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 1dir_1_B DATA FIRST_RESID 5 DATA SEQUENCE EARRVLVYGG RGALGSRCVQ AFRARNWWVA SIDVVENEEA SASVIVKMTD DATA SEQUENCE SFTEQADQVT AEVGKLLGDQ KVDAILCVAG GWAGGNAKSK SLFKNCDLMW DATA SEQUENCE KQSIWTSTIS SHLATKHLKE GGLLTLAGAK AALDGTPGMI GYGMAKGAVH DATA SEQUENCE QLCQSLAGKN SGMPSGAAAI AVLPVTLDTP MNRKSMPEAD FSSWTPLEFL DATA SEQUENCE VETFHDWITG NKRPNSGSLI QVVTTDGKTE LTPAYF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.421 176.600 -0.298 0.000 1.382 5 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 5 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 6 A N 1.192 123.717 122.820 -0.491 0.000 3.455 6 A HA 0.249 nan 4.320 nan 0.000 0.225 6 A C -0.430 176.319 177.584 -1.392 0.000 1.052 6 A CA 0.323 51.773 52.037 -0.977 0.000 1.005 6 A CB 0.448 18.578 19.000 -1.450 0.000 1.318 6 A HN 0.049 7.978 8.150 -0.367 0.000 0.639 7 R N -3.063 116.997 120.500 -0.734 0.000 2.325 7 R HA -0.074 nan 4.340 nan 0.000 0.214 7 R C -0.529 175.666 176.300 -0.176 0.000 0.961 7 R CA 0.286 56.088 56.100 -0.497 0.000 1.086 7 R CB 0.006 30.215 30.300 -0.152 0.000 1.037 7 R HN 0.254 8.245 8.270 -0.464 0.000 0.493 8 R N -1.136 119.225 120.500 -0.233 0.000 2.514 8 R HA 0.617 nan 4.340 nan 0.000 0.296 8 R C -2.276 174.043 176.300 0.031 0.000 1.012 8 R CA -0.488 55.626 56.100 0.024 0.000 0.897 8 R CB 3.552 33.852 30.300 0.000 0.000 1.184 8 R HN -0.574 7.475 8.270 -0.447 -0.047 0.440 9 V N 5.240 125.273 119.914 0.199 0.000 2.841 9 V HA 0.733 nan 4.120 nan 0.000 0.310 9 V C -2.048 174.164 176.094 0.197 0.000 1.090 9 V CA -0.839 61.562 62.300 0.169 0.000 0.930 9 V CB 4.239 36.191 31.823 0.215 0.000 1.014 9 V HN 0.576 8.971 8.190 0.342 0.000 0.425 10 L N 5.205 126.519 121.223 0.152 0.000 2.333 10 L HA 0.768 nan 4.340 nan 0.000 0.280 10 L C -1.702 175.240 176.870 0.119 0.000 1.004 10 L CA -0.905 54.010 54.840 0.125 0.000 0.820 10 L CB 3.095 45.227 42.059 0.120 0.000 1.247 10 L HN 0.553 8.860 8.230 0.127 0.000 0.416 11 V N 4.529 124.500 119.914 0.095 0.000 2.326 11 V HA 0.340 nan 4.120 nan 0.000 0.281 11 V C -1.264 174.895 176.094 0.109 0.000 1.015 11 V CA -1.414 60.951 62.300 0.109 0.000 0.823 11 V CB 0.656 32.538 31.823 0.099 0.000 1.009 11 V HN 0.717 8.939 8.190 0.054 0.000 0.436 12 Y N 9.050 129.379 120.300 0.047 0.000 2.393 12 Y HA 0.067 nan 4.550 nan 0.000 0.338 12 Y C 0.120 176.056 175.900 0.060 0.000 1.029 12 Y CA 0.072 58.205 58.100 0.055 0.000 1.239 12 Y CB 0.871 39.371 38.460 0.067 0.000 1.170 12 Y HN -0.125 8.309 8.280 0.257 0.000 0.515 13 G N 6.382 115.291 108.800 0.181 0.000 2.141 13 G HA2 -0.440 nan 3.960 nan 0.000 0.195 13 G HA3 -0.440 nan 3.960 nan 0.000 0.195 13 G C 0.438 175.382 174.900 0.074 0.000 1.012 13 G CA -0.027 45.163 45.100 0.149 0.000 0.696 13 G HN 0.813 9.105 8.290 0.004 0.000 0.508 14 G N 0.218 109.034 108.800 0.026 0.000 2.469 14 G HA2 -0.385 nan 3.960 nan 0.000 0.220 14 G HA3 -0.385 nan 3.960 nan 0.000 0.220 14 G C -0.026 174.873 174.900 -0.002 0.000 1.136 14 G CA 1.633 46.736 45.100 0.005 0.000 0.759 14 G HN -0.368 7.920 8.290 -0.004 0.000 0.562 15 R N -0.770 119.729 120.500 -0.002 0.000 2.310 15 R HA 0.050 nan 4.340 nan 0.000 0.202 15 R C 0.509 176.813 176.300 0.006 0.000 0.933 15 R CA -0.374 55.724 56.100 -0.004 0.000 1.054 15 R CB 0.317 30.613 30.300 -0.008 0.000 0.985 15 R HN -0.466 8.062 8.270 -0.004 -0.261 0.489 16 G N -1.193 107.620 108.800 0.022 0.000 2.395 16 G HA2 0.184 nan 3.960 nan 0.000 0.283 16 G HA3 0.184 nan 3.960 nan 0.000 0.283 16 G C -0.292 174.620 174.900 0.020 0.000 1.178 16 G CA -1.090 44.026 45.100 0.027 0.000 0.837 16 G HN -0.593 7.651 8.290 0.031 0.064 0.518 17 A N 6.062 128.887 122.820 0.008 0.000 1.906 17 A HA -0.409 nan 4.320 nan 0.000 0.236 17 A C 1.654 179.239 177.584 0.002 0.000 1.793 17 A CA 3.066 55.101 52.037 -0.004 0.000 0.813 17 A CB -0.803 18.189 19.000 -0.013 0.000 0.841 17 A HN 0.534 8.687 8.150 0.005 0.000 0.491 18 L N -1.050 120.186 121.223 0.021 0.000 2.127 18 L HA -0.277 nan 4.340 nan 0.000 0.211 18 L C 2.004 178.906 176.870 0.052 0.000 1.089 18 L CA 2.155 57.019 54.840 0.040 0.000 0.757 18 L CB -0.393 41.717 42.059 0.086 0.000 0.899 18 L HN -0.120 8.125 8.230 0.026 0.000 0.434 19 G N -2.772 106.063 108.800 0.057 0.000 2.396 19 G HA2 -0.260 nan 3.960 nan 0.000 0.214 19 G HA3 -0.260 nan 3.960 nan 0.000 0.214 19 G C 1.327 176.233 174.900 0.010 0.000 1.166 19 G CA 1.871 47.006 45.100 0.058 0.000 0.793 19 G HN 0.323 8.528 8.290 0.055 0.118 0.533 20 S N 3.443 119.141 115.700 -0.003 0.000 2.380 20 S HA -0.395 nan 4.470 nan 0.000 0.229 20 S C 2.295 176.858 174.600 -0.060 0.000 1.050 20 S CA 4.126 62.309 58.200 -0.028 0.000 1.100 20 S CB -0.303 62.883 63.200 -0.025 0.000 0.984 20 S HN -0.287 8.029 8.310 0.010 0.000 0.434 21 R N -0.523 119.934 120.500 -0.070 0.000 2.096 21 R HA -0.297 nan 4.340 nan 0.000 0.240 21 R C 2.344 178.516 176.300 -0.214 0.000 1.139 21 R CA 2.472 58.500 56.100 -0.120 0.000 0.952 21 R CB -1.268 28.965 30.300 -0.113 0.000 0.854 21 R HN -0.599 7.643 8.270 -0.048 0.000 0.436 22 C N -1.232 117.941 119.300 -0.211 0.000 2.411 22 C HA -0.178 nan 4.460 nan 0.000 0.279 22 C C 2.522 177.328 174.990 -0.307 0.000 1.288 22 C CA 4.076 62.849 59.018 -0.409 0.000 1.764 22 C CB -1.774 25.907 27.740 -0.099 0.000 1.974 22 C HN -0.404 7.763 8.230 -0.105 0.000 0.498 23 V N 0.963 120.809 119.914 -0.113 0.000 2.270 23 V HA -0.464 nan 4.120 nan 0.000 0.245 23 V C 2.017 178.062 176.094 -0.081 0.000 1.043 23 V CA 4.463 66.736 62.300 -0.046 0.000 1.014 23 V CB -0.718 31.081 31.823 -0.040 0.000 0.645 23 V HN 0.262 8.291 8.190 -0.088 0.108 0.447 24 Q N -1.097 118.637 119.800 -0.110 0.000 2.096 24 Q HA -0.478 nan 4.340 nan 0.000 0.208 24 Q C 2.364 178.288 176.000 -0.127 0.000 0.993 24 Q CA 3.658 59.398 55.803 -0.104 0.000 0.862 24 Q CB -0.155 28.522 28.738 -0.102 0.000 0.915 24 Q HN 0.234 8.438 8.270 -0.109 0.000 0.416 25 A N -1.971 120.714 122.820 -0.224 0.000 2.021 25 A HA -0.069 nan 4.320 nan 0.000 0.216 25 A C 2.440 179.948 177.584 -0.126 0.000 1.163 25 A CA 2.505 54.408 52.037 -0.222 0.000 0.676 25 A CB -0.535 18.270 19.000 -0.325 0.000 0.818 25 A HN 0.062 8.031 8.150 -0.302 0.000 0.453 26 F N -1.810 118.008 119.950 -0.221 0.000 2.456 26 F HA -0.114 nan 4.527 nan 0.000 0.298 26 F C 1.429 177.100 175.800 -0.214 0.000 1.104 26 F CA 0.391 58.161 58.000 -0.384 0.000 1.435 26 F CB -0.836 38.097 39.000 -0.112 0.000 1.078 26 F HN -0.762 7.404 8.300 -0.222 0.000 0.546 27 R N -0.984 119.555 120.500 0.064 0.000 2.093 27 R HA -0.204 nan 4.340 nan 0.000 0.224 27 R C 2.654 178.957 176.300 0.005 0.000 1.101 27 R CA 3.077 59.201 56.100 0.041 0.000 0.979 27 R CB -0.292 30.016 30.300 0.013 0.000 0.877 27 R HN -0.453 7.851 8.270 0.056 0.000 0.441 28 A N -0.547 122.254 122.820 -0.032 0.000 2.131 28 A HA -0.151 nan 4.320 nan 0.000 0.220 28 A C 0.762 178.321 177.584 -0.043 0.000 1.158 28 A CA 2.384 54.397 52.037 -0.040 0.000 0.665 28 A CB -0.619 18.344 19.000 -0.062 0.000 0.795 28 A HN -0.297 7.827 8.150 -0.044 0.000 0.460 29 R N -5.547 114.904 120.500 -0.083 0.000 2.543 29 R HA 0.137 nan 4.340 nan 0.000 0.323 29 R C -1.091 175.222 176.300 0.023 0.000 1.002 29 R CA -1.072 54.973 56.100 -0.093 0.000 1.106 29 R CB 0.046 30.178 30.300 -0.280 0.000 1.280 29 R HN -0.481 7.553 8.270 -0.107 0.172 0.549 30 N N -2.461 116.287 118.700 0.079 0.000 2.725 30 N HA -0.417 nan 4.740 nan 0.000 0.249 30 N C -0.855 174.886 175.510 0.386 0.000 1.103 30 N CA 1.068 54.236 53.050 0.196 0.000 0.707 30 N CB -1.061 37.525 38.487 0.163 0.000 1.043 30 N HN -0.384 7.831 8.380 0.036 0.186 0.553 31 W N -2.831 118.539 121.300 0.117 0.000 2.184 31 W HA -0.023 nan 4.660 nan 0.000 0.338 31 W C -0.395 176.230 176.519 0.177 0.000 1.257 31 W CA -1.732 55.684 57.345 0.119 0.000 1.243 31 W CB 0.382 29.876 29.460 0.056 0.000 1.122 31 W HN -0.178 8.125 8.180 0.281 0.046 0.585 32 W N 2.188 123.628 121.300 0.232 0.000 2.388 32 W HA 0.012 nan 4.660 nan 0.000 0.308 32 W C -1.711 174.911 176.519 0.172 0.000 1.263 32 W CA 0.753 58.188 57.345 0.150 0.000 1.286 32 W CB 0.390 29.897 29.460 0.079 0.000 1.294 32 W HN 0.657 9.026 8.180 0.483 0.101 0.493 33 V N 8.033 127.849 119.914 -0.163 0.000 2.448 33 V HA 0.708 nan 4.120 nan 0.000 0.295 33 V C -2.149 173.672 176.094 -0.455 0.000 1.025 33 V CA -2.429 59.804 62.300 -0.111 0.000 0.859 33 V CB 1.656 33.516 31.823 0.060 0.000 0.988 33 V HN 0.294 8.317 8.190 -0.279 0.000 0.431 34 A N 5.954 128.549 122.820 -0.375 0.000 2.331 34 A HA 0.802 nan 4.320 nan 0.000 0.320 34 A C -2.443 175.050 177.584 -0.152 0.000 1.138 34 A CA -2.062 49.739 52.037 -0.393 0.000 0.790 34 A CB 2.777 21.544 19.000 -0.388 0.000 1.206 34 A HN 0.745 8.802 8.150 -0.155 0.000 0.470 35 S N 2.460 118.075 115.700 -0.142 0.000 2.448 35 S HA 0.500 nan 4.470 nan 0.000 0.320 35 S C -0.676 173.850 174.600 -0.124 0.000 1.071 35 S CA -2.638 55.503 58.200 -0.098 0.000 1.113 35 S CB 0.573 63.725 63.200 -0.079 0.000 0.972 35 S HN 0.560 8.762 8.310 -0.179 0.000 0.465 36 I N 10.030 130.493 120.570 -0.179 0.000 2.363 36 I HA 0.134 nan 4.170 nan 0.000 0.292 36 I C -1.983 173.939 176.117 -0.325 0.000 1.075 36 I CA 0.868 61.971 61.300 -0.328 0.000 1.333 36 I CB -0.381 37.261 38.000 -0.596 0.000 1.415 36 I HN -0.019 8.104 8.210 -0.146 0.000 0.502 37 D N 7.661 127.943 120.400 -0.197 0.000 2.665 37 D HA 0.181 nan 4.640 nan 0.000 0.287 37 D C 0.209 176.479 176.300 -0.050 0.000 1.266 37 D CA -0.597 53.338 54.000 -0.107 0.000 0.830 37 D CB 4.243 45.011 40.800 -0.054 0.000 1.356 37 D HN 0.181 8.454 8.370 -0.161 0.000 0.437 38 V N -3.559 116.353 119.914 -0.003 0.000 3.305 38 V HA -0.045 nan 4.120 nan 0.000 0.269 38 V C -1.242 174.853 176.094 0.002 0.000 1.157 38 V CA 1.772 64.079 62.300 0.013 0.000 1.157 38 V CB -0.468 31.374 31.823 0.032 0.000 0.772 38 V HN 0.311 8.510 8.190 0.014 0.000 0.498 39 V N -7.553 112.355 119.914 -0.009 0.000 3.130 39 V HA 0.404 nan 4.120 nan 0.000 0.310 39 V C -1.694 174.385 176.094 -0.024 0.000 1.158 39 V CA -4.089 58.204 62.300 -0.013 0.000 1.029 39 V CB 2.470 34.289 31.823 -0.008 0.000 1.057 39 V HN -0.974 7.129 8.190 -0.014 0.078 0.436 40 E N 0.773 120.959 120.200 -0.022 0.000 2.338 40 E HA -0.087 nan 4.350 nan 0.000 0.272 40 E C -1.057 175.524 176.600 -0.032 0.000 1.029 40 E CA -0.470 55.912 56.400 -0.030 0.000 0.872 40 E CB 1.083 30.768 29.700 -0.024 0.000 1.015 40 E HN 0.167 8.517 8.360 -0.017 0.000 0.417 41 N N 7.903 126.578 118.700 -0.042 0.000 2.589 41 N HA 0.091 nan 4.740 nan 0.000 0.232 41 N C 0.666 176.148 175.510 -0.047 0.000 1.015 41 N CA -1.569 51.456 53.050 -0.043 0.000 0.931 41 N CB 0.032 38.490 38.487 -0.049 0.000 1.150 41 N HN 0.134 8.483 8.380 -0.051 0.000 0.512 42 E N 6.365 126.543 120.200 -0.036 0.000 2.233 42 E HA -0.343 nan 4.350 nan 0.000 0.199 42 E C 0.746 177.322 176.600 -0.039 0.000 1.004 42 E CA 2.505 58.884 56.400 -0.034 0.000 0.819 42 E CB -0.259 29.427 29.700 -0.024 0.000 0.738 42 E HN 0.514 8.856 8.360 -0.030 0.000 0.478 43 E N -3.946 116.228 120.200 -0.043 0.000 2.435 43 E HA -0.018 nan 4.350 nan 0.000 0.195 43 E C -0.684 175.877 176.600 -0.065 0.000 1.029 43 E CA 0.235 56.608 56.400 -0.046 0.000 0.865 43 E CB 0.515 30.190 29.700 -0.042 0.000 0.833 43 E HN -0.675 7.879 8.360 -0.042 -0.219 0.510 44 A N -1.340 121.427 122.820 -0.088 0.000 2.351 44 A HA 0.070 nan 4.320 nan 0.000 0.257 44 A C 0.615 178.077 177.584 -0.204 0.000 1.087 44 A CA -0.504 51.447 52.037 -0.143 0.000 0.798 44 A CB 0.647 19.553 19.000 -0.156 0.000 1.033 44 A HN -0.462 7.474 8.150 -0.078 0.168 0.488 45 S N 1.141 116.626 115.700 -0.358 0.000 2.420 45 S HA -0.293 nan 4.470 nan 0.000 0.237 45 S C -0.415 174.009 174.600 -0.292 0.000 1.023 45 S CA 2.731 60.676 58.200 -0.425 0.000 0.991 45 S CB 0.208 62.750 63.200 -1.097 0.000 0.792 45 S HN 0.256 8.328 8.310 -0.397 0.000 0.488 46 A N -1.623 120.996 122.820 -0.335 0.000 2.597 46 A HA 0.202 nan 4.320 nan 0.000 0.292 46 A C -2.669 174.819 177.584 -0.161 0.000 1.057 46 A CA -0.032 51.901 52.037 -0.173 0.000 0.674 46 A CB 2.271 21.222 19.000 -0.082 0.000 1.278 46 A HN -0.860 6.978 8.150 -0.418 0.062 0.416 47 S N -0.977 114.671 115.700 -0.087 0.000 2.521 47 S HA 0.673 nan 4.470 nan 0.000 0.295 47 S C -1.301 173.266 174.600 -0.056 0.000 1.098 47 S CA -1.138 57.015 58.200 -0.079 0.000 0.999 47 S CB 1.831 64.993 63.200 -0.063 0.000 1.034 47 S HN -0.016 8.260 8.310 -0.055 0.000 0.483 48 V N 4.350 124.221 119.914 -0.072 0.000 2.483 48 V HA 0.436 nan 4.120 nan 0.000 0.295 48 V C -1.335 174.715 176.094 -0.073 0.000 1.035 48 V CA -1.143 61.120 62.300 -0.062 0.000 0.896 48 V CB 2.244 34.022 31.823 -0.075 0.000 0.986 48 V HN 0.442 8.463 8.190 -0.096 0.112 0.447 49 I N 5.882 126.425 120.570 -0.046 0.000 2.307 49 I HA 0.286 nan 4.170 nan 0.000 0.289 49 I C -0.506 175.596 176.117 -0.024 0.000 1.021 49 I CA -2.002 59.276 61.300 -0.035 0.000 1.224 49 I CB -1.050 36.940 38.000 -0.017 0.000 1.376 49 I HN 0.357 8.548 8.210 -0.033 0.000 0.470 50 V N 8.355 128.256 119.914 -0.023 0.000 2.555 50 V HA -0.021 nan 4.120 nan 0.000 0.286 50 V C -0.686 175.436 176.094 0.047 0.000 1.044 50 V CA -0.353 61.958 62.300 0.019 0.000 1.026 50 V CB 0.209 32.055 31.823 0.039 0.000 0.981 50 V HN 0.726 8.771 8.190 -0.035 0.124 0.480 51 K N 5.574 126.009 120.400 0.059 0.000 2.316 51 K HA 0.020 nan 4.320 nan 0.000 0.289 51 K C -0.513 176.143 176.600 0.093 0.000 1.070 51 K CA -0.534 55.790 56.287 0.062 0.000 0.928 51 K CB 0.263 32.792 32.500 0.047 0.000 1.039 51 K HN 0.107 8.490 8.250 0.056 -0.099 0.480 52 M N 4.346 123.993 119.600 0.078 0.000 2.227 52 M HA 0.011 nan 4.480 nan 0.000 0.349 52 M C 0.182 176.540 176.300 0.096 0.000 1.443 52 M CA -0.314 55.040 55.300 0.091 0.000 1.110 52 M CB -1.557 31.078 32.600 0.059 0.000 1.773 52 M HN 0.365 8.690 8.290 0.059 0.000 0.463 53 T N 3.620 118.260 114.554 0.143 0.000 2.792 53 T HA 0.239 nan 4.350 nan 0.000 0.303 53 T C -0.975 173.863 174.700 0.231 0.000 1.310 53 T CA -0.878 61.314 62.100 0.154 0.000 1.007 53 T CB 2.228 71.179 68.868 0.139 0.000 1.335 53 T HN 0.101 8.450 8.240 0.182 0.000 0.504 54 D N 0.764 121.297 120.400 0.222 0.000 2.366 54 D HA 0.150 nan 4.640 nan 0.000 0.205 54 D C -0.175 176.393 176.300 0.447 0.000 1.022 54 D CA 0.771 54.958 54.000 0.312 0.000 0.868 54 D CB 0.660 41.575 40.800 0.191 0.000 0.953 54 D HN 0.259 8.724 8.370 0.159 0.000 0.514 55 S N 2.471 118.330 115.700 0.266 0.000 2.437 55 S HA -0.048 nan 4.470 nan 0.000 0.304 55 S C 0.632 175.224 174.600 -0.014 0.000 1.167 55 S CA -0.749 57.535 58.200 0.140 0.000 1.106 55 S CB -0.082 63.152 63.200 0.057 0.000 1.099 55 S HN -0.744 7.653 8.310 0.201 0.033 0.524 56 F N 9.209 128.872 119.950 -0.480 0.000 2.043 56 F HA -0.446 nan 4.527 nan 0.000 0.297 56 F C 0.683 176.173 175.800 -0.517 0.000 1.118 56 F CA 3.710 61.035 58.000 -1.125 0.000 1.202 56 F CB -0.371 37.863 39.000 -1.277 0.000 0.965 56 F HN -0.050 8.241 8.300 -0.016 0.000 0.482 57 T N -3.974 110.302 114.554 -0.463 0.000 2.737 57 T HA -0.473 nan 4.350 nan 0.000 0.269 57 T C 2.082 176.577 174.700 -0.342 0.000 1.040 57 T CA 3.609 65.438 62.100 -0.451 0.000 1.142 57 T CB -0.952 67.792 68.868 -0.207 0.000 0.861 57 T HN 0.189 8.315 8.240 -0.190 0.000 0.456 58 E N 2.211 122.285 120.200 -0.208 0.000 2.047 58 E HA -0.386 nan 4.350 nan 0.000 0.191 58 E C 1.535 178.062 176.600 -0.121 0.000 0.987 58 E CA 3.046 59.373 56.400 -0.121 0.000 0.799 58 E CB -0.301 29.375 29.700 -0.040 0.000 0.752 58 E HN -0.602 7.567 8.360 -0.165 0.092 0.449 59 Q N -0.365 119.371 119.800 -0.106 0.000 2.167 59 Q HA -0.275 nan 4.340 nan 0.000 0.202 59 Q C 2.315 178.230 176.000 -0.141 0.000 0.970 59 Q CA 2.824 58.602 55.803 -0.041 0.000 0.855 59 Q CB 0.003 28.828 28.738 0.144 0.000 0.911 59 Q HN -0.241 7.972 8.270 -0.094 0.000 0.438 60 A N 0.264 122.837 122.820 -0.412 0.000 1.841 60 A HA -0.344 nan 4.320 nan 0.000 0.214 60 A C 1.804 179.220 177.584 -0.280 0.000 1.195 60 A CA 3.482 55.217 52.037 -0.503 0.000 0.611 60 A CB -0.872 17.445 19.000 -1.138 0.000 0.835 60 A HN 0.453 8.239 8.150 -0.573 0.021 0.443 61 D N -1.271 118.972 120.400 -0.261 0.000 2.092 61 D HA -0.380 nan 4.640 nan 0.000 0.193 61 D C 2.521 178.775 176.300 -0.077 0.000 0.994 61 D CA 3.520 57.431 54.000 -0.150 0.000 0.828 61 D CB -0.566 40.153 40.800 -0.135 0.000 0.963 61 D HN -0.076 8.097 8.370 -0.328 0.000 0.450 62 Q N -0.143 119.619 119.800 -0.064 0.000 2.045 62 Q HA -0.334 nan 4.340 nan 0.000 0.206 62 Q C 2.290 178.282 176.000 -0.013 0.000 0.991 62 Q CA 3.241 59.027 55.803 -0.028 0.000 0.851 62 Q CB 0.033 28.760 28.738 -0.017 0.000 0.911 62 Q HN -0.518 7.703 8.270 -0.082 0.000 0.418 63 V N -0.217 119.694 119.914 -0.006 0.000 2.233 63 V HA -0.483 nan 4.120 nan 0.000 0.247 63 V C 1.982 178.093 176.094 0.028 0.000 1.050 63 V CA 4.806 67.118 62.300 0.019 0.000 1.010 63 V CB -0.565 31.306 31.823 0.081 0.000 0.637 63 V HN -0.210 7.971 8.190 -0.015 0.000 0.444 64 T N 0.133 114.711 114.554 0.040 0.000 2.897 64 T HA -0.324 nan 4.350 nan 0.000 0.271 64 T C 1.841 176.581 174.700 0.067 0.000 1.084 64 T CA 4.385 66.536 62.100 0.084 0.000 1.123 64 T CB -0.825 68.107 68.868 0.107 0.000 0.865 64 T HN -0.068 8.180 8.240 0.014 0.000 0.496 65 A N 1.582 124.420 122.820 0.030 0.000 1.935 65 A HA -0.131 nan 4.320 nan 0.000 0.214 65 A C 1.511 179.109 177.584 0.023 0.000 1.178 65 A CA 3.021 55.074 52.037 0.028 0.000 0.640 65 A CB -0.454 18.551 19.000 0.008 0.000 0.825 65 A HN 0.069 8.097 8.150 0.011 0.128 0.447 66 E N -1.907 118.299 120.200 0.010 0.000 2.385 66 E HA -0.085 nan 4.350 nan 0.000 0.194 66 E C 2.546 179.144 176.600 -0.004 0.000 1.013 66 E CA 2.275 58.679 56.400 0.006 0.000 0.866 66 E CB 0.342 30.042 29.700 -0.001 0.000 0.832 66 E HN -0.332 8.032 8.360 0.006 0.000 0.500 67 V N -0.409 119.487 119.914 -0.029 0.000 2.719 67 V HA -0.210 nan 4.120 nan 0.000 0.252 67 V C 1.692 177.719 176.094 -0.112 0.000 1.065 67 V CA 3.888 66.126 62.300 -0.103 0.000 1.086 67 V CB -0.733 30.983 31.823 -0.178 0.000 0.700 67 V HN 0.269 8.449 8.190 -0.018 0.000 0.467 68 G N 0.104 108.908 108.800 0.007 0.000 2.552 68 G HA2 -0.363 nan 3.960 nan 0.000 0.216 68 G HA3 -0.363 nan 3.960 nan 0.000 0.216 68 G C 0.858 175.805 174.900 0.078 0.000 1.240 68 G CA 2.390 47.559 45.100 0.114 0.000 0.796 68 G HN -0.464 7.742 8.290 0.017 0.094 0.568 69 K N 0.341 120.770 120.400 0.048 0.000 2.211 69 K HA -0.224 nan 4.320 nan 0.000 0.204 69 K C 1.956 178.580 176.600 0.039 0.000 1.047 69 K CA 1.726 58.035 56.287 0.038 0.000 0.935 69 K CB -0.417 32.100 32.500 0.029 0.000 0.728 69 K HN -0.593 7.681 8.250 0.041 0.000 0.452 70 L N -1.365 119.885 121.223 0.044 0.000 2.068 70 L HA -0.126 nan 4.340 nan 0.000 0.204 70 L C 1.297 178.195 176.870 0.047 0.000 1.076 70 L CA 2.626 57.508 54.840 0.071 0.000 0.753 70 L CB 0.561 42.685 42.059 0.108 0.000 0.910 70 L HN -0.696 7.534 8.230 0.033 0.020 0.439 71 L N -3.996 117.247 121.223 0.033 0.000 2.375 71 L HA -0.012 nan 4.340 nan 0.000 0.215 71 L C 1.085 177.969 176.870 0.023 0.000 1.108 71 L CA 0.131 54.978 54.840 0.012 0.000 0.830 71 L CB 0.301 42.415 42.059 0.092 0.000 0.959 71 L HN -0.086 8.159 8.230 0.024 0.000 0.457 72 G N 0.798 109.631 108.800 0.055 0.000 2.651 72 G HA2 -0.563 nan 3.960 nan 0.000 0.315 72 G HA3 -0.563 nan 3.960 nan 0.000 0.315 72 G C -1.363 173.550 174.900 0.022 0.000 1.258 72 G CA 1.794 46.912 45.100 0.029 0.000 1.002 72 G HN 0.153 8.485 8.290 0.070 0.000 0.551 73 D N 2.996 123.383 120.400 -0.022 0.000 2.328 73 D HA -0.080 nan 4.640 nan 0.000 0.221 73 D C -0.268 176.000 176.300 -0.054 0.000 1.072 73 D CA 0.009 53.982 54.000 -0.046 0.000 0.850 73 D CB -0.710 40.058 40.800 -0.053 0.000 0.922 73 D HN 0.274 8.626 8.370 -0.031 0.000 0.516 74 Q N 1.100 120.872 119.800 -0.048 0.000 2.293 74 Q HA -0.047 nan 4.340 nan 0.000 0.263 74 Q C -0.557 175.434 176.000 -0.014 0.000 1.002 74 Q CA 0.272 56.031 55.803 -0.073 0.000 0.910 74 Q CB 0.576 29.218 28.738 -0.159 0.000 1.185 74 Q HN -0.191 7.886 8.270 -0.037 0.170 0.401 75 K N 2.334 122.710 120.400 -0.041 0.000 2.098 75 K HA 0.620 nan 4.320 nan 0.000 0.257 75 K C -0.531 176.063 176.600 -0.010 0.000 0.999 75 K CA -1.465 54.812 56.287 -0.016 0.000 0.924 75 K CB 0.764 33.234 32.500 -0.050 0.000 1.028 75 K HN 0.063 8.273 8.250 -0.066 0.000 0.466 76 V N -5.406 114.521 119.914 0.022 0.000 2.994 76 V HA 0.530 nan 4.120 nan 0.000 0.318 76 V C -0.115 175.960 176.094 -0.033 0.000 1.085 76 V CA -3.073 59.236 62.300 0.015 0.000 0.998 76 V CB 2.111 33.983 31.823 0.081 0.000 1.063 76 V HN 0.485 8.600 8.190 0.040 0.099 0.447 77 D N 2.158 122.511 120.400 -0.078 0.000 2.183 77 D HA 0.115 nan 4.640 nan 0.000 0.205 77 D C -0.560 175.685 176.300 -0.092 0.000 0.962 77 D CA 3.823 57.745 54.000 -0.130 0.000 0.849 77 D CB 1.290 41.934 40.800 -0.261 0.000 0.978 77 D HN 0.424 8.633 8.370 -0.077 0.116 0.488 78 A N -3.904 118.881 122.820 -0.057 0.000 2.547 78 A HA 0.712 nan 4.320 nan 0.000 0.297 78 A C -2.518 175.082 177.584 0.026 0.000 1.056 78 A CA -0.442 51.584 52.037 -0.018 0.000 0.688 78 A CB 3.086 22.072 19.000 -0.023 0.000 1.282 78 A HN -0.663 7.456 8.150 -0.053 0.000 0.400 79 I N 1.279 121.866 120.570 0.029 0.000 2.354 79 I HA 0.674 nan 4.170 nan 0.000 0.292 79 I C -1.371 174.754 176.117 0.014 0.000 0.989 79 I CA -1.012 60.321 61.300 0.054 0.000 1.188 79 I CB 1.946 39.992 38.000 0.077 0.000 1.342 79 I HN 0.776 8.995 8.210 0.016 0.000 0.457 80 L N 5.910 127.140 121.223 0.011 0.000 2.324 80 L HA 0.493 nan 4.340 nan 0.000 0.274 80 L C -1.317 175.559 176.870 0.009 0.000 1.012 80 L CA -1.593 53.192 54.840 -0.092 0.000 0.859 80 L CB 0.177 42.106 42.059 -0.216 0.000 1.224 80 L HN 0.739 9.005 8.230 0.060 0.000 0.429 81 C N 8.295 127.612 119.300 0.028 0.000 2.383 81 C HA 0.155 nan 4.460 nan 0.000 0.350 81 C C -0.242 174.801 174.990 0.089 0.000 1.173 81 C CA 0.412 59.476 59.018 0.077 0.000 1.645 81 C CB -1.446 26.296 27.740 0.002 0.000 2.221 81 C HN 0.703 8.931 8.230 -0.002 0.000 0.528 82 V N 1.159 121.154 119.914 0.135 0.000 3.380 82 V HA 0.393 nan 4.120 nan 0.000 0.307 82 V C 0.044 176.230 176.094 0.154 0.000 1.434 82 V CA -1.628 60.762 62.300 0.150 0.000 1.075 82 V CB -0.508 31.416 31.823 0.167 0.000 0.954 82 V HN -0.147 8.142 8.190 0.165 0.000 0.444 83 A N 1.810 124.736 122.820 0.177 0.000 2.531 83 A HA -0.056 nan 4.320 nan 0.000 0.236 83 A C -0.777 176.894 177.584 0.146 0.000 1.062 83 A CA 1.563 53.708 52.037 0.180 0.000 0.760 83 A CB 0.466 19.613 19.000 0.245 0.000 0.995 83 A HN -0.216 8.056 8.150 0.205 0.000 0.501 84 G N 0.235 109.117 108.800 0.137 0.000 2.512 84 G HA2 -0.049 nan 3.960 nan 0.000 0.181 84 G HA3 -0.049 nan 3.960 nan 0.000 0.181 84 G C -2.305 172.680 174.900 0.141 0.000 1.173 84 G CA 0.117 45.304 45.100 0.144 0.000 0.988 84 G HN -0.205 8.163 8.290 0.130 0.000 0.485 85 G N -1.691 107.220 108.800 0.185 0.000 2.320 85 G HA2 -0.181 nan 3.960 nan 0.000 0.274 85 G HA3 -0.181 nan 3.960 nan 0.000 0.274 85 G C -2.574 172.461 174.900 0.224 0.000 1.324 85 G CA -0.001 45.194 45.100 0.157 0.000 0.957 85 G HN -0.051 8.389 8.290 0.250 0.000 0.481 86 W N -0.179 121.065 121.300 -0.093 0.000 3.217 86 W HA 0.321 nan 4.660 nan 0.000 0.323 86 W C -2.305 174.110 176.519 -0.173 0.000 1.216 86 W CA -0.551 56.650 57.345 -0.240 0.000 1.194 86 W CB 2.792 32.034 29.460 -0.364 0.000 1.397 86 W HN -0.159 8.116 8.180 0.158 0.000 0.537 87 A N 5.318 127.625 122.820 -0.854 0.000 2.491 87 A HA 0.282 nan 4.320 nan 0.000 0.293 87 A C -2.341 174.365 177.584 -1.464 0.000 1.047 87 A CA -0.094 51.434 52.037 -0.848 0.000 0.735 87 A CB 2.240 20.976 19.000 -0.440 0.000 1.281 87 A HN 0.472 7.906 8.150 -1.193 0.000 0.398 88 G N -1.084 106.792 108.800 -1.541 0.000 2.516 88 G HA2 0.350 nan 3.960 nan 0.000 0.276 88 G HA3 0.350 nan 3.960 nan 0.000 0.276 88 G C -0.796 173.823 174.900 -0.468 0.000 1.390 88 G CA -1.232 43.246 45.100 -1.036 0.000 1.050 88 G HN 0.059 7.677 8.290 -1.120 0.000 0.519 89 G N -1.808 106.838 108.800 -0.257 0.000 2.873 89 G HA2 -0.157 nan 3.960 nan 0.000 0.507 89 G HA3 -0.157 nan 3.960 nan 0.000 0.507 89 G C -2.538 172.283 174.900 -0.132 0.000 1.440 89 G CA -0.750 44.237 45.100 -0.187 0.000 1.016 89 G HN -0.224 7.951 8.290 -0.191 0.000 0.615 90 N N 1.638 120.281 118.700 -0.094 0.000 2.431 90 N HA 0.411 nan 4.740 nan 0.000 0.289 90 N C 0.334 175.788 175.510 -0.093 0.000 1.277 90 N CA -1.202 51.807 53.050 -0.067 0.000 0.972 90 N CB 1.543 40.007 38.487 -0.039 0.000 1.143 90 N HN -0.151 8.177 8.380 -0.086 0.000 0.578 91 A N -1.402 121.377 122.820 -0.069 0.000 2.067 91 A HA -0.106 nan 4.320 nan 0.000 0.217 91 A C 0.916 178.431 177.584 -0.116 0.000 1.156 91 A CA 2.484 54.471 52.037 -0.083 0.000 0.683 91 A CB -0.560 18.422 19.000 -0.030 0.000 0.808 91 A HN 0.547 8.672 8.150 -0.041 0.000 0.455 92 K N -2.522 117.823 120.400 -0.092 0.000 2.486 92 K HA -0.138 nan 4.320 nan 0.000 0.194 92 K C 0.408 176.932 176.600 -0.127 0.000 1.033 92 K CA 0.080 56.313 56.287 -0.090 0.000 1.004 92 K CB 0.049 32.517 32.500 -0.053 0.000 0.798 92 K HN -0.455 