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 1nss_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IAHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.059 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 I N 1.008 121.609 120.570 0.051 0.000 2.509 3 I HA 0.587 4.752 4.170 -0.008 0.000 0.293 3 I C -0.544 175.599 176.117 0.043 0.000 1.020 3 I CA -0.503 60.829 61.300 0.052 0.000 1.088 3 I CB 2.174 40.208 38.000 0.058 0.000 1.267 3 I HN 0.571 nan 8.210 nan 0.000 0.430 4 K N 6.644 127.064 120.400 0.035 0.000 2.482 4 K HA 0.658 4.974 4.320 -0.008 0.000 0.251 4 K C -1.385 175.235 176.600 0.032 0.000 0.936 4 K CA -0.594 55.713 56.287 0.032 0.000 0.791 4 K CB 2.825 35.339 32.500 0.024 0.000 1.213 4 K HN 0.435 nan 8.250 nan 0.000 0.428 5 I N 3.788 124.388 120.570 0.050 0.000 2.406 5 I HA 0.440 4.605 4.170 -0.008 0.000 0.290 5 I C -0.193 175.965 176.117 0.070 0.000 0.999 5 I CA -0.650 60.690 61.300 0.066 0.000 1.124 5 I CB 1.454 39.522 38.000 0.114 0.000 1.289 5 I HN 0.583 nan 8.210 nan 0.000 0.441 6 R N 2.675 123.216 120.500 0.070 0.000 2.855 6 R HA 0.557 4.893 4.340 -0.008 0.000 0.266 6 R C -1.382 174.997 176.300 0.132 0.000 1.034 6 R CA -0.984 55.171 56.100 0.091 0.000 0.944 6 R CB 1.223 31.572 30.300 0.082 0.000 1.219 6 R HN 0.284 nan 8.270 nan 0.000 0.474 7 D N 0.379 120.863 120.400 0.140 0.000 2.390 7 D HA 0.053 4.688 4.640 -0.008 0.000 0.249 7 D C -0.613 175.842 176.300 0.258 0.000 1.144 7 D CA -0.141 53.960 54.000 0.168 0.000 0.880 7 D CB 0.576 41.445 40.800 0.116 0.000 1.182 7 D HN 0.487 nan 8.370 nan 0.000 0.451 8 F N 2.441 122.425 119.950 0.056 0.000 2.678 8 F HA 0.381 4.903 4.527 -0.008 0.000 0.305 8 F C 0.613 176.447 175.800 0.056 0.000 1.090 8 F CA 0.707 58.740 58.000 0.055 0.000 1.272 8 F CB 0.099 39.130 39.000 0.052 0.000 1.060 8 F HN 0.513 nan 8.300 nan 0.000 0.576 9 G N 0.380 109.210 108.800 0.050 0.000 2.742 9 G HA2 -0.020 3.935 3.960 -0.008 0.000 0.686 9 G HA3 -0.020 3.935 3.960 -0.008 0.000 0.686 9 G C 0.175 175.077 174.900 0.004 0.000 1.220 9 G CA -0.599 44.472 45.100 -0.047 0.000 0.783 9 G HN 0.465 nan 8.290 nan 0.000 0.646 10 L N -0.157 121.066 121.223 -0.001 0.000 4.367 10 L HA -0.225 4.110 4.340 -0.008 0.000 0.424 10 L C 2.137 179.036 176.870 0.049 0.000 1.152 10 L CA 1.728 56.578 54.840 0.016 0.000 0.974 10 L CB -1.395 40.668 42.059 0.007 0.000 2.012 10 L HN 2.977 nan 8.230 nan 0.000 0.922 11 G N -1.158 107.683 108.800 0.068 0.000 2.195 11 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.246 11 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.246 11 G C 0.302 175.284 174.900 0.136 0.000 0.984 11 G CA 0.554 45.708 45.100 0.091 0.000 0.633 11 G HN 0.999 nan 8.290 nan 0.000 0.525 12 S N 0.191 115.987 115.700 0.159 0.000 2.617 12 S HA 0.656 5.122 4.470 -0.008 0.000 0.269 12 S C -0.477 174.275 174.600 0.254 0.000 1.292 12 S CA -0.210 58.121 58.200 0.219 0.000 1.010 12 S CB 2.103 65.453 63.200 0.251 0.000 0.944 12 S HN 0.162 nan 8.310 nan 0.000 0.536 13 D N 0.323 120.863 120.400 0.234 0.000 2.272 13 D HA 0.543 5.178 4.640 -0.008 0.000 0.247 13 D C -1.001 175.315 176.300 0.027 0.000 0.990 13 D CA -0.457 53.650 54.000 0.178 0.000 0.931 13 D CB 1.504 42.431 40.800 0.211 0.000 1.195 13 D HN 0.451 nan 8.370 nan 0.000 0.477 14 L N 1.720 122.921 121.223 -0.037 0.000 2.319 14 L HA 0.476 4.811 4.340 -0.008 0.000 0.281 14 L C -1.317 175.468 176.870 -0.141 0.000 1.005 14 L CA -0.400 54.284 54.840 -0.259 0.000 0.828 14 L CB 0.928 42.790 42.059 -0.328 0.000 1.227 14 L HN 0.262 nan 8.230 nan 0.000 0.415 15 I N 4.173 124.649 120.570 -0.157 0.000 2.328 15 I HA 0.398 4.563 4.170 -0.008 0.000 0.287 15 I C -0.160 175.907 176.117 -0.084 0.000 1.012 15 I CA 0.227 61.482 61.300 -0.074 0.000 1.195 15 I CB 1.378 39.334 38.000 -0.074 0.000 1.350 15 I HN 0.521 nan 8.210 nan 0.000 0.464 16 S N 7.182 122.838 115.700 -0.072 0.000 2.449 16 S HA 0.692 5.157 4.470 -0.008 0.000 0.310 16 S C -0.369 174.214 174.600 -0.028 0.000 1.096 16 S CA -0.691 57.446 58.200 -0.107 0.000 1.095 16 S CB 1.043 64.186 63.200 -0.096 0.000 1.007 16 S HN 0.341 nan 8.310 nan 0.000 0.474 17 L N 2.821 124.026 121.223 -0.031 0.000 2.333 17 L HA 0.561 4.897 4.340 -0.008 0.000 0.280 17 L C -0.287 176.663 176.870 0.133 0.000 1.004 17 L CA -0.584 54.309 54.840 0.089 0.000 0.820 17 L CB 1.640 43.824 42.059 0.209 0.000 1.247 17 L HN 0.475 nan 8.230 nan 0.000 0.416 18 T N 2.005 116.647 114.554 0.146 0.000 2.786 18 T HA 0.303 4.648 4.350 -0.008 0.000 0.283 18 T C -0.036 174.768 174.700 0.173 0.000 0.992 18 T CA -0.755 61.447 62.100 0.169 0.000 0.954 18 T CB 1.249 70.174 68.868 0.096 0.000 0.934 18 T HN 0.671 nan 8.240 nan 0.000 0.440 19 N N 2.407 121.235 118.700 0.213 0.000 2.418 19 N HA 0.267 5.002 4.740 -0.008 0.000 0.283 19 N C 0.920 176.457 175.510 0.045 0.000 1.267 19 N CA -0.763 52.328 53.050 0.068 0.000 0.975 19 N CB 0.590 38.995 38.487 -0.135 0.000 1.167 19 N HN 0.259 nan 8.380 nan 0.000 0.581 20 K N -1.057 119.343 120.400 0.000 0.000 2.211 20 K HA 0.012 4.327 4.320 -0.008 0.000 0.204 20 K C 1.414 178.027 176.600 0.021 0.000 1.047 20 K CA 1.491 57.783 56.287 0.008 0.000 0.935 20 K CB -0.323 32.172 32.500 -0.008 0.000 0.728 20 K HN 0.646 nan 8.250 nan 0.000 0.452 21 A N -0.367 122.471 122.820 0.030 0.000 2.238 21 A HA 0.214 4.529 4.320 -0.008 0.000 0.208 21 A C 1.396 179.019 177.584 0.064 0.000 1.177 21 A CA 0.792 52.856 52.037 0.044 0.000 0.804 21 A CB -0.258 18.772 19.000 0.050 0.000 0.823 21 A HN 0.380 nan 8.150 nan 0.000 0.482 22 G N -1.631 107.217 108.800 0.079 0.000 2.157 22 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.248 22 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.248 22 G C 0.181 175.152 174.900 0.118 0.000 0.979 22 G CA 0.119 45.267 45.100 0.080 0.000 0.650 22 G HN 0.758 nan 8.290 nan 0.000 0.529 23 V N 1.432 121.463 119.914 0.195 0.000 2.583 23 V HA 0.571 4.686 4.120 -0.008 0.000 0.287 23 V C 0.740 177.021 176.094 0.312 0.000 1.051 23 V CA 0.473 62.941 62.300 0.279 0.000 1.010 23 V CB 1.539 33.628 31.823 0.443 0.000 0.988 23 V HN 0.288 nan 8.190 nan 0.000 0.478 24 T N 6.396 121.055 114.554 0.176 0.000 2.779 24 T HA 0.646 4.991 4.350 -0.008 0.000 0.280 24 T C -0.496 174.150 174.700 -0.090 0.000 0.987 24 T CA -0.148 61.984 62.100 0.053 0.000 0.966 24 T CB 1.180 70.058 68.868 0.017 0.000 0.933 24 T HN 0.525 nan 8.240 nan 0.000 0.442 25 I N 3.070 123.413 120.570 -0.378 0.000 2.582 25 I HA 0.611 4.776 4.170 -0.008 0.000 0.292 25 I C -0.635 174.978 176.117 -0.841 0.000 1.066 25 I CA -0.381 60.428 61.300 -0.817 0.000 1.053 25 I CB 1.558 38.652 38.000 -1.509 0.000 1.241 25 I HN 0.760 nan 8.210 nan 0.000 0.421 26 S N 5.525 120.614 115.700 -1.017 0.000 2.548 26 S HA 0.767 5.232 4.470 -0.008 0.000 0.286 26 S C -1.087 172.805 174.600 -1.180 0.000 1.098 26 S CA -0.613 57.063 58.200 -0.873 0.000 0.930 26 S CB 1.729 64.641 63.200 -0.482 0.000 1.070 26 S HN 0.418 nan 8.310 nan 0.000 0.480 27 F N 0.041 119.744 119.950 -0.411 0.000 2.629 27 F HA 0.800 5.322 4.527 -0.008 0.000 0.316 27 F C 0.424 175.976 175.800 -0.413 0.000 1.081 27 F CA -0.769 56.970 58.000 -0.435 0.000 0.954 27 F CB 2.361 41.184 39.000 -0.296 0.000 1.337 27 F HN 0.707 nan 8.300 nan 0.000 0.474 28 T N 0.053 114.469 114.554 -0.230 0.000 2.900 28 T HA 0.232 4.577 4.350 -0.008 0.000 0.295 28 T C 0.351 174.911 174.700 -0.232 0.000 1.044 28 T CA -0.782 61.170 62.100 -0.246 0.000 0.995 28 T CB 0.914 69.595 68.868 -0.312 0.000 1.072 28 T HN 0.697 nan 8.240 nan 0.000 0.473 29 N N 3.259 121.955 118.700 -0.006 0.000 2.515 29 N HA -0.012 4.723 4.740 -0.008 0.000 0.185 29 N C 0.663 176.201 175.510 0.046 0.000 1.109 29 N CA 0.014 53.132 53.050 0.115 0.000 0.903 29 N CB -0.470 38.310 38.487 0.489 0.000 0.969 29 N HN 0.459 nan 8.380 nan 0.000 0.450 30 L N 1.244 122.474 121.223 0.013 0.000 2.536 30 L HA 0.366 4.701 4.340 -0.008 0.000 0.282 30 L C 0.992 177.811 176.870 -0.085 0.000 1.174 30 L CA 0.729 55.595 54.840 0.044 0.000 0.989 30 L CB -0.590 41.508 42.059 0.064 0.000 1.311 30 L HN 0.453 nan 8.230 nan 0.000 0.455 31 G N 3.553 112.344 108.800 -0.015 0.000 2.136 31 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.242 31 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.242 31 G C 0.708 175.224 174.900 -0.641 0.000 0.989 31 G CA -0.019 45.007 45.100 -0.124 0.000 0.682 31 G HN 2.007 nan 8.290 nan 0.000 0.522 32 A N -1.055 121.061 122.820 -1.175 0.000 2.312 32 A HA -0.054 4.261 4.320 -0.008 0.000 0.286 32 A C 0.738 177.827 177.584 -0.825 0.000 1.425 32 A CA 2.524 53.581 52.037 -1.633 0.000 0.748 32 A CB -1.151 16.667 19.000 -1.969 0.000 1.126 32 A HN 1.927 nan 8.150 nan 0.000 0.368 33 R N 0.476 120.584 120.500 -0.654 0.000 2.740 33 R HA 0.755 5.090 4.340 -0.008 0.000 0.282 33 R C -0.300 175.823 176.300 -0.296 0.000 0.969 33 R CA -0.902 54.983 56.100 -0.357 0.000 0.918 33 R CB 1.090 31.178 30.300 -0.352 0.000 1.175 33 R HN 0.740 nan 8.270 nan 0.000 0.464 34 I N 4.627 125.058 120.570 -0.231 0.000 2.441 34 I HA 0.059 4.224 4.170 -0.008 0.000 0.287 34 I C 0.149 176.049 176.117 -0.362 0.000 1.049 34 I CA -0.178 60.884 61.300 -0.398 0.000 1.381 34 I CB 1.462 39.100 38.000 -0.604 0.000 1.409 34 I HN 0.563 nan 8.210 nan 0.000 0.523 35 V N 5.662 125.306 119.914 -0.449 0.000 2.922 35 V HA 0.204 4.319 4.120 -0.008 0.000 0.242 35 V C 0.143 176.122 176.094 -0.193 0.000 1.094 35 V CA 0.693 62.855 62.300 -0.231 0.000 1.106 35 V CB -0.151 31.498 31.823 -0.290 0.000 0.799 35 V HN 0.806 nan 8.190 nan 0.000 0.474 36 D N -2.620 117.573 120.400 -0.345 0.000 2.609 36 D HA 0.381 5.016 4.640 -0.008 0.000 0.239 36 D C -2.376 173.776 176.300 -0.246 0.000 1.229 36 D CA -0.387 53.479 54.000 -0.223 0.000 0.808 36 D CB 2.202 42.916 40.800 -0.143 0.000 1.448 36 D HN -0.063 nan 8.370 nan 0.000 0.433 37 W N 3.575 124.707 121.300 -0.281 0.000 3.089 37 W HA 0.373 5.028 4.660 -0.008 0.000 0.333 37 W C -1.689 174.779 176.519 -0.086 0.000 1.053 37 W CA -0.578 56.588 57.345 -0.299 0.000 1.257 37 W CB 0.629 29.888 29.460 -0.336 0.000 1.281 37 W HN 0.497 nan 8.180 nan 0.000 0.427 38 Q N 3.440 123.319 119.800 0.133 0.000 2.416 38 Q HA 0.740 5.075 4.340 -0.008 0.000 0.281 38 Q C -1.736 174.247 176.000 -0.029 0.000 1.067 38 Q CA -1.191 54.619 55.803 0.011 0.000 0.809 38 Q CB 3.652 32.400 28.738 0.016 0.000 1.418 38 Q HN 0.354 nan 8.270 nan 0.000 0.411 39 K N 1.133 121.484 120.400 -0.082 0.000 2.443 39 K HA 0.236 4.552 4.320 -0.008 0.000 0.252 39 K C -1.079 175.481 176.600 -0.067 0.000 0.933 39 K CA -0.409 55.842 56.287 -0.061 0.000 0.792 39 K CB 1.138 33.587 32.500 -0.085 0.000 1.185 39 K HN 0.728 nan 8.250 nan 0.000 0.425 40 D N 3.308 123.682 120.400 -0.042 0.000 2.701 40 D HA -0.205 4.430 4.640 -0.008 0.000 0.235 40 D C 0.625 176.881 176.300 -0.072 0.000 1.155 40 D CA 1.908 55.881 54.000 -0.046 0.000 0.649 40 D CB -1.162 39.614 40.800 -0.040 0.000 1.050 40 D HN 1.080 nan 8.370 nan 0.000 0.425 41 G N -0.534 108.211 108.800 -0.092 0.000 2.168 41 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.263 41 G HA3 -0.388 3.567 3.960 -0.008 0.000 0.263 41 G C 0.319 175.076 174.900 -0.239 0.000 0.977 41 G CA 0.941 45.955 45.100 -0.143 0.000 0.659 41 G HN 0.639 nan 8.290 nan 0.000 0.533 42 K N 0.602 120.876 120.400 -0.210 0.000 2.164 42 K HA 0.593 4.908 4.320 -0.008 0.000 0.258 42 K C 0.074 176.532 176.600 -0.237 0.000 0.951 42 K CA -0.934 55.211 56.287 -0.237 0.000 0.844 42 K CB 0.577 33.004 32.500 -0.122 0.000 1.099 42 K HN 0.182 nan 8.250 nan 0.000 0.435 43 H N 4.501 123.550 119.070 -0.036 0.000 2.548 43 H HA 0.152 4.703 4.556 -0.008 0.000 0.331 43 H C 0.568 175.893 175.328 -0.004 0.000 1.093 43 H CA -0.085 55.951 56.048 -0.020 0.000 1.367 43 H CB 1.126 30.899 29.762 0.018 0.000 1.455 43 H HN 0.574 nan 8.280 nan 0.000 0.519 44 L N 3.069 124.371 121.223 0.130 0.000 2.513 44 L HA 0.215 4.550 4.340 -0.008 0.000 0.222 44 L C 0.970 177.974 176.870 0.223 0.000 1.096 44 L CA 0.465 55.371 54.840 0.109 0.000 0.857 44 