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 3huf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWIIEAEGDI LKGKSRILFP GTYIVGRNVS DDSSHIQVIS KSISKRHARF DATA SEQUENCE TILTPSEKDY FTGGPCEFEV KDLDTKFGTK VNEKVVGQNG DSYKEKDLKI DATA SEQUENCE QLGKCPFTIN AYWRSMCIQF DNPEMLSQWA SNLNLLGIPT GLRDSDATTH DATA SEQUENCE FVMNRQXXSS ITVGTMYAFL KKTVIIDDSY LQYLSTVKES VIEDASLMPD DATA SEQUENCE ALECFKNIIK NNDQFPSSPE DCINSLEGFS CAMLNTSSES HHLLELLGLR DATA SEQUENCE ISTFMSXXDI DKELISKTDF VVLNNAVXXX XXXSFPEGIF CLTIEQLWKI DATA SEQUENCE IIERNSRELI SKEIERLKYA TLVPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.869 176.300 -0.718 0.000 1.140 1 M CA 0.000 54.795 55.300 -0.841 0.000 0.988 1 M CB 0.000 32.435 32.600 -0.274 0.000 1.302 2 W N 2.509 123.759 121.300 -0.084 0.000 2.238 2 W HA 0.587 5.247 4.660 -0.000 0.000 0.321 2 W C -0.645 175.754 176.519 -0.199 0.000 1.293 2 W CA -0.099 57.267 57.345 0.035 0.000 1.204 2 W CB 0.539 30.172 29.460 0.288 0.000 1.167 2 W HN 0.324 nan 8.180 nan 0.000 0.553 3 I N 5.179 125.713 120.570 -0.060 0.000 2.545 3 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 3 I C -0.127 175.833 176.117 -0.263 0.000 1.040 3 I CA -1.016 60.086 61.300 -0.331 0.000 1.068 3 I CB 1.399 38.929 38.000 -0.783 0.000 1.251 3 I HN 0.209 nan 8.210 nan 0.000 0.424 4 I N 2.546 123.045 120.570 -0.119 0.000 2.530 4 I HA 0.884 5.054 4.170 -0.000 0.000 0.297 4 I C -0.882 175.255 176.117 0.033 0.000 1.011 4 I CA -0.366 60.928 61.300 -0.010 0.000 1.107 4 I CB 2.048 40.080 38.000 0.052 0.000 1.285 4 I HN 0.777 nan 8.210 nan 0.000 0.436 5 E N 4.343 124.607 120.200 0.107 0.000 2.430 5 E HA 0.862 5.212 4.350 -0.000 0.000 0.279 5 E C -1.798 174.853 176.600 0.084 0.000 1.003 5 E CA -1.337 55.123 56.400 0.101 0.000 0.801 5 E CB 2.149 31.941 29.700 0.153 0.000 1.313 5 E HN 0.926 nan 8.360 nan 0.000 0.459 6 A N 1.037 123.882 122.820 0.041 0.000 2.556 6 A HA 0.544 4.863 4.320 -0.000 0.000 0.294 6 A C -0.985 176.576 177.584 -0.039 0.000 1.091 6 A CA -0.784 51.266 52.037 0.022 0.000 0.704 6 A CB 1.553 20.565 19.000 0.020 0.000 1.300 6 A HN 0.627 nan 8.150 nan 0.000 0.406 7 E N 0.076 120.245 120.200 -0.053 0.000 2.322 7 E HA 0.529 4.878 4.350 -0.000 0.000 0.257 7 E C 0.854 177.120 176.600 -0.556 0.000 1.155 7 E CA 0.310 56.606 56.400 -0.172 0.000 0.936 7 E CB 0.813 30.490 29.700 -0.039 0.000 1.130 7 E HN 1.604 nan 8.360 nan 0.000 0.465 8 G N 1.121 109.435 108.800 -0.811 0.000 2.641 8 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 8 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 8 G C -0.074 174.535 174.900 -0.485 0.000 1.315 8 G CA 0.401 44.865 45.100 -1.060 0.000 0.907 8 G HN 0.691 nan 8.290 nan 0.000 0.572 9 D N -0.301 119.884 120.400 -0.358 0.000 2.538 9 D HA 0.296 4.936 4.640 -0.000 0.000 0.231 9 D C 2.209 178.445 176.300 -0.107 0.000 1.229 9 D CA 0.420 54.317 54.000 -0.172 0.000 0.828 9 D CB -0.318 40.414 40.800 -0.114 0.000 1.035 9 D HN 0.689 nan 8.370 nan 0.000 0.495 10 I N -2.525 117.977 120.570 -0.112 0.000 2.614 10 I HA 0.011 4.181 4.170 -0.000 0.000 0.258 10 I C 0.809 176.917 176.117 -0.015 0.000 1.189 10 I CA 0.971 62.255 61.300 -0.026 0.000 1.462 10 I CB 0.045 38.066 38.000 0.036 0.000 1.092 10 I HN -0.040 nan 8.210 nan 0.000 0.442 11 L N 1.719 122.926 121.223 -0.027 0.000 3.017 11 L HA 0.309 4.648 4.340 -0.000 0.000 0.255 11 L C 0.327 177.187 176.870 -0.017 0.000 1.247 11 L CA -0.185 54.648 54.840 -0.012 0.000 1.038 11 L CB -0.178 41.881 42.059 -0.000 0.000 1.380 11 L HN 0.249 nan 8.230 nan 0.000 0.548 12 K N -0.511 119.873 120.400 -0.026 0.000 3.193 12 K HA -0.252 4.068 4.320 -0.000 0.000 0.294 12 K C 1.005 177.589 176.600 -0.027 0.000 1.185 12 K CA 0.511 56.783 56.287 -0.024 0.000 0.866 12 K CB -2.074 30.419 32.500 -0.011 0.000 1.227 12 K HN 0.639 nan 8.250 nan 0.000 0.467 13 G N 0.450 109.227 108.800 -0.038 0.000 2.147 13 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 13 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 13 G C -0.165 174.726 174.900 -0.014 0.000 1.005 13 G CA 0.821 45.900 45.100 -0.035 0.000 0.713 13 G HN 0.320 nan 8.290 nan 0.000 0.515 14 K N 0.399 120.795 120.400 -0.007 0.000 2.208 14 K HA 0.646 4.965 4.320 -0.000 0.000 0.247 14 K C 0.546 177.153 176.600 0.012 0.000 0.953 14 K CA -0.066 56.224 56.287 0.005 0.000 0.837 14 K CB 1.930 34.433 32.500 0.005 0.000 1.131 14 K HN 0.408 nan 8.250 nan 0.000 0.431 15 S N 1.439 117.152 115.700 0.020 0.000 2.693 15 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 15 S C -0.193 174.401 174.600 -0.010 0.000 1.192 15 S CA -0.802 57.411 58.200 0.022 0.000 0.994 15 S CB 1.746 64.977 63.200 0.050 0.000 1.012 15 S HN 0.709 nan 8.310 nan 0.000 0.550 16 R N 0.283 120.756 120.500 -0.044 0.000 2.566 16 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 16 R C -1.668 174.542 176.300 -0.149 0.000 1.071 16 R CA -0.668 55.383 56.100 -0.081 0.000 0.915 16 R CB 1.093 31.351 30.300 -0.070 0.000 1.228 16 R HN 0.805 nan 8.270 nan 0.000 0.449 17 I N 5.405 125.851 120.570 -0.208 0.000 2.416 17 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 17 I C -0.162 175.639 176.117 -0.527 0.000 1.051 17 I CA -0.318 60.779 61.300 -0.339 0.000 1.375 17 I CB 0.893 38.660 38.000 -0.388 0.000 1.407 17 I HN 0.349 nan 8.210 nan 0.000 0.516 18 L N 7.183 128.182 121.223 -0.374 0.000 2.287 18 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 18 L C -0.408 176.377 176.870 -0.142 0.000 1.022 18 L CA -0.424 54.215 54.840 -0.336 0.000 0.814 18 L CB 0.580 42.448 42.059 -0.319 0.000 1.217 18 L HN 0.427 nan 8.230 nan 0.000 0.420 19 F N 2.660 122.773 119.950 0.272 0.000 2.370 19 F HA 0.409 4.936 4.527 -0.000 0.000 0.319 19 F C -1.680 174.285 175.800 0.275 0.000 1.129 19 F CA -2.284 55.858 58.000 0.236 0.000 1.109 19 F CB 0.176 39.272 39.000 0.160 0.000 1.262 19 F HN 0.266 nan 8.300 nan 0.000 0.534 20 P HA 0.238 nan 4.420 nan 0.000 0.267 20 P C 0.070 177.480 177.300 0.183 0.000 1.201 20 P CA 0.559 63.818 63.100 0.266 0.000 0.775 20 P CB 0.416 32.243 31.700 0.211 0.000 0.854 21 G N 0.208 109.061 108.800 0.089 0.000 2.316 21 G HA2 0.089 4.049 3.960 -0.000 0.000 0.349 21 G HA3 0.089 4.049 3.960 -0.000 0.000 0.349 21 G C -1.342 173.491 174.900 -0.112 0.000 1.274 21 G CA -0.708 44.363 45.100 -0.049 0.000 1.018 21 G HN 0.523 nan 8.290 nan 0.000 0.486 22 T N 0.458 114.837 114.554 -0.292 0.000 2.829 22 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 22 T C -1.418 172.978 174.700 -0.507 0.000 0.999 22 T CA -0.063 61.895 62.100 -0.236 0.000 0.983 22 T CB 1.317 70.089 68.868 -0.159 0.000 0.968 22 T HN 0.521 nan 8.240 nan 0.000 0.446 23 Y N 1.343 121.578 120.300 -0.109 0.000 2.406 23 Y HA 0.584 5.134 4.550 -0.000 0.000 0.340 23 Y C -0.282 175.495 175.900 -0.205 0.000 0.975 23 Y CA -1.111 56.885 58.100 -0.174 0.000 1.056 23 Y CB 1.081 39.464 38.460 -0.128 0.000 1.210 23 Y HN 0.478 nan 8.280 nan 0.000 0.448 24 I N 3.655 124.148 120.570 -0.129 0.000 2.365 24 I HA 0.424 4.593 4.170 -0.000 0.000 0.291 24 I C -0.720 175.365 176.117 -0.054 0.000 1.004 24 I CA -0.400 60.857 61.300 -0.071 0.000 1.311 24 I CB 1.055 39.048 38.000 -0.012 0.000 1.401 24 I HN 0.303 nan 8.210 nan 0.000 0.491 25 V N 5.728 125.561 119.914 -0.135 0.000 2.444 25 V HA 0.964 5.083 4.120 -0.000 0.000 0.294 25 V C 0.274 176.342 176.094 -0.044 0.000 1.022 25 V CA -0.366 61.815 62.300 -0.199 0.000 0.850 25 V CB 0.939 32.420 31.823 -0.570 0.000 0.992 25 V HN 0.958 nan 8.190 nan 0.000 0.426 26 G N 4.236 113.034 108.800 -0.004 0.000 2.430 26 G HA2 0.375 4.334 3.960 -0.000 0.000 0.300 26 G HA3 0.375 4.334 3.960 -0.000 0.000 0.300 26 G C -0.043 174.877 174.900 0.034 0.000 1.330 26 G CA -0.197 44.932 45.100 0.050 0.000 0.813 26 G HN 0.701 nan 8.290 nan 0.000 0.487 27 R N -1.025 119.503 120.500 0.048 0.000 2.246 27 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 27 R C 0.575 176.891 176.300 0.027 0.000 0.984 27 R CA 0.984 57.105 56.100 0.034 0.000 1.015 27 R CB 0.136 30.462 30.300 0.043 0.000 0.930 27 R HN 0.234 nan 8.270 nan 0.000 0.475 28 N N 0.996 119.713 118.700 0.029 0.000 2.541 28 N HA 0.117 4.857 4.740 -0.000 0.000 0.297 28 N C -1.186 174.323 175.510 -0.003 0.000 1.503 28 N CA -0.513 52.544 53.050 0.013 0.000 0.919 28 N CB 1.317 39.813 38.487 0.015 0.000 1.305 28 N HN 0.250 nan 8.380 nan 0.000 0.501 29 V N -2.221 117.692 119.914 -0.001 0.000 3.074 29 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 29 V C 0.549 176.618 176.094 -0.041 0.000 1.117 29 V CA -0.866 61.410 62.300 -0.039 0.000 1.014 29 V CB 1.214 33.069 31.823 0.054 0.000 1.057 29 V HN 0.213 nan 8.190 nan 0.000 0.438 30 S N 0.561 116.202 115.700 -0.098 0.000 2.671 30 S HA 0.436 4.905 4.470 -0.000 0.000 0.272 30 S C -0.400 174.218 174.600 0.031 0.000 1.174 30 S CA -0.575 57.601 58.200 -0.041 0.000 1.004 30 S CB 0.789 63.948 63.200 -0.068 0.000 1.077 30 S HN 0.843 nan 8.310 nan 0.000 0.553 31 D N 1.769 122.193 120.400 0.041 0.000 2.373 31 D HA 0.529 5.169 4.640 -0.000 0.000 0.227 31 D C -0.620 175.736 176.300 0.094 0.000 1.091 31 D CA -0.015 54.029 54.000 0.075 0.000 0.840 31 D CB 1.126 41.956 40.800 0.049 0.000 1.060 31 D HN 0.704 nan 8.370 nan 0.000 0.502 32 D N -1.951 118.540 120.400 0.152 0.000 2.946 32 D HA 0.036 4.676 4.640 -0.000 0.000 0.337 32 D C 0.790 177.203 176.300 0.189 0.000 1.332 32 D CA -0.581 53.511 54.000 0.153 0.000 0.935 32 D CB 0.045 40.927 40.800 0.138 0.000 1.440 32 D HN 0.022 nan 8.370 nan 0.000 0.540 33 S N -1.170 114.619 115.700 0.149 0.000 2.507 33 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 33 S C 1.070 175.641 174.600 -0.049 0.000 0.988 33 S CA 1.166 59.441 58.200 0.126 0.000 0.944 33 S CB -0.764 62.490 63.200 0.091 0.000 0.762 33 S HN 0.766 nan 8.310 nan 0.000 0.526 34 S N -0.924 114.727 115.700 -0.083 0.000 2.900 34 S HA 0.413 4.883 4.470 -0.000 0.000 0.253 34 S C -0.426 173.899 174.600 -0.458 0.000 1.029 34 S CA -0.783 57.166 58.200 -0.419 0.000 1.096 34 S CB -0.173 62.757 63.200 -0.451 0.000 1.067 34 S HN 0.594 nan 8.310 nan 0.000 0.610 35 H N 0.215 119.352 119.070 0.112 0.000 2.894 35 H HA 0.649 5.205 4.556 -0.000 0.000 0.367 35 H C -1.274 174.115 175.328 0.102 0.000 1.144 35 H CA -0.556 55.546 56.048 0.090 0.000 1.180 35 H CB 1.575 31.357 29.762 0.032 0.000 1.758 35 H HN 0.192 nan 8.280 nan 0.000 0.541 36 I N 2.194 122.847 120.570 0.139 0.000 2.439 36 I HA 0.171 4.341 4.170 -0.000 0.000 0.283 36 I C -0.553 175.571 176.117 0.012 0.000 1.023 36 I CA -0.523 60.799 61.300 0.037 0.000 1.100 36 I CB 1.833 39.785 38.000 -0.080 0.000 1.238 36 I HN 0.451 nan 8.210 nan 0.000 0.445 37 Q N 5.742 125.557 119.800 0.025 0.000 2.288 37 Q HA 0.491 4.831 4.340 -0.000 0.000 0.258 37 Q C -1.435 174.565 176.000 -0.000 0.000 0.957 37 Q CA -0.358 55.453 55.803 0.013 0.000 0.919 37 Q CB 1.313 30.061 28.738 0.015 0.000 1.185 37 Q HN 0.526 nan 8.270 nan 0.000 0.408 38 V N 6.500 126.411 119.914 -0.004 0.000 2.443 38 V HA 0.405 4.525 4.120 -0.000 0.000 0.293 38 V C -0.405 175.692 176.094 0.005 0.000 1.021 38 V CA -0.632 61.666 62.300 -0.004 0.000 0.848 38 V CB 1.527 33.339 31.823 -0.018 0.000 0.998 38 V HN 0.723 nan 8.190 