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 1mn0_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 0.000 174.631 174.600 0.051 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 I N 1.390 121.987 120.570 0.045 0.000 2.509 3 I HA 0.736 4.902 4.170 -0.006 0.000 0.293 3 I C -0.450 175.691 176.117 0.039 0.000 1.020 3 I CA -0.532 60.796 61.300 0.046 0.000 1.088 3 I CB 2.153 40.183 38.000 0.050 0.000 1.267 3 I HN 0.614 nan 8.210 nan 0.000 0.430 4 K N 5.647 126.068 120.400 0.034 0.000 2.469 4 K HA 0.722 5.039 4.320 -0.006 0.000 0.254 4 K C -1.525 175.096 176.600 0.035 0.000 0.939 4 K CA -0.426 55.880 56.287 0.033 0.000 0.812 4 K CB 2.020 34.534 32.500 0.023 0.000 1.301 4 K HN 0.386 nan 8.250 nan 0.000 0.433 5 I N 2.589 123.189 120.570 0.051 0.000 2.769 5 I HA 0.608 4.774 4.170 -0.006 0.000 0.298 5 I C -0.657 175.505 176.117 0.074 0.000 1.128 5 I CA -0.929 60.412 61.300 0.069 0.000 1.031 5 I CB 2.150 40.217 38.000 0.111 0.000 1.235 5 I HN 0.719 nan 8.210 nan 0.000 0.423 6 R N 1.960 122.512 120.500 0.086 0.000 2.690 6 R HA 0.369 4.705 4.340 -0.006 0.000 0.269 6 R C -1.627 174.756 176.300 0.139 0.000 1.037 6 R CA -0.893 55.267 56.100 0.101 0.000 0.877 6 R CB 1.395 31.749 30.300 0.090 0.000 1.255 6 R HN 0.582 nan 8.270 nan 0.000 0.467 7 D N 1.173 121.657 120.400 0.140 0.000 2.414 7 D HA -0.024 4.612 4.640 -0.006 0.000 0.242 7 D C -0.366 176.081 176.300 0.244 0.000 1.129 7 D CA -0.168 53.933 54.000 0.168 0.000 0.885 7 D CB 0.886 41.757 40.800 0.118 0.000 1.198 7 D HN 0.493 nan 8.370 nan 0.000 0.437 8 F N 0.274 120.265 119.950 0.068 0.000 2.706 8 F HA 0.323 4.847 4.527 -0.006 0.000 0.313 8 F C 0.530 176.370 175.800 0.067 0.000 1.096 8 F CA 0.651 58.691 58.000 0.067 0.000 1.219 8 F CB 0.625 39.667 39.000 0.069 0.000 1.051 8 F HN 0.815 nan 8.300 nan 0.000 0.568 9 G N 0.447 109.279 108.800 0.054 0.000 2.697 9 G HA2 0.025 3.981 3.960 -0.006 0.000 0.684 9 G HA3 0.025 3.981 3.960 -0.006 0.000 0.684 9 G C 0.186 175.094 174.900 0.013 0.000 1.274 9 G CA -0.578 44.496 45.100 -0.043 0.000 0.806 9 G HN 0.446 nan 8.290 nan 0.000 0.644 10 L N -0.207 121.018 121.223 0.003 0.000 4.491 10 L HA -0.260 4.076 4.340 -0.006 0.000 0.433 10 L C 2.085 178.984 176.870 0.049 0.000 1.135 10 L CA 1.782 56.633 54.840 0.018 0.000 0.971 10 L CB -1.300 40.764 42.059 0.009 0.000 1.949 10 L HN 2.901 nan 8.230 nan 0.000 0.953 11 G N -1.361 107.481 108.800 0.069 0.000 2.201 11 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.212 11 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.212 11 G C 0.269 175.249 174.900 0.134 0.000 0.994 11 G CA 0.423 45.576 45.100 0.089 0.000 0.644 11 G HN 0.845 nan 8.290 nan 0.000 0.508 12 S N -0.020 115.776 115.700 0.161 0.000 2.669 12 S HA 0.718 5.185 4.470 -0.006 0.000 0.270 12 S C -0.524 174.232 174.600 0.259 0.000 1.225 12 S CA -0.259 58.075 58.200 0.223 0.000 0.991 12 S CB 2.191 65.545 63.200 0.258 0.000 0.987 12 S HN 0.134 nan 8.310 nan 0.000 0.552 13 D N -0.188 120.369 120.400 0.262 0.000 2.350 13 D HA 0.583 5.220 4.640 -0.006 0.000 0.238 13 D C -1.163 175.182 176.300 0.075 0.000 0.989 13 D CA -0.457 53.673 54.000 0.218 0.000 0.921 13 D CB 1.649 42.619 40.800 0.282 0.000 1.297 13 D HN 0.438 nan 8.370 nan 0.000 0.490 14 L N 1.496 122.716 121.223 -0.005 0.000 2.325 14 L HA 0.494 4.831 4.340 -0.006 0.000 0.281 14 L C -1.373 175.418 176.870 -0.131 0.000 1.004 14 L CA -0.420 54.279 54.840 -0.236 0.000 0.823 14 L CB 1.100 42.974 42.059 -0.308 0.000 1.236 14 L HN 0.246 nan 8.230 nan 0.000 0.415 15 I N 4.126 124.601 120.570 -0.159 0.000 2.328 15 I HA 0.415 4.581 4.170 -0.006 0.000 0.287 15 I C -0.169 175.896 176.117 -0.087 0.000 1.012 15 I CA 0.227 61.475 61.300 -0.087 0.000 1.195 15 I CB 1.458 39.397 38.000 -0.103 0.000 1.350 15 I HN 0.528 nan 8.210 nan 0.000 0.464 16 S N 7.244 122.903 115.700 -0.067 0.000 2.449 16 S HA 0.722 5.189 4.470 -0.006 0.000 0.310 16 S C -0.340 174.245 174.600 -0.024 0.000 1.096 16 S CA -0.690 57.458 58.200 -0.087 0.000 1.095 16 S CB 0.877 64.034 63.200 -0.072 0.000 1.007 16 S HN 0.336 nan 8.310 nan 0.000 0.474 17 L N 2.422 123.630 121.223 -0.026 0.000 2.342 17 L HA 0.701 5.037 4.340 -0.006 0.000 0.271 17 L C -0.227 176.702 176.870 0.099 0.000 1.008 17 L CA -0.709 54.172 54.840 0.067 0.000 0.818 17 L CB 1.954 44.111 42.059 0.163 0.000 1.296 17 L HN 0.454 nan 8.230 nan 0.000 0.427 18 T N 0.896 115.530 114.554 0.134 0.000 2.848 18 T HA 0.350 4.696 4.350 -0.006 0.000 0.285 18 T C -0.425 174.379 174.700 0.173 0.000 0.995 18 T CA -0.857 61.336 62.100 0.156 0.000 0.970 18 T CB 1.550 70.472 68.868 0.090 0.000 0.976 18 T HN 0.693 nan 8.240 nan 0.000 0.441 19 N N 1.714 120.543 118.700 0.216 0.000 2.448 19 N HA 0.237 4.974 4.740 -0.006 0.000 0.274 19 N C 1.085 176.623 175.510 0.047 0.000 1.239 19 N CA -1.043 52.053 53.050 0.076 0.000 0.982 19 N CB 0.710 39.131 38.487 -0.109 0.000 1.199 19 N HN 0.592 nan 8.380 nan 0.000 0.576 20 K N -1.074 119.327 120.400 0.002 0.000 2.211 20 K HA -0.055 4.262 4.320 -0.006 0.000 0.204 20 K C 1.212 177.823 176.600 0.018 0.000 1.047 20 K CA 1.323 57.614 56.287 0.007 0.000 0.935 20 K CB -0.457 32.037 32.500 -0.009 0.000 0.728 20 K HN 0.582 nan 8.250 nan 0.000 0.452 21 A N 0.126 122.959 122.820 0.022 0.000 2.238 21 A HA 0.235 4.552 4.320 -0.006 0.000 0.208 21 A C 1.433 179.053 177.584 0.059 0.000 1.177 21 A CA 0.659 52.718 52.037 0.036 0.000 0.804 21 A CB -0.444 18.578 19.000 0.037 0.000 0.823 21 A HN 0.611 nan 8.150 nan 0.000 0.482 22 G N -1.680 107.165 108.800 0.075 0.000 2.157 22 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.248 22 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.248 22 G C 0.173 175.141 174.900 0.114 0.000 0.979 22 G CA 0.106 45.253 45.100 0.077 0.000 0.650 22 G HN 0.760 nan 8.290 nan 0.000 0.529 23 V N 2.221 122.251 119.914 0.192 0.000 2.530 23 V HA 0.606 4.722 4.120 -0.006 0.000 0.282 23 V C 1.018 177.307 176.094 0.325 0.000 1.048 23 V CA 0.548 63.017 62.300 0.283 0.000 0.997 23 V CB 1.224 33.318 31.823 0.452 0.000 0.987 23 V HN 0.771 nan 8.190 nan 0.000 0.477 24 T N 3.645 118.306 114.554 0.178 0.000 2.918 24 T HA 0.821 5.167 4.350 -0.006 0.000 0.286 24 T C -0.703 173.945 174.700 -0.086 0.000 1.026 24 T CA -0.650 61.488 62.100 0.063 0.000 1.031 24 T CB 2.010 70.885 68.868 0.011 0.000 1.046 24 T HN 0.563 nan 8.240 nan 0.000 0.479 25 I N 1.596 121.971 120.570 -0.326 0.000 2.827 25 I HA 0.618 4.784 4.170 -0.006 0.000 0.298 25 I C -1.079 174.615 176.117 -0.705 0.000 1.235 25 I CA -0.545 60.340 61.300 -0.692 0.000 1.021 25 I CB 2.204 39.382 38.000 -1.369 0.000 1.259 25 I HN 1.072 nan 8.210 nan 0.000 0.427 26 S N 5.112 120.277 115.700 -0.893 0.000 2.548 26 S HA 0.778 5.244 4.470 -0.006 0.000 0.286 26 S C -1.154 172.763 174.600 -1.139 0.000 1.098 26 S CA -0.579 57.154 58.200 -0.778 0.000 0.930 26 S CB 1.684 64.616 63.200 -0.446 0.000 1.070 26 S HN 0.441 nan 8.310 nan 0.000 0.480 27 F N 0.097 119.807 119.950 -0.400 0.000 2.620 27 F HA 0.775 5.299 4.527 -0.006 0.000 0.320 27 F C 0.467 176.031 175.800 -0.393 0.000 1.069 27 F CA -0.736 57.018 58.000 -0.410 0.000 0.953 27 F CB 2.535 41.381 39.000 -0.258 0.000 1.322 27 F HN 0.698 nan 8.300 nan 0.000 0.479 28 T N 0.328 114.762 114.554 -0.200 0.000 2.900 28 T HA 0.206 4.553 4.350 -0.006 0.000 0.295 28 T C 0.398 174.956 174.700 -0.238 0.000 1.044 28 T CA -0.776 61.189 62.100 -0.225 0.000 0.995 28 T CB 0.887 69.602 68.868 -0.256 0.000 1.072 28 T HN 0.718 nan 8.240 nan 0.000 0.473 29 N N 3.466 122.157 118.700 -0.015 0.000 2.515 29 N HA -0.015 4.722 4.740 -0.006 0.000 0.185 29 N C 0.543 176.066 175.510 0.022 0.000 1.109 29 N CA 0.027 53.122 53.050 0.075 0.000 0.903 29 N CB -0.350 38.441 38.487 0.507 0.000 0.969 29 N HN 0.438 nan 8.380 nan 0.000 0.450 30 L N 1.111 122.331 121.223 -0.004 0.000 2.385 30 L HA 0.413 4.749 4.340 -0.006 0.000 0.285 30 L C 0.970 177.785 176.870 -0.092 0.000 1.125 30 L CA 0.693 55.553 54.840 0.033 0.000 0.890 30 L CB -0.298 41.792 42.059 0.052 0.000 1.251 30 L HN 0.424 nan 8.230 nan 0.000 0.445 31 G N 3.681 112.471 108.800 -0.017 0.000 2.136 31 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.242 31 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.242 31 G C 0.707 175.247 174.900 -0.598 0.000 0.989 31 G CA -0.016 45.030 45.100 -0.091 0.000 0.682 31 G HN 1.997 nan 8.290 nan 0.000 0.522 32 A N -1.075 121.039 122.820 -1.176 0.000 2.261 32 A HA -0.065 4.251 4.320 -0.006 0.000 0.282 32 A C 0.755 177.845 177.584 -0.823 0.000 1.403 32 A CA 2.468 53.515 52.037 -1.651 0.000 0.753 32 A CB -1.079 16.753 19.000 -1.946 0.000 1.125 32 A HN 1.823 nan 8.150 nan 0.000 0.358 33 R N 0.462 120.583 120.500 -0.631 0.000 2.740 33 R HA 0.762 5.099 4.340 -0.006 0.000 0.282 33 R C -0.275 175.867 176.300 -0.263 0.000 0.969 33 R CA -0.852 55.044 56.100 -0.339 0.000 0.918 33 R CB 1.088 31.185 30.300 -0.337 0.000 1.175 33 R HN 0.759 nan 8.270 nan 0.000 0.464 34 I N 4.318 124.757 120.570 -0.219 0.000 2.428 34 I HA 0.097 4.263 4.170 -0.006 0.000 0.289 34 I C 0.044 175.937 176.117 -0.373 0.000 1.019 34 I CA -0.235 60.806 61.300 -0.431 0.000 1.351 34 I CB 1.589 39.154 38.000 -0.725 0.000 1.412 34 I HN 0.546 nan 8.210 nan 0.000 0.513 35 V N 5.326 124.972 119.914 -0.446 0.000 3.212 35 V HA 0.251 4.367 4.120 -0.006 0.000 0.244 35 V C -0.014 175.978 176.094 -0.170 0.000 1.151 35 V CA 0.605 62.791 62.300 -0.191 0.000 1.119 35 V CB -0.065 31.607 31.823 -0.251 0.000 0.838 35 V HN 0.818 nan 8.190 nan 0.000 0.470 36 D N -2.597 117.600 120.400 -0.338 0.000 2.648 36 D HA 0.350 4.987 4.640 -0.006 0.000 0.244 36 D C -2.453 173.694 176.300 -0.254 0.000 1.244 36 D CA -0.357 53.530 54.000 -0.188 0.000 0.772 36 D CB 2.060 42.841 40.800 -0.032 0.000 1.379 36 D HN -0.076 nan 8.370 nan 0.000 0.428 37 W N 2.975 124.095 121.300 -0.300 0.000 3.036 37 W HA 0.475 5.132 4.660 -0.006 0.000 0.337 37 W C -1.576 174.861 176.519 -0.136 0.000 1.055 37 W CA -0.390 56.760 57.345 -0.325 0.000 1.248 37 W CB 0.968 30.212 29.460 -0.360 0.000 1.335 37 W HN 0.338 nan 8.180 nan 0.000 0.446 38 Q N 3.793 123.633 119.800 0.068 0.000 2.372 38 Q HA 0.446 4.782 4.340 -0.006 0.000 0.273 38 Q C -1.077 174.871 176.000 -0.088 0.000 1.078 38 Q CA -0.969 54.798 55.803 -0.060 0.000 0.806 38 Q CB 3.688 32.380 28.738 -0.077 0.000 1.332 38 Q HN 0.329 nan 8.270 nan 0.000 0.435 39 K N 2.208 122.531 120.400 -0.128 0.000 2.463 39 K HA 0.143 4.459 4.320 -0.006 0.000 0.255 39 K C -1.155 175.399 176.600 -0.076 0.000 0.942 39 K CA -0.312 55.918 56.287 -0.095 0.000 0.814 39 K CB 0.878 33.302 32.500 -0.126 0.000 1.122 39 K HN 0.626 nan 8.250 nan 0.000 0.425 40 D N 3.417 123.788 120.400 -0.047 0.000 2.686 40 D HA -0.204 4.432 4.640 -0.006 0.000 0.235 40 D C 0.656 176.914 176.300 -0.070 0.000 1.160 40 D CA 1.718 55.691 54.000 -0.045 0.000 0.645 40 D CB -1.080 39.698 40.800 -0.035 0.000 1.039 40 D HN 1.112 nan 8.370 nan 0.000 0.423 41 G N -0.260 108.482 108.800 -0.095 0.000 2.184 41 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.264 41 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.264 41 G C 0.287 175.055 174.900 -0.220 0.000 0.975 41 G CA 0.763 45.778 45.100 -0.142 0.000 0.642 41 G HN 0.619 nan 8.290 nan 0.000 0.536 42 K N 0.743 121.029 120.400 -0.190 0.000 2.244 42 K HA 0.465 4.781 4.320 -0.006 0.000 0.260 42 K C -0.112 176.369 176.600 -0.198 0.000 0.951 42 K CA -0.952 55.213 56.287 -0.203 0.000 0.826 42 K CB 0.476 32.917 32.500 -0.098 0.000 1.108 42 K HN 0.210 nan 8.250 nan 0.000 0.433 43 H N 5.182 124.231 119.070 -0.034 0.000 2.929 43 H HA 0.004 4.556 4.556 -0.006 0.000 0.317 43 H C 0.989 176.309 175.328 -0.014 0.000 1.031 43 H CA 0.352 56.388 56.048 -0.019 0.000 1.466 43 H CB 0.809 30.587 29.762 0.027 0.000 1.482 43 H HN 0.579 nan 8.280 nan 0.000 0.561 44 L N 4.061 125.339 121.223 0.092 0.000 2.375 44 L HA 0.147 4.483 4.340 -0.006 0.000 0.215 44 L C 1.159 178.133 176.870 0.173 0.000 1.108 44 L CA 0.659 55.534 54.840 0.058 0.000 0.830 44 L CB 0.161 42.117 42.059 -0.173 0.000 0.959 44 L HN 0.494 nan 8.230 nan 0.000 0.457 45 I N -3.702 116.927 120.570 0.099 0.000 3.239 45 I HA 0.396 4.563 4.170 -0.006 0.000 0.314 45 I C -0.854 175.210 176.117 -0.088 0.000 1.126 45 I CA -1.078 60.202 61.300 -0.032 