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 1de4_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSHSLHYLFM GASEQDLGLS LFEALGYVDD QLFVFYDHES RRVEPRTPWV DATA SEQUENCE SSRISSQMWL QLSQSLKGWD HMFTVDFWTI MENHNHSKES HTLQVILGcE DATA SEQUENCE MQEDNSTEGY WKYGYDGQDH LEFCPDTLDW RAAEPRAWPT KLEWERHKIR DATA SEQUENCE ARQNRAYLER DcPAQLQQLL ELGRGVLDQQ VPPLVKVTHH VTSSVTTLRc DATA SEQUENCE RALNYYPQNI TMKWLKDKQP MDAKEFEPKD VLPNGDGTYQ GWITLAVPPG DATA SEQUENCE EEQRYTcQVE HPGLDQPLIV IW 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.114 176.300 -0.310 0.000 0.893 4 R CA 0.000 55.991 56.100 -0.181 0.000 0.921 4 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 5 S N 2.794 118.323 115.700 -0.285 0.000 2.475 5 S HA 0.674 5.144 4.470 -0.000 0.000 0.298 5 S C -0.168 174.236 174.600 -0.326 0.000 1.119 5 S CA -0.713 57.324 58.200 -0.271 0.000 1.085 5 S CB 1.596 64.732 63.200 -0.107 0.000 1.028 5 S HN 0.613 nan 8.310 nan 0.000 0.489 6 H N 1.169 120.260 119.070 0.034 0.000 2.559 6 H HA 0.785 5.341 4.556 -0.000 0.000 0.343 6 H C 0.135 175.513 175.328 0.083 0.000 1.209 6 H CA -0.529 55.551 56.048 0.052 0.000 1.287 6 H CB 1.753 31.545 29.762 0.051 0.000 1.650 6 H HN 0.883 nan 8.280 nan 0.000 0.567 7 S N 0.965 116.820 115.700 0.258 0.000 2.537 7 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 7 S C -1.613 173.166 174.600 0.299 0.000 1.142 7 S CA -0.896 57.453 58.200 0.248 0.000 0.870 7 S CB 1.981 65.310 63.200 0.215 0.000 1.112 7 S HN 0.395 nan 8.310 nan 0.000 0.466 8 L N 3.105 124.506 121.223 0.296 0.000 2.410 8 L HA 0.813 5.153 4.340 -0.000 0.000 0.270 8 L C -1.173 175.864 176.870 0.279 0.000 0.983 8 L CA -0.028 54.970 54.840 0.263 0.000 0.822 8 L CB 1.815 44.003 42.059 0.215 0.000 1.285 8 L HN 1.084 nan 8.230 nan 0.000 0.409 9 H N 2.314 121.378 119.070 -0.010 0.000 3.085 9 H HA 0.413 4.969 4.556 -0.000 0.000 0.356 9 H C -2.056 173.131 175.328 -0.234 0.000 1.178 9 H CA -0.680 55.346 56.048 -0.038 0.000 1.214 9 H CB 0.542 30.398 29.762 0.157 0.000 1.881 9 H HN 0.549 nan 8.280 nan 0.000 0.538 10 Y N 1.137 121.397 120.300 -0.066 0.000 2.446 10 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 10 Y C -0.367 175.395 175.900 -0.231 0.000 1.055 10 Y CA -1.021 56.915 58.100 -0.273 0.000 1.101 10 Y CB 1.874 40.090 38.460 -0.406 0.000 1.221 10 Y HN 0.408 nan 8.280 nan 0.000 0.460 11 L N 3.094 124.166 121.223 -0.252 0.000 2.362 11 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 11 L C -1.357 175.257 176.870 -0.426 0.000 0.998 11 L CA -0.533 54.223 54.840 -0.140 0.000 0.820 11 L CB 1.043 43.134 42.059 0.053 0.000 1.270 11 L HN 0.403 nan 8.230 nan 0.000 0.415 12 F N 3.660 123.578 119.950 -0.054 0.000 2.551 12 F HA 0.807 5.334 4.527 -0.000 0.000 0.316 12 F C -0.101 175.769 175.800 0.116 0.000 1.089 12 F CA -0.783 57.251 58.000 0.057 0.000 0.915 12 F CB 1.948 40.922 39.000 -0.043 0.000 1.186 12 F HN 0.284 nan 8.300 nan 0.000 0.456 13 M N 1.619 121.428 119.600 0.349 0.000 2.277 13 M HA 0.844 5.324 4.480 -0.000 0.000 0.282 13 M C -0.829 175.386 176.300 -0.142 0.000 1.074 13 M CA -0.610 54.744 55.300 0.090 0.000 0.954 13 M CB 2.086 34.700 32.600 0.023 0.000 1.672 13 M HN 0.651 nan 8.290 nan 0.000 0.471 14 G N 1.545 110.017 108.800 -0.546 0.000 2.612 14 G HA2 0.902 4.862 3.960 -0.000 0.000 0.298 14 G HA3 0.902 4.862 3.960 -0.000 0.000 0.298 14 G C -2.024 172.666 174.900 -0.349 0.000 1.336 14 G CA -0.824 43.830 45.100 -0.744 0.000 0.953 14 G HN 1.025 nan 8.290 nan 0.000 0.482 15 A N 0.212 123.018 122.820 -0.022 0.000 2.386 15 A HA 0.766 5.086 4.320 -0.000 0.000 0.311 15 A C 1.027 178.797 177.584 0.309 0.000 1.068 15 A CA 0.308 52.441 52.037 0.160 0.000 0.743 15 A CB 1.582 20.616 19.000 0.056 0.000 1.258 15 A HN 1.615 nan 8.150 nan 0.000 0.429 16 S N 1.048 116.948 115.700 0.333 0.000 2.341 16 S HA -0.138 4.332 4.470 -0.000 0.000 0.204 16 S C 1.601 176.262 174.600 0.102 0.000 1.038 16 S CA 1.276 59.551 58.200 0.125 0.000 1.013 16 S CB -1.002 62.221 63.200 0.037 0.000 0.994 16 S HN 0.851 nan 8.310 nan 0.000 0.430 17 E N 1.646 121.894 120.200 0.081 0.000 2.136 17 E HA -0.254 4.096 4.350 -0.000 0.000 0.208 17 E C 0.242 176.879 176.600 0.062 0.000 1.035 17 E CA 1.522 57.957 56.400 0.057 0.000 0.838 17 E CB -0.309 29.409 29.700 0.031 0.000 0.748 17 E HN 0.730 nan 8.360 nan 0.000 0.459 18 Q N 1.489 121.331 119.800 0.071 0.000 2.296 18 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 18 Q C -0.344 175.722 176.000 0.110 0.000 0.981 18 Q CA 0.251 56.100 55.803 0.076 0.000 0.905 18 Q CB 1.763 30.539 28.738 0.063 0.000 1.186 18 Q HN 0.146 nan 8.270 nan 0.000 0.399 19 D N 0.667 121.124 120.400 0.094 0.000 3.087 19 D HA -0.023 4.617 4.640 -0.000 0.000 0.308 19 D C -0.892 175.446 176.300 0.063 0.000 1.218 19 D CA -0.565 53.488 54.000 0.089 0.000 0.696 19 D CB 0.009 40.860 40.800 0.085 0.000 1.295 19 D HN 0.435 nan 8.370 nan 0.000 0.467 20 L N 0.111 121.365 121.223 0.051 0.000 3.888 20 L HA 0.381 4.721 4.340 -0.000 0.000 0.369 20 L C -0.030 176.867 176.870 0.045 0.000 1.200 20 L CA 1.222 56.088 54.840 0.044 0.000 1.268 20 L CB 0.763 42.845 42.059 0.037 0.000 1.573 20 L HN 0.618 nan 8.230 nan 0.000 0.632 21 G N 1.593 110.422 108.800 0.048 0.000 4.101 21 G HA2 0.433 4.393 3.960 -0.000 0.000 0.262 21 G HA3 0.433 4.393 3.960 -0.000 0.000 0.262 21 G C 0.014 174.960 174.900 0.076 0.000 1.181 21 G CA 0.192 45.326 45.100 0.057 0.000 0.640 21 G HN 0.297 nan 8.290 nan 0.000 0.467 22 L N -1.357 119.947 121.223 0.134 0.000 0.858 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.360 22 L C 0.339 177.254 176.870 0.075 0.000 1.107 22 L CA 0.517 55.475 54.840 0.198 0.000 1.217 22 L CB -1.157 41.049 42.059 0.246 0.000 0.131 22 L HN 1.963 nan 8.230 nan 0.000 0.169 23 S N -0.336 115.361 115.700 -0.003 0.000 3.388 23 S HA -0.108 4.362 4.470 -0.000 0.000 0.569 23 S C 0.144 174.793 174.600 0.081 0.000 0.676 23 S CA 0.626 58.848 58.200 0.037 0.000 1.373 23 S CB -0.963 62.299 63.200 0.103 0.000 1.106 23 S HN 0.805 nan 8.310 nan 0.000 0.833 24 L N 4.311 125.666 121.223 0.219 0.000 2.728 24 L HA 0.438 4.778 4.340 -0.000 0.000 0.238 24 L C 0.085 177.003 176.870 0.080 0.000 1.143 24 L CA -0.238 54.659 54.840 0.094 0.000 0.937 24 L CB 0.165 42.265 42.059 0.069 0.000 1.225 24 L HN 0.499 nan 8.230 nan 0.000 0.507 25 F N -0.030 120.046 119.950 0.210 0.000 2.507 25 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 25 F C 0.507 176.482 175.800 0.291 0.000 1.068 25 F CA -1.041 57.152 58.000 0.322 0.000 0.965 25 F CB 1.210 40.456 39.000 0.410 0.000 1.192 25 F HN -0.157 nan 8.300 nan 0.000 0.476 26 E N 0.701 121.139 120.200 0.396 0.000 2.221 26 E HA 0.816 5.166 4.350 -0.000 0.000 0.268 26 E C -1.110 175.521 176.600 0.052 0.000 0.933 26 E CA -1.064 55.384 56.400 0.079 0.000 0.809 26 E CB 2.322 32.005 29.700 -0.030 0.000 1.190 26 E HN 0.689 nan 8.360 nan 0.000 0.406 27 A N 2.376 125.077 122.820 -0.198 0.000 2.515 27 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 27 A C -1.536 175.797 177.584 -0.418 0.000 1.094 27 A CA -0.629 51.159 52.037 -0.416 0.000 0.718 27 A CB 1.037 19.645 19.000 -0.652 0.000 1.307 27 A HN 0.496 nan 8.150 nan 0.000 0.408 28 L N 0.915 121.891 121.223 -0.412 0.000 2.410 28 L HA 0.685 5.025 4.340 -0.000 0.000 0.270 28 L C 0.371 176.880 176.870 -0.602 0.000 0.983 28 L CA -0.675 53.929 54.840 -0.393 0.000 0.822 28 L CB 2.480 44.395 42.059 -0.239 0.000 1.285 28 L HN 0.875 nan 8.230 nan 0.000 0.409 29 G N 1.665 109.933 108.800 -0.888 0.000 2.417 29 G HA2 0.633 4.593 3.960 -0.000 0.000 0.320 29 G HA3 0.633 4.593 3.960 -0.000 0.000 0.320 29 G C -1.673 172.400 174.900 -1.379 0.000 1.204 29 G CA -0.188 44.138 45.100 -1.289 0.000 0.923 29 G HN 0.364 nan 8.290 nan 0.000 0.466 30 Y N 1.073 120.909 120.300 -0.773 0.000 2.391 30 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 30 Y C -0.186 175.764 175.900 0.083 0.000 0.965 30 Y CA -0.945 56.974 58.100 -0.301 0.000 1.067 30 Y CB 2.774 40.915 38.460 -0.531 0.000 1.199 30 Y HN 0.444 nan 8.280 nan 0.000 0.450 31 V N 4.361 124.607 119.914 0.553 0.000 2.409 31 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 31 V C -0.513 175.788 176.094 0.345 0.000 1.020 31 V CA -0.593 61.951 62.300 0.407 0.000 0.848 31 V CB 1.002 33.015 31.823 0.317 0.000 0.990 31 V HN 0.923 nan 8.190 nan 0.000 0.430 32 D N 4.912 125.487 120.400 0.292 0.000 2.689 32 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 32 D C 0.344 176.770 176.300 0.209 0.000 1.148 32 D CA 1.391 55.529 54.000 0.230 0.000 0.656 32 D CB -0.700 40.219 40.800 0.197 0.000 1.050 32 D HN 0.985 nan 8.370 nan 0.000 0.426 33 D N -0.653 119.908 120.400 0.268 0.000 2.751 33 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 33 D C 0.020 176.495 176.300 0.292 0.000 1.149 33 D CA 0.894 55.015 54.000 0.201 0.000 0.682 33 D CB -0.475 40.340 40.800 0.024 0.000 1.068 33 D HN 0.510 nan 8.370 nan 0.000 0.429 34 Q N 0.411 120.476 119.800 0.441 0.000 2.394 34 Q HA 0.311 4.651 4.340 -0.000 0.000 0.261 34 Q C 0.011 176.296 176.000 0.475 0.000 1.023 34 Q CA -0.560 55.528 55.803 0.475 0.000 0.720 34 Q CB 1.666 30.685 28.738 0.468 0.000 1.241 34 Q HN 0.381 nan 8.270 nan 0.000 0.483 35 L N 5.025 126.450 121.223 0.337 0.000 2.660 35 L HA -0.070 4.270 4.340 -0.000 0.000 0.272 35 L C 0.221 177.116 176.870 0.041 0.000 1.194 35 L CA 0.631 55.370 54.840 -0.169 0.000 0.945 35 L CB 0.003 41.947 42.059 -0.193 0.000 1.212 35 L HN 0.658 nan 8.230 nan 0.000 0.490 36 F N 4.309 124.201 119.950 -0.097 0.000 2.784 36 F HA 0.456 4.983 4.527 -0.000 0.000 0.323 36 F C -0.362 175.435 175.800 -0.004 0.000 1.085 36 F CA -0.421 57.557 58.000 -0.037 0.000 1.196 36 F CB 0.178 39.158 39.000 -0.034 0.000 1.053 36 F HN 