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 1yhc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.981 174.900 0.134 0.000 0.946 2 G CA 0.000 45.233 45.100 0.222 0.000 0.502 3 L N 1.004 122.277 121.223 0.083 0.000 2.375 3 L HA 0.392 4.731 4.340 -0.000 0.000 0.271 3 L C 0.867 177.749 176.870 0.020 0.000 1.107 3 L CA -0.823 54.042 54.840 0.042 0.000 0.806 3 L CB 1.197 43.278 42.059 0.037 0.000 1.146 3 L HN 0.551 nan 8.230 nan 0.000 0.447 4 E N 2.338 122.536 120.200 -0.005 0.000 2.436 4 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 4 E C -0.839 175.764 176.600 0.004 0.000 1.063 4 E CA 0.321 56.713 56.400 -0.014 0.000 0.944 4 E CB 0.675 30.362 29.700 -0.023 0.000 0.950 4 E HN 0.418 nan 8.360 nan 0.000 0.444 5 K N 0.543 120.948 120.400 0.009 0.000 2.512 5 K HA 0.490 4.809 4.320 -0.000 0.000 0.263 5 K C -0.495 176.110 176.600 0.008 0.000 0.966 5 K CA -0.628 55.666 56.287 0.013 0.000 0.851 5 K CB 2.397 34.912 32.500 0.025 0.000 1.395 5 K HN 0.385 nan 8.250 nan 0.000 0.440 6 T N -0.599 113.957 114.554 0.003 0.000 2.654 6 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 6 T C -1.419 173.280 174.700 -0.002 0.000 1.062 6 T CA -0.664 61.434 62.100 -0.002 0.000 1.041 6 T CB 1.315 70.178 68.868 -0.009 0.000 1.417 6 T HN 0.389 nan 8.240 nan 0.000 0.510 7 V N 1.453 121.364 119.914 -0.004 0.000 2.617 7 V HA 0.613 4.733 4.120 -0.000 0.000 0.298 7 V C 1.118 177.207 176.094 -0.009 0.000 1.048 7 V CA -0.546 61.750 62.300 -0.006 0.000 0.964 7 V CB 1.244 33.064 31.823 -0.006 0.000 1.004 7 V HN 0.928 nan 8.190 nan 0.000 0.466 8 K N 1.524 121.917 120.400 -0.012 0.000 2.283 8 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 8 K C 0.540 177.131 176.600 -0.015 0.000 1.048 8 K CA 1.601 57.881 56.287 -0.012 0.000 0.948 8 K CB 0.129 32.621 32.500 -0.014 0.000 0.742 8 K HN 1.000 nan 8.250 nan 0.000 0.458 9 E N -0.637 119.551 120.200 -0.021 0.000 2.429 9 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 9 E C -1.510 175.063 176.600 -0.046 0.000 1.068 9 E CA -1.030 55.354 56.400 -0.027 0.000 0.837 9 E CB 0.852 30.534 29.700 -0.030 0.000 1.357 9 E HN -0.234 nan 8.360 nan 0.000 0.455 10 K N 1.129 121.493 120.400 -0.060 0.000 2.484 10 K HA 0.178 4.497 4.320 -0.000 0.000 0.280 10 K C -0.502 176.016 176.600 -0.136 0.000 1.013 10 K CA 0.398 56.613 56.287 -0.120 0.000 1.029 10 K CB 0.248 32.671 32.500 -0.129 0.000 0.902 10 K HN 0.294 nan 8.250 nan 0.000 0.481 11 L N 2.121 123.249 121.223 -0.159 0.000 2.365 11 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 11 L C -0.176 176.511 176.870 -0.304 0.000 1.000 11 L CA -0.677 54.032 54.840 -0.218 0.000 0.819 11 L CB 2.031 44.037 42.059 -0.087 0.000 1.284 11 L HN 0.713 nan 8.230 nan 0.000 0.418 12 S N 1.398 116.791 115.700 -0.512 0.000 2.542 12 S HA 0.855 5.325 4.470 -0.000 0.000 0.293 12 S C -1.026 173.158 174.600 -0.693 0.000 1.089 12 S CA -0.639 57.324 58.200 -0.394 0.000 0.961 12 S CB 1.736 64.818 63.200 -0.196 0.000 1.062 12 S HN 0.317 nan 8.310 nan 0.000 0.483 13 F N 0.298 120.291 119.950 0.072 0.000 2.613 13 F HA 0.700 5.226 4.527 -0.000 0.000 0.310 13 F C -0.115 175.717 175.800 0.053 0.000 1.085 13 F CA -0.584 57.480 58.000 0.107 0.000 0.945 13 F CB 2.272 41.434 39.000 0.270 0.000 1.298 13 F HN 0.904 nan 8.300 nan 0.000 0.455 14 E N 0.587 120.894 120.200 0.179 0.000 2.412 14 E HA 0.853 5.203 4.350 -0.000 0.000 0.279 14 E C -0.871 175.615 176.600 -0.190 0.000 0.984 14 E CA -1.362 55.011 56.400 -0.044 0.000 0.788 14 E CB 2.693 32.396 29.700 0.005 0.000 1.277 14 E HN 0.988 nan 8.360 nan 0.000 0.455 15 G N -0.000 108.412 108.800 -0.646 0.000 2.337 15 G HA2 0.262 4.222 3.960 -0.000 0.000 0.298 15 G HA3 0.262 4.222 3.960 -0.000 0.000 0.298 15 G C -1.384 173.223 174.900 -0.488 0.000 1.335 15 G CA -0.398 44.397 45.100 -0.508 0.000 0.875 15 G HN 0.640 nan 8.290 nan 0.000 0.579 16 V N 0.084 119.915 119.914 -0.138 0.000 2.963 16 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 16 V C 1.221 177.277 176.094 -0.064 0.000 1.077 16 V CA 0.910 63.188 62.300 -0.038 0.000 1.124 16 V CB 1.286 33.139 31.823 0.048 0.000 0.987 16 V HN 1.735 nan 8.190 nan 0.000 0.487 17 G N 4.353 113.126 108.800 -0.045 0.000 2.348 17 G HA2 0.389 4.349 3.960 -0.000 0.000 0.312 17 G HA3 0.389 4.349 3.960 -0.000 0.000 0.312 17 G C 0.610 175.469 174.900 -0.068 0.000 1.126 17 G CA -0.338 44.730 45.100 -0.052 0.000 0.865 17 G HN 0.923 nan 8.290 nan 0.000 0.474 18 I N 1.106 121.596 120.570 -0.133 0.000 2.335 18 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 18 I C 1.883 177.868 176.117 -0.219 0.000 1.129 18 I CA 1.114 62.287 61.300 -0.212 0.000 1.402 18 I CB 0.215 38.014 38.000 -0.333 0.000 1.069 18 I HN 0.554 nan 8.210 nan 0.000 0.424 19 H N -0.576 118.462 119.070 -0.052 0.000 2.388 19 H HA 0.021 4.576 4.556 -0.001 0.000 0.304 19 H C 2.352 177.646 175.328 -0.057 0.000 1.049 19 H CA 1.898 57.910 56.048 -0.059 0.000 1.371 19 H CB -0.542 29.186 29.762 -0.057 0.000 1.436 19 H HN 0.395 nan 8.280 nan 0.000 0.544 20 T N -2.251 112.346 114.554 0.073 0.000 2.985 20 T HA 0.081 4.430 4.350 -0.000 0.000 0.266 20 T C 1.859 176.567 174.700 0.014 0.000 1.076 20 T CA 1.140 63.254 62.100 0.024 0.000 1.135 20 T CB -0.357 68.516 68.868 0.007 0.000 0.890 20 T HN 0.508 nan 8.240 nan 0.000 0.480 21 G N 1.413 110.219 108.800 0.011 0.000 2.168 21 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 21 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 21 G C -0.227 174.694 174.900 0.034 0.000 0.977 21 G CA 0.362 45.469 45.100 0.012 0.000 0.659 21 G HN 0.710 nan 8.290 nan 0.000 0.533 22 E N -1.107 119.114 120.200 0.035 0.000 2.250 22 E HA 0.566 4.915 4.350 -0.000 0.000 0.269 22 E C -0.620 176.038 176.600 0.097 0.000 1.018 22 E CA -1.096 55.344 56.400 0.066 0.000 0.873 22 E CB 1.254 30.980 29.700 0.043 0.000 1.134 22 E HN 0.212 nan 8.360 nan 0.000 0.403 23 Y N 1.638 121.944 120.300 0.009 0.000 2.316 23 Y HA 0.196 4.745 4.550 -0.000 0.000 0.331 23 Y C -0.208 175.708 175.900 0.027 0.000 1.083 23 Y CA -0.003 58.109 58.100 0.019 0.000 1.206 23 Y CB 0.737 39.207 38.460 0.017 0.000 1.195 23 Y HN 0.527 nan 8.280 nan 0.000 0.497 24 S N 5.213 120.740 115.700 -0.290 0.000 2.627 24 S HA 0.671 5.140 4.470 -0.000 0.000 0.283 24 S C -1.399 173.093 174.600 -0.180 0.000 1.127 24 S CA -1.234 56.891 58.200 -0.126 0.000 0.863 24 S CB 2.410 65.574 63.200 -0.060 0.000 1.121 24 S HN 0.658 nan 8.310 nan 0.000 0.479 25 K N 0.714 121.103 120.400 -0.019 0.000 2.422 25 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 25 K C -1.791 174.862 176.600 0.089 0.000 0.933 25 K CA -0.863 55.445 56.287 0.035 0.000 0.798 25 K CB 1.418 33.964 32.500 0.077 0.000 1.238 25 K HN 0.770 nan 8.250 nan 0.000 0.428 26 L N 4.700 126.008 121.223 0.142 0.000 2.342 26 L HA 0.600 4.939 4.340 -0.000 0.000 0.271 26 L C -0.563 176.380 176.870 0.121 0.000 1.008 26 L CA -1.088 53.853 54.840 0.169 0.000 0.818 26 L CB 1.862 44.076 42.059 0.258 0.000 1.296 26 L HN 0.573 nan 8.230 nan 0.000 0.427 27 I N 3.647 124.250 120.570 0.056 0.000 2.503 27 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 27 I C -0.540 175.439 176.117 -0.230 0.000 1.059 27 I CA -0.262 60.967 61.300 -0.120 0.000 1.081 27 I CB 2.106 40.011 38.000 -0.158 0.000 1.210 27 I HN 0.430 nan 8.210 nan 0.000 0.450 28 I N 5.647 126.112 120.570 -0.176 0.000 2.322 28 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 28 I C 0.075 176.051 176.117 -0.235 0.000 1.060 28 I CA -0.299 60.923 61.300 -0.130 0.000 1.309 28 I CB 0.131 38.133 38.000 0.004 0.000 1.415 28 I HN 0.437 nan 8.210 nan 0.000 0.492 29 H N 6.935 125.991 119.070 -0.024 0.000 2.473 29 H HA 0.333 4.889 4.556 -0.001 0.000 0.327 29 H C -2.302 173.000 175.328 -0.042 0.000 1.105 29 H CA -2.022 54.005 56.048 -0.035 0.000 1.280 29 H CB 1.394 31.127 29.762 -0.048 0.000 1.450 29 H HN 0.245 nan 8.280 nan 0.000 0.492 30 P HA 0.076 nan 4.420 nan 0.000 0.272 30 P C -0.117 177.191 177.300 0.014 0.000 1.223 30 P CA 0.059 63.173 63.100 0.025 0.000 0.784 30 P CB 1.089 32.797 31.700 0.013 0.000 0.923 31 E N 0.912 121.105 120.200 -0.013 0.000 2.408 31 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 31 E C -0.437 176.140 176.600 -0.037 0.000 0.935 31 E CA -0.841 55.537 56.400 -0.035 0.000 0.775 31 E CB 1.935 31.603 29.700 -0.054 0.000 1.277 31 E HN 0.427 nan 8.360 nan 0.000 0.455 32 K N 0.365 120.738 120.400 -0.046 0.000 2.118 32 K HA 0.353 4.673 4.320 -0.000 0.000 0.240 32 K C -0.235 176.340 176.600 -0.042 0.000 1.035 32 K CA -0.566 55.697 56.287 -0.040 0.000 0.899 32 K CB 0.464 32.939 32.500 -0.041 0.000 1.085 32 K HN 0.119 nan 8.250 nan 0.000 0.498 33 E N -0.352 119.827 120.200 -0.034 0.000 2.437 33 E HA 0.108 4.457 4.350 -0.000 0.000 0.263 33 E C 0.805 177.381 176.600 -0.041 0.000 1.030 33 E CA 1.640 58.020 56.400 -0.033 0.000 0.934 33 E CB 0.140 29.826 29.700 -0.024 0.000 0.943 33 E HN 0.838 nan 8.360 nan 0.000 0.444 34 G N 2.046 110.821 108.800 -0.042 0.000 2.162 34 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.260 34 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.260 34 G C 1.076 175.939 174.900 -0.062 0.000 0.976 34 G CA 0.716 45.788 45.100 -0.046 0.000 0.655 34 G HN 0.542 nan 8.290 nan 0.000 0.533 35 T N 0.017 