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 1bln_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPVS LSVSLGDQAS IScRSSSTGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE ISNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ ASHAPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATXXX DATA SEQUENCE XXSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 2 V N 0.930 120.813 119.914 -0.051 0.000 2.381 2 V HA 0.175 4.295 4.120 0.001 0.000 0.257 2 V C 0.616 176.698 176.094 -0.020 0.000 1.057 2 V CA -0.420 61.861 62.300 -0.031 0.000 1.013 2 V CB -0.647 31.174 31.823 -0.004 0.000 1.069 2 V HN 0.350 nan 8.190 nan 0.000 0.484 3 L N 3.624 124.845 121.223 -0.003 0.000 2.326 3 L HA 0.681 5.022 4.340 0.001 0.000 0.278 3 L C -0.060 176.823 176.870 0.021 0.000 1.092 3 L CA -0.352 54.496 54.840 0.012 0.000 0.810 3 L CB 0.641 42.715 42.059 0.024 0.000 1.153 3 L HN 0.308 nan 8.230 nan 0.000 0.439 4 M N 2.339 121.956 119.600 0.027 0.000 2.367 4 M HA 0.436 4.917 4.480 0.001 0.000 0.339 4 M C -0.395 175.947 176.300 0.070 0.000 1.177 4 M CA -0.142 55.181 55.300 0.037 0.000 1.068 4 M CB 1.400 34.003 32.600 0.005 0.000 1.602 4 M HN 0.681 nan 8.290 nan 0.000 0.457 5 T N 2.807 117.409 114.554 0.081 0.000 2.906 5 T HA 0.393 4.744 4.350 0.001 0.000 0.302 5 T C -0.235 174.534 174.700 0.116 0.000 1.002 5 T CA -0.661 61.494 62.100 0.092 0.000 0.988 5 T CB 1.361 70.273 68.868 0.074 0.000 0.972 5 T HN 0.494 nan 8.240 nan 0.000 0.447 6 Q N 1.626 121.508 119.800 0.135 0.000 2.260 6 Q HA 0.676 5.017 4.340 0.001 0.000 0.242 6 Q C -0.462 175.621 176.000 0.138 0.000 0.932 6 Q CA -0.613 55.294 55.803 0.172 0.000 0.891 6 Q CB 1.292 30.159 28.738 0.214 0.000 1.222 6 Q HN 0.511 nan 8.270 nan 0.000 0.453 7 T N 2.548 117.188 114.554 0.144 0.000 3.105 7 T HA 0.387 4.737 4.350 0.001 0.000 0.321 7 T C -2.577 172.176 174.700 0.089 0.000 1.135 7 T CA -0.986 61.173 62.100 0.098 0.000 1.053 7 T CB 1.845 70.761 68.868 0.080 0.000 1.133 7 T HN 0.433 nan 8.240 nan 0.000 0.463 8 P HA 0.442 nan 4.420 nan 0.000 0.297 8 P C 0.422 177.759 177.300 0.062 0.000 1.307 8 P CA -0.475 62.657 63.100 0.053 0.000 0.773 8 P CB 1.096 32.817 31.700 0.035 0.000 1.265 9 V N -0.877 119.067 119.914 0.050 0.000 2.326 9 V HA -0.008 4.113 4.120 0.001 0.000 0.238 9 V C 1.281 177.400 176.094 0.042 0.000 1.038 9 V CA 1.525 63.855 62.300 0.049 0.000 1.032 9 V CB -0.834 31.012 31.823 0.040 0.000 0.675 9 V HN 0.519 nan 8.190 nan 0.000 0.467 10 S N 0.598 116.319 115.700 0.034 0.000 2.608 10 S HA 0.721 5.191 4.470 0.001 0.000 0.291 10 S C -0.822 173.800 174.600 0.036 0.000 1.146 10 S CA -0.197 58.024 58.200 0.035 0.000 1.043 10 S CB 1.960 65.174 63.200 0.023 0.000 1.037 10 S HN 0.222 nan 8.310 nan 0.000 0.520 11 L N 2.994 124.244 121.223 0.045 0.000 2.620 11 L HA 0.383 4.724 4.340 0.001 0.000 0.261 11 L C -0.691 176.211 176.870 0.053 0.000 0.978 11 L CA -0.118 54.744 54.840 0.038 0.000 0.897 11 L CB 1.398 43.470 42.059 0.023 0.000 1.207 11 L HN 0.678 nan 8.230 nan 0.000 0.425 12 S N 3.705 119.438 115.700 0.054 0.000 2.434 12 S HA 0.800 5.271 4.470 0.001 0.000 0.318 12 S C -0.336 174.301 174.600 0.062 0.000 1.062 12 S CA -0.634 57.611 58.200 0.077 0.000 1.116 12 S CB 0.990 64.244 63.200 0.090 0.000 0.977 12 S HN 0.297 nan 8.310 nan 0.000 0.480 13 V N 2.837 122.784 119.914 0.055 0.000 2.667 13 V HA 0.497 4.618 4.120 0.001 0.000 0.308 13 V C 0.422 176.536 176.094 0.033 0.000 1.048 13 V CA -0.820 61.500 62.300 0.032 0.000 0.928 13 V CB 1.935 33.764 31.823 0.010 0.000 1.004 13 V HN 0.912 nan 8.190 nan 0.000 0.444 14 S N 3.575 119.287 115.700 0.020 0.000 2.565 14 S HA 0.478 4.949 4.470 0.001 0.000 0.274 14 S C -0.044 174.550 174.600 -0.011 0.000 1.309 14 S CA -0.500 57.704 58.200 0.007 0.000 1.043 14 S CB 0.591 63.795 63.200 0.006 0.000 0.939 14 S HN 0.519 nan 8.310 nan 0.000 0.504 15 L N 2.972 124.181 121.223 -0.023 0.000 2.628 15 L HA 0.169 4.510 4.340 0.001 0.000 0.274 15 L C 1.517 178.367 176.870 -0.032 0.000 1.209 15 L CA 1.043 55.864 54.840 -0.031 0.000 0.930 15 L CB -0.421 41.612 42.059 -0.042 0.000 1.183 15 L HN 1.108 nan 8.230 nan 0.000 0.492 16 G N 1.706 110.484 108.800 -0.037 0.000 2.376 16 G HA2 -0.214 3.746 3.960 0.001 0.000 0.208 16 G HA3 -0.214 3.746 3.960 0.001 0.000 0.208 16 G C 0.209 175.085 174.900 -0.040 0.000 1.032 16 G CA -0.236 44.840 45.100 -0.039 0.000 0.641 16 G HN 0.552 nan 8.290 nan 0.000 0.503 17 D N 1.070 121.450 120.400 -0.033 0.000 2.371 17 D HA 0.445 5.086 4.640 0.001 0.000 0.242 17 D C 0.698 176.971 176.300 -0.044 0.000 1.218 17 D CA 0.244 54.224 54.000 -0.032 0.000 0.945 17 D CB 0.704 41.492 40.800 -0.020 0.000 1.137 17 D HN 0.582 nan 8.370 nan 0.000 0.464 18 Q N -0.571 119.202 119.800 -0.045 0.000 2.205 18 Q HA 0.569 4.909 4.340 0.001 0.000 0.249 18 Q C -1.620 174.344 176.000 -0.059 0.000 0.948 18 Q CA -0.803 54.965 55.803 -0.060 0.000 0.895 18 Q CB 1.289 29.993 28.738 -0.055 0.000 1.249 18 Q HN 0.458 nan 8.270 nan 0.000 0.458 19 A N 1.847 124.618 122.820 -0.082 0.000 2.374 19 A HA 0.584 4.904 4.320 0.001 0.000 0.305 19 A C -1.269 176.241 177.584 -0.124 0.000 1.053 19 A CA -0.554 51.426 52.037 -0.095 0.000 0.726 19 A CB 2.059 20.991 19.000 -0.112 0.000 1.229 19 A HN 0.555 nan 8.150 nan 0.000 0.431 20 S N 1.634 117.271 115.700 -0.104 0.000 2.503 20 S HA 0.825 5.295 4.470 0.001 0.000 0.301 20 S C -0.895 173.639 174.600 -0.110 0.000 1.087 20 S CA -0.469 57.668 58.200 -0.104 0.000 1.042 20 S CB 0.318 63.487 63.200 -0.052 0.000 1.043 20 S HN 0.556 nan 8.310 nan 0.000 0.489 21 I N 3.723 124.209 120.570 -0.141 0.000 2.512 21 I HA 0.318 4.488 4.170 0.001 0.000 0.287 21 I C 0.032 176.203 176.117 0.089 0.000 1.069 21 I CA -0.582 60.670 61.300 -0.080 0.000 1.056 21 I CB 2.298 40.145 38.000 -0.255 0.000 1.229 21 I HN 0.662 nan 8.210 nan 0.000 0.429 22 S N 3.729 119.535 115.700 0.177 0.000 2.693 22 S HA 0.709 5.180 4.470 0.001 0.000 0.276 22 S C -0.402 174.419 174.600 0.368 0.000 1.192 22 S CA -0.693 57.663 58.200 0.261 0.000 0.994 22 S CB 2.123 65.414 63.200 0.151 0.000 1.012 22 S HN 0.830 nan 8.310 nan 0.000 0.550 23 c N 2.802 121.604 118.600 0.336 0.000 3.044 23 c HA 0.513 5.084 4.570 0.001 0.000 0.382 23 c C -0.658 173.571 174.090 0.231 0.000 1.071 23 c CA -0.605 55.874 56.329 0.251 0.000 1.296 23 c CB -0.227 42.366 42.510 0.139 0.000 1.730 23 c HN 1.117 nan 8.230 nan 0.000 0.513 24 R N 3.648 124.243 120.500 0.158 0.000 2.368 24 R HA 0.710 5.051 4.340 0.001 0.000 0.302 24 R C -0.272 176.097 176.300 0.115 0.000 1.002 24 R CA 0.039 56.217 56.100 0.131 0.000 0.929 24 R CB 1.439 31.785 30.300 0.076 0.000 1.073 24 R HN 0.826 nan 8.270 nan 0.000 0.464 25 S N 1.304 117.084 115.700 0.135 0.000 2.480 25 S HA 0.065 4.536 4.470 0.001 0.000 0.286 25 S C 1.027 175.664 174.600 0.062 0.000 1.180 25 S CA -0.415 57.843 58.200 0.096 0.000 1.075 25 S CB 1.674 64.951 63.200 0.130 0.000 0.996 25 S HN 0.729 nan 8.310 nan 0.000 0.487 26 S N 2.456 118.179 115.700 0.038 0.000 2.520 26 S HA -0.125 4.346 4.470 0.001 0.000 0.249 26 S C 1.143 175.751 174.600 0.014 0.000 0.983 26 S CA 1.034 59.248 58.200 0.022 0.000 0.958 26 S CB -0.891 62.315 63.200 0.011 0.000 0.750 26 S HN 1.310 