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 2q3e_1_K 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 SHXXXXXXDQ 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 F N 1.722 121.640 119.950 -0.054 0.000 2.529 2 F HA 0.605 5.134 4.527 0.002 0.000 0.365 2 F C 0.666 176.463 175.800 -0.005 0.000 1.102 2 F CA 0.743 58.711 58.000 -0.054 0.000 1.271 2 F CB 0.536 39.472 39.000 -0.106 0.000 1.120 2 F HN 0.850 nan 8.300 nan 0.000 0.579 3 E N 6.514 126.228 120.200 -0.809 0.000 2.199 3 E HA 0.338 4.689 4.350 0.002 0.000 0.265 3 E C -0.967 175.159 176.600 -0.790 0.000 0.882 3 E CA -0.823 55.246 56.400 -0.552 0.000 0.759 3 E CB 1.120 30.647 29.700 -0.288 0.000 1.148 3 E HN 0.635 nan 8.360 nan 0.000 0.412 4 I N 3.800 124.137 120.570 -0.388 0.000 2.505 4 I HA -0.011 4.161 4.170 0.002 0.000 0.287 4 I C 1.007 177.029 176.117 -0.158 0.000 1.104 4 I CA 0.221 61.400 61.300 -0.202 0.000 1.387 4 I CB 0.688 38.673 38.000 -0.026 0.000 1.404 4 I HN 0.372 nan 8.210 nan 0.000 0.528 5 K N 4.231 124.547 120.400 -0.139 0.000 2.425 5 K HA 0.263 4.584 4.320 0.002 0.000 0.201 5 K C 0.193 176.762 176.600 -0.053 0.000 1.128 5 K CA 0.152 56.384 56.287 -0.093 0.000 1.000 5 K CB 0.548 32.990 32.500 -0.096 0.000 0.961 5 K HN 0.519 nan 8.250 nan 0.000 0.555 6 K N 0.497 120.876 120.400 -0.035 0.000 2.541 6 K HA 0.523 4.845 4.320 0.002 0.000 0.250 6 K C -1.208 175.381 176.600 -0.018 0.000 0.950 6 K CA -0.338 55.937 56.287 -0.020 0.000 0.805 6 K CB 2.116 34.608 32.500 -0.014 0.000 1.166 6 K HN 0.019 nan 8.250 nan 0.000 0.430 7 I N 2.024 122.585 120.570 -0.017 0.000 2.474 7 I HA 0.327 4.499 4.170 0.002 0.000 0.294 7 I C -0.501 175.618 176.117 0.003 0.000 1.005 7 I CA -1.041 60.250 61.300 -0.015 0.000 1.113 7 I CB 1.816 39.826 38.000 0.017 0.000 1.289 7 I HN 0.620 nan 8.210 nan 0.000 0.436 8 C N 6.198 125.501 119.300 0.005 0.000 2.417 8 C HA 0.689 5.150 4.460 0.002 0.000 0.324 8 C C -0.311 174.736 174.990 0.094 0.000 1.240 8 C CA -0.574 58.458 59.018 0.024 0.000 1.632 8 C CB 0.621 28.364 27.740 0.005 0.000 2.241 8 C HN 0.949 nan 8.230 nan 0.000 0.499 9 C N 8.016 127.371 119.300 0.092 0.000 2.322 9 C HA 0.610 5.072 4.460 0.002 0.000 0.324 9 C C -0.252 174.785 174.990 0.079 0.000 1.249 9 C CA -0.685 58.418 59.018 0.142 0.000 1.453 9 C CB -0.767 27.024 27.740 0.085 0.000 2.145 9 C HN 0.830 nan 8.230 nan 0.000 0.466 10 I N 6.270 126.903 120.570 0.104 0.000 2.301 10 I HA 0.526 4.697 4.170 0.002 0.000 0.292 10 I C 0.872 177.036 176.117 0.078 0.000 1.046 10 I CA 0.676 62.027 61.300 0.084 0.000 1.282 10 I CB 0.469 38.525 38.000 0.093 0.000 1.409 10 I HN 1.044 nan 8.210 nan 0.000 0.484 11 G N 4.641 113.480 108.800 0.064 0.000 3.199 11 G HA2 0.117 4.078 3.960 0.002 0.000 0.680 11 G HA3 0.117 4.078 3.960 0.002 0.000 0.680 11 G C -0.318 174.617 174.900 0.058 0.000 1.197 11 G CA -0.386 44.751 45.100 0.061 0.000 1.143 11 G HN 0.928 nan 8.290 nan 0.000 0.492 12 A N 1.678 124.557 122.820 0.098 0.000 3.282 12 A HA 0.781 5.103 4.320 0.002 0.000 0.287 12 A C 1.348 179.118 177.584 0.310 0.000 1.366 12 A CA 1.058 53.166 52.037 0.120 0.000 1.069 12 A CB -0.202 18.886 19.000 0.147 0.000 1.109 12 A HN 1.920 nan 8.150 nan 0.000 0.638 13 G N -1.231 107.698 108.800 0.215 0.000 2.695 13 G HA2 0.362 4.323 3.960 0.002 0.000 0.213 13 G HA3 0.362 4.323 3.960 0.002 0.000 0.213 13 G C 0.455 175.508 174.900 0.255 0.000 1.406 13 G CA -0.274 44.973 45.100 0.245 0.000 1.049 13 G HN 0.322 nan 8.290 nan 0.000 0.573 14 Y N -1.099 119.303 120.300 0.171 0.000 2.497 14 Y HA -0.005 4.546 4.550 0.002 0.000 0.292 14 Y C 2.651 178.610 175.900 0.099 0.000 1.137 14 Y CA 0.654 58.844 58.100 0.150 0.000 1.285 14 Y CB 0.005 38.524 38.460 0.099 0.000 0.991 14 Y HN 0.054 nan 8.280 nan 0.000 0.556 15 V N -1.730 118.298 119.914 0.191 0.000 2.521 15 V HA 0.005 4.126 4.120 0.002 0.000 0.239 15 V C 2.447 178.542 176.094 0.000 0.000 1.053 15 V CA 1.405 63.747 62.300 0.070 0.000 1.073 15 V CB -1.060 30.775 31.823 0.020 0.000 0.746 15 V HN 0.372 nan 8.190 nan 0.000 0.476 16 G N 0.441 109.239 108.800 -0.003 0.000 2.446 16 G HA2 -0.165 3.796 3.960 0.002 0.000 0.217 16 G HA3 -0.165 3.796 3.960 0.002 0.000 0.217 16 G C 1.588 176.396 174.900 -0.152 0.000 1.168 16 G CA 1.181 46.236 45.100 -0.077 0.000 0.771 16 G HN 0.572 nan 8.290 nan 0.000 0.551 17 G N 1.567 110.266 108.800 -0.168 0.000 2.484 17 G HA2 -0.063 3.898 3.960 0.002 0.000 0.215 17 G HA3 -0.063 3.898 3.960 0.002 0.000 0.215 17 G C 0.071 174.834 174.900 -0.227 0.000 1.219 17 G CA 1.290 46.091 45.100 -0.498 0.000 0.791 17 G HN 0.403 nan 8.290 nan 0.000 0.550 18 P HA -0.098 nan 4.420 nan 0.000 0.215 18 P C 2.391 179.672 177.300 -0.032 0.000 1.153 18 P CA 2.525 65.637 63.100 0.021 0.000 0.853 18 P CB -0.389 31.360 31.700 0.082 0.000 0.788 19 T N -3.407 111.116 114.554 -0.052 0.000 2.708 19 T HA -0.194 4.157 4.350 0.002 0.000 0.266 19 T C 1.987 176.630 174.700 -0.096 0.000 1.037 19 T CA 1.576 63.638 62.100 -0.063 0.000 1.146 19 T CB -1.672 67.109 68.868 -0.145 0.000 0.865 19 T HN 0.057 nan 8.240 nan 0.000 0.435 20 C N 1.489 120.699 119.300 -0.150 0.000 2.435 20 C HA 0.064 4.525 4.460 0.002 0.000 0.279 20 C C 3.411 178.302 174.990 -0.164 0.000 1.321 20 C CA 0.849 59.775 59.018 -0.153 0.000 1.752 20 C CB -1.440 26.174 27.740 -0.210 0.000 1.959 20 C HN 0.639 nan 8.230 nan 0.000 0.500 21 S N 0.759 116.368 115.700 -0.151 0.000 2.356 21 S HA -0.144 4.328 4.470 0.002 0.000 0.223 21 S C 1.897 176.427 174.600 -0.117 0.000 1.032 21 S CA 1.538 59.672 58.200 -0.111 0.000 1.005 21 S CB -0.307 62.868 63.200 -0.043 0.000 0.867 21 S HN 0.501 nan 8.310 nan 0.000 0.449 22 V N 1.870 121.702 119.914 -0.137 0.000 2.453 22 V HA -0.103 4.019 4.120 0.002 0.000 0.247 22 V C 2.009 177.874 176.094 -0.381 0.000 1.048 22 V CA 1.263 63.428 62.300 -0.225 0.000 1.049 22 V CB -0.638 31.064 31.823 -0.202 0.000 0.672 22 V HN 0.433 nan 8.190 nan 0.000 0.457 23 I N 0.648 121.051 120.570 -0.278 0.000 2.179 23 I HA -0.257 3.914 4.170 0.002 0.000 0.242 23 I C 2.668 178.648 176.117 -0.229 0.000 1.088 23 I CA 1.633 62.775 61.300 -0.263 0.000 1.357 23 I CB -0.588 37.386 38.000 -0.044 0.000 1.051 23 I HN 0.289 nan 8.210 nan 0.000 0.409 24 A N -0.144 122.576 122.820 -0.166 0.000 1.933 24 A HA -0.299 4.022 4.320 0.002 0.000 0.218 24 A C 2.171 179.680 177.584 -0.126 0.000 1.175 24 A CA 2.096 54.047 52.037 -0.142 0.000 0.628 24 A CB -0.942 17.969 19.000 -0.149 0.000 0.814 24 A HN 0.547 nan 8.150 nan 0.000 0.444 25 H N -1.175 117.761 119.070 -0.223 0.000 2.395 25 H HA 0.034 4.591 4.556 0.002 0.000 0.299 25 H C 1.778 176.976 175.328 -0.216 0.000 1.070 25 H CA 1.854 57.782 56.048 -0.200 0.000 1.356 25 H CB -0.022 29.621 29.762 -0.199 0.000 1.401 25 H HN 0.302 nan 8.280 nan 0.000 0.524 26 M N -0.596 118.800 119.600 -0.341 0.000 2.447 26 M HA 0.090 4.572 4.480 0.002 0.000 0.264 26 M C 0.383 176.587 176.300 -0.160 0.000 1.095 26 M CA 0.291 55.394 55.300 -0.330 0.000 1.125 26 M CB -0.406 31.817 32.600 -0.629 0.000 1.389 26 M HN 0.283 nan 8.290 nan 0.000 0.459 27 C N 2.355 121.532 119.300 -0.205 0.000 3.169 27 C HA 0.299 4.761 4.460 0.002 0.000 0.232 27 C C -0.968 173.930 174.990 -0.153 0.000 1.316 27 C CA -1.072 57.815 59.018 -0.217 0.000 1.545 27 C CB -0.057 27.470 27.740 -0.354 0.000 1.785 27 C HN 0.259 nan 8.230 nan 0.000 0.454 28 P HA -0.147 nan 4.420 nan 0.000 0.221 28 P C 1.093 178.358 177.300 -0.058 0.000 1.145 28 P CA 1.638 64.686 63.100 -0.087 0.000 0.795 28 P CB 0.343 31.999 31.700 -0.073 0.000 0.775 29 E N -0.507 119.663 120.200 -0.051 0.000 2.478 29 E HA 0.107 4.459 4.350 0.002 0.000 0.194 29 E C 1.026 177.598 176.600 -0.048 0.000 1.045 29 E CA 0.027 56.407 56.400 -0.034 0.000 0.868 29 E CB 0.029 29.723 29.700 -0.010 0.000 0.885 29 E HN 0.422 nan 8.360 nan 0.000 0.505 30 I N 1.600 122.124 120.570 -0.077 0.000 2.353 30 I HA 0.205 4.376 4.170 0.002 0.000 0.293 30 I C 0.640 176.734 176.117 -0.039 0.000 0.992 30 I CA -0.678 60.579 61.300 -0.072 0.000 1.268 30 I CB 1.316 39.250 38.000 -0.109 0.000 1.387 30 I HN -0.298 nan 8.210 nan 0.000 0.478 31 R N 5.804 126.300 120.500 -0.007 0.000 2.234 31 R HA 0.530 4.872 4.340 0.002 0.000 0.324 31 R C -1.459 174.859 176.300 0.030 0.000 1.054 31 R CA -0.367 55.763 56.100 0.049 0.000 0.912 31 R CB 0.947 31.285 30.300 0.064 0.000 1.030 31 R HN 0.475 nan 8.270 nan 0.000 0.455 32 V N 4.110 124.043 119.914 0.030 0.000 2.407 32 V HA 0.314 4.436 4.120 0.002 0.000 0.291 32 V C -0.436 175.633 176.094 -0.042 0.000 1.018 32 V CA -0.707 61.575 62.300 -0.030 0.000 0.842 32 V CB 1.837 33.602 31.823 -0.098 0.000 0.996 32 V HN 0.793 nan 8.190 nan 0.000 0.426 33 T N 4.323 118.851 114.554 -0.043 0.000 2.791 33 T HA 0.537 4.888 4.350 0.002 0.000 0.288 33 T C -0.250 174.370 174.700 -0.133 0.000 0.999 33 T CA -0.431 61.627 62.100 -0.069 0.000 0.952 33 T CB 1.560 70.417 68.868 -0.018 0.000 0.938 33 T HN 0.355 nan 8.240 nan 0.000 0.444 34 V N 4.430 124.176 119.914 -0.279 0.000 2.407 34 V HA 0.686 4.808 4.120 0.002 0.000 0.278 34 V C 0.408 176.470 176.094 -0.053 0.000 1.037 34 V CA -0.772 61.403 62.300 -0.209 0.000 0.900 34 V CB 0.973 32.573 31.823 -0.372 0.000 0.983 34 V HN 0.793 nan 8.190 nan 0.000 0.459 35 V N 0.730 120.649 119.914 0.009 0.000 3.074 35 V HA 0.889 5.010 4.120 0.002 0.000 0.314 35 V C -1.028 175.112 176.094 0.077 0.000 1.117 35 V CA -0.511 61.823 62.300 0.057 0.000 1.014 35 V CB 2.322 34.172 31.823 0.045 0.000 1.057 35 V HN 0.862 nan 8.190 nan 0.000 0.438 36 D N -0.077 120.379 120.400 0.093 0.000 2.663 36 D HA 0.283 4.925 4.640 0.002 0.000 0.233 36 D C 0.379 176.731 176.300 0.087 0.000 1.240 36 D CA 0.193 54.251 54.000 0.096 0.000 0.774 36 D CB 2.630 43.507 40.800 0.128 0.000 1.443 36 D HN 0.818 nan 8.370 nan 0.000 0.441 37 V N 0.519 120.479 119.914 0.077 0.000 2.871 37 V HA 0.130 4.252 4.120 0.002 0.000 0.256 37 V C 0.845 176.979 176.094 0.066 0.000 1.082 37 V CA 0.589 62.931 62.300 0.070 0.000 1.105 37 V CB -0.414 31.453 31.823 0.073 0.000 0.713 37 V HN 0.385 nan 8.190 nan 0.000 0.473 38 N N 1.995 120.737 118.700 0.070 0.000 2.415 38 N HA 0.037 4.778 4.740 0.002 0.000 0.250 38 N C 0.983 176.537 175.510 0.073 0.000 1.127 38 N CA 0.426 53.514 53.050 0.063 0.000 0.945 38 N CB 0.855 39.377 38.487 0.058 0.000 1.196 38 N HN 0.625 nan 8.380 nan 0.000 0.499 39 E N 1.987 122.223 120.200 0.059 0.000 2.106 39 E HA -0.172 4.179 4.350 0.002 0.000 0.192 39 E C 1.147 177.777 176.600 0.051 0.000 0.984 39 E CA 1.213 57.649 56.400 0.060 0.000 0.806 39 E CB 0.273 30.000 29.700 0.046 0.000 0.750 39 E HN 0.738 nan 8.360 nan 0.000 0.458 40 S N 0.494 116.213 115.700 0.031 0.000 2.383 40 S HA -0.173 4.298 4.470 0.002 0.000 0.227 40 S C 2.042 176.636 174.600 -0.009 0.000 1.026 40 S CA 0.986 59.190 58.200 0.006 0.000 0.981 40 S CB -0.311 62.885 63.200 -0.006 0.000 0.818 40 S HN 0.211 nan 8.310 nan 0.000 0.472 41 R N 0.808 121.316 120.500 0.013 0.000 2.075 41 R HA 0.008 4.349 4.340 0.002 0.000 0.232 41 R C 2.068 178.433 176.300 0.108 0.000 1.126 41 R CA 1.450 57.553 56.100 0.005 0.000 0.963 41 R CB -0.332 30.008 30.300 0.066 0.000 0.858 41 R HN 0.332 nan 8.270 nan 0.000 0.435 42 I N 1.933 122.618 120.570 0.192 0.000 2.179 42 I HA -0.252 3.920 4.170 0.002 0.000 0.242 42 I C 1.662 177.872 176.117 0.155 0.000 1.088 42 I CA 1.330 62.786 61.300 0.259 0.000 1.357 42 I CB -1.449 36.678 38.000 0.212 0.000 1.051 42 I HN 0.260 nan 8.210 nan 0.000 0.409 43 N N 1.328 120.076 118.700 0.080 0.000 2.149 43 N HA -0.135 4.606 4.740 0.002 0.000 0.188 43 N C 1.912 177.411 175.510 -0.019 0.000 1.019 43 N CA 1.663 54.736 53.050 0.038 0.000 0.857 43 N CB -0.301 38.198 38.487 0.020 0.000 0.997 43 N HN 0.378 nan 8.380 nan 0.000 0.426 44 A N 0.067 122.836 122.820 -0.085 0.000 1.898 44 A HA -0.108 4.214 4.320 0.002 0.000 0.216 44 A C 2.086 179.506 177.584 -0.274 0.000 1.181 44 A CA 1.010 52.928 52.037 -0.199 0.000 0.620 44 A CB -1.163 17.662 19.000 -0.291 0.000 0.819 44 A HN 0.422 nan 8.150 nan 0.000 0.442 45 W N 0.383 121.485 121.300 -0.329 0.000 2.350 45 W HA -0.126 4.536 4.660 0.002 0.000 0.289 45 W C 1.548 177.733 176.519 -0.557 0.000 1.215 45 W CA 0.993 57.938 57.345 -0.666 0.000 1.236 45 W CB -0.106 28.581 29.460 -1.287 0.000 1.130 45 W HN 0.298 nan 8.180 nan 0.000 0.541 46 N N -0.053 118.620 118.700 -0.045 0.000 2.383 46 N HA -0.012 4.730 4.740 0.002 0.000 0.192 46 N C 0.384 175.902 175.510 0.014 0.000 1.141 46 N CA 0.740 53.816 53.050 0.044 0.000 0.851 46 N CB -0.026 38.530 38.487 0.115 0.000 0.976 46 N HN 0.037 nan 8.380 nan 0.000 0.465 47 S N -0.365 115.313 115.700 -0.037 0.000 2.747 47 S HA 0.537 5.008 4.470 0.002 0.000 0.300 47 S C -1.994 172.579 174.600 -0.045 0.000 1.121 47 S CA -1.117 57.060 58.200 -0.039 0.000 0.995 47 S CB 2.035 65.198 63.200 -0.061 0.000 1.113 47 S HN -0.231 nan 8.310 nan 0.000 0.547 48 P HA 0.146 nan 4.420 nan 0.000 0.230 48 P C -0.251 177.015 177.300 -0.056 0.000 1.158 48 P CA 0.786 63.865 63.100 -0.035 0.000 0.769 48 P CB -0.113 31.572 31.700 -0.025 0.000 0.807 49 T N 0.816 115.319 114.554 -0.084 0.000 2.912 49 T HA 0.354 4.705 4.350 0.002 0.000 0.326 49 T C 0.111 174.699 174.700 -0.186 0.000 1.080 49 T CA -0.590 61.445 62.100 -0.109 0.000 1.000 49 T CB 0.415 69.227 68.868 -0.093 0.000 1.008 49 T HN -0.137 nan 8.240 nan 0.000 0.473 50 L N 4.787 125.873 121.223 -0.228 0.000 2.467 50 L HA 0.215 4.557 4.340 0.002 0.000 0.270 50 L C -0.660 175.904 176.870 -0.509 0.000 1.205 50 L CA -1.604 52.971 54.840 -0.442 0.000 0.828 50 L CB 0.569 42.371 42.059 -0.429 0.000 1.101 50 L HN 0.370 nan 8.230 nan 0.000 0.479 51 P HA 0.013 nan 4.420 nan 0.000 0.236 51 P C -0.100 176.902 177.300 -0.496 0.000 1.177 51 P CA 0.921 63.657 63.100 -0.606 0.000 0.773 51 P CB 0.133 31.382 31.700 -0.752 0.000 0.878 52 I N -4.772 115.443 120.570 -0.591 0.000 2.892 52 I HA 0.572 4.743 4.170 0.002 0.000 0.306 52 I C -1.333 174.695 176.117 -0.148 0.000 1.078 52 I CA -1.815 59.246 61.300 -0.398 0.000 1.032 52 I CB 2.227 39.761 38.000 -0.776 0.000 1.229 52 I HN -0.350 nan 8.210 nan 0.000 0.435 53 Y N 2.978 123.235 120.300 -0.071 0.000 2.342 53 Y HA 0.671 5.222 4.550 0.002 0.000 0.338 53 Y C -0.925 175.017 175.900 0.070 0.000 0.965 53 Y CA -0.396 57.705 58.100 0.001 0.000 1.159 53 Y CB 1.069 39.559 38.460 0.051 0.000 1.157 53 Y HN 0.752 nan 8.280 nan 0.000 0.486 54 E N 8.103 127.920 120.200 -0.639 0.000 2.287 54 E HA 0.454 4.805 4.350 0.002 0.000 0.274 54 E C -3.060 173.210 176.600 -0.549 0.000 0.896 54 E CA -2.686 53.422 56.400 -0.487 0.000 0.788 54 E CB 1.704 31.322 29.700 -0.137 0.000 1.244 54 E HN 0.330 nan 8.360 nan 0.000 0.408 55 P HA 0.150 nan 4.420 nan 0.000 0.262 55 P C 0.658 177.875 177.300 -0.139 0.000 1.182 55 P CA 1.421 64.361 63.100 -0.267 0.000 0.761 55 P CB 0.733 32.353 31.700 -0.133 0.000 0.795 56 G N 2.212 110.959 108.800 -0.087 0.000 2.253 56 G HA2 -0.349 3.612 3.960 0.002 0.000 0.251 56 G HA3 -0.349 3.612 3.960 0.002 0.000 0.251 56 G C 0.742 175.600 174.900 -0.069 0.000 0.998 56 G CA 0.357 45.418 45.100 -0.065 0.000 0.621 56 G HN 0.551 nan 8.290 nan 0.000 0.524 57 L N 1.301 122.482 121.223 -0.069 0.000 1.994 57 L HA 0.210 4.551 4.340 0.002 0.000 0.208 57 L C 2.671 179.541 176.870 -0.000 0.000 1.071 57 L CA 3.253 58.079 54.840 -0.024 0.000 0.745 57 L CB -0.651 41.407 42.059 -0.000 0.000 0.892 57 L HN 0.394 nan 8.230 nan 0.000 0.431 58 K N -0.644 119.753 120.400 -0.005 0.000 2.089 58 K HA -0.285 4.036 4.320 0.002 0.000 0.210 58 K C 1.896 178.494 176.600 -0.002 0.000 1.048 58 K CA 2.192 58.484 56.287 0.008 0.000 0.926 58 K CB -0.074 32.431 32.500 0.008 0.000 0.714 58 K HN 0.402 nan 8.250 nan 0.000 0.448 59 E N -0.033 120.152 120.200 -0.025 0.000 2.077 59 E HA -0.142 4.209 4.350 0.002 0.000 0.193 59 E C 1.943 178.495 176.600 -0.080 0.000 0.989 59 E CA 1.325 57.699 56.400 -0.044 0.000 0.800 59 E CB -0.062 29.607 29.700 -0.052 0.000 0.746 59 E HN 0.095 nan 8.360 nan 0.000 0.452 60 V N 0.302 120.141 119.914 -0.125 0.000 2.295 60 V HA -0.236 3.886 4.120 0.002 0.000 0.246 60 V C 2.235 178.288 176.094 -0.069 0.000 1.049 60 V CA 1.400 