0.148 nan 8.300 nan 0.000 0.578 37 V N 0.839 120.487 119.914 -0.443 0.000 3.120 37 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 37 V C -2.382 173.638 176.094 -0.123 0.000 1.238 37 V CA -1.030 61.169 62.300 -0.169 0.000 1.008 37 V CB 2.459 34.121 31.823 -0.269 0.000 1.064 37 V HN 0.183 nan 8.190 nan 0.000 0.434 38 F N 6.409 126.302 119.950 -0.094 0.000 2.585 38 F HA 0.588 5.115 4.527 -0.000 0.000 0.319 38 F C -1.777 174.064 175.800 0.070 0.000 1.165 38 F CA -0.710 57.251 58.000 -0.065 0.000 0.949 38 F CB 1.624 40.586 39.000 -0.062 0.000 1.218 38 F HN 0.648 nan 8.300 nan 0.000 0.453 39 Y N 7.145 126.985 120.300 -0.766 0.000 2.454 39 Y HA 0.364 4.914 4.550 -0.000 0.000 0.345 39 Y C -0.329 175.121 175.900 -0.750 0.000 0.970 39 Y CA -1.234 56.560 58.100 -0.511 0.000 1.204 39 Y CB 0.057 38.341 38.460 -0.294 0.000 1.122 39 Y HN 0.699 nan 8.280 nan 0.000 0.514 40 D N 1.747 121.752 120.400 -0.659 0.000 2.423 40 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 40 D C 0.466 176.564 176.300 -0.336 0.000 1.174 40 D CA 0.123 53.901 54.000 -0.370 0.000 1.008 40 D CB 0.647 41.546 40.800 0.165 0.000 1.101 40 D HN 0.594 nan 8.370 nan 0.000 0.516 41 H N -0.610 118.339 119.070 -0.202 0.000 2.276 41 H HA 0.156 4.712 4.556 -0.000 0.000 0.307 41 H C 0.035 175.307 175.328 -0.093 0.000 1.061 41 H CA 1.003 56.963 56.048 -0.147 0.000 1.336 41 H CB -0.205 29.528 29.762 -0.049 0.000 1.396 41 H HN 0.498 nan 8.280 nan 0.000 0.503 42 E N 0.742 121.003 120.200 0.101 0.000 2.324 42 E HA 0.183 4.533 4.350 -0.000 0.000 0.271 42 E C 0.097 176.712 176.600 0.025 0.000 1.028 42 E CA 0.534 56.966 56.400 0.052 0.000 0.890 42 E CB 0.535 30.276 29.700 0.068 0.000 1.004 42 E HN 0.458 nan 8.360 nan 0.000 0.431 43 S N 3.069 118.778 115.700 0.015 0.000 3.667 43 S HA -0.244 4.226 4.470 -0.000 0.000 0.405 43 S C -0.124 174.483 174.600 0.011 0.000 0.913 43 S CA -0.088 58.127 58.200 0.024 0.000 1.288 43 S CB -1.025 62.200 63.200 0.041 0.000 0.905 43 S HN 0.545 nan 8.310 nan 0.000 0.550 44 R N 1.571 122.058 120.500 -0.023 0.000 4.375 44 R HA -0.089 4.251 4.340 -0.000 0.000 0.207 44 R C 1.103 177.470 176.300 0.112 0.000 0.768 44 R CA 1.390 57.457 56.100 -0.056 0.000 0.936 44 R CB -1.303 29.018 30.300 0.036 0.000 0.967 44 R HN 0.952 nan 8.270 nan 0.000 0.358 45 R N -1.810 118.746 120.500 0.094 0.000 2.854 45 R HA 0.523 4.863 4.340 -0.000 0.000 0.271 45 R C -0.841 175.609 176.300 0.250 0.000 0.994 45 R CA -1.027 55.188 56.100 0.191 0.000 0.945 45 R CB 1.320 31.708 30.300 0.147 0.000 1.194 45 R HN -0.076 nan 8.270 nan 0.000 0.476 46 V N 2.461 122.535 119.914 0.268 0.000 2.304 46 V HA 0.180 4.300 4.120 -0.000 0.000 0.262 46 V C -0.153 176.220 176.094 0.465 0.000 1.061 46 V CA -0.386 62.071 62.300 0.261 0.000 0.872 46 V CB 0.300 32.127 31.823 0.008 0.000 1.077 46 V HN 0.727 nan 8.190 nan 0.000 0.480 47 E N 7.053 127.493 120.200 0.399 0.000 2.283 47 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 47 E C -2.415 174.450 176.600 0.442 0.000 1.031 47 E CA -1.846 54.784 56.400 0.382 0.000 0.868 47 E CB 1.509 31.360 29.700 0.252 0.000 1.094 47 E HN 0.413 nan 8.360 nan 0.000 0.401 48 P HA 0.265 nan 4.420 nan 0.000 0.278 48 P C -0.857 176.515 177.300 0.120 0.000 1.258 48 P CA -0.640 62.613 63.100 0.256 0.000 0.811 48 P CB 1.014 32.660 31.700 -0.090 0.000 1.063 49 R N 0.205 120.763 120.500 0.096 0.000 2.538 49 R HA 0.547 4.887 4.340 -0.000 0.000 0.292 49 R C -0.783 175.548 176.300 0.051 0.000 1.008 49 R CA -0.265 55.863 56.100 0.046 0.000 0.896 49 R CB 1.032 31.345 30.300 0.022 0.000 1.187 49 R HN 0.655 nan 8.270 nan 0.000 0.440 50 T N 2.496 117.079 114.554 0.048 0.000 0.551 50 T HA -0.081 4.269 4.350 -0.000 0.000 0.773 50 T C -1.695 173.012 174.700 0.012 0.000 0.992 50 T CA -0.340 61.818 62.100 0.097 0.000 4.071 50 T CB -0.397 68.622 68.868 0.252 0.000 2.299 50 T HN 0.435 nan 8.240 nan 0.000 0.397 51 P HA -0.140 nan 4.420 nan 0.000 0.218 51 P C 1.918 179.240 177.300 0.038 0.000 1.148 51 P CA 1.925 65.040 63.100 0.026 0.000 0.822 51 P CB -0.279 31.453 31.700 0.052 0.000 0.784 52 W N 2.056 123.354 121.300 -0.003 0.000 2.611 52 W HA -0.001 4.659 4.660 -0.000 0.000 0.251 52 W C 1.245 177.764 176.519 0.000 0.000 1.265 52 W CA 1.202 58.543 57.345 -0.007 0.000 1.295 52 W CB -1.316 28.141 29.460 -0.005 0.000 1.129 52 W HN -0.096 nan 8.180 nan 0.000 0.630 53 V N -0.948 118.502 119.914 -0.773 0.000 2.922 53 V HA 0.133 4.253 4.120 -0.000 0.000 0.242 53 V C 2.010 177.869 176.094 -0.393 0.000 1.094 53 V CA 1.404 63.243 62.300 -0.767 0.000 1.106 53 V CB -0.507 30.859 31.823 -0.761 0.000 0.799 53 V HN 0.073 nan 8.190 nan 0.000 0.474 54 S N 0.827 116.338 115.700 -0.316 0.000 2.881 54 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 54 S C 1.381 175.837 174.600 -0.240 0.000 0.965 54 S CA 0.955 58.965 58.200 -0.315 0.000 0.998 54 S CB -0.657 62.410 63.200 -0.222 0.000 0.795 54 S HN 1.036 nan 8.310 nan 0.000 0.518 55 S N -0.162 115.422 115.700 -0.193 0.000 3.718 55 S HA 0.238 4.708 4.470 -0.000 0.000 0.238 55 S C 1.352 175.904 174.600 -0.080 0.000 1.136 55 S CA -0.538 57.592 58.200 -0.117 0.000 0.950 55 S CB -0.392 62.773 63.200 -0.058 0.000 1.096 55 S HN 0.376 nan 8.310 nan 0.000 0.467 56 R N 0.924 121.397 120.500 -0.045 0.000 2.148 56 R HA 0.304 4.644 4.340 -0.000 0.000 0.227 56 R C 0.139 176.430 176.300 -0.014 0.000 1.103 56 R CA 0.720 56.829 56.100 0.014 0.000 0.983 56 R CB -0.412 29.972 30.300 0.140 0.000 0.874 56 R HN 0.466 nan 8.270 nan 0.000 0.451 57 I N 2.785 123.306 120.570 -0.082 0.000 2.517 57 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 57 I C 0.790 176.908 176.117 0.001 0.000 1.106 57 I CA -0.162 61.122 61.300 -0.026 0.000 1.402 57 I CB 0.805 38.819 38.000 0.023 0.000 1.399 57 I HN 0.159 nan 8.210 nan 0.000 0.535 58 S N 3.733 119.456 115.700 0.038 0.000 2.576 58 S HA -0.022 4.448 4.470 -0.000 0.000 0.272 58 S C 1.263 175.907 174.600 0.073 0.000 1.352 58 S CA -0.339 57.884 58.200 0.038 0.000 1.021 58 S CB 1.449 64.673 63.200 0.041 0.000 0.887 58 S HN 0.697 nan 8.310 nan 0.000 0.542 59 S N 0.330 116.059 115.700 0.048 0.000 2.399 59 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 59 S C 1.865 176.533 174.600 0.115 0.000 1.022 59 S CA 1.584 59.829 58.200 0.074 0.000 0.983 59 S CB -0.645 62.575 63.200 0.033 0.000 0.803 59 S HN 0.829 nan 8.310 nan 0.000 0.480 60 Q N 0.144 119.991 119.800 0.079 0.000 1.965 60 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 60 Q C 2.248 178.296 176.000 0.079 0.000 0.981 60 Q CA 1.637 57.478 55.803 0.063 0.000 0.834 60 Q CB -0.307 28.454 28.738 0.039 0.000 0.900 60 Q HN 0.551 nan 8.270 nan 0.000 0.426 61 M N -0.450 119.204 119.600 0.091 0.000 2.144 61 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 61 M C 2.004 178.378 176.300 0.123 0.000 1.067 61 M CA 1.554 56.909 55.300 0.091 0.000 1.095 61 M CB -0.495 32.163 32.600 0.098 0.000 1.365 61 M HN 0.525 nan 8.290 nan 0.000 0.406 62 W N 0.645 121.938 121.300 -0.011 0.000 2.388 62 W HA -0.215 4.445 4.660 -0.000 0.000 0.294 62 W C 1.981 178.493 176.519 -0.013 0.000 1.212 62 W CA 1.066 58.409 57.345 -0.003 0.000 1.271 62 W CB -0.186 29.268 29.460 -0.010 0.000 1.126 62 W HN 0.194 nan 8.180 nan 0.000 0.535 63 L N 1.641 122.916 121.223 0.087 0.000 1.994 63 L HA -0.278 4.062 4.340 -0.000 0.000 0.208 63 L C 2.705 179.499 176.870 -0.127 0.000 1.071 63 L CA 2.100 56.929 54.840 -0.018 0.000 0.745 63 L CB -1.178 40.889 42.059 0.015 0.000 0.892 63 L HN -0.104 nan 8.230 nan 0.000 0.431 64 Q N -0.521 119.220 119.800 -0.098 0.000 2.077 64 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 64 Q C 2.311 178.181 176.000 -0.217 0.000 0.989 64 Q CA 2.147 57.868 55.803 -0.136 0.000 0.853 64 Q CB -1.068 27.626 28.738 -0.074 0.000 0.907 64 Q HN 0.512 nan 8.270 nan 0.000 0.418 65 L N 0.710 121.793 121.223 -0.232 0.000 2.017 65 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 65 L C 2.272 178.885 176.870 -0.429 0.000 1.073 65 L CA 1.736 56.393 54.840 -0.305 0.000 0.745 65 L CB -0.634 41.194 42.059 -0.386 0.000 0.894 65 L HN 0.032 nan 8.230 nan 0.000 0.432 66 S N -0.785 114.616 115.700 -0.499 0.000 2.359 66 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 66 S C 1.850 176.219 174.600 -0.384 0.000 1.035 66 S CA 1.643 59.585 58.200 -0.429 0.000 1.018 66 S CB -0.294 62.724 63.200 -0.302 0.000 0.876 66 S HN 0.567 nan 8.310 nan 0.000 0.448 67 Q N 0.710 120.304 119.800 -0.343 0.000 2.050 67 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 67 Q C 2.496 178.196 176.000 -0.500 0.000 0.980 67 Q CA 1.587 57.172 55.803 -0.363 0.000 0.840 67 Q CB -0.313 28.251 28.738 -0.290 0.000 0.898 67 Q HN 0.402 nan 8.270 nan 0.000 0.424 68 S N 1.102 116.457 115.700 -0.575 0.000 2.387 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 68 S C 1.952 176.032 174.600 -0.866 0.000 1.035 68 S CA 1.070 58.707 58.200 -0.938 0.000 1.014 68 S CB -0.256 62.343 63.200 -1.002 0.000 0.836 68 S HN 0.262 nan 8.310 nan 0.000 0.466 69 L N 0.945 121.867 121.223 -0.503 0.000 2.044 69 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 69 L C 2.457 178.997 176.870 -0.550 0.000 1.075 69 L CA 1.145 55.793 54.840 -0.320 0.000 0.747 69 L CB -0.459 41.328 42.059 -0.453 0.000 0.903 69 L HN 0.237 nan 8.230 nan 0.000 0.435 70 K N 0.182 120.178 120.400 -0.674 0.000 2.097 70 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 70 K C 2.140 178.465 176.600 -0.459 0.000 1.049 70 K CA 1.294 57.234 56.287 -0.579 0.000 0.933 70 K CB -0.469 31.771 32.500 -0.434 0.000 0.717 70 K HN 0.386 nan 8.250 nan 0.000 0.442 71 G N 1.268 109.759 108.800 -0.515 0.000 2.453 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 71 G C 1.066 175.690 174.900 -0.460 0.000 1.201 71 G CA 0.464 45.254 45.100 -0.516 0.000 0.784 71 G HN 0.266 nan 8.290 nan 0.000 0.545 72 W N 1.346 122.297 121.300 -0.581 0.000 2.331 72 W HA -0.066 4.594 4.660 0.000 0.000 0.291 72 W C 2.216 178.248 176.519 -0.812 0.000 1.214 72 W CA 1.234 58.005 57.345 -0.955 0.000 1.228 72 W CB -0.744 28.152 29.460 -0.941 0.000 1.135 72 W HN 0.284 nan 8.180 nan 0.000 0.537 73 D N -0.899 119.446 120.400 -0.091 0.000 2.087 73 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 73 D C 1.901 178.214 176.300 0.022 0.000 0.993 73 D CA 1.956 56.029 54.000 0.122 0.000 0.828 73 D CB -0.458 40.568 40.800 0.378 0.000 0.968 73 D HN 0.032 nan 8.370 nan 0.000 0.448 74 H N -0.048 118.925 119.070 -0.162 0.000 2.319 74 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 74 H C 2.064 177.241 175.328 -0.252 0.000 1.092 74 H CA 1.678 57.625 56.048 -0.168 0.000 1.302 74 H CB -0.726 28.949 29.762 -0.144 0.000 1.373 74 H HN 0.285 nan 8.280 nan 0.000 0.497 75 M N -0.531 118.925 119.600 -0.240 0.000 2.108 75 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 75 M C 1.434 177.539 176.300 -0.324 0.000 1.066 75 M CA 1.827 56.921 55.300 -0.343 0.000 1.107 75 M CB -0.263 32.041 32.600 -0.493 0.000 1.356 75 M HN 0.203 nan 8.290 nan 0.000 0.406 76 F N -0.032 119.712 119.950 -0.343 0.000 2.259 76 F HA -0.112 4.415 4.527 0.000 0.000 0.298 76 F C 2.282 177.841 175.800 -0.402 0.000 1.088 76 F CA 1.041 58.726 58.000 -0.525 0.000 1.358 76 F CB -0.524 37.744 39.000 -1.221 0.000 1.040 76 F HN 0.187 nan 8.300 nan 0.000 0.505 77 T N -0.111 114.326 114.554 -0.194 0.000 2.788 77 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 77 T C 2.137 176.520 174.700 -0.528 0.000 1.044 77 T CA 1.069 63.069 62.100 -0.166 0.000 1.139 77 T CB -0.426 68.188 68.868 -0.423 0.000 0.867 77 T HN 0.021 nan 8.240 nan 0.000 0.454 78 V N 1.918 121.669 119.914 -0.273 0.000 2.270 78 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 78 V C 2.375 178.573 176.094 0.172 0.000 1.043 78 V CA 1.818 64.132 62.300 0.025 0.000 1.014 78 V CB -0.574 31.282 31.823 0.055 0.000 0.645 78 V HN 0.393 nan 8.190 nan 0.000 0.447 79 D N -0.342 120.160 120.400 0.170 0.000 2.133 79 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 79 D C 1.897 178.429 176.300 0.386 0.000 0.997 79 D CA 1.283 55.468 54.000 0.308 0.000 0.840 79 D CB -0.387 40.643 40.800 0.384 0.000 0.947 79 D HN 0.379 nan 8.370 nan 0.000 0.452 80 F N 0.750 120.828 119.950 0.213 0.000 2.102 80 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 80 F C 1.904 177.830 175.800 0.209 0.000 1.105 80 F CA 0.943 59.080 58.000 0.230 0.000 1.239 80 F CB -0.767 38.428 39.000 0.325 0.000 0.991 80 F HN 0.041 nan 8.300 nan 0.000 0.474 81 W N 0.874 122.273 121.300 0.165 0.000 2.335 81 W HA -0.176 4.484 4.660 -0.000 0.000 0.311 81 W C 2.607 179.126 176.519 0.000 0.000 1.213 81 W CA 2.038 59.371 57.345 -0.020 0.000 1.274 81 W CB -1.806 27.653 29.460 -0.002 0.000 1.148 81 W HN -0.012 nan 8.180 nan 0.000 0.498 82 T N 1.230 115.967 114.554 0.305 0.000 2.622 82 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 82 T C 1.944 176.677 174.700 0.056 0.000 1.047 82 T CA 2.075 64.274 62.100 0.166 0.000 1.159 82 T CB -0.600 68.388 68.868 0.198 0.000 0.863 82 T HN 0.002 nan 8.240 nan 0.000 0.422 83 I N 0.409 120.991 120.570 0.020 0.000 2.208 83 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 83 I C 2.579 178.506 176.117 -0.315 0.000 1.097 83 I CA 1.393 62.578 61.300 -0.191 0.000 1.363 83 I CB -0.350 37.445 38.000 -0.340 0.000 1.051 83 I HN 0.273 nan 8.210 nan 0.000 0.413 84 M N -0.155 119.338 119.600 -0.177 0.000 2.080 84 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 84 M C 2.385 178.648 176.300 -0.062 0.000 1.068 84 M CA 1.730 56.957 55.300 -0.121 0.000 1.109 84 M CB -0.430 32.171 32.600 0.001 0.000 1.342 84 M HN 0.166 nan 8.290 nan 0.000 0.405 85 E N 0.568 120.759 120.200 -0.015 0.000 2.110 85 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 85 E C 1.101 177.684 176.600 -0.028 0.000 0.988 85 E CA 1.130 57.523 56.400 -0.012 0.000 0.804 85 E CB -0.235 29.464 29.700 -0.000 0.000 0.745 85 E HN 0.460 nan 8.360 nan 0.000 0.458 86 N N 0.031 118.722 118.700 -0.016 0.000 2.521 86 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 86 N C 0.359 175.839 175.510 -0.051 0.000 1.146 86 N CA 0.507 53.543 53.050 -0.023 0.000 0.893 86 N CB -0.110 38.359 38.487 -0.030 0.000 0.975 86 N HN 0.255 nan 8.380 nan 0.000 0.451 87 H N -0.511 118.382 119.070 -0.296 0.000 2.893 87 H HA 0.297 4.853 4.556 -0.000 0.000 0.270 87 H C 0.034 175.043 175.328 -0.532 0.000 1.095 87 H CA -0.313 55.429 56.048 -0.510 0.000 1.186 87 H CB 0.349 29.532 29.762 -0.965 0.000 1.562 87 H HN -0.024 nan 8.280 nan 0.000 0.536 88 N N 0.866 119.473 118.700 -0.156 0.000 2.741 88 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 88 N C -0.864 174.670 175.510 0.041 0.000 1.115 88 N CA 0.720 53.737 53.050 -0.054 0.000 0.724 88 N CB -1.691 36.778 38.487 -0.030 0.000 1.090 88 N HN 0.638 nan 8.380 nan 0.000 0.558 89 H N -0.793 118.318 119.070 0.068 0.000 2.481 89 H HA 0.464 5.020 4.556 -0.000 0.000 0.339 89 H C 1.269 176.630 175.328 0.054 0.000 1.131 89 H CA 0.332 56.416 56.048 0.060 0.000 1.301 89 H CB 1.238 30.900 29.762 -0.166 0.000 1.476 89 H HN 0.345 nan 8.280 nan 0.000 0.529 90 S N 0.998 116.841 115.700 0.239 0.000 5.323 90 S HA -0.049 4.421 4.470 -0.000 0.000 0.152 90 S C 0.802 175.473 174.600 0.118 0.000 1.116 90 S CA -0.684 57.596 58.200 0.132 0.000 1.363 90 S CB -0.066 63.177 63.200 0.071 0.000 1.891 90 S HN 0.445 nan 8.310 nan 0.000 0.543 91 K N 1.850 122.313 120.400 0.105 0.000 2.569 91 K HA 0.286 4.606 4.320 -0.000 0.000 0.193 91 K C -0.112 176.529 176.600 0.068 0.000 1.026 91 K CA 0.431 56.760 56.287 0.070 0.000 1.093 91 K CB 0.035 32.568 32.500 0.055 0.000 0.849 91 K HN 0.419 nan 8.250 nan 0.000 0.509 92 E N 0.531 120.802 120.200 0.117 0.000 2.222 92 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 92 E C -0.694 175.900 176.600 -0.011 0.000 0.963 92 E CA -0.427 55.991 56.400 0.030 0.000 0.837 92 E CB 1.974 31.749 29.700 0.125 0.000 1.183 92 E HN -0.171 nan 8.360 nan 0.000 0.403 93 S N 1.523 117.085 115.700 -0.229 0.000 2.438 93 S HA 0.398 4.868 4.470 -0.000 0.000 0.316 93 S C -0.377 173.993 174.600 -0.383 0.000 1.084 93 S CA -0.630 57.477 58.200 -0.154 0.000 1.107 93 S CB 0.468 63.603 63.200 -0.107 0.000 0.981 93 S HN 0.320 nan 8.310 nan 0.000 0.466 94 H N 0.890 119.982 119.070 0.037 0.000 2.927 94 H HA 0.699 5.255 4.556 -0.000 0.000 0.316 94 H C -0.078 175.336 175.328 0.143 0.000 1.403 94 H CA -0.738 55.312 56.048 0.003 0.000 1.288 94 H CB 1.833 31.610 29.762 0.024 0.000 1.944 94 H HN 0.630 nan 8.280 nan 0.000 0.629 95 T N -0.576 114.045 114.554 0.111 0.000 2.916 95 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 95 T C -1.326 173.195 174.700 -0.299 0.000 1.119 95 T CA -0.850 61.201 62.100 -0.082 0.000 1.008 95 T CB 1.792 70.588 68.868 -0.120 0.000 1.129 95 T HN 0.257 nan 8.240 nan 0.000 0.480 96 L N 1.575 122.386 121.223 -0.685 0.000 2.386 96 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 96 L C -1.039 175.725 176.870 -0.176 0.000 0.993 96 L CA -0.289 54.281 54.840 -0.450 0.000 0.819 96 L CB 2.096 43.670 42.059 -0.808 0.000 1.294 96 L HN 0.915 nan 8.230 nan 0.000 0.414 97 Q N 3.527 123.320 119.800 -0.011 0.000 2.359 97 Q HA 0.811 5.151 4.340 -0.000 0.000 0.274 97 Q C -1.678 174.285 176.000 -0.062 0.000 1.074 97 Q CA -0.952 54.860 55.803 0.015 0.000 0.810 97 Q CB 3.153 31.895 28.738 0.006 0.000 1.342 97 Q HN 0.466 nan 8.270 nan 0.000 0.427 98 V N 2.246 122.062 119.914 -0.163 0.000 2.841 98 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 98 V C -0.957 175.011 176.094 -0.211 0.000 1.090 98 V CA -0.788 61.241 62.300 -0.452 0.000 0.930 98 V CB 2.321 33.365 31.823 -1.298 0.000 1.014 98 V HN 0.758 nan 8.190 nan 0.000 0.425 99 I N 5.659 126.113 120.570 -0.193 0.000 2.499 99 I HA 0.760 4.930 4.170 -0.000 0.000 0.288 99 I C -1.782 174.279 176.117 -0.092 0.000 1.048 99 I CA -0.782 60.507 61.300 -0.017 0.000 1.062 99 I CB 1.700 39.773 38.000 0.121 0.000 1.238 99 I HN 0.727 nan 8.210 nan 0.000 0.426 100 L N 6.077 127.196 121.223 -0.172 0.000 2.466 100 L HA 1.138 5.478 4.340 -0.000 0.000 0.258 100 L C -0.647 176.013 176.870 -0.351 0.000 0.973 100 L CA -0.123 54.475 54.840 -0.403 0.000 0.826 100 L CB 1.629 43.092 42.059 -0.993 0.000 1.372 100 L HN 0.708 nan 8.230 nan 0.000 0.409 101 G N -0.161 108.187 108.800 -0.754 0.000 2.321 101 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 101 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 101 G C -1.472 173.030 174.900 -0.665 0.000 1.287 101 G CA -0.117 44.685 45.100 -0.496 0.000 0.846 101 G HN 1.471 nan 8.290 nan 0.000 0.508 102 c N -1.381 117.122 118.600 -0.161 0.000 2.898 102 c HA 0.915 5.485 4.570 -0.000 0.000 0.304 102 c C -0.583 173.620 174.090 0.188 0.000 1.237 102 c CA -0.999 55.343 56.329 0.022 0.000 1.529 102 c CB 1.484 44.003 42.510 0.015 0.000 2.021 102 c HN 1.016 nan 8.230 nan 0.000 0.474 103 E N 1.574 121.900 120.200 0.210 0.000 2.216 103 E HA 0.499 4.849 4.350 -0.000 0.000 0.260 103 E C -1.364 175.304 176.600 0.114 0.000 0.880 103 E CA -0.359 56.146 56.400 0.175 0.000 0.765 103 E CB 1.420 31.220 29.700 0.166 0.000 1.174 103 E HN 0.841 nan 8.360 nan 0.000 0.417 104 M N 4.162 123.826 119.600 0.106 0.000 2.129 104 M HA 0.241 4.721 4.480 -0.000 0.000 0.348 104 M C -0.585 175.740 176.300 0.041 0.000 1.116 104 M CA -0.637 54.713 55.300 0.083 0.000 1.022 104 M CB 1.042 33.710 32.600 0.114 0.000 1.599 104 M HN 0.456 nan 8.290 nan 0.000 0.449 105 Q N 2.306 122.119 119.800 0.023 0.000 2.318 105 Q HA 0.208 4.548 