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 2wtn_1_B DATA FIRST_RESID -1 DATA SEQUENCE GAMYIDCDGI KLNAYLDMPK NNPEKCPLCI IIHGFTGHSE ERHIVAVQET DATA SEQUENCE LNEIGVATLR ADMYGHGKSD GKFEDHTLFK WLTNILAVVD YAKKLDFVTD DATA SEQUENCE IYMAGHSQGG LSVMLAAAME RDIIKALIPL SPAAMIPEIA RTGELLGLKF DATA SEQUENCE DPENIPDELD AWDGRKLKGN YVRVAQTIRV EDFVDKYTKP VLIVHGDQDE DATA SEQUENCE AVPYEASVAF SKQYKNCKLV TIPGDTHCYD HHLELVTEAV KEFMLEQIAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.601 3.960 -0.599 0.000 0.244 -1 G C 0.000 174.925 174.900 0.042 0.000 0.946 -1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 0 A N 0.186 122.999 122.820 -0.012 0.000 2.469 0 A HA 1.054 5.015 4.320 -0.599 0.000 0.299 0 A C -0.267 177.209 177.584 -0.180 0.000 1.098 0 A CA -0.331 51.624 52.037 -0.136 0.000 0.737 0 A CB 1.544 20.460 19.000 -0.140 0.000 1.312 0 A HN 1.940 nan 8.150 nan 0.000 0.414 1 M N -0.354 119.040 119.600 -0.343 0.000 2.694 1 M HA 0.532 4.653 4.480 -0.599 0.000 0.276 1 M C -2.123 173.895 176.300 -0.469 0.000 1.167 1 M CA -0.570 54.567 55.300 -0.271 0.000 0.849 1 M CB 1.348 33.839 32.600 -0.182 0.000 1.705 1 M HN 0.474 nan 8.290 nan 0.000 0.504 2 Y N 1.259 121.458 120.300 -0.168 0.000 2.352 2 Y HA 0.735 5.222 4.550 -0.105 0.000 0.339 2 Y C -0.501 175.288 175.900 -0.185 0.000 0.992 2 Y CA -0.578 57.421 58.100 -0.167 0.000 1.100 2 Y CB 1.737 40.129 38.460 -0.113 0.000 1.192 2 Y HN 0.513 nan 8.280 nan 0.000 0.458 3 I N 2.892 123.422 120.570 -0.066 0.000 2.336 3 I HA 0.170 3.981 4.170 -0.599 0.000 0.292 3 I C -0.408 175.710 176.117 0.002 0.000 0.991 3 I CA -0.636 60.604 61.300 -0.100 0.000 1.227 3 I CB 1.159 39.025 38.000 -0.224 0.000 1.366 3 I HN 0.561 nan 8.210 nan 0.000 0.466 4 D N 5.170 125.584 120.400 0.024 0.000 2.351 4 D HA 0.143 4.424 4.640 -0.599 0.000 0.251 4 D C -1.010 175.312 176.300 0.037 0.000 1.137 4 D CA 0.127 54.145 54.000 0.031 0.000 0.879 4 D CB 0.977 41.795 40.800 0.031 0.000 1.181 4 D HN 0.524 nan 8.370 nan 0.000 0.448 5 C N 5.104 124.430 119.300 0.043 0.000 2.653 5 C HA 0.288 4.388 4.460 -0.599 0.000 0.291 5 C C -0.657 174.372 174.990 0.064 0.000 1.064 5 C CA -0.591 58.460 59.018 0.056 0.000 1.469 5 C CB -1.114 26.666 27.740 0.067 0.000 1.861 5 C HN 0.761 nan 8.230 nan 0.000 0.434 6 D N 3.601 124.032 120.400 0.051 0.000 2.811 6 D HA -0.191 4.090 4.640 -0.599 0.000 0.231 6 D C 1.235 177.563 176.300 0.046 0.000 1.157 6 D CA 1.995 56.025 54.000 0.049 0.000 0.716 6 D CB -1.221 39.615 40.800 0.059 0.000 1.077 6 D HN 1.568 nan 8.370 nan 0.000 0.428 7 G N -1.006 107.813 108.800 0.032 0.000 2.194 7 G HA2 -0.280 3.321 3.960 -0.599 0.000 0.236 7 G HA3 -0.280 3.321 3.960 -0.599 0.000 0.236 7 G C 0.259 175.165 174.900 0.009 0.000 0.987 7 G CA 0.141 45.250 45.100 0.016 0.000 0.635 7 G HN 0.445 nan 8.290 nan 0.000 0.520 8 I N 1.442 122.032 120.570 0.034 0.000 2.312 8 I HA 0.335 4.146 4.170 -0.599 0.000 0.291 8 I C 0.317 176.442 176.117 0.012 0.000 1.031 8 I CA -0.560 60.754 61.300 0.023 0.000 1.293 8 I CB 1.269 39.327 38.000 0.095 0.000 1.403 8 I HN 0.001 nan 8.210 nan 0.000 0.484 9 K N 6.591 126.976 120.400 -0.024 0.000 2.276 9 K HA 0.464 4.425 4.320 -0.599 0.000 0.283 9 K C -0.648 176.012 176.600 0.099 0.000 1.044 9 K CA -0.075 56.221 56.287 0.014 0.000 0.944 9 K CB 0.828 33.236 32.500 -0.155 0.000 1.012 9 K HN 0.427 nan 8.250 nan 0.000 0.472 10 L N 3.142 124.433 121.223 0.114 0.000 2.280 10 L HA 0.298 4.279 4.340 -0.599 0.000 0.287 10 L C 0.334 177.201 176.870 -0.004 0.000 1.023 10 L CA -0.690 54.179 54.840 0.048 0.000 0.819 10 L CB 1.051 43.093 42.059 -0.029 0.000 1.212 10 L HN 0.656 nan 8.230 nan 0.000 0.420 11 N N 2.768 121.415 118.700 -0.089 0.000 2.497 11 N HA 0.472 4.853 4.740 -0.599 0.000 0.268 11 N C -0.899 174.334 175.510 -0.462 0.000 1.171 11 N CA 0.069 52.825 53.050 -0.490 0.000 0.948 11 N CB 1.255 39.488 38.487 -0.424 0.000 1.069 11 N HN 0.760 nan 8.380 nan 0.000 0.460 12 A N 3.448 125.891 122.820 -0.630 0.000 2.569 12 A HA 0.622 4.583 4.320 -0.599 0.000 0.290 12 A C -2.038 175.115 177.584 -0.718 0.000 1.136 12 A CA -0.562 51.157 52.037 -0.530 0.000 0.710 12 A CB 1.092 19.898 19.000 -0.322 0.000 1.303 12 A HN 0.674 nan 8.150 nan 0.000 0.413 13 Y N -0.312 119.928 120.300 -0.101 0.000 2.338 13 Y HA 0.572 4.805 4.550 -0.528 0.000 0.333 13 Y C -0.503 175.383 175.900 -0.024 0.000 0.968 13 Y CA -0.592 57.468 58.100 -0.067 0.000 1.123 13 Y CB 2.015 40.444 38.460 -0.051 0.000 1.165 13 Y HN 0.573 nan 8.280 nan 0.000 0.452 14 L N 5.049 126.343 121.223 0.119 0.000 2.280 14 L HA 0.537 4.518 4.340 -0.599 0.000 0.287 14 L C -1.001 175.922 176.870 0.088 0.000 1.023 14 L CA -0.110 54.803 54.840 0.121 0.000 0.819 14 L CB 0.524 42.670 42.059 0.145 0.000 1.212 14 L HN 0.570 nan 8.230 nan 0.000 0.420 15 D N 6.509 126.952 120.400 0.071 0.000 2.391 15 D HA 0.366 4.647 4.640 -0.599 0.000 0.245 15 D C -0.374 175.921 176.300 -0.009 0.000 1.069 15 D CA -0.475 53.539 54.000 0.023 0.000 0.831 15 D CB 1.954 42.764 40.800 0.017 0.000 1.204 15 D HN 0.402 nan 8.370 nan 0.000 0.503 16 M N 1.726 121.290 119.600 -0.061 0.000 2.291 16 M HA 0.241 4.362 4.480 -0.599 0.000 0.324 16 M C -1.636 174.624 176.300 -0.068 0.000 1.148 16 M CA -2.246 52.986 55.300 -0.114 0.000 1.104 16 M CB 0.439 32.925 32.600 -0.191 0.000 1.483 16 M HN -0.006 nan 8.290 nan 0.000 0.467 17 P HA -0.025 nan 4.420 nan 0.000 0.230 17 P C 0.010 177.288 177.300 -0.037 0.000 1.158 17 P CA 1.344 64.422 63.100 -0.036 0.000 0.769 17 P CB -0.132 31.554 31.700 -0.022 0.000 0.807 18 K N -1.465 118.905 120.400 -0.049 0.000 3.730 18 K HA -0.291 3.670 4.320 -0.599 0.000 0.276 18 K C 0.707 177.290 176.600 -0.028 0.000 0.904 18 K CA 1.221 57.484 56.287 -0.040 0.000 0.741 18 K CB -2.982 29.497 32.500 -0.035 0.000 1.542 18 K HN 0.696 nan 8.250 nan 0.000 0.446 19 N N -0.750 117.935 118.700 -0.025 0.000 1.097 19 N HA -0.382 3.999 4.740 -0.599 0.000 0.121 19 N C 1.646 177.137 175.510 -0.032 0.000 0.565 19 N CA 3.437 56.471 53.050 -0.026 0.000 0.824 19 N CB -1.469 37.004 38.487 -0.023 0.000 1.291 19 N HN 1.805 nan 8.380 nan 0.000 0.707 20 N N 1.295 119.972 118.700 -0.038 0.000 2.003 20 N HA -0.050 4.331 4.740 -0.599 0.000 0.198 20 N C -1.592 173.872 175.510 -0.078 0.000 1.073 20 N CA 2.418 55.431 53.050 -0.062 0.000 0.875 20 N CB -1.195 37.246 38.487 -0.076 0.000 1.074 20 N HN 0.841 nan 8.380 nan 0.000 0.435 21 P HA 0.267 nan 4.420 nan 0.000 0.302 21 P C 0.661 177.954 177.300 -0.012 0.000 1.307 21 P CA -0.202 62.887 63.100 -0.019 0.000 0.754 21 P CB 0.258 31.963 31.700 0.008 0.000 1.298 22 E N -0.438 119.773 120.200 0.018 0.000 2.031 22 E HA -0.125 3.866 4.350 -0.599 0.000 0.193 22 E C 0.082 176.746 176.600 0.107 0.000 0.994 22 E CA 1.466 57.894 56.400 0.045 0.000 0.800 22 E CB 0.065 29.788 29.700 0.040 0.000 0.752 22 E HN 0.218 nan 8.360 nan 0.000 0.447 23 K N -0.408 120.058 120.400 0.110 0.000 2.378 23 K HA 0.398 4.359 4.320 -0.599 0.000 0.252 23 K C -1.170 175.521 176.600 0.152 0.000 0.931 23 K CA -0.599 55.783 56.287 0.157 0.000 0.794 23 K CB 2.084 34.642 32.500 0.097 0.000 1.181 23 K HN 0.314 nan 8.250 nan 0.000 0.425 24 C N 0.035 119.471 119.300 0.226 0.000 3.321 24 C HA 0.629 4.729 4.460 -0.599 0.000 0.329 24 C C -3.066 172.056 174.990 0.219 0.000 1.394 24 C CA -2.207 56.924 59.018 0.188 0.000 1.291 24 C CB 1.322 29.155 27.740 0.154 0.000 1.606 24 C HN 0.488 nan 8.230 nan 0.000 0.463 25 P HA 0.577 nan 4.420 nan 0.000 0.276 25 P C -1.178 176.275 177.300 0.255 0.000 1.252 25 P CA -0.300 62.942 63.100 0.237 0.000 0.802 25 P CB 0.589 32.478 31.700 0.314 0.000 1.035 26 L N 1.547 122.933 121.223 0.270 0.000 2.385 26 L HA 0.551 4.532 4.340 -0.599 0.000 0.273 26 L C -1.360 175.668 176.870 0.264 0.000 0.990 26 L CA -0.646 54.344 54.840 0.250 0.000 0.821 26 L CB 1.552 43.733 42.059 0.204 0.000 1.279 26 L HN 0.428 nan 8.230 nan 0.000 0.412 27 C N 6.180 125.600 119.300 0.201 0.000 2.303 27 C HA 0.627 4.728 4.460 -0.599 0.000 0.326 27 C C 0.136 175.208 174.990 0.138 0.000 1.285 27 C CA -0.863 58.266 59.018 0.185 0.000 1.675 27 C CB -0.323 27.485 27.740 0.114 0.000 2.289 27 C HN 0.761 nan 8.230 nan 0.000 0.512 28 I N 6.625 127.269 120.570 0.124 0.000 2.428 28 I HA 0.416 4.227 4.170 -0.599 0.000 0.289 28 I C -0.080 176.077 176.117 0.066 0.000 1.019 28 I CA 0.168 61.518 61.300 0.083 0.000 1.351 28 I CB 0.882 38.919 38.000 0.062 0.000 1.412 28 I HN 0.489 nan 8.210 nan 0.000 0.513 29 I N 6.926 127.526 120.570 0.051 0.000 2.447 29 I HA 0.373 4.184 4.170 -0.599 0.000 0.287 29 I C -0.802 175.323 176.117 0.014 0.000 1.023 29 I CA -0.582 60.745 61.300 0.046 0.000 1.083 29 I CB 1.746 39.780 38.000 0.057 0.000 1.245 29 I HN 0.278 nan 8.210 nan 0.000 0.434 30 I N 5.737 126.298 120.570 -0.016 0.000 2.389 30 I HA 0.274 4.085 4.170 -0.599 0.000 0.288 30 I C 0.230 176.302 176.117 -0.075 0.000 0.999 30 I CA -0.572 60.647 61.300 -0.135 0.000 1.129 30 I CB 0.993 38.884 38.000 -0.182 0.000 1.288 30 I HN 0.650 nan 8.210 nan 0.000 0.444 31 H N 4.163 123.248 119.070 0.024 0.000 2.598 31 H HA 0.679 4.874 4.556 -0.601 0.000 0.371 31 H C 0.512 176.013 175.328 0.287 0.000 1.468 31 H CA -0.435 55.695 56.048 0.137 0.000 1.454 31 H CB 0.341 30.147 29.762 0.073 0.000 1.579 31 H HN 0.624 nan 8.280 nan 0.000 0.611 32 G N -1.083 108.062 108.800 0.575 0.000 2.642 32 G HA2 0.310 3.910 3.960 -0.599 0.000 0.291 32 G HA3 0.310 3.910 3.960 -0.599 0.000 0.291 32 G C -1.220 174.143 174.900 0.773 0.000 1.345 32 G CA -1.052 44.417 45.100 0.615 0.000 1.043 32 G HN 0.666 nan 8.290 nan 0.000 0.528 33 F N 1.470 121.657 119.950 0.395 0.000 2.541 33 F HA 0.292 4.462 4.527 -0.595 0.000 0.378 33 F C 1.712 177.759 175.800 0.411 0.000 1.068 33 F CA 1.115 59.296 58.000 0.301 0.000 1.199 33 F CB 0.340 39.301 39.000 -0.064 0.000 1.091 33 F HN 0.994 nan 8.300 nan 0.000 0.555 34 T N 1.538 116.314 114.554 0.369 0.000 7.366 34 T HA -0.215 3.776 4.350 -0.599 0.000 0.298 34 T C 0.486 175.372 174.700 0.311 0.000 2.046 34 T CA 0.695 62.859 62.100 0.106 0.000 3.126 34 T CB -2.432 66.391 68.868 -0.075 0.000 2.130 34 T HN 1.278 nan 8.240 nan 0.000 1.215 35 G N 0.524 109.636 108.800 0.520 0.000 2.532 35 G HA2 0.703 4.304 3.960 -0.599 0.000 0.291 35 G HA3 0.703 4.304 3.960 -0.599 0.000 0.291 35 G C -0.316 174.533 174.900 -0.085 0.000 1.349 35 G CA -0.236 45.023 45.100 0.265 0.000 1.038 35 G HN 1.637 nan 8.290 nan 0.000 0.518 36 H N -5.067 113.878 119.070 -0.209 0.000 2.950 36 H HA 0.442 4.639 4.556 -0.599 0.000 0.307 36 H C 0.409 175.667 175.328 -0.117 0.000 1.403 36 H CA -0.173 55.624 56.048 -0.418 0.000 1.145 36 H CB 0.644 30.287 29.762 -0.199 0.000 1.844 36 H HN 0.183 nan 8.280 nan 0.000 0.515 37 S N -0.567 115.210 115.700 0.128 0.000 2.515 37 S HA -0.078 4.033 4.470 -0.599 0.000 0.231 37 S C 0.683 175.297 174.600 0.024 0.000 0.987 37 S CA 1.161 59.449 58.200 0.146 0.000 0.936 37 S CB -0.171 63.231 63.200 0.336 0.000 0.766 37 S HN 0.640 nan 8.310 nan 0.000 0.528 38 E N 0.924 121.222 120.200 0.164 0.000 2.444 38 E HA 0.088 4.079 4.350 -0.599 0.000 0.191 38 E C -0.198 176.406 176.600 0.006 0.000 1.041 38 E CA -0.040 56.387 56.400 0.045 0.000 0.883 38 E CB 0.249 29.988 29.700 0.065 0.000 1.024 38 E HN 0.608 nan 8.360 nan 0.000 0.470 39 E N 1.332 121.375 120.200 -0.262 0.000 2.383 39 E HA 0.036 4.027 4.350 -0.599 0.000 0.264 39 E C 0.970 177.401 176.600 -0.282 0.000 1.050 39 E CA -0.233 55.969 56.400 -0.330 0.000 0.896 39 E CB 1.090 30.465 29.700 -0.542 0.000 0.982 39 E HN 0.078 nan 8.360 nan 0.000 0.424 40 R N 2.781 123.196 120.500 -0.142 0.000 2.112 40 R HA -0.260 3.720 4.340 -0.599 0.000 0.242 40 R C 2.227 178.480 176.300 -0.078 0.000 1.137 40 R CA 2.372 58.432 56.100 -0.068 0.000 0.944 40 R CB -0.433 29.876 30.300 0.014 0.000 0.857 40 R HN 0.777 nan 8.270 nan 0.000 0.435 41 H N -0.229 118.799 119.070 -0.069 0.000 2.389 41 H HA -0.061 4.138 4.556 -0.595 0.000 0.299 41 H C 2.137 177.441 175.328 -0.040 0.000 1.081 41 H CA 1.239 57.261 56.048 -0.043 0.000 1.345 41 H CB -0.275 29.441 29.762 -0.077 0.000 1.393 41 H HN 0.229 nan 8.280 nan 0.000 0.520 42 I N 1.367 121.638 120.570 -0.498 0.000 2.163 42 I HA -0.184 3.626 4.170 -0.599 0.000 0.240 42 I C 2.852 178.888 176.117 -0.134 0.000 1.081 42 I CA 0.638 61.780 61.300 -0.263 0.000 1.353 42 I CB -0.883 36.936 38.000 -0.302 0.000 1.054 42 I HN 0.122 nan 8.210 nan 0.000 0.407 43 V N 1.704 121.525 119.914 -0.155 0.000 2.282 43 V HA -0.323 3.438 4.120 -0.599 0.000 0.249 43 V C 2.899 178.952 176.094 -0.067 0.000 1.057 43 V CA 2.141 64.375 62.300 -0.109 0.000 1.032 43 V CB -1.216 30.539 31.823 -0.114 0.000 0.645 43 V HN 0.485 nan 8.190 nan 0.000 0.447 44 A N -0.439 122.350 122.820 -0.053 0.000 1.883 44 A HA -0.184 3.777 4.320 -0.599 0.000 0.217 44 A C 2.393 179.966 177.584 -0.019 0.000 1.186 44 A CA 2.256 54.278 52.037 -0.024 0.000 0.624 44 A CB -0.770 18.229 19.000 -0.002 0.000 0.822 44 A HN 0.346 nan 8.150 nan 0.000 0.444 45 V N 0.551 120.457 119.914 -0.013 0.000 2.343 45 V HA -0.294 3.467 4.120 -0.599 0.000 0.247 45 V C 2.795 178.885 176.094 -0.007 0.000 1.051 45 V CA 2.216 64.514 62.300 -0.004 0.000 1.036 45 V CB -0.768 31.064 31.823 0.016 0.000 0.654 45 V HN 0.778 nan 8.190 nan 0.000 0.451 46 Q N 0.478 120.269 119.800 -0.014 0.000 2.061 46 Q HA -0.290 3.691 4.340 -0.599 0.000 0.204 46 Q C 2.142 178.133 176.000 -0.015 0.000 0.984 46 Q CA 2.425 58.222 55.803 -0.011 0.000 0.846 46 Q CB -0.188 28.536 28.738 -0.023 0.000 0.902 46 Q HN 0.754 nan 8.270 nan 0.000 0.421 47 E N -0.417 119.768 120.200 -0.024 0.000 2.077 47 E HA -0.120 3.870 4.350 -0.599 0.000 0.193 47 E C 2.074 178.663 176.600 -0.018 0.000 0.989 47 E CA 1.611 57.997 56.400 -0.023 0.000 0.800 47 E CB -0.035 29.648 29.700 -0.028 0.000 0.746 47 E HN 0.407 nan 8.360 nan 0.000 0.452 48 T N 1.578 116.122 114.554 -0.016 0.000 2.720 48 T HA -0.154 3.837 4.350 -0.599 0.000 0.268 48 T C 1.914 176.605 174.700 -0.016 0.000 1.037 48 T CA 0.909 63.001 62.100 -0.014 0.000 1.144 48 T CB -0.166 68.694 68.868 -0.012 0.000 0.864 48 T HN 0.087 nan 8.240 nan 0.000 0.444 49 L N 0.698 121.912 121.223 -0.015 0.000 2.056 49 L HA -0.072 3.909 4.340 -0.599 0.000 0.207 49 L C 2.436 179.296 176.870 -0.017 0.000 1.078 49 L CA 1.328 56.155 54.840 -0.021 0.000 0.749 49 L CB -0.637 41.413 42.059 -0.016 0.000 0.901 49 L HN 0.345 nan 8.230 nan 0.000 0.433 50 N N -0.299 118.395 118.700 -0.011 0.000 2.149 50 N HA -0.233 4.148 4.740 -0.599 0.000 0.188 50 N C 1.681 177.182 175.510 -0.015 0.000 1.019 50 N CA 1.106 54.150 53.050 -0.011 0.000 0.857 50 N CB -0.030 38.449 38.487 -0.014 0.000 0.997 50 N HN 0.360 nan 8.380 nan 0.000 0.426 51 E N 0.600 120.791 120.200 -0.016 0.000 2.204 51 E HA -0.117 3.874 4.350 -0.599 0.000 0.194 51 E C 1.402 177.993 176.600 -0.015 0.000 0.989 51 E CA 0.745 57.137 56.400 -0.015 0.000 0.824 51 E CB 0.059 29.750 29.700 -0.014 0.000 0.756 51 E HN 0.573 nan 8.360 nan 0.000 0.477 52 I N -4.311 116.248 120.570 -0.018 0.000 3.891 52 I HA 0.436 4.247 4.170 -0.599 0.000 0.331 52 I C 0.890 176.996 176.117 -0.019 0.000 1.406 52 I CA 0.236 61.524 61.300 -0.020 0.000 1.139 52 I CB 0.555 38.538 38.000 -0.027 0.000 1.056 52 I HN 0.063 nan 8.210 nan 0.000 0.399 53 G N 1.061 109.853 108.800 -0.012 0.000 2.144 53 G HA2 -0.178 3.423 3.960 -0.599 0.000 0.218 53 G HA3 -0.178 3.423 3.960 -0.599 0.000 0.218 53 G C -0.086 174.822 174.900 0.013 0.000 0.988 53 G CA -0.059 45.041 45.100 -0.001 0.000 0.659 53 G HN 0.288 nan 8.290 nan 0.000 0.522 54 V N 1.352 121.269 119.914 0.006 0.000 2.357 54 V HA 0.772 4.533 4.120 -0.599 0.000 0.284 54 V C 0.955 177.081 176.094 0.053 0.000 1.018 54 V CA -0.469 61.849 62.300 0.030 0.000 0.841 54 V CB 1.179 32.984 31.823 -0.029 0.000 0.991 54 V HN 1.136 nan 8.190 nan 0.000 0.437 55 A N 4.292 127.174 122.820 0.104 0.000 2.520 55 A HA 0.528 4.488 4.320 -0.599 0.000 0.235 55 A C 0.679 178.341 177.584 0.131 0.000 1.065 55 A CA 0.434 52.541 52.037 0.116 0.000 0.764 55 A CB 0.102 19.223 19.000 0.201 0.000 1.002 55 A HN 1.050 nan 8.150 nan 0.000 0.502 56 T N -0.428 114.191 114.554 0.108 0.000 2.841 56 T HA 0.557 4.548 4.350 -0.599 0.000 0.283 56 T C -0.809 173.968 174.700 0.127 0.000 1.000 56 T CA -0.569 61.594 62.100 0.104 0.000 0.977 56 T CB 1.237 70.145 68.868 0.067 0.000 0.979 56 T HN 0.884 nan 8.240 nan 0.000 0.446 57 L N 3.122 124.421 121.223 0.127 0.000 2.366 57 L HA 0.521 4.501 4.340 -0.599 0.000 0.266 57 L C -0.192 176.732 176.870 0.090 0.000 1.010 57 L CA -0.601 54.310 54.840 0.119 0.000 0.879 57 L CB 0.764 42.906 42.059 0.138 0.000 1.228 57 L HN 0.675 nan 8.230 nan 0.000 0.439 58 R N 3.651 124.220 120.500 0.115 0.000 2.308 58 R HA 0.774 4.755 4.340 -0.599 0.000 0.305 58 R C -0.480 175.873 176.300 0.089 0.000 1.053 58 R CA -0.184 55.991 56.100 0.125 0.000 0.957 58 R CB 1.167 31.581 30.300 0.190 0.000 1.022 58 R HN 0.689 nan 8.270 nan 0.000 0.461 59 A N 2.903 125.747 122.820 0.040 0.000 2.356 59 A HA 0.304 4.265 4.320 -0.599 0.000 0.310 59 A C -1.128 176.474 177.584 0.030 0.000 1.075 59 A CA -0.990 51.030 52.037 -0.029 0.000 0.746 59 A CB 1.130 20.076 19.000 -0.090 0.000 1.221 59 A HN 0.578 nan 8.150 nan 0.000 0.443 60 D N 3.240 123.657 120.400 0.028 0.000 2.343 60 D HA 0.313 4.594 4.640 -0.599 0.000 0.255 60 D C 0.508 176.816 176.300 0.014 0.000 1.187 60 D CA 0.302 54.373 54.000 0.118 0.000 0.875 60 D CB 0.683 41.507 40.800 0.039 0.000 1.136 60 D HN 0.372 nan 8.370 nan 0.000 0.469 61 M N 1.207 120.788 119.600 -0.031 0.000 2.197 61 M HA 0.125 4.246 4.480 -0.599 0.000 0.305 61 M C 0.329 176.614 176.300 -0.025 0.000 1.162 61 