0.000 0.973 45 I CB 1.926 39.830 38.000 -0.160 0.000 1.252 45 I HN -0.275 nan 8.210 nan 0.000 0.463 46 L N 1.764 122.880 121.223 -0.179 0.000 2.312 46 L HA 0.855 5.191 4.340 -0.006 0.000 0.281 46 L C 0.308 177.042 176.870 -0.226 0.000 1.070 46 L CA -0.270 54.356 54.840 -0.357 0.000 0.805 46 L CB 1.134 42.789 42.059 -0.674 0.000 1.174 46 L HN 0.964 nan 8.230 nan 0.000 0.434 47 G N 1.655 110.306 108.800 -0.249 0.000 2.559 47 G HA2 0.544 4.500 3.960 -0.006 0.000 0.291 47 G HA3 0.544 4.500 3.960 -0.006 0.000 0.291 47 G C -1.595 173.014 174.900 -0.485 0.000 1.424 47 G CA -0.575 44.381 45.100 -0.240 0.000 0.786 47 G HN 0.311 nan 8.290 nan 0.000 0.485 48 F N -0.884 118.971 119.950 -0.159 0.000 2.611 48 F HA 0.448 4.971 4.527 -0.006 0.000 0.374 48 F C 0.892 176.751 175.800 0.099 0.000 1.110 48 F CA -0.915 56.899 58.000 -0.310 0.000 1.090 48 F CB 1.859 40.404 39.000 -0.759 0.000 1.388 48 F HN 0.331 nan 8.300 nan 0.000 0.501 49 D N -0.461 120.101 120.400 0.271 0.000 2.369 49 D HA 0.081 4.718 4.640 -0.006 0.000 0.211 49 D C -0.199 176.119 176.300 0.030 0.000 1.077 49 D CA 0.559 54.719 54.000 0.267 0.000 0.842 49 D CB 0.646 41.570 40.800 0.206 0.000 0.947 49 D HN 0.378 nan 8.370 nan 0.000 0.509 50 S N -1.230 114.290 115.700 -0.301 0.000 2.565 50 S HA 0.553 5.019 4.470 -0.006 0.000 0.269 50 S C 0.735 174.921 174.600 -0.689 0.000 1.153 50 S CA -0.320 57.319 58.200 -0.936 0.000 0.835 50 S CB 1.871 64.792 63.200 -0.465 0.000 1.122 50 S HN -0.101 nan 8.310 nan 0.000 0.462 51 A N 1.634 123.966 122.820 -0.814 0.000 1.908 51 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 51 A C 2.004 179.575 177.584 -0.022 0.000 1.181 51 A CA 2.105 54.065 52.037 -0.128 0.000 0.627 51 A CB -1.020 17.938 19.000 -0.069 0.000 0.818 51 A HN 0.915 nan 8.150 nan 0.000 0.445 52 K N -0.342 119.970 120.400 -0.146 0.000 2.103 52 K HA -0.195 4.122 4.320 -0.006 0.000 0.207 52 K C 1.948 178.416 176.600 -0.219 0.000 1.048 52 K CA 1.706 57.906 56.287 -0.145 0.000 0.930 52 K CB -0.171 32.232 32.500 -0.163 0.000 0.716 52 K HN 0.643 nan 8.250 nan 0.000 0.444 53 E N -0.886 119.109 120.200 -0.341 0.000 2.153 53 E HA -0.206 4.141 4.350 -0.006 0.000 0.194 53 E C 1.751 177.881 176.600 -0.782 0.000 0.988 53 E CA 1.324 57.311 56.400 -0.689 0.000 0.811 53 E CB -0.047 29.095 29.700 -0.930 0.000 0.746 53 E HN 0.416 nan 8.360 nan 0.000 0.466 54 Y N 0.331 120.470 120.300 -0.268 0.000 2.220 54 Y HA -0.124 4.423 4.550 -0.006 0.000 0.291 54 Y C 2.127 177.970 175.900 -0.095 0.000 1.129 54 Y CA 0.812 58.900 58.100 -0.020 0.000 1.161 54 Y CB 0.007 38.562 38.460 0.158 0.000 0.997 54 Y HN 0.008 nan 8.280 nan 0.000 0.522 55 L N -0.479 120.766 121.223 0.035 0.000 2.217 55 L HA -0.143 4.193 4.340 -0.006 0.000 0.211 55 L C 1.821 178.633 176.870 -0.095 0.000 1.107 55 L CA 1.328 56.153 54.840 -0.025 0.000 0.783 55 L CB -0.300 41.741 42.059 -0.029 0.000 0.919 55 L HN 0.320 nan 8.230 nan 0.000 0.442 56 E N -0.328 119.769 120.200 -0.173 0.000 2.216 56 E HA -0.060 4.287 4.350 -0.006 0.000 0.192 56 E C 1.805 178.261 176.600 -0.239 0.000 0.973 56 E CA 0.396 56.679 56.400 -0.195 0.000 0.851 56 E CB 0.405 29.974 29.700 -0.219 0.000 0.804 56 E HN 0.424 nan 8.360 nan 0.000 0.477 57 K N 0.173 120.353 120.400 -0.367 0.000 2.102 57 K HA 0.027 4.343 4.320 -0.006 0.000 0.208 57 K C 0.192 176.679 176.600 -0.188 0.000 1.027 57 K CA 0.700 56.758 56.287 -0.382 0.000 0.958 57 K CB 0.432 32.468 32.500 -0.772 0.000 0.819 57 K HN -0.126 nan 8.250 nan 0.000 0.453 58 D N -1.518 118.835 120.400 -0.078 0.000 2.738 58 D HA 0.239 4.875 4.640 -0.006 0.000 0.218 58 D C -0.890 175.545 176.300 0.224 0.000 1.345 58 D CA -0.337 53.713 54.000 0.084 0.000 0.943 58 D CB 1.732 42.612 40.800 0.134 0.000 1.514 58 D HN 0.124 nan 8.370 nan 0.000 0.585 59 A N 3.137 126.000 122.820 0.072 0.000 2.238 59 A HA 0.072 4.389 4.320 -0.006 0.000 0.208 59 A C 0.941 178.592 177.584 0.111 0.000 1.177 59 A CA 0.514 52.630 52.037 0.131 0.000 0.804 59 A CB -0.488 18.532 19.000 0.032 0.000 0.823 59 A HN 0.657 nan 8.150 nan 0.000 0.482 60 Y N 0.529 120.954 120.300 0.208 0.000 2.269 60 Y HA 0.048 4.594 4.550 -0.006 0.000 0.294 60 Y C -1.303 174.652 175.900 0.092 0.000 1.120 60 Y CA -0.389 57.687 58.100 -0.039 0.000 1.159 60 Y CB -1.074 37.127 38.460 -0.432 0.000 1.024 60 Y HN 0.157 nan 8.280 nan 0.000 0.532 61 P HA -0.039 nan 4.420 nan 0.000 0.260 61 P C 0.860 178.386 177.300 0.377 0.000 1.172 61 P CA 2.021 65.463 63.100 0.569 0.000 0.760 61 P CB 0.258 32.220 31.700 0.435 0.000 0.773 62 G N 1.999 110.982 108.800 0.307 0.000 2.196 62 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.268 62 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.268 62 G C 0.511 175.477 174.900 0.110 0.000 0.975 62 G CA 0.243 45.429 45.100 0.143 0.000 0.648 62 G HN 0.881 nan 8.290 nan 0.000 0.538 63 A N -0.441 122.468 122.820 0.149 0.000 2.332 63 A HA 0.696 5.012 4.320 -0.006 0.000 0.258 63 A C 0.717 178.381 177.584 0.134 0.000 1.087 63 A CA 0.895 52.990 52.037 0.097 0.000 0.802 63 A CB 0.465 19.557 19.000 0.153 0.000 1.042 63 A HN 0.655 nan 8.150 nan 0.000 0.489 64 T N 1.154 115.749 114.554 0.069 0.000 2.749 64 T HA 0.456 4.803 4.350 -0.006 0.000 0.295 64 T C 0.019 174.819 174.700 0.167 0.000 0.936 64 T CA 0.122 62.295 62.100 0.121 0.000 1.060 64 T CB 0.187 69.046 68.868 -0.014 0.000 0.904 64 T HN 1.194 nan 8.240 nan 0.000 0.500 65 V N 1.615 121.589 119.914 0.099 0.000 2.628 65 V HA 1.090 5.207 4.120 -0.006 0.000 0.306 65 V C 0.108 176.186 176.094 -0.027 0.000 1.045 65 V CA -0.137 62.178 62.300 0.026 0.000 0.905 65 V CB 1.401 33.094 31.823 -0.217 0.000 0.997 65 V HN 1.046 nan 8.190 nan 0.000 0.436 66 G N 3.602 112.407 108.800 0.009 0.000 2.360 66 G HA2 0.396 4.353 3.960 -0.006 0.000 0.276 66 G HA3 0.396 4.353 3.960 -0.006 0.000 0.276 66 G C -2.864 171.973 174.900 -0.106 0.000 1.256 66 G CA 0.197 45.225 45.100 -0.119 0.000 0.890 66 G HN 0.481 nan 8.290 nan 0.000 0.486 67 P HA 0.075 nan 4.420 nan 0.000 0.221 67 P C 0.813 177.810 177.300 -0.505 0.000 1.145 67 P CA 1.870 64.694 63.100 -0.461 0.000 0.795 67 P CB -0.057 31.344 31.700 -0.499 0.000 0.775 68 T N -3.040 111.378 114.554 -0.227 0.000 2.809 68 T HA 0.746 5.093 4.350 -0.006 0.000 0.284 68 T C -0.288 174.400 174.700 -0.021 0.000 0.992 68 T CA -1.067 60.970 62.100 -0.105 0.000 0.957 68 T CB 1.691 70.609 68.868 0.083 0.000 0.942 68 T HN 0.025 nan 8.240 nan 0.000 0.439 69 A N 2.758 125.545 122.820 -0.056 0.000 2.331 69 A HA 0.928 5.245 4.320 -0.006 0.000 0.283 69 A C 1.079 178.749 177.584 0.144 0.000 1.142 69 A CA 0.310 52.395 52.037 0.080 0.000 0.812 69 A CB -0.326 18.648 19.000 -0.043 0.000 1.074 69 A HN 2.266 nan 8.150 nan 0.000 0.497 70 G N 1.426 110.394 108.800 0.280 0.000 2.466 70 G HA2 -0.018 3.938 3.960 -0.006 0.000 0.316 70 G HA3 -0.018 3.938 3.960 -0.006 0.000 0.316 70 G C -0.635 174.160 174.900 -0.175 0.000 1.270 70 G CA -0.658 44.415 45.100 -0.045 0.000 0.982 70 G HN 0.948 nan 8.290 nan 0.000 0.506 71 R N -0.676 119.725 120.500 -0.164 0.000 2.346 71 R HA 0.647 4.984 4.340 -0.006 0.000 0.311 71 R C -0.298 175.959 176.300 -0.071 0.000 0.983 71 R CA -0.612 55.407 56.100 -0.134 0.000 0.880 71 R CB 1.434 31.646 30.300 -0.147 0.000 1.100 71 R HN 0.416 nan 8.270 nan 0.000 0.453 72 I N 2.771 123.313 120.570 -0.046 0.000 2.355 72 I HA 0.172 4.338 4.170 -0.006 0.000 0.288 72 I C 0.235 176.333 176.117 -0.032 0.000 0.999 72 I CA -0.726 60.557 61.300 -0.028 0.000 1.163 72 I CB 1.588 39.582 38.000 -0.010 0.000 1.316 72 I HN 0.394 nan 8.210 nan 0.000 0.454 73 K N 6.674 127.054 120.400 -0.034 0.000 2.466 73 K HA -0.097 4.219 4.320 -0.006 0.000 0.278 73 K C 0.034 176.619 176.600 -0.024 0.000 1.048 73 K CA 0.612 56.880 56.287 -0.031 0.000 1.088 73 K CB 0.243 32.725 32.500 -0.030 0.000 0.884 73 K HN 0.623 nan 8.250 nan 0.000 0.478 74 D N 2.950 123.336 120.400 -0.022 0.000 3.059 74 D HA -0.207 4.429 4.640 -0.006 0.000 0.213 74 D C 0.698 176.987 176.300 -0.018 0.000 1.144 74 D CA 1.541 55.530 54.000 -0.018 0.000 0.975 74 D CB -1.374 39.416 40.800 -0.016 0.000 1.125 74 D HN 1.028 nan 8.370 nan 0.000 0.412 75 G N -0.131 108.656 108.800 -0.021 0.000 2.180 75 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.263 75 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.263 75 G C 0.208 175.089 174.900 -0.032 0.000 0.989 75 G CA 0.651 45.734 45.100 -0.029 0.000 0.692 75 G HN 0.529 nan 8.290 nan 0.000 0.526 76 L N 1.093 122.305 121.223 -0.019 0.000 2.265 76 L HA 0.657 4.994 4.340 -0.006 0.000 0.288 76 L C 0.542 177.413 176.870 0.003 0.000 1.058 76 L CA -0.679 54.157 54.840 -0.007 0.000 0.809 76 L CB 1.386 43.441 42.059 -0.007 0.000 1.179 76 L HN 0.431 nan 8.230 nan 0.000 0.429 77 V N 1.467 121.396 119.914 0.026 0.000 2.914 77 V HA 0.599 4.715 4.120 -0.006 0.000 0.314 77 V C -0.658 175.494 176.094 0.096 0.000 1.084 77 V CA -1.074 61.250 62.300 0.041 0.000 0.963 77 V CB 1.881 33.713 31.823 0.014 0.000 1.025 77 V HN 0.642 nan 8.190 nan 0.000 0.432 78 K N 3.010 123.460 120.400 0.083 0.000 2.265 78 K HA 0.716 5.032 4.320 -0.006 0.000 0.267 78 K C -1.253 175.422 176.600 0.126 0.000 0.994 78 K CA -0.464 55.890 56.287 0.111 0.000 0.860 78 K CB 1.505 34.044 32.500 0.065 0.000 1.099 78 K HN 0.741 nan 8.250 nan 0.000 0.448 79 I N 2.599 123.301 120.570 0.220 0.000 2.411 79 I HA 0.096 4.263 4.170 -0.006 0.000 0.284 79 I C -0.160 176.059 176.117 0.169 0.000 1.012 79 I CA -0.635 60.755 61.300 0.150 0.000 1.119 79 I CB 1.860 39.848 38.000 -0.020 0.000 1.261 79 I HN 0.621 nan 8.210 nan 0.000 0.448 80 S N 4.852 120.609 115.700 0.095 0.000 3.447 80 S HA -0.210 4.257 4.470 -0.006 0.000 0.371 80 S C 1.285 175.934 174.600 0.082 0.000 0.951 80 S CA 0.855 59.102 58.200 0.078 0.000 1.269 80 S CB -1.064 62.176 63.200 0.067 0.000 0.919 80 S HN 1.344 nan 8.310 nan 0.000 0.516 81 G N -0.148 108.694 108.800 0.070 0.000 2.184 81 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.264 81 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.264 81 G C -0.075 174.853 174.900 0.046 0.000 0.975 81 G CA 0.883 46.012 45.100 0.049 0.000 0.642 81 G HN 0.648 nan 8.290 nan 0.000 0.536 82 K N 0.650 121.105 120.400 0.092 0.000 2.221 82 K HA 0.398 4.715 4.320 -0.006 0.000 0.258 82 K C -1.123 175.493 176.600 0.027 0.000 0.944 82 K CA -0.860 55.438 56.287 0.019 0.000 0.823 82 K CB 1.054 33.546 32.500 -0.013 0.000 1.113 82 K HN 0.040 nan 8.250 nan 0.000 0.431 83 D N 1.802 122.135 120.400 -0.111 0.000 2.308 83 D HA 0.184 4.821 4.640 -0.006 0.000 0.251 83 D C -0.913 175.246 176.300 -0.235 0.000 1.127 83 D CA 0.434 54.390 54.000 -0.073 0.000 0.876 83 D CB 0.412 41.163 40.800 -0.081 0.000 1.176 83 D HN 0.237 nan 8.370 nan 0.000 0.446 84 Y N 1.258 121.532 120.300 -0.044 0.000 2.425 84 Y HA 0.416 4.966 4.550 -0.001 0.000 0.344 84 Y C -0.207 175.644 175.900 -0.082 0.000 0.969 84 Y CA -1.061 57.002 58.100 -0.062 0.000 1.052 84 Y CB 1.318 39.731 38.460 -0.078 0.000 1.215 84 Y HN 0.148 nan 8.280 nan 0.000 0.451 85 I N 4.351 124.951 120.570 0.051 0.000 2.336 85 I HA 0.329 4.496 4.170 -0.006 0.000 0.292 85 I C -0.409 175.688 176.117 -0.034 0.000 0.991 85 I CA -0.267 61.031 61.300 -0.002 0.000 1.227 85 I CB 0.714 38.704 38.000 -0.016 0.000 1.366 85 I HN 0.396 nan 8.210 nan 0.000 0.466 86 L N 4.570 125.738 121.223 -0.092 0.000 2.400 86 L HA 0.443 4.780 4.340 -0.006 0.000 0.264 86 L C 0.831 177.665 176.870 -0.060 0.000 1.061 86 L CA -0.993 53.748 54.840 -0.165 0.000 0.799 86 L CB 0.502 42.362 42.059 -0.331 0.000 1.240 86 L HN 0.578 nan 8.230 nan 0.000 0.461 87 N N 1.475 120.164 118.700 -0.019 0.000 2.359 87 N HA -0.074 4.662 4.740 -0.006 0.000 0.261 87 N C -0.946 174.586 175.510 0.037 0.000 1.267 87 N CA 0.282 53.353 53.050 0.036 0.000 0.864 87 N CB 0.532 39.073 38.487 0.091 0.000 1.063 87 N HN 0.530 nan 8.380 nan 0.000 0.474 88 Q N 2.576 122.393 119.800 0.028 0.000 2.398 88 Q HA 0.131 4.467 4.340 -0.006 0.000 0.251 88 Q C 0.245 176.267 176.000 0.036 0.000 0.999 88 Q CA -0.634 55.183 55.803 0.024 0.000 0.874 88 Q CB 0.677 29.421 28.738 0.010 0.000 1.215 88 Q HN 0.640 nan 8.270 nan 0.000 0.470 89 N N 1.448 120.176 118.700 0.047 0.000 2.205 89 N HA -0.039 4.697 4.740 -0.006 0.000 0.201 89 N C -0.221 175.316 175.510 0.046 0.000 1.128 89 N CA 