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_C 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 0.000 176.405 176.600 -0.325 0.000 1.382 5 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 5 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 6 A N -0.783 121.660 122.820 -0.629 0.000 2.359 6 A HA 0.364 nan 4.320 nan 0.000 0.303 6 A C -0.991 175.712 177.584 -1.469 0.000 1.066 6 A CA -0.567 50.945 52.037 -0.874 0.000 0.730 6 A CB 1.427 19.872 19.000 -0.924 0.000 1.211 6 A HN -0.491 7.222 8.150 -0.727 0.000 0.439 7 R N 0.513 120.539 120.500 -0.790 0.000 2.276 7 R HA 0.207 nan 4.340 nan 0.000 0.195 7 R C 0.479 176.717 176.300 -0.103 0.000 0.908 7 R CA 0.956 56.680 56.100 -0.627 0.000 1.083 7 R CB 2.146 32.281 30.300 -0.275 0.000 1.182 7 R HN 0.031 8.243 8.270 -0.481 -0.230 0.608 8 R N 0.562 121.050 120.500 -0.020 0.000 2.202 8 R HA 0.332 nan 4.340 nan 0.000 0.334 8 R C -1.586 174.906 176.300 0.320 0.000 1.036 8 R CA 0.284 56.541 56.100 0.262 0.000 0.878 8 R CB 0.734 31.077 30.300 0.072 0.000 1.067 8 R HN -0.676 7.709 8.270 -0.139 -0.199 0.457 9 V N 5.321 125.512 119.914 0.463 0.000 2.638 9 V HA 0.721 nan 4.120 nan 0.000 0.306 9 V C -1.794 174.473 176.094 0.289 0.000 1.052 9 V CA -0.921 61.596 62.300 0.362 0.000 0.885 9 V CB 3.759 35.863 31.823 0.468 0.000 0.999 9 V HN 0.903 9.434 8.190 0.568 0.000 0.424 10 L N 6.356 127.720 121.223 0.234 0.000 2.272 10 L HA 0.594 nan 4.340 nan 0.000 0.289 10 L C -1.277 175.664 176.870 0.118 0.000 1.032 10 L CA -0.824 54.107 54.840 0.151 0.000 0.810 10 L CB 1.215 43.378 42.059 0.173 0.000 1.205 10 L HN 0.876 9.247 8.230 0.235 0.000 0.422 11 V N 4.378 124.323 119.914 0.052 0.000 2.259 11 V HA 0.254 nan 4.120 nan 0.000 0.267 11 V C -0.848 175.278 176.094 0.053 0.000 1.051 11 V CA -1.418 60.904 62.300 0.037 0.000 0.830 11 V CB -0.971 30.840 31.823 -0.020 0.000 1.080 11 V HN -0.009 8.181 8.190 0.001 0.000 0.467 12 Y N 8.601 128.912 120.300 0.018 0.000 2.496 12 Y HA -0.064 nan 4.550 nan 0.000 0.334 12 Y C 0.097 176.012 175.900 0.025 0.000 1.080 12 Y CA 0.757 58.878 58.100 0.036 0.000 1.355 12 Y CB 0.754 39.251 38.460 0.061 0.000 1.193 12 Y HN 0.741 9.165 8.280 0.240 0.000 0.523 13 G N 6.087 115.001 108.800 0.191 0.000 2.131 13 G HA2 -0.439 nan 3.960 nan 0.000 0.201 13 G HA3 -0.439 nan 3.960 nan 0.000 0.201 13 G C 0.280 175.202 174.900 0.037 0.000 1.000 13 G CA 0.063 45.244 45.100 0.136 0.000 0.680 13 G HN 0.947 9.259 8.290 0.036 0.000 0.514 14 G N -0.144 108.647 108.800 -0.014 0.000 2.527 14 G HA2 -0.290 nan 3.960 nan 0.000 0.219 14 G HA3 -0.290 nan 3.960 nan 0.000 0.219 14 G C -0.150 174.723 174.900 -0.045 0.000 1.117 14 G CA 1.000 46.072 45.100 -0.047 0.000 0.759 14 G HN -0.307 7.961 8.290 -0.036 0.000 0.556 15 R N -2.062 118.422 120.500 -0.026 0.000 2.437 15 R HA 0.245 nan 4.340 nan 0.000 0.257 15 R C 0.748 177.041 176.300 -0.013 0.000 0.927 15 R CA -0.394 55.691 56.100 -0.026 0.000 1.078 15 R CB 1.193 31.480 30.300 -0.022 0.000 1.161 15 R HN -0.430 8.056 8.270 -0.012 -0.222 0.529 16 G N -0.664 108.137 108.800 0.001 0.000 2.621 16 G HA2 0.085 nan 3.960 nan 0.000 0.271 16 G HA3 0.085 nan 3.960 nan 0.000 0.271 16 G C -0.452 174.446 174.900 -0.003 0.000 1.236 16 G CA -0.581 44.525 45.100 0.009 0.000 0.958 16 G HN -0.353 7.939 8.290 0.005 0.000 0.512 17 A N 0.653 123.472 122.820 -0.002 0.000 1.845 17 A HA -0.158 nan 4.320 nan 0.000 0.215 17 A C 2.128 179.704 177.584 -0.014 0.000 1.195 17 A CA 2.990 55.020 52.037 -0.012 0.000 0.616 17 A CB -0.362 18.630 19.000 -0.014 0.000 0.832 17 A HN 0.322 8.476 8.150 0.006 0.000 0.443 18 L N -1.789 119.437 121.223 0.006 0.000 1.976 18 L HA -0.263 nan 4.340 nan 0.000 0.209 18 L C 2.091 178.958 176.870 -0.006 0.000 1.071 18 L CA 2.596 57.447 54.840 0.018 0.000 0.746 18 L CB -0.614 41.487 42.059 0.070 0.000 0.890 18 L HN -0.146 8.092 8.230 0.014 0.000 0.432 19 G N -4.845 103.953 108.800 -0.004 0.000 2.501 19 G HA2 -0.471 nan 3.960 nan 0.000 0.220 19 G HA3 -0.471 nan 3.960 nan 0.000 0.220 19 G C 1.384 176.231 174.900 -0.088 0.000 1.114 19 G CA 2.014 47.086 45.100 -0.046 0.000 0.757 19 G HN 0.143 8.445 8.290 0.020 0.000 0.559 20 S N 1.473 117.129 115.700 -0.073 0.000 2.355 20 S HA -0.254 nan 4.470 nan 0.000 0.222 20 S C 2.008 176.531 174.600 -0.129 0.000 1.031 20 S CA 3.448 61.594 58.200 -0.089 0.000 0.993 20 S CB -0.071 63.090 63.200 -0.065 0.000 0.859 20 S HN -0.288 7.963 8.310 -0.048 0.030 0.453 21 R N 0.834 121.257 120.500 -0.130 0.000 2.120 21 R HA -0.223 nan 4.340 nan 0.000 0.234 21 R C 2.326 178.452 176.300 -0.290 0.000 1.123 21 R CA 2.291 58.292 56.100 -0.165 0.000 0.975 21 R CB -1.189 29.037 30.300 -0.123 0.000 0.866 21 R HN -0.592 7.620 8.270 -0.097 0.000 0.446 22 C N -0.466 118.630 119.300 -0.341 0.000 2.432 22 C HA -0.160 nan 4.460 nan 0.000 0.277 22 C C 2.063 176.719 174.990 -0.557 0.000 1.249 22 C CA 4.687 63.305 59.018 -0.667 0.000 1.725 22 C CB -1.595 25.828 27.740 -0.529 0.000 2.028 22 C HN -0.356 7.739 8.230 -0.226 0.000 0.477 23 V N -0.001 119.740 119.914 -0.287 0.000 2.407 23 V HA -0.506 nan 4.120 nan 0.000 0.248 23 V C 2.255 178.243 176.094 -0.176 0.000 1.055 23 V CA 4.369 66.556 62.300 -0.190 0.000 1.049 23 V CB -0.766 30.975 31.823 -0.136 0.000 0.662 23 V HN -0.299 7.694 8.190 -0.225 0.062 0.455 24 Q N -0.800 118.889 119.800 -0.185 0.000 2.002 24 Q HA -0.428 nan 4.340 nan 0.000 0.204 24 Q C 2.330 178.229 176.000 -0.168 0.000 0.988 24 Q CA 3.516 59.227 55.803 -0.153 0.000 0.843 24 Q CB -0.232 28.424 28.738 -0.137 0.000 0.908 24 Q HN -0.023 8.135 8.270 -0.188 0.000 0.420 25 A N -0.269 122.407 122.820 -0.241 0.000 1.902 25 A HA -0.218 nan 4.320 nan 0.000 0.217 25 A C 2.287 179.779 177.584 -0.154 0.000 1.181 25 A CA 3.050 54.959 52.037 -0.213 0.000 0.623 25 A CB -0.613 18.230 19.000 -0.263 0.000 0.818 25 A HN -0.094 7.874 8.150 -0.303 0.000 0.443 26 F N -3.030 116.646 119.950 -0.457 0.000 2.259 26 F HA -0.102 nan 4.527 nan 0.000 0.298 26 F C 2.308 177.860 175.800 -0.414 0.000 1.088 26 F CA 0.486 58.065 58.000 -0.701 0.000 1.358 26 F CB -1.159 37.490 39.000 -0.584 0.000 1.040 26 F HN -0.548 7.544 8.300 -0.346 0.000 0.505 27 R N -0.989 119.491 120.500 -0.034 0.000 2.115 27 R HA -0.261 nan 4.340 nan 0.000 0.230 27 R C 2.722 179.006 176.300 -0.026 0.000 1.111 27 R CA 1.686 57.780 56.100 -0.010 0.000 0.976 27 R CB -1.099 29.185 30.300 -0.027 0.000 0.870 27 R HN -0.006 8.238 8.270 -0.044 0.000 0.445 28 A N -0.435 122.345 122.820 -0.066 0.000 2.121 28 A HA -0.088 nan 4.320 nan 0.000 0.218 28 A C 1.236 178.786 177.584 -0.056 0.000 1.154 28 A CA 2.100 54.103 52.037 -0.055 0.000 0.679 28 A CB -0.544 18.413 19.000 -0.072 0.000 0.795 28 A HN -0.330 7.768 8.150 -0.087 0.000 0.458 29 R N -3.782 116.641 120.500 -0.129 0.000 2.335 29 R HA 0.019 nan 4.340 nan 0.000 0.223 29 R C -0.364 176.005 176.300 0.115 0.000 0.940 29 R CA -0.596 55.439 56.100 -0.107 0.000 1.086 29 R CB -0.184 29.826 30.300 -0.484 0.000 1.073 29 R HN -0.411 7.626 8.270 -0.196 0.116 0.504 30 N N -2.703 116.066 118.700 0.115 0.000 2.708 30 N HA -0.367 nan 4.740 nan 0.000 0.249 30 N C -0.678 175.060 175.510 0.380 0.000 1.097 30 N CA 1.734 54.905 53.050 0.202 0.000 0.710 30 N CB -0.616 37.974 38.487 0.172 0.000 1.032 30 N HN -0.042 8.162 8.380 0.043 0.201 0.551 31 W N -2.676 118.669 121.300 0.074 0.000 2.283 31 W HA 0.076 nan 4.660 nan 0.000 0.341 31 W C -0.352 176.257 176.519 0.150 0.000 1.206 31 W CA -1.894 55.510 57.345 0.099 0.000 1.294 31 W CB 0.392 29.885 29.460 0.055 0.000 1.154 31 W HN -0.050 8.237 8.180 0.246 0.040 0.613 32 W N 1.762 123.216 121.300 0.257 0.000 2.481 32 W HA 0.025 nan 4.660 nan 0.000 0.320 32 W C -1.767 174.860 176.519 0.180 0.000 1.209 32 W CA 0.607 58.044 57.345 0.153 0.000 1.400 32 W CB 0.033 29.540 29.460 0.078 0.000 1.361 32 W HN 0.561 8.950 8.180 0.528 0.107 0.456 33 V N 9.376 129.130 119.914 -0.267 0.000 2.409 33 V HA 0.595 nan 4.120 nan 0.000 0.291 33 V C -2.122 173.593 176.094 -0.631 0.000 1.020 33 V CA -1.852 60.294 62.300 -0.258 0.000 0.848 33 V CB 1.703 33.503 31.823 -0.039 0.000 0.990 33 V HN 0.699 8.710 8.190 -0.299 0.000 0.430 34 A N 7.511 129.894 122.820 -0.727 0.000 2.256 34 A HA 0.623 nan 4.320 nan 0.000 0.317 34 A C -1.428 175.990 177.584 -0.277 0.000 1.318 34 A CA -2.312 49.352 