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 2qg4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS TVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHXXXXXDDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 F N 3.425 123.354 119.950 -0.037 0.000 2.420 2 F HA 0.651 5.177 4.527 -0.001 0.000 0.352 2 F C 0.237 176.044 175.800 0.010 0.000 1.108 2 F CA -0.480 57.500 58.000 -0.033 0.000 1.162 2 F CB 0.660 39.623 39.000 -0.063 0.000 1.118 2 F HN 0.467 nan 8.300 nan 0.000 0.510 3 E N 6.780 126.539 120.200 -0.736 0.000 2.151 3 E HA 0.324 4.673 4.350 -0.001 0.000 0.275 3 E C -0.588 175.539 176.600 -0.787 0.000 0.936 3 E CA -0.653 55.427 56.400 -0.533 0.000 0.777 3 E CB 1.654 31.187 29.700 -0.279 0.000 1.108 3 E HN 0.573 nan 8.360 nan 0.000 0.401 4 I N 3.661 123.992 120.570 -0.399 0.000 2.452 4 I HA 0.009 4.178 4.170 -0.001 0.000 0.287 4 I C 1.094 177.116 176.117 -0.159 0.000 1.079 4 I CA 0.556 61.727 61.300 -0.215 0.000 1.387 4 I CB 0.503 38.485 38.000 -0.029 0.000 1.404 4 I HN 0.508 nan 8.210 nan 0.000 0.522 5 K N 4.761 125.080 120.400 -0.135 0.000 2.464 5 K HA 0.273 4.592 4.320 -0.001 0.000 0.206 5 K C -0.135 176.431 176.600 -0.057 0.000 1.186 5 K CA 0.082 56.314 56.287 -0.092 0.000 0.990 5 K CB 0.764 33.206 32.500 -0.097 0.000 1.003 5 K HN 0.433 nan 8.250 nan 0.000 0.562 6 K N 1.471 121.845 120.400 -0.042 0.000 2.471 6 K HA 0.447 4.766 4.320 -0.001 0.000 0.252 6 K C -1.096 175.487 176.600 -0.028 0.000 0.938 6 K CA -0.397 55.871 56.287 -0.031 0.000 0.796 6 K CB 2.446 34.929 32.500 -0.028 0.000 1.161 6 K HN -0.077 nan 8.250 nan 0.000 0.425 7 I N 2.098 122.652 120.570 -0.027 0.000 2.433 7 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 7 I C -0.422 175.693 176.117 -0.003 0.000 1.001 7 I CA -1.000 60.287 61.300 -0.022 0.000 1.119 7 I CB 1.760 39.766 38.000 0.010 0.000 1.289 7 I HN 0.604 nan 8.210 nan 0.000 0.438 8 C N 6.663 125.963 119.300 -0.001 0.000 2.329 8 C HA 0.653 5.113 4.460 -0.001 0.000 0.329 8 C C -0.078 174.970 174.990 0.095 0.000 1.275 8 C CA -0.553 58.477 59.018 0.021 0.000 1.726 8 C CB 0.388 28.129 27.740 0.002 0.000 2.291 8 C HN 0.949 nan 8.230 nan 0.000 0.514 9 C N 8.132 127.491 119.300 0.098 0.000 2.340 9 C HA 0.637 5.097 4.460 -0.001 0.000 0.323 9 C C -0.288 174.748 174.990 0.077 0.000 1.260 9 C CA -0.700 58.408 59.018 0.151 0.000 1.464 9 C CB -0.743 27.056 27.740 0.098 0.000 2.156 9 C HN 0.838 nan 8.230 nan 0.000 0.476 10 I N 6.420 127.051 120.570 0.101 0.000 2.301 10 I HA 0.561 4.730 4.170 -0.001 0.000 0.292 10 I C 0.833 176.992 176.117 0.070 0.000 1.046 10 I CA 0.741 62.089 61.300 0.080 0.000 1.282 10 I CB 0.614 38.669 38.000 0.091 0.000 1.409 10 I HN 1.079 nan 8.210 nan 0.000 0.484 11 G N 4.611 113.444 108.800 0.056 0.000 3.435 11 G HA2 0.158 4.117 3.960 -0.001 0.000 0.683 11 G HA3 0.158 4.117 3.960 -0.001 0.000 0.683 11 G C -0.440 174.485 174.900 0.041 0.000 1.189 11 G CA -0.373 44.758 45.100 0.051 0.000 1.069 11 G HN 0.908 nan 8.290 nan 0.000 0.508 12 A N 1.645 124.516 122.820 0.084 0.000 3.106 12 A HA 0.812 5.131 4.320 -0.001 0.000 0.306 12 A C 1.261 179.024 177.584 0.299 0.000 1.192 12 A CA 1.035 53.125 52.037 0.087 0.000 0.994 12 A CB -0.110 18.955 19.000 0.108 0.000 1.107 12 A HN 1.971 nan 8.150 nan 0.000 0.585 13 G N -1.295 107.633 108.800 0.214 0.000 2.773 13 G HA2 0.377 4.336 3.960 -0.001 0.000 0.186 13 G HA3 0.377 4.336 3.960 -0.001 0.000 0.186 13 G C 0.474 175.529 174.900 0.259 0.000 1.411 13 G CA -0.253 45.000 45.100 0.256 0.000 1.054 13 G HN 0.262 nan 8.290 nan 0.000 0.579 14 Y N -1.104 119.300 120.300 0.174 0.000 2.403 14 Y HA -0.016 4.534 4.550 -0.001 0.000 0.291 14 Y C 2.689 178.648 175.900 0.098 0.000 1.143 14 Y CA 0.752 58.941 58.100 0.148 0.000 1.257 14 Y CB -0.055 38.461 38.460 0.094 0.000 0.984 14 Y HN 0.053 nan 8.280 nan 0.000 0.550 15 V N -1.632 118.396 119.914 0.189 0.000 2.490 15 V HA -0.008 4.111 4.120 -0.001 0.000 0.238 15 V C 2.449 178.537 176.094 -0.011 0.000 1.056 15 V CA 1.443 63.783 62.300 0.067 0.000 1.075 15 V CB -1.053 30.779 31.823 0.015 0.000 0.746 15 V HN 0.383 nan 8.190 nan 0.000 0.479 16 G N 0.370 109.157 108.800 -0.021 0.000 2.446 16 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 16 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 16 G C 1.607 176.404 174.900 -0.171 0.000 1.168 16 G CA 1.182 46.221 45.100 -0.100 0.000 0.771 16 G HN 0.578 nan 8.290 nan 0.000 0.551 17 G N 1.562 110.246 108.800 -0.193 0.000 2.453 17 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.215 17 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.215 17 G C 0.079 174.842 174.900 -0.229 0.000 1.201 17 G CA 1.314 46.106 45.100 -0.513 0.000 0.784 17 G HN 0.423 nan 8.290 nan 0.000 0.545 18 P HA -0.073 nan 4.420 nan 0.000 0.216 18 P C 2.394 179.671 177.300 -0.039 0.000 1.153 18 P CA 2.464 65.573 63.100 0.016 0.000 0.848 18 P CB -0.388 31.359 31.700 0.078 0.000 0.787 19 T N -3.270 111.249 114.554 -0.059 0.000 2.720 19 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 19 T C 1.976 176.610 174.700 -0.109 0.000 1.037 19 T CA 1.586 63.644 62.100 -0.071 0.000 1.144 19 T CB -1.726 67.050 68.868 -0.153 0.000 0.864 19 T HN 0.061 nan 8.240 nan 0.000 0.444 20 C N 1.442 120.644 119.300 -0.164 0.000 2.440 20 C HA 0.064 4.523 4.460 -0.001 0.000 0.278 20 C C 3.417 178.301 174.990 -0.176 0.000 1.295 20 C CA 0.874 59.789 59.018 -0.171 0.000 1.738 20 C CB -1.324 26.278 27.740 -0.230 0.000 1.987 20 C HN 0.642 nan 8.230 nan 0.000 0.492 21 S N 0.787 116.394 115.700 -0.155 0.000 2.368 21 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 21 S C 1.896 176.420 174.600 -0.128 0.000 1.030 21 S CA 1.428 59.561 58.200 -0.112 0.000 0.999 21 S CB -0.338 62.843 63.200 -0.031 0.000 0.844 21 S HN 0.491 nan 8.310 nan 0.000 0.459 22 V N 2.060 121.881 119.914 -0.155 0.000 2.307 22 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 22 V C 2.077 177.912 176.094 -0.431 0.000 1.045 22 V CA 1.426 63.576 62.300 -0.249 0.000 1.024 22 V CB -0.682 31.024 31.823 -0.195 0.000 0.651 22 V HN 0.415 nan 8.190 nan 0.000 0.449 23 I N 0.593 120.953 120.570 -0.350 0.000 2.151 23 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 23 I C 2.668 178.600 176.117 -0.308 0.000 1.080 23 I CA 1.811 62.886 61.300 -0.374 0.000 1.339 23 I CB -0.610 37.320 38.000 -0.117 0.000 1.039 23 I HN 0.299 nan 8.210 nan 0.000 0.409 24 A N -0.188 122.509 122.820 -0.205 0.000 1.877 24 A HA -0.321 3.999 4.320 -0.001 0.000 0.216 24 A C 2.183 179.679 177.584 -0.147 0.000 1.186 24 A CA 2.189 54.129 52.037 -0.161 0.000 0.620 24 A CB -1.090 17.821 19.000 -0.149 0.000 0.822 24 A HN 0.533 nan 8.150 nan 0.000 0.443 25 H N -0.937 117.991 119.070 -0.237 0.000 2.353 25 H HA -0.109 4.446 4.556 -0.001 0.000 0.298 25 H C 1.753 176.940 175.328 -0.235 0.000 1.103 25 H CA 2.352 58.271 56.048 -0.215 0.000 1.293 25 H CB -0.033 29.597 29.762 -0.221 0.000 1.372 25 H HN 0.333 nan 8.280 nan 0.000 0.501 26 M N -1.006 118.402 119.600 -0.319 0.000 2.509 26 M HA 0.120 4.599 4.480 -0.001 0.000 0.250 26 M C 0.247 176.459 176.300 -0.147 0.000 1.132 26 M CA 0.294 55.405 55.300 -0.314 0.000 1.080 26 M CB -0.119 32.065 32.600 -0.693 0.000 1.408 26 M HN 0.264 nan 8.290 nan 0.000 0.484 27 C N 1.813 120.986 119.300 -0.212 0.000 3.335 27 C HA 0.299 4.759 4.460 -0.001 0.000 0.217 27 C C -1.172 173.737 174.990 -0.136 0.000 1.330 27 C CA -1.004 57.886 59.018 -0.213 0.000 1.470 27 C CB -0.010 27.482 27.740 -0.413 0.000 1.806 27 C HN 0.216 nan 8.230 nan 0.000 0.468 28 P HA -0.188 nan 4.420 nan 0.000 0.219 28 P C 1.537 178.811 177.300 -0.044 0.000 1.146 28 P CA 1.616 64.674 63.100 -0.071 0.000 0.808 28 P CB 0.187 31.852 31.700 -0.058 0.000 0.779 29 E N 0.002 120.186 120.200 -0.026 0.000 2.481 29 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 29 E C 0.545 177.127 176.600 -0.031 0.000 1.047 29 E CA 0.211 56.602 56.400 -0.015 0.000 0.867 29 E CB -0.397 29.309 29.700 0.012 0.000 0.858 29 E HN 0.280 nan 8.360 nan 0.000 0.513 30 I N 2.123 122.656 120.570 -0.061 0.000 2.353 30 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 30 I C 0.610 176.704 176.117 -0.039 0.000 0.992 30 I CA -0.809 60.450 61.300 -0.067 0.000 1.268 30 I CB 1.350 39.281 38.000 -0.114 0.000 1.387 30 I HN -0.130 nan 8.210 nan 0.000 0.478 31 R N 5.518 126.011 120.500 -0.012 0.000 2.340 31 R HA 0.537 4.877 4.340 -0.001 0.000 0.300 31 R C -1.398 174.911 176.300 0.015 0.000 1.069 31 R CA -0.327 55.795 56.100 0.037 0.000 0.984 31 R CB 1.057 31.377 30.300 0.034 0.000 1.003 31 R HN 0.475 nan 8.270 nan 0.000 0.459 32 V N 3.865 123.797 119.914 0.031 0.000 2.447 32 V HA 0.262 4.382 4.120 -0.001 0.000 0.292 32 V C -0.555 175.511 176.094 -0.047 0.000 1.021 32 V CA -0.773 61.509 62.300 -0.031 0.000 0.850 32 V CB 1.822 33.589 31.823 -0.093 0.000 1.005 32 V HN 0.804 nan 8.190 nan 0.000 0.426 33 T N 4.299 118.825 114.554 -0.047 0.000 2.770 33 T HA 0.556 4.906 4.350 -0.001 0.000 0.283 33 T C -0.196 174.425 174.700 -0.132 0.000 0.988 33 T CA -0.428 61.627 62.100 -0.075 0.000 0.957 33 T CB 1.630 70.477 68.868 -0.035 0.000 0.930 33 T HN 0.347 nan 8.240 nan 0.000 0.443 34 V N 4.741 124.496 119.914 -0.265 0.000 2.370 34 V HA 0.604 4.723 4.120 -0.001 0.000 0.279 34 V C 0.368 176.424 176.094 -0.064 0.000 1.029 34 V CA -0.784 61.386 62.300 -0.216 0.000 0.870 34 V CB 0.897 32.467 31.823 -0.421 0.000 0.984 34 V HN 0.799 nan 8.190 nan 0.000 0.451 35 V N 1.037 120.950 119.914 -0.001 0.000 3.046 35 V HA 0.878 4.997 4.120 -0.001 0.000 0.316 35 V C -0.924 175.212 176.094 0.071 0.000 1.104 35 V CA -0.496 61.833 62.300 0.049 0.000 1.006 35 V CB 2.313 34.160 31.823 0.040 0.000 1.058 35 V HN 0.831 nan 8.190 nan 0.000 0.440 36 D N -0.032 120.422 120.400 0.090 0.000 2.663 36 D HA 0.279 4.918 4.640 -0.001 0.000 0.233 36 D C 0.439 176.793 176.300 0.090 0.000 1.240 36 D CA 0.151 54.209 54.000 0.096 0.000 0.774 36 D CB 2.640 43.516 40.800 0.127 0.000 1.443 36 D HN 0.737 nan 8.370 nan 0.000 0.441 37 V N 0.641 120.605 119.914 0.083 0.000 2.667 37 V HA 0.072 4.192 4.120 -0.001 0.000 0.252 37 V C 0.959 177.098 176.094 0.075 0.000 1.065 37 V CA 0.665 63.012 62.300 0.078 0.000 1.083 37 V CB -0.473 31.400 31.823 0.083 0.000 0.692 37 V HN 0.409 nan 8.190 nan 0.000 0.468 38 N N 1.875 120.622 118.700 0.079 0.000 2.402 38 N HA 0.008 4.748 4.740 -0.001 0.000 0.259 38 N C 0.980 176.539 175.510 0.082 0.000 1.167 38 N CA 0.538 53.631 53.050 0.073 0.000 0.949 38 N CB 0.850 39.379 38.487 0.071 0.000 1.212 38 N HN 0.653 nan 8.380 nan 0.000 0.493 39 E N 2.113 122.352 120.200 0.066 0.000 2.047 39 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 39 E C 1.311 177.944 176.600 0.055 0.000 0.987 39 E CA 0.917 57.356 56.400 0.065 0.000 0.799 39 E CB 0.073 29.803 29.700 0.050 0.000 0.752 39 E HN 0.616 nan 8.360 nan 0.000 0.449 40 S N 0.304 116.025 115.700 0.035 0.000 2.383 40 S HA -0.240 4.230 4.470 -0.001 0.000 0.229 40 S C 2.083 176.682 174.600 -0.002 0.000 1.030 40 S CA 1.717 59.923 58.200 0.011 0.000 1.002 40 S CB -0.277 62.923 63.200 0.000 0.000 0.829 40 S HN 0.284 nan 8.310 nan 0.000 0.467 41 R N -0.003 120.511 120.500 0.023 0.000 2.075 41 R HA 0.032 4.371 4.340 -0.001 0.000 0.232 41 R C 2.175 178.544 176.300 0.115 0.000 1.126 41 R CA 1.515 57.624 56.100 0.016 0.000 0.963 41 R CB -0.297 30.051 30.300 0.079 0.000 0.858 41 R HN 0.399 nan 8.270 nan 0.000 0.435 42 I N 1.876 122.563 120.570 0.195 0.000 2.179 42 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 42 I C 1.600 177.815 176.117 0.164 0.000 1.088 42 I CA 1.326 62.786 61.300 0.267 0.000 1.357 42 I CB -1.344 36.784 38.000 0.214 0.000 1.051 42 I HN 0.267 nan 8.210 nan 0.000 0.409 43 N N 1.421 120.173 118.700 0.085 0.000 2.094 43 N HA -0.160 4.580 4.740 -0.001 0.000 0.191 43 N C 1.887 177.385 175.510 -0.021 0.000 1.023 43 N CA 1.732 54.805 53.050 0.039 0.000 0.857 43 N CB -0.347 38.153 38.487 0.022 0.000 1.013 43 N HN 0.381 nan 8.380 nan 0.000 0.426 44 A N -0.159 122.609 122.820 -0.088 0.000 1.933 44 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 44 A C 2.048 179.460 177.584 -0.286 0.000 1.175 44 A CA 0.922 52.836 52.037 -0.204 0.000 0.628 44 A CB -1.061 17.764 19.000 -0.291 0.000 0.814 44 A HN 0.433 nan 8.150 nan 0.000 0.444 45 W N 0.283 121.380 121.300 -0.337 0.000 2.425 45 W HA -0.056 4.603 4.660 -0.001 0.000 0.277 45 W C 1.443 177.627 176.519 -0.558 0.000 1.231 45 W CA 0.795 57.729 57.345 -0.686 0.000 1.248 45 W CB 0.004 28.666 29.460 -1.331 0.000 1.117 45 W HN 0.301 nan 8.180 nan 0.000 0.568 46 N N -0.159 118.512 118.700 -0.049 0.000 2.270 46 N HA 0.002 4.741 4.740 -0.001 0.000 0.198 46 N C 0.374 175.889 175.510 0.007 0.000 1.117 46 N CA 0.616 53.688 53.050 0.037 0.000 0.845 46 N CB 0.082 38.637 38.487 0.114 0.000 0.980 46 N HN 0.011 nan 8.380 nan 0.000 0.486 47 S N -0.154 115.520 115.700 -0.042 0.000 2.747 47 S HA 0.543 5.013 4.470 -0.001 0.000 0.300 47 S C -2.100 172.468 174.600 -0.052 0.000 1.121 47 S CA -1.122 57.052 58.200 -0.043 0.000 0.995 47 S CB 2.093 65.256 63.200 -0.062 0.000 1.113 47 S HN -0.236 nan 8.310 nan 0.000 0.547 48 P HA 0.173 nan 4.420 nan 0.000 0.242 48 P C -0.350 176.914 177.300 -0.059 0.000 1.197 48 P CA 0.664 63.740 63.100 -0.039 0.000 0.765 48 P CB -0.078 31.606 31.700 -0.027 0.000 0.936 49 T N 0.662 115.163 114.554 -0.088 0.000 2.991 49 T HA 0.331 4.681 4.350 -0.001 0.000 0.347 49 T C 0.128 174.713 174.700 -0.192 0.000 1.122 49 T CA -0.612 61.421 62.100 -0.111 0.000 1.062 49 T CB 0.293 69.104 68.868 -0.094 0.000 1.043 49 T HN -0.129 nan 8.240 nan 0.000 0.491 50 L N 4.164 125.243 121.223 -0.239 0.000 2.499 50 L HA 0.156 4.495 4.340 -0.001 0.000 0.281 50 L C -0.671 175.882 176.870 -0.529 0.000 1.234 50 L CA -1.455 53.109 54.840 -0.461 0.000 0.839 50 L CB 0.391 42.178 42.059 -0.453 0.000 1.104 50 L HN 0.335 nan 8.230 nan 0.000 0.500 51 P HA -0.009 nan 4.420 nan 0.000 0.233 51 P C -0.074 176.934 177.300 -0.486 0.000 1.167 51 P CA 1.091 63.819 63.100 -0.620 0.000 0.770 51 P CB 0.061 31.301 31.700 -0.766 0.000 0.837 52 I N -5.249 114.984 120.570 -0.563 0.000 3.042 52 I HA 0.581 4.750 4.170 -0.001 0.000 0.310 52 I C -1.462 174.567 176.117 -0.147 0.000 1.117 52 I CA -1.847 59.225 61.300 -0.379 0.000 1.003 52 I CB 2.240 39.779 38.000 -0.768 0.000 1.228 52 I HN -0.350 nan 8.210 nan 0.000 0.443 53 Y N 2.334 122.591 120.300 -0.072 0.000 2.328 53 Y HA 0.692 5.241 4.550 -0.001 0.000 0.337 53 Y C -1.034 174.907 175.900 0.069 0.000 0.966 53 Y CA -0.410 57.688 58.100 -0.003 0.000 1.136 53 Y CB 1.291 39.776 38.460 0.042 0.000 1.170 53 Y HN 0.751 nan 8.280 nan 0.000 0.470 54 E N 8.088 127.863 120.200 -0.707 0.000 2.313 54 E HA 0.435 4.784 4.350 -0.001 0.000 0.280 54 E C -3.094 173.183 176.600 -0.539 0.000 0.898 54 E CA -2.555 53.552 56.400 -0.488 0.000 0.803 54 E CB 1.638 31.251 29.700 -0.145 0.000 1.286 54 E HN 0.335 nan 8.360 nan 0.000 0.401 55 P HA 0.151 nan 4.420 nan 0.000 0.262 55 P C 0.679 177.896 177.300 -0.138 0.000 1.182 55 P CA 1.524 64.470 63.100 -0.256 0.000 0.761 55 P CB 0.703 32.336 31.700 -0.113 0.000 0.795 56 G N 2.265 111.011 108.800 -0.090 0.000 2.205 56 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.261 56 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.261 56 G C 0.711 175.568 174.900 -0.071 0.000 0.980 56 G CA 0.338 45.400 45.100 -0.064 0.000 0.632 56 G HN 0.560 nan 8.290 nan 0.000 0.533 57 L N 1.185 122.363 121.223 -0.076 0.000 2.056 57 L HA 0.239 4.579 4.340 -0.001 0.000 0.207 57 L C 2.595 179.461 176.870 -0.006 0.000 1.078 57 L CA 3.156 57.976 54.840 -0.033 0.000 0.749 57 L CB -0.550 41.499 42.059 -0.016 0.000 0.901 57 L HN 0.368 nan 8.230 nan 0.000 0.433 58 K N -0.621 119.770 120.400 -0.015 0.000 2.063 58 K HA -0.245 4.075 4.320 -0.001 0.000 0.208 58 K C 1.877 178.479 176.600 0.003 0.000 1.048 58 K CA 1.915 58.204 56.287 0.003 0.000 0.928 58 K CB 0.013 32.514 32.500 0.002 0.000 0.713 58 K HN 0.363 nan 8.250 nan 0.000 0.442 59 E N 0.072 120.263 120.200 -0.015 0.000 2.072 59 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 59 E C 1.921 178.496 176.600 -0.041 0.000 0.985 59 E CA 1.115 57.502 56.400 -0.021 0.000 0.801 59 E CB -0.055 29.628 29.700 -0.029 0.000 0.750 59 E HN 0.073 nan 8.360 nan 0.000 0.452 60 V N 0.216 120.074 119.914 -0.093 0.000 2.307 60 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 60 V C 2.243 178.321 176.094 -0.028 0.000 1.045 60 V CA 1.362 63.565 62.300 -0.162 0.000 