nan 0.000 0.424 39 I N 3.937 124.514 120.570 0.013 0.000 2.328 39 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 39 I C 0.178 176.316 176.117 0.035 0.000 1.012 39 I CA 0.300 61.613 61.300 0.021 0.000 1.195 39 I CB 1.482 39.493 38.000 0.018 0.000 1.350 39 I HN 0.652 nan 8.210 nan 0.000 0.464 40 S N 4.344 120.064 115.700 0.033 0.000 2.565 40 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 40 S C 0.495 175.115 174.600 0.033 0.000 1.153 40 S CA -0.686 57.537 58.200 0.039 0.000 0.835 40 S CB 1.779 65.003 63.200 0.039 0.000 1.122 40 S HN 0.524 nan 8.310 nan 0.000 0.462 41 K N 1.177 121.593 120.400 0.027 0.000 2.155 41 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 41 K C 1.954 178.598 176.600 0.073 0.000 1.052 41 K CA 1.636 57.948 56.287 0.041 0.000 0.948 41 K CB -0.429 32.087 32.500 0.027 0.000 0.728 41 K HN 0.698 nan 8.250 nan 0.000 0.448 42 S N 0.248 115.965 115.700 0.028 0.000 2.527 42 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 42 S C 1.081 175.835 174.600 0.257 0.000 0.985 42 S CA -0.131 58.125 58.200 0.093 0.000 0.921 42 S CB -0.312 62.753 63.200 -0.224 0.000 0.772 42 S HN 0.088 nan 8.310 nan 0.000 0.529 43 I N 3.097 123.734 120.570 0.112 0.000 2.496 43 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 43 I C 0.323 176.578 176.117 0.231 0.000 1.080 43 I CA -0.378 60.970 61.300 0.079 0.000 1.404 43 I CB 0.921 38.872 38.000 -0.082 0.000 1.403 43 I HN 0.120 nan 8.210 nan 0.000 0.539 44 S N 5.500 121.465 115.700 0.443 0.000 2.600 44 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 44 S C 1.184 175.879 174.600 0.159 0.000 1.325 44 S CA -0.735 57.613 58.200 0.248 0.000 1.002 44 S CB 1.099 64.398 63.200 0.165 0.000 0.921 44 S HN 0.552 nan 8.310 nan 0.000 0.554 45 K N 0.825 121.281 120.400 0.095 0.000 2.044 45 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 45 K C 0.149 176.789 176.600 0.067 0.000 1.049 45 K CA 1.318 57.644 56.287 0.065 0.000 0.927 45 K CB -0.029 32.495 32.500 0.041 0.000 0.713 45 K HN 0.461 nan 8.250 nan 0.000 0.443 46 R N -0.255 120.285 120.500 0.066 0.000 2.371 46 R HA 0.172 4.512 4.340 -0.000 0.000 0.312 46 R C -0.127 176.219 176.300 0.075 0.000 0.980 46 R CA -0.246 55.894 56.100 0.067 0.000 0.867 46 R CB 1.254 31.581 30.300 0.045 0.000 1.163 46 R HN 0.196 nan 8.270 nan 0.000 0.492 47 H N 1.791 120.868 119.070 0.012 0.000 2.379 47 H HA 0.393 4.949 4.556 -0.000 0.000 0.308 47 H C -0.080 175.268 175.328 0.033 0.000 1.047 47 H CA 1.104 57.169 56.048 0.028 0.000 1.371 47 H CB 0.828 30.613 29.762 0.039 0.000 1.449 47 H HN 0.667 nan 8.280 nan 0.000 0.564 48 A N -0.133 122.780 122.820 0.155 0.000 2.515 48 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 48 A C -1.154 176.451 177.584 0.035 0.000 1.094 48 A CA -0.803 51.314 52.037 0.134 0.000 0.718 48 A CB 1.508 20.686 19.000 0.297 0.000 1.307 48 A HN 0.362 nan 8.150 nan 0.000 0.408 49 R N 1.013 121.588 120.500 0.125 0.000 2.387 49 R HA 0.603 4.942 4.340 -0.000 0.000 0.314 49 R C -1.811 174.713 176.300 0.373 0.000 0.958 49 R CA -0.434 55.740 56.100 0.124 0.000 0.846 49 R CB 0.615 30.966 30.300 0.085 0.000 1.147 49 R HN 0.503 nan 8.270 nan 0.000 0.447 50 F N 2.135 122.121 119.950 0.060 0.000 2.411 50 F HA 0.353 4.880 4.527 -0.000 0.000 0.352 50 F C 0.124 175.878 175.800 -0.076 0.000 1.123 50 F CA -0.806 57.180 58.000 -0.023 0.000 1.044 50 F CB 2.211 41.160 39.000 -0.085 0.000 1.135 50 F HN 0.341 nan 8.300 nan 0.000 0.461 51 T N 5.488 120.043 114.554 0.002 0.000 2.786 51 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 51 T C -0.065 174.499 174.700 -0.227 0.000 0.992 51 T CA -0.343 61.724 62.100 -0.055 0.000 0.954 51 T CB 1.013 69.877 68.868 -0.006 0.000 0.934 51 T HN 0.256 nan 8.240 nan 0.000 0.440 52 I N 4.058 124.526 120.570 -0.171 0.000 2.362 52 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 52 I C -0.003 176.134 176.117 0.034 0.000 0.994 52 I CA -0.811 60.399 61.300 -0.150 0.000 1.158 52 I CB 1.247 39.178 38.000 -0.116 0.000 1.315 52 I HN 0.357 nan 8.210 nan 0.000 0.451 53 L N 4.592 125.855 121.223 0.067 0.000 2.439 53 L HA 0.314 4.654 4.340 -0.000 0.000 0.261 53 L C 0.807 177.759 176.870 0.137 0.000 1.153 53 L CA -0.321 54.570 54.840 0.086 0.000 0.808 53 L CB 0.688 42.789 42.059 0.070 0.000 1.126 53 L HN 0.510 nan 8.230 nan 0.000 0.460 54 T N 2.348 116.970 114.554 0.113 0.000 2.926 54 T HA 0.166 4.516 4.350 -0.000 0.000 0.307 54 T C -2.100 172.676 174.700 0.126 0.000 1.059 54 T CA -0.754 61.421 62.100 0.126 0.000 1.122 54 T CB 0.737 69.657 68.868 0.085 0.000 0.972 54 T HN 0.424 nan 8.240 nan 0.000 0.545 55 P HA 0.238 nan 4.420 nan 0.000 0.272 55 P C -0.919 176.441 177.300 0.101 0.000 1.230 55 P CA -0.426 62.752 63.100 0.130 0.000 0.788 55 P CB 0.605 32.410 31.700 0.175 0.000 0.949 56 S N 0.352 116.107 115.700 0.092 0.000 2.681 56 S HA 0.153 4.623 4.470 -0.000 0.000 0.299 56 S C 1.189 175.861 174.600 0.120 0.000 1.113 56 S CA -0.420 57.834 58.200 0.090 0.000 1.013 56 S CB 1.449 64.695 63.200 0.077 0.000 1.076 56 S HN 0.463 nan 8.310 nan 0.000 0.534 57 E N 2.276 122.551 120.200 0.126 0.000 2.097 57 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 57 E C 1.871 178.651 176.600 0.300 0.000 1.000 57 E CA 1.918 58.426 56.400 0.180 0.000 0.804 57 E CB -0.300 29.503 29.700 0.171 0.000 0.740 57 E HN 0.695 nan 8.360 nan 0.000 0.454 58 K N 0.144 120.699 120.400 0.258 0.000 2.089 58 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 58 K C 1.375 178.131 176.600 0.261 0.000 1.048 58 K CA 1.827 58.283 56.287 0.281 0.000 0.926 58 K CB -0.446 32.146 32.500 0.153 0.000 0.714 58 K HN 0.081 nan 8.250 nan 0.000 0.448 59 D N 0.354 120.858 120.400 0.173 0.000 2.218 59 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 59 D C 1.772 178.155 176.300 0.139 0.000 0.976 59 D CA 0.965 55.034 54.000 0.114 0.000 0.853 59 D CB -0.366 40.476 40.800 0.070 0.000 0.939 59 D HN 0.398 nan 8.370 nan 0.000 0.481 60 Y N 0.241 120.552 120.300 0.018 0.000 2.274 60 Y HA -0.200 4.349 4.550 -0.000 0.000 0.290 60 Y C 1.674 177.450 175.900 -0.206 0.000 1.145 60 Y CA 1.382 59.407 58.100 -0.125 0.000 1.203 60 Y CB -0.399 37.888 38.460 -0.289 0.000 0.984 60 Y HN -0.127 nan 8.280 nan 0.000 0.533 61 F N -0.768 119.163 119.950 -0.031 0.000 2.374 61 F HA -0.034 4.493 4.527 -0.000 0.000 0.291 61 F C 2.596 178.353 175.800 -0.071 0.000 1.084 61 F CA 1.285 59.219 58.000 -0.109 0.000 1.413 61 F CB -0.618 38.404 39.000 0.036 0.000 1.099 61 F HN 0.050 nan 8.300 nan 0.000 0.534 62 T N -3.205 111.444 114.554 0.159 0.000 3.014 62 T HA 0.232 4.582 4.350 -0.000 0.000 0.263 62 T C 1.900 176.621 174.700 0.036 0.000 1.078 62 T CA 0.741 62.889 62.100 0.080 0.000 1.135 62 T CB -0.303 68.603 68.868 0.062 0.000 0.895 62 T HN 0.427 nan 8.240 nan 0.000 0.480 63 G N 1.168 109.988 108.800 0.033 0.000 2.148 63 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.254 63 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.254 63 G C 0.426 175.330 174.900 0.007 0.000 0.981 63 G CA -0.014 45.128 45.100 0.070 0.000 0.670 63 G HN 1.035 nan 8.290 nan 0.000 0.528 64 G N 0.340 109.079 108.800 -0.101 0.000 2.527 64 G HA2 0.580 4.540 3.960 -0.000 0.000 0.248 64 G HA3 0.580 4.540 3.960 -0.000 0.000 0.248 64 G C -1.506 172.970 174.900 -0.708 0.000 1.231 64 G CA -0.258 44.670 45.100 -0.286 0.000 0.838 64 G HN 0.321 nan 8.290 nan 0.000 0.570 65 P HA 0.212 nan 4.420 nan 0.000 0.277 65 P C 0.079 176.889 177.300 -0.817 0.000 1.240 65 P CA -0.578 61.358 63.100 -1.939 0.000 0.798 65 P CB 0.971 31.874 31.700 -1.329 0.000 0.979 66 C N 1.604 120.523 119.300 -0.635 0.000 2.597 66 C HA 0.009 4.469 4.460 -0.000 0.000 0.412 66 C C 1.389 176.600 174.990 0.367 0.000 1.348 66 C CA 0.157 59.243 59.018 0.114 0.000 1.769 66 C CB -1.507 26.493 27.740 0.434 0.000 2.641 66 C HN 0.599 nan 8.230 nan 0.000 0.612 67 E N 1.175 121.509 120.200 0.222 0.000 2.414 67 E HA 0.163 4.512 4.350 -0.000 0.000 0.263 67 E C -1.064 175.663 176.600 0.213 0.000 1.000 67 E CA 0.008 56.538 56.400 0.217 0.000 0.914 67 E CB 0.443 30.210 29.700 0.111 0.000 0.948 67 E HN 0.589 nan 8.360 nan 0.000 0.444 68 F N 3.705 123.669 119.950 0.024 0.000 2.460 68 F HA 0.281 4.808 4.527 -0.000 0.000 0.341 68 F C -0.600 175.168 175.800 -0.053 0.000 1.130 68 F CA -0.620 57.255 58.000 -0.208 0.000 0.962 68 F CB 1.073 39.656 39.000 -0.694 0.000 1.171 68 F HN 0.430 nan 8.300 nan 0.000 0.436 69 E N 4.578 124.830 120.200 0.088 0.000 2.191 69 E HA 0.618 4.968 4.350 -0.000 0.000 0.274 69 E C -1.329 175.383 176.600 0.186 0.000 0.948 69 E CA -1.101 55.391 56.400 0.154 0.000 0.802 69 E CB 2.982 32.715 29.700 0.056 0.000 1.137 69 E HN 0.283 nan 8.360 nan 0.000 0.397 70 V N 2.695 122.760 119.914 0.252 0.000 2.588 70 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 70 V C -0.512 175.719 176.094 0.229 0.000 1.042 70 V CA -0.839 61.620 62.300 0.265 0.000 0.877 70 V CB 1.800 33.742 31.823 0.199 0.000 0.996 70 V HN 0.573 nan 8.190 nan 0.000 0.425 71 K N 2.201 122.740 120.400 0.232 0.000 2.371 71 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 71 K C -1.212 175.483 176.600 0.158 0.000 0.934 71 K CA -0.850 55.531 56.287 0.156 0.000 0.798 71 K CB 2.713 35.277 32.500 0.106 0.000 1.204 71 K HN 0.786 nan 8.250 nan 0.000 0.427 72 D N 2.120 122.584 120.400 0.106 0.000 2.264 72 D HA 0.135 4.775 4.640 -0.000 0.000 0.250 72 D C -0.300 175.995 176.300 -0.008 0.000 1.113 72 D CA -0.349 53.679 54.000 0.047 0.000 0.871 72 D CB 0.710 41.527 40.800 0.028 0.000 1.167 72 D HN 0.303 nan 8.370 nan 0.000 0.447 73 L N 3.593 124.778 121.223 -0.063 0.000 2.990 73 L HA 0.213 4.553 4.340 -0.000 0.000 0.231 73 L C 0.087 176.906 176.870 -0.085 0.000 1.341 73 L CA -0.238 54.569 54.840 -0.055 0.000 1.208 73 L CB -0.459 41.578 42.059 -0.037 0.000 1.571 73 L HN 0.600 nan 8.230 nan 0.000 0.453 74 D N 1.349 121.701 120.400 -0.080 0.000 2.697 74 D HA -0.155 4.485 4.640 -0.000 0.000 0.238 74 D C 0.481 176.709 176.300 -0.120 0.000 1.152 74 D CA 1.087 55.039 54.000 -0.080 0.000 0.666 74 D CB -0.231 40.536 40.800 -0.055 0.000 1.037 74 D HN 0.583 nan 8.370 nan 0.000 0.423 75 T N -2.657 111.789 114.554 -0.181 0.000 2.874 75 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 75 T C 1.389 175.978 174.700 -0.186 0.000 0.994 75 T CA -0.157 61.805 62.100 -0.229 0.000 1.015 75 T CB 1.863 70.437 68.868 -0.491 0.000 1.028 75 T HN 0.180 nan 8.240 nan 0.000 0.523 76 K N 0.094 120.348 120.400 -0.243 0.000 2.063 76 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 76 K C 0.890 177.168 176.600 -0.536 0.000 1.048 76 K CA 1.701 57.695 56.287 -0.488 0.000 0.928 76 K CB -0.218 31.804 32.500 -0.796 0.000 0.713 76 K HN 0.742 nan 8.250 nan 0.000 0.442 77 F N -0.327 119.662 119.950 0.066 0.000 2.688 77 F HA 0.299 4.825 4.527 -0.000 0.000 0.310 77 F C 0.750 176.618 175.800 0.113 0.000 1.098 77 F CA -0.159 57.895 58.000 0.090 0.000 1.228 77 F CB 1.315 40.378 39.000 0.105 0.000 1.042 77 F HN 0.189 nan 8.300 nan 0.000 0.557 78 G N 0.936 109.856 108.800 0.200 0.000 2.828 78 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.463 78 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.463 