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 1nsr_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG INHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE HHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.227 63.200 0.046 0.000 0.593 3 I N 0.913 121.515 120.570 0.053 0.000 2.545 3 I HA 0.624 4.791 4.170 -0.006 0.000 0.292 3 I C -0.719 175.425 176.117 0.044 0.000 1.040 3 I CA -0.593 60.739 61.300 0.053 0.000 1.068 3 I CB 2.158 40.192 38.000 0.055 0.000 1.251 3 I HN 0.465 nan 8.210 nan 0.000 0.424 4 K N 6.261 126.684 120.400 0.039 0.000 2.426 4 K HA 0.736 5.053 4.320 -0.006 0.000 0.251 4 K C -1.285 175.338 176.600 0.038 0.000 0.941 4 K CA -0.701 55.608 56.287 0.037 0.000 0.808 4 K CB 3.098 35.615 32.500 0.028 0.000 1.265 4 K HN 0.446 nan 8.250 nan 0.000 0.432 5 I N 1.864 122.465 120.570 0.052 0.000 2.647 5 I HA 0.505 4.672 4.170 -0.006 0.000 0.295 5 I C -0.531 175.631 176.117 0.075 0.000 1.078 5 I CA -0.712 60.628 61.300 0.067 0.000 1.048 5 I CB 2.263 40.328 38.000 0.107 0.000 1.239 5 I HN 0.603 nan 8.210 nan 0.000 0.421 6 R N 2.574 123.126 120.500 0.086 0.000 2.716 6 R HA 0.442 4.779 4.340 -0.006 0.000 0.271 6 R C -1.884 174.499 176.300 0.139 0.000 1.028 6 R CA -1.054 55.107 56.100 0.102 0.000 0.883 6 R CB 0.809 31.165 30.300 0.093 0.000 1.250 6 R HN 0.532 nan 8.270 nan 0.000 0.465 7 D N 0.766 121.249 120.400 0.139 0.000 2.424 7 D HA -0.025 4.612 4.640 -0.006 0.000 0.244 7 D C -0.394 176.048 176.300 0.237 0.000 1.134 7 D CA -0.196 53.902 54.000 0.164 0.000 0.881 7 D CB 0.860 41.729 40.800 0.115 0.000 1.191 7 D HN 0.468 nan 8.370 nan 0.000 0.445 8 F N 0.696 120.686 119.950 0.067 0.000 2.704 8 F HA 0.304 4.827 4.527 -0.006 0.000 0.304 8 F C 0.727 176.566 175.800 0.065 0.000 1.094 8 F CA 0.696 58.735 58.000 0.066 0.000 1.275 8 F CB 0.537 39.579 39.000 0.071 0.000 1.073 8 F HN 0.809 nan 8.300 nan 0.000 0.586 9 G N 0.238 109.081 108.800 0.072 0.000 2.528 9 G HA2 0.030 3.987 3.960 -0.006 0.000 0.681 9 G HA3 0.030 3.987 3.960 -0.006 0.000 0.681 9 G C 0.179 175.095 174.900 0.027 0.000 1.340 9 G CA -0.577 44.509 45.100 -0.024 0.000 0.855 9 G HN 0.428 nan 8.290 nan 0.000 0.649 10 L N -0.314 120.917 121.223 0.013 0.000 4.555 10 L HA -0.255 4.081 4.340 -0.006 0.000 0.431 10 L C 2.083 178.987 176.870 0.057 0.000 1.136 10 L CA 1.718 56.573 54.840 0.025 0.000 0.972 10 L CB -1.427 40.643 42.059 0.018 0.000 1.999 10 L HN 2.920 nan 8.230 nan 0.000 0.900 11 G N -1.219 107.627 108.800 0.078 0.000 2.201 11 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.212 11 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.212 11 G C 0.255 175.243 174.900 0.146 0.000 0.994 11 G CA 0.421 45.580 45.100 0.098 0.000 0.644 11 G HN 0.898 nan 8.290 nan 0.000 0.508 12 S N 0.276 116.080 115.700 0.174 0.000 2.632 12 S HA 0.704 5.171 4.470 -0.006 0.000 0.267 12 S C -0.566 174.193 174.600 0.264 0.000 1.276 12 S CA -0.205 58.135 58.200 0.233 0.000 0.998 12 S CB 2.198 65.561 63.200 0.272 0.000 0.953 12 S HN 0.173 nan 8.310 nan 0.000 0.547 13 D N 0.091 120.638 120.400 0.246 0.000 2.350 13 D HA 0.544 5.180 4.640 -0.006 0.000 0.238 13 D C -1.139 175.188 176.300 0.044 0.000 0.989 13 D CA -0.471 53.645 54.000 0.195 0.000 0.921 13 D CB 1.651 42.590 40.800 0.232 0.000 1.297 13 D HN 0.447 nan 8.370 nan 0.000 0.490 14 L N 1.353 122.569 121.223 -0.011 0.000 2.325 14 L HA 0.473 4.810 4.340 -0.006 0.000 0.281 14 L C -1.340 175.461 176.870 -0.115 0.000 1.004 14 L CA -0.413 54.298 54.840 -0.215 0.000 0.823 14 L CB 1.014 42.937 42.059 -0.226 0.000 1.236 14 L HN 0.249 nan 8.230 nan 0.000 0.415 15 I N 4.064 124.550 120.570 -0.140 0.000 2.354 15 I HA 0.420 4.586 4.170 -0.006 0.000 0.286 15 I C -0.223 175.859 176.117 -0.059 0.000 1.007 15 I CA 0.210 61.469 61.300 -0.069 0.000 1.167 15 I CB 1.538 39.487 38.000 -0.084 0.000 1.320 15 I HN 0.514 nan 8.210 nan 0.000 0.458 16 S N 7.180 122.853 115.700 -0.044 0.000 2.449 16 S HA 0.738 5.205 4.470 -0.006 0.000 0.310 16 S C -0.376 174.221 174.600 -0.006 0.000 1.096 16 S CA -0.721 57.440 58.200 -0.064 0.000 1.095 16 S CB 0.990 64.153 63.200 -0.062 0.000 1.007 16 S HN 0.338 nan 8.310 nan 0.000 0.474 17 L N 2.324 123.543 121.223 -0.007 0.000 2.346 17 L HA 0.685 5.021 4.340 -0.006 0.000 0.274 17 L C -0.275 176.659 176.870 0.108 0.000 1.007 17 L CA -0.697 54.192 54.840 0.082 0.000 0.818 17 L CB 1.861 44.026 42.059 0.178 0.000 1.284 17 L HN 0.457 nan 8.230 nan 0.000 0.424 18 T N 1.184 115.827 114.554 0.148 0.000 2.841 18 T HA 0.345 4.691 4.350 -0.006 0.000 0.285 18 T C -0.334 174.484 174.700 0.197 0.000 0.991 18 T CA -0.831 61.371 62.100 0.169 0.000 0.966 18 T CB 1.411 70.338 68.868 0.099 0.000 0.962 18 T HN 0.696 nan 8.240 nan 0.000 0.438 19 N N 1.877 120.730 118.700 0.255 0.000 2.476 19 N HA 0.228 4.964 4.740 -0.006 0.000 0.287 19 N C 1.102 176.657 175.510 0.076 0.000 1.262 19 N CA -1.060 52.064 53.050 0.123 0.000 0.980 19 N CB 0.656 39.120 38.487 -0.039 0.000 1.163 19 N HN 0.571 nan 8.380 nan 0.000 0.592 20 K N -1.286 119.130 120.400 0.027 0.000 2.280 20 K HA -0.044 4.273 4.320 -0.006 0.000 0.202 20 K C 1.076 177.694 176.600 0.030 0.000 1.047 20 K CA 1.212 57.513 56.287 0.023 0.000 0.942 20 K CB -0.408 32.095 32.500 0.006 0.000 0.739 20 K HN 0.573 nan 8.250 nan 0.000 0.457 21 A N 0.186 123.028 122.820 0.037 0.000 2.251 21 A HA 0.261 4.578 4.320 -0.006 0.000 0.209 21 A C 1.462 179.084 177.584 0.064 0.000 1.187 21 A CA 0.612 52.676 52.037 0.045 0.000 0.823 21 A CB -0.352 18.675 19.000 0.044 0.000 0.846 21 A HN 0.600 nan 8.150 nan 0.000 0.486 22 G N -1.611 107.238 108.800 0.081 0.000 2.176 22 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.253 22 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.253 22 G C 0.249 175.218 174.900 0.114 0.000 0.979 22 G CA 0.128 45.276 45.100 0.079 0.000 0.641 22 G HN 0.757 nan 8.290 nan 0.000 0.530 23 V N 2.373 122.401 119.914 0.190 0.000 2.614 23 V HA 0.566 4.683 4.120 -0.006 0.000 0.291 23 V C 1.057 177.341 176.094 0.316 0.000 1.049 23 V CA 0.637 63.097 62.300 0.268 0.000 1.038 23 V CB 1.229 33.307 31.823 0.425 0.000 0.980 23 V HN 0.797 nan 8.190 nan 0.000 0.481 24 T N 3.746 118.403 114.554 0.171 0.000 2.888 24 T HA 0.819 5.166 4.350 -0.006 0.000 0.284 24 T C -0.709 173.945 174.700 -0.077 0.000 1.017 24 T CA -0.631 61.504 62.100 0.058 0.000 1.022 24 T CB 1.936 70.810 68.868 0.010 0.000 1.013 24 T HN 0.577 nan 8.240 nan 0.000 0.465 25 I N 1.492 121.869 120.570 -0.322 0.000 2.827 25 I HA 0.650 4.816 4.170 -0.006 0.000 0.298 25 I C -1.241 174.452 176.117 -0.706 0.000 1.235 25 I CA -0.486 60.400 61.300 -0.691 0.000 1.021 25 I CB 2.208 39.382 38.000 -1.377 0.000 1.259 25 I HN 1.103 nan 8.210 nan 0.000 0.427 26 S N 4.590 119.712 115.700 -0.964 0.000 2.564 26 S HA 0.776 5.242 4.470 -0.006 0.000 0.274 26 S C -1.274 172.617 174.600 -1.181 0.000 1.124 26 S CA -0.610 57.093 58.200 -0.828 0.000 0.869 26 S CB 1.663 64.595 63.200 -0.447 0.000 1.105 26 S HN 0.441 nan 8.310 nan 0.000 0.472 27 F N 0.129 119.831 119.950 -0.413 0.000 2.620 27 F HA 0.820 5.343 4.527 -0.005 0.000 0.320 27 F C 0.453 176.001 175.800 -0.420 0.000 1.069 27 F CA -0.731 57.004 58.000 -0.441 0.000 0.953 27 F CB 2.364 41.167 39.000 -0.328 0.000 1.322 27 F HN 0.718 nan 8.300 nan 0.000 0.479 28 T N 0.168 114.575 114.554 -0.246 0.000 2.900 28 T HA 0.224 4.571 4.350 -0.006 0.000 0.295 28 T C 0.378 174.933 174.700 -0.242 0.000 1.044 28 T CA -0.777 61.171 62.100 -0.253 0.000 0.995 28 T CB 0.882 69.554 68.868 -0.327 0.000 1.072 28 T HN 0.702 nan 8.240 nan 0.000 0.473 29 N N 3.358 122.061 118.700 0.004 0.000 2.550 29 N HA -0.016 4.721 4.740 -0.006 0.000 0.186 29 N C 0.617 176.159 175.510 0.052 0.000 1.110 29 N CA 0.047 53.181 53.050 0.139 0.000 0.912 29 N CB -0.411 38.402 38.487 0.543 0.000 0.968 29 N HN 0.447 nan 8.380 nan 0.000 0.448 30 L N 1.221 122.451 121.223 0.010 0.000 2.454 30 L HA 0.390 4.727 4.340 -0.006 0.000 0.284 30 L C 0.962 177.769 176.870 -0.104 0.000 1.139 30 L CA 0.677 55.540 54.840 0.039 0.000 0.911 30 L CB -0.442 41.657 42.059 0.066 0.000 1.262 30 L HN 0.442 nan 8.230 nan 0.000 0.453 31 G N 3.667 112.449 108.800 -0.031 0.000 2.137 31 G HA2 -0.085 3.872 3.960 -0.006 0.000 0.237 31 G HA3 -0.085 3.872 3.960 -0.006 0.000 0.237 31 G C 0.701 175.253 174.900 -0.580 0.000 1.002 31 G CA -0.012 45.020 45.100 -0.115 0.000 0.702 31 G HN 1.952 nan 8.290 nan 0.000 0.515 32 A N -0.945 121.199 122.820 -1.126 0.000 2.208 32 A HA -0.041 4.275 4.320 -0.006 0.000 0.277 32 A C 0.849 177.923 177.584 -0.850 0.000 1.377 32 A CA 2.475 53.557 52.037 -1.592 0.000 0.758 32 A CB -0.991 16.836 19.000 -1.956 0.000 1.122 32 A HN 1.918 nan 8.150 nan 0.000 0.350 33 R N 0.841 120.940 120.500 -0.668 0.000 2.803 33 R HA 0.762 5.099 4.340 -0.006 0.000 0.276 33 R C -0.254 175.845 176.300 -0.335 0.000 0.978 33 R CA -0.877 54.988 56.100 -0.391 0.000 0.939 33 R CB 1.099 31.172 30.300 -0.378 0.000 1.179 33 R HN 0.755 nan 8.270 nan 0.000 0.472 34 I N 4.152 124.559 120.570 -0.273 0.000 2.474 34 I HA 0.069 4.236 4.170 -0.006 0.000 0.287 34 I C 0.095 175.939 176.117 -0.454 0.000 1.048 34 I CA -0.224 60.773 61.300 -0.505 0.000 1.383 34 I CB 1.531 39.075 38.000 -0.760 0.000 1.412 34 I HN 0.554 nan 8.210 nan 0.000 0.531 35 V N 5.484 125.072 119.914 -0.542 0.000 2.922 35 V HA 0.219 4.335 4.120 -0.006 0.000 0.242 35 V C 0.070 176.032 176.094 -0.220 0.000 1.094 35 V CA 0.694 62.827 62.300 -0.279 0.000 1.106 35 V CB -0.138 31.481 31.823 -0.341 0.000 0.799 35 V HN 0.836 nan 8.190 nan 0.000 0.474 36 D N -2.676 117.499 120.400 -0.375 0.000 2.648 36 D HA 0.336 4.972 4.640 -0.006 0.000 0.244 36 D C -2.450 173.689 176.300 -0.268 0.000 1.244 36 D CA -0.382 53.499 54.000 -0.198 0.000 0.772 36 D CB 1.987 42.767 40.800 -0.034 0.000 1.379 36 D HN -0.078 nan 8.370 nan 0.000 0.428 37 W N 3.024 124.147 121.300 -0.295 0.000 3.089 37 W HA 0.455 5.112 4.660 -0.005 0.000 0.333 37 W C -1.509 174.929 176.519 -0.135 0.000 1.053 37 W CA -0.383 56.771 57.345 -0.319 0.000 1.257 37 W CB 0.914 30.168 29.460 -0.343 0.000 1.281 37 W HN 0.367 nan 8.180 nan 0.000 0.427 38 Q N 3.471 123.309 119.800 0.064 0.000 2.394 38 Q HA 0.512 4.848 4.340 -0.006 0.000 0.273 38 Q C -1.092 174.844 176.000 -0.106 0.000 1.089 38 Q CA -0.928 54.833 55.803 -0.070 0.000 0.812 38 Q CB 3.515 32.197 28.738 -0.092 0.000 1.353 38 Q HN 0.333 nan 8.270 nan 0.000 0.438 39 K N 2.065 122.381 120.400 -0.140 0.000 2.507 39 K HA 0.152 4.469 4.320 -0.006 0.000 0.252 39 K C -1.281 175.267 176.600 -0.087 0.000 0.943 39 K CA -0.347 55.875 56.287 -0.108 0.000 0.808 39 K CB 0.947 33.362 32.500 -0.143 0.000 1.142 39 K HN 0.618 nan 8.250 nan 0.000 0.426 40 D N 3.462 123.828 120.400 -0.056 0.000 2.686 40 D HA -0.192 4.444 4.640 -0.006 0.000 0.235 40 D C 0.641 176.896 176.300 -0.074 0.000 1.160 40 D CA 1.816 55.786 54.000 -0.050 0.000 0.645 40 D CB -1.100 39.676 40.800 -0.039 0.000 1.039 40 D HN 1.113 nan 8.370 nan 0.000 0.423 41 G N -0.226 108.515 108.800 -0.098 0.000 2.168 41 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.263 41 G HA3 -0.385 3.572 3.960 -0.006 0.000 0.263 41 G C 0.314 175.080 174.900 -0.223 0.000 0.977 41 G CA 0.875 45.888 45.100 -0.146 0.000 0.659 41 G HN 0.602 nan 8.290 nan 0.000 0.533 42 K N 0.622 120.905 120.400 -0.195 0.000 2.206 42 K HA 0.450 4.766 4.320 -0.006 0.000 0.264 42 K C -0.070 176.405 176.600 -0.207 0.000 0.967 42 K CA -0.942 55.225 56.287 -0.201 0.000 0.844 42 K CB 0.468 32.908 32.500 -0.100 0.000 1.099 42 K HN 0.239 nan 8.250 nan 0.000 0.441 43 H N 5.030 124.074 119.070 -0.042 0.000 2.803 43 H HA 0.035 4.588 4.556 -0.005 0.000 0.330 43 H C 0.952 176.275 175.328 -0.009 0.000 1.057 43 H CA 0.254 56.286 56.048 -0.026 0.000 1.458 43 H CB 0.980 30.747 29.762 0.007 0.000 1.470 43 H HN 0.571 nan 8.280 nan 0.000 0.560 44 L N 3.783 125.074 121.223 0.115 0.000 2.416 44 L HA 0.159 4.496 4.340 -0.006 0.000 0.216 44 L C 1.048 178.046 176.870 0.213 0.000 1.098 44 L CA 0.592 55.491 54.840 0.097 0.000 0.840 44 L CB 0.202 42.212 42.059 -0.082 0.000 0.981 44 L HN 0.484 nan 8.230 nan 0.000 0.462 45 I N -3.496 117.155 120.570 0.134 0.000 3.206 45 I HA 0.407 4.573 4.170 -0.006 0.000 0.313 45 I C -0.762 175.313 176.117 -0.070 0.000 1.103 45 I CA -1.032 60.265 