REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qg4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS TVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHXXXXXDDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 F N 2.034 121.963 119.950 -0.036 0.000 2.412 2 F HA 0.735 5.265 4.527 0.004 0.000 0.348 2 F C 0.514 176.323 175.800 0.014 0.000 1.102 2 F CA 0.008 57.991 58.000 -0.028 0.000 1.196 2 F CB 0.918 39.886 39.000 -0.053 0.000 1.144 2 F HN 0.732 nan 8.300 nan 0.000 0.541 3 E N 6.736 126.475 120.200 -0.769 0.000 2.145 3 E HA 0.300 4.652 4.350 0.005 0.000 0.270 3 E C -0.718 175.455 176.600 -0.712 0.000 0.906 3 E CA -0.671 55.422 56.400 -0.512 0.000 0.761 3 E CB 1.760 31.289 29.700 -0.284 0.000 1.116 3 E HN 0.557 nan 8.360 nan 0.000 0.408 4 I N 3.644 124.022 120.570 -0.318 0.000 2.517 4 I HA -0.047 4.125 4.170 0.005 0.000 0.285 4 I C 1.193 177.230 176.117 -0.133 0.000 1.106 4 I CA 0.715 61.927 61.300 -0.147 0.000 1.402 4 I CB 0.346 38.348 38.000 0.003 0.000 1.399 4 I HN 0.461 nan 8.210 nan 0.000 0.535 5 K N 5.049 125.377 120.400 -0.120 0.000 2.425 5 K HA 0.260 4.583 4.320 0.005 0.000 0.201 5 K C -0.120 176.450 176.600 -0.050 0.000 1.128 5 K CA 0.128 56.365 56.287 -0.084 0.000 1.000 5 K CB 0.645 33.090 32.500 -0.092 0.000 0.961 5 K HN 0.441 nan 8.250 nan 0.000 0.555 6 K N 1.429 121.809 120.400 -0.033 0.000 2.471 6 K HA 0.444 4.767 4.320 0.005 0.000 0.252 6 K C -1.043 175.541 176.600 -0.027 0.000 0.938 6 K CA -0.397 55.874 56.287 -0.026 0.000 0.796 6 K CB 2.482 34.968 32.500 -0.024 0.000 1.161 6 K HN -0.093 nan 8.250 nan 0.000 0.425 7 I N 1.972 122.526 120.570 -0.026 0.000 2.433 7 I HA 0.298 4.471 4.170 0.005 0.000 0.292 7 I C -0.459 175.654 176.117 -0.006 0.000 1.001 7 I CA -1.015 60.271 61.300 -0.024 0.000 1.119 7 I CB 1.740 39.746 38.000 0.011 0.000 1.289 7 I HN 0.618 nan 8.210 nan 0.000 0.438 8 C N 6.455 125.753 119.300 -0.004 0.000 2.379 8 C HA 0.681 5.144 4.460 0.005 0.000 0.323 8 C C -0.247 174.794 174.990 0.085 0.000 1.262 8 C CA -0.603 58.424 59.018 0.015 0.000 1.581 8 C CB 0.444 28.181 27.740 -0.004 0.000 2.221 8 C HN 0.957 nan 8.230 nan 0.000 0.497 9 C N 8.082 127.432 119.300 0.084 0.000 2.322 9 C HA 0.618 5.080 4.460 0.005 0.000 0.324 9 C C -0.251 174.778 174.990 0.065 0.000 1.249 9 C CA -0.659 58.439 59.018 0.133 0.000 1.453 9 C CB -0.804 26.983 27.740 0.078 0.000 2.145 9 C HN 0.852 nan 8.230 nan 0.000 0.466 10 I N 6.267 126.892 120.570 0.092 0.000 2.301 10 I HA 0.530 4.703 4.170 0.005 0.000 0.292 10 I C 0.862 177.019 176.117 0.068 0.000 1.046 10 I CA 0.853 62.198 61.300 0.075 0.000 1.282 10 I CB 0.585 38.638 38.000 0.088 0.000 1.409 10 I HN 1.050 nan 8.210 nan 0.000 0.484 11 G N 4.711 113.543 108.800 0.054 0.000 3.306 11 G HA2 0.143 4.106 3.960 0.005 0.000 0.672 11 G HA3 0.143 4.106 3.960 0.005 0.000 0.672 11 G C -0.413 174.511 174.900 0.040 0.000 1.212 11 G CA -0.391 44.738 45.100 0.049 0.000 1.150 11 G HN 0.896 nan 8.290 nan 0.000 0.509 12 A N 1.632 124.502 122.820 0.083 0.000 3.264 12 A HA 0.810 5.133 4.320 0.005 0.000 0.299 12 A C 1.248 178.999 177.584 0.278 0.000 1.272 12 A CA 0.981 53.076 52.037 0.096 0.000 1.030 12 A CB -0.113 18.964 19.000 0.128 0.000 1.102 12 A HN 1.927 nan 8.150 nan 0.000 0.615 13 G N -1.280 107.635 108.800 0.191 0.000 2.782 13 G HA2 0.389 4.352 3.960 0.005 0.000 0.201 13 G HA3 0.389 4.352 3.960 0.005 0.000 0.201 13 G C 0.438 175.475 174.900 0.229 0.000 1.374 13 G CA -0.304 44.929 45.100 0.221 0.000 1.039 13 G HN 0.293 nan 8.290 nan 0.000 0.576 14 Y N -1.084 119.318 120.300 0.170 0.000 2.403 14 Y HA -0.044 4.508 4.550 0.004 0.000 0.291 14 Y C 2.745 178.706 175.900 0.101 0.000 1.143 14 Y CA 0.833 59.024 58.100 0.151 0.000 1.257 14 Y CB -0.056 38.466 38.460 0.103 0.000 0.984 14 Y HN 0.061 nan 8.280 nan 0.000 0.550 15 V N -1.547 118.481 119.914 0.190 0.000 2.436 15 V HA -0.042 4.081 4.120 0.005 0.000 0.240 15 V C 2.438 178.527 176.094 -0.009 0.000 1.040 15 V CA 1.591 63.932 62.300 0.068 0.000 1.052 15 V CB -1.091 30.744 31.823 0.020 0.000 0.707 15 V HN 0.405 nan 8.190 nan 0.000 0.469 16 G N 0.210 108.998 108.800 -0.020 0.000 2.418 16 G HA2 -0.123 3.839 3.960 0.005 0.000 0.217 16 G HA3 -0.123 3.839 3.960 0.005 0.000 0.217 16 G C 1.609 176.401 174.900 -0.179 0.000 1.158 16 G CA 1.043 46.081 45.100 -0.104 0.000 0.771 16 G HN 0.565 nan 8.290 nan 0.000 0.545 17 G N 1.672 110.348 108.800 -0.207 0.000 2.511 17 G HA2 -0.099 3.864 3.960 0.005 0.000 0.216 17 G HA3 -0.099 3.864 3.960 0.005 0.000 0.216 17 G C 0.073 174.827 174.900 -0.243 0.000 1.218 17 G CA 1.339 46.125 45.100 -0.524 0.000 0.788 17 G HN 0.403 nan 8.290 nan 0.000 0.560 18 P HA -0.092 nan 4.420 nan 0.000 0.215 18 P C 2.414 179.688 177.300 -0.044 0.000 1.157 18 P CA 2.555 65.659 63.100 0.007 0.000 0.868 18 P CB -0.414 31.332 31.700 0.077 0.000 0.788 19 T N -3.158 111.359 114.554 -0.062 0.000 2.684 19 T HA -0.226 4.127 4.350 0.005 0.000 0.267 19 T C 1.989 176.625 174.700 -0.107 0.000 1.036 19 T CA 1.686 63.744 62.100 -0.070 0.000 1.148 19 T CB -1.714 67.060 68.868 -0.157 0.000 0.863 19 T HN 0.060 nan 8.240 nan 0.000 0.436 20 C N 1.438 