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 1v73_1_A DATA FIRST_RESID 6 DATA SEQUENCE TEFDGPYVIT PISGQSTAYW IcDNRLKTTS IEKLQVNRPE HcGDLPETKL DATA SEQUENCE SSEIKQIMPD TYLGIKKVVA LSDVHGQYDV LLTLLKKQKI IDSDGNWAFG DATA SEQUENCE EGHMVMTGDI FDRGHQVNEV LWFMYQLDQQ ARDAGGMVHL LMGNHEQMVL DATA SEQUENCE GGDLRYVHQR YDIATTLINR PYNKLYGADT EIGQWLRSKN TIIKINDVLY DATA SEQUENCE MHGGISSEWI SRELTLDKAN ALYRANVDAS KKSLKADDLL NFLFFGNGPT DATA SEQUENCE WYRGYFSETF TEAELDTILQ HFNVNHIVVG HTSQERVLGL FHNKVIAVDS DATA SEQUENCE SIKVGKSGEL LLLENNRLIR GLYDGTRETL Q 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.806 174.700 0.177 0.000 1.109 6 T CA 0.000 62.179 62.100 0.131 0.000 1.349 6 T CB 0.000 69.020 68.868 0.254 0.000 0.612 7 E N 3.628 123.838 120.200 0.017 0.000 2.171 7 E HA 0.573 4.922 4.350 -0.002 0.000 0.271 7 E C -1.139 175.380 176.600 -0.135 0.000 0.916 7 E CA -0.494 55.938 56.400 0.053 0.000 0.774 7 E CB 1.608 31.315 29.700 0.012 0.000 1.128 7 E HN 0.472 nan 8.360 nan 0.000 0.403 8 F N 1.151 121.156 119.950 0.092 0.000 2.540 8 F HA 0.381 4.907 4.527 -0.002 0.000 0.317 8 F C 0.056 175.950 175.800 0.156 0.000 1.104 8 F CA -0.847 57.230 58.000 0.128 0.000 0.913 8 F CB 1.912 40.977 39.000 0.108 0.000 1.170 8 F HN 0.255 nan 8.300 nan 0.000 0.450 9 D N 0.810 121.421 120.400 0.352 0.000 2.803 9 D HA 0.622 5.260 4.640 -0.002 0.000 0.218 9 D C -0.272 176.236 176.300 0.348 0.000 1.245 9 D CA 0.356 54.566 54.000 0.350 0.000 0.821 9 D CB 2.019 43.060 40.800 0.402 0.000 1.626 9 D HN 0.909 nan 8.370 nan 0.000 0.487 10 G N 1.565 110.469 108.800 0.174 0.000 2.316 10 G HA2 0.141 4.100 3.960 -0.002 0.000 0.349 10 G HA3 0.141 4.100 3.960 -0.002 0.000 0.349 10 G C -2.977 171.824 174.900 -0.165 0.000 1.274 10 G CA -0.429 44.606 45.100 -0.108 0.000 1.018 10 G HN 0.508 nan 8.290 nan 0.000 0.486 11 P HA 0.537 nan 4.420 nan 0.000 0.280 11 P C -1.489 175.536 177.300 -0.458 0.000 1.272 11 P CA -0.339 62.217 63.100 -0.906 0.000 0.819 11 P CB 0.840 31.308 31.700 -2.053 0.000 1.122 12 Y N -0.497 119.673 120.300 -0.218 0.000 2.402 12 Y HA 0.307 4.856 4.550 -0.002 0.000 0.332 12 Y C 0.270 176.146 175.900 -0.039 0.000 0.960 12 Y CA -0.717 57.348 58.100 -0.059 0.000 1.228 12 Y CB 1.336 39.746 38.460 -0.084 0.000 1.120 12 Y HN -0.028 nan 8.280 nan 0.000 0.491 13 V N 5.582 125.568 119.914 0.119 0.000 2.407 13 V HA 0.314 4.432 4.120 -0.002 0.000 0.278 13 V C -0.005 176.143 176.094 0.090 0.000 1.037 13 V CA -0.718 61.612 62.300 0.050 0.000 0.900 13 V CB 1.084 32.938 31.823 0.052 0.000 0.983 13 V HN 0.493 nan 8.190 nan 0.000 0.459 14 I N 4.033 124.641 120.570 0.063 0.000 2.331 14 I HA 0.385 4.554 4.170 -0.002 0.000 0.292 14 I C 0.360 176.506 176.117 0.049 0.000 0.998 14 I CA 0.042 61.391 61.300 0.080 0.000 1.267 14 I CB 1.362 39.428 38.000 0.111 0.000 1.386 14 I HN 0.541 nan 8.210 nan 0.000 0.476 15 T N 7.861 122.452 114.554 0.062 0.000 2.912 15 T HA 0.361 4.710 4.350 -0.002 0.000 0.326 15 T C -2.301 172.431 174.700 0.053 0.000 1.080 15 T CA -1.091 61.042 62.100 0.055 0.000 1.000 15 T CB 1.617 70.529 68.868 0.074 0.000 1.008 15 T HN 0.410 nan 8.240 nan 0.000 0.473 16 P HA 0.238 nan 4.420 nan 0.000 0.274 16 P C 1.412 178.735 177.300 0.038 0.000 1.256 16 P CA -0.747 62.376 63.100 0.039 0.000 0.795 16 P CB 0.744 32.462 31.700 0.031 0.000 1.038 17 I N -1.084 119.508 120.570 0.035 0.000 2.163 17 I HA -0.185 3.983 4.170 -0.002 0.000 0.243 17 I C 1.178 177.313 176.117 0.030 0.000 1.085 17 I CA 2.126 63.446 61.300 0.034 0.000 1.347 17 I CB -2.281 35.737 38.000 0.030 0.000 1.044 17 I HN 0.158 nan 8.210 nan 0.000 0.408 18 S N 0.294 116.009 115.700 0.025 0.000 2.807 18 S HA 0.391 4.859 4.470 -0.002 0.000 0.247 18 S C 1.387 175.999 174.600 0.019 0.000 1.078 18 S CA 0.178 58.391 58.200 0.021 0.000 0.867 18 S CB -0.381 62.830 63.200 0.018 0.000 0.797 18 S HN 0.730 nan 8.310 nan 0.000 0.515 19 G N 1.650 110.461 108.800 0.019 0.000 2.855 19 G HA2 0.088 4.047 3.960 -0.002 0.000 0.248 19 G HA3 0.088 4.047 3.960 -0.002 0.000 0.248 19 G C -0.200 174.708 174.900 0.013 0.000 1.243 19 G CA -0.103 45.006 45.100 0.015 0.000 0.881 19 G HN 0.409 nan 8.290 nan 0.000 0.598 20 Q N -0.565 119.240 119.800 0.008 0.000 2.340 20 Q HA 0.322 4.660 4.340 -0.002 0.000 0.249 20 Q C 0.169 176.168 176.000 -0.002 0.000 0.957 20 Q CA -0.475 55.330 55.803 0.003 0.000 0.882 20 Q CB 0.513 29.250 28.738 -0.002 0.000 1.235 20 Q HN 0.442 nan 8.270 nan 0.000 0.439 21 S N 1.326 117.023 115.700 -0.005 0.000 2.603 21 S HA 0.320 4.788 4.470 -0.002 0.000 0.268 21 S C -0.646 173.927 174.600 -0.045 0.000 1.317 21 S CA -0.365 57.827 58.200 -0.014 0.000 1.012 21 S CB 1.345 64.539 63.200 -0.010 0.000 0.926 21 S HN 0.663 nan 8.310 nan 0.000 0.539 22 T N 1.713 116.220 114.554 -0.078 0.000 2.876 22 T HA 0.683 5.032 4.350 -0.002 0.000 0.289 22 T C -0.722 173.829 174.700 -0.248 0.000 1.014 22 T CA -0.486 61.515 62.100 -0.166 0.000 0.986 22 T CB 1.616 70.351 68.868 -0.222 0.000 1.021 22 T HN 0.681 nan 8.240 nan 0.000 0.458 23 A N 2.603 125.258 122.820 -0.275 0.000 2.342 23 A HA 0.791 5.109 4.320 -0.002 0.000 0.323 23 A C -1.560 175.754 177.584 -0.451 0.000 1.125 23 A CA -0.654 51.167 52.037 -0.360 0.000 0.785 23 A CB 0.676 19.494 19.000 -0.303 0.000 1.221 23 A HN 0.842 nan 8.150 nan 0.000 0.463 24 Y N 0.408 120.558 120.300 -0.250 0.000 2.341 24 Y HA 0.525 5.073 4.550 -0.003 0.000 0.337 24 Y C -0.812 174.973 175.900 -0.192 0.000 1.014 24 Y CA 0.056 58.115 58.100 -0.069 0.000 1.111 24 Y CB 1.689 40.151 38.460 0.004 0.000 1.194 24 Y HN 0.736 nan 8.280 nan 0.000 0.462 25 W N 4.291 125.746 121.300 0.258 0.000 2.785 25 W HA 0.574 5.233 4.660 -0.003 0.000 0.333 25 W C -1.326 175.303 176.519 0.184 0.000 1.062 25 W CA -0.784 56.685 57.345 0.207 0.000 1.233 25 W CB 1.037 30.568 29.460 0.119 0.000 1.413 25 W HN 0.143 nan 8.180 nan 0.000 0.489 26 I N 3.831 124.639 120.570 0.397 0.000 2.297 26 I HA 0.246 4.414 4.170 -0.002 0.000 0.291 26 I C -0.457 175.728 176.117 0.114 0.000 1.033 26 I CA -0.972 60.462 61.300 0.223 0.000 1.253 26 I CB 0.099 38.227 38.000 0.214 0.000 1.396 26 I HN 0.400 nan 8.210 nan 0.000 0.476 27 c N 5.138 123.722 118.600 -0.026 0.000 2.356 27 c HA 0.317 4.886 4.570 -0.002 0.000 0.324 27 c C 0.672 174.449 174.090 -0.521 0.000 1.167 27 c CA -0.790 55.352 56.329 -0.310 0.000 1.420 27 c CB 0.360 42.893 42.510 0.038 0.000 2.036 27 c HN 0.864 nan 8.230 nan 0.000 0.435 28 D N 3.103 122.862 120.400 -1.068 0.000 2.723 28 D HA -0.168 4.470 4.640 -0.002 0.000 0.236 28 D C 0.521 176.661 176.300 -0.267 0.000 1.138 28 D CA 1.166 54.811 54.000 -0.591 0.000 0.676 28 D CB -0.786 39.830 40.800 -0.306 0.000 1.069 28 D HN 0.910 nan 8.370 nan 0.000 0.430 29 N N -1.321 117.243 118.700 -0.226 0.000 2.741 29 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 29 N C -0.156 175.318 175.510 -0.061 0.000 1.115 29 N CA 1.414 54.405 53.050 -0.098 0.000 0.724 29 N CB -0.862 37.585 38.487 -0.066 0.000 1.090 29 N HN 0.585 nan 8.380 nan 0.000 0.558 30 R N -0.169 120.293 120.500 -0.064 0.000 2.744 30 R HA 0.582 4.921 4.340 -0.002 0.000 0.279 30 R C -0.411 175.909 176.300 0.033 0.000 0.977 30 R CA -0.807 55.283 56.100 -0.016 0.000 0.906 30 R CB 1.605 31.890 30.300 -0.025 0.000 1.197 30 R HN 0.060 nan 8.270 nan 0.000 0.463 31 L N 1.918 123.180 121.223 0.064 0.000 2.305 31 L HA 0.436 4.775 4.340 -0.002 0.000 0.281 31 L C -0.949 176.018 176.870 0.161 0.000 1.085 31 L CA 0.113 55.029 54.840 0.128 0.000 0.813 31 L CB 0.634 42.761 42.059 0.115 0.000 1.157 31 L HN 0.359 nan 8.230 nan 0.000 0.436 32 K N 3.481 124.029 120.400 0.246 0.000 2.324 32 K HA 0.605 4.924 4.320 -0.002 0.000 0.253 32 K C -1.041 175.766 176.600 0.345 0.000 0.932 32 K CA -0.562 55.867 56.287 0.237 0.000 0.799 32 K CB 2.022 34.635 32.500 0.188 0.000 1.154 32 K HN 0.619 nan 8.250 nan 0.000 0.425 33 T N 1.475 116.162 114.554 0.222 0.000 2.841 33 T HA 0.483 4.832 4.350 -0.002 0.000 0.285 33 T C -0.382 174.367 174.700 0.081 0.000 0.991 33 T CA -0.704 61.468 62.100 0.119 0.000 0.966 33 T CB 1.478 70.369 68.868 0.038 0.000 0.962 33 T HN 0.667 nan 8.240 nan 0.000 0.438 34 T N -0.421 114.189 114.554 0.094 0.000 2.907 34 T HA 0.695 5.043 4.350 -0.002 0.000 0.292 34 T C -0.384 174.319 174.700 0.005 0.000 1.043 34 T CA -0.887 61.258 62.100 0.076 0.000 1.003 34 T CB 1.597 70.565 68.868 0.166 0.000 1.084 34 T HN 0.294 nan 8.240 nan 0.000 0.483 35 S N 2.328 118.025 115.700 -0.005 0.000 2.438 35 S HA 0.444 4.912 4.470 -0.002 0.000 0.293 35 S C 0.273 174.868 174.600 -0.008 0.000 1.141 35 S CA -0.883 57.304 58.200 -0.022 0.000 1.080 35 S CB 0.080 63.269 63.200 -0.018 0.000 0.978 35 S HN 0.584 nan 8.310 nan 0.000 0.479 36 I N 3.616 124.176 120.570 -0.016 0.000 2.452 36 I HA 0.188 4.357 4.170 -0.002 0.000 0.287 36 I C 0.637 176.747 176.117 -0.012 0.000 1.079 36 I CA 0.172 61.464 61.300 -0.013 0.000 1.387 36 I CB -0.275 37.708 38.000 -0.027 0.000 1.404 36 I HN 0.645 nan 8.210 nan 0.000 0.522 37 E N 6.303 126.496 120.200 -0.012 0.000 2.176 37 E HA 0.354 4.702 4.350 -0.002 0.000 0.267 37 E C -0.446 176.147 176.600 -0.012 0.000 0.893 37 E CA -0.794 55.599 56.400 -0.011 0.000 0.761 37 E CB 1.234 30.927 29.700 -0.013 0.000 1.133 37 E HN 0.324 nan 8.360 nan 0.000 0.409 38 K N 2.848 123.243 120.400 -0.008 0.000 3.117 38 K HA -0.228 4.091 4.320 -0.002 0.000 0.269 38 K C -0.001 176.595 176.600 -0.006 0.000 1.098 38 K CA 0.464 56.747 56.287 -0.006 0.000 0.785 38 K CB -1.534 30.961 32.500 -0.009 0.000 1.242 38 K HN 0.762 nan 8.250 nan 0.000 0.491 39 L N -2.833 118.387 121.223 -0.005 0.000 4.555 39 L HA -0.302 4.037 4.340 -0.002 0.000 0.431 39 L C 0.435 177.293 176.870 -0.019 0.000 1.136 39 L CA 1.201 56.038 54.840 -0.004 0.000 0.972 39 L CB -1.177 40.888 42.059 0.010 0.000 1.999 39 L HN 0.473 nan 8.230 nan 0.000 0.900 40 Q N 1.030 120.815 119.800 -0.025 0.000 2.331 40 Q HA 0.478 4.816 4.340 -0.002 0.000 0.257 40 Q C -0.463 175.510 176.000 -0.046 0.000 0.957 40 Q CA -0.206 55.575 55.803 -0.037 0.000 0.923 40 Q CB 1.509 30.229 28.738 -0.029 0.000 1.212 40 Q HN 0.110 nan 8.270 nan 0.000 0.443 41 V N 5.792 125.656 119.914 -0.083 0.000 2.356 41 V HA 0.312 4.431 4.120 -0.002 0.000 0.258 41 V C -0.250 175.859 176.094 0.025 0.000 1.065 41 V CA -0.596 61.666 62.300 -0.062 0.000 0.935 41 V CB 0.066 31.726 31.823 -0.272 0.000 1.061 41 V HN 0.697 nan 8.190 nan 0.000 0.484 42 N N 4.894 123.625 118.700 0.052 0.000 2.400 42 N HA 0.358 5.097 4.740 -0.002 0.000 0.288 42 N C 0.078 175.448 175.510 -0.234 0.000 1.024 42 N CA -0.669 52.349 53.050 -0.053 0.000 0.894 42 N CB 2.181 40.614 38.487 -0.089 0.000 1.173 42 N HN 0.711 nan 8.380 nan 0.000 0.487 43 R N 1.309 121.491 120.500 -0.530 0.000 2.594 43 R HA 0.400 4.738 4.340 -0.002 0.000 0.272 43 R C -2.346 173.456 176.300 -0.831 0.000 1.074 43 R CA -0.788 54.531 56.100 -1.302 0.000 1.105 43 R CB -0.154 29.602 30.300 -0.906 0.000 1.008 43 R HN 0.224 nan 8.270 nan 0.000 0.472 44 P HA 0.078 nan 4.420 nan 0.000 0.289 44 P C -0.786 176.314 177.300 -0.333 0.000 1.299 44 P CA -0.475 62.334 63.100 -0.486 0.000 0.766 44 P CB 0.452 31.899 31.700 -0.423 0.000 1.226 45 E N 0.358 120.425 120.200 -0.222 0.000 2.373 45 E HA 0.036 4.385 4.350 -0.002 0.000 0.263 45 E C 0.156 176.662 176.600 -0.157 0.000 1.073 45 E CA 0.119 56.355 56.400 -0.272 0.000 0.894 45 E CB -0.120 29.405 29.700 -0.291 0.000 1.008 45 E HN 0.512 nan 8.360 nan 0.000 0.420 46 H N -0.594 118.468 119.070 -0.014 0.000 2.839 46 H HA -0.156 4.398 4.556 -0.002 0.000 0.298 46 H C -0.264 175.186 175.328 0.202 0.000 1.224 46 H CA 0.467 56.562 56.048 0.078 0.000 1.144 46 H CB -1.903 27.896 29.762 0.062 0.000 1.372 46 H HN 0.320 nan 8.280 nan 0.000 0.408 47 c N 0.581 119.306 118.600 0.207 0.000 2.778 47 c HA 0.468 5.036 4.570 -0.002 0.000 0.252 47 c C 1.913 176.147 174.090 0.239 0.000 1.693 47 c CA 0.201 56.744 56.329 0.356 0.000 1.724 47 c