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 1ns8_1_B 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 INHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH 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 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.215 121.814 120.570 0.047 0.000 2.509 3 I HA 0.730 4.897 4.170 -0.006 0.000 0.293 3 I C -0.504 175.637 176.117 0.041 0.000 1.020 3 I CA -0.574 60.754 61.300 0.048 0.000 1.088 3 I CB 2.183 40.214 38.000 0.051 0.000 1.267 3 I HN 0.603 nan 8.210 nan 0.000 0.430 4 K N 5.685 126.107 120.400 0.036 0.000 2.464 4 K HA 0.731 5.048 4.320 -0.006 0.000 0.253 4 K C -1.457 175.166 176.600 0.038 0.000 0.933 4 K CA -0.377 55.931 56.287 0.035 0.000 0.801 4 K CB 2.172 34.687 32.500 0.025 0.000 1.271 4 K HN 0.435 nan 8.250 nan 0.000 0.430 5 I N 2.658 123.259 120.570 0.053 0.000 2.730 5 I HA 0.623 4.789 4.170 -0.006 0.000 0.298 5 I C -0.611 175.552 176.117 0.077 0.000 1.089 5 I CA -1.071 60.271 61.300 0.071 0.000 1.041 5 I CB 2.269 40.336 38.000 0.112 0.000 1.235 5 I HN 0.665 nan 8.210 nan 0.000 0.423 6 R N 1.951 122.505 120.500 0.090 0.000 2.716 6 R HA 0.381 4.718 4.340 -0.006 0.000 0.271 6 R C -1.682 174.703 176.300 0.142 0.000 1.028 6 R CA -0.947 55.215 56.100 0.104 0.000 0.883 6 R CB 1.220 31.575 30.300 0.092 0.000 1.250 6 R HN 0.580 nan 8.270 nan 0.000 0.465 7 D N 0.847 121.332 120.400 0.141 0.000 2.414 7 D HA -0.014 4.623 4.640 -0.006 0.000 0.242 7 D C -0.343 176.102 176.300 0.242 0.000 1.129 7 D CA -0.224 53.876 54.000 0.167 0.000 0.885 7 D CB 0.877 41.746 40.800 0.115 0.000 1.198 7 D HN 0.480 nan 8.370 nan 0.000 0.437 8 F N 0.404 120.394 119.950 0.066 0.000 2.706 8 F HA 0.311 4.835 4.527 -0.006 0.000 0.308 8 F C 0.694 176.532 175.800 0.065 0.000 1.095 8 F CA 0.750 58.789 58.000 0.065 0.000 1.244 8 F CB 0.577 39.617 39.000 0.065 0.000 1.063 8 F HN 0.811 nan 8.300 nan 0.000 0.582 9 G N 0.242 109.072 108.800 0.049 0.000 2.528 9 G HA2 0.031 3.988 3.960 -0.006 0.000 0.681 9 G HA3 0.031 3.988 3.960 -0.006 0.000 0.681 9 G C 0.182 175.091 174.900 0.015 0.000 1.340 9 G CA -0.575 44.501 45.100 -0.040 0.000 0.855 9 G HN 0.434 nan 8.290 nan 0.000 0.649 10 L N -0.313 120.913 121.223 0.005 0.000 4.555 10 L HA -0.249 4.088 4.340 -0.006 0.000 0.431 10 L C 2.057 178.958 176.870 0.051 0.000 1.136 10 L CA 1.724 56.576 54.840 0.020 0.000 0.972 10 L CB -1.370 40.697 42.059 0.013 0.000 1.999 10 L HN 2.935 nan 8.230 nan 0.000 0.900 11 G N -1.024 107.819 108.800 0.071 0.000 2.179 11 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.220 11 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.220 11 G C 0.250 175.234 174.900 0.140 0.000 0.990 11 G CA 0.462 45.617 45.100 0.092 0.000 0.646 11 G HN 0.907 nan 8.290 nan 0.000 0.517 12 S N -0.089 115.710 115.700 0.166 0.000 2.652 12 S HA 0.743 5.210 4.470 -0.006 0.000 0.270 12 S C -0.584 174.176 174.600 0.267 0.000 1.243 12 S CA -0.321 58.017 58.200 0.229 0.000 0.999 12 S CB 2.346 65.705 63.200 0.265 0.000 0.973 12 S HN 0.139 nan 8.310 nan 0.000 0.544 13 D N 0.062 120.618 120.400 0.261 0.000 2.419 13 D HA 0.546 5.183 4.640 -0.006 0.000 0.234 13 D C -1.172 175.171 176.300 0.072 0.000 1.014 13 D CA -0.465 53.666 54.000 0.218 0.000 0.919 13 D CB 1.713 42.670 40.800 0.261 0.000 1.366 13 D HN 0.453 nan 8.370 nan 0.000 0.490 14 L N 1.372 122.603 121.223 0.014 0.000 2.305 14 L HA 0.496 4.832 4.340 -0.006 0.000 0.284 14 L C -1.339 175.465 176.870 -0.110 0.000 1.013 14 L CA -0.420 54.294 54.840 -0.210 0.000 0.819 14 L CB 1.043 42.953 42.059 -0.248 0.000 1.227 14 L HN 0.249 nan 8.230 nan 0.000 0.417 15 I N 4.180 124.667 120.570 -0.138 0.000 2.328 15 I HA 0.416 4.583 4.170 -0.006 0.000 0.287 15 I C -0.209 175.869 176.117 -0.065 0.000 1.012 15 I CA 0.225 61.485 61.300 -0.067 0.000 1.195 15 I CB 1.474 39.425 38.000 -0.082 0.000 1.350 15 I HN 0.527 nan 8.210 nan 0.000 0.464 16 S N 7.152 122.820 115.700 -0.053 0.000 2.449 16 S HA 0.737 5.204 4.470 -0.006 0.000 0.310 16 S C -0.351 174.238 174.600 -0.018 0.000 1.096 16 S CA -0.703 57.451 58.200 -0.077 0.000 1.095 16 S CB 0.975 64.133 63.200 -0.070 0.000 1.007 16 S HN 0.335 nan 8.310 nan 0.000 0.474 17 L N 2.345 123.555 121.223 -0.022 0.000 2.342 17 L HA 0.697 5.034 4.340 -0.006 0.000 0.271 17 L C -0.292 176.632 176.870 0.090 0.000 1.008 17 L CA -0.704 54.176 54.840 0.066 0.000 0.818 17 L CB 2.008 44.160 42.059 0.154 0.000 1.296 17 L HN 0.469 nan 8.230 nan 0.000 0.427 18 T N 0.990 115.628 114.554 0.140 0.000 2.879 18 T HA 0.334 4.681 4.350 -0.006 0.000 0.290 18 T C -0.400 174.417 174.700 0.194 0.000 0.993 18 T CA -0.848 61.351 62.100 0.164 0.000 0.975 18 T CB 1.472 70.397 68.868 0.094 0.000 0.981 18 T HN 0.695 nan 8.240 nan 0.000 0.439 19 N N 1.893 120.747 118.700 0.256 0.000 2.476 19 N HA 0.229 4.966 4.740 -0.006 0.000 0.287 19 N C 1.138 176.694 175.510 0.076 0.000 1.262 19 N CA -1.034 52.092 53.050 0.128 0.000 0.980 19 N CB 0.652 39.128 38.487 -0.018 0.000 1.163 19 N HN 0.595 nan 8.380 nan 0.000 0.592 20 K N -1.384 119.032 120.400 0.027 0.000 2.280 20 K HA -0.022 4.294 4.320 -0.006 0.000 0.202 20 K C 1.144 177.762 176.600 0.030 0.000 1.047 20 K CA 1.230 57.531 56.287 0.023 0.000 0.942 20 K CB -0.402 32.101 32.500 0.006 0.000 0.739 20 K HN 0.546 nan 8.250 nan 0.000 0.457 21 A N 0.299 123.141 122.820 0.037 0.000 2.238 21 A HA 0.266 4.582 4.320 -0.006 0.000 0.208 21 A C 1.493 179.115 177.584 0.064 0.000 1.177 21 A CA 0.577 52.641 52.037 0.045 0.000 0.804 21 A CB -0.399 18.627 19.000 0.042 0.000 0.823 21 A HN 0.624 nan 8.150 nan 0.000 0.482 22 G N -1.666 107.185 108.800 0.085 0.000 2.175 22 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.244 22 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.244 22 G C 0.191 175.161 174.900 0.117 0.000 0.982 22 G CA 0.099 45.249 45.100 0.083 0.000 0.641 22 G HN 0.743 nan 8.290 nan 0.000 0.527 23 V N 2.115 122.148 119.914 0.199 0.000 2.583 23 V HA 0.624 4.740 4.120 -0.006 0.000 0.287 23 V C 0.980 177.264 176.094 0.316 0.000 1.051 23 V CA 0.594 63.060 62.300 0.277 0.000 1.010 23 V CB 1.339 33.423 31.823 0.435 0.000 0.988 23 V HN 0.811 nan 8.190 nan 0.000 0.478 24 T N 3.572 118.227 114.554 0.167 0.000 2.885 24 T HA 0.816 5.162 4.350 -0.006 0.000 0.285 24 T C -0.768 173.864 174.700 -0.114 0.000 1.019 24 T CA -0.619 61.506 62.100 0.040 0.000 1.010 24 T CB 1.905 70.773 68.868 0.001 0.000 1.022 24 T HN 0.577 nan 8.240 nan 0.000 0.466 25 I N 1.712 122.058 120.570 -0.373 0.000 2.802 25 I HA 0.671 4.838 4.170 -0.006 0.000 0.298 25 I C -1.124 174.564 176.117 -0.715 0.000 1.176 25 I CA -0.529 60.338 61.300 -0.722 0.000 1.025 25 I CB 2.219 39.349 38.000 -1.450 0.000 1.243 25 I HN 1.083 nan 8.210 nan 0.000 0.424 26 S N 4.694 119.841 115.700 -0.923 0.000 2.569 26 S HA 0.774 5.240 4.470 -0.006 0.000 0.280 26 S C -1.207 172.694 174.600 -1.165 0.000 1.111 26 S CA -0.604 57.118 58.200 -0.797 0.000 0.887 26 S CB 1.671 64.599 63.200 -0.453 0.000 1.095 26 S HN 0.429 nan 8.310 nan 0.000 0.476 27 F N 0.163 119.862 119.950 -0.418 0.000 2.620 27 F HA 0.819 5.343 4.527 -0.005 0.000 0.320 27 F C 0.524 176.073 175.800 -0.418 0.000 1.069 27 F CA -0.722 57.016 58.000 -0.438 0.000 0.953 27 F CB 2.307 41.124 39.000 -0.305 0.000 1.322 27 F HN 0.722 nan 8.300 nan 0.000 0.479 28 T N 0.013 114.420 114.554 -0.245 0.000 2.906 28 T HA 0.239 4.586 4.350 -0.006 0.000 0.295 28 T C 0.328 174.888 174.700 -0.234 0.000 1.061 28 T CA -0.779 61.170 62.100 -0.251 0.000 1.000 28 T CB 0.938 69.620 68.868 -0.310 0.000 1.103 28 T HN 0.712 nan 8.240 nan 0.000 0.486 29 N N 3.226 121.923 118.700 -0.005 0.000 2.461 29 N HA 0.011 4.748 4.740 -0.006 0.000 0.188 29 N C 0.487 176.020 175.510 0.038 0.000 1.134 29 N CA -0.073 53.043 53.050 0.110 0.000 0.878 29 N CB -0.350 38.453 38.487 0.527 0.000 0.972 29 N HN 0.444 nan 8.380 nan 0.000 0.456 30 L N 1.061 122.280 121.223 -0.007 0.000 2.385 30 L HA 0.433 4.769 4.340 -0.006 0.000 0.285 30 L C 0.957 177.761 176.870 -0.110 0.000 1.125 30 L CA 0.661 55.519 54.840 0.030 0.000 0.890 30 L CB -0.260 41.832 42.059 0.055 0.000 1.251 30 L HN 0.411 nan 8.230 nan 0.000 0.445 31 G N 3.648 112.424 108.800 -0.041 0.000 2.136 31 G HA2 -0.065 3.891 3.960 -0.006 0.000 0.242 31 G HA3 -0.065 3.891 3.960 -0.006 0.000 0.242 31 G C 0.707 175.222 174.900 -0.642 0.000 0.989 31 G CA -0.017 45.006 45.100 -0.129 0.000 0.682 31 G HN 2.020 nan 8.290 nan 0.000 0.522 32 A N -1.089 121.010 122.820 -1.201 0.000 2.312 32 A HA -0.056 4.261 4.320 -0.006 0.000 0.286 32 A C 0.743 177.821 177.584 -0.844 0.000 1.425 32 A CA 2.496 53.528 52.037 -1.676 0.000 0.748 32 A CB -1.113 16.689 19.000 -1.996 0.000 1.126 32 A HN 1.881 nan 8.150 nan 0.000 0.368 33 R N 0.552 120.656 120.500 -0.659 0.000 2.740 33 R HA 0.754 5.091 4.340 -0.006 0.000 0.282 33 R C -0.170 175.941 176.300 -0.315 0.000 0.969 33 R CA -0.881 55.001 56.100 -0.364 0.000 0.918 33 R CB 1.083 31.161 30.300 -0.369 0.000 1.175 33 R HN 0.756 nan 8.270 nan 0.000 0.464 34 I N 4.280 124.683 120.570 -0.278 0.000 2.474 34 I HA 0.045 4.212 4.170 -0.006 0.000 0.287 34 I C 0.083 175.920 176.117 -0.468 0.000 1.048 34 I CA -0.117 60.848 61.300 -0.558 0.000 1.383 34 I CB 1.431 38.936 38.000 -0.825 0.000 1.412 34 I HN 0.550 nan 8.210 nan 0.000 0.531 35 V N 5.481 125.055 119.914 -0.566 0.000 2.908 35 V HA 0.235 4.352 4.120 -0.006 0.000 0.240 35 V C 0.079 176.037 176.094 -0.227 0.000 1.117 35 V CA 0.622 62.748 62.300 -0.290 0.000 1.133 35 V CB -0.018 31.594 31.823 -0.351 0.000 0.857 35 V HN 0.818 nan 8.190 nan 0.000 0.478 36 D N -2.664 117.510 120.400 -0.377 0.000 2.622 36 D HA 0.361 4.998 4.640 -0.006 0.000 0.255 36 D C -2.439 173.707 176.300 -0.257 0.000 1.246 36 D CA -0.372 53.514 54.000 -0.189 0.000 0.795 36 D CB 2.182 42.963 40.800 -0.032 0.000 1.369 36 D HN -0.076 nan 8.370 nan 0.000 0.425 37 W N 2.784 123.906 121.300 -0.297 0.000 3.268 37 W HA 0.410 5.066 4.660 -0.005 0.000 0.330 37 W C -1.580 174.855 176.519 -0.140 0.000 1.074 37 W CA -0.393 56.758 57.345 -0.324 0.000 1.263 37 W CB 0.751 30.002 29.460 -0.349 0.000 1.250 37 W HN 0.328 nan 8.180 nan 0.000 0.425 38 Q N 3.709 123.546 119.800 0.061 0.000 2.394 38 Q HA 0.505 4.842 4.340 -0.006 0.000 0.273 38 Q C -1.007 174.935 176.000 -0.096 0.000 1.089 38 Q CA -1.024 54.736 55.803 -0.072 0.000 0.812 38 Q CB 3.826 32.505 28.738 -0.099 0.000 1.353 38 Q HN 0.308 nan 8.270 nan 0.000 0.438 39 K N 1.963 122.284 120.400 -0.133 0.000 2.507 39 K HA 0.139 4.456 4.320 -0.006 0.000 0.252 39 K C -1.225 175.327 176.600 -0.080 0.000 0.943 39 K CA -0.304 55.924 56.287 -0.099 0.000 0.808 39 K CB 0.902 33.323 32.500 -0.132 0.000 1.142 39 K HN 0.604 nan 8.250 nan 0.000 0.426 40 D N 3.224 123.593 120.400 -0.051 0.000 2.708 40 D HA -0.193 4.444 4.640 -0.006 0.000 0.236 40 D C 0.639 176.896 176.300 -0.072 0.000 1.146 40 D CA 1.781 55.752 54.000 -0.048 0.000 0.662 40 D CB -1.120 39.657 40.800 -0.038 0.000 1.059 40 D HN 1.110 nan 8.370 nan 0.000 0.428 41 G N -0.252 108.489 108.800 -0.098 0.000 2.162 41 G HA2 -0.379 3.578 3.960 -0.006 0.000 0.260 41 G HA3 -0.379 3.578 3.960 -0.006 0.000 0.260 41 G C 0.289 175.057 174.900 -0.221 0.000 0.976 41 G CA 0.822 45.836 45.100 -0.143 0.000 0.655 41 G HN 0.628 nan 8.290 nan 0.000 0.533 42 K N 0.811 121.095 120.400 -0.194 0.000 2.206 42 K HA 0.483 4.799 4.320 -0.006 0.000 0.264 42 K C 0.035 176.512 176.600 -0.205 0.000 0.967 42 K CA -0.945 55.224 56.287 -0.198 0.000 0.844 42 K CB 0.476 32.920 32.500 -0.093 0.000 1.099 42 K HN 0.246 nan 8.250 nan 0.000 0.441 43 H N 5.292 124.351 119.070 -0.018 0.000 2.848 43 H HA 0.030 4.583 4.556 -0.005 0.000 0.317 43 H C 0.856 176.183 175.328 -0.002 0.000 1.046 43 H CA 0.262 56.308 56.048 -0.003 0.000 1.470 43 H CB 0.929 30.721 29.762 0.050 0.000 1.483 43 H HN 0.578 nan 8.280 nan 0.000 0.548 44 L N 3.836 125.122 121.223 0.105 0.000 2.477 44 L HA 0.173 4.509 4.340 -0.006 0.000 0.220 44 L C 1.098 178.078 176.870 0.184 0.000 1.106 44 L CA 0.591 55.478 54.840 0.079 0.000 0.851 44 L CB 0.172 42.151 42.059 -0.133 0.000 0.994 44 L HN 0.494 nan 8.230 nan 0.000 0.462 45 I N -3.697 116.934 120.570 0.101 0.000 3.322 45 I HA 0.409 4.576 4.170 -0.006 0.000 0.313 45 I C -0.947 175.117 176.117 -0.088 0.000 1.129 45 I CA -1.092 60.181 