63.579 62.300 -0.201 0.000 1.024 60 V CB -0.540 31.145 31.823 -0.231 0.000 0.648 60 V HN 0.134 nan 8.190 nan 0.000 0.447 61 V N 0.058 119.977 119.914 0.009 0.000 2.287 61 V HA -0.286 3.835 4.120 0.002 0.000 0.248 61 V C 2.411 178.538 176.094 0.055 0.000 1.053 61 V CA 2.213 64.564 62.300 0.086 0.000 1.027 61 V CB -0.713 31.214 31.823 0.173 0.000 0.646 61 V HN 0.613 nan 8.190 nan 0.000 0.447 62 E N 0.527 120.745 120.200 0.030 0.000 2.268 62 E HA -0.160 4.192 4.350 0.002 0.000 0.195 62 E C 2.295 178.901 176.600 0.009 0.000 0.995 62 E CA 1.319 57.730 56.400 0.019 0.000 0.836 62 E CB -0.191 29.516 29.700 0.012 0.000 0.763 62 E HN 0.762 nan 8.360 nan 0.000 0.491 63 S N -0.493 115.213 115.700 0.010 0.000 2.428 63 S HA -0.100 4.372 4.470 0.002 0.000 0.230 63 S C 1.910 176.523 174.600 0.020 0.000 1.014 63 S CA 0.869 59.089 58.200 0.034 0.000 0.957 63 S CB -0.038 63.216 63.200 0.091 0.000 0.784 63 S HN 0.308 nan 8.310 nan 0.000 0.499 64 C N -0.048 119.246 119.300 -0.009 0.000 3.294 64 C HA 0.462 4.924 4.460 0.002 0.000 0.441 64 C C 1.102 175.992 174.990 -0.167 0.000 1.364 64 C CA -0.981 57.992 59.018 -0.075 0.000 2.059 64 C CB -0.924 26.769 27.740 -0.078 0.000 2.925 64 C HN 0.534 nan 8.230 nan 0.000 0.633 65 R N 1.410 121.844 120.500 -0.110 0.000 2.502 65 R HA 0.364 4.705 4.340 0.002 0.000 0.292 65 R C 1.339 177.501 176.300 -0.230 0.000 0.998 65 R CA 1.533 57.542 56.100 -0.151 0.000 1.056 65 R CB -0.121 30.217 30.300 0.063 0.000 0.939 65 R HN 0.680 nan 8.270 nan 0.000 0.411 66 G N 3.237 111.730 108.800 -0.511 0.000 2.225 66 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 66 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 66 G C 0.607 175.367 174.900 -0.233 0.000 0.988 66 G CA 0.661 45.581 45.100 -0.300 0.000 0.625 66 G HN 0.636 nan 8.290 nan 0.000 0.527 67 K N -0.133 120.067 120.400 -0.333 0.000 2.253 67 K HA 0.158 4.479 4.320 0.002 0.000 0.225 67 K C 1.712 178.219 176.600 -0.155 0.000 1.037 67 K CA 0.750 56.953 56.287 -0.139 0.000 0.928 67 K CB -0.116 32.328 32.500 -0.094 0.000 1.057 67 K HN 0.330 nan 8.250 nan 0.000 0.462 68 N N 0.645 119.194 118.700 -0.252 0.000 2.194 68 N HA 0.057 4.799 4.740 0.002 0.000 0.231 68 N C -0.738 174.602 175.510 -0.283 0.000 1.247 68 N CA -0.139 52.827 53.050 -0.140 0.000 0.884 68 N CB 0.506 38.959 38.487 -0.056 0.000 1.146 68 N HN 0.035 nan 8.380 nan 0.000 0.516 69 L N 0.807 121.667 121.223 -0.606 0.000 2.349 69 L HA 0.665 5.006 4.340 0.002 0.000 0.278 69 L C -1.774 174.549 176.870 -0.912 0.000 0.996 69 L CA -0.577 53.920 54.840 -0.572 0.000 0.825 69 L CB 0.957 42.787 42.059 -0.380 0.000 1.243 69 L HN -0.073 nan 8.230 nan 0.000 0.412 70 F N 4.405 124.118 119.950 -0.394 0.000 2.576 70 F HA 0.632 5.160 4.527 0.002 0.000 0.313 70 F C -0.853 174.601 175.800 -0.577 0.000 1.078 70 F CA -0.456 57.364 58.000 -0.299 0.000 0.921 70 F CB 1.926 40.843 39.000 -0.139 0.000 1.232 70 F HN 0.172 nan 8.300 nan 0.000 0.459 71 F N 1.132 121.162 119.950 0.134 0.000 2.518 71 F HA 0.651 5.180 4.527 0.002 0.000 0.323 71 F C 0.006 175.863 175.800 0.095 0.000 1.129 71 F CA -0.661 57.370 58.000 0.052 0.000 0.920 71 F CB 2.181 41.206 39.000 0.041 0.000 1.160 71 F HN 0.371 nan 8.300 nan 0.000 0.440 72 S N 0.120 115.947 115.700 0.212 0.000 2.550 72 S HA 0.403 4.874 4.470 0.002 0.000 0.270 72 S C 0.337 175.006 174.600 0.115 0.000 1.145 72 S CA -0.173 58.112 58.200 0.142 0.000 0.852 72 S CB 1.417 64.666 63.200 0.081 0.000 1.119 72 S HN 0.759 nan 8.310 nan 0.000 0.465 73 T N 0.222 114.833 114.554 0.095 0.000 3.100 73 T HA 0.158 4.510 4.350 0.002 0.000 0.253 73 T C 0.610 175.343 174.700 0.055 0.000 1.118 73 T CA 0.157 62.303 62.100 0.078 0.000 1.058 73 T CB -0.431 68.480 68.868 0.071 0.000 0.953 73 T HN 0.411 nan 8.240 nan 0.000 0.515 74 N N 1.575 120.302 118.700 0.044 0.000 2.895 74 N HA 0.230 4.972 4.740 0.002 0.000 0.277 74 N C 0.768 176.290 175.510 0.021 0.000 1.185 74 N CA -0.460 52.605 53.050 0.026 0.000 1.106 74 N CB -0.626 37.867 38.487 0.011 0.000 1.422 74 N HN 0.435 nan 8.380 nan 0.000 0.521 75 I N 0.562 121.150 120.570 0.030 0.000 2.226 75 I HA -0.249 3.923 4.170 0.002 0.000 0.245 75 I C 1.320 177.447 176.117 0.017 0.000 1.100 75 I CA 0.885 62.203 61.300 0.030 0.000 1.374 75 I CB 0.067 38.092 38.000 0.042 0.000 1.057 75 I HN 0.287 nan 8.210 nan 0.000 0.413 76 D N 0.866 121.274 120.400 0.014 0.000 2.097 76 D HA -0.175 4.466 4.640 0.002 0.000 0.195 76 D C 1.798 178.094 176.300 -0.006 0.000 0.989 76 D CA 1.322 55.325 54.000 0.006 0.000 0.827 76 D CB -0.361 40.443 40.800 0.006 0.000 0.966 76 D HN 0.247 nan 8.370 nan 0.000 0.456 77 D N 0.048 120.442 120.400 -0.010 0.000 2.178 77 D HA -0.020 4.621 4.640 0.002 0.000 0.202 77 D C 1.947 178.230 176.300 -0.029 0.000 0.974 77 D CA 0.985 54.972 54.000 -0.022 0.000 0.841 77 D CB -0.258 40.525 40.800 -0.029 0.000 0.953 77 D HN 0.127 nan 8.370 nan 0.000 0.478 78 A N 0.584 123.390 122.820 -0.023 0.000 1.902 78 A HA -0.129 4.192 4.320 0.002 0.000 0.217 78 A C 2.318 179.890 177.584 -0.020 0.000 1.181 78 A CA 0.851 52.873 52.037 -0.026 0.000 0.623 78 A CB -0.649 18.342 19.000 -0.014 0.000 0.818 78 A HN 0.185 nan 8.150 nan 0.000 0.443 79 I N -0.593 119.969 120.570 -0.014 0.000 2.179 79 I HA -0.280 3.892 4.170 0.002 0.000 0.242 79 I C 2.494 178.592 176.117 -0.031 0.000 1.088 79 I CA 1.667 62.955 61.300 -0.019 0.000 1.357 79 I CB -0.324 37.669 38.000 -0.012 0.000 1.051 79 I HN 0.280 nan 8.210 nan 0.000 0.409 80 K N 0.508 120.890 120.400 -0.029 0.000 2.044 80 K HA -0.192 4.129 4.320 0.002 0.000 0.210 80 K C 2.016 178.600 176.600 -0.026 0.000 1.049 80 K CA 1.916 58.185 56.287 -0.030 0.000 0.927 80 K CB -0.182 32.303 32.500 -0.026 0.000 0.713 80 K HN 0.164 nan 8.250 nan 0.000 0.443 81 E N -0.151 120.033 120.200 -0.027 0.000 2.482 81 E HA 0.110 4.461 4.350 0.002 0.000 0.196 81 E C 0.225 176.817 176.600 -0.013 0.000 1.047 81 E CA 0.337 56.724 56.400 -0.023 0.000 0.869 81 E CB 0.320 29.997 29.700 -0.038 0.000 0.836 81 E HN 0.402 nan 8.360 nan 0.000 0.520 82 A N 1.086 123.896 122.820 -0.017 0.000 2.327 82 A HA 0.331 4.653 4.320 0.002 0.000 0.283 82 A C 0.576 178.167 177.584 0.012 0.000 1.127 82 A CA -0.447 51.583 52.037 -0.012 0.000 0.810 82 A CB 0.452 19.435 19.000 -0.028 0.000 1.066 82 A HN 0.068 nan 8.150 nan 0.000 0.492 83 D N 0.328 120.757 120.400 0.049 0.000 2.216 83 D HA 0.065 4.706 4.640 0.002 0.000 0.208 83 D C 0.047 176.380 176.300 0.056 0.000 0.960 83 D CA 1.065 55.157 54.000 0.154 0.000 0.861 83 D CB 0.136 41.092 40.800 0.259 0.000 0.985 83 D HN 0.368 nan 8.370 nan 0.000 0.493 84 L N 0.914 122.120 121.223 -0.028 0.000 2.362 84 L HA 0.378 4.719 4.340 0.002 0.000 0.275 84 L C -1.311 175.452 176.870 -0.178 0.000 0.998 84 L CA -0.618 54.133 54.840 -0.148 0.000 0.820 84 L CB 2.305 44.228 42.059 -0.225 0.000 1.270 84 L HN -0.347 nan 8.230 nan 0.000 0.415 85 V N 5.356 125.156 119.914 -0.190 0.000 2.378 85 V HA 0.416 4.537 4.120 0.002 0.000 0.288 85 V C -0.451 175.572 176.094 -0.118 0.000 1.016 85 V CA -0.418 61.819 62.300 -0.104 0.000 0.840 85 V CB 1.157 32.959 31.823 -0.034 0.000 0.994 85 V HN 0.493 nan 8.190 nan 0.000 0.431 86 F N 4.635 124.600 119.950 0.025 0.000 2.396 86 F HA 0.524 5.053 4.527 0.002 0.000 0.343 86 F C 0.452 176.275 175.800 0.038 0.000 1.104 86 F CA -0.596 57.425 58.000 0.034 0.000 1.161 86 F CB 1.098 40.114 39.000 0.027 0.000 1.146 86 F HN 0.274 nan 8.300 nan 0.000 0.522 87 I N 2.789 123.522 120.570 0.272 0.000 2.328 87 I HA 0.220 4.392 4.170 0.002 0.000 0.287 87 I C -0.118 176.087 176.117 0.147 0.000 1.012 87 I CA 0.052 61.456 61.300 0.174 0.000 1.195 87 I CB 0.864 38.944 38.000 0.133 0.000 1.350 87 I HN 0.485 nan 8.210 nan 0.000 0.464 88 S N 5.094 120.856 115.700 0.105 0.000 2.794 88 S HA 0.177 4.649 4.470 0.002 0.000 0.244 88 S C -0.034 174.596 174.600 0.050 0.000 1.045 88 S CA -0.554 57.678 58.200 0.054 0.000 1.114 88 S CB 0.351 63.553 63.200 0.004 0.000 1.085 88 S HN 0.459 nan 8.310 nan 0.000 0.488 89 V N 0.278 120.229 119.914 0.062 0.000 3.134 89 V HA 0.607 4.728 4.120 0.002 0.000 0.313 89 V C 0.092 176.203 176.094 0.028 0.000 1.069 89 V CA -1.241 61.083 62.300 0.040 0.000 1.048 89 V CB 0.553 32.422 31.823 0.076 0.000 1.119 89 V HN 0.523 nan 8.190 nan 0.000 0.461 90 N N 1.034 119.708 118.700 -0.043 0.000 2.508 90 N HA 0.194 4.936 4.740 0.002 0.000 0.264 90 N C 0.029 175.594 175.510 0.091 0.000 1.216 90 N CA 0.289 53.325 53.050 -0.025 0.000 0.943 90 N CB 0.814 39.232 38.487 -0.115 0.000 1.113 90 N HN 1.046 nan 8.380 nan 0.000 0.447 91 T N -2.999 111.605 114.554 0.084 0.000 3.504 91 T HA 0.324 4.675 4.350 0.002 0.000 0.286 91 T C -2.672 172.072 174.700 0.073 0.000 1.530 91 T CA -1.387 60.777 62.100 0.108 0.000 1.652 91 T CB 0.708 69.615 68.868 0.064 0.000 0.895 91 T HN 0.398 nan 8.240 nan 0.000 0.674 92 P HA 0.240 nan 4.420 nan 0.000 0.274 92 P C 0.002 177.317 177.300 0.024 0.000 1.246 92 P CA -0.093 63.045 63.100 0.063 0.000 0.795 92 P CB 0.547 32.308 31.700 0.102 0.000 1.006 93 T N 1.910 116.463 114.554 -0.001 0.000 2.934 93 T HA 0.023 4.374 4.350 0.002 0.000 0.306 93 T C 0.597 175.248 174.700 -0.082 0.000 1.042 93 T CA 0.089 62.159 62.100 -0.050 0.000 1.145 93 T CB -0.197 68.652 68.868 -0.032 0.000 0.982 93 T HN 0.241 nan 8.240 nan 0.000 0.544 94 K N 2.488 122.770 120.400 -0.196 0.000 2.472 94 K HA 0.047 4.369 4.320 0.002 0.000 0.280 94 K C 1.349 177.789 176.600 -0.266 0.000 1.028 94 K CA 0.095 56.159 56.287 -0.371 0.000 1.045 94 K CB 0.294 32.440 32.500 -0.589 0.000 0.902 94 K HN 0.736 nan 8.250 nan 0.000 0.478 95 T N 0.075 114.536 114.554 -0.155 0.000 3.186 95 T HA 0.136 4.488 4.350 0.002 0.000 0.257 95 T C -0.352 174.421 174.700 0.120 0.000 1.029 95 T CA -0.374 61.745 62.100 0.032 0.000 0.916 95 T CB -0.529 68.422 68.868 0.139 0.000 1.041 95 T HN 0.585 nan 8.240 nan 0.000 0.562 96 Y N -2.809 117.483 120.300 -0.013 0.000 2.677 96 Y HA 0.648 5.199 4.550 0.002 0.000 0.334 96 Y C 0.559 176.448 175.900 -0.018 0.000 1.196 96 Y CA -1.223 56.871 58.100 -0.011 0.000 1.059 96 Y CB 0.708 39.162 38.460 -0.010 0.000 1.315 96 Y HN 0.358 nan 8.280 nan 0.000 0.455 97 G N 1.433 110.329 108.800 0.159 0.000 2.564 97 G HA2 -0.305 3.657 3.960 0.002 0.000 0.273 97 G HA3 -0.305 3.657 3.960 0.002 0.000 0.273 97 G C -0.256 174.641 174.900 -0.004 0.000 1.242 97 G CA -0.068 45.096 45.100 0.106 0.000 0.951 97 G HN 1.114 nan 8.290 nan 0.000 0.564 98 M N 2.010 121.606 119.600 -0.006 0.000 2.269 98 M HA 0.372 4.853 4.480 0.002 0.000 0.350 98 M C 1.558 177.811 176.300 -0.079 0.000 1.429 98 M CA 1.878 57.178 55.300 -0.001 0.000 1.063 98 M CB -0.473 32.146 32.600 0.033 0.000 1.841 98 M HN 2.599 nan 8.290 nan 0.000 0.455 99 G N 3.854 112.637 108.800 -0.028 0.000 2.160 99 G HA2 -0.300 3.662 3.960 0.002 0.000 0.251 99 G HA3 -0.300 3.662 3.960 0.002 0.000 0.251 99 G C 0.118 174.883 174.900 -0.226 0.000 1.008 99 G CA 0.565 45.566 45.100 -0.165 0.000 0.724 99 G HN 0.803 nan 8.290 nan 0.000 0.514 100 K N 0.221 120.535 120.400 -0.144 0.000 2.530 100 K HA 0.314 4.635 4.320 0.002 0.000 0.280 100 K C 1.687 178.238 176.600 -0.082 0.000 1.004 100 K CA 1.317 57.527 56.287 -0.128 0.000 1.071 100 K CB -0.435 32.035 32.500 -0.049 0.000 0.876 100 K HN 1.553 nan 8.250 nan 0.000 0.487 101 G N 3.540 112.290 108.800 -0.084 0.000 2.162 101 G HA2 -0.309 3.653 3.960 0.002 0.000 0.260 101 G HA3 -0.309 3.653 3.960 0.002 0.000 0.260 101 G C 0.637 175.514 174.900 -0.038 0.000 0.976 101 G CA 0.766 45.844 45.100 -0.036 0.000 0.655 101 G HN 0.777 nan 8.290 nan 0.000 0.533 102 R N -0.638 119.801 120.500 -0.102 0.000 3.372 102 R HA 0.547 4.889 4.340 0.002 0.000 0.150 102 R C 1.417 177.575 176.300 -0.236 0.000 0.739 102 R CA 0.278 56.324 56.100 -0.089 0.000 1.041 102 R CB -0.162 30.149 30.300 0.019 0.000 1.530 102 R HN 0.633 nan 8.270 nan 0.000 0.534 103 A N 1.760 124.243 122.820 -0.561 0.000 2.425 103 A HA 0.592 4.913 4.320 0.002 0.000 0.242 103 A C 0.085 177.464 177.584 -0.343 0.000 1.077 103 A CA 0.013 51.606 52.037 -0.741 0.000 0.781 103 A CB 0.218 18.564 19.000 -1.090 0.000 1.020 103 A HN 0.409 nan 8.150 nan 0.000 0.494 104 A N 1.255 123.941 122.820 -0.223 0.000 2.425 104 A HA 0.439 4.760 4.320 0.002 0.000 0.249 104 A C 0.034 177.542 177.584 -0.127 0.000 1.084 104 A CA -0.221 51.748 52.037 -0.114 0.000 0.781 104 A CB 0.097 19.071 19.000 -0.045 0.000 1.019 104 A HN 0.788 nan 8.150 nan 0.000 0.490 105 D N 2.200 122.552 120.400 -0.080 0.000 2.347 105 D HA 0.322 4.964 4.640 0.002 0.000 0.235 105 D C 0.264 176.559 176.300 -0.008 0.000 1.149 105 D CA -0.010 53.949 54.000 -0.068 0.000 0.850 105 D CB 0.638 41.423 40.800 -0.026 0.000 1.061 105 D HN 0.423 nan 8.370 nan 0.000 0.487 106 L N 4.206 125.410 121.223 -0.031 0.000 2.741 106 L HA 0.099 4.440 4.340 0.002 0.000 0.237 106 L C 2.193 179.040 176.870 -0.039 0.000 1.178 106 L CA -0.159 54.677 54.840 -0.006 0.000 0.973 106 L CB 0.025 42.080 42.059 -0.007 0.000 1.255 106 L HN 0.364 nan 8.230 nan 0.000 0.498 107 K N -0.434 119.885 120.400 -0.136 0.000 2.097 107 K HA -0.181 4.141 4.320 0.002 0.000 0.205 107 K C 1.549 178.018 176.600 -0.219 0.000 1.050 107 K CA 1.439 57.595 56.287 -0.218 0.000 0.938 107 K CB -0.368 31.942 32.500 -0.316 0.000 0.718 107 K HN 0.131 nan 8.250 nan 0.000 0.442 108 Y N 1.767 122.096 120.300 0.047 0.000 2.200 108 Y HA -0.075 4.477 4.550 0.002 0.000 0.290 108 Y C 2.372 178.297 175.900 0.043 0.000 1.137 108 Y CA 0.486 58.614 58.100 0.047 0.000 1.163 108 Y CB -0.282 38.209 38.460 0.051 0.000 0.988 108 Y HN -0.042 nan 8.280 nan 0.000 0.518 109 I N 0.362 121.030 120.570 0.163 0.000 2.142 109 I HA -0.290 3.882 4.170 0.002 0.000 0.240 109 I C 2.422 178.575 176.117 0.059 0.000 1.078 109 I CA 1.930 63.289 61.300 0.099 0.000 1.343 109 I CB -1.162 36.877 38.000 0.065 0.000 1.046 109 I HN 0.283 nan 8.210 nan 0.000 0.405 110 E N 1.382 121.600 120.200 0.029 0.000 2.085 110 E HA -0.212 4.139 4.350 0.002 0.000 0.194 110 E C 2.225 178.847 176.600 0.037 0.000 0.994 110 E CA 1.821 58.228 56.400 0.013 0.000 0.801 110 E CB -0.091 29.605 29.700 -0.007 0.000 0.743 110 E HN 0.408 nan 8.360 nan 0.000 0.453 111 A N 0.226 123.075 122.820 0.049 0.000 1.908 111 A HA -0.226 4.096 4.320 0.002 0.000 0.218 111 A C 2.548 180.185 177.584 0.088 0.000 1.181 111 A CA 1.550 53.628 52.037 0.067 0.000 0.627 111 A CB -1.089 17.962 19.000 0.085 0.000 0.818 111 A HN 0.562 nan 8.150 nan 0.000 0.445 112 C N -1.142 118.221 119.300 0.104 0.000 2.413 112 C HA 0.017 4.479 4.460 0.002 0.000 0.276 112 C C 3.351 178.418 174.990 0.128 0.000 1.236 112 C CA 0.892 59.977 59.018 0.112 0.000 1.735 112 C CB -1.395 26.415 27.740 0.117 0.000 2.031 112 C HN 0.713 nan 8.230 nan 0.000 0.474 113 A N 0.655 123.545 122.820 0.116 0.000 1.877 113 A HA -0.173 4.148 4.320 0.002 0.000 0.216 113 A C 2.263 179.992 177.584 0.243 0.000 1.186 113 A CA 1.444 53.583 52.037 0.170 0.000 0.620 113 A CB -0.464 18.524 19.000 -0.020 0.000 0.822 113 A HN 0.581 nan 8.150 nan 0.000 0.443 114 R N -0.687 119.895 120.500 0.138 0.000 2.081 114 R HA -0.123 4.218 4.340 0.002 0.000 0.235 114 R C 2.326 178.687 176.300 0.101 0.000 1.131 114 R CA 1.676 57.846 56.100 0.116 0.000 0.960 114 R CB -0.629 29.714 30.300 0.072 0.000 0.856 114 R HN 0.640 nan 8.270 nan 0.000 0.436 115 R N 0.675 121.231 120.500 0.092 0.000 2.092 115 R HA 0.004 4.345 4.340 0.002 0.000 0.231 115 R C 2.362 178.697 176.300 0.057 0.000 1.119 115 R CA 0.910 57.050 56.100 0.068 0.000 0.970 115 R CB -0.161 30.179 30.300 0.067 0.000 0.864 115 R HN 0.138 nan 8.270 nan 0.000 0.440 116 I N -0.442 120.180 120.570 0.087 0.000 2.142 116 I HA -0.269 3.902 4.170 0.002 0.000 0.240 116 I C 2.322 178.405 176.117 -0.057 0.000 1.078 116 I CA 1.129 62.449 61.300 0.034 0.000 1.343 116 I CB -0.315 37.747 38.000 0.102 0.000 1.046 116 I HN 0.099 nan 8.210 nan 0.000 0.405 117 V N 0.434 120.331 119.914 -0.027 0.000 2.407 117 V HA -0.314 3.808 4.120 0.002 0.000 0.248 117 V C 2.351 178.415 176.094 -0.051 0.000 1.055 117 V CA 1.947 64.182 62.300 -0.108 0.000 1.049 117 V CB -0.319 31.507 31.823 0.006 0.000 0.662 117 V HN 0.475 