CB -0.314 42.226 42.510 0.050 0.000 3.153 47 c HN 1.073 nan 8.230 nan 0.000 0.493 48 G N 2.160 110.869 108.800 -0.150 0.000 2.634 48 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.309 48 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.309 48 G C 0.218 174.958 174.900 -0.267 0.000 1.265 48 G CA 1.119 45.846 45.100 -0.623 0.000 0.998 48 G HN 0.456 nan 8.290 nan 0.000 0.551 49 D N 0.242 120.510 120.400 -0.221 0.000 2.696 49 D HA 0.410 5.049 4.640 -0.002 0.000 0.269 49 D C 1.108 177.387 176.300 -0.035 0.000 1.319 49 D CA -0.371 53.562 54.000 -0.111 0.000 0.826 49 D CB -0.446 40.293 40.800 -0.102 0.000 1.086 49 D HN 0.503 nan 8.370 nan 0.000 0.481 50 L N 1.746 122.993 121.223 0.040 0.000 2.506 50 L HA 0.163 4.501 4.340 -0.002 0.000 0.281 50 L C -1.577 175.355 176.870 0.104 0.000 1.228 50 L CA -1.069 53.858 54.840 0.145 0.000 0.850 50 L CB -0.025 42.265 42.059 0.385 0.000 1.110 50 L HN 0.093 nan 8.230 nan 0.000 0.496 51 P HA 0.046 nan 4.420 nan 0.000 0.268 51 P C -1.094 176.154 177.300 -0.087 0.000 1.204 51 P CA 0.046 63.124 63.100 -0.038 0.000 0.768 51 P CB 0.651 32.318 31.700 -0.057 0.000 0.842 52 E N 0.867 121.018 120.200 -0.081 0.000 2.199 52 E HA 0.531 4.880 4.350 -0.002 0.000 0.269 52 E C -0.227 176.280 176.600 -0.156 0.000 0.899 52 E CA -0.706 55.632 56.400 -0.103 0.000 0.772 52 E CB 2.024 31.695 29.700 -0.047 0.000 1.155 52 E HN 0.440 nan 8.360 nan 0.000 0.408 53 T N 0.733 115.136 114.554 -0.252 0.000 2.894 53 T HA 0.356 4.705 4.350 -0.002 0.000 0.309 53 T C -1.421 173.199 174.700 -0.133 0.000 1.208 53 T CA -1.020 60.980 62.100 -0.168 0.000 1.016 53 T CB 1.507 70.276 68.868 -0.165 0.000 1.192 53 T HN 0.245 nan 8.240 nan 0.000 0.491 54 K N 3.873 124.258 120.400 -0.024 0.000 2.285 54 K HA 0.489 4.808 4.320 -0.002 0.000 0.286 54 K C -0.122 176.525 176.600 0.079 0.000 1.072 54 K CA -0.731 55.559 56.287 0.004 0.000 0.913 54 K CB -0.392 32.118 32.500 0.015 0.000 1.067 54 K HN 0.651 nan 8.250 nan 0.000 0.479 55 L N 2.901 124.156 121.223 0.054 0.000 2.485 55 L HA 0.078 4.417 4.340 -0.002 0.000 0.275 55 L C 0.498 177.465 176.870 0.161 0.000 1.207 55 L CA 0.096 55.028 54.840 0.155 0.000 0.855 55 L CB 0.791 42.897 42.059 0.078 0.000 1.114 55 L HN 0.683 nan 8.230 nan 0.000 0.485 56 S N 0.321 116.151 115.700 0.217 0.000 2.513 56 S HA 0.406 4.875 4.470 -0.002 0.000 0.299 56 S C 0.587 175.209 174.600 0.037 0.000 1.087 56 S CA -0.184 58.041 58.200 0.041 0.000 1.012 56 S CB 1.899 65.028 63.200 -0.119 0.000 1.044 56 S HN 0.703 nan 8.310 nan 0.000 0.485 57 S N 3.097 118.806 115.700 0.015 0.000 2.412 57 S HA -0.023 4.446 4.470 -0.002 0.000 0.223 57 S C 1.597 176.200 174.600 0.005 0.000 1.048 57 S CA 0.626 58.842 58.200 0.026 0.000 0.954 57 S CB -0.821 62.393 63.200 0.024 0.000 0.840 57 S HN 0.899 nan 8.310 nan 0.000 0.503 58 E N 2.669 122.855 120.200 -0.023 0.000 2.153 58 E HA -0.180 4.168 4.350 -0.002 0.000 0.194 58 E C 2.180 178.753 176.600 -0.045 0.000 0.988 58 E CA 1.476 57.857 56.400 -0.032 0.000 0.811 58 E CB -0.946 28.726 29.700 -0.046 0.000 0.746 58 E HN 0.846 nan 8.360 nan 0.000 0.466 59 I N -1.325 119.192 120.570 -0.089 0.000 3.001 59 I HA -0.042 4.126 4.170 -0.002 0.000 0.268 59 I C 1.586 177.739 176.117 0.059 0.000 1.267 59 I CA 0.751 62.004 61.300 -0.079 0.000 1.472 59 I CB -0.102 37.765 38.000 -0.222 0.000 1.089 59 I HN -0.108 nan 8.210 nan 0.000 0.468 60 K N 1.192 121.638 120.400 0.077 0.000 2.444 60 K HA 0.164 4.482 4.320 -0.002 0.000 0.193 60 K C 0.164 176.809 176.600 0.075 0.000 1.024 60 K CA -0.006 56.369 56.287 0.147 0.000 1.077 60 K CB 0.092 32.690 32.500 0.163 0.000 0.833 60 K HN 0.540 nan 8.250 nan 0.000 0.517 61 Q N 1.049 120.873 119.800 0.040 0.000 2.332 61 Q HA 0.185 4.523 4.340 -0.002 0.000 0.263 61 Q C -0.180 175.833 176.000 0.023 0.000 0.979 61 Q CA -0.090 55.730 55.803 0.027 0.000 0.885 61 Q CB 1.052 29.798 28.738 0.014 0.000 1.218 61 Q HN 0.160 nan 8.270 nan 0.000 0.405 62 I N 3.265 123.851 120.570 0.027 0.000 2.556 62 I HA 0.017 4.185 4.170 -0.002 0.000 0.284 62 I C 0.071 176.211 176.117 0.038 0.000 1.114 62 I CA 0.097 61.414 61.300 0.028 0.000 1.418 62 I CB 0.307 38.326 38.000 0.032 0.000 1.394 62 I HN 0.413 nan 8.210 nan 0.000 0.552 63 M N 7.111 126.745 119.600 0.057 0.000 2.654 63 M HA 0.516 4.995 4.480 -0.002 0.000 0.310 63 M C -2.261 174.110 176.300 0.118 0.000 1.211 63 M CA -2.611 52.750 55.300 0.102 0.000 0.947 63 M CB 0.183 32.868 32.600 0.143 0.000 1.647 63 M HN 0.137 nan 8.290 nan 0.000 0.481 64 P HA 0.042 nan 4.420 nan 0.000 0.269 64 P C -0.233 177.064 177.300 -0.006 0.000 1.217 64 P CA 0.224 63.279 63.100 -0.076 0.000 0.783 64 P CB 0.345 31.831 31.700 -0.356 0.000 0.898 65 D N -2.208 118.161 120.400 -0.051 0.000 2.431 65 D HA 0.072 4.711 4.640 -0.002 0.000 0.213 65 D C -0.508 175.798 176.300 0.011 0.000 1.130 65 D CA 0.032 54.073 54.000 0.068 0.000 0.834 65 D CB -0.236 40.619 40.800 0.092 0.000 0.985 65 D HN 0.091 nan 8.370 nan 0.000 0.504 66 T N -0.022 114.381 114.554 -0.252 0.000 2.921 66 T HA 0.474 4.822 4.350 -0.002 0.000 0.297 66 T C -1.474 172.926 174.700 -0.500 0.000 1.013 66 T CA -0.477 61.514 62.100 -0.180 0.000 0.990 66 T CB 1.316 70.138 68.868 -0.076 0.000 1.023 66 T HN -0.050 nan 8.240 nan 0.000 0.447 67 Y N 1.344 121.679 120.300 0.059 0.000 2.524 67 Y HA 0.731 5.280 4.550 -0.002 0.000 0.347 67 Y C -0.448 175.480 175.900 0.047 0.000 1.005 67 Y CA -1.202 56.939 58.100 0.069 0.000 1.025 67 Y CB 1.684 40.205 38.460 0.101 0.000 1.275 67 Y HN 0.403 nan 8.280 nan 0.000 0.460 68 L N 0.585 121.916 121.223 0.180 0.000 2.354 68 L HA 0.670 5.009 4.340 -0.002 0.000 0.264 68 L C 0.657 177.577 176.870 0.083 0.000 1.008 68 L CA -0.973 53.931 54.840 0.106 0.000 0.819 68 L CB 2.151 44.251 42.059 0.069 0.000 1.339 68 L HN 0.913 nan 8.230 nan 0.000 0.420 69 G N 2.236 111.068 108.800 0.053 0.000 2.341 69 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.292 69 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.292 69 G C -0.035 174.863 174.900 -0.004 0.000 1.021 69 G CA -0.242 44.875 45.100 0.028 0.000 0.905 69 G HN 0.249 nan 8.290 nan 0.000 0.508 70 I N -0.116 120.432 120.570 -0.037 0.000 2.337 70 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 70 I C 1.463 177.526 176.117 -0.090 0.000 1.046 70 I CA -0.477 60.733 61.300 -0.150 0.000 1.324 70 I CB 1.177 38.977 38.000 -0.332 0.000 1.409 70 I HN 0.031 nan 8.210 nan 0.000 0.494 71 K N 5.263 125.615 120.400 -0.080 0.000 2.002 71 K HA -0.126 4.192 4.320 -0.002 0.000 0.209 71 K C 0.355 176.930 176.600 -0.042 0.000 1.048 71 K CA 1.512 57.768 56.287 -0.051 0.000 0.930 71 K CB 0.030 32.497 32.500 -0.055 0.000 0.714 71 K HN 0.638 nan 8.250 nan 0.000 0.438 72 K N -0.531 119.831 120.400 -0.064 0.000 2.427 72 K HA 0.549 4.868 4.320 -0.002 0.000 0.252 72 K C -1.257 175.426 176.600 0.137 0.000 0.931 72 K CA -0.893 55.391 56.287 -0.004 0.000 0.793 72 K CB 2.443 34.864 32.500 -0.132 0.000 1.211 72 K HN -0.234 nan 8.250 nan 0.000 0.426 73 V N 2.119 122.179 119.914 0.244 0.000 2.789 73 V HA 0.505 4.623 4.120 -0.002 0.000 0.311 73 V C -1.237 175.029 176.094 0.288 0.000 1.073 73 V CA -0.980 61.504 62.300 0.307 0.000 0.921 73 V CB 1.945 33.878 31.823 0.183 0.000 1.009 73 V HN 0.659 nan 8.190 nan 0.000 0.426 74 V N 3.121 123.146 119.914 0.184 0.000 2.588 74 V HA 0.961 5.080 4.120 -0.002 0.000 0.304 74 V C -0.258 175.847 176.094 0.019 0.000 1.042 74 V CA -0.034 62.264 62.300 -0.003 0.000 0.877 74 V CB 1.719 33.320 31.823 -0.370 0.000 0.996 74 V HN 1.248 nan 8.190 nan 0.000 0.425 75 A N 7.315 130.168 122.820 0.055 0.000 2.386 75 A HA 0.995 5.314 4.320 -0.002 0.000 0.311 75 A C -1.019 176.599 177.584 0.058 0.000 1.068 75 A CA -0.552 51.538 52.037 0.088 0.000 0.743 75 A CB 1.559 20.694 19.000 0.225 0.000 1.258 75 A HN 1.716 nan 8.150 nan 0.000 0.429 76 L N -1.143 120.112 121.223 0.053 0.000 2.720 76 L HA 0.994 5.333 4.340 -0.002 0.000 0.261 76 L C -0.635 176.261 176.870 0.042 0.000 1.046 76 L CA -0.633 54.230 54.840 0.038 0.000 0.886 76 L CB 1.508 43.579 42.059 0.021 0.000 1.493 76 L HN 0.837 nan 8.230 nan 0.000 0.407 77 S N -1.223 114.495 115.700 0.030 0.000 2.636 77 S HA 0.474 4.942 4.470 -0.002 0.000 0.268 77 S C -1.636 172.963 174.600 -0.002 0.000 1.159 77 S CA 0.145 58.362 58.200 0.028 0.000 0.815 77 S CB 1.543 64.780 63.200 0.063 0.000 1.130 77 S HN 0.991 nan 8.310 nan 0.000 0.471 78 D N 0.519 120.895 120.400 -0.040 0.000 2.697 78 D HA -0.132 4.506 4.640 -0.002 0.000 0.238 78 D C 0.867 177.082 176.300 -0.140 0.000 1.152 78 D CA 0.836 54.738 54.000 -0.164 0.000 0.666 78 D CB -1.417 39.405 40.800 0.037 0.000 1.037 78 D HN 0.277 nan 8.370 nan 0.000 0.423 79 V N 0.153 119.980 119.914 -0.146 0.000 2.490 79 V HA -0.237 3.882 4.120 -0.002 0.000 0.250 79 V C 1.247 177.346 176.094 0.008 0.000 1.061 79 V CA 1.519 63.791 62.300 -0.046 0.000 1.064 79 V CB -0.442 31.369 31.823 -0.020 0.000 0.670 79 V HN 0.689 nan 8.190 nan 0.000 0.461 80 H N -0.284 118.766 119.070 -0.033 0.000 2.506 80 H HA -0.202 4.352 4.556 -0.003 0.000 0.323 80 H C 1.571 176.910 175.328 0.019 0.000 1.076 80 H CA 1.044 57.068 56.048 -0.040 0.000 1.108 80 H CB -1.474 28.246 29.762 -0.071 0.000 1.569 80 H HN 0.693 nan 8.280 nan 0.000 0.399 81 G N 0.844 109.693 108.800 0.083 0.000 2.166 81 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.260 81 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.260 81 G C 0.370 175.306 174.900 0.061 0.000 0.986 81 G CA 0.511 45.660 45.100 0.081 0.000 0.683 81 G HN 0.492 nan 8.290 nan 0.000 0.527 82 Q N -0.458 119.389 119.800 0.079 0.000 2.810 82 Q HA 0.353 4.692 4.340 -0.002 0.000 0.236 82 Q C 0.846 176.883 176.000 0.061 0.000 1.278 82 Q CA -0.643 55.203 55.803 0.071 0.000 1.065 82 Q CB 0.199 28.985 28.738 0.080 0.000 1.364 82 Q HN 0.673 nan 8.270 nan 0.000 0.570 83 Y N 2.846 123.096 120.300 -0.084 0.000 2.145 83 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 83 Y C 1.154 176.994 175.900 -0.099 0.000 1.145 83 Y CA 1.937 59.979 58.100 -0.097 0.000 1.148 83 Y CB 0.547 38.943 38.460 -0.106 0.000 0.981 83 Y HN 0.369 nan 8.280 nan 0.000 0.507 84 D N -0.234 120.119 120.400 -0.079 0.000 2.123 84 D HA -0.198 4.441 4.640 -0.002 0.000 0.196 84 D C 2.377 178.602 176.300 -0.124 0.000 0.992 84 D CA 1.769 55.680 54.000 -0.149 0.000 0.833 84 D CB -0.515 40.298 40.800 0.021 0.000 0.954 84 D HN 0.342 nan 8.370 nan 0.000 0.455 85 V N 1.189 121.088 119.914 -0.024 0.000 2.295 85 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 85 V C 2.512 178.630 176.094 0.040 0.000 1.049 85 V CA 1.153 63.492 62.300 0.064 0.000 1.024 85 V CB -0.533 31.293 31.823 0.004 0.000 0.648 85 V HN 0.123 nan 8.190 nan 0.000 0.447 86 L N -0.238 120.942 121.223 -0.073 0.000 2.012 86 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 86 L C 2.223 178.965 176.870 -0.213 0.000 1.073 86 L CA 1.996 56.778 54.840 -0.096 0.000 0.748 86 L CB -0.723 41.283 42.059 -0.088 0.000 0.891 86 L HN 0.257 nan 8.230 nan 0.000 0.431 87 L N -0.870 120.071 121.223 -0.469 0.000 2.042 87 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 87 L C 2.374 179.066 176.870 -0.297 0.000 1.076 87 L CA 2.422 56.929 54.840 -0.555 0.000 0.749 87 L CB -0.912 40.638 42.059 -0.849 0.000 0.893 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 T N -0.446 113.979 114.554 -0.215 0.000 2.708 88 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 88 T C 1.760 176.319 174.700 -0.235 0.000 1.037 88 T CA 1.626 63.601 62.100 -0.208 0.000 1.146 88 T CB -0.416 68.350 68.868 -0.171 0.000 0.865 88 T HN 0.288 nan 8.240 nan 0.000 0.435 89 L N 1.134 122.312 121.223 -0.075 0.000 2.012 89 L HA 0.014 4.353 4.340 -0.002 0.000 0.210 89 L C 2.142 178.966 176.870 -0.077 0.000 1.073 89 L CA 1.658 56.487 54.840 -0.019 0.000 0.748 89 L CB -0.816 41.338 42.059 0.157 0.000 0.891 89 L HN 0.254 nan 8.230 nan 0.000 0.431 90 L N -0.857 