269 33.035 31.823 -0.094 0.000 1.012 161 V HN 0.675 nan 8.190 nan 0.000 0.452 162 I N 4.928 125.493 120.570 -0.008 0.000 2.342 162 I HA 0.421 4.598 4.170 0.011 0.000 0.291 162 I C 0.299 176.398 176.117 -0.030 0.000 1.010 162 I CA -0.280 60.998 61.300 -0.035 0.000 1.308 162 I CB 0.989 38.965 38.000 -0.039 0.000 1.400 162 I HN 0.496 nan 8.210 nan 0.000 0.488 163 E N 5.240 125.415 120.200 -0.042 0.000 2.235 163 E HA 0.474 4.831 4.350 0.011 0.000 0.265 163 E C -1.283 175.297 176.600 -0.034 0.000 0.940 163 E CA -0.601 55.781 56.400 -0.031 0.000 0.819 163 E CB 2.424 32.104 29.700 -0.034 0.000 1.206 163 E HN 0.638 nan 8.360 nan 0.000 0.409 164 D N -0.966 119.420 120.400 -0.024 0.000 2.652 164 D HA 0.179 4.826 4.640 0.011 0.000 0.285 164 D C 0.014 176.305 176.300 -0.015 0.000 1.173 164 D CA -0.489 53.496 54.000 -0.025 0.000 0.981 164 D CB 0.344 41.127 40.800 -0.028 0.000 1.440 164 D HN 0.028 nan 8.370 nan 0.000 0.485 165 D N -0.504 119.887 120.400 -0.014 0.000 2.178 165 D HA -0.145 4.502 4.640 0.011 0.000 0.202 165 D C 1.396 177.695 176.300 -0.001 0.000 0.974 165 D CA 0.782 54.778 54.000 -0.008 0.000 0.841 165 D CB 0.195 40.991 40.800 -0.008 0.000 0.953 165 D HN 0.540 nan 8.370 nan 0.000 0.478 166 E N 1.087 121.287 120.200 0.000 0.000 2.077 166 E HA -0.140 4.217 4.350 0.011 0.000 0.193 166 E C 2.223 178.829 176.600 0.010 0.000 0.989 166 E CA 0.389 56.793 56.400 0.007 0.000 0.800 166 E CB -0.195 29.511 29.700 0.011 0.000 0.746 166 E HN 0.307 nan 8.360 nan 0.000 0.452 167 I N 0.489 121.065 120.570 0.009 0.000 2.353 167 I HA -0.219 3.958 4.170 0.011 0.000 0.248 167 I C 2.382 178.507 176.117 0.013 0.000 1.119 167 I CA 0.428 61.736 61.300 0.013 0.000 1.417 167 I CB 0.012 38.022 38.000 0.015 0.000 1.078 167 I HN 0.133 nan 8.210 nan 0.000 0.421 168 L N 0.619 121.848 121.223 0.011 0.000 2.079 168 L HA -0.252 4.094 4.340 0.011 0.000 0.210 168 L C 2.276 179.154 176.870 0.014 0.000 1.081 168 L CA 1.615 56.462 54.840 0.013 0.000 0.752 168 L CB -0.615 41.449 42.059 0.008 0.000 0.896 168 L HN 0.264 nan 8.230 nan 0.000 0.433 169 K N -0.146 120.261 120.400 0.011 0.000 2.442 169 K HA -0.085 4.242 4.320 0.011 0.000 0.198 169 K C 1.891 178.498 176.600 0.012 0.000 1.042 169 K CA 0.652 56.946 56.287 0.012 0.000 0.958 169 K CB 0.025 32.531 32.500 0.010 0.000 0.766 169 K HN 0.343 nan 8.250 nan 0.000 0.474 170 L N 0.184 121.413 121.223 0.011 0.000 2.395 170 L HA 0.035 4.382 4.340 0.011 0.000 0.218 170 L C 0.223 177.098 176.870 0.008 0.000 1.130 170 L CA 0.024 54.868 54.840 0.006 0.000 0.826 170 L CB -0.290 41.770 42.059 0.001 0.000 0.941 170 L HN 0.261 nan 8.230 nan 0.000 0.451 171 M N -0.097 119.513 119.600 0.017 0.000 2.302 171 M HA -0.203 4.284 4.480 0.011 0.000 0.200 171 M C 0.002 176.319 176.300 0.029 0.000 0.366 171 M CA 0.845 56.161 55.300 0.027 0.000 0.440 171 M CB -2.676 29.942 32.600 0.030 0.000 1.475 171 M HN 0.125 nan 8.290 nan 0.000 0.905 172 L N 0.592 121.826 121.223 0.018 0.000 2.479 172 L HA 0.147 4.493 4.340 0.011 0.000 0.270 172 L C -1.202 175.699 176.870 0.051 0.000 1.236 172 L CA -1.372 53.476 54.840 0.014 0.000 0.823 172 L CB -0.126 41.938 42.059 0.008 0.000 1.098 172 L HN 0.065 nan 8.230 nan 0.000 0.500 173 P HA -0.011 nan 4.420 nan 0.000 0.262 173 P C -0.702 176.658 177.300 0.099 0.000 1.182 173 P CA 0.332 63.491 63.100 0.099 0.000 0.761 173 P CB 0.239 32.012 31.700 0.121 0.000 0.795 174 K N 0.623 121.089 120.400 0.110 0.000 2.603 174 K HA 0.166 4.493 4.320 0.011 0.000 0.195 174 K C -0.117 176.580 176.600 0.161 0.000 1.213 174 K CA -0.455 55.911 56.287 0.132 0.000 1.084 174 K CB 0.288 32.847 32.500 0.099 0.000 0.981 174 K HN 0.077 nan 8.250 nan 0.000 0.577 175 Q N 1.843 121.733 119.800 0.149 0.000 2.389 175 Q HA 0.066 4.412 4.340 0.011 0.000 0.244 175 Q C -1.015 175.111 176.000 0.211 0.000 1.056 175 Q CA -0.091 55.811 55.803 0.165 0.000 0.908 175 Q CB 0.401 29.210 28.738 0.119 0.000 1.273 175 Q HN 0.337 nan 8.270 nan 0.000 0.471 176 W N 2.645 123.972 121.300 0.045 0.000 2.347 176 W HA 0.107 4.773 4.660 0.009 0.000 0.333 176 W C 0.858 177.409 176.519 0.053 0.000 1.383 176 W CA 1.793 59.163 57.345 0.042 0.000 1.283 176 W CB 0.499 29.981 29.460 0.038 0.000 1.253 176 W HN 0.908 nan 8.180 nan 0.000 0.563 177 G N 4.042 112.579 108.800 -0.440 0.000 2.179 177 G HA2 -0.341 3.626 3.960 0.011 0.000 0.260 177 G HA3 -0.341 3.626 3.960 0.011 0.000 0.260 177 G C 0.462 175.376 174.900 0.024 0.000 0.977 177 G CA 0.595 45.529 45.100 -0.277 0.000 0.641 177 G HN 0.578 nan 8.290 nan 0.000 0.533 178 I N -0.100 120.505 120.570 0.060 0.000 3.818 178 I HA 0.213 4.390 4.170 0.011 0.000 0.242 178 I C 1.751 177.984 176.117 0.193 0.000 1.111 178 I CA 0.820 62.207 61.300 0.146 0.000 1.576 178 I CB 0.025 38.078 38.000 0.089 0.000 1.572 178 I HN 0.119 nan 8.210 nan 0.000 0.450 179 D N -1.092 119.377 120.400 0.115 0.000 2.433 179 D HA 0.050 4.696 4.640 0.011 0.000 0.211 179 D C -0.082 176.262 176.300 0.072 0.000 1.114 179 D CA 0.140 54.208 54.000 0.114 0.000 0.837 179 D CB 0.159 41.030 40.800 0.118 0.000 0.984 179 D HN 0.088 nan 8.370 nan 0.000 0.505 180 D N 0.744 121.155 120.400 0.019 0.000 2.473 180 D HA 0.344 4.991 4.640 0.011 0.000 0.253 180 D C -1.384 174.756 176.300 -0.266 0.000 1.233 180 D CA -0.893 53.099 54.000 -0.014 0.000 0.908 180 D CB 1.692 42.573 40.800 0.135 0.000 1.170 180 D HN -0.070 nan 8.370 nan 0.000 0.558 181 V N 3.359 123.064 119.914 -0.348 0.000 2.760 181 V HA 0.797 4.924 4.120 0.011 0.000 0.309 181 V C -2.928 172.884 176.094 -0.471 0.000 1.077 181 V CA -2.104 59.830 62.300 -0.609 0.000 0.910 181 V CB 2.628 34.046 31.823 -0.674 0.000 1.008 181 V HN 0.350 nan 8.190 nan 0.000 0.424 182 P HA 0.402 nan 4.420 nan 0.000 0.278 182 P C -0.964 176.207 177.300 -0.214 0.000 1.238 182 P CA -0.235 62.718 63.100 -0.245 0.000 0.794 182 P CB 1.667 33.300 31.700 -0.110 0.000 0.955 183 V N 4.467 124.284 119.914 -0.162 0.000 2.443 183 V HA 0.292 4.418 4.120 0.011 0.000 0.272 183 V C 0.216 176.241 176.094 -0.115 0.000 1.002 183 V CA -0.300 61.911 62.300 -0.148 0.000 0.840 183 V CB 0.777 32.481 31.823 -0.198 0.000 1.042 183 V HN 0.413 nan 8.190 nan 0.000 0.446 184 I N 4.464 124.990 120.570 -0.073 0.000 2.297 184 I HA 0.407 4.584 4.170 0.011 0.000 0.291 184 I C -0.327 175.776 176.117 -0.023 0.000 1.033 184 I CA -0.518 60.736 61.300 -0.077 0.000 1.253 184 I CB 1.532 39.496 38.000 -0.061 0.000 1.396 184 I HN 0.248 nan 8.210 nan 0.000 0.476 185 V N 6.875 126.785 119.914 -0.006 0.000 2.459 185 V HA 0.455 4.582 4.120 0.011 0.000 0.295 185 V C -0.193 175.898 176.094 -0.005 0.000 1.029 185 V CA -0.497 61.833 62.300 0.050 0.000 0.874 185 V CB 1.552 33.489 31.823 0.191 0.000 0.985 185 V HN 0.720 nan 8.190 nan 0.000 0.438 186 Q N 2.597 122.396 119.800 -0.000 0.000 2.377 186 Q HA 0.425 4.771 4.340 0.011 0.000 0.279 186 Q C -1.712 174.268 176.000 -0.033 0.000 1.049 186 Q CA -0.924 54.868 55.803 -0.019 0.000 0.825 186 Q CB 3.049 31.796 28.738 0.016 0.000 1.401 186 Q HN 0.894 nan 8.270 nan 0.000 0.404 187 D N 1.072 121.420 120.400 -0.086 0.000 2.268 187 D HA 0.538 5.185 4.640 0.011 0.000 0.249 187 D C -0.673 175.520 176.300 -0.179 0.000 1.008 187 D CA -0.479 53.443 54.000 -0.131 0.000 0.939 187 D CB 1.813 42.467 40.800 -0.244 0.000 1.170 187 D HN 0.291 nan 8.370 nan 0.000 0.468 188 K N -0.329 119.909 120.400 -0.271 0.000 2.509 188 K HA 0.447 4.774 4.320 0.011 0.000 0.266 188 K C -0.671 175.564 176.600 -0.609 0.000 0.987 188 K CA -1.003 54.995 56.287 -0.482 0.000 0.868 188 K CB 2.811 34.984 32.500 -0.546 0.000 1.421 188 K HN 0.602 nan 8.250 nan 0.000 0.444 189 K N 0.562 120.529 120.400 -0.722 0.000 2.395 189 K HA 0.624 4.950 4.320 0.011 0.000 0.247 189 K C -1.302 174.988 176.600 -0.515 0.000 0.973 189 K CA -0.790 55.213 56.287 -0.472 0.000 0.828 189 K CB 1.329 33.621 32.500 -0.345 0.000 1.272 189 K HN 0.289 nan 8.250 nan 0.000 0.439 190 F N 0.488 120.442 119.950 0.006 0.000 2.565 190 F HA 0.322 4.856 4.527 0.011 0.000 0.313 190 F C 0.160 175.982 175.800 0.037 0.000 1.091 190 F CA -0.801 57.220 58.000 0.036 0.000 0.915 190 F CB 2.417 41.431 39.000 0.024 0.000 1.208 190 F HN 0.704 nan 8.300 nan 0.000 0.453 191 S N 0.782 116.616 115.700 0.223 0.000 2.624 191 S HA 0.475 4.952 4.470 0.011 0.000 0.263 191 S C 1.188 175.869 174.600 0.136 0.000 1.287 191 S CA -0.278 58.005 58.200 0.140 0.000 0.990 191 S CB 1.202 64.463 63.200 0.101 0.000 0.950 191 S HN 0.858 nan 8.310 nan 0.000 0.561 192 A N 1.252 124.125 122.820 0.088 0.000 1.948 192 A HA -0.197 4.130 4.320 0.011 0.000 0.220 192 A C 1.705 179.328 177.584 0.065 0.000 1.177 192 A CA 1.932 54.009 52.037 0.068 0.000 0.636 192 A CB -1.251 17.778 19.000 0.047 0.000 0.815 192 A HN 0.967 nan 8.150 nan 0.000 0.449 193 D N -2.041 118.402 120.400 0.072 0.000 2.378 193 D HA 0.223 4.870 4.640 0.011 0.000 0.227 193 D C 1.229 177.578 176.300 0.082 0.000 1.012 193 D CA 1.154 55.194 54.000 0.068 0.000 0.905 193 D CB -0.696 40.143 40.800 0.065 0.000 0.895 193 D HN 0.898 nan 8.370 nan 0.000 0.532 194 G N -0.684 108.179 108.800 0.106 0.000 2.195 194 G HA2 -0.274 3.693 3.960 0.011 0.000 0.246 194 G HA3 -0.274 3.693 3.960 0.011 0.000 0.246 194 G C 0.188 175.231 174.900 0.239 0.000 0.984 194 G CA -0.004 45.165 45.100 0.114 0.000 0.633 194 G HN 0.383 nan 8.290 nan 0.000 0.525 195 Q N 0.293 120.233 119.800 0.233 0.000 2.354 195 Q HA 0.487 4.833 4.340 0.011 0.000 0.244 195 Q C 1.192 177.385 176.000 0.321 0.000 0.969 195 Q CA -0.383 55.571 55.803 0.251 0.000 0.885 195 Q CB 0.813 29.637 28.738 0.144 0.000 1.241 195 Q HN 0.547 nan 8.270 nan 0.000 0.461 196 I N 1.739 122.453 120.570 0.239 0.000 2.741 196 I HA -0.166 4.010 4.170 0.011 0.000 0.288 196 I C 0.604 176.745 176.117 0.040 0.000 1.192 196 I CA 0.411 61.719 61.300 0.013 0.000 1.426 196 I CB 0.139 38.087 38.000 -0.087 0.000 1.367 196 I HN 0.404 nan 8.210 nan 0.000 0.563 197 D N 7.003 127.451 120.400 0.080 0.000 2.518 197 D HA 0.110 4.757 4.640 0.011 0.000 0.230 197 D C -0.989 175.452 176.300 0.236 0.000 1.138 197 D CA -0.265 53.810 54.000 0.125 0.000 0.964 197 D CB 0.045 40.906 40.800 0.103 0.000 1.011 197 D HN 0.271 nan 8.370 nan 0.000 0.517 198 Y N 3.299 123.532 120.300 -0.112 0.000 2.328 198 Y HA 0.364 4.920 4.550 0.011 0.000 0.337 198 Y C -0.670 175.079 175.900 -0.252 0.000 1.008 198 Y CA -0.466 57.359 58.100 -0.458 0.000 1.129 198 Y CB 0.876 38.844 38.460 -0.820 0.000 1.185 198 Y HN 0.246 nan 8.280 nan 0.000 0.476 199 Q N 6.659 125.892 119.800 -0.944 0.000 2.289 199 Q HA 0.302 4.649 4.340 0.011 0.000 0.270 199 Q C -2.311 173.284 176.000 -0.676 0.000 1.038 199 Q CA -1.101 54.380 55.803 -0.536 0.000 0.812 199 Q CB 2.216 30.821 28.738 -0.222 0.000 1.300 199 Q HN 0.767 nan 8.270 nan 0.000 0.427 200 L N 3.990 125.036 121.223 -0.296 0.000 2.270 200 L HA 0.454 4.801 4.340 0.011 0.000 0.286 200 L C -1.305 175.552 176.870 -0.021 0.000 1.059 200 L CA 0.404 55.194 54.840 -0.083 0.000 0.839 200 L CB 0.203 42.361 42.059 0.166 0.000 1.221 200 L HN 0.802 nan 8.230 nan 0.000 0.431 201 D N 2.479 122.716 120.400 -0.270 0.000 2.744 201 D HA 0.227 4.874 4.640 0.011 0.000 0.304 201 D C 0.677 176.376 176.300 -1.002 0.000 1.179 201 D CA -0.608 53.057 54.000 -0.558 0.000 1.024 201 D CB 0.721 41.358 40.800 -0.271 0.000 1.453 201 D HN 0.021 nan 8.370 nan 0.000 0.529 202 V N -0.044 119.270 119.914 -1.000 0.000 2.343 202 V HA -0.227 3.900 4.120 0.011 0.000 0.247 202 V C 2.454 178.324 176.094 -0.374 0.000 1.051 202 V CA 2.288 64.115 62.300 -0.788 0.000 1.036 202 V CB -0.670 30.904 31.823 -0.415 0.000 0.654 202 V HN 0.591 nan 8.190 nan 0.000 0.451 203 M N 0.560 120.010 119.600 -0.250 0.000 2.099 203 M HA -0.173 4.313 4.480 0.011 0.000 0.262 203 M C 2.412 178.675 176.300 -0.062 0.000 1.067 203 M CA 2.505 57.740 55.300 -0.108 0.000 1.124 203 M CB -0.330 32.227 32.600 -0.071 0.000 1.353 203 M HN 0.600 nan 8.290 nan 0.000 0.410 204 T N -1.602 112.888 114.554 -0.106 0.000 2.951 204 T HA 0.074 4.431 4.350 0.011 0.000 0.268 204 T C 1.725 176.439 174.700 0.023 0.000 1.073 204 T CA 0.962 63.047 62.100 -0.026 0.000 1.134 204 T CB -0.679 68.158 68.868 -0.053 0.000 0.884 204 T HN 0.439 nan 8.240 nan 0.000 0.479 205 A N 1.332 124.121 122.820 -0.051 0.000 2.015 205 A HA 0.442 4.768 4.320 0.011 0.000 0.219 205 A C 2.666 180.373 177.584 0.205 0.000 1.163 205 A CA 1.527 53.615 52.037 0.084 0.000 0.646 205 A CB -1.077 17.940 19.000 0.029 0.000 0.806 205 A HN 0.735 nan 8.150 nan 0.000 0.448 206 A N -0.544 122.349 122.820 0.122 0.000 1.878 206 A HA 0.195 4.521 4.320 0.011 0.000 0.213 206 A C 2.025 179.791 177.584 0.303 0.000 1.192 206 A CA 1.772 53.917 52.037 0.180 0.000 0.619 206 A CB -0.620 18.426 19.000 0.077 0.000 0.837 206 A HN 1.111 nan 8.150 nan 0.000 0.446 207 V N -4.473 115.553 119.914 0.187 0.000 3.645 207 V HA 0.593 4.720 4.120 0.011 0.000 0.275 207 V C 0.852 177.004 176.094 0.097 0.000 1.356 207 V CA 0.413 62.800 62.300 0.145 0.000 1.051 207 V CB -0.725 31.178 31.823 0.133 0.000 0.828 207 V HN 1.744 nan 8.190 nan 0.000 0.441 208 G N -0.582 108.282 108.800 0.106 0.000 2.629 208 G HA2 -0.149 3.817 3.960 0.011 0.000 0.686 208 G HA3 -0.149 3.817 3.960 0.011 0.000 0.686 208 G C -1.141 173.893 174.900 0.223 0.000 1.232 208 G CA -0.337 44.831 45.100 0.112 0.000 0.803 208 G HN 0.981 nan 8.290 nan 0.000 0.638 209 W N 2.582 123.887 121.300 0.009 0.000 2.345 209 W HA 0.697 5.363 4.660 0.011 0.000 0.308 209 W C 0.095 176.622 176.519 0.014 0.000 1.273 209 W CA -0.624 56.670 57.345 -0.085 0.000 1.243 209 W CB 0.245 29.665 29.460 -0.067 0.000 1.260 209 W HN 0.756 nan 8.180 nan 0.000 0.509 210 F N 4.402 123.973 119.950 -0.631 0.000 2.626 210 F HA 0.960 5.494 4.527 0.011 0.000 0.311 210 F C -0.142 175.156 175.800 -0.836 0.000 1.088 210 F CA -1.233 56.357 58.000 -0.684 0.000 0.949 210 F CB 0.857 39.602 39.000 -0.426 0.000 1.322 210 F HN 0.493 nan 8.300 nan 0.000 0.461 211 G N -0.058 108.429 108.800 -0.521 0.000 3.105 211 G HA2 0.449 4.416 3.960 0.011 0.000 0.277 211 G HA3 0.449 4.416 3.960 0.011 0.000 0.277 211 G C -1.376 173.514 174.900 -0.016 0.000 1.375 211 G CA -0.297 44.538 45.100 -0.442 0.000 0.962 211 G HN 0.838 nan 8.290 nan 0.000 0.541 212 D N -1.656 118.770 120.400 0.043 0.000 2.469 212 D HA 0.172 4.819 4.640 0.011 0.000 0.213 212 D C 0.248 176.657 176.300 0.182 0.000 1.135 212 D CA 0.033 54.152 54.000 0.199 0.000 0.834 212 D CB 0.592 41.455 40.800 0.107 0.000 1.009 212 D HN 0.158 nan 8.370 nan 0.000 0.507 213 T N 1.178 115.831 114.554 0.165 0.000 2.809 213 T HA 0.448 4.804 4.350 0.011 0.000 0.284 213 T C -0.883 173.911 174.700 0.155 0.000 0.992 213 T CA -0.599 61.607 62.100 0.176 0.000 0.957 213 T CB 1.815 70.844 68.868 0.269 0.000 0.942 213 T HN -0.010 nan 8.240 nan 0.000 0.439 214 L N 4.741 126.053 121.223 0.148 0.000 2.295 214 L HA 0.621 4.967 4.340 0.011 0.000 0.285 214 L C -1.064 175.884 176.870 0.130 0.000 1.035 214 L CA -0.444 54.455 54.840 0.098 0.000 0.806 214 L CB 0.635 42.673 42.059 -0.035 0.000 1.214 214 L HN 0.569 nan 8.230 nan 0.000 0.426 215 L N 3.914 125.204 121.223 0.111 0.000 2.334 215 L HA 0.640 4.986 4.340 0.011 0.000 0.276 215 L C -0.358 176.585 176.870 0.122 0.000 1.014 215 L CA -0.590 54.339 54.840 0.148 0.000 0.815 215 L CB 1.927 44.084 42.059 0.163 0.000 1.268 215 L HN 0.496 nan 8.230 nan 0.000 0.428 216 T N 1.298 115.932 114.554 0.134 0.000 2.864 216 T HA 0.228 4.585 4.350 0.011 0.000 0.299 216 T C -0.029 174.722 174.700 0.086 0.000 1.011 216 T CA -0.504 61.656 62.100 0.100 0.000 0.975 216 T CB 0.641 69.575 68.868 0.111 0.000 0.962 216 T HN 0.613 nan 8.240 nan 0.000 0.448 217 N N 2.188 120.924 118.700 0.060 0.000 2.710 217 N HA -0.238 4.509 4.740 0.011 0.000 0.249 217 N C 1.233 176.809 175.510 0.109 0.000 1.059 217 N CA 1.759 54.847 53.050 0.063 0.000 0.720 217 N CB -1.330 37.175 38.487 0.029 0.000 0.983 217 N HN 1.286 nan 8.380 nan 0.000 0.544 218 G N -2.994 105.898 108.800 0.154 0.000 2.176 218 G HA2 -0.092 3.875 3.960 0.011 0.000 0.253 218 G HA3 -0.092 3.875 3.960 0.011 0.000 0.253 218 G C 0.188 175.259 174.900 0.285 0.000 0.979 218 G CA 0.743 45.988 45.100 0.243 0.000 0.641 218 G HN 1.184 nan 8.290 nan 0.000 0.530 219 A N -0.228 122.713 122.820 0.202 0.000 2.320 219 A HA 0.828 5.155 4.320 0.011 0.000 0.334 219 A C 0.134 177.845 177.584 0.212 0.000 1.147 219 A CA -0.678 51.469 52.037 0.184 0.000 0.820 219 A CB 0.884 19.953 19.000 0.116 0.000 1.218 219 A HN 0.676 nan 8.150 nan 0.000 0.482 220 I N 2.205 122.905 120.570 0.217 0.000 2.337 220 I HA 0.128 4.304 4.170 0.011 0.000 0.291 220 I C -0.179 176.090 176.117 0.253 0.000 1.046 220 I CA -0.128 61.310 61.300 0.231 0.000 1.324 220 I CB 0.225 38.355 38.000 0.217 0.000 1.409 220 I HN 0.673 nan 8.210 nan 0.000 0.494 221 Y N 7.503 127.865 120.300 0.103 0.000 2.988 221 Y HA -0.161 4.395 4.550 0.011 0.000 0.193 221 Y C -2.264 173.664 175.900 0.048 0.000 1.388 221 Y CA -0.997 57.148 58.100 0.076 0.000 0.904 221 Y CB -1.603 36.893 38.460 0.060 0.000 1.297 221 Y HN 0.422 nan 8.280 nan 0.000 0.432 222 P HA 0.191 nan 4.420 nan 0.000 0.276 222 P C -0.738 176.574 177.300 0.019 0.000 1.261 222 P CA -0.235 62.900 63.100 0.059 0.000 0.800 222 P CB 0.953 32.698 31.700 0.075 0.000 1.066 223 Q N 0.058 119.841 119.800 -0.028 0.000 2.306 223 Q HA 0.536 4.883 4.340 0.011 0.000 0.265 223 Q C -1.219 174.798 176.000 0.028 0.000 1.022 223 Q CA -0.736 55.045 55.803 -0.036 0.000 0.853 223 Q CB 1.495 30.174 28.738 -0.098 0.000 1.327 223 Q HN 0.482 nan 8.270 nan 0.000 0.449 224 H N 0.679 119.697 119.070 -0.085 0.000 2.744 224 H HA 0.570 5.133 4.556 0.010 0.000 0.339 224 H C -1.527 173.749 175.328 -0.088 0.000 1.004 224 H CA -0.231 55.768 56.048 -0.083 0.000 1.257 224 H CB 1.613 31.322 29.762 -0.088 0.000 1.552 224 H HN 0.887 nan 8.280 nan 0.000 0.522 225 A N 4.033 126.469 122.820 -0.639 0.000 2.409 225 A HA 0.665 4.991 4.320 0.011 0.000 0.267 225 A C -0.339 176.881 177.584 -0.606 0.000 1.127 225 A CA 0.243 51.994 52.037 -0.477 0.000 0.795 225 A CB -0.349 18.470 19.000 -0.301 0.000 1.061 225 A HN 0.856 nan 8.150 nan 0.000 0.502 226 A N 4.627 127.287 122.820 -0.266 0.000 2.414 226 A HA 0.881 5.208 4.320 0.011 0.000 0.306 226 A C -2.922 174.641 177.584 -0.034 0.000 1.054 226 A CA -1.849 50.129 52.037 -0.097 0.000 0.724 226 A CB 1.316 20.348 19.000 0.052 0.000 1.267 226 A HN 0.615 nan 8.150 nan 0.000 0.418 227 P HA 0.168 nan 4.420 nan 0.000 0.274 227 P C -0.425 176.882 177.300 0.013 0.000 1.237 227 P CA -0.477 62.625 63.100 0.004 0.000 0.793 227 P CB 0.544 32.254 31.700 0.016 0.000 0.977 228 R N 0.971 121.467 120.500 -0.006 0.000 2.502 228 R HA 0.370 4.716 4.340 0.011 0.000 0.292 228 R C 0.669 176.936 176.300 -0.054 0.000 0.998 228 R CA 1.324 57.407 56.100 -0.029 0.000 1.056 228 R CB -0.832 29.447 30.300 -0.036 0.000 0.939 228 R HN 0.865 nan 8.270 nan 0.000 0.411 229 G N 3.751 112.483 108.800 -0.114 0.000 2.255 229 G HA2 -0.181 3.786 3.960 0.011 0.000 0.216 229 G HA3 -0.181 3.786 3.960 0.011 0.000 0.216 229 G C -1.491 173.290 174.900 -0.199 0.000 1.307 229 G CA -0.510 44.455 45.100 -0.225 0.000 1.162 229 G HN 0.629 nan 8.290 nan 0.000 0.494 230 W N 0.123 121.437 121.300 0.024 0.000 2.272 230 W HA 0.623 5.284 4.660 0.002 0.000 0.318 230 W C 0.217 176.767 176.519 0.053 0.000 1.255 230 W CA -0.546 56.817 57.345 0.030 0.000 1.200 230 W CB 1.432 30.895 29.460 0.004 0.000 1.170 230 W HN 0.480 nan 8.180 nan 0.000 0.549 231 L N 4.679 126.128 121.223 0.376 0.000 2.333 231 L HA 0.484 4.830 4.340 0.011 0.000 0.280 231 L C -0.315 176.674 176.870 0.198 0.000 1.004 231 L CA -1.216 53.770 54.840 0.244 0.000 0.820 231 L CB 1.164 43.360 42.059 0.229 0.000 1.247 231 L HN 0.447 nan 8.230 nan 0.000 0.416 232 R N 5.652 126.223 120.500 0.118 0.000 2.229 232 R HA 0.632 4.978 4.340 0.011 0.000 0.328 232 R C -1.652 174.650 176.300 0.003 0.000 1.009 232 R CA -0.513 55.623 56.100 0.060 0.000 0.864 232 R CB 0.594 30.925 30.300 0.053 0.000 1.085 232 R HN 0.793 nan 8.270 nan 0.000 0.453 233 L N 5.620 126.835 121.223 -0.013 0.000 2.305 233 L HA 0.518 4.865 4.340 0.011 0.000 0.284 233 L C 0.012 176.839 176.870 -0.071 0.000 1.013 233 L CA -0.817 53.976 54.840 -0.079 0.000 0.819 233 L CB 1.872 43.869 42.059 -0.104 0.000 1.227 233 L HN 0.550 nan 8.230 nan 0.000 0.417 234 R N 4.593 125.043 120.500 -0.083 0.000 2.230 234 R HA 0.489 4.835 4.340 0.011 0.000 0.337 234 R C -0.958 175.279 176.300 -0.104 0.000 1.063 234 R CA -0.442 55.631 56.100 -0.045 0.000 0.935 234 R CB 0.645 30.958 30.300 0.022 0.000 1.121 234 R HN 0.510 nan 8.270 nan 0.000 0.486 235 L N 4.475 125.625 121.223 -0.122 0.000 2.292 235 L HA 0.416 4.763 4.340 0.011 0.000 0.284 235 L C -0.511 176.275 176.870 -0.141 0.000 1.065 235 L CA -0.867 53.849 54.840 -0.207 0.000 0.806 235 L CB 1.002 42.863 42.059 -0.330 0.000 1.175 235 L HN 0.341 nan 8.230 nan 0.000 0.431 236 L N 4.132 125.251 121.223 -0.173 0.000 2.381 236 L HA 0.449 4.796 4.340 0.011 0.000 0.274 236 L C -0.470 176.269 176.870 -0.218 0.000 0.988 236 L CA -0.291 54.375 54.840 -0.291 0.000 0.824 236 L CB 1.607 43.388 42.059 -0.462 0.000 1.263 236 L HN 0.447 nan 8.230 nan 0.000 0.410 237 N N 3.310 121.885 118.700 -0.209 0.000 2.439 237 N HA 0.301 5.048 4.740 0.011 0.000 0.243 237 N C 0.581 175.883 175.510 -0.347 0.000 1.088 237 N CA 0.352 53.307 53.050 -0.160 0.000 0.940 237 N CB 1.271 39.710 38.487 -0.081 0.000 1.180 237 N HN 0.857 nan 8.380 nan 0.000 0.505 238 G N 2.354 110.965 108.800 -0.316 0.000 3.448 238 G HA2 0.081 4.048 3.960 0.011 0.000 0.261 238 G HA3 0.081 4.048 3.960 0.011 0.000 0.261 238 G C 0.388 175.237 174.900 -0.085 0.000 1.173 238 G CA -0.223 44.679 45.100 -0.330 0.000 0.835 238 G HN 0.566 nan 8.290 nan 0.000 0.534 239 C N 0.263 119.525 119.300 -0.063 0.000 2.657 239 C HA 0.173 4.640 4.460 0.011 0.000 0.404 239 C C 1.850 176.891 174.990 0.085 0.000 1.291 239 C CA -0.428 58.591 59.018 0.002 0.000 2.218 239 C CB 0.878 28.577 27.740 -0.069 0.000 2.687 239 C HN 0.490 nan 8.230 nan 0.000 0.634 240 N N 0.782 119.578 118.700 0.160 0.000 2.142 240 N HA -0.023 4.724 4.740 0.011 0.000 0.186 240 N C 1.238 176.840 175.510 0.153 0.000 1.023 240 N CA 1.767 54.939 53.050 0.203 0.000 0.852 240 N CB -0.049 38.650 38.487 0.353 0.000 0.998 240 N HN 0.826 nan 8.380 nan 0.000 0.424 241 A N -1.180 121.700 122.820 0.099 0.000 2.480 241 A HA 0.211 4.538 4.320 0.011 0.000 0.191 241 A C 0.618 178.166 177.584 -0.059 0.000 1.503 241 A CA -0.382 51.673 52.037 0.030 0.000 1.110 241 A CB 0.330 19.367 19.000 0.062 0.000 1.401 241 A HN 0.091 nan 8.150 nan 0.000 0.533 242 R N 1.998 122.435 120.500 -0.105 0.000 2.234 242 R HA 0.413 4.759 4.340 0.011 0.000 0.324 242 R C -0.034 176.149 176.300 -0.195 0.000 1.054 242 R CA 0.506 56.472 56.100 -0.223 0.000 0.912 242 R CB 0.564 30.664 30.300 -0.333 0.000 1.030 242 R HN 0.409 nan 8.270 nan 0.000 0.455 243 S N 4.598 120.183 115.700 -0.191 0.000 2.585 243 S HA 0.320 4.797 4.470 0.011 0.000 0.273 243 S C 0.153 174.609 174.600 -0.240 0.000 1.339 243 S CA -0.661 57.439 58.200 -0.166 0.000 1.028 