nan 8.190 nan 0.000 0.455 118 Q N -0.064 119.734 119.800 -0.003 0.000 2.135 118 Q HA -0.133 4.209 4.340 0.002 0.000 0.204 118 Q C 1.373 177.363 176.000 -0.017 0.000 0.981 118 Q CA 1.793 57.595 55.803 -0.001 0.000 0.856 118 Q CB -0.091 28.657 28.738 0.017 0.000 0.902 118 Q HN 0.641 nan 8.270 nan 0.000 0.425 119 N N -0.456 118.230 118.700 -0.025 0.000 2.234 119 N HA 0.133 4.874 4.740 0.002 0.000 0.227 119 N C -0.837 174.644 175.510 -0.050 0.000 1.151 119 N CA 0.083 53.117 53.050 -0.028 0.000 0.865 119 N CB 1.251 39.730 38.487 -0.014 0.000 1.066 119 N HN -0.066 nan 8.380 nan 0.000 0.515 120 S N 0.645 116.298 115.700 -0.079 0.000 2.509 120 S HA 0.472 4.943 4.470 0.002 0.000 0.297 120 S C -0.239 174.306 174.600 -0.092 0.000 1.118 120 S CA -0.678 57.459 58.200 -0.106 0.000 1.074 120 S CB 1.840 64.930 63.200 -0.184 0.000 1.038 120 S HN 0.151 nan 8.310 nan 0.000 0.498 121 N N 0.282 118.936 118.700 -0.076 0.000 2.416 121 N HA 0.659 5.400 4.740 0.002 0.000 0.276 121 N C 0.282 175.764 175.510 -0.047 0.000 1.261 121 N CA 0.235 53.250 53.050 -0.058 0.000 0.790 121 N CB 2.058 40.524 38.487 -0.034 0.000 1.554 121 N HN 0.870 nan 8.380 nan 0.000 0.481 122 G N 0.599 109.381 108.800 -0.030 0.000 2.525 122 G HA2 -0.301 3.661 3.960 0.002 0.000 0.248 122 G HA3 -0.301 3.661 3.960 0.002 0.000 0.248 122 G C -0.958 173.946 174.900 0.008 0.000 1.238 122 G CA -0.091 45.013 45.100 0.007 0.000 0.926 122 G HN 0.578 nan 8.290 nan 0.000 0.574 123 Y N 2.655 122.894 120.300 -0.101 0.000 2.326 123 Y HA 0.680 5.232 4.550 0.003 0.000 0.337 123 Y C 0.422 176.225 175.900 -0.161 0.000 1.023 123 Y CA -0.217 57.783 58.100 -0.166 0.000 1.143 123 Y CB 0.858 39.169 38.460 -0.248 0.000 1.183 123 Y HN 0.583 nan 8.280 nan 0.000 0.485 124 K N 6.929 126.888 120.400 -0.736 0.000 2.502 124 K HA 0.504 4.825 4.320 0.002 0.000 0.257 124 K C -1.645 174.524 176.600 -0.720 0.000 0.938 124 K CA -0.876 55.065 56.287 -0.576 0.000 0.819 124 K CB 2.566 34.885 32.500 -0.303 0.000 1.333 124 K HN 0.588 nan 8.250 nan 0.000 0.434 125 I N 2.196 122.492 120.570 -0.457 0.000 2.321 125 I HA 0.231 4.402 4.170 0.002 0.000 0.291 125 I C -0.537 175.470 176.117 -0.184 0.000 0.998 125 I CA -1.088 60.034 61.300 -0.296 0.000 1.227 125 I CB 1.550 39.451 38.000 -0.165 0.000 1.368 125 I HN 0.142 nan 8.210 nan 0.000 0.466 126 V N 5.522 125.380 119.914 -0.092 0.000 2.347 126 V HA 0.348 4.469 4.120 0.002 0.000 0.280 126 V C 0.071 176.172 176.094 0.012 0.000 1.021 126 V CA -0.278 62.023 62.300 0.002 0.000 0.847 126 V CB 1.522 33.463 31.823 0.198 0.000 0.990 126 V HN 0.720 nan 8.190 nan 0.000 0.444 127 T N 4.373 118.913 114.554 -0.024 0.000 2.791 127 T HA 0.306 4.657 4.350 0.002 0.000 0.288 127 T C -0.228 174.568 174.700 0.161 0.000 0.999 127 T CA -0.371 61.751 62.100 0.035 0.000 0.952 127 T CB 1.239 70.065 68.868 -0.070 0.000 0.938 127 T HN 0.757 nan 8.240 nan 0.000 0.444 128 E N 2.760 123.037 120.200 0.130 0.000 1.996 128 E HA 0.190 4.542 4.350 0.002 0.000 0.280 128 E C 0.911 177.588 176.600 0.128 0.000 1.092 128 E CA -0.194 56.277 56.400 0.119 0.000 0.862 128 E CB 0.441 30.180 29.700 0.064 0.000 1.066 128 E HN 0.549 nan 8.360 nan 0.000 0.396 129 K N 2.243 122.736 120.400 0.154 0.000 2.308 129 K HA 0.124 4.446 4.320 0.002 0.000 0.197 129 K C 0.188 176.786 176.600 -0.002 0.000 1.049 129 K CA 0.027 56.357 56.287 0.071 0.000 0.991 129 K CB 0.421 32.940 32.500 0.032 0.000 0.836 129 K HN 0.325 nan 8.250 nan 0.000 0.500 130 S N 1.462 117.178 115.700 0.027 0.000 2.554 130 S HA -0.036 4.436 4.470 0.002 0.000 0.290 130 S C -0.212 174.384 174.600 -0.007 0.000 1.309 130 S CA 0.135 58.343 58.200 0.013 0.000 1.047 130 S CB 0.935 64.162 63.200 0.044 0.000 0.828 130 S HN 0.225 nan 8.310 nan 0.000 0.509 131 T N 3.385 117.929 114.554 -0.017 0.000 2.761 131 T HA 0.470 4.821 4.350 0.002 0.000 0.296 131 T C 0.152 174.854 174.700 0.003 0.000 0.934 131 T CA -0.529 61.557 62.100 -0.023 0.000 1.091 131 T CB 0.026 68.875 68.868 -0.031 0.000 0.896 131 T HN 0.525 nan 8.240 nan 0.000 0.515 132 V N 2.203 122.122 119.914 0.008 0.000 3.102 132 V HA 0.768 4.890 4.120 0.002 0.000 0.312 132 V C -2.922 173.189 176.094 0.028 0.000 1.135 132 V CA -3.252 59.060 62.300 0.021 0.000 1.022 132 V CB 1.452 33.291 31.823 0.026 0.000 1.056 132 V HN 0.442 nan 8.190 nan 0.000 0.436 133 P HA 0.205 nan 4.420 nan 0.000 0.270 133 P C -0.261 177.073 177.300 0.057 0.000 1.223 133 P CA -0.100 63.029 63.100 0.050 0.000 0.785 133 P CB 0.376 32.113 31.700 0.061 0.000 0.923 134 V N 4.904 124.857 119.914 0.066 0.000 2.599 134 V HA -0.021 4.100 4.120 0.002 0.000 0.300 134 V C 1.406 177.548 176.094 0.080 0.000 1.034 134 V CA 0.480 62.835 62.300 0.091 0.000 1.115 134 V CB -0.556 31.324 31.823 0.096 0.000 0.934 134 V HN 0.659 nan 8.190 nan 0.000 0.485 135 R N 1.520 122.087 120.500 0.112 0.000 3.728 135 R HA -0.223 4.118 4.340 0.002 0.000 0.478 135 R C 1.379 177.710 176.300 0.051 0.000 0.932 135 R CA 1.053 57.201 56.100 0.079 0.000 1.317 135 R CB -2.303 28.002 30.300 0.008 0.000 1.987 135 R HN 0.930 nan 8.270 nan 0.000 0.509 136 A N 0.843 123.693 122.820 0.049 0.000 1.978 136 A HA 0.055 4.377 4.320 0.002 0.000 0.220 136 A C 2.323 179.910 177.584 0.005 0.000 1.170 136 A CA 2.154 54.205 52.037 0.022 0.000 0.636 136 A CB -0.362 18.652 19.000 0.024 0.000 0.810 136 A HN 0.540 nan 8.150 nan 0.000 0.448 137 A N -0.529 122.309 122.820 0.031 0.000 1.972 137 A HA -0.163 4.159 4.320 0.002 0.000 0.219 137 A C 1.949 179.528 177.584 -0.008 0.000 1.169 137 A CA 1.724 53.768 52.037 0.012 0.000 0.635 137 A CB -0.489 18.543 19.000 0.055 0.000 0.810 137 A HN 0.655 nan 8.150 nan 0.000 0.446 138 E N -0.023 120.194 120.200 0.029 0.000 2.118 138 E HA -0.154 4.197 4.350 0.002 0.000 0.195 138 E C 2.143 178.717 176.600 -0.044 0.000 0.992 138 E CA 1.322 57.728 56.400 0.009 0.000 0.804 138 E CB -0.064 29.645 29.700 0.015 0.000 0.741 138 E HN 0.601 nan 8.360 nan 0.000 0.458 139 S N 0.290 115.957 115.700 -0.055 0.000 2.356 139 S HA -0.162 4.310 4.470 0.002 0.000 0.223 139 S C 1.919 176.421 174.600 -0.164 0.000 1.032 139 S CA 1.143 59.295 58.200 -0.081 0.000 1.005 139 S CB -0.212 62.952 63.200 -0.059 0.000 0.867 139 S HN 0.285 nan 8.310 nan 0.000 0.449 140 I N 1.084 121.508 120.570 -0.242 0.000 2.179 140 I HA -0.198 3.974 4.170 0.002 0.000 0.242 140 I C 2.679 178.378 176.117 -0.696 0.000 1.088 140 I CA 1.170 62.150 61.300 -0.534 0.000 1.357 140 I CB -0.291 37.393 38.000 -0.528 0.000 1.051 140 I HN 0.151 nan 8.210 nan 0.000 0.409 141 R N 1.511 121.806 120.500 -0.341 0.000 2.096 141 R HA -0.178 4.164 4.340 0.002 0.000 0.240 141 R C 2.315 178.578 176.300 -0.061 0.000 1.139 141 R CA 1.796 57.817 56.100 -0.132 0.000 0.952 141 R CB -0.415 29.870 30.300 -0.024 0.000 0.854 141 R HN 0.225 nan 8.270 nan 0.000 0.436 142 R N -0.440 120.016 120.500 -0.073 0.000 2.096 142 R HA -0.035 4.306 4.340 0.002 0.000 0.235 142 R C 2.400 178.693 176.300 -0.011 0.000 1.127 142 R CA 1.772 57.856 56.100 -0.027 0.000 0.968 142 R CB -0.411 29.871 30.300 -0.031 0.000 0.861 142 R HN 0.284 nan 8.270 nan 0.000 0.440 143 I N -0.088 120.442 120.570 -0.066 0.000 2.179 143 I HA -0.281 3.890 4.170 0.002 0.000 0.242 143 I C 1.963 178.176 176.117 0.161 0.000 1.088 143 I CA 1.501 62.801 61.300 0.000 0.000 1.357 143 I CB -0.270 37.693 38.000 -0.062 0.000 1.051 143 I HN 0.143 nan 8.210 nan 0.000 0.409 144 F N 0.865 120.815 119.950 -0.001 0.000 2.102 144 F HA -0.268 4.260 4.527 0.003 0.000 0.298 144 F C 2.332 178.129 175.800 -0.006 0.000 1.105 144 F CA 0.567 58.562 58.000 -0.008 0.000 1.239 144 F CB -0.377 38.614 39.000 -0.016 0.000 0.991 144 F HN 0.142 nan 8.300 nan 0.000 0.474 145 D N 0.491 121.006 120.400 0.192 0.000 2.178 145 D HA -0.131 4.510 4.640 0.002 0.000 0.201 145 D C 2.072 178.417 176.300 0.074 0.000 0.980 145 D CA 1.163 55.225 54.000 0.104 0.000 0.842 145 D CB -0.296 40.546 40.800 0.071 0.000 0.948 145 D HN 0.231 nan 8.370 nan 0.000 0.472 146 A N 0.038 122.903 122.820 0.074 0.000 2.123 146 A HA 0.001 4.323 4.320 0.002 0.000 0.214 146 A C 1.238 178.854 177.584 0.052 0.000 1.152 146 A CA 0.424 52.492 52.037 0.052 0.000 0.728 146 A CB 0.128 19.153 19.000 0.042 0.000 0.814 146 A HN 0.079 nan 8.150 nan 0.000 0.464 147 N N 0.147 118.890 118.700 0.072 0.000 2.480 147 N HA 0.061 4.803 4.740 0.002 0.000 0.281 147 N C -0.418 175.111 175.510 0.031 0.000 1.381 147 N CA 0.061 53.143 53.050 0.054 0.000 0.903 147 N CB 0.761 39.292 38.487 0.074 0.000 1.274 147 N HN 0.224 nan 8.380 nan 0.000 0.505 148 T N 0.803 115.373 114.554 0.027 0.000 2.918 148 T HA 0.244 4.595 4.350 0.002 0.000 0.302 148 T C 0.003 174.699 174.700 -0.006 0.000 1.045 148 T CA 0.331 62.433 62.100 0.004 0.000 1.114 148 T CB 0.771 69.646 68.868 0.012 0.000 0.965 148 T HN 0.128 nan 8.240 nan 0.000 0.540 149 K N 3.663 124.051 120.400 -0.021 0.000 2.350 149 K HA 0.526 4.847 4.320 0.002 0.000 0.241 149 K C -2.735 173.855 176.600 -0.017 0.000 0.994 149 K CA -2.187 54.090 56.287 -0.018 0.000 0.839 149 K CB 1.181 33.665 32.500 -0.026 0.000 1.244 149 K HN 0.323 nan 8.250 nan 0.000 0.443 150 P HA -0.018 nan 4.420 nan 0.000 0.262 150 P C -0.488 176.805 177.300 -0.012 0.000 1.182 150 P CA 0.431 63.526 63.100 -0.009 0.000 0.761 150 P CB 0.245 31.941 31.700 -0.007 0.000 0.795 151 N N -1.104 117.591 118.700 -0.009 0.000 2.900 151 N HA -0.198 4.543 4.740 0.002 0.000 0.240 151 N C -0.112 175.391 175.510 -0.013 0.000 0.953 151 N CA 0.664 53.710 53.050 -0.007 0.000 0.950 151 N CB -1.353 37.131 38.487 -0.005 0.000 1.102 151 N HN 0.307 nan 8.380 nan 0.000 0.593 152 L N 2.030 123.235 121.223 -0.030 0.000 2.313 152 L HA 0.428 4.770 4.340 0.002 0.000 0.282 152 L C 0.179 177.014 176.870 -0.058 0.000 1.092 152 L CA 0.059 54.862 54.840 -0.061 0.000 0.831 152 L CB 0.612 42.619 42.059 -0.086 0.000 1.159 152 L HN 0.101 nan 8.230 nan 0.000 0.442 153 N N 5.476 124.132 118.700 -0.073 0.000 2.648 153 N HA 0.305 5.046 4.740 0.002 0.000 0.261 153 N C -1.808 173.573 175.510 -0.216 0.000 1.138 153 N CA -0.314 52.699 53.050 -0.061 0.000 0.804 153 N CB 0.440 38.976 38.487 0.081 0.000 1.237 153 N HN 0.599 nan 8.380 nan 0.000 0.532 154 L N 2.467 123.546 121.223 -0.241 0.000 2.262 154 L HA 0.439 4.780 4.340 0.002 0.000 0.288 154 L C 0.207 177.000 176.870 -0.129 0.000 1.035 154 L CA -0.728 53.917 54.840 -0.325 0.000 0.820 154 L CB 1.207 42.899 42.059 -0.613 0.000 1.204 154 L HN 0.222 nan 8.230 nan 0.000 0.424 155 Q N 3.086 122.769 119.800 -0.194 0.000 2.243 155 Q HA 0.428 4.770 4.340 0.002 0.000 0.252 155 Q C -0.584 175.427 176.000 0.018 0.000 0.909 155 Q CA -0.497 55.269 55.803 -0.062 0.000 0.922 155 Q CB 2.878 31.551 28.738 -0.108 0.000 1.215 155 Q HN 0.333 nan 8.270 nan 0.000 0.427 156 V N 4.537 124.496 119.914 0.075 0.000 2.398 156 V HA 0.474 4.595 4.120 0.002 0.000 0.286 156 V C 0.065 176.183 176.094 0.041 0.000 1.026 156 V CA -0.500 61.847 62.300 0.078 0.000 0.868 156 V CB 1.217 33.078 31.823 0.063 0.000 0.982 156 V HN 0.558 nan 8.190 nan 0.000 0.443 157 L N 3.067 124.310 121.223 0.035 0.000 2.323 157 L HA 0.659 5.001 4.340 0.002 0.000 0.265 157 L C 0.062 176.960 176.870 0.046 0.000 1.012 157 L CA -0.508 54.352 54.840 0.033 0.000 0.820 157 L CB 2.280 44.360 42.059 0.036 0.000 1.334 157 L HN 0.619 nan 8.230 nan 0.000 0.427 158 S N 1.378 117.100 115.700 0.036 0.000 2.489 158 S HA 0.366 4.838 4.470 0.002 0.000 0.291 158 S C -0.533 174.104 174.600 0.061 0.000 1.151 158 S CA -0.541 57.684 58.200 0.042 0.000 1.082 158 S CB 0.561 63.770 63.200 0.015 0.000 1.019 158 S HN 0.747 nan 8.310 nan 0.000 0.492 159 N N 4.831 123.581 118.700 0.083 0.000 2.722 159 N HA 0.302 5.044 4.740 0.002 0.000 0.242 159 N C -3.078 172.434 175.510 0.003 0.000 1.398 159 N CA -1.364 51.746 53.050 0.099 0.000 0.755 159 N CB 1.046 39.695 38.487 0.269 0.000 1.268 159 N HN 0.343 nan 8.380 nan 0.000 0.522 160 P HA 0.056 nan 4.420 nan 0.000 0.269 160 P C -0.632 176.334 177.300 -0.555 0.000 1.215 160 P CA 0.191 63.099 63.100 -0.320 0.000 0.780 160 P CB 0.779 32.244 31.700 -0.392 0.000 0.898 161 E N 0.847 120.705 120.200 -0.570 0.000 2.191 161 E HA 0.419 4.770 4.350 0.002 0.000 0.274 161 E C -1.015 175.170 176.600 -0.691 0.000 0.948 161 E CA -0.269 55.840 56.400 -0.484 0.000 0.802 161 E CB 0.371 29.946 29.700 -0.208 0.000 1.137 161 E HN 0.268 nan 8.360 nan 0.000 0.397 162 F N 2.521 122.468 119.950 -0.005 0.000 2.746 162 F HA 0.232 4.760 4.527 0.002 0.000 0.320 162 F C 0.007 175.816 175.800 0.015 0.000 1.097 162 F CA -0.606 57.393 58.000 -0.002 0.000 1.195 162 F CB -0.159 38.825 39.000 -0.026 0.000 1.056 162 F HN 0.336 nan 8.300 nan 0.000 0.562 163 L N 0.654 121.962 121.223 0.142 0.000 2.499 163 L HA 0.542 4.883 4.340 0.002 0.000 0.281 163 L C 0.065 176.998 176.870 0.104 0.000 1.234 163 L CA -0.773 54.137 54.840 0.117 0.000 0.839 163 L CB -0.251 41.864 42.059 0.094 0.000 1.104 163 L HN 0.036 nan 8.230 nan 0.000 0.500 164 A N 2.031 124.913 122.820 0.104 0.000 2.330 164 A HA 0.538 4.859 4.320 0.002 0.000 0.327 164 A C -0.072 177.569 177.584 0.095 0.000 1.155 164 A CA -0.730 51.368 52.037 0.101 0.000 0.803 164 A CB 0.221 19.294 19.000 0.122 0.000 1.208 164 A HN 0.852 nan 8.150 nan 0.000 0.477 165 E N 0.315 120.588 120.200 0.122 0.000 2.415 165 E HA 0.342 4.693 4.350 0.002 0.000 0.262 165 E C 1.222 177.835 176.600 0.023 0.000 1.038 165 E CA 1.159 57.634 56.400 0.125 0.000 0.921 165 E CB 0.428 30.255 29.700 0.211 0.000 0.950 165 E HN 1.293 nan 8.360 nan 0.000 0.438 166 G N 2.039 110.836 108.800 -0.006 0.000 2.336 166 G HA2 -0.334 3.627 3.960 0.002 0.000 0.233 166 G HA3 -0.334 3.627 3.960 0.002 0.000 0.233 166 G C 0.862 175.736 174.900 -0.044 0.000 1.053 166 G CA 0.542 45.602 45.100 -0.067 0.000 0.625 166 G HN 0.662 nan 8.290 nan 0.000 0.511 167 T N -2.243 112.309 114.554 -0.004 0.000 3.288 167 T HA 0.718 5.069 4.350 0.002 0.000 0.293 167 T C 1.939 176.659 174.700 0.032 0.000 1.008 167 T CA 1.304 63.411 62.100 0.012 0.000 0.929 167 T CB 0.713 69.599 68.868 0.030 0.000 1.152 167 T HN 1.450 nan 8.240 nan 0.000 0.517 168 A N 2.478 125.320 122.820 0.037 0.000 1.892 168 A HA -0.008 4.313 4.320 0.002 0.000 0.218 168 A C 2.161 179.775 177.584 0.049 0.000 1.188 168 A CA 1.487 53.560 52.037 0.059 0.000 0.631 168 A CB -0.655 18.390 19.000 0.075 0.000 0.822 168 A HN 0.505 nan 8.150 nan 0.000 0.447 169 I N -0.042 120.540 120.570 0.019 0.000 2.252 169 I HA -0.194 3.977 4.170 0.002 0.000 0.245 169 I C 3.051 179.183 176.117 0.026 0.000 1.102 169 I CA 1.911 63.214 61.300 0.004 0.000 1.385 169 I CB -1.638 36.342 38.000 -0.034 0.000 1.064 169 I HN 0.506 nan 8.210 nan 0.000 0.414 170 K N 0.775 121.192 120.400 0.029 0.000 2.032 170 K HA -0.213 4.108 4.320 0.002 0.000 0.209 170 K C 1.757 178.403 176.600 0.077 0.000 1.048 170 K CA 2.057 58.372 56.287 0.047 0.000 0.927 170 K CB -1.153 31.369 32.500 0.037 0.000 0.712 170 K HN 0.351 nan 8.250 nan 0.000 0.441 171 D N 0.402 120.850 120.400 0.079 0.000 2.117 171 D HA -0.068 4.574 4.640 0.002 0.000 0.197 171 D C 1.950 178.334 176.300 0.141 0.000 0.987 171 D CA 1.154 55.213 54.000 0.099 0.000 0.829 171 D CB -0.096 40.762 40.800 0.097 0.000 0.961 171 D HN 0.417 nan 8.370 nan 0.000 0.460 172 L N 0.267 121.580 121.223 0.150 0.000 2.109 172 L HA -0.061 4.281 4.340 0.002 0.000 0.207 172 L C 2.255 179.344 176.870 0.364 0.000 1.086 172 L CA 0.961 55.938 54.840 0.228 0.000 0.760 172 L CB -0.081 42.074 42.059 0.160 0.000 0.910 172 L HN -0.083 nan 8.230 nan 0.000 0.437 173 K N -0.428 120.116 120.400 0.239 0.000 2.296 173 K HA 0.018 4.340 4.320 0.002 0.000 0.200 173 K C 0.240 177.071 176.600 0.385 0.000 1.048 173 K CA 0.569 57.025 56.287 0.281 0.000 0.966 173 K CB 0.188 32.746 32.500 0.096 0.000 0.754 173 K HN 0.184 nan 8.250 nan 0.000 0.466 174 N N 1.143 119.990 118.700 0.246 0.000 2.733 174 N HA 0.162 4.904 4.740 0.002 0.000 0.271 174 N C -2.850 172.726 175.510 0.110 0.000 1.720 174 N CA -0.887 52.264 53.050 0.169 0.000 0.803 174 N CB 1.523 40.080 38.487 0.118 0.000 1.208 174 N HN 0.047 nan 8.380 nan 0.000 0.498 175 P HA 0.197 nan 4.420 nan 0.000 0.275 175 P C 0.385 177.677 