1.024 60 V CB -0.564 31.115 31.823 -0.240 0.000 0.651 60 V HN 0.127 nan 8.190 nan 0.000 0.449 61 V N 0.112 120.044 119.914 0.029 0.000 2.282 61 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 61 V C 2.406 178.544 176.094 0.074 0.000 1.057 61 V CA 2.339 64.702 62.300 0.105 0.000 1.032 61 V CB -0.711 31.219 31.823 0.178 0.000 0.645 61 V HN 0.620 nan 8.190 nan 0.000 0.447 62 E N 0.346 120.573 120.200 0.046 0.000 2.274 62 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 62 E C 2.272 178.886 176.600 0.023 0.000 0.996 62 E CA 1.187 57.605 56.400 0.031 0.000 0.840 62 E CB -0.148 29.565 29.700 0.022 0.000 0.772 62 E HN 0.775 nan 8.360 nan 0.000 0.491 63 S N -0.635 115.086 115.700 0.036 0.000 2.453 63 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 63 S C 1.884 176.494 174.600 0.017 0.000 1.005 63 S CA 0.574 58.803 58.200 0.048 0.000 0.949 63 S CB 0.035 63.312 63.200 0.127 0.000 0.774 63 S HN 0.261 nan 8.310 nan 0.000 0.510 64 C N 0.019 119.316 119.300 -0.004 0.000 3.294 64 C HA 0.457 4.916 4.460 -0.001 0.000 0.441 64 C C 1.104 175.999 174.990 -0.158 0.000 1.364 64 C CA -0.906 58.071 59.018 -0.070 0.000 2.059 64 C CB -0.742 26.960 27.740 -0.064 0.000 2.925 64 C HN 0.544 nan 8.230 nan 0.000 0.633 65 R N 1.188 121.624 120.500 -0.106 0.000 2.484 65 R HA 0.372 4.711 4.340 -0.001 0.000 0.293 65 R C 1.328 177.477 176.300 -0.253 0.000 1.023 65 R CA 1.465 57.471 56.100 -0.158 0.000 1.037 65 R CB -0.089 30.240 30.300 0.048 0.000 0.951 65 R HN 0.628 nan 8.270 nan 0.000 0.418 66 G N 3.265 111.726 108.800 -0.566 0.000 2.205 66 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.261 66 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.261 66 G C 0.629 175.341 174.900 -0.314 0.000 0.980 66 G CA 0.724 45.558 45.100 -0.443 0.000 0.632 66 G HN 0.644 nan 8.290 nan 0.000 0.533 67 K N -0.069 120.128 120.400 -0.340 0.000 2.167 67 K HA 0.119 4.439 4.320 -0.001 0.000 0.214 67 K C 1.784 178.331 176.600 -0.089 0.000 1.024 67 K CA 0.962 57.171 56.287 -0.130 0.000 0.951 67 K CB -0.153 32.291 32.500 -0.094 0.000 0.907 67 K HN 0.380 nan 8.250 nan 0.000 0.459 68 N N 0.496 119.092 118.700 -0.173 0.000 2.160 68 N HA 0.051 4.791 4.740 -0.001 0.000 0.226 68 N C -0.612 174.812 175.510 -0.144 0.000 1.256 68 N CA -0.165 52.871 53.050 -0.024 0.000 0.890 68 N CB 0.387 38.864 38.487 -0.017 0.000 1.116 68 N HN 0.032 nan 8.380 nan 0.000 0.517 69 L N 0.811 121.733 121.223 -0.503 0.000 2.319 69 L HA 0.653 4.992 4.340 -0.001 0.000 0.281 69 L C -1.770 174.578 176.870 -0.869 0.000 1.005 69 L CA -0.577 53.959 54.840 -0.506 0.000 0.828 69 L CB 0.788 42.631 42.059 -0.361 0.000 1.227 69 L HN -0.074 nan 8.230 nan 0.000 0.415 70 F N 4.468 124.176 119.950 -0.404 0.000 2.563 70 F HA 0.625 5.152 4.527 -0.001 0.000 0.316 70 F C -0.824 174.630 175.800 -0.577 0.000 1.076 70 F CA -0.435 57.381 58.000 -0.306 0.000 0.921 70 F CB 1.917 40.829 39.000 -0.147 0.000 1.209 70 F HN 0.174 nan 8.300 nan 0.000 0.462 71 F N 1.244 121.264 119.950 0.118 0.000 2.507 71 F HA 0.630 5.156 4.527 -0.001 0.000 0.328 71 F C 0.034 175.888 175.800 0.090 0.000 1.136 71 F CA -0.593 57.432 58.000 0.041 0.000 0.930 71 F CB 2.084 41.103 39.000 0.032 0.000 1.166 71 F HN 0.376 nan 8.300 nan 0.000 0.436 72 S N 0.191 116.013 115.700 0.204 0.000 2.579 72 S HA 0.461 4.930 4.470 -0.001 0.000 0.272 72 S C 0.377 175.046 174.600 0.114 0.000 1.141 72 S CA -0.134 58.151 58.200 0.142 0.000 0.843 72 S CB 1.463 64.715 63.200 0.086 0.000 1.122 72 S HN 0.725 nan 8.310 nan 0.000 0.468 73 T N -0.050 114.561 114.554 0.094 0.000 3.081 73 T HA 0.190 4.540 4.350 -0.001 0.000 0.250 73 T C 0.593 175.325 174.700 0.055 0.000 1.100 73 T CA 0.072 62.218 62.100 0.076 0.000 1.038 73 T CB -0.419 68.493 68.868 0.072 0.000 0.962 73 T HN 0.402 nan 8.240 nan 0.000 0.516 74 N N 1.643 120.370 118.700 0.044 0.000 2.819 74 N HA 0.229 4.969 4.740 -0.001 0.000 0.284 74 N C 0.743 176.265 175.510 0.020 0.000 1.196 74 N CA -0.381 52.685 53.050 0.025 0.000 1.114 74 N CB -0.617 37.877 38.487 0.011 0.000 1.437 74 N HN 0.451 nan 8.380 nan 0.000 0.518 75 I N 0.610 121.197 120.570 0.028 0.000 2.252 75 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 75 I C 1.351 177.478 176.117 0.016 0.000 1.102 75 I CA 0.804 62.121 61.300 0.029 0.000 1.385 75 I CB 0.064 38.090 38.000 0.042 0.000 1.064 75 I HN 0.271 nan 8.210 nan 0.000 0.414 76 D N 0.943 121.351 120.400 0.014 0.000 2.104 76 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 76 D C 1.769 178.064 176.300 -0.007 0.000 0.994 76 D CA 1.372 55.375 54.000 0.005 0.000 0.830 76 D CB -0.411 40.393 40.800 0.005 0.000 0.959 76 D HN 0.282 nan 8.370 nan 0.000 0.452 77 D N 0.062 120.455 120.400 -0.012 0.000 2.183 77 D HA -0.010 4.630 4.640 -0.001 0.000 0.203 77 D C 1.980 178.260 176.300 -0.033 0.000 0.969 77 D CA 0.922 54.907 54.000 -0.025 0.000 0.842 77 D CB -0.196 40.586 40.800 -0.030 0.000 0.957 77 D HN 0.130 nan 8.370 nan 0.000 0.484 78 A N 0.669 123.473 122.820 -0.027 0.000 1.898 78 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 78 A C 2.328 179.897 177.584 -0.026 0.000 1.181 78 A CA 0.796 52.814 52.037 -0.031 0.000 0.620 78 A CB -0.624 18.365 19.000 -0.019 0.000 0.819 78 A HN 0.167 nan 8.150 nan 0.000 0.442 79 I N -0.495 120.064 120.570 -0.017 0.000 2.142 79 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 79 I C 2.530 178.626 176.117 -0.036 0.000 1.078 79 I CA 1.848 63.134 61.300 -0.023 0.000 1.343 79 I CB -0.285 37.707 38.000 -0.014 0.000 1.046 79 I HN 0.360 nan 8.210 nan 0.000 0.405 80 K N 0.803 121.183 120.400 -0.032 0.000 2.089 80 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 80 K C 1.785 178.366 176.600 -0.032 0.000 1.048 80 K CA 1.669 57.935 56.287 -0.034 0.000 0.926 80 K CB 0.057 32.540 32.500 -0.029 0.000 0.714 80 K HN 0.262 nan 8.250 nan 0.000 0.448 81 E N -0.185 119.995 120.200 -0.033 0.000 2.442 81 E HA 0.060 4.409 4.350 -0.001 0.000 0.195 81 E C 0.167 176.754 176.600 -0.021 0.000 1.030 81 E CA 0.231 56.613 56.400 -0.030 0.000 0.869 81 E CB 0.390 30.062 29.700 -0.047 0.000 0.857 81 E HN 0.328 nan 8.360 nan 0.000 0.505 82 A N 1.525 124.330 122.820 -0.025 0.000 2.371 82 A HA 0.119 4.438 4.320 -0.001 0.000 0.257 82 A C 0.619 178.204 177.584 0.003 0.000 1.089 82 A CA -0.329 51.696 52.037 -0.021 0.000 0.794 82 A CB 0.510 19.489 19.000 -0.035 0.000 1.029 82 A HN -0.142 nan 8.150 nan 0.000 0.488 83 D N 0.222 120.645 120.400 0.038 0.000 2.216 83 D HA 0.069 4.708 4.640 -0.001 0.000 0.208 83 D C 0.189 176.517 176.300 0.047 0.000 0.960 83 D CA 1.071 55.156 54.000 0.142 0.000 0.861 83 D CB 0.137 41.076 40.800 0.232 0.000 0.985 83 D HN 0.409 nan 8.370 nan 0.000 0.493 84 L N 0.702 121.903 121.223 -0.036 0.000 2.386 84 L HA 0.396 4.736 4.340 -0.001 0.000 0.271 84 L C -1.444 175.321 176.870 -0.175 0.000 0.993 84 L CA -0.594 54.156 54.840 -0.150 0.000 0.819 84 L CB 2.456 44.377 42.059 -0.230 0.000 1.294 84 L HN -0.357 nan 8.230 nan 0.000 0.414 85 V N 4.955 124.758 119.914 -0.185 0.000 2.376 85 V HA 0.383 4.503 4.120 -0.001 0.000 0.287 85 V C -0.462 175.574 176.094 -0.096 0.000 1.015 85 V CA -0.414 61.829 62.300 -0.094 0.000 0.834 85 V CB 1.103 32.908 31.823 -0.030 0.000 1.001 85 V HN 0.485 nan 8.190 nan 0.000 0.428 86 F N 4.587 124.548 119.950 0.018 0.000 2.443 86 F HA 0.454 4.980 4.527 -0.001 0.000 0.353 86 F C 0.585 176.405 175.800 0.033 0.000 1.101 86 F CA -0.426 57.590 58.000 0.027 0.000 1.226 86 F CB 0.846 39.858 39.000 0.020 0.000 1.140 86 F HN 0.287 nan 8.300 nan 0.000 0.557 87 I N 2.995 123.722 120.570 0.261 0.000 2.297 87 I HA 0.171 4.340 4.170 -0.001 0.000 0.291 87 I C 0.155 176.357 176.117 0.143 0.000 1.033 87 I CA 0.168 61.569 61.300 0.169 0.000 1.253 87 I CB 0.654 38.732 38.000 0.129 0.000 1.396 87 I HN 0.506 nan 8.210 nan 0.000 0.476 88 S N 4.787 120.547 115.700 0.100 0.000 2.902 88 S HA 0.156 4.626 4.470 -0.001 0.000 0.250 88 S C 0.084 174.706 174.600 0.037 0.000 1.046 88 S CA -0.517 57.708 58.200 0.041 0.000 1.069 88 S CB 0.327 63.517 63.200 -0.017 0.000 0.967 88 S HN 0.483 nan 8.310 nan 0.000 0.530 89 V N 0.755 120.701 119.914 0.053 0.000 3.170 89 V HA 0.569 4.689 4.120 -0.001 0.000 0.309 89 V C 0.110 176.208 176.094 0.008 0.000 1.071 89 V CA -1.265 61.052 62.300 0.029 0.000 1.063 89 V CB 0.468 32.332 31.823 0.068 0.000 1.123 89 V HN 0.494 nan 8.190 nan 0.000 0.464 90 N N 1.065 119.718 118.700 -0.078 0.000 2.508 90 N HA 0.178 4.917 4.740 -0.001 0.000 0.264 90 N C 0.043 175.575 175.510 0.036 0.000 1.216 90 N CA 0.282 53.289 53.050 -0.072 0.000 0.943 90 N CB 0.814 39.200 38.487 -0.168 0.000 1.113 90 N HN 1.033 nan 8.380 nan 0.000 0.447 91 T N -2.934 111.654 114.554 0.058 0.000 3.504 91 T HA 0.321 4.671 4.350 -0.001 0.000 0.286 91 T C -2.624 172.120 174.700 0.073 0.000 1.530 91 T CA -1.411 60.750 62.100 0.101 0.000 1.652 91 T CB 0.714 69.624 68.868 0.070 0.000 0.895 91 T HN 0.388 nan 8.240 nan 0.000 0.674 92 P HA 0.241 nan 4.420 nan 0.000 0.274 92 P C -0.036 177.285 177.300 0.035 0.000 1.256 92 P CA -0.109 63.030 63.100 0.065 0.000 0.795 92 P CB 0.551 32.310 31.700 0.099 0.000 1.038 93 T N 1.538 116.096 114.554 0.007 0.000 2.916 93 T HA 0.061 4.411 4.350 -0.001 0.000 0.303 93 T C 0.564 175.217 174.700 -0.078 0.000 1.025 93 T CA -0.062 62.011 62.100 -0.045 0.000 1.142 93 T CB -0.121 68.728 68.868 -0.032 0.000 0.947 93 T HN 0.229 nan 8.240 nan 0.000 0.544 94 K N 2.395 122.676 120.400 -0.197 0.000 2.451 94 K HA 0.071 4.390 4.320 -0.001 0.000 0.280 94 K C 1.204 177.631 176.600 -0.288 0.000 1.020 94 K CA 0.085 56.140 56.287 -0.387 0.000 1.008 94 K CB 0.306 32.452 32.500 -0.590 0.000 0.917 94 K HN 0.725 nan 8.250 nan 0.000 0.478 95 T N 0.091 114.530 114.554 -0.191 0.000 3.214 95 T HA 0.178 4.527 4.350 -0.001 0.000 0.264 95 T C -0.475 174.287 174.700 0.103 0.000 1.012 95 T CA -0.511 61.595 62.100 0.010 0.000 0.901 95 T CB -0.559 68.382 68.868 0.122 0.000 1.070 95 T HN 0.588 nan 8.240 nan 0.000 0.561 96 Y N -2.768 117.524 120.300 -0.013 0.000 2.641 96 Y HA 0.647 5.197 4.550 -0.001 0.000 0.333 96 Y C 0.415 176.303 175.900 -0.019 0.000 1.174 96 Y CA -1.088 57.005 58.100 -0.011 0.000 1.057 96 Y CB 0.679 39.133 38.460 -0.010 0.000 1.322 96 Y HN 0.421 nan 8.280 nan 0.000 0.457 97 G N 1.650 110.534 108.800 0.139 0.000 2.598 97 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.244 97 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.244 97 G C -0.575 174.318 174.900 -0.012 0.000 1.302 97 G CA -0.370 44.780 45.100 0.083 0.000 0.903 97 G HN 0.822 nan 8.290 nan 0.000 0.575 98 M N 1.514 121.110 119.600 -0.006 0.000 2.252 98 M HA 0.371 4.851 4.480 -0.001 0.000 0.348 98 M C 1.669 177.918 176.300 -0.085 0.000 1.334 98 M CA 1.530 56.834 55.300 0.006 0.000 1.071 98 M CB -0.509 32.123 32.600 0.053 0.000 1.763 98 M HN 2.529 nan 8.290 nan 0.000 0.452 99 G N 2.671 111.444 108.800 -0.046 0.000 2.143 99 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.248 99 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.248 99 G C 0.294 175.033 174.900 -0.268 0.000 0.991 99 G CA 0.436 45.390 45.100 -0.243 0.000 0.689 99 G HN 0.765 nan 8.290 nan 0.000 0.522 100 K N 0.400 120.701 120.400 -0.165 0.000 2.504 100 K HA 0.312 4.632 4.320 -0.001 0.000 0.278 100 K C 1.652 178.197 176.600 -0.091 0.000 1.025 100 K CA 1.327 57.528 56.287 -0.143 0.000 1.093 100 K CB -0.480 31.982 32.500 -0.063 0.000 0.873 100 K HN 1.567 nan 8.250 nan 0.000 0.483 101 G N 3.603 112.347 108.800 -0.094 0.000 2.162 101 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 101 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 101 G C 0.607 175.481 174.900 -0.043 0.000 0.976 101 G CA 0.729 45.803 45.100 -0.043 0.000 0.655 101 G HN 0.765 nan 8.290 nan 0.000 0.533 102 R N -0.549 119.885 120.500 -0.110 0.000 4.126 102 R HA 0.581 4.921 4.340 -0.001 0.000 0.128 102 R C 1.395 177.554 176.300 -0.235 0.000 0.687 102 R CA 0.399 56.444 56.100 -0.091 0.000 1.049 102 R CB -0.301 30.002 30.300 0.005 0.000 1.559 102 R HN 0.748 nan 8.270 nan 0.000 0.455 103 A N 1.744 124.207 122.820 -0.595 0.000 2.498 103 A HA 0.570 4.889 4.320 -0.001 0.000 0.239 103 A C 0.158 177.542 177.584 -0.332 0.000 1.068 103 A CA 0.141 51.721 52.037 -0.763 0.000 0.766 103 A CB 0.048 18.358 19.000 -1.149 0.000 1.003 103 A HN 0.427 nan 8.150 nan 0.000 0.497 104 A N 2.083 124.790 122.820 -0.189 0.000 2.477 104 A HA 0.391 4.711 4.320 -0.001 0.000 0.246 104 A C 0.171 177.696 177.584 -0.099 0.000 1.078 104 A CA -0.064 51.919 52.037 -0.089 0.000 0.770 104 A CB 0.033 19.022 19.000 -0.019 0.000 1.011 104 A HN 0.810 nan 8.150 nan 0.000 0.494 105 D N 2.054 122.425 120.400 -0.048 0.000 2.313 105 D HA 0.386 5.025 4.640 -0.001 0.000 0.239 105 D C 0.322 176.647 176.300 0.041 0.000 1.142 105 D CA -0.064 53.921 54.000 -0.024 0.000 0.847 105 D CB 0.825 41.642 40.800 0.028 0.000 1.082 105 D HN 0.416 nan 8.370 nan 0.000 0.480 106 L N 4.037 125.265 121.223 0.008 0.000 2.728 106 L HA 0.095 4.435 4.340 -0.001 0.000 0.238 106 L C 2.232 179.097 176.870 -0.008 0.000 1.143 106 L CA -0.189 54.667 54.840 0.026 0.000 0.937 106 L CB 0.146 42.215 42.059 0.016 0.000 1.225 106 L HN 0.382 nan 8.230 nan 0.000 0.507 107 K N 0.034 120.374 120.400 -0.101 0.000 2.103 107 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 107 K C 1.613 178.095 176.600 -0.197 0.000 1.048 107 K CA 1.661 57.829 56.287 -0.198 0.000 0.930 107 K CB -0.502 31.808 32.500 -0.317 0.000 0.716 107 K HN 0.152 nan 8.250 nan 0.000 0.444 108 Y N 1.774 122.105 120.300 0.052 0.000 2.200 108 Y HA -0.088 4.462 4.550 -0.001 0.000 0.290 108 Y C 2.454 178.381 175.900 0.046 0.000 1.137 108 Y CA 0.584 58.714 58.100 0.050 0.000 1.163 108 Y CB -0.303 38.189 38.460 0.054 0.000 0.988 108 Y HN -0.045 nan 8.280 nan 0.000 0.518 109 I N 0.402 121.079 120.570 0.179 0.000 2.163 109 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 109 I C 2.395 178.552 176.117 0.066 0.000 1.085 109 I CA 1.862 63.228 61.300 0.109 0.000 1.347 109 I CB -1.092 36.955 38.000 0.079 0.000 1.044 109 I HN 0.340 nan 8.210 nan 0.000 0.408 110 E N 1.037 121.260 120.200 0.038 0.000 2.110 110 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 110 E C 2.301 178.924 176.600 0.038 0.000 0.988 110 E CA 1.358 57.769 56.400 0.018 0.000 0.804 110 E CB 0.017 29.717 29.700 0.000 0.000 0.745 110 E HN 0.421 nan 8.360 nan 0.000 0.458 111 A N 0.475 123.323 122.820 0.046 0.000 1.892 111 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 111 A C 2.498 180.134 177.584 0.087 0.000 1.188 111 A CA 1.655 53.730 52.037 0.063 0.000 0.631 111 A CB -1.120 17.926 19.000 0.077 0.000 0.822 111 A HN 0.558 nan 8.150 nan 0.000 0.447 112 C N -1.159 118.203 119.300 0.104 0.000 2.413 112 C HA 0.015 4.475 4.460 -0.001 0.000 0.276 112 C C 3.345 178.414 174.990 0.132 0.000 1.236 112 C CA 0.879 59.965 59.018 0.113 0.000 1.735 112 C CB -1.450 26.360 27.740 0.118 0.000 2.031 112 C HN 0.716 nan 8.230 nan 0.000 0.474 113 A N 0.595 123.486 122.820 0.119 0.000 1.902 113 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 113 A C 2.283 180.015 177.584 0.246 0.000 1.181 113 A CA 1.352 53.490 52.037 0.170 0.000 0.623 113 A CB -0.443 18.538 19.000 -0.030 0.000 0.818 113 A HN 0.592 nan 8.150 nan 0.000 0.443 114 R N -0.749 119.833 120.500 0.138 0.000 2.081 114 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 114 R C 2.352 178.716 176.300 0.106 0.000 1.131 114 R CA 1.553 57.724 56.100 0.118 0.000 0.960 114 R CB -0.539 29.804 30.300 0.072 0.000 0.856 114 R HN 0.613 nan 8.270 nan 0.000 0.436 115 R N 0.740 121.298 120.500 0.096 0.000 2.075 115 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 115 R C 2.371 178.708 176.300 0.060 0.000 1.126 115 R CA 0.958 57.100 56.100 0.070 0.000 0.963 115 R CB -0.180 30.160 30.300 0.067 0.000 0.858 115 R HN 0.115 nan 8.270 nan 0.000 0.435 116 I N -0.396 120.229 120.570 0.092 0.000 2.127 116 I HA -0.285 3.885 4.170 -0.001 0.000 0.241 116 I C 2.338 178.423 176.117 -0.053 0.000 1.075 116 I CA 1.228 62.553 61.300 0.041 0.000 1.334 116 I CB -0.345 37.723 38.000 0.113 0.000 1.040 116 I HN 0.099 nan 8.210 nan 0.000 0.405 117 V N 0.381 120.284 119.914 -0.018 0.000 2.490 117 V HA -0.312 3.808 4.120 -0.001 0.000 0.250 117 V C 2.416 178.477 176.094 -0.055 0.000 1.061 117 V CA 2.133 64.360 62.300 -0.121 0.000 1.064 117 V CB -0.362 31.467 31.823 0.009 0.000 0.670 117 V HN 0.536 nan 8.190 nan 0.000 0.461 118 Q N -0.307 119.493 119.800 -0.001 0.000 