78 G C -0.607 174.477 174.900 0.306 0.000 1.394 78 G CA -0.545 44.651 45.100 0.160 0.000 0.862 78 G HN 0.110 nan 8.290 nan 0.000 0.540 79 T N 1.115 115.805 114.554 0.228 0.000 2.893 79 T HA 0.686 5.036 4.350 -0.000 0.000 0.293 79 T C -0.254 174.539 174.700 0.155 0.000 1.027 79 T CA -0.734 61.519 62.100 0.254 0.000 0.988 79 T CB 1.977 71.014 68.868 0.280 0.000 1.043 79 T HN 0.702 nan 8.240 nan 0.000 0.461 80 K N 1.295 121.766 120.400 0.118 0.000 2.375 80 K HA 0.799 5.119 4.320 -0.000 0.000 0.249 80 K C -1.451 175.162 176.600 0.022 0.000 0.942 80 K CA -0.966 55.364 56.287 0.071 0.000 0.806 80 K CB 2.656 35.187 32.500 0.051 0.000 1.227 80 K HN 0.274 nan 8.250 nan 0.000 0.430 81 V N 2.772 122.680 119.914 -0.010 0.000 2.525 81 V HA 0.183 4.303 4.120 -0.000 0.000 0.299 81 V C -0.451 175.578 176.094 -0.108 0.000 1.034 81 V CA -1.106 61.105 62.300 -0.149 0.000 0.863 81 V CB 1.386 32.992 31.823 -0.362 0.000 0.999 81 V HN 0.859 nan 8.190 nan 0.000 0.423 82 N N 3.817 122.442 118.700 -0.124 0.000 2.714 82 N HA -0.222 4.518 4.740 -0.000 0.000 0.252 82 N C 0.653 176.156 175.510 -0.013 0.000 1.014 82 N CA 1.314 54.327 53.050 -0.062 0.000 0.735 82 N CB -0.868 37.586 38.487 -0.056 0.000 0.924 82 N HN 1.067 nan 8.380 nan 0.000 0.540 83 E N -3.063 117.132 120.200 -0.010 0.000 3.673 83 E HA -0.284 4.066 4.350 -0.000 0.000 0.309 83 E C -0.610 176.005 176.600 0.025 0.000 0.819 83 E CA 1.437 57.841 56.400 0.007 0.000 1.111 83 E CB -0.732 28.971 29.700 0.004 0.000 1.561 83 E HN 0.581 nan 8.360 nan 0.000 0.450 84 K N 0.806 121.229 120.400 0.038 0.000 2.265 84 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 84 K C -0.399 176.244 176.600 0.072 0.000 0.994 84 K CA -0.629 55.693 56.287 0.058 0.000 0.860 84 K CB 2.035 34.583 32.500 0.080 0.000 1.099 84 K HN -0.143 nan 8.250 nan 0.000 0.448 85 V N 3.689 123.643 119.914 0.066 0.000 2.509 85 V HA -0.064 4.056 4.120 -0.000 0.000 0.297 85 V C 0.369 176.516 176.094 0.088 0.000 1.014 85 V CA -0.249 62.095 62.300 0.074 0.000 1.127 85 V CB 0.346 32.205 31.823 0.061 0.000 0.925 85 V HN 0.464 nan 8.190 nan 0.000 0.480 86 V N 6.579 126.557 119.914 0.106 0.000 2.425 86 V HA 0.220 4.340 4.120 -0.000 0.000 0.276 86 V C 1.293 177.437 176.094 0.082 0.000 1.017 86 V CA 0.612 62.983 62.300 0.118 0.000 1.062 86 V CB 0.131 32.040 31.823 0.144 0.000 0.997 86 V HN 1.053 nan 8.190 nan 0.000 0.476 87 G N 4.191 113.030 108.800 0.065 0.000 2.631 87 G HA2 0.133 4.093 3.960 -0.000 0.000 0.271 87 G HA3 0.133 4.093 3.960 -0.000 0.000 0.271 87 G C -0.005 174.917 174.900 0.036 0.000 1.302 87 G CA -0.485 44.640 45.100 0.042 0.000 1.002 87 G HN 0.632 nan 8.290 nan 0.000 0.519 88 Q N -0.057 119.756 119.800 0.023 0.000 2.315 88 Q HA -0.013 4.327 4.340 -0.000 0.000 0.289 88 Q C 0.461 176.472 176.000 0.018 0.000 1.044 88 Q CA 1.008 56.821 55.803 0.017 0.000 0.920 88 Q CB 0.182 28.925 28.738 0.009 0.000 1.214 88 Q HN 0.694 nan 8.270 nan 0.000 0.392 89 N N 0.434 119.146 118.700 0.019 0.000 2.753 89 N HA -0.280 4.460 4.740 -0.000 0.000 0.251 89 N C 0.278 175.804 175.510 0.026 0.000 1.097 89 N CA 0.303 53.365 53.050 0.019 0.000 0.786 89 N CB -1.430 37.063 38.487 0.009 0.000 1.137 89 N HN 1.021 nan 8.380 nan 0.000 0.566 90 G N -0.853 107.971 108.800 0.041 0.000 2.725 90 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 90 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 90 G C -1.504 173.414 174.900 0.031 0.000 1.357 90 G CA 0.019 45.155 45.100 0.060 0.000 0.866 90 G HN 0.307 nan 8.290 nan 0.000 0.548 91 D N -0.749 119.671 120.400 0.034 0.000 2.602 91 D HA 0.657 5.296 4.640 -0.000 0.000 0.236 91 D C -0.148 176.028 176.300 -0.206 0.000 1.209 91 D CA 0.387 54.316 54.000 -0.119 0.000 0.831 91 D CB 1.914 42.635 40.800 -0.133 0.000 1.478 91 D HN 1.030 nan 8.370 nan 0.000 0.438 92 S N 0.186 115.616 115.700 -0.450 0.000 2.542 92 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 92 S C -1.338 172.925 174.600 -0.562 0.000 1.089 92 S CA -0.643 57.373 58.200 -0.308 0.000 0.961 92 S CB 1.526 64.659 63.200 -0.111 0.000 1.062 92 S HN 0.405 nan 8.310 nan 0.000 0.483 93 Y N -0.052 120.278 120.300 0.049 0.000 2.492 93 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 93 Y C 0.490 176.455 175.900 0.109 0.000 0.997 93 Y CA -0.784 57.345 58.100 0.048 0.000 1.025 93 Y CB 2.551 41.003 38.460 -0.012 0.000 1.263 93 Y HN 0.797 nan 8.280 nan 0.000 0.454 94 K N 0.944 121.483 120.400 0.232 0.000 2.564 94 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 94 K C -0.748 175.942 176.600 0.150 0.000 1.086 94 K CA -0.028 56.367 56.287 0.180 0.000 1.062 94 K CB 0.611 33.158 32.500 0.078 0.000 0.849 94 K HN 0.700 nan 8.250 nan 0.000 0.529 95 E N 0.301 120.626 120.200 0.208 0.000 2.342 95 E HA 0.128 4.477 4.350 -0.000 0.000 0.257 95 E C 0.197 176.926 176.600 0.215 0.000 1.150 95 E CA -0.118 56.376 56.400 0.157 0.000 0.926 95 E CB 0.779 30.565 29.700 0.144 0.000 1.074 95 E HN -0.048 nan 8.360 nan 0.000 0.449 96 K N 0.481 120.956 120.400 0.125 0.000 2.404 96 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 96 K C -0.741 175.992 176.600 0.223 0.000 1.023 96 K CA 0.333 56.676 56.287 0.094 0.000 1.094 96 K CB 0.217 32.755 32.500 0.065 0.000 0.841 96 K HN 0.443 nan 8.250 nan 0.000 0.523 97 D N 0.364 120.902 120.400 0.231 0.000 2.896 97 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 97 D C -1.154 175.191 176.300 0.076 0.000 1.188 97 D CA -0.417 53.700 54.000 0.196 0.000 0.879 97 D CB 2.003 42.868 40.800 0.108 0.000 1.553 97 D HN -0.149 nan 8.370 nan 0.000 0.515 98 L N 1.557 122.764 121.223 -0.028 0.000 2.388 98 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 98 L C -0.640 176.103 176.870 -0.212 0.000 0.998 98 L CA -0.959 53.720 54.840 -0.268 0.000 0.817 98 L CB 2.086 43.760 42.059 -0.642 0.000 1.338 98 L HN 0.106 nan 8.230 nan 0.000 0.414 99 K N 2.804 123.075 120.400 -0.216 0.000 2.507 99 K HA 0.623 4.943 4.320 -0.000 0.000 0.253 99 K C -1.322 175.188 176.600 -0.150 0.000 0.969 99 K CA -0.080 56.130 56.287 -0.129 0.000 0.908 99 K CB 0.949 33.404 32.500 -0.075 0.000 1.127 99 K HN 0.399 nan 8.250 nan 0.000 0.437 100 I N 3.138 123.637 120.570 -0.118 0.000 2.339 100 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 100 I C -0.307 175.816 176.117 0.010 0.000 0.994 100 I CA -0.711 60.545 61.300 -0.073 0.000 1.191 100 I CB 1.731 39.687 38.000 -0.073 0.000 1.343 100 I HN 0.454 nan 8.210 nan 0.000 0.458 101 Q N 7.394 127.205 119.800 0.018 0.000 2.347 101 Q HA 0.525 4.865 4.340 -0.000 0.000 0.262 101 Q C -1.543 174.479 176.000 0.036 0.000 0.980 101 Q CA -0.710 55.106 55.803 0.022 0.000 0.867 101 Q CB 1.464 30.207 28.738 0.008 0.000 1.242 101 Q HN 0.645 nan 8.270 nan 0.000 0.453 102 L N 4.173 125.376 121.223 -0.032 0.000 2.275 102 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 102 L C 1.150 177.918 176.870 -0.170 0.000 1.046 102 L CA -0.106 54.608 54.840 -0.209 0.000 0.805 102 L CB 0.909 42.688 42.059 -0.467 0.000 1.193 102 L HN 1.039 nan 8.230 nan 0.000 0.426 103 G N 3.456 112.286 108.800 0.050 0.000 2.627 103 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.312 103 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.312 103 G C 0.581 175.508 174.900 0.045 0.000 1.299 103 G CA 0.409 45.638 45.100 0.215 0.000 0.989 103 G HN 0.745 nan 8.290 nan 0.000 0.547 104 K N -0.414 119.926 120.400 -0.101 0.000 2.387 104 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 104 K C 1.113 177.617 176.600 -0.160 0.000 1.022 104 K CA 0.186 56.368 56.287 -0.175 0.000 1.128 104 K CB 0.201 32.497 32.500 -0.340 0.000 0.853 104 K HN 0.562 nan 8.250 nan 0.000 0.523 105 C N 3.112 122.340 119.300 -0.121 0.000 2.523 105 C HA 0.038 4.498 4.460 -0.000 0.000 0.406 105 C C -1.024 173.864 174.990 -0.171 0.000 1.449 105 C CA -1.397 57.554 59.018 -0.112 0.000 1.588 105 C CB 0.264 27.978 27.740 -0.043 0.000 2.514 105 C HN 0.324 nan 8.230 nan 0.000 0.606 106 P HA 0.002 nan 4.420 nan 0.000 0.222 106 P C -0.273 176.697 177.300 -0.550 0.000 1.147 106 P CA 1.232 64.018 63.100 -0.524 0.000 0.790 106 P CB -0.011 31.188 31.700 -0.835 0.000 0.780 107 F N -0.275 119.659 119.950 -0.028 0.000 2.422 107 F HA 0.337 4.864 4.527 -0.000 0.000 0.333 107 F C 1.254 177.043 175.800 -0.018 0.000 1.095 107 F CA -0.941 57.048 58.000 -0.019 0.000 1.038 107 F CB 0.743 39.734 39.000 -0.015 0.000 1.156 107 F HN -0.342 nan 8.300 nan 0.000 0.483 108 T N 0.243 114.896 114.554 0.166 0.000 2.928 108 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 108 T C -0.302 174.452 174.700 0.091 0.000 1.008 108 T CA -0.789 61.363 62.100 0.087 0.000 1.057 108 T CB 1.176 70.069 68.868 0.042 0.000 1.018 108 T HN 0.415 nan 8.240 nan 0.000 0.493 109 I N 3.107 123.719 120.570 0.070 0.000 2.396 109 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 109 I C 0.001 176.137 176.117 0.031 0.000 1.056 109 I CA -0.663 60.681 61.300 0.073 0.000 1.365 109 I CB 0.280 38.355 38.000 0.124 0.000 1.407 109 I HN 0.557 nan 8.210 nan 0.000 0.509 110 N N 6.656 125.395 118.700 0.064 0.000 2.462 110 N HA 0.420 5.160 4.740 -0.000 0.000 0.242 110 N C -0.379 175.215 175.510 0.140 0.000 1.010 110 N CA -0.298 52.804 53.050 0.087 0.000 0.939 110 N CB 1.745 40.304 38.487 0.120 0.000 1.127 110 N HN 0.613 nan 8.380 nan 0.000 0.509 111 A N 2.672 125.510 122.820 0.031 0.000 2.301 111 A HA 0.609 4.929 4.320 -0.000 0.000 0.298 111 A C -0.924 176.881 177.584 0.369 0.000 1.185 111 A CA -0.515 51.552 52.037 0.050 0.000 0.830 111 A CB 0.024 18.758 19.000 -0.443 0.000 1.112 111 A HN 0.653 nan 8.150 nan 0.000 0.508 112 Y N -0.171 120.335 120.300 0.342 0.000 2.504 112 Y HA 0.613 5.163 4.550 -0.000 0.000 0.344 112 Y C -0.774 175.197 175.900 0.119 0.000 1.023 112 Y CA -1.685 56.566 58.100 0.253 0.000 1.020 112 Y CB 1.057 39.576 38.460 0.098 0.000 1.282 112 Y HN 0.763 nan 8.280 nan 0.000 0.454 113 W N 6.084 127.191 121.300 -0.323 0.000 2.322 113 W HA 0.512 5.172 4.660 -0.000 0.000 0.307 113 W C -1.091 175.306 176.519 -0.204 0.000 1.220 113 W CA -0.731 56.229 57.345 -0.643 0.000 1.210 113 W CB 1.492 30.391 29.460 -0.936 0.000 1.223 113 W HN 0.852 nan 8.180 nan 0.000 0.511 114 R N 4.478 124.557 120.500 -0.702 0.000 2.295 114 R HA 0.248 4.588 4.340 -0.000 0.000 0.324 114 R C -0.175 175.642 176.300 -0.806 0.000 0.968 114 R CA -0.369 55.439 56.100 -0.487 0.000 0.837 114 R CB 1.009 31.150 30.300 -0.265 0.000 1.133 114 R HN 0.414 nan 8.270 nan 0.000 0.450 115 S N 4.870 120.344 115.700 -0.376 0.000 2.575 115 S HA 0.029 4.499 4.470 -0.000 0.000 0.295 115 S C -0.057 174.452 174.600 -0.151 0.000 1.267 115 S CA 0.458 58.564 58.200 -0.157 0.000 1.074 115 S CB 0.242 63.455 63.200 0.021 0.000 0.829 115 S HN 0.644 nan 8.310 nan 0.000 0.497 116 M N 4.329 123.880 119.600 -0.083 0.000 2.310 116 M HA 0.335 4.815 4.480 -0.000 0.000 0.242 116 M C -2.169 174.196 176.300 0.110 0.000 1.000 116 M CA -0.202 55.103 55.300 0.009 0.000 0.970 116 M CB 0.907 33.457 32.600 -0.083 0.000 2.191 116 M HN 0.690 nan 8.290 nan 0.000 0.470 117 C N 4.856 124.247 119.300 0.152 0.000 2.535 117 C HA 0.672 5.132 4.460 -0.000 0.000 0.319 117 C C -0.589 174.538 174.990 