52.037 -0.622 0.000 0.894 34 A CB 1.117 19.756 19.000 -0.601 0.000 1.165 34 A HN 0.455 8.284 8.150 -0.535 0.000 0.525 35 S N 3.745 119.313 115.700 -0.220 0.000 2.549 35 S HA 0.390 nan 4.470 nan 0.000 0.279 35 S C -0.874 173.631 174.600 -0.160 0.000 1.321 35 S CA -0.520 57.588 58.200 -0.153 0.000 1.054 35 S CB 0.777 63.900 63.200 -0.128 0.000 0.899 35 S HN 0.315 8.478 8.310 -0.245 0.000 0.497 36 I N 6.894 127.346 120.570 -0.197 0.000 2.437 36 I HA 0.460 nan 4.170 nan 0.000 0.279 36 I C -2.383 173.548 176.117 -0.310 0.000 1.028 36 I CA -0.608 60.499 61.300 -0.322 0.000 1.142 36 I CB 0.279 37.908 38.000 -0.617 0.000 1.266 36 I HN 0.220 8.331 8.210 -0.166 0.000 0.461 37 D N 6.205 126.504 120.400 -0.169 0.000 2.752 37 D HA 0.316 nan 4.640 nan 0.000 0.313 37 D C -0.836 175.444 176.300 -0.034 0.000 1.225 37 D CA -1.032 52.924 54.000 -0.074 0.000 0.976 37 D CB 4.019 44.794 40.800 -0.041 0.000 1.443 37 D HN -0.214 8.069 8.370 -0.145 0.000 0.515 38 V N -4.723 115.195 119.914 0.005 0.000 3.541 38 V HA 0.042 nan 4.120 nan 0.000 0.272 38 V C -1.347 174.748 176.094 0.002 0.000 1.215 38 V CA 0.980 63.289 62.300 0.015 0.000 1.176 38 V CB -0.965 30.877 31.823 0.031 0.000 0.854 38 V HN 0.290 8.493 8.190 0.022 0.000 0.496 39 V N -6.829 113.078 119.914 -0.012 0.000 3.023 39 V HA 0.286 nan 4.120 nan 0.000 0.294 39 V C -1.818 174.258 176.094 -0.030 0.000 1.324 39 V CA -2.732 59.559 62.300 -0.016 0.000 0.979 39 V CB 3.142 34.958 31.823 -0.012 0.000 1.093 39 V HN -0.732 7.336 8.190 -0.020 0.110 0.434 40 E N 1.620 121.802 120.200 -0.030 0.000 2.415 40 E HA -0.148 nan 4.350 nan 0.000 0.262 40 E C -1.309 175.263 176.600 -0.046 0.000 1.038 40 E CA -0.333 56.042 56.400 -0.041 0.000 0.921 40 E CB 0.670 30.350 29.700 -0.034 0.000 0.950 40 E HN -0.041 8.305 8.360 -0.023 0.000 0.438 41 N N 3.306 121.970 118.700 -0.061 0.000 2.501 41 N HA 0.114 nan 4.740 nan 0.000 0.245 41 N C 0.511 175.983 175.510 -0.064 0.000 0.974 41 N CA -1.275 51.737 53.050 -0.064 0.000 0.941 41 N CB 0.788 39.228 38.487 -0.078 0.000 1.122 41 N HN -0.021 8.317 8.380 -0.071 0.000 0.507 42 E N 5.774 125.943 120.200 -0.051 0.000 2.401 42 E HA -0.202 nan 4.350 nan 0.000 0.199 42 E C 0.544 177.114 176.600 -0.051 0.000 1.023 42 E CA 2.289 58.662 56.400 -0.046 0.000 0.859 42 E CB -0.130 29.549 29.700 -0.035 0.000 0.780 42 E HN 0.623 8.956 8.360 -0.045 0.000 0.523 43 E N -2.462 117.701 120.200 -0.061 0.000 2.400 43 E HA -0.019 nan 4.350 nan 0.000 0.195 43 E C -0.831 175.719 176.600 -0.083 0.000 1.012 43 E CA 0.047 56.408 56.400 -0.064 0.000 0.875 43 E CB 0.569 30.229 29.700 -0.067 0.000 0.859 43 E HN -0.581 7.979 8.360 -0.063 -0.238 0.498 44 A N -1.000 121.758 122.820 -0.105 0.000 2.366 44 A HA 0.015 nan 4.320 nan 0.000 0.249 44 A C 0.754 178.234 177.584 -0.173 0.000 1.084 44 A CA 0.116 52.062 52.037 -0.153 0.000 0.794 44 A CB 0.407 19.298 19.000 -0.181 0.000 1.034 44 A HN -0.572 7.372 8.150 -0.096 0.149 0.491 45 S N -0.460 115.075 115.700 -0.275 0.000 2.474 45 S HA -0.153 nan 4.470 nan 0.000 0.235 45 S C -0.502 173.951 174.600 -0.245 0.000 0.997 45 S CA 2.571 60.602 58.200 -0.282 0.000 0.949 45 S CB 0.415 63.302 63.200 -0.522 0.000 0.766 45 S HN 0.121 8.229 8.310 -0.338 0.000 0.517 46 A N -0.883 121.756 122.820 -0.303 0.000 2.608 46 A HA 0.192 nan 4.320 nan 0.000 0.292 46 A C -2.677 174.810 177.584 -0.162 0.000 1.066 46 A CA 0.080 52.007 52.037 -0.183 0.000 0.676 46 A CB 2.512 21.417 19.000 -0.159 0.000 1.277 46 A HN -0.815 7.057 8.150 -0.354 0.066 0.413 47 S N -1.622 114.023 115.700 -0.091 0.000 2.571 47 S HA 0.660 nan 4.470 nan 0.000 0.284 47 S C -1.189 173.374 174.600 -0.061 0.000 1.128 47 S CA -0.978 57.170 58.200 -0.087 0.000 0.970 47 S CB 2.353 65.512 63.200 -0.069 0.000 1.039 47 S HN -0.069 8.208 8.310 -0.055 0.000 0.485 48 V N 6.025 125.893 119.914 -0.076 0.000 2.370 48 V HA 0.204 nan 4.120 nan 0.000 0.279 48 V C -1.521 174.533 176.094 -0.067 0.000 1.029 48 V CA -0.799 61.464 62.300 -0.060 0.000 0.870 48 V CB 1.474 33.252 31.823 -0.075 0.000 0.984 48 V HN 0.824 8.950 8.190 -0.106 0.000 0.451 49 I N 6.729 127.277 120.570 -0.037 0.000 2.330 49 I HA 0.330 nan 4.170 nan 0.000 0.289 49 I C -0.111 176.001 176.117 -0.008 0.000 1.001 49 I CA -2.356 58.928 61.300 -0.027 0.000 1.193 49 I CB -0.476 37.515 38.000 -0.014 0.000 1.345 49 I HN 0.125 8.322 8.210 -0.023 0.000 0.461 50 V N 9.054 128.964 119.914 -0.006 0.000 2.450 50 V HA -0.163 nan 4.120 nan 0.000 0.281 50 V C -0.821 175.306 176.094 0.056 0.000 1.019 50 V CA 0.319 62.642 62.300 0.038 0.000 1.062 50 V CB -0.826 31.037 31.823 0.066 0.000 0.979 50 V HN 0.764 8.830 8.190 -0.026 0.109 0.477 51 K N 5.989 126.427 120.400 0.063 0.000 2.312 51 K HA 0.038 nan 4.320 nan 0.000 0.287 51 K C -0.556 176.102 176.600 0.097 0.000 1.062 51 K CA -0.630 55.696 56.287 0.064 0.000 0.934 51 K CB 0.566 33.097 32.500 0.052 0.000 1.027 51 K HN 0.003 8.288 8.250 0.058 0.000 0.478 52 M N 3.157 122.808 119.600 0.085 0.000 2.303 52 M HA -0.076 nan 4.480 nan 0.000 0.350 52 M C -0.061 176.310 176.300 0.117 0.000 1.518 52 M CA 0.097 55.455 55.300 0.097 0.000 1.070 52 M CB -0.971 31.666 32.600 0.062 0.000 1.910 52 M HN 0.291 8.620 8.290 0.064 0.000 0.458 53 T N 4.637 119.297 114.554 0.177 0.000 2.957 53 T HA 0.202 nan 4.350 nan 0.000 0.336 53 T C -0.987 173.894 174.700 0.302 0.000 1.462 53 T CA -0.632 61.584 62.100 0.195 0.000 1.073 53 T CB 2.053 71.023 68.868 0.169 0.000 1.319 53 T HN 0.333 8.701 8.240 0.214 0.000 0.485 54 D N 3.077 123.626 120.400 0.248 0.000 2.349 54 D HA 0.046 nan 4.640 nan 0.000 0.224 54 D C -0.445 176.091 176.300 0.395 0.000 1.029 54 D CA 1.168 55.362 54.000 0.323 0.000 0.879 54 D CB 0.178 41.092 40.800 0.189 0.000 0.906 54 D HN 0.182 8.655 8.370 0.171 0.000 0.528 55 S N 0.876 116.744 115.700 0.281 0.000 2.404 55 S HA 0.153 nan 4.470 nan 0.000 0.309 55 S C 0.609 175.194 174.600 -0.025 0.000 1.076 55 S CA -1.716 56.571 58.200 0.145 0.000 1.095 55 S CB 0.277 63.513 63.200 0.060 0.000 0.972 55 S HN -0.194 8.196 8.310 0.245 0.067 0.484 56 F N 9.258 128.925 119.950 -0.472 0.000 2.063 56 F HA -0.426 nan 4.527 nan 0.000 0.298 56 F C 0.577 176.070 175.800 -0.511 0.000 1.109 56 F CA 3.049 60.447 58.000 -1.003 0.000 1.212 56 F CB -0.074 38.358 39.000 -0.948 0.000 0.973 56 F HN 0.614 8.909 8.300 -0.009 0.000 0.480 57 T N -4.200 110.089 114.554 -0.442 0.000 3.025 57 T HA -0.328 nan 4.350 nan 0.000 0.270 57 T C 2.167 176.686 174.700 -0.302 0.000 1.126 57 T CA 2.785 64.623 62.100 -0.436 0.000 1.105 57 T CB -0.907 67.837 68.868 -0.206 0.000 0.884 57 T HN 0.272 8.412 8.240 -0.168 0.000 0.522 58 E N 2.385 122.461 120.200 -0.206 0.000 2.057 58 E HA -0.216 nan 4.350 nan 0.000 0.190 58 E C 1.422 177.968 176.600 -0.090 0.000 0.969 58 E CA 2.738 59.077 56.400 -0.100 0.000 0.812 58 E CB -0.126 29.560 29.700 -0.023 0.000 0.777 58 E HN -0.122 7.950 8.360 -0.198 0.169 0.455 59 Q N 0.124 119.883 119.800 -0.069 0.000 2.077 59 Q HA -0.349 nan 4.340 nan 0.000 0.206 59 Q C 2.430 178.366 176.000 -0.107 0.000 0.989 59 Q CA 3.279 59.084 55.803 0.002 0.000 0.853 59 Q CB 0.065 28.912 28.738 0.181 0.000 0.907 59 Q HN -0.627 7.609 8.270 -0.056 0.000 0.418 60 A N -2.359 120.241 122.820 -0.367 0.000 1.972 60 A HA -0.307 nan 4.320 nan 0.000 0.219 60 A C 1.595 179.052 177.584 -0.212 0.000 1.169 60 A CA 3.212 55.018 52.037 -0.385 0.000 0.635 60 A CB -0.596 17.944 19.000 -0.767 0.000 0.810 60 A HN 0.314 8.118 8.150 -0.577 0.000 0.446 61 D N -2.406 117.880 120.400 -0.190 0.000 2.213 61 D HA -0.119 nan 4.640 nan 0.000 0.205 61 D C 2.368 178.646 176.300 -0.037 0.000 0.961 61 D CA 3.041 56.982 54.000 -0.099 0.000 0.853 61 D CB -0.123 40.620 40.800 -0.095 0.000 0.967 61 D HN -0.543 7.579 8.370 -0.237 0.107 0.496 62 Q N 1.138 120.921 119.800 -0.028 0.000 2.079 62 Q HA -0.194 nan 4.340 nan 0.000 0.200 62 Q C 2.127 178.142 176.000 0.024 0.000 0.974 62 Q CA 3.161 58.966 55.803 0.003 0.000 0.840 62 Q CB 0.291 29.034 28.738 0.009 0.000 0.898 62 Q HN -0.177 8.064 8.270 -0.048 0.000 0.430 63 V N 0.194 120.131 119.914 0.038 0.000 2.223 63 V HA -0.491 nan 4.120 nan 0.000 0.244 63 V C 1.870 178.020 176.094 0.092 0.000 1.045 63 V CA 5.198 67.540 62.300 0.070 0.000 1.000 63 V CB -0.797 31.107 31.823 0.136 0.000 0.635 63 V HN 0.316 8.522 8.190 0.027 