243 S CB 0.967 64.097 63.200 -0.116 0.000 0.906 243 S HN 0.521 nan 8.310 nan 0.000 0.528 244 L N 1.363 122.434 121.223 -0.252 0.000 2.279 244 L HA 0.638 4.984 4.340 0.011 0.000 0.262 244 L C -0.349 176.289 176.870 -0.387 0.000 1.019 244 L CA -0.945 53.649 54.840 -0.410 0.000 0.823 244 L CB 1.694 43.381 42.059 -0.621 0.000 1.358 244 L HN 0.726 nan 8.230 nan 0.000 0.432 245 N N 0.798 119.214 118.700 -0.474 0.000 2.621 245 N HA 0.328 5.074 4.740 0.011 0.000 0.271 245 N C -1.433 173.902 175.510 -0.291 0.000 1.181 245 N CA -0.358 52.515 53.050 -0.296 0.000 0.805 245 N CB 0.597 38.986 38.487 -0.162 0.000 1.351 245 N HN 0.232 nan 8.380 nan 0.000 0.539 246 F N 1.830 121.752 119.950 -0.045 0.000 2.429 246 F HA 0.692 5.226 4.527 0.011 0.000 0.348 246 F C 1.203 176.977 175.800 -0.043 0.000 1.109 246 F CA 0.110 58.090 58.000 -0.033 0.000 1.232 246 F CB 1.156 40.139 39.000 -0.029 0.000 1.157 246 F HN 0.489 nan 8.300 nan 0.000 0.564 247 A N 0.681 123.617 122.820 0.192 0.000 2.536 247 A HA 0.749 5.075 4.320 0.011 0.000 0.293 247 A C -0.738 176.923 177.584 0.128 0.000 1.119 247 A CA -0.497 51.598 52.037 0.097 0.000 0.654 247 A CB 1.027 20.050 19.000 0.038 0.000 1.291 247 A HN 0.698 nan 8.150 nan 0.000 0.439 248 T N -1.822 112.786 114.554 0.091 0.000 2.918 248 T HA 0.540 4.896 4.350 0.011 0.000 0.286 248 T C 1.090 175.854 174.700 0.108 0.000 1.026 248 T CA 0.299 62.485 62.100 0.143 0.000 1.031 248 T CB 1.393 70.303 68.868 0.069 0.000 1.046 248 T HN 1.666 nan 8.240 nan 0.000 0.479 249 S N 0.703 116.503 115.700 0.166 0.000 2.423 249 S HA -0.125 4.352 4.470 0.011 0.000 0.231 249 S C 1.103 175.745 174.600 0.070 0.000 1.014 249 S CA 1.099 59.366 58.200 0.112 0.000 0.965 249 S CB -0.616 62.669 63.200 0.141 0.000 0.785 249 S HN 0.915 nan 8.310 nan 0.000 0.495 250 D N 0.747 121.180 120.400 0.055 0.000 2.402 250 D HA 0.126 4.772 4.640 0.011 0.000 0.216 250 D C 0.033 176.311 176.300 -0.037 0.000 1.128 250 D CA -0.250 53.752 54.000 0.004 0.000 0.833 250 D CB -0.943 39.859 40.800 0.004 0.000 0.971 250 D HN 0.331 nan 8.370 nan 0.000 0.503 251 N N 0.741 119.419 118.700 -0.036 0.000 2.800 251 N HA -0.214 4.532 4.740 0.011 0.000 0.250 251 N C -0.222 175.238 175.510 -0.084 0.000 1.078 251 N CA 0.790 53.810 53.050 -0.051 0.000 0.804 251 N CB -1.743 36.721 38.487 -0.039 0.000 1.135 251 N HN 0.649 nan 8.380 nan 0.000 0.565 252 R N 0.993 121.415 120.500 -0.131 0.000 2.590 252 R HA 0.330 4.676 4.340 0.011 0.000 0.274 252 R C -2.349 173.875 176.300 -0.128 0.000 1.061 252 R CA -0.809 55.200 56.100 -0.151 0.000 1.081 252 R CB 0.113 30.249 30.300 -0.273 0.000 0.984 252 R HN -0.058 nan 8.270 nan 0.000 0.448 253 P HA 0.062 nan 4.420 nan 0.000 0.272 253 P C -0.660 176.522 177.300 -0.196 0.000 1.230 253 P CA -0.205 62.763 63.100 -0.220 0.000 0.788 253 P CB 0.716 32.189 31.700 -0.380 0.000 0.949 254 L N 2.050 123.123 121.223 -0.250 0.000 2.307 254 L HA 0.368 4.714 4.340 0.011 0.000 0.284 254 L C -0.244 176.444 176.870 -0.303 0.000 1.023 254 L CA -0.876 53.873 54.840 -0.152 0.000 0.810 254 L CB 0.697 42.695 42.059 -0.102 0.000 1.231 254 L HN 0.326 nan 8.230 nan 0.000 0.423 255 Y N 2.224 122.492 120.300 -0.054 0.000 2.434 255 Y HA 0.300 4.860 4.550 0.016 0.000 0.341 255 Y C 0.184 176.023 175.900 -0.101 0.000 0.965 255 Y CA -0.775 57.265 58.100 -0.101 0.000 1.205 255 Y CB 1.213 39.566 38.460 -0.177 0.000 1.121 255 Y HN 0.192 nan 8.280 nan 0.000 0.507 256 V N 5.955 125.870 119.914 0.001 0.000 2.508 256 V HA 0.012 4.139 4.120 0.011 0.000 0.281 256 V C 1.091 177.226 176.094 0.069 0.000 1.041 256 V CA 0.196 62.508 62.300 0.020 0.000 1.016 256 V CB 0.375 32.182 31.823 -0.027 0.000 0.984 256 V HN 0.875 nan 8.190 nan 0.000 0.478 257 I N 1.683 122.299 120.570 0.078 0.000 4.288 257 I HA 0.774 4.951 4.170 0.011 0.000 0.331 257 I C 0.635 176.812 176.117 0.101 0.000 1.322 257 I CA 0.147 61.484 61.300 0.062 0.000 1.149 257 I CB 0.537 38.540 38.000 0.006 0.000 1.112 257 I HN 0.539 nan 8.210 nan 0.000 0.403 258 A N 0.846 123.758 122.820 0.153 0.000 2.604 258 A HA 0.776 5.103 4.320 0.011 0.000 0.295 258 A C -0.361 177.353 177.584 0.217 0.000 1.067 258 A CA 0.039 52.169 52.037 0.156 0.000 0.683 258 A CB 1.206 20.267 19.000 0.101 0.000 1.281 258 A HN 0.321 nan 8.150 nan 0.000 0.407 259 S N -0.058 115.712 115.700 0.117 0.000 2.795 259 S HA 0.542 5.019 4.470 0.011 0.000 0.308 259 S C 0.201 174.708 174.600 -0.155 0.000 1.098 259 S CA -0.032 58.099 58.200 -0.116 0.000 0.934 259 S CB 0.505 63.688 63.200 -0.029 0.000 1.300 259 S HN 0.539 nan 8.310 nan 0.000 0.566 260 D N 1.273 121.522 120.400 -0.251 0.000 2.157 260 D HA -0.075 4.572 4.640 0.011 0.000 0.191 260 D C 1.656 177.942 176.300 -0.024 0.000 1.004 260 D CA 2.031 55.948 54.000 -0.137 0.000 0.854 260 D CB -0.850 39.886 40.800 -0.107 0.000 0.936 260 D HN 0.766 nan 8.370 nan 0.000 0.446 261 G N -1.133 107.683 108.800 0.026 0.000 3.126 261 G HA2 0.462 4.428 3.960 0.011 0.000 0.224 261 G HA3 0.462 4.428 3.960 0.011 0.000 0.224 261 G C 0.658 175.585 174.900 0.046 0.000 1.142 261 G CA 0.479 45.605 45.100 0.044 0.000 0.759 261 G HN 0.648 nan 8.290 nan 0.000 0.550 262 G N -0.484 108.371 108.800 0.092 0.000 2.302 262 G HA2 0.041 4.008 3.960 0.011 0.000 0.276 262 G HA3 0.041 4.008 3.960 0.011 0.000 0.276 262 G C -0.689 174.297 174.900 0.143 0.000 1.316 262 G CA -1.014 44.140 45.100 0.090 0.000 0.988 262 G HN 0.362 nan 8.290 nan 0.000 0.479 263 L N 0.935 122.235 121.223 0.130 0.000 2.514 263 L HA 0.289 4.635 4.340 0.011 0.000 0.280 263 L C 1.102 178.067 176.870 0.159 0.000 1.223 263 L CA -0.203 54.712 54.840 0.125 0.000 0.864 263 L CB 0.109 42.223 42.059 0.092 0.000 1.118 263 L HN 0.412 nan 8.230 nan 0.000 0.494 264 L N 4.407 125.703 121.223 0.123 0.000 2.466 264 L HA 0.173 4.519 4.340 0.011 0.000 0.257 264 L C -1.109 175.806 176.870 0.076 0.000 1.189 264 L CA -1.471 53.428 54.840 0.098 0.000 0.813 264 L CB 0.260 42.378 42.059 0.098 0.000 1.118 264 L HN 0.484 nan 8.230 nan 0.000 0.471 265 P HA -0.064 nan 4.420 nan 0.000 0.217 265 P C -0.159 177.162 177.300 0.034 0.000 1.151 265 P CA 1.294 64.420 63.100 0.044 0.000 0.828 265 P CB 0.443 32.158 31.700 0.026 0.000 0.788 266 E N -1.064 119.156 120.200 0.034 0.000 2.383 266 E HA 0.407 4.764 4.350 0.011 0.000 0.275 266 E C -2.826 173.795 176.600 0.034 0.000 0.918 266 E CA -2.727 53.689 56.400 0.026 0.000 0.764 266 E CB 1.740 31.455 29.700 0.024 0.000 1.252 266 E HN -0.099 nan 8.360 nan 0.000 0.449 267 P HA 0.036 nan 4.420 nan 0.000 0.269 267 P C -0.987 176.358 177.300 0.075 0.000 1.209 267 P CA -0.146 62.983 63.100 0.047 0.000 0.776 267 P CB 0.494 32.206 31.700 0.021 0.000 0.876 268 V N 3.659 123.615 119.914 0.069 0.000 2.376 268 V HA 0.246 4.373 4.120 0.011 0.000 0.287 268 V C 0.391 176.456 176.094 -0.048 0.000 1.015 268 V CA -0.750 61.568 62.300 0.031 0.000 0.834 268 V CB 1.197 33.047 31.823 0.045 0.000 1.001 268 V HN 0.441 nan 8.190 nan 0.000 0.428 269 K N 4.496 124.846 120.400 -0.083 0.000 2.379 269 K HA 0.527 4.853 4.320 0.011 0.000 0.284 269 K C -0.504 175.934 176.600 -0.270 0.000 1.044 269 K CA -0.182 55.920 56.287 -0.309 0.000 0.974 269 K CB 1.024 33.356 32.500 -0.280 0.000 0.962 269 K HN 0.662 nan 8.250 nan 0.000 0.474 270 V N 0.805 120.520 119.914 -0.332 0.000 2.962 270 V HA 0.392 4.519 4.120 0.011 0.000 0.313 270 V C 0.438 176.388 176.094 -0.238 0.000 1.099 270 V CA -0.321 61.814 62.300 -0.276 0.000 0.971 270 V CB 1.791 33.398 31.823 -0.360 0.000 1.028 270 V HN 0.811 nan 8.190 nan 0.000 0.430 271 S N 0.560 116.156 115.700 -0.174 0.000 2.503 271 S HA 0.277 4.753 4.470 0.011 0.000 0.215 271 S C 0.329 174.868 174.600 -0.102 0.000 1.003 271 S CA 0.437 58.560 58.200 -0.129 0.000 0.910 271 S CB -0.438 62.705 63.200 -0.096 0.000 0.790 271 S HN 1.169 nan 8.310 nan 0.000 0.514 272 E N -0.066 120.062 120.200 -0.120 0.000 2.412 272 E HA 0.628 4.985 4.350 0.011 0.000 0.279 272 E C -1.899 174.614 176.600 -0.146 0.000 0.984 272 E CA -1.186 55.159 56.400 -0.091 0.000 0.788 272 E CB 1.302 30.963 29.700 -0.066 0.000 1.277 272 E HN 0.089 nan 8.360 nan 0.000 0.455 273 L N 1.947 123.111 121.223 -0.098 0.000 2.529 273 L HA 0.448 4.795 4.340 0.011 0.000 0.258 273 L C -2.923 173.920 176.870 -0.045 0.000 1.032 273 L CA -1.754 52.993 54.840 -0.155 0.000 0.899 273 L CB 1.457 43.416 42.059 -0.167 0.000 1.174 273 L HN 0.378 nan 8.230 nan 0.000 0.458 274 P HA 0.215 nan 4.420 nan 0.000 0.268 274 P C -1.139 176.225 177.300 0.107 0.000 1.204 274 P CA 0.109 63.211 63.100 0.003 0.000 0.768 274 P CB 0.941 32.656 31.700 0.025 0.000 0.842 275 V N 4.866 124.846 119.914 0.110 0.000 2.525 275 V HA 0.301 4.427 4.120 0.011 0.000 0.299 275 V C 0.327 176.478 176.094 0.095 0.000 1.034 275 V CA -0.625 61.819 62.300 0.241 0.000 0.863 275 V CB 1.431 33.477 31.823 0.373 0.000 0.999 275 V HN 0.377 nan 8.190 nan 0.000 0.423 276 L N 3.412 124.700 121.223 0.109 0.000 2.468 276 L HA 0.520 4.866 4.340 0.011 0.000 0.254 276 L C 0.229 177.097 176.870 -0.004 0.000 1.171 276 L CA -0.815 54.054 54.840 0.049 0.000 0.809 276 L CB 0.660 42.773 42.059 0.091 0.000 1.155 276 L HN 0.489 nan 8.230 nan 0.000 0.473 277 M N 1.235 120.834 119.600 -0.001 0.000 2.269 277 M HA 0.194 4.680 4.480 0.011 0.000 0.350 277 M C 0.966 177.172 176.300 -0.158 0.000 1.429 277 M CA 1.121 56.405 55.300 -0.027 0.000 1.063 277 M CB -0.025 32.635 32.600 0.099 0.000 1.841 277 M HN 0.804 nan 8.290 nan 0.000 0.455 278 G N 1.370 109.982 108.800 -0.314 0.000 2.217 278 G HA2 -0.199 3.768 3.960 0.011 0.000 0.246 278 G HA3 -0.199 3.768 3.960 0.011 0.000 0.246 278 G C 0.092 174.731 174.900 -0.435 0.000 0.990 278 G CA -0.197 44.612 45.100 -0.485 0.000 0.627 278 G HN 0.629 nan 8.290 nan 0.000 0.522 279 E N 0.381 120.412 120.200 -0.282 0.000 2.366 279 E HA 0.584 4.940 4.350 0.011 0.000 0.266 279 E C 0.281 176.696 176.600 -0.309 0.000 1.051 279 E CA -0.211 56.044 56.400 -0.241 0.000 0.884 279 E CB 0.544 30.170 29.700 -0.124 0.000 1.006 279 E HN 0.273 nan 8.360 nan 0.000 0.417 280 R N 1.263 121.546 120.500 -0.360 0.000 2.740 280 R HA 0.546 4.893 4.340 0.011 0.000 0.282 280 R C -1.235 174.791 176.300 -0.456 0.000 0.969 280 R CA -0.468 55.458 56.100 -0.291 0.000 0.918 280 R CB 0.977 31.155 30.300 -0.204 0.000 1.175 280 R HN 0.335 nan 8.270 nan 0.000 0.464 281 F N -0.150 119.788 119.950 -0.021 0.000 2.588 281 F HA 0.430 4.963 4.527 0.010 0.000 0.310 281 F C -0.034 175.750 175.800 -0.027 0.000 1.082 281 F CA -0.789 57.216 58.000 0.007 0.000 0.929 281 F CB 2.302 41.326 39.000 0.039 0.000 1.254 281 F HN 0.306 nan 8.300 nan 0.000 0.455 282 E N 1.888 122.203 120.200 0.191 0.000 2.166 282 E HA 0.627 4.984 4.350 0.011 0.000 0.275 282 E C -1.216 175.437 176.600 0.088 0.000 0.941 282 E CA -0.941 55.516 56.400 0.096 0.000 0.784 282 E CB 2.496 32.239 29.700 0.072 0.000 1.115 282 E HN 0.425 nan 8.360 nan 0.000 0.399 283 V N 0.315 120.252 119.914 0.039 0.000 2.914 283 V HA 0.588 4.715 4.120 0.011 0.000 0.314 283 V C -1.064 175.053 176.094 0.040 0.000 1.084 283 V CA -1.115 61.203 62.300 0.031 0.000 0.963 283 V CB 1.446 33.271 31.823 0.003 0.000 1.025 283 V HN 0.397 nan 8.190 nan 0.000 0.432 284 L N 3.398 124.649 121.223 0.046 0.000 2.325 284 L HA 0.844 5.191 4.340 0.011 0.000 0.278 284 L C -0.100 176.949 176.870 0.298 0.000 1.023 284 L CA -0.174 54.714 54.840 0.080 0.000 0.811 284 L CB 1.637 43.542 42.059 -0.256 0.000 1.249 284 L HN 0.777 nan 8.230 nan 0.000 0.431 285 V N 2.646 122.823 119.914 0.437 0.000 2.841 285 V HA 0.459 4.585 4.120 0.011 0.000 0.310 