4.340 -0.000 0.000 0.222 105 Q C 1.172 177.166 176.000 -0.010 0.000 1.003 105 Q CA 0.646 56.444 55.803 -0.009 0.000 0.936 105 Q CB 0.496 29.231 28.738 -0.004 0.000 1.204 105 Q HN 0.880 nan 8.270 nan 0.000 0.524 106 E N 1.484 121.665 120.200 -0.032 0.000 2.086 106 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 106 E C 0.955 177.558 176.600 0.005 0.000 1.012 106 E CA 1.993 58.381 56.400 -0.021 0.000 0.812 106 E CB -0.783 28.901 29.700 -0.028 0.000 0.743 106 E HN 0.769 nan 8.360 nan 0.000 0.453 107 D N -0.411 119.992 120.400 0.004 0.000 2.371 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 107 D C 0.156 176.467 176.300 0.019 0.000 1.049 107 D CA 0.765 54.771 54.000 0.011 0.000 0.907 107 D CB -0.305 40.499 40.800 0.006 0.000 0.891 107 D HN 0.430 nan 8.370 nan 0.000 0.531 108 N N -0.639 118.077 118.700 0.026 0.000 2.972 108 N HA -0.210 4.530 4.740 -0.000 0.000 0.225 108 N C -0.153 175.378 175.510 0.034 0.000 0.883 108 N CA 1.192 54.264 53.050 0.037 0.000 1.010 108 N CB -1.642 36.865 38.487 0.034 0.000 1.052 108 N HN 0.495 nan 8.380 nan 0.000 0.598 109 S N -0.703 115.012 115.700 0.026 0.000 2.566 109 S HA 0.436 4.906 4.470 -0.000 0.000 0.280 109 S C 0.406 175.027 174.600 0.035 0.000 1.343 109 S CA 0.153 58.369 58.200 0.026 0.000 1.036 109 S CB 1.372 64.583 63.200 0.019 0.000 0.866 109 S HN 0.190 nan 8.310 nan 0.000 0.526 110 T N 1.571 116.148 114.554 0.039 0.000 2.908 110 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 110 T C -0.933 173.804 174.700 0.061 0.000 1.034 110 T CA -0.535 61.596 62.100 0.052 0.000 1.010 110 T CB 1.667 70.564 68.868 0.048 0.000 1.068 110 T HN 0.792 nan 8.240 nan 0.000 0.481 111 E N 0.399 120.653 120.200 0.090 0.000 2.234 111 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 111 E C -0.484 176.224 176.600 0.181 0.000 0.877 111 E CA -0.511 55.960 56.400 0.118 0.000 0.758 111 E CB 1.271 31.039 29.700 0.113 0.000 1.170 111 E HN 0.798 nan 8.360 nan 0.000 0.415 112 G N 2.459 111.370 108.800 0.186 0.000 2.473 112 G HA2 0.642 4.602 3.960 -0.000 0.000 0.321 112 G HA3 0.642 4.602 3.960 -0.000 0.000 0.321 112 G C -1.557 173.547 174.900 0.340 0.000 1.200 112 G CA -0.698 44.519 45.100 0.194 0.000 0.963 112 G HN 0.495 nan 8.290 nan 0.000 0.483 113 Y N -1.968 118.479 120.300 0.245 0.000 2.571 113 Y HA 0.793 5.343 4.550 0.000 0.000 0.341 113 Y C -1.828 174.310 175.900 0.397 0.000 1.076 113 Y CA -2.524 55.744 58.100 0.281 0.000 1.029 113 Y CB 1.948 40.503 38.460 0.159 0.000 1.308 113 Y HN 0.587 nan 8.280 nan 0.000 0.461 114 W N 3.664 125.189 121.300 0.375 0.000 3.216 114 W HA 0.563 5.223 4.660 -0.000 0.000 0.335 114 W C -2.167 174.534 176.519 0.304 0.000 1.077 114 W CA -1.216 56.288 57.345 0.265 0.000 1.252 114 W CB 2.400 32.042 29.460 0.303 0.000 1.312 114 W HN 0.792 nan 8.180 nan 0.000 0.446 115 K N 4.247 124.888 120.400 0.401 0.000 2.422 115 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 115 K C -1.601 175.078 176.600 0.131 0.000 0.933 115 K CA -0.876 55.627 56.287 0.361 0.000 0.798 115 K CB 3.006 35.664 32.500 0.263 0.000 1.238 115 K HN 0.180 nan 8.250 nan 0.000 0.428 116 Y N -0.516 119.973 120.300 0.315 0.000 2.377 116 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 116 Y C 0.613 176.642 175.900 0.216 0.000 1.011 116 Y CA -0.684 57.558 58.100 0.235 0.000 1.093 116 Y CB 2.363 41.001 38.460 0.297 0.000 1.201 116 Y HN 0.694 nan 8.280 nan 0.000 0.455 117 G N 2.536 111.500 108.800 0.273 0.000 2.605 117 G HA2 0.332 4.292 3.960 -0.000 0.000 0.304 117 G HA3 0.332 4.292 3.960 -0.000 0.000 0.304 117 G C -2.128 172.884 174.900 0.186 0.000 1.333 117 G CA -0.436 44.791 45.100 0.212 0.000 0.973 117 G HN 0.455 nan 8.290 nan 0.000 0.507 118 Y N 2.663 122.972 120.300 0.015 0.000 2.327 118 Y HA 0.273 4.823 4.550 -0.000 0.000 0.336 118 Y C 0.691 176.581 175.900 -0.015 0.000 1.035 118 Y CA -0.758 57.273 58.100 -0.116 0.000 1.165 118 Y CB 0.958 39.134 38.460 -0.474 0.000 1.181 118 Y HN 0.687 nan 8.280 nan 0.000 0.494 119 D N 4.505 124.625 120.400 -0.467 0.000 2.701 119 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 119 D C 1.088 177.313 176.300 -0.125 0.000 1.155 119 D CA 1.742 55.543 54.000 -0.332 0.000 0.649 119 D CB -1.108 39.444 40.800 -0.413 0.000 1.050 119 D HN 1.168 nan 8.370 nan 0.000 0.425 120 G N -0.357 108.405 108.800 -0.063 0.000 2.143 120 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 120 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 120 G C 0.094 175.014 174.900 0.034 0.000 0.991 120 G CA 0.616 45.709 45.100 -0.011 0.000 0.689 120 G HN 0.518 nan 8.290 nan 0.000 0.522 121 Q N -0.286 119.558 119.800 0.074 0.000 2.379 121 Q HA 0.404 4.744 4.340 -0.000 0.000 0.278 121 Q C -1.357 174.755 176.000 0.187 0.000 1.068 121 Q CA -1.237 54.638 55.803 0.120 0.000 0.816 121 Q CB 1.580 30.396 28.738 0.130 0.000 1.387 121 Q HN 0.158 nan 8.270 nan 0.000 0.413 122 D N 1.270 121.776 120.400 0.175 0.000 2.583 122 D HA -0.055 4.585 4.640 -0.000 0.000 0.232 122 D C 0.217 176.694 176.300 0.295 0.000 1.128 122 D CA 1.130 55.256 54.000 0.210 0.000 0.859 122 D CB 0.613 41.507 40.800 0.157 0.000 1.169 122 D HN 0.537 nan 8.370 nan 0.000 0.481 123 H N 1.528 120.714 119.070 0.193 0.000 2.143 123 H HA 0.427 4.983 4.556 -0.000 0.000 0.238 123 H C -0.503 174.894 175.328 0.115 0.000 0.914 123 H CA 0.405 56.555 56.048 0.171 0.000 1.154 123 H CB 0.435 30.320 29.762 0.205 0.000 1.359 123 H HN 0.254 nan 8.280 nan 0.000 0.493 124 L N 1.163 122.537 121.223 0.251 0.000 2.431 124 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 124 L C -1.078 176.072 176.870 0.466 0.000 0.978 124 L CA -0.586 54.382 54.840 0.213 0.000 0.822 124 L CB 2.685 44.772 42.059 0.046 0.000 1.310 124 L HN 0.213 nan 8.230 nan 0.000 0.409 125 E N 2.411 122.865 120.200 0.422 0.000 2.191 125 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 125 E C -1.514 175.357 176.600 0.453 0.000 0.881 125 E CA -0.808 55.852 56.400 0.432 0.000 0.757 125 E CB 1.549 31.396 29.700 0.244 0.000 1.147 125 E HN 0.392 nan 8.360 nan 0.000 0.414 126 F N 4.580 124.736 119.950 0.343 0.000 2.495 126 F HA 0.218 4.745 4.527 -0.000 0.000 0.365 126 F C -0.668 175.072 175.800 -0.100 0.000 1.090 126 F CA -0.757 57.191 58.000 -0.087 0.000 1.235 126 F CB 0.454 39.437 39.000 -0.028 0.000 1.119 126 F HN 0.417 nan 8.300 nan 0.000 0.562 127 C N 9.941 128.634 119.300 -1.011 0.000 2.301 127 C HA 0.266 4.726 4.460 -0.000 0.000 0.313 127 C C -1.134 173.165 174.990 -1.152 0.000 1.121 127 C CA -0.880 57.673 59.018 -0.776 0.000 1.507 127 C CB 0.506 28.005 27.740 -0.403 0.000 1.975 127 C HN 0.692 nan 8.230 nan 0.000 0.425 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 1.119 178.216 177.300 -0.339 0.000 1.153 128 P CA 1.559 64.258 63.100 -0.668 0.000 0.858 128 P CB 0.165 31.734 31.700 -0.219 0.000 0.789 129 D N -1.611 118.639 120.400 -0.251 0.000 2.378 129 D HA -0.058 4.582 4.640 -0.000 0.000 0.222 129 D C 1.051 177.265 176.300 -0.144 0.000 0.980 129 D CA 1.468 55.379 54.000 -0.148 0.000 0.907 129 D CB -0.278 40.459 40.800 -0.104 0.000 0.899 129 D HN 0.343 nan 8.370 nan 0.000 0.527 130 T N -2.771 111.657 114.554 -0.211 0.000 3.209 130 T HA 0.217 4.567 4.350 -0.000 0.000 0.295 130 T C 1.099 175.695 174.700 -0.174 0.000 0.977 130 T CA -0.384 61.622 62.100 -0.156 0.000 0.922 130 T CB -0.043 68.746 68.868 -0.132 0.000 1.152 130 T HN 0.047 nan 8.240 nan 0.000 0.527 131 L N 2.155 123.231 121.223 -0.245 0.000 3.851 131 L HA -0.239 4.101 4.340 -0.000 0.000 0.438 131 L C -0.402 176.341 176.870 -0.212 0.000 1.171 131 L CA 1.057 55.785 54.840 -0.186 0.000 0.895 131 L CB -1.983 40.051 42.059 -0.041 0.000 1.800 131 L HN 0.696 nan 8.230 nan 0.000 0.960 132 D N -2.834 117.340 120.400 -0.376 0.000 2.781 132 D HA 0.617 5.257 4.640 -0.000 0.000 0.295 132 D C -0.638 175.440 176.300 -0.370 0.000 1.143 132 D CA -0.689 53.186 54.000 -0.208 0.000 1.076 132 D CB 0.772 41.561 40.800 -0.018 0.000 1.444 132 D HN 0.049 nan 8.370 nan 0.000 0.567 133 W N -0.370 120.963 121.300 0.055 0.000 2.882 133 W HA 0.461 5.121 4.660 -0.000 0.000 0.345 133 W C -0.164 176.282 176.519 -0.122 0.000 1.125 133 W CA -0.802 56.571 57.345 0.047 0.000 1.167 133 W CB 2.176 31.698 29.460 0.103 0.000 1.431 133 W HN 0.473 nan 8.180 nan 0.000 0.543 134 R N 1.149 121.710 120.500 0.103 0.000 2.393 134 R HA 0.723 5.063 4.340 -0.000 0.000 0.315 134 R C -0.585 175.640 176.300 -0.125 0.000 0.952 134 R CA -0.626 55.438 56.100 -0.061 0.000 0.842 134 R CB 1.435 31.733 30.300 -0.003 0.000 1.163 134 R HN 0.351 nan 8.270 nan 0.000 0.450 135 A N 2.984 125.575 122.820 -0.382 0.000 2.409 135 A HA 0.450 4.770 4.320 -0.000 0.000 0.267 135 A C 1.107 178.629 177.584 -0.104 0.000 1.127 135 A CA -0.035 51.759 52.037 -0.404 0.000 0.795 135 A CB 0.679 19.145 19.000 -0.890 0.000 1.061 135 A HN 1.003 nan 8.150 nan 0.000 0.502 136 A N 2.326 125.119 122.820 -0.046 0.000 2.167 136 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 136 A C 0.720 178.369 177.584 0.108 0.000 1.151 136 A CA 1.216 53.292 52.037 0.066 0.000 0.735 136 A CB -0.289 18.776 19.000 0.108 0.000 0.802 136 A HN 0.967 nan 8.150 nan 0.000 0.467 137 E N -2.818 117.443 120.200 0.102 0.000 2.407 137 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 137 E C -2.789 173.946 176.600 0.226 0.000 1.012 137 E CA -1.820 54.679 56.400 0.164 0.000 0.800 137 E CB 0.568 30.375 29.700 0.179 0.000 1.276 137 E HN -0.134 nan 8.360 nan 0.000 0.452 138 P HA -0.201 nan 4.420 nan 0.000 0.216 138 P C 0.693 178.093 177.300 0.166 0.000 1.157 138 P CA 1.569 64.784 63.100 0.191 0.000 0.880 138 P CB 0.044 31.765 31.700 0.034 0.000 0.791 139 R N -0.845 119.694 120.500 0.064 0.000 2.377 139 