L CB 0.221 42.233 42.059 -0.078 0.000 1.026 44 L HN 0.463 nan 8.230 nan 0.000 0.469 45 I N -3.318 117.335 120.570 0.139 0.000 3.108 45 I HA 0.429 4.594 4.170 -0.008 0.000 0.312 45 I C -0.791 175.306 176.117 -0.034 0.000 1.095 45 I CA -1.005 60.303 61.300 0.013 0.000 1.000 45 I CB 1.874 39.806 38.000 -0.113 0.000 1.229 45 I HN -0.258 nan 8.210 nan 0.000 0.454 46 L N 2.150 123.309 121.223 -0.107 0.000 2.334 46 L HA 0.854 5.189 4.340 -0.008 0.000 0.277 46 L C 0.343 177.131 176.870 -0.136 0.000 1.075 46 L CA -0.311 54.373 54.840 -0.259 0.000 0.804 46 L CB 1.183 42.889 42.059 -0.589 0.000 1.174 46 L HN 0.981 nan 8.230 nan 0.000 0.438 47 G N 1.523 110.242 108.800 -0.136 0.000 2.523 47 G HA2 0.506 4.461 3.960 -0.008 0.000 0.291 47 G HA3 0.506 4.461 3.960 -0.008 0.000 0.291 47 G C -1.600 173.030 174.900 -0.451 0.000 1.450 47 G CA -0.612 44.384 45.100 -0.172 0.000 0.790 47 G HN 0.296 nan 8.290 nan 0.000 0.496 48 F N -0.611 119.235 119.950 -0.172 0.000 2.461 48 F HA 0.432 4.954 4.527 -0.008 0.000 0.337 48 F C 0.967 176.821 175.800 0.090 0.000 1.079 48 F CA -0.860 56.937 58.000 -0.339 0.000 1.032 48 F CB 1.759 40.302 39.000 -0.761 0.000 1.327 48 F HN 0.340 nan 8.300 nan 0.000 0.491 49 D N -0.335 120.225 120.400 0.266 0.000 2.369 49 D HA 0.084 4.719 4.640 -0.008 0.000 0.211 49 D C -0.175 176.145 176.300 0.034 0.000 1.077 49 D CA 0.515 54.673 54.000 0.263 0.000 0.842 49 D CB 0.539 41.469 40.800 0.217 0.000 0.947 49 D HN 0.406 nan 8.370 nan 0.000 0.509 50 S N -1.340 114.201 115.700 -0.266 0.000 2.587 50 S HA 0.534 4.999 4.470 -0.008 0.000 0.269 50 S C 0.722 174.887 174.600 -0.726 0.000 1.154 50 S CA -0.317 57.339 58.200 -0.907 0.000 0.824 50 S CB 1.724 64.644 63.200 -0.467 0.000 1.118 50 S HN -0.108 nan 8.310 nan 0.000 0.462 51 A N 1.566 123.873 122.820 -0.855 0.000 1.883 51 A HA -0.069 4.246 4.320 -0.008 0.000 0.217 51 A C 2.010 179.555 177.584 -0.064 0.000 1.186 51 A CA 2.100 54.015 52.037 -0.204 0.000 0.624 51 A CB -1.133 17.807 19.000 -0.099 0.000 0.822 51 A HN 0.904 nan 8.150 nan 0.000 0.444 52 K N -0.373 119.925 120.400 -0.169 0.000 2.074 52 K HA -0.227 4.088 4.320 -0.008 0.000 0.209 52 K C 1.994 178.454 176.600 -0.232 0.000 1.048 52 K CA 1.884 58.074 56.287 -0.162 0.000 0.926 52 K CB -0.177 32.223 32.500 -0.166 0.000 0.713 52 K HN 0.673 nan 8.250 nan 0.000 0.444 53 E N -0.833 119.158 120.200 -0.348 0.000 2.085 53 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 53 E C 1.942 178.068 176.600 -0.790 0.000 0.994 53 E CA 1.532 57.516 56.400 -0.694 0.000 0.801 53 E CB -0.151 28.997 29.700 -0.919 0.000 0.743 53 E HN 0.399 nan 8.360 nan 0.000 0.453 54 Y N 0.762 120.886 120.300 -0.294 0.000 2.165 54 Y HA -0.199 4.346 4.550 -0.008 0.000 0.286 54 Y C 2.226 178.061 175.900 -0.108 0.000 1.155 54 Y CA 1.025 59.112 58.100 -0.023 0.000 1.164 54 Y CB -0.118 38.437 38.460 0.158 0.000 0.978 54 Y HN 0.022 nan 8.280 nan 0.000 0.513 55 L N -0.646 120.586 121.223 0.016 0.000 2.156 55 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 55 L C 1.968 178.773 176.870 -0.109 0.000 1.095 55 L CA 1.354 56.170 54.840 -0.040 0.000 0.770 55 L CB -0.335 41.699 42.059 -0.041 0.000 0.914 55 L HN 0.285 nan 8.230 nan 0.000 0.439 56 E N -0.260 119.824 120.200 -0.193 0.000 2.140 56 E HA -0.087 4.258 4.350 -0.008 0.000 0.191 56 E C 2.022 178.477 176.600 -0.242 0.000 0.973 56 E CA 0.571 56.846 56.400 -0.208 0.000 0.829 56 E CB 0.314 29.876 29.700 -0.230 0.000 0.781 56 E HN 0.399 nan 8.360 nan 0.000 0.466 57 K N -0.014 120.157 120.400 -0.382 0.000 2.054 57 K HA 0.025 4.340 4.320 -0.008 0.000 0.207 57 K C 0.201 176.697 176.600 -0.173 0.000 1.031 57 K CA 0.826 56.884 56.287 -0.382 0.000 0.952 57 K CB 0.334 32.386 32.500 -0.747 0.000 0.775 57 K HN -0.101 nan 8.250 nan 0.000 0.447 58 D N -1.718 118.644 120.400 -0.063 0.000 2.688 58 D HA 0.233 4.868 4.640 -0.008 0.000 0.210 58 D C -0.806 175.621 176.300 0.211 0.000 1.333 58 D CA -0.305 53.748 54.000 0.089 0.000 0.920 58 D CB 1.687 42.578 40.800 0.152 0.000 1.554 58 D HN 0.114 nan 8.370 nan 0.000 0.579 59 A N 3.135 125.986 122.820 0.052 0.000 2.208 59 A HA 0.037 4.353 4.320 -0.008 0.000 0.209 59 A C 1.089 178.727 177.584 0.090 0.000 1.161 59 A CA 0.668 52.766 52.037 0.102 0.000 0.782 59 A CB -0.454 18.538 19.000 -0.014 0.000 0.816 59 A HN 0.663 nan 8.150 nan 0.000 0.477 60 Y N 0.327 120.734 120.300 0.179 0.000 2.269 60 Y HA 0.042 4.587 4.550 -0.009 0.000 0.294 60 Y C -1.302 174.594 175.900 -0.007 0.000 1.120 60 Y CA -0.396 57.640 58.100 -0.106 0.000 1.159 60 Y CB -1.102 37.074 38.460 -0.474 0.000 1.024 60 Y HN 0.148 nan 8.280 nan 0.000 0.532 61 P HA -0.050 nan 4.420 nan 0.000 0.258 61 P C 0.755 178.267 177.300 0.354 0.000 1.172 61 P CA 2.190 65.602 63.100 0.519 0.000 0.762 61 P CB 0.082 32.072 31.700 0.484 0.000 0.764 62 G N 2.150 111.108 108.800 0.264 0.000 2.184 62 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.264 62 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.264 62 G C 0.494 175.445 174.900 0.085 0.000 0.975 62 G CA 0.141 45.314 45.100 0.122 0.000 0.642 62 G HN 0.861 nan 8.290 nan 0.000 0.536 63 A N -0.385 122.503 122.820 0.113 0.000 2.287 63 A HA 0.735 5.050 4.320 -0.008 0.000 0.273 63 A C 0.653 178.300 177.584 0.106 0.000 1.091 63 A CA 0.834 52.910 52.037 0.063 0.000 0.817 63 A CB 0.519 19.590 19.000 0.118 0.000 1.069 63 A HN 0.673 nan 8.150 nan 0.000 0.492 64 T N 1.244 115.823 114.554 0.042 0.000 2.749 64 T HA 0.475 4.820 4.350 -0.008 0.000 0.295 64 T C 0.036 174.815 174.700 0.132 0.000 0.936 64 T CA -0.039 62.114 62.100 0.087 0.000 1.060 64 T CB 0.093 68.928 68.868 -0.055 0.000 0.904 64 T HN 1.005 nan 8.240 nan 0.000 0.500 65 V N 1.273 121.226 119.914 0.066 0.000 2.715 65 V HA 1.096 5.211 4.120 -0.008 0.000 0.310 65 V C 0.273 176.347 176.094 -0.032 0.000 1.054 65 V CA -0.452 61.852 62.300 0.005 0.000 0.928 65 V CB 1.367 33.033 31.823 -0.262 0.000 1.007 65 V HN 1.074 nan 8.190 nan 0.000 0.437 66 G N 2.843 111.646 108.800 0.005 0.000 2.323 66 G HA2 0.423 4.378 3.960 -0.008 0.000 0.291 66 G HA3 0.423 4.378 3.960 -0.008 0.000 0.291 66 G C -2.919 171.914 174.900 -0.112 0.000 1.278 66 G CA 0.121 45.139 45.100 -0.137 0.000 0.860 66 G HN 0.461 nan 8.290 nan 0.000 0.504 67 P HA 0.071 nan 4.420 nan 0.000 0.219 67 P C 0.922 177.897 177.300 -0.542 0.000 1.146 67 P CA 1.803 64.597 63.100 -0.509 0.000 0.808 67 P CB -0.072 31.319 31.700 -0.516 0.000 0.779 68 T N -2.803 111.614 114.554 -0.228 0.000 2.792 68 T HA 0.747 5.092 4.350 -0.008 0.000 0.280 68 T C -0.272 174.410 174.700 -0.030 0.000 0.990 68 T CA -1.053 60.982 62.100 -0.108 0.000 0.960 68 T CB 1.864 70.783 68.868 0.086 0.000 0.939 68 T HN 0.031 nan 8.240 nan 0.000 0.439 69 A N 2.627 125.413 122.820 -0.058 0.000 2.309 69 A HA 0.940 5.256 4.320 -0.008 0.000 0.298 69 A C 1.043 178.691 177.584 0.105 0.000 1.165 69 A CA 0.246 52.326 52.037 0.072 0.000 0.821 69 A CB -0.229 18.747 19.000 -0.041 0.000 1.102 69 A HN 2.230 nan 8.150 nan 0.000 0.500 70 G N 1.360 110.280 108.800 0.200 0.000 2.526 70 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.250 70 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.250 70 G C -0.593 174.203 174.900 -0.173 0.000 1.289 70 G CA -0.581 44.477 45.100 -0.069 0.000 0.947 70 G HN 0.959 nan 8.290 nan 0.000 0.517 71 R N -0.742 119.664 120.500 -0.157 0.000 2.407 71 R HA 0.655 4.990 4.340 -0.008 0.000 0.303 71 R C -0.310 175.948 176.300 -0.070 0.000 0.981 71 R CA -0.612 55.411 56.100 -0.129 0.000 0.905 71 R CB 1.413 31.632 30.300 -0.135 0.000 1.099 71 R HN 0.418 nan 8.270 nan 0.000 0.459 72 I N 2.724 123.266 120.570 -0.047 0.000 2.354 72 I HA 0.176 4.341 4.170 -0.008 0.000 0.286 72 I C 0.181 176.279 176.117 -0.031 0.000 1.007 72 I CA -0.709 60.574 61.300 -0.029 0.000 1.167 72 I CB 1.540 39.533 38.000 -0.012 0.000 1.320 72 I HN 0.406 nan 8.210 nan 0.000 0.458 73 K N 6.678 127.059 120.400 -0.032 0.000 2.491 73 K HA -0.103 4.212 4.320 -0.008 0.000 0.279 73 K C 0.100 176.687 176.600 -0.022 0.000 1.026 73 K CA 0.573 56.843 56.287 -0.029 0.000 1.070 73 K CB 0.255 32.739 32.500 -0.028 0.000 0.887 73 K HN 0.638 nan 8.250 nan 0.000 0.481 74 D N 2.944 123.332 120.400 -0.020 0.000 3.070 74 D HA -0.209 4.426 4.640 -0.008 0.000 0.220 74 D C 0.646 176.935 176.300 -0.018 0.000 1.176 74 D CA 1.551 55.541 54.000 -0.017 0.000 0.924 74 D CB -1.389 39.402 40.800 -0.015 0.000 1.124 74 D HN 1.046 nan 8.370 nan 0.000 0.411 75 G N -0.256 108.531 108.800 -0.021 0.000 2.233 75 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.270 75 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.270 75 G C 0.031 174.911 174.900 -0.034 0.000 1.011 75 G CA 0.647 45.729 45.100 -0.029 0.000 0.762 75 G HN 0.535 nan 8.290 nan 0.000 0.511 76 L N 0.908 122.118 121.223 -0.021 0.000 2.282 76 L HA 0.803 5.138 4.340 -0.008 0.000 0.288 76 L C 0.234 177.106 176.870 0.004 0.000 1.033 76 L CA -1.060 53.775 54.840 -0.007 0.000 0.807 76 L CB 1.905 43.960 42.059 -0.005 0.000 1.209 76 L HN 0.707 nan 8.230 nan 0.000 0.423 77 V N 2.005 121.935 119.914 0.027 0.000 2.962 77 V HA 0.684 4.799 4.120 -0.008 0.000 0.313 77 V C -0.739 175.417 176.094 0.103 0.000 1.099 77 V CA -1.008 61.317 62.300 0.042 0.000 0.971 77 V CB 1.853 33.683 31.823 0.011 0.000 1.028 77 V HN 0.782 nan 8.190 nan 0.000 0.430 78 K N 2.615 123.069 120.400 0.090 0.000 2.307 78 K HA 0.760 5.076 4.320 -0.008 0.000 0.263 78 K C -1.360 175.317 176.600 0.128 0.000 0.973 78 K CA -0.518 55.842 56.287 0.121 0.000 0.846 78 K CB 1.494 34.035 32.500 0.069 0.000 1.100 78 K HN 0.809 nan 8.250 nan 0.000 0.438 79 I N 2.959 123.659 120.570 0.218 0.000 2.418 79 I HA 0.132 4.297 4.170 -0.008 0.000 0.287 79 I C -0.174 176.040 176.117 0.163 0.000 1.008 79 I CA -0.578 60.795 61.300 0.122 0.000 1.104 79 I CB 1.998 39.946 38.000 -0.087 0.000 1.264 79 I HN 0.694 nan 8.210 nan 0.000 0.438 80 S N 4.709 120.464 115.700 0.091 0.000 3.631 80 S HA -0.209 4.256 4.470 -0.008 0.000 0.366 80 S C 1.223 175.871 174.600 0.080 0.000 0.993 80 S CA 0.893 59.141 58.200 0.079 0.000 1.167 80 S CB -1.099 62.149 63.200 0.080 0.000 0.909 80 S HN 1.344 nan 8.310 nan 0.000 0.478 81 G N 0.010 108.853 108.800 0.072 0.000 2.189 81 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.267 81 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.267 81 G C -0.102 174.831 174.900 0.054 0.000 0.975 81 G CA 0.997 46.129 45.100 0.053 0.000 0.644 81 G HN 0.773 nan 8.290 nan 0.000 0.537 82 K N 0.697 121.157 120.400 0.099 0.000 2.164 82 K HA 0.438 4.753 4.320 -0.008 0.000 0.258 82 K C -1.060 175.566 176.600 0.044 0.000 0.951 82 K CA -0.806 55.502 56.287 0.034 0.000 0.844 82 K CB 0.783 33.282 32.500 -0.001 0.000 1.099 82 K HN 0.008 nan 8.250 nan 0.000 0.435 83 D N 2.500 122.850 120.400 -0.084 0.000 2.304 83 D HA 0.185 4.820 4.640 -0.008 0.000 0.250 83 D C -0.969 175.212 176.300 -0.198 0.000 1.107 83 D CA 0.378 54.349 54.000 -0.049 0.000 0.885 83 D CB 0.481 41.245 40.800 -0.061 0.000 1.192 83 D HN 0.306 nan 8.370 nan 0.000 0.436 84 Y N 0.846 121.122 120.300 -0.041 0.000 2.391 84 Y HA 0.424 4.972 4.550 -0.002 0.000 0.341 84 Y C 0.111 175.962 175.900 -0.081 0.000 0.965 84 Y CA -0.854 57.211 58.100 -0.059 0.000 1.067 84 Y CB 1.396 39.812 38.460 -0.073 0.000 1.199 84 Y HN 0.152 nan 8.280 nan 0.000 0.450 85 I N 5.045 125.642 120.570 0.044 0.000 2.321 85 I HA 0.305 4.471 4.170 -0.008 0.000 0.291 85 I C -0.518 175.578 176.117 -0.036 0.000 0.998 85 I CA -0.243 61.054 61.300 -0.005 0.000 1.227 85 I CB 0.578 38.567 38.000 -0.018 0.000 1.368 85 I HN 0.366 nan 8.210 nan 0.000 0.466 86 L N 5.232 126.397 121.223 -0.097 0.000 2.439 86 L HA 0.332 4.667 4.340 -0.008 0.000 0.259 86 L C 0.915 177.749 176.870 -0.060 0.000 1.129 86 L CA -0.721 54.016 54.840 -0.171 0.000 0.803 86 L CB 0.363 42.216 42.059 -0.342 0.000 1.161 86 L HN 0.622 nan 8.230 nan 0.000 0.462 87 N N 1.420 120.110 118.700 -0.017 0.000 2.357 87 N HA -0.059 4.676 4.740 -0.008 0.000 0.257 87 N C -1.024 174.509 175.510 0.039 0.000 