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_A 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 0.000 176.482 176.600 -0.197 0.000 1.382 5 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 5 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 6 A N 0.452 123.053 122.820 -0.365 0.000 2.612 6 A HA 0.266 nan 4.320 nan 0.000 0.293 6 A C -1.621 175.277 177.584 -1.144 0.000 1.075 6 A CA -0.065 51.585 52.037 -0.645 0.000 0.680 6 A CB 1.790 20.354 19.000 -0.727 0.000 1.279 6 A HN -0.440 7.532 8.150 -0.296 0.000 0.411 7 R N -2.876 117.090 120.500 -0.890 0.000 2.676 7 R HA 0.177 nan 4.340 nan 0.000 0.241 7 R C -0.222 175.863 176.300 -0.359 0.000 0.964 7 R CA 0.467 56.090 56.100 -0.794 0.000 1.054 7 R CB 3.147 33.225 30.300 -0.369 0.000 1.603 7 R HN -0.050 8.098 8.270 -0.599 -0.237 0.577 8 R N 0.596 120.965 120.500 -0.219 0.000 2.337 8 R HA 0.504 nan 4.340 nan 0.000 0.319 8 R C -1.714 174.676 176.300 0.150 0.000 0.954 8 R CA -0.488 55.685 56.100 0.121 0.000 0.840 8 R CB 1.967 32.279 30.300 0.021 0.000 1.164 8 R HN -0.053 8.368 8.270 -0.320 -0.343 0.472 9 V N 5.757 125.827 119.914 0.261 0.000 2.444 9 V HA 0.621 nan 4.120 nan 0.000 0.294 9 V C -1.501 174.666 176.094 0.123 0.000 1.022 9 V CA -0.998 61.396 62.300 0.156 0.000 0.850 9 V CB 2.552 34.468 31.823 0.156 0.000 0.992 9 V HN 0.684 9.102 8.190 0.380 0.000 0.426 10 L N 6.867 128.167 121.223 0.129 0.000 2.276 10 L HA 0.600 nan 4.340 nan 0.000 0.286 10 L C -1.260 175.667 176.870 0.095 0.000 1.061 10 L CA -0.257 54.637 54.840 0.091 0.000 0.807 10 L CB 0.754 42.899 42.059 0.142 0.000 1.177 10 L HN 0.436 8.747 8.230 0.135 0.000 0.429 11 V N 4.796 124.747 119.914 0.062 0.000 2.304 11 V HA 0.337 nan 4.120 nan 0.000 0.278 11 V C -1.116 175.031 176.094 0.089 0.000 1.018 11 V CA -1.464 60.892 62.300 0.092 0.000 0.814 11 V CB 0.182 32.055 31.823 0.083 0.000 1.021 11 V HN 0.512 8.702 8.190 0.001 0.000 0.440 12 Y N 8.775 129.106 120.300 0.052 0.000 2.402 12 Y HA 0.049 nan 4.550 nan 0.000 0.333 12 Y C 0.379 176.319 175.900 0.066 0.000 1.076 12 Y CA 0.675 58.814 58.100 0.064 0.000 1.299 12 Y CB 0.998 39.505 38.460 0.079 0.000 1.197 12 Y HN 0.670 9.116 8.280 0.276 0.000 0.517 13 G N 6.424 115.339 108.800 0.192 0.000 2.132 13 G HA2 -0.495 nan 3.960 nan 0.000 0.234 13 G HA3 -0.495 nan 3.960 nan 0.000 0.234 13 G C 0.592 175.539 174.900 0.079 0.000 0.989 13 G CA 0.129 45.327 45.100 0.162 0.000 0.676 13 G HN 0.972 9.159 8.290 -0.015 0.094 0.522 14 G N -0.031 108.786 108.800 0.028 0.000 2.507 14 G HA2 -0.430 nan 3.960 nan 0.000 0.221 14 G HA3 -0.430 nan 3.960 nan 0.000 0.221 14 G C 0.267 175.165 174.900 -0.004 0.000 1.119 14 G CA 1.602 46.703 45.100 0.003 0.000 0.751 14 G HN -0.159 8.087 8.290 -0.000 0.043 0.574 15 R N -0.078 120.421 120.500 -0.002 0.000 2.320 15 R HA 0.086 nan 4.340 nan 0.000 0.211 15 R C 0.422 176.727 176.300 0.009 0.000 0.931 15 R CA -0.698 55.401 56.100 -0.003 0.000 1.071 15 R CB -0.043 30.254 30.300 -0.005 0.000 1.025 15 R HN -0.773 7.678 8.270 -0.002 -0.182 0.495 16 G N -0.727 108.088 108.800 0.025 0.000 2.580 16 G HA2 0.101 nan 3.960 nan 0.000 0.278 16 G HA3 0.101 nan 3.960 nan 0.000 0.278 16 G C -0.524 174.386 174.900 0.016 0.000 1.212 16 G CA -0.660 44.458 45.100 0.030 0.000 0.939 16 G HN -0.487 7.764 8.290 0.034 0.060 0.513 17 A N 2.090 124.916 122.820 0.010 0.000 1.873 17 A HA -0.205 nan 4.320 nan 0.000 0.218 17 A C 2.120 179.701 177.584 -0.004 0.000 1.193 17 A CA 3.213 55.246 52.037 -0.006 0.000 0.629 17 A CB -0.363 18.627 19.000 -0.016 0.000 0.826 17 A HN 0.387 8.545 8.150 0.014 0.000 0.447 18 L N -1.982 119.252 121.223 0.019 0.000 2.156 18 L HA -0.225 nan 4.340 nan 0.000 0.208 18 L C 1.875 178.767 176.870 0.037 0.000 1.095 18 L CA 2.044 56.902 54.840 0.031 0.000 0.770 18 L CB -0.714 41.392 42.059 0.078 0.000 0.914 18 L HN -0.131 8.118 8.230 0.032 0.000 0.439 19 G N -1.513 107.315 108.800 0.046 0.000 2.453 19 G HA2 -0.405 nan 3.960 nan 0.000 0.215 19 G HA3 -0.405 nan 3.960 nan 0.000 0.215 19 G C 1.445 176.338 174.900 -0.013 0.000 1.201 19 G CA 2.298 47.420 45.100 0.037 0.000 0.784 19 G HN 0.336 8.561 8.290 0.050 0.095 0.545 20 S N 3.037 118.722 115.700 -0.024 0.000 2.374 20 S HA -0.370 nan 4.470 nan 0.000 0.227 20 S C 2.312 176.859 174.600 -0.089 0.000 1.037 20 S CA 4.028 62.198 58.200 -0.050 0.000 1.024 20 S CB -0.624 62.551 63.200 -0.041 0.000 0.861 20 S HN 0.005 8.308 8.310 -0.010 0.000 0.456 21 R N 0.243 120.684 120.500 -0.099 0.000 2.096 21 R HA -0.195 nan 4.340 nan 0.000 0.235 21 R C 2.484 178.620 176.300 -0.274 0.000 1.127 21 R CA 2.327 58.336 56.100 -0.151 0.000 0.968 21 R CB -0.943 29.285 30.300 -0.121 0.000 0.861 21 R HN -0.709 7.519 8.270 -0.069 0.000 0.440 22 C N -0.093 119.033 119.300 -0.289 0.000 2.429 22 C HA -0.159 nan 4.460 nan 0.000 0.277 22 C C 2.359 177.028 174.990 -0.535 0.000 1.262 22 C CA 4.488 63.149 59.018 -0.596 0.000 1.733 22 C CB -1.636 25.973 27.740 -0.218 0.000 2.010 22 C HN -0.244 7.892 8.230 -0.155 0.000 0.483 23 V N 0.815 120.612 119.914 -0.194 0.000 2.237 23 V HA -0.543 nan 4.120 nan 0.000 0.245 23 V C 2.017 178.044 176.094 -0.111 0.000 1.046 23 V CA 4.958 67.210 62.300 -0.080 0.000 1.007 23 V CB -0.527 31.261 31.823 -0.058 0.000 0.638 23 V HN -0.095 8.011 8.190 -0.141 0.000 0.445 24 Q N -1.375 118.341 119.800 -0.139 0.000 2.096 24 Q HA -0.494 nan 4.340 nan 0.000 0.208 24 Q C 2.462 178.359 176.000 -0.170 0.000 0.993 24 Q CA 3.521 59.245 55.803 -0.131 0.000 0.862 24 Q CB -0.340 28.324 28.738 -0.123 0.000 0.915 24 Q HN -0.098 8.091 8.270 -0.135 0.000 0.416 25 A N -0.950 121.695 122.820 -0.291 0.000 1.902 25 A HA -0.216 nan 4.320 nan 0.000 0.217 25 A C 2.429 179.912 177.584 -0.168 0.000 1.181 25 A CA 2.947 54.818 52.037 -0.277 0.000 0.623 25 A CB -0.602 18.155 19.000 -0.405 0.000 0.818 25 A HN 0.031 7.958 8.150 -0.371 0.000 0.443 26 F N -2.567 117.243 119.950 -0.234 0.000 2.149 26 F HA -0.067 nan 4.527 nan 0.000 0.294 26 F C 2.304 177.993 175.800 -0.184 0.000 1.095 26 F CA 0.564 58.349 58.000 -0.358 0.000 1.276 26 F CB -1.175 37.757 39.000 -0.113 0.000 1.023 26 F HN -0.739 7.325 8.300 -0.370 0.014 0.480 27 R N -0.762 119.810 120.500 0.120 0.000 2.113 27 R HA -0.406 nan 4.340 nan 0.000 0.244 27 R C 2.565 178.885 176.300 0.034 0.000 1.142 27 R CA 2.667 58.814 56.100 0.078 0.000 0.953 27 R CB -0.979 29.338 30.300 0.028 0.000 0.860 27 R HN 0.570 8.914 8.270 0.124 0.000 0.438 28 A N -2.826 119.983 122.820 -0.018 0.000 2.248 28 A HA -0.043 nan 4.320 nan 0.000 0.210 28 A C 0.722 178.278 177.584 -0.046 0.000 1.174 28 A CA 1.470 53.489 52.037 -0.030 0.000 0.750 28 A CB -0.742 18.227 19.000 -0.052 0.000 0.780 28 A HN -0.481 7.647 8.150 -0.037 0.000 0.478 29 R N -3.638 116.807 120.500 -0.091 0.000 2.393 29 R HA 0.050 nan 4.340 nan 0.000 0.244 29 R C -0.944 175.403 176.300 0.078 0.000 0.920 29 R CA -0.566 55.469 56.100 -0.107 0.000 1.076 29 R CB 0.153 30.209 30.300 -0.408 0.000 1.119 29 R HN -0.564 7.459 8.270 -0.122 0.173 0.524 30 N N -3.470 115.310 118.700 0.133 0.000 2.754 30 N HA -0.372 nan 4.740 nan 0.000 0.248 30 N C -0.733 175.046 175.510 0.448 0.000 1.093 30 N CA 1.137 54.330 53.050 0.237 0.000 0.699 30 N CB -1.226 37.376 38.487 0.191 0.000 1.016 30 N HN -0.086 8.142 8.380 0.070 0.195 0.552 31 W N -2.481 118.890 121.300 0.117 0.000 2.237 31 W HA 0.024 nan 4.660 nan 0.000 0.335 31 W C -0.218 176.397 176.519 0.161 0.000 1.230 31 W CA -1.734 55.685 57.345 0.125 0.000 1.253 31 W CB 0.485 29.995 29.460 0.082 0.000 1.129 31 W HN -0.340 8.073 8.180 0.388 0.000 0.590 32 W N 2.372 123.797 121.300 0.208 0.000 2.356 32 W HA 0.041 nan 4.660 nan 0.000 0.311 32 W C -1.891 174.721 176.519 0.155 0.000 1.328 32 W CA 0.532 57.952 57.345 0.125 0.000 1.251 32 W CB 0.453 29.938 29.460 0.041 0.000 1.280 32 W HN 0.460 8.901 8.180 0.434 0.000 0.524 33 V N 8.983 128.671 119.914 -0.376 0.000 2.407 33 V HA 0.574 nan 4.120 nan 0.000 0.291 33 V C -1.883 173.788 176.094 -0.704 0.000 1.018 33 V CA -2.150 59.919 62.300 -0.386 0.000 0.842 33 V CB 1.194 32.999 31.823 -0.030 0.000 0.996 33 V HN 0.553 8.564 8.190 -0.300 0.000 0.426 34 A N 7.397 129.722 122.820 -0.824 0.000 2.290 34 A HA 0.704 nan 4.320 nan 0.000 0.310 34 A C -2.032 175.400 177.584 -0.252 0.000 1.202 34 A CA -1.927 49.767 52.037 -0.572 0.000 0.837 