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 2h6c_1_B DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TDMGIIREFA KGSAIIMPGE DTTSMIFLMD GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GSNSLIGRLY PTGNNIYATA MEQTRTCWFS EECLRVIFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVAEINTYN PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG AHHVTVSKVL ACLKKENILD KKKNKFIVYN DATA SEQUENCE LEELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.697 175.800 -0.171 0.000 0.967 19 F CA 0.000 57.798 58.000 -0.336 0.000 1.383 19 F CB 0.000 38.882 39.000 -0.197 0.000 1.145 20 F N 0.188 120.177 119.950 0.065 0.000 2.975 20 F HA -0.151 4.374 4.527 -0.004 0.000 0.319 20 F C -2.485 173.322 175.800 0.012 0.000 0.976 20 F CA -0.747 57.238 58.000 -0.025 0.000 1.072 20 F CB -2.083 36.842 39.000 -0.125 0.000 1.165 20 F HN -0.119 nan 8.300 nan 0.000 0.758 21 P HA 0.235 nan 4.420 nan 0.000 0.272 21 P C 0.146 177.562 177.300 0.192 0.000 1.230 21 P CA -0.031 63.172 63.100 0.172 0.000 0.788 21 P CB 0.653 32.441 31.700 0.147 0.000 0.949 22 I N 0.442 121.175 120.570 0.273 0.000 2.668 22 I HA 0.283 4.450 4.170 -0.004 0.000 0.276 22 I C 1.097 177.378 176.117 0.274 0.000 1.139 22 I CA -0.605 60.836 61.300 0.236 0.000 1.133 22 I CB 0.531 38.653 38.000 0.203 0.000 1.327 22 I HN 0.315 nan 8.210 nan 0.000 0.520 23 E N 3.909 124.236 120.200 0.212 0.000 2.068 23 E HA -0.298 4.050 4.350 -0.004 0.000 0.207 23 E C 2.317 178.983 176.600 0.109 0.000 1.032 23 E CA 3.561 60.072 56.400 0.185 0.000 0.839 23 E CB 0.215 29.983 29.700 0.113 0.000 0.758 23 E HN 0.679 nan 8.360 nan 0.000 0.457 24 K N 0.470 120.910 120.400 0.067 0.000 2.360 24 K HA -0.096 4.222 4.320 -0.004 0.000 0.201 24 K C 1.986 178.578 176.600 -0.013 0.000 1.046 24 K CA 1.546 57.850 56.287 0.029 0.000 0.940 24 K CB -0.922 31.615 32.500 0.062 0.000 0.748 24 K HN 0.251 nan 8.250 nan 0.000 0.465 25 L N 0.121 121.285 121.223 -0.098 0.000 2.376 25 L HA -0.115 4.222 4.340 -0.004 0.000 0.219 25 L C 2.642 179.312 176.870 -0.334 0.000 1.133 25 L CA 0.653 55.320 54.840 -0.289 0.000 0.816 25 L CB -0.111 41.515 42.059 -0.722 0.000 0.933 25 L HN 0.438 nan 8.230 nan 0.000 0.449 26 R N -0.155 120.257 120.500 -0.146 0.000 2.127 26 R HA -0.180 4.158 4.340 -0.004 0.000 0.238 26 R C 1.541 177.843 176.300 0.004 0.000 1.134 26 R CA 1.592 57.750 56.100 0.096 0.000 0.975 26 R CB -0.724 29.686 30.300 0.183 0.000 0.865 26 R HN 0.492 nan 8.270 nan 0.000 0.447 27 N N -0.226 118.390 118.700 -0.141 0.000 2.586 27 N HA -0.178 4.559 4.740 -0.004 0.000 0.191 27 N C 0.164 175.364 175.510 -0.518 0.000 1.085 27 N CA 1.059 53.882 53.050 -0.379 0.000 0.921 27 N CB 0.019 38.142 38.487 -0.606 0.000 0.954 27 N HN 0.373 nan 8.380 nan 0.000 0.448 28 Y N -2.459 117.859 120.300 0.030 0.000 2.779 28 Y HA 0.121 4.669 4.550 -0.004 0.000 0.251 28 Y C 1.593 177.660 175.900 0.278 0.000 1.145 28 Y CA -0.461 57.684 58.100 0.074 0.000 1.201 28 Y CB 0.127 38.543 38.460 -0.073 0.000 1.281 28 Y HN 0.092 nan 8.280 nan 0.000 0.563 29 T N -3.540 111.238 114.554 0.375 0.000 2.915 29 T HA -0.152 4.196 4.350 -0.004 0.000 0.269 29 T C 1.155 175.977 174.700 0.203 0.000 1.071 29 T CA 1.651 63.944 62.100 0.322 0.000 1.132 29 T CB -0.111 68.899 68.868 0.236 0.000 0.878 29 T HN 0.057 nan 8.240 nan 0.000 0.479 30 D N 1.042 121.553 120.400 0.185 0.000 2.309 30 D HA 0.053 4.690 4.640 -0.004 0.000 0.212 30 D C 1.783 178.166 176.300 0.139 0.000 0.968 30 D CA 0.864 54.940 54.000 0.128 0.000 0.882 30 D CB -0.226 40.631 40.800 0.096 0.000 0.918 30 D HN 0.534 nan 8.370 nan 0.000 0.503 31 M N -0.796 118.935 119.600 0.217 0.000 2.534 31 M HA 0.188 4.666 4.480 -0.004 0.000 0.263 31 M C 1.486 177.897 176.300 0.186 0.000 1.152 31 M CA 0.110 55.528 55.300 0.196 0.000 1.145 31 M CB 0.234 32.962 32.600 0.212 0.000 1.333 31 M HN -0.156 nan 8.290 nan 0.000 0.477 32 G N 1.270 110.181 108.800 0.185 0.000 2.570 32 G HA2 0.354 4.311 3.960 -0.004 0.000 0.276 32 G HA3 0.354 4.311 3.960 -0.004 0.000 0.276 32 G C -0.552 174.310 174.900 -0.063 0.000 1.346 32 G CA -0.381 44.664 45.100 -0.092 0.000 1.034 32 G HN 0.193 nan 8.290 nan 0.000 0.512 33 I N -0.614 119.907 120.570 -0.082 0.000 2.389 33 I HA 0.606 4.774 4.170 -0.004 0.000 0.288 33 I C -0.815 175.279 176.117 -0.038 0.000 0.999 33 I CA -1.361 59.907 61.300 -0.054 0.000 1.129 33 I CB 0.710 38.666 38.000 -0.072 0.000 1.288 33 I HN 0.374 nan 8.210 nan 0.000 0.444 34 I N 7.025 127.575 120.570 -0.035 0.000 2.395 34 I HA 0.596 4.764 4.170 -0.004 0.000 0.289 34 I C 0.674 176.758 176.117 -0.056 0.000 1.023 34 I CA -0.207 61.098 61.300 0.008 0.000 1.350 34 I CB 0.662 38.668 38.000 0.010 0.000 1.409 34 I HN 0.691 nan 8.210 nan 0.000 0.507 35 R N 4.361 124.859 120.500 -0.002 0.000 2.744 35 R HA 0.606 4.944 4.340 -0.004 0.000 0.279 35 R C -0.869 175.339 176.300 -0.153 0.000 0.977 35 R CA -0.875 55.101 56.100 -0.207 0.000 0.906 35 R CB 2.799 32.891 30.300 -0.347 0.000 1.197 35 R HN 0.533 nan 8.270 nan 0.000 0.463 36 E N 2.037 121.967 120.200 -0.449 0.000 2.241 36 E HA 0.383 4.731 4.350 -0.004 0.000 0.263 36 E C -1.584 174.754 176.600 -0.437 0.000 0.882 36 E CA -0.410 55.850 56.400 -0.232 0.000 0.769 36 E CB 1.254 30.874 29.700 -0.134 0.000 1.185 36 E HN 0.276 nan 8.360 nan 0.000 0.415 37 F N 1.903 121.871 119.950 0.031 0.000 2.482 37 F HA 0.591 5.115 4.527 -0.004 0.000 0.331 37 F C 0.579 176.391 175.800 0.020 0.000 1.115 37 F CA -0.774 57.242 58.000 0.028 0.000 0.955 37 F CB 1.694 40.722 39.000 0.048 0.000 1.136 37 F HN 0.448 nan 8.300 nan 0.000 0.452 38 A N 2.896 125.811 122.820 0.159 0.000 2.280 38 A HA 0.377 4.695 4.320 -0.004 0.000 0.268 38 A C 0.114 177.760 177.584 0.103 0.000 1.111 38 A CA -0.729 51.367 52.037 0.099 0.000 0.814 38 A CB 0.308 19.342 19.000 0.057 0.000 1.093 38 A HN 0.796 nan 8.150 nan 0.000 0.498 39 K N -0.521 119.921 120.400 0.070 0.000 2.524 39 K HA 0.279 4.596 4.320 -0.004 0.000 0.279 39 K C 1.227 177.862 176.600 0.058 0.000 0.993 39 K CA 1.313 57.634 56.287 0.058 0.000 1.030 39 K CB -0.213 32.313 32.500 0.043 0.000 0.891 39 K HN 1.581 nan 8.250 nan 0.000 0.488 40 G N 2.102 110.932 108.800 0.050 0.000 2.267 40 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.257 40 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.257 40 G C 0.040 174.978 174.900 0.064 0.000 0.998 40 G CA 0.389 45.518 45.100 0.049 0.000 0.620 40 G HN 0.646 nan 8.290 nan 0.000 0.529 41 S N 1.123 116.876 115.700 0.089 0.000 2.549 41 S HA 0.518 4.986 4.470 -0.004 0.000 0.286 41 S C 0.751 175.406 174.600 0.091 0.000 1.314 41 S CA 0.325 58.604 58.200 0.131 0.000 1.062 41 S CB 1.263 64.606 63.200 0.239 0.000 0.865 41 S HN 1.533 nan 8.310 nan 0.000 0.498 42 A N 2.796 125.681 122.820 0.109 0.000 2.331 42 A HA 0.549 4.867 4.320 -0.004 0.000 0.283 42 A C 0.754 178.356 177.584 0.030 0.000 1.142 42 A CA -0.563 51.518 52.037 0.073 0.000 0.812 42 A CB -0.040 19.042 19.000 0.136 0.000 1.074 42 A HN 1.012 nan 8.150 nan 0.000 0.497 43 I N 0.786 121.276 120.570 -0.133 0.000 4.456 43 I HA 0.427 4.595 4.170 -0.004 0.000 0.329 43 I C -0.782 175.304 176.117 -0.051 0.000 1.313 43 I CA 0.127 61.233 61.300 -0.324 0.000 1.205 43 I CB 0.145 37.574 38.000 -0.953 0.000 1.179 43 I HN 0.475 nan 8.210 nan 0.000 0.419 44 I N 3.186 123.745 120.570 -0.017 0.000 2.534 44 I HA 0.359 4.527 4.170 -0.004 0.000 0.288 44 I C -0.469 175.721 176.117 0.122 0.000 