1.250 87 N CA 0.232 53.304 53.050 0.037 0.000 0.862 87 N CB 0.555 39.095 38.487 0.088 0.000 1.066 87 N HN 0.534 nan 8.380 nan 0.000 0.468 88 Q N 2.110 121.929 119.800 0.032 0.000 2.347 88 Q HA 0.211 4.546 4.340 -0.008 0.000 0.262 88 Q C 0.064 176.088 176.000 0.041 0.000 0.980 88 Q CA -0.675 55.144 55.803 0.027 0.000 0.867 88 Q CB 0.970 29.715 28.738 0.012 0.000 1.242 88 Q HN 0.643 nan 8.270 nan 0.000 0.453 89 N N 1.590 120.320 118.700 0.051 0.000 2.194 89 N HA 0.008 4.743 4.740 -0.008 0.000 0.231 89 N C -0.592 174.951 175.510 0.054 0.000 1.247 89 N CA -0.097 52.992 53.050 0.065 0.000 0.884 89 N CB 0.901 39.450 38.487 0.104 0.000 1.146 89 N HN 0.548 nan 8.380 nan 0.000 0.516 90 E N 0.752 120.969 120.200 0.030 0.000 2.908 90 E HA 0.400 4.745 4.350 -0.008 0.000 0.291 90 E C 0.041 176.645 176.600 0.007 0.000 1.154 90 E CA -0.099 56.311 56.400 0.018 0.000 0.784 90 E CB 0.084 29.779 29.700 -0.007 0.000 1.500 90 E HN 0.320 nan 8.360 nan 0.000 0.382 91 G N 4.072 112.880 108.800 0.013 0.000 2.552 91 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.265 91 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.265 91 G C -1.749 173.153 174.900 0.004 0.000 1.234 91 G CA -0.009 45.095 45.100 0.007 0.000 0.944 91 G HN 0.467 nan 8.290 nan 0.000 0.568 92 P HA 0.163 nan 4.420 nan 0.000 0.245 92 P C 0.581 177.876 177.300 -0.009 0.000 1.212 92 P CA 0.784 63.882 63.100 -0.005 0.000 0.774 92 P CB 0.262 31.957 31.700 -0.008 0.000 0.999 93 Q N -0.188 119.604 119.800 -0.013 0.000 2.260 93 Q HA 0.371 4.706 4.340 -0.008 0.000 0.242 93 Q C -0.095 175.898 176.000 -0.012 0.000 0.932 93 Q CA 0.289 56.079 55.803 -0.022 0.000 0.891 93 Q CB 0.407 29.121 28.738 -0.040 0.000 1.222 93 Q HN -0.167 nan 8.270 nan 0.000 0.453 94 T N 2.321 116.867 114.554 -0.012 0.000 2.753 94 T HA 0.465 4.811 4.350 -0.008 0.000 0.297 94 T C -1.011 173.684 174.700 -0.008 0.000 0.981 94 T CA -0.472 61.637 62.100 0.014 0.000 0.956 94 T CB 0.067 68.948 68.868 0.022 0.000 0.936 94 T HN 0.308 nan 8.240 nan 0.000 0.463 95 L N 5.410 126.622 121.223 -0.019 0.000 2.296 95 L HA 0.467 4.802 4.340 -0.008 0.000 0.286 95 L C 0.109 176.937 176.870 -0.071 0.000 1.023 95 L CA -0.033 54.716 54.840 -0.153 0.000 0.812 95 L CB 0.164 42.102 42.059 -0.203 0.000 1.223 95 L HN 0.691 nan 8.230 nan 0.000 0.421 96 H N 4.225 123.278 119.070 -0.029 0.000 2.713 96 H HA -0.169 4.383 4.556 -0.008 0.000 0.311 96 H C 1.259 176.648 175.328 0.101 0.000 1.175 96 H CA 0.995 57.031 56.048 -0.021 0.000 1.143 96 H CB -1.502 28.165 29.762 -0.158 0.000 1.434 96 H HN 1.148 nan 8.280 nan 0.000 0.418 97 G N -2.025 106.920 108.800 0.242 0.000 2.176 97 G HA2 0.084 4.040 3.960 -0.008 0.000 0.253 97 G HA3 0.084 4.040 3.960 -0.008 0.000 0.253 97 G C 1.000 176.102 174.900 0.337 0.000 0.979 97 G CA 0.989 46.263 45.100 0.290 0.000 0.641 97 G HN 1.821 nan 8.290 nan 0.000 0.530 98 G N -0.624 108.335 108.800 0.265 0.000 2.655 98 G HA2 0.389 4.344 3.960 -0.008 0.000 0.680 98 G HA3 0.389 4.344 3.960 -0.008 0.000 0.680 98 G C -0.115 174.925 174.900 0.233 0.000 1.302 98 G CA 0.516 45.748 45.100 0.219 0.000 0.872 98 G HN 1.951 nan 8.290 nan 0.000 0.540 99 E N 0.333 120.636 120.200 0.172 0.000 2.418 99 E HA 0.422 4.767 4.350 -0.008 0.000 0.261 99 E C 0.070 176.746 176.600 0.127 0.000 1.070 99 E CA 0.384 56.874 56.400 0.151 0.000 0.931 99 E CB 0.497 30.254 29.700 0.096 0.000 0.954 99 E HN 0.613 nan 8.360 nan 0.000 0.439 100 E N -0.164 120.083 120.200 0.078 0.000 2.328 100 E HA -0.213 4.132 4.350 -0.008 0.000 0.233 100 E C -0.337 176.260 176.600 -0.004 0.000 1.219 100 E CA 0.968 57.359 56.400 -0.015 0.000 0.717 100 E CB -1.734 27.967 29.700 0.001 0.000 1.210 100 E HN 0.556 nan 8.360 nan 0.000 0.381 101 S N -0.574 115.172 115.700 0.077 0.000 2.602 101 S HA 0.325 4.790 4.470 -0.008 0.000 0.257 101 S C 1.999 176.652 174.600 0.088 0.000 1.250 101 S CA 0.077 58.372 58.200 0.158 0.000 0.986 101 S CB 0.443 63.850 63.200 0.346 0.000 1.040 101 S HN 0.422 nan 8.310 nan 0.000 0.562 102 I N 0.790 121.489 120.570 0.215 0.000 2.530 102 I HA -0.141 4.024 4.170 -0.008 0.000 0.257 102 I C 1.896 178.255 176.117 0.403 0.000 1.179 102 I CA 1.735 63.197 61.300 0.270 0.000 1.440 102 I CB -0.804 37.392 38.000 0.327 0.000 1.087 102 I HN 0.704 nan 8.210 nan 0.000 0.440 103 H N 1.272 120.477 119.070 0.226 0.000 2.547 103 H HA 0.027 4.578 4.556 -0.008 0.000 0.272 103 H C 1.664 177.056 175.328 0.106 0.000 0.989 103 H CA 1.290 57.434 56.048 0.159 0.000 1.214 103 H CB -0.946 28.883 29.762 0.112 0.000 1.389 103 H HN 0.559 nan 8.280 nan 0.000 0.577 104 T N -2.003 112.337 114.554 -0.357 0.000 3.092 104 T HA 0.206 4.551 4.350 -0.008 0.000 0.258 104 T C 0.487 175.159 174.700 -0.047 0.000 1.031 104 T CA -0.664 61.288 62.100 -0.246 0.000 0.925 104 T CB 0.546 69.203 68.868 -0.352 0.000 1.036 104 T HN -0.013 nan 8.240 nan 0.000 0.544 105 K N 1.271 121.709 120.400 0.064 0.000 2.123 105 K HA 0.534 4.849 4.320 -0.008 0.000 0.248 105 K C -0.542 176.213 176.600 0.258 0.000 0.969 105 K CA -0.847 55.497 56.287 0.096 0.000 0.882 105 K CB 1.907 34.405 32.500 -0.003 0.000 1.080 105 K HN 0.224 nan 8.250 nan 0.000 0.441 106 L N 2.143 123.482 121.223 0.193 0.000 2.260 106 L HA 0.256 4.591 4.340 -0.008 0.000 0.289 106 L C -0.575 176.488 176.870 0.323 0.000 1.057 106 L CA -0.710 54.295 54.840 0.274 0.000 0.811 106 L CB 0.330 42.499 42.059 0.184 0.000 1.184 106 L HN 0.353 nan 8.230 nan 0.000 0.429 107 W N 2.176 123.569 121.300 0.154 0.000 2.375 107 W HA 0.379 5.035 4.660 -0.008 0.000 0.336 107 W C 0.757 177.454 176.519 0.296 0.000 1.160 107 W CA -0.571 56.900 57.345 0.210 0.000 1.266 107 W CB 1.139 30.759 29.460 0.267 0.000 1.195 107 W HN 0.415 nan 8.180 nan 0.000 0.599 108 T N 0.117 114.917 114.554 0.410 0.000 2.849 108 T HA 0.601 4.946 4.350 -0.008 0.000 0.284 108 T C -0.909 174.034 174.700 0.405 0.000 1.004 108 T CA -0.245 62.033 62.100 0.298 0.000 1.021 108 T CB 0.977 69.915 68.868 0.117 0.000 1.013 108 T HN 0.445 nan 8.240 nan 0.000 0.527 109 Y N -2.258 118.096 120.300 0.091 0.000 2.656 109 Y HA 0.775 5.321 4.550 -0.008 0.000 0.334 109 Y C -1.326 174.505 175.900 -0.115 0.000 1.179 109 Y CA -1.278 56.760 58.100 -0.102 0.000 1.050 109 Y CB 1.388 39.580 38.460 -0.446 0.000 1.308 109 Y HN 0.752 nan 8.280 nan 0.000 0.456 110 E N 1.516 121.674 120.200 -0.070 0.000 2.308 110 E HA 0.585 4.930 4.350 -0.008 0.000 0.275 110 E C -1.727 174.878 176.600 0.009 0.000 0.890 110 E CA -1.186 55.163 56.400 -0.087 0.000 0.754 110 E CB 3.290 32.947 29.700 -0.073 0.000 1.207 110 E HN 0.554 nan 8.360 nan 0.000 0.426 111 V N 2.074 122.011 119.914 0.038 0.000 2.472 111 V HA 0.397 4.512 4.120 -0.008 0.000 0.290 111 V C -0.202 175.899 176.094 0.011 0.000 1.037 111 V CA -0.280 62.042 62.300 0.036 0.000 0.908 111 V CB 1.775 33.646 31.823 0.080 0.000 0.985 111 V HN 0.682 nan 8.190 nan 0.000 0.454 112 T N 3.239 117.797 114.554 0.006 0.000 2.864 112 T HA 0.244 4.589 4.350 -0.008 0.000 0.299 112 T C -0.772 173.937 174.700 0.015 0.000 1.011 112 T CA -0.374 61.729 62.100 0.006 0.000 0.975 112 T CB 0.940 69.807 68.868 -0.002 0.000 0.962 112 T HN 0.737 nan 8.240 nan 0.000 0.448 113 D N 3.404 123.815 120.400 0.017 0.000 2.347 113 D HA 0.233 4.869 4.640 -0.008 0.000 0.235 113 D C 0.424 176.732 176.300 0.013 0.000 1.149 113 D CA -0.505 53.508 54.000 0.022 0.000 0.850 113 D CB 0.813 41.627 40.800 0.023 0.000 1.061 113 D HN 0.442 nan 8.370 nan 0.000 0.487 114 L N 3.293 124.522 121.223 0.011 0.000 2.818 114 L HA 0.343 4.678 4.340 -0.008 0.000 0.243 114 L C 1.685 178.554 176.870 -0.001 0.000 1.185 114 L CA -0.045 54.797 54.840 0.002 0.000 0.988 114 L CB -0.023 42.035 42.059 -0.002 0.000 1.292 114 L HN 0.717 nan 8.230 nan 0.000 0.519 115 G N 1.056 109.858 108.800 0.003 0.000 4.269 115 G HA2 -0.415 3.540 3.960 -0.008 0.000 0.290 115 G HA3 -0.415 3.540 3.960 -0.008 0.000 0.290 115 G C 0.997 175.892 174.900 -0.008 0.000 1.570 115 G CA 0.417 45.516 45.100 -0.001 0.000 1.072 115 G HN 0.281 nan 8.290 nan 0.000 0.681 116 A N 0.989 123.798 122.820 -0.018 0.000 2.067 116 A HA 0.446 4.761 4.320 -0.008 0.000 0.219 116 A C 1.067 178.622 177.584 -0.048 0.000 1.158 116 A CA 2.362 54.378 52.037 -0.035 0.000 0.661 116 A CB -0.153 18.825 19.000 -0.037 0.000 0.801 116 A HN 0.858 nan 8.150 nan 0.000 0.452 117 E N -0.693 119.492 120.200 -0.025 0.000 2.293 117 E HA 0.552 4.898 4.350 -0.008 0.000 0.270 117 E C -1.914 174.698 176.600 0.021 0.000 0.879 117 E CA -0.570 55.824 56.400 -0.010 0.000 0.756 117 E CB 2.220 31.915 29.700 -0.008 0.000 1.208 117 E HN -0.024 nan 8.360 nan 0.000 0.428 118 V N 3.463 123.412 119.914 0.059 0.000 2.604 118 V HA 0.370 4.485 4.120 -0.008 0.000 0.305 118 V C -0.677 175.467 176.094 0.084 0.000 1.043 118 V CA -0.750 61.594 62.300 0.073 0.000 0.888 118 V CB 1.801 33.682 31.823 0.096 0.000 0.995 118 V HN 0.709 nan 8.190 nan 0.000 0.429 119 Q N 2.420 122.245 119.800 0.043 0.000 2.377 119 Q HA 0.773 5.108 4.340 -0.008 0.000 0.271 119 Q C -1.472 174.508 176.000 -0.033 0.000 1.077 119 Q CA -0.817 54.995 55.803 0.015 0.000 0.820 119 Q CB 3.071 31.809 28.738 0.001 0.000 1.347 119 Q HN 0.555 nan 8.270 nan 0.000 0.444 120 V N 2.107 121.955 119.914 -0.111 0.000 2.409 120 V HA 0.329 4.444 4.120 -0.008 0.000 0.290 120 V C -0.609 175.273 176.094 -0.354 0.000 1.017 120 V CA -0.738 61.397 62.300 -0.275 0.000 0.841 120 V CB 1.389 32.959 31.823 -0.422 0.000 1.003 120 V HN 0.592 nan 8.190 nan 0.000 0.426 121 K N 4.986 125.222 120.400 -0.273 0.000 2.281 121 K HA 0.566 4.881 4.320 -0.008 0.000 0.272 121 K C -1.333 175.175 176.600 -0.152 0.000 1.048 121 K CA -0.415 55.784 56.287 -0.147 0.000 0.898 121 K CB 0.644 33.126 32.500 -0.030 0.000 1.128 121 K HN 0.454 nan 8.250 nan 0.000 0.460 122 F N 1.554 121.576 119.950 0.121 0.000 2.399 122 F HA 0.323 4.845 4.527 -0.008 0.000 0.334 122 F C 0.359 176.434 175.800 0.457 0.000 1.097 122 F CA -0.335 57.831 58.000 0.277 0.000 1.076 122 F CB 1.975 41.014 39.000 0.064 0.000 1.162 122 F HN 0.340 nan 8.300 nan 0.000 0.495 123 S N 3.262 119.379 115.700 0.695 0.000 2.548 123 S HA 0.821 5.286 4.470 -0.008 0.000 0.286 123 S C -1.636 173.050 174.600 0.142 0.000 1.098 123 S CA -0.638 57.820 58.200 0.430 0.000 0.930 123 S CB 2.215 65.532 63.200 0.195 0.000 1.070 123 S HN 0.499 nan 8.310 nan 0.000 0.480 124 L N 2.064 123.147 121.223 -0.234 0.000 2.545 124 L HA 0.657 4.992 4.340 -0.008 0.000 0.258 124 L C -1.782 174.880 176.870 -0.347 0.000 0.942 124 L CA -0.425 54.082 54.840 -0.554 0.000 0.855 124 L CB 1.918 43.051 42.059 -1.544 0.000 1.374 124 L HN 0.493 nan 8.230 nan 0.000 0.411 125 V N 2.822 122.582 119.914 -0.256 0.000 2.370 125 V HA 0.529 4.644 4.120 -0.008 0.000 0.283 125 V C 0.054 176.050 176.094 -0.164 0.000 1.023 125 V CA -0.388 61.812 62.300 -0.167 0.000 0.857 125 V CB 1.507 33.267 31.823 -0.105 0.000 0.985 125 V HN 0.788 nan 8.190 nan 0.000 0.443 126 S N 5.105 120.723 115.700 -0.136 0.000 2.410 126 S HA 0.359 4.824 4.470 -0.008 0.000 0.304 126 S C 0.166 174.731 174.600 -0.058 0.000 1.095 126 S CA -0.738 57.403 58.200 -0.099 0.000 1.089 126 S CB -0.177 62.969 63.200 -0.089 0.000 0.968 126 S HN 0.813 nan 8.310 nan 0.000 0.480 127 N N 3.500 122.176 118.700 -0.039 0.000 2.374 127 N HA 0.057 4.792 4.740 -0.008 0.000 0.241 127 N C -0.387 175.128 175.510 0.007 0.000 1.262 127 N CA 0.094 53.133 53.050 -0.017 0.000 0.880 127 N CB 0.295 38.777 38.487 -0.009 0.000 1.105 127 N HN 0.692 nan 8.380 nan 0.000 0.438 128 D N 0.018 120.424 120.400 0.009 0.000 2.458 128 D HA 0.222 4.857 4.640 -0.008 0.000 0.243 128 D C 1.176 177.505 176.300 0.048 0.000 1.146 128 D CA 1.441 55.457 54.000 0.027 0.000 0.877 128 D CB 0.095 40.907 40.800 0.020 0.000 1.176 128 D HN 0.675 nan 8.370 nan 0.000 0.461 129 G N 2.547 111.391 108.800 0.074 0.000 2.199 129 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.254 129 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.254 129 G C 0.573 175.536 174.900 0.106 0.000 0.982 129 G CA 0.337 45.489 45.100 