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 139 R C 1.861 178.117 176.300 -0.074 0.000 1.075 139 R CA 0.949 56.994 56.100 -0.092 0.000 1.035 139 R CB -0.609 29.562 30.300 -0.214 0.000 0.857 139 R HN 0.198 nan 8.270 nan 0.000 0.475 140 A N -0.294 122.478 122.820 -0.079 0.000 2.147 140 A HA 0.005 4.325 4.320 -0.000 0.000 0.211 140 A C 1.186 178.562 177.584 -0.346 0.000 1.160 140 A CA -0.228 51.535 52.037 -0.456 0.000 0.781 140 A CB -0.326 18.086 19.000 -0.980 0.000 0.842 140 A HN 0.341 nan 8.150 nan 0.000 0.475 141 W N 0.964 122.125 121.300 -0.232 0.000 2.342 141 W HA -0.073 4.587 4.660 -0.000 0.000 0.297 141 W C -0.822 175.584 176.519 -0.189 0.000 1.213 141 W CA 2.045 59.282 57.345 -0.179 0.000 1.251 141 W CB -1.391 27.999 29.460 -0.117 0.000 1.136 141 W HN 0.322 nan 8.180 nan 0.000 0.526 142 P HA -0.172 nan 4.420 nan 0.000 0.213 142 P C 1.621 178.799 177.300 -0.204 0.000 1.170 142 P CA 2.854 65.913 63.100 -0.069 0.000 0.898 142 P CB -0.368 31.283 31.700 -0.081 0.000 0.787 143 T N -0.158 114.187 114.554 -0.349 0.000 2.759 143 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 143 T C 1.742 175.908 174.700 -0.890 0.000 1.042 143 T CA 1.443 63.125 62.100 -0.697 0.000 1.140 143 T CB -0.553 67.797 68.868 -0.864 0.000 0.864 143 T HN 0.232 nan 8.240 nan 0.000 0.455 144 K N 0.880 120.885 120.400 -0.659 0.000 2.020 144 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 144 K C 2.223 178.664 176.600 -0.265 0.000 1.050 144 K CA 1.382 57.352 56.287 -0.528 0.000 0.929 144 K CB -0.359 31.789 32.500 -0.585 0.000 0.714 144 K HN 0.310 nan 8.250 nan 0.000 0.443 145 L N 0.636 121.764 121.223 -0.159 0.000 2.017 145 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 145 L C 2.736 179.608 176.870 0.003 0.000 1.073 145 L CA 1.668 56.500 54.840 -0.013 0.000 0.745 145 L CB -0.678 41.407 42.059 0.045 0.000 0.894 145 L HN 0.410 nan 8.230 nan 0.000 0.432 146 E N -0.199 119.961 120.200 -0.066 0.000 2.130 146 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 146 E C 2.061 178.749 176.600 0.146 0.000 0.998 146 E CA 1.675 58.079 56.400 0.006 0.000 0.806 146 E CB -0.048 29.619 29.700 -0.054 0.000 0.738 146 E HN 0.442 nan 8.360 nan 0.000 0.459 147 W N 0.806 121.990 121.300 -0.194 0.000 2.523 147 W HA 0.055 4.715 4.660 0.000 0.000 0.278 147 W C 1.764 178.300 176.519 0.027 0.000 1.236 147 W CA 0.482 57.670 57.345 -0.261 0.000 1.306 147 W CB -0.367 28.610 29.460 -0.806 0.000 1.101 147 W HN 0.189 nan 8.180 nan 0.000 0.577 148 E N -0.046 120.350 120.200 0.326 0.000 2.427 148 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 148 E C 2.122 178.866 176.600 0.240 0.000 1.028 148 E CA 0.421 57.034 56.400 0.354 0.000 0.864 148 E CB 0.115 29.991 29.700 0.293 0.000 0.813 148 E HN 0.006 nan 8.360 nan 0.000 0.514 149 R N 0.140 120.760 120.500 0.200 0.000 2.062 149 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 149 R C 2.033 178.433 176.300 0.166 0.000 1.125 149 R CA 1.234 57.425 56.100 0.152 0.000 0.966 149 R CB -1.164 29.211 30.300 0.125 0.000 0.861 149 R HN 0.292 nan 8.270 nan 0.000 0.433 150 H N 1.657 120.784 119.070 0.095 0.000 2.321 150 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 150 H C 0.681 176.051 175.328 0.071 0.000 1.102 150 H CA 2.660 58.749 56.048 0.068 0.000 1.266 150 H CB 0.295 30.086 29.762 0.048 0.000 1.363 150 H HN 0.014 nan 8.280 nan 0.000 0.492 151 K N -2.356 118.133 120.400 0.147 0.000 3.658 151 K HA -0.257 4.063 4.320 -0.000 0.000 0.372 151 K C 1.761 178.385 176.600 0.040 0.000 0.598 151 K CA 1.798 58.131 56.287 0.076 0.000 1.635 151 K CB -1.995 30.505 32.500 0.000 0.000 1.178 151 K HN 0.407 nan 8.250 nan 0.000 0.470 152 I N 1.125 121.628 120.570 -0.112 0.000 2.113 152 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 152 I C 2.812 178.997 176.117 0.114 0.000 1.070 152 I CA 1.875 63.140 61.300 -0.059 0.000 1.332 152 I CB -0.343 37.516 38.000 -0.236 0.000 1.044 152 I HN 0.294 nan 8.210 nan 0.000 0.402 153 R N 1.160 121.847 120.500 0.312 0.000 2.162 153 R HA -0.316 4.024 4.340 -0.000 0.000 0.245 153 R C 2.320 178.661 176.300 0.068 0.000 1.129 153 R CA 2.470 58.639 56.100 0.114 0.000 0.940 153 R CB -0.513 29.787 30.300 -0.000 0.000 0.875 153 R HN 0.420 nan 8.270 nan 0.000 0.437 154 A N 1.052 124.011 122.820 0.232 0.000 1.883 154 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 154 A C 2.220 179.824 177.584 0.034 0.000 1.186 154 A CA 1.856 53.923 52.037 0.050 0.000 0.624 154 A CB -0.575 18.478 19.000 0.087 0.000 0.822 154 A HN 0.484 nan 8.150 nan 0.000 0.444 155 R N -0.503 120.032 120.500 0.058 0.000 2.105 155 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 155 R C 2.442 178.764 176.300 0.038 0.000 1.135 155 R CA 1.644 57.775 56.100 0.051 0.000 0.967 155 R CB -0.424 29.896 30.300 0.033 0.000 0.861 155 R HN 0.716 nan 8.270 nan 0.000 0.442 156 Q N 0.605 120.408 119.800 0.005 0.000 2.016 156 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 156 Q C 1.852 177.863 176.000 0.019 0.000 0.978 156 Q CA 1.422 57.229 55.803 0.007 0.000 0.833 156 Q CB -0.256 28.467 28.738 -0.024 0.000 0.895 156 Q HN 0.493 nan 8.270 nan 0.000 0.427 157 N N 0.581 119.184 118.700 -0.163 0.000 2.094 157 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 157 N C 1.912 177.467 175.510 0.076 0.000 1.023 157 N CA 0.942 53.812 53.050 -0.301 0.000 0.857 157 N CB -0.142 37.573 38.487 -1.286 0.000 1.013 157 N HN 0.144 nan 8.380 nan 0.000 0.426 158 R N 1.140 121.720 120.500 0.133 0.000 2.073 158 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 158 R C 2.263 178.682 176.300 0.197 0.000 1.134 158 R CA 1.359 57.630 56.100 0.286 0.000 0.952 158 R CB -0.221 30.224 30.300 0.240 0.000 0.850 158 R HN 0.152 nan 8.270 nan 0.000 0.433 159 A N 0.233 123.143 122.820 0.151 0.000 1.917 159 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 159 A C 2.045 179.722 177.584 0.155 0.000 1.182 159 A CA 1.610 53.721 52.037 0.123 0.000 0.633 159 A CB -0.988 18.071 19.000 0.099 0.000 0.819 159 A HN 0.654 nan 8.150 nan 0.000 0.448 160 Y N 0.567 120.958 120.300 0.152 0.000 2.114 160 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 160 Y C 1.990 178.016 175.900 0.209 0.000 1.143 160 Y CA 1.901 60.120 58.100 0.198 0.000 1.135 160 Y CB -0.452 38.204 38.460 0.328 0.000 0.980 160 Y HN 0.213 nan 8.280 nan 0.000 0.499 161 L N -0.119 121.151 121.223 0.077 0.000 2.046 161 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 161 L C 2.417 179.261 176.870 -0.042 0.000 1.077 161 L CA 1.872 56.709 54.840 -0.006 0.000 0.747 161 L CB -0.577 41.639 42.059 0.261 0.000 0.896 161 L HN 0.284 nan 8.230 nan 0.000 0.432 162 E N -0.618 119.597 120.200 0.025 0.000 2.076 162 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 162 E C 2.251 178.842 176.600 -0.014 0.000 0.979 162 E CA 0.732 57.142 56.400 0.018 0.000 0.807 162 E CB 0.206 29.934 29.700 0.046 0.000 0.761 162 E HN 0.312 nan 8.360 nan 0.000 0.454 163 R N 0.421 120.906 120.500 -0.025 0.000 2.038 163 R HA -0.056 4.284 4.340 -0.000 0.000 0.214 163 R C 1.744 178.010 176.300 -0.056 0.000 1.249 163 R CA 0.900 56.986 56.100 -0.022 0.000 1.025 163 R CB 0.071 30.377 30.300 0.009 0.000 0.911 163 R HN 0.000 nan 8.270 nan 0.000 0.456 164 D N 0.889 121.240 120.400 -0.082 0.000 2.088 164 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 164 D C 1.930 178.133 176.300 -0.162 0.000 0.992 164 D CA 1.422 55.377 54.000 -0.075 0.000 0.831 164 D CB -0.905 39.943 40.800 0.080 0.000 0.973 164 D HN 0.303 nan 8.370 nan 0.000 0.447 165 c N 1.500 119.776 118.600 -0.541 0.000 2.349 165 c HA -0.185 4.385 4.570 -0.000 0.000 0.274 165 c C -0.355 173.700 174.090 -0.060 0.000 1.178 165 c CA 1.621 57.751 56.329 -0.332 0.000 1.769 165 c CB -1.334 40.874 42.510 -0.504 0.000 2.047 165 c HN 0.210 nan 8.230 nan 0.000 0.448 166 P HA -0.096 nan 4.420 nan 0.000 0.215 166 P C 1.715 179.031 177.300 0.025 0.000 1.157 166 P CA 2.897 66.000 63.100 0.005 0.000 0.874 166 P CB -0.306 31.393 31.700 -0.001 0.000 0.790 167 A N -0.328 122.499 122.820 0.012 0.000 1.883 167 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 167 A C 2.381 179.994 177.584 0.048 0.000 1.186 167 A CA 1.883 53.937 52.037 0.027 0.000 0.624 167 A CB -1.545 17.468 19.000 0.021 0.000 0.822 167 A HN 0.204 nan 8.150 nan 0.000 0.444 168 Q N -1.063 118.781 119.800 0.073 0.000 2.224 168 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 168 Q C 1.915 177.974 176.000 0.099 0.000 0.970 168 Q CA 1.264 57.130 55.803 0.105 0.000 0.865 168 Q CB -0.142 28.708 28.738 0.186 0.000 0.922 168 Q HN 0.574 nan 8.270 nan 0.000 0.445 169 L N 0.699 121.981 121.223 0.098 0.000 2.056 169 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 169 L C 2.180 179.081 176.870 0.051 0.000 1.078 169 L CA 1.668 56.562 54.840 0.090 0.000 0.749 169 L CB -0.476 41.647 42.059 0.106 0.000 0.901 169 L HN 0.153 nan 8.230 nan 0.000 0.433 170 Q N -0.116 119.711 119.800 0.045 0.000 2.002 170 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 170 Q C 2.192 178.205 176.000 0.023 0.000 0.988 170 Q CA 2.374 58.193 55.803 0.027 0.000 0.843 170 Q CB -0.570 28.186 28.738 0.030 0.000 0.908 170 Q HN 0.691 nan 8.270 nan 0.000 0.420 171 Q N 0.246 120.066 119.800 0.034 0.000 2.112 171 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 171 Q C 2.308 178.337 176.000 0.048 0.000 0.987 171 Q CA 1.189 57.015 55.803 0.038 0.000 0.858 171 Q CB -0.273 28.489 28.738 0.040 0.000 0.905 171 Q HN 0.327 nan 8.270 nan 0.000 0.420 172 L N 0.160 121.407 121.223 0.040 0.000 2.141 172 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 172 L C 2.228 179.169 176.870 0.119 0.000 1.094 172 L CA 0.699 55.584 54.840 0.076 0.000 0.763 172 L CB -0.252 41.792 42.059 -0.024 0.000 