nan 8.310 nan 0.000 0.527 27 S N -1.139 114.558 115.700 -0.005 0.000 2.707 27 S HA -0.050 4.420 4.470 0.001 0.000 0.224 27 S C 1.542 176.138 174.600 -0.008 0.000 0.931 27 S CA 0.319 58.518 58.200 -0.002 0.000 1.243 27 S CB -0.917 62.286 63.200 0.005 0.000 0.949 27 S HN 0.523 nan 8.310 nan 0.000 0.384 28 T N 0.419 114.968 114.554 -0.009 0.000 2.668 28 T HA 0.510 4.860 4.350 0.001 0.000 0.262 28 T C 1.396 176.084 174.700 -0.021 0.000 1.045 28 T CA 1.614 63.709 62.100 -0.009 0.000 1.152 28 T CB -0.894 67.972 68.868 -0.004 0.000 0.864 28 T HN 1.458 nan 8.240 nan 0.000 0.419 29 G N 1.689 110.467 108.800 -0.037 0.000 2.513 29 G HA2 0.280 4.240 3.960 0.001 0.000 0.182 29 G HA3 0.280 4.240 3.960 0.001 0.000 0.182 29 G C -0.883 173.947 174.900 -0.117 0.000 1.190 29 G CA 0.205 45.265 45.100 -0.065 0.000 0.987 29 G HN 1.034 nan 8.290 nan 0.000 0.479 30 N N -0.537 118.056 118.700 -0.178 0.000 2.696 30 N HA -0.169 4.571 4.740 0.001 0.000 0.254 30 N C 0.148 175.347 175.510 -0.519 0.000 0.988 30 N CA 1.621 54.435 53.050 -0.392 0.000 0.775 30 N CB -2.073 36.350 38.487 -0.105 0.000 0.933 30 N HN 0.722 nan 8.380 nan 0.000 0.539 31 T N 1.490 115.821 114.554 -0.373 0.000 2.961 31 T HA -0.011 4.339 4.350 0.001 0.000 0.270 31 T C -0.222 174.253 174.700 -0.374 0.000 0.926 31 T CA -0.089 61.842 62.100 -0.281 0.000 1.112 31 T CB -0.487 68.286 68.868 -0.159 0.000 0.926 31 T HN 0.218 nan 8.240 nan 0.000 0.612 32 Y N 3.829 124.036 120.300 -0.155 0.000 2.620 32 Y HA 0.283 4.833 4.550 0.001 0.000 0.352 32 Y C 0.374 176.116 175.900 -0.264 0.000 1.140 32 Y CA -0.747 57.263 58.100 -0.151 0.000 1.529 32 Y CB 0.114 38.503 38.460 -0.119 0.000 1.321 32 Y HN 0.350 nan 8.280 nan 0.000 0.501 33 L N 4.586 125.703 121.223 -0.176 0.000 2.376 33 L HA 0.563 4.903 4.340 0.001 0.000 0.275 33 L C -0.926 175.834 176.870 -0.183 0.000 0.987 33 L CA -0.431 54.194 54.840 -0.358 0.000 0.828 33 L CB 1.581 43.222 42.059 -0.697 0.000 1.249 33 L HN 0.619 nan 8.230 nan 0.000 0.409 34 E N 3.548 123.664 120.200 -0.139 0.000 2.416 34 E HA 0.479 4.829 4.350 0.001 0.000 0.273 34 E C -1.923 174.591 176.600 -0.143 0.000 0.935 34 E CA -0.491 55.896 56.400 -0.021 0.000 0.784 34 E CB 2.210 32.009 29.700 0.165 0.000 1.301 34 E HN 0.490 nan 8.360 nan 0.000 0.454 35 W N 0.703 121.979 121.300 -0.041 0.000 2.739 35 W HA 0.475 5.135 4.660 0.000 0.000 0.331 35 W C -1.235 175.181 176.519 -0.172 0.000 1.049 35 W CA -0.410 56.961 57.345 0.044 0.000 1.234 35 W CB 1.289 30.777 29.460 0.047 0.000 1.404 35 W HN 0.408 nan 8.180 nan 0.000 0.477 36 Y N 3.291 123.862 120.300 0.452 0.000 2.462 36 Y HA 0.585 5.136 4.550 0.001 0.000 0.346 36 Y C -0.541 175.469 175.900 0.183 0.000 0.976 36 Y CA -1.251 56.998 58.100 0.248 0.000 1.044 36 Y CB 1.764 40.345 38.460 0.201 0.000 1.230 36 Y HN 0.166 nan 8.280 nan 0.000 0.455 37 L N 3.452 124.728 121.223 0.087 0.000 2.322 37 L HA 0.541 4.882 4.340 0.001 0.000 0.281 37 L C -0.841 175.978 176.870 -0.085 0.000 1.014 37 L CA -0.523 54.166 54.840 -0.250 0.000 0.815 37 L CB 1.781 43.567 42.059 -0.455 0.000 1.247 37 L HN 0.742 nan 8.230 nan 0.000 0.421 38 Q N 4.384 124.127 119.800 -0.096 0.000 2.523 38 Q HA 0.359 4.700 4.340 0.001 0.000 0.251 38 Q C -1.021 174.947 176.000 -0.053 0.000 1.033 38 Q CA -0.586 55.215 55.803 -0.005 0.000 0.746 38 Q CB 0.781 29.602 28.738 0.138 0.000 1.189 38 Q HN 0.667 nan 8.270 nan 0.000 0.508 39 K N 3.258 123.624 120.400 -0.057 0.000 2.319 39 K HA 0.243 4.563 4.320 0.001 0.000 0.265 39 K C -2.394 174.194 176.600 -0.019 0.000 1.000 39 K CA -1.491 54.771 56.287 -0.042 0.000 0.943 39 K CB 0.239 32.722 32.500 -0.027 0.000 0.950 39 K HN 0.397 nan 8.250 nan 0.000 0.485 40 P HA -0.040 nan 4.420 nan 0.000 0.266 40 P C 0.385 177.681 177.300 -0.006 0.000 1.195 40 P CA 0.659 63.757 63.100 -0.002 0.000 0.768 40 P CB 0.568 32.267 31.700 -0.002 0.000 0.838 41 G N 1.124 109.922 108.800 -0.003 0.000 2.168 41 G HA2 -0.248 3.712 3.960 0.001 0.000 0.263 41 G HA3 -0.248 3.712 3.960 0.001 0.000 0.263 41 G C -0.105 174.788 174.900 -0.012 0.000 0.977 41 G CA -0.101 44.995 45.100 -0.008 0.000 0.659 41 G HN 0.602 nan 8.290 nan 0.000 0.533 42 Q N -0.274 119.518 119.800 -0.012 0.000 2.421 42 Q HA 0.579 4.919 4.340 0.001 0.000 0.280 42 Q C 0.023 176.010 176.000 -0.021 0.000 1.085 42 Q CA -0.306 55.488 55.803 -0.015 0.000 0.807 42 Q CB 2.008 30.740 28.738 -0.011 0.000 1.405 42 Q HN 0.491 nan 8.270 nan 0.000 0.419 43 S N 1.128 116.811 115.700 -0.029 0.000 2.593 43 S HA 0.388 4.858 4.470 0.001 0.000 0.269 43 S C -2.099 172.482 174.600 -0.033 0.000 1.334 43 S CA -1.032 57.139 58.200 -0.048 0.000 1.015 43 S CB -0.090 63.074 63.200 -0.059 0.000 0.912 43 S HN 0.371 nan 8.310 nan 0.000 0.541 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.746 176.594 177.300 0.068 0.000 1.217 44 P CA -0.226 62.884 63.100 0.016 0.000 0.783 44 P CB 0.404 32.080 31.700 -0.040 0.000 0.898 45 K N 1.918 122.389 120.400 0.118 0.000 2.397 45 K HA 0.324 4.644 4.320 0.001 0.000 0.253 45 K C -1.045 175.578 176.600 0.038 0.000 0.932 45 K CA -1.161 55.171 56.287 0.075 0.000 0.795 45 K CB 1.451 33.962 32.500 0.018 0.000 1.159 45 K HN 0.333 nan 8.250 nan 0.000 0.424 46 L N 5.884 127.023 121.223 -0.140 0.000 2.418 46 L HA 0.163 4.504 4.340 0.001 0.000 0.274 46 L C 0.410 177.081 176.870 -0.331 0.000 1.135 46 L CA 0.602 55.107 54.840 -0.559 0.000 0.870 46 L CB 0.188 41.767 42.059 -0.800 0.000 1.154 46 L HN 0.777 nan 8.230 nan 0.000 0.462 47 L N 5.235 126.320 121.223 -0.231 0.000 2.435 47 L HA 0.308 4.649 4.340 0.001 0.000 0.195 47 L C 0.084 177.010 176.870 0.093 0.000 1.072 47 L CA 0.031 54.830 54.840 -0.067 0.000 0.833 47 L CB 0.046 41.971 42.059 -0.224 0.000 1.081 47 L HN 0.416 nan 8.230 nan 0.000 0.485 48 I N 0.003 120.636 120.570 0.104 0.000 2.509 48 I HA 0.292 4.462 4.170 0.001 0.000 0.293 48 I C -1.110 175.141 176.117 0.223 0.000 1.020 48 I CA -0.625 60.801 61.300 0.210 0.000 1.088 48 I CB 1.778 39.931 38.000 0.254 0.000 1.267 48 I HN 0.023 nan 8.210 nan 0.000 0.430 49 Y N 2.641 122.986 120.300 0.076 0.000 2.536 49 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 49 Y C 0.117 176.045 175.900 0.046 0.000 1.000 49 Y CA -2.066 56.066 58.100 0.054 0.000 1.051 49 Y CB 1.020 39.532 38.460 0.086 0.000 1.259 49 Y HN 0.575 nan 8.280 nan 0.000 0.468 50 K N 4.061 124.466 120.400 0.010 0.000 3.689 50 K HA -0.275 4.045 4.320 0.001 0.000 0.276 50 K C 0.189 176.704 176.600 -0.143 0.000 0.932 50 K CA 1.109 57.313 56.287 -0.138 0.000 0.758 50 K CB -1.461 30.932 32.500 -0.178 0.000 1.500 50 K HN 0.963 nan 8.250 nan 0.000 0.448 51 I N -3.135 117.377 120.570 -0.097 0.000 4.687 51 I HA -0.563 3.608 4.170 0.001 0.000 0.047 51 I C 1.836 177.998 176.117 0.075 0.000 0.625 51 I CA 2.414 63.717 61.300 0.004 0.000 0.733 51 I CB -1.658 36.390 38.000 0.078 0.000 0.682 51 I HN 0.653 nan 8.210 nan 0.000 0.158 52 S N 0.660 116.358 115.700 -0.004 0.000 2.444 52 S HA 0.132 4.603 4.470 0.001 0.000 0.223 52 S C 0.636 175.185 174.600 -0.085 0.000 1.054 52 S CA 0.106 58.301 58.200 -0.007 0.000 0.947 52 S CB -0.500 62.695 63.200 -0.009 0.000 0.850 52 S HN 0.493 nan 8.310 nan 0.000 0.527 53 N N 2.964 121.507 118.700 -0.261 0.000 2.131 