114.528 114.554 -0.073 0.000 2.851 35 T HA 0.422 4.772 4.350 -0.000 0.000 0.262 35 T C 1.871 176.506 174.700 -0.108 0.000 1.043 35 T CA 1.901 63.942 62.100 -0.098 0.000 1.140 35 T CB -0.258 68.548 68.868 -0.104 0.000 0.872 35 T HN 2.218 nan 8.240 nan 0.000 0.446 36 G N 1.218 109.958 108.800 -0.100 0.000 2.728 36 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.294 36 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.294 36 G C -0.929 173.871 174.900 -0.166 0.000 1.342 36 G CA -0.908 44.117 45.100 -0.126 0.000 0.866 36 G HN 0.291 nan 8.290 nan 0.000 0.534 37 I N 1.604 122.026 120.570 -0.246 0.000 2.331 37 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 37 I C 0.935 176.875 176.117 -0.295 0.000 0.998 37 I CA -0.112 61.004 61.300 -0.307 0.000 1.267 37 I CB 0.994 38.716 38.000 -0.464 0.000 1.386 37 I HN 0.897 nan 8.210 nan 0.000 0.476 38 R N 4.384 124.709 120.500 -0.292 0.000 2.680 38 R HA 0.651 4.990 4.340 -0.000 0.000 0.269 38 R C -1.876 174.273 176.300 -0.251 0.000 1.026 38 R CA -0.734 55.251 56.100 -0.190 0.000 0.889 38 R CB 1.432 31.705 30.300 -0.045 0.000 1.241 38 R HN 0.115 nan 8.270 nan 0.000 0.463 39 F N 0.822 120.771 119.950 -0.001 0.000 2.450 39 F HA 0.629 5.155 4.527 -0.001 0.000 0.328 39 F C -0.346 175.515 175.800 0.102 0.000 1.068 39 F CA -0.781 57.239 58.000 0.034 0.000 1.007 39 F CB 1.472 40.451 39.000 -0.034 0.000 1.251 39 F HN 0.445 nan 8.300 nan 0.000 0.492 40 F N 2.361 122.351 119.950 0.066 0.000 2.573 40 F HA 0.525 5.051 4.527 -0.001 0.000 0.316 40 F C -1.106 174.641 175.800 -0.088 0.000 1.148 40 F CA -0.814 57.079 58.000 -0.178 0.000 0.940 40 F CB 1.349 40.142 39.000 -0.344 0.000 1.214 40 F HN 0.395 nan 8.300 nan 0.000 0.448 41 K N 5.192 125.140 120.400 -0.753 0.000 2.565 41 K HA 0.285 4.605 4.320 -0.000 0.000 0.251 41 K C -0.792 175.422 176.600 -0.643 0.000 0.956 41 K CA -0.539 55.427 56.287 -0.536 0.000 0.809 41 K CB 1.048 33.409 32.500 -0.232 0.000 1.267 41 K HN 0.752 nan 8.250 nan 0.000 0.438 42 N N 2.724 121.107 118.700 -0.528 0.000 2.714 42 N HA -0.218 4.521 4.740 -0.000 0.000 0.252 42 N C 0.478 175.733 175.510 -0.424 0.000 1.014 42 N CA 1.726 54.557 53.050 -0.365 0.000 0.735 42 N CB -1.114 37.243 38.487 -0.216 0.000 0.924 42 N HN 1.127 nan 8.380 nan 0.000 0.540 43 G N -2.803 105.571 108.800 -0.711 0.000 2.162 43 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.260 43 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.260 43 G C -0.014 174.701 174.900 -0.309 0.000 0.976 43 G CA 0.431 45.312 45.100 -0.365 0.000 0.655 43 G HN 0.501 nan 8.290 nan 0.000 0.533 44 V N 0.416 120.000 119.914 -0.550 0.000 2.495 44 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 44 V C -0.298 175.682 176.094 -0.191 0.000 1.031 44 V CA -1.183 60.994 62.300 -0.205 0.000 0.871 44 V CB 1.559 33.310 31.823 -0.120 0.000 0.988 44 V HN 0.223 nan 8.190 nan 0.000 0.432 45 Y N 4.672 125.081 120.300 0.182 0.000 2.327 45 Y HA 0.570 5.119 4.550 -0.001 0.000 0.336 45 Y C 0.340 176.261 175.900 0.035 0.000 1.035 45 Y CA -0.322 57.885 58.100 0.178 0.000 1.165 45 Y CB 1.225 39.770 38.460 0.142 0.000 1.181 45 Y HN 0.438 nan 8.280 nan 0.000 0.494 46 I N 6.737 127.360 120.570 0.088 0.000 2.390 46 I HA 0.309 4.478 4.170 -0.000 0.000 0.283 46 I C -2.561 173.387 176.117 -0.281 0.000 1.016 46 I CA -2.376 58.808 61.300 -0.193 0.000 1.151 46 I CB 1.396 39.362 38.000 -0.057 0.000 1.293 46 I HN 0.332 nan 8.210 nan 0.000 0.458 47 P HA 0.020 nan 4.420 nan 0.000 0.268 47 P C -0.164 176.987 177.300 -0.249 0.000 1.205 47 P CA -0.225 62.590 63.100 -0.474 0.000 0.771 47 P CB 0.759 32.106 31.700 -0.588 0.000 0.858 48 A N 4.695 127.456 122.820 -0.098 0.000 3.063 48 A HA 0.198 4.518 4.320 -0.000 0.000 0.263 48 A C 0.269 177.816 177.584 -0.061 0.000 1.736 48 A CA 0.092 52.131 52.037 0.002 0.000 1.408 48 A CB -0.840 18.112 19.000 -0.080 0.000 1.108 48 A HN 0.443 nan 8.150 nan 0.000 0.621 49 R N -0.713 119.811 120.500 0.040 0.000 2.795 49 R HA 0.374 4.713 4.340 -0.000 0.000 0.275 49 R C 0.759 177.082 176.300 0.038 0.000 0.981 49 R CA -0.614 55.500 56.100 0.022 0.000 0.917 49 R CB 0.938 31.247 30.300 0.015 0.000 1.202 49 R HN 0.769 nan 8.270 nan 0.000 0.469 50 H N 0.013 119.101 119.070 0.031 0.000 2.457 50 H HA -0.091 4.464 4.556 -0.000 0.000 0.297 50 H C 0.615 175.909 175.328 -0.056 0.000 1.092 50 H CA 1.684 57.727 56.048 -0.009 0.000 1.309 50 H CB 0.081 29.819 29.762 -0.040 0.000 1.382 50 H HN 0.618 nan 8.280 nan 0.000 0.535 51 E N 0.104 119.980 120.200 -0.541 0.000 2.338 51 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 51 E C 0.449 176.682 176.600 -0.613 0.000 1.007 51 E CA 0.948 57.015 56.400 -0.555 0.000 0.849 51 E CB -0.133 29.068 29.700 -0.831 0.000 0.774 51 E HN 0.661 nan 8.360 nan 0.000 0.506 52 F N -0.403 119.466 119.950 -0.135 0.000 2.641 52 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 52 F C 0.323 176.098 175.800 -0.041 0.000 1.098 52 F CA -0.398 57.551 58.000 -0.085 0.000 1.318 52 F CB 0.367 39.292 39.000 -0.126 0.000 1.035 52 F HN -0.254 nan 8.300 nan 0.000 0.551 53 V N 1.828 121.787 119.914 0.075 0.000 2.572 53 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 53 V C 1.059 177.180 176.094 0.044 0.000 1.039 53 V CA 0.173 62.504 62.300 0.051 0.000 1.055 53 V CB 1.273 33.120 31.823 0.039 0.000 0.969 53 V HN 0.244 nan 8.190 nan 0.000 0.482 54 V N 1.189 121.134 119.914 0.052 0.000 3.548 54 V HA 0.454 4.573 4.120 -0.000 0.000 0.279 54 V C 0.202 176.364 176.094 0.113 0.000 1.446 54 V CA 0.279 62.618 62.300 0.065 0.000 1.023 54 V CB -0.327 31.533 31.823 0.062 0.000 0.820 54 V HN 0.903 nan 8.190 nan 0.000 0.438 55 H N 0.318 119.368 119.070 -0.034 0.000 3.086 55 H HA 0.597 5.152 4.556 -0.000 0.000 0.353 55 H C 0.096 175.390 175.328 -0.057 0.000 1.134 55 H CA 0.615 56.637 56.048 -0.044 0.000 1.248 55 H CB 2.308 32.036 29.762 -0.057 0.000 1.878 55 H HN 0.126 nan 8.280 nan 0.000 0.527 56 T N 0.195 114.445 114.554 -0.508 0.000 3.209 56 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 56 T C -0.196 174.299 174.700 -0.341 0.000 0.977 56 T CA -0.517 61.405 62.100 -0.297 0.000 0.922 56 T CB -0.648 68.141 68.868 -0.131 0.000 1.152 56 T HN 0.596 nan 8.240 nan 0.000 0.527 57 N N 2.969 121.252 118.700 -0.694 0.000 2.437 57 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 57 N C -0.339 175.078 175.510 -0.156 0.000 1.041 57 N CA -0.702 52.089 53.050 -0.432 0.000 0.940 57 N CB 0.144 38.436 38.487 -0.326 0.000 1.133 57 N HN 0.280 nan 8.380 nan 0.000 0.506 58 H N -1.185 117.944 119.070 0.099 0.000 3.642 58 H HA -0.187 4.369 4.556 -0.001 0.000 0.185 58 H C -0.324 175.170 175.328 0.276 0.000 0.992 58 H CA 1.218 57.371 56.048 0.175 0.000 1.216 58 H CB -1.630 28.170 29.762 0.063 0.000 1.055 58 H HN 0.689 nan 8.280 nan 0.000 0.351 59 S N -1.676 114.120 115.700 0.161 0.000 2.633 59 S HA 0.429 4.898 4.470 -0.000 0.000 0.271 59 S C -0.628 173.773 174.600 -0.332 0.000 1.112 59 S CA -0.427 57.703 58.200 -0.116 0.000 0.828 59 S CB 2.551 65.829 63.200 0.129 0.000 1.086 59 S HN 0.119 nan 8.310 nan 0.000 0.461 60 T N 2.566 116.835 114.554 -0.474 0.000 2.756 60 T HA 0.615 4.964 4.350 -0.000 0.000 0.290 60 T C -1.470 173.134 174.700 -0.160 0.000 0.985 60 T CA -0.427 61.495 62.100 -0.297 0.000 0.955 60 T CB 0.573 69.260 68.868 -0.300 0.000 0.930 60 T HN 0.557 nan 8.240 nan 0.000 0.451 61 D N 2.860 123.218 120.400 -0.070 0.000 2.248 61 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 61 D C -0.145 176.118 176.300 -0.061 0.000 1.027 61 D CA -0.495 53.464 54.000 -0.070 0.000 0.853 61 D CB 1.796 42.590 40.800 -0.009 0.000 1.243 61 D HN 0.315 nan 8.370 nan 0.000 0.462 62 L N 0.333 121.485 121.223 -0.118 0.000 2.319 62 L HA 0.891 5.230 4.340 -0.000 0.000 0.267 62 L C 0.718 177.575 176.870 -0.022 0.000 1.011 62 L CA -0.802 54.002 54.840 -0.061 0.000 0.818 62 L CB 2.180 44.152 42.059 -0.145 0.000 1.316 62 L HN 0.503 nan 8.230 nan 0.000 0.432 70 K N 3.918 124.043 120.400 -0.458 0.000 3.077 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.264 70 K C 0.870 177.357 176.600 -0.187 0.000 1.008 70 K CA 1.147 57.181 56.287 -0.421 0.000 0.740 70 K CB -1.627 30.544 32.500 -0.548 0.000 1.273 70 K HN 1.817 nan 8.250 nan 0.000 0.477 71 G N -0.650 108.088 108.800 -0.105 0.000 2.179 71 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 71 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 71 G C -0.230 174.632 174.900 -0.064 0.000 0.977 71 G CA 0.417 45.474 45.100 -0.073 0.000 0.641 71 G HN 0.296 nan 8.290 nan 0.000 0.533 72 Q N 0.111 119.878 119.800 -0.056 0.000 2.322 72 Q HA 0.651 4.991 4.340 -0.000 0.000 0.265 72 Q C 0.350 176.328 176.000 -0.037 0.000 0.985 72 Q CA -0.270 55.495 55.803 -0.063 0.000 0.849 72 Q CB 1.602 30.282 28.738 -0.096 0.000 1.274 72 Q HN 0.587 nan 8.270 nan 0.000 0.449 73 R N 1.791 122.257 120.500 -0.057 0.000 2.740 73 R HA 0.748 5.088 4.340 -0.000 0.000 0.282 73 R C -0.353 175.887 176.300 -0.101 0.000 0.969 73 R CA -0.685 55.377 56.100 -0.063 0.000 0.918 73 R CB 1.843 32.108 30.300 -0.057 0.000 1.175 73 R HN 0.487 nan 8.270 nan 0.000 0.464 74 I N 1.988 122.473 120.570 -0.142 0.000 2.512 74 I HA 0.310 4.479 4.170 -0.000 0.000 0.287 74 I C -0.528 175.470 176.117 -0.198 0.000 1.069 74 I