0.088 0.000 0.632 129 G HN 0.709 nan 8.290 nan 0.000 0.529 130 T N 1.923 116.545 114.554 0.112 0.000 2.792 130 T HA 0.330 4.676 4.350 -0.008 0.000 0.286 130 T C 1.034 175.871 174.700 0.228 0.000 0.970 130 T CA 0.975 63.150 62.100 0.125 0.000 1.187 130 T CB 0.179 69.097 68.868 0.082 0.000 0.915 130 T HN 0.589 nan 8.240 nan 0.000 0.529 131 N N 2.102 120.908 118.700 0.177 0.000 2.708 131 N HA -0.232 4.503 4.740 -0.008 0.000 0.251 131 N C 1.147 176.726 175.510 0.116 0.000 1.123 131 N CA 1.799 54.968 53.050 0.198 0.000 0.739 131 N CB -1.388 37.283 38.487 0.307 0.000 1.113 131 N HN 1.156 nan 8.380 nan 0.000 0.561 132 G N -2.690 106.160 108.800 0.084 0.000 2.195 132 G HA2 -0.360 3.596 3.960 -0.008 0.000 0.246 132 G HA3 -0.360 3.596 3.960 -0.008 0.000 0.246 132 G C -0.084 174.790 174.900 -0.042 0.000 0.984 132 G CA 0.275 45.377 45.100 0.003 0.000 0.633 132 G HN 0.431 nan 8.290 nan 0.000 0.525 133 Y N 2.159 122.474 120.300 0.025 0.000 2.359 133 Y HA 0.464 5.011 4.550 -0.006 0.000 0.334 133 Y C -1.642 174.229 175.900 -0.048 0.000 1.058 133 Y CA -1.979 56.105 58.100 -0.025 0.000 1.244 133 Y CB 0.885 39.347 38.460 0.003 0.000 1.187 133 Y HN 0.008 nan 8.280 nan 0.000 0.510 134 P HA 0.271 nan 4.420 nan 0.000 0.271 134 P C 0.161 177.472 177.300 0.018 0.000 1.218 134 P CA 0.131 63.219 63.100 -0.020 0.000 0.780 134 P CB 1.362 32.971 31.700 -0.151 0.000 0.901 135 G N 1.214 110.019 108.800 0.009 0.000 2.694 135 G HA2 0.380 4.335 3.960 -0.008 0.000 0.246 135 G HA3 0.380 4.335 3.960 -0.008 0.000 0.246 135 G C -1.130 173.762 174.900 -0.014 0.000 1.205 135 G CA -0.758 44.336 45.100 -0.010 0.000 0.891 135 G HN 0.595 nan 8.290 nan 0.000 0.515 136 K N -0.384 120.002 120.400 -0.022 0.000 2.219 136 K HA 0.538 4.854 4.320 -0.008 0.000 0.258 136 K C -0.696 175.865 176.600 -0.065 0.000 1.008 136 K CA -0.079 56.186 56.287 -0.037 0.000 0.928 136 K CB 1.159 33.636 32.500 -0.039 0.000 0.983 136 K HN 0.322 nan 8.250 nan 0.000 0.484 137 I N 1.873 122.389 120.570 -0.090 0.000 2.410 137 I HA 0.150 4.316 4.170 -0.008 0.000 0.286 137 I C -0.461 175.568 176.117 -0.147 0.000 1.009 137 I CA -0.734 60.475 61.300 -0.151 0.000 1.111 137 I CB 1.768 39.648 38.000 -0.201 0.000 1.262 137 I HN 0.621 nan 8.210 nan 0.000 0.443 138 E N 7.660 127.777 120.200 -0.138 0.000 2.130 138 E HA 0.505 4.850 4.350 -0.008 0.000 0.284 138 E C -0.856 175.682 176.600 -0.103 0.000 1.018 138 E CA -0.360 55.979 56.400 -0.102 0.000 0.817 138 E CB 1.546 31.207 29.700 -0.066 0.000 1.078 138 E HN 0.485 nan 8.360 nan 0.000 0.396 139 M N 1.587 121.150 119.600 -0.063 0.000 2.598 139 M HA 0.382 4.857 4.480 -0.008 0.000 0.317 139 M C -0.347 176.076 176.300 0.205 0.000 1.179 139 M CA -0.739 54.595 55.300 0.058 0.000 0.936 139 M CB 2.276 34.982 32.600 0.177 0.000 1.713 139 M HN 0.438 nan 8.290 nan 0.000 0.460 140 S N 0.705 116.581 115.700 0.294 0.000 2.536 140 S HA 0.847 5.312 4.470 -0.008 0.000 0.271 140 S C -1.440 173.319 174.600 0.264 0.000 1.134 140 S CA -0.790 57.614 58.200 0.340 0.000 0.897 140 S CB 1.762 65.084 63.200 0.203 0.000 1.094 140 S HN 0.478 nan 8.310 nan 0.000 0.473 141 V N 2.320 122.346 119.914 0.187 0.000 2.577 141 V HA 0.604 4.720 4.120 -0.008 0.000 0.303 141 V C -0.470 175.543 176.094 -0.135 0.000 1.042 141 V CA -0.445 61.761 62.300 -0.156 0.000 0.872 141 V CB 2.031 33.614 31.823 -0.399 0.000 0.998 141 V HN 1.039 nan 8.190 nan 0.000 0.423 142 T N 4.380 118.798 114.554 -0.227 0.000 2.770 142 T HA 0.480 4.825 4.350 -0.008 0.000 0.283 142 T C -0.541 174.011 174.700 -0.247 0.000 0.988 142 T CA -0.372 61.648 62.100 -0.134 0.000 0.957 142 T CB 0.253 69.116 68.868 -0.008 0.000 0.930 142 T HN 0.569 nan 8.240 nan 0.000 0.443 143 H N 2.103 121.102 119.070 -0.119 0.000 2.467 143 H HA 0.606 5.157 4.556 -0.008 0.000 0.326 143 H C 0.206 175.476 175.328 -0.096 0.000 1.094 143 H CA -0.345 55.605 56.048 -0.165 0.000 1.253 143 H CB 1.590 30.897 29.762 -0.758 0.000 1.439 143 H HN 0.717 nan 8.280 nan 0.000 0.479 144 S N 2.833 118.691 115.700 0.262 0.000 2.595 144 S HA 0.624 5.089 4.470 -0.008 0.000 0.281 144 S C -1.271 173.615 174.600 0.476 0.000 1.117 144 S CA -0.863 57.489 58.200 0.253 0.000 0.873 144 S CB 2.428 65.712 63.200 0.140 0.000 1.108 144 S HN 0.339 nan 8.310 nan 0.000 0.477 145 F N 2.183 122.245 119.950 0.186 0.000 2.569 145 F HA 0.662 5.184 4.527 -0.008 0.000 0.312 145 F C -1.277 174.595 175.800 0.120 0.000 1.109 145 F CA -0.946 57.158 58.000 0.174 0.000 0.919 145 F CB 1.915 40.993 39.000 0.130 0.000 1.211 145 F HN 0.951 nan 8.300 nan 0.000 0.446 146 D N 2.093 122.212 120.400 -0.468 0.000 2.585 146 D HA 0.253 4.888 4.640 -0.008 0.000 0.254 146 D C -0.150 175.839 176.300 -0.519 0.000 1.067 146 D CA -0.511 53.269 54.000 -0.366 0.000 1.090 146 D CB 0.773 41.485 40.800 -0.147 0.000 1.408 146 D HN 0.362 nan 8.370 nan 0.000 0.554 147 D N -0.771 119.471 120.400 -0.263 0.000 2.378 147 D HA -0.029 4.607 4.640 -0.008 0.000 0.227 147 D C 0.004 176.210 176.300 -0.157 0.000 1.012 147 D CA 0.538 54.415 54.000 -0.205 0.000 0.905 147 D CB 0.120 40.858 40.800 -0.103 0.000 0.895 147 D HN 0.358 nan 8.370 nan 0.000 0.532 148 D N 0.506 120.813 120.400 -0.154 0.000 2.368 148 D HA 0.014 4.649 4.640 -0.008 0.000 0.218 148 D C 0.144 176.416 176.300 -0.048 0.000 1.112 148 D CA -0.118 53.839 54.000 -0.072 0.000 0.834 148 D CB 0.302 41.077 40.800 -0.042 0.000 0.953 148 D HN 0.003 nan 8.370 nan 0.000 0.505 149 N N 0.885 119.512 118.700 -0.122 0.000 2.776 149 N HA -0.172 4.563 4.740 -0.008 0.000 0.250 149 N C -0.475 175.276 175.510 0.402 0.000 1.112 149 N CA 0.679 53.809 53.050 0.133 0.000 0.733 149 N CB -1.244 37.396 38.487 0.255 0.000 1.097 149 N HN 0.373 nan 8.380 nan 0.000 0.558 150 K N 0.141 120.661 120.400 0.201 0.000 2.234 150 K HA 0.245 4.560 4.320 -0.008 0.000 0.277 150 K C -0.081 176.850 176.600 0.551 0.000 1.038 150 K CA -0.595 55.895 56.287 0.339 0.000 0.888 150 K CB 0.978 33.561 32.500 0.139 0.000 1.091 150 K HN 0.151 nan 8.250 nan 0.000 0.467 151 W N 5.830 127.359 121.300 0.382 0.000 2.314 151 W HA 0.278 4.933 4.660 -0.008 0.000 0.310 151 W C -0.840 175.816 176.519 0.229 0.000 1.075 151 W CA -0.998 56.499 57.345 0.253 0.000 1.253 151 W CB 0.570 29.899 29.460 -0.218 0.000 1.238 151 W HN 0.328 nan 8.180 nan 0.000 0.440 152 K N 7.262 127.768 120.400 0.177 0.000 2.207 152 K HA 0.562 4.878 4.320 -0.008 0.000 0.255 152 K C -1.155 175.380 176.600 -0.108 0.000 0.941 152 K CA -0.691 55.552 56.287 -0.074 0.000 0.825 152 K CB 1.115 33.622 32.500 0.012 0.000 1.119 152 K HN 0.608 nan 8.250 nan 0.000 0.430 153 I N 3.052 123.486 120.570 -0.226 0.000 2.418 153 I HA 0.251 4.416 4.170 -0.008 0.000 0.287 153 I C -0.894 175.093 176.117 -0.217 0.000 1.008 153 I CA -0.965 60.150 61.300 -0.309 0.000 1.104 153 I CB 1.546 39.322 38.000 -0.373 0.000 1.264 153 I HN 0.604 nan 8.210 nan 0.000 0.438 154 H N 5.953 124.791 119.070 -0.387 0.000 2.658 154 H HA 0.530 5.081 4.556 -0.008 0.000 0.337 154 H C -1.770 173.418 175.328 -0.233 0.000 1.009 154 H CA -0.514 55.419 56.048 -0.191 0.000 1.231 154 H CB 0.977 30.684 29.762 -0.092 0.000 1.508 154 H HN 0.353 nan 8.280 nan 0.000 0.517 155 Y N 2.377 122.401 120.300 -0.459 0.000 2.361 155 Y HA 0.471 5.017 4.550 -0.008 0.000 0.332 155 Y C 0.231 175.975 175.900 -0.260 0.000 1.101 155 Y CA -0.674 57.312 58.100 -0.190 0.000 1.137 155 Y CB 1.517 40.067 38.460 0.151 0.000 1.207 155 Y HN 0.552 nan 8.280 nan 0.000 0.463 156 E N 1.194 121.480 120.200 0.143 0.000 2.356 156 E HA 0.836 5.181 4.350 -0.008 0.000 0.275 156 E C -1.469 175.226 176.600 0.158 0.000 0.904 156 E CA -1.161 55.327 56.400 0.147 0.000 0.757 156 E CB 2.637 32.381 29.700 0.073 0.000 1.232 156 E HN 0.683 nan 8.360 nan 0.000 0.442 157 A N 2.369 125.237 122.820 0.080 0.000 2.594 157 A HA 0.803 5.118 4.320 -0.008 0.000 0.295 157 A C -1.541 175.952 177.584 -0.151 0.000 1.071 157 A CA -0.533 51.389 52.037 -0.191 0.000 0.685 157 A CB 1.132 19.641 19.000 -0.819 0.000 1.285 157 A HN 0.507 nan 8.150 nan 0.000 0.405 158 I N 0.691 121.150 120.570 -0.184 0.000 2.607 158 I HA 0.522 4.687 4.170 -0.008 0.000 0.290 158 I C -0.161 175.866 176.117 -0.149 0.000 1.129 158 I CA -0.448 60.778 61.300 -0.124 0.000 1.042 158 I CB 2.406 40.371 38.000 -0.058 0.000 1.242 158 I HN 0.569 nan 8.210 nan 0.000 0.421 159 S N 2.459 118.085 115.700 -0.124 0.000 2.536 159 S HA 0.382 4.847 4.470 -0.008 0.000 0.298 159 S C 0.014 174.579 174.600 -0.058 0.000 1.083 159 S CA -0.551 57.587 58.200 -0.104 0.000 0.995 159 S CB 1.489 64.623 63.200 -0.111 0.000 1.058 159 S HN 0.599 nan 8.310 nan 0.000 0.488 160 D N 2.122 122.495 120.400 -0.045 0.000 2.347 160 D HA 0.237 4.872 4.640 -0.008 0.000 0.213 160 D C 0.006 176.295 176.300 -0.018 0.000 0.985 160 D CA 0.976 54.961 54.000 -0.027 0.000 0.879 160 D CB 0.267 41.055 40.800 -0.020 0.000 0.919 160 D HN 0.417 nan 8.370 nan 0.000 0.526 161 K N 0.247 120.633 120.400 -0.023 0.000 2.509 161 K HA 0.213 4.528 4.320 -0.008 0.000 0.266 161 K C -1.237 175.348 176.600 -0.025 0.000 0.987 161 K CA -0.874 55.404 56.287 -0.016 0.000 0.868 161 K CB 2.061 34.553 32.500 -0.013 0.000 1.421 161 K HN -0.237 nan 8.250 nan 0.000 0.444 162 D N 1.426 121.815 120.400 -0.019 0.000 2.458 162 D HA 0.092 4.727 4.640 -0.008 0.000 0.243 162 D C 0.094 176.359 176.300 -0.059 0.000 1.146 162 D CA 0.864 54.851 54.000 -0.022 0.000 0.877 162 D CB 1.296 42.092 40.800 -0.007 0.000 1.176 162 D HN 0.398 nan 8.370 nan 0.000 0.461 163 T N -0.184 114.348 114.554 -0.036 0.000 2.606 163 T HA 0.578 4.924 4.350 -0.008 0.000 0.289 163 T C -1.473 173.245 174.700 0.030 0.000 1.113 163 T CA -0.498 61.581 62.100 -0.035 0.000 1.106 163 T CB 0.745 69.612 68.868 -0.002 0.000 1.611 163 T HN 0.154 nan 8.240 nan 0.000 0.471 164 V N 0.211 120.191 119.914 0.109 0.000 2.823 164 V HA 0.980 5.095 4.120 -0.008 0.000 0.312 164 V C -1.412 174.815 176.094 0.222 0.000 1.072 164 V CA -0.873 61.512 62.300 0.143 0.000 0.937 164 V CB 1.643 33.542 31.823 0.128 0.000 1.013 164 V HN 0.799 nan 8.190 nan 0.000 0.430 165 F N 2.879 122.783 119.950 -0.076 0.000 2.639 165 F HA 0.705 5.227 4.527 -0.009 0.000 0.326 165 F C -0.737 174.900 175.800 -0.272 0.000 1.150 165 F CA -0.359 57.501 58.000 -0.234 0.000 1.057 165 F CB 2.083 40.852 39.000 -0.385 0.000 1.300 165 F HN 0.801 nan 8.300 nan 0.000 0.486 166 N N 6.302 124.560 118.700 -0.736 0.000 2.926 166 N HA 0.277 5.013 4.740 -0.008 0.000 0.201 166 N C -3.285 171.906 175.510 -0.531 0.000 1.419 166 N CA -1.095 51.686 53.050 -0.447 0.000 0.838 166 N CB 1.479 39.872 38.487 -0.157 0.000 1.534 166 N HN 0.140 nan 8.380 nan 0.000 0.569 167 P HA 0.348 nan 4.420 nan 0.000 0.277 167 P C -0.351 176.680 177.300 -0.447 0.000 1.271 167 P CA -0.080 62.662 63.100 -0.597 0.000 0.795 167 P CB 1.446 32.768 31.700 -0.630 0.000 1.101 168 T N -2.050 112.348 114.554 -0.260 0.000 2.762 168 T HA 0.621 4.966 4.350 -0.008 0.000 0.301 168 T C -1.053 173.694 174.700 0.078 0.000 1.299 168 T CA -0.644 61.378 62.100 -0.129 0.000 1.005 168 T CB 0.847 69.659 68.868 -0.093 0.000 1.377 168 T HN 0.462 nan 8.240 nan 0.000 0.504 169 G N 0.733 109.645 108.800 0.187 0.000 2.335 169 G HA2 0.434 4.389 3.960 -0.008 0.000 0.316 169 G HA3 0.434 4.389 3.960 -0.008 0.000 0.316 169 G C -0.154 174.839 174.900 0.156 0.000 1.129 169 G CA -0.160 45.097 45.100 0.261 0.000 0.899 169 G HN 0.757 nan 8.290 nan 0.000 0.448 170 H N 3.006 122.102 119.070 0.044 0.000 2.605 170 H HA 0.183 4.735 4.556 -0.008 0.000 0.308 170 H C 0.732 176.011 175.328 -0.080 0.000 1.080 170 H CA -0.225 55.788 56.048 -0.058 0.000 1.119 170 H CB 0.393 30.099 29.762 -0.092 0.000 1.479 170 H HN 0.284 nan 8.280 nan 0.000 0.537 171 V N 1.444 121.393 119.914 0.058 0.000 2.740 171 V HA -0.023 4.092 4.120 -0.008 0.000 0.303 171 V C -0.708 175.258 176.094 -0.214 0.000 1.054 171 V CA 0.194 62.459 62.300 -0.058 0.000 1.106 171 V CB 0.386 32.111 31.823 -0.163 0.000 0.957 171 V HN 0.264 nan 8.190 nan 0.000 0.486 172 Y N 6.031 126.247 120.300 -0.140 0.000 2.328 172 