53 N HA -0.068 4.672 4.740 0.001 0.000 0.276 53 N C -0.117 175.236 175.510 -0.262 0.000 1.295 53 N CA 0.514 53.294 53.050 -0.449 0.000 0.818 53 N CB 0.295 38.110 38.487 -1.120 0.000 1.049 53 N HN 0.443 nan 8.380 nan 0.000 0.484 54 R N 1.985 122.496 120.500 0.019 0.000 2.459 54 R HA 0.247 4.588 4.340 0.001 0.000 0.281 54 R C -0.422 176.146 176.300 0.447 0.000 1.050 54 R CA -0.493 55.736 56.100 0.215 0.000 1.055 54 R CB 0.600 30.994 30.300 0.158 0.000 1.045 54 R HN 0.361 nan 8.270 nan 0.000 0.495 55 F N 1.153 121.263 119.950 0.267 0.000 2.368 55 F HA 0.269 4.797 4.527 0.001 0.000 0.315 55 F C 0.038 175.908 175.800 0.115 0.000 1.145 55 F CA -0.041 58.077 58.000 0.196 0.000 1.095 55 F CB 1.322 40.374 39.000 0.086 0.000 1.286 55 F HN 0.472 nan 8.300 nan 0.000 0.530 56 S N 1.514 116.769 115.700 -0.741 0.000 2.537 56 S HA 0.365 4.835 4.470 0.001 0.000 0.286 56 S C 0.889 175.429 174.600 -0.100 0.000 1.299 56 S CA 0.465 58.409 58.200 -0.428 0.000 1.067 56 S CB 0.208 63.035 63.200 -0.621 0.000 0.864 56 S HN 1.250 nan 8.310 nan 0.000 0.494 57 G N 1.608 110.397 108.800 -0.018 0.000 2.212 57 G HA2 -0.268 3.692 3.960 0.001 0.000 0.266 57 G HA3 -0.268 3.692 3.960 0.001 0.000 0.266 57 G C 0.153 175.125 174.900 0.120 0.000 0.978 57 G CA 0.119 45.251 45.100 0.053 0.000 0.632 57 G HN 0.752 nan 8.290 nan 0.000 0.537 58 V N 2.509 122.519 119.914 0.161 0.000 2.488 58 V HA 0.373 4.493 4.120 0.001 0.000 0.277 58 V C -1.098 175.143 176.094 0.244 0.000 1.046 58 V CA -1.195 61.250 62.300 0.241 0.000 0.986 58 V CB 1.069 33.044 31.823 0.253 0.000 0.989 58 V HN 0.144 nan 8.190 nan 0.000 0.475 59 P HA 0.069 nan 4.420 nan 0.000 0.267 59 P C 0.172 177.549 177.300 0.127 0.000 1.201 59 P CA 0.003 63.192 63.100 0.149 0.000 0.775 59 P CB 0.530 32.265 31.700 0.058 0.000 0.854 60 D N 0.691 121.118 120.400 0.045 0.000 2.263 60 D HA -0.155 4.486 4.640 0.001 0.000 0.208 60 D C 1.770 178.062 176.300 -0.014 0.000 0.971 60 D CA 0.904 54.922 54.000 0.031 0.000 0.867 60 D CB -0.226 40.579 40.800 0.008 0.000 0.929 60 D HN 0.465 nan 8.370 nan 0.000 0.492 61 R N -0.115 120.317 120.500 -0.113 0.000 2.285 61 R HA -0.034 4.306 4.340 0.001 0.000 0.213 61 R C -0.079 176.075 176.300 -0.243 0.000 1.068 61 R CA 0.476 56.446 56.100 -0.218 0.000 1.004 61 R CB -0.386 29.714 30.300 -0.334 0.000 0.873 61 R HN 0.003 nan 8.270 nan 0.000 0.467 62 F N 1.443 121.388 119.950 -0.008 0.000 2.394 62 F HA 0.350 4.877 4.527 0.000 0.000 0.340 62 F C 0.072 175.853 175.800 -0.032 0.000 1.105 62 F CA -0.679 57.305 58.000 -0.027 0.000 1.124 62 F CB 1.785 40.794 39.000 0.015 0.000 1.145 62 F HN -0.076 nan 8.300 nan 0.000 0.505 63 S N 1.192 116.977 115.700 0.141 0.000 2.614 63 S HA 0.658 5.128 4.470 0.001 0.000 0.288 63 S C -0.198 174.417 174.600 0.024 0.000 1.137 63 S CA -0.998 57.239 58.200 0.062 0.000 0.992 63 S CB 1.577 64.790 63.200 0.023 0.000 1.026 63 S HN 0.898 nan 8.310 nan 0.000 0.486 64 G N 1.600 110.437 108.800 0.060 0.000 2.322 64 G HA2 0.617 4.577 3.960 0.001 0.000 0.309 64 G HA3 0.617 4.577 3.960 0.001 0.000 0.309 64 G C -0.536 174.441 174.900 0.128 0.000 1.121 64 G CA -0.388 44.780 45.100 0.114 0.000 0.886 64 G HN 0.632 nan 8.290 nan 0.000 0.447 65 S N -0.517 115.295 115.700 0.187 0.000 2.776 65 S HA 0.955 5.426 4.470 0.001 0.000 0.292 65 S C 0.116 174.873 174.600 0.261 0.000 1.187 65 S CA 0.028 58.328 58.200 0.167 0.000 0.834 65 S CB 1.577 64.833 63.200 0.093 0.000 1.199 65 S HN 2.163 nan 8.310 nan 0.000 0.514 66 G N 0.188 109.082 108.800 0.157 0.000 2.619 66 G HA2 0.320 4.280 3.960 0.001 0.000 0.686 66 G HA3 0.320 4.280 3.960 0.001 0.000 0.686 66 G C -0.875 174.020 174.900 -0.009 0.000 1.256 66 G CA -0.307 44.824 45.100 0.051 0.000 0.826 66 G HN 1.125 nan 8.290 nan 0.000 0.619 67 S N -0.843 114.617 115.700 -0.400 0.000 2.597 67 S HA 0.904 5.375 4.470 0.001 0.000 0.274 67 S C 0.819 175.133 174.600 -0.477 0.000 1.132 67 S CA 1.138 59.152 58.200 -0.310 0.000 0.835 67 S CB 1.148 64.312 63.200 -0.060 0.000 1.092 67 S HN 2.943 nan 8.310 nan 0.000 0.457 68 G N 1.757 110.398 108.800 -0.266 0.000 2.833 68 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 68 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 68 G C 0.669 175.454 174.900 -0.191 0.000 1.412 68 G CA 1.175 46.168 45.100 -0.178 0.000 0.986 68 G HN 1.583 nan 8.290 nan 0.000 0.556 69 T N -1.969 112.434 114.554 -0.252 0.000 3.003 69 T HA 0.432 4.783 4.350 0.001 0.000 0.261 69 T C 0.113 174.708 174.700 -0.176 0.000 1.003 69 T CA 1.061 63.104 62.100 -0.094 0.000 0.917 69 T CB 0.937 69.797 68.868 -0.013 0.000 1.084 69 T HN 0.577 nan 8.240 nan 0.000 0.522 70 D N 0.328 120.441 120.400 -0.477 0.000 2.502 70 D HA 0.564 5.204 4.640 0.001 0.000 0.249 70 D C -1.419 174.524 176.300 -0.595 0.000 1.092 70 D CA -0.444 53.375 54.000 -0.302 0.000 0.839 70 D CB 1.627 42.352 40.800 -0.126 0.000 1.264 70 D HN 0.069 nan 8.370 nan 0.000 0.511 71 F N 0.192 120.203 119.950 0.103 0.000 2.631 71 F HA 0.560 5.087 4.527 0.000 0.000 0.328 71 F C 0.508 176.456 175.800 0.246 0.000 1.067 71 F CA -0.566 57.528 58.000 0.157 0.000 0.969 71 F CB 2.137 41.232 39.000 0.158 0.000 1.332 71 F HN -0.022 nan 8.300 nan 0.000 0.490 72 T N 1.913 116.736 114.554 0.449 0.000 2.956 72 T HA 0.496 4.846 4.350 0.001 0.000 0.312 72 T C -1.868 172.912 174.700 0.133 0.000 1.151 72 T CA -0.452 61.825 62.100 0.294 0.000 1.024 72 T CB 2.010 70.953 68.868 0.124 0.000 1.140 72 T HN 0.442 nan 8.240 nan 0.000 0.473 73 L N 2.818 123.905 121.223 -0.227 0.000 2.287 73 L HA 0.660 5.001 4.340 0.001 0.000 0.287 73 L C -0.283 176.369 176.870 -0.364 0.000 1.022 73 L CA -0.265 54.193 54.840 -0.637 0.000 0.814 73 L CB 0.882 41.937 42.059 -1.673 0.000 1.217 73 L HN 0.532 nan 8.230 nan 0.000 0.420 74 K N 5.463 125.741 120.400 -0.204 0.000 2.207 74 K HA 0.618 4.938 4.320 0.001 0.000 0.255 74 K C -1.372 175.181 176.600 -0.077 0.000 0.941 74 K CA -0.619 55.594 56.287 -0.124 0.000 0.825 74 K CB 1.237 33.698 32.500 -0.066 0.000 1.119 74 K HN 0.667 nan 8.250 nan 0.000 0.430 75 I N 3.665 124.172 120.570 -0.105 0.000 2.466 75 I HA 0.082 4.253 4.170 0.001 0.000 0.279 75 I C 0.891 176.922 176.117 -0.144 0.000 1.033 75 I CA -0.413 60.804 61.300 -0.139 0.000 1.123 75 I CB 1.825 39.747 38.000 -0.131 0.000 1.237 75 I HN 0.677 nan 8.210 nan 0.000 0.460 76 S N 4.260 119.873 115.700 -0.145 0.000 2.377 76 S HA -0.105 4.366 4.470 0.001 0.000 0.224 76 S C 1.046 175.581 174.600 -0.108 0.000 1.042 76 S CA 1.337 59.471 58.200 -0.110 0.000 1.086 76 S CB -0.118 63.022 63.200 -0.101 0.000 0.995 76 S HN 0.576 nan 8.310 nan 0.000 0.428 77 R N 1.105 121.525 120.500 -0.135 0.000 2.371 77 R HA 0.429 4.770 4.340 0.001 0.000 0.312 77 R C -1.509 174.713 176.300 -0.130 0.000 0.980 77 R CA -0.256 55.779 56.100 -0.109 0.000 0.867 77 R CB 1.529 31.773 30.300 -0.093 0.000 1.163 77 R HN 0.070 nan 8.270 nan 0.000 0.492 78 V N 3.755 123.611 119.914 -0.097 0.000 2.521 78 V HA 0.051 4.171 4.120 0.001 0.000 0.286 78 V C 0.568 176.629 176.094 -0.056 0.000 1.034 78 V CA 0.378 62.632 62.300 -0.077 0.000 1.045 78 V CB 0.900 32.699 31.823 -0.039 0.000 0.974 78 V HN 0.686 nan 8.190 nan 0.000 0.480 79 E N 2.615 122.787 120.200 -0.047 0.000 