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 1mmy_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 IDHPFLLDQL 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 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.229 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 2.149 122.748 120.570 0.049 0.000 2.465 3 I HA 0.635 4.801 4.170 -0.006 0.000 0.291 3 I C -0.588 175.554 176.117 0.043 0.000 1.014 3 I CA -0.652 60.678 61.300 0.050 0.000 1.093 3 I CB 1.986 40.018 38.000 0.053 0.000 1.267 3 I HN 0.455 nan 8.210 nan 0.000 0.431 4 K N 6.927 127.349 120.400 0.038 0.000 2.426 4 K HA 0.706 5.022 4.320 -0.006 0.000 0.251 4 K C -1.082 175.541 176.600 0.039 0.000 0.941 4 K CA -0.567 55.742 56.287 0.037 0.000 0.808 4 K CB 2.946 35.462 32.500 0.027 0.000 1.265 4 K HN 0.503 nan 8.250 nan 0.000 0.432 5 I N 1.935 122.538 120.570 0.055 0.000 2.686 5 I HA 0.542 4.708 4.170 -0.006 0.000 0.295 5 I C -0.308 175.855 176.117 0.078 0.000 1.114 5 I CA -1.068 60.275 61.300 0.072 0.000 1.038 5 I CB 2.618 40.687 38.000 0.115 0.000 1.238 5 I HN 0.588 nan 8.210 nan 0.000 0.420 6 R N 2.545 123.099 120.500 0.090 0.000 2.716 6 R HA 0.344 4.681 4.340 -0.006 0.000 0.271 6 R C -1.695 174.690 176.300 0.142 0.000 1.028 6 R CA -0.924 55.238 56.100 0.103 0.000 0.883 6 R CB 1.342 31.697 30.300 0.092 0.000 1.250 6 R HN 0.601 nan 8.270 nan 0.000 0.465 7 D N 1.250 121.733 120.400 0.140 0.000 2.443 7 D HA -0.048 4.588 4.640 -0.006 0.000 0.239 7 D C -0.344 176.099 176.300 0.238 0.000 1.136 7 D CA -0.121 53.977 54.000 0.164 0.000 0.879 7 D CB 0.802 41.670 40.800 0.113 0.000 1.195 7 D HN 0.508 nan 8.370 nan 0.000 0.443 8 F N 0.514 120.504 119.950 0.065 0.000 2.682 8 F HA 0.317 4.840 4.527 -0.006 0.000 0.308 8 F C 0.650 176.490 175.800 0.066 0.000 1.093 8 F CA 0.782 58.821 58.000 0.065 0.000 1.244 8 F CB 0.591 39.631 39.000 0.067 0.000 1.052 8 F HN 0.823 nan 8.300 nan 0.000 0.573 9 G N 0.364 109.192 108.800 0.046 0.000 2.592 9 G HA2 0.014 3.970 3.960 -0.006 0.000 0.685 9 G HA3 0.014 3.970 3.960 -0.006 0.000 0.685 9 G C 0.207 175.116 174.900 0.014 0.000 1.278 9 G CA -0.592 44.484 45.100 -0.041 0.000 0.822 9 G HN 0.527 nan 8.290 nan 0.000 0.652 10 L N -0.402 120.823 121.223 0.004 0.000 4.491 10 L HA -0.235 4.101 4.340 -0.006 0.000 0.433 10 L C 2.032 178.932 176.870 0.050 0.000 1.135 10 L CA 1.738 56.590 54.840 0.019 0.000 0.971 10 L CB -1.446 40.619 42.059 0.009 0.000 1.949 10 L HN 2.927 nan 8.230 nan 0.000 0.953 11 G N -1.160 107.683 108.800 0.071 0.000 2.184 11 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.206 11 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.206 11 G C 0.212 175.196 174.900 0.140 0.000 0.995 11 G CA 0.353 45.509 45.100 0.093 0.000 0.651 11 G HN 0.907 nan 8.290 nan 0.000 0.511 12 S N -0.030 115.769 115.700 0.165 0.000 2.672 12 S HA 0.761 5.228 4.470 -0.006 0.000 0.276 12 S C -0.627 174.130 174.600 0.262 0.000 1.207 12 S CA -0.414 57.921 58.200 0.225 0.000 1.002 12 S CB 2.414 65.768 63.200 0.257 0.000 0.998 12 S HN 0.123 nan 8.310 nan 0.000 0.542 13 D N 0.113 120.663 120.400 0.250 0.000 2.374 13 D HA 0.555 5.191 4.640 -0.006 0.000 0.239 13 D C -1.100 175.240 176.300 0.066 0.000 0.991 13 D CA -0.467 53.657 54.000 0.207 0.000 0.960 13 D CB 1.622 42.568 40.800 0.243 0.000 1.284 13 D HN 0.447 nan 8.370 nan 0.000 0.512 14 L N 1.299 122.523 121.223 0.002 0.000 2.325 14 L HA 0.499 4.835 4.340 -0.006 0.000 0.281 14 L C -1.370 175.427 176.870 -0.122 0.000 1.004 14 L CA -0.408 54.296 54.840 -0.226 0.000 0.823 14 L CB 1.024 42.938 42.059 -0.242 0.000 1.236 14 L HN 0.255 nan 8.230 nan 0.000 0.415 15 I N 4.054 124.538 120.570 -0.144 0.000 2.355 15 I HA 0.445 4.612 4.170 -0.006 0.000 0.288 15 I C -0.203 175.872 176.117 -0.070 0.000 0.999 15 I CA 0.173 61.432 61.300 -0.069 0.000 1.163 15 I CB 1.678 39.630 38.000 -0.080 0.000 1.316 15 I HN 0.535 nan 8.210 nan 0.000 0.454 16 S N 7.087 122.757 115.700 -0.051 0.000 2.449 16 S HA 0.733 5.199 4.470 -0.006 0.000 0.310 16 S C -0.412 174.182 174.600 -0.010 0.000 1.096 16 S CA -0.691 57.465 58.200 -0.073 0.000 1.095 16 S CB 0.986 64.147 63.200 -0.065 0.000 1.007 16 S HN 0.333 nan 8.310 nan 0.000 0.474 17 L N 2.340 123.558 121.223 -0.008 0.000 2.346 17 L HA 0.690 5.027 4.340 -0.006 0.000 0.274 17 L C -0.226 176.712 176.870 0.114 0.000 1.007 17 L CA -0.681 54.211 54.840 0.085 0.000 0.818 17 L CB 1.961 44.129 42.059 0.181 0.000 1.284 17 L HN 0.461 nan 8.230 nan 0.000 0.424 18 T N 1.074 115.715 114.554 0.145 0.000 2.841 18 T HA 0.350 4.697 4.350 -0.006 0.000 0.285 18 T C -0.397 174.409 174.700 0.177 0.000 0.991 18 T CA -0.832 61.366 62.100 0.164 0.000 0.966 18 T CB 1.496 70.421 68.868 0.095 0.000 0.962 18 T HN 0.698 nan 8.240 nan 0.000 0.438 19 N N 1.851 120.681 118.700 0.217 0.000 2.476 19 N HA 0.233 4.969 4.740 -0.006 0.000 0.287 19 N C 1.173 176.711 175.510 0.048 0.000 1.262 19 N CA -1.052 52.044 53.050 0.077 0.000 0.980 19 N CB 0.617 39.036 38.487 -0.115 0.000 1.163 19 N HN 0.603 nan 8.380 nan 0.000 0.592 20 K N -1.371 119.031 120.400 0.003 0.000 2.280 20 K HA -0.059 4.257 4.320 -0.006 0.000 0.202 20 K C 1.124 177.735 176.600 0.017 0.000 1.047 20 K CA 1.291 57.583 56.287 0.008 0.000 0.942 20 K CB -0.413 32.084 32.500 -0.006 0.000 0.739 20 K HN 0.540 nan 8.250 nan 0.000 0.457 21 A N 0.524 123.356 122.820 0.021 0.000 2.208 21 A HA 0.235 4.551 4.320 -0.006 0.000 0.209 21 A C 1.538 179.156 177.584 0.056 0.000 1.161 21 A CA 0.716 52.774 52.037 0.034 0.000 0.782 21 A CB -0.413 18.608 19.000 0.035 0.000 0.816 21 A HN 0.646 nan 8.150 nan 0.000 0.477 22 G N -1.739 107.106 108.800 0.074 0.000 2.175 22 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.244 22 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.244 22 G C 0.185 175.153 174.900 0.113 0.000 0.982 22 G CA 0.101 45.247 45.100 0.077 0.000 0.641 22 G HN 0.743 nan 8.290 nan 0.000 0.527 23 V N 2.038 122.067 119.914 0.191 0.000 2.583 23 V HA 0.633 4.750 4.120 -0.006 0.000 0.287 23 V C 0.968 177.264 176.094 0.337 0.000 1.051 23 V CA 0.594 63.062 62.300 0.280 0.000 1.010 23 V CB 1.383 33.474 31.823 0.447 0.000 0.988 23 V HN 0.822 nan 8.190 nan 0.000 0.478 24 T N 3.682 118.356 114.554 0.199 0.000 2.856 24 T HA 0.799 5.145 4.350 -0.006 0.000 0.283 24 T C -0.766 173.890 174.700 -0.074 0.000 1.008 24 T CA -0.589 61.559 62.100 0.081 0.000 0.997 24 T CB 1.822 70.703 68.868 0.021 0.000 0.992 24 T HN 0.572 nan 8.240 nan 0.000 0.454 25 I N 1.931 122.304 120.570 -0.329 0.000 2.769 25 I HA 0.689 4.856 4.170 -0.006 0.000 0.298 25 I C -1.069 174.620 176.117 -0.714 0.000 1.128 25 I CA -0.626 60.253 61.300 -0.703 0.000 1.031 25 I CB 2.236 39.389 38.000 -1.413 0.000 1.235 25 I HN 1.072 nan 8.210 nan 0.000 0.423 26 S N 4.792 119.933 115.700 -0.932 0.000 2.549 26 S HA 0.760 5.226 4.470 -0.006 0.000 0.280 26 S C -1.206 172.720 174.600 -1.124 0.000 1.109 26 S CA -0.604 57.115 58.200 -0.802 0.000 0.905 26 S CB 1.671 64.601 63.200 -0.449 0.000 1.081 26 S HN 0.442 nan 8.310 nan 0.000 0.477 27 F N 0.172 119.871 119.950 -0.418 0.000 2.620 27 F HA 0.816 5.340 4.527 -0.006 0.000 0.320 27 F C 0.495 176.047 175.800 -0.413 0.000 1.069 27 F CA -0.740 56.997 58.000 -0.439 0.000 0.953 27 F CB 2.382 41.193 39.000 -0.315 0.000 1.322 27 F HN 0.718 nan 8.300 nan 0.000 0.479 28 T N 0.011 114.426 114.554 -0.231 0.000 2.906 28 T HA 0.233 4.579 4.350 -0.006 0.000 0.295 28 T C 0.292 174.855 174.700 -0.228 0.000 1.061 28 T CA -0.785 61.176 62.100 -0.231 0.000 1.000 28 T CB 0.947 69.651 68.868 -0.272 0.000 1.103 28 T HN 0.706 nan 8.240 nan 0.000 0.486 29 N N 3.155 121.848 118.700 -0.012 0.000 2.461 29 N HA 0.009 4.746 4.740 -0.006 0.000 0.188 29 N C 0.498 176.026 175.510 0.030 0.000 1.134 29 N CA -0.056 53.052 53.050 0.096 0.000 0.878 29 N CB -0.363 38.419 38.487 0.491 0.000 0.972 29 N HN 0.432 nan 8.380 nan 0.000 0.456 30 L N 1.094 122.310 121.223 -0.012 0.000 2.385 30 L HA 0.428 4.764 4.340 -0.006 0.000 0.285 30 L C 0.973 177.772 176.870 -0.119 0.000 1.125 30 L CA 0.634 55.489 54.840 0.024 0.000 0.890 30 L CB -0.341 41.749 42.059 0.052 0.000 1.251 30 L HN 0.425 nan 8.230 nan 0.000 0.445 31 G N 3.626 112.392 108.800 -0.057 0.000 2.136 31 G HA2 -0.071 3.886 3.960 -0.006 0.000 0.242 31 G HA3 -0.071 3.886 3.960 -0.006 0.000 0.242 31 G C 0.705 175.209 174.900 -0.661 0.000 0.989 31 G CA -0.021 44.993 45.100 -0.142 0.000 0.682 31 G HN 1.998 nan 8.290 nan 0.000 0.522 32 A N -1.087 121.011 122.820 -1.204 0.000 2.154 32 A HA -0.069 4.248 4.320 -0.006 0.000 0.274 32 A C 0.706 177.768 177.584 -0.869 0.000 1.373 32 A CA 2.406 53.415 52.037 -1.714 0.000 0.751 32 A CB -1.076 16.687 19.000 -2.062 0.000 1.149 32 A HN 1.716 nan 8.150 nan 0.000 0.337 33 R N 0.584 120.673 120.500 -0.684 0.000 2.711 33 R HA 0.752 5.088 4.340 -0.006 0.000 0.284 33 R C -0.182 175.924 176.300 -0.324 0.000 0.968 33 R CA -0.848 55.021 56.100 -0.386 0.000 0.924 33 R CB 1.053 31.118 30.300 -0.391 0.000 1.162 33 R HN 0.771 nan 8.270 nan 0.000 0.465 34 I N 4.446 124.854 120.570 -0.270 0.000 2.428 34 I HA 0.087 4.254 4.170 -0.006 0.000 0.289 34 I C 0.025 175.883 176.117 -0.432 0.000 1.019 34 I CA -0.202 60.797 61.300 -0.501 0.000 1.351 34 I CB 1.532 39.065 38.000 -0.779 0.000 1.412 34 I HN 0.537 nan 8.210 nan 0.000 0.513 35 V N 5.448 125.057 119.914 -0.508 0.000 3.048 35 V HA 0.240 4.357 4.120 -0.006 0.000 0.241 35 V C 0.051 176.016 176.094 -0.215 0.000 1.129 35 V CA 0.604 62.752 62.300 -0.253 0.000 1.128 35 V CB 0.003 31.642 31.823 -0.307 0.000 0.849 35 V HN 0.815 nan 8.190 nan 0.000 0.475 36 D N -2.562 117.617 120.400 -0.369 0.000 2.622 36 D HA 0.361 4.997 4.640 -0.006 0.000 0.255 36 D C -2.428 173.724 176.300 -0.246 0.000 1.246 36 D CA -0.375 53.512 54.000 -0.190 0.000 0.795 36 D CB 2.231 43.005 40.800 -0.044 0.000 1.369 36 D HN -0.072 nan 8.370 nan 0.000 0.425 37 W N 2.828 123.956 121.300 -0.287 0.000 3.216 37 W HA 0.437 5.093 4.660 -0.006 0.000 0.335 37 W C -1.624 174.820 176.519 -0.125 0.000 1.077 37 W CA -0.393 56.763 57.345 -0.315 0.000 1.252 37 W CB 0.790 30.035 29.460 -0.360 0.000 1.312 37 W HN 0.333 nan 8.180 nan 0.000 0.446 38 Q N 3.822 123.665 119.800 0.073 0.000 2.375 38 Q HA 0.466 4.803 4.340 -0.006 0.000 0.271 38 Q C -1.065 174.886 176.000 -0.083 0.000 1.074 38 Q CA -0.975 54.794 55.803 -0.057 0.000 0.808 38 Q CB 3.701 32.389 28.738 -0.083 0.000 1.327 38 Q HN 0.338 nan 8.270 nan 0.000 0.441 39 K N 2.123 122.447 120.400 -0.127 0.000 2.463 39 K HA 0.158 4.475 4.320 -0.006 0.000 0.255 39 K C -1.199 175.355 176.600 -0.076 0.000 0.942 39 K CA -0.329 55.903 56.287 -0.092 0.000 0.814 39 K CB 0.888 33.311 32.500 -0.127 0.000 1.122 39 K HN 0.593 nan 8.250 nan 0.000 0.425 40 D N 3.360 123.732 120.400 -0.047 0.000 2.708 40 D HA -0.190 4.446 4.640 -0.006 0.000 0.236 40 D C 0.645 176.903 176.300 -0.070 0.000 1.146 40 D CA 1.780 55.752 54.000 -0.045 0.000 0.662 40 D CB -1.199 39.579 40.800 -0.036 0.000 1.059 40 D HN 1.100 nan 8.370 nan 0.000 0.428 41 G N -0.382 108.362 108.800 -0.095 0.000 2.184 41 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.264 41 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.264 41 G C 0.298 175.067 174.900 -0.217 0.000 0.975 41 G CA 0.771 45.787 45.100 -0.140 0.000 0.642 41 G HN 0.613 nan 8.290 nan 0.000 0.536 42 K N 0.756 121.044 120.400 -0.188 0.000 2.274 42 K HA 0.448 4.765 4.320 -0.006 0.000 0.262 42 K C -0.120 176.361 176.600 -0.198 0.000 0.961 42 K CA -0.934 55.234 56.287 -0.198 0.000 0.833 42 K CB 0.452 32.895 32.500 -0.095 0.000 1.102 42 K HN 0.234 nan 8.250 nan 0.000 0.436 43 H N 5.259 124.313 119.070 -0.028 0.000 2.848 43 H HA 0.015 4.568 4.556 -0.006 0.000 0.317 43 H C 0.970 176.293 175.328 -0.008 0.000 1.046 43 H CA 0.315 56.355 56.048 -0.014 0.000 1.470 43 H CB 0.845 30.627 29.762 0.033 0.000 1.483 43 H HN 0.565 nan 8.280 nan 0.000 0.548 44 L N 4.142 125.424 121.223 0.098 0.000 2.446 44 L HA 0.162 4.498 4.340 -0.006 0.000 0.219 44 L C 1.092 178.079 176.870 0.194 0.000 1.116 44 L CA 0.581 55.466 54.840 0.076 0.000 0.844 44 L CB 0.124 42.099 42.059 -0.140 0.000 0.970 44 L HN 0.483 nan 8.230 nan 0.000 0.457 45 I N -3.694 116.939 120.570 0.105 0.000 3.145 45 I HA 0.400 4.566 4.170 -0.006 0.000 0.313 45 I C -0.869 175.193 176.117 -0.092 0.000 