M CA -0.732 54.275 55.300 -0.489 0.000 1.099 61 M CB 0.080 31.523 32.600 -1.928 0.000 1.430 61 M HN 0.397 nan 8.290 nan 0.000 0.481 62 Y N 0.519 120.799 120.300 -0.035 0.000 2.895 62 Y HA 0.113 4.309 4.550 -0.590 0.000 0.334 62 Y C 1.304 177.474 175.900 0.450 0.000 1.261 62 Y CA 1.770 60.014 58.100 0.239 0.000 1.560 62 Y CB 0.216 38.873 38.460 0.328 0.000 1.253 62 Y HN 0.954 nan 8.280 nan 0.000 0.582 63 G N 3.133 112.020 108.800 0.146 0.000 2.168 63 G HA2 -0.328 3.273 3.960 -0.599 0.000 0.257 63 G HA3 -0.328 3.273 3.960 -0.599 0.000 0.257 63 G C -0.519 174.508 174.900 0.212 0.000 0.997 63 G CA 0.562 45.796 45.100 0.224 0.000 0.708 63 G HN 0.914 nan 8.290 nan 0.000 0.520 64 H N -1.524 117.629 119.070 0.138 0.000 2.768 64 H HA 0.594 4.788 4.556 -0.603 0.000 0.371 64 H C 1.020 176.343 175.328 -0.008 0.000 1.151 64 H CA 0.661 56.773 56.048 0.106 0.000 1.165 64 H CB 1.403 31.289 29.762 0.206 0.000 1.722 64 H HN 1.091 nan 8.280 nan 0.000 0.543 65 G N 1.686 110.502 108.800 0.026 0.000 2.629 65 G HA2 -0.391 3.210 3.960 -0.599 0.000 0.313 65 G HA3 -0.391 3.210 3.960 -0.599 0.000 0.313 65 G C 0.558 175.444 174.900 -0.024 0.000 1.217 65 G CA 0.865 45.954 45.100 -0.019 0.000 0.994 65 G HN 0.617 nan 8.290 nan 0.000 0.549 66 K N 0.787 121.184 120.400 -0.005 0.000 2.399 66 K HA 0.417 4.378 4.320 -0.599 0.000 0.204 66 K C 0.681 177.330 176.600 0.082 0.000 1.023 66 K CA 0.272 56.572 56.287 0.022 0.000 1.127 66 K CB 0.689 33.192 32.500 0.005 0.000 0.856 66 K HN 0.309 nan 8.250 nan 0.000 0.514 67 S N 1.257 116.987 115.700 0.050 0.000 2.632 67 S HA 0.121 4.232 4.470 -0.599 0.000 0.267 67 S C 0.022 174.609 174.600 -0.021 0.000 1.276 67 S CA -0.683 57.549 58.200 0.052 0.000 0.998 67 S CB 0.793 64.011 63.200 0.030 0.000 0.953 67 S HN 0.108 nan 8.310 nan 0.000 0.547 68 D N 0.592 120.949 120.400 -0.072 0.000 2.363 68 D HA 0.506 4.787 4.640 -0.599 0.000 0.240 68 D C 0.752 176.821 176.300 -0.385 0.000 1.236 68 D CA 1.028 54.929 54.000 -0.165 0.000 0.927 68 D CB 0.158 40.871 40.800 -0.144 0.000 1.150 68 D HN 0.823 nan 8.370 nan 0.000 0.458 69 G N 0.229 108.789 108.800 -0.400 0.000 2.690 69 G HA2 -0.156 3.445 3.960 -0.599 0.000 0.686 69 G HA3 -0.156 3.445 3.960 -0.599 0.000 0.686 69 G C -0.816 173.943 174.900 -0.236 0.000 1.277 69 G CA -0.799 43.943 45.100 -0.597 0.000 0.799 69 G HN 0.447 nan 8.290 nan 0.000 0.613 70 K N 0.266 120.676 120.400 0.016 0.000 2.174 70 K HA 0.467 4.428 4.320 -0.599 0.000 0.275 70 K C 1.150 177.914 176.600 0.274 0.000 1.015 70 K CA -0.439 55.931 56.287 0.138 0.000 0.933 70 K CB 1.159 33.743 32.500 0.140 0.000 1.025 70 K HN 0.474 nan 8.250 nan 0.000 0.463 71 F N 3.416 123.422 119.950 0.094 0.000 2.120 71 F HA -0.266 3.899 4.527 -0.603 0.000 0.300 71 F C 2.057 178.005 175.800 0.247 0.000 1.095 71 F CA 2.038 60.095 58.000 0.095 0.000 1.249 71 F CB 0.074 38.988 39.000 -0.144 0.000 0.995 71 F HN 0.728 nan 8.300 nan 0.000 0.480 72 E N -1.027 119.252 120.200 0.132 0.000 2.347 72 E HA -0.185 3.805 4.350 -0.599 0.000 0.196 72 E C 0.958 177.550 176.600 -0.014 0.000 1.008 72 E CA 1.332 57.746 56.400 0.024 0.000 0.852 72 E CB -0.510 29.255 29.700 0.108 0.000 0.783 72 E HN 0.443 nan 8.360 nan 0.000 0.505 73 D N 1.257 121.717 120.400 0.100 0.000 2.339 73 D HA -0.032 4.249 4.640 -0.599 0.000 0.217 73 D C 0.558 176.842 176.300 -0.026 0.000 1.050 73 D CA 0.177 54.229 54.000 0.087 0.000 0.856 73 D CB -0.173 40.768 40.800 0.234 0.000 0.922 73 D HN 0.444 nan 8.370 nan 0.000 0.518 74 H N 0.899 119.945 119.070 -0.041 0.000 2.707 74 H HA 0.295 4.493 4.556 -0.596 0.000 0.359 74 H C -0.092 175.155 175.328 -0.135 0.000 1.113 74 H CA 0.265 56.250 56.048 -0.104 0.000 1.422 74 H CB 0.978 30.869 29.762 0.214 0.000 1.443 74 H HN -0.087 nan 8.280 nan 0.000 0.591 75 T N 0.499 114.884 114.554 -0.282 0.000 2.865 75 T HA 0.293 4.284 4.350 -0.599 0.000 0.294 75 T C 1.351 175.844 174.700 -0.344 0.000 1.119 75 T CA -1.022 60.809 62.100 -0.449 0.000 1.007 75 T CB 1.073 69.700 68.868 -0.402 0.000 1.225 75 T HN 0.529 nan 8.240 nan 0.000 0.515 76 L N -0.164 120.757 121.223 -0.503 0.000 2.141 76 L HA 0.048 4.029 4.340 -0.599 0.000 0.209 76 L C 2.238 179.147 176.870 0.065 0.000 1.094 76 L CA 1.093 55.775 54.840 -0.264 0.000 0.763 76 L CB -0.528 41.301 42.059 -0.383 0.000 0.908 76 L HN 0.559 nan 8.230 nan 0.000 0.437 77 F N 0.693 120.575 119.950 -0.114 0.000 2.186 77 F HA -0.163 4.004 4.527 -0.601 0.000 0.299 77 F C 2.439 178.249 175.800 0.016 0.000 1.090 77 F CA 0.960 58.934 58.000 -0.044 0.000 1.307 77 F CB -0.734 38.227 39.000 -0.065 0.000 1.019 77 F HN 0.013 nan 8.300 nan 0.000 0.489 78 K N -1.285 119.239 120.400 0.207 0.000 2.026 78 K HA -0.218 3.743 4.320 -0.599 0.000 0.208 78 K C 2.056 178.849 176.600 0.322 0.000 1.048 78 K CA 1.724 58.114 56.287 0.171 0.000 0.929 78 K CB -0.500 31.977 32.500 -0.038 0.000 0.713 78 K HN 0.152 nan 8.250 nan 0.000 0.439 79 W N 1.497 122.831 121.300 0.056 0.000 2.338 79 W HA -0.099 4.210 4.660 -0.585 0.000 0.304 79 W C 1.866 178.403 176.519 0.030 0.000 1.212 79 W CA 0.871 58.245 57.345 0.049 0.000 1.264 79 W CB -0.734 28.742 29.460 0.027 0.000 1.142 79 W HN 0.016 nan 8.180 nan 0.000 0.512 80 L N -0.979 120.403 121.223 0.264 0.000 2.056 80 L HA -0.202 3.778 4.340 -0.599 0.000 0.207 80 L C 2.336 179.267 176.870 0.102 0.000 1.078 80 L CA 1.586 56.517 54.840 0.150 0.000 0.749 80 L CB -1.305 40.837 42.059 0.138 0.000 0.901 80 L HN -0.108 nan 8.230 nan 0.000 0.433 81 T N -0.379 114.241 114.554 0.110 0.000 2.708 81 T HA -0.183 3.808 4.350 -0.599 0.000 0.266 81 T C 1.597 176.337 174.700 0.067 0.000 1.037 81 T CA 1.817 63.961 62.100 0.074 0.000 1.146 81 T CB -0.423 68.488 68.868 0.072 0.000 0.865 81 T HN 0.428 nan 8.240 nan 0.000 0.435 82 N N 0.650 119.397 118.700 0.078 0.000 2.061 82 N HA -0.072 4.309 4.740 -0.599 0.000 0.193 82 N C 1.830 177.338 175.510 -0.003 0.000 1.030 82 N CA 1.217 54.286 53.050 0.031 0.000 0.856 82 N CB -0.333 38.144 38.487 -0.017 0.000 1.023 82 N HN 0.332 nan 8.380 nan 0.000 0.424 83 I N 1.130 121.697 120.570 -0.004 0.000 2.226 83 I HA -0.254 3.557 4.170 -0.599 0.000 0.245 83 I C 1.967 178.096 176.117 0.019 0.000 1.100 83 I CA 0.993 62.289 61.300 -0.007 0.000 1.374 83 I CB -0.267 37.731 38.000 -0.003 0.000 1.057 83 I HN 0.172 nan 8.210 nan 0.000 0.413 84 L N 0.425 121.668 121.223 0.033 0.000 2.093 84 L HA -0.146 3.835 4.340 -0.599 0.000 0.208 84 L C 2.899 179.794 176.870 0.041 0.000 1.085 84 L CA 1.153 56.014 54.840 0.036 0.000 0.755 84 L CB -0.868 41.212 42.059 0.036 0.000 0.904 84 L HN 0.233 nan 8.230 nan 0.000 0.435 85 A N 0.154 122.999 122.820 0.041 0.000 1.940 85 A HA -0.149 3.812 4.320 -0.599 0.000 0.219 85 A C 2.350 179.976 177.584 0.071 0.000 1.176 85 A CA 1.826 53.895 52.037 0.053 0.000 0.631 85 A CB -0.794 18.233 19.000 0.045 0.000 0.814 85 A HN 0.208 nan 8.150 nan 0.000 0.446 86 V N -0.399 119.541 119.914 0.043 0.000 2.295 86 V HA -0.236 3.525 4.120 -0.599 0.000 0.246 86 V C 2.541 178.699 176.094 0.106 0.000 1.049 86 V CA 1.985 64.319 62.300 0.057 0.000 1.024 86 V CB -0.922 30.903 31.823 0.004 0.000 0.648 86 V HN 0.371 nan 8.190 nan 0.000 0.447 87 V N 0.290 120.244 119.914 0.067 0.000 2.407 87 V HA -0.254 3.507 4.120 -0.599 0.000 0.248 87 V C 2.262 178.391 176.094 0.058 0.000 1.055 87 V CA 2.180 64.514 62.300 0.057 0.000 1.049 87 V CB -0.719 31.126 31.823 0.036 0.000 0.662 87 V HN 0.542 nan 8.190 nan 0.000 0.455 88 D N -1.271 119.169 120.400 0.066 0.000 2.144 88 D HA -0.167 4.114 4.640 -0.599 0.000 0.200 88 D C 1.876 178.209 176.300 0.056 0.000 0.978 88 D CA 1.254 55.283 54.000 0.048 0.000 0.833 88 D CB -0.245 40.585 40.800 0.049 0.000 0.961 88 D HN 0.594 nan 8.370 nan 0.000 0.470 89 Y N 1.561 121.855 120.300 -0.010 0.000 2.145 89 Y HA -0.166 4.041 4.550 -0.570 0.000 0.286 89 Y C 2.280 178.163 175.900 -0.028 0.000 1.145 89 Y CA 1.876 59.969 58.100 -0.011 0.000 1.148 89 Y CB -0.323 38.136 38.460 -0.001 0.000 0.981 89 Y HN -0.052 nan 8.280 nan 0.000 0.507 90 A N 0.459 123.340 122.820 0.102 0.000 1.940 90 A HA -0.237 3.724 4.320 -0.599 0.000 0.219 90 A C 2.120 179.603 177.584 -0.168 0.000 1.176 90 A CA 2.090 54.111 52.037 -0.027 0.000 0.631 90 A CB -0.608 18.424 19.000 0.054 0.000 0.814 90 A HN 0.563 nan 8.150 nan 0.000 0.446 91 K N -0.612 119.716 120.400 -0.119 0.000 2.365 91 K HA -0.026 3.935 4.320 -0.599 0.000 0.199 91 K C 1.574 178.073 176.600 -0.169 0.000 1.045 91 K CA 1.097 57.310 56.287 -0.123 0.000 0.962 91 K CB -0.015 32.442 32.500 -0.072 0.000 0.759 91 K HN 0.409 nan 8.250 nan 0.000 0.469 92 K N 0.427 120.690 120.400 -0.228 0.000 2.379 92 K HA 0.125 4.086 4.320 -0.599 0.000 0.194 92 K C 0.045 176.471 176.600 -0.290 0.000 1.031 92 K CA -0.021 56.123 56.287 -0.239 0.000 1.037 92 K CB 0.276 32.633 32.500 -0.238 0.000 