285 V C -0.627 175.763 176.094 0.492 0.000 1.090 285 V CA -0.601 61.977 62.300 0.464 0.000 0.930 285 V CB 2.151 34.158 31.823 0.306 0.000 1.014 285 V HN 0.872 nan 8.190 nan 0.000 0.425 286 E N 3.658 124.024 120.200 0.277 0.000 2.313 286 E HA 0.529 4.885 4.350 0.011 0.000 0.276 286 E C -1.408 175.190 176.600 -0.004 0.000 1.031 286 E CA -0.389 55.959 56.400 -0.086 0.000 0.857 286 E CB 1.619 31.139 29.700 -0.300 0.000 1.040 286 E HN 0.574 nan 8.360 nan 0.000 0.408 287 V N 5.581 125.499 119.914 0.007 0.000 2.409 287 V HA 0.339 4.465 4.120 0.011 0.000 0.291 287 V C -0.332 175.765 176.094 0.006 0.000 1.020 287 V CA -0.899 61.472 62.300 0.118 0.000 0.848 287 V CB 1.504 33.415 31.823 0.146 0.000 0.990 287 V HN 0.666 nan 8.190 nan 0.000 0.430 288 N N 2.432 121.153 118.700 0.036 0.000 2.284 288 N HA 0.365 5.112 4.740 0.011 0.000 0.300 288 N C -1.140 174.380 175.510 0.016 0.000 1.047 288 N CA -0.752 52.292 53.050 -0.010 0.000 0.821 288 N CB 2.191 40.659 38.487 -0.031 0.000 1.337 288 N HN 0.570 nan 8.380 nan 0.000 0.482 289 D N 1.279 121.676 120.400 -0.005 0.000 2.506 289 D HA 0.023 4.670 4.640 0.011 0.000 0.234 289 D C 0.744 177.048 176.300 0.008 0.000 1.143 289 D CA 0.903 54.902 54.000 -0.001 0.000 0.871 289 D CB 0.191 40.984 40.800 -0.012 0.000 1.190 289 D HN 0.431 nan 8.370 nan 0.000 0.459 290 N N 0.537 119.243 118.700 0.010 0.000 2.878 290 N HA -0.248 4.498 4.740 0.011 0.000 0.247 290 N C -0.171 175.356 175.510 0.028 0.000 1.021 290 N CA 0.814 53.870 53.050 0.011 0.000 0.873 290 N CB -0.948 37.541 38.487 0.003 0.000 1.128 290 N HN 0.435 nan 8.380 nan 0.000 0.571 291 K N 0.865 121.297 120.400 0.054 0.000 2.687 291 K HA 0.322 4.649 4.320 0.011 0.000 0.197 291 K C -2.735 173.966 176.600 0.168 0.000 1.049 291 K CA -1.419 54.922 56.287 0.090 0.000 1.030 291 K CB 1.296 33.843 32.500 0.078 0.000 1.261 291 K HN -0.154 nan 8.250 nan 0.000 0.565 292 P HA 0.124 nan 4.420 nan 0.000 0.269 292 P C -0.942 176.481 177.300 0.205 0.000 1.209 292 P CA -0.060 63.090 63.100 0.083 0.000 0.776 292 P CB 0.282 31.986 31.700 0.006 0.000 0.876 293 F N -1.291 118.682 119.950 0.039 0.000 2.662 293 F HA 0.613 5.147 4.527 0.012 0.000 0.312 293 F C -1.163 174.684 175.800 0.079 0.000 1.113 293 F CA -1.246 56.785 58.000 0.051 0.000 0.951 293 F CB 1.009 40.035 39.000 0.042 0.000 1.344 293 F HN 0.024 nan 8.300 nan 0.000 0.462 294 D N 1.988 122.504 120.400 0.193 0.000 2.185 294 D HA 0.358 5.005 4.640 0.011 0.000 0.247 294 D C -0.886 175.550 176.300 0.228 0.000 1.027 294 D CA -0.293 53.780 54.000 0.122 0.000 0.861 294 D CB 2.691 43.577 40.800 0.143 0.000 1.202 294 D HN 0.622 nan 8.370 nan 0.000 0.453 295 L N 2.820 124.133 121.223 0.151 0.000 2.410 295 L HA 0.235 4.581 4.340 0.011 0.000 0.273 295 L C -0.356 176.616 176.870 0.170 0.000 1.152 295 L CA 0.042 54.999 54.840 0.195 0.000 0.855 295 L CB 0.743 42.883 42.059 0.135 0.000 1.129 295 L HN 0.244 nan 8.230 nan 0.000 0.463 296 V N 1.466 121.493 119.914 0.189 0.000 3.141 296 V HA 0.770 4.897 4.120 0.011 0.000 0.312 296 V C -0.436 175.741 176.094 0.139 0.000 1.157 296 V CA -0.467 61.912 62.300 0.132 0.000 1.041 296 V CB 1.828 33.694 31.823 0.071 0.000 1.071 296 V HN 0.832 nan 8.190 nan 0.000 0.441 297 T N 2.165 116.748 114.554 0.049 0.000 2.807 297 T HA 0.681 5.038 4.350 0.011 0.000 0.279 297 T C -0.674 174.004 174.700 -0.036 0.000 0.993 297 T CA -0.504 61.540 62.100 -0.094 0.000 0.970 297 T CB 0.705 69.423 68.868 -0.251 0.000 0.950 297 T HN 0.743 nan 8.240 nan 0.000 0.441 298 L N 5.683 126.861 121.223 -0.074 0.000 2.379 298 L HA 0.486 4.833 4.340 0.011 0.000 0.269 298 L C -1.991 174.848 176.870 -0.052 0.000 1.084 298 L CA -2.498 52.316 54.840 -0.043 0.000 0.802 298 L CB 0.961 42.993 42.059 -0.046 0.000 1.175 298 L HN 0.482 nan 8.230 nan 0.000 0.448 299 P HA 0.017 nan 4.420 nan 0.000 0.266 299 P C -0.818 176.438 177.300 -0.074 0.000 1.195 299 P CA -0.126 62.951 63.100 -0.038 0.000 0.768 299 P CB 0.610 32.294 31.700 -0.025 0.000 0.838 300 V N -0.267 119.585 119.914 -0.103 0.000 2.881 300 V HA 0.547 4.673 4.120 0.011 0.000 0.316 300 V C 0.028 176.057 176.094 -0.109 0.000 1.070 300 V CA -0.598 61.633 62.300 -0.115 0.000 0.976 300 V CB 2.070 33.802 31.823 -0.152 0.000 1.038 300 V HN 0.325 nan 8.190 nan 0.000 0.446 301 S N 3.271 118.916 115.700 -0.091 0.000 3.681 301 S HA 0.382 4.859 4.470 0.011 0.000 0.203 301 S C -0.228 174.316 174.600 -0.094 0.000 1.408 301 S CA -0.186 57.964 58.200 -0.083 0.000 0.942 301 S CB -0.737 62.429 63.200 -0.057 0.000 1.437 301 S HN 0.842 nan 8.310 nan 0.000 0.482 302 Q N 2.029 121.751 119.800 -0.131 0.000 2.331 302 Q HA 0.474 4.820 4.340 0.011 0.000 0.272 302 Q C -0.767 175.122 176.000 -0.185 0.000 1.062 302 Q CA -0.793 54.921 55.803 -0.148 0.000 0.806 302 Q CB 1.583 30.217 28.738 -0.174 0.000 1.312 302 Q HN 0.546 nan 8.270 nan 0.000 0.431 303 M N 3.089 122.596 119.600 -0.154 0.000 2.284 303 M HA 0.134 4.621 4.480 0.011 0.000 0.351 303 M C 0.968 177.100 176.300 -0.280 0.000 1.443 303 M CA 2.446 57.651 55.300 -0.157 0.000 1.031 303 M CB 0.020 32.570 32.600 -0.083 0.000 1.893 303 M HN 1.003 nan 8.290 nan 0.000 0.456 304 G N 4.161 112.758 108.800 -0.338 0.000 2.234 304 G HA2 -0.239 3.728 3.960 0.011 0.000 0.260 304 G HA3 -0.239 3.728 3.960 0.011 0.000 0.260 304 G C 0.456 174.760 174.900 -0.993 0.000 0.987 304 G CA 0.462 45.176 45.100 -0.644 0.000 0.625 304 G HN 0.623 nan 8.290 nan 0.000 0.532 305 M N 0.331 119.529 119.600 -0.670 0.000 2.428 305 M HA 0.530 5.017 4.480 0.011 0.000 0.239 305 M C 1.857 177.939 176.300 -0.364 0.000 1.121 305 M CA 0.807 55.733 55.300 -0.623 0.000 1.019 305 M CB 0.122 32.424 32.600 -0.496 0.000 1.485 305 M HN 0.777 nan 8.290 nan 0.000 0.484 306 A N 0.579 123.243 122.820 -0.261 0.000 2.630 306 A HA 0.397 4.723 4.320 0.011 0.000 0.290 306 A C 0.405 177.935 177.584 -0.089 0.000 1.267 306 A CA -0.343 51.624 52.037 -0.116 0.000 0.950 306 A CB 0.079 19.021 19.000 -0.098 0.000 1.144 306 A HN 0.147 nan 8.150 nan 0.000 0.527 307 I N 1.146 121.634 120.570 -0.136 0.000 2.519 307 I HA 0.284 4.461 4.170 0.011 0.000 0.287 307 I C 1.230 177.356 176.117 0.016 0.000 1.047 307 I CA -0.554 60.686 61.300 -0.100 0.000 1.381 307 I CB 0.513 38.357 38.000 -0.261 0.000 1.417 307 I HN 0.368 nan 8.210 nan 0.000 0.540 308 A N 8.849 131.670 122.820 0.002 0.000 2.603 308 A HA 0.089 4.416 4.320 0.011 0.000 0.235 308 A C -1.332 176.240 177.584 -0.019 0.000 1.035 308 A CA -0.328 51.700 52.037 -0.017 0.000 0.755 308 A CB -0.679 18.314 19.000 -0.012 0.000 0.954 308 A HN 0.689 nan 8.150 nan 0.000 0.511 309 P HA 0.097 nan 4.420 nan 0.000 0.253 309 P C 0.143 177.275 177.300 -0.281 0.000 1.260 309 P CA 0.554 63.498 63.100 -0.261 0.000 0.800 309 P CB 0.001 31.506 31.700 -0.325 0.000 1.162 310 F N 1.258 121.217 119.950 0.015 0.000 2.732 310 F HA 0.036 4.570 4.527 0.011 0.000 0.303 310 F C 1.825 177.583 175.800 -0.070 0.000 1.110 310 F CA 0.082 58.062 58.000 -0.034 0.000 1.355 310 F CB -0.420 38.504 39.000 -0.126 0.000 1.081 310 F HN -0.045 nan 8.300 nan 0.000 0.565 311 D N -0.027 120.403 120.400 0.050 0.000 2.310 311 D HA -0.111 4.536 4.640 0.011 0.000 0.212 311 D C 0.424 176.720 176.300 -0.007 0.000 0.965 311 D CA 0.825 54.828 54.000 0.004 0.000 0.879 311 D CB 0.071 40.862 40.800 -0.015 0.000 0.921 311 D HN 0.218 nan 8.370 nan 0.000 0.510 312 K N 0.008 120.401 120.400 -0.011 0.000 2.395 312 K HA 0.464 4.790 4.320 0.011 0.000 0.245 312 K C -2.837 173.759 176.600 -0.006 0.000 1.017 312 K CA -2.240 54.033 56.287 -0.023 0.000 0.852 312 K CB 1.614 34.083 32.500 -0.052 0.000 1.311 312 K HN -0.207 nan 8.250 nan 0.000 0.452 313 P HA -0.039 nan 4.420 nan 0.000 0.264 313 P C -1.193 176.104 177.300 -0.005 0.000 1.183 313 P CA 0.519 63.620 63.100 0.002 0.000 0.763 313 P CB 0.194 31.888 31.700 -0.011 0.000 0.807 314 H N 3.660 122.679 119.070 -0.084 0.000 2.609 314 H HA 0.392 4.954 4.556 0.011 0.000 0.344 314 H C -2.376 172.856 175.328 -0.159 0.000 1.040 314 H CA -2.551 53.406 56.048 -0.151 0.000 1.216 314 H CB 1.462 31.125 29.762 -0.165 0.000 1.529 314 H HN 0.273 nan 8.280 nan 0.000 0.519 315 P HA -0.056 nan 4.420 nan 0.000 0.271 315 P C -0.059 177.165 177.300 -0.127 0.000 1.218 315 P CA -0.011 62.898 63.100 -0.319 0.000 0.780 315 P CB 2.246 33.307 31.700 -1.065 0.000 0.901 316 V N 2.462 122.363 119.914 -0.022 0.000 2.911 316 V HA 0.205 4.332 4.120 0.011 0.000 0.237 316 V C 0.980 177.162 176.094 0.148 0.000 1.156 316 V CA 1.232 63.596 62.300 0.106 0.000 1.180 316 V CB -0.233 31.716 31.823 0.209 0.000 0.932 316 V HN 0.677 nan 8.190 nan 0.000 0.483 317 M N -0.247 119.454 119.600 0.169 0.000 2.562 317 M HA 0.663 5.149 4.480 0.011 0.000 0.281 317 M C -1.316 175.116 176.300 0.220 0.000 1.195 317 M CA -0.770 54.681 55.300 0.251 0.000 0.888 317 M CB 2.283 34.958 32.600 0.125 0.000 1.731 317 M HN 0.007 nan 8.290 nan 0.000 0.493 318 R N 2.292 122.908 120.500 0.194 0.000 2.254 318 R HA 0.710 5.056 4.340 0.011 0.000 0.318 318 R C -1.967 174.260 176.300 -0.123 0.000 1.031 318 R CA -0.121 55.994 56.100 0.026 0.000 0.905 318 R CB 0.542 30.815 30.300 -0.045 0.000 1.050 318 R HN 0.766 nan 8.270 nan 0.000 0.456 319 I N 3.773 124.139 120.570 -0.339 0.000 2.315 319 I HA 0.246 4.422 4.170 0.011 0.000 0.291 319 I C -0.264 175.666 176.117 -0.311 0.000 1.006 319 I CA -0.219 60.835 61.300 -0.410 0.000 1.265 319 I CB 1.577 39.073 38.000 -0.839 0.000 1.387 319 I HN 0.526 nan 8.210 nan 0.000 0.475 320 Q N 8.840 128.529 119.800 -0.185 0.000 2.400 320 Q HA 0.489 4.836 4.340 0.011 0.000 0.255 320 Q C -2.574 173.368 176.000 -0.097 0.000 1.008 320 Q CA -2.087 53.641 55.803 -0.126 0.000 0.841 320 Q CB 1.361 30.026 28.738 -0.121 0.000 1.220 320 Q HN 0.252 nan 8.270 nan 0.000 0.474 321 P HA 0.080 nan 4.420 nan 0.000 0.268 321 P C -0.813 176.466 177.300 -0.035 0.000 1.204 321 P CA 0.007 63.097 63.100 -0.017 0.000 0.768 321 P CB 0.565 32.281 31.700 0.026 0.000 0.842 322 I N 2.139 122.687 120.570 -0.038 0.000 2.441 322 I HA 0.334 4.511 4.170 0.011 0.000 0.295 322 I C 0.712 176.815 176.117 -0.025 0.000 0.994 322 I CA -1.294 59.982 61.300 -0.039 0.000 1.144 322 I CB 1.346 39.314 38.000 -0.053 0.000 1.314 322 I HN 0.310 nan 8.210 nan 0.000 0.445 323 A N 7.736 130.543 122.820 -0.022 0.000 3.135 323 A HA 0.545 4.872 4.320 0.011 0.000 0.253 323 A C 0.112 177.687 177.584 -0.016 0.000 1.638 323 A CA -0.012 52.014 52.037 -0.018 0.000 1.295 323 A CB -0.820 18.169 19.000 -0.017 0.000 1.106 323 A HN 0.580 nan 8.150 nan 0.000 0.648 324 I N -0.066 120.495 120.570 -0.015 0.000 2.498 324 I HA 0.214 4.391 4.170 0.011 0.000 0.290 324 I C 0.380 176.493 176.117 -0.007 0.000 1.032 324 I CA -0.575 60.720 61.300 -0.009 0.000 1.073 324 I CB 2.259 40.255 38.000 -0.007 0.000 1.251 324 I HN 0.244 nan 8.210 nan 0.000 0.426 325 S N 4.710 120.407 115.700 -0.005 0.000 2.531 325 S HA 0.532 5.009 4.470 0.011 0.000 0.279 325 S C 0.076 174.682 174.600 0.009 0.000 1.305 325 S CA -0.579 57.618 58.200 -0.005 0.000 1.058 325 S CB 0.518 63.714 63.200 -0.006 0.000 0.899 325 S HN 0.626 nan 8.310 nan 0.000 0.493 326 A N 4.057 126.885 122.820 0.014 0.000 2.363 326 A HA 0.477 4.803 4.320 0.011 0.000 0.270 326 A C 1.133 178.750 177.584 0.055 0.000 1.121 326 A CA -0.322 51.741 52.037 0.043 0.000 0.800 326 A CB 0.375 19.411 19.000 0.060 0.000 1.052 326 A HN 1.061 nan 8.150 nan 0.000 0.493 327 S N 1.918 117.659 115.700 0.068 0.000 2.558 327 S HA 0.179 4.656 4.470 0.011 0.000 0.217 327 S C 1.049 175.710 174.600 0.102 0.000 0.975 327 S CA 0.207 