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 2x5q_1_A DATA FIRST_RESID 7 DATA SEQUENCE WEEQVFLPIT NSISSEDNNQ IKIGSSVSIE YNQNGQHVSQ IDDKGLHNIL DATA SEQUENCE VLTGYAIDES TGELVPTFDP CDYVKGILIS GKILKGNHFK IIGIPSNKLY DATA SEQUENCE IIRKKDVHGN ITFSLPIKXX XXXXXQVDLR DKVTSFVSLD RDVAKTIVDN DATA SEQUENCE VLAKIYAKIY NSLNKEQKDK LYRDVEEIFN YYSIKSLKSN 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 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.527 176.519 0.013 0.000 1.175 7 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 7 W CB 0.000 29.444 29.460 -0.027 0.000 1.126 8 E N 1.857 122.237 120.200 0.301 0.000 2.436 8 E HA 0.000 4.351 4.350 0.001 0.000 0.262 8 E C 0.075 176.800 176.600 0.209 0.000 1.063 8 E CA 0.144 56.664 56.400 0.200 0.000 0.944 8 E CB 0.578 30.373 29.700 0.159 0.000 0.950 8 E HN 0.285 nan 8.360 nan 0.000 0.444 9 E N 2.115 122.400 120.200 0.142 0.000 2.452 9 E HA -0.086 4.265 4.350 0.001 0.000 0.261 9 E C -0.142 176.540 176.600 0.137 0.000 0.987 9 E CA 0.338 56.814 56.400 0.127 0.000 0.926 9 E CB 0.503 30.252 29.700 0.082 0.000 0.934 9 E HN 0.262 nan 8.360 nan 0.000 0.452 10 Q N 1.003 120.896 119.800 0.154 0.000 2.297 10 Q HA 0.545 4.886 4.340 0.001 0.000 0.269 10 Q C -0.804 175.309 176.000 0.189 0.000 1.051 10 Q CA -0.816 55.080 55.803 0.154 0.000 0.869 10 Q CB 2.414 31.211 28.738 0.097 0.000 1.346 10 Q HN 0.338 nan 8.270 nan 0.000 0.457 11 V N 1.569 121.582 119.914 0.164 0.000 2.656 11 V HA 0.439 4.559 4.120 0.001 0.000 0.307 11 V C -1.385 174.835 176.094 0.210 0.000 1.051 11 V CA -0.804 61.606 62.300 0.184 0.000 0.893 11 V CB 1.505 33.389 31.823 0.102 0.000 0.999 11 V HN 0.685 nan 8.190 nan 0.000 0.426 12 F N 7.161 127.191 119.950 0.132 0.000 2.471 12 F HA 0.440 4.968 4.527 0.002 0.000 0.365 12 F C -0.236 175.568 175.800 0.006 0.000 1.095 12 F CA -0.208 57.832 58.000 0.067 0.000 1.174 12 F CB 0.776 39.855 39.000 0.132 0.000 1.105 12 F HN 0.517 nan 8.300 nan 0.000 0.535 13 L N 9.869 130.779 121.223 -0.521 0.000 2.272 13 L HA 0.497 4.838 4.340 0.001 0.000 0.284 13 L C -2.463 173.883 176.870 -0.873 0.000 1.045 13 L CA -2.204 52.328 54.840 -0.514 0.000 0.842 13 L CB 0.677 42.529 42.059 -0.346 0.000 1.224 13 L HN 0.429 nan 8.230 nan 0.000 0.430 14 P HA 0.054 nan 4.420 nan 0.000 0.267 14 P C -0.759 176.225 177.300 -0.527 0.000 1.205 14 P CA 0.016 62.732 63.100 -0.640 0.000 0.765 14 P CB 0.446 31.977 31.700 -0.282 0.000 0.828 15 I N 3.790 124.023 120.570 -0.562 0.000 2.287 15 I HA 0.216 4.387 4.170 0.001 0.000 0.290 15 I C 1.036 176.826 176.117 -0.544 0.000 1.069 15 I CA 0.094 61.017 61.300 -0.628 0.000 1.237 15 I CB -0.004 37.280 38.000 -1.193 0.000 1.418 15 I HN 0.363 nan 8.210 nan 0.000 0.481 16 T N 1.682 115.933 114.554 -0.506 0.000 2.858 16 T HA 0.375 4.726 4.350 0.001 0.000 0.285 16 T C 0.903 175.489 174.700 -0.190 0.000 1.052 16 T CA -0.748 61.000 62.100 -0.586 0.000 1.009 16 T CB 1.738 70.230 68.868 -0.626 0.000 1.241 16 T HN 0.371 nan 8.240 nan 0.000 0.542 17 N N 0.282 118.991 118.700 0.016 0.000 2.573 17 N HA 0.001 4.742 4.740 0.001 0.000 0.187 17 N C 1.090 176.593 175.510 -0.012 0.000 1.107 17 N CA 0.578 53.650 53.050 0.036 0.000 0.918 17 N CB -0.118 38.425 38.487 0.093 0.000 0.966 17 N HN 0.549 nan 8.380 nan 0.000 0.448 18 S N 0.337 116.010 115.700 -0.045 0.000 2.539 18 S HA 0.203 4.674 4.470 0.001 0.000 0.221 18 S C 0.956 175.516 174.600 -0.066 0.000 0.987 18 S CA -0.549 57.626 58.200 -0.042 0.000 0.929 18 S CB 0.539 63.724 63.200 -0.024 0.000 0.832 18 S HN 0.341 nan 8.310 nan 0.000 0.492 19 I N 1.391 121.899 120.570 -0.104 0.000 2.779 19 I HA 0.566 4.737 4.170 0.001 0.000 0.285 19 I C -0.141 175.924 176.117 -0.087 0.000 1.134 19 I CA -0.274 60.959 61.300 -0.112 0.000 1.398 19 I CB 1.016 38.915 38.000 -0.167 0.000 1.404 19 I HN 0.107 nan 8.210 nan 0.000 0.587 20 S N 2.999 118.655 115.700 -0.074 0.000 2.541 20 S HA 0.393 4.864 4.470 0.001 0.000 0.271 20 S C -0.518 174.052 174.600 -0.049 0.000 1.133 20 S CA -0.772 57.394 58.200 -0.057 0.000 0.876 20 S CB 1.376 64.552 63.200 -0.040 0.000 1.105 20 S HN 0.956 nan 8.310 nan 0.000 0.470 21 S N 0.898 116.572 115.700 -0.043 0.000 2.549 21 S HA 0.340 4.811 4.470 0.001 0.000 0.279 21 S C -0.243 174.349 174.600 -0.013 0.000 1.321 21 S CA -0.038 58.149 58.200 -0.021 0.000 1.054 21 S CB 0.024 63.212 63.200 -0.020 0.000 0.899 21 S HN 0.732 nan 8.310 nan 0.000 0.497 22 E N 1.925 122.123 120.200 -0.004 0.000 2.299 22 E HA 0.285 4.636 4.350 0.001 0.000 0.265 22 E C -1.176 175.417 176.600 -0.012 0.000 0.911 22 E CA -0.999 55.394 56.400 -0.011 0.000 0.789 22 E CB 0.974 30.664 29.700 -0.016 0.000 1.246 22 E HN 0.652 nan 8.360 nan 0.000 0.427 23 D N 2.338 122.728 120.400 -0.017 0.000 2.525 23 D HA -0.009 4.632 4.640 0.001 0.000 0.235 23 D C -0.727 175.551 176.300 -0.037 0.000 1.137 23 D CA 0.918 54.906 54.000 -0.021 0.000 0.868 23 D CB 0.087 40.875 40.800 -0.020 0.000 1.180 23 D HN 0.296 nan 8.370 nan 0.000 0.465 24 N N 2.985 121.660 118.700 -0.042 0.000 2.471 24 N HA -0.205 4.536 4.740 0.001 0.000 0.286 24 N C -0.222 175.203 175.510 -0.142 0.000 1.327 24 N CA 0.634 53.638 53.050 -0.076 0.000 0.657 24 N CB -1.170 37.276 38.487 -0.069 0.000 0.901 24 N HN 0.788 nan 8.380 nan 0.000 0.531 25 N N -1.257 117.324 118.700 -0.198 0.000 2.686 25 N HA -0.322 4.418 4.740 0.001 0.000 0.249 25 N C -0.979 174.263 175.510 -0.447 0.000 1.082 25 N CA 1.583 54.296 53.050 -0.563 0.000 0.725 25 N CB -1.199 36.771 38.487 -0.862 0.000 1.009 25 N HN 0.843 nan 8.380 nan 0.000 0.545 26 Q N -0.364 119.369 119.800 -0.111 0.000 2.365 26 Q HA 0.723 5.064 4.340 0.001 0.000 0.269 26 Q C -0.381 175.645 176.000 0.043 0.000 1.061 26 Q CA -0.756 55.028 55.803 -0.032 0.000 0.816 26 Q CB 1.840 30.547 28.738 -0.051 0.000 1.325 26 Q HN 0.347 nan 8.270 nan 0.000 0.446 27 I N 1.896 122.491 120.570 0.041 0.000 2.410 27 I HA 0.282 4.453 4.170 0.001 0.000 0.286 27 I C -0.467 175.636 176.117 -0.024 0.000 1.009 27 I CA -0.654 60.648 61.300 0.003 0.000 1.111 27 I CB 1.651 39.639 38.000 -0.019 0.000 1.262 27 I HN 0.338 nan 8.210 nan 0.000 0.443 28 K N 6.420 126.801 120.400 -0.031 0.000 2.349 28 K HA 0.330 4.650 4.320 0.001 0.000 0.289 28 K C 0.499 177.067 176.600 -0.052 0.000 1.064 28 K CA -0.067 56.200 56.287 -0.034 0.000 0.947 28 K CB 0.732 33.215 32.500 -0.028 0.000 1.007 28 K HN 0.641 nan 8.250 