Y HA 0.525 5.070 4.550 -0.008 0.000 0.337 172 Y C -0.039 175.712 175.900 -0.248 0.000 0.966 172 Y CA -0.293 57.747 58.100 -0.100 0.000 1.136 172 Y CB 1.492 39.942 38.460 -0.016 0.000 1.170 172 Y HN 0.585 nan 8.280 nan 0.000 0.470 173 F N 2.352 122.431 119.950 0.214 0.000 2.377 173 F HA 0.395 4.917 4.527 -0.008 0.000 0.328 173 F C 0.340 176.209 175.800 0.114 0.000 1.094 173 F CA -0.478 57.631 58.000 0.182 0.000 1.093 173 F CB 1.132 40.279 39.000 0.244 0.000 1.214 173 F HN 0.436 nan 8.300 nan 0.000 0.518 174 N N 2.586 121.496 118.700 0.350 0.000 2.932 174 N HA 0.129 4.864 4.740 -0.008 0.000 0.242 174 N C -0.268 175.431 175.510 0.315 0.000 1.351 174 N CA -0.109 53.096 53.050 0.259 0.000 0.785 174 N CB 0.478 39.018 38.487 0.088 0.000 1.501 174 N HN 0.604 nan 8.380 nan 0.000 0.584 175 L N 0.835 122.362 121.223 0.507 0.000 2.633 175 L HA 0.028 4.364 4.340 -0.008 0.000 0.235 175 L C 1.387 178.306 176.870 0.082 0.000 1.163 175 L CA 0.413 55.370 54.840 0.194 0.000 0.859 175 L CB -0.198 41.843 42.059 -0.029 0.000 0.973 175 L HN 0.340 nan 8.230 nan 0.000 0.451 176 N N 0.886 119.688 118.700 0.170 0.000 2.457 176 N HA -0.037 4.698 4.740 -0.008 0.000 0.180 176 N C 1.602 177.157 175.510 0.076 0.000 1.050 176 N CA 1.077 54.187 53.050 0.099 0.000 0.906 176 N CB 0.271 38.841 38.487 0.138 0.000 0.968 176 N HN 0.420 nan 8.380 nan 0.000 0.445 177 G N 1.104 109.965 108.800 0.102 0.000 2.153 177 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.252 177 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.252 177 G C -0.441 174.538 174.900 0.131 0.000 0.994 177 G CA 0.521 45.687 45.100 0.109 0.000 0.698 177 G HN 0.490 nan 8.290 nan 0.000 0.521 178 D N -1.338 119.126 120.400 0.107 0.000 2.861 178 D HA 0.599 5.234 4.640 -0.008 0.000 0.216 178 D C 0.905 177.235 176.300 0.049 0.000 1.323 178 D CA 0.389 54.449 54.000 0.100 0.000 0.917 178 D CB 0.883 41.732 40.800 0.081 0.000 1.582 178 D HN 0.515 nan 8.370 nan 0.000 0.576 179 A N 2.464 125.289 122.820 0.009 0.000 2.125 179 A HA -0.077 4.238 4.320 -0.008 0.000 0.219 179 A C 1.762 179.339 177.584 -0.012 0.000 1.156 179 A CA 1.680 53.669 52.037 -0.080 0.000 0.671 179 A CB -0.318 18.562 19.000 -0.200 0.000 0.794 179 A HN 0.571 nan 8.150 nan 0.000 0.459 180 S N -0.512 115.207 115.700 0.033 0.000 2.603 180 S HA 0.080 4.545 4.470 -0.008 0.000 0.220 180 S C 0.178 174.800 174.600 0.037 0.000 0.967 180 S CA -0.067 58.157 58.200 0.039 0.000 0.920 180 S CB -0.191 63.039 63.200 0.049 0.000 0.773 180 S HN 0.588 nan 8.310 nan 0.000 0.529 181 E N 2.010 122.233 120.200 0.039 0.000 2.165 181 E HA 0.373 4.718 4.350 -0.008 0.000 0.266 181 E C -0.757 175.877 176.600 0.056 0.000 0.889 181 E CA -0.481 55.952 56.400 0.054 0.000 0.756 181 E CB 1.735 31.477 29.700 0.071 0.000 1.131 181 E HN 0.290 nan 8.360 nan 0.000 0.411 182 S N 1.606 117.341 115.700 0.059 0.000 2.568 182 S HA -0.019 4.447 4.470 -0.008 0.000 0.282 182 S C 1.131 175.787 174.600 0.093 0.000 1.338 182 S CA -0.519 57.716 58.200 0.059 0.000 1.045 182 S CB 0.839 64.077 63.200 0.064 0.000 0.873 182 S HN 0.480 nan 8.310 nan 0.000 0.516 183 V N 2.579 122.506 119.914 0.021 0.000 3.630 183 V HA 0.129 4.244 4.120 -0.008 0.000 0.273 183 V C 1.808 177.947 176.094 0.075 0.000 1.248 183 V CA 1.123 63.320 62.300 -0.172 0.000 1.170 183 V CB -1.419 30.099 31.823 -0.508 0.000 0.899 183 V HN 0.993 nan 8.190 nan 0.000 0.457 184 E N 3.012 123.366 120.200 0.257 0.000 2.209 184 E HA -0.303 4.043 4.350 -0.008 0.000 0.196 184 E C 1.615 178.343 176.600 0.214 0.000 0.993 184 E CA 1.809 58.411 56.400 0.337 0.000 0.819 184 E CB -0.617 29.314 29.700 0.386 0.000 0.745 184 E HN 0.781 nan 8.360 nan 0.000 0.477 185 N N 0.642 119.487 118.700 0.242 0.000 2.467 185 N HA -0.074 4.661 4.740 -0.008 0.000 0.184 185 N C -0.241 175.407 175.510 0.231 0.000 1.106 185 N CA 0.340 53.510 53.050 0.200 0.000 0.892 185 N CB -0.374 38.206 38.487 0.155 0.000 0.969 185 N HN 0.204 nan 8.380 nan 0.000 0.454 186 H N 0.013 119.100 119.070 0.027 0.000 2.547 186 H HA 0.610 5.161 4.556 -0.008 0.000 0.362 186 H C 0.743 176.058 175.328 -0.022 0.000 1.181 186 H CA -0.578 55.470 56.048 0.001 0.000 1.376 186 H CB 0.662 30.423 29.762 -0.002 0.000 1.488 186 H HN 0.200 nan 8.280 nan 0.000 0.583 187 G N 0.634 109.497 108.800 0.106 0.000 2.348 187 G HA2 0.467 4.422 3.960 -0.008 0.000 0.312 187 G HA3 0.467 4.422 3.960 -0.008 0.000 0.312 187 G C -1.173 173.735 174.900 0.015 0.000 1.126 187 G CA -0.444 44.686 45.100 0.049 0.000 0.865 187 G HN 0.495 nan 8.290 nan 0.000 0.474 188 L N 1.631 122.840 121.223 -0.022 0.000 2.385 188 L HA 0.757 5.092 4.340 -0.008 0.000 0.273 188 L C -0.281 176.568 176.870 -0.036 0.000 0.990 188 L CA -0.946 53.811 54.840 -0.137 0.000 0.821 188 L CB 2.023 43.780 42.059 -0.503 0.000 1.279 188 L HN 0.534 nan 8.230 nan 0.000 0.412 189 R N 4.374 124.836 120.500 -0.063 0.000 2.599 189 R HA 0.808 5.143 4.340 -0.008 0.000 0.295 189 R C -2.109 174.155 176.300 -0.059 0.000 0.963 189 R CA -0.840 55.255 56.100 -0.008 0.000 0.883 189 R CB 1.740 32.020 30.300 -0.033 0.000 1.171 189 R HN 0.720 nan 8.270 nan 0.000 0.450 190 L N 2.951 124.171 121.223 -0.004 0.000 2.562 190 L HA 0.463 4.798 4.340 -0.008 0.000 0.266 190 L C -1.078 175.791 176.870 -0.001 0.000 0.949 190 L CA -0.025 54.787 54.840 -0.047 0.000 0.879 190 L CB 2.045 44.029 42.059 -0.127 0.000 1.278 190 L HN 0.737 nan 8.230 nan 0.000 0.404 191 A N 4.415 127.223 122.820 -0.019 0.000 3.029 191 A HA 0.738 5.053 4.320 -0.008 0.000 0.251 191 A C 0.303 177.915 177.584 0.047 0.000 1.749 191 A CA 0.477 52.517 52.037 0.005 0.000 1.386 191 A CB -1.101 17.887 19.000 -0.021 0.000 1.043 191 A HN 1.151 nan 8.150 nan 0.000 0.638 192 A N -0.475 122.397 122.820 0.087 0.000 2.398 192 A HA 0.637 4.952 4.320 -0.008 0.000 0.301 192 A C 0.628 178.304 177.584 0.154 0.000 1.041 192 A CA -0.237 51.892 52.037 0.154 0.000 0.711 192 A CB 1.088 20.256 19.000 0.279 0.000 1.240 192 A HN 0.311 nan 8.150 nan 0.000 0.420 193 S N 0.683 116.457 115.700 0.122 0.000 2.511 193 S HA 0.179 4.644 4.470 -0.008 0.000 0.214 193 S C 0.715 175.377 174.600 0.104 0.000 0.997 193 S CA 0.437 58.690 58.200 0.089 0.000 0.908 193 S CB 0.084 63.318 63.200 0.058 0.000 0.803 193 S HN 0.729 nan 8.310 nan 0.000 0.504 194 R N 0.205 120.793 120.500 0.146 0.000 2.837 194 R HA 0.702 5.037 4.340 -0.008 0.000 0.271 194 R C -0.882 175.544 176.300 0.209 0.000 0.993 194 R CA -0.770 55.426 56.100 0.160 0.000 0.931 194 R CB 1.603 31.973 30.300 0.116 0.000 1.206 194 R HN 0.305 nan 8.270 nan 0.000 0.474 195 F N -1.910 117.957 119.950 -0.139 0.000 2.664 195 F HA 0.764 5.287 4.527 -0.007 0.000 0.317 195 F C -1.409 174.274 175.800 -0.194 0.000 1.108 195 F CA -1.463 56.341 58.000 -0.328 0.000 0.957 195 F CB 1.461 39.969 39.000 -0.819 0.000 1.365 195 F HN 0.126 nan 8.300 nan 0.000 0.475 196 V N 3.451 123.025 119.914 -0.567 0.000 2.313 196 V HA 0.366 4.481 4.120 -0.008 0.000 0.278 196 V C -2.200 173.432 176.094 -0.770 0.000 1.017 196 V CA -1.840 60.138 62.300 -0.536 0.000 0.823 196 V CB 0.847 32.523 31.823 -0.245 0.000 1.010 196 V HN 0.523 nan 8.190 nan 0.000 0.443 197 P HA 0.279 nan 4.420 nan 0.000 0.274 197 P C -0.695 176.476 177.300 -0.214 0.000 1.231 197 P CA -0.178 62.587 63.100 -0.558 0.000 0.790 197 P CB 1.018 32.492 31.700 -0.376 0.000 0.951 198 L N 2.111 123.285 121.223 -0.082 0.000 2.343 198 L HA 0.340 4.676 4.340 -0.008 0.000 0.275 198 L C 2.082 178.927 176.870 -0.042 0.000 1.056 198 L CA -0.673 54.117 54.840 -0.083 0.000 0.804 198 L CB 0.974 42.968 42.059 -0.107 0.000 1.203 198 L HN 0.435 nan 8.230 nan 0.000 0.440 199 K N 0.812 121.183 120.400 -0.047 0.000 2.009 199 K HA -0.156 4.159 4.320 -0.008 0.000 0.210 199 K C -0.086 176.509 176.600 -0.008 0.000 1.049 199 K CA 2.077 58.347 56.287 -0.027 0.000 0.929 199 K CB 0.255 32.736 32.500 -0.031 0.000 0.714 199 K HN 0.929 nan 8.250 nan 0.000 0.440 200 D N -3.276 117.119 120.400 -0.009 0.000 2.992 200 D HA -0.097 4.539 4.640 -0.008 0.000 0.349 200 D C 0.261 176.561 176.300 0.001 0.000 1.393 200 D CA -0.540 53.463 54.000 0.005 0.000 0.887 200 D CB -0.081 40.721 40.800 0.004 0.000 1.447 200 D HN -0.061 nan 8.370 nan 0.000 0.524 201 Q N 0.064 119.871 119.800 0.012 0.000 2.376 201 Q HA -0.135 4.200 4.340 -0.008 0.000 0.211 201 Q C 1.393 177.392 176.000 -0.001 0.000 0.986 201 Q CA 2.572 58.384 55.803 0.014 0.000 0.886 201 Q CB -1.921 26.835 28.738 0.030 0.000 0.927 201 Q HN 0.719 nan 8.270 nan 0.000 0.457 202 T N -2.427 112.120 114.554 -0.012 0.000 3.072 202 T HA 0.024 4.369 4.350 -0.008 0.000 0.266 202 T C 0.268 174.939 174.700 -0.048 0.000 1.127 202 T CA 0.666 62.751 62.100 -0.024 0.000 1.107 202 T CB -0.215 68.640 68.868 -0.022 0.000 0.910 202 T HN 0.536 nan 8.240 nan 0.000 0.513 203 E N 0.215 120.382 120.200 -0.056 0.000 3.413 203 E HA -0.174 4.171 4.350 -0.008 0.000 0.300 203 E C 0.178 176.719 176.600 -0.099 0.000 0.891 203 E CA 0.568 56.913 56.400 -0.091 0.000 1.050 203 E CB -2.198 27.433 29.700 -0.116 0.000 1.534 203 E HN 0.921 nan 8.360 nan 0.000 0.436 204 I N -2.001 118.524 120.570 -0.075 0.000 2.945 204 I HA 0.319 4.484 4.170 -0.008 0.000 0.292 204 I C 1.159 177.229 176.117 -0.078 0.000 1.093 204 I CA -1.157 60.100 61.300 -0.072 0.000 1.336 204 I CB 0.567 38.535 38.000 -0.053 0.000 1.435 204 I HN -0.119 nan 8.210 nan 0.000 0.593 205 V N 2.078 121.945 119.914 -0.079 0.000 2.811 205 V HA 0.229 4.345 4.120 -0.008 0.000 0.302 205 V C 1.471 177.522 176.094 -0.072 0.000 1.063 205 V CA -0.249 61.998 62.300 -0.089 0.000 1.088 205 V CB 0.969 32.737 31.823 -0.091 0.000 0.982 205 V HN 1.012 nan 8.190 nan 0.000 0.485 206 R N 2.808 123.258 120.500 -0.082 0.000 2.075 206 R HA 0.155 4.490 4.340 -0.008 0.000 0.232 206 R C 1.602 177.870 176.300 -0.053 0.000 1.126 206 R CA 2.008 58.070 56.100 -0.063 0.000 0.963 206 R CB -0.334 29.922 30.300 -0.072 0.000 0.858 206 R HN 1.417 nan 8.270 nan 0.000 0.435 207 G N -0.336 108.426 108.800 -0.063 0.000 2.551 207 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.186 207 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.186 207 G C -0.744 174.127 174.900 -0.047 0.000 1.002 207 G CA 0.056 45.127 45.100 -0.047 0.000 0.723 207 G HN 0.545 nan 8.290 nan 0.000 0.481 208 D N 0.168 120.531 120.400 -0.061 0.000 2.467 208 D HA 0.689 5.324 4.640 -0.008 0.000 0.245 208 D C -0.249 176.003 176.300 -0.079 0.000 1.038 208 D CA -0.918 53.049 54.000 -0.054 0.000 1.038 208 D CB 1.673 42.450 40.800 -0.037 0.000 1.278 208 D HN 0.244 nan 8.370 nan 0.000 0.564 209 I N 0.112 120.652 120.570 -0.049 0.000 2.433 209 I HA 0.357 4.523 4.170 -0.008 0.000 0.292 209 I C -0.598 175.520 176.117 0.001 0.000 1.001 209 I CA -1.106 60.168 61.300 -0.042 0.000 1.119 209 I CB 2.132 40.122 38.000 -0.015 0.000 1.289 209 I HN 0.058 nan 8.210 nan 0.000 0.438 210 V N 4.675 124.616 119.914 0.045 0.000 2.604 210 V HA 0.262 4.377 4.120 -0.008 0.000 0.305 210 V C -0.302 175.903 176.094 0.185 0.000 1.043 210 V CA -0.731 61.650 62.300 0.135 0.000 0.888 210 V CB 2.210 34.163 31.823 0.218 0.000 0.995 210 V HN 0.690 nan 8.190 nan 0.000 0.429 211 D N 3.336 123.801 120.400 0.108 0.000 2.308 211 D HA 0.230 4.865 4.640 -0.008 0.000 0.251 211 D C 0.602 176.925 176.300 0.039 0.000 1.127 211 D CA -0.196 53.847 54.000 0.072 0.000 0.876 211 D CB 1.542 42.366 40.800 0.040 0.000 1.176 211 D HN 0.605 nan 8.370 nan 0.000 0.446 212 I N 0.171 120.740 120.570 -0.002 0.000 3.976 212 I HA 0.237 4.402 4.170 -0.008 0.000 0.337 212 I C 0.414 176.487 176.117 -0.075 0.000 1.359 212 I CA -0.672 60.570 61.300 -0.096 0.000 1.098 212 I CB 0.055 37.925 38.000 -0.218 0.000 1.027 212 I HN -0.050 nan 8.210 nan 0.000 0.394 213 K N 3.071 123.450 120.400 -0.035 0.000 2.511 213 K HA 0.052 4.368 4.320 -0.008 0.000 0.280 213 K C 0.179 176.743 176.600 -0.061 0.000 1.008 213 K CA 0.459 56.721 56.287 -0.041 0.000 1.050 213 K CB -0.077 32.410 32.500 -0.021 0.000 0.889 213 K HN 0.319 nan 8.250 nan 0.000 0.484 214 N N 0.896 119.548 118.700 -0.080 0.000 2.758 214 N HA -0.175 4.560 4.740 -0.008 0.000 0.248 214 N C -0.453 174.996 175.510 -0.102 0.000 1.076 214 N CA 1.530 54.527 53.050 -0.088 0.000 0.696 214 N CB -1.401 37.049 38.487 -0.062 0.000 0.979 214 N HN 0.856 nan 8.380 nan 0.000 0.550 215 T N -4.444 110.027 114.554 -0.138 0.000 2.858 215 T HA 0.407 4.752 4.350 -0.008 0.000 0.285 215 T C 0.682 175.260 174.700 -0.203 0.000 1.052 215 T CA -0.639 61.374 62.100 -0.146 0.000 1.009 215 T CB 1.704 70.478 68.868 -0.158 0.000 1.241 215 T HN -0.213 nan 8.240 nan 0.000 0.542 216 D N 0.057 120.344 120.400 -0.187 0.000 2.351 216 D HA 0.046 4.681 4.640 -0.008 0.000 0.216 216 D C 1.336 177.431 176.300 -0.341 0.000 0.968 216 D CA 0.722 54.586 54.000 -0.227 0.000 0.899 216 D CB -0.131 40.590 40.800 -0.131 0.000 0.907 216 D HN 0.448 nan 8.370 nan 0.000 0.514 217 L N 0.148 121.194 121.223 -0.296 0.000 2.700 217 L HA 0.139 4.474 4.340 -0.008 0.000 0.234 217 L C 0.488 177.210 176.870 -0.246 0.000 1.156 217 L CA -0.268 54.450 54.840 -0.204 0.000 0.946 217 L CB 0.342 42.320 42.059 -0.135 0.000 1.216 217 L HN -0.232 nan 8.230 nan 0.000 0.493 218 D N 0.157 120.311 120.400 -0.410 0.000 2.339 218 D HA 0.098 4.733 4.640 -0.008 0.000 0.241 218 D C 0.015 176.032 176.300 -0.471 0.000 1.183 218 D CA -0.093 53.739 54.000 -0.280 0.000 0.859 218 D CB 0.684 41.363 40.800 -0.202 0.000 1.067 218 D HN 0.020 nan 8.370 nan 0.000 0.484 219 F N 2.336 122.224 119.950 -0.103 0.000 2.698 219 F HA 0.302 4.824 4.527 -0.008 0.000 0.304 219 F C 2.077 177.821 175.800 -0.093 0.000 1.108 219 F CA -0.509 57.420 58.000 -0.119 0.000 1.263 219 F CB 0.368 39.264 39.000 -0.172 0.000 1.013 219 F HN 0.238 nan 8.300 nan 0.000 0.532 220 R N 0.227 120.750 120.500 0.039 0.000 2.170 220 R HA -0.110 4.225 4.340 -0.008 0.000 0.242 220 R C 0.377 176.680 176.300 0.005 0.000 1.145 220 R CA 1.154 57.265 56.100 0.019 0.000 0.984 220 R CB -0.042 30.257 30.300 -0.001 0.000 0.869 220 R HN 0.362 nan 8.270 nan 0.000 0.455 221 Q N 0.325 120.119 119.800 -0.010 0.000 2.316 221 Q HA 0.128 4.463 4.340 -0.008 0.000 0.264 221 Q C -1.036 174.973 176.000 0.015 0.000 0.987 221 Q CA -0.446 55.349 55.803 -0.013 0.000 0.852 221 Q CB 2.140 30.856 28.738 -0.036 0.000 1.287 221 Q HN 0.093 nan 8.270 nan 0.000 0.448 222 E N 3.248 123.461 120.200 0.022 0.000 2.568 222 E HA -0.112 4.233 4.350 -0.008 0.000 0.262 222 E C -0.794 175.842 176.600 0.060 0.000 0.961 222 E CA 0.692 57.123 56.400 0.052 0.000 0.945 222 E CB 0.519 30.229 29.700 0.016 0.000 0.924 222 E HN 0.433 nan 8.360 nan 0.000 0.467 223 K N 3.430 123.916 120.400 0.142 0.000 2.556 223 K HA 0.220 4.535 4.320 -0.008 0.000 0.274 223 K C -1.114 175.587 176.600 0.169 0.000 0.966 223 K CA -0.857 55.496 56.287 0.110 0.000 0.865 223 K CB 1.326 33.807 32.500 -0.032 0.000 1.444 223 K HN 0.495 nan 8.250 nan 0.000 0.433 224 Q N 1.628 121.484 119.800 0.093 0.000 2.299 224 Q HA 0.195 4.530 4.340 -0.008 0.000 0.246 224 Q C 0.969 177.014 176.000 0.074 0.000 0.935 224 Q CA -0.210 55.639 55.803 0.077 0.000 0.887 224 Q CB 1.252 30.021 28.738 0.051 0.000 1.223 224 Q HN 0.600 nan 8.270 nan 0.000 0.439 225 L N 1.228 122.437 121.223 -0.023 0.000 2.131 225 L HA -0.239 4.096 4.340 -0.008 0.000 0.210 225 L C 2.331 178.998 176.870 -0.338 0.000 1.092 225 L CA 1.265 55.937 54.840 -0.281 0.000 0.759 225 L CB -0.360 41.421 42.059 -0.463 0.000 0.903 225 L HN 0.736 nan 8.230 nan 0.000 0.435 226 S N -0.564 115.117 115.700 -0.032 0.000 2.387 226 S HA -0.261 4.204 4.470 -0.008 0.000 0.230 226 S C 1.626 176.260 174.600 0.057 0.000 1.035 226 S CA 1.706 59.975 58.200 0.116 0.000 1.014 226 S CB -0.838 62.440 63.200 0.131 0.000 0.836 226 S HN 0.528 nan 8.310 nan 0.000 0.466 227 N N 2.162 120.859 118.700 -0.005 0.000 2.043 227 N HA -0.125 4.611 4.740 -0.008 0.000 0.193 227 N C 2.105 177.594 175.510 -0.035 0.000 1.037 227 N CA 1.362 54.397 53.050 -0.025 0.000 0.851 227 N CB -0.439 38.001 38.487 -0.078 0.000 1.027 227 N HN 0.594 nan 8.380 nan 0.000 0.422 228 A N 0.935 123.705 122.820 -0.082 0.000 1.930 228 A HA -0.081 4.235 4.320 -0.008 0.000 0.217 228 A C 1.892 179.494 177.584 0.030 0.000 1.175 228 A CA 1.035 53.034 52.037 -0.064 0.000 0.627 228 A CB -0.937 18.058 19.000 -0.008 0.000 0.815 228 A HN 0.294 nan 8.150 nan 0.000 0.443 229 F N 0.135 120.117 119.950 0.053 0.000 2.269 229 F HA -0.140 4.382 4.527 -0.008 0.000 0.301 229 F C 1.744 177.608 175.800 0.107 0.000 1.082 229 F CA 0.655 58.701 58.000 0.077 0.000 1.360 229 F CB -0.014 39.038 39.000 0.086 0.000 1.041 229 F HN 0.244 nan 8.300 nan 0.000 0.512 230 N N -0.130 118.718 118.700 0.246 0.000 2.270 230 N HA -0.008 4.728 4.740 -0.008 0.000 0.198 230 N C 0.485 176.062 175.510 0.111 0.000 1.117 230 N CA 0.118 53.267 53.050 0.165 0.000 0.845 230 N CB 0.262 38.822 38.487 0.121 0.000 0.980 230 N HN -0.013 nan 8.380 nan 0.000 0.486 231 S N 1.534 117.298 115.700 0.107 0.000 2.579 231 S HA 0.042 4.507 4.470 -0.008 0.000 0.275 231 S C 1.047 175.693 174.600 0.076 0.000 1.345 231 S CA -0.320 57.918 58.200 0.064 0.000 1.031 231 S CB 0.475 63.697 63.200 0.038 0.000 0.892 231 S HN 0.434 nan 8.310 nan 0.000 0.529 232 N N 2.904 121.633 118.700 0.049 0.000 2.203 232 N HA 0.162 4.897 4.740 -0.008 0.000 0.207 232 N C -0.056 175.483 175.510 0.049 0.000 1.130 232 N CA -0.136 52.945 53.050 0.052 0.000 0.861 232 N CB -0.338 38.173 38.487 0.040 0.000 1.005 232 N HN 0.512 nan 8.380 nan 0.000 0.507 233 M N 1.212 120.837 119.600 0.042 0.000 2.248 233 M HA -0.062 4.413 4.480 -0.008 0.000 0.343 233 M C 1.499 177.842 176.300 0.073 0.000 1.243 233 M CA 0.139 55.464 55.300 0.041 0.000 1.025 233 M CB 0.676 33.286 32.600 0.016 0.000 1.759 233 M HN 0.334 nan 8.290 nan 0.000 0.452 234 E N 1.980 122.225 120.200 0.074 0.000 2.160 234 E HA -0.261 4.084 4.350 -0.008 0.000 0.195 234 E C 1.295 177.970 176.600 0.125 0.000 0.991 234 E CA 1.515 57.968 56.400 0.088 0.000 0.810 234 E CB -0.101 29.642 29.700 0.073 0.000 0.742 234 E HN 0.643 nan 8.360 nan 0.000 0.466 235 Q N 0.371 120.263 119.800 0.153 0.000 2.124 235 Q HA -0.067 4.268 4.340 -0.008 0.000 0.202 235 Q C 2.454 178.614 176.000 0.267 0.000 0.977 235 Q CA 1.509 57.451 55.803 0.232 0.000 0.850 235 Q CB -0.151 28.761 28.738 0.291 0.000 0.901 235 Q HN 0.362 nan 8.270 nan 0.000 0.429 236 V N 1.158 121.188 119.914 0.194 0.000 2.379 236 V HA -0.236 3.879 4.120 -0.008 0.000 0.245 236 V C 2.296 178.519 176.094 0.216 0.000 1.044 236 V CA 1.563 63.996 62.300 0.220 0.000 1.036 236 V CB -0.435 31.492 31.823 0.172 0.000 0.664 236 V HN 0.375 nan 8.190 nan 0.000 0.453 237 Q N -0.698 119.201 119.800 0.165 0.000 2.167 237 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 237 Q C 2.269 178.352 176.000 0.138 0.000 0.970 237 Q CA 1.460 57.347 55.803 0.139 0.000 0.855 237 Q CB -0.283 28.517 28.738 0.102 0.000 0.911 237 Q HN 0.529 nan 8.270 nan 0.000 0.438 238 L N 0.652 121.965 121.223 0.149 0.000 2.042 238 L HA -0.155 4.181 4.340 -0.008 0.000 0.210 238 L C 2.019 178.972 176.870 0.138 0.000 1.076 238 L CA 1.695 56.614 54.840 0.132 0.000 0.749 238 L CB -0.249 41.893 42.059 0.139 0.000 0.893 238 L HN 0.187 nan 8.230 nan 0.000 0.432 239 V N -4.967 115.060 119.914 0.188 0.000 3.660 239 V HA 0.250 4.365 4.120 -0.008 0.000 0.276 239 V C 0.894 177.120 176.094 0.220 0.000 1.317 239 V CA 0.198 62.611 62.300 0.189 0.000 1.097 239 V CB -0.673 31.267 31.823 0.195 0.000 0.863 239 V HN 0.531 nan 8.190 nan 0.000 0.438 240 K N 0.628 121.167 120.400 0.230 0.000 3.200 240 K HA -0.071 4.245 4.320 -0.008 0.000 0.272 240 K C 0.521 177.353 176.600 0.387 0.000 1.150 240 K CA 0.387 56.838 56.287 0.274 0.000 0.801 240 K CB -1.965 30.677 32.500 0.237 0.000 1.269 240 K HN 1.249 nan 8.250 nan 0.000 0.500 241 G N -0.289 108.726 108.800 0.358 0.000 2.384 241 G HA2 0.232 4.187 3.960 -0.008 0.000 0.150 241 G HA3 0.232 4.187 3.960 -0.008 0.000 0.150 241 G C -1.476 173.632 174.900 0.346 0.000 1.269 241 G CA -0.625 44.695 45.100 0.366 0.000 1.094 241 G HN 0.080 nan 8.290 nan 0.000 0.467 242 I N 1.244 121.983 120.570 0.283 0.000 2.474 242 I HA 0.685 4.850 4.170 -0.008 0.000 0.294 242 I C 0.304 176.642 176.117 0.368 0.000 1.005 242 I CA -0.495 61.028 61.300 0.371 0.000 1.113 242 I CB 2.227 40.384 38.000 0.263 0.000 1.289 242 I HN 1.110 nan 8.210 nan 0.000 0.436 243 A N 4.500 127.605 122.820 0.475 0.000 3.455 243 A HA 0.550 4.865 4.320 -0.008 0.000 0.225 243 A C -0.987 176.502 177.584 -0.158 0.000 1.052 243 A CA -0.279 51.891 52.037 0.222 0.000 1.005 243 A CB -0.384 18.711 19.000 0.159 0.000 1.318 243 A HN 0.820 nan 8.150 nan 0.000 0.639 244 H N -0.486 118.723 119.070 0.232 0.000 2.980 244 H HA 0.615 5.166 4.556 -0.008 0.000 0.367 244 H C -3.110 172.297 175.328 0.131 0.000 1.206 244 H CA -1.712 54.403 56.048 0.111 0.000 1.126 244 H CB 2.070 31.884 29.762 0.086 0.000 1.838 244 H HN 0.173 nan 8.280 nan 0.000 0.552 245 P HA 0.192 nan 4.420 nan 0.000 0.293 245 P C -1.054 176.243 177.300 -0.004 0.000 1.300 245 P CA -0.198 62.964 63.100 0.104 0.000 0.792 245 P CB 0.399 32.109 31.700 0.017 0.000 0.925 246 F N 2.327 122.382 119.950 0.176 0.000 2.436 246 F HA 0.370 4.892 4.527 -0.008 0.000 0.340 246 F C 0.520 176.396 175.800 0.126 0.000 1.113 246 F CA -0.701 57.411 58.000 0.187 0.000 1.022 246 F CB 1.091 40.184 39.000 0.156 0.000 1.128 246 F HN -0.010 nan 8.300 nan 0.000 0.466 247 L N 5.109 126.469 121.223 0.228 0.000 2.281 247 L HA 0.336 4.671 4.340 -0.008 0.000 0.285 247 L C -0.284 176.678 176.870 0.153 0.000 1.074 247 L CA -0.553 54.379 54.840 0.153 0.000 0.817 247 L CB 0.480 42.597 42.059 0.097 0.000 1.168 247 L HN 0.454 nan 8.230 nan 0.000 0.434 248 L N 3.248 124.542 121.223 0.119 0.000 2.453 248 L HA 0.050 4.386 4.340 -0.008 0.000 0.272 248 L C 1.048 177.959 176.870 0.067 0.000 1.182 248 L CA -0.302 54.591 54.840 0.089 0.000 0.858 248 L CB 0.588 42.683 42.059 0.060 0.000 1.120 248 L HN 0.605 nan 8.230 nan 0.000 0.474 249 D N 1.026 121.460 120.400 0.057 0.000 2.123 249 D HA -0.070 4.566 4.640 -0.008 0.000 0.200 249 D C 0.358 176.678 176.300 0.032 0.000 0.976 249 D CA 1.471 55.497 54.000 0.044 0.000 0.831 249 D CB 0.213 41.035 40.800 0.037 0.000 0.974 249 D HN 0.541 nan 8.370 nan 0.000 0.469 250 Q N 0.192 120.008 119.800 0.026 0.000 2.310 250 Q HA 0.450 4.785 4.340 -0.008 0.000 0.270 250 Q C -0.710 175.304 176.000 0.023 0.000 1.025 250 Q CA -0.328 55.489 55.803 0.022 0.000 0.772 250 Q CB 2.777 31.525 28.738 0.017 0.000 1.253 250 Q HN 0.021 nan 8.270 nan 0.000 0.450 251 L N 1.662 122.900 121.223 0.024 0.000 2.350 251 L HA 0.877 5.212 4.340 -0.008 0.000 0.275 251 L C 0.499 177.384 176.870 0.025 0.000 1.099 251 L CA -0.488 54.367 54.840 0.024 0.000 0.808 251 L CB 1.022 43.095 42.059 0.022 0.000 1.149 251 L HN 0.846 nan 8.230 nan 0.000 0.442 252 G N 1.587 110.405 108.800 0.030 0.000 2.306 252 G HA2 0.047 4.003 3.960 -0.008 0.000 0.340 252 G HA3 0.047 4.003 3.960 -0.008 0.000 0.340 252 G C -0.492 174.444 174.900 0.061 0.000 1.630 252 G CA -0.844 44.278 45.100 0.036 0.000 0.937 252 G HN 0.390 nan 8.290 nan 0.000 0.693 253 L N 1.109 122.367 121.223 0.058 0.000 2.362 253 L HA 0.118 4.453 4.340 -0.008 0.000 0.219 253 L C 2.443 179.392 176.870 0.131 0.000 1.134 253 L CA 2.564 57.456 54.840 0.087 0.000 0.807 253 L CB -0.312 41.764 42.059 0.029 0.000 0.927 253 L HN 0.754 nan 8.230 nan 0.000 0.447 254 D N -1.404 119.055 120.400 0.097 0.000 2.277 254 D HA -0.126 4.509 4.640 -0.008 0.000 0.208 254 D C 1.045 177.492 176.300 0.244 0.000 0.962 254 D CA 0.358 54.416 54.000 0.097 0.000 0.865 254 D CB -0.235 40.590 40.800 0.041 0.000 0.939 254 D HN 0.167 nan 8.370 nan 0.000 0.510 255 K N 1.314 121.853 120.400 0.233 0.000 2.205 255 K HA 0.039 4.354 4.320 -0.008 0.000 0.279 255 K C -0.171 176.475 176.600 0.076 0.000 1.027 255 K CA -0.355 56.033 56.287 0.169 0.000 0.932 255 K CB 1.054 33.590 32.500 0.061 0.000 1.032 255 K HN 0.083 nan 8.250 nan 0.000 0.466 256 E N 4.558 124.680 120.200 -0.130 0.000 2.129 256 E HA -0.021 4.324 4.350 -0.008 0.000 0.283 256 