120.637 119.300 -0.167 0.000 2.425 20 C HA 0.032 4.495 4.460 0.005 0.000 0.277 20 C C 3.439 178.321 174.990 -0.179 0.000 1.280 20 C CA 0.964 59.877 59.018 -0.175 0.000 1.744 20 C CB -1.468 26.126 27.740 -0.244 0.000 1.989 20 C HN 0.645 nan 8.230 nan 0.000 0.491 21 S N 0.591 116.194 115.700 -0.162 0.000 2.368 21 S HA -0.142 4.330 4.470 0.005 0.000 0.225 21 S C 1.872 176.394 174.600 -0.129 0.000 1.030 21 S CA 1.493 59.624 58.200 -0.114 0.000 0.999 21 S CB -0.280 62.898 63.200 -0.037 0.000 0.844 21 S HN 0.502 nan 8.310 nan 0.000 0.459 22 V N 1.716 121.535 119.914 -0.159 0.000 2.453 22 V HA -0.085 4.038 4.120 0.005 0.000 0.247 22 V C 1.983 177.813 176.094 -0.439 0.000 1.048 22 V CA 1.222 63.364 62.300 -0.262 0.000 1.049 22 V CB -0.589 31.098 31.823 -0.227 0.000 0.672 22 V HN 0.432 nan 8.190 nan 0.000 0.457 23 I N 0.562 120.934 120.570 -0.329 0.000 2.226 23 I HA -0.258 3.915 4.170 0.005 0.000 0.245 23 I C 2.652 178.610 176.117 -0.265 0.000 1.100 23 I CA 1.611 62.719 61.300 -0.321 0.000 1.374 23 I CB -0.551 37.409 38.000 -0.066 0.000 1.057 23 I HN 0.288 nan 8.210 nan 0.000 0.413 24 A N 0.006 122.715 122.820 -0.186 0.000 1.877 24 A HA -0.304 4.019 4.320 0.005 0.000 0.216 24 A C 2.198 179.700 177.584 -0.136 0.000 1.186 24 A CA 2.103 54.051 52.037 -0.148 0.000 0.620 24 A CB -1.054 17.862 19.000 -0.141 0.000 0.822 24 A HN 0.546 nan 8.150 nan 0.000 0.443 25 H N -1.135 117.798 119.070 -0.229 0.000 2.387 25 H HA -0.062 4.497 4.556 0.005 0.000 0.299 25 H C 1.774 176.966 175.328 -0.227 0.000 1.099 25 H CA 2.136 58.060 56.048 -0.206 0.000 1.315 25 H CB -0.038 29.601 29.762 -0.206 0.000 1.380 25 H HN 0.310 nan 8.280 nan 0.000 0.513 26 M N -0.667 118.744 119.600 -0.314 0.000 2.514 26 M HA 0.093 4.575 4.480 0.005 0.000 0.258 26 M C 0.310 176.525 176.300 -0.141 0.000 1.119 26 M CA 0.312 55.428 55.300 -0.306 0.000 1.111 26 M CB -0.193 32.015 32.600 -0.654 0.000 1.390 26 M HN 0.291 nan 8.290 nan 0.000 0.475 27 C N 2.342 121.520 119.300 -0.204 0.000 3.003 27 C HA 0.292 4.754 4.460 0.005 0.000 0.241 27 C C -0.993 173.909 174.990 -0.147 0.000 1.224 27 C CA -1.011 57.872 59.018 -0.225 0.000 1.560 27 C CB 0.085 27.578 27.740 -0.411 0.000 1.768 27 C HN 0.257 nan 8.230 nan 0.000 0.440 28 P HA -0.164 nan 4.420 nan 0.000 0.225 28 P C 1.235 178.506 177.300 -0.047 0.000 1.148 28 P CA 1.619 64.673 63.100 -0.076 0.000 0.779 28 P CB 0.265 31.927 31.700 -0.063 0.000 0.780 29 E N 0.126 120.304 120.200 -0.036 0.000 2.479 29 E HA 0.037 4.389 4.350 0.005 0.000 0.193 29 E C 0.415 176.994 176.600 -0.036 0.000 1.049 29 E CA -0.128 56.260 56.400 -0.020 0.000 0.870 29 E CB -0.347 29.357 29.700 0.008 0.000 0.944 29 E HN 0.303 nan 8.360 nan 0.000 0.492 30 I N 2.012 122.543 120.570 -0.065 0.000 2.354 30 I HA 0.298 4.471 4.170 0.005 0.000 0.292 30 I C 0.431 176.528 176.117 -0.034 0.000 0.989 30 I CA -0.925 60.336 61.300 -0.065 0.000 1.188 30 I CB 1.515 39.449 38.000 -0.110 0.000 1.342 30 I HN -0.149 nan 8.210 nan 0.000 0.457 31 R N 5.848 126.343 120.500 -0.007 0.000 2.267 31 R HA 0.472 4.814 4.340 0.005 0.000 0.319 31 R C -1.380 174.934 176.300 0.024 0.000 1.067 31 R CA -0.286 55.840 56.100 0.043 0.000 0.936 31 R CB 0.813 31.132 30.300 0.033 0.000 1.006 31 R HN 0.461 nan 8.270 nan 0.000 0.452 32 V N 4.321 124.257 119.914 0.038 0.000 2.378 32 V HA 0.292 4.414 4.120 0.005 0.000 0.288 32 V C -0.426 175.650 176.094 -0.030 0.000 1.016 32 V CA -0.668 61.618 62.300 -0.023 0.000 0.840 32 V CB 1.861 33.631 31.823 -0.088 0.000 0.994 32 V HN 0.804 nan 8.190 nan 0.000 0.431 33 T N 4.433 118.961 114.554 -0.043 0.000 2.809 33 T HA 0.490 4.843 4.350 0.005 0.000 0.296 33 T C -0.229 174.388 174.700 -0.138 0.000 1.015 33 T CA -0.392 61.669 62.100 -0.066 0.000 0.954 33 T CB 1.420 70.272 68.868 -0.027 0.000 0.950 33 T HN 0.339 nan 8.240 nan 0.000 0.450 34 V N 4.718 124.454 119.914 -0.298 0.000 2.407 34 V HA 0.630 4.753 4.120 0.005 0.000 0.278 34 V C 0.433 176.476 176.094 -0.084 0.000 1.037 34 V CA -0.722 61.422 62.300 -0.259 0.000 0.900 34 V CB 0.905 32.416 31.823 -0.521 0.000 0.983 34 V HN 0.777 nan 8.190 nan 0.000 0.459 35 V N 0.987 120.895 119.914 -0.010 0.000 3.001 35 V HA 0.862 4.985 4.120 0.005 0.000 0.314 35 V C -0.981 175.155 176.094 0.069 0.000 1.099 35 V CA -0.526 61.801 62.300 0.046 0.000 0.989 35 V CB 2.327 34.173 31.823 0.038 0.000 1.040 35 V HN 0.850 nan 8.190 nan 0.000 0.434 36 D N 0.246 120.700 120.400 0.090 0.000 2.663 36 D HA 0.299 4.942 4.640 0.005 0.000 0.233 36 D C 0.467 176.820 176.300 0.089 0.000 1.240 36 D CA 0.119 54.176 54.000 0.096 0.000 0.774 36 D CB 2.708 43.586 40.800 0.129 0.000 1.443 36 D HN 0.740 nan 8.370 nan 0.000 0.441 37 V N 0.559 120.522 119.914 0.082 0.000 2.809 37 V HA 0.072 4.195 4.120 0.005 0.000 0.256 37 V C 0.932 177.070 176.094 0.074 0.000 1.080 37 V CA 0.614 62.960 62.300 0.076 0.000 1.102 37 V CB -0.483 31.388 31.823 0.081 0.000 0.705 37 V HN 0.386 nan 8.190 nan 0.000 0.475 38 N N 1.475 120.222 118.700 0.078 0.000 2.402 38 N HA 0.046 4.789 4.740 0.005 0.000 0.259 38 N C 1.087 176.646 175.510 0.080 0.000 1.167 38 N CA 0.645 53.738 53.050 0.072 0.000 0.949 38 N CB 