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 1hdr_1_A DATA FIRST_RESID 8 DATA SEQUENCE EARRVLVYGG RGALGSRCVQ AFRARNWWVA SVDVVENEEA SASIIVKMTD DATA SEQUENCE SFTEQADQVT AEVGKLLGEE KVDAILCVAG GWAGGNAKSK SLFKNCDLMW DATA SEQUENCE KQSIWTSTIS SHLATKHLKE GGLLTLAGAK AALDGTPGMI GYGMAKGAVH DATA SEQUENCE QLCQSLAGKN SGMPPGAAAI AVLPVTLDTP MNRKSMPEAD FSSWTPLEFL DATA SEQUENCE VETFHDWITG KNRPSSGSLI QVVTTEGRTE 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.458 176.600 -0.236 0.000 1.382 8 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 8 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 9 A N 2.104 124.690 122.820 -0.390 0.000 2.566 9 A HA 0.957 5.277 4.320 -0.000 0.000 0.292 9 A C -0.076 176.914 177.584 -0.990 0.000 1.112 9 A CA -0.385 51.187 52.037 -0.775 0.000 0.707 9 A CB 1.801 20.018 19.000 -1.307 0.000 1.302 9 A HN 0.576 nan 8.150 nan 0.000 0.409 10 R N -1.348 118.542 120.500 -1.015 0.000 1.699 10 R HA 0.071 4.411 4.340 -0.000 0.000 0.038 10 R C -0.422 175.794 176.300 -0.141 0.000 0.814 10 R CA 0.179 55.931 56.100 -0.580 0.000 3.302 10 R CB 0.284 30.419 30.300 -0.276 0.000 0.898 10 R HN 0.660 nan 8.270 nan 0.000 0.560 11 R N 1.314 121.757 120.500 -0.096 0.000 2.412 11 R HA 0.488 4.828 4.340 -0.000 0.000 0.304 11 R C -1.387 175.005 176.300 0.154 0.000 1.066 11 R CA -0.395 55.816 56.100 0.186 0.000 0.923 11 R CB 2.374 32.745 30.300 0.117 0.000 1.156 11 R HN -0.183 nan 8.270 nan 0.000 0.513 12 V N 4.311 124.369 119.914 0.240 0.000 2.604 12 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 12 V C -0.631 175.558 176.094 0.159 0.000 1.043 12 V CA -0.958 61.438 62.300 0.159 0.000 0.888 12 V CB 2.249 34.143 31.823 0.118 0.000 0.995 12 V HN 0.460 nan 8.190 nan 0.000 0.429 13 L N 6.328 127.636 121.223 0.142 0.000 2.280 13 L HA 0.633 4.972 4.340 -0.000 0.000 0.287 13 L C -0.591 176.348 176.870 0.115 0.000 1.023 13 L CA -0.124 54.789 54.840 0.121 0.000 0.819 13 L CB 1.492 43.653 42.059 0.169 0.000 1.212 13 L HN 0.463 nan 8.230 nan 0.000 0.420 14 V N 6.801 126.766 119.914 0.085 0.000 2.357 14 V HA 0.235 4.355 4.120 -0.000 0.000 0.284 14 V C -0.810 175.345 176.094 0.101 0.000 1.018 14 V CA -0.682 61.684 62.300 0.110 0.000 0.841 14 V CB 1.350 33.237 31.823 0.106 0.000 0.991 14 V HN 0.592 nan 8.190 nan 0.000 0.437 15 Y N 3.638 123.970 120.300 0.054 0.000 2.477 15 Y HA 0.578 5.128 4.550 -0.001 0.000 0.349 15 Y C 0.968 176.907 175.900 0.065 0.000 0.977 15 Y CA 0.288 58.427 58.100 0.065 0.000 1.214 15 Y CB 1.000 39.506 38.460 0.077 0.000 1.124 15 Y HN 0.890 nan 8.280 nan 0.000 0.521 16 G N 3.147 112.041 108.800 0.156 0.000 2.173 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.174 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.174 16 G C 1.117 176.057 174.900 0.066 0.000 1.025 16 G CA 0.066 45.245 45.100 0.130 0.000 0.706 16 G HN 1.119 nan 8.290 nan 0.000 0.499 17 G N -0.218 108.593 108.800 0.019 0.000 2.499 17 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.221 17 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.221 17 G C 1.330 176.227 174.900 -0.006 0.000 1.109 17 G CA 1.105 46.205 45.100 0.001 0.000 0.749 17 G HN 0.508 nan 8.290 nan 0.000 0.568 18 R N 0.458 120.957 120.500 -0.002 0.000 2.552 18 R HA 0.182 4.522 4.340 -0.000 0.000 0.314 18 R C 1.042 177.346 176.300 0.006 0.000 1.041 18 R CA 0.171 56.268 56.100 -0.005 0.000 1.076 18 R CB 0.604 30.898 30.300 -0.010 0.000 1.290 18 R HN 0.273 nan 8.270 nan 0.000 0.563 19 G N -0.952 107.861 108.800 0.021 0.000 2.535 19 G HA2 0.359 4.319 3.960 -0.000 0.000 0.303 19 G HA3 0.359 4.319 3.960 -0.000 0.000 0.303 19 G C 0.971 175.879 174.900 0.014 0.000 1.237 19 G CA 0.072 45.187 45.100 0.025 0.000 0.986 19 G HN 0.108 nan 8.290 nan 0.000 0.494 20 A N -0.281 122.544 122.820 0.007 0.000 1.873 20 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 20 A C 2.310 179.895 177.584 0.002 0.000 1.193 20 A CA 2.140 54.173 52.037 -0.006 0.000 0.629 20 A CB -0.660 18.328 19.000 -0.019 0.000 0.826 20 A HN 0.746 nan 8.150 nan 0.000 0.447 21 L N -0.404 120.836 121.223 0.029 0.000 2.049 21 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 21 L C 2.478 179.383 176.870 0.058 0.000 1.074 21 L CA 2.317 57.189 54.840 0.054 0.000 0.749 21 L CB -1.258 40.866 42.059 0.108 0.000 0.907 21 L HN 0.303 nan 8.230 nan 0.000 0.439 22 G N -0.778 108.063 108.800 0.069 0.000 2.476 22 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.218 22 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.218 22 G C 1.609 176.514 174.900 0.009 0.000 1.164 22 G CA 1.441 46.577 45.100 0.060 0.000 0.768 22 G HN 0.596 nan 8.290 nan 0.000 0.560 23 S N 0.253 115.946 115.700 -0.012 0.000 2.383 23 S HA -0.011 4.458 4.470 -0.000 0.000 0.227 23 S C 2.270 176.822 174.600 -0.079 0.000 1.026 23 S CA 0.904 59.079 58.200 -0.043 0.000 0.981 23 S CB -0.274 62.904 63.200 -0.037 0.000 0.818 23 S HN 0.254 nan 8.310 nan 0.000 0.472 24 R N 0.718 121.172 120.500 -0.076 0.000 2.105 24 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 24 R C 2.464 178.628 176.300 -0.226 0.000 1.135 24 R CA 1.384 57.410 56.100 -0.123 0.000 0.967 24 R CB -1.523 28.722 30.300 -0.092 0.000 0.861 24 R HN 0.536 nan 8.270 nan 0.000 0.442 25 C N -0.435 118.741 119.300 -0.207 0.000 2.466 25 C HA -0.014 4.445 4.460 -0.000 0.000 0.278 25 C C 2.843 177.528 174.990 -0.509 0.000 1.288 25 C CA 0.253 59.012 59.018 -0.431 0.000 1.722 25 C CB -0.757 26.966 27.740 -0.029 0.000 2.017 25 C HN 0.204 nan 8.230 nan 0.000 0.488 26 V N 0.552 120.355 119.914 -0.184 0.000 2.295 26 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 26 V C 2.473 178.466 176.094 -0.167 0.000 1.049 26 V CA 1.907 64.143 62.300 -0.106 0.000 1.024 26 V CB -0.872 30.915 31.823 -0.060 0.000 0.648 26 V HN 0.592 nan 8.190 nan 0.000 0.447 27 Q N -0.212 119.478 119.800 -0.184 0.000 2.045 27 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 27 Q C 2.419 178.274 176.000 -0.242 0.000 0.991 27 Q CA 2.213 57.910 55.803 -0.177 0.000 0.851 27 Q CB -0.486 28.160 28.738 -0.153 0.000 0.911 27 Q HN 0.678 nan 8.270 nan 0.000 0.418 28 A N 0.185 122.776 122.820 -0.381 0.000 1.877 28 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 28 A C 1.714 178.989 177.584 -0.516 0.000 1.186 28 A CA 1.442 53.195 52.037 -0.475 0.000 0.620 28 A CB -0.687 17.936 19.000 -0.628 0.000 0.822 28 A HN 0.352 nan 8.150 nan 0.000 0.443 29 F N -0.281 119.491 119.950 -0.296 0.000 2.367 29 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 29 F C 2.443 178.044 175.800 -0.331 0.000 1.094 29 F CA 0.483 58.161 58.000 -0.537 0.000 1.409 29 F CB -0.509 38.292 39.000 -0.331 0.000 1.064 29 F HN 0.085 nan 8.300 nan 0.000 0.528 30 R N 0.558 121.030 120.500 -0.047 0.000 2.096 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 30 R C 2.395 178.667 176.300 -0.046 0.000 1.127 30 R CA 1.131 57.222 56.100 -0.014 0.000 0.968 30 R CB -1.118 29.160 30.300 -0.037 0.000 0.861 30 R HN 0.303 nan 8.270 nan 0.000 0.440 31 A N 1.551 124.306 122.820 -0.108 0.000 1.948 31 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 31 A C 1.831 179.358 177.584 -0.094 0.000 1.177 31 A CA 1.333 53.309 52.037 -0.103 0.000 0.636 31 A CB -0.392 18.523 19.000 -0.140 0.000 0.815 31 A HN 0.273 nan 8.150 nan 0.000 0.449 32 R N -0.598 119.799 120.500 -0.171 0.000 2.404 32 R HA 0.092 4.431 4.340 -0.000 0.000 0.236 32 R C -0.240 176.094 176.300 0.057 0.000 1.044 32 R CA 0.388 56.408 56.100 -0.133 0.000 1.133 32 R CB -0.529 29.531 30.300 -0.399 0.000 1.142 32 R HN 0.687 nan 8.270 nan 0.000 0.512 33 N N -0.800 117.954 118.700 0.091 0.000 2.693 33 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 33 N C -1.057 174.686 175.510 0.388 0.000 1.119 33 N CA 0.819 53.988 53.050 0.198 0.000 0.717 33 N CB -0.592 37.998 38.487 0.173 0.000 1.071 33 N HN 0.278 nan 8.380 nan 0.000 0.555 34 W N 0.241 121.620 121.300 0.131 0.000 2.251 34 W HA 0.347 5.007 4.660 -0.000 0.000 0.329 34 W C 0.752 177.370 176.519 0.165 0.000 1.234 34 W CA -1.245 56.193 57.345 0.154 0.000 1.228 34 W CB -0.139 29.416 29.460 0.159 0.000 1.135 34 W HN 0.140 nan 8.180 nan 0.000 0.576 35 W N 3.810 125.262 121.300 0.254 0.000 2.446 35 W HA 0.428 5.087 4.660 -0.001 0.000 0.316 35 W C -1.002 175.623 176.519 0.177 0.000 1.376 35 W CA -0.227 57.211 57.345 0.155 0.000 1.300 35 W CB 0.445 29.949 29.460 0.074 0.000 1.351 35 W HN -0.036 nan 8.180 nan 0.000 0.530 36 V N 7.500 127.144 119.914 -0.450 0.000 2.378 36 V HA 0.620 4.740 4.120 -0.000 0.000 0.288 36 V C 