2.170 118 Q HA -0.172 4.167 4.340 -0.001 0.000 0.203 118 Q C 1.374 177.363 176.000 -0.018 0.000 0.976 118 Q CA 1.778 57.581 55.803 -0.000 0.000 0.858 118 Q CB -0.011 28.739 28.738 0.020 0.000 0.907 118 Q HN 0.659 nan 8.270 nan 0.000 0.433 119 N N -0.113 118.571 118.700 -0.027 0.000 2.204 119 N HA 0.131 4.870 4.740 -0.001 0.000 0.219 119 N C -0.994 174.485 175.510 -0.052 0.000 1.151 119 N CA 0.058 53.090 53.050 -0.030 0.000 0.867 119 N CB 1.272 39.749 38.487 -0.016 0.000 1.043 119 N HN -0.066 nan 8.380 nan 0.000 0.516 120 S N 0.486 116.137 115.700 -0.081 0.000 2.482 120 S HA 0.476 4.945 4.470 -0.001 0.000 0.303 120 S C -0.356 174.185 174.600 -0.097 0.000 1.091 120 S CA -0.736 57.399 58.200 -0.109 0.000 1.057 120 S CB 1.984 65.072 63.200 -0.188 0.000 1.031 120 S HN 0.134 nan 8.310 nan 0.000 0.485 121 N N 0.488 119.141 118.700 -0.078 0.000 2.405 121 N HA 0.668 5.407 4.740 -0.001 0.000 0.285 121 N C 0.403 175.884 175.510 -0.050 0.000 1.262 121 N CA 0.109 53.122 53.050 -0.060 0.000 0.773 121 N CB 2.013 40.478 38.487 -0.036 0.000 1.490 121 N HN 0.849 nan 8.380 nan 0.000 0.486 122 G N 0.563 109.345 108.800 -0.030 0.000 2.552 122 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.265 122 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.265 122 G C -0.825 174.081 174.900 0.010 0.000 1.234 122 G CA 0.075 45.180 45.100 0.007 0.000 0.944 122 G HN 0.582 nan 8.290 nan 0.000 0.568 123 Y N 2.730 122.971 120.300 -0.099 0.000 2.326 123 Y HA 0.675 5.224 4.550 -0.001 0.000 0.337 123 Y C 0.469 176.275 175.900 -0.157 0.000 1.023 123 Y CA -0.183 57.822 58.100 -0.160 0.000 1.143 123 Y CB 0.791 39.115 38.460 -0.227 0.000 1.183 123 Y HN 0.564 nan 8.280 nan 0.000 0.485 124 K N 6.726 126.679 120.400 -0.744 0.000 2.508 124 K HA 0.510 4.830 4.320 -0.001 0.000 0.260 124 K C -1.611 174.540 176.600 -0.749 0.000 0.949 124 K CA -0.898 55.021 56.287 -0.614 0.000 0.834 124 K CB 2.539 34.847 32.500 -0.321 0.000 1.365 124 K HN 0.587 nan 8.250 nan 0.000 0.437 125 I N 2.139 122.412 120.570 -0.496 0.000 2.321 125 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 125 I C -0.551 175.447 176.117 -0.199 0.000 0.998 125 I CA -1.029 60.077 61.300 -0.323 0.000 1.227 125 I CB 1.569 39.449 38.000 -0.199 0.000 1.368 125 I HN 0.129 nan 8.210 nan 0.000 0.466 126 V N 5.461 125.312 119.914 -0.106 0.000 2.328 126 V HA 0.333 4.452 4.120 -0.001 0.000 0.278 126 V C 0.049 176.140 176.094 -0.005 0.000 1.021 126 V CA -0.346 61.950 62.300 -0.007 0.000 0.838 126 V CB 1.385 33.327 31.823 0.198 0.000 0.999 126 V HN 0.718 nan 8.190 nan 0.000 0.447 127 T N 4.350 118.880 114.554 -0.041 0.000 2.770 127 T HA 0.286 4.636 4.350 -0.001 0.000 0.283 127 T C -0.123 174.661 174.700 0.139 0.000 0.988 127 T CA -0.349 61.758 62.100 0.013 0.000 0.957 127 T CB 1.229 70.043 68.868 -0.090 0.000 0.930 127 T HN 0.766 nan 8.240 nan 0.000 0.443 128 E N 2.963 123.229 120.200 0.110 0.000 2.003 128 E HA 0.161 4.510 4.350 -0.001 0.000 0.279 128 E C 0.819 177.490 176.600 0.119 0.000 1.132 128 E CA -0.159 56.306 56.400 0.108 0.000 0.888 128 E CB 0.404 30.140 29.700 0.059 0.000 1.056 128 E HN 0.567 nan 8.360 nan 0.000 0.399 129 K N 2.362 122.849 120.400 0.145 0.000 2.308 129 K HA 0.117 4.436 4.320 -0.001 0.000 0.197 129 K C 0.149 176.747 176.600 -0.003 0.000 1.049 129 K CA -0.004 56.325 56.287 0.069 0.000 0.991 129 K CB 0.450 32.971 32.500 0.035 0.000 0.836 129 K HN 0.297 nan 8.250 nan 0.000 0.500 130 S N 1.452 117.168 115.700 0.026 0.000 2.558 130 S HA -0.012 4.457 4.470 -0.001 0.000 0.287 130 S C -0.206 174.396 174.600 0.003 0.000 1.321 130 S CA -0.008 58.201 58.200 0.015 0.000 1.048 130 S CB 1.075 64.302 63.200 0.045 0.000 0.844 130 S HN 0.212 nan 8.310 nan 0.000 0.512 131 T N 3.186 117.738 114.554 -0.004 0.000 2.779 131 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 131 T C 0.207 174.921 174.700 0.023 0.000 0.938 131 T CA -0.484 61.616 62.100 -0.000 0.000 1.119 131 T CB -0.075 68.792 68.868 -0.002 0.000 0.891 131 T HN 0.535 nan 8.240 nan 0.000 0.526 132 V N 2.063 121.996 119.914 0.032 0.000 3.102 132 V HA 0.771 4.890 4.120 -0.001 0.000 0.312 132 V C -2.923 173.200 176.094 0.048 0.000 1.135 132 V CA -3.291 59.035 62.300 0.044 0.000 1.022 132 V CB 1.512 33.368 31.823 0.055 0.000 1.056 132 V HN 0.446 nan 8.190 nan 0.000 0.436 133 P HA 0.212 nan 4.420 nan 0.000 0.269 133 P C -0.244 177.097 177.300 0.067 0.000 1.215 133 P CA -0.069 63.064 63.100 0.055 0.000 0.780 133 P CB 0.370 32.105 31.700 0.059 0.000 0.898 134 V N 4.937 124.889 119.914 0.064 0.000 2.673 134 V HA 0.008 4.128 4.120 -0.001 0.000 0.303 134 V C 1.304 177.423 176.094 0.041 0.000 1.046 134 V CA 0.307 62.663 62.300 0.093 0.000 1.126 134 V CB -0.557 31.310 31.823 0.072 0.000 0.934 134 V HN 0.666 nan 8.190 nan 0.000 0.487 135 R N 1.155 121.717 120.500 0.103 0.000 3.584 135 R HA -0.210 4.129 4.340 -0.001 0.000 0.488 135 R C 1.293 177.635 176.300 0.069 0.000 0.869 135 R CA 1.133 57.176 56.100 -0.096 0.000 1.325 135 R CB -2.551 27.555 30.300 -0.323 0.000 2.015 135 R HN 0.975 nan 8.270 nan 0.000 0.489 136 A N 1.046 123.938 122.820 0.119 0.000 1.940 136 A HA 0.084 4.403 4.320 -0.001 0.000 0.219 136 A C 2.360 180.006 177.584 0.103 0.000 1.176 136 A CA 2.388 54.475 52.037 0.084 0.000 0.631 136 A CB -0.459 18.582 19.000 0.069 0.000 0.814 136 A HN 0.569 nan 8.150 nan 0.000 0.446 137 A N -0.381 122.556 122.820 0.194 0.000 1.978 137 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 137 A C 1.984 179.655 177.584 0.145 0.000 1.170 137 A CA 1.894 54.014 52.037 0.140 0.000 0.636 137 A CB -0.532 18.536 19.000 0.113 0.000 0.810 137 A HN 0.721 nan 8.150 nan 0.000 0.448 138 E N -0.080 120.284 120.200 0.272 0.000 2.077 138 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 138 E C 2.105 178.723 176.600 0.030 0.000 0.989 138 E CA 1.340 57.846 56.400 0.177 0.000 0.800 138 E CB -0.126 29.622 29.700 0.080 0.000 0.746 138 E HN 0.557 nan 8.360 nan 0.000 0.452 139 S N 0.418 116.117 115.700 -0.001 0.000 2.383 139 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 139 S C 1.909 176.439 174.600 -0.117 0.000 1.030 139 S CA 1.252 59.426 58.200 -0.044 0.000 1.002 139 S CB -0.227 62.954 63.200 -0.032 0.000 0.829 139 S HN 0.306 nan 8.310 nan 0.000 0.467 140 I N 0.982 121.445 120.570 -0.179 0.000 2.202 140 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 140 I C 2.631 178.383 176.117 -0.609 0.000 1.091 140 I CA 1.075 62.111 61.300 -0.440 0.000 1.368 140 I CB -0.309 37.424 38.000 -0.446 0.000 1.058 140 I HN 0.163 nan 8.210 nan 0.000 0.410 141 R N 0.408 120.731 120.500 -0.295 0.000 2.091 141 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 141 R C 2.439 178.718 176.300 -0.036 0.000 1.136 141 R CA 1.350 57.382 56.100 -0.114 0.000 0.959 141 R CB -0.327 29.983 30.300 0.016 0.000 0.856 141 R HN 0.188 nan 8.270 nan 0.000 0.437 142 R N 0.620 121.092 120.500 -0.046 0.000 2.081 142 R HA -0.019 4.320 4.340 -0.001 0.000 0.235 142 R C 2.111 178.416 176.300 0.007 0.000 1.131 142 R CA 1.226 57.322 56.100 -0.005 0.000 0.960 142 R CB -0.506 29.787 30.300 -0.011 0.000 0.856 142 R HN 0.235 nan 8.270 nan 0.000 0.436 143 I N -0.309 120.236 120.570 -0.042 0.000 2.179 143 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 143 I C 1.543 177.768 176.117 0.180 0.000 1.088 143 I CA 1.046 62.359 61.300 0.020 0.000 1.357 143 I CB -0.268 37.706 38.000 -0.044 0.000 1.051 143 I HN 0.035 nan 8.210 nan 0.000 0.409 144 F N 1.221 121.175 119.950 0.008 0.000 2.069 144 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 144 F C 2.437 178.238 175.800 0.001 0.000 1.113 144 F CA 1.181 59.181 58.000 -0.001 0.000 1.214 144 F CB -1.380 37.614 39.000 -0.009 0.000 0.978 144 F HN 0.143 nan 8.300 nan 0.000 0.474 145 D N -0.007 120.520 120.400 0.211 0.000 2.149 145 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 145 D C 2.251 178.600 176.300 0.083 0.000 0.990 145 D CA 1.467 55.536 54.000 0.115 0.000 0.839 145 D CB -0.471 40.379 40.800 0.083 0.000 0.948 145 D HN 0.228 nan 8.370 nan 0.000 0.460 146 A N 0.072 122.941 122.820 0.081 0.000 2.167 146 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 146 A C 1.120 178.738 177.584 0.057 0.000 1.151 146 A CA 0.565 52.637 52.037 0.058 0.000 0.735 146 A CB 0.069 19.098 19.000 0.047 0.000 0.802 146 A HN 0.096 nan 8.150 nan 0.000 0.467 147 N N 1.044 119.790 118.700 0.075 0.000 2.599 147 N HA 0.074 4.814 4.740 -0.001 0.000 0.309 147 N C -0.325 175.206 175.510 0.035 0.000 1.743 147 N CA 0.335 53.420 53.050 0.058 0.000 0.918 147 N CB 0.774 39.307 38.487 0.077 0.000 1.339 147 N HN 0.491 nan 8.380 nan 0.000 0.493 148 T N -1.027 113.544 114.554 0.029 0.000 2.900 148 T HA 0.303 4.653 4.350 -0.001 0.000 0.307 148 T C 0.255 174.952 174.700 -0.005 0.000 1.065 148 T CA 0.020 62.125 62.100 0.008 0.000 1.105 148 T CB 1.436 70.312 68.868 0.013 0.000 0.979 148 T HN 0.058 nan 8.240 nan 0.000 0.544 149 K N 1.878 122.267 120.400 -0.018 0.000 2.443 149 K HA 0.531 4.851 4.320 -0.001 0.000 0.251 149 K C -2.948 173.642 176.600 -0.015 0.000 0.972 149 K CA -2.360 53.916 56.287 -0.017 0.000 0.833 149 K CB 1.604 34.088 32.500 -0.027 0.000 1.317 149 K HN 0.356 nan 8.250 nan 0.000 0.441 150 P HA 0.034 nan 4.420 nan 0.000 0.264 150 P C -0.600 176.693 177.300 -0.011 0.000 1.193 150 P CA 0.292 63.387 63.100 -0.008 0.000 0.763 150 P CB 0.271 31.967 31.700 -0.006 0.000 0.810 151 N N -0.957 117.738 118.700 -0.008 0.000 2.909 151 N HA -0.185 4.554 4.740 -0.001 0.000 0.242 151 N C -0.250 175.254 175.510 -0.011 0.000 0.975 151 N CA 0.526 53.572 53.050 -0.006 0.000 0.921 151 N CB -1.410 37.075 38.487 -0.004 0.000 1.112 151 N HN 0.315 nan 8.380 nan 0.000 0.581 152 L N 1.898 123.105 121.223 -0.027 0.000 2.281 152 L HA 0.473 4.813 4.340 -0.001 0.000 0.285 152 L C 0.123 176.961 176.870 -0.053 0.000 1.074 152 L CA -0.075 54.730 54.840 -0.057 0.000 0.817 152 L CB 0.770 42.780 42.059 -0.083 0.000 1.168 152 L HN 0.106 nan 8.230 nan 0.000 0.434 153 N N 5.480 124.141 118.700 -0.064 0.000 2.617 153 N HA 0.335 5.074 4.740 -0.001 0.000 0.263 153 N C -1.851 173.542 175.510 -0.195 0.000 1.074 153 N CA -0.318 52.705 53.050 -0.046 0.000 0.841 153 N CB 0.612 39.159 38.487 0.101 0.000 1.221 153 N HN 0.621 nan 8.380 nan 0.000 0.529 154 L N 2.639 123.737 121.223 -0.208 0.000 2.262 154 L HA 0.440 4.779 4.340 -0.001 0.000 0.288 154 L C -0.007 176.809 176.870 -0.090 0.000 1.035 154 L CA -0.744 53.928 54.840 -0.280 0.000 0.820 154 L CB 1.269 42.995 42.059 -0.554 0.000 1.204 154 L HN 0.264 nan 8.230 nan 0.000 0.424 155 Q N 3.358 123.053 119.800 -0.174 0.000 2.278 155 Q HA 0.380 4.719 4.340 -0.001 0.000 0.257 155 Q C -0.540 175.450 176.000 -0.017 0.000 0.928 155 Q CA -0.469 55.292 55.803 -0.071 0.000 0.932 155 Q CB 2.724 31.396 28.738 -0.110 0.000 1.221 155 Q HN 0.328 nan 8.270 nan 0.000 0.434 156 V N 4.894 124.831 119.914 0.037 0.000 2.407 156 V HA 0.435 4.554 4.120 -0.001 0.000 0.278 156 V C 0.278 176.356 176.094 -0.027 0.000 1.037 156 V CA -0.425 61.894 62.300 0.032 0.000 0.900 156 V CB 1.006 32.845 31.823 0.027 0.000 0.983 156 V HN 0.570 nan 8.190 nan 0.000 0.459 157 L N 3.149 124.357 121.223 -0.025 0.000 2.303 157 L HA 0.658 4.998 4.340 -0.001 0.000 0.266 157 L C 0.123 176.981 176.870 -0.020 0.000 1.011 157 L CA -0.486 54.331 54.840 -0.038 0.000 0.818 157 L CB 2.232 44.280 42.059 -0.017 0.000 1.326 157 L HN 0.634 nan 8.230 nan 0.000 0.435 158 S N 1.253 116.931 115.700 -0.036 0.000 2.475 158 S HA 0.377 4.846 4.470 -0.001 0.000 0.298 158 S C -0.553 174.061 174.600 0.022 0.000 1.119 158 S CA -0.543 57.651 58.200 -0.009 0.000 1.085 158 S CB 0.596 63.769 63.200 -0.045 0.000 1.028 158 S HN 0.750 nan 8.310 nan 0.000 0.489 159 N N 4.881 123.612 118.700 0.053 0.000 2.732 159 N HA 0.288 5.027 4.740 -0.001 0.000 0.235 159 N C -3.092 172.406 175.510 -0.020 0.000 1.466 159 N CA -1.272 51.817 53.050 0.065 0.000 0.751 159 N CB 1.085 39.709 38.487 0.228 0.000 1.317 159 N HN 0.359 nan 8.380 nan 0.000 0.525 160 P HA 0.132 nan 4.420 nan 0.000 0.273 160 P C -0.631 176.323 177.300 -0.577 0.000 1.250 160 P CA 0.078 62.991 63.100 -0.312 0.000 0.793 160 P CB 0.794 32.286 31.700 -0.347 0.000 1.011 161 E N -0.179 119.662 120.200 -0.599 0.000 2.183 161 E HA 0.426 4.775 4.350 -0.001 0.000 0.271 161 E C -1.083 175.120 176.600 -0.661 0.000 0.919 161 E CA -0.373 55.719 56.400 -0.513 0.000 0.781 161 E CB 0.377 29.944 29.700 -0.221 0.000 1.140 161 E HN 0.232 nan 8.360 nan 0.000 0.402 162 F N 2.862 122.813 119.950 0.003 0.000 2.706 162 F HA 0.236 4.762 4.527 -0.001 0.000 0.313 162 F C 0.198 176.012 175.800 0.023 0.000 1.096 162 F CA -0.617 57.386 58.000 0.005 0.000 1.219 162 F CB -0.278 38.710 39.000 -0.021 0.000 1.051 162 F HN 0.353 nan 8.300 nan 0.000 0.568 163 L N 0.759 122.065 121.223 0.137 0.000 2.529 163 L HA 0.502 4.841 4.340 -0.001 0.000 0.287 163 L C 0.039 176.977 176.870 0.113 0.000 1.241 163 L CA -0.585 54.326 54.840 0.118 0.000 0.857 163 L CB -0.167 41.948 42.059 0.092 0.000 1.113 163 L HN 0.046 nan 8.230 nan 0.000 0.504 164 A N 2.601 125.489 122.820 0.112 0.000 2.324 164 A HA 0.562 4.882 4.320 -0.001 0.000 0.330 164 A C -0.135 177.511 177.584 0.104 0.000 1.165 164 A CA -0.733 51.370 52.037 0.110 0.000 0.813 164 A CB 0.334 19.410 19.000 0.128 0.000 1.197 164 A HN 0.861 nan 8.150 nan 0.000 0.484 165 E N 0.156 120.437 120.200 0.134 0.000 2.392 165 E HA 0.387 4.736 4.350 -0.001 0.000 0.264 165 E C 1.168 177.790 176.600 0.035 0.000 1.024 165 E CA 1.081 57.564 56.400 0.138 0.000 0.903 165 E CB 0.554 30.391 29.700 0.229 0.000 0.963 165 E HN 1.259 nan 8.360 nan 0.000 0.432 166 G N 2.112 110.920 108.800 0.013 0.000 2.317 166 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.227 166 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.227 166 G C 0.855 175.735 174.900 -0.033 0.000 1.042 166 G CA 0.462 45.533 45.100 -0.048 0.000 0.623 166 G HN 0.655 nan 8.290 nan 0.000 0.509 167 T N -2.104 112.450 114.554 0.001 0.000 3.288 167 T HA 0.721 5.070 4.350 -0.001 0.000 0.293 167 T C 1.902 176.623 174.700 0.035 0.000 1.008 167 T CA 1.236 63.345 62.100 0.016 0.000 0.929 167 T CB 0.784 69.671 68.868 0.032 0.000 1.152 167 T HN 1.421 nan 8.240 nan 0.000 0.517 168 A N 2.285 125.128 122.820 0.039 0.000 1.908 168 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 168 A C 2.143 179.758 177.584 0.050 0.000 1.181 168 A CA 1.318 53.392 52.037 0.061 0.000 0.627 168 A CB -0.613 18.434 19.000 0.079 0.000 0.818 168 A HN 0.498 nan 8.150 nan 0.000 0.445 169 I N 0.058 120.639 120.570 0.019 0.000 2.179 169 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 169 I C 2.588 178.723 176.117 0.029 0.000 1.088 169 I CA 1.805 63.106 61.300 0.003 0.000 1.357 169 I CB -1.518 36.459 38.000 -0.039 0.000 1.051 169 I HN 0.404 nan 8.210 nan 0.000 0.409 170 K N 0.828 121.248 120.400 0.033 0.000 2.032 170 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 170 K C 1.712 178.362 176.600 0.084 0.000 1.048 170 K CA 2.002 58.321 56.287 0.054 0.000 0.927 170 K CB -0.661 31.864 32.500 0.043 0.000 0.712 170 K HN 0.404 nan 8.250 nan 0.000 0.441 171 D N 0.271 120.722 120.400 0.085 0.000 2.144 171 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 171 D C 1.963 178.351 176.300 0.147 0.000 0.984 171 D CA 1.494 55.557 54.000 0.105 0.000 0.834 171 D CB -0.172 40.689 40.800 0.102 0.000 0.955 171 D HN 0.344 nan 8.370 nan 0.000 0.465 172 L N 0.193 121.510 121.223 0.157 0.000 2.131 172 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 172 L C 2.289 179.390 176.870 0.384 0.000 1.087 172 L CA 0.911 55.895 54.840 0.240 0.000 0.767 172 L CB -0.082 42.077 42.059 0.167 0.000 0.917 172 L HN -0.085 nan 8.230 nan 0.000 0.441 173 K N -0.368 120.189 120.400 0.262 0.000 2.167 173 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 173 K C 0.559 177.387 176.600 0.381 0.000 1.052 173 K CA 0.686 57.165 56.287 0.319 0.000 0.956 173 K CB 0.082 32.664 32.500 0.137 0.000 0.735 173 K HN 0.053 nan 8.250 nan 0.000 0.451 174 N N 0.683 119.525 118.700 0.237 0.000 2.723 174 N HA 0.133 4.872 4.740 -0.001 0.000 0.290 174 N C -2.886 172.689 175.510 0.108 0.000 1.882 174 N CA -1.972 51.175 53.050 0.162 0.000 0.851 174 N CB 0.728 39.285 38.487 0.117 0.000 1.234 174 N HN -0.120 nan 8.380 nan 0.000 0.491 175 P HA 0.182 nan 4.420 nan 0.000 0.271 175 P C 0.096 177.400 177.300 0.007 0.000 1.216 175 P CA -0.057 63.081 63.100 0.064 0.000 0.776 175 P CB 1.370 33.105 31.700 