61.300 -0.005 0.000 0.985 45 I CB 1.842 39.761 38.000 -0.135 0.000 1.240 45 I HN -0.266 nan 8.210 nan 0.000 0.464 46 L N 1.940 123.064 121.223 -0.165 0.000 2.334 46 L HA 0.865 5.201 4.340 -0.006 0.000 0.277 46 L C 0.316 177.050 176.870 -0.227 0.000 1.075 46 L CA -0.320 54.316 54.840 -0.339 0.000 0.804 46 L CB 1.186 42.849 42.059 -0.660 0.000 1.174 46 L HN 0.967 nan 8.230 nan 0.000 0.438 47 G N 1.569 110.222 108.800 -0.244 0.000 2.547 47 G HA2 0.507 4.464 3.960 -0.006 0.000 0.291 47 G HA3 0.507 4.464 3.960 -0.006 0.000 0.291 47 G C -1.507 173.095 174.900 -0.497 0.000 1.471 47 G CA -0.631 44.322 45.100 -0.245 0.000 0.798 47 G HN 0.296 nan 8.290 nan 0.000 0.504 48 F N -0.498 119.305 119.950 -0.245 0.000 2.461 48 F HA 0.430 4.953 4.527 -0.006 0.000 0.337 48 F C 0.995 176.795 175.800 0.001 0.000 1.079 48 F CA -0.875 56.867 58.000 -0.429 0.000 1.032 48 F CB 1.639 40.137 39.000 -0.837 0.000 1.327 48 F HN 0.328 nan 8.300 nan 0.000 0.491 49 D N -0.440 120.077 120.400 0.196 0.000 2.369 49 D HA 0.079 4.715 4.640 -0.006 0.000 0.211 49 D C -0.243 176.044 176.300 -0.021 0.000 1.077 49 D CA 0.544 54.681 54.000 0.228 0.000 0.842 49 D CB 0.522 41.434 40.800 0.185 0.000 0.947 49 D HN 0.406 nan 8.370 nan 0.000 0.509 50 S N -1.173 114.314 115.700 -0.354 0.000 2.588 50 S HA 0.578 5.045 4.470 -0.006 0.000 0.269 50 S C 0.715 174.852 174.600 -0.772 0.000 1.157 50 S CA -0.476 57.160 58.200 -0.941 0.000 0.824 50 S CB 1.964 64.888 63.200 -0.460 0.000 1.126 50 S HN -0.093 nan 8.310 nan 0.000 0.464 51 A N 1.309 123.605 122.820 -0.872 0.000 1.933 51 A HA -0.027 4.289 4.320 -0.006 0.000 0.218 51 A C 1.989 179.554 177.584 -0.032 0.000 1.175 51 A CA 1.518 53.471 52.037 -0.141 0.000 0.628 51 A CB -0.749 18.229 19.000 -0.037 0.000 0.814 51 A HN 0.762 nan 8.150 nan 0.000 0.444 52 K N -0.183 120.123 120.400 -0.157 0.000 2.152 52 K HA -0.167 4.150 4.320 -0.006 0.000 0.206 52 K C 1.820 178.292 176.600 -0.213 0.000 1.048 52 K CA 1.579 57.779 56.287 -0.145 0.000 0.933 52 K CB -0.172 32.232 32.500 -0.160 0.000 0.721 52 K HN 0.677 nan 8.250 nan 0.000 0.447 53 E N -0.857 119.147 120.200 -0.327 0.000 2.110 53 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 53 E C 1.893 178.068 176.600 -0.709 0.000 0.988 53 E CA 1.215 57.230 56.400 -0.642 0.000 0.804 53 E CB -0.111 29.062 29.700 -0.877 0.000 0.745 53 E HN 0.373 nan 8.360 nan 0.000 0.458 54 Y N 0.721 120.905 120.300 -0.193 0.000 2.181 54 Y HA -0.176 4.370 4.550 -0.005 0.000 0.288 54 Y C 2.218 178.069 175.900 -0.082 0.000 1.146 54 Y CA 0.897 59.017 58.100 0.034 0.000 1.164 54 Y CB -0.066 38.504 38.460 0.184 0.000 0.982 54 Y HN 0.008 nan 8.280 nan 0.000 0.515 55 L N -0.402 120.850 121.223 0.049 0.000 2.141 55 L HA -0.170 4.166 4.340 -0.006 0.000 0.209 55 L C 1.894 178.705 176.870 -0.097 0.000 1.094 55 L CA 1.405 56.231 54.840 -0.025 0.000 0.763 55 L CB -0.418 41.623 42.059 -0.032 0.000 0.908 55 L HN 0.356 nan 8.230 nan 0.000 0.437 56 E N 0.067 120.160 120.200 -0.179 0.000 2.166 56 E HA -0.074 4.273 4.350 -0.006 0.000 0.192 56 E C 1.907 178.356 176.600 -0.252 0.000 0.967 56 E CA 0.503 56.780 56.400 -0.205 0.000 0.840 56 E CB 0.273 29.838 29.700 -0.226 0.000 0.795 56 E HN 0.505 nan 8.360 nan 0.000 0.470 57 K N 0.212 120.373 120.400 -0.399 0.000 2.102 57 K HA 0.044 4.361 4.320 -0.006 0.000 0.206 57 K C 0.357 176.837 176.600 -0.201 0.000 1.031 57 K CA 0.710 56.745 56.287 -0.421 0.000 0.962 57 K CB 0.373 32.377 32.500 -0.827 0.000 0.811 57 K HN -0.119 nan 8.250 nan 0.000 0.453 58 D N -1.357 118.998 120.400 -0.075 0.000 2.688 58 D HA 0.245 4.882 4.640 -0.006 0.000 0.210 58 D C -0.817 175.646 176.300 0.272 0.000 1.333 58 D CA -0.337 53.739 54.000 0.127 0.000 0.920 58 D CB 1.686 42.614 40.800 0.214 0.000 1.554 58 D HN 0.109 nan 8.370 nan 0.000 0.579 59 A N 3.122 125.994 122.820 0.086 0.000 2.208 59 A HA 0.046 4.362 4.320 -0.006 0.000 0.209 59 A C 0.994 178.609 177.584 0.052 0.000 1.161 59 A CA 0.645 52.736 52.037 0.091 0.000 0.782 59 A CB -0.433 18.534 19.000 -0.055 0.000 0.816 59 A HN 0.651 nan 8.150 nan 0.000 0.477 60 Y N 0.341 120.762 120.300 0.201 0.000 2.301 60 Y HA 0.061 4.608 4.550 -0.006 0.000 0.295 60 Y C -1.337 174.548 175.900 -0.025 0.000 1.119 60 Y CA -0.418 57.637 58.100 -0.075 0.000 1.162 60 Y CB -1.032 37.165 38.460 -0.438 0.000 1.046 60 Y HN 0.144 nan 8.280 nan 0.000 0.538 61 P HA -0.048 nan 4.420 nan 0.000 0.257 61 P C 0.805 178.272 177.300 0.278 0.000 1.162 61 P CA 2.117 65.499 63.100 0.470 0.000 0.762 61 P CB 0.065 32.024 31.700 0.431 0.000 0.753 62 G N 2.092 111.035 108.800 0.238 0.000 2.189 62 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.267 62 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.267 62 G C 0.511 175.447 174.900 0.061 0.000 0.975 62 G CA 0.173 45.330 45.100 0.094 0.000 0.644 62 G HN 0.869 nan 8.290 nan 0.000 0.537 63 A N -0.492 122.384 122.820 0.095 0.000 2.313 63 A HA 0.708 5.025 4.320 -0.006 0.000 0.261 63 A C 0.706 178.356 177.584 0.110 0.000 1.090 63 A CA 0.900 52.969 52.037 0.052 0.000 0.807 63 A CB 0.463 19.531 19.000 0.112 0.000 1.055 63 A HN 0.676 nan 8.150 nan 0.000 0.492 64 T N 1.123 115.708 114.554 0.051 0.000 2.749 64 T HA 0.460 4.806 4.350 -0.006 0.000 0.295 64 T C -0.003 174.779 174.700 0.137 0.000 0.936 64 T CA 0.032 62.194 62.100 0.103 0.000 1.060 64 T CB 0.156 69.012 68.868 -0.020 0.000 0.904 64 T HN 1.140 nan 8.240 nan 0.000 0.500 65 V N 1.723 121.679 119.914 0.070 0.000 2.581 65 V HA 1.089 5.206 4.120 -0.006 0.000 0.303 65 V C 0.145 176.205 176.094 -0.057 0.000 1.041 65 V CA -0.196 62.105 62.300 0.001 0.000 0.907 65 V CB 1.321 33.017 31.823 -0.212 0.000 0.994 65 V HN 1.025 nan 8.190 nan 0.000 0.442 66 G N 3.567 112.353 108.800 -0.024 0.000 2.335 66 G HA2 0.430 4.387 3.960 -0.006 0.000 0.291 66 G HA3 0.430 4.387 3.960 -0.006 0.000 0.291 66 G C -2.903 171.911 174.900 -0.144 0.000 1.261 66 G CA 0.115 45.112 45.100 -0.172 0.000 0.871 66 G HN 0.450 nan 8.290 nan 0.000 0.491 67 P HA 0.084 nan 4.420 nan 0.000 0.222 67 P C 0.786 177.752 177.300 -0.556 0.000 1.147 67 P CA 1.720 64.488 63.100 -0.554 0.000 0.790 67 P CB 0.008 31.387 31.700 -0.535 0.000 0.780 68 T N -3.012 111.395 114.554 -0.245 0.000 2.809 68 T HA 0.740 5.086 4.350 -0.006 0.000 0.284 68 T C -0.227 174.460 174.700 -0.022 0.000 0.992 68 T CA -1.079 60.953 62.100 -0.113 0.000 0.957 68 T CB 1.637 70.545 68.868 0.068 0.000 0.942 68 T HN 0.012 nan 8.240 nan 0.000 0.439 69 A N 2.852 125.639 122.820 -0.054 0.000 2.363 69 A HA 0.872 5.189 4.320 -0.006 0.000 0.270 69 A C 1.171 178.835 177.584 0.134 0.000 1.121 69 A CA 0.396 52.485 52.037 0.086 0.000 0.800 69 A CB -0.545 18.432 19.000 -0.039 0.000 1.052 69 A HN 2.300 nan 8.150 nan 0.000 0.493 70 G N 1.540 110.494 108.800 0.256 0.000 2.548 70 G HA2 -0.081 3.876 3.960 -0.006 0.000 0.208 70 G HA3 -0.081 3.876 3.960 -0.006 0.000 0.208 70 G C -0.455 174.315 174.900 -0.218 0.000 1.308 70 G CA -0.429 44.610 45.100 -0.103 0.000 0.924 70 G HN 0.970 nan 8.290 nan 0.000 0.540 71 R N -0.669 119.717 120.500 -0.189 0.000 2.312 71 R HA 0.622 4.959 4.340 -0.006 0.000 0.311 71 R C -0.256 175.995 176.300 -0.081 0.000 1.004 71 R CA -0.509 55.502 56.100 -0.148 0.000 0.902 71 R CB 1.184 31.391 30.300 -0.155 0.000 1.073 71 R HN 0.411 nan 8.270 nan 0.000 0.457 72 I N 2.937 123.473 120.570 -0.056 0.000 2.382 72 I HA 0.161 4.328 4.170 -0.006 0.000 0.285 72 I C 0.229 176.323 176.117 -0.037 0.000 1.007 72 I CA -0.643 60.636 61.300 -0.034 0.000 1.142 72 I CB 1.511 39.501 38.000 -0.016 0.000 1.289 72 I HN 0.377 nan 8.210 nan 0.000 0.453 73 K N 6.858 127.235 120.400 -0.038 0.000 2.453 73 K HA -0.079 4.238 4.320 -0.006 0.000 0.280 73 K C -0.020 176.564 176.600 -0.027 0.000 1.045 73 K CA 0.523 56.789 56.287 -0.035 0.000 1.059 73 K CB 0.286 32.766 32.500 -0.033 0.000 0.901 73 K HN 0.633 nan 8.250 nan 0.000 0.475 74 D N 3.084 123.469 120.400 -0.025 0.000 3.070 74 D HA -0.205 4.432 4.640 -0.006 0.000 0.220 74 D C 0.680 176.968 176.300 -0.021 0.000 1.176 74 D CA 1.509 55.496 54.000 -0.021 0.000 0.924 74 D CB -1.380 39.409 40.800 -0.018 0.000 1.124 74 D HN 1.041 nan 8.370 nan 0.000 0.411 75 G N -0.271 108.515 108.800 -0.025 0.000 2.187 75 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.261 75 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.261 75 G C 0.126 175.005 174.900 -0.036 0.000 1.000 75 G CA 0.662 45.743 45.100 -0.032 0.000 0.718 75 G HN 0.534 nan 8.290 nan 0.000 0.519 76 L N 1.131 122.341 121.223 -0.022 0.000 2.264 76 L HA 0.717 5.054 4.340 -0.006 0.000 0.289 76 L C 0.368 177.239 176.870 0.002 0.000 1.044 76 L CA -0.780 54.054 54.840 -0.009 0.000 0.807 76 L CB 1.662 43.716 42.059 -0.008 0.000 1.192 76 L HN 0.579 nan 8.230 nan 0.000 0.425 77 V N 1.802 121.731 119.914 0.024 0.000 2.914 77 V HA 0.649 4.766 4.120 -0.006 0.000 0.314 77 V C -0.682 175.475 176.094 0.105 0.000 1.084 77 V CA -1.035 61.289 62.300 0.040 0.000 0.963 77 V CB 1.908 33.736 31.823 0.008 0.000 1.025 77 V HN 0.679 nan 8.190 nan 0.000 0.432 78 K N 3.519 123.973 120.400 0.090 0.000 2.367 78 K HA 0.672 4.989 4.320 -0.006 0.000 0.263 78 K C -1.242 175.431 176.600 0.122 0.000 1.000 78 K CA -0.350 56.011 56.287 0.122 0.000 0.891 78 K CB 1.741 34.284 32.500 0.071 0.000 1.117 78 K HN 0.697 nan 8.250 nan 0.000 0.443 79 I N 2.283 122.981 120.570 0.213 0.000 2.405 79 I HA 0.083 4.250 4.170 -0.006 0.000 0.280 79 I C -0.300 175.913 176.117 0.160 0.000 1.027 79 I CA -0.581 60.783 61.300 0.107 0.000 1.161 79 I CB 1.443 39.345 38.000 -0.164 0.000 1.300 79 I HN 0.605 nan 8.210 nan 0.000 0.463 80 S N 4.639 120.393 115.700 0.090 0.000 3.667 80 S HA -0.176 4.290 4.470 -0.006 0.000 0.405 80 S C 1.267 175.919 174.600 0.086 0.000 0.913 80 S CA 0.673 58.919 58.200 0.077 0.000 1.288 80 S CB -1.180 62.059 63.200 0.066 0.000 0.905 80 S HN 1.338 nan 8.310 nan 0.000 0.550 81 G N 0.196 109.040 108.800 0.073 0.000 2.220 81 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.269 81 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.269 81 G C -0.026 174.909 174.900 0.057 0.000 0.977 81 G CA 1.041 46.174 45.100 0.055 0.000 0.634 81 G HN 0.704 nan 8.290 nan 0.000 0.539 82 K N 0.589 121.056 120.400 0.111 0.000 2.156 82 K HA 0.484 4.801 4.320 -0.006 0.000 0.250 82 K C -1.124 175.514 176.600 0.063 0.000 0.955 82 K CA -0.893 55.420 56.287 0.044 0.000 0.855 82 K CB 1.038 33.530 32.500 -0.014 0.000 1.101 82 K HN 0.037 nan 8.250 nan 0.000 0.434 83 D N 1.127 121.472 120.400 -0.093 0.000 2.210 83 D HA 0.261 4.898 4.640 -0.006 0.000 0.249 83 D C -1.039 175.127 176.300 -0.224 0.000 1.078 83 D CA 0.196 54.164 54.000 -0.054 0.000 0.875 83 D CB 0.533 41.292 40.800 -0.069 0.000 1.175 83 D HN 0.222 nan 8.370 nan 0.000 0.440 84 Y N 0.703 120.976 120.300 -0.044 0.000 2.442 84 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 84 Y C -0.074 175.775 175.900 -0.084 0.000 0.976 84 Y CA -0.852 57.210 58.100 -0.063 0.000 1.040 84 Y CB 1.463 39.875 38.460 -0.080 0.000 1.228 84 Y HN 0.173 nan 8.280 nan 0.000 0.451 85 I N 5.037 125.636 120.570 0.048 0.000 2.339 85 I HA 0.352 4.519 4.170 -0.006 0.000 0.290 85 I C -0.671 175.423 176.117 -0.038 0.000 0.994 85 I CA -0.391 60.904 61.300 -0.007 0.000 1.191 85 I CB 0.768 38.755 38.000 -0.021 0.000 1.343 85 I HN 0.366 nan 8.210 nan 0.000 0.458 86 L N 5.118 126.282 121.223 -0.100 0.000 2.416 86 L HA 0.387 4.723 4.340 -0.006 0.000 0.262 86 L C 0.844 177.677 176.870 -0.062 0.000 1.093 86 L CA -0.831 53.905 54.840 -0.173 0.000 0.801 86 L CB 0.387 42.219 42.059 -0.379 0.000 1.191 86 L HN 0.590 nan 8.230 nan 0.000 0.459 87 N N 1.402 120.094 118.700 -0.014 0.000 2.292 87 N HA -0.078 4.659 4.740 -0.006 0.000 0.258 87 N C -0.990 174.542 175.510 0.037 0.000 1.261 87 N CA 0.319 53.392 53.050 0.040 0.000 0.845 87 N CB 0.508 39.052 38.487 0.094 0.000 1.064 87 N HN 0.549 nan 8.380 nan 0.000 0.471 88 Q N 2.343 122.159 119.800 0.028 0.000 2.372 88 Q HA 0.175 4.512 4.340 -0.006 0.000 0.259 88 Q C 0.173 176.193 176.000 0.034 0.000 0.993 88 Q CA -0.668 55.148 55.803 0.022 0.000 0.854 88 Q CB 0.817 29.560 28.738 0.008 0.000 1.231 88 Q HN 0.631 nan 8.270 nan 0.000 0.462 89 N N 1.665 120.392 118.700 0.044 0.000 2.171 89 N HA -0.028 4.709 4.740 -0.006 0.000 0.212 89 N C -0.387 175.149 175.510 