2.249 79 E HA 0.579 4.929 4.350 0.001 0.000 0.263 79 E C 0.906 177.506 176.600 -0.000 0.000 0.950 79 E CA -0.352 56.029 56.400 -0.030 0.000 0.827 79 E CB 1.833 31.510 29.700 -0.037 0.000 1.220 79 E HN 0.636 nan 8.360 nan 0.000 0.411 80 A N 1.225 124.039 122.820 -0.010 0.000 2.019 80 A HA -0.187 4.133 4.320 0.001 0.000 0.219 80 A C 1.799 179.389 177.584 0.011 0.000 1.164 80 A CA 1.257 53.288 52.037 -0.009 0.000 0.644 80 A CB -0.239 18.741 19.000 -0.033 0.000 0.805 80 A HN 0.565 nan 8.150 nan 0.000 0.449 81 E N 0.540 120.752 120.200 0.020 0.000 2.268 81 E HA -0.147 4.204 4.350 0.001 0.000 0.195 81 E C 0.424 177.077 176.600 0.089 0.000 0.995 81 E CA 0.893 57.317 56.400 0.040 0.000 0.836 81 E CB -0.212 29.512 29.700 0.040 0.000 0.763 81 E HN 0.562 nan 8.360 nan 0.000 0.491 82 D N 0.504 120.977 120.400 0.121 0.000 2.349 82 D HA -0.011 4.630 4.640 0.001 0.000 0.224 82 D C 0.773 177.214 176.300 0.236 0.000 1.029 82 D CA 0.002 54.149 54.000 0.246 0.000 0.879 82 D CB -0.274 40.682 40.800 0.260 0.000 0.906 82 D HN 0.188 nan 8.370 nan 0.000 0.528 83 L N -1.102 120.198 121.223 0.128 0.000 2.439 83 L HA 0.596 4.937 4.340 0.001 0.000 0.269 83 L C 0.731 177.630 176.870 0.049 0.000 1.179 83 L CA 0.239 55.145 54.840 0.108 0.000 0.828 83 L CB 0.936 43.028 42.059 0.055 0.000 1.106 83 L HN 0.033 nan 8.230 nan 0.000 0.467 84 G N 1.397 110.222 108.800 0.041 0.000 2.403 84 G HA2 0.353 4.314 3.960 0.001 0.000 0.223 84 G HA3 0.353 4.314 3.960 0.001 0.000 0.223 84 G C -1.630 173.234 174.900 -0.059 0.000 1.287 84 G CA -0.260 44.809 45.100 -0.052 0.000 0.982 84 G HN 0.807 nan 8.290 nan 0.000 0.471 85 V N 0.704 120.512 119.914 -0.177 0.000 2.577 85 V HA 0.602 4.722 4.120 0.001 0.000 0.303 85 V C -1.412 174.482 176.094 -0.332 0.000 1.042 85 V CA -0.690 61.485 62.300 -0.208 0.000 0.872 85 V CB 1.377 33.034 31.823 -0.277 0.000 0.998 85 V HN 0.614 nan 8.190 nan 0.000 0.423 86 Y N 4.119 124.324 120.300 -0.157 0.000 2.328 86 Y HA 0.671 5.222 4.550 0.001 0.000 0.337 86 Y C -0.406 175.548 175.900 0.091 0.000 1.008 86 Y CA -0.576 57.562 58.100 0.063 0.000 1.129 86 Y CB 1.267 39.791 38.460 0.108 0.000 1.185 86 Y HN 0.545 nan 8.280 nan 0.000 0.476 87 Y N 1.737 122.359 120.300 0.536 0.000 2.446 87 Y HA 0.557 5.107 4.550 0.001 0.000 0.345 87 Y C 0.086 176.206 175.900 0.366 0.000 0.984 87 Y CA -1.431 56.917 58.100 0.414 0.000 1.058 87 Y CB 1.340 39.969 38.460 0.282 0.000 1.220 87 Y HN 0.702 nan 8.280 nan 0.000 0.455 88 c N 1.401 120.079 118.600 0.130 0.000 2.365 88 c HA 0.848 5.418 4.570 0.001 0.000 0.349 88 c C -0.769 173.343 174.090 0.037 0.000 1.191 88 c CA -1.196 54.863 56.329 -0.450 0.000 2.114 88 c CB 0.362 42.183 42.510 -1.149 0.000 2.367 88 c HN 0.787 nan 8.230 nan 0.000 0.530 89 F N 2.536 122.356 119.950 -0.218 0.000 2.578 89 F HA 0.651 5.179 4.527 0.000 0.000 0.311 89 F C -0.750 174.874 175.800 -0.293 0.000 1.094 89 F CA -0.359 57.463 58.000 -0.295 0.000 0.923 89 F CB 1.860 40.649 39.000 -0.351 0.000 1.230 89 F HN 0.876 nan 8.300 nan 0.000 0.450 90 Q N 4.324 123.400 119.800 -1.207 0.000 2.377 90 Q HA 0.821 5.161 4.340 0.001 0.000 0.271 90 Q C -1.373 173.856 176.000 -1.286 0.000 1.077 90 Q CA -0.467 54.783 55.803 -0.922 0.000 0.820 90 Q CB 2.078 30.514 28.738 -0.504 0.000 1.347 90 Q HN 0.841 nan 8.270 nan 0.000 0.444 91 A N 1.093 123.525 122.820 -0.646 0.000 2.596 91 A HA 0.247 4.568 4.320 0.001 0.000 0.276 91 A C 0.647 178.126 177.584 -0.175 0.000 0.962 91 A CA 0.142 51.924 52.037 -0.425 0.000 1.010 91 A CB -0.164 18.666 19.000 -0.284 0.000 1.220 91 A HN 0.860 nan 8.150 nan 0.000 0.549 92 S N 0.025 115.592 115.700 -0.222 0.000 2.650 92 S HA 0.206 4.676 4.470 0.001 0.000 0.219 92 S C 0.435 174.657 174.600 -0.630 0.000 0.960 92 S CA 0.132 58.139 58.200 -0.321 0.000 0.925 92 S CB -0.295 62.664 63.200 -0.402 0.000 0.775 92 S HN 0.522 nan 8.310 nan 0.000 0.525 93 H N -1.489 117.537 119.070 -0.074 0.000 3.016 93 H HA 0.583 5.139 4.556 0.001 0.000 0.362 93 H C 1.124 176.409 175.328 -0.070 0.000 1.233 93 H CA -0.443 55.568 56.048 -0.061 0.000 1.124 93 H CB 1.357 31.079 29.762 -0.065 0.000 1.850 93 H HN 0.104 nan 8.280 nan 0.000 0.549 94 A N 2.548 125.426 122.820 0.095 0.000 1.859 94 A HA -0.121 4.200 4.320 0.001 0.000 0.218 94 A C -1.230 176.359 177.584 0.008 0.000 1.242 94 A CA 1.569 53.625 52.037 0.032 0.000 0.661 94 A CB -1.972 17.044 19.000 0.026 0.000 0.842 94 A HN 0.469 nan 8.150 nan 0.000 0.455 95 P HA 0.214 nan 4.420 nan 0.000 0.273 95 P C -0.632 176.648 177.300 -0.033 0.000 1.319 95 P CA -0.279 62.818 63.100 -0.005 0.000 0.885 95 P CB 0.335 32.032 31.700 -0.005 0.000 1.015 96 R N 2.138 122.620 120.500 -0.029 0.000 2.537 96 R HA 0.350 4.691 4.340 0.001 0.000 0.280 96 R C 0.808 177.070 176.300 -0.063 0.000 1.058 96 R CA 0.266 56.309 56.100 -0.095 0.000 1.057 96 R CB -0.467 29.916 30.300 0.138 0.000 0.973 96 R HN 0.419 nan 8.270 nan 0.000 0.438 97 T N -0.903 113.492 114.554 -0.264 0.000 2.903 97 T HA 0.704 5.054 4.350 0.001 0.000 0.299 97 T C -0.499 174.113 174.700 -0.148 0.000 1.093 97 T CA -0.719 61.317 62.100 -0.107 0.000 1.002 97 T CB 1.204 70.034 68.868 -0.063 0.000 1.127 97 T HN 0.248 nan 8.240 nan 0.000 0.488 98 F N 0.276 120.326 119.950 0.168 0.000 2.523 98 F HA 0.733 5.260 4.527 0.001 0.000 0.329 98 F C 1.211 177.082 175.800 0.119 0.000 1.061 98 F CA -0.487 57.618 58.000 0.175 0.000 0.967 98 F CB 1.780 40.820 39.000 0.066 0.000 1.218 98 F HN 1.019 nan 8.300 nan 0.000 0.480 99 G N -0.090 108.928 108.800 0.362 0.000 2.537 99 G HA2 0.391 4.351 3.960 0.001 0.000 0.273 99 G HA3 0.391 4.351 3.960 0.001 0.000 0.273 99 G C 0.961 176.058 174.900 0.327 0.000 1.189 99 G CA -0.260 44.994 45.100 0.258 0.000 0.881 99 G HN 0.925 nan 8.290 nan 0.000 0.535 100 G N -0.895 108.044 108.800 0.231 0.000 2.479 100 G HA2 0.399 4.359 3.960 0.001 0.000 0.220 100 G HA3 0.399 4.359 3.960 0.001 0.000 0.220 100 G C 1.049 176.086 174.900 0.228 0.000 1.115 100 G CA 1.097 46.325 45.100 0.212 0.000 0.757 100 G HN 2.064 nan 8.290 nan 0.000 0.560 101 G N -2.320 106.590 108.800 0.183 0.000 2.788 101 G HA2 0.209 4.170 3.960 0.001 0.000 0.686 101 G HA3 0.209 4.170 3.960 0.001 0.000 0.686 101 G C -0.594 174.292 174.900 -0.024 0.000 1.147 101 G CA -0.343 44.696 45.100 -0.101 0.000 0.755 101 G HN 0.665 nan 8.290 nan 0.000 0.634 102 T N 2.079 116.622 114.554 -0.018 0.000 2.847 102 T HA 0.537 4.888 4.350 0.001 0.000 0.291 102 T C 0.090 174.831 174.700 0.068 0.000 0.998 102 T CA -0.595 61.543 62.100 0.064 0.000 0.967 102 T CB 1.642 70.584 68.868 0.124 0.000 0.954 102 T HN 0.724 nan 8.240 nan 0.000 0.441 103 K N 3.203 123.632 120.400 0.048 0.000 2.258 103 K HA 0.532 4.852 4.320 0.001 0.000 0.284 103 K C -1.057 175.602 176.600 0.099 0.000 1.051 103 K CA -0.891 55.434 56.287 0.063 0.000 0.923 103 K CB 0.380 32.905 32.500 0.042 0.000 1.046 103 K HN 0.460 nan 8.250 nan 0.000 0.474 104 L N 3.737 125.045 121.223 0.142 0.000 2.305 104 L HA 0.459 4.799 4.340 0.001 0.000 0.284 104 L C -1.058 175.890 176.870 0.129 0.000 1.013 104 L CA -0.153 54.773 54.840 0.142 0.000 0.819 104 L CB 1.385 43.576 42.059 0.219 0.000 1.227 104 L HN 0.658 nan 8.230 nan 0.000 0.417 105 E N 4.764 125.037 120.200 0.121 