0.059 0.000 0.881 176 D N 1.229 121.621 120.400 -0.014 0.000 2.149 176 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 176 D C 1.094 177.343 176.300 -0.085 0.000 0.990 176 D CA 1.732 55.698 54.000 -0.057 0.000 0.839 176 D CB 0.176 40.921 40.800 -0.092 0.000 0.948 176 D HN 0.472 nan 8.370 nan 0.000 0.460 177 R N -0.969 119.476 120.500 -0.092 0.000 2.712 177 R HA 0.438 4.777 4.340 -0.001 0.000 0.272 177 R C -1.865 174.403 176.300 -0.054 0.000 1.032 177 R CA -0.774 55.267 56.100 -0.099 0.000 0.874 177 R CB 0.674 30.893 30.300 -0.136 0.000 1.256 177 R HN -0.182 nan 8.270 nan 0.000 0.468 178 V N 2.066 121.912 119.914 -0.114 0.000 2.417 178 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 178 V C -0.676 175.361 176.094 -0.095 0.000 1.024 178 V CA -0.906 61.285 62.300 -0.183 0.000 0.861 178 V CB 1.458 32.977 31.823 -0.506 0.000 0.985 178 V HN 0.629 nan 8.190 nan 0.000 0.436 179 L N 7.118 128.352 121.223 0.018 0.000 2.313 179 L HA 0.697 5.036 4.340 -0.001 0.000 0.283 179 L C -0.711 176.156 176.870 -0.006 0.000 1.013 179 L CA 0.196 55.064 54.840 0.047 0.000 0.816 179 L CB 1.207 43.388 42.059 0.203 0.000 1.236 179 L HN 0.545 nan 8.230 nan 0.000 0.419 180 I N 4.340 124.901 120.570 -0.015 0.000 2.498 180 I HA 0.635 4.805 4.170 -0.001 0.000 0.290 180 I C 0.148 176.250 176.117 -0.024 0.000 1.032 180 I CA -0.581 60.717 61.300 -0.003 0.000 1.073 180 I CB 2.121 40.132 38.000 0.019 0.000 1.251 180 I HN 0.723 nan 8.210 nan 0.000 0.426 181 G N 3.227 112.001 108.800 -0.044 0.000 2.513 181 G HA2 0.794 4.753 3.960 -0.001 0.000 0.317 181 G HA3 0.794 4.753 3.960 -0.001 0.000 0.317 181 G C -0.800 174.020 174.900 -0.132 0.000 1.277 181 G CA -0.716 44.323 45.100 -0.101 0.000 0.955 181 G HN 0.853 nan 8.290 nan 0.000 0.484 182 G N 0.709 109.413 108.800 -0.160 0.000 2.682 182 G HA2 0.580 4.539 3.960 -0.001 0.000 0.290 182 G HA3 0.580 4.539 3.960 -0.001 0.000 0.290 182 G C -1.120 173.664 174.900 -0.194 0.000 1.425 182 G CA -0.545 44.457 45.100 -0.163 0.000 0.807 182 G HN 0.836 nan 8.290 nan 0.000 0.482 183 D N -1.780 118.522 120.400 -0.163 0.000 2.377 183 D HA 0.430 5.069 4.640 -0.001 0.000 0.245 183 D C 1.068 177.327 176.300 -0.068 0.000 1.196 183 D CA 0.294 54.218 54.000 -0.127 0.000 0.962 183 D CB 0.618 41.372 40.800 -0.076 0.000 1.127 183 D HN 0.632 nan 8.370 nan 0.000 0.471 184 E N -0.567 119.608 120.200 -0.041 0.000 2.494 184 E HA 0.122 4.472 4.350 -0.001 0.000 0.193 184 E C 0.934 177.528 176.600 -0.009 0.000 1.074 184 E CA 0.480 56.867 56.400 -0.022 0.000 0.867 184 E CB -1.166 28.528 29.700 -0.010 0.000 0.924 184 E HN 0.673 nan 8.360 nan 0.000 0.502 185 T N -2.653 111.896 114.554 -0.007 0.000 2.868 185 T HA 0.293 4.642 4.350 -0.001 0.000 0.292 185 T C -1.637 173.064 174.700 0.001 0.000 1.028 185 T CA -1.006 61.095 62.100 0.002 0.000 1.059 185 T CB 1.557 70.430 68.868 0.008 0.000 0.991 185 T HN -0.120 nan 8.240 nan 0.000 0.531 186 P HA -0.131 nan 4.420 nan 0.000 0.215 186 P C 1.686 178.987 177.300 0.002 0.000 1.157 186 P CA 1.052 64.151 63.100 -0.000 0.000 0.874 186 P CB 0.083 31.781 31.700 -0.003 0.000 0.790 187 E N -0.772 119.433 120.200 0.007 0.000 2.077 187 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 187 E C 2.305 178.923 176.600 0.029 0.000 0.989 187 E CA 1.618 58.031 56.400 0.022 0.000 0.800 187 E CB -1.157 28.564 29.700 0.036 0.000 0.746 187 E HN 0.260 nan 8.360 nan 0.000 0.452 188 G N 1.279 110.086 108.800 0.012 0.000 2.418 188 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 188 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 188 G C 1.556 176.456 174.900 0.001 0.000 1.158 188 G CA 0.480 45.579 45.100 -0.002 0.000 0.771 188 G HN 0.149 nan 8.290 nan 0.000 0.545 189 Q N 0.071 119.872 119.800 0.002 0.000 2.172 189 Q HA 0.079 4.419 4.340 -0.001 0.000 0.200 189 Q C 2.720 178.734 176.000 0.023 0.000 0.964 189 Q CA 0.528 56.334 55.803 0.006 0.000 0.855 189 Q CB -0.270 28.468 28.738 0.001 0.000 0.918 189 Q HN 0.473 nan 8.270 nan 0.000 0.444 190 R N 0.285 120.801 120.500 0.026 0.000 2.091 190 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 190 R C 2.217 178.565 176.300 0.080 0.000 1.136 190 R CA 1.305 57.430 56.100 0.041 0.000 0.959 190 R CB -0.316 29.989 30.300 0.009 0.000 0.856 190 R HN 0.210 nan 8.270 nan 0.000 0.437 191 A N 0.535 123.403 122.820 0.079 0.000 1.877 191 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 191 A C 2.346 179.975 177.584 0.075 0.000 1.186 191 A CA 1.389 53.480 52.037 0.090 0.000 0.620 191 A CB -0.606 18.417 19.000 0.039 0.000 0.822 191 A HN 0.126 nan 8.150 nan 0.000 0.443 192 V N 0.083 120.025 119.914 0.046 0.000 2.332 192 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 192 V C 2.781 178.916 176.094 0.067 0.000 1.055 192 V CA 2.457 64.783 62.300 0.043 0.000 1.038 192 V CB -0.726 31.106 31.823 0.014 0.000 0.651 192 V HN 0.728 nan 8.190 nan 0.000 0.450 193 Q N 0.473 120.314 119.800 0.069 0.000 2.123 193 Q HA -0.047 4.293 4.340 -0.001 0.000 0.199 193 Q C 2.113 178.177 176.000 0.107 0.000 0.966 193 Q CA 1.982 57.830 55.803 0.075 0.000 0.845 193 Q CB -0.610 28.164 28.738 0.059 0.000 0.907 193 Q HN 0.570 nan 8.270 nan 0.000 0.439 194 A N 0.191 123.101 122.820 0.150 0.000 1.933 194 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 194 A C 2.000 179.675 177.584 0.151 0.000 1.175 194 A CA 1.526 53.684 52.037 0.203 0.000 0.628 194 A CB -0.782 18.461 19.000 0.405 0.000 0.814 194 A HN 0.459 nan 8.150 nan 0.000 0.444 195 L N -0.482 120.821 121.223 0.133 0.000 2.072 195 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 195 L C 2.459 179.448 176.870 0.198 0.000 1.079 195 L CA 1.877 56.795 54.840 0.130 0.000 0.752 195 L CB -0.800 41.344 42.059 0.141 0.000 0.906 195 L HN 0.460 nan 8.230 nan 0.000 0.436 196 C N -0.407 119.001 119.300 0.179 0.000 2.413 196 C HA -0.186 4.273 4.460 -0.001 0.000 0.276 196 C C 3.004 178.083 174.990 0.147 0.000 1.248 196 C CA 0.756 59.876 59.018 0.170 0.000 1.742 196 C CB -1.622 26.172 27.740 0.091 0.000 2.017 196 C HN 0.712 nan 8.230 nan 0.000 0.481 197 A N 0.166 123.059 122.820 0.123 0.000 1.933 197 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 197 A C 2.259 179.984 177.584 0.234 0.000 1.175 197 A CA 2.163 54.274 52.037 0.123 0.000 0.628 197 A CB -0.678 18.380 19.000 0.097 0.000 0.814 197 A HN 0.384 nan 8.150 nan 0.000 0.444 198 V N -1.389 118.624 119.914 0.166 0.000 2.233 198 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 198 V C 2.344 178.522 176.094 0.140 0.000 1.050 198 V CA 2.219 64.576 62.300 0.095 0.000 1.010 198 V CB -1.239 30.498 31.823 -0.143 0.000 0.637 198 V HN 0.687 nan 8.190 nan 0.000 0.444 199 Y N 0.412 120.733 120.300 0.037 0.000 2.256 199 Y HA -0.201 4.348 4.550 -0.001 0.000 0.288 199 Y C 2.548 178.216 175.900 -0.385 0.000 1.155 199 Y CA 1.538 59.383 58.100 -0.425 0.000 1.203 199 Y CB -0.253 37.992 38.460 -0.358 0.000 0.980 199 Y HN 0.337 nan 8.280 nan 0.000 0.530 200 E N -0.900 119.337 120.200 0.060 0.000 2.472 200 E HA -0.180 4.169 4.350 -0.001 0.000 0.200 200 E C 1.265 177.918 176.600 0.088 0.000 1.046 200 E CA 0.502 56.918 56.400 0.027 0.000 0.871 200 E CB -0.139 29.571 29.700 0.016 0.000 0.806 200 E HN 0.655 nan 8.360 nan 0.000 0.533 201 H N -1.161 117.996 119.070 0.147 0.000 2.456 201 H HA -0.149 4.406 4.556 -0.001 0.000 0.296 201 H C 1.313 176.866 175.328 0.376 0.000 1.079 201 H CA 1.785 57.994 56.048 0.268 0.000 1.322 201 H CB -0.048 29.935 29.762 0.368 0.000 1.388 201 H HN 0.508 nan 8.280 nan 0.000 0.538 202 W N -2.306 119.106 121.300 0.188 0.000 1.857 202 W HA 0.437 5.096 4.660 -0.001 0.000 0.244 202 W C -1.411 175.182 176.519 0.124 0.000 0.859 202 W CA -0.162 57.265 57.345 0.136 0.000 1.112 202 W CB 0.427 29.970 29.460 0.137 0.000 0.967 202 W HN -0.304 nan 8.180 nan 0.000 0.524 203 V N 3.762 123.457 119.914 -0.365 0.000 2.435 203 V HA 0.444 4.563 4.120 -0.001 0.000 0.290 203 V C -1.955 174.060 176.094 -0.132 0.000 1.030 203 V CA -2.142 59.972 62.300 -0.310 0.000 0.881 203 V CB 1.278 32.823 31.823 -0.462 0.000 0.983 203 V HN -0.259 nan 8.190 nan 0.000 0.445 204 P HA 0.129 nan 4.420 nan 0.000 0.266 204 P C 0.544 177.810 177.300 -0.056 0.000 1.195 204 P CA -0.242 62.831 63.100 -0.044 0.000 0.768 204 P CB 0.653 32.336 31.700 -0.029 0.000 0.838 205 R N 4.097 124.573 120.500 -0.040 0.000 2.105 205 R HA -0.188 4.151 4.340 -0.001 0.000 0.239 205 R C 1.854 178.130 176.300 -0.041 0.000 1.135 205 R CA 1.829 57.907 56.100 -0.038 0.000 0.967 205 R CB -0.896 29.390 30.300 -0.024 0.000 0.861 205 R HN 0.558 nan 8.270 nan 0.000 0.442 206 E N 0.447 120.625 120.200 -0.038 0.000 2.267 206 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 206 E C 0.706 177.276 176.600 -0.051 0.000 0.998 206 E CA 1.334 57.711 56.400 -0.039 0.000 0.830 206 E CB -0.206 29.476 29.700 -0.031 0.000 0.751 206 E HN 0.357 nan 8.360 nan 0.000 0.491 207 K N 0.493 120.856 120.400 -0.062 0.000 2.387 207 K HA 0.303 4.622 4.320 -0.001 0.000 0.198 207 K C 0.208 176.749 176.600 -0.098 0.000 1.022 207 K CA -0.071 56.169 56.287 -0.077 0.000 1.128 207 K CB 0.443 32.897 32.500 -0.077 0.000 0.853 207 K HN 0.110 nan 8.250 nan 0.000 0.523 208 I N 2.418 122.934 120.570 -0.089 0.000 2.330 208 I HA 0.187 4.357 4.170 -0.001 0.000 0.286 208 I C -0.531 175.545 176.117 -0.068 0.000 1.025 208 I CA -0.619 60.623 61.300 -0.096 0.000 1.197 208 I CB 0.930 38.880 38.000 -0.084 0.000 1.358 208 I HN -0.112 nan 8.210 nan 0.000 0.467 209 L N 6.363 127.545 121.223 -0.067 0.000 2.292 209 L HA 0.493 4.832 4.340 -0.001 0.000 0.284 209 L C 0.406 177.253 176.870 -0.038 0.000 1.065 209 L CA -0.429 54.380 54.840 -0.050 0.000 0.806 209 L CB 1.506 43.534 42.059 -0.052 0.000 1.175 209 L HN 0.576 nan 8.230 nan 0.000 0.431 210 T N -0.967 113.568 114.554 -0.032 0.000 2.856 210 T HA 0.798 5.147 4.350 -0.001 0.000 0.283 210 T C -0.180 174.499 174.700 -0.034 0.000 1.008 210 T CA -0.599 61.483 62.100 -0.029 0.000 0.997 210 T CB 2.052 70.907 68.868 -0.021 0.000 0.992 210 T HN 0.737 nan 8.240 nan 0.000 0.454 211 T N -0.553 113.975 114.554 -0.044 0.000 2.754 211 T HA 0.572 4.921 4.350 -0.001 0.000 0.296 211 T C -0.487 174.160 174.700 -0.088 0.000 1.205 211 T CA -1.018 61.051 62.100 -0.051 0.000 1.009 211 T CB 0.949 69.794 68.868 -0.038 0.000 1.368 211 T HN 0.866 nan 8.240 nan 0.000 0.509 212 N N -0.046 118.591 118.700 -0.105 0.000 2.354 212 N HA 0.205 4.945 4.740 -0.001 0.000 0.246 212 N C 1.112 176.429 175.510 -0.320 0.000 1.285 212 N CA 0.301 53.224 53.050 -0.212 0.000 0.925 212 N CB -0.491 37.883 38.487 -0.188 0.000 1.174 212 N HN 0.684 nan 8.380 nan 0.000 0.478 213 T N -0.637 113.538 114.554 -0.632 0.000 2.746 213 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 213 T C 1.315 175.746 174.700 -0.449 0.000 1.039 213 T CA 1.565 63.246 62.100 -0.699 0.000 1.142 213 T CB -0.464 67.664 68.868 -1.234 0.000 0.866 213 T HN 0.668 nan 8.240 nan 0.000 0.444 214 W N 1.381 122.685 121.300 0.006 0.000 2.409 214 W HA 0.051 4.711 4.660 -0.001 0.000 0.299 214 W C 2.892 179.415 176.519 0.006 0.000 1.203 214 W CA 0.087 57.435 57.345 0.005 0.000 1.298 214 W CB -0.625 28.837 29.460 0.003 0.000 1.127 214 W HN 0.067 nan 8.180 nan 0.000 0.528 215 S N 0.255 116.041 115.700 0.143 0.000 2.399 215 S HA -0.227 4.242 4.470 -0.001 0.000 0.231 215 S C 1.955 176.584 174.600 0.050 0.000 1.022 215 S CA 1.611 59.859 58.200 0.080 0.000 0.983 215 S CB -0.598 62.623 63.200 0.036 0.000 0.803 215 S HN 0.269 nan 8.310 nan 0.000 0.480 216 S N 1.099 116.809 115.700 0.016 0.000 2.345 216 S HA -0.113 4.357 4.470 -0.001 0.000 0.220 216 S C 1.796 176.428 174.600 0.055 0.000 1.031 216 S CA 1.203 59.417 58.200 0.023 0.000 0.996 216 S CB -0.305 62.882 63.200 -0.021 0.000 0.882 216 S HN 0.544 nan 8.310 nan 0.000 0.445 217 E N 0.385 120.625 120.200 0.067 0.000 2.058 217 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 217 E C 2.069 178.718 176.600 0.082 0.000 0.997 217 E CA 1.425 57.876 56.400 0.086 0.000 0.801 217 E CB -0.309 29.480 29.700 0.148 0.000 0.746 217 E HN 0.365 nan 8.360 nan 0.000 0.450 218 L N 0.934 122.214 121.223 0.095 0.000 2.083 218 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 218 L C 2.119 179.015 176.870 0.043 0.000 1.083 218 L CA 1.670 56.548 54.840 0.064 0.000 0.752 218 L CB -0.526 41.578 42.059 0.075 0.000 0.899 218 L HN -0.069 nan 8.230 nan 0.000 0.433 219 S N -0.394 115.339 115.700 0.056 0.000 2.383 219 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 219 S C 1.935 176.599 174.600 0.106 0.000 1.030 219 S CA 1.591 59.821 58.200 0.049 0.000 1.002 219 S CB -0.291 62.946 63.200 0.061 0.000 0.829 219 S HN 0.409 nan 8.310 nan 0.000 0.467 220 K N 1.802 122.295 120.400 0.154 0.000 2.001 220 K HA 0.067 4.387 4.320 -0.001 0.000 0.208 220 K C 1.841 178.497 176.600 0.094 0.000 1.048 220 K CA 1.309 57.713 56.287 0.195 0.000 0.932 220 K CB -0.806 31.724 32.500 0.050 0.000 0.715 220 K HN 0.319 nan 8.250 nan 0.000 0.437 221 L N 0.192 121.430 121.223 0.026 0.000 1.989 221 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 221 L C 2.524 179.327 176.870 -0.110 0.000 1.071 221 L CA 1.543 56.357 54.840 -0.043 0.000 0.749 221 L CB -0.809 41.215 42.059 -0.057 0.000 0.890 221 L HN 0.301 nan 8.230 nan 0.000 0.431 222 A N -0.019 122.749 122.820 -0.087 0.000 1.908 222 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 222 A C 2.534 180.112 177.584 -0.009 0.000 1.181 222 A CA 1.945 53.935 52.037 -0.077 0.000 0.627 222 A CB -0.777 18.212 19.000 -0.017 0.000 0.818 222 A HN 0.437 nan 8.150 nan 0.000 0.445 223 A N 0.149 122.946 122.820 -0.038 0.000 1.877 223 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 223 A C 1.937 179.494 177.584 -0.046 0.000 1.186 223 A CA 2.002 54.003 52.037 -0.060 0.000 0.620 223 A CB -0.705 18.265 19.000 -0.049 0.000 0.822 223 A HN 0.529 nan 8.150 nan 0.000 0.443 224 N N 0.250 118.925 118.700 -0.042 0.000 2.166 224 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 224 N C 1.789 177.015 175.510 -0.473 0.000 1.019 224 N CA 1.511 54.453 53.050 -0.179 0.000 0.856 224 N CB -0.509 37.986 38.487 0.013 0.000 0.993 224 N HN 0.480 nan 8.380 nan 0.000 0.426 225 A N -0.097 122.526 122.820 -0.328 0.000 1.873 225 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 225 A C 2.005 179.497 177.584 -0.154 0.000 1.186 225 A CA 0.883 52.675 52.037 -0.409 0.000 0.616 225 A CB -0.884 17.590 19.000 -0.876 0.000 0.823 225 A HN 0.185 nan 8.150 nan 0.000 0.442 226 F N 0.108 119.960 119.950 -0.163 0.000 2.134 226 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 226 F C 2.160 177.911 175.800 -0.083 0.000 1.097 226 F CA 1.519 59.526 58.000 0.011 0.000 1.264 226 F CB -0.390 38.607 39.000 -0.004 0.000 1.001 226 F HN 0.099 nan 8.300 nan 0.000 0.479 227 L N -0.936 120.249 121.223 -0.063 0.000 2.027 227 L HA -0.201 4.139 4.340 -0.001 0.000 0.206 227 L C 2.708 179.465 176.870 -0.189 0.000 1.074 227 L CA 1.187 55.932 54.840 -0.159 0.000 0.745 227 L CB -1.059 40.829 42.059 -0.285 0.000 0.898 227 L HN 0.117 nan 8.230 nan 0.000 0.433 228 A N -0.494 121.899 122.820 -0.711 0.000 1.902 228 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 228 A C 2.256 179.723 177.584 -0.196 0.000 1.181 228 A CA 1.923 53.503 52.037 -0.762 0.000 0.623 228 A CB -0.619 17.691 19.000 -1.150 0.000 0.818 228 A HN 0.516 nan 8.150 nan 0.000 0.443 229 Q N -0.526 119.222 119.800 -0.085 0.000 2.170 229 Q HA -0.188 4.151 4.340 -0.001 0.000 0.203 229 Q C 2.216 178.234 176.000 0.028 0.000 0.976 229 Q CA 1.504 57.313 55.803 0.009 0.000 0.858 229 Q CB -0.086 28.663 28.738 0.018 0.000 0.907 229 Q HN 0.688 nan 8.270 nan 0.000 0.433 230 R N -0.120 120.419 120.500 0.065 0.000 2.075 230 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 230 R C 2.318 178.699 176.300 0.135 0.000 1.126 230 R CA 1.574 57.743 56.100 0.114 0.000 0.963 230 R CB -0.269 30.139 30.300 0.181 0.000 0.858 230 R HN 0.326 nan 8.270 nan 0.000 0.435 231 I N 0.160 120.835 120.570 0.176 0.000 2.179 231 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 231 I C 2.225 178.453 176.117 0.184 0.000 1.088 231 I CA 1.315 62.727 61.300 0.187 0.000 1.357 231 I CB -0.255 37.911 38.000 0.278 0.000 1.051 231 I HN 0.064 nan 8.210 nan 0.000 0.409 232 S N -0.019 115.810 115.700 0.214 0.000 2.402 232 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 232 S C 2.225 176.876 174.600 0.085 0.000 1.021 232 S CA 1.422 59.724 58.200 0.169 0.000 0.974 232 S CB -0.131 