nan 0.000 0.478 29 I N 2.525 123.065 120.570 -0.051 0.000 2.494 29 I HA 0.110 4.281 4.170 0.001 0.000 0.250 29 I C 1.254 177.339 176.117 -0.054 0.000 1.112 29 I CA 0.552 61.809 61.300 -0.071 0.000 1.438 29 I CB 0.209 38.169 38.000 -0.065 0.000 1.111 29 I HN 0.816 nan 8.210 nan 0.000 0.431 30 G N -0.380 108.402 108.800 -0.029 0.000 2.570 30 G HA2 0.190 4.151 3.960 0.001 0.000 0.310 30 G HA3 0.190 4.151 3.960 0.001 0.000 0.310 30 G C 0.450 175.346 174.900 -0.007 0.000 1.266 30 G CA 0.361 45.451 45.100 -0.017 0.000 0.825 30 G HN 0.046 nan 8.290 nan 0.000 0.483 31 S N -0.728 114.972 115.700 0.000 0.000 2.400 31 S HA -0.063 4.408 4.470 0.001 0.000 0.232 31 S C 1.811 176.416 174.600 0.008 0.000 1.025 31 S CA 2.318 60.520 58.200 0.004 0.000 0.993 31 S CB -0.168 63.036 63.200 0.007 0.000 0.808 31 S HN 0.491 nan 8.310 nan 0.000 0.478 32 S N 0.008 115.716 115.700 0.013 0.000 2.523 32 S HA 0.408 4.879 4.470 0.001 0.000 0.217 32 S C -0.082 174.532 174.600 0.023 0.000 0.996 32 S CA -0.341 57.871 58.200 0.019 0.000 0.921 32 S CB 0.725 63.941 63.200 0.026 0.000 0.829 32 S HN 0.349 nan 8.310 nan 0.000 0.495 33 V N 1.815 121.739 119.914 0.016 0.000 2.483 33 V HA 0.561 4.682 4.120 0.001 0.000 0.297 33 V C -0.623 175.472 176.094 0.002 0.000 1.027 33 V CA -0.456 61.855 62.300 0.018 0.000 0.855 33 V CB 1.746 33.583 31.823 0.024 0.000 0.995 33 V HN 0.098 nan 8.190 nan 0.000 0.424 34 S N 5.192 120.894 115.700 0.003 0.000 2.521 34 S HA 0.748 5.219 4.470 0.001 0.000 0.295 34 S C -0.638 173.958 174.600 -0.007 0.000 1.098 34 S CA -0.461 57.734 58.200 -0.008 0.000 0.999 34 S CB 1.717 64.911 63.200 -0.011 0.000 1.034 34 S HN 0.556 nan 8.310 nan 0.000 0.483 35 I N 2.055 122.620 120.570 -0.009 0.000 2.530 35 I HA 0.421 4.592 4.170 0.001 0.000 0.297 35 I C 0.007 176.127 176.117 0.004 0.000 1.011 35 I CA -0.500 60.800 61.300 -0.000 0.000 1.107 35 I CB 1.887 39.887 38.000 -0.001 0.000 1.285 35 I HN 0.566 nan 8.210 nan 0.000 0.436 36 E N 5.473 125.666 120.200 -0.012 0.000 2.191 36 E HA 0.417 4.767 4.350 0.001 0.000 0.274 36 E C -1.786 174.810 176.600 -0.007 0.000 0.948 36 E CA -0.599 55.761 56.400 -0.067 0.000 0.802 36 E CB 1.776 31.415 29.700 -0.101 0.000 1.137 36 E HN 0.459 nan 8.360 nan 0.000 0.397 37 Y N 1.196 121.465 120.300 -0.051 0.000 2.524 37 Y HA 0.520 5.071 4.550 0.001 0.000 0.344 37 Y C -0.685 175.218 175.900 0.006 0.000 1.012 37 Y CA -1.391 56.688 58.100 -0.035 0.000 1.068 37 Y CB 0.870 39.261 38.460 -0.115 0.000 1.249 37 Y HN 0.231 nan 8.280 nan 0.000 0.468 38 N N 2.897 121.719 118.700 0.203 0.000 2.420 38 N HA 0.035 4.775 4.740 0.001 0.000 0.249 38 N C 0.497 176.157 175.510 0.250 0.000 1.033 38 N CA -0.176 52.944 53.050 0.116 0.000 0.944 38 N CB 1.717 40.262 38.487 0.097 0.000 1.113 38 N HN 0.831 nan 8.380 nan 0.000 0.502 39 Q N 2.658 122.539 119.800 0.135 0.000 2.181 39 Q HA -0.070 4.270 4.340 0.001 0.000 0.205 39 Q C 0.059 176.147 176.000 0.145 0.000 0.980 39 Q CA 1.839 57.772 55.803 0.216 0.000 0.862 39 Q CB 0.006 28.807 28.738 0.105 0.000 0.905 39 Q HN 0.578 nan 8.270 nan 0.000 0.429 40 N N -0.534 118.206 118.700 0.067 0.000 2.273 40 N HA 0.275 5.016 4.740 0.001 0.000 0.231 40 N C -0.334 175.152 175.510 -0.039 0.000 1.134 40 N CA 0.075 53.135 53.050 0.017 0.000 0.856 40 N CB 0.986 39.481 38.487 0.013 0.000 1.068 40 N HN 0.164 nan 8.380 nan 0.000 0.510 41 G N 0.639 109.395 108.800 -0.073 0.000 2.537 41 G HA2 0.167 4.128 3.960 0.001 0.000 0.273 41 G HA3 0.167 4.128 3.960 0.001 0.000 0.273 41 G C -0.325 174.338 174.900 -0.394 0.000 1.189 41 G CA -0.526 44.490 45.100 -0.141 0.000 0.881 41 G HN 0.257 nan 8.290 nan 0.000 0.535 42 Q N 0.537 120.229 119.800 -0.179 0.000 2.349 42 Q HA 0.260 4.600 4.340 0.001 0.000 0.254 42 Q C -1.045 175.010 176.000 0.092 0.000 0.980 42 Q CA -0.649 55.119 55.803 -0.058 0.000 0.924 42 Q CB 0.906 29.694 28.738 0.084 0.000 1.209 42 Q HN 0.539 nan 8.270 nan 0.000 0.445 43 H N 2.581 121.825 119.070 0.290 0.000 2.473 43 H HA 0.122 4.678 4.556 -0.000 0.000 0.327 43 H C 0.954 176.381 175.328 0.164 0.000 1.105 43 H CA -0.779 55.383 56.048 0.191 0.000 1.280 43 H CB 1.856 31.707 29.762 0.147 0.000 1.450 43 H HN 0.495 nan 8.280 nan 0.000 0.492 44 V N 2.165 122.042 119.914 -0.061 0.000 2.270 44 V HA -0.160 3.961 4.120 0.001 0.000 0.245 44 V C 0.968 177.020 176.094 -0.071 0.000 1.043 44 V CA 1.435 63.468 62.300 -0.446 0.000 1.014 44 V CB -0.179 31.226 31.823 -0.698 0.000 0.645 44 V HN 0.610 nan 8.190 nan 0.000 0.447 45 S N 0.390 116.108 115.700 0.029 0.000 2.549 45 S HA 0.357 4.828 4.470 0.001 0.000 0.279 45 S C -0.238 174.484 174.600 0.204 0.000 1.321 45 S CA -0.052 58.206 58.200 0.097 0.000 1.054 45 S CB 0.683 63.932 63.200 0.082 0.000 0.899 45 S HN 0.512 nan 8.310 nan 0.000 0.497 46 Q N 1.133 120.992 119.800 0.097 0.000 2.389 46 Q HA 0.633 4.973 4.340 0.001 0.000 0.277 46 Q C -0.750 175.182 176.000 -0.114 0.000 1.082 46 Q CA -0.631 55.212 55.803 0.066 0.000 0.810 46 Q CB 2.225 31.075 28.738 0.186 0.000 1.374 46 Q HN 0.779 nan 8.270 nan 0.000 0.422 47 I N -1.288 119.112 120.570 -0.283 0.000 2.562 47 I HA 0.813 4.984 4.170 0.001 0.000 0.301 47 I C -1.037 175.093 176.117 0.021 0.000 1.003 47 I CA -0.501 60.691 61.300 -0.180 0.000 1.127 47 I CB 1.704 39.507 38.000 -0.330 0.000 1.304 47 I HN 0.658 nan 8.210 nan 0.000 0.446 48 D N 2.202 122.649 120.400 0.079 0.000 2.946 48 D HA 0.170 4.811 4.640 0.001 0.000 0.337 48 D C -0.081 176.264 176.300 0.074 0.000 1.332 48 D CA -0.197 53.861 54.000 0.097 0.000 0.935 48 D CB 0.037 40.913 40.800 0.127 0.000 1.440 48 D HN 0.623 nan 8.370 nan 0.000 0.540 49 D N -0.726 119.713 120.400 0.064 0.000 2.378 49 D HA -0.108 4.533 4.640 0.001 0.000 0.222 49 D C 0.764 177.095 176.300 0.050 0.000 0.980 49 D CA 0.793 54.818 54.000 0.041 0.000 0.907 49 D CB -0.030 40.786 40.800 0.028 0.000 0.899 49 D HN 0.202 nan 8.370 nan 0.000 0.527 50 K N -0.243 120.216 120.400 0.099 0.000 2.355 50 K HA 0.404 4.724 4.320 0.001 0.000 0.198 50 K C 1.273 177.880 176.600 0.012 0.000 1.039 50 K CA 0.483 56.829 56.287 0.098 0.000 1.075 50 K CB 1.431 34.041 32.500 0.182 0.000 0.870 50 K HN 0.323 nan 8.250 nan 0.000 0.540 51 G N 1.161 109.930 108.800 -0.052 0.000 2.295 51 G HA2 -0.121 3.839 3.960 0.001 0.000 0.195 51 G HA3 -0.121 3.839 3.960 0.001 0.000 0.195 51 G C -1.865 172.802 174.900 -0.389 0.000 1.269 51 G CA -0.679 