1.091 39.620 38.487 0.068 0.000 1.212 38 N HN 0.384 nan 8.380 nan 0.000 0.493 39 E N 1.528 121.767 120.200 0.065 0.000 2.085 39 E HA -0.176 4.177 4.350 0.005 0.000 0.194 39 E C 1.798 178.430 176.600 0.054 0.000 0.994 39 E CA 1.848 58.286 56.400 0.063 0.000 0.801 39 E CB -0.248 29.481 29.700 0.048 0.000 0.743 39 E HN 0.866 nan 8.360 nan 0.000 0.453 40 S N -0.073 115.648 115.700 0.034 0.000 2.406 40 S HA -0.087 4.386 4.470 0.005 0.000 0.228 40 S C 2.085 176.679 174.600 -0.010 0.000 1.020 40 S CA 1.193 59.397 58.200 0.008 0.000 0.965 40 S CB -0.298 62.899 63.200 -0.005 0.000 0.798 40 S HN 0.346 nan 8.310 nan 0.000 0.488 41 R N 0.961 121.470 120.500 0.015 0.000 2.070 41 R HA 0.017 4.360 4.340 0.005 0.000 0.233 41 R C 2.146 178.509 176.300 0.105 0.000 1.137 41 R CA 1.707 57.810 56.100 0.006 0.000 0.945 41 R CB -0.421 29.928 30.300 0.082 0.000 0.845 41 R HN 0.347 nan 8.270 nan 0.000 0.430 42 I N 1.939 122.632 120.570 0.206 0.000 2.208 42 I HA -0.286 3.886 4.170 0.005 0.000 0.245 42 I C 1.676 177.890 176.117 0.161 0.000 1.097 42 I CA 1.439 62.902 61.300 0.271 0.000 1.363 42 I CB -1.420 36.711 38.000 0.218 0.000 1.051 42 I HN 0.296 nan 8.210 nan 0.000 0.413 43 N N 1.307 120.055 118.700 0.081 0.000 2.104 43 N HA -0.129 4.614 4.740 0.005 0.000 0.190 43 N C 1.937 177.434 175.510 -0.021 0.000 1.024 43 N CA 1.677 54.749 53.050 0.037 0.000 0.853 43 N CB -0.353 38.145 38.487 0.019 0.000 1.008 43 N HN 0.382 nan 8.380 nan 0.000 0.424 44 A N 0.087 122.854 122.820 -0.087 0.000 1.902 44 A HA -0.120 4.202 4.320 0.005 0.000 0.217 44 A C 2.090 179.506 177.584 -0.280 0.000 1.181 44 A CA 1.083 52.998 52.037 -0.202 0.000 0.623 44 A CB -1.186 17.636 19.000 -0.296 0.000 0.818 44 A HN 0.438 nan 8.150 nan 0.000 0.443 45 W N 0.342 121.449 121.300 -0.323 0.000 2.364 45 W HA -0.117 4.546 4.660 0.004 0.000 0.281 45 W C 1.557 177.742 176.519 -0.557 0.000 1.219 45 W CA 0.935 57.882 57.345 -0.664 0.000 1.220 45 W CB -0.083 28.644 29.460 -1.222 0.000 1.127 45 W HN 0.308 nan 8.180 nan 0.000 0.556 46 N N -0.089 118.578 118.700 -0.054 0.000 2.398 46 N HA -0.015 4.728 4.740 0.005 0.000 0.188 46 N C 0.389 175.896 175.510 -0.005 0.000 1.122 46 N CA 0.761 53.823 53.050 0.019 0.000 0.866 46 N CB -0.012 38.531 38.487 0.094 0.000 0.970 46 N HN 0.026 nan 8.380 nan 0.000 0.462 47 S N -0.400 115.269 115.700 -0.052 0.000 2.704 47 S HA 0.532 5.004 4.470 0.005 0.000 0.305 47 S C -1.971 172.594 174.600 -0.059 0.000 1.107 47 S CA -1.156 57.014 58.200 -0.051 0.000 0.993 47 S CB 2.140 65.298 63.200 -0.070 0.000 1.110 47 S HN -0.245 nan 8.310 nan 0.000 0.534 48 P HA 0.097 nan 4.420 nan 0.000 0.225 48 P C -0.157 177.105 177.300 -0.064 0.000 1.148 48 P CA 0.930 64.004 63.100 -0.043 0.000 0.779 48 P CB -0.173 31.508 31.700 -0.031 0.000 0.780 49 T N 0.857 115.356 114.554 -0.091 0.000 2.893 49 T HA 0.356 4.708 4.350 0.005 0.000 0.324 49 T C 0.202 174.782 174.700 -0.200 0.000 1.082 49 T CA -0.601 61.429 62.100 -0.117 0.000 0.983 49 T CB 0.314 69.122 68.868 -0.100 0.000 1.005 49 T HN -0.132 nan 8.240 nan 0.000 0.475 50 L N 4.726 125.801 121.223 -0.246 0.000 2.483 50 L HA 0.194 4.537 4.340 0.005 0.000 0.275 50 L C -0.749 175.799 176.870 -0.536 0.000 1.220 50 L CA -1.598 52.955 54.840 -0.479 0.000 0.833 50 L CB 0.483 42.260 42.059 -0.471 0.000 1.102 50 L HN 0.365 nan 8.230 nan 0.000 0.490 51 P HA 0.027 nan 4.420 nan 0.000 0.241 51 P C -0.210 176.790 177.300 -0.499 0.000 1.191 51 P CA 0.895 63.628 63.100 -0.611 0.000 0.771 51 P CB -0.005 31.262 31.700 -0.721 0.000 0.929 52 I N -4.932 115.297 120.570 -0.569 0.000 2.828 52 I HA 0.519 4.692 4.170 0.005 0.000 0.302 52 I C -1.352 174.683 176.117 -0.136 0.000 1.101 52 I CA -1.853 59.221 61.300 -0.377 0.000 1.031 52 I CB 2.236 39.796 38.000 -0.733 0.000 1.231 52 I HN -0.351 nan 8.210 nan 0.000 0.427 53 Y N 3.463 123.735 120.300 -0.047 0.000 2.385 53 Y HA 0.632 5.185 4.550 0.004 0.000 0.341 53 Y C -0.792 175.158 175.900 0.083 0.000 0.965 53 Y CA -0.288 57.819 58.100 0.012 0.000 1.180 53 Y CB 0.854 39.346 38.460 0.052 0.000 1.139 53 Y HN 0.741 nan 8.280 nan 0.000 0.502 54 E N 8.207 128.076 120.200 -0.552 0.000 2.260 54 E HA 0.483 4.836 4.350 0.005 0.000 0.266 54 E C -3.034 173.262 176.600 -0.505 0.000 0.887 54 E CA -2.871 53.256 56.400 -0.455 0.000 0.777 54 E CB 1.675 31.304 29.700 -0.117 0.000 1.205 54 E HN 0.349 nan 8.360 nan 0.000 0.414 55 P HA 0.119 nan 4.420 nan 0.000 0.262 55 P C 0.620 177.850 177.300 -0.116 0.000 1.182 55 P CA 1.425 64.385 63.100 -0.234 0.000 0.761 55 P CB 0.677 32.303 31.700 -0.123 0.000 0.795 56 G N 2.349 111.109 108.800 -0.066 0.000 2.220 56 G HA2 -0.359 3.604 3.960 0.005 0.000 0.269 56 G HA3 -0.359 3.604 3.960 0.005 0.000 0.269 56 G C 0.785 175.651 174.900 -0.056 0.000 0.977 56 G CA 0.436 45.506 45.100 -0.050 0.000 0.634 56 G HN 0.559 nan 8.290 nan 0.000 0.539 57 L N 1.215 122.405 121.223 -0.055 0.000 2.017 57 L HA 0.165 4.508 4.340 0.005 0.000 0.208 57 L C 2.653 179.531 176.870 0.013 0.000 1.073 57 L CA 3.226 58.058 54.840 -0.014 0.000 0.745 57 L CB -0.576 41.491 42.059 0.013 0.000 0.894 57 L HN 0.441 nan 8.230 nan 0.000 0.432 58 K N -0.732 