0.000 0.445 64 T N 0.684 115.302 114.554 0.106 0.000 2.760 64 T HA -0.395 nan 4.350 nan 0.000 0.269 64 T C 1.845 176.623 174.700 0.130 0.000 1.047 64 T CA 4.594 66.784 62.100 0.149 0.000 1.139 64 T CB -0.689 68.265 68.868 0.144 0.000 0.855 64 T HN -0.438 7.851 8.240 0.081 0.000 0.471 65 A N 1.607 124.473 122.820 0.077 0.000 1.840 65 A HA -0.214 nan 4.320 nan 0.000 0.214 65 A C 1.708 179.326 177.584 0.057 0.000 1.198 65 A CA 3.083 55.156 52.037 0.061 0.000 0.608 65 A CB -0.690 18.330 19.000 0.033 0.000 0.839 65 A HN -0.280 7.883 8.150 0.056 0.020 0.443 66 E N -1.526 118.700 120.200 0.044 0.000 2.077 66 E HA -0.366 nan 4.350 nan 0.000 0.193 66 E C 2.501 179.123 176.600 0.037 0.000 0.989 66 E CA 3.530 59.951 56.400 0.034 0.000 0.800 66 E CB 0.035 29.748 29.700 0.022 0.000 0.746 66 E HN -0.118 8.266 8.360 0.041 0.000 0.452 67 V N -1.808 118.136 119.914 0.048 0.000 2.379 67 V HA -0.259 nan 4.120 nan 0.000 0.245 67 V C 2.062 178.143 176.094 -0.020 0.000 1.044 67 V CA 4.269 66.586 62.300 0.029 0.000 1.036 67 V CB -1.048 30.813 31.823 0.064 0.000 0.664 67 V HN 0.588 8.815 8.190 0.062 0.000 0.453 68 G N -1.354 107.502 108.800 0.092 0.000 2.450 68 G HA2 -0.367 nan 3.960 nan 0.000 0.220 68 G HA3 -0.367 nan 3.960 nan 0.000 0.220 68 G C 1.430 176.360 174.900 0.050 0.000 1.130 68 G CA 2.204 47.388 45.100 0.141 0.000 0.760 68 G HN -0.065 8.194 8.290 0.137 0.113 0.557 69 K N 1.801 122.221 120.400 0.033 0.000 2.005 69 K HA -0.134 nan 4.320 nan 0.000 0.206 69 K C 2.786 179.388 176.600 0.003 0.000 1.044 69 K CA 1.649 57.948 56.287 0.020 0.000 0.942 69 K CB -0.350 32.164 32.500 0.024 0.000 0.727 69 K HN -0.173 8.007 8.250 0.043 0.095 0.439 70 L N -0.065 121.166 121.223 0.014 0.000 2.089 70 L HA -0.332 nan 4.340 nan 0.000 0.213 70 L C 1.060 177.923 176.870 -0.012 0.000 1.079 70 L CA 2.817 57.682 54.840 0.043 0.000 0.758 70 L CB 0.031 42.156 42.059 0.110 0.000 0.891 70 L HN -0.053 8.190 8.230 0.022 0.000 0.433 71 L N -7.815 113.344 121.223 -0.106 0.000 2.470 71 L HA 0.092 nan 4.340 nan 0.000 0.219 71 L C 0.977 177.755 176.870 -0.153 0.000 1.071 71 L CA -0.133 54.585 54.840 -0.203 0.000 0.850 71 L CB 1.015 42.886 42.059 -0.313 0.000 1.040 71 L HN -0.498 7.641 8.230 -0.122 0.018 0.475 72 G N 0.088 108.835 108.800 -0.089 0.000 2.622 72 G HA2 -0.557 nan 3.960 nan 0.000 0.307 72 G HA3 -0.557 nan 3.960 nan 0.000 0.307 72 G C -1.058 173.836 174.900 -0.011 0.000 1.226 72 G CA 1.384 46.465 45.100 -0.032 0.000 0.997 72 G HN -0.608 7.633 8.290 -0.081 0.000 0.551 73 D N 2.436 122.822 120.400 -0.023 0.000 2.348 73 D HA -0.201 nan 4.640 nan 0.000 0.216 73 D C 0.187 176.463 176.300 -0.041 0.000 0.970 73 D CA 1.162 55.151 54.000 -0.017 0.000 0.889 73 D CB -0.670 40.115 40.800 -0.025 0.000 0.912 73 D HN 0.203 8.554 8.370 -0.031 0.000 0.524 74 Q N 0.597 120.343 119.800 -0.090 0.000 2.373 74 Q HA -0.008 nan 4.340 nan 0.000 0.255 74 Q C -0.580 175.362 176.000 -0.098 0.000 0.980 74 Q CA 0.119 55.845 55.803 -0.128 0.000 0.882 74 Q CB 1.009 29.608 28.738 -0.232 0.000 1.249 74 Q HN -0.329 7.730 8.270 -0.108 0.147 0.438 75 K N -0.195 120.157 120.400 -0.081 0.000 2.123 75 K HA 0.695 nan 4.320 nan 0.000 0.259 75 K C -0.414 176.152 176.600 -0.056 0.000 0.960 75 K CA -1.657 54.609 56.287 -0.034 0.000 0.872 75 K CB 1.235 33.724 32.500 -0.018 0.000 1.079 75 K HN -0.099 8.094 8.250 -0.094 0.000 0.440 76 V N -2.632 117.281 119.914 -0.003 0.000 2.612 76 V HA 0.495 nan 4.120 nan 0.000 0.301 76 V C 0.173 176.284 176.094 0.028 0.000 1.046 76 V CA -2.714 59.600 62.300 0.024 0.000 0.946 76 V CB 1.938 33.829 31.823 0.113 0.000 1.003 76 V HN 0.645 8.858 8.190 0.038 0.000 0.459 77 D N 3.983 124.389 120.400 0.011 0.000 2.144 77 D HA -0.121 nan 4.640 nan 0.000 0.200 77 D C -0.547 175.782 176.300 0.048 0.000 0.978 77 D CA 4.450 58.444 54.000 -0.011 0.000 0.833 77 D CB 1.053 41.791 40.800 -0.102 0.000 0.961 77 D HN 0.060 8.437 8.370 0.012 0.000 0.470 78 A N -4.574 118.307 122.820 0.101 0.000 2.549 78 A HA 0.684 nan 4.320 nan 0.000 0.297 78 A C -2.726 174.954 177.584 0.159 0.000 1.061 78 A CA -0.594 51.527 52.037 0.139 0.000 0.690 78 A CB 3.648 22.754 19.000 0.177 0.000 1.287 78 A HN -0.636 7.583 8.150 0.115 0.000 0.402 79 I N 0.925 121.579 120.570 0.141 0.000 2.428 79 I HA 0.486 nan 4.170 nan 0.000 0.279 79 I C -1.352 174.828 176.117 0.105 0.000 1.040 79 I CA -0.919 60.467 61.300 0.143 0.000 1.171 79 I CB 0.733 38.821 38.000 0.146 0.000 1.312 79 I HN 0.380 8.667 8.210 0.129 0.000 0.470 80 L N 5.917 127.176 121.223 0.061 0.000 2.281 80 L HA 0.361 nan 4.340 nan 0.000 0.285 80 L C -1.698 175.185 176.870 0.021 0.000 1.074 80 L CA -1.000 53.800 54.840 -0.067 0.000 0.817 80 L CB -0.051 41.838 42.059 -0.283 0.000 1.168 80 L HN 0.765 9.050 8.230 0.091 0.000 0.434 81 C N 7.879 127.201 119.300 0.037 0.000 2.206 81 C HA 0.364 nan 4.460 nan 0.000 0.324 81 C C -0.257 174.776 174.990 0.072 0.000 1.120 81 C CA -1.052 58.015 59.018 0.082 0.000 1.546 81 C CB -1.504 26.255 27.740 0.032 0.000 2.023 81 C HN 0.090 8.334 8.230 0.023 0.000 0.448 82 V N 1.794 121.759 119.914 0.085 0.000 3.427 82 V HA 0.435 nan 4.120 nan 0.000 0.305 82 V C 0.158 176.318 176.094 0.109 0.000 1.412 82 V CA -1.279 61.078 62.300 0.095 0.000 1.086 82 V CB -0.543 31.323 31.823 0.070 0.000 0.964 82 V HN 0.193 8.446 8.190 0.105 0.000 0.439 83 A N 1.565 124.465 122.820 0.133 0.000 2.531 83 A HA 0.008 nan 4.320 nan 0.000 0.236 83 A C -0.374 177.272 177.584 0.103 0.000 1.062 83 A CA 1.310 53.431 52.037 0.139 0.000 0.760 83 A CB 0.535 19.658 19.000 0.205 0.000 0.995 83 A HN -0.540 7.706 8.150 0.161 0.000 0.501 84 G N 1.028 109.890 108.800 0.103 0.000 2.593 84 G HA2 0.002 nan 3.960 nan 0.000 0.103 84 G HA3 0.002 nan 3.960 nan 0.000 0.103 84 G C -2.055 172.917 174.900 0.121 0.000 1.103 84 G CA 0.127 45.288 45.100 0.103 0.000 1.109 84 G HN -0.000 8.354 8.290 0.107 0.000 0.516 85 G N -1.356 107.551 108.800 0.178 0.000 2.347 85 G HA2 -0.185 nan 3.960 nan 0.000 0.341 85 G HA3 -0.185 nan 3.960 nan 0.000 0.341 85 G C -2.723 172.375 174.900 0.330 0.000 1.287 85 G CA -0.268 44.948 45.100 0.193 0.000 0.984 85 G HN -0.096 8.328 8.290 0.224 0.000 0.526 86 W N -0.462 120.874 121.300 0.060 0.000 3.296 86 W HA 0.259 nan 4.660 nan 0.000 0.314 86 W C -2.360 174.137 176.519 -0.036 0.000 1.238 86 W CA -0.189 57.171 57.345 0.026 0.000 1.193 86 W CB 2.453 31.831 29.460 -0.137 0.000 1.383 86 W HN -0.110 8.237 8.180 0.278 0.000 0.545 87 A N 5.061 127.514 122.820 -0.612 0.000 2.574 87 A HA 0.385 nan 4.320 nan 0.000 0.297 87 A C -2.627 174.042 177.584 -1.525 0.000 1.062 87 A CA -0.356 51.205 52.037 -0.793 0.000 0.686 87 A CB 2.843 21.620 19.000 -0.372 0.000 1.285 87 A HN 0.329 7.947 8.150 -0.885 0.000 0.403 88 G N -2.073 105.979 108.800 -1.248 0.000 2.641 88 G HA2 0.626 nan 3.960 nan 0.000 0.239 88 G HA3 0.626 nan 3.960 nan 0.000 0.239 88 G C -0.740 173.920 174.900 -0.400 0.000 1.402 88 G CA -1.349 43.236 45.100 -0.858 0.000 1.046 88 G HN 0.184 8.026 8.290 -0.747 0.000 0.565 89 G N -2.854 105.810 108.800 -0.227 0.000 2.906 89 G HA2 -0.201 nan 3.960 nan 0.000 0.686 89 G HA3 -0.201 nan 3.960 nan 0.000 0.686 89 G C -2.751 172.073 174.900 -0.127 0.000 1.170 89 G CA -0.860 44.145 45.100 -0.159 0.000 0.775 89 G HN -0.271 7.912 8.290 -0.178 0.000 0.630 90 N N -0.359 118.285 118.700 -0.093 0.000 2.495 90 N HA 0.376 nan 4.740 nan 0.000 0.294 90 N C 0.852 176.309 175.510 -0.088 0.000 1.276 90 N CA -1.589 51.419 53.050 -0.070 0.000 0.973 90 N CB 1.248 39.708 38.487 -0.045 0.000 1.143 90 N HN 0.061 8.390 8.380 -0.086 0.000 0.589 91 A N -0.869 121.913 122.820 -0.063 0.000 2.019 91 A HA -0.183 nan 4.320 nan 0.000 0.219 91 A C 1.096 178.618 177.584 -0.104 0.000 1.164 91 A CA 2.779 54.774 52.037 -0.069 0.000 0.644 91 A CB -0.651 18.335 19.000 -0.024 0.000 0.805 91 A HN 0.633 8.759 8.150 -0.041 0.000 0.449 92 K N -3.164 117.184 120.400 -0.088 0.000 2.432 92 K HA -0.094 nan 4.320 nan 0.000 0.196 92 K C 0.407 176.930 176.600 -0.127 0.000 1.038 92 K CA 0.193 56.425 56.287 -0.091 0.000 0.986 92 K CB -0.087 32.378 32.500 -0.059 0.000 0.782 92 K HN -0.430 7.780 8.250 -0.066 0.000 0.485 93 S N 0.770 116.379 115.700 -0.151 0.000 2.537 93 S HA -0.046 nan 4.470 nan 0.000 0.286 93 S C 0.915 175.387 174.600 -0.214 0.000 1.299 93 S CA -0.094 