1.122 45 I CA -1.040 60.237 61.300 -0.038 0.000 0.987 45 I CB 2.042 39.940 38.000 -0.170 0.000 1.236 45 I HN -0.272 nan 8.210 nan 0.000 0.453 46 L N 2.178 123.291 121.223 -0.183 0.000 2.312 46 L HA 0.848 5.184 4.340 -0.006 0.000 0.281 46 L C 0.326 177.054 176.870 -0.236 0.000 1.070 46 L CA -0.259 54.362 54.840 -0.366 0.000 0.805 46 L CB 1.156 42.828 42.059 -0.646 0.000 1.174 46 L HN 0.970 nan 8.230 nan 0.000 0.434 47 G N 1.817 110.470 108.800 -0.245 0.000 2.576 47 G HA2 0.529 4.485 3.960 -0.006 0.000 0.290 47 G HA3 0.529 4.485 3.960 -0.006 0.000 0.290 47 G C -1.559 173.076 174.900 -0.440 0.000 1.442 47 G CA -0.606 44.359 45.100 -0.224 0.000 0.792 47 G HN 0.301 nan 8.290 nan 0.000 0.491 48 F N -0.629 119.224 119.950 -0.162 0.000 2.461 48 F HA 0.430 4.954 4.527 -0.006 0.000 0.332 48 F C 0.949 176.808 175.800 0.098 0.000 1.073 48 F CA -0.903 56.901 58.000 -0.326 0.000 1.017 48 F CB 1.780 40.298 39.000 -0.804 0.000 1.301 48 F HN 0.315 nan 8.300 nan 0.000 0.492 49 D N -0.453 120.112 120.400 0.275 0.000 2.360 49 D HA 0.064 4.700 4.640 -0.006 0.000 0.210 49 D C -0.047 176.292 176.300 0.065 0.000 1.047 49 D CA 0.613 54.780 54.000 0.278 0.000 0.854 49 D CB 0.530 41.449 40.800 0.199 0.000 0.936 49 D HN 0.401 nan 8.370 nan 0.000 0.514 50 S N -1.374 114.183 115.700 -0.239 0.000 2.588 50 S HA 0.584 5.051 4.470 -0.006 0.000 0.269 50 S C 0.754 174.956 174.600 -0.663 0.000 1.157 50 S CA -0.322 57.351 58.200 -0.879 0.000 0.824 50 S CB 1.875 64.801 63.200 -0.457 0.000 1.126 50 S HN -0.106 nan 8.310 nan 0.000 0.464 51 A N 1.384 123.715 122.820 -0.814 0.000 1.902 51 A HA -0.051 4.266 4.320 -0.006 0.000 0.217 51 A C 1.990 179.565 177.584 -0.015 0.000 1.181 51 A CA 1.964 53.927 52.037 -0.124 0.000 0.623 51 A CB -0.949 18.007 19.000 -0.073 0.000 0.818 51 A HN 0.894 nan 8.150 nan 0.000 0.443 52 K N -0.274 120.038 120.400 -0.146 0.000 2.152 52 K HA -0.181 4.135 4.320 -0.006 0.000 0.206 52 K C 1.900 178.377 176.600 -0.205 0.000 1.048 52 K CA 1.596 57.800 56.287 -0.138 0.000 0.933 52 K CB -0.151 32.255 32.500 -0.156 0.000 0.721 52 K HN 0.644 nan 8.250 nan 0.000 0.447 53 E N -0.765 119.241 120.200 -0.324 0.000 2.110 53 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 53 E C 1.789 177.958 176.600 -0.719 0.000 0.988 53 E CA 1.346 57.350 56.400 -0.660 0.000 0.804 53 E CB -0.081 29.078 29.700 -0.901 0.000 0.745 53 E HN 0.411 nan 8.360 nan 0.000 0.458 54 Y N 0.610 120.793 120.300 -0.196 0.000 2.200 54 Y HA -0.166 4.380 4.550 -0.006 0.000 0.290 54 Y C 2.187 178.042 175.900 -0.075 0.000 1.137 54 Y CA 0.897 59.016 58.100 0.030 0.000 1.163 54 Y CB -0.055 38.513 38.460 0.179 0.000 0.988 54 Y HN 0.011 nan 8.280 nan 0.000 0.518 55 L N -0.474 120.781 121.223 0.054 0.000 2.217 55 L HA -0.139 4.197 4.340 -0.006 0.000 0.211 55 L C 1.705 178.522 176.870 -0.089 0.000 1.107 55 L CA 1.302 56.132 54.840 -0.018 0.000 0.783 55 L CB -0.356 41.690 42.059 -0.023 0.000 0.919 55 L HN 0.333 nan 8.230 nan 0.000 0.442 56 E N -0.170 119.929 120.200 -0.168 0.000 2.364 56 E HA -0.033 4.313 4.350 -0.006 0.000 0.196 56 E C 1.648 178.101 176.600 -0.244 0.000 0.990 56 E CA 0.285 56.569 56.400 -0.192 0.000 0.886 56 E CB 0.434 30.008 29.700 -0.211 0.000 0.866 56 E HN 0.471 nan 8.360 nan 0.000 0.493 57 K N 0.221 120.398 120.400 -0.371 0.000 2.214 57 K HA 0.060 4.376 4.320 -0.006 0.000 0.210 57 K C 0.224 176.719 176.600 -0.175 0.000 1.036 57 K CA 0.553 56.605 56.287 -0.391 0.000 0.958 57 K CB 0.508 32.556 32.500 -0.752 0.000 0.973 57 K HN -0.141 nan 8.250 nan 0.000 0.466 58 D N -1.263 119.111 120.400 -0.044 0.000 2.738 58 D HA 0.252 4.888 4.640 -0.006 0.000 0.218 58 D C -0.839 175.624 176.300 0.273 0.000 1.345 58 D CA -0.360 53.721 54.000 0.136 0.000 0.943 58 D CB 1.762 42.687 40.800 0.209 0.000 1.514 58 D HN 0.113 nan 8.370 nan 0.000 0.585 59 A N 3.103 125.985 122.820 0.103 0.000 2.208 59 A HA 0.052 4.368 4.320 -0.006 0.000 0.209 59 A C 0.958 178.595 177.584 0.088 0.000 1.161 59 A CA 0.594 52.702 52.037 0.118 0.000 0.782 59 A CB -0.450 18.537 19.000 -0.021 0.000 0.816 59 A HN 0.646 nan 8.150 nan 0.000 0.477 60 Y N 0.293 120.726 120.300 0.222 0.000 2.314 60 Y HA 0.065 4.611 4.550 -0.006 0.000 0.294 60 Y C -1.387 174.559 175.900 0.078 0.000 1.119 60 Y CA -0.479 57.605 58.100 -0.026 0.000 1.179 60 Y CB -1.047 37.172 38.460 -0.401 0.000 1.025 60 Y HN 0.155 nan 8.280 nan 0.000 0.541 61 P HA -0.021 nan 4.420 nan 0.000 0.258 61 P C 0.861 178.358 177.300 0.328 0.000 1.172 61 P CA 2.083 65.508 63.100 0.541 0.000 0.762 61 P CB 0.228 32.204 31.700 0.460 0.000 0.764 62 G N 2.064 111.023 108.800 0.265 0.000 2.189 62 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.267 62 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.267 62 G C 0.509 175.455 174.900 0.076 0.000 0.975 62 G CA 0.182 45.346 45.100 0.107 0.000 0.644 62 G HN 0.868 nan 8.290 nan 0.000 0.537 63 A N -0.407 122.479 122.820 0.109 0.000 2.313 63 A HA 0.712 5.028 4.320 -0.006 0.000 0.261 63 A C 0.692 178.343 177.584 0.111 0.000 1.090 63 A CA 0.905 52.978 52.037 0.059 0.000 0.807 63 A CB 0.460 19.528 19.000 0.113 0.000 1.055 63 A HN 0.669 nan 8.150 nan 0.000 0.492 64 T N 1.059 115.640 114.554 0.045 0.000 2.749 64 T HA 0.462 4.809 4.350 -0.006 0.000 0.295 64 T C 0.009 174.798 174.700 0.149 0.000 0.936 64 T CA 0.093 62.253 62.100 0.100 0.000 1.060 64 T CB 0.101 68.940 68.868 -0.049 0.000 0.904 64 T HN 1.145 nan 8.240 nan 0.000 0.500 65 V N 1.565 121.536 119.914 0.095 0.000 2.715 65 V HA 1.096 5.212 4.120 -0.006 0.000 0.310 65 V C 0.151 176.238 176.094 -0.010 0.000 1.054 65 V CA -0.250 62.070 62.300 0.034 0.000 0.928 65 V CB 1.412 33.122 31.823 -0.188 0.000 1.007 65 V HN 1.045 nan 8.190 nan 0.000 0.437 66 G N 3.270 112.082 108.800 0.021 0.000 2.336 66 G HA2 0.410 4.367 3.960 -0.006 0.000 0.286 66 G HA3 0.410 4.367 3.960 -0.006 0.000 0.286 66 G C -2.924 171.916 174.900 -0.099 0.000 1.269 66 G CA 0.136 45.168 45.100 -0.113 0.000 0.873 66 G HN 0.467 nan 8.290 nan 0.000 0.494 67 P HA 0.073 nan 4.420 nan 0.000 0.221 67 P C 0.800 177.812 177.300 -0.480 0.000 1.145 67 P CA 1.889 64.719 63.100 -0.450 0.000 0.795 67 P CB 0.020 31.401 31.700 -0.531 0.000 0.775 68 T N -3.143 111.288 114.554 -0.206 0.000 2.815 68 T HA 0.742 5.088 4.350 -0.006 0.000 0.289 68 T C -0.307 174.395 174.700 0.004 0.000 1.000 68 T CA -1.087 60.964 62.100 -0.081 0.000 0.958 68 T CB 1.562 70.484 68.868 0.090 0.000 0.944 68 T HN 0.005 nan 8.240 nan 0.000 0.442 69 A N 2.844 125.647 122.820 -0.029 0.000 2.363 69 A HA 0.898 5.215 4.320 -0.006 0.000 0.270 69 A C 1.113 178.784 177.584 0.145 0.000 1.121 69 A CA 0.343 52.450 52.037 0.117 0.000 0.800 69 A CB -0.462 18.535 19.000 -0.005 0.000 1.052 69 A HN 2.297 nan 8.150 nan 0.000 0.493 70 G N 1.650 110.584 108.800 0.224 0.000 2.549 70 G HA2 -0.043 3.913 3.960 -0.006 0.000 0.404 70 G HA3 -0.043 3.913 3.960 -0.006 0.000 0.404 70 G C -0.575 174.210 174.900 -0.193 0.000 1.292 70 G CA -0.636 44.410 45.100 -0.090 0.000 0.935 70 G HN 0.970 nan 8.290 nan 0.000 0.512 71 R N -0.774 119.619 120.500 -0.178 0.000 2.368 71 R HA 0.640 4.976 4.340 -0.006 0.000 0.302 71 R C -0.277 175.979 176.300 -0.072 0.000 1.002 71 R CA -0.534 55.483 56.100 -0.138 0.000 0.929 71 R CB 1.293 31.506 30.300 -0.145 0.000 1.073 71 R HN 0.412 nan 8.270 nan 0.000 0.464 72 I N 2.630 123.171 120.570 -0.049 0.000 2.382 72 I HA 0.159 4.325 4.170 -0.006 0.000 0.285 72 I C 0.252 176.350 176.117 -0.032 0.000 1.007 72 I CA -0.668 60.615 61.300 -0.029 0.000 1.142 72 I CB 1.580 39.574 38.000 -0.011 0.000 1.289 72 I HN 0.378 nan 8.210 nan 0.000 0.453 73 K N 6.756 127.136 120.400 -0.033 0.000 2.466 73 K HA -0.082 4.235 4.320 -0.006 0.000 0.278 73 K C -0.062 176.524 176.600 -0.023 0.000 1.048 73 K CA 0.549 56.818 56.287 -0.030 0.000 1.088 73 K CB 0.280 32.762 32.500 -0.029 0.000 0.884 73 K HN 0.618 nan 8.250 nan 0.000 0.478 74 D N 3.089 123.476 120.400 -0.022 0.000 3.039 74 D HA -0.197 4.439 4.640 -0.006 0.000 0.222 74 D C 0.638 176.927 176.300 -0.018 0.000 1.179 74 D CA 1.500 55.489 54.000 -0.018 0.000 0.880 74 D CB -1.434 39.356 40.800 -0.016 0.000 1.115 74 D HN 1.032 nan 8.370 nan 0.000 0.416 75 G N -0.212 108.576 108.800 -0.021 0.000 2.269 75 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.277 75 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.277 75 G C 0.143 175.024 174.900 -0.031 0.000 1.008 75 G CA 0.729 45.812 45.100 -0.028 0.000 0.774 75 G HN 0.566 nan 8.290 nan 0.000 0.511 76 L N 0.748 121.959 121.223 -0.019 0.000 2.282 76 L HA 0.773 5.109 4.340 -0.006 0.000 0.288 76 L C 0.322 177.195 176.870 0.005 0.000 1.033 76 L CA -0.762 54.074 54.840 -0.007 0.000 0.807 76 L CB 1.811 43.865 42.059 -0.008 0.000 1.209 76 L HN 0.608 nan 8.230 nan 0.000 0.423 77 V N 2.069 122.001 119.914 0.029 0.000 3.040 77 V HA 0.779 4.896 4.120 -0.006 0.000 0.312 77 V C -0.969 175.188 176.094 0.106 0.000 1.115 77 V CA -0.955 61.374 62.300 0.048 0.000 0.998 77 V CB 1.870 33.709 31.823 0.027 0.000 1.042 77 V HN 0.846 nan 8.190 nan 0.000 0.433 78 K N 2.845 123.302 120.400 0.095 0.000 2.394 78 K HA 0.726 5.042 4.320 -0.006 0.000 0.260 78 K C -1.499 175.181 176.600 0.135 0.000 0.967 78 K CA -0.371 55.988 56.287 0.119 0.000 0.855 78 K CB 1.253 33.792 32.500 0.064 0.000 1.101 78 K HN 0.800 nan 8.250 nan 0.000 0.433 79 I N 3.837 124.546 120.570 0.231 0.000 2.390 79 I HA 0.196 4.362 4.170 -0.006 0.000 0.283 79 I C -0.394 175.833 176.117 0.182 0.000 1.016 79 I CA -0.734 60.671 61.300 0.176 0.000 1.151 79 I CB 1.623 39.653 38.000 0.050 0.000 1.293 79 I HN 0.853 nan 8.210 nan 0.000 0.458 80 S N 4.767 120.529 115.700 0.105 0.000 3.628 80 S HA -0.198 4.269 4.470 -0.006 0.000 0.373 80 S C 1.224 175.871 174.600 0.078 0.000 0.968 80 S CA 0.792 59.042 58.200 0.083 0.000 1.215 80 S CB -1.195 62.051 63.200 0.077 0.000 0.912 80 S HN 1.340 nan 8.310 nan 0.000 0.495 81 G N -0.294 108.546 108.800 0.067 0.000 2.184 81 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.264 81 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.264 81 G C -0.142 174.778 174.900 0.034 0.000 0.975 81 G CA 0.880 46.005 45.100 0.042 0.000 0.642 81 G HN 0.700 nan 8.290 nan 0.000 0.536 82 K N 0.457 120.900 120.400 0.073 0.000 2.270 82 K HA 0.442 4.758 4.320 -0.006 0.000 0.255 82 K C -1.120 175.469 176.600 -0.018 0.000 0.936 82 K CA -0.893 55.388 56.287 -0.009 0.000 0.809 82 K CB 0.936 33.405 32.500 -0.051 0.000 1.131 82 K HN 0.036 nan 8.250 nan 0.000 0.427 83 D N 1.911 122.222 120.400 -0.148 0.000 2.308 83 D HA 0.186 4.822 4.640 -0.006 0.000 0.251 83 D C -1.046 175.068 176.300 -0.310 0.000 1.127 83 D CA 0.444 54.376 54.000 -0.114 0.000 0.876 83 D CB 0.452 41.193 40.800 -0.099 0.000 1.176 83 D HN 0.246 nan 8.370 nan 0.000 0.446 84 Y N 1.059 121.334 120.300 -0.042 0.000 2.442 84 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 84 Y C -0.234 175.617 175.900 -0.082 0.000 0.976 84 Y CA -1.056 57.007 58.100 -0.062 0.000 1.040 84 Y CB 1.308 39.720 38.460 -0.079 0.000 1.228 84 Y HN 0.132 nan 8.280 nan 0.000 0.451 85 I N 4.243 124.850 120.570 0.061 0.000 2.354 85 I HA 0.378 4.545 4.170 -0.006 0.000 0.292 85 I C -0.512 175.585 176.117 -0.032 0.000 0.989 85 I CA -0.182 61.118 61.300 0.000 0.000 1.188 85 I CB 0.731 38.723 38.000 -0.013 0.000 1.342 85 I HN 0.365 nan 8.210 nan 0.000 0.457 86 L N 4.209 125.375 121.223 -0.094 0.000 2.416 86 L HA 0.445 4.781 4.340 -0.006 0.000 0.263 86 L C 0.800 177.633 176.870 -0.061 0.000 1.065 86 L CA -0.950 53.788 54.840 -0.170 0.000 0.798 86 L CB 0.473 42.325 42.059 -0.345 0.000 1.267 86 L HN 0.609 nan 8.230 nan 0.000 0.467 87 N N 1.211 119.900 118.700 -0.019 0.000 2.412 87 N HA -0.043 4.694 4.740 -0.006 0.000 0.258 87 N C -1.049 174.482 175.510 0.035 0.000 1.236 87 N CA 0.193 53.264 53.050 0.035 0.000 0.882 87 N CB 0.586 39.125 38.487 0.086 0.000 1.066 87 N HN 0.525 nan 8.380 nan 0.000 0.465 88 Q N 2.363 122.180 119.800 0.027 0.000 2.400 88 Q HA 0.175 4.511 4.340 -0.006 0.000 0.255 88 Q C 0.094 176.114 176.000 0.034 0.000 1.008 88 Q CA -0.664 55.153 55.803 0.022 0.000 0.841 88 Q CB 0.794 29.538 28.738 0.009 0.000 1.220 88 Q HN 0.636 nan 8.270 nan 0.000 0.474 89 N N 1.498 120.225 118.700 0.045 0.000 2.187 89 N HA -0.017 4.719 4.740 -0.006 0.000 0.212 89 N C -0.359 175.178 175.510 0.045 0.000 1.152 89 N CA -0.040 53.043 53.050 0.056 0.000 0.872 89 N CB 0.847 39.390 38.487 0.093 0.000 1.025 89 N HN 0.489 nan 8.380 nan 0.000 0.514 90 E N 0.804 121.017 120.200 0.022 0.000 2.914 90 E HA 0.393 4.739 4.350 -0.006 0.000 0.246 90 E C 0.197 176.798 176.600 0.000 0.000 1.146 90 E CA -0.178 56.227 56.400 0.009 0.000 0.803 90 E CB 0.097 29.787 29.700 -0.016 0.000 1.409 90 E HN 0.286 nan 8.360 nan 0.000 0.392 91 G N 4.629 113.434 108.800 0.008 0.000 2.574 91 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.286 91 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.286 91 G C -1.728 173.173 174.900 0.001 0.000 1.212 91 G CA 0.114 45.215 45.100 0.003 0.000 0.979 91 G HN 0.521 nan 8.290 nan 0.000 0.557 92 P HA 0.237 nan 4.420 nan 0.000 0.255 92 P C 0.498 177.792 177.300 -0.011 0.000 1.248 92 P CA 0.588 63.684 63.100 -0.007 0.000 0.807 92 P CB 0.378 32.072 31.700 -0.009 0.000 1.150 93 Q N -0.267 119.524 119.800 -0.015 0.000 2.227 93 Q HA 0.402 4.738 4.340 -0.006 0.000 0.245 93 Q C -0.123 175.868 176.000 -0.014 0.000 0.926 93 Q CA 0.258 56.047 55.803 -0.024 0.000 0.895 93 Q CB 0.532 29.244 28.738 -0.043 0.000 1.230 93 Q HN -0.170 nan 8.270 nan 0.000 0.450 94 T N 2.355 116.900 114.554 -0.015 0.000 2.753 94 T HA 0.472 4.819 4.350 -0.006 0.000 0.297 94 T C -1.035 173.656 174.700 -0.015 0.000 0.981 94 T CA -0.463 61.644 62.100 0.011 0.000 0.956 94 T CB 0.065 68.945 68.868 0.020 0.000 0.936 94 T HN 0.320 nan 8.240 nan 0.000 0.463 95 L N 5.133 126.342 121.223 -0.023 0.000 2.307 95 L HA 0.471 4.807 4.340 -0.006 0.000 0.284 95 L C 0.117 176.968 176.870 -0.030 0.000 1.023 95 L CA -0.097 54.655 54.840 -0.147 0.000 0.810 95 L CB 0.291 42.238 42.059 -0.188 0.000 1.231 95 L HN 0.677 nan 8.230 nan 0.000 0.423 96 H N 4.490 123.555 119.070 -0.008 0.000 2.527 96 H HA -0.176 4.376 4.556 -0.006 0.000 0.321 96 H C 1.292 176.679 175.328 0.098 0.000 1.092 96 H CA 0.962 57.013 56.048 0.004 0.000 1.118 96 H CB -1.334 28.384 29.762 -0.073 0.000 1.536 96 H HN 1.105 nan 8.280 nan 0.000 0.407 97 G N -1.873 107.070 108.800 0.237 0.000 2.179 97 G HA2 0.051 4.008 3.960 -0.006 0.000 0.260 97 G HA3 0.051 4.008 3.960 -0.006 0.000 0.260 97 G C 0.992 176.082 174.900 0.317 0.000 0.977 97 G CA 1.031 46.292 45.100 0.268 0.000 0.641 97 G HN 1.826 nan 8.290 nan 0.000 0.533 98 G N -0.719 108.232 108.800 0.252 0.000 2.631 98 G HA2 0.378 4.334 3.960 -0.006 0.000 0.504 98 G HA3 0.378 4.334 3.960 -0.006 0.000 0.504 98 G C -0.110 174.922 174.900 0.219 0.000 1.306 98 G CA 0.522 45.749 45.100 0.212 0.000 0.897 98 G HN 1.925 nan 8.290 nan 0.000 0.520 99 E N 0.350 120.649 120.200 0.165 0.000 2.408 99 E HA 0.436 4.782 4.350 -0.006 0.000 0.259 99 E C 0.034 176.712 176.600 0.130 0.000 1.110 99 E CA 0.329 56.818 56.400 0.148 0.000 0.929 99 E CB 0.484 30.241 29.700 0.096 0.000 0.971 99 E HN 0.597 nan 8.360 nan 0.000 0.438 100 E N -0.120 120.134 120.200 0.090 0.000 2.238 100 E HA -0.214 4.132 4.350 -0.006 0.000 0.219 100 E C -0.483 176.122 176.600 0.008 0.000 1.275 100 E CA 0.922 57.320 56.400 -0.002 0.000 0.714 100 E CB -1.554 28.149 29.700 0.006 0.000 1.154 100 E HN 0.538 nan 8.360 nan 0.000 0.363 101 S N -0.604 115.149 115.700 0.088 0.000 2.632 101 S HA 0.398 4.864 4.470 -0.006 0.000 0.267 101 S C 1.982 176.634 174.600 0.085 0.000 1.193 101 S CA -0.011 58.285 58.200 0.160 0.000 1.003 101 S CB 0.598 63.984 63.200 0.310 0.000 1.073 101 S HN 0.413 nan 8.310 nan 0.000 0.553 102 I N 0.897 121.590 120.570 0.204 0.000 2.381 102 I HA -0.208 3.958 4.170 -0.006 0.000 0.255 102 I C 2.030 178.371 176.117 0.374 0.000 1.140 102 I CA 2.083 63.536 61.300 0.255 0.000 1.404 102 I CB -0.860 37.330 38.000 0.317 0.000 1.075 102 I HN 0.757 nan 8.210 nan 0.000 0.433 103 H N 1.234 120.423 119.070 0.199 0.000 2.546 103 H HA 0.000 4.552 4.556 -0.006 0.000 0.277 103 H C 1.866 177.235 175.328 0.069 0.000 1.004 103 H CA 1.434 57.553 56.048 0.119 0.000 1.231 103 H CB -0.932 28.863 29.762 0.055 0.000 1.382 103 H HN 0.583 nan 8.280 nan 0.000 0.580 104 T N -2.008 112.280 114.554 -0.443 0.000 3.069 104 T HA 0.169 4.515 4.350 -0.006 0.000 0.252 104 T C 0.598 175.256 174.700 -0.071 0.000 1.053 104 T CA -0.599 61.317 62.100 -0.307 0.000 0.964 104 T CB 0.469 69.098 68.868 -0.399 0.000 1.005 104 T HN 0.012 nan 8.240 nan 0.000 0.532 105 K N 1.330 121.757 120.400 0.045 0.000 2.095 105 K HA 0.502 4.818 4.320 -0.006 0.000 0.252 105 K C -0.402 176.344 176.600 0.244 0.000 0.977 105 K CA -0.773 55.563 56.287 0.082 0.000 0.900 105 K CB 1.692 34.182 32.500 -0.017 0.000 1.060 105 K HN 0.239 nan 8.250 nan 0.000 0.449 106 L N 2.266 123.599 121.223 0.182 0.000 2.278 106 L HA 0.202 4.538 4.340 -0.006 0.000 0.287 106 L C -0.495 176.573 176.870 0.330 0.000 1.072 106 L CA -0.621 54.376 54.840 0.262 0.000 0.819 106 L CB 0.133 42.299 42.059 0.179 0.000 1.176 106 L HN 0.329 nan 8.230 nan 0.000 0.435 107 W N 2.043 123.431 121.300 0.148 0.000 2.375 107 W HA 0.430 5.087 4.660 -0.005 0.000 0.336 107 W C 0.718 177.417 176.519 0.300 0.000 1.160 107 W CA -0.886 56.584 57.345 0.208 0.000 1.266 107 W CB 0.962 30.579 29.460 0.262 0.000 1.195 107 W HN 0.410 nan 8.180 nan 0.000 0.599 108 T N -0.128 114.686 114.554 0.433 0.000 2.874 108 T HA 0.676 5.023 4.350 -0.006 0.000 0.281 108 T C -0.951 173.988 174.700 0.399 0.000 0.994 108 T CA -0.300 61.978 62.100 0.297 0.000 1.015 108 T CB 1.073 70.008 68.868 0.113 0.000 1.028 108 T HN 0.447 nan 8.240 nan 0.000 0.523 109 Y N -2.182 118.174 120.300 0.094 0.000 2.624 109 Y HA 0.781 5.327 4.550 -0.006 0.000 0.334 109 Y C -1.258 174.579 175.900 -0.105 0.000 1.155 109 Y CA -1.274 56.772 58.100 -0.090 0.000 1.046 109 Y CB 1.352 39.582 38.460 -0.383 0.000 1.316 109 Y HN 0.752 nan 8.280 nan 0.000 0.457 110 E N 1.438 121.625 120.200 -0.022 0.000 2.314 110 E HA 0.603 4.950 4.350 -0.006 0.000 0.272 110 E C -1.726 174.880 176.600 0.010 0.000 0.884 110 E CA -1.258 55.112 56.400 -0.050 0.000 0.753 110 E CB 3.381 33.047 29.700 -0.057 0.000 1.213 110 E HN 0.529 nan 8.360 nan 0.000 0.432 111 V N 2.045 121.977 119.914 0.031 0.000 2.398 111 V HA 0.360 4.476 4.120 -0.006 0.000 0.286 111 V C -0.264 175.833 176.094 0.004 0.000 1.026 111 V CA -0.358 61.954 62.300 0.020 0.000 0.868 111 V CB 1.746 33.608 31.823 0.065 0.000 0.982 111 V HN 0.672 nan 8.190 nan 0.000 0.443 112 T N 3.390 117.941 114.554 -0.005 0.000 2.791 112 T HA 0.260 4.606 4.350 -0.006 0.000 0.288 112 T C -0.684 174.021 174.700 0.008 0.000 0.999 112 T CA -0.333 61.767 62.100 -0.001 0.000 0.952 112 T CB 0.982 69.846 68.868 -0.007 0.000 0.938 112 T HN 0.722 nan 8.240 nan 0.000 0.444 113 D N 3.399 123.805 120.400 0.011 0.000 2.347 113 D HA 0.241 4.878 4.640 -0.006 0.000 0.235 113 D C 0.467 176.772 176.300 0.009 0.000 1.149 113 D CA -0.501 53.508 54.000 0.015 0.000 0.850 113 D CB 0.734 41.545 40.800 0.019 0.000 1.061 113 D HN 0.429 nan 8.370 nan 0.000 0.487 114 L N 3.108 124.336 121.223 0.008 0.000 2.769 114 L HA 0.336 4.672 4.340 -0.006 0.000 0.240 114 L C 1.750 178.619 176.870 -0.001 0.000 1.163 114 L CA 0.016 54.856 54.840 0.000 0.000 0.962 114 L CB -0.016 42.040 42.059 -0.004 0.000 1.258 114 L HN 0.711 nan 8.230 nan 0.000 0.513 115 G N 1.110 109.912 108.800 0.004 0.000 4.951 115 G HA2 -0.429 3.528 3.960 -0.006 0.000 0.295 115 G HA3 -0.429 3.528 3.960 -0.006 0.000 0.295 115 G C 1.016 175.913 174.900 -0.006 0.000 1.540 115 G CA 0.444 45.544 45.100 0.000 0.000 1.044 115 G HN 0.320 nan 8.290 nan 0.000 0.731 116 A N 1.097 123.908 122.820 -0.015 0.000 2.167 116 A HA 0.514 4.830 4.320 -0.006 0.000 0.214 116 A C 0.951 178.510 177.584 -0.041 0.000 1.151 116 A CA 2.215 54.233 52.037 -0.031 0.000 0.735 116 A CB -0.118 18.862 19.000 -0.033 0.000 0.802 116 A HN 0.899 nan 8.150 nan 0.000 0.467 117 E N -0.814 119.375 120.200 -0.019 0.000 2.331 117 E HA 0.546 4.893 4.350 -0.006 0.000 0.275 117 E C -2.003 174.611 176.600 0.024 0.000 0.895 117 E CA -0.543 55.854 56.400 -0.004 0.000 0.753 117 E CB 2.267 31.963 29.700 -0.008 0.000 1.216 117 E HN -0.058 nan 8.360 nan 0.000 0.434 118 V N 3.758 123.709 119.914 0.061 0.000 2.487 118 V HA 0.333 4.449 4.120 -0.006 0.000 0.298 118 V C -0.696 175.439 176.094 0.068 0.000 1.028 118 V CA -0.676 61.663 62.300 0.066 0.000 0.860 118 V CB 1.760 33.639 31.823 0.093 0.000 0.991 118 V HN 0.694 nan 8.190 nan 0.000 0.427 119 Q N 2.944 122.759 119.800 0.024 0.000 2.309 119 Q HA 0.730 5.066 4.340 -0.006 0.000 0.264 119 Q C -1.310 174.652 176.000 -0.065 0.000 1.008 119 Q CA -0.785 55.014 55.803 -0.006 0.000 0.853 119 Q CB 2.932 31.662 28.738 -0.013 0.000 1.314 119 Q HN 0.558 nan 8.270 nan 0.000 0.448 120 V N 2.352 122.178 119.914 -0.146 0.000 2.349 120 V HA 0.289 4.405 4.120 -0.006 0.000 0.284 120 V C -0.497 175.358 176.094 -0.398 0.000 1.014 120 V CA -0.741 61.367 62.300 -0.319 0.000 0.826 120 V CB 1.179 32.725 31.823 -0.461 0.000 1.009 120 V HN 0.605 nan 8.190 nan 0.000 0.431 121 K N 4.936 125.152 120.400 -0.307 0.000 2.264 121 K HA 0.550 4.867 4.320 -0.006 0.000 0.277 121 K C -1.233 175.250 176.600 -0.195 0.000 1.067 121 K CA -0.377 55.805 56.287 -0.175 0.000 0.900 121 K CB 0.486 32.960 32.500 -0.043 0.000 1.124 121 K HN 0.446 nan 8.250 nan 0.000 0.469 122 F N 1.680 121.697 119.950 0.111 0.000 2.404 122 F HA 0.331 4.854 4.527 -0.006 0.000 0.339 122 F C 0.423 176.502 175.800 0.465 0.000 1.105 122 F CA -0.422 57.738 58.000 0.266 0.000 1.087 122 F CB 1.975 41.014 39.000 0.064 0.000 1.143 122 F HN 0.333 nan 8.300 nan 0.000 0.491 123 S N 3.217 119.332 115.700 0.691 0.000 2.568 123 S HA 0.855 5.321 4.470 -0.006 0.000 0.293 123 S C -1.515 173.192 174.600 0.178 0.000 1.089 123 S CA -0.627 57.844 58.200 0.451 0.000 0.945 123 S CB 2.132 65.457 63.200 0.209 0.000 1.077 123 S HN 0.509 nan 8.310 nan 0.000 0.485 124 L N 1.904 123.033 121.223 -0.157 0.000 2.612 124 L HA 0.635 4.971 4.340 -0.006 0.000 0.256 124 L C -1.863 174.812 176.870 -0.324 0.000 0.949 124 L CA -0.399 54.144 54.840 -0.494 0.000 0.867 124 L CB 1.777 42.977 42.059 -1.432 0.000 1.417 124 L HN 0.482 nan 8.230 nan 0.000 0.414 125 V N 2.440 122.199 119.914 -0.259 0.000 2.417 125 V HA 0.570 4.686 4.120 -0.006 0.000 0.291 125 V C -0.096 175.894 176.094 -0.172 0.000 1.024 125 V CA -0.448 61.749 62.300 -0.173 0.000 0.861 125 V CB 1.734 33.490 31.823 -0.112 0.000 0.985 125 V HN 0.773 nan 8.190 nan 0.000 0.436 126 S N 4.918 120.533 115.700 -0.143 0.000 2.411 126 S HA 0.363 4.829 4.470 -0.006 0.000 0.294 126 S C 0.136 174.697 174.600 -0.065 0.000 1.115 126 S CA -0.717 57.420 58.200 -0.106 0.000 1.071 126 S CB -0.184 62.961 63.200 -0.092 0.000 0.967 126 S HN 0.809 nan 8.310 nan 0.000 0.488 127 N N 3.482 122.155 118.700 -0.046 0.000 2.416 127 N HA 0.085 4.821 4.740 -0.006 0.000 0.246 127 N C -0.406 175.105 175.510 0.001 0.000 1.260 127 N CA -0.089 52.947 53.050 -0.024 0.000 0.897 127 N CB 0.286 38.763 38.487 -0.016 0.000 1.110 127 N HN 0.679 nan 8.380 nan 0.000 0.439 128 D N -0.116 120.285 120.400 0.002 0.000 2.493 128 D HA 0.216 4.852 4.640 -0.006 0.000 0.240 128 D C 1.219 177.541 176.300 0.037 0.000 1.142 128 D CA 1.569 55.580 54.000 0.017 0.000 0.872 128 D CB 0.056 40.863 40.800 0.011 0.000 1.173 128 D HN 0.677 nan 8.370 nan 0.000 0.467 129 G N 2.569 111.405 108.800 0.059 0.000 2.225 129 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.254 129 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.254 129 G C 0.616 175.573 174.900 0.094 0.000 0.988 129 G CA 0.368 45.511 45.100 0.073 0.000 0.625 129 G HN 0.722 nan 8.290 nan 0.000 0.527 130 T N 1.879 116.493 114.554 0.101 0.000 2.778 130 T HA 0.311 4.658 4.350 -0.006 0.000 0.282 130 T C 1.066 175.894 174.700 0.214 0.000 0.983 130 T CA 1.017 63.185 62.100 0.113 0.000 1.193 130 T CB 0.182 69.093 68.868 0.071 0.000 0.938 130 T HN 0.607 nan 8.240 nan 0.000 0.523 131 N N 1.968 120.769 118.700 0.167 0.000 2.708 131 N HA -0.245 4.491 4.740 -0.006 0.000 0.251 131 N C 1.158 176.738 175.510 0.116 0.000 1.123 131 N CA 1.893 55.062 53.050 0.197 0.000 0.739 131 N CB -1.359 37.314 38.487 0.310 0.000 1.113 131 N HN 1.156 nan 8.380 nan 0.000 0.561 132 G N -2.676 106.167 108.800 0.071 0.000 2.213 132 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.236 132 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.236 