0.021 53.106 53.050 0.059 0.000 0.867 89 N CB 0.758 39.303 38.487 0.096 0.000 0.996 89 N HN 0.476 nan 8.380 nan 0.000 0.503 90 E N 0.660 120.874 120.200 0.024 0.000 3.108 90 E HA 0.406 4.752 4.350 -0.006 0.000 0.228 90 E C 0.146 176.748 176.600 0.002 0.000 1.176 90 E CA -0.209 56.198 56.400 0.012 0.000 0.881 90 E CB -0.004 29.689 29.700 -0.012 0.000 1.354 90 E HN 0.307 nan 8.360 nan 0.000 0.400 91 G N 4.245 113.050 108.800 0.009 0.000 2.566 91 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.280 91 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.280 91 G C -1.650 173.251 174.900 0.001 0.000 1.225 91 G CA 0.022 45.124 45.100 0.004 0.000 0.966 91 G HN 0.506 nan 8.290 nan 0.000 0.560 92 P HA 0.168 nan 4.420 nan 0.000 0.249 92 P C 0.464 177.757 177.300 -0.011 0.000 1.241 92 P CA 0.741 63.837 63.100 -0.006 0.000 0.781 92 P CB 0.294 31.988 31.700 -0.010 0.000 1.088 93 Q N -0.216 119.576 119.800 -0.013 0.000 2.214 93 Q HA 0.395 4.732 4.340 -0.006 0.000 0.251 93 Q C -0.194 175.799 176.000 -0.012 0.000 0.936 93 Q CA 0.160 55.950 55.803 -0.022 0.000 0.894 93 Q CB 0.838 29.552 28.738 -0.040 0.000 1.252 93 Q HN -0.175 nan 8.270 nan 0.000 0.448 94 T N 2.551 117.097 114.554 -0.012 0.000 2.753 94 T HA 0.482 4.828 4.350 -0.006 0.000 0.297 94 T C -1.063 173.631 174.700 -0.011 0.000 0.981 94 T CA -0.456 61.652 62.100 0.013 0.000 0.956 94 T CB 0.069 68.953 68.868 0.026 0.000 0.936 94 T HN 0.337 nan 8.240 nan 0.000 0.463 95 L N 5.036 126.250 121.223 -0.016 0.000 2.322 95 L HA 0.488 4.825 4.340 -0.006 0.000 0.281 95 L C 0.005 176.864 176.870 -0.018 0.000 1.014 95 L CA -0.131 54.627 54.840 -0.136 0.000 0.815 95 L CB 0.347 42.297 42.059 -0.181 0.000 1.247 95 L HN 0.669 nan 8.230 nan 0.000 0.421 96 H N 4.531 123.592 119.070 -0.014 0.000 2.506 96 H HA -0.168 4.385 4.556 -0.006 0.000 0.323 96 H C 1.307 176.693 175.328 0.097 0.000 1.076 96 H CA 0.931 56.973 56.048 -0.010 0.000 1.108 96 H CB -1.254 28.432 29.762 -0.126 0.000 1.569 96 H HN 1.107 nan 8.280 nan 0.000 0.399 97 G N -1.688 107.255 108.800 0.238 0.000 2.184 97 G HA2 0.037 3.994 3.960 -0.006 0.000 0.264 97 G HA3 0.037 3.994 3.960 -0.006 0.000 0.264 97 G C 1.029 176.117 174.900 0.313 0.000 0.975 97 G CA 1.098 46.354 45.100 0.261 0.000 0.642 97 G HN 1.852 nan 8.290 nan 0.000 0.536 98 G N -0.765 108.188 108.800 0.255 0.000 2.631 98 G HA2 0.365 4.322 3.960 -0.006 0.000 0.504 98 G HA3 0.365 4.322 3.960 -0.006 0.000 0.504 98 G C -0.127 174.906 174.900 0.222 0.000 1.306 98 G CA 0.531 45.760 45.100 0.215 0.000 0.897 98 G HN 1.964 nan 8.290 nan 0.000 0.520 99 E N 0.366 120.665 120.200 0.165 0.000 2.390 99 E HA 0.458 4.804 4.350 -0.006 0.000 0.261 99 E C 0.081 176.754 176.600 0.123 0.000 1.076 99 E CA 0.297 56.783 56.400 0.144 0.000 0.905 99 E CB 0.504 30.260 29.700 0.094 0.000 0.984 99 E HN 0.612 nan 8.360 nan 0.000 0.427 100 E N 0.014 120.263 120.200 0.081 0.000 2.238 100 E HA -0.221 4.125 4.350 -0.006 0.000 0.219 100 E C -0.441 176.156 176.600 -0.005 0.000 1.275 100 E CA 0.940 57.334 56.400 -0.009 0.000 0.714 100 E CB -1.605 28.095 29.700 -0.001 0.000 1.154 100 E HN 0.548 nan 8.360 nan 0.000 0.363 101 S N -0.459 115.281 115.700 0.067 0.000 2.598 101 S HA 0.381 4.848 4.470 -0.006 0.000 0.267 101 S C 1.975 176.602 174.600 0.045 0.000 1.189 101 S CA 0.009 58.290 58.200 0.135 0.000 1.010 101 S CB 0.583 63.974 63.200 0.319 0.000 1.084 101 S HN 0.428 nan 8.310 nan 0.000 0.541 102 I N 0.944 121.623 120.570 0.181 0.000 2.381 102 I HA -0.213 3.953 4.170 -0.006 0.000 0.255 102 I C 2.049 178.384 176.117 0.364 0.000 1.140 102 I CA 2.140 63.581 61.300 0.235 0.000 1.404 102 I CB -0.881 37.295 38.000 0.292 0.000 1.075 102 I HN 0.767 nan 8.210 nan 0.000 0.433 103 H N 1.261 120.463 119.070 0.221 0.000 2.524 103 H HA -0.010 4.542 4.556 -0.006 0.000 0.282 103 H C 1.891 177.283 175.328 0.107 0.000 1.016 103 H CA 1.443 57.588 56.048 0.161 0.000 1.270 103 H CB -1.013 28.819 29.762 0.117 0.000 1.394 103 H HN 0.583 nan 8.280 nan 0.000 0.568 104 T N -1.966 112.322 114.554 -0.442 0.000 3.086 104 T HA 0.157 4.504 4.350 -0.006 0.000 0.250 104 T C 0.603 175.267 174.700 -0.061 0.000 1.074 104 T CA -0.592 61.340 62.100 -0.280 0.000 0.988 104 T CB 0.416 69.054 68.868 -0.383 0.000 0.988 104 T HN -0.014 nan 8.240 nan 0.000 0.530 105 K N 1.306 121.731 120.400 0.042 0.000 2.087 105 K HA 0.505 4.822 4.320 -0.006 0.000 0.255 105 K C -0.366 176.368 176.600 0.224 0.000 0.988 105 K CA -0.803 55.529 56.287 0.075 0.000 0.915 105 K CB 1.498 33.978 32.500 -0.033 0.000 1.043 105 K HN 0.251 nan 8.250 nan 0.000 0.457 106 L N 2.273 123.598 121.223 0.170 0.000 2.260 106 L HA 0.238 4.575 4.340 -0.006 0.000 0.289 106 L C -0.538 176.528 176.870 0.327 0.000 1.057 106 L CA -0.703 54.290 54.840 0.256 0.000 0.811 106 L CB 0.292 42.455 42.059 0.173 0.000 1.184 106 L HN 0.341 nan 8.230 nan 0.000 0.429 107 W N 2.055 123.437 121.300 0.137 0.000 2.375 107 W HA 0.420 5.077 4.660 -0.005 0.000 0.336 107 W C 0.770 177.459 176.519 0.284 0.000 1.160 107 W CA -0.860 56.601 57.345 0.193 0.000 1.266 107 W CB 0.874 30.475 29.460 0.235 0.000 1.195 107 W HN 0.417 nan 8.180 nan 0.000 0.599 108 T N -0.171 114.635 114.554 0.421 0.000 2.849 108 T HA 0.636 4.983 4.350 -0.006 0.000 0.284 108 T C -0.918 174.021 174.700 0.398 0.000 1.004 108 T CA -0.219 62.052 62.100 0.286 0.000 1.021 108 T CB 1.007 69.947 68.868 0.119 0.000 1.013 108 T HN 0.461 nan 8.240 nan 0.000 0.527 109 Y N -2.465 117.906 120.300 0.117 0.000 2.624 109 Y HA 0.777 5.323 4.550 -0.006 0.000 0.334 109 Y C -1.315 174.531 175.900 -0.090 0.000 1.155 109 Y CA -1.277 56.791 58.100 -0.052 0.000 1.046 109 Y CB 1.285 39.563 38.460 -0.302 0.000 1.316 109 Y HN 0.774 nan 8.280 nan 0.000 0.457 110 E N 1.421 121.634 120.200 0.022 0.000 2.331 110 E HA 0.613 4.959 4.350 -0.006 0.000 0.275 110 E C -1.721 174.898 176.600 0.032 0.000 0.895 110 E CA -1.204 55.184 56.400 -0.020 0.000 0.753 110 E CB 3.369 33.045 29.700 -0.040 0.000 1.216 110 E HN 0.547 nan 8.360 nan 0.000 0.434 111 V N 1.804 121.747 119.914 0.049 0.000 2.483 111 V HA 0.438 4.555 4.120 -0.006 0.000 0.295 111 V C -0.231 175.868 176.094 0.007 0.000 1.035 111 V CA -0.380 61.936 62.300 0.026 0.000 0.896 111 V CB 1.860 33.724 31.823 0.068 0.000 0.986 111 V HN 0.679 nan 8.190 nan 0.000 0.447 112 T N 2.906 117.459 114.554 -0.003 0.000 2.847 112 T HA 0.264 4.610 4.350 -0.006 0.000 0.291 112 T C -0.851 173.853 174.700 0.006 0.000 0.998 112 T CA -0.367 61.732 62.100 -0.000 0.000 0.967 112 T CB 1.084 69.948 68.868 -0.007 0.000 0.954 112 T HN 0.737 nan 8.240 nan 0.000 0.441 113 D N 3.315 123.721 120.400 0.010 0.000 2.347 113 D HA 0.245 4.882 4.640 -0.006 0.000 0.235 113 D C 0.424 176.728 176.300 0.006 0.000 1.149 113 D CA -0.506 53.502 54.000 0.013 0.000 0.850 113 D CB 0.718 41.528 40.800 0.017 0.000 1.061 113 D HN 0.434 nan 8.370 nan 0.000 0.487 114 L N 3.243 124.469 121.223 0.004 0.000 2.818 114 L HA 0.334 4.671 4.340 -0.006 0.000 0.243 114 L C 1.714 178.581 176.870 -0.005 0.000 1.185 114 L CA -0.021 54.818 54.840 -0.003 0.000 0.988 114 L CB -0.077 41.977 42.059 -0.008 0.000 1.292 114 L HN 0.716 nan 8.230 nan 0.000 0.519 115 G N 1.124 109.924 108.800 -0.001 0.000 4.951 115 G HA2 -0.423 3.533 3.960 -0.006 0.000 0.295 115 G HA3 -0.423 3.533 3.960 -0.006 0.000 0.295 115 G C 0.966 175.859 174.900 -0.011 0.000 1.540 115 G CA 0.390 45.488 45.100 -0.004 0.000 1.044 115 G HN 0.325 nan 8.290 nan 0.000 0.731 116 A N 1.122 123.929 122.820 -0.021 0.000 2.206 116 A HA 0.529 4.845 4.320 -0.006 0.000 0.211 116 A C 0.896 178.449 177.584 -0.052 0.000 1.158 116 A CA 2.157 54.172 52.037 -0.038 0.000 0.761 116 A CB -0.128 18.849 19.000 -0.039 0.000 0.801 116 A HN 0.887 nan 8.150 nan 0.000 0.473 117 E N -0.786 119.397 120.200 -0.029 0.000 2.308 117 E HA 0.536 4.883 4.350 -0.006 0.000 0.275 117 E C -2.022 174.586 176.600 0.014 0.000 0.890 117 E CA -0.512 55.877 56.400 -0.018 0.000 0.754 117 E CB 2.258 31.946 29.700 -0.019 0.000 1.207 117 E HN -0.061 nan 8.360 nan 0.000 0.426 118 V N 3.882 123.827 119.914 0.051 0.000 2.487 118 V HA 0.324 4.441 4.120 -0.006 0.000 0.298 118 V C -0.719 175.414 176.094 0.064 0.000 1.028 118 V CA -0.662 61.675 62.300 0.061 0.000 0.860 118 V CB 1.753 33.629 31.823 0.088 0.000 0.991 118 V HN 0.687 nan 8.190 nan 0.000 0.427 119 Q N 3.161 122.974 119.800 0.021 0.000 2.282 119 Q HA 0.688 5.025 4.340 -0.006 0.000 0.260 119 Q C -1.220 174.738 176.000 -0.070 0.000 0.964 119 Q CA -0.708 55.089 55.803 -0.010 0.000 0.880 119 Q CB 2.789 31.516 28.738 -0.017 0.000 1.286 119 Q HN 0.573 nan 8.270 nan 0.000 0.445 120 V N 2.647 122.469 119.914 -0.154 0.000 2.304 120 V HA 0.292 4.408 4.120 -0.006 0.000 0.278 120 V C -0.437 175.383 176.094 -0.456 0.000 1.018 120 V CA -0.740 61.347 62.300 -0.355 0.000 0.814 120 V CB 1.032 32.558 31.823 -0.495 0.000 1.021 120 V HN 0.604 nan 8.190 nan 0.000 0.440 121 K N 4.832 125.030 120.400 -0.337 0.000 2.253 121 K HA 0.582 4.899 4.320 -0.006 0.000 0.277 121 K C -1.289 175.203 176.600 -0.180 0.000 1.053 121 K CA -0.373 55.803 56.287 -0.185 0.000 0.892 121 K CB 0.585 33.055 32.500 -0.050 0.000 1.102 121 K HN 0.441 nan 8.250 nan 0.000 0.469 122 F N 1.655 121.659 119.950 0.091 0.000 2.421 122 F HA 0.357 4.880 4.527 -0.006 0.000 0.337 122 F C 0.300 176.365 175.800 0.441 0.000 1.105 122 F CA -0.533 57.614 58.000 0.244 0.000 1.049 122 F CB 2.101 41.117 39.000 0.027 0.000 1.139 122 F HN 0.339 nan 8.300 nan 0.000 0.479 123 S N 3.287 119.398 115.700 0.685 0.000 2.536 123 S HA 0.841 5.308 4.470 -0.006 0.000 0.298 123 S C -1.503 173.226 174.600 0.215 0.000 1.083 123 S CA -0.631 57.846 58.200 0.462 0.000 0.995 123 S CB 2.081 65.413 63.200 0.219 0.000 1.058 123 S HN 0.517 nan 8.310 nan 0.000 0.488 124 L N 2.169 123.315 121.223 -0.128 0.000 2.545 124 L HA 0.643 4.980 4.340 -0.006 0.000 0.258 124 L C -1.841 174.835 176.870 -0.323 0.000 0.942 124 L CA -0.423 54.114 54.840 -0.505 0.000 0.855 124 L CB 1.816 42.969 42.059 -1.510 0.000 1.374 124 L HN 0.479 nan 8.230 nan 0.000 0.411 125 V N 2.625 122.386 119.914 -0.255 0.000 2.417 125 V HA 0.561 4.677 4.120 -0.006 0.000 0.291 125 V C -0.016 175.977 176.094 -0.168 0.000 1.024 125 V CA -0.450 61.750 62.300 -0.167 0.000 0.861 125 V CB 1.595 33.354 31.823 -0.106 0.000 0.985 125 V HN 0.776 nan 8.190 nan 0.000 0.436 126 S N 4.768 120.385 115.700 -0.138 0.000 2.410 126 S HA 0.373 4.839 4.470 -0.006 0.000 0.304 126 S C 0.115 174.678 174.600 -0.062 0.000 1.095 126 S CA -0.746 57.393 58.200 -0.102 0.000 1.089 126 S CB -0.208 62.938 63.200 -0.089 0.000 0.968 126 S HN 0.814 nan 8.310 nan 0.000 0.480 127 N N 3.498 122.172 118.700 -0.044 0.000 2.416 127 N HA 0.080 4.817 4.740 -0.006 0.000 0.246 127 N C -0.380 175.132 175.510 0.003 0.000 1.260 127 N CA -0.095 52.942 53.050 -0.022 0.000 0.897 127 N CB 0.293 38.771 38.487 -0.014 0.000 1.110 127 N HN 0.673 nan 8.380 nan 0.000 0.439 128 D N 0.130 120.533 120.400 0.005 0.000 2.533 128 D HA 0.179 4.815 4.640 -0.006 0.000 0.236 128 D C 1.229 177.554 176.300 0.041 0.000 1.137 128 D CA 1.596 55.609 54.000 0.021 0.000 0.867 128 D CB 0.051 40.859 40.800 0.014 0.000 1.170 128 D HN 0.690 nan 8.370 nan 0.000 0.474 129 G N 2.569 111.408 108.800 0.065 0.000 2.205 129 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.261 129 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.261 129 G C 0.597 175.554 174.900 0.096 0.000 0.980 129 G CA 0.418 45.565 45.100 0.077 0.000 0.632 129 G HN 0.731 nan 8.290 nan 0.000 0.533 130 T N 1.705 116.321 114.554 0.105 0.000 2.831 130 T HA 0.324 4.671 4.350 -0.006 0.000 0.291 130 T C 1.082 175.910 174.700 0.213 0.000 0.981 130 T CA 0.976 63.146 62.100 0.117 0.000 1.174 130 T CB 0.265 69.180 68.868 0.077 0.000 0.929 130 T HN 0.588 nan 8.240 nan 0.000 0.532 131 N N 1.853 120.652 118.700 0.165 0.000 2.713 131 N HA -0.243 4.493 4.740 -0.006 0.000 0.251 131 N C 1.151 176.729 175.510 0.114 0.000 1.117 131 N CA 1.931 55.097 53.050 0.194 0.000 0.770 131 N CB -1.351 37.319 38.487 0.305 0.000 1.137 131 N HN 1.160 nan 8.380 nan 0.000 0.566 132 G N -2.727 106.118 108.800 0.075 0.000 2.217 132 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.246 132 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.246 132 G