CA -0.771 60.413 61.300 -0.194 0.000 1.056 74 I CB 2.147 39.950 38.000 -0.328 0.000 1.229 74 I HN 0.336 nan 8.210 nan 0.000 0.429 75 K N 3.222 123.539 120.400 -0.139 0.000 2.098 75 K HA 0.528 4.848 4.320 -0.000 0.000 0.261 75 K C -0.125 176.409 176.600 -0.110 0.000 0.987 75 K CA -0.489 55.737 56.287 -0.101 0.000 0.916 75 K CB 1.097 33.572 32.500 -0.042 0.000 1.039 75 K HN 0.676 nan 8.250 nan 0.000 0.455 76 T N -0.580 113.916 114.554 -0.097 0.000 3.655 76 T HA -0.102 4.248 4.350 -0.000 0.000 0.396 76 T C 0.574 175.183 174.700 -0.153 0.000 0.764 76 T CA 0.724 62.746 62.100 -0.129 0.000 2.058 76 T CB -1.849 66.958 68.868 -0.101 0.000 1.737 76 T HN 0.596 nan 8.240 nan 0.000 0.746 77 V N -0.937 118.871 119.914 -0.177 0.000 3.649 77 V HA 0.069 4.188 4.120 -0.000 0.000 0.275 77 V C 2.338 178.424 176.094 -0.012 0.000 1.281 77 V CA 0.915 63.146 62.300 -0.114 0.000 1.143 77 V CB 0.088 31.754 31.823 -0.263 0.000 0.892 77 V HN 0.754 nan 8.190 nan 0.000 0.441 78 E N 1.178 121.337 120.200 -0.068 0.000 2.118 78 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 78 E C 1.811 178.461 176.600 0.083 0.000 0.992 78 E CA 2.321 58.725 56.400 0.007 0.000 0.804 78 E CB -0.878 28.851 29.700 0.047 0.000 0.741 78 E HN 0.853 nan 8.360 nan 0.000 0.458 79 H N -0.096 119.003 119.070 0.049 0.000 2.372 79 H HA 0.019 4.574 4.556 -0.000 0.000 0.301 79 H C 2.249 177.669 175.328 0.154 0.000 1.065 79 H CA 0.737 56.875 56.048 0.149 0.000 1.364 79 H CB 0.146 30.209 29.762 0.500 0.000 1.406 79 H HN 0.122 nan 8.280 nan 0.000 0.521 80 I N 1.273 121.953 120.570 0.184 0.000 2.315 80 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 80 I C 1.903 177.999 176.117 -0.035 0.000 1.117 80 I CA 1.138 62.333 61.300 -0.174 0.000 1.404 80 I CB -0.295 37.433 38.000 -0.454 0.000 1.071 80 I HN 0.180 nan 8.210 nan 0.000 0.419 81 L N -0.746 120.512 121.223 0.059 0.000 2.093 81 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 81 L C 2.626 179.575 176.870 0.131 0.000 1.085 81 L CA 1.416 56.337 54.840 0.136 0.000 0.755 81 L CB -0.761 41.392 42.059 0.158 0.000 0.904 81 L HN 0.267 nan 8.230 nan 0.000 0.435 82 S N -0.300 115.355 115.700 -0.074 0.000 2.356 82 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 82 S C 1.984 176.538 174.600 -0.078 0.000 1.032 82 S CA 1.286 59.327 58.200 -0.264 0.000 1.005 82 S CB -0.091 62.498 63.200 -1.020 0.000 0.867 82 S HN 0.175 nan 8.310 nan 0.000 0.449 83 V N 2.227 122.183 119.914 0.071 0.000 2.343 83 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 83 V C 2.381 178.579 176.094 0.172 0.000 1.051 83 V CA 1.844 64.290 62.300 0.243 0.000 1.036 83 V CB -0.706 31.320 31.823 0.339 0.000 0.654 83 V HN 0.470 nan 8.190 nan 0.000 0.451 84 L N -0.813 120.487 121.223 0.128 0.000 2.046 84 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 84 L C 2.514 179.452 176.870 0.113 0.000 1.077 84 L CA 2.168 57.099 54.840 0.151 0.000 0.747 84 L CB -0.821 41.361 42.059 0.206 0.000 0.896 84 L HN 0.471 nan 8.230 nan 0.000 0.432 85 H N 0.191 119.146 119.070 -0.193 0.000 2.321 85 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 85 H C 2.439 177.611 175.328 -0.260 0.000 1.087 85 H CA 1.346 57.001 56.048 -0.655 0.000 1.319 85 H CB 0.179 29.533 29.762 -0.679 0.000 1.379 85 H HN 0.192 nan 8.280 nan 0.000 0.501 86 L N 0.424 121.626 121.223 -0.035 0.000 2.079 86 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 86 L C 2.011 178.964 176.870 0.139 0.000 1.081 86 L CA 0.893 55.740 54.840 0.013 0.000 0.752 86 L CB -0.087 42.011 42.059 0.065 0.000 0.896 86 L HN 0.362 nan 8.230 nan 0.000 0.433 87 L N -0.944 120.370 121.223 0.151 0.000 2.592 87 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 87 L C 0.459 177.390 176.870 0.101 0.000 1.127 87 L CA 0.016 54.938 54.840 0.137 0.000 0.884 87 L CB -0.138 41.983 42.059 0.102 0.000 1.065 87 L HN 0.231 nan 8.230 nan 0.000 0.457 88 E N 0.602 120.858 120.200 0.093 0.000 2.476 88 E HA -0.218 4.132 4.350 -0.000 0.000 0.251 88 E C -0.131 176.519 176.600 0.083 0.000 1.130 88 E CA 0.102 56.555 56.400 0.088 0.000 0.736 88 E CB -0.868 28.902 29.700 0.117 0.000 1.298 88 E HN 0.259 nan 8.360 nan 0.000 0.400 89 I N 1.454 122.083 120.570 0.098 0.000 2.436 89 I HA -0.004 4.166 4.170 -0.000 0.000 0.289 89 I C 1.961 178.162 176.117 0.139 0.000 1.083 89 I CA 0.961 62.314 61.300 0.088 0.000 1.372 89 I CB 0.514 38.556 38.000 0.071 0.000 1.408 89 I HN 0.121 nan 8.210 nan 0.000 0.516 90 T N 1.636 116.239 114.554 0.081 0.000 3.001 90 T HA 0.211 4.561 4.350 -0.000 0.000 0.251 90 T C 0.574 175.267 174.700 -0.011 0.000 1.040 90 T CA -0.100 62.042 62.100 0.070 0.000 0.985 90 T CB 0.245 69.129 68.868 0.027 0.000 1.011 90 T HN 0.460 nan 8.240 nan 0.000 0.509 91 N N 1.799 120.485 118.700 -0.022 0.000 2.549 91 N HA 0.545 5.285 4.740 -0.000 0.000 0.281 91 N C -1.231 174.248 175.510 -0.051 0.000 1.084 91 N CA -0.292 52.728 53.050 -0.051 0.000 0.862 91 N CB 2.639 41.100 38.487 -0.043 0.000 1.333 91 N HN 0.410 nan 8.380 nan 0.000 0.523 92 V N -1.160 118.708 119.914 -0.078 0.000 3.225 92 V HA 0.629 4.749 4.120 -0.000 0.000 0.293 92 V C -0.722 175.318 176.094 -0.090 0.000 1.405 92 V CA -0.674 61.586 62.300 -0.066 0.000 1.038 92 V CB 1.962 33.742 31.823 -0.072 0.000 1.123 92 V HN 0.340 nan 8.190 nan 0.000 0.447 93 T N 3.724 118.267 114.554 -0.019 0.000 2.786 93 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 93 T C -0.251 174.466 174.700 0.028 0.000 0.992 93 T CA -0.071 62.041 62.100 0.019 0.000 0.954 93 T CB 0.903 69.840 68.868 0.116 0.000 0.934 93 T HN 0.663 nan 8.240 nan 0.000 0.440 94 I N 3.434 123.931 120.570 -0.122 0.000 2.282 94 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 94 I C 0.755 176.956 176.117 0.140 0.000 1.090 94 I CA -0.529 60.716 61.300 -0.092 0.000 1.231 94 I CB 0.449 38.204 38.000 -0.409 0.000 1.434 94 I HN 0.603 nan 8.210 nan 0.000 0.487 95 E N 6.313 126.659 120.200 0.244 0.000 2.290 95 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 95 E C -1.216 175.521 176.600 0.227 0.000 1.035 95 E CA -0.427 56.173 56.400 0.332 0.000 0.873 95 E CB 1.099 31.068 29.700 0.448 0.000 1.029 95 E HN 0.336 nan 8.360 nan 0.000 0.419 96 V N 7.049 127.074 119.914 0.186 0.000 2.378 96 V HA 0.276 4.396 4.120 -0.000 0.000 0.288 96 V C 0.040 176.171 176.094 0.062 0.000 1.016 96 V CA -0.602 61.770 62.300 0.120 0.000 0.840 96 V CB 1.257 33.141 31.823 0.102 0.000 0.994 96 V HN 0.679 nan 8.190 nan 0.000 0.431 97 I N 5.385 125.995 120.570 0.066 0.000 2.316 97 I HA 0.722 4.891 4.170 -0.000 0.000 0.286 97 I C 0.838 176.975 176.117 0.033 0.000 1.107 97 I CA 0.270 61.598 61.300 0.047 0.000 1.219 97 I CB 0.538 38.580 38.000 0.070 0.000 1.455 97 I HN 0.869 nan 8.210 nan 0.000 0.498 98 G N 4.406 113.212 108.800 0.009 0.000 2.350 98 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.282 98 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.282 98 G C -0.432 174.456 174.900 -0.021 0.000 1.314 98 G CA -0.656 44.446 45.100 0.003 0.000 0.915 98 G HN 0.344 nan 8.290 nan 0.000 0.499 99 N N 0.470 119.155 118.700 -0.024 0.000 2.184 99 N HA 0.181 4.921 4.740 -0.000 0.000 0.206 99 N C 0.167 175.646 175.510 -0.052 0.000 1.151 99 N CA 0.781 53.806 53.050 -0.043 0.000 0.878 99 N CB 1.754 40.217 38.487 -0.039 0.000 1.014 99 N HN 0.739 nan 8.380 nan 0.000 0.512 100 E N 0.332 120.507 120.200 -0.041 0.000 2.390 100 E HA 0.215 4.565 4.350 -0.000 0.000 0.280 100 E C -1.139 175.444 176.600 -0.027 0.000 0.992 100 E CA -0.636 55.736 56.400 -0.046 0.000 0.790 100 E CB 1.649 31.331 29.700 -0.030 0.000 1.248 100 E HN -0.239 nan 8.360 nan 0.000 0.447 101 I N 3.040 123.596 120.570 -0.023 0.000 2.588 101 I HA 0.193 4.362 4.170 -0.000 0.000 0.283 101 I C -2.057 174.092 176.117 0.053 0.000 1.119 101 I CA -2.181 59.144 61.300 0.042 0.000 1.419 101 I CB -0.139 37.898 38.000 0.063 0.000 1.394 101 I HN 0.416 nan 8.210 nan 0.000 0.562 102 P HA 0.057 nan 4.420 nan 0.000 0.265 102 P C 0.826 178.163 177.300 0.063 0.000 1.193 102 P CA -0.000 63.118 63.100 0.031 0.000 0.765 102 P CB 0.806 32.522 31.700 0.028 0.000 0.823 103 I N 4.388 124.956 120.570 -0.004 0.000 2.876 103 I HA -0.077 4.093 4.170 -0.000 0.000 0.264 103 I C 1.149 177.255 176.117 -0.018 0.000 1.204 103 I CA 1.032 62.337 61.300 0.008 0.000 1.485 103 I CB -0.529 37.446 38.000 -0.042 0.000 1.103 103 I HN 0.370 nan 8.210 nan 0.000 0.446 104 L N -0.137 121.050 121.223 -0.060 0.000 6.412 104 L HA -0.409 3.930 4.340 -0.000 0.000 0.053 104 L C 1.061 177.900 176.870 -0.051 0.000 2.199 104 L CA 1.564 56.352 54.840 -0.086 0.000 1.611 104 L CB -1.618 40.308 42.059 -0.222 0.000 2.801 104 L HN 0.403 nan 8.230 nan 0.000 1.044 105 D N 0.920 121.288 120.400 -0.054 0.000 2.328 105 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 105 D C 1.238 177.513 176.300 -0.042 0.000 1.072 105 D CA 0.915 54.892 54.000 -0.038 0.000 0.850 105 D CB 0.648 41.432 40.800 -0.027 0.000 0.922 105 D HN 0.966 nan 8.370 nan 0.000 0.516 106 G N -0.009 108.785 108.800 -0.010 0.000 2.195 106 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 106 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 106 G C 0.412 175.317 174.900 0.009 0.000 0.984 106 G CA 0.502 45.617 45.100 0.025 0.000 0.633 106 G HN 0.864 nan 8.290 nan 