0.229 0.000 1.171 117 C CA -0.717 58.421 59.018 0.200 0.000 1.394 117 C CB 1.671 29.470 27.740 0.099 0.000 1.990 117 C HN 0.821 nan 8.230 nan 0.000 0.466 118 I N 3.024 123.760 120.570 0.277 0.000 2.382 118 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 118 I C 0.018 176.278 176.117 0.239 0.000 1.002 118 I CA -0.093 61.314 61.300 0.178 0.000 1.135 118 I CB 1.261 39.285 38.000 0.041 0.000 1.288 118 I HN 0.651 nan 8.210 nan 0.000 0.448 119 Q N 5.296 125.219 119.800 0.205 0.000 2.293 119 Q HA 0.428 4.768 4.340 -0.000 0.000 0.251 119 Q C -1.528 174.322 176.000 -0.251 0.000 0.930 119 Q CA -0.342 55.560 55.803 0.165 0.000 0.893 119 Q CB 1.107 30.049 28.738 0.339 0.000 1.215 119 Q HN 0.425 nan 8.270 nan 0.000 0.425 120 F N 1.979 121.756 119.950 -0.287 0.000 2.450 120 F HA 0.135 4.662 4.527 -0.000 0.000 0.332 120 F C 0.889 176.437 175.800 -0.419 0.000 1.093 120 F CA -0.727 57.043 58.000 -0.383 0.000 1.003 120 F CB 1.472 40.354 39.000 -0.196 0.000 1.151 120 F HN 0.690 nan 8.300 nan 0.000 0.474 121 D N 0.710 120.873 120.400 -0.396 0.000 2.149 121 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 121 D C 0.209 176.546 176.300 0.062 0.000 0.972 121 D CA 1.130 55.067 54.000 -0.105 0.000 0.835 121 D CB 0.183 40.970 40.800 -0.022 0.000 0.966 121 D HN 0.353 nan 8.370 nan 0.000 0.476 122 N N -0.907 117.846 118.700 0.088 0.000 2.342 122 N HA 0.157 4.897 4.740 -0.000 0.000 0.293 122 N C -2.249 173.304 175.510 0.072 0.000 1.026 122 N CA -1.692 51.414 53.050 0.092 0.000 0.857 122 N CB 2.418 40.965 38.487 0.101 0.000 1.256 122 N HN -0.234 nan 8.380 nan 0.000 0.484 123 P HA -0.096 nan 4.420 nan 0.000 0.217 123 P C 0.928 178.203 177.300 -0.041 0.000 1.150 123 P CA 1.248 64.338 63.100 -0.016 0.000 0.832 123 P CB 0.312 32.011 31.700 -0.002 0.000 0.787 124 E N -0.487 119.708 120.200 -0.007 0.000 2.208 124 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 124 E C 1.930 178.529 176.600 -0.001 0.000 0.988 124 E CA 1.009 57.400 56.400 -0.015 0.000 0.828 124 E CB -1.114 28.587 29.700 0.002 0.000 0.763 124 E HN 0.318 nan 8.360 nan 0.000 0.478 125 M N 0.303 119.944 119.600 0.068 0.000 2.099 125 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 125 M C 2.392 178.648 176.300 -0.074 0.000 1.067 125 M CA 1.029 56.449 55.300 0.200 0.000 1.124 125 M CB -0.357 32.475 32.600 0.387 0.000 1.353 125 M HN 0.095 nan 8.290 nan 0.000 0.410 126 L N 0.790 121.743 121.223 -0.450 0.000 1.997 126 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 126 L C 2.719 179.311 176.870 -0.463 0.000 1.074 126 L CA 2.594 56.888 54.840 -0.911 0.000 0.763 126 L CB -0.898 40.808 42.059 -0.588 0.000 0.890 126 L HN 0.449 nan 8.230 nan 0.000 0.434 127 S N -1.879 113.671 115.700 -0.251 0.000 2.399 127 S HA -0.275 4.194 4.470 -0.000 0.000 0.231 127 S C 1.983 176.478 174.600 -0.176 0.000 1.022 127 S CA 1.355 59.449 58.200 -0.177 0.000 0.983 127 S CB -0.678 62.450 63.200 -0.120 0.000 0.803 127 S HN 0.681 nan 8.310 nan 0.000 0.480 128 Q N -0.504 119.188 119.800 -0.180 0.000 2.079 128 Q HA -0.022 4.317 4.340 -0.000 0.000 0.200 128 Q C 1.328 177.115 176.000 -0.355 0.000 0.974 128 Q CA 1.455 57.089 55.803 -0.282 0.000 0.840 128 Q CB -0.089 28.465 28.738 -0.308 0.000 0.898 128 Q HN 0.833 nan 8.270 nan 0.000 0.430 129 W N -1.112 120.086 121.300 -0.170 0.000 3.107 129 W HA 0.305 4.965 4.660 -0.000 0.000 0.293 129 W C 1.983 178.432 176.519 -0.116 0.000 1.239 129 W CA 0.224 57.516 57.345 -0.089 0.000 1.653 129 W CB 0.219 29.740 29.460 0.101 0.000 1.068 129 W HN 0.156 nan 8.180 nan 0.000 0.615 130 A N 0.234 123.027 122.820 -0.046 0.000 1.883 130 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 130 A C 2.064 179.650 177.584 0.005 0.000 1.186 130 A CA 2.429 54.430 52.037 -0.059 0.000 0.624 130 A CB -1.037 17.874 19.000 -0.149 0.000 0.822 130 A HN 0.145 nan 8.150 nan 0.000 0.444 131 S N 0.688 116.375 115.700 -0.022 0.000 2.351 131 S HA -0.219 4.251 4.470 -0.000 0.000 0.220 131 S C 1.936 176.539 174.600 0.006 0.000 1.035 131 S CA 1.523 59.712 58.200 -0.017 0.000 1.031 131 S CB -0.629 62.542 63.200 -0.048 0.000 0.928 131 S HN 0.668 nan 8.310 nan 0.000 0.433 132 N N 1.659 120.370 118.700 0.018 0.000 2.037 132 N HA -0.085 4.655 4.740 -0.000 0.000 0.196 132 N C 1.658 177.194 175.510 0.044 0.000 1.034 132 N CA 1.244 54.315 53.050 0.036 0.000 0.861 132 N CB -0.741 37.818 38.487 0.120 0.000 1.039 132 N HN 0.349 nan 8.380 nan 0.000 0.427 133 L N 0.386 121.672 121.223 0.106 0.000 2.093 133 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 133 L C 1.656 178.576 176.870 0.083 0.000 1.085 133 L CA 1.003 55.900 54.840 0.095 0.000 0.755 133 L CB -0.491 41.668 42.059 0.167 0.000 0.904 133 L HN 0.271 nan 8.230 nan 0.000 0.435 134 N N 0.181 118.929 118.700 0.080 0.000 2.223 134 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 134 N C 1.811 177.374 175.510 0.089 0.000 1.016 134 N CA 0.691 53.795 53.050 0.090 0.000 0.863 134 N CB -0.059 38.467 38.487 0.065 0.000 0.983 134 N HN 0.280 nan 8.380 nan 0.000 0.429 135 L N 0.655 121.904 121.223 0.045 0.000 2.465 135 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 135 L C 1.387 178.266 176.870 0.015 0.000 1.145 135 L CA 0.524 55.380 54.840 0.026 0.000 0.834 135 L CB -0.071 41.977 42.059 -0.020 0.000 0.944 135 L HN 0.233 nan 8.230 nan 0.000 0.451 136 L N -0.782 120.441 121.223 0.001 0.000 2.607 136 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 136 L C 1.318 178.371 176.870 0.304 0.000 1.123 136 L CA 0.396 55.249 54.840 0.022 0.000 0.890 136 L CB -0.106 41.861 42.059 -0.154 0.000 1.103 136 L HN 0.360 nan 8.230 nan 0.000 0.468 137 G N 1.313 110.270 108.800 0.262 0.000 2.132 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 137 G C -0.011 175.081 174.900 0.320 0.000 1.000 137 G CA -0.315 44.992 45.100 0.346 0.000 0.693 137 G HN 0.286 nan 8.290 nan 0.000 0.515 138 I N 1.498 122.200 120.570 0.219 0.000 2.330 138 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 138 I C -2.081 174.160 176.117 0.206 0.000 1.025 138 I CA -2.450 58.965 61.300 0.191 0.000 1.197 138 I CB 1.757 39.827 38.000 0.117 0.000 1.358 138 I HN -0.141 nan 8.210 nan 0.000 0.467 139 P HA 0.160 nan 4.420 nan 0.000 0.269 139 P C -0.367 177.080 177.300 0.245 0.000 1.215 139 P CA -0.033 63.210 63.100 0.238 0.000 0.780 139 P CB 0.792 32.662 31.700 0.283 0.000 0.898 140 T N 0.241 114.853 114.554 0.098 0.000 2.894 140 T HA 0.730 5.080 4.350 -0.000 0.000 0.309 140 T C -0.640 173.656 174.700 -0.673 0.000 1.208 140 T CA -0.397 61.666 62.100 -0.062 0.000 1.016 140 T CB 1.378 70.274 68.868 0.046 0.000 1.192 140 T HN 0.576 nan 8.240 nan 0.000 0.491 141 G N 0.998 109.217 108.800 -0.968 0.000 2.495 141 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 141 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 141 G C -0.807 173.778 174.900 -0.526 0.000 1.397 141 G CA -0.492 43.869 45.100 -1.231 0.000 0.790 141 G HN 0.633 nan 8.290 nan 0.000 0.486 142 L N -0.945 120.140 121.223 -0.231 0.000 2.586 142 L HA 0.519 4.859 4.340 -0.000 0.000 0.204 142 L C 1.439 178.429 176.870 0.200 0.000 1.053 142 L CA 0.430 55.291 54.840 0.035 0.000 0.856 142 L CB -0.118 41.963 42.059 0.036 0.000 1.192 142 L HN 0.386 nan 8.230 nan 0.000 0.484 143 R N 0.947 121.624 120.500 0.295 0.000 2.637 143 R HA 0.109 4.449 4.340 -0.000 0.000 0.269 143 R C -0.532 176.076 176.300 0.514 0.000 1.089 143 R CA -0.459 55.883 56.100 0.403 0.000 1.177 143 R CB -0.133 30.439 30.300 0.454 0.000 1.091 143 R HN 0.117 nan 8.270 nan 0.000 0.540 144 D N -0.327 120.330 120.400 0.428 0.000 2.472 144 D HA -0.005 4.635 4.640 -0.000 0.000 0.237 144 D C -0.662 175.882 176.300 0.407 0.000 1.141 144 D CA 0.807 55.045 54.000 0.396 0.000 0.875 144 D CB 0.670 41.673 40.800 0.338 0.000 1.192 144 D HN 0.326 nan 8.370 nan 0.000 0.450 145 S N 1.959 117.781 115.700 0.204 0.000 2.540 145 S HA 0.251 4.721 4.470 -0.000 0.000 0.275 145 S C -0.235 174.368 174.600 0.005 0.000 1.123 145 S CA -0.855 57.368 58.200 0.038 0.000 0.907 145 S CB 1.417 64.240 63.200 -0.628 0.000 1.081 145 S HN 0.425 nan 8.310 nan 0.000 0.476 146 D N 2.920 123.337 120.400 0.028 0.000 2.349 146 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 146 D C 1.496 177.770 176.300 -0.043 0.000 1.029 146 D CA 0.667 54.666 54.000 -0.001 0.000 0.879 146 D CB 0.235 41.042 40.800 0.012 0.000 0.906 146 D HN 0.558 nan 8.370 nan 0.000 0.528 147 A N 0.216 122.978 122.820 -0.097 0.000 2.195 147 A HA 0.067 4.386 4.320 -0.000 0.000 0.210 147 A C 1.169 178.688 177.584 -0.108 0.000 1.165 147 A CA 0.022 52.003 52.037 -0.093 0.000 0.806 147 A CB -0.076 18.870 19.000 -0.091 0.000 0.847 147 A HN -0.005 nan 8.150 nan 0.000 0.482 148 T N 1.612 116.070 114.554 -0.159 0.000 2.905 148 T HA 0.212 4.562 4.350 -0.000 0.000 0.299 148 T C 1.506 176.183 174.700 -0.037 0.000 1.024 148 T CA 1.173 63.230 62.100 -0.071 0.000 1.151 148 T CB 0.784 69.644 68.868 -0.013 0.000 0.987 148 T HN 0.570 nan 8.240 nan 0.000 0.535 149 T N -0.019 114.543 114.554 0.014 0.000 2.969 149 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 149 T C 0.209 174.722 174.700 -0.312 0.000 1.021 149 T CA -0.011 62.043 62.100 -0.077 0.000 1.003 149 T CB 0.146 69.052 68.868 0.064 0.000 1.040 149 T HN 0.639 nan 8.240 nan 0.000 0.492 150 H N -0.389 118.643 119.070 -0.064 0.000 2.930 150 H HA 0.662 5.218 4.556 -0.000 0.000 0.371 150 H C -2.052 173.258 175.328 -0.030 0.000 1.169 150 H CA -1.202 54.782 56.048 -0.107 0.000 1.157 150 H CB 1.888 31.561 29.762 -0.149 0.000 1.789 150 H HN 0.230 nan 8.280 nan 0.000 0.547 151 F N 2.153 122.028 119.950 -0.125 0.000 2.562 151 F HA 0.513 5.040 4.527 -0.000 0.000 0.319 151 F C -1.425 174.261 175.800 -0.191 0.000 1.154 151 F CA -0.782 57.138 58.000 -0.134 0.000 0.931 151 F CB 1.203 40.145 39.000 -0.097 0.000 1.198 151 F HN 0.319 nan 8.300 nan 0.000 0.444 152 V N 7.933 127.389 119.914 -0.764 0.000 2.368 152 V HA 0.250 4.370 4.120 -0.000 0.000 0.266 152 V C 0.451 176.222 176.094 -0.538 0.000 1.045 152 V CA -0.509 61.408 62.300 -0.638 0.000 0.899 152 V CB 0.706 31.927 31.823 -1.004 0.000 1.006 152 V HN 0.822 nan 8.190 nan 0.000 0.470 153 M N 2.846 122.384 119.600 -0.104 0.000 2.291 153 M HA 0.490 4.970 4.480 -0.000 0.000 0.324 153 M C -0.015 176.314 176.300 0.047 0.000 1.148 153 M CA -0.202 55.157 55.300 0.099 0.000 1.104 153 M CB 0.469 33.254 32.600 0.308 0.000 1.483 153 M HN 0.454 nan 8.290 nan 0.000 0.467 154 N N 0.357 119.111 118.700 0.089 0.000 2.430 154 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 154 N C 1.173 176.739 175.510 0.092 0.000 1.100 154 N CA 0.084 53.185 53.050 0.084 0.000 0.961 154 N CB 1.130 39.668 38.487 0.085 0.000 1.075 154 N HN 0.752 nan 8.380 nan 0.000 0.478 155 R N 2.624 123.174 120.500 0.083 0.000 2.088 155 R HA -0.088 4.251 4.340 -0.000 0.000 0.232 155 R C 1.474 177.820 176.300 0.077 0.000 1.136 155 R CA 2.341 58.491 56.100 0.083 0.000 0.926 155 R CB -2.095 28.250 30.300 0.074 0.000 0.837 155 R HN 0.911 nan 8.270 nan 0.000 0.429 160 S N 3.867 119.562 115.700 -0.007 0.000 2.563 160 S HA 0.332 4.802 4.470 -0.000 0.000 0.284 160 S C 0.548 175.106 174.600 -0.069 