120.319 121.223 -0.079 0.000 2.083 90 L HA -0.207 4.131 4.340 -0.002 0.000 0.209 90 L C 2.586 179.397 176.870 -0.097 0.000 1.083 90 L CA 1.422 56.214 54.840 -0.080 0.000 0.752 90 L CB -0.589 41.458 42.059 -0.021 0.000 0.899 90 L HN 0.285 nan 8.230 nan 0.000 0.433 91 K N -0.251 120.080 120.400 -0.116 0.000 2.062 91 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 91 K C 2.178 178.710 176.600 -0.113 0.000 1.051 91 K CA 0.783 57.006 56.287 -0.107 0.000 0.941 91 K CB 0.017 32.444 32.500 -0.120 0.000 0.719 91 K HN 0.059 nan 8.250 nan 0.000 0.440 92 K N 0.813 121.123 120.400 -0.150 0.000 2.147 92 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 92 K C 1.730 178.268 176.600 -0.103 0.000 1.049 92 K CA 1.223 57.420 56.287 -0.149 0.000 0.936 92 K CB 0.063 32.425 32.500 -0.230 0.000 0.722 92 K HN 0.189 nan 8.250 nan 0.000 0.446 93 Q N 0.514 120.257 119.800 -0.095 0.000 2.280 93 Q HA 0.077 4.415 4.340 -0.002 0.000 0.201 93 Q C -0.336 175.623 176.000 -0.069 0.000 0.890 93 Q CA -0.018 55.742 55.803 -0.073 0.000 0.947 93 Q CB 0.476 29.168 28.738 -0.076 0.000 1.081 93 Q HN 0.231 nan 8.270 nan 0.000 0.502 94 K N 0.320 120.677 120.400 -0.072 0.000 3.069 94 K HA -0.180 4.138 4.320 -0.002 0.000 0.267 94 K C 0.661 177.216 176.600 -0.075 0.000 1.082 94 K CA 0.236 56.488 56.287 -0.058 0.000 0.782 94 K CB -0.941 31.542 32.500 -0.029 0.000 1.230 94 K HN 0.170 nan 8.250 nan 0.000 0.488 95 I N 0.140 120.622 120.570 -0.147 0.000 2.584 95 I HA 0.006 4.174 4.170 -0.002 0.000 0.255 95 I C 1.476 177.443 176.117 -0.249 0.000 1.145 95 I CA 1.154 62.279 61.300 -0.291 0.000 1.462 95 I CB -0.578 37.184 38.000 -0.397 0.000 1.102 95 I HN 0.290 nan 8.210 nan 0.000 0.433 96 I N -1.102 119.405 120.570 -0.106 0.000 2.957 96 I HA 0.494 4.662 4.170 -0.002 0.000 0.310 96 I C -0.518 175.592 176.117 -0.011 0.000 1.063 96 I CA -1.063 60.229 61.300 -0.014 0.000 1.033 96 I CB 1.920 39.993 38.000 0.122 0.000 1.230 96 I HN -0.115 nan 8.210 nan 0.000 0.447 97 D N 1.527 121.941 120.400 0.023 0.000 2.511 97 D HA 0.183 4.821 4.640 -0.002 0.000 0.276 97 D C 1.207 177.514 176.300 0.012 0.000 1.220 97 D CA -0.078 53.930 54.000 0.013 0.000 1.077 97 D CB 0.379 41.195 40.800 0.026 0.000 1.126 97 D HN 0.658 nan 8.370 nan 0.000 0.583 98 S N -1.138 114.565 115.700 0.005 0.000 2.400 98 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 98 S C 0.972 175.580 174.600 0.012 0.000 1.025 98 S CA 1.177 59.376 58.200 -0.002 0.000 0.993 98 S CB -0.474 62.724 63.200 -0.004 0.000 0.808 98 S HN 0.493 nan 8.310 nan 0.000 0.478 99 D N 1.245 121.666 120.400 0.034 0.000 2.340 99 D HA 0.236 4.874 4.640 -0.002 0.000 0.220 99 D C 1.404 177.757 176.300 0.089 0.000 1.039 99 D CA 0.802 54.833 54.000 0.053 0.000 0.866 99 D CB -0.029 40.805 40.800 0.058 0.000 0.913 99 D HN 0.633 nan 8.370 nan 0.000 0.523 100 G N 1.346 110.202 108.800 0.094 0.000 2.137 100 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.237 100 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.237 100 G C -0.077 174.999 174.900 0.292 0.000 1.002 100 G CA -0.285 44.915 45.100 0.167 0.000 0.702 100 G HN 0.362 nan 8.290 nan 0.000 0.515 101 N N -0.525 118.296 118.700 0.203 0.000 2.456 101 N HA 0.378 5.116 4.740 -0.002 0.000 0.296 101 N C 0.296 175.948 175.510 0.236 0.000 1.102 101 N CA -0.780 52.401 53.050 0.219 0.000 0.924 101 N CB 0.863 39.447 38.487 0.161 0.000 1.186 101 N HN 0.303 nan 8.380 nan 0.000 0.492 102 W N 1.807 123.143 121.300 0.060 0.000 2.493 102 W HA -0.029 4.630 4.660 -0.002 0.000 0.337 102 W C -0.472 176.095 176.519 0.079 0.000 1.234 102 W CA 0.219 57.598 57.345 0.058 0.000 1.286 102 W CB 0.074 29.546 29.460 0.020 0.000 1.188 102 W HN 0.567 nan 8.180 nan 0.000 0.564 103 A N 6.300 128.912 122.820 -0.347 0.000 2.592 103 A HA 0.136 4.455 4.320 -0.002 0.000 0.290 103 A C 0.018 177.404 177.584 -0.331 0.000 0.998 103 A CA -0.424 51.481 52.037 -0.219 0.000 0.983 103 A CB -0.515 18.433 19.000 -0.087 0.000 1.240 103 A HN 0.536 nan 8.150 nan 0.000 0.535 104 F N 1.086 120.361 119.950 -1.125 0.000 2.660 104 F HA 0.405 4.930 4.527 -0.003 0.000 0.302 104 F C 1.545 177.184 175.800 -0.268 0.000 1.103 104 F CA 0.170 57.678 58.000 -0.820 0.000 1.340 104 F CB -0.250 37.979 39.000 -1.284 0.000 1.048 104 F HN 0.462 nan 8.300 nan 0.000 0.551 105 G N 1.134 109.926 108.800 -0.013 0.000 2.651 105 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.315 105 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.315 105 G C 1.016 176.137 174.900 0.367 0.000 1.258 105 G CA 0.630 45.840 45.100 0.184 0.000 1.002 105 G HN 0.421 nan 8.290 nan 0.000 0.551 106 E N 1.743 122.028 120.200 0.143 0.000 2.476 106 E HA 0.347 4.696 4.350 -0.002 0.000 0.191 106 E C 1.489 178.221 176.600 0.220 0.000 1.064 106 E CA 0.120 56.623 56.400 0.172 0.000 0.866 106 E CB 0.081 29.831 29.700 0.082 0.000 0.952 106 E HN 0.662 nan 8.360 nan 0.000 0.492 107 G N 0.184 109.054 108.800 0.118 0.000 2.606 107 G HA2 0.081 4.039 3.960 -0.002 0.000 0.252 107 G HA3 0.081 4.039 3.960 -0.002 0.000 0.252 107 G C -0.587 174.762 174.900 0.749 0.000 1.206 107 G CA -0.351 44.812 45.100 0.104 0.000 0.861 107 G HN 0.246 nan 8.290 nan 0.000 0.561 108 H N -0.334 118.997 119.070 0.435 0.000 2.492 108 H HA 0.384 4.938 4.556 -0.003 0.000 0.345 108 H C -0.259 175.301 175.328 0.387 0.000 1.136 108 H CA -0.669 55.589 56.048 0.349 0.000 1.202 108 H CB 2.193 32.056 29.762 0.169 0.000 1.524 108 H HN 0.401 nan 8.280 nan 0.000 0.506 109 M N 3.461 123.297 119.600 0.394 0.000 2.436 109 M HA 0.408 4.886 4.480 -0.002 0.000 0.331 109 M C -1.708 174.666 176.300 0.124 0.000 1.135 109 M CA -0.909 54.516 55.300 0.208 0.000 0.987 109 M CB 1.228 33.961 32.600 0.222 0.000 1.687 109 M HN 0.298 nan 8.290 nan 0.000 0.445 110 V N 6.303 126.238 119.914 0.034 0.000 2.409 110 V HA 0.381 4.499 4.120 -0.002 0.000 0.290 110 V C -0.589 175.508 176.094 0.004 0.000 1.017 110 V CA -0.493 61.784 62.300 -0.037 0.000 0.841 110 V CB 1.455 33.081 31.823 -0.330 0.000 1.003 110 V HN 0.980 nan 8.190 nan 0.000 0.426 111 M N 4.961 124.567 119.600 0.010 0.000 2.055 111 M HA 0.270 4.749 4.480 -0.002 0.000 0.347 111 M C 0.845 177.148 176.300 0.004 0.000 1.123 111 M CA -0.409 54.899 55.300 0.013 0.000 1.035 111 M CB 1.159 33.762 32.600 0.005 0.000 1.484 111 M HN 0.764 nan 8.290 nan 0.000 0.428 112 T N 1.720 116.303 114.554 0.047 0.000 3.802 112 T HA 0.482 4.831 4.350 -0.002 0.000 0.243 112 T C 0.745 175.505 174.700 0.100 0.000 0.934 112 T CA 0.190 62.337 62.100 0.077 0.000 0.931 112 T CB -1.258 67.689 68.868 0.132 0.000 1.167 112 T HN 1.052 nan 8.240 nan 0.000 0.655 113 G N 1.242 110.015 108.800 -0.045 0.000 2.796 113 G HA2 0.020 3.979 3.960 -0.002 0.000 0.571 113 G HA3 0.020 3.979 3.960 -0.002 0.000 0.571 113 G C -0.499 174.252 174.900 -0.248 0.000 1.370 113 G CA -0.421 44.559 45.100 -0.200 0.000 0.856 113 G HN 0.599 nan 8.290 nan 0.000 0.538 114 D N -1.573 118.594 120.400 -0.387 0.000 2.760 114 D HA -0.144 4.495 4.640 -0.002 0.000 0.244 114 D C 1.417 177.431 176.300 -0.477 0.000 1.123 114 D CA 1.186 54.925 54.000 -0.435 0.000 0.719 114 D CB -1.133 39.359 40.800 -0.512 0.000 1.045 114 D HN 0.711 nan 8.370 nan 0.000 0.426 115 I N -0.878 119.549 120.570 -0.238 0.000 2.400 115 I HA -0.064 4.105 4.170 -0.002 0.000 0.248 115 I C 1.424 177.415 176.117 -0.211 0.000 1.109 115 I CA 0.400 61.561 61.300 -0.232 0.000 1.425 115 I CB 0.043 37.892 38.000 -0.252 0.000 1.094 115 I HN 0.020 nan 8.210 nan 0.000 0.425 116 F N 2.008 121.884 119.950 -0.124 0.000 2.485 116 F HA 0.075 4.601 4.527 -0.002 0.000 0.327 116 F C 0.421 176.286 175.800 0.108 0.000 1.203 116 F CA 0.154 58.149 58.000 -0.010 0.000 1.295 116 F CB 0.100 39.105 39.000 0.009 0.000 1.191 116 F HN 0.084 nan 8.300 nan 0.000 0.588 117 D N 0.491 121.131 120.400 0.400 0.000 10.847 117 D HA -0.190 4.449 4.640 -0.002 0.000 0.350 117 D C 0.594 177.040 176.300 0.242 0.000 3.129 117 D CA 0.637 54.832 54.000 0.326 0.000 2.659 117 D CB -0.039 40.961 40.800 0.332 0.000 1.194 117 D HN 0.762 nan 8.370 nan 0.000 0.939 118 R N -1.219 119.414 120.500 0.221 0.000 1.364 118 R HA -0.207 4.131 4.340 -0.002 0.000 0.054 118 R C 1.207 177.689 176.300 0.304 0.000 0.950 118 R CA 2.123 58.324 56.100 0.168 0.000 1.972 118 R CB -1.780 28.493 30.300 -0.045 0.000 0.282 118 R HN 0.656 nan 8.270 nan 0.000 0.723 119 G N 0.782 109.764 108.800 0.303 0.000 2.634 119 G HA2 0.225 4.183 3.960 -0.002 0.000 0.255 119 G HA3 0.225 4.183 3.960 -0.002 0.000 0.255 119 G C 0.528 175.649 174.900 0.367 0.000 1.205 119 G CA 0.381 45.690 45.100 0.349 0.000 0.884 119 G HN 0.646 nan 8.290 nan 0.000 0.549 120 H N -1.961 117.138 119.070 0.048 0.000 2.652 120 H HA 0.178 4.732 4.556 -0.003 0.000 0.274 120 H C 0.352 175.701 175.328 0.034 0.000 1.021 120 H CA -0.041 55.887 56.048 -0.201 0.000 1.187 120 H CB 0.406 29.930 29.762 -0.397 0.000 1.505 120 H HN 0.556 nan 8.280 nan 0.000 0.530 121 Q N 1.301 120.968 119.800 -0.223 0.000 2.217 121 Q HA 0.257 4.595 4.340 -0.002 0.000 0.340 121 Q C 0.745 176.745 176.000 0.000 0.000 0.893 121 Q CA -0.202 55.517 55.803 -0.140 0.000 1.142 121 Q CB 1.686 30.274 28.738 -0.250 0.000 1.288 121 Q HN 0.061 nan 8.270 nan 0.000 0.426 122 V N 0.398 120.377 119.914 0.109 0.000 2.261 122 V HA -0.321 3.797 4.120 -0.002 0.000 0.246 122 V C 1.588 177.592 176.094 -0.150 0.000 1.047 122 V CA 2.365 64.632 62.300 -0.055 0.000 1.015 122 V CB -0.407 31.352 31.823 -0.107 0.000 0.642 122 V HN 0.564 nan 8.190 nan 0.000 0.446 123 N N -0.378 118.284 118.700 -0.062 0.000 2.223 123 N HA -0.177 4.561 4.740 -0.002 0.000 0.185 123 N C 1.785 177.279 175.510 -0.026 0.000 1.016 123 N CA 1.085 54.080 53.050 -0.091 0.000 0.863 123 N CB -0.107 38.364 38.487 -0.027 0.000 0.983 123 N HN 0.506 nan 8.380 nan 0.000 0.429 124 E N 0.212 120.362 120.200 -0.083 0.000 2.051 124 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 124 E C 2.004 178.526 176.600 -0.130 0.000 0.991 124 E CA 0.679 56.904 56.400 -0.292 0.000 0.799 124 E CB -0.281 29.002 29.700 -0.695 0.000 0.748 124 E HN 0.105 nan 8.360 nan 0.000 0.449 125 V N 0.823 120.754 119.914 0.028 0.000 2.295 125 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 125 V C 2.269 178.459 176.094 0.160 0.000 1.049 125 V CA 1.533 63.967 62.300 0.223 0.000 1.024 125 V CB -0.561 31.324 31.823 0.103 0.000 0.648 125 V HN 0.227 nan 8.190 nan 0.000 0.447 126 L N -1.633 119.549 121.223 -0.067 0.000 1.989 126 L HA -0.216 4.122 4.340 -0.002 0.000 0.211 126 L C 2.463 179.202 176.870 -0.218 0.000 1.071 126 L CA 2.229 56.974 54.840 -0.159 0.000 0.749 126 L CB -0.589 41.209 42.059 -0.435 0.000 0.890 126 L HN 0.367 nan 8.230 nan 0.000 0.431 127 W N -0.970 120.275 121.300 -0.091 0.000 2.402 127 W HA -0.217 4.441 4.660 -0.003 0.000 0.286 127 W C 2.469 178.987 176.519 -0.002 0.000 1.221 127 W CA 0.302 57.550 57.345 -0.161 0.000 1.257 127 W CB -0.262 29.080 29.460 -0.197 0.000 1.120 127 W HN 0.083 nan 8.180 nan 0.000 0.551 128 F N 0.455 120.518 119.950 0.189 0.000 2.113 128 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 128 F C 2.192 178.106 175.800 0.191 0.000 1.103 128 F CA 1.587 59.721 58.000 0.224 0.000 1.248 128 F CB -0.614 38.600 39.000 0.357 0.000 0.999 128 F HN -0.276 nan 8.300 nan 0.000 0.475 129 M N -0.588 119.012 119.600 -0.001 0.000 2.159 129 M HA -0.210 4.269 4.480 -0.002 0.000 0.263 129 M C 2.173 178.465 176.300 -0.013 0.000 1.063 129 M CA 1.472 56.745 55.300 -0.045 0.000 1.110 129 M CB -1.808 30.946 32.600 0.258 0.000 1.374 129 M HN 0.419 nan 8.290 nan 0.000 0.411 130 Y N 1.189 121.272 120.300 -0.362 0.000 2.181 130 Y HA -0.282 4.267 4.550 -0.003 0.000 0.288 130 Y C 2.653 178.340 175.900 -0.356 0.000 1.146 130 Y CA 2.385 60.023 58.100 -0.769 0.000 1.164 130 Y CB -0.436 37.359 38.460 -1.109 0.000 0.982 130 Y HN 0.371 nan 8.280 nan 0.000 0.515 131 Q N -0.082 119.739 119.800 0.035 0.000 2.079 