44.308 45.100 -0.189 0.000 1.170 51 G HN 0.060 nan 8.290 nan 0.000 0.511 52 L N 1.839 122.800 121.223 -0.437 0.000 2.334 52 L HA 0.851 5.192 4.340 0.001 0.000 0.277 52 L C -0.127 176.379 176.870 -0.606 0.000 1.075 52 L CA -0.698 53.901 54.840 -0.402 0.000 0.804 52 L CB 0.978 42.927 42.059 -0.185 0.000 1.174 52 L HN 0.734 nan 8.230 nan 0.000 0.438 53 H N 3.800 122.834 119.070 -0.061 0.000 2.895 53 H HA 0.423 4.979 4.556 0.001 0.000 0.373 53 H C -0.560 174.751 175.328 -0.029 0.000 1.174 53 H CA -0.803 55.223 56.048 -0.037 0.000 1.144 53 H CB 1.634 31.388 29.762 -0.013 0.000 1.793 53 H HN 0.612 nan 8.280 nan 0.000 0.551 54 N N 0.985 119.747 118.700 0.103 0.000 2.699 54 N HA -0.174 4.567 4.740 0.001 0.000 0.257 54 N C -0.897 174.610 175.510 -0.006 0.000 1.077 54 N CA 0.420 53.487 53.050 0.029 0.000 0.702 54 N CB -1.326 37.170 38.487 0.014 0.000 0.886 54 N HN 0.449 nan 8.380 nan 0.000 0.549 55 I N 0.843 121.397 120.570 -0.025 0.000 2.331 55 I HA 0.243 4.414 4.170 0.001 0.000 0.292 55 I C 0.628 176.720 176.117 -0.041 0.000 0.998 55 I CA -0.651 60.640 61.300 -0.015 0.000 1.267 55 I CB 1.122 39.059 38.000 -0.105 0.000 1.386 55 I HN 0.186 nan 8.210 nan 0.000 0.476 56 L N 8.265 129.514 121.223 0.043 0.000 2.290 56 L HA 0.449 4.790 4.340 0.001 0.000 0.284 56 L C -0.524 176.359 176.870 0.022 0.000 1.078 56 L CA -0.029 54.816 54.840 0.008 0.000 0.815 56 L CB 1.060 43.131 42.059 0.021 0.000 1.162 56 L HN 0.334 nan 8.230 nan 0.000 0.435 57 V N 6.806 126.587 119.914 -0.222 0.000 2.328 57 V HA 0.275 4.396 4.120 0.001 0.000 0.278 57 V C -0.158 175.860 176.094 -0.127 0.000 1.021 57 V CA -0.555 61.564 62.300 -0.301 0.000 0.838 57 V CB 1.161 32.408 31.823 -0.960 0.000 0.999 57 V HN 0.533 nan 8.190 nan 0.000 0.447 58 L N 6.781 128.000 121.223 -0.008 0.000 2.302 58 L HA 0.427 4.768 4.340 0.001 0.000 0.285 58 L C 0.928 177.929 176.870 0.218 0.000 1.090 58 L CA 0.461 55.295 54.840 -0.010 0.000 0.866 58 L CB 0.982 42.855 42.059 -0.309 0.000 1.244 58 L HN 0.879 nan 8.230 nan 0.000 0.435 59 T N 0.266 114.977 114.554 0.261 0.000 2.882 59 T HA 0.541 4.892 4.350 0.001 0.000 0.287 59 T C 1.086 175.898 174.700 0.186 0.000 1.014 59 T CA -0.101 62.162 62.100 0.272 0.000 1.049 59 T CB 1.377 70.405 68.868 0.267 0.000 1.001 59 T HN 1.026 nan 8.240 nan 0.000 0.525 60 G N 0.248 109.069 108.800 0.034 0.000 2.153 60 G HA2 -0.213 3.748 3.960 0.001 0.000 0.252 60 G HA3 -0.213 3.748 3.960 0.001 0.000 0.252 60 G C -0.276 174.351 174.900 -0.456 0.000 0.994 60 G CA 0.457 45.428 45.100 -0.215 0.000 0.698 60 G HN 0.886 nan 8.290 nan 0.000 0.521 61 Y N -0.452 119.801 120.300 -0.078 0.000 2.524 61 Y HA 0.693 5.245 4.550 0.002 0.000 0.347 61 Y C 0.346 176.260 175.900 0.023 0.000 1.005 61 Y CA -0.150 57.921 58.100 -0.049 0.000 1.025 61 Y CB 2.232 40.670 38.460 -0.038 0.000 1.275 61 Y HN 0.542 nan 8.280 nan 0.000 0.460 62 A N 2.500 125.438 122.820 0.198 0.000 2.435 62 A HA 0.840 5.160 4.320 0.001 0.000 0.296 62 A C -1.776 175.939 177.584 0.218 0.000 1.147 62 A CA -0.854 51.311 52.037 0.212 0.000 0.775 62 A CB 1.507 20.602 19.000 0.159 0.000 1.340 62 A HN 0.762 nan 8.150 nan 0.000 0.427 63 I N 0.364 121.062 120.570 0.215 0.000 2.474 63 I HA 0.331 4.502 4.170 0.001 0.000 0.294 63 I C -0.975 175.223 176.117 0.135 0.000 1.005 63 I CA -0.565 60.832 61.300 0.162 0.000 1.113 63 I CB 1.521 39.590 38.000 0.115 0.000 1.289 63 I HN 0.667 nan 8.210 nan 0.000 0.436 64 D N 6.535 126.995 120.400 0.101 0.000 2.402 64 D HA 0.008 4.649 4.640 0.001 0.000 0.235 64 D C 0.843 177.182 176.300 0.065 0.000 1.226 64 D CA 0.328 54.376 54.000 0.079 0.000 0.918 64 D CB 1.018 41.857 40.800 0.065 0.000 1.043 64 D HN 0.686 nan 8.370 nan 0.000 0.506 65 E N 1.949 122.195 120.200 0.077 0.000 2.118 65 E HA -0.215 4.136 4.350 0.001 0.000 0.195 65 E C 1.644 178.261 176.600 0.030 0.000 0.992 65 E CA 1.386 57.822 56.400 0.060 0.000 0.804 65 E CB 0.308 30.069 29.700 0.103 0.000 0.741 65 E HN 0.552 nan 8.360 nan 0.000 0.458 66 S N -0.466 115.253 115.700 0.032 0.000 2.383 66 S HA -0.168 4.303 4.470 0.001 0.000 0.227 66 S C 2.218 176.828 174.600 0.016 0.000 1.026 66 S CA 1.583 59.796 58.200 0.021 0.000 0.981 66 S CB -0.717 62.496 63.200 0.022 0.000 0.818 66 S HN 0.434 nan 8.310 nan 0.000 0.472 67 T N -2.570 111.998 114.554 0.023 0.000 3.009 67 T HA 0.452 4.803 4.350 0.001 0.000 0.258 67 T C 1.772 176.483 174.700 0.018 0.000 1.063 67 T CA 0.929 63.042 62.100 0.022 0.000 1.139 67 T CB -0.527 68.359 68.868 0.031 0.000 0.890 67 T HN 1.257 nan 8.240 nan 0.000 0.471 68 G N 1.134 109.944 108.800 0.017 0.000 2.175 68 G HA2 -0.198 3.763 3.960 0.001 0.000 0.244 68 G HA3 -0.198 3.763 3.960 0.001 0.000 0.244 68 G C -0.289 174.630 174.900 0.031 0.000 0.982 68 G CA -0.013 45.091 45.100 0.005 0.000 0.641 68 G HN 0.661 nan 8.290 nan 0.000 0.527 69 E N 0.208 120.438 120.200 0.050 0.000 2.227 69 E HA 0.576 4.927 4.350 0.001 0.000 0.282 69 E C 0.629 177.286 176.600 0.094 0.000 1.015 69 E CA -0.645 55.797 56.400 0.071 0.000 0.823 69 E CB 1.271 31.012 29.700 0.068 0.000 1.081 69 E HN 0.349 nan 8.360 nan 0.000 0.396 70 L N 2.586 123.876 121.223 0.113 0.000 2.397 70 L HA 0.256 4.596 4.340 0.001 0.000 0.271 70 L C -0.415 176.575 176.870 0.201 0.000 1.148 70 L CA -0.505 54.429 54.840 0.158 0.000 0.825 70 L CB 0.567 42.681 42.059 0.093 0.000 1.117 70 L HN 0.262 nan 8.230 nan 0.000 0.456 71 V N 3.414 123.474 119.914 0.243 0.000 2.483 71 V HA 0.347 4.468 4.120 0.001 0.000 0.297 71 V C -2.223 173.896 176.094 0.042 0.000 1.027 71 V CA -1.625 60.767 62.300 0.154 0.000 0.855 71 V CB 1.919 33.799 31.823 0.095 0.000 0.995 71 V HN 0.607 nan 8.190 nan 0.000 0.424 72 P HA 0.174 nan 4.420 nan 0.000 0.276 72 P C 0.549 177.624 177.300 -0.376 0.000 1.253 72 P CA 0.066 62.714 63.100 -0.752 0.000 0.766 72 P CB 1.183 32.413 31.700 -0.784 0.000 0.845 73 T N -0.791 113.526 114.554 -0.395 0.000 3.001 73 T HA 0.153 4.504 4.350 0.001 0.000 0.251 73 T C 0.652 175.382 174.700 0.050 0.000 1.040 73 T CA -0.176 61.871 62.100 -0.088 0.000 0.985 73 T CB -0.805 68.014 68.868 -0.082 0.000 1.011 73 T HN 0.169 nan 8.240 nan 0.000 0.509 74 F N 1.357 121.188 119.950 -0.200 0.000 3.093 74 F HA -0.108 4.420 4.527 0.002 0.000 0.287 74 F C 0.004 175.740 175.800 -0.106 0.000 0.882 74 F CA 0.652 58.565 58.000 -0.145 0.000 1.063 74 F CB -1.879 37.052 39.000 -0.116 0.000 1.097 74 F