34 A CB 1.680 20.360 19.000 -0.533 0.000 1.139 34 A HN 0.803 8.504 8.150 -0.749 0.000 0.509 35 S N 2.093 117.685 115.700 -0.180 0.000 2.451 35 S HA 0.799 nan 4.470 nan 0.000 0.301 35 S C -1.362 173.155 174.600 -0.137 0.000 1.116 35 S CA -2.120 56.006 58.200 -0.123 0.000 1.093 35 S CB 1.643 64.788 63.200 -0.091 0.000 1.017 35 S HN 0.804 8.900 8.310 -0.186 0.102 0.482 36 I N 7.013 127.471 120.570 -0.187 0.000 2.382 36 I HA 0.567 nan 4.170 nan 0.000 0.286 36 I C -2.421 173.520 176.117 -0.294 0.000 1.002 36 I CA -0.351 60.762 61.300 -0.312 0.000 1.135 36 I CB 1.663 39.318 38.000 -0.575 0.000 1.288 36 I HN 0.450 8.563 8.210 -0.161 0.000 0.448 37 D N 6.877 127.173 120.400 -0.173 0.000 2.792 37 D HA 0.144 nan 4.640 nan 0.000 0.335 37 D C -0.667 175.617 176.300 -0.026 0.000 1.353 37 D CA -0.186 53.770 54.000 -0.073 0.000 0.839 37 D CB 4.288 45.069 40.800 -0.032 0.000 1.396 37 D HN -0.325 7.958 8.370 -0.145 0.000 0.479 38 V N -5.060 114.864 119.914 0.015 0.000 3.510 38 V HA 0.053 nan 4.120 nan 0.000 0.270 38 V C -1.058 175.043 176.094 0.011 0.000 1.201 38 V CA 1.022 63.336 62.300 0.024 0.000 1.166 38 V CB -1.150 30.699 31.823 0.042 0.000 0.825 38 V HN 0.259 8.468 8.190 0.032 0.000 0.484 39 V N -7.558 112.356 119.914 -0.000 0.000 3.181 39 V HA 0.471 nan 4.120 nan 0.000 0.308 39 V C -1.871 174.213 176.094 -0.017 0.000 1.214 39 V CA -3.268 59.029 62.300 -0.005 0.000 1.053 39 V CB 2.341 34.164 31.823 -0.000 0.000 1.069 39 V HN -0.979 7.101 8.190 -0.005 0.108 0.441 40 E N -0.338 119.853 120.200 -0.016 0.000 2.373 40 E HA -0.011 nan 4.350 nan 0.000 0.263 40 E C -1.220 175.363 176.600 -0.028 0.000 1.073 40 E CA -0.351 56.035 56.400 -0.024 0.000 0.894 40 E CB 1.403 31.092 29.700 -0.017 0.000 1.008 40 E HN 0.124 8.477 8.360 -0.011 0.000 0.420 41 N N 5.084 123.760 118.700 -0.039 0.000 2.626 41 N HA 0.190 nan 4.740 nan 0.000 0.242 41 N C 0.530 176.016 175.510 -0.040 0.000 1.005 41 N CA -1.301 51.725 53.050 -0.040 0.000 0.905 41 N CB 0.458 38.914 38.487 -0.051 0.000 1.128 41 N HN 0.059 8.410 8.380 -0.047 0.000 0.512 42 E N 5.534 125.717 120.200 -0.029 0.000 2.273 42 E HA -0.338 nan 4.350 nan 0.000 0.198 42 E C 0.560 177.145 176.600 -0.026 0.000 1.002 42 E CA 2.544 58.930 56.400 -0.023 0.000 0.828 42 E CB -0.157 29.533 29.700 -0.016 0.000 0.747 42 E HN 0.671 9.016 8.360 -0.024 0.000 0.491 43 E N -4.206 115.975 120.200 -0.032 0.000 2.465 43 E HA 0.093 nan 4.350 nan 0.000 0.191 43 E C -0.925 175.649 176.600 -0.044 0.000 1.053 43 E CA -0.680 55.701 56.400 -0.033 0.000 0.869 43 E CB 0.281 29.961 29.700 -0.034 0.000 0.977 43 E HN -0.441 8.162 8.360 -0.034 -0.263 0.483 44 A N -0.288 122.495 122.820 -0.063 0.000 2.325 44 A HA 0.399 nan 4.320 nan 0.000 0.333 44 A C -0.399 177.107 177.584 -0.130 0.000 1.155 44 A CA -1.266 50.708 52.037 -0.105 0.000 0.814 44 A CB 0.810 19.730 19.000 -0.132 0.000 1.206 44 A HN -0.205 7.726 8.150 -0.057 0.185 0.482 45 S N 1.359 116.931 115.700 -0.214 0.000 2.407 45 S HA -0.288 nan 4.470 nan 0.000 0.235 45 S C -0.192 174.337 174.600 -0.119 0.000 1.036 45 S CA 2.922 61.002 58.200 -0.200 0.000 1.013 45 S CB 0.259 63.158 63.200 -0.502 0.000 0.820 45 S HN 0.142 8.290 8.310 -0.270 0.000 0.476 46 A N -1.607 121.088 122.820 -0.207 0.000 2.604 46 A HA 0.265 nan 4.320 nan 0.000 0.295 46 A C -2.784 174.727 177.584 -0.122 0.000 1.067 46 A CA -0.242 51.731 52.037 -0.107 0.000 0.683 46 A CB 2.808 21.786 19.000 -0.036 0.000 1.281 46 A HN -0.805 7.106 8.150 -0.308 0.055 0.407 47 S N -0.264 115.398 115.700 -0.063 0.000 2.594 47 S HA 0.730 nan 4.470 nan 0.000 0.296 47 S C -1.335 173.239 174.600 -0.043 0.000 1.124 47 S CA -0.908 57.253 58.200 -0.063 0.000 1.011 47 S CB 2.041 65.211 63.200 -0.050 0.000 1.016 47 S HN -0.001 8.290 8.310 -0.033 0.000 0.485 48 V N 6.714 126.592 119.914 -0.060 0.000 2.427 48 V HA 0.244 nan 4.120 nan 0.000 0.286 48 V C -1.297 174.763 176.094 -0.057 0.000 1.034 48 V CA -1.027 61.243 62.300 -0.050 0.000 0.893 48 V CB 1.755 33.540 31.823 -0.063 0.000 0.982 48 V HN 0.983 9.122 8.190 -0.085 0.000 0.452 49 I N 6.340 126.892 120.570 -0.031 0.000 2.321 49 I HA 0.372 nan 4.170 nan 0.000 0.291 49 I C -0.307 175.807 176.117 -0.006 0.000 0.998 49 I CA -2.491 58.797 61.300 -0.021 0.000 1.227 49 I CB -0.121 37.875 38.000 -0.006 0.000 1.368 49 I HN -0.210 8.152 8.210 -0.019 -0.163 0.466 50 V N 9.133 129.048 119.914 0.001 0.000 2.405 50 V HA -0.092 nan 4.120 nan 0.000 0.264 50 V C -0.925 175.208 176.094 0.065 0.000 1.048 50 V CA -0.606 61.721 62.300 0.044 0.000 0.966 50 V CB -1.130 30.732 31.823 0.064 0.000 1.015 50 V HN 0.285 8.468 8.190 -0.012 0.000 0.477 51 K N 8.549 128.988 120.400 0.065 0.000 2.453 51 K HA -0.168 nan 4.320 nan 0.000 0.280 51 K C -0.333 176.331 176.600 0.106 0.000 1.045 51 K CA 0.413 56.742 56.287 0.069 0.000 1.059 51 K CB 0.377 32.908 32.500 0.052 0.000 0.901 51 K HN -0.191 8.385 8.250 0.050 -0.296 0.475 52 M N 4.835 124.492 119.600 0.095 0.000 2.227 52 M HA -0.005 nan 4.480 nan 0.000 0.349 52 M C 0.014 176.389 176.300 0.125 0.000 1.443 52 M CA -0.329 55.040 55.300 0.116 0.000 1.110 52 M CB -1.068 31.580 32.600 0.080 0.000 1.773 52 M HN 0.255 8.589 8.290 0.073 0.000 0.463 53 T N 3.753 118.424 114.554 0.194 0.000 2.932 53 T HA 0.217 nan 4.350 nan 0.000 0.318 53 T C -1.153 173.753 174.700 0.342 0.000 1.265 53 T CA -0.931 61.294 62.100 0.208 0.000 1.036 53 T CB 1.742 70.707 68.868 0.161 0.000 1.209 53 T HN 0.222 8.615 8.240 0.255 0.000 0.484 54 D N 2.485 123.056 120.400 0.284 0.000 2.347 54 D HA 0.113 nan 4.640 nan 0.000 0.213 54 D C -0.253 176.341 176.300 0.489 0.000 0.985 54 D CA 1.314 55.550 54.000 0.392 0.000 0.879 54 D CB 0.368 41.303 40.800 0.226 0.000 0.919 54 D HN 0.182 8.668 8.370 0.193 0.000 0.526 55 S N 1.527 117.386 115.700 0.265 0.000 2.416 55 S HA 0.039 nan 4.470 nan 0.000 0.302 55 S C 0.508 175.002 174.600 -0.177 0.000 1.120 55 S CA -0.702 57.552 58.200 0.090 0.000 1.067 55 S CB -0.244 62.972 63.200 0.026 0.000 1.057 55 S HN -0.753 7.631 8.310 0.219 0.058 0.518 56 F N 9.002 128.581 119.950 -0.618 0.000 2.120 56 F HA -0.332 nan 4.527 nan 0.000 0.300 56 F C 0.507 175.948 175.800 -0.599 0.000 1.095 56 F CA 3.673 60.931 58.000 -1.237 0.000 1.249 56 F CB -0.114 38.179 39.000 -1.179 0.000 0.995 56 F HN -0.030 8.240 8.300 -0.049 0.000 0.480 57 T N -4.052 110.163 114.554 -0.565 0.000 2.833 57 T HA -0.371 nan 4.350 nan 0.000 0.269 57 T C 2.321 176.803 174.700 -0.364 0.000 1.054 57 T CA 3.144 64.948 62.100 -0.494 0.000 1.135 57 T CB -0.840 67.888 68.868 -0.233 0.000 0.869 57 T HN 0.287 8.373 8.240 -0.260 -0.001 0.466 58 E N 2.323 122.374 120.200 -0.247 0.000 2.012 58 E HA -0.439 nan 4.350 nan 0.000 0.197 58 E C 1.586 178.086 176.600 -0.167 0.000 1.007 58 E CA 3.388 59.699 56.400 -0.148 0.000 0.816 58 E CB -0.410 29.255 29.700 -0.059 0.000 0.762 58 E HN -0.347 7.733 8.360 -0.230 0.141 0.451 59 Q N -0.667 119.026 119.800 -0.178 0.000 2.061 59 Q HA -0.353 nan 4.340 nan 0.000 0.204 59 Q C 2.291 178.184 176.000 -0.179 0.000 0.984 59 Q CA 3.085 58.825 55.803 -0.105 0.000 0.846 59 Q CB -0.066 28.683 28.738 0.019 0.000 0.902 59 Q HN -0.395 7.757 8.270 -0.196 0.000 0.421 60 A N -0.804 121.758 122.820 -0.430 0.000 1.851 60 A HA -0.413 nan 4.320 nan 0.000 0.216 60 A C 1.946 179.405 177.584 -0.208 0.000 1.195 60 A CA 3.506 55.314 52.037 -0.382 0.000 0.622 60 A CB -1.025 17.524 19.000 -0.751 0.000 0.831 60 A HN 0.278 8.008 8.150 -0.699 0.000 0.444 61 D N -1.612 118.648 120.400 -0.233 0.000 2.190 61 D HA -0.365 nan 4.640 nan 0.000 0.200 61 D C 2.642 178.905 176.300 -0.062 0.000 0.992 61 D CA 3.415 57.336 54.000 -0.133 0.000 0.854 61 D CB -0.441 40.279 40.800 -0.135 0.000 0.936 61 D HN -0.518 7.660 8.370 -0.319 0.000 0.462 62 Q N 0.457 120.221 119.800 -0.059 0.000 1.965 62 Q HA -0.239 nan 4.340 nan 0.000 0.200 62 Q C 2.167 178.176 176.000 0.014 0.000 0.981 62 Q CA 3.417 59.210 55.803 -0.017 0.000 0.834 62 Q CB 0.326 29.056 28.738 -0.012 0.000 0.900 62 Q HN -0.427 7.774 8.270 -0.095 0.013 0.426 63 V N -0.027 119.905 119.914 0.031 0.000 2.324 63 V HA -0.498 nan 4.120 nan 0.000 0.250 63 V C 2.121 178.274 176.094 0.098 0.000 1.060 63 V CA 4.814 67.157 62.300 0.073 0.000 1.042 63 V CB -0.631 31.278 31.823 0.143 0.000 0.650 63 V HN 0.281 8.479 8.190 0.014 0.000 0.450 64 T N -0.180 