1.077 44 I CA -0.701 60.636 61.300 0.062 0.000 1.051 44 I CB 2.043 40.050 38.000 0.012 0.000 1.234 44 I HN 0.002 nan 8.210 nan 0.000 0.425 45 M N 5.627 125.289 119.600 0.105 0.000 2.250 45 M HA 0.390 4.867 4.480 -0.004 0.000 0.344 45 M C -2.411 173.915 176.300 0.043 0.000 1.150 45 M CA -1.559 53.789 55.300 0.080 0.000 1.147 45 M CB 0.130 32.752 32.600 0.038 0.000 1.498 45 M HN 0.089 nan 8.290 nan 0.000 0.461 46 P HA -0.016 nan 4.420 nan 0.000 0.267 46 P C 0.729 178.007 177.300 -0.037 0.000 1.195 46 P CA 0.799 63.861 63.100 -0.063 0.000 0.773 46 P CB 0.217 31.813 31.700 -0.173 0.000 0.837 47 G N 0.827 109.609 108.800 -0.030 0.000 2.361 47 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.294 47 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.294 47 G C 0.050 174.948 174.900 -0.004 0.000 1.004 47 G CA 0.306 45.394 45.100 -0.019 0.000 0.870 47 G HN 0.671 nan 8.290 nan 0.000 0.510 48 E N 0.141 120.346 120.200 0.007 0.000 2.115 48 E HA 0.398 4.746 4.350 -0.004 0.000 0.282 48 E C -0.545 176.070 176.600 0.026 0.000 0.987 48 E CA -0.846 55.569 56.400 0.025 0.000 0.797 48 E CB 0.506 30.234 29.700 0.047 0.000 1.086 48 E HN 0.142 nan 8.360 nan 0.000 0.397 49 D N 3.378 123.794 120.400 0.026 0.000 2.344 49 D HA 0.085 4.723 4.640 -0.004 0.000 0.253 49 D C -0.933 175.390 176.300 0.038 0.000 1.255 49 D CA 0.218 54.232 54.000 0.023 0.000 0.894 49 D CB 0.647 41.457 40.800 0.017 0.000 1.067 49 D HN 0.217 nan 8.370 nan 0.000 0.492 50 T N 2.164 116.738 114.554 0.034 0.000 2.882 50 T HA 0.391 4.739 4.350 -0.004 0.000 0.287 50 T C 1.028 175.738 174.700 0.017 0.000 0.992 50 T CA -0.582 61.549 62.100 0.051 0.000 1.076 50 T CB 1.345 70.226 68.868 0.021 0.000 0.961 50 T HN 0.444 nan 8.240 nan 0.000 0.490 51 T N -1.553 113.025 114.554 0.041 0.000 3.275 51 T HA 0.409 4.757 4.350 -0.004 0.000 0.298 51 T C -0.038 174.661 174.700 -0.000 0.000 0.988 51 T CA -0.486 61.598 62.100 -0.027 0.000 0.936 51 T CB 0.165 69.014 68.868 -0.032 0.000 1.159 51 T HN 0.366 nan 8.240 nan 0.000 0.519 52 S N 2.094 117.821 115.700 0.045 0.000 2.572 52 S HA 0.617 5.085 4.470 -0.004 0.000 0.274 52 S C -0.499 174.074 174.600 -0.045 0.000 1.150 52 S CA -0.963 57.279 58.200 0.070 0.000 0.944 52 S CB 1.436 64.805 63.200 0.281 0.000 1.071 52 S HN 0.218 nan 8.310 nan 0.000 0.479 53 M N 2.611 122.231 119.600 0.034 0.000 2.248 53 M HA 0.344 4.822 4.480 -0.004 0.000 0.337 53 M C -0.359 175.897 176.300 -0.072 0.000 1.121 53 M CA 0.141 55.468 55.300 0.045 0.000 1.155 53 M CB -0.714 32.003 32.600 0.194 0.000 1.514 53 M HN 0.547 nan 8.290 nan 0.000 0.452 54 I N 3.030 123.494 120.570 -0.176 0.000 2.382 54 I HA 0.268 4.436 4.170 -0.004 0.000 0.286 54 I C -0.900 175.199 176.117 -0.029 0.000 1.002 54 I CA -0.404 60.663 61.300 -0.389 0.000 1.135 54 I CB 1.085 38.649 38.000 -0.727 0.000 1.288 54 I HN 0.419 nan 8.210 nan 0.000 0.448 55 F N 7.769 127.684 119.950 -0.059 0.000 2.361 55 F HA 0.445 4.970 4.527 -0.002 0.000 0.364 55 F C -0.489 175.337 175.800 0.042 0.000 1.120 55 F CA -0.695 57.357 58.000 0.086 0.000 1.102 55 F CB 0.851 40.036 39.000 0.309 0.000 1.183 55 F HN 0.304 nan 8.300 nan 0.000 0.476 56 L N 8.337 129.231 121.223 -0.548 0.000 2.342 56 L HA 0.154 4.492 4.340 -0.004 0.000 0.285 56 L C 0.910 177.415 176.870 -0.607 0.000 1.095 56 L CA -0.021 54.563 54.840 -0.428 0.000 0.843 56 L CB 0.587 42.449 42.059 -0.327 0.000 1.201 56 L HN 0.814 nan 8.230 nan 0.000 0.445 57 M N 1.969 121.372 119.600 -0.329 0.000 2.216 57 M HA 0.120 4.598 4.480 -0.004 0.000 0.264 57 M C 0.092 176.333 176.300 -0.099 0.000 1.080 57 M CA 1.149 56.333 55.300 -0.194 0.000 1.153 57 M CB 0.055 32.671 32.600 0.027 0.000 1.356 57 M HN 0.494 nan 8.290 nan 0.000 0.432 58 D N -1.236 119.131 120.400 -0.054 0.000 2.717 58 D HA 0.498 5.135 4.640 -0.004 0.000 0.223 58 D C -0.600 175.696 176.300 -0.007 0.000 1.240 58 D CA 0.610 54.597 54.000 -0.022 0.000 0.801 58 D CB 2.709 43.516 40.800 0.011 0.000 1.556 58 D HN 0.366 nan 8.370 nan 0.000 0.462 59 G N 1.525 110.326 108.800 0.001 0.000 2.225 59 G HA2 0.163 4.121 3.960 -0.004 0.000 0.203 59 G HA3 0.163 4.121 3.960 -0.004 0.000 0.203 59 G C -1.397 173.507 174.900 0.008 0.000 1.335 59 G CA -0.554 44.555 45.100 0.014 0.000 1.183 59 G HN 0.537 nan 8.290 nan 0.000 0.488 60 K N -0.773 119.629 120.400 0.004 0.000 2.557 60 K HA 0.768 5.086 4.320 -0.004 0.000 0.261 60 K C -1.537 175.062 176.600 -0.002 0.000 0.932 60 K CA -0.512 55.782 56.287 0.012 0.000 0.829 60 K CB 1.739 34.279 32.500 0.067 0.000 1.358 60 K HN 0.648 nan 8.250 nan 0.000 0.430 61 I N 2.231 122.792 120.570 -0.015 0.000 2.647 61 I HA 0.372 4.539 4.170 -0.004 0.000 0.295 61 I C -0.859 175.221 176.117 -0.061 0.000 1.078 61 I CA -0.930 60.327 61.300 -0.070 0.000 1.048 61 I CB 2.193 40.094 38.000 -0.165 0.000 1.239 61 I HN 0.369 nan 8.210 nan 0.000 0.421 62 K N 6.401 126.703 120.400 -0.163 0.000 2.263 62 K HA 0.566 4.884 4.320 -0.004 0.000 0.272 62 K C -1.655 174.669 176.600 -0.460 0.000 1.033 62 K CA -0.624 55.459 56.287 -0.341 0.000 0.884 62 K CB 0.923 33.281 32.500 -0.237 0.000 1.107 62 K HN 0.407 nan 8.250 nan 0.000 0.460 63 L N 4.486 125.381 121.223 -0.546 0.000 2.287 63 L HA 0.343 4.681 4.340 -0.004 0.000 0.287 63 L C -0.490 176.122 176.870 -0.430 0.000 1.022 63 L CA -0.380 54.136 54.840 -0.539 0.000 0.814 63 L CB 1.543 43.156 42.059 -0.743 0.000 1.217 63 L HN 0.513 nan 8.230 nan 0.000 0.420 64 D N 3.416 123.614 120.400 -0.336 0.000 2.350 64 D HA 0.456 5.094 4.640 -0.004 0.000 0.245 64 D C -0.540 175.693 176.300 -0.112 0.000 1.036 64 D CA -0.320 53.578 54.000 -0.170 0.000 0.848 64 D CB 3.155 43.920 40.800 -0.059 0.000 1.307 64 D HN 0.335 nan 8.370 nan 0.000 0.469 65 I N 1.232 121.727 120.570 -0.125 0.000 2.498 65 I HA 0.410 4.578 4.170 -0.004 0.000 0.301 65 I C -0.904 175.072 176.117 -0.235 0.000 0.984 65 I CA -0.667 60.495 61.300 -0.231 0.000 1.204 65 I CB 0.931 38.704 38.000 -0.379 0.000 1.362 65 I HN 0.235 nan 8.210 nan 0.000 0.471 66 I N 7.162 127.573 120.570 -0.266 0.000 2.389 66 I HA 0.311 4.479 4.170 -0.004 0.000 0.288 66 I C -0.642 175.313 176.117 -0.270 0.000 0.999 66 I CA -0.411 60.789 61.300 -0.166 0.000 1.129 66 I CB 1.338 39.298 38.000 -0.066 0.000 1.288 66 I HN 0.450 nan 8.210 nan 0.000 0.444 67 F N 3.189 123.142 119.950 0.005 0.000 2.284 67 F HA 0.179 4.704 4.527 -0.004 0.000 0.297 67 F C 1.649 177.448 175.800 -0.001 0.000 1.215 67 F CA -0.171 57.831 58.000 0.003 0.000 1.120 67 F CB 0.467 39.470 39.000 0.006 0.000 1.426 67 F HN 0.431 nan 8.300 nan 0.000 0.514 68 E N -0.115 120.224 120.200 0.231 0.000 2.333 68 E HA -0.162 4.186 4.350 -0.004 0.000 0.198 68 E C 0.500 177.156 176.600 0.092 0.000 1.007 68 E CA 1.217 57.687 56.400 0.116 0.000 0.845 68 E CB -0.447 29.309 29.700 0.094 0.000 0.766 68 E HN 0.478 nan 8.360 nan 0.000 0.507 69 D N -1.697 118.774 120.400 0.118 0.000 2.463 69 D HA 0.197 4.835 4.640 -0.004 0.000 0.224 69 D C 1.021 177.361 176.300 0.068 0.000 1.174 69 D CA 0.218 54.259 54.000 0.069 0.000 0.829 69 D CB 0.111 40.938 40.800 0.045 0.000 0.993 69 D HN 0.074 nan 8.370 nan 0.000 0.497 70 G N 0.511 109.358 108.800 0.078 0.000 2.168 70 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.263 70 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.263 70 G C 0.385 175.332 174.900 0.079 0.000 0.977 70 G CA 0.543 45.677 45.100 0.056 0.000 0.659 70 G HN 0.888 nan 8.290 nan 0.000 0.533 