0.824 92 K HN 0.025 nan 8.250 nan 0.000 0.516 93 L N 2.120 123.109 121.223 -0.389 0.000 2.462 93 L HA -0.044 3.937 4.340 -0.599 0.000 0.272 93 L C 0.881 177.505 176.870 -0.410 0.000 1.166 93 L CA -0.243 54.340 54.840 -0.429 0.000 0.880 93 L CB 0.532 42.195 42.059 -0.661 0.000 1.142 93 L HN 0.116 nan 8.230 nan 0.000 0.473 94 D N 2.722 122.995 120.400 -0.210 0.000 2.178 94 D HA -0.176 4.105 4.640 -0.599 0.000 0.202 94 D C 1.767 178.012 176.300 -0.092 0.000 0.974 94 D CA 1.351 55.286 54.000 -0.108 0.000 0.841 94 D CB 0.107 40.907 40.800 -0.000 0.000 0.953 94 D HN 0.637 nan 8.370 nan 0.000 0.478 95 F N 0.193 120.136 119.950 -0.013 0.000 2.604 95 F HA 0.106 4.270 4.527 -0.605 0.000 0.298 95 F C 0.692 176.497 175.800 0.008 0.000 1.131 95 F CA -0.198 57.803 58.000 0.001 0.000 1.457 95 F CB -0.596 38.409 39.000 0.008 0.000 1.095 95 F HN -0.363 nan 8.300 nan 0.000 0.574 96 V N 2.835 122.403 119.914 -0.577 0.000 2.470 96 V HA 0.079 3.840 4.120 -0.599 0.000 0.276 96 V C 1.266 177.290 176.094 -0.116 0.000 1.040 96 V CA 0.460 62.543 62.300 -0.361 0.000 1.008 96 V CB 0.704 32.256 31.823 -0.453 0.000 0.990 96 V HN 0.592 nan 8.190 nan 0.000 0.477 97 T N 1.863 116.417 114.554 -0.001 0.000 3.000 97 T HA 0.101 4.092 4.350 -0.599 0.000 0.233 97 T C 0.362 175.054 174.700 -0.013 0.000 1.036 97 T CA 0.045 62.149 62.100 0.006 0.000 1.333 97 T CB 0.058 68.955 68.868 0.047 0.000 1.048 97 T HN 0.541 nan 8.240 nan 0.000 0.425 98 D N 0.996 121.409 120.400 0.022 0.000 2.193 98 D HA 0.545 4.825 4.640 -0.599 0.000 0.249 98 D C -0.614 175.655 176.300 -0.053 0.000 1.034 98 D CA -0.378 53.584 54.000 -0.064 0.000 0.902 98 D CB 1.744 42.475 40.800 -0.114 0.000 1.182 98 D HN 0.420 nan 8.370 nan 0.000 0.436 99 I N 1.943 122.412 120.570 -0.169 0.000 2.389 99 I HA 0.236 4.047 4.170 -0.599 0.000 0.288 99 I C -0.646 175.348 176.117 -0.205 0.000 0.999 99 I CA -0.735 60.527 61.300 -0.064 0.000 1.129 99 I CB 0.792 38.776 38.000 -0.027 0.000 1.288 99 I HN 0.175 nan 8.210 nan 0.000 0.444 100 Y N 5.496 125.832 120.300 0.061 0.000 2.534 100 Y HA 0.669 4.859 4.550 -0.601 0.000 0.329 100 Y C 0.130 176.060 175.900 0.050 0.000 1.154 100 Y CA -0.834 57.309 58.100 0.071 0.000 1.192 100 Y CB 1.636 40.146 38.460 0.083 0.000 1.275 100 Y HN 0.341 nan 8.280 nan 0.000 0.491 101 M N 1.538 121.259 119.600 0.202 0.000 2.464 101 M HA 0.765 4.886 4.480 -0.599 0.000 0.308 101 M C -1.025 175.333 176.300 0.096 0.000 1.127 101 M CA -0.746 54.615 55.300 0.103 0.000 0.913 101 M CB 2.462 35.072 32.600 0.017 0.000 1.689 101 M HN 0.734 nan 8.290 nan 0.000 0.445 102 A N 1.321 124.186 122.820 0.075 0.000 2.527 102 A HA 1.062 5.023 4.320 -0.599 0.000 0.293 102 A C -0.740 176.878 177.584 0.057 0.000 1.117 102 A CA -0.591 51.484 52.037 0.062 0.000 0.723 102 A CB 2.121 21.165 19.000 0.073 0.000 1.313 102 A HN 0.958 nan 8.150 nan 0.000 0.411 103 G N -0.230 108.616 108.800 0.076 0.000 2.616 103 G HA2 0.501 4.102 3.960 -0.599 0.000 0.294 103 G HA3 0.501 4.102 3.960 -0.599 0.000 0.294 103 G C -1.835 173.161 174.900 0.160 0.000 1.489 103 G CA -0.536 44.623 45.100 0.099 0.000 0.836 103 G HN 0.974 nan 8.290 nan 0.000 0.527 104 H N 1.363 120.506 119.070 0.120 0.000 2.481 104 H HA 0.635 4.831 4.556 -0.599 0.000 0.333 104 H C 0.765 176.174 175.328 0.136 0.000 1.066 104 H CA 0.796 56.924 56.048 0.133 0.000 1.209 104 H CB 1.716 31.613 29.762 0.224 0.000 1.445 104 H HN 0.949 nan 8.280 nan 0.000 0.488 105 S N 2.863 118.304 115.700 -0.432 0.000 4.141 105 S HA -0.360 3.750 4.470 -0.599 0.000 0.622 105 S C 1.752 176.376 174.600 0.040 0.000 1.894 105 S CA 1.718 59.808 58.200 -0.183 0.000 4.238 105 S CB -1.374 61.773 63.200 -0.088 0.000 0.205 105 S HN 0.899 nan 8.310 nan 0.000 0.486 106 Q N 0.987 120.877 119.800 0.150 0.000 2.181 106 Q HA -0.048 3.933 4.340 -0.599 0.000 0.205 106 Q C 2.047 178.172 176.000 0.208 0.000 0.980 106 Q CA 2.024 57.907 55.803 0.133 0.000 0.862 106 Q CB -0.985 27.820 28.738 0.111 0.000 0.905 106 Q HN 0.760 nan 8.270 nan 0.000 0.429 107 G N -0.540 108.424 108.800 0.274 0.000 2.448 107 G HA2 -0.141 3.459 3.960 -0.599 0.000 0.218 107 G HA3 -0.141 3.459 3.960 -0.599 0.000 0.218 107 G C 1.221 176.176 174.900 0.092 0.000 1.135 107 G CA 0.512 45.731 45.100 0.200 0.000 0.784 107 G HN 0.505 nan 8.290 nan 0.000 0.543 108 G N 1.161 109.997 108.800 0.061 0.000 2.421 108 G HA2 -0.167 3.434 3.960 -0.599 0.000 0.216 108 G HA3 -0.167 3.434 3.960 -0.599 0.000 0.216 108 G C 1.729 176.616 174.900 -0.021 0.000 1.171 108 G CA 1.064 46.171 45.100 0.012 0.000 0.775 108 G HN 0.411 nan 8.290 nan 0.000 0.543 109 L N 1.345 122.550 121.223 -0.030 0.000 2.012 109 L HA -0.068 3.912 4.340 -0.599 0.000 0.210 109 L C 2.884 179.699 176.870 -0.092 0.000 1.073 109 L CA 2.680 57.467 54.840 -0.089 0.000 0.748 109 L CB -0.773 41.228 42.059 -0.097 0.000 0.891 109 L HN 0.184 nan 8.230 nan 0.000 0.431 110 S N -0.578 115.120 115.700 -0.003 0.000 2.383 110 S HA -0.176 3.935 4.470 -0.599 0.000 0.229 110 S C 2.002 176.586 174.600 -0.026 0.000 1.030 110 S CA 1.582 59.794 58.200 0.020 0.000 1.002 110 S CB -0.876 62.439 63.200 0.191 0.000 0.829 110 S HN 0.582 nan 8.310 nan 0.000 0.467 111 V N -0.200 119.698 119.914 -0.026 0.000 2.548 111 V HA -0.066 3.695 4.120 -0.599 0.000 0.249 111 V C 1.955 177.991 176.094 -0.097 0.000 1.055 111 V CA 1.398 63.667 62.300 -0.053 0.000 1.065 111 V CB -0.981 30.820 31.823 -0.037 0.000 0.681 111 V HN 0.367 nan 8.190 nan 0.000 0.462 112 M N 0.167 119.711 119.600 -0.093 0.000 2.117 112 M HA -0.065 4.056 4.480 -0.599 0.000 0.262 112 M C 2.179 178.434 176.300 -0.076 0.000 1.065 112 M CA 2.169 57.425 55.300 -0.073 0.000 1.114 112 M CB -0.532 32.021 32.600 -0.078 0.000 1.361 112 M HN 0.341 nan 8.290 nan 0.000 0.408 113 L N -0.596 120.510 121.223 -0.195 0.000 2.044 113 L HA -0.073 3.907 4.340 -0.599 0.000 0.205 113 L C 2.848 179.738 176.870 0.032 0.000 1.075 113 L CA 1.069 55.724 54.840 -0.309 0.000 0.747 113 L CB -1.025 40.641 42.059 -0.656 0.000 0.903 113 L HN 0.260 nan 8.230 nan 0.000 0.435 114 A N 0.245 123.060 122.820 -0.008 0.000 1.933 114 A HA -0.128 3.833 4.320 -0.599 0.000 0.218 114 A C 2.541 180.148 177.584 0.039 0.000 1.175 114 A CA 1.676 53.737 52.037 0.041 0.000 0.628 114 A CB -0.681 18.327 19.000 0.014 0.000 0.814 114 A HN 0.393 nan 8.150 nan 0.000 0.444 115 A N -0.041 122.751 122.820 -0.047 0.000 1.902 115 A HA 0.156 4.117 4.320 -0.599 0.000 0.217 115 A C 2.513 180.128 177.584 0.052 0.000 1.181 115 A CA 2.068 54.014 52.037 -0.151 0.000 0.623 115 A CB -1.036 17.599 19.000 -0.609 0.000 0.818 115 A HN 1.044 nan 8.150 nan 0.000 0.443 116 A N -0.377 122.545 122.820 0.169 0.000 1.883 116 A HA -0.173 3.788 4.320 -0.599 0.000 0.217 116 A C 2.252 179.971 177.584 0.226 0.000 1.186 116 A CA 1.956 54.184 52.037 0.319 0.000 0.624 116 A CB -0.596 18.639 19.000 0.392 0.000 0.822 116 A HN 0.536 nan 8.150 nan 0.000 0.444 117 M N -0.613 119.117 119.600 0.216 0.000 2.213 117 M HA -0.090 4.031 4.480 -0.599 0.000 0.263 117 M C 0.582 176.944 176.300 0.104 0.000 1.062 117 M CA 1.058 56.445 55.300 0.146 0.000 1.105 117 M CB -0.101 32.596 32.600 0.162 0.000 1.385 117 M HN 0.230 nan 8.290 nan 0.000 0.417 118 E N 0.358 120.624 120.200 0.111 0.000 2.499 118 E HA 0.059 4.050 4.350 -0.599 0.000 0.207 118 E C 1.140 177.820 176.600 0.134 0.000 1.034 118 E CA -0.032 56.423 56.400 0.092 0.000 1.098 118 E CB -0.016 29.723 29.700 0.065 0.000 1.148 118 E HN 0.576 nan 8.360 nan 0.000 0.447 119 R N 0.788 121.396 120.500 0.179 0.000 2.152 119 R HA -0.118 3.863 4.340 -0.599 0.000 0.232 119 R C 1.025 177.400 176.300 0.125 0.000 1.117 119 R CA 1.597 57.851 56.100 0.257 0.000 0.981 119 R CB -0.304 30.140 30.300 0.240 0.000 0.870 119 R HN -0.049 nan 8.270 nan 0.000 0.451 120 D N 0.722 121.163 120.400 0.069 0.000 2.317 120 D HA -0.087 4.194 4.640 -0.599 0.000 0.211 120 D C 1.581 177.892 176.300 0.017 0.000 0.966 120 D CA 0.504 54.520 54.000 0.026 0.000 0.876 120 D CB 0.072 40.880 40.800 0.013 0.000 0.927 120 D HN 0.303 nan 8.370 nan 0.000 0.519 121 I N 0.290 120.881 120.570 0.035 0.000 3.445 121 I HA 0.096 3.907 4.170 -0.599 0.000 0.288 121 I C 0.766 176.883 176.117 -0.000 0.000 1.198 121 I CA -0.176 61.128 61.300 0.007 0.000 1.417 121 I CB -0.049 37.958 38.000 0.011 0.000 1.205 121 I HN -0.089 nan 8.210 nan 0.000 0.448 122 I N 2.232 122.841 120.570 0.065 0.000 2.312 122 I HA 0.131 3.942 4.170 -0.599 0.000 0.291 122 I C 1.492 177.659 176.117 0.083 0.000 1.031 122 I CA 0.129 61.462 61.300 0.056 0.000 1.293 122 I CB 1.272 39.322 38.000 0.084 0.000 1.403 122 I HN 0.160 nan 8.210 nan 0.000 0.484 123 K N 4.999 125.298 120.400 -0.170 0.000 2.062 123 K HA 0.159 4.120 4.320 -0.599 0.000 0.205 123 K C 0.576 177.187 176.600 0.018 0.000 1.051 123 K CA 0.912 57.064 56.287 -0.225 