119.670 120.400 0.005 0.000 2.063 58 K HA -0.241 4.082 4.320 0.005 0.000 0.208 58 K C 1.879 178.485 176.600 0.009 0.000 1.048 58 K CA 1.783 58.078 56.287 0.015 0.000 0.928 58 K CB -0.042 32.463 32.500 0.009 0.000 0.713 58 K HN 0.312 nan 8.250 nan 0.000 0.442 59 E N 0.313 120.508 120.200 -0.009 0.000 2.077 59 E HA -0.153 4.200 4.350 0.005 0.000 0.193 59 E C 1.940 178.519 176.600 -0.035 0.000 0.989 59 E CA 1.444 57.833 56.400 -0.018 0.000 0.800 59 E CB -0.172 29.511 29.700 -0.028 0.000 0.746 59 E HN 0.123 nan 8.360 nan 0.000 0.452 60 V N 0.116 119.983 119.914 -0.079 0.000 2.307 60 V HA -0.228 3.895 4.120 0.005 0.000 0.245 60 V C 2.265 178.349 176.094 -0.016 0.000 1.045 60 V CA 1.365 63.587 62.300 -0.130 0.000 1.024 60 V CB -0.616 31.079 31.823 -0.213 0.000 0.651 60 V HN 0.117 nan 8.190 nan 0.000 0.449 61 V N 0.113 120.051 119.914 0.038 0.000 2.255 61 V HA -0.315 3.808 4.120 0.005 0.000 0.247 61 V C 2.478 178.613 176.094 0.067 0.000 1.051 61 V CA 2.339 64.702 62.300 0.105 0.000 1.018 61 V CB -0.724 31.205 31.823 0.177 0.000 0.641 61 V HN 0.606 nan 8.190 nan 0.000 0.445 62 E N 0.482 120.708 120.200 0.043 0.000 2.209 62 E HA -0.194 4.159 4.350 0.005 0.000 0.196 62 E C 2.314 178.925 176.600 0.018 0.000 0.993 62 E CA 1.527 57.943 56.400 0.026 0.000 0.819 62 E CB -0.208 29.503 29.700 0.018 0.000 0.745 62 E HN 0.783 nan 8.360 nan 0.000 0.477 63 S N -0.519 115.198 115.700 0.029 0.000 2.428 63 S HA -0.086 4.387 4.470 0.005 0.000 0.230 63 S C 2.008 176.615 174.600 0.011 0.000 1.014 63 S CA 0.773 58.996 58.200 0.039 0.000 0.957 63 S CB -0.025 63.238 63.200 0.106 0.000 0.784 63 S HN 0.272 nan 8.310 nan 0.000 0.499 64 C N 0.369 119.666 119.300 -0.006 0.000 2.964 64 C HA 0.447 4.910 4.460 0.005 0.000 0.358 64 C C 1.248 176.146 174.990 -0.152 0.000 1.289 64 C CA -0.907 58.070 59.018 -0.069 0.000 1.856 64 C CB -0.918 26.781 27.740 -0.069 0.000 2.488 64 C HN 0.570 nan 8.230 nan 0.000 0.604 65 R N 1.192 121.631 120.500 -0.102 0.000 2.538 65 R HA 0.348 4.691 4.340 0.005 0.000 0.282 65 R C 1.300 177.451 176.300 -0.248 0.000 1.009 65 R CA 1.452 57.460 56.100 -0.154 0.000 1.063 65 R CB -0.101 30.223 30.300 0.039 0.000 0.945 65 R HN 0.632 nan 8.270 nan 0.000 0.414 66 G N 3.199 111.672 108.800 -0.545 0.000 2.184 66 G HA2 -0.330 3.633 3.960 0.005 0.000 0.264 66 G HA3 -0.330 3.633 3.960 0.005 0.000 0.264 66 G C 0.531 175.279 174.900 -0.253 0.000 0.975 66 G CA 0.772 45.638 45.100 -0.391 0.000 0.642 66 G HN 0.662 nan 8.290 nan 0.000 0.536 67 K N -0.332 119.877 120.400 -0.319 0.000 2.290 67 K HA 0.141 4.464 4.320 0.005 0.000 0.225 67 K C 1.647 178.215 176.600 -0.052 0.000 1.060 67 K CA 0.736 56.962 56.287 -0.103 0.000 0.903 67 K CB -0.100 32.352 32.500 -0.081 0.000 1.158 67 K HN 0.345 nan 8.250 nan 0.000 0.460 68 N N 0.672 119.281 118.700 -0.150 0.000 2.160 68 N HA 0.065 4.808 4.740 0.005 0.000 0.226 68 N C -0.618 174.810 175.510 -0.136 0.000 1.256 68 N CA -0.173 52.869 53.050 -0.012 0.000 0.890 68 N CB 0.424 38.903 38.487 -0.014 0.000 1.116 68 N HN 0.042 nan 8.380 nan 0.000 0.517 69 L N 0.709 121.641 121.223 -0.484 0.000 2.356 69 L HA 0.683 5.026 4.340 0.005 0.000 0.277 69 L C -1.830 174.512 176.870 -0.880 0.000 0.996 69 L CA -0.623 53.922 54.840 -0.491 0.000 0.822 69 L CB 0.944 42.804 42.059 -0.333 0.000 1.256 69 L HN -0.056 nan 8.230 nan 0.000 0.413 70 F N 4.579 124.323 119.950 -0.343 0.000 2.565 70 F HA 0.606 5.135 4.527 0.004 0.000 0.313 70 F C -0.848 174.656 175.800 -0.494 0.000 1.091 70 F CA -0.407 57.448 58.000 -0.240 0.000 0.915 70 F CB 1.912 40.840 39.000 -0.119 0.000 1.208 70 F HN 0.195 nan 8.300 nan 0.000 0.453 71 F N 1.331 121.349 119.950 0.112 0.000 2.482 71 F HA 0.674 5.204 4.527 0.004 0.000 0.331 71 F C 0.090 175.948 175.800 0.098 0.000 1.115 71 F CA -0.697 57.331 58.000 0.047 0.000 0.955 71 F CB 2.174 41.193 39.000 0.031 0.000 1.136 71 F HN 0.382 nan 8.300 nan 0.000 0.452 72 S N 0.112 115.940 115.700 0.212 0.000 2.550 72 S HA 0.384 4.857 4.470 0.005 0.000 0.270 72 S C 0.268 174.937 174.600 0.115 0.000 1.145 72 S CA -0.192 58.095 58.200 0.145 0.000 0.852 72 S CB 1.399 64.653 63.200 0.090 0.000 1.119 72 S HN 0.757 nan 8.310 nan 0.000 0.465 73 T N 0.193 114.806 114.554 0.097 0.000 3.081 73 T HA 0.182 4.535 4.350 0.005 0.000 0.250 73 T C 0.592 175.326 174.700 0.056 0.000 1.100 73 T CA 0.075 62.222 62.100 0.079 0.000 1.038 73 T CB -0.447 68.465 68.868 0.074 0.000 0.962 73 T HN 0.425 nan 8.240 nan 0.000 0.516 74 N N 1.634 120.362 118.700 0.046 0.000 2.671 74 N HA 0.217 4.960 4.740 0.005 0.000 0.274 74 N C 0.734 176.257 175.510 0.022 0.000 1.188 74 N CA -0.423 52.643 53.050 0.027 0.000 1.065 74 N CB -0.535 37.961 38.487 0.014 0.000 1.415 74 N HN 0.432 nan 8.380 nan 0.000 0.511 75 I N 0.822 121.410 120.570 0.029 0.000 2.252 75 I HA -0.225 3.948 4.170 0.005 0.000 0.245 75 I C 1.355 177.481 176.117 0.015 0.000 1.102 75 I CA 0.800 62.117 61.300 0.028 0.000 1.385 75 I CB 0.060 38.085 38.000 0.041 0.000 1.064 75 I HN 0.294 nan 8.210 nan 0.000 0.414 76 D N 0.875 121.283 120.400 0.012 0.000 2.097 76 D HA -0.180 4.462 4.640 0.005 0.000 0.195 76 D C 1.799 178.094 