177.300 -0.014 0.000 1.227 175 P CA -0.080 63.051 63.100 0.052 0.000 0.781 175 P CB 1.727 33.456 31.700 0.048 0.000 0.906 176 D N 1.259 121.632 120.400 -0.045 0.000 2.123 176 D HA -0.114 4.528 4.640 0.002 0.000 0.196 176 D C 1.063 177.286 176.300 -0.130 0.000 0.992 176 D CA 1.763 55.709 54.000 -0.091 0.000 0.833 176 D CB 0.177 40.901 40.800 -0.127 0.000 0.954 176 D HN 0.471 nan 8.370 nan 0.000 0.455 177 R N -0.912 119.488 120.500 -0.165 0.000 2.692 177 R HA 0.465 4.807 4.340 0.002 0.000 0.269 177 R C -1.736 174.479 176.300 -0.141 0.000 1.030 177 R CA -0.788 55.207 56.100 -0.175 0.000 0.882 177 R CB 0.670 30.838 30.300 -0.219 0.000 1.250 177 R HN -0.170 nan 8.270 nan 0.000 0.465 178 V N 1.925 121.747 119.914 -0.153 0.000 2.513 178 V HA 0.547 4.669 4.120 0.002 0.000 0.299 178 V C -0.696 175.347 176.094 -0.085 0.000 1.035 178 V CA -0.936 61.261 62.300 -0.171 0.000 0.889 178 V CB 1.620 33.172 31.823 -0.451 0.000 0.988 178 V HN 0.652 nan 8.190 nan 0.000 0.440 179 L N 6.304 127.548 121.223 0.036 0.000 2.356 179 L HA 0.713 5.055 4.340 0.002 0.000 0.277 179 L C -0.882 176.003 176.870 0.024 0.000 0.996 179 L CA 0.135 55.009 54.840 0.057 0.000 0.822 179 L CB 1.419 43.600 42.059 0.204 0.000 1.256 179 L HN 0.556 nan 8.230 nan 0.000 0.413 180 I N 4.056 124.627 120.570 0.002 0.000 2.533 180 I HA 0.624 4.796 4.170 0.002 0.000 0.290 180 I C 0.045 176.153 176.117 -0.016 0.000 1.056 180 I CA -0.617 60.693 61.300 0.018 0.000 1.057 180 I CB 2.220 40.247 38.000 0.046 0.000 1.240 180 I HN 0.732 nan 8.210 nan 0.000 0.423 181 G N 3.322 112.109 108.800 -0.023 0.000 2.470 181 G HA2 0.778 4.739 3.960 0.002 0.000 0.320 181 G HA3 0.778 4.739 3.960 0.002 0.000 0.320 181 G C -0.746 174.118 174.900 -0.061 0.000 1.245 181 G CA -0.691 44.361 45.100 -0.080 0.000 0.935 181 G HN 0.859 nan 8.290 nan 0.000 0.476 182 G N 0.922 109.669 108.800 -0.088 0.000 2.677 182 G HA2 0.516 4.477 3.960 0.002 0.000 0.291 182 G HA3 0.516 4.477 3.960 0.002 0.000 0.291 182 G C -1.276 173.579 174.900 -0.074 0.000 1.435 182 G CA -0.817 44.253 45.100 -0.051 0.000 0.826 182 G HN 0.469 nan 8.290 nan 0.000 0.491 183 D N 0.083 120.472 120.400 -0.020 0.000 2.419 183 D HA 0.379 5.020 4.640 0.002 0.000 0.236 183 D C 1.546 177.844 176.300 -0.004 0.000 1.165 183 D CA 0.698 54.702 54.000 0.006 0.000 0.882 183 D CB 0.841 41.675 40.800 0.057 0.000 1.201 183 D HN 0.697 nan 8.370 nan 0.000 0.443 184 E N 0.311 120.517 120.200 0.010 0.000 2.511 184 E HA 0.006 4.357 4.350 0.002 0.000 0.196 184 E C 1.025 177.637 176.600 0.020 0.000 1.066 184 E CA 0.526 56.931 56.400 0.008 0.000 0.871 184 E CB -0.816 28.895 29.700 0.019 0.000 0.863 184 E HN 0.560 nan 8.360 nan 0.000 0.520 185 T N -2.508 112.064 114.554 0.030 0.000 2.802 185 T HA 0.236 4.588 4.350 0.002 0.000 0.305 185 T C -1.545 173.169 174.700 0.023 0.000 1.053 185 T CA -0.665 61.452 62.100 0.030 0.000 1.058 185 T CB 1.321 70.212 68.868 0.037 0.000 0.988 185 T HN -0.083 nan 8.240 nan 0.000 0.539 186 P HA -0.080 nan 4.420 nan 0.000 0.215 186 P C 1.699 179.010 177.300 0.019 0.000 1.157 186 P CA 0.934 64.043 63.100 0.015 0.000 0.868 186 P CB 0.073 31.779 31.700 0.009 0.000 0.788 187 E N -0.608 119.607 120.200 0.025 0.000 2.077 187 E HA -0.103 4.249 4.350 0.002 0.000 0.193 187 E C 2.295 178.926 176.600 0.052 0.000 0.989 187 E CA 1.571 57.995 56.400 0.040 0.000 0.800 187 E CB -1.115 28.616 29.700 0.053 0.000 0.746 187 E HN 0.235 nan 8.360 nan 0.000 0.452 188 G N 1.429 110.255 108.800 0.043 0.000 2.446 188 G HA2 -0.278 3.684 3.960 0.002 0.000 0.217 188 G HA3 -0.278 3.684 3.960 0.002 0.000 0.217 188 G C 1.536 176.455 174.900 0.032 0.000 1.168 188 G CA 0.560 45.682 45.100 0.037 0.000 0.771 188 G HN 0.166 nan 8.290 nan 0.000 0.551 189 Q N 0.010 119.825 119.800 0.026 0.000 2.230 189 Q HA 0.070 4.412 4.340 0.002 0.000 0.202 189 Q C 2.703 178.724 176.000 0.036 0.000 0.963 189 Q CA 0.521 56.338 55.803 0.022 0.000 0.866 189 Q CB -0.214 28.532 28.738 0.013 0.000 0.931 189 Q HN 0.489 nan 8.270 nan 0.000 0.452 190 R N 0.173 120.697 120.500 0.040 0.000 2.092 190 R HA -0.035 4.307 4.340 0.002 0.000 0.231 190 R C 2.207 178.562 176.300 0.091 0.000 1.119 190 R CA 1.086 57.218 56.100 0.052 0.000 0.970 190 R CB -0.254 30.060 30.300 0.023 0.000 0.864 190 R HN 0.188 nan 8.270 nan 0.000 0.440 191 A N 0.677 123.555 122.820 0.096 0.000 1.877 191 A HA -0.120 4.202 4.320 0.002 0.000 0.216 191 A C 2.345 179.984 177.584 0.091 0.000 1.186 191 A CA 1.376 53.478 52.037 0.109 0.000 0.620 191 A CB -0.590 18.449 19.000 0.066 0.000 0.822 191 A HN 0.108 nan 8.150 nan 0.000 0.443 192 V N -0.054 119.900 119.914 0.066 0.000 2.287 192 V HA -0.298 3.823 4.120 0.002 0.000 0.248 192 V C 2.783 178.924 176.094 0.078 0.000 1.053 192 V CA 2.444 64.781 62.300 0.062 0.000 1.027 192 V CB -0.767 31.077 31.823 0.034 0.000 0.646 192 V HN 0.700 nan 8.190 nan 0.000 0.447 193 Q N 0.408 120.252 119.800 0.073 0.000 2.170 193 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 193 Q C 2.067 178.126 176.000 0.098 0.000 0.976 193 Q CA 2.061 57.908 55.803 0.072 0.000 0.858 193 Q CB -0.609 28.163 28.738 0.057 0.000 0.907 193 Q HN 0.612 nan 8.270 nan 0.000 0.433 194 A N -0.179 122.721 122.820 0.133 0.000 1.930 194 A HA -0.091 4.231 4.320 0.002 0.000 0.217 194 A C 1.933 179.596 177.584 0.132 0.000 1.175 194 A CA 1.298 53.439 52.037 0.173 0.000 0.627 194 A CB -0.646 18.552 19.000 0.330 0.000 0.815 194 A HN 0.444 nan 8.150 nan 0.000 0.443 195 L N -0.220 121.076 121.223 0.120 0.000 2.056 195 L HA -0.114 4.228 4.340 0.002 0.000 0.207 195 L C 2.421 179.391 176.870 0.165 0.000 1.078 195 L CA 1.863 56.770 54.840 0.111 0.000 0.749 195 L CB -0.953 41.193 42.059 0.144 0.000 0.901 195 L HN 0.471 nan 8.230 nan 0.000 0.433 196 C N -0.381 119.020 119.300 0.168 0.000 2.413 196 C HA -0.159 4.303 4.460 0.002 0.000 0.276 196 C C 2.994 178.060 174.990 0.127 0.000 1.236 196 C CA 0.689 59.807 59.018 0.167 0.000 1.735 196 C CB -1.696 26.098 27.740 0.090 0.000 2.031 196 C HN 0.706 nan 8.230 nan 0.000 0.474 197 A N 0.397 123.276 122.820 0.098 0.000 1.948 197 A HA -0.145 4.176 4.320 0.002 0.000 0.220 197 A C 2.273 179.969 177.584 0.187 0.000 1.177 197 A CA 2.362 54.456 52.037 0.095 0.000 0.636 197 A CB -0.761 18.288 19.000 0.082 0.000 0.815 197 A HN 0.403 nan 8.150 nan 0.000 0.449 198 V N -1.596 118.394 119.914 0.126 0.000 2.261 198 V HA -0.311 3.810 4.120 0.002 0.000 0.246 198 V C 2.340 178.482 176.094 0.081 0.000 1.047 198 V CA 2.155 64.499 62.300 0.074 0.000 1.015 198 V CB -1.139 30.593 31.823 -0.152 0.000 0.642 198 V HN 0.699 nan 8.190 nan 0.000 0.446 199 Y N 0.392 120.689 120.300 -0.005 0.000 2.274 199 Y HA -0.172 4.380 4.550 0.002 0.000 0.290 199 Y C 2.519 178.161 175.900 -0.429 0.000 1.145 199 Y CA 1.362 59.188 58.100 -0.457 0.000 1.203 199 Y CB -0.216 38.012 38.460 -0.386 0.000 0.984 199 Y HN 0.332 nan 8.280 nan 0.000 0.533 200 E N -0.852 119.355 120.200 0.011 0.000 2.472 200 E HA -0.172 4.179 4.350 0.002 0.000 0.200 200 E C 1.185 177.796 176.600 0.019 0.000 1.046 200 E CA 0.468 56.854 56.400 -0.024 0.000 0.871 200 E CB -0.149 29.537 29.700 -0.023 0.000 0.806 200 E HN 0.661 nan 8.360 nan 0.000 0.533 201 H N -1.144 117.983 119.070 0.095 0.000 2.489 201 H HA -0.141 4.417 4.556 0.002 0.000 0.293 201 H C 1.212 176.754 175.328 0.357 0.000 1.066 201 H CA 1.750 57.936 56.048 0.231 0.000 1.305 201 H CB -0.015 29.945 29.762 0.329 0.000 1.386 201 H HN 0.493 nan 8.280 nan 0.000 0.551 202 W N -2.336 119.069 121.300 0.175 0.000 1.526 202 W HA 0.442 5.104 4.660 0.002 0.000 0.218 202 W C -1.588 174.998 176.519 0.112 0.000 0.797 202 W CA -0.209 57.210 57.345 0.123 0.000 0.997 202 W CB 0.345 29.880 29.460 0.124 0.000 0.926 202 W HN -0.306 nan 8.180 nan 0.000 0.483 203 V N 3.473 123.155 119.914 -0.387 0.000 2.409 203 V HA 0.438 4.559 4.120 0.002 0.000 0.291 203 V C -1.995 174.007 176.094 -0.154 0.000 1.020 203 V CA -2.148 59.952 62.300 -0.334 0.000 0.848 203 V CB 1.433 32.956 31.823 -0.501 0.000 0.990 203 V HN -0.255 nan 8.190 nan 0.000 0.430 204 P HA 0.047 nan 4.420 nan 0.000 0.263 204 P C 0.620 177.878 177.300 -0.071 0.000 1.175 204 P CA -0.050 63.016 63.100 -0.058 0.000 0.761 204 P CB 0.570 32.245 31.700 -0.041 0.000 0.794 205 R N 3.583 124.050 120.500 -0.054 0.000 2.159 205 R HA -0.183 4.158 4.340 0.002 0.000 0.237 205 R C 1.185 177.454 176.300 -0.053 0.000 1.131 205 R CA 1.812 57.882 56.100 -0.050 0.000 0.982 205 R CB -0.796 29.483 30.300 -0.035 0.000 0.868 205 R HN 0.444 nan 8.270 nan 0.000 0.453 206 E N -0.198 119.972 120.200 -0.050 0.000 2.338 206 E HA -0.079 4.272 4.350 0.002 0.000 0.197 206 E C 1.228 177.789 176.600 -0.065 0.000 1.007 206 E CA 1.017 57.386 56.400 -0.051 0.000 0.849 206 E CB 0.020 29.695 29.700 -0.043 0.000 0.774 206 E HN 0.305 nan 8.360 nan 0.000 0.506 207 K N 0.154 120.507 120.400 -0.077 0.000 2.404 207 K HA 0.191 4.512 4.320 0.002 0.000 0.194 207 K C -0.076 176.454 176.600 -0.116 0.000 1.023 207 K CA 0.063 56.292 56.287 -0.097 0.000 1.094 207 K CB 0.417 32.858 32.500 -0.099 0.000 0.841 207 K HN 0.134 nan 8.250 nan 0.000 0.523 208 I N 2.436 122.944 120.570 -0.104 0.000 2.304 208 I HA 0.169 4.340 4.170 0.002 0.000 0.291 208 I C -0.400 175.669 176.117 -0.079 0.000 1.018 208 I CA -0.548 60.688 61.300 -0.105 0.000 1.260 208 I CB 0.843 38.791 38.000 -0.086 0.000 1.390 208 I HN -0.124 nan 8.210 nan 0.000 0.475 209 L N 6.426 127.600 121.223 -0.081 0.000 2.309 209 L HA 0.558 4.900 4.340 0.002 0.000 0.282 209 L C 0.225 177.062 176.870 -0.054 0.000 1.036 209 L CA -0.424 54.374 54.840 -0.069 0.000 0.806 209 L CB 1.827 43.838 42.059 -0.079 0.000 1.220 209 L HN 0.610 nan 8.230 nan 0.000 0.429 210 T N -1.346 113.177 114.554 -0.052 0.000 2.876 210 T HA 0.718 5.069 4.350 0.002 0.000 0.289 210 T C -0.437 174.219 174.700 -0.073 0.000 1.014 210 T CA -0.619 61.450 62.100 -0.050 0.000 0.986 210 T CB 2.412 71.259 68.868 -0.034 0.000 1.021 210 T HN 0.642 nan 8.240 nan 0.000 0.458 211 T N 1.165 115.659 114.554 -0.099 0.000 2.630 211 T HA 0.508 4.860 4.350 0.002 0.000 0.300 211 T C -1.158 173.402 174.700 -0.233 0.000 1.261 211 T CA -0.610 61.398 62.100 -0.154 0.000 1.060 211 T CB 0.756 69.531 68.868 -0.156 0.000 1.670 211 T HN 0.966 nan 8.240 nan 0.000 0.473 212 N N 0.054 118.510 118.700 -0.407 0.000 2.434 212 N HA 0.285 5.026 4.740 0.002 0.000 0.266 212 N C 1.319 176.471 175.510 -0.597 0.000 1.223 212 N CA 0.281 52.936 53.050 -0.659 0.000 0.972 212 N CB 0.054 37.759 38.487 -1.303 0.000 1.207 212 N HN 0.728 nan 8.380 nan 0.000 0.525 213 T N -3.451 110.799 114.554 -0.507 0.000 2.821 213 T HA -0.155 4.196 4.350 0.002 0.000 0.267 213 T C 1.392 176.046 174.700 -0.077 0.000 1.046 213 T CA 1.288 63.288 62.100 -0.168 0.000 1.139 213 T CB -0.748 68.133 68.868 0.021 0.000 0.871 213 T HN 0.795 nan 8.240 nan 0.000 0.454 214 W N 1.990 123.295 121.300 0.008 0.000 2.418 214 W HA 0.255 4.917 4.660 0.002 0.000 0.292 214 W C 2.162 178.686 176.519 0.008 0.000 1.213 214 W CA 0.534 57.882 57.345 0.006 0.000 1.283 214 W CB -0.763 28.699 29.460 0.003 0.000 1.119 214 W HN 0.094 nan 8.180 nan 0.000 0.542 215 S N 0.677 116.252 115.700 -0.209 0.000 2.382 215 S HA -0.256 4.215 4.470 0.002 0.000 0.228 215 S C 2.008 176.577 174.600 -0.052 0.000 1.027 215 S CA 1.625 59.769 58.200 -0.093 0.000 0.991 215 S CB -0.828 62.260 63.200 -0.186 0.000 0.823 215 S HN 0.433 nan 8.310 nan 0.000 0.469 216 S N 1.346 116.995 115.700 -0.084 0.000 2.356 216 S HA -0.148 4.323 4.470 0.002 0.000 0.223 216 S C 1.837 176.448 174.600 0.018 0.000 1.032 216 S CA 1.269 59.454 58.200 -0.024 0.000 1.005 216 S CB -0.329 62.845 63.200 -0.043 0.000 0.867 216 S HN 0.553 nan 8.310 nan 0.000 0.449 217 E N 0.294 120.509 120.200 0.026 0.000 2.085 217 E HA -0.168 4.183 4.350 0.002 0.000 0.194 217 E C 2.056 178.682 176.600 0.043 0.000 0.994 217 E CA 1.421 57.845 56.400 0.041 0.000 0.801 217 E CB -0.270 29.473 29.700 0.071 0.000 0.743 217 E HN 0.392 nan 8.360 nan 0.000 0.453 218 L N 0.681 121.939 121.223 0.057 0.000 2.056 218 L HA -0.111 4.231 4.340 0.002 0.000 0.207 218 L C 2.097 178.984 176.870 0.028 0.000 1.078 218 L CA 1.640 56.508 54.840 0.046 0.000 0.749 218 L CB -0.336 41.766 42.059 0.072 0.000 0.901 218 L HN -0.077 nan 8.230 nan 0.000 0.433 219 S N -0.301 115.420 115.700 0.034 0.000 2.383 219 S HA -0.227 4.245 4.470 0.002 0.000 0.229 219 S C 1.928 176.580 174.600 0.087 0.000 1.030 219 S CA 1.550 59.770 58.200 0.034 0.000 1.002 219 S CB -0.350 62.869 63.200 0.030 0.000 0.829 219 S HN 0.389 nan 8.310 nan 0.000 0.467 220 K N 1.962 122.435 120.400 0.122 0.000 2.002 220 K HA 0.052 4.373 4.320 0.002 0.000 0.209 220 K C 1.848 178.490 176.600 0.070 0.000 1.048 220 K CA 1.321 57.696 56.287 0.147 0.000 0.930 220 K CB -0.847 31.651 32.500 -0.003 0.000 0.714 220 K HN 0.324 nan 8.250 nan 0.000 0.438 221 L N 0.191 121.422 121.223 0.013 0.000 2.012 221 L HA -0.195 4.146 4.340 0.002 0.000 0.210 221 L C 2.534 179.347 176.870 -0.095 0.000 1.073 221 L CA 1.528 56.344 54.840 -0.040 0.000 0.748 221 L CB -0.822 41.205 42.059 -0.054 0.000 0.891 221 L HN 0.314 nan 8.230 nan 0.000 0.431 222 A N 0.037 122.814 122.820 -0.072 0.000 1.908 222 A HA -0.199 4.122 4.320 0.002 0.000 0.218 222 A C 2.563 180.171 177.584 0.039 0.000 1.181 222 A CA 1.869 53.871 52.037 -0.059 0.000 0.627 222 A CB -0.777 18.229 19.000 0.010 0.000 0.818 222 A HN 0.423 nan 8.150 nan 0.000 0.445 223 A N 0.264 123.090 122.820 0.011 0.000 1.873 223 A HA -0.258 4.063 4.320 0.002 0.000 0.218 223 A C 1.952 179.546 177.584 0.017 0.000 1.193 223 A CA 2.143 54.182 52.037 0.003 0.000 0.629 223 A CB -0.753 18.280 19.000 0.056 0.000 0.826 223 A HN 0.537 nan 8.150 nan 0.000 0.447 224 N N 0.138 118.845 118.700 0.011 0.000 2.166 224 N HA -0.067 4.674 4.740 0.002 0.000 0.186 224 N C 1.828 177.128 175.510 -0.350 0.000 1.019 224 N CA 1.526 54.526 53.050 -0.083 0.000 0.856 224 N CB -0.564 37.974 38.487 0.086 0.000 0.993 224 N HN 0.477 nan 8.380 nan 0.000 0.426 225 A N 0.014 122.670 122.820 -0.273 0.000 1.902 225 A HA -0.101 4.220 4.320 0.002 0.000 0.217 225 A C 2.030 179.537 177.584 -0.129 0.000 1.181 225 A CA 1.039 52.850 52.037 -0.378 0.000 0.623 225 A CB -0.928 17.483 19.000 -0.982 0.000 0.818 225 A HN 0.206 nan 8.150 nan 0.000 0.443 226 F N -0.018 119.850 119.950 -0.136 0.000 2.102 226 F HA -0.118 4.410 4.527 0.003 0.000 0.298 226 F C 2.168 177.921 175.800 -0.078 0.000 1.105 226 F CA 1.527 59.542 58.000 0.025 0.000 1.239 226 F CB -0.460 38.545 39.000 0.008 0.000 0.991 226 F HN 0.097 nan 8.300 nan 0.000 0.474 227 L N -0.644 120.554 121.223 -0.041 0.000 1.994 227 L HA -0.239 4.102 4.340 0.002 0.000 0.208 227 L C 2.725 179.472 176.870 -0.206 0.000 1.071 227 L CA 1.350 56.096 54.840 -0.157 0.000 0.745 227 L CB -1.155 40.754 42.059 -0.250 0.000 0.892 227 L HN 0.124 nan 8.230 nan 0.000 0.431 228 A N -0.712 121.650 122.820 -0.763 0.000 1.933 228 A HA -0.288 4.033 4.320 0.002 0.000 0.218 228 A C 2.272 179.725 177.584 -0.217 0.000 1.175 228 A CA 1.874 53.394 52.037 -0.862 0.000 0.628 228 A CB -0.610 17.619 19.000 -1.285 0.000 0.814 228 A HN 0.518 nan 8.150 nan 0.000 0.444 229 Q N -0.482 119.265 119.800 -0.088 0.000 2.096 229 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 229 Q C 2.279 178.306 176.000 0.045 0.000 0.982 229 Q CA 1.646 57.459 55.803 0.016 0.000 0.850 229 Q CB -0.107 28.642 28.738 0.018 0.000 0.901 229 Q HN 0.683 nan 8.270 nan 0.000 0.422 230 R N -0.163 120.386 120.500 0.082 0.000 2.096 230 R HA -0.118 4.223 4.340 0.002 0.000 0.235 230 R C 2.285 178.669 176.300 0.141 0.000 1.127 230 R CA 1.540 57.718 56.100 0.131 0.000 0.968 230 R CB -0.252 30.171 30.300 0.206 0.000 0.861 230 R HN 0.362 nan 8.270 nan 0.000 0.440 231 I N -0.087 120.586 120.570 0.170 0.000 2.202 231 I HA -0.238 3.934 4.170 0.002 0.000 0.242 231 I C 2.212 178.435 176.117 0.176 0.000 1.091 231 I CA 1.154 62.561 61.300 0.178 0.000 1.368 231 I CB -0.232 37.928 38.000 0.268 0.000 1.058 231 I HN 0.053 nan 8.210 nan 0.000 0.410 232 S N 0.285 116.113 115.700 0.213 0.000 2.368 232 S HA -0.158 4.313 4.470 0.002 0.000 0.225 232 S