132 G C -0.090 174.753 174.900 -0.095 0.000 0.991 132 G CA 0.206 45.290 45.100 -0.027 0.000 0.629 132 G HN 0.414 nan 8.290 nan 0.000 0.517 133 Y N 2.077 122.376 120.300 -0.001 0.000 2.436 133 Y HA 0.463 5.010 4.550 -0.005 0.000 0.336 133 Y C -1.759 174.092 175.900 -0.083 0.000 1.049 133 Y CA -1.941 56.126 58.100 -0.055 0.000 1.294 133 Y CB 0.758 39.209 38.460 -0.014 0.000 1.179 133 Y HN 0.011 nan 8.280 nan 0.000 0.520 134 P HA 0.235 nan 4.420 nan 0.000 0.271 134 P C 0.217 177.512 177.300 -0.008 0.000 1.218 134 P CA 0.199 63.260 63.100 -0.066 0.000 0.780 134 P CB 1.218 32.795 31.700 -0.206 0.000 0.901 135 G N 1.420 110.215 108.800 -0.007 0.000 2.694 135 G HA2 0.420 4.377 3.960 -0.006 0.000 0.246 135 G HA3 0.420 4.377 3.960 -0.006 0.000 0.246 135 G C -1.215 173.672 174.900 -0.021 0.000 1.205 135 G CA -0.795 44.293 45.100 -0.021 0.000 0.891 135 G HN 0.545 nan 8.290 nan 0.000 0.515 136 K N -0.448 119.935 120.400 -0.028 0.000 2.219 136 K HA 0.566 4.882 4.320 -0.006 0.000 0.258 136 K C -0.610 175.947 176.600 -0.071 0.000 1.008 136 K CA -0.153 56.108 56.287 -0.042 0.000 0.928 136 K CB 1.231 33.706 32.500 -0.042 0.000 0.983 136 K HN 0.314 nan 8.250 nan 0.000 0.484 137 I N 1.945 122.458 120.570 -0.094 0.000 2.389 137 I HA 0.146 4.313 4.170 -0.006 0.000 0.288 137 I C -0.486 175.541 176.117 -0.151 0.000 0.999 137 I CA -0.796 60.411 61.300 -0.155 0.000 1.129 137 I CB 1.729 39.603 38.000 -0.209 0.000 1.288 137 I HN 0.644 nan 8.210 nan 0.000 0.444 138 E N 7.806 127.921 120.200 -0.143 0.000 2.089 138 E HA 0.468 4.814 4.350 -0.006 0.000 0.284 138 E C -0.826 175.716 176.600 -0.097 0.000 1.023 138 E CA -0.312 56.027 56.400 -0.101 0.000 0.819 138 E CB 1.256 30.919 29.700 -0.062 0.000 1.076 138 E HN 0.496 nan 8.360 nan 0.000 0.396 139 M N 1.628 121.196 119.600 -0.054 0.000 2.578 139 M HA 0.409 4.885 4.480 -0.006 0.000 0.321 139 M C -0.185 176.248 176.300 0.221 0.000 1.182 139 M CA -0.841 54.502 55.300 0.072 0.000 0.965 139 M CB 2.155 34.866 32.600 0.185 0.000 1.694 139 M HN 0.393 nan 8.290 nan 0.000 0.461 140 S N 0.910 116.790 115.700 0.300 0.000 2.546 140 S HA 0.773 5.240 4.470 -0.006 0.000 0.272 140 S C -1.440 173.314 174.600 0.257 0.000 1.140 140 S CA -0.751 57.648 58.200 0.331 0.000 0.920 140 S CB 1.725 65.045 63.200 0.199 0.000 1.083 140 S HN 0.483 nan 8.310 nan 0.000 0.476 141 V N 3.085 123.121 119.914 0.203 0.000 2.443 141 V HA 0.553 4.669 4.120 -0.006 0.000 0.293 141 V C -0.318 175.722 176.094 -0.091 0.000 1.021 141 V CA -0.460 61.771 62.300 -0.116 0.000 0.848 141 V CB 1.747 33.373 31.823 -0.328 0.000 0.998 141 V HN 1.018 nan 8.190 nan 0.000 0.424 142 T N 4.645 119.078 114.554 -0.200 0.000 2.756 142 T HA 0.469 4.815 4.350 -0.006 0.000 0.290 142 T C -0.447 174.090 174.700 -0.271 0.000 0.985 142 T CA -0.353 61.665 62.100 -0.137 0.000 0.955 142 T CB 0.208 69.065 68.868 -0.020 0.000 0.930 142 T HN 0.569 nan 8.240 nan 0.000 0.451 143 H N 2.106 121.096 119.070 -0.132 0.000 2.467 143 H HA 0.604 5.157 4.556 -0.006 0.000 0.326 143 H C 0.161 175.414 175.328 -0.126 0.000 1.094 143 H CA -0.377 55.566 56.048 -0.175 0.000 1.253 143 H CB 1.650 30.922 29.762 -0.816 0.000 1.439 143 H HN 0.723 nan 8.280 nan 0.000 0.479 144 S N 2.929 118.777 115.700 0.246 0.000 2.588 144 S HA 0.631 5.097 4.470 -0.006 0.000 0.275 144 S C -1.344 173.535 174.600 0.465 0.000 1.130 144 S CA -0.844 57.499 58.200 0.238 0.000 0.855 144 S CB 2.463 65.738 63.200 0.125 0.000 1.116 144 S HN 0.341 nan 8.310 nan 0.000 0.472 145 F N 2.034 122.088 119.950 0.174 0.000 2.569 145 F HA 0.678 5.202 4.527 -0.006 0.000 0.312 145 F C -1.287 174.580 175.800 0.111 0.000 1.109 145 F CA -0.932 57.168 58.000 0.167 0.000 0.919 145 F CB 1.989 41.068 39.000 0.131 0.000 1.211 145 F HN 0.979 nan 8.300 nan 0.000 0.446 146 D N 1.690 121.870 120.400 -0.367 0.000 2.687 146 D HA 0.270 4.907 4.640 -0.006 0.000 0.264 146 D C -0.049 175.952 176.300 -0.498 0.000 1.091 146 D CA -0.466 53.345 54.000 -0.314 0.000 1.123 146 D CB 0.594 41.312 40.800 -0.137 0.000 1.407 146 D HN 0.301 nan 8.370 nan 0.000 0.591 147 D N -0.846 119.401 120.400 -0.254 0.000 2.350 147 D HA -0.051 4.586 4.640 -0.006 0.000 0.216 147 D C 0.202 176.403 176.300 -0.165 0.000 0.968 147 D CA 0.729 54.611 54.000 -0.197 0.000 0.894 147 D CB 0.009 40.749 40.800 -0.100 0.000 0.909 147 D HN 0.376 nan 8.370 nan 0.000 0.520 148 D N 0.482 120.786 120.400 -0.161 0.000 2.328 148 D HA -0.006 4.630 4.640 -0.006 0.000 0.221 148 D C 0.109 176.360 176.300 -0.082 0.000 1.072 148 D CA -0.054 53.894 54.000 -0.088 0.000 0.850 148 D CB 0.198 40.970 40.800 -0.046 0.000 0.922 148 D HN 0.010 nan 8.370 nan 0.000 0.516 149 N N 1.134 119.725 118.700 -0.181 0.000 2.747 149 N HA -0.166 4.570 4.740 -0.006 0.000 0.249 149 N C -0.543 175.159 175.510 0.320 0.000 1.107 149 N CA 0.715 53.786 53.050 0.034 0.000 0.707 149 N CB -1.129 37.444 38.487 0.144 0.000 1.054 149 N HN 0.392 nan 8.380 nan 0.000 0.555 150 K N 0.061 120.563 120.400 0.170 0.000 2.213 150 K HA 0.263 4.579 4.320 -0.006 0.000 0.270 150 K C -0.182 176.739 176.600 0.535 0.000 1.002 150 K CA -0.611 55.863 56.287 0.312 0.000 0.868 150 K CB 1.232 33.799 32.500 0.111 0.000 1.093 150 K HN 0.145 nan 8.250 nan 0.000 0.454 151 W N 5.744 127.273 121.300 0.382 0.000 2.314 151 W HA 0.320 4.976 4.660 -0.006 0.000 0.310 151 W C -0.883 175.782 176.519 0.244 0.000 1.075 151 W CA -1.161 56.341 57.345 0.262 0.000 1.253 151 W CB 0.556 29.885 29.460 -0.218 0.000 1.238 151 W HN 0.412 nan 8.180 nan 0.000 0.440 152 K N 6.932 127.445 120.400 0.188 0.000 2.259 152 K HA 0.639 4.956 4.320 -0.006 0.000 0.252 152 K C -1.301 175.230 176.600 -0.115 0.000 0.936 152 K CA -0.677 55.568 56.287 -0.071 0.000 0.810 152 K CB 1.223 33.723 32.500 -0.001 0.000 1.143 152 K HN 0.557 nan 8.250 nan 0.000 0.427 153 I N 3.318 123.740 120.570 -0.246 0.000 2.389 153 I HA 0.257 4.423 4.170 -0.006 0.000 0.288 153 I C -0.911 175.077 176.117 -0.214 0.000 0.999 153 I CA -0.951 60.146 61.300 -0.338 0.000 1.129 153 I CB 1.443 39.206 38.000 -0.396 0.000 1.288 153 I HN 0.626 nan 8.210 nan 0.000 0.444 154 H N 6.041 124.882 119.070 -0.382 0.000 2.589 154 H HA 0.514 5.067 4.556 -0.006 0.000 0.335 154 H C -1.734 173.460 175.328 -0.222 0.000 1.019 154 H CA -0.565 55.372 56.048 -0.184 0.000 1.213 154 H CB 0.934 30.639 29.762 -0.095 0.000 1.472 154 H HN 0.351 nan 8.280 nan 0.000 0.508 155 Y N 2.599 122.665 120.300 -0.390 0.000 2.361 155 Y HA 0.432 4.979 4.550 -0.006 0.000 0.332 155 Y C 0.133 175.918 175.900 -0.191 0.000 1.101 155 Y CA -0.571 57.459 58.100 -0.118 0.000 1.137 155 Y CB 1.525 40.114 38.460 0.215 0.000 1.207 155 Y HN 0.572 nan 8.280 nan 0.000 0.463 156 E N 1.479 121.784 120.200 0.174 0.000 2.331 156 E HA 0.847 5.194 4.350 -0.006 0.000 0.275 156 E C -1.497 175.205 176.600 0.170 0.000 0.895 156 E CA -1.199 55.292 56.400 0.152 0.000 0.753 156 E CB 2.535 32.271 29.700 0.061 0.000 1.216 156 E HN 0.646 nan 8.360 nan 0.000 0.434 157 A N 2.572 125.449 122.820 0.096 0.000 2.589 157 A HA 0.694 5.011 4.320 -0.006 0.000 0.296 157 A C -1.729 175.769 177.584 -0.142 0.000 1.062 157 A CA -0.591 51.343 52.037 -0.171 0.000 0.686 157 A CB 1.299 19.823 19.000 -0.793 0.000 1.282 157 A HN 0.417 nan 8.150 nan 0.000 0.404 158 I N 1.133 121.596 120.570 -0.179 0.000 2.607 158 I HA 0.507 4.673 4.170 -0.006 0.000 0.290 158 I C -0.062 175.966 176.117 -0.149 0.000 1.129 158 I CA -0.209 61.019 61.300 -0.120 0.000 1.042 158 I CB 1.742 39.707 38.000 -0.059 0.000 1.242 158 I HN 0.639 nan 8.210 nan 0.000 0.421 159 S N 3.169 118.794 115.700 -0.124 0.000 2.532 159 S HA 0.405 4.872 4.470 -0.006 0.000 0.301 159 S C 0.383 174.948 174.600 -0.060 0.000 1.083 159 S CA -0.392 57.744 58.200 -0.105 0.000 1.025 159 S CB 1.419 64.555 63.200 -0.107 0.000 1.056 159 S HN 0.536 nan 8.310 nan 0.000 0.494 160 D N 2.175 122.546 120.400 -0.049 0.000 2.277 160 D HA 0.198 4.834 4.640 -0.006 0.000 0.208 160 D C 0.058 176.346 176.300 -0.020 0.000 0.962 160 D CA 1.155 55.137 54.000 -0.029 0.000 0.865 160 D CB 0.287 41.073 40.800 -0.024 0.000 0.939 160 D HN 0.425 nan 8.370 nan 0.000 0.510 161 K N 0.338 120.722 120.400 -0.026 0.000 2.443 161 K HA 0.236 4.552 4.320 -0.006 0.000 0.251 161 K C -1.149 175.435 176.600 -0.027 0.000 0.972 161 K CA -0.886 55.389 56.287 -0.019 0.000 0.833 161 K CB 1.923 34.410 32.500 -0.020 0.000 1.317 161 K HN -0.224 nan 8.250 nan 0.000 0.441 162 D N 1.409 121.799 120.400 -0.016 0.000 2.458 162 D HA 0.080 4.716 4.640 -0.006 0.000 0.243 162 D C 0.102 176.368 176.300 -0.056 0.000 1.146 162 D CA 0.798 54.788 54.000 -0.016 0.000 0.877 162 D CB 1.315 42.120 40.800 0.009 0.000 1.176 162 D HN 0.396 nan 8.370 nan 0.000 0.461 163 T N -0.077 114.456 114.554 -0.035 0.000 2.587 163 T HA 0.606 4.952 4.350 -0.006 0.000 0.282 163 T C -1.431 173.286 174.700 0.030 0.000 1.018 163 T CA -0.494 61.581 62.100 -0.042 0.000 1.120 163 T CB 0.781 69.644 68.868 -0.008 0.000 1.538 163 T HN 0.144 nan 8.240 nan 0.000 0.480 164 V N 0.284 120.263 119.914 0.108 0.000 2.735 164 V HA 0.955 5.071 4.120 -0.006 0.000 0.310 164 V C -1.438 174.793 176.094 0.228 0.000 1.061 164 V CA -0.871 61.516 62.300 0.146 0.000 0.913 164 V CB 1.516 33.418 31.823 0.131 0.000 1.005 164 V HN 0.774 nan 8.190 nan 0.000 0.428 165 F N 3.367 123.275 119.950 -0.070 0.000 2.605 165 F HA 0.743 5.266 4.527 -0.007 0.000 0.320 165 F C -0.601 175.040 175.800 -0.265 0.000 1.159 165 F CA -0.371 57.490 58.000 -0.231 0.000 0.999 165 F CB 2.133 40.907 39.000 -0.377 0.000 1.258 165 F HN 0.799 nan 8.300 nan 0.000 0.464 166 N N 6.338 124.633 118.700 -0.674 0.000 2.926 166 N HA 0.265 5.001 4.740 -0.006 0.000 0.201 166 N C -3.304 171.905 175.510 -0.501 0.000 1.419 166 N CA -1.028 51.769 53.050 -0.422 0.000 0.838 166 N CB 1.469 39.870 38.487 -0.145 0.000 1.534 166 N HN 0.152 nan 8.380 nan 0.000 0.569 167 P HA 0.401 nan 4.420 nan 0.000 0.279 167 P C -0.421 176.594 177.300 -0.475 0.000 1.276 167 P CA -0.120 62.619 63.100 -0.601 0.000 0.801 167 P CB 1.844 33.123 31.700 -0.702 0.000 1.127 168 T N -1.875 112.515 114.554 -0.273 0.000 2.731 168 T HA 0.641 4.987 4.350 -0.006 0.000 0.300 168 T C -1.120 173.644 174.700 0.107 0.000 1.283 168 T CA -0.655 61.368 62.100 -0.128 0.000 1.005 168 T CB 0.872 69.696 68.868 -0.073 0.000 1.420 168 T HN 0.478 nan 8.240 nan 0.000 0.503 169 G N 0.526 109.454 108.800 0.214 0.000 2.417 169 G HA2 0.460 4.416 3.960 -0.006 0.000 0.320 169 G HA3 0.460 4.416 3.960 -0.006 0.000 0.320 169 G C -0.319 174.682 174.900 0.168 0.000 1.204 169 G CA -0.187 45.076 45.100 0.272 0.000 0.923 169 G HN 0.747 nan 8.290 nan 0.000 0.466 170 H N 3.057 122.157 119.070 0.050 0.000 2.550 170 H HA 0.203 4.755 4.556 -0.006 0.000 0.304 170 H C 0.758 176.027 175.328 -0.099 0.000 1.086 170 H CA -0.221 55.791 56.048 -0.060 0.000 1.089 170 H CB 0.423 30.141 29.762 -0.073 0.000 1.528 170 H HN 0.302 nan 8.280 nan 0.000 0.539 171 V N 1.245 121.172 119.914 0.023 0.000 2.963 171 V HA 0.004 4.121 4.120 -0.006 0.000 0.306 171 V C -0.795 175.146 176.094 -0.255 0.000 1.077 171 V CA 0.194 62.447 62.300 -0.079 0.000 1.124 171 V CB 0.544 32.285 31.823 -0.136 0.000 0.987 171 V HN 0.274 nan 8.190 nan 0.000 0.487 172 Y N 5.184 125.357 120.300 -0.213 0.000 2.350 172 Y HA 0.570 5.116 4.550 -0.006 0.000 0.338 172 Y C -0.202 175.514 175.900 -0.307 0.000 0.961 172 Y CA -0.375 57.625 58.100 -0.166 0.000 1.100 172 Y CB 1.683 40.091 38.460 -0.086 0.000 1.179 172 Y HN 0.578 nan 8.280 nan 0.000 0.454 173 F N 2.202 122.246 119.950 0.157 0.000 2.399 173 F HA 0.443 4.966 4.527 -0.006 0.000 0.328 173 F C 0.259 176.112 175.800 0.089 0.000 1.084 173 F CA -0.653 57.438 58.000 0.152 0.000 1.053 173 F CB 1.269 40.405 39.000 0.228 0.000 1.209 173 F HN 0.422 nan 8.300 nan 0.000 0.502 174 N N 2.440 121.337 118.700 0.329 0.000 2.969 174 N HA 0.129 4.865 4.740 -0.006 0.000 0.230 174 N C -0.200 175.497 175.510 0.313 0.000 1.397 174 N CA -0.103 53.091 53.050 0.241 0.000 0.762 174 N CB 0.417 38.931 38.487 0.045 0.000 1.495 174 N HN 0.612 nan 8.380 nan 0.000 0.583 175 L N 0.784 122.321 121.223 0.523 0.000 2.549 175 L HA -0.028 4.308 4.340 -0.006 0.000 0.230 175 L C 1.447 178.375 176.870 0.097 0.000 1.162 175 L CA 0.498 55.434 54.840 0.160 0.000 0.834 175 L CB -0.235 41.731 