63.185 63.200 0.193 0.000 0.800 232 S HN 0.366 nan 8.310 nan 0.000 0.484 233 S N 1.241 116.976 115.700 0.059 0.000 2.355 233 S HA -0.006 4.464 4.470 -0.001 0.000 0.222 233 S C 1.784 176.408 174.600 0.040 0.000 1.031 233 S CA 0.829 59.046 58.200 0.028 0.000 0.993 233 S CB -0.285 62.921 63.200 0.010 0.000 0.859 233 S HN 0.356 nan 8.310 nan 0.000 0.453 234 I N 2.702 123.304 120.570 0.053 0.000 2.439 234 I HA -0.079 4.091 4.170 -0.001 0.000 0.251 234 I C 1.638 177.779 176.117 0.040 0.000 1.139 234 I CA 0.941 62.268 61.300 0.045 0.000 1.438 234 I CB -0.477 37.550 38.000 0.046 0.000 1.085 234 I HN 0.124 nan 8.210 nan 0.000 0.427 235 N N 0.188 118.918 118.700 0.049 0.000 2.120 235 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 235 N C 2.134 177.678 175.510 0.056 0.000 1.024 235 N CA 1.666 54.739 53.050 0.038 0.000 0.852 235 N CB -0.549 37.958 38.487 0.034 0.000 1.003 235 N HN 0.525 nan 8.380 nan 0.000 0.424 236 S N 0.751 116.495 115.700 0.073 0.000 2.382 236 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 236 S C 1.930 176.572 174.600 0.069 0.000 1.027 236 S CA 0.625 58.880 58.200 0.092 0.000 0.991 236 S CB -0.350 62.885 63.200 0.057 0.000 0.823 236 S HN 0.100 nan 8.310 nan 0.000 0.469 237 I N 3.365 123.962 120.570 0.046 0.000 2.361 237 I HA -0.112 4.058 4.170 -0.001 0.000 0.251 237 I C 2.996 179.135 176.117 0.038 0.000 1.133 237 I CA 1.502 62.824 61.300 0.036 0.000 1.413 237 I CB -1.905 36.111 38.000 0.028 0.000 1.073 237 I HN 0.629 nan 8.210 nan 0.000 0.424 238 S N 1.662 117.384 115.700 0.037 0.000 2.368 238 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 238 S C 2.309 176.934 174.600 0.042 0.000 1.030 238 S CA 1.175 59.394 58.200 0.032 0.000 0.999 238 S CB -0.576 62.635 63.200 0.017 0.000 0.844 238 S HN 0.385 nan 8.310 nan 0.000 0.459 239 A N 2.045 124.900 122.820 0.058 0.000 1.883 239 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 239 A C 2.399 180.025 177.584 0.070 0.000 1.186 239 A CA 1.569 53.654 52.037 0.080 0.000 0.624 239 A CB -1.047 18.055 19.000 0.169 0.000 0.822 239 A HN 0.553 nan 8.150 nan 0.000 0.444 240 L N -0.777 120.483 121.223 0.061 0.000 2.079 240 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 240 L C 2.737 179.629 176.870 0.036 0.000 1.081 240 L CA 1.432 56.298 54.840 0.043 0.000 0.752 240 L CB -0.464 41.615 42.059 0.033 0.000 0.896 240 L HN 0.548 nan 8.230 nan 0.000 0.433 241 C N -0.136 119.185 119.300 0.035 0.000 2.429 241 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 241 C C 2.536 177.547 174.990 0.035 0.000 1.262 241 C CA 0.787 59.824 59.018 0.031 0.000 1.733 241 C CB -0.791 26.966 27.740 0.028 0.000 2.010 241 C HN 0.528 nan 8.230 nan 0.000 0.483 242 E N 0.873 121.098 120.200 0.042 0.000 2.153 242 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 242 E C 2.155 178.780 176.600 0.042 0.000 0.988 242 E CA 1.292 57.720 56.400 0.046 0.000 0.811 242 E CB -0.188 29.543 29.700 0.053 0.000 0.746 242 E HN 0.692 nan 8.360 nan 0.000 0.466 243 A N 0.721 123.565 122.820 0.040 0.000 2.123 243 A HA -0.040 4.279 4.320 -0.001 0.000 0.214 243 A C 2.131 179.733 177.584 0.029 0.000 1.152 243 A CA 1.345 53.403 52.037 0.036 0.000 0.728 243 A CB -0.158 18.864 19.000 0.037 0.000 0.814 243 A HN 0.326 nan 8.150 nan 0.000 0.464 244 T N -6.561 108.010 114.554 0.027 0.000 2.955 244 T HA 0.439 4.788 4.350 -0.001 0.000 0.251 244 T C 1.414 176.126 174.700 0.021 0.000 1.002 244 T CA 1.091 63.204 62.100 0.022 0.000 0.970 244 T CB 0.489 69.368 68.868 0.019 0.000 1.091 244 T HN 1.536 nan 8.240 nan 0.000 0.495 245 G N 1.645 110.459 108.800 0.023 0.000 2.194 245 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.236 245 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.236 245 G C 0.427 175.337 174.900 0.017 0.000 0.987 245 G CA -0.065 45.047 45.100 0.021 0.000 0.635 245 G HN 1.167 nan 8.290 nan 0.000 0.520 246 A N -0.177 122.653 122.820 0.017 0.000 2.386 246 A HA 0.544 4.864 4.320 -0.001 0.000 0.246 246 A C 0.149 177.741 177.584 0.014 0.000 1.089 246 A CA 1.075 53.121 52.037 0.014 0.000 0.790 246 A CB 0.347 19.356 19.000 0.014 0.000 1.042 246 A HN 0.774 nan 8.150 nan 0.000 0.497 247 D N -0.062 120.343 120.400 0.008 0.000 2.505 247 D HA 0.362 5.001 4.640 -0.001 0.000 0.249 247 D C 0.480 176.782 176.300 0.004 0.000 1.082 247 D CA -0.429 53.574 54.000 0.004 0.000 0.839 247 D CB 1.791 42.586 40.800 -0.009 0.000 1.317 247 D HN 0.163 nan 8.370 nan 0.000 0.497 248 V N 3.863 123.781 119.914 0.007 0.000 2.626 248 V HA -0.098 4.021 4.120 -0.001 0.000 0.252 248 V C 1.587 177.684 176.094 0.004 0.000 1.067 248 V CA 1.592 63.898 62.300 0.009 0.000 1.081 248 V CB -0.296 31.534 31.823 0.013 0.000 0.686 248 V HN 0.586 nan 8.190 nan 0.000 0.468 249 E N -0.053 120.145 120.200 -0.004 0.000 2.107 249 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 249 E C 2.137 178.735 176.600 -0.003 0.000 0.982 249 E CA 1.270 57.666 56.400 -0.007 0.000 0.809 249 E CB -0.109 29.581 29.700 -0.018 0.000 0.756 249 E HN 0.738 nan 8.360 nan 0.000 0.459 250 E N 0.442 120.639 120.200 -0.005 0.000 2.051 250 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 250 E C 2.265 178.868 176.600 0.005 0.000 0.991 250 E CA 1.158 57.557 56.400 -0.001 0.000 0.799 250 E CB 0.007 29.705 29.700 -0.003 0.000 0.748 250 E HN 0.025 nan 8.360 nan 0.000 0.449 251 V N 1.585 121.503 119.914 0.007 0.000 2.295 251 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 251 V C 2.392 178.495 176.094 0.015 0.000 1.049 251 V CA 1.852 64.159 62.300 0.011 0.000 1.024 251 V CB -0.804 31.027 31.823 0.013 0.000 0.648 251 V HN 0.313 nan 8.190 nan 0.000 0.447 252 A N -0.150 122.679 122.820 0.015 0.000 1.908 252 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 252 A C 2.398 179.995 177.584 0.021 0.000 1.181 252 A CA 2.648 54.697 52.037 0.021 0.000 0.627 252 A CB -0.990 18.021 19.000 0.019 0.000 0.818 252 A HN 0.523 nan 8.150 nan 0.000 0.445 253 T N 0.163 114.727 114.554 0.015 0.000 2.737 253 T HA 0.034 4.383 4.350 -0.001 0.000 0.265 253 T C 2.262 176.971 174.700 0.015 0.000 1.038 253 T CA 1.514 63.622 62.100 0.015 0.000 1.144 253 T CB -0.481 68.392 68.868 0.009 0.000 0.866 253 T HN 0.607 nan 8.240 nan 0.000 0.434 254 A N 2.300 125.128 122.820 0.014 0.000 1.865 254 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 254 A C 2.361 179.955 177.584 0.017 0.000 1.191 254 A CA 1.740 53.785 52.037 0.013 0.000 0.623 254 A CB -0.839 18.168 19.000 0.011 0.000 0.826 254 A HN 0.695 nan 8.150 nan 0.000 0.444 255 I N -2.596 117.985 120.570 0.020 0.000 2.353 255 I HA 0.013 4.182 4.170 -0.001 0.000 0.248 255 I C 2.124 178.257 176.117 0.027 0.000 1.119 255 I CA 1.615 62.929 61.300 0.023 0.000 1.417 255 I CB -1.098 36.917 38.000 0.025 0.000 1.078 255 I HN 0.183 nan 8.210 nan 0.000 0.421 256 G N 1.305 110.123 108.800 0.030 0.000 2.509 256 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.218 256 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.218 256 G C 1.581 176.498 174.900 0.028 0.000 1.124 256 G CA 0.330 45.450 45.100 0.034 0.000 0.776 256 G HN 0.384 nan 8.290 nan 0.000 0.547 257 M N 0.413 120.026 119.600 0.022 0.000 2.558 257 M HA 0.090 4.570 4.480 -0.001 0.000 0.255 257 M C 0.493 176.803 176.300 0.017 0.000 1.113 257 M CA 0.102 55.413 55.300 0.018 0.000 1.097 257 M CB 0.244 32.853 32.600 0.015 0.000 1.426 257 M HN -0.026 nan 8.290 nan 0.000 0.488 258 D N 1.419 121.830 120.400 0.019 0.000 2.382 258 D HA -0.019 4.620 4.640 -0.001 0.000 0.259 258 D C 0.632 176.943 176.300 0.020 0.000 1.224 258 D CA 0.504 54.515 54.000 0.018 0.000 0.894 258 D CB 0.878 41.690 40.800 0.020 0.000 1.127 258 D HN 0.306 nan 8.370 nan 0.000 0.487 259 Q N 2.844 122.653 119.800 0.016 0.000 2.369 259 Q HA -0.080 4.259 4.340 -0.001 0.000 0.206 259 Q C 1.582 177.590 176.000 0.014 0.000 0.963 259 Q CA 0.696 56.508 55.803 0.014 0.000 0.894 259 Q CB 0.385 29.129 28.738 0.009 0.000 0.965 259 Q HN 0.451 nan 8.270 nan 0.000 0.475 260 R N -0.139 120.371 120.500 0.017 0.000 2.119 260 R HA -0.000 4.339 4.340 -0.001 0.000 0.222 260 R C 1.953 178.271 176.300 0.031 0.000 1.088 260 R CA 0.861 56.973 56.100 0.020 0.000 0.984 260 R CB 0.034 30.346 30.300 0.020 0.000 0.884 260 R HN 0.223 nan 8.270 nan 0.000 0.447 261 I N -0.135 120.455 120.570 0.034 0.000 2.339 261 I HA 0.069 4.238 4.170 -0.001 0.000 0.245 261 I C 1.022 177.167 176.117 0.047 0.000 1.096 261 I CA 0.695 62.022 61.300 0.045 0.000 1.408 261 I CB -0.287 37.738 38.000 0.042 0.000 1.092 261 I HN 0.297 nan 8.210 nan 0.000 0.423 262 G N 2.064 110.887 108.800 0.038 0.000 2.758 262 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 262 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 262 G C -0.070 174.860 174.900 0.052 0.000 1.389 262 G CA 0.021 45.144 45.100 0.039 0.000 0.845 262 G HN 0.468 nan 8.290 nan 0.000 0.572 263 N N -0.929 117.803 118.700 0.053 0.000 2.187 263 N HA 0.144 4.884 4.740 -0.001 0.000 0.212 263 N C 0.286 175.848 175.510 0.087 0.000 1.152 263 N CA 0.060 53.146 53.050 0.060 0.000 0.872 263 N CB 0.518 39.032 38.487 0.044 0.000 1.025 263 N HN 0.504 nan 8.380 nan 0.000 0.514 264 K N 0.448 120.918 120.400 0.115 0.000 2.098 264 K HA 0.256 4.576 4.320 -0.001 0.000 0.261 264 K C -0.244 176.547 176.600 0.318 0.000 0.987 264 K CA -0.746 55.661 56.287 0.199 0.000 0.916 264 K CB 0.225 32.837 32.500 0.187 0.000 1.039 264 K HN 0.052 nan 8.250 nan 0.000 0.455 265 F N 0.199 120.177 119.950 0.046 0.000 3.080 265 F HA -0.217 4.310 4.527 -0.001 0.000 0.292 265 F C 0.211 176.044 175.800 0.056 0.000 0.891 265 F CA 0.328 58.365 58.000 0.062 0.000 1.086 265 F CB -1.557 37.491 39.000 0.079 0.000 1.095 265 F HN 0.437 nan 8.300 nan 0.000 0.633 266 L N -0.509 120.778 121.223 0.108 0.000 3.218 266 L HA 0.212 4.552 4.340 -0.001 0.000 0.279 266 L C 0.559 177.440 176.870 0.018 0.000 1.287 266 L CA -0.297 54.583 54.840 0.067 0.000 1.024 266 L CB 0.532 42.632 42.059 0.069 0.000 1.409 266 L HN -0.066 nan 8.230 nan 0.000 0.580 267 K N 2.043 122.427 120.400 -0.026 0.000 2.292 267 K HA 0.555 4.874 4.320 -0.001 0.000 0.270 267 K C 0.140 176.710 176.600 -0.049 0.000 1.062 267 K CA -0.166 56.092 56.287 -0.048 0.000 0.916 267 K CB 1.041 33.489 32.500 -0.087 0.000 1.166 267 K HN 0.158 nan 8.250 nan 0.000 0.458 268 A N 3.119 125.922 122.820 -0.028 0.000 2.483 268 A HA 0.449 4.768 4.320 -0.001 0.000 0.238 268 A C -0.190 177.358 177.584 -0.059 0.000 1.070 268 A CA 0.323 52.343 52.037 -0.028 0.000 0.770 268 A CB 0.004 18.994 19.000 -0.016 0.000 1.008 268 A HN 0.903 nan 8.150 nan 0.000 0.497 269 S N 0.142 115.796 115.700 -0.077 0.000 2.625 269 S HA 0.392 4.861 4.470 -0.001 0.000 0.271 269 S C 0.488 174.965 174.600 -0.205 0.000 1.161 269 S CA 0.073 58.194 58.200 -0.133 0.000 0.820 269 S CB 0.925 64.064 63.200 -0.102 0.000 1.137 269 S HN 1.677 nan 8.310 nan 0.000 0.470 270 V N 0.746 120.457 119.914 -0.339 0.000 2.469 270 V HA 0.340 4.459 4.120 -0.001 0.000 0.251 270 V C 0.975 176.918 176.094 -0.251 0.000 1.064 270 V CA 2.495 64.520 62.300 -0.457 0.000 1.066 270 V CB -0.404 31.002 31.823 -0.695 0.000 0.667 270 V HN 1.716 nan 8.190 nan 0.000 0.461 271 G N -1.194 107.498 108.800 -0.180 0.000 2.376 271 G HA2 0.297 4.256 3.960 -0.001 0.000 0.302 271 G HA3 0.297 4.256 3.960 -0.001 0.000 0.302 271 G C -0.826 174.024 174.900 -0.084 0.000 1.586 271 G CA -0.437 44.556 45.100 -0.180 0.000 0.907 271 G HN 0.707 nan 8.290 nan 0.000 0.655 272 F N 0.901 120.865 119.950 0.023 0.000 2.518 272 F HA 0.720 5.246 4.527 -0.001 0.000 0.359 272 F C 0.721 176.563 175.800 0.070 0.000 1.118 272 F CA -0.181 57.871 58.000 0.087 0.000 1.287 272 F CB 0.758 39.898 39.000 0.234 0.000 1.132 272 F HN 0.709 nan 8.300 nan 0.000 0.587 273 G N 0.436 109.441 108.800 0.342 0.000 3.212 273 G HA2 0.693 4.653 3.960 -0.001 0.000 0.188 273 G HA3 0.693 4.653 3.960 -0.001 0.000 0.188 273 G C -0.269 174.658 174.900 0.044 0.000 1.254 273 G CA -0.717 44.513 45.100 0.217 0.000 0.957 273 G HN 1.681 nan 8.290 nan 0.000 0.596 274 G N -1.805 106.667 108.800 -0.548 0.000 2.690 274 G HA2 0.236 4.196 3.960 -0.001 0.000 0.686 274 G HA3 0.236 4.196 3.960 -0.001 0.000 0.686 274 G C 0.936 175.472 174.900 -0.607 0.000 1.277 274 G CA 0.624 44.892 45.100 -1.388 0.000 0.799 274 G HN 1.853 nan 8.290 nan 0.000 0.613 275 S N -1.579 113.766 115.700 -0.593 0.000 2.447 275 S HA -0.014 4.456 4.470 -0.001 0.000 0.233 275 S C 1.924 176.438 174.600 -0.143 0.000 1.006 275 S CA 2.233 60.257 58.200 -0.292 0.000 0.957 275 S CB -0.068 62.969 63.200 -0.271 0.000 0.773 275 S HN 1.248 nan 8.310 nan 0.000 0.507 276 C N -0.525 118.694 119.300 -0.136 0.000 2.937 276 C HA 0.487 4.946 4.460 -0.001 0.000 0.426 276 C C 2.051 177.138 174.990 0.161 0.000 1.321 276 C CA -0.588 58.431 59.018 0.002 0.000 2.082 276 C CB -1.153 26.586 27.740 -0.001 0.000 2.834 276 C HN 0.455 nan 8.230 nan 0.000 0.593 277 F N 2.151 122.074 119.950 -0.045 0.000 2.069 277 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 277 F C 2.649 178.468 175.800 0.030 0.000 1.113 277 F CA 1.826 59.768 58.000 -0.097 0.000 1.214 277 F CB -1.298 37.489 39.000 -0.354 0.000 0.978 277 F HN 0.346 nan 8.300 nan 0.000 0.474 278 Q N 0.846 120.889 119.800 0.405 0.000 2.050 278 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 278 Q C 2.204 178.299 176.000 0.159 0.000 0.980 278 Q CA 2.329 58.321 55.803 0.315 0.000 0.840 278 Q CB -0.157 28.723 28.738 0.237 0.000 0.898 278 Q HN 0.546 nan 8.270 nan 0.000 0.424 279 K N -0.710 119.758 120.400 0.114 0.000 2.155 279 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 279 K C 1.214 177.843 176.600 0.050 0.000 1.052 279 K CA 1.620 57.945 56.287 0.063 0.000 0.948 279 K CB -0.000 32.524 32.500 0.040 0.000 0.728 279 K HN 0.112 nan 8.250 nan 0.000 0.448 280 D N 1.114 121.548 120.400 0.058 0.000 2.149 280 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 280 D C 2.094 178.384 176.300 -0.015 0.000 0.972 280 D CA 0.900 54.915 54.000 0.025 0.000 0.835 280 D CB -0.101 40.722 40.800 0.038 0.000 0.966 280 D HN 0.065 nan 8.370 nan 0.000 0.476 281 V N 1.010 120.917 119.914 -0.011 0.000 2.358 281 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 281 V C 2.558 178.673 176.094 0.035 0.000 1.047 281 V CA 1.064 63.345 62.300 -0.032 0.000 1.035 281 V CB -0.389 31.443 31.823 0.015 0.000 0.658 281 V HN 0.189 nan 8.190 nan 0.000 0.452 282 L N 0.457 121.720 121.223 0.067 0.000 2.141 282 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 282 L C 2.518 179.440 176.870 0.087 0.000 1.094 282 L CA 1.458 56.347 54.840 0.082 0.000 0.763 282 L CB -0.727 41.372 42.059 0.066 0.000 0.908 282 L HN 0.424 nan 8.230 nan 0.000 0.437 283 N N 1.012 119.744 118.700 0.054 0.000 2.043 283 N HA -0.231 4.508 4.740 -0.001 0.000 0.193 283 N C 1.851 177.415 175.510 0.090 0.000 1.037 283 N CA 1.599 54.689 53.050 0.066 0.000 0.851 283 N CB -0.265 38.240 38.487 0.031 0.000 1.027 283 N HN 0.149 nan 8.380 nan 0.000 0.422 284 L N 0.638 121.875 121.223 0.024 0.000 2.012 284 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 284 L C 2.361 179.265 176.870 0.057 0.000 1.073 284 L CA 1.322 56.153 54.840 -0.015 0.000 0.748 284 L CB -0.815 41.141 42.059 -0.172 0.000 0.891 284 L HN 0.043 nan 8.230 nan 0.000 0.431 285 V N -1.145 118.831 119.914 0.104 0.000 2.287 285 V HA -0.363 3.757 4.120 -0.001 0.000 0.248 285 V C 2.285 178.459 176.094 0.135 0.000 1.053 285 V CA 2.236 64.626 62.300 0.150 0.000 1.027 285 V CB -0.999 30.922 31.823 0.164 0.000 0.646 285 V HN 0.606 nan 8.190 nan 0.000 0.447 286 Y N 0.241 120.560 120.300 0.032 0.000 2.224 286 Y HA -0.208 4.342 4.550 -0.001 0.000 0.289 286 Y C 2.201 178.108 175.900 0.011 0.000 1.146 286 Y CA 1.597 59.707 58.100 0.017 0.000 1.182 286 Y CB -0.217 38.245 38.460 0.004 0.000 0.983 286 Y HN 0.147 nan 8.280 nan 0.000 0.524 287 L N -1.526 119.736 121.223 0.066 0.000 2.083 287 L HA -0.289 4.051 4.340 -0.001 0.000 0.209 287 L C 2.587 179.418 176.870 -0.065 0.000 1.083 287 L CA 1.224 56.054 54.840 -0.016 0.000 0.752 287 L CB -0.789 41.293 42.059 0.038 0.000 0.899 287 L HN 0.329 nan 8.230 nan 0.000 0.433 288 C N -0.486 118.803 119.300 -0.017 0.000 2.429 288 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 288 C C 2.759 177.720 174.990 -0.049 0.000 1.262 288 C CA 0.417 59.434 59.018 -0.000 0.000 1.733 288 C CB -0.650 27.135 27.740 0.074 0.000 2.010 288 C HN 0.492 nan 8.230 nan 0.000 0.483 289 E N 1.038 121.183 120.200 -0.092 