0.000 2.202 105 E HA 0.530 4.881 4.350 0.001 0.000 0.272 105 E C -0.973 175.706 176.600 0.131 0.000 0.951 105 E CA -0.440 56.050 56.400 0.149 0.000 0.813 105 E CB 1.851 31.666 29.700 0.191 0.000 1.151 105 E HN 0.359 nan 8.360 nan 0.000 0.398 106 I N 2.458 123.105 120.570 0.128 0.000 2.330 106 I HA 0.215 4.386 4.170 0.001 0.000 0.289 106 I C 0.191 176.358 176.117 0.083 0.000 1.001 106 I CA -0.627 60.717 61.300 0.072 0.000 1.193 106 I CB 0.748 38.756 38.000 0.013 0.000 1.345 106 I HN 0.332 nan 8.210 nan 0.000 0.461 107 K N 7.159 127.605 120.400 0.076 0.000 2.326 107 K HA 0.403 4.723 4.320 0.001 0.000 0.275 107 K C 0.249 176.752 176.600 -0.161 0.000 1.018 107 K CA -0.263 56.071 56.287 0.078 0.000 0.962 107 K CB 1.273 33.838 32.500 0.109 0.000 0.953 107 K HN 0.670 nan 8.250 nan 0.000 0.475 108 R N -0.007 120.222 120.500 -0.452 0.000 2.781 108 R HA 0.608 4.949 4.340 0.001 0.000 0.268 108 R C -1.327 174.782 176.300 -0.318 0.000 1.047 108 R CA -1.042 54.792 56.100 -0.443 0.000 0.925 108 R CB 0.759 30.709 30.300 -0.584 0.000 1.246 108 R HN 0.499 nan 8.270 nan 0.000 0.456 109 A N 0.819 123.539 122.820 -0.165 0.000 2.386 109 A HA 0.221 4.542 4.320 0.001 0.000 0.248 109 A C -0.388 177.242 177.584 0.077 0.000 1.082 109 A CA -0.374 51.655 52.037 -0.013 0.000 0.789 109 A CB 0.003 19.001 19.000 -0.003 0.000 1.025 109 A HN 0.687 nan 8.150 nan 0.000 0.490 110 D N 0.362 120.876 120.400 0.191 0.000 2.423 110 D HA 0.385 5.025 4.640 0.001 0.000 0.238 110 D C 0.058 176.484 176.300 0.210 0.000 1.142 110 D CA 1.322 55.491 54.000 0.281 0.000 0.884 110 D CB 0.943 41.861 40.800 0.197 0.000 1.199 110 D HN 0.688 nan 8.370 nan 0.000 0.438 111 A N 0.958 123.941 122.820 0.271 0.000 2.398 111 A HA 0.610 4.930 4.320 0.001 0.000 0.301 111 A C -0.471 177.264 177.584 0.251 0.000 1.041 111 A CA -0.705 51.462 52.037 0.217 0.000 0.711 111 A CB 1.596 20.720 19.000 0.206 0.000 1.240 111 A HN 0.557 nan 8.150 nan 0.000 0.420 112 A N 3.814 126.739 122.820 0.174 0.000 2.340 112 A HA 0.767 5.087 4.320 0.001 0.000 0.268 112 A C -2.257 175.440 177.584 0.187 0.000 1.100 112 A CA -1.394 50.731 52.037 0.146 0.000 0.803 112 A CB -0.164 18.884 19.000 0.080 0.000 1.043 112 A HN 0.615 nan 8.150 nan 0.000 0.488 113 P HA 0.195 nan 4.420 nan 0.000 0.278 113 P C -0.519 176.859 177.300 0.130 0.000 1.238 113 P CA -0.022 63.209 63.100 0.219 0.000 0.794 113 P CB 0.791 32.540 31.700 0.082 0.000 0.955 114 T N 2.221 116.867 114.554 0.154 0.000 2.997 114 T HA 0.231 4.582 4.350 0.001 0.000 0.311 114 T C 0.370 175.141 174.700 0.119 0.000 1.079 114 T CA -0.252 61.914 62.100 0.111 0.000 0.982 114 T CB -0.392 68.542 68.868 0.110 0.000 1.032 114 T HN 0.093 nan 8.240 nan 0.000 0.581 115 V N 3.376 123.330 119.914 0.066 0.000 2.686 115 V HA 0.465 4.585 4.120 0.001 0.000 0.295 115 V C 0.432 176.544 176.094 0.030 0.000 1.055 115 V CA -0.310 62.016 62.300 0.043 0.000 1.050 115 V CB 1.319 33.120 31.823 -0.036 0.000 0.984 115 V HN 0.828 nan 8.190 nan 0.000 0.482 116 S N 4.352 120.077 115.700 0.042 0.000 2.614 116 S HA 0.570 5.040 4.470 0.001 0.000 0.275 116 S C -0.704 173.785 174.600 -0.184 0.000 1.161 116 S CA -0.401 57.749 58.200 -0.084 0.000 0.969 116 S CB 1.704 64.907 63.200 0.005 0.000 1.059 116 S HN 0.682 nan 8.310 nan 0.000 0.482 117 I N 2.871 123.259 120.570 -0.302 0.000 2.525 117 I HA 0.693 4.863 4.170 0.001 0.000 0.301 117 I C -1.785 174.074 176.117 -0.431 0.000 0.992 117 I CA -0.978 60.240 61.300 -0.138 0.000 1.162 117 I CB 0.816 38.877 38.000 0.102 0.000 1.332 117 I HN 0.565 nan 8.210 nan 0.000 0.458 118 F N 7.149 127.083 119.950 -0.027 0.000 2.539 118 F HA 0.522 5.050 4.527 0.001 0.000 0.318 118 F C -2.236 173.405 175.800 -0.266 0.000 1.135 118 F CA -2.059 55.836 58.000 -0.175 0.000 0.915 118 F CB 1.624 40.501 39.000 -0.205 0.000 1.176 118 F HN 0.263 nan 8.300 nan 0.000 0.440 119 P HA 0.209 nan 4.420 nan 0.000 0.276 119 P C -2.644 174.480 177.300 -0.294 0.000 1.244 119 P CA -1.450 61.246 63.100 -0.673 0.000 0.801 119 P CB 0.497 31.524 31.700 -1.121 0.000 1.006 120 P HA 0.002 nan 4.420 nan 0.000 0.269 120 P C 0.072 177.249 177.300 -0.205 0.000 1.215 120 P CA 0.173 63.099 63.100 -0.290 0.000 0.780 120 P CB 0.257 31.667 31.700 -0.484 0.000 0.898 121 S N 0.564 116.171 115.700 -0.155 0.000 2.603 121 S HA 0.144 4.614 4.470 0.001 0.000 0.268 121 S C 1.439 175.983 174.600 -0.093 0.000 1.317 121 S CA -0.500 57.638 58.200 -0.104 0.000 1.012 121 S CB 0.322 63.472 63.200 -0.084 0.000 0.926 121 S HN 0.429 nan 8.310 nan 0.000 0.539 122 S N 1.572 117.236 115.700 -0.060 0.000 2.368 122 S HA -0.160 4.311 4.470 0.001 0.000 0.225 122 S C 1.699 176.275 174.600 -0.042 0.000 1.030 122 S CA 1.659 59.836 58.200 -0.040 0.000 0.999 122 S CB -0.611 62.577 63.200 -0.021 0.000 0.844 122 S HN 0.851 nan 8.310 nan 0.000 0.459 123 E N 1.419 121.594 120.200 -0.043 0.000 2.070 123 E HA -0.249 4.101 4.350 0.001 0.000 0.197 123 E C 2.241 178.812 176.600 -0.048 0.000 1.004 123 E CA 1.441 57.818 56.400 -0.039 0.000 0.805 123 E CB -0.244 29.434 29.700 -0.038 0.000 0.744 123 E HN 0.573 nan 8.360 nan 0.000 0.451 124 Q N 0.463 120.223 119.800 -0.068 0.000 2.084 124 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 124 Q C 2.186 178.137 176.000 -0.082 0.000 0.978 124 Q CA 1.139 56.893 55.803 -0.081 0.000 0.844 124 Q CB -0.076 28.594 28.738 -0.112 0.000 0.898 124 Q HN 0.311 nan 8.270 nan 0.000 0.426 125 L N 0.107 121.276 121.223 -0.090 0.000 2.127 125 L HA -0.187 4.153 4.340 0.001 0.000 0.211 125 L C 2.373 179.225 176.870 -0.030 0.000 1.089 125 L CA 1.533 56.332 54.840 -0.070 0.000 0.757 125 L CB -0.526 41.501 42.059 -0.054 0.000 0.899 125 L HN 0.306 nan 8.230 nan 0.000 0.434 126 T N -1.694 112.844 114.554 -0.027 0.000 2.867 126 T HA -0.123 4.228 4.350 0.001 0.000 0.268 126 T C 1.850 176.540 174.700 -0.016 0.000 1.057 126 T CA 1.409 63.500 62.100 -0.015 0.000 1.136 126 T CB -0.089 68.770 68.868 -0.015 0.000 0.874 126 T HN 0.223 nan 8.240 nan 0.000 0.466 127 S N 0.089 115.774 115.700 -0.025 0.000 2.593 127 S HA 0.379 4.849 4.470 0.001 0.000 0.217 127 S C 1.617 176.204 174.600 -0.021 0.000 0.966 127 S CA 0.372 58.559 58.200 -0.022 0.000 0.914 127 S CB -0.036 63.148 63.200 -0.028 0.000 0.776 127 S HN 0.771 nan 8.310 nan 0.000 0.523 128 G N 0.811 109.600 108.800 -0.020 0.000 2.132 128 G HA2 -0.090 3.871 3.960 0.001 0.000 0.228 128 G HA3 -0.090 3.871 3.960 0.001 0.000 0.228 128 G C 0.102 174.988 174.900 -0.024 0.000 1.000 128 G CA -0.285 44.807 45.100 -0.012 0.000 0.693 128 G HN 0.842 nan 8.290 nan 0.000 0.515 129 G N -1.382 107.387 108.800 -0.051 0.000 2.574 129 G HA2 0.934 4.895 3.960 0.001 0.000 0.299 129 G HA3 0.934 4.895 3.960 0.001 0.000 0.299 129 G C -0.572 174.243 174.900 -0.143 0.000 1.298 129 G CA -0.083 44.971 45.100 -0.076 0.000 0.952 129 G HN 1.728 nan 8.290 nan 0.000 0.477 130 A N 0.586 123.296 122.820 -0.183 0.000 2.599 130 A HA 0.702 5.022 4.320 0.001 0.000 0.281 130 A C -0.384 177.018 177.584 -0.303 0.000 1.137 130 A CA -0.413 51.415 52.037 -0.348 0.000 0.767 130 A CB 1.127 19.802 19.000 -0.540 0.000 1.266 130 A HN 0.698 nan 8.150 nan 0.000 0.420 131 S N 1.150 116.685 115.700 -0.274 0.000 2.433 131 S HA 0.518 