0.339 175.962 176.094 -0.786 0.000 1.016 36 V CA -1.035 61.036 62.300 -0.382 0.000 0.840 36 V CB 0.651 32.445 31.823 -0.049 0.000 0.994 36 V HN 0.685 nan 8.190 nan 0.000 0.431 37 A N 3.565 125.927 122.820 -0.765 0.000 2.306 37 A HA 0.759 5.079 4.320 -0.000 0.000 0.314 37 A C 0.192 177.650 177.584 -0.209 0.000 1.164 37 A CA -0.316 51.408 52.037 -0.521 0.000 0.822 37 A CB 1.273 20.087 19.000 -0.310 0.000 1.130 37 A HN 0.759 nan 8.150 nan 0.000 0.496 38 S N 1.166 116.769 115.700 -0.162 0.000 2.462 38 S HA 0.523 4.993 4.470 -0.000 0.000 0.294 38 S C -0.747 173.778 174.600 -0.125 0.000 1.144 38 S CA -0.441 57.695 58.200 -0.107 0.000 1.088 38 S CB 0.551 63.697 63.200 -0.089 0.000 1.009 38 S HN 0.716 nan 8.310 nan 0.000 0.484 39 V N 5.998 125.803 119.914 -0.181 0.000 2.293 39 V HA 0.526 4.645 4.120 -0.000 0.000 0.275 39 V C -0.182 175.742 176.094 -0.283 0.000 1.021 39 V CA -0.476 61.634 62.300 -0.317 0.000 0.815 39 V CB 1.006 32.418 31.823 -0.686 0.000 1.025 39 V HN 0.896 nan 8.190 nan 0.000 0.448 40 D N 2.341 122.651 120.400 -0.151 0.000 2.825 40 D HA 0.300 4.940 4.640 -0.000 0.000 0.327 40 D C 0.685 176.967 176.300 -0.030 0.000 1.277 40 D CA -0.110 53.846 54.000 -0.073 0.000 0.950 40 D CB 2.561 43.340 40.800 -0.034 0.000 1.438 40 D HN 0.255 nan 8.370 nan 0.000 0.526 41 V N -0.911 119.005 119.914 0.003 0.000 3.623 41 V HA 0.290 4.409 4.120 -0.000 0.000 0.271 41 V C 0.456 176.553 176.094 0.005 0.000 1.248 41 V CA 0.506 62.815 62.300 0.014 0.000 1.156 41 V CB -0.513 31.327 31.823 0.028 0.000 0.870 41 V HN 0.343 nan 8.190 nan 0.000 0.453 42 V N -3.059 116.852 119.914 -0.005 0.000 2.888 42 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 42 V C -0.255 175.828 176.094 -0.018 0.000 1.114 42 V CA -1.052 61.243 62.300 -0.008 0.000 0.940 42 V CB 1.756 33.575 31.823 -0.006 0.000 1.021 42 V HN 0.305 nan 8.190 nan 0.000 0.426 43 E N 2.766 122.956 120.200 -0.018 0.000 2.465 43 E HA -0.026 4.324 4.350 -0.000 0.000 0.260 43 E C -0.423 176.160 176.600 -0.029 0.000 0.980 43 E CA 0.018 56.403 56.400 -0.024 0.000 0.927 43 E CB 0.488 30.177 29.700 -0.018 0.000 0.934 43 E HN 0.743 nan 8.360 nan 0.000 0.459 44 N N 4.293 122.970 118.700 -0.039 0.000 2.918 44 N HA 0.003 4.743 4.740 -0.000 0.000 0.247 44 N C -1.062 174.421 175.510 -0.045 0.000 1.117 44 N CA -0.247 52.778 53.050 -0.043 0.000 1.005 44 N CB 0.460 38.916 38.487 -0.052 0.000 1.297 44 N HN 0.396 nan 8.380 nan 0.000 0.513 45 E N 1.805 121.984 120.200 -0.034 0.000 1.833 45 E HA 0.003 4.353 4.350 -0.000 0.000 0.258 45 E C 0.329 176.908 176.600 -0.035 0.000 1.257 45 E CA 0.614 56.995 56.400 -0.031 0.000 1.003 45 E CB -0.190 29.497 29.700 -0.021 0.000 1.068 45 E HN 0.662 nan 8.360 nan 0.000 0.422 46 E N 1.592 121.765 120.200 -0.045 0.000 1.187 46 E HA 0.033 4.383 4.350 -0.000 0.000 0.208 46 E C -0.321 176.238 176.600 -0.068 0.000 1.023 46 E CA 0.531 56.901 56.400 -0.050 0.000 0.949 46 E CB -0.788 28.881 29.700 -0.051 0.000 4.811 46 E HN 0.420 nan 8.360 nan 0.000 0.630 47 A N 0.722 123.491 122.820 -0.085 0.000 2.346 47 A HA 0.402 4.722 4.320 -0.000 0.000 0.252 47 A C 1.035 178.525 177.584 -0.158 0.000 1.089 47 A CA 0.539 52.496 52.037 -0.133 0.000 0.797 47 A CB 0.673 19.588 19.000 -0.142 0.000 1.047 47 A HN 0.209 nan 8.150 nan 0.000 0.494 48 S N -0.111 115.420 115.700 -0.282 0.000 2.453 48 S HA 0.331 4.800 4.470 -0.000 0.000 0.231 48 S C 0.629 175.126 174.600 -0.170 0.000 1.005 48 S CA 0.924 58.951 58.200 -0.288 0.000 0.949 48 S CB -0.171 62.618 63.200 -0.685 0.000 0.774 48 S HN 1.550 nan 8.310 nan 0.000 0.510 49 A N 0.733 123.420 122.820 -0.222 0.000 2.512 49 A HA 0.628 4.948 4.320 -0.000 0.000 0.294 49 A C -0.615 176.908 177.584 -0.102 0.000 1.054 49 A CA -0.602 51.385 52.037 -0.084 0.000 0.756 49 A CB 1.147 20.169 19.000 0.037 0.000 1.293 49 A HN 0.063 nan 8.150 nan 0.000 0.395 50 S N 0.928 116.594 115.700 -0.056 0.000 2.565 50 S HA 0.755 5.224 4.470 -0.000 0.000 0.290 50 S C -0.407 174.172 174.600 -0.036 0.000 1.150 50 S CA -0.288 57.877 58.200 -0.058 0.000 1.058 50 S CB 1.039 64.210 63.200 -0.049 0.000 1.032 50 S HN 0.538 nan 8.310 nan 0.000 0.510 51 I N 2.532 123.071 120.570 -0.051 0.000 2.406 51 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 51 I C -0.996 175.090 176.117 -0.052 0.000 0.999 51 I CA -0.344 60.932 61.300 -0.039 0.000 1.124 51 I CB 1.346 39.320 38.000 -0.043 0.000 1.289 51 I HN 0.448 nan 8.210 nan 0.000 0.441 52 I N 6.935 127.489 120.570 -0.026 0.000 2.353 52 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 52 I C -0.110 176.005 176.117 -0.004 0.000 0.992 52 I CA -0.405 60.884 61.300 -0.018 0.000 1.268 52 I CB 1.288 39.286 38.000 -0.004 0.000 1.387 52 I HN 0.128 nan 8.210 nan 0.000 0.478 53 V N 6.463 126.379 119.914 0.004 0.000 2.498 53 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 53 V C 0.500 176.632 176.094 0.063 0.000 1.048 53 V CA -0.851 61.476 62.300 0.045 0.000 0.967 53 V CB 1.155 33.021 31.823 0.072 0.000 0.988 53 V HN 0.713 nan 8.190 nan 0.000 0.473 54 K N 5.670 126.116 120.400 0.076 0.000 2.412 54 K HA 0.163 4.483 4.320 -0.000 0.000 0.281 54 K C -0.199 176.464 176.600 0.105 0.000 1.027 54 K CA -0.397 55.937 56.287 0.077 0.000 0.989 54 K CB 0.371 32.912 32.500 0.068 0.000 0.935 54 K HN 0.492 nan 8.250 nan 0.000 0.475 55 M N 4.214 123.864 119.600 0.083 0.000 2.193 55 M HA 0.084 4.563 4.480 -0.000 0.000 0.342 55 M C 0.022 176.385 176.300 0.104 0.000 1.413 55 M CA 0.284 55.638 55.300 0.090 0.000 1.191 55 M CB 0.008 32.642 32.600 0.057 0.000 1.633 55 M HN 0.772 nan 8.290 nan 0.000 0.458 56 T N 0.734 115.384 114.554 0.160 0.000 2.900 56 T HA 0.338 4.688 4.350 -0.000 0.000 0.303 56 T C 0.307 175.159 174.700 0.255 0.000 1.142 56 T CA -0.567 61.638 62.100 0.174 0.000 1.007 56 T CB 1.539 70.505 68.868 0.164 0.000 1.156 56 T HN 0.581 nan 8.240 nan 0.000 0.490 57 D N 1.330 121.863 120.400 0.222 0.000 2.289 57 D HA 0.087 4.727 4.640 -0.000 0.000 0.207 57 D C 0.847 177.385 176.300 0.396 0.000 0.966 57 D CA 0.558 54.740 54.000 0.302 0.000 0.868 57 D CB 0.236 41.150 40.800 0.190 0.000 0.943 57 D HN 0.457 nan 8.370 nan 0.000 0.514 58 S N 0.400 116.241 115.700 0.235 0.000 2.465 58 S HA -0.003 4.467 4.470 -0.000 0.000 0.280 58 S C 0.892 175.490 174.600 -0.004 0.000 1.232 58 S CA -0.649 57.624 58.200 0.122 0.000 1.066 58 S CB 0.148 63.371 63.200 0.038 0.000 0.929 58 S HN 0.041 nan 8.310 nan 0.000 0.494 59 F N 5.189 124.863 119.950 -0.460 0.000 2.146 59 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 59 F C 2.522 178.045 175.800 -0.462 0.000 1.096 59 F CA 2.308 59.710 58.000 -0.997 0.000 1.275 59 F CB -1.127 37.056 39.000 -1.362 0.000 1.008 59 F HN 0.746 nan 8.300 nan 0.000 0.480 60 T N -2.280 111.936 114.554 -0.564 0.000 2.915 60 T HA -0.191 4.158 4.350 -0.000 0.000 0.269 60 T C 1.871 176.351 174.700 -0.367 0.000 1.071 60 T CA 1.372 63.144 62.100 -0.548 0.000 1.132 60 T CB -0.658 68.038 68.868 -0.287 0.000 0.878 60 T HN 0.578 nan 8.240 nan 0.000 0.479 61 E N 1.021 121.082 120.200 -0.231 0.000 2.028 61 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 61 E C 2.471 179.006 176.600 -0.109 0.000 0.988 61 E CA 0.986 57.313 56.400 -0.122 0.000 0.799 61 E CB -0.239 29.435 29.700 -0.045 0.000 0.755 61 E HN 0.678 nan 8.360 nan 0.000 0.447 62 Q N 0.074 119.822 119.800 -0.087 0.000 2.096 62 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 62 Q C 2.047 178.009 176.000 -0.063 0.000 0.982 62 Q CA 1.651 57.459 55.803 0.009 0.000 0.850 62 Q CB -0.199 28.657 28.738 0.197 0.000 0.901 62 Q HN 0.344 nan 8.270 nan 0.000 0.422 63 A N 1.248 123.878 122.820 -0.316 0.000 1.851 63 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 63 A C 1.725 179.204 177.584 -0.174 0.000 1.195 63 A CA 1.932 53.761 52.037 -0.348 0.000 0.622 63 A CB -0.812 17.680 19.000 -0.848 0.000 0.831 63 A HN 0.481 nan 8.150 nan 0.000 0.444 64 D N -0.852 119.429 120.400 -0.199 0.000 2.144 64 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 64 D C 2.070 178.347 176.300 -0.038 0.000 0.984 64 D CA 1.406 55.343 54.000 -0.106 0.000 0.834 64 D CB -0.341 40.392 40.800 -0.111 0.000 0.955 64 D HN 0.577 nan 8.370 nan 0.000 0.465 65 Q N 1.082 120.864 119.800 -0.031 0.000 2.079 65 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 65 Q C 2.127 178.145 176.000 0.030 0.000 0.974 65 Q CA 0.999 56.804 55.803 0.004 0.000 0.840 65 Q CB -0.080 28.663 28.738 0.009 0.000 0.898 65 Q HN 0.160 nan 8.270 nan 0.000 0.430 66 V N 0.872 120.816 119.914 0.050 0.000 2.307 66 