71 S N -0.446 115.336 115.700 0.135 0.000 2.513 71 S HA 0.641 5.109 4.470 -0.004 0.000 0.276 71 S C 0.009 174.753 174.600 0.240 0.000 1.254 71 S CA 0.137 58.428 58.200 0.151 0.000 1.053 71 S CB 2.356 65.620 63.200 0.107 0.000 0.958 71 S HN 0.605 nan 8.310 nan 0.000 0.491 72 E N 2.051 122.350 120.200 0.165 0.000 2.280 72 E HA 0.553 4.901 4.350 -0.004 0.000 0.264 72 E C -0.706 176.009 176.600 0.191 0.000 1.064 72 E CA -0.717 55.776 56.400 0.155 0.000 0.900 72 E CB 0.674 30.443 29.700 0.116 0.000 1.123 72 E HN 0.649 nan 8.360 nan 0.000 0.418 73 K N 1.571 122.069 120.400 0.164 0.000 2.587 73 K HA 0.224 4.542 4.320 -0.004 0.000 0.276 73 K C -1.369 175.276 176.600 0.076 0.000 0.956 73 K CA -0.729 55.650 56.287 0.154 0.000 0.857 73 K CB 1.343 34.004 32.500 0.269 0.000 1.431 73 K HN 0.626 nan 8.250 nan 0.000 0.420 74 L N 3.015 124.269 121.223 0.052 0.000 2.436 74 L HA 0.253 4.591 4.340 -0.004 0.000 0.265 74 L C 0.264 177.147 176.870 0.022 0.000 1.168 74 L CA 0.005 54.831 54.840 -0.023 0.000 0.815 74 L CB 0.489 42.526 42.059 -0.036 0.000 1.109 74 L HN 0.722 nan 8.230 nan 0.000 0.462 75 L N 2.932 124.129 121.223 -0.044 0.000 2.666 75 L HA 0.318 4.656 4.340 -0.004 0.000 0.184 75 L C -0.999 176.009 176.870 0.231 0.000 1.092 75 L CA -0.289 54.586 54.840 0.058 0.000 0.857 75 L CB 0.764 42.762 42.059 -0.103 0.000 1.281 75 L HN 0.825 nan 8.230 nan 0.000 0.489 76 Y N -3.448 116.804 120.300 -0.080 0.000 2.687 76 Y HA 0.394 4.942 4.550 -0.003 0.000 0.338 76 Y C -1.568 174.203 175.900 -0.215 0.000 1.189 76 Y CA -1.798 56.275 58.100 -0.045 0.000 1.097 76 Y CB -0.018 38.527 38.460 0.142 0.000 1.342 76 Y HN -0.045 nan 8.280 nan 0.000 0.461 77 Y N 1.653 122.117 120.300 0.274 0.000 2.309 77 Y HA 0.718 5.266 4.550 -0.004 0.000 0.327 77 Y C 0.494 176.463 175.900 0.115 0.000 1.172 77 Y CA 0.177 58.373 58.100 0.159 0.000 1.280 77 Y CB 1.512 40.103 38.460 0.220 0.000 1.234 77 Y HN 0.891 nan 8.280 nan 0.000 0.512 78 A N 1.408 124.225 122.820 -0.004 0.000 2.454 78 A HA 0.909 5.227 4.320 -0.004 0.000 0.302 78 A C -0.243 176.975 177.584 -0.610 0.000 1.079 78 A CA 0.039 51.849 52.037 -0.378 0.000 0.731 78 A CB 1.457 20.380 19.000 -0.127 0.000 1.299 78 A HN 0.872 nan 8.150 nan 0.000 0.413 79 G N -0.641 107.522 108.800 -1.062 0.000 2.976 79 G HA2 0.567 4.524 3.960 -0.004 0.000 0.276 79 G HA3 0.567 4.524 3.960 -0.004 0.000 0.276 79 G C -0.127 174.542 174.900 -0.383 0.000 1.207 79 G CA 0.373 45.061 45.100 -0.687 0.000 0.803 79 G HN 1.573 nan 8.290 nan 0.000 0.572 80 S N 0.005 115.659 115.700 -0.077 0.000 2.549 80 S HA 0.216 4.684 4.470 -0.004 0.000 0.283 80 S C 0.961 175.510 174.600 -0.085 0.000 1.320 80 S CA 0.798 58.954 58.200 -0.073 0.000 1.058 80 S CB 0.065 63.281 63.200 0.026 0.000 0.882 80 S HN 0.732 nan 8.310 nan 0.000 0.498 81 N N 1.279 119.835 118.700 -0.241 0.000 2.778 81 N HA -0.153 4.585 4.740 -0.004 0.000 0.249 81 N C -0.505 174.971 175.510 -0.057 0.000 1.069 81 N CA 1.286 54.237 53.050 -0.165 0.000 0.831 81 N CB -1.930 36.673 38.487 0.192 0.000 1.142 81 N HN 0.535 nan 8.380 nan 0.000 0.573 82 S N 0.399 115.977 115.700 -0.203 0.000 2.580 82 S HA 0.469 4.937 4.470 -0.004 0.000 0.274 82 S C 0.289 174.892 174.600 0.007 0.000 1.329 82 S CA -0.466 57.686 58.200 -0.079 0.000 1.036 82 S CB 1.794 64.870 63.200 -0.206 0.000 0.919 82 S HN 0.280 nan 8.310 nan 0.000 0.515 83 L N 3.971 125.263 121.223 0.115 0.000 2.345 83 L HA 0.599 4.937 4.340 -0.004 0.000 0.274 83 L C -1.013 175.938 176.870 0.136 0.000 0.999 83 L CA 0.026 54.982 54.840 0.193 0.000 0.849 83 L CB 0.339 42.556 42.059 0.262 0.000 1.220 83 L HN 0.607 nan 8.230 nan 0.000 0.422 84 I N 3.541 124.165 120.570 0.090 0.000 2.822 84 I HA 0.906 5.074 4.170 -0.004 0.000 0.312 84 I C 0.488 176.618 176.117 0.022 0.000 1.011 84 I CA -0.332 61.006 61.300 0.063 0.000 1.105 84 I CB 1.970 39.924 38.000 -0.077 0.000 1.291 84 I HN 0.732 nan 8.210 nan 0.000 0.474 85 G N 3.013 111.817 108.800 0.007 0.000 2.375 85 G HA2 0.071 4.029 3.960 -0.004 0.000 0.663 85 G HA3 0.071 4.029 3.960 -0.004 0.000 0.663 85 G C -1.494 173.419 174.900 0.021 0.000 1.391 85 G CA -1.104 43.959 45.100 -0.061 0.000 0.949 85 G HN 0.793 nan 8.290 nan 0.000 0.646 86 R N 0.264 120.756 120.500 -0.014 0.000 2.637 86 R HA 0.774 5.111 4.340 -0.004 0.000 0.291 86 R C 0.094 176.381 176.300 -0.022 0.000 0.963 86 R CA -0.991 55.117 56.100 0.013 0.000 0.901 86 R CB 1.752 32.064 30.300 0.019 0.000 1.160 86 R HN 0.471 nan 8.270 nan 0.000 0.457 87 L N 0.973 122.182 121.223 -0.023 0.000 2.529 87 L HA 0.313 4.651 4.340 -0.004 0.000 0.223 87 L C -0.765 175.775 176.870 -0.551 0.000 1.113 87 L CA 0.618 55.315 54.840 -0.239 0.000 0.861 87 L CB 0.014 41.950 42.059 -0.206 0.000 1.012 87 L HN 0.616 nan 8.230 nan 0.000 0.461 88 Y N -1.968 118.319 120.300 -0.023 0.000 2.615 88 Y HA 0.542 5.090 4.550 -0.004 0.000 0.341 88 Y C -2.294 173.593 175.900 -0.023 0.000 1.089 88 Y CA -3.376 54.711 58.100 -0.020 0.000 1.049 88 Y CB -0.070 38.372 38.460 -0.030 0.000 1.296 88 Y HN -0.247 nan 8.280 nan 0.000 0.470 89 P HA 0.111 nan 4.420 nan 0.000 0.268 89 P C 0.407 177.738 177.300 0.052 0.000 1.204 89 P CA 0.110 63.249 63.100 0.065 0.000 0.768 89 P CB 0.725 32.455 31.700 0.050 0.000 0.842 90 T N -1.929 112.637 114.554 0.020 0.000 3.003 90 T HA 0.342 4.690 4.350 -0.004 0.000 0.261 90 T C 1.325 176.017 174.700 -0.013 0.000 1.003 90 T CA 0.407 62.507 62.100 0.001 0.000 0.917 90 T CB -0.248 68.616 68.868 -0.007 0.000 1.084 90 T HN 0.570 nan 8.240 nan 0.000 0.522 91 G N 1.928 110.720 108.800 -0.012 0.000 2.225 91 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.254 91 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.254 91 G C -0.161 174.713 174.900 -0.042 0.000 0.988 91 G CA -0.153 44.935 45.100 -0.020 0.000 0.625 91 G HN 0.584 nan 8.290 nan 0.000 0.527 92 N N 0.934 119.599 118.700 -0.058 0.000 2.419 92 N HA 0.394 5.132 4.740 -0.004 0.000 0.277 92 N C -0.517 174.937 175.510 -0.094 0.000 1.006 92 N CA -0.609 52.380 53.050 -0.102 0.000 0.923 92 N CB 1.157 39.576 38.487 -0.114 0.000 1.140 92 N HN 0.244 nan 8.380 nan 0.000 0.488 93 N N 2.975 121.606 118.700 -0.115 0.000 2.431 93 N HA 0.148 4.886 4.740 -0.004 0.000 0.265 93 N C -0.785 174.664 175.510 -0.101 0.000 1.184 93 N CA 0.180 53.174 53.050 -0.093 0.000 0.943 93 N CB 0.185 38.620 38.487 -0.087 0.000 1.080 93 N HN 0.434 nan 8.380 nan 0.000 0.477 94 I N 3.026 123.558 120.570 -0.063 0.000 2.740 94 I HA 0.327 4.495 4.170 -0.004 0.000 0.303 94 I C -0.824 175.319 176.117 0.044 0.000 1.044 94 I CA -1.029 60.237 61.300 -0.056 0.000 1.064 94 I CB 1.950 39.881 38.000 -0.114 0.000 1.249 94 I HN 0.493 nan 8.210 nan 0.000 0.433 95 Y N 3.574 123.785 120.300 -0.148 0.000 2.307 95 Y HA 0.695 5.243 4.550 -0.004 0.000 0.323 95 Y C -1.319 174.490 175.900 -0.152 0.000 1.100 95 Y CA -0.622 57.406 58.100 -0.120 0.000 1.140 95 Y CB 1.365 39.763 38.460 -0.102 0.000 1.159 95 Y HN 0.683 nan 8.280 nan 0.000 0.436 96 A N 4.024 126.691 122.820 -0.255 0.000 2.374 96 A HA 0.921 5.238 4.320 -0.004 0.000 0.317 96 A C -0.978 176.387 177.584 -0.365 0.000 1.094 96 A CA -0.652 51.154 52.037 -0.385 0.000 0.765 96 A CB 1.696 20.517 19.000 -0.298 0.000 1.268 96 A HN 0.649 nan 8.150 nan 0.000 0.438 97 T N 0.630 114.967 114.554 -0.362 0.000 2.916 97 T HA 0.680 5.028 4.350 -0.004 0.000 0.305 97 T C -0.224 174.380 174.700 -0.160 0.000 1.119 97 T CA -0.041 