114.433 114.554 0.100 0.000 2.821 64 T HA -0.283 nan 4.350 nan 0.000 0.267 64 T C 1.635 176.403 174.700 0.114 0.000 1.046 64 T CA 4.650 66.839 62.100 0.149 0.000 1.139 64 T CB -0.751 68.201 68.868 0.139 0.000 0.871 64 T HN 0.293 8.570 8.240 0.063 0.000 0.454 65 A N 2.073 124.929 122.820 0.061 0.000 1.841 65 A HA -0.287 nan 4.320 nan 0.000 0.214 65 A C 1.757 179.367 177.584 0.044 0.000 1.195 65 A CA 3.142 55.207 52.037 0.046 0.000 0.611 65 A CB -0.848 18.166 19.000 0.022 0.000 0.835 65 A HN -0.151 7.941 8.150 0.038 0.082 0.443 66 E N -1.344 118.876 120.200 0.035 0.000 2.049 66 E HA -0.433 nan 4.350 nan 0.000 0.198 66 E C 2.462 179.078 176.600 0.028 0.000 1.007 66 E CA 3.317 59.733 56.400 0.027 0.000 0.809 66 E CB 0.000 29.712 29.700 0.019 0.000 0.749 66 E HN -0.189 8.190 8.360 0.031 0.000 0.450 67 V N -1.133 118.804 119.914 0.039 0.000 2.332 67 V HA -0.366 nan 4.120 nan 0.000 0.248 67 V C 2.177 178.218 176.094 -0.087 0.000 1.055 67 V CA 4.512 66.816 62.300 0.007 0.000 1.038 67 V CB -0.759 31.104 31.823 0.067 0.000 0.651 67 V HN 0.363 8.589 8.190 0.059 0.000 0.450 68 G N -2.132 106.674 108.800 0.009 0.000 2.442 68 G HA2 -0.371 nan 3.960 nan 0.000 0.219 68 G HA3 -0.371 nan 3.960 nan 0.000 0.219 68 G C 1.287 176.179 174.900 -0.013 0.000 1.141 68 G CA 2.176 47.293 45.100 0.028 0.000 0.763 68 G HN -0.063 8.267 8.290 0.085 0.011 0.554 69 K N 1.824 122.222 120.400 -0.002 0.000 1.995 69 K HA -0.131 nan 4.320 nan 0.000 0.207 69 K C 2.783 179.373 176.600 -0.017 0.000 1.041 69 K CA 1.167 57.451 56.287 -0.005 0.000 0.942 69 K CB -0.776 31.729 32.500 0.008 0.000 0.731 69 K HN -0.537 7.720 8.250 0.012 0.000 0.439 70 L N -0.118 121.107 121.223 0.004 0.000 2.119 70 L HA -0.390 nan 4.340 nan 0.000 0.226 70 L C 1.571 178.423 176.870 -0.031 0.000 1.093 70 L CA 3.160 58.021 54.840 0.035 0.000 0.806 70 L CB 0.027 42.151 42.059 0.108 0.000 0.902 70 L HN -0.555 7.683 8.230 0.013 0.000 0.444 71 L N -6.938 114.224 121.223 -0.103 0.000 2.307 71 L HA -0.088 nan 4.340 nan 0.000 0.211 71 L C 1.248 178.026 176.870 -0.153 0.000 1.099 71 L CA 0.331 55.058 54.840 -0.189 0.000 0.816 71 L CB 0.548 42.428 42.059 -0.299 0.000 0.952 71 L HN -0.486 7.660 8.230 -0.116 0.015 0.455 72 G N 0.441 109.183 108.800 -0.097 0.000 2.690 72 G HA2 -0.576 nan 3.960 nan 0.000 0.334 72 G HA3 -0.576 nan 3.960 nan 0.000 0.334 72 G C -1.346 173.532 174.900 -0.038 0.000 1.250 72 G CA 1.867 46.935 45.100 -0.055 0.000 0.994 72 G HN -0.239 7.894 8.290 -0.088 0.105 0.549 73 D N 2.074 122.445 120.400 -0.048 0.000 2.340 73 D HA -0.050 nan 4.640 nan 0.000 0.220 73 D C 0.020 176.284 176.300 -0.061 0.000 1.039 73 D CA 0.188 54.164 54.000 -0.038 0.000 0.866 73 D CB -0.376 40.400 40.800 -0.040 0.000 0.913 73 D HN 0.174 8.509 8.370 -0.059 0.000 0.523 74 Q N 0.566 120.303 119.800 -0.105 0.000 2.323 74 Q HA -0.050 nan 4.340 nan 0.000 0.257 74 Q C -0.734 175.206 176.000 -0.100 0.000 1.022 74 Q CA 0.039 55.757 55.803 -0.141 0.000 0.919 74 Q CB 0.633 29.218 28.738 -0.255 0.000 1.220 74 Q HN -0.210 7.827 8.270 -0.123 0.159 0.427 75 K N 4.994 125.356 120.400 -0.063 0.000 2.363 75 K HA 0.039 nan 4.320 nan 0.000 0.289 75 K C -0.343 176.234 176.600 -0.039 0.000 1.063 75 K CA -1.045 55.229 56.287 -0.022 0.000 0.967 75 K CB -1.237 31.246 32.500 -0.028 0.000 0.987 75 K HN 0.314 8.521 8.250 -0.071 0.000 0.473 76 V N 0.683 120.599 119.914 0.003 0.000 2.881 76 V HA 0.142 nan 4.120 nan 0.000 0.303 76 V C 0.498 176.587 176.094 -0.008 0.000 1.070 76 V CA -1.040 61.267 62.300 0.013 0.000 1.074 76 V CB 0.419 32.310 31.823 0.114 0.000 1.012 76 V HN 0.022 8.245 8.190 0.054 0.000 0.482 77 D N 3.989 124.360 120.400 -0.049 0.000 2.144 77 D HA -0.142 nan 4.640 nan 0.000 0.200 77 D C -0.435 175.829 176.300 -0.060 0.000 0.978 77 D CA 4.531 58.475 54.000 -0.093 0.000 0.833 77 D CB 0.661 41.345 40.800 -0.194 0.000 0.961 77 D HN 0.285 8.530 8.370 -0.048 0.097 0.470 78 A N -4.722 118.079 122.820 -0.032 0.000 2.488 78 A HA 0.645 nan 4.320 nan 0.000 0.295 78 A C -2.588 175.017 177.584 0.035 0.000 1.045 78 A CA -0.260 51.773 52.037 -0.006 0.000 0.703 78 A CB 2.972 21.955 19.000 -0.029 0.000 1.271 78 A HN -0.681 7.459 8.150 -0.018 0.000 0.400 79 I N 2.620 123.216 120.570 0.043 0.000 2.355 79 I HA 0.545 nan 4.170 nan 0.000 0.288 79 I C -1.442 174.697 176.117 0.035 0.000 0.999 79 I CA -1.132 60.212 61.300 0.074 0.000 1.163 79 I CB 1.960 40.022 38.000 0.104 0.000 1.316 79 I HN 0.371 8.599 8.210 0.030 0.000 0.454 80 L N 6.875 128.113 121.223 0.026 0.000 2.259 80 L HA 0.410 nan 4.340 nan 0.000 0.288 80 L C -1.354 175.547 176.870 0.051 0.000 1.051 80 L CA -1.300 53.504 54.840 -0.059 0.000 0.824 80 L CB 0.225 42.191 42.059 -0.155 0.000 1.206 80 L HN 0.821 9.090 8.230 0.065 0.000 0.429 81 C N 8.584 127.916 119.300 0.053 0.000 2.252 81 C HA 0.196 nan 4.460 nan 0.000 0.342 81 C C -0.241 174.818 174.990 0.115 0.000 1.110 81 C CA 0.200 59.274 59.018 0.092 0.000 1.581 81 C CB -1.640 26.104 27.740 0.007 0.000 2.087 81 C HN 0.694 8.935 8.230 0.019 0.000 0.500 82 V N 1.650 121.662 119.914 0.163 0.000 3.176 82 V HA 0.449 nan 4.120 nan 0.000 0.332 82 V C -0.622 175.573 176.094 0.169 0.000 1.414 82 V CA -1.940 60.462 62.300 0.170 0.000 1.133 82 V CB -0.510 31.426 31.823 0.189 0.000 1.088 82 V HN 0.287 8.596 8.190 0.199 0.000 0.473 83 A N 0.719 123.656 122.820 0.196 0.000 2.386 83 A HA 0.083 nan 4.320 nan 0.000 0.246 83 A C -0.841 176.831 177.584 0.146 0.000 1.089 83 A CA 1.030 53.181 52.037 0.190 0.000 0.790 83 A CB 0.831 19.982 19.000 0.253 0.000 1.042 83 A HN -0.478 7.753 8.150 0.226 0.054 0.497 84 G N -2.259 106.622 108.800 0.136 0.000 2.513 84 G HA2 -0.063 nan 3.960 nan 0.000 0.182 84 G HA3 -0.063 nan 3.960 nan 0.000 0.182 84 G C -2.328 172.652 174.900 0.133 0.000 1.190 84 G CA 0.151 45.331 45.100 0.134 0.000 0.987 84 G HN -0.179 8.192 8.290 0.136 0.000 0.479 85 G N -2.067 106.843 108.800 0.183 0.000 2.325 85 G HA2 -0.184 nan 3.960 nan 0.000 0.285 85 G HA3 -0.184 nan 3.960 nan 0.000 0.285 85 G C -2.756 172.331 174.900 0.311 0.000 1.303 85 G CA -0.153 45.061 45.100 0.190 0.000 0.970 85 G HN -0.186 8.239 8.290 0.225 0.000 0.490 86 W N -0.323 120.998 121.300 0.034 0.000 3.372 86 W HA 0.305 nan 4.660 nan 0.000 0.315 86 W C -2.492 173.969 176.519 -0.097 0.000 1.223 86 W CA -0.691 56.604 57.345 -0.083 0.000 1.202 86 W CB 2.717 32.022 29.460 -0.258 0.000 1.367 86 W HN -0.187 8.108 8.180 0.191 0.000 0.531 87 A N 6.316 128.236 122.820 -1.501 0.000 2.480 87 A HA 0.244 nan 4.320 nan 0.000 0.289 87 A C -2.284 174.421 177.584 -1.465 0.000 1.044 87 A CA -0.139 51.071 52.037 -1.378 0.000 0.761 87 A CB 2.142 20.783 19.000 -0.599 0.000 1.289 87 A HN 0.404 7.626 8.150 -1.548 0.000 0.401 88 G N -0.620 107.344 108.800 -1.394 0.000 2.553 88 G HA2 0.362 nan 3.960 nan 0.000 0.278 88 G HA3 0.362 nan 3.960 nan 0.000 0.278 88 G C -0.802 173.931 174.900 -0.278 0.000 1.349 88 G CA -1.085 43.703 45.100 -0.519 0.000 1.037 88 G HN 0.009 7.463 8.290 -1.394 0.000 0.508 89 G N -2.311 106.416 108.800 -0.123 0.000 3.326 89 G HA2 -0.206 nan 3.960 nan 0.000 0.681 89 G HA3 -0.206 nan 3.960 nan 0.000 0.681 89 G C -2.163 172.681 174.900 -0.094 0.000 1.255 89 G CA -0.942 44.092 45.100 -0.111 0.000 0.976 89 G HN -0.399 7.863 8.290 -0.046 0.000 0.563 90 N N 0.841 119.503 118.700 -0.063 0.000 2.364 90 N HA 0.098 nan 4.740 nan 0.000 0.264 90 N C 0.757 176.214 175.510 -0.089 0.000 1.263 90 N CA -1.118 51.899 53.050 -0.055 0.000 0.959 90 N CB 1.329 39.800 38.487 -0.027 0.000 1.204 90 N HN -0.175 8.177 8.380 -0.047 0.000 0.550 91 A N -0.844 121.932 122.820 -0.073 0.000 2.024 91 A HA -0.239 nan 4.320 nan 0.000 0.220 91 A C 0.994 178.513 177.584 -0.109 0.000 1.164 91 A CA 2.750 54.728 52.037 -0.098 0.000 0.643 91 A CB -0.785 18.185 19.000 -0.050 0.000 0.806 91 A HN 0.595 8.718 8.150 -0.045 0.000 0.451 92 K N -2.479 117.877 120.400 -0.072 0.000 2.228 92 K HA -0.148 nan 4.320 nan 0.000 0.202 92 K C 0.843 177.400 176.600 -0.072 0.000 1.051 92 K CA 0.174 56.427 56.287 -0.057 0.000 0.960 92 K CB 0.269 32.752 32.500 -0.029 0.000 0.743 92 K HN -0.552 7.645 8.250 -0.055 0.020 0.458 93 S N 0.801 116.445 115.700 -0.092 0.000 2.561 93 S HA -0.143 nan 4.470 nan 0.000 0.294 93 S C 1.210 175.745 174.600 -0.109 0.000 1.294 93 S CA 1.392 59.535 58.200 -0.094 