0.044 0.000 1.184 89 N CA -0.031 53.053 53.050 0.057 0.000 0.888 89 N CB 0.856 39.399 38.487 0.093 0.000 1.038 89 N HN 0.550 nan 8.380 nan 0.000 0.517 90 E N 0.743 120.955 120.200 0.020 0.000 2.923 90 E HA 0.396 4.743 4.350 -0.006 0.000 0.266 90 E C 0.230 176.828 176.600 -0.003 0.000 1.157 90 E CA -0.134 56.270 56.400 0.007 0.000 0.795 90 E CB 0.060 29.750 29.700 -0.016 0.000 1.454 90 E HN 0.257 nan 8.360 nan 0.000 0.386 91 G N 4.738 113.541 108.800 0.006 0.000 2.583 91 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.292 91 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.292 91 G C -1.654 173.245 174.900 -0.001 0.000 1.203 91 G CA 0.118 45.218 45.100 0.001 0.000 0.987 91 G HN 0.525 nan 8.290 nan 0.000 0.554 92 P HA 0.207 nan 4.420 nan 0.000 0.249 92 P C 0.488 177.780 177.300 -0.014 0.000 1.229 92 P CA 0.632 63.727 63.100 -0.009 0.000 0.788 92 P CB 0.341 32.034 31.700 -0.012 0.000 1.072 93 Q N -0.098 119.692 119.800 -0.018 0.000 2.227 93 Q HA 0.381 4.717 4.340 -0.006 0.000 0.245 93 Q C -0.139 175.851 176.000 -0.017 0.000 0.926 93 Q CA 0.330 56.117 55.803 -0.027 0.000 0.895 93 Q CB 0.626 29.336 28.738 -0.047 0.000 1.230 93 Q HN -0.164 nan 8.270 nan 0.000 0.450 94 T N 2.604 117.147 114.554 -0.018 0.000 2.781 94 T HA 0.456 4.802 4.350 -0.006 0.000 0.305 94 T C -1.050 173.639 174.700 -0.019 0.000 1.001 94 T CA -0.499 61.606 62.100 0.007 0.000 0.950 94 T CB 0.045 68.922 68.868 0.015 0.000 0.955 94 T HN 0.319 nan 8.240 nan 0.000 0.471 95 L N 5.133 126.334 121.223 -0.036 0.000 2.296 95 L HA 0.476 4.812 4.340 -0.006 0.000 0.286 95 L C 0.079 176.910 176.870 -0.065 0.000 1.023 95 L CA -0.024 54.712 54.840 -0.174 0.000 0.812 95 L CB 0.099 42.025 42.059 -0.222 0.000 1.223 95 L HN 0.672 nan 8.230 nan 0.000 0.421 96 H N 4.256 123.314 119.070 -0.020 0.000 2.626 96 H HA -0.165 4.387 4.556 -0.006 0.000 0.317 96 H C 1.278 176.650 175.328 0.074 0.000 1.140 96 H CA 0.918 56.958 56.048 -0.014 0.000 1.134 96 H CB -1.424 28.283 29.762 -0.090 0.000 1.486 96 H HN 1.138 nan 8.280 nan 0.000 0.417 97 G N -1.798 107.134 108.800 0.221 0.000 2.162 97 G HA2 0.073 4.029 3.960 -0.006 0.000 0.260 97 G HA3 0.073 4.029 3.960 -0.006 0.000 0.260 97 G C 1.018 176.100 174.900 0.303 0.000 0.976 97 G CA 1.111 46.363 45.100 0.252 0.000 0.655 97 G HN 1.844 nan 8.290 nan 0.000 0.533 98 G N -0.823 108.125 108.800 0.247 0.000 2.631 98 G HA2 0.368 4.324 3.960 -0.006 0.000 0.504 98 G HA3 0.368 4.324 3.960 -0.006 0.000 0.504 98 G C -0.100 174.934 174.900 0.223 0.000 1.306 98 G CA 0.512 45.739 45.100 0.212 0.000 0.897 98 G HN 1.932 nan 8.290 nan 0.000 0.520 99 E N 0.413 120.715 120.200 0.170 0.000 2.390 99 E HA 0.458 4.805 4.350 -0.006 0.000 0.261 99 E C 0.033 176.719 176.600 0.143 0.000 1.076 99 E CA 0.252 56.746 56.400 0.156 0.000 0.905 99 E CB 0.518 30.279 29.700 0.102 0.000 0.984 99 E HN 0.604 nan 8.360 nan 0.000 0.427 100 E N -0.084 120.180 120.200 0.107 0.000 2.238 100 E HA -0.220 4.126 4.350 -0.006 0.000 0.219 100 E C -0.407 176.212 176.600 0.031 0.000 1.275 100 E CA 0.889 57.299 56.400 0.016 0.000 0.714 100 E CB -1.575 28.134 29.700 0.016 0.000 1.154 100 E HN 0.547 nan 8.360 nan 0.000 0.363 101 S N -0.560 115.220 115.700 0.133 0.000 2.596 101 S HA 0.356 4.823 4.470 -0.006 0.000 0.262 101 S C 1.999 176.672 174.600 0.122 0.000 1.218 101 S CA 0.033 58.352 58.200 0.199 0.000 0.998 101 S CB 0.526 63.940 63.200 0.357 0.000 1.060 101 S HN 0.425 nan 8.310 nan 0.000 0.552 102 I N 0.820 121.529 120.570 0.231 0.000 2.399 102 I HA -0.178 3.989 4.170 -0.006 0.000 0.254 102 I C 2.022 178.373 176.117 0.391 0.000 1.146 102 I CA 1.931 63.394 61.300 0.272 0.000 1.412 102 I CB -0.861 37.341 38.000 0.337 0.000 1.076 102 I HN 0.734 nan 8.210 nan 0.000 0.432 103 H N 1.300 120.492 119.070 0.204 0.000 2.546 103 H HA -0.005 4.547 4.556 -0.006 0.000 0.277 103 H C 1.854 177.228 175.328 0.077 0.000 1.004 103 H CA 1.451 57.575 56.048 0.126 0.000 1.231 103 H CB -0.955 28.851 29.762 0.074 0.000 1.382 103 H HN 0.572 nan 8.280 nan 0.000 0.580 104 T N -2.058 112.239 114.554 -0.428 0.000 3.069 104 T HA 0.173 4.520 4.350 -0.006 0.000 0.252 104 T C 0.562 175.221 174.700 -0.068 0.000 1.053 104 T CA -0.601 61.311 62.100 -0.314 0.000 0.964 104 T CB 0.440 69.055 68.868 -0.421 0.000 1.005 104 T HN -0.019 nan 8.240 nan 0.000 0.532 105 K N 1.435 121.867 120.400 0.053 0.000 2.098 105 K HA 0.494 4.811 4.320 -0.006 0.000 0.258 105 K C -0.362 176.383 176.600 0.243 0.000 0.973 105 K CA -0.817 55.525 56.287 0.091 0.000 0.898 105 K CB 1.754 34.255 32.500 0.002 0.000 1.057 105 K HN 0.257 nan 8.250 nan 0.000 0.447 106 L N 2.573 123.904 121.223 0.180 0.000 2.325 106 L HA 0.176 4.513 4.340 -0.006 0.000 0.284 106 L C -0.395 176.675 176.870 0.334 0.000 1.089 106 L CA -0.593 54.407 54.840 0.266 0.000 0.836 106 L CB 0.081 42.251 42.059 0.186 0.000 1.184 106 L HN 0.320 nan 8.230 nan 0.000 0.444 107 W N 2.238 123.636 121.300 0.164 0.000 2.375 107 W HA 0.380 5.037 4.660 -0.005 0.000 0.336 107 W C 0.824 177.529 176.519 0.310 0.000 1.160 107 W CA -0.803 56.678 57.345 0.228 0.000 1.266 107 W CB 0.812 30.452 29.460 0.300 0.000 1.195 107 W HN 0.419 nan 8.180 nan 0.000 0.599 108 T N -0.044 114.765 114.554 0.425 0.000 2.849 108 T HA 0.664 5.011 4.350 -0.006 0.000 0.284 108 T C -0.926 173.993 174.700 0.365 0.000 1.004 108 T CA -0.266 61.999 62.100 0.275 0.000 1.021 108 T CB 1.052 69.977 68.868 0.095 0.000 1.013 108 T HN 0.462 nan 8.240 nan 0.000 0.527 109 Y N -2.438 117.903 120.300 0.068 0.000 2.656 109 Y HA 0.773 5.320 4.550 -0.006 0.000 0.334 109 Y C -1.293 174.529 175.900 -0.130 0.000 1.179 109 Y CA -1.290 56.736 58.100 -0.123 0.000 1.050 109 Y CB 1.226 39.395 38.460 -0.484 0.000 1.308 109 Y HN 0.760 nan 8.280 nan 0.000 0.456 110 E N 1.229 121.415 120.200 -0.024 0.000 2.314 110 E HA 0.633 4.979 4.350 -0.006 0.000 0.272 110 E C -1.734 174.880 176.600 0.022 0.000 0.884 110 E CA -1.269 55.104 56.400 -0.046 0.000 0.753 110 E CB 3.368 33.033 29.700 -0.057 0.000 1.213 110 E HN 0.533 nan 8.360 nan 0.000 0.432 111 V N 1.941 121.881 119.914 0.043 0.000 2.435 111 V HA 0.366 4.483 4.120 -0.006 0.000 0.290 111 V C -0.320 175.780 176.094 0.010 0.000 1.030 111 V CA -0.402 61.914 62.300 0.027 0.000 0.881 111 V CB 1.804 33.668 31.823 0.069 0.000 0.983 111 V HN 0.678 nan 8.190 nan 0.000 0.445 112 T N 3.228 117.783 114.554 0.002 0.000 2.809 112 T HA 0.235 4.582 4.350 -0.006 0.000 0.296 112 T C -0.609 174.099 174.700 0.013 0.000 1.015 112 T CA -0.345 61.758 62.100 0.005 0.000 0.954 112 T CB 0.807 69.674 68.868 -0.001 0.000 0.950 112 T HN 0.732 nan 8.240 nan 0.000 0.450 113 D N 3.446 123.856 120.400 0.017 0.000 2.365 113 D HA 0.193 4.829 4.640 -0.006 0.000 0.237 113 D C 0.534 176.842 176.300 0.014 0.000 1.190 113 D CA -0.492 53.521 54.000 0.021 0.000 0.867 113 D CB 0.601 41.416 40.800 0.025 0.000 1.050 113 D HN 0.442 nan 8.370 nan 0.000 0.491 114 L N 3.200 124.431 121.223 0.013 0.000 2.769 114 L HA 0.346 4.683 4.340 -0.006 0.000 0.240 114 L C 1.709 178.581 176.870 0.005 0.000 1.163 114 L CA -0.008 54.836 54.840 0.006 0.000 0.962 114 L CB -0.160 41.900 42.059 0.001 0.000 1.258 114 L HN 0.713 nan 8.230 nan 0.000 0.513 115 G N 1.138 109.944 108.800 0.010 0.000 3.594 115 G HA2 -0.412 3.544 3.960 -0.006 0.000 0.285 115 G HA3 -0.412 3.544 3.960 -0.006 0.000 0.285 115 G C 0.950 175.852 174.900 0.003 0.000 1.551 115 G CA 0.345 45.449 45.100 0.007 0.000 1.061 115 G HN 0.290 nan 8.290 nan 0.000 0.624 116 A N 1.176 123.991 122.820 -0.008 0.000 2.209 116 A HA 0.490 4.807 4.320 -0.006 0.000 0.212 116 A C 0.921 178.487 177.584 -0.030 0.000 1.158 116 A CA 2.307 54.331 52.037 -0.022 0.000 0.742 116 A CB -0.204 18.779 19.000 -0.028 0.000 0.790 116 A HN 0.961 nan 8.150 nan 0.000 0.472 117 E N -0.963 119.232 120.200 -0.009 0.000 2.331 117 E HA 0.548 4.894 4.350 -0.006 0.000 0.275 117 E C -1.969 174.651 176.600 0.034 0.000 0.895 117 E CA -0.545 55.858 56.400 0.006 0.000 0.753 117 E CB 2.221 31.921 29.700 -0.001 0.000 1.216 117 E HN -0.056 nan 8.360 nan 0.000 0.434 118 V N 3.579 123.536 119.914 0.072 0.000 2.588 118 V HA 0.366 4.483 4.120 -0.006 0.000 0.304 118 V C -0.808 175.333 176.094 0.079 0.000 1.042 118 V CA -0.696 61.651 62.300 0.077 0.000 0.877 118 V CB 1.854 33.739 31.823 0.103 0.000 0.996 118 V HN 0.695 nan 8.190 nan 0.000 0.425 119 Q N 2.885 122.705 119.800 0.034 0.000 2.337 119 Q HA 0.722 5.059 4.340 -0.006 0.000 0.266 119 Q C -1.391 174.577 176.000 -0.052 0.000 1.023 119 Q CA -0.766 55.038 55.803 0.001 0.000 0.829 119 Q CB 2.969 31.704 28.738 -0.005 0.000 1.306 119 Q HN 0.559 nan 8.270 nan 0.000 0.449 120 V N 2.448 122.287 119.914 -0.125 0.000 2.326 120 V HA 0.323 4.439 4.120 -0.006 0.000 0.281 120 V C -0.435 175.456 176.094 -0.338 0.000 1.015 120 V CA -0.729 61.397 62.300 -0.290 0.000 0.823 120 V CB 1.239 32.809 31.823 -0.422 0.000 1.009 120 V HN 0.601 nan 8.190 nan 0.000 0.436 121 K N 4.752 124.983 120.400 -0.282 0.000 2.281 121 K HA 0.567 4.884 4.320 -0.006 0.000 0.272 121 K C -1.344 175.157 176.600 -0.166 0.000 1.048 121 K CA -0.407 55.796 56.287 -0.140 0.000 0.898 121 K CB 0.624 33.109 32.500 -0.025 0.000 1.128 121 K HN 0.472 nan 8.250 nan 0.000 0.460 122 F N 1.329 121.358 119.950 0.131 0.000 2.422 122 F HA 0.343 4.867 4.527 -0.006 0.000 0.333 122 F C 0.412 176.509 175.800 0.495 0.000 1.095 122 F CA -0.350 57.823 58.000 0.289 0.000 1.038 122 F CB 2.064 41.098 39.000 0.056 0.000 1.156 122 F HN 0.324 nan 8.300 nan 0.000 0.483 123 S N 3.027 119.179 115.700 0.754 0.000 2.570 123 S HA 0.849 5.316 4.470 -0.006 0.000 0.286 123 S C -1.638 173.058 174.600 0.161 0.000 1.099 123 S CA -0.616 57.877 58.200 0.489 0.000 0.913 123 S CB 2.244 65.579 63.200 0.225 0.000 1.085 123 S HN 0.499 nan 8.310 nan 0.000 0.480 124 L N 1.739 122.836 121.223 -0.210 0.000 2.653 124 L HA 0.679 5.016 4.340 -0.006 0.000 0.257 124 L C -1.904 174.764 176.870 -0.337 0.000 0.969 124 L CA -0.425 54.096 54.840 -0.531 0.000 0.869 124 L CB 1.825 43.010 42.059 -1.456 0.000 1.439 124 L HN 0.484 nan 8.230 nan 0.000 0.414 125 V N 2.272 122.031 119.914 -0.260 0.000 2.409 125 V HA 0.536 4.652 4.120 -0.006 0.000 0.291 125 V C -0.086 175.912 176.094 -0.160 0.000 1.020 125 V CA -0.470 61.731 62.300 -0.166 0.000 0.848 125 V CB 1.673 33.432 31.823 -0.106 0.000 0.990 125 V HN 0.771 nan 8.190 nan 0.000 0.430 126 S N 5.007 120.630 115.700 -0.127 0.000 2.416 126 S HA 0.326 4.792 4.470 -0.006 0.000 0.287 126 S C 0.199 174.768 174.600 -0.051 0.000 1.139 126 S CA -0.699 57.449 58.200 -0.088 0.000 1.058 126 S CB -0.273 62.886 63.200 -0.068 0.000 0.967 126 S HN 0.806 nan 8.310 nan 0.000 0.495 127 N N 3.549 122.228 118.700 -0.035 0.000 2.453 127 N HA 0.090 4.826 4.740 -0.006 0.000 0.253 127 N C -0.395 175.123 175.510 0.012 0.000 1.252 127 N CA -0.173 52.869 53.050 -0.014 0.000 0.917 127 N CB 0.281 38.763 38.487 -0.009 0.000 1.117 127 N HN 0.677 nan 8.380 nan 0.000 0.442 128 D N -0.086 120.322 120.400 0.013 0.000 2.493 128 D HA 0.225 4.861 4.640 -0.006 0.000 0.240 128 D C 1.206 177.536 176.300 0.051 0.000 1.142 128 D CA 1.485 55.503 54.000 0.031 0.000 0.872 128 D CB 0.032 40.846 40.800 0.022 0.000 1.173 128 D HN 0.689 nan 8.370 nan 0.000 0.467 129 G N 2.543 111.390 108.800 0.079 0.000 2.199 129 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.254 129 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.254 129 G C 0.575 175.539 174.900 0.106 0.000 0.982 129 G CA 0.349 45.503 45.100 0.090 0.000 0.632 129 G HN 0.724 nan 8.290 nan 0.000 0.529 130 T N 1.749 116.372 114.554 0.114 0.000 2.867 130 T HA 0.351 4.697 4.350 -0.006 0.000 0.297 130 T C 1.066 175.898 174.700 0.220 0.000 0.989 130 T CA 0.891 63.064 62.100 0.122 0.000 1.159 130 T CB 0.399 69.316 68.868 0.081 0.000 0.928 130 T HN 0.548 nan 8.240 nan 0.000 0.538 131 N N 1.781 120.587 118.700 0.177 0.000 2.713 131 N HA -0.243 4.493 4.740 -0.006 0.000 0.251 131 N C 1.136 176.729 175.510 0.138 0.000 1.117 131 N CA 1.880 55.055 53.050 0.209 0.000 0.770 131 N CB -1.341 37.332 38.487 0.310 0.000 1.137 131 N HN 1.176 nan 8.380 nan 0.000 0.566 132 G N -2.805 106.053 108.800 0.096 0.000 2.175 132 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.244 132 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.244 