61.912 62.100 -0.245 0.000 1.008 97 T CB 1.733 70.442 68.868 -0.265 0.000 1.129 97 T HN 1.340 nan 8.240 nan 0.000 0.480 98 A N 2.916 125.684 122.820 -0.086 0.000 2.331 98 A HA 0.601 4.919 4.320 -0.004 0.000 0.283 98 A C 1.192 178.779 177.584 0.004 0.000 1.142 98 A CA -0.637 51.380 52.037 -0.033 0.000 0.812 98 A CB 0.175 19.191 19.000 0.025 0.000 1.074 98 A HN 0.837 nan 8.150 nan 0.000 0.497 99 M N 0.938 120.553 119.600 0.024 0.000 2.216 99 M HA 0.069 4.547 4.480 -0.004 0.000 0.264 99 M C 1.084 177.408 176.300 0.039 0.000 1.080 99 M CA 1.361 56.688 55.300 0.046 0.000 1.153 99 M CB -1.064 31.577 32.600 0.069 0.000 1.356 99 M HN 0.897 nan 8.290 nan 0.000 0.432 100 E N -0.045 120.178 120.200 0.038 0.000 2.449 100 E HA 0.398 4.746 4.350 -0.004 0.000 0.254 100 E C -0.768 175.862 176.600 0.050 0.000 0.907 100 E CA -0.805 55.618 56.400 0.039 0.000 0.840 100 E CB 0.913 30.632 29.700 0.032 0.000 1.459 100 E HN -0.051 nan 8.360 nan 0.000 0.407 101 Q N 0.386 120.216 119.800 0.050 0.000 2.364 101 Q HA 0.261 4.599 4.340 -0.004 0.000 0.267 101 Q C -1.270 174.771 176.000 0.068 0.000 0.999 101 Q CA 0.645 56.486 55.803 0.064 0.000 0.886 101 Q CB 0.903 29.670 28.738 0.048 0.000 1.243 101 Q HN 0.516 nan 8.270 nan 0.000 0.415 102 T N 4.459 119.075 114.554 0.103 0.000 2.956 102 T HA 0.496 4.844 4.350 -0.004 0.000 0.312 102 T C -1.294 173.503 174.700 0.161 0.000 1.151 102 T CA -0.775 61.388 62.100 0.106 0.000 1.024 102 T CB 1.256 70.179 68.868 0.092 0.000 1.140 102 T HN 0.595 nan 8.240 nan 0.000 0.473 103 R N 2.031 122.603 120.500 0.120 0.000 2.451 103 R HA 0.644 4.982 4.340 -0.004 0.000 0.307 103 R C -0.596 175.791 176.300 0.144 0.000 0.965 103 R CA -0.489 55.690 56.100 0.132 0.000 0.865 103 R CB 0.956 31.302 30.300 0.077 0.000 1.174 103 R HN 0.865 nan 8.270 nan 0.000 0.455 104 T N -0.063 114.643 114.554 0.253 0.000 2.912 104 T HA 0.449 4.797 4.350 -0.004 0.000 0.288 104 T C -0.526 174.349 174.700 0.291 0.000 1.030 104 T CA -0.746 61.508 62.100 0.257 0.000 1.020 104 T CB 1.612 70.708 68.868 0.380 0.000 1.056 104 T HN 0.596 nan 8.240 nan 0.000 0.480 105 C N 3.431 122.853 119.300 0.204 0.000 2.379 105 C HA 0.795 5.253 4.460 -0.004 0.000 0.323 105 C C -1.378 173.561 174.990 -0.085 0.000 1.262 105 C CA -0.826 58.224 59.018 0.054 0.000 1.581 105 C CB -0.512 27.180 27.740 -0.080 0.000 2.221 105 C HN 0.889 nan 8.230 nan 0.000 0.497 106 W N 5.215 126.296 121.300 -0.366 0.000 2.376 106 W HA 0.537 5.195 4.660 -0.003 0.000 0.312 106 W C -0.598 175.702 176.519 -0.366 0.000 1.060 106 W CA -0.720 56.474 57.345 -0.253 0.000 1.221 106 W CB 0.549 29.961 29.460 -0.080 0.000 1.281 106 W HN 0.562 nan 8.180 nan 0.000 0.456 107 F N 3.584 123.641 119.950 0.179 0.000 2.332 107 F HA 0.265 4.792 4.527 -0.001 0.000 0.368 107 F C 1.060 176.882 175.800 0.037 0.000 1.110 107 F CA -0.877 57.168 58.000 0.075 0.000 1.087 107 F CB 0.748 39.756 39.000 0.014 0.000 1.235 107 F HN 0.187 nan 8.300 nan 0.000 0.470 108 S N 1.191 117.009 115.700 0.196 0.000 2.598 108 S HA -0.013 4.455 4.470 -0.004 0.000 0.256 108 S C 1.294 175.904 174.600 0.017 0.000 1.350 108 S CA -0.624 57.627 58.200 0.085 0.000 0.984 108 S CB 0.937 64.167 63.200 0.051 0.000 0.930 108 S HN 0.811 nan 8.310 nan 0.000 0.577 109 E N 0.809 120.987 120.200 -0.037 0.000 2.038 109 E HA -0.224 4.124 4.350 -0.004 0.000 0.195 109 E C 1.743 178.303 176.600 -0.067 0.000 1.000 109 E CA 1.598 57.962 56.400 -0.060 0.000 0.803 109 E CB -0.197 29.461 29.700 -0.071 0.000 0.750 109 E HN 0.756 nan 8.360 nan 0.000 0.448 110 E N 0.154 120.330 120.200 -0.040 0.000 2.077 110 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 110 E C 2.136 178.703 176.600 -0.054 0.000 0.989 110 E CA 1.250 57.627 56.400 -0.037 0.000 0.800 110 E CB -0.548 29.142 29.700 -0.017 0.000 0.746 110 E HN 0.310 nan 8.360 nan 0.000 0.452 111 C N 0.365 119.649 119.300 -0.026 0.000 2.413 111 C HA -0.122 4.336 4.460 -0.004 0.000 0.276 111 C C 2.425 177.319 174.990 -0.160 0.000 1.236 111 C CA 0.709 59.718 59.018 -0.015 0.000 1.735 111 C CB -1.056 26.757 27.740 0.122 0.000 2.031 111 C HN 0.405 nan 8.230 nan 0.000 0.474 112 L N 0.417 121.491 121.223 -0.249 0.000 2.012 112 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 112 L C 2.997 179.378 176.870 -0.815 0.000 1.073 112 L CA 1.983 56.445 54.840 -0.630 0.000 0.748 112 L CB -0.690 41.030 42.059 -0.565 0.000 0.891 112 L HN 0.361 nan 8.230 nan 0.000 0.431 113 R N -0.677 119.574 120.500 -0.415 0.000 2.113 113 R HA -0.186 4.152 4.340 -0.004 0.000 0.244 113 R C 2.169 178.343 176.300 -0.210 0.000 1.142 113 R CA 1.606 57.567 56.100 -0.232 0.000 0.953 113 R CB -0.823 29.433 30.300 -0.073 0.000 0.860 113 R HN 0.190 nan 8.270 nan 0.000 0.438 114 V N 1.320 121.115 119.914 -0.199 0.000 2.407 114 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 114 V C 2.186 178.145 176.094 -0.225 0.000 1.055 114 V CA 1.738 63.949 62.300 -0.149 0.000 1.049 114 V CB -0.400 31.366 31.823 -0.095 0.000 0.662 114 V HN 0.282 nan 8.190 nan 0.000 0.455 115 I N -0.854 119.467 120.570 -0.415 0.000 2.361 115 I HA -0.197 3.971 4.170 -0.004 0.000 0.251 115 I C 2.020 177.919 176.117 -0.364 0.000 1.133 115 I CA 1.407 62.366 61.300 -0.569 0.000 1.413 115 I CB -0.384 37.096 38.000 -0.867 0.000 1.073 115 I HN 0.230 nan 8.210 nan 0.000 0.424 116 F N 0.884 120.676 119.950 -0.264 0.000 2.748 116 F HA 0.043 4.570 4.527 0.001 0.000 0.299 116 F C 2.337 178.057 175.800 -0.133 0.000 1.154 116 F CA 0.498 58.374 58.000 -0.207 0.000 1.446 116 F CB -0.809 38.078 39.000 -0.189 0.000 1.112 116 F HN -0.010 nan 8.300 nan 0.000 0.584 117 R N -0.716 119.812 120.500 0.047 0.000 2.087 117 R HA 0.015 4.353 4.340 -0.004 0.000 0.216 117 R C 2.032 178.344 176.300 0.021 0.000 1.114 117 R CA 1.362 57.480 56.100 0.030 0.000 1.002 117 R CB -1.049 29.259 30.300 0.013 0.000 0.903 117 R HN 0.111 nan 8.270 nan 0.000 0.445 118 T N 0.730 115.284 114.554 0.001 0.000 2.685 118 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 118 T C 0.400 175.133 174.700 0.054 0.000 1.034 118 T CA 1.886 64.006 62.100 0.032 0.000 1.149 118 T CB -0.214 68.684 68.868 0.049 0.000 0.860 118 T HN 0.247 nan 8.240 nan 0.000 0.449 119 D N -0.655 119.766 120.400 0.034 0.000 2.591 119 D HA 0.198 4.836 4.640 -0.004 0.000 0.222 119 D C 0.027 176.362 176.300 0.058 0.000 1.360 119 D CA -0.390 53.651 54.000 0.068 0.000 0.967 119 D CB 1.089 41.978 40.800 0.149 0.000 1.456 119 D HN 0.054 nan 8.370 nan 0.000 0.588 120 E N 1.939 122.170 120.200 0.052 0.000 2.340 120 E HA -0.030 4.318 4.350 -0.004 0.000 0.194 120 E C 0.451 177.080 176.600 0.049 0.000 0.996 120 E CA 0.199 56.610 56.400 0.018 0.000 0.869 120 E CB 0.403 30.129 29.700 0.043 0.000 0.835 120 E HN 0.433 nan 8.360 nan 0.000 0.493 121 D N 0.495 120.947 120.400 0.086 0.000 2.264 121 D HA -0.152 4.485 4.640 -0.004 0.000 0.208 121 D C 1.583 177.937 176.300 0.090 0.000 0.966 121 D CA 0.814 54.883 54.000 0.117 0.000 0.864 121 D CB 0.023 40.873 40.800 0.083 0.000 0.933 121 D HN 0.230 nan 8.370 nan 0.000 0.499 122 M N -0.175 119.453 119.600 0.047 0.000 2.492 122 M HA 0.037 4.515 4.480 -0.004 0.000 0.262 122 M C 1.652 177.847 176.300 -0.175 0.000 1.090 122 M CA 0.362 55.681 55.300 0.032 0.000 1.110 122 M CB 0.108 32.758 32.600 0.084 0.000 1.407 122 M HN -0.120 nan 8.290 nan 0.000 0.470 123 I N -0.647 119.589 120.570 -0.556 0.000 2.151 123 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 