0.000 1.055 93 S CB 1.118 64.252 63.200 -0.110 0.000 0.819 93 S HN -0.562 7.691 8.310 -0.096 0.000 0.503 94 K N 6.209 126.574 120.400 -0.060 0.000 2.103 94 K HA -0.151 nan 4.320 nan 0.000 0.204 94 K C 1.555 178.142 176.600 -0.022 0.000 1.052 94 K CA 2.477 58.752 56.287 -0.021 0.000 0.945 94 K CB -0.125 32.375 32.500 0.000 0.000 0.722 94 K HN 0.647 8.868 8.250 -0.047 0.000 0.443 95 S N -0.613 115.051 115.700 -0.061 0.000 2.701 95 S HA -0.024 nan 4.470 nan 0.000 0.220 95 S C 0.897 175.404 174.600 -0.155 0.000 0.954 95 S CA 0.457 58.611 58.200 -0.076 0.000 0.936 95 S CB -0.430 62.723 63.200 -0.079 0.000 0.777 95 S HN -0.378 7.893 8.310 -0.065 0.000 0.518 96 L N 2.506 123.573 121.223 -0.261 0.000 1.990 96 L HA -0.387 nan 4.340 nan 0.000 0.213 96 L C 0.601 177.209 176.870 -0.435 0.000 1.072 96 L CA 3.556 58.145 54.840 -0.418 0.000 0.755 96 L CB -0.099 41.572 42.059 -0.646 0.000 0.889 96 L HN -0.601 7.305 8.230 -0.243 0.178 0.432 97 F N -3.824 116.044 119.950 -0.136 0.000 2.216 97 F HA -0.437 nan 4.527 nan 0.000 0.300 97 F C 2.216 177.876 175.800 -0.232 0.000 1.085 97 F CA 3.885 61.784 58.000 -0.168 0.000 1.326 97 F CB -1.178 37.768 39.000 -0.090 0.000 1.027 97 F HN 0.070 8.081 8.300 -0.482 0.000 0.497 98 K N -0.261 120.111 120.400 -0.047 0.000 1.973 98 K HA -0.395 nan 4.320 nan 0.000 0.210 98 K C 2.155 178.620 176.600 -0.224 0.000 1.045 98 K CA 3.554 59.770 56.287 -0.118 0.000 0.937 98 K CB -0.432 32.021 32.500 -0.079 0.000 0.721 98 K HN -0.488 7.762 8.250 0.001 0.000 0.438 99 N N -0.046 118.508 118.700 -0.244 0.000 2.258 99 N HA -0.325 nan 4.740 nan 0.000 0.187 99 N C 2.586 177.837 175.510 -0.431 0.000 1.012 99 N CA 3.114 55.976 53.050 -0.313 0.000 0.870 99 N CB -0.054 38.251 38.487 -0.305 0.000 0.977 99 N HN -0.164 8.093 8.380 -0.205 0.000 0.434 100 C N -0.935 118.038 119.300 -0.544 0.000 2.475 100 C HA -0.190 nan 4.460 nan 0.000 0.279 100 C C 1.196 175.398 174.990 -1.313 0.000 1.322 100 C CA 3.975 62.417 59.018 -0.959 0.000 1.734 100 C CB -1.487 25.644 27.740 -1.015 0.000 2.005 100 C HN 0.565 8.506 8.230 -0.449 0.019 0.495 101 D N 0.355 120.267 120.400 -0.813 0.000 2.144 101 D HA -0.234 nan 4.640 nan 0.000 0.199 101 D C 1.861 177.896 176.300 -0.441 0.000 0.984 101 D CA 3.525 57.189 54.000 -0.559 0.000 0.834 101 D CB 0.023 40.647 40.800 -0.293 0.000 0.955 101 D HN -0.419 7.524 8.370 -0.581 0.078 0.465 102 L N -0.649 120.350 121.223 -0.375 0.000 2.005 102 L HA -0.319 nan 4.340 nan 0.000 0.207 102 L C 1.811 178.531 176.870 -0.250 0.000 1.072 102 L CA 3.786 58.463 54.840 -0.272 0.000 0.744 102 L CB 0.147 42.076 42.059 -0.216 0.000 0.895 102 L HN -0.204 7.807 8.230 -0.366 0.000 0.433 103 M N -2.212 117.208 119.600 -0.301 0.000 2.229 103 M HA -0.323 nan 4.480 nan 0.000 0.264 103 M C 2.679 178.966 176.300 -0.022 0.000 1.063 103 M CA 2.594 57.800 55.300 -0.157 0.000 1.114 103 M CB -0.991 31.510 32.600 -0.165 0.000 1.387 103 M HN -0.747 7.296 8.290 -0.412 0.000 0.420 104 W N -1.554 119.641 121.300 -0.175 0.000 2.409 104 W HA -0.263 nan 4.660 nan 0.000 0.299 104 W C 2.130 178.444 176.519 -0.342 0.000 1.203 104 W CA 1.401 58.623 57.345 -0.205 0.000 1.298 104 W CB -1.668 27.677 29.460 -0.190 0.000 1.127 104 W HN 0.286 8.156 8.180 -0.516 0.000 0.528 105 K N -0.537 119.649 120.400 -0.357 0.000 2.097 105 K HA -0.408 nan 4.320 nan 0.000 0.206 105 K C 2.718 179.249 176.600 -0.116 0.000 1.049 105 K CA 3.677 59.599 56.287 -0.609 0.000 0.933 105 K CB -0.237 31.841 32.500 -0.703 0.000 0.717 105 K HN -0.355 7.689 8.250 -0.344 0.000 0.442 106 Q N -2.144 117.625 119.800 -0.050 0.000 2.163 106 Q HA -0.196 nan 4.340 nan 0.000 0.198 106 Q C 2.348 178.397 176.000 0.080 0.000 0.954 106 Q CA 2.948 58.779 55.803 0.048 0.000 0.851 106 Q CB 0.452 29.214 28.738 0.041 0.000 0.928 106 Q HN 0.185 8.395 8.270 -0.100 0.000 0.459 107 S N -0.874 114.864 115.700 0.064 0.000 2.545 107 S HA 0.023 nan 4.470 nan 0.000 0.232 107 S C 1.620 176.256 174.600 0.060 0.000 1.070 107 S CA 3.467 61.702 58.200 0.057 0.000 0.923 107 S CB 0.667 63.882 63.200 0.025 0.000 0.806 107 S HN -0.202 8.137 8.310 0.048 0.000 0.506 108 I N 2.690 123.312 120.570 0.087 0.000 2.385 108 I HA -0.235 nan 4.170 nan 0.000 0.244 108 I C 1.001 177.217 176.117 0.164 0.000 1.089 108 I CA 3.994 65.334 61.300 0.066 0.000 1.410 108 I CB 0.234 38.239 38.000 0.009 0.000 1.117 108 I HN -0.121 8.046 8.210 0.109 0.108 0.429 109 W N -1.056 120.222 121.300 -0.036 0.000 2.335 109 W HA -0.352 nan 4.660 nan 0.000 0.311 109 W C 2.270 178.859 176.519 0.115 0.000 1.213 109 W CA 3.193 60.575 57.345 0.062 0.000 1.274 109 W CB -1.194 28.405 29.460 0.232 0.000 1.148 109 W HN 0.523 8.784 8.180 0.316 0.108 0.498 110 T N -4.108 110.600 114.554 0.257 0.000 2.777 110 T HA -0.273 nan 4.350 nan 0.000 0.266 110 T C 2.260 176.829 174.700 -0.219 0.000 1.040 110 T CA 3.692 65.751 62.100 -0.069 0.000 1.141 110 T CB -0.740 68.088 68.868 -0.067 0.000 0.868 110 T HN -0.512 7.892 8.240 0.273 0.000 0.444 111 S N 2.045 117.703 115.700 -0.071 0.000 2.447 111 S HA -0.205 nan 4.470 nan 0.000 0.233 111 S C 1.901 176.479 174.600 -0.036 0.000 1.006 111 S CA 3.971 62.130 58.200 -0.068 0.000 0.957 111 S CB -0.308 62.880 63.200 -0.019 0.000 0.773 111 S HN -0.425 7.884 8.310 -0.003 0.000 0.507 112 T N 5.795 120.357 114.554 0.014 0.000 2.735 112 T HA -0.208 nan 4.350 nan 0.000 0.256 112 T C 1.708 176.468 174.700 0.100 0.000 1.042 112 T CA 4.591 66.728 62.100 0.061 0.000 1.147 112 T CB -0.397 68.527 68.868 0.093 0.000 0.865 112 T HN -0.637 7.602 8.240 0.036 0.023 0.421 113 I N 1.349 121.998 120.570 0.132 0.000 2.087 113 I HA -0.707 nan 4.170 nan 0.000 0.240 113 I C 1.431 177.603 176.117 0.092 0.000 1.054 113 I CA 4.650 66.023 61.300 0.123 0.000 1.311 113 I CB -0.334 37.752 38.000 0.144 0.000 1.024 113 I HN -0.572 7.755 8.210 0.195 0.000 0.402 114 S N -0.527 115.137 115.700 -0.059 0.000 2.374 114 S HA -0.435 nan 4.470 nan 0.000 0.227 114 S C 2.323 176.946 174.600 0.039 0.000 1.037 114 S CA 4.121 62.319 58.200 -0.004 0.000 1.024 114 S CB -0.549 62.592 63.200 -0.100 0.000 0.861 114 S HN -0.260 7.901 8.310 -0.249 0.000 0.456 115 S N 2.463 118.181 115.700 0.030 0.000 2.383 115 S HA -0.330 nan 4.470 nan 0.000 0.229 115 S C 2.093 176.731 174.600 0.064 0.000 1.030 115 S CA 3.567 61.789 58.200 0.035 0.000 1.002 115 S CB -0.179 63.041 63.200 0.033 0.000 0.829 115 S HN -0.217 8.034 8.310 0.011 0.065 0.467 116 H N 3.200 122.272 119.070 0.003 0.000 2.333 116 H HA -0.148 nan 4.556 nan 0.000 0.302 116 H C 2.678 177.983 175.328 -0.037 0.000 1.075 116 H CA 3.401 59.442 56.048 -0.012 0.000 1.348 116 H CB 0.235 29.996 29.762 -0.003 0.000 1.393 116 H HN -0.210 8.066 8.280 0.176 0.110 0.509 117 L N -1.042 120.189 121.223 0.013 0.000 2.012 117 L HA -0.487 nan 4.340 nan 0.000 0.210 117 L C 1.873 178.688 176.870 -0.092 0.000 1.073 117 L CA 3.220 58.046 54.840 -0.023 0.000 0.748 117 L CB -0.604 41.585 42.059 0.217 0.000 0.891 117 L HN 0.015 8.336 8.230 0.153 0.000 0.431 118 A N -3.265 119.542 122.820 -0.023 0.000 2.032 118 A HA -0.350 nan 4.320 nan 0.000 0.221 118 A C 1.619 179.140 177.584 -0.105 0.000 1.165 118 A CA 3.461 55.477 52.037 -0.034 0.000 0.645 118 A CB -0.798 18.197 19.000 -0.008 0.000 0.807 118 A HN 0.100 8.264 8.150 0.023 0.000 0.453 119 T N -6.136 108.313 114.554 -0.175 0.000 2.942 119 T HA -0.145 nan 4.350 nan 0.000 0.265 119 T C 1.474 176.035 174.700 -0.232 0.000 1.062 119 T CA 2.197 64.190 62.100 -0.179 0.000 1.139 119 T CB -0.398 68.366 68.868 -0.174 0.000 0.883 119 T HN -0.592 7.436 8.240 -0.188 0.099 0.468 120 K N -0.183 119.983 120.400 -0.390 0.000 2.005 120 K HA -0.109 nan 4.320 nan 0.000 0.206 120 K C 2.163 178.509 176.600 -0.423 0.000 1.044 120 K CA 2.803 58.795 56.287 -0.492 0.000 0.942 120 K CB 0.711 32.719 32.500 -0.820 0.000 0.727 120 K HN -0.761 7.211 8.250 -0.464 0.000 0.439 121 H N -4.672 114.360 119.070 -0.063 0.000 2.529 121 H HA 0.236 nan 4.556 nan 0.000 0.277 121 H C -1.174 174.136 175.328 -0.031 0.000 1.004 121 H CA -1.639 54.388 56.048 -0.035 0.000 1.167 121 H CB -0.061 29.700 29.762 -0.002 0.000 1.445 121 H HN 0.140 8.073 8.280 -0.579 0.000 0.554 122 L N -0.775 120.460 121.223 0.020 0.000 2.322 122 L HA 0.189 nan 4.340 nan 0.000 0.279 122 L C -0.809 176.052 176.870 -0.015 0.000 1.036 122 L CA -1.483 53.364 54.840 0.012 0.000 0.807 122 L CB 2.051 44.108 42.059 -0.002 0.000 1.226 122 L HN -0.801 7.405 8.230 -0.041 0.000 0.433 123 K N 4.477 124.864 120.400 -0.022 0.000 2.414 123 K HA -0.162 nan 4.320 nan 0.000 0.272 123 K C -1.029 175.549 176.600 -0.037 0.000 0.993 123 K CA 0.510 56.775 56.287 -0.037 0.000 0.964 123 K CB 0.489 32.958 32.500 -0.052 0.000 0.925 123 K HN 0.479 8.719 8.250 -0.018 0.000 0.487 124 E N 1.152 121.329 120.200 -0.038 0.000 2.414 124 E HA -0.375 nan 4.350 nan 0.000 0.263 124 E C 0.602 177.180 176.600 -0.036 0.000 1.000 124 E CA 1.598 57.977 56.400 -0.035 0.000 0.914 124 E CB -0.105 29.575 29.700 -0.034 0.000 0.948 124 E HN -0.084 8.253 8.360 -0.039 0.000 0.444 125 G N 5.686 114.466 108.800 -0.033 0.000 2.245 125 G HA2 -0.412 nan 3.960 nan 0.000 0.264 125 G HA3 -0.412 nan 3.960 nan 0.000 0.264 125 G C -0.108 174.772 174.900 -0.033 0.000 0.985 125 G CA -0.100 44.980 45.100 -0.032 0.000 0.625 125 G HN 0.671 8.861 8.290 -0.032 0.080 0.536 126 G N -0.159 108.620 108.800 -0.035 0.000 2.529 126 G HA2 0.217 nan 3.960 nan 0.000 0.277 126 G HA3 0.217 nan 3.960 nan 0.000 0.277 126 G C -2.038 172.851 174.900 -0.018 0.000 1.383 126 G CA -0.701 44.380 45.100 -0.032 0.000 1.050 126 G HN -0.146 7.911 8.290 -0.035 0.212 0.526 127 L N -2.024 119.196 121.223 -0.005 0.000 2.464 127 L HA 0.729 nan 4.340 nan 0.000 0.266 127 L C -2.510 174.370 176.870 0.017 0.000 0.965 127 L CA -0.026 54.822 54.840 0.013 0.000 0.833 127 L CB 4.047 46.137 42.059 0.051 0.000 1.296 127 L HN -0.219 8.005 8.230 -0.010 0.000 0.405 128 L N 6.481 127.713 121.223 0.015 0.000 2.322 128 L HA 0.814 nan 4.340 nan 0.000 0.281 128 L C -2.331 174.557 176.870 0.029 0.000 1.014 128 L CA -1.622 53.228 54.840 0.017 0.000 0.815 128 L CB 3.773 45.840 42.059 0.012 0.000 1.247 128 L HN 0.655 8.889 8.230 0.006 0.000 0.421 129 T N 3.333 117.900 114.554 0.021 0.000 2.855 129 T HA 0.783 nan 4.350 nan 0.000 0.281 129 T C -1.284 173.452 174.700 0.058 0.000 1.007 129 T CA -2.593 59.548 62.100 0.068 0.000 1.009 129 T CB 1.592 70.494 68.868 0.055 0.000 0.983 129 T HN 0.401 8.635 8.240 -0.010 0.000 0.455 130 L N 2.345 123.622 121.223 0.090 0.000 2.333 130 L HA 0.628 nan 4.340 nan 0.000 0.269 130 L C -1.672 175.272 176.870 0.123 0.000 1.010 130 L CA -1.525 53.361 54.840 0.077 0.000 0.818 130 L CB 3.558 45.645 42.059 0.048 0.000 1.306 130 L HN 0.723 9.020 8.230 0.112 0.000 0.430 131 A N -0.146 122.746 122.820 0.120 0.000 2.280 131 A HA 0.611 nan 4.320 nan 0.000 0.320 131 A C -0.624 177.033 177.584 0.122 0.000 1.366 131 A CA -1.161 50.962 52.037 0.143 0.000 0.938 131 A CB 0.418 19.507 19.000 0.149 0.000 1.157 131 A HN 0.588 8.794 8.150 0.093 0.000 0.536 132 G N 2.312 111.193 108.800 0.135 0.000 2.940 132 G HA2 0.393 nan 3.960 nan 0.000 0.164 132 G HA3 0.393 nan 3.960 nan 0.000 0.164 132 G C -2.498 172.508 174.900 0.177 0.000 1.326 132 G CA -1.630 43.578 45.100 0.180 0.000 1.020 132 G HN 0.583 8.954 8.290 0.135 0.000 0.586 133 A N -3.188 119.793 122.820 0.269 0.000 2.555 133 A HA 0.261 nan 4.320 nan 0.000 0.297 133 A C -0.927 176.799 177.584 0.236 0.000 1.060 133 A CA -0.240 51.926 52.037 0.215 0.000 0.710 133 A CB 2.272 21.386 19.000 0.190 0.000 1.282 133 A HN -0.427 8.046 8.150 0.538 0.000 0.399 134 K N 2.905 123.406 120.400 0.168 0.000 2.097 134 K HA -0.313 nan 4.320 nan 0.000 0.206 134 K C 1.858 178.554 176.600 0.160 0.000 1.049 134 K CA 3.284 59.657 56.287 0.144 0.000 0.933 134 K CB 0.232 32.789 32.500 0.095 0.000 0.717 134 K HN 0.060 8.396 8.250 0.145 0.000 0.442 135 A N -2.380 120.542 122.820 0.169 0.000 1.971 135 A HA -0.222 nan 4.320 nan 0.000 0.222 135 A C 1.715 179.391 177.584 0.154 0.000 1.182 135 A CA 2.614 54.752 52.037 0.168 0.000 0.649 135 A CB -0.791 18.348 19.000 0.232 0.000 0.818 135 A HN 0.424 8.679 8.150 0.175 0.000 0.458 136 A N -3.386 119.525 122.820 0.153 0.000 2.337 136 A HA 0.007 nan 4.320 nan 0.000 0.227 136 A C 0.663 178.290 177.584 0.073 0.000 1.259 136 A CA 0.774 52.852 52.037 0.068 0.000 0.870 136 A CB -0.689 18.273 19.000 -0.063 0.000 0.927 136 A HN -0.545 7.684 8.150 0.188 0.034 0.497 137 L N -2.065 119.251 121.223 0.155 0.000 2.418 137 L HA -0.099 nan 4.340 nan 0.000 0.218 137 L C 0.281 177.188 176.870 0.061 0.000 1.125 137 L CA 1.161 56.088 54.840 0.145 0.000 0.835 137 L CB 0.302 42.450 42.059 0.149 0.000 0.953 137 L HN 0.214 8.364 8.230 0.163 0.177 0.454 138 D N -1.784 118.652 120.400 0.060 0.000 2.627 138 D HA 0.211 nan 4.640 nan 0.000 0.259 138 D C -0.345 175.976 176.300 0.036 0.000 1.164 138 D CA -0.814 53.209 54.000 0.039 0.000 1.087 138 D CB 1.978 42.806 40.800 0.046 0.000 1.217 138 D HN -0.849 7.537 8.370 0.081 0.032 0.630 139 G N -1.250 107.570 108.800 0.033 0.000 2.395 139 G HA2 0.052 nan 3.960 nan 0.000 0.283 139 G HA3 0.052 nan 3.960 nan 0.000 0.283 139 G C -0.085 174.848 174.900 0.055 0.000 1.178 139 G CA -0.210 44.911 45.100 0.035 0.000 0.837 139 G HN 0.092 8.400 8.290 0.030 0.000 0.518 140 T N -0.480 114.113 114.554 0.066 0.000 3.326 140 T HA 0.508 nan 4.350 nan 0.000 0.274 140 T C 0.235 174.980 174.700 0.074 0.000 1.608 140 T CA -3.117 59.039 62.100 0.094 0.000 1.433 140 T CB -0.599 68.357 68.868 0.147 0.000 1.034 140 T HN 0.221 8.495 8.240 0.056 0.000 0.694 141 P HA -0.109 nan 4.420 nan 0.000 0.218 141 P C 0.951 178.272 177.300 0.034 0.000 1.148 141 P CA 1.666 64.787 63.100 0.036 0.000 0.822 141 P CB -0.062 31.655 31.700 0.028 0.000 0.784 142 G N -4.513 104.318 108.800 0.052 0.000 2.848 142 G HA2 -0.097 nan 3.960 nan 0.000 0.208 142 G HA3 -0.097 nan 3.960 nan 0.000 0.208 142 G C -1.247 173.693 174.900 0.067 0.000 1.152 142 G CA -0.035 45.099 45.100 0.058 0.000 0.789 142 G HN 0.174 8.482 8.290 0.061 0.019 0.531 143 M N -4.587 115.052 119.600 0.064 0.000 4.816 143 M HA 0.371 nan 4.480 nan 0.000 0.560 143 M C -0.615 175.710 176.300 0.042 0.000 2.256 143 M CA -0.598 54.725 55.300 0.039 0.000 0.410 143 M CB -0.366 32.306 32.600 0.121 0.000 1.476 143 M HN -0.220 7.926 8.290 0.068 0.184 0.613 144 I N 3.189 123.760 120.570 0.002 0.000 2.132 144 I HA -0.591 nan 4.170 nan 0.000 0.238 144 I C 1.613 177.753 176.117 0.039 0.000 1.012 144 I CA 3.241 64.547 61.300 0.010 0.000 1.288 144 I CB -1.238 36.741 38.000 -0.035 0.000 0.997 144 I HN 0.024 8.221 8.210 -0.021 0.000 0.402 145 G N -2.810 105.978 108.800 -0.020 0.000 2.446 145 G HA2 -0.394 nan 3.960 nan 0.000 0.217 145 G HA3 -0.394 nan 3.960 nan 0.000 0.217 145 G C 0.858 175.799 174.900 0.068 0.000 1.168 145 G CA 2.068 47.156 45.100 -0.020 0.000 0.771 145 G HN 0.147 8.384 8.290 -0.088 0.000 0.551 146 Y N 3.189 123.426 120.300 -0.105 0.000 2.224 146 Y HA -0.352 nan 4.550 nan 0.000 0.289 146 Y C 1.533 177.452 175.900 0.032 0.000 1.146 146 Y CA 2.632 60.699 58.100 -0.056 0.000 1.182 146 Y CB 0.081 38.475 38.460 -0.109 0.000 0.983 146 Y HN -0.611 7.714 8.280 0.075 0.000 0.524 147 G N -3.342 105.510 108.800 0.087 0.000 2.572 147 G HA2 -0.265 nan 3.960 nan 0.000 0.216 147 G HA3 -0.265 nan 3.960 nan 0.000 0.216 147 G C 1.172 176.051 174.900 -0.035 0.000 1.133 147 G CA 1.345 46.444 45.100 -0.002 0.000 0.791 147 G HN -0.480 7.920 8.290 0.184 0.000 0.538 148 M N 2.231 121.852 119.600 0.034 0.000 2.123 148 M HA -0.330 nan 4.480 nan 0.000 0.263 148 M C 1.832 178.120 176.300 -0.020 0.000 1.069 148 M CA 3.684 59.004 55.300 0.034 0.000 1.133 148 M CB -0.200 32.491 32.600 0.151 0.000 1.356 148 M HN -0.685 7.657 8.290 0.086 0.000 0.415 149 A N 0.440 123.289 122.820 0.050 0.000 1.849 149 A HA -0.384 nan 4.320 nan 0.000 0.217 149 A C 1.851 179.376 177.584 -0.098 0.000 1.202 149 A CA 3.652 55.701 52.037 0.021 0.000 0.629 149 A CB -0.885 18.154 19.000 0.064 0.000 0.834 149 A HN -0.265 7.965 8.150 0.133 0.000 0.447 150 K N -3.006 117.273 120.400 -0.202 0.000 2.283 150 K HA -0.184 nan 4.320 nan 0.000 0.202 150 K C 2.621 179.011 176.600 -0.350 0.000 1.048 150 K CA 1.914 58.070 56.287 -0.219 0.000 0.948 150 K CB -0.399 31.917 32.500 -0.306 0.000 0.742 150 K HN -0.321 7.768 8.250 -0.267 0.000 0.458 151 G N -1.290 107.318 108.800 -0.320 0.000 2.394 151 G HA2 -0.183 nan 3.960 nan 0.000 0.215 151 G HA3 -0.183 nan 3.960 nan 0.000 0.215 151 G C 0.755 175.566 174.900 -0.149 0.000 1.165 151 G CA 1.633 46.539 45.100 -0.323 0.000 0.784 151 G HN -0.330 7.710 8.290 -0.226 0.114 0.535 152 A N 1.807 124.560 122.820 -0.112 0.000 1.902 152 A HA -0.189 nan 4.320 nan 0.000 0.217 152 A C 2.063 179.609 177.584 -0.064 0.000 1.181 152 A CA 3.061 55.047 52.037 -0.085 0.000 0.623 152 A CB -0.666 18.265 19.000 -0.115 0.000 0.818 152 A HN -0.079 7.891 8.150 -0.121 0.107 0.443 153 V N -0.982 118.910 119.914 -0.036 0.000 2.295 153 V HA -0.526 nan 4.120 nan 0.000 0.246 153 V C 2.236 178.379 176.094 0.081 0.000 1.049 153 V CA 4.853 67.166 62.300 0.022 0.000 1.024 153 V CB -1.276 30.587 31.823 0.068 0.000 0.648 153 V HN 0.078 8.234 8.190 -0.057 0.000 0.447 154 H N -1.835 117.209 119.070 -0.044 0.000 2.387 154 H HA -0.283 nan 4.556 nan 0.000 0.299 154 H C 2.545 177.677 175.328 -0.326 0.000 1.099 154 H CA 1.819 57.822 56.048 -0.075 0.000 1.315 154 H CB -1.079 28.742 29.762 0.098 0.000 1.380 154 H HN -0.183 8.205 8.280 0.181 0.000 0.513 155 Q N -0.639 119.028 119.800 -0.221 0.000 2.083 155 Q HA -0.229 nan 4.340 nan 0.000 0.198 155 Q C 2.386 178.202 176.000 -0.307 0.000 0.969 155 Q CA 2.514 58.008 55.803 -0.515 0.000 0.838 155 Q CB 0.001 28.623 28.738 -0.192 0.000 0.900 155 Q HN -0.500 7.649 8.270 -0.057 0.087 0.436 156 L N -0.101 121.027 121.223 -0.157 0.000 2.079 156 L HA -0.330 nan 4.340 nan 0.000 0.210 156 L C 1.522 178.329 176.870 -0.106 0.000 1.081 156 L CA 3.305 58.081 54.840 -0.107 0.000 0.752 156 L CB -0.373 41.648 42.059 -0.064 0.000 0.896 156 L HN 0.033 8.126 8.230 -0.117 0.067 0.433 157 C N -1.731 117.502 119.300 -0.111 0.000 2.440 157 C HA -0.354 nan 4.460 nan 0.000 0.278 157 C C 1.591 176.505 174.990 -0.126 0.000 1.295 157 C CA 3.932 62.892 59.018 -0.097 0.000 1.738 157 C CB -1.996 25.698 27.740 -0.076 0.000 1.987 157 C HN 0.190 8.343 8.230 -0.105 0.015 0.492 158 Q N -0.020 119.655 119.800 -0.208 0.000 2.124 158 Q HA -0.248 nan 4.340 nan 0.000 0.202 158 Q C 1.905 177.831 176.000 -0.124 0.000 0.977 158 Q CA 2.371 58.058 55.803 -0.193 0.000 0.850 158 Q CB -0.779 27.756 28.738 -0.338 0.000 0.901 158 Q HN -0.224 7.792 8.270 -0.289 0.080 0.429 159 S N 0.085 115.708 115.700 -0.127 0.000 2.338 159 S HA -0.251 nan 4.470 nan 0.000 0.218 159 S C 2.355 176.921 174.600 -0.056 0.000 1.032 159 S CA 3.286 61.438 58.200 -0.080 0.000 0.999 159 S CB 0.330 63.486 63.200 -0.073 0.000 0.905 159 S HN -0.512 7.609 8.310 -0.168 0.088 0.439 160 L N 0.984 122.174 121.223 -0.055 0.000 2.081 160 L HA -0.379 nan 4.340 nan 0.000 0.212 160 L C 1.735 178.580 176.870 -0.042 0.000 1.080 160 L CA 2.801 57.616 54.840 -0.042 0.000 0.754 160 L CB -0.388 41.648 42.059 -0.038 0.000 0.893 160 L HN 0.042 8.234 8.230 -0.064 0.000 0.433 161 A N -4.186 118.605 122.820 -0.048 0.000 2.259 161 A HA -0.150 nan 4.320 nan 0.000 0.212 161 A C 0.481 178.046 177.584 -0.031 0.000 1.178 161 A CA 0.800 52.812 52.037 -0.041 0.000 0.734 161 A CB -0.701 18.273 19.000 -0.043 0.000 0.774 161 A HN -0.538 7.577 8.150 -0.059 0.000 0.481 162 G N -1.692 107.091 108.800 -0.030 0.000 2.667 162 G HA2 0.188 nan 3.960 nan 0.000 0.310 162 G HA3 0.188 nan 3.960 nan 0.000 0.310 162 G C -2.038 172.850 174.900 -0.019 0.000 1.259 162 G CA -1.350 43.737 45.100 -0.021 0.000 1.019 162 G HN -0.511 7.564 8.290 -0.034 0.195 0.496 163 K N 0.173 120.565 120.400 -0.014 0.000 2.472 163 K HA -0.228 nan 4.320 nan 0.000 0.280 163 K C -0.010 176.582 176.600 -0.014 0.000 1.028 163 K CA 1.181 57.460 56.287 -0.013 0.000 1.045 163 K CB -0.095 32.399 32.500 -0.010 0.000 0.902 163 K HN 0.208 8.451 8.250 -0.012 0.000 0.478 164 N N 1.756 120.447 118.700 -0.016 0.000 2.747 164 N HA -0.290 nan 4.740 nan 0.000 0.249 164 N C 0.109 175.610 175.510 -0.015 0.000 1.107 164 N CA 1.040 54.081 53.050 -0.015 0.000 0.707 164 N CB -1.306 37.173 38.487 -0.012 0.000 1.054 164 N HN 0.433 8.803 8.380 -0.016 0.000 0.555 165 S N -1.468 114.221 115.700 -0.018 0.000 2.423 165 S HA -0.176 nan 4.470 nan 0.000 0.231 165 S C 0.573 175.163 174.600 -0.016 0.000 1.014 165 S CA 1.756 59.945 58.200 -0.019 0.000 0.965 165 S CB 0.446 63.632 63.200 -0.024 0.000 0.785 165 S HN -0.250 7.997 8.310 -0.020 0.051 0.495 166 G N -0.029 108.757 108.800 -0.022 0.000 2.229 166 G HA2 -0.099 nan 3.960 nan 0.000 0.189 166 G HA3 -0.099 nan 3.960 nan 0.000 0.189 166 G C -0.142 174.732 174.900 -0.044 0.000 1.000 166 G CA -0.636 44.446 45.100 -0.030 0.000 0.663 166 G HN -0.018 8.214 8.290 -0.023 0.044 0.493 167 M N 2.334 121.910 119.600 -0.039 0.000 2.238 167 M HA 0.277 nan 4.480 nan 0.000 0.347 167 M C -1.474 174.801 176.300 -0.041 0.000 1.173 167 M CA -2.149 53.126 55.300 -0.042 0.000 1.147 167 M CB -0.864 31.715 32.600 -0.036 0.000 1.547 167 M HN -0.488 7.783 8.290 -0.032 0.000 0.455 168 P HA 0.132 nan 4.420 nan 0.000 0.269 168 P C -0.535 176.744 177.300 -0.034 0.000 1.209 168 P CA -0.591 62.486 63.100 -0.040 0.000 0.776 168 P CB 0.528 32.203 31.700 -0.042 0.000 0.876 169 S N 1.733 117.414 115.700 -0.031 0.000 2.642 169 S HA -0.378 nan 4.470 nan 0.000 0.308 169 S C 1.508 176.091 174.600 -0.029 0.000 1.255 169 S CA 0.897 59.080 58.200 -0.028 0.000 1.057 169 S CB 0.549 63.733 63.200 -0.026 0.000 0.785 169 S HN 0.497 8.788 8.310 -0.032 0.000 0.500 170 G N 4.688 113.472 108.800 -0.028 0.000 2.228 170 G HA2 -0.386 nan 3.960 nan 0.000 0.270 170 G HA3 -0.386 nan 3.960 nan 0.000 0.270 170 G C -1.277 173.604 174.900 -0.032 0.000 0.976 170 G CA 0.660 45.742 45.100 -0.029 0.000 0.636 170 G HN 0.332 8.606 8.290 -0.026 0.000 0.542 171 A N 1.310 124.110 122.820 -0.033 0.000 2.409 171 A HA 0.111 nan 4.320 nan 0.000 0.262 171 A C -1.440 176.122 177.584 -0.037 0.000 1.113 171 A CA -0.436 51.582 52.037 -0.032 0.000 0.790 171 A CB 0.605 19.587 19.000 -0.031 0.000 1.046 171 A HN -0.257 7.785 8.150 -0.032 0.088 0.496 172 A N 3.873 126.669 122.820 -0.040 0.000 2.276 172 A HA 0.695 nan 4.320 nan 0.000 0.316 172 A C -1.894 175.662 177.584 -0.045 0.000 1.229 172 A CA -2.139 49.865 52.037 -0.055 0.000 0.851 172 A CB 1.955 20.905 19.000 -0.083 0.000 1.165 172 A HN 0.433 8.563 8.150 -0.033 0.000 0.513 173 A N 5.152 127.944 122.820 -0.046 0.000 2.276 173 A HA 0.873 nan 4.320 nan 0.000 0.300 173 A C -1.896 175.656 177.584 -0.054 0.000 1.235 173 A CA -1.399 50.617 52.037 -0.036 0.000 0.867 173 A CB 0.686 19.665 19.000 -0.035 0.000 1.137 173 A HN 1.067 9.189 8.150 -0.047 0.000 0.527 174 I N 3.261 123.811 120.570 -0.033 0.000 2.498 174 I HA 0.532 nan 4.170 nan 0.000 0.290 174 I C -2.105 174.038 176.117 0.043 0.000 1.032 174 I CA -1.204 60.066 61.300 -0.051 0.000 1.073 174 I CB 3.809 41.710 38.000 -0.165 0.000 1.251 174 I HN 0.383 8.595 8.210 0.003 0.000 0.426 175 A N 7.382 130.214 122.820 0.020 0.000 2.260 175 A HA 0.671 nan 4.320 nan 0.000 0.308 175 A C -1.711 175.945 177.584 0.120 0.000 1.254 175 A CA -1.480 50.592 52.037 0.057 0.000 0.874 175 A CB 0.989 19.972 19.000 -0.029 0.000 1.153 175 A HN 0.598 8.728 8.150 -0.033 0.000 0.527 176 V N 4.607 124.655 119.914 0.224 0.000 2.461 176 V HA 0.316 nan 4.120 nan 0.000 0.275 176 V C -1.156 175.025 176.094 0.144 0.000 1.047 176 V CA 0.205 62.655 62.300 0.249 0.000 0.955 176 V CB 0.752 32.787 31.823 0.354 0.000 0.988 176 V HN 0.498 8.837 8.190 0.248 0.000 0.471 177 L N 7.606 128.888 121.223 0.098 0.000 2.387 177 L HA 0.592 nan 4.340 nan 0.000 0.259 177 L C -2.258 174.664 176.870 0.087 0.000 1.050 177 L CA -3.692 51.192 54.840 0.072 0.000 0.922 177 L CB -0.371 41.688 42.059 0.001 0.000 1.280 177 L HN 0.471 8.767 8.230 0.109 0.000 0.449 178 P HA 0.262 nan 4.420 nan 0.000 0.274 178 P C -0.291 177.048 177.300 0.064 0.000 1.237 178 P CA -0.357 62.785 63.100 0.069 0.000 0.793 178 P CB 0.591 32.325 31.700 0.057 0.000 0.977 179 V N -0.231 119.702 119.914 0.032 0.000 2.484 179 V HA 0.122 nan 4.120 nan 0.000 0.236 179 V C 0.450 176.520 176.094 -0.040 0.000 1.062 179 V CA 1.780 64.096 62.300 0.026 0.000 1.081 179 V CB 0.602 32.444 31.823 0.032 0.000 0.751 179 V HN 0.173 8.375 8.190 0.020 0.000 0.484 180 T N 0.045 114.535 114.554 -0.107 0.000 2.952 180 T HA 0.310 nan 4.350 nan 0.000 0.305 180 T C -2.211 172.291 174.700 -0.330 0.000 1.064 180 T CA -0.642 61.267 62.100 -0.317 0.000 1.008 180 T CB 2.152 70.629 68.868 -0.650 0.000 1.078 180 T HN -0.001 8.207 8.240 -0.054 0.000 0.459 181 L N 2.239 123.254 121.223 -0.346 0.000 2.312 181 L HA 0.322 nan 4.340 nan 0.000 0.281 181 L C -0.300 176.398 