176.300 -0.008 0.000 0.989 76 D CA 1.303 55.306 54.000 0.004 0.000 0.827 76 D CB -0.368 40.435 40.800 0.005 0.000 0.966 76 D HN 0.294 nan 8.370 nan 0.000 0.456 77 D N 0.280 120.672 120.400 -0.013 0.000 2.149 77 D HA -0.034 4.608 4.640 0.005 0.000 0.201 77 D C 1.997 178.277 176.300 -0.034 0.000 0.972 77 D CA 0.886 54.871 54.000 -0.025 0.000 0.835 77 D CB -0.057 40.725 40.800 -0.030 0.000 0.966 77 D HN 0.104 nan 8.370 nan 0.000 0.476 78 A N 0.952 123.755 122.820 -0.029 0.000 1.902 78 A HA -0.141 4.181 4.320 0.005 0.000 0.217 78 A C 2.352 179.919 177.584 -0.028 0.000 1.181 78 A CA 0.867 52.885 52.037 -0.033 0.000 0.623 78 A CB -0.674 18.313 19.000 -0.021 0.000 0.818 78 A HN 0.159 nan 8.150 nan 0.000 0.443 79 I N 0.059 120.618 120.570 -0.019 0.000 2.142 79 I HA -0.273 3.900 4.170 0.005 0.000 0.240 79 I C 3.111 179.205 176.117 -0.039 0.000 1.078 79 I CA 1.923 63.208 61.300 -0.026 0.000 1.343 79 I CB -0.477 37.513 38.000 -0.018 0.000 1.046 79 I HN 0.414 nan 8.210 nan 0.000 0.405 80 K N 0.435 120.814 120.400 -0.035 0.000 2.074 80 K HA -0.219 4.104 4.320 0.005 0.000 0.209 80 K C 1.855 178.434 176.600 -0.035 0.000 1.048 80 K CA 1.892 58.157 56.287 -0.037 0.000 0.926 80 K CB -0.864 31.618 32.500 -0.030 0.000 0.713 80 K HN 0.392 nan 8.250 nan 0.000 0.444 81 E N -0.365 119.814 120.200 -0.035 0.000 2.435 81 E HA 0.181 4.533 4.350 0.005 0.000 0.195 81 E C 0.712 177.297 176.600 -0.024 0.000 1.029 81 E CA 0.526 56.907 56.400 -0.032 0.000 0.865 81 E CB -0.052 29.620 29.700 -0.047 0.000 0.833 81 E HN 0.626 nan 8.360 nan 0.000 0.510 82 A N 1.565 124.367 122.820 -0.030 0.000 2.354 82 A HA 0.118 4.441 4.320 0.005 0.000 0.269 82 A C 0.604 178.183 177.584 -0.008 0.000 1.109 82 A CA -0.402 51.619 52.037 -0.027 0.000 0.800 82 A CB 0.498 19.472 19.000 -0.043 0.000 1.045 82 A HN -0.141 nan 8.150 nan 0.000 0.489 83 D N 0.283 120.703 120.400 0.035 0.000 2.162 83 D HA 0.041 4.683 4.640 0.005 0.000 0.203 83 D C 0.130 176.440 176.300 0.016 0.000 0.967 83 D CA 1.203 55.282 54.000 0.131 0.000 0.840 83 D CB 0.079 41.035 40.800 0.260 0.000 0.972 83 D HN 0.376 nan 8.370 nan 0.000 0.482 84 L N 0.609 121.799 121.223 -0.054 0.000 2.410 84 L HA 0.376 4.719 4.340 0.005 0.000 0.270 84 L C -1.442 175.312 176.870 -0.193 0.000 0.983 84 L CA -0.675 54.065 54.840 -0.167 0.000 0.822 84 L CB 2.437 44.357 42.059 -0.231 0.000 1.285 84 L HN -0.347 nan 8.230 nan 0.000 0.409 85 V N 5.160 124.957 119.914 -0.196 0.000 2.409 85 V HA 0.446 4.569 4.120 0.005 0.000 0.291 85 V C -0.462 175.568 176.094 -0.106 0.000 1.020 85 V CA -0.368 61.869 62.300 -0.105 0.000 0.848 85 V CB 1.160 32.959 31.823 -0.040 0.000 0.990 85 V HN 0.523 nan 8.190 nan 0.000 0.430 86 F N 4.501 124.459 119.950 0.014 0.000 2.396 86 F HA 0.544 5.073 4.527 0.004 0.000 0.343 86 F C 0.435 176.253 175.800 0.031 0.000 1.104 86 F CA -0.682 57.333 58.000 0.025 0.000 1.161 86 F CB 1.207 40.218 39.000 0.018 0.000 1.146 86 F HN 0.286 nan 8.300 nan 0.000 0.522 87 I N 2.819 123.548 120.570 0.264 0.000 2.307 87 I HA 0.208 4.381 4.170 0.005 0.000 0.289 87 I C 0.121 176.320 176.117 0.138 0.000 1.021 87 I CA 0.150 61.551 61.300 0.168 0.000 1.224 87 I CB 0.801 38.881 38.000 0.133 0.000 1.376 87 I HN 0.490 nan 8.210 nan 0.000 0.470 88 S N 4.765 120.521 115.700 0.094 0.000 2.835 88 S HA 0.165 4.638 4.470 0.005 0.000 0.248 88 S C 0.044 174.666 174.600 0.037 0.000 1.070 88 S CA -0.526 57.697 58.200 0.039 0.000 1.090 88 S CB 0.348 63.538 63.200 -0.017 0.000 0.978 88 S HN 0.470 nan 8.310 nan 0.000 0.510 89 V N 0.739 120.684 119.914 0.052 0.000 3.170 89 V HA 0.569 4.692 4.120 0.005 0.000 0.309 89 V C 0.127 176.225 176.094 0.008 0.000 1.071 89 V CA -1.275 61.041 62.300 0.027 0.000 1.063 89 V CB 0.456 32.319 31.823 0.067 0.000 1.123 89 V HN 0.507 nan 8.190 nan 0.000 0.464 90 N N 1.171 119.824 118.700 -0.078 0.000 2.479 90 N HA 0.160 4.903 4.740 0.005 0.000 0.257 90 N C 0.078 175.622 175.510 0.057 0.000 1.232 90 N CA 0.313 53.325 53.050 -0.063 0.000 0.920 90 N CB 0.752 39.140 38.487 -0.165 0.000 1.105 90 N HN 1.047 nan 8.380 nan 0.000 0.444 91 T N -2.898 111.700 114.554 0.074 0.000 3.504 91 T HA 0.326 4.679 4.350 0.005 0.000 0.286 91 T C -2.662 172.085 174.700 0.080 0.000 1.530 91 T CA -1.434 60.731 62.100 0.109 0.000 1.652 91 T CB 0.734 69.645 68.868 0.072 0.000 0.895 91 T HN 0.373 nan 8.240 nan 0.000 0.674 92 P HA 0.264 nan 4.420 nan 0.000 0.274 92 P C -0.017 177.301 177.300 0.030 0.000 1.256 92 P CA -0.117 63.024 63.100 0.069 0.000 0.795 92 P CB 0.500 32.263 31.700 0.104 0.000 1.038 93 T N 1.319 115.875 114.554 0.002 0.000 2.916 93 T HA 0.066 4.419 4.350 0.005 0.000 0.303 93 T C 0.546 175.191 174.700 -0.092 0.000 1.025 93 T CA -0.053 62.016 62.100 -0.052 0.000 1.142 93 T CB -0.120 68.727 68.868 -0.036 0.000 0.947 93 T HN 0.228 nan 8.240 nan 0.000 0.544 94 K N 2.232 122.502 120.400 -0.217 0.000 2.451 94 K HA 0.093 4.416 4.320 0.005 0.000 0.280 94 K C 1.284 177.689 176.600 -0.325 0.000 1.020 94 K CA -0.007 56.026 56.287 -0.424 0.000 1.008 94 K CB 0.358 32.467 32.500 -0.651 0.000 0.917 94 K HN 0.730 nan 8.250 nan 0.000 0.478 95 T N -0.085 114.329 114.554 -0.234 