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 66 V C 2.450 178.607 176.094 0.105 0.000 1.045 66 V CA 2.113 64.463 62.300 0.084 0.000 1.024 66 V CB -1.119 30.793 31.823 0.149 0.000 0.651 66 V HN 0.373 nan 8.190 nan 0.000 0.449 67 T N 0.719 115.339 114.554 0.110 0.000 2.720 67 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 67 T C 2.036 176.812 174.700 0.127 0.000 1.037 67 T CA 1.744 63.934 62.100 0.151 0.000 1.144 67 T CB -0.437 68.521 68.868 0.150 0.000 0.864 67 T HN 0.569 nan 8.240 nan 0.000 0.444 68 A N 1.043 123.909 122.820 0.076 0.000 1.930 68 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 68 A C 2.211 179.827 177.584 0.052 0.000 1.175 68 A CA 1.612 53.684 52.037 0.058 0.000 0.627 68 A CB -0.484 18.535 19.000 0.031 0.000 0.815 68 A HN 0.462 nan 8.150 nan 0.000 0.443 69 E N -0.480 119.749 120.200 0.049 0.000 2.047 69 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 69 E C 1.944 178.568 176.600 0.040 0.000 0.987 69 E CA 1.263 57.686 56.400 0.039 0.000 0.799 69 E CB -0.170 29.550 29.700 0.032 0.000 0.752 69 E HN 0.283 nan 8.360 nan 0.000 0.449 70 V N 0.146 120.095 119.914 0.057 0.000 2.407 70 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 70 V C 2.207 178.273 176.094 -0.047 0.000 1.055 70 V CA 1.932 64.251 62.300 0.032 0.000 1.049 70 V CB -0.959 30.923 31.823 0.097 0.000 0.662 70 V HN 0.469 nan 8.190 nan 0.000 0.455 71 G N -0.254 108.574 108.800 0.047 0.000 2.421 71 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 71 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 71 G C 1.640 176.542 174.900 0.003 0.000 1.171 71 G CA 0.509 45.645 45.100 0.060 0.000 0.775 71 G HN 0.360 nan 8.290 nan 0.000 0.543 72 K N 0.004 120.411 120.400 0.012 0.000 2.148 72 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 72 K C 2.359 178.951 176.600 -0.014 0.000 1.050 72 K CA 0.464 56.751 56.287 0.001 0.000 0.942 72 K CB -0.540 31.967 32.500 0.012 0.000 0.724 72 K HN 0.392 nan 8.250 nan 0.000 0.446 73 L N 0.557 121.773 121.223 -0.012 0.000 2.109 73 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 73 L C 1.847 178.672 176.870 -0.075 0.000 1.086 73 L CA 1.381 56.222 54.840 0.000 0.000 0.760 73 L CB -0.074 42.027 42.059 0.069 0.000 0.910 73 L HN 0.026 nan 8.230 nan 0.000 0.437 74 L N -1.419 119.712 121.223 -0.153 0.000 2.408 74 L HA 0.332 4.672 4.340 -0.000 0.000 0.215 74 L C 1.784 178.553 176.870 -0.167 0.000 1.081 74 L CA 0.334 55.034 54.840 -0.234 0.000 0.840 74 L CB -0.884 40.940 42.059 -0.391 0.000 1.002 74 L HN 0.479 nan 8.230 nan 0.000 0.468 75 G N 1.878 110.616 108.800 -0.103 0.000 2.622 75 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.307 75 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.307 75 G C 0.734 175.619 174.900 -0.026 0.000 1.226 75 G CA 0.598 45.668 45.100 -0.049 0.000 0.997 75 G HN 0.471 nan 8.290 nan 0.000 0.551 76 E N 2.103 122.284 120.200 -0.032 0.000 2.368 76 E HA 0.158 4.507 4.350 -0.000 0.000 0.188 76 E C -0.147 176.432 176.600 -0.034 0.000 1.061 76 E CA 0.323 56.714 56.400 -0.015 0.000 0.933 76 E CB 0.057 29.745 29.700 -0.020 0.000 1.091 76 E HN 0.519 nan 8.360 nan 0.000 0.458 77 E N 1.764 121.921 120.200 -0.071 0.000 2.146 77 E HA 0.240 4.589 4.350 -0.000 0.000 0.282 77 E C -0.231 176.324 176.600 -0.075 0.000 0.989 77 E CA -0.603 55.733 56.400 -0.106 0.000 0.799 77 E CB 1.302 30.883 29.700 -0.198 0.000 1.088 77 E HN 0.045 nan 8.360 nan 0.000 0.397 78 K N 1.138 121.510 120.400 -0.047 0.000 2.118 78 K HA 0.357 4.676 4.320 -0.000 0.000 0.264 78 K C 0.374 176.953 176.600 -0.035 0.000 1.000 78 K CA -0.704 55.578 56.287 -0.008 0.000 0.929 78 K CB 1.174 33.669 32.500 -0.009 0.000 1.021 78 K HN 0.385 nan 8.250 nan 0.000 0.463 79 V N -1.800 118.121 119.914 0.011 0.000 2.732 79 V HA 0.294 4.413 4.120 -0.000 0.000 0.310 79 V C 0.721 176.810 176.094 -0.007 0.000 1.053 79 V CA -0.566 61.746 62.300 0.019 0.000 0.957 79 V CB 1.641 33.525 31.823 0.101 0.000 1.018 79 V HN 0.630 nan 8.190 nan 0.000 0.452 80 D N 2.280 122.654 120.400 -0.044 0.000 2.117 80 D HA 0.158 4.798 4.640 -0.000 0.000 0.198 80 D C 0.752 177.020 176.300 -0.054 0.000 0.982 80 D CA 2.122 56.070 54.000 -0.086 0.000 0.828 80 D CB 0.500 41.187 40.800 -0.189 0.000 0.967 80 D HN 0.921 nan 8.370 nan 0.000 0.464 81 A N 0.041 122.844 122.820 -0.029 0.000 2.539 81 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 81 A C -1.325 176.277 177.584 0.030 0.000 1.073 81 A CA -0.564 51.467 52.037 -0.009 0.000 0.700 81 A CB 1.683 20.660 19.000 -0.039 0.000 1.296 81 A HN 0.025 nan 8.150 nan 0.000 0.405 82 I N 1.485 122.072 120.570 0.029 0.000 2.410 82 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 82 I C -1.034 175.089 176.117 0.010 0.000 1.009 82 I CA -0.183 61.151 61.300 0.058 0.000 1.111 82 I CB 1.644 39.697 38.000 0.087 0.000 1.262 82 I HN 0.470 nan 8.210 nan 0.000 0.443 83 L N 6.318 127.542 121.223 0.002 0.000 2.283 83 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 83 L C -0.181 176.702 176.870 0.022 0.000 1.033 83 L CA -0.452 54.331 54.840 -0.095 0.000 0.848 83 L CB 1.292 43.213 42.059 -0.231 0.000 1.226 83 L HN 0.637 nan 8.230 nan 0.000 0.429 84 C N 4.841 124.159 119.300 0.029 0.000 2.305 84 C HA 0.230 4.689 4.460 -0.000 0.000 0.378 84 C C 1.709 176.754 174.990 0.092 0.000 1.047 84 C CA -0.475 58.587 59.018 0.074 0.000 1.385 84 C CB -0.914 26.814 27.740 -0.020 0.000 1.825 84 C HN 0.730 nan 8.230 nan 0.000 0.508 85 V N 3.256 123.249 119.914 0.131 0.000 3.650 85 V HA 0.340 4.459 4.120 -0.000 0.000 0.271 85 V C 1.451 177.640 176.094 0.157 0.000 1.281 85 V CA 0.546 62.938 62.300 0.154 0.000 1.120 85 V CB -1.385 30.540 31.823 0.168 0.000 0.856 85 V HN 0.876 nan 8.190 nan 0.000 0.443 86 A N 0.743 123.670 122.820 0.178 0.000 2.603 86 A HA 0.513 4.833 4.320 -0.000 0.000 0.235 86 A C 0.918 178.587 177.584 0.141 0.000 1.035 86 A CA 1.304 53.448 52.037 0.178 0.000 0.755 86 A CB -0.847 18.302 19.000 0.249 0.000 0.954 86 A HN 1.624 nan 8.150 nan 0.000 0.511 87 G N 0.059 108.938 108.800 0.130 0.000 2.399 87 G HA2 0.744 4.704 3.960 -0.000 0.000 0.256 87 G HA3 0.744 4.704 3.960 -0.000 0.000 0.256 87 G C -0.102 174.872 174.900 0.123 0.000 1.236 87 G CA 0.481 45.662 45.100 0.135 0.000 0.914 87 G HN 2.623 nan 8.290 nan 0.000 0.482 88 G N -2.166 106.731 108.800 0.161 0.000 2.345 88 G HA2 0.512 4.472 3.960 -0.000 0.000 0.285 88 G HA3 0.512 4.472 3.960 -0.000 0.000 0.285 88 G C -2.342 172.691 174.900 0.222 0.000 1.297 88 G CA 0.341 45.525 45.100 0.140 0.000 0.875 88 G HN 1.838 nan 8.290 nan 0.000 0.506 89 W N 0.101 121.354 121.300 -0.079 0.000 3.083 89 W HA 0.808 5.468 4.660 -0.000 0.000 0.333 89 W C -0.765 175.651 176.519 -0.172 0.000 1.217 89 W CA 0.037 57.258 57.345 -0.207 0.000 1.170 89 W CB 2.041 31.274 29.460 -0.378 0.000 1.437 89 W HN 1.541 nan 8.180 nan 0.000 0.557 90 A N 2.539 124.722 122.820 -1.061 0.000 2.566 90 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 90 A C -0.628 175.942 177.584 -1.690 0.000 1.059 90 A CA -0.191 51.196 52.037 -1.082 0.000 0.691 90 A CB 0.774 19.468 19.000 -0.511 0.000 1.282 90 A HN 1.208 nan 8.150 nan 0.000 0.401 91 G N -0.349 107.582 108.800 -1.448 0.000 2.568 91 G HA2 0.868 4.828 3.960 -0.000 0.000 0.293 91 G HA3 0.868 4.828 3.960 -0.000 0.000 0.293 91 G C 0.345 175.017 174.900 -0.380 0.000 1.347 91 G CA -0.438 44.170 45.100 -0.820 0.000 1.039 91 G HN 2.327 nan 8.290 nan 0.000 0.523 92 G N -1.119 107.562 108.800 -0.198 0.000 2.462 92 G HA2 0.244 4.204 3.960 -0.000 0.000 0.424 92 G HA3 0.244 4.204 3.960 -0.000 0.000 0.424 92 G C -0.632 174.217 174.900 -0.085 0.000 1.573 92 G CA -0.206 44.810 45.100 -0.139 0.000 0.913 92 G HN 1.122 nan 8.290 nan 0.000 0.672 93 N N 0.315 118.979 118.700 -0.060 0.000 2.447 93 N HA 0.630 5.370 4.740 -0.000 0.000 0.271 93 N C 1.646 177.126 175.510 -0.051 0.000 1.226 93 N CA -0.251 52.778 53.050 -0.034 0.000 0.980 93 N CB 1.787 40.264 38.487 -0.017 0.000 1.206 93 N HN 0.920 nan 8.380 nan 0.000 0.558 94 A N -0.270 122.534 122.820 -0.028 0.000 2.125 94 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 94 A C 1.986 179.528 177.584 -0.070 0.000 1.156 94 A CA 1.153 53.169 52.037 -0.035 0.000 0.671 94 A CB -0.657 18.347 19.000 0.006 0.000 0.794 94 A HN 0.832 nan 8.150 nan 0.000 0.459 95 K N 0.186 120.545 120.400 -0.067 0.000 2.400 95 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 95 K C 0.836 177.369 176.600 -0.113 0.000 1.033 95 K CA 0.617 56.858 56.287 -0.077 0.000 1.021 95 K CB -0.061 32.412 