4.989 4.470 0.001 0.000 0.310 131 S C -0.126 174.328 174.600 -0.243 0.000 1.097 131 S CA -0.379 57.681 58.200 -0.233 0.000 1.103 131 S CB 1.162 64.263 63.200 -0.164 0.000 0.992 131 S HN 0.602 nan 8.310 nan 0.000 0.469 132 V N 4.880 124.630 119.914 -0.272 0.000 2.370 132 V HA 0.421 4.542 4.120 0.001 0.000 0.279 132 V C -0.063 175.983 176.094 -0.079 0.000 1.029 132 V CA -0.608 61.596 62.300 -0.160 0.000 0.870 132 V CB 1.287 33.013 31.823 -0.161 0.000 0.984 132 V HN 0.614 nan 8.190 nan 0.000 0.451 133 V N 4.173 124.125 119.914 0.064 0.000 2.483 133 V HA 0.485 4.606 4.120 0.001 0.000 0.295 133 V C -0.129 176.069 176.094 0.174 0.000 1.035 133 V CA -0.448 61.882 62.300 0.050 0.000 0.896 133 V CB 1.795 33.487 31.823 -0.219 0.000 0.986 133 V HN 1.005 nan 8.190 nan 0.000 0.447 134 c N 6.104 124.805 118.600 0.168 0.000 2.482 134 c HA 0.760 5.331 4.570 0.001 0.000 0.317 134 c C -1.046 173.062 174.090 0.031 0.000 1.197 134 c CA -0.636 55.738 56.329 0.074 0.000 1.432 134 c CB 0.316 42.819 42.510 -0.011 0.000 2.062 134 c HN 0.663 nan 8.230 nan 0.000 0.471 135 F N 5.568 125.653 119.950 0.226 0.000 2.436 135 F HA 0.674 5.201 4.527 0.001 0.000 0.340 135 F C -0.066 175.795 175.800 0.101 0.000 1.113 135 F CA -1.183 56.911 58.000 0.157 0.000 1.022 135 F CB 1.456 40.583 39.000 0.211 0.000 1.128 135 F HN 0.284 nan 8.300 nan 0.000 0.466 136 L N 4.751 126.154 121.223 0.300 0.000 2.408 136 L HA 0.372 4.713 4.340 0.001 0.000 0.257 136 L C -0.363 176.743 176.870 0.393 0.000 1.053 136 L CA -0.253 54.724 54.840 0.228 0.000 0.922 136 L CB 0.061 42.142 42.059 0.037 0.000 1.261 136 L HN 0.408 nan 8.230 nan 0.000 0.458 137 N N 1.669 120.552 118.700 0.305 0.000 2.509 137 N HA 0.247 4.987 4.740 0.001 0.000 0.287 137 N C -0.112 175.543 175.510 0.243 0.000 1.121 137 N CA -0.602 52.584 53.050 0.225 0.000 0.977 137 N CB 0.804 39.361 38.487 0.116 0.000 1.167 137 N HN 0.346 nan 8.380 nan 0.000 0.476 138 N N -0.013 118.752 118.700 0.109 0.000 2.629 138 N HA -0.223 4.517 4.740 0.001 0.000 0.278 138 N C -1.194 174.425 175.510 0.181 0.000 1.102 138 N CA 0.706 53.793 53.050 0.061 0.000 0.759 138 N CB -1.318 37.200 38.487 0.052 0.000 0.911 138 N HN 0.461 nan 8.380 nan 0.000 0.553 139 F N -1.376 118.687 119.950 0.187 0.000 2.679 139 F HA 0.883 5.410 4.527 0.001 0.000 0.341 139 F C -0.548 175.464 175.800 0.352 0.000 1.095 139 F CA -1.488 56.640 58.000 0.213 0.000 1.004 139 F CB 1.348 40.447 39.000 0.165 0.000 1.388 139 F HN 0.039 nan 8.300 nan 0.000 0.505 140 Y N 1.037 121.616 120.300 0.465 0.000 2.457 140 Y HA 0.446 4.997 4.550 0.001 0.000 0.322 140 Y C -3.079 172.997 175.900 0.294 0.000 1.218 140 Y CA -1.820 56.490 58.100 0.349 0.000 1.116 140 Y CB 1.918 40.504 38.460 0.210 0.000 1.335 140 Y HN 0.573 nan 8.280 nan 0.000 0.452 141 P HA 0.164 nan 4.420 nan 0.000 0.279 141 P C -0.065 177.153 177.300 -0.138 0.000 1.282 141 P CA -0.231 62.424 63.100 -0.742 0.000 0.788 141 P CB 1.411 32.744 31.700 -0.613 0.000 1.139 142 K N -0.379 119.789 120.400 -0.386 0.000 2.147 142 K HA -0.123 4.198 4.320 0.001 0.000 0.205 142 K C -0.263 176.384 176.600 0.077 0.000 1.049 142 K CA 1.184 57.328 56.287 -0.239 0.000 0.936 142 K CB -0.604 31.394 32.500 -0.837 0.000 0.722 142 K HN 0.395 nan 8.250 nan 0.000 0.446 143 D N 1.228 121.588 120.400 -0.067 0.000 2.357 143 D HA 0.090 4.730 4.640 0.001 0.000 0.265 143 D C -0.512 175.799 176.300 0.019 0.000 1.334 143 D CA 0.589 54.572 54.000 -0.028 0.000 0.984 143 D CB 0.247 41.004 40.800 -0.072 0.000 1.077 143 D HN 0.198 nan 8.370 nan 0.000 0.514 144 I N 1.551 122.158 120.570 0.063 0.000 2.752 144 I HA 0.299 4.470 4.170 0.001 0.000 0.295 144 I C -1.332 174.789 176.117 0.005 0.000 1.219 144 I CA -0.820 60.446 61.300 -0.056 0.000 1.030 144 I CB 1.550 39.335 38.000 -0.358 0.000 1.259 144 I HN 0.127 nan 8.210 nan 0.000 0.423 145 N N 5.297 123.969 118.700 -0.045 0.000 2.443 145 N HA 0.575 5.316 4.740 0.001 0.000 0.293 145 N C -1.548 173.915 175.510 -0.079 0.000 1.159 145 N CA -0.517 52.523 53.050 -0.018 0.000 0.904 145 N CB 2.934 41.412 38.487 -0.014 0.000 1.214 145 N HN 0.297 nan 8.380 nan 0.000 0.513 146 V N 1.328 121.205 119.914 -0.062 0.000 2.612 146 V HA 0.327 4.448 4.120 0.001 0.000 0.301 146 V C -1.297 174.733 176.094 -0.107 0.000 1.059 146 V CA -0.592 61.624 62.300 -0.141 0.000 0.886 146 V CB 1.607 33.322 31.823 -0.180 0.000 1.007 146 V HN 0.488 nan 8.190 nan 0.000 0.426 147 K N 5.045 125.347 120.400 -0.163 0.000 2.270 147 K HA 0.471 4.792 4.320 0.001 0.000 0.255 147 K C -1.495 175.010 176.600 -0.158 0.000 0.936 147 K CA -0.283 55.958 56.287 -0.077 0.000 0.809 147 K CB 2.044 34.519 32.500 -0.041 0.000 1.131 147 K HN 0.731 nan 8.250 nan 0.000 0.427 148 W N 2.478 123.770 121.300 -0.013 0.000 2.391 148 W HA 0.356 5.017 4.660 0.001 0.000 0.311 148 W C 0.227 176.721 176.519 -0.041 0.000 1.087 148 W CA -0.526 56.813 57.345 -0.009 0.000 1.209 148 W CB 1.206 30.675 29.460 0.016 0.000 1.273 148 W HN 0.161 nan 8.180 nan 0.000 0.482 149 K N 4.823 125.327 120.400 0.173 0.000 2.507 149 K HA 0.440 4.760 4.320 0.001 0.000 0.253 149 K C -0.710 175.841 176.600 -0.082 0.000 0.969 149 K CA -0.581 55.719 56.287 0.022 0.000 0.908 149 K CB 1.368 33.846 32.500 -0.036 0.000 1.127 149 K HN 0.357 nan 8.250 nan 0.000 0.437 150 I N 2.688 123.144 120.570 -0.190 0.000 2.365 150 I HA 0.048 4.218 4.170 0.001 0.000 0.291 150 I C -0.116 175.766 176.117 -0.392 0.000 1.004 150 I CA -0.250 60.752 61.300 -0.497 0.000 1.311 150 I CB 1.011 38.642 38.000 -0.615 0.000 1.401 150 I HN 0.656 nan 8.210 nan 0.000 0.491 151 D N 5.606 125.764 120.400 -0.404 0.000 2.735 151 D HA -0.176 4.465 4.640 0.001 0.000 0.235 151 D C 1.163 177.391 176.300 -0.120 0.000 1.175 151 D CA 1.454 55.348 54.000 -0.176 0.000 0.683 151 D CB -0.849 39.972 40.800 0.036 0.000 1.008 151 D HN 1.081 nan 8.370 nan 0.000 0.416 152 G N -0.969 107.752 108.800 -0.133 0.000 2.244 152 G HA2 -0.391 3.569 3.960 0.001 0.000 0.274 152 G HA3 -0.391 3.569 3.960 0.001 0.000 0.274 152 G C 1.060 175.919 174.900 -0.068 0.000 1.002 152 G CA 1.329 46.376 45.100 -0.089 0.000 0.740 152 G HN 0.631 nan 8.290 nan 0.000 0.516 153 S N -1.197 114.458 115.700 -0.074 0.000 4.696 153 S HA 0.104 4.574 4.470 0.001 0.000 0.185 153 S C 0.323 174.893 174.600 -0.051 0.000 1.139 153 S CA 0.033 58.203 58.200 -0.051 0.000 1.227 153 S CB 0.098 63.277 63.200 -0.036 0.000 1.682 153 S HN 0.491 nan 8.310 nan 0.000 0.551 154 E N 2.861 123.019 120.200 -0.070 0.000 2.918 154 E HA -0.080 4.271 4.350 0.001 0.000 0.232 154 E C -0.416 176.158 176.600 -0.042 0.000 1.073 154 E CA 0.443 56.801 56.400 -0.070 0.000 0.949 154 E CB -0.015 29.602 29.700 -0.138 0.000 0.937 154 E HN 0.188 nan 8.360 nan 0.000 0.536 155 R N 3.616 124.111 120.500 -0.009 0.000 2.429 155 R HA 0.036 4.376 4.340 0.001 0.000 0.302 155 R C 0.313 176.639 176.300 0.043 0.000 1.268 155 R CA -0.282 55.835 56.100 0.027 0.000 1.090 155 R CB 0.281 30.595 30.300 0.024 0.000 1.102 155 R HN 0.385 nan 8.270 nan 0.000 0.522 156 Q N 1.437 121.275 119.800 0.064 0.000 2.392 156 Q HA 0.026 4.367 4.340 0.001 0.000 0.262 156 Q C 0.415 176.462 176.000 0.079 0.000 1.003 156 Q CA 0.563 56.394 55.803 0.047 0.000 0.888 156 Q