0.000 3.186 95 T HA 0.155 4.507 4.350 0.005 0.000 0.257 95 T C -0.410 174.334 174.700 0.074 0.000 1.029 95 T CA -0.413 61.682 62.100 -0.010 0.000 0.916 95 T CB -0.565 68.376 68.868 0.121 0.000 1.041 95 T HN 0.595 nan 8.240 nan 0.000 0.562 96 Y N -2.861 117.430 120.300 -0.016 0.000 2.641 96 Y HA 0.636 5.188 4.550 0.003 0.000 0.333 96 Y C 0.481 176.368 175.900 -0.022 0.000 1.174 96 Y CA -1.121 56.971 58.100 -0.014 0.000 1.057 96 Y CB 0.684 39.137 38.460 -0.012 0.000 1.322 96 Y HN 0.387 nan 8.280 nan 0.000 0.457 97 G N 1.619 110.509 108.800 0.151 0.000 2.562 97 G HA2 -0.165 3.797 3.960 0.005 0.000 0.250 97 G HA3 -0.165 3.797 3.960 0.005 0.000 0.250 97 G C -0.568 174.331 174.900 -0.003 0.000 1.269 97 G CA -0.259 44.901 45.100 0.100 0.000 0.919 97 G HN 0.801 nan 8.290 nan 0.000 0.574 98 M N 1.757 121.356 119.600 -0.002 0.000 2.238 98 M HA 0.384 4.866 4.480 0.005 0.000 0.350 98 M C 1.674 177.918 176.300 -0.093 0.000 1.321 98 M CA 1.460 56.763 55.300 0.004 0.000 1.097 98 M CB -0.466 32.165 32.600 0.051 0.000 1.713 98 M HN 2.494 nan 8.290 nan 0.000 0.455 99 G N 2.856 111.626 108.800 -0.050 0.000 2.143 99 G HA2 -0.284 3.679 3.960 0.005 0.000 0.248 99 G HA3 -0.284 3.679 3.960 0.005 0.000 0.248 99 G C 0.317 175.064 174.900 -0.254 0.000 0.991 99 G CA 0.586 45.552 45.100 -0.224 0.000 0.689 99 G HN 0.776 nan 8.290 nan 0.000 0.522 100 K N 0.236 120.536 120.400 -0.166 0.000 2.511 100 K HA 0.300 4.623 4.320 0.005 0.000 0.277 100 K C 1.665 178.206 176.600 -0.099 0.000 1.025 100 K CA 1.449 57.645 56.287 -0.152 0.000 1.112 100 K CB -0.539 31.920 32.500 -0.069 0.000 0.859 100 K HN 1.597 nan 8.250 nan 0.000 0.485 101 G N 3.721 112.459 108.800 -0.104 0.000 2.176 101 G HA2 -0.293 3.670 3.960 0.005 0.000 0.253 101 G HA3 -0.293 3.670 3.960 0.005 0.000 0.253 101 G C 0.626 175.502 174.900 -0.039 0.000 0.979 101 G CA 0.562 45.635 45.100 -0.046 0.000 0.641 101 G HN 0.742 nan 8.290 nan 0.000 0.530 102 R N -0.462 119.980 120.500 -0.096 0.000 3.749 102 R HA 0.565 4.908 4.340 0.005 0.000 0.142 102 R C 1.377 177.563 176.300 -0.190 0.000 0.750 102 R CA 0.250 56.312 56.100 -0.064 0.000 1.004 102 R CB -0.242 30.087 30.300 0.048 0.000 1.509 102 R HN 0.712 nan 8.270 nan 0.000 0.494 103 A N 2.002 124.501 122.820 -0.534 0.000 2.483 103 A HA 0.540 4.862 4.320 0.005 0.000 0.238 103 A C 0.198 177.574 177.584 -0.346 0.000 1.070 103 A CA 0.086 51.659 52.037 -0.775 0.000 0.770 103 A CB 0.152 18.306 19.000 -1.410 0.000 1.008 103 A HN 0.433 nan 8.150 nan 0.000 0.497 104 A N 1.595 124.297 122.820 -0.197 0.000 2.425 104 A HA 0.420 4.743 4.320 0.005 0.000 0.249 104 A C 0.074 177.596 177.584 -0.103 0.000 1.084 104 A CA -0.171 51.810 52.037 -0.093 0.000 0.781 104 A CB 0.081 19.069 19.000 -0.020 0.000 1.019 104 A HN 0.782 nan 8.150 nan 0.000 0.490 105 D N 2.327 122.695 120.400 -0.053 0.000 2.380 105 D HA 0.339 4.982 4.640 0.005 0.000 0.230 105 D C 0.328 176.647 176.300 0.032 0.000 1.154 105 D CA -0.012 53.970 54.000 -0.031 0.000 0.859 105 D CB 0.621 41.426 40.800 0.009 0.000 1.045 105 D HN 0.430 nan 8.370 nan 0.000 0.495 106 L N 3.976 125.202 121.223 0.005 0.000 2.653 106 L HA 0.091 4.434 4.340 0.005 0.000 0.231 106 L C 2.230 179.101 176.870 0.001 0.000 1.153 106 L CA -0.097 54.759 54.840 0.026 0.000 0.933 106 L CB 0.047 42.115 42.059 0.016 0.000 1.175 106 L HN 0.343 nan 8.230 nan 0.000 0.473 107 K N -0.531 119.823 120.400 -0.077 0.000 2.148 107 K HA -0.167 4.156 4.320 0.005 0.000 0.204 107 K C 1.555 178.050 176.600 -0.176 0.000 1.050 107 K CA 1.340 57.529 56.287 -0.163 0.000 0.942 107 K CB -0.334 32.007 32.500 -0.264 0.000 0.724 107 K HN 0.127 nan 8.250 nan 0.000 0.446 108 Y N 1.787 122.118 120.300 0.052 0.000 2.200 108 Y HA -0.076 4.476 4.550 0.003 0.000 0.290 108 Y C 2.370 178.298 175.900 0.048 0.000 1.137 108 Y CA 0.544 58.675 58.100 0.051 0.000 1.163 108 Y CB -0.250 38.243 38.460 0.055 0.000 0.988 108 Y HN -0.052 nan 8.280 nan 0.000 0.518 109 I N 0.418 121.098 120.570 0.182 0.000 2.127 109 I HA -0.307 3.866 4.170 0.005 0.000 0.241 109 I C 2.428 178.588 176.117 0.071 0.000 1.075 109 I CA 2.025 63.392 61.300 0.112 0.000 1.334 109 I CB -1.164 36.884 38.000 0.079 0.000 1.040 109 I HN 0.309 nan 8.210 nan 0.000 0.405 110 E N 1.427 121.652 120.200 0.041 0.000 2.085 110 E HA -0.213 4.139 4.350 0.005 0.000 0.194 110 E C 2.236 178.861 176.600 0.041 0.000 0.994 110 E CA 1.817 58.230 56.400 0.020 0.000 0.801 110 E CB -0.118 29.583 29.700 0.001 0.000 0.743 110 E HN 0.398 nan 8.360 nan 0.000 0.453 111 A N 0.363 123.213 122.820 0.050 0.000 1.917 111 A HA -0.247 4.076 4.320 0.005 0.000 0.219 111 A C 2.547 180.184 177.584 0.088 0.000 1.182 111 A CA 1.629 53.706 52.037 0.065 0.000 0.633 111 A CB -1.137 17.909 19.000 0.077 0.000 0.819 111 A HN 0.579 nan 8.150 nan 0.000 0.448 112 C N -1.179 118.184 119.300 0.105 0.000 2.432 112 C HA 0.029 4.492 4.460 0.005 0.000 0.277 112 C C 3.342 178.412 174.990 0.133 0.000 1.249 112 C CA 0.827 59.914 59.018 0.114 0.000 1.725 112 C CB -1.428 26.384 27.740 0.119 0.000 2.028 112 C HN 0.719 nan 8.230 nan 0.000 0.477 113 A N 0.678 123.570 122.820 0.119 0.000 1.908 113 A HA -0.177 