0.000 0.525 107 S N -1.396 114.273 115.700 -0.050 0.000 2.801 107 S HA 0.745 5.215 4.470 -0.000 0.000 0.312 107 S C 1.138 175.662 174.600 -0.127 0.000 1.112 107 S CA 0.373 58.465 58.200 -0.181 0.000 0.943 107 S CB 1.620 64.714 63.200 -0.177 0.000 1.269 107 S HN 1.420 nan 8.310 nan 0.000 0.558 108 G N -0.779 107.864 108.800 -0.262 0.000 3.233 108 G HA2 0.090 4.050 3.960 -0.000 0.000 0.234 108 G HA3 0.090 4.050 3.960 -0.000 0.000 0.234 108 G C 0.849 175.840 174.900 0.151 0.000 1.137 108 G CA -0.402 44.780 45.100 0.137 0.000 0.763 108 G HN 0.722 nan 8.290 nan 0.000 0.549 109 W N 1.257 122.494 121.300 -0.105 0.000 2.317 109 W HA -0.190 4.470 4.660 -0.000 0.000 0.318 109 W C 1.787 178.348 176.519 0.070 0.000 1.227 109 W CA 1.740 59.084 57.345 -0.001 0.000 1.269 109 W CB 0.008 29.439 29.460 -0.050 0.000 1.155 109 W HN 0.422 nan 8.180 nan 0.000 0.484 110 E N -0.426 119.692 120.200 -0.137 0.000 2.077 110 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 110 E C 2.243 178.790 176.600 -0.090 0.000 0.989 110 E CA 1.811 58.090 56.400 -0.202 0.000 0.800 110 E CB -0.822 28.799 29.700 -0.132 0.000 0.746 110 E HN 0.314 nan 8.360 nan 0.000 0.452 111 F N -0.665 119.191 119.950 -0.157 0.000 2.075 111 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 111 F C 2.408 178.171 175.800 -0.061 0.000 1.113 111 F CA 0.879 58.713 58.000 -0.276 0.000 1.218 111 F CB -0.433 38.430 39.000 -0.227 0.000 0.984 111 F HN 0.156 nan 8.300 nan 0.000 0.472 112 Y N 1.502 121.843 120.300 0.069 0.000 2.128 112 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 112 Y C 2.444 178.255 175.900 -0.148 0.000 1.154 112 Y CA 1.731 59.823 58.100 -0.014 0.000 1.149 112 Y CB -0.445 38.014 38.460 -0.001 0.000 0.976 112 Y HN -0.026 nan 8.280 nan 0.000 0.505 113 E N 0.076 120.053 120.200 -0.372 0.000 2.077 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 113 E C 2.400 178.858 176.600 -0.238 0.000 0.989 113 E CA 1.157 57.268 56.400 -0.482 0.000 0.800 113 E CB -0.656 28.603 29.700 -0.735 0.000 0.746 113 E HN 0.570 nan 8.360 nan 0.000 0.452 114 A N 1.168 123.948 122.820 -0.067 0.000 1.873 114 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 114 A C 2.327 179.932 177.584 0.035 0.000 1.186 114 A CA 1.060 53.129 52.037 0.054 0.000 0.616 114 A CB -0.615 18.563 19.000 0.296 0.000 0.823 114 A HN 0.154 nan 8.150 nan 0.000 0.442 115 I N -1.090 119.516 120.570 0.060 0.000 2.252 115 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 115 I C 2.681 178.747 176.117 -0.085 0.000 1.102 115 I CA 1.420 62.729 61.300 0.015 0.000 1.385 115 I CB -0.338 37.685 38.000 0.038 0.000 1.064 115 I HN 0.359 nan 8.210 nan 0.000 0.414 116 R N 2.349 122.718 120.500 -0.218 0.000 2.105 116 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 116 R C 1.867 178.076 176.300 -0.151 0.000 1.135 116 R CA 1.724 57.661 56.100 -0.272 0.000 0.967 116 R CB -0.109 29.864 30.300 -0.545 0.000 0.861 116 R HN 0.409 nan 8.270 nan 0.000 0.442 117 K N -0.426 119.899 120.400 -0.124 0.000 2.504 117 K HA 0.124 4.443 4.320 -0.000 0.000 0.199 117 K C -0.249 176.322 176.600 -0.048 0.000 1.028 117 K CA -0.028 56.214 56.287 -0.074 0.000 1.164 117 K CB 0.150 32.611 32.500 -0.065 0.000 0.877 117 K HN 0.063 nan 8.250 nan 0.000 0.508 121 L N 5.726 126.949 121.223 -0.001 0.000 2.372 121 L HA 0.566 4.905 4.340 -0.000 0.000 0.273 121 L C -0.718 176.155 176.870 0.005 0.000 0.989 121 L CA -0.101 54.739 54.840 0.001 0.000 0.841 121 L CB 1.195 43.252 42.059 -0.003 0.000 1.225 121 L HN 0.456 nan 8.230 nan 0.000 0.414 122 N N 3.109 121.814 118.700 0.009 0.000 2.518 122 N HA 0.350 5.089 4.740 -0.000 0.000 0.266 122 N C -0.572 174.943 175.510 0.008 0.000 1.196 122 N CA 0.021 53.079 53.050 0.013 0.000 0.947 122 N CB 0.657 39.154 38.487 0.018 0.000 1.098 122 N HN 0.652 nan 8.380 nan 0.000 0.450 123 Q N 0.460 120.264 119.800 0.007 0.000 2.712 123 Q HA 0.419 4.759 4.340 -0.000 0.000 0.267 123 Q C -0.539 175.463 176.000 0.003 0.000 1.062 123 Q CA -0.910 54.894 55.803 0.001 0.000 0.888 123 Q CB 0.980 29.715 28.738 -0.005 0.000 1.374 123 Q HN 0.489 nan 8.270 nan 0.000 0.498 124 N N 1.533 120.233 118.700 -0.000 0.000 2.994 124 N HA 0.179 4.919 4.740 -0.000 0.000 0.306 124 N C -1.014 174.497 175.510 0.001 0.000 1.348 124 N CA 0.116 53.167 53.050 0.002 0.000 1.109 124 N CB 0.159 38.647 38.487 0.000 0.000 1.415 124 N HN 0.354 nan 8.380 nan 0.000 0.529 125 R N 0.430 120.932 120.500 0.002 0.000 2.579 125 R HA 0.097 4.437 4.340 -0.000 0.000 0.260 125 R C -1.351 174.952 176.300 0.004 0.000 1.103 125 R CA -0.617 55.484 56.100 0.001 0.000 0.942 125 R CB 1.637 31.932 30.300 -0.009 0.000 1.251 125 R HN 0.028 nan 8.270 nan 0.000 0.450 126 E N 3.940 124.148 120.200 0.014 0.000 2.338 126 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 126 E C -0.411 176.182 176.600 -0.012 0.000 1.029 126 E CA -0.183 56.234 56.400 0.029 0.000 0.872 126 E CB 0.603 30.336 29.700 0.056 0.000 1.015 126 E HN 0.442 nan 8.360 nan 0.000 0.417 127 I N 3.606 124.136 120.570 -0.067 0.000 2.752 127 I HA -0.058 4.112 4.170 -0.000 0.000 0.287 127 I C 0.651 176.620 176.117 -0.247 0.000 1.188 127 I CA 0.694 61.836 61.300 -0.263 0.000 1.427 127 I CB 0.442 38.056 38.000 -0.643 0.000 1.365 127 I HN 0.575 nan 8.210 nan 0.000 0.585 128 D N 7.330 127.618 120.400 -0.187 0.000 2.518 128 D HA 0.128 4.767 4.640 -0.000 0.000 0.230 128 D C -0.622 175.665 176.300 -0.022 0.000 1.138 128 D CA -0.419 53.555 54.000 -0.043 0.000 0.964 128 D CB 0.214 41.015 40.800 0.001 0.000 1.011 128 D HN 0.214 nan 8.370 nan 0.000 0.517 129 Y N 1.300 121.664 120.300 0.106 0.000 2.578 129 Y HA 0.050 4.600 4.550 -0.000 0.000 0.339 129 Y C 0.567 176.567 175.900 0.166 0.000 1.231 129 Y CA -0.224 57.968 58.100 0.153 0.000 1.461 129 Y CB 0.398 38.940 38.460 0.137 0.000 1.323 129 Y HN 0.262 nan 8.280 nan 0.000 0.590 130 F N 3.092 123.210 119.950 0.280 0.000 2.390 130 F HA 0.487 5.014 4.527 -0.001 0.000 0.361 130 F C -0.803 175.133 175.800 0.226 0.000 1.124 130 F CA -0.804 57.323 58.000 0.211 0.000 1.149 130 F CB 0.224 39.342 39.000 0.197 0.000 1.160 130 F HN 0.111 nan 8.300 nan 0.000 0.501 131 V N 7.387 127.206 119.914 -0.158 0.000 2.347 131 V HA 0.203 4.323 4.120 -0.000 0.000 0.280 131 V C -0.155 175.872 176.094 -0.113 0.000 1.021 131 V CA -0.989 61.294 62.300 -0.029 0.000 0.847 131 V CB 1.150 32.950 31.823 -0.038 0.000 0.990 131 V HN 0.517 nan 8.190 nan 0.000 0.444 132 V N 5.412 125.386 119.914 0.099 0.000 2.493 132 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 132 V C 1.193 177.280 176.094 -0.011 0.000 1.016 132 V CA 0.503 62.858 62.300 0.093 0.000 1.097 132 V CB 0.349 32.202 31.823 0.050 0.000 0.947 132 V HN 1.003 nan 8.190 nan 0.000 0.479 133 E N 3.171 123.355 120.200 -0.027 0.000 2.201 133 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 133 E C 0.431 177.018 176.600 -0.022 0.000 0.957 133 E CA 0.323 56.701 56.400 -0.037 0.000 0.858 133 E CB 0.512 30.180 29.700 -0.052 0.000 0.816 133 E HN 0.928 nan 8.360 nan 0.000 0.475 134 E N 1.028 121.223 120.200 -0.008 0.000 2.340 134 E HA 0.410 4.759 4.350 -0.000 0.000 0.273 134 E C -2.909 173.687 176.600 -0.006 0.000 0.891 134 E CA -2.719 53.676 56.400 -0.008 0.000 0.757 134 E CB 1.739 31.439 29.700 -0.001 0.000 1.231 134 E HN -0.280 nan 8.360 nan 0.000 0.439 135 P HA 0.115 nan 4.420 nan 0.000 0.266 135 P C -0.786 176.517 177.300 0.004 0.000 1.195 135 P CA 0.148 63.238 63.100 -0.017 0.000 0.768 135 P CB 0.450 32.139 31.700 -0.018 0.000 0.838 136 I N 2.439 123.016 120.570 0.012 0.000 2.752 136 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 136 I C -1.618 174.527 176.117 0.046 0.000 1.219 136 I CA -0.984 60.337 61.300 0.034 0.000 1.030 136 I CB 1.517 39.549 38.000 0.053 0.000 1.259 136 I HN 0.167 nan 8.210 nan 0.000 0.423 137 I N 7.386 127.984 120.570 0.047 0.000 2.533 137 I HA 0.498 4.667 4.170 -0.000 0.000 0.290 137 I C -0.816 175.333 176.117 0.053 0.000 1.056 137 I CA -0.923 60.412 61.300 0.058 0.000 1.057 137 I CB 2.077 40.106 38.000 0.049 0.000 1.240 137 I HN 0.332 nan 8.210 nan 0.000 0.423 138 V N 1.846 121.797 119.914 0.060 0.000 2.680 138 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 138 V C -0.698 175.425 176.094 0.049 0.000 1.052 138 V CA -0.446 61.883 62.300 0.048 0.000 0.908 138 V CB 1.854 33.704 31.823 0.045 0.000 1.001 138 V HN 0.818 nan 8.190 nan 0.000 0.431 139 E N 2.077 122.300 120.200 0.039 0.000 2.416 139 E HA 0.682 5.032 4.350 -0.000 0.000 0.273 139 E C -1.729 174.889 176.600 0.031 0.000 0.935 139 E CA -0.767 55.658 56.400 0.042 0.000 0.784 139 E CB 2.783 32.510 29.700 0.044 0.000 1.301 139 E HN 0.850 nan 8.360 nan 0.000 0.454 140 D N 1.638 122.057 120.400 0.031 0.000 2.400 140 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 140 D C -1.074 175.239 176.300 0.021 0.000 1.295 140 D CA -0.185 53.827 54.000 0.020 0.000 0.878 140 D CB 0.853 41.659 40.800 0.010 0.000 1.659 140 D HN 0.472 nan 8.370 nan 0.000 0.546 141 E N 2.275 122.488 120.200 0.020 0.000 2.202 141 E HA -0.235 4.114 4.350 -0.000 0.000 0.169 141 E C 1.023 177.642 176.600 0.033 0.000 1.536 141 E CA 1.460 57.872 56.400 0.020 0.000 0.664 141 E CB -1.535 28.170 29.700 0.008 0.000 1.064 141 E HN 1.024 nan 8.360 nan 0.000 0.327 142 G N 