C -0.083 174.770 174.900 -0.077 0.000 0.990 132 G CA 0.198 45.287 45.100 -0.019 0.000 0.627 132 G HN 0.410 nan 8.290 nan 0.000 0.522 133 Y N 2.076 122.383 120.300 0.010 0.000 2.402 133 Y HA 0.449 4.997 4.550 -0.005 0.000 0.333 133 Y C -1.662 174.195 175.900 -0.071 0.000 1.076 133 Y CA -1.880 56.195 58.100 -0.042 0.000 1.299 133 Y CB 0.605 39.060 38.460 -0.008 0.000 1.197 133 Y HN 0.011 nan 8.280 nan 0.000 0.517 134 P HA 0.217 nan 4.420 nan 0.000 0.269 134 P C 0.259 177.559 177.300 0.000 0.000 1.209 134 P CA 0.273 63.338 63.100 -0.058 0.000 0.776 134 P CB 1.126 32.708 31.700 -0.198 0.000 0.876 135 G N 1.263 110.061 108.800 -0.002 0.000 2.604 135 G HA2 0.396 4.352 3.960 -0.006 0.000 0.242 135 G HA3 0.396 4.352 3.960 -0.006 0.000 0.242 135 G C -1.237 173.653 174.900 -0.018 0.000 1.208 135 G CA -0.773 44.316 45.100 -0.017 0.000 0.912 135 G HN 0.565 nan 8.290 nan 0.000 0.502 136 K N -0.315 120.070 120.400 -0.025 0.000 2.258 136 K HA 0.575 4.892 4.320 -0.006 0.000 0.264 136 K C -0.534 176.024 176.600 -0.069 0.000 1.007 136 K CA -0.132 56.132 56.287 -0.039 0.000 0.941 136 K CB 1.194 33.671 32.500 -0.038 0.000 0.966 136 K HN 0.326 nan 8.250 nan 0.000 0.480 137 I N 1.959 122.473 120.570 -0.093 0.000 2.389 137 I HA 0.161 4.327 4.170 -0.006 0.000 0.288 137 I C -0.508 175.521 176.117 -0.147 0.000 0.999 137 I CA -0.790 60.417 61.300 -0.155 0.000 1.129 137 I CB 1.734 39.610 38.000 -0.207 0.000 1.288 137 I HN 0.664 nan 8.210 nan 0.000 0.444 138 E N 7.677 127.794 120.200 -0.137 0.000 2.081 138 E HA 0.465 4.812 4.350 -0.006 0.000 0.281 138 E C -0.832 175.719 176.600 -0.083 0.000 0.986 138 E CA -0.326 56.019 56.400 -0.092 0.000 0.796 138 E CB 1.279 30.947 29.700 -0.055 0.000 1.085 138 E HN 0.491 nan 8.360 nan 0.000 0.398 139 M N 1.586 121.163 119.600 -0.038 0.000 2.578 139 M HA 0.422 4.899 4.480 -0.006 0.000 0.321 139 M C -0.238 176.205 176.300 0.240 0.000 1.182 139 M CA -0.797 54.560 55.300 0.094 0.000 0.965 139 M CB 2.109 34.836 32.600 0.211 0.000 1.694 139 M HN 0.368 nan 8.290 nan 0.000 0.461 140 S N 0.631 116.520 115.700 0.314 0.000 2.546 140 S HA 0.775 5.241 4.470 -0.006 0.000 0.272 140 S C -1.356 173.387 174.600 0.239 0.000 1.140 140 S CA -0.826 57.575 58.200 0.335 0.000 0.920 140 S CB 1.676 64.998 63.200 0.203 0.000 1.083 140 S HN 0.469 nan 8.310 nan 0.000 0.476 141 V N 2.731 122.741 119.914 0.160 0.000 2.407 141 V HA 0.558 4.674 4.120 -0.006 0.000 0.291 141 V C -0.356 175.641 176.094 -0.162 0.000 1.018 141 V CA -0.408 61.787 62.300 -0.175 0.000 0.842 141 V CB 1.763 33.353 31.823 -0.388 0.000 0.996 141 V HN 1.033 nan 8.190 nan 0.000 0.426 142 T N 4.653 119.057 114.554 -0.250 0.000 2.756 142 T HA 0.444 4.790 4.350 -0.006 0.000 0.290 142 T C -0.402 174.121 174.700 -0.295 0.000 0.985 142 T CA -0.352 61.644 62.100 -0.173 0.000 0.955 142 T CB 0.138 68.983 68.868 -0.038 0.000 0.930 142 T HN 0.549 nan 8.240 nan 0.000 0.451 143 H N 2.326 121.304 119.070 -0.154 0.000 2.517 143 H HA 0.548 5.101 4.556 -0.006 0.000 0.317 143 H C 0.247 175.503 175.328 -0.120 0.000 1.080 143 H CA -0.319 55.612 56.048 -0.195 0.000 1.301 143 H CB 1.380 30.630 29.762 -0.854 0.000 1.425 143 H HN 0.704 nan 8.280 nan 0.000 0.471 144 S N 3.077 118.924 115.700 0.245 0.000 2.570 144 S HA 0.624 5.091 4.470 -0.006 0.000 0.286 144 S C -1.158 173.714 174.600 0.454 0.000 1.099 144 S CA -0.867 57.475 58.200 0.237 0.000 0.913 144 S CB 2.353 65.626 63.200 0.122 0.000 1.085 144 S HN 0.347 nan 8.310 nan 0.000 0.480 145 F N 2.225 122.278 119.950 0.173 0.000 2.569 145 F HA 0.655 5.178 4.527 -0.006 0.000 0.312 145 F C -1.280 174.583 175.800 0.104 0.000 1.109 145 F CA -0.932 57.164 58.000 0.160 0.000 0.919 145 F CB 1.893 40.963 39.000 0.118 0.000 1.211 145 F HN 0.947 nan 8.300 nan 0.000 0.446 146 D N 2.057 122.197 120.400 -0.432 0.000 2.585 146 D HA 0.265 4.901 4.640 -0.006 0.000 0.254 146 D C 0.014 176.003 176.300 -0.518 0.000 1.067 146 D CA -0.499 53.288 54.000 -0.355 0.000 1.090 146 D CB 0.651 41.356 40.800 -0.158 0.000 1.408 146 D HN 0.318 nan 8.370 nan 0.000 0.554 147 D N -0.797 119.442 120.400 -0.267 0.000 2.350 147 D HA -0.062 4.575 4.640 -0.006 0.000 0.216 147 D C 0.156 176.356 176.300 -0.166 0.000 0.968 147 D CA 0.801 54.682 54.000 -0.198 0.000 0.894 147 D CB 0.000 40.738 40.800 -0.104 0.000 0.909 147 D HN 0.394 nan 8.370 nan 0.000 0.520 148 D N 0.474 120.775 120.400 -0.165 0.000 2.342 148 D HA 0.003 4.640 4.640 -0.006 0.000 0.221 148 D C 0.083 176.328 176.300 -0.092 0.000 1.101 148 D CA -0.110 53.831 54.000 -0.097 0.000 0.837 148 D CB 0.209 40.974 40.800 -0.058 0.000 0.938 148 D HN 0.007 nan 8.370 nan 0.000 0.508 149 N N 1.086 119.684 118.700 -0.169 0.000 2.776 149 N HA -0.167 4.569 4.740 -0.006 0.000 0.249 149 N C -0.555 175.151 175.510 0.327 0.000 1.111 149 N CA 0.725 53.817 53.050 0.071 0.000 0.711 149 N CB -1.268 37.324 38.487 0.175 0.000 1.065 149 N HN 0.400 nan 8.380 nan 0.000 0.556 150 K N 0.006 120.494 120.400 0.147 0.000 2.213 150 K HA 0.302 4.618 4.320 -0.006 0.000 0.270 150 K C -0.149 176.756 176.600 0.509 0.000 1.002 150 K CA -0.623 55.840 56.287 0.293 0.000 0.868 150 K CB 1.102 33.665 32.500 0.105 0.000 1.093 150 K HN 0.172 nan 8.250 nan 0.000 0.454 151 W N 5.676 127.198 121.300 0.370 0.000 2.294 151 W HA 0.328 4.984 4.660 -0.006 0.000 0.314 151 W C -0.955 175.719 176.519 0.259 0.000 1.044 151 W CA -1.203 56.302 57.345 0.266 0.000 1.284 151 W CB 0.561 29.908 29.460 -0.189 0.000 1.231 151 W HN 0.393 nan 8.180 nan 0.000 0.419 152 K N 6.618 127.135 120.400 0.195 0.000 2.207 152 K HA 0.632 4.949 4.320 -0.006 0.000 0.255 152 K C -1.143 175.404 176.600 -0.087 0.000 0.941 152 K CA -0.652 55.609 56.287 -0.043 0.000 0.825 152 K CB 1.065 33.579 32.500 0.024 0.000 1.119 152 K HN 0.552 nan 8.250 nan 0.000 0.430 153 I N 3.495 123.939 120.570 -0.210 0.000 2.382 153 I HA 0.229 4.395 4.170 -0.006 0.000 0.286 153 I C -0.890 175.093 176.117 -0.225 0.000 1.002 153 I CA -0.921 60.196 61.300 -0.305 0.000 1.135 153 I CB 1.425 39.207 38.000 -0.362 0.000 1.288 153 I HN 0.623 nan 8.210 nan 0.000 0.448 154 H N 6.152 124.996 119.070 -0.377 0.000 2.539 154 H HA 0.512 5.064 4.556 -0.006 0.000 0.332 154 H C -1.696 173.482 175.328 -0.250 0.000 1.031 154 H CA -0.495 55.435 56.048 -0.197 0.000 1.206 154 H CB 0.839 30.541 29.762 -0.100 0.000 1.446 154 H HN 0.353 nan 8.280 nan 0.000 0.496 155 Y N 2.573 122.628 120.300 -0.408 0.000 2.361 155 Y HA 0.424 4.971 4.550 -0.006 0.000 0.332 155 Y C 0.134 175.901 175.900 -0.222 0.000 1.101 155 Y CA -0.595 57.422 58.100 -0.139 0.000 1.137 155 Y CB 1.572 40.147 38.460 0.191 0.000 1.207 155 Y HN 0.587 nan 8.280 nan 0.000 0.463 156 E N 1.353 121.652 120.200 0.165 0.000 2.331 156 E HA 0.836 5.182 4.350 -0.006 0.000 0.275 156 E C -1.507 175.213 176.600 0.201 0.000 0.895 156 E CA -1.151 55.339 56.400 0.151 0.000 0.753 156 E CB 2.484 32.221 29.700 0.061 0.000 1.216 156 E HN 0.649 nan 8.360 nan 0.000 0.434 157 A N 2.634 125.535 122.820 0.135 0.000 2.589 157 A HA 0.760 5.077 4.320 -0.006 0.000 0.296 157 A C -1.520 175.990 177.584 -0.125 0.000 1.062 157 A CA -0.537 51.417 52.037 -0.139 0.000 0.686 157 A CB 1.091 19.640 19.000 -0.753 0.000 1.282 157 A HN 0.529 nan 8.150 nan 0.000 0.404 158 I N 1.081 121.551 120.570 -0.167 0.000 2.571 158 I HA 0.461 4.627 4.170 -0.006 0.000 0.289 158 I C -0.129 175.901 176.117 -0.144 0.000 1.115 158 I CA -0.441 60.790 61.300 -0.114 0.000 1.045 158 I CB 2.297 40.266 38.000 -0.052 0.000 1.238 158 I HN 0.560 nan 8.210 nan 0.000 0.424 159 S N 2.750 118.375 115.700 -0.126 0.000 2.501 159 S HA 0.339 4.806 4.470 -0.006 0.000 0.301 159 S C 0.206 174.771 174.600 -0.059 0.000 1.096 159 S CA -0.469 57.667 58.200 -0.106 0.000 1.063 159 S CB 1.540 64.670 63.200 -0.116 0.000 1.042 159 S HN 0.598 nan 8.310 nan 0.000 0.494 160 D N 2.219 122.590 120.400 -0.048 0.000 2.277 160 D HA 0.203 4.839 4.640 -0.006 0.000 0.208 160 D C -0.051 176.237 176.300 -0.020 0.000 0.962 160 D CA 1.140 55.123 54.000 -0.029 0.000 0.865 160 D CB 0.295 41.081 40.800 -0.024 0.000 0.939 160 D HN 0.434 nan 8.370 nan 0.000 0.510 161 K N 0.443 120.827 120.400 -0.026 0.000 2.477 161 K HA 0.229 4.545 4.320 -0.006 0.000 0.255 161 K C -1.272 175.310 176.600 -0.030 0.000 0.952 161 K CA -0.891 55.384 56.287 -0.019 0.000 0.826 161 K CB 2.052 34.542 32.500 -0.017 0.000 1.331 161 K HN -0.231 nan 8.250 nan 0.000 0.437 162 D N 1.590 121.978 120.400 -0.020 0.000 2.493 162 D HA 0.044 4.680 4.640 -0.006 0.000 0.240 162 D C 0.130 176.392 176.300 -0.064 0.000 1.142 162 D CA 1.026 55.013 54.000 -0.023 0.000 0.872 162 D CB 1.021 41.820 40.800 -0.001 0.000 1.173 162 D HN 0.411 nan 8.370 nan 0.000 0.467 163 T N -0.066 114.461 114.554 -0.045 0.000 2.612 163 T HA 0.589 4.935 4.350 -0.006 0.000 0.296 163 T C -1.463 173.248 174.700 0.018 0.000 1.148 163 T CA -0.527 61.541 62.100 -0.054 0.000 1.077 163 T CB 0.678 69.538 68.868 -0.012 0.000 1.591 163 T HN 0.135 nan 8.240 nan 0.000 0.479 164 V N 0.355 120.328 119.914 0.098 0.000 2.680 164 V HA 0.962 5.079 4.120 -0.006 0.000 0.309 164 V C -1.367 174.858 176.094 0.219 0.000 1.052 164 V CA -0.834 61.547 62.300 0.135 0.000 0.908 164 V CB 1.495 33.385 31.823 0.112 0.000 1.001 164 V HN 0.764 nan 8.190 nan 0.000 0.431 165 F N 3.421 123.316 119.950 -0.093 0.000 2.630 165 F HA 0.713 5.236 4.527 -0.007 0.000 0.325 165 F C -0.635 174.980 175.800 -0.307 0.000 1.184 165 F CA -0.406 57.441 58.000 -0.254 0.000 1.011 165 F CB 2.025 40.787 39.000 -0.396 0.000 1.268 165 F HN 0.820 nan 8.300 nan 0.000 0.480 166 N N 6.558 124.831 118.700 -0.712 0.000 3.029 166 N HA 0.288 5.024 4.740 -0.006 0.000 0.198 166 N C -3.340 171.870 175.510 -0.499 0.000 1.444 166 N CA -1.044 51.734 53.050 -0.454 0.000 0.784 166 N CB 1.568 39.956 38.487 -0.164 0.000 1.539 166 N HN 0.135 nan 8.380 nan 0.000 0.582 167 P HA 0.399 nan 4.420 nan 0.000 0.279 167 P C -0.440 176.594 177.300 -0.442 0.000 1.276 167 P CA -0.142 62.623 63.100 -0.559 0.000 0.801 167 P CB 1.813 33.135 31.700 -0.631 0.000 1.127 168 T N -1.916 112.488 114.554 -0.250 0.000 2.731 168 T HA 0.645 4.992 4.350 -0.006 0.000 0.300 168 T C -1.118 173.642 174.700 0.101 0.000 1.283 168 T CA -0.674 61.352 62.100 -0.123 0.000 1.005 168 T CB 0.857 69.682 68.868 -0.072 0.000 1.420 168 T HN 0.464 nan 8.240 nan 0.000 0.503 169 G N 0.531 109.456 108.800 0.208 0.000 2.417 169 G HA2 0.449 4.405 3.960 -0.006 0.000 0.320 169 G HA3 0.449 4.405 3.960 -0.006 0.000 0.320 169 G C -0.277 174.728 174.900 0.176 0.000 1.204 169 G CA -0.189 45.075 45.100 0.274 0.000 0.923 169 G HN 0.754 nan 8.290 nan 0.000 0.466 170 H N 3.073 122.181 119.070 0.064 0.000 2.605 170 H HA 0.194 4.746 4.556 -0.006 0.000 0.308 170 H C 0.747 176.046 175.328 -0.049 0.000 1.080 170 H CA -0.179 55.852 56.048 -0.029 0.000 1.119 170 H CB 0.415 30.154 29.762 -0.037 0.000 1.479 170 H HN 0.295 nan 8.280 nan 0.000 0.537 171 V N 1.282 121.224 119.914 0.047 0.000 2.963 171 V HA 0.012 4.128 4.120 -0.006 0.000 0.306 171 V C -0.801 175.147 176.094 -0.243 0.000 1.077 171 V CA 0.125 62.393 62.300 -0.053 0.000 1.124 171 V CB 0.565 32.311 31.823 -0.128 0.000 0.987 171 V HN 0.256 nan 8.190 nan 0.000 0.487 172 Y N 5.264 125.439 120.300 -0.208 0.000 2.350 172 Y HA 0.576 5.122 4.550 -0.006 0.000 0.338 172 Y C -0.184 175.517 175.900 -0.331 0.000 0.961 172 Y CA -0.404 57.591 58.100 -0.174 0.000 1.100 172 Y CB 1.626 40.031 38.460 -0.091 0.000 1.179 172 Y HN 0.570 nan 8.280 nan 0.000 0.454 173 F N 2.065 122.116 119.950 0.168 0.000 2.403 173 F HA 0.459 4.982 4.527 -0.006 0.000 0.326 173 F C 0.278 176.130 175.800 0.088 0.000 1.081 173 F CA -0.658 57.437 58.000 0.159 0.000 1.041 173 F CB 1.227 40.368 39.000 0.234 0.000 1.234 173 F HN 0.420 nan 8.300 nan 0.000 0.503 174 N N 2.164 121.052 118.700 0.314 0.000 2.932 174 N HA 0.136 4.872 4.740 -0.006 0.000 0.242 174 N C -0.244 175.446 175.510 0.299 0.000 1.351 174 N CA -0.097 53.090 53.050 0.229 0.000 0.785 174 N CB 0.441 38.953 38.487 0.043 0.000 1.501 174 N HN 0.598 nan 8.380 nan 0.000 0.584 175 L N 0.813 122.336 121.223 0.501 0.000 2.549 175 L HA 0.005 4.342 4.340 -0.006 0.000 0.229 175 L C 1.425 178.349 176.870 0.091 0.000 1.158 175 L CA 0.469 55.410 54.840 0.169 0.000 0.842 175 L CB -0.200 41.784 42.059 -0.124 0.000 