0.000 0.941 123 K CB 0.480 32.607 32.500 -0.622 0.000 0.719 123 K HN 0.783 nan 8.250 nan 0.000 0.440 124 A N 0.235 123.146 122.820 0.150 0.000 2.593 124 A HA 0.612 4.572 4.320 -0.599 0.000 0.290 124 A C -2.046 175.797 177.584 0.431 0.000 1.126 124 A CA -0.797 51.519 52.037 0.465 0.000 0.695 124 A CB 1.474 20.818 19.000 0.573 0.000 1.290 124 A HN 0.132 nan 8.150 nan 0.000 0.414 125 L N 0.328 121.758 121.223 0.346 0.000 2.436 125 L HA 0.802 4.783 4.340 -0.599 0.000 0.268 125 L C -1.713 175.172 176.870 0.026 0.000 0.974 125 L CA -0.157 54.723 54.840 0.067 0.000 0.826 125 L CB 1.590 43.490 42.059 -0.265 0.000 1.291 125 L HN 0.553 nan 8.230 nan 0.000 0.406 126 I N 6.302 126.875 120.570 0.005 0.000 2.537 126 I HA 0.366 4.177 4.170 -0.599 0.000 0.276 126 I C -2.385 173.716 176.117 -0.026 0.000 1.063 126 I CA -1.457 59.810 61.300 -0.054 0.000 1.144 126 I CB 1.554 39.550 38.000 -0.007 0.000 1.252 126 I HN 0.453 nan 8.210 nan 0.000 0.480 127 P HA 0.298 nan 4.420 nan 0.000 0.287 127 P C -0.764 176.554 177.300 0.031 0.000 1.294 127 P CA -0.149 62.952 63.100 0.001 0.000 0.776 127 P CB 0.689 32.388 31.700 -0.001 0.000 0.889 128 L N 2.629 123.896 121.223 0.072 0.000 2.262 128 L HA 0.267 4.247 4.340 -0.599 0.000 0.288 128 L C 0.393 177.287 176.870 0.041 0.000 1.035 128 L CA -0.578 54.356 54.840 0.156 0.000 0.820 128 L CB 0.384 42.636 42.059 0.322 0.000 1.204 128 L HN 0.380 nan 8.230 nan 0.000 0.424 129 S N 2.553 118.219 115.700 -0.057 0.000 3.336 129 S HA -0.107 4.004 4.470 -0.599 0.000 0.362 129 S C -2.148 172.306 174.600 -0.243 0.000 0.941 129 S CA -0.324 57.585 58.200 -0.485 0.000 1.297 129 S CB -1.521 61.349 63.200 -0.550 0.000 0.915 129 S HN 0.510 nan 8.310 nan 0.000 0.527 130 P HA 0.315 nan 4.420 nan 0.000 0.271 130 P C -0.053 177.289 177.300 0.070 0.000 1.216 130 P CA -0.192 62.912 63.100 0.006 0.000 0.771 130 P CB 0.765 32.475 31.700 0.017 0.000 0.864 131 A N 3.253 126.096 122.820 0.039 0.000 3.033 131 A HA 0.363 4.323 4.320 -0.599 0.000 0.250 131 A C 1.560 179.156 177.584 0.021 0.000 1.633 131 A CA 0.086 52.153 52.037 0.050 0.000 1.290 131 A CB -1.208 17.811 19.000 0.031 0.000 1.048 131 A HN 0.543 nan 8.150 nan 0.000 0.648 132 A N 0.859 123.705 122.820 0.043 0.000 2.238 132 A HA 0.089 4.050 4.320 -0.599 0.000 0.208 132 A C 1.820 179.458 177.584 0.090 0.000 1.177 132 A CA 1.050 53.067 52.037 -0.033 0.000 0.804 132 A CB -0.344 18.495 19.000 -0.269 0.000 0.823 132 A HN 0.824 nan 8.150 nan 0.000 0.482 133 M N -1.003 118.674 119.600 0.129 0.000 2.595 133 M HA 0.184 4.305 4.480 -0.599 0.000 0.248 133 M C 1.279 177.599 176.300 0.033 0.000 1.119 133 M CA 0.991 56.351 55.300 0.101 0.000 1.079 133 M CB -1.402 31.247 32.600 0.082 0.000 1.472 133 M HN 0.290 nan 8.290 nan 0.000 0.501 134 I N 1.972 122.542 120.570 0.002 0.000 2.151 134 I HA -0.219 3.592 4.170 -0.599 0.000 0.243 134 I C -0.499 175.600 176.117 -0.030 0.000 1.080 134 I CA 1.735 63.021 61.300 -0.023 0.000 1.339 134 I CB -1.867 36.104 38.000 -0.049 0.000 1.039 134 I HN 0.227 nan 8.210 nan 0.000 0.409 135 P HA -0.177 nan 4.420 nan 0.000 0.217 135 P C 1.390 178.680 177.300 -0.017 0.000 1.150 135 P CA 1.254 64.322 63.100 -0.053 0.000 0.832 135 P CB 0.073 31.738 31.700 -0.058 0.000 0.787 136 E N 0.479 120.682 120.200 0.005 0.000 2.047 136 E HA -0.160 3.831 4.350 -0.599 0.000 0.191 136 E C 1.822 178.413 176.600 -0.015 0.000 0.987 136 E CA 1.123 57.526 56.400 0.004 0.000 0.799 136 E CB -1.150 28.561 29.700 0.019 0.000 0.752 136 E HN 0.285 nan 8.360 nan 0.000 0.449 137 I N -2.293 118.269 120.570 -0.013 0.000 2.676 137 I HA 0.052 3.863 4.170 -0.599 0.000 0.259 137 I C 2.133 178.230 176.117 -0.032 0.000 1.194 137 I CA 1.081 62.361 61.300 -0.033 0.000 1.473 137 I CB -0.414 37.571 38.000 -0.026 0.000 1.096 137 I HN 0.086 nan 8.210 nan 0.000 0.443 138 A N 2.319 125.149 122.820 0.017 0.000 1.877 138 A HA -0.160 3.801 4.320 -0.599 0.000 0.216 138 A C 2.473 180.077 177.584 0.033 0.000 1.186 138 A CA 1.528 53.612 52.037 0.079 0.000 0.620 138 A CB -0.701 18.334 19.000 0.060 0.000 0.822 138 A HN 0.455 nan 8.150 nan 0.000 0.443 139 R N -0.670 119.826 120.500 -0.007 0.000 2.159 139 R HA -0.120 3.861 4.340 -0.599 0.000 0.237 139 R C 2.019 178.282 176.300 -0.061 0.000 1.131 139 R CA 1.779 57.867 56.100 -0.021 0.000 0.982 139 R CB -0.494 29.796 30.300 -0.016 0.000 0.868 139 R HN 0.772 nan 8.270 nan 0.000 0.453 140 T N -4.349 110.143 114.554 -0.104 0.000 3.040 140 T HA 0.216 4.207 4.350 -0.599 0.000 0.250 140 T C 1.184 175.709 174.700 -0.292 0.000 1.058 140 T CA 0.433 62.444 62.100 -0.148 0.000 0.988 140 T CB 1.024 69.825 68.868 -0.111 0.000 0.993 140 T HN 0.337 nan 8.240 nan 0.000 0.519 141 G N 1.650 110.158 108.800 -0.487 0.000 2.149 141 G HA2 -0.190 3.411 3.960 -0.599 0.000 0.235 141 G HA3 -0.190 3.411 3.960 -0.599 0.000 0.235 141 G C -0.185 174.076 174.900 -1.066 0.000 1.018 141 G CA 0.018 44.361 45.100 -1.260 0.000 0.728 141 G HN 0.625 nan 8.290 nan 0.000 0.508 142 E N -0.415 119.491 120.200 -0.490 0.000 3.588 142 E HA 0.456 4.447 4.350 -0.599 0.000 0.213 142 E C -0.555 176.020 176.600 -0.042 0.000 1.168 142 E CA -0.628 55.644 56.400 -0.214 0.000 1.254 142 E CB 1.043 30.660 29.700 -0.138 0.000 1.302 142 E HN 0.189 nan 8.360 nan 0.000 0.429 143 L N 0.768 122.056 121.223 0.109 0.000 2.334 143 L HA 0.380 4.361 4.340 -0.599 0.000 0.276 143 L C 0.206 177.161 176.870 0.143 0.000 1.014 143 L CA -0.420 54.505 54.840 0.143 0.000 0.815 143 L CB 1.008 43.223 42.059 0.259 0.000 1.268 143 L HN 0.456 nan 8.230 nan 0.000 0.428 144 L N 4.873 126.149 121.223 0.089 0.000 3.865 144 L HA -0.234 3.747 4.340 -0.599 0.000 0.408 144 L C 1.090 178.065 176.870 0.174 0.000 1.209 144 L CA 0.527 55.465 54.840 0.163 0.000 0.940 144 L CB -2.208 39.927 42.059 0.127 0.000 1.971 144 L HN 1.073 nan 8.230 nan 0.000 0.899 145 G N -0.704 108.168 108.800 0.120 0.000 2.168 145 G HA2 -0.303 3.297 3.960 -0.599 0.000 0.257 145 G HA3 -0.303 3.297 3.960 -0.599 0.000 0.257 145 G C 0.132 175.084 174.900 0.086 0.000 0.997 145 G CA 0.800 45.950 45.100 0.085 0.000 0.708 145 G HN 0.400 nan 8.290 nan 0.000 0.520 146 L N -1.132 120.161 121.223 0.116 0.000 2.322 146 L HA 0.815 4.796 4.340 -0.599 0.000 0.269 146 L C 0.125 177.059 176.870 0.106 0.000 1.012 146 L CA -1.365 53.563 54.840 0.146 0.000 0.815 146 L CB 1.986 44.191 42.059 0.244 0.000 1.295 146 L HN 0.038 nan 8.230 nan 0.000 0.438 147 K N 2.059 122.512 120.400 0.088 0.000 2.376 147 K HA 0.658 4.619 4.320 -0.599 0.000 0.257 147 K C -1.345 175.307 176.600 0.086 0.000 0.939 147 K CA -0.323 55.954 56.287 -0.017 0.000 0.809 147 K CB 1.048 33.527 32.500 -0.036 0.000 1.121 147 K HN 0.386 nan 8.250 nan 0.000 0.425 148 F N -0.250 119.700 119.950 0.001 0.000 2.643 148 F HA 0.496 4.664 4.527 -0.598 0.000 0.314 148 F C -0.618 175.180 175.800 -0.003 0.000 1.096 148 F CA -1.336 56.664 58.000 -0.000 0.000 0.953 148 F CB 0.982 39.981 39.000 -0.000 0.000 1.345 148 F HN 0.337 nan 8.300 nan 0.000 0.468 149 D N 3.266 123.788 120.400 0.204 0.000 2.358 149 D HA 0.217 4.498 4.640 -0.599 0.000 0.258 149 D C -1.569 174.837 176.300 0.177 0.000 1.223 149 D CA -2.319 51.742 54.000 0.101 0.000 0.886 149 D CB 1.390 42.246 40.800 0.093 0.000 1.120 149 D HN 0.349 nan 8.370 nan 0.000 0.482 150 P HA -0.059 nan 4.420 nan 0.000 0.239 150 P C 0.311 177.677 177.300 0.110 0.000 1.184 150 P CA 0.581 63.751 63.100 0.116 0.000 0.760 150 P CB 0.558 32.251 31.700 -0.012 0.000 0.884 151 E N -0.213 120.032 120.200 0.076 0.000 2.472 151 E HA 0.087 4.078 4.350 -0.599 0.000 0.196 151 E C -0.059 176.573 176.600 0.054 0.000 1.033 151 E CA 0.246 56.677 56.400 0.052 0.000 0.886 151 E CB -0.117 29.601 29.700 0.030 0.000 0.944 151 E HN 0.394 nan 8.360 nan 0.000 0.492 152 N N 0.529 119.277 118.700 0.081 0.000 2.711 152 N HA 0.248 4.629 4.740 -0.599 0.000 0.263 152 N C -0.860 174.694 175.510 0.073 0.000 1.667 152 N CA -0.156 52.931 53.050 0.060 0.000 0.785 152 N CB 0.978 39.494 38.487 0.049 0.000 1.231 152 N HN -0.075 nan 8.380 nan 0.000 0.503 153 I N 1.334 121.936 120.570 0.053 0.000 2.618 153 I HA 0.118 3.929 4.170 -0.599 0.000 0.284 153 I C -1.616 174.448 176.117 -0.088 0.000 1.146 153 I CA -1.274 60.013 61.300 -0.021 0.000 1.425 153 I CB 0.203 38.164 38.000 -0.064 0.000 1.383 153 I HN 0.116 nan 8.210 nan 0.000 0.562 154 P HA 0.042 nan 4.420 nan 0.000 0.269 154 P C -0.039 177.185 177.300 -0.127 0.000 1.215 154 P CA -0.196 62.828 63.100 -0.125 0.000 0.780 154 P CB 0.557 32.164 31.700 -0.154 0.000 0.898 155 D N 0.001 120.355 120.400 -0.077 0.000 2.178 155 D HA -0.097 4.184 4.640 -0.599 0.000 0.201 155 D C 0.455 176.712 176.300 -0.071 0.000 0.980 155 D CA 1.489 55.451 54.000 -0.063 0.000 0.842 155 D CB 0.221 40.999 40.800 -0.036 0.000 0.948 155 D HN 0.532 nan 8.370 