176.870 -0.286 0.000 1.070 181 L CA -0.822 53.881 54.840 -0.229 0.000 0.805 181 L CB 1.112 43.093 42.059 -0.130 0.000 1.174 181 L HN 0.312 8.345 8.230 -0.328 0.000 0.434 182 D N 4.297 124.678 120.400 -0.032 0.000 2.598 182 D HA -0.146 nan 4.640 nan 0.000 0.231 182 D C -0.369 175.932 176.300 0.002 0.000 1.127 182 D CA 0.645 54.737 54.000 0.154 0.000 1.126 182 D CB -0.883 40.028 40.800 0.185 0.000 1.124 182 D HN 0.182 8.453 8.370 0.022 0.112 0.485 183 T N 0.280 114.773 114.554 -0.101 0.000 2.943 183 T HA 0.575 nan 4.350 nan 0.000 0.284 183 T C -0.333 174.326 174.700 -0.069 0.000 1.015 183 T CA -3.071 58.979 62.100 -0.084 0.000 1.042 183 T CB 1.228 70.037 68.868 -0.099 0.000 1.055 183 T HN -0.440 7.628 8.240 -0.241 0.027 0.500 184 P HA -0.266 nan 4.420 nan 0.000 0.216 184 P C 1.655 178.939 177.300 -0.026 0.000 1.157 184 P CA 3.042 66.112 63.100 -0.049 0.000 0.880 184 P CB 0.163 31.841 31.700 -0.037 0.000 0.791 185 M N -2.220 117.363 119.600 -0.029 0.000 2.086 185 M HA -0.300 nan 4.480 nan 0.000 0.261 185 M C 2.309 178.597 176.300 -0.019 0.000 1.067 185 M CA 2.862 58.151 55.300 -0.017 0.000 1.116 185 M CB -0.551 32.035 32.600 -0.022 0.000 1.348 185 M HN -0.155 8.114 8.290 -0.035 0.000 0.407 186 N N -0.752 117.901 118.700 -0.079 0.000 2.192 186 N HA -0.353 nan 4.740 nan 0.000 0.188 186 N C 2.789 178.473 175.510 0.290 0.000 1.013 186 N CA 3.039 56.038 53.050 -0.086 0.000 0.863 186 N CB -0.633 37.521 38.487 -0.554 0.000 0.990 186 N HN -0.067 8.236 8.380 -0.129 0.000 0.430 187 R N -0.307 120.328 120.500 0.224 0.000 2.062 187 R HA -0.249 nan 4.340 nan 0.000 0.231 187 R C 1.492 177.942 176.300 0.250 0.000 1.136 187 R CA 3.093 59.315 56.100 0.204 0.000 0.948 187 R CB -0.195 29.997 30.300 -0.180 0.000 0.845 187 R HN -0.302 8.003 8.270 0.082 0.014 0.430 188 K N -3.172 117.301 120.400 0.122 0.000 2.362 188 K HA -0.142 nan 4.320 nan 0.000 0.200 188 K C 1.879 178.534 176.600 0.090 0.000 1.046 188 K CA 2.132 58.476 56.287 0.094 0.000 0.952 188 K CB 0.189 32.718 32.500 0.049 0.000 0.753 188 K HN -0.142 8.151 8.250 0.071 0.000 0.466 189 S N -1.014 114.744 115.700 0.096 0.000 2.460 189 S HA -0.062 nan 4.470 nan 0.000 0.226 189 S C 0.808 175.461 174.600 0.088 0.000 1.057 189 S CA 2.210 60.448 58.200 0.063 0.000 0.948 189 S CB 1.612 64.818 63.200 0.011 0.000 0.822 189 S HN -0.104 8.136 8.310 0.107 0.134 0.512 190 M N 2.686 122.395 119.600 0.181 0.000 3.231 190 M HA 0.510 nan 4.480 nan 0.000 0.231 190 M C -2.615 173.822 176.300 0.228 0.000 1.136 190 M CA -1.749 53.676 55.300 0.208 0.000 0.990 190 M CB 0.307 33.090 32.600 0.306 0.000 1.291 190 M HN -0.281 8.041 8.290 0.242 0.114 0.565 191 P HA -0.165 nan 4.420 nan 0.000 0.220 191 P C 0.245 177.503 177.300 -0.070 0.000 1.148 191 P CA 1.679 64.857 63.100 0.130 0.000 0.803 191 P CB -0.057 31.695 31.700 0.087 0.000 0.782 192 E N -1.776 118.359 120.200 -0.109 0.000 2.405 192 E HA 0.142 nan 4.350 nan 0.000 0.214 192 E C -0.926 175.498 176.600 -0.294 0.000 1.101 192 E CA -1.502 54.773 56.400 -0.209 0.000 1.254 192 E CB -0.897 28.733 29.700 -0.117 0.000 1.240 192 E HN 0.080 8.389 8.360 -0.044 0.025 0.439 193 A N -0.388 122.160 122.820 -0.453 0.000 2.264 193 A HA 0.158 nan 4.320 nan 0.000 0.304 193 A C -0.671 176.463 177.584 -0.750 0.000 1.100 193 A CA -0.663 51.092 52.037 -0.470 0.000 0.839 193 A CB 1.375 20.236 19.000 -0.231 0.000 1.121 193 A HN -0.484 7.278 8.150 -0.500 0.088 0.496 194 D N 0.648 120.749 120.400 -0.498 0.000 2.470 194 D HA 0.048 nan 4.640 nan 0.000 0.226 194 D C 0.601 176.535 176.300 -0.609 0.000 1.196 194 D CA -1.504 52.210 54.000 -0.476 0.000 0.979 194 D CB -1.035 39.615 40.800 -0.251 0.000 1.059 194 D HN 0.221 8.404 8.370 -0.311 0.000 0.515 195 F N 3.774 123.263 119.950 -0.769 0.000 2.287 195 F HA -0.388 nan 4.527 nan 0.000 0.301 195 F C 1.582 177.075 175.800 -0.512 0.000 1.069 195 F CA 1.066 58.466 58.000 -0.999 0.000 1.372 195 F CB -0.892 37.733 39.000 -0.625 0.000 1.056 195 F HN -0.242 7.435 8.300 -0.985 0.032 0.523 196 S N -0.818 114.796 115.700 -0.143 0.000 2.507 196 S HA -0.279 nan 4.470 nan 0.000 0.235 196 S C 1.593 176.181 174.600 -0.020 0.000 0.988 196 S CA 2.808 60.973 58.200 -0.060 0.000 0.944 196 S CB -0.564 62.599 63.200 -0.061 0.000 0.762 196 S HN -0.392 7.964 8.310 -0.177 -0.152 0.526 197 S N 1.622 117.309 115.700 -0.023 0.000 2.575 197 S HA 0.089 nan 4.470 nan 0.000 0.215 197 S C -0.113 174.689 174.600 0.338 0.000 0.966 197 S CA 0.631 58.893 58.200 0.103 0.000 0.911 197 S CB 0.225 63.483 63.200 0.097 0.000 0.780 197 S HN -0.204 7.978 8.310 -0.138 0.046 0.514 198 W N 1.469 122.773 121.300 0.008 0.000 2.316 198 W HA 0.075 nan 4.660 nan 0.000 0.321 198 W C 0.009 176.500 176.519 -0.047 0.000 1.203 198 W CA -1.569 55.770 57.345 -0.011 0.000 1.214 198 W CB 0.357 29.821 29.460 0.007 0.000 1.169 198 W HN -0.552 7.586 8.180 0.212 0.169 0.561 199 T N 5.810 120.436 114.554 0.121 0.000 2.729 199 T HA 0.362 nan 4.350 nan 0.000 0.296 199 T C -1.389 173.335 174.700 0.041 0.000 0.928 199 T CA -0.969 61.139 62.100 0.012 0.000 1.045 199 T CB -0.174 68.679 68.868 -0.026 0.000 0.902 199 T HN 0.234 8.521 8.240 0.078 0.000 0.500 200 P HA 0.155 nan 4.420 nan 0.000 0.271 200 P C 0.682 178.006 177.300 0.041 0.000 1.220 200 P CA -0.224 62.904 63.100 0.047 0.000 0.768 200 P CB 0.594 32.321 31.700 0.045 0.000 0.848 201 L N 3.759 124.982 121.223 0.000 0.000 2.034 201 L HA -0.526 nan 4.340 nan 0.000 0.217 201 L C 1.663 178.500 176.870 -0.055 0.000 1.077 201 L CA 3.719 58.539 54.840 -0.033 0.000 0.769 201 L CB -0.487 41.545 42.059 -0.046 0.000 0.890 201 L HN 0.419 8.647 8.230 -0.003 0.000 0.435 202 E N -2.309 117.865 120.200 -0.043 0.000 2.273 202 E HA -0.420 nan 4.350 nan 0.000 0.198 202 E C 1.853 178.406 176.600 -0.078 0.000 1.002 202 E CA 2.893 59.252 56.400 -0.069 0.000 0.828 202 E CB -0.794 28.879 29.700 -0.045 0.000 0.747 202 E HN -0.227 8.112 8.360 -0.028 0.004 0.491 203 F N 1.024 120.888 119.950 -0.144 0.000 2.146 203 F HA -0.260 nan 4.527 nan 0.000 0.298 203 F C 0.910 176.552 175.800 -0.263 0.000 1.096 203 F CA 3.547 61.450 58.000 -0.160 0.000 1.275 203 F CB 0.383 39.311 39.000 -0.120 0.000 1.008 203 F HN -0.233 8.000 8.300 0.140 0.150 0.480 204 L N -2.050 118.995 121.223 -0.295 0.000 2.093 204 L HA -0.386 nan 4.340 nan 0.000 0.208 204 L C 2.133 178.491 176.870 -0.852 0.000 1.085 204 L CA 3.273 57.718 54.840 -0.658 0.000 0.755 204 L CB -0.484 41.230 42.059 -0.575 0.000 0.904 204 L HN -0.187 7.992 8.230 -0.085 0.000 0.435 205 V N -0.048 119.594 119.914 -0.454 0.000 2.379 205 V HA -0.494 nan 4.120 nan 0.000 0.245 205 V C 1.747 177.747 176.094 -0.156 0.000 1.044 205 V CA 4.850 67.008 62.300 -0.237 0.000 1.036 205 V CB -0.901 30.783 31.823 -0.232 0.000 0.664 205 V HN -0.358 7.627 8.190 -0.341 0.000 0.453 206 E N -1.713 118.328 120.200 -0.266 0.000 2.118 206 E HA -0.444 nan 4.350 nan 0.000 0.195 206 E C 2.196 178.612 176.600 -0.307 0.000 0.992 206 E CA 3.860 60.108 56.400 -0.254 0.000 0.804 206 E CB -0.097 29.416 29.700 -0.311 0.000 0.741 206 E HN -0.032 8.154 8.360 -0.291 0.000 0.458 207 T N 2.482 116.684 114.554 -0.586 0.000 2.812 207 T HA -0.165 nan 4.350 nan 0.000 0.264 207 T C 2.113 176.447 174.700 -0.609 0.000 1.042 207 T CA 4.778 66.430 62.100 -0.747 0.000 1.140 207 T CB -0.535 67.703 68.868 -1.050 0.000 0.870 207 T HN -0.195 7.434 8.240 -0.714 0.183 0.445 208 F N 1.295 121.019 119.950 -0.376 0.000 2.102 208 F HA -0.308 nan 4.527 nan 0.000 0.298 208 F C 1.659 177.519 175.800 0.100 0.000 1.105 208 F CA 1.156 59.096 58.000 -0.101 0.000 1.239 208 F CB -1.251 37.844 39.000 0.158 0.000 0.991 208 F HN 0.371 8.304 8.300 -0.427 0.111 0.474 209 H N 0.399 119.656 119.070 0.313 0.000 2.265 209 H HA -0.513 nan 4.556 nan 0.000 0.295 209 H C 2.081 177.502 175.328 0.156 0.000 1.084 209 H CA 4.682 60.865 56.048 0.225 0.000 1.261 209 H CB 0.055 29.910 29.762 0.154 0.000 1.360 209 H HN -0.159 8.454 8.280 0.554 0.000 0.487 210 D N -0.740 119.791 120.400 0.217 0.000 2.106 210 D HA -0.380 nan 4.640 nan 0.000 0.191 210 D C 1.873 178.314 176.300 0.235 0.000 0.997 210 D CA 3.584 57.689 54.000 0.174 0.000 0.834 210 D CB -0.578 40.277 40.800 0.092 0.000 0.956 210 D HN -0.394 8.063 8.370 0.145 0.000 0.448 211 W N -3.072 118.292 121.300 0.107 0.000 2.358 211 W HA -0.237 