58.449 58.200 0.071 0.000 0.912 327 S CB -0.209 63.026 63.200 0.058 0.000 0.776 327 S HN 1.128 nan 8.310 nan 0.000 0.526 328 G N 1.023 109.906 108.800 0.140 0.000 2.527 328 G HA2 0.577 4.543 3.960 0.011 0.000 0.248 328 G HA3 0.577 4.543 3.960 0.011 0.000 0.248 328 G C -0.331 174.711 174.900 0.237 0.000 1.231 328 G CA -0.164 45.033 45.100 0.161 0.000 0.838 328 G HN 0.546 nan 8.290 nan 0.000 0.570 329 A N 0.549 123.448 122.820 0.132 0.000 2.330 329 A HA 0.686 5.012 4.320 0.011 0.000 0.329 329 A C -0.811 176.677 177.584 -0.161 0.000 1.135 329 A CA -0.680 51.415 52.037 0.096 0.000 0.817 329 A CB 1.771 20.802 19.000 0.053 0.000 1.269 329 A HN 1.004 nan 8.150 nan 0.000 0.469 330 L N 2.717 123.749 121.223 -0.319 0.000 2.321 330 L HA 0.514 4.861 4.340 0.011 0.000 0.272 330 L C -2.322 174.407 176.870 -0.236 0.000 1.050 330 L CA -1.632 52.895 54.840 -0.521 0.000 0.893 330 L CB 0.546 41.973 42.059 -1.054 0.000 1.272 330 L HN 0.409 nan 8.230 nan 0.000 0.435 331 P HA 0.238 nan 4.420 nan 0.000 0.271 331 P C -0.060 177.197 177.300 -0.070 0.000 1.218 331 P CA -0.259 62.796 63.100 -0.075 0.000 0.780 331 P CB 0.807 32.479 31.700 -0.048 0.000 0.901 332 D N -0.361 120.016 120.400 -0.037 0.000 2.178 332 D HA -0.052 4.594 4.640 0.011 0.000 0.201 332 D C 0.159 176.453 176.300 -0.011 0.000 0.980 332 D CA 1.523 55.510 54.000 -0.022 0.000 0.842 332 D CB -0.084 40.713 40.800 -0.005 0.000 0.948 332 D HN 0.340 nan 8.370 nan 0.000 0.472 333 T N 0.355 114.905 114.554 -0.008 0.000 2.812 333 T HA 0.427 4.783 4.350 0.011 0.000 0.282 333 T C 1.239 175.940 174.700 0.002 0.000 0.990 333 T CA -0.511 61.591 62.100 0.003 0.000 0.960 333 T CB 2.088 70.962 68.868 0.009 0.000 0.948 333 T HN -0.154 nan 8.240 nan 0.000 0.438 334 L N 1.759 122.989 121.223 0.011 0.000 2.362 334 L HA 0.316 4.663 4.340 0.011 0.000 0.204 334 L C 1.072 177.962 176.870 0.033 0.000 1.060 334 L CA 0.057 54.907 54.840 0.016 0.000 0.827 334 L CB 0.224 42.296 42.059 0.021 0.000 1.027 334 L HN 0.756 nan 8.230 nan 0.000 0.474 335 S N -2.476 113.251 115.700 0.045 0.000 2.636 335 S HA 0.320 4.796 4.470 0.011 0.000 0.266 335 S C -0.890 173.749 174.600 0.065 0.000 1.147 335 S CA -0.741 57.496 58.200 0.062 0.000 0.815 335 S CB 1.747 65.002 63.200 0.091 0.000 1.119 335 S HN -0.105 nan 8.310 nan 0.000 0.470 336 S N 0.338 116.085 115.700 0.079 0.000 2.442 336 S HA 0.658 5.134 4.470 0.011 0.000 0.297 336 S C -1.054 173.614 174.600 0.113 0.000 1.131 336 S CA -0.625 57.621 58.200 0.077 0.000 1.092 336 S CB 0.239 63.480 63.200 0.069 0.000 0.998 336 S HN 0.821 nan 8.310 nan 0.000 0.478 337 L N 8.040 129.309 121.223 0.077 0.000 2.280 337 L HA 0.651 4.998 4.340 0.011 0.000 0.287 337 L C -2.138 174.748 176.870 0.026 0.000 1.023 337 L CA -1.543 53.330 54.840 0.055 0.000 0.819 337 L CB 0.940 42.978 42.059 -0.034 0.000 1.212 337 L HN 0.484 nan 8.230 nan 0.000 0.420 338 P HA 0.331 nan 4.420 nan 0.000 0.272 338 P C -0.774 176.508 177.300 -0.030 0.000 1.223 338 P CA -0.498 62.629 63.100 0.046 0.000 0.784 338 P CB 0.765 32.539 31.700 0.123 0.000 0.923 339 A N 2.574 125.380 122.820 -0.023 0.000 2.406 339 A HA 0.224 4.550 4.320 0.011 0.000 0.243 339 A C 0.166 177.698 177.584 -0.087 0.000 1.082 339 A CA -0.387 51.617 52.037 -0.054 0.000 0.786 339 A CB -0.298 18.683 19.000 -0.033 0.000 1.029 339 A HN 0.515 nan 8.150 nan 0.000 0.495 340 L N 2.691 123.845 121.223 -0.116 0.000 2.490 340 L HA 0.234 4.581 4.340 0.011 0.000 0.274 340 L C -1.199 175.590 176.870 -0.135 0.000 1.201 340 L CA -0.836 53.911 54.840 -0.156 0.000 0.869 340 L CB -0.537 41.439 42.059 -0.139 0.000 1.123 340 L HN 0.626 nan 8.230 nan 0.000 0.484 341 P HA 0.185 nan 4.420 nan 0.000 0.282 341 P C -0.560 176.675 177.300 -0.109 0.000 1.287 341 P CA -0.664 62.356 63.100 -0.132 0.000 0.792 341 P CB 0.701 32.292 31.700 -0.181 0.000 1.163 342 S N -0.551 115.116 115.700 -0.055 0.000 2.572 342 S HA 0.076 4.552 4.470 0.011 0.000 0.279 342 S C 1.089 175.665 174.600 -0.040 0.000 1.341 342 S CA -0.478 57.699 58.200 -0.037 0.000 1.043 342 S CB -0.392 62.802 63.200 -0.010 0.000 0.887 342 S HN 0.267 nan 8.310 nan 0.000 0.516 343 L N 2.701 123.904 121.223 -0.033 0.000 2.567 343 L HA 0.380 4.727 4.340 0.011 0.000 0.225 343 L C 0.920 177.789 176.870 -0.002 0.000 1.119 343 L CA 0.527 55.353 54.840 -0.024 0.000 0.871 343 L CB -1.199 40.842 42.059 -0.030 0.000 1.036 343 L HN 0.706 nan 8.230 nan 0.000 0.459 344 E N -0.044 120.157 120.200 0.002 0.000 2.344 344 E HA 0.391 4.748 4.350 0.011 0.000 0.270 344 E C 1.339 177.951 176.600 0.021 0.000 1.021 344 E CA 0.820 57.225 56.400 0.009 0.000 0.887 344 E CB 0.322 30.026 29.700 0.007 0.000 0.997 344 E HN 0.289 nan 8.360 nan 0.000 0.429 345 G N 3.765 112.578 108.800 0.022 0.000 2.225 345 G HA2 -0.274 3.692 3.960 0.011 0.000 0.254 345 G HA3 -0.274 3.692 3.960 0.011 0.000 0.254 345 G C 0.140 175.066 174.900 0.043 0.000 0.988 345 G CA 0.258 45.376 45.100 0.030 0.000 0.625 345 G HN 0.483 nan 8.290 nan 0.000 0.527 346 L N 2.050 123.303 121.223 0.049 0.000 2.426 346 L HA 0.363 4.709 4.340 0.011 0.000 0.271 346 L C 1.069 177.975 176.870 0.060 0.000 1.169 346 L CA -0.373 54.511 54.840 0.074 0.000 0.836 346 L CB 0.539 42.651 42.059 0.088 0.000 1.112 346 L HN 0.091 nan 8.230 nan 0.000 0.465 347 T N 2.340 116.938 114.554 0.074 0.000 2.908 347 T HA 0.135 4.492 4.350 0.011 0.000 0.301 347 T C 0.135 174.858 174.700 0.037 0.000 1.019 347 T CA -0.277 61.850 62.100 0.046 0.000 1.152 347 T CB 0.612 69.516 68.868 0.061 0.000 0.966 347 T HN 0.255 nan 8.240 nan 0.000 0.540 348 V N 5.724 125.621 119.914 -0.027 0.000 2.398 348 V HA 0.451 4.578 4.120 0.011 0.000 0.286 348 V C 0.333 176.310 176.094 -0.194 0.000 1.026 348 V CA -0.733 61.529 62.300 -0.062 0.000 0.868 348 V CB 1.394 33.183 31.823 -0.056 0.000 0.982 348 V HN 0.731 nan 8.190 nan 0.000 0.443 349 R N 3.992 124.299 120.500 -0.321 0.000 2.439 349 R HA 0.546 4.893 4.340 0.011 0.000 0.310 349 R C -1.021 175.001 176.300 -0.464 0.000 0.955 349 R CA -0.823 54.910 56.100 -0.612 0.000 0.853 349 R CB 2.312 31.829 30.300 -1.306 0.000 1.171 349 R HN 0.649 nan 8.270 nan 0.000 0.449 350 K N 3.392 123.583 120.400 -0.348 0.000 2.185 350 K HA 0.442 4.768 4.320 0.011 0.000 0.269 350 K C -0.823 175.647 176.600 -0.218 0.000 0.987 350 K CA -0.818 55.334 56.287 -0.226 0.000 0.865 350 K CB 1.313 33.723 32.500 -0.150 0.000 1.090 350 K HN 0.126 nan 8.250 nan 0.000 0.450 351 L N 2.866 123.975 121.223 -0.190 0.000 2.388 351 L HA 0.222 4.569 4.340 0.011 0.000 0.267 351 L C -0.627 176.152 176.870 -0.152 0.000 0.995 351 L CA -0.442 54.305 54.840 -0.155 0.000 0.864 351 L CB 1.388 43.335 42.059 -0.186 0.000 1.216 351 L HN 0.536 nan 8.230 nan 0.000 0.430 352 Q N 3.382 123.126 119.800 -0.093 0.000 2.349 352 Q HA 0.515 4.861 4.340 0.011 0.000 0.254 352 Q C -1.027 174.931 176.000 -0.070 0.000 0.980 352 Q CA -0.013 55.743 55.803 -0.080 0.000 0.924 352 Q CB 0.725 29.433 28.738 -0.050 0.000 1.209 352 Q HN 0.558 nan 8.270 nan 0.000 0.445 353 L N 2.888 124.045 121.223 -0.111 0.000 2.397 353 L HA 0.540 4.886 4.340 0.011 0.000 0.271 353 L C 0.169 176.980 176.870 -0.098 0.000 1.148 353 L CA -0.395 54.367 54.840 -0.130 0.000 0.825 353 L CB 0.776 42.663 42.059 -0.286 0.000 1.117 353 L HN 0.838 nan 8.230 nan 0.000 0.456 354 S N 2.509 118.165 115.700 -0.073 0.000 2.570 354 S HA 0.773 5.250 4.470 0.011 0.000 0.270 354 S C -0.987 173.598 174.600 -0.025 0.000 1.149 354 S CA -1.081 57.099 58.200 -0.034 0.000 0.837 354 S CB 2.004 65.201 63.200 -0.004 0.000 1.124 354 S HN 0.520 nan 8.310 nan 0.000 0.465 355 M N 1.907 121.505 119.600 -0.003 0.000 2.395 355 M HA 0.421 4.907 4.480 0.011 0.000 0.307 355 M C -0.947 175.368 176.300 0.025 0.000 1.091 355 M CA -0.627 54.673 55.300 -0.001 0.000 0.919 355 M CB 1.828 34.421 32.600 -0.011 0.000 1.662 355 M HN 0.794 nan 8.290 nan 0.000 0.440 356 D N 3.766 124.190 120.400 0.039 0.000 2.531 356 D HA 0.017 4.664 4.640 0.011 0.000 0.239 356 D C -1.746 174.579 176.300 0.043 0.000 1.144 356 D CA -0.765 53.263 54.000 0.047 0.000 0.869 356 D CB 1.288 42.127 40.800 0.065 0.000 1.160 356 D HN 0.284 nan 8.370 nan 0.000 0.484 357 P HA -0.180 nan 4.420 nan 0.000 0.216 357 P C 1.430 178.752 177.300 0.037 0.000 1.150 357 P CA 1.063 64.184 63.100 0.034 0.000 0.843 357 P CB 0.119 31.836 31.700 0.030 0.000 0.787 358 M N -0.845 118.779 119.600 0.041 0.000 2.086 358 M HA -0.102 4.385 4.480 0.011 0.000 0.261 358 M C 1.914 178.241 176.300 0.045 0.000 1.067 358 M CA 1.620 56.945 55.300 0.043 0.000 1.116 358 M CB -1.343 31.287 32.600 0.049 0.000 1.348 358 M HN -0.155 nan 8.290 nan 0.000 0.407 359 L N -0.579 120.678 121.223 0.057 0.000 2.046 359 L HA -0.244 4.103 4.340 0.011 0.000 0.208 359 L C 1.791 178.683 176.870 0.037 0.000 1.077 359 L CA 2.397 57.270 54.840 0.056 0.000 0.747 359 L CB -1.280 40.829 42.059 0.083 0.000 0.896 359 L HN 0.323 nan 8.230 nan 0.000 0.432 360 D N -0.263 120.162 120.400 0.041 0.000 2.117 360 D HA -0.207 4.439 4.640 0.011 0.000 0.197 360 D C 2.375 178.696 176.300 0.036 0.000 0.987 360 D CA 1.459 55.484 54.000 0.042 0.000 0.829 360 D CB 0.023 40.849 40.800 0.042 0.000 0.961 360 D HN 0.319 nan 8.370 nan 0.000 0.460 361 M N -0.749 118.869 119.600 0.031 0.000 2.099 361 M HA -0.106 4.381 4.480 0.011 0.000 0.262 361 M C 2.471 178.783 176.300 0.020 0.000 1.067 361 M CA 1.031 56.346 55.300 0.026 0.000 1.124 361 M CB -0.372 32.243 32.600 0.024 0.000 1.353 361 M HN 0.089 nan 8.290 nan 0.000 0.410 362 M N -0.144 119.465 119.600 0.016 0.000 2.117 362 M HA -0.115 4.372 4.480 0.011 0.000 0.262 362 M C 2.297 178.593 176.300 -0.007 0.000 1.065 362 M CA 1.817 57.120 55.300 0.004 0.000 1.114 362 M CB -0.857 31.745 32.600 0.003 0.000 1.361 362 M HN 0.434 nan 8.290 nan 0.000 0.408 363 G N -0.139 108.657 108.800 -0.006 0.000 2.402 363 G HA2 -0.167 3.800 3.960 0.011 0.000 0.216 363 G HA3 -0.167 3.800 3.960 0.011 0.000 0.216 363 G C 1.513 176.427 174.900 0.022 0.000 1.162 363 G CA 0.495 45.589 45.100 -0.010 0.000 0.777 363 G HN 0.331 nan 8.290 nan 0.000 0.539 364 M N -0.061 119.559 119.600 0.034 0.000 2.175 364 M HA -0.056 4.431 4.480 0.011 0.000 0.264 364 M C 2.638 178.960 176.300 0.037 0.000 1.063 364 M CA 1.419 56.745 55.300 0.043 0.000 1.119 364 M CB -0.248 32.375 32.600 0.039 0.000 1.377 364 M HN 0.335 nan 8.290 nan 0.000 0.415 365 Q N 0.720 120.533 119.800 0.023 0.000 2.084 365 Q HA -0.183 4.164 4.340 0.011 0.000 0.202 365 Q C 1.988 177.994 176.000 0.009 0.000 0.978 365 Q CA 1.574 57.386 55.803 0.015 0.000 0.844 365 Q CB -0.009 28.734 28.738 0.008 0.000 0.898 365 Q HN 0.510 nan 8.270 nan 0.000 0.426 366 M N -0.081 119.519 119.600 0.001 0.000 2.117 366 M HA -0.169 4.317 4.480 0.011 0.000 0.262 366 M C 2.186 178.486 176.300 -0.000 0.000 1.065 366 M CA 0.922 56.212 55.300 -0.017 0.000 1.114 366 M CB -0.225 32.353 32.600 -0.036 0.000 1.361 366 M HN 0.304 nan 8.290 nan 0.000 0.408 367 L N 0.463 121.721 121.223 0.058 0.000 2.012 367 L HA -0.209 4.137 4.340 0.011 0.000 0.210 367 L C 2.308 179.272 176.870 0.157 0.000 1.073 367 L CA 1.822 56.759 54.840 0.161 0.000 0.748 367 L CB -0.355 41.819 42.059 0.191 0.000 0.891 367 L HN 0.248 nan 8.230 nan 0.000 0.431 368 M N -0.949 118.705 119.600 0.090 0.000 2.175 368 M HA -0.147 4.340 4.480 0.011 0.000 0.264 368 M C 2.193 178.516 176.300 0.037 0.000 1.063 368 M CA 1.404 56.748 55.300 0.073 0.000 1.119 368 M CB -1.236 31.392 32.600 0.046 0.000 1.377 368 M HN 0.337 nan 8.290 nan 0.000 0.415 369 E N 0.148 120.350 120.200 0.004 0.000 2.110 369 E