0.000 2.051 289 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 289 E C 2.409 178.899 176.600 -0.183 0.000 0.991 289 E CA 1.586 57.907 56.400 -0.131 0.000 0.799 289 E CB -0.683 28.921 29.700 -0.159 0.000 0.748 289 E HN 0.652 nan 8.360 nan 0.000 0.449 290 A N 1.032 123.677 122.820 -0.291 0.000 1.940 290 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 290 A C 2.194 179.697 177.584 -0.135 0.000 1.176 290 A CA 1.117 53.003 52.037 -0.251 0.000 0.631 290 A CB -0.560 18.256 19.000 -0.306 0.000 0.814 290 A HN 0.195 nan 8.150 nan 0.000 0.446 291 L N -0.643 120.517 121.223 -0.105 0.000 2.611 291 L HA 0.087 4.426 4.340 -0.001 0.000 0.229 291 L C -0.135 176.704 176.870 -0.052 0.000 1.137 291 L CA -0.178 54.621 54.840 -0.069 0.000 0.901 291 L CB -0.399 41.628 42.059 -0.053 0.000 1.098 291 L HN 0.394 nan 8.230 nan 0.000 0.456 292 N N 0.933 119.599 118.700 -0.057 0.000 2.780 292 N HA -0.167 4.572 4.740 -0.001 0.000 0.247 292 N C -0.449 175.047 175.510 -0.025 0.000 1.076 292 N CA 0.681 53.706 53.050 -0.040 0.000 0.688 292 N CB -1.386 37.079 38.487 -0.036 0.000 0.957 292 N HN 0.314 nan 8.380 nan 0.000 0.551 293 L N 0.477 121.690 121.223 -0.017 0.000 2.637 293 L HA 0.244 4.584 4.340 -0.001 0.000 0.241 293 L C -1.237 175.643 176.870 0.017 0.000 1.398 293 L CA -1.294 53.548 54.840 0.003 0.000 0.895 293 L CB 1.191 43.261 42.059 0.017 0.000 1.183 293 L HN -0.107 nan 8.230 nan 0.000 0.497 294 P HA -0.120 nan 4.420 nan 0.000 0.219 294 P C 0.875 178.195 177.300 0.034 0.000 1.150 294 P CA 1.161 64.272 63.100 0.017 0.000 0.814 294 P CB 0.619 32.322 31.700 0.004 0.000 0.787 295 E N 0.100 120.313 120.200 0.023 0.000 2.077 295 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 295 E C 2.165 178.794 176.600 0.049 0.000 0.989 295 E CA 0.991 57.404 56.400 0.021 0.000 0.800 295 E CB -1.277 28.419 29.700 -0.008 0.000 0.746 295 E HN 0.031 nan 8.360 nan 0.000 0.452 296 V N 1.047 120.996 119.914 0.059 0.000 2.407 296 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 296 V C 2.199 178.448 176.094 0.259 0.000 1.055 296 V CA 1.724 64.104 62.300 0.134 0.000 1.049 296 V CB -0.863 31.048 31.823 0.147 0.000 0.662 296 V HN 0.352 nan 8.190 nan 0.000 0.455 297 A N 1.582 124.510 122.820 0.180 0.000 1.877 297 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 297 A C 2.382 180.069 177.584 0.171 0.000 1.186 297 A CA 2.048 54.195 52.037 0.183 0.000 0.620 297 A CB -0.514 18.546 19.000 0.100 0.000 0.822 297 A HN 0.690 nan 8.150 nan 0.000 0.443 298 R N -2.285 118.283 120.500 0.113 0.000 2.148 298 R HA -0.102 4.238 4.340 -0.001 0.000 0.223 298 R C 2.018 178.345 176.300 0.045 0.000 1.088 298 R CA 1.473 57.615 56.100 0.071 0.000 0.985 298 R CB -0.746 29.578 30.300 0.040 0.000 0.880 298 R HN 0.493 nan 8.270 nan 0.000 0.451 299 Y N 0.795 121.040 120.300 -0.092 0.000 2.097 299 Y HA -0.215 4.335 4.550 -0.001 0.000 0.282 299 Y C 1.329 177.048 175.900 -0.301 0.000 1.152 299 Y CA 1.709 59.650 58.100 -0.264 0.000 1.136 299 Y CB -0.281 37.929 38.460 -0.415 0.000 0.975 299 Y HN 0.063 nan 8.280 nan 0.000 0.498 300 W N -0.280 121.038 121.300 0.029 0.000 2.658 300 W HA -0.021 4.639 4.660 -0.001 0.000 0.263 300 W C 2.468 178.956 176.519 -0.051 0.000 1.274 300 W CA 0.686 58.000 57.345 -0.051 0.000 1.343 300 W CB -0.354 29.138 29.460 0.052 0.000 1.106 300 W HN 0.085 nan 8.180 nan 0.000 0.615 301 Q N 0.688 120.588 119.800 0.166 0.000 2.135 301 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 301 Q C 2.102 178.128 176.000 0.043 0.000 0.981 301 Q CA 1.665 57.530 55.803 0.103 0.000 0.856 301 Q CB -0.462 28.322 28.738 0.075 0.000 0.902 301 Q HN 0.148 nan 8.270 nan 0.000 0.425 302 Q N -0.569 119.208 119.800 -0.040 0.000 2.197 302 Q HA -0.132 4.207 4.340 -0.001 0.000 0.207 302 Q C 2.116 178.095 176.000 -0.034 0.000 0.984 302 Q CA 1.507 57.260 55.803 -0.084 0.000 0.869 302 Q CB -0.430 28.186 28.738 -0.203 0.000 0.906 302 Q HN 0.370 nan 8.270 nan 0.000 0.426 303 V N 0.993 120.914 119.914 0.012 0.000 2.332 303 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 303 V C 2.202 178.412 176.094 0.194 0.000 1.055 303 V CA 1.340 63.713 62.300 0.121 0.000 1.038 303 V CB -0.466 31.473 31.823 0.192 0.000 0.651 303 V HN 0.247 nan 8.190 nan 0.000 0.450 304 I N 0.020 120.684 120.570 0.157 0.000 2.277 304 I HA -0.090 4.079 4.170 -0.001 0.000 0.243 304 I C 2.221 178.354 176.117 0.026 0.000 1.094 304 I CA 1.201 62.567 61.300 0.110 0.000 1.393 304 I CB -1.430 36.634 38.000 0.107 0.000 1.078 304 I HN 0.295 nan 8.210 nan 0.000 0.417 305 D N 0.447 120.866 120.400 0.031 0.000 2.149 305 D HA -0.214 4.425 4.640 -0.001 0.000 0.198 305 D C 2.099 178.425 176.300 0.044 0.000 0.990 305 D CA 1.088 55.099 54.000 0.020 0.000 0.839 305 D CB -0.234 40.565 40.800 -0.002 0.000 0.948 305 D HN 0.164 nan 8.370 nan 0.000 0.460 306 M N 0.805 120.433 119.600 0.047 0.000 2.117 306 M HA -0.116 4.364 4.480 -0.001 0.000 0.262 306 M C 1.556 177.907 176.300 0.085 0.000 1.065 306 M CA 1.436 56.798 55.300 0.104 0.000 1.114 306 M CB -0.633 32.012 32.600 0.076 0.000 1.361 306 M HN -0.155 nan 8.290 nan 0.000 0.408 307 N N 0.309 118.988 118.700 -0.035 0.000 2.120 307 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 307 N C 1.167 176.552 175.510 -0.208 0.000 1.024 307 N CA 1.780 54.688 53.050 -0.236 0.000 0.852 307 N CB -0.208 37.878 38.487 -0.668 0.000 1.003 307 N HN 0.400 nan 8.380 nan 0.000 0.424 308 D N -0.995 119.328 120.400 -0.128 0.000 2.117 308 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 308 D C 1.621 177.932 176.300 0.017 0.000 0.987 308 D CA 0.788 54.741 54.000 -0.078 0.000 0.829 308 D CB -0.554 40.226 40.800 -0.033 0.000 0.961 308 D HN 0.404 nan 8.370 nan 0.000 0.460 309 Y N 1.580 121.842 120.300 -0.062 0.000 2.181 309 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 309 Y C 2.382 178.254 175.900 -0.046 0.000 1.146 309 Y CA 1.840 59.912 58.100 -0.046 0.000 1.164 309 Y CB -0.410 38.026 38.460 -0.040 0.000 0.982 309 Y HN -0.121 nan 8.280 nan 0.000 0.515 310 Q N 0.551 120.170 119.800 -0.302 0.000 2.084 310 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 310 Q C 2.277 178.139 176.000 -0.230 0.000 0.978 310 Q CA 2.077 57.668 55.803 -0.353 0.000 0.844 310 Q CB -0.168 28.459 28.738 -0.186 0.000 0.898 310 Q HN 0.508 nan 8.270 nan 0.000 0.426 311 R N -0.551 119.861 120.500 -0.147 0.000 2.062 311 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 311 R C 2.521 178.798 176.300 -0.037 0.000 1.136 311 R CA 1.555 57.637 56.100 -0.030 0.000 0.948 311 R CB -0.385 29.925 30.300 0.016 0.000 0.845 311 R HN 0.211 nan 8.270 nan 0.000 0.430 312 R N 1.552 121.982 120.500 -0.118 0.000 2.081 312 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 312 R C 2.390 178.480 176.300 -0.351 0.000 1.131 312 R CA 1.937 57.819 56.100 -0.363 0.000 0.960 312 R CB -0.148 30.049 30.300 -0.171 0.000 0.856 312 R HN 0.222 nan 8.270 nan 0.000 0.436 313 R N -0.771 119.548 120.500 -0.301 0.000 2.148 313 R HA -0.138 4.202 4.340 -0.001 0.000 0.227 313 R C 2.003 178.195 176.300 -0.180 0.000 1.103 313 R CA 1.354 57.288 56.100 -0.276 0.000 0.983 313 R CB -0.768 29.280 30.300 -0.421 0.000 0.874 313 R HN 0.237 nan 8.270 nan 0.000 0.451 314 F N 2.162 121.945 119.950 -0.277 0.000 2.134 314 F HA -0.004 4.522 4.527 -0.001 0.000 0.299 314 F C 2.449 178.083 175.800 -0.276 0.000 1.097 314 F CA 1.369 59.237 58.000 -0.220 0.000 1.264 314 F CB -0.375 38.534 39.000 -0.152 0.000 1.001 314 F HN 0.156 nan 8.300 nan 0.000 0.479 315 A N -0.817 121.842 122.820 -0.268 0.000 1.930 315 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 315 A C 2.340 179.664 177.584 -0.434 0.000 1.175 315 A CA 1.900 53.709 52.037 -0.381 0.000 0.627 315 A CB -1.125 17.637 19.000 -0.397 0.000 0.815 315 A HN 0.403 nan 8.150 nan 0.000 0.443 316 S N -0.617 114.853 115.700 -0.383 0.000 2.368 316 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 316 S C 2.051 176.460 174.600 -0.318 0.000 1.029 316 S CA 1.085 59.102 58.200 -0.305 0.000 0.988 316 S CB -0.388 62.675 63.200 -0.229 0.000 0.838 316 S HN 0.664 nan 8.310 nan 0.000 0.462 317 R N 1.208 121.499 120.500 -0.349 0.000 2.096 317 R HA -0.143 4.196 4.340 -0.001 0.000 0.240 317 R C 2.099 178.057 176.300 -0.571 0.000 1.139 317 R CA 1.699 57.586 56.100 -0.355 0.000 0.952 317 R CB -0.537 29.571 30.300 -0.319 0.000 0.854 317 R HN 0.404 nan 8.270 nan 0.000 0.436 318 I N 0.509 120.512 120.570 -0.946 0.000 2.142 318 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 318 I C 2.390 178.083 176.117 -0.706 0.000 1.078 318 I CA 1.324 61.829 61.300 -1.325 0.000 1.343 318 I CB -0.251 37.025 38.000 -1.207 0.000 1.046 318 I HN 0.194 nan 8.210 nan 0.000 0.405 319 I N 0.626 120.900 120.570 -0.493 0.000 2.179 319 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 319 I C 2.106 178.054 176.117 -0.281 0.000 1.088 319 I CA 1.405 62.505 61.300 -0.332 0.000 1.357 319 I CB -0.538 37.316 38.000 -0.243 0.000 1.051 319 I HN 0.226 nan 8.210 nan 0.000 0.409 320 D N 0.589 120.837 120.400 -0.253 0.000 2.097 320 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 320 D C 2.412 178.598 176.300 -0.190 0.000 0.989 320 D CA 1.381 55.278 54.000 -0.171 0.000 0.827 320 D CB -0.263 40.461 40.800 -0.128 0.000 0.966 320 D HN 0.148 nan 8.370 nan 0.000 0.456 321 S N 0.114 115.665 115.700 -0.247 0.000 2.399 321 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 321 S C 1.226 175.410 174.600 -0.692 0.000 1.022 321 S CA 0.373 58.404 58.200 -0.280 0.000 0.983 321 S CB -0.034 63.133 63.200 -0.055 0.000 0.803 321 S HN 0.118 nan 8.310 nan 0.000 0.480 322 L N 1.836 122.619 121.223 -0.732 0.000 2.922 322 L HA 0.350 4.690 4.340 -0.001 0.000 0.244 322 L C -0.389 176.176 176.870 -0.508 0.000 1.324 322 L CA 0.259 54.578 54.840 -0.867 0.000 1.172 322 L CB -1.793 39.908 42.059 -0.597 0.000 1.545 322 L HN 0.229 nan 8.230 nan 0.000 0.438 323 F N -0.847 119.040 119.950 -0.104 0.000 3.074 323 F HA -0.385 4.141 4.527 -0.001 0.000 0.289 323 F C 1.111 176.871 175.800 -0.068 0.000 0.863 323 F CA 0.322 58.294 58.000 -0.047 0.000 1.121 323 F CB -2.079 36.915 39.000 -0.010 0.000 1.169 323 F HN 0.562 nan 8.300 nan 0.000 0.570 324 N N -1.333 117.365 118.700 -0.004 0.000 2.800 324 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 324 N C 0.052 175.536 175.510 -0.043 0.000 1.078 324 N CA 1.474 54.505 53.050 -0.033 0.000 0.804 324 N CB -1.041 37.449 38.487 0.005 0.000 1.135 324 N HN 0.622 nan 8.380 nan 0.000 0.565 325 T N -1.086 113.435 114.554 -0.056 0.000 3.105 325 T HA 0.467 4.817 4.350 -0.001 0.000 0.321 325 T C 0.346 174.974 174.700 -0.121 0.000 1.135 325 T CA -0.130 61.929 62.100 -0.068 0.000 1.053 325 T CB 1.553 70.404 68.868 -0.029 0.000 1.133 325 T HN 0.124 nan 8.240 nan 0.000 0.463 326 V N 1.408 121.239 119.914 -0.138 0.000 3.346 326 V HA 0.415 4.534 4.120 -0.001 0.000 0.309 326 V C 0.761 176.758 176.094 -0.161 0.000 1.457 326 V CA -0.199 61.996 62.300 -0.175 0.000 1.069 326 V CB -0.352 31.368 31.823 -0.172 0.000 0.944 326 V HN 0.841 nan 8.190 nan 0.000 0.449 327 T N 2.932 117.410 114.554 -0.127 0.000 2.871 327 T HA 0.117 4.466 4.350 -0.001 0.000 0.296 327 T C 0.534 175.124 174.700 -0.182 0.000 0.998 327 T CA 1.251 63.272 62.100 -0.131 0.000 1.162 327 T CB -0.033 68.787 68.868 -0.080 0.000 0.947 327 T HN 0.688 nan 8.240 nan 0.000 0.536 328 D N 0.448 120.654 120.400 -0.323 0.000 3.077 328 D HA -0.146 4.493 4.640 -0.001 0.000 0.217 328 D C 0.055 176.172 176.300 -0.305 0.000 1.162 328 D CA 1.140 54.853 54.000 -0.479 0.000 0.943 328 D CB -0.664 40.046 40.800 -0.151 0.000 1.122 328 D HN 0.609 nan 8.370 nan 0.000 0.413 329 K N 0.865 121.124 120.400 -0.236 0.000 2.201 329 K HA 0.287 4.607 4.320 -0.001 0.000 0.278 329 K C 0.553 177.203 176.600 0.084 0.000 1.027 329 K CA -0.506 55.735 56.287 -0.076 0.000 0.909 329 K CB 1.776 34.069 32.500 -0.344 0.000 1.062 329 K HN -0.041 nan 8.250 nan 0.000 0.465 330 K N 4.203 124.771 120.400 0.280 0.000 2.349 330 K HA 0.170 4.490 4.320 -0.001 0.000 0.289 330 K C -0.855 175.871 176.600 0.209 0.000 1.064 330 K CA -0.021 56.410 56.287 0.239 0.000 0.947 330 K CB 0.261 32.828 32.500 0.112 0.000 1.007 330 K HN 0.476 nan 8.250 nan 0.000 0.478 331 I N 3.762 124.444 120.570 0.186 0.000 2.466 331 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 331 I C -0.352 175.865 176.117 0.168 0.000 1.026 331 I CA -0.962 60.434 61.300 0.161 0.000 1.078 331 I CB 2.030 40.098 38.000 0.113 0.000 1.249 331 I HN 0.651 nan 8.210 nan 0.000 0.429 332 A N 7.553 130.458 122.820 0.142 0.000 2.320 332 A HA 0.637 4.957 4.320 -0.001 0.000 0.287 332 A C -0.361 177.300 177.584 0.129 0.000 1.181 332 A CA -0.310 51.806 52.037 0.132 0.000 0.831 332 A CB 0.216 19.262 19.000 0.077 0.000 1.102 332 A HN 0.533 nan 8.150 nan 0.000 0.513 333 I N 4.217 124.876 120.570 0.149 0.000 2.330 333 I HA 0.196 4.365 4.170 -0.001 0.000 0.286 333 I C -0.419 175.771 176.117 0.122 0.000 1.025 333 I CA -0.069 61.325 61.300 0.157 0.000 1.197 333 I CB 0.612 38.745 38.000 0.223 0.000 1.358 333 I HN 0.502 nan 8.210 nan 0.000 0.467 334 L N 6.142 127.360 121.223 -0.008 0.000 2.259 334 L HA 0.650 4.989 4.340 -0.001 0.000 0.288 334 L C 0.566 177.425 176.870 -0.019 0.000 1.051 334 L CA -0.364 54.332 54.840 -0.240 0.000 0.824 334 L CB 0.882 42.412 42.059 -0.881 0.000 1.206 334 L HN 0.855 nan 8.230 nan 0.000 0.429 335 G N 2.121 111.138 108.800 0.363 0.000 3.367 335 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 335 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 335 G C -0.782 174.385 174.900 0.445 0.000 1.146 335 G CA -0.677 44.794 45.100 0.618 0.000 0.913 335 G HN 0.490 nan 8.290 nan 0.000 0.554 336 F N 2.158 122.280 119.950 0.287 0.000 2.747 336 F HA 0.637 5.163 4.527 -0.001 0.000 0.305 336 F C 1.823 177.747 175.800 0.207 0.000 1.065 336 F CA 1.186 59.299 58.000 0.188 0.000 1.230 336 F CB 0.373 39.438 39.000 0.109 0.000 1.027 336 F HN 1.000 nan 8.300 nan 0.000 0.607 337 A N 0.723 123.768 122.820 0.376 0.000 2.466 337 A HA 0.130 4.450 4.320 -0.001 0.000 0.238 337 A C 0.916 178.554 177.584 0.090 0.000 1.074 337 A CA 0.168 52.361 52.037 0.260 0.000 0.774 337 A CB -0.550 18.637 19.000 0.312 0.000 1.015 337 A HN 0.565 nan 8.150 nan 0.000 0.498 338 F N 0.187 120.118 119.950 -0.032 0.000 2.502 338 F HA 0.188 4.715 4.527 -0.001 0.000 0.298 338 F C 0.687 176.417 175.800 -0.116 0.000 1.111 338 F CA 0.777 58.730 58.000 -0.078 0.000 1.445 338 F CB -0.177 38.779 39.000 -0.073 0.000 1.081 338 F HN 0.616 nan 8.300 nan 0.000 0.558 339 K N 0.540 120.454 120.400 -0.810 0.000 2.617 339 K HA 0.330 4.650 4.320 -0.001 0.000 0.293 339 K C -1.383 174.706 176.600 -0.853 0.000 1.034 339 K CA -1.216 54.608 56.287 -0.771 0.000 0.884 339 K CB 1.237 33.197 32.500 -0.900 0.000 1.541 339 K HN 0.143 nan 8.250 nan 0.000 0.409 340 K N 0.242 120.091 120.400 -0.919 0.000 2.168 340 K HA 0.189 4.509 4.320 -0.001 0.000 0.258 340 K C -0.776 175.357 176.600 -0.779 0.000 1.010 340 K CA 0.196 55.666 56.287 -1.360 0.000 0.929 340 K CB 0.302 32.170 32.500 -1.053 0.000 0.998 340 K HN 0.665 nan 8.250 nan 0.000 0.479 341 D N -0.911 119.115 120.400 -0.623 0.000 3.068 341 D HA -0.150 4.489 4.640 -0.001 0.000 0.218 341 D C -0.765 175.659 176.300 0.207 0.000 1.145 341 D CA 1.656 55.700 54.000 0.072 0.000 0.896 341 D CB -1.380 39.416 40.800 -0.008 0.000 1.105 341 D HN 0.746 nan 8.370 nan 0.000 0.423 342 T N -2.088 112.594 114.554 0.213 0.000 2.903 342 T HA 0.594 4.944 4.350 -0.001 0.000 0.299 342 T C 0.975 175.961 174.700 0.476 0.000 1.093 342 T CA 0.105 62.404 62.100 0.332 0.000 1.002 342 T CB 1.811 70.754 68.868 0.126 0.000 1.127 342 T HN -0.044 nan 8.240 nan 0.000 0.488 343 G N 1.288 110.369 108.800 0.467 0.000 3.088 343 G HA2 0.167 4.127 3.960 -0.001 0.000 0.217 343 G HA3 0.167 4.127 3.960 -0.001 0.000 0.217 343 G C 0.228 175.327 174.900 0.331 0.000 1.159 343 G CA -0.150 45.161 45.100 0.351 0.000 0.760 343 G HN 0.666 nan 8.290 nan 0.000 0.550 344 D N 0.933 121.546 120.400 0.355 0.000 2.390 344 D HA 0.212 4.851 4.640 -0.001 0.000 0.249 344 D C 1.549 178.045 176.300 0.326 0.000 1.144 344 D CA 0.333 54.494 54.000 0.269 0.000 0.880 344 D CB 1.372 42.204 40.800 0.055 0.000 1.182 344 D HN 0.089 nan 8.370 nan 0.000 0.451 345 T N 0.374 115.065 114.554 0.228 0.000 3.085 345 T HA 0.214 4.563 4.350 -0.001 0.000 0.264 345 T C 0.848 175.597 174.700 0.082 0.000 1.019 345 T CA -0.474 61.754 62.100 0.213 0.000 0.910 345 T