CB 0.862 29.611 28.738 0.017 0.000 1.260 156 Q HN 0.495 nan 8.270 nan 0.000 0.435 157 N N 0.094 118.820 118.700 0.044 0.000 2.143 157 N HA 0.083 4.823 4.740 0.001 0.000 0.222 157 N C 0.238 175.769 175.510 0.035 0.000 1.264 157 N CA 0.162 53.246 53.050 0.057 0.000 0.897 157 N CB 0.947 39.463 38.487 0.048 0.000 1.092 157 N HN 0.532 nan 8.380 nan 0.000 0.516 158 G N 1.815 110.614 108.800 -0.002 0.000 3.541 158 G HA2 0.326 4.287 3.960 0.001 0.000 0.253 158 G HA3 0.326 4.287 3.960 0.001 0.000 0.253 158 G C 0.428 175.299 174.900 -0.048 0.000 1.017 158 G CA -0.139 44.950 45.100 -0.018 0.000 1.832 158 G HN 0.057 nan 8.290 nan 0.000 0.649 159 V N -1.020 118.889 119.914 -0.009 0.000 2.732 159 V HA 0.812 4.933 4.120 0.001 0.000 0.310 159 V C -0.592 175.527 176.094 0.041 0.000 1.053 159 V CA -1.589 60.705 62.300 -0.010 0.000 0.957 159 V CB 2.112 33.988 31.823 0.089 0.000 1.018 159 V HN 0.087 nan 8.190 nan 0.000 0.452 160 L N 4.187 125.431 121.223 0.035 0.000 2.316 160 L HA 0.643 4.984 4.340 0.001 0.000 0.280 160 L C -0.324 176.589 176.870 0.070 0.000 1.006 160 L CA 0.031 54.906 54.840 0.058 0.000 0.836 160 L CB 1.015 43.094 42.059 0.033 0.000 1.221 160 L HN 0.847 nan 8.230 nan 0.000 0.418 161 N N 2.384 121.135 118.700 0.085 0.000 2.477 161 N HA 0.605 5.346 4.740 0.001 0.000 0.284 161 N C -1.162 174.363 175.510 0.024 0.000 1.182 161 N CA -0.493 52.538 53.050 -0.031 0.000 0.949 161 N CB 2.007 40.400 38.487 -0.157 0.000 1.204 161 N HN 0.494 nan 8.380 nan 0.000 0.526 162 S N -0.034 115.578 115.700 -0.146 0.000 2.543 162 S HA 0.517 4.987 4.470 0.001 0.000 0.273 162 S C -2.014 172.608 174.600 0.038 0.000 1.152 162 S CA -0.741 57.526 58.200 0.112 0.000 0.910 162 S CB 0.641 63.907 63.200 0.111 0.000 1.105 162 S HN 0.430 nan 8.310 nan 0.000 0.465 163 W N 3.295 124.672 121.300 0.129 0.000 2.702 163 W HA 0.376 5.036 4.660 0.001 0.000 0.331 163 W C 0.387 176.982 176.519 0.126 0.000 1.049 163 W CA -0.827 56.610 57.345 0.152 0.000 1.230 163 W CB 1.976 31.525 29.460 0.148 0.000 1.408 163 W HN 0.787 nan 8.180 nan 0.000 0.492 164 T N -1.299 113.451 114.554 0.326 0.000 2.847 164 T HA 0.165 4.515 4.350 0.001 0.000 0.279 164 T C -0.315 174.533 174.700 0.247 0.000 0.984 164 T CA -0.468 61.750 62.100 0.195 0.000 0.988 164 T CB 1.938 70.854 68.868 0.079 0.000 1.040 164 T HN 0.241 nan 8.240 nan 0.000 0.528 165 D N -0.458 120.024 120.400 0.137 0.000 2.354 165 D HA 0.131 4.771 4.640 0.001 0.000 0.247 165 D C 0.116 176.339 176.300 -0.128 0.000 1.138 165 D CA -0.433 53.644 54.000 0.128 0.000 0.958 165 D CB 0.782 41.631 40.800 0.081 0.000 1.144 165 D HN 0.658 nan 8.370 nan 0.000 0.458 166 Q N 1.040 120.604 119.800 -0.393 0.000 2.304 166 Q HA -0.061 4.280 4.340 0.001 0.000 0.315 166 Q C -0.862 174.937 176.000 -0.335 0.000 1.075 166 Q CA 0.224 55.574 55.803 -0.756 0.000 0.988 166 Q CB 0.387 28.797 28.738 -0.545 0.000 1.146 166 Q HN 0.427 nan 8.270 nan 0.000 0.383 167 D N 1.346 121.558 120.400 -0.313 0.000 2.312 167 D HA 0.025 4.666 4.640 0.001 0.000 0.252 167 D C 0.799 177.023 176.300 -0.126 0.000 1.150 167 D CA 0.289 54.187 54.000 -0.170 0.000 0.870 167 D CB 1.001 41.714 40.800 -0.145 0.000 1.153 167 D HN 0.544 nan 8.370 nan 0.000 0.457 168 S N 3.370 119.021 115.700 -0.081 0.000 2.442 168 S HA -0.187 4.283 4.470 0.001 0.000 0.236 168 S C 1.393 175.964 174.600 -0.048 0.000 1.007 168 S CA 0.729 58.898 58.200 -0.053 0.000 0.965 168 S CB -0.171 63.011 63.200 -0.029 0.000 0.773 168 S HN 0.523 nan 8.310 nan 0.000 0.504 169 K N 1.746 122.114 120.400 -0.054 0.000 1.995 169 K HA -0.030 4.291 4.320 0.001 0.000 0.207 169 K C 1.504 178.072 176.600 -0.053 0.000 1.041 169 K CA 1.628 57.888 56.287 -0.045 0.000 0.942 169 K CB -0.313 32.163 32.500 -0.040 0.000 0.731 169 K HN 0.650 nan 8.250 nan 0.000 0.439 170 D N -1.356 119.004 120.400 -0.066 0.000 2.398 170 D HA 0.110 4.750 4.640 0.001 0.000 0.210 170 D C -0.082 176.158 176.300 -0.101 0.000 1.094 170 D CA -0.148 53.809 54.000 -0.071 0.000 0.839 170 D CB 0.846 41.614 40.800 -0.053 0.000 0.963 170 D HN -0.088 nan 8.370 nan 0.000 0.506 171 S N -0.942 114.686 115.700 -0.121 0.000 3.382 171 S HA -0.212 4.258 4.470 0.001 0.000 0.293 171 S C 0.694 175.196 174.600 -0.164 0.000 1.262 171 S CA 1.088 59.196 58.200 -0.153 0.000 0.969 171 S CB -2.413 60.696 63.200 -0.152 0.000 1.136 171 S HN 0.829 nan 8.310 nan 0.000 0.635 172 T N -1.456 113.003 114.554 -0.158 0.000 2.852 172 T HA 0.733 5.083 4.350 0.001 0.000 0.281 172 T C -0.154 174.323 174.700 -0.372 0.000 0.993 172 T CA -0.454 61.585 62.100 -0.102 0.000 0.933 172 T CB 0.846 69.688 68.868 -0.044 0.000 1.187 172 T HN 0.184 nan 8.240 nan 0.000 0.559 173 Y N -1.114 118.981 120.300 -0.341 0.000 2.598 173 Y HA 0.657 5.208 4.550 0.001 0.000 0.340 173 Y C 0.277 175.754 175.900 -0.704 0.000 1.038 173 Y CA -0.800 57.005 58.100 -0.493 0.000 1.100 173 Y CB 2.729 40.846 38.460 -0.570 0.000 1.281 173 Y HN 0.784 nan 8.280 nan 0.000 0.488 174 S N 2.062 117.670 115.700 -0.153 0.000 2.536 174 S HA 0.762 5.233 4.470 0.001 0.000 0.271 174 S C -1.227 173.464 174.600 0.151 0.000 1.134 174 S CA -0.912 57.299 58.200 0.018 0.000 0.897 174 S CB 1.557 64.756 63.200 -0.002 0.000 1.094 174 S HN 0.609 nan 8.310 nan 0.000 0.473 175 M N 0.579 120.301 119.600 0.203 0.000 2.569 175 M HA 0.848 5.328 4.480 0.001 0.000 0.279 175 M C -1.183 175.138 176.300 0.034 0.000 1.253 175 M CA -0.619 54.640 55.300 -0.069 0.000 0.867 175 M CB 2.276 34.521 32.600 -0.592 0.000 1.727 175 M HN 0.500 nan 8.290 nan 0.000 0.467 176 S N 0.682 116.387 115.700 0.007 0.000 2.526 176 S HA 0.770 5.240 4.470 0.001 0.000 0.293 176 S C -0.986 173.657 174.600 0.071 0.000 1.092 176 S CA -0.684 57.650 58.200 0.222 0.000 0.980 176 S CB 1.885 65.344 63.200 0.431 0.000 1.048 176 S HN 0.849 nan 8.310 nan 0.000 0.483 177 S N 1.517 117.306 115.700 0.148 0.000 2.552 177 S HA 0.638 5.108 4.470 0.001 0.000 0.314 177 S C -0.965 173.820 174.600 0.309 0.000 1.099 177 S CA -0.403 57.929 58.200 0.220 0.000 1.070 177 S CB 0.830 64.219 63.200 0.315 0.000 0.998 177 S HN 0.776 nan 8.310 nan 0.000 0.474 178 T N 5.649 120.286 114.554 0.138 0.000 2.788 178 T HA 0.356 4.707 4.350 0.001 0.000 0.296 178 T C -0.629 173.964 174.700 -0.180 0.000 1.009 178 T CA -0.363 61.734 62.100 -0.005 0.000 0.949 178 T CB 0.657 69.515 68.868 -0.016 0.000 0.946 178 T HN 0.555 nan 8.240 nan 0.000 0.453 179 L N 4.689 125.605 121.223 -0.512 0.000 2.281 179 L HA 0.500 4.840 4.340 0.001 0.000 0.285 179 L C -0.140 176.496 176.870 -0.390 0.000 1.074 179 L CA 0.393 54.836 54.840 -0.663 0.000 0.817 179 L CB 0.564 41.803 42.059 -1.367 0.000 1.168 179 L HN 0.501 nan 8.230 nan 0.000 0.434 180 T N 7.380 121.791 114.554 -0.238 0.000 2.772 180 T HA 0.633 4.983 4.350 0.001 0.000 0.288 180 T C -0.337 174.293 174.700 -0.116 0.000 0.994 180 T CA -0.438 61.564 62.100 -0.163 0.000 0.951 180 T CB 0.612 69.413 68.868 -0.111 0.000 0.933 180 T HN 0.636 nan 8.240 nan 0.000 0.447 181 L N 0.459 121.624 121.223 -0.097 0.000 2.322 181 L HA 0.879 5.219 4.340 0.001 0.000 0.252 181 L C 0.251 177.112 176.870 -0.015 0.000 1.055 181 L CA -1.397 53.426 54.840 -0.029 0.000 0.849 181 L CB 1.475 43.549 42.059 0.025 0.000 1.446 