61.300 -0.044 0.000 0.963 45 I CB 1.981 39.870 38.000 -0.184 0.000 1.273 45 I HN -0.277 nan 8.210 nan 0.000 0.473 46 L N 1.612 122.726 121.223 -0.182 0.000 2.325 46 L HA 0.896 5.232 4.340 -0.006 0.000 0.279 46 L C 0.264 176.994 176.870 -0.232 0.000 1.054 46 L CA -0.360 54.267 54.840 -0.355 0.000 0.804 46 L CB 1.227 42.863 42.059 -0.704 0.000 1.200 46 L HN 0.964 nan 8.230 nan 0.000 0.436 47 G N 1.462 110.103 108.800 -0.265 0.000 2.523 47 G HA2 0.505 4.462 3.960 -0.006 0.000 0.291 47 G HA3 0.505 4.462 3.960 -0.006 0.000 0.291 47 G C -1.561 173.050 174.900 -0.481 0.000 1.450 47 G CA -0.634 44.309 45.100 -0.262 0.000 0.790 47 G HN 0.299 nan 8.290 nan 0.000 0.496 48 F N -0.566 119.284 119.950 -0.168 0.000 2.461 48 F HA 0.420 4.944 4.527 -0.006 0.000 0.332 48 F C 0.986 176.865 175.800 0.131 0.000 1.073 48 F CA -0.909 56.917 58.000 -0.291 0.000 1.017 48 F CB 1.738 40.287 39.000 -0.751 0.000 1.301 48 F HN 0.328 nan 8.300 nan 0.000 0.492 49 D N -0.366 120.213 120.400 0.298 0.000 2.349 49 D HA 0.056 4.693 4.640 -0.006 0.000 0.214 49 D C -0.070 176.261 176.300 0.050 0.000 1.063 49 D CA 0.582 54.748 54.000 0.276 0.000 0.847 49 D CB 0.540 41.458 40.800 0.197 0.000 0.933 49 D HN 0.389 nan 8.370 nan 0.000 0.513 50 S N -1.362 114.196 115.700 -0.236 0.000 2.565 50 S HA 0.554 5.021 4.470 -0.006 0.000 0.269 50 S C 0.718 174.916 174.600 -0.670 0.000 1.153 50 S CA -0.301 57.386 58.200 -0.854 0.000 0.835 50 S CB 1.868 64.801 63.200 -0.444 0.000 1.122 50 S HN -0.106 nan 8.310 nan 0.000 0.462 51 A N 1.824 124.116 122.820 -0.879 0.000 1.908 51 A HA -0.081 4.236 4.320 -0.006 0.000 0.218 51 A C 2.004 179.574 177.584 -0.023 0.000 1.181 51 A CA 2.035 53.985 52.037 -0.144 0.000 0.627 51 A CB -1.010 17.954 19.000 -0.059 0.000 0.818 51 A HN 0.920 nan 8.150 nan 0.000 0.445 52 K N -0.283 120.030 120.400 -0.145 0.000 2.103 52 K HA -0.212 4.105 4.320 -0.006 0.000 0.207 52 K C 1.914 178.396 176.600 -0.196 0.000 1.048 52 K CA 1.709 57.916 56.287 -0.134 0.000 0.930 52 K CB -0.180 32.227 32.500 -0.155 0.000 0.716 52 K HN 0.657 nan 8.250 nan 0.000 0.444 53 E N -0.706 119.308 120.200 -0.310 0.000 2.085 53 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 53 E C 1.867 178.053 176.600 -0.690 0.000 0.994 53 E CA 1.492 57.514 56.400 -0.631 0.000 0.801 53 E CB -0.127 29.062 29.700 -0.850 0.000 0.743 53 E HN 0.417 nan 8.360 nan 0.000 0.453 54 Y N 0.583 120.766 120.300 -0.195 0.000 2.181 54 Y HA -0.171 4.376 4.550 -0.005 0.000 0.288 54 Y C 2.192 178.044 175.900 -0.080 0.000 1.146 54 Y CA 0.923 59.038 58.100 0.025 0.000 1.164 54 Y CB -0.073 38.489 38.460 0.171 0.000 0.982 54 Y HN 0.016 nan 8.280 nan 0.000 0.515 55 L N -0.582 120.675 121.223 0.056 0.000 2.291 55 L HA -0.138 4.199 4.340 -0.006 0.000 0.214 55 L C 1.834 178.651 176.870 -0.088 0.000 1.120 55 L CA 1.224 56.055 54.840 -0.016 0.000 0.799 55 L CB -0.283 41.763 42.059 -0.022 0.000 0.925 55 L HN 0.310 nan 8.230 nan 0.000 0.446 56 E N -0.341 119.759 120.200 -0.166 0.000 2.251 56 E HA -0.046 4.300 4.350 -0.006 0.000 0.194 56 E C 1.797 178.253 176.600 -0.240 0.000 0.964 56 E CA 0.316 56.600 56.400 -0.193 0.000 0.868 56 E CB 0.455 30.021 29.700 -0.223 0.000 0.828 56 E HN 0.433 nan 8.360 nan 0.000 0.481 57 K N 0.024 120.203 120.400 -0.368 0.000 2.159 57 K HA 0.055 4.372 4.320 -0.006 0.000 0.210 57 K C 0.227 176.720 176.600 -0.178 0.000 1.026 57 K CA 0.567 56.624 56.287 -0.384 0.000 0.959 57 K CB 0.437 32.483 32.500 -0.757 0.000 0.890 57 K HN -0.140 nan 8.250 nan 0.000 0.459 58 D N -1.191 119.175 120.400 -0.057 0.000 2.738 58 D HA 0.248 4.885 4.640 -0.006 0.000 0.218 58 D C -0.720 175.723 176.300 0.239 0.000 1.345 58 D CA -0.334 53.731 54.000 0.108 0.000 0.943 58 D CB 1.760 42.663 40.800 0.172 0.000 1.514 58 D HN 0.139 nan 8.370 nan 0.000 0.585 59 A N 3.153 126.018 122.820 0.076 0.000 2.235 59 A HA 0.003 4.320 4.320 -0.006 0.000 0.208 59 A C 0.946 178.589 177.584 0.098 0.000 1.172 59 A CA 0.744 52.850 52.037 0.115 0.000 0.786 59 A CB -0.464 18.526 19.000 -0.017 0.000 0.804 59 A HN 0.655 nan 8.150 nan 0.000 0.479 60 Y N 0.203 120.639 120.300 0.225 0.000 2.347 60 Y HA 0.076 4.622 4.550 -0.006 0.000 0.294 60 Y C -1.384 174.563 175.900 0.080 0.000 1.117 60 Y CA -0.528 57.566 58.100 -0.011 0.000 1.184 60 Y CB -0.970 37.262 38.460 -0.380 0.000 1.047 60 Y HN 0.151 nan 8.280 nan 0.000 0.546 61 P HA -0.017 nan 4.420 nan 0.000 0.260 61 P C 0.907 178.418 177.300 0.353 0.000 1.172 61 P CA 2.008 65.424 63.100 0.528 0.000 0.760 61 P CB 0.316 32.255 31.700 0.398 0.000 0.773 62 G N 1.953 110.935 108.800 0.303 0.000 2.189 62 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.267 62 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.267 62 G C 0.517 175.477 174.900 0.101 0.000 0.975 62 G CA 0.235 45.416 45.100 0.135 0.000 0.644 62 G HN 0.878 nan 8.290 nan 0.000 0.537 63 A N -0.476 122.427 122.820 0.138 0.000 2.313 63 A HA 0.702 5.019 4.320 -0.006 0.000 0.261 63 A C 0.696 178.359 177.584 0.132 0.000 1.090 63 A CA 0.934 53.021 52.037 0.084 0.000 0.807 63 A CB 0.451 19.536 19.000 0.142 0.000 1.055 63 A HN 0.668 nan 8.150 nan 0.000 0.492 64 T N 1.000 115.593 114.554 0.064 0.000 2.749 64 T HA 0.463 4.810 4.350 -0.006 0.000 0.295 64 T C -0.039 174.757 174.700 0.159 0.000 0.936 64 T CA 0.057 62.227 62.100 0.116 0.000 1.060 64 T CB 0.227 69.078 68.868 -0.029 0.000 0.904 64 T HN 1.176 nan 8.240 nan 0.000 0.500 65 V N 1.697 121.670 119.914 0.097 0.000 2.628 65 V HA 1.089 5.206 4.120 -0.006 0.000 0.306 65 V C 0.103 176.176 176.094 -0.035 0.000 1.045 65 V CA -0.174 62.139 62.300 0.021 0.000 0.905 65 V CB 1.319 33.025 31.823 -0.195 0.000 0.997 65 V HN 1.043 nan 8.190 nan 0.000 0.436 66 G N 3.683 112.478 108.800 -0.008 0.000 2.335 66 G HA2 0.423 4.380 3.960 -0.006 0.000 0.291 66 G HA3 0.423 4.380 3.960 -0.006 0.000 0.291 66 G C -2.912 171.906 174.900 -0.136 0.000 1.261 66 G CA 0.133 45.140 45.100 -0.155 0.000 0.871 66 G HN 0.464 nan 8.290 nan 0.000 0.491 67 P HA 0.078 nan 4.420 nan 0.000 0.222 67 P C 0.840 177.816 177.300 -0.540 0.000 1.147 67 P CA 1.800 64.580 63.100 -0.534 0.000 0.790 67 P CB -0.004 31.368 31.700 -0.546 0.000 0.780 68 T N -3.073 111.343 114.554 -0.229 0.000 2.809 68 T HA 0.744 5.091 4.350 -0.006 0.000 0.284 68 T C -0.282 174.413 174.700 -0.008 0.000 0.992 68 T CA -1.072 60.971 62.100 -0.095 0.000 0.957 68 T CB 1.648 70.567 68.868 0.086 0.000 0.942 68 T HN 0.023 nan 8.240 nan 0.000 0.439 69 A N 2.819 125.617 122.820 -0.038 0.000 2.363 69 A HA 0.894 5.211 4.320 -0.006 0.000 0.270 69 A C 1.131 178.804 177.584 0.148 0.000 1.121 69 A CA 0.343 52.441 52.037 0.102 0.000 0.800 69 A CB -0.476 18.510 19.000 -0.023 0.000 1.052 69 A HN 2.320 nan 8.150 nan 0.000 0.493 70 G N 1.464 110.418 108.800 0.257 0.000 2.610 70 G HA2 -0.072 3.885 3.960 -0.006 0.000 0.304 70 G HA3 -0.072 3.885 3.960 -0.006 0.000 0.304 70 G C -0.500 174.281 174.900 -0.199 0.000 1.309 70 G CA -0.534 44.515 45.100 -0.085 0.000 0.906 70 G HN 0.973 nan 8.290 nan 0.000 0.521 71 R N -0.736 119.655 120.500 -0.182 0.000 2.297 71 R HA 0.597 4.934 4.340 -0.006 0.000 0.308 71 R C -0.202 176.053 176.300 -0.076 0.000 1.029 71 R CA -0.423 55.592 56.100 -0.143 0.000 0.929 71 R CB 1.069 31.280 30.300 -0.149 0.000 1.046 71 R HN 0.405 nan 8.270 nan 0.000 0.461 72 I N 2.895 123.434 120.570 -0.051 0.000 2.382 72 I HA 0.149 4.316 4.170 -0.006 0.000 0.285 72 I C 0.241 176.338 176.117 -0.033 0.000 1.007 72 I CA -0.627 60.654 61.300 -0.031 0.000 1.142 72 I CB 1.507 39.499 38.000 -0.013 0.000 1.289 72 I HN 0.380 nan 8.210 nan 0.000 0.453 73 K N 6.930 127.310 120.400 -0.034 0.000 2.466 73 K HA -0.095 4.222 4.320 -0.006 0.000 0.278 73 K C -0.035 176.551 176.600 -0.024 0.000 1.048 73 K CA 0.601 56.870 56.287 -0.031 0.000 1.088 73 K CB 0.228 32.710 32.500 -0.030 0.000 0.884 73 K HN 0.636 nan 8.250 nan 0.000 0.478 74 D N 3.073 123.460 120.400 -0.022 0.000 3.039 74 D HA -0.202 4.435 4.640 -0.006 0.000 0.222 74 D C 0.628 176.917 176.300 -0.018 0.000 1.179 74 D CA 1.432 55.422 54.000 -0.018 0.000 0.880 74 D CB -1.474 39.316 40.800 -0.016 0.000 1.115 74 D HN 1.041 nan 8.370 nan 0.000 0.416 75 G N -0.073 108.714 108.800 -0.022 0.000 2.296 75 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.282 75 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.282 75 G C 0.096 174.976 174.900 -0.033 0.000 1.014 75 G CA 0.680 45.763 45.100 -0.029 0.000 0.812 75 G HN 0.507 nan 8.290 nan 0.000 0.508 76 L N 0.692 121.903 121.223 -0.020 0.000 2.287 76 L HA 0.724 5.061 4.340 -0.006 0.000 0.287 76 L C 0.355 177.227 176.870 0.004 0.000 1.022 76 L CA -0.823 54.012 54.840 -0.007 0.000 0.814 76 L CB 1.764 43.819 42.059 -0.007 0.000 1.217 76 L HN 0.478 nan 8.230 nan 0.000 0.420 77 V N 1.394 121.326 119.914 0.029 0.000 2.914 77 V HA 0.616 4.733 4.120 -0.006 0.000 0.314 77 V C -0.724 175.437 176.094 0.111 0.000 1.084 77 V CA -0.998 61.330 62.300 0.047 0.000 0.963 77 V CB 1.925 33.758 31.823 0.017 0.000 1.025 77 V HN 0.679 nan 8.190 nan 0.000 0.432 78 K N 3.091 123.547 120.400 0.093 0.000 2.293 78 K HA 0.692 5.009 4.320 -0.006 0.000 0.267 78 K C -1.362 175.316 176.600 0.129 0.000 1.010 78 K CA -0.536 55.822 56.287 0.118 0.000 0.875 78 K CB 1.395 33.934 32.500 0.066 0.000 1.106 78 K HN 0.773 nan 8.250 nan 0.000 0.450 79 I N 2.922 123.625 120.570 0.222 0.000 2.390 79 I HA 0.082 4.249 4.170 -0.006 0.000 0.283 79 I C -0.135 176.085 176.117 0.171 0.000 1.016 79 I CA -0.448 60.939 61.300 0.146 0.000 1.151 79 I CB 1.745 39.731 38.000 -0.023 0.000 1.293 79 I HN 0.643 nan 8.210 nan 0.000 0.458 80 S N 4.581 120.340 115.700 0.098 0.000 3.706 80 S HA -0.192 4.275 4.470 -0.006 0.000 0.363 80 S C 1.170 175.818 174.600 0.080 0.000 0.999 80 S CA 0.788 59.037 58.200 0.080 0.000 1.143 80 S CB -1.236 62.006 63.200 0.071 0.000 0.902 80 S HN 1.352 nan 8.310 nan 0.000 0.476 81 G N -0.326 108.516 108.800 0.070 0.000 2.159 81 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.256 81 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.256 81 G C -0.181 174.744 174.900 0.042 0.000 0.977 81 G CA 0.765 45.894 45.100 0.047 0.000 0.652 81 G HN 0.666 nan 8.290 nan 0.000 0.531 82 K N 0.464 120.916 120.400 0.086 0.000 2.270 82 K HA 0.437 4.753 4.320 -0.006 0.000 0.255 82 K C -1.271 175.344 176.600 0.026 0.000 0.936 82 K CA -0.955 55.340 56.287 0.015 0.000 0.809 82 K CB 1.304 33.787 32.500 -0.028 0.000 1.131 82 K HN 0.030 nan 8.250 nan 0.000 0.427 83 D N 1.614 121.943 120.400 -0.118 0.000 2.264 83 D HA 0.229 4.866 4.640 -0.006 0.000 0.250 83 D C -0.934 175.208 176.300 -0.265 0.000 1.113 83 D CA 0.353 54.305 54.000 -0.080 0.000 0.871 83 D CB 0.509 41.259 40.800 -0.083 0.000 1.167 83 D HN 0.238 nan 8.370 nan 0.000 0.447 84 Y N 0.798 121.071 120.300 -0.044 0.000 2.442 84 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 84 Y C -0.098 175.753 175.900 -0.083 0.000 0.976 84 Y CA -0.950 57.113 58.100 -0.063 0.000 1.040 84 Y CB 1.381 39.791 38.460 -0.083 0.000 1.228 84 Y HN 0.148 nan 8.280 nan 0.000 0.451 85 I N 4.531 125.136 120.570 0.059 0.000 2.339 85 I HA 0.353 4.520 4.170 -0.006 0.000 0.290 85 I C -0.538 175.562 176.117 -0.028 0.000 0.994 85 I CA -0.207 61.094 61.300 0.002 0.000 1.191 85 I CB 0.656 38.648 38.000 -0.014 0.000 1.343 85 I HN 0.345 nan 8.210 nan 0.000 0.458 86 L N 4.557 125.727 121.223 -0.088 0.000 2.431 86 L HA 0.393 4.730 4.340 -0.006 0.000 0.260 86 L C 0.836 177.675 176.870 -0.051 0.000 1.098 86 L CA -0.884 53.863 54.840 -0.155 0.000 0.800 86 L CB 0.416 42.279 42.059 -0.327 0.000 1.210 86 L HN 0.618 nan 8.230 nan 0.000 0.465 87 N N 1.262 119.959 118.700 -0.005 0.000 2.412 87 N HA -0.050 4.687 4.740 -0.006 0.000 0.258 87 N C -1.030 174.505 175.510 0.042 0.000 1.236 87 N CA 0.225 53.302 53.050 0.045 0.000 0.882 87 N CB 0.565 39.110 38.487 0.098 0.000 1.066 87 N HN 0.526 nan 8.380 nan 0.000 0.465 88 Q N 2.270 122.089 119.800 0.032 0.000 2.347 88 Q HA 0.182 4.519 4.340 -0.006 0.000 0.262 88 Q C 0.191 176.214 176.000 0.038 0.000 0.980 88 Q CA -0.693 55.126 55.803 0.026 0.000 0.867 88 Q CB 0.965 29.710 28.738 0.011 0.000 1.242 88 Q HN 0.659 nan 8.270 nan 0.000 0.453 89 N N 1.465 120.194 118.700 0.047 0.000 2.171 89 N HA -0.025 4.712 4.740 -0.006 0.000 0.212 89 N C -0.324 175.214 175.510 