4.146 4.320 0.005 0.000 0.218 113 A C 2.274 180.003 177.584 0.242 0.000 1.181 113 A CA 1.469 53.605 52.037 0.165 0.000 0.627 113 A CB -0.449 18.532 19.000 -0.032 0.000 0.818 113 A HN 0.577 nan 8.150 nan 0.000 0.445 114 R N -0.755 119.827 120.500 0.137 0.000 2.073 114 R HA -0.106 4.237 4.340 0.005 0.000 0.234 114 R C 2.332 178.696 176.300 0.107 0.000 1.134 114 R CA 1.671 57.842 56.100 0.118 0.000 0.952 114 R CB -0.649 29.695 30.300 0.072 0.000 0.850 114 R HN 0.625 nan 8.270 nan 0.000 0.433 115 R N 0.705 121.262 120.500 0.094 0.000 2.115 115 R HA -0.002 4.340 4.340 0.005 0.000 0.230 115 R C 2.321 178.656 176.300 0.058 0.000 1.111 115 R CA 0.941 57.082 56.100 0.069 0.000 0.976 115 R CB -0.187 30.153 30.300 0.067 0.000 0.870 115 R HN 0.150 nan 8.270 nan 0.000 0.445 116 I N -0.682 119.941 120.570 0.089 0.000 2.163 116 I HA -0.253 3.920 4.170 0.005 0.000 0.240 116 I C 2.273 178.360 176.117 -0.050 0.000 1.081 116 I CA 1.092 62.413 61.300 0.035 0.000 1.353 116 I CB -0.304 37.755 38.000 0.099 0.000 1.054 116 I HN 0.092 nan 8.210 nan 0.000 0.407 117 V N 0.211 120.121 119.914 -0.006 0.000 2.427 117 V HA -0.312 3.811 4.120 0.005 0.000 0.248 117 V C 2.611 178.682 176.094 -0.038 0.000 1.051 117 V CA 2.333 64.581 62.300 -0.087 0.000 1.048 117 V CB -0.157 31.688 31.823 0.036 0.000 0.666 117 V HN 0.522 nan 8.190 nan 0.000 0.456 118 Q N -0.001 119.803 119.800 0.007 0.000 2.181 118 Q HA -0.168 4.175 4.340 0.005 0.000 0.205 118 Q C 1.709 177.701 176.000 -0.014 0.000 0.980 118 Q CA 2.125 57.930 55.803 0.004 0.000 0.862 118 Q CB -0.551 28.199 28.738 0.020 0.000 0.905 118 Q HN 0.917 nan 8.270 nan 0.000 0.429 119 N N -0.482 118.203 118.700 -0.025 0.000 2.204 119 N HA 0.214 4.956 4.740 0.005 0.000 0.219 119 N C -0.715 174.764 175.510 -0.053 0.000 1.151 119 N CA 0.092 53.124 53.050 -0.030 0.000 0.867 119 N CB 1.140 39.617 38.487 -0.017 0.000 1.043 119 N HN 0.121 nan 8.380 nan 0.000 0.516 120 S N 0.695 116.346 115.700 -0.082 0.000 2.501 120 S HA 0.465 4.938 4.470 0.005 0.000 0.301 120 S C -0.302 174.238 174.600 -0.099 0.000 1.096 120 S CA -0.681 57.451 58.200 -0.113 0.000 1.063 120 S CB 1.797 64.882 63.200 -0.193 0.000 1.042 120 S HN 0.134 nan 8.310 nan 0.000 0.494 121 N N 0.563 119.214 118.700 -0.082 0.000 2.284 121 N HA 0.631 5.374 4.740 0.005 0.000 0.289 121 N C 0.294 175.771 175.510 -0.054 0.000 1.179 121 N CA 0.067 53.080 53.050 -0.062 0.000 0.774 121 N CB 2.111 40.576 38.487 -0.037 0.000 1.548 121 N HN 0.856 nan 8.380 nan 0.000 0.473 122 G N 0.707 109.485 108.800 -0.036 0.000 2.539 122 G HA2 -0.312 3.651 3.960 0.005 0.000 0.256 122 G HA3 -0.312 3.651 3.960 0.005 0.000 0.256 122 G C -0.936 173.963 174.900 -0.002 0.000 1.233 122 G CA -0.102 44.998 45.100 -0.001 0.000 0.936 122 G HN 0.569 nan 8.290 nan 0.000 0.571 123 Y N 2.761 122.992 120.300 -0.116 0.000 2.327 123 Y HA 0.676 5.229 4.550 0.005 0.000 0.336 123 Y C 0.457 176.246 175.900 -0.186 0.000 1.035 123 Y CA -0.111 57.878 58.100 -0.187 0.000 1.165 123 Y CB 0.807 39.104 38.460 -0.272 0.000 1.181 123 Y HN 0.580 nan 8.280 nan 0.000 0.494 124 K N 6.727 126.637 120.400 -0.816 0.000 2.527 124 K HA 0.483 4.805 4.320 0.005 0.000 0.260 124 K C -1.661 174.472 176.600 -0.777 0.000 0.937 124 K CA -0.844 55.041 56.287 -0.669 0.000 0.826 124 K CB 2.478 34.768 32.500 -0.351 0.000 1.359 124 K HN 0.578 nan 8.250 nan 0.000 0.434 125 I N 2.052 122.296 120.570 -0.542 0.000 2.331 125 I HA 0.253 4.426 4.170 0.005 0.000 0.292 125 I C -0.537 175.452 176.117 -0.214 0.000 0.998 125 I CA -1.020 60.074 61.300 -0.344 0.000 1.267 125 I CB 1.611 39.477 38.000 -0.222 0.000 1.386 125 I HN 0.136 nan 8.210 nan 0.000 0.476 126 V N 5.324 125.171 119.914 -0.112 0.000 2.357 126 V HA 0.355 4.478 4.120 0.005 0.000 0.284 126 V C -0.090 176.002 176.094 -0.002 0.000 1.018 126 V CA -0.354 61.937 62.300 -0.015 0.000 0.841 126 V CB 1.670 33.594 31.823 0.168 0.000 0.991 126 V HN 0.724 nan 8.190 nan 0.000 0.437 127 T N 4.352 118.889 114.554 -0.028 0.000 2.809 127 T HA 0.256 4.608 4.350 0.005 0.000 0.296 127 T C -0.093 174.700 174.700 0.154 0.000 1.015 127 T CA -0.318 61.799 62.100 0.029 0.000 0.954 127 T CB 1.001 69.825 68.868 -0.072 0.000 0.950 127 T HN 0.775 nan 8.240 nan 0.000 0.450 128 E N 3.350 123.619 120.200 0.115 0.000 1.944 128 E HA 0.127 4.479 4.350 0.005 0.000 0.272 128 E C 0.887 177.557 176.600 0.116 0.000 1.195 128 E CA -0.094 56.371 56.400 0.109 0.000 0.926 128 E CB 0.363 30.102 29.700 0.065 0.000 1.051 128 E HN 0.555 nan 8.360 nan 0.000 0.404 129 K N 2.412 122.899 120.400 0.145 0.000 2.242 129 K HA 0.085 4.408 4.320 0.005 0.000 0.200 129 K C 0.278 176.878 176.600 -0.000 0.000 1.050 129 K CA 0.047 56.375 56.287 0.068 0.000 0.981 129 K CB 0.362 32.882 32.500 0.033 0.000 0.795 129 K HN 0.295 nan 8.250 nan 0.000 0.477 130 S N 1.540 117.257 115.700 0.028 0.000 2.554 130 S HA -0.037 4.436 4.470 0.005 0.000 0.290 130 S C -0.222 174.380 174.600 0.004 0.000 1.309 130 S CA 0.089 58.300 58.200 0.018 0.000 1.047 130 S CB 0.920 64.148 63.200 0.048 0.000 0.828 130 S HN 0.239 nan 8.310 nan 0.000 0.509 131 T N 3.359 117.910 114.554 -0.004 0.000 2.779 131 