58.009 58.200 -0.161 0.000 1.067 93 S CB 0.498 63.601 63.200 -0.162 0.000 0.864 93 S HN -0.595 7.448 8.310 -0.152 0.176 0.494 94 K N 7.295 127.600 120.400 -0.159 0.000 2.362 94 K HA -0.160 nan 4.320 nan 0.000 0.200 94 K C 0.794 177.295 176.600 -0.164 0.000 1.046 94 K CA 2.078 58.272 56.287 -0.155 0.000 0.952 94 K CB -0.374 32.074 32.500 -0.087 0.000 0.753 94 K HN 0.613 8.791 8.250 -0.120 0.000 0.466 95 S N -1.427 114.177 115.700 -0.159 0.000 2.548 95 S HA 0.037 nan 4.470 nan 0.000 0.215 95 S C 0.683 175.161 174.600 -0.203 0.000 0.976 95 S CA 1.028 59.139 58.200 -0.148 0.000 0.908 95 S CB 1.141 64.268 63.200 -0.122 0.000 0.781 95 S HN -0.118 8.067 8.310 -0.149 0.035 0.519 96 L N 2.965 124.014 121.223 -0.289 0.000 1.997 96 L HA -0.414 nan 4.340 nan 0.000 0.227 96 L C 0.785 177.480 176.870 -0.291 0.000 1.087 96 L CA 3.804 58.431 54.840 -0.355 0.000 0.797 96 L CB -0.326 41.408 42.059 -0.542 0.000 0.902 96 L HN -0.305 7.576 8.230 -0.285 0.178 0.441 97 F N -5.272 114.599 119.950 -0.131 0.000 2.333 97 F HA -0.319 nan 4.527 nan 0.000 0.300 97 F C 2.282 177.964 175.800 -0.197 0.000 1.083 97 F CA 2.602 60.510 58.000 -0.154 0.000 1.395 97 F CB -1.120 37.833 39.000 -0.079 0.000 1.056 97 F HN 0.027 7.959 8.300 -0.613 0.000 0.529 98 K N 0.056 120.436 120.400 -0.033 0.000 2.044 98 K HA -0.346 nan 4.320 nan 0.000 0.204 98 K C 2.075 178.567 176.600 -0.181 0.000 1.049 98 K CA 3.477 59.712 56.287 -0.087 0.000 0.945 98 K CB -0.345 32.110 32.500 -0.076 0.000 0.724 98 K HN -0.377 7.808 8.250 -0.053 0.034 0.440 99 N N 0.321 118.893 118.700 -0.212 0.000 2.084 99 N HA -0.291 nan 4.740 nan 0.000 0.190 99 N C 2.127 177.403 175.510 -0.390 0.000 1.030 99 N CA 3.169 56.059 53.050 -0.267 0.000 0.849 99 N CB 0.197 38.523 38.487 -0.268 0.000 1.012 99 N HN -0.186 8.079 8.380 -0.191 0.000 0.423 100 C N -0.233 118.774 119.300 -0.488 0.000 2.413 100 C HA -0.396 nan 4.460 nan 0.000 0.276 100 C C 1.516 175.785 174.990 -1.201 0.000 1.236 100 C CA 4.751 63.212 59.018 -0.928 0.000 1.735 100 C CB -1.727 25.452 27.740 -0.935 0.000 2.031 100 C HN 0.487 8.495 8.230 -0.371 0.000 0.474 101 D N -0.127 119.838 120.400 -0.725 0.000 2.104 101 D HA -0.251 nan 4.640 nan 0.000 0.194 101 D C 2.026 178.106 176.300 -0.368 0.000 0.994 101 D CA 3.265 56.994 54.000 -0.452 0.000 0.830 101 D CB -0.071 40.602 40.800 -0.211 0.000 0.959 101 D HN -0.640 7.428 8.370 -0.503 0.000 0.452 102 L N -0.163 120.870 121.223 -0.317 0.000 2.012 102 L HA -0.350 nan 4.340 nan 0.000 0.210 102 L C 1.775 178.504 176.870 -0.235 0.000 1.073 102 L CA 3.235 57.925 54.840 -0.249 0.000 0.748 102 L CB -0.072 41.880 42.059 -0.179 0.000 0.891 102 L HN -0.361 7.691 8.230 -0.297 0.000 0.431 103 M N -1.764 117.674 119.600 -0.269 0.000 2.132 103 M HA -0.336 nan 4.480 nan 0.000 0.263 103 M C 2.517 178.795 176.300 -0.036 0.000 1.065 103 M CA 3.111 58.320 55.300 -0.152 0.000 1.122 103 M CB -1.052 31.445 32.600 -0.172 0.000 1.365 103 M HN -0.015 8.054 8.290 -0.369 0.000 0.411 104 W N -2.553 118.653 121.300 -0.155 0.000 2.425 104 W HA -0.296 nan 4.660 nan 0.000 0.277 104 W C 2.095 178.408 176.519 -0.344 0.000 1.231 104 W CA 1.550 58.801 57.345 -0.156 0.000 1.248 104 W CB -1.861 27.545 29.460 -0.090 0.000 1.117 104 W HN 0.146 8.083 8.180 -0.404 0.000 0.568 105 K N -0.487 119.664 120.400 -0.415 0.000 2.044 105 K HA -0.331 nan 4.320 nan 0.000 0.204 105 K C 2.559 179.010 176.600 -0.248 0.000 1.049 105 K CA 3.575 59.355 56.287 -0.846 0.000 0.945 105 K CB -0.137 31.865 32.500 -0.831 0.000 0.724 105 K HN -0.454 7.509 8.250 -0.325 0.092 0.440 106 Q N -1.651 118.077 119.800 -0.121 0.000 2.119 106 Q HA -0.266 nan 4.340 nan 0.000 0.201 106 Q C 2.713 178.740 176.000 0.044 0.000 0.972 106 Q CA 3.137 58.940 55.803 -0.000 0.000 0.847 106 Q CB 0.381 29.125 28.738 0.010 0.000 0.903 106 Q HN 0.186 8.363 8.270 -0.156 0.000 0.433 107 S N -1.728 113.996 115.700 0.041 0.000 2.564 107 S HA 0.108 nan 4.470 nan 0.000 0.231 107 S C 1.368 176.013 174.600 0.075 0.000 1.067 107 S CA 3.026 61.252 58.200 0.043 0.000 0.908 107 S CB 1.370 64.569 63.200 -0.003 0.000 0.809 107 S HN 0.291 8.616 8.310 0.025 0.000 0.491 108 I N 2.462 123.113 120.570 0.136 0.000 2.480 108 I HA -0.243 nan 4.170 nan 0.000 0.251 108 I C 1.165 177.459 176.117 0.296 0.000 1.124 108 I CA 3.833 65.224 61.300 0.153 0.000 1.444 108 I CB -0.003 38.067 38.000 0.116 0.000 1.098 108 I HN -0.466 7.723 8.210 0.149 0.110 0.428 109 W N -0.707 120.633 121.300 0.066 0.000 2.354 109 W HA -0.333 nan 4.660 nan 0.000 0.315 109 W C 2.268 178.885 176.519 0.163 0.000 1.206 109 W CA 3.562 61.055 57.345 0.247 0.000 1.290 109 W CB -1.359 28.286 29.460 0.309 0.000 1.152 109 W HN -0.027 8.495 8.180 0.570 0.000 0.489 110 T N -3.327 111.369 114.554 0.236 0.000 2.788 110 T HA -0.354 nan 4.350 nan 0.000 0.268 110 T C 2.182 176.704 174.700 -0.297 0.000 1.044 110 T CA 3.950 65.926 62.100 -0.207 0.000 1.139 110 T CB -0.951 67.796 68.868 -0.201 0.000 0.867 110 T HN -0.323 8.087 8.240 0.283 0.000 0.454 111 S N 2.279 117.930 115.700 -0.081 0.000 2.383 111 S HA -0.262 nan 4.470 nan 0.000 0.227 111 S C 2.023 176.626 174.600 0.004 0.000 1.026 111 S CA 4.409 62.582 58.200 -0.045 0.000 0.981 111 S CB -0.206 62.993 63.200 -0.002 0.000 0.818 111 S HN -0.464 7.839 8.310 -0.011 0.000 0.472 112 T N 5.552 120.146 114.554 0.068 0.000 2.812 112 T HA -0.165 nan 4.350 nan 0.000 0.264 112 T C 1.917 176.704 174.700 0.144 0.000 1.042 112 T CA 4.497 66.669 62.100 0.119 0.000 1.140 112 T CB -0.418 68.557 68.868 0.179 0.000 0.870 112 T HN -0.312 7.983 8.240 0.092 0.000 0.445 113 I N 0.970 121.619 120.570 0.131 0.000 2.286 113 I HA -0.579 nan 4.170 nan 0.000 0.248 113 I C 1.444 177.636 176.117 0.126 0.000 1.115 113 I CA 4.215 65.593 61.300 0.130 0.000 1.392 113 I CB -0.451 37.649 38.000 0.167 0.000 1.065 113 I HN 0.271 8.580 8.210 0.165 0.000 0.418 114 S N 0.339 116.032 115.700 -0.012 0.000 2.382 114 S HA -0.365 nan 4.470 nan 0.000 0.228 114 S C 2.042 176.689 174.600 0.079 0.000 1.027 114 S CA 4.207 62.437 58.200 0.050 0.000 0.991 114 S CB -0.499 62.679 63.200 -0.036 0.000 0.823 114 S HN -0.092 8.114 8.310 -0.173 0.000 0.469 115 S N 3.494 119.233 115.700 0.066 0.000 2.359 115 S HA -0.448 nan 4.470 nan 0.000 0.222 115 S C 1.797 176.442 174.600 0.074 0.000 1.038 115 S CA 3.758 62.000 58.200 0.069 0.000 1.051 115 S CB 0.042 63.285 63.200 0.072 0.000 0.944 115 S HN -0.149 8.188 8.310 0.044 0.000 0.433 116 H N 2.278 121.368 119.070 0.033 0.000 2.387 116 H HA -0.241 nan 4.556 nan 0.000 0.299 116 H C 2.238 177.573 175.328 0.012 0.000 1.099 116 H CA 3.319 59.377 56.048 0.017 0.000 1.315 116 H CB 0.089 29.861 29.762 0.016 0.000 1.380 116 H HN -0.693 7.713 8.280 0.211 0.000 0.513 117 L N -2.233 118.966 121.223 -0.040 0.000 2.072 117 L HA -0.400 nan 4.340 nan 0.000 0.205 117 L C 1.829 178.670 176.870 -0.047 0.000 1.079 117 L CA 2.606 57.435 54.840 -0.019 0.000 0.752 117 L CB -0.514 41.677 42.059 0.219 0.000 0.906 117 L HN -0.383 7.913 8.230 0.110 0.000 0.436 118 A N -1.584 121.242 122.820 0.010 0.000 1.917 118 A HA -0.432 nan 4.320 nan 0.000 0.219 118 A C 2.272 179.825 177.584 -0.052 0.000 1.182 118 A CA 3.428 55.472 52.037 0.012 0.000 0.633 118 A CB -0.984 18.033 19.000 0.029 0.000 0.819 118 A HN -0.181 7.995 8.150 0.042 0.000 0.448 119 T N -5.375 109.113 114.554 -0.110 0.000 2.849 119 T HA -0.273 nan 4.350 nan 0.000 0.270 119 T C 1.797 176.383 174.700 -0.190 0.000 1.066 119 T CA 3.070 65.090 62.100 -0.133 0.000 1.130 119 T CB -0.437 68.348 68.868 -0.139 0.000 0.864 119 T HN -0.295 7.879 8.240 -0.111 0.000 0.481 120 K N -1.999 118.213 120.400 -0.314 0.000 2.348 120 K HA 0.055 nan 4.320 nan 0.000 0.194 120 K C 1.926 178.290 176.600 -0.392 0.000 1.052 120 K CA 1.724 57.756 56.287 -0.425 0.000 1.004 120 K CB 0.911 32.974 32.500 -0.729 0.000 0.873 120 K HN -0.426 7.488 8.250 -0.359 0.121 0.523 121 H N -4.018 115.022 119.070 -0.049 0.000 3.535 121 H HA 0.234 nan 4.556 nan 0.000 0.260 121 H C -1.847 173.476 175.328 -0.009 0.000 1.173 121 H CA -1.117 54.918 56.048 -0.022 0.000 1.168 121 H CB 2.592 32.355 29.762 0.002 0.000 1.568 121 H HN 0.142 8.362 8.280 -0.100 0.000 0.602 122 L N 1.082 122.359 121.223 0.090 0.000 2.290 122 L HA 0.147 nan 4.340 nan 0.000 0.284 122 L C -1.271 175.616 176.870 