0.047 0.000 1.184 89 N CA -0.009 53.076 53.050 0.059 0.000 0.888 89 N CB 0.871 39.416 38.487 0.096 0.000 1.038 89 N HN 0.502 nan 8.380 nan 0.000 0.517 90 E N 0.833 121.047 120.200 0.023 0.000 2.873 90 E HA 0.405 4.752 4.350 -0.006 0.000 0.232 90 E C 0.195 176.795 176.600 0.001 0.000 1.123 90 E CA -0.170 56.236 56.400 0.010 0.000 0.809 90 E CB 0.147 29.838 29.700 -0.016 0.000 1.366 90 E HN 0.304 nan 8.360 nan 0.000 0.400 91 G N 4.763 113.569 108.800 0.009 0.000 2.574 91 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.286 91 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.286 91 G C -1.643 173.258 174.900 0.002 0.000 1.212 91 G CA 0.094 45.196 45.100 0.004 0.000 0.979 91 G HN 0.528 nan 8.290 nan 0.000 0.557 92 P HA 0.201 nan 4.420 nan 0.000 0.249 92 P C 0.471 177.765 177.300 -0.010 0.000 1.229 92 P CA 0.620 63.716 63.100 -0.006 0.000 0.788 92 P CB 0.354 32.048 31.700 -0.009 0.000 1.072 93 Q N -0.064 119.728 119.800 -0.014 0.000 2.227 93 Q HA 0.366 4.703 4.340 -0.006 0.000 0.245 93 Q C -0.110 175.883 176.000 -0.013 0.000 0.926 93 Q CA 0.344 56.134 55.803 -0.023 0.000 0.895 93 Q CB 0.574 29.287 28.738 -0.043 0.000 1.230 93 Q HN -0.172 nan 8.270 nan 0.000 0.450 94 T N 2.636 117.182 114.554 -0.013 0.000 2.781 94 T HA 0.430 4.777 4.350 -0.006 0.000 0.305 94 T C -0.985 173.708 174.700 -0.011 0.000 1.001 94 T CA -0.458 61.649 62.100 0.013 0.000 0.950 94 T CB -0.052 68.828 68.868 0.021 0.000 0.955 94 T HN 0.312 nan 8.240 nan 0.000 0.471 95 L N 5.269 126.477 121.223 -0.025 0.000 2.282 95 L HA 0.457 4.793 4.340 -0.006 0.000 0.288 95 L C 0.109 176.956 176.870 -0.038 0.000 1.033 95 L CA -0.038 54.710 54.840 -0.152 0.000 0.807 95 L CB 0.116 42.054 42.059 -0.201 0.000 1.209 95 L HN 0.660 nan 8.230 nan 0.000 0.423 96 H N 4.472 123.534 119.070 -0.014 0.000 2.527 96 H HA -0.168 4.384 4.556 -0.006 0.000 0.321 96 H C 1.303 176.680 175.328 0.081 0.000 1.092 96 H CA 0.903 56.945 56.048 -0.009 0.000 1.118 96 H CB -1.329 28.380 29.762 -0.089 0.000 1.536 96 H HN 1.108 nan 8.280 nan 0.000 0.407 97 G N -1.770 107.165 108.800 0.224 0.000 2.184 97 G HA2 0.055 4.012 3.960 -0.006 0.000 0.264 97 G HA3 0.055 4.012 3.960 -0.006 0.000 0.264 97 G C 1.005 176.086 174.900 0.302 0.000 0.975 97 G CA 1.082 46.326 45.100 0.239 0.000 0.642 97 G HN 1.852 nan 8.290 nan 0.000 0.536 98 G N -0.812 108.140 108.800 0.253 0.000 2.592 98 G HA2 0.390 4.347 3.960 -0.006 0.000 0.684 98 G HA3 0.390 4.347 3.960 -0.006 0.000 0.684 98 G C -0.144 174.888 174.900 0.220 0.000 1.291 98 G CA 0.510 45.741 45.100 0.218 0.000 0.891 98 G HN 1.902 nan 8.290 nan 0.000 0.544 99 E N 0.365 120.666 120.200 0.168 0.000 2.390 99 E HA 0.452 4.798 4.350 -0.006 0.000 0.261 99 E C 0.019 176.700 176.600 0.136 0.000 1.076 99 E CA 0.304 56.796 56.400 0.153 0.000 0.905 99 E CB 0.515 30.275 29.700 0.100 0.000 0.984 99 E HN 0.609 nan 8.360 nan 0.000 0.427 100 E N -0.061 120.198 120.200 0.099 0.000 2.238 100 E HA -0.212 4.135 4.350 -0.006 0.000 0.219 100 E C -0.453 176.160 176.600 0.023 0.000 1.275 100 E CA 0.900 57.306 56.400 0.011 0.000 0.714 100 E CB -1.629 28.078 29.700 0.012 0.000 1.154 100 E HN 0.543 nan 8.360 nan 0.000 0.363 101 S N -0.519 115.245 115.700 0.107 0.000 2.632 101 S HA 0.384 4.850 4.470 -0.006 0.000 0.267 101 S C 1.964 176.627 174.600 0.105 0.000 1.193 101 S CA 0.014 58.317 58.200 0.173 0.000 1.003 101 S CB 0.573 63.971 63.200 0.330 0.000 1.073 101 S HN 0.429 nan 8.310 nan 0.000 0.553 102 I N 0.855 121.552 120.570 0.212 0.000 2.530 102 I HA -0.162 4.004 4.170 -0.006 0.000 0.257 102 I C 1.963 178.311 176.117 0.385 0.000 1.179 102 I CA 1.891 63.344 61.300 0.256 0.000 1.440 102 I CB -0.783 37.404 38.000 0.312 0.000 1.087 102 I HN 0.741 nan 8.210 nan 0.000 0.440 103 H N 1.271 120.466 119.070 0.209 0.000 2.547 103 H HA 0.021 4.573 4.556 -0.006 0.000 0.272 103 H C 1.725 177.105 175.328 0.086 0.000 0.989 103 H CA 1.334 57.466 56.048 0.140 0.000 1.214 103 H CB -0.905 28.908 29.762 0.084 0.000 1.389 103 H HN 0.570 nan 8.280 nan 0.000 0.577 104 T N -2.043 112.247 114.554 -0.441 0.000 3.069 104 T HA 0.179 4.526 4.350 -0.006 0.000 0.252 104 T C 0.570 175.231 174.700 -0.066 0.000 1.053 104 T CA -0.620 61.295 62.100 -0.307 0.000 0.964 104 T CB 0.529 69.157 68.868 -0.400 0.000 1.005 104 T HN 0.011 nan 8.240 nan 0.000 0.532 105 K N 1.367 121.798 120.400 0.051 0.000 2.095 105 K HA 0.499 4.815 4.320 -0.006 0.000 0.252 105 K C -0.400 176.351 176.600 0.252 0.000 0.977 105 K CA -0.806 55.536 56.287 0.092 0.000 0.900 105 K CB 1.670 34.168 32.500 -0.003 0.000 1.060 105 K HN 0.230 nan 8.250 nan 0.000 0.449 106 L N 2.363 123.699 121.223 0.187 0.000 2.283 106 L HA 0.183 4.520 4.340 -0.006 0.000 0.287 106 L C -0.496 176.575 176.870 0.335 0.000 1.073 106 L CA -0.601 54.398 54.840 0.266 0.000 0.822 106 L CB 0.089 42.256 42.059 0.180 0.000 1.186 106 L HN 0.329 nan 8.230 nan 0.000 0.436 107 W N 2.196 123.589 121.300 0.155 0.000 2.375 107 W HA 0.394 5.051 4.660 -0.005 0.000 0.336 107 W C 0.794 177.496 176.519 0.305 0.000 1.160 107 W CA -0.874 56.602 57.345 0.217 0.000 1.266 107 W CB 0.877 30.506 29.460 0.282 0.000 1.195 107 W HN 0.416 nan 8.180 nan 0.000 0.599 108 T N -0.030 114.776 114.554 0.420 0.000 2.849 108 T HA 0.634 4.981 4.350 -0.006 0.000 0.284 108 T C -0.901 174.028 174.700 0.382 0.000 1.004 108 T CA -0.208 62.059 62.100 0.278 0.000 1.021 108 T CB 0.994 69.926 68.868 0.107 0.000 1.013 108 T HN 0.457 nan 8.240 nan 0.000 0.527 109 Y N -2.376 117.974 120.300 0.082 0.000 2.656 109 Y HA 0.781 5.328 4.550 -0.006 0.000 0.334 109 Y C -1.290 174.540 175.900 -0.115 0.000 1.179 109 Y CA -1.298 56.742 58.100 -0.100 0.000 1.050 109 Y CB 1.257 39.477 38.460 -0.399 0.000 1.308 109 Y HN 0.769 nan 8.280 nan 0.000 0.456 110 E N 1.192 121.391 120.200 -0.001 0.000 2.356 110 E HA 0.626 4.972 4.350 -0.006 0.000 0.275 110 E C -1.779 174.831 176.600 0.016 0.000 0.904 110 E CA -1.259 55.120 56.400 -0.035 0.000 0.757 110 E CB 3.393 33.062 29.700 -0.052 0.000 1.232 110 E HN 0.526 nan 8.360 nan 0.000 0.442 111 V N 1.853 121.787 119.914 0.032 0.000 2.417 111 V HA 0.377 4.494 4.120 -0.006 0.000 0.291 111 V C -0.317 175.778 176.094 0.001 0.000 1.024 111 V CA -0.475 61.834 62.300 0.016 0.000 0.861 111 V CB 1.774 33.630 31.823 0.055 0.000 0.985 111 V HN 0.674 nan 8.190 nan 0.000 0.436 112 T N 3.302 117.851 114.554 -0.009 0.000 2.791 112 T HA 0.264 4.611 4.350 -0.006 0.000 0.288 112 T C -0.621 174.082 174.700 0.005 0.000 0.999 112 T CA -0.321 61.776 62.100 -0.004 0.000 0.952 112 T CB 0.950 69.812 68.868 -0.010 0.000 0.938 112 T HN 0.726 nan 8.240 nan 0.000 0.444 113 D N 3.393 123.798 120.400 0.009 0.000 2.347 113 D HA 0.235 4.872 4.640 -0.006 0.000 0.235 113 D C 0.340 176.645 176.300 0.008 0.000 1.149 113 D CA -0.562 53.447 54.000 0.015 0.000 0.850 113 D CB 0.754 41.565 40.800 0.019 0.000 1.061 113 D HN 0.413 nan 8.370 nan 0.000 0.487 114 L N 3.219 124.447 121.223 0.007 0.000 2.818 114 L HA 0.376 4.713 4.340 -0.006 0.000 0.243 114 L C 1.733 178.603 176.870 -0.000 0.000 1.185 114 L CA -0.043 54.797 54.840 0.000 0.000 0.988 114 L CB 0.090 42.146 42.059 -0.005 0.000 1.292 114 L HN 0.705 nan 8.230 nan 0.000 0.519 115 G N 1.069 109.872 108.800 0.005 0.000 4.951 115 G HA2 -0.412 3.545 3.960 -0.006 0.000 0.295 115 G HA3 -0.412 3.545 3.960 -0.006 0.000 0.295 115 G C 0.977 175.876 174.900 -0.001 0.000 1.540 115 G CA 0.402 45.504 45.100 0.003 0.000 1.044 115 G HN 0.330 nan 8.290 nan 0.000 0.731 116 A N 1.130 123.943 122.820 -0.011 0.000 2.208 116 A HA 0.546 4.863 4.320 -0.006 0.000 0.209 116 A C 0.874 178.437 177.584 -0.035 0.000 1.161 116 A CA 2.131 54.152 52.037 -0.025 0.000 0.782 116 A CB -0.123 18.859 19.000 -0.031 0.000 0.816 116 A HN 0.935 nan 8.150 nan 0.000 0.477 117 E N -0.804 119.387 120.200 -0.015 0.000 2.331 117 E HA 0.549 4.896 4.350 -0.006 0.000 0.275 117 E C -1.944 174.671 176.600 0.025 0.000 0.895 117 E CA -0.536 55.862 56.400 -0.003 0.000 0.753 117 E CB 2.247 31.942 29.700 -0.009 0.000 1.216 117 E HN -0.059 nan 8.360 nan 0.000 0.434 118 V N 3.846 123.796 119.914 0.060 0.000 2.588 118 V HA 0.348 4.464 4.120 -0.006 0.000 0.304 118 V C -0.735 175.394 176.094 0.059 0.000 1.042 118 V CA -0.694 61.644 62.300 0.062 0.000 0.877 118 V CB 1.761 33.638 31.823 0.089 0.000 0.996 118 V HN 0.708 nan 8.190 nan 0.000 0.425 119 Q N 2.962 122.771 119.800 0.015 0.000 2.312 119 Q HA 0.718 5.055 4.340 -0.006 0.000 0.263 119 Q C -1.313 174.640 176.000 -0.078 0.000 0.995 119 Q CA -0.766 55.026 55.803 -0.018 0.000 0.853 119 Q CB 2.930 31.656 28.738 -0.021 0.000 1.300 119 Q HN 0.566 nan 8.270 nan 0.000 0.448 120 V N 2.490 122.308 119.914 -0.161 0.000 2.326 120 V HA 0.302 4.418 4.120 -0.006 0.000 0.281 120 V C -0.438 175.409 176.094 -0.412 0.000 1.015 120 V CA -0.732 61.365 62.300 -0.338 0.000 0.823 120 V CB 1.161 32.691 31.823 -0.489 0.000 1.009 120 V HN 0.603 nan 8.190 nan 0.000 0.436 121 K N 4.952 125.159 120.400 -0.323 0.000 2.264 121 K HA 0.547 4.864 4.320 -0.006 0.000 0.277 121 K C -1.248 175.233 176.600 -0.199 0.000 1.067 121 K CA -0.412 55.766 56.287 -0.182 0.000 0.900 121 K CB 0.549 33.022 32.500 -0.045 0.000 1.124 121 K HN 0.457 nan 8.250 nan 0.000 0.469 122 F N 1.591 121.610 119.950 0.115 0.000 2.404 122 F HA 0.317 4.840 4.527 -0.006 0.000 0.339 122 F C 0.420 176.514 175.800 0.489 0.000 1.105 122 F CA -0.350 57.817 58.000 0.279 0.000 1.087 122 F CB 1.956 40.989 39.000 0.055 0.000 1.143 122 F HN 0.334 nan 8.300 nan 0.000 0.491 123 S N 3.257 119.394 115.700 0.729 0.000 2.548 123 S HA 0.838 5.304 4.470 -0.006 0.000 0.286 123 S C -1.584 173.115 174.600 0.165 0.000 1.098 123 S CA -0.623 57.850 58.200 0.455 0.000 0.930 123 S CB 2.191 65.519 63.200 0.214 0.000 1.070 123 S HN 0.498 nan 8.310 nan 0.000 0.480 124 L N 1.965 123.076 121.223 -0.187 0.000 2.556 124 L HA 0.683 5.020 4.340 -0.006 0.000 0.257 124 L C -1.853 174.823 176.870 -0.323 0.000 0.955 124 L CA -0.423 54.107 54.840 -0.517 0.000 0.850 124 L CB 1.857 43.040 42.059 -1.460 0.000 1.398 124 L HN 0.486 nan 8.230 nan 0.000 0.412 125 V N 2.399 122.162 119.914 -0.252 0.000 2.417 125 V HA 0.570 4.686 4.120 -0.006 0.000 0.291 125 V C -0.127 175.872 176.094 -0.159 0.000 1.024 125 V CA -0.449 61.754 62.300 -0.161 0.000 0.861 125 V CB 1.715 33.476 31.823 -0.103 0.000 0.985 125 V HN 0.780 nan 8.190 nan 0.000 0.436 126 S N 4.922 120.546 115.700 -0.126 0.000 2.411 126 S HA 0.372 4.839 4.470 -0.006 0.000 0.294 126 S C 0.130 174.698 174.600 -0.053 0.000 1.115 126 S CA -0.717 57.428 58.200 -0.091 0.000 1.071 126 S CB -0.155 63.000 63.200 -0.075 0.000 0.967 126 S HN 0.812 nan 8.310 nan 0.000 0.488 127 N N 3.471 122.148 118.700 -0.037 0.000 2.416 127 N HA 0.091 4.828 4.740 -0.006 0.000 0.246 127 N C -0.379 175.136 175.510 0.008 0.000 1.260 127 N CA -0.119 52.921 53.050 -0.016 0.000 0.897 127 N CB 0.292 38.773 38.487 -0.010 0.000 1.110 127 N HN 0.680 nan 8.380 nan 0.000 0.439 128 D N -0.191 120.214 120.400 0.009 0.000 2.488 128 D HA 0.210 4.847 4.640 -0.006 0.000 0.238 128 D C 1.244 177.571 176.300 0.044 0.000 1.138 128 D CA 1.549 55.564 54.000 0.025 0.000 0.873 128 D CB 0.129 40.940 40.800 0.018 0.000 1.183 128 D HN 0.676 nan 8.370 nan 0.000 0.458 129 G N 2.480 111.321 108.800 0.067 0.000 2.234 129 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.260 129 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.260 129 G C 0.616 175.576 174.900 0.101 0.000 0.987 129 G CA 0.448 45.597 45.100 0.081 0.000 0.625 129 G HN 0.734 nan 8.290 nan 0.000 0.532 130 T N 1.875 116.492 114.554 0.105 0.000 2.822 130 T HA 0.317 4.664 4.350 -0.006 0.000 0.288 130 T C 1.056 175.884 174.700 0.214 0.000 0.991 130 T CA 0.974 63.144 62.100 0.115 0.000 1.176 130 T CB 0.206 69.117 68.868 0.073 0.000 0.951 130 T HN 0.598 nan 8.240 nan 0.000 0.526 131 N N 1.974 120.779 118.700 0.174 0.000 2.708 131 N HA -0.245 4.492 4.740 -0.006 0.000 0.251 131 N C 1.158 176.756 175.510 0.148 0.000 1.123 131 N CA 1.862 55.037 53.050 0.208 0.000 0.739 131 N CB -1.363 37.312 38.487 0.314 0.000 1.113 131 N HN 1.161 nan 8.380 nan 0.000 0.561 132 G N -2.658 106.199 108.800 0.096 0.000 2.217 132 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.246 132 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.246 