0.908 172 L HN 0.272 nan 8.230 nan 0.000 0.437 173 L N -0.707 120.518 121.223 0.003 0.000 2.007 173 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 173 L C 2.502 179.327 176.870 -0.075 0.000 1.073 173 L CA 1.297 56.074 54.840 -0.105 0.000 0.744 173 L CB -0.552 41.396 42.059 -0.184 0.000 0.898 173 L HN 0.229 nan 8.230 nan 0.000 0.435 174 E N 0.160 120.345 120.200 -0.025 0.000 2.097 174 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 174 E C 2.054 178.670 176.600 0.027 0.000 1.000 174 E CA 1.301 57.698 56.400 -0.006 0.000 0.804 174 E CB -0.235 29.472 29.700 0.012 0.000 0.740 174 E HN 0.214 nan 8.360 nan 0.000 0.454 175 L N 0.048 121.327 121.223 0.093 0.000 2.456 175 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 175 L C 1.849 178.897 176.870 0.296 0.000 1.148 175 L CA 1.463 56.423 54.840 0.201 0.000 0.825 175 L CB -0.113 42.094 42.059 0.246 0.000 0.937 175 L HN 0.110 nan 8.230 nan 0.000 0.450 176 G N -1.765 107.048 108.800 0.022 0.000 2.673 176 G HA2 0.005 3.965 3.960 -0.000 0.000 0.208 176 G HA3 0.005 3.965 3.960 -0.000 0.000 0.208 176 G C 0.960 175.648 174.900 -0.354 0.000 1.128 176 G CA 0.144 44.941 45.100 -0.503 0.000 0.805 176 G HN 0.404 nan 8.290 nan 0.000 0.526 177 R N 0.664 121.044 120.500 -0.199 0.000 3.924 177 R HA 0.360 4.700 4.340 -0.000 0.000 0.279 177 R C 1.365 177.595 176.300 -0.117 0.000 0.562 177 R CA 1.561 57.579 56.100 -0.138 0.000 1.007 177 R CB -1.824 28.431 30.300 -0.075 0.000 0.920 177 R HN 1.626 nan 8.270 nan 0.000 0.332 178 G N -0.550 108.165 108.800 -0.141 0.000 4.025 178 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.195 178 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.195 178 G C 0.901 175.718 174.900 -0.138 0.000 1.546 178 G CA 0.325 45.362 45.100 -0.105 0.000 1.007 178 G HN 1.062 nan 8.290 nan 0.000 0.388 179 V N 1.234 121.011 119.914 -0.229 0.000 3.645 179 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 179 V C 1.957 177.808 176.094 -0.405 0.000 1.356 179 V CA 1.251 63.395 62.300 -0.260 0.000 1.051 179 V CB 1.076 32.804 31.823 -0.158 0.000 0.828 179 V HN 0.303 nan 8.190 nan 0.000 0.441 180 L N 1.229 122.138 121.223 -0.524 0.000 2.298 180 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 180 L C 1.748 178.559 176.870 -0.100 0.000 1.084 180 L CA 1.688 56.261 54.840 -0.444 0.000 0.816 180 L CB -0.069 41.559 42.059 -0.717 0.000 0.967 180 L HN 0.482 nan 8.230 nan 0.000 0.460 181 D N -1.508 118.832 120.400 -0.099 0.000 2.395 181 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 181 D C 0.672 177.002 176.300 0.051 0.000 1.110 181 D CA -0.173 53.839 54.000 0.020 0.000 0.835 181 D CB -0.205 40.591 40.800 -0.007 0.000 0.965 181 D HN 0.253 nan 8.370 nan 0.000 0.505 182 Q N 2.656 122.450 119.800 -0.010 0.000 2.359 182 Q HA 0.022 4.362 4.340 -0.000 0.000 0.249 182 Q C -0.440 175.590 176.000 0.051 0.000 1.181 182 Q CA -0.028 55.760 55.803 -0.025 0.000 0.897 182 Q CB 0.117 28.785 28.738 -0.117 0.000 1.424 182 Q HN 0.314 nan 8.270 nan 0.000 0.478 183 Q N 1.715 121.609 119.800 0.158 0.000 2.278 183 Q HA 0.492 4.832 4.340 -0.000 0.000 0.257 183 Q C -0.860 175.273 176.000 0.221 0.000 0.928 183 Q CA -0.874 55.110 55.803 0.302 0.000 0.932 183 Q CB 1.801 30.718 28.738 0.298 0.000 1.221 183 Q HN 0.369 nan 8.270 nan 0.000 0.434 184 V N 4.375 124.437 119.914 0.247 0.000 2.398 184 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 184 V C -2.292 173.847 176.094 0.075 0.000 1.026 184 V CA -2.516 59.864 62.300 0.133 0.000 0.868 184 V CB 1.705 33.584 31.823 0.093 0.000 0.982 184 V HN 0.819 nan 8.190 nan 0.000 0.443 185 P HA 0.310 nan 4.420 nan 0.000 0.272 185 P C -2.851 174.347 177.300 -0.170 0.000 1.223 185 P CA -1.395 61.575 63.100 -0.215 0.000 0.784 185 P CB 0.463 32.106 31.700 -0.095 0.000 0.923 186 P HA 0.194 nan 4.420 nan 0.000 0.282 186 P C -0.722 176.524 177.300 -0.091 0.000 1.249 186 P CA -0.476 62.527 63.100 -0.162 0.000 0.806 186 P CB 0.747 32.193 31.700 -0.424 0.000 0.984 187 L N 4.218 125.428 121.223 -0.022 0.000 2.353 187 L HA 0.217 4.557 4.340 -0.000 0.000 0.269 187 L C -0.636 176.229 176.870 -0.008 0.000 1.085 187 L CA -0.621 54.215 54.840 -0.007 0.000 0.938 187 L CB -0.088 41.985 42.059 0.023 0.000 1.312 187 L HN 0.017 nan 8.230 nan 0.000 0.429 188 V N 4.751 124.643 119.914 -0.036 0.000 2.637 188 V HA 0.278 4.398 4.120 -0.000 0.000 0.296 188 V C 0.328 176.424 176.094 0.003 0.000 1.046 188 V CA -0.238 62.040 62.300 -0.036 0.000 1.066 188 V CB 0.646 32.426 31.823 -0.071 0.000 0.968 188 V HN 0.630 nan 8.190 nan 0.000 0.483 189 K N 3.631 124.045 120.400 0.023 0.000 2.668 189 K HA 0.429 4.749 4.320 -0.000 0.000 0.246 189 K C -1.431 175.211 176.600 0.069 0.000 0.976 189 K CA -0.601 55.719 56.287 0.055 0.000 0.902 189 K CB 2.245 34.785 32.500 0.067 0.000 1.172 189 K HN 0.442 nan 8.250 nan 0.000 0.452 190 V N 2.769 122.744 119.914 0.101 0.000 2.427 190 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 190 V C 0.677 176.847 176.094 0.126 0.000 1.046 190 V CA 0.070 62.457 62.300 0.144 0.000 0.970 190 V CB 1.076 33.049 31.823 0.250 0.000 1.001 190 V HN 0.771 nan 8.190 nan 0.000 0.476 191 T N 3.685 118.275 114.554 0.061 0.000 2.804 191 T HA 0.706 5.056 4.350 -0.000 0.000 0.272 191 T C -1.087 173.583 174.700 -0.050 0.000 0.986 191 T CA -0.428 61.673 62.100 0.002 0.000 0.999 191 T CB 1.311 70.188 68.868 0.016 0.000 1.307 191 T HN 1.043 nan 8.240 nan 0.000 0.586 192 H N 0.770 119.651 119.070 -0.315 0.000 3.141 192 H HA 0.269 4.825 4.556 -0.000 0.000 0.309 192 H C -2.045 173.148 175.328 -0.225 0.000 1.083 192 H CA -0.707 55.138 56.048 -0.338 0.000 1.466 192 H CB -0.468 28.925 29.762 -0.615 0.000 2.095 192 H HN 0.757 nan 8.280 nan 0.000 0.467 193 H N 3.368 122.234 119.070 -0.340 0.000 2.489 193 H HA 0.648 5.204 4.556 -0.000 0.000 0.322 193 H C -1.040 174.097 175.328 -0.318 0.000 1.091 193 H CA -0.302 55.546 56.048 -0.334 0.000 1.291 193 H CB 1.091 30.726 29.762 -0.212 0.000 1.436 193 H HN 0.497 nan 8.280 nan 0.000 0.480 194 V N 5.153 124.593 119.914 -0.790 0.000 2.715 194 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 194 V C 0.007 175.718 176.094 -0.638 0.000 1.054 194 V CA -0.202 61.730 62.300 -0.613 0.000 0.928 194 V CB 1.745 33.340 31.823 -0.381 0.000 1.007 194 V HN 1.106 nan 8.190 nan 0.000 0.437 195 T N -1.394 112.923 114.554 -0.395 0.000 2.792 195 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 195 T C 0.906 175.520 174.700 -0.144 0.000 1.310 195 T CA 0.086 62.038 62.100 -0.248 0.000 1.007 195 T CB 1.477 70.218 68.868 -0.211 0.000 1.335 195 T HN 0.688 nan 8.240 nan 0.000 0.504 196 S N 1.061 116.706 115.700 -0.092 0.000 2.368 196 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 196 S C 2.021 176.587 174.600 -0.057 0.000 1.030 196 S CA 1.484 59.648 58.200 -0.061 0.000 0.999 196 S CB -1.268 61.907 63.200 -0.042 0.000 0.844 196 S HN 0.751 nan 8.310 nan 0.000 0.459 197 S N 1.022 116.686 115.700 -0.059 0.000 2.377 197 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 197 S C 0.894 175.460 174.600 -0.057 0.000 1.042 197 S CA 1.328 59.498 58.200 -0.050 0.000 1.086 197 S CB -0.706 62.466 63.200 -0.048 0.000 0.995 197 S HN 0.767 nan 8.310 nan 0.000 0.428 198 V N -0.829 119.035 119.914 -0.083 0.000 3.301 198 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 198 V C -1.832 174.182 176.094 -0.134 0.000 1.549 198 V CA -0.787 61.460 62.300 -0.088 0.000 1.061 198 V CB 1.743 33.520 31.823 -0.078 0.000 1.154 198 V HN 0.290 nan 8.190 nan 0.000 0.466 199 T N 2.483 116.963 114.554 -0.123 0.000 2.770 199 T HA 0.576 4.926 4.350 -0.000 0.000 0.283 199 T C -0.527 174.080 174.700 -0.155 0.000 0.988 199 T CA -0.158 61.849 62.100 -0.155 0.000 0.957 199 T CB 1.086 69.907 68.868 -0.079 0.000 0.930 199 T HN 0.849 nan 8.240 nan 0.000 0.443 200 T N 4.663 119.120 114.554 -0.162 0.000 2.795 200 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 200 T C 0.003 174.630 174.700 -0.123 0.000 0.980 200 T CA -0.643 61.374 62.100 -0.138 0.000 1.012 200 T CB 0.470 69.294 68.868 -0.073 0.000 0.936 200 T HN 0.333 nan 8.240 nan 0.000 0.457 201 L N 3.419 124.532 121.223 -0.183 0.000 2.295 201 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 201 L C 0.466 177.420 176.870 0.139 0.000 1.035 201 L CA -0.821 53.960 54.840 -0.098 0.000 0.806 201 L CB 1.319 43.167 42.059 -0.351 0.000 1.214 201 L HN 0.433 nan 8.230 nan 0.000 0.426 202 R N 2.788 123.403 120.500 0.190 0.000 2.409 202 R HA 0.407 4.747 4.340 -0.000 0.000 0.313 202 R C -1.415 174.988 176.300 0.171 0.000 0.953 202 R CA -0.445 55.749 56.100 0.157 0.000 0.849 202 R CB 1.615 31.860 30.300 -0.092 0.000 1.171 202 R HN 0.737 nan 8.270 nan 0.000 0.458 203 c N 6.488 125.146 118.600 0.095 0.000 2.225 203 c HA 0.508 5.078 4.570 -0.000 0.000 0.323 203 c C -0.174 173.915 174.090 -0.002 0.000 1.164 203 c CA -0.653 55.619 56.329 -0.095 0.000 1.565 203 c CB -0.418 41.743 42.510 -0.582 0.000 2.124 203 c HN 0.859 nan 8.230 nan 0.000 0.461 204 R N 4.189 124.742 120.500 0.089 0.000 2.312 204 R HA 0.612 4.952 4.340 -0.000 0.000 0.311 204 R C -0.120 176.223 176.300 0.071 0.000 1.004 204 R CA -0.098 56.111 56.100 0.182 0.000 0.902 204 R CB 1.285 31.751 30.300 0.277 0.000 1.073 204 R HN 0.783 nan 8.270 nan 0.000 0.457 205 A N 5.178 128.021 122.820 0.038 0.000 2.280 205 A HA 0.368 4.688 4.320 -0.000 0.000 0.320 205 A C -0.162 177.472 177.584 0.084 0.000 1.366 205 A CA -0.624 51.377 52.037 -0.060 0.000 0.938 205 A CB 0.229 19.064 19.000 -0.275 0.000 1.157 205 A HN 0.622 nan 8.150 nan 0.000 0.536 206 L N 1.803 123.087 121.223 0.103 0.000 2.399 206 L HA 0.286 4.626 4.340 -0.000 0.000 0.265 206 L C 0.241 177.249 176.870 0.229 0.000 1.089 206 L CA -0.963 53.978 