0.952 175 L HN 0.380 nan 8.230 nan 0.000 0.452 176 N N 0.928 119.744 118.700 0.192 0.000 2.396 176 N HA -0.069 4.668 4.740 -0.006 0.000 0.180 176 N C 1.611 177.182 175.510 0.101 0.000 1.028 176 N CA 1.149 54.277 53.050 0.130 0.000 0.893 176 N CB 0.138 38.718 38.487 0.154 0.000 0.967 176 N HN 0.436 nan 8.380 nan 0.000 0.440 177 G N 1.104 109.976 108.800 0.120 0.000 2.153 177 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.252 177 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.252 177 G C -0.400 174.603 174.900 0.171 0.000 0.994 177 G CA 0.571 45.760 45.100 0.148 0.000 0.698 177 G HN 0.500 nan 8.290 nan 0.000 0.521 178 D N -1.166 119.303 120.400 0.115 0.000 2.763 178 D HA 0.634 5.271 4.640 -0.006 0.000 0.235 178 D C 0.986 177.305 176.300 0.032 0.000 1.334 178 D CA 0.390 54.448 54.000 0.097 0.000 0.950 178 D CB 0.932 41.789 40.800 0.095 0.000 1.433 178 D HN 0.485 nan 8.370 nan 0.000 0.580 179 A N 2.593 125.402 122.820 -0.019 0.000 2.076 179 A HA -0.114 4.202 4.320 -0.006 0.000 0.220 179 A C 1.797 179.360 177.584 -0.035 0.000 1.160 179 A CA 1.857 53.828 52.037 -0.110 0.000 0.653 179 A CB -0.381 18.508 19.000 -0.186 0.000 0.801 179 A HN 0.600 nan 8.150 nan 0.000 0.455 180 S N -0.644 115.067 115.700 0.017 0.000 2.603 180 S HA 0.089 4.555 4.470 -0.006 0.000 0.220 180 S C 0.234 174.852 174.600 0.029 0.000 0.967 180 S CA -0.064 58.153 58.200 0.028 0.000 0.920 180 S CB -0.160 63.066 63.200 0.043 0.000 0.773 180 S HN 0.589 nan 8.310 nan 0.000 0.529 181 E N 1.880 122.098 120.200 0.029 0.000 2.176 181 E HA 0.375 4.722 4.350 -0.006 0.000 0.267 181 E C -0.784 175.834 176.600 0.030 0.000 0.893 181 E CA -0.485 55.942 56.400 0.045 0.000 0.761 181 E CB 1.832 31.575 29.700 0.071 0.000 1.133 181 E HN 0.302 nan 8.360 nan 0.000 0.409 182 S N 1.386 117.103 115.700 0.029 0.000 2.572 182 S HA 0.011 4.477 4.470 -0.006 0.000 0.279 182 S C 1.065 175.677 174.600 0.019 0.000 1.341 182 S CA -0.619 57.585 58.200 0.007 0.000 1.043 182 S CB 0.869 64.082 63.200 0.021 0.000 0.887 182 S HN 0.446 nan 8.310 nan 0.000 0.516 183 V N 2.202 122.080 119.914 -0.059 0.000 3.636 183 V HA 0.148 4.265 4.120 -0.006 0.000 0.279 183 V C 1.680 177.780 176.094 0.010 0.000 1.263 183 V CA 1.054 63.190 62.300 -0.274 0.000 1.182 183 V CB -1.608 29.850 31.823 -0.608 0.000 0.955 183 V HN 0.983 nan 8.190 nan 0.000 0.443 184 E N 2.731 123.041 120.200 0.184 0.000 2.333 184 E HA -0.258 4.088 4.350 -0.006 0.000 0.198 184 E C 1.580 178.131 176.600 -0.082 0.000 1.007 184 E CA 1.492 58.025 56.400 0.222 0.000 0.845 184 E CB -0.536 29.371 29.700 0.345 0.000 0.766 184 E HN 0.758 nan 8.360 nan 0.000 0.507 185 N N 0.457 119.091 118.700 -0.110 0.000 2.398 185 N HA -0.055 4.681 4.740 -0.006 0.000 0.188 185 N C -0.436 175.155 175.510 0.134 0.000 1.122 185 N CA 0.157 53.042 53.050 -0.275 0.000 0.866 185 N CB -0.256 38.144 38.487 -0.145 0.000 0.970 185 N HN 0.170 nan 8.380 nan 0.000 0.462 186 H N -0.300 118.762 119.070 -0.013 0.000 2.505 186 H HA 0.654 5.207 4.556 -0.006 0.000 0.355 186 H C 0.567 175.917 175.328 0.037 0.000 1.179 186 H CA -0.334 55.722 56.048 0.012 0.000 1.343 186 H CB 1.084 30.826 29.762 -0.033 0.000 1.501 186 H HN 0.232 nan 8.280 nan 0.000 0.569 187 G N 0.769 109.620 108.800 0.085 0.000 2.379 187 G HA2 0.475 4.432 3.960 -0.006 0.000 0.327 187 G HA3 0.475 4.432 3.960 -0.006 0.000 0.327 187 G C -1.342 173.555 174.900 -0.004 0.000 1.145 187 G CA -0.434 44.737 45.100 0.118 0.000 0.905 187 G HN 0.463 nan 8.290 nan 0.000 0.466 188 L N 1.535 122.766 121.223 0.013 0.000 2.385 188 L HA 0.735 5.071 4.340 -0.006 0.000 0.273 188 L C -0.171 176.701 176.870 0.004 0.000 0.990 188 L CA -0.944 53.833 54.840 -0.105 0.000 0.821 188 L CB 1.945 43.731 42.059 -0.454 0.000 1.279 188 L HN 0.545 nan 8.230 nan 0.000 0.412 189 R N 4.586 125.045 120.500 -0.069 0.000 2.534 189 R HA 0.787 5.123 4.340 -0.006 0.000 0.301 189 R C -2.075 174.165 176.300 -0.100 0.000 0.961 189 R CA -0.781 55.300 56.100 -0.032 0.000 0.871 189 R CB 1.517 31.779 30.300 -0.063 0.000 1.170 189 R HN 0.687 nan 8.270 nan 0.000 0.446 190 L N 3.435 124.632 121.223 -0.044 0.000 2.516 190 L HA 0.481 4.818 4.340 -0.006 0.000 0.267 190 L C -1.024 175.830 176.870 -0.026 0.000 0.957 190 L CA -0.031 54.758 54.840 -0.085 0.000 0.860 190 L CB 2.068 44.036 42.059 -0.151 0.000 1.265 190 L HN 0.751 nan 8.230 nan 0.000 0.403 191 A N 4.516 127.308 122.820 -0.046 0.000 3.051 191 A HA 0.742 5.058 4.320 -0.006 0.000 0.257 191 A C 0.257 177.858 177.584 0.028 0.000 1.785 191 A CA 0.462 52.490 52.037 -0.016 0.000 1.420 191 A CB -1.013 17.960 19.000 -0.044 0.000 1.063 191 A HN 1.084 nan 8.150 nan 0.000 0.630 192 A N -0.339 122.523 122.820 0.071 0.000 2.381 192 A HA 0.625 4.942 4.320 -0.006 0.000 0.299 192 A C 0.629 178.302 177.584 0.148 0.000 1.049 192 A CA -0.245 51.874 52.037 0.138 0.000 0.715 192 A CB 1.026 20.175 19.000 0.249 0.000 1.222 192 A HN 0.334 nan 8.150 nan 0.000 0.428 193 S N 0.883 116.653 115.700 0.118 0.000 2.517 193 S HA 0.183 4.650 4.470 -0.006 0.000 0.214 193 S C 0.777 175.442 174.600 0.109 0.000 0.991 193 S CA 0.410 58.664 58.200 0.090 0.000 0.906 193 S CB 0.078 63.312 63.200 0.057 0.000 0.789 193 S HN 0.729 nan 8.310 nan 0.000 0.513 194 R N -0.029 120.562 120.500 0.151 0.000 2.836 194 R HA 0.666 5.002 4.340 -0.006 0.000 0.269 194 R C -1.133 175.300 176.300 0.221 0.000 1.010 194 R CA -0.809 55.391 56.100 0.167 0.000 0.930 194 R CB 1.780 32.147 30.300 0.111 0.000 1.218 194 R HN 0.306 nan 8.270 nan 0.000 0.473 195 F N -1.777 118.090 119.950 -0.138 0.000 2.692 195 F HA 0.764 5.288 4.527 -0.005 0.000 0.320 195 F C -1.414 174.266 175.800 -0.201 0.000 1.123 195 F CA -1.337 56.465 58.000 -0.330 0.000 0.961 195 F CB 1.469 39.975 39.000 -0.823 0.000 1.383 195 F HN 0.113 nan 8.300 nan 0.000 0.483 196 V N 3.115 122.599 119.914 -0.717 0.000 2.304 196 V HA 0.373 4.490 4.120 -0.006 0.000 0.278 196 V C -2.275 173.379 176.094 -0.732 0.000 1.018 196 V CA -1.798 60.150 62.300 -0.586 0.000 0.814 196 V CB 0.763 32.422 31.823 -0.274 0.000 1.021 196 V HN 0.527 nan 8.190 nan 0.000 0.440 197 P HA 0.290 nan 4.420 nan 0.000 0.272 197 P C -0.688 176.497 177.300 -0.190 0.000 1.230 197 P CA -0.193 62.634 63.100 -0.455 0.000 0.788 197 P CB 1.077 32.586 31.700 -0.318 0.000 0.949 198 L N 1.894 123.073 121.223 -0.074 0.000 2.325 198 L HA 0.339 4.675 4.340 -0.006 0.000 0.279 198 L C 2.065 178.909 176.870 -0.044 0.000 1.054 198 L CA -0.646 54.145 54.840 -0.083 0.000 0.804 198 L CB 1.006 42.999 42.059 -0.110 0.000 1.200 198 L HN 0.420 nan 8.230 nan 0.000 0.436 199 K N 0.990 121.361 120.400 -0.050 0.000 2.032 199 K HA -0.161 4.155 4.320 -0.006 0.000 0.209 199 K C -0.005 176.588 176.600 -0.011 0.000 1.048 199 K CA 2.081 58.350 56.287 -0.030 0.000 0.927 199 K CB 0.261 32.742 32.500 -0.032 0.000 0.712 199 K HN 0.925 nan 8.250 nan 0.000 0.441 200 D N -3.539 116.853 120.400 -0.013 0.000 3.435 200 D HA -0.150 4.486 4.640 -0.006 0.000 0.352 200 D C 0.338 176.636 176.300 -0.003 0.000 1.460 200 D CA -0.409 53.592 54.000 0.001 0.000 0.935 200 D CB -0.161 40.640 40.800 0.001 0.000 1.468 200 D HN 0.051 nan 8.370 nan 0.000 0.573 201 Q N -0.181 119.623 119.800 0.006 0.000 2.234 201 Q HA -0.180 4.156 4.340 -0.006 0.000 0.206 201 Q C 1.257 177.252 176.000 -0.010 0.000 0.980 201 Q CA 2.573 58.381 55.803 0.008 0.000 0.869 201 Q CB -0.699 28.050 28.738 0.018 0.000 0.912 201 Q HN 0.626 nan 8.270 nan 0.000 0.436 202 T N -2.513 112.030 114.554 -0.018 0.000 3.035 202 T HA -0.052 4.295 4.350 -0.006 0.000 0.268 202 T C 0.334 175.001 174.700 -0.055 0.000 1.109 202 T CA 0.976 63.058 62.100 -0.030 0.000 1.119 202 T CB -0.178 68.674 68.868 -0.027 0.000 0.900 202 T HN 0.649 nan 8.240 nan 0.000 0.503 203 E N 0.346 120.508 120.200 -0.062 0.000 3.547 203 E HA -0.159 4.187 4.350 -0.006 0.000 0.309 203 E C 0.119 176.654 176.600 -0.108 0.000 0.855 203 E CA 0.537 56.877 56.400 -0.099 0.000 1.122 203 E CB -2.326 27.299 29.700 -0.125 0.000 1.569 203 E HN 0.887 nan 8.360 nan 0.000 0.429 204 I N -1.571 118.950 120.570 -0.082 0.000 2.823 204 I HA 0.316 4.482 4.170 -0.006 0.000 0.290 204 I C 1.261 177.327 176.117 -0.084 0.000 1.091 204 I CA -1.172 60.081 61.300 -0.079 0.000 1.365 204 I CB 0.535 38.500 38.000 -0.058 0.000 1.427 204 I HN -0.123 nan 8.210 nan 0.000 0.583 205 V N 1.988 121.851 119.914 -0.085 0.000 2.740 205 V HA 0.189 4.306 4.120 -0.006 0.000 0.303 205 V C 1.442 177.489 176.094 -0.077 0.000 1.054 205 V CA -0.196 62.048 62.300 -0.094 0.000 1.106 205 V CB 0.747 32.515 31.823 -0.093 0.000 0.957 205 V HN 0.969 nan 8.190 nan 0.000 0.486 206 R N 2.837 123.285 120.500 -0.087 0.000 2.073 206 R HA 0.136 4.473 4.340 -0.006 0.000 0.234 206 R C 1.681 177.946 176.300 -0.057 0.000 1.134 206 R CA 1.932 57.992 56.100 -0.067 0.000 0.952 206 R CB -0.325 29.933 30.300 -0.071 0.000 0.850 206 R HN 1.311 nan 8.270 nan 0.000 0.433 207 G N -0.318 108.442 108.800 -0.067 0.000 2.738 207 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.195 207 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.195 207 G C -0.769 174.101 174.900 -0.050 0.000 1.001 207 G CA 0.053 45.123 45.100 -0.050 0.000 0.759 207 G HN 0.516 nan 8.290 nan 0.000 0.494 208 D N 0.252 120.613 120.400 -0.064 0.000 2.374 208 D HA 0.665 5.301 4.640 -0.006 0.000 0.239 208 D C -0.301 175.945 176.300 -0.090 0.000 0.991 208 D CA -0.913 53.051 54.000 -0.060 0.000 0.960 208 D CB 1.821 42.595 40.800 -0.043 0.000 1.284 208 D HN 0.223 nan 8.370 nan 0.000 0.512 209 I N 0.507 121.040 120.570 -0.062 0.000 2.389 209 I HA 0.281 4.447 4.170 -0.006 0.000 0.288 209 I C -0.596 175.513 176.117 -0.014 0.000 0.999 209 I CA -1.038 60.226 61.300 -0.060 0.000 1.129 209 I CB 2.005 39.987 38.000 -0.030 0.000 1.288 209 I HN 0.071 nan 8.210 nan 0.000 0.444 210 V N 5.017 124.940 119.914 0.015 0.000 2.555 210 V HA 0.241 4.357 4.120 -0.006 0.000 0.302 210 V C -0.061 176.143 176.094 0.184 0.000 1.038 210 V CA -0.740 61.628 62.300 0.112 0.000 0.887 210 V CB 2.087 34.019 31.823 0.180 0.000 0.991 210 V HN 0.669 nan 8.190 nan 0.000 0.434 211 D N 3.745 124.211 120.400 0.110 0.000 2.371 211 D HA 0.167 4.803 4.640 -0.006 0.000 0.256 211 D C 0.541 176.874 176.300 0.055 0.000 1.193 211 D CA -0.086 53.962 54.000 0.079 0.000 0.881 211 D CB 1.232 42.059 40.800 0.044 0.000 1.143 211 D HN 0.591 nan 8.370 nan 0.000 0.473 212 I N 0.536 121.119 120.570 0.022 0.000 3.974 212 I HA 0.214 4.380 4.170 -0.006 0.000 0.334 212 I C 0.563 176.640 176.117 -0.066 0.000 1.437 212 I CA -0.731 60.526 61.300 -0.072 0.000 1.113 212 I CB 0.050 37.923 38.000 -0.212 0.000 1.063 212 I HN -0.069 nan 8.210 nan 0.000 0.400 213 K N 3.393 123.775 120.400 -0.029 0.000 2.472 213 K HA 0.045 4.361 4.320 -0.006 0.000 0.280 213 K C 0.037 176.602 176.600 -0.059 0.000 1.028 213 K CA 0.287 56.551 56.287 -0.038 0.000 1.045 213 K CB -0.001 32.488 32.500 -0.019 0.000 0.902 213 K HN 0.386 nan 8.250 nan 0.000 0.478 214 N N 0.397 119.048 118.700 -0.082 0.000 2.776 214 N HA -0.154 4.583 4.740 -0.006 0.000 0.249 214 N C -0.174 175.274 175.510 -0.103 0.000 1.111 214 N CA 1.554 54.550 53.050 -0.090 0.000 0.711 214 N CB -1.609 36.841 38.487 -0.062 0.000 1.065 214 N HN 0.847 nan 8.380 nan 0.000 0.556 215 T N -4.241 110.233 114.554 -0.134 0.000 2.807 215 T HA 0.413 4.759 4.350 -0.006 0.000 0.277 215 T C 0.692 175.272 174.700 -0.200 0.000 1.006 215 T CA -0.654 61.362 62.100 -0.141 0.000 1.006 215 T CB 1.701 70.484 68.868 -0.141 0.000 1.274 215 T HN -0.207 nan 8.240 nan 0.000 0.569 216 D N -0.018 120.271 120.400 -0.185 0.000 2.378 216 D HA 0.046 4.682 4.640 -0.006 0.000 0.222 216 D C 1.377 177.495 176.300 -0.304 0.000 0.980 216 D CA 0.637 54.500 54.000 -0.228 0.000 0.907 216 D CB -0.023 40.695 40.800 -0.137 0.000 0.899 216 D HN 0.417 nan 8.370 nan 0.000 0.527 217 L N 0.230 121.304 121.223 -0.248 0.000 2.667 217 L HA 0.116 4.452 4.340 -0.006 0.000 0.232 217 L C 0.526 177.321 176.870 -0.126 0.000 1.138 217 L CA -0.217 54.547 54.840 -0.126 0.000 0.921 217 L CB 0.362 42.315 42.059 -0.178 0.000 1.180 217 L HN -0.237 nan 8.230 nan 0.000 0.487 218 D N 0.174 120.381 120.400 -0.322 0.000 2.365 218 D HA 0.092 4.728 4.640 -0.006 0.000 0.237 218 D C -0.075 175.982 176.300 -0.404 0.000 1.190 218 D CA -0.155 