0.029 0.000 1.078 122 L CA -1.275 53.602 54.840 0.062 0.000 0.815 122 L CB 0.586 42.675 42.059 0.050 0.000 1.162 122 L HN -0.497 7.668 8.230 0.044 0.091 0.435 123 K N 6.572 126.984 120.400 0.020 0.000 2.485 123 K HA -0.221 nan 4.320 nan 0.000 0.277 123 K C 0.024 176.621 176.600 -0.005 0.000 0.990 123 K CA 0.811 57.096 56.287 -0.002 0.000 0.994 123 K CB 1.005 33.494 32.500 -0.018 0.000 0.906 123 K HN 0.539 8.702 8.250 0.028 0.104 0.488 124 E N 3.240 123.433 120.200 -0.012 0.000 2.465 124 E HA -0.443 nan 4.350 nan 0.000 0.260 124 E C 0.363 176.956 176.600 -0.012 0.000 0.980 124 E CA 2.177 58.569 56.400 -0.013 0.000 0.927 124 E CB -0.147 29.544 29.700 -0.016 0.000 0.934 124 E HN 0.281 8.632 8.360 -0.015 0.000 0.459 125 G N 4.205 112.999 108.800 -0.009 0.000 2.217 125 G HA2 -0.367 nan 3.960 nan 0.000 0.246 125 G HA3 -0.367 nan 3.960 nan 0.000 0.246 125 G C -0.189 174.712 174.900 0.001 0.000 0.990 125 G CA -0.111 44.985 45.100 -0.008 0.000 0.627 125 G HN 0.539 8.776 8.290 -0.008 0.048 0.522 126 G N -0.377 108.428 108.800 0.008 0.000 2.653 126 G HA2 0.475 nan 3.960 nan 0.000 0.265 126 G HA3 0.475 nan 3.960 nan 0.000 0.265 126 G C -2.420 172.508 174.900 0.047 0.000 1.237 126 G CA -0.926 44.190 45.100 0.027 0.000 0.946 126 G HN -0.159 8.063 8.290 0.005 0.071 0.522 127 L N -1.538 119.733 121.223 0.079 0.000 2.334 127 L HA 1.009 nan 4.340 nan 0.000 0.276 127 L C -2.260 174.680 176.870 0.116 0.000 1.014 127 L CA -1.196 53.714 54.840 0.115 0.000 0.815 127 L CB 3.441 45.612 42.059 0.187 0.000 1.268 127 L HN -0.141 8.137 8.230 0.080 0.000 0.428 128 L N 6.380 127.671 121.223 0.113 0.000 2.409 128 L HA 0.768 nan 4.340 nan 0.000 0.272 128 L C -2.675 174.280 176.870 0.141 0.000 0.980 128 L CA -1.045 53.861 54.840 0.110 0.000 0.826 128 L CB 4.207 46.312 42.059 0.078 0.000 1.268 128 L HN 0.949 9.240 8.230 0.101 0.000 0.407 129 T N 3.777 118.424 114.554 0.156 0.000 2.797 129 T HA 0.722 nan 4.350 nan 0.000 0.279 129 T C -0.977 173.816 174.700 0.154 0.000 0.991 129 T CA -2.358 59.877 62.100 0.225 0.000 0.979 129 T CB 1.319 70.407 68.868 0.366 0.000 0.943 129 T HN 0.294 8.604 8.240 0.116 0.000 0.444 130 L N 3.629 124.945 121.223 0.153 0.000 2.344 130 L HA 0.491 nan 4.340 nan 0.000 0.272 130 L C -1.041 175.918 176.870 0.149 0.000 1.035 130 L CA -1.528 53.380 54.840 0.115 0.000 0.807 130 L CB 2.754 44.862 42.059 0.082 0.000 1.237 130 L HN 0.618 8.948 8.230 0.167 0.000 0.442 131 A N 0.402 123.294 122.820 0.120 0.000 2.269 131 A HA 0.469 nan 4.320 nan 0.000 0.302 131 A C -0.621 177.039 177.584 0.127 0.000 1.266 131 A CA -0.741 51.377 52.037 0.136 0.000 0.894 131 A CB 0.330 19.397 19.000 0.111 0.000 1.147 131 A HN 0.385 8.586 8.150 0.085 0.000 0.537 132 G N 2.007 110.914 108.800 0.179 0.000 3.217 132 G HA2 0.291 nan 3.960 nan 0.000 0.213 132 G HA3 0.291 nan 3.960 nan 0.000 0.213 132 G C -2.307 172.726 174.900 0.222 0.000 1.294 132 G CA -1.159 44.090 45.100 0.249 0.000 0.987 132 G HN 0.292 8.696 8.290 0.190 0.000 0.584 133 A N -2.833 120.187 122.820 0.332 0.000 2.517 133 A HA 0.494 nan 4.320 nan 0.000 0.297 133 A C -1.043 176.722 177.584 0.301 0.000 1.050 133 A CA -0.203 51.990 52.037 0.260 0.000 0.694 133 A CB 2.316 21.452 19.000 0.227 0.000 1.277 133 A HN -0.360 8.139 8.150 0.582 0.000 0.400 134 K N 3.953 124.481 120.400 0.214 0.000 2.103 134 K HA -0.338 nan 4.320 nan 0.000 0.207 134 K C 1.790 178.502 176.600 0.187 0.000 1.048 134 K CA 3.363 59.752 56.287 0.170 0.000 0.930 134 K CB 0.043 32.611 32.500 0.112 0.000 0.716 134 K HN 0.054 8.415 8.250 0.185 0.000 0.444 135 A N -1.477 121.466 122.820 0.205 0.000 1.917 135 A HA -0.230 nan 4.320 nan 0.000 0.219 135 A C 1.715 179.415 177.584 0.194 0.000 1.182 135 A CA 2.672 54.830 52.037 0.201 0.000 0.633 135 A CB -0.947 18.215 19.000 0.268 0.000 0.819 135 A HN 0.383 8.650 8.150 0.218 0.014 0.448 136 A N -3.162 119.784 122.820 0.209 0.000 2.276 136 A HA -0.055 nan 4.320 nan 0.000 0.212 136 A C 0.693 178.390 177.584 0.189 0.000 1.230 136 A CA 1.189 53.311 52.037 0.142 0.000 0.844 136 A CB -1.044 17.954 19.000 -0.003 0.000 0.860 136 A HN -0.274 7.992 8.150 0.239 0.028 0.486 137 L N -2.165 119.197 121.223 0.231 0.000 2.418 137 L HA -0.080 nan 4.340 nan 0.000 0.218 137 L C 0.346 177.294 176.870 0.130 0.000 1.125 137 L CA 1.049 56.019 54.840 0.216 0.000 0.835 137 L CB 0.350 42.513 42.059 0.173 0.000 0.953 137 L HN -0.205 7.981 8.230 0.218 0.175 0.454 138 D N -1.829 118.637 120.400 0.111 0.000 2.666 138 D HA 0.216 nan 4.640 nan 0.000 0.252 138 D C -0.371 175.975 176.300 0.076 0.000 1.143 138 D CA -0.868 53.179 54.000 0.078 0.000 1.096 138 D CB 1.928 42.769 40.800 0.069 0.000 1.260 138 D HN -0.796 7.614 8.370 0.126 0.036 0.633 139 G N -0.926 107.910 108.800 0.060 0.000 2.403 139 G HA2 -0.021 nan 3.960 nan 0.000 0.259 139 G HA3 -0.021 nan 3.960 nan 0.000 0.259 139 G C -0.012 174.930 174.900 0.071 0.000 1.244 139 G CA 0.091 45.226 45.100 0.059 0.000 0.849 139 G HN 0.103 8.424 8.290 0.052 0.000 0.532 140 T N 0.628 115.230 114.554 0.079 0.000 3.400 140 T HA 0.511 nan 4.350 nan 0.000 0.362 140 T C 0.334 175.070 174.700 0.061 0.000 1.823 140 T CA -3.367 58.787 62.100 0.089 0.000 1.374 140 T CB -0.488 68.461 68.868 0.134 0.000 1.130 140 T HN 0.166 8.455 8.240 0.081 0.000 0.744 141 P HA -0.031 nan 4.420 nan 0.000 0.223 141 P C 0.183 177.491 177.300 0.013 0.000 1.151 141 P CA 1.391 64.507 63.100 0.026 0.000 0.787 141 P CB 0.075 31.789 31.700 0.024 0.000 0.788 142 G N -5.292 103.520 108.800 0.021 0.000 3.042 142 G HA2 0.045 nan 3.960 nan 0.000 0.212 142 G HA3 0.045 nan 3.960 nan 0.000 0.212 142 G C -1.616 173.268 174.900 -0.027 0.000 1.166 142 G CA -0.757 44.348 45.100 0.009 0.000 0.767 142 G HN 0.159 8.458 8.290 0.037 0.013 0.546 143 M N -3.841 115.738 119.600 -0.036 0.000 2.483 143 M HA 0.388 nan 4.480 nan 0.000 0.251 143 M C -0.897 175.383 176.300 -0.035 0.000 1.157 143 M CA -0.231 54.996 55.300 -0.122 0.000 0.837 143 M CB -0.280 32.204 32.600 -0.193 0.000 2.535 143 M HN -0.313 7.916 8.290 0.002 0.062 0.374 144 I N 3.554 124.098 120.570 -0.044 0.000 2.142 144 I HA -0.434 nan 4.170 nan 0.000 0.240 144 I C 1.595 177.738 176.117 0.043 0.000 1.078 144 I CA 4.703 66.010 61.300 0.010 0.000 1.343 144 I CB -0.785 37.213 38.000 -0.004 0.000 1.046 144 I HN 0.219 8.380 8.210 -0.081 0.000 0.405 145 G N -1.441 107.336 108.800 -0.038 0.000 2.440 145 G HA2 -0.419 nan 3.960 nan 0.000 0.218 145 G HA3 -0.419 nan 3.960 nan 0.000 0.218 145 G C 1.012 175.937 174.900 0.042 0.000 1.154 145 G CA 2.272 47.335 45.100 -0.061 0.000 0.767 145 G HN 0.202 8.425 8.290 -0.112 0.000 0.552 146 Y N 2.958 123.177 120.300 -0.135 0.000 2.092 146 Y HA -0.402 nan 4.550 nan 0.000 0.282 146 Y C 1.516 177.413 175.900 -0.004 0.000 1.126 146 Y CA 2.922 60.966 58.100 -0.095 0.000 1.111 146 Y CB -0.152 38.191 38.460 -0.195 0.000 0.987 146 Y HN -0.331 7.954 8.280 0.010 0.000 0.489 147 G N -3.228 105.670 108.800 0.164 0.000 2.462 147 G HA2 -0.428 nan 3.960 nan 0.000 0.220 147 G HA3 -0.428 nan 3.960 nan 0.000 0.220 147 G C 1.272 176.179 174.900 0.012 0.000 1.121 147 G CA 2.230 47.376 45.100 0.076 0.000 0.758 147 G HN -0.189 8.244 8.290 0.238 0.000 0.559 148 M N 0.477 120.119 119.600 0.070 0.000 2.476 148 M HA -0.110 nan 4.480 nan 0.000 0.262 148 M C 1.500 177.835 176.300 0.058 0.000 1.111 148 M CA 2.765 58.118 55.300 0.089 0.000 1.127 148 M CB 0.139 32.870 32.600 0.218 0.000 1.376 148 M HN -0.477 7.769 8.290 0.111 0.111 0.465 149 A N 1.356 124.235 122.820 0.098 0.000 1.843 149 A HA -0.218 nan 4.320 nan 0.000 0.213 149 A C 1.760 179.274 177.584 -0.115 0.000 1.202 149 A CA 3.424 55.498 52.037 0.060 0.000 0.607 149 A CB -0.694 18.378 19.000 0.119 0.000 0.847 149 A HN 0.188 8.419 8.150 0.135 0.000 0.445 150 K N -1.895 118.348 120.400 -0.262 0.000 1.991 150 K HA -0.300 nan 4.320 nan 0.000 0.212 150 K C 2.600 178.900 176.600 -0.500 0.000 1.049 150 K CA 2.165 58.230 56.287 -0.369 0.000 0.932 150 K CB -0.727 31.493 32.500 -0.467 0.000 0.717 150 K HN 0.092 8.154 8.250 -0.314 0.000 0.441 151 G N -1.467 107.066 108.800 -0.444 0.000 2.679 151 G HA2 -0.417 nan 3.960 nan 0.000 0.222 151 G HA3 -0.417 nan 3.960 nan 0.000 0.222 151 G C 0.996 175.848 174.900 -0.079 0.000 1.164 151 G CA 2.393 47.366 45.100 -0.211 0.000 0.769 151 G HN -0.483 7.614 8.290 -0.322 0.000 0.610 152 A N 0.926 123.698 122.820 -0.081 0.000 1.883 152 A HA -0.253 nan 4.320 nan 0.000 0.217 152 A C 2.107 179.649 177.584 -0.070 0.000 1.186 152 A CA 3.096 55.095 52.037 -0.063 0.000 0.624 152 A CB -0.708 18.236 19.000 -0.093 0.000 0.822 152 A HN -0.488 7.610 8.150 -0.087 0.000 0.444 153 V N -0.716 119.148 119.914 -0.083 0.000 2.332 153 V HA -0.536 nan 4.120 nan 0.000 0.248 153 V C 2.278 178.393 176.094 0.034 0.000 1.055 153 V CA 4.731 67.014 62.300 -0.027 0.000 1.038 153 V CB -1.264 30.550 31.823 -0.015 0.000 0.651 153 V HN -0.337 7.728 8.190 -0.112 0.057 0.450 154 H N -1.212 117.810 119.070 -0.081 0.000 2.352 154 H HA -0.285 nan 4.556 nan 0.000 0.299 154 H C 2.528 177.576 175.328 -0.467 0.000 1.097 154 H CA 1.930 57.878 56.048 -0.166 0.000 1.311 154 H CB -0.939 28.809 29.762 -0.023 0.000 1.377 154 H HN 0.129 8.353 8.280 -0.094 0.000 0.504 155 Q N -0.815 118.767 119.800 -0.363 0.000 2.119 155 Q HA -0.266 nan 4.340 nan 0.000 0.201 155 Q C 2.458 178.283 176.000 -0.292 0.000 0.972 155 Q CA 2.530 57.992 55.803 -0.568 0.000 0.847 155 Q CB -0.060 28.610 28.738 -0.113 0.000 0.903 155 Q HN -0.560 7.642 8.270 -0.114 0.000 0.433 156 L N 0.218 121.350 121.223 -0.152 0.000 1.970 156 L HA -0.333 nan 4.340 nan 0.000 0.212 156 L C 1.585 178.398 176.870 -0.095 0.000 1.071 156 L CA 3.284 58.071 54.840 -0.089 0.000 0.751 156 L CB -0.565 41.466 42.059 -0.046 0.000 0.889 156 L HN -0.020 8.137 8.230 -0.121 0.000 0.432 157 C N -1.345 117.899 119.300 -0.093 0.000 2.385 157 C HA -0.580 nan 4.460 nan 0.000 0.275 157 C C 2.052 176.980 174.990 -0.102 0.000 1.199 157 C CA 3.970 62.941 59.018 -0.078 0.000 1.782 157 C CB -2.009 25.689 27.740 -0.070 0.000 2.068 157 C HN -0.073 8.109 8.230 -0.081 0.000 0.471 158 Q N -1.265 118.429 119.800 -0.177 0.000 1.993 158 Q HA -0.371 nan 4.340 nan 0.000 0.202 158 Q C 2.859 178.813 176.000 -0.076 0.000 0.984 158 Q CA 2.274 57.994 55.803 -0.137 0.000 0.837 158 Q CB -0.975 27.635 28.738 -0.215 0.000 0.902 158 Q HN -0.493 7.609 8.270 -0.273 0.003 0.423 159 S N 0.088 115.741 115.700 -0.078 0.000 2.407 159 S HA -0.343 nan 4.470 nan 0.000 0.235 159 S C 1.737 176.321 174.600 -0.025 0.000 1.036 159 S CA 3.036 61.214 58.200 -0.037 0.000 1.013 159 S CB -0.201 62.979 63.200 -0.033 0.000 0.820 159 S HN -0.486 7.753 8.310 -0.119 0.000 0.476 160 L N -2.043 119.163 121.223 -0.030 0.000 2.179 160 L HA -0.058 nan 4.340 nan 0.000 0.208 160 L C 1.184 178.044 176.870 -0.017 0.000 1.096 160 L CA 1.712 56.542 54.840 -0.016 0.000 0.779 160 L CB 0.252 42.303 42.059 -0.012 0.000 0.922 160 L HN -0.369 7.815 8.230 -0.044 0.020 0.443 161 A N -1.704 121.102 122.820 -0.024 0.000 2.168 161 A HA -0.056 nan 4.320 nan 0.000 0.215 161 A C 0.701 178.279 177.584 -0.010 0.000 1.152 161 A CA 0.670 52.695 52.037 -0.019 0.000 0.716 161 A CB -0.419 18.568 19.000 -0.022 0.000 0.794 161 A HN -0.690 7.345 8.150 -0.034 0.094 0.465 162 G N -0.682 108.113 108.800 -0.009 0.000 2.594 162 G HA2 -0.140 nan 3.960 nan 0.000 0.243 162 G HA3 -0.140 nan 3.960 nan 0.000 0.243 162 G C -1.909 172.989 174.900 -0.003 0.000 1.229 162 G CA -0.650 44.449 45.100 -0.002 0.000 0.843 162 G HN -0.585 7.536 8.290 -0.014 0.162 0.578 163 K N 0.591 120.991 120.400 -0.000 0.000 2.412 163 K HA -0.142 nan 4.320 nan 0.000 0.281 163 K C -0.387 176.212 176.600 -0.001 0.000 1.027 163 K CA 1.069 57.355 56.287 -0.001 0.000 0.989 163 K CB 0.137 32.637 32.500 -0.000 0.000 0.935 163 K HN -0.124 8.127 8.250 0.002 0.000 0.475 164 N N 3.423 122.121 118.700 -0.003 0.000 2.726 164 N HA -0.256 nan 4.740 nan 0.000 0.253 164 N C -0.467 175.042 175.510 -0.001 0.000 1.059 164 N CA 1.009 54.058 53.050 -0.002 0.000 0.701 164 N CB -0.872 37.614 38.487 -0.002 0.000 0.899 164 N HN 0.533 8.911 8.380 -0.004 0.000 0.548 165 S N -1.647 114.052 115.700 -0.002 0.000 2.506 165 S HA 0.071 nan 4.470 nan 0.000 0.219 165 S C 0.481 175.083 174.600 0.003 0.000 1.031 165 S CA 0.217 58.418 58.200 0.001 0.000 0.911 165 S CB 1.094 64.293 63.200 -0.001 0.000 0.812 165 S HN 0.443 8.751 8.310 -0.004 0.000 0.497 166 G N 0.910 109.707 108.800 -0.004 0.000 2.278 166 G HA2 -0.174 nan 3.960 nan 0.000 0.210 166 G HA3 -0.174 nan 3.960 nan 0.000 0.210 166 G C 0.176 175.064 174.900 -0.021 0.000 1.000 166 G CA -0.464 44.630 45.100 -0.011 0.000 0.635 166 G HN -0.147 8.139 8.290 -0.006 0.000 0.495 167 M N 3.412 123.005 119.600 -0.013 0.000 2.260 167 M HA 0.056 nan 4.480 nan 0.000 0.348 167 M C -1.361 174.930 176.300 -0.016 0.000 1.342 167 M CA -2.322 52.970 55.300 -0.013 0.000 1.040 167 M CB -0.712 31.883 32.600 -0.008 0.000 1.810 167 M HN -0.420 7.798 8.290 -0.008 0.067 0.453 168 P HA 0.021 nan 4.420 nan 0.000 0.265 168 P C -0.436 176.857 177.300 -0.013 0.000 1.193 168 P CA -0.531 62.559 63.100 -0.017 0.000 0.765 168 P CB 0.441 32.133 31.700 -0.013 0.000 0.823 169 S N 3.048 118.740 115.700 -0.014 0.000 2.546 169 S HA -0.227 nan 4.470 nan 0.000 0.290 169 S C 1.292 175.885 174.600 -0.012 0.000 1.290 169 S CA 1.946 60.138 58.200 -0.013 0.000 1.069 169 S CB 0.324 63.517 63.200 -0.013 0.000 0.846 169 S HN 0.308 8.609 8.310 -0.016 0.000 0.495 170 G N 5.554 114.347 108.800 -0.012 0.000 2.205 170 G HA2 -0.371 nan 3.960 nan 0.000 0.261 170 G HA3 -0.371 nan 3.960 nan 0.000 0.261 170 G C -1.227 173.666 174.900 -0.011 0.000 0.980 170 G CA 0.236 45.328 45.100 -0.012 0.000 0.632 170 G HN 0.487 8.770 8.290 -0.012 0.000 0.533 171 A N 0.731 123.546 122.820 -0.008 0.000 2.332 171 A HA 0.385 nan 4.320 nan 0.000 0.258 171 A C -1.529 176.052 177.584 -0.006 0.000 1.087 171 A CA -0.560 51.476 52.037 -0.002 0.000 0.802 171 A CB 1.118 20.120 19.000 0.004 0.000 1.042 171 A HN -0.377 7.699 8.150 -0.008 0.069 0.489 172 A N -0.107 122.711 122.820 -0.003 0.000 2.356 172 A HA 0.336 nan 4.320 nan 0.000 0.310 172 A C -2.363 175.221 177.584 0.001 0.000 1.075 172 A CA -1.450 50.575 52.037 -0.019 0.000 0.746 172 A CB 3.276 22.243 19.000 -0.055 0.000 1.221 172 A HN 0.787 8.944 8.150 0.011 0.000 0.443 173 A N 4.462 127.277 122.820 -0.009 0.000 2.322 173 A HA 0.880 nan 4.320 nan 0.000 0.327 173 A C -1.868 175.710 177.584 -0.010 0.000 1.394 173 A CA -1.636 50.407 52.037 0.010 0.000 0.921 173 A CB 0.227 19.230 19.000 0.005 0.000 1.153 173 A HN 0.619 8.756 8.150 -0.021 0.000 0.523 174 I N 3.830 124.407 120.570 0.012 0.000 2.441 174 I HA 0.689 nan 4.170 nan 0.000 0.295 174 I C -1.909 174.265 176.117 0.094 0.000 0.994 174 I CA -1.525 59.758 61.300 -0.028 0.000 1.144 174 I CB 2.867 40.730 38.000 -0.228 0.000 1.314 174 I HN 0.704 8.955 8.210 0.067 0.000 0.445 175 A N 6.101 128.963 122.820 0.070 0.000 2.324 175 A HA 0.823 nan 4.320 nan 0.000 0.330 175 A C -1.933 175.756 177.584 0.176 0.000 1.165 175 A CA -1.974 50.140 52.037 0.128 0.000 0.813 175 A CB 2.339 21.381 19.000 0.070 0.000 1.197 175 A HN 0.823 8.976 8.150 0.004 0.000 0.484 176 V N 1.598 121.657 119.914 0.242 0.000 2.347 176 V HA 0.428 nan 4.120 nan 0.000 0.280 176 V C -0.837 175.362 176.094 0.176 0.000 1.021 176 V CA -0.972 61.474 62.300 0.244 0.000 0.847 176 V CB 0.359 32.364 31.823 0.304 0.000 0.990 176 V HN 0.434 8.773 8.190 0.249 0.000 0.444 177 L N 7.714 129.013 121.223 0.127 0.000 2.466 177 L HA 0.480 nan 4.340 nan 0.000 0.248 177 L C -1.899 175.037 176.870 0.111 0.000 1.240 177 L CA -2.760 52.153 54.840 0.122 0.000 1.180 177 L CB -0.923 41.170 42.059 0.057 0.000 1.413 177 L HN 0.511 8.807 8.230 0.110 0.000 0.406 178 P HA 0.295 nan 4.420 nan 0.000 0.277 178 P C -0.326 177.014 177.300 0.067 0.000 1.240 178 P CA -0.936 62.207 63.100 0.072 0.000 0.798 178 P CB 0.492 32.225 31.700 0.056 0.000 0.979 179 V N 1.999 121.927 119.914 0.023 0.000 2.597 179 V HA 0.125 nan 4.120 nan 0.000 0.220 179 V C 0.862 176.902 176.094 -0.090 0.000 1.134 179 V CA 2.117 64.418 62.300 0.001 0.000 1.159 179 V CB 0.189 32.015 31.823 0.004 0.000 0.788 179 V HN -0.143 8.054 8.190 0.011 0.000 0.502 180 T N 1.358 115.806 114.554 -0.176 0.000 2.842 180 T HA 0.344 nan 4.350 nan 0.000 0.308 180 T C -1.206 173.271 174.700 -0.372 0.000 1.041 180 T CA -0.888 60.966 62.100 -0.410 0.000 0.964 180 T CB -0.380 67.991 68.868 -0.829 0.000 0.972 180 T HN 0.053 8.225 8.240 -0.114 0.000 0.460 181 L N 4.991 126.056 121.223 -0.264 0.000 2.455 181 L HA 0.001 nan 4.340 nan 0.000 0.272 