132 G C -0.086 174.775 174.900 -0.065 0.000 0.990 132 G CA 0.208 45.306 45.100 -0.002 0.000 0.627 132 G HN 0.414 nan 8.290 nan 0.000 0.522 133 Y N 2.134 122.440 120.300 0.010 0.000 2.436 133 Y HA 0.455 5.003 4.550 -0.004 0.000 0.336 133 Y C -1.728 174.132 175.900 -0.067 0.000 1.049 133 Y CA -1.888 56.186 58.100 -0.043 0.000 1.294 133 Y CB 0.754 39.210 38.460 -0.006 0.000 1.179 133 Y HN 0.010 nan 8.280 nan 0.000 0.520 134 P HA 0.208 nan 4.420 nan 0.000 0.268 134 P C 0.216 177.520 177.300 0.006 0.000 1.205 134 P CA 0.230 63.301 63.100 -0.047 0.000 0.771 134 P CB 1.174 32.769 31.700 -0.176 0.000 0.858 135 G N 1.590 110.393 108.800 0.005 0.000 2.793 135 G HA2 0.451 4.408 3.960 -0.006 0.000 0.248 135 G HA3 0.451 4.408 3.960 -0.006 0.000 0.248 135 G C -1.197 173.696 174.900 -0.012 0.000 1.198 135 G CA -0.833 44.262 45.100 -0.009 0.000 0.865 135 G HN 0.519 nan 8.290 nan 0.000 0.534 136 K N -0.622 119.767 120.400 -0.020 0.000 2.180 136 K HA 0.633 4.950 4.320 -0.006 0.000 0.251 136 K C -0.622 175.943 176.600 -0.059 0.000 1.014 136 K CA -0.207 56.060 56.287 -0.032 0.000 0.913 136 K CB 1.286 33.766 32.500 -0.034 0.000 1.008 136 K HN 0.314 nan 8.250 nan 0.000 0.490 137 I N 1.415 121.938 120.570 -0.078 0.000 2.418 137 I HA 0.161 4.328 4.170 -0.006 0.000 0.287 137 I C -0.587 175.453 176.117 -0.128 0.000 1.008 137 I CA -0.786 60.434 61.300 -0.133 0.000 1.104 137 I CB 1.844 39.741 38.000 -0.172 0.000 1.264 137 I HN 0.628 nan 8.210 nan 0.000 0.438 138 E N 7.811 127.937 120.200 -0.123 0.000 2.089 138 E HA 0.488 4.835 4.350 -0.006 0.000 0.284 138 E C -0.880 175.673 176.600 -0.079 0.000 1.023 138 E CA -0.346 56.002 56.400 -0.086 0.000 0.819 138 E CB 1.317 30.985 29.700 -0.053 0.000 1.076 138 E HN 0.496 nan 8.360 nan 0.000 0.396 139 M N 1.556 121.133 119.600 -0.039 0.000 2.598 139 M HA 0.422 4.899 4.480 -0.006 0.000 0.317 139 M C -0.207 176.227 176.300 0.224 0.000 1.179 139 M CA -0.842 54.507 55.300 0.082 0.000 0.936 139 M CB 2.165 34.884 32.600 0.198 0.000 1.713 139 M HN 0.393 nan 8.290 nan 0.000 0.460 140 S N 0.664 116.550 115.700 0.311 0.000 2.536 140 S HA 0.817 5.283 4.470 -0.006 0.000 0.271 140 S C -1.359 173.415 174.600 0.291 0.000 1.134 140 S CA -0.793 57.621 58.200 0.356 0.000 0.897 140 S CB 1.806 65.134 63.200 0.214 0.000 1.094 140 S HN 0.488 nan 8.310 nan 0.000 0.473 141 V N 2.485 122.535 119.914 0.228 0.000 2.483 141 V HA 0.569 4.686 4.120 -0.006 0.000 0.297 141 V C -0.382 175.651 176.094 -0.102 0.000 1.027 141 V CA -0.463 61.778 62.300 -0.099 0.000 0.855 141 V CB 1.683 33.312 31.823 -0.323 0.000 0.995 141 V HN 1.024 nan 8.190 nan 0.000 0.424 142 T N 4.519 118.943 114.554 -0.216 0.000 2.758 142 T HA 0.471 4.817 4.350 -0.006 0.000 0.285 142 T C -0.491 174.040 174.700 -0.282 0.000 0.981 142 T CA -0.355 61.655 62.100 -0.149 0.000 0.965 142 T CB 0.280 69.134 68.868 -0.025 0.000 0.927 142 T HN 0.571 nan 8.240 nan 0.000 0.448 143 H N 2.164 121.158 119.070 -0.127 0.000 2.488 143 H HA 0.575 5.128 4.556 -0.005 0.000 0.322 143 H C 0.151 175.396 175.328 -0.139 0.000 1.078 143 H CA -0.361 55.581 56.048 -0.177 0.000 1.260 143 H CB 1.576 30.872 29.762 -0.776 0.000 1.425 143 H HN 0.714 nan 8.280 nan 0.000 0.471 144 S N 3.130 118.962 115.700 0.219 0.000 2.570 144 S HA 0.653 5.120 4.470 -0.006 0.000 0.286 144 S C -1.186 173.668 174.600 0.423 0.000 1.099 144 S CA -0.821 57.503 58.200 0.208 0.000 0.913 144 S CB 2.399 65.666 63.200 0.112 0.000 1.085 144 S HN 0.342 nan 8.310 nan 0.000 0.480 145 F N 1.978 122.020 119.950 0.153 0.000 2.578 145 F HA 0.662 5.185 4.527 -0.006 0.000 0.311 145 F C -1.357 174.507 175.800 0.107 0.000 1.094 145 F CA -0.854 57.241 58.000 0.157 0.000 0.923 145 F CB 1.981 41.052 39.000 0.118 0.000 1.230 145 F HN 0.962 nan 8.300 nan 0.000 0.450 146 D N 1.800 121.939 120.400 -0.434 0.000 2.585 146 D HA 0.264 4.901 4.640 -0.006 0.000 0.254 146 D C -0.083 175.928 176.300 -0.482 0.000 1.067 146 D CA -0.500 53.302 54.000 -0.330 0.000 1.090 146 D CB 0.708 41.419 40.800 -0.148 0.000 1.408 146 D HN 0.319 nan 8.370 nan 0.000 0.554 147 D N -0.776 119.480 120.400 -0.240 0.000 2.350 147 D HA -0.061 4.576 4.640 -0.006 0.000 0.216 147 D C 0.218 176.425 176.300 -0.156 0.000 0.968 147 D CA 0.741 54.634 54.000 -0.178 0.000 0.894 147 D CB 0.046 40.794 40.800 -0.087 0.000 0.909 147 D HN 0.404 nan 8.370 nan 0.000 0.520 148 D N 0.426 120.727 120.400 -0.165 0.000 2.328 148 D HA -0.008 4.629 4.640 -0.006 0.000 0.221 148 D C 0.129 176.368 176.300 -0.101 0.000 1.072 148 D CA -0.044 53.898 54.000 -0.097 0.000 0.850 148 D CB 0.304 41.071 40.800 -0.055 0.000 0.922 148 D HN 0.026 nan 8.370 nan 0.000 0.516 149 N N 1.078 119.648 118.700 -0.217 0.000 2.776 149 N HA -0.158 4.579 4.740 -0.006 0.000 0.250 149 N C -0.587 175.064 175.510 0.236 0.000 1.112 149 N CA 0.756 53.789 53.050 -0.027 0.000 0.733 149 N CB -1.232 37.321 38.487 0.111 0.000 1.097 149 N HN 0.380 nan 8.380 nan 0.000 0.558 150 K N -0.023 120.425 120.400 0.080 0.000 2.185 150 K HA 0.327 4.644 4.320 -0.006 0.000 0.269 150 K C -0.151 176.733 176.600 0.474 0.000 0.987 150 K CA -0.640 55.807 56.287 0.266 0.000 0.865 150 K CB 1.121 33.679 32.500 0.096 0.000 1.090 150 K HN 0.168 nan 8.250 nan 0.000 0.450 151 W N 5.695 127.218 121.300 0.371 0.000 2.294 151 W HA 0.340 4.996 4.660 -0.005 0.000 0.314 151 W C -0.965 175.710 176.519 0.261 0.000 1.044 151 W CA -1.203 56.321 57.345 0.298 0.000 1.284 151 W CB 0.571 29.973 29.460 -0.098 0.000 1.231 151 W HN 0.429 nan 8.180 nan 0.000 0.419 152 K N 6.666 127.194 120.400 0.213 0.000 2.259 152 K HA 0.693 5.009 4.320 -0.006 0.000 0.249 152 K C -1.294 175.255 176.600 -0.084 0.000 0.942 152 K CA -0.670 55.584 56.287 -0.054 0.000 0.816 152 K CB 1.267 33.771 32.500 0.007 0.000 1.155 152 K HN 0.564 nan 8.250 nan 0.000 0.428 153 I N 2.935 123.380 120.570 -0.208 0.000 2.436 153 I HA 0.256 4.423 4.170 -0.006 0.000 0.289 153 I C -1.019 174.957 176.117 -0.234 0.000 1.010 153 I CA -0.965 60.148 61.300 -0.313 0.000 1.098 153 I CB 1.629 39.398 38.000 -0.384 0.000 1.266 153 I HN 0.653 nan 8.210 nan 0.000 0.434 154 H N 5.808 124.640 119.070 -0.396 0.000 2.589 154 H HA 0.534 5.087 4.556 -0.005 0.000 0.335 154 H C -1.752 173.433 175.328 -0.238 0.000 1.019 154 H CA -0.505 55.420 56.048 -0.205 0.000 1.213 154 H CB 0.998 30.702 29.762 -0.097 0.000 1.472 154 H HN 0.357 nan 8.280 nan 0.000 0.508 155 Y N 2.495 122.554 120.300 -0.402 0.000 2.420 155 Y HA 0.455 5.002 4.550 -0.005 0.000 0.334 155 Y C 0.088 175.852 175.900 -0.227 0.000 1.094 155 Y CA -0.596 57.425 58.100 -0.131 0.000 1.126 155 Y CB 1.631 40.209 38.460 0.196 0.000 1.217 155 Y HN 0.585 nan 8.280 nan 0.000 0.462 156 E N 1.214 121.522 120.200 0.181 0.000 2.366 156 E HA 0.848 5.195 4.350 -0.006 0.000 0.278 156 E C -1.575 175.125 176.600 0.166 0.000 0.923 156 E CA -1.220 55.271 56.400 0.153 0.000 0.761 156 E CB 2.577 32.320 29.700 0.071 0.000 1.231 156 E HN 0.649 nan 8.360 nan 0.000 0.443 157 A N 2.175 125.041 122.820 0.076 0.000 2.594 157 A HA 0.738 5.055 4.320 -0.006 0.000 0.296 157 A C -1.677 175.811 177.584 -0.160 0.000 1.061 157 A CA -0.532 51.398 52.037 -0.178 0.000 0.689 157 A CB 1.071 19.609 19.000 -0.770 0.000 1.280 157 A HN 0.507 nan 8.150 nan 0.000 0.406 158 I N 0.860 121.319 120.570 -0.185 0.000 2.607 158 I HA 0.519 4.686 4.170 -0.006 0.000 0.290 158 I C -0.112 175.918 176.117 -0.146 0.000 1.129 158 I CA -0.505 60.720 61.300 -0.125 0.000 1.042 158 I CB 2.395 40.360 38.000 -0.059 0.000 1.242 158 I HN 0.582 nan 8.210 nan 0.000 0.421 159 S N 2.483 118.111 115.700 -0.121 0.000 2.532 159 S HA 0.347 4.814 4.470 -0.006 0.000 0.301 159 S C 0.148 174.715 174.600 -0.055 0.000 1.083 159 S CA -0.489 57.652 58.200 -0.098 0.000 1.025 159 S CB 1.547 64.687 63.200 -0.100 0.000 1.056 159 S HN 0.603 nan 8.310 nan 0.000 0.494 160 D N 2.093 122.467 120.400 -0.043 0.000 2.277 160 D HA 0.200 4.836 4.640 -0.006 0.000 0.208 160 D C -0.007 176.283 176.300 -0.017 0.000 0.962 160 D CA 1.164 55.149 54.000 -0.025 0.000 0.865 160 D CB 0.281 41.069 40.800 -0.020 0.000 0.939 160 D HN 0.428 nan 8.370 nan 0.000 0.510 161 K N 0.284 120.671 120.400 -0.022 0.000 2.443 161 K HA 0.239 4.556 4.320 -0.006 0.000 0.251 161 K C -1.182 175.403 176.600 -0.025 0.000 0.972 161 K CA -0.881 55.397 56.287 -0.015 0.000 0.833 161 K CB 1.944 34.436 32.500 -0.013 0.000 1.317 161 K HN -0.246 nan 8.250 nan 0.000 0.441 162 D N 1.383 121.773 120.400 -0.016 0.000 2.450 162 D HA 0.075 4.712 4.640 -0.006 0.000 0.247 162 D C 0.031 176.297 176.300 -0.056 0.000 1.162 162 D CA 0.844 54.834 54.000 -0.018 0.000 0.879 162 D CB 1.221 42.023 40.800 0.003 0.000 1.163 162 D HN 0.381 nan 8.370 nan 0.000 0.472 163 T N -0.007 114.525 114.554 -0.036 0.000 2.598 163 T HA 0.604 4.951 4.350 -0.006 0.000 0.289 163 T C -1.423 173.293 174.700 0.027 0.000 1.056 163 T CA -0.526 61.549 62.100 -0.042 0.000 1.088 163 T CB 0.798 69.666 68.868 -0.000 0.000 1.519 163 T HN 0.138 nan 8.240 nan 0.000 0.488 164 V N 0.251 120.229 119.914 0.106 0.000 2.735 164 V HA 0.962 5.079 4.120 -0.006 0.000 0.310 164 V C -1.435 174.801 176.094 0.236 0.000 1.061 164 V CA -0.834 61.552 62.300 0.144 0.000 0.913 164 V CB 1.523 33.416 31.823 0.117 0.000 1.005 164 V HN 0.774 nan 8.190 nan 0.000 0.428 165 F N 3.323 123.234 119.950 -0.066 0.000 2.605 165 F HA 0.726 5.249 4.527 -0.006 0.000 0.320 165 F C -0.641 175.005 175.800 -0.257 0.000 1.159 165 F CA -0.364 57.505 58.000 -0.219 0.000 0.999 165 F CB 2.123 40.901 39.000 -0.371 0.000 1.258 165 F HN 0.806 nan 8.300 nan 0.000 0.464 166 N N 6.314 124.649 118.700 -0.608 0.000 3.029 166 N HA 0.298 5.035 4.740 -0.006 0.000 0.198 166 N C -3.308 171.909 175.510 -0.489 0.000 1.444 166 N CA -1.094 51.726 53.050 -0.384 0.000 0.784 166 N CB 1.567 39.976 38.487 -0.130 0.000 1.539 166 N HN 0.135 nan 8.380 nan 0.000 0.582 167 P HA 0.427 nan 4.420 nan 0.000 0.279 167 P C -0.462 176.560 177.300 -0.463 0.000 1.276 167 P CA -0.166 62.578 63.100 -0.594 0.000 0.801 167 P CB 1.819 33.090 31.700 -0.716 0.000 1.127 168 T N -1.956 112.435 114.554 -0.271 0.000 2.739 168 T HA 0.635 4.982 4.350 -0.006 0.000 0.303 168 T C -1.123 173.640 174.700 0.105 0.000 1.389 168 T CA -0.660 61.365 62.100 -0.125 0.000 1.001 168 T CB 0.780 69.606 68.868 -0.071 0.000 1.436 168 T HN 0.466 nan 8.240 nan 0.000 0.500 169 G N 0.666 109.598 108.800 0.221 0.000 2.368 169 G HA2 0.447 4.404 3.960 -0.006 0.000 0.320 169 G HA3 0.447 4.404 3.960 -0.006 0.000 0.320 169 G C -0.199 174.808 174.900 0.179 0.000 1.158 169 G CA -0.179 45.093 45.100 0.287 0.000 0.912 169 G HN 0.752 nan 8.290 nan 0.000 0.456 170 H N 3.026 122.143 119.070 0.079 0.000 2.605 170 H HA 0.197 4.749 4.556 -0.006 0.000 0.308 170 H C 0.774 176.075 175.328 -0.044 0.000 1.080 170 H CA -0.217 55.822 56.048 -0.016 0.000 1.119 170 H CB 0.356 30.103 29.762 -0.026 0.000 1.479 170 H HN 0.293 nan 8.280 nan 0.000 0.537 171 V N 1.216 121.170 119.914 0.066 0.000 2.963 171 V HA 0.015 4.132 4.120 -0.006 0.000 0.306 171 V C -0.755 175.217 176.094 -0.203 0.000 1.077 171 V CA 0.109 62.390 62.300 -0.031 0.000 1.124 171 V CB 0.576 32.328 31.823 -0.118 0.000 0.987 171 V HN 0.253 nan 8.190 nan 0.000 0.487 172 Y N 5.125 125.330 120.300 -0.158 0.000 2.364 172 Y HA 0.577 5.123 4.550 -0.005 0.000 0.340 172 Y C -0.194 175.527 175.900 -0.299 0.000 0.975 172 Y CA -0.351 57.672 58.100 -0.128 0.000 1.089 172 Y CB 1.674 40.093 38.460 -0.069 0.000 1.192 172 Y HN 0.569 nan 8.280 nan 0.000 0.454 173 F N 2.159 122.222 119.950 0.189 0.000 2.432 173 F HA 0.443 4.967 4.527 -0.006 0.000 0.329 173 F C 0.215 176.079 175.800 0.106 0.000 1.076 173 F CA -0.696 57.407 58.000 0.172 0.000 1.018 173 F CB 1.320 40.467 39.000 0.245 0.000 1.201 173 F HN 0.416 nan 8.300 nan 0.000 0.489 174 N N 2.636 121.530 118.700 0.324 0.000 2.793 174 N HA 0.151 4.887 4.740 -0.006 0.000 0.251 174 N C -0.185 175.515 175.510 0.317 0.000 1.308 174 N CA -0.108 53.088 53.050 0.244 0.000 0.781 174 N CB 0.526 39.047 38.487 0.056 0.000 1.439 174 N HN 0.616 nan 8.380 nan 0.000 0.562 175 L N 0.869 122.401 121.223 0.516 0.000 2.549 175 L HA -0.011 4.325 4.340 -0.006 0.000 0.230 175 L C 1.475 178.396 176.870 0.086 0.000 1.162 175 L CA 0.450 55.391 54.840 0.167 0.000 0.834 175 L CB -0.213 41.770 42.059 -0.128 0.000 0.947 175 L HN 0.394 nan 8.230 nan 0.000 0.452 176 N N 0.888 119.705 118.700 0.195 0.000 2.396 176 N HA -0.084 4.653 4.740 -0.006 0.000 0.180 176 N C 1.659 177.234 175.510 0.109 0.000 1.028 176 N CA 1.210 54.343 53.050 0.138 0.000 0.893 176 N CB 0.170 38.759 38.487 0.170 0.000 0.967 176 N HN 0.453 nan 8.380 nan 0.000 0.440 177 G N 0.663 109.541 108.800 0.130 0.000 2.162 177 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.260 177 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.260 177 G C -0.298 174.712 174.900 0.183 0.000 0.976 177 G CA 0.460 45.656 45.100 0.161 0.000 0.655 177 G HN 0.460 nan 8.290 nan 0.000 0.533 178 D N -0.692 119.780 120.400 0.120 0.000 2.788 178 D HA 0.651 5.288 4.640 -0.006 0.000 0.247 178 D C 1.055 177.376 176.300 0.035 0.000 1.236 178 D CA 0.252 54.310 54.000 0.097 0.000 0.898 178 D CB 1.192 42.049 40.800 0.095 0.000 1.401 178 D HN 0.360 nan 8.370 nan 0.000 0.549 179 A N 2.454 125.264 122.820 -0.016 0.000 2.121 179 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 179 A C 1.750 179.316 177.584 -0.030 0.000 1.154 179 A CA 1.532 53.508 52.037 -0.103 0.000 0.679 179 A CB -0.235 18.648 19.000 -0.194 0.000 0.795 179 A HN 0.515 nan 8.150 nan 0.000 0.458 180 S N -0.712 115.001 115.700 0.021 0.000 2.603 180 S HA 0.109 4.576 4.470 -0.006 0.000 0.220 180 S C 0.218 174.838 174.600 0.033 0.000 0.967 180 S CA -0.107 58.112 58.200 0.032 0.000 0.920 180 S CB -0.127 63.100 63.200 0.046 0.000 0.773 180 S HN 0.570 nan 8.310 nan 0.000 0.529 181 E N 1.979 122.199 120.200 0.034 0.000 2.158 181 E HA 0.379 4.725 4.350 -0.006 0.000 0.271 181 E C -0.764 175.856 176.600 0.032 0.000 0.911 181 E CA -0.455 55.976 56.400 0.050 0.000 0.767 181 E CB 1.733 31.481 29.700 0.080 0.000 1.120 181 E HN 0.301 nan 8.360 nan 0.000 0.405 182 S N 1.720 117.437 115.700 0.029 0.000 2.562 182 S HA -0.005 4.462 4.470 -0.006 0.000 0.281 182 S C 1.056 175.662 174.600 0.010 0.000 1.333 182 S CA -0.588 57.613 58.200 0.001 0.000 1.052 182 S CB 0.804 64.012 63.200 0.013 0.000 0.884 182 S HN 0.463 nan 8.310 nan 0.000 0.506 183 V N 2.594 122.467 119.914 -0.068 0.000 3.620 183 V HA 0.163 4.279 4.120 -0.006 0.000 0.286 183 V C 1.634 177.716 176.094 -0.019 0.000 1.288 183 V CA 1.032 63.163 62.300 -0.281 0.000 1.178 183 V CB -1.412 30.048 31.823 -0.604 0.000 0.986 183 V HN 0.984 nan 8.190 nan 0.000 0.431 184 E N 2.659 122.974 120.200 0.192 0.000 2.333 184 E HA -0.253 4.094 4.350 -0.006 0.000 0.198 184 E C 1.496 177.999 176.600 -0.162 0.000 1.007 184 E CA 1.459 57.995 56.400 0.228 0.000 0.845 184 E CB -0.554 29.360 29.700 0.357 0.000 0.766 184 E HN 0.777 nan 8.360 nan 0.000 0.507 185 N N 0.497 119.088 118.700 -0.181 0.000 2.398 185 N HA -0.049 4.687 4.740 -0.006 0.000 0.188 185 N C -0.454 175.107 175.510 0.084 0.000 1.122 185 N CA 0.140 52.946 53.050 -0.407 0.000 0.866 185 N CB -0.202 38.192 38.487 -0.156 0.000 0.970 185 N HN 0.164 nan 8.380 nan 0.000 0.462 186 H N -0.222 118.817 119.070 -0.052 0.000 2.488 186 H HA 0.660 5.213 4.556 -0.005 0.000 0.347 186 H C 0.573 175.922 175.328 0.035 0.000 1.174 186 H CA -0.636 55.417 56.048 0.007 0.000 1.307 186 H CB 1.066 30.802 29.762 -0.043 0.000 1.517 186 H HN 0.200 nan 8.280 nan 0.000 0.554 187 G N 0.728 109.622 108.800 0.158 0.000 2.367 187 G HA2 0.465 4.422 3.960 -0.006 0.000 0.314 187 G HA3 0.465 4.422 3.960 -0.006 0.000 0.314 187 G C -1.202 173.705 174.900 0.010 0.000 1.130 187 G CA -0.381 44.812 45.100 0.156 0.000 0.864 187 G HN 0.463 nan 8.290 nan 0.000 0.486 188 L N 1.624 122.853 121.223 0.010 0.000 2.386 188 L HA 0.834 5.171 4.340 -0.006 0.000 0.271 188 L C -0.136 176.745 176.870 0.019 0.000 0.993 188 L CA -1.006 53.770 54.840 -0.108 0.000 0.819 188 L CB 2.008 43.787 42.059 -0.467 0.000 1.294 188 L HN 0.727 nan 8.230 nan 0.000 0.414 189 R N 4.596 125.067 120.500 -0.047 0.000 2.561 189 R HA 0.841 5.178 4.340 -0.006 0.000 0.297 189 R C -2.197 174.062 176.300 -0.067 0.000 0.969 189 R CA -0.816 55.282 56.100 -0.004 0.000 0.879 189 R CB 1.755 32.041 30.300 -0.022 0.000 1.178 189 R HN 0.622 nan 8.270 nan 0.000 0.445 190 L N 3.069 124.282 121.223 -0.016 0.000 2.516 190 L HA 0.573 4.910 4.340 -0.006 0.000 0.267 190 L C -0.966 175.901 176.870 -0.004 0.000 0.957 190 L CA -0.210 54.596 54.840 -0.056 0.000 0.860 190 L CB 2.299 44.284 42.059 -0.123 0.000 1.265 190 L HN 0.922 nan 8.230 nan 0.000 0.403 191 A N 4.505 127.310 122.820 -0.025 0.000 3.051 191 A HA 0.728 5.045 4.320 -0.006 0.000 0.257 191 A C 0.262 177.870 177.584 0.041 0.000 1.785 191 A CA 0.490 52.527 52.037 -0.000 0.000 1.420 191 A CB -1.045 17.939 19.000 -0.027 0.000 1.063 191 A HN 1.085 nan 8.150 nan 0.000 0.630 192 A N -0.291 122.578 122.820 0.082 0.000 2.381 192 A HA 0.632 4.949 4.320 -0.006 0.000 0.299 192 A C 0.617 178.289 177.584 0.146 0.000 1.049 192 A CA -0.234 51.889 52.037 0.144 0.000 0.715 192 A CB 1.054 20.208 19.000 0.257 0.000 1.222 192 A HN 0.333 nan 8.150 nan 0.000 0.428 193 S N 0.798 116.565 115.700 0.111 0.000 2.517 193 S HA 0.186 4.653 4.470 -0.006 0.000 0.214 193 S C 0.806 175.459 174.600 0.088 0.000 0.991 193 S CA 0.391 58.639 58.200 0.080 0.000 0.906 193 S CB 0.096 63.326 63.200 0.050 0.000 0.789 193 S HN 0.732 nan 8.310 nan 0.000 0.513 194 R N -0.001 120.572 120.500 0.123 0.000 2.867 194 R HA 0.684 5.020 4.340 -0.006 0.000 0.268 194 R C -1.102 175.301 176.300 0.172 0.000 1.014 194 R CA -0.826 55.352 56.100 0.131 0.000 0.946 194 R CB 1.725 32.082 30.300 0.095 0.000 1.208 194 R HN 0.308 nan 8.270 nan 0.000 0.477 195 F N -1.923 117.929 119.950 -0.164 0.000 2.664 195 F HA 0.735 5.259 4.527 -0.005 0.000 0.317 195 F C -1.440 174.235 175.800 -0.208 0.000 1.108 195 F CA -1.378 56.415 58.000 -0.345 0.000 0.957 195 F CB 1.458 39.967 39.000 -0.818 0.000 1.365 195 F HN 0.108 nan 8.300 nan 0.000 0.475 196 V N 2.998 122.569 119.914 -0.571 0.000 2.313 196 V HA 0.383 4.500 4.120 -0.006 0.000 0.278 196 V C -2.297 173.372 176.094 -0.708 0.000 1.017 196 V CA -1.841 60.156 62.300 -0.505 0.000 0.823 196 V CB 0.797 32.478 31.823 -0.237 0.000 1.010 196 V HN 0.515 nan 8.190 nan 0.000 0.443 197 P HA 0.314 nan 4.420 nan 0.000 0.274 197 P C -0.622 176.552 177.300 -0.210 0.000 1.231 197 P CA -0.197 62.590 63.100 -0.521 0.000 0.790 197 P CB 0.946 32.434 31.700 -0.354 0.000 0.951 198 L N 2.118 123.289 121.223 -0.085 0.000 2.343 198 L HA 0.341 4.677 4.340 -0.006 0.000 0.275 198 L C 2.057 178.900 176.870 -0.044 0.000 1.056 198 L CA -0.607 54.186 54.840 -0.079 0.000 0.804 198 L CB 0.961 42.959 42.059 -0.101 0.000 1.203 198 L HN 0.441 nan 8.230 nan 0.000 0.440 199 K N 0.751 121.122 120.400 -0.048 0.000 2.057 199 K HA -0.120 4.197 4.320 -0.006 0.000 0.206 199 K C -0.160 176.433 176.600 -0.011 0.000 1.050 199 K CA 1.876 58.146 56.287 -0.029 0.000 0.935 199 K CB 0.282 32.763 32.500 -0.031 0.000 0.715 199 K HN 0.917 nan 8.250 nan 0.000 0.439 200 D N -3.029 117.364 120.400 -0.012 0.000 3.435 200 D HA -0.159 4.478 4.640 -0.006 0.000 0.352 200 D C 0.273 176.572 176.300 -0.001 0.000 1.460 200 D CA -0.541 53.461 54.000 0.002 0.000 0.935 200 D CB -0.196 40.604 40.800 0.001 0.000 1.468 200 D HN 0.016 nan 8.370 nan 0.000 0.573 201 Q N 0.057 119.862 119.800 0.007 0.000 2.291 201 Q HA -0.149 4.187 4.340 -0.006 0.000 0.206 201 Q C 1.095 177.090 176.000 -0.008 0.000 0.976 201 Q CA 2.378 58.186 55.803 0.008 0.000 0.875 201 Q CB -0.654 28.096 28.738 0.020 0.000 0.927 201 Q HN 0.638 nan 8.270 nan 0.000 0.450 202 T N -2.595 111.949 114.554 -0.017 0.000 3.085 202 T HA 0.014 4.360 4.350 -0.006 0.000 0.263 202 T C 0.234 174.903 174.700 -0.052 0.000 1.127 202 T CA 0.791 62.873 62.100 -0.029 0.000 1.103 202 T CB -0.133 68.720 68.868 -0.025 0.000 0.921 202 T HN 0.614 nan 8.240 nan 0.000 0.510 203 E N 0.321 120.487 120.200 -0.056 0.000 3.628 203 E HA -0.179 4.167 4.350 -0.006 0.000 0.309 203 E C 0.270 176.810 176.600 -0.101 0.000 0.839 203 E CA 0.605 56.951 56.400 -0.090 0.000 1.123 203 E CB -2.275 27.355 29.700 -0.117 0.000 1.568 203 E HN 0.919 nan 8.360 nan 0.000 0.440 204 I N -1.825 118.699 120.570 -0.077 0.000 2.945 204 I HA 0.314 4.481 4.170 -0.006 0.000 0.292 204 I C 1.191 177.261 176.117 -0.078 0.000 1.093 204 I CA -1.154 60.101 61.300 -0.075 0.000 1.336 204 I CB 0.566 38.532 38.000 -0.056 0.000 1.435 204 I HN -0.113 nan 8.210 nan 0.000 0.593 205 V N 2.198 122.064 119.914 -0.079 0.000 2.740 205 V HA 0.201 4.318 4.120 -0.006 0.000 0.303 205 V C 1.480 177.531 176.094 -0.072 0.000 1.054 205 V CA -0.196 62.053 62.300 -0.086 0.000 1.106 205 V CB 0.865 32.636 31.823 -0.086 0.000 0.957 205 V HN 1.000 nan 8.190 nan 0.000 0.486 206 R N 2.916 123.366 120.500 -0.082 0.000 2.073 206 R HA 0.110 4.446 4.340 -0.006 0.000 0.234 206 R C 1.651 177.919 176.300 -0.053 0.000 1.134 206 R CA 2.067 58.129 56.100 -0.064 0.000 0.952 206 R CB -0.407 29.850 30.300 -0.072 0.000 0.850 206 R HN 1.388 nan 8.270 nan 0.000 0.433 207 G N -0.312 108.451 108.800 -0.061 0.000 2.485 207 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.181 207 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.181 207 G C -0.833 174.040 174.900 -0.046 0.000 0.999 207 G CA 0.061 45.133 45.100 -0.046 0.000 0.721 207 G HN 0.541 nan 8.290 nan 0.000 0.486 208 D N 0.152 120.515 120.400 -0.061 0.000 2.423 208 D HA 0.661 5.298 4.640 -0.006 0.000 0.235 208 D C -0.326 175.926 176.300 -0.080 0.000 1.011 208 D CA -0.921 53.046 54.000 -0.054 0.000 0.963 208 D CB 1.777 42.553 40.800 -0.039 0.000 1.349 208 D HN 0.206 nan 8.370 nan 0.000 0.508 209 I N 0.414 120.953 120.570 -0.051 0.000 2.378 209 I HA 0.333 4.500 4.170 -0.006 0.000 0.291 209 I C -0.505 175.611 176.117 -0.000 0.000 0.992 209 I CA -1.044 60.230 61.300 -0.043 0.000 1.154 209 I CB 1.988 39.977 38.000 -0.018 0.000 1.315 209 I HN 0.076 nan 8.210 nan 0.000 0.448 210 V N 4.998 124.938 119.914 0.043 0.000 2.604 210 V HA 0.241 4.358 4.120 -0.006 0.000 0.305 210 V C -0.166 176.027 176.094 0.165 0.000 1.043 210 V CA -0.761 61.610 62.300 0.119 0.000 0.888 210 V CB 2.082 34.023 31.823 0.197 0.000 0.995 210 V HN 0.696 nan 8.190 nan 0.000 0.429 211 D N 3.988 124.442 120.400 0.090 0.000 2.390 211 D HA 0.186 4.823 4.640 -0.006 0.000 0.249 211 D C 0.616 176.930 176.300 0.023 0.000 1.144 211 D CA -0.065 53.969 54.000 0.057 0.000 0.880 211 D CB 1.331 42.149 40.800 0.030 0.000 1.182 211 D HN 0.646 nan 8.370 nan 0.000 0.451 212 I N -0.155 120.404 120.570 -0.018 0.000 4.009 212 I HA 0.244 4.411 4.170 -0.006 0.000 0.331 212 I C 0.346 176.410 176.117 -0.089 0.000 1.462 212 I CA -0.792 60.442 61.300 -0.109 0.000 1.117 212 I CB 0.183 38.034 38.000 -0.248 0.000 1.091 212 I HN -0.066 nan 8.210 nan 0.000 0.410 213 K N 3.264 123.637 120.400 -0.046 0.000 2.484 213 K HA 0.043 4.360 4.320 -0.006 0.000 0.280 213 K C 0.151 176.710 176.600 -0.068 0.000 1.013 213 K CA 0.440 56.698 56.287 -0.049 0.000 1.029 213 K CB 0.082 32.565 32.500 -0.028 0.000 0.902 213 K HN 0.384 nan 8.250 nan 0.000 0.481 214 N N -0.536 118.111 118.700 -0.089 0.000 2.965 214 N HA -0.167 4.570 4.740 -0.006 0.000 0.232 214 N C 0.187 175.630 175.510 -0.112 0.000 0.913 214 N CA 1.746 54.740 53.050 -0.094 0.000 0.981 214 N CB -1.564 36.884 38.487 -0.065 0.000 1.077 214 N HN 0.833 nan 8.380 nan 0.000 0.589 215 T N -2.662 111.812 114.554 -0.134 0.000 2.880 215 T HA 0.358 4.705 4.350 -0.006 0.000 0.279 215 T C 0.832 175.412 174.700 -0.201 0.000 0.990 215 T CA -0.384 61.629 62.100 -0.145 0.000 0.938 215 T CB 1.266 70.041 68.868 -0.155 0.000 1.206 215 T HN -0.172 nan 8.240 nan 0.000 0.573 216 D N -0.126 120.161 120.400 -0.188 0.000 2.371 216 D HA 0.058 4.695 4.640 -0.006 0.000 0.221 216 D C 1.443 177.561 176.300 -0.303 0.000 0.986 216 D CA 0.514 54.375 54.000 -0.232 0.000 0.899 216 D CB -0.035 40.682 40.800 -0.137 0.000 0.902 216 D HN 0.414 nan 8.370 nan 0.000 0.530 217 L N 0.208 121.286 121.223 -0.243 0.000 2.628 217 L HA 0.103 4.440 4.340 -0.006 0.000 0.229 217 L C 0.564 177.380 176.870 -0.089 0.000 1.137 217 L CA -0.139 54.643 54.840 -0.097 0.000 0.909 217 L CB 0.353 42.300 42.059 -0.186 0.000 1.137 217 L HN -0.244 nan 8.230 nan 0.000 0.470 218 D N 0.083 120.291 120.400 -0.319 0.000 2.365 218 D HA 0.091 4.728 4.640 -0.006 0.000 0.237 218 D C -0.019 176.017 176.300 -0.440 0.000 1.190 