32.500 -0.045 0.000 0.808 95 K HN 0.378 nan 8.250 nan 0.000 0.505 96 S N 1.061 116.681 115.700 -0.132 0.000 2.549 96 S HA 0.065 4.534 4.470 -0.000 0.000 0.283 96 S C 0.854 175.324 174.600 -0.217 0.000 1.320 96 S CA -0.523 57.588 58.200 -0.149 0.000 1.058 96 S CB 0.911 64.029 63.200 -0.136 0.000 0.882 96 S HN 0.145 nan 8.310 nan 0.000 0.498 97 K N 3.188 123.487 120.400 -0.169 0.000 2.283 97 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 97 K C 1.646 178.130 176.600 -0.193 0.000 1.048 97 K CA 0.914 57.094 56.287 -0.177 0.000 0.948 97 K CB -0.655 31.782 32.500 -0.106 0.000 0.742 97 K HN 0.613 nan 8.250 nan 0.000 0.458 98 S N 1.209 116.800 115.700 -0.181 0.000 2.593 98 S HA 0.034 4.504 4.470 -0.000 0.000 0.217 98 S C 1.544 176.008 174.600 -0.226 0.000 0.966 98 S CA -0.197 57.900 58.200 -0.172 0.000 0.914 98 S CB -0.054 63.059 63.200 -0.145 0.000 0.776 98 S HN 0.104 nan 8.310 nan 0.000 0.523 99 L N 1.149 122.179 121.223 -0.322 0.000 2.042 99 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 99 L C 1.616 178.331 176.870 -0.259 0.000 1.076 99 L CA 1.989 56.620 54.840 -0.347 0.000 0.749 99 L CB -0.586 41.193 42.059 -0.466 0.000 0.893 99 L HN 0.206 nan 8.230 nan 0.000 0.432 100 F N -0.103 119.765 119.950 -0.137 0.000 2.163 100 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 100 F C 2.357 178.031 175.800 -0.209 0.000 1.094 100 F CA 0.889 58.795 58.000 -0.156 0.000 1.290 100 F CB -1.156 37.796 39.000 -0.080 0.000 1.017 100 F HN 0.025 nan 8.300 nan 0.000 0.483 101 K N 0.682 121.077 120.400 -0.009 0.000 2.000 101 K HA -0.267 4.052 4.320 -0.000 0.000 0.218 101 K C 1.777 178.265 176.600 -0.185 0.000 1.053 101 K CA 2.325 58.558 56.287 -0.090 0.000 0.946 101 K CB -0.652 31.796 32.500 -0.086 0.000 0.723 101 K HN 0.341 nan 8.250 nan 0.000 0.446 102 N N 0.040 118.607 118.700 -0.223 0.000 2.104 102 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 102 N C 1.982 177.238 175.510 -0.423 0.000 1.024 102 N CA 1.155 54.028 53.050 -0.295 0.000 0.853 102 N CB -0.217 38.088 38.487 -0.303 0.000 1.008 102 N HN 0.221 nan 8.380 nan 0.000 0.424 103 C N 0.620 119.602 119.300 -0.531 0.000 2.413 103 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 103 C C 2.498 176.643 174.990 -1.409 0.000 1.236 103 C CA 0.692 59.067 59.018 -1.073 0.000 1.735 103 C CB -0.958 26.089 27.740 -1.155 0.000 2.031 103 C HN 0.501 nan 8.230 nan 0.000 0.474 104 D N 0.072 120.009 120.400 -0.772 0.000 2.104 104 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 104 D C 1.950 178.031 176.300 -0.365 0.000 0.994 104 D CA 1.044 54.779 54.000 -0.442 0.000 0.830 104 D CB -0.269 40.402 40.800 -0.215 0.000 0.959 104 D HN 0.245 nan 8.370 nan 0.000 0.452 105 L N -0.051 120.979 121.223 -0.323 0.000 1.990 105 L HA -0.202 4.137 4.340 -0.000 0.000 0.213 105 L C 2.316 179.048 176.870 -0.231 0.000 1.072 105 L CA 1.530 56.221 54.840 -0.248 0.000 0.755 105 L CB -0.470 41.470 42.059 -0.199 0.000 0.889 105 L HN 0.169 nan 8.230 nan 0.000 0.432 106 M N -2.051 117.378 119.600 -0.284 0.000 2.149 106 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 106 M C 2.071 178.387 176.300 0.027 0.000 1.064 106 M CA 1.533 56.744 55.300 -0.148 0.000 1.102 106 M CB -1.361 31.119 32.600 -0.201 0.000 1.369 106 M HN 0.382 nan 8.290 nan 0.000 0.408 107 W N 0.698 121.903 121.300 -0.158 0.000 2.494 107 W HA 0.019 4.678 4.660 -0.001 0.000 0.286 107 W C 2.293 178.552 176.519 -0.434 0.000 1.218 107 W CA 0.382 57.616 57.345 -0.185 0.000 1.313 107 W CB -1.249 28.142 29.460 -0.114 0.000 1.105 107 W HN 0.268 nan 8.180 nan 0.000 0.561 108 K N 0.473 120.551 120.400 -0.537 0.000 2.026 108 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 108 K C 2.038 178.465 176.600 -0.287 0.000 1.048 108 K CA 1.691 57.384 56.287 -0.991 0.000 0.929 108 K CB -0.469 31.502 32.500 -0.882 0.000 0.713 108 K HN 0.151 nan 8.250 nan 0.000 0.439 109 Q N -0.045 119.670 119.800 -0.143 0.000 2.050 109 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 109 Q C 2.041 178.078 176.000 0.062 0.000 0.980 109 Q CA 1.849 57.653 55.803 0.001 0.000 0.840 109 Q CB 0.110 28.855 28.738 0.011 0.000 0.898 109 Q HN 0.205 nan 8.270 nan 0.000 0.424 110 S N -0.335 115.403 115.700 0.063 0.000 2.510 110 S HA 0.113 4.582 4.470 -0.000 0.000 0.230 110 S C 1.906 176.544 174.600 0.065 0.000 1.066 110 S CA 0.039 58.280 58.200 0.068 0.000 0.941 110 S CB 0.129 63.361 63.200 0.053 0.000 0.829 110 S HN 0.173 nan 8.310 nan 0.000 0.530 111 I N 0.449 121.076 120.570 0.094 0.000 2.233 111 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 111 I C 2.095 178.308 176.117 0.159 0.000 1.093 111 I CA 1.093 62.440 61.300 0.079 0.000 1.380 111 I CB -0.217 37.811 38.000 0.048 0.000 1.067 111 I HN 0.312 nan 8.210 nan 0.000 0.413 112 W N 1.191 122.440 121.300 -0.085 0.000 2.355 112 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 112 W C 3.095 179.661 176.519 0.079 0.000 1.206 112 W CA 1.852 59.178 57.345 -0.032 0.000 1.284 112 W CB -1.784 27.766 29.460 0.149 0.000 1.145 112 W HN 0.272 nan 8.180 nan 0.000 0.502 113 T N -2.415 112.296 114.554 0.260 0.000 2.684 113 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 113 T C 1.900 176.436 174.700 -0.274 0.000 1.036 113 T CA 2.149 64.202 62.100 -0.078 0.000 1.148 113 T CB -0.966 67.887 68.868 -0.025 0.000 0.863 113 T HN -0.008 nan 8.240 nan 0.000 0.436 114 S N 1.382 117.022 115.700 -0.101 0.000 2.383 114 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 114 S C 2.335 176.902 174.600 -0.055 0.000 1.030 114 S CA 1.703 59.852 58.200 -0.086 0.000 1.002 114 S CB -0.979 62.199 63.200 -0.036 0.000 0.829 114 S HN 0.721 nan 8.310 nan 0.000 0.467 115 T N 2.446 116.997 114.554 -0.005 0.000 2.777 115 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 115 T C 1.779 176.540 174.700 0.102 0.000 1.040 115 T CA 0.943 63.067 62.100 0.040 0.000 1.141 115 T CB -0.366 68.518 68.868 0.026 0.000 0.868 115 T HN 0.304 nan 8.240 nan 0.000 0.444 116 I N 1.224 121.868 120.570 0.124 0.000 2.252 116 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 116 I C 2.659 178.824 176.117 0.080 0.000 1.102 116 I CA 0.866 62.252 61.300 0.142 0.000 1.385 116 I CB -0.332 37.795 38.000 0.213 0.000 1.064 116 I HN 0.157 nan 8.210 nan 0.000 0.414 117 S N 0.250 115.884 115.700 -0.111 0.000 2.382 117 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 117 S C 2.196 176.803 174.600 0.011 0.000 1.027 117 S CA 1.672 59.827 58.200 -0.075 0.000 0.991 117 S CB -0.206 62.871 63.200 -0.204 0.000 0.823 117 S HN 0.392 nan 8.310 nan 0.000 0.469 118 S N 0.270 115.976 115.700 0.009 0.000 2.383 118 S HA -0.100 4.369 4.470 -0.000 0.000 0.227 118 S C 1.726 176.357 174.600 0.052 0.000 1.026 118 S CA 1.184 59.396 58.200 0.021 0.000 0.981 118 S CB -0.359 62.851 63.200 0.016 0.000 0.818 118 S HN 0.640 nan 8.310 nan 0.000 0.472 119 H N 1.670 120.741 119.070 0.003 0.000 2.326 119 H HA 0.136 4.692 4.556 -0.000 0.000 0.301 119 H C 1.794 177.112 175.328 -0.017 0.000 1.081 119 H CA 1.340 57.383 56.048 -0.008 0.000 1.334 119 H CB -0.436 29.328 29.762 0.002 0.000 1.385 119 H HN 0.236 nan 8.280 nan 0.000 0.504 120 L N -0.204 121.020 121.223 0.002 0.000 2.127 120 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 120 L C 2.755 179.587 176.870 -0.062 0.000 1.089 120 L CA 1.035 55.869 54.840 -0.011 0.000 0.757 120 L CB -0.613 41.575 42.059 0.215 0.000 0.899 120 L HN 0.403 nan 8.230 nan 0.000 0.434 121 A N 0.193 122.994 122.820 -0.031 0.000 1.930 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 121 A C 2.504 180.030 177.584 -0.097 0.000 1.175 121 A CA 2.068 54.085 52.037 -0.034 0.000 0.627 121 A CB -0.941 18.052 19.000 -0.010 0.000 0.815 121 A HN 0.514 nan 8.150 nan 0.000 0.443 122 T N -1.831 112.635 114.554 -0.148 0.000 2.867 122 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 122 T C 1.785 176.345 174.700 -0.234 0.000 1.057 122 T CA 1.625 63.627 62.100 -0.162 0.000 1.136 122 T CB -0.259 68.520 68.868 -0.148 0.000 0.874 122 T HN 0.531 nan 8.240 nan 0.000 0.466 123 K N -0.016 120.146 120.400 -0.397 0.000 2.076 123 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 123 K C 1.931 178.223 176.600 -0.514 0.000 1.051 123 K CA 1.119 57.087 56.287 -0.532 0.000 0.949 123 K CB -0.010 31.986 32.500 -0.840 0.000 0.726 123 K HN 0.493 nan 8.250 nan 0.000 0.443 124 H N -0.849 118.182 119.070 -0.065 0.000 2.893 124 H HA 0.168 4.724 4.556 -0.001 0.000 0.270 124 H C -0.252 175.059 175.328 -0.029 0.000 1.095 124 H CA -0.441 55.585 56.048 -0.037 0.000 1.186 124 H CB 0.317 30.073 29.762 -0.009 0.000 1.562 124 H HN -0.024 nan 8.280 nan 0.000 0.536 125 L N 2.170 123.414 121.223 0.036 0.000 2.397 125 L HA 0.152 4.492 4.340 -0.000 0.000 0.271 125 L C 0.830 177.695 176.870 -0.007 0.000 1.148 125 L CA 0.001 54.850 54.840 0.016 0.000 0.825 125 L CB 0.839 42.896 42.059 -0.004 0.000 1.117 125 L HN -0.000 nan 8.230 nan 0.000 0.456 126 K N 2.870 123.262 120.400 -0.013 0.000 2.319 126 K HA 0.087 4.407 4.320 -0.000 0.000 0.265 126 K C -0.189 176.392 176.600 -0.031 0.000 1.000 126 K CA -0.306 55.965 56.287 -0.028 0.000 0.943 126 K CB 0.435 32.912 32.500 -0.038 0.000 0.950 126 K HN 0.596 nan 8.250 nan 0.000 0.485 127 E N 0.718 120.898 120.200 -0.033 0.000 2.442 127 E HA -0.055 4.295 4.350 -0.000 0.000 0.262 127 E C 0.726 177.306 176.600 -0.034 0.000 1.004 127 E CA 1.136 57.517 56.400 -0.033 0.000 0.928 127 E CB 0.265 29.947 29.700 -0.031 0.000 0.937 127 E HN 0.901 nan 8.360 nan 0.000 0.446 128 G N 2.549 111.329 108.800 -0.033 0.000 2.220 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.269 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.269 128 G C 0.634 175.513 174.900 -0.035 0.000 0.977 128 G CA 0.091 45.171 45.100 -0.034 0.000 0.634 128 G HN 0.814 nan 8.290 nan 0.000 0.539 129 G N -0.641 108.139 108.800 -0.034 0.000 2.636 129 G HA2 0.552 4.512 3.960 -0.000 0.000 0.246 129 G HA3 0.552 4.512 3.960 -0.000 0.000 0.246 129 G C -0.105 174.782 174.900 -0.021 0.000 1.216 129 G CA 0.212 45.293 45.100 -0.031 0.000 0.854 129 G HN 1.109 nan 8.290 nan 0.000 0.572 130 L N 0.454 121.671 121.223 -0.011 0.000 2.322 130 L HA 0.743 5.083 4.340 -0.000 0.000 0.279 130 L C -0.730 176.146 176.870 0.010 0.000 1.036 130 L CA -0.929 53.916 54.840 0.008 0.000 0.807 130 L CB 1.770 43.859 42.059 0.051 0.000 1.226 130 L HN 0.405 nan 8.230 nan 0.000 0.433 131 L N 4.569 125.799 121.223 0.011 0.000 2.343 131 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 131 L C -0.492 176.396 176.870 0.030 0.000 0.996 131 L CA 0.059 54.907 54.840 0.013 0.000 0.831 131 L CB 1.668 43.730 42.059 0.005 0.000 1.232 131 L HN 0.813 nan 8.230 nan 0.000 0.413 132 T N 3.591 118.157 114.554 0.021 0.000 2.824 132 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 132 T C -0.451 174.277 174.700 0.047 0.000 0.995 132 T CA -0.814 61.323 62.100 0.061 0.000 1.009 132 T CB 1.194 70.073 68.868 0.017 0.000 0.955 132 T HN 0.396 nan 8.240 nan 0.000 0.452 133 L N 2.040 123.318 121.223 0.091 0.000 2.330 133 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 133 L C 0.297 177.249 176.870 0.136 0.000 1.013 133 L CA -1.043 53.846 54.840 0.082 0.000 0.816 133 L CB 1.541 43.638 42.059 0.064 0.000 1.287 133 L HN 1.033 nan 8.230 nan 0.000 0.435 134 A N 1.419 124.314 122.820 0.125 0.000 2.256 134 A HA 0.713 5.033 4.320 -0.000 0.000 0.317 134 A C 0.367 178.036 177.584 0.142 0.000 1.318 134 A CA -0.134 51.998 52.037 0.159 0.000 0.894 134 A CB 0.657 19.751 19.000 0.157 0.000 1.165 134 A HN 0.816 nan 8.150 nan 0.000 0.525 135 G N 0.692 109.615 108.800 0.205 0.000 2.583 135 G HA2 0.734 4.694 3.960 -0.000 0.000 0.280 135 G HA3 0.734 4.694 3.960 -0.000 0.000 0.280 135 G C -0.215 174.828 174.900 0.237 0.000 1.376 135 G CA -0.108 45.168 45.100 0.293 0.000 1.043 135 G HN 1.707 nan 8.290 nan 0.000 0.538 136 A N -1.072 121.924 122.820 0.293 0.000 2.459 136 A HA 0.596 4.915 4.320 -0.000 0.000 0.296 136 A C 0.741 178.478 177.584 0.256 0.000 1.039 136 A CA -0.226 51.941 52.037 0.218 0.000 0.698 136 A CB 1.771 20.854 19.000 0.138 0.000 1.261 136 A HN 0.764 nan 8.150 nan 0.000 0.405 137 K N 2.080 122.590 120.400 0.182 0.000 2.032 137 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 137 K C 1.883 178.577 176.600 0.156 0.000 1.048 137 K CA 2.262 58.630 56.287 0.135 0.000 0.927 137 K CB -0.233 32.325 32.500 0.096 0.000 0.712 137 K HN 0.910 nan 8.250 nan 0.000 0.441 138 A N 0.943 123.869 122.820 0.177 0.000 1.997 138 A HA -0.181 4.138 4.320 -0.000 0.000 0.221 138 A C 2.210 179.896 177.584 0.170 0.000 1.172 138 A CA 2.052 54.197 52.037 0.180 0.000 0.645 138 A CB -0.902 18.244 19.000 0.244 0.000 0.813 138 A HN 0.533 nan 8.150 nan 0.000 0.454 139 A N -1.043 121.884 122.820 0.177 0.000 2.252 139 A HA 0.371 4.690 4.320 -0.000 0.000 0.207 139 A C 1.712 179.424 177.584 0.213 0.000 1.194 139 A CA 0.520 52.640 52.037 0.138 0.000 0.809 139 A CB -0.500 18.495 19.000 -0.008 0.000 0.814 139 A HN 0.480 nan 8.150 nan 0.000 0.482 140 L N -0.831 120.518 121.223 0.210 0.000 2.341 140 L HA 0.062 4.402 4.340 -0.000 0.000 0.214 140 L C -0.011 176.911 176.870 0.088 0.000 1.115 140 L CA 0.260 55.194 54.840 0.157 0.000 0.820 140 L CB -0.148 41.965 42.059 0.090 0.000 0.944 140 L HN 0.241 nan 8.230 nan 0.000 0.452 141 D N -1.116 119.336 120.400 0.087 0.000 2.525 141 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 141 D C 0.224 176.565 176.300 0.069 0.000 1.072 141 D CA -0.309 53.728 54.000 0.062 0.000 1.067 141 D CB 0.661 41.496 40.800 0.060 0.000 1.282 141 D HN -0.062 nan 8.370 nan 0.000 0.587 142 G N -1.074 107.760 108.800 0.057 0.000 2.544 142 G HA2 0.424 4.384 3.960 -0.000 0.000 0.242 142 G HA3 0.424 4.384 3.960 -0.000 0.000 0.242 142 G C -0.106 174.843 174.900 0.081 0.000 1.247 142 G CA -0.336 44.802 45.100 0.063 0.000 0.840 142 G HN 0.429 nan 8.290 nan 0.000 0.578 143 T N -0.067 114.542 114.554 0.092 0.000 3.390 143 T HA 0.436 4.785 4.350 -0.000 0.000 0.351 143 T C -1.238 173.520 174.700 0.097 0.000 1.759 143 T CA -1.330 60.840 62.100 0.117 0.000 1.561 143 T CB 1.726 70.695 68.868 0.169 0.000 1.011 143 T HN 0.343 nan 8.240 nan 0.000 0.689 144 P HA -0.080 nan 4.420 nan 0.000 0.217 144 P C 1.402 178.732 177.300 0.050 0.000 1.148 144 P CA 1.215 64.348 63.100 0.056 0.000 0.834 144 P CB -0.214 31.515 31.700 0.047 0.000 0.783 145 G N -1.917 106.923 108.800 0.067 0.000 3.434 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 145 G C 0.637 175.569 174.900 0.052 0.000 1.128 145 G CA -0.092 45.041 45.100 0.056 0.000 0.792 145 G HN 0.200 nan 8.290 nan 0.000 0.539 146 M N 1.025 120.665 119.600 0.066 0.000 4.568 146 M HA 0.294 4.774 4.480 -0.000 0.000 0.533 146 M C 0.699 177.045 176.300 0.076 0.000 2.143 146 M CA -0.304 55.027 55.300 0.052 0.000 0.483 146 M CB 0.851 33.585 32.600 0.224 0.000 1.438 146 M HN -0.053 nan 8.290 nan 0.000 0.591 147 I N 0.200 120.785 120.570 0.025 0.000 2.099 147 I HA -0.166 4.003 4.170 -0.000 0.000 0.239 147 I C 2.235 178.403 176.117 0.085 0.000 1.066 147 I CA 2.325 63.658 61.300 0.055 0.000 1.324 147 I CB -1.284 36.735 38.000 0.032 0.000 1.037 147 I HN 0.594 nan 8.210 nan 0.000 0.401 148 G N -0.836 107.971 108.800 0.012 0.000 2.432 148 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.219 148 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.219 148 G C 1.718 176.678 174.900 0.100 0.000 1.135 148 G CA 0.631 45.737 45.100 0.010 0.000 0.767 148 G HN 0.349 nan 8.290 nan 0.000 0.550 149 Y N 1.741 121.988 120.300 -0.088 0.000 2.092 149 Y HA 0.042 4.591 4.550 -0.000 0.000 0.282 149 Y C 2.833 178.763 175.900 0.051 0.000 1.126 149 Y CA 1.630 59.703 58.100 -0.045 0.000 1.111 149 Y CB -0.775 37.608 38.460 -0.127 0.000 0.987 149 Y HN 0.114 nan 8.280 nan 0.000 0.489 150 G N 0.508 109.344 108.800 0.061 0.000 2.529 150 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 150 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 150 G C 1.684 176.569 174.900 -0.025 0.000 1.177 150 G CA 1.720 46.820 45.100 -0.001 0.000 0.773 150 G HN 0.469 nan 8.290 nan 0.000 0.573 151 M N 0.687 120.326 119.600 0.066 0.000 2.080 151 M HA -0.055 4.425 4.480 -0.000 0.000 0.260 151 M C 3.110 179.422 176.300 0.021 0.000 1.068 151 M CA 1.549 56.894 55.300 0.073 0.000 1.109 151 M CB -0.367 32.349 32.600 0.193 0.000 1.342 151 M HN 0.329 nan 8.290 nan 0.000 0.405 152 A N 0.359 123.245 122.820 0.109 0.000 1.883 152 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 152 A C 2.175 179.690 177.584 -0.115 0.000 1.186 152 A CA 1.657 53.734 52.037 0.067 0.000 0.624 152 A CB -0.449 18.657 19.000 0.176 0.000 0.822 152 A HN 0.287 nan 8.150 nan 0.000 0.444 153 K N -0.664 119.586 120.400 -0.250 0.000 2.103 153 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 153 K C 2.146 178.395 176.600 -0.584 0.000 1.052 153 K CA 1.122 57.169 56.287 -0.399 0.000 0.945 153 K CB -1.127 31.072 32.500 -0.502 0.000 0.722 153 K HN 0.460 nan 8.250 nan 0.000 0.443 154 G N 1.396 109.970 108.800 -0.378 0.000 2.440 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 