0.524 109.359 108.800 0.060 0.000 2.347 142 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.247 142 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.247 142 G C 0.479 175.478 174.900 0.166 0.000 1.037 142 G CA 0.628 45.797 45.100 0.114 0.000 0.622 142 G HN 0.426 nan 8.290 nan 0.000 0.521 143 R N 0.096 120.639 120.500 0.072 0.000 2.490 143 R HA 0.719 5.058 4.340 -0.000 0.000 0.280 143 R C -0.040 176.316 176.300 0.093 0.000 1.077 143 R CA 0.165 56.289 56.100 0.041 0.000 1.065 143 R CB 1.194 31.480 30.300 -0.023 0.000 1.003 143 R HN 0.502 nan 8.270 nan 0.000 0.470 144 L N 2.744 124.032 121.223 0.108 0.000 2.505 144 L HA 0.581 4.921 4.340 -0.000 0.000 0.259 144 L C -1.688 175.210 176.870 0.047 0.000 0.952 144 L CA -0.664 54.236 54.840 0.101 0.000 0.840 144 L CB 1.913 44.064 42.059 0.152 0.000 1.358 144 L HN 0.606 nan 8.230 nan 0.000 0.409 145 I N 3.822 124.431 120.570 0.065 0.000 2.534 145 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 145 I C -1.071 175.127 176.117 0.135 0.000 1.077 145 I CA -0.611 60.733 61.300 0.074 0.000 1.051 145 I CB 2.134 40.185 38.000 0.085 0.000 1.234 145 I HN 0.530 nan 8.210 nan 0.000 0.425 146 K N 5.067 125.579 120.400 0.187 0.000 2.270 146 K HA 0.877 5.197 4.320 -0.000 0.000 0.255 146 K C -1.358 175.314 176.600 0.120 0.000 0.936 146 K CA -0.424 55.958 56.287 0.158 0.000 0.809 146 K CB 2.205 34.810 32.500 0.176 0.000 1.131 146 K HN 0.748 nan 8.250 nan 0.000 0.427 147 A N 3.622 126.452 122.820 0.016 0.000 2.386 147 A HA 0.579 4.899 4.320 -0.000 0.000 0.311 147 A C -1.401 176.065 177.584 -0.197 0.000 1.068 147 A CA -0.676 51.226 52.037 -0.225 0.000 0.743 147 A CB 1.036 19.941 19.000 -0.158 0.000 1.258 147 A HN 0.900 nan 8.150 nan 0.000 0.429 148 E N 1.260 121.283 120.200 -0.295 0.000 2.430 148 E HA 0.573 4.923 4.350 -0.000 0.000 0.279 148 E C -3.112 173.386 176.600 -0.171 0.000 1.003 148 E CA -2.318 53.984 56.400 -0.164 0.000 0.801 148 E CB 1.265 30.903 29.700 -0.102 0.000 1.313 148 E HN 0.256 nan 8.360 nan 0.000 0.459 149 P HA 0.049 nan 4.420 nan 0.000 0.265 149 P C -0.847 176.415 177.300 -0.063 0.000 1.187 149 P CA 0.250 63.309 63.100 -0.068 0.000 0.766 149 P CB 0.640 32.312 31.700 -0.046 0.000 0.820 150 S N 1.183 116.858 115.700 -0.041 0.000 2.579 150 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 150 S C 0.160 174.750 174.600 -0.017 0.000 1.123 150 S CA -0.650 57.533 58.200 -0.027 0.000 0.894 150 S CB 0.512 63.701 63.200 -0.020 0.000 1.095 150 S HN 0.298 nan 8.310 nan 0.000 0.450 151 D N 2.017 122.399 120.400 -0.029 0.000 2.269 151 D HA 0.041 4.680 4.640 -0.000 0.000 0.208 151 D C 1.125 177.390 176.300 -0.058 0.000 0.963 151 D CA 1.386 55.356 54.000 -0.049 0.000 0.864 151 D CB 0.085 40.854 40.800 -0.051 0.000 0.936 151 D HN 0.739 nan 8.370 nan 0.000 0.505 152 T N -1.374 113.165 114.554 -0.024 0.000 2.932 152 T HA 0.487 4.836 4.350 -0.000 0.000 0.289 152 T C -0.289 174.451 174.700 0.066 0.000 1.039 152 T CA -1.050 61.046 62.100 -0.007 0.000 1.024 152 T CB 2.361 71.214 68.868 -0.025 0.000 1.090 152 T HN -0.140 nan 8.240 nan 0.000 0.496 153 L N 1.458 122.752 121.223 0.118 0.000 2.313 153 L HA 0.536 4.875 4.340 -0.000 0.000 0.282 153 L C 0.029 177.045 176.870 0.244 0.000 1.092 153 L CA 0.144 55.130 54.840 0.244 0.000 0.831 153 L CB 0.171 42.389 42.059 0.265 0.000 1.159 153 L HN 0.907 nan 8.230 nan 0.000 0.442 154 E N 4.182 124.558 120.200 0.294 0.000 2.246 154 E HA 0.582 4.931 4.350 -0.000 0.000 0.266 154 E C -1.915 174.921 176.600 0.393 0.000 0.880 154 E CA -0.709 55.836 56.400 0.241 0.000 0.762 154 E CB 1.770 31.536 29.700 0.111 0.000 1.180 154 E HN 0.469 nan 8.360 nan 0.000 0.416 155 V N 3.648 123.811 119.914 0.414 0.000 2.525 155 V HA 0.387 4.506 4.120 -0.000 0.000 0.299 155 V C -0.446 175.844 176.094 0.326 0.000 1.034 155 V CA -0.668 61.861 62.300 0.383 0.000 0.863 155 V CB 1.916 33.906 31.823 0.279 0.000 0.999 155 V HN 0.717 nan 8.190 nan 0.000 0.423 156 T N 4.647 119.387 114.554 0.309 0.000 2.807 156 T HA 0.573 4.922 4.350 -0.000 0.000 0.279 156 T C -1.282 173.579 174.700 0.269 0.000 0.993 156 T CA -0.328 61.949 62.100 0.294 0.000 0.970 156 T CB 1.183 70.244 68.868 0.322 0.000 0.950 156 T HN 0.561 nan 8.240 nan 0.000 0.441 157 Y N 2.172 122.579 120.300 0.179 0.000 2.376 157 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 157 Y C -0.245 175.739 175.900 0.140 0.000 0.965 157 Y CA -0.883 57.274 58.100 0.095 0.000 1.078 157 Y CB 1.329 39.864 38.460 0.126 0.000 1.193 157 Y HN 0.642 nan 8.280 nan 0.000 0.452 158 E N 4.290 124.275 120.200 -0.358 0.000 2.191 158 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 158 E C -0.879 175.542 176.600 -0.298 0.000 0.881 158 E CA -0.808 55.571 56.400 -0.036 0.000 0.757 158 E CB 1.159 31.000 29.700 0.235 0.000 1.147 158 E HN 0.887 nan 8.360 nan 0.000 0.414 159 G N 2.752 111.549 108.800 -0.004 0.000 2.434 159 G HA2 0.342 4.302 3.960 -0.000 0.000 0.330 159 G HA3 0.342 4.302 3.960 -0.000 0.000 0.330 159 G C -0.926 173.706 174.900 -0.448 0.000 1.155 159 G CA -0.523 44.361 45.100 -0.362 0.000 0.917 159 G HN 0.571 nan 8.290 nan 0.000 0.493 160 E N 1.098 120.857 120.200 -0.735 0.000 2.914 160 E HA 0.324 4.674 4.350 -0.000 0.000 0.246 160 E C -1.154 175.212 176.600 -0.391 0.000 1.146 160 E CA -0.542 55.647 56.400 -0.352 0.000 0.803 160 E CB 0.327 29.887 29.700 -0.232 0.000 1.409 160 E HN 0.267 nan 8.360 nan 0.000 0.392 161 F N 1.561 121.529 119.950 0.030 0.000 2.371 161 F HA 0.335 4.862 4.527 -0.001 0.000 0.329 161 F C 1.280 177.047 175.800 -0.055 0.000 1.107 161 F CA -0.646 57.350 58.000 -0.006 0.000 1.137 161 F CB 0.984 40.000 39.000 0.027 0.000 1.214 161 F HN 0.199 nan 8.300 nan 0.000 0.536 162 K N 1.618 122.060 120.400 0.071 0.000 2.596 162 K HA 0.100 4.420 4.320 -0.000 0.000 0.211 162 K C -0.362 176.223 176.600 -0.026 0.000 1.046 162 K CA -0.192 56.069 56.287 -0.042 0.000 1.202 162 K CB -0.594 31.791 32.500 -0.193 0.000 0.925 162 K HN 0.586 nan 8.250 nan 0.000 0.486 168 L N 1.906 122.904 121.223 -0.374 0.000 2.079 168 L HA 0.206 4.546 4.340 -0.000 0.000 0.210 168 L C 2.135 179.097 176.870 0.153 0.000 1.081 168 L CA 1.700 56.457 54.840 -0.139 0.000 0.752 168 L CB -1.344 40.423 42.059 -0.487 0.000 0.896 168 L HN 0.711 nan 8.230 nan 0.000 0.433 169 G N 0.015 108.931 108.800 0.193 0.000 2.596 169 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.295 169 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.295 169 G C 0.142 175.212 174.900 0.282 0.000 1.240 169 G CA 0.487 45.714 45.100 0.212 0.000 0.985 169 G HN 0.382 nan 8.290 nan 0.000 0.555 170 R N 1.334 121.961 120.500 0.213 0.000 2.295 170 R HA 0.580 4.920 4.340 -0.000 0.000 0.324 170 R C 0.198 176.635 176.300 0.229 0.000 0.968 170 R CA 0.044 56.268 56.100 0.207 0.000 0.837 170 R CB 0.627 31.026 30.300 0.165 0.000 1.133 170 R HN 0.912 nan 8.270 nan 0.000 0.450 171 Q N 3.496 123.464 119.800 0.281 0.000 2.462 171 Q HA 0.464 4.804 4.340 -0.000 0.000 0.285 171 Q C -1.789 174.393 176.000 0.303 0.000 1.035 171 Q CA -1.227 54.740 55.803 0.273 0.000 0.799 171 Q CB 2.363 31.266 28.738 0.274 0.000 1.452 171 Q HN 0.597 nan 8.270 nan 0.000 0.404 172 K N 0.348 120.919 120.400 0.286 0.000 2.509 172 K HA 0.756 5.075 4.320 -0.000 0.000 0.266 172 K C -1.851 174.963 176.600 0.356 0.000 0.987 172 K CA -0.838 55.640 56.287 0.318 0.000 0.868 172 K CB 2.301 34.960 32.500 0.265 0.000 1.421 172 K HN 0.577 nan 8.250 nan 0.000 0.444 173 F N 0.490 120.564 119.950 0.207 0.000 2.596 173 F HA 0.396 4.923 4.527 -0.000 0.000 0.311 173 F C -1.597 174.310 175.800 0.179 0.000 1.116 173 F CA -0.149 57.944 58.000 0.156 0.000 0.957 173 F CB 2.695 41.768 39.000 0.121 0.000 1.250 173 F HN 0.583 nan 8.300 nan 0.000 0.444 174 T N 6.878 121.007 114.554 -0.709 0.000 2.792 174 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 174 T C -0.931 173.465 174.700 -0.507 0.000 0.990 174 T CA -0.251 61.626 62.100 -0.372 0.000 0.960 174 T CB 0.752 69.492 68.868 -0.213 0.000 0.939 174 T HN 0.477 nan 8.240 nan 0.000 0.439 180 E N 1.279 121.103 120.200 -0.627 0.000 2.502 180 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 180 E C 1.239 177.722 176.600 -0.195 0.000 0.974 180 E CA 1.559 57.789 56.400 -0.282 0.000 0.936 180 E CB 0.636 30.299 29.700 -0.061 0.000 0.926 180 E HN 1.819 nan 8.360 nan 0.000 0.459 181 G N 3.547 112.320 108.800 -0.045 0.000 2.232 181 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.226 181 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.226 181 G C 0.505 175.427 174.900 0.036 0.000 0.996 181 G CA -0.150 44.957 45.100 0.011 0.000 0.626 181 G HN 0.520 nan 8.290 nan 0.000 0.509 182 N N 1.064 119.752 118.700 -0.020 0.000 2.321 182 N HA 0.371 5.110 4.740 -0.000 0.000 0.242 182 N C 1.321 177.011 175.510 0.300 0.000 1.141 182 N CA 0.390 53.489 53.050 0.081 0.000 0.864 182 N CB 0.540 39.020 38.487 -0.012 0.000 1.100 182 N HN 0.444 nan 8.380 nan 0.000 0.510 183 E N 0.932 121.359 120.200 0.377 0.000 2.130 183 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 183 E C 1.170 177.795 176.600 0.042 0.000 0.998 183 E CA 1.153 57.744 56.400 0.317 0.000 0.806 183 E CB -0.035 29.813 29.700 0.248 0.000 0.738 183 E HN 0.493 nan 8.360 nan 0.000 0.459 184 E N 0.409 120.643 