218 D CA -0.090 53.767 54.000 -0.238 0.000 0.867 218 D CB 0.601 41.280 40.800 -0.202 0.000 1.050 218 D HN -0.000 nan 8.370 nan 0.000 0.491 219 F N 2.308 122.203 119.950 -0.092 0.000 2.735 219 F HA 0.295 4.818 4.527 -0.006 0.000 0.304 219 F C 1.998 177.748 175.800 -0.083 0.000 1.119 219 F CA -0.494 57.443 58.000 -0.106 0.000 1.280 219 F CB 0.369 39.276 39.000 -0.154 0.000 0.994 219 F HN 0.210 nan 8.300 nan 0.000 0.520 220 R N 0.135 120.663 120.500 0.047 0.000 2.139 220 R HA -0.109 4.228 4.340 -0.006 0.000 0.243 220 R C 0.559 176.865 176.300 0.009 0.000 1.145 220 R CA 1.136 57.249 56.100 0.023 0.000 0.976 220 R CB -0.073 30.230 30.300 0.004 0.000 0.866 220 R HN 0.338 nan 8.270 nan 0.000 0.449 221 Q N 0.530 120.327 119.800 -0.005 0.000 2.312 221 Q HA 0.123 4.460 4.340 -0.006 0.000 0.263 221 Q C -0.916 175.094 176.000 0.017 0.000 0.995 221 Q CA -0.436 55.363 55.803 -0.007 0.000 0.853 221 Q CB 2.096 30.818 28.738 -0.027 0.000 1.300 221 Q HN 0.121 nan 8.270 nan 0.000 0.448 222 E N 3.435 123.657 120.200 0.036 0.000 2.480 222 E HA -0.052 4.294 4.350 -0.006 0.000 0.258 222 E C -0.934 175.706 176.600 0.066 0.000 0.984 222 E CA 0.606 57.052 56.400 0.076 0.000 0.930 222 E CB 0.433 30.174 29.700 0.069 0.000 0.936 222 E HN 0.417 nan 8.360 nan 0.000 0.466 223 K N 3.265 123.747 120.400 0.137 0.000 2.512 223 K HA 0.310 4.626 4.320 -0.006 0.000 0.263 223 K C -0.687 176.007 176.600 0.157 0.000 0.966 223 K CA -1.122 55.200 56.287 0.058 0.000 0.851 223 K CB 1.195 33.625 32.500 -0.115 0.000 1.395 223 K HN 0.226 nan 8.250 nan 0.000 0.440 224 Q N 1.492 121.322 119.800 0.049 0.000 2.392 224 Q HA 0.084 4.421 4.340 -0.006 0.000 0.262 224 Q C 1.019 177.063 176.000 0.074 0.000 1.003 224 Q CA 0.164 56.007 55.803 0.066 0.000 0.888 224 Q CB 0.894 29.685 28.738 0.089 0.000 1.260 224 Q HN 0.694 nan 8.270 nan 0.000 0.435 225 L N 1.315 122.503 121.223 -0.057 0.000 2.275 225 L HA -0.212 4.125 4.340 -0.006 0.000 0.215 225 L C 2.242 178.827 176.870 -0.476 0.000 1.119 225 L CA 1.180 55.813 54.840 -0.346 0.000 0.790 225 L CB -0.324 41.387 42.059 -0.581 0.000 0.919 225 L HN 0.688 nan 8.230 nan 0.000 0.443 226 S N -0.501 115.142 115.700 -0.095 0.000 2.402 226 S HA -0.229 4.238 4.470 -0.006 0.000 0.233 226 S C 1.737 176.356 174.600 0.031 0.000 1.030 226 S CA 1.427 59.688 58.200 0.102 0.000 1.003 226 S CB -0.602 62.762 63.200 0.274 0.000 0.813 226 S HN 0.492 nan 8.310 nan 0.000 0.477 227 N N 2.664 121.349 118.700 -0.025 0.000 2.104 227 N HA -0.057 4.680 4.740 -0.006 0.000 0.190 227 N C 2.008 177.480 175.510 -0.063 0.000 1.024 227 N CA 1.606 54.624 53.050 -0.053 0.000 0.853 227 N CB -0.741 37.670 38.487 -0.126 0.000 1.008 227 N HN 0.641 nan 8.380 nan 0.000 0.424 228 A N 0.867 123.627 122.820 -0.099 0.000 1.872 228 A HA 0.011 4.328 4.320 -0.006 0.000 0.214 228 A C 2.076 179.662 177.584 0.004 0.000 1.187 228 A CA 0.732 52.726 52.037 -0.073 0.000 0.614 228 A CB -0.979 17.982 19.000 -0.065 0.000 0.826 228 A HN 0.248 nan 8.150 nan 0.000 0.442 229 F N 0.364 120.305 119.950 -0.016 0.000 2.202 229 F HA -0.184 4.340 4.527 -0.006 0.000 0.301 229 F C 1.881 177.716 175.800 0.058 0.000 1.082 229 F CA 0.751 58.727 58.000 -0.040 0.000 1.313 229 F CB -0.120 38.825 39.000 -0.093 0.000 1.024 229 F HN 0.235 nan 8.300 nan 0.000 0.495 230 N N -0.166 118.672 118.700 0.229 0.000 2.412 230 N HA -0.035 4.702 4.740 -0.006 0.000 0.184 230 N C 0.628 176.204 175.510 0.110 0.000 1.101 230 N CA 0.185 53.332 53.050 0.162 0.000 0.881 230 N CB -0.037 38.522 38.487 0.120 0.000 0.969 230 N HN -0.045 nan 8.380 nan 0.000 0.459 231 S N 1.533 117.289 115.700 0.093 0.000 2.568 231 S HA 0.035 4.501 4.470 -0.006 0.000 0.282 231 S C 0.964 175.611 174.600 0.079 0.000 1.338 231 S CA -0.421 57.815 58.200 0.060 0.000 1.045 231 S CB 0.357 63.575 63.200 0.029 0.000 0.873 231 S HN 0.430 nan 8.310 nan 0.000 0.516 232 N N 3.525 122.258 118.700 0.056 0.000 2.238 232 N HA 0.134 4.871 4.740 -0.006 0.000 0.222 232 N C -0.224 175.319 175.510 0.055 0.000 1.133 232 N CA -0.147 52.940 53.050 0.061 0.000 0.854 232 N CB -0.376 38.142 38.487 0.053 0.000 1.041 232 N HN 0.514 nan 8.380 nan 0.000 0.510 233 M N 0.970 120.599 119.600 0.048 0.000 2.251 233 M HA -0.030 4.447 4.480 -0.006 0.000 0.343 233 M C 1.731 178.076 176.300 0.075 0.000 1.245 233 M CA 0.200 55.526 55.300 0.044 0.000 1.061 233 M CB 0.920 33.532 32.600 0.019 0.000 1.723 233 M HN 0.262 nan 8.290 nan 0.000 0.449 234 E N 2.557 122.802 120.200 0.076 0.000 2.086 234 E HA -0.300 4.047 4.350 -0.006 0.000 0.200 234 E C 1.267 177.944 176.600 0.128 0.000 1.012 234 E CA 1.840 58.294 56.400 0.090 0.000 0.812 234 E CB 0.131 29.877 29.700 0.077 0.000 0.743 234 E HN 0.708 nan 8.360 nan 0.000 0.453 235 Q N 0.039 119.933 119.800 0.158 0.000 2.167 235 Q HA -0.085 4.252 4.340 -0.006 0.000 0.202 235 Q C 2.436 178.603 176.000 0.279 0.000 0.970 235 Q CA 1.051 56.996 55.803 0.237 0.000 0.855 235 Q CB -0.113 28.796 28.738 0.285 0.000 0.911 235 Q HN 0.280 nan 8.270 nan 0.000 0.438 236 V N 1.283 121.320 119.914 0.205 0.000 2.358 236 V HA -0.240 3.877 4.120 -0.006 0.000 0.246 236 V C 2.311 178.538 176.094 0.221 0.000 1.047 236 V CA 1.623 64.058 62.300 0.226 0.000 1.035 236 V CB -0.427 31.495 31.823 0.166 0.000 0.658 236 V HN 0.375 nan 8.190 nan 0.000 0.452 237 Q N -0.793 119.109 119.800 0.171 0.000 2.172 237 Q HA -0.168 4.169 4.340 -0.006 0.000 0.200 237 Q C 2.263 178.351 176.000 0.146 0.000 0.964 237 Q CA 1.323 57.215 55.803 0.148 0.000 0.855 237 Q CB -0.253 28.552 28.738 0.110 0.000 0.918 237 Q HN 0.536 nan 8.270 nan 0.000 0.444 238 L N 0.777 122.092 121.223 0.155 0.000 2.042 238 L HA -0.149 4.187 4.340 -0.006 0.000 0.210 238 L C 2.036 178.990 176.870 0.140 0.000 1.076 238 L CA 1.672 56.593 54.840 0.134 0.000 0.749 238 L CB -0.276 41.865 42.059 0.137 0.000 0.893 238 L HN 0.173 nan 8.230 nan 0.000 0.432 239 V N -4.888 115.140 119.914 0.191 0.000 3.621 239 V HA 0.282 4.399 4.120 -0.006 0.000 0.285 239 V C 1.118 177.351 176.094 0.231 0.000 1.346 239 V CA 0.216 62.629 62.300 0.188 0.000 1.104 239 V CB -0.687 31.242 31.823 0.178 0.000 0.913 239 V HN 0.513 nan 8.190 nan 0.000 0.432 240 K N 0.673 121.220 120.400 0.246 0.000 3.125 240 K HA -0.038 4.279 4.320 -0.006 0.000 0.268 240 K C 0.466 177.321 176.600 0.426 0.000 1.078 240 K CA 0.840 57.312 56.287 0.309 0.000 0.775 240 K CB -1.578 31.086 32.500 0.273 0.000 1.253 240 K HN 1.378 nan 8.250 nan 0.000 0.486 241 G N -1.145 107.874 108.800 0.365 0.000 2.384 241 G HA2 0.169 4.126 3.960 -0.006 0.000 0.150 241 G HA3 0.169 4.126 3.960 -0.006 0.000 0.150 241 G C -1.333 173.764 174.900 0.329 0.000 1.269 241 G CA -0.552 44.750 45.100 0.336 0.000 1.094 241 G HN 0.116 nan 8.290 nan 0.000 0.467 242 I N 1.010 121.756 120.570 0.294 0.000 2.530 242 I HA 0.641 4.808 4.170 -0.006 0.000 0.297 242 I C -0.389 175.972 176.117 0.406 0.000 1.011 242 I CA -0.836 60.709 61.300 0.408 0.000 1.107 242 I CB 2.118 40.294 38.000 0.292 0.000 1.285 242 I HN 0.436 nan 8.210 nan 0.000 0.436 243 N N 3.559 122.524 118.700 0.441 0.000 2.728 243 N HA 0.212 4.948 4.740 -0.006 0.000 0.221 243 N C -1.424 173.974 175.510 -0.186 0.000 1.412 243 N CA -0.398 52.764 53.050 0.187 0.000 1.003 243 N CB 0.090 38.651 38.487 0.124 0.000 1.525 243 N HN 0.667 nan 8.380 nan 0.000 0.552 244 H N -1.120 118.101 119.070 0.250 0.000 2.980 244 H HA 0.597 5.150 4.556 -0.006 0.000 0.367 244 H C -2.593 172.823 175.328 0.147 0.000 1.206 244 H CA -1.435 54.685 56.048 0.121 0.000 1.126 244 H CB 1.967 31.782 29.762 0.088 0.000 1.838 244 H HN 0.074 nan 8.280 nan 0.000 0.552 245 P HA 0.175 nan 4.420 nan 0.000 0.285 245 P C -1.061 176.241 177.300 0.003 0.000 1.259 245 P CA -0.186 62.984 63.100 0.118 0.000 0.794 245 P CB 0.481 32.194 31.700 0.022 0.000 0.940 246 F N 2.238 122.286 119.950 0.163 0.000 2.444 246 F HA 0.368 4.892 4.527 -0.005 0.000 0.342 246 F C 0.384 176.252 175.800 0.113 0.000 1.121 246 F CA -0.664 57.438 58.000 0.170 0.000 0.997 246 F CB 0.994 40.080 39.000 0.143 0.000 1.130 246 F HN -0.008 nan 8.300 nan 0.000 0.454 247 L N 5.151 126.495 121.223 0.202 0.000 2.278 247 L HA 0.325 4.662 4.340 -0.006 0.000 0.287 247 L C -0.222 176.730 176.870 0.138 0.000 1.072 247 L CA -0.480 54.441 54.840 0.135 0.000 0.819 247 L CB 0.413 42.522 42.059 0.083 0.000 1.176 247 L HN 0.461 nan 8.230 nan 0.000 0.435 248 L N 3.422 124.711 121.223 0.110 0.000 2.453 248 L HA 0.029 4.365 4.340 -0.006 0.000 0.272 248 L C 1.040 177.946 176.870 0.060 0.000 1.182 248 L CA -0.250 54.638 54.840 0.081 0.000 0.858 248 L CB 0.553 42.644 42.059 0.052 0.000 1.120 248 L HN 0.619 nan 8.230 nan 0.000 0.474 249 D N 1.058 121.489 120.400 0.052 0.000 2.149 249 D HA -0.069 4.568 4.640 -0.006 0.000 0.201 249 D C 0.415 176.731 176.300 0.027 0.000 0.972 249 D CA 1.441 55.465 54.000 0.039 0.000 0.835 249 D CB 0.240 41.060 40.800 0.034 0.000 0.966 249 D HN 0.542 nan 8.370 nan 0.000 0.476 250 Q N 0.326 120.138 119.800 0.020 0.000 2.310 250 Q HA 0.416 4.753 4.340 -0.006 0.000 0.270 250 Q C -0.629 175.380 176.000 0.015 0.000 1.025 250 Q CA -0.377 55.435 55.803 0.015 0.000 0.772 250 Q CB 2.666 31.410 28.738 0.010 0.000 1.253 250 Q HN 0.035 nan 8.270 nan 0.000 0.450 251 L N 1.319 122.552 121.223 0.017 0.000 2.399 251 L HA 0.832 5.169 4.340 -0.006 0.000 0.266 251 L C 0.574 177.456 176.870 0.020 0.000 1.114 251 L CA -0.413 54.438 54.840 0.018 0.000 0.804 251 L CB 0.944 43.014 42.059 0.019 0.000 1.146 251 L HN 0.859 nan 8.230 nan 0.000 0.451 252 G N 1.093 109.907 108.800 0.023 0.000 2.435 252 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.603 252 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.603 252 G C -0.524 174.407 174.900 0.052 0.000 1.496 252 G CA -0.727 44.391 45.100 0.030 0.000 0.896 252 G HN 0.486 nan 8.290 nan 0.000 0.657 253 L N 0.977 122.231 121.223 0.051 0.000 2.376 253 L HA 0.146 4.483 4.340 -0.006 0.000 0.219 253 L C 2.441 179.387 176.870 0.128 0.000 1.133 253 L CA 2.503 57.390 54.840 0.079 0.000 0.816 253 L CB -0.240 41.838 42.059 0.032 0.000 0.933 253 L HN 0.748 nan 8.230 nan 0.000 0.449 254 D N -1.255 119.201 120.400 0.093 0.000 2.277 254 D HA -0.148 4.489 4.640 -0.006 0.000 0.208 254 D C 0.796 177.221 176.300 0.208 0.000 0.962 254 D CA 0.319 54.375 54.000 0.093 0.000 0.865 254 D CB -0.003 40.822 40.800 0.042 0.000 0.939 254 D HN 0.229 nan 8.370 nan 0.000 0.510 255 K N 1.379 121.901 120.400 0.202 0.000 2.156 255 K HA 0.097 4.414 4.320 -0.006 0.000 0.271 255 K C -0.452 176.156 176.600 0.013 0.000 0.995 255 K CA -0.395 55.971 56.287 0.131 0.000 0.890 255 K CB 1.584 34.106 32.500 0.037 0.000 1.073 255 K HN -0.025 nan 8.250 nan 0.000 0.454 256 E N 3.885 123.993 120.200 -0.153 0.000 2.029 256 E HA -0.041 4.305 4.350 -0.006 0.000 0.276 256 E C 0.522 176.870 176.600 -0.421 0.000 1.163 256 E CA -0.102 55.911 56.400 -0.645 0.000 0.909 256 E CB 0.593 30.034 29.700 -0.432 0.000 1.046 256 E HN 0.413 nan 8.360 nan 0.000 0.406 257 Q N 1.916 121.448 119.800 -0.448 0.000 2.187 257 Q HA 0.052 4.388 4.340 -0.006 0.000 0.199 257 Q C 0.219 176.063 176.000 -0.259 0.000 0.957 257 Q CA 0.787 56.432 55.803 -0.262 0.000 0.857 257 Q CB 0.440 29.064 28.738 -0.191 0.000 0.929 257 Q HN 0.480 nan 8.270 nan 0.000 0.453 258 A N 0.391 122.983 122.820 -0.381 0.000 2.587 258 A HA 0.723 5.040 4.320 -0.006 0.000 0.293 258 A C -1.186 176.143 177.584 -0.426 0.000 1.087 258 A CA -0.707 51.112 52.037 -0.364 0.000 0.692 258 A CB 1.980 20.741 19.000 -0.400 0.000 1.291 258 A HN 0.095 nan 8.150 nan 0.000 0.407 259 R N 1.084 121.382 120.500 -0.337 0.000 2.533 259 R HA 0.607 4.943 4.340 -0.006 0.000 0.288 259 R C -2.442 173.707 176.300 -0.252 0.000 1.039 259 R CA -0.594 55.328 56.100 -0.296 0.000 0.909 259 R CB 1.459 31.635 30.300 -0.207 0.000 1.195 259 R HN 0.742 nan 8.270 nan 0.000 0.438 260 L N 3.319 124.380 121.223 -0.269 0.000 2.305 260 L HA 0.565 4.902 4.340 -0.006 0.000 0.284 260 L C -1.292 175.467 176.870 -0.186 0.000 1.013 260 L CA 0.148 54.895 54.840 -0.156 0.000 0.819 260 L CB 2.216 44.225 42.059 -0.082 0.000 1.227 260 L HN 0.671 nan 8.230 nan 0.000 0.417 261 T N 5.452 119.860 114.554 -0.244 0.000 2.876 261 T HA 0.679 5.026 4.350 -0.006 0.000 0.289 261 T C -1.536 172.759 174.700 -0.675 0.000 1.014 261 T CA -0.388 61.456 