E C 0.196 176.541 176.600 -0.426 0.000 1.080 256 E CA -0.226 55.723 56.400 -0.752 0.000 0.867 256 E CB 0.855 30.203 29.700 -0.586 0.000 1.056 256 E HN 0.498 nan 8.360 nan 0.000 0.404 257 Q N 2.452 121.981 119.800 -0.450 0.000 2.212 257 Q HA 0.142 4.477 4.340 -0.008 0.000 0.199 257 Q C 0.178 176.042 176.000 -0.226 0.000 0.950 257 Q CA 0.845 56.503 55.803 -0.242 0.000 0.863 257 Q CB 0.683 29.321 28.738 -0.166 0.000 0.944 257 Q HN 0.566 nan 8.270 nan 0.000 0.465 258 A N 0.369 122.990 122.820 -0.332 0.000 2.606 258 A HA 0.737 5.052 4.320 -0.008 0.000 0.293 258 A C -1.249 176.110 177.584 -0.375 0.000 1.082 258 A CA -0.670 51.184 52.037 -0.305 0.000 0.685 258 A CB 2.004 20.813 19.000 -0.319 0.000 1.284 258 A HN 0.075 nan 8.150 nan 0.000 0.408 259 R N 0.825 121.149 120.500 -0.294 0.000 2.522 259 R HA 0.552 4.887 4.340 -0.008 0.000 0.283 259 R C -2.473 173.714 176.300 -0.187 0.000 1.074 259 R CA -0.630 55.319 56.100 -0.251 0.000 0.925 259 R CB 1.507 31.707 30.300 -0.168 0.000 1.205 259 R HN 0.715 nan 8.270 nan 0.000 0.436 260 L N 3.217 124.325 121.223 -0.192 0.000 2.305 260 L HA 0.566 4.902 4.340 -0.008 0.000 0.284 260 L C -1.214 175.627 176.870 -0.049 0.000 1.013 260 L CA 0.191 54.992 54.840 -0.064 0.000 0.819 260 L CB 2.109 44.143 42.059 -0.042 0.000 1.227 260 L HN 0.639 nan 8.230 nan 0.000 0.417 261 T N 5.493 120.037 114.554 -0.017 0.000 2.876 261 T HA 0.687 5.032 4.350 -0.008 0.000 0.289 261 T C -1.509 173.122 174.700 -0.116 0.000 1.014 261 T CA -0.379 61.686 62.100 -0.058 0.000 0.986 261 T CB 1.687 70.525 68.868 -0.049 0.000 1.021 261 T HN 0.452 nan 8.240 nan 0.000 0.458 262 L N 3.718 124.833 121.223 -0.179 0.000 2.555 262 L HA 0.443 4.778 4.340 -0.008 0.000 0.264 262 L C -0.430 176.350 176.870 -0.150 0.000 0.972 262 L CA 0.208 54.895 54.840 -0.254 0.000 0.876 262 L CB 0.341 42.098 42.059 -0.503 0.000 1.216 262 L HN 0.712 nan 8.230 nan 0.000 0.415 263 D N 2.036 122.377 120.400 -0.099 0.000 3.798 263 D HA -0.303 4.332 4.640 -0.008 0.000 0.150 263 D C 0.258 176.526 176.300 -0.055 0.000 0.953 263 D CA 1.989 55.949 54.000 -0.067 0.000 1.089 263 D CB -0.295 40.467 40.800 -0.063 0.000 0.535 263 D HN 0.773 nan 8.370 nan 0.000 0.563 264 D N -0.099 120.272 120.400 -0.047 0.000 2.339 264 D HA 0.194 4.830 4.640 -0.008 0.000 0.217 264 D C -0.046 176.235 176.300 -0.030 0.000 1.050 264 D CA 0.386 54.367 54.000 -0.033 0.000 0.856 264 D CB 0.172 40.958 40.800 -0.023 0.000 0.922 264 D HN 0.052 nan 8.370 nan 0.000 0.518 265 T N 0.444 114.967 114.554 -0.052 0.000 2.758 265 T HA 0.518 4.863 4.350 -0.008 0.000 0.285 265 T C -0.297 174.368 174.700 -0.058 0.000 0.981 265 T CA -0.755 61.312 62.100 -0.056 0.000 0.965 265 T CB 1.348 70.166 68.868 -0.084 0.000 0.927 265 T HN 0.118 nan 8.240 nan 0.000 0.448 266 S N 3.640 119.329 115.700 -0.018 0.000 2.570 266 S HA 0.802 5.267 4.470 -0.008 0.000 0.286 266 S C -1.152 173.455 174.600 0.011 0.000 1.099 266 S CA -0.931 57.262 58.200 -0.012 0.000 0.913 266 S CB 1.225 64.425 63.200 -0.000 0.000 1.085 266 S HN 0.482 nan 8.310 nan 0.000 0.480 267 I N 2.602 123.135 120.570 -0.061 0.000 2.466 267 I HA 0.390 4.555 4.170 -0.008 0.000 0.289 267 I C -0.346 175.709 176.117 -0.104 0.000 1.026 267 I CA -0.425 60.823 61.300 -0.086 0.000 1.078 267 I CB 1.707 39.502 38.000 -0.342 0.000 1.249 267 I HN 0.679 nan 8.210 nan 0.000 0.429 268 S N 4.969 120.698 115.700 0.048 0.000 2.475 268 S HA 0.663 5.128 4.470 -0.008 0.000 0.298 268 S C -0.148 174.360 174.600 -0.152 0.000 1.119 268 S CA -0.584 57.572 58.200 -0.073 0.000 1.085 268 S CB 2.380 65.653 63.200 0.122 0.000 1.028 268 S HN 0.323 nan 8.310 nan 0.000 0.489 269 V N 3.869 123.508 119.914 -0.458 0.000 2.459 269 V HA 0.586 4.701 4.120 -0.008 0.000 0.295 269 V C -1.131 174.572 176.094 -0.651 0.000 1.029 269 V CA -0.542 61.484 62.300 -0.457 0.000 0.874 269 V CB 0.821 32.352 31.823 -0.487 0.000 0.985 269 V HN 0.772 nan 8.190 nan 0.000 0.438 270 F N 2.085 121.897 119.950 -0.230 0.000 2.551 270 F HA 0.814 5.336 4.527 -0.008 0.000 0.316 270 F C 0.269 175.966 175.800 -0.173 0.000 1.089 270 F CA -0.449 57.459 58.000 -0.153 0.000 0.915 270 F CB 2.475 41.413 39.000 -0.104 0.000 1.186 270 F HN 0.492 nan 8.300 nan 0.000 0.456 271 T N -0.102 114.492 114.554 0.067 0.000 2.786 271 T HA 0.259 4.604 4.350 -0.008 0.000 0.316 271 T C -0.935 173.785 174.700 0.034 0.000 1.503 271 T CA -0.653 61.458 62.100 0.018 0.000 1.019 271 T CB 1.261 70.114 68.868 -0.026 0.000 1.415 271 T HN 0.681 nan 8.240 nan 0.000 0.496 272 D N 0.932 121.348 120.400 0.026 0.000 2.363 272 D HA 0.163 4.798 4.640 -0.008 0.000 0.214 272 D C 0.380 176.686 176.300 0.009 0.000 1.093 272 D CA -0.054 53.958 54.000 0.019 0.000 0.837 272 D CB 0.299 41.107 40.800 0.013 0.000 0.948 272 D HN 0.274 nan 8.370 nan 0.000 0.507 273 Q N 0.864 120.671 119.800 0.011 0.000 2.260 273 Q HA 0.250 4.585 4.340 -0.008 0.000 0.238 273 Q C -1.659 174.357 176.000 0.025 0.000 0.948 273 Q CA -1.645 54.166 55.803 0.014 0.000 0.895 273 Q CB 1.296 30.041 28.738 0.012 0.000 1.218 273 Q HN 0.057 nan 8.270 nan 0.000 0.470 274 P HA -0.001 nan 4.420 nan 0.000 0.245 274 P C 0.033 177.368 177.300 0.058 0.000 1.203 274 P CA 0.579 63.703 63.100 0.040 0.000 0.792 274 P CB 0.662 32.384 31.700 0.036 0.000 0.997 275 S N -0.696 115.042 115.700 0.064 0.000 2.618 275 S HA 0.656 5.121 4.470 -0.008 0.000 0.277 275 S C -1.320 173.347 174.600 0.112 0.000 1.138 275 S CA -0.841 57.417 58.200 0.097 0.000 0.844 275 S CB 1.329 64.583 63.200 0.090 0.000 1.127 275 S HN -0.129 nan 8.310 nan 0.000 0.474 276 I N 2.153 122.826 120.570 0.173 0.000 2.447 276 I HA 0.391 4.556 4.170 -0.008 0.000 0.287 276 I C -1.003 175.264 176.117 0.250 0.000 1.023 276 I CA -1.064 60.353 61.300 0.195 0.000 1.083 276 I CB 2.160 40.289 38.000 0.216 0.000 1.245 276 I HN 0.445 nan 8.210 nan 0.000 0.434 277 V N 7.366 127.383 119.914 0.172 0.000 2.385 277 V HA 0.350 4.465 4.120 -0.008 0.000 0.269 277 V C 0.228 176.399 176.094 0.129 0.000 1.043 277 V CA -0.147 62.253 62.300 0.165 0.000 0.906 277 V CB 1.195 33.060 31.823 0.069 0.000 0.995 277 V HN 0.460 nan 8.190 nan 0.000 0.467 278 I N 6.165 126.863 120.570 0.213 0.000 2.339 278 I HA 0.418 4.583 4.170 -0.008 0.000 0.290 278 I C -0.780 175.417 176.117 0.133 0.000 0.994 278 I CA -0.334 60.984 61.300 0.031 0.000 1.191 278 I CB 1.272 39.218 38.000 -0.091 0.000 1.343 278 I HN 0.547 nan 8.210 nan 0.000 0.458 279 F N 5.758 125.628 119.950 -0.133 0.000 2.507 279 F HA 0.343 4.866 4.527 -0.007 0.000 0.328 279 F C 0.685 176.456 175.800 -0.047 0.000 1.136 279 F CA -0.764 57.200 58.000 -0.061 0.000 0.930 279 F CB 1.671 40.636 39.000 -0.058 0.000 1.166 279 F HN 0.428 nan 8.300 nan 0.000 0.436 280 T N 3.371 117.565 114.554 -0.600 0.000 3.268 280 T HA 0.474 4.819 4.350 -0.008 0.000 0.244 280 T C 0.731 174.954 174.700 -0.796 0.000 0.915 280 T CA 0.012 61.786 62.100 -0.543 0.000 0.935 280 T CB -0.627 68.114 68.868 -0.212 0.000 1.110 280 T HN 1.645 nan 8.240 nan 0.000 0.573 281 A N 1.754 123.753 122.820 -1.369 0.000 2.415 281 A HA -0.178 4.137 4.320 -0.008 0.000 0.292 281 A C 0.743 177.748 177.584 -0.965 0.000 1.452 281 A CA 0.326 51.692 52.037 -1.119 0.000 0.750 281 A CB -2.248 16.569 19.000 -0.305 0.000 1.099 281 A HN 0.715 nan 8.150 nan 0.000 0.391 282 N N 0.266 118.371 118.700 -0.991 0.000 3.111 282 N HA 0.230 4.965 4.740 -0.008 0.000 0.302 282 N C 0.268 175.748 175.510 -0.050 0.000 1.317 282 N CA 0.231 53.029 53.050 -0.421 0.000 1.151 282 N CB -0.518 37.937 38.487 -0.055 0.000 1.456 282 N HN 0.687 nan 8.380 nan 0.000 0.547 283 F N 0.079 120.171 119.950 0.237 0.000 2.811 283 F HA 0.122 4.644 4.527 -0.008 0.000 0.301 283 F C 2.078 177.987 175.800 0.181 0.000 1.151 283 F CA -0.114 58.022 58.000 0.227 0.000 1.412 283 F CB -0.202 38.894 39.000 0.159 0.000 1.113 283 F HN 0.233 nan 8.300 nan 0.000 0.579 284 G N 1.030 110.057 108.800 0.378 0.000 2.622 284 G HA2 -0.415 3.540 3.960 -0.008 0.000 0.307 284 G HA3 -0.415 3.540 3.960 -0.008 0.000 0.307 284 G C 0.720 175.653 174.900 0.054 0.000 1.226 284 G CA 0.801 45.881 45.100 -0.034 0.000 0.997 284 G HN 0.275 nan 8.290 nan 0.000 0.551 285 D N 0.647 121.062 120.400 0.025 0.000 2.355 285 D HA 0.161 4.796 4.640 -0.008 0.000 0.218 285 D C 2.482 178.814 176.300 0.052 0.000 1.004 285 D CA 0.398 54.414 54.000 0.027 0.000 0.880 285 D CB -0.074 40.727 40.800 0.001 0.000 0.911 285 D HN 0.367 nan 8.370 nan 0.000 0.528 286 L N 0.798 122.075 121.223 0.091 0.000 2.058 286 L HA -0.307 4.028 4.340 -0.008 0.000 0.226 286 L C 1.361 178.248 176.870 0.028 0.000 1.089 286 L CA 2.112 56.991 54.840 0.064 0.000 0.799 286 L CB -0.639 41.473 42.059 0.090 0.000 0.900 286 L HN 0.358 nan 8.230 nan 0.000 0.442 287 G N -0.420 108.409 108.800 0.048 0.000 2.221 287 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.265 287 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.265 287 G C 0.273 175.182 174.900 0.016 0.000 1.041 287 G CA 0.516 45.637 45.100 0.035 0.000 0.807 287 G HN 0.426 nan 8.290 nan 0.000 0.502 288 T N 0.472 115.026 114.554 0.001 0.000 2.933 288 T HA 0.272 4.617 4.350 -0.008 0.000 0.306 288 T C 1.044 175.767 174.700 0.038 0.000 1.045 288 T CA 0.262 62.346 62.100 -0.027 0.000 1.143 288 T CB 0.743 69.583 68.868 -0.048 0.000 1.003 288 T HN 0.334 nan 8.240 nan 0.000 0.540 289 L N 4.084 125.265 121.223 -0.070 0.000 2.260 289 L HA 0.335 4.670 4.340 -0.008 0.000 0.289 289 L C -0.814 175.986 176.870 -0.116 0.000 1.057 289 L CA -0.518 54.300 54.840 -0.037 0.000 0.811 289 L CB 0.274 42.284 42.059 -0.082 0.000 1.184 289 L HN 0.671 nan 8.230 nan 0.000 0.429 290 Y N 2.968 123.246 120.300 -0.038 0.000 2.345 290 Y HA 0.311 4.856 4.550 -0.008 0.000 0.331 290 Y C 0.204 175.995 175.900 -0.182 0.000 0.959 290 Y CA -0.821 57.154 58.100 -0.209 0.000 1.204 290 Y CB 0.565 38.814 38.460 -0.352 0.000 1.135 290 Y HN 0.501 nan 8.280 nan 0.000 0.477 291 H N 2.801 121.967 119.070 0.160 0.000 2.826 291 H HA -0.180 4.371 4.556 -0.008 0.000 0.306 291 H C 0.331 175.714 175.328 0.092 0.000 1.235 291 H CA 0.838 56.957 56.048 0.117 0.000 1.150 291 H CB -1.273 28.573 29.762 0.140 0.000 1.409 291 H HN 0.866 nan 8.280 nan 0.000 0.420 292 E N -2.412 117.862 120.200 0.122 0.000 3.916 292 E HA -0.191 4.155 4.350 -0.008 0.000 0.331 292 E C 0.152 176.803 176.600 0.086 0.000 0.729 292 E CA 1.136 57.584 56.400 0.080 0.000 1.222 292 E CB -0.651 29.094 29.700 0.076 0.000 1.633 292 E HN 0.578 nan 8.360 nan 0.000 0.437 293 K N 1.383 121.857 120.400 0.124 0.000 2.211 293 K HA 0.305 4.621 4.320 -0.008 0.000 0.275 293 K C 0.418 177.084 176.600 0.110 0.000 1.024 293 K CA -0.492 55.863 56.287 0.113 0.000 0.887 293 K CB 1.612 34.191 32.500 0.131 0.000 1.084 293 K HN -0.019 nan 8.250 nan 0.000 0.463 294 K N 2.996 123.441 120.400 0.076 0.000 2.412 294 K HA -0.047 4.268 4.320 -0.008 0.000 0.284 294 K C 0.033 176.682 176.600 0.081 0.000 1.046 294 K CA 0.030 56.358 56.287 0.069 0.000 0.999 294 K CB 0.542 33.067 32.500 0.041 0.000 0.941 294 K HN 0.439 nan 8.250 nan 0.000 0.474 295 Q N 3.537 123.403 119.800 0.110 0.000 2.332 295 Q HA 0.141 4.477 4.340 -0.008 0.000 0.263 295 Q C -0.438 175.606 176.000 0.074 0.000 0.979 295 Q CA -0.671 55.184 55.803 0.087 0.000 0.885 295 Q CB 0.991 29.799 28.738 0.117 0.000 1.218 295 Q HN 0.538 nan 8.270 nan 0.000 0.405 296 V N 1.641 121.585 119.914 0.051 0.000 2.837 296 V HA 0.325 4.440 4.120 -0.008 0.000 0.310 296 V C -0.267 175.867 176.094 0.065 0.000 1.059 296 V CA -0.844 61.489 62.300 0.056 0.000 1.004 296 V CB 1.296 33.137 31.823 0.030 0.000 1.045 296 V HN 0.944 nan 8.190 nan 0.000 0.465 297 H N 2.633 121.656 119.070 -0.078 0.000 3.094 297 H HA 0.170 4.721 4.556 -0.008 0.000 0.320 297 H C 0.738 175.913 175.328 -0.255 0.000 1.000 297 H CA 1.831 57.756 56.048 -0.204 0.000 1.413 297 H CB -0.557 28.997 29.762 -0.348 0.000 1.405 297 H HN 1.032 nan 8.280 nan 0.000 0.586 298 H N 0.632 119.307 119.070 -0.657 0.000 3.109 298 H HA -0.152 4.399 4.556 -0.008 0.000 0.245 298 H C 1.250 