131 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 131 Q C 2.279 178.187 176.000 -0.153 0.000 0.974 131 Q CA 1.789 57.591 55.803 -0.002 0.000 0.840 131 Q CB -0.284 28.493 28.738 0.065 0.000 0.898 131 Q HN 0.609 nan 8.270 nan 0.000 0.430 132 L N 0.876 121.934 121.223 -0.274 0.000 2.079 132 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 132 L C 2.321 179.008 176.870 -0.306 0.000 1.081 132 L CA 1.421 56.108 54.840 -0.256 0.000 0.752 132 L CB -0.579 41.278 42.059 -0.337 0.000 0.896 132 L HN 0.432 nan 8.230 nan 0.000 0.433 133 D N -0.185 120.056 120.400 -0.265 0.000 2.106 133 D HA -0.280 4.359 4.640 -0.002 0.000 0.191 133 D C 2.094 178.181 176.300 -0.355 0.000 0.997 133 D CA 1.630 55.463 54.000 -0.278 0.000 0.834 133 D CB 0.130 40.858 40.800 -0.121 0.000 0.956 133 D HN 0.203 nan 8.370 nan 0.000 0.448 134 Q N 0.379 119.984 119.800 -0.326 0.000 2.079 134 Q HA -0.088 4.250 4.340 -0.002 0.000 0.200 134 Q C 2.236 178.075 176.000 -0.269 0.000 0.974 134 Q CA 1.551 57.187 55.803 -0.278 0.000 0.840 134 Q CB -0.260 28.343 28.738 -0.226 0.000 0.898 134 Q HN 0.375 nan 8.270 nan 0.000 0.430 135 Q N -0.689 118.958 119.800 -0.255 0.000 2.124 135 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 135 Q C 1.998 177.689 176.000 -0.514 0.000 0.977 135 Q CA 1.315 56.985 55.803 -0.222 0.000 0.850 135 Q CB -0.232 28.481 28.738 -0.042 0.000 0.901 135 Q HN 0.510 nan 8.270 nan 0.000 0.429 136 A N 1.267 123.517 122.820 -0.950 0.000 1.873 136 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 136 A C 2.026 179.142 177.584 -0.779 0.000 1.186 136 A CA 1.530 52.582 52.037 -1.642 0.000 0.616 136 A CB -0.511 17.346 19.000 -1.905 0.000 0.823 136 A HN 0.243 nan 8.150 nan 0.000 0.442 137 R N -0.309 119.872 120.500 -0.533 0.000 2.081 137 R HA -0.175 4.163 4.340 -0.002 0.000 0.235 137 R C 1.353 177.521 176.300 -0.219 0.000 1.131 137 R CA 1.886 57.791 56.100 -0.326 0.000 0.960 137 R CB -0.367 29.777 30.300 -0.260 0.000 0.856 137 R HN 0.421 nan 8.270 nan 0.000 0.436 138 D N 0.127 120.403 120.400 -0.207 0.000 2.182 138 D HA -0.131 4.507 4.640 -0.002 0.000 0.201 138 D C 1.356 177.613 176.300 -0.073 0.000 0.986 138 D CA 1.528 55.460 54.000 -0.114 0.000 0.847 138 D CB -0.083 40.664 40.800 -0.088 0.000 0.942 138 D HN 0.432 nan 8.370 nan 0.000 0.467 139 A N -0.654 122.109 122.820 -0.096 0.000 2.251 139 A HA 0.436 4.754 4.320 -0.002 0.000 0.209 139 A C 1.757 179.361 177.584 0.032 0.000 1.187 139 A CA 1.011 53.064 52.037 0.027 0.000 0.823 139 A CB -0.058 19.058 19.000 0.194 0.000 0.846 139 A HN 0.239 nan 8.150 nan 0.000 0.486 140 G N -2.189 106.589 108.800 -0.037 0.000 2.157 140 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.248 140 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.248 140 G C 0.728 175.639 174.900 0.017 0.000 0.979 140 G CA 0.408 45.505 45.100 -0.004 0.000 0.650 140 G HN 1.315 nan 8.290 nan 0.000 0.529 141 G N -1.330 107.443 108.800 -0.044 0.000 2.857 141 G HA2 0.832 4.791 3.960 -0.002 0.000 0.217 141 G HA3 0.832 4.791 3.960 -0.002 0.000 0.217 141 G C -0.353 174.310 174.900 -0.395 0.000 1.357 141 G CA -0.226 44.872 45.100 -0.004 0.000 1.033 141 G HN 0.876 nan 8.290 nan 0.000 0.571 142 M N -0.809 118.438 119.600 -0.588 0.000 2.490 142 M HA 0.409 4.887 4.480 -0.002 0.000 0.286 142 M C -1.924 173.932 176.300 -0.740 0.000 1.185 142 M CA -0.540 54.241 55.300 -0.866 0.000 0.912 142 M CB 2.343 34.149 32.600 -1.324 0.000 1.744 142 M HN 0.285 nan 8.290 nan 0.000 0.494 143 V N 4.013 123.518 119.914 -0.682 0.000 2.384 143 V HA 0.439 4.557 4.120 -0.002 0.000 0.287 143 V C -0.722 175.085 176.094 -0.478 0.000 1.020 143 V CA -0.587 61.462 62.300 -0.418 0.000 0.850 143 V CB 1.459 33.115 31.823 -0.279 0.000 0.987 143 V HN 0.689 nan 8.190 nan 0.000 0.436 144 H N 5.438 124.402 119.070 -0.176 0.000 2.690 144 H HA 0.309 4.864 4.556 -0.003 0.000 0.280 144 H C -0.526 174.712 175.328 -0.149 0.000 1.138 144 H CA -0.622 55.321 56.048 -0.175 0.000 1.241 144 H CB 1.719 31.364 29.762 -0.195 0.000 1.394 144 H HN 0.399 nan 8.280 nan 0.000 0.489 145 L N 5.357 126.520 121.223 -0.100 0.000 2.261 145 L HA 0.270 4.608 4.340 -0.002 0.000 0.289 145 L C -0.790 175.974 176.870 -0.176 0.000 1.059 145 L CA -0.220 54.526 54.840 -0.156 0.000 0.816 145 L CB 0.141 42.027 42.059 -0.289 0.000 1.191 145 L HN 0.408 nan 8.230 nan 0.000 0.431 146 L N 5.067 126.211 121.223 -0.131 0.000 2.343 146 L HA 0.446 4.785 4.340 -0.002 0.000 0.275 146 L C 0.183 176.926 176.870 -0.211 0.000 1.056 146 L CA -0.768 53.984 54.840 -0.146 0.000 0.804 146 L CB 1.308 43.314 42.059 -0.089 0.000 1.203 146 L HN 0.487 nan 8.230 nan 0.000 0.440 147 M N 1.882 121.324 119.600 -0.264 0.000 2.188 147 M HA 0.233 4.711 4.480 -0.002 0.000 0.354 147 M C 0.456 176.515 176.300 -0.401 0.000 1.342 147 M CA 0.049 55.156 55.300 -0.322 0.000 1.117 147 M CB 0.566 32.953 32.600 -0.355 0.000 1.670 147 M HN 0.698 nan 8.290 nan 0.000 0.466 148 G N 2.443 110.958 108.800 -0.476 0.000 2.552 148 G HA2 0.316 4.274 3.960 -0.002 0.000 0.318 148 G HA3 0.316 4.274 3.960 -0.002 0.000 0.318 148 G C 0.593 175.081 174.900 -0.687 0.000 1.240 148 G CA -0.631 43.957 45.100 -0.853 0.000 1.002 148 G HN 0.869 nan 8.290 nan 0.000 0.493 149 N N -1.931 116.278 118.700 -0.818 0.000 2.309 149 N HA -0.159 4.580 4.740 -0.002 0.000 0.182 149 N C 1.427 176.641 175.510 -0.493 0.000 1.018 149 N CA 1.039 53.645 53.050 -0.739 0.000 0.876 149 N CB -0.146 37.376 38.487 -1.607 0.000 0.972 149 N HN 0.529 nan 8.380 nan 0.000 0.434 150 H N -0.056 118.794 119.070 -0.367 0.000 2.428 150 H HA 0.030 4.584 4.556 -0.002 0.000 0.296 150 H C 1.236 176.461 175.328 -0.170 0.000 1.062 150 H CA 1.133 57.092 56.048 -0.149 0.000 1.350 150 H CB 0.321 30.078 29.762 -0.009 0.000 1.403 150 H HN 0.386 nan 8.280 nan 0.000 0.533 151 E N 0.938 121.061 120.200 -0.129 0.000 2.106 151 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 151 E C 2.333 178.790 176.600 -0.239 0.000 0.984 151 E CA 0.812 57.070 56.400 -0.237 0.000 0.806 151 E CB -0.039 29.563 29.700 -0.164 0.000 0.750 151 E HN 0.502 nan 8.360 nan 0.000 0.458 152 Q N -0.549 119.154 119.800 -0.162 0.000 2.119 152 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 152 Q C 2.155 178.179 176.000 0.040 0.000 0.972 152 Q CA 1.306 57.094 55.803 -0.026 0.000 0.847 152 Q CB -0.108 28.639 28.738 0.015 0.000 0.903 152 Q HN 0.327 nan 8.270 nan 0.000 0.433 153 M N -0.386 119.226 119.600 0.020 0.000 2.077 153 M HA -0.174 4.305 4.480 -0.002 0.000 0.261 153 M C 2.262 178.591 176.300 0.048 0.000 1.070 153 M CA 1.201 56.555 55.300 0.091 0.000 1.125 153 M CB -0.289 32.363 32.600 0.087 0.000 1.339 153 M HN 0.033 nan 8.290 nan 0.000 0.409 154 V N 0.577 120.457 119.914 -0.058 0.000 2.255 154 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 154 V C 2.305 178.356 176.094 -0.071 0.000 1.051 154 V CA 1.749 63.999 62.300 -0.083 0.000 1.018 154 V CB -0.658 30.888 31.823 -0.461 0.000 0.641 154 V HN 0.356 nan 8.190 nan 0.000 0.445 155 L N 0.907 122.034 121.223 -0.160 0.000 2.127 155 L HA -0.086 4.252 4.340 -0.002 0.000 0.211 155 L C 2.368 179.248 176.870 0.016 0.000 1.089 155 L CA 2.232 57.035 54.840 -0.061 0.000 0.757 155 L CB -1.248 40.773 42.059 -0.064 0.000 0.899 155 L HN 0.400 nan 8.230 nan 0.000 0.434 156 G N -2.393 106.429 108.800 0.037 0.000 2.777 156 G HA2 0.319 4.278 3.960 -0.002 0.000 0.211 156 G HA3 0.319 4.278 3.960 -0.002 0.000 0.211 156 G C 1.223 176.166 174.900 0.071 0.000 1.149 156 G CA 0.538 45.674 45.100 0.060 0.000 0.785 156 G HN 0.555 nan 8.290 nan 0.000 0.536 157 G N -0.128 108.723 108.800 0.085 0.000 2.168 157 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.197 157 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.197 157 G C -0.130 174.835 174.900 0.108 0.000 0.997 157 G CA 0.158 45.316 45.100 0.096 0.000 0.658 157 G HN 0.481 nan 8.290 nan 0.000 0.513 158 D N 1.097 121.573 120.400 0.127 0.000 2.441 158 D HA 0.459 5.097 4.640 -0.002 0.000 0.221 158 D C 1.406 177.803 176.300 0.161 0.000 1.156 158 D CA -0.433 53.655 54.000 0.146 0.000 0.896 158 D CB -0.011 40.905 40.800 0.194 0.000 1.028 158 D HN 0.270 nan 8.370 nan 0.000 0.509 159 L N 3.490 124.786 121.223 0.121 0.000 2.791 159 L HA 0.309 4.647 4.340 -0.002 0.000 0.239 159 L C 2.030 178.923 176.870 0.038 0.000 1.203 159 L CA -0.345 54.553 54.840 0.097 0.000 1.002 159 L CB 0.091 42.196 42.059 0.075 0.000 1.295 159 L HN 0.110 nan 8.230 nan 0.000 0.504 160 R N -0.156 120.348 120.500 0.007 0.000 2.200 160 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 160 R C 0.784 176.813 176.300 -0.451 0.000 1.127 160 R CA 1.537 57.487 56.100 -0.250 0.000 0.989 160 R CB -0.120 29.943 30.300 -0.395 0.000 0.869 160 R HN 0.392 nan 8.270 nan 0.000 0.459 161 Y N -0.921 119.448 120.300 0.114 0.000 2.531 161 Y HA 0.199 4.747 4.550 -0.003 0.000 0.249 161 Y C 0.342 176.303 175.900 0.101 0.000 1.168 161 Y CA -0.603 57.574 58.100 0.128 0.000 1.226 161 Y CB 0.631 39.243 38.460 0.253 0.000 1.177 161 Y HN -0.264 nan 8.280 nan 0.000 0.527 162 V N 2.141 122.129 119.914 0.123 0.000 2.585 162 V HA -0.100 4.019 4.120 -0.002 0.000 0.296 162 V C 0.737 176.909 176.094 0.131 0.000 1.035 162 V CA -0.474 61.840 62.300 0.024 0.000 1.084 162 V CB 0.035 31.645 31.823 -0.355 0.000 0.953 162 V HN 0.324 nan 8.190 nan 0.000 0.483 163 H N 4.265 123.465 119.070 0.217 0.000 2.964 163 H HA -0.012 4.543 4.556 -0.002 0.000 0.328 163 H C 1.169 176.556 175.328 0.100 0.000 1.030 163 H CA 0.685 56.837 56.048 0.175 0.000 1.445 163 H CB 0.793 30.686 29.762 0.219 0.000 1.449 163 H HN 0.834 nan 8.280 nan 0.000 0.581 164 Q N 4.995 124.770 119.800 -0.042 0.000 2.248 164 Q HA -0.224 4.115 4.340 -0.002 0.000 0.208 164 Q C 2.065 178.147 176.000 0.137 0.000 0.984 164 Q CA 1.902 57.723 55.803 0.029 0.000 0.875 164 Q CB 0.047 28.736 28.738 -0.082 0.000 0.910 164 Q HN 0.784 nan 8.270 nan 0.000 0.433 165 R N -1.171 119.507 120.500 0.295 0.000 2.193 165 R HA -0.170 4.168 4.340 -0.002 0.000 0.229 165 R C 0.954 177.184 176.300 -0.116 0.000 1.110 165 R CA 1.586 57.690 56.100 0.006 0.000 0.988 165 R CB -0.588 29.586 30.300 -0.211 0.000 0.871 165 R HN 0.377 nan 8.270 nan 0.000 0.458 166 Y N 1.101 121.556 120.300 0.258 0.000 2.529 166 Y HA 0.017 4.566 4.550 -0.003 0.000 0.290 166 Y C 1.212 177.235 175.900 0.207 0.000 1.177 166 Y CA 0.014 58.284 58.100 0.283 0.000 1.305 166 Y CB 0.146 38.854 38.460 0.413 0.000 1.047 166 Y HN 0.095 nan 8.280 nan 0.000 0.522 167 D N 0.114 120.642 120.400 0.213 0.000 2.219 167 D HA -0.139 4.499 4.640 -0.002 0.000 0.205 167 D C 2.075 178.438 176.300 0.105 0.000 0.970 167 D CA 0.905 54.991 54.000 0.142 0.000 0.851 167 D CB 0.074 40.925 40.800 0.086 0.000 0.943 167 D HN 0.262 nan 8.370 nan 0.000 0.488 168 I N 1.141 121.771 120.570 0.101 0.000 2.179 168 I HA -0.208 3.960 4.170 -0.002 0.000 0.242 168 I C 2.431 178.584 176.117 0.061 0.000 1.088 168 I CA 0.779 62.118 61.300 0.066 0.000 1.357 168 I CB -1.242 36.794 38.000 0.059 0.000 1.051 168 I HN -0.097 nan 8.210 nan 0.000 0.409 169 A N 1.125 124.011 122.820 0.111 0.000 1.877 169 A HA -0.229 4.089 4.320 -0.002 0.000 0.216 169 A C 2.447 179.968 177.584 -0.105 0.000 1.186 169 A CA 2.827 54.863 52.037 -0.000 0.000 0.620 169 A CB -1.271 17.748 19.000 0.032 0.000 0.822 169 A HN 0.551 nan 8.150 nan 0.000 0.443 170 T N -3.231 111.320 114.554 -0.005 0.000 2.833 170 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 170 T C 1.761 176.433 174.700 -0.046 0.000 1.054 170 T CA 2.178 64.260 62.100 -0.030 0.000 1.135 170 T CB -0.907 68.008 68.868 0.079 0.000 0.869 170 T HN 0.329 nan 8.240 nan 0.000 0.466 171 T N 1.991 116.535 114.554 -0.017 0.000 2.732 171 T HA 0.226 4.575 4.350 -0.002 0.000 0.261 171 T C 1.925 176.596 174.700 -0.048 0.000 1.040 171 T CA 1.018 63.105 62.100 -0.022 0.000 1.145 171 T CB -0.400 68.468 68.868 0.000 0.000 0.866 171 T HN 0.270 