HA -0.214 4.143 4.350 0.011 0.000 0.193 369 E C 2.120 178.676 176.600 -0.074 0.000 0.988 369 E CA 1.216 57.599 56.400 -0.028 0.000 0.804 369 E CB -0.025 29.654 29.700 -0.035 0.000 0.745 369 E HN 0.434 nan 8.360 nan 0.000 0.458 370 K N -0.308 120.005 120.400 -0.145 0.000 2.031 370 K HA -0.113 4.213 4.320 0.011 0.000 0.205 370 K C 1.192 177.585 176.600 -0.345 0.000 1.049 370 K CA 1.210 57.291 56.287 -0.345 0.000 0.939 370 K CB 0.119 32.236 32.500 -0.638 0.000 0.717 370 K HN 0.101 nan 8.250 nan 0.000 0.438 371 Y N -0.501 119.813 120.300 0.024 0.000 2.442 371 Y HA 0.298 4.854 4.550 0.011 0.000 0.250 371 Y C 0.988 176.899 175.900 0.018 0.000 1.113 371 Y CA 0.181 58.298 58.100 0.029 0.000 1.273 371 Y CB 0.921 39.415 38.460 0.055 0.000 1.138 371 Y HN 0.326 nan 8.280 nan 0.000 0.522 372 G N 0.725 109.607 108.800 0.137 0.000 2.642 372 G HA2 -0.301 3.666 3.960 0.011 0.000 0.231 372 G HA3 -0.301 3.666 3.960 0.011 0.000 0.231 372 G C 0.297 175.243 174.900 0.077 0.000 1.338 372 G CA 0.059 45.209 45.100 0.084 0.000 0.883 372 G HN 0.190 nan 8.290 nan 0.000 0.570 373 D N -0.208 120.220 120.400 0.046 0.000 2.221 373 D HA -0.095 4.551 4.640 0.011 0.000 0.204 373 D C 2.274 178.587 176.300 0.021 0.000 0.982 373 D CA 1.712 55.729 54.000 0.028 0.000 0.857 373 D CB -0.081 40.729 40.800 0.017 0.000 0.934 373 D HN 0.463 nan 8.370 nan 0.000 0.475 374 Q N 0.693 120.512 119.800 0.030 0.000 2.291 374 Q HA 0.001 4.347 4.340 0.011 0.000 0.206 374 Q C 1.735 177.719 176.000 -0.027 0.000 0.976 374 Q CA 1.123 56.928 55.803 0.005 0.000 0.875 374 Q CB -0.361 28.387 28.738 0.017 0.000 0.927 374 Q HN 0.219 nan 8.270 nan 0.000 0.450 375 A N -0.612 122.211 122.820 0.005 0.000 2.172 375 A HA -0.041 4.286 4.320 0.011 0.000 0.216 375 A C 1.236 178.787 177.584 -0.056 0.000 1.154 375 A CA 0.997 53.013 52.037 -0.035 0.000 0.701 375 A CB -0.078 18.970 19.000 0.080 0.000 0.789 375 A HN 0.372 nan 8.150 nan 0.000 0.465 376 M N -0.637 118.943 119.600 -0.034 0.000 2.502 376 M HA 0.300 4.787 4.480 0.011 0.000 0.351 376 M C 0.565 176.839 176.300 -0.042 0.000 1.118 376 M CA -0.291 54.985 55.300 -0.040 0.000 0.952 376 M CB -0.483 32.106 32.600 -0.018 0.000 1.424 376 M HN 0.326 nan 8.290 nan 0.000 0.529 377 A N 0.417 123.207 122.820 -0.049 0.000 2.540 377 A HA 0.442 4.769 4.320 0.011 0.000 0.239 377 A C 1.469 179.022 177.584 -0.051 0.000 1.061 377 A CA 1.073 53.083 52.037 -0.044 0.000 0.758 377 A CB -0.398 18.576 19.000 -0.043 0.000 0.991 377 A HN 0.938 nan 8.150 nan 0.000 0.502 378 G N 0.533 109.309 108.800 -0.039 0.000 2.203 378 G HA2 -0.198 3.769 3.960 0.011 0.000 0.263 378 G HA3 -0.198 3.769 3.960 0.011 0.000 0.263 378 G C 0.041 174.917 174.900 -0.041 0.000 1.012 378 G CA 0.975 46.051 45.100 -0.039 0.000 0.749 378 G HN 0.962 nan 8.290 nan 0.000 0.512 404 F N 2.771 122.734 119.950 0.021 0.000 2.546 404 F HA 0.046 4.579 4.527 0.011 0.000 0.298 404 F C 1.396 177.137 175.800 -0.098 0.000 1.120 404 F CA 0.923 58.890 58.000 -0.055 0.000 1.456 404 F CB -0.495 38.435 39.000 -0.117 0.000 1.088 404 F HN 0.325 nan 8.300 nan 0.000 0.572 405 H N -1.025 117.752 119.070 -0.488 0.000 2.521 405 H HA 0.001 4.564 4.556 0.011 0.000 0.286 405 H C 0.325 175.331 175.328 -0.537 0.000 1.034 405 H CA 1.753 57.501 56.048 -0.500 0.000 1.278 405 H CB -0.215 29.191 29.762 -0.594 0.000 1.386 405 H HN 0.503 nan 8.280 nan 0.000 0.567 406 H N -1.920 117.200 119.070 0.083 0.000 2.637 406 H HA 0.432 4.994 4.556 0.011 0.000 0.245 406 H C 0.988 176.368 175.328 0.087 0.000 1.190 406 H CA 0.331 56.433 56.048 0.090 0.000 0.934 406 H CB 0.859 30.661 29.762 0.067 0.000 1.950 406 H HN 0.285 nan 8.280 nan 0.000 0.614 407 A N -0.045 122.868 122.820 0.156 0.000 2.072 407 A HA 0.056 4.383 4.320 0.011 0.000 0.216 407 A C 0.612 178.255 177.584 0.098 0.000 1.156 407 A CA 0.334 52.450 52.037 0.131 0.000 0.701 407 A CB -0.076 19.008 19.000 0.141 0.000 0.816 407 A HN 0.369 nan 8.150 nan 0.000 0.458 408 N N -0.104 118.654 118.700 0.098 0.000 2.443 408 N HA 0.544 5.291 4.740 0.011 0.000 0.295 408 N C -0.877 174.693 175.510 0.101 0.000 1.076 408 N CA -0.316 52.772 53.050 0.063 0.000 0.919 408 N CB 1.247 39.758 38.487 0.039 0.000 1.176 408 N HN 0.178 nan 8.380 nan 0.000 0.487 409 K N 1.120 121.567 120.400 0.078 0.000 2.533 409 K HA 0.558 4.884 4.320 0.011 0.000 0.272 409 K C -1.348 175.305 176.600 0.090 0.000 0.985 409 K CA -0.646 55.702 56.287 0.100 0.000 0.876 409 K CB 2.242 34.789 32.500 0.078 0.000 1.452 409 K HN 0.326 nan 8.250 nan 0.000 0.439 410 I N 1.869 122.509 120.570 0.117 0.000 2.498 410 I HA 0.220 4.397 4.170 0.011 0.000 0.290 410 I C -0.457 175.706 176.117 0.077 0.000 1.032 410 I CA -0.904 60.456 61.300 0.101 0.000 1.073 410 I CB 1.683 39.789 38.000 0.176 0.000 1.251 410 I HN 0.628 nan 8.210 nan 0.000 0.426 411 N N 4.594 123.316 118.700 0.037 0.000 2.716 411 N HA -0.202 4.544 4.740 0.011 0.000 0.250 411 N C 0.904 176.434 175.510 0.032 0.000 1.033 411 N CA 1.430 54.494 53.050 0.025 0.000 0.727 411 N CB -0.978 37.528 38.487 0.031 0.000 0.950 411 N HN 1.191 nan 8.380 nan 0.000 0.541 412 G N -1.358 107.462 108.800 0.033 0.000 2.162 412 G HA2 -0.336 3.631 3.960 0.011 0.000 0.260 412 G HA3 -0.336 3.631 3.960 0.011 0.000 0.260 412 G C -0.188 174.739 174.900 0.046 0.000 0.976 412 G CA 0.705 45.825 45.100 0.033 0.000 0.655 412 G HN 0.570 nan 8.290 nan 0.000 0.533 413 Q N -0.273 119.566 119.800 0.065 0.000 2.304 413 Q HA 0.707 5.054 4.340 0.011 0.000 0.270 413 Q C 0.158 176.230 176.000 0.120 0.000 1.035 413 Q CA -0.132 55.716 55.803 0.075 0.000 0.781 413 Q CB 2.118 30.893 28.738 0.063 0.000 1.261 413 Q HN 0.805 nan 8.270 nan 0.000 0.444 414 A N 2.029 124.929 122.820 0.135 0.000 2.462 414 A HA 0.225 4.552 4.320 0.011 0.000 0.243 414 A C -0.396 177.329 177.584 0.236 0.000 1.076 414 A CA -0.241 51.920 52.037 0.207 0.000 0.773 414 A CB 0.009 19.161 19.000 0.253 0.000 1.010 414 A HN 0.724 nan 8.150 nan 0.000 0.493 415 F N 2.236 122.272 119.950 0.144 0.000 2.548 415 F HA 0.045 4.579 4.527 0.011 0.000 0.403 415 F C 0.207 176.091 175.800 0.139 0.000 1.004 415 F CA 0.708 58.788 58.000 0.133 0.000 1.177 415 F CB 0.232 39.321 39.000 0.147 0.000 0.974 415 F HN 0.564 nan 8.300 nan 0.000 0.541 416 D N 7.203 127.256 120.400 -0.579 0.000 2.453 416 D HA 0.094 4.741 4.640 0.011 0.000 0.238 416 D C 0.827 176.557 176.300 -0.949 0.000 1.088 416 D CA -0.399 53.238 54.000 -0.604 0.000 0.854 416 D CB 1.125 41.766 40.800 -0.266 0.000 1.076 416 D HN 0.815 nan 8.370 nan 0.000 0.533 417 M N 3.427 122.356 119.600 -1.118 0.000 2.279 417 M HA -0.077 4.409 4.480 0.011 0.000 0.264 417 M C 0.651 176.717 176.300 -0.389 0.000 1.062 417 M CA 1.417 56.244 55.300 -0.789 0.000 1.099 417 M CB 0.038 32.281 32.600 -0.594 0.000 1.394 417 M HN 0.313 nan 8.290 nan 0.000 0.426 418 N N -0.357 118.146 118.700 -0.327 0.000 2.515 418 N HA -0.065 4.682 4.740 0.011 0.000 0.185 418 N C -0.165 175.238 175.510 -0.179 0.000 1.109 418 N CA 0.215 53.135 53.050 -0.216 0.000 0.903 418 N CB 0.257 38.639 38.487 -0.174 0.000 0.969 418 N HN -0.053 nan 8.380 nan 0.000 0.450 419 K N 1.328 121.610 120.400 -0.195 0.000 2.752 419 K HA 0.317 4.644 4.320 0.011 0.000 0.199 419 K C -2.924 173.606 176.600 -0.116 0.000 1.069 419 K CA -2.463 53.743 56.287 -0.134 0.000 1.033 419 K CB 0.742 33.174 32.500 -0.113 0.000 1.229 419 K HN -0.213 nan 8.250 nan 0.000 0.572 420 P HA 0.054 nan 4.420 nan 0.000 0.265 420 P C 0.653 177.897 177.300 -0.093 0.000 1.193 420 P CA 0.046 63.085 63.100 -0.102 0.000 0.765 420 P CB 0.670 32.303 31.700 -0.112 0.000 0.823 421 M N 3.317 122.836 119.600 -0.135 0.000 2.319 421 M HA 0.044 4.531 4.480 0.011 0.000 0.265 421 M C -0.233 176.101 176.300 0.056 0.000 1.068 421 M CA 1.590 56.860 55.300 -0.049 0.000 1.118 421 M CB 0.020 32.621 32.600 0.001 0.000 1.395 421 M HN 0.396 nan 8.290 nan 0.000 0.435 422 F N -2.802 117.180 119.950 0.054 0.000 2.773 422 F HA 0.688 5.221 4.527 0.011 0.000 0.314 422 F C -1.466 174.394 175.800 0.100 0.000 1.160 422 F CA -1.680 56.341 58.000 0.034 0.000 0.920 422 F CB 0.575 39.552 39.000 -0.039 0.000 1.323 422 F HN -0.304 nan 8.300 nan 0.000 0.457 423 A N 1.436 124.473 122.820 0.362 0.000 2.277 423 A HA 0.852 5.179 4.320 0.011 0.000 0.318 423 A C -0.242 177.573 177.584 0.386 0.000 1.339 423 A CA -0.214 51.999 52.037 0.293 0.000 0.875 423 A CB -0.077 19.019 19.000 0.160 0.000 1.158 423 A HN 1.501 nan 8.150 nan 0.000 0.514 424 A N 2.100 125.216 122.820 0.494 0.000 2.351 424 A HA 0.696 5.023 4.320 0.011 0.000 0.257 424 A C 0.872 178.669 177.584 0.355 0.000 1.087 424 A CA 0.208 52.529 52.037 0.473 0.000 0.798 424 A CB 0.179 19.546 19.000 0.612 0.000 1.033 424 A HN 2.039 nan 8.150 nan 0.000 0.488 425 A N 1.132 124.154 122.820 0.337 0.000 2.425 425 A HA 0.449 4.776 4.320 0.011 0.000 0.242 425 A C 0.523 178.296 177.584 0.314 0.000 1.077 425 A CA -0.083 52.112 52.037 0.264 0.000 0.781 425 A CB 0.098 19.222 19.000 0.207 0.000 1.020 425 A HN 0.827 nan 8.150 nan 0.000 0.494 426 K N 0.877 121.408 120.400 0.218 0.000 2.201 426 K HA 0.452 4.778 4.320 0.011 0.000 0.278 426 K C 0.904 177.571 176.600 0.112 0.000 1.027 426 K CA 0.514 56.919 56.287 0.197 0.000 0.909 426 K CB 0.544 33.123 32.500 0.132 0.000 1.062 426 K HN 1.597 nan 8.250 nan 0.000 0.465 427 G N 2.838 111.679 108.800 0.068 0.000 2.168 427 G HA2 -0.282 3.685 3.960 0.011 0.000 0.257 427 G HA3 -0.282 3.685 3.960 0.011 0.000 0.257 427 G C -0.413 174.438 174.900 -0.081 0.000 0.997 427 G CA 0.369 45.446 45.100 -0.038 0.000 0.708 427 G HN 0.626 nan 8.290 nan 0.000 0.520 428 Q N -0.820 118.964 119.800 -0.027 0.000 2.340 428 Q HA 0.530 4.876 4.340 0.011 0.000 0.268 428 Q C -0.708 175.281 176.000 -0.019 0.000 1.031 428 Q CA -1.090 54.696 55.803 -0.027 0.000 0.804 428 Q CB 1.598 30.381 28.738 0.074 0.000 1.286 428 Q HN 0.267 nan 8.270 nan 0.000 0.448 429 Y N 1.445 121.779 120.300 0.055 0.000 2.610 429 Y HA 0.002 4.558 4.550 0.011 0.000 0.332 429 Y C 0.584 176.524 175.900 0.068 0.000 1.201 429 Y CA 0.626 58.745 58.100 0.033 0.000 1.465 429 Y CB 0.474 38.951 38.460 0.027 0.000 1.283 429 Y HN 0.438 nan 8.280 nan 0.000 0.563 430 E N 2.006 122.357 120.200 0.252 0.000 2.336 430 E HA 0.468 4.825 4.350 0.011 0.000 0.267 430 E C -1.054 175.677 176.600 0.219 0.000 0.906 430 E CA -1.378 55.180 56.400 0.264 0.000 0.781 430 E CB 2.524 32.492 29.700 0.446 0.000 1.261 430 E HN 0.408 nan 8.360 nan 0.000 0.436 431 R N 1.915 122.558 120.500 0.237 0.000 2.288 431 R HA 0.271 4.618 4.340 0.011 0.000 0.326 431 R C -1.553 174.928 176.300 0.302 0.000 0.959 431 R CA -0.524 55.679 56.100 0.171 0.000 0.834 431 R CB 0.592 30.934 30.300 0.069 0.000 1.157 431 R HN 0.364 nan 8.270 nan 0.000 0.470 432 W N 4.282 125.517 121.300 -0.109 0.000 2.391 432 W HA 0.373 5.040 4.660 0.012 0.000 0.311 432 W C -0.702 175.732 176.519 -0.142 0.000 1.087 432 W CA -0.786 56.481 57.345 -0.129 0.000 1.209 432 W CB 1.696 31.087 29.460 -0.113 0.000 1.273 432 W HN 0.151 nan 8.180 nan 0.000 0.482 433 V N 6.271 126.199 119.914 0.023 0.000 2.357 433 V HA 0.400 4.526 4.120 0.011 0.000 0.284 433 V C -0.315 175.720 176.094 -0.098 0.000 1.018 433 V CA -0.824 61.451 62.300 -0.040 0.000 0.841 433 V CB 0.715 32.503 31.823 -0.058 0.000 0.991 433 V HN 0.241 nan 8.190 nan 0.000 0.437 434 I N 3.981 124.477 120.570 -0.123 0.000 2.389 434 I HA 0.480 4.657 4.170 0.011 0.000 0.288 434 I C 0.152 176.177 176.117 -0.155 0.000 0.999 434 I CA 0.094 61.254 61.300 -0.234 0.000 1.129 434 I CB 2.008 39.747 38.000 -0.435 0.000 1.288 434 I