HN 0.344 nan 8.300 nan 0.000 0.604 75 D N 0.600 120.973 120.400 -0.044 0.000 2.469 75 D HA 0.288 4.929 4.640 0.001 0.000 0.251 75 D C -1.578 174.673 176.300 -0.081 0.000 1.173 75 D CA -2.043 51.928 54.000 -0.049 0.000 0.882 75 D CB 1.735 42.493 40.800 -0.069 0.000 1.129 75 D HN -0.129 nan 8.370 nan 0.000 0.549 76 P HA -0.030 nan 4.420 nan 0.000 0.226 76 P C 1.164 178.472 177.300 0.013 0.000 1.153 76 P CA 0.359 63.451 63.100 -0.013 0.000 0.777 76 P CB 0.193 31.894 31.700 0.002 0.000 0.794 77 C N -0.588 118.688 119.300 -0.039 0.000 2.562 77 C HA 0.117 4.578 4.460 0.001 0.000 0.266 77 C C 0.879 175.682 174.990 -0.312 0.000 1.382 77 C CA -0.107 58.878 59.018 -0.055 0.000 1.742 77 C CB -1.493 26.209 27.740 -0.063 0.000 1.812 77 C HN 0.209 nan 8.230 nan 0.000 0.559 78 D N 0.451 120.619 120.400 -0.386 0.000 2.302 78 D HA 0.451 5.092 4.640 0.001 0.000 0.248 78 D C -0.457 175.752 176.300 -0.151 0.000 1.094 78 D CA 0.488 54.107 54.000 -0.634 0.000 0.897 78 D CB 0.632 41.221 40.800 -0.351 0.000 1.200 78 D HN 0.582 nan 8.370 nan 0.000 0.429 79 Y N -1.891 118.437 120.300 0.047 0.000 2.609 79 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 79 Y C -1.499 174.608 175.900 0.345 0.000 1.129 79 Y CA -1.288 56.940 58.100 0.212 0.000 1.040 79 Y CB 0.771 39.346 38.460 0.191 0.000 1.310 79 Y HN 0.061 nan 8.280 nan 0.000 0.460 80 V N 2.119 122.334 119.914 0.501 0.000 2.656 80 V HA 0.517 4.637 4.120 0.001 0.000 0.307 80 V C -0.625 175.773 176.094 0.508 0.000 1.051 80 V CA -1.263 61.329 62.300 0.486 0.000 0.893 80 V CB 1.858 33.909 31.823 0.380 0.000 0.999 80 V HN 0.775 nan 8.190 nan 0.000 0.426 81 K N 1.993 122.687 120.400 0.491 0.000 2.156 81 K HA 0.884 5.205 4.320 0.001 0.000 0.250 81 K C 0.088 176.924 176.600 0.393 0.000 0.955 81 K CA -0.502 56.056 56.287 0.450 0.000 0.855 81 K CB 2.255 34.936 32.500 0.301 0.000 1.101 81 K HN 0.964 nan 8.250 nan 0.000 0.434 82 G N 0.759 109.748 108.800 0.314 0.000 2.550 82 G HA2 0.490 4.451 3.960 0.001 0.000 0.293 82 G HA3 0.490 4.451 3.960 0.001 0.000 0.293 82 G C -1.315 173.548 174.900 -0.061 0.000 1.402 82 G CA -0.958 43.961 45.100 -0.301 0.000 0.784 82 G HN 0.623 nan 8.290 nan 0.000 0.482 83 I N -2.031 118.386 120.570 -0.254 0.000 2.707 83 I HA 0.808 4.979 4.170 0.001 0.000 0.309 83 I C -0.889 175.170 176.117 -0.097 0.000 1.001 83 I CA -1.274 59.975 61.300 -0.085 0.000 1.129 83 I CB 2.027 39.989 38.000 -0.064 0.000 1.308 83 I HN 0.272 nan 8.210 nan 0.000 0.466 84 L N 5.362 126.563 121.223 -0.037 0.000 2.305 84 L HA 0.623 4.964 4.340 0.001 0.000 0.284 84 L C -0.351 176.508 176.870 -0.019 0.000 1.013 84 L CA -0.595 54.223 54.840 -0.036 0.000 0.819 84 L CB 1.550 43.530 42.059 -0.131 0.000 1.227 84 L HN 0.624 nan 8.230 nan 0.000 0.417 85 I N -0.575 119.996 120.570 0.001 0.000 2.828 85 I HA 0.514 4.684 4.170 0.001 0.000 0.302 85 I C -0.121 176.120 176.117 0.206 0.000 1.101 85 I CA -0.715 60.611 61.300 0.042 0.000 1.031 85 I CB 2.262 40.078 38.000 -0.306 0.000 1.231 85 I HN 0.434 nan 8.210 nan 0.000 0.427 86 S N 2.830 118.821 115.700 0.485 0.000 2.498 86 S HA 0.685 5.156 4.470 0.001 0.000 0.281 86 S C 0.055 174.795 174.600 0.234 0.000 1.265 86 S CA 0.814 59.190 58.200 0.293 0.000 1.071 86 S CB -0.666 62.660 63.200 0.211 0.000 0.894 86 S HN 1.308 nan 8.310 nan 0.000 0.491 87 G N 3.637 112.522 108.800 0.142 0.000 2.333 87 G HA2 0.434 4.395 3.960 0.001 0.000 0.288 87 G HA3 0.434 4.395 3.960 0.001 0.000 0.288 87 G C -1.867 173.063 174.900 0.051 0.000 1.286 87 G CA -0.460 44.698 45.100 0.096 0.000 0.865 87 G HN 0.922 nan 8.290 nan 0.000 0.506 88 K N -1.212 119.199 120.400 0.018 0.000 2.575 88 K HA 0.653 4.974 4.320 0.001 0.000 0.279 88 K C -1.231 175.349 176.600 -0.034 0.000 0.969 88 K CA -1.079 55.194 56.287 -0.024 0.000 0.868 88 K CB 1.852 34.316 32.500 -0.060 0.000 1.457 88 K HN 0.470 nan 8.250 nan 0.000 0.426 89 I N 3.315 123.847 120.570 -0.063 0.000 2.436 89 I HA 0.016 4.187 4.170 0.001 0.000 0.289 89 I C 1.067 177.144 176.117 -0.067 0.000 1.083 89 I CA -0.406 60.869 61.300 -0.041 0.000 1.372 89 I CB 0.423 38.423 38.000 -0.000 0.000 1.408 89 I HN 0.535 nan 8.210 nan 0.000 0.516 90 L N 5.617 126.819 121.223 -0.036 0.000 2.249 90 L HA 0.142 4.483 4.340 0.001 0.000 0.207 90 L C 0.965 177.829 176.870 -0.010 0.000 1.090 90 L CA 0.757 55.577 54.840 -0.034 0.000 0.802 90 L CB -0.018 42.021 42.059 -0.034 0.000 0.947 90 L HN 0.543 nan 8.230 nan 0.000 0.453 91 K N -0.164 120.239 120.400 0.006 0.000 2.482 91 K HA 0.531 4.852 4.320 0.001 0.000 0.251 91 K C -0.787 175.839 176.600 0.042 0.000 0.936 91 K CA 0.048 56.348 56.287 0.023 0.000 0.791 91 K CB 2.098 34.605 32.500 0.012 0.000 1.213 91 K HN 0.052 nan 8.250 nan 0.000 0.428 92 G N 2.058 110.896 108.800 0.063 0.000 2.459 92 G HA2 -0.153 3.808 3.960 0.001 0.000 0.685 92 G HA3 -0.153 3.808 3.960 0.001 0.000 0.685 92 G C -1.576 173.402 174.900 0.129 0.000 1.303 92 G CA -1.145 44.003 45.100 0.080 0.000 0.907 92 G HN 0.707 nan 8.290 nan 0.000 0.632 93 N N 0.501 119.266 118.700 0.108 0.000 2.520 93 N HA 0.528 5.269 4.740 0.001 0.000 0.273 93 N C 0.026 175.624 175.510 0.146 0.000 1.155 93 N CA 0.034 53.140 53.050 0.094 0.000 0.967 93 N CB 0.488 39.006 38.487 0.051 0.000 1.092 93 N HN 0.822 nan 8.380 nan 0.000 0.457 94 H N -0.591 118.515 119.070 0.060 0.000 2.538 94 H HA 0.521 5.078 4.556 0.003 0.000 0.353 94 H C -1.619 173.763 175.328 0.089 0.000 1.109 94 H CA -1.063 55.024 56.048 0.064 0.000 1.192 94 H CB 1.058 30.834 29.762 0.024 0.000 1.555 94 H HN 0.436 nan 8.280 nan 0.000 0.518 95 F N 2.711 122.644 119.950 -0.028 0.000 2.444 95 F HA 0.407 4.935 4.527 0.001 0.000 0.342 95 F C -0.551 175.186 175.800 -0.105 0.000 1.121 95 F CA -0.887 57.056 58.000 -0.094 0.000 0.997 95 F CB 1.442 40.387 39.000 -0.093 0.000 1.130 95 F HN 0.644 nan 8.300 nan 0.000 0.454 96 K N 6.664 126.682 120.400 -0.636 0.000 2.235 96 K HA 0.565 4.886 4.320 0.001 0.000 0.266 96 K C -1.506 174.743 176.600 -0.585 0.000 0.980 96 K CA -0.705 55.319 56.287 -0.439 0.000 0.849 96 K CB 1.003 33.360 32.500 -0.239 0.000 1.098 96 K HN 0.639 nan 8.250 nan 0.000 0.445 97 I N 5.784 126.049 120.570 -0.510 0.000 2.321 97 I HA 0.280 4.451 4.170 0.001 0.000 0.291 97 I C -0.293 175.708 176.117 -0.193 0.000 0.998 97 I CA -0.230 60.850 61.300 -0.368 0.000 1.227 97 I CB 1.284 38.971 38.000 -0.522 0.000 1.368 97 I HN 0.477 