C 2.240 176.889 174.600 0.081 0.000 1.030 232 S CA 1.612 59.908 58.200 0.160 0.000 0.999 232 S CB -0.170 63.139 63.200 0.181 0.000 0.844 232 S HN 0.366 nan 8.310 nan 0.000 0.459 233 S N 1.278 117.012 115.700 0.057 0.000 2.356 233 S HA -0.060 4.412 4.470 0.002 0.000 0.223 233 S C 1.816 176.440 174.600 0.041 0.000 1.032 233 S CA 1.056 59.273 58.200 0.028 0.000 1.005 233 S CB -0.334 62.876 63.200 0.016 0.000 0.867 233 S HN 0.390 nan 8.310 nan 0.000 0.449 234 I N 2.468 123.071 120.570 0.056 0.000 2.439 234 I HA -0.067 4.104 4.170 0.002 0.000 0.251 234 I C 1.617 177.759 176.117 0.042 0.000 1.139 234 I CA 1.009 62.338 61.300 0.047 0.000 1.438 234 I CB -0.362 37.667 38.000 0.049 0.000 1.085 234 I HN 0.103 nan 8.210 nan 0.000 0.427 235 N N 0.100 118.829 118.700 0.049 0.000 2.188 235 N HA -0.153 4.588 4.740 0.002 0.000 0.184 235 N C 2.136 177.681 175.510 0.058 0.000 1.018 235 N CA 1.545 54.618 53.050 0.038 0.000 0.858 235 N CB -0.458 38.048 38.487 0.032 0.000 0.989 235 N HN 0.531 nan 8.380 nan 0.000 0.426 236 S N 0.681 116.422 115.700 0.069 0.000 2.382 236 S HA -0.046 4.426 4.470 0.002 0.000 0.228 236 S C 1.904 176.542 174.600 0.062 0.000 1.027 236 S CA 0.592 58.840 58.200 0.080 0.000 0.991 236 S CB -0.276 62.951 63.200 0.044 0.000 0.823 236 S HN 0.096 nan 8.310 nan 0.000 0.469 237 I N 3.261 123.857 120.570 0.044 0.000 2.315 237 I HA -0.095 4.077 4.170 0.002 0.000 0.248 237 I C 3.015 179.156 176.117 0.039 0.000 1.117 237 I CA 1.449 62.770 61.300 0.036 0.000 1.404 237 I CB -1.939 36.078 38.000 0.028 0.000 1.071 237 I HN 0.624 nan 8.210 nan 0.000 0.419 238 S N 1.979 117.703 115.700 0.040 0.000 2.374 238 S HA -0.221 4.251 4.470 0.002 0.000 0.227 238 S C 2.315 176.944 174.600 0.049 0.000 1.037 238 S CA 1.401 59.624 58.200 0.038 0.000 1.024 238 S CB -0.686 62.530 63.200 0.027 0.000 0.861 238 S HN 0.399 nan 8.310 nan 0.000 0.456 239 A N 2.015 124.875 122.820 0.067 0.000 1.883 239 A HA 0.045 4.367 4.320 0.002 0.000 0.217 239 A C 2.411 180.039 177.584 0.073 0.000 1.186 239 A CA 1.682 53.773 52.037 0.089 0.000 0.624 239 A CB -1.050 18.056 19.000 0.177 0.000 0.822 239 A HN 0.559 nan 8.150 nan 0.000 0.444 240 L N -0.831 120.429 121.223 0.061 0.000 2.042 240 L HA -0.273 4.068 4.340 0.002 0.000 0.210 240 L C 2.774 179.666 176.870 0.036 0.000 1.076 240 L CA 1.490 56.356 54.840 0.043 0.000 0.749 240 L CB -0.526 41.552 42.059 0.032 0.000 0.893 240 L HN 0.539 nan 8.230 nan 0.000 0.432 241 C N -0.247 119.074 119.300 0.036 0.000 2.432 241 C HA -0.170 4.291 4.460 0.002 0.000 0.277 241 C C 2.598 177.609 174.990 0.035 0.000 1.249 241 C CA 0.780 59.817 59.018 0.031 0.000 1.725 241 C CB -0.815 26.942 27.740 0.028 0.000 2.028 241 C HN 0.525 nan 8.230 nan 0.000 0.477 242 E N 0.826 121.052 120.200 0.043 0.000 2.118 242 E HA -0.195 4.157 4.350 0.002 0.000 0.195 242 E C 2.208 178.834 176.600 0.042 0.000 0.992 242 E CA 1.516 57.944 56.400 0.047 0.000 0.804 242 E CB -0.222 29.511 29.700 0.055 0.000 0.741 242 E HN 0.703 nan 8.360 nan 0.000 0.458 243 A N 0.552 123.396 122.820 0.041 0.000 2.123 243 A HA -0.061 4.261 4.320 0.002 0.000 0.214 243 A C 2.149 179.751 177.584 0.029 0.000 1.152 243 A CA 1.449 53.508 52.037 0.036 0.000 0.728 243 A CB -0.189 18.833 19.000 0.038 0.000 0.814 243 A HN 0.339 nan 8.150 nan 0.000 0.464 244 T N -5.980 108.590 114.554 0.027 0.000 3.010 244 T HA 0.425 4.776 4.350 0.002 0.000 0.257 244 T C 1.301 176.013 174.700 0.020 0.000 1.020 244 T CA 1.070 63.183 62.100 0.021 0.000 0.938 244 T CB 0.321 69.200 68.868 0.019 0.000 1.049 244 T HN 1.578 nan 8.240 nan 0.000 0.522 245 G N 1.428 110.242 108.800 0.023 0.000 2.143 245 G HA2 -0.016 3.946 3.960 0.002 0.000 0.248 245 G HA3 -0.016 3.946 3.960 0.002 0.000 0.248 245 G C 0.326 175.236 174.900 0.016 0.000 0.991 245 G CA 0.017 45.129 45.100 0.021 0.000 0.689 245 G HN 1.169 nan 8.290 nan 0.000 0.522 246 A N -0.676 122.154 122.820 0.017 0.000 2.257 246 A HA 0.655 4.977 4.320 0.002 0.000 0.289 246 A C 0.072 177.664 177.584 0.012 0.000 1.095 246 A CA 0.178 52.223 52.037 0.013 0.000 0.836 246 A CB 0.758 19.766 19.000 0.013 0.000 1.111 246 A HN 0.339 nan 8.150 nan 0.000 0.497 247 D N 0.410 120.814 120.400 0.006 0.000 2.408 247 D HA 0.244 4.885 4.640 0.002 0.000 0.243 247 D C 0.730 177.033 176.300 0.004 0.000 1.075 247 D CA -0.372 53.629 54.000 0.001 0.000 0.832 247 D CB 1.952 42.744 40.800 -0.013 0.000 1.162 247 D HN 0.143 nan 8.370 nan 0.000 0.515 248 V N 4.609 124.529 119.914 0.009 0.000 2.490 248 V HA -0.155 3.967 4.120 0.002 0.000 0.250 248 V C 1.862 177.961 176.094 0.008 0.000 1.061 248 V CA 1.663 63.971 62.300 0.012 0.000 1.064 248 V CB -0.112 31.721 31.823 0.017 0.000 0.670 248 V HN 0.511 nan 8.190 nan 0.000 0.461 249 E N -0.012 120.188 120.200 -0.000 0.000 2.106 249 E HA -0.211 4.141 4.350 0.002 0.000 0.192 249 E C 2.145 178.745 176.600 -0.000 0.000 0.984 249 E CA 1.580 57.978 56.400 -0.003 0.000 0.806 249 E CB -0.121 29.571 29.700 -0.013 0.000 0.750 249 E HN 0.761 nan 8.360 nan 0.000 0.458 250 E N 0.264 120.463 120.200 -0.003 0.000 2.076 250 E HA -0.074 4.278 4.350 0.002 0.000 0.190 250 E C 2.273 178.877 176.600 0.006 0.000 0.979 250 E CA 0.663 57.063 56.400 -0.000 0.000 0.807 250 E CB 0.089 29.787 29.700 -0.004 0.000 0.761 250 E HN 0.002 nan 8.360 nan 0.000 0.454 251 V N 1.767 121.686 119.914 0.008 0.000 2.287 251 V HA -0.302 3.820 4.120 0.002 0.000 0.248 251 V C 2.406 178.510 176.094 0.016 0.000 1.053 251 V CA 1.939 64.246 62.300 0.012 0.000 1.027 251 V CB -0.767 31.064 31.823 0.014 0.000 0.646 251 V HN 0.315 nan 8.190 nan 0.000 0.447 252 A N -0.387 122.443 122.820 0.017 0.000 1.908 252 A HA -0.263 4.059 4.320 0.002 0.000 0.218 252 A C 2.399 179.997 177.584 0.023 0.000 1.181 252 A CA 2.675 54.725 52.037 0.023 0.000 0.627 252 A CB -1.018 17.994 19.000 0.021 0.000 0.818 252 A HN 0.515 nan 8.150 nan 0.000 0.445 253 T N 0.149 114.713 114.554 0.017 0.000 2.708 253 T HA -0.010 4.341 4.350 0.002 0.000 0.266 253 T C 2.257 176.967 174.700 0.017 0.000 1.037 253 T CA 1.676 63.786 62.100 0.016 0.000 1.146 253 T CB -0.488 68.387 68.868 0.011 0.000 0.865 253 T HN 0.616 nan 8.240 nan 0.000 0.435 254 A N 1.090 123.919 122.820 0.015 0.000 1.877 254 A HA -0.031 4.290 4.320 0.002 0.000 0.216 254 A C 2.298 179.893 177.584 0.017 0.000 1.186 254 A CA 1.281 53.327 52.037 0.014 0.000 0.620 254 A CB -0.823 18.184 19.000 0.012 0.000 0.822 254 A HN 0.519 nan 8.150 nan 0.000 0.443 255 I N -0.335 120.247 120.570 0.020 0.000 2.179 255 I HA -0.216 3.956 4.170 0.002 0.000 0.242 255 I C 2.607 178.741 176.117 0.028 0.000 1.088 255 I CA 1.286 62.600 61.300 0.024 0.000 1.357 255 I CB -0.550 37.467 38.000 0.028 0.000 1.051 255 I HN 0.407 nan 8.210 nan 0.000 0.409 256 G N 0.045 108.864 108.800 0.031 0.000 2.534 256 G HA2 -0.143 3.819 3.960 0.002 0.000 0.217 256 G HA3 -0.143 3.819 3.960 0.002 0.000 0.217 256 G C 1.643 176.560 174.900 0.028 0.000 1.128 256 G CA 0.122 45.242 45.100 0.035 0.000 0.784 256 G HN 0.260 nan 8.290 nan 0.000 0.542 257 M N 0.468 120.081 119.600 0.023 0.000 2.562 257 M HA 0.068 4.550 4.480 0.002 0.000 0.257 257 M C 0.496 176.806 176.300 0.017 0.000 1.099 257 M CA 0.195 55.506 55.300 0.018 0.000 1.099 257 M CB 0.208 32.817 32.600 0.015 0.000 1.427 257 M HN -0.008 nan 8.290 nan 0.000 0.489 258 D N 1.388 121.799 120.400 0.019 0.000 2.346 258 D HA -0.002 4.639 4.640 0.002 0.000 0.260 258 D C 0.652 176.963 176.300 0.019 0.000 1.252 258 D CA 0.418 54.429 54.000 0.018 0.000 0.895 258 D CB 0.839 41.651 40.800 0.020 0.000 1.097 258 D HN 0.309 nan 8.370 nan 0.000 0.489 259 Q N 2.778 122.587 119.800 0.015 0.000 2.364 259 Q HA -0.103 4.239 4.340 0.002 0.000 0.207 259 Q C 1.560 177.567 176.000 0.013 0.000 0.970 259 Q CA 0.781 56.591 55.803 0.013 0.000 0.888 259 Q CB 0.346 29.089 28.738 0.008 0.000 0.951 259 Q HN 0.453 nan 8.270 nan 0.000 0.469 260 R N -0.079 120.430 120.500 0.016 0.000 2.119 260 R HA 0.000 4.342 4.340 0.002 0.000 0.222 260 R C 1.951 178.269 176.300 0.029 0.000 1.088 260 R CA 0.881 56.992 56.100 0.019 0.000 0.984 260 R CB 0.025 30.336 30.300 0.019 0.000 0.884 260 R HN 0.245 nan 8.270 nan 0.000 0.447 261 I N -0.167 120.423 120.570 0.033 0.000 2.339 261 I HA 0.079 4.250 4.170 0.002 0.000 0.245 261 I C 1.052 177.197 176.117 0.046 0.000 1.096 261 I CA 0.681 62.007 61.300 0.044 0.000 1.408 261 I CB -0.335 37.691 38.000 0.042 0.000 1.092 261 I HN 0.293 nan 8.210 nan 0.000 0.423 262 G N 2.124 110.947 108.800 0.037 0.000 2.730 262 G HA2 -0.240 3.721 3.960 0.002 0.000 0.686 262 G HA3 -0.240 3.721 3.960 0.002 0.000 0.686 262 G C -0.112 174.818 174.900 0.050 0.000 1.343 262 G CA 0.024 45.146 45.100 0.037 0.000 0.826 262 G HN 0.484 nan 8.290 nan 0.000 0.582 263 N N -0.954 117.777 118.700 0.052 0.000 2.187 263 N HA 0.169 4.911 4.740 0.002 0.000 0.212 263 N C 0.310 175.873 175.510 0.088 0.000 1.152 263 N CA 0.052 53.138 53.050 0.061 0.000 0.872 263 N CB 0.551 39.065 38.487 0.045 0.000 1.025 263 N HN 0.517 nan 8.380 nan 0.000 0.514 264 K N 0.237 120.706 120.400 0.114 0.000 2.095 264 K HA 0.278 4.600 4.320 0.002 0.000 0.252 264 K C -0.216 176.572 176.600 0.313 0.000 0.977 264 K CA -0.830 55.573 56.287 0.193 0.000 0.900 264 K CB 0.266 32.867 32.500 0.168 0.000 1.060 264 K HN 0.016 nan 8.250 nan 0.000 0.449 265 F N 0.064 120.044 119.950 0.049 0.000 3.093 265 F HA -0.219 4.309 4.527 0.003 0.000 0.287 265 F C 0.257 176.092 175.800 0.058 0.000 0.882 265 F CA 0.381 58.419 58.000 0.064 0.000 1.063 265 F CB -1.514 37.531 39.000 0.075 0.000 1.097 265 F HN 0.405 nan 8.300 nan 0.000 0.604 266 L N -0.692 120.604 121.223 0.121 0.000 3.141 266 L HA 0.136 4.478 4.340 0.002 0.000 0.267 266 L C 0.379 177.262 176.870 0.022 0.000 1.281 266 L CA -0.131 54.751 54.840 0.071 0.000 1.037 266 L CB 0.283 42.385 42.059 0.072 0.000 1.407 266 L HN -0.177 nan 8.230 nan 0.000 0.566 267 K N 1.021 121.408 120.400 -0.022 0.000 2.268 267 K HA 0.644 4.965 4.320 0.002 0.000 0.276 267 K C 0.442 177.018 176.600 -0.040 0.000 1.080 267 K CA -0.399 55.865 56.287 -0.039 0.000 0.910 267 K CB 1.459 33.916 32.500 -0.071 0.000 1.163 267 K HN 0.315 nan 8.250 nan 0.000 0.465 268 A N 2.291 125.099 122.820 -0.020 0.000 2.445 268 A HA 0.547 4.868 4.320 0.002 0.000 0.242 268 A C 0.525 178.078 177.584 -0.051 0.000 1.075 268 A CA 0.138 52.163 52.037 -0.021 0.000 0.777 268 A CB 0.081 19.076 19.000 -0.008 0.000 1.013 268 A HN 1.007 nan 8.150 nan 0.000 0.493 269 S N -0.033 115.622 115.700 -0.074 0.000 2.643 269 S HA 0.366 4.837 4.470 0.002 0.000 0.270 269 S C 0.481 174.952 174.600 -0.215 0.000 1.166 269 S CA 0.095 58.215 58.200 -0.133 0.000 0.815 269 S CB 0.822 63.961 63.200 -0.102 0.000 1.139 269 S HN 1.754 nan 8.310 nan 0.000 0.472 270 V N 0.702 120.403 119.914 -0.356 0.000 2.660 270 V HA 0.339 4.461 4.120 0.002 0.000 0.257 270 V C 0.964 176.902 176.094 -0.260 0.000 1.088 270 V CA 2.511 64.527 62.300 -0.473 0.000 1.106 270 V CB -0.564 30.858 31.823 -0.668 0.000 0.686 270 V HN 1.941 nan 8.190 nan 0.000 0.481 271 G N -0.934 107.754 108.800 -0.187 0.000 2.329 271 G HA2 0.223 4.184 3.960 0.002 0.000 0.308 271 G HA3 0.223 4.184 3.960 0.002 0.000 0.308 271 G C -0.774 174.065 174.900 -0.101 0.000 1.587 271 G CA -0.470 44.511 45.100 -0.198 0.000 0.978 271 G HN 0.880 nan 8.290 nan 0.000 0.685 272 F N 0.889 120.848 119.950 0.016 0.000 2.484 272 F HA 0.756 5.285 4.527 0.003 0.000 0.360 272 F C 0.735 176.570 175.800 0.059 0.000 1.101 272 F CA -0.310 57.740 58.000 0.084 0.000 1.251 272 F CB 0.846 39.987 39.000 0.234 0.000 1.132 272 F HN 0.761 nan 8.300 nan 0.000 0.570 273 G N 0.384 109.382 108.800 0.330 0.000 3.212 273 G HA2 0.703 4.664 3.960 0.002 0.000 0.188 273 G HA3 0.703 4.664 3.960 0.002 0.000 0.188 273 G C -0.307 174.555 174.900 -0.063 0.000 1.254 273 G CA -0.740 44.464 45.100 0.172 0.000 0.957 273 G HN 1.677 nan 8.290 nan 0.000 0.596 274 G N -1.814 106.607 108.800 -0.632 0.000 2.663 274 G HA2 0.253 4.215 3.960 0.002 0.000 0.686 274 G HA3 0.253 4.215 3.960 0.002 0.000 0.686 274 G C 0.908 175.405 174.900 -0.671 0.000 1.246 274 G CA 0.612 44.820 45.100 -1.486 0.000 0.795 274 G HN 1.834 nan 8.290 nan 0.000 0.627 275 S N -1.483 113.840 115.700 -0.628 0.000 2.474 275 S HA -0.060 4.412 4.470 0.002 0.000 0.235 275 S C 1.966 176.455 174.600 -0.184 0.000 0.997 275 S CA 2.258 60.270 58.200 -0.313 0.000 0.949 275 S CB -0.153 62.884 63.200 -0.272 0.000 0.766 275 S HN 1.195 nan 8.310 nan 0.000 0.517 276 C N -0.401 118.775 119.300 -0.207 0.000 2.628 276 C HA 0.461 4.923 4.460 0.002 0.000 0.393 276 C C 2.142 177.188 174.990 0.094 0.000 1.328 276 C CA -0.534 58.443 59.018 -0.068 0.000 2.079 276 C CB -1.209 26.483 27.740 -0.079 0.000 2.663 276 C HN 0.453 nan 8.230 nan 0.000 0.557 277 F N 2.088 121.995 119.950 -0.071 0.000 2.069 277 F HA -0.189 4.339 4.527 0.002 0.000 0.298 277 F C 2.668 178.470 175.800 0.004 0.000 1.113 277 F CA 1.791 59.723 58.000 -0.114 0.000 1.214 277 F CB -1.428 37.344 39.000 -0.378 0.000 0.978 277 F HN 0.343 nan 8.300 nan 0.000 0.474 278 Q N 0.842 120.862 119.800 0.366 0.000 2.061 278 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 278 Q C 2.212 178.301 176.000 0.149 0.000 0.984 278 Q CA 2.440 58.417 55.803 0.290 0.000 0.846 278 Q CB -0.162 28.717 28.738 0.235 0.000 0.902 278 Q HN 0.568 nan 8.270 nan 0.000 0.421 279 K N -0.773 119.690 120.400 0.104 0.000 2.148 279 K HA -0.133 4.188 4.320 0.002 0.000 0.204 279 K C 1.205 177.833 176.600 0.046 0.000 1.050 279 K CA 1.592 57.913 56.287 0.056 0.000 0.942 279 K CB -0.010 32.507 32.500 0.030 0.000 0.724 279 K HN 0.114 nan 8.250 nan 0.000 0.446 280 D N 1.222 121.656 120.400 0.058 0.000 2.123 280 D HA -0.080 4.562 4.640 0.002 0.000 0.200 280 D C 2.131 178.431 176.300 -0.000 0.000 0.976 280 D CA 0.905 54.923 54.000 0.030 0.000 0.831 280 D CB -0.159 40.669 40.800 0.047 0.000 0.974 280 D HN 0.048 nan 8.370 nan 0.000 0.469 281 V N 1.128 121.046 119.914 0.008 0.000 2.343 281 V HA -0.195 3.926 4.120 0.002 0.000 0.247 281 V C 2.600 178.721 176.094 0.045 0.000 1.051 281 V CA 1.094 63.388 62.300 -0.010 0.000 1.036 281 V CB -0.419 31.430 31.823 0.043 0.000 0.654 281 V HN 0.203 nan 8.190 nan 0.000 0.451 282 L N 0.281 121.547 121.223 0.071 0.000 2.083 282 L HA -0.183 4.158 4.340 0.002 0.000 0.209 282 L C 2.566 179.489 176.870 0.087 0.000 1.083 282 L CA 1.616 56.505 54.840 0.082 0.000 0.752 282 L CB -0.759 41.338 42.059 0.063 0.000 0.899 282 L HN 0.425 nan 8.230 nan 0.000 0.433 283 N N 0.910 119.643 118.700 0.055 0.000 2.036 283 N HA -0.240 4.501 4.740 0.002 0.000 0.195 283 N C 1.871 177.437 175.510 0.094 0.000 1.037 283 N CA 1.685 54.775 53.050 0.066 0.000 0.855 283 N CB -0.259 38.245 38.487 0.029 0.000 1.033 283 N HN 0.164 nan 8.380 nan 0.000 0.423 284 L N 0.746 121.986 121.223 0.028 0.000 2.012 284 L HA -0.091 4.250 4.340 0.002 0.000 0.210 284 L C 2.375 179.279 176.870 0.057 0.000 1.073 284 L CA 1.286 56.120 54.840 -0.010 0.000 0.748 284 L CB -0.770 41.191 42.059 -0.164 0.000 0.891 284 L HN 0.009 nan 8.230 nan 0.000 0.431 285 V N -1.094 118.882 119.914 0.102 0.000 2.332 285 V HA -0.351 3.771 4.120 0.002 0.000 0.248 285 V C 2.267 178.444 176.094 0.139 0.000 1.055 285 V CA 2.162 64.551 62.300 0.148 0.000 1.038 285 V CB -0.956 30.964 31.823 0.162 0.000 0.651 285 V HN 0.608 nan 8.190 nan 0.000 0.450 286 Y N 0.398 120.718 120.300 0.033 0.000 2.145 286 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 286 Y C 2.267 178.178 175.900 0.018 0.000 1.145 286 Y CA 1.890 60.002 58.100 0.021 0.000 1.148 286 Y CB -0.316 38.148 38.460 0.007 0.000 0.981 286 Y HN 0.223 nan 8.280 nan 0.000 0.507 287 L N -0.161 121.106 121.223 0.074 0.000 2.043 287 L HA -0.277 4.065 4.340 0.002 0.000 0.212 287 L C 2.351 179.190 176.870 -0.051 0.000 1.075 287 L CA 2.139 56.976 54.840 -0.006 0.000 0.752 287 L CB -1.300 40.787 42.059 0.047 0.000 0.891 287 L HN 0.430 nan 8.230 nan 0.000 0.432 288 C N -0.132 119.166 119.300 -0.004 0.000 2.413 288 C HA -0.120 4.341 4.460 0.002 0.000 0.276 288 C C 2.649 177.618 174.990 -0.035 0.000 1.236 288 C CA 0.809 59.834 59.018 0.012 0.000 1.735 288 C CB -1.031 