62.100 -0.427 0.000 0.986 261 T CB 1.705 70.286 68.868 -0.478 0.000 1.021 261 T HN 0.451 nan 8.240 nan 0.000 0.458 262 L N 3.536 124.416 121.223 -0.573 0.000 2.491 262 L HA 0.437 4.774 4.340 -0.006 0.000 0.267 262 L C 0.016 176.791 176.870 -0.157 0.000 0.971 262 L CA 0.162 54.743 54.840 -0.431 0.000 0.857 262 L CB 0.450 42.179 42.059 -0.549 0.000 1.226 262 L HN 0.720 nan 8.230 nan 0.000 0.408 263 D N 1.987 122.474 120.400 0.146 0.000 3.927 263 D HA -0.295 4.342 4.640 -0.006 0.000 0.142 263 D C 0.049 176.368 176.300 0.032 0.000 0.830 263 D CA 1.983 56.076 54.000 0.154 0.000 1.091 263 D CB -0.114 40.760 40.800 0.123 0.000 0.495 263 D HN 0.703 nan 8.370 nan 0.000 0.489 264 D N 0.883 121.301 120.400 0.029 0.000 2.339 264 D HA 0.067 4.703 4.640 -0.006 0.000 0.217 264 D C 0.100 176.379 176.300 -0.034 0.000 1.050 264 D CA 0.655 54.661 54.000 0.010 0.000 0.856 264 D CB 0.283 41.110 40.800 0.044 0.000 0.922 264 D HN 0.134 nan 8.370 nan 0.000 0.518 265 T N 0.120 114.627 114.554 -0.078 0.000 2.823 265 T HA 0.479 4.826 4.350 -0.006 0.000 0.279 265 T C -0.039 174.577 174.700 -0.139 0.000 0.998 265 T CA -0.458 61.582 62.100 -0.100 0.000 0.994 265 T CB 2.285 71.083 68.868 -0.117 0.000 0.960 265 T HN -0.273 nan 8.240 nan 0.000 0.448 266 S N 2.116 117.759 115.700 -0.095 0.000 2.548 266 S HA 0.670 5.136 4.470 -0.006 0.000 0.286 266 S C -1.090 173.465 174.600 -0.075 0.000 1.098 266 S CA -0.779 57.361 58.200 -0.100 0.000 0.930 266 S CB 1.071 64.246 63.200 -0.041 0.000 1.070 266 S HN 0.484 nan 8.310 nan 0.000 0.480 267 I N 2.451 122.937 120.570 -0.140 0.000 2.418 267 I HA 0.429 4.596 4.170 -0.006 0.000 0.287 267 I C -0.104 175.926 176.117 -0.145 0.000 1.008 267 I CA -0.454 60.766 61.300 -0.133 0.000 1.104 267 I CB 1.420 39.198 38.000 -0.371 0.000 1.264 267 I HN 0.475 nan 8.210 nan 0.000 0.438 268 S N 5.063 120.777 115.700 0.025 0.000 2.549 268 S HA 0.715 5.182 4.470 -0.006 0.000 0.297 268 S C -0.161 174.329 174.600 -0.183 0.000 1.115 268 S CA -0.634 57.502 58.200 -0.108 0.000 1.059 268 S CB 2.448 65.691 63.200 0.072 0.000 1.046 268 S HN 0.306 nan 8.310 nan 0.000 0.506 269 V N 3.468 123.064 119.914 -0.530 0.000 2.448 269 V HA 0.569 4.685 4.120 -0.006 0.000 0.295 269 V C -1.178 174.482 176.094 -0.724 0.000 1.025 269 V CA -0.518 61.456 62.300 -0.544 0.000 0.859 269 V CB 0.582 32.063 31.823 -0.570 0.000 0.988 269 V HN 0.761 nan 8.190 nan 0.000 0.431 270 F N 2.145 121.929 119.950 -0.276 0.000 2.563 270 F HA 0.834 5.357 4.527 -0.006 0.000 0.316 270 F C 0.292 175.972 175.800 -0.200 0.000 1.076 270 F CA -0.490 57.401 58.000 -0.182 0.000 0.921 270 F CB 2.470 41.395 39.000 -0.126 0.000 1.209 270 F HN 0.489 nan 8.300 nan 0.000 0.462 271 T N -0.220 114.360 114.554 0.044 0.000 2.827 271 T HA 0.238 4.585 4.350 -0.006 0.000 0.328 271 T C -0.865 173.850 174.700 0.026 0.000 1.598 271 T CA -0.646 61.456 62.100 0.005 0.000 1.043 271 T CB 1.268 70.114 68.868 -0.038 0.000 1.447 271 T HN 0.710 nan 8.240 nan 0.000 0.491 272 D N 1.109 121.524 120.400 0.024 0.000 2.369 272 D HA 0.140 4.776 4.640 -0.006 0.000 0.211 272 D C 0.365 176.672 176.300 0.011 0.000 1.077 272 D CA -0.003 54.008 54.000 0.019 0.000 0.842 272 D CB 0.315 41.124 40.800 0.015 0.000 0.947 272 D HN 0.298 nan 8.370 nan 0.000 0.509 273 Q N 0.865 120.673 119.800 0.014 0.000 2.312 273 Q HA 0.243 4.579 4.340 -0.006 0.000 0.236 273 Q C -1.593 174.423 176.000 0.026 0.000 0.965 273 Q CA -1.608 54.206 55.803 0.019 0.000 0.894 273 Q CB 1.070 29.821 28.738 0.021 0.000 1.225 273 Q HN 0.058 nan 8.270 nan 0.000 0.478 274 P HA -0.016 nan 4.420 nan 0.000 0.235 274 P C 0.016 177.349 177.300 0.056 0.000 1.177 274 P CA 0.661 63.784 63.100 0.039 0.000 0.785 274 P CB 0.593 32.315 31.700 0.037 0.000 0.885 275 S N -0.924 114.815 115.700 0.064 0.000 2.685 275 S HA 0.685 5.152 4.470 -0.006 0.000 0.282 275 S C -1.109 173.558 174.600 0.112 0.000 1.159 275 S CA -0.869 57.391 58.200 0.099 0.000 0.833 275 S CB 1.318 64.576 63.200 0.097 0.000 1.151 275 S HN -0.126 nan 8.310 nan 0.000 0.485 276 I N 1.627 122.301 120.570 0.173 0.000 2.500 276 I HA 0.361 4.528 4.170 -0.006 0.000 0.286 276 I C -1.088 175.178 176.117 0.248 0.000 1.063 276 I CA -0.993 60.421 61.300 0.190 0.000 1.062 276 I CB 2.102 40.223 38.000 0.200 0.000 1.223 276 I HN 0.444 nan 8.210 nan 0.000 0.435 277 V N 7.320 127.336 119.914 0.171 0.000 2.432 277 V HA 0.329 4.445 4.120 -0.006 0.000 0.271 277 V C 0.199 176.373 176.094 0.133 0.000 1.046 277 V CA -0.030 62.373 62.300 0.171 0.000 0.945 277 V CB 1.282 33.150 31.823 0.075 0.000 0.992 277 V HN 0.461 nan 8.190 nan 0.000 0.471 278 I N 6.102 126.803 120.570 0.218 0.000 2.362 278 I HA 0.416 4.582 4.170 -0.006 0.000 0.289 278 I C -0.854 175.353 176.117 0.151 0.000 0.994 278 I CA -0.314 61.007 61.300 0.035 0.000 1.158 278 I CB 1.399 39.324 38.000 -0.123 0.000 1.315 278 I HN 0.513 nan 8.210 nan 0.000 0.451 279 F N 5.553 125.418 119.950 -0.142 0.000 2.477 279 F HA 0.371 4.895 4.527 -0.005 0.000 0.335 279 F C 0.650 176.409 175.800 -0.068 0.000 1.130 279 F CA -1.067 56.888 58.000 -0.075 0.000 0.948 279 F CB 1.675 40.633 39.000 -0.070 0.000 1.154 279 F HN 0.429 nan 8.300 nan 0.000 0.439 280 T N 3.168 117.424 114.554 -0.496 0.000 3.260 280 T HA 0.498 4.845 4.350 -0.006 0.000 0.254 280 T C 0.676 174.943 174.700 -0.721 0.000 0.951 280 T CA 0.000 61.832 62.100 -0.447 0.000 0.918 280 T CB -0.575 68.228 68.868 -0.108 0.000 1.098 280 T HN 1.584 nan 8.240 nan 0.000 0.563 281 A N 1.698 123.665 122.820 -1.423 0.000 2.466 281 A HA -0.174 4.143 4.320 -0.006 0.000 0.295 281 A C 0.692 177.580 177.584 -1.160 0.000 1.465 281 A CA 0.249 51.515 52.037 -1.286 0.000 0.744 281 A CB -2.314 16.470 19.000 -0.359 0.000 1.098 281 A HN 0.682 nan 8.150 nan 0.000 0.402 282 N N 0.223 118.215 118.700 -1.180 0.000 3.115 282 N HA 0.242 4.979 4.740 -0.006 0.000 0.305 282 N C 0.272 175.671 175.510 -0.184 0.000 1.305 282 N CA 0.262 52.986 53.050 -0.543 0.000 1.154 282 N CB -0.551 37.896 38.487 -0.066 0.000 1.454 282 N HN 0.696 nan 8.380 nan 0.000 0.551 283 F N -0.063 119.986 119.950 0.166 0.000 2.797 283 F HA 0.153 4.676 4.527 -0.006 0.000 0.302 283 F C 2.020 177.908 175.800 0.146 0.000 1.130 283 F CA -0.175 57.937 58.000 0.186 0.000 1.387 283 F CB 0.007 39.077 39.000 0.117 0.000 1.107 283 F HN 0.233 nan 8.300 nan 0.000 0.577 284 G N 1.922 110.931 108.800 0.349 0.000 2.574 284 G HA2 -0.435 3.521 3.960 -0.006 0.000 0.286 284 G HA3 -0.435 3.521 3.960 -0.006 0.000 0.286 284 G C 0.620 175.540 174.900 0.033 0.000 1.212 284 G CA 0.538 45.594 45.100 -0.073 0.000 0.979 284 G HN 0.417 nan 8.290 nan 0.000 0.557 285 D N 0.638 121.038 120.400 -0.001 0.000 2.340 285 D HA 0.174 4.811 4.640 -0.006 0.000 0.220 285 D C 2.278 178.598 176.300 0.034 0.000 1.039 285 D CA 0.733 54.739 54.000 0.011 0.000 0.866 285 D CB 0.062 40.852 40.800 -0.016 0.000 0.913 285 D HN 0.491 nan 8.370 nan 0.000 0.523 286 L N 1.980 123.244 121.223 0.068 0.000 2.054 286 L HA -0.101 4.236 4.340 -0.006 0.000 0.220 286 L C 1.702 178.573 176.870 0.002 0.000 1.081 286 L CA 2.287 57.149 54.840 0.037 0.000 0.780 286 L CB -1.138 40.947 42.059 0.044 0.000 0.893 286 L HN 0.412 nan 8.230 nan 0.000 0.438 287 G N -0.155 108.660 108.800 0.024 0.000 2.338 287 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.296 287 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.296 287 G C 0.430 175.322 174.900 -0.013 0.000 1.040 287 G CA 0.518 45.628 45.100 0.017 0.000 1.004 287 G HN 0.566 nan 8.290 nan 0.000 0.509 288 T N 0.489 115.023 114.554 -0.033 0.000 2.928 288 T HA 0.316 4.663 4.350 -0.006 0.000 0.305 288 T C 1.187 175.859 174.700 -0.046 0.000 1.035 288 T CA 0.080 62.125 62.100 -0.091 0.000 1.145 288 T CB 0.772 69.570 68.868 -0.117 0.000 0.963 288 T HN 0.358 nan 8.240 nan 0.000 0.545 289 L N 3.876 125.010 121.223 -0.149 0.000 2.319 289 L HA 0.315 4.652 4.340 -0.006 0.000 0.280 289 L C -0.683 176.067 176.870 -0.200 0.000 1.099 289 L CA -0.413 54.365 54.840 -0.104 0.000 0.828 289 L CB 0.201 42.188 42.059 -0.120 0.000 1.150 289 L HN 0.664 nan 8.230 nan 0.000 0.442 290 Y N 3.010 123.280 120.300 -0.050 0.000 2.388 290 Y HA 0.292 4.839 4.550 -0.006 0.000 0.328 290 Y C 0.131 175.912 175.900 -0.199 0.000 0.963 290 Y CA -0.723 57.252 58.100 -0.209 0.000 1.240 290 Y CB 0.514 38.757 38.460 -0.361 0.000 1.118 290 Y HN 0.528 nan 8.280 nan 0.000 0.484 291 H N 2.519 121.650 119.070 0.102 0.000 2.791 291 H HA -0.194 4.358 4.556 -0.005 0.000 0.302 291 H C 0.309 175.671 175.328 0.056 0.000 1.198 291 H CA 0.930 57.017 56.048 0.065 0.000 1.145 291 H CB -1.386 28.408 29.762 0.054 0.000 1.385 291 H HN 0.888 nan 8.280 nan 0.000 0.409 292 E N -2.652 117.612 120.200 0.106 0.000 3.801 292 E HA -0.172 4.175 4.350 -0.006 0.000 0.319 292 E C -0.029 176.611 176.600 0.066 0.000 0.784 292 E CA 0.902 57.339 56.400 0.062 0.000 1.183 292 E CB -0.661 29.074 29.700 0.058 0.000 1.601 292 E HN 0.469 nan 8.360 nan 0.000 0.441 293 K N 1.242 121.698 120.400 0.094 0.000 2.185 293 K HA 0.365 4.682 4.320 -0.006 0.000 0.269 293 K C 0.367 177.018 176.600 0.085 0.000 0.987 293 K CA -0.508 55.832 56.287 0.088 0.000 0.865 293 K CB 1.418 33.982 32.500 0.107 0.000 1.090 293 K HN -0.037 nan 8.250 nan 0.000 0.450 294 K N 2.481 122.917 120.400 0.059 0.000 2.383 294 K HA -0.005 4.312 4.320 -0.006 0.000 0.286 294 K C 0.274 176.918 176.600 0.074 0.000 1.051 294 K CA 0.030 56.349 56.287 0.054 0.000 0.974 294 K CB 0.650 33.169 32.500 0.031 0.000 0.968 294 K HN 0.468 nan 8.250 nan 0.000 0.475 295 Q N 3.023 122.891 119.800 0.113 0.000 2.332 295 Q HA 0.113 4.449 4.340 -0.006 0.000 0.263 295 Q C -0.296 175.739 176.000 0.058 0.000 0.979 295 Q CA -0.603 55.251 55.803 0.085 0.000 0.885 295 Q CB 0.879 29.696 28.738 0.132 0.000 1.218 295 Q HN 0.444 nan 8.270 nan 0.000 0.405 296 V N 1.092 121.021 119.914 0.026 0.000 2.997 296 V HA 0.274 4.390 4.120 -0.006 0.000 0.311 296 V C -0.076 176.024 176.094 0.011 0.000 1.066 296 V CA -0.883 61.431 62.300 0.024 0.000 1.039 296 V CB 1.055 32.881 31.823 0.004 0.000 1.081 296 V HN 0.916 nan 8.190 nan 0.000 0.467 297 H N 1.793 120.776 119.070 -0.144 0.000 3.070 297 H HA 0.171 4.724 4.556 -0.006 0.000 0.313 297 H C 0.638 175.693 175.328 -0.457 0.000 0.997 297 H CA 1.522 57.371 56.048 -0.332 0.000 1.438 297 H CB -0.701 28.802 29.762 -0.432 0.000 1.455 297 H HN 1.012 nan 8.280 nan 0.000 0.575 298 H N 0.505 119.187 119.070 -0.647 0.000 3.022 298 H HA -0.147 4.406 4.556 -0.006 0.000 0.258 298 H C 1.224 176.338 175.328 -0.358 0.000 1.212 298 H CA 0.277 55.922 56.048 -0.673 0.000 1.126 298 H CB -1.342 27.758 29.762 -1.104 0.000 1.267 298 H HN 0.805 nan 8.280 nan 0.000 0.345 299 G N 0.622 109.331 108.800 -0.152 0.000 3.374 299 G HA2 0.477 4.434 3.960 -0.006 0.000 0.252 299 G HA3 0.477 4.434 3.960 -0.006 0.000 0.252 299 G C 0.609 175.421 174.900 -0.146 0.000 1.326 299 G CA 0.533 45.562 45.100 -0.117 0.000 1.133 299 G HN 0.676 nan 8.290 nan 0.000 0.528 300 G N -0.749 107.980 108.800 -0.119 0.000 2.355 300 G HA2 0.435 4.391 3.960 -0.006 0.000 0.296 300 G HA3 0.435 4.391 3.960 -0.006 0.000 0.296 300 G C -1.904 173.011 174.900 0.024 0.000 1.507 300 G CA -0.735 44.353 45.100 -0.020 0.000 0.823 300 G HN 0.519 nan 8.290 nan 0.000 0.569 301 I N 0.918 121.539 120.570 0.084 0.000 2.644 301 I HA 0.684 4.850 4.170 -0.006 0.000 0.291 301 I C 0.227 176.233 176.117 -0.185 0.000 1.180 301 I CA -0.565 60.663 61.300 -0.120 0.000 1.040 301 I CB 2.314 40.152 38.000 -0.270 0.000 1.255 301 I HN 0.909 nan 8.210 nan 0.000 0.422 302 T N 2.797 117.114 114.554 -0.395 0.000 2.936 302 T HA 0.622 4.968 4.350 -0.006 0.000 0.282 302 T C -0.677 173.673 174.700 -0.583 0.000 1.003 302 T CA -0.357 61.498 62.100 -0.408 0.000 1.005 302 T CB 1.376 69.912 68.868 -0.554 0.000 1.097 302 T HN 0.357 nan 8.240 nan 0.000 0.532 303 F N 0.150 120.148 119.950 0.080 0.000 2.872 303 F HA 0.326 4.849 4.527 -0.006 0.000 0.365 303 F C -0.041 175.831 175.800 0.121 0.000 1.296 303 F CA -0.854 57.223 58.000 0.128 0.000 1.199 303 F CB 1.001 40.150 39.000 0.248 0.000 1.687 303 F HN 0.595 nan 8.300 nan 0.000 0.604 304 E N 1.733 122.000 120.200 0.112 0.000 1.941 304 E HA 0.261 4.608 4.350 -0.006 0.000 0.275 304 E C -0.650 176.006 176.600 0.093 0.000 1.113 304 E CA -0.400 