7.754 8.250 -0.068 0.000 0.495 93 S N 0.338 115.940 115.700 -0.163 0.000 2.572 93 S HA -0.049 nan 4.470 nan 0.000 0.279 93 S C 1.112 175.571 174.600 -0.235 0.000 1.341 93 S CA 0.565 58.658 58.200 -0.178 0.000 1.043 93 S CB 0.797 63.889 63.200 -0.181 0.000 0.887 93 S HN -0.674 7.449 8.310 -0.162 0.090 0.516 94 K N 5.687 125.990 120.400 -0.161 0.000 2.001 94 K HA -0.271 nan 4.320 nan 0.000 0.214 94 K C 1.727 178.227 176.600 -0.165 0.000 1.050 94 K CA 2.778 58.985 56.287 -0.133 0.000 0.934 94 K CB -0.120 32.331 32.500 -0.081 0.000 0.718 94 K HN 0.591 8.767 8.250 -0.124 0.000 0.443 95 S N -1.281 114.321 115.700 -0.164 0.000 2.561 95 S HA -0.076 nan 4.470 nan 0.000 0.225 95 S C 1.212 175.672 174.600 -0.234 0.000 0.977 95 S CA 0.760 58.861 58.200 -0.165 0.000 0.926 95 S CB 0.142 63.258 63.200 -0.141 0.000 0.769 95 S HN -0.541 7.681 8.310 -0.145 0.000 0.533 96 L N 2.189 123.206 121.223 -0.344 0.000 2.064 96 L HA -0.421 nan 4.340 nan 0.000 0.216 96 L C 0.600 177.289 176.870 -0.303 0.000 1.077 96 L CA 3.248 57.853 54.840 -0.392 0.000 0.766 96 L CB -0.091 41.638 42.059 -0.550 0.000 0.890 96 L HN -0.705 7.145 8.230 -0.357 0.166 0.435 97 F N -4.496 115.360 119.950 -0.157 0.000 2.335 97 F HA -0.177 nan 4.527 nan 0.000 0.296 97 F C 2.232 177.901 175.800 -0.219 0.000 1.091 97 F CA 2.464 60.356 58.000 -0.180 0.000 1.399 97 F CB -1.123 37.820 39.000 -0.094 0.000 1.067 97 F HN -0.161 7.864 8.300 -0.433 0.015 0.520 98 K N 0.359 120.741 120.400 -0.031 0.000 2.062 98 K HA -0.354 nan 4.320 nan 0.000 0.205 98 K C 2.302 178.789 176.600 -0.189 0.000 1.051 98 K CA 3.575 59.806 56.287 -0.093 0.000 0.941 98 K CB -0.425 32.027 32.500 -0.080 0.000 0.719 98 K HN -0.556 7.678 8.250 -0.027 0.000 0.440 99 N N 0.099 118.659 118.700 -0.234 0.000 2.171 99 N HA -0.197 nan 4.740 nan 0.000 0.184 99 N C 1.998 177.245 175.510 -0.438 0.000 1.021 99 N CA 2.985 55.853 53.050 -0.303 0.000 0.854 99 N CB 0.222 38.522 38.487 -0.313 0.000 0.994 99 N HN -0.037 8.216 8.380 -0.211 0.000 0.426 100 C N -0.055 118.905 119.300 -0.567 0.000 2.393 100 C HA -0.432 nan 4.460 nan 0.000 0.276 100 C C 1.504 175.699 174.990 -1.324 0.000 1.215 100 C CA 4.625 62.960 59.018 -1.139 0.000 1.743 100 C CB -1.595 25.361 27.740 -1.306 0.000 2.044 100 C HN 0.566 8.537 8.230 -0.430 0.000 0.464 101 D N -0.549 119.389 120.400 -0.770 0.000 2.149 101 D HA -0.267 nan 4.640 nan 0.000 0.198 101 D C 1.859 177.943 176.300 -0.359 0.000 0.990 101 D CA 3.422 57.169 54.000 -0.421 0.000 0.839 101 D CB 0.095 40.769 40.800 -0.211 0.000 0.948 101 D HN -0.696 7.330 8.370 -0.573 0.000 0.460 102 L N 0.280 121.307 121.223 -0.327 0.000 1.994 102 L HA -0.325 nan 4.340 nan 0.000 0.208 102 L C 1.757 178.494 176.870 -0.221 0.000 1.071 102 L CA 3.149 57.843 54.840 -0.243 0.000 0.745 102 L CB -0.157 41.784 42.059 -0.197 0.000 0.892 102 L HN -0.538 7.495 8.230 -0.330 0.000 0.431 103 M N -1.963 117.486 119.600 -0.252 0.000 2.106 103 M HA -0.442 nan 4.480 nan 0.000 0.259 103 M C 2.489 178.783 176.300 -0.011 0.000 1.068 103 M CA 3.280 58.498 55.300 -0.137 0.000 1.100 103 M CB -1.202 31.285 32.600 -0.187 0.000 1.351 103 M HN 0.009 8.098 8.290 -0.334 0.000 0.404 104 W N -2.278 118.926 121.300 -0.161 0.000 2.388 104 W HA -0.325 nan 4.660 nan 0.000 0.294 104 W C 2.222 178.509 176.519 -0.387 0.000 1.212 104 W CA 1.873 59.107 57.345 -0.184 0.000 1.271 104 W CB -1.620 27.757 29.460 -0.139 0.000 1.126 104 W HN 0.556 8.509 8.180 -0.378 0.000 0.535 105 K N -1.861 118.273 120.400 -0.443 0.000 2.148 105 K HA -0.331 nan 4.320 nan 0.000 0.204 105 K C 2.655 179.149 176.600 -0.178 0.000 1.050 105 K CA 3.223 59.041 56.287 -0.781 0.000 0.942 105 K CB -0.323 31.678 32.500 -0.833 0.000 0.724 105 K HN -0.329 7.707 8.250 -0.355 0.000 0.446 106 Q N -1.737 118.017 119.800 -0.077 0.000 2.123 106 Q HA -0.142 nan 4.340 nan 0.000 0.196 106 Q C 2.204 178.254 176.000 0.084 0.000 0.958 106 Q CA 2.949 58.774 55.803 0.036 0.000 0.841 106 Q CB 1.020 29.779 28.738 0.035 0.000 0.915 106 Q HN -0.252 7.860 8.270 -0.117 0.087 0.455 107 S N -0.092 115.661 115.700 0.088 0.000 2.566 107 S HA -0.019 nan 4.470 nan 0.000 0.234 107 S C 2.038 176.688 174.600 0.084 0.000 1.075 107 S CA 2.806 61.056 58.200 0.084 0.000 0.926 107 S CB 0.711 63.951 63.200 0.067 0.000 0.811 107 S HN 0.352 8.714 8.310 0.086 0.000 0.518 108 I N 3.246 123.884 120.570 0.112 0.000 2.353 108 I HA -0.382 nan 4.170 nan 0.000 0.248 108 I C 1.604 177.814 176.117 0.155 0.000 1.119 108 I CA 3.727 65.077 61.300 0.082 0.000 1.417 108 I CB -0.079 37.947 38.000 0.043 0.000 1.078 108 I HN -0.867 7.429 8.210 0.142 0.000 0.421 109 W N -1.490 119.772 121.300 -0.064 0.000 2.379 109 W HA -0.304 nan 4.660 nan 0.000 0.307 109 W C 2.084 178.660 176.519 0.094 0.000 1.200 109 W CA 3.788 61.137 57.345 0.006 0.000 1.297 109 W CB -1.339 28.231 29.460 0.183 0.000 1.140 109 W HN 0.469 8.891 8.180 0.403 0.000 0.507 110 T N -3.439 111.250 114.554 0.225 0.000 2.674 110 T HA -0.381 nan 4.350 nan 0.000 0.265 110 T C 2.261 176.798 174.700 -0.271 0.000 1.039 110 T CA 3.769 65.770 62.100 -0.165 0.000 1.150 110 T CB -0.775 67.993 68.868 -0.167 0.000 0.864 110 T HN -0.286 8.107 8.240 0.255 0.000 0.427 111 S N 2.108 117.743 115.700 -0.108 0.000 2.420 111 S HA -0.439 nan 4.470 nan 0.000 0.237 111 S C 2.270 176.852 174.600 -0.029 0.000 1.023 111 S CA 3.311 61.470 58.200 -0.069 0.000 0.991 111 S CB -0.279 62.910 63.200 -0.019 0.000 0.792 111 S HN -0.158 8.125 8.310 -0.045 0.000 0.488 112 T N 4.757 119.321 114.554 0.017 0.000 2.894 112 T HA -0.076 nan 4.350 nan 0.000 0.258 112 T C 1.882 176.665 174.700 0.139 0.000 1.043 112 T CA 4.042 66.184 62.100 0.071 0.000 1.141 112 T CB -0.275 68.627 68.868 0.057 0.000 0.873 112 T HN -0.750 7.491 8.240 0.030 0.017 0.449 113 I N 1.908 122.575 120.570 0.162 0.000 2.226 113 I HA -0.595 nan 4.170 nan 0.000 0.245 113 I C 1.344 177.533 176.117 0.120 0.000 1.100 113 I CA 4.427 65.803 61.300 0.127 0.000 1.374 113 I CB -0.324 37.763 38.000 0.144 0.000 1.057 113 I HN -0.230 8.098 8.210 0.198 0.000 0.413 114 S N 0.190 115.885 115.700 -0.007 0.000 2.382 114 S HA -0.366 nan 4.470 nan 0.000 0.228 114 S C 2.485 177.129 174.600 0.073 0.000 1.027 114 S CA 3.737 61.958 58.200 0.035 0.000 0.991 114 S CB -0.293 62.876 63.200 -0.051 0.000 0.823 114 S HN 0.138 8.355 8.310 -0.155 0.000 0.469 115 S N 2.574 118.309 115.700 0.059 0.000 2.368 115 S HA -0.298 nan 4.470 nan 0.000 0.225 115 S C 1.759 176.418 174.600 0.099 0.000 1.030 115 S CA 3.769 62.007 58.200 0.062 0.000 0.999 115 S CB -0.131 63.099 63.200 0.050 0.000 0.844 115 S HN -0.442 7.888 8.310 0.033 0.000 0.459 116 H N 3.373 122.470 119.070 0.045 0.000 2.363 116 H HA -0.151 nan 4.556 nan 0.000 0.301 116 H C 2.251 177.631 175.328 0.086 0.000 1.074 116 H CA 3.573 59.652 56.048 0.052 0.000 1.354 116 H CB 0.195 29.987 29.762 0.049 0.000 1.397 116 H HN -0.766 7.642 8.280 0.219 0.004 0.516 117 L N -2.114 119.212 121.223 0.172 0.000 2.131 117 L HA -0.434 nan 4.340 nan 0.000 0.210 117 L C 1.873 178.821 176.870 0.129 0.000 1.092 117 L CA 2.737 57.686 54.840 0.181 0.000 0.759 117 L CB -0.736 41.434 42.059 0.184 0.000 0.903 117 L HN -0.037 8.336 8.230 0.239 0.000 0.435 118 A N -0.855 122.009 122.820 0.073 0.000 1.858 118 A HA -0.365 nan 4.320 nan 0.000 0.216 118 A C 1.697 179.272 177.584 -0.016 0.000 1.190 118 A CA 3.654 55.713 52.037 0.037 0.000 0.617 118 A CB -0.934 18.080 19.000 0.022 0.000 0.827 118 A HN 0.304 8.307 8.150 0.083 0.197 0.443 119 T N -5.075 109.443 114.554 -0.060 0.000 2.881 119 T HA -0.283 nan 4.350 nan 0.000 0.270 119 T C 1.751 176.364 174.700 -0.145 0.000 1.068 119 T CA 2.945 64.985 62.100 -0.099 0.000 1.131 119 T CB -0.599 68.201 68.868 -0.114 0.000 0.871 119 T HN -0.344 7.794 8.240 -0.051 0.071 0.479 120 K N -1.117 119.169 120.400 -0.191 0.000 2.190 120 K HA 0.026 nan 4.320 nan 0.000 0.202 120 K C 2.055 178.408 176.600 -0.412 0.000 1.045 120 K CA 2.238 58.354 56.287 -0.285 0.000 0.976 120 K CB 1.076 33.383 32.500 -0.321 0.000 0.849 120 K HN -0.634 7.480 8.250 -0.183 0.026 0.468 121 H N -2.688 116.347 119.070 -0.059 0.000 2.551 121 H HA 0.200 nan 4.556 nan 0.000 0.271 121 H C -1.199 174.110 175.328 -0.033 0.000 0.984 121 H CA 0.685 56.713 56.048 -0.033 0.000 1.164 121 H CB 1.186 30.948 29.762 -0.001 0.000 1.437 121 H HN 0.073 8.283 8.280 0.060 0.106 0.550 