nan 4.660 nan 0.000 0.303 211 W C 2.547 179.088 176.519 0.036 0.000 1.208 211 W CA 0.929 58.323 57.345 0.081 0.000 1.274 211 W CB -0.659 28.875 29.460 0.124 0.000 1.138 211 W HN -0.503 7.711 8.180 0.057 0.000 0.515 212 I N -1.260 119.457 120.570 0.246 0.000 2.127 212 I HA -0.445 nan 4.170 nan 0.000 0.241 212 I C 1.955 178.055 176.117 -0.028 0.000 1.075 212 I CA 3.542 64.884 61.300 0.070 0.000 1.334 212 I CB 0.221 38.239 38.000 0.030 0.000 1.040 212 I HN 0.120 8.499 8.210 0.282 0.000 0.405 213 T N -4.040 110.473 114.554 -0.068 0.000 3.607 213 T HA 0.155 nan 4.350 nan 0.000 0.225 213 T C 1.445 176.139 174.700 -0.010 0.000 0.904 213 T CA -1.200 60.842 62.100 -0.097 0.000 0.962 213 T CB -2.142 66.615 68.868 -0.186 0.000 1.221 213 T HN 0.037 8.243 8.240 -0.058 0.000 0.641 214 G N 2.347 111.157 108.800 0.018 0.000 2.826 214 G HA2 -0.587 nan 3.960 nan 0.000 0.235 214 G HA3 -0.587 nan 3.960 nan 0.000 0.235 214 G C -0.609 174.339 174.900 0.080 0.000 1.159 214 G CA 1.844 46.967 45.100 0.040 0.000 0.756 214 G HN 0.122 8.331 8.290 0.010 0.088 0.525 215 N N 3.593 122.353 118.700 0.101 0.000 2.427 215 N HA -0.170 nan 4.740 nan 0.000 0.269 215 N C -0.446 175.177 175.510 0.189 0.000 1.235 215 N CA 0.538 53.663 53.050 0.126 0.000 0.934 215 N CB -0.035 38.527 38.487 0.125 0.000 1.121 215 N HN -0.360 7.973 8.380 0.087 0.099 0.480 216 K N 0.139 120.632 120.400 0.156 0.000 3.251 216 K HA -0.447 nan 4.320 nan 0.000 0.282 216 K C -1.413 175.302 176.600 0.192 0.000 1.201 216 K CA 0.970 57.361 56.287 0.175 0.000 0.827 216 K CB -1.426 31.199 32.500 0.208 0.000 1.286 216 K HN 0.257 8.574 8.250 0.111 0.000 0.503 217 R N 0.492 121.048 120.500 0.094 0.000 2.438 217 R HA 0.059 nan 4.340 nan 0.000 0.287 217 R C -1.923 174.199 176.300 -0.296 0.000 1.077 217 R CA -1.441 54.543 56.100 -0.193 0.000 1.034 217 R CB 0.409 30.666 30.300 -0.071 0.000 0.993 217 R HN -0.675 7.656 8.270 0.102 0.000 0.459 218 P HA 0.139 nan 4.420 nan 0.000 0.279 218 P C -0.710 176.432 177.300 -0.263 0.000 1.276 218 P CA -0.748 62.151 63.100 -0.334 0.000 0.801 218 P CB 0.524 32.010 31.700 -0.358 0.000 1.127 219 N N -0.865 117.741 118.700 -0.156 0.000 2.374 219 N HA -0.125 nan 4.740 nan 0.000 0.241 219 N C -0.182 175.255 175.510 -0.120 0.000 1.262 219 N CA 0.821 53.806 53.050 -0.108 0.000 0.880 219 N CB 0.317 38.773 38.487 -0.052 0.000 1.105 219 N HN 0.183 8.490 8.380 -0.121 0.000 0.438 220 S N 0.482 116.129 115.700 -0.088 0.000 2.549 220 S HA -0.303 nan 4.470 nan 0.000 0.286 220 S C 0.763 175.325 174.600 -0.063 0.000 1.314 220 S CA 2.330 60.484 58.200 -0.077 0.000 1.062 220 S CB 0.207 63.373 63.200 -0.057 0.000 0.865 220 S HN -0.136 8.130 8.310 -0.073 0.000 0.498 221 G N 5.797 114.556 108.800 -0.069 0.000 2.143 221 G HA2 -0.471 nan 3.960 nan 0.000 0.249 221 G HA3 -0.471 nan 3.960 nan 0.000 0.249 221 G C -0.604 174.258 174.900 -0.064 0.000 0.981 221 G CA -0.052 45.010 45.100 -0.064 0.000 0.665 221 G HN 0.886 9.023 8.290 -0.073 0.109 0.528 222 S N 2.401 118.049 115.700 -0.087 0.000 2.510 222 S HA -0.061 nan 4.470 nan 0.000 0.279 222 S C -0.850 173.683 174.600 -0.111 0.000 1.284 222 S CA 0.574 58.712 58.200 -0.104 0.000 1.059 222 S CB 0.560 63.669 63.200 -0.151 0.000 0.901 222 S HN -0.458 7.727 8.310 -0.103 0.063 0.491 223 L N 5.844 126.989 121.223 -0.131 0.000 2.257 223 L HA 0.416 nan 4.340 nan 0.000 0.290 223 L C -1.079 175.724 176.870 -0.112 0.000 1.044 223 L CA -0.772 53.983 54.840 -0.142 0.000 0.810 223 L CB 0.281 42.231 42.059 -0.180 0.000 1.193 223 L HN 0.494 8.636 8.230 -0.146 0.000 0.425 224 I N 4.862 125.419 120.570 -0.022 0.000 2.347 224 I HA 0.219 nan 4.170 nan 0.000 0.283 224 I C -0.883 175.281 176.117 0.078 0.000 1.058 224 I CA -1.820 59.513 61.300 0.056 0.000 1.202 224 I CB -1.013 37.101 38.000 0.190 0.000 1.386 224 I HN 0.691 8.905 8.210 0.006 0.000 0.475 225 Q N 7.427 127.246 119.800 0.033 0.000 2.311 225 Q HA 0.050 nan 4.340 nan 0.000 0.272 225 Q C -1.002 175.041 176.000 0.072 0.000 1.012 225 Q CA 0.638 56.466 55.803 0.042 0.000 0.891 225 Q CB 0.375 29.126 28.738 0.022 0.000 1.201 225 Q HN 0.314 8.584 8.270 -0.001 0.000 0.391 226 V N 6.059 126.014 119.914 0.069 0.000 2.313 226 V HA 0.501 nan 4.120 nan 0.000 0.278 226 V C -1.929 174.170 176.094 0.008 0.000 1.017 226 V CA -0.516 61.820 62.300 0.060 0.000 0.823 226 V CB 0.279 32.150 31.823 0.081 0.000 1.010 226 V HN 0.222 8.450 8.190 0.063 0.000 0.443 227 V N 8.561 128.461 119.914 -0.025 0.000 2.444 227 V HA 0.458 nan 4.120 nan 0.000 0.294 227 V C -1.269 174.774 176.094 -0.086 0.000 1.022 227 V CA -1.024 61.257 62.300 -0.033 0.000 0.850 227 V CB 2.950 34.771 31.823 -0.003 0.000 0.992 227 V HN 0.350 8.525 8.190 -0.026 0.000 0.426 228 T N 8.980 123.494 114.554 -0.066 0.000 2.770 228 T HA 0.483 nan 4.350 nan 0.000 0.283 228 T C -0.744 173.937 174.700 -0.031 0.000 0.988 228 T CA -0.885 61.161 62.100 -0.090 0.000 0.957 228 T CB 1.025 69.842 68.868 -0.084 0.000 0.930 228 T HN 0.422 8.649 8.240 -0.022 0.000 0.443 229 T N 5.974 120.501 114.554 -0.045 0.000 2.864 229 T HA 0.238 nan 4.350 nan 0.000 0.310 229 T C -0.704 173.977 174.700 -0.031 0.000 1.040 229 T CA -1.002 61.083 62.100 -0.026 0.000 0.977 229 T CB 0.958 69.814 68.868 -0.020 0.000 0.976 229 T HN 0.587 8.685 8.240 -0.072 0.098 0.459 230 D N 4.921 125.305 120.400 -0.028 0.000 2.746 230 D HA -0.463 nan 4.640 nan 0.000 0.241 230 D C 1.237 177.518 176.300 -0.032 0.000 1.140 230 D CA 1.103 55.084 54.000 -0.031 0.000 0.707 230 D CB -1.572 39.211 40.800 -0.028 0.000 1.034 230 D HN 0.450 8.807 8.370 -0.022 0.000 0.423 231 G N -2.217 106.563 108.800 -0.032 0.000 2.412 231 G HA2 -0.607 nan 3.960 nan 0.000 0.252 231 G HA3 -0.607 nan 3.960 nan 0.000 0.252 231 G C -0.650 174.210 174.900 -0.066 0.000 1.038 231 G CA 0.905 45.983 45.100 -0.036 0.000 0.628 231 G HN 0.476 8.641 8.290 -0.027 0.109 0.531 232 K N 4.883 125.243 120.400 -0.066 0.000 2.310 232 K HA 0.164 nan 4.320 nan 0.000 0.290 232 K C -0.781 175.727 176.600 -0.153 0.000 1.077 232 K CA -0.961 55.272 56.287 -0.089 0.000 0.922 232 K CB 0.114 32.585 32.500 -0.048 0.000 1.057 232 K HN -0.440 7.676 8.250 -0.049 0.105 0.479 233 T N 8.085 122.460 114.554 -0.298 0.000 2.744 233 T HA 0.330 nan 4.350 nan 0.000 0.291 233 T C -0.589 173.923 174.700 -0.313 0.000 0.957 233 T CA -0.227 61.592 62.100 -0.468 0.000 1.002 233 T CB 0.615 68.788 68.868 -1.159 0.000 0.919 233 T HN 0.267 8.322 8.240 -0.309 0.000 0.468 234 E N 6.091 126.205 120.200 -0.143 0.000 2.222 234 E HA 0.333 nan 4.350 nan 0.000 0.267 234 E C -1.486 175.136 176.600 0.035 0.000 0.963 234 E CA -1.387 55.006 56.400 -0.012 0.000 0.837 234 E CB 3.331 33.039 29.700 0.014 0.000 1.183 234 E HN 0.325 8.604 8.360 -0.134 0.000 0.403 235 L N 0.423 121.717 121.223 0.118 0.000 2.346 235 L HA 0.619 nan 4.340 nan 0.000 0.276 235 L C -1.014 175.923 176.870 0.112 0.000 1.006 235 L CA -0.683 54.247 54.840 0.151 0.000 0.817 235 L CB 2.066 44.278 42.059 0.255 0.000 1.272 235 L HN 0.014 8.324 8.230 0.133 0.000 0.421 236 T N 4.406 119.008 114.554 0.080 0.000 2.971 236 T HA 0.556 nan 4.350 nan 0.000 0.304 236 T C -3.018 171.685 174.700 0.004 0.000 1.038 236 T CA -2.927 59.203 62.100 0.051 0.000 1.007 236 T CB 2.418 71.312 68.868 0.044 0.000 1.055 236 T HN 0.566 8.854 8.240 0.080 0.000 0.451 237 P HA 0.448 nan 4.420 nan 0.000 0.281 237 P C -2.032 175.056 177.300 -0.354 0.000 1.249 237 P CA -1.186 61.796 63.100 -0.197 0.000 0.810 237 P CB 1.051 32.617 31.700 -0.223 0.000 1.008 238 A N 2.106 124.663 122.820 -0.439 0.000 2.337 238 A HA 0.293 nan 4.320 nan 0.000 0.329 238 A C -1.685 175.491 177.584 -0.681 0.000 1.146 238 A CA -0.840 50.961 52.037 -0.393 0.000 0.800 238 A CB 2.078 20.981 19.000 -0.161 0.000 1.220 238 A HN 0.138 8.072 8.150 -0.360 0.000 0.472 239 Y N -1.206 119.134 120.300 0.066 0.000 2.420 239 Y HA 0.261 nan 4.550 nan 0.000 0.334 239 Y C -0.080 175.897 175.900 0.129 0.000 1.094 239 Y CA -0.827 57.327 58.100 0.090 0.000 1.126 239 Y CB 1.190 39.685 38.460 0.058 0.000 1.217 239 Y HN 0.095 8.322 8.280 -0.089 0.000 0.462 240 F N 0.000 120.023 119.950 0.122 0.000 2.286 240 F HA 0.000 nan 4.527 nan 0.000 0.279 240 F CA 0.000 58.056 58.000 0.093 0.000 1.383 240 F CB 0.000 39.045 39.000 0.075 0.000 1.145 240 F HN 0.000 8.545 8.300 0.409 0.000 0.574