154 G C 1.700 176.516 174.900 -0.139 0.000 1.154 154 G CA 1.302 46.263 45.100 -0.233 0.000 0.767 154 G HN 0.372 nan 8.290 nan 0.000 0.552 155 A N 0.088 122.826 122.820 -0.136 0.000 1.933 155 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 155 A C 2.605 180.113 177.584 -0.126 0.000 1.175 155 A CA 1.826 53.794 52.037 -0.116 0.000 0.628 155 A CB -0.541 18.379 19.000 -0.133 0.000 0.814 155 A HN 0.279 nan 8.150 nan 0.000 0.444 156 V N -0.105 119.722 119.914 -0.146 0.000 2.343 156 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 156 V C 2.443 178.522 176.094 -0.023 0.000 1.051 156 V CA 2.220 64.469 62.300 -0.084 0.000 1.036 156 V CB -1.167 30.618 31.823 -0.064 0.000 0.654 156 V HN 0.665 nan 8.190 nan 0.000 0.451 157 H N -0.255 118.771 119.070 -0.074 0.000 2.353 157 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 157 H C 2.311 177.377 175.328 -0.436 0.000 1.090 157 H CA 1.784 57.753 56.048 -0.131 0.000 1.327 157 H CB -0.502 29.291 29.762 0.052 0.000 1.383 157 H HN 0.359 nan 8.280 nan 0.000 0.508 158 Q N 0.928 120.510 119.800 -0.364 0.000 2.046 158 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 158 Q C 2.492 178.285 176.000 -0.345 0.000 0.975 158 Q CA 0.845 56.274 55.803 -0.623 0.000 0.836 158 Q CB -0.572 28.014 28.738 -0.254 0.000 0.896 158 Q HN 0.408 nan 8.270 nan 0.000 0.428 159 L N 0.849 121.957 121.223 -0.192 0.000 2.089 159 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 159 L C 2.603 179.403 176.870 -0.117 0.000 1.079 159 L CA 2.164 56.928 54.840 -0.127 0.000 0.758 159 L CB -1.189 40.818 42.059 -0.087 0.000 0.891 159 L HN 0.406 nan 8.230 nan 0.000 0.433 160 C N -0.414 118.814 119.300 -0.120 0.000 2.413 160 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 160 C C 2.864 177.786 174.990 -0.114 0.000 1.248 160 C CA 1.202 60.165 59.018 -0.092 0.000 1.742 160 C CB -0.854 26.848 27.740 -0.064 0.000 2.017 160 C HN 0.694 nan 8.230 nan 0.000 0.481 161 Q N 0.624 120.309 119.800 -0.192 0.000 2.050 161 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 161 Q C 2.434 178.370 176.000 -0.105 0.000 0.980 161 Q CA 2.019 57.724 55.803 -0.163 0.000 0.840 161 Q CB -1.070 27.504 28.738 -0.273 0.000 0.898 161 Q HN 0.701 nan 8.270 nan 0.000 0.424 162 S N 1.473 117.103 115.700 -0.116 0.000 2.365 162 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 162 S C 2.141 176.711 174.600 -0.051 0.000 1.039 162 S CA 1.089 59.247 58.200 -0.069 0.000 1.033 162 S CB -0.383 62.776 63.200 -0.067 0.000 0.887 162 S HN 0.283 nan 8.310 nan 0.000 0.447 163 L N 0.996 122.187 121.223 -0.054 0.000 2.131 163 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 163 L C 2.590 179.438 176.870 -0.037 0.000 1.092 163 L CA 1.026 55.842 54.840 -0.040 0.000 0.759 163 L CB -0.616 41.420 42.059 -0.038 0.000 0.903 163 L HN 0.326 nan 8.230 nan 0.000 0.435 164 A N 0.261 123.057 122.820 -0.040 0.000 2.168 164 A HA 0.139 4.458 4.320 -0.000 0.000 0.215 164 A C 1.443 179.014 177.584 -0.022 0.000 1.152 164 A CA 0.642 52.661 52.037 -0.031 0.000 0.716 164 A CB -0.885 18.099 19.000 -0.028 0.000 0.794 164 A HN 0.348 nan 8.150 nan 0.000 0.465 165 G N -0.158 108.629 108.800 -0.022 0.000 2.594 165 G HA2 0.357 4.317 3.960 -0.000 0.000 0.243 165 G HA3 0.357 4.317 3.960 -0.000 0.000 0.243 165 G C 0.037 174.928 174.900 -0.015 0.000 1.229 165 G CA -0.289 44.802 45.100 -0.015 0.000 0.843 165 G HN 0.366 nan 8.290 nan 0.000 0.578 166 K N 0.392 120.786 120.400 -0.011 0.000 2.436 166 K HA -0.033 4.287 4.320 -0.000 0.000 0.275 166 K C 0.906 177.498 176.600 -0.013 0.000 0.999 166 K CA 0.441 56.721 56.287 -0.012 0.000 0.980 166 K CB -0.351 32.144 32.500 -0.009 0.000 0.919 166 K HN 0.685 nan 8.250 nan 0.000 0.484 167 N N 2.036 120.727 118.700 -0.014 0.000 2.705 167 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 167 N C -0.435 175.066 175.510 -0.014 0.000 1.008 167 N CA 0.653 53.695 53.050 -0.014 0.000 0.742 167 N CB -0.847 37.633 38.487 -0.012 0.000 0.906 167 N HN 0.707 nan 8.380 nan 0.000 0.541 168 S N -1.695 113.995 115.700 -0.017 0.000 2.528 168 S HA 0.324 4.794 4.470 -0.000 0.000 0.219 168 S C 1.615 176.206 174.600 -0.015 0.000 0.985 168 S CA 0.939 59.129 58.200 -0.016 0.000 0.914 168 S CB 1.040 64.228 63.200 -0.021 0.000 0.776 168 S HN 0.845 nan 8.310 nan 0.000 0.526 169 G N 1.116 109.904 108.800 -0.020 0.000 2.612 169 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.200 169 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.200 169 G C 0.106 174.981 174.900 -0.041 0.000 1.053 169 G CA -0.202 44.882 45.100 -0.027 0.000 0.707 169 G HN 0.313 nan 8.290 nan 0.000 0.497 170 M N 2.637 122.215 119.600 -0.037 0.000 2.226 170 M HA 0.148 4.628 4.480 -0.000 0.000 0.377 170 M C -1.885 174.391 176.300 -0.039 0.000 1.309 170 M CA -0.819 54.458 55.300 -0.039 0.000 0.874 170 M CB -0.840 31.740 32.600 -0.033 0.000 1.902 170 M HN 0.143 nan 8.290 nan 0.000 0.485 171 P HA 0.209 nan 4.420 nan 0.000 0.269 171 P C -2.385 174.896 177.300 -0.033 0.000 1.215 171 P CA -0.857 62.220 63.100 -0.039 0.000 0.780 171 P CB -0.356 31.321 31.700 -0.039 0.000 0.898 172 P HA -0.025 nan 4.420 nan 0.000 0.264 172 P C 1.087 178.370 177.300 -0.028 0.000 1.179 172 P CA 1.421 64.504 63.100 -0.027 0.000 0.763 172 P CB -0.029 31.656 31.700 -0.025 0.000 0.806 173 G N 1.443 110.226 108.800 -0.028 0.000 2.205 173 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.269 173 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.269 173 G C 0.484 175.364 174.900 -0.034 0.000 0.977 173 G CA 0.272 45.354 45.100 -0.030 0.000 0.652 173 G HN 0.889 nan 8.290 nan 0.000 0.539 174 A N -0.150 122.650 122.820 -0.034 0.000 2.363 174 A HA 0.861 5.180 4.320 -0.000 0.000 0.270 174 A C 0.588 178.149 177.584 -0.039 0.000 1.121 174 A CA 0.866 52.883 52.037 -0.034 0.000 0.800 174 A CB 0.911 19.892 19.000 -0.032 0.000 1.052 174 A HN 1.984 nan 8.150 nan 0.000 0.493 175 A N 1.328 124.122 122.820 -0.043 0.000 2.325 175 A HA 0.768 5.088 4.320 -0.000 0.000 0.333 175 A C 0.100 177.658 177.584 -0.044 0.000 1.155 175 A CA -0.001 52.002 52.037 -0.056 0.000 0.814 175 A CB 1.094 20.040 19.000 -0.090 0.000 1.206 175 A HN 2.141 nan 8.150 nan 0.000 0.482 176 A N 2.099 124.892 122.820 -0.046 0.000 2.310 176 A HA 0.677 4.997 4.320 -0.000 0.000 0.304 176 A C -0.817 176.746 177.584 -0.035 0.000 1.231 176 A CA -0.211 51.809 52.037 -0.029 0.000 0.799 176 A CB -0.048 18.935 19.000 -0.029 0.000 1.162 176 A HN 0.643 nan 8.150 nan 0.000 0.486 177 I N 1.584 122.148 120.570 -0.010 0.000 2.603 177 I HA 0.622 4.791 4.170 -0.000 0.000 0.300 177 I C 0.479 176.642 176.117 0.076 0.000 1.017 177 I CA -0.198 61.092 61.300 -0.017 0.000 1.098 177 I CB 2.269 40.200 38.000 -0.115 0.000 1.279 177 I HN 0.660 nan 8.210 nan 0.000 0.437 178 A N 5.533 128.397 122.820 0.072 0.000 2.271 178 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 178 A C -0.655 177.032 177.584 0.172 0.000 1.245 178 A CA -0.562 51.547 52.037 0.121 0.000 0.857 178 A CB 0.579 19.629 19.000 0.083 0.000 1.175 178 A HN 0.432 nan 8.150 nan 0.000 0.512 179 V N 3.021 123.089 119.914 0.257 0.000 2.546 179 V HA 0.292 4.412 4.120 -0.000 0.000 0.284 179 V C -0.429 175.786 176.094 0.202 0.000 1.050 179 V CA -0.183 62.289 62.300 0.287 0.000 0.981 179 V CB 1.136 33.179 31.823 0.367 0.000 0.990 179 V HN 0.679 nan 8.190 nan 0.000 0.474 180 L N 7.596 128.913 121.223 0.157 0.000 2.457 180 L HA 0.429 4.769 4.340 -0.000 0.000 0.252 180 L C -2.017 174.926 176.870 0.121 0.000 1.132 180 L CA -1.424 53.496 54.840 0.133 0.000 0.938 180 L CB 1.110 43.202 42.059 0.055 0.000 1.246 180 L HN 0.457 nan 8.230 nan 0.000 0.476 181 P HA 0.204 nan 4.420 nan 0.000 0.275 181 P C 0.520 177.873 177.300 0.088 0.000 1.270 181 P CA -0.186 62.967 63.100 0.090 0.000 0.791 181 P CB 1.968 33.712 31.700 0.073 0.000 1.089 182 V N -1.104 118.838 119.914 0.048 0.000 2.870 182 V HA 0.167 4.287 4.120 -0.000 0.000 0.232 182 V C 0.730 176.790 176.094 -0.056 0.000 1.161 182 V CA 1.260 63.580 62.300 0.033 0.000 1.204 182 V CB -0.319 31.527 31.823 0.039 0.000 1.003 182 V HN 0.582 nan 8.190 nan 0.000 0.499 183 T N 1.672 116.160 114.554 -0.109 0.000 3.032 183 T HA 0.603 4.953 4.350 -0.000 0.000 0.312 183 T C -0.864 173.661 174.700 -0.292 0.000 1.078 183 T CA -0.301 61.602 62.100 -0.329 0.000 1.028 183 T CB 2.043 70.505 68.868 -0.676 0.000 1.091 183 T HN 0.016 nan 8.240 nan 0.000 0.457 184 L N 1.772 122.803 121.223 -0.319 0.000 2.399 184 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 