42.059 -0.156 0.000 0.947 175 L HN 0.397 nan 8.230 nan 0.000 0.452 176 N N 0.879 119.708 118.700 0.214 0.000 2.396 176 N HA -0.075 4.662 4.740 -0.006 0.000 0.180 176 N C 1.624 177.200 175.510 0.110 0.000 1.028 176 N CA 1.176 54.314 53.050 0.147 0.000 0.893 176 N CB 0.178 38.767 38.487 0.169 0.000 0.967 176 N HN 0.450 nan 8.380 nan 0.000 0.440 177 G N 0.940 109.816 108.800 0.127 0.000 2.148 177 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.254 177 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.254 177 G C -0.367 174.638 174.900 0.175 0.000 0.981 177 G CA 0.494 45.686 45.100 0.153 0.000 0.670 177 G HN 0.483 nan 8.290 nan 0.000 0.528 178 D N -1.021 119.450 120.400 0.117 0.000 2.890 178 D HA 0.626 5.263 4.640 -0.006 0.000 0.233 178 D C 0.971 177.291 176.300 0.034 0.000 1.306 178 D CA 0.336 54.396 54.000 0.099 0.000 0.929 178 D CB 0.992 41.850 40.800 0.097 0.000 1.512 178 D HN 0.461 nan 8.370 nan 0.000 0.568 179 A N 2.474 125.285 122.820 -0.016 0.000 2.125 179 A HA -0.083 4.234 4.320 -0.006 0.000 0.219 179 A C 1.688 179.254 177.584 -0.030 0.000 1.156 179 A CA 1.618 53.594 52.037 -0.101 0.000 0.671 179 A CB -0.283 18.602 19.000 -0.192 0.000 0.794 179 A HN 0.535 nan 8.150 nan 0.000 0.459 180 S N -0.740 114.973 115.700 0.020 0.000 2.631 180 S HA 0.140 4.607 4.470 -0.006 0.000 0.217 180 S C 0.145 174.762 174.600 0.029 0.000 0.958 180 S CA -0.215 58.002 58.200 0.029 0.000 0.920 180 S CB -0.121 63.105 63.200 0.045 0.000 0.776 180 S HN 0.566 nan 8.310 nan 0.000 0.517 181 E N 1.975 122.192 120.200 0.029 0.000 2.165 181 E HA 0.364 4.710 4.350 -0.006 0.000 0.266 181 E C -0.802 175.811 176.600 0.022 0.000 0.889 181 E CA -0.436 55.991 56.400 0.044 0.000 0.756 181 E CB 1.723 31.467 29.700 0.074 0.000 1.131 181 E HN 0.283 nan 8.360 nan 0.000 0.411 182 S N 1.634 117.345 115.700 0.017 0.000 2.568 182 S HA -0.023 4.443 4.470 -0.006 0.000 0.282 182 S C 1.151 175.740 174.600 -0.018 0.000 1.338 182 S CA -0.494 57.697 58.200 -0.014 0.000 1.045 182 S CB 0.759 63.966 63.200 0.011 0.000 0.873 182 S HN 0.470 nan 8.310 nan 0.000 0.516 183 V N 2.648 122.499 119.914 -0.104 0.000 3.630 183 V HA 0.140 4.257 4.120 -0.006 0.000 0.273 183 V C 1.648 177.706 176.094 -0.060 0.000 1.248 183 V CA 1.133 63.222 62.300 -0.351 0.000 1.170 183 V CB -1.369 30.082 31.823 -0.619 0.000 0.899 183 V HN 0.980 nan 8.190 nan 0.000 0.457 184 E N 2.681 122.975 120.200 0.157 0.000 2.401 184 E HA -0.250 4.097 4.350 -0.006 0.000 0.199 184 E C 1.503 178.002 176.600 -0.168 0.000 1.023 184 E CA 1.438 57.956 56.400 0.198 0.000 0.859 184 E CB -0.545 29.348 29.700 0.320 0.000 0.780 184 E HN 0.784 nan 8.360 nan 0.000 0.523 185 N N 0.474 119.073 118.700 -0.169 0.000 2.322 185 N HA -0.042 4.695 4.740 -0.006 0.000 0.194 185 N C -0.522 175.039 175.510 0.085 0.000 1.126 185 N CA 0.011 52.828 53.050 -0.389 0.000 0.845 185 N CB -0.174 38.210 38.487 -0.170 0.000 0.976 185 N HN 0.135 nan 8.380 nan 0.000 0.475 186 H N -0.097 118.937 119.070 -0.059 0.000 2.482 186 H HA 0.635 5.187 4.556 -0.006 0.000 0.344 186 H C 0.550 175.885 175.328 0.012 0.000 1.151 186 H CA -0.384 55.658 56.048 -0.010 0.000 1.300 186 H CB 1.212 30.946 29.762 -0.048 0.000 1.494 186 H HN 0.222 nan 8.280 nan 0.000 0.542 187 G N 1.084 109.939 108.800 0.091 0.000 2.367 187 G HA2 0.456 4.412 3.960 -0.006 0.000 0.314 187 G HA3 0.456 4.412 3.960 -0.006 0.000 0.314 187 G C -1.204 173.690 174.900 -0.011 0.000 1.130 187 G CA -0.400 44.766 45.100 0.109 0.000 0.864 187 G HN 0.473 nan 8.290 nan 0.000 0.486 188 L N 1.793 123.021 121.223 0.008 0.000 2.381 188 L HA 0.699 5.036 4.340 -0.006 0.000 0.274 188 L C -0.165 176.715 176.870 0.016 0.000 0.988 188 L CA -0.926 53.848 54.840 -0.110 0.000 0.824 188 L CB 1.871 43.644 42.059 -0.477 0.000 1.263 188 L HN 0.547 nan 8.230 nan 0.000 0.410 189 R N 5.183 125.647 120.500 -0.059 0.000 2.480 189 R HA 0.733 5.069 4.340 -0.006 0.000 0.306 189 R C -2.238 174.013 176.300 -0.081 0.000 0.958 189 R CA -0.754 55.336 56.100 -0.017 0.000 0.861 189 R CB 1.563 31.836 30.300 -0.044 0.000 1.171 189 R HN 0.687 nan 8.270 nan 0.000 0.445 190 L N 3.753 124.963 121.223 -0.021 0.000 2.476 190 L HA 0.488 4.825 4.340 -0.006 0.000 0.269 190 L C -0.862 176.000 176.870 -0.013 0.000 0.965 190 L CA -0.057 54.744 54.840 -0.066 0.000 0.845 190 L CB 2.007 43.991 42.059 -0.125 0.000 1.259 190 L HN 0.770 nan 8.230 nan 0.000 0.403 191 A N 4.577 127.375 122.820 -0.037 0.000 3.051 191 A HA 0.722 5.038 4.320 -0.006 0.000 0.257 191 A C 0.253 177.858 177.584 0.035 0.000 1.785 191 A CA 0.486 52.518 52.037 -0.009 0.000 1.420 191 A CB -1.047 17.931 19.000 -0.037 0.000 1.063 191 A HN 1.033 nan 8.150 nan 0.000 0.630 192 A N -0.355 122.513 122.820 0.080 0.000 2.398 192 A HA 0.641 4.958 4.320 -0.006 0.000 0.301 192 A C 0.606 178.278 177.584 0.146 0.000 1.041 192 A CA -0.231 51.891 52.037 0.142 0.000 0.711 192 A CB 1.087 20.243 19.000 0.260 0.000 1.240 192 A HN 0.321 nan 8.150 nan 0.000 0.420 193 S N 0.632 116.399 115.700 0.112 0.000 2.511 193 S HA 0.195 4.661 4.470 -0.006 0.000 0.214 193 S C 0.773 175.424 174.600 0.085 0.000 0.997 193 S CA 0.387 58.634 58.200 0.078 0.000 0.908 193 S CB 0.089 63.318 63.200 0.050 0.000 0.803 193 S HN 0.716 nan 8.310 nan 0.000 0.504 194 R N 0.095 120.668 120.500 0.121 0.000 2.837 194 R HA 0.665 5.002 4.340 -0.006 0.000 0.271 194 R C -1.106 175.292 176.300 0.164 0.000 0.993 194 R CA -0.792 55.384 56.100 0.126 0.000 0.931 194 R CB 1.816 32.172 30.300 0.093 0.000 1.206 194 R HN 0.309 nan 8.270 nan 0.000 0.474 195 F N -1.623 118.225 119.950 -0.170 0.000 2.664 195 F HA 0.730 5.254 4.527 -0.005 0.000 0.317 195 F C -1.416 174.257 175.800 -0.212 0.000 1.108 195 F CA -1.391 56.399 58.000 -0.351 0.000 0.957 195 F CB 1.500 39.998 39.000 -0.837 0.000 1.365 195 F HN 0.116 nan 8.300 nan 0.000 0.475 196 V N 3.274 122.834 119.914 -0.590 0.000 2.311 196 V HA 0.382 4.499 4.120 -0.006 0.000 0.275 196 V C -2.273 173.384 176.094 -0.728 0.000 1.022 196 V CA -1.796 60.191 62.300 -0.521 0.000 0.830 196 V CB 0.779 32.458 31.823 -0.240 0.000 1.012 196 V HN 0.522 nan 8.190 nan 0.000 0.452 197 P HA 0.376 nan 4.420 nan 0.000 0.277 197 P C -0.718 176.464 177.300 -0.198 0.000 1.240 197 P CA -0.280 62.523 63.100 -0.496 0.000 0.798 197 P CB 1.051 32.544 31.700 -0.344 0.000 0.979 198 L N 1.775 122.951 121.223 -0.078 0.000 2.334 198 L HA 0.383 4.719 4.340 -0.006 0.000 0.275 198 L C 1.998 178.844 176.870 -0.040 0.000 1.036 198 L CA -0.699 54.097 54.840 -0.074 0.000 0.807 198 L CB 0.918 42.922 42.059 -0.092 0.000 1.231 198 L HN 0.356 nan 8.230 nan 0.000 0.438 199 K N 0.622 120.995 120.400 -0.044 0.000 2.026 199 K HA -0.140 4.176 4.320 -0.006 0.000 0.208 199 K C -0.050 176.545 176.600 -0.008 0.000 1.048 199 K CA 2.018 58.289 56.287 -0.026 0.000 0.929 199 K CB 0.259 32.742 32.500 -0.029 0.000 0.713 199 K HN 0.919 nan 8.250 nan 0.000 0.439 200 D N -3.560 116.835 120.400 -0.010 0.000 3.182 200 D HA -0.140 4.496 4.640 -0.006 0.000 0.352 200 D C 0.236 176.536 176.300 -0.000 0.000 1.421 200 D CA -0.526 53.477 54.000 0.004 0.000 0.912 200 D CB -0.240 40.562 40.800 0.003 0.000 1.461 200 D HN 0.006 nan 8.370 nan 0.000 0.548 201 Q N -0.024 119.780 119.800 0.008 0.000 2.234 201 Q HA -0.182 4.154 4.340 -0.006 0.000 0.206 201 Q C 1.210 177.205 176.000 -0.008 0.000 0.980 201 Q CA 2.646 58.454 55.803 0.009 0.000 0.869 201 Q CB -0.681 28.069 28.738 0.020 0.000 0.912 201 Q HN 0.652 nan 8.270 nan 0.000 0.436 202 T N -2.485 112.059 114.554 -0.016 0.000 3.035 202 T HA -0.029 4.318 4.350 -0.006 0.000 0.268 202 T C 0.301 174.970 174.700 -0.052 0.000 1.109 202 T CA 0.897 62.980 62.100 -0.029 0.000 1.119 202 T CB -0.164 68.689 68.868 -0.025 0.000 0.900 202 T HN 0.627 nan 8.240 nan 0.000 0.503 203 E N 0.395 120.561 120.200 -0.056 0.000 3.413 203 E HA -0.176 4.170 4.350 -0.006 0.000 0.300 203 E C 0.177 176.717 176.600 -0.101 0.000 0.891 203 E CA 0.564 56.910 56.400 -0.090 0.000 1.050 203 E CB -2.363 27.265 29.700 -0.120 0.000 1.534 203 E HN 0.896 nan 8.360 nan 0.000 0.436 204 I N -1.749 118.775 120.570 -0.077 0.000 2.945 204 I HA 0.316 4.482 4.170 -0.006 0.000 0.292 204 I C 1.228 177.298 176.117 -0.077 0.000 1.093 204 I CA -1.153 60.103 61.300 -0.075 0.000 1.336 204 I CB 0.576 38.542 38.000 -0.055 0.000 1.435 204 I HN -0.115 nan 8.210 nan 0.000 0.593 205 V N 2.019 121.886 119.914 -0.078 0.000 2.843 205 V HA 0.208 4.324 4.120 -0.006 0.000 0.305 205 V C 1.462 177.514 176.094 -0.070 0.000 1.065 205 V CA -0.216 62.033 62.300 -0.086 0.000 1.116 205 V CB 0.820 32.591 31.823 -0.086 0.000 0.968 205 V HN 0.986 nan 8.190 nan 0.000 0.487 206 R N 2.660 123.112 120.500 -0.079 0.000 2.081 206 R HA 0.135 4.472 4.340 -0.006 0.000 0.235 206 R C 1.657 177.926 176.300 -0.051 0.000 1.131 206 R CA 1.902 57.965 56.100 -0.061 0.000 0.960 206 R CB -0.341 29.919 30.300 -0.066 0.000 0.856 206 R HN 1.372 nan 8.270 nan 0.000 0.436 207 G N -0.245 108.520 108.800 -0.059 0.000 2.421 207 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.188 207 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.188 207 G C -0.711 174.163 174.900 -0.043 0.000 1.001 207 G CA 0.062 45.136 45.100 -0.044 0.000 0.693 207 G HN 0.534 nan 8.290 nan 0.000 0.479 208 D N 0.150 120.516 120.400 -0.056 0.000 2.423 208 D HA 0.672 5.309 4.640 -0.006 0.000 0.235 208 D C -0.392 175.865 176.300 -0.072 0.000 1.011 208 D CA -0.916 53.055 54.000 -0.048 0.000 0.963 208 D CB 1.865 42.645 40.800 -0.033 0.000 1.349 208 D HN 0.210 nan 8.370 nan 0.000 0.508 209 I N 0.384 120.928 120.570 -0.043 0.000 2.378 209 I HA 0.316 4.483 4.170 -0.006 0.000 0.291 209 I C -0.556 175.567 176.117 0.011 0.000 0.992 209 I CA -1.002 60.277 61.300 -0.035 0.000 1.154 209 I CB 2.059 40.051 38.000 -0.013 0.000 1.315 209 I HN 0.086 nan 8.210 nan 0.000 0.448 210 V N 5.005 124.956 119.914 0.061 0.000 2.604 210 V HA 0.252 4.369 4.120 -0.006 0.000 0.305 210 V C -0.222 175.974 176.094 0.171 0.000 1.043 210 V CA -0.746 61.633 62.300 0.132 0.000 0.888 210 V CB 2.092 34.049 31.823 0.224 0.000 0.995 210 V HN 0.687 nan 8.190 nan 0.000 0.429 211 D N 3.714 124.167 120.400 0.088 0.000 2.383 211 D HA 0.175 4.811 4.640 -0.006 0.000 0.252 211 D C 0.393 176.699 176.300 0.009 0.000 1.166 211 D CA -0.120 53.909 54.000 0.049 0.000 0.879 211 D CB 1.489 42.304 40.800 0.026 0.000 1.164 211 D HN 0.532 nan 8.370 nan 0.000 0.462 212 I N 0.304 120.853 120.570 -0.035 0.000 4.009 212 I HA 0.215 4.381 4.170 -0.006 0.000 0.331 212 I C 0.621 176.679 176.117 -0.097 0.000 1.462 212 I CA -0.731 60.490 61.300 -0.130 0.000 1.117 212 I CB -0.029 37.789 38.000 -0.304 0.000 1.091 212 I HN 0.001 nan 8.210 nan 0.000 0.410 213 K N 3.175 123.544 120.400 -0.051 0.000 2.524 213 K HA 0.028 4.345 4.320 -0.006 0.000 0.279 213 K C 0.136 176.694 176.600 -0.071 0.000 0.993 213 K CA 0.358 56.614 56.287 -0.052 0.000 1.030 213 K CB -0.030 32.453 32.500 -0.029 0.000 0.891 213 K HN 0.348 nan 8.250 nan 0.000 0.488 214 N N -0.142 118.506 118.700 -0.087 0.000 2.741 214 N HA -0.168 4.568 4.740 -0.006 0.000 0.251 214 N C -0.035 175.410 175.510 -0.108 0.000 1.112 214 N CA 1.698 54.692 53.050 -0.093 0.000 0.750 214 N CB -1.697 36.751 38.487 -0.065 0.000 1.119 214 N HN 0.858 nan 8.380 nan 0.000 0.561 215 T N -3.854 110.617 114.554 -0.138 0.000 2.919 215 T HA 0.391 4.738 4.350 -0.006 0.000 0.282 215 T C 0.783 175.363 174.700 -0.200 0.000 1.020 215 T CA -0.682 61.330 62.100 -0.147 0.000 0.994 215 T CB 1.691 70.465 68.868 -0.157 0.000 1.180 215 T HN -0.182 nan 8.240 nan 0.000 0.566 216 D N 0.048 120.339 120.400 -0.182 0.000 2.384 216 D HA 0.008 4.644 4.640 -0.006 0.000 0.222 216 D C 1.455 177.577 176.300 -0.296 0.000 0.976 216 D CA 0.686 54.552 54.000 -0.223 0.000 0.915 216 D CB -0.012 40.709 40.800 -0.132 0.000 0.896 216 D HN 0.434 nan 8.370 nan 0.000 0.523 217 L N 0.221 121.301 121.223 -0.237 0.000 2.607 217 L HA 0.105 4.441 4.340 -0.006 0.000 0.228 217 L C 0.626 177.444 176.870 -0.087 0.000 1.123 217 L CA -0.220 54.560 54.840 -0.100 0.000 0.890 217 L CB 0.287 42.259 42.059 -0.145 0.000 1.103 217 L HN -0.242 nan 8.230 nan 0.000 0.468 218 D N 0.215 120.442 120.400 -0.288 0.000 2.352 218 D HA 0.060 4.697 4.640 -0.006 0.000 0.245 218 D C 0.036 176.109 176.300 -0.378 0.000 1.224 218 