181 L C -0.426 176.315 176.870 -0.216 0.000 1.174 181 L CA 0.208 54.952 54.840 -0.159 0.000 0.869 181 L CB -0.023 41.984 42.059 -0.087 0.000 1.130 181 L HN 0.448 8.543 8.230 -0.226 0.000 0.474 182 D N 4.094 124.485 120.400 -0.015 0.000 2.308 182 D HA 0.045 nan 4.640 nan 0.000 0.251 182 D C -1.272 175.058 176.300 0.050 0.000 1.127 182 D CA -0.140 53.965 54.000 0.175 0.000 0.876 182 D CB 1.787 42.766 40.800 0.298 0.000 1.176 182 D HN 0.367 8.651 8.370 0.028 0.103 0.446 183 T N -1.370 113.208 114.554 0.040 0.000 2.840 183 T HA 0.384 nan 4.350 nan 0.000 0.317 183 T C -1.172 173.531 174.700 0.006 0.000 1.401 183 T CA -2.164 59.934 62.100 -0.003 0.000 1.028 183 T CB 1.900 70.746 68.868 -0.037 0.000 1.317 183 T HN -0.404 7.899 8.240 0.104 0.000 0.495 184 P HA -0.356 nan 4.420 nan 0.000 0.216 184 P C 1.410 178.708 177.300 -0.004 0.000 1.167 184 P CA 2.935 66.024 63.100 -0.018 0.000 0.933 184 P CB 0.216 31.902 31.700 -0.022 0.000 0.793 185 M N -2.622 116.973 119.600 -0.009 0.000 2.086 185 M HA -0.276 nan 4.480 nan 0.000 0.261 185 M C 1.940 178.242 176.300 0.004 0.000 1.067 185 M CA 2.550 57.846 55.300 -0.007 0.000 1.116 185 M CB -0.495 32.094 32.600 -0.018 0.000 1.348 185 M HN -0.239 8.042 8.290 -0.016 0.000 0.407 186 N N -1.483 117.209 118.700 -0.012 0.000 2.348 186 N HA -0.281 nan 4.740 nan 0.000 0.185 186 N C 2.638 178.326 175.510 0.298 0.000 1.019 186 N CA 3.163 56.229 53.050 0.026 0.000 0.880 186 N CB -0.434 37.904 38.487 -0.248 0.000 0.965 186 N HN -0.299 8.054 8.380 -0.045 0.000 0.437 187 R N -1.281 119.342 120.500 0.205 0.000 2.127 187 R HA -0.125 nan 4.340 nan 0.000 0.217 187 R C 1.115 177.472 176.300 0.095 0.000 1.074 187 R CA 2.345 58.520 56.100 0.125 0.000 0.991 187 R CB 0.037 30.263 30.300 -0.124 0.000 0.895 187 R HN -0.333 7.874 8.270 0.114 0.132 0.450 188 K N -2.387 118.046 120.400 0.055 0.000 2.062 188 K HA -0.150 nan 4.320 nan 0.000 0.205 188 K C 1.461 178.092 176.600 0.052 0.000 1.051 188 K CA 2.282 58.593 56.287 0.040 0.000 0.941 188 K CB 0.357 32.867 32.500 0.017 0.000 0.719 188 K HN -0.475 7.799 8.250 0.040 0.000 0.440 189 S N 0.078 115.809 115.700 0.052 0.000 2.335 189 S HA -0.168 nan 4.470 nan 0.000 0.217 189 S C 0.823 175.464 174.600 0.068 0.000 1.032 189 S CA 2.493 60.714 58.200 0.035 0.000 0.985 189 S CB 0.909 64.102 63.200 -0.012 0.000 0.896 189 S HN -0.022 8.213 8.310 0.051 0.106 0.445 190 M N 1.600 121.293 119.600 0.154 0.000 3.428 190 M HA 0.426 nan 4.480 nan 0.000 0.229 190 M C -1.883 174.569 176.300 0.254 0.000 1.299 190 M CA -2.024 53.401 55.300 0.208 0.000 1.405 190 M CB -0.056 32.721 32.600 0.295 0.000 1.119 190 M HN -0.289 8.011 8.290 0.216 0.120 0.613 191 P HA 0.001 nan 4.420 nan 0.000 0.230 191 P C -0.040 177.307 177.300 0.078 0.000 1.168 191 P CA 1.766 64.970 63.100 0.173 0.000 0.793 191 P CB -0.011 31.750 31.700 0.102 0.000 0.851 192 E N -1.766 118.410 120.200 -0.039 0.000 2.463 192 E HA 0.029 nan 4.350 nan 0.000 0.193 192 E C -0.453 175.959 176.600 -0.313 0.000 1.041 192 E CA -1.221 55.092 56.400 -0.145 0.000 0.879 192 E CB -0.424 29.226 29.700 -0.083 0.000 0.997 192 E HN -0.130 8.224 8.360 -0.011 0.000 0.478 193 A N 0.628 123.206 122.820 -0.404 0.000 2.445 193 A HA -0.101 nan 4.320 nan 0.000 0.242 193 A C -0.862 176.055 177.584 -1.113 0.000 1.075 193 A CA -0.117 51.605 52.037 -0.525 0.000 0.777 193 A CB 0.570 19.444 19.000 -0.210 0.000 1.013 193 A HN -0.651 7.249 8.150 -0.264 0.092 0.493 194 D N 2.034 122.012 120.400 -0.704 0.000 2.342 194 D HA -0.061 nan 4.640 nan 0.000 0.260 194 D C 0.267 176.016 176.300 -0.918 0.000 1.278 194 D CA -0.199 53.374 54.000 -0.712 0.000 0.910 194 D CB -0.537 40.069 40.800 -0.323 0.000 1.079 194 D HN 0.060 8.193 8.370 -0.395 0.000 0.496 195 F N 5.839 125.330 119.950 -0.764 0.000 2.502 195 F HA -0.169 nan 4.527 nan 0.000 0.298 195 F C 1.564 177.140 175.800 -0.374 0.000 1.111 195 F CA 0.686 58.132 58.000 -0.922 0.000 1.445 195 F CB -0.652 37.955 39.000 -0.656 0.000 1.081 195 F HN -0.264 7.158 8.300 -1.462 0.000 0.558 196 S N 0.052 115.680 115.700 -0.119 0.000 2.474 196 S HA -0.311 nan 4.470 nan 0.000 0.235 196 S C 1.258 175.868 174.600 0.016 0.000 0.997 196 S CA 2.793 60.972 58.200 -0.034 0.000 0.949 196 S CB -0.423 62.746 63.200 -0.052 0.000 0.766 196 S HN 0.149 8.547 8.310 -0.203 -0.210 0.517 197 S N 0.335 116.067 115.700 0.054 0.000 2.572 197 S HA 0.146 nan 4.470 nan 0.000 0.228 197 S C -0.662 174.143 174.600 0.342 0.000 0.963 197 S CA -0.426 57.867 58.200 0.155 0.000 0.939 197 S CB 0.163 63.452 63.200 0.148 0.000 0.804 197 S HN -0.584 7.670 8.310 -0.033 0.036 0.480 198 W N 1.269 122.572 121.300 0.005 0.000 2.349 198 W HA 0.179 nan 4.660 nan 0.000 0.309 198 W C 0.075 176.572 176.519 -0.037 0.000 1.083 198 W CA -1.738 55.611 57.345 0.006 0.000 1.224 198 W CB 0.308 29.811 29.460 0.071 0.000 1.256 198 W HN -0.479 7.710 8.180 0.323 0.185 0.461 199 T N 7.745 122.350 114.554 0.085 0.000 2.829 199 T HA 0.175 nan 4.350 nan 0.000 0.293 199 T C -1.178 173.531 174.700 0.016 0.000 0.970 199 T CA 0.011 62.093 62.100 -0.029 0.000 1.168 199 T CB -0.153 68.666 68.868 -0.082 0.000 0.911 199 T HN 0.353 8.616 8.240 0.037 0.000 0.535 200 P HA 0.060 nan 4.420 nan 0.000 0.267 200 P C 0.490 177.820 177.300 0.050 0.000 1.209 200 P CA -0.136 62.990 63.100 0.042 0.000 0.763 200 P CB 0.444 32.170 31.700 0.044 0.000 0.816 201 L N 4.266 125.508 121.223 0.031 0.000 2.089 201 L HA -0.529 nan 4.340 nan 0.000 0.213 201 L C 1.931 178.814 176.870 0.021 0.000 1.079 201 L CA 3.563 58.416 54.840 0.021 0.000 0.758 201 L CB -1.017 41.041 42.059 -0.001 0.000 0.891 201 L HN 0.289 8.535 8.230 0.026 0.000 0.433 202 E N -1.527 118.687 120.200 0.024 0.000 2.160 202 E HA -0.324 nan 4.350 nan 0.000 0.195 202 E C 2.259 178.889 176.600 0.050 0.000 0.991 202 E CA 3.257 59.665 56.400 0.013 0.000 0.810 202 E CB -0.816 28.894 29.700 0.016 0.000 0.742 202 E HN 0.331 8.688 8.360 0.022 0.017 0.466 203 F N 0.342 120.245 119.950 -0.078 0.000 2.234 203 F HA -0.247 nan 4.527 nan 0.000 0.299 203 F C 0.705 176.389 175.800 -0.193 0.000 1.087 203 F CA 3.427 61.364 58.000 -0.104 0.000 1.340 203 F CB 0.458 39.410 39.000 -0.080 0.000 1.031 203 F HN -0.506 7.932 8.300 0.230 0.000 0.500 204 L N -2.080 119.157 121.223 0.024 0.000 2.209 204 L HA -0.312 nan 4.340 nan 0.000 0.207 204 L C 1.808 178.405 176.870 -0.453 0.000 1.094 204 L CA 2.725 57.374 54.840 -0.317 0.000 0.790 204 L CB -0.204 41.714 42.059 -0.235 0.000 0.932 204 L HN -0.264 7.908 8.230 0.081 0.107 0.447 205 V N 0.124 119.949 119.914 -0.148 0.000 2.233 205 V HA -0.593 nan 4.120 nan 0.000 0.247 205 V C 1.694 177.771 176.094 -0.029 0.000 1.050 205 V CA 4.870 67.138 62.300 -0.053 0.000 1.010 205 V CB -1.110 30.640 31.823 -0.121 0.000 0.637 205 V HN 0.086 8.221 8.190 -0.091 0.000 0.444 206 E N -1.609 118.524 120.200 -0.110 0.000 2.070 206 E HA -0.499 nan 4.350 nan 0.000 0.197 206 E C 2.018 178.503 176.600 -0.191 0.000 1.004 206 E CA 3.734 60.079 56.400 -0.093 0.000 0.805 206 E CB -0.175 29.416 29.700 -0.181 0.000 0.744 206 E HN -0.308 7.974 8.360 -0.130 0.000 0.451 207 T N 2.573 116.829 114.554 -0.497 0.000 2.720 207 T HA -0.298 nan 4.350 nan 0.000 0.268 207 T C 2.159 176.414 174.700 -0.742 0.000 1.037 207 T CA 4.723 66.391 62.100 -0.720 0.000 1.144 207 T CB -0.753 67.528 68.868 -0.977 0.000 0.864 207 T HN -0.515 7.372 8.240 -0.588 0.000 0.444 208 F N 0.778 120.487 119.950 -0.402 0.000 2.095 208 F HA -0.357 nan 4.527 nan 0.000 0.298 208 F C 1.615 177.508 175.800 0.155 0.000 1.104 208 F CA 1.897 59.818 58.000 -0.132 0.000 1.232 208 F CB -1.098 37.963 39.000 0.102 0.000 0.987 208 F HN 0.072 7.979 8.300 -0.654 0.000 0.475 209 H N 0.583 119.826 119.070 0.287 0.000 2.267 209 H HA -0.526 nan 4.556 nan 0.000 0.297 209 H C 2.158 177.579 175.328 0.156 0.000 1.080 209 H CA 3.950 60.133 56.048 0.225 0.000 1.278 209 H CB 0.387 30.255 29.762 0.175 0.000 1.365 209 H HN 0.178 8.722 8.280 0.440 0.000 0.489 210 D N -0.758 119.642 120.400 -0.001 0.000 2.137 210 D HA -0.380 nan 4.640 nan 0.000 0.189 210 D C 2.741 179.152 176.300 0.185 0.000 0.998 210 D CA 3.431 57.438 54.000 0.011 0.000 0.839 210 D CB -0.669 40.146 40.800 0.025 0.000 0.962 210 D HN -0.016 8.357 8.370 0.006 0.000 0.446 211 W N -1.252 120.092 121.300 0.075 0.000 