nan 8.210 nan 0.000 0.466 98 I N 5.842 126.351 120.570 -0.101 0.000 2.330 98 I HA 0.402 4.573 4.170 0.001 0.000 0.289 98 I C 1.029 177.160 176.117 0.022 0.000 1.001 98 I CA -0.445 60.835 61.300 -0.034 0.000 1.193 98 I CB 1.121 39.093 38.000 -0.048 0.000 1.345 98 I HN 0.841 nan 8.210 nan 0.000 0.461 99 G N 5.895 114.732 108.800 0.062 0.000 2.273 99 G HA2 -0.286 3.675 3.960 0.001 0.000 0.280 99 G HA3 -0.286 3.675 3.960 0.001 0.000 0.280 99 G C 0.103 175.055 174.900 0.087 0.000 1.047 99 G CA -0.137 45.010 45.100 0.079 0.000 0.869 99 G HN 0.657 nan 8.290 nan 0.000 0.502 100 I N 0.848 121.486 120.570 0.113 0.000 2.556 100 I HA 0.287 4.458 4.170 0.001 0.000 0.284 100 I C -1.539 174.638 176.117 0.101 0.000 1.114 100 I CA -2.347 59.022 61.300 0.115 0.000 1.418 100 I CB 0.980 39.080 38.000 0.167 0.000 1.394 100 I HN -0.071 nan 8.210 nan 0.000 0.552 101 P HA -0.035 nan 4.420 nan 0.000 0.261 101 P C 0.432 177.769 177.300 0.062 0.000 1.183 101 P CA 0.150 63.294 63.100 0.073 0.000 0.761 101 P CB 0.592 32.330 31.700 0.063 0.000 0.785 102 S N 3.057 118.789 115.700 0.053 0.000 2.419 102 S HA -0.219 4.252 4.470 0.001 0.000 0.233 102 S C 1.434 176.049 174.600 0.025 0.000 1.016 102 S CA 1.406 59.614 58.200 0.013 0.000 0.974 102 S CB -1.210 61.989 63.200 -0.002 0.000 0.786 102 S HN 0.537 nan 8.310 nan 0.000 0.492 103 N N 1.555 120.283 118.700 0.047 0.000 2.519 103 N HA -0.071 4.670 4.740 0.001 0.000 0.186 103 N C 1.294 176.824 175.510 0.034 0.000 1.062 103 N CA 0.996 54.072 53.050 0.043 0.000 0.910 103 N CB -0.363 38.152 38.487 0.047 0.000 0.958 103 N HN 0.484 nan 8.380 nan 0.000 0.445 104 K N -0.452 119.971 120.400 0.039 0.000 2.314 104 K HA 0.195 4.516 4.320 0.001 0.000 0.198 104 K C 0.167 176.794 176.600 0.045 0.000 1.045 104 K CA 0.022 56.334 56.287 0.041 0.000 0.988 104 K CB 0.143 32.676 32.500 0.055 0.000 0.783 104 K HN 0.209 nan 8.250 nan 0.000 0.484 105 L N 1.079 122.327 121.223 0.042 0.000 2.418 105 L HA 0.054 4.394 4.340 0.001 0.000 0.265 105 L C 0.043 176.973 176.870 0.100 0.000 1.143 105 L CA -0.658 54.210 54.840 0.046 0.000 0.809 105 L CB 0.309 42.343 42.059 -0.041 0.000 1.124 105 L HN 0.052 nan 8.230 nan 0.000 0.456 106 Y N 4.090 124.362 120.300 -0.046 0.000 2.632 106 Y HA 0.386 4.937 4.550 0.002 0.000 0.336 106 Y C -0.215 175.651 175.900 -0.057 0.000 1.237 106 Y CA -1.165 56.909 58.100 -0.043 0.000 1.595 106 Y CB -0.511 37.929 38.460 -0.033 0.000 1.508 106 Y HN 0.256 nan 8.280 nan 0.000 0.480 107 I N 7.078 127.738 120.570 0.151 0.000 2.354 107 I HA 0.331 4.502 4.170 0.001 0.000 0.292 107 I C 0.075 176.207 176.117 0.025 0.000 0.989 107 I CA -0.809 60.497 61.300 0.009 0.000 1.188 107 I CB 1.349 39.339 38.000 -0.016 0.000 1.342 107 I HN 0.338 nan 8.210 nan 0.000 0.457 108 I N 3.324 123.859 120.570 -0.059 0.000 2.863 108 I HA 0.590 4.760 4.170 0.001 0.000 0.311 108 I C 0.081 176.180 176.117 -0.030 0.000 1.026 108 I CA -0.912 60.361 61.300 -0.045 0.000 1.077 108 I CB 1.343 39.271 38.000 -0.120 0.000 1.262 108 I HN 0.532 nan 8.210 nan 0.000 0.461 109 R N 1.021 121.517 120.500 -0.006 0.000 3.264 109 R HA -0.137 4.204 4.340 0.001 0.000 0.251 109 R C -0.783 175.585 176.300 0.114 0.000 0.971 109 R CA 0.422 56.550 56.100 0.046 0.000 0.658 109 R CB -1.851 28.443 30.300 -0.010 0.000 1.095 109 R HN 0.764 nan 8.270 nan 0.000 0.443 110 K N 1.510 121.954 120.400 0.073 0.000 2.412 110 K HA 0.154 4.475 4.320 0.001 0.000 0.281 110 K C 0.605 177.233 176.600 0.046 0.000 1.027 110 K CA 0.329 56.653 56.287 0.062 0.000 0.989 110 K CB 0.716 33.246 32.500 0.050 0.000 0.935 110 K HN 0.116 nan 8.250 nan 0.000 0.475 111 K N 3.456 123.875 120.400 0.030 0.000 2.601 111 K HA 0.045 4.366 4.320 0.001 0.000 0.249 111 K C -1.396 175.235 176.600 0.052 0.000 0.966 111 K CA -0.443 55.815 56.287 -0.047 0.000 0.827 111 K CB 0.960 33.293 32.500 -0.278 0.000 1.178 111 K HN 0.558 nan 8.250 nan 0.000 0.437 112 D N 1.354 121.797 120.400 0.071 0.000 2.802 112 D HA -0.156 4.485 4.640 0.001 0.000 0.229 112 D C -0.663 175.857 176.300 0.368 0.000 1.203 112 D CA 0.742 54.838 54.000 0.160 0.000 0.712 112 D CB -0.830 40.040 40.800 0.116 0.000 0.973 112 D HN 0.151 nan 8.370 nan 0.000 0.407 113 V N 1.122 121.219 119.914 0.305 0.000 2.483 113 V HA 0.680 4.800 4.120 0.001 0.000 0.295 113 V C 0.303 176.623 176.094 0.377 0.000 1.035 113 V CA -0.367 62.120 62.300 0.311 0.000 0.896 113 V CB 1.913 33.806 31.823 0.117 0.000 0.986 113 V HN 0.587 nan 8.190 nan 0.000 0.447 114 H N 1.780 121.022 119.070 0.286 0.000 3.024 114 H HA 0.715 5.271 4.556 0.001 0.000 0.324 114 H C -0.076 175.435 175.328 0.304 0.000 1.347 114 H CA -0.243 55.938 56.048 0.223 0.000 1.182 114 H CB 1.093 30.947 29.762 0.154 0.000 1.889 114 H HN 1.183 nan 8.280 nan 0.000 0.528 115 G N 0.975 109.904 108.800 0.214 0.000 2.645 115 G HA2 -0.238 3.723 3.960 0.001 0.000 0.239 115 G HA3 -0.238 3.723 3.960 0.001 0.000 0.239 115 G C -1.143 173.855 174.900 0.164 0.000 1.331 115 G CA -0.244 44.959 45.100 0.172 0.000 0.890 115 G HN 0.885 nan 8.290 nan 0.000 0.572 116 N N -0.090 118.716 118.700 0.177 0.000 2.443 116 N HA 0.643 5.383 4.740 0.001 0.000 0.295 116 N C -0.089 175.538 175.510 0.195 0.000 1.076 116 N CA -0.275 52.865 53.050 0.152 0.000 0.919 116 N CB 1.437 39.996 38.487 0.121 0.000 1.176 116 N HN 0.551 nan 8.380 nan 0.000 0.487 117 I N 0.916 121.559 120.570 0.121 0.000 2.465 117 I HA 0.225 4.396 4.170 0.001 0.000 0.291 117 I C -0.091 176.136 176.117 0.183 0.000 1.014 117 I CA -0.528 60.825 61.300 0.089 0.000 1.093 117 I CB 2.025 39.970 38.000 -0.091 0.000 1.267 117 I HN 0.177 nan 8.210 nan 0.000 0.431 118 T N 6.818 121.483 114.554 0.185 0.000 2.771 118 T HA 0.653 5.004 4.350 0.001 0.000 0.281 118 T C -0.674 174.183 174.700 0.261 0.000 0.982 118 T CA -0.317 61.887 62.100 0.174 0.000 0.978 118 T CB 0.627 69.553 68.868 0.098 0.000 0.930 118 T HN 0.446 nan 8.240 nan 0.000 0.447 119 F N -0.200 119.756 119.950 0.009 0.000 2.631 119 F HA 0.823 5.350 4.527 0.000 0.000 0.308 119 F C -0.765 175.059 175.800 0.040 0.000 1.097 119 F CA -1.039 56.975 58.000 0.023 0.000 0.952 119 F CB 1.261 40.271 39.000 0.016 0.000 1.307 119 F HN 0.338 nan 8.300 nan 0.000 0.450 120 S N 2.326 118.068 115.700 0.069 0.000 2.532 120 S HA 0.789 5.260 4.470 0.001 0.000 0.301 120 S C -0.913 173.777 174.600 0.150 0.000 1.083 120 S CA -0.777 57.427 58.200 0.007 