120.200 0.057 0.000 2.409 184 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 184 E C 1.269 177.879 176.600 0.018 0.000 1.024 184 E CA 0.549 56.959 56.400 0.018 0.000 0.861 184 E CB -0.047 29.742 29.700 0.149 0.000 0.788 184 E HN 0.461 nan 8.360 nan 0.000 0.521 185 E N 0.285 120.518 120.200 0.054 0.000 2.435 185 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 185 E C 1.933 178.398 176.600 -0.224 0.000 1.029 185 E CA 0.502 56.883 56.400 -0.032 0.000 0.865 185 E CB 0.173 29.970 29.700 0.162 0.000 0.833 185 E HN 0.442 nan 8.360 nan 0.000 0.510 186 I N -3.031 117.459 120.570 -0.133 0.000 4.403 186 I HA 0.064 4.234 4.170 -0.000 0.000 0.331 186 I C 1.827 177.721 176.117 -0.372 0.000 1.327 186 I CA -0.038 61.116 61.300 -0.243 0.000 1.175 186 I CB 0.346 38.297 38.000 -0.080 0.000 1.165 186 I HN -0.133 nan 8.210 nan 0.000 0.413 187 V N -0.587 119.131 119.914 -0.325 0.000 3.141 187 V HA 0.075 4.195 4.120 -0.000 0.000 0.265 187 V C 1.831 177.749 176.094 -0.292 0.000 1.126 187 V CA 1.101 63.141 62.300 -0.433 0.000 1.141 187 V CB -0.614 30.986 31.823 -0.371 0.000 0.743 187 V HN 0.498 nan 8.190 nan 0.000 0.492 188 L N 0.647 121.763 121.223 -0.179 0.000 2.556 188 L HA 0.530 4.870 4.340 -0.000 0.000 0.226 188 L C 1.672 178.477 176.870 -0.108 0.000 1.089 188 L CA 0.425 55.192 54.840 -0.121 0.000 0.864 188 L CB -0.215 41.766 42.059 -0.130 0.000 1.067 188 L HN 0.307 nan 8.230 nan 0.000 0.477 189 A N 1.268 124.014 122.820 -0.123 0.000 2.492 189 A HA 0.320 4.639 4.320 -0.000 0.000 0.254 189 A C 0.164 177.739 177.584 -0.015 0.000 1.091 189 A CA 0.057 52.070 52.037 -0.039 0.000 0.768 189 A CB -0.017 18.924 19.000 -0.099 0.000 1.028 189 A HN 0.277 nan 8.150 nan 0.000 0.498 190 R N 1.282 121.733 120.500 -0.082 0.000 2.596 190 R HA 0.467 4.807 4.340 -0.000 0.000 0.267 190 R C 0.051 175.969 176.300 -0.636 0.000 1.026 190 R CA -0.592 55.362 56.100 -0.244 0.000 1.087 190 R CB 0.745 30.945 30.300 -0.167 0.000 1.132 190 R HN 0.673 nan 8.270 nan 0.000 0.531 191 T N 2.427 116.542 114.554 -0.732 0.000 2.946 191 T HA 0.151 4.500 4.350 -0.000 0.000 0.311 191 T C -0.338 174.200 174.700 -0.269 0.000 1.063 191 T CA 0.587 62.302 62.100 -0.642 0.000 1.139 191 T CB -0.044 68.703 68.868 -0.202 0.000 0.994 191 T HN 0.404 nan 8.240 nan 0.000 0.547 192 F N -0.253 119.490 119.950 -0.345 0.000 2.613 192 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 192 F C -0.604 174.977 175.800 -0.365 0.000 1.075 192 F CA -1.598 56.194 58.000 -0.347 0.000 0.945 192 F CB 1.265 40.026 39.000 -0.399 0.000 1.310 192 F HN 0.676 nan 8.300 nan 0.000 0.467 193 A N 1.474 124.090 122.820 -0.341 0.000 2.594 193 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 193 A C -2.077 175.156 177.584 -0.586 0.000 1.071 193 A CA -0.762 51.004 52.037 -0.452 0.000 0.685 193 A CB 0.998 19.831 19.000 -0.278 0.000 1.285 193 A HN 0.712 nan 8.150 nan 0.000 0.405 194 F N 1.079 120.822 119.950 -0.345 0.000 2.399 194 F HA 0.315 4.842 4.527 -0.000 0.000 0.334 194 F C 1.516 176.990 175.800 -0.543 0.000 1.097 194 F CA -0.091 57.514 58.000 -0.658 0.000 1.076 194 F CB 1.512 39.550 39.000 -1.604 0.000 1.162 194 F HN 0.801 nan 8.300 nan 0.000 0.495 195 D N 0.756 121.081 120.400 -0.124 0.000 2.182 195 D HA -0.269 4.371 4.640 -0.000 0.000 0.201 195 D C 1.560 177.900 176.300 0.065 0.000 0.986 195 D CA 1.169 55.155 54.000 -0.024 0.000 0.847 195 D CB -0.935 39.934 40.800 0.115 0.000 0.942 195 D HN 0.716 nan 8.370 nan 0.000 0.467 196 W N 0.991 122.402 121.300 0.184 0.000 3.077 196 W HA 0.281 4.941 4.660 -0.000 0.000 0.245 196 W C 1.093 177.693 176.519 0.136 0.000 1.316 196 W CA 0.008 57.433 57.345 0.134 0.000 1.537 196 W CB -0.413 29.114 29.460 0.111 0.000 1.131 196 W HN -0.037 nan 8.180 nan 0.000 0.695 197 E N 0.589 120.759 120.200 -0.050 0.000 2.431 197 E HA 0.044 4.393 4.350 -0.000 0.000 0.200 197 E C 2.060 178.697 176.600 0.061 0.000 0.995 197 E CA 0.164 56.602 56.400 0.063 0.000 0.915 197 E CB -0.063 29.632 29.700 -0.008 0.000 0.930 197 E HN 0.329 nan 8.360 nan 0.000 0.496 198 I N 1.905 122.472 120.570 -0.005 0.000 2.151 198 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 198 I C 2.206 178.319 176.117 -0.006 0.000 1.080 198 I CA 1.512 62.791 61.300 -0.035 0.000 1.339 198 I CB -0.350 37.611 38.000 -0.064 0.000 1.039 198 I HN 0.133 nan 8.210 nan 0.000 0.409 199 E N -0.172 120.055 120.200 0.045 0.000 2.085 199 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 199 E C 2.071 178.704 176.600 0.055 0.000 0.994 199 E CA 1.695 58.124 56.400 0.048 0.000 0.801 199 E CB -0.325 29.421 29.700 0.077 0.000 0.743 199 E HN 0.578 nan 8.360 nan 0.000 0.453 200 H N 1.044 120.130 119.070 0.027 0.000 2.293 200 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 200 H C 1.960 177.277 175.328 -0.018 0.000 1.082 200 H CA 1.804 57.870 56.048 0.030 0.000 1.308 200 H CB -0.287 29.519 29.762 0.074 0.000 1.375 200 H HN 0.056 nan 8.280 nan 0.000 0.495 201 I N 0.398 120.786 120.570 -0.304 0.000 2.163 201 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 201 I C 2.333 178.283 176.117 -0.278 0.000 1.085 201 I CA 1.362 62.408 61.300 -0.423 0.000 1.347 201 I CB -0.285 37.526 38.000 -0.315 0.000 1.044 201 I HN 0.242 nan 8.210 nan 0.000 0.408 202 K N 0.694 120.997 120.400 -0.162 0.000 2.057 202 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 202 K C 2.060 178.597 176.600 -0.105 0.000 1.049 202 K CA 1.063 57.287 56.287 -0.106 0.000 0.931 202 K CB -0.378 32.084 32.500 -0.064 0.000 0.714 202 K HN 0.195 nan 8.250 nan 0.000 0.440 203 K N 1.043 121.378 120.400 -0.108 0.000 2.147 203 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 203 K C 1.837 178.378 176.600 -0.098 0.000 1.049 203 K CA 1.060 57.301 56.287 -0.075 0.000 0.936 203 K CB -0.306 32.178 32.500 -0.028 0.000 0.722 203 K HN 0.175 nan 8.250 nan 0.000 0.446 204 V N -2.518 117.286 119.914 -0.183 0.000 3.563 204 V HA 0.321 4.441 4.120 -0.000 0.000 0.299 204 V C 0.888 176.908 176.094 -0.123 0.000 1.290 204 V CA 0.439 62.652 62.300 -0.145 0.000 1.201 204 V CB -0.605 31.104 31.823 -0.190 0.000 1.045 204 V HN 0.334 nan 8.190 nan 0.000 0.425 205 G N 0.266 108.999 108.800 -0.111 0.000 2.160 205 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 205 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 205 G C -0.169 174.669 174.900 -0.103 0.000 1.008 205 G CA 0.777 45.822 45.100 -0.093 0.000 0.724 205 G HN 0.598 nan 8.290 nan 0.000 0.514 206 L N -1.607 119.540 121.223 -0.127 0.000 2.267 206 L HA 0.747 5.087 4.340 -0.000 0.000 0.264 206 L C 1.874 178.761 176.870 0.027 0.000 1.021 206 L CA -0.544 54.236 54.840 -0.099 0.000 0.861 206 L CB 0.989 42.863 42.059 -0.309 0.000 1.443 206 L HN 0.871 nan 8.230 nan 0.000 0.475 207 G N 0.048 109.021 108.800 0.290 0.000 2.269 207 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 207 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 207 G C 0.837 175.741 174.900 0.007 0.000 1.008 207 G CA 0.959 46.123 45.100 0.106 0.000 0.774 207 G HN 0.702 nan 8.290 nan 0.000 0.511 208 K N -0.512 119.899 120.400 0.019 0.000 2.283 208 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 208 K C 2.325 178.915 176.600 -0.016 0.000 1.048 208 K CA 0.975 57.258 56.287 -0.007 0.000 0.948 208 K CB 0.032 32.531 32.500 -0.002 0.000 0.742 208 K HN 0.392 nan 8.250 nan 0.000 0.458 209 G N 0.784 109.568 108.800 -0.027 0.000 3.277 209 G HA2 0.120 4.079 3.960 -0.000 0.000 0.243 209 G HA3 0.120 4.079 3.960 -0.000 0.000 0.243 209 G C 0.321 175.188 174.900 -0.056 0.000 1.107 209 G CA -0.284 44.796 45.100 -0.033 0.000 0.771 209 G HN 0.219 nan 8.290 nan 0.000 0.544 210 G N 0.537 109.294 108.800 -0.073 0.000 2.442 210 G HA2 0.466 4.425 3.960 -0.000 0.000 0.249 210 G HA3 0.466 4.425 3.960 -0.000 0.000 0.249 210 G C 0.120 174.977 174.900 -0.071 0.000 1.263 210 G CA 0.748 45.794 45.100 -0.089 0.000 0.846 210 G HN 0.916 nan 8.290 nan 0.000 0.555 211 S N 0.750 116.408 115.700 -0.071 0.000 2.643 211 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 211 S C 0.656 175.220 174.600 -0.060 0.000 1.166 211 S CA -0.886 57.279 58.200 -0.059 0.000 0.815 211 S CB 0.757 63.933 63.200 -0.040 0.000 1.139 211 S HN 0.364 nan 8.310 nan 0.000 0.472 212 L N 0.703 121.898 121.223 -0.047 0.000 2.551 212 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 212 L C 1.989 178.836 176.870 -0.039 0.000 1.153 212 L CA 0.715 55.532 54.840 -0.038 0.000 0.851 212 L CB -0.529 41.519 42.059 -0.017 0.000 0.959 212 L HN 0.682 nan 8.230 nan 0.000 0.451 213 K N 0.524 120.902 120.400 -0.038 0.000 2.361 213 K HA 0.004 4.323 4.320 -0.000 0.000 0.196 213 K C 0.939 177.513 176.600 -0.043 0.000 1.039 213 K CA 0.849 57.115 56.287 -0.035 0.000 1.001 213 K CB 0.150 32.636 32.500 -0.022 0.000 0.795 213 K HN 0.415 nan 8.250 nan 0.000 0.495 214 N N -0.985 117.684 118.700 -0.052 0.000 2.118 214 N HA 0.016 4.756 4.740 -0.000 0.000 0.226 214 N C -0.715 174.748 175.510 -0.079 0.000 1.305 214 N CA -0.241 52.774 53.050 -0.059 0.000 0.890 214 N CB 1.008 39.463 38.487 -0.053 0.000 1.118 214 N HN -0.269 nan 8.380 nan 0.000 0.511 215 T N 0.695 115.198 114.554 -0.085 0.000 2.971 215 T HA 0.378 4.727 4.350 -0.000 0.000 0.304 215 T C -0.967 173.682 174.700 -0.086 0.000 1.038 215 T CA -0.543 61.494 62.100 -0.104 0.000 1.007 215 T CB 1.948 70.744 68.868 -0.120 0.000 1.055 215 T HN 0.030 nan 8.240 nan 0.000 0.451 216 L N 3.300 124.474 121.223 -0.082 0.000 2.283 216 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 216 L C -0.475 176.360 176.870 -0.059 0.000 1.073 216 L CA -0.646 54.160 54.840 -0.057 0.000 0.822 216 L CB 0.771 42.793 42.059 -0.062 0.000 1.186 216 L HN 0.400 nan 8.230 nan 0.000 0.436 217 V N 6.063 125.969 119.914 -0.014 0.000 2.370 217 V HA 0.405 4.524 4.120 -0.000 0.000 0.279 217 V C 0.195 176.396 176.094 0.178 0.000 1.029 217 V CA -0.439 61.860 62.300 -0.002 0.000 0.870 217 V CB 1.506 33.293 31.823 -0.060 0.000 0.984 217 V HN 0.518 nan 8.190 nan 0.000 0.451 218 L N 4.134 125.404 121.223 0.079 0.000 2.342 218 L HA 0.896 5.235 4.340 -0.000 0.000 0.271 218 L C 0.705 177.804 176.870 0.381 0.000 1.008 218 L CA -0.418 54.557 54.840 0.224 0.000 0.818 218 L CB 1.880 43.970 42.059 0.053 0.000 1.296 218 L HN 0.713 nan 8.230 nan 0.000 0.427 219 G N 0.230 109.306 108.800 0.459 0.000 2.820 219 G HA2 0.367 4.327 3.960 -0.000 0.000 0.291 219 G HA3 0.367 4.327 3.960 -0.000 0.000 0.291 219 G C 0.211 175.441 174.900 0.550 0.000 1.323 219 G CA -0.523 44.884 45.100 0.512 0.000 1.055 219 G HN 0.652 nan 8.290 nan 0.000 0.520 220 K N -0.616 120.105 120.400 0.535 0.000 2.103 220 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 220 K C 0.380 177.228 176.600 0.415 0.000 1.048 220 K CA 1.645 58.183 56.287 0.419 0.000 0.930 220 K CB 0.156 32.800 32.500 0.240 0.000 0.716 220 K HN 0.366 nan 8.250 nan 0.000 0.444 221 D N -0.233 120.388 120.400 0.368 0.000 2.562 221 D HA 0.054 4.694 4.640 -0.000 0.000 0.246 221 D C -0.420 175.947 176.300 0.112 0.000 1.347 221 D CA 0.147 54.334 54.000 0.312 0.000 0.800 221 D CB 0.769 41.652 40.800 0.139 0.000 1.111 221 D HN 0.265 nan 8.370 nan 0.000 0.508 222 K N -0.480 120.017 120.400 0.161 0.000 2.433 222 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 222 K C -0.734 175.857 176.600 -0.015 0.000 1.015 222 K CA -0.898 55.336 56.287 -0.088 0.000 0.860 222 K CB 2.606 34.928 32.500 -0.296 0.000 1.359 222 K HN -0.302 nan 8.250 nan 0.000 0.452 223 V N 2.504 122.317 119.914 -0.168 0.000 2.380 223 V HA 0.153 4.272 4.120 -0.000 0.000 0.286 223 V C -0.277 175.744 176.094 -0.121 0.000 1.015 223 V CA -0.678 61.590 62.300 -0.053 0.000 0.834 223 V CB 0.412 32.204 31.823 -0.052 0.000 1.009 223 V HN 0.767 nan 8.190 nan 0.000 0.428 224 Y N 1.687 121.997 120.300 0.018 0.000 2.293 224 Y HA -0.049 4.501 4.550 -0.000 0.000 0.291 224 Y C 1.380 177.268 175.900 -0.020 0.000 1.137 224 Y CA 0.549 58.649 58.100 -0.000 0.000 1.202 224 Y CB -0.103 38.358 38.460 0.001 0.000 0.990 224 Y HN 0.577 nan 8.280 nan 0.000 0.537 225 N N 2.753 121.522 118.700 0.115 0.000 2.447 225 N HA -0.021 4.718 4.740 -0.000 0.000 0.263 225 N C -1.680 173.831 175.510 0.001 0.000 1.226 225 N CA -0.761 52.312 53.050 0.037 0.000 0.906 225 N CB 0.292 38.779 38.487 0.000 0.000 1.060 225 N HN 0.091 nan 8.380 nan 0.000 0.468 226 P HA -0.195 nan 4.420 nan 0.000 0.220 226 P C 0.697 177.970 177.300 -0.044 0.000 1.148 226 P CA 1.180 64.265 63.100 -0.024 0.000 0.803 226 P CB 0.303 31.992 31.700 -0.017 0.000 0.782 227 E N 0.555 120.725 120.200 -0.051 0.000 2.478 227 E HA 0.028 4.377 4.350 -0.000 0.000 0.198 227 E C 1.156 177.704 176.600 -0.086 0.000 1.046 227 E CA 0.877 57.234 56.400 -0.072 0.000 0.870 227 E CB -0.994 28.657 29.700 -0.082 0.000 0.818 227 E HN 0.197 nan 8.360 nan 0.000 0.527 228 G N 1.355 110.111 108.800 -0.073 0.000 2.641 228 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 228 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 228 G C -0.310 174.533 174.900 -0.094 0.000 1.315 228 G CA 0.085 45.137 45.100 -0.080 0.000 0.907 228 G HN 0.259 nan 8.290 nan 0.000 0.572 229 L N 0.432 121.598 121.223 -0.095 0.000 2.371 229 L HA 0.399 4.738 4.340 -0.000 0.000 0.272 229 L C 2.075 178.832 176.870 -0.189 0.000 1.124 229 L CA -0.606 54.166 54.840 -0.113 0.000 0.816 229 L CB 1.164 43.184 42.059 -0.065 0.000 1.129 229 L HN 0.703 nan 8.230 nan 0.000 0.448 230 R N 1.632 121.967 120.500 -0.276 0.000 2.115 230 R HA 0.032 4.371 4.340 -0.000 0.000 0.226 230 R C -0.667 175.151 176.300 -0.803 0.000 1.100 230 R CA 1.044 56.805 56.100 -0.565 0.000 0.980 230 R CB 0.106 29.998 30.300 -0.681 0.000 0.875 230 R HN 0.431 nan 8.270 nan 0.000 0.445 231 Y N -0.664 119.566 120.300 -0.117 0.000 2.562 231 Y HA 0.075 4.625 4.550 -0.001 0.000 0.345 231 Y C 0.862 176.715 175.900 -0.078 0.000 1.045 231 Y CA -1.219 56.824 58.100 -0.096 0.000 1.028 231 Y CB 1.121 39.505 38.460 -0.126 0.000 1.297 231 Y HN -0.135 nan 8.280 nan 0.000 0.463 232 E N 0.809 121.076 120.200 0.112 0.000 2.265 232 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 232 E C -0.087 176.550 176.600 0.062 0.000 0.996 232 E CA 1.746 58.190 56.400 0.074 0.000 0.832 232 E CB -0.275 29.472 29.700 0.079 0.000 0.756 232 E HN 0.795 nan 8.360 nan 0.000 0.491 233 N N 0.535 119.273 118.700 0.063 0.000 2.328 233 N HA 0.017 4.757 4.740 -0.000 0.000 0.247 233 N C 1.041 176.498 175.510 -0.089 0.000 1.165 233 N CA 0.125 53.178 53.050 0.004 0.000 0.873 233 N CB 0.410 38.940 38.487 0.073 0.000 1.125 233 N HN 0.262 nan 8.380 nan 0.000 0.513 234 E N 0.984 121.156 120.200 -0.047 0.000 2.130 234 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 234 E C -0.902 175.584 176.600 -0.189 0.000 0.998 234 E CA 1.394 57.766 56.400 -0.047 0.000 0.806 234 E CB -0.457 29.254 29.700 0.018 0.000 0.738 234 E HN 0.290 nan 8.360 nan 0.000 0.459 235 P HA -0.170 nan 4.420 nan 0.000 0.215 235 P C 1.621 178.766 177.300 -0.259 0.000 1.153 235 P CA 2.057 64.696 63.100 -0.768 0.000 0.853 235 P CB -0.118 30.699 31.700 -1.471 0.000 0.788 236 V N -2.412 117.450 119.914 -0.087 0.000 2.667 236 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 236 V C 2.150 178.245 176.094 0.001 0.000 1.065 236 V CA 1.284 63.646 62.300 0.103 0.000 1.083 236 V CB -1.286 30.752 31.823 0.357 0.000 0.692 236 V HN -0.020 nan 8.190 nan 0.000 0.468 237 R N -0.163 120.225 120.500 -0.186 0.000 2.092 237 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 237 R C 2.381 178.585 176.300 -0.161 0.000 1.119 237 R CA 1.874 57.730 56.100 -0.407 0.000 0.970 237 R CB -0.581 29.268 30.300 -0.751 0.000 0.864 237 R HN 0.691 nan 8.270 nan 0.000 0.440 238 H N 1.096 120.093 119.070 -0.121 0.000 2.389 238 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 238 H C 1.802 177.166 175.328 0.060 0.000 1.081 238 H CA 1.338 57.392 56.048 0.008 0.000 1.345 238 H CB 0.288 30.116 29.762 0.109 0.000 1.393 238 H HN -0.138 nan 8.280 nan 0.000 0.520 239 K N 0.009 120.368 120.400 -0.068 0.000 2.097 239 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 239 K C 2.232 178.669 176.600 -0.271 0.000 1.049 239 K CA 0.970 57.040 56.287 -0.362 0.000 0.933 239 K CB -0.437 31.352 32.500 -1.185 0.000 0.717 239 K HN 0.226 nan 8.250 nan 0.000 0.442 240 V N 1.077 120.931 119.914 -0.100 0.000 2.295 240 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 240 V C 2.121 178.184 176.094 -0.051 0.000 1.049 240 V CA 1.627 63.955 62.300 0.046 0.000 1.024 240 V CB -0.544 31.416 31.823 0.228 0.000 0.648 240 V HN 0.147 nan 8.190 nan 0.000 0.447 241 F N 1.455 121.244 119.950 -0.268 0.000 2.126 241 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 241 F C 2.189 177.831 175.800 -0.265 0.000 1.096 241 F CA 2.090 59.894 58.000 -0.327 0.000 1.255 241 F CB -0.420 38.321 39.000 -0.432 0.000 0.997 241 F HN 0.217 nan 8.300 nan 0.000 0.479 242 D N 0.273 120.510 120.400 -0.271 0.000 2.097 242 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 242 D C 2.285 178.510 176.300 -0.124 0.000 0.989 242 D CA 1.397 55.298 54.000 -0.165 0.000 0.827 242 D CB -0.673 40.061 40.800 -0.110 0.000 0.966 242 D HN 0.326 nan 8.370 nan 0.000 0.456 243 L N 0.995 122.141 121.223 -0.129 0.000 2.046 243 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 243 L C 2.102 178.883 176.870 -0.148 0.000 1.077 243 L CA 1.335 56.118 54.840 -0.096 0.000 0.747 243 L CB -0.584 41.448 42.059 -0.046 0.000 0.896 243 L HN 0.021 nan 8.230 nan 0.000 0.432 244 I N -0.597 119.843 120.570 -0.216 0.000 2.454 244 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 244 I C 2.354 178.422 176.117 -0.081 0.000 1.156 244 I CA 1.103 62.259 61.300 -0.239 0.000 1.433 244 I CB -0.889 36.861 38.000 -0.417 0.000 1.082 244 I HN 0.437 nan 8.210 nan 0.000 0.432 245 G N 0.235 108.935 108.800 -0.167 0.000 2.394 245 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 245 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 245 G C 1.270 176.195 174.900 0.041 0.000 1.165 245 G CA 0.560 45.619 45.100 -0.069 0.000 0.784 245 G HN 0.257 nan 8.290 nan 0.000 0.535 246 D N 0.521 120.935 120.400 0.023 0.000 2.178 246 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 246 D C 2.600 178.914 176.300 0.023 0.000 0.974 246 D CA 0.278 54.304 54.000 0.043 0.000 0.841 246 D CB -0.107 40.735 40.800 0.071 0.000 0.953 246 D HN 0.263 nan 8.370 nan 0.000 0.478 247 L N -0.004 121.216 121.223 -0.006 0.000 2.191 247 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 247 L C 2.274 179.160 176.870 0.027 0.000 1.103 247 L CA 0.686 55.505 