26.757 27.740 0.080 0.000 2.031 288 C HN 0.590 nan 8.230 nan 0.000 0.474 289 E N 1.053 121.208 120.200 -0.076 0.000 2.085 289 E HA -0.159 4.192 4.350 0.002 0.000 0.194 289 E C 2.363 178.867 176.600 -0.159 0.000 0.994 289 E CA 1.576 57.910 56.400 -0.111 0.000 0.801 289 E CB -0.664 28.955 29.700 -0.135 0.000 0.743 289 E HN 0.685 nan 8.360 nan 0.000 0.453 290 A N 0.919 123.592 122.820 -0.245 0.000 1.972 290 A HA -0.087 4.234 4.320 0.002 0.000 0.219 290 A C 2.152 179.669 177.584 -0.112 0.000 1.169 290 A CA 0.858 52.768 52.037 -0.213 0.000 0.635 290 A CB -0.437 18.402 19.000 -0.268 0.000 0.810 290 A HN 0.178 nan 8.150 nan 0.000 0.446 291 L N -0.782 120.393 121.223 -0.081 0.000 2.629 291 L HA 0.096 4.438 4.340 0.002 0.000 0.230 291 L C 0.621 177.470 176.870 -0.036 0.000 1.151 291 L CA 0.037 54.848 54.840 -0.048 0.000 0.924 291 L CB -0.380 41.661 42.059 -0.029 0.000 1.137 291 L HN 0.484 nan 8.230 nan 0.000 0.457 292 N N 1.240 119.915 118.700 -0.042 0.000 2.758 292 N HA -0.211 4.531 4.740 0.002 0.000 0.248 292 N C -0.620 174.882 175.510 -0.013 0.000 1.076 292 N CA 0.640 53.673 53.050 -0.028 0.000 0.696 292 N CB -1.241 37.230 38.487 -0.026 0.000 0.979 292 N HN 0.336 nan 8.380 nan 0.000 0.550 293 L N 0.328 121.548 121.223 -0.005 0.000 2.679 293 L HA 0.347 4.689 4.340 0.002 0.000 0.238 293 L C -1.236 175.651 176.870 0.028 0.000 1.330 293 L CA -1.388 53.461 54.840 0.015 0.000 0.935 293 L CB 1.116 43.194 42.059 0.032 0.000 1.243 293 L HN -0.008 nan 8.230 nan 0.000 0.484 294 P HA -0.127 nan 4.420 nan 0.000 0.221 294 P C 0.891 178.214 177.300 0.039 0.000 1.150 294 P CA 1.156 64.271 63.100 0.025 0.000 0.800 294 P CB 0.593 32.300 31.700 0.011 0.000 0.787 295 E N 0.021 120.238 120.200 0.029 0.000 2.077 295 E HA -0.106 4.246 4.350 0.002 0.000 0.193 295 E C 2.153 178.788 176.600 0.058 0.000 0.989 295 E CA 0.994 57.411 56.400 0.028 0.000 0.800 295 E CB -1.209 28.491 29.700 0.000 0.000 0.746 295 E HN 0.040 nan 8.360 nan 0.000 0.452 296 V N 0.965 120.923 119.914 0.073 0.000 2.427 296 V HA -0.239 3.883 4.120 0.002 0.000 0.248 296 V C 2.200 178.451 176.094 0.263 0.000 1.051 296 V CA 1.680 64.071 62.300 0.151 0.000 1.048 296 V CB -0.827 31.098 31.823 0.170 0.000 0.666 296 V HN 0.349 nan 8.190 nan 0.000 0.456 297 A N 1.581 124.512 122.820 0.184 0.000 1.877 297 A HA -0.250 4.072 4.320 0.002 0.000 0.216 297 A C 2.380 180.061 177.584 0.162 0.000 1.186 297 A CA 2.136 54.282 52.037 0.182 0.000 0.620 297 A CB -0.520 18.542 19.000 0.103 0.000 0.822 297 A HN 0.697 nan 8.150 nan 0.000 0.443 298 R N -2.380 118.184 120.500 0.107 0.000 2.148 298 R HA -0.109 4.232 4.340 0.002 0.000 0.223 298 R C 2.054 178.374 176.300 0.033 0.000 1.088 298 R CA 1.482 57.620 56.100 0.064 0.000 0.985 298 R CB -0.787 29.535 30.300 0.036 0.000 0.880 298 R HN 0.475 nan 8.270 nan 0.000 0.451 299 Y N 0.968 121.207 120.300 -0.101 0.000 2.053 299 Y HA -0.248 4.303 4.550 0.003 0.000 0.277 299 Y C 1.534 177.238 175.900 -0.327 0.000 1.159 299 Y CA 1.883 59.816 58.100 -0.277 0.000 1.125 299 Y CB -0.371 37.836 38.460 -0.422 0.000 0.969 299 Y HN 0.058 nan 8.280 nan 0.000 0.492 300 W N -0.160 121.170 121.300 0.050 0.000 2.467 300 W HA -0.086 4.575 4.660 0.002 0.000 0.275 300 W C 2.537 179.024 176.519 -0.053 0.000 1.239 300 W CA 0.916 58.239 57.345 -0.037 0.000 1.266 300 W CB -0.540 28.950 29.460 0.051 0.000 1.112 300 W HN 0.105 nan 8.180 nan 0.000 0.576 301 Q N 0.626 120.520 119.800 0.157 0.000 2.152 301 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 301 Q C 2.091 178.110 176.000 0.032 0.000 0.985 301 Q CA 1.684 57.545 55.803 0.096 0.000 0.863 301 Q CB -0.491 28.289 28.738 0.070 0.000 0.904 301 Q HN 0.155 nan 8.270 nan 0.000 0.422 302 Q N -0.703 119.063 119.800 -0.056 0.000 2.234 302 Q HA -0.103 4.238 4.340 0.002 0.000 0.206 302 Q C 2.091 178.060 176.000 -0.051 0.000 0.980 302 Q CA 1.326 57.070 55.803 -0.098 0.000 0.869 302 Q CB -0.279 28.329 28.738 -0.216 0.000 0.912 302 Q HN 0.362 nan 8.270 nan 0.000 0.436 303 V N 0.941 120.850 119.914 -0.008 0.000 2.343 303 V HA -0.244 3.877 4.120 0.002 0.000 0.247 303 V C 2.211 178.415 176.094 0.183 0.000 1.051 303 V CA 1.256 63.617 62.300 0.102 0.000 1.036 303 V CB -0.449 31.479 31.823 0.175 0.000 0.654 303 V HN 0.253 nan 8.190 nan 0.000 0.451 304 I N 0.134 120.798 120.570 0.157 0.000 2.286 304 I HA -0.120 4.052 4.170 0.002 0.000 0.245 304 I C 2.241 178.368 176.117 0.016 0.000 1.104 304 I CA 1.339 62.706 61.300 0.111 0.000 1.397 304 I CB -1.381 36.685 38.000 0.110 0.000 1.072 304 I HN 0.313 nan 8.210 nan 0.000 0.417 305 D N 0.379 120.791 120.400 0.020 0.000 2.144 305 D HA -0.211 4.430 4.640 0.002 0.000 0.199 305 D C 2.100 178.413 176.300 0.021 0.000 0.984 305 D CA 1.089 55.093 54.000 0.006 0.000 0.834 305 D CB -0.231 40.563 40.800 -0.011 0.000 0.955 305 D HN 0.176 nan 8.370 nan 0.000 0.465 306 M N 0.866 120.479 119.600 0.021 0.000 2.132 306 M HA -0.102 4.379 4.480 0.002 0.000 0.263 306 M C 1.519 177.850 176.300 0.052 0.000 1.065 306 M CA 1.390 56.732 55.300 0.070 0.000 1.122 306 M CB -0.610 32.017 32.600 0.046 0.000 1.365 306 M HN -0.161 nan 8.290 nan 0.000 0.411 307 N N 0.428 119.087 118.700 -0.070 0.000 2.120 307 N HA -0.168 4.573 4.740 0.002 0.000 0.188 307 N C 1.158 176.529 175.510 -0.232 0.000 1.024 307 N CA 1.822 54.705 53.050 -0.279 0.000 0.852 307 N CB -0.250 37.795 38.487 -0.737 0.000 1.003 307 N HN 0.412 nan 8.380 nan 0.000 0.424 308 D N -1.037 119.276 120.400 -0.144 0.000 2.144 308 D HA -0.168 4.474 4.640 0.002 0.000 0.200 308 D C 1.595 177.901 176.300 0.011 0.000 0.978 308 D CA 0.730 54.677 54.000 -0.089 0.000 0.833 308 D CB -0.487 40.288 40.800 -0.041 0.000 0.961 308 D HN 0.408 nan 8.370 nan 0.000 0.470 309 Y N 1.619 121.876 120.300 -0.073 0.000 2.181 309 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 309 Y C 2.408 178.276 175.900 -0.052 0.000 1.146 309 Y CA 1.788 59.855 58.100 -0.055 0.000 1.164 309 Y CB -0.376 38.055 38.460 -0.048 0.000 0.982 309 Y HN -0.140 nan 8.280 nan 0.000 0.515 310 Q N 0.616 120.286 119.800 -0.217 0.000 2.096 310 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 310 Q C 2.262 178.134 176.000 -0.213 0.000 0.982 310 Q CA 2.100 57.731 55.803 -0.287 0.000 0.850 310 Q CB -0.183 28.464 28.738 -0.151 0.000 0.901 310 Q HN 0.503 nan 8.270 nan 0.000 0.422 311 R N -0.727 119.689 120.500 -0.140 0.000 2.066 311 R HA -0.053 4.289 4.340 0.002 0.000 0.232 311 R C 2.499 178.794 176.300 -0.009 0.000 1.131 311 R CA 1.495 57.583 56.100 -0.020 0.000 0.955 311 R CB -0.305 30.008 30.300 0.021 0.000 0.851 311 R HN 0.182 nan 8.270 nan 0.000 0.432 312 R N 1.363 121.793 120.500 -0.117 0.000 2.081 312 R HA -0.144 4.197 4.340 0.002 0.000 0.235 312 R C 2.404 178.498 176.300 -0.342 0.000 1.131 312 R CA 1.810 57.699 56.100 -0.352 0.000 0.960 312 R CB -0.067 30.115 30.300 -0.197 0.000 0.856 312 R HN 0.209 nan 8.270 nan 0.000 0.436 313 R N -0.930 119.374 120.500 -0.327 0.000 2.148 313 R HA -0.115 4.226 4.340 0.002 0.000 0.223 313 R C 1.965 178.156 176.300 -0.182 0.000 1.088 313 R CA 1.257 57.174 56.100 -0.304 0.000 0.985 313 R CB -0.712 29.292 30.300 -0.493 0.000 0.880 313 R HN 0.211 nan 8.270 nan 0.000 0.451 314 F N 2.291 122.078 119.950 -0.272 0.000 2.102 314 F HA -0.005 4.524 4.527 0.003 0.000 0.298 314 F C 2.491 178.141 175.800 -0.250 0.000 1.105 314 F CA 1.445 59.323 58.000 -0.204 0.000 1.239 314 F CB -0.465 38.452 39.000 -0.139 0.000 0.991 314 F HN 0.140 nan 8.300 nan 0.000 0.474 315 A N -0.643 122.059 122.820 -0.196 0.000 1.908 315 A HA -0.182 4.139 4.320 0.002 0.000 0.218 315 A C 2.347 179.693 177.584 -0.396 0.000 1.181 315 A CA 2.148 53.996 52.037 -0.316 0.000 0.627 315 A CB -1.241 17.568 19.000 -0.319 0.000 0.818 315 A HN 0.426 nan 8.150 nan 0.000 0.445 316 S N -0.893 114.593 115.700 -0.356 0.000 2.402 316 S HA -0.121 4.351 4.470 0.002 0.000 0.229 316 S C 2.051 176.471 174.600 -0.300 0.000 1.021 316 S CA 1.016 59.040 58.200 -0.293 0.000 0.974 316 S CB -0.331 62.732 63.200 -0.228 0.000 0.800 316 S HN 0.642 nan 8.310 nan 0.000 0.484 317 R N 1.172 121.471 120.500 -0.335 0.000 2.081 317 R HA -0.057 4.284 4.340 0.002 0.000 0.235 317 R C 2.080 178.071 176.300 -0.515 0.000 1.131 317 R CA 1.304 57.212 56.100 -0.321 0.000 0.960 317 R CB -0.475 29.669 30.300 -0.260 0.000 0.856 317 R HN 0.389 nan 8.270 nan 0.000 0.436 318 I N 0.728 120.775 120.570 -0.872 0.000 2.127 318 I HA -0.326 3.845 4.170 0.002 0.000 0.241 318 I C 2.374 178.083 176.117 -0.680 0.000 1.075 318 I CA 1.471 62.041 61.300 -1.216 0.000 1.334 318 I CB -0.263 37.031 38.000 -1.177 0.000 1.040 318 I HN 0.169 nan 8.210 nan 0.000 0.405 319 I N 0.501 120.788 120.570 -0.471 0.000 2.226 319 I HA -0.297 3.874 4.170 0.002 0.000 0.245 319 I C 2.075 178.022 176.117 -0.282 0.000 1.100 319 I CA 1.368 62.473 61.300 -0.324 0.000 1.374 319 I CB -0.549 37.310 38.000 -0.234 0.000 1.057 319 I HN 0.242 nan 8.210 nan 0.000 0.413 320 D N 0.537 120.784 120.400 -0.255 0.000 2.117 320 D HA -0.128 4.513 4.640 0.002 0.000 0.197 320 D C 2.411 178.579 176.300 -0.219 0.000 0.987 320 D CA 1.336 55.228 54.000 -0.180 0.000 0.829 320 D CB -0.191 40.530 40.800 -0.132 0.000 0.961 320 D HN 0.175 nan 8.370 nan 0.000 0.460 321 S N 0.170 115.693 115.700 -0.295 0.000 2.402 321 S HA -0.073 4.398 4.470 0.002 0.000 0.229 321 S C 1.220 175.312 174.600 -0.847 0.000 1.021 321 S CA 0.322 58.292 58.200 -0.383 0.000 0.974 321 S CB 0.028 63.102 63.200 -0.209 0.000 0.800 321 S HN 0.112 nan 8.310 nan 0.000 0.484 322 L N 1.968 122.707 121.223 -0.806 0.000 2.955 322 L HA 0.361 4.703 4.340 0.002 0.000 0.238 322 L C -0.447 176.129 176.870 -0.490 0.000 1.359 322 L CA 0.161 54.486 54.840 -0.859 0.000 1.214 322 L CB -1.823 39.912 42.059 -0.541 0.000 1.600 322 L HN 0.216 nan 8.230 nan 0.000 0.442 323 F N -0.758 119.134 119.950 -0.097 0.000 3.093 323 F HA -0.387 4.141 4.527 0.002 0.000 0.287 323 F C 1.128 176.890 175.800 -0.063 0.000 0.882 323 F CA 0.349 58.324 58.000 -0.043 0.000 1.063 323 F CB -2.080 36.918 39.000 -0.003 0.000 1.097 323 F HN 0.568 nan 8.300 nan 0.000 0.604 324 N N -1.341 117.353 118.700 -0.010 0.000 2.800 324 N HA -0.206 4.535 4.740 0.002 0.000 0.250 324 N C 0.069 175.555 175.510 -0.041 0.000 1.078 324 N CA 1.496 54.525 53.050 -0.035 0.000 0.804 324 N CB -1.026 37.463 38.487 0.002 0.000 1.135 324 N HN 0.638 nan 8.380 nan 0.000 0.565 325 T N -1.158 113.365 114.554 -0.051 0.000 3.172 325 T HA 0.472 4.823 4.350 0.002 0.000 0.320 325 T C 0.307 174.939 174.700 -0.114 0.000 1.085 325 T CA -0.145 61.916 62.100 -0.064 0.000 1.052 325 T CB 1.524 70.376 68.868 -0.027 0.000 1.107 325 T HN 0.136 nan 8.240 nan 0.000 0.458 326 V N 1.529 121.363 119.914 -0.134 0.000 3.253 326 V HA 0.429 4.551 4.120 0.002 0.000 0.320 326 V C 0.695 176.690 176.094 -0.164 0.000 1.442 326 V CA -0.254 61.942 62.300 -0.173 0.000 1.097 326 V CB -0.323 31.396 31.823 -0.174 0.000 1.008 326 V HN 0.830 nan 8.190 nan 0.000 0.463 327 T N 2.896 117.371 114.554 -0.132 0.000 2.867 327 T HA 0.169 4.521 4.350 0.002 0.000 0.297 327 T C 0.531 175.117 174.700 -0.190 0.000 0.989 327 T CA 1.205 63.222 62.100 -0.139 0.000 1.159 327 T CB 0.075 68.892 68.868 -0.085 0.000 0.928 327 T HN 0.682 nan 8.240 nan 0.000 0.538 328 D N 0.509 120.706 120.400 -0.339 0.000 3.028 328 D HA -0.136 4.505 4.640 0.002 0.000 0.207 328 D C 0.058 176.194 176.300 -0.273 0.000 1.100 328 D CA 1.102 54.829 54.000 -0.454 0.000 0.995 328 D CB -0.600 40.120 40.800 -0.134 0.000 1.108 328 D HN 0.584 nan 8.370 nan 0.000 0.421 329 K N 0.996 121.255 120.400 -0.235 0.000 2.201 329 K HA 0.293 4.615 4.320 0.002 0.000 0.278 329 K C 0.516 177.155 176.600 0.064 0.000 1.027 329 K CA -0.462 55.746 56.287 -0.131 0.000 0.909 329 K CB 1.901 34.156 32.500 -0.407 0.000 1.062 329 K HN -0.020 nan 8.250 nan 0.000 0.465 330 K N 4.068 124.637 120.400 0.283 0.000 2.339 330 K HA 0.219 4.540 4.320 0.002 0.000 0.286 330 K C -0.809 175.925 176.600 0.222 0.000 1.050 330 K CA -0.033 56.404 56.287 0.251 0.000 0.956 330 K CB 0.399 32.980 32.500 0.134 0.000 0.990 330 K HN 0.500 nan 8.250 nan 0.000 0.475 331 I N 3.521 124.207 120.570 0.193 0.000 2.534 331 I HA 0.266 4.437 4.170 0.002 0.000 0.288 331 I C -0.623 175.598 176.117 0.173 0.000 1.077 331 I CA -1.009 60.391 61.300 0.166 0.000 1.051 331 I CB 2.074 40.142 38.000 0.113 0.000 1.234 331 I HN 0.701 nan 8.210 nan 0.000 0.425 332 A N 7.668 130.577 122.820 0.148 0.000 2.362 332 A HA 0.632 4.954 4.320 0.002 0.000 0.276 332 A C -0.379 177.284 177.584 0.132 0.000 1.153 332 A CA -0.260 51.858 52.037 0.135 0.000 0.813 332 A CB 0.150 19.199 19.000 0.081 0.000 1.081 332 A HN 0.514 nan 8.150 nan 0.000 0.507 333 I N 4.220 124.881 120.570 0.151 0.000 2.307 333 I HA 0.221 4.392 4.170 0.002 0.000 0.289 333 I C -0.406 175.787 176.117 0.128 0.000 1.021 333 I CA -0.073 61.321 61.300 0.158 0.000 1.224 333 I CB 0.721 38.853 38.000 0.221 0.000 1.376 333 I HN 0.495 nan 8.210 nan 0.000 0.470 334 L N 5.937 127.159 121.223 -0.002 0.000 2.264 334 L HA 0.672 5.014 4.340 0.002 0.000 0.287 334 L C 0.473 177.334 176.870 -0.015 0.000 1.039 334 L CA -0.466 54.241 54.840 -0.222 0.000 0.829 334 L CB 1.188 42.702 42.059 -0.908 0.000 1.211 334 L HN 0.870 nan 8.230 nan 0.000 0.427 335 G N 2.177 111.221 108.800 0.408 0.000 3.434 335 G HA2 -0.210 3.752 3.960 0.002 0.000 0.686 335 G HA3 -0.210 3.752 3.960 0.002 0.000 0.686 335 G C -0.797 174.373 174.900 0.451 0.000 1.099 335 G CA -0.640 44.833 45.100 0.622 0.000 0.931 335 G HN 0.542 nan 8.290 nan 0.000 0.520 336 F N 2.134 122.251 119.950 0.278 0.000 2.778 336 F HA 0.638 5.166 4.527 0.002 0.000 0.314 336 F C 1.777 177.697 175.800 0.200 0.000 1.073 336 F CA 1.161 59.271 58.000 0.184 0.000 1.218 336 F CB 0.405 39.473 39.000 0.113 0.000 1.037 336 F HN 0.966 nan 8.300 nan 0.000 0.594 337 A N 0.563 123.607 122.820 0.373 0.000 2.406 337 A HA 0.174 4.496 4.320 0.002 0.000 0.243 337 A C 0.791 178.420 177.584 0.075 0.000 1.082 337 A CA 0.096 52.280 52.037 0.246 0.000 0.786 337 A CB -0.485 18.688 19.000 0.287 0.000 1.029 337 A HN 0.535 nan 8.150 nan 0.000 0.495 338 F N -0.139 119.789 119.950 -0.037 0.000 2.661 338 F HA 0.249 4.778 4.527 0.002 0.000 0.298 338 F C 0.601 176.331 175.800 -0.117 0.000 1.137 338 F CA 0.604 58.554 58.000 -0.083 0.000 1.454 338 F CB -0.207 38.744 39.000 -0.080 0.000 1.103 338 F HN 0.610 nan 8.300 nan 0.000 0.577 339 K N 0.328 120.249 120.400 -0.798 0.000 2.617 339 K HA 0.316 4.638 4.320 0.002 0.000 0.293 339 K C -1.386 174.709 176.600 -0.843 0.000 1.034 339 K CA -1.218 54.620 56.287 -0.748 0.000 0.884 339 K CB 1.138 33.121 32.500 -0.861 0.000 1.541 339 K HN 0.137 nan 8.250 nan 0.000 0.409 340 K N 0.287 120.172 120.400 -0.859 0.000 2.168 340 K HA 0.191 4.513 4.320 0.002 0.000 0.258 340 K C -0.782 175.343 176.600 -0.792 0.000 1.010 340 K CA 0.192 55.720 56.287 -1.266 0.000 0.929 340 K CB 0.292 32.233 32.500 -0.931 0.000 0.998 340 K HN 0.660 nan 8.250 nan 0.000 0.479 341 D N -0.739 119.244 120.400 -0.694 0.000 3.068 341 D HA -0.145 4.496 4.640 0.002 0.000 0.218 341 D C -0.832 175.575 176.300 0.179 0.000 1.145 341 D CA 1.668 55.701 54.000 0.054 0.000 0.896 341 D CB -1.321 39.470 40.800 -0.015 0.000 1.105 341 D HN 0.754 nan 8.370 nan 0.000 0.423 342 T N -2.386 112.285 114.554 0.195 0.000 2.883 342 T HA 0.604 4.956 4.350 0.002 0.000 0.301 342 T C 0.949 175.932 174.700 0.472 0.000 1.158 342 T CA 0.097 62.392 62.100 0.326 0.000 1.007 342 T CB 1.791 70.704 68.868 0.076 0.000 1.186 342 T HN -0.059 nan 8.240 nan 0.000 0.499 343 G N 1.004 110.076 108.800 0.452 0.000 3.126 343 G HA2 0.176 4.138 3.960 0.002 0.000 0.224 343 G HA3 0.176 4.138 3.960 0.002 0.000 0.224 343 G C 0.210 175.305 174.900 0.326 0.000 1.142 343 G CA -0.127 45.180 45.100 0.345 0.000 0.759 343 G HN 0.656 nan 8.290 nan 0.000 0.550 344 D N 0.986 121.593 120.400 0.346 0.000 2.390 344 D HA 0.203 4.844 4.640 0.002 0.000 0.249 344 D C 1.588 178.087 176.300 0.330 0.000 1.144 344 D CA 0.386 54.555 54.000 0.282 0.000 0.880 344 D CB 1.469 42.334 40.800 0.109 0.000 1.182 344 D HN 0.108 nan 8.370 nan 0.000 0.451 345 T N 0.392 