D CA -0.014 53.861 54.000 -0.208 0.000 0.879 218 D CB 0.553 41.241 40.800 -0.187 0.000 1.057 218 D HN 0.007 nan 8.370 nan 0.000 0.491 219 F N 2.382 122.280 119.950 -0.087 0.000 2.708 219 F HA 0.300 4.823 4.527 -0.006 0.000 0.300 219 F C 2.017 177.766 175.800 -0.084 0.000 1.118 219 F CA -0.497 57.440 58.000 -0.105 0.000 1.307 219 F CB 0.329 39.238 39.000 -0.153 0.000 0.986 219 F HN 0.232 nan 8.300 nan 0.000 0.522 220 R N 0.091 120.619 120.500 0.046 0.000 2.117 220 R HA -0.109 4.227 4.340 -0.006 0.000 0.243 220 R C 0.580 176.884 176.300 0.007 0.000 1.143 220 R CA 1.140 57.252 56.100 0.020 0.000 0.968 220 R CB -0.061 30.240 30.300 0.002 0.000 0.863 220 R HN 0.324 nan 8.270 nan 0.000 0.444 221 Q N 0.576 120.372 119.800 -0.007 0.000 2.316 221 Q HA 0.120 4.456 4.340 -0.006 0.000 0.264 221 Q C -0.953 175.054 176.000 0.012 0.000 0.987 221 Q CA -0.395 55.403 55.803 -0.008 0.000 0.852 221 Q CB 2.113 30.836 28.738 -0.026 0.000 1.287 221 Q HN 0.131 nan 8.270 nan 0.000 0.448 222 E N 3.435 123.655 120.200 0.034 0.000 2.529 222 E HA -0.068 4.279 4.350 -0.006 0.000 0.259 222 E C -0.821 175.817 176.600 0.065 0.000 0.966 222 E CA 0.710 57.154 56.400 0.074 0.000 0.937 222 E CB 0.476 30.216 29.700 0.066 0.000 0.923 222 E HN 0.423 nan 8.360 nan 0.000 0.468 223 K N 3.112 123.592 120.400 0.133 0.000 2.533 223 K HA 0.303 4.619 4.320 -0.006 0.000 0.272 223 K C -0.739 175.945 176.600 0.141 0.000 0.985 223 K CA -1.101 55.218 56.287 0.055 0.000 0.876 223 K CB 1.089 33.524 32.500 -0.110 0.000 1.452 223 K HN 0.237 nan 8.250 nan 0.000 0.439 224 Q N 1.308 121.131 119.800 0.038 0.000 2.373 224 Q HA 0.113 4.449 4.340 -0.006 0.000 0.255 224 Q C 1.088 177.142 176.000 0.090 0.000 0.980 224 Q CA 0.107 55.945 55.803 0.059 0.000 0.882 224 Q CB 0.983 29.764 28.738 0.072 0.000 1.249 224 Q HN 0.673 nan 8.270 nan 0.000 0.438 225 L N 1.263 122.466 121.223 -0.033 0.000 2.275 225 L HA -0.215 4.121 4.340 -0.006 0.000 0.215 225 L C 2.254 178.865 176.870 -0.433 0.000 1.119 225 L CA 1.220 55.882 54.840 -0.296 0.000 0.790 225 L CB -0.335 41.414 42.059 -0.516 0.000 0.919 225 L HN 0.689 nan 8.230 nan 0.000 0.443 226 S N -0.485 115.167 115.700 -0.080 0.000 2.420 226 S HA -0.242 4.224 4.470 -0.006 0.000 0.237 226 S C 1.535 176.154 174.600 0.032 0.000 1.023 226 S CA 1.775 60.037 58.200 0.104 0.000 0.991 226 S CB -0.805 62.556 63.200 0.269 0.000 0.792 226 S HN 0.521 nan 8.310 nan 0.000 0.488 227 N N 2.537 121.223 118.700 -0.024 0.000 2.166 227 N HA 0.054 4.790 4.740 -0.006 0.000 0.186 227 N C 1.956 177.423 175.510 -0.071 0.000 1.019 227 N CA 1.336 54.351 53.050 -0.057 0.000 0.856 227 N CB -0.495 37.910 38.487 -0.137 0.000 0.993 227 N HN 0.599 nan 8.380 nan 0.000 0.426 228 A N 0.337 123.095 122.820 -0.104 0.000 1.897 228 A HA 0.010 4.326 4.320 -0.006 0.000 0.215 228 A C 1.834 179.404 177.584 -0.022 0.000 1.181 228 A CA 0.818 52.803 52.037 -0.087 0.000 0.620 228 A CB -0.842 18.117 19.000 -0.068 0.000 0.821 228 A HN 0.284 nan 8.150 nan 0.000 0.443 229 F N 0.316 120.258 119.950 -0.013 0.000 2.216 229 F HA -0.150 4.373 4.527 -0.006 0.000 0.300 229 F C 1.881 177.719 175.800 0.063 0.000 1.085 229 F CA 0.672 58.651 58.000 -0.036 0.000 1.326 229 F CB -0.105 38.837 39.000 -0.096 0.000 1.027 229 F HN 0.214 nan 8.300 nan 0.000 0.497 230 N N -0.096 118.739 118.700 0.226 0.000 2.412 230 N HA -0.040 4.696 4.740 -0.006 0.000 0.184 230 N C 0.593 176.169 175.510 0.110 0.000 1.101 230 N CA 0.194 53.341 53.050 0.161 0.000 0.881 230 N CB -0.060 38.499 38.487 0.121 0.000 0.969 230 N HN -0.056 nan 8.380 nan 0.000 0.459 231 S N 1.541 117.297 115.700 0.093 0.000 2.560 231 S HA 0.028 4.495 4.470 -0.006 0.000 0.284 231 S C 0.939 175.586 174.600 0.079 0.000 1.327 231 S CA -0.456 57.780 58.200 0.060 0.000 1.055 231 S CB 0.310 63.528 63.200 0.030 0.000 0.868 231 S HN 0.417 nan 8.310 nan 0.000 0.506 232 N N 3.988 122.721 118.700 0.056 0.000 2.238 232 N HA 0.138 4.874 4.740 -0.006 0.000 0.222 232 N C -0.147 175.396 175.510 0.055 0.000 1.133 232 N CA -0.142 52.945 53.050 0.062 0.000 0.854 232 N CB -0.360 38.158 38.487 0.052 0.000 1.041 232 N HN 0.511 nan 8.380 nan 0.000 0.510 233 M N 0.781 120.409 119.600 0.047 0.000 2.250 233 M HA -0.026 4.450 4.480 -0.006 0.000 0.337 233 M C 1.753 178.097 176.300 0.074 0.000 1.161 233 M CA 0.182 55.508 55.300 0.043 0.000 1.088 233 M CB 0.901 33.513 32.600 0.019 0.000 1.639 233 M HN 0.237 nan 8.290 nan 0.000 0.447 234 E N 2.165 122.410 120.200 0.075 0.000 2.086 234 E HA -0.288 4.059 4.350 -0.006 0.000 0.200 234 E C 1.341 178.017 176.600 0.127 0.000 1.012 234 E CA 1.832 58.286 56.400 0.090 0.000 0.812 234 E CB 0.123 29.868 29.700 0.076 0.000 0.743 234 E HN 0.691 nan 8.360 nan 0.000 0.453 235 Q N 0.049 119.941 119.800 0.153 0.000 2.124 235 Q HA -0.094 4.242 4.340 -0.006 0.000 0.202 235 Q C 2.434 178.592 176.000 0.262 0.000 0.977 235 Q CA 1.109 57.047 55.803 0.225 0.000 0.850 235 Q CB -0.177 28.723 28.738 0.269 0.000 0.901 235 Q HN 0.276 nan 8.270 nan 0.000 0.429 236 V N 1.168 121.198 119.914 0.194 0.000 2.379 236 V HA -0.235 3.882 4.120 -0.006 0.000 0.245 236 V C 2.321 178.545 176.094 0.217 0.000 1.044 236 V CA 1.571 64.003 62.300 0.219 0.000 1.036 236 V CB -0.455 31.468 31.823 0.166 0.000 0.664 236 V HN 0.366 nan 8.190 nan 0.000 0.453 237 Q N -0.737 119.164 119.800 0.168 0.000 2.167 237 Q HA -0.202 4.134 4.340 -0.006 0.000 0.202 237 Q C 2.270 178.357 176.000 0.145 0.000 0.970 237 Q CA 1.478 57.368 55.803 0.145 0.000 0.855 237 Q CB -0.273 28.529 28.738 0.107 0.000 0.911 237 Q HN 0.526 nan 8.270 nan 0.000 0.438 238 L N 0.533 121.848 121.223 0.152 0.000 2.042 238 L HA -0.141 4.195 4.340 -0.006 0.000 0.210 238 L C 1.993 178.947 176.870 0.140 0.000 1.076 238 L CA 1.622 56.542 54.840 0.133 0.000 0.749 238 L CB -0.199 41.943 42.059 0.139 0.000 0.893 238 L HN 0.190 nan 8.230 nan 0.000 0.432 239 V N -5.074 114.955 119.914 0.191 0.000 3.578 239 V HA 0.306 4.422 4.120 -0.006 0.000 0.290 239 V C 1.109 177.348 176.094 0.241 0.000 1.376 239 V CA 0.162 62.579 62.300 0.196 0.000 1.083 239 V CB -0.523 31.413 31.823 0.189 0.000 0.911 239 V HN 0.474 nan 8.190 nan 0.000 0.433 240 K N 0.707 121.259 120.400 0.252 0.000 3.117 240 K HA -0.050 4.266 4.320 -0.006 0.000 0.269 240 K C 0.465 177.339 176.600 0.457 0.000 1.098 240 K CA 0.931 57.410 56.287 0.320 0.000 0.785 240 K CB -1.594 31.071 32.500 0.276 0.000 1.242 240 K HN 1.370 nan 8.250 nan 0.000 0.491 241 G N -1.236 107.792 108.800 0.381 0.000 2.470 241 G HA2 0.226 4.183 3.960 -0.006 0.000 0.145 241 G HA3 0.226 4.183 3.960 -0.006 0.000 0.145 241 G C -1.362 173.740 174.900 0.337 0.000 1.223 241 G CA -0.561 44.744 45.100 0.342 0.000 1.058 241 G HN 0.096 nan 8.290 nan 0.000 0.469 242 I N 0.806 121.560 120.570 0.308 0.000 2.562 242 I HA 0.649 4.815 4.170 -0.006 0.000 0.301 242 I C -1.007 175.370 176.117 0.433 0.000 1.003 242 I CA -0.447 61.112 61.300 0.432 0.000 1.127 242 I CB 2.190 40.379 38.000 0.316 0.000 1.304 242 I HN 0.440 nan 8.210 nan 0.000 0.446 243 D N 3.488 124.163 120.400 0.458 0.000 3.784 243 D HA 0.247 4.883 4.640 -0.006 0.000 0.261 243 D C -1.147 175.007 176.300 -0.243 0.000 1.391 243 D CA -0.344 53.758 54.000 0.170 0.000 0.797 243 D CB 0.128 40.989 40.800 0.101 0.000 1.391 243 D HN 0.561 nan 8.370 nan 0.000 0.734 244 H N -0.982 118.232 119.070 0.240 0.000 3.016 244 H HA 0.565 5.117 4.556 -0.006 0.000 0.362 244 H C -2.547 172.888 175.328 0.177 0.000 1.233 244 H CA -1.534 54.589 56.048 0.124 0.000 1.124 244 H CB 1.977 31.795 29.762 0.094 0.000 1.850 244 H HN -0.097 nan 8.280 nan 0.000 0.549 245 P HA 0.183 nan 4.420 nan 0.000 0.286 245 P C -1.045 176.269 177.300 0.025 0.000 1.269 245 P CA -0.207 62.977 63.100 0.139 0.000 0.787 245 P CB 0.446 32.163 31.700 0.028 0.000 0.920 246 F N 2.277 122.327 119.950 0.167 0.000 2.436 246 F HA 0.375 4.898 4.527 -0.006 0.000 0.340 246 F C 0.440 176.308 175.800 0.113 0.000 1.113 246 F CA -0.665 57.439 58.000 0.173 0.000 1.022 246 F CB 0.975 40.065 39.000 0.150 0.000 1.128 246 F HN -0.011 nan 8.300 nan 0.000 0.466 247 L N 4.979 126.327 121.223 0.208 0.000 2.290 247 L HA 0.366 4.702 4.340 -0.006 0.000 0.284 247 L C -0.298 176.653 176.870 0.135 0.000 1.078 247 L CA -0.614 54.307 54.840 0.135 0.000 0.815 247 L CB 0.690 42.800 42.059 0.085 0.000 1.162 247 L HN 0.460 nan 8.230 nan 0.000 0.435 248 L N 3.203 124.487 121.223 0.102 0.000 2.416 248 L HA 0.071 4.407 4.340 -0.006 0.000 0.272 248 L C 1.016 177.919 176.870 0.054 0.000 1.161 248 L CA -0.330 54.554 54.840 0.073 0.000 0.845 248 L CB 0.593 42.678 42.059 0.042 0.000 1.119 248 L HN 0.600 nan 8.230 nan 0.000 0.464 249 D N 0.869 121.296 120.400 0.046 0.000 2.149 249 D HA -0.069 4.568 4.640 -0.006 0.000 0.201 249 D C 0.344 176.657 176.300 0.022 0.000 0.972 249 D CA 1.427 55.447 54.000 0.034 0.000 0.835 249 D CB 0.233 41.051 40.800 0.029 0.000 0.966 249 D HN 0.548 nan 8.370 nan 0.000 0.476 250 Q N 0.347 120.155 119.800 0.014 0.000 2.310 250 Q HA 0.459 4.796 4.340 -0.006 0.000 0.270 250 Q C -0.581 175.423 176.000 0.008 0.000 1.025 250 Q CA -0.400 55.409 55.803 0.010 0.000 0.772 250 Q CB 2.830 31.570 28.738 0.005 0.000 1.253 250 Q HN 0.039 nan 8.270 nan 0.000 0.450 251 L N 1.149 122.379 121.223 0.012 0.000 2.399 251 L HA 0.858 5.195 4.340 -0.006 0.000 0.266 251 L C 0.521 177.400 176.870 0.014 0.000 1.114 251 L CA -0.550 54.297 54.840 0.012 0.000 0.804 251 L CB 1.151 43.218 42.059 0.013 0.000 1.146 251 L HN 0.873 nan 8.230 nan 0.000 0.451 252 G N 1.058 109.869 108.800 0.018 0.000 2.521 252 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.589 252 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.589 252 G C -0.471 174.458 174.900 0.048 0.000 1.501 252 G CA -0.821 44.295 45.100 0.026 0.000 0.887 252 G HN 0.443 nan 8.290 nan 0.000 0.654 253 L N 1.289 122.542 121.223 0.050 0.000 2.353 253 L HA 0.074 4.411 4.340 -0.006 0.000 0.220 253 L C 2.582 179.539 176.870 0.145 0.000 1.133 253 L CA 2.676 57.565 54.840 0.082 0.000 0.798 253 L CB -0.279 41.799 42.059 0.032 0.000 0.922 253 L HN 0.774 nan 8.230 nan 0.000 0.445 254 D N -0.741 119.719 120.400 0.101 0.000 2.269 254 D HA -0.191 4.445 4.640 -0.006 0.000 0.208 254 D C 1.078 177.505 176.300 0.212 0.000 0.963 254 D CA 0.359 54.425 54.000 0.111 0.000 0.864 254 D CB -0.100 40.730 40.800 0.050 0.000 0.936 254 D HN 0.274 nan 8.370 nan 0.000 0.505 255 K N 1.218 121.724 120.400 0.176 0.000 2.172 255 K HA 0.081 4.397 4.320 -0.006 0.000 0.276 255 K C -0.270 176.295 176.600 -0.059 0.000 1.013 255 K CA -0.589 55.754 56.287 0.092 0.000 0.913 255 K CB 1.316 33.826 32.500 0.017 0.000 1.055 255 K HN -0.174 nan 8.250 nan 0.000 0.461 256 E N 3.885 123.961 120.200 -0.207 0.000 2.081 256 E HA -0.057 4.289 4.350 -0.006 0.000 0.270 256 E C 0.073 176.403 176.600 -0.450 0.000 1.180 256 E CA -0.157 55.827 56.400 -0.692 0.000 0.926 256 E CB 0.606 30.034 29.700 -0.454 0.000 1.035 256 E HN 0.602 nan 8.360 nan 0.000 0.418 257 Q N 2.126 121.637 119.800 -0.481 0.000 2.269 257 Q HA 0.104 4.441 4.340 -0.006 0.000 0.201 257 Q C 0.144 175.977 176.000 -0.277 0.000 0.946 257 Q CA 0.675 56.307 55.803 -0.284 0.000 0.877 257 Q CB 0.646 29.259 28.738 -0.210 0.000 0.963 257 Q HN 0.485 nan 8.270 nan 0.000 0.472 258 A N 0.529 123.113 122.820 -0.394 0.000 2.572 258 A HA 0.722 5.038 4.320 -0.006 0.000 0.295 258 A C -1.225 176.095 177.584 -0.441 0.000 1.072 258 A CA -0.700 51.102 52.037 -0.393 0.000 0.691 258 A CB 1.985 20.689 19.000 -0.493 0.000 1.291 258 A HN 0.085 nan 8.150 nan 0.000 0.404 259 R N 1.142 121.427 120.500 -0.360 0.000 2.522 259 R HA 0.597 4.933 4.340 -0.006 0.000 0.283 259 R C -2.460 173.682 176.300 -0.264 0.000 1.074 259 R CA -0.604 55.313 56.100 -0.304 0.000 0.925 259 R CB 1.485 31.659 30.300 -0.210 0.000 1.205 259 R HN 0.761 nan 8.270 nan 0.000 0.436 260 L N 3.316 124.376 121.223 -0.271 0.000 2.325 260 L HA 0.563 4.899 4.340 -0.006 0.000 0.281 260 L C -1.276 175.473 176.870 -0.202 0.000 1.004 260 L CA 0.145 54.887 54.840 -0.164 0.000 0.823 260 L CB 2.214 44.234 42.059 -0.064 0.000 1.236 260 L HN 0.655 nan 8.230 nan 0.000 0.415 261 T N 5.412 119.805 114.554 -0.268 0.000 2.887 261 T HA 0.717 5.063 4.350 -0.006 0.000 0.288 261 T C -1.547 172.736 174.700 -0.696 0.000 1.021 261 T CA -0.404 61.428 62.100 -0.446 0.000 1.000 261 T CB 1.708 70.285 68.868 -0.485 0.000 1.034 261 T HN 0.479 nan 8.240 nan 0.000 0.467 262 L N 3.293 124.164 121.223 -0.587 0.000 2.541 262 L HA 0.438 4.775 4.340 -0.006 0.000 0.266 262 L C -0.149 176.636 176.870 -0.143 0.000 0.966 262 L CA 0.098 54.679 54.840 -0.432 0.000 0.871 262 L CB 0.572 42.307 42.059 -0.540 0.000 1.232 262 L HN 0.701 nan 8.230 nan 0.000 0.408 263 D N 2.005 122.524 120.400 0.198 0.000 3.771 263 D HA -0.286 4.350 4.640 -0.006 0.000 0.145 263 D C 0.022 176.342 176.300 0.034 0.000 0.892 263 D CA 1.904 56.006 54.000 0.171 0.000 1.080 263 D CB -0.088 40.789 40.800 0.130 0.000 0.498 263 D HN 0.730 nan 8.370 nan 0.000 0.499 264 D N 0.811 121.230 120.400 0.033 0.000 2.339 264 D HA 0.072 4.708 4.640 -0.006 0.000 0.217 264 D C 0.071 176.349 176.300 -0.036 0.000 1.050 264 D CA 0.648 54.654 54.000 0.010 0.000 0.856 264 D CB 0.249 41.075 40.800 0.043 0.000 0.922 264 D HN 0.103 nan 8.370 nan 0.000 0.518 265 T N 0.115 114.621 114.554 -0.080 0.000 2.823 265 T HA 0.476 4.823 4.350 -0.006 0.000 0.279 265 T C -0.078 174.536 174.700 -0.143 0.000 0.998 265 T CA -0.480 61.560 62.100 -0.101 0.000 0.994 265 T CB 2.231 71.029 68.868 -0.117 0.000 0.960 265 T HN -0.256 nan 8.240 nan 0.000 0.448 266 S N 2.168 117.809 115.700 -0.098 0.000 2.549 266 S HA 0.651 5.117 4.470 -0.006 0.000 0.280 266 S C -1.097 173.460 174.600 -0.072 0.000 1.109 266 S CA -0.804 57.334 58.200 -0.104 0.000 0.905 266 S CB 1.157 64.326 63.200 -0.051 0.000 1.081 266 S HN 0.477 nan 8.310 nan 0.000 0.477 267 I N 2.402 122.892 120.570 -0.134 0.000 2.389 267 I HA 0.442 4.608 4.170 -0.006 0.000 0.288 267 I C -0.033 176.010 176.117 -0.123 0.000 0.999 267 I CA -0.458 60.770 61.300 -0.120 0.000 1.129 267 I CB 1.293 39.084 38.000 -0.348 0.000 1.288 267 I HN 0.486 nan 8.210 nan 0.000 0.444 268 S N 5.078 120.806 115.700 0.047 0.000 2.509 268 S HA 0.710 5.177 4.470 -0.006 0.000 0.297 268 S C -0.184 174.360 174.600 -0.094 0.000 1.118 268 S CA -0.607 57.557 58.200 -0.060 0.000 1.074 268 S CB 2.388 65.673 63.200 0.142 0.000 1.038 268 S HN 0.301 nan 8.310 nan 0.000 0.498 269 V N 3.719 123.369 119.914 -0.440 0.000 2.448 269 V HA 0.582 4.699 4.120 -0.006 0.000 0.295 269 V C -1.190 174.517 176.094 -0.645 0.000 1.025 269 V CA -0.516 61.507 62.300 -0.461 0.000 0.859 269 V CB 0.621 32.132 31.823 -0.519 0.000 0.988 269 V HN 0.755 nan 8.190 nan 0.000 0.431 270 F N 2.109 121.897 119.950 -0.270 0.000 2.563 270 F HA 0.847 5.370 4.527 -0.006 0.000 0.316 270 F C 0.296 175.976 175.800 -0.201 0.000 1.076 270 F CA -0.500 57.392 58.000 -0.180 0.000 0.921 270 F CB 2.476 41.403 39.000 -0.122 0.000 1.209 270 F HN 0.496 nan 8.300 nan 0.000 0.462 271 T N -0.347 114.233 114.554 0.043 0.000 2.775 271 T HA 0.268 4.614 4.350 -0.006 0.000 0.320 271 T C -1.092 173.619 174.700 0.019 0.000 1.597 271 T CA -0.637 61.462 62.100 -0.000 0.000 1.022 271 T CB 1.260 70.101 68.868 -0.045 0.000 1.485 271 T HN 0.688 nan 8.240 nan 0.000 0.494 272 D N 0.783 121.193 120.400 0.016 0.000 2.395 272 D HA 0.183 4.819 4.640 -0.006 0.000 0.213 272 D C 0.374 176.675 176.300 0.002 0.000 1.110 272 D CA -0.085 53.922 54.000 0.011 0.000 0.835 272 D CB 0.313 41.118 40.800 0.009 0.000 0.965 272 D HN 0.268 nan 8.370 nan 0.000 0.505 273 Q N 0.785 120.587 119.800 0.003 0.000 2.256 273 Q HA 0.277 4.613 4.340 -0.006 0.000 0.232 273 Q C -1.660 174.349 176.000 0.016 0.000 0.965 273 Q CA -1.673 54.135 55.803 0.007 0.000 0.908 273 Q CB 1.246 29.988 28.738 0.007 0.000 1.209 273 Q HN 0.034 nan 8.270 nan 0.000 0.489 274 P HA -0.001 nan 4.420 nan 0.000 0.239 274 P C 0.041 177.371 177.300 0.050 0.000 1.188 274 P CA 0.604 63.724 63.100 0.033 0.000 0.794 274 P CB 0.616 32.334 31.700 0.031 0.000 0.937 275 S N -0.798 114.937 115.700 0.058 0.000 2.651 275 S HA 0.671 5.138 4.470 -0.006 0.000 0.279 275 S C -1.122 173.543 174.600 0.108 0.000 1.148 275 S CA -0.855 57.401 58.200 0.093 0.000 0.837 275 S CB 1.342 64.600 63.200 0.097 0.000 1.138 275 S HN -0.132 nan 8.310 nan 0.000 0.478 276 I N 1.952 122.625 120.570 0.172 0.000 2.439 276 I HA 0.384 4.550 4.170 -0.006 0.000 0.285 276 I C -1.085 175.188 176.117 0.261 0.000 1.021 276 I CA -0.977 60.440 61.300 0.194 0.000 1.091 276 I CB 2.070 40.188 38.000 0.197 0.000 1.242 276 I HN 0.442 nan 8.210 nan 0.000 0.439 277 V N 7.473 127.499 119.914 0.188 0.000 2.406 277 V HA 0.394 4.510 4.120 -0.006 0.000 0.272 277 V C 0.182 176.363 176.094 0.144 0.000 1.043 277 V CA -0.191 62.221 62.300 0.187 0.000 0.915 277 V CB 1.405 33.283 31.823 0.091 0.000 0.988 277 V HN 0.474 nan 8.190 nan 0.000 0.466 278 I N 5.775 126.477 120.570 0.221 0.000 2.404 278 I HA 0.482 4.648 4.170 -0.006 0.000 0.293 278 I C -0.945 175.273 176.117 0.167 0.000 0.992 278 I CA -0.435 60.899 61.300 0.057 0.000 1.149 278 I CB 1.688 39.667 38.000 -0.035 0.000 1.315 278 I HN 0.547 nan 8.210 nan 0.000 0.446 279 F N 5.060 124.932 119.950 -0.130 0.000 2.536 279 F HA 0.358 4.881 4.527 -0.005 0.000 0.322 279 F C 0.463 176.232 175.800 -0.052 0.000 1.144 279 F CA -0.995 56.969 58.000 -0.060 0.000 0.924 279 F CB 1.766 40.728 39.000 -0.063 0.000 1.181 279 F HN 0.423 nan 8.300 nan 0.000 0.438 280 T N 3.135 117.393 114.554 -0.493 0.000 3.284 280 T HA 0.503 4.850 4.350 -0.006 0.000 0.249 280 T C 0.690 174.931 174.700 -0.765 0.000 0.944 280 T CA 0.021 61.844 62.100 -0.461 0.000 0.919 280 T CB -0.578 68.239 68.868 -0.086 0.000 1.089 280 T HN 1.717 nan 8.240 nan 0.000 0.576 281 A N 1.757 123.653 122.820 -1.540 0.000 2.466 281 A HA -0.172 4.144 4.320 -0.006 0.000 0.295 281 A C 0.709 177.595 177.584 -1.163 0.000 1.465 281 A CA 0.277 51.495 52.037 -1.365 0.000 0.744 281 A CB -2.333 16.399 19.000 -0.446 0.000 1.098 281 A HN 0.700 nan 8.150 nan 0.000 0.402 282 N N 0.240 118.277 118.700 -1.104 0.000 3.115 282 N HA 0.225 4.962 4.740 -0.006 0.000 0.305 282 N C 0.268 175.694 175.510 -0.139 0.000 1.305 282 N CA 0.296 53.048 53.050 -0.498 0.000 1.154 282 N CB -0.526 37.943 38.487 -0.030 0.000 1.454 282 N HN 0.700 nan 8.380 nan 0.000 0.551 283 F N 0.042 120.093 119.950 0.167 0.000 2.797 283 F HA 0.148 4.671 4.527 -0.006 0.000 0.302 283 F C 2.036 177.926 175.800 0.150 0.000 1.130 283 F CA -0.173 57.940 58.000 0.188 0.000 1.387 283 F CB -0.047 39.026 39.000 0.121 0.000 1.107 283 F HN 0.229 nan 8.300 nan 0.000 0.577 284 G N 1.329 110.344 108.800 0.358 0.000 2.596 284 G HA2 -0.405 3.552 3.960 -0.006 0.000 0.295 284 G HA3 -0.405 3.552 3.960 -0.006 0.000 0.295 284 G C 0.203 175.128 174.900 0.043 0.000 1.240 284 G CA 0.685 45.753 45.100 -0.054 0.000 0.985 284 G HN 0.323 nan 8.290 nan 0.000 0.555 285 D N 0.676 121.081 120.400 0.007 0.000 2.319 285 D HA 0.291 4.928 4.640 -0.006 0.000 0.230 285 D C 2.145 178.467 176.300 0.038 0.000 1.094 285 D CA 0.174 54.184 54.000 0.017 0.000 0.856 285 D CB 0.266 41.058 40.800 -0.012 0.000 0.915 285 D HN 0.381 nan 8.370 nan 0.000 0.517 286 L N 1.162 122.430 121.223 0.075 0.000 2.034 286 L HA -0.113 4.223 4.340 -0.006 0.000 0.217 286 L C 1.576 178.448 176.870 0.003 0.000 1.077 286 L CA 2.051 56.915 54.840 0.040 0.000 0.769 286 L CB -0.930 41.158 42.059 0.048 0.000 0.890 286 L HN 0.282 nan 8.230 nan 0.000 0.435 287 G N -0.101 108.714 108.800 0.024 0.000 2.338 287 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.296 287 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.296 287 G C 0.437 175.329 174.900 -0.014 0.000 1.040 287 G CA 0.512 45.621 45.100 0.016 0.000 1.004 287 G HN 0.566 nan 8.290 nan 0.000 0.509 288 T N 0.438 114.969 114.554 -0.038 0.000 2.934 288 T HA 0.283 4.630 4.350 -0.006 0.000 0.306 288 T C 1.187 175.861 174.700 -0.043 0.000 1.042 288 T CA 0.119 62.164 62.100 -0.092 0.000 1.145 288 T CB 0.743 69.546 68.868 -0.108 0.000 0.982 288 T HN 0.359 nan 8.240 nan 0.000 0.544 289 L N 3.986 125.123 121.223 -0.142 0.000 2.313 289 L HA 0.307 4.644 4.340 -0.006 0.000 0.282 289 L C -0.658 176.108 176.870 -0.173 0.000 1.092 289 L CA -0.334 54.447 54.840 -0.098 0.000 0.831 289 L CB 0.161 42.150 42.059 -0.118 0.000 1.159 289 L HN 0.657 nan 8.230 nan 0.000 0.442 290 Y N 2.906 123.173 120.300 -0.055 0.000 2.338 290 Y HA 0.294 4.840 4.550 -0.006 0.000 0.328 290 Y C 0.174 175.946 175.900 -0.214 0.000 0.965 290 Y CA -0.750 57.226 58.100 -0.206 0.000 1.208 290 Y CB 0.724 38.981 38.460 -0.338 0.000 1.132 290 Y HN 0.520 nan 8.280 nan 0.000 0.469 291 H N 2.940 122.084 119.070 0.123 0.000 2.713 291 H HA -0.198 4.354 4.556 -0.006 0.000 0.311 291 H C 0.307 175.676 175.328 0.069 0.000 1.175 291 H CA 0.959 57.058 56.048 0.084 0.000 1.143 291 H CB -1.322 28.494 29.762 0.090 0.000 1.434 291 H HN 0.894 nan 8.280 nan 0.000 0.418 292 E N -2.671 117.592 120.200 0.105 0.000 3.673 292 E HA -0.186 4.161 4.350 -0.006 0.000 0.309 292 E C -0.026 176.616 176.600 0.070 0.000 0.819 292 E CA 1.019 57.458 56.400 0.064 0.000 1.111 292 E CB -0.619 29.116 29.700 0.059 0.000 1.561 292 E HN 0.464 nan 8.360 nan 0.000 0.450 293 K N 1.279 121.739 120.400 0.101 0.000 2.213 293 K HA 0.337 4.654 4.320 -0.006 0.000 0.270 293 K C 0.362 177.015 176.600 0.088 0.000 1.002 293 K CA -0.473 55.870 56.287 0.094 0.000 0.868 293 K CB 1.347 33.915 32.500 0.113 0.000 1.093 293 K HN -0.028 nan 8.250 nan 0.000 0.454 294 K N 2.712 123.148 120.400 0.060 0.000 2.378 294 K HA -0.009 4.307 4.320 -0.006 0.000 0.288 294 K C 0.069 176.711 176.600 0.070 0.000 1.057 294 K CA -0.004 56.315 56.287 0.054 0.000 0.971 294 K CB 0.530 33.047 32.500 0.029 0.000 0.975 294 K HN 0.487 nan 8.250 nan 0.000 0.475 295 Q N 3.177 123.041 119.800 0.107 0.000 2.300 295 Q HA 0.052 4.388 4.340 -0.006 0.000 0.280 295 Q C -0.266 175.769 176.000 0.058 0.000 1.033 295 Q CA -0.489 55.364 55.803 0.083 0.000 0.903 295 Q CB 0.745 29.567 28.738 0.139 0.000 1.195 295 Q HN 0.450 nan 8.270 nan 0.000 0.386 296 V N 1.443 121.371 119.914 0.024 0.000 2.863 296 V HA 0.257 4.374 4.120 -0.006 0.000 0.307 296 V C -0.055 176.040 176.094 0.002 0.000 1.061 296 V CA -0.877 61.435 62.300 0.019 0.000 1.024 296 V CB 1.104 32.926 31.823 -0.002 0.000 1.049 296 V HN 0.893 nan 8.190 nan 0.000 0.471 297 H N 2.260 121.242 119.070 -0.147 0.000 3.034 297 H HA 0.161 4.714 4.556 -0.006 0.000 0.324 297 H C 0.701 175.754 175.328 -0.459 0.000 1.015 297 H CA 1.559 57.406 56.048 -0.335 0.000 1.429 297 H CB -0.581 28.915 29.762 -0.444 0.000 1.429 297 H HN 1.027 nan 8.280 nan 0.000 0.585 298 H N 0.385 119.034 119.070 -0.702 0.000 3.109 298 H HA -0.152 4.400 4.556 -0.006 0.000 0.245 298 H C 1.275 176.369 175.328 -0.390 0.000 1.187 298 H CA 0.275 55.889 56.048 -0.724 0.000 1.136 298 H CB -1.371 27.675 29.762 -1.192 0.000 1.243 298 H HN 0.798 nan 8.280 nan 0.000 0.328 299 G N 0.613 109.305 108.800 -0.180 0.000 3.332 299 G HA2 0.468 4.424 3.960 -0.006 0.000 0.242 299 G HA3 0.468 4.424 3.960 -0.006 0.000 0.242 299 G C 0.612 175.408 174.900 -0.174 0.000 1.276 299 G CA 0.537 45.553 45.100 -0.141 0.000 0.988 299 G HN 0.678 nan 8.290 nan 0.000 0.517 300 G N -0.782 107.924 108.800 -0.156 0.000 2.411 300 G HA2 0.440 4.397 3.960 -0.006 0.000 0.295 300 G HA3 0.440 4.397 3.960 -0.006 0.000 0.295 300 G C -1.905 172.994 174.900 -0.002 0.000 1.542 300 G CA -0.726 44.337 45.100 -0.061 0.000 0.814 300 G HN 0.475 nan 8.290 nan 0.000 0.557 301 I N 0.872 121.480 120.570 0.063 0.000 2.692 301 I HA 0.699 4.866 4.170 -0.006 0.000 0.293 301 I C 0.199 176.192 176.117 -0.208 0.000 1.200 301 I CA -0.607 60.612 61.300 -0.135 0.000 1.036 301 I CB 2.407 40.235 38.000 -0.286 0.000 1.258 301 I HN 0.890 nan 8.210 nan 0.000 0.421 302 T N 2.831 117.138 114.554 -0.413 0.000 2.944 302 T HA 0.625 4.971 4.350 -0.006 0.000 0.284 302 T C -0.723 173.580 174.700 -0.662 0.000 1.010 302 T CA -0.346 61.482 62.100 -0.452 0.000 1.025 302 T CB 1.350 69.887 68.868 -0.552 0.000 1.079 302 T HN 0.364 nan 8.240 nan 0.000 0.516 303 F N 0.219 120.229 119.950 0.099 0.000 2.872 303 F HA 0.319 4.842 4.527 -0.006 0.000 0.365 303 F C 0.027 175.920 175.800 0.155 0.000 1.296 303 F CA -0.861 57.227 58.000 0.148 0.000 1.199 303 F CB 1.133 40.305 39.000 0.286 0.000 1.687 303 F HN 0.596 nan 8.300 nan 0.000 0.604 304 E N 1.849 122.140 120.200 0.151 0.000 1.996 304 E HA 0.263 4.609 4.350 -0.006 0.000 0.280 304 E C -0.695 175.969 176.600 0.108 0.000 1.092 304 E CA -0.421 56.030 56.400 