CB 0.019 69.058 68.868 0.285 0.000 1.059 345 T HN 0.222 nan 8.240 nan 0.000 0.542 346 R N 2.541 123.023 120.500 -0.030 0.000 2.458 346 R HA 0.105 4.445 4.340 -0.001 0.000 0.303 346 R C 0.136 176.355 176.300 -0.135 0.000 1.013 346 R CA 0.036 56.070 56.100 -0.110 0.000 1.026 346 R CB 0.029 30.208 30.300 -0.201 0.000 0.948 346 R HN 0.273 nan 8.270 nan 0.000 0.417 347 E N -0.388 119.807 120.200 -0.008 0.000 2.883 347 E HA -0.232 4.117 4.350 -0.001 0.000 0.271 347 E C -0.278 176.407 176.600 0.141 0.000 1.049 347 E CA 1.062 57.532 56.400 0.117 0.000 0.817 347 E CB -1.391 28.345 29.700 0.059 0.000 1.407 347 E HN 0.614 nan 8.360 nan 0.000 0.434 348 S N -0.387 115.358 115.700 0.075 0.000 2.560 348 S HA 0.142 4.611 4.470 -0.001 0.000 0.284 348 S C 1.492 176.142 174.600 0.083 0.000 1.327 348 S CA 0.466 58.705 58.200 0.064 0.000 1.055 348 S CB 0.959 64.112 63.200 -0.078 0.000 0.868 348 S HN 0.216 nan 8.310 nan 0.000 0.506 349 S N 3.570 119.307 115.700 0.062 0.000 2.442 349 S HA -0.081 4.388 4.470 -0.001 0.000 0.236 349 S C 2.091 176.715 174.600 0.039 0.000 1.007 349 S CA 1.287 59.532 58.200 0.075 0.000 0.965 349 S CB -0.293 62.895 63.200 -0.020 0.000 0.773 349 S HN 0.768 nan 8.310 nan 0.000 0.504 350 S N 1.727 117.353 115.700 -0.124 0.000 2.383 350 S HA -0.039 4.430 4.470 -0.001 0.000 0.229 350 S C 1.716 176.134 174.600 -0.304 0.000 1.030 350 S CA 1.000 59.054 58.200 -0.244 0.000 1.002 350 S CB -0.369 62.516 63.200 -0.524 0.000 0.829 350 S HN 0.472 nan 8.310 nan 0.000 0.467 351 I N -0.045 120.267 120.570 -0.429 0.000 2.179 351 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 351 I C 2.040 178.014 176.117 -0.239 0.000 1.088 351 I CA 1.442 62.559 61.300 -0.304 0.000 1.357 351 I CB -0.377 37.398 38.000 -0.376 0.000 1.051 351 I HN 0.263 nan 8.210 nan 0.000 0.409 352 Y N 0.183 120.427 120.300 -0.094 0.000 2.184 352 Y HA -0.170 4.380 4.550 -0.001 0.000 0.290 352 Y C 2.473 178.364 175.900 -0.015 0.000 1.129 352 Y CA 0.945 58.975 58.100 -0.116 0.000 1.144 352 Y CB -0.301 38.109 38.460 -0.084 0.000 0.995 352 Y HN 0.012 nan 8.280 nan 0.000 0.513 353 I N -0.550 120.175 120.570 0.259 0.000 2.163 353 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 353 I C 2.297 178.533 176.117 0.198 0.000 1.085 353 I CA 1.467 62.945 61.300 0.296 0.000 1.347 353 I CB -1.529 36.631 38.000 0.267 0.000 1.044 353 I HN 0.140 nan 8.210 nan 0.000 0.408 354 S N 0.706 116.488 115.700 0.136 0.000 2.359 354 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 354 S C 1.962 176.606 174.600 0.075 0.000 1.035 354 S CA 1.305 59.585 58.200 0.133 0.000 1.018 354 S CB -0.190 63.135 63.200 0.208 0.000 0.876 354 S HN 0.433 nan 8.310 nan 0.000 0.448 355 K N 0.082 120.479 120.400 -0.005 0.000 2.032 355 K HA -0.113 4.207 4.320 -0.001 0.000 0.209 355 K C 1.946 178.518 176.600 -0.046 0.000 1.048 355 K CA 1.564 57.803 56.287 -0.079 0.000 0.927 355 K CB -0.385 31.984 32.500 -0.218 0.000 0.712 355 K HN 0.431 nan 8.250 nan 0.000 0.441 356 Y N 1.147 121.461 120.300 0.024 0.000 2.151 356 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 356 Y C 2.205 178.094 175.900 -0.018 0.000 1.166 356 Y CA 0.924 59.028 58.100 0.006 0.000 1.163 356 Y CB -0.137 38.324 38.460 0.002 0.000 0.974 356 Y HN 0.008 nan 8.280 nan 0.000 0.511 357 L N -0.994 120.318 121.223 0.148 0.000 2.109 357 L HA -0.226 4.114 4.340 -0.001 0.000 0.207 357 L C 2.260 179.155 176.870 0.041 0.000 1.086 357 L CA 1.081 55.956 54.840 0.058 0.000 0.760 357 L CB -0.420 41.664 42.059 0.043 0.000 0.910 357 L HN 0.342 nan 8.230 nan 0.000 0.437 358 M N -0.481 119.150 119.600 0.051 0.000 2.213 358 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 358 M C 1.495 177.811 176.300 0.027 0.000 1.062 358 M CA 1.388 56.711 55.300 0.039 0.000 1.105 358 M CB -0.406 32.214 32.600 0.033 0.000 1.385 358 M HN 0.160 nan 8.290 nan 0.000 0.417 359 D N 0.311 120.730 120.400 0.033 0.000 2.263 359 D HA -0.118 4.522 4.640 -0.001 0.000 0.208 359 D C 1.736 178.050 176.300 0.022 0.000 0.971 359 D CA 0.983 55.002 54.000 0.031 0.000 0.867 359 D CB -0.181 40.652 40.800 0.056 0.000 0.929 359 D HN 0.389 nan 8.370 nan 0.000 0.492 360 E N -0.307 119.900 120.200 0.013 0.000 2.478 360 E HA 0.117 4.467 4.350 -0.001 0.000 0.194 360 E C 1.341 177.922 176.600 -0.032 0.000 1.045 360 E CA 0.452 56.843 56.400 -0.015 0.000 0.868 360 E CB 0.414 30.093 29.700 -0.036 0.000 0.885 360 E HN 0.271 nan 8.360 nan 0.000 0.505 361 G N 1.581 110.370 108.800 -0.019 0.000 2.149 361 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.235 361 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.235 361 G C 0.462 175.303 174.900 -0.098 0.000 1.018 361 G CA 0.238 45.320 45.100 -0.030 0.000 0.728 361 G HN 0.498 nan 8.290 nan 0.000 0.508 362 A N -0.379 122.400 122.820 -0.068 0.000 2.366 362 A HA 0.641 4.961 4.320 -0.001 0.000 0.249 362 A C 0.214 177.813 177.584 0.024 0.000 1.084 362 A CA 0.004 51.988 52.037 -0.089 0.000 0.794 362 A CB 0.323 19.304 19.000 -0.031 0.000 1.034 362 A HN 0.662 nan 8.150 nan 0.000 0.491 363 H N 0.858 119.981 119.070 0.089 0.000 2.661 363 H HA 0.381 4.936 4.556 -0.001 0.000 0.290 363 H C -0.849 174.605 175.328 0.209 0.000 1.082 363 H CA -0.535 55.594 56.048 0.136 0.000 1.234 363 H CB 0.558 30.427 29.762 0.178 0.000 1.387 363 H HN 0.451 nan 8.280 nan 0.000 0.476 364 L N 4.455 125.836 121.223 0.263 0.000 2.290 364 L HA 0.242 4.582 4.340 -0.001 0.000 0.284 364 L C 0.254 177.236 176.870 0.186 0.000 1.078 364 L CA -0.271 54.700 54.840 0.219 0.000 0.815 364 L CB 0.563 42.705 42.059 0.138 0.000 1.162 364 L HN 0.632 nan 8.230 nan 0.000 0.435 365 H N 5.143 124.266 119.070 0.088 0.000 2.595 365 H HA 0.462 5.017 4.556 -0.001 0.000 0.313 365 H C -0.568 174.807 175.328 0.079 0.000 1.023 365 H CA -0.562 55.526 56.048 0.067 0.000 1.218 365 H CB 1.985 31.786 29.762 0.065 0.000 1.403 365 H HN 0.444 nan 8.280 nan 0.000 0.477 366 I N 3.964 124.606 120.570 0.120 0.000 2.354 366 I HA 0.127 4.296 4.170 -0.001 0.000 0.292 366 I C -0.847 175.348 176.117 0.131 0.000 0.989 366 I CA -0.776 60.590 61.300 0.110 0.000 1.188 366 I CB 1.264 39.259 38.000 -0.009 0.000 1.342 366 I HN 0.484 nan 8.210 nan 0.000 0.457 367 Y N 6.348 126.679 120.300 0.053 0.000 2.350 367 Y HA 0.476 5.025 4.550 -0.001 0.000 0.338 367 Y C -1.207 174.757 175.900 0.106 0.000 0.961 367 Y CA -0.624 57.499 58.100 0.039 0.000 1.100 367 Y CB 1.341 39.811 38.460 0.018 0.000 1.179 367 Y HN 0.514 nan 8.280 nan 0.000 0.454 368 D N 7.695 127.602 120.400 -0.822 0.000 2.896 368 D HA 0.281 4.920 4.640 -0.001 0.000 0.241 368 D C -2.347 173.286 176.300 -1.112 0.000 1.188 368 D CA -1.953 51.619 54.000 -0.713 0.000 0.879 368 D CB 3.253 43.971 40.800 -0.137 0.000 1.553 368 D HN 0.371 nan 8.370 nan 0.000 0.515 369 P HA 0.035 nan 4.420 nan 0.000 0.233 369 P C 0.666 177.566 177.300 -0.666 0.000 1.167 369 P CA 0.485 63.087 63.100 -0.829 0.000 0.770 369 P CB 0.852 32.054 31.700 -0.830 0.000 0.837 370 K N -1.142 118.880 120.400 -0.630 0.000 2.504 370 K HA 0.169 4.489 4.320 -0.001 0.000 0.203 370 K C 0.439 176.939 176.600 -0.166 0.000 1.350 370 K CA 0.166 56.223 56.287 -0.384 0.000 0.953 370 K CB 0.499 32.802 32.500 -0.327 0.000 1.243 370 K HN -0.035 nan 8.250 nan 0.000 0.534 371 V N 6.339 126.206 119.914 -0.078 0.000 2.529 371 V HA 0.051 4.170 4.120 -0.001 0.000 0.292 371 V C -2.099 173.954 176.094 -0.068 0.000 1.028 371 V CA -1.032 61.277 62.300 0.016 0.000 1.074 371 V CB 0.383 32.284 31.823 0.130 0.000 0.958 371 V HN 0.138 nan 8.190 nan 0.000 0.481 372 P HA 0.154 nan 4.420 nan 0.000 0.271 372 P C 0.575 177.822 177.300 -0.088 0.000 1.216 372 P CA -0.492 62.567 63.100 -0.070 0.000 0.776 372 P CB 0.591 32.263 31.700 -0.045 0.000 0.881 373 R N 1.972 122.409 120.500 -0.104 0.000 2.120 373 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 373 R C 1.110 177.341 176.300 -0.116 0.000 1.123 373 R CA 1.488 57.513 56.100 -0.126 0.000 0.975 373 R CB -0.755 29.481 30.300 -0.106 0.000 0.866 373 R HN 0.256 nan 8.270 nan 0.000 0.446 374 E N 1.008 121.160 120.200 -0.081 0.000 2.110 374 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 374 E C 1.962 178.527 176.600 -0.059 0.000 0.988 374 E CA 1.487 57.849 56.400 -0.064 0.000 0.804 374 E CB -0.164 29.509 29.700 -0.045 0.000 0.745 374 E HN 0.382 nan 8.360 nan 0.000 0.458 375 Q N 0.460 120.231 119.800 -0.049 0.000 2.119 375 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 375 Q C 1.876 177.847 176.000 -0.047 0.000 0.972 375 Q CA 1.289 57.083 55.803 -0.015 0.000 0.847 375 Q CB -0.174 28.584 28.738 0.033 0.000 0.903 375 Q HN 0.377 nan 8.270 nan 0.000 0.433 376 I N -0.787 119.677 120.570 -0.177 0.000 2.226 376 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 376 I C 2.037 178.002 176.117 -0.254 0.000 1.100 376 I CA 0.866 61.908 61.300 -0.429 0.000 1.374 376 I CB -0.369 37.204 38.000 -0.712 0.000 1.057 376 I HN 0.051 nan 8.210 nan 0.000 0.413 377 V N 0.498 120.308 119.914 -0.172 0.000 2.255 377 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 377 V C 2.476 178.535 176.094 -0.059 0.000 1.051 377 V CA 1.782 64.019 62.300 -0.107 0.000 1.018 377 V CB -0.541 31.230 31.823 -0.087 0.000 0.641 377 V HN 0.241 nan 8.190 nan 0.000 0.445 378 V N 0.193 120.084 119.914 -0.040 0.000 2.287 378 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 378 V C 2.306 178.404 176.094 0.006 0.000 1.053 378 V CA 2.331 64.624 62.300 -0.011 0.000 1.027 378 V CB -0.727 31.097 31.823 0.002 0.000 0.646 378 V HN 0.581 nan 8.190 nan 0.000 0.447 379 D N -0.067 120.355 120.400 0.036 0.000 2.178 379 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 379 D C 1.859 178.190 176.300 0.051 0.000 0.980 379 D CA 1.216 55.266 54.000 0.083 0.000 0.842 379 D CB -0.077 40.877 40.800 0.256 0.000 0.948 379 D HN 0.375 nan 8.370 nan 0.000 0.472 380 L N 0.083 121.330 121.223 0.039 0.000 2.592 380 L HA 0.096 4.435 4.340 -0.001 0.000 0.227 380 L C 0.698 177.559 176.870 -0.014 0.000 1.127 380 L CA 0.018 54.868 54.840 0.016 0.000 0.884 380 L CB 0.260 42.333 42.059 0.022 0.000 1.065 380 L HN -0.232 nan 8.230 nan 0.000 0.457 381 S N -1.469 114.221 115.700 -0.017 0.000 2.654 381 S HA 0.477 4.947 4.470 -0.001 0.000 0.283 381 S C 0.485 175.075 174.600 -0.018 0.000 1.180 381 S CA -0.404 57.785 58.200 -0.018 0.000 1.021 381 S CB 0.716 63.905 63.200 -0.018 0.000 1.018 381 S HN 0.430 nan 8.310 nan 0.000 0.532 389 D N 1.927 122.322 120.400 -0.008 0.000 2.178 389 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 389 D C 1.592 177.891 176.300 -0.002 0.000 0.980 389 D CA 1.436 55.433 54.000 -0.006 0.000 0.842 389 D CB 0.389 41.188 40.800 -0.001 0.000 0.948 389 D HN 0.449 nan 8.370 nan 0.000 0.472 390 Q N -0.383 119.417 119.800 0.000 0.000 2.046 390 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 390 Q C 2.119 178.122 176.000 0.005 0.000 0.975 390 Q CA 1.224 57.032 55.803 0.008 0.000 0.836 390 Q CB 0.139 28.881 28.738 0.007 0.000 0.896 390 Q HN 0.208 nan 8.270 nan 0.000 0.428 391 V N 0.206 120.115 119.914 -0.009 0.000 2.343 391 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 391 V C 2.330 178.404 176.094 -0.033 0.000 1.051 391 V CA 1.881 64.168 62.300 -0.022 0.000 1.036 391 V CB -0.684 31.120 31.823 -0.032 0.000 0.654 391 V HN 0.343 nan 8.190 nan 0.000 0.451 392 S N -0.697 114.985 115.700 -0.030 0.000 2.382 392 S HA -0.188 4.281 4.470 -0.001 0.000 0.228 392 S C 2.190 176.766 174.600 -0.040 0.000 1.027 392 S CA 1.603 59.780 58.200 -0.037 0.000 0.991 392 S CB -0.176 63.007 63.200 -0.028 0.000 0.823 392 S HN 0.560 nan 8.310 nan 0.000 0.469 393 R N -0.131 120.358 120.500 -0.019 0.000 2.093 393 R HA 0.186 4.525 4.340 -0.001 0.000 0.224 393 R C 1.864 178.159 176.300 -0.009 0.000 1.101 393 R CA 1.093 57.187 56.100 -0.010 0.000 0.979 393 R CB -0.113 30.204 30.300 0.028 0.000 0.877 393 R HN 0.389 nan 8.270 nan 0.000 0.441 394 L N -0.192 121.048 121.223 0.028 0.000 2.609 394 L HA 0.221 4.561 4.340 -0.001 0.000 0.230 394 L C -0.097 176.795 176.870 0.036 0.000 1.087 394 L CA -0.100 54.804 54.840 0.107 0.000 0.874 394 L CB 0.969 43.105 42.059 0.127 0.000 1.114 394 L HN -0.139 nan 8.230 nan 0.000 0.488 395 V N 0.135 120.024 119.914 -0.041 0.000 2.417 395 V HA 0.380 4.499 4.120 -0.001 0.000 0.291 395 V C -0.232 175.754 176.094 -0.180 0.000 1.024 395 V CA -0.259 61.989 62.300 -0.087 0.000 0.861 395 V CB 1.622 33.403 31.823 -0.070 0.000 0.985 395 V HN 0.056 nan 8.190 nan 0.000 0.436 396 T N 5.997 120.373 114.554 -0.297 0.000 2.824 396 T HA 0.565 4.914 4.350 -0.001 0.000 0.282 396 T C -0.470 174.088 174.700 -0.236 0.000 0.993 396 T CA -0.379 61.499 62.100 -0.370 0.000 0.967 396 T CB 1.272 69.648 68.868 -0.820 0.000 0.960 396 T HN 0.279 nan 8.240 nan 0.000 0.441 397 I N 3.148 123.628 120.570 -0.151 0.000 2.304 397 I HA 0.334 4.504 4.170 -0.001 0.000 0.291 397 I C 0.731 176.834 176.117 -0.024 0.000 1.018 397 I CA -0.449 60.794 61.300 -0.097 0.000 1.260 397 I CB 0.625 38.552 38.000 -0.122 0.000 1.390 397 I HN 0.537 nan 8.210 nan 0.000 0.475 398 S N 5.945 121.681 115.700 0.060 0.000 2.616 398 S HA 0.289 4.758 4.470 -0.001 0.000 0.277 398 S C 1.141 175.855 174.600 0.190 0.000 1.234 398 S CA -0.767 57.513 58.200 0.134 0.000 1.028 398 S CB 1.644 64.957 63.200 0.188 0.000 0.988 398 S HN 0.697 nan 8.310 nan 0.000 0.522 399 K N 0.330 120.821 120.400 0.151 0.000 2.323 399 K HA 0.137 4.456 4.320 -0.001 0.000 0.197 399 K C -0.287 176.426 176.600 0.188 0.000 1.043 399 K CA 0.487 56.869 56.287 0.159 0.000 0.997 399 K CB -0.076 32.468 32.500 0.074 0.000 0.807 399 K HN 0.676 nan 8.250 nan 0.000 0.497 400 D N -1.552 118.862 120.400 0.023 0.000 2.602 400 D HA 0.226 4.865 4.640 -0.001 0.000 0.236 400 D C -2.486 173.511 176.300 -0.505 0.000 1.209 400 D CA -2.063 51.733 54.000 -0.340 0.000 0.831 400 D CB 2.074 42.803 40.800 -0.118 0.000 1.478 400 D HN -0.317 nan 8.370 nan 0.000 0.438 401 P HA -0.098 nan 4.420 nan 0.000 0.218 401 P C 0.687 177.718 177.300 -0.450 0.000 1.149 401 P CA 1.070 63.767 63.100 -0.672 0.000 0.817 401 P CB -0.103 31.129 31.700 -0.779 0.000 0.785 402 Y N 0.072 120.262 120.300 -0.182 0.000 2.242 402 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 402 Y C 2.638 178.496 175.900 -0.071 0.000 1.137 402 Y CA 1.103 59.138 58.100 -0.110 0.000 1.181 402 Y CB -1.017 37.382 38.460 -0.101 0.000 0.989 402 Y HN 0.055 nan 8.280 nan 0.000 0.527 403 E N 0.396 120.637 120.200 0.068 0.000 2.031 403 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 403 E C 2.420 179.045 176.600 0.042 0.000 0.994 403 E CA 1.195 57.629 56.400 0.056 0.000 0.800 403 E CB -0.243 29.495 29.700 0.064 0.000 0.752 403 E HN 0.385 nan 8.360 nan 0.000 0.447 404 A N 0.187 123.033 122.820 0.042 0.000 1.940 404 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 404 A C 2.345 179.922 177.584 -0.012 0.000 1.176 404 A CA 1.630 53.709 52.037 0.070 0.000 0.631 404 A CB -0.740 18.317 19.000 0.094 0.000 0.814 404 A HN 0.535 nan 8.150 nan 0.000 0.446 405 C N -0.252 119.034 119.300 -0.023 0.000 2.563 405 C HA 0.096 4.556 4.460 -0.001 0.000 0.268 405 C C 0.956 175.946 174.990 0.000 0.000 1.365 405 C CA -0.459 58.559 59.018 -0.000 0.000 1.754 405 C CB -1.040 26.704 27.740 0.006 0.000 1.932 405 C HN 0.572 nan 8.230 nan 0.000 0.536 406 D N 0.626 121.017 120.400 -0.015 0.000 2.389 406 D HA 0.275 4.914 4.640 -0.001 0.000 0.263 406 D C 1.260 177.517 176.300 -0.071 0.000 1.255 406 D CA 1.524 55.510 54.000 -0.023 0.000 0.914 406 D CB 0.192 40.986 40.800 -0.011 0.000 1.116 406 D HN 0.543 nan 8.370 nan 0.000 0.502 407 G N 2.818 111.578 108.800 -0.066 0.000 2.155 407 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.257 407 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.257 407 G C 0.501 175.341 174.900 -0.100 0.000 0.983 407 G CA 0.416 45.461 45.100 -0.090 0.000 0.676 407 G HN 0.895 nan 8.290 nan 0.000 0.528 408 A N -0.396 122.387 122.820 -0.060 0.000 2.371 408 A HA 0.645 4.964 4.320 -0.001 0.000 0.257 408 A C 1.119 178.715 177.584 0.020 0.000 1.089 408 A CA 0.444 52.487 52.037 0.011 0.000 0.794 408 A CB 0.230 19.261 19.000 0.053 0.000 1.029 408 A HN 0.437 nan 8.150 nan 0.000 0.488 409 H N 0.636 119.772 119.070 0.111 0.000 2.448 409 H HA 0.267 4.822 4.556 -0.001 0.000 0.292 409 H C 0.748 176.246 175.328 0.283 0.000 1.035 409 H CA 1.466 57.624 56.048 0.182 0.000 1.349 409 H CB 0.428 30.282 29.762 0.153 0.000 1.425 409 H HN 0.765 nan 8.280 nan 0.000 0.539 410 A N 