nan 0.000 0.472 156 E N -0.402 119.752 120.200 -0.078 0.000 2.304 156 E HA 0.382 4.373 4.350 -0.599 0.000 0.277 156 E C -1.490 175.060 176.600 -0.083 0.000 0.898 156 E CA -0.520 55.841 56.400 -0.066 0.000 0.764 156 E CB 1.309 30.991 29.700 -0.029 0.000 1.216 156 E HN -0.129 nan 8.360 nan 0.000 0.419 157 L N 2.888 124.056 121.223 -0.091 0.000 2.334 157 L HA 0.484 4.465 4.340 -0.599 0.000 0.276 157 L C -0.502 176.367 176.870 -0.002 0.000 1.014 157 L CA -1.251 53.543 54.840 -0.078 0.000 0.815 157 L CB 1.626 43.603 42.059 -0.138 0.000 1.268 157 L HN 0.553 nan 8.230 nan 0.000 0.428 158 D N 1.900 122.318 120.400 0.031 0.000 2.390 158 D HA 0.425 4.706 4.640 -0.599 0.000 0.249 158 D C 0.027 176.400 176.300 0.121 0.000 1.144 158 D CA 0.218 54.262 54.000 0.073 0.000 0.880 158 D CB 1.908 42.751 40.800 0.072 0.000 1.182 158 D HN 0.620 nan 8.370 nan 0.000 0.451 159 A N 2.333 125.245 122.820 0.152 0.000 2.858 159 A HA 0.551 4.512 4.320 -0.599 0.000 0.232 159 A C -0.889 176.878 177.584 0.306 0.000 1.258 159 A CA -0.746 51.424 52.037 0.222 0.000 0.909 159 A CB 0.434 19.581 19.000 0.246 0.000 1.491 159 A HN 0.443 nan 8.150 nan 0.000 0.472 160 W N 1.580 122.951 121.300 0.119 0.000 2.308 160 W HA 0.333 4.634 4.660 -0.599 0.000 0.324 160 W C -0.391 176.099 176.519 -0.048 0.000 1.387 160 W CA 0.489 57.864 57.345 0.050 0.000 1.250 160 W CB -0.920 28.596 29.460 0.093 0.000 1.257 160 W HN 0.728 nan 8.180 nan 0.000 0.554 161 D N 1.678 122.180 120.400 0.170 0.000 2.737 161 D HA -0.143 4.138 4.640 -0.599 0.000 0.243 161 D C 1.198 177.512 176.300 0.023 0.000 1.109 161 D CA 1.541 55.581 54.000 0.066 0.000 0.702 161 D CB -1.270 39.559 40.800 0.049 0.000 1.068 161 D HN 0.875 nan 8.370 nan 0.000 0.432 162 G N -0.123 108.699 108.800 0.037 0.000 2.189 162 G HA2 -0.407 3.193 3.960 -0.599 0.000 0.267 162 G HA3 -0.407 3.193 3.960 -0.599 0.000 0.267 162 G C 0.546 175.445 174.900 -0.001 0.000 0.975 162 G CA 0.801 45.911 45.100 0.017 0.000 0.644 162 G HN 0.548 nan 8.290 nan 0.000 0.537 163 R N 0.510 120.991 120.500 -0.031 0.000 2.679 163 R HA 0.591 4.572 4.340 -0.599 0.000 0.269 163 R C 0.560 176.898 176.300 0.063 0.000 1.076 163 R CA 0.691 56.752 56.100 -0.064 0.000 1.160 163 R CB 0.388 30.481 30.300 -0.344 0.000 1.054 163 R HN 0.511 nan 8.270 nan 0.000 0.507 164 K N 1.402 121.881 120.400 0.131 0.000 2.281 164 K HA 0.604 4.564 4.320 -0.599 0.000 0.242 164 K C -1.337 175.383 176.600 0.200 0.000 0.971 164 K CA -0.740 55.625 56.287 0.130 0.000 0.834 164 K CB 1.534 34.081 32.500 0.080 0.000 1.181 164 K HN 0.412 nan 8.250 nan 0.000 0.435 165 L N 1.353 122.622 121.223 0.077 0.000 2.439 165 L HA 0.415 4.396 4.340 -0.599 0.000 0.270 165 L C -0.410 176.413 176.870 -0.080 0.000 0.972 165 L CA -0.490 54.328 54.840 -0.037 0.000 0.836 165 L CB 1.883 43.888 42.059 -0.090 0.000 1.255 165 L HN 0.788 nan 8.230 nan 0.000 0.404 166 K N 2.630 122.981 120.400 -0.083 0.000 2.276 166 K HA 0.293 4.254 4.320 -0.599 0.000 0.259 166 K C 1.053 177.594 176.600 -0.097 0.000 1.001 166 K CA 0.446 56.688 56.287 -0.075 0.000 0.927 166 K CB 0.662 33.129 32.500 -0.055 0.000 0.969 166 K HN 0.871 nan 8.250 nan 0.000 0.490 167 G N 1.686 110.421 108.800 -0.109 0.000 2.471 167 G HA2 -0.211 3.390 3.960 -0.599 0.000 0.219 167 G HA3 -0.211 3.390 3.960 -0.599 0.000 0.219 167 G C 1.055 175.890 174.900 -0.108 0.000 1.125 167 G CA 0.337 45.354 45.100 -0.138 0.000 0.775 167 G HN 0.542 nan 8.290 nan 0.000 0.548 168 N N 0.043 118.685 118.700 -0.096 0.000 2.149 168 N HA -0.165 4.216 4.740 -0.599 0.000 0.188 168 N C 1.677 177.083 175.510 -0.174 0.000 1.019 168 N CA 1.009 53.987 53.050 -0.119 0.000 0.857 168 N CB -0.512 37.911 38.487 -0.106 0.000 0.997 168 N HN 0.533 nan 8.380 nan 0.000 0.426 169 Y N 1.989 122.116 120.300 -0.289 0.000 2.069 169 Y HA -0.301 3.888 4.550 -0.601 0.000 0.278 169 Y C 2.236 177.955 175.900 -0.302 0.000 1.175 169 Y CA 1.754 59.638 58.100 -0.360 0.000 1.134 169 Y CB -0.368 37.850 38.460 -0.403 0.000 0.965 169 Y HN -0.157 nan 8.280 nan 0.000 0.498 170 V N 0.787 120.695 119.914 -0.011 0.000 2.307 170 V HA -0.300 3.461 4.120 -0.599 0.000 0.245 170 V C 2.339 178.357 176.094 -0.127 0.000 1.045 170 V CA 2.295 64.578 62.300 -0.028 0.000 1.024 170 V CB -0.725 31.101 31.823 0.005 0.000 0.651 170 V HN 0.358 nan 8.190 nan 0.000 0.449 171 R N -0.210 120.206 120.500 -0.140 0.000 2.105 171 R HA -0.124 3.857 4.340 -0.599 0.000 0.239 171 R C 2.239 178.394 176.300 -0.242 0.000 1.135 171 R CA 1.462 57.480 56.100 -0.136 0.000 0.967 171 R CB -0.613 29.621 30.300 -0.110 0.000 0.861 171 R HN 0.416 nan 8.270 nan 0.000 0.442 172 V N 0.916 120.586 119.914 -0.406 0.000 2.323 172 V HA -0.201 3.560 4.120 -0.599 0.000 0.244 172 V C 2.464 178.186 176.094 -0.621 0.000 1.041 172 V CA 1.907 63.776 62.300 -0.718 0.000 1.025 172 V CB -0.716 30.509 31.823 -0.996 0.000 0.656 172 V HN 0.402 nan 8.190 nan 0.000 0.451 173 A N -0.743 121.746 122.820 -0.551 0.000 1.908 173 A HA -0.317 3.643 4.320 -0.599 0.000 0.218 173 A C 2.141 179.590 177.584 -0.225 0.000 1.181 173 A CA 2.031 53.817 52.037 -0.418 0.000 0.627 173 A CB -0.582 18.160 19.000 -0.429 0.000 0.818 173 A HN 0.642 nan 8.150 nan 0.000 0.445 174 Q N -0.718 118.987 119.800 -0.158 0.000 2.234 174 Q HA -0.166 3.815 4.340 -0.599 0.000 0.206 174 Q C 2.118 178.085 176.000 -0.055 0.000 0.980 174 Q CA 1.840 57.599 55.803 -0.074 0.000 0.869 174 Q CB -0.494 28.220 28.738 -0.040 0.000 0.912 174 Q HN 0.925 nan 8.270 nan 0.000 0.436 175 T N -2.013 112.491 114.554 -0.082 0.000 3.085 175 T HA 0.069 4.060 4.350 -0.599 0.000 0.263 175 T C 0.797 175.535 174.700 0.062 0.000 1.127 175 T CA 0.089 62.192 62.100 0.004 0.000 1.103 175 T CB -0.025 68.875 68.868 0.053 0.000 0.921 175 T HN 0.035 nan 8.240 nan 0.000 0.510 176 I N 2.462 123.049 120.570 0.028 0.000 2.325 176 I HA 0.310 4.121 4.170 -0.599 0.000 0.291 176 I C 0.222 176.409 176.117 0.117 0.000 1.019 176 I CA -0.886 60.474 61.300 0.098 0.000 1.302 176 I CB 1.043 39.026 38.000 -0.028 0.000 1.401 176 I HN 0.018 nan 8.210 nan 0.000 0.485 177 R N 5.758 126.397 120.500 0.233 0.000 2.565 177 R HA 0.216 4.197 4.340 -0.599 0.000 0.286 177 R C 0.865 177.349 176.300 0.307 0.000 1.256 177 R CA -0.369 55.851 56.100 0.201 0.000 1.238 177 R CB 0.530 30.921 30.300 0.152 0.000 1.153 177 R HN 0.521 nan 8.270 nan 0.000 0.553 178 V N 1.920 121.942 119.914 0.180 0.000 2.324 178 V HA -0.300 3.461 4.120 -0.599 0.000 0.250 178 V C 1.624 177.844 176.094 0.210 0.000 1.060 178 V CA 1.905 64.273 62.300 0.113 0.000 1.042 178 V CB -0.301 31.490 31.823 -0.053 0.000 0.650 178 V HN 0.579 nan 8.190 nan 0.000 0.450 179 E N 0.219 120.548 120.200 0.214 0.000 2.160 179 E HA -0.202 3.789 4.350 -0.599 0.000 0.195 179 E C 1.878 178.553 176.600 0.124 0.000 0.991 179 E CA 1.347 57.855 56.400 0.180 0.000 0.810 179 E CB -0.453 29.333 29.700 0.143 0.000 0.742 179 E HN 0.603 nan 8.360 nan 0.000 0.466 180 D N -0.489 119.990 120.400 0.132 0.000 2.144 180 D HA -0.130 4.151 4.640 -0.599 0.000 0.199 180 D C 1.554 177.848 176.300 -0.010 0.000 0.984 180 D CA 0.880 54.885 54.000 0.009 0.000 0.834 180 D CB -0.255 40.475 40.800 -0.117 0.000 0.955 180 D HN 0.233 nan 8.370 nan 0.000 0.465 181 F N 0.292 120.248 119.950 0.009 0.000 2.234 181 F HA -0.086 4.083 4.527 -0.598 0.000 0.296 181 F C 2.477 178.305 175.800 0.046 0.000 1.089 181 F CA 0.238 58.256 58.000 0.031 0.000 1.343 181 F CB -0.427 38.578 39.000 0.009 0.000 1.040 181 F HN -0.185 nan 8.300 nan 0.000 0.498 182 V N 0.116 120.114 119.914 0.140 0.000 2.287 182 V HA -0.310 3.451 4.120 -0.599 0.000 0.248 182 V C 1.929 178.016 176.094 -0.013 0.000 1.053 182 V CA 2.129 64.335 62.300 -0.156 0.000 1.027 182 V CB -0.486 31.106 31.823 -0.385 0.000 0.646 182 V HN 0.255 nan 8.190 nan 0.000 0.447 183 D N -0.337 120.078 120.400 0.025 0.000 2.178 183 D HA -0.116 4.165 4.640 -0.599 0.000 0.201 183 D C 2.123 178.475 176.300 0.086 0.000 0.980 183 D CA 0.914 54.940 54.000 0.044 0.000 0.842 183 D CB -0.134 40.678 40.800 0.020 0.000 0.948 183 D HN 0.288 nan 8.370 nan 0.000 0.472 184 K N -0.322 120.144 120.400 0.109 0.000 2.426 184 K HA -0.027 3.934 4.320 -0.599 0.000 0.193 184 K C 0.054 176.770 176.600 0.193 0.000 1.028 184 K CA -0.122 56.229 56.287 0.107 0.000 1.047 184 K CB 0.008 32.535 32.500 0.045 0.000 0.821 184 K HN 0.232 nan 8.250 nan 0.000 0.513 185 Y N 1.539 121.943 120.300 0.174 0.000 2.478 185 Y HA 0.075 4.267 4.550 -0.597 0.000 0.329 185 Y C 0.763 176.798 175.900 0.225 0.000 0.967 185 Y CA -0.518 57.703 58.100 0.202 0.000 1.255 185 Y CB 0.820 39.438 38.460 0.264 0.000 1.103 185 Y HN 0.004 nan 8.280 nan 0.000 0.497 186 T N 0.515 114.906 114.554 -0.271 0.000 3.092 186 T HA 0.336 4.327 4.350 -0.599 0.000 0.258 186 T C 0.376 174.927 174.700 -0.247 0.000 1.031 186 T