56.034 56.400 0.057 0.000 0.878 304 E CB 0.520 30.174 29.700 -0.076 0.000 1.070 304 E HN 0.365 nan 8.360 nan 0.000 0.399 305 C N 4.205 123.574 119.300 0.114 0.000 2.499 305 C HA 0.295 4.752 4.460 -0.006 0.000 0.386 305 C C 0.379 175.386 174.990 0.027 0.000 1.293 305 C CA -0.359 58.703 59.018 0.073 0.000 1.884 305 C CB -1.248 26.522 27.740 0.051 0.000 2.509 305 C HN 0.835 nan 8.230 nan 0.000 0.566 306 Q N 1.233 121.048 119.800 0.024 0.000 2.894 306 Q HA 0.508 4.845 4.340 -0.006 0.000 0.328 306 Q C -1.811 174.202 176.000 0.023 0.000 0.807 306 Q CA -0.903 54.900 55.803 0.000 0.000 0.831 306 Q CB 0.661 29.383 28.738 -0.028 0.000 1.389 306 Q HN 0.257 nan 8.270 nan 0.000 0.489 307 V N 1.904 121.831 119.914 0.021 0.000 2.614 307 V HA 0.230 4.347 4.120 -0.006 0.000 0.291 307 V C 0.351 176.458 176.094 0.021 0.000 1.049 307 V CA 0.194 62.512 62.300 0.030 0.000 1.038 307 V CB 1.348 33.196 31.823 0.040 0.000 0.980 307 V HN 0.723 nan 8.190 nan 0.000 0.481 308 S N 7.251 122.965 115.700 0.025 0.000 2.558 308 S HA 0.149 4.615 4.470 -0.006 0.000 0.288 308 S C -2.067 172.533 174.600 -0.000 0.000 1.318 308 S CA -0.794 57.415 58.200 0.016 0.000 1.056 308 S CB 0.540 63.747 63.200 0.012 0.000 0.853 308 S HN 0.624 nan 8.310 nan 0.000 0.505 309 P HA 0.307 nan 4.420 nan 0.000 0.272 309 P C 0.866 178.146 177.300 -0.033 0.000 1.230 309 P CA 0.586 63.672 63.100 -0.025 0.000 0.788 309 P CB 0.187 31.860 31.700 -0.044 0.000 0.949 310 G N 0.572 109.352 108.800 -0.033 0.000 2.175 310 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.244 310 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.244 310 G C 1.121 176.008 174.900 -0.022 0.000 0.982 310 G CA 0.522 45.601 45.100 -0.035 0.000 0.641 310 G HN 0.628 nan 8.290 nan 0.000 0.527 311 S N 0.047 115.740 115.700 -0.011 0.000 2.465 311 S HA -0.036 4.431 4.470 -0.006 0.000 0.241 311 S C 1.700 176.301 174.600 0.001 0.000 1.000 311 S CA 1.868 60.067 58.200 -0.002 0.000 0.964 311 S CB -0.080 63.125 63.200 0.009 0.000 0.763 311 S HN 0.507 nan 8.310 nan 0.000 0.512 312 E N 1.258 121.457 120.200 -0.002 0.000 2.106 312 E HA -0.052 4.295 4.350 -0.006 0.000 0.192 312 E C 2.181 178.778 176.600 -0.004 0.000 0.984 312 E CA 1.301 57.701 56.400 0.000 0.000 0.806 312 E CB -0.231 29.468 29.700 -0.002 0.000 0.750 312 E HN 0.569 nan 8.360 nan 0.000 0.458 313 Q N -0.667 119.126 119.800 -0.012 0.000 2.324 313 Q HA 0.269 4.606 4.340 -0.006 0.000 0.207 313 Q C 0.213 176.204 176.000 -0.014 0.000 0.928 313 Q CA 0.554 56.348 55.803 -0.015 0.000 0.890 313 Q CB 0.714 29.438 28.738 -0.023 0.000 1.001 313 Q HN 0.202 nan 8.270 nan 0.000 0.517 314 I N 2.131 122.692 120.570 -0.016 0.000 2.557 314 I HA 0.186 4.353 4.170 -0.006 0.000 0.277 314 I C -1.847 174.266 176.117 -0.006 0.000 1.106 314 I CA -1.748 59.543 61.300 -0.014 0.000 1.180 314 I CB 1.384 39.370 38.000 -0.024 0.000 1.392 314 I HN -0.040 nan 8.210 nan 0.000 0.506 315 P HA -0.241 nan 4.420 nan 0.000 0.217 315 P C 1.324 178.628 177.300 0.008 0.000 1.148 315 P CA 1.359 64.462 63.100 0.006 0.000 0.834 315 P CB 0.286 31.991 31.700 0.007 0.000 0.783 316 E N -0.448 119.755 120.200 0.004 0.000 2.204 316 E HA -0.132 4.215 4.350 -0.006 0.000 0.195 316 E C 1.928 178.534 176.600 0.009 0.000 0.990 316 E CA 0.611 57.015 56.400 0.007 0.000 0.821 316 E CB -0.421 29.281 29.700 0.004 0.000 0.750 316 E HN 0.260 nan 8.360 nan 0.000 0.477 317 L N -0.516 120.710 121.223 0.006 0.000 2.191 317 L HA -0.046 4.290 4.340 -0.006 0.000 0.212 317 L C 1.339 178.220 176.870 0.018 0.000 1.103 317 L CA 0.826 55.672 54.840 0.009 0.000 0.769 317 L CB -0.233 41.827 42.059 0.001 0.000 0.908 317 L HN 0.203 nan 8.230 nan 0.000 0.438 318 G N -1.184 107.627 108.800 0.020 0.000 2.357 318 G HA2 -0.027 3.930 3.960 -0.006 0.000 0.289 318 G HA3 -0.027 3.930 3.960 -0.006 0.000 0.289 318 G C -2.104 172.814 174.900 0.031 0.000 1.302 318 G CA -0.711 44.405 45.100 0.028 0.000 0.936 318 G HN -0.097 nan 8.290 nan 0.000 0.513 319 D N 0.024 120.449 120.400 0.042 0.000 2.549 319 D HA 0.526 5.163 4.640 -0.006 0.000 0.251 319 D C 1.198 177.539 176.300 0.068 0.000 1.153 319 D CA -0.526 53.503 54.000 0.048 0.000 0.861 319 D CB 1.268 42.096 40.800 0.046 0.000 1.207 319 D HN 0.755 nan 8.370 nan 0.000 0.543 320 I N 0.981 121.592 120.570 0.067 0.000 3.904 320 I HA 0.222 4.389 4.170 -0.006 0.000 0.333 320 I C 0.719 176.898 176.117 0.103 0.000 1.361 320 I CA -0.581 60.773 61.300 0.090 0.000 1.116 320 I CB 0.020 38.058 38.000 0.064 0.000 1.028 320 I HN 0.132 nan 8.210 nan 0.000 0.398 321 S N 1.890 117.642 115.700 0.085 0.000 2.579 321 S HA 0.410 4.876 4.470 -0.006 0.000 0.275 321 S C -0.554 174.106 174.600 0.100 0.000 1.345 321 S CA -0.482 57.765 58.200 0.079 0.000 1.031 321 S CB 1.600 64.834 63.200 0.056 0.000 0.892 321 S HN 0.392 nan 8.310 nan 0.000 0.529 322 L N 2.547 123.819 121.223 0.082 0.000 2.404 322 L HA 0.517 4.854 4.340 -0.006 0.000 0.272 322 L C -0.569 176.322 176.870 0.035 0.000 0.980 322 L CA -0.387 54.498 54.840 0.075 0.000 0.836 322 L CB 1.546 43.642 42.059 0.063 0.000 1.238 322 L HN 0.797 nan 8.230 nan 0.000 0.408 323 K N 3.760 124.181 120.400 0.036 0.000 2.185 323 K HA 0.622 4.939 4.320 -0.006 0.000 0.271 323 K C 0.029 176.633 176.600 0.006 0.000 1.013 323 K CA -0.389 55.911 56.287 0.021 0.000 0.943 323 K CB 0.938 33.453 32.500 0.024 0.000 0.998 323 K HN 0.766 nan 8.250 nan 0.000 0.468 324 A N 1.223 124.044 122.820 0.001 0.000 2.567 324 A HA 0.281 4.597 4.320 -0.006 0.000 0.240 324 A C 1.325 178.907 177.584 -0.004 0.000 1.053 324 A CA 1.023 53.056 52.037 -0.007 0.000 0.755 324 A CB -0.914 18.085 19.000 -0.003 0.000 0.978 324 A HN 0.968 nan 8.150 nan 0.000 0.507 325 G N 1.173 109.966 108.800 -0.012 0.000 2.234 325 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.260 325 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.260 325 G C 0.267 175.166 174.900 -0.001 0.000 0.987 325 G CA 0.674 45.770 45.100 -0.007 0.000 0.625 325 G HN 1.387 nan 8.290 nan 0.000 0.532 326 E N 0.963 121.165 120.200 0.004 0.000 2.289 326 E HA 0.476 4.823 4.350 -0.006 0.000 0.278 326 E C 0.164 176.778 176.600 0.023 0.000 1.032 326 E CA -0.667 55.743 56.400 0.017 0.000 0.854 326 E CB 0.511 30.228 29.700 0.028 0.000 1.046 326 E HN 0.285 nan 8.360 nan 0.000 0.409 327 K N 5.112 125.531 120.400 0.031 0.000 2.285 327 K HA 0.052 4.369 4.320 -0.006 0.000 0.286 327 K C -1.263 175.386 176.600 0.082 0.000 1.072 327 K CA -0.529 55.785 56.287 0.044 0.000 0.913 327 K CB 0.464 32.986 32.500 0.036 0.000 1.067 327 K HN 0.548 nan 8.250 nan 0.000 0.479 328 Y N 3.590 123.868 120.300 -0.035 0.000 2.304 328 Y HA 0.147 4.694 4.550 -0.006 0.000 0.327 328 Y C -0.617 175.301 175.900 0.031 0.000 1.209 328 Y CA 0.312 58.418 58.100 0.010 0.000 1.299 328 Y CB 0.987 39.449 38.460 0.003 0.000 1.249 328 Y HN 0.599 nan 8.280 nan 0.000 0.519 329 Q N 3.447 122.879 119.800 -0.613 0.000 2.377 329 Q HA 0.773 5.110 4.340 -0.006 0.000 0.279 329 Q C -1.857 173.788 176.000 -0.592 0.000 1.049 329 Q CA -1.184 54.387 55.803 -0.387 0.000 0.825 329 Q CB 2.421 31.110 28.738 -0.081 0.000 1.401 329 Q HN 0.841 nan 8.270 nan 0.000 0.404 330 A N 1.064 123.747 122.820 -0.229 0.000 2.574 330 A HA 0.872 5.189 4.320 -0.006 0.000 0.297 330 A C -1.238 176.470 177.584 0.208 0.000 1.062 330 A CA -0.480 51.536 52.037 -0.035 0.000 0.686 330 A CB 2.258 21.276 19.000 0.031 0.000 1.285 330 A HN 0.464 nan 8.150 nan 0.000 0.403 331 T N 1.561 116.227 114.554 0.188 0.000 2.971 331 T HA 0.692 5.038 4.350 -0.006 0.000 0.304 331 T C -0.801 173.958 174.700 0.097 0.000 1.038 331 T CA -0.214 62.006 62.100 0.201 0.000 1.007 331 T CB 1.739 70.709 68.868 0.171 0.000 1.055 331 T HN 0.687 nan 8.240 nan 0.000 0.451 332 T N 3.380 117.962 114.554 0.047 0.000 2.886 332 T HA 0.729 5.076 4.350 -0.006 0.000 0.292 332 T C -0.716 173.839 174.700 -0.240 0.000 1.012 332 T CA -0.504 61.541 62.100 -0.092 0.000 0.982 332 T CB 0.907 69.743 68.868 -0.054 0.000 1.018 332 T HN 0.440 nan 8.240 nan 0.000 0.451 333 I N 2.434 122.820 120.570 -0.307 0.000 2.582 333 I HA 0.442 4.609 4.170 -0.006 0.000 0.292 333 I C -1.467 174.459 176.117 -0.318 0.000 1.066 333 I CA -0.989 60.166 61.300 -0.241 0.000 1.053 333 I CB 2.132 40.105 38.000 -0.044 0.000 1.241 333 I HN 0.613 nan 8.210 nan 0.000 0.421 334 Y N 3.711 124.055 120.300 0.073 0.000 2.328 334 Y HA 0.481 5.028 4.550 -0.006 0.000 0.333 334 Y C 0.223 176.410 175.900 0.477 0.000 0.958 334 Y CA -0.691 57.578 58.100 0.281 0.000 1.167 334 Y CB 2.041 40.761 38.460 0.433 0.000 1.151 334 Y HN 0.507 nan 8.280 nan 0.000 0.470 335 S N 3.739 119.762 115.700 0.537 0.000 2.503 335 S HA 0.706 5.173 4.470 -0.006 0.000 0.301 335 S C -1.270 173.458 174.600 0.213 0.000 1.087 335 S CA -0.839 57.608 58.200 0.412 0.000 1.042 335 S CB 1.730 65.097 63.200 0.278 0.000 1.043 335 S HN 0.578 nan 8.310 nan 0.000 0.489 336 L N 3.454 124.724 121.223 0.080 0.000 2.307 336 L HA 0.650 4.986 4.340 -0.006 0.000 0.282 336 L C -0.844 175.728 176.870 -0.497 0.000 1.051 336 L CA 0.247 55.005 54.840 -0.136 0.000 0.804 336 L CB 0.607 42.609 42.059 -0.096 0.000 1.197 336 L HN 0.861 nan 8.230 nan 0.000 0.431 337 H N 2.373 121.453 119.070 0.018 0.000 2.928 337 H HA 0.524 5.077 4.556 -0.006 0.000 0.371 337 H C -0.984 174.323 175.328 -0.034 0.000 1.186 337 H CA -0.757 55.293 56.048 0.003 0.000 1.134 337 H CB 2.202 31.966 29.762 0.003 0.000 1.824 337 H HN 0.550 nan 8.280 nan 0.000 0.554 338 T N 1.965 116.589 114.554 0.116 0.000 2.863 338 T HA 0.197 4.543 4.350 -0.006 0.000 0.285 338 T C -0.147 174.572 174.700 0.033 0.000 1.009 338 T CA -0.995 61.131 62.100 0.043 0.000 0.989 338 T CB 1.079 69.963 68.868 0.027 0.000 1.004 338 T HN 0.518 nan 8.240 nan 0.000 0.455 339 K N 1.691 122.094 120.400 0.005 0.000 3.156 339 K HA -0.176 4.141 4.320 -0.006 0.000 0.266 339 K C 0.579 177.141 176.600 -0.063 0.000 0.966 339 K CA -0.069 56.208 56.287 -0.016 0.000 0.719 339 K CB -1.250 31.260 32.500 0.015 0.000 1.333 339 K HN 0.321 nan 8.250 nan 0.000 0.468 340 L N 0.652 121.830 121.223 -0.075 0.000 2.217 340 L HA -0.060 4.276 4.340 -0.006 0.000 0.211 340 L C 1.083 177.842 176.870 -0.185 0.000 1.107 340 L CA 1.796 56.567 54.840 -0.116 0.000 0.783 340 L CB -0.017 41.979 42.059 -0.105 0.000 0.919 340 L HN 0.499 nan 8.230 nan 0.000 0.442 341 E N -3.089 116.975 120.200 -0.227 0.000 2.449 341 E HA 0.237 4.584 4.350 -0.006 0.000 0.278 341 E C -1.214 175.153 176.600 -0.388 0.000 1.059 341 E CA -0.865 55.322 56.400 -0.355 0.000 0.854 341 E CB 0.483 30.076 29.700 -0.179 0.000 1.465 341 E HN 0.018 nan 8.360 nan 0.000 0.462 342 H N 1.025 120.064 119.070 -0.052 0.000 2.640 342 H HA 0.281 4.834 4.556 -0.005 0.000 0.297 342 H C -0.774 174.375 175.328 -0.299 0.000 1.073 342 H CA -0.246 55.689 56.048 -0.188 0.000 1.305 342 H CB 0.499 30.235 29.762 -0.043 0.000 1.404 342 H HN 0.422 nan 8.280 nan 0.000 0.459 343 H N 4.689 123.383 119.070 -0.628 0.000 2.854 343 H HA 0.150 4.703 4.556 -0.005 0.000 0.275 343 H C -1.107 173.833 175.328 -0.647 0.000 1.198 343 H CA -0.545 55.255 56.048 -0.414 0.000 1.489 343 H CB 0.202 29.889 29.762 -0.125 0.000 1.519 343 H HN 0.670 nan 8.280 nan 0.000 0.503 344 H N 5.465 124.251 119.070 -0.473 0.000 2.736 344 H HA 0.290 4.843 4.556 -0.005 0.000 0.271 344 H C -0.094 174.830 175.328 -0.673 0.000 1.184 344 H CA -0.455 55.364 56.048 -0.381 0.000 1.378 344 H CB 0.391 30.038 29.762 -0.192 0.000 1.428 344 H HN 0.652 nan 8.280 nan 0.000 0.500 345 H N 1.376 120.427 119.070 -0.032 0.000 2.824 345 H HA 0.341 4.893 4.556 -0.005 0.000 0.345 345 H C -0.101 175.311 175.328 0.139 0.000 1.252 345 H CA -0.646 55.386 56.048 -0.027 0.000 1.246 345 H CB 2.448 32.151 29.762 -0.097 0.000 1.908 345 H HN 0.719 nan 8.280 nan 0.000 0.601 346 H N -1.273 117.919 119.070 0.203 0.000 2.865 346 H HA 0.446 4.999 4.556 -0.005 0.000 0.362 346 H C -1.223 174.126 175.328 0.034 0.000 1.114 346 H CA -0.613 55.527 56.048 0.153 0.000 1.208 346 H CB 1.295 31.102 29.762 0.075 0.000 1.727 346 H HN 0.473 nan 8.280 nan 0.000 0.534 347 H N 0.000 119.221 119.070 0.251 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 347 H CA 0.000 56.156 56.048 0.179 0.000 1.023 347 H CB 0.000 29.845 29.762 0.138 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496