132 G C -0.131 174.744 174.900 -0.041 0.000 0.982 132 G CA 0.247 45.350 45.100 0.005 0.000 0.641 132 G HN 0.422 nan 8.290 nan 0.000 0.527 133 Y N 1.604 121.923 120.300 0.030 0.000 2.359 133 Y HA 0.476 5.024 4.550 -0.004 0.000 0.334 133 Y C -1.794 174.083 175.900 -0.039 0.000 1.058 133 Y CA -2.159 55.931 58.100 -0.018 0.000 1.244 133 Y CB 0.874 39.337 38.460 0.006 0.000 1.187 133 Y HN -0.016 nan 8.280 nan 0.000 0.510 134 P HA 0.207 nan 4.420 nan 0.000 0.271 134 P C 0.150 177.461 177.300 0.019 0.000 1.216 134 P CA 0.213 63.304 63.100 -0.015 0.000 0.771 134 P CB 1.179 32.794 31.700 -0.142 0.000 0.864 135 G N 1.960 110.769 108.800 0.015 0.000 2.896 135 G HA2 0.459 4.415 3.960 -0.006 0.000 0.247 135 G HA3 0.459 4.415 3.960 -0.006 0.000 0.247 135 G C -1.089 173.805 174.900 -0.010 0.000 1.187 135 G CA -0.808 44.288 45.100 -0.005 0.000 0.837 135 G HN 0.518 nan 8.290 nan 0.000 0.559 136 K N -0.584 119.805 120.400 -0.018 0.000 2.180 136 K HA 0.576 4.893 4.320 -0.006 0.000 0.251 136 K C -0.651 175.914 176.600 -0.059 0.000 1.014 136 K CA -0.181 56.088 56.287 -0.031 0.000 0.913 136 K CB 1.268 33.748 32.500 -0.033 0.000 1.008 136 K HN 0.298 nan 8.250 nan 0.000 0.490 137 I N 1.711 122.234 120.570 -0.079 0.000 2.410 137 I HA 0.151 4.317 4.170 -0.006 0.000 0.286 137 I C -0.586 175.453 176.117 -0.131 0.000 1.009 137 I CA -0.787 60.431 61.300 -0.136 0.000 1.111 137 I CB 1.776 39.672 38.000 -0.173 0.000 1.262 137 I HN 0.648 nan 8.210 nan 0.000 0.443 138 E N 7.647 127.771 120.200 -0.126 0.000 2.089 138 E HA 0.479 4.826 4.350 -0.006 0.000 0.284 138 E C -0.831 175.721 176.600 -0.080 0.000 1.023 138 E CA -0.294 56.053 56.400 -0.088 0.000 0.819 138 E CB 1.293 30.961 29.700 -0.054 0.000 1.076 138 E HN 0.482 nan 8.360 nan 0.000 0.396 139 M N 1.716 121.296 119.600 -0.033 0.000 2.598 139 M HA 0.420 4.897 4.480 -0.006 0.000 0.317 139 M C -0.303 176.141 176.300 0.240 0.000 1.179 139 M CA -0.755 54.604 55.300 0.097 0.000 0.936 139 M CB 2.210 34.939 32.600 0.215 0.000 1.713 139 M HN 0.433 nan 8.290 nan 0.000 0.460 140 S N 0.773 116.670 115.700 0.328 0.000 2.533 140 S HA 0.821 5.287 4.470 -0.006 0.000 0.271 140 S C -1.471 173.294 174.600 0.275 0.000 1.143 140 S CA -0.798 57.624 58.200 0.369 0.000 0.891 140 S CB 1.725 65.058 63.200 0.222 0.000 1.105 140 S HN 0.480 nan 8.310 nan 0.000 0.468 141 V N 2.306 122.344 119.914 0.207 0.000 2.525 141 V HA 0.605 4.722 4.120 -0.006 0.000 0.299 141 V C -0.418 175.626 176.094 -0.083 0.000 1.034 141 V CA -0.483 61.748 62.300 -0.116 0.000 0.863 141 V CB 1.860 33.477 31.823 -0.344 0.000 0.999 141 V HN 1.018 nan 8.190 nan 0.000 0.423 142 T N 4.425 118.850 114.554 -0.215 0.000 2.772 142 T HA 0.478 4.825 4.350 -0.006 0.000 0.288 142 T C -0.527 174.010 174.700 -0.271 0.000 0.994 142 T CA -0.348 61.673 62.100 -0.132 0.000 0.951 142 T CB 0.225 69.084 68.868 -0.015 0.000 0.933 142 T HN 0.589 nan 8.240 nan 0.000 0.447 143 H N 2.088 121.084 119.070 -0.123 0.000 2.467 143 H HA 0.602 5.155 4.556 -0.005 0.000 0.326 143 H C 0.128 175.381 175.328 -0.124 0.000 1.094 143 H CA -0.376 55.567 56.048 -0.175 0.000 1.253 143 H CB 1.673 30.986 29.762 -0.748 0.000 1.439 143 H HN 0.715 nan 8.280 nan 0.000 0.479 144 S N 2.831 118.666 115.700 0.226 0.000 2.595 144 S HA 0.632 5.098 4.470 -0.006 0.000 0.281 144 S C -1.253 173.615 174.600 0.446 0.000 1.117 144 S CA -0.855 57.480 58.200 0.225 0.000 0.873 144 S CB 2.453 65.727 63.200 0.124 0.000 1.108 144 S HN 0.350 nan 8.310 nan 0.000 0.477 145 F N 2.018 122.070 119.950 0.171 0.000 2.569 145 F HA 0.651 5.175 4.527 -0.006 0.000 0.312 145 F C -1.256 174.617 175.800 0.123 0.000 1.109 145 F CA -0.837 57.268 58.000 0.176 0.000 0.919 145 F CB 1.938 41.028 39.000 0.150 0.000 1.211 145 F HN 0.957 nan 8.300 nan 0.000 0.446 146 D N 1.838 122.007 120.400 -0.384 0.000 2.585 146 D HA 0.264 4.901 4.640 -0.006 0.000 0.254 146 D C -0.097 175.920 176.300 -0.472 0.000 1.067 146 D CA -0.507 53.306 54.000 -0.311 0.000 1.090 146 D CB 0.722 41.442 40.800 -0.132 0.000 1.408 146 D HN 0.316 nan 8.370 nan 0.000 0.554 147 D N -0.863 119.397 120.400 -0.233 0.000 2.371 147 D HA -0.031 4.606 4.640 -0.006 0.000 0.221 147 D C 0.053 176.265 176.300 -0.146 0.000 0.986 147 D CA 0.670 54.566 54.000 -0.173 0.000 0.899 147 D CB 0.043 40.793 40.800 -0.084 0.000 0.902 147 D HN 0.398 nan 8.370 nan 0.000 0.530 148 D N 0.344 120.650 120.400 -0.157 0.000 2.368 148 D HA 0.015 4.651 4.640 -0.006 0.000 0.218 148 D C 0.063 176.315 176.300 -0.080 0.000 1.112 148 D CA -0.148 53.803 54.000 -0.082 0.000 0.834 148 D CB 0.363 41.141 40.800 -0.036 0.000 0.953 148 D HN 0.011 nan 8.370 nan 0.000 0.505 149 N N 1.252 119.839 118.700 -0.188 0.000 2.776 149 N HA -0.152 4.585 4.740 -0.006 0.000 0.250 149 N C -0.643 175.061 175.510 0.322 0.000 1.112 149 N CA 0.765 53.838 53.050 0.039 0.000 0.733 149 N CB -1.320 37.253 38.487 0.144 0.000 1.097 149 N HN 0.426 nan 8.380 nan 0.000 0.558 150 K N -0.009 120.482 120.400 0.152 0.000 2.235 150 K HA 0.366 4.682 4.320 -0.006 0.000 0.266 150 K C -0.228 176.696 176.600 0.540 0.000 0.980 150 K CA -0.661 55.828 56.287 0.336 0.000 0.849 150 K CB 1.343 33.933 32.500 0.150 0.000 1.098 150 K HN 0.155 nan 8.250 nan 0.000 0.445 151 W N 5.340 126.884 121.300 0.407 0.000 2.329 151 W HA 0.343 5.000 4.660 -0.006 0.000 0.312 151 W C -0.945 175.736 176.519 0.270 0.000 1.054 151 W CA -1.167 56.359 57.345 0.302 0.000 1.245 151 W CB 0.706 30.091 29.460 -0.126 0.000 1.255 151 W HN 0.458 nan 8.180 nan 0.000 0.436 152 K N 6.890 127.402 120.400 0.187 0.000 2.259 152 K HA 0.644 4.960 4.320 -0.006 0.000 0.252 152 K C -1.262 175.255 176.600 -0.139 0.000 0.936 152 K CA -0.665 55.576 56.287 -0.076 0.000 0.810 152 K CB 1.175 33.675 32.500 0.000 0.000 1.143 152 K HN 0.566 nan 8.250 nan 0.000 0.427 153 I N 3.347 123.755 120.570 -0.270 0.000 2.389 153 I HA 0.244 4.410 4.170 -0.006 0.000 0.288 153 I C -0.912 175.035 176.117 -0.283 0.000 0.999 153 I CA -0.960 60.105 61.300 -0.393 0.000 1.129 153 I CB 1.446 39.169 38.000 -0.462 0.000 1.288 153 I HN 0.630 nan 8.210 nan 0.000 0.444 154 H N 6.101 124.906 119.070 -0.443 0.000 2.589 154 H HA 0.514 5.067 4.556 -0.005 0.000 0.335 154 H C -1.686 173.463 175.328 -0.297 0.000 1.019 154 H CA -0.520 55.376 56.048 -0.252 0.000 1.213 154 H CB 0.881 30.570 29.762 -0.122 0.000 1.472 154 H HN 0.349 nan 8.280 nan 0.000 0.508 155 Y N 2.563 122.592 120.300 -0.452 0.000 2.361 155 Y HA 0.436 4.983 4.550 -0.005 0.000 0.332 155 Y C 0.165 175.926 175.900 -0.232 0.000 1.101 155 Y CA -0.588 57.414 58.100 -0.163 0.000 1.137 155 Y CB 1.512 40.097 38.460 0.208 0.000 1.207 155 Y HN 0.583 nan 8.280 nan 0.000 0.463 156 E N 1.282 121.585 120.200 0.170 0.000 2.356 156 E HA 0.854 5.201 4.350 -0.006 0.000 0.275 156 E C -1.525 175.181 176.600 0.176 0.000 0.904 156 E CA -1.219 55.273 56.400 0.155 0.000 0.757 156 E CB 2.574 32.310 29.700 0.060 0.000 1.232 156 E HN 0.654 nan 8.360 nan 0.000 0.442 157 A N 2.171 125.048 122.820 0.094 0.000 2.594 157 A HA 0.738 5.055 4.320 -0.006 0.000 0.296 157 A C -1.681 175.814 177.584 -0.148 0.000 1.061 157 A CA -0.532 51.409 52.037 -0.161 0.000 0.689 157 A CB 1.045 19.606 19.000 -0.731 0.000 1.280 157 A HN 0.509 nan 8.150 nan 0.000 0.406 158 I N 0.897 121.359 120.570 -0.180 0.000 2.607 158 I HA 0.520 4.687 4.170 -0.006 0.000 0.290 158 I C -0.041 175.987 176.117 -0.149 0.000 1.129 158 I CA -0.451 60.775 61.300 -0.124 0.000 1.042 158 I CB 2.380 40.344 38.000 -0.058 0.000 1.242 158 I HN 0.582 nan 8.210 nan 0.000 0.421 159 S N 2.566 118.190 115.700 -0.126 0.000 2.537 159 S HA 0.356 4.822 4.470 -0.006 0.000 0.301 159 S C 0.153 174.718 174.600 -0.058 0.000 1.092 159 S CA -0.491 57.647 58.200 -0.104 0.000 1.048 159 S CB 1.494 64.629 63.200 -0.108 0.000 1.053 159 S HN 0.605 nan 8.310 nan 0.000 0.501 160 D N 1.982 122.355 120.400 -0.045 0.000 2.323 160 D HA 0.214 4.850 4.640 -0.006 0.000 0.209 160 D C 0.014 176.303 176.300 -0.018 0.000 0.973 160 D CA 1.110 55.094 54.000 -0.026 0.000 0.874 160 D CB 0.292 41.081 40.800 -0.019 0.000 0.930 160 D HN 0.448 nan 8.370 nan 0.000 0.521 161 K N 0.192 120.579 120.400 -0.023 0.000 2.480 161 K HA 0.260 4.576 4.320 -0.006 0.000 0.258 161 K C -1.201 175.381 176.600 -0.029 0.000 0.990 161 K CA -0.903 55.374 56.287 -0.017 0.000 0.857 161 K CB 1.781 34.274 32.500 -0.012 0.000 1.384 161 K HN -0.259 nan 8.250 nan 0.000 0.446 162 D N 1.500 121.885 120.400 -0.024 0.000 2.450 162 D HA 0.096 4.732 4.640 -0.006 0.000 0.247 162 D C 0.013 176.269 176.300 -0.073 0.000 1.162 162 D CA 0.900 54.882 54.000 -0.030 0.000 0.879 162 D CB 1.149 41.943 40.800 -0.011 0.000 1.163 162 D HN 0.398 nan 8.370 nan 0.000 0.472 163 T N 0.215 114.739 114.554 -0.050 0.000 2.587 163 T HA 0.618 4.965 4.350 -0.006 0.000 0.282 163 T C -1.390 173.318 174.700 0.014 0.000 1.018 163 T CA -0.483 61.584 62.100 -0.056 0.000 1.120 163 T CB 0.695 69.556 68.868 -0.011 0.000 1.538 163 T HN 0.121 nan 8.240 nan 0.000 0.480 164 V N 0.180 120.155 119.914 0.101 0.000 2.823 164 V HA 0.967 5.083 4.120 -0.006 0.000 0.312 164 V C -1.427 174.810 176.094 0.239 0.000 1.072 164 V CA -0.852 61.535 62.300 0.146 0.000 0.937 164 V CB 1.547 33.445 31.823 0.124 0.000 1.013 164 V HN 0.782 nan 8.190 nan 0.000 0.430 165 F N 3.155 123.060 119.950 -0.074 0.000 2.623 165 F HA 0.710 5.233 4.527 -0.006 0.000 0.323 165 F C -0.687 174.953 175.800 -0.266 0.000 1.158 165 F CA -0.355 57.507 58.000 -0.230 0.000 1.030 165 F CB 2.099 40.872 39.000 -0.379 0.000 1.280 165 F HN 0.821 nan 8.300 nan 0.000 0.474 166 N N 6.263 124.597 118.700 -0.610 0.000 3.029 166 N HA 0.290 5.026 4.740 -0.006 0.000 0.198 166 N C -3.319 171.903 175.510 -0.481 0.000 1.444 166 N CA -1.083 51.738 53.050 -0.382 0.000 0.784 166 N CB 1.532 39.941 38.487 -0.130 0.000 1.539 166 N HN 0.130 nan 8.380 nan 0.000 0.582 167 P HA 0.387 nan 4.420 nan 0.000 0.278 167 P C -0.415 176.599 177.300 -0.476 0.000 1.266 167 P CA -0.117 62.616 63.100 -0.612 0.000 0.807 167 P CB 1.729 32.975 31.700 -0.757 0.000 1.094 168 T N -1.780 112.600 114.554 -0.291 0.000 2.762 168 T HA 0.644 4.991 4.350 -0.006 0.000 0.301 168 T C -1.106 173.634 174.700 0.066 0.000 1.299 168 T CA -0.667 61.346 62.100 -0.146 0.000 1.005 168 T CB 0.849 69.660 68.868 -0.095 0.000 1.377 168 T HN 0.465 nan 8.240 nan 0.000 0.504 169 G N 0.561 109.467 108.800 0.178 0.000 2.417 169 G HA2 0.445 4.402 3.960 -0.006 0.000 0.320 169 G HA3 0.445 4.402 3.960 -0.006 0.000 0.320 169 G C -0.162 174.822 174.900 0.140 0.000 1.204 169 G CA -0.193 45.055 45.100 0.247 0.000 0.923 169 G HN 0.758 nan 8.290 nan 0.000 0.466 170 H N 2.883 121.979 119.070 0.044 0.000 2.568 170 H HA 0.170 4.723 4.556 -0.006 0.000 0.302 170 H C 0.921 176.195 175.328 -0.090 0.000 1.065 170 H CA -0.191 55.826 56.048 -0.051 0.000 1.140 170 H CB 0.279 30.013 29.762 -0.047 0.000 1.474 170 H HN 0.282 nan 8.280 nan 0.000 0.545 171 V N 1.241 121.181 119.914 0.043 0.000 2.872 171 V HA -0.032 4.085 4.120 -0.006 0.000 0.307 171 V C -0.730 175.220 176.094 -0.239 0.000 1.072 171 V CA 0.259 62.512 62.300 -0.079 0.000 1.148 171 V CB 0.418 32.134 31.823 -0.178 0.000 0.954 171 V HN 0.251 nan 8.190 nan 0.000 0.490 172 Y N 5.562 125.739 120.300 -0.206 0.000 2.350 172 Y HA 0.577 5.123 4.550 -0.005 0.000 0.338 172 Y C -0.186 175.524 175.900 -0.315 0.000 0.961 172 Y CA -0.393 57.609 58.100 -0.163 0.000 1.100 172 Y CB 1.637 40.053 38.460 -0.075 0.000 1.179 172 Y HN 0.572 nan 8.280 nan 0.000 0.454 173 F N 2.115 122.178 119.950 0.188 0.000 2.432 173 F HA 0.461 4.984 4.527 -0.006 0.000 0.329 173 F C 0.207 176.069 175.800 0.103 0.000 1.076 173 F CA -0.767 57.336 58.000 0.172 0.000 1.018 173 F CB 1.302 40.452 39.000 0.249 0.000 1.201 173 F HN 0.413 nan 8.300 nan 0.000 0.489 174 N N 2.277 121.173 118.700 0.327 0.000 2.932 174 N HA 0.147 4.884 4.740 -0.006 0.000 0.242 174 N C -0.231 175.473 175.510 0.323 0.000 1.351 174 N CA -0.127 53.067 53.050 0.241 0.000 0.785 174 N CB 0.539 39.057 38.487 0.053 0.000 1.501 174 N HN 0.612 nan 8.380 nan 0.000 0.584 175 L N 0.932 122.484 121.223 0.548 0.000 2.450 175 L HA -0.000 4.336 4.340 -0.006 0.000 0.224 175 L C 1.482 178.412 176.870 0.099 0.000 1.149 175 L CA 0.470 55.414 54.840 0.174 0.000 0.816 175 L CB -0.214 41.761 42.059 -0.140 0.000 0.932 175 L HN 0.389 nan 8.230 nan 0.000 0.449 176 N N 0.945 119.770 118.700 0.209 0.000 2.396 176 N HA -0.077 4.659 4.740 -0.006 0.000 0.180 176 N C 1.629 177.204 175.510 0.109 0.000 1.028 176 N CA 1.171 54.307 53.050 0.144 0.000 0.893 176 N CB 0.132 38.720 38.487 0.170 0.000 0.967 176 N HN 0.455 nan 8.380 nan 0.000 0.440 177 G N 0.785 109.661 108.800 0.127 0.000 2.155 177 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.257 177 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.257 177 G C -0.338 174.662 174.900 0.167 0.000 0.983 177 G CA 0.483 45.671 45.100 0.147 0.000 0.676 177 G HN 0.449 nan 8.290 nan 0.000 0.528 178 D N -0.833 119.638 120.400 0.119 0.000 2.736 178 D HA 0.624 5.260 4.640 -0.006 0.000 0.243 178 D C 1.117 177.445 176.300 0.046 0.000 1.304 178 D CA 0.266 54.327 54.000 0.102 0.000 0.934 178 D CB 1.140 41.996 40.800 0.094 0.000 1.382 178 D HN 0.342 nan 8.370 nan 0.000 0.571 179 A N 2.483 125.307 122.820 0.008 0.000 2.070 179 A HA -0.134 4.183 4.320 -0.006 0.000 0.220 179 A C 1.770 179.345 177.584 -0.015 0.000 1.159 179 A CA 1.807 53.796 52.037 -0.081 0.000 0.656 179 A CB -0.266 18.646 19.000 -0.147 0.000 0.800 179 A HN 0.531 nan 8.150 nan 0.000 0.453 180 S N -0.606 115.114 115.700 0.032 0.000 2.603 180 S HA 0.108 4.574 4.470 -0.006 0.000 0.220 180 S C 0.192 174.815 174.600 0.039 0.000 0.967 180 S CA -0.147 58.077 58.200 0.040 0.000 0.920 180 S CB -0.155 63.076 63.200 0.051 0.000 0.773 180 S HN 0.577 nan 8.310 nan 0.000 0.529 181 E N 1.965 122.188 120.200 0.038 0.000 2.176 181 E HA 0.360 4.707 4.350 -0.006 0.000 0.267 181 E C -0.749 175.870 176.600 0.032 0.000 0.893 181 E CA -0.454 55.977 56.400 0.052 0.000 0.761 181 E CB 1.817 31.565 29.700 0.080 0.000 1.133 181 E HN 0.310 nan 8.360 nan 0.000 0.409 182 S N 1.461 117.179 115.700 0.031 0.000 2.572 182 S HA 0.009 4.476 4.470 -0.006 0.000 0.279 182 S C 1.041 175.640 174.600 -0.001 0.000 1.341 182 S CA -0.580 57.622 58.200 0.003 0.000 1.043 182 S CB 0.823 64.036 63.200 0.022 0.000 0.887 182 S HN 0.435 nan 8.310 nan 0.000 0.516 183 V N 2.049 121.912 119.914 -0.084 0.000 3.620 183 V HA 0.201 4.318 4.120 -0.006 0.000 0.286 183 V C 1.647 177.717 176.094 -0.040 0.000 1.288 183 V CA 0.912 63.008 62.300 -0.341 0.000 1.178 183 V CB -1.405 30.062 31.823 -0.593 0.000 0.986 183 V HN 0.980 nan 8.190 nan 0.000 0.431 184 E N 2.600 122.906 120.200 0.176 0.000 2.409 184 E HA -0.224 4.123 4.350 -0.006 0.000 0.198 184 E C 1.434 177.941 176.600 -0.156 0.000 1.024 184 E CA 1.297 57.823 56.400 0.209 0.000 0.861 184 E CB -0.452 29.470 29.700 0.370 0.000 0.788 184 E HN 0.770 nan 8.360 nan 0.000 0.521 185 N N 0.403 119.001 118.700 -0.170 0.000 2.336 185 N HA -0.041 4.695 4.740 -0.006 0.000 0.189 185 N C -0.418 175.119 175.510 0.045 0.000 1.113 185 N CA 0.028 52.819 53.050 -0.432 0.000 0.858 185 N CB -0.243 38.140 38.487 -0.174 0.000 0.970 185 N HN 0.135 nan 8.380 nan 0.000 0.471 186 H N 0.034 119.058 119.070 -0.077 0.000 2.505 186 H HA 0.618 5.171 4.556 -0.005 0.000 0.351 186 H C 0.602 175.915 175.328 -0.025 0.000 1.151 186 H CA -0.351 55.673 56.048 -0.040 0.000 1.339 186 H CB 1.070 30.791 29.762 -0.068 0.000 1.483 186 H HN 0.222 nan 8.280 nan 0.000 0.558 187 G N 1.133 109.950 108.800 0.028 0.000 2.348 187 G HA2 0.458 4.414 3.960 -0.006 0.000 0.312 187 G HA3 0.458 4.414 3.960 -0.006 0.000 0.312 187 G C -1.200 173.670 174.900 -0.051 0.000 1.126 187 G CA -0.400 44.737 45.100 0.061 0.000 0.865 187 G HN 0.471 nan 8.290 nan 0.000 0.474 188 L N 1.958 123.159 121.223 -0.036 0.000 2.385 188 L HA 0.802 5.139 4.340 -0.006 0.000 0.273 188 L C -0.099 176.751 176.870 -0.034 0.000 0.990 188 L CA -0.979 53.768 54.840 -0.156 0.000 0.821 188 L CB 1.863 43.605 42.059 -0.528 0.000 1.279 188 L HN 0.735 nan 8.230 nan 0.000 0.412 189 R N 4.376 124.822 120.500 -0.090 0.000 2.480 189 R HA 0.828 5.165 4.340 -0.006 0.000 0.306 189 R C -1.917 174.323 176.300 -0.099 0.000 0.958 189 R CA -0.834 55.242 56.100 -0.041 0.000 0.861 189 R CB 1.713 31.994 30.300 -0.030 0.000 1.171 189 R HN 0.563 nan 8.270 nan 0.000 0.445 190 L N 2.550 123.749 121.223 -0.040 0.000 2.516 190 L HA 0.586 4.923 4.340 -0.006 0.000 0.267 190 L C -0.828 176.030 176.870 -0.020 0.000 0.957 190 L CA -0.336 54.456 54.840 -0.080 0.000 0.860 190 L CB 2.334 44.301 42.059 -0.152 0.000 1.265 190 L HN 0.934 nan 8.230 nan 0.000 0.403 191 A N 4.500 127.299 122.820 -0.035 0.000 3.051 191 A HA 0.723 5.039 4.320 -0.006 0.000 0.257 191 A C 0.253 177.861 177.584 0.040 0.000 1.785 191 A CA 0.508 52.542 52.037 -0.005 0.000 1.420 191 A CB -1.092 17.892 19.000 -0.027 0.000 1.063 191 A HN 1.079 nan 8.150 nan 0.000 0.630 192 A N -0.426 122.441 122.820 0.079 0.000 2.427 192 A HA 0.637 4.954 4.320 -0.006 0.000 0.298 192 A C 0.612 178.285 177.584 0.148 0.000 1.036 192 A CA -0.194 51.931 52.037 0.146 0.000 0.701 192 A CB 1.014 20.176 19.000 0.269 0.000 1.250 192 A HN 0.320 nan 8.150 nan 0.000 0.412 193 S N 0.633 116.404 115.700 0.118 0.000 2.503 193 S HA 0.189 4.655 4.470 -0.006 0.000 0.215 193 S C 0.836 175.495 174.600 0.098 0.000 1.003 193 S CA 0.473 58.724 58.200 0.085 0.000 0.910 193 S CB 0.104 63.338 63.200 0.056 0.000 0.790 193 S HN 0.713 nan 8.310 nan 0.000 0.514 194 R N -0.013 120.569 120.500 0.136 0.000 2.867 194 R HA 0.682 5.018 4.340 -0.006 0.000 0.268 194 R C -1.083 175.337 176.300 0.200 0.000 1.014 194 R CA -0.786 55.403 56.100 0.149 0.000 0.946 194 R CB 1.802 32.166 30.300 0.106 0.000 1.208 194 R HN 0.316 nan 8.270 nan 0.000 0.477 195 F N -1.741 118.123 119.950 -0.143 0.000 2.664 195 F HA 0.732 5.256 4.527 -0.005 0.000 0.317 195 F C -1.453 174.226 175.800 -0.201 0.000 1.108 195 F CA -1.385 56.419 58.000 -0.328 0.000 0.957 195 F CB 1.414 39.949 39.000 -0.775 0.000 1.365 195 F HN 0.115 nan 8.300 nan 0.000 0.475 196 V N 2.939 122.484 119.914 -0.615 0.000 2.328 196 V HA 0.397 4.514 4.120 -0.006 0.000 0.278 196 V C -2.317 173.341 176.094 -0.727 0.000 1.021 196 V CA -1.826 60.149 62.300 -0.541 0.000 0.838 196 V CB 0.811 32.477 31.823 -0.261 0.000 0.999 196 V HN 0.520 nan 8.190 nan 0.000 0.447 197 P HA 0.376 nan 4.420 nan 0.000 0.277 197 P C -0.743 176.440 177.300 -0.195 0.000 1.240 197 P CA -0.295 62.529 63.100 -0.460 0.000 0.798 197 P CB 0.978 32.491 31.700 -0.311 0.000 0.979 198 L N 2.013 123.183 121.223 -0.089 0.000 2.325 198 L HA 0.373 4.710 4.340 -0.006 0.000 0.279 198 L C 2.019 178.860 176.870 -0.047 0.000 1.054 198 L CA -0.698 54.088 54.840 -0.091 0.000 0.804 198 L CB 0.949 42.934 42.059 -0.124 0.000 1.200 198 L HN 0.398 nan 8.230 nan 0.000 0.436 199 K N 0.951 121.320 120.400 -0.051 0.000 2.032 199 K HA -0.158 4.158 4.320 -0.006 0.000 0.209 199 K C -0.056 176.537 176.600 -0.013 0.000 1.048 199 K CA 2.147 58.416 56.287 -0.030 0.000 0.927 199 K CB 0.255 32.736 32.500 -0.033 0.000 0.712 199 K HN 0.940 nan 8.250 nan 0.000 0.441 200 D N -3.581 116.809 120.400 -0.015 0.000 3.182 200 D HA -0.133 4.504 4.640 -0.006 0.000 0.352 200 D C 0.171 176.467 176.300 -0.007 0.000 1.421 200 D CA -0.638 53.361 54.000 -0.001 0.000 0.912 200 D CB -0.181 40.618 40.800 -0.001 0.000 1.461 200 D HN -0.051 nan 8.370 nan 0.000 0.548 201 Q N 0.142 119.944 119.800 0.003 0.000 2.297 201 Q HA -0.177 4.159 4.340 -0.006 0.000 0.208 201 Q C 1.281 177.272 176.000 -0.015 0.000 0.981 201 Q CA 2.662 58.467 55.803 0.003 0.000 0.876 201 Q CB -0.694 28.054 28.738 0.016 0.000 0.921 201 Q HN 0.691 nan 8.270 nan 0.000 0.446 202 T N -2.691 111.849 114.554 -0.023 0.000 3.035 202 T HA -0.034 4.312 4.350 -0.006 0.000 0.268 202 T C 0.287 174.950 174.700 -0.060 0.000 1.109 202 T CA 0.983 63.062 62.100 -0.035 0.000 1.119 202 T CB -0.130 68.719 68.868 -0.031 0.000 0.900 202 T HN 0.575 nan 8.240 nan 0.000 0.503 203 E N 0.258 120.419 120.200 -0.066 0.000 3.413 203 E HA -0.156 4.191 4.350 -0.006 0.000 0.300 203 E C 0.179 176.711 176.600 -0.113 0.000 0.891 203 E CA 0.578 56.916 56.400 -0.102 0.000 1.050 203 E CB -2.256 27.366 29.700 -0.131 0.000 1.534 203 E HN 0.931 nan 8.360 nan 0.000 0.436 204 I N -2.146 118.372 120.570 -0.086 0.000 2.764 204 I HA 0.362 4.529 4.170 -0.006 0.000 0.294 204 I C 1.192 177.256 176.117 -0.087 0.000 1.045 204 I CA -1.199 60.051 61.300 -0.084 0.000 1.340 204 I CB 0.635 38.598 38.000 -0.063 0.000 1.436 204 I HN -0.113 nan 8.210 nan 0.000 0.567 205 V N 2.227 122.087 119.914 -0.088 0.000 2.843 205 V HA 0.176 4.293 4.120 -0.006 0.000 0.305 205 V C 1.471 177.519 176.094 -0.077 0.000 1.065 205 V CA -0.154 62.088 62.300 -0.095 0.000 1.116 205 V CB 0.798 32.563 31.823 -0.095 0.000 0.968 205 V HN 1.007 nan 8.190 nan 0.000 0.487 206 R N 2.782 123.230 120.500 -0.086 0.000 2.096 206 R HA 0.133 4.470 4.340 -0.006 0.000 0.235 206 R C 1.662 177.930 176.300 -0.053 0.000 1.127 206 R CA 1.828 57.889 56.100 -0.065 0.000 0.968 206 R CB -0.342 29.917 30.300 -0.069 0.000 0.861 206 R HN 1.414 nan 8.270 nan 0.000 0.440 207 G N -0.103 108.661 108.800 -0.061 0.000 2.296 207 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.188 207 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.188 207 G C -0.681 174.192 174.900 -0.044 0.000 1.000 207 G CA 0.076 45.148 45.100 -0.045 0.000 0.672 207 G HN 0.544 nan 8.290 nan 0.000 0.483 208 D N 0.128 120.494 120.400 -0.057 0.000 2.414 208 D HA 0.673 5.309 4.640 -0.006 0.000 0.241 208 D C -0.330 175.927 176.300 -0.071 0.000 1.008 208 D CA -0.958 53.012 54.000 -0.049 0.000 1.001 208 D CB 1.760 42.541 40.800 -0.032 0.000 1.277 208 D HN 0.229 nan 8.370 nan 0.000 0.538 209 I N 0.420 120.964 120.570 -0.042 0.000 2.389 209 I HA 0.309 4.475 4.170 -0.006 0.000 0.288 209 I C -0.519 175.607 176.117 0.015 0.000 0.999 209 I CA -0.999 60.281 61.300 -0.033 0.000 1.129 209 I CB 2.008 40.000 38.000 -0.013 0.000 1.288 209 I HN 0.086 nan 8.210 nan 0.000 0.444 210 V N 4.202 124.154 119.914 0.063 0.000 2.628 210 V HA 0.250 4.367 4.120 -0.006 0.000 0.306 210 V C -0.428 175.773 176.094 0.179 0.000 1.045 210 V CA -0.728 61.654 62.300 0.138 0.000 0.905 210 V CB 2.129 34.085 31.823 0.221 0.000 0.997 210 V HN 0.710 nan 8.190 nan 0.000 0.436 211 D N 2.560 123.021 120.400 0.101 0.000 2.317 211 D HA 0.324 4.960 4.640 -0.006 0.000 0.252 211 D C 0.739 177.054 176.300 0.026 0.000 1.174 211 D CA -0.217 53.820 54.000 0.063 0.000 0.866 211 D CB 0.855 41.677 40.800 0.036 0.000 1.127 211 D HN 0.548 nan 8.370 nan 0.000 0.467 212 I N 0.232 120.794 120.570 -0.014 0.000 3.976 212 I HA 0.243 4.410 4.170 -0.006 0.000 0.337 212 I C 0.190 176.256 176.117 -0.086 0.000 1.359 212 I CA -0.703 60.531 61.300 -0.110 0.000 1.098 212 I CB -0.026 37.823 38.000 -0.251 0.000 1.027 212 I HN 0.031 nan 8.210 nan 0.000 0.394 213 K N 2.898 123.271 120.400 -0.044 0.000 2.489 213 K HA 0.079 4.396 4.320 -0.006 0.000 0.278 213 K C 0.131 176.692 176.600 -0.067 0.000 1.000 213 K CA 0.132 56.390 56.287 -0.048 0.000 1.012 213 K CB 0.023 32.508 32.500 -0.026 0.000 0.903 213 K HN 0.286 nan 8.250 nan 0.000 0.485 214 N N -0.142 118.506 118.700 -0.086 0.000 2.800 214 N HA -0.164 4.573 4.740 -0.006 0.000 0.250 214 N C -0.049 175.397 175.510 -0.106 0.000 1.078 214 N CA 1.737 54.733 53.050 -0.091 0.000 0.804 214 N CB -1.587 36.863 38.487 -0.062 0.000 1.135 214 N HN 0.879 nan 8.380 nan 0.000 0.565 215 T N -3.620 110.854 114.554 -0.133 0.000 2.922 215 T HA 0.386 4.733 4.350 -0.006 0.000 0.281 215 T C 0.806 175.384 174.700 -0.203 0.000 1.005 215 T CA -0.613 61.401 62.100 -0.143 0.000 0.982 215 T CB 1.551 70.328 68.868 -0.151 0.000 1.158 215 T HN -0.166 nan 8.240 nan 0.000 0.566 216 D N 0.035 120.321 120.400 -0.190 0.000 2.378 216 D HA 0.025 4.661 4.640 -0.006 0.000 0.222 216 D C 1.445 177.552 176.300 -0.322 0.000 0.980 216 D CA 0.616 54.473 54.000 -0.238 0.000 0.907 216 D CB 0.019 40.734 40.800 -0.141 0.000 0.899 216 D HN 0.430 nan 8.370 nan 0.000 0.527 217 L N 0.173 121.239 121.223 -0.261 0.000 2.640 217 L HA 0.111 4.448 4.340 -0.006 0.000 0.230 217 L C 0.620 177.413 176.870 -0.128 0.000 1.123 217 L CA -0.186 54.572 54.840 -0.137 0.000 0.900 217 L CB 0.331 42.280 42.059 -0.182 0.000 1.146 217 L HN -0.236 nan 8.230 nan 0.000 0.484 218 D N 0.206 120.419 120.400 -0.313 0.000 2.339 218 D HA 0.088 4.724 4.640 -0.006 0.000 0.241 218 D C -0.089 175.966 176.300 -0.408 0.000 1.183 