122 L N -0.752 120.477 121.223 0.010 0.000 2.307 122 L HA 0.190 nan 4.340 nan 0.000 0.284 122 L C -1.440 175.410 176.870 -0.033 0.000 1.023 122 L CA -1.556 53.285 54.840 0.002 0.000 0.810 122 L CB 1.455 43.515 42.059 0.003 0.000 1.231 122 L HN -0.724 7.441 8.230 -0.030 0.047 0.423 123 K N 5.260 125.637 120.400 -0.038 0.000 2.494 123 K HA -0.165 nan 4.320 nan 0.000 0.273 123 K C 0.037 176.606 176.600 -0.050 0.000 0.970 123 K CA 0.930 57.186 56.287 -0.051 0.000 0.963 123 K CB 0.516 32.980 32.500 -0.062 0.000 0.913 123 K HN 0.400 8.632 8.250 -0.030 0.000 0.502 124 E N 1.380 121.550 120.200 -0.051 0.000 2.398 124 E HA -0.338 nan 4.350 nan 0.000 0.263 124 E C 0.632 177.204 176.600 -0.047 0.000 1.046 124 E CA 1.675 58.047 56.400 -0.047 0.000 0.908 124 E CB -0.114 29.559 29.700 -0.044 0.000 0.963 124 E HN 0.152 8.481 8.360 -0.053 0.000 0.431 125 G N 4.009 112.783 108.800 -0.044 0.000 2.257 125 G HA2 -0.414 nan 3.960 nan 0.000 0.267 125 G HA3 -0.414 nan 3.960 nan 0.000 0.267 125 G C 0.158 175.029 174.900 -0.048 0.000 0.984 125 G CA 0.020 45.093 45.100 -0.045 0.000 0.626 125 G HN 0.225 8.466 8.290 -0.042 0.024 0.540 126 G N -0.512 108.258 108.800 -0.050 0.000 2.570 126 G HA2 0.226 nan 3.960 nan 0.000 0.276 126 G HA3 0.226 nan 3.960 nan 0.000 0.276 126 G C -2.605 172.271 174.900 -0.040 0.000 1.346 126 G CA -0.824 44.247 45.100 -0.049 0.000 1.034 126 G HN -0.426 7.635 8.290 -0.048 0.200 0.512 127 L N -2.167 119.039 121.223 -0.029 0.000 2.464 127 L HA 0.768 nan 4.340 nan 0.000 0.266 127 L C -2.522 174.342 176.870 -0.010 0.000 0.965 127 L CA -0.214 54.615 54.840 -0.019 0.000 0.833 127 L CB 3.987 46.053 42.059 0.012 0.000 1.296 127 L HN -0.291 7.920 8.230 -0.031 0.000 0.405 128 L N 7.205 128.419 121.223 -0.015 0.000 2.305 128 L HA 0.771 nan 4.340 nan 0.000 0.284 128 L C -2.290 174.576 176.870 -0.006 0.000 1.013 128 L CA -1.522 53.314 54.840 -0.006 0.000 0.819 128 L CB 3.410 45.466 42.059 -0.004 0.000 1.227 128 L HN 0.953 9.166 8.230 -0.028 0.000 0.417 129 T N 4.666 119.211 114.554 -0.015 0.000 2.771 129 T HA 0.641 nan 4.350 nan 0.000 0.281 129 T C -1.037 173.678 174.700 0.026 0.000 0.982 129 T CA -2.657 59.454 62.100 0.019 0.000 0.978 129 T CB 0.929 69.777 68.868 -0.032 0.000 0.930 129 T HN 0.791 9.006 8.240 -0.042 0.000 0.447 130 L N 4.306 125.566 121.223 0.062 0.000 2.325 130 L HA 0.408 nan 4.340 nan 0.000 0.279 130 L C -0.864 176.075 176.870 0.116 0.000 1.054 130 L CA -1.338 53.542 54.840 0.066 0.000 0.804 130 L CB 2.269 44.355 42.059 0.046 0.000 1.200 130 L HN 0.683 8.847 8.230 0.072 0.109 0.436 131 A N 3.127 126.017 122.820 0.117 0.000 2.807 131 A HA 0.291 nan 4.320 nan 0.000 0.307 131 A C -0.115 177.562 177.584 0.154 0.000 1.532 131 A CA -1.083 51.044 52.037 0.149 0.000 1.215 131 A CB -0.775 18.311 19.000 0.143 0.000 1.127 131 A HN 0.463 8.666 8.150 0.089 0.000 0.543 132 G N 1.900 110.812 108.800 0.186 0.000 2.509 132 G HA2 0.153 nan 3.960 nan 0.000 0.269 132 G HA3 0.153 nan 3.960 nan 0.000 0.269 132 G C -2.254 172.787 174.900 0.234 0.000 1.416 132 G CA -1.294 43.980 45.100 0.290 0.000 1.052 132 G HN -0.038 8.356 8.290 0.173 0.000 0.542 133 A N -3.534 119.461 122.820 0.291 0.000 2.566 133 A HA 0.311 nan 4.320 nan 0.000 0.297 133 A C -0.977 176.747 177.584 0.233 0.000 1.059 133 A CA -0.320 51.842 52.037 0.208 0.000 0.691 133 A CB 2.508 21.596 19.000 0.146 0.000 1.282 133 A HN -0.519 7.963 8.150 0.553 0.000 0.401 134 K N 2.288 122.799 120.400 0.185 0.000 2.365 134 K HA -0.206 nan 4.320 nan 0.000 0.199 134 K C 1.751 178.452 176.600 0.169 0.000 1.045 134 K CA 2.370 58.755 56.287 0.163 0.000 0.962 134 K CB 0.151 32.718 32.500 0.112 0.000 0.759 134 K HN 0.610 8.959 8.250 0.165 0.000 0.469 135 A N -1.319 121.614 122.820 0.189 0.000 1.948 135 A HA -0.206 nan 4.320 nan 0.000 0.220 135 A C 1.736 179.408 177.584 0.146 0.000 1.177 135 A CA 2.629 54.779 52.037 0.189 0.000 0.636 135 A CB -0.955 18.222 19.000 0.295 0.000 0.815 135 A HN 0.425 8.680 8.150 0.217 0.025 0.449 136 A N -3.134 119.756 122.820 0.116 0.000 2.239 136 A HA -0.046 nan 4.320 nan 0.000 0.209 136 A C 1.174 178.819 177.584 0.101 0.000 1.171 136 A CA 1.192 53.256 52.037 0.045 0.000 0.768 136 A CB -0.595 18.325 19.000 -0.132 0.000 0.790 136 A HN -0.480 7.714 8.150 0.129 0.034 0.478 137 L N -2.655 118.667 121.223 0.165 0.000 2.610 137 L HA -0.132 nan 4.340 nan 0.000 0.232 137 L C -0.032 176.891 176.870 0.089 0.000 1.149 137 L CA 1.107 56.044 54.840 0.162 0.000 0.872 137 L CB -0.291 41.854 42.059 0.144 0.000 0.992 137 L HN -0.539 7.713 8.230 0.164 0.077 0.447 138 D N -3.056 117.390 120.400 0.078 0.000 2.895 138 D HA 0.183 nan 4.640 nan 0.000 0.320 138 D C -0.993 175.340 176.300 0.055 0.000 1.249 138 D CA -0.925 53.108 54.000 0.054 0.000 0.997 138 D CB 3.167 43.998 40.800 0.052 0.000 1.430 138 D HN -0.786 7.583 8.370 0.091 0.056 0.558 139 G N -1.099 107.729 108.800 0.047 0.000 2.365 139 G HA2 -0.076 nan 3.960 nan 0.000 0.249 139 G HA3 -0.076 nan 3.960 nan 0.000 0.249 139 G C -0.214 174.727 174.900 0.068 0.000 1.288 139 G CA 0.567 45.696 45.100 0.049 0.000 0.887 139 G HN 0.178 8.492 8.290 0.041 0.000 0.524 140 T N -0.129 114.470 114.554 0.076 0.000 3.378 140 T HA 0.456 nan 4.350 nan 0.000 0.359 140 T C -0.412 174.336 174.700 0.081 0.000 1.815 140 T CA -3.135 59.027 62.100 0.103 0.000 1.509 140 T CB -0.378 68.578 68.868 0.147 0.000 1.049 140 T HN -0.107 8.172 8.240 0.066 0.000 0.705 141 P HA -0.136 nan 4.420 nan 0.000 0.216 141 P C 0.693 178.012 177.300 0.032 0.000 1.150 141 P CA 1.741 64.865 63.100 0.041 0.000 0.843 141 P CB 0.066 31.788 31.700 0.036 0.000 0.787 142 G N -6.337 102.494 108.800 0.052 0.000 3.026 142 G HA2 -0.067 nan 3.960 nan 0.000 0.208 142 G HA3 -0.067 nan 3.960 nan 0.000 0.208 142 G C -1.471 173.444 174.900 0.026 0.000 1.169 142 G CA -0.320 44.809 45.100 0.048 0.000 0.788 142 G HN 0.154 8.469 8.290 0.069 0.017 0.533 143 M N -4.774 114.837 119.600 0.019 0.000 4.463 143 M HA 0.321 nan 4.480 nan 0.000 0.523 143 M C -0.950 175.356 176.300 0.009 0.000 2.065 143 M CA -0.363 54.908 55.300 -0.047 0.000 0.509 143 M CB -0.549 32.044 32.600 -0.012 0.000 2.446 143 M HN -0.195 7.945 8.290 0.041 0.174 0.576 144 I N 3.981 124.541 120.570 -0.017 0.000 2.091 144 I HA -0.435 nan 4.170 nan 0.000 0.239 144 I C 1.671 177.821 176.117 0.054 0.000 1.061 144 I CA 2.729 64.044 61.300 0.026 0.000 1.317 144 I CB -1.653 36.353 38.000 0.010 0.000 1.031 144 I HN 0.079 8.257 8.210 -0.052 0.000 0.401 145 G N -0.336 108.448 108.800 -0.027 0.000 2.476 145 G HA2 -0.433 nan 3.960 nan 0.000 0.218 145 G HA3 -0.433 nan 3.960 nan 0.000 0.218 145 G C 1.196 176.120 174.900 0.041 0.000 1.164 145 G CA 2.364 47.422 45.100 -0.069 0.000 0.768 145 G HN 0.137 8.370 8.290 -0.095 0.000 0.560 146 Y N 3.267 123.478 120.300 -0.149 0.000 2.114 146 Y HA -0.417 nan 4.550 nan 0.000 0.284 146 Y C 1.726 177.634 175.900 0.015 0.000 1.143 146 Y CA 2.056 60.102 58.100 -0.091 0.000 1.135 146 Y CB -0.317 38.050 38.460 -0.155 0.000 0.980 146 Y HN -0.251 8.030 8.280 0.002 0.000 0.499 147 G N -2.119 106.703 108.800 0.036 0.000 2.446 147 G HA2 -0.503 nan 3.960 nan 0.000 0.217 147 G HA3 -0.503 nan 3.960 nan 0.000 0.217 147 G C 1.146 176.010 174.900 -0.060 0.000 1.168 147 G CA 2.206 47.278 45.100 -0.047 0.000 0.771 147 G HN -0.013 8.380 8.290 0.172 0.000 0.551 148 M N 2.114 121.740 119.600 0.045 0.000 2.080 148 M HA -0.482 nan 4.480 nan 0.000 0.260 148 M C 2.309 178.631 176.300 0.037 0.000 1.068 148 M CA 4.074 59.422 55.300 0.079 0.000 1.109 148 M CB -0.064 32.682 32.600 0.243 0.000 1.342 148 M HN 0.060 8.403 8.290 0.089 0.000 0.405 149 A N -0.615 122.275 122.820 0.116 0.000 1.858 149 A HA -0.334 nan 4.320 nan 0.000 0.216 149 A C 1.976 179.511 177.584 -0.081 0.000 1.190 149 A CA 3.529 55.618 52.037 0.086 0.000 0.617 149 A CB -0.783 18.320 19.000 0.172 0.000 0.827 149 A HN -0.111 8.153 8.150 0.191 0.000 0.443 150 K N -2.152 118.115 120.400 -0.221 0.000 2.103 150 K HA -0.177 nan 4.320 nan 0.000 0.204 150 K C 2.822 179.111 176.600 -0.517 0.000 1.052 150 K CA 1.831 57.927 56.287 -0.318 0.000 0.945 150 K CB -0.238 32.003 32.500 -0.431 0.000 0.722 150 K HN 0.030 8.115 8.250 -0.275 0.000 0.443 151 G N -1.600 106.941 108.800 -0.432 0.000 2.422 151 G HA2 -0.267 nan 3.960 nan 0.000 0.218 151 G HA3 -0.267 nan 3.960 nan 0.000 0.218 151 G