0.000 1.331 160 S CA -0.377 57.801 58.200 -0.036 0.000 1.047 160 S CB 0.120 63.301 63.200 -0.032 0.000 0.859 160 S HN 0.853 nan 8.310 nan 0.000 0.514 161 I N 5.031 125.514 120.570 -0.145 0.000 2.598 161 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 161 I C 0.934 176.906 176.117 -0.243 0.000 1.140 161 I CA -0.140 61.011 61.300 -0.247 0.000 1.420 161 I CB 0.421 38.120 38.000 -0.502 0.000 1.387 161 I HN 0.838 nan 8.210 nan 0.000 0.553 162 T N 3.565 118.028 114.554 -0.151 0.000 2.788 162 T HA 0.164 4.514 4.350 -0.000 0.000 0.287 162 T C 1.259 175.834 174.700 -0.207 0.000 1.007 162 T CA -0.679 61.354 62.100 -0.113 0.000 1.005 162 T CB 1.566 70.445 68.868 0.019 0.000 1.012 162 T HN 0.440 nan 8.240 nan 0.000 0.530 163 V N 2.237 122.063 119.914 -0.148 0.000 2.407 163 V HA -0.005 4.115 4.120 -0.000 0.000 0.248 163 V C 2.937 178.960 176.094 -0.118 0.000 1.055 163 V CA 2.251 64.451 62.300 -0.166 0.000 1.049 163 V CB -1.638 30.127 31.823 -0.096 0.000 0.662 163 V HN 1.121 nan 8.190 nan 0.000 0.455 164 G N 0.113 108.901 108.800 -0.020 0.000 2.476 164 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 164 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 164 G C 1.682 176.329 174.900 -0.422 0.000 1.164 164 G CA 1.759 46.868 45.100 0.016 0.000 0.768 164 G HN 0.482 nan 8.290 nan 0.000 0.560 165 T N 1.350 115.650 114.554 -0.423 0.000 2.684 165 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 165 T C 2.511 176.973 174.700 -0.397 0.000 1.036 165 T CA 1.606 63.368 62.100 -0.564 0.000 1.148 165 T CB -0.244 68.549 68.868 -0.125 0.000 0.863 165 T HN 0.229 nan 8.240 nan 0.000 0.436 166 M N -0.244 119.070 119.600 -0.476 0.000 2.080 166 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 166 M C 2.264 178.508 176.300 -0.092 0.000 1.068 166 M CA 1.763 56.699 55.300 -0.608 0.000 1.109 166 M CB -0.484 31.547 32.600 -0.948 0.000 1.342 166 M HN 0.223 nan 8.290 nan 0.000 0.405 167 Y N 0.969 121.143 120.300 -0.210 0.000 2.163 167 Y HA -0.133 4.416 4.550 -0.000 0.000 0.288 167 Y C 2.407 178.257 175.900 -0.084 0.000 1.136 167 Y CA 1.242 59.287 58.100 -0.092 0.000 1.147 167 Y CB -0.791 37.624 38.460 -0.075 0.000 0.987 167 Y HN 0.156 nan 8.280 nan 0.000 0.509 168 A N 0.123 122.750 122.820 -0.322 0.000 1.883 168 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 168 A C 2.245 179.727 177.584 -0.170 0.000 1.186 168 A CA 1.797 53.594 52.037 -0.399 0.000 0.624 168 A CB -1.680 16.897 19.000 -0.706 0.000 0.822 168 A HN 0.559 nan 8.150 nan 0.000 0.444 169 F N 0.504 120.367 119.950 -0.145 0.000 2.065 169 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 169 F C 2.026 177.876 175.800 0.083 0.000 1.112 169 F CA 2.003 60.056 58.000 0.087 0.000 1.212 169 F CB -0.434 38.772 39.000 0.343 0.000 0.975 169 F HN 0.152 nan 8.300 nan 0.000 0.476 170 L N -0.136 121.174 121.223 0.146 0.000 2.083 170 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 170 L C 2.297 179.103 176.870 -0.105 0.000 1.083 170 L CA 1.445 56.314 54.840 0.048 0.000 0.752 170 L CB -0.621 41.547 42.059 0.181 0.000 0.899 170 L HN 0.060 nan 8.230 nan 0.000 0.433 171 K N 0.338 120.617 120.400 -0.202 0.000 2.486 171 K HA -0.055 4.265 4.320 -0.000 0.000 0.194 171 K C 0.248 176.743 176.600 -0.176 0.000 1.033 171 K CA 0.212 56.367 56.287 -0.220 0.000 1.004 171 K CB 0.181 32.443 32.500 -0.398 0.000 0.798 171 K HN 0.184 nan 8.250 nan 0.000 0.495 172 K N 0.301 120.583 120.400 -0.198 0.000 3.291 172 K HA -0.114 4.206 4.320 -0.000 0.000 0.290 172 K C -0.606 175.871 176.600 -0.205 0.000 1.235 172 K CA 0.496 56.672 56.287 -0.184 0.000 0.848 172 K CB -2.082 30.338 32.500 -0.133 0.000 1.295 172 K HN 0.112 nan 8.250 nan 0.000 0.497 173 T N 0.835 115.237 114.554 -0.253 0.000 2.913 173 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 173 T C 0.601 174.995 174.700 -0.510 0.000 1.029 173 T CA -0.571 61.340 62.100 -0.316 0.000 1.104 173 T CB 1.421 70.142 68.868 -0.246 0.000 0.964 173 T HN 0.021 nan 8.240 nan 0.000 0.532 174 V N 4.371 123.885 119.914 -0.666 0.000 2.470 174 V HA 0.215 4.335 4.120 -0.000 0.000 0.276 174 V C 0.428 175.994 176.094 -0.880 0.000 1.040 174 V CA -0.256 61.438 62.300 -1.011 0.000 1.008 174 V CB 0.142 31.496 31.823 -0.781 0.000 0.990 174 V HN 0.676 nan 8.190 nan 0.000 0.477 175 I N 6.851 126.627 120.570 -1.323 0.000 2.365 175 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 175 I C 0.180 176.161 176.117 -0.227 0.000 1.004 175 I CA -0.037 60.988 61.300 -0.460 0.000 1.311 175 I CB 0.932 38.830 38.000 -0.169 0.000 1.401 175 I HN 0.612 nan 8.210 nan 0.000 0.491 176 I N 2.412 122.917 120.570 -0.108 0.000 3.322 176 I HA 0.770 4.940 4.170 -0.000 0.000 0.313 176 I C -1.434 174.644 176.117 -0.066 0.000 1.129 176 I CA -0.835 60.404 61.300 -0.103 0.000 0.963 176 I CB 2.227 40.111 38.000 -0.192 0.000 1.273 176 I HN 0.486 nan 8.210 nan 0.000 0.473 177 D N -0.761 119.610 120.400 -0.050 0.000 2.798 177 D HA 0.251 4.891 4.640 -0.000 0.000 0.308 177 D C -0.273 175.964 176.300 -0.105 0.000 1.187 177 D CA -0.351 53.614 54.000 -0.059 0.000 1.033 177 D CB 0.354 41.158 40.800 0.007 0.000 1.445 177 D HN 0.642 nan 8.370 nan 0.000 0.550 178 D N -0.854 119.483 120.400 -0.106 0.000 2.347 178 D HA -0.112 4.528 4.640 -0.000 0.000 0.215 178 D C 1.445 177.672 176.300 -0.121 0.000 0.976 178 D CA 1.069 54.944 54.000 -0.209 0.000 0.884 178 D CB -0.525 40.258 40.800 -0.028 0.000 0.915 178 D HN 0.293 nan 8.370 nan 0.000 0.526 179 S N -0.362 115.332 115.700 -0.010 0.000 2.382 179 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 179 S C 2.066 176.693 174.600 0.045 0.000 1.027 179 S CA 0.578 58.799 58.200 0.036 0.000 0.991 179 S CB -1.052 62.181 63.200 0.054 0.000 0.823 179 S HN 0.375 nan 8.310 nan 0.000 0.469 180 Y N 2.390 122.642 120.300 -0.079 0.000 2.314 180 Y HA 0.179 4.729 4.550 -0.000 0.000 0.293 180 Y C 1.898 177.752 175.900 -0.076 0.000 1.129 180 Y CA 0.856 58.936 58.100 -0.034 0.000 1.201 180 Y CB -0.325 38.095 38.460 -0.066 0.000 0.999 180 Y HN 0.191 nan 8.280 nan 0.000 0.541 181 L N -0.365 120.637 121.223 -0.369 0.000 2.093 181 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 181 L C 2.425 178.975 176.870 -0.533 0.000 1.085 181 L CA 1.362 55.769 54.840 -0.723 0.000 0.755 181 L CB -0.672 40.513 42.059 -1.456 0.000 0.904 181 L HN 0.208 nan 8.230 nan 0.000 0.435 182 Q N -0.671 118.978 119.800 -0.252 0.000 2.077 182 Q HA -0.289 4.050 4.340 -0.000 0.000 0.206 182 Q C 2.124 178.149 176.000 0.041 0.000 0.989 182 Q CA 2.418 58.295 55.803 0.124 0.000 0.853 182 Q CB -0.402 28.434 28.738 0.163 0.000 0.907 182 Q HN 0.473 nan 8.270 nan 0.000 0.418 183 Y N 0.816 121.023 120.300 -0.155 0.000 2.128 183 Y HA -0.241 4.308 4.550 -0.000 0.000 0.284 183 Y C 1.668 177.422 175.900 -0.243 0.000 1.154 183 Y CA 1.484 59.472 58.100 -0.187 0.000 1.149 183 Y CB -0.308 38.021 38.460 -0.219 0.000 0.976 183 Y HN 0.056 nan 8.280 nan 0.000 0.505 184 L N 0.255 121.107 121.223 -0.618 0.000 2.127 184 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 184 L C 2.638 179.305 176.870 -0.338 0.000 1.089 184 L CA 1.760 56.253 54.840 -0.578 0.000 0.757 184 L CB -0.905 40.880 42.059 -0.457 0.000 0.899 184 L HN 0.467 nan 8.230 nan 0.000 0.434 185 S N -1.689 113.923 115.700 -0.147 0.000 2.507 185 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 185 S C 1.700 176.231 174.600 -0.116 0.000 0.988 185 S CA 1.044 59.216 58.200 -0.046 0.000 0.944 185 S CB -0.631 62.646 63.200 0.129 0.000 0.762 185 S HN 0.574 nan 8.310 nan 0.000 0.526 186 T N -2.271 112.173 114.554 -0.182 0.000 3.122 186 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 186 T C 1.107 175.706 174.700 -0.168 0.000 1.067 186 T CA 0.023 62.038 62.100 -0.142 0.000 0.966 186 T CB 0.358 69.167 68.868 -0.098 0.000 1.002 186 T HN 0.197 nan 8.240 nan 0.000 0.542 187 V N 0.289 120.055 119.914 -0.247 0.000 3.621 187 V HA 0.266 4.386 4.120 -0.000 0.000 0.263 187 V C 2.472 178.443 176.094 -0.205 0.000 1.272 187 V CA 0.175 62.336 62.300 -0.232 0.000 1.080 187 V CB 0.354 31.966 31.823 -0.352 0.000 0.816 187 V HN 0.293 nan 8.190 nan 0.000 0.451 188 K N 0.549 120.755 120.400 -0.323 0.000 2.147 188 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 188 K C 1.673 178.274 176.600 0.000 0.000 1.049 188 K CA 1.190 57.239 56.287 -0.397 0.000 0.936 188 K CB 0.129 32.434 32.500 -0.325 0.000 0.722 188 K HN 0.370 nan 8.250 nan 0.000 0.446 189 E N 0.761 120.974 120.200 0.022 0.000 2.478 189 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 189 E C 0.690 177.367 176.600 0.127 0.000 1.045 189 E CA 0.041 56.488 56.400 0.078 0.000 0.868 189 E CB 0.224 29.944 29.700 0.032 0.000 0.885 189 E HN 0.249 nan 8.360 nan 0.000 0.505 190 S N -0.312 115.485 115.700 0.162 0.000 2.646 190 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 190 S C 0.205 174.913 174.600 0.180 0.000 1.222 190 S CA -0.828 57.460 58.200 0.148 0.000 1.014 190 S CB 2.061 65.326 63.200 0.109 0.000 0.991 190 S HN -0.149 nan 8.310 nan 0.000 0.533 191 V N 3.631 123.614 119.914 0.114 0.000 2.294 191 V HA 0.465 4.585 4.120 -0.000 0.000 0.272 191 V C 0.007 176.135 176.094 0.057 0.000 1.027 191 V CA -0.502 61.846 62.300 0.080 0.000 0.823 191 V CB -0.505 31.360 31.823 0.069 0.000 1.030 191 V HN 0.863 nan 8.190 nan 0.000 0.457 192 I N 0.779 121.372 120.570 0.039 0.000 2.934 192 I HA 0.747 4.916 4.170 -0.000 0.000 0.306 192 I C -0.260 175.858 176.117 0.001 0.000 1.110 192 I CA -0.961 60.364 61.300 0.041 0.000 1.019 192 I CB 2.384 40.434 38.000 0.084 0.000 1.227 192 I HN 0.316 nan 8.210 nan 0.000 0.434 193 E N 1.118 121.328 120.200 0.016 0.000 2.280 193 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 193 E C -1.050 175.551 176.600 0.001 0.000 1.088 193 E CA -0.829 55.573 56.400 0.005 0.000 0.915 193 E CB 0.800 30.513 29.700 0.021 0.000 1.141 193 E HN 0.589 nan 8.360 nan 0.000 0.433 194 D N 0.096 120.495 120.400 -0.002 0.000 2.586 194 D HA -0.032 4.608 4.640 -0.000 0.000 0.234 194 D C 0.262 176.579 176.300 0.029 0.000 1.132 194 D CA 1.439 55.441 54.000 0.003 0.000 0.860 194 D CB 0.267 41.107 40.800 0.066 0.000 1.159 194 D HN 0.639 nan 8.370 nan 0.000 0.490 195 A N 2.657 125.489 122.820 0.021 0.000 3.021 195 A HA -0.252 4.068 4.320 -0.000 0.000 0.257 195 A C 1.766 179.391 177.584 0.069 0.000 1.277 195 A CA 1.698 53.760 52.037 0.042 0.000 1.012 195 A CB -2.462 16.565 19.000 0.046 0.000 1.147 195 A HN 0.895 nan 8.150 nan 0.000 0.861 196 S N -0.753 114.993 115.700 0.077 0.000 2.515 196 S HA 0.150 4.619 4.470 -0.000 0.000 0.231 196 S C 1.409 176.117 174.600 0.179 0.000 0.987 196 S CA 1.188 59.454 58.200 0.110 0.000 0.936 196 S CB -0.436 62.825 63.200 0.102 0.000 0.766 196 S HN 0.799 nan 8.310 nan 0.000 0.528 197 L N -0.146 121.194 121.223 0.196 0.000 2.567 197 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 197 L C 2.233 179.293 176.870 0.316 0.000 1.119 197 L CA -0.006 55.027 54.840 0.321 0.000 0.871 197 L CB -0.420 41.793 42.059 0.257 0.000 1.036 197 L HN 0.241 nan 8.230 nan 0.000 0.459 198 M N 0.110 119.818 119.600 0.180 0.000 2.123 198 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 198 M C -0.144 176.209 176.300 0.089 0.000 1.069 198 M CA 1.460 56.837 55.300 0.129 0.000 1.133 198 M CB -2.116 30.540 32.600 0.092 0.000 1.356 198 M HN -0.014 nan 8.290 nan 0.000 0.415 199 P HA -0.151 nan 4.420 nan 0.000 0.215 199 P C 1.062 178.367 177.300 0.009 0.000 1.153 199 P CA 1.295 64.415 63.100 0.034 0.000 0.853 199 P CB -0.135 31.581 31.700 0.027 0.000 0.788 200 D N -0.839 119.569 120.400 0.013 0.000 2.178 200 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 200 D C 1.926 178.217 176.300 -0.014 0.000 0.980 200 D CA 1.429 55.406 54.000 -0.038 0.000 0.842 200 D CB -0.279 40.345 40.800 -0.293 0.000 0.948 200 D HN 0.082 nan 8.370 nan 0.000 0.472 201 A N 1.038 123.779 122.820 -0.132 0.000 1.877 201 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 201 A C 2.415 179.897 177.584 -0.170 0.000 1.186 201 A CA 0.826 52.533 52.037 -0.549 0.000 0.620 201 A CB -0.778 17.893 19.000 -0.549 0.000 0.822 201 A HN 0.174 nan 8.150 nan 0.000 0.443 202 L N -0.596 120.605 121.223 -0.036 0.000 2.083 202 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 202 L C 2.586 179.481 176.870 0.041 0.000 1.083 202 L CA 1.228 56.099 54.840 0.050 0.000 0.752 202 L CB -0.542 41.539 42.059 0.038 0.000 0.899 202 L HN 0.328 nan 8.230 nan 0.000 0.433 203 E N -0.684 119.512 120.200 -0.005 0.000 2.107 203 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 203 E C 2.267 178.861 176.600 -0.010 0.000 0.982 203 E CA 1.143 57.532 56.400 -0.018 0.000 0.809 203 E CB -0.664 29.018 29.700 -0.031 0.000 0.756 203 E HN 0.495 nan 8.360 nan 0.000 0.459 204 C N 0.678 119.975 119.300 -0.005 0.000 2.413 204 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 204 C C 2.535 177.561 174.990 0.061 0.000 1.236 204 C CA 0.641 59.666 59.018 0.012 0.000 1.735 204 C CB -1.303 26.424 27.740 -0.023 0.000 2.031 204 C HN 0.374 nan 8.230 nan 0.000 0.474 205 F N 1.893 121.770 119.950 -0.122 0.000 2.095 205 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 205 F C 2.285 178.016 175.800 -0.114 0.000 1.104 205 F CA 2.069 59.993 58.000 -0.126 0.000 1.232 205 F CB -0.945 37.981 39.000 -0.123 0.000 0.987 205 F HN 0.227 nan 8.300 nan 0.000 0.475 206 K N -0.112 120.194 120.400 -0.157 0.000 2.103 206 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 206 K C 1.756 178.265 176.600 -0.152 0.000 1.048 206 K CA 1.563 57.709 56.287 -0.234 0.000 0.930 206 K CB -0.247 32.166 32.500 -0.146 0.000 0.716 206 K HN 0.238 nan 8.250 nan 0.000 0.444 207 N N 0.672 119.324 118.700 -0.079 0.000 2.354 207 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 207 N C 1.718 177.200 175.510 -0.046 0.000 1.021 207 N CA 0.819 53.840 53.050 -0.049 0.000 0.887 207 N CB 0.005 38.480 38.487 -0.021 0.000 0.974 207 N HN 0.173 nan 8.380 nan 0.000 0.437 208 I N 0.812 121.349 120.570 -0.055 0.000 2.163 208 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 208 I C 1.972 177.998 176.117 -0.152 0.000 1.081 208 I CA 0.876 62.133 61.300 -0.071 0.000 1.353 208 I CB -0.157 37.806 38.000 -0.062 0.000 1.054 208 I HN 0.009 nan 8.210 nan 0.000 0.407 209 I N 0.735 121.145 120.570 -0.265 0.000 2.163 209 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 209 I C 2.660 178.734 176.117 -0.071 0.000 1.085 209 I CA 1.573 62.728 61.300 -0.240 0.000 1.347 209 I CB -0.403 37.425 38.000 -0.286 0.000 1.044 209 I HN 0.203 nan 8.210 nan 0.000 0.408 210 K N 0.755 121.111 120.400 -0.075 0.000 2.063 210 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 210 K C 1.511 178.112 176.600 0.002 0.000 1.048 210 K CA 1.668 57.935 56.287 -0.033 0.000 0.928 210 K CB 0.002 32.476 32.500 -0.042 0.000 0.713 210 K HN 0.319 nan 8.250 nan 0.000 0.442 211 N N 0.634 119.341 118.700 0.011 0.000 2.280 211 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 211 N C -0.351 175.202 175.510 0.072 0.000 1.109 211 N CA 0.188 53.259 53.050 0.035 0.000 0.855 211 N CB 0.278 38.783 38.487 0.030 0.000 0.974 211 N HN 0.144 nan 8.380 nan 0.000 0.482 212 N N 1.130 119.900 118.700 0.117 0.000 2.443 212 N HA 0.105 4.845 4.740 -0.000 0.000 0.269 212 N C -0.152 175.476 175.510 0.195 0.000 0.985 212 N CA -0.229 52.940 53.050 0.198 0.000 0.921 212 N CB 1.469 40.181 38.487 0.375 0.000 1.195 212 N HN -0.178 nan 8.380 nan 0.000 0.492 213 D N 2.085 122.550 120.400 0.108 0.000 2.312 213 D HA -0.072 4.567 4.640 -0.000 0.000 0.211 213 D C 0.848 177.172 176.300 0.040 0.000 0.964 213 D CA 1.055 55.093 54.000 0.063 0.000 0.877 213 D CB 0.505 41.326 40.800 0.035 0.000 0.924 213 D HN 0.615 nan 8.370 nan 0.000 0.515 214 Q N -0.873 118.932 119.800 0.008 0.000 2.488 214 Q HA 0.034 4.374 4.340 -0.000 0.000 0.211 214 Q C -0.192 175.702 176.000 -0.177 0.000 0.967 214 Q CA 0.498 56.246 55.803 -0.091 0.000 0.926 214 Q CB 0.112 28.707 28.738 -0.238 0.000 0.992 214 Q HN 0.207 nan 8.270 nan 0.000 0.506 215 F N 0.855 120.808 119.950 0.005 0.000 2.469 215 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 215 F C -1.876 173.849 175.800 -0.126 0.000 1.103 215 F CA -2.780 55.133 58.000 -0.145 0.000 0.979 215 F CB 1.368 40.209 39.000 -0.265 0.000 1.137 215 F HN -0.108 nan 8.300 nan 0.000 0.463 216 P HA 0.234 nan 4.420 nan 0.000 0.297 216 P C 0.116 177.513 177.300 0.161 0.000 1.307 216 P CA -0.408 62.732 63.100 0.066 0.000 0.773 216 P CB 0.953 32.662 31.700 0.016 0.000 1.265 217 S N -1.020 114.744 115.700 0.107 0.000 2.383 217 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 217 S C 1.132 175.809 174.600 0.128 0.000 1.030 217 S CA 1.454 59.702 58.200 0.080 0.000 1.002 217 S CB -0.555 62.662 63.200 0.029 0.000 0.829 217 S HN 0.822 nan 8.310 nan 0.000 0.467 218 S N -1.412 114.415 115.700 0.212 0.000 2.588 218 S HA 0.443 4.913 4.470 -0.000 0.000 0.269 218 S C -3.028 171.630 174.600 0.097 0.000 1.157 218 S CA -1.279 56.999 58.200 0.131 0.000 0.824 218 S CB 1.346 64.538 63.200 -0.012 0.000 1.126 218 S HN -0.186 nan 8.310 nan 0.000 0.464 219 P HA -0.084 nan 4.420 nan 0.000 0.216 219 P C 1.093 178.347 177.300 -0.076 0.000 1.150 219 P CA 1.385 64.249 63.100 -0.394 0.000 0.843 219 P CB 0.012 31.398 31.700 -0.524 0.000 0.787 220 E N -0.491 119.670 120.200 -0.064 0.000 2.219 220 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 220 E C 1.385 177.985 176.600 -0.000 0.000 0.998 220 E CA 1.158 57.543 56.400 -0.025 0.000 0.818 220 E CB -0.975 28.709 29.700 -0.027 0.000 0.741 220 E HN 0.314 nan 8.360 nan 0.000 0.477 221 D N -1.701 118.713 120.400 0.023 0.000 2.348 221 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 221 D C 1.098 177.383 176.300 -0.024 0.000 0.970 221 D CA 0.531 54.535 54.000 0.007 0.000 0.889 221 D CB 0.041 40.852 40.800 0.018 0.000 0.912 221 D HN 0.266 nan 8.370 nan 0.000 0.524 222 C N -0.189 119.113 119.300 0.003 0.000 2.800 222 C HA 0.313 4.773 4.460 -0.000 0.000 0.379 222 C C 1.153 176.157 174.990 0.024 0.000 1.304 222 C CA -0.696 58.307 59.018 -0.025 0.000 1.960 222 C CB 0.420 28.148 27.740 -0.019 0.000 2.599 222 C HN 0.124 nan 8.230 nan 0.000 0.578 223 I N 3.504 124.092 120.570 0.030 0.000 2.668 223 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 223 I C 0.360 176.491 176.117 0.023 0.000 1.168 223 I CA 0.868 62.183 61.300 0.025 0.000 1.424 223 I CB 0.134 38.135 38.000 0.002 0.000 1.377 223 I HN 0.439 nan 8.210 nan 0.000 0.560 224 N N 3.164 121.884 118.700 0.033 0.000 2.753 224 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 224 N C 1.381 176.924 175.510 0.054 0.000 1.097 224 N CA 1.170 54.245 53.050 0.041 0.000 0.786 224 N CB -0.826 37.678 38.487 0.028 0.000 1.137 224 N HN 0.845 nan 8.380 nan 0.000 0.566 225 S N -0.537 115.195 115.700 0.053 0.000 2.423 225 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 225 S C 1.487 176.160 174.600 0.122 0.000 1.014 225 S CA 0.559 58.792 58.200 0.056 0.000 0.965 225 S CB -0.066 63.140 63.200 0.011 0.000 0.785 225 S HN 0.457 nan 8.310 nan 0.000 0.495 226 L N 1.238 122.559 121.223 0.163 0.000 2.741 226 L HA 0.359 4.699 4.340 -0.000 0.000 0.237 226 L C 0.759 177.815 176.870 0.311 0.000 1.178 226 L CA -0.216 54.817 54.840 0.322 0.000 0.973 226 L CB -0.279 41.958 42.059 0.296 0.000 1.255 226 L HN 0.336 nan 8.230 nan 0.000 0.498 227 E N 1.157 121.451 120.200 0.157 0.000 2.480 227 E HA 0.121 4.470 4.350 -0.000 0.000 0.258 227 E C 1.152 177.759 176.600 0.012 0.000 0.984 227 E CA 1.022 57.468 56.400 0.078 0.000 0.930 227 E CB 0.453 30.175 29.700 0.037 0.000 0.936 227 E HN 0.402 nan 8.360 nan 0.000 0.466 228 G N 3.900 112.686 108.800 -0.024 0.000 2.238 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 228 G C -0.034 174.741 174.900 -0.208 0.000 0.996 228 G CA -0.135 44.878 45.100 -0.146 0.000 0.632 228 G HN 0.506 nan 8.290 nan 0.000 0.503 229 F N 2.212 122.186 119.950 0.040 0.000 2.371 229 F HA 0.618 5.144 4.527 -0.000 0.000 0.329 229 F C 1.046 176.798 175.800 -0.081 0.000 1.107 229 F CA 0.268 58.282 58.000 0.023 0.000 1.137 229 F CB 1.801 40.890 39.000 0.148 0.000 1.214 229 F HN 0.286 nan 8.300 nan 0.000 0.536 230 S N 1.354 117.075 115.700 0.035 0.000 2.568 230 S HA 0.844 5.314 4.470 -0.000 0.000 0.293 230 S C -0.770 173.600 174.600 -0.383 0.000 1.089 230 S CA -0.811 57.319 58.200 -0.117 0.000 0.945 230 S CB 1.411 64.576 63.200 -0.058 0.000 1.077 230 S HN 0.962 nan 8.310 nan 0.000 0.485 231 C N 0.313 119.410 119.300 -0.339 0.000 3.154 231 C HA 1.026 5.486 4.460 -0.000 0.000 0.312 231 C C -0.160 174.756 174.990 -0.124 0.000 1.349 231 C CA -0.422 58.340 59.018 -0.425 0.000 1.518 231 C CB 0.625 28.070 27.740 -0.492 0.000 1.934 231 C HN 1.424 nan 8.230 nan 0.000 0.462 232 A N 1.950 124.761 122.820 -0.016 0.000 2.386 232 A HA 0.910 5.230 4.320 -0.000 0.000 0.311 232 A C -0.850 176.849 177.584 0.192 0.000 1.068 232 A CA -0.479 51.663 52.037 0.175 0.000 0.743 232 A CB 1.545 20.727 19.000 0.303 0.000 1.258 232 A HN 1.405 nan 8.150 nan 0.000 0.429 233 M N 2.786 122.398 119.600 0.019 0.000 2.484 233 M HA 0.467 4.947 4.480 -0.000 0.000 0.289 233 M C -1.971 173.807 176.300 -0.871 0.000 1.206 233 M CA -0.673 54.479 55.300 -0.246 0.000 0.892 233 M CB 1.647 34.175 32.600 -0.121 0.000 1.712 233 M HN 0.713 nan 8.290 nan 0.000 0.462 234 L N 4.869 125.539 121.223 -0.922 0.000 2.319 234 L HA 0.238 4.578 4.340 -0.000 0.000 0.280 234 L C 0.069 176.684 176.870 -0.426 0.000 1.099 234 L CA 0.213 54.487 54.840 -0.943 0.000 0.828 234 L CB 0.495 42.280 42.059 -0.456 0.000 1.150 234 L HN 1.117 nan 8.230 nan 0.000 0.442 235 N N 2.726 121.223 118.700 -0.338 0.000 2.686 235 N HA -0.206 4.534 4.740 -0.000 0.000 0.261 235 N C -0.123 175.307 175.510 -0.133 0.000 1.001 235 N CA 1.130 54.078 53.050 -0.169 0.000 0.764 235 N CB -0.788 37.635 38.487 -0.108 0.000 0.898 235 N HN 0.817 nan 8.380 nan 0.000 0.544 236 T N -0.958 113.516 114.554 -0.134 0.000 2.916 236 T HA 0.400 4.750 4.350 -0.000 0.000 0.303 236 T C 0.783 175.459 174.700 -0.039 0.000 1.025 236 T CA 0.103 62.158 62.100 -0.074 0.000 1.142 236 T CB 0.425 69.275 68.868 -0.030 0.000 0.947 236 T HN 0.536 nan 8.240 nan 0.000 0.544 237 S N 3.242 118.924 115.700 -0.030 0.000 2.614 237 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 237 S C 1.705 176.311 174.600 0.010 0.000 1.303 237 