123 I C 1.485 177.007 176.117 -0.992 0.000 1.080 123 I CA 1.781 62.329 61.300 -1.253 0.000 1.339 123 I CB -0.338 36.626 38.000 -1.727 0.000 1.039 123 I HN 0.207 nan 8.210 nan 0.000 0.409 124 F N -0.168 119.494 119.950 -0.479 0.000 2.512 124 F HA -0.047 4.479 4.527 -0.003 0.000 0.296 124 F C 2.445 178.207 175.800 -0.064 0.000 1.110 124 F CA 0.593 58.384 58.000 -0.348 0.000 1.446 124 F CB -0.350 38.513 39.000 -0.229 0.000 1.092 124 F HN -0.010 nan 8.300 nan 0.000 0.554 125 E N 0.619 120.872 120.200 0.088 0.000 2.051 125 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 125 E C 2.388 179.082 176.600 0.156 0.000 0.991 125 E CA 1.267 57.740 56.400 0.121 0.000 0.799 125 E CB -0.497 29.261 29.700 0.097 0.000 0.748 125 E HN 0.394 nan 8.360 nan 0.000 0.449 126 I N 0.701 121.357 120.570 0.144 0.000 2.208 126 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 126 I C 2.179 178.564 176.117 0.447 0.000 1.097 126 I CA 0.887 62.361 61.300 0.290 0.000 1.363 126 I CB -0.225 37.952 38.000 0.295 0.000 1.051 126 I HN -0.014 nan 8.210 nan 0.000 0.413 127 F N 1.308 121.293 119.950 0.058 0.000 2.046 127 F HA -0.305 4.219 4.527 -0.006 0.000 0.297 127 F C 2.793 178.665 175.800 0.120 0.000 1.123 127 F CA 1.852 59.894 58.000 0.070 0.000 1.199 127 F CB -1.584 37.424 39.000 0.013 0.000 0.972 127 F HN 0.042 nan 8.300 nan 0.000 0.474 128 K N 0.509 121.105 120.400 0.328 0.000 2.089 128 K HA -0.261 4.057 4.320 -0.004 0.000 0.210 128 K C 1.952 178.642 176.600 0.151 0.000 1.048 128 K CA 1.886 58.298 56.287 0.208 0.000 0.926 128 K CB -1.697 30.904 32.500 0.169 0.000 0.714 128 K HN 0.510 nan 8.250 nan 0.000 0.448 129 N N -1.160 117.625 118.700 0.141 0.000 2.058 129 N HA -0.146 4.592 4.740 -0.004 0.000 0.191 129 N C 1.854 177.293 175.510 -0.118 0.000 1.037 129 N CA 1.963 55.018 53.050 0.008 0.000 0.848 129 N CB -0.152 38.300 38.487 -0.058 0.000 1.021 129 N HN 0.612 nan 8.380 nan 0.000 0.422 130 Y N 0.839 121.153 120.300 0.022 0.000 2.263 130 Y HA -0.060 4.487 4.550 -0.005 0.000 0.292 130 Y C 2.336 178.207 175.900 -0.049 0.000 1.130 130 Y CA 0.453 58.528 58.100 -0.041 0.000 1.179 130 Y CB -0.275 38.169 38.460 -0.027 0.000 0.998 130 Y HN 0.072 nan 8.280 nan 0.000 0.532 131 L N -0.553 120.740 121.223 0.116 0.000 2.079 131 L HA -0.246 4.091 4.340 -0.004 0.000 0.210 131 L C 2.217 179.120 176.870 0.055 0.000 1.081 131 L CA 1.888 56.768 54.840 0.066 0.000 0.752 131 L CB -0.637 41.468 42.059 0.077 0.000 0.896 131 L HN 0.173 nan 8.230 nan 0.000 0.433 132 T N -0.917 113.665 114.554 0.046 0.000 2.701 132 T HA -0.185 4.163 4.350 -0.004 0.000 0.263 132 T C 1.846 176.549 174.700 0.006 0.000 1.040 132 T CA 1.499 63.642 62.100 0.072 0.000 1.147 132 T CB -0.107 68.849 68.868 0.147 0.000 0.865 132 T HN 0.274 nan 8.240 nan 0.000 0.426 133 K N 0.579 120.824 120.400 -0.258 0.000 2.052 133 K HA -0.145 4.173 4.320 -0.004 0.000 0.215 133 K C 2.290 178.928 176.600 0.063 0.000 1.053 133 K CA 1.457 57.479 56.287 -0.441 0.000 0.934 133 K CB -0.756 31.380 32.500 -0.606 0.000 0.717 133 K HN 0.120 nan 8.250 nan 0.000 0.450 134 V N 1.263 121.224 119.914 0.078 0.000 2.233 134 V HA -0.324 3.794 4.120 -0.004 0.000 0.247 134 V C 2.385 178.549 176.094 0.117 0.000 1.050 134 V CA 2.090 64.463 62.300 0.121 0.000 1.010 134 V CB -0.964 30.897 31.823 0.064 0.000 0.637 134 V HN 0.463 nan 8.190 nan 0.000 0.444 135 A N -0.644 122.226 122.820 0.085 0.000 1.929 135 A HA -0.376 3.942 4.320 -0.004 0.000 0.221 135 A C 2.177 179.808 177.584 0.078 0.000 1.211 135 A CA 2.809 54.891 52.037 0.076 0.000 0.657 135 A CB -1.027 18.023 19.000 0.082 0.000 0.827 135 A HN 0.740 nan 8.150 nan 0.000 0.462 136 Y N -1.312 118.986 120.300 -0.004 0.000 2.133 136 Y HA -0.235 4.312 4.550 -0.004 0.000 0.287 136 Y C 2.231 178.046 175.900 -0.141 0.000 1.134 136 Y CA 2.077 60.133 58.100 -0.073 0.000 1.133 136 Y CB -0.529 37.892 38.460 -0.065 0.000 0.987 136 Y HN 0.368 nan 8.280 nan 0.000 0.502 137 Y N -0.173 120.125 120.300 -0.005 0.000 2.293 137 Y HA -0.130 4.417 4.550 -0.004 0.000 0.291 137 Y C 2.622 178.445 175.900 -0.128 0.000 1.137 137 Y CA 1.101 59.143 58.100 -0.097 0.000 1.202 137 Y CB -0.733 37.756 38.460 0.048 0.000 0.990 137 Y HN 0.274 nan 8.280 nan 0.000 0.537 138 A N 0.355 123.214 122.820 0.065 0.000 1.873 138 A HA -0.208 4.110 4.320 -0.004 0.000 0.215 138 A C 2.232 179.792 177.584 -0.040 0.000 1.186 138 A CA 1.621 53.672 52.037 0.024 0.000 0.616 138 A CB -0.760 18.259 19.000 0.031 0.000 0.823 138 A HN 0.417 nan 8.150 nan 0.000 0.442 139 R N -1.009 119.438 120.500 -0.088 0.000 2.134 139 R HA -0.279 4.058 4.340 -0.004 0.000 0.248 139 R C 2.257 178.478 176.300 -0.132 0.000 1.143 139 R CA 2.190 58.224 56.100 -0.110 0.000 0.957 139 R CB -0.290 29.928 30.300 -0.136 0.000 0.867 139 R HN 0.436 nan 8.270 nan 0.000 0.441 140 Q N -0.091 119.578 119.800 -0.218 0.000 2.084 140 Q HA -0.092 4.245 4.340 -0.004 0.000 0.202 140 Q C 2.141 178.104 176.000 -0.062 0.000 0.978 140 Q CA 1.557 57.253 55.803 -0.178 0.000 0.844 140 Q CB -0.385 28.200 28.738 -0.254 0.000 0.898 140 Q HN 0.247 nan 8.270 nan 0.000 0.426 141 V N 0.513 120.412 119.914 -0.026 0.000 2.343 141 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 141 V C 2.128 178.218 176.094 -0.007 0.000 1.051 141 V CA 1.732 64.035 62.300 0.004 0.000 1.036 141 V CB -1.040 30.798 31.823 0.024 0.000 0.654 141 V HN 0.379 nan 8.190 nan 0.000 0.451 142 A N -0.845 121.964 122.820 -0.018 0.000 2.070 142 A HA -0.165 4.153 4.320 -0.004 0.000 0.220 142 A C 1.634 179.208 177.584 -0.017 0.000 1.159 142 A CA 0.929 52.956 52.037 -0.016 0.000 0.656 142 A CB -0.371 18.618 19.000 -0.018 0.000 0.800 142 A HN 0.582 nan 8.150 nan 0.000 0.453 143 E N -0.033 120.151 120.200 -0.026 0.000 1.979 143 E HA 0.516 4.863 4.350 -0.004 0.000 0.285 143 E C -0.861 175.731 176.600 -0.013 0.000 1.188 143 E CA -0.094 56.291 56.400 -0.025 0.000 1.214 143 E CB -0.281 29.394 29.700 -0.041 0.000 1.210 143 E HN 0.497 nan 8.360 nan 0.000 0.477 144 I N 0.770 121.336 120.570 -0.007 0.000 2.639 144 I HA 0.146 4.314 4.170 -0.004 0.000 0.293 144 I C -1.831 174.286 176.117 0.001 0.000 1.762 144 I CA 0.004 61.304 61.300 -0.001 0.000 0.993 144 I CB 1.189 39.190 38.000 0.001 0.000 1.518 144 I HN 0.226 nan 8.210 nan 0.000 0.517 145 N N 4.160 122.862 118.700 0.003 0.000 2.765 145 N HA 0.632 5.370 4.740 -0.004 0.000 0.277 145 N C 0.079 175.592 175.510 0.005 0.000 1.750 145 N CA 0.152 53.204 53.050 0.003 0.000 0.827 145 N CB 1.160 39.649 38.487 0.005 0.000 1.200 145 N HN 1.020 nan 8.380 nan 0.000 0.494 146 T N 0.064 114.620 114.554 0.004 0.000 2.777 146 T HA 0.392 4.740 4.350 -0.004 0.000 0.273 146 T C 0.905 175.609 174.700 0.007 0.000 1.016 146 T CA 1.005 63.108 62.100 0.005 0.000 1.156 146 T CB -1.168 67.702 68.868 0.004 0.000 1.019 146 T HN 1.698 nan 8.240 nan 0.000 0.503 147 Y N 2.594 122.898 120.300 0.006 0.000 2.944 147 Y HA 0.088 4.635 4.550 -0.004 0.000 0.340 147 Y C 1.197 177.105 175.900 0.012 0.000 1.275 147 Y CA 0.494 58.599 58.100 0.009 0.000 1.590 147 Y CB -0.589 37.875 38.460 0.006 0.000 1.218 147 Y HN 0.913 nan 8.280 nan 0.000 0.576 148 N N 3.159 121.869 118.700 0.017 0.000 2.672 148 N HA 0.011 4.749 4.740 -0.004 0.000 0.229 148 N C -1.378 174.149 175.510 0.029 0.000 1.043 148 N CA 0.610 53.673 53.050 0.021 0.000 0.932 148 N CB 0.283 38.783 38.487 0.021 0.000 1.500 148 N HN 0.569 nan 