218 D CA -0.049 53.816 54.000 -0.225 0.000 0.859 218 D CB 0.641 41.327 40.800 -0.189 0.000 1.067 218 D HN -0.004 nan 8.370 nan 0.000 0.484 219 F N 2.480 122.365 119.950 -0.107 0.000 2.735 219 F HA 0.297 4.820 4.527 -0.006 0.000 0.304 219 F C 1.954 177.697 175.800 -0.095 0.000 1.119 219 F CA -0.520 57.408 58.000 -0.119 0.000 1.280 219 F CB 0.382 39.281 39.000 -0.168 0.000 0.994 219 F HN 0.223 nan 8.300 nan 0.000 0.520 220 R N 0.159 120.684 120.500 0.041 0.000 2.117 220 R HA -0.116 4.221 4.340 -0.006 0.000 0.243 220 R C 0.532 176.837 176.300 0.008 0.000 1.143 220 R CA 1.134 57.245 56.100 0.019 0.000 0.968 220 R CB -0.117 30.184 30.300 0.002 0.000 0.863 220 R HN 0.346 nan 8.270 nan 0.000 0.444 221 Q N 0.891 120.689 119.800 -0.004 0.000 2.307 221 Q HA 0.107 4.443 4.340 -0.006 0.000 0.262 221 Q C -0.856 175.155 176.000 0.019 0.000 0.961 221 Q CA -0.370 55.429 55.803 -0.005 0.000 0.882 221 Q CB 1.966 30.689 28.738 -0.023 0.000 1.264 221 Q HN 0.136 nan 8.270 nan 0.000 0.446 222 E N 3.594 123.816 120.200 0.036 0.000 2.608 222 E HA -0.113 4.233 4.350 -0.006 0.000 0.259 222 E C -0.870 175.776 176.600 0.077 0.000 0.951 222 E CA 0.792 57.236 56.400 0.074 0.000 0.945 222 E CB 0.449 30.184 29.700 0.058 0.000 0.916 222 E HN 0.452 nan 8.360 nan 0.000 0.477 223 K N 3.246 123.742 120.400 0.160 0.000 2.536 223 K HA 0.270 4.587 4.320 -0.006 0.000 0.269 223 K C -0.830 175.871 176.600 0.168 0.000 0.965 223 K CA -1.087 55.254 56.287 0.090 0.000 0.860 223 K CB 1.193 33.644 32.500 -0.082 0.000 1.423 223 K HN 0.247 nan 8.250 nan 0.000 0.438 224 Q N 1.751 121.585 119.800 0.056 0.000 2.364 224 Q HA 0.084 4.421 4.340 -0.006 0.000 0.267 224 Q C 1.016 177.064 176.000 0.079 0.000 0.999 224 Q CA 0.152 55.992 55.803 0.062 0.000 0.886 224 Q CB 0.935 29.719 28.738 0.077 0.000 1.243 224 Q HN 0.686 nan 8.270 nan 0.000 0.415 225 L N 1.385 122.569 121.223 -0.066 0.000 2.275 225 L HA -0.214 4.123 4.340 -0.006 0.000 0.215 225 L C 2.259 178.826 176.870 -0.506 0.000 1.119 225 L CA 1.212 55.837 54.840 -0.358 0.000 0.790 225 L CB -0.341 41.336 42.059 -0.637 0.000 0.919 225 L HN 0.681 nan 8.230 nan 0.000 0.443 226 S N -0.642 114.987 115.700 -0.118 0.000 2.419 226 S HA -0.229 4.238 4.470 -0.006 0.000 0.235 226 S C 1.546 176.167 174.600 0.035 0.000 1.019 226 S CA 1.703 59.956 58.200 0.090 0.000 0.982 226 S CB -0.765 62.599 63.200 0.274 0.000 0.789 226 S HN 0.521 nan 8.310 nan 0.000 0.490 227 N N 2.358 121.044 118.700 -0.024 0.000 2.166 227 N HA 0.074 4.810 4.740 -0.006 0.000 0.186 227 N C 1.961 177.434 175.510 -0.061 0.000 1.019 227 N CA 1.258 54.278 53.050 -0.050 0.000 0.856 227 N CB -0.456 37.955 38.487 -0.126 0.000 0.993 227 N HN 0.590 nan 8.380 nan 0.000 0.426 228 A N 0.477 123.241 122.820 -0.093 0.000 1.872 228 A HA -0.007 4.310 4.320 -0.006 0.000 0.214 228 A C 1.845 179.441 177.584 0.020 0.000 1.187 228 A CA 0.846 52.845 52.037 -0.064 0.000 0.614 228 A CB -0.928 18.026 19.000 -0.077 0.000 0.826 228 A HN 0.283 nan 8.150 nan 0.000 0.442 229 F N 0.421 120.368 119.950 -0.004 0.000 2.202 229 F HA -0.186 4.337 4.527 -0.006 0.000 0.301 229 F C 1.830 177.674 175.800 0.072 0.000 1.082 229 F CA 0.760 58.749 58.000 -0.018 0.000 1.313 229 F CB -0.127 38.836 39.000 -0.062 0.000 1.024 229 F HN 0.235 nan 8.300 nan 0.000 0.495 230 N N -0.135 118.708 118.700 0.239 0.000 2.353 230 N HA -0.028 4.709 4.740 -0.006 0.000 0.185 230 N C 0.586 176.165 175.510 0.116 0.000 1.098 230 N CA 0.169 53.322 53.050 0.170 0.000 0.872 230 N CB 0.018 38.582 38.487 0.129 0.000 0.970 230 N HN -0.038 nan 8.380 nan 0.000 0.467 231 S N 1.670 117.429 115.700 0.100 0.000 2.568 231 S HA 0.028 4.495 4.470 -0.006 0.000 0.282 231 S C 0.963 175.612 174.600 0.081 0.000 1.338 231 S CA -0.396 57.842 58.200 0.063 0.000 1.045 231 S CB 0.360 63.579 63.200 0.031 0.000 0.873 231 S HN 0.425 nan 8.310 nan 0.000 0.516 232 N N 3.629 122.364 118.700 0.058 0.000 2.234 232 N HA 0.138 4.875 4.740 -0.006 0.000 0.227 232 N C -0.308 175.236 175.510 0.057 0.000 1.151 232 N CA -0.164 52.924 53.050 0.063 0.000 0.865 232 N CB -0.362 38.158 38.487 0.055 0.000 1.066 232 N HN 0.521 nan 8.380 nan 0.000 0.515 233 M N 0.840 120.470 119.600 0.049 0.000 2.248 233 M HA 0.002 4.479 4.480 -0.006 0.000 0.345 233 M C 1.703 178.049 176.300 0.077 0.000 1.243 233 M CA 0.105 55.433 55.300 0.046 0.000 1.090 233 M CB 1.004 33.617 32.600 0.021 0.000 1.683 233 M HN 0.229 nan 8.290 nan 0.000 0.450 234 E N 2.505 122.751 120.200 0.077 0.000 2.086 234 E HA -0.313 4.034 4.350 -0.006 0.000 0.205 234 E C 1.345 178.023 176.600 0.130 0.000 1.027 234 E CA 1.988 58.444 56.400 0.092 0.000 0.830 234 E CB 0.096 29.844 29.700 0.081 0.000 0.751 234 E HN 0.710 nan 8.360 nan 0.000 0.456 235 Q N -0.044 119.850 119.800 0.156 0.000 2.170 235 Q HA -0.112 4.224 4.340 -0.006 0.000 0.203 235 Q C 2.415 178.573 176.000 0.262 0.000 0.976 235 Q CA 1.219 57.160 55.803 0.230 0.000 0.858 235 Q CB -0.161 28.743 28.738 0.278 0.000 0.907 235 Q HN 0.298 nan 8.270 nan 0.000 0.433 236 V N 0.925 120.953 119.914 0.190 0.000 2.379 236 V HA -0.226 3.891 4.120 -0.006 0.000 0.245 236 V C 2.279 178.505 176.094 0.219 0.000 1.044 236 V CA 1.527 63.957 62.300 0.217 0.000 1.036 236 V CB -0.428 31.492 31.823 0.163 0.000 0.664 236 V HN 0.355 nan 8.190 nan 0.000 0.453 237 Q N -0.734 119.168 119.800 0.171 0.000 2.167 237 Q HA -0.177 4.159 4.340 -0.006 0.000 0.202 237 Q C 2.254 178.342 176.000 0.147 0.000 0.970 237 Q CA 1.353 57.245 55.803 0.148 0.000 0.855 237 Q CB -0.227 28.577 28.738 0.111 0.000 0.911 237 Q HN 0.522 nan 8.270 nan 0.000 0.438 238 L N 0.454 121.771 121.223 0.156 0.000 2.042 238 L HA -0.139 4.198 4.340 -0.006 0.000 0.210 238 L C 1.977 178.932 176.870 0.140 0.000 1.076 238 L CA 1.603 56.524 54.840 0.134 0.000 0.749 238 L CB -0.188 41.955 42.059 0.141 0.000 0.893 238 L HN 0.189 nan 8.230 nan 0.000 0.432 239 V N -5.126 114.904 119.914 0.194 0.000 3.578 239 V HA 0.311 4.428 4.120 -0.006 0.000 0.290 239 V C 1.023 177.261 176.094 0.239 0.000 1.376 239 V CA 0.102 62.519 62.300 0.195 0.000 1.083 239 V CB -0.537 31.405 31.823 0.198 0.000 0.911 239 V HN 0.453 nan 8.190 nan 0.000 0.433 240 K N 0.835 121.386 120.400 0.250 0.000 3.162 240 K HA -0.001 4.316 4.320 -0.006 0.000 0.268 240 K C 0.426 177.276 176.600 0.418 0.000 1.062 240 K CA 0.919 57.391 56.287 0.309 0.000 0.769 240 K CB -1.567 31.101 32.500 0.279 0.000 1.274 240 K HN 1.470 nan 8.250 nan 0.000 0.478 241 G N -1.170 107.847 108.800 0.362 0.000 2.295 241 G HA2 0.125 4.081 3.960 -0.006 0.000 0.155 241 G HA3 0.125 4.081 3.960 -0.006 0.000 0.155 241 G C -1.293 173.806 174.900 0.331 0.000 1.307 241 G CA -0.551 44.746 45.100 0.328 0.000 1.140 241 G HN 0.150 nan 8.290 nan 0.000 0.470 242 I N 1.128 121.875 120.570 0.296 0.000 2.474 242 I HA 0.631 4.798 4.170 -0.006 0.000 0.294 242 I C -0.432 175.946 176.117 0.435 0.000 1.005 242 I CA -0.822 60.721 61.300 0.405 0.000 1.113 242 I CB 2.120 40.299 38.000 0.298 0.000 1.289 242 I HN 0.419 nan 8.210 nan 0.000 0.436 243 N N 3.849 122.857 118.700 0.514 0.000 2.728 243 N HA 0.220 4.957 4.740 -0.006 0.000 0.221 243 N C -1.387 174.026 175.510 -0.162 0.000 1.412 243 N CA -0.403 52.781 53.050 0.223 0.000 1.003 243 N CB 0.139 38.688 38.487 0.103 0.000 1.525 243 N HN 0.658 nan 8.380 nan 0.000 0.552 244 H N -1.205 117.997 119.070 0.220 0.000 2.985 244 H HA 0.613 5.165 4.556 -0.006 0.000 0.360 244 H C -2.601 172.778 175.328 0.085 0.000 1.221 244 H CA -1.421 54.673 56.048 0.077 0.000 1.121 244 H CB 1.880 31.669 29.762 0.046 0.000 1.854 244 H HN 0.065 nan 8.280 nan 0.000 0.551 245 P HA 0.209 nan 4.420 nan 0.000 0.292 245 P C -1.069 176.158 177.300 -0.122 0.000 1.287 245 P CA -0.295 62.842 63.100 0.060 0.000 0.800 245 P CB 0.525 32.221 31.700 -0.007 0.000 0.945 246 F N 2.276 122.330 119.950 0.173 0.000 2.427 246 F HA 0.358 4.882 4.527 -0.005 0.000 0.346 246 F C 0.469 176.339 175.800 0.117 0.000 1.120 246 F CA -0.636 57.470 58.000 0.178 0.000 1.033 246 F CB 0.951 40.041 39.000 0.150 0.000 1.126 246 F HN -0.013 nan 8.300 nan 0.000 0.462 247 L N 5.362 126.706 121.223 0.203 0.000 2.283 247 L HA 0.296 4.632 4.340 -0.006 0.000 0.287 247 L C -0.133 176.823 176.870 0.142 0.000 1.073 247 L CA -0.433 54.489 54.840 0.136 0.000 0.822 247 L CB 0.260 42.369 42.059 0.083 0.000 1.186 247 L HN 0.475 nan 8.230 nan 0.000 0.436 248 L N 3.322 124.615 121.223 0.115 0.000 2.485 248 L HA -0.010 4.327 4.340 -0.006 0.000 0.275 248 L C 1.051 177.960 176.870 0.065 0.000 1.207 248 L CA -0.151 54.740 54.840 0.085 0.000 0.855 248 L CB 0.509 42.601 42.059 0.055 0.000 1.114 248 L HN 0.614 nan 8.230 nan 0.000 0.485 249 D N 0.825 121.258 120.400 0.054 0.000 2.162 249 D HA -0.052 4.585 4.640 -0.006 0.000 0.203 249 D C 0.483 176.800 176.300 0.029 0.000 0.967 249 D CA 1.355 55.380 54.000 0.041 0.000 0.840 249 D CB 0.241 41.063 40.800 0.036 0.000 0.972 249 D HN 0.486 nan 8.370 nan 0.000 0.482 250 Q N 0.236 120.049 119.800 0.022 0.000 2.309 250 Q HA 0.385 4.722 4.340 -0.006 0.000 0.270 250 Q C -0.712 175.298 176.000 0.018 0.000 1.023 250 Q CA -0.323 55.490 55.803 0.018 0.000 0.758 250 Q CB 2.288 31.033 28.738 0.013 0.000 1.247 250 Q HN 0.014 nan 8.270 nan 0.000 0.455 251 L N 1.460 122.695 121.223 0.019 0.000 2.466 251 L HA 0.832 5.168 4.340 -0.006 0.000 0.257 251 L C 0.554 177.436 176.870 0.020 0.000 1.189 251 L CA -0.425 54.427 54.840 0.019 0.000 0.813 251 L CB 0.650 42.720 42.059 0.019 0.000 1.118 251 L HN 0.825 nan 8.230 nan 0.000 0.471 252 G N 0.796 109.610 108.800 0.023 0.000 2.801 252 G HA2 -0.046 3.911 3.960 -0.006 0.000 0.648 252 G HA3 -0.046 3.911 3.960 -0.006 0.000 0.648 252 G C -0.448 174.482 174.900 0.050 0.000 1.415 252 G CA -0.752 44.365 45.100 0.028 0.000 0.887 252 G HN 0.488 nan 8.290 nan 0.000 0.627 253 L N 1.137 122.386 121.223 0.044 0.000 2.450 253 L HA 0.084 4.421 4.340 -0.006 0.000 0.224 253 L C 2.508 179.437 176.870 0.098 0.000 1.149 253 L CA 2.640 57.519 54.840 0.065 0.000 0.816 253 L CB -0.144 41.926 42.059 0.018 0.000 0.932 253 L HN 0.765 nan 8.230 nan 0.000 0.449 254 D N -1.066 119.379 120.400 0.074 0.000 2.249 254 D HA -0.155 4.482 4.640 -0.006 0.000 0.205 254 D C 0.972 177.385 176.300 0.187 0.000 0.962 254 D CA 0.241 54.281 54.000 0.066 0.000 0.860 254 D CB -0.047 40.768 40.800 0.024 0.000 0.955 254 D HN 0.276 nan 8.370 nan 0.000 0.505 255 K N 1.251 121.767 120.400 0.194 0.000 2.205 255 K HA 0.062 4.379 4.320 -0.006 0.000 0.279 255 K C -0.295 176.366 176.600 0.102 0.000 1.027 255 K CA -0.443 55.932 56.287 0.148 0.000 0.932 255 K CB 1.176 33.707 32.500 0.051 0.000 1.032 255 K HN -0.123 nan 8.250 nan 0.000 0.466 256 E N 3.998 124.175 120.200 -0.038 0.000 2.029 256 E HA -0.042 4.304 4.350 -0.006 0.000 0.276 256 E C 0.354 176.737 176.600 -0.362 0.000 1.163 256 E CA -0.244 55.862 56.400 -0.490 0.000 0.909 256 E CB 0.627 30.136 29.700 -0.319 0.000 1.046 256 E HN 0.529 nan 8.360 nan 0.000 0.406 257 Q N 2.133 121.682 119.800 -0.417 0.000 2.187 257 Q HA 0.068 4.404 4.340 -0.006 0.000 0.199 257 Q C 0.191 176.030 176.000 -0.268 0.000 0.957 257 Q CA 0.816 56.466 55.803 -0.255 0.000 0.857 257 Q CB 0.444 29.070 28.738 -0.187 0.000 0.929 257 Q HN 0.486 nan 8.270 nan 0.000 0.453 258 A N 0.391 122.971 122.820 -0.400 0.000 2.572 258 A HA 0.716 5.033 4.320 -0.006 0.000 0.295 258 A C -1.153 176.153 177.584 -0.462 0.000 1.072 258 A CA -0.679 51.113 52.037 -0.408 0.000 0.691 258 A CB 2.013 20.706 19.000 -0.512 0.000 1.291 258 A HN 0.083 nan 8.150 nan 0.000 0.404 259 R N 1.357 121.634 120.500 -0.372 0.000 2.533 259 R HA 0.563 4.900 4.340 -0.006 0.000 0.288 259 R C -2.404 173.729 176.300 -0.278 0.000 1.039 259 R CA -0.609 55.299 56.100 -0.319 0.000 0.909 259 R CB 1.463 31.629 30.300 -0.224 0.000 1.195 259 R HN 0.726 nan 8.270 nan 0.000 0.438 260 L N 3.469 124.518 121.223 -0.291 0.000 2.305 260 L HA 0.549 4.885 4.340 -0.006 0.000 0.284 260 L C -1.252 175.490 176.870 -0.213 0.000 1.013 260 L CA 0.170 54.898 54.840 -0.186 0.000 0.819 260 L CB 2.120 44.121 42.059 -0.097 0.000 1.227 260 L HN 0.617 nan 8.230 nan 0.000 0.417 261 T N 5.548 119.933 114.554 -0.282 0.000 2.876 261 T HA 0.674 5.020 4.350 -0.006 0.000 0.289 261 T C -1.439 172.830 174.700 -0.719 0.000 1.014 261 T CA -0.381 61.451 62.100 -0.448 0.000 