54.840 0.169 0.000 0.802 206 L CB 0.455 42.579 42.059 0.108 0.000 1.180 206 L HN 0.750 nan 8.230 nan 0.000 0.454 207 N N 1.740 120.551 118.700 0.185 0.000 2.770 207 N HA -0.267 4.473 4.740 -0.000 0.000 0.283 207 N C -0.987 174.643 175.510 0.200 0.000 1.009 207 N CA 0.954 54.081 53.050 0.128 0.000 0.828 207 N CB -1.343 37.184 38.487 0.066 0.000 0.939 207 N HN 0.575 nan 8.380 nan 0.000 0.580 208 Y N -1.579 118.775 120.300 0.089 0.000 2.686 208 Y HA 0.800 5.350 4.550 -0.000 0.000 0.330 208 Y C -0.548 175.545 175.900 0.322 0.000 1.082 208 Y CA -1.585 56.581 58.100 0.109 0.000 1.158 208 Y CB 1.330 39.778 38.460 -0.020 0.000 1.333 208 Y HN 0.123 nan 8.280 nan 0.000 0.519 209 Y N 1.726 122.175 120.300 0.248 0.000 2.465 209 Y HA 0.417 4.967 4.550 -0.000 0.000 0.323 209 Y C -3.026 173.073 175.900 0.331 0.000 1.191 209 Y CA -2.466 55.766 58.100 0.218 0.000 1.082 209 Y CB 1.894 40.445 38.460 0.152 0.000 1.334 209 Y HN 0.558 nan 8.280 nan 0.000 0.449 210 P HA 0.093 nan 4.420 nan 0.000 0.327 210 P C -0.407 176.687 177.300 -0.343 0.000 1.342 210 P CA 0.696 63.387 63.100 -0.681 0.000 0.761 210 P CB 1.091 32.468 31.700 -0.538 0.000 1.675 211 Q N -1.673 117.819 119.800 -0.513 0.000 2.297 211 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 211 Q C 1.163 177.095 176.000 -0.112 0.000 0.931 211 Q CA 0.209 55.695 55.803 -0.528 0.000 0.885 211 Q CB -0.185 28.080 28.738 -0.788 0.000 0.991 211 Q HN 0.402 nan 8.270 nan 0.000 0.498 212 N N 1.579 120.194 118.700 -0.141 0.000 2.447 212 N HA 0.084 4.824 4.740 -0.000 0.000 0.263 212 N C -1.019 174.460 175.510 -0.052 0.000 1.226 212 N CA 0.679 53.669 53.050 -0.101 0.000 0.906 212 N CB 0.454 38.850 38.487 -0.151 0.000 1.060 212 N HN 0.202 nan 8.380 nan 0.000 0.468 213 I N 1.114 121.673 120.570 -0.017 0.000 2.947 213 I HA 0.204 4.374 4.170 -0.000 0.000 0.301 213 I C -1.307 174.780 176.117 -0.050 0.000 1.453 213 I CA -0.496 60.787 61.300 -0.028 0.000 0.984 213 I CB 2.283 40.265 38.000 -0.030 0.000 1.333 213 I HN 0.297 nan 8.210 nan 0.000 0.475 214 T N 6.965 121.481 114.554 -0.064 0.000 2.809 214 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 214 T C -0.704 173.937 174.700 -0.099 0.000 0.992 214 T CA -0.426 61.640 62.100 -0.057 0.000 0.957 214 T CB 1.062 69.907 68.868 -0.038 0.000 0.942 214 T HN 0.387 nan 8.240 nan 0.000 0.439 215 M N 4.679 124.209 119.600 -0.117 0.000 2.151 215 M HA 0.437 4.917 4.480 -0.000 0.000 0.290 215 M C -0.693 175.413 176.300 -0.324 0.000 0.965 215 M CA -0.808 54.353 55.300 -0.232 0.000 0.930 215 M CB 1.930 34.377 32.600 -0.255 0.000 1.560 215 M HN 0.508 nan 8.290 nan 0.000 0.438 216 K N 1.514 121.690 120.400 -0.373 0.000 2.502 216 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 216 K C -1.851 174.501 176.600 -0.414 0.000 0.938 216 K CA -0.874 55.151 56.287 -0.438 0.000 0.819 216 K CB 1.906 34.422 32.500 0.027 0.000 1.333 216 K HN 0.460 nan 8.250 nan 0.000 0.434 217 W N 1.953 123.035 121.300 -0.363 0.000 2.237 217 W HA 0.431 5.091 4.660 0.000 0.000 0.335 217 W C -0.258 176.316 176.519 0.091 0.000 1.230 217 W CA -0.729 56.560 57.345 -0.093 0.000 1.253 217 W CB 0.880 30.300 29.460 -0.066 0.000 1.129 217 W HN 0.210 nan 8.180 nan 0.000 0.590 218 L N 3.092 124.569 121.223 0.422 0.000 2.372 218 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 218 L C -0.117 176.929 176.870 0.293 0.000 0.989 218 L CA -1.004 54.009 54.840 0.289 0.000 0.841 218 L CB 1.346 43.508 42.059 0.172 0.000 1.225 218 L HN 0.328 nan 8.230 nan 0.000 0.414 219 K N 4.118 124.664 120.400 0.244 0.000 2.276 219 K HA 0.128 4.448 4.320 -0.000 0.000 0.285 219 K C -0.354 176.212 176.600 -0.056 0.000 1.062 219 K CA -0.247 56.063 56.287 0.038 0.000 0.918 219 K CB 0.562 33.127 32.500 0.108 0.000 1.055 219 K HN 0.548 nan 8.250 nan 0.000 0.477 220 D N 4.288 124.597 120.400 -0.153 0.000 2.751 220 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 220 D C -0.697 175.585 176.300 -0.030 0.000 1.149 220 D CA 1.215 55.156 54.000 -0.098 0.000 0.682 220 D CB -0.647 40.098 40.800 -0.092 0.000 1.068 220 D HN 0.877 nan 8.370 nan 0.000 0.429 221 K N -2.090 118.312 120.400 0.002 0.000 3.160 221 K HA -0.242 4.078 4.320 -0.000 0.000 0.280 221 K C 0.126 176.748 176.600 0.036 0.000 1.154 221 K CA 1.038 57.340 56.287 0.025 0.000 0.822 221 K CB -0.607 31.897 32.500 0.006 0.000 1.239 221 K HN 0.315 nan 8.250 nan 0.000 0.489 222 Q N -0.387 119.444 119.800 0.052 0.000 2.433 222 Q HA 0.394 4.734 4.340 -0.000 0.000 0.279 222 Q C -2.623 173.438 176.000 0.102 0.000 1.105 222 Q CA -2.255 53.585 55.803 0.061 0.000 0.815 222 Q CB 1.647 30.412 28.738 0.044 0.000 1.403 222 Q HN -0.094 nan 8.270 nan 0.000 0.435 223 P HA 0.162 nan 4.420 nan 0.000 0.276 223 P C -0.498 176.894 177.300 0.152 0.000 1.264 223 P CA 0.154 63.333 63.100 0.131 0.000 0.769 223 P CB 0.484 32.243 31.700 0.099 0.000 0.840 224 M N 2.368 122.103 119.600 0.225 0.000 2.114 224 M HA 0.197 4.677 4.480 -0.000 0.000 0.280 224 M C 1.037 177.446 176.300 0.181 0.000 1.209 224 M CA -0.265 55.170 55.300 0.224 0.000 1.044 224 M CB 0.271 33.069 32.600 0.329 0.000 1.404 224 M HN 0.364 nan 8.290 nan 0.000 0.499 225 D N 0.406 120.867 120.400 0.101 0.000 2.253 225 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 225 D C 0.367 176.572 176.300 -0.158 0.000 1.049 225 D CA -0.446 53.557 54.000 0.004 0.000 0.929 225 D CB 1.228 42.017 40.800 -0.017 0.000 1.176 225 D HN 0.660 nan 8.370 nan 0.000 0.437 226 A N 1.954 124.638 122.820 -0.227 0.000 2.076 226 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 226 A C 2.003 179.234 177.584 -0.589 0.000 1.160 226 A CA 1.582 53.305 52.037 -0.524 0.000 0.653 226 A CB -0.661 18.198 19.000 -0.235 0.000 0.801 226 A HN 0.710 nan 8.150 nan 0.000 0.455 227 K N -0.405 119.812 120.400 -0.305 0.000 2.211 227 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 227 K C 1.555 178.036 176.600 -0.198 0.000 1.050 227 K CA 1.177 57.342 56.287 -0.203 0.000 0.945 227 K CB -0.050 32.386 32.500 -0.106 0.000 0.732 227 K HN 0.366 nan 8.250 nan 0.000 0.451 228 E N 0.298 120.364 120.200 -0.225 0.000 2.110 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 228 E C 0.473 177.077 176.600 0.006 0.000 0.988 228 E CA 0.936 57.291 56.400 -0.075 0.000 0.804 228 E CB -0.013 29.722 29.700 0.059 0.000 0.745 228 E HN 0.307 nan 8.360 nan 0.000 0.458 229 F N -0.436 119.569 119.950 0.092 0.000 2.611 229 F HA 0.606 5.133 4.527 -0.000 0.000 0.324 229 F C -0.086 175.786 175.800 0.120 0.000 1.061 229 F CA -1.668 56.410 58.000 0.131 0.000 0.954 229 F CB 0.617 39.796 39.000 0.299 0.000 1.301 229 F HN -0.393 nan 8.300 nan 0.000 0.482 230 E N 1.972 122.398 120.200 0.376 0.000 2.371 230 E HA 0.334 4.684 4.350 -0.000 0.000 0.257 230 E C -2.455 174.377 176.600 0.386 0.000 1.134 230 E CA -1.754 54.799 56.400 0.255 0.000 0.919 230 E CB -0.231 29.594 29.700 0.209 0.000 1.025 230 E HN 0.446 nan 8.360 nan 0.000 0.438 231 P HA 0.004 nan 4.420 nan 0.000 0.272 231 P C -1.025 176.402 177.300 0.212 0.000 1.230 231 P CA -0.525 62.718 63.100 0.239 0.000 0.788 231 P CB 0.422 32.197 31.700 0.127 0.000 0.949 232 K N 0.327 120.823 120.400 0.161 0.000 2.524 232 K HA 0.042 4.362 4.320 -0.000 0.000 0.279 232 K C -0.023 176.620 176.600 0.072 0.000 0.993 232 K CA 0.301 56.645 56.287 0.093 0.000 1.030 232 K CB -0.339 32.179 32.500 0.030 0.000 0.891 232 K HN 0.232 nan 8.250 nan 0.000 0.488 233 D N 3.194 123.623 120.400 0.049 0.000 2.493 233 D HA 0.127 4.767 4.640 -0.000 0.000 0.235 233 D C -0.992 175.209 176.300 -0.165 0.000 1.117 233 D CA -0.694 53.284 54.000 -0.036 0.000 0.930 233 D CB 0.355 41.157 40.800 0.003 0.000 1.010 233 D HN 0.352 nan 8.370 nan 0.000 0.514 234 V N 4.618 124.484 119.914 -0.080 0.000 2.521 234 V HA 0.218 4.338 4.120 -0.000 0.000 0.286 234 V C 0.693 176.734 176.094 -0.088 0.000 1.034 234 V CA -0.106 62.158 62.300 -0.060 0.000 1.045 234 V CB 0.576 32.383 31.823 -0.028 0.000 0.974 234 V HN 0.403 nan 8.190 nan 0.000 0.480 235 L N 7.169 128.331 121.223 -0.102 0.000 2.301 235 L HA 0.711 5.051 4.340 -0.000 0.000 0.264 235 L C -2.539 174.344 176.870 0.021 0.000 1.016 235 L CA -1.824 52.957 54.840 -0.098 0.000 0.821 235 L CB 3.020 44.925 42.059 -0.258 0.000 1.346 235 L HN 0.423 nan 8.230 nan 0.000 0.429 236 P HA 0.344 nan 4.420 nan 0.000 0.298 236 P C -1.800 175.385 177.300 -0.191 0.000 1.334 236 P CA -0.762 62.269 63.100 -0.114 0.000 0.942 236 P CB 2.145 33.829 31.700 -0.027 0.000 1.162 237 N N 0.371 118.886 118.700 -0.308 0.000 2.405 237 N HA 0.247 4.987 4.740 -0.000 0.000 0.299 237 N C 0.762 176.152 175.510 -0.200 0.000 1.075 237 N CA -0.393 52.535 53.050 -0.203 0.000 0.884 237 N CB 1.546 39.924 38.487 -0.182 0.000 1.194 237 N HN 0.511 nan 8.380 nan 0.000 0.491 238 G N 0.890 109.614 108.800 -0.126 0.000 3.180 238 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.246 238 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.246 238 G C 0.043 174.883 174.900 -0.100 0.000 0.939 238 G CA 0.057 45.094 45.100 -0.105 0.000 1.920 238 G HN 0.710 nan 8.290 nan 0.000 0.612 239 D N -1.329 118.993 120.400 -0.130 0.000 3.244 239 D HA 0.069 4.709 4.640 -0.000 0.000 0.292 239 D C 1.086 177.322 176.300 -0.108 0.000 1.652 239 D CA 0.162 54.104 54.000 -0.096 0.000 0.803 239 D CB -0.590 40.163 40.800 -0.079 0.000 1.390 239 D HN 0.621 nan 8.370 nan 0.000 0.528 240 G N 0.975 109.687 108.800 -0.146 0.000 2.175 240 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 240 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 240 G C 0.425 175.235 174.900 -0.150 0.000 0.979 240 G CA 1.081 46.131 45.100 -0.084 0.000 0.663 240 G HN 0.993 nan 8.290 nan 0.000 0.533 241 T N -2.123 112.216 114.554 -0.359 0.000 2.888 241 