115.086 114.554 0.234 0.000 3.044 345 T HA 0.188 4.539 4.350 0.002 0.000 0.260 345 T C 0.860 175.606 174.700 0.076 0.000 1.019 345 T CA -0.418 61.804 62.100 0.204 0.000 0.921 345 T CB 0.075 69.106 68.868 0.271 0.000 1.053 345 T HN 0.239 nan 8.240 nan 0.000 0.533 346 R N 2.639 123.130 120.500 -0.016 0.000 2.480 346 R HA 0.079 4.420 4.340 0.002 0.000 0.303 346 R C 0.137 176.349 176.300 -0.146 0.000 0.985 346 R CA 0.147 56.187 56.100 -0.101 0.000 1.051 346 R CB -0.021 30.174 30.300 -0.175 0.000 0.935 346 R HN 0.296 nan 8.270 nan 0.000 0.410 347 E N -0.419 119.765 120.200 -0.027 0.000 2.805 347 E HA -0.238 4.113 4.350 0.002 0.000 0.266 347 E C -0.257 176.406 176.600 0.106 0.000 1.092 347 E CA 1.094 57.546 56.400 0.086 0.000 0.781 347 E CB -1.397 28.322 29.700 0.032 0.000 1.379 347 E HN 0.625 nan 8.360 nan 0.000 0.433 348 S N -0.289 115.439 115.700 0.047 0.000 2.552 348 S HA 0.113 4.584 4.470 0.002 0.000 0.289 348 S C 1.513 176.152 174.600 0.065 0.000 1.304 348 S CA 0.506 58.731 58.200 0.043 0.000 1.063 348 S CB 0.898 64.033 63.200 -0.109 0.000 0.848 348 S HN 0.230 nan 8.310 nan 0.000 0.499 349 S N 3.762 119.495 115.700 0.054 0.000 2.419 349 S HA -0.093 4.378 4.470 0.002 0.000 0.235 349 S C 2.115 176.738 174.600 0.038 0.000 1.019 349 S CA 1.420 59.660 58.200 0.066 0.000 0.982 349 S CB -0.317 62.865 63.200 -0.029 0.000 0.789 349 S HN 0.786 nan 8.310 nan 0.000 0.490 350 S N 1.700 117.334 115.700 -0.110 0.000 2.383 350 S HA -0.051 4.420 4.470 0.002 0.000 0.229 350 S C 1.716 176.144 174.600 -0.287 0.000 1.030 350 S CA 1.020 59.099 58.200 -0.202 0.000 1.002 350 S CB -0.404 62.556 63.200 -0.400 0.000 0.829 350 S HN 0.475 nan 8.310 nan 0.000 0.467 351 I N -0.041 120.259 120.570 -0.450 0.000 2.179 351 I HA -0.223 3.948 4.170 0.002 0.000 0.242 351 I C 2.055 178.023 176.117 -0.248 0.000 1.088 351 I CA 1.508 62.615 61.300 -0.322 0.000 1.357 351 I CB -0.409 37.362 38.000 -0.381 0.000 1.051 351 I HN 0.265 nan 8.210 nan 0.000 0.409 352 Y N 0.196 120.419 120.300 -0.129 0.000 2.220 352 Y HA -0.166 4.385 4.550 0.002 0.000 0.291 352 Y C 2.456 178.297 175.900 -0.099 0.000 1.129 352 Y CA 0.962 58.955 58.100 -0.178 0.000 1.161 352 Y CB -0.220 38.161 38.460 -0.132 0.000 0.997 352 Y HN 0.039 nan 8.280 nan 0.000 0.522 353 I N -0.851 119.850 120.570 0.217 0.000 2.226 353 I HA -0.264 3.907 4.170 0.002 0.000 0.245 353 I C 2.292 178.518 176.117 0.182 0.000 1.100 353 I CA 1.299 62.770 61.300 0.284 0.000 1.374 353 I CB -1.487 36.677 38.000 0.273 0.000 1.057 353 I HN 0.112 nan 8.210 nan 0.000 0.413 354 S N 0.797 116.572 115.700 0.125 0.000 2.359 354 S HA -0.181 4.290 4.470 0.002 0.000 0.224 354 S C 1.959 176.595 174.600 0.060 0.000 1.035 354 S CA 1.305 59.579 58.200 0.124 0.000 1.018 354 S CB -0.169 63.157 63.200 0.209 0.000 0.876 354 S HN 0.432 nan 8.310 nan 0.000 0.448 355 K N -0.078 120.302 120.400 -0.033 0.000 2.097 355 K HA -0.062 4.260 4.320 0.002 0.000 0.205 355 K C 1.874 178.440 176.600 -0.057 0.000 1.050 355 K CA 1.238 57.466 56.287 -0.099 0.000 0.938 355 K CB -0.287 32.071 32.500 -0.236 0.000 0.718 355 K HN 0.462 nan 8.250 nan 0.000 0.442 356 Y N 0.988 121.299 120.300 0.019 0.000 2.181 356 Y HA -0.194 4.357 4.550 0.002 0.000 0.288 356 Y C 2.130 178.017 175.900 -0.022 0.000 1.146 356 Y CA 0.676 58.778 58.100 0.004 0.000 1.164 356 Y CB -0.049 38.413 38.460 0.003 0.000 0.982 356 Y HN -0.026 nan 8.280 nan 0.000 0.515 357 L N -1.020 120.286 121.223 0.139 0.000 2.131 357 L HA -0.198 4.144 4.340 0.002 0.000 0.206 357 L C 2.246 179.137 176.870 0.035 0.000 1.087 357 L CA 0.944 55.814 54.840 0.049 0.000 0.767 357 L CB -0.415 41.661 42.059 0.028 0.000 0.917 357 L HN 0.320 nan 8.230 nan 0.000 0.441 358 M N -0.381 119.246 119.600 0.046 0.000 2.159 358 M HA -0.211 4.270 4.480 0.002 0.000 0.263 358 M C 1.615 177.929 176.300 0.024 0.000 1.063 358 M CA 1.467 56.787 55.300 0.033 0.000 1.110 358 M CB -0.436 32.181 32.600 0.028 0.000 1.374 358 M HN 0.160 nan 8.290 nan 0.000 0.411 359 D N 0.324 120.744 120.400 0.033 0.000 2.221 359 D HA -0.136 4.505 4.640 0.002 0.000 0.204 359 D C 1.787 178.100 176.300 0.021 0.000 0.982 359 D CA 1.043 55.064 54.000 0.034 0.000 0.857 359 D CB -0.204 40.636 40.800 0.067 0.000 0.934 359 D HN 0.366 nan 8.370 nan 0.000 0.475 360 E N -0.470 119.736 120.200 0.010 0.000 2.435 360 E HA 0.102 4.454 4.350 0.002 0.000 0.195 360 E C 1.451 178.028 176.600 -0.038 0.000 1.029 360 E CA 0.576 56.964 56.400 -0.019 0.000 0.865 360 E CB 0.328 30.003 29.700 -0.042 0.000 0.833 360 E HN 0.304 nan 8.360 nan 0.000 0.510 361 G N 1.322 110.106 108.800 -0.028 0.000 2.132 361 G HA2 -0.276 3.685 3.960 0.002 0.000 0.234 361 G HA3 -0.276 3.685 3.960 0.002 0.000 0.234 361 G C 0.485 175.309 174.900 -0.125 0.000 0.989 361 G CA 0.207 45.279 45.100 -0.048 0.000 0.676 361 G HN 0.509 nan 8.290 nan 0.000 0.522 362 A N -0.174 122.592 122.820 -0.090 0.000 2.425 362 A HA 0.600 4.921 4.320 0.002 0.000 0.242 362 A C 0.224 177.805 177.584 -0.004 0.000 1.077 362 A CA 0.093 52.067 52.037 -0.107 0.000 0.781 362 A CB 0.190 19.165 19.000 -0.043 0.000 1.020 362 A HN 0.648 nan 8.150 nan 0.000 0.494 363 H N 1.245 120.364 119.070 0.082 0.000 2.690 363 H HA 0.390 4.947 4.556 0.002 0.000 0.289 363 H C -0.696 174.750 175.328 0.197 0.000 1.089 363 H CA -0.480 55.642 56.048 0.122 0.000 1.299 363 H CB 0.528 30.390 29.762 0.167 0.000 1.405 363 H HN 0.471 nan 8.280 nan 0.000 0.463 364 L N 4.364 125.733 121.223 0.243 0.000 2.292 364 L HA 0.272 4.613 4.340 0.002 0.000 0.284 364 L C 0.218 177.179 176.870 0.153 0.000 1.065 364 L CA -0.416 54.550 54.840 0.210 0.000 0.806 364 L CB 0.811 42.947 42.059 0.128 0.000 1.175 364 L HN 0.654 nan 8.230 nan 0.000 0.431 365 H N 5.009 124.131 119.070 0.087 0.000 2.638 365 H HA 0.442 5.000 4.556 0.002 0.000 0.317 365 H C -0.609 174.766 175.328 0.079 0.000 1.006 365 H CA -0.536 55.552 56.048 0.068 0.000 1.222 365 H CB 1.841 31.643 29.762 0.067 0.000 1.419 365 H HN 0.421 nan 8.280 nan 0.000 0.489 366 I N 3.919 124.555 120.570 0.111 0.000 2.336 366 I HA 0.132 4.304 4.170 0.002 0.000 0.292 366 I C -0.757 175.442 176.117 0.136 0.000 0.991 366 I CA -0.715 60.645 61.300 0.101 0.000 1.227 366 I CB 1.086 39.064 38.000 -0.037 0.000 1.366 366 I HN 0.470 nan 8.210 nan 0.000 0.466 367 Y N 6.341 126.674 120.300 0.056 0.000 2.425 367 Y HA 0.506 5.057 4.550 0.002 0.000 0.344 367 Y C -1.214 174.762 175.900 0.128 0.000 0.969 367 Y CA -0.670 57.462 58.100 0.052 0.000 1.052 367 Y CB 1.500 39.986 38.460 0.042 0.000 1.215 367 Y HN 0.530 nan 8.280 nan 0.000 0.451 368 D N 7.213 127.093 120.400 -0.866 0.000 2.947 368 D HA 0.265 4.906 4.640 0.002 0.000 0.224 368 D C -2.350 173.270 176.300 -1.133 0.000 1.230 368 D CA -1.890 51.676 54.000 -0.724 0.000 0.871 368 D CB 3.246 43.972 40.800 -0.122 0.000 1.671 368 D HN 0.365 nan 8.370 nan 0.000 0.507 369 P HA -0.021 nan 4.420 nan 0.000 0.223 369 P C 0.723 177.625 177.300 -0.663 0.000 1.151 369 P CA 0.836 63.419 63.100 -0.862 0.000 0.787 369 P CB 0.799 31.905 31.700 -0.989 0.000 0.788 370 K N -1.262 118.776 120.400 -0.603 0.000 2.462 370 K HA 0.164 4.486 4.320 0.002 0.000 0.201 370 K C 0.250 176.767 176.600 -0.139 0.000 1.268 370 K CA 0.208 56.285 56.287 -0.351 0.000 0.933 370 K CB 0.287 32.647 32.500 -0.234 0.000 1.162 370 K HN -0.169 nan 8.250 nan 0.000 0.527 371 V N 4.482 124.355 119.914 -0.068 0.000 2.508 371 V HA 0.180 4.301 4.120 0.002 0.000 0.281 371 V C -2.262 173.798 176.094 -0.057 0.000 1.041 371 V CA -1.536 60.776 62.300 0.021 0.000 1.016 371 V CB 0.592 32.489 31.823 0.123 0.000 0.984 371 V HN 0.150 nan 8.190 nan 0.000 0.478 372 P HA 0.160 nan 4.420 nan 0.000 0.271 372 P C 0.750 178.002 177.300 -0.080 0.000 1.216 372 P CA -0.433 62.630 63.100 -0.061 0.000 0.771 372 P CB 0.427 32.103 31.700 -0.040 0.000 0.864 373 R N 3.459 123.901 120.500 -0.096 0.000 2.139 373 R HA -0.203 4.139 4.340 0.002 0.000 0.243 373 R C 1.225 177.459 176.300 -0.110 0.000 1.145 373 R CA 1.545 57.575 56.100 -0.117 0.000 0.976 373 R CB -0.793 29.450 30.300 -0.095 0.000 0.866 373 R HN 0.402 nan 8.270 nan 0.000 0.449 374 E N 1.073 121.228 120.200 -0.075 0.000 2.208 374 E HA -0.228 4.124 4.350 0.002 0.000 0.193 374 E C 1.819 178.389 176.600 -0.049 0.000 0.988 374 E CA 1.069 57.434 56.400 -0.059 0.000 0.828 374 E CB -0.281 29.394 29.700 -0.042 0.000 0.763 374 E HN 0.429 nan 8.360 nan 0.000 0.478 375 Q N 1.236 121.014 119.800 -0.037 0.000 2.119 375 Q HA 0.001 4.343 4.340 0.002 0.000 0.201 375 Q C 2.197 178.186 176.000 -0.019 0.000 0.972 375 Q CA 1.099 56.903 55.803 0.002 0.000 0.847 375 Q CB -0.283 28.485 28.738 0.050 0.000 0.903 375 Q HN 0.392 nan 8.270 nan 0.000 0.433 376 I N -0.748 119.734 120.570 -0.146 0.000 2.179 376 I HA -0.277 3.894 4.170 0.002 0.000 0.242 376 I C 2.041 178.026 176.117 -0.220 0.000 1.088 376 I CA 0.956 62.023 61.300 -0.389 0.000 1.357 376 I CB -0.420 37.169 38.000 -0.684 0.000 1.051 376 I HN 0.048 nan 8.210 nan 0.000 0.409 377 V N 0.527 120.349 119.914 -0.152 0.000 2.287 377 V HA -0.263 3.858 4.120 0.002 0.000 0.248 377 V C 2.460 178.526 176.094 -0.047 0.000 1.053 377 V CA 1.753 63.997 62.300 -0.093 0.000 1.027 377 V CB -0.501 31.276 31.823 -0.077 0.000 0.646 377 V HN 0.247 nan 8.190 nan 0.000 0.447 378 V N 0.147 120.045 119.914 -0.028 0.000 2.295 378 V HA -0.260 3.862 4.120 0.002 0.000 0.246 378 V C 2.297 178.402 176.094 0.018 0.000 1.049 378 V CA 2.254 64.554 62.300 -0.001 0.000 1.024 378 V CB -0.759 31.070 31.823 0.010 0.000 0.648 378 V HN 0.551 nan 8.190 nan 0.000 0.447 379 D N 0.106 120.538 120.400 0.054 0.000 2.149 379 D HA -0.133 4.508 4.640 0.002 0.000 0.198 379 D C 1.886 178.221 176.300 0.058 0.000 0.990 379 D CA 1.327 55.384 54.000 0.096 0.000 0.839 379 D CB -0.137 40.830 40.800 0.279 0.000 0.948 379 D HN 0.373 nan 8.370 nan 0.000 0.460 380 L N -0.085 121.168 121.223 0.049 0.000 2.567 380 L HA 0.100 4.441 4.340 0.002 0.000 0.225 380 L C 0.906 177.770 176.870 -0.010 0.000 1.119 380 L CA -0.007 54.846 54.840 0.022 0.000 0.871 380 L CB 0.221 42.296 42.059 0.028 0.000 1.036 380 L HN -0.202 nan 8.230 nan 0.000 0.459 381 S N -1.437 114.255 115.700 -0.012 0.000 2.645 381 S HA 0.394 4.866 4.470 0.002 0.000 0.266 381 S C 0.502 175.092 174.600 -0.015 0.000 1.258 381 S CA -0.282 57.909 58.200 -0.015 0.000 0.990 381 S CB 0.503 63.695 63.200 -0.014 0.000 0.967 381 S HN 0.436 nan 8.310 nan 0.000 0.556 390 Q N 0.410 120.211 119.800 0.002 0.000 2.077 390 Q HA -0.135 4.207 4.340 0.002 0.000 0.206 390 Q C 1.895 177.898 176.000 0.005 0.000 0.989 390 Q CA 1.904 57.713 55.803 0.009 0.000 0.853 390 Q CB 0.188 28.931 28.738 0.008 0.000 0.907 390 Q HN 0.396 nan 8.270 nan 0.000 0.418 391 V N 0.261 120.171 119.914 -0.008 0.000 2.287 391 V HA -0.296 3.826 4.120 0.002 0.000 0.248 391 V C 2.220 178.295 176.094 -0.031 0.000 1.053 391 V CA 2.043 64.331 62.300 -0.020 0.000 1.027 391 V CB -0.681 31.124 31.823 -0.029 0.000 0.646 391 V HN 0.298 nan 8.190 nan 0.000 0.447 392 S N -0.610 115.074 115.700 -0.027 0.000 2.370 392 S HA -0.202 4.270 4.470 0.002 0.000 0.226 392 S C 2.114 176.692 174.600 -0.037 0.000 1.033 392 S CA 1.623 59.802 58.200 -0.035 0.000 1.011 392 S CB -0.302 62.882 63.200 -0.026 0.000 0.852 392 S HN 0.549 nan 8.310 nan 0.000 0.457 393 R N 0.293 120.784 120.500 -0.016 0.000 2.073 393 R HA 0.148 4.490 4.340 0.002 0.000 0.229 393 R C 1.786 178.085 176.300 -0.002 0.000 1.120 393 R CA 0.961 57.057 56.100 -0.006 0.000 0.967 393 R CB -0.181 30.139 30.300 0.033 0.000 0.862 393 R HN 0.354 nan 8.270 nan 0.000 0.436 394 L N -0.162 121.082 121.223 0.036 0.000 2.609 394 L HA 0.227 4.568 4.340 0.002 0.000 0.230 394 L C -0.088 176.806 176.870 0.039 0.000 1.087 394 L CA -0.097 54.812 54.840 0.116 0.000 0.874 394 L CB 1.026 43.157 42.059 0.121 0.000 1.114 394 L HN -0.132 nan 8.230 nan 0.000 0.488 395 V N 0.056 119.946 119.914 -0.040 0.000 2.448 395 V HA 0.407 4.529 4.120 0.002 0.000 0.295 395 V C -0.262 175.726 176.094 -0.176 0.000 1.025 395 V CA -0.263 61.984 62.300 -0.087 0.000 0.859 395 V CB 1.814 33.598 31.823 -0.065 0.000 0.988 395 V HN 0.052 nan 8.190 nan 0.000 0.431 396 T N 5.927 120.307 114.554 -0.290 0.000 2.841 396 T HA 0.666 5.017 4.350 0.002 0.000 0.283 396 T C -0.449 174.123 174.700 -0.214 0.000 1.000 396 T CA -0.266 61.635 62.100 -0.332 0.000 0.977 396 T CB 1.564 70.032 68.868 -0.667 0.000 0.979 396 T HN 0.362 nan 8.240 nan 0.000 0.446 397 I N 2.475 122.964 120.570 -0.134 0.000 2.330 397 I HA 0.314 4.486 4.170 0.002 0.000 0.289 397 I C 0.325 176.435 176.117 -0.011 0.000 1.001 397 I CA -0.295 60.956 61.300 -0.081 0.000 1.193 397 I CB 1.387 39.320 38.000 -0.112 0.000 1.345 397 I HN 0.520 nan 8.210 nan 0.000 0.461 398 S N 5.405 121.147 115.700 0.069 0.000 2.554 398 S HA 0.292 4.764 4.470 0.002 0.000 0.278 398 S C 0.971 175.678 174.600 0.178 0.000 1.242 398 S CA -0.834 57.444 58.200 0.129 0.000 1.051 398 S CB 1.719 65.024 63.200 0.175 0.000 0.986 398 S HN 0.534 nan 8.310 nan 0.000 0.502 399 K N 1.193 121.668 120.400 0.125 0.000 2.288 399 K HA -0.016 4.305 4.320 0.002 0.000 0.201 399 K C 0.451 177.152 176.600 0.168 0.000 1.048 399 K CA 0.934 57.299 56.287 0.130 0.000 0.956 399 K CB 0.062 32.599 32.500 0.061 0.000 0.746 399 K HN 0.800 nan 8.250 nan 0.000 0.461 400 D N -1.978 118.434 120.400 0.021 0.000 2.615 400 D HA 0.078 4.720 4.640 0.002 0.000 0.267 400 D C -2.644 173.336 176.300 -0.533 0.000 1.236 400 D CA -1.454 52.333 54.000 -0.356 0.000 0.839 400 D CB 1.929 42.644 40.800 -0.142 0.000 1.380 400 D HN -0.312 nan 8.370 nan 0.000 0.433 401 P HA -0.037 nan 4.420 nan 0.000 0.222 401 P C 1.144 178.177 177.300 -0.445 0.000 1.153 401 P CA 0.940 63.639 63.100 -0.667 0.000 0.798 401 P CB -0.078 31.181 31.700 -0.735 0.000 0.796 402 Y N 0.674 120.862 120.300 -0.186 0.000 2.263 402 Y HA -0.075 4.476 4.550 0.002 0.000 0.292 402 Y C 2.632 178.487 175.900 -0.075 0.000 1.130 402 Y CA 1.030 59.061 58.100 -0.114 0.000 1.179 402 Y CB -1.066 37.332 38.460 -0.104 0.000 0.998 402 Y HN 0.014 nan 8.280 nan 0.000 0.532 403 E N 0.039 120.277 120.200 0.064 0.000 2.058 403 E HA -0.256 4.095 4.350 0.002 0.000 0.194 403 E C 2.419 179.041 176.600 0.036 0.000 0.997 403 E CA 1.099 57.528 56.400 0.049 0.000 0.801 403 E CB -0.244 29.492 29.700 0.060 0.000 0.746 403 E HN 0.453 nan 8.360 nan 0.000 0.450 404 A N 0.186 123.025 122.820 0.031 0.000 1.940 404 A HA -0.200 4.121 4.320 0.002 0.000 0.219 404 A C 2.266 179.841 177.584 -0.015 0.000 1.176 404 A CA 1.417 53.492 52.037 0.064 0.000 0.631 404 A CB -0.499 18.552 19.000 0.085 0.000 0.814 404 A HN 0.417 nan 8.150 nan 0.000 0.446 405 C N -0.230 119.055 119.300 -0.025 0.000 2.673 405 C HA 0.127 4.588 4.460 0.002 0.000 0.264 405 C C 0.852 175.839 174.990 -0.004 0.000 1.304 405 C CA -0.565 58.453 59.018 0.000 0.000 1.727 405 C CB -1.101 26.648 27.740 0.016 0.000 1.932 405 C HN 0.569 nan 8.230 nan 0.000 0.563 406 D N 0.716 121.104 120.400 -0.020 0.000 2.363 406 D HA 0.326 4.968 4.640 0.002 0.000 0.263 406 D C 1.253 177.508 176.300 -0.075 0.000 1.258 406 D CA 1.521 55.504 54.000 -0.028 0.000 0.907 406 D CB 0.122 40.914 40.800 -0.013 0.000 1.107 406 D HN 0.523 nan 8.370 nan 0.000 0.495 407 G N 2.754 111.512 108.800 -0.070 0.000 2.148 407 G HA2 -0.162 3.799 3.960 0.002 0.000 0.254 407 G HA3 -0.162 3.799 3.960 0.002 0.000 0.254 407 G C 0.467 175.305 174.900 -0.104 0.000 0.981 407 G CA 0.355 45.399 45.100 -0.094 0.000 0.670 407 G HN 0.885 nan 8.290 nan 0.000 0.528 408 A N -0.518 122.263 122.820 -0.064 0.000 2.322 408 A HA 0.689 5.010 4.320 0.002 0.000 0.269 408 A C 1.062 178.655 177.584 0.015 0.000 1.094 408 A CA 0.308 52.352 52.037 0.012 0.000 0.807 408 A CB 0.308 19.341 19.000 0.055 0.000 1.047 408 A HN 0.435 nan 8.150 nan 0.000 0.487 409 H N 0.498 119.633 119.070 0.108 0.000 2.497 409 H HA 0.306 4.864 4.556 0.003 0.000 0.282 409 H C 0.676 176.164 175.328 0.267 0.000 1.003 409 H CA 1.355 57.506 56.048 0.173 0.000 1.307 409 H CB 0.482 30.334 29.762 0.151 0.000 1.437 409 H HN 0.760 nan 8.280 nan 0.000 0.544 410 A N 0.791 123.824 122.820 0.356 0.000 2.549 410 A HA 0.511 4.832 