nan 8.240 nan 0.000 0.427 172 L N 0.423 121.615 121.223 -0.052 0.000 2.056 172 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 172 L C 2.181 178.977 176.870 -0.123 0.000 1.078 172 L CA 1.244 56.049 54.840 -0.058 0.000 0.749 172 L CB -0.434 41.610 42.059 -0.025 0.000 0.901 172 L HN 0.265 nan 8.230 nan 0.000 0.433 173 I N -0.643 119.797 120.570 -0.216 0.000 3.564 173 I HA -0.119 4.050 4.170 -0.002 0.000 0.294 173 I C 0.571 176.510 176.117 -0.298 0.000 1.289 173 I CA 0.155 61.221 61.300 -0.389 0.000 1.325 173 I CB -0.480 37.176 38.000 -0.574 0.000 1.039 173 I HN 0.431 nan 8.210 nan 0.000 0.474 174 N N 3.349 121.941 118.700 -0.179 0.000 2.671 174 N HA -0.207 4.531 4.740 -0.002 0.000 0.261 174 N C -0.583 174.855 175.510 -0.121 0.000 1.053 174 N CA 0.281 53.259 53.050 -0.120 0.000 0.732 174 N CB -0.249 38.181 38.487 -0.095 0.000 0.887 174 N HN 0.579 nan 8.380 nan 0.000 0.546 175 R N -0.969 119.462 120.500 -0.115 0.000 2.728 175 R HA 0.372 4.711 4.340 -0.002 0.000 0.259 175 R C -3.348 172.917 176.300 -0.058 0.000 1.057 175 R CA -1.348 54.697 56.100 -0.092 0.000 0.908 175 R CB 0.949 31.169 30.300 -0.133 0.000 1.259 175 R HN -0.112 nan 8.270 nan 0.000 0.472 176 P HA -0.078 nan 4.420 nan 0.000 0.269 176 P C 0.135 177.488 177.300 0.088 0.000 1.215 176 P CA -0.202 62.932 63.100 0.056 0.000 0.780 176 P CB 0.611 32.349 31.700 0.062 0.000 0.898 177 Y N 3.598 123.928 120.300 0.049 0.000 2.139 177 Y HA -0.361 4.188 4.550 -0.003 0.000 0.282 177 Y C 2.244 178.240 175.900 0.160 0.000 1.179 177 Y CA 2.780 60.949 58.100 0.114 0.000 1.161 177 Y CB -0.765 37.802 38.460 0.178 0.000 0.970 177 Y HN 0.506 nan 8.280 nan 0.000 0.511 178 N N -0.892 117.945 118.700 0.228 0.000 2.223 178 N HA -0.163 4.576 4.740 -0.002 0.000 0.185 178 N C 1.302 176.847 175.510 0.059 0.000 1.016 178 N CA 1.285 54.420 53.050 0.142 0.000 0.863 178 N CB -0.227 38.332 38.487 0.120 0.000 0.983 178 N HN 0.064 nan 8.380 nan 0.000 0.429 179 K N -0.184 120.221 120.400 0.008 0.000 2.459 179 K HA 0.100 4.418 4.320 -0.002 0.000 0.193 179 K C 0.937 177.461 176.600 -0.126 0.000 1.030 179 K CA 0.085 56.350 56.287 -0.037 0.000 1.026 179 K CB 0.009 32.487 32.500 -0.038 0.000 0.809 179 K HN 0.246 nan 8.250 nan 0.000 0.504 180 L N -0.225 120.851 121.223 -0.245 0.000 2.554 180 L HA -0.013 4.326 4.340 -0.002 0.000 0.226 180 L C 0.187 176.621 176.870 -0.726 0.000 1.137 180 L CA 1.113 55.645 54.840 -0.514 0.000 0.863 180 L CB -0.212 41.403 42.059 -0.740 0.000 0.985 180 L HN 0.098 nan 8.230 nan 0.000 0.451 181 Y N -1.869 118.396 120.300 -0.059 0.000 2.712 181 Y HA 0.469 5.017 4.550 -0.003 0.000 0.250 181 Y C 1.176 177.073 175.900 -0.005 0.000 1.101 181 Y CA -0.665 57.428 58.100 -0.012 0.000 1.118 181 Y CB -0.222 38.216 38.460 -0.036 0.000 1.203 181 Y HN -0.046 nan 8.280 nan 0.000 0.587 182 G N 0.104 108.945 108.800 0.069 0.000 2.588 182 G HA2 0.356 4.315 3.960 -0.002 0.000 0.278 182 G HA3 0.356 4.315 3.960 -0.002 0.000 0.278 182 G C 1.099 176.042 174.900 0.073 0.000 1.307 182 G CA 0.032 45.168 45.100 0.060 0.000 1.016 182 G HN 0.350 nan 8.290 nan 0.000 0.503 183 A N -0.465 122.392 122.820 0.062 0.000 2.125 183 A HA -0.036 4.282 4.320 -0.002 0.000 0.219 183 A C 1.772 179.396 177.584 0.068 0.000 1.156 183 A CA 2.048 54.125 52.037 0.067 0.000 0.671 183 A CB -0.279 18.754 19.000 0.054 0.000 0.794 183 A HN 0.630 nan 8.150 nan 0.000 0.459 184 D N -0.540 119.895 120.400 0.059 0.000 2.339 184 D HA -0.004 4.635 4.640 -0.002 0.000 0.217 184 D C 0.674 177.015 176.300 0.070 0.000 1.050 184 D CA 0.822 54.858 54.000 0.059 0.000 0.856 184 D CB -0.828 40.001 40.800 0.048 0.000 0.922 184 D HN 0.372 nan 8.370 nan 0.000 0.518 185 T N -2.723 111.878 114.554 0.077 0.000 2.902 185 T HA 0.342 4.690 4.350 -0.002 0.000 0.283 185 T C 0.962 175.731 174.700 0.115 0.000 1.009 185 T CA -0.647 61.505 62.100 0.086 0.000 1.051 185 T CB 2.779 71.682 68.868 0.059 0.000 0.999 185 T HN -0.195 nan 8.240 nan 0.000 0.474 186 E N 1.091 121.361 120.200 0.117 0.000 2.038 186 E HA -0.147 4.201 4.350 -0.002 0.000 0.195 186 E C 1.741 178.436 176.600 0.157 0.000 1.000 186 E CA 1.449 57.933 56.400 0.140 0.000 0.803 186 E CB -0.396 29.394 29.700 0.150 0.000 0.750 186 E HN 0.690 nan 8.360 nan 0.000 0.448 187 I N 0.579 121.184 120.570 0.058 0.000 2.226 187 I HA -0.156 4.012 4.170 -0.002 0.000 0.245 187 I C 2.386 178.701 176.117 0.330 0.000 1.100 187 I CA 1.636 63.022 61.300 0.142 0.000 1.374 187 I CB -1.775 36.247 38.000 0.036 0.000 1.057 187 I HN 0.317 nan 8.210 nan 0.000 0.413 188 G N 0.203 109.158 108.800 0.258 0.000 2.418 188 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.217 188 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.217 188 G C 1.581 176.586 174.900 0.175 0.000 1.158 188 G CA 0.435 45.661 45.100 0.212 0.000 0.771 188 G HN 0.445 nan 8.290 nan 0.000 0.545 189 Q N -1.217 118.696 119.800 0.189 0.000 2.079 189 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 189 Q C 2.195 178.328 176.000 0.221 0.000 0.974 189 Q CA 1.323 57.230 55.803 0.173 0.000 0.840 189 Q CB -0.252 28.585 28.738 0.166 0.000 0.898 189 Q HN 0.659 nan 8.270 nan 0.000 0.430 190 W N 1.418 122.762 121.300 0.073 0.000 2.355 190 W HA -0.161 4.497 4.660 -0.003 0.000 0.309 190 W C 1.483 178.015 176.519 0.022 0.000 1.206 190 W CA 1.282 58.660 57.345 0.055 0.000 1.284 190 W CB -0.413 29.120 29.460 0.122 0.000 1.145 190 W HN 0.024 nan 8.180 nan 0.000 0.502 191 L N 0.498 121.700 121.223 -0.035 0.000 2.046 191 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 191 L C 2.535 179.310 176.870 -0.158 0.000 1.077 191 L CA 1.589 56.273 54.840 -0.259 0.000 0.747 191 L CB -0.831 41.174 42.059 -0.091 0.000 0.896 191 L HN -0.091 nan 8.230 nan 0.000 0.432 192 R N -0.283 120.197 120.500 -0.034 0.000 2.357 192 R HA -0.072 4.267 4.340 -0.002 0.000 0.202 192 R C 2.070 178.364 176.300 -0.010 0.000 1.047 192 R CA 1.074 57.171 56.100 -0.005 0.000 1.034 192 R CB -0.170 30.154 30.300 0.041 0.000 0.875 192 R HN 0.437 nan 8.270 nan 0.000 0.473 193 S N -0.723 114.950 115.700 -0.045 0.000 2.524 193 S HA 0.142 4.610 4.470 -0.002 0.000 0.215 193 S C 0.510 175.067 174.600 -0.072 0.000 0.986 193 S CA -0.384 57.798 58.200 -0.030 0.000 0.911 193 S CB 0.412 63.611 63.200 0.000 0.000 0.805 193 S HN -0.106 nan 8.310 nan 0.000 0.501 194 K N 2.633 122.946 120.400 -0.146 0.000 2.107 194 K HA 0.405 4.724 4.320 -0.002 0.000 0.251 194 K C -0.049 176.500 176.600 -0.085 0.000 1.012 194 K CA -0.387 55.804 56.287 -0.160 0.000 0.920 194 K CB 0.219 32.547 32.500 -0.287 0.000 1.033 194 K HN 0.245 nan 8.250 nan 0.000 0.478 195 N N -0.097 118.570 118.700 -0.056 0.000 2.448 195 N HA 0.256 4.994 4.740 -0.002 0.000 0.274 195 N C 0.481 175.938 175.510 -0.087 0.000 1.239 195 N CA -0.134 52.908 53.050 -0.013 0.000 0.982 195 N CB 0.976 39.491 38.487 0.046 0.000 1.199 195 N HN 0.359 nan 8.380 nan 0.000 0.576 196 T N -0.415 114.091 114.554 -0.080 0.000 2.964 196 T HA 0.391 4.739 4.350 -0.002 0.000 0.250 196 T C 0.448 175.083 174.700 -0.108 0.000 0.982 196 T CA 0.244 62.208 62.100 -0.227 0.000 0.959 196 T CB 0.756 69.256 68.868 -0.613 0.000 1.141 196 T HN 0.350 nan 8.240 nan 0.000 0.494 197 I N 2.746 123.321 120.570 0.008 0.000 2.499 197 I HA 0.579 4.747 4.170 -0.002 0.000 0.288 197 I C -1.074 175.074 176.117 0.051 0.000 1.048 197 I CA -1.287 60.023 61.300 0.016 0.000 1.062 197 I CB 2.289 40.305 38.000 0.026 0.000 1.238 197 I HN 0.168 nan 8.210 nan 0.000 0.426 198 I N 2.014 122.612 120.570 0.048 0.000 3.074 198 I HA 0.649 4.817 4.170 -0.002 0.000 0.310 198 I C -1.345 174.848 176.117 0.127 0.000 1.153 198 I CA -0.914 60.432 61.300 0.077 0.000 0.993 198 I CB 2.538 40.546 38.000 0.013 0.000 1.237 198 I HN 0.513 nan 8.210 nan 0.000 0.443 199 K N 4.027 124.517 120.400 0.149 0.000 2.507 199 K HA 0.660 4.978 4.320 -0.002 0.000 0.252 199 K C -1.963 174.772 176.600 0.226 0.000 0.943 199 K CA -0.569 55.827 56.287 0.180 0.000 0.808 199 K CB 1.924 34.498 32.500 0.124 0.000 1.142 199 K HN 0.754 nan 8.250 nan 0.000 0.426 200 I N 4.825 125.563 120.570 0.280 0.000 2.418 200 I HA 0.223 4.392 4.170 -0.002 0.000 0.287 200 I C 0.196 176.436 176.117 0.206 0.000 1.008 200 I CA -0.576 60.863 61.300 0.232 0.000 1.104 200 I CB 1.449 39.521 38.000 0.121 0.000 1.264 200 I HN 0.992 nan 8.210 nan 0.000 0.438 201 N N 3.542 122.333 118.700 0.151 0.000 1.222 201 N HA -0.271 4.467 4.740 -0.002 0.000 0.134 201 N C -0.197 175.377 175.510 0.107 0.000 0.787 201 N CA 1.641 54.759 53.050 0.113 0.000 0.929 201 N CB -0.520 38.030 38.487 0.105 0.000 1.170 201 N HN 0.863 nan 8.380 nan 0.000 0.541 202 D N 1.357 121.817 120.400 0.100 0.000 2.587 202 D HA 0.292 4.930 4.640 -0.002 0.000 0.233 202 D C -0.707 175.632 176.300 0.065 0.000 1.213 202 D CA 0.149 54.193 54.000 0.073 0.000 0.827 202 D CB -0.010 40.823 40.800 0.055 0.000 1.006 202 D HN 0.225 nan 8.370 nan 0.000 0.490 203 V N 0.430 120.389 119.914 0.075 0.000 2.709 203 V HA 0.397 4.516 4.120 -0.002 0.000 0.308 203 V C -0.679 175.353 176.094 -0.104 0.000 1.062 203 V CA -1.071 61.200 62.300 -0.048 0.000 0.901 203 V CB 2.198 33.954 31.823 -0.112 0.000 1.003 203 V HN 0.085 nan 8.190 nan 0.000 0.425 204 L N 4.496 125.553 121.223 -0.276 0.000 2.317 204 L HA 0.700 5.038 4.340 -0.002 0.000 0.281 204 L C -1.383 175.269 176.870 -0.362 0.000 1.024 204 L CA -0.044 54.651 54.840 -0.242 0.000 0.810 204 L CB 1.324 43.142 42.059 -0.401 0.000 1.240 204 L HN 0.566 nan 8.230 nan 0.000 0.427 205 Y N 5.825 126.055 120.300 -0.117 0.000 2.425 205 Y HA 0.810 5.358 4.550 -0.003 0.000 0.344 205 Y C 0.181 176.024 175.900 -0.095 0.000 0.969 205 Y CA -0.982 57.070 58.100 -0.079 0.000 1.052 205 Y CB 1.910 40.337 38.460 -0.055 0.000 1.215 205 Y HN 0.562 nan 8.280 nan 0.000 0.451 206 M N 0.616 120.259 119.600 0.071 0.000 2.895 206 M HA 0.325 4.803 4.480 -0.002 0.000 0.271 206 M C -0.809 175.510 176.300 0.032 0.000 1.174 206 M CA -0.685 54.620 55.300 0.009 0.000 0.816 206 M CB 1.482 34.044 32.600 -0.065 0.000 1.647 206 M HN 0.752 nan 8.290 nan 0.000 0.506 207 H N 1.239 120.240 119.070 -0.115 0.000 2.276 207 H HA 0.230 4.785 4.556 -0.003 0.000 0.301 207 H C 1.542 176.820 175.328 -0.084 0.000 1.073 207 H CA 3.680 59.651 56.048 -0.129 0.000 1.311 207 H CB -0.023 29.583 29.762 -0.260 0.000 1.379 207 H HN 0.844 nan 8.280 nan 0.000 0.494 208 G N -1.863 106.802 108.800 -0.225 0.000 2.641 208 G HA2 0.430 4.389 3.960 -0.002 0.000 0.211 208 G HA3 0.430 4.389 3.960 -0.002 0.000 0.211 208 G C 0.188 175.073 174.900 -0.025 0.000 1.190 208 G CA 0.463 45.453 45.100 -0.183 0.000 0.842 208 G HN 0.832 nan 8.290 nan 0.000 0.585 209 G N -1.014 107.781 108.800 -0.010 0.000 2.350 209 G HA2 0.346 4.304 3.960 -0.002 0.000 0.305 209 G HA3 0.346 4.304 3.960 -0.002 0.000 0.305 209 G C -1.656 173.250 174.900 0.010 0.000 1.479 209 G CA -0.864 44.215 45.100 -0.034 0.000 0.949 209 G HN 0.213 nan 8.290 nan 0.000 0.651 210 I N 1.874 122.462 120.570 0.032 0.000 2.336 210 I HA 0.483 4.651 4.170 -0.002 0.000 0.292 210 I C 1.091 177.149 176.117 -0.100 0.000 0.991 210 I CA -0.702 60.585 61.300 -0.022 0.000 1.227 210 I CB 0.828 38.778 38.000 -0.084 0.000 1.366 210 I HN 0.715 nan 8.210 nan 0.000 0.466 211 S N 3.718 119.214 115.700 -0.340 0.000 2.713 211 S HA 0.354 4.823 4.470 -0.002 0.000 0.283 211 S C 1.040 175.635 174.600 -0.010 0.000 1.161 211 S CA -0.583 57.316 58.200 -0.502 0.000 0.999 211 S CB 1.536 64.211 63.200 -0.875 0.000 1.039 211 S HN 0.517 nan 8.310 nan 0.000 0.548 212 S N 0.159 115.873 115.700 0.023 0.000 2.442 212 S HA -0.104 4.365 4.470 -0.002 0.000 0.236 212 S C 1.627 176.211 174.600 -0.026 0.000 1.007 212 S CA 1.195 59.418 58.200 0.039 0.000 0.965 212 S CB -0.535 62.694 63.200 0.049 0.000 0.773 212 S HN 0.857 nan 8.310 nan 0.000 0.504 213 E N 0.387 120.541 120.200 -0.075 0.000 2.204 213 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 