8.380 nan 0.000 0.445 149 P HA 0.188 nan 4.420 nan 0.000 0.255 149 P C 0.607 177.937 177.300 0.051 0.000 1.248 149 P CA 0.932 64.055 63.100 0.038 0.000 0.807 149 P CB 0.583 32.308 31.700 0.042 0.000 1.150 150 T N -0.694 113.892 114.554 0.053 0.000 3.056 150 T HA 0.113 4.461 4.350 -0.004 0.000 0.243 150 T C 1.577 176.320 174.700 0.072 0.000 0.995 150 T CA 0.080 62.220 62.100 0.068 0.000 1.091 150 T CB -0.259 68.644 68.868 0.059 0.000 0.990 150 T HN -0.157 nan 8.240 nan 0.000 0.464 151 I N 2.093 122.697 120.570 0.056 0.000 2.399 151 I HA -0.117 4.051 4.170 -0.004 0.000 0.254 151 I C 2.343 178.495 176.117 0.057 0.000 1.146 151 I CA 1.314 62.645 61.300 0.052 0.000 1.412 151 I CB -0.387 37.633 38.000 0.034 0.000 1.076 151 I HN 0.114 nan 8.210 nan 0.000 0.432 152 R N -0.206 120.325 120.500 0.051 0.000 2.066 152 R HA -0.083 4.255 4.340 -0.004 0.000 0.232 152 R C 2.322 178.656 176.300 0.057 0.000 1.131 152 R CA 1.310 57.436 56.100 0.044 0.000 0.955 152 R CB -0.249 30.068 30.300 0.029 0.000 0.851 152 R HN 0.285 nan 8.270 nan 0.000 0.432 153 I N 1.078 121.698 120.570 0.082 0.000 2.208 153 I HA -0.313 3.855 4.170 -0.004 0.000 0.245 153 I C 2.246 178.511 176.117 0.246 0.000 1.097 153 I CA 1.506 62.880 61.300 0.123 0.000 1.363 153 I CB -0.503 37.612 38.000 0.192 0.000 1.051 153 I HN 0.215 nan 8.210 nan 0.000 0.413 154 L N 0.073 121.444 121.223 0.247 0.000 1.988 154 L HA -0.204 4.134 4.340 -0.004 0.000 0.207 154 L C 2.753 179.790 176.870 0.277 0.000 1.071 154 L CA 1.230 56.250 54.840 0.300 0.000 0.744 154 L CB -0.749 41.417 42.059 0.178 0.000 0.893 154 L HN 0.106 nan 8.230 nan 0.000 0.433 155 R N 0.241 120.843 120.500 0.170 0.000 2.159 155 R HA -0.283 4.055 4.340 -0.004 0.000 0.249 155 R C 2.208 178.611 176.300 0.171 0.000 1.136 155 R CA 2.157 58.347 56.100 0.151 0.000 0.951 155 R CB -0.778 29.571 30.300 0.081 0.000 0.876 155 R HN 0.211 nan 8.270 nan 0.000 0.440 156 L N -0.385 120.887 121.223 0.082 0.000 1.971 156 L HA -0.161 4.177 4.340 -0.004 0.000 0.215 156 L C 2.000 178.886 176.870 0.027 0.000 1.072 156 L CA 1.961 56.782 54.840 -0.031 0.000 0.758 156 L CB -0.680 41.248 42.059 -0.218 0.000 0.889 156 L HN 0.261 nan 8.230 nan 0.000 0.433 157 F N -1.978 118.041 119.950 0.114 0.000 2.171 157 F HA -0.235 4.290 4.527 -0.004 0.000 0.300 157 F C 2.367 178.302 175.800 0.226 0.000 1.090 157 F CA 1.757 59.873 58.000 0.194 0.000 1.293 157 F CB -0.612 38.512 39.000 0.205 0.000 1.013 157 F HN 0.241 nan 8.300 nan 0.000 0.486 158 Y N 1.249 121.712 120.300 0.271 0.000 2.089 158 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 158 Y C 2.474 178.433 175.900 0.098 0.000 1.139 158 Y CA 2.053 60.237 58.100 0.140 0.000 1.123 158 Y CB -0.652 37.858 38.460 0.083 0.000 0.980 158 Y HN 0.023 nan 8.280 nan 0.000 0.493 159 E N 0.383 120.658 120.200 0.125 0.000 2.065 159 E HA -0.217 4.131 4.350 -0.004 0.000 0.201 159 E C 2.041 178.609 176.600 -0.054 0.000 1.016 159 E CA 1.817 58.222 56.400 0.008 0.000 0.818 159 E CB -0.663 29.090 29.700 0.088 0.000 0.749 159 E HN 0.440 nan 8.360 nan 0.000 0.453 160 L N 0.456 121.704 121.223 0.043 0.000 1.970 160 L HA -0.208 4.129 4.340 -0.004 0.000 0.212 160 L C 2.796 179.698 176.870 0.055 0.000 1.071 160 L CA 1.925 56.827 54.840 0.104 0.000 0.751 160 L CB -1.664 40.569 42.059 0.289 0.000 0.889 160 L HN 0.493 nan 8.230 nan 0.000 0.432 161 C N 0.123 119.449 119.300 0.045 0.000 2.413 161 C HA -0.093 4.364 4.460 -0.004 0.000 0.276 161 C C 2.043 176.870 174.990 -0.272 0.000 1.236 161 C CA 0.849 59.777 59.018 -0.150 0.000 1.735 161 C CB -0.988 26.650 27.740 -0.169 0.000 2.031 161 C HN 0.650 nan 8.230 nan 0.000 0.474 162 S N -0.034 115.419 115.700 -0.412 0.000 3.363 162 S HA 0.501 4.969 4.470 -0.004 0.000 0.267 162 S C 0.317 174.771 174.600 -0.245 0.000 1.288 162 S CA 0.557 58.505 58.200 -0.421 0.000 0.948 162 S CB 0.350 63.131 63.200 -0.698 0.000 1.397 162 S HN 1.484 nan 8.310 nan 0.000 0.493 163 S N 1.447 117.061 115.700 -0.143 0.000 3.857 163 S HA -0.115 4.352 4.470 -0.004 0.000 0.140 163 S C 0.500 175.075 174.600 -0.042 0.000 0.889 163 S CA 0.178 58.333 58.200 -0.074 0.000 0.957 163 S CB -1.079 62.083 63.200 -0.064 0.000 0.735 163 S HN 0.513 nan 8.310 nan 0.000 0.714 164 Q N 1.399 121.172 119.800 -0.046 0.000 2.157 164 Q HA 0.491 4.829 4.340 -0.004 0.000 0.235 164 Q C 0.606 176.594 176.000 -0.021 0.000 0.803 164 Q CA 0.861 56.656 55.803 -0.013 0.000 0.967 164 Q CB 1.372 30.126 28.738 0.026 0.000 1.150 164 Q HN 0.767 nan 8.270 nan 0.000 0.482 165 G N -0.119 108.658 108.800 -0.037 0.000 2.395 165 G HA2 0.537 4.495 3.960 -0.004 0.000 0.283 165 G HA3 0.537 4.495 3.960 -0.004 0.000 0.283 165 G C -0.971 173.985 174.900 0.094 0.000 1.178 165 G CA -0.035 45.070 45.100 0.008 0.000 0.837 165 G HN 0.152 nan 8.290 nan 0.000 0.518 166 K N 0.524 120.950 120.400 0.045 0.000 2.307 166 K HA 0.812 5.130 4.320 -0.004 0.000 0.263 166 K C 0.322 176.851 176.600 -0.117 0.000 0.973 166 K CA -0.370 55.914 56.287 -0.004 0.000 0.846 166 K CB 0.621 33.103 32.500 -0.029 0.000 1.100 166 K HN 1.287 nan 8.250 nan 0.000 0.438 167 R N 1.524 121.896 120.500 -0.213 0.000 2.435 167 R HA 0.407 4.744 4.340 -0.004 0.000 0.325 167 R C -0.085 176.010 176.300 -0.341 0.000 1.149 167 R CA 0.028 55.788 56.100 -0.566 0.000 0.995 167 R CB -0.654 29.364 30.300 -0.469 0.000 1.008 167 R HN 0.638 nan 8.270 nan 0.000 0.470 168 V N 4.291 124.014 119.914 -0.319 0.000 2.258 168 V HA 0.477 4.595 4.120 -0.004 0.000 0.258 168 V C 1.678 177.673 176.094 -0.165 0.000 1.121 168 V CA 0.794 62.984 62.300 -0.184 0.000 0.942 168 V CB -0.196 31.550 31.823 -0.129 0.000 1.170 168 V HN 1.392 nan 8.190 nan 0.000 0.487 169 G N 4.544 113.257 108.800 -0.146 0.000 2.846 169 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.317 169 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.317 169 G C 0.875 175.701 174.900 -0.122 0.000 1.210 169 G CA 0.700 45.737 45.100 -0.104 0.000 0.972 169 G HN 0.535 nan 8.290 nan 0.000 0.567 170 D N 1.733 122.082 120.400 -0.083 0.000 2.289 170 D HA 0.215 4.853 4.640 -0.004 0.000 0.207 170 D C 1.730 177.985 176.300 -0.075 0.000 0.966 170 D CA 1.842 55.814 54.000 -0.046 0.000 0.868 170 D CB 0.008 40.819 40.800 0.018 0.000 0.943 170 D HN 0.819 nan 8.370 nan 0.000 0.514 171 T N -3.127 111.327 114.554 -0.167 0.000 2.858 171 T HA 0.574 4.922 4.350 -0.004 0.000 0.285 171 T C -0.865 173.606 174.700 -0.382 0.000 1.052 171 T CA -0.824 61.191 62.100 -0.140 0.000 1.009 171 T CB 1.624 70.439 68.868 -0.088 0.000 1.241 171 T HN -0.152 nan 8.240 nan 0.000 0.542 172 Y N -0.285 119.917 120.300 -0.163 0.000 2.373 172 Y HA 0.541 5.089 4.550 -0.003 0.000 0.336 172 Y C 0.238 175.978 175.900 -0.266 0.000 0.979 172 Y CA -0.871 57.117 58.100 -0.186 0.000 1.080 172 Y CB 2.070 40.417 38.460 -0.189 0.000 1.190 172 Y HN 0.688 nan 8.280 nan 0.000 0.446 173 E N 3.210 123.349 120.200 -0.102 0.000 2.212 173 E HA 0.702 5.050 4.350 -0.004 0.000 0.270 173 E C -1.415 175.075 176.600 -0.184 0.000 0.956 173 E CA -0.997 55.305 56.400 -0.163 0.000 0.825 173 E CB 2.212 31.855 29.700 -0.096 0.000 1.167 173 E HN 0.394 nan 8.360 nan 0.000 0.400 174 I N 0.822 121.260 120.570 -0.220 0.000 2.512 174 I HA 0.139 4.307 4.170 -0.004 0.000 0.287 174 I C -0.361 175.827 176.117 0.119 0.000 1.069 174 I CA -0.399 60.864 61.300 -0.061 0.000 1.056 174 I CB 2.099 40.070 38.000 -0.050 0.000 1.229 174 I HN 0.266 nan 