54.840 -0.034 0.000 0.769 247 L CB -0.346 41.643 42.059 -0.118 0.000 0.908 247 L HN 0.070 nan 8.230 nan 0.000 0.438 248 Y N 0.681 120.890 120.300 -0.151 0.000 2.574 248 Y HA -0.109 4.441 4.550 -0.000 0.000 0.294 248 Y C 2.080 177.878 175.900 -0.169 0.000 1.142 248 Y CA 0.602 58.496 58.100 -0.344 0.000 1.314 248 Y CB -0.407 37.851 38.460 -0.337 0.000 0.991 248 Y HN 0.148 nan 8.280 nan 0.000 0.555 249 L N -0.634 120.607 121.223 0.031 0.000 2.633 249 L HA -0.173 4.167 4.340 -0.000 0.000 0.235 249 L C 1.899 178.791 176.870 0.037 0.000 1.163 249 L CA 0.376 55.224 54.840 0.014 0.000 0.859 249 L CB -0.422 41.675 42.059 0.063 0.000 0.973 249 L HN 0.157 nan 8.230 nan 0.000 0.451 250 L N -0.387 120.819 121.223 -0.028 0.000 2.465 250 L HA -0.002 4.338 4.340 -0.000 0.000 0.224 250 L C 1.708 178.570 176.870 -0.013 0.000 1.145 250 L CA 0.869 55.638 54.840 -0.118 0.000 0.834 250 L CB -0.280 41.501 42.059 -0.464 0.000 0.944 250 L HN 0.516 nan 8.230 nan 0.000 0.451 251 G N -0.595 108.188 108.800 -0.029 0.000 2.232 251 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 251 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 251 G C 0.234 175.123 174.900 -0.018 0.000 0.996 251 G CA 0.122 45.194 45.100 -0.047 0.000 0.626 251 G HN 0.486 nan 8.290 nan 0.000 0.509 252 S N -1.154 114.624 115.700 0.129 0.000 2.587 252 S HA 0.703 5.172 4.470 -0.000 0.000 0.269 252 S C -3.454 171.329 174.600 0.304 0.000 1.154 252 S CA -0.932 57.411 58.200 0.238 0.000 0.824 252 S CB 2.216 65.503 63.200 0.145 0.000 1.118 252 S HN 0.134 nan 8.310 nan 0.000 0.462 253 P HA 0.163 nan 4.420 nan 0.000 0.263 253 P C -0.849 176.729 177.300 0.464 0.000 1.175 253 P CA -0.039 63.163 63.100 0.170 0.000 0.761 253 P CB 0.269 32.071 31.700 0.168 0.000 0.794 254 V N 4.845 125.134 119.914 0.625 0.000 2.532 254 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 254 V C 0.259 176.641 176.094 0.479 0.000 1.041 254 V CA -0.353 62.287 62.300 0.567 0.000 0.926 254 V CB 1.660 33.786 31.823 0.506 0.000 0.992 254 V HN 0.360 nan 8.190 nan 0.000 0.457 255 K N 2.998 123.650 120.400 0.419 0.000 2.502 255 K HA 0.793 5.113 4.320 -0.000 0.000 0.254 255 K C -0.083 176.675 176.600 0.264 0.000 0.947 255 K CA -0.194 56.243 56.287 0.250 0.000 0.834 255 K CB 1.690 34.233 32.500 0.071 0.000 1.112 255 K HN 1.063 nan 8.250 nan 0.000 0.427 256 G N 1.395 110.354 108.800 0.264 0.000 2.355 256 G HA2 0.169 4.129 3.960 -0.000 0.000 0.296 256 G HA3 0.169 4.129 3.960 -0.000 0.000 0.296 256 G C -1.737 173.139 174.900 -0.041 0.000 1.507 256 G CA -0.833 44.279 45.100 0.020 0.000 0.823 256 G HN 0.281 nan 8.290 nan 0.000 0.569 257 K N 0.320 120.544 120.400 -0.292 0.000 2.240 257 K HA 0.709 5.029 4.320 -0.000 0.000 0.271 257 K C -1.283 175.131 176.600 -0.310 0.000 1.018 257 K CA -0.616 55.602 56.287 -0.115 0.000 0.874 257 K CB 0.630 33.093 32.500 -0.062 0.000 1.098 257 K HN 0.241 nan 8.250 nan 0.000 0.458 258 F N 3.469 123.503 119.950 0.140 0.000 2.532 258 F HA 0.354 4.880 4.527 -0.000 0.000 0.321 258 F C -0.765 175.156 175.800 0.203 0.000 1.089 258 F CA -0.947 57.145 58.000 0.154 0.000 0.926 258 F CB 1.337 40.417 39.000 0.133 0.000 1.168 258 F HN 0.394 nan 8.300 nan 0.000 0.459 259 Y N 1.723 122.161 120.300 0.231 0.000 2.346 259 Y HA 0.591 5.141 4.550 -0.000 0.000 0.332 259 Y C -0.992 174.989 175.900 0.134 0.000 0.985 259 Y CA -0.875 57.315 58.100 0.150 0.000 1.112 259 Y CB 1.759 40.266 38.460 0.078 0.000 1.170 259 Y HN 0.530 nan 8.280 nan 0.000 0.447 260 S N 7.290 122.627 115.700 -0.606 0.000 2.552 260 S HA 0.526 4.996 4.470 -0.000 0.000 0.314 260 S C -1.750 172.287 174.600 -0.938 0.000 1.099 260 S CA -0.458 57.404 58.200 -0.564 0.000 1.070 260 S CB 0.220 63.310 63.200 -0.183 0.000 0.998 260 S HN 0.548 nan 8.310 nan 0.000 0.474 261 F N 6.076 125.536 119.950 -0.816 0.000 2.332 261 F HA 0.541 5.068 4.527 -0.000 0.000 0.368 261 F C 0.896 176.436 175.800 -0.434 0.000 1.110 261 F CA -0.595 57.036 58.000 -0.615 0.000 1.087 261 F CB 0.195 39.033 39.000 -0.270 0.000 1.235 261 F HN 0.906 nan 8.300 nan 0.000 0.470 262 R N 2.443 122.335 120.500 -1.015 0.000 3.770 262 R HA -0.186 4.154 4.340 -0.000 0.000 0.305 262 R C 0.617 176.790 176.300 -0.211 0.000 1.184 262 R CA 0.549 56.276 56.100 -0.622 0.000 0.823 262 R CB -2.092 27.745 30.300 -0.772 0.000 1.285 262 R HN 0.827 nan 8.270 nan 0.000 0.499 263 G N -0.187 108.532 108.800 -0.134 0.000 2.606 263 G HA2 0.535 4.494 3.960 -0.000 0.000 0.252 263 G HA3 0.535 4.494 3.960 -0.000 0.000 0.252 263 G C 0.411 175.402 174.900 0.153 0.000 1.206 263 G CA 0.292 45.427 45.100 0.057 0.000 0.861 263 G HN 0.293 nan 8.290 nan 0.000 0.561 264 G N -1.943 106.876 108.800 0.031 0.000 2.727 264 G HA2 0.442 4.401 3.960 -0.000 0.000 0.289 264 G HA3 0.442 4.401 3.960 -0.000 0.000 0.289 264 G C 0.440 175.283 174.900 -0.094 0.000 1.418 264 G CA -0.415 44.642 45.100 -0.072 0.000 0.818 264 G HN 0.480 nan 8.290 nan 0.000 0.486 265 H N 0.137 119.203 119.070 -0.007 0.000 2.353 265 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 265 H C 2.866 178.170 175.328 -0.041 0.000 1.103 265 H CA 2.005 58.037 56.048 -0.026 0.000 1.293 265 H CB -0.330 29.408 29.762 -0.040 0.000 1.372 265 H HN 0.334 nan 8.280 nan 0.000 0.501 266 S N 0.645 116.376 115.700 0.051 0.000 2.353 266 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 266 S C 2.311 176.915 174.600 0.006 0.000 1.035 266 S CA 1.070 59.269 58.200 -0.001 0.000 1.025 266 S CB -0.448 62.729 63.200 -0.038 0.000 0.902 266 S HN 0.147 nan 8.310 nan 0.000 0.440 267 L N 2.513 123.740 121.223 0.007 0.000 2.141 267 L HA -0.028 4.311 4.340 -0.000 0.000 0.209 267 L C 1.668 178.552 176.870 0.024 0.000 1.094 267 L CA 1.481 56.329 54.840 0.013 0.000 0.763 267 L CB -0.881 41.185 42.059 0.013 0.000 0.908 267 L HN 0.136 nan 8.230 nan 0.000 0.437 268 N N -0.650 118.068 118.700 0.030 0.000 2.069 268 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 268 N C 1.888 177.411 175.510 0.023 0.000 1.031 268 N CA 1.785 54.854 53.050 0.032 0.000 0.852 268 N CB -0.661 37.852 38.487 0.043 0.000 1.018 268 N HN 0.239 nan 8.380 nan 0.000 0.423 269 V N 1.452 121.382 119.914 0.027 0.000 2.407 269 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 269 V C 2.403 178.487 176.094 -0.016 0.000 1.055 269 V CA 1.387 63.693 62.300 0.010 0.000 1.049 269 V CB -0.461 31.373 31.823 0.017 0.000 0.662 269 V HN 0.362 nan 8.190 nan 0.000 0.455 270 K N -0.021 120.375 120.400 -0.007 0.000 2.057 270 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 270 K C 2.176 178.767 176.600 -0.015 0.000 1.049 270 K CA 1.802 58.081 56.287 -0.013 0.000 0.931 270 K CB -0.245 32.255 32.500 -0.001 0.000 0.714 270 K HN 0.363 nan 8.250 nan 0.000 0.440 271 L N 0.923 122.151 121.223 0.008 0.000 2.046 271 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 271 L C 2.004 178.873 176.870 -0.001 0.000 1.077 271 L CA 1.421 56.282 54.840 0.034 0.000 0.747 271 L CB -0.429 41.680 42.059 0.084 0.000 0.896 271 L HN -0.001 nan 8.230 nan 0.000 0.432 272 V N -0.055 119.831 119.914 -0.047 0.000 2.287 272 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 272 V C 2.632 178.559 176.094 -0.278 0.000 1.053 272 V CA 2.288 64.506 62.300 -0.138 0.000 1.027 272 V CB -0.658 31.095 31.823 -0.117 0.000 0.646 272 V HN 0.484 nan 8.190 nan 0.000 0.447 273 K N -0.588 119.637 120.400 -0.290 0.000 2.057 273 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 273 K C 2.216 178.697 176.600 -0.199 0.000 1.049 273 K CA 1.316 57.371 56.287 -0.387 0.000 0.931 273 K CB -0.186 32.187 32.500 -0.211 0.000 0.714 273 K HN 0.394 nan 8.250 nan 0.000 0.440 274 E N 1.004 121.148 120.200 -0.092 0.000 2.072 274 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 274 E C 2.116 178.725 176.600 0.014 0.000 0.985 274 E CA 0.922 57.308 56.400 -0.023 0.000 0.801 274 E CB -0.156 29.548 29.700 0.007 0.000 0.750 274 E HN 0.296 nan 8.360 nan 0.000 0.452 275 L N 0.400 121.636 121.223 0.022 0.000 2.046 275 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 275 L C 2.522 179.511 176.870 0.199 0.000 1.077 275 L CA 1.180 56.100 54.840 0.133 0.000 0.747 275 L CB -0.480 41.656 42.059 0.128 0.000 0.896 275 L HN 0.066 nan 8.230 nan 0.000 0.432 276 A N 0.018 122.848 122.820 0.016 0.000 1.933 276 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 276 A C 2.384 180.042 177.584 0.123 0.000 1.175 276 A CA 2.021 54.112 52.037 0.091 0.000 0.628 276 A CB -0.455 18.470 19.000 -0.125 0.000 0.814 276 A HN 0.366 nan 8.150 nan 0.000 0.444 277 K N 0.008 120.435 120.400 0.045 0.000 2.026 277 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 277 K C 1.997 178.640 176.600 0.070 0.000 1.048 277 K CA 1.761 58.078 56.287 0.051 0.000 0.929 277 K CB -0.225 32.286 32.500 0.020 0.000 0.713 277 K HN 0.439 nan 8.250 nan 0.000 0.439 278 K N 0.270 120.718 120.400 0.079 0.000 2.026 278 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 278 K C 1.110 177.755 176.600 0.074 0.000 1.048 278 K CA 1.352 57.682 56.287 0.072 0.000 0.929 278 K CB -0.024 32.522 32.500 0.075 0.000 0.713 278 K HN 0.318 nan 8.250 nan 0.000 0.439 279 Q N 0.000 119.869 119.800 0.115 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 279 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481