4.320 0.002 0.000 0.297 410 A C -1.182 176.571 177.584 0.281 0.000 1.061 410 A CA -0.520 51.744 52.037 0.379 0.000 0.690 410 A CB 1.814 21.073 19.000 0.431 0.000 1.287 410 A HN -0.029 nan 8.150 nan 0.000 0.402 411 V N 1.638 121.711 119.914 0.266 0.000 2.448 411 V HA 0.547 4.668 4.120 0.002 0.000 0.295 411 V C -0.579 175.645 176.094 0.217 0.000 1.025 411 V CA -0.532 61.876 62.300 0.180 0.000 0.859 411 V CB 1.515 33.407 31.823 0.115 0.000 0.988 411 V HN 0.690 nan 8.190 nan 0.000 0.431 412 V N 6.363 126.390 119.914 0.188 0.000 2.350 412 V HA 0.476 4.597 4.120 0.002 0.000 0.285 412 V C -0.130 176.061 176.094 0.161 0.000 1.014 412 V CA -0.383 62.065 62.300 0.246 0.000 0.831 412 V CB 1.618 33.573 31.823 0.220 0.000 1.000 412 V HN 0.699 nan 8.190 nan 0.000 0.433 413 I N 4.202 124.874 120.570 0.169 0.000 2.291 413 I HA 0.211 4.382 4.170 0.002 0.000 0.292 413 I C 0.683 176.875 176.117 0.125 0.000 1.064 413 I CA 0.027 61.368 61.300 0.067 0.000 1.269 413 I CB 0.955 38.995 38.000 0.067 0.000 1.418 413 I HN 0.689 nan 8.210 nan 0.000 0.485 414 C N 3.008 122.380 119.300 0.120 0.000 2.820 414 C HA 0.158 4.619 4.460 0.002 0.000 0.323 414 C C 1.105 176.141 174.990 0.076 0.000 1.279 414 C CA 0.253 59.319 59.018 0.081 0.000 1.790 414 C CB -0.075 27.726 27.740 0.102 0.000 2.328 414 C HN 0.698 nan 8.230 nan 0.000 0.579 415 T N 1.706 116.380 114.554 0.201 0.000 2.863 415 T HA 0.239 4.591 4.350 0.002 0.000 0.285 415 T C 0.286 175.103 174.700 0.196 0.000 1.009 415 T CA -0.197 61.978 62.100 0.125 0.000 0.989 415 T CB 1.400 70.359 68.868 0.152 0.000 1.004 415 T HN 0.353 nan 8.240 nan 0.000 0.455 416 E N 1.491 121.651 120.200 -0.067 0.000 2.303 416 E HA -0.012 4.340 4.350 0.002 0.000 0.211 416 E C -0.858 175.695 176.600 -0.079 0.000 1.223 416 E CA -0.582 55.809 56.400 -0.015 0.000 1.344 416 E CB -0.304 29.346 29.700 -0.084 0.000 1.299 416 E HN 0.629 nan 8.360 nan 0.000 0.441 417 W N 1.522 122.776 121.300 -0.076 0.000 2.295 417 W HA 0.007 4.668 4.660 0.002 0.000 0.335 417 W C 1.066 177.401 176.519 -0.307 0.000 1.351 417 W CA -0.347 56.813 57.345 -0.308 0.000 1.273 417 W CB 0.548 29.604 29.460 -0.673 0.000 1.214 417 W HN 0.077 nan 8.180 nan 0.000 0.563 418 D N 2.547 122.991 120.400 0.074 0.000 2.182 418 D HA -0.238 4.404 4.640 0.002 0.000 0.201 418 D C 2.233 178.542 176.300 0.016 0.000 0.986 418 D CA 1.873 55.900 54.000 0.045 0.000 0.847 418 D CB -0.239 40.596 40.800 0.058 0.000 0.942 418 D HN 0.547 nan 8.370 nan 0.000 0.467 419 M N -1.603 117.947 119.600 -0.083 0.000 2.374 419 M HA -0.053 4.428 4.480 0.002 0.000 0.264 419 M C 1.397 177.727 176.300 0.049 0.000 1.067 419 M CA 1.065 56.323 55.300 -0.069 0.000 1.103 419 M CB -0.401 32.111 32.600 -0.147 0.000 1.402 419 M HN -0.213 nan 8.290 nan 0.000 0.444 420 F N 1.621 121.665 119.950 0.156 0.000 2.186 420 F HA -0.067 4.462 4.527 0.003 0.000 0.299 420 F C 2.953 178.877 175.800 0.208 0.000 1.090 420 F CA 1.406 59.498 58.000 0.152 0.000 1.307 420 F CB -1.457 37.661 39.000 0.196 0.000 1.019 420 F HN 0.210 nan 8.300 nan 0.000 0.489 421 K N 0.365 120.971 120.400 0.343 0.000 2.283 421 K HA -0.093 4.228 4.320 0.002 0.000 0.202 421 K C 1.369 178.134 176.600 0.275 0.000 1.048 421 K CA 1.224 57.677 56.287 0.278 0.000 0.948 421 K CB -0.472 32.131 32.500 0.172 0.000 0.742 421 K HN 0.286 nan 8.250 nan 0.000 0.458 422 E N 0.239 120.566 120.200 0.211 0.000 2.474 422 E HA 0.206 4.557 4.350 0.002 0.000 0.195 422 E C 0.427 177.104 176.600 0.129 0.000 1.039 422 E CA -0.102 56.392 56.400 0.155 0.000 0.881 422 E CB -0.149 29.611 29.700 0.101 0.000 0.970 422 E HN 0.450 nan 8.360 nan 0.000 0.486 423 L N 1.528 122.799 121.223 0.080 0.000 2.473 423 L HA 0.031 4.373 4.340 0.002 0.000 0.268 423 L C 0.811 177.623 176.870 -0.097 0.000 1.215 423 L CA -0.135 54.617 54.840 -0.145 0.000 0.823 423 L CB 0.286 41.980 42.059 -0.610 0.000 1.099 423 L HN -0.148 nan 8.230 nan 0.000 0.483 424 D N 0.623 121.059 120.400 0.061 0.000 2.435 424 D HA 0.037 4.679 4.640 0.002 0.000 0.230 424 D C 0.456 176.814 176.300 0.096 0.000 1.215 424 D CA 0.188 54.257 54.000 0.116 0.000 0.947 424 D CB 0.258 41.117 40.800 0.099 0.000 1.048 424 D HN 0.266 nan 8.370 nan 0.000 0.512 425 Y N 1.141 121.562 120.300 0.201 0.000 2.457 425 Y HA -0.088 4.463 4.550 0.002 0.000 0.292 425 Y C 2.389 178.506 175.900 0.362 0.000 1.125 425 Y CA 0.386 58.642 58.100 0.261 0.000 1.254 425 Y CB 0.355 38.896 38.460 0.135 0.000 1.012 425 Y HN 0.281 nan 8.280 nan 0.000 0.555 426 E N 0.126 120.533 120.200 0.345 0.000 2.077 426 E HA -0.223 4.129 4.350 0.002 0.000 0.193 426 E C 2.141 178.855 176.600 0.190 0.000 0.989 426 E CA 1.185 57.720 56.400 0.226 0.000 0.800 426 E CB -0.316 29.463 29.700 0.133 0.000 0.746 426 E HN 0.509 nan 8.360 nan 0.000 0.452 427 R N 0.172 120.763 120.500 0.151 0.000 2.073 427 R HA -0.078 4.263 4.340 0.002 0.000 0.234 427 R C 2.524 178.913 176.300 0.147 0.000 1.134 427 R CA 1.759 57.913 56.100 0.090 0.000 0.952 427 R CB -0.450 29.847 30.300 -0.005 0.000 0.850 427 R HN 0.328 nan 8.270 nan 0.000 0.433 428 I N 0.203 120.922 120.570 0.249 0.000 2.163 428 I HA -0.338 3.834 4.170 0.002 0.000 0.243 428 I C 2.738 179.011 176.117 0.260 0.000 1.085 428 I CA 1.613 63.080 61.300 0.278 0.000 1.347 428 I CB -0.672 37.504 38.000 0.293 0.000 1.044 428 I HN 0.408 nan 8.210 nan 0.000 0.408 429 H N 1.981 121.173 119.070 0.204 0.000 2.352 429 H HA -0.195 4.363 4.556 0.003 0.000 0.299 429 H C 2.199 177.460 175.328 -0.111 0.000 1.097 429 H CA 1.815 57.780 56.048 -0.139 0.000 1.311 429 H CB 0.134 29.616 29.762 -0.466 0.000 1.377 429 H HN 0.282 nan 8.280 nan 0.000 0.504 430 K N 0.153 120.549 120.400 -0.007 0.000 2.044 430 K HA -0.135 4.186 4.320 0.002 0.000 0.210 430 K C 1.986 178.522 176.600 -0.106 0.000 1.049 430 K CA 1.390 57.643 56.287 -0.058 0.000 0.927 430 K CB 0.090 32.589 32.500 -0.002 0.000 0.713 430 K HN 0.185 nan 8.250 nan 0.000 0.443 431 K N -0.059 120.303 120.400 -0.064 0.000 2.404 431 K HA 0.165 4.486 4.320 0.002 0.000 0.194 431 K C 0.712 177.262 176.600 -0.084 0.000 1.023 431 K CA 0.137 56.388 56.287 -0.060 0.000 1.094 431 K CB 0.312 32.801 32.500 -0.018 0.000 0.841 431 K HN 0.193 nan 8.250 nan 0.000 0.523 432 M N 1.280 120.806 119.600 -0.123 0.000 2.255 432 M HA 0.183 4.665 4.480 0.002 0.000 0.336 432 M C 0.371 176.549 176.300 -0.203 0.000 1.135 432 M CA -0.309 54.911 55.300 -0.133 0.000 1.145 432 M CB 0.746 33.294 32.600 -0.085 0.000 1.473 432 M HN -0.120 nan 8.290 nan 0.000 0.462 433 L N 2.366 123.460 121.223 -0.215 0.000 2.473 433 L HA 0.197 4.539 4.340 0.002 0.000 0.268 433 L C 0.147 176.909 176.870 -0.180 0.000 1.215 433 L CA -0.149 54.538 54.840 -0.255 0.000 0.823 433 L CB 0.129 41.886 42.059 -0.503 0.000 1.099 433 L HN 0.501 nan 8.230 nan 0.000 0.483 434 K N 1.886 122.222 120.400 -0.107 0.000 2.324 434 K HA 0.502 4.824 4.320 0.002 0.000 0.253 434 K C -2.251 174.406 176.600 0.095 0.000 0.932 434 K CA -1.669 54.585 56.287 -0.055 0.000 0.799 434 K CB 1.387 33.826 32.500 -0.102 0.000 1.154 434 K HN 0.377 nan 8.250 nan 0.000 0.425 435 P HA 0.296 nan 4.420 nan 0.000 0.275 435 P C -1.010 176.252 177.300 -0.065 0.000 1.228 435 P CA -0.545 62.548 63.100 -0.012 0.000 0.786 435 P CB 0.769 32.444 31.700 -0.041 0.000 0.927 436 A N 2.526 125.226 122.820 -0.200 0.000 2.292 436 A HA 0.631 4.953 4.320 0.002 0.000 0.319 436 A C -0.818 176.708 177.584 -0.097 0.000 1.206 436 A CA -0.504 51.505 52.037 -0.047 0.000 0.835 436 A CB -0.026 18.898 19.000 -0.126 0.000 1.164 436 A HN 0.424 nan 8.150 nan 0.000 0.505 437 F N 1.332 121.363 119.950 0.136 0.000 2.508 437 F HA 0.625 5.154 4.527 0.003 0.000 0.325 437 F C 0.100 175.815 175.800 -0.142 0.000 1.090 437 F CA -0.530 57.415 58.000 -0.092 0.000 0.945 437 F CB 1.993 40.837 39.000 -0.260 0.000 1.156 437 F HN 0.339 nan 8.300 nan 0.000 0.463 438 I N 3.070 123.508 120.570 -0.219 0.000 2.436 438 I HA 0.334 4.506 4.170 0.002 0.000 0.289 438 I C -1.321 174.503 176.117 -0.487 0.000 1.010 438 I CA -0.573 60.558 61.300 -0.282 0.000 1.098 438 I CB 1.497 39.258 38.000 -0.399 0.000 1.266 438 I HN 0.371 nan 8.210 nan 0.000 0.434 439 F N 3.816 123.787 119.950 0.034 0.000 2.325 439 F HA 0.248 4.777 4.527 0.003 0.000 0.369 439 F C 0.267 176.191 175.800 0.206 0.000 1.095 439 F CA -0.786 57.250 58.000 0.060 0.000 1.082 439 F CB 0.712 39.636 39.000 -0.127 0.000 1.289 439 F HN 0.357 nan 8.300 nan 0.000 0.462 440 D N 2.600 123.168 120.400 0.280 0.000 2.393 440 D HA 0.187 4.828 4.640 0.002 0.000 0.232 440 D C 1.152 177.597 176.300 0.242 0.000 1.192 440 D CA -0.057 54.072 54.000 0.215 0.000 0.882 440 D CB 1.336 42.199 40.800 0.105 0.000 1.038 440 D HN 0.698 nan 8.370 nan 0.000 0.499 441 G N 3.428 112.317 108.800 0.148 0.000 2.920 441 G HA2 -0.079 3.882 3.960 0.002 0.000 0.208 441 G HA3 -0.079 3.882 3.960 0.002 0.000 0.208 441 G C 1.152 175.938 174.900 -0.190 0.000 1.159 441 G CA -0.082 44.833 45.100 -0.307 0.000 0.784 441 G HN 0.336 nan 8.290 nan 0.000 0.535 442 R N -0.510 119.968 120.500 -0.036 0.000 2.541 442 R HA 0.181 4.522 4.340 0.002 0.000 0.332 442 R C 0.579 176.885 176.300 0.011 0.000 0.951 442 R CA -0.468 55.618 56.100 -0.024 0.000 1.136 442 R CB 0.301 30.609 30.300 0.013 0.000 1.449 442 R HN 0.132 nan 8.270 nan 0.000 0.531 443 R N 0.051 120.575 120.500 0.040 0.000 3.875 443 R HA -0.112 4.230 4.340 0.002 0.000 0.321 443 R C 1.153 177.488 176.300 0.059 0.000 1.196 443 R CA 1.092 57.223 56.100 0.053 0.000 0.868 443 R CB -2.912 27.401 30.300 0.021 0.000 1.333 443 R HN 0.281 nan 8.270 nan 0.000 0.522 444 V N -2.967 116.995 119.914 0.080 0.000 3.041 444 V HA 0.048 4.169 4.120 0.002 0.000 0.260 444 V C 1.807 177.957 176.094 0.094 0.000 1.105 444 V CA 1.271 63.626 62.300 0.092 0.000 1.125 444 V CB -0.213 31.695 31.823 0.142 0.000 0.730 444 V HN 0.276 nan 8.190 nan 0.000 0.479 445 L N 0.437 121.715 121.223 0.091 0.000 2.653 445 L HA 0.329 4.671 4.340 0.002 0.000 0.231 445 L C 0.083 177.039 176.870 0.143 0.000 1.153 445 L CA -0.301 54.581 54.840 0.069 0.000 0.933 445 L CB -0.451 41.583 42.059 -0.043 0.000 1.175 445 L HN 0.257 nan 8.230 nan 0.000 0.473 446 D N 1.209 121.660 120.400 0.085 0.000 2.472 446 D HA 0.204 4.846 4.640 0.002 0.000 0.237 446 D C 1.355 177.646 176.300 -0.016 0.000 1.141 446 D CA 1.420 55.398 54.000 -0.037 0.000 0.875 446 D CB 1.010 41.773 40.800 -0.061 0.000 1.192 446 D HN 0.288 nan 8.370 nan 0.000 0.450 447 G N 1.195 109.954 108.800 -0.068 0.000 2.199 447 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 447 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 447 G C 0.741 175.659 174.900 0.031 0.000 0.982 447 G CA 0.066 45.155 45.100 -0.019 0.000 0.632 447 G HN 0.413 nan 8.290 nan 0.000 0.529 448 L N 0.655 121.929 121.223 0.084 0.000 2.693 448 L HA 0.384 4.725 4.340 0.002 0.000 0.235 448 L C 1.946 178.861 176.870 0.075 0.000 1.127 448 L CA 0.440 55.312 54.840 0.053 0.000 0.914 448 L CB -0.505 41.544 42.059 -0.018 0.000 1.193 448 L HN 0.443 nan 8.230 nan 0.000 0.502 449 H N -0.175 118.852 119.070 -0.071 0.000 2.321 449 H HA -0.107 4.450 4.556 0.003 0.000 0.300 449 H C 1.380 176.678 175.328 -0.050 0.000 1.087 449 H CA 1.440 57.445 56.048 -0.071 0.000 1.319 449 H CB 0.363 30.095 29.762 -0.051 0.000 1.379 449 H HN 0.373 nan 8.280 nan 0.000 0.501 450 N N 0.895 119.652 118.700 0.095 0.000 2.084 450 N HA -0.127 4.614 4.740 0.002 0.000 0.190 450 N C 1.871 177.391 175.510 0.017 0.000 1.030 450 N CA 1.105 54.179 53.050 0.040 0.000 0.849 450 N CB -0.319 38.186 38.487 0.030 0.000 1.012 450 N HN 0.425 nan 8.380 nan 0.000 0.423 451 E N 0.611 120.822 120.200 0.019 0.000 2.051 451 E HA -0.059 4.293 4.350 0.002 0.000 0.192 451 E C 2.056 178.663 176.600 0.011 0.000 0.991 451 E CA 0.659 57.068 56.400 0.015 0.000 0.799 451 E CB -0.318 29.396 29.700 0.023 0.000 0.748 451 E HN 0.291 nan 8.360 nan 0.000 0.449 452 L N 0.468 121.682 121.223 -0.016 0.000 2.046 452 L HA -0.228 4.114 4.340 0.002 0.000 0.208 452 L C 2.470 179.376 176.870 0.060 0.000 1.077 452 L CA 1.324 56.171 54.840 0.012 0.000 0.747 452 L CB -0.359 41.572 42.059 -0.212 0.000 0.896 452 L HN 0.173 nan 8.230 nan 0.000 0.432 453 Q N -0.870 118.923 119.800 -0.012 0.000 2.167 453 Q HA -0.156 4.186 4.340 0.002 0.000 0.202 453 Q C 2.172 178.136 176.000 -0.060 0.000 0.970 453 Q CA 1.827 57.610 55.803 -0.033 0.000 0.855 453 Q CB -0.133 28.590 28.738 -0.026 0.000 0.911 453 Q HN 0.456 nan 8.270 nan 0.000 0.438 454 T N 1.111 115.639 114.554 -0.044 0.000 2.821 454 T HA -0.085 4.266 4.350 0.002 0.000 0.267 454 T C 1.799 176.434 174.700 -0.108 0.000 1.046 454 T CA 0.850 62.916 62.100 -0.056 0.000 1.139 454 T CB -0.124 68.727 68.868 -0.028 0.000 0.871 454 T HN 0.207 nan 8.240 nan 0.000 0.454 455 I N 0.419 120.912 120.570 -0.128 0.000 2.361 455 I HA -0.052 4.120 4.170 0.002 0.000 0.251 455 I C 2.110 177.831 176.117 -0.660 0.000 1.133 455 I CA 1.371 62.500 61.300 -0.285 0.000 1.413 455 I CB -0.209 37.693 38.000 -0.163 0.000 1.073 455 I HN 0.521 nan 8.210 nan 0.000 0.424 456 G N -0.514 107.970 108.800 -0.527 0.000 2.273 456 G HA2 -0.171 3.791 3.960 0.002 0.000 0.162 456 G HA3 -0.171 3.791 3.960 0.002 0.000 0.162 456 G C 0.154 174.844 174.900 -0.350 0.000 1.006 456 G CA -0.751 44.064 45.100 -0.475 0.000 0.704 456 G HN 0.132 nan 8.290 nan 0.000 0.487 457 F N 1.684 121.477 119.950 -0.261 0.000 2.471 457 F HA 0.445 4.973 4.527 0.002 0.000 0.353 457 F C 1.117 176.765 175.800 -0.253 0.000 1.113 457 F CA 0.157 58.048 58.000 -0.182 0.000 1.262 457 F CB 0.911 39.805 39.000 -0.177 0.000 1.146 457 F HN 0.107 nan 8.300 nan 0.000 0.578 458 Q N 3.793 123.489 119.800 -0.174 0.000 2.337 458 Q HA 0.358 4.699 4.340 0.002 0.000 0.255 458 Q C -1.170 174.711 176.000 -0.199 0.000 0.997 458 Q CA -0.733 54.929 55.803 -0.235 0.000 0.925 458 Q CB 0.762 29.246 28.738 -0.424 0.000 1.212 458 Q HN 0.608 nan 8.270 nan 0.000 0.436 459 I N 3.880 124.329 120.570 -0.201 0.000 2.354 459 I HA 0.310 4.482 4.170 0.002 0.000 0.292 459 I C -1.163 174.808 176.117 -0.243 0.000 0.989 459 I CA -0.018 61.090 61.300 -0.320 0.000 1.188 459 I CB 1.386 39.082 38.000 -0.507 0.000 1.342 459 I HN 0.660 nan 8.210 nan 0.000 0.457 460 E N 4.557 124.618 120.200 -0.231 0.000 2.266 460 E HA 0.541 4.892 4.350 0.002 0.000 0.268 460 E C -1.115 175.531 176.600 0.076 0.000 0.879 460 E CA -0.865 55.511 56.400 -0.039 0.000 0.762 460 E CB 2.287 31.999 29.700 0.019 0.000 1.199 460 E HN 0.574 nan 8.360 nan 0.000 0.422 461 T N 1.412 116.066 114.554 0.167 0.000 2.864 461 T HA 0.449 4.800 4.350 0.002 0.000 0.299 461 T C -0.717 174.101 174.700 0.198 0.000 1.166 461 T CA -0.599 61.630 62.100 0.216 0.000 1.007 461 T CB 0.918 69.914 68.868 0.214 0.000 1.219 461 T HN 0.348 nan 8.240 nan 0.000 0.506 462 I N 2.488 123.164 120.570 0.178 0.000 2.618 462 I HA 0.337 4.508 4.170 0.002 0.000 0.284 462 I C 1.514 177.676 176.117 0.074 0.000 1.146 462 I CA 1.371 62.740 61.300 0.114 0.000 1.425 462 I CB 0.674 38.693 38.000 0.031 0.000 1.383 462 I HN 1.046 nan 8.210 nan 0.000 0.562 463 G N 4.455 113.293 108.800 0.064 0.000 2.136 463 G HA2 -0.277 3.685 3.960 0.002 0.000 0.242 463 G HA3 -0.277 3.685 3.960 0.002 0.000 0.242 463 G C 0.027 174.954 174.900 0.044 0.000 0.989 463 G CA 0.006 45.133 45.100 0.046 0.000 0.682 463 G HN 0.641 nan 8.290 nan 0.000 0.522 464 K N 0.089 120.526 120.400 0.062 0.000 2.535 464 K HA 0.519 4.840 4.320 0.002 0.000 0.250 464 K C 0.044 176.685 176.600 0.069 0.000 0.948 464 K CA -0.593 55.728 56.287 0.057 0.000 0.796 464 K CB 1.541 34.080 32.500 0.065 0.000 1.216 464 K HN 0.224 nan 8.250 nan 0.000 0.432 465 K N 2.597 123.030 120.400 0.054 0.000 2.414 465 K HA 0.135 4.457 4.320 0.002 0.000 0.272 465 K C -0.136 176.501 176.600 0.062 0.000 0.993 465 K CA -0.304 56.015 56.287 0.054 0.000 0.964 465 K CB 0.626 33.150 32.500 0.041 0.000 0.925 465 K HN 0.424 nan 8.250 nan 0.000 0.487 466 V N 0.000 119.951 119.914 0.062 0.000 2.409 466 V HA 0.000 4.121 4.120 0.002 0.000 0.244 466 V CA 0.000 62.337 62.300 0.061 0.000 1.235 466 V CB 0.000 31.863 31.823 0.066 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556