0.000 1.025 120 S CB 1.695 64.933 63.200 0.065 0.000 1.056 120 S HN 0.611 nan 8.310 nan 0.000 0.494 121 L N 3.378 124.669 121.223 0.114 0.000 2.346 121 L HA 0.532 4.873 4.340 0.001 0.000 0.274 121 L C -2.436 174.532 176.870 0.162 0.000 1.007 121 L CA -2.450 52.484 54.840 0.156 0.000 0.818 121 L CB 1.775 43.827 42.059 -0.013 0.000 1.284 121 L HN 0.365 nan 8.230 nan 0.000 0.424 122 P HA 0.259 nan 4.420 nan 0.000 0.284 122 P C -0.971 176.392 177.300 0.105 0.000 1.343 122 P CA -0.073 63.108 63.100 0.135 0.000 0.826 122 P CB 0.358 32.127 31.700 0.114 0.000 0.956 123 I N 0.384 121.015 120.570 0.101 0.000 2.797 123 I HA 0.873 5.044 4.170 0.001 0.000 0.307 123 I C -0.269 175.896 176.117 0.081 0.000 1.033 123 I CA -1.208 60.145 61.300 0.088 0.000 1.071 123 I CB 2.570 40.616 38.000 0.076 0.000 1.255 123 I HN 0.259 nan 8.210 nan 0.000 0.445 133 V N 1.503 121.435 119.914 0.031 0.000 2.638 133 V HA 0.454 4.574 4.120 0.001 0.000 0.306 133 V C -1.766 174.342 176.094 0.024 0.000 1.052 133 V CA -0.381 61.946 62.300 0.045 0.000 0.885 133 V CB 2.007 33.887 31.823 0.093 0.000 0.999 133 V HN 0.774 nan 8.190 nan 0.000 0.424 134 D N 5.299 125.714 120.400 0.025 0.000 2.392 134 D HA 0.382 5.023 4.640 0.001 0.000 0.228 134 D C 0.179 176.491 176.300 0.021 0.000 1.074 134 D CA -0.073 53.936 54.000 0.014 0.000 0.838 134 D CB 1.402 42.209 40.800 0.013 0.000 1.067 134 D HN 0.514 nan 8.370 nan 0.000 0.511 135 L N 3.260 124.492 121.223 0.015 0.000 2.965 135 L HA 0.329 4.670 4.340 0.001 0.000 0.254 135 L C 0.949 177.827 176.870 0.013 0.000 1.220 135 L CA -0.370 54.483 54.840 0.021 0.000 1.023 135 L CB 0.118 42.194 42.059 0.028 0.000 1.355 135 L HN 0.075 nan 8.230 nan 0.000 0.545 136 R N 1.238 121.743 120.500 0.008 0.000 2.442 136 R HA 0.016 4.357 4.340 0.001 0.000 0.291 136 R C 0.223 176.530 176.300 0.011 0.000 1.069 136 R CA 0.053 56.157 56.100 0.006 0.000 1.022 136 R CB 0.236 30.538 30.300 0.002 0.000 0.976 136 R HN 0.121 nan 8.270 nan 0.000 0.443 137 D N 1.531 121.937 120.400 0.010 0.000 2.907 137 D HA -0.156 4.485 4.640 0.001 0.000 0.226 137 D C -1.025 175.285 176.300 0.017 0.000 1.141 137 D CA 1.294 55.301 54.000 0.012 0.000 0.779 137 D CB -0.154 40.653 40.800 0.010 0.000 1.095 137 D HN 0.502 nan 8.370 nan 0.000 0.430 138 K N -0.143 120.269 120.400 0.021 0.000 2.422 138 K HA 0.613 4.934 4.320 0.001 0.000 0.251 138 K C -0.729 175.889 176.600 0.031 0.000 0.933 138 K CA -0.787 55.517 56.287 0.027 0.000 0.798 138 K CB 3.300 35.819 32.500 0.032 0.000 1.238 138 K HN -0.048 nan 8.250 nan 0.000 0.428 139 V N 1.945 121.881 119.914 0.036 0.000 2.604 139 V HA 0.492 4.613 4.120 0.001 0.000 0.305 139 V C -0.763 175.366 176.094 0.058 0.000 1.043 139 V CA -0.247 62.079 62.300 0.042 0.000 0.888 139 V CB 1.827 33.671 31.823 0.035 0.000 0.995 139 V HN 0.927 nan 8.190 nan 0.000 0.429 140 T N 3.140 117.741 114.554 0.078 0.000 2.824 140 T HA 0.777 5.128 4.350 0.001 0.000 0.280 140 T C -0.311 174.482 174.700 0.156 0.000 0.995 140 T CA -0.510 61.664 62.100 0.124 0.000 1.009 140 T CB 1.403 70.352 68.868 0.136 0.000 0.955 140 T HN 0.734 nan 8.240 nan 0.000 0.452 141 S N 2.004 117.774 115.700 0.117 0.000 2.536 141 S HA 0.534 5.005 4.470 0.001 0.000 0.287 141 S C -1.037 173.429 174.600 -0.224 0.000 1.101 141 S CA -0.854 57.354 58.200 0.015 0.000 0.950 141 S CB 1.151 64.329 63.200 -0.036 0.000 1.056 141 S HN 0.771 nan 8.310 nan 0.000 0.481 142 F N 3.496 123.117 119.950 -0.548 0.000 2.504 142 F HA 0.515 5.043 4.527 0.002 0.000 0.369 142 F C -0.571 174.874 175.800 -0.592 0.000 1.082 142 F CA 0.015 57.448 58.000 -0.944 0.000 1.216 142 F CB 0.320 38.876 39.000 -0.740 0.000 1.108 142 F HN 0.268 nan 8.300 nan 0.000 0.554 143 V N 5.641 124.709 119.914 -1.410 0.000 2.656 143 V HA 0.489 4.610 4.120 0.001 0.000 0.307 143 V C -0.492 174.851 176.094 -1.252 0.000 1.051 143 V CA -0.645 60.960 62.300 -1.159 0.000 0.893 143 V CB 1.759 32.854 31.823 -1.214 0.000 0.999 143 V HN 0.903 nan 8.190 nan 0.000 0.426 144 S N 4.338 119.622 115.700 -0.693 0.000 2.664 144 S HA 0.746 5.217 4.470 0.001 0.000 0.304 144 S C -0.542 173.973 174.600 -0.141 0.000 1.099 144 S CA -0.839 57.144 58.200 -0.361 0.000 1.003 144 S CB 1.408 64.513 63.200 -0.158 0.000 1.092 144 S HN 0.542 nan 8.310 nan 0.000 0.525 145 L N 2.362 123.584 121.223 -0.002 0.000 2.410 145 L HA 0.195 4.535 4.340 0.001 0.000 0.273 145 L C 0.936 177.826 176.870 0.033 0.000 1.144 145 L CA -0.227 54.647 54.840 0.058 0.000 0.863 145 L CB 0.296 42.406 42.059 0.084 0.000 1.140 145 L HN 0.820 nan 8.230 nan 0.000 0.463 146 D N 3.588 124.010 120.400 0.036 0.000 2.472 146 D HA -0.057 4.584 4.640 0.001 0.000 0.237 146 D C 0.989 177.338 176.300 0.081 0.000 1.141 146 D CA 0.097 54.123 54.000 0.043 0.000 0.875 146 D CB 0.931 41.751 40.800 0.033 0.000 1.192 146 D HN 0.476 nan 8.370 nan 0.000 0.450 147 R N 2.146 122.707 120.500 0.102 0.000 2.115 147 R HA -0.074 4.267 4.340 0.001 0.000 0.226 147 R C 1.449 177.858 176.300 0.183 0.000 1.100 147 R CA 0.823 57.040 56.100 0.195 0.000 0.980 147 R CB 0.181 30.602 30.300 0.200 0.000 0.875 147 R HN 0.543 nan 8.270 nan 0.000 0.445 148 D N 0.264 120.717 120.400 0.089 0.000 2.097 148 D HA -0.147 4.493 4.640 0.001 0.000 0.197 148 D C 1.873 178.209 176.300 0.059 0.000 0.984 148 D CA 1.037 55.065 54.000 0.047 0.000 0.826 148 D CB -0.316 40.497 40.800 0.022 0.000 0.973 148 D HN 0.004 nan 8.370 nan 0.000 0.460 149 V N 1.375 121.324 119.914 0.058 0.000 2.407 149 V HA -0.232 3.889 4.120 0.001 0.000 0.248 149 V C 2.314 178.447 176.094 0.065 0.000 1.055 149 V CA 2.130 64.456 62.300 0.043 0.000 1.049 149 V CB -0.495 31.345 31.823 0.028 0.000 0.662 149 V HN 0.175 nan 8.190 nan 0.000 0.455 150 A N -0.590 122.307 122.820 0.128 0.000 1.940 150 A HA -0.275 4.045 4.320 0.001 0.000 0.219 150 A C 2.350 180.092 177.584 0.263 0.000 1.176 150 A CA 2.206 54.346 52.037 0.172 0.000 0.631 150 A CB -0.606 18.502 19.000 0.180 0.000 0.814 150 A HN 0.608 nan 8.150 nan 0.000 0.446 151 K N -0.384 120.178 120.400 0.269 0.000 2.057 151 K HA -0.159 4.162 4.320 0.001 0.000 0.207 151 K C 2.216 178.845 176.600 0.050 0.000 1.049 151 K CA 1.985 58.342 56.287 0.115 0.000 0.931 151 K CB -0.344 32.117 32.500 -0.065 0.000 0.714 151 K HN 0.649 nan 8.250 nan 0.000 0.440 152 T N -0.640 113.929 114.554 0.025 0.000 2.867 152 T HA -0.100 4.250 4.350 0.001 0.000 0.268 