181 L HN 0.538 nan 8.230 nan 0.000 0.416 182 T N -2.866 111.705 114.554 0.029 0.000 2.828 182 T HA 0.161 4.511 4.350 0.001 0.000 0.290 182 T C 0.842 175.587 174.700 0.075 0.000 1.019 182 T CA -0.414 61.705 62.100 0.032 0.000 1.031 182 T CB 1.396 70.289 68.868 0.042 0.000 1.001 182 T HN 0.862 nan 8.240 nan 0.000 0.531 183 K N 0.573 121.005 120.400 0.053 0.000 2.097 183 K HA -0.167 4.154 4.320 0.001 0.000 0.206 183 K C 1.236 177.936 176.600 0.167 0.000 1.049 183 K CA 2.008 58.352 56.287 0.095 0.000 0.933 183 K CB -0.462 32.066 32.500 0.046 0.000 0.717 183 K HN 0.729 nan 8.250 nan 0.000 0.442 184 D N 0.330 120.799 120.400 0.114 0.000 2.103 184 D HA -0.117 4.524 4.640 0.001 0.000 0.199 184 D C 1.718 178.097 176.300 0.132 0.000 0.978 184 D CA 0.985 55.047 54.000 0.103 0.000 0.829 184 D CB 0.010 40.849 40.800 0.064 0.000 0.981 184 D HN 0.172 nan 8.370 nan 0.000 0.464 185 E N -0.466 119.823 120.200 0.148 0.000 2.153 185 E HA -0.177 4.174 4.350 0.001 0.000 0.194 185 E C 1.585 178.371 176.600 0.310 0.000 0.988 185 E CA 0.642 57.156 56.400 0.190 0.000 0.811 185 E CB -0.213 29.577 29.700 0.150 0.000 0.746 185 E HN 0.473 nan 8.360 nan 0.000 0.466 186 Y N 0.549 120.951 120.300 0.170 0.000 2.243 186 Y HA -0.046 4.505 4.550 0.001 0.000 0.293 186 Y C 1.982 178.027 175.900 0.241 0.000 1.124 186 Y CA 1.356 59.595 58.100 0.232 0.000 1.159 186 Y CB 0.094 38.604 38.460 0.083 0.000 1.008 186 Y HN -0.066 nan 8.280 nan 0.000 0.527 187 E N 0.522 120.831 120.200 0.182 0.000 2.265 187 E HA -0.146 4.204 4.350 0.001 0.000 0.196 187 E C 1.924 178.512 176.600 -0.020 0.000 0.996 187 E CA 0.708 57.142 56.400 0.056 0.000 0.832 187 E CB -0.151 29.618 29.700 0.114 0.000 0.756 187 E HN 0.332 nan 8.360 nan 0.000 0.491 188 R N -0.495 120.003 120.500 -0.003 0.000 2.313 188 R HA 0.034 4.374 4.340 0.001 0.000 0.199 188 R C -0.040 176.034 176.300 -0.377 0.000 0.958 188 R CA 0.271 56.285 56.100 -0.145 0.000 1.047 188 R CB 0.139 30.362 30.300 -0.127 0.000 0.955 188 R HN 0.191 nan 8.270 nan 0.000 0.481 189 H N -2.637 116.379 119.070 -0.090 0.000 2.908 189 H HA 0.162 4.719 4.556 0.001 0.000 0.350 189 H C -0.263 174.980 175.328 -0.141 0.000 1.217 189 H CA -0.707 55.256 56.048 -0.142 0.000 1.168 189 H CB 1.918 31.548 29.762 -0.221 0.000 1.891 189 H HN -0.093 nan 8.280 nan 0.000 0.566 190 N N -0.883 117.794 118.700 -0.039 0.000 2.663 190 N HA 0.016 4.756 4.740 0.001 0.000 0.250 190 N C -0.559 174.903 175.510 -0.081 0.000 1.043 190 N CA 0.259 53.288 53.050 -0.035 0.000 0.929 190 N CB 0.788 39.250 38.487 -0.041 0.000 1.665 190 N HN 0.257 nan 8.380 nan 0.000 0.484 191 S N -0.081 115.475 115.700 -0.240 0.000 2.508 191 S HA 0.439 4.910 4.470 0.001 0.000 0.284 191 S C -1.507 172.735 174.600 -0.596 0.000 1.192 191 S CA -0.210 57.811 58.200 -0.299 0.000 1.070 191 S CB 0.698 63.780 63.200 -0.197 0.000 1.004 191 S HN 0.250 nan 8.310 nan 0.000 0.493 192 Y N 1.020 121.039 120.300 -0.468 0.000 2.329 192 Y HA 0.384 4.934 4.550 0.001 0.000 0.328 192 Y C 0.395 176.185 175.900 -0.183 0.000 0.992 192 Y CA -0.662 57.246 58.100 -0.319 0.000 1.151 192 Y CB 1.716 39.878 38.460 -0.496 0.000 1.150 192 Y HN 0.476 nan 8.280 nan 0.000 0.450 193 T N 2.009 116.584 114.554 0.035 0.000 2.885 193 T HA 0.427 4.778 4.350 0.001 0.000 0.285 193 T C -1.195 173.394 174.700 -0.185 0.000 1.019 193 T CA -0.597 61.472 62.100 -0.051 0.000 1.010 193 T CB 1.546 70.362 68.868 -0.086 0.000 1.022 193 T HN 0.690 nan 8.240 nan 0.000 0.466 194 c N 3.288 121.674 118.600 -0.356 0.000 2.344 194 c HA 0.508 5.079 4.570 0.001 0.000 0.326 194 c C -0.503 173.349 174.090 -0.396 0.000 1.201 194 c CA -0.503 55.415 56.329 -0.685 0.000 1.410 194 c CB -0.739 41.288 42.510 -0.803 0.000 2.070 194 c HN 0.926 nan 8.230 nan 0.000 0.445 195 E N 3.946 123.936 120.200 -0.350 0.000 2.145 195 E HA 0.564 4.915 4.350 0.001 0.000 0.270 195 E C -0.340 176.136 176.600 -0.206 0.000 0.906 195 E CA -0.207 56.062 56.400 -0.220 0.000 0.761 195 E CB 1.857 31.466 29.700 -0.152 0.000 1.116 195 E HN 0.828 nan 8.360 nan 0.000 0.408 196 A N 3.095 125.809 122.820 -0.176 0.000 2.331 196 A HA 0.621 4.942 4.320 0.001 0.000 0.283 196 A C -0.024 177.483 177.584 -0.128 0.000 1.142 196 A CA -0.171 51.763 52.037 -0.172 0.000 0.812 196 A CB 0.641 19.534 19.000 -0.179 0.000 1.074 196 A HN 0.597 nan 8.150 nan 0.000 0.497 204 P HA 0.572 nan 4.420 nan 0.000 0.276 204 P C -0.836 176.432 177.300 -0.053 0.000 1.261 204 P CA -0.584 62.485 63.100 -0.051 0.000 0.800 204 P CB 0.797 32.462 31.700 -0.059 0.000 1.066 205 I N 1.157 121.685 120.570 -0.069 0.000 2.328 205 I HA 0.201 4.371 4.170 0.001 0.000 0.287 205 I C 0.524 176.589 176.117 -0.087 0.000 1.012 205 I CA -1.053 60.208 61.300 -0.065 0.000 1.195 205 I CB 1.549 39.512 38.000 -0.062 0.000 1.350 205 I HN 0.154 nan 8.210 nan 0.000 0.464 206 V N 4.127 123.996 119.914 -0.075 0.000 2.612 206 V HA 0.716 4.837 4.120 0.001 0.000 0.301 206 V C -0.428 175.617 176.094 -0.081 0.000 1.046 206 V CA -0.431 61.815 62.300 -0.090 0.000 0.946 206 V CB 1.858 33.636 31.823 -0.074 0.000 1.003 206 V HN 0.578 nan 8.190 nan 0.000 0.459 207 K N 2.555 122.896 120.400 -0.098 0.000 2.550 207 K HA 0.680 5.001 4.320 0.001 0.000 0.252 207 K C -1.113 175.456 176.600 -0.051 0.000 0.943 207 K CA -0.127 56.117 56.287 -0.072 0.000 0.806 207 K CB 2.225 34.673 32.500 -0.087 0.000 1.289 207 K HN 1.247 nan 8.250 nan 0.000 0.435 208 S N 1.007 116.708 115.700 0.002 0.000 2.596 208 S HA 0.819 5.289 4.470 0.001 0.000 0.270 208 S C -0.903 173.778 174.600 0.135 0.000 1.155 208 S CA -1.006 57.215 58.200 0.034 0.000 0.827 208 S CB 1.466 64.641 63.200 -0.040 0.000 1.130 208 S HN 0.464 nan 8.310 nan 0.000 0.467 209 F N -0.422 119.582 119.950 0.091 0.000 2.629 209 F HA 0.876 5.404 4.527 0.001 0.000 0.316 209 F C -1.033 174.846 175.800 0.133 0.000 1.081 209 F CA -1.032 57.019 58.000 0.085 0.000 0.954 209 F CB 0.787 39.832 39.000 0.074 0.000 1.337 209 F HN 0.646 nan 8.300 nan 0.000 0.474 210 N N 0.622 119.488 118.700 0.277 0.000 2.457 210 N HA 0.828 5.569 4.740 0.001 0.000 0.290 210 N C -0.960 174.733 175.510 0.305 0.000 1.232 210 N CA -0.767 52.376 53.050 0.155 0.000 0.852 210 N CB 1.300 39.843 38.487 0.092 0.000 1.313 210 N HN 0.840 nan 8.380 nan 0.000 0.522 211 R N -0.493 120.117 120.500 0.182 0.000 4.105 211 R HA -0.217 4.123 4.340 0.001 0.000 0.308 211 R C -0.788 175.637 176.300 0.209 0.000 0.241 211 R CA 1.416 57.617 56.100 0.169 0.000 1.034 211 R CB -1.242 29.155 30.300 0.161 0.000 1.102 211 R HN 0.987 nan 8.270 nan 0.000 0.510 212 N N -0.095 118.725 118.700 0.200 0.000 2.075 212 N HA 0.125 4.865 4.740 0.001 0.000 0.226 212 N C -1.254 174.422 175.510 0.277 0.000 1.343 212 N CA 0.215 53.428 53.050 0.272 0.000 0.881 212 N CB 0.977 39.562 38.487 0.162 0.000 1.100 212 N HN 0.565 nan 8.380 nan 0.000 0.495 213 E N -0.083 120.221 120.200 0.173 0.000 2.439 213 E HA 0.612 4.962 4.350 0.001 0.000 0.279 213 E C -1.363 175.285 176.600 0.079 0.000 1.077 213 E CA -0.790 55.669 56.400 0.099 0.000 0.849 213 E CB 1.680 31.427 29.700 0.079 0.000 1.408 213 E HN -0.046 nan 8.360 nan 0.000 0.457 214 C N 0.000 119.327 119.300 0.045 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568