CA -0.292 61.724 62.100 -0.140 0.000 0.925 186 T CB -0.047 68.781 68.868 -0.067 0.000 1.036 186 T HN 0.387 nan 8.240 nan 0.000 0.544 187 K N 1.740 121.778 120.400 -0.602 0.000 2.155 187 K HA 0.429 4.390 4.320 -0.599 0.000 0.237 187 K C -2.815 173.744 176.600 -0.070 0.000 1.040 187 K CA -2.296 53.769 56.287 -0.370 0.000 0.912 187 K CB -0.017 32.193 32.500 -0.484 0.000 1.137 187 K HN 0.011 nan 8.250 nan 0.000 0.498 188 P HA 0.037 nan 4.420 nan 0.000 0.271 188 P C -1.232 176.299 177.300 0.386 0.000 1.220 188 P CA -0.041 63.216 63.100 0.262 0.000 0.768 188 P CB 0.661 32.535 31.700 0.291 0.000 0.848 189 V N 4.612 124.627 119.914 0.168 0.000 2.604 189 V HA 0.402 4.163 4.120 -0.599 0.000 0.305 189 V C -0.340 175.568 176.094 -0.310 0.000 1.043 189 V CA -0.713 61.536 62.300 -0.085 0.000 0.888 189 V CB 1.978 33.517 31.823 -0.473 0.000 0.995 189 V HN 0.305 nan 8.190 nan 0.000 0.429 190 L N 5.924 126.760 121.223 -0.645 0.000 2.318 190 L HA 0.634 4.615 4.340 -0.599 0.000 0.277 190 L C -0.602 176.071 176.870 -0.328 0.000 1.008 190 L CA 0.222 54.623 54.840 -0.733 0.000 0.846 190 L CB 0.812 42.071 42.059 -1.334 0.000 1.220 190 L HN 0.543 nan 8.230 nan 0.000 0.423 191 I N 5.400 125.876 120.570 -0.157 0.000 2.385 191 I HA 0.452 4.262 4.170 -0.599 0.000 0.294 191 I C -0.589 175.539 176.117 0.018 0.000 0.988 191 I CA -0.744 60.542 61.300 -0.023 0.000 1.265 191 I CB 1.665 39.715 38.000 0.084 0.000 1.388 191 I HN 0.268 nan 8.210 nan 0.000 0.480 192 V N 5.433 125.384 119.914 0.060 0.000 2.540 192 V HA 0.460 4.220 4.120 -0.599 0.000 0.302 192 V C -0.890 175.349 176.094 0.242 0.000 1.035 192 V CA -0.645 61.718 62.300 0.105 0.000 0.873 192 V CB 1.707 33.529 31.823 -0.003 0.000 0.992 192 V HN 0.711 nan 8.190 nan 0.000 0.428 193 H N 1.536 120.755 119.070 0.247 0.000 3.026 193 H HA 0.573 4.770 4.556 -0.597 0.000 0.352 193 H C 0.100 175.667 175.328 0.399 0.000 1.090 193 H CA -0.317 55.947 56.048 0.359 0.000 1.268 193 H CB 1.777 31.733 29.762 0.323 0.000 1.816 193 H HN 0.930 nan 8.280 nan 0.000 0.518 194 G N 1.608 110.772 108.800 0.607 0.000 2.390 194 G HA2 0.087 3.688 3.960 -0.599 0.000 0.270 194 G HA3 0.087 3.688 3.960 -0.599 0.000 0.270 194 G C 0.390 175.486 174.900 0.327 0.000 1.211 194 G CA -0.280 45.067 45.100 0.412 0.000 0.842 194 G HN 0.825 nan 8.290 nan 0.000 0.519 195 D N 0.740 121.154 120.400 0.023 0.000 2.336 195 D HA -0.022 4.259 4.640 -0.599 0.000 0.229 195 D C 0.798 177.048 176.300 -0.082 0.000 1.061 195 D CA 0.277 54.107 54.000 -0.283 0.000 0.875 195 D CB 0.501 40.858 40.800 -0.740 0.000 0.904 195 D HN 0.208 nan 8.370 nan 0.000 0.525 196 Q N 0.594 120.421 119.800 0.045 0.000 2.182 196 Q HA 0.151 4.132 4.340 -0.599 0.000 0.305 196 Q C -0.567 175.485 176.000 0.087 0.000 0.880 196 Q CA -0.339 55.498 55.803 0.057 0.000 1.131 196 Q CB 0.162 28.937 28.738 0.061 0.000 1.237 196 Q HN 0.250 nan 8.270 nan 0.000 0.447 197 D N 1.709 122.202 120.400 0.154 0.000 2.349 197 D HA -0.035 4.246 4.640 -0.599 0.000 0.266 197 D C 0.865 177.217 176.300 0.086 0.000 1.293 197 D CA 0.195 54.301 54.000 0.176 0.000 0.926 197 D CB 0.876 41.904 40.800 0.379 0.000 1.090 197 D HN 0.287 nan 8.370 nan 0.000 0.502 198 E N 2.890 123.104 120.200 0.022 0.000 2.171 198 E HA -0.216 3.775 4.350 -0.599 0.000 0.197 198 E C 1.299 177.849 176.600 -0.084 0.000 0.997 198 E CA 1.323 57.702 56.400 -0.034 0.000 0.810 198 E CB 0.014 29.680 29.700 -0.057 0.000 0.738 198 E HN 0.393 nan 8.360 nan 0.000 0.467 199 A N 0.699 123.416 122.820 -0.173 0.000 2.055 199 A HA 0.287 4.248 4.320 -0.599 0.000 0.205 199 A C 0.646 178.120 177.584 -0.185 0.000 1.235 199 A CA 0.005 51.886 52.037 -0.260 0.000 0.822 199 A CB 0.993 19.662 19.000 -0.552 0.000 0.903 199 A HN 0.073 nan 8.150 nan 0.000 0.473 200 V N 1.525 121.367 119.914 -0.121 0.000 2.532 200 V HA 0.318 4.079 4.120 -0.599 0.000 0.294 200 V C -3.019 173.194 176.094 0.198 0.000 1.036 200 V CA -1.769 60.558 62.300 0.045 0.000 0.876 200 V CB 1.779 33.648 31.823 0.077 0.000 1.012 200 V HN 0.120 nan 8.190 nan 0.000 0.432 201 P HA 0.047 nan 4.420 nan 0.000 0.266 201 P C 0.470 177.716 177.300 -0.090 0.000 1.215 201 P CA 0.140 63.275 63.100 0.058 0.000 0.763 201 P CB 0.304 32.017 31.700 0.021 0.000 0.806 202 Y N 4.452 124.554 120.300 -0.329 0.000 2.096 202 Y HA -0.351 3.840 4.550 -0.599 0.000 0.278 202 Y C 2.076 177.750 175.900 -0.377 0.000 1.192 202 Y CA 2.144 59.845 58.100 -0.665 0.000 1.143 202 Y CB -0.351 37.951 38.460 -0.264 0.000 0.963 202 Y HN 0.300 nan 8.280 nan 0.000 0.505 203 E N 0.275 120.304 120.200 -0.284 0.000 2.204 203 E HA -0.132 3.859 4.350 -0.599 0.000 0.195 203 E C 2.249 178.673 176.600 -0.294 0.000 0.990 203 E CA 1.126 57.351 56.400 -0.292 0.000 0.821 203 E CB -0.544 29.110 29.700 -0.077 0.000 0.750 203 E HN 0.583 nan 8.360 nan 0.000 0.477 204 A N -0.285 122.404 122.820 -0.219 0.000 1.902 204 A HA -0.180 3.781 4.320 -0.599 0.000 0.217 204 A C 2.368 179.895 177.584 -0.096 0.000 1.181 204 A CA 1.871 53.809 52.037 -0.165 0.000 0.623 204 A CB -0.621 18.386 19.000 0.013 0.000 0.818 204 A HN 0.242 nan 8.150 nan 0.000 0.443 205 S N -0.474 115.179 115.700 -0.079 0.000 2.402 205 S HA -0.096 4.014 4.470 -0.599 0.000 0.229 205 S C 1.858 176.412 174.600 -0.077 0.000 1.021 205 S CA 1.229 59.458 58.200 0.048 0.000 0.974 205 S CB -0.381 62.874 63.200 0.092 0.000 0.800 205 S HN 0.373 nan 8.310 nan 0.000 0.484 206 V N 2.095 121.827 119.914 -0.304 0.000 2.295 206 V HA -0.231 3.530 4.120 -0.599 0.000 0.246 206 V C 2.681 178.699 176.094 -0.127 0.000 1.049 206 V CA 1.821 63.988 62.300 -0.221 0.000 1.024 206 V CB -1.295 30.363 31.823 -0.274 0.000 0.648 206 V HN 0.544 nan 8.190 nan 0.000 0.447 207 A N -0.290 122.407 122.820 -0.206 0.000 1.877 207 A HA -0.178 3.783 4.320 -0.599 0.000 0.216 207 A C 2.027 179.481 177.584 -0.217 0.000 1.186 207 A CA 1.894 53.780 52.037 -0.252 0.000 0.620 207 A CB -0.755 18.003 19.000 -0.403 0.000 0.822 207 A HN 0.449 nan 8.150 nan 0.000 0.443 208 F N 1.414 121.345 119.950 -0.031 0.000 2.171 208 F HA -0.178 3.991 4.527 -0.597 0.000 0.300 208 F C 2.970 178.818 175.800 0.080 0.000 1.090 208 F CA 1.480 59.467 58.000 -0.021 0.000 1.293 208 F CB -0.760 38.250 39.000 0.016 0.000 1.013 208 F HN 0.362 nan 8.300 nan 0.000 0.486 209 S N -0.483 115.386 115.700 0.281 0.000 2.419 209 S HA -0.151 3.960 4.470 -0.599 0.000 0.233 209 S C 1.899 176.620 174.600 0.203 0.000 1.016 209 S CA 0.839 59.202 58.200 0.271 0.000 0.974 209 S CB -0.268 63.024 63.200 0.152 0.000 0.786 209 S HN 0.210 nan 8.310 nan 0.000 0.492 210 K N 1.147 121.613 120.400 0.110 0.000 2.186 210 K HA 0.145 4.105 4.320 -0.599 0.000 0.202 210 K C 2.304 178.952 176.600 0.079 0.000 1.052 210 K CA 0.790 57.122 56.287 0.076 0.000 0.965 210 K CB -0.610 31.902 32.500 0.020 0.000 0.746 210 K HN 0.597 nan 8.250 nan 0.000 0.457 211 Q N -0.185 119.652 119.800 0.061 0.000 2.079 211 Q HA -0.099 3.882 4.340 -0.599 0.000 0.200 211 Q C -0.097 175.944 176.000 0.069 0.000 0.974 211 Q CA 0.876 56.698 55.803 0.031 0.000 0.840 211 Q CB 0.039 28.772 28.738 -0.008 0.000 0.898 211 Q HN 0.128 nan 8.270 nan 0.000 0.430 212 Y N 0.525 120.907 120.300 0.137 0.000 2.702 212 Y HA -0.165 4.026 4.550 -0.599 0.000 0.336 212 Y C 1.425 177.381 175.900 0.095 0.000 1.235 212 Y CA 0.677 58.856 58.100 0.131 0.000 1.492 212 Y CB 0.687 39.237 38.460 0.151 0.000 1.308 212 Y HN -0.156 nan 8.280 nan 0.000 0.589 213 K N 1.893 122.463 120.400 0.283 0.000 2.209 213 K HA -0.136 3.824 4.320 -0.599 0.000 0.204 213 K C 0.270 176.954 176.600 0.140 0.000 1.048 213 K CA 1.861 58.243 56.287 0.159 0.000 0.940 213 K CB -0.447 32.118 32.500 0.107 0.000 0.729 213 K HN 0.774 nan 8.250 nan 0.000 0.451 214 N N -0.036 118.761 118.700 0.162 0.000 2.716 214 N HA 0.188 4.569 4.740 -0.599 0.000 0.245 214 N C -2.089 173.479 175.510 0.098 0.000 1.495 214 N CA -0.339 52.778 53.050 0.113 0.000 0.759 214 N CB 0.490 39.025 38.487 0.080 0.000 1.261 214 N HN 0.319 nan 8.380 nan 0.000 0.515 215 C N 2.281 121.646 119.300 0.108 0.000 2.482 215 C HA 0.666 4.767 4.460 -0.599 0.000 0.317 215 C C -0.485 174.542 174.990 0.063 0.000 1.197 215 C CA -0.755 58.295 59.018 0.053 0.000 1.432 215 C CB 0.518 28.313 27.740 0.091 0.000 2.062 215 C HN 0.617 nan 8.230 nan 0.000 0.471 216 K N 4.354 124.762 120.400 0.013 0.000 2.206 216 K HA 0.716 4.677 4.320 -0.599 0.000 0.264 216 K C -1.282 175.311 176.600 -0.012 0.000 0.967 216 K CA -0.576 55.722 56.287 0.019 0.000 0.844 216 K CB 1.293 33.809 32.500 0.027 0.000 1.099 216 K HN 0.687 nan 8.250 nan 0.000 0.441 217 L N 5.033 126.276 121.223 0.033 0.000 2.296 217 L HA 0.451 4.432 4.340 -0.599 0.000 0.286 217 L C -1.567 175.343 176.870 0.067 0.000 1.023 217 L CA -0.423 54.448 54.840 0.052 0.000 0.812 217 L CB 1.770 43.871 42.059 0.070 0.000 1.223 