184 L C 0.299 177.036 176.870 -0.222 0.000 1.089 184 L CA -0.961 53.764 54.840 -0.190 0.000 0.802 184 L CB 0.668 42.656 42.059 -0.119 0.000 1.180 184 L HN 0.547 nan 8.230 nan 0.000 0.454 185 D N 1.489 121.882 120.400 -0.012 0.000 2.316 185 D HA 0.260 4.899 4.640 -0.000 0.000 0.245 185 D C -0.560 175.722 176.300 -0.030 0.000 1.171 185 D CA 0.108 54.157 54.000 0.083 0.000 0.856 185 D CB 1.000 41.897 40.800 0.162 0.000 1.090 185 D HN 0.613 nan 8.370 nan 0.000 0.476 186 T N 1.051 115.550 114.554 -0.092 0.000 2.912 186 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 186 T C -2.069 172.572 174.700 -0.097 0.000 1.052 186 T CA -1.494 60.546 62.100 -0.100 0.000 0.996 186 T CB 2.436 71.225 68.868 -0.131 0.000 1.070 186 T HN -0.004 nan 8.240 nan 0.000 0.465 187 P HA -0.130 nan 4.420 nan 0.000 0.215 187 P C 1.700 178.960 177.300 -0.066 0.000 1.153 187 P CA 1.077 64.135 63.100 -0.070 0.000 0.853 187 P CB -0.002 31.669 31.700 -0.048 0.000 0.788 188 M N -0.490 119.070 119.600 -0.067 0.000 2.159 188 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 188 M C 1.734 177.983 176.300 -0.085 0.000 1.063 188 M CA 1.465 56.727 55.300 -0.062 0.000 1.110 188 M CB -1.667 30.898 32.600 -0.058 0.000 1.374 188 M HN -0.032 nan 8.290 nan 0.000 0.411 189 N N 0.175 118.783 118.700 -0.153 0.000 2.106 189 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 189 N C 1.748 177.256 175.510 -0.003 0.000 1.029 189 N CA 1.117 54.030 53.050 -0.228 0.000 0.848 189 N CB -0.368 37.747 38.487 -0.620 0.000 1.007 189 N HN 0.364 nan 8.380 nan 0.000 0.423 190 R N 1.070 121.566 120.500 -0.006 0.000 2.083 190 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 190 R C 0.615 176.940 176.300 0.043 0.000 1.137 190 R CA 1.140 57.148 56.100 -0.154 0.000 0.951 190 R CB -0.171 29.882 30.300 -0.413 0.000 0.851 190 R HN 0.359 nan 8.270 nan 0.000 0.434 191 K N 0.311 120.723 120.400 0.020 0.000 2.231 191 K HA 0.275 4.595 4.320 -0.000 0.000 0.255 191 K C -0.378 176.246 176.600 0.041 0.000 1.108 191 K CA -0.006 56.312 56.287 0.051 0.000 0.997 191 K CB 1.540 34.056 32.500 0.028 0.000 1.549 191 K HN -0.098 nan 8.250 nan 0.000 0.419 192 S N 1.869 117.612 115.700 0.072 0.000 2.365 192 S HA 0.036 4.506 4.470 -0.000 0.000 0.126 192 S C -0.155 174.496 174.600 0.085 0.000 0.626 192 S CA -0.297 57.932 58.200 0.049 0.000 1.493 192 S CB -0.095 63.100 63.200 -0.008 0.000 0.946 192 S HN 0.588 nan 8.310 nan 0.000 0.277 193 M N 2.754 122.464 119.600 0.185 0.000 2.952 193 M HA 0.302 4.782 4.480 -0.000 0.000 0.259 193 M C -2.394 174.115 176.300 0.348 0.000 1.306 193 M CA -1.616 53.837 55.300 0.256 0.000 0.626 193 M CB 1.679 34.492 32.600 0.356 0.000 1.423 193 M HN 0.028 nan 8.290 nan 0.000 0.459 194 P HA -0.102 nan 4.420 nan 0.000 0.226 194 P C -0.092 177.249 177.300 0.069 0.000 1.153 194 P CA 1.240 64.481 63.100 0.236 0.000 0.777 194 P CB 0.216 31.998 31.700 0.138 0.000 0.794 195 E N -0.459 119.753 120.200 0.020 0.000 2.511 195 E HA 0.353 4.702 4.350 -0.000 0.000 0.214 195 E C 1.211 177.734 176.600 -0.129 0.000 1.062 195 E CA -0.218 56.125 56.400 -0.094 0.000 1.213 195 E CB -0.014 29.656 29.700 -0.050 0.000 1.214 195 E HN 0.140 nan 8.360 nan 0.000 0.441 196 A N 1.032 123.758 122.820 -0.156 0.000 2.267 196 A HA 0.105 4.425 4.320 -0.000 0.000 0.213 196 A C 0.411 177.816 177.584 -0.298 0.000 1.192 196 A CA 0.216 52.200 52.037 -0.088 0.000 0.851 196 A CB -0.069 19.100 19.000 0.281 0.000 0.881 196 A HN 0.301 nan 8.150 nan 0.000 0.494 197 D N -1.716 118.347 120.400 -0.561 0.000 3.187 197 D HA -0.181 4.459 4.640 -0.000 0.000 0.244 197 D C -0.128 175.793 176.300 -0.633 0.000 1.114 197 D CA 0.308 53.994 54.000 -0.524 0.000 0.920 197 D CB -1.844 38.791 40.800 -0.275 0.000 0.970 197 D HN 0.236 nan 8.370 nan 0.000 0.418 198 F N 1.116 120.555 119.950 -0.852 0.000 2.346 198 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 198 F C 2.727 178.209 175.800 -0.530 0.000 1.070 198 F CA 1.177 58.515 58.000 -1.104 0.000 1.407 198 F CB -1.155 37.433 39.000 -0.687 0.000 1.072 198 F HN 0.407 nan 8.300 nan 0.000 0.543 199 S N -0.065 115.514 115.700 -0.202 0.000 2.442 199 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 199 S C 2.027 176.593 174.600 -0.057 0.000 1.007 199 S CA 1.310 59.449 58.200 -0.102 0.000 0.965 199 S CB -0.479 62.650 63.200 -0.119 0.000 0.773 199 S HN 0.431 nan 8.310 nan 0.000 0.504 200 S N -0.791 114.868 115.700 -0.069 0.000 2.575 200 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 200 S C -0.182 174.591 174.600 0.287 0.000 0.966 200 S CA -0.742 57.499 58.200 0.070 0.000 0.911 200 S CB -0.280 62.976 63.200 0.094 0.000 0.780 200 S HN 0.511 nan 8.310 nan 0.000 0.514 201 W N 2.572 123.875 121.300 0.005 0.000 2.365 201 W HA 0.499 5.159 4.660 -0.000 0.000 0.316 201 W C 0.036 176.528 176.519 -0.045 0.000 1.164 201 W CA -1.703 55.632 57.345 -0.017 0.000 1.204 201 W CB 0.148 29.603 29.460 -0.008 0.000 1.213 201 W HN -0.124 nan 8.180 nan 0.000 0.539 202 T N 6.585 121.220 114.554 0.135 0.000 2.814 202 T HA 0.161 4.510 4.350 -0.000 0.000 0.297 202 T C -2.053 172.679 174.700 0.053 0.000 0.956 202 T CA -0.914 61.202 62.100 0.026 0.000 1.123 202 T CB 0.468 69.329 68.868 -0.012 0.000 0.902 202 T HN 0.016 nan 8.240 nan 0.000 0.528 203 P HA 0.134 nan 4.420 nan 0.000 0.268 203 P C 0.798 178.136 177.300 0.063 0.000 1.205 203 P CA -0.239 62.895 63.100 0.057 0.000 0.771 203 P CB 0.822 32.556 31.700 0.057 0.000 0.858 204 L N 1.471 122.709 121.223 0.025 0.000 2.093 204 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 204 L C 2.335 179.188 176.870 -0.029 0.000 1.085 204 L CA 1.643 56.480 54.840 -0.004 0.000 0.755 204 L CB -0.813 41.236 42.059 -0.017 0.000 0.904 204 L HN 0.316 nan 8.230 nan 0.000 0.435 205 E N 0.070 120.260 120.200 -0.016 0.000 2.118 205 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 205 E C 1.869 178.441 176.600 -0.047 0.000 0.992 205 E CA 1.306 57.680 56.400 -0.044 0.000 0.804 205 E CB -0.324 29.361 29.700 -0.025 0.000 0.741 205 E HN 0.391 nan 8.360 nan 0.000 0.458 206 F N 0.194 120.071 119.950 -0.121 0.000 2.134 206 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 206 F C 1.653 177.304 175.800 -0.249 0.000 1.097 206 F CA 0.992 58.905 58.000 -0.144 0.000 1.264 206 F CB 0.017 38.951 39.000 -0.109 0.000 1.001 206 F HN 0.032 nan 8.300 nan 0.000 0.479 207 L N -0.150 120.924 121.223 -0.248 0.000 2.093 207 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 207 L C 2.540 178.946 176.870 -0.774 0.000 1.085 207 L CA 1.135 55.586 54.840 -0.649 0.000 0.755 207 L CB -1.506 40.219 42.059 -0.556 0.000 0.904 207 L HN 0.085 nan 8.230 nan 0.000 0.435 208 V N 0.252 119.958 119.914 -0.346 0.000 2.332 208 V HA -0.308 3.811 4.120 -0.000 0.000 0.248 208 V C 2.580 178.605 176.094 -0.115 0.000 1.055 208 V CA 1.892 64.109 62.300 -0.138 0.000 1.038 208 V CB -0.616 31.108 31.823 -0.165 0.000 0.651 208 V HN 0.535 nan 8.190 nan 0.000 0.450 209 E N 0.515 120.572 120.200 -0.238 0.000 2.031 209 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 209 E C 2.124 178.557 176.600 -0.279 0.000 0.994 209 E CA 2.166 58.445 56.400 -0.201 0.000 0.800 209 E CB -0.470 29.071 29.700 -0.266 0.000 0.752 209 E HN 0.566 nan 8.360 nan 0.000 0.447 210 T N 0.479 114.643 114.554 -0.650 0.000 2.665 210 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 210 T C 1.433 175.675 174.700 -0.764 0.000 1.035 210 T CA 1.674 63.251 62.100 -0.872 0.000 1.151 210 T CB -0.477 67.660 68.868 -1.218 0.000 0.862 210 T HN 0.160 nan 8.240 nan 0.000 0.438 211 F N 1.110 120.792 119.950 -0.447 0.000 2.171 211 F HA -0.071 4.455 4.527 -0.000 0.000 0.300 211 F C 2.448 178.257 175.800 0.015 0.000 1.090 211 F CA 0.514 58.417 58.000 -0.161 0.000 1.293 211 F CB -1.260 37.800 39.000 0.099 0.000 1.013 211 F HN 0.379 nan 8.300 nan 0.000 0.486 212 H N 0.503 119.721 119.070 0.247 0.000 2.290 212 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 212 H C 1.530 176.971 175.328 0.189 0.000 1.087 212 H CA 2.120 58.314 56.048 0.243 0.000 1.291 212 H CB -0.224 29.650 29.762 0.186 0.000 1.369 212 H HN 0.125 nan 8.280 nan 0.000 0.492 213 D N 0.192 120.565 120.400 -0.045 0.000 2.084 213 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 213 D C 2.275 178.674 176.300 0.166 0.000 0.990 213 D CA 0.868 54.874 54.000 0.010 0.000 0.826 213 D CB -0.720 40.129 40.800 0.080 0.000 0.971 213 D HN 0.468 nan 8.370 nan 0.000 0.453 214 W N 1.228 122.542 121.300 0.022 0.000 2.321 214 W HA -0.062 