S CA -0.238 57.951 58.200 -0.019 0.000 1.000 237 S CB 0.988 64.175 63.200 -0.021 0.000 0.935 237 S HN 1.101 nan 8.310 nan 0.000 0.551 238 S N 0.510 116.214 115.700 0.007 0.000 2.423 238 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 238 S C 1.292 175.942 174.600 0.084 0.000 1.014 238 S CA 0.990 59.211 58.200 0.034 0.000 0.965 238 S CB -0.753 62.445 63.200 -0.002 0.000 0.785 238 S HN 0.776 nan 8.310 nan 0.000 0.495 239 E N 2.216 122.421 120.200 0.009 0.000 2.023 239 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 239 E C 2.459 178.879 176.600 -0.299 0.000 1.003 239 E CA 1.736 58.043 56.400 -0.155 0.000 0.809 239 E CB -0.632 28.949 29.700 -0.198 0.000 0.755 239 E HN 0.553 nan 8.360 nan 0.000 0.449 240 S N -0.277 115.316 115.700 -0.179 0.000 2.368 240 S HA -0.220 4.249 4.470 -0.000 0.000 0.225 240 S C 1.901 176.471 174.600 -0.049 0.000 1.030 240 S CA 1.540 59.654 58.200 -0.143 0.000 0.999 240 S CB -0.459 62.692 63.200 -0.083 0.000 0.844 240 S HN 0.397 nan 8.310 nan 0.000 0.459 241 H N 0.526 119.566 119.070 -0.050 0.000 2.319 241 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 241 H C 2.183 177.549 175.328 0.063 0.000 1.092 241 H CA 2.268 58.319 56.048 0.006 0.000 1.302 241 H CB -0.266 29.506 29.762 0.017 0.000 1.373 241 H HN 0.473 nan 8.280 nan 0.000 0.497 242 H N -0.467 118.662 119.070 0.097 0.000 2.389 242 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 242 H C 2.116 177.509 175.328 0.109 0.000 1.081 242 H CA 1.412 57.537 56.048 0.129 0.000 1.345 242 H CB -0.333 29.567 29.762 0.230 0.000 1.393 242 H HN 0.411 nan 8.280 nan 0.000 0.520 243 L N 0.405 121.586 121.223 -0.071 0.000 2.017 243 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 243 L C 1.940 178.794 176.870 -0.026 0.000 1.073 243 L CA 1.660 56.481 54.840 -0.032 0.000 0.745 243 L CB -1.264 40.680 42.059 -0.193 0.000 0.894 243 L HN 0.412 nan 8.230 nan 0.000 0.432 244 L N -0.466 120.720 121.223 -0.061 0.000 2.083 244 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 244 L C 2.619 179.449 176.870 -0.067 0.000 1.083 244 L CA 1.320 56.135 54.840 -0.041 0.000 0.752 244 L CB -0.679 41.343 42.059 -0.062 0.000 0.899 244 L HN 0.364 nan 8.230 nan 0.000 0.433 245 E N 0.333 120.449 120.200 -0.140 0.000 2.085 245 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 245 E C 2.354 178.913 176.600 -0.068 0.000 0.994 245 E CA 1.179 57.516 56.400 -0.107 0.000 0.801 245 E CB -0.137 29.522 29.700 -0.069 0.000 0.743 245 E HN 0.484 nan 8.360 nan 0.000 0.453 246 L N 0.586 121.737 121.223 -0.121 0.000 2.083 246 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 246 L C 2.381 179.253 176.870 0.003 0.000 1.083 246 L CA 0.713 55.501 54.840 -0.087 0.000 0.752 246 L CB -0.284 41.702 42.059 -0.121 0.000 0.899 246 L HN 0.177 nan 8.230 nan 0.000 0.433 247 L N -0.367 120.877 121.223 0.035 0.000 2.450 247 L HA -0.083 4.256 4.340 -0.000 0.000 0.224 247 L C 1.565 178.478 176.870 0.073 0.000 1.149 247 L CA 0.930 55.814 54.840 0.072 0.000 0.816 247 L CB -0.621 41.499 42.059 0.102 0.000 0.932 247 L HN 0.589 nan 8.230 nan 0.000 0.449 248 G N -0.445 108.385 108.800 0.049 0.000 2.179 248 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 248 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 248 G C 0.147 175.086 174.900 0.064 0.000 0.990 248 G CA -0.440 44.694 45.100 0.057 0.000 0.646 248 G HN 0.163 nan 8.290 nan 0.000 0.517 249 L N 0.723 121.978 121.223 0.054 0.000 2.436 249 L HA 0.540 4.880 4.340 -0.000 0.000 0.265 249 L C 1.144 178.005 176.870 -0.016 0.000 1.168 249 L CA -0.609 54.256 54.840 0.042 0.000 0.815 249 L CB 0.589 42.669 42.059 0.035 0.000 1.109 249 L HN 0.126 nan 8.230 nan 0.000 0.462 250 R N 2.837 123.327 120.500 -0.017 0.000 2.312 250 R HA 0.566 4.905 4.340 -0.000 0.000 0.311 250 R C -1.173 175.097 176.300 -0.051 0.000 1.004 250 R CA -0.608 55.475 56.100 -0.027 0.000 0.902 250 R CB 1.056 31.352 30.300 -0.008 0.000 1.073 250 R HN 0.362 nan 8.270 nan 0.000 0.457 251 I N 1.219 121.762 120.570 -0.045 0.000 2.389 251 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 251 I C -0.179 175.972 176.117 0.055 0.000 0.999 251 I CA -0.088 61.198 61.300 -0.024 0.000 1.129 251 I CB 2.098 40.054 38.000 -0.073 0.000 1.288 251 I HN 0.456 nan 8.210 nan 0.000 0.444 252 S N 3.599 119.332 115.700 0.055 0.000 2.480 252 S HA 0.566 5.036 4.470 -0.000 0.000 0.286 252 S C -0.063 174.609 174.600 0.121 0.000 1.180 252 S CA -0.587 57.670 58.200 0.095 0.000 1.075 252 S CB 1.098 64.357 63.200 0.098 0.000 0.996 252 S HN 0.594 nan 8.310 nan 0.000 0.487 253 T N 4.304 118.920 114.554 0.104 0.000 2.824 253 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 253 T C -0.519 174.247 174.700 0.109 0.000 0.995 253 T CA -0.458 61.661 62.100 0.032 0.000 1.009 253 T CB 0.162 69.029 68.868 -0.000 0.000 0.955 253 T HN 0.497 nan 8.240 nan 0.000 0.452 254 F N 1.058 121.015 119.950 0.012 0.000 2.563 254 F HA 0.908 5.435 4.527 -0.000 0.000 0.316 254 F C -0.813 174.991 175.800 0.007 0.000 1.076 254 F CA -1.666 56.339 58.000 0.008 0.000 0.921 254 F CB 1.074 40.078 39.000 0.006 0.000 1.209 254 F HN 0.236 nan 8.300 nan 0.000 0.462 255 M N 2.213 121.904 119.600 0.151 0.000 2.528 255 M HA 0.685 5.165 4.480 -0.000 0.000 0.318 255 M C -0.397 176.031 176.300 0.214 0.000 1.195 255 M CA 0.043 55.399 55.300 0.093 0.000 1.000 255 M CB 1.898 34.529 32.600 0.051 0.000 1.615 255 M HN 0.840 nan 8.290 nan 0.000 0.469 260 I N 1.216 121.651 120.570 -0.225 0.000 2.439 260 I HA 0.738 4.908 4.170 -0.000 0.000 0.283 260 I C 0.074 176.077 176.117 -0.190 0.000 1.023 260 I CA -0.903 60.198 61.300 -0.332 0.000 1.100 260 I CB 1.072 38.657 38.000 -0.693 0.000 1.238 260 I HN 0.623 nan 8.210 nan 0.000 0.445 261 D N 4.910 125.237 120.400 -0.121 0.000 2.414 261 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 261 D C 1.355 177.618 176.300 -0.062 0.000 1.252 261 D CA 0.299 54.255 54.000 -0.073 0.000 0.999 261 D CB 0.737 41.510 40.800 -0.044 0.000 1.093 261 D HN 0.660 nan 8.370 nan 0.000 0.515 262 K N -0.575 119.801 120.400 -0.040 0.000 2.103 262 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 262 K C 2.343 178.929 176.600 -0.023 0.000 1.048 262 K CA 2.657 58.927 56.287 -0.029 0.000 0.930 262 K CB -1.832 30.656 32.500 -0.020 0.000 0.716 262 K HN 0.704 nan 8.250 nan 0.000 0.444 263 E N 0.715 120.903 120.200 -0.020 0.000 2.085 263 E HA -0.063 4.286 4.350 -0.000 0.000 0.194 263 E C 2.076 178.668 176.600 -0.014 0.000 0.994 263 E CA 1.482 57.875 56.400 -0.012 0.000 0.801 263 E CB -0.705 28.990 29.700 -0.008 0.000 0.743 263 E HN 0.629 nan 8.360 nan 0.000 0.453 264 L N -0.459 120.749 121.223 -0.026 0.000 2.017 264 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 264 L C 2.504 179.355 176.870 -0.030 0.000 1.073 264 L CA 1.406 56.229 54.840 -0.029 0.000 0.745 264 L CB -0.112 41.911 42.059 -0.060 0.000 0.894 264 L HN 0.291 nan 8.230 nan 0.000 0.432 265 I N 0.172 120.718 120.570 -0.040 0.000 2.163 265 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 265 I C 2.889 179.007 176.117 0.002 0.000 1.085 265 I CA 1.815 63.102 61.300 -0.022 0.000 1.347 265 I CB -1.571 36.414 38.000 -0.025 0.000 1.044 265 I HN 0.542 nan 8.210 nan 0.000 0.408 266 S N 0.804 116.504 115.700 -0.000 0.000 2.382 266 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 266 S C 1.778 176.385 174.600 0.013 0.000 1.027 266 S CA 0.970 59.175 58.200 0.009 0.000 0.991 266 S CB -0.467 62.735 63.200 0.003 0.000 0.823 266 S HN 0.443 nan 8.310 nan 0.000 0.469 267 K N 0.989 121.393 120.400 0.006 0.000 2.505 267 K HA 0.206 4.526 4.320 -0.000 0.000 0.192 267 K C -0.249 176.352 176.600 0.002 0.000 1.025 267 K CA 0.233 56.523 56.287 0.006 0.000 1.086 267 K CB 0.183 32.686 32.500 0.004 0.000 0.840 267 K HN 0.288 nan 8.250 nan 0.000 0.514 268 T N 0.330 114.887 114.554 0.005 0.000 2.886 268 T HA 0.140 4.490 4.350 -0.000 0.000 0.292 268 T C -0.078 174.629 174.700 0.013 0.000 1.012 268 T CA -0.727 61.360 62.100 -0.021 0.000 0.982 268 T CB 2.040 70.891 68.868 -0.028 0.000 1.018 268 T HN -0.043 nan 8.240 nan 0.000 0.451 269 D N 1.363 121.741 120.400 -0.037 0.000 2.216 269 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 269 D C 0.318 176.797 176.300 0.299 0.000 0.960 269 D CA 1.179 55.270 54.000 0.151 0.000 0.861 269 D CB 0.420 41.393 40.800 0.289 0.000 0.985 269 D HN 0.567 nan 8.370 nan 0.000 0.493 270 F N -1.672 118.334 119.950 0.092 0.000 2.693 270 F HA 0.475 5.002 4.527 -0.000 0.000 0.309 270 F C -0.942 174.810 175.800 -0.080 0.000 1.129 270 F CA -1.467 56.479 58.000 -0.091 0.000 0.948 270 F CB 0.948 39.679 39.000 -0.449 0.000 1.315 270 F HN -0.446 nan 8.300 nan 0.000 0.447 271 V N 2.637 122.612 119.914 0.101 0.000 2.498 271 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 271 V C -0.207 175.974 176.094 0.145 0.000 1.048 271 V CA -0.714 61.659 62.300 0.122 0.000 0.967 271 V CB 1.346 33.248 31.823 0.131 0.000 0.988 271 V HN 0.671 nan 8.190 nan 0.000 0.473 272 V N 6.486 126.491 119.914 0.150 0.000 2.385 272 V HA 0.242 4.362 4.120 -0.000 0.000 0.269 272 V C 0.097 176.217 176.094 0.042 0.000 1.043 272 V CA -0.739 61.625 62.300 0.106 0.000 0.906 272 V CB 1.228 33.122 31.823 0.117 0.000 0.995 272 V HN 0.505 nan 8.190 nan 0.000 0.467 273 L N 4.997 126.229 121.223 0.015 0.000 2.513 273 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 273 L C 0.526 177.388 176.870 -0.013 0.000 1.187 273 L CA 0.510 55.353 54.840 0.005 0.000 0.895 273 L CB -0.319 41.737 42.059 -0.005 0.000 1.147 273 L HN 0.632 nan 8.230 nan 0.000 0.483 274 N N 2.709 121.394 118.700 -0.025 0.000 2.422 274 N HA 0.135 4.875 4.740 -0.000 0.000 0.266 274 N C 0.077 175.572 175.510 -0.025 0.000 1.007 274 N CA -0.019 53.007 53.050 -0.039 0.000 0.941 274 N CB 0.526 38.971 38.487 -0.070 0.000 1.115 274 N HN 0.651 nan 8.380 nan 0.000 0.492 275 N N 2.054 120.741 118.700 -0.021 0.000 2.332 275 N HA 0.286 5.026 4.740 -0.000 0.000 0.274 275 N C 0.690 176.195 175.510 -0.010 0.000 1.351 275 N CA 0.628 53.671 53.050 -0.012 0.000 0.875 275 N CB -0.003 38.478 38.487 -0.010 0.000 1.140 275 N HN 0.736 nan 8.380 nan 0.000 0.489 276 A N 1.594 124.411 122.820 -0.004 0.000 1.660 276 A HA 0.702 5.021 4.320 -0.000 0.000 0.204 276 A C 1.628 179.215 177.584 0.004 0.000 1.880 276 A CA 1.035 53.071 52.037 -0.002 0.000 1.437 276 A CB -0.789 18.208 19.000 -0.005 0.000 1.444 276 A HN 2.230 nan 8.150 nan 0.000 0.360 285 F N -1.142 118.826 119.950 0.030 0.000 2.635 285 F HA 0.976 5.503 4.527 -0.000 0.000 0.239 285 F C -1.712 174.100 175.800 0.020 0.000 1.345 285 F CA 0.335 58.355 58.000 0.034 0.000 1.103 285 F CB -0.637 38.387 39.000 0.041 0.000 2.055 285 F HN 1.575 nan 8.300 nan 0.000 0.206 286 P HA 0.796 nan 4.420 nan 0.000 0.361 286 P C -1.398 175.912 177.300 0.016 0.000 1.322 286 P CA 0.502 63.607 63.100 0.009 0.000 1.419 286 P CB 1.457 33.153 31.700 -0.008 0.000 2.650 287 E N -0.806 119.402 120.200 0.012 0.000 2.373 287 E HA 0.543 4.893 4.350 -0.000 0.000 0.263 287 E C 1.231 177.840 176.600 0.016 0.000 1.073 287 E CA 0.493 56.903 56.400 0.016 0.000 0.894 287 E CB 0.541 30.247 29.700 0.009 0.000 1.008 287 E