213 E C 1.750 178.114 176.600 -0.394 0.000 0.990 213 E CA 0.854 57.080 56.400 -0.290 0.000 0.821 213 E CB -0.122 29.299 29.700 -0.466 0.000 0.750 213 E HN 0.745 nan 8.360 nan 0.000 0.477 214 W N 1.281 122.410 121.300 -0.284 0.000 2.338 214 W HA -0.209 4.450 4.660 -0.002 0.000 0.304 214 W C 1.534 177.925 176.519 -0.213 0.000 1.212 214 W CA 1.226 58.504 57.345 -0.113 0.000 1.264 214 W CB -0.307 29.259 29.460 0.176 0.000 1.142 214 W HN 0.107 nan 8.180 nan 0.000 0.512 215 I N 0.781 121.330 120.570 -0.035 0.000 2.286 215 I HA -0.284 3.884 4.170 -0.002 0.000 0.245 215 I C 2.553 178.553 176.117 -0.194 0.000 1.104 215 I CA 1.400 62.548 61.300 -0.253 0.000 1.397 215 I CB -0.872 36.928 38.000 -0.334 0.000 1.072 215 I HN -0.207 nan 8.210 nan 0.000 0.417 216 S N 0.785 116.373 115.700 -0.187 0.000 2.383 216 S HA -0.148 4.320 4.470 -0.002 0.000 0.229 216 S C 1.902 176.377 174.600 -0.208 0.000 1.030 216 S CA 1.283 59.379 58.200 -0.174 0.000 1.002 216 S CB -0.291 62.801 63.200 -0.179 0.000 0.829 216 S HN 0.422 nan 8.310 nan 0.000 0.467 217 R N 0.806 121.123 120.500 -0.304 0.000 2.310 217 R HA 0.135 4.474 4.340 -0.002 0.000 0.202 217 R C -0.187 175.935 176.300 -0.296 0.000 0.933 217 R CA 0.141 56.054 56.100 -0.312 0.000 1.054 217 R CB -0.120 29.933 30.300 -0.412 0.000 0.985 217 R HN 0.431 nan 8.270 nan 0.000 0.489 218 E N 0.652 120.688 120.200 -0.272 0.000 2.440 218 E HA -0.230 4.118 4.350 -0.002 0.000 0.246 218 E C -0.630 175.794 176.600 -0.293 0.000 1.165 218 E CA 0.182 56.463 56.400 -0.198 0.000 0.726 218 E CB -1.593 28.036 29.700 -0.118 0.000 1.271 218 E HN 0.359 nan 8.360 nan 0.000 0.397 219 L N 0.460 121.311 121.223 -0.621 0.000 2.472 219 L HA 0.309 4.647 4.340 -0.002 0.000 0.260 219 L C 1.140 177.758 176.870 -0.420 0.000 1.209 219 L CA 0.799 55.156 54.840 -0.806 0.000 0.817 219 L CB 0.616 41.652 42.059 -1.705 0.000 1.106 219 L HN 0.195 nan 8.230 nan 0.000 0.479 220 T N -2.383 112.095 114.554 -0.126 0.000 2.896 220 T HA 0.399 4.748 4.350 -0.002 0.000 0.297 220 T C 0.971 175.956 174.700 0.475 0.000 1.108 220 T CA -0.944 61.326 62.100 0.284 0.000 1.004 220 T CB 1.121 70.069 68.868 0.132 0.000 1.159 220 T HN 0.394 nan 8.240 nan 0.000 0.499 221 L N 0.499 122.063 121.223 0.568 0.000 2.042 221 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 221 L C 2.469 179.517 176.870 0.297 0.000 1.076 221 L CA 2.298 57.422 54.840 0.474 0.000 0.749 221 L CB -0.708 41.544 42.059 0.321 0.000 0.893 221 L HN 0.879 nan 8.230 nan 0.000 0.432 222 D N 0.222 120.742 120.400 0.199 0.000 2.097 222 D HA -0.251 4.387 4.640 -0.002 0.000 0.195 222 D C 2.243 178.604 176.300 0.101 0.000 0.989 222 D CA 1.441 55.516 54.000 0.125 0.000 0.827 222 D CB 0.107 40.957 40.800 0.083 0.000 0.966 222 D HN 0.089 nan 8.370 nan 0.000 0.456 223 K N -0.389 120.058 120.400 0.079 0.000 2.097 223 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 223 K C 1.966 178.573 176.600 0.011 0.000 1.050 223 K CA 1.161 57.461 56.287 0.021 0.000 0.938 223 K CB -0.160 32.320 32.500 -0.033 0.000 0.718 223 K HN 0.167 nan 8.250 nan 0.000 0.442 224 A N 1.479 124.337 122.820 0.063 0.000 1.855 224 A HA -0.150 4.168 4.320 -0.002 0.000 0.215 224 A C 1.831 179.480 177.584 0.109 0.000 1.191 224 A CA 1.584 53.645 52.037 0.040 0.000 0.613 224 A CB -0.680 18.517 19.000 0.327 0.000 0.829 224 A HN 0.358 nan 8.150 nan 0.000 0.442 225 N N 0.546 119.393 118.700 0.246 0.000 2.149 225 N HA -0.136 4.602 4.740 -0.002 0.000 0.188 225 N C 1.869 177.484 175.510 0.175 0.000 1.019 225 N CA 1.520 54.727 53.050 0.263 0.000 0.857 225 N CB -0.502 38.098 38.487 0.188 0.000 0.997 225 N HN 0.489 nan 8.380 nan 0.000 0.426 226 A N 1.286 124.171 122.820 0.108 0.000 1.873 226 A HA -0.030 4.288 4.320 -0.002 0.000 0.215 226 A C 2.430 180.057 177.584 0.072 0.000 1.186 226 A CA 0.812 52.895 52.037 0.077 0.000 0.616 226 A CB -0.720 18.310 19.000 0.051 0.000 0.823 226 A HN 0.187 nan 8.150 nan 0.000 0.442 227 L N -2.059 119.179 121.223 0.026 0.000 2.046 227 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 227 L C 2.602 179.533 176.870 0.102 0.000 1.077 227 L CA 1.587 56.434 54.840 0.012 0.000 0.747 227 L CB -0.691 41.318 42.059 -0.084 0.000 0.896 227 L HN 0.511 nan 8.230 nan 0.000 0.432 228 Y N -0.117 120.236 120.300 0.088 0.000 2.128 228 Y HA -0.288 4.260 4.550 -0.002 0.000 0.284 228 Y C 2.903 178.871 175.900 0.113 0.000 1.154 228 Y CA 1.165 59.291 58.100 0.043 0.000 1.149 228 Y CB -0.134 38.252 38.460 -0.124 0.000 0.976 228 Y HN 0.041 nan 8.280 nan 0.000 0.505 229 R N -0.448 120.190 120.500 0.230 0.000 2.092 229 R HA -0.131 4.208 4.340 -0.002 0.000 0.231 229 R C 2.374 178.752 176.300 0.130 0.000 1.119 229 R CA 1.049 57.234 56.100 0.143 0.000 0.970 229 R CB -0.427 29.929 30.300 0.094 0.000 0.864 229 R HN 0.286 nan 8.270 nan 0.000 0.440 230 A N 0.640 123.534 122.820 0.123 0.000 2.119 230 A HA -0.023 4.295 4.320 -0.002 0.000 0.216 230 A C 1.213 178.850 177.584 0.087 0.000 1.152 230 A CA 0.874 52.964 52.037 0.087 0.000 0.708 230 A CB 0.062 19.099 19.000 0.062 0.000 0.805 230 A HN 0.261 nan 8.150 nan 0.000 0.460 231 N N -0.827 117.963 118.700 0.149 0.000 2.170 231 N HA 0.048 4.787 4.740 -0.002 0.000 0.222 231 N C 1.005 176.559 175.510 0.073 0.000 1.218 231 N CA 0.303 53.395 53.050 0.070 0.000 0.889 231 N CB 1.092 39.576 38.487 -0.005 0.000 1.083 231 N HN 0.205 nan 8.380 nan 0.000 0.520 232 V N 1.096 121.157 119.914 0.245 0.000 2.720 232 V HA -0.121 3.998 4.120 -0.002 0.000 0.256 232 V C 0.847 176.993 176.094 0.087 0.000 1.082 232 V CA 1.727 64.185 62.300 0.263 0.000 1.101 232 V CB -0.076 31.872 31.823 0.209 0.000 0.693 232 V HN 0.132 nan 8.190 nan 0.000 0.479 233 D N 0.232 120.657 120.400 0.042 0.000 2.363 233 D HA 0.274 4.913 4.640 -0.002 0.000 0.214 233 D C 0.769 177.057 176.300 -0.019 0.000 1.093 233 D CA 0.647 54.657 54.000 0.016 0.000 0.837 233 D CB 0.539 41.355 40.800 0.027 0.000 0.948 233 D HN 0.538 nan 8.370 nan 0.000 0.507 234 A N 1.062 123.840 122.820 -0.071 0.000 2.366 234 A HA 0.367 4.686 4.320 -0.002 0.000 0.249 234 A C 0.850 178.384 177.584 -0.082 0.000 1.084 234 A CA -0.378 51.603 52.037 -0.093 0.000 0.794 234 A CB 0.442 19.345 19.000 -0.162 0.000 1.034 234 A HN 0.147 nan 8.150 nan 0.000 0.491 235 S N 0.558 116.226 115.700 -0.052 0.000 2.585 235 S HA 0.161 4.629 4.470 -0.002 0.000 0.273 235 S C 0.966 175.551 174.600 -0.025 0.000 1.339 235 S CA 0.114 58.298 58.200 -0.026 0.000 1.028 235 S CB 0.970 64.161 63.200 -0.015 0.000 0.906 235 S HN 0.795 nan 8.310 nan 0.000 0.528 236 K N 1.133 121.541 120.400 0.012 0.000 2.103 236 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 236 K C 1.791 178.413 176.600 0.036 0.000 1.048 236 K CA 1.107 57.429 56.287 0.059 0.000 0.930 236 K CB -0.109 32.426 32.500 0.058 0.000 0.716 236 K HN 0.470 nan 8.250 nan 0.000 0.444 237 K N 0.625 121.027 120.400 0.004 0.000 2.009 237 K HA -0.135 4.183 4.320 -0.002 0.000 0.210 237 K C 2.284 178.883 176.600 -0.001 0.000 1.049 237 K CA 1.919 58.202 56.287 -0.006 0.000 0.929 237 K CB -0.518 31.975 32.500 -0.010 0.000 0.714 237 K HN 0.346 nan 8.250 nan 0.000 0.440 238 S N 1.195 116.888 115.700 -0.013 0.000 2.382 238 S HA -0.098 4.370 4.470 -0.002 0.000 0.228 238 S C 2.274 176.860 174.600 -0.024 0.000 1.027 238 S CA 0.951 59.137 58.200 -0.023 0.000 0.991 238 S CB -0.646 62.529 63.200 -0.041 0.000 0.823 238 S HN 0.200 nan 8.310 nan 0.000 0.469 239 L N 1.127 122.329 121.223 -0.035 0.000 2.056 239 L HA -0.029 4.309 4.340 -0.002 0.000 0.207 239 L C 2.685 179.655 176.870 0.167 0.000 1.078 239 L CA 1.356 56.175 54.840 -0.035 0.000 0.749 239 L CB -0.486 41.488 42.059 -0.141 0.000 0.901 239 L HN 0.329 nan 8.230 nan 0.000 0.433 240 K N 0.123 120.635 120.400 0.187 0.000 2.296 240 K HA 0.031 4.350 4.320 -0.002 0.000 0.200 240 K C 2.139 178.780 176.600 0.069 0.000 1.048 240 K CA 1.001 57.373 56.287 0.140 0.000 0.966 240 K CB -0.042 32.437 32.500 -0.036 0.000 0.754 240 K HN 0.234 nan 8.250 nan 0.000 0.466 241 A N 1.854 124.699 122.820 0.042 0.000 1.929 241 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 241 A C 0.748 178.350 177.584 0.030 0.000 1.176 241 A CA 0.874 52.924 52.037 0.022 0.000 0.628 241 A CB -0.277 18.727 19.000 0.007 0.000 0.816 241 A HN 0.278 nan 8.150 nan 0.000 0.444 242 D N 0.090 120.513 120.400 0.037 0.000 2.316 242 D HA 0.176 4.814 4.640 -0.002 0.000 0.245 242 D C 0.932 177.274 176.300 0.070 0.000 1.171 242 D CA 0.116 54.138 54.000 0.036 0.000 0.856 242 D CB 0.652 41.465 40.800 0.021 0.000 1.090 242 D HN 0.382 nan 8.370 nan 0.000 0.476 243 D N 3.918 124.355 120.400 0.060 0.000 2.218 243 D HA -0.215 4.424 4.640 -0.002 0.000 0.204 243 D C 1.782 178.155 176.300 0.120 0.000 0.976 243 D CA 0.515 54.566 54.000 0.086 0.000 0.853 243 D CB 0.015 40.843 40.800 0.047 0.000 0.939 243 D HN 0.442 nan 8.370 nan 0.000 0.481 244 L N 0.005 121.279 121.223 0.085 0.000 2.044 244 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 244 L C 2.679 179.641 176.870 0.154 0.000 1.075 244 L CA 0.586 55.486 54.840 0.101 0.000 0.747 244 L CB -0.136 41.938 42.059 0.025 0.000 0.903 244 L HN -0.033 nan 8.230 nan 0.000 0.435 245 L N 0.013 121.304 121.223 0.114 0.000 2.131 245 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 245 L C 2.264 179.256 176.870 0.203 0.000 1.092 245 L CA 1.338 56.266 54.840 0.147 0.000 0.759 245 L CB -0.759 41.321 42.059 0.035 0.000 0.903 245 L HN 0.421 nan 8.230 nan 0.000 0.435 246 N N 0.658 119.499 118.700 0.234 0.000 2.069 246 N HA -0.281 4.457 4.740 -0.002 0.000 0.191 246 N C 1.807 177.550 175.510 0.390 0.000 1.031 246 N CA 1.582 54.872 53.050 0.400 0.000 0.852 246 N CB -0.273 38.402 38.487 0.314 0.000 1.018 246 N HN 0.309 nan 8.380 nan 0.000 0.423 247 F N 0.712 120.764 119.950 0.169 0.000 2.075 247 F HA -0.041 4.485 4.527 -0.002 0.000 0.297 247 F C 1.894 177.773 175.800 0.132 0.000 1.113 247 F CA 1.158 59.240 58.000 0.137 0.000 1.218 247 F CB -0.268 38.774 39.000 0.069 0.000 0.984 247 F HN 0.040 nan 8.300 nan 0.000 0.472 248 L N -0.747 120.351 121.223 -0.209 0.000 2.042 248 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 248 L C 2.191 178.932 176.870 -0.215 0.000 1.076 248 L CA 1.450 56.077 54.840 -0.354 0.000 0.749 248 L CB -0.787 41.025 42.059 -0.412 0.000 0.893 248 L HN 0.165 nan 8.230 nan 0.000 0.432 249 F N -1.778 117.987 119.950 -0.308 0.000 2.789 249 F HA 0.131 4.656 4.527 -0.002 0.000 0.300 249 F C 0.862 176.198 175.800 -0.773 0.000 1.132 249 F CA 0.157 57.848 58.000 -0.516 0.000 1.404 249 F CB 0.036 38.502 39.000 -0.889 0.000 1.114 249 F HN -0.147 nan 8.300 nan 0.000 0.584 250 F N -2.022 117.993 119.950 0.108 0.000 2.846 250 F HA 0.484 5.010 4.527 -0.002 0.000 0.388 250 F C 1.892 177.600 175.800 -0.153 0.000 1.259 250 F CA -0.694 57.197 58.000 -0.182 0.000 1.118 250 F CB -0.562 38.343 39.000 -0.160 0.000 1.512 250 F HN -0.262 nan 8.300 nan 0.000 0.502 251 G N 0.289 109.095 108.800 0.009 0.000 2.869 251 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.236 251 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.236 251 G C 1.149 176.207 174.900 0.264 0.000 1.134 251 G CA 2.276 47.439 45.100 0.105 0.000 0.748 251 G HN 0.550 nan 8.290 nan 0.000 0.644 252 N N 0.785 119.631 118.700 0.244 0.000 2.280 252 N HA 0.250 4.989 4.740 -0.002 0.000 0.192 252 N C 1.194 176.763 175.510 0.099 0.000 1.109 252 N CA 0.754 53.974 53.050 0.283 0.000 0.855 252 N CB 0.036 38.720 38.487 0.328 0.000 0.974 252 N HN 0.399 nan 8.380 nan 0.000 0.482 253 G N 0.195 108.933 108.800 -0.103 0.000 2.616 253 G HA2 0.153 4.112 3.960 -0.002 0.000 0.268 253 G HA3 0.153 4.112 3.960 -0.002 0.000 0.268 253 G C -1.512 173.322 174.900 -0.111 0.000 1.213 253 G CA -0.906 43.918 45.100 -0.461 0.000 0.926 253 G HN 0.036 nan 8.290 nan 0.000 0.523 254 P HA -0.106 nan 4.420 nan 0.000 0.217 254 P C 1.974 179.227 177.300 -0.078 0.000 1.148 254 P CA 2.268 