0.986 261 T CB 1.700 70.288 68.868 -0.467 0.000 1.021 261 T HN 0.468 nan 8.240 nan 0.000 0.458 262 L N 3.567 124.447 121.223 -0.571 0.000 2.504 262 L HA 0.446 4.783 4.340 -0.006 0.000 0.265 262 L C -0.154 176.639 176.870 -0.128 0.000 0.975 262 L CA 0.191 54.768 54.840 -0.437 0.000 0.864 262 L CB 0.274 41.999 42.059 -0.557 0.000 1.212 262 L HN 0.712 nan 8.230 nan 0.000 0.416 263 D N 1.942 122.459 120.400 0.196 0.000 4.100 263 D HA -0.278 4.359 4.640 -0.006 0.000 0.138 263 D C 0.013 176.340 176.300 0.045 0.000 0.819 263 D CA 1.831 55.934 54.000 0.171 0.000 1.117 263 D CB -0.186 40.696 40.800 0.136 0.000 0.537 263 D HN 0.681 nan 8.370 nan 0.000 0.539 264 D N 0.877 121.301 120.400 0.039 0.000 2.339 264 D HA 0.107 4.744 4.640 -0.006 0.000 0.217 264 D C 0.040 176.325 176.300 -0.026 0.000 1.050 264 D CA 0.682 54.694 54.000 0.020 0.000 0.856 264 D CB 0.268 41.099 40.800 0.052 0.000 0.922 264 D HN 0.108 nan 8.370 nan 0.000 0.518 265 T N 0.006 114.518 114.554 -0.071 0.000 2.829 265 T HA 0.503 4.850 4.350 -0.006 0.000 0.280 265 T C -0.091 174.527 174.700 -0.136 0.000 0.999 265 T CA -0.493 61.550 62.100 -0.094 0.000 0.983 265 T CB 2.290 71.089 68.868 -0.115 0.000 0.968 265 T HN -0.278 nan 8.240 nan 0.000 0.446 266 S N 2.132 117.777 115.700 -0.093 0.000 2.570 266 S HA 0.685 5.152 4.470 -0.006 0.000 0.286 266 S C -1.046 173.504 174.600 -0.083 0.000 1.099 266 S CA -0.788 57.351 58.200 -0.102 0.000 0.913 266 S CB 1.058 64.234 63.200 -0.040 0.000 1.085 266 S HN 0.484 nan 8.310 nan 0.000 0.480 267 I N 2.531 123.015 120.570 -0.142 0.000 2.418 267 I HA 0.404 4.571 4.170 -0.006 0.000 0.287 267 I C -0.195 175.826 176.117 -0.160 0.000 1.008 267 I CA -0.463 60.754 61.300 -0.138 0.000 1.104 267 I CB 1.355 39.149 38.000 -0.343 0.000 1.264 267 I HN 0.491 nan 8.210 nan 0.000 0.438 268 S N 5.301 120.993 115.700 -0.013 0.000 2.509 268 S HA 0.721 5.187 4.470 -0.006 0.000 0.297 268 S C -0.135 174.300 174.600 -0.274 0.000 1.118 268 S CA -0.678 57.424 58.200 -0.163 0.000 1.074 268 S CB 2.465 65.663 63.200 -0.003 0.000 1.038 268 S HN 0.303 nan 8.310 nan 0.000 0.498 269 V N 3.400 122.945 119.914 -0.615 0.000 2.417 269 V HA 0.565 4.682 4.120 -0.006 0.000 0.291 269 V C -1.165 174.402 176.094 -0.879 0.000 1.024 269 V CA -0.542 61.374 62.300 -0.639 0.000 0.861 269 V CB 0.482 31.940 31.823 -0.608 0.000 0.985 269 V HN 0.776 nan 8.190 nan 0.000 0.436 270 F N 2.125 121.910 119.950 -0.274 0.000 2.551 270 F HA 0.818 5.342 4.527 -0.006 0.000 0.316 270 F C 0.293 175.972 175.800 -0.203 0.000 1.089 270 F CA -0.498 57.392 58.000 -0.184 0.000 0.915 270 F CB 2.462 41.387 39.000 -0.125 0.000 1.186 270 F HN 0.474 nan 8.300 nan 0.000 0.456 271 T N -0.065 114.513 114.554 0.041 0.000 2.802 271 T HA 0.272 4.618 4.350 -0.006 0.000 0.311 271 T C -0.898 173.817 174.700 0.025 0.000 1.405 271 T CA -0.644 61.457 62.100 0.002 0.000 1.016 271 T CB 1.305 70.150 68.868 -0.038 0.000 1.352 271 T HN 0.703 nan 8.240 nan 0.000 0.498 272 D N 1.081 121.495 120.400 0.022 0.000 2.395 272 D HA 0.163 4.800 4.640 -0.006 0.000 0.213 272 D C 0.362 176.668 176.300 0.009 0.000 1.110 272 D CA -0.092 53.917 54.000 0.016 0.000 0.835 272 D CB 0.330 41.136 40.800 0.011 0.000 0.965 272 D HN 0.266 nan 8.370 nan 0.000 0.505 273 Q N 0.788 120.595 119.800 0.012 0.000 2.256 273 Q HA 0.269 4.606 4.340 -0.006 0.000 0.232 273 Q C -1.633 174.381 176.000 0.024 0.000 0.965 273 Q CA -1.614 54.199 55.803 0.016 0.000 0.908 273 Q CB 1.134 29.883 28.738 0.018 0.000 1.209 273 Q HN 0.043 nan 8.270 nan 0.000 0.489 274 P HA -0.001 nan 4.420 nan 0.000 0.239 274 P C 0.064 177.397 177.300 0.055 0.000 1.188 274 P CA 0.625 63.748 63.100 0.037 0.000 0.794 274 P CB 0.613 32.333 31.700 0.034 0.000 0.937 275 S N -0.816 114.922 115.700 0.063 0.000 2.651 275 S HA 0.679 5.145 4.470 -0.006 0.000 0.279 275 S C -1.160 173.508 174.600 0.114 0.000 1.148 275 S CA -0.842 57.417 58.200 0.098 0.000 0.837 275 S CB 1.361 64.615 63.200 0.090 0.000 1.138 275 S HN -0.134 nan 8.310 nan 0.000 0.478 276 I N 1.893 122.572 120.570 0.182 0.000 2.468 276 I HA 0.379 4.546 4.170 -0.006 0.000 0.285 276 I C -1.080 175.201 176.117 0.273 0.000 1.039 276 I CA -0.988 60.436 61.300 0.208 0.000 1.074 276 I CB 2.127 40.263 38.000 0.227 0.000 1.228 276 I HN 0.451 nan 8.210 nan 0.000 0.436 277 V N 7.407 127.433 119.914 0.186 0.000 2.406 277 V HA 0.378 4.494 4.120 -0.006 0.000 0.272 277 V C 0.157 176.342 176.094 0.152 0.000 1.043 277 V CA -0.159 62.249 62.300 0.180 0.000 0.915 277 V CB 1.393 33.260 31.823 0.073 0.000 0.988 277 V HN 0.465 nan 8.190 nan 0.000 0.466 278 I N 5.927 126.645 120.570 0.246 0.000 2.378 278 I HA 0.452 4.619 4.170 -0.006 0.000 0.291 278 I C -0.916 175.313 176.117 0.187 0.000 0.992 278 I CA -0.368 60.986 61.300 0.089 0.000 1.154 278 I CB 1.540 39.532 38.000 -0.013 0.000 1.315 278 I HN 0.543 nan 8.210 nan 0.000 0.448 279 F N 5.391 125.272 119.950 -0.115 0.000 2.507 279 F HA 0.365 4.890 4.527 -0.005 0.000 0.328 279 F C 0.560 176.335 175.800 -0.042 0.000 1.136 279 F CA -0.958 57.009 58.000 -0.055 0.000 0.930 279 F CB 1.741 40.701 39.000 -0.066 0.000 1.166 279 F HN 0.426 nan 8.300 nan 0.000 0.436 280 T N 3.217 117.460 114.554 -0.518 0.000 3.268 280 T HA 0.493 4.840 4.350 -0.006 0.000 0.244 280 T C 0.721 175.003 174.700 -0.696 0.000 0.915 280 T CA 0.026 61.850 62.100 -0.459 0.000 0.935 280 T CB -0.577 68.220 68.868 -0.119 0.000 1.110 280 T HN 1.683 nan 8.240 nan 0.000 0.573 281 A N 1.684 123.695 122.820 -1.349 0.000 2.560 281 A HA -0.179 4.138 4.320 -0.006 0.000 0.299 281 A C 0.785 177.765 177.584 -1.007 0.000 1.484 281 A CA 0.364 51.712 52.037 -1.148 0.000 0.749 281 A CB -2.368 16.445 19.000 -0.311 0.000 1.072 281 A HN 0.706 nan 8.150 nan 0.000 0.426 282 N N 0.102 118.212 118.700 -0.984 0.000 2.906 282 N HA 0.187 4.924 4.740 -0.006 0.000 0.282 282 N C 0.316 175.768 175.510 -0.096 0.000 1.293 282 N CA 0.311 53.112 53.050 -0.415 0.000 1.059 282 N CB -0.583 37.923 38.487 0.031 0.000 1.388 282 N HN 0.696 nan 8.380 nan 0.000 0.533 283 F N 0.192 120.281 119.950 0.231 0.000 2.811 283 F HA 0.104 4.627 4.527 -0.006 0.000 0.301 283 F C 2.052 177.937 175.800 0.141 0.000 1.151 283 F CA -0.068 58.059 58.000 0.212 0.000 1.412 283 F CB -0.152 38.930 39.000 0.137 0.000 1.113 283 F HN 0.232 nan 8.300 nan 0.000 0.579 284 G N 1.822 110.787 108.800 0.275 0.000 2.566 284 G HA2 -0.428 3.529 3.960 -0.006 0.000 0.280 284 G HA3 -0.428 3.529 3.960 -0.006 0.000 0.280 284 G C 0.302 175.205 174.900 0.004 0.000 1.225 284 G CA 0.493 45.495 45.100 -0.164 0.000 0.966 284 G HN 0.437 nan 8.290 nan 0.000 0.560 285 D N 0.443 120.832 120.400 -0.017 0.000 2.336 285 D HA 0.292 4.929 4.640 -0.006 0.000 0.228 285 D C 2.035 178.354 176.300 0.032 0.000 1.120 285 D CA 0.391 54.395 54.000 0.007 0.000 0.839 285 D CB 0.309 41.097 40.800 -0.021 0.000 0.932 285 D HN 0.506 nan 8.370 nan 0.000 0.509 286 L N 1.782 123.048 121.223 0.071 0.000 2.051 286 L HA -0.009 4.328 4.340 -0.006 0.000 0.214 286 L C 1.707 178.574 176.870 -0.004 0.000 1.076 286 L CA 2.066 56.928 54.840 0.037 0.000 0.758 286 L CB -1.080 41.010 42.059 0.052 0.000 0.890 286 L HN 0.410 nan 8.230 nan 0.000 0.433 287 G N 0.194 109.005 108.800 0.018 0.000 2.338 287 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.296 287 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.296 287 G C 0.423 175.310 174.900 -0.023 0.000 1.040 287 G CA 0.541 45.647 45.100 0.010 0.000 1.004 287 G HN 0.553 nan 8.290 nan 0.000 0.509 288 T N 0.587 115.111 114.554 -0.049 0.000 2.928 288 T HA 0.317 4.664 4.350 -0.006 0.000 0.305 288 T C 1.175 175.841 174.700 -0.056 0.000 1.035 288 T CA 0.018 62.053 62.100 -0.108 0.000 1.145 288 T CB 0.861 69.635 68.868 -0.158 0.000 0.963 288 T HN 0.336 nan 8.240 nan 0.000 0.545 289 L N 3.970 125.096 121.223 -0.161 0.000 2.313 289 L HA 0.302 4.639 4.340 -0.006 0.000 0.282 289 L C -0.717 176.027 176.870 -0.211 0.000 1.092 289 L CA -0.357 54.414 54.840 -0.116 0.000 0.831 289 L CB 0.132 42.112 42.059 -0.132 0.000 1.159 289 L HN 0.681 nan 8.230 nan 0.000 0.442 290 Y N 2.885 123.155 120.300 -0.049 0.000 2.345 290 Y HA 0.286 4.833 4.550 -0.006 0.000 0.331 290 Y C 0.259 176.044 175.900 -0.192 0.000 0.959 290 Y CA -0.722 57.263 58.100 -0.193 0.000 1.204 290 Y CB 0.618 38.902 38.460 -0.294 0.000 1.135 290 Y HN 0.511 nan 8.280 nan 0.000 0.477 291 H N 3.087 122.225 119.070 0.113 0.000 2.713 291 H HA -0.207 4.345 4.556 -0.005 0.000 0.311 291 H C 0.340 175.705 175.328 0.061 0.000 1.175 291 H CA 0.967 57.059 56.048 0.072 0.000 1.143 291 H CB -1.333 28.472 29.762 0.072 0.000 1.434 291 H HN 0.944 nan 8.280 nan 0.000 0.418 292 E N -2.783 117.474 120.200 0.095 0.000 3.799 292 E HA -0.194 4.152 4.350 -0.006 0.000 0.320 292 E C -0.061 176.579 176.600 0.067 0.000 0.760 292 E CA 1.021 57.456 56.400 0.058 0.000 1.153 292 E CB -0.653 29.078 29.700 0.050 0.000 1.589 292 E HN 0.439 nan 8.360 nan 0.000 0.448 293 K N 1.476 121.937 120.400 0.101 0.000 2.185 293 K HA 0.379 4.695 4.320 -0.006 0.000 0.269 293 K C 0.218 176.874 176.600 0.093 0.000 0.987 293 K CA -0.516 55.829 56.287 0.097 0.000 0.865 293 K CB 1.575 34.147 32.500 0.119 0.000 1.090 293 K HN 0.005 nan 8.250 nan 0.000 0.450 294 K N 2.518 122.956 120.400 0.064 0.000 2.349 294 K HA -0.000 4.316 4.320 -0.006 0.000 0.288 294 K C 0.004 176.650 176.600 0.076 0.000 1.058 294 K CA -0.084 56.237 56.287 0.057 0.000 0.953 294 K CB 0.596 33.115 32.500 0.033 0.000 0.997 294 K HN 0.449 nan 8.250 nan 0.000 0.477 295 Q N 3.514 123.382 119.800 0.114 0.000 2.337 295 Q HA 0.093 4.429 4.340 -0.006 0.000 0.270 295 Q C -0.383 175.659 176.000 0.070 0.000 1.002 295 Q CA -0.604 55.257 55.803 0.096 0.000 0.888 295 Q CB 0.835 29.666 28.738 0.154 0.000 1.222 295 Q HN 0.514 nan 8.270 nan 0.000 0.400 296 V N 1.503 121.443 119.914 0.043 0.000 2.863 296 V HA 0.259 4.376 4.120 -0.006 0.000 0.307 296 V C -0.085 176.033 176.094 0.040 0.000 1.061 296 V CA -0.870 61.454 62.300 0.041 0.000 1.024 296 V CB 1.127 32.961 31.823 0.018 0.000 1.049 296 V HN 0.891 nan 8.190 nan 0.000 0.471 297 H N 2.662 121.661 119.070 -0.118 0.000 3.070 297 H HA 0.155 4.708 4.556 -0.006 0.000 0.313 297 H C 0.708 175.803 175.328 -0.388 0.000 0.997 297 H CA 1.598 57.469 56.048 -0.295 0.000 1.438 297 H CB -0.679 28.829 29.762 -0.424 0.000 1.455 297 H HN 1.035 nan 8.280 nan 0.000 0.575 298 H N 0.488 119.190 119.070 -0.613 0.000 3.109 298 H HA -0.149 4.404 4.556 -0.006 0.000 0.245 298 H C 1.196 176.318 175.328 -0.342 0.000 1.187 298 H CA 0.246 55.901 56.048 -0.655 0.000 1.136 298 H CB -1.314 27.801 29.762 -1.078 0.000 1.243 298 H HN 0.799 nan 8.280 nan 0.000 0.328 299 G N 0.688 109.413 108.800 -0.125 0.000 3.424 299 G HA2 0.478 4.435 3.960 -0.006 0.000 0.263 299 G HA3 0.478 4.435 3.960 -0.006 0.000 0.263 299 G C 0.603 175.417 174.900 -0.143 0.000 1.310 299 G CA 0.543 45.580 45.100 -0.104 0.000 1.089 299 G HN 0.659 nan 8.290 nan 0.000 0.534 300 G N -0.753 107.971 108.800 -0.126 0.000 2.355 300 G HA2 0.441 4.398 3.960 -0.006 0.000 0.296 300 G HA3 0.441 4.398 3.960 -0.006 0.000 0.296 300 G C -1.920 172.988 174.900 0.013 0.000 1.507 300 G CA -0.722 44.352 45.100 -0.045 0.000 0.823 300 G HN 0.524 nan 8.290 nan 0.000 0.569 301 I N 0.786 121.412 120.570 0.093 0.000 2.692 301 I HA 0.687 4.854 4.170 -0.006 0.000 0.293 301 I C 0.059 176.082 176.117 -0.156 0.000 1.200 301 I CA -0.568 60.672 61.300 -0.101 0.000 1.036 301 I CB 2.372 40.222 38.000 -0.250 0.000 1.258 301 I HN 0.922 nan 8.210 nan 0.000 0.421 302 T N 2.725 117.051 114.554 -0.380 0.000 2.952 302 T HA 0.639 4.986 4.350 -0.006 0.000 0.286 302 T C -0.756 173.584 174.700 -0.601 0.000 1.024 302 T CA -0.429 61.440 62.100 -0.385 0.000 1.029 302 T CB 1.485 70.055 68.868 -0.496 0.000 1.094 302 T HN 0.345 nan 8.240 nan 0.000 0.515 303 F N 0.327 120.358 119.950 0.135 0.000 2.809 303 F HA 0.337 4.861 4.527 -0.006 0.000 0.369 303 F C 0.050 175.942 175.800 0.153 0.000 1.225 303 F CA -0.853 57.246 58.000 0.166 0.000 1.201 303 F CB 1.155 40.331 39.000 0.293 0.000 1.527 303 F HN 0.588 nan 8.300 nan 0.000 0.565 304 E N 1.931 122.219 120.200 0.147 0.000 2.052 304 E HA 0.285 4.632 4.350 -0.006 0.000 0.283 304 E C -0.743 175.921 176.600 0.106 0.000 1.071 304 E CA -0.448 56.000 56.400 0.080 