HN 2.410 nan 8.360 nan 0.000 0.420 288 G N 0.148 108.962 108.800 0.024 0.000 2.143 288 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 288 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 288 G C 0.153 175.084 174.900 0.052 0.000 0.991 288 G CA 0.314 45.429 45.100 0.025 0.000 0.689 288 G HN 0.723 nan 8.290 nan 0.000 0.522 289 I N 0.339 120.952 120.570 0.072 0.000 2.378 289 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 289 I C -0.304 175.924 176.117 0.184 0.000 0.992 289 I CA -2.071 59.289 61.300 0.100 0.000 1.154 289 I CB 1.124 39.153 38.000 0.050 0.000 1.315 289 I HN 0.066 nan 8.210 nan 0.000 0.448 290 F N 6.862 126.848 119.950 0.059 0.000 2.385 290 F HA 0.555 5.082 4.527 -0.000 0.000 0.360 290 F C -0.397 175.474 175.800 0.118 0.000 1.122 290 F CA -0.894 57.151 58.000 0.076 0.000 1.090 290 F CB 0.759 39.810 39.000 0.086 0.000 1.150 290 F HN 0.403 nan 8.300 nan 0.000 0.472 291 C N 6.564 125.692 119.300 -0.286 0.000 2.529 291 C HA 0.818 5.277 4.460 -0.000 0.000 0.329 291 C C -0.358 174.346 174.990 -0.478 0.000 1.194 291 C CA -1.071 57.758 59.018 -0.315 0.000 1.779 291 C CB 1.249 28.943 27.740 -0.077 0.000 2.322 291 C HN 0.832 nan 8.230 nan 0.000 0.500 292 L N 1.488 122.489 121.223 -0.370 0.000 2.409 292 L HA 0.610 4.950 4.340 -0.000 0.000 0.262 292 L C 0.341 177.121 176.870 -0.151 0.000 0.992 292 L CA -0.199 54.450 54.840 -0.318 0.000 0.817 292 L CB 2.530 44.257 42.059 -0.554 0.000 1.350 292 L HN 0.842 nan 8.230 nan 0.000 0.411 293 T N -2.261 112.230 114.554 -0.105 0.000 2.899 293 T HA 0.433 4.783 4.350 -0.000 0.000 0.284 293 T C 1.270 175.941 174.700 -0.048 0.000 1.004 293 T CA -0.628 61.438 62.100 -0.057 0.000 1.043 293 T CB 1.127 69.972 68.868 -0.038 0.000 1.013 293 T HN 0.458 nan 8.240 nan 0.000 0.518 294 I N 0.674 121.231 120.570 -0.021 0.000 2.264 294 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 294 I C 2.531 178.669 176.117 0.034 0.000 1.111 294 I CA 1.498 62.803 61.300 0.008 0.000 1.382 294 I CB -0.427 37.570 38.000 -0.006 0.000 1.060 294 I HN 0.746 nan 8.210 nan 0.000 0.418 295 E N 0.583 120.782 120.200 -0.002 0.000 2.110 295 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 295 E C 2.193 178.828 176.600 0.057 0.000 0.988 295 E CA 1.086 57.494 56.400 0.013 0.000 0.804 295 E CB -0.137 29.546 29.700 -0.028 0.000 0.745 295 E HN 0.515 nan 8.360 nan 0.000 0.458 296 Q N 0.160 119.964 119.800 0.006 0.000 2.046 296 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 296 Q C 2.298 178.284 176.000 -0.025 0.000 0.975 296 Q CA 1.012 56.804 55.803 -0.018 0.000 0.836 296 Q CB -0.156 28.544 28.738 -0.063 0.000 0.896 296 Q HN 0.284 nan 8.270 nan 0.000 0.428 297 L N -0.214 120.984 121.223 -0.041 0.000 2.042 297 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 297 L C 2.333 179.225 176.870 0.036 0.000 1.076 297 L CA 1.182 55.988 54.840 -0.056 0.000 0.749 297 L CB -0.569 41.462 42.059 -0.047 0.000 0.893 297 L HN 0.529 nan 8.230 nan 0.000 0.432 298 W N 1.582 122.833 121.300 -0.081 0.000 2.333 298 W HA -0.273 4.387 4.660 -0.000 0.000 0.316 298 W C 2.590 179.064 176.519 -0.076 0.000 1.215 298 W CA 2.045 59.347 57.345 -0.070 0.000 1.278 298 W CB -0.152 29.257 29.460 -0.085 0.000 1.154 298 W HN 0.158 nan 8.180 nan 0.000 0.486 299 K N 0.375 120.845 120.400 0.117 0.000 2.103 299 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 299 K C 2.069 178.622 176.600 -0.078 0.000 1.048 299 K CA 1.946 58.235 56.287 0.004 0.000 0.930 299 K CB -0.569 31.954 32.500 0.039 0.000 0.716 299 K HN 0.168 nan 8.250 nan 0.000 0.444 300 I N 0.915 121.442 120.570 -0.073 0.000 2.163 300 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 300 I C 2.215 178.260 176.117 -0.119 0.000 1.085 300 I CA 1.297 62.544 61.300 -0.088 0.000 1.347 300 I CB -0.143 37.799 38.000 -0.096 0.000 1.044 300 I HN 0.188 nan 8.210 nan 0.000 0.408 301 I N -0.182 120.287 120.570 -0.169 0.000 2.252 301 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 301 I C 2.331 178.295 176.117 -0.255 0.000 1.102 301 I CA 1.240 62.417 61.300 -0.204 0.000 1.385 301 I CB -0.129 37.714 38.000 -0.261 0.000 1.064 301 I HN 0.126 nan 8.210 nan 0.000 0.414 302 I N 0.638 120.987 120.570 -0.369 0.000 2.493 302 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 302 I C 2.026 178.033 176.117 -0.184 0.000 1.160 302 I CA 1.618 62.703 61.300 -0.358 0.000 1.445 302 I CB -0.316 37.385 38.000 -0.497 0.000 1.086 302 I HN 0.179 nan 8.210 nan 0.000 0.433 303 E N -0.230 119.888 120.200 -0.138 0.000 2.479 303 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 303 E C 0.351 176.911 176.600 -0.066 0.000 1.049 303 E CA 0.028 56.378 56.400 -0.083 0.000 0.870 303 E CB 0.335 29.998 29.700 -0.062 0.000 0.944 303 E HN 0.347 nan 8.360 nan 0.000 0.492 304 R N 0.447 120.902 120.500 -0.076 0.000 2.670 304 R HA 0.225 4.565 4.340 -0.000 0.000 0.289 304 R C 0.134 176.404 176.300 -0.049 0.000 0.965 304 R CA -0.302 55.766 56.100 -0.052 0.000 0.899 304 R CB 0.992 31.265 30.300 -0.043 0.000 1.173 304 R HN 0.077 nan 8.270 nan 0.000 0.456 305 N N -0.759 117.922 118.700 -0.033 0.000 2.270 305 N HA -0.012 4.728 4.740 -0.000 0.000 0.198 305 N C -0.576 174.923 175.510 -0.018 0.000 1.117 305 N CA -0.300 52.734 53.050 -0.027 0.000 0.845 305 N CB 0.746 39.220 38.487 -0.021 0.000 0.980 305 N HN 0.403 nan 8.380 nan 0.000 0.486 306 S N -1.052 114.641 115.700 -0.013 0.000 2.550 306 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 306 S C 0.253 174.859 174.600 0.011 0.000 1.145 306 S CA -1.044 57.155 58.200 -0.001 0.000 0.852 306 S CB 1.876 65.076 63.200 0.001 0.000 1.119 306 S HN 0.096 nan 8.310 nan 0.000 0.465 307 R N 0.563 121.077 120.500 0.023 0.000 2.148 307 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 307 R C 1.212 177.554 176.300 0.069 0.000 1.103 307 R CA 1.598 57.729 56.100 0.051 0.000 0.983 307 R CB -0.297 30.034 30.300 0.051 0.000 0.874 307 R HN 0.677 nan 8.270 nan 0.000 0.451 308 E N 0.856 121.082 120.200 0.043 0.000 2.110 308 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 308 E C 1.845 178.474 176.600 0.049 0.000 0.988 308 E CA 0.971 57.397 56.400 0.043 0.000 0.804 308 E CB -0.149 29.564 29.700 0.021 0.000 0.745 308 E HN 0.270 nan 8.360 nan 0.000 0.458 309 L N -0.100 121.142 121.223 0.033 0.000 2.156 309 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 309 L C 2.185 179.075 176.870 0.033 0.000 1.095 309 L CA 0.620 55.474 54.840 0.023 0.000 0.770 309 L CB -0.208 41.854 42.059 0.004 0.000 0.914 309 L HN 0.138 nan 8.230 nan 0.000 0.439 310 I N -1.012 119.585 120.570 0.044 0.000 2.202 310 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 310 I C 2.827 179.011 176.117 0.111 0.000 1.091 310 I CA 1.456 62.783 61.300 0.045 0.000 1.368 310 I CB -0.252 37.775 38.000 0.044 0.000 1.058 310 I HN 0.214 nan 8.210 nan 0.000 0.410 311 S N 0.808 116.643 115.700 0.225 0.000 2.382 311 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 311 S C 2.048 176.822 174.600 0.290 0.000 1.027 311 S CA 1.426 59.884 58.200 0.429 0.000 0.991 311 S CB -0.137 63.262 63.200 0.332 0.000 0.823 311 S HN 0.310 nan 8.310 nan 0.000 0.469 312 K N 0.306 120.795 120.400 0.148 0.000 2.097 312 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 312 K C 2.259 178.895 176.600 0.060 0.000 1.050 312 K CA 1.482 57.823 56.287 0.089 0.000 0.938 312 K CB -0.198 32.328 32.500 0.044 0.000 0.718 312 K HN 0.370 nan 8.250 nan 0.000 0.442 313 E N 1.512 121.736 120.200 0.041 0.000 2.077 313 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 313 E C 1.697 178.297 176.600 0.000 0.000 0.989 313 E CA 1.215 57.619 56.400 0.006 0.000 0.800 313 E CB -0.146 29.546 29.700 -0.014 0.000 0.746 313 E HN 0.233 nan 8.360 nan 0.000 0.452 314 I N 0.728 121.294 120.570 -0.006 0.000 2.179 314 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 314 I C 2.231 178.383 176.117 0.058 0.000 1.088 314 I CA 1.196 62.468 61.300 -0.046 0.000 1.357 314 I CB -0.334 37.464 38.000 -0.337 0.000 1.051 314 I HN 0.132 nan 8.210 nan 0.000 0.409 315 E N 0.581 120.873 120.200 0.153 0.000 2.118 315 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 315 E C 2.168 178.799 176.600 0.052 0.000 0.992 315 E CA 0.909 57.401 56.400 0.153 0.000 0.804 315 E CB -0.377 29.430 29.700 0.179 0.000 0.741 315 E HN 0.400 nan 8.360 nan 0.000 0.458 316 R N 0.761 121.270 120.500 0.016 0.000 2.075 316 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 316 R C 2.521 178.791 176.300 -0.051 0.000 1.126 316 R CA 0.758 56.846 56.100 -0.019 0.000 0.963 316 R CB -0.366 29.917 30.300 -0.029 0.000 0.858 316 R HN 0.174 nan 8.270 nan 0.000 0.435 317 L N 0.920 122.082 121.223 -0.101 0.000 2.046 317 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 317 L C 2.779 179.282 176.870 -0.611 0.000 1.077 317 L CA 1.642 56.359 54.840 -0.204 0.000 0.747 317 L CB -0.408 41.622 42.059 -0.048 0.000 0.896 317 L HN 0.214 nan 8.230 nan 0.000 0.432 318 K N -0.461 119.458 120.400 -0.802 0.000 2.026 318 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 318 K C 2.275 178.621 176.600 -0.424 0.000 1.048 318 K CA 1.656 57.320 56.287 -1.037 0.000 0.929 318 K CB -0.375 31.884 32.500 -0.401 0.000 0.713 318 K HN 0.151 nan 8.250 nan 0.000 0.439 319 Y N 0.537 120.674 120.300 -0.270 0.000 2.128 319 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 319 Y C 2.073 177.885 175.900 -0.146 0.000 1.154 319 Y CA 1.903 59.912 58.100 -0.151 0.000 1.149 319 Y CB -0.269 38.138 38.460 -0.089 0.000 0.976 319 Y HN 0.227 nan 8.280 nan 0.000 0.505 320 A N -1.056 121.821 122.820 0.094 0.000 1.972 320 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 320 A C 2.146 179.701 177.584 -0.049 0.000 1.169 320 A CA 2.137 54.204 52.037 0.050 0.000 0.635 320 A CB -1.107 17.903 19.000 0.017 0.000 0.810 320 A HN 0.518 nan 8.150 nan 0.000 0.446 321 T N -0.111 114.356 114.554 -0.145 0.000 2.809 321 T HA 0.065 4.415 4.350 -0.000 0.000 0.260 321 T C 1.760 176.405 174.700 -0.093 0.000 1.039 321 T CA 1.351 63.390 62.100 -0.101 0.000 1.141 321 T CB -0.200 68.604 68.868 -0.107 0.000 0.869 321 T HN 0.352 nan 8.240 nan 0.000 0.437 322 L N 0.550 121.676 121.223 -0.163 0.000 2.253 322 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 322 L C 0.493 177.244 176.870 -0.199 0.000 1.078 322 L CA 0.135 54.892 54.840 -0.140 0.000 0.805 322 L CB 0.010 41.998 42.059 -0.120 0.000 0.963 322 L HN 0.046 nan 8.230 nan 0.000 0.459 323 V N 1.695 121.394 119.914 -0.360 0.000 2.488 323 V HA 0.156 4.275 4.120 -0.000 0.000 0.277 323 V C -1.905 174.043 176.094 -0.243 0.000 1.046 323 V CA -1.343 60.690 62.300 -0.445 0.000 0.986 323 V CB 0.384 31.557 31.823 -1.085 0.000 0.989 323 V HN 0.077 nan 8.190 nan 0.000 0.475 324 P HA 0.210 nan 4.420 nan 0.000 0.265 324 P C 0.047 177.322 177.300 -0.041 0.000 1.193 324 P CA -0.047 63.009 63.100 -0.073 0.000 0.765 324 P CB 0.520 32.188 31.700 -0.054 0.000 0.823 325 R N 0.000 120.493 120.500 -0.012 0.000 2.786 325 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 325 R CA 0.000 56.109 56.100 0.016 0.000 0.921 325 R CB 0.000 30.310 30.300 0.016 0.000 0.687 325 R HN 0.000 nan 8.270 nan 0.000 0.535