65.357 63.100 -0.019 0.000 0.828 254 P CB 0.126 31.866 31.700 0.068 0.000 0.783 255 T N -7.328 107.152 114.554 -0.123 0.000 3.065 255 T HA 0.024 4.373 4.350 -0.002 0.000 0.252 255 T C 1.219 175.622 174.700 -0.495 0.000 1.099 255 T CA 0.154 62.088 62.100 -0.276 0.000 1.063 255 T CB -0.680 67.949 68.868 -0.398 0.000 0.948 255 T HN 0.122 nan 8.240 nan 0.000 0.506 256 W N -0.413 120.745 121.300 -0.238 0.000 2.873 256 W HA 0.477 5.136 4.660 -0.002 0.000 0.282 256 W C 0.037 176.598 176.519 0.070 0.000 1.118 256 W CA -1.204 56.040 57.345 -0.168 0.000 1.480 256 W CB 0.210 29.693 29.460 0.039 0.000 0.954 256 W HN 0.076 nan 8.180 nan 0.000 0.591 257 Y N 3.152 123.522 120.300 0.116 0.000 2.805 257 Y HA -0.045 4.504 4.550 -0.002 0.000 0.331 257 Y C 1.078 177.012 175.900 0.057 0.000 1.241 257 Y CA 0.525 58.657 58.100 0.054 0.000 1.546 257 Y CB 0.428 38.838 38.460 -0.084 0.000 1.248 257 Y HN -0.028 nan 8.280 nan 0.000 0.559 258 R N 3.557 123.833 120.500 -0.374 0.000 2.596 258 R HA 0.171 4.510 4.340 -0.002 0.000 0.369 258 R C 1.878 177.855 176.300 -0.539 0.000 1.042 258 R CA 0.415 56.365 56.100 -0.250 0.000 1.120 258 R CB 0.441 30.718 30.300 -0.038 0.000 1.353 258 R HN 0.961 nan 8.270 nan 0.000 0.564 259 G N 0.693 108.570 108.800 -1.537 0.000 2.475 259 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.220 259 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.220 259 G C 0.750 175.144 174.900 -0.844 0.000 1.125 259 G CA 0.781 45.181 45.100 -1.167 0.000 0.755 259 G HN 0.238 nan 8.290 nan 0.000 0.565 260 Y N -0.332 119.399 120.300 -0.948 0.000 2.497 260 Y HA 0.131 4.679 4.550 -0.003 0.000 0.292 260 Y C 1.472 177.024 175.900 -0.580 0.000 1.137 260 Y CA -0.446 57.126 58.100 -0.880 0.000 1.285 260 Y CB -0.519 37.468 38.460 -0.789 0.000 0.991 260 Y HN 0.262 nan 8.280 nan 0.000 0.556 261 F N -1.506 118.443 119.950 -0.001 0.000 2.647 261 F HA 0.263 4.788 4.527 -0.003 0.000 0.300 261 F C 1.084 176.910 175.800 0.043 0.000 1.106 261 F CA -0.498 57.525 58.000 0.038 0.000 1.313 261 F CB 0.103 39.085 39.000 -0.029 0.000 1.007 261 F HN -0.294 nan 8.300 nan 0.000 0.536 262 S N 0.323 116.128 115.700 0.176 0.000 2.610 262 S HA 0.140 4.609 4.470 -0.002 0.000 0.273 262 S C 1.354 176.090 174.600 0.226 0.000 1.274 262 S CA -0.405 57.900 58.200 0.176 0.000 1.023 262 S CB 1.024 64.319 63.200 0.159 0.000 0.962 262 S HN 0.423 nan 8.310 nan 0.000 0.523 263 E N 1.279 121.581 120.200 0.170 0.000 2.150 263 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 263 E C 1.649 178.357 176.600 0.180 0.000 0.985 263 E CA 1.597 58.089 56.400 0.153 0.000 0.814 263 E CB -0.160 29.604 29.700 0.106 0.000 0.752 263 E HN 0.897 nan 8.360 nan 0.000 0.466 264 T N -1.457 113.212 114.554 0.191 0.000 3.100 264 T HA 0.016 4.364 4.350 -0.002 0.000 0.253 264 T C 0.404 175.240 174.700 0.226 0.000 1.118 264 T CA -0.361 61.846 62.100 0.178 0.000 1.058 264 T CB -0.307 68.649 68.868 0.147 0.000 0.953 264 T HN -0.004 nan 8.240 nan 0.000 0.515 265 F N 4.130 124.170 119.950 0.150 0.000 2.484 265 F HA 0.412 4.938 4.527 -0.003 0.000 0.360 265 F C 0.702 176.579 175.800 0.127 0.000 1.101 265 F CA -0.305 57.778 58.000 0.139 0.000 1.251 265 F CB 0.819 39.925 39.000 0.177 0.000 1.132 265 F HN 0.168 nan 8.300 nan 0.000 0.570 266 T N 1.164 115.333 114.554 -0.641 0.000 2.918 266 T HA 0.235 4.584 4.350 -0.002 0.000 0.286 266 T C 0.682 174.908 174.700 -0.790 0.000 1.026 266 T CA -0.675 61.159 62.100 -0.442 0.000 1.031 266 T CB 1.685 70.399 68.868 -0.257 0.000 1.046 266 T HN 0.820 nan 8.240 nan 0.000 0.479 267 E N 1.125 121.066 120.200 -0.431 0.000 2.204 267 E HA -0.106 4.242 4.350 -0.002 0.000 0.195 267 E C 2.159 178.555 176.600 -0.340 0.000 0.990 267 E CA 1.222 57.365 56.400 -0.428 0.000 0.821 267 E CB -0.503 29.205 29.700 0.015 0.000 0.750 267 E HN 0.808 nan 8.360 nan 0.000 0.477 268 A N 1.194 123.854 122.820 -0.267 0.000 1.877 268 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 268 A C 2.104 179.548 177.584 -0.234 0.000 1.186 268 A CA 1.799 53.717 52.037 -0.198 0.000 0.620 268 A CB -0.667 18.247 19.000 -0.144 0.000 0.822 268 A HN 0.481 nan 8.150 nan 0.000 0.443 269 E N -0.638 119.344 120.200 -0.363 0.000 2.106 269 E HA -0.186 4.162 4.350 -0.002 0.000 0.192 269 E C 1.874 178.335 176.600 -0.232 0.000 0.984 269 E CA 1.202 57.413 56.400 -0.314 0.000 0.806 269 E CB -0.223 29.203 29.700 -0.456 0.000 0.750 269 E HN 0.416 nan 8.360 nan 0.000 0.458 270 L N 1.713 122.692 121.223 -0.407 0.000 2.012 270 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 270 L C 1.619 178.436 176.870 -0.088 0.000 1.073 270 L CA 2.113 56.860 54.840 -0.154 0.000 0.748 270 L CB -0.545 41.296 42.059 -0.363 0.000 0.891 270 L HN 0.134 nan 8.230 nan 0.000 0.431 271 D N -0.791 119.531 120.400 -0.130 0.000 2.133 271 D HA -0.212 4.426 4.640 -0.002 0.000 0.195 271 D C 2.166 178.456 176.300 -0.016 0.000 0.997 271 D CA 2.093 56.049 54.000 -0.072 0.000 0.840 271 D CB -0.375 40.375 40.800 -0.084 0.000 0.947 271 D HN 0.612 nan 8.370 nan 0.000 0.452 272 T N -0.854 113.693 114.554 -0.011 0.000 2.833 272 T HA -0.093 4.256 4.350 -0.002 0.000 0.269 272 T C 2.300 177.058 174.700 0.097 0.000 1.054 272 T CA 0.667 62.786 62.100 0.031 0.000 1.135 272 T CB -0.461 68.416 68.868 0.016 0.000 0.869 272 T HN 0.162 nan 8.240 nan 0.000 0.466 273 I N 0.629 121.274 120.570 0.126 0.000 2.286 273 I HA -0.002 4.167 4.170 -0.002 0.000 0.245 273 I C 2.614 178.909 176.117 0.297 0.000 1.104 273 I CA 0.887 62.328 61.300 0.235 0.000 1.397 273 I CB -0.381 37.784 38.000 0.275 0.000 1.072 273 I HN 0.201 nan 8.210 nan 0.000 0.417 274 L N 0.261 121.574 121.223 0.151 0.000 2.012 274 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 274 L C 2.718 179.671 176.870 0.138 0.000 1.073 274 L CA 1.469 56.375 54.840 0.110 0.000 0.748 274 L CB -0.595 41.461 42.059 -0.005 0.000 0.891 274 L HN 0.274 nan 8.230 nan 0.000 0.431 275 Q N -0.653 119.203 119.800 0.095 0.000 2.124 275 Q HA -0.269 4.070 4.340 -0.002 0.000 0.202 275 Q C 2.200 178.248 176.000 0.079 0.000 0.977 275 Q CA 1.661 57.504 55.803 0.066 0.000 0.850 275 Q CB -0.357 28.404 28.738 0.039 0.000 0.901 275 Q HN 0.454 nan 8.270 nan 0.000 0.429 276 H N -1.142 117.934 119.070 0.010 0.000 2.387 276 H HA -0.133 4.422 4.556 -0.003 0.000 0.299 276 H C 0.680 175.894 175.328 -0.190 0.000 1.090 276 H CA 1.636 57.616 56.048 -0.113 0.000 1.332 276 H CB 0.012 29.657 29.762 -0.194 0.000 1.386 276 H HN 0.390 nan 8.280 nan 0.000 0.516 277 F N 0.096 120.093 119.950 0.079 0.000 2.727 277 F HA 0.136 4.662 4.527 -0.002 0.000 0.302 277 F C 1.132 176.928 175.800 -0.007 0.000 1.097 277 F CA 0.384 58.400 58.000 0.025 0.000 1.330 277 F CB -0.095 38.927 39.000 0.036 0.000 1.084 277 F HN 0.156 nan 8.300 nan 0.000 0.578 278 N N 1.316 120.097 118.700 0.135 0.000 2.727 278 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 278 N C -0.936 174.617 175.510 0.072 0.000 1.040 278 N CA 0.149 53.240 53.050 0.069 0.000 0.712 278 N CB -0.705 37.804 38.487 0.037 0.000 0.912 278 N HN 0.151 nan 8.380 nan 0.000 0.545 279 V N -2.521 117.434 119.914 0.069 0.000 3.126 279 V HA 0.537 4.655 4.120 -0.002 0.000 0.314 279 V C 0.589 176.644 176.094 -0.064 0.000 1.138 279 V CA -0.562 61.746 62.300 0.013 0.000 1.034 279 V CB 1.993 33.818 31.823 0.003 0.000 1.075 279 V HN 0.236 nan 8.190 nan 0.000 0.442 280 N N -0.974 117.638 118.700 -0.146 0.000 2.294 280 N HA 0.260 4.999 4.740 -0.002 0.000 0.186 280 N C -0.355 174.764 175.510 -0.653 0.000 1.107 280 N CA 0.044 52.869 53.050 -0.374 0.000 0.884 280 N CB 0.237 38.471 38.487 -0.422 0.000 1.030 280 N HN 0.741 nan 8.380 nan 0.000 0.482 281 H N -0.446 118.577 119.070 -0.077 0.000 2.980 281 H HA 0.448 5.003 4.556 -0.002 0.000 0.367 281 H C -1.030 174.175 175.328 -0.205 0.000 1.206 281 H CA -0.543 55.432 56.048 -0.122 0.000 1.126 281 H CB 2.111 31.804 29.762 -0.116 0.000 1.838 281 H HN -0.163 nan 8.280 nan 0.000 0.552 282 I N 1.901 122.414 120.570 -0.096 0.000 2.478 282 I HA 0.192 4.361 4.170 -0.002 0.000 0.287 282 I C -0.464 175.540 176.117 -0.189 0.000 1.042 282 I CA -0.856 60.319 61.300 -0.209 0.000 1.067 282 I CB 2.307 40.176 38.000 -0.217 0.000 1.233 282 I HN 0.077 nan 8.210 nan 0.000 0.431 283 V N 6.970 126.705 119.914 -0.298 0.000 2.370 283 V HA 0.506 4.624 4.120 -0.002 0.000 0.279 283 V C 0.015 176.096 176.094 -0.021 0.000 1.029 283 V CA -0.558 61.636 62.300 -0.176 0.000 0.870 283 V CB 1.647 33.293 31.823 -0.295 0.000 0.984 283 V HN 0.535 nan 8.190 nan 0.000 0.451 284 V N 2.438 122.398 119.914 0.077 0.000 3.040 284 V HA 1.079 5.197 4.120 -0.002 0.000 0.312 284 V C 0.175 176.327 176.094 0.096 0.000 1.115 284 V CA 0.159 62.528 62.300 0.115 0.000 0.998 284 V CB 1.738 33.698 31.823 0.228 0.000 1.042 284 V HN 0.782 nan 8.190 nan 0.000 0.433 285 G N -0.027 108.760 108.800 -0.021 0.000 3.410 285 G HA2 0.491 4.450 3.960 -0.002 0.000 0.189 285 G HA3 0.491 4.450 3.960 -0.002 0.000 0.189 285 G C 0.418 175.174 174.900 -0.241 0.000 1.404 285 G CA 0.824 45.871 45.100 -0.089 0.000 0.898 285 G HN 1.798 nan 8.290 nan 0.000 0.650 286 H N -1.186 117.509 119.070 -0.626 0.000 5.111 286 H HA -0.214 4.340 4.556 -0.003 0.000 0.064 286 H C 0.621 175.748 175.328 -0.335 0.000 0.552 286 H CA 2.156 57.830 56.048 -0.622 0.000 1.021 286 H CB -1.534 27.730 29.762 -0.830 0.000 0.485 286 H HN 0.547 nan 8.280 nan 0.000 0.760 287 T N 2.499 116.746 114.554 -0.511 0.000 2.781 287 T HA 0.497 4.845 4.350 -0.002 0.000 0.305 287 T C -0.254 174.097 174.700 -0.581 0.000 1.001 287 T CA 0.163 61.838 62.100 -0.708 0.000 0.950 287 T CB 1.099 69.255 68.868 -1.187 0.000 0.955 287 T HN 0.446 nan 8.240 nan 0.000 0.471 288 S N 4.969 120.452 115.700 -0.362 0.000 2.544 288 S HA 0.108 4.576 4.470 -0.002 0.000 0.290 288 S C 0.378 174.851 174.600 -0.212 0.000 1.276 288 S CA -0.496 57.566 58.200 -0.230 0.000 1.075 288 S CB 0.321 63.428 63.200 -0.156 0.000 0.849 288 S HN 0.516 nan 8.310 nan 0.000 0.494 289 Q N 1.737 121.449 119.800 -0.148 0.000 2.378 289 Q HA 0.346 4.685 4.340 -0.002 0.000 0.276 289 Q C 0.613 176.574 176.000 -0.066 0.000 1.083 289 Q CA -0.867 54.880 55.803 -0.094 0.000 0.856 289 Q CB 0.725 29.433 28.738 -0.049 0.000 1.383 289 Q HN 0.534 nan 8.270 nan 0.000 0.458 290 E N 0.862 121.033 120.200 -0.048 0.000 2.427 290 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 290 E C 0.312 176.889 176.600 -0.038 0.000 1.028 290 E CA 0.586 56.959 56.400 -0.044 0.000 0.864 290 E CB 0.456 30.135 29.700 -0.035 0.000 0.813 290 E HN 0.522 nan 8.360 nan 0.000 0.514 291 R N -2.282 118.201 120.500 -0.028 0.000 2.741 291 R HA 0.360 4.698 4.340 -0.002 0.000 0.276 291 R C -0.955 175.342 176.300 -0.006 0.000 1.028 291 R CA -0.756 55.333 56.100 -0.018 0.000 0.865 291 R CB 0.627 30.920 30.300 -0.012 0.000 1.268 291 R HN -0.213 nan 8.270 nan 0.000 0.475 292 V N 2.216 122.131 119.914 0.002 0.000 2.529 292 V HA 0.229 4.347 4.120 -0.002 0.000 0.292 292 V C -0.092 176.009 176.094 0.012 0.000 1.028 292 V CA 0.216 62.523 62.300 0.012 0.000 1.074 292 V CB 0.279 32.110 31.823 0.013 0.000 0.958 292 V HN 0.569 nan 8.190 nan 0.000 0.481 293 L N 4.072 125.310 121.223 0.024 0.000 2.479 293 L HA 1.052 5.391 4.340 -0.002 0.000 0.255 293 L C -0.130 176.750 176.870 0.016 0.000 1.026 293 L CA -0.499 54.349 54.840 0.014 0.000 0.842 293 L CB 1.653 43.720 42.059 0.013 0.000 1.444 293 L HN 0.522 nan 8.230 nan 0.000 0.409 294 G N 0.743 109.535 108.800 -0.013 0.000 2.420 294 G HA2 0.781 4.740 3.960 -0.002 0.000 0.331 294 G HA3 0.781 4.740 3.960 -0.002 0.000 0.331 294 G C -1.279 173.579 174.900 -0.069 0.000 1.168 294 G CA -0.800 44.286 45.100 -0.023 0.000 0.936 294 G HN 0.665 nan 8.290 nan 0.000 0.479 295 L N 0.126 121.298 121.223 -0.085 0.000 2.333 295 L HA 0.529 4.867 4.340 -0.002 0.000 0.263 295 L C -0.452 176.356 176.870 -0.102 0.000 1.014 295 L CA -0.868 53.812 54.840 -0.268 0.000 0.820 295 