152 T C 1.991 176.670 174.700 -0.035 0.000 1.057 152 T CA 1.136 63.230 62.100 -0.010 0.000 1.136 152 T CB -0.368 68.492 68.868 -0.014 0.000 0.874 152 T HN 0.194 nan 8.240 nan 0.000 0.466 153 I N 0.889 121.442 120.570 -0.029 0.000 2.226 153 I HA -0.121 4.049 4.170 0.001 0.000 0.245 153 I C 2.686 178.747 176.117 -0.093 0.000 1.100 153 I CA 0.927 62.179 61.300 -0.081 0.000 1.374 153 I CB -0.323 37.613 38.000 -0.106 0.000 1.057 153 I HN 0.158 nan 8.210 nan 0.000 0.413 154 V N 0.583 120.476 119.914 -0.034 0.000 2.358 154 V HA -0.254 3.866 4.120 0.001 0.000 0.246 154 V C 1.906 177.880 176.094 -0.201 0.000 1.047 154 V CA 1.893 64.153 62.300 -0.067 0.000 1.035 154 V CB -0.578 31.299 31.823 0.089 0.000 0.658 154 V HN 0.387 nan 8.190 nan 0.000 0.452 155 D N -0.116 120.215 120.400 -0.116 0.000 2.194 155 D HA -0.055 4.586 4.640 0.001 0.000 0.204 155 D C 1.751 177.967 176.300 -0.140 0.000 0.964 155 D CA 0.872 54.794 54.000 -0.130 0.000 0.846 155 D CB -0.160 40.623 40.800 -0.029 0.000 0.962 155 D HN 0.378 nan 8.370 nan 0.000 0.490 156 N N -0.717 117.914 118.700 -0.114 0.000 2.348 156 N HA 0.039 4.780 4.740 0.001 0.000 0.183 156 N C 1.500 176.942 175.510 -0.114 0.000 1.094 156 N CA 0.143 53.138 53.050 -0.092 0.000 0.885 156 N CB 1.143 39.593 38.487 -0.062 0.000 1.065 156 N HN 0.035 nan 8.380 nan 0.000 0.472 157 V N 0.461 120.284 119.914 -0.150 0.000 2.939 157 V HA 0.160 4.280 4.120 0.001 0.000 0.228 157 V C 2.096 178.060 176.094 -0.217 0.000 1.162 157 V CA 0.247 62.441 62.300 -0.177 0.000 1.222 157 V CB -0.315 31.399 31.823 -0.182 0.000 1.053 157 V HN 0.022 nan 8.190 nan 0.000 0.504 158 L N 0.825 121.932 121.223 -0.193 0.000 2.083 158 L HA -0.125 4.216 4.340 0.001 0.000 0.209 158 L C 2.592 179.367 176.870 -0.157 0.000 1.083 158 L CA 1.692 56.471 54.840 -0.101 0.000 0.752 158 L CB -0.722 41.283 42.059 -0.088 0.000 0.899 158 L HN 0.432 nan 8.230 nan 0.000 0.433 159 A N -0.695 121.877 122.820 -0.414 0.000 2.119 159 A HA -0.114 4.207 4.320 0.001 0.000 0.217 159 A C 2.204 179.675 177.584 -0.189 0.000 1.153 159 A CA 1.118 52.825 52.037 -0.550 0.000 0.692 159 A CB -0.120 18.355 19.000 -0.875 0.000 0.799 159 A HN 0.161 nan 8.150 nan 0.000 0.458 160 K N -0.044 120.257 120.400 -0.166 0.000 2.099 160 K HA 0.221 4.542 4.320 0.001 0.000 0.203 160 K C 1.705 178.212 176.600 -0.154 0.000 1.047 160 K CA 0.877 57.113 56.287 -0.085 0.000 0.963 160 K CB -0.657 31.822 32.500 -0.035 0.000 0.759 160 K HN 0.535 nan 8.250 nan 0.000 0.451 161 I N -0.182 120.121 120.570 -0.446 0.000 2.179 161 I HA -0.247 3.924 4.170 0.001 0.000 0.242 161 I C 0.648 176.424 176.117 -0.568 0.000 1.088 161 I CA 1.370 62.152 61.300 -0.863 0.000 1.357 161 I CB -0.130 37.138 38.000 -1.221 0.000 1.051 161 I HN 0.041 nan 8.210 nan 0.000 0.409 162 Y N 0.505 120.726 120.300 -0.132 0.000 2.839 162 Y HA 0.492 5.044 4.550 0.003 0.000 0.361 162 Y C 1.585 177.526 175.900 0.069 0.000 1.008 162 Y CA -0.270 57.837 58.100 0.012 0.000 1.534 162 Y CB -0.298 38.176 38.460 0.024 0.000 1.395 162 Y HN -0.001 nan 8.280 nan 0.000 0.534 163 A N 0.663 123.566 122.820 0.139 0.000 1.873 163 A HA -0.255 4.066 4.320 0.001 0.000 0.218 163 A C 2.247 179.947 177.584 0.192 0.000 1.193 163 A CA 1.936 54.066 52.037 0.155 0.000 0.629 163 A CB -0.197 18.866 19.000 0.104 0.000 0.826 163 A HN 0.518 nan 8.150 nan 0.000 0.447 164 K N -0.641 119.856 120.400 0.162 0.000 2.025 164 K HA -0.024 4.297 4.320 0.001 0.000 0.207 164 K C 1.899 178.587 176.600 0.146 0.000 1.049 164 K CA 1.535 57.904 56.287 0.136 0.000 0.933 164 K CB -0.373 32.194 32.500 0.110 0.000 0.714 164 K HN 0.546 nan 8.250 nan 0.000 0.438 165 I N 0.019 120.700 120.570 0.185 0.000 2.163 165 I HA -0.322 3.849 4.170 0.001 0.000 0.243 165 I C 2.378 178.592 176.117 0.161 0.000 1.085 165 I CA 1.370 62.770 61.300 0.166 0.000 1.347 165 I CB -0.356 37.760 38.000 0.194 0.000 1.044 165 I HN 0.167 nan 8.210 nan 0.000 0.408 166 Y N 2.384 122.736 120.300 0.087 0.000 2.181 166 Y HA -0.266 4.284 4.550 -0.001 0.000 0.288 166 Y C 2.378 178.306 175.900 0.045 0.000 1.146 166 Y CA 1.739 59.875 58.100 0.060 0.000 1.164 166 Y CB -0.354 38.149 38.460 0.070 0.000 0.982 166 Y HN 0.195 nan 8.280 nan 0.000 0.515 167 N N -0.288 118.479 118.700 0.111 0.000 2.381 167 N HA -0.144 4.596 4.740 0.001 0.000 0.182 167 N C 1.983 177.469 175.510 -0.038 0.000 1.025 167 N CA 1.339 54.399 53.050 0.017 0.000 0.888 167 N CB -0.536 38.004 38.487 0.088 0.000 0.965 167 N HN 0.535 nan 8.380 nan 0.000 0.438 168 S N -0.092 115.599 115.700 -0.015 0.000 2.489 168 S HA 0.073 4.544 4.470 0.001 0.000 0.228 168 S C 0.854 175.421 174.600 -0.056 0.000 0.995 168 S CA -0.153 58.036 58.200 -0.019 0.000 0.934 168 S CB -0.215 62.994 63.200 0.015 0.000 0.771 168 S HN 0.120 nan 8.310 nan 0.000 0.522 169 L N 3.357 124.511 121.223 -0.115 0.000 2.426 169 L HA 0.296 4.637 4.340 0.001 0.000 0.271 169 L C 0.698 177.484 176.870 -0.141 0.000 1.169 169 L CA -0.704 54.057 54.840 -0.132 0.000 0.836 169 L CB 0.092 42.037 42.059 -0.190 0.000 1.112 169 L HN 0.399 nan 8.230 nan 0.000 0.465 170 N N 2.053 120.699 118.700 -0.090 0.000 2.366 170 N HA 0.053 4.794 4.740 0.001 0.000 0.277 170 N C 0.482 175.943 175.510 -0.083 0.000 1.275 170 N CA -0.438 52.568 53.050 -0.075 0.000 0.964 170 N CB 0.557 39.018 38.487 -0.043 0.000 1.167 170 N HN 0.484 nan 8.380 nan 0.000 0.568 171 K N -0.511 119.854 120.400 -0.058 0.000 2.025 171 K HA -0.188 4.133 4.320 0.001 0.000 0.207 171 K C 1.613 178.196 176.600 -0.028 0.000 1.049 171 K CA 1.305 57.563 56.287 -0.048 0.000 0.933 171 K CB -0.197 32.284 32.500 -0.032 0.000 0.714 171 K HN 0.727 nan 8.250 nan 0.000 0.438 172 E N 0.487 120.676 120.200 -0.019 0.000 2.130 172 E HA -0.276 4.075 4.350 0.001 0.000 0.196 172 E C 1.949 178.549 176.600 -0.001 0.000 0.998 172 E CA 1.595 57.992 56.400 -0.004 0.000 0.806 172 E CB 0.095 29.793 29.700 -0.003 0.000 0.738 172 E HN 0.392 nan 8.360 nan 0.000 0.459 173 Q N 0.058 119.847 119.800 -0.017 0.000 2.083 173 Q HA -0.099 4.242 4.340 0.001 0.000 0.198 173 Q C 2.175 178.170 176.000 -0.009 0.000 0.969 173 Q CA 1.342 57.136 55.803 -0.015 0.000 0.838 173 Q CB 0.063 28.783 28.738 -0.030 0.000 0.900 173 Q HN 0.149 nan 8.270 nan 0.000 0.436 174 K N 0.561 120.935 120.400 -0.043 0.000 2.097 174 K HA -0.166 4.155 4.320 0.001 0.000 0.206 174 K C 1.467 178.126 176.600 0.098 0.000 1.049 