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 241 T C -0.422 173.875 174.700 -0.672 0.000 1.017 241 T CA -0.907 61.017 62.100 -0.293 0.000 1.022 241 T CB 2.377 71.176 68.868 -0.115 0.000 1.013 241 T HN 0.333 nan 8.240 nan 0.000 0.465 242 Y N 0.176 120.272 120.300 -0.340 0.000 2.659 242 Y HA 0.660 5.210 4.550 -0.000 0.000 0.333 242 Y C 0.134 175.847 175.900 -0.312 0.000 1.064 242 Y CA -1.124 56.726 58.100 -0.417 0.000 1.141 242 Y CB 1.891 39.989 38.460 -0.602 0.000 1.316 242 Y HN 0.891 nan 8.280 nan 0.000 0.509 243 Q N 0.038 119.890 119.800 0.086 0.000 2.353 243 Q HA 0.792 5.132 4.340 -0.000 0.000 0.275 243 Q C -1.400 174.675 176.000 0.125 0.000 1.029 243 Q CA -1.164 54.792 55.803 0.255 0.000 0.848 243 Q CB 2.545 31.331 28.738 0.081 0.000 1.390 243 Q HN 0.890 nan 8.270 nan 0.000 0.401 244 G N 1.572 110.468 108.800 0.160 0.000 2.620 244 G HA2 0.768 4.728 3.960 -0.000 0.000 0.301 244 G HA3 0.768 4.728 3.960 -0.000 0.000 0.301 244 G C -1.887 173.031 174.900 0.030 0.000 1.347 244 G CA -0.792 44.283 45.100 -0.042 0.000 0.971 244 G HN 0.693 nan 8.290 nan 0.000 0.488 245 W N 0.898 122.213 121.300 0.025 0.000 3.031 245 W HA 0.801 5.461 4.660 0.000 0.000 0.337 245 W C -0.946 175.558 176.519 -0.024 0.000 1.187 245 W CA -2.547 54.786 57.345 -0.020 0.000 1.166 245 W CB 0.588 30.058 29.460 0.017 0.000 1.437 245 W HN 0.675 nan 8.180 nan 0.000 0.551 246 I N 0.169 120.881 120.570 0.238 0.000 2.582 246 I HA 0.819 4.989 4.170 -0.000 0.000 0.292 246 I C -0.651 175.678 176.117 0.354 0.000 1.066 246 I CA -0.879 60.525 61.300 0.173 0.000 1.053 246 I CB 2.388 40.258 38.000 -0.217 0.000 1.241 246 I HN 0.360 nan 8.210 nan 0.000 0.421 247 T N 5.981 120.790 114.554 0.425 0.000 2.918 247 T HA 0.752 5.102 4.350 -0.000 0.000 0.286 247 T C -0.993 173.870 174.700 0.271 0.000 1.026 247 T CA -0.470 61.840 62.100 0.350 0.000 1.031 247 T CB 1.776 70.710 68.868 0.111 0.000 1.046 247 T HN 0.543 nan 8.240 nan 0.000 0.479 248 L N 2.351 123.474 121.223 -0.167 0.000 2.505 248 L HA 0.756 5.096 4.340 -0.000 0.000 0.266 248 L C -0.945 175.647 176.870 -0.463 0.000 0.954 248 L CA -0.499 54.014 54.840 -0.546 0.000 0.852 248 L CB 1.343 42.480 42.059 -1.537 0.000 1.282 248 L HN 0.744 nan 8.230 nan 0.000 0.403 249 A N 4.617 127.252 122.820 -0.310 0.000 2.301 249 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 249 A C -0.695 176.716 177.584 -0.289 0.000 1.185 249 A CA 0.019 51.913 52.037 -0.239 0.000 0.830 249 A CB 0.838 19.756 19.000 -0.137 0.000 1.112 249 A HN 1.361 nan 8.150 nan 0.000 0.508 250 V N -0.285 119.480 119.914 -0.249 0.000 2.971 250 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 250 V C -3.165 172.895 176.094 -0.056 0.000 1.130 250 V CA -2.825 59.362 62.300 -0.188 0.000 0.964 250 V CB 1.684 33.339 31.823 -0.280 0.000 1.029 250 V HN 0.610 nan 8.190 nan 0.000 0.427 251 P HA 0.157 nan 4.420 nan 0.000 0.258 251 P C -2.600 174.716 177.300 0.027 0.000 1.172 251 P CA -0.166 62.945 63.100 0.019 0.000 0.762 251 P CB -0.406 31.321 31.700 0.044 0.000 0.764 252 P HA -0.084 nan 4.420 nan 0.000 0.251 252 P C 1.076 178.398 177.300 0.036 0.000 1.154 252 P CA 1.807 64.910 63.100 0.005 0.000 0.805 252 P CB -0.364 31.325 31.700 -0.017 0.000 0.759 253 G N 3.251 112.093 108.800 0.071 0.000 2.481 253 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.200 253 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.200 253 G C 0.778 175.743 174.900 0.108 0.000 1.012 253 G CA -0.403 44.748 45.100 0.085 0.000 0.676 253 G HN 0.498 nan 8.290 nan 0.000 0.488 254 E N 1.036 121.309 120.200 0.121 0.000 2.463 254 E HA 0.215 4.565 4.350 -0.000 0.000 0.191 254 E C 1.691 178.426 176.600 0.224 0.000 1.083 254 E CA 0.294 56.777 56.400 0.137 0.000 0.872 254 E CB 0.090 29.884 29.700 0.156 0.000 0.966 254 E HN 0.575 nan 8.360 nan 0.000 0.491 255 E N 1.490 121.852 120.200 0.268 0.000 2.094 255 E HA -0.327 4.023 4.350 -0.000 0.000 0.232 255 E C 1.806 178.643 176.600 0.395 0.000 1.055 255 E CA 2.231 58.871 56.400 0.399 0.000 0.923 255 E CB -0.381 29.662 29.700 0.571 0.000 0.815 255 E HN 0.283 nan 8.360 nan 0.000 0.502 256 Q N 0.692 120.628 119.800 0.226 0.000 2.404 256 Q HA -0.191 4.149 4.340 -0.000 0.000 0.214 256 Q C 1.604 177.602 176.000 -0.004 0.000 0.992 256 Q CA 1.676 57.479 55.803 0.000 0.000 0.899 256 Q CB -0.477 28.176 28.738 -0.142 0.000 0.921 256 Q HN 0.231 nan 8.270 nan 0.000 0.453 257 R N -0.786 119.699 120.500 -0.025 0.000 2.280 257 R HA 0.029 4.369 4.340 -0.000 0.000 0.207 257 R C -0.229 175.855 176.300 -0.360 0.000 1.043 257 R CA 0.504 56.460 56.100 -0.241 0.000 1.006 257 R CB 0.058 30.114 30.300 -0.406 0.000 0.885 257 R HN 0.342 nan 8.270 nan 0.000 0.467 258 Y N -0.290 120.061 120.300 0.084 0.000 2.377 258 Y HA 0.241 4.791 4.550 -0.000 0.000 0.339 258 Y C 0.641 176.678 175.900 0.228 0.000 1.011 258 Y CA -0.923 57.256 58.100 0.132 0.000 1.093 258 Y CB 1.868 40.357 38.460 0.049 0.000 1.201 258 Y HN -0.130 nan 8.280 nan 0.000 0.455 259 T N -1.432 113.362 114.554 0.400 0.000 2.926 259 T HA 0.568 4.918 4.350 -0.000 0.000 0.289 259 T C -1.071 173.834 174.700 0.341 0.000 1.054 259 T CA -0.878 61.411 62.100 0.315 0.000 1.015 259 T CB 1.622 70.582 68.868 0.154 0.000 1.167 259 T HN 0.753 nan 8.240 nan 0.000 0.526 260 c N 2.010 120.686 118.600 0.126 0.000 2.319 260 c HA 0.636 5.205 4.570 -0.000 0.000 0.323 260 c C -0.242 173.771 174.090 -0.128 0.000 1.277 260 c CA -0.367 55.875 56.329 -0.146 0.000 1.517 260 c CB 0.150 42.445 42.510 -0.359 0.000 2.206 260 c HN 1.037 nan 8.230 nan 0.000 0.486 261 Q N 4.493 124.204 119.800 -0.148 0.000 2.325 261 Q HA 0.648 4.988 4.340 -0.000 0.000 0.262 261 Q C -1.523 174.394 176.000 -0.137 0.000 0.968 261 Q CA -0.343 55.401 55.803 -0.098 0.000 0.877 261 Q CB 1.428 30.141 28.738 -0.041 0.000 1.253 261 Q HN 0.691 nan 8.270 nan 0.000 0.448 262 V N 4.834 124.681 119.914 -0.112 0.000 2.349 262 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 262 V C -0.585 175.470 176.094 -0.065 0.000 1.014 262 V CA -0.641 61.588 62.300 -0.118 0.000 0.826 262 V CB 1.416 33.150 31.823 -0.149 0.000 1.009 262 V HN 0.819 nan 8.190 nan 0.000 0.431 263 E N 3.991 124.163 120.200 -0.047 0.000 2.249 263 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 263 E C -0.787 175.832 176.600 0.032 0.000 1.016 263 E CA -0.449 55.944 56.400 -0.010 0.000 0.830 263 E CB 1.466 31.155 29.700 -0.019 0.000 1.081 263 E HN 0.663 nan 8.360 nan 0.000 0.395 264 H N 3.496 122.529 119.070 -0.063 0.000 3.123 264 H HA 0.095 4.651 4.556 -0.000 0.000 0.346 264 H C -2.362 172.956 175.328 -0.016 0.000 1.138 264 H CA -1.646 54.371 56.048 -0.051 0.000 1.273 264 H CB 2.076 31.788 29.762 -0.084 0.000 1.926 264 H HN 0.297 nan 8.280 nan 0.000 0.524 265 P HA -0.079 nan 4.420 nan 0.000 0.221 265 P C 1.078 178.491 177.300 0.188 0.000 1.145 265 P CA 1.454 64.542 63.100 -0.020 0.000 0.795 265 P CB -0.121 31.500 31.700 -0.131 0.000 0.775 266 G N -0.686 108.476 108.800 0.603 0.000 2.956 266 G HA2 0.211 4.171 3.960 -0.000 0.000 0.207 266 G HA3 0.211 4.171 3.960 -0.000 0.000 0.207 266 G C 0.443 175.445 174.900 0.170 0.000 1.162 266 G CA -0.020 45.300 45.100 0.367 0.000 0.796 266 G HN 0.234 nan 8.290 nan 0.000 0.527 267 L N -0.232 121.090 121.223 0.164 0.000 2.401 267 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 267 L C 0.140 177.043 176.870 0.055 0.000 0.991 267 L CA -1.049 53.833 54.840 0.070 0.000 0.818 267 L CB 2.188 44.273 42.059 0.044 0.000 1.321 267 L HN -0.068 nan 8.230 nan 0.000 0.413 268 D N 0.990 121.409 120.400 0.033 0.000 2.083 268 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 268 D C 0.070 176.380 176.300 0.018 0.000 0.980 268 D CA 1.623 55.638 54.000 0.023 0.000 0.851 268 D CB 0.194 41.004 40.800 0.016 0.000 0.997 268 D HN 0.497 nan 8.370 nan 0.000 0.449 269 Q N 1.031 120.838 119.800 0.012 0.000 2.266 269 Q HA 0.409 4.749 4.340 -0.000 0.000 0.261 269 Q C -2.418 173.585 176.000 0.005 0.000 0.985 269 Q CA -1.945 53.863 55.803 0.007 0.000 0.873 269 Q CB 0.549 29.290 28.738 0.004 0.000 1.306 269 Q HN 0.017 nan 8.270 nan 0.000 0.447 270 P HA -0.086 nan 4.420 nan 0.000 0.260 270 P C -1.038 176.255 177.300 -0.011 0.000 1.185 270 P CA -0.205 62.892 63.100 -0.005 0.000 0.763 270 P CB 0.358 32.055 31.700 -0.005 0.000 0.776 271 L N 5.372 126.583 121.223 -0.021 0.000 2.331 271 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 271 L C -0.272 176.579 176.870 -0.033 0.000 1.106 271 L CA -0.063 54.761 54.840 -0.027 0.000 0.824 271 L CB 0.026 42.063 42.059 -0.038 0.000 1.142 271 L HN 0.271 nan 8.230 nan 0.000 0.443 272 I N 6.130 126.688 120.570 -0.020 0.000 2.382 272 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 272 I C -0.694 175.419 176.117 -0.006 0.000 1.002 272 I CA -0.734 60.557 61.300 -0.014 0.000 1.135 272 I CB 1.708 39.709 38.000 0.001 0.000 1.288 272 I HN 0.324 nan 8.210 nan 0.000 0.448 273 V N 7.234 127.145 119.914 -0.005 0.000 2.630 273 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 273 V C -0.033 176.099 176.094 0.064 0.000 1.046 273 V CA -0.637 61.674 62.300 0.018 0.000 0.934 273 V CB 2.116 33.944 31.823 0.008 0.000 1.003 273 V HN 0.581 nan 8.190 nan 0.000 0.451 274 I N 1.000 121.610 120.570 0.067 0.000 2.619 274 I HA 0.602 4.772 4.170 -0.000 0.000 0.292 274 I C -0.431 175.741 176.117 0.091 0.000 1.100 274 I CA -0.764 60.582 61.300 0.076 0.000 1.043 274 I CB 2.040 40.028 38.000 -0.020 0.000 1.239 274 I HN 0.865 nan 8.210 nan 0.000 0.420 275 W N 0.000 121.300 121.300 -0.000 0.000 2.388 275 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 275 W CA 0.000 57.326 57.345 -0.032 0.000 1.226 275 W CB 0.000 29.409 29.460 -0.085 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535