2.331 211 W HA -0.270 nan 4.660 nan 0.000 0.291 211 W C 2.785 179.363 176.519 0.099 0.000 1.214 211 W CA 2.156 59.559 57.345 0.097 0.000 1.228 211 W CB -0.861 28.697 29.460 0.164 0.000 1.135 211 W HN -0.095 8.171 8.180 0.144 0.000 0.537 212 I N -2.483 118.292 120.570 0.341 0.000 2.333 212 I HA -0.258 nan 4.170 nan 0.000 0.246 212 I C 2.145 178.310 176.117 0.080 0.000 1.106 212 I CA 3.046 64.476 61.300 0.217 0.000 1.411 212 I CB 0.077 38.230 38.000 0.255 0.000 1.082 212 I HN 0.072 8.474 8.210 0.351 0.018 0.420 213 T N -2.643 111.926 114.554 0.024 0.000 3.406 213 T HA 0.091 nan 4.350 nan 0.000 0.244 213 T C 0.995 175.683 174.700 -0.020 0.000 0.949 213 T CA -0.739 61.329 62.100 -0.053 0.000 0.926 213 T CB -2.267 66.514 68.868 -0.145 0.000 1.089 213 T HN 0.128 8.296 8.240 0.030 0.090 0.604 214 G N 0.905 109.719 108.800 0.024 0.000 2.216 214 G HA2 -0.543 nan 3.960 nan 0.000 0.269 214 G HA3 -0.543 nan 3.960 nan 0.000 0.269 214 G C -1.180 173.746 174.900 0.043 0.000 0.981 214 G CA 0.698 45.816 45.100 0.030 0.000 0.658 214 G HN -0.002 8.195 8.290 0.044 0.120 0.539 215 N N 1.757 120.491 118.700 0.058 0.000 2.439 215 N HA -0.007 nan 4.740 nan 0.000 0.249 215 N C -0.606 174.974 175.510 0.117 0.000 1.003 215 N CA -0.679 52.407 53.050 0.059 0.000 0.942 215 N CB 0.243 38.742 38.487 0.020 0.000 1.115 215 N HN -0.474 7.886 8.380 0.060 0.056 0.505 216 K N 0.813 121.266 120.400 0.087 0.000 3.117 216 K HA -0.444 nan 4.320 nan 0.000 0.269 216 K C -1.382 175.279 176.600 0.103 0.000 1.098 216 K CA 0.994 57.340 56.287 0.099 0.000 0.785 216 K CB -1.646 30.930 32.500 0.126 0.000 1.242 216 K HN 0.393 8.675 8.250 0.055 0.000 0.491 217 R N 0.360 120.873 120.500 0.021 0.000 2.442 217 R HA 0.054 nan 4.340 nan 0.000 0.291 217 R C -1.567 174.559 176.300 -0.291 0.000 1.069 217 R CA -1.339 54.639 56.100 -0.204 0.000 1.022 217 R CB 0.308 30.551 30.300 -0.095 0.000 0.976 217 R HN -0.308 7.963 8.270 0.041 0.024 0.443 218 P HA 0.214 nan 4.420 nan 0.000 0.279 218 P C -1.513 175.646 177.300 -0.236 0.000 1.282 218 P CA -0.766 62.145 63.100 -0.314 0.000 0.788 218 P CB 1.051 32.533 31.700 -0.363 0.000 1.139 219 N N -0.748 117.866 118.700 -0.144 0.000 2.467 219 N HA 0.022 nan 4.740 nan 0.000 0.262 219 N C -0.133 175.315 175.510 -0.103 0.000 1.234 219 N CA -0.478 52.511 53.050 -0.102 0.000 0.952 219 N CB 0.489 38.945 38.487 -0.051 0.000 1.158 219 N HN 0.161 8.475 8.380 -0.111 0.000 0.463 220 S N -0.728 114.928 115.700 -0.073 0.000 2.558 220 S HA -0.196 nan 4.470 nan 0.000 0.288 220 S C 1.317 175.888 174.600 -0.049 0.000 1.318 220 S CA 2.194 60.358 58.200 -0.060 0.000 1.056 220 S CB 0.287 63.465 63.200 -0.037 0.000 0.853 220 S HN 0.114 8.387 8.310 -0.061 0.000 0.505 221 G N 6.371 115.141 108.800 -0.051 0.000 2.143 221 G HA2 -0.331 nan 3.960 nan 0.000 0.248 221 G HA3 -0.331 nan 3.960 nan 0.000 0.248 221 G C -0.614 174.256 174.900 -0.050 0.000 0.991 221 G CA 0.424 45.495 45.100 -0.048 0.000 0.689 221 G HN 0.681 8.835 8.290 -0.051 0.104 0.522 222 S N 1.034 116.691 115.700 -0.072 0.000 2.523 222 S HA 0.122 nan 4.470 nan 0.000 0.275 222 S C -0.774 173.773 174.600 -0.088 0.000 1.281 222 S CA 0.291 58.441 58.200 -0.083 0.000 1.050 222 S CB 0.949 64.073 63.200 -0.127 0.000 0.937 222 S HN -0.659 7.541 8.310 -0.088 0.057 0.492 223 L N 6.107 127.270 121.223 -0.100 0.000 2.315 223 L HA 0.352 nan 4.340 nan 0.000 0.278 223 L C -1.275 175.539 176.870 -0.095 0.000 1.088 223 L CA -0.821 53.944 54.840 -0.125 0.000 0.899 223 L CB -0.699 41.257 42.059 -0.172 0.000 1.277 223 L HN 0.709 8.883 8.230 -0.094 0.000 0.431 224 I N 4.955 125.514 120.570 -0.018 0.000 2.337 224 I HA 0.139 nan 4.170 nan 0.000 0.291 224 I C -0.769 175.380 176.117 0.053 0.000 1.046 224 I CA -2.236 59.087 61.300 0.039 0.000 1.324 224 I CB -1.426 36.682 38.000 0.180 0.000 1.409 224 I HN 0.733 8.952 8.210 0.015 0.000 0.494 225 Q N 7.484 127.297 119.800 0.021 0.000 2.304 225 Q HA 0.163 nan 4.340 nan 0.000 0.260 225 Q C -0.994 175.041 176.000 0.058 0.000 0.965 225 Q CA -0.324 55.500 55.803 0.034 0.000 0.898 225 Q CB 0.378 29.123 28.738 0.013 0.000 1.196 225 Q HN 0.518 8.782 8.270 -0.011 0.000 0.402 226 V N 5.607 125.556 119.914 0.059 0.000 2.347 226 V HA 0.529 nan 4.120 nan 0.000 0.280 226 V C -1.841 174.251 176.094 -0.003 0.000 1.021 226 V CA -0.569 61.752 62.300 0.035 0.000 0.847 226 V CB 0.484 32.330 31.823 0.038 0.000 0.990 226 V HN -0.057 8.056 8.190 0.063 0.115 0.444 227 V N 7.993 127.888 119.914 -0.031 0.000 2.569 227 V HA 0.453 nan 4.120 nan 0.000 0.301 227 V C -1.199 174.855 176.094 -0.066 0.000 1.044 227 V CA -0.630 61.653 62.300 -0.029 0.000 0.874 227 V CB 3.411 35.232 31.823 -0.002 0.000 1.002 227 V HN 0.236 8.404 8.190 -0.037 0.000 0.424 228 T N 9.821 124.344 114.554 -0.052 0.000 2.772 228 T HA 0.528 nan 4.350 nan 0.000 0.288 228 T C -0.660 174.030 174.700 -0.016 0.000 0.994 228 T CA -0.683 61.377 62.100 -0.066 0.000 0.951 228 T CB 1.026 69.852 68.868 -0.070 0.000 0.933 228 T HN 0.582 8.808 8.240 -0.024 0.000 0.447 229 T N 7.424 121.962 114.554 -0.026 0.000 2.758 229 T HA 0.265 nan 4.350 nan 0.000 0.285 229 T C -0.394 174.297 174.700 -0.015 0.000 0.981 229 T CA -0.625 61.469 62.100 -0.010 0.000 0.965 229 T CB 0.892 69.756 68.868 -0.007 0.000 0.927 229 T HN 0.395 8.609 8.240 -0.044 0.000 0.448 230 D N 4.945 125.338 120.400 -0.013 0.000 2.983 230 D HA -0.466 nan 4.640 nan 0.000 0.225 230 D C 0.314 176.604 176.300 -0.016 0.000 1.174 230 D CA 1.245 55.236 54.000 -0.016 0.000 0.831 230 D CB -1.427 39.365 40.800 -0.014 0.000 1.104 230 D HN 0.989 9.354 8.370 -0.009 0.000 0.421 231 G N -4.157 104.633 108.800 -0.017 0.000 2.232 231 G HA2 -0.466 nan 3.960 nan 0.000 0.226 231 G HA3 -0.466 nan 3.960 nan 0.000 0.226 231 G C -1.082 173.791 174.900 -0.045 0.000 0.996 231 G CA -0.032 45.055 45.100 -0.021 0.000 0.626 231 G HN 0.366 8.618 8.290 -0.014 0.030 0.509 232 K N 4.081 124.454 120.400 -0.045 0.000 2.264 232 K HA 0.282 nan 4.320 nan 0.000 0.277 232 K C -1.288 175.241 176.600 -0.120 0.000 1.067 232 K CA -1.382 54.871 56.287 -0.057 0.000 0.900 232 K CB 0.289 32.779 32.500 -0.016 0.000 1.124 232 K HN -0.055 8.009 8.250 -0.032 0.167 0.469 233 T N 8.591 122.990 114.554 -0.258 0.000 2.817 233 T HA 0.236 nan 4.350 nan 0.000 0.293 233 T C -0.751 173.799 174.700 -0.249 0.000 0.964 233 T CA 0.588 62.428 62.100 -0.433 0.000 1.085 233 T CB 0.203 68.395 68.868 -1.127 0.000 0.921 233 T HN 0.408 8.489 8.240 -0.265 0.000 0.502 234 E N 5.811 125.943 120.200 -0.113 0.000 2.238 234 E HA 0.412 nan 4.350 nan 0.000 0.267 234 E C -1.258 175.383 176.600 0.067 0.000 0.887 234 E CA -1.642 54.774 56.400 0.026 0.000 0.769 234 E CB 3.848 33.565 29.700 0.028 0.000 1.187 234 E HN 0.556 8.740 8.360 -0.122 0.103 0.416 235 L N 2.364 123.674 121.223 0.145 0.000 2.261 235 L HA 0.393 nan 4.340 nan 0.000 0.289 235 L C -0.263 176.661 176.870 0.089 0.000 1.059 235 L CA -0.294 54.634 54.840 0.147 0.000 0.816 235 L CB -0.202 41.990 42.059 0.223 0.000 1.191 235 L HN 0.390 8.730 8.230 0.182 0.000 0.431 236 T N 6.483 121.064 114.554 0.046 0.000 2.807 236 T HA 0.466 nan 4.350 nan 0.000 0.279 236 T C -2.409 172.258 174.700 -0.055 0.000 0.993 236 T CA -2.487 59.614 62.100 0.002 0.000 0.970 236 T CB 1.158 70.023 68.868 -0.005 0.000 0.950 236 T HN 0.263 8.530 8.240 0.046 0.000 0.441 237 P HA 0.060 nan 4.420 nan 0.000 0.267 237 P C -2.029 175.012 177.300 -0.433 0.000 1.209 237 P CA -0.076 62.858 63.100 -0.277 0.000 0.763 237 P CB 0.376 31.874 31.700 -0.338 0.000 0.816 238 A N 5.941 128.552 122.820 -0.350 0.000 2.310 238 A HA 0.331 nan 4.320 nan 0.000 0.299 238 A C -1.485 175.910 177.584 -0.315 0.000 1.147 238 A CA -0.523 51.347 52.037 -0.278 0.000 0.818 238 A CB 1.816 20.745 19.000 -0.119 0.000 1.096 238 A HN 0.571 8.568 8.150 -0.255 0.000 0.495 239 Y N -0.292 120.039 120.300 0.052 0.000 2.342 239 Y HA 0.233 nan 4.550 nan 0.000 0.338 239 Y C -0.258 175.717 175.900 0.125 0.000 0.965 239 Y CA -1.464 56.680 58.100 0.073 0.000 1.159 239 Y CB 0.479 38.968 38.460 0.048 0.000 1.157 239 Y HN 0.092 8.406 8.280 0.057 0.000 0.486 240 F N 0.000 120.034 119.950 0.139 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 0.094 0.000 1.383 240 F CB 0.000 39.044 39.000 0.073 0.000 1.145 240 F HN 0.000 8.542 8.300 0.403 0.000 0.574