174 K CA 1.414 57.697 56.287 -0.007 0.000 0.933 174 K CB -0.006 32.428 32.500 -0.109 0.000 0.717 174 K HN 0.174 nan 8.250 nan 0.000 0.442 175 D N 0.709 121.152 120.400 0.072 0.000 2.178 175 D HA -0.136 4.505 4.640 0.001 0.000 0.202 175 D C 1.743 178.128 176.300 0.141 0.000 0.974 175 D CA 1.014 55.088 54.000 0.123 0.000 0.841 175 D CB -0.020 40.824 40.800 0.074 0.000 0.953 175 D HN -0.009 nan 8.370 nan 0.000 0.478 176 K N 0.924 121.369 120.400 0.075 0.000 2.026 176 K HA -0.116 4.205 4.320 0.001 0.000 0.208 176 K C 1.911 178.530 176.600 0.032 0.000 1.048 176 K CA 0.679 56.991 56.287 0.042 0.000 0.929 176 K CB -0.740 31.768 32.500 0.013 0.000 0.713 176 K HN 0.084 nan 8.250 nan 0.000 0.439 177 L N 0.232 121.489 121.223 0.057 0.000 2.042 177 L HA -0.141 4.199 4.340 0.001 0.000 0.210 177 L C 2.198 179.114 176.870 0.076 0.000 1.076 177 L CA 1.911 56.784 54.840 0.054 0.000 0.749 177 L CB -0.975 41.152 42.059 0.114 0.000 0.893 177 L HN 0.413 nan 8.230 nan 0.000 0.432 178 Y N 0.321 120.650 120.300 0.048 0.000 2.128 178 Y HA -0.256 4.294 4.550 0.001 0.000 0.284 178 Y C 2.673 178.593 175.900 0.033 0.000 1.154 178 Y CA 1.944 60.070 58.100 0.043 0.000 1.149 178 Y CB -0.288 38.198 38.460 0.044 0.000 0.976 178 Y HN 0.127 nan 8.280 nan 0.000 0.505 179 R N 0.169 120.589 120.500 -0.134 0.000 2.083 179 R HA -0.190 4.151 4.340 0.001 0.000 0.237 179 R C 1.841 178.007 176.300 -0.224 0.000 1.137 179 R CA 1.718 57.690 56.100 -0.214 0.000 0.951 179 R CB -0.619 29.667 30.300 -0.023 0.000 0.851 179 R HN 0.393 nan 8.270 nan 0.000 0.434 180 D N 0.208 120.524 120.400 -0.141 0.000 2.126 180 D HA -0.157 4.483 4.640 0.001 0.000 0.190 180 D C 1.972 178.191 176.300 -0.135 0.000 1.001 180 D CA 1.221 55.138 54.000 -0.138 0.000 0.841 180 D CB -0.354 40.374 40.800 -0.120 0.000 0.949 180 D HN -0.014 nan 8.370 nan 0.000 0.446 181 V N 0.547 120.410 119.914 -0.084 0.000 2.332 181 V HA -0.233 3.888 4.120 0.001 0.000 0.248 181 V C 2.387 178.479 176.094 -0.002 0.000 1.055 181 V CA 1.837 64.188 62.300 0.085 0.000 1.038 181 V CB -0.427 31.424 31.823 0.046 0.000 0.651 181 V HN 0.125 nan 8.190 nan 0.000 0.450 182 E N 0.421 120.457 120.200 -0.272 0.000 2.106 182 E HA -0.194 4.156 4.350 0.001 0.000 0.192 182 E C 2.101 178.630 176.600 -0.118 0.000 0.984 182 E CA 1.520 57.779 56.400 -0.235 0.000 0.806 182 E CB -0.199 29.228 29.700 -0.455 0.000 0.750 182 E HN 0.674 nan 8.360 nan 0.000 0.458 183 E N -0.364 119.751 120.200 -0.141 0.000 2.051 183 E HA -0.130 4.221 4.350 0.001 0.000 0.192 183 E C 2.155 178.688 176.600 -0.113 0.000 0.991 183 E CA 1.433 57.772 56.400 -0.102 0.000 0.799 183 E CB -0.098 29.534 29.700 -0.113 0.000 0.748 183 E HN 0.335 nan 8.360 nan 0.000 0.449 184 I N -0.278 120.162 120.570 -0.217 0.000 2.339 184 I HA -0.138 4.032 4.170 0.001 0.000 0.245 184 I C 0.655 176.559 176.117 -0.355 0.000 1.096 184 I CA 0.484 61.541 61.300 -0.404 0.000 1.408 184 I CB 0.177 37.692 38.000 -0.809 0.000 1.092 184 I HN -0.028 nan 8.210 nan 0.000 0.423 185 F N 2.628 122.575 119.950 -0.005 0.000 2.733 185 F HA 0.168 4.696 4.527 0.002 0.000 0.344 185 F C 0.443 176.317 175.800 0.123 0.000 1.179 185 F CA -0.579 57.448 58.000 0.045 0.000 1.316 185 F CB -1.157 37.836 39.000 -0.013 0.000 1.577 185 F HN 0.034 nan 8.300 nan 0.000 0.591 186 N N 1.504 120.326 118.700 0.203 0.000 2.503 186 N HA 0.307 5.048 4.740 0.001 0.000 0.267 186 N C -0.519 175.150 175.510 0.266 0.000 1.214 186 N CA -0.008 53.068 53.050 0.042 0.000 0.959 186 N CB 1.119 39.626 38.487 0.033 0.000 1.142 186 N HN 0.445 nan 8.380 nan 0.000 0.455 187 Y N -2.279 117.879 120.300 -0.238 0.000 2.713 187 Y HA 0.500 5.051 4.550 0.002 0.000 0.335 187 Y C -1.896 173.781 175.900 -0.373 0.000 1.222 187 Y CA -1.351 56.689 58.100 -0.101 0.000 1.061 187 Y CB 0.793 39.279 38.460 0.045 0.000 1.314 187 Y HN 0.328 nan 8.280 nan 0.000 0.453 188 Y N 1.865 122.115 120.300 -0.084 0.000 2.331 188 Y HA 0.579 5.130 4.550 0.001 0.000 0.338 188 Y C 0.165 176.107 175.900 0.071 0.000 0.992 188 Y CA -0.494 57.539 58.100 -0.113 0.000 1.121 188 Y CB 2.124 40.507 38.460 -0.128 0.000 1.184 188 Y HN 0.738 nan 8.280 nan 0.000 0.469 189 S N 4.483 120.245 115.700 0.104 0.000 2.537 189 S HA 0.712 5.183 4.470 0.001 0.000 0.301 189 S C -0.951 173.718 174.600 0.116 0.000 1.092 189 S CA -0.782 57.515 58.200 0.162 0.000 1.048 189 S CB 1.649 64.940 63.200 0.153 0.000 1.053 189 S HN 0.692 nan 8.310 nan 0.000 0.501 190 I N 1.629 122.267 120.570 0.113 0.000 2.441 190 I HA 0.657 4.828 4.170 0.001 0.000 0.295 190 I C -0.769 175.388 176.117 0.067 0.000 0.994 190 I CA -0.636 60.716 61.300 0.087 0.000 1.144 190 I CB 1.507 39.558 38.000 0.085 0.000 1.314 190 I HN 0.915 nan 8.210 nan 0.000 0.445 191 K N 4.980 125.411 120.400 0.052 0.000 2.502 191 K HA 0.469 4.790 4.320 0.001 0.000 0.257 191 K C -1.077 175.543 176.600 0.034 0.000 0.938 191 K CA -0.636 55.676 56.287 0.041 0.000 0.819 191 K CB 1.865 34.385 32.500 0.034 0.000 1.333 191 K HN 0.688 nan 8.250 nan 0.000 0.434 192 S N 3.255 118.972 115.700 0.029 0.000 2.545 192 S HA 0.238 4.709 4.470 0.001 0.000 0.275 192 S C 1.074 175.686 174.600 0.020 0.000 1.299 192 S CA -0.745 57.469 58.200 0.024 0.000 1.048 192 S CB 0.801 64.014 63.200 0.022 0.000 0.938 192 S HN 0.639 nan 8.310 nan 0.000 0.496 193 L N 1.561 122.794 121.223 0.018 0.000 2.341 193 L HA 0.187 4.528 4.340 0.001 0.000 0.214 193 L C 2.159 179.036 176.870 0.012 0.000 1.115 193 L CA 0.858 55.707 54.840 0.015 0.000 0.820 193 L CB -0.235 41.833 42.059 0.014 0.000 0.944 193 L HN 0.712 nan 8.230 nan 0.000 0.452 194 K N -1.534 118.874 120.400 0.012 0.000 2.438 194 K HA 0.210 4.531 4.320 0.001 0.000 0.206 194 K C 0.070 176.676 176.600 0.010 0.000 1.081 194 K CA -0.004 56.289 56.287 0.010 0.000 1.053 194 K CB 1.190 33.695 32.500 0.009 0.000 0.908 194 K HN 0.038 nan 8.250 nan 0.000 0.556 195 S N 0.055 115.762 115.700 0.012 0.000 2.564 195 S HA 0.505 4.976 4.470 0.001 0.000 0.274 195 S C -1.500 173.108 174.600 0.014 0.000 1.124 195 S CA -0.779 57.429 58.200 0.012 0.000 0.869 195 S CB 1.212 64.419 63.200 0.013 0.000 1.105 195 S HN 0.093 nan 8.310 nan 0.000 0.472 196 N N 0.000 118.708 118.700 0.013 0.000 1.763 196 N HA 0.000 4.741 4.740 0.001 0.000 0.220 196 N CA 0.000 53.058 53.050 0.013 0.000 0.885 196 N CB 0.000 38.494 38.487 0.012 0.000 1.341 196 N HN 0.000 nan 8.380 nan 0.000 0.667