HN 0.553 nan 8.210 nan 0.000 0.444 435 S N 3.485 119.101 115.700 -0.140 0.000 2.454 435 S HA 0.684 5.161 4.470 0.011 0.000 0.306 435 S C 0.704 175.270 174.600 -0.058 0.000 1.100 435 S CA -0.416 57.741 58.200 -0.072 0.000 1.087 435 S CB 1.307 64.473 63.200 -0.058 0.000 1.019 435 S HN 0.829 nan 8.310 nan 0.000 0.480 436 G N 2.962 111.769 108.800 0.011 0.000 3.393 436 G HA2 0.269 4.236 3.960 0.011 0.000 0.255 436 G HA3 0.269 4.236 3.960 0.011 0.000 0.255 436 G C 0.006 174.948 174.900 0.070 0.000 1.097 436 G CA -0.117 45.025 45.100 0.070 0.000 0.780 436 G HN 0.649 nan 8.290 nan 0.000 0.540 437 V N 0.861 120.794 119.914 0.032 0.000 2.599 437 V HA 0.444 4.570 4.120 0.011 0.000 0.300 437 V C 1.543 177.654 176.094 0.028 0.000 1.034 437 V CA 1.816 64.133 62.300 0.028 0.000 1.115 437 V CB 0.795 32.624 31.823 0.011 0.000 0.934 437 V HN 0.713 nan 8.190 nan 0.000 0.485 438 G N 4.018 112.840 108.800 0.036 0.000 2.255 438 G HA2 -0.122 3.844 3.960 0.011 0.000 0.196 438 G HA3 -0.122 3.844 3.960 0.011 0.000 0.196 438 G C -0.278 174.653 174.900 0.050 0.000 0.998 438 G CA 0.170 45.290 45.100 0.034 0.000 0.656 438 G HN 1.039 nan 8.290 nan 0.000 0.490 439 D N -1.744 118.702 120.400 0.076 0.000 2.615 439 D HA 0.672 5.319 4.640 0.011 0.000 0.267 439 D C 0.606 176.964 176.300 0.096 0.000 1.236 439 D CA -0.972 53.081 54.000 0.089 0.000 0.839 439 D CB 0.302 41.172 40.800 0.118 0.000 1.380 439 D HN -0.116 nan 8.370 nan 0.000 0.433 440 M N 0.440 120.082 119.600 0.069 0.000 2.484 440 M HA 0.305 4.792 4.480 0.011 0.000 0.307 440 M C -0.481 175.825 176.300 0.009 0.000 1.149 440 M CA -0.171 55.153 55.300 0.040 0.000 0.972 440 M CB -0.453 32.161 32.600 0.023 0.000 1.400 440 M HN 0.427 nan 8.290 nan 0.000 0.508 441 L N 0.612 121.836 121.223 0.002 0.000 2.439 441 L HA 0.352 4.699 4.340 0.011 0.000 0.261 441 L C 0.056 176.721 176.870 -0.342 0.000 1.153 441 L CA -0.866 53.908 54.840 -0.110 0.000 0.808 441 L CB 0.667 42.717 42.059 -0.015 0.000 1.126 441 L HN 0.040 nan 8.230 nan 0.000 0.460 442 L N 2.083 123.134 121.223 -0.285 0.000 2.290 442 L HA 0.260 4.607 4.340 0.011 0.000 0.284 442 L C -0.581 176.104 176.870 -0.307 0.000 1.078 442 L CA 0.356 55.058 54.840 -0.230 0.000 0.815 442 L CB 0.119 42.120 42.059 -0.097 0.000 1.162 442 L HN 0.365 nan 8.230 nan 0.000 0.435 443 H N 5.418 124.610 119.070 0.203 0.000 2.866 443 H HA 0.352 4.915 4.556 0.011 0.000 0.287 443 H C -2.454 173.048 175.328 0.290 0.000 1.106 443 H CA -2.134 54.083 56.048 0.282 0.000 1.396 443 H CB 0.880 30.828 29.762 0.310 0.000 1.469 443 H HN 0.464 nan 8.280 nan 0.000 0.500 444 P HA 0.065 nan 4.420 nan 0.000 0.280 444 P C -0.303 177.247 177.300 0.417 0.000 1.300 444 P CA -0.173 63.127 63.100 0.333 0.000 0.785 444 P CB -0.126 31.720 31.700 0.243 0.000 0.874 445 F N 4.466 124.597 119.950 0.302 0.000 2.411 445 F HA 0.369 4.902 4.527 0.011 0.000 0.355 445 F C 0.327 176.349 175.800 0.369 0.000 1.117 445 F CA -0.274 57.907 58.000 0.302 0.000 1.139 445 F CB 0.592 39.742 39.000 0.250 0.000 1.120 445 F HN 0.330 nan 8.300 nan 0.000 0.493 446 H N 5.881 124.733 119.070 -0.363 0.000 2.495 446 H HA 0.617 5.180 4.556 0.011 0.000 0.348 446 H C -1.348 173.869 175.328 -0.185 0.000 1.113 446 H CA -0.864 55.109 56.048 -0.124 0.000 1.195 446 H CB 1.187 30.883 29.762 -0.110 0.000 1.521 446 H HN 0.596 nan 8.280 nan 0.000 0.509 447 I N 5.263 125.661 120.570 -0.287 0.000 2.389 447 I HA 0.204 4.381 4.170 0.011 0.000 0.288 447 I C 0.191 176.186 176.117 -0.203 0.000 0.999 447 I CA -0.629 60.633 61.300 -0.064 0.000 1.129 447 I CB 1.262 39.386 38.000 0.207 0.000 1.288 447 I HN 0.611 nan 8.210 nan 0.000 0.444 448 H N 4.061 122.988 119.070 -0.239 0.000 2.757 448 H HA 0.158 4.720 4.556 0.011 0.000 0.370 448 H C 1.120 176.295 175.328 -0.255 0.000 1.172 448 H CA 0.537 56.469 56.048 -0.193 0.000 1.426 448 H CB 0.867 30.562 29.762 -0.112 0.000 1.438 448 H HN 0.967 nan 8.280 nan 0.000 0.612 449 G N 1.259 109.932 108.800 -0.212 0.000 2.148 449 G HA2 -0.279 3.688 3.960 0.011 0.000 0.254 449 G HA3 -0.279 3.688 3.960 0.011 0.000 0.254 449 G C 0.267 175.183 174.900 0.026 0.000 0.981 449 G CA 0.605 45.476 45.100 -0.382 0.000 0.670 449 G HN 0.847 nan 8.290 nan 0.000 0.528 450 T N -1.068 113.507 114.554 0.034 0.000 2.840 450 T HA 0.573 4.930 4.350 0.011 0.000 0.317 450 T C -1.900 172.780 174.700 -0.033 0.000 1.401 450 T CA -0.438 61.657 62.100 -0.007 0.000 1.028 450 T CB 1.761 70.552 68.868 -0.128 0.000 1.317 450 T HN 0.129 nan 8.240 nan 0.000 0.495 451 Q N 2.811 122.579 119.800 -0.053 0.000 2.327 451 Q HA 0.468 4.814 4.340 0.011 0.000 0.270 451 Q C -0.912 175.203 176.000 0.191 0.000 1.022 451 Q CA -0.473 55.304 55.803 -0.043 0.000 0.773 451 Q CB 1.368 30.058 28.738 -0.079 0.000 1.251 451 Q HN 0.648 nan 8.270 nan 0.000 0.457 452 F N -0.010 120.074 119.950 0.223 0.000 2.525 452 F HA 0.761 5.295 4.527 0.011 0.000 0.346 452 F C -0.069 175.814 175.800 0.139 0.000 1.072 452 F CA -1.296 56.803 58.000 0.165 0.000 1.033 452 F CB 0.809 39.796 39.000 -0.022 0.000 1.324 452 F HN 0.071 nan 8.300 nan 0.000 0.491 453 R N 1.409 122.128 120.500 0.366 0.000 2.445 453 R HA 0.503 4.850 4.340 0.011 0.000 0.308 453 R C -0.937 175.462 176.300 0.166 0.000 0.961 453 R CA -0.761 55.396 56.100 0.095 0.000 0.862 453 R CB 1.822 32.031 30.300 -0.152 0.000 1.144 453 R HN 0.769 nan 8.270 nan 0.000 0.447 454 I N 4.435 125.092 120.570 0.145 0.000 2.396 454 I HA 0.029 4.206 4.170 0.011 0.000 0.289 454 I C 1.522 177.643 176.117 0.006 0.000 1.056 454 I CA -0.037 61.323 61.300 0.099 0.000 1.365 454 I CB 0.772 38.850 38.000 0.131 0.000 1.407 454 I HN 0.432 nan 8.210 nan 0.000 0.509 455 L N 3.994 125.207 121.223 -0.017 0.000 2.145 455 L HA 0.121 4.468 4.340 0.011 0.000 0.201 455 L C 0.963 177.821 176.870 -0.020 0.000 1.075 455 L CA 0.772 55.592 54.840 -0.033 0.000 0.773 455 L CB -0.141 41.892 42.059 -0.044 0.000 0.936 455 L HN 0.569 nan 8.230 nan 0.000 0.451 456 S N -0.421 115.274 115.700 -0.009 0.000 2.575 456 S HA 0.273 4.750 4.470 0.011 0.000 0.278 456 S C -1.040 173.571 174.600 0.018 0.000 1.139 456 S CA -0.640 57.560 58.200 0.000 0.000 0.954 456 S CB 1.669 64.866 63.200 -0.005 0.000 1.054 456 S HN 0.203 nan 8.310 nan 0.000 0.483 457 E N 3.396 123.612 120.200 0.027 0.000 2.063 457 E HA 0.347 4.703 4.350 0.011 0.000 0.265 457 E C -0.152 176.474 176.600 0.043 0.000 0.919 457 E CA -0.211 56.219 56.400 0.049 0.000 0.756 457 E CB 0.223 29.957 29.700 0.057 0.000 1.120 457 E HN 0.744 nan 8.360 nan 0.000 0.414 458 N N 3.920 122.647 118.700 0.046 0.000 2.735 458 N HA -0.227 4.519 4.740 0.011 0.000 0.248 458 N C 0.281 175.807 175.510 0.028 0.000 1.083 458 N CA 1.624 54.700 53.050 0.043 0.000 0.703 458 N CB -1.149 37.372 38.487 0.056 0.000 1.005 458 N HN 0.893 nan 8.380 nan 0.000 0.550 459 G N -1.549 107.262 108.800 0.018 0.000 2.131 459 G HA2 -0.262 3.705 3.960 0.011 0.000 0.223 459 G HA3 -0.262 3.705 3.960 0.011 0.000 0.223 459 G C -0.156 174.748 174.900 0.008 0.000 0.990 459 G CA 0.461 45.568 45.100 0.010 0.000 0.671 459 G HN 0.573 nan 8.290 nan 0.000 0.521 460 K N -0.217 120.189 120.400 0.009 0.000 2.532 460 K HA 0.456 4.782 4.320 0.011 0.000 0.265 460 K C -2.940 173.661 176.600 0.002 0.000 0.948 460 K CA -2.120 54.169 56.287 0.005 0.000 0.842 460 K CB 2.914 35.419 32.500 0.007 0.000 1.392 460 K HN -0.091 nan 8.250 nan 0.000 0.436 461 P HA 0.037 nan 4.420 nan 0.000 0.267 461 P C -2.443 174.852 177.300 -0.008 0.000 1.200 461 P CA -0.779 62.316 63.100 -0.009 0.000 0.772 461 P CB -0.217 31.475 31.700 -0.013 0.000 0.855 462 P HA 0.090 nan 4.420 nan 0.000 0.271 462 P C -0.449 176.829 177.300 -0.037 0.000 1.218 462 P CA -0.103 62.984 63.100 -0.022 0.000 0.780 462 P CB 0.466 32.154 31.700 -0.021 0.000 0.901 463 A N 2.724 125.509 122.820 -0.058 0.000 2.507 463 A HA 0.304 4.631 4.320 0.011 0.000 0.235 463 A C 1.802 179.344 177.584 -0.070 0.000 1.070 463 A CA 0.409 52.414 52.037 -0.052 0.000 0.768 463 A CB -0.491 18.479 19.000 -0.050 0.000 1.011 463 A HN 0.631 nan 8.150 nan 0.000 0.502 464 A N 0.913 123.742 122.820 0.016 0.000 1.917 464 A HA -0.215 4.112 4.320 0.011 0.000 0.219 464 A C 1.800 179.416 177.584 0.052 0.000 1.182 464 A CA 2.015 54.071 52.037 0.031 0.000 0.633 464 A CB -1.070 17.965 19.000 0.058 0.000 0.819 464 A HN 1.158 nan 8.150 nan 0.000 0.448 465 H N -1.156 117.927 119.070 0.022 0.000 2.546 465 H HA 0.112 4.674 4.556 0.010 0.000 0.277 465 H C 1.249 176.682 175.328 0.174 0.000 1.004 465 H CA 1.175 57.259 56.048 0.061 0.000 1.231 465 H CB -0.228 29.517 29.762 -0.028 0.000 1.382 465 H HN 0.541 nan 8.280 nan 0.000 0.580 466 R N 0.172 120.530 120.500 -0.237 0.000 2.472 466 R HA 0.370 4.717 4.340 0.011 0.000 0.279 466 R C 1.386 177.662 176.300 -0.040 0.000 0.953 466 R CA 0.442 56.486 56.100 -0.094 0.000 1.088 466 R CB 0.753 30.948 30.300 -0.175 0.000 1.197 466 R HN 0.260 nan 8.270 nan 0.000 0.536 467 A N 0.651 123.439 122.820 -0.053 0.000 2.275 467 A HA 0.254 4.581 4.320 0.011 0.000 0.212 467 A C 1.209 178.703 177.584 -0.149 0.000 1.201 467 A CA 0.429 52.419 52.037 -0.079 0.000 0.843 467 A CB 0.129 19.087 19.000 -0.070 0.000 0.873 467 A HN 0.326 nan 8.150 nan 0.000 0.492 468 G N -0.983 107.733 108.800 -0.141 0.000 3.137 468 G HA2 0.364 4.331 3.960 0.011 0.000 0.163 468 G HA3 0.364 4.331 3.960 0.011 0.000 0.163 468 G C -0.649 174.044 174.900 -0.345 0.000 1.602 468 G CA -0.806 44.117 45.100 -0.294 0.000 1.067 468 G HN 0.422 nan 8.290 nan 0.000 0.568 469 W N 1.270 122.561 121.300 -0.016 0.000 2.331 469 W HA 0.588 5.253 4.660 0.009 0.000 0.306 469 W C 0.080 176.513 176.519 -0.144 0.000 1.162 469 W CA -0.541 56.765 57.345 -0.065 0.000 1.232 469 W CB 1.223 30.652 29.460 -0.051 0.000 1.235 469 W HN -0.071 nan 8.180 nan 0.000 0.479 470 K N 2.078 122.450 120.400 -0.046 0.000 2.426 470 K HA 0.194 4.520 4.320 0.011 0.000 0.251 470 K C -0.145 175.957 176.600 -0.830 0.000 0.941 470 K CA -0.645 55.460 56.287 -0.302 0.000 0.808 470 K CB 2.047 34.433 32.500 -0.190 0.000 1.265 470 K HN 0.540 nan 8.250 nan 0.000 0.432 471 D N -1.512 118.572 120.400 -0.526 0.000 2.469 471 D HA 0.079 4.725 4.640 0.011 0.000 0.213 471 D C -0.430 175.936 176.300 0.111 0.000 1.135 471 D CA -0.001 53.745 54.000 -0.424 0.000 0.834 471 D CB 0.629 41.479 40.800 0.084 0.000 1.009 471 D HN 0.240 nan 8.370 nan 0.000 0.507 472 T N -0.013 114.632 114.554 0.152 0.000 2.912 472 T HA 0.565 4.922 4.350 0.011 0.000 0.299 472 T C -1.407 173.578 174.700 0.475 0.000 1.052 472 T CA -0.778 61.565 62.100 0.405 0.000 0.996 472 T CB 2.568 71.579 68.868 0.239 0.000 1.070 472 T HN -0.054 nan 8.240 nan 0.000 0.465 473 V N 2.682 122.905 119.914 0.516 0.000 2.709 473 V HA 0.601 4.728 4.120 0.011 0.000 0.308 473 V C -0.520 175.760 176.094 0.310 0.000 1.062 473 V CA -1.027 61.506 62.300 0.388 0.000 0.901 473 V CB 1.876 33.908 31.823 0.348 0.000 1.003 473 V HN 0.846 nan 8.190 nan 0.000 0.425 474 K N 4.402 124.938 120.400 0.226 0.000 2.368 474 K HA 0.518 4.845 4.320 0.011 0.000 0.282 474 K C -1.300 175.410 176.600 0.183 0.000 1.035 474 K CA -0.148 56.254 56.287 0.192 0.000 0.973 474 K CB 0.947 33.527 32.500 0.134 0.000 0.957 474 K HN 0.565 nan 8.250 nan 0.000 0.474 475 V N 4.566 124.609 119.914 0.215 0.000 2.525 475 V HA 0.275 4.401 4.120 0.011 0.000 0.299 475 V C -0.935 175.286 176.094 0.211 0.000 1.034 475 V CA -0.611 61.808 62.300 0.197 0.000 0.863 475 V CB 1.453 33.402 31.823 0.210 0.000 0.999 475 V HN 0.932 nan 8.190 nan 0.000 0.423 476 E N 3.505 123.791 120.200 0.143 0.000 2.738 476 