8.210 nan 0.000 0.429 175 T N 6.966 121.573 114.554 0.089 0.000 3.364 175 T HA 0.530 4.878 4.350 -0.004 0.000 0.323 175 T C -0.237 174.522 174.700 0.099 0.000 1.323 175 T CA -0.042 62.109 62.100 0.084 0.000 1.073 175 T CB -0.443 68.451 68.868 0.043 0.000 1.150 175 T HN 0.567 nan 8.240 nan 0.000 0.727 176 M N 4.896 124.579 119.600 0.139 0.000 2.210 176 M HA 0.325 4.803 4.480 -0.004 0.000 0.235 176 M C -2.705 173.637 176.300 0.070 0.000 0.974 176 M CA -1.691 53.678 55.300 0.116 0.000 1.043 176 M CB 1.643 34.359 32.600 0.194 0.000 2.331 176 M HN 0.016 nan 8.290 nan 0.000 0.452 177 P HA 0.113 nan 4.420 nan 0.000 0.263 177 P C -1.294 175.988 177.300 -0.030 0.000 1.175 177 P CA -0.056 63.049 63.100 0.009 0.000 0.761 177 P CB 0.678 32.380 31.700 0.004 0.000 0.794 178 L N 2.551 123.745 121.223 -0.048 0.000 2.673 178 L HA 0.143 4.481 4.340 -0.004 0.000 0.255 178 L C 0.023 176.851 176.870 -0.070 0.000 1.015 178 L CA -0.095 54.685 54.840 -0.099 0.000 0.930 178 L CB 0.678 42.614 42.059 -0.206 0.000 1.185 178 L HN 0.404 nan 8.230 nan 0.000 0.457 179 S N 1.504 117.173 115.700 -0.051 0.000 2.576 179 S HA 0.154 4.622 4.470 -0.004 0.000 0.272 179 S C 0.921 175.498 174.600 -0.037 0.000 1.352 179 S CA -0.274 57.907 58.200 -0.032 0.000 1.021 179 S CB 0.703 63.888 63.200 -0.025 0.000 0.887 179 S HN 0.679 nan 8.310 nan 0.000 0.542 180 Q N 0.614 120.404 119.800 -0.016 0.000 2.167 180 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 180 Q C 2.150 178.143 176.000 -0.013 0.000 0.970 180 Q CA 1.109 56.908 55.803 -0.006 0.000 0.855 180 Q CB -0.248 28.494 28.738 0.006 0.000 0.911 180 Q HN 0.799 nan 8.270 nan 0.000 0.438 181 K N 0.827 121.220 120.400 -0.013 0.000 2.001 181 K HA -0.182 4.136 4.320 -0.004 0.000 0.214 181 K C 2.245 178.826 176.600 -0.031 0.000 1.050 181 K CA 1.683 57.960 56.287 -0.015 0.000 0.934 181 K CB -0.067 32.425 32.500 -0.013 0.000 0.718 181 K HN 0.006 nan 8.250 nan 0.000 0.443 182 S N 0.894 116.569 115.700 -0.042 0.000 2.374 182 S HA -0.156 4.311 4.470 -0.004 0.000 0.227 182 S C 1.899 176.453 174.600 -0.077 0.000 1.037 182 S CA 1.589 59.754 58.200 -0.058 0.000 1.024 182 S CB -0.270 62.888 63.200 -0.070 0.000 0.861 182 S HN 0.287 nan 8.310 nan 0.000 0.456 183 I N 0.898 121.416 120.570 -0.088 0.000 2.252 183 I HA -0.117 4.051 4.170 -0.004 0.000 0.245 183 I C 2.626 178.705 176.117 -0.063 0.000 1.102 183 I CA 1.164 62.397 61.300 -0.111 0.000 1.385 183 I CB -0.701 37.224 38.000 -0.126 0.000 1.064 183 I HN 0.358 nan 8.210 nan 0.000 0.414 184 G N 0.088 108.868 108.800 -0.032 0.000 2.394 184 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.215 184 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.215 184 G C 1.497 176.381 174.900 -0.025 0.000 1.165 184 G CA 0.358 45.448 45.100 -0.018 0.000 0.784 184 G HN 0.362 nan 8.290 nan 0.000 0.535 185 E N -0.026 120.155 120.200 -0.033 0.000 2.097 185 E HA -0.147 4.201 4.350 -0.004 0.000 0.196 185 E C 2.434 179.015 176.600 -0.031 0.000 1.000 185 E CA 0.927 57.309 56.400 -0.031 0.000 0.804 185 E CB -0.165 29.516 29.700 -0.032 0.000 0.740 185 E HN 0.495 nan 8.360 nan 0.000 0.454 186 I N 0.452 120.996 120.570 -0.043 0.000 2.286 186 I HA -0.180 3.988 4.170 -0.004 0.000 0.245 186 I C 2.514 178.610 176.117 -0.035 0.000 1.104 186 I CA 1.458 62.730 61.300 -0.046 0.000 1.397 186 I CB -0.114 37.842 38.000 -0.073 0.000 1.072 186 I HN 0.194 nan 8.210 nan 0.000 0.417 187 T N -2.277 112.258 114.554 -0.032 0.000 3.060 187 T HA 0.246 4.594 4.350 -0.004 0.000 0.249 187 T C 1.393 176.092 174.700 -0.001 0.000 1.079 187 T CA 0.314 62.404 62.100 -0.016 0.000 1.013 187 T CB 0.263 69.124 68.868 -0.012 0.000 0.975 187 T HN 0.447 nan 8.240 nan 0.000 0.518 188 G N 1.378 110.176 108.800 -0.003 0.000 2.350 188 G HA2 0.103 4.061 3.960 -0.004 0.000 0.298 188 G HA3 0.103 4.061 3.960 -0.004 0.000 0.298 188 G C 0.087 175.001 174.900 0.024 0.000 1.037 188 G CA -0.033 45.071 45.100 0.006 0.000 1.074 188 G HN 1.201 nan 8.290 nan 0.000 0.511 189 A N 0.370 123.208 122.820 0.031 0.000 2.380 189 A HA 0.777 5.094 4.320 -0.004 0.000 0.315 189 A C 0.063 177.695 177.584 0.080 0.000 1.101 189 A CA -0.631 51.445 52.037 0.065 0.000 0.771 189 A CB 1.078 20.117 19.000 0.064 0.000 1.287 189 A HN 0.716 nan 8.150 nan 0.000 0.436 190 H N 1.198 120.281 119.070 0.023 0.000 2.610 190 H HA 0.099 4.652 4.556 -0.004 0.000 0.336 190 H C 1.370 176.765 175.328 0.112 0.000 1.087 190 H CA 0.330 56.388 56.048 0.017 0.000 1.405 190 H CB 0.857 30.621 29.762 0.003 0.000 1.460 190 H HN 1.004 nan 8.280 nan 0.000 0.538 191 H N 3.537 122.317 119.070 -0.485 0.000 2.466 191 H HA -0.141 4.412 4.556 -0.004 0.000 0.297 191 H C 1.450 176.745 175.328 -0.056 0.000 1.113 191 H CA 1.676 57.580 56.048 -0.240 0.000 1.273 191 H CB -0.961 28.645 29.762 -0.260 0.000 1.371 191 H HN 0.284 nan 8.280 nan 0.000 0.528 192 V N 1.108 121.396 119.914 0.624 0.000 2.270 192 V HA -0.243 3.875 4.120 -0.004 0.000 0.245 192 V C 2.536 178.771 176.094 0.235 0.000 1.043 192 V CA 2.313 64.863 62.300 0.417 0.000 1.014 192 V CB -0.840 31.295 31.823 0.520 0.000 0.645 192 V HN 0.594 nan 8.190 nan 0.000 0.447 193 T N 0.067 114.779 114.554 0.263 0.000 2.622 193 T HA -0.208 4.140 4.350 -0.004 0.000 0.266 193 T C 1.919 176.694 174.700 0.124 0.000 1.047 193 T CA 1.776 63.971 62.100 0.158 0.000 1.159 193 T CB -0.512 68.444 68.868 0.148 0.000 0.863 193 T HN 0.222 nan 8.240 nan 0.000 0.422 194 V N 1.931 121.920 119.914 0.125 0.000 2.218 194 V HA -0.280 3.838 4.120 -0.004 0.000 0.251 194 V C 2.779 178.924 176.094 0.085 0.000 1.057 194 V CA 2.440 64.803 62.300 0.105 0.000 1.022 194 V CB -1.200 30.674 31.823 0.085 0.000 0.645 194 V HN 0.504 nan 8.190 nan 0.000 0.451 195 S N -0.142 115.593 115.700 0.059 0.000 2.372 195 S HA -0.328 4.140 4.470 -0.004 0.000 0.227 195 S C 2.279 176.898 174.600 0.032 0.000 1.044 195 S CA 2.541 60.754 58.200 0.022 0.000 1.050 195 S CB -0.716 62.468 63.200 -0.027 0.000 0.901 195 S HN 0.776 nan 8.310 nan 0.000 0.447 196 K N 1.030 121.459 120.400 0.048 0.000 2.057 196 K HA 0.109 4.427 4.320 -0.004 0.000 0.206 196 K C 2.246 178.871 176.600 0.041 0.000 1.050 196 K CA 1.441 57.753 56.287 0.042 0.000 0.935 196 K CB -1.396 31.134 32.500 0.050 0.000 0.715 196 K HN 0.293 nan 8.250 nan 0.000 0.439 197 V N 1.318 121.265 119.914 0.056 0.000 2.407 197 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 197 V C 2.513 178.626 176.094 0.032 0.000 1.055 197 V CA 1.679 64.012 62.300 0.054 0.000 1.049 197 V CB -0.412 31.463 31.823 0.086 0.000 0.662 197 V HN 0.502 nan 8.190 nan 0.000 0.455 198 L N -0.139 121.105 121.223 0.035 0.000 1.976 198 L HA -0.155 4.183 4.340 -0.004 0.000 0.209 198 L C 2.788 179.656 176.870 -0.004 0.000 1.071 198 L CA 1.695 56.535 54.840 0.000 0.000 0.746 198 L CB -0.839 41.235 42.059 0.026 0.000 0.890 198 L HN 0.352 nan 8.230 nan 0.000 0.432 199 A N -0.147 122.679 122.820 0.011 0.000 1.892 199 A HA -0.322 3.996 4.320 -0.004 0.000 0.218 199 A C 2.490 180.078 177.584 0.007 0.000 1.188 199 A CA 2.175 54.218 52.037 0.010 0.000 0.631 199 A CB -1.288 17.718 19.000 0.010 0.000 0.822 199 A HN 0.743 nan 8.150 nan 0.000 0.447 200 C N -1.412 117.892 119.300 0.007 0.000 2.475 200 C HA 0.227 4.685 4.460 -0.004 0.000 0.279 200 C C 2.396 177.388 174.990 0.004 0.000 1.322 200 C CA 0.607 59.628 59.018 0.006 0.000 1.734 200 C CB -1.657 26.088 27.740 0.009 0.000 2.005 200 C HN 0.485 