53.710 54.000 -0.224 0.000 0.867 218 D CB 0.610 41.303 40.800 -0.180 0.000 1.050 218 D HN -0.007 nan 8.370 nan 0.000 0.491 219 F N 2.517 122.404 119.950 -0.105 0.000 2.791 219 F HA 0.310 4.833 4.527 -0.006 0.000 0.308 219 F C 1.930 177.674 175.800 -0.094 0.000 1.138 219 F CA -0.506 57.423 58.000 -0.118 0.000 1.294 219 F CB 0.367 39.269 39.000 -0.164 0.000 0.975 219 F HN 0.230 nan 8.300 nan 0.000 0.512 220 R N -0.038 120.485 120.500 0.039 0.000 2.105 220 R HA -0.114 4.222 4.340 -0.006 0.000 0.239 220 R C 0.643 176.945 176.300 0.003 0.000 1.135 220 R CA 1.083 57.193 56.100 0.016 0.000 0.967 220 R CB -0.076 30.223 30.300 -0.001 0.000 0.861 220 R HN 0.328 nan 8.270 nan 0.000 0.442 221 Q N 0.597 120.390 119.800 -0.012 0.000 2.316 221 Q HA 0.115 4.452 4.340 -0.006 0.000 0.264 221 Q C -1.026 174.979 176.000 0.009 0.000 0.987 221 Q CA -0.386 55.410 55.803 -0.012 0.000 0.852 221 Q CB 1.892 30.612 28.738 -0.030 0.000 1.287 221 Q HN 0.059 nan 8.270 nan 0.000 0.448 222 E N 3.515 123.734 120.200 0.031 0.000 2.608 222 E HA -0.090 4.257 4.350 -0.006 0.000 0.259 222 E C -0.962 175.676 176.600 0.064 0.000 0.951 222 E CA 0.647 57.090 56.400 0.072 0.000 0.945 222 E CB 0.475 30.214 29.700 0.065 0.000 0.916 222 E HN 0.462 nan 8.360 nan 0.000 0.477 223 K N 3.296 123.777 120.400 0.135 0.000 2.536 223 K HA 0.242 4.558 4.320 -0.006 0.000 0.269 223 K C -0.864 175.823 176.600 0.145 0.000 0.965 223 K CA -1.045 55.277 56.287 0.059 0.000 0.860 223 K CB 1.189 33.623 32.500 -0.109 0.000 1.423 223 K HN 0.268 nan 8.250 nan 0.000 0.438 224 Q N 1.791 121.617 119.800 0.043 0.000 2.392 224 Q HA 0.091 4.427 4.340 -0.006 0.000 0.262 224 Q C 1.117 177.179 176.000 0.104 0.000 1.003 224 Q CA 0.153 56.005 55.803 0.083 0.000 0.888 224 Q CB 0.929 29.725 28.738 0.097 0.000 1.260 224 Q HN 0.683 nan 8.270 nan 0.000 0.435 225 L N 1.294 122.516 121.223 -0.001 0.000 2.275 225 L HA -0.209 4.127 4.340 -0.006 0.000 0.215 225 L C 2.239 178.862 176.870 -0.413 0.000 1.119 225 L CA 1.221 55.900 54.840 -0.269 0.000 0.790 225 L CB -0.329 41.446 42.059 -0.474 0.000 0.919 225 L HN 0.684 nan 8.230 nan 0.000 0.443 226 S N -0.648 115.022 115.700 -0.051 0.000 2.419 226 S HA -0.226 4.240 4.470 -0.006 0.000 0.235 226 S C 1.510 176.139 174.600 0.049 0.000 1.019 226 S CA 1.702 59.982 58.200 0.133 0.000 0.982 226 S CB -0.759 62.625 63.200 0.307 0.000 0.789 226 S HN 0.512 nan 8.310 nan 0.000 0.490 227 N N 2.268 120.958 118.700 -0.017 0.000 2.223 227 N HA 0.092 4.829 4.740 -0.006 0.000 0.185 227 N C 1.911 177.379 175.510 -0.069 0.000 1.016 227 N CA 1.229 54.247 53.050 -0.052 0.000 0.863 227 N CB -0.420 37.989 38.487 -0.130 0.000 0.983 227 N HN 0.603 nan 8.380 nan 0.000 0.429 228 A N 0.288 123.044 122.820 -0.107 0.000 1.874 228 A HA 0.040 4.357 4.320 -0.006 0.000 0.214 228 A C 1.801 179.375 177.584 -0.016 0.000 1.189 228 A CA 0.689 52.672 52.037 -0.090 0.000 0.615 228 A CB -0.822 18.106 19.000 -0.120 0.000 0.830 228 A HN 0.267 nan 8.150 nan 0.000 0.443 229 F N 0.511 120.453 119.950 -0.013 0.000 2.269 229 F HA -0.179 4.344 4.527 -0.006 0.000 0.301 229 F C 1.829 177.672 175.800 0.071 0.000 1.082 229 F CA 0.722 58.706 58.000 -0.026 0.000 1.360 229 F CB -0.087 38.874 39.000 -0.065 0.000 1.041 229 F HN 0.235 nan 8.300 nan 0.000 0.512 230 N N -0.205 118.638 118.700 0.239 0.000 2.353 230 N HA -0.033 4.704 4.740 -0.006 0.000 0.185 230 N C 0.636 176.213 175.510 0.113 0.000 1.098 230 N CA 0.177 53.329 53.050 0.170 0.000 0.872 230 N CB -0.033 38.530 38.487 0.127 0.000 0.970 230 N HN -0.047 nan 8.380 nan 0.000 0.467 231 S N 1.612 117.367 115.700 0.092 0.000 2.568 231 S HA 0.018 4.484 4.470 -0.006 0.000 0.282 231 S C 0.988 175.633 174.600 0.075 0.000 1.338 231 S CA -0.392 57.841 58.200 0.056 0.000 1.045 231 S CB 0.355 63.571 63.200 0.026 0.000 0.873 231 S HN 0.431 nan 8.310 nan 0.000 0.516 232 N N 3.682 122.414 118.700 0.053 0.000 2.214 232 N HA 0.130 4.866 4.740 -0.006 0.000 0.214 232 N C -0.138 175.404 175.510 0.054 0.000 1.132 232 N CA -0.141 52.945 53.050 0.060 0.000 0.856 232 N CB -0.408 38.110 38.487 0.052 0.000 1.020 232 N HN 0.532 nan 8.380 nan 0.000 0.509 233 M N 0.722 120.348 119.600 0.043 0.000 2.252 233 M HA -0.031 4.445 4.480 -0.006 0.000 0.329 233 M C 1.739 178.082 176.300 0.072 0.000 1.101 233 M CA 0.211 55.535 55.300 0.041 0.000 1.117 233 M CB 0.863 33.472 32.600 0.015 0.000 1.563 233 M HN 0.214 nan 8.290 nan 0.000 0.445 234 E N 2.247 122.492 120.200 0.074 0.000 2.097 234 E HA -0.269 4.077 4.350 -0.006 0.000 0.196 234 E C 1.361 178.037 176.600 0.127 0.000 1.000 234 E CA 1.794 58.248 56.400 0.090 0.000 0.804 234 E CB 0.090 29.836 29.700 0.078 0.000 0.740 234 E HN 0.701 nan 8.360 nan 0.000 0.454 235 Q N 0.126 120.019 119.800 0.154 0.000 2.170 235 Q HA -0.091 4.245 4.340 -0.006 0.000 0.203 235 Q C 2.453 178.604 176.000 0.252 0.000 0.976 235 Q CA 1.141 57.083 55.803 0.232 0.000 0.858 235 Q CB -0.147 28.777 28.738 0.309 0.000 0.907 235 Q HN 0.270 nan 8.270 nan 0.000 0.433 236 V N 1.260 121.280 119.914 0.176 0.000 2.358 236 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 236 V C 2.264 178.483 176.094 0.208 0.000 1.047 236 V CA 1.661 64.080 62.300 0.198 0.000 1.035 236 V CB -0.464 31.447 31.823 0.147 0.000 0.658 236 V HN 0.376 nan 8.190 nan 0.000 0.452 237 Q N -0.760 119.137 119.800 0.163 0.000 2.224 237 Q HA -0.173 4.163 4.340 -0.006 0.000 0.203 237 Q C 2.227 178.312 176.000 0.143 0.000 0.970 237 Q CA 1.229 57.118 55.803 0.143 0.000 0.865 237 Q CB -0.243 28.558 28.738 0.106 0.000 0.922 237 Q HN 0.520 nan 8.270 nan 0.000 0.445 238 L N 0.555 121.871 121.223 0.155 0.000 2.046 238 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 238 L C 1.947 178.902 176.870 0.142 0.000 1.077 238 L CA 1.657 56.579 54.840 0.136 0.000 0.747 238 L CB -0.192 41.953 42.059 0.144 0.000 0.896 238 L HN 0.194 nan 8.230 nan 0.000 0.432 239 V N -4.917 115.113 119.914 0.194 0.000 3.528 239 V HA 0.335 4.451 4.120 -0.006 0.000 0.294 239 V C 0.962 177.202 176.094 0.243 0.000 1.404 239 V CA 0.080 62.501 62.300 0.200 0.000 1.065 239 V CB -0.471 31.475 31.823 0.206 0.000 0.904 239 V HN 0.474 nan 8.190 nan 0.000 0.435 240 K N 0.750 121.299 120.400 0.249 0.000 3.117 240 K HA -0.039 4.277 4.320 -0.006 0.000 0.269 240 K C 0.473 177.337 176.600 0.440 0.000 1.098 240 K CA 0.999 57.474 56.287 0.313 0.000 0.785 240 K CB -1.633 31.040 32.500 0.288 0.000 1.242 240 K HN 1.419 nan 8.250 nan 0.000 0.491 241 G N -1.303 107.721 108.800 0.372 0.000 2.470 241 G HA2 0.234 4.190 3.960 -0.006 0.000 0.145 241 G HA3 0.234 4.190 3.960 -0.006 0.000 0.145 241 G C -1.382 173.714 174.900 0.325 0.000 1.223 241 G CA -0.558 44.747 45.100 0.341 0.000 1.058 241 G HN 0.104 nan 8.290 nan 0.000 0.469 242 I N 0.816 121.561 120.570 0.293 0.000 2.530 242 I HA 0.659 4.825 4.170 -0.006 0.000 0.297 242 I C -0.987 175.404 176.117 0.457 0.000 1.011 242 I CA -0.418 61.121 61.300 0.399 0.000 1.107 242 I CB 2.282 40.447 38.000 0.274 0.000 1.285 242 I HN 0.446 nan 8.210 nan 0.000 0.436 243 D N 3.349 124.095 120.400 0.577 0.000 3.784 243 D HA 0.226 4.862 4.640 -0.006 0.000 0.261 243 D C -1.122 175.110 176.300 -0.114 0.000 1.391 243 D CA -0.327 53.833 54.000 0.266 0.000 0.797 243 D CB 0.081 40.976 40.800 0.158 0.000 1.391 243 D HN 0.536 nan 8.370 nan 0.000 0.734 244 H N -1.137 118.073 119.070 0.234 0.000 3.008 244 H HA 0.608 5.160 4.556 -0.006 0.000 0.354 244 H C -2.542 172.859 175.328 0.122 0.000 1.252 244 H CA -1.533 54.577 56.048 0.105 0.000 1.117 244 H CB 1.822 31.632 29.762 0.080 0.000 1.857 244 H HN -0.100 nan 8.280 nan 0.000 0.547 245 P HA 0.233 nan 4.420 nan 0.000 0.288 245 P C -1.091 176.165 177.300 -0.073 0.000 1.267 245 P CA -0.284 62.874 63.100 0.097 0.000 0.815 245 P CB 0.622 32.327 31.700 0.009 0.000 0.989 246 F N 1.705 121.755 119.950 0.167 0.000 2.482 246 F HA 0.389 4.913 4.527 -0.006 0.000 0.331 246 F C 0.262 176.129 175.800 0.113 0.000 1.115 246 F CA -0.695 57.411 58.000 0.175 0.000 0.955 246 F CB 1.146 40.233 39.000 0.145 0.000 1.136 246 F HN -0.027 nan 8.300 nan 0.000 0.452 247 L N 5.037 126.387 121.223 0.212 0.000 2.281 247 L HA 0.360 4.696 4.340 -0.006 0.000 0.285 247 L C -0.303 176.647 176.870 0.134 0.000 1.074 247 L CA -0.630 54.292 54.840 0.137 0.000 0.817 247 L CB 0.559 42.668 42.059 0.084 0.000 1.168 247 L HN 0.458 nan 8.230 nan 0.000 0.434 248 L N 3.005 124.288 121.223 0.100 0.000 2.456 248 L HA 0.038 4.375 4.340 -0.006 0.000 0.272 248 L C 0.987 177.889 176.870 0.054 0.000 1.189 248 L CA -0.226 54.655 54.840 0.070 0.000 0.846 248 L CB 0.379 42.461 42.059 0.037 0.000 1.111 248 L HN 0.585 nan 8.230 nan 0.000 0.475 249 D N 0.694 121.120 120.400 0.044 0.000 2.120 249 D HA -0.052 4.584 4.640 -0.006 0.000 0.202 249 D C 0.426 176.739 176.300 0.022 0.000 0.972 249 D CA 1.429 55.450 54.000 0.034 0.000 0.837 249 D CB 0.218 41.035 40.800 0.029 0.000 0.989 249 D HN 0.538 nan 8.370 nan 0.000 0.469 250 Q N 0.205 120.013 119.800 0.013 0.000 2.325 250 Q HA 0.402 4.739 4.340 -0.006 0.000 0.270 250 Q C -1.136 174.868 176.000 0.008 0.000 1.020 250 Q CA -0.627 55.182 55.803 0.009 0.000 0.785 250 Q CB 2.269 31.009 28.738 0.004 0.000 1.259 250 Q HN -0.040 nan 8.270 nan 0.000 0.452 251 L N 1.595 122.825 121.223 0.012 0.000 2.399 251 L HA 0.832 5.168 4.340 -0.006 0.000 0.266 251 L C 0.487 177.366 176.870 0.014 0.000 1.114 251 L CA 0.478 55.326 54.840 0.012 0.000 0.804 251 L CB 1.602 43.670 42.059 0.015 0.000 1.146 251 L HN 0.738 nan 8.230 nan 0.000 0.451 252 G N 1.489 110.300 108.800 0.018 0.000 2.435 252 G HA2 0.037 3.994 3.960 -0.006 0.000 0.603 252 G HA3 0.037 3.994 3.960 -0.006 0.000 0.603 252 G C -0.338 174.591 174.900 0.049 0.000 1.496 252 G CA -0.670 44.446 45.100 0.027 0.000 0.896 252 G HN 0.519 nan 8.290 nan 0.000 0.657 253 L N 1.104 122.358 121.223 0.052 0.000 2.275 253 L HA 0.089 4.425 4.340 -0.006 0.000 0.215 253 L C 2.526 179.489 176.870 0.155 0.000 1.119 253 L CA 2.717 57.608 54.840 0.086 0.000 0.790 253 L CB -0.334 41.747 42.059 0.038 0.000 0.919 253 L HN 0.763 nan 8.230 nan 0.000 0.443 254 D N -1.267 119.200 120.400 0.111 0.000 2.277 254 D HA -0.156 4.480 4.640 -0.006 0.000 0.208 254 D C 0.912 177.353 176.300 0.235 0.000 0.962 254 D CA 0.295 54.369 54.000 0.123 0.000 0.865 254 D CB -0.074 40.758 40.800 0.053 0.000 0.939 254 D HN 0.247 nan 8.370 nan 0.000 0.510 255 K N 1.401 121.910 120.400 0.182 0.000 2.234 255 K HA 0.068 4.384 4.320 -0.006 0.000 0.282 255 K C -0.313 176.244 176.600 -0.072 0.000 1.039 255 K CA -0.360 55.980 56.287 0.090 0.000 0.928 255 K CB 1.274 33.782 32.500 0.013 0.000 1.039 255 K HN -0.032 nan 8.250 nan 0.000 0.470 256 E N 4.060 124.128 120.200 -0.220 0.000 2.029 256 E HA -0.046 4.301 4.350 -0.006 0.000 0.276 256 E C 0.431 176.750 176.600 -0.467 0.000 1.163 256 E CA -0.099 55.860 56.400 -0.734 0.000 0.909 256 E CB 0.620 30.050 29.700 -0.450 0.000 1.046 256 E HN 0.468 nan 8.360 nan 0.000 0.406 257 Q N 2.047 121.553 119.800 -0.489 0.000 2.212 257 Q HA 0.094 4.431 4.340 -0.006 0.000 0.199 257 Q C 0.163 175.992 176.000 -0.284 0.000 0.950 257 Q CA 0.673 56.301 55.803 -0.292 0.000 0.863 257 Q CB 0.618 29.225 28.738 -0.219 0.000 0.944 257 Q HN 0.480 nan 8.270 nan 0.000 0.465 258 A N 0.544 123.123 122.820 -0.401 0.000 2.572 258 A HA 0.724 5.040 4.320 -0.006 0.000 0.295 258 A C -1.199 176.112 177.584 -0.455 0.000 1.072 258 A CA -0.692 51.102 52.037 -0.405 0.000 0.691 258 A CB 1.986 20.692 19.000 -0.491 0.000 1.291 258 A HN 0.087 nan 8.150 nan 0.000 0.404 259 R N 1.251 121.527 120.500 -0.373 0.000 2.522 259 R HA 0.563 4.900 4.340 -0.006 0.000 0.283 259 R C -2.455 173.685 176.300 -0.267 0.000 1.074 259 R CA -0.616 55.296 56.100 -0.313 0.000 0.925 259 R CB 1.421 31.591 30.300 -0.216 0.000 1.205 259 R HN 0.706 nan 8.270 nan 0.000 0.436 260 L N 3.388 124.446 121.223 -0.274 0.000 2.305 260 L HA 0.560 4.896 4.340 -0.006 0.000 0.284 260 L C -1.225 175.535 176.870 -0.183 0.000 1.013 260 L CA 0.186 54.934 54.840 -0.154 0.000 0.819 260 L CB 2.118 44.131 42.059 -0.077 0.000 1.227 260 L HN 0.649 nan 8.230 nan 0.000 0.417 261 T N 5.496 119.899 114.554 -0.251 0.000 2.876 261 T HA 0.694 5.040 4.350 -0.006 0.000 0.289 261 T C -1.534 172.759 174.700 -0.678 0.000 1.014 261 T CA -0.382 61.462 62.100 -0.426 0.000 0.986 261 T CB 1.679 70.261 68.868 -0.476 0.000 1.021 261 T HN 0.465 nan 8.240 nan 0.000 0.458 262 L N 3.580 124.482 121.223 -0.536 0.000 2.541 262 L HA 0.447 4.783 4.340 -0.006 0.000 0.266 262 L C -0.183 176.621 176.870 -0.110 0.000 0.966 262 L CA 0.130 54.740 54.840 -0.383 0.000 0.871 262 L CB 0.543 42.299 42.059 -0.505 0.000 1.232 262 L HN 0.703 nan 8.230 nan 0.000 0.408 263 D N 1.960 122.475 120.400 0.192 0.000 3.845 263 D HA -0.285 4.352 4.640 -0.006 0.000 0.144 263 D C 0.069 176.407 176.300 0.063 0.000 0.889 263 D CA 1.791 55.895 54.000 0.173 0.000 1.096 263 D CB -0.120 40.756 40.800 0.126 0.000 0.515 263 D HN 0.695 nan 8.370 nan 0.000 0.525 264 D N 0.740 121.171 120.400 0.052 0.000 2.340 264 D HA 0.064 4.701 4.640 -0.006 0.000 0.220 264 D C 0.096 176.386 176.300 -0.017 0.000 1.039 264 D CA 0.692 54.710 54.000 0.031 0.000 0.866 264 D CB 0.167 41.001 40.800 0.057 0.000 0.913 264 D HN 0.137 nan 8.370 nan 0.000 0.523 265 T N 0.181 114.700 114.554 -0.058 0.000 2.824 265 T HA 0.477 4.823 4.350 -0.006 0.000 0.280 265 T C 0.025 174.651 174.700 -0.124 0.000 0.995 265 T CA -0.459 61.591 62.100 -0.083 0.000 1.009 265 T CB 2.110 70.915 68.868 -0.105 0.000 0.955 265 T HN -0.269 nan 8.240 nan 0.000 0.452 266 S N 2.324 117.972 115.700 -0.086 0.000 2.536 266 S HA 0.632 5.099 4.470 -0.006 0.000 0.287 266 S C -0.921 173.636 174.600 -0.072 0.000 1.101 266 S CA -0.805 57.336 58.200 -0.098 0.000 0.950 266 S CB 1.043 64.215 63.200 -0.046 0.000 1.056 266 S HN 0.483 nan 8.310 nan 0.000 0.481 267 I N 2.471 122.959 120.570 -0.136 0.000 2.389 267 I HA 0.429 4.595 4.170 -0.006 0.000 0.288 267 I C 0.008 176.040 176.117 -0.142 0.000 0.999 267 I CA -0.387 60.837 61.300 -0.126 0.000 1.129 267 I CB 1.367 39.162 38.000 -0.342 0.000 1.288 267 I HN 0.468 nan 8.210 nan 0.000 0.444 268 S N 5.078 120.789 115.700 0.017 0.000 2.509 268 S HA 0.694 5.160 4.470 -0.006 0.000 0.297 268 S C -0.192 174.328 174.600 -0.133 0.000 1.118 268 S CA -0.584 57.566 58.200 -0.083 0.000 1.074 268 S CB 2.361 65.637 63.200 0.128 0.000 1.038 268 S HN 0.309 nan 8.310 nan 0.000 0.498 269 V N 3.806 123.435 119.914 -0.474 0.000 2.448 269 V HA 0.574 4.690 4.120 -0.006 0.000 0.295 269 V C -1.197 174.480 176.094 -0.694 0.000 1.025 269 V CA -0.528 61.463 62.300 -0.516 0.000 0.859 269 V CB 0.740 32.213 31.823 -0.584 0.000 0.988 269 V HN 0.763 nan 8.190 nan 0.000 0.431 270 F N 2.159 121.940 119.950 -0.282 0.000 2.546 270 F HA 0.829 5.352 4.527 -0.006 0.000 0.320 270 F C 0.303 175.984 175.800 -0.198 0.000 1.076 270 F CA -0.466 57.424 58.000 -0.184 0.000 0.928 270 F CB 2.473 41.399 39.000 -0.123 0.000 1.189 270 F HN 0.480 nan 8.300 nan 0.000 0.465 271 T N -0.089 114.487 114.554 0.038 0.000 2.786 271 T HA 0.250 4.597 4.350 -0.006 0.000 0.316 271 T C -0.858 173.855 174.700 0.022 0.000 1.503 271 T CA -0.638 61.463 62.100 0.002 0.000 1.019 271 T CB 1.262 70.102 68.868 -0.045 0.000 1.415 271 T HN 0.701 nan 8.240 nan 0.000 0.496 272 D N 1.039 121.452 120.400 0.020 0.000 2.369 272 D HA 0.154 4.791 4.640 -0.006 0.000 0.211 272 D C 0.378 176.682 176.300 0.007 0.000 1.077 272 D CA -0.001 54.009 54.000 0.016 0.000 0.842 272 D CB 0.330 41.139 40.800 0.014 0.000 0.947 272 D HN 0.274 nan 8.370 nan 0.000 0.509 273 Q N 0.787 120.591 119.800 0.008 0.000 2.256 273 Q HA 0.267 4.604 4.340 -0.006 0.000 0.232 273 Q C -1.647 174.365 176.000 0.018 0.000 0.965 273 Q CA -1.672 54.138 55.803 0.012 0.000 0.908 273 Q CB 1.136 29.881 28.738 0.012 0.000 1.209 273 Q HN 0.046 nan 8.270 nan 0.000 0.489 274 P HA -0.004 nan 4.420 nan 0.000 0.235 274 P C 0.009 177.338 177.300 0.049 0.000 1.177 274 P CA 0.620 63.740 63.100 0.033 0.000 0.785 274 P CB 0.611 32.330 31.700 0.032 0.000 0.885 275 S N -0.837 114.897 115.700 0.057 0.000 2.651 275 S HA 0.668 5.135 4.470 -0.006 0.000 0.279 275 S C -1.196 173.467 174.600 0.106 0.000 1.148 275 S CA -0.866 57.389 58.200 0.091 0.000 0.837 275 S CB 1.278 64.535 63.200 0.096 0.000 1.138 275 S HN -0.129 nan 8.310 nan 0.000 0.478 276 I N 1.921 122.593 120.570 0.170 0.000 2.468 276 I HA 0.376 4.543 4.170 -0.006 0.000 0.285 276 I C -1.037 175.240 176.117 0.267 0.000 1.039 276 I CA -1.011 60.405 61.300 0.194 0.000 1.074 276 I CB 2.057 40.175 38.000 0.197 0.000 1.228 276 I HN 0.438 nan 8.210 nan 0.000 0.436 277 V N 7.423 127.452 119.914 0.190 0.000 2.432 277 V HA 0.360 4.476 4.120 -0.006 0.000 0.271 277 V C 0.204 176.388 176.094 0.151 0.000 1.046 277 V CA -0.086 62.325 62.300 0.186 0.000 0.945 277 V CB 1.337 33.214 31.823 0.090 0.000 0.992 277 V HN 0.476 nan 8.190 nan 0.000 0.471 278 I N 5.829 126.540 120.570 0.235 0.000 2.378 278 I HA 0.462 4.629 4.170 -0.006 0.000 0.291 278 I C -0.943 175.278 176.117 0.173 0.000 0.992 278 I CA -0.413 60.928 61.300 0.070 0.000 1.154 278 I CB 1.661 39.649 38.000 -0.020 0.000 1.315 278 I HN 0.526 nan 8.210 nan 0.000 0.448 279 F N 5.167 125.035 119.950 -0.135 0.000 2.539 279 F HA 0.369 4.893 4.527 -0.005 0.000 0.318 279 F C 0.513 176.274 175.800 -0.065 0.000 1.135 279 F CA -0.984 56.974 58.000 -0.070 0.000 0.915 279 F CB 1.793 40.745 39.000 -0.080 0.000 1.176 279 F HN 0.416 nan 8.300 nan 0.000 0.440 280 T N 3.088 117.315 114.554 -0.545 0.000 3.260 280 T HA 0.514 4.860 4.350 -0.006 0.000 0.254 280 T C 0.603 174.877 174.700 -0.711 0.000 0.951 280 T CA 0.006 61.832 62.100 -0.456 0.000 0.918 280 T CB -0.549 68.259 68.868 -0.100 0.000 1.098 280 T HN 1.667 nan 8.240 nan 0.000 0.563 281 A N 1.762 123.749 122.820 -1.388 0.000 2.362 281 A HA -0.168 4.148 4.320 -0.006 0.000 0.290 281 A C 0.670 177.632 177.584 -1.036 0.000 1.441 281 A CA 0.271 51.588 52.037 -1.200 0.000 0.743 281 A CB -2.296 16.543 19.000 -0.269 0.000 1.125 281 A HN 0.696 nan 8.150 nan 0.000 0.378 282 N N 0.328 118.406 118.700 -1.037 0.000 3.111 282 N HA 0.246 4.982 4.740 -0.006 0.000 0.302 282 N C 0.333 175.807 175.510 -0.061 0.000 1.317 282 N CA 0.249 53.040 53.050 -0.432 0.000 1.151 282 N CB -0.510 37.977 38.487 -0.001 0.000 1.456 282 N HN 0.697 nan 8.380 nan 0.000 0.547 283 F N 0.072 120.141 119.950 0.199 0.000 2.811 283 F HA 0.129 4.652 4.527 -0.006 0.000 0.301 283 F C 2.067 177.974 175.800 0.178 0.000 1.151 283 F CA -0.035 58.093 58.000 0.213 0.000 1.412 283 F CB -0.088 38.996 39.000 0.141 0.000 1.113 283 F HN 0.234 nan 8.300 nan 0.000 0.579 284 G N 1.901 110.940 108.800 0.399 0.000 2.583 284 G HA2 -0.443 3.514 3.960 -0.006 0.000 0.292 284 G HA3 -0.443 3.514 3.960 -0.006 0.000 0.292 284 G C 0.536 175.457 174.900 0.035 0.000 1.203 284 G CA 0.603 45.660 45.100 -0.071 0.000 0.987 284 G HN 0.421 nan 8.290 nan 0.000 0.554 285 D N 0.716 121.119 120.400 0.004 0.000 2.328 285 D HA 0.242 4.878 4.640 -0.006 0.000 0.226 285 D C 2.173 178.496 176.300 0.038 0.000 1.066 285 D CA 0.594 54.603 54.000 0.015 0.000 0.861 285 D CB 0.163 40.956 40.800 -0.011 0.000 0.912 285 D HN 0.467 nan 8.370 nan 0.000 0.521 286 L N 1.810 123.079 121.223 0.076 0.000 2.051 286 L HA -0.036 4.300 4.340 -0.006 0.000 0.214 286 L C 1.779 178.653 176.870 0.008 0.000 1.076 286 L CA 2.227 57.094 54.840 0.045 0.000 0.758 286 L CB -1.024 41.071 42.059 0.060 0.000 0.890 286 L HN 0.414 nan 8.230 nan 0.000 0.433 287 G N -0.489 108.327 108.800 0.027 0.000 2.273 287 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.280 287 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.280 287 G C 0.480 175.375 174.900 -0.009 0.000 1.047 287 G CA 0.502 45.611 45.100 0.016 0.000 0.869 287 G HN 0.532 nan 8.290 nan 0.000 0.502 288 T N 0.465 115.000 114.554 -0.032 0.000 2.934 288 T HA 0.273 4.619 4.350 -0.006 0.000 0.306 288 T C 1.160 175.846 174.700 -0.024 0.000 1.042 288 T CA 0.179 62.233 62.100 -0.076 0.000 1.145 288 T CB 0.666 69.468 68.868 -0.110 0.000 0.982 288 T HN 0.346 nan 8.240 nan 0.000 0.544 289 L N 4.014 125.164 121.223 -0.122 0.000 2.319 289 L HA 0.325 4.662 4.340 -0.006 0.000 0.280 289 L C -0.687 176.085 176.870 -0.163 0.000 1.099 289 L CA -0.389 54.402 54.840 -0.082 0.000 0.828 289 L CB 0.235 42.230 42.059 -0.106 0.000 1.150 289 L HN 0.668 nan 8.230 nan 0.000 0.442 290 Y N 2.827 123.087 120.300 -0.067 0.000 2.338 290 Y HA 0.293 4.840 4.550 -0.006 0.000 0.328 290 Y C 0.140 175.906 175.900 -0.223 0.000 0.965 290 Y CA -0.757 57.198 58.100 -0.243 0.000 1.208 290 Y CB 0.678 38.910 38.460 -0.380 0.000 1.132 290 Y HN 0.520 nan 8.280 nan 0.000 0.469 291 H N 2.789 121.928 119.070 0.116 0.000 2.770 291 H HA -0.195 4.357 4.556 -0.006 0.000 0.309 291 H C 0.297 175.664 175.328 0.066 0.000 1.206 291 H CA 0.985 57.081 56.048 0.080 0.000 1.147 291 H CB -1.257 28.557 29.762 0.088 0.000 1.422 291 H HN 0.875 nan 8.280 nan 0.000 0.420 292 E N -2.475 117.791 120.200 0.111 0.000 3.801 292 E HA -0.180 4.167 4.350 -0.006 0.000 0.319 292 E C 0.051 176.694 176.600 0.071 0.000 0.784 292 E CA 0.990 57.430 56.400 0.067 0.000 1.183 292 E CB -0.618 29.122 29.700 0.067 0.000 1.601 292 E HN 0.557 nan 8.360 nan 0.000 0.441 293 K N 1.094 121.554 120.400 0.100 0.000 2.185 293 K HA 0.357 4.673 4.320 -0.006 0.000 0.269 293 K C 0.344 176.995 176.600 0.085 0.000 0.987 293 K CA -0.572 55.769 56.287 0.091 0.000 0.865 293 K CB 1.732 34.296 32.500 0.107 0.000 1.090 293 K HN -0.059 nan 8.250 nan 0.000 0.450 294 K N 2.830 123.265 120.400 0.059 0.000 2.349 294 K HA -0.013 4.303 4.320 -0.006 0.000 0.289 294 K C 0.053 176.692 176.600 0.065 0.000 1.064 294 K CA -0.022 56.296 56.287 0.052 0.000 0.947 294 K CB 0.553 33.071 32.500 0.029 0.000 1.007 294 K HN 0.450 nan 8.250 nan 0.000 0.478 295 Q N 3.288 123.147 119.800 0.099 0.000 2.330 295 Q HA 0.066 4.402 4.340 -0.006 0.000 0.279 295 Q C -0.317 175.714 176.000 0.053 0.000 1.024 295 Q CA -0.513 55.334 55.803 0.074 0.000 0.900 295 Q CB 0.755 29.566 28.738 0.122 0.000 1.221 295 Q HN 0.483 nan 8.270 nan 0.000 0.396 296 V N 1.316 121.244 119.914 0.024 0.000 2.973 296 V HA 0.289 4.405 4.120 -0.006 0.000 0.314 296 V C -0.125 175.978 176.094 0.015 0.000 1.066 296 V CA -0.925 61.390 62.300 0.025 0.000 1.021 296 V CB 1.178 33.005 31.823 0.007 0.000 1.076 296 V HN 0.899 nan 8.190 nan 0.000 0.462 297 H N 2.017 121.007 119.070 -0.133 0.000 3.070 297 H HA 0.159 4.712 4.556 -0.006 0.000 0.313 297 H C 0.689 175.764 175.328 -0.421 0.000 0.997 297 H CA 1.680 57.543 56.048 -0.309 0.000 1.438 297 H CB -0.707 28.804 29.762 -0.419 0.000 1.455 297 H HN 1.023 nan 8.280 nan 0.000 0.575 298 H N 0.452 119.116 119.070 -0.676 0.000 3.109 298 H HA -0.151 4.402 4.556 -0.006 0.000 0.245 298 H C 1.333 176.452 175.328 -0.348 0.000 1.187 298 H CA 0.245 55.889 56.048 -0.674 0.000 1.136 298 H CB -1.345 27.754 29.762 -1.105 0.000 1.243 298 H HN 0.798 nan 8.280 nan 0.000 0.328 299 G N 0.591 109.305 108.800 -0.143 0.000 3.279 299 G HA2 0.456 4.412 3.960 -0.006 0.000 0.230 299 G HA3 0.456 4.412 3.960 -0.006 0.000 0.230 299 G C 0.656 175.468 174.900 -0.147 0.000 1.230 299 G CA 0.569 45.601 45.100 -0.114 0.000 0.891 299 G HN 0.685 nan 8.290 nan 0.000 0.518 300 G N -0.844 107.885 108.800 -0.119 0.000 2.387 300 G HA2 0.445 4.402 3.960 -0.006 0.000 0.294 300 G HA3 0.445 4.402 3.960 -0.006 0.000 0.294 300 G C -1.940 172.976 174.900 0.026 0.000 1.509 300 G CA -0.716 44.365 45.100 -0.031 0.000 0.806 300 G HN 0.500 nan 8.290 nan 0.000 0.546 301 I N 0.848 121.467 120.570 0.082 0.000 2.644 301 I HA 0.648 4.814 4.170 -0.006 0.000 0.291 301 I C 0.122 176.111 176.117 -0.213 0.000 1.180 301 I CA -0.586 60.638 61.300 -0.127 0.000 1.040 301 I CB 2.338 40.174 38.000 -0.273 0.000 1.255 301 I HN 0.900 nan 8.210 nan 0.000 0.422 302 T N 2.910 117.205 114.554 -0.432 0.000 2.944 302 T HA 0.618 4.964 4.350 -0.006 0.000 0.284 302 T C -0.693 173.655 174.700 -0.587 0.000 1.010 302 T CA -0.349 61.481 62.100 -0.450 0.000 1.025 302 T CB 1.331 69.851 68.868 -0.580 0.000 1.079 302 T HN 0.359 nan 8.240 nan 0.000 0.516 303 F N 0.316 120.337 119.950 0.118 0.000 2.931 303 F HA 0.319 4.842 4.527 -0.006 0.000 0.375 303 F C 0.071 175.970 175.800 0.166 0.000 1.243 303 F CA -0.879 57.218 58.000 0.161 0.000 1.206 303 F CB 1.116 40.292 39.000 0.295 0.000 1.643 303 F HN 0.600 nan 8.300 nan 0.000 0.593 304 E N 1.897 122.195 120.200 0.163 0.000 1.996 304 E HA 0.257 4.604 4.350 -0.006 0.000 0.280 304 E C -0.703 175.964 176.600 0.111 0.000 1.092 304 E CA -0.429 56.028 