4.597 4.660 -0.001 0.000 0.306 214 W C 2.423 178.936 176.519 -0.010 0.000 1.217 214 W CA 0.131 57.495 57.345 0.032 0.000 1.257 214 W CB -1.221 28.299 29.460 0.100 0.000 1.145 214 W HN 0.044 nan 8.180 nan 0.000 0.509 215 I N 0.028 120.708 120.570 0.182 0.000 2.252 215 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 215 I C 1.869 177.963 176.117 -0.037 0.000 1.102 215 I CA 1.844 63.167 61.300 0.039 0.000 1.385 215 I CB -0.866 37.134 38.000 0.001 0.000 1.064 215 I HN -0.093 nan 8.210 nan 0.000 0.414 216 T N -1.503 113.001 114.554 -0.083 0.000 3.332 216 T HA 0.401 4.751 4.350 -0.000 0.000 0.246 216 T C 1.395 176.087 174.700 -0.013 0.000 0.943 216 T CA 0.144 62.199 62.100 -0.076 0.000 0.922 216 T CB -0.061 68.728 68.868 -0.131 0.000 1.086 216 T HN 0.567 nan 8.240 nan 0.000 0.590 217 G N 1.636 110.442 108.800 0.010 0.000 2.343 217 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 217 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 217 G C 0.281 175.217 174.900 0.060 0.000 0.989 217 G CA 0.486 45.603 45.100 0.028 0.000 0.627 217 G HN 0.729 nan 8.290 nan 0.000 0.549 218 K N 1.490 121.939 120.400 0.083 0.000 2.336 218 K HA 0.204 4.524 4.320 -0.000 0.000 0.290 218 K C 0.909 177.610 176.600 0.170 0.000 1.067 218 K CA 0.488 56.840 56.287 0.108 0.000 0.962 218 K CB -0.886 31.677 32.500 0.106 0.000 1.008 218 K HN 0.577 nan 8.250 nan 0.000 0.467 219 N N 2.171 120.947 118.700 0.127 0.000 2.741 219 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 219 N C -0.392 175.168 175.510 0.084 0.000 1.115 219 N CA 0.271 53.398 53.050 0.128 0.000 0.724 219 N CB -0.777 37.815 38.487 0.176 0.000 1.090 219 N HN 0.596 nan 8.380 nan 0.000 0.558 220 R N 1.645 122.146 120.500 0.002 0.000 2.480 220 R HA 0.089 4.429 4.340 -0.000 0.000 0.303 220 R C -1.989 174.097 176.300 -0.357 0.000 0.985 220 R CA -0.784 55.156 56.100 -0.268 0.000 1.051 220 R CB 0.395 30.603 30.300 -0.153 0.000 0.935 220 R HN -0.027 nan 8.270 nan 0.000 0.410 221 P HA -0.075 nan 4.420 nan 0.000 0.270 221 P C -0.721 176.416 177.300 -0.271 0.000 1.221 221 P CA 0.073 62.932 63.100 -0.400 0.000 0.788 221 P CB 0.518 31.894 31.700 -0.540 0.000 0.904 222 S N -0.094 115.510 115.700 -0.160 0.000 2.580 222 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 222 S C 0.371 174.906 174.600 -0.109 0.000 1.329 222 S CA -0.711 57.426 58.200 -0.105 0.000 1.036 222 S CB 0.426 63.598 63.200 -0.047 0.000 0.919 222 S HN 0.426 nan 8.310 nan 0.000 0.515 223 S N 1.355 117.004 115.700 -0.085 0.000 2.558 223 S HA 0.411 4.881 4.470 -0.000 0.000 0.293 223 S C 1.558 176.126 174.600 -0.053 0.000 1.292 223 S CA 0.802 58.959 58.200 -0.072 0.000 1.063 223 S CB -0.770 62.399 63.200 -0.053 0.000 0.831 223 S HN 2.115 nan 8.310 nan 0.000 0.499 224 G N 3.330 112.096 108.800 -0.055 0.000 2.176 224 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.253 224 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.253 224 G C 0.197 175.070 174.900 -0.045 0.000 0.979 224 G CA 0.239 45.312 45.100 -0.045 0.000 0.641 224 G HN 0.923 nan 8.290 nan 0.000 0.530 225 S N 0.258 115.918 115.700 -0.068 0.000 2.562 225 S HA 0.569 5.039 4.470 -0.000 0.000 0.281 225 S C 0.410 174.953 174.600 -0.094 0.000 1.333 225 S CA -0.027 58.119 58.200 -0.089 0.000 1.052 225 S CB 1.138 64.264 63.200 -0.124 0.000 0.884 225 S HN 0.448 nan 8.310 nan 0.000 0.506 226 L N 3.760 124.903 121.223 -0.134 0.000 2.298 226 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 226 L C -0.732 176.076 176.870 -0.103 0.000 1.013 226 L CA -0.597 54.167 54.840 -0.128 0.000 0.824 226 L CB 0.780 42.722 42.059 -0.195 0.000 1.221 226 L HN 0.420 nan 8.230 nan 0.000 0.418 227 I N 3.236 123.808 120.570 0.004 0.000 2.321 227 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 227 I C 0.222 176.386 176.117 0.078 0.000 0.998 227 I CA -0.405 60.939 61.300 0.073 0.000 1.227 227 I CB 1.543 39.687 38.000 0.240 0.000 1.368 227 I HN 0.659 nan 8.210 nan 0.000 0.466 228 Q N 4.270 124.099 119.800 0.047 0.000 2.293 228 Q HA 0.436 4.776 4.340 -0.000 0.000 0.251 228 Q C -0.693 175.359 176.000 0.087 0.000 0.930 228 Q CA -0.355 55.483 55.803 0.057 0.000 0.893 228 Q CB 2.077 30.833 28.738 0.029 0.000 1.215 228 Q HN 0.389 nan 8.270 nan 0.000 0.425 229 V N 3.618 123.581 119.914 0.082 0.000 2.326 229 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 229 V C -0.687 175.412 176.094 0.010 0.000 1.015 229 V CA -0.544 61.795 62.300 0.065 0.000 0.823 229 V CB 1.374 33.253 31.823 0.094 0.000 1.009 229 V HN 0.492 nan 8.190 nan 0.000 0.436 230 V N 3.878 123.776 119.914 -0.028 0.000 2.588 230 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 230 V C 0.043 176.083 176.094 -0.089 0.000 1.042 230 V CA -0.365 61.916 62.300 -0.031 0.000 0.877 230 V CB 2.527 34.349 31.823 -0.003 0.000 0.996 230 V HN 0.814 nan 8.190 nan 0.000 0.425 231 T N 2.945 117.458 114.554 -0.068 0.000 2.842 231 T HA 0.397 4.747 4.350 -0.000 0.000 0.308 231 T C -0.096 174.582 174.700 -0.036 0.000 1.041 231 T CA -0.299 61.747 62.100 -0.090 0.000 0.964 231 T CB 0.977 69.798 68.868 -0.078 0.000 0.972 231 T HN 0.642 nan 8.240 nan 0.000 0.460 232 T N 3.510 118.036 114.554 -0.045 0.000 2.771 232 T HA 0.304 4.653 4.350 -0.000 0.000 0.281 232 T C 0.321 174.998 174.700 -0.038 0.000 0.982 232 T CA -0.669 61.413 62.100 -0.029 0.000 0.978 232 T CB 0.693 69.548 68.868 -0.021 0.000 0.930 232 T HN 0.719 nan 8.240 nan 0.000 0.447 233 E N 1.826 122.003 120.200 -0.039 0.000 2.360 233 E HA -0.278 4.072 4.350 -0.000 0.000 0.238 233 E C 1.102 177.676 176.600 -0.043 0.000 1.186 233 E CA 0.511 56.885 56.400 -0.044 0.000 0.719 233 E CB -1.609 28.068 29.700 -0.038 0.000 1.236 233 E HN 1.228 nan 8.360 nan 0.000 0.386 234 G N 0.525 109.299 108.800 -0.044 0.000 2.212 234 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.266 234 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.266 234 G C 0.266 175.127 174.900 -0.064 0.000 0.978 234 G CA 0.780 45.854 45.100 -0.043 0.000 0.632 234 G HN 0.522 nan 8.290 nan 0.000 0.537 235 R N 0.060 120.515 120.500 -0.076 0.000 2.338 235 R HA 0.658 4.998 4.340 -0.000 0.000 0.317 235 R C -1.033 175.164 176.300 -0.172 0.000 0.968 235 R CA -0.420 55.620 56.100 -0.100 0.000 0.849 235 R CB 1.181 31.447 30.300 -0.056 0.000 1.128 235 R HN 0.042 nan 8.270 nan 0.000 0.448 236 T N 3.133 117.493 114.554 -0.322 0.000 2.756 236 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 236 T C -0.582 173.899 174.700 -0.365 0.000 0.985 236 T CA -0.626 61.166 62.100 -0.514 0.000 0.955 236 T CB 1.270 69.377 68.868 -1.269 0.000 0.930 236 T HN 0.595 nan 8.240 nan 0.000 0.451 237 E N 1.990 122.086 120.200 -0.173 0.000 2.227 237 E HA 0.612 4.961 4.350 -0.000 0.000 0.268 237 E C -0.669 175.952 176.600 0.036 0.000 0.990 237 E CA -0.742 55.642 56.400 -0.027 0.000 0.856 237 E CB 1.409 31.108 29.700 -0.001 0.000 1.159 237 E HN 0.436 nan 8.360 nan 0.000 0.401 238 L N 1.665 122.956 121.223 0.113 0.000 2.333 238 L HA 0.483 4.823 4.340 -0.000 0.000 0.280 238 L C -0.865 176.071 176.870 0.110 0.000 1.004 238 L CA -0.601 54.330 54.840 0.152 0.000 0.820 238 L CB 1.815 44.021 42.059 0.244 0.000 1.247 238 L HN 0.528 nan 8.230 nan 0.000 0.416 239 T N 2.333 116.936 114.554 0.082 0.000 2.906 239 T HA 0.339 4.688 4.350 -0.000 0.000 0.302 239 T C -2.618 172.083 174.700 0.002 0.000 1.002 239 T CA -1.541 60.588 62.100 0.048 0.000 0.988 239 T CB 1.655 70.545 68.868 0.038 0.000 0.972 239 T HN 0.206 nan 8.240 nan 0.000 0.447 240 P HA 0.303 nan 4.420 nan 0.000 0.264 240 P C -0.887 176.213 177.300 -0.334 0.000 1.179 240 P CA 0.101 63.096 63.100 -0.174 0.000 0.763 240 P CB 0.400 32.030 31.700 -0.117 0.000 0.806 241 A N 3.024 125.532 122.820 -0.521 0.000 2.423 241 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 241 A C -1.663 175.432 177.584 -0.816 0.000 1.104 241 A CA -0.443 51.296 52.037 -0.496 0.000 0.757 241 A CB 1.058 19.931 19.000 -0.212 0.000 1.313 241 A HN 0.430 nan 8.150 nan 0.000 0.423 242 Y N -0.185 120.138 120.300 0.039 0.000 2.425 242 Y HA 0.543 5.092 4.550 -0.000 0.000 0.344 242 Y C -0.138 175.810 175.900 0.080 0.000 0.969 242 Y CA -0.620 57.521 58.100 0.068 0.000 1.052 242 Y CB 1.605 40.091 38.460 0.043 0.000 1.215 242 Y HN 0.736 nan 8.280 nan 0.000 0.451 243 F N 0.000 120.017 119.950 0.112 0.000 2.286 243 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 243 F CA 0.000 58.047 58.000 0.078 0.000 1.383 243 F CB 0.000 39.035 39.000 0.059 0.000 1.145 243 F HN 0.000 nan 8.300 nan 0.000 0.574