C 0.847 175.652 174.900 -0.159 0.000 1.146 151 G CA 1.954 46.851 45.100 -0.339 0.000 0.769 151 G HN 0.414 8.414 8.290 -0.305 0.107 0.547 152 A N 1.953 124.698 122.820 -0.126 0.000 1.873 152 A HA -0.301 nan 4.320 nan 0.000 0.218 152 A C 2.072 179.598 177.584 -0.096 0.000 1.193 152 A CA 3.213 55.191 52.037 -0.098 0.000 0.629 152 A CB -0.802 18.133 19.000 -0.109 0.000 0.826 152 A HN -0.299 7.777 8.150 -0.123 0.000 0.447 153 V N -1.558 118.305 119.914 -0.085 0.000 2.392 153 V HA -0.493 nan 4.120 nan 0.000 0.249 153 V C 2.337 178.465 176.094 0.057 0.000 1.059 153 V CA 4.551 66.844 62.300 -0.012 0.000 1.051 153 V CB -1.228 30.621 31.823 0.042 0.000 0.658 153 V HN -0.236 7.890 8.190 -0.107 0.000 0.455 154 H N -1.832 117.183 119.070 -0.093 0.000 2.423 154 H HA -0.127 nan 4.556 nan 0.000 0.297 154 H C 2.536 177.562 175.328 -0.503 0.000 1.075 154 H CA 1.184 57.130 56.048 -0.170 0.000 1.342 154 H CB -0.959 28.794 29.762 -0.015 0.000 1.395 154 H HN -0.250 7.859 8.280 -0.139 0.088 0.530 155 Q N -0.125 119.418 119.800 -0.428 0.000 2.050 155 Q HA -0.287 nan 4.340 nan 0.000 0.202 155 Q C 2.360 178.151 176.000 -0.348 0.000 0.980 155 Q CA 2.655 58.069 55.803 -0.647 0.000 0.840 155 Q CB -0.118 28.482 28.738 -0.230 0.000 0.898 155 Q HN -0.462 7.690 8.270 -0.197 0.000 0.424 156 L N -0.182 120.930 121.223 -0.185 0.000 2.021 156 L HA -0.411 nan 4.340 nan 0.000 0.215 156 L C 1.906 178.709 176.870 -0.112 0.000 1.074 156 L CA 3.151 57.922 54.840 -0.115 0.000 0.760 156 L CB -0.625 41.392 42.059 -0.069 0.000 0.889 156 L HN -0.062 8.076 8.230 -0.153 0.000 0.433 157 C N -1.459 117.771 119.300 -0.117 0.000 2.367 157 C HA -0.573 nan 4.460 nan 0.000 0.276 157 C C 2.051 176.973 174.990 -0.113 0.000 1.195 157 C CA 4.697 63.654 59.018 -0.101 0.000 1.756 157 C CB -2.064 25.615 27.740 -0.101 0.000 2.046 157 C HN -0.399 7.767 8.230 -0.106 0.000 0.453 158 Q N -1.508 118.183 119.800 -0.180 0.000 2.096 158 Q HA -0.357 nan 4.340 nan 0.000 0.208 158 Q C 2.401 178.350 176.000 -0.084 0.000 0.993 158 Q CA 2.369 58.090 55.803 -0.137 0.000 0.862 158 Q CB -0.769 27.828 28.738 -0.233 0.000 0.915 158 Q HN -0.393 7.710 8.270 -0.278 0.000 0.416 159 S N -0.705 114.938 115.700 -0.095 0.000 2.368 159 S HA -0.227 nan 4.470 nan 0.000 0.224 159 S C 2.431 177.005 174.600 -0.043 0.000 1.029 159 S CA 3.227 61.392 58.200 -0.057 0.000 0.988 159 S CB 0.333 63.499 63.200 -0.057 0.000 0.838 159 S HN -0.466 7.761 8.310 -0.138 0.000 0.462 160 L N 0.458 121.653 121.223 -0.046 0.000 2.291 160 L HA -0.204 nan 4.340 nan 0.000 0.214 160 L C 0.681 177.530 176.870 -0.035 0.000 1.120 160 L CA 2.153 56.972 54.840 -0.035 0.000 0.799 160 L CB -0.215 41.824 42.059 -0.033 0.000 0.925 160 L HN -0.199 7.996 8.230 -0.059 0.000 0.446 161 A N -3.451 119.345 122.820 -0.040 0.000 2.209 161 A HA -0.028 nan 4.320 nan 0.000 0.212 161 A C 0.505 178.074 177.584 -0.026 0.000 1.158 161 A CA 0.447 52.463 52.037 -0.034 0.000 0.742 161 A CB -0.004 18.977 19.000 -0.032 0.000 0.790 161 A HN -0.267 7.824 8.150 -0.048 0.030 0.472 162 G N -1.367 107.419 108.800 -0.024 0.000 2.448 162 G HA2 0.034 nan 3.960 nan 0.000 0.285 162 G HA3 0.034 nan 3.960 nan 0.000 0.285 162 G C -1.526 173.364 174.900 -0.016 0.000 1.176 162 G CA -0.830 44.260 45.100 -0.017 0.000 0.852 162 G HN -0.518 7.545 8.290 -0.028 0.211 0.530 163 K N 1.877 122.269 120.400 -0.013 0.000 2.524 163 K HA -0.290 nan 4.320 nan 0.000 0.279 163 K C 0.208 176.800 176.600 -0.013 0.000 0.993 163 K CA 1.085 57.364 56.287 -0.013 0.000 1.030 163 K CB 0.158 32.652 32.500 -0.011 0.000 0.891 163 K HN 0.157 8.400 8.250 -0.011 0.000 0.488 164 N N 1.371 120.062 118.700 -0.015 0.000 2.721 164 N HA -0.266 nan 4.740 nan 0.000 0.249 164 N C -0.153 175.349 175.510 -0.013 0.000 1.072 164 N CA 1.063 54.105 53.050 -0.014 0.000 0.710 164 N CB -0.908 37.572 38.487 -0.011 0.000 0.993 164 N HN 0.519 8.889 8.380 -0.016 0.000 0.547 165 S N -1.561 114.130 115.700 -0.015 0.000 2.503 165 S HA 0.029 nan 4.470 nan 0.000 0.217 165 S C 1.060 175.653 174.600 -0.012 0.000 0.999 165 S CA 0.985 59.178 58.200 -0.013 0.000 0.914 165 S CB 0.676 63.865 63.200 -0.017 0.000 0.782 165 S HN -0.232 8.068 8.310 -0.017 0.000 0.520 166 G N -0.380 108.409 108.800 -0.018 0.000 2.278 166 G HA2 -0.234 nan 3.960 nan 0.000 0.210 166 G HA3 -0.234 nan 3.960 nan 0.000 0.210 166 G C -0.319 174.561 174.900 -0.034 0.000 1.000 166 G CA -0.536 44.549 45.100 -0.025 0.000 0.635 166 G HN 0.037 8.271 8.290 -0.020 0.044 0.495 167 M N 3.156 122.738 119.600 -0.029 0.000 2.284 167 M HA 0.129 nan 4.480 nan 0.000 0.351 167 M C -1.460 174.818 176.300 -0.038 0.000 1.443 167 M CA -2.200 53.080 55.300 -0.033 0.000 1.031 167 M CB -1.239 31.343 32.600 -0.031 0.000 1.893 167 M HN -0.702 7.505 8.290 -0.025 0.068 0.456 168 P HA -0.108 nan 4.420 nan 0.000 0.263 168 P C -0.099 177.177 177.300 -0.040 0.000 1.168 168 P CA -0.206 62.868 63.100 -0.045 0.000 0.759 168 P CB 0.300 31.971 31.700 -0.048 0.000 0.782 169 S N 3.306 118.983 115.700 -0.039 0.000 2.737 169 S HA -0.339 nan 4.470 nan 0.000 0.315 169 S C 1.285 175.863 174.600 -0.036 0.000 1.236 169 S CA 2.454 60.633 58.200 -0.035 0.000 1.093 169 S CB 0.060 63.239 63.200 -0.034 0.000 0.832 169 S HN 0.527 8.813 8.310 -0.040 0.000 0.507 170 G N 4.328 113.107 108.800 -0.035 0.000 2.179 170 G HA2 -0.421 nan 3.960 nan 0.000 0.260 170 G HA3 -0.421 nan 3.960 nan 0.000 0.260 170 G C -1.457 173.418 174.900 -0.041 0.000 0.977 170 G CA 0.302 45.380 45.100 -0.036 0.000 0.641 170 G HN 0.399 8.669 8.290 -0.034 0.000 0.533 171 A N 0.209 123.004 122.820 -0.042 0.000 2.257 171 A HA 0.506 nan 4.320 nan 0.000 0.289 171 A C -1.753 175.801 177.584 -0.051 0.000 1.095 171 A CA -0.949 51.061 52.037 -0.046 0.000 0.836 171 A CB 1.441 20.417 19.000 -0.041 0.000 1.111 171 A HN -0.605 7.453 8.150 -0.040 0.068 0.497 172 A N -2.266 120.519 122.820 -0.059 0.000 2.498 172 A HA 0.455 nan 4.320 nan 0.000 0.298 172 A C -2.443 175.099 177.584 -0.070 0.000 1.075 172 A CA -1.257 50.736 52.037 -0.073 0.000 0.714 172 A CB 3.810 22.744 19.000 -0.109 0.000 1.299 172 A HN 0.473 8.590 8.150 -0.055 0.000 0.407 173 A N 1.038 123.815 122.820 -0.071 0.000 2.258 173 A HA 0.993 nan 4.320 nan 0.000 0.316 173 A C -2.113 175.422 177.584 -0.082 0.000 1.279 173 A CA -1.793 50.208 52.037 -0.060 0.000 0.876 173 A CB 0.922 19.893 19.000 -0.047 0.000 1.170 173 A HN 0.910 9.018 8.150 -0.070 0.000 0.520 174 I N 3.711 124.235 120.570 -0.076 0.000 2.478 174 I HA 0.425 nan 4.170 nan 0.000 0.287 174 I C -2.092 174.041 176.117 0.027 0.000 1.042 174 I CA -0.775 60.472 61.300 -0.088 0.000 1.067 174 I CB 3.642 41.467 38.000 -0.292 0.000 1.233 174 I HN 0.288 8.469 8.210 -0.048 0.000 0.431 175 A N 8.022 130.855 122.820 0.021 0.000 2.252 175 A HA 0.634 nan 4.320 nan 0.000 0.309 175 A C -1.554 176.093 177.584 0.104 0.000 1.285 175 A CA -1.420 50.650 52.037 0.055 0.000 0.900 175 A CB 0.725 19.711 19.000 -0.023 0.000 1.157 175 A HN 0.598 8.735 8.150 -0.022 0.000 0.536 176 V N 4.758 124.802 119.914 0.216 0.000 2.530 176 V HA 0.175 nan 4.120 nan 0.000 0.282 176 V C -0.948 175.244 176.094 0.165 0.000 1.048 176 V CA 0.775 63.233 62.300 0.262 0.000 0.997 176 V CB 0.600 32.652 31.823 0.383 0.000 0.987 176 V HN 0.262 8.593 8.190 0.234 0.000 0.477 177 L N 7.319 128.616 121.223 0.124 0.000 2.599 177 L HA 0.531 nan 4.340 nan 0.000 0.241 177 L C -2.065 174.871 176.870 0.110 0.000 1.207 177 L CA -3.106 51.791 54.840 0.095 0.000 0.987 177 L CB -0.284 41.786 42.059 0.018 0.000 1.318 177 L HN 0.751 8.973 8.230 0.139 0.091 0.458 178 P HA 0.252 nan 4.420 nan 0.000 0.273 178 P C -0.456 176.900 177.300 0.093 0.000 1.250 178 P CA -0.373 62.785 63.100 0.097 0.000 0.793 178 P CB 0.583 32.337 31.700 0.090 0.000 1.011 179 V N -0.712 119.236 119.914 0.058 0.000 2.599 179 V HA 0.084 nan 4.120 nan 0.000 0.237 179 V C 0.352 176.433 176.094 -0.022 0.000 1.081 179 V CA 1.916 64.245 62.300 0.049 0.000 1.107 179 V CB 0.669 32.520 31.823 0.047 0.000 0.808 179 V HN 0.052 8.269 8.190 0.045 0.000 0.486 180 T N 1.210 115.716 114.554 -0.079 0.000 3.143 180 T HA 0.307 nan 4.350 nan 0.000 0.312 180 T C -1.633 172.918 174.700 -0.248 0.000 0.986 180 T CA -0.281 61.654 62.100 -0.275 0.000 1.024 180 T CB 1.042 69.572 68.868 -0.563 0.000 1.030 180 T HN -0.129 8.095 8.240 -0.025 0.000 0.448 181 L N 3.329 124.427 121.223 -0.208 0.000 2.470 181 L HA 0.485 nan 4.340 nan 0.000 0.243 181 L C -0.592 176.172 176.870 -0.177 0.000 1.227 181 L CA -0.082 54.685 54.840 -0.121 0.000 0.824 181 L CB 0.625 42.645 42.059 -0.066 0.000 1.175 181 L HN 0.329 8.440 8.230 -0.199 0.000 0.503 182 D N -0.150 120.230 120.400 -0.034 0.000 2.420 182 D HA 0.202 nan 4.640 nan 0.000 0.255 182 D C -1.659 174.636 176.300 -0.007 0.000 1.185 182 D CA -1.168 52.869 54.000 0.061 0.000 0.904 182 D CB 1.436 42.360 40.800 0.208 0.000 1.102 182 D HN -0.130 8.238 8.370 -0.004 0.000 0.534 183 T N -0.391 114.122 114.554 -0.068 0.000 2.950 183 T HA 0.597 nan 4.350 nan 0.000 0.288 183 T C -0.547 174.109 174.700 -0.072 0.000 1.035 183 T CA -3.628 58.432 62.100 -0.068 0.000 1.028 183 T CB 1.364 70.183 68.868 -0.081 0.000 1.109 183 T HN -0.316 7.850 8.240 -0.123 0.000 0.514 184 P HA -0.153 nan 4.420 nan 0.000 0.216 184 P C 1.649 178.918 177.300 -0.053 0.000 1.150 184 P CA 2.768 65.831 63.100 -0.061 0.000 0.837 184 P CB 0.223 31.898 31.700 -0.042 0.000 0.786 185 M N -1.197 118.373 119.600 -0.050 0.000 2.065 185 M HA -0.362 nan 4.480 nan 0.000 0.259 185 M C 2.278 178.543 176.300 -0.058 0.000 1.071 185 M CA 3.304 58.577 55.300 -0.045 0.000 1.109 185 M CB -0.520 32.053 32.600 -0.046 0.000 1.313 185 M HN -0.245 8.016 8.290 -0.048 0.000 0.408 186 N N -0.689 117.940 118.700 -0.117 0.000 2.132 186 N HA -0.394 nan 4.740 nan 0.000 0.191 186 N C 2.624 178.180 175.510 0.077 0.000 1.015 186 N CA 3.567 56.502 53.050 -0.192 0.000 0.864 186 N CB -0.394 37.783 38.487 -0.517 0.000 1.006 186 N HN -0.162 8.139 8.380 -0.133 0.000 0.430 187 R N -1.176 119.359 120.500 0.058 0.000 2.066 187 R HA -0.288 nan 4.340 nan 0.000 0.232 187 R C 1.493 177.844 176.300 0.085 0.000 1.131 187 R CA 3.086 59.136 56.100 -0.085 0.000 0.955 187 R CB -0.170 29.888 30.300 -0.403 0.000 0.851 187 R HN -0.464 7.772 8.270 -0.034 0.013 0.432 188 K N -1.955 118.467 120.400 0.037 0.000 2.032 188 K HA -0.205 nan 4.320 nan 0.000 0.209 188 K C 2.167 178.808 176.600 0.069 0.000 1.048 188 K CA 2.450 58.768 56.287 0.052 0.000 0.927 188 K CB 0.353 32.865 32.500 0.020 0.000 0.712 188 K HN -0.170 8.010 8.250 -0.003 0.067 0.441 189 S N -1.408 114.324 115.700 0.053 0.000 2.387 189 S HA -0.161 nan 4.470 nan 0.000 0.226 189 S C 1.023 175.677 174.600 0.090 0.000 1.026 189 S CA 2.459 60.687 58.200 0.046 0.000 0.972 189 S CB 0.753 63.952 63.200 -0.001 0.000 0.814 189 S HN -0.108 8.220 8.310 0.030 0.000 0.477 190 M N 1.939 121.654 119.600 0.191 0.000 3.231 190 M HA 0.458 nan 4.480 nan 0.000 0.231 190 M C -2.335 174.169 176.300 0.341 0.000 1.136 190 M CA -1.933 53.531 55.300 0.274 0.000 0.990 190 M CB -0.092 32.732 32.600 0.373 0.000 1.291 190 M HN -0.264 8.059 8.290 0.230 0.105 0.565 191 P HA -0.219 nan 4.420 nan 0.000 0.216 191 P C 0.298 177.623 177.300 0.042 0.000 1.150 191 P CA 2.245 65.467 63.100 0.204 0.000 0.843 191 P CB -0.089 31.677 31.700 0.110 0.000 0.787 192 E N -3.461 116.731 120.200 -0.013 0.000 2.394 192 E HA 0.123 nan 4.350 nan 0.000 0.191 192 E C -0.821 175.662 176.600 -0.196 0.000 1.044 192 E CA -1.415 54.905 56.400 -0.133 0.000 0.939 192 E CB -0.712 28.945 29.700 -0.071 0.000 1.089 192 E HN 0.148 8.492 8.360 0.048 0.045 0.456 193 A N 0.096 122.799 122.820 -0.196 0.000 2.327 193 A HA 0.067 nan 4.320 nan 0.000 0.283 193 A C -0.870 176.327 177.584 -0.646 0.000 1.127 193 A CA -0.401 51.508 52.037 -0.212 0.000 0.810 193 A CB 0.937 20.007 19.000 0.116 0.000 1.066 193 A HN -0.383 7.617 8.150 -0.081 0.102 0.492 194 D N 3.335 123.465 120.400 -0.450 0.000 2.357 194 D HA -0.139 nan 4.640 nan 0.000 0.265 194 D C 0.709 176.615 176.300 -0.657 0.000 1.334 194 D CA -0.557 53.144 54.000 -0.500 0.000 0.984 194 D CB -0.577 40.068 40.800 -0.259 0.000 1.077 194 D HN 0.353 8.574 8.370 -0.248 0.000 0.514 195 F N 4.970 124.460 119.950 -0.766 0.000 2.408 195 F HA -0.202 nan 4.527 nan 0.000 0.300 195 F C 1.569 177.116 175.800 -0.420 0.000 1.090 195 F CA -0.029 57.441 58.000 -0.883 0.000 1.427 195 F CB -1.050 37.614 39.000 -0.560 0.000 1.070 195 F HN -0.143 7.353 8.300 -1.339 0.000 0.549 196 S N 0.214 115.826 115.700 -0.148 0.000 2.603 196 S HA -0.220 nan 4.470 nan 0.000 0.229 196 S C 0.939 175.522 174.600 -0.028 0.000 0.972 196 S CA 2.221 60.381 58.200 -0.066 0.000 0.935 196 S CB -0.949 62.202 63.200 -0.082 0.000 0.769 196 S HN -0.243 8.088 8.310 -0.229 -0.158 0.536 197 S N 0.372 116.063 115.700 -0.014 0.000 2.554 197 S HA 0.257 nan 4.470 nan 0.000 0.226 197 S C -0.251 174.546 174.600 0.327 0.000 0.980 197 S CA -0.603 57.661 58.200 0.107 0.000 0.939 197 S CB 0.581 63.843 63.200 0.104 0.000 0.832 197 S HN -0.163 8.006 8.310 -0.129 0.063 0.486 198 W N 1.437 122.744 121.300 0.012 0.000 2.365 198 W HA 0.090 nan 4.660 nan 0.000 0.316 198 W C -0.019 176.479 176.519 -0.036 0.000 1.164 198 W CA -1.443 55.898 57.345 -0.007 0.000 1.204 198 W CB 0.283 29.747 29.460 0.006 0.000 1.213 198 W HN -0.701 7.576 8.180 0.276 0.068 0.539 199 T N 6.216 120.839 114.554 0.116 0.000 2.869 199 T HA 0.317 nan 4.350 nan 0.000 0.295 199 T C -1.940 172.790 174.700 0.051 0.000 0.987 199 T CA -0.440 61.679 62.100 0.033 0.000 1.109 199 T CB 0.766 69.633 68.868 -0.001 0.000 0.932 199 T HN 0.202 8.492 8.240 0.082 0.000 0.518 200 P HA 0.097 nan 4.420 nan 0.000 0.271 200 P C 0.601 177.922 177.300 0.035 0.000 1.216 200 P CA -0.322 62.801 63.100 0.039 0.000 0.771 200 P CB 0.593 32.314 31.700 0.035 0.000 0.864 201 L N 2.106 123.333 121.223 0.006 0.000 2.189 201 L HA -0.440 nan 4.340 nan 0.000 0.214 201 L C 1.705 178.546 176.870 -0.049 0.000 1.097 201 L CA 3.394 58.223 54.840 -0.018 0.000 0.764 201 L CB -0.928 41.114 42.059 -0.028 0.000 0.900 201 L HN 0.377 8.609 8.230 0.004 0.000 0.436 202 E N -1.514 118.666 120.200 -0.033 0.000 2.204 202 E HA -0.325 nan 4.350 nan 0.000 0.194 202 E C 1.783 178.344 176.600 -0.066 0.000 0.989 202 E CA 3.172 59.536 56.400 -0.060 0.000 0.824 202 E CB -0.775 28.904 29.700 -0.034 0.000 0.756 202 E HN -0.241 8.076 8.360 -0.013 0.035 0.477 203 F N 0.594 120.454 119.950 -0.150 0.000 2.325 203 F HA -0.207 nan 4.527 nan 0.000 0.299 203 F C 0.920 176.545 175.800 -0.291 0.000 1.090 203 F CA 3.676 61.570 58.000 -0.177 0.000 1.392 203 F CB 0.458 39.377 39.000 -0.135 0.000 1.053 203 F HN -0.371 7.882 8.300 0.133 0.127 0.521 204 L N -1.679 119.403 121.223 -0.234 0.000 2.068 204 L HA -0.287 nan 4.340 nan 0.000 0.204 204 L C 1.739 178.130 176.870 -0.799 0.000 1.076 204 L CA 3.117 57.579 54.840 -0.629 0.000 0.753 204 L CB -0.347 41.432 42.059 -0.466 0.000 0.910 204 L HN -0.842 7.248 8.230 -0.075 0.095 0.439 205 V N -0.055 119.612 119.914 -0.411 0.000 2.278 205 V HA -0.628 nan 4.120 nan 0.000 0.251 205 V C 2.106 178.112 176.094 -0.147 0.000 1.062 205 V CA 4.758 66.923 62.300 -0.225 0.000 1.038 205 V CB -1.171 30.512 31.823 -0.233 0.000 0.646 205 V HN -0.043 7.976 8.190 -0.285 0.000 0.447 206 E N -1.861 118.183 120.200 -0.260 0.000 2.070 206 E HA -0.488 nan 4.350 nan 0.000 0.197 206 E C 2.265 178.662 176.600 -0.338 0.000 1.004 206 E CA 3.705 59.947 56.400 -0.263 0.000 0.805 206 E CB -0.139 29.340 29.700 -0.369 0.000 0.744 206 E HN 0.211 8.403 8.360 -0.280 0.000 0.451 207 T N 2.454 116.595 114.554 -0.688 0.000 2.674 207 T HA -0.228 nan 4.350 nan 0.000 0.265 207 T C 2.138 176.454 174.700 -0.640 0.000 1.039 207 T CA 4.919 66.476 62.100 -0.905 0.000 1.150 207 T CB -0.500 67.624 68.868 -1.241 0.000 0.864 207 T HN -0.246 7.494 8.240 -0.833 0.000 0.427 208 F N 0.030 119.821 119.950 -0.264 0.000 2.269 208 F HA -0.262 nan 4.527 nan 0.000 0.301 208 F C 1.937 177.862 175.800 0.208 0.000 1.082 208 F CA 1.074 59.117 58.000 0.072 0.000 1.360 208 F CB -1.452 37.706 39.000 0.262 0.000 1.041 208 F HN 0.266 8.093 8.300 -0.788 0.000 0.512 209 H N 1.277 120.549 119.070 0.336 0.000 2.290 209 H HA -0.394 nan 4.556 nan 0.000 0.298 209 H C 2.350 177.808 175.328 0.217 0.000 1.087 209 H CA 4.809 61.040 56.048 0.305 0.000 1.291 209 H CB 0.210 30.095 29.762 0.205 0.000 1.369 209 H HN 0.339 8.720 8.280 0.367 0.119 0.492 210 D N -0.729 119.827 120.400 0.260 0.000 2.097 210 D HA -0.302 nan 4.640 nan 0.000 0.195 210 D C 2.450 178.941 176.300 0.318 0.000 0.989 210 D CA 3.311 57.446 54.000 0.226 0.000 0.827 210 D CB -0.717 40.150 40.800 0.112 0.000 0.966 210 D HN -0.141 8.317 8.370 0.147 0.000 0.456 211 W N -0.773 