0.691 123.723 122.820 0.352 0.000 2.549 410 A HA 0.518 4.837 4.320 -0.001 0.000 0.297 410 A C -1.168 176.568 177.584 0.253 0.000 1.061 410 A CA -0.528 51.723 52.037 0.357 0.000 0.690 410 A CB 1.848 21.095 19.000 0.410 0.000 1.287 410 A HN -0.032 nan 8.150 nan 0.000 0.402 411 V N 1.537 121.586 119.914 0.225 0.000 2.409 411 V HA 0.545 4.664 4.120 -0.001 0.000 0.291 411 V C -0.618 175.587 176.094 0.185 0.000 1.020 411 V CA -0.531 61.857 62.300 0.146 0.000 0.848 411 V CB 1.504 33.373 31.823 0.077 0.000 0.990 411 V HN 0.695 nan 8.190 nan 0.000 0.430 412 V N 6.283 126.302 119.914 0.174 0.000 2.350 412 V HA 0.475 4.594 4.120 -0.001 0.000 0.285 412 V C -0.117 176.074 176.094 0.162 0.000 1.014 412 V CA -0.407 62.037 62.300 0.241 0.000 0.831 412 V CB 1.495 33.452 31.823 0.223 0.000 1.000 412 V HN 0.704 nan 8.190 nan 0.000 0.433 413 I N 3.925 124.593 120.570 0.164 0.000 2.337 413 I HA 0.188 4.357 4.170 -0.001 0.000 0.291 413 I C 0.741 176.938 176.117 0.134 0.000 1.046 413 I CA 0.147 61.495 61.300 0.080 0.000 1.324 413 I CB 0.930 38.981 38.000 0.086 0.000 1.409 413 I HN 0.688 nan 8.210 nan 0.000 0.494 414 C N 3.211 122.590 119.300 0.132 0.000 2.935 414 C HA 0.184 4.644 4.460 -0.001 0.000 0.308 414 C C 0.961 175.999 174.990 0.079 0.000 1.263 414 C CA 0.232 59.302 59.018 0.086 0.000 1.738 414 C CB -0.088 27.712 27.740 0.101 0.000 2.237 414 C HN 0.736 nan 8.230 nan 0.000 0.600 415 T N 1.537 116.215 114.554 0.208 0.000 2.893 415 T HA 0.230 4.579 4.350 -0.001 0.000 0.293 415 T C 0.127 174.932 174.700 0.175 0.000 1.027 415 T CA -0.198 61.976 62.100 0.123 0.000 0.988 415 T CB 1.440 70.403 68.868 0.157 0.000 1.043 415 T HN 0.323 nan 8.240 nan 0.000 0.461 416 E N 1.637 121.772 120.200 -0.109 0.000 2.351 416 E HA -0.008 4.342 4.350 -0.001 0.000 0.236 416 E C -0.907 175.590 176.600 -0.170 0.000 1.341 416 E CA -0.591 55.767 56.400 -0.069 0.000 1.579 416 E CB -0.316 29.316 29.700 -0.114 0.000 1.393 416 E HN 0.625 nan 8.360 nan 0.000 0.438 417 W N 1.443 122.641 121.300 -0.170 0.000 2.264 417 W HA 0.034 4.694 4.660 -0.001 0.000 0.331 417 W C 1.078 177.362 176.519 -0.390 0.000 1.364 417 W CA -0.412 56.693 57.345 -0.400 0.000 1.253 417 W CB 0.588 29.569 29.460 -0.798 0.000 1.215 417 W HN 0.088 nan 8.180 nan 0.000 0.561 418 D N 2.633 123.047 120.400 0.024 0.000 2.182 418 D HA -0.234 4.405 4.640 -0.001 0.000 0.201 418 D C 2.266 178.568 176.300 0.004 0.000 0.986 418 D CA 1.816 55.827 54.000 0.018 0.000 0.847 418 D CB -0.251 40.573 40.800 0.040 0.000 0.942 418 D HN 0.554 nan 8.370 nan 0.000 0.467 419 M N -1.345 118.209 119.600 -0.077 0.000 2.279 419 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 419 M C 1.436 177.788 176.300 0.088 0.000 1.062 419 M CA 1.190 56.466 55.300 -0.041 0.000 1.099 419 M CB -0.455 32.087 32.600 -0.097 0.000 1.394 419 M HN -0.207 nan 8.290 nan 0.000 0.426 420 F N 1.778 121.819 119.950 0.151 0.000 2.186 420 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 420 F C 2.994 178.916 175.800 0.203 0.000 1.090 420 F CA 1.445 59.532 58.000 0.145 0.000 1.307 420 F CB -1.563 37.553 39.000 0.194 0.000 1.019 420 F HN 0.275 nan 8.300 nan 0.000 0.489 421 K N 0.539 121.146 120.400 0.346 0.000 2.152 421 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 421 K C 1.403 178.166 176.600 0.272 0.000 1.048 421 K CA 1.630 58.083 56.287 0.276 0.000 0.933 421 K CB -0.542 32.059 32.500 0.169 0.000 0.721 421 K HN 0.331 nan 8.250 nan 0.000 0.447 422 E N 0.216 120.535 120.200 0.198 0.000 2.474 422 E HA 0.231 4.581 4.350 -0.001 0.000 0.195 422 E C 0.584 177.247 176.600 0.105 0.000 1.039 422 E CA -0.101 56.384 56.400 0.142 0.000 0.881 422 E CB -0.238 29.519 29.700 0.095 0.000 0.970 422 E HN 0.481 nan 8.360 nan 0.000 0.486 423 L N 1.597 122.839 121.223 0.033 0.000 2.482 423 L HA -0.001 4.338 4.340 -0.001 0.000 0.273 423 L C 0.853 177.630 176.870 -0.156 0.000 1.228 423 L CA 0.019 54.748 54.840 -0.187 0.000 0.827 423 L CB 0.205 41.893 42.059 -0.617 0.000 1.099 423 L HN -0.145 nan 8.230 nan 0.000 0.494 424 D N 0.519 120.936 120.400 0.028 0.000 2.435 424 D HA 0.045 4.685 4.640 -0.001 0.000 0.230 424 D C 0.526 176.871 176.300 0.075 0.000 1.215 424 D CA 0.166 54.222 54.000 0.093 0.000 0.947 424 D CB 0.227 41.087 40.800 0.100 0.000 1.048 424 D HN 0.275 nan 8.370 nan 0.000 0.512 425 Y N 1.422 121.848 120.300 0.211 0.000 2.457 425 Y HA -0.026 4.524 4.550 -0.001 0.000 0.292 425 Y C 2.163 178.290 175.900 0.379 0.000 1.125 425 Y CA 0.525 58.794 58.100 0.281 0.000 1.254 425 Y CB 0.330 38.899 38.460 0.182 0.000 1.012 425 Y HN 0.394 nan 8.280 nan 0.000 0.555 426 E N 0.234 120.643 120.200 0.349 0.000 2.051 426 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 426 E C 2.252 178.963 176.600 0.185 0.000 0.991 426 E CA 1.050 57.582 56.400 0.221 0.000 0.799 426 E CB -0.118 29.658 29.700 0.127 0.000 0.748 426 E HN 0.342 nan 8.360 nan 0.000 0.449 427 R N 0.954 121.540 120.500 0.143 0.000 2.083 427 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 427 R C 2.236 178.623 176.300 0.145 0.000 1.137 427 R CA 1.473 57.624 56.100 0.085 0.000 0.951 427 R CB -0.318 29.975 30.300 -0.011 0.000 0.851 427 R HN 0.144 nan 8.270 nan 0.000 0.434 428 I N 0.067 120.787 120.570 0.249 0.000 2.142 428 I HA -0.333 3.836 4.170 -0.001 0.000 0.240 428 I C 2.734 179.013 176.117 0.269 0.000 1.078 428 I CA 1.677 63.147 61.300 0.283 0.000 1.343 428 I CB -0.706 37.477 38.000 0.304 0.000 1.046 428 I HN 0.403 nan 8.210 nan 0.000 0.405 429 H N 1.508 120.718 119.070 0.233 0.000 2.353 429 H HA -0.211 4.344 4.556 -0.001 0.000 0.298 429 H C 2.414 177.684 175.328 -0.095 0.000 1.103 429 H CA 2.130 58.112 56.048 -0.110 0.000 1.293 429 H CB 0.215 29.681 29.762 -0.493 0.000 1.372 429 H HN 0.081 nan 8.280 nan 0.000 0.501 430 K N 0.690 121.083 120.400 -0.011 0.000 2.074 430 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 430 K C 2.160 178.696 176.600 -0.107 0.000 1.048 430 K CA 1.635 57.886 56.287 -0.060 0.000 0.926 430 K CB -0.117 32.382 32.500 -0.003 0.000 0.713 430 K HN 0.480 nan 8.250 nan 0.000 0.444 431 K N -1.045 119.316 120.400 -0.066 0.000 2.358 431 K HA 0.273 4.593 4.320 -0.001 0.000 0.197 431 K C 0.485 177.036 176.600 -0.082 0.000 1.025 431 K CA -0.093 56.157 56.287 -0.061 0.000 1.104 431 K CB 0.233 32.723 32.500 -0.017 0.000 0.855 431 K HN 0.281 nan 8.250 nan 0.000 0.531 432 M N 1.368 120.895 119.600 -0.121 0.000 2.247 432 M HA 0.208 4.688 4.480 -0.001 0.000 0.326 432 M C 0.222 176.408 176.300 -0.189 0.000 1.134 432 M CA -0.352 54.876 55.300 -0.119 0.000 1.136 432 M CB 0.812 33.377 32.600 -0.058 0.000 1.454 432 M HN -0.083 nan 8.290 nan 0.000 0.467 433 L N 2.130 123.234 121.223 -0.199 0.000 2.452 433 L HA 0.237 4.576 4.340 -0.001 0.000 0.267 433 L C 0.053 176.830 176.870 -0.155 0.000 1.188 433 L CA -0.318 54.381 54.840 -0.235 0.000 0.821 433 L CB 0.198 41.973 42.059 -0.473 0.000 1.102 433 L HN 0.485 nan 8.230 nan 0.000 0.470 434 K N 2.142 122.490 120.400 -0.087 0.000 2.324 434 K HA 0.520 4.840 4.320 -0.001 0.000 0.253 434 K C -2.236 174.433 176.600 0.114 0.000 0.932 434 K CA -1.739 54.526 56.287 -0.036 0.000 0.799 434 K CB 1.225 33.674 32.500 -0.085 0.000 1.154 434 K HN 0.369 nan 8.250 nan 0.000 0.425 435 P HA 0.323 nan 4.420 nan 0.000 0.275 435 P C -0.958 176.260 177.300 -0.137 0.000 1.228 435 P CA -0.552 62.525 63.100 -0.039 0.000 0.786 435 P CB 0.829 32.478 31.700 -0.085 0.000 0.927 436 A N 2.287 124.965 122.820 -0.237 0.000 2.306 436 A HA 0.677 4.996 4.320 -0.001 0.000 0.314 436 A C -0.847 176.609 177.584 -0.213 0.000 1.164 436 A CA -0.473 51.521 52.037 -0.071 0.000 0.822 436 A CB 0.107 19.092 19.000 -0.024 0.000 1.130 436 A HN 0.435 nan 8.150 nan 0.000 0.496 437 F N 0.824 120.853 119.950 0.131 0.000 2.551 437 F HA 0.612 5.139 4.527 -0.001 0.000 0.316 437 F C -0.048 175.641 175.800 -0.186 0.000 1.089 437 F CA -0.507 57.418 58.000 -0.125 0.000 0.915 437 F CB 1.992 40.810 39.000 -0.303 0.000 1.186 437 F HN 0.329 nan 8.300 nan 0.000 0.456 438 I N 3.042 123.447 120.570 -0.274 0.000 2.406 438 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 438 I C -1.336 174.476 176.117 -0.509 0.000 0.999 438 I CA -0.613 60.490 61.300 -0.328 0.000 1.124 438 I CB 1.518 39.244 38.000 -0.456 0.000 1.289 438 I HN 0.369 nan 8.210 nan 0.000 0.441 439 F N 3.639 123.601 119.950 0.020 0.000 2.375 439 F HA 0.273 4.799 4.527 -0.001 0.000 0.361 439 F C 0.211 176.144 175.800 0.221 0.000 1.117 439 F CA -0.774 57.265 58.000 0.064 0.000 1.037 439 F CB 0.872 39.789 39.000 -0.137 0.000 1.192 439 F HN 0.362 nan 8.300 nan 0.000 0.452 440 D N 2.598 123.181 120.400 0.306 0.000 2.380 440 D HA 0.231 4.870 4.640 -0.001 0.000 0.230 440 D C 0.987 177.417 176.300 0.216 0.000 1.154 440 D CA -0.133 54.001 54.000 0.223 0.000 0.859 440 D CB 1.448 42.321 40.800 0.121 0.000 1.045 440 D HN 0.711 nan 8.370 nan 0.000 0.495 441 G N 3.370 112.213 108.800 0.071 0.000 3.088 441 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.212 441 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.212 441 G C 1.088 175.853 174.900 -0.225 0.000 1.173 441 G CA -0.152 44.700 45.100 -0.413 0.000 0.779 441 G HN 0.310 nan 8.290 nan 0.000 0.540 442 R N -0.498 119.965 120.500 -0.062 0.000 2.539 442 R HA 0.182 4.522 4.340 -0.001 0.000 0.342 442 R C 0.623 176.919 176.300 -0.005 0.000 0.941 442 R CA -0.489 55.588 56.100 -0.039 0.000 1.146 442 R CB 0.213 30.514 30.300 0.002 0.000 1.541 442 R HN 0.117 nan 8.270 nan 0.000 0.525 443 R N 0.210 120.724 120.500 0.023 0.000 3.758 443 R HA -0.111 4.228 4.340 -0.001 0.000 0.299 443 R C 1.134 177.458 176.300 0.041 0.000 1.182 443 R CA 1.080 57.201 56.100 0.034 0.000 0.809 443 R CB -2.957 27.345 30.300 0.003 0.000 1.249 443 R HN 0.294 nan 8.270 nan 0.000 0.497 444 V N -3.178 116.776 119.914 0.067 0.000 3.041 444 V HA 0.053 4.172 4.120 -0.001 0.000 0.260 444 V C 1.780 177.924 176.094 0.084 0.000 1.105 444 V CA 1.247 63.595 62.300 0.080 0.000 1.125 444 V CB -0.182 31.719 31.823 0.129 0.000 0.730 444 V HN 0.275 nan 8.190 nan 0.000 0.479 445 L N 0.386 121.661 121.223 0.086 0.000 2.700 445 L HA 0.355 4.694 4.340 -0.001 0.000 0.234 445 L C -0.035 176.904 176.870 0.116 0.000 1.156 445 L CA -0.319 54.566 54.840 0.076 0.000 0.946 445 L CB -0.399 41.655 42.059 -0.009 0.000 1.216 445 L HN 0.243 nan 8.230 nan 0.000 0.493 446 D N 1.349 121.767 120.400 0.031 0.000 2.493 446 D HA 0.266 4.905 4.640 -0.001 0.000 0.240 446 D C 1.322 177.586 176.300 -0.060 0.000 1.142 446 D CA 1.415 55.347 54.000 -0.113 0.000 0.872 446 D CB 1.058 41.794 40.800 -0.107 0.000 1.173 446 D HN 0.292 nan 8.370 nan 0.000 0.467 447 G N 1.474 110.216 108.800 -0.098 0.000 2.217 447 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 447 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 447 G C 0.871 175.783 174.900 0.021 0.000 0.990 447 G CA 0.204 45.286 45.100 -0.031 0.000 0.627 447 G HN 0.482 nan 8.290 nan 0.000 0.522 448 L N 0.312 121.573 121.223 0.063 0.000 2.640 448 L HA 0.316 4.655 4.340 -0.001 0.000 0.230 448 L C 2.106 179.031 176.870 0.093 0.000 1.123 448 L CA -0.002 54.873 54.840 0.060 0.000 0.900 448 L CB -0.427 41.638 42.059 0.009 0.000 1.146 448 L HN 0.300 nan 8.230 nan 0.000 0.484 449 H N 0.816 119.850 119.070 -0.060 0.000 2.352 449 H HA -0.142 4.414 4.556 -0.001 0.000 0.299 449 H C 1.652 176.955 175.328 -0.041 0.000 1.097 449 H CA 1.454 57.465 56.048 -0.061 0.000 1.311 449 H CB 0.308 30.043 29.762 -0.045 0.000 1.377 449 H HN 0.407 nan 8.280 nan 0.000 0.504 450 N N 0.878 119.640 118.700 0.103 0.000 2.120 450 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 450 N C 1.877 177.402 175.510 0.025 0.000 1.024 450 N CA 1.098 54.175 53.050 0.046 0.000 0.852 450 N CB -0.274 38.234 38.487 0.035 0.000 1.003 450 N HN 0.463 nan 8.380 nan 0.000 0.424 451 E N 0.787 121.005 120.200 0.030 0.000 2.077 451 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 451 E C 2.122 178.741 176.600 0.032 0.000 0.989 451 E CA 0.625 57.042 56.400 0.029 0.000 0.800 451 E CB -0.283 29.443 29.700 0.042 0.000 0.746 451 E HN 0.290 nan 8.360 nan 0.000 0.452 452 L N 0.474 121.709 121.223 0.019 0.000 2.083 452 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 452 L C 2.481 179.399 176.870 0.080 0.000 1.083 452 L CA 1.303 56.188 54.840 0.074 0.000 0.752 452 L CB -0.387 41.591 42.059 -0.135 0.000 0.899 452 L HN 0.182 nan 8.230 nan 0.000 0.433 453 Q N -0.712 119.085 119.800 -0.005 0.000 2.119 453 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 453 Q C 2.192 178.148 176.000 -0.074 0.000 0.972 453 Q CA 1.976 57.755 55.803 -0.040 0.000 0.847 453 Q CB -0.136 28.583 28.738 -0.032 0.000 0.903 453 Q HN 0.462 nan 8.270 nan 0.000 0.433 454 T N 1.042 115.564 114.554 -0.053 0.000 2.821 454 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 454 T C 1.806 176.428 174.700 -0.129 0.000 1.046 454 T CA 0.924 62.983 62.100 -0.068 0.000 1.139 454 T CB -0.146 68.702 68.868 -0.033 0.000 0.871 454 T HN 0.204 nan 8.240 nan 0.000 0.454 455 I N 0.470 120.950 120.570 -0.151 0.000 2.286 455 I HA -0.025 4.144 4.170 -0.001 0.000 0.248 455 I C 2.102 177.795 176.117 -0.706 0.000 1.115 455 I CA 1.412 62.524 61.300 -0.314 0.000 1.392 455 I CB -0.208 37.675 38.000 -0.196 0.000 1.065 455 I HN 0.515 nan 8.210 nan 0.000 0.418 456 G N -0.588 107.844 108.800 -0.613 0.000 2.321 456 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.174 456 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.174 456 G C 0.102 174.735 174.900 -0.445 0.000 1.008 456 G CA -0.775 43.989 45.100 -0.561 0.000 0.739 456 G HN 0.114 nan 8.290 nan 0.000 0.502 457 F N 1.485 121.260 119.950 -0.293 0.000 2.459 457 F HA 0.469 4.995 4.527 -0.001 0.000 0.346 457 F C 1.105 176.744 175.800 -0.269 0.000 1.128 457 F CA 0.053 57.923 58.000 -0.217 0.000 1.268 457 F CB 0.873 39.752 39.000 -0.203 0.000 1.161 457 F HN 0.101 nan 8.300 nan 0.000 0.583 458 Q N 3.470 123.173 119.800 -0.163 0.000 2.314 458 Q HA 0.407 4.746 4.340 -0.001 0.000 0.257 458 Q C -1.246 174.627 176.000 -0.212 0.000 0.975 458 Q CA -0.687 54.985 55.803 -0.218 0.000 0.933 458 Q CB 0.883 29.402 28.738 -0.365 0.000 1.195 458 Q HN 0.620 nan 8.270 nan 0.000 0.426 459 I N 3.356 123.787 120.570 -0.231 0.000 2.404 459 I HA 0.378 4.547 4.170 -0.001 0.000 0.293 459 I C -1.347 174.594 176.117 -0.294 0.000 0.992 459 I CA -0.048 61.033 61.300 -0.364 0.000 1.149 459 I CB 1.665 39.335 38.000 -0.551 0.000 1.315 459 I HN 0.684 nan 8.210 nan 0.000 0.446 460 E N 4.488 124.539 120.200 -0.250 0.000 2.293 460 E HA 0.529 4.879 4.350 -0.001 0.000 0.270 460 E C -1.246 175.415 176.600 0.101 0.000 0.879 460 E CA -0.883 55.498 56.400 -0.032 0.000 0.756 460 E CB 2.317 32.049 29.700 0.053 0.000 1.208 460 E HN 0.596 nan 8.360 nan 0.000 0.428 461 T N 1.479 116.144 114.554 0.184 0.000 2.864 461 T HA 0.450 4.800 4.350 -0.001 0.000 0.299 461 T C -0.700 174.114 174.700 0.191 0.000 1.166 461 T CA -0.579 61.655 62.100 0.223 0.000 1.007 461 T CB 0.973 69.972 68.868 0.217 0.000 1.219 461 T HN 0.361 nan 8.240 nan 0.000 0.506 462 I N 2.481 123.147 120.570 0.160 0.000 2.683 462 I HA 0.327 4.497 4.170 -0.001 0.000 0.286 462 I C 1.482 177.636 176.117 0.062 0.000 1.175 462 I CA 1.557 62.914 61.300 0.096 0.000 1.429 462 I CB 0.658 38.661 38.000 0.005 0.000 1.371 462 I HN 1.045 nan 8.210 nan 0.000 0.569 463 G N 4.494 113.327 108.800 0.055 0.000 2.147 463 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 463 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 463 G C 0.025 174.950 174.900 0.041 0.000 1.005 463 G CA 0.246 45.370 45.100 0.040 0.000 0.713 463 G HN 0.666 nan 8.290 nan 0.000 0.515 464 K N -0.007 120.430 120.400 0.061 0.000 2.541 464 K HA 0.518 4.837 4.320 -0.001 0.000 0.250 464 K C 0.168 176.811 176.600 0.071 0.000 0.950 464 K CA -0.966 55.357 56.287 0.060 0.000 0.805 464 K CB 1.081 33.626 32.500 0.076 0.000 1.166 464 K HN 0.134 nan 8.250 nan 0.000 0.430 465 K N 3.134 123.567 120.400 0.056 0.000 2.382 465 K HA 0.117 4.436 4.320 -0.001 0.000 0.275 465 K C -0.289 176.348 176.600 0.063 0.000 1.009 465 K CA -0.436 55.883 56.287 0.054 0.000 0.970 465 K CB 0.693 33.218 32.500 0.042 0.000 0.934 465 K HN 0.374 nan 8.250 nan 0.000 0.479 466 V N 0.000 119.951 119.914 0.062 0.000 2.409 466 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 466 V CA 0.000 62.336 62.300 0.060 0.000 1.235 466 V CB 0.000 31.862 31.823 0.065 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556