nan 8.230 nan 0.000 0.495 201 L N 1.294 122.517 121.223 -0.001 0.000 2.137 201 L HA -0.233 4.105 4.340 -0.004 0.000 0.213 201 L C 3.049 179.932 176.870 0.022 0.000 1.085 201 L CA 2.204 57.041 54.840 -0.005 0.000 0.760 201 L CB -0.604 41.421 42.059 -0.057 0.000 0.893 201 L HN 0.518 nan 8.230 nan 0.000 0.434 202 K N 0.067 120.480 120.400 0.022 0.000 2.007 202 K HA -0.172 4.145 4.320 -0.004 0.000 0.206 202 K C 2.147 178.751 176.600 0.007 0.000 1.047 202 K CA 1.142 57.455 56.287 0.044 0.000 0.937 202 K CB 0.057 32.580 32.500 0.038 0.000 0.718 202 K HN 0.079 nan 8.250 nan 0.000 0.438 203 K N 0.650 121.047 120.400 -0.004 0.000 2.418 203 K HA -0.025 4.293 4.320 -0.004 0.000 0.195 203 K C 0.709 177.294 176.600 -0.025 0.000 1.035 203 K CA 0.596 56.870 56.287 -0.021 0.000 1.003 203 K CB 0.365 32.856 32.500 -0.016 0.000 0.793 203 K HN 0.224 nan 8.250 nan 0.000 0.494 204 E N 0.764 120.956 120.200 -0.012 0.000 2.437 204 E HA 0.024 4.371 4.350 -0.004 0.000 0.189 204 E C -0.467 176.128 176.600 -0.007 0.000 1.054 204 E CA -0.156 56.238 56.400 -0.011 0.000 0.874 204 E CB 0.154 29.852 29.700 -0.002 0.000 1.011 204 E HN 0.211 nan 8.360 nan 0.000 0.474 205 N N 0.502 119.190 118.700 -0.021 0.000 2.735 205 N HA -0.209 4.529 4.740 -0.004 0.000 0.248 205 N C 0.495 176.069 175.510 0.107 0.000 1.083 205 N CA 0.613 53.641 53.050 -0.036 0.000 0.703 205 N CB -1.213 37.221 38.487 -0.088 0.000 1.005 205 N HN 0.354 nan 8.380 nan 0.000 0.550 206 I N -0.622 120.034 120.570 0.142 0.000 3.339 206 I HA 0.195 4.363 4.170 -0.004 0.000 0.285 206 I C 0.947 177.176 176.117 0.187 0.000 1.201 206 I CA 0.496 61.885 61.300 0.148 0.000 1.434 206 I CB 0.395 38.437 38.000 0.071 0.000 1.152 206 I HN 0.218 nan 8.210 nan 0.000 0.443 207 L N -0.399 120.953 121.223 0.215 0.000 2.789 207 L HA 0.430 4.768 4.340 -0.004 0.000 0.254 207 L C -2.537 174.411 176.870 0.129 0.000 0.952 207 L CA -0.756 54.135 54.840 0.084 0.000 0.942 207 L CB 2.324 44.343 42.059 -0.068 0.000 1.502 207 L HN -0.130 nan 8.230 nan 0.000 0.425 208 D N 3.124 123.596 120.400 0.119 0.000 2.433 208 D HA 0.372 5.010 4.640 -0.004 0.000 0.236 208 D C -1.733 174.627 176.300 0.100 0.000 1.026 208 D CA -0.420 53.654 54.000 0.123 0.000 0.884 208 D CB 2.957 43.887 40.800 0.217 0.000 1.384 208 D HN 0.648 nan 8.370 nan 0.000 0.477 209 K N 3.251 123.717 120.400 0.109 0.000 2.425 209 K HA 0.282 4.599 4.320 -0.004 0.000 0.259 209 K C -0.297 176.374 176.600 0.118 0.000 0.978 209 K CA -0.521 55.866 56.287 0.168 0.000 0.883 209 K CB 1.400 33.980 32.500 0.134 0.000 1.110 209 K HN 0.335 nan 8.250 nan 0.000 0.436 210 K N 1.647 122.122 120.400 0.125 0.000 2.627 210 K HA 0.208 4.526 4.320 -0.004 0.000 0.269 210 K C 1.532 178.179 176.600 0.077 0.000 1.029 210 K CA 0.210 56.549 56.287 0.087 0.000 1.026 210 K CB 0.409 32.954 32.500 0.076 0.000 1.350 210 K HN 0.490 nan 8.250 nan 0.000 0.506 211 K N 0.118 120.552 120.400 0.057 0.000 2.005 211 K HA -0.100 4.217 4.320 -0.004 0.000 0.206 211 K C 2.033 178.662 176.600 0.048 0.000 1.044 211 K CA 1.915 58.228 56.287 0.043 0.000 0.942 211 K CB -2.042 30.477 32.500 0.030 0.000 0.727 211 K HN 0.664 nan 8.250 nan 0.000 0.439 212 N N 0.484 119.215 118.700 0.052 0.000 2.494 212 N HA 0.085 4.823 4.740 -0.004 0.000 0.182 212 N C 0.845 176.409 175.510 0.090 0.000 1.076 212 N CA 1.263 54.347 53.050 0.056 0.000 0.908 212 N CB 0.073 38.586 38.487 0.042 0.000 0.967 212 N HN 0.507 nan 8.380 nan 0.000 0.449 213 K N -0.110 120.362 120.400 0.120 0.000 2.565 213 K HA 0.497 4.815 4.320 -0.004 0.000 0.251 213 K C -1.880 174.880 176.600 0.266 0.000 0.956 213 K CA -0.733 55.652 56.287 0.163 0.000 0.809 213 K CB 1.208 33.760 32.500 0.087 0.000 1.267 213 K HN 0.260 nan 8.250 nan 0.000 0.438 214 F N 3.012 122.981 119.950 0.032 0.000 2.469 214 F HA 0.729 5.254 4.527 -0.004 0.000 0.332 214 F C -1.020 174.755 175.800 -0.040 0.000 1.103 214 F CA -1.621 56.388 58.000 0.015 0.000 0.979 214 F CB 0.542 39.588 39.000 0.078 0.000 1.137 214 F HN 0.154 nan 8.300 nan 0.000 0.463 215 I N 4.047 124.535 120.570 -0.137 0.000 2.362 215 I HA 0.408 4.576 4.170 -0.004 0.000 0.289 215 I C -0.624 175.170 176.117 -0.538 0.000 0.994 215 I CA -0.793 60.294 61.300 -0.355 0.000 1.158 215 I CB 1.791 39.574 38.000 -0.361 0.000 1.315 215 I HN 0.512 nan 8.210 nan 0.000 0.451 216 V N 7.538 127.183 119.914 -0.449 0.000 2.364 216 V HA 0.156 4.274 4.120 -0.004 0.000 0.272 216 V C 0.251 176.176 176.094 -0.281 0.000 1.036 216 V CA -0.134 61.976 62.300 -0.317 0.000 0.880 216 V CB 0.666 32.381 31.823 -0.181 0.000 0.991 216 V HN 0.646 nan 8.190 nan 0.000 0.460 217 Y N 2.817 123.138 120.300 0.035 0.000 2.519 217 Y HA 0.196 4.744 4.550 -0.004 0.000 0.287 217 Y C 1.421 177.357 175.900 0.061 0.000 1.128 217 Y CA 0.185 58.310 58.100 0.042 0.000 1.282 217 Y CB 0.491 38.962 38.460 0.019 0.000 1.027 217 Y HN 0.620 nan 8.280 nan 0.000 0.551 218 N N 0.078 118.880 118.700 0.171 0.000 2.805 218 N HA 0.006 4.744 4.740 -0.004 0.000 0.216 218 N C 0.191 175.758 175.510 0.096 0.000 1.447 218 N CA -0.020 53.111 53.050 0.135 0.000 0.785 218 N CB -0.091 38.472 38.487 0.127 0.000 1.458 218 N HN 0.152 nan 8.380 nan 0.000 0.547 219 L N 1.843 123.105 121.223 0.065 0.000 2.127 219 L HA -0.039 4.299 4.340 -0.004 0.000 0.211 219 L C 2.205 179.126 176.870 0.086 0.000 1.089 219 L CA 2.937 57.789 54.840 0.021 0.000 0.757 219 L CB -0.583 41.375 42.059 -0.170 0.000 0.899 219 L HN 0.504 nan 8.230 nan 0.000 0.434 220 E N -0.370 119.880 120.200 0.084 0.000 2.097 220 E HA -0.332 4.016 4.350 -0.004 0.000 0.196 220 E C 2.062 178.734 176.600 0.119 0.000 1.000 220 E CA 1.646 58.103 56.400 0.095 0.000 0.804 220 E CB -0.828 nan 29.700 nan 0.000 0.740 220 E HN 0.719 nan 8.360 nan 0.000 0.454 221 E N -0.584 119.682 120.200 0.110 0.000 2.033 221 E HA -0.014 4.334 4.350 -0.004 0.000 0.189 221 E C 1.994 178.667 176.600 0.121 0.000 0.979 221 E CA 0.732 57.198 56.400 0.110 0.000 0.802 221 E CB -0.340 29.399 29.700 0.066 0.000 0.763 221 E HN 0.328 nan 8.360 nan 0.000 0.449 222 L N 2.008 123.298 121.223 0.112 0.000 1.987 222 L HA -0.323 4.015 4.340 -0.004 0.000 0.230 222 L C 2.261 179.196 176.870 0.108 0.000 1.089 222 L CA 2.744 57.662 54.840 0.130 0.000 0.802 222 L CB -1.214 40.946 42.059 0.169 0.000 0.905 222 L HN 0.278 nan 8.230 nan 0.000 0.441 223 K N -2.046 118.403 120.400 0.082 0.000 2.127 223 K HA -0.288 4.030 4.320 -0.004 0.000 0.208 223 K C 2.313 178.828 176.600 -0.141 0.000 1.047 223 K CA 1.772 57.932 56.287 -0.211 0.000 0.927 223 K CB -0.338 32.018 32.500 -0.239 0.000 0.716 223 K HN 0.562 nan 8.250 nan 0.000 0.450 224 H N 0.873 119.902 119.070 -0.069 0.000 2.270 224 H HA -0.062 4.492 4.556 -0.004 0.000 0.299 224 H C 0.753 176.058 175.328 -0.037 0.000 1.077 224 H CA 1.381 57.400 56.048 -0.047 0.000 1.294 224 H CB -0.211 29.540 29.762 -0.018 0.000 1.371 224 H HN 0.145 nan 8.280 nan 0.000 0.491 225 L N 2.794 124.112 121.223 0.157 0.000 3.240 225 L HA -0.013 4.325 4.340 -0.004 0.000 0.241 225 L C 0.161 177.062 176.870 0.052 0.000 1.473 225 L CA 0.411 55.307 54.840 0.094 0.000 1.114 225 L CB -1.491 40.612 42.059 0.073 0.000 1.479 225 L HN 0.314 nan 8.230 nan 0.000 0.451 226 S N 0.000 115.711 115.700 0.018 0.000 2.498 226 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 226 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 226 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517