0.000 0.851 304 E CB 0.725 30.385 29.700 -0.068 0.000 1.066 304 E HN 0.383 nan 8.360 nan 0.000 0.396 305 C N 4.246 123.619 119.300 0.122 0.000 2.415 305 C HA 0.329 4.786 4.460 -0.006 0.000 0.369 305 C C 0.277 175.281 174.990 0.024 0.000 1.279 305 C CA -0.348 58.715 59.018 0.076 0.000 1.886 305 C CB -1.157 26.615 27.740 0.053 0.000 2.468 305 C HN 0.848 nan 8.230 nan 0.000 0.553 306 Q N 1.248 121.060 119.800 0.021 0.000 2.975 306 Q HA 0.491 4.828 4.340 -0.006 0.000 0.324 306 Q C -1.835 174.175 176.000 0.017 0.000 0.830 306 Q CA -0.906 54.893 55.803 -0.006 0.000 0.818 306 Q CB 0.592 29.309 28.738 -0.036 0.000 1.440 306 Q HN 0.257 nan 8.270 nan 0.000 0.475 307 V N 1.836 121.760 119.914 0.016 0.000 2.614 307 V HA 0.227 4.344 4.120 -0.006 0.000 0.291 307 V C 0.376 176.479 176.094 0.015 0.000 1.049 307 V CA 0.207 62.522 62.300 0.025 0.000 1.038 307 V CB 1.368 33.213 31.823 0.036 0.000 0.980 307 V HN 0.728 nan 8.190 nan 0.000 0.481 308 S N 6.988 122.699 115.700 0.018 0.000 2.558 308 S HA 0.129 4.595 4.470 -0.006 0.000 0.291 308 S C -2.116 172.479 174.600 -0.009 0.000 1.306 308 S CA -0.763 57.441 58.200 0.007 0.000 1.056 308 S CB 0.498 63.699 63.200 0.001 0.000 0.836 308 S HN 0.620 nan 8.310 nan 0.000 0.504 309 P HA 0.320 nan 4.420 nan 0.000 0.272 309 P C 0.783 178.057 177.300 -0.043 0.000 1.223 309 P CA 0.517 63.597 63.100 -0.034 0.000 0.784 309 P CB 0.337 32.005 31.700 -0.053 0.000 0.923 310 G N 0.947 109.723 108.800 -0.040 0.000 2.176 310 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.232 310 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.232 310 G C 1.045 175.928 174.900 -0.027 0.000 0.986 310 G CA 0.446 45.521 45.100 -0.042 0.000 0.643 310 G HN 0.616 nan 8.290 nan 0.000 0.522 311 S N -0.092 115.599 115.700 -0.015 0.000 2.537 311 S HA 0.023 4.489 4.470 -0.006 0.000 0.240 311 S C 1.661 176.259 174.600 -0.002 0.000 0.981 311 S CA 1.745 59.941 58.200 -0.005 0.000 0.948 311 S CB -0.006 63.198 63.200 0.006 0.000 0.759 311 S HN 0.493 nan 8.310 nan 0.000 0.531 312 E N 1.342 121.538 120.200 -0.006 0.000 2.106 312 E HA -0.045 4.302 4.350 -0.006 0.000 0.192 312 E C 2.126 178.722 176.600 -0.007 0.000 0.984 312 E CA 1.267 57.665 56.400 -0.003 0.000 0.806 312 E CB -0.204 29.493 29.700 -0.005 0.000 0.750 312 E HN 0.577 nan 8.360 nan 0.000 0.458 313 Q N -0.703 119.089 119.800 -0.014 0.000 2.349 313 Q HA 0.282 4.619 4.340 -0.006 0.000 0.209 313 Q C 0.139 176.129 176.000 -0.016 0.000 0.920 313 Q CA 0.505 56.298 55.803 -0.017 0.000 0.901 313 Q CB 0.840 29.563 28.738 -0.025 0.000 1.021 313 Q HN 0.187 nan 8.270 nan 0.000 0.519 314 I N 1.869 122.428 120.570 -0.018 0.000 2.621 314 I HA 0.200 4.366 4.170 -0.006 0.000 0.276 314 I C -1.901 174.211 176.117 -0.008 0.000 1.118 314 I CA -1.824 59.466 61.300 -0.016 0.000 1.159 314 I CB 1.497 39.481 38.000 -0.027 0.000 1.357 314 I HN -0.072 nan 8.210 nan 0.000 0.513 315 P HA -0.239 nan 4.420 nan 0.000 0.218 315 P C 1.340 178.644 177.300 0.006 0.000 1.150 315 P CA 1.404 64.506 63.100 0.004 0.000 0.841 315 P CB 0.305 32.009 31.700 0.006 0.000 0.784 316 E N -0.641 119.561 120.200 0.003 0.000 2.209 316 E HA -0.147 4.200 4.350 -0.006 0.000 0.196 316 E C 1.935 178.540 176.600 0.008 0.000 0.993 316 E CA 0.565 56.968 56.400 0.006 0.000 0.819 316 E CB -0.458 29.244 29.700 0.003 0.000 0.745 316 E HN 0.240 nan 8.360 nan 0.000 0.477 317 L N -0.601 120.624 121.223 0.004 0.000 2.131 317 L HA -0.067 4.270 4.340 -0.006 0.000 0.210 317 L C 1.361 178.240 176.870 0.015 0.000 1.092 317 L CA 1.004 55.848 54.840 0.006 0.000 0.759 317 L CB -0.286 41.771 42.059 -0.003 0.000 0.903 317 L HN 0.240 nan 8.230 nan 0.000 0.435 318 G N -1.324 107.487 108.800 0.017 0.000 2.350 318 G HA2 0.023 3.979 3.960 -0.006 0.000 0.282 318 G HA3 0.023 3.979 3.960 -0.006 0.000 0.282 318 G C -2.108 172.809 174.900 0.028 0.000 1.314 318 G CA -0.621 44.494 45.100 0.025 0.000 0.915 318 G HN -0.083 nan 8.290 nan 0.000 0.499 319 D N 0.093 120.516 120.400 0.039 0.000 2.575 319 D HA 0.452 5.089 4.640 -0.006 0.000 0.250 319 D C 1.077 177.417 176.300 0.065 0.000 1.279 319 D CA -0.466 53.561 54.000 0.045 0.000 0.925 319 D CB 1.107 41.933 40.800 0.042 0.000 1.261 319 D HN 0.775 nan 8.370 nan 0.000 0.567 320 I N 0.939 121.549 120.570 0.066 0.000 3.861 320 I HA 0.238 4.405 4.170 -0.006 0.000 0.329 320 I C 0.618 176.796 176.117 0.101 0.000 1.321 320 I CA -0.515 60.839 61.300 0.090 0.000 1.126 320 I CB 0.014 38.053 38.000 0.064 0.000 1.018 320 I HN 0.129 nan 8.210 nan 0.000 0.407 321 S N 1.837 117.586 115.700 0.082 0.000 2.593 321 S HA 0.491 4.958 4.470 -0.006 0.000 0.269 321 S C -0.577 174.079 174.600 0.093 0.000 1.334 321 S CA -0.564 57.680 58.200 0.073 0.000 1.015 321 S CB 1.841 65.069 63.200 0.047 0.000 0.912 321 S HN 0.403 nan 8.310 nan 0.000 0.541 322 L N 1.699 122.965 121.223 0.072 0.000 2.441 322 L HA 0.523 4.860 4.340 -0.006 0.000 0.270 322 L C -0.676 176.210 176.870 0.027 0.000 0.973 322 L CA -0.417 54.463 54.840 0.067 0.000 0.842 322 L CB 1.650 43.744 42.059 0.059 0.000 1.239 322 L HN 0.688 nan 8.230 nan 0.000 0.406 323 K N 3.411 123.829 120.400 0.029 0.000 2.295 323 K HA 0.519 4.835 4.320 -0.006 0.000 0.270 323 K C 0.047 176.648 176.600 0.002 0.000 1.011 323 K CA -0.074 56.222 56.287 0.015 0.000 0.953 323 K CB 1.237 33.749 32.500 0.020 0.000 0.956 323 K HN 0.813 nan 8.250 nan 0.000 0.477 324 A N 1.018 123.836 122.820 -0.003 0.000 2.561 324 A HA 0.316 4.632 4.320 -0.006 0.000 0.234 324 A C 1.348 178.928 177.584 -0.007 0.000 1.055 324 A CA 1.031 53.062 52.037 -0.011 0.000 0.756 324 A CB -0.554 18.442 19.000 -0.007 0.000 0.986 324 A HN 0.932 nan 8.150 nan 0.000 0.505 325 G N 0.968 109.759 108.800 -0.014 0.000 2.284 325 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.261 325 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.261 325 G C 0.206 175.105 174.900 -0.003 0.000 0.997 325 G CA 0.742 45.837 45.100 -0.009 0.000 0.621 325 G HN 0.914 nan 8.290 nan 0.000 0.534 326 E N 0.921 121.122 120.200 0.003 0.000 2.316 326 E HA 0.336 4.682 4.350 -0.006 0.000 0.275 326 E C 0.290 176.903 176.600 0.022 0.000 1.029 326 E CA -0.344 56.066 56.400 0.016 0.000 0.871 326 E CB 0.861 30.577 29.700 0.027 0.000 1.022 326 E HN 0.331 nan 8.360 nan 0.000 0.418 327 K N 4.097 124.516 120.400 0.031 0.000 2.276 327 K HA 0.077 4.394 4.320 -0.006 0.000 0.285 327 K C -1.172 175.479 176.600 0.085 0.000 1.062 327 K CA -0.347 55.968 56.287 0.046 0.000 0.918 327 K CB 0.516 33.039 32.500 0.039 0.000 1.055 327 K HN 0.452 nan 8.250 nan 0.000 0.477 328 Y N 3.497 123.781 120.300 -0.028 0.000 2.320 328 Y HA 0.196 4.743 4.550 -0.006 0.000 0.324 328 Y C -0.721 175.205 175.900 0.044 0.000 1.190 328 Y CA 0.110 58.221 58.100 0.018 0.000 1.215 328 Y CB 1.133 39.602 38.460 0.015 0.000 1.221 328 Y HN 0.603 nan 8.280 nan 0.000 0.486 329 Q N 3.616 123.082 119.800 -0.558 0.000 2.353 329 Q HA 0.767 5.104 4.340 -0.006 0.000 0.275 329 Q C -1.862 173.796 176.000 -0.570 0.000 1.029 329 Q CA -1.182 54.412 55.803 -0.348 0.000 0.848 329 Q CB 2.424 31.139 28.738 -0.039 0.000 1.390 329 Q HN 0.838 nan 8.270 nan 0.000 0.401 330 A N 1.104 123.808 122.820 -0.194 0.000 2.549 330 A HA 0.864 5.181 4.320 -0.006 0.000 0.297 330 A C -1.195 176.533 177.584 0.240 0.000 1.061 330 A CA -0.503 51.522 52.037 -0.020 0.000 0.690 330 A CB 2.191 21.207 19.000 0.027 0.000 1.287 330 A HN 0.465 nan 8.150 nan 0.000 0.402 331 T N 1.806 116.479 114.554 0.198 0.000 2.937 331 T HA 0.665 5.011 4.350 -0.006 0.000 0.297 331 T C -0.718 174.037 174.700 0.092 0.000 0.991 331 T CA -0.202 62.018 62.100 0.200 0.000 0.990 331 T CB 1.591 70.554 68.868 0.158 0.000 0.991 331 T HN 0.654 nan 8.240 nan 0.000 0.440 332 T N 3.626 118.207 114.554 0.045 0.000 2.861 332 T HA 0.714 5.061 4.350 -0.006 0.000 0.287 332 T C -0.575 173.987 174.700 -0.229 0.000 1.003 332 T CA -0.510 61.536 62.100 -0.090 0.000 0.977 332 T CB 0.903 69.736 68.868 -0.058 0.000 0.996 332 T HN 0.434 nan 8.240 nan 0.000 0.448 333 I N 2.591 122.991 120.570 -0.282 0.000 2.533 333 I HA 0.425 4.591 4.170 -0.006 0.000 0.290 333 I C -1.409 174.539 176.117 -0.282 0.000 1.056 333 I CA -0.967 60.211 61.300 -0.202 0.000 1.057 333 I CB 1.971 39.977 38.000 0.010 0.000 1.240 333 I HN 0.610 nan 8.210 nan 0.000 0.423 334 Y N 3.983 124.342 120.300 0.099 0.000 2.328 334 Y HA 0.478 5.025 4.550 -0.006 0.000 0.333 334 Y C 0.331 176.526 175.900 0.491 0.000 0.958 334 Y CA -0.664 57.613 58.100 0.295 0.000 1.167 334 Y CB 1.983 40.724 38.460 0.468 0.000 1.151 334 Y HN 0.507 nan 8.280 nan 0.000 0.470 335 S N 4.067 120.087 115.700 0.533 0.000 2.503 335 S HA 0.707 5.174 4.470 -0.006 0.000 0.301 335 S C -1.289 173.444 174.600 0.223 0.000 1.087 335 S CA -0.817 57.640 58.200 0.428 0.000 1.042 335 S CB 1.553 64.951 63.200 0.330 0.000 1.043 335 S HN 0.600 nan 8.310 nan 0.000 0.489 336 L N 3.868 125.143 121.223 0.087 0.000 2.295 336 L HA 0.658 4.995 4.340 -0.006 0.000 0.285 336 L C -0.877 175.680 176.870 -0.521 0.000 1.035 336 L CA 0.176 54.923 54.840 -0.155 0.000 0.806 336 L CB 0.767 42.725 42.059 -0.168 0.000 1.214 336 L HN 0.857 nan 8.230 nan 0.000 0.426 337 H N 2.410 121.487 119.070 0.012 0.000 2.865 337 H HA 0.542 5.095 4.556 -0.006 0.000 0.372 337 H C -0.965 174.340 175.328 -0.038 0.000 1.173 337 H CA -0.781 55.266 56.048 -0.003 0.000 1.147 337 H CB 2.271 32.032 29.762 -0.001 0.000 1.805 337 H HN 0.540 nan 8.280 nan 0.000 0.553 338 T N 2.028 116.661 114.554 0.131 0.000 2.861 338 T HA 0.193 4.539 4.350 -0.006 0.000 0.287 338 T C -0.213 174.509 174.700 0.037 0.000 1.003 338 T CA -0.962 61.168 62.100 0.049 0.000 0.977 338 T CB 0.925 69.812 68.868 0.032 0.000 0.996 338 T HN 0.542 nan 8.240 nan 0.000 0.448 339 K N 1.949 122.356 120.400 0.010 0.000 3.077 339 K HA -0.173 4.143 4.320 -0.006 0.000 0.264 339 K C 0.638 177.202 176.600 -0.059 0.000 1.008 339 K CA -0.064 56.218 56.287 -0.008 0.000 0.740 339 K CB -1.349 31.163 32.500 0.021 0.000 1.273 339 K HN 0.324 nan 8.250 nan 0.000 0.477 340 L N 0.762 121.944 121.223 -0.069 0.000 2.201 340 L HA -0.096 4.241 4.340 -0.006 0.000 0.212 340 L C 1.162 177.923 176.870 -0.183 0.000 1.105 340 L CA 1.905 56.675 54.840 -0.117 0.000 0.775 340 L CB -0.114 41.880 42.059 -0.108 0.000 0.913 340 L HN 0.517 nan 8.230 nan 0.000 0.440 341 E N -3.184 116.890 120.200 -0.210 0.000 2.449 341 E HA 0.227 4.573 4.350 -0.006 0.000 0.278 341 E C -1.175 175.236 176.600 -0.315 0.000 1.059 341 E CA -0.865 55.339 56.400 -0.327 0.000 0.854 341 E CB 0.473 30.071 29.700 -0.171 0.000 1.465 341 E HN 0.011 nan 8.360 nan 0.000 0.462 342 H N 1.129 120.165 119.070 -0.056 0.000 2.640 342 H HA 0.248 4.800 4.556 -0.005 0.000 0.297 342 H C -0.768 174.376 175.328 -0.307 0.000 1.073 342 H CA -0.168 55.764 56.048 -0.194 0.000 1.305 342 H CB 0.284 30.015 29.762 -0.051 0.000 1.404 342 H HN 0.404 nan 8.280 nan 0.000 0.459 343 H N 4.865 123.590 119.070 -0.575 0.000 2.866 343 H HA 0.159 4.712 4.556 -0.005 0.000 0.287 343 H C -1.034 173.963 175.328 -0.551 0.000 1.106 343 H CA -0.568 55.275 56.048 -0.343 0.000 1.396 343 H CB 0.181 29.888 29.762 -0.090 0.000 1.469 343 H HN 0.651 nan 8.280 nan 0.000 0.500 344 H N 5.607 124.422 119.070 -0.425 0.000 2.791 344 H HA 0.292 4.845 4.556 -0.005 0.000 0.272 344 H C -0.147 174.769 175.328 -0.688 0.000 1.188 344 H CA -0.445 55.382 56.048 -0.369 0.000 1.436 344 H CB 0.374 30.017 29.762 -0.199 0.000 1.467 344 H HN 0.675 nan 8.280 nan 0.000 0.500 345 H N 1.368 120.410 119.070 -0.048 0.000 2.864 345 H HA 0.318 4.870 4.556 -0.005 0.000 0.354 345 H C -0.201 175.201 175.328 0.124 0.000 1.208 345 H CA -0.684 55.341 56.048 -0.039 0.000 1.191 345 H CB 2.598 32.301 29.762 -0.098 0.000 1.889 345 H HN 0.709 nan 8.280 nan 0.000 0.574 346 H N -1.120 118.080 119.070 0.216 0.000 2.771 346 H HA 0.463 5.016 4.556 -0.006 0.000 0.361 346 H C -1.196 174.160 175.328 0.046 0.000 1.108 346 H CA -0.590 55.556 56.048 0.162 0.000 1.201 346 H CB 1.394 31.203 29.762 0.079 0.000 1.681 346 H HN 0.477 nan 8.280 nan 0.000 0.534 347 H N 0.000 119.220 119.070 0.251 0.000 2.539 347 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 347 H CA 0.000 56.158 56.048 0.184 0.000 1.023 347 H CB 0.000 29.847 29.762 0.141 0.000 1.292 347 H HN 0.000 nan 8.280 nan 0.000 0.496