176.399 175.328 -0.298 0.000 1.187 298 H CA 0.161 55.840 56.048 -0.614 0.000 1.136 298 H CB -1.288 27.951 29.762 -0.872 0.000 1.243 298 H HN 0.827 nan 8.280 nan 0.000 0.328 299 G N 0.713 109.459 108.800 -0.091 0.000 3.332 299 G HA2 0.449 4.404 3.960 -0.008 0.000 0.242 299 G HA3 0.449 4.404 3.960 -0.008 0.000 0.242 299 G C 0.678 175.504 174.900 -0.124 0.000 1.276 299 G CA 0.621 45.674 45.100 -0.078 0.000 0.988 299 G HN 0.656 nan 8.290 nan 0.000 0.517 300 G N -0.859 107.875 108.800 -0.110 0.000 2.338 300 G HA2 0.440 4.395 3.960 -0.008 0.000 0.295 300 G HA3 0.440 4.395 3.960 -0.008 0.000 0.295 300 G C -1.933 172.981 174.900 0.024 0.000 1.461 300 G CA -0.683 44.398 45.100 -0.033 0.000 0.817 300 G HN 0.564 nan 8.290 nan 0.000 0.556 301 I N 0.565 121.212 120.570 0.129 0.000 2.722 301 I HA 0.675 4.840 4.170 -0.008 0.000 0.292 301 I C 0.031 176.104 176.117 -0.073 0.000 1.267 301 I CA -0.541 60.729 61.300 -0.050 0.000 1.036 301 I CB 2.385 40.253 38.000 -0.220 0.000 1.281 301 I HN 0.954 nan 8.210 nan 0.000 0.423 302 T N 2.620 117.008 114.554 -0.277 0.000 2.944 302 T HA 0.628 4.973 4.350 -0.008 0.000 0.284 302 T C -0.730 173.667 174.700 -0.506 0.000 1.010 302 T CA -0.381 61.528 62.100 -0.317 0.000 1.025 302 T CB 1.409 70.020 68.868 -0.428 0.000 1.079 302 T HN 0.337 nan 8.240 nan 0.000 0.516 303 F N 0.397 120.416 119.950 0.116 0.000 2.769 303 F HA 0.335 4.858 4.527 -0.008 0.000 0.358 303 F C 0.108 175.996 175.800 0.147 0.000 1.285 303 F CA -0.850 57.250 58.000 0.167 0.000 1.199 303 F CB 0.995 40.187 39.000 0.319 0.000 1.558 303 F HN 0.602 nan 8.300 nan 0.000 0.583 304 E N 1.712 121.990 120.200 0.131 0.000 1.996 304 E HA 0.238 4.583 4.350 -0.008 0.000 0.280 304 E C -0.629 176.031 176.600 0.100 0.000 1.092 304 E CA -0.392 56.050 56.400 0.070 0.000 0.862 304 E CB 0.522 30.175 29.700 -0.078 0.000 1.066 304 E HN 0.372 nan 8.360 nan 0.000 0.396 305 C N 4.315 123.686 119.300 0.119 0.000 2.499 305 C HA 0.273 4.728 4.460 -0.008 0.000 0.386 305 C C 0.386 175.385 174.990 0.014 0.000 1.293 305 C CA -0.251 58.809 59.018 0.071 0.000 1.884 305 C CB -1.294 26.475 27.740 0.047 0.000 2.509 305 C HN 0.848 nan 8.230 nan 0.000 0.566 306 Q N 1.308 121.116 119.800 0.014 0.000 2.944 306 Q HA 0.459 4.794 4.340 -0.008 0.000 0.328 306 Q C -1.899 174.109 176.000 0.013 0.000 0.810 306 Q CA -0.878 54.917 55.803 -0.014 0.000 0.847 306 Q CB 0.622 29.333 28.738 -0.045 0.000 1.408 306 Q HN 0.259 nan 8.270 nan 0.000 0.484 307 V N 1.867 121.788 119.914 0.012 0.000 2.583 307 V HA 0.247 4.363 4.120 -0.008 0.000 0.287 307 V C 0.376 176.479 176.094 0.015 0.000 1.051 307 V CA 0.131 62.445 62.300 0.023 0.000 1.010 307 V CB 1.343 33.185 31.823 0.032 0.000 0.988 307 V HN 0.717 nan 8.190 nan 0.000 0.478 308 S N 7.077 122.789 115.700 0.020 0.000 2.558 308 S HA 0.118 4.583 4.470 -0.008 0.000 0.291 308 S C -2.030 172.567 174.600 -0.005 0.000 1.306 308 S CA -0.754 57.453 58.200 0.011 0.000 1.056 308 S CB 0.448 63.653 63.200 0.007 0.000 0.836 308 S HN 0.635 nan 8.310 nan 0.000 0.504 309 P HA 0.314 nan 4.420 nan 0.000 0.272 309 P C 0.793 178.072 177.300 -0.036 0.000 1.230 309 P CA 0.504 63.587 63.100 -0.029 0.000 0.788 309 P CB 0.208 31.880 31.700 -0.047 0.000 0.949 310 G N 0.467 109.247 108.800 -0.034 0.000 2.176 310 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.232 310 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.232 310 G C 1.020 175.905 174.900 -0.025 0.000 0.986 310 G CA 0.452 45.530 45.100 -0.037 0.000 0.643 310 G HN 0.639 nan 8.290 nan 0.000 0.522 311 S N -0.124 115.568 115.700 -0.013 0.000 2.507 311 S HA 0.039 4.504 4.470 -0.008 0.000 0.235 311 S C 1.663 176.262 174.600 -0.001 0.000 0.988 311 S CA 1.685 59.883 58.200 -0.004 0.000 0.944 311 S CB -0.020 63.184 63.200 0.007 0.000 0.762 311 S HN 0.475 nan 8.310 nan 0.000 0.526 312 E N 1.113 121.311 120.200 -0.003 0.000 2.208 312 E HA -0.014 4.332 4.350 -0.008 0.000 0.193 312 E C 1.954 178.551 176.600 -0.005 0.000 0.988 312 E CA 1.017 57.417 56.400 -0.000 0.000 0.828 312 E CB -0.163 29.536 29.700 -0.001 0.000 0.763 312 E HN 0.550 nan 8.360 nan 0.000 0.478 313 Q N -0.800 118.993 119.800 -0.012 0.000 2.378 313 Q HA 0.314 4.649 4.340 -0.008 0.000 0.229 313 Q C -0.005 175.986 176.000 -0.015 0.000 0.882 313 Q CA 0.415 56.209 55.803 -0.015 0.000 0.936 313 Q CB 1.063 29.787 28.738 -0.023 0.000 1.092 313 Q HN 0.178 nan 8.270 nan 0.000 0.535 314 I N 1.301 121.862 120.570 -0.016 0.000 2.668 314 I HA 0.232 4.397 4.170 -0.008 0.000 0.276 314 I C -2.003 174.110 176.117 -0.006 0.000 1.139 314 I CA -1.804 59.487 61.300 -0.014 0.000 1.133 314 I CB 1.674 39.659 38.000 -0.025 0.000 1.327 314 I HN -0.121 nan 8.210 nan 0.000 0.520 315 P HA -0.181 nan 4.420 nan 0.000 0.217 315 P C 1.068 178.373 177.300 0.008 0.000 1.148 315 P CA 1.435 64.538 63.100 0.006 0.000 0.828 315 P CB 0.316 32.021 31.700 0.008 0.000 0.783 316 E N -0.395 119.808 120.200 0.005 0.000 2.209 316 E HA -0.128 4.217 4.350 -0.008 0.000 0.196 316 E C 1.947 178.553 176.600 0.010 0.000 0.993 316 E CA 0.718 57.122 56.400 0.008 0.000 0.819 316 E CB -0.973 28.730 29.700 0.006 0.000 0.745 316 E HN 0.279 nan 8.360 nan 0.000 0.477 317 L N -0.543 120.684 121.223 0.006 0.000 2.191 317 L HA -0.010 4.325 4.340 -0.008 0.000 0.212 317 L C 1.238 178.118 176.870 0.017 0.000 1.103 317 L CA 0.806 55.651 54.840 0.009 0.000 0.769 317 L CB -0.566 41.493 42.059 0.000 0.000 0.908 317 L HN 0.307 nan 8.230 nan 0.000 0.438 318 G N -0.643 108.168 108.800 0.019 0.000 2.325 318 G HA2 0.034 3.989 3.960 -0.008 0.000 0.285 318 G HA3 0.034 3.989 3.960 -0.008 0.000 0.285 318 G C -2.114 172.803 174.900 0.029 0.000 1.303 318 G CA -0.396 44.720 45.100 0.026 0.000 0.970 318 G HN 0.036 nan 8.290 nan 0.000 0.490 319 D N -0.760 119.663 120.400 0.039 0.000 2.855 319 D HA 0.504 5.139 4.640 -0.008 0.000 0.241 319 D C 1.031 177.369 176.300 0.063 0.000 1.277 319 D CA -0.320 53.707 54.000 0.045 0.000 0.918 319 D CB 1.060 41.885 40.800 0.042 0.000 1.462 319 D HN 0.980 nan 8.370 nan 0.000 0.559 320 I N 1.426 122.033 120.570 0.062 0.000 3.810 320 I HA 0.267 4.432 4.170 -0.008 0.000 0.322 320 I C 0.606 176.783 176.117 0.100 0.000 1.288 320 I CA -0.572 60.779 61.300 0.085 0.000 1.143 320 I CB -0.063 37.972 38.000 0.058 0.000 1.012 320 I HN 0.222 nan 8.210 nan 0.000 0.423 321 S N 1.992 117.742 115.700 0.084 0.000 2.579 321 S HA 0.369 4.834 4.470 -0.008 0.000 0.275 321 S C -0.539 174.122 174.600 0.102 0.000 1.345 321 S CA -0.415 57.832 58.200 0.078 0.000 1.031 321 S CB 1.438 64.670 63.200 0.054 0.000 0.892 321 S HN 0.420 nan 8.310 nan 0.000 0.529 322 L N 3.336 124.610 121.223 0.084 0.000 2.406 322 L HA 0.528 4.863 4.340 -0.008 0.000 0.270 322 L C -0.777 176.114 176.870 0.035 0.000 0.982 322 L CA -0.398 54.489 54.840 0.078 0.000 0.843 322 L CB 1.498 43.601 42.059 0.074 0.000 1.225 322 L HN 0.674 nan 8.230 nan 0.000 0.412 323 K N 3.565 123.986 120.400 0.034 0.000 2.237 323 K HA 0.533 4.848 4.320 -0.008 0.000 0.270 323 K C 0.104 176.707 176.600 0.006 0.000 1.015 323 K CA -0.183 56.115 56.287 0.019 0.000 0.949 323 K CB 1.064 33.578 32.500 0.023 0.000 0.976 323 K HN 0.751 nan 8.250 nan 0.000 0.472 324 A N 0.985 123.804 122.820 -0.000 0.000 2.565 324 A HA 0.319 4.634 4.320 -0.008 0.000 0.237 324 A C 1.375 178.956 177.584 -0.004 0.000 1.053 324 A CA 1.105 53.137 52.037 -0.008 0.000 0.755 324 A CB -0.735 18.263 19.000 -0.004 0.000 0.980 324 A HN 0.945 nan 8.150 nan 0.000 0.506 325 G N 1.113 109.907 108.800 -0.011 0.000 2.267 325 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.257 325 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.257 325 G C 0.159 175.059 174.900 0.000 0.000 0.998 325 G CA 0.508 45.604 45.100 -0.006 0.000 0.620 325 G HN 0.877 nan 8.290 nan 0.000 0.529 326 E N 0.822 121.026 120.200 0.006 0.000 2.331 326 E HA 0.311 4.657 4.350 -0.008 0.000 0.272 326 E C 0.149 176.763 176.600 0.024 0.000 1.036 326 E CA -0.397 56.014 56.400 0.020 0.000 0.864 326 E CB 1.278 30.998 29.700 0.034 0.000 1.035 326 E HN 0.383 nan 8.360 nan 0.000 0.408 327 K N 3.797 124.217 120.400 0.032 0.000 2.262 327 K HA 0.080 4.395 4.320 -0.008 0.000 0.282 327 K C -1.043 175.607 176.600 0.083 0.000 1.066 327 K CA -0.365 55.949 56.287 0.045 0.000 0.901 327 K CB 0.407 32.929 32.500 0.037 0.000 1.089 327 K HN 0.466 nan 8.250 nan 0.000 0.476 328 Y N 3.754 124.035 120.300 -0.032 0.000 2.309 328 Y HA 0.123 4.669 4.550 -0.008 0.000 0.327 328 Y C -0.635 175.285 175.900 0.034 0.000 1.172 328 Y CA 0.275 58.381 58.100 0.011 0.000 1.280 328 Y CB 0.933 39.398 38.460 0.009 0.000 1.234 328 Y HN 0.582 nan 8.280 nan 0.000 0.512 329 Q N 4.081 123.583 119.800 -0.497 0.000 2.345 329 Q HA 0.792 5.127 4.340 -0.008 0.000 0.275 329 Q C -1.740 173.971 176.000 -0.482 0.000 1.063 329 Q CA -1.221 54.405 55.803 -0.294 0.000 0.819 329 Q CB 2.412 31.133 28.738 -0.028 0.000 1.356 329 Q HN 0.837 nan 8.270 nan 0.000 0.418 330 A N 1.148 123.853 122.820 -0.193 0.000 2.594 330 A HA 0.894 5.209 4.320 -0.008 0.000 0.295 330 A C -1.216 176.502 177.584 0.222 0.000 1.071 330 A CA -0.499 51.522 52.037 -0.026 0.000 0.685 330 A CB 2.266 21.247 19.000 -0.031 0.000 1.285 330 A HN 0.495 nan 8.150 nan 0.000 0.405 331 T N 1.373 116.046 114.554 0.198 0.000 3.032 331 T HA 0.695 5.040 4.350 -0.008 0.000 0.312 331 T C -0.897 173.861 174.700 0.097 0.000 1.078 331 T CA -0.271 61.956 62.100 0.211 0.000 1.028 331 T CB 1.801 70.780 68.868 0.184 0.000 1.091 331 T HN 0.710 nan 8.240 nan 0.000 0.457 332 T N 3.087 117.664 114.554 0.038 0.000 2.916 332 T HA 0.708 5.053 4.350 -0.008 0.000 0.298 332 T C -0.786 173.748 174.700 -0.277 0.000 1.031 332 T CA -0.510 61.519 62.100 -0.119 0.000 0.993 332 T CB 0.972 69.776 68.868 -0.107 0.000 1.045 332 T HN 0.451 nan 8.240 nan 0.000 0.454 333 I N 2.582 122.953 120.570 -0.331 0.000 2.533 333 I HA 0.435 4.600 4.170 -0.008 0.000 0.290 333 I C -1.411 174.502 176.117 -0.341 0.000 1.056 333 I CA -0.934 60.204 61.300 -0.270 0.000 1.057 333 I CB 1.926 39.904 38.000 -0.037 0.000 1.240 333 I HN 0.622 nan 8.210 nan 0.000 0.423 334 Y N 4.006 124.334 120.300 0.046 0.000 2.345 334 Y HA 0.461 5.006 4.550 -0.008 0.000 0.331 334 Y C 0.325 176.521 175.900 0.492 0.000 0.959 334 Y CA -0.564 57.704 58.100 0.279 0.000 1.204 334 Y CB 1.980 40.717 38.460 0.463 0.000 1.135 334 Y HN 0.429 nan 8.280 nan 0.000 0.477 335 S N 4.370 120.390 115.700 0.534 0.000 2.437 335 S HA 0.555 5.020 4.470 -0.008 0.000 0.305 335 S C -1.155 173.573 174.600 0.213 0.000 1.109 335 S CA -0.655 57.776 58.200 0.385 0.000 1.099 335 S CB 0.461 63.855 63.200 0.325 0.000 1.004 335 S HN 0.596 nan 8.310 nan 0.000 0.475 336 L N 6.918 128.228 121.223 0.145 0.000 2.289 336 L HA 0.614 4.949 4.340 -0.008 0.000 0.285 336 L C -0.858 175.816 176.870 -0.328 0.000 1.049 336 L CA 0.157 54.954 54.840 -0.072 0.000 0.804 336 L CB 0.734 42.746 42.059 -0.079 0.000 1.195 336 L HN 0.719 nan 8.230 nan 0.000 0.428 337 H N 2.759 121.853 119.070 0.041 0.000 2.768 337 H HA 0.498 5.049 4.556 -0.008 0.000 0.371 337 H C -0.968 174.356 175.328 -0.008 0.000 1.151 337 H CA -0.846 55.221 56.048 0.031 0.000 1.165 337 H CB 2.091 31.872 29.762 0.033 0.000 1.722 337 H HN 0.519 nan 8.280 nan 0.000 0.543 338 T N 2.640 117.269 114.554 0.125 0.000 2.847 338 T HA 0.180 4.525 4.350 -0.008 0.000 0.291 338 T C 0.164 174.890 174.700 0.044 0.000 0.998 338 T CA -1.030 61.100 62.100 0.051 0.000 0.967 338 T CB 1.358 70.239 68.868 0.022 0.000 0.954 338 T HN 0.528 nan 8.240 nan 0.000 0.441 339 K N 4.678 125.091 120.400 0.021 0.000 2.326 339 K HA 0.517 4.832 4.320 -0.008 0.000 0.275 339 K C -0.756 175.848 176.600 0.007 0.000 1.018 339 K CA -0.393 55.901 56.287 0.010 0.000 0.962 339 K CB 0.685 33.182 32.500 -0.005 0.000 0.953 339 K HN 0.444 nan 8.250 nan 0.000 0.475 340 L N 0.000 121.227 121.223 0.007 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.843 54.840 0.005 0.000 0.813 340 L CB 0.000 42.065 42.059 0.009 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502