E HA 0.477 4.834 4.350 0.011 0.000 0.347 476 E C 0.603 177.251 176.600 0.081 0.000 1.077 476 E CA 0.432 56.891 56.400 0.099 0.000 0.755 476 E CB 0.794 30.519 29.700 0.041 0.000 1.576 476 E HN 1.052 nan 8.360 nan 0.000 0.379 477 G N 3.022 111.885 108.800 0.104 0.000 2.168 477 G HA2 -0.298 3.669 3.960 0.011 0.000 0.263 477 G HA3 -0.298 3.669 3.960 0.011 0.000 0.263 477 G C 0.121 175.052 174.900 0.052 0.000 0.977 477 G CA 0.600 45.743 45.100 0.071 0.000 0.659 477 G HN 0.542 nan 8.290 nan 0.000 0.533 478 N N -1.808 116.924 118.700 0.054 0.000 3.506 478 N HA 0.632 5.378 4.740 0.011 0.000 0.331 478 N C -1.095 174.433 175.510 0.029 0.000 1.631 478 N CA 0.187 53.257 53.050 0.034 0.000 0.786 478 N CB 1.668 40.173 38.487 0.030 0.000 2.023 478 N HN 0.237 nan 8.380 nan 0.000 0.621 479 V N 0.787 120.710 119.914 0.015 0.000 2.604 479 V HA 0.570 4.696 4.120 0.011 0.000 0.305 479 V C -0.400 175.696 176.094 0.004 0.000 1.043 479 V CA -0.566 61.733 62.300 -0.001 0.000 0.888 479 V CB 1.453 33.269 31.823 -0.013 0.000 0.995 479 V HN 0.597 nan 8.190 nan 0.000 0.429 480 S N 3.066 118.763 115.700 -0.004 0.000 2.568 480 S HA 0.694 5.170 4.470 0.011 0.000 0.302 480 S C -0.880 173.708 174.600 -0.020 0.000 1.082 480 S CA -0.858 57.344 58.200 0.003 0.000 1.009 480 S CB 1.817 65.038 63.200 0.034 0.000 1.069 480 S HN 0.781 nan 8.310 nan 0.000 0.500 481 E N 1.157 121.344 120.200 -0.021 0.000 2.256 481 E HA 0.563 4.919 4.350 0.011 0.000 0.268 481 E C -1.225 175.335 176.600 -0.066 0.000 0.877 481 E CA -0.843 55.538 56.400 -0.032 0.000 0.757 481 E CB 2.139 31.825 29.700 -0.023 0.000 1.183 481 E HN 0.456 nan 8.360 nan 0.000 0.418 482 V N 0.067 119.911 119.914 -0.118 0.000 2.914 482 V HA 0.622 4.749 4.120 0.011 0.000 0.314 482 V C -1.045 174.944 176.094 -0.176 0.000 1.084 482 V CA -1.122 61.036 62.300 -0.237 0.000 0.963 482 V CB 1.817 33.203 31.823 -0.728 0.000 1.025 482 V HN 0.547 nan 8.190 nan 0.000 0.432 483 L N 4.048 125.194 121.223 -0.127 0.000 2.276 483 L HA 0.802 5.149 4.340 0.011 0.000 0.286 483 L C -0.497 176.361 176.870 -0.019 0.000 1.024 483 L CA -0.063 54.730 54.840 -0.078 0.000 0.826 483 L CB 1.130 43.114 42.059 -0.124 0.000 1.211 483 L HN 0.815 nan 8.230 nan 0.000 0.422 484 V N 5.903 125.755 119.914 -0.102 0.000 2.769 484 V HA 0.665 4.792 4.120 0.011 0.000 0.312 484 V C -0.963 174.982 176.094 -0.248 0.000 1.061 484 V CA -0.622 61.518 62.300 -0.267 0.000 0.931 484 V CB 2.084 33.445 31.823 -0.771 0.000 1.010 484 V HN 0.883 nan 8.190 nan 0.000 0.433 485 K N 4.767 124.932 120.400 -0.392 0.000 2.513 485 K HA 0.562 4.889 4.320 0.011 0.000 0.251 485 K C -2.098 174.182 176.600 -0.533 0.000 0.939 485 K CA -0.520 55.534 56.287 -0.388 0.000 0.793 485 K CB 1.651 33.973 32.500 -0.298 0.000 1.241 485 K HN 0.514 nan 8.250 nan 0.000 0.431 486 F N 3.047 123.042 119.950 0.073 0.000 2.388 486 F HA 0.343 4.877 4.527 0.012 0.000 0.358 486 F C 0.786 176.630 175.800 0.073 0.000 1.122 486 F CA -0.660 57.420 58.000 0.135 0.000 1.056 486 F CB 1.480 40.650 39.000 0.282 0.000 1.155 486 F HN 0.607 nan 8.300 nan 0.000 0.461 487 N N 0.982 119.771 118.700 0.147 0.000 2.398 487 N HA 0.039 4.786 4.740 0.011 0.000 0.188 487 N C -0.725 174.508 175.510 -0.463 0.000 1.122 487 N CA 0.115 53.052 53.050 -0.189 0.000 0.866 487 N CB 0.119 38.394 38.487 -0.353 0.000 0.970 487 N HN 0.565 nan 8.380 nan 0.000 0.462 488 H N -0.799 118.409 119.070 0.230 0.000 2.895 488 H HA 0.297 4.860 4.556 0.011 0.000 0.373 488 H C -1.036 174.428 175.328 0.226 0.000 1.174 488 H CA -0.926 55.242 56.048 0.201 0.000 1.144 488 H CB 1.103 30.989 29.762 0.206 0.000 1.793 488 H HN -0.110 nan 8.280 nan 0.000 0.551 489 D N 0.635 121.155 120.400 0.200 0.000 2.339 489 D HA 0.522 5.169 4.640 0.011 0.000 0.245 489 D C -0.353 175.874 176.300 -0.122 0.000 1.115 489 D CA -0.098 53.938 54.000 0.060 0.000 0.917 489 D CB 1.324 42.139 40.800 0.025 0.000 1.192 489 D HN 0.639 nan 8.370 nan 0.000 0.428 490 A N 2.183 124.841 122.820 -0.271 0.000 2.476 490 A HA 0.518 4.845 4.320 0.011 0.000 0.280 490 A C -2.742 174.673 177.584 -0.282 0.000 1.081 490 A CA -1.123 50.617 52.037 -0.496 0.000 0.753 490 A CB 1.901 20.161 19.000 -1.233 0.000 1.248 490 A HN 0.256 nan 8.150 nan 0.000 0.424 491 P HA 0.296 nan 4.420 nan 0.000 0.284 491 P C 0.497 177.708 177.300 -0.148 0.000 1.292 491 P CA -0.496 62.532 63.100 -0.119 0.000 0.800 491 P CB 1.110 32.771 31.700 -0.064 0.000 1.188 492 K N 0.078 120.401 120.400 -0.127 0.000 2.147 492 K HA -0.155 4.171 4.320 0.011 0.000 0.205 492 K C 1.179 177.664 176.600 -0.193 0.000 1.049 492 K CA 1.776 57.976 56.287 -0.145 0.000 0.936 492 K CB -0.482 31.951 32.500 -0.113 0.000 0.722 492 K HN 0.126 nan 8.250 nan 0.000 0.446 493 E N 0.243 120.306 120.200 -0.229 0.000 2.358 493 E HA -0.024 4.333 4.350 0.011 0.000 0.195 493 E C -0.044 176.135 176.600 -0.702 0.000 1.010 493 E CA 0.711 56.869 56.400 -0.403 0.000 0.856 493 E CB 0.231 29.701 29.700 -0.383 0.000 0.795 493 E HN 0.416 nan 8.360 nan 0.000 0.504 494 H N -0.824 118.160 119.070 -0.143 0.000 2.514 494 H HA 0.477 5.040 4.556 0.011 0.000 0.226 494 H C -0.741 174.435 175.328 -0.255 0.000 1.421 494 H CA -0.596 55.355 56.048 -0.161 0.000 1.394 494 H CB 0.083 29.763 29.762 -0.136 0.000 1.701 494 H HN 0.042 nan 8.280 nan 0.000 0.515 495 A N 1.145 123.846 122.820 -0.198 0.000 2.351 495 A HA 0.343 4.669 4.320 0.011 0.000 0.257 495 A C -0.472 176.891 177.584 -0.369 0.000 1.087 495 A CA -0.250 51.594 52.037 -0.321 0.000 0.798 495 A CB 0.385 19.237 19.000 -0.248 0.000 1.033 495 A HN 0.318 nan 8.150 nan 0.000 0.488 496 Y N 0.870 120.821 120.300 -0.582 0.000 2.397 496 Y HA 0.253 4.810 4.550 0.012 0.000 0.335 496 Y C 0.900 176.332 175.900 -0.781 0.000 1.213 496 Y CA -0.280 57.364 58.100 -0.759 0.000 1.391 496 Y CB 0.392 38.084 38.460 -1.280 0.000 1.293 496 Y HN 0.442 nan 8.280 nan 0.000 0.557 497 M N 1.946 121.176 119.600 -0.617 0.000 2.478 497 M HA 0.658 5.144 4.480 0.011 0.000 0.327 497 M C -0.455 175.800 176.300 -0.075 0.000 1.187 497 M CA -0.942 54.042 55.300 -0.527 0.000 1.022 497 M CB 1.504 33.535 32.600 -0.949 0.000 1.629 497 M HN 0.657 nan 8.290 nan 0.000 0.461 498 A N 2.142 125.091 122.820 0.216 0.000 2.381 498 A HA 0.788 5.115 4.320 0.011 0.000 0.299 498 A C -1.151 176.496 177.584 0.104 0.000 1.049 498 A CA -0.521 51.653 52.037 0.228 0.000 0.715 498 A CB 0.798 20.172 19.000 0.623 0.000 1.222 498 A HN 1.084 nan 8.150 nan 0.000 0.428 499 H N -1.378 117.420 119.070 -0.454 0.000 2.967 499 H HA 0.582 5.145 4.556 0.011 0.000 0.318 499 H C -0.709 174.498 175.328 -0.201 0.000 1.375 499 H CA -0.719 55.218 56.048 -0.185 0.000 1.132 499 H CB 0.514 30.269 29.762 -0.012 0.000 1.848 499 H HN 0.833 nan 8.280 nan 0.000 0.524 500 C N 1.916 121.412 119.300 0.326 0.000 2.632 500 C HA 0.105 4.571 4.460 0.011 0.000 0.415 500 C C 1.180 176.428 174.990 0.431 0.000 1.332 500 C CA -0.030 59.241 59.018 0.421 0.000 1.874 500 C CB -0.868 27.203 27.740 0.552 0.000 2.596 500 C HN 0.991 nan 8.230 nan 0.000 0.590 501 H N 4.007 123.241 119.070 0.273 0.000 2.524 501 H HA 0.193 4.756 4.556 0.012 0.000 0.280 501 H C 0.372 175.827 175.328 0.212 0.000 1.018 501 H CA 0.180 56.393 56.048 0.276 0.000 1.165 501 H CB 0.125 30.019 29.762 0.221 0.000 1.411 501 H HN 0.674 nan 8.280 nan 0.000 0.569 502 L N 1.976 123.364 121.223 0.274 0.000 2.363 502 L HA 0.048 4.395 4.340 0.011 0.000 0.286 502 L C 0.913 177.843 176.870 0.101 0.000 1.106 502 L CA -0.258 54.647 54.840 0.108 0.000 0.859 502 L CB 0.255 42.261 42.059 -0.087 0.000 1.223 502 L HN 0.223 nan 8.230 nan 0.000 0.446 503 L N 2.877 124.160 121.223 0.100 0.000 2.131 503 L HA -0.178 4.168 4.340 0.011 0.000 0.210 503 L C 1.846 178.778 176.870 0.103 0.000 1.092 503 L CA 0.912 55.790 54.840 0.064 0.000 0.759 503 L CB -0.234 41.840 42.059 0.025 0.000 0.903 503 L HN 0.656 nan 8.230 nan 0.000 0.435 504 E N -0.777 119.499 120.200 0.127 0.000 2.204 504 E HA -0.158 4.199 4.350 0.011 0.000 0.194 504 E C 1.977 178.732 176.600 0.258 0.000 0.989 504 E CA 0.969 57.473 56.400 0.174 0.000 0.824 504 E CB -0.240 29.556 29.700 0.160 0.000 0.756 504 E HN 0.563 nan 8.360 nan 0.000 0.477 505 H N -0.272 118.897 119.070 0.165 0.000 2.333 505 H HA -0.040 4.522 4.556 0.011 0.000 0.302 505 H C 2.099 177.523 175.328 0.159 0.000 1.075 505 H CA 1.017 57.175 56.048 0.184 0.000 1.348 505 H CB 0.192 30.105 29.762 0.253 0.000 1.393 505 H HN 0.195 nan 8.280 nan 0.000 0.509 506 E N 1.001 121.364 120.200 0.271 0.000 2.058 506 E HA -0.217 4.140 4.350 0.011 0.000 0.194 506 E C 1.227 177.868 176.600 0.068 0.000 0.997 506 E CA 1.536 58.019 56.400 0.138 0.000 0.801 506 E CB 0.068 29.791 29.700 0.038 0.000 0.746 506 E HN 0.414 nan 8.360 nan 0.000 0.450 507 D N -0.290 120.152 120.400 0.071 0.000 2.312 507 D HA -0.080 4.566 4.640 0.011 0.000 0.211 507 D C 1.430 177.753 176.300 0.039 0.000 0.964 507 D CA 1.485 55.505 54.000 0.034 0.000 0.877 507 D CB 0.087 40.919 40.800 0.054 0.000 0.924 507 D HN 0.323 nan 8.370 nan 0.000 0.515 508 T N -3.861 110.750 114.554 0.096 0.000 3.176 508 T HA 0.486 4.843 4.350 0.011 0.000 0.263 508 T C 1.296 176.052 174.700 0.093 0.000 1.021 508 T CA 0.246 62.387 62.100 0.068 0.000 0.905 508 T CB 0.855 69.810 68.868 0.144 0.000 1.057 508 T HN 0.108 nan 8.240 nan 0.000 0.558 509 G N 1.515 110.399 108.800 0.139 0.000 2.318 509 G HA2 -0.156 3.811 3.960 0.011 0.000 0.172 509 G HA3 -0.156 3.811 3.960 0.011 0.000 0.172 509 G C 0.120 175.155 174.900 0.224 0.000 1.002 509 G CA -0.159 45.068 45.100 0.211 0.000 0.697 509 G HN 0.522 nan 8.290 nan 0.000 0.483 510 M N 1.469 121.189 119.600 0.199 0.000 3.586 510 M HA 0.749 5.236 4.480 0.011 0.000 0.225 510 M C -0.049 176.406 176.300 0.258 0.000 1.428 510 M CA 0.190 55.624 55.300 0.223 0.000 1.613 510 M CB -0.311 32.425 32.600 0.227 0.000 1.063 510 M HN 0.387 nan 8.290 nan 0.000 0.593 511 M N 3.672 123.413 119.600 0.236 0.000 2.490 511 M HA 0.514 5.001 4.480 0.011 0.000 0.286 511 M C -2.256 174.211 176.300 0.277 0.000 1.185 511 M CA -0.875 54.516 55.300 0.150 0.000 0.912 511 M CB 1.891 34.337 32.600 -0.258 0.000 1.744 511 M HN 0.392 nan 8.290 nan 0.000 0.494 512 L N 1.507 122.897 121.223 0.279 0.000 2.371 512 L HA 1.107 5.454 4.340 0.011 0.000 0.262 512 L C -0.477 176.557 176.870 0.274 0.000 1.006 512 L CA -0.375 54.675 54.840 0.349 0.000 0.818 512 L CB 1.635 43.848 42.059 0.257 0.000 1.354 512 L HN 0.644 nan 8.230 nan 0.000 0.415 513 G N 0.722 109.686 108.800 0.273 0.000 2.389 513 G HA2 0.674 4.641 3.960 0.011 0.000 0.317 513 G HA3 0.674 4.641 3.960 0.011 0.000 0.317 513 G C -1.213 173.669 174.900 -0.030 0.000 1.137 513 G CA -0.442 44.715 45.100 0.095 0.000 0.870 513 G HN 0.920 nan 8.290 nan 0.000 0.496 514 F N -0.246 119.563 119.950 -0.236 0.000 2.613 514 F HA 0.782 5.315 4.527 0.011 0.000 0.310 514 F C -0.017 175.670 175.800 -0.188 0.000 1.085 514 F CA -1.263 56.503 58.000 -0.390 0.000 0.945 514 F CB 1.321 39.913 39.000 -0.679 0.000 1.298 514 F HN 0.651 nan 8.300 nan 0.000 0.455 515 T N 0.103 114.638 114.554 -0.032 0.000 2.944 515 T HA 0.869 5.226 4.350 0.011 0.000 0.284 515 T C -0.650 174.105 174.700 0.092 0.000 1.010 515 T CA -0.616 61.435 62.100 -0.082 0.000 1.025 515 T CB 1.823 70.656 68.868 -0.058 0.000 1.079 515 T HN 0.717 nan 8.240 nan 0.000 0.516 516 V N 0.000 119.920 119.914 0.010 0.000 2.409 516 V HA 0.000 4.127 4.120 0.011 0.000 0.244 516 V CA 0.000 62.372 62.300 0.120 0.000 1.235 516 V CB 0.000 31.938 31.823 0.191 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556