0.086 0.000 0.862 304 E CB 0.683 30.356 29.700 -0.045 0.000 1.066 304 E HN 0.375 nan 8.360 nan 0.000 0.396 305 C N 4.239 123.609 119.300 0.117 0.000 2.499 305 C HA 0.286 4.742 4.460 -0.006 0.000 0.386 305 C C 0.312 175.311 174.990 0.016 0.000 1.293 305 C CA -0.335 58.722 59.018 0.065 0.000 1.884 305 C CB -1.199 26.562 27.740 0.035 0.000 2.509 305 C HN 0.825 nan 8.230 nan 0.000 0.566 306 Q N 1.347 121.156 119.800 0.016 0.000 2.919 306 Q HA 0.496 4.833 4.340 -0.006 0.000 0.323 306 Q C -1.765 174.243 176.000 0.013 0.000 0.829 306 Q CA -0.925 54.871 55.803 -0.011 0.000 0.803 306 Q CB 0.599 29.317 28.738 -0.035 0.000 1.423 306 Q HN 0.249 nan 8.270 nan 0.000 0.478 307 V N 1.861 121.782 119.914 0.012 0.000 2.637 307 V HA 0.185 4.302 4.120 -0.006 0.000 0.296 307 V C 0.381 176.486 176.094 0.018 0.000 1.046 307 V CA 0.237 62.551 62.300 0.024 0.000 1.066 307 V CB 1.339 33.183 31.823 0.035 0.000 0.968 307 V HN 0.727 nan 8.190 nan 0.000 0.483 308 S N 7.262 122.976 115.700 0.023 0.000 2.552 308 S HA 0.135 4.601 4.470 -0.006 0.000 0.289 308 S C -2.043 172.557 174.600 0.001 0.000 1.304 308 S CA -0.840 57.370 58.200 0.016 0.000 1.063 308 S CB 0.469 63.678 63.200 0.014 0.000 0.848 308 S HN 0.632 nan 8.310 nan 0.000 0.499 309 P HA 0.305 nan 4.420 nan 0.000 0.272 309 P C 0.814 178.095 177.300 -0.032 0.000 1.230 309 P CA 0.530 63.617 63.100 -0.022 0.000 0.788 309 P CB 0.259 31.936 31.700 -0.039 0.000 0.949 310 G N 0.771 109.553 108.800 -0.031 0.000 2.176 310 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.232 310 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.232 310 G C 1.095 175.983 174.900 -0.021 0.000 0.986 310 G CA 0.472 45.552 45.100 -0.034 0.000 0.643 310 G HN 0.625 nan 8.290 nan 0.000 0.522 311 S N 0.017 115.712 115.700 -0.009 0.000 2.469 311 S HA -0.033 4.433 4.470 -0.006 0.000 0.238 311 S C 1.711 176.312 174.600 0.002 0.000 0.998 311 S CA 1.842 60.042 58.200 -0.000 0.000 0.957 311 S CB -0.088 63.118 63.200 0.011 0.000 0.764 311 S HN 0.499 nan 8.310 nan 0.000 0.514 312 E N 1.236 121.436 120.200 -0.001 0.000 2.150 312 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 312 E C 2.139 178.737 176.600 -0.003 0.000 0.985 312 E CA 1.297 57.698 56.400 0.002 0.000 0.814 312 E CB -0.223 29.477 29.700 -0.000 0.000 0.752 312 E HN 0.583 nan 8.360 nan 0.000 0.466 313 Q N -0.753 119.041 119.800 -0.011 0.000 2.394 313 Q HA 0.287 4.624 4.340 -0.006 0.000 0.218 313 Q C 0.079 176.071 176.000 -0.014 0.000 0.907 313 Q CA 0.490 56.285 55.803 -0.014 0.000 0.919 313 Q CB 0.862 29.586 28.738 -0.022 0.000 1.051 313 Q HN 0.188 nan 8.270 nan 0.000 0.538 314 I N 1.796 122.357 120.570 -0.014 0.000 2.621 314 I HA 0.207 4.373 4.170 -0.006 0.000 0.276 314 I C -1.917 174.197 176.117 -0.005 0.000 1.118 314 I CA -1.787 59.505 61.300 -0.013 0.000 1.159 314 I CB 1.633 39.620 38.000 -0.023 0.000 1.357 314 I HN -0.081 nan 8.210 nan 0.000 0.513 315 P HA -0.219 nan 4.420 nan 0.000 0.218 315 P C 1.305 178.610 177.300 0.008 0.000 1.146 315 P CA 1.282 64.386 63.100 0.006 0.000 0.813 315 P CB 0.303 32.008 31.700 0.008 0.000 0.778 316 E N -0.288 119.915 120.200 0.005 0.000 2.204 316 E HA -0.122 4.224 4.350 -0.006 0.000 0.195 316 E C 1.901 178.507 176.600 0.009 0.000 0.990 316 E CA 0.490 56.894 56.400 0.007 0.000 0.821 316 E CB -0.430 29.272 29.700 0.004 0.000 0.750 316 E HN 0.234 nan 8.360 nan 0.000 0.477 317 L N -0.361 120.865 121.223 0.006 0.000 2.191 317 L HA -0.074 4.263 4.340 -0.006 0.000 0.212 317 L C 1.359 178.239 176.870 0.017 0.000 1.103 317 L CA 0.923 55.768 54.840 0.009 0.000 0.769 317 L CB -0.327 41.732 42.059 0.001 0.000 0.908 317 L HN 0.262 nan 8.230 nan 0.000 0.438 318 G N -0.813 107.998 108.800 0.019 0.000 2.325 318 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.285 318 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.285 318 G C -2.053 172.865 174.900 0.030 0.000 1.303 318 G CA -0.471 44.645 45.100 0.026 0.000 0.970 318 G HN 0.026 nan 8.290 nan 0.000 0.490 319 D N -0.513 119.911 120.400 0.040 0.000 2.620 319 D HA 0.557 5.194 4.640 -0.006 0.000 0.252 319 D C 1.198 177.537 176.300 0.066 0.000 1.207 319 D CA -0.412 53.617 54.000 0.047 0.000 0.884 319 D CB 0.978 41.805 40.800 0.045 0.000 1.262 319 D HN 0.871 nan 8.370 nan 0.000 0.552 320 I N 1.347 121.957 120.570 0.067 0.000 3.861 320 I HA 0.268 4.434 4.170 -0.006 0.000 0.329 320 I C 0.514 176.693 176.117 0.103 0.000 1.321 320 I CA -0.599 60.754 61.300 0.089 0.000 1.126 320 I CB -0.086 37.952 38.000 0.065 0.000 1.018 320 I HN 0.223 nan 8.210 nan 0.000 0.407 321 S N 2.002 117.754 115.700 0.087 0.000 2.573 321 S HA 0.368 4.835 4.470 -0.006 0.000 0.277 321 S C -0.540 174.123 174.600 0.105 0.000 1.346 321 S CA -0.448 57.801 58.200 0.082 0.000 1.034 321 S CB 1.591 64.828 63.200 0.061 0.000 0.879 321 S HN 0.412 nan 8.310 nan 0.000 0.528 322 L N 2.141 123.418 121.223 0.089 0.000 2.404 322 L HA 0.543 4.879 4.340 -0.006 0.000 0.272 322 L C -0.560 176.335 176.870 0.043 0.000 0.980 322 L CA -0.340 54.553 54.840 0.087 0.000 0.836 322 L CB 1.524 43.631 42.059 0.079 0.000 1.238 322 L HN 0.816 nan 8.230 nan 0.000 0.408 323 K N 3.464 123.889 120.400 0.042 0.000 2.237 323 K HA 0.636 4.952 4.320 -0.006 0.000 0.270 323 K C 0.080 176.686 176.600 0.009 0.000 1.015 323 K CA -0.232 56.070 56.287 0.025 0.000 0.949 323 K CB 1.030 33.546 32.500 0.028 0.000 0.976 323 K HN 0.805 nan 8.250 nan 0.000 0.472 324 A N 1.509 124.331 122.820 0.003 0.000 2.584 324 A HA 0.244 4.560 4.320 -0.006 0.000 0.239 324 A C 1.299 178.882 177.584 -0.003 0.000 1.043 324 A CA 1.038 53.071 52.037 -0.006 0.000 0.756 324 A CB -0.887 18.112 19.000 -0.002 0.000 0.963 324 A HN 0.971 nan 8.150 nan 0.000 0.511 325 G N 1.283 110.076 108.800 -0.011 0.000 2.212 325 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.266 325 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.266 325 G C 0.216 175.117 174.900 0.001 0.000 0.978 325 G CA 0.785 45.881 45.100 -0.006 0.000 0.632 325 G HN 1.547 nan 8.290 nan 0.000 0.537 326 E N 0.811 121.016 120.200 0.008 0.000 2.313 326 E HA 0.525 4.872 4.350 -0.006 0.000 0.276 326 E C 0.142 176.760 176.600 0.030 0.000 1.031 326 E CA -0.776 55.638 56.400 0.022 0.000 0.857 326 E CB 0.794 30.514 29.700 0.034 0.000 1.040 326 E HN 0.208 nan 8.360 nan 0.000 0.408 327 K N 4.549 124.971 120.400 0.037 0.000 2.276 327 K HA 0.057 4.373 4.320 -0.006 0.000 0.285 327 K C -1.303 175.353 176.600 0.093 0.000 1.062 327 K CA -0.530 55.788 56.287 0.051 0.000 0.918 327 K CB 0.533 33.057 32.500 0.041 0.000 1.055 327 K HN 0.612 nan 8.250 nan 0.000 0.477 328 Y N 3.533 123.821 120.300 -0.019 0.000 2.299 328 Y HA 0.147 4.693 4.550 -0.006 0.000 0.326 328 Y C -0.551 175.379 175.900 0.050 0.000 1.164 328 Y CA 0.200 58.319 58.100 0.033 0.000 1.234 328 Y CB 0.993 39.488 38.460 0.058 0.000 1.219 328 Y HN 0.566 nan 8.280 nan 0.000 0.497 329 Q N 3.549 123.014 119.800 -0.559 0.000 2.377 329 Q HA 0.801 5.137 4.340 -0.006 0.000 0.279 329 Q C -1.849 173.806 176.000 -0.576 0.000 1.049 329 Q CA -1.266 54.317 55.803 -0.368 0.000 0.825 329 Q CB 2.476 31.177 28.738 -0.063 0.000 1.401 329 Q HN 0.843 nan 8.270 nan 0.000 0.404 330 A N 1.057 123.746 122.820 -0.219 0.000 2.566 330 A HA 0.819 5.136 4.320 -0.006 0.000 0.297 330 A C -1.269 176.448 177.584 0.222 0.000 1.059 330 A CA -0.469 51.548 52.037 -0.033 0.000 0.691 330 A CB 2.172 21.173 19.000 0.001 0.000 1.282 330 A HN 0.472 nan 8.150 nan 0.000 0.401 331 T N 1.640 116.308 114.554 0.190 0.000 2.921 331 T HA 0.721 5.068 4.350 -0.006 0.000 0.297 331 T C -0.758 173.993 174.700 0.085 0.000 1.013 331 T CA -0.250 61.968 62.100 0.196 0.000 0.990 331 T CB 1.761 70.725 68.868 0.160 0.000 1.023 331 T HN 0.693 nan 8.240 nan 0.000 0.447 332 T N 3.321 117.893 114.554 0.032 0.000 2.886 332 T HA 0.707 5.053 4.350 -0.006 0.000 0.292 332 T C -0.748 173.801 174.700 -0.253 0.000 1.012 332 T CA -0.521 61.512 62.100 -0.111 0.000 0.982 332 T CB 0.899 69.715 68.868 -0.087 0.000 1.018 332 T HN 0.451 nan 8.240 nan 0.000 0.451 333 I N 2.474 122.859 120.570 -0.308 0.000 2.582 333 I HA 0.446 4.613 4.170 -0.006 0.000 0.292 333 I C -1.458 174.482 176.117 -0.296 0.000 1.066 333 I CA -1.026 60.130 61.300 -0.240 0.000 1.053 333 I CB 2.121 40.088 38.000 -0.055 0.000 1.241 333 I HN 0.616 nan 8.210 nan 0.000 0.421 334 Y N 3.712 124.063 120.300 0.085 0.000 2.328 334 Y HA 0.462 5.009 4.550 -0.006 0.000 0.333 334 Y C 0.287 176.472 175.900 0.475 0.000 0.958 334 Y CA -0.691 57.584 58.100 0.291 0.000 1.167 334 Y CB 2.024 40.744 38.460 0.433 0.000 1.151 334 Y HN 0.522 nan 8.280 nan 0.000 0.470 335 S N 4.001 120.026 115.700 0.542 0.000 2.503 335 S HA 0.716 5.182 4.470 -0.006 0.000 0.301 335 S C -1.250 173.500 174.600 0.250 0.000 1.087 335 S CA -0.826 57.627 58.200 0.423 0.000 1.042 335 S CB 1.601 64.961 63.200 0.267 0.000 1.043 335 S HN 0.608 nan 8.310 nan 0.000 0.489 336 L N 2.830 124.129 121.223 0.127 0.000 2.309 336 L HA 0.740 5.076 4.340 -0.006 0.000 0.282 336 L C -1.094 175.504 176.870 -0.452 0.000 1.036 336 L CA 0.258 55.041 54.840 -0.096 0.000 0.806 336 L CB 0.764 42.773 42.059 -0.084 0.000 1.220 336 L HN 0.959 nan 8.230 nan 0.000 0.429 337 H N 1.304 120.390 119.070 0.027 0.000 2.928 337 H HA 0.706 5.258 4.556 -0.006 0.000 0.371 337 H C -0.986 174.324 175.328 -0.031 0.000 1.186 337 H CA -0.790 55.264 56.048 0.009 0.000 1.134 337 H CB 2.142 31.909 29.762 0.007 0.000 1.824 337 H HN 0.613 nan 8.280 nan 0.000 0.554 338 T N 2.029 116.665 114.554 0.137 0.000 2.861 338 T HA 0.249 4.595 4.350 -0.006 0.000 0.287 338 T C -0.683 174.039 174.700 0.037 0.000 1.003 338 T CA -1.109 61.021 62.100 0.050 0.000 0.977 338 T CB 0.866 69.752 68.868 0.031 0.000 0.996 338 T HN 0.649 nan 8.240 nan 0.000 0.448 339 K N 1.838 122.239 120.400 0.002 0.000 3.077 339 K HA -0.163 4.153 4.320 -0.006 0.000 0.264 339 K C 0.558 177.111 176.600 -0.077 0.000 1.008 339 K CA -0.088 56.184 56.287 -0.026 0.000 0.740 339 K CB -1.284 31.219 32.500 0.005 0.000 1.273 339 K HN 0.312 nan 8.250 nan 0.000 0.477 340 L N 0.784 121.954 121.223 -0.088 0.000 2.156 340 L HA -0.070 4.266 4.340 -0.006 0.000 0.208 340 L C 1.178 177.933 176.870 -0.193 0.000 1.095 340 L CA 1.890 56.651 54.840 -0.132 0.000 0.770 340 L CB -0.045 41.941 42.059 -0.121 0.000 0.914 340 L HN 0.507 nan 8.230 nan 0.000 0.439 341 E N -3.198 116.863 120.200 -0.232 0.000 2.449 341 E HA 0.238 4.585 4.350 -0.006 0.000 0.278 341 E C -1.161 175.207 176.600 -0.387 0.000 1.059 341 E CA -0.867 55.325 56.400 -0.346 0.000 0.854 341 E CB 0.540 30.142 29.700 -0.164 0.000 1.465 341 E HN 0.003 nan 8.360 nan 0.000 0.462 342 H N 1.003 120.046 119.070 -0.044 0.000 2.594 342 H HA 0.265 4.818 4.556 -0.006 0.000 0.304 342 H C -0.747 174.425 175.328 -0.260 0.000 1.068 342 H CA -0.154 55.799 56.048 -0.159 0.000 1.308 342 H CB 0.493 30.237 29.762 -0.029 0.000 1.409 342 H HN 0.422 nan 8.280 nan 0.000 0.460 343 H N 4.689 123.396 119.070 -0.604 0.000 2.917 343 H HA 0.151 4.703 4.556 -0.006 0.000 0.279 343 H C -1.160 173.813 175.328 -0.592 0.000 1.211 343 H CA -0.535 55.285 56.048 -0.380 0.000 1.534 343 H CB 0.168 29.861 29.762 -0.114 0.000 1.581 343 H HN 0.673 nan 8.280 nan 0.000 0.510 344 H N 5.401 124.218 119.070 -0.421 0.000 2.866 344 H HA 0.305 4.858 4.556 -0.006 0.000 0.287 344 H C -0.168 174.793 175.328 -0.612 0.000 1.106 344 H CA -0.442 55.404 56.048 -0.336 0.000 1.396 344 H CB 0.500 30.157 29.762 -0.174 0.000 1.469 344 H HN 0.657 nan 8.280 nan 0.000 0.500 345 H N 1.411 120.456 119.070 -0.040 0.000 2.864 345 H HA 0.314 4.867 4.556 -0.006 0.000 0.354 345 H C -0.214 175.193 175.328 0.131 0.000 1.208 345 H CA -0.668 55.361 56.048 -0.033 0.000 1.191 345 H CB 2.605 32.296 29.762 -0.119 0.000 1.889 345 H HN 0.736 nan 8.280 nan 0.000 0.574 346 H N -1.285 117.909 119.070 0.206 0.000 2.865 346 H HA 0.430 4.982 4.556 -0.006 0.000 0.362 346 H C -1.122 174.229 175.328 0.039 0.000 1.114 346 H CA -0.626 55.517 56.048 0.157 0.000 1.208 346 H CB 1.238 31.048 29.762 0.080 0.000 1.727 346 H HN 0.456 nan 8.280 nan 0.000 0.534 347 H N 0.000 119.197 119.070 0.212 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.141 56.048 0.154 0.000 1.023 347 H CB 0.000 29.836 29.762 0.123 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496