120.602 121.300 0.126 0.000 2.355 211 W HA -0.253 nan 4.660 nan 0.000 0.309 211 W C 2.570 179.125 176.519 0.059 0.000 1.206 211 W CA 2.257 59.664 57.345 0.104 0.000 1.284 211 W CB -0.615 28.939 29.460 0.158 0.000 1.145 211 W HN -0.161 8.177 8.180 0.263 0.000 0.502 212 I N -3.493 117.242 120.570 0.276 0.000 2.286 212 I HA -0.413 nan 4.170 nan 0.000 0.248 212 I C 0.840 176.944 176.117 -0.021 0.000 1.115 212 I CA 3.082 64.422 61.300 0.066 0.000 1.392 212 I CB 0.306 38.290 38.000 -0.026 0.000 1.065 212 I HN -0.249 8.171 8.210 0.349 0.000 0.418 213 T N -4.756 109.818 114.554 0.033 0.000 3.273 213 T HA 0.195 nan 4.350 nan 0.000 0.242 213 T C 1.170 175.916 174.700 0.077 0.000 1.228 213 T CA -1.529 60.587 62.100 0.027 0.000 1.173 213 T CB -0.956 67.958 68.868 0.077 0.000 1.134 213 T HN -0.617 7.658 8.240 0.097 0.023 0.635 214 G N 2.073 110.913 108.800 0.066 0.000 2.262 214 G HA2 -0.506 nan 3.960 nan 0.000 0.269 214 G HA3 -0.506 nan 3.960 nan 0.000 0.269 214 G C -0.408 174.550 174.900 0.098 0.000 0.984 214 G CA 1.266 46.404 45.100 0.064 0.000 0.649 214 G HN 0.016 8.256 8.290 0.050 0.080 0.548 215 N N 2.371 121.156 118.700 0.142 0.000 2.399 215 N HA -0.102 nan 4.740 nan 0.000 0.259 215 N C -0.480 175.145 175.510 0.193 0.000 1.160 215 N CA -0.188 52.951 53.050 0.149 0.000 0.946 215 N CB 0.012 38.590 38.487 0.153 0.000 1.156 215 N HN -0.340 8.044 8.380 0.162 0.093 0.489 216 K N 1.001 121.488 120.400 0.145 0.000 3.035 216 K HA -0.446 nan 4.320 nan 0.000 0.262 216 K C -1.159 175.554 176.600 0.187 0.000 1.024 216 K CA 1.160 57.541 56.287 0.156 0.000 0.748 216 K CB -2.218 30.382 32.500 0.167 0.000 1.247 216 K HN 0.290 8.605 8.250 0.109 0.000 0.482 217 R N 0.393 120.954 120.500 0.102 0.000 2.389 217 R HA 0.062 nan 4.340 nan 0.000 0.295 217 R C -1.870 174.314 176.300 -0.195 0.000 1.075 217 R CA -1.717 54.324 56.100 -0.098 0.000 1.005 217 R CB 0.542 30.793 30.300 -0.082 0.000 0.987 217 R HN -0.594 7.716 8.270 0.091 0.014 0.452 218 P HA 0.135 nan 4.420 nan 0.000 0.290 218 P C -0.676 176.486 177.300 -0.230 0.000 1.276 218 P CA -0.732 62.223 63.100 -0.242 0.000 0.808 218 P CB 0.465 32.025 31.700 -0.234 0.000 0.966 219 N N 2.326 120.957 118.700 -0.115 0.000 2.121 219 N HA -0.237 nan 4.740 nan 0.000 0.260 219 N C 0.508 175.958 175.510 -0.101 0.000 1.229 219 N CA 0.901 53.901 53.050 -0.083 0.000 0.830 219 N CB 0.185 38.654 38.487 -0.030 0.000 1.073 219 N HN 0.273 8.609 8.380 -0.073 0.000 0.465 220 S N 0.934 116.584 115.700 -0.082 0.000 2.566 220 S HA -0.188 nan 4.470 nan 0.000 0.280 220 S C 1.272 175.840 174.600 -0.053 0.000 1.343 220 S CA 2.207 60.361 58.200 -0.077 0.000 1.036 220 S CB 0.585 63.750 63.200 -0.059 0.000 0.866 220 S HN 0.304 8.571 8.310 -0.072 0.000 0.526 221 G N 5.453 114.221 108.800 -0.053 0.000 2.241 221 G HA2 -0.354 nan 3.960 nan 0.000 0.244 221 G HA3 -0.354 nan 3.960 nan 0.000 0.244 221 G C -0.278 174.610 174.900 -0.019 0.000 0.998 221 G CA 0.164 45.244 45.100 -0.033 0.000 0.621 221 G HN 0.677 8.927 8.290 -0.066 0.000 0.519 222 S N 2.786 118.465 115.700 -0.034 0.000 2.546 222 S HA -0.189 nan 4.470 nan 0.000 0.290 222 S C -0.904 173.674 174.600 -0.036 0.000 1.262 222 S CA 2.128 60.313 58.200 -0.025 0.000 1.083 222 S CB 0.466 63.620 63.200 -0.077 0.000 0.859 222 S HN -0.671 7.500 8.310 -0.061 0.101 0.495 223 L N 7.431 128.638 121.223 -0.028 0.000 2.287 223 L HA 0.357 nan 4.340 nan 0.000 0.280 223 L C -1.331 175.513 176.870 -0.043 0.000 1.055 223 L CA -1.081 53.717 54.840 -0.069 0.000 0.863 223 L CB -0.222 41.776 42.059 -0.101 0.000 1.245 223 L HN 0.452 8.684 8.230 0.003 0.000 0.432 224 I N 4.097 124.689 120.570 0.036 0.000 2.291 224 I HA 0.162 nan 4.170 nan 0.000 0.292 224 I C -0.546 175.637 176.117 0.110 0.000 1.064 224 I CA -2.469 58.900 61.300 0.114 0.000 1.269 224 I CB -1.928 36.261 38.000 0.315 0.000 1.418 224 I HN 0.635 8.879 8.210 0.056 0.000 0.485 225 Q N 7.839 127.675 119.800 0.060 0.000 2.352 225 Q HA 0.148 nan 4.340 nan 0.000 0.260 225 Q C -0.909 175.141 176.000 0.082 0.000 0.976 225 Q CA 0.278 56.117 55.803 0.059 0.000 0.881 225 Q CB 0.653 29.407 28.738 0.027 0.000 1.235 225 Q HN 0.588 8.873 8.270 0.025 0.000 0.419 226 V N 4.536 124.496 119.914 0.076 0.000 2.349 226 V HA 0.433 nan 4.120 nan 0.000 0.284 226 V C -1.951 174.154 176.094 0.019 0.000 1.014 226 V CA -0.734 61.602 62.300 0.060 0.000 0.826 226 V CB 0.569 32.443 31.823 0.084 0.000 1.009 226 V HN -0.140 8.095 8.190 0.074 0.000 0.431 227 V N 8.560 128.468 119.914 -0.010 0.000 2.357 227 V HA 0.419 nan 4.120 nan 0.000 0.284 227 V C -0.815 175.242 176.094 -0.060 0.000 1.018 227 V CA -1.014 61.277 62.300 -0.015 0.000 0.841 227 V CB 1.929 33.752 31.823 0.000 0.000 0.991 227 V HN 0.634 8.816 8.190 -0.014 0.000 0.437 228 T N 10.685 125.212 114.554 -0.045 0.000 2.795 228 T HA 0.485 nan 4.350 nan 0.000 0.282 228 T C -0.649 174.037 174.700 -0.025 0.000 0.980 228 T CA -0.510 61.549 62.100 -0.068 0.000 1.012 228 T CB 1.175 70.019 68.868 -0.040 0.000 0.936 228 T HN 0.541 8.779 8.240 -0.003 0.000 0.457 229 T N 7.004 121.533 114.554 -0.042 0.000 2.840 229 T HA 0.280 nan 4.350 nan 0.000 0.287 229 T C -0.853 173.824 174.700 -0.037 0.000 0.991 229 T CA -0.467 61.617 62.100 -0.027 0.000 0.964 229 T CB 2.061 70.914 68.868 -0.026 0.000 0.954 229 T HN 0.359 8.560 8.240 -0.066 0.000 0.438 230 D N 4.943 125.320 120.400 -0.038 0.000 2.811 230 D HA -0.467 nan 4.640 nan 0.000 0.231 230 D C 0.390 176.663 176.300 -0.045 0.000 1.157 230 D CA 1.334 55.307 54.000 -0.045 0.000 0.716 230 D CB -1.261 39.515 40.800 -0.040 0.000 1.077 230 D HN 0.916 9.266 8.370 -0.033 0.000 0.428 231 G N -3.684 105.088 108.800 -0.047 0.000 2.284 231 G HA2 -0.496 nan 3.960 nan 0.000 0.230 231 G HA3 -0.496 nan 3.960 nan 0.000 0.230 231 G C -1.077 173.775 174.900 -0.081 0.000 1.021 231 G CA 0.037 45.106 45.100 -0.051 0.000 0.619 231 G HN 0.436 8.679 8.290 -0.042 0.022 0.510 232 K N 4.952 125.300 120.400 -0.088 0.000 2.264 232 K HA 0.285 nan 4.320 nan 0.000 0.277 232 K C -0.966 175.526 176.600 -0.181 0.000 1.067 232 K CA -1.217 54.997 56.287 -0.122 0.000 0.900 232 K CB 0.477 32.933 32.500 -0.074 0.000 1.124 232 K HN -0.199 7.934 8.250 -0.068 0.076 0.469 233 T N 9.013 123.361 114.554 -0.344 0.000 2.856 233 T HA 0.207 nan 4.350 nan 0.000 0.292 233 T C -0.753 173.711 174.700 -0.393 0.000 0.980 233 T CA 0.606 62.398 62.100 -0.513 0.000 1.091 233 T CB 0.391 68.564 68.868 -1.159 0.000 0.936 233 T HN 0.447 8.460 8.240 -0.378 0.000 0.503 234 E N 5.463 125.533 120.200 -0.217 0.000 2.224 234 E HA 0.393 nan 4.350 nan 0.000 0.265 234 E C -1.512 175.099 176.600 0.017 0.000 0.878 234 E CA -1.365 54.998 56.400 -0.062 0.000 0.759 234 E CB 3.872 33.554 29.700 -0.031 0.000 1.164 234 E HN 0.637 8.764 8.360 -0.198 0.114 0.414 235 L N 3.193 124.478 121.223 0.102 0.000 2.264 235 L HA 0.442 nan 4.340 nan 0.000 0.289 235 L C -0.479 176.453 176.870 0.103 0.000 1.044 235 L CA -0.211 54.716 54.840 0.146 0.000 0.807 235 L CB 0.377 42.572 42.059 0.227 0.000 1.192 235 L HN 0.399 8.702 8.230 0.121 0.000 0.425 236 T N 5.749 120.345 114.554 0.071 0.000 2.916 236 T HA 0.453 nan 4.350 nan 0.000 0.298 236 T C -2.725 171.958 174.700 -0.030 0.000 1.031 236 T CA -2.356 59.758 62.100 0.022 0.000 0.993 236 T CB 2.188 71.058 68.868 0.004 0.000 1.045 236 T HN 0.169 8.453 8.240 0.074 0.000 0.454 237 P HA 0.230 nan 4.420 nan 0.000 0.271 237 P C -2.127 174.919 177.300 -0.422 0.000 1.216 237 P CA -0.337 62.599 63.100 -0.273 0.000 0.776 237 P CB 0.550 32.037 31.700 -0.354 0.000 0.881 238 A N 3.229 125.811 122.820 -0.396 0.000 2.340 238 A HA 0.316 nan 4.320 nan 0.000 0.331 238 A C -1.898 175.443 177.584 -0.404 0.000 1.140 238 A CA -0.579 51.267 52.037 -0.319 0.000 0.801 238 A CB 2.771 21.706 19.000 -0.108 0.000 1.234 238 A HN 0.390 8.374 8.150 -0.278 0.000 0.469 239 Y N -0.793 119.549 120.300 0.069 0.000 2.328 239 Y HA 0.318 nan 4.550 nan 0.000 0.337 239 Y C -0.277 175.695 175.900 0.121 0.000 0.966 239 Y CA -2.477 55.673 58.100 0.083 0.000 1.136 239 Y CB 0.891 39.384 38.460 0.055 0.000 1.170 239 Y HN 0.036 8.303 8.280 -0.021 0.000 0.470 240 F N 0.000 120.055 119.950 0.176 0.000 2.286 240 F HA 0.000 nan 4.527 nan 0.000 0.279 240 F CA 0.000 58.069 58.000 0.115 0.000 1.383 240 F CB 0.000 39.056 39.000 0.093 0.000 1.145 240 F HN 0.000 8.565 8.300 0.441 0.000 0.574