217 L HN 0.421 nan 8.230 nan 0.000 0.421 218 V N 4.352 124.309 119.914 0.071 0.000 2.378 218 V HA 0.421 4.182 4.120 -0.599 0.000 0.288 218 V C 0.113 176.298 176.094 0.152 0.000 1.016 218 V CA -0.482 61.867 62.300 0.082 0.000 0.840 218 V CB 1.639 33.481 31.823 0.032 0.000 0.994 218 V HN 0.883 nan 8.190 nan 0.000 0.431 219 T N 6.484 121.148 114.554 0.184 0.000 2.869 219 T HA 0.422 4.413 4.350 -0.599 0.000 0.295 219 T C -0.025 174.759 174.700 0.140 0.000 0.987 219 T CA -0.134 62.108 62.100 0.237 0.000 1.109 219 T CB 0.561 69.551 68.868 0.204 0.000 0.932 219 T HN 0.287 nan 8.240 nan 0.000 0.518 220 I N 5.389 126.059 120.570 0.166 0.000 2.337 220 I HA 0.307 4.118 4.170 -0.599 0.000 0.285 220 I C -2.396 173.797 176.117 0.127 0.000 1.041 220 I CA -3.898 57.484 61.300 0.137 0.000 1.199 220 I CB 0.281 38.394 38.000 0.188 0.000 1.370 220 I HN 0.285 nan 8.210 nan 0.000 0.470 221 P HA 0.303 nan 4.420 nan 0.000 0.276 221 P C 0.970 178.353 177.300 0.140 0.000 1.235 221 P CA 0.365 63.491 63.100 0.043 0.000 0.772 221 P CB 0.948 32.648 31.700 -0.001 0.000 0.871 222 G N 1.613 110.482 108.800 0.114 0.000 2.199 222 G HA2 -0.199 3.402 3.960 -0.599 0.000 0.254 222 G HA3 -0.199 3.402 3.960 -0.599 0.000 0.254 222 G C 0.169 175.206 174.900 0.229 0.000 0.982 222 G CA -0.095 45.107 45.100 0.170 0.000 0.632 222 G HN 0.553 nan 8.290 nan 0.000 0.529 223 D N 0.765 121.294 120.400 0.216 0.000 2.332 223 D HA 0.654 4.935 4.640 -0.599 0.000 0.252 223 D C 1.334 177.692 176.300 0.096 0.000 1.050 223 D CA 0.646 54.752 54.000 0.177 0.000 0.970 223 D CB 1.275 42.231 40.800 0.259 0.000 1.141 223 D HN 0.357 nan 8.370 nan 0.000 0.485 224 T N -1.297 113.231 114.554 -0.042 0.000 2.852 224 T HA 0.139 4.130 4.350 -0.599 0.000 0.281 224 T C 1.308 175.953 174.700 -0.092 0.000 0.993 224 T CA -0.046 62.009 62.100 -0.075 0.000 0.933 224 T CB 0.738 69.478 68.868 -0.212 0.000 1.187 224 T HN 0.382 nan 8.240 nan 0.000 0.559 225 H N -0.418 118.529 119.070 -0.204 0.000 2.352 225 H HA 0.019 4.216 4.556 -0.598 0.000 0.299 225 H C 1.559 176.555 175.328 -0.553 0.000 1.097 225 H CA 1.432 57.320 56.048 -0.266 0.000 1.311 225 H CB -0.737 28.945 29.762 -0.134 0.000 1.377 225 H HN 0.628 nan 8.280 nan 0.000 0.504 226 C N 0.397 119.346 119.300 -0.586 0.000 2.688 226 C HA 0.159 4.260 4.460 -0.599 0.000 0.297 226 C C -0.583 174.040 174.990 -0.611 0.000 1.308 226 C CA -0.371 58.108 59.018 -0.897 0.000 1.726 226 C CB -2.208 25.190 27.740 -0.570 0.000 1.982 226 C HN 0.658 nan 8.230 nan 0.000 0.604 227 Y N 0.113 120.296 120.300 -0.196 0.000 3.125 227 Y HA -0.213 3.977 4.550 -0.600 0.000 0.200 227 Y C 0.889 176.685 175.900 -0.174 0.000 1.373 227 Y CA 0.344 58.359 58.100 -0.142 0.000 1.180 227 Y CB -2.727 35.686 38.460 -0.078 0.000 1.381 227 Y HN 0.378 nan 8.280 nan 0.000 0.501 228 D N -0.709 119.558 120.400 -0.222 0.000 2.178 228 D HA -0.111 4.170 4.640 -0.599 0.000 0.202 228 D C 1.643 177.856 176.300 -0.145 0.000 0.974 228 D CA 2.069 55.930 54.000 -0.232 0.000 0.841 228 D CB -0.051 40.529 40.800 -0.368 0.000 0.953 228 D HN 0.827 nan 8.370 nan 0.000 0.478 229 H N -1.880 117.118 119.070 -0.121 0.000 2.506 229 H HA 0.163 4.360 4.556 -0.598 0.000 0.289 229 H C 0.476 175.524 175.328 -0.465 0.000 1.009 229 H CA 0.383 56.215 56.048 -0.360 0.000 1.303 229 H CB 0.647 30.060 29.762 -0.583 0.000 1.453 229 H HN 0.092 nan 8.280 nan 0.000 0.526 230 H N 0.386 119.559 119.070 0.171 0.000 2.676 230 H HA 0.055 4.252 4.556 -0.599 0.000 0.238 230 H C 0.941 176.300 175.328 0.051 0.000 1.276 230 H CA -0.240 55.870 56.048 0.103 0.000 0.983 230 H CB 0.647 30.467 29.762 0.096 0.000 2.000 230 H HN 0.171 nan 8.280 nan 0.000 0.584 231 L N 1.385 122.691 121.223 0.138 0.000 2.081 231 L HA -0.159 3.822 4.340 -0.599 0.000 0.212 231 L C 2.322 179.202 176.870 0.017 0.000 1.080 231 L CA 2.034 56.914 54.840 0.066 0.000 0.754 231 L CB -0.240 41.874 42.059 0.092 0.000 0.893 231 L HN 0.416 nan 8.230 nan 0.000 0.433 232 E N -1.079 119.154 120.200 0.056 0.000 2.160 232 E HA -0.254 3.737 4.350 -0.599 0.000 0.195 232 E C 2.036 178.641 176.600 0.007 0.000 0.991 232 E CA 1.080 57.499 56.400 0.031 0.000 0.810 232 E CB -0.073 29.655 29.700 0.048 0.000 0.742 232 E HN 0.433 nan 8.360 nan 0.000 0.466 233 L N 0.300 121.532 121.223 0.014 0.000 2.141 233 L HA -0.114 3.867 4.340 -0.599 0.000 0.209 233 L C 2.343 179.175 176.870 -0.064 0.000 1.094 233 L CA 0.892 55.720 54.840 -0.020 0.000 0.763 233 L CB -0.595 41.455 42.059 -0.014 0.000 0.908 233 L HN 0.094 nan 8.230 nan 0.000 0.437 234 V N -0.559 119.276 119.914 -0.131 0.000 2.295 234 V HA -0.283 3.478 4.120 -0.599 0.000 0.246 234 V C 2.599 178.618 176.094 -0.125 0.000 1.049 234 V CA 2.103 64.264 62.300 -0.231 0.000 1.024 234 V CB -1.222 30.290 31.823 -0.519 0.000 0.648 234 V HN 0.654 nan 8.190 nan 0.000 0.447 235 T N -2.582 111.922 114.554 -0.083 0.000 2.867 235 T HA -0.166 3.824 4.350 -0.599 0.000 0.268 235 T C 1.781 176.468 174.700 -0.022 0.000 1.057 235 T CA 1.233 63.308 62.100 -0.042 0.000 1.136 235 T CB -0.246 68.606 68.868 -0.026 0.000 0.874 235 T HN 0.339 nan 8.240 nan 0.000 0.466 236 E N 1.565 121.752 120.200 -0.020 0.000 2.072 236 E HA 0.091 4.082 4.350 -0.599 0.000 0.191 236 E C 2.592 179.195 176.600 0.005 0.000 0.985 236 E CA 1.223 57.620 56.400 -0.006 0.000 0.801 236 E CB -0.675 29.022 29.700 -0.006 0.000 0.750 236 E HN 0.650 nan 8.360 nan 0.000 0.452 237 A N 0.735 123.550 122.820 -0.008 0.000 1.883 237 A HA -0.165 3.796 4.320 -0.599 0.000 0.217 237 A C 2.605 180.213 177.584 0.039 0.000 1.186 237 A CA 1.724 53.765 52.037 0.007 0.000 0.624 237 A CB -0.797 18.188 19.000 -0.026 0.000 0.822 237 A HN 0.152 nan 8.150 nan 0.000 0.444 238 V N 0.179 120.103 119.914 0.016 0.000 2.295 238 V HA -0.306 3.455 4.120 -0.599 0.000 0.246 238 V C 2.511 178.656 176.094 0.084 0.000 1.049 238 V CA 2.492 64.824 62.300 0.054 0.000 1.024 238 V CB -0.745 31.085 31.823 0.013 0.000 0.648 238 V HN 0.704 nan 8.190 nan 0.000 0.447 239 K N 0.197 120.619 120.400 0.038 0.000 2.015 239 K HA -0.291 3.670 4.320 -0.599 0.000 0.216 239 K C 2.134 178.754 176.600 0.034 0.000 1.052 239 K CA 2.474 58.774 56.287 0.021 0.000 0.937 239 K CB -0.233 32.272 32.500 0.009 0.000 0.719 239 K HN 0.595 nan 8.250 nan 0.000 0.446 240 E N -0.677 119.557 120.200 0.057 0.000 2.106 240 E HA -0.178 3.812 4.350 -0.599 0.000 0.192 240 E C 1.900 178.554 176.600 0.090 0.000 0.984 240 E CA 1.048 57.483 56.400 0.059 0.000 0.806 240 E CB -0.183 29.555 29.700 0.063 0.000 0.750 240 E HN 0.328 nan 8.360 nan 0.000 0.458 241 F N 1.180 121.121 119.950 -0.016 0.000 2.134 241 F HA -0.192 3.975 4.527 -0.600 0.000 0.299 241 F C 2.100 177.886 175.800 -0.023 0.000 1.097 241 F CA 1.262 59.257 58.000 -0.008 0.000 1.264 241 F CB 0.042 39.039 39.000 -0.004 0.000 1.001 241 F HN -0.054 nan 8.300 nan 0.000 0.479 242 M N -0.160 119.412 119.600 -0.047 0.000 2.200 242 M HA -0.101 4.020 4.480 -0.599 0.000 0.265 242 M C 2.343 178.529 176.300 -0.190 0.000 1.066 242 M CA 1.291 56.464 55.300 -0.211 0.000 1.127 242 M CB -1.291 31.220 32.600 -0.148 0.000 1.379 242 M HN 0.247 nan 8.290 nan 0.000 0.420 243 L N -0.315 120.846 121.223 -0.104 0.000 2.017 243 L HA -0.224 3.757 4.340 -0.599 0.000 0.208 243 L C 2.444 179.262 176.870 -0.087 0.000 1.073 243 L CA 1.435 56.231 54.840 -0.074 0.000 0.745 243 L CB -0.690 41.347 42.059 -0.038 0.000 0.894 243 L HN 0.371 nan 8.230 nan 0.000 0.432 244 E N -0.479 119.657 120.200 -0.106 0.000 2.160 244 E HA -0.253 3.738 4.350 -0.599 0.000 0.195 244 E C 2.184 178.689 176.600 -0.159 0.000 0.991 244 E CA 1.012 57.343 56.400 -0.115 0.000 0.810 244 E CB 0.218 29.855 29.700 -0.104 0.000 0.742 244 E HN 0.407 nan 8.360 nan 0.000 0.466 245 Q N 0.119 119.770 119.800 -0.249 0.000 2.137 245 Q HA -0.012 3.969 4.340 -0.599 0.000 0.198 245 Q C 2.278 178.260 176.000 -0.030 0.000 0.960 245 Q CA 0.726 56.422 55.803 -0.180 0.000 0.847 245 Q CB -0.148 28.460 28.738 -0.217 0.000 0.915 245 Q HN 0.426 nan 8.270 nan 0.000 0.448 246 I N 0.766 121.310 120.570 -0.043 0.000 2.335 246 I HA -0.259 3.552 4.170 -0.599 0.000 0.251 246 I C 1.939 178.056 176.117 -0.000 0.000 1.129 246 I CA 1.202 62.505 61.300 0.005 0.000 1.402 246 I CB -0.260 37.726 38.000 -0.024 0.000 1.069 246 I HN 0.037 nan 8.210 nan 0.000 0.424 247 A N 0.192 122.999 122.820 -0.023 0.000 2.167 247 A HA -0.023 3.938 4.320 -0.599 0.000 0.214 247 A C 1.286 178.863 177.584 -0.012 0.000 1.151 247 A CA 0.487 52.514 52.037 -0.016 0.000 0.735 247 A CB -0.248 18.738 19.000 -0.022 0.000 0.802 247 A HN 0.260 nan 8.150 nan 0.000 0.467 248 K N 0.000 120.392 120.400 -0.014 0.000 2.780 248 K HA 0.000 3.961 4.320 -0.599 0.000 0.191 248 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 248 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543