56.400 0.096 0.000 0.862 304 E CB 0.615 30.294 29.700 -0.034 0.000 1.066 304 E HN 0.374 nan 8.360 nan 0.000 0.396 305 C N 4.291 123.664 119.300 0.123 0.000 2.499 305 C HA 0.293 4.749 4.460 -0.006 0.000 0.386 305 C C 0.347 175.349 174.990 0.020 0.000 1.293 305 C CA -0.338 58.722 59.018 0.070 0.000 1.884 305 C CB -1.241 26.524 27.740 0.042 0.000 2.509 305 C HN 0.831 nan 8.230 nan 0.000 0.566 306 Q N 1.328 121.137 119.800 0.016 0.000 2.919 306 Q HA 0.504 4.840 4.340 -0.006 0.000 0.323 306 Q C -1.820 174.188 176.000 0.012 0.000 0.829 306 Q CA -0.894 54.901 55.803 -0.012 0.000 0.803 306 Q CB 0.669 29.384 28.738 -0.039 0.000 1.423 306 Q HN 0.259 nan 8.270 nan 0.000 0.478 307 V N 1.775 121.695 119.914 0.009 0.000 2.614 307 V HA 0.224 4.340 4.120 -0.006 0.000 0.291 307 V C 0.340 176.441 176.094 0.013 0.000 1.049 307 V CA 0.092 62.404 62.300 0.021 0.000 1.038 307 V CB 1.385 33.226 31.823 0.030 0.000 0.980 307 V HN 0.723 nan 8.190 nan 0.000 0.481 308 S N 6.925 122.636 115.700 0.018 0.000 2.552 308 S HA 0.137 4.603 4.470 -0.006 0.000 0.289 308 S C -2.030 172.566 174.600 -0.006 0.000 1.304 308 S CA -0.822 57.383 58.200 0.009 0.000 1.063 308 S CB 0.440 63.643 63.200 0.004 0.000 0.848 308 S HN 0.620 nan 8.310 nan 0.000 0.499 309 P HA 0.296 nan 4.420 nan 0.000 0.271 309 P C 0.869 178.147 177.300 -0.037 0.000 1.233 309 P CA 0.564 63.648 63.100 -0.027 0.000 0.789 309 P CB 0.168 31.842 31.700 -0.043 0.000 0.951 310 G N 0.300 109.078 108.800 -0.036 0.000 2.176 310 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.232 310 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.232 310 G C 1.124 176.009 174.900 -0.026 0.000 0.986 310 G CA 0.512 45.588 45.100 -0.040 0.000 0.643 310 G HN 0.604 nan 8.290 nan 0.000 0.522 311 S N 0.135 115.826 115.700 -0.015 0.000 2.440 311 S HA -0.056 4.411 4.470 -0.006 0.000 0.238 311 S C 1.724 176.322 174.600 -0.003 0.000 1.010 311 S CA 1.862 60.059 58.200 -0.005 0.000 0.972 311 S CB -0.120 63.084 63.200 0.006 0.000 0.774 311 S HN 0.514 nan 8.310 nan 0.000 0.501 312 E N 1.538 121.735 120.200 -0.005 0.000 2.110 312 E HA -0.103 4.243 4.350 -0.006 0.000 0.193 312 E C 2.106 178.702 176.600 -0.007 0.000 0.988 312 E CA 1.437 57.836 56.400 -0.002 0.000 0.804 312 E CB -0.298 29.400 29.700 -0.004 0.000 0.745 312 E HN 0.574 nan 8.360 nan 0.000 0.458 313 Q N -0.763 119.028 119.800 -0.015 0.000 2.396 313 Q HA 0.289 4.626 4.340 -0.006 0.000 0.209 313 Q C 0.014 176.003 176.000 -0.018 0.000 0.906 313 Q CA 0.440 56.232 55.803 -0.018 0.000 0.927 313 Q CB 0.866 29.588 28.738 -0.026 0.000 1.069 313 Q HN 0.215 nan 8.270 nan 0.000 0.523 314 I N 1.067 121.626 120.570 -0.018 0.000 2.698 314 I HA 0.207 4.373 4.170 -0.006 0.000 0.276 314 I C -1.995 174.117 176.117 -0.009 0.000 1.166 314 I CA -1.735 59.555 61.300 -0.018 0.000 1.101 314 I CB 1.769 39.752 38.000 -0.029 0.000 1.305 314 I HN -0.139 nan 8.210 nan 0.000 0.526 315 P HA -0.186 nan 4.420 nan 0.000 0.219 315 P C 1.013 178.316 177.300 0.005 0.000 1.144 315 P CA 1.381 64.483 63.100 0.003 0.000 0.806 315 P CB 0.318 32.021 31.700 0.005 0.000 0.771 316 E N -0.301 119.900 120.200 0.001 0.000 2.153 316 E HA -0.106 4.240 4.350 -0.006 0.000 0.194 316 E C 2.045 178.649 176.600 0.006 0.000 0.988 316 E CA 0.717 57.119 56.400 0.004 0.000 0.811 316 E CB -1.267 28.433 29.700 0.001 0.000 0.746 316 E HN 0.289 nan 8.360 nan 0.000 0.466 317 L N -0.613 120.611 121.223 0.002 0.000 2.187 317 L HA -0.034 4.302 4.340 -0.006 0.000 0.213 317 L C 1.271 178.149 176.870 0.014 0.000 1.100 317 L CA 0.990 55.833 54.840 0.005 0.000 0.765 317 L CB -0.592 41.465 42.059 -0.004 0.000 0.904 317 L HN 0.296 nan 8.230 nan 0.000 0.437 318 G N -1.032 107.777 108.800 0.016 0.000 2.325 318 G HA2 0.025 3.982 3.960 -0.006 0.000 0.285 318 G HA3 0.025 3.982 3.960 -0.006 0.000 0.285 318 G C -2.118 172.798 174.900 0.027 0.000 1.303 318 G CA -0.509 44.606 45.100 0.024 0.000 0.970 318 G HN -0.025 nan 8.290 nan 0.000 0.490 319 D N -0.268 120.155 120.400 0.037 0.000 2.686 319 D HA 0.518 5.154 4.640 -0.006 0.000 0.249 319 D C 1.026 177.363 176.300 0.061 0.000 1.260 319 D CA -0.420 53.606 54.000 0.043 0.000 0.910 319 D CB 1.107 41.932 40.800 0.042 0.000 1.323 319 D HN 0.910 nan 8.370 nan 0.000 0.561 320 I N 1.052 121.658 120.570 0.059 0.000 3.891 320 I HA 0.281 4.447 4.170 -0.006 0.000 0.331 320 I C 0.345 176.514 176.117 0.087 0.000 1.406 320 I CA -0.564 60.781 61.300 0.076 0.000 1.139 320 I CB -0.042 37.986 38.000 0.047 0.000 1.056 320 I HN 0.164 nan 8.210 nan 0.000 0.399 321 S N 1.830 117.576 115.700 0.077 0.000 2.585 321 S HA 0.495 4.961 4.470 -0.006 0.000 0.273 321 S C -0.560 174.095 174.600 0.091 0.000 1.339 321 S CA -0.595 57.647 58.200 0.070 0.000 1.028 321 S CB 1.949 65.180 63.200 0.051 0.000 0.906 321 S HN 0.404 nan 8.310 nan 0.000 0.528 322 L N 1.895 123.162 121.223 0.073 0.000 2.406 322 L HA 0.494 4.831 4.340 -0.006 0.000 0.270 322 L C -0.598 176.292 176.870 0.032 0.000 0.982 322 L CA -0.426 54.457 54.840 0.071 0.000 0.843 322 L CB 1.451 43.545 42.059 0.059 0.000 1.225 322 L HN 0.736 nan 8.230 nan 0.000 0.412 323 K N 3.773 124.194 120.400 0.036 0.000 2.326 323 K HA 0.515 4.831 4.320 -0.006 0.000 0.275 323 K C 0.134 176.738 176.600 0.007 0.000 1.018 323 K CA -0.113 56.187 56.287 0.021 0.000 0.962 323 K CB 0.934 33.449 32.500 0.025 0.000 0.953 323 K HN 0.802 nan 8.250 nan 0.000 0.475 324 A N 1.491 124.312 122.820 0.000 0.000 2.567 324 A HA 0.284 4.600 4.320 -0.006 0.000 0.240 324 A C 1.338 178.920 177.584 -0.004 0.000 1.053 324 A CA 1.026 53.058 52.037 -0.008 0.000 0.755 324 A CB -0.664 18.333 19.000 -0.005 0.000 0.978 324 A HN 0.969 nan 8.150 nan 0.000 0.507 325 G N 1.287 110.081 108.800 -0.011 0.000 2.253 325 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.251 325 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.251 325 G C 0.177 175.078 174.900 0.003 0.000 0.998 325 G CA 0.654 45.751 45.100 -0.005 0.000 0.621 325 G HN 1.531 nan 8.290 nan 0.000 0.524 326 E N 0.752 120.957 120.200 0.009 0.000 2.313 326 E HA 0.555 4.902 4.350 -0.006 0.000 0.276 326 E C 0.088 176.707 176.600 0.031 0.000 1.031 326 E CA -0.557 55.858 56.400 0.024 0.000 0.857 326 E CB 1.040 30.762 29.700 0.038 0.000 1.040 326 E HN 0.336 nan 8.360 nan 0.000 0.408 327 K N 3.992 124.416 120.400 0.040 0.000 2.262 327 K HA 0.072 4.389 4.320 -0.006 0.000 0.282 327 K C -1.379 175.277 176.600 0.095 0.000 1.066 327 K CA -0.647 55.673 56.287 0.054 0.000 0.901 327 K CB 0.466 32.992 32.500 0.042 0.000 1.089 327 K HN 0.617 nan 8.250 nan 0.000 0.476 328 Y N 3.563 123.857 120.300 -0.011 0.000 2.304 328 Y HA 0.175 4.722 4.550 -0.006 0.000 0.327 328 Y C -0.677 175.256 175.900 0.055 0.000 1.209 328 Y CA 0.281 58.404 58.100 0.039 0.000 1.299 328 Y CB 0.995 39.491 38.460 0.060 0.000 1.249 328 Y HN 0.604 nan 8.280 nan 0.000 0.519 329 Q N 3.556 122.973 119.800 -0.637 0.000 2.340 329 Q HA 0.783 5.119 4.340 -0.006 0.000 0.276 329 Q C -1.857 173.771 176.000 -0.620 0.000 1.048 329 Q CA -1.200 54.346 55.803 -0.430 0.000 0.832 329 Q CB 2.425 31.111 28.738 -0.086 0.000 1.373 329 Q HN 0.846 nan 8.270 nan 0.000 0.409 330 A N 1.084 123.742 122.820 -0.271 0.000 2.574 330 A HA 0.858 5.174 4.320 -0.006 0.000 0.297 330 A C -1.246 176.458 177.584 0.199 0.000 1.062 330 A CA -0.489 51.514 52.037 -0.057 0.000 0.686 330 A CB 2.193 21.175 19.000 -0.030 0.000 1.285 330 A HN 0.468 nan 8.150 nan 0.000 0.403 331 T N 1.625 116.290 114.554 0.186 0.000 2.991 331 T HA 0.699 5.045 4.350 -0.006 0.000 0.303 331 T C -0.773 173.987 174.700 0.100 0.000 1.015 331 T CA -0.257 61.963 62.100 0.199 0.000 1.007 331 T CB 1.751 70.720 68.868 0.169 0.000 1.034 331 T HN 0.690 nan 8.240 nan 0.000 0.446 332 T N 3.327 117.917 114.554 0.059 0.000 2.886 332 T HA 0.711 5.058 4.350 -0.006 0.000 0.292 332 T C -0.692 173.895 174.700 -0.189 0.000 1.012 332 T CA -0.538 61.521 62.100 -0.068 0.000 0.982 332 T CB 0.930 69.771 68.868 -0.045 0.000 1.018 332 T HN 0.453 nan 8.240 nan 0.000 0.451 333 I N 2.545 122.969 120.570 -0.243 0.000 2.533 333 I HA 0.431 4.597 4.170 -0.006 0.000 0.290 333 I C -1.433 174.540 176.117 -0.240 0.000 1.056 333 I CA -1.000 60.197 61.300 -0.171 0.000 1.057 333 I CB 1.999 39.986 38.000 -0.022 0.000 1.240 333 I HN 0.607 nan 8.210 nan 0.000 0.423 334 Y N 3.849 124.204 120.300 0.091 0.000 2.328 334 Y HA 0.454 5.000 4.550 -0.006 0.000 0.333 334 Y C 0.356 176.546 175.900 0.483 0.000 0.958 334 Y CA -0.658 57.621 58.100 0.299 0.000 1.167 334 Y CB 2.016 40.759 38.460 0.472 0.000 1.151 334 Y HN 0.511 nan 8.280 nan 0.000 0.470 335 S N 4.112 120.143 115.700 0.551 0.000 2.482 335 S HA 0.683 5.149 4.470 -0.006 0.000 0.303 335 S C -1.269 173.533 174.600 0.337 0.000 1.091 335 S CA -0.815 57.660 58.200 0.458 0.000 1.057 335 S CB 1.465 64.839 63.200 0.291 0.000 1.031 335 S HN 0.604 nan 8.310 nan 0.000 0.485 336 L N 4.079 125.447 121.223 0.242 0.000 2.289 336 L HA 0.639 4.976 4.340 -0.006 0.000 0.285 336 L C -0.803 175.886 176.870 -0.302 0.000 1.049 336 L CA 0.275 55.120 54.840 0.009 0.000 0.804 336 L CB 0.647 42.706 42.059 -0.001 0.000 1.195 336 L HN 0.852 nan 8.230 nan 0.000 0.428 337 H N 2.440 121.534 119.070 0.040 0.000 2.928 337 H HA 0.518 5.071 4.556 -0.006 0.000 0.371 337 H C -1.005 174.312 175.328 -0.018 0.000 1.186 337 H CA -0.716 55.345 56.048 0.020 0.000 1.134 337 H CB 2.329 32.101 29.762 0.017 0.000 1.824 337 H HN 0.547 nan 8.280 nan 0.000 0.554 338 T N 1.966 116.604 114.554 0.140 0.000 2.841 338 T HA 0.204 4.551 4.350 -0.006 0.000 0.283 338 T C -0.163 174.567 174.700 0.050 0.000 1.000 338 T CA -0.917 61.219 62.100 0.060 0.000 0.977 338 T CB 0.982 69.875 68.868 0.043 0.000 0.979 338 T HN 0.551 nan 8.240 nan 0.000 0.446 339 K N 1.691 122.104 120.400 0.022 0.000 3.071 339 K HA -0.169 4.147 4.320 -0.006 0.000 0.265 339 K C 0.642 177.214 176.600 -0.047 0.000 1.060 339 K CA -0.064 56.225 56.287 0.004 0.000 0.767 339 K CB -1.342 31.177 32.500 0.032 0.000 1.241 339 K HN 0.323 nan 8.250 nan 0.000 0.486 340 L N 0.817 122.002 121.223 -0.062 0.000 2.156 340 L HA -0.088 4.249 4.340 -0.006 0.000 0.208 340 L C 1.208 177.970 176.870 -0.180 0.000 1.095 340 L CA 1.923 56.694 54.840 -0.116 0.000 0.770 340 L CB -0.013 41.981 42.059 -0.108 0.000 0.914 340 L HN 0.485 nan 8.230 nan 0.000 0.439 341 E N -3.283 116.792 120.200 -0.209 0.000 2.456 341 E HA 0.246 4.593 4.350 -0.006 0.000 0.278 341 E C -1.161 175.236 176.600 -0.339 0.000 1.034 341 E CA -0.876 55.325 56.400 -0.332 0.000 0.846 341 E CB 0.566 30.161 29.700 -0.175 0.000 1.460 341 E HN -0.024 nan 8.360 nan 0.000 0.463 342 H N 0.947 119.976 119.070 -0.069 0.000 2.597 342 H HA 0.287 4.839 4.556 -0.006 0.000 0.303 342 H C -0.843 174.287 175.328 -0.330 0.000 1.057 342 H CA -0.220 55.696 56.048 -0.220 0.000 1.261 342 H CB 0.386 30.096 29.762 -0.086 0.000 1.397 342 H HN 0.414 nan 8.280 nan 0.000 0.461 343 H N 4.803 123.503 119.070 -0.616 0.000 2.953 343 H HA 0.173 4.725 4.556 -0.006 0.000 0.290 343 H C -1.125 173.862 175.328 -0.569 0.000 1.113 343 H CA -0.529 55.288 56.048 -0.384 0.000 1.454 343 H CB 0.224 29.925 29.762 -0.102 0.000 1.525 343 H HN 0.662 nan 8.280 nan 0.000 0.505 344 H N 5.497 124.302 119.070 -0.441 0.000 2.866 344 H HA 0.318 4.870 4.556 -0.006 0.000 0.287 344 H C -0.173 174.771 175.328 -0.640 0.000 1.106 344 H CA -0.461 55.374 56.048 -0.355 0.000 1.396 344 H CB 0.596 30.237 29.762 -0.201 0.000 1.469 344 H HN 0.678 nan 8.280 nan 0.000 0.500 345 H N 1.297 120.350 119.070 -0.028 0.000 2.906 345 H HA 0.330 4.882 4.556 -0.006 0.000 0.337 345 H C -0.277 175.146 175.328 0.159 0.000 1.257 345 H CA -0.612 55.432 56.048 -0.007 0.000 1.192 345 H CB 2.612 32.313 29.762 -0.101 0.000 1.912 345 H HN 0.744 nan 8.280 nan 0.000 0.573 346 H N -1.147 118.084 119.070 0.268 0.000 2.980 346 H HA 0.498 5.051 4.556 -0.006 0.000 0.367 346 H C -1.302 174.167 175.328 0.234 0.000 1.206 346 H CA -0.545 55.644 56.048 0.236 0.000 1.126 346 H CB 1.654 31.486 29.762 0.118 0.000 1.838 346 H HN 0.510 nan 8.280 nan 0.000 0.552 347 H N 0.000 119.271 119.070 0.336 0.000 2.539 347 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.177 56.048 0.215 0.000 1.023 347 H CB 0.000 29.844 29.762 0.137 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496