L CB 2.021 43.826 42.059 -0.424 0.000 1.352 295 L HN 0.702 nan 8.230 nan 0.000 0.421 296 F N 1.553 121.510 119.950 0.012 0.000 2.797 296 F HA -0.230 4.295 4.527 -0.002 0.000 0.273 296 F C 0.600 176.517 175.800 0.195 0.000 1.020 296 F CA 0.406 58.470 58.000 0.108 0.000 0.961 296 F CB -2.058 36.983 39.000 0.067 0.000 1.020 296 F HN 0.701 nan 8.300 nan 0.000 0.840 297 H N -1.068 118.051 119.070 0.082 0.000 2.713 297 H HA -0.253 4.302 4.556 -0.002 0.000 0.311 297 H C 0.762 176.144 175.328 0.090 0.000 1.175 297 H CA 0.835 56.924 56.048 0.068 0.000 1.143 297 H CB -1.789 28.014 29.762 0.069 0.000 1.434 297 H HN 0.722 nan 8.280 nan 0.000 0.418 298 N N -1.837 116.941 118.700 0.129 0.000 2.741 298 N HA -0.296 4.443 4.740 -0.002 0.000 0.251 298 N C 0.834 176.496 175.510 0.253 0.000 1.112 298 N CA 0.910 54.038 53.050 0.130 0.000 0.750 298 N CB -0.340 38.204 38.487 0.096 0.000 1.119 298 N HN 0.613 nan 8.380 nan 0.000 0.561 299 K N 0.020 120.558 120.400 0.229 0.000 2.296 299 K HA 0.098 4.416 4.320 -0.002 0.000 0.200 299 K C 0.196 176.850 176.600 0.091 0.000 1.048 299 K CA 0.730 57.114 56.287 0.163 0.000 0.966 299 K CB 0.624 33.167 32.500 0.072 0.000 0.754 299 K HN 0.015 nan 8.250 nan 0.000 0.466 300 V N 2.393 122.357 119.914 0.082 0.000 2.531 300 V HA 0.269 4.388 4.120 -0.002 0.000 0.301 300 V C -0.931 175.161 176.094 -0.004 0.000 1.034 300 V CA -0.814 61.465 62.300 -0.035 0.000 0.865 300 V CB 2.037 33.791 31.823 -0.116 0.000 0.995 300 V HN 0.040 nan 8.190 nan 0.000 0.424 301 I N 4.184 124.745 120.570 -0.014 0.000 2.382 301 I HA 0.555 4.723 4.170 -0.002 0.000 0.286 301 I C 0.479 176.637 176.117 0.068 0.000 1.002 301 I CA -0.601 60.704 61.300 0.007 0.000 1.135 301 I CB 1.563 39.540 38.000 -0.038 0.000 1.288 301 I HN 0.668 nan 8.210 nan 0.000 0.448 302 A N 6.052 128.951 122.820 0.132 0.000 2.354 302 A HA 0.486 4.805 4.320 -0.002 0.000 0.281 302 A C 0.790 178.434 177.584 0.100 0.000 1.174 302 A CA -0.338 51.827 52.037 0.213 0.000 0.828 302 A CB 0.471 19.674 19.000 0.338 0.000 1.099 302 A HN 0.711 nan 8.150 nan 0.000 0.516 303 V N -0.088 119.874 119.914 0.080 0.000 3.319 303 V HA 0.216 4.335 4.120 -0.002 0.000 0.317 303 V C 0.111 176.218 176.094 0.023 0.000 1.411 303 V CA 0.188 62.517 62.300 0.049 0.000 1.112 303 V CB -0.098 31.765 31.823 0.067 0.000 1.031 303 V HN 0.693 nan 8.190 nan 0.000 0.448 304 D N 2.156 122.553 120.400 -0.005 0.000 2.441 304 D HA 0.237 4.876 4.640 -0.002 0.000 0.221 304 D C 1.083 177.357 176.300 -0.044 0.000 1.156 304 D CA 0.571 54.552 54.000 -0.032 0.000 0.896 304 D CB 1.334 42.086 40.800 -0.081 0.000 1.028 304 D HN 0.508 nan 8.370 nan 0.000 0.509 305 S N 1.390 117.072 115.700 -0.030 0.000 2.618 305 S HA 0.103 4.571 4.470 -0.002 0.000 0.242 305 S C 0.414 174.979 174.600 -0.059 0.000 0.972 305 S CA -0.374 57.802 58.200 -0.041 0.000 1.004 305 S CB -0.315 62.866 63.200 -0.031 0.000 0.778 305 S HN 0.333 nan 8.310 nan 0.000 0.459 306 S N 0.384 116.052 115.700 -0.053 0.000 3.749 306 S HA -0.132 4.337 4.470 -0.002 0.000 0.348 306 S C 0.766 175.334 174.600 -0.053 0.000 1.045 306 S CA 0.680 58.848 58.200 -0.052 0.000 1.051 306 S CB -2.394 60.766 63.200 -0.068 0.000 0.898 306 S HN 0.740 nan 8.310 nan 0.000 0.472 307 I N 1.011 121.560 120.570 -0.036 0.000 2.614 307 I HA -0.247 3.921 4.170 -0.002 0.000 0.258 307 I C 2.392 178.511 176.117 0.003 0.000 1.189 307 I CA 1.739 63.013 61.300 -0.043 0.000 1.462 307 I CB -0.273 37.714 38.000 -0.021 0.000 1.092 307 I HN 0.578 nan 8.210 nan 0.000 0.442 308 K N 0.915 121.343 120.400 0.045 0.000 2.211 308 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 308 K C 1.687 178.302 176.600 0.025 0.000 1.047 308 K CA 1.332 57.660 56.287 0.070 0.000 0.935 308 K CB -0.591 31.934 32.500 0.040 0.000 0.728 308 K HN 0.173 nan 8.250 nan 0.000 0.452 309 V N 1.186 121.094 119.914 -0.010 0.000 2.913 309 V HA -0.037 4.081 4.120 -0.002 0.000 0.260 309 V C 1.554 177.645 176.094 -0.006 0.000 1.098 309 V CA 1.314 63.603 62.300 -0.018 0.000 1.121 309 V CB -0.888 30.909 31.823 -0.042 0.000 0.714 309 V HN 0.749 nan 8.190 nan 0.000 0.487 310 G N 0.336 109.135 108.800 -0.001 0.000 2.147 310 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.244 310 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.244 310 G C 0.713 175.601 174.900 -0.019 0.000 1.005 310 G CA 0.838 45.950 45.100 0.020 0.000 0.713 310 G HN 0.509 nan 8.290 nan 0.000 0.515 311 K N -0.833 119.512 120.400 -0.092 0.000 2.462 311 K HA 0.354 4.672 4.320 -0.002 0.000 0.201 311 K C 1.029 177.427 176.600 -0.336 0.000 1.268 311 K CA 0.978 57.192 56.287 -0.122 0.000 0.933 311 K CB 0.820 33.266 32.500 -0.090 0.000 1.162 311 K HN 0.826 nan 8.250 nan 0.000 0.527 312 S N -0.905 114.488 115.700 -0.513 0.000 2.661 312 S HA 0.730 5.199 4.470 -0.002 0.000 0.268 312 S C -0.732 173.455 174.600 -0.688 0.000 1.162 312 S CA -0.512 56.990 58.200 -1.164 0.000 0.817 312 S CB 1.960 64.616 63.200 -0.907 0.000 1.141 312 S HN 0.188 nan 8.310 nan 0.000 0.477 313 G N -0.519 107.892 108.800 -0.648 0.000 2.576 313 G HA2 0.630 4.589 3.960 -0.002 0.000 0.290 313 G HA3 0.630 4.589 3.960 -0.002 0.000 0.290 313 G C -2.142 172.762 174.900 0.007 0.000 1.442 313 G CA -0.736 44.255 45.100 -0.181 0.000 0.792 313 G HN 0.780 nan 8.290 nan 0.000 0.491 314 E N -1.471 118.739 120.200 0.017 0.000 2.445 314 E HA 0.692 5.041 4.350 -0.002 0.000 0.273 314 E C -1.190 175.427 176.600 0.027 0.000 0.961 314 E CA -0.860 55.566 56.400 0.044 0.000 0.807 314 E CB 2.731 32.446 29.700 0.026 0.000 1.362 314 E HN 0.582 nan 8.360 nan 0.000 0.453 315 L N -1.476 119.759 121.223 0.020 0.000 2.403 315 L HA 0.695 5.034 4.340 -0.002 0.000 0.253 315 L C -1.549 175.328 176.870 0.012 0.000 1.045 315 L CA -1.106 53.740 54.840 0.009 0.000 0.845 315 L CB 0.727 42.775 42.059 -0.017 0.000 1.447 315 L HN 0.452 nan 8.230 nan 0.000 0.411 316 L N 1.460 122.695 121.223 0.021 0.000 2.322 316 L HA 0.716 5.055 4.340 -0.002 0.000 0.281 316 L C -1.296 175.598 176.870 0.041 0.000 1.014 316 L CA -0.470 54.388 54.840 0.029 0.000 0.815 316 L CB 1.545 43.629 42.059 0.042 0.000 1.247 316 L HN 0.807 nan 8.230 nan 0.000 0.421 317 L N 5.837 127.085 121.223 0.041 0.000 2.325 317 L HA 0.591 4.929 4.340 -0.002 0.000 0.281 317 L C -1.663 175.250 176.870 0.072 0.000 1.004 317 L CA -0.708 54.177 54.840 0.075 0.000 0.823 317 L CB 1.344 43.447 42.059 0.074 0.000 1.236 317 L HN 0.644 nan 8.230 nan 0.000 0.415 318 L N 5.646 126.932 121.223 0.105 0.000 2.318 318 L HA 0.584 4.923 4.340 -0.002 0.000 0.277 318 L C -0.425 176.495 176.870 0.084 0.000 1.008 318 L CA 0.063 54.950 54.840 0.079 0.000 0.846 318 L CB 1.400 43.521 42.059 0.103 0.000 1.220 318 L HN 0.579 nan 8.230 nan 0.000 0.423 319 E N 2.518 122.751 120.200 0.055 0.000 2.352 319 E HA 0.329 4.678 4.350 -0.002 0.000 0.280 319 E C -0.690 175.925 176.600 0.026 0.000 0.930 319 E CA -0.637 55.786 56.400 0.040 0.000 0.765 319 E CB 1.196 30.919 29.700 0.040 0.000 1.219 319 E HN 0.539 nan 8.360 nan 0.000 0.434 320 N N 2.974 121.685 118.700 0.019 0.000 2.721 320 N HA -0.256 4.483 4.740 -0.002 0.000 0.249 320 N C -0.633 174.892 175.510 0.024 0.000 1.072 320 N CA 1.477 54.537 53.050 0.017 0.000 0.710 320 N CB -1.575 36.919 38.487 0.011 0.000 0.993 320 N HN 0.926 nan 8.380 nan 0.000 0.547 321 N N -1.761 116.959 118.700 0.033 0.000 2.741 321 N HA -0.239 4.500 4.740 -0.002 0.000 0.251 321 N C -0.516 175.016 175.510 0.036 0.000 1.112 321 N CA 0.988 54.065 53.050 0.044 0.000 0.750 321 N CB -0.259 38.255 38.487 0.045 0.000 1.119 321 N HN 0.463 nan 8.380 nan 0.000 0.561 322 R N 0.350 120.863 120.500 0.021 0.000 2.787 322 R HA 0.627 4.965 4.340 -0.002 0.000 0.271 322 R C -0.466 175.823 176.300 -0.018 0.000 0.993 322 R CA -0.726 55.378 56.100 0.006 0.000 0.993 322 R CB 1.439 31.745 30.300 0.010 0.000 1.155 322 R HN 0.006 nan 8.270 nan 0.000 0.486 323 L N 3.499 124.696 121.223 -0.044 0.000 2.298 323 L HA 0.535 4.873 4.340 -0.002 0.000 0.284 323 L C -0.564 176.287 176.870 -0.032 0.000 1.013 323 L CA -0.435 54.362 54.840 -0.071 0.000 0.824 323 L CB 1.210 43.179 42.059 -0.151 0.000 1.221 323 L HN 0.410 nan 8.230 nan 0.000 0.418 324 I N 3.398 123.961 120.570 -0.011 0.000 2.509 324 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 324 I C -0.044 176.074 176.117 0.003 0.000 1.020 324 I CA -0.669 60.631 61.300 0.000 0.000 1.088 324 I CB 2.352 40.359 38.000 0.013 0.000 1.267 324 I HN 0.571 nan 8.210 nan 0.000 0.430 325 R N 4.235 124.736 120.500 0.001 0.000 2.221 325 R HA 0.493 4.831 4.340 -0.002 0.000 0.327 325 R C -0.237 176.068 176.300 0.008 0.000 1.033 325 R CA -0.353 55.750 56.100 0.004 0.000 0.887 325 R CB 1.132 31.434 30.300 0.002 0.000 1.057 325 R HN 0.865 nan 8.270 nan 0.000 0.455 326 G N 5.466 114.272 108.800 0.010 0.000 2.428 326 G HA2 0.358 4.317 3.960 -0.002 0.000 0.320 326 G HA3 0.358 4.317 3.960 -0.002 0.000 0.320 326 G C -0.503 174.412 174.900 0.024 0.000 1.098 326 G CA -0.603 44.502 45.100 0.009 0.000 0.984 326 G HN 0.401 nan 8.290 nan 0.000 0.444 327 L N 1.364 122.604 121.223 0.028 0.000 2.466 327 L HA 0.202 4.540 4.340 -0.002 0.000 0.257 327 L C 1.675 178.602 176.870 0.095 0.000 1.189 327 L CA -0.349 54.526 54.840 0.058 0.000 0.813 327 L CB 0.386 42.471 42.059 0.045 0.000 1.118 327 L HN 0.641 nan 8.230 nan 0.000 0.471 328 Y N 0.714 120.997 120.300 -0.027 0.000 2.274 328 Y HA -0.263 4.286 4.550 -0.002 0.000 0.290 328 Y C 1.877 177.757 175.900 -0.033 0.000 1.145 328 Y CA 1.394 59.475 58.100 -0.032 0.000 1.203 328 Y CB 0.208 38.650 38.460 -0.029 0.000 0.984 328 Y HN 0.891 nan 8.280 nan 0.000 0.533 329 D N -1.227 119.181 120.400 0.012 0.000 2.349 329 D HA 0.063 4.702 4.640 -0.002 0.000 0.224 329 D C 1.659 177.910 176.300 -0.081 0.000 1.029 329 D CA 0.955 54.914 54.000 -0.068 0.000 0.879 329 D CB -0.227 40.567 40.800 -0.009 0.000 0.906 329 D HN 0.439 nan 8.370 nan 0.000 0.528 330 G N -0.103 108.654 108.800 -0.070 0.000 2.195 330 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.246 330 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.246 330 G C 0.534 175.415 174.900 -0.032 0.000 0.984 330 G CA 0.502 45.565 45.100 -0.062 0.000 0.633 330 G HN 0.796 nan 8.290 nan 0.000 0.525 331 T N -0.749 113.794 114.554 -0.018 0.000 2.847 331 T HA 0.768 5.116 4.350 -0.002 0.000 0.279 331 T C 0.202 174.901 174.700 -0.002 0.000 0.984 331 T CA -0.079 62.016 62.100 -0.009 0.000 0.988 331 T CB 1.839 70.704 68.868 -0.004 0.000 1.040 331 T HN 0.784 nan 8.240 nan 0.000 0.528 332 R N 0.325 120.825 120.500 0.000 0.000 2.837 332 R HA 0.662 5.001 4.340 -0.002 0.000 0.271 332 R C -1.240 175.062 176.300 0.003 0.000 0.993 332 R CA -0.855 55.247 56.100 0.003 0.000 0.931 332 R CB 1.235 31.538 30.300 0.005 0.000 1.206 332 R HN 0.850 nan 8.270 nan 0.000 0.474 333 E N 0.693 120.895 120.200 0.003 0.000 2.278 333 E HA 0.264 4.613 4.350 -0.002 0.000 0.272 333 E C -1.070 175.529 176.600 -0.001 0.000 0.890 333 E CA -0.691 55.709 56.400 0.000 0.000 0.770 333 E CB 2.704 32.404 29.700 -0.001 0.000 1.212 333 E HN 0.428 nan 8.360 nan 0.000 0.415 334 T N 3.782 118.335 114.554 -0.001 0.000 2.851 334 T HA 0.090 4.438 4.350 -0.002 0.000 0.298 334 T C 1.149 175.845 174.700 -0.007 0.000 0.977 334 T CA -0.327 61.771 62.100 -0.003 0.000 1.126 334 T CB 0.527 69.395 68.868 0.001 0.000 0.916 334 T HN 0.265 nan 8.240 nan 0.000 0.529 335 L N 1.622 122.838 121.223 -0.013 0.000 2.221 335 L HA 0.267 4.605 4.340 -0.002 0.000 0.202 335 L C 1.228 178.091 176.870 -0.011 0.000 1.074 335 L CA 1.496 56.325 54.840 -0.018 0.000 0.795 335 L CB -0.529 41.512 42.059 -0.031 0.000 0.960 335 L HN 0.660 nan 8.230 nan 0.000 0.458 336 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 336 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 336 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 336 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481