T HA 0.439 4.792 4.350 0.005 0.000 0.296 131 T C 0.208 174.921 174.700 0.021 0.000 0.938 131 T CA -0.500 61.597 62.100 -0.005 0.000 1.119 131 T CB -0.025 68.838 68.868 -0.008 0.000 0.891 131 T HN 0.533 nan 8.240 nan 0.000 0.526 132 V N 1.960 121.891 119.914 0.028 0.000 3.102 132 V HA 0.764 4.886 4.120 0.005 0.000 0.312 132 V C -2.889 173.232 176.094 0.045 0.000 1.135 132 V CA -3.289 59.036 62.300 0.042 0.000 1.022 132 V CB 1.489 33.344 31.823 0.054 0.000 1.056 132 V HN 0.452 nan 8.190 nan 0.000 0.436 133 P HA 0.175 nan 4.420 nan 0.000 0.267 133 P C -0.157 177.178 177.300 0.059 0.000 1.200 133 P CA -0.015 63.115 63.100 0.050 0.000 0.772 133 P CB 0.339 32.073 31.700 0.057 0.000 0.855 134 V N 5.273 125.219 119.914 0.053 0.000 2.694 134 V HA -0.028 4.095 4.120 0.005 0.000 0.306 134 V C 1.379 177.487 176.094 0.023 0.000 1.054 134 V CA 0.372 62.718 62.300 0.077 0.000 1.161 134 V CB -0.644 31.211 31.823 0.053 0.000 0.916 134 V HN 0.684 nan 8.190 nan 0.000 0.490 135 R N 1.276 121.826 120.500 0.083 0.000 3.728 135 R HA -0.218 4.125 4.340 0.005 0.000 0.478 135 R C 1.287 177.614 176.300 0.046 0.000 0.932 135 R CA 1.091 57.114 56.100 -0.127 0.000 1.317 135 R CB -2.567 27.499 30.300 -0.390 0.000 1.987 135 R HN 0.964 nan 8.270 nan 0.000 0.509 136 A N 1.127 124.009 122.820 0.103 0.000 1.940 136 A HA 0.067 4.390 4.320 0.005 0.000 0.219 136 A C 2.392 180.036 177.584 0.099 0.000 1.176 136 A CA 2.375 54.457 52.037 0.076 0.000 0.631 136 A CB -0.433 18.606 19.000 0.065 0.000 0.814 136 A HN 0.586 nan 8.150 nan 0.000 0.446 137 A N -0.450 122.491 122.820 0.202 0.000 1.978 137 A HA -0.218 4.105 4.320 0.005 0.000 0.220 137 A C 1.989 179.677 177.584 0.174 0.000 1.170 137 A CA 1.824 53.962 52.037 0.168 0.000 0.636 137 A CB -0.536 18.560 19.000 0.160 0.000 0.810 137 A HN 0.697 nan 8.150 nan 0.000 0.448 138 E N -0.049 120.329 120.200 0.296 0.000 2.153 138 E HA -0.150 4.203 4.350 0.005 0.000 0.194 138 E C 1.977 178.596 176.600 0.032 0.000 0.988 138 E CA 1.321 57.832 56.400 0.185 0.000 0.811 138 E CB -0.047 29.680 29.700 0.045 0.000 0.746 138 E HN 0.611 nan 8.360 nan 0.000 0.466 139 S N 0.303 115.999 115.700 -0.006 0.000 2.387 139 S HA -0.065 4.408 4.470 0.005 0.000 0.226 139 S C 1.915 176.435 174.600 -0.134 0.000 1.026 139 S CA 0.719 58.887 58.200 -0.053 0.000 0.972 139 S CB -0.113 63.064 63.200 -0.039 0.000 0.814 139 S HN 0.276 nan 8.310 nan 0.000 0.477 140 I N 1.554 122.010 120.570 -0.189 0.000 2.226 140 I HA -0.203 3.970 4.170 0.005 0.000 0.245 140 I C 2.659 178.378 176.117 -0.663 0.000 1.100 140 I CA 1.178 62.200 61.300 -0.464 0.000 1.374 140 I CB -0.319 37.425 38.000 -0.426 0.000 1.057 140 I HN 0.170 nan 8.210 nan 0.000 0.413 141 R N 0.537 120.853 120.500 -0.305 0.000 2.083 141 R HA -0.170 4.172 4.340 0.005 0.000 0.237 141 R C 2.478 178.740 176.300 -0.063 0.000 1.137 141 R CA 1.482 57.505 56.100 -0.129 0.000 0.951 141 R CB -0.390 29.922 30.300 0.019 0.000 0.851 141 R HN 0.352 nan 8.270 nan 0.000 0.434 142 R N 0.343 120.806 120.500 -0.061 0.000 2.096 142 R HA -0.068 4.275 4.340 0.005 0.000 0.235 142 R C 2.316 178.612 176.300 -0.007 0.000 1.127 142 R CA 1.284 57.374 56.100 -0.015 0.000 0.968 142 R CB -0.295 29.996 30.300 -0.016 0.000 0.861 142 R HN 0.238 nan 8.270 nan 0.000 0.440 143 I N 0.001 120.530 120.570 -0.069 0.000 2.226 143 I HA -0.269 3.904 4.170 0.005 0.000 0.245 143 I C 1.696 177.906 176.117 0.155 0.000 1.100 143 I CA 1.104 62.399 61.300 -0.008 0.000 1.374 143 I CB -0.211 37.744 38.000 -0.075 0.000 1.057 143 I HN 0.047 nan 8.210 nan 0.000 0.413 144 F N 1.098 121.054 119.950 0.010 0.000 2.113 144 F HA -0.192 4.338 4.527 0.005 0.000 0.297 144 F C 2.384 178.186 175.800 0.004 0.000 1.103 144 F CA 0.960 58.961 58.000 0.002 0.000 1.248 144 F CB -1.308 37.688 39.000 -0.006 0.000 0.999 144 F HN 0.122 nan 8.300 nan 0.000 0.475 145 D N 0.164 120.685 120.400 0.203 0.000 2.123 145 D HA -0.136 4.507 4.640 0.005 0.000 0.196 145 D C 2.280 178.631 176.300 0.084 0.000 0.992 145 D CA 1.539 55.608 54.000 0.115 0.000 0.833 145 D CB -0.529 40.319 40.800 0.081 0.000 0.954 145 D HN 0.220 nan 8.370 nan 0.000 0.455 146 A N 0.150 123.018 122.820 0.080 0.000 2.168 146 A HA -0.051 4.272 4.320 0.005 0.000 0.215 146 A C 1.176 178.796 177.584 0.060 0.000 1.152 146 A CA 0.640 52.712 52.037 0.058 0.000 0.716 146 A CB 0.007 19.035 19.000 0.046 0.000 0.794 146 A HN 0.120 nan 8.150 nan 0.000 0.465 147 N N 0.780 119.530 118.700 0.083 0.000 2.497 147 N HA 0.062 4.805 4.740 0.005 0.000 0.284 147 N C -0.249 175.287 175.510 0.044 0.000 1.459 147 N CA 0.398 53.487 53.050 0.066 0.000 0.899 147 N CB 0.756 39.296 38.487 0.087 0.000 1.316 147 N HN 0.507 nan 8.380 nan 0.000 0.500 148 T N -0.844 113.732 114.554 0.037 0.000 2.856 148 T HA 0.313 4.666 4.350 0.005 0.000 0.306 148 T C 0.259 174.959 174.700 -0.000 0.000 1.062 148 T CA 0.012 62.120 62.100 0.012 0.000 1.083 148 T CB 1.423 70.302 68.868 0.017 0.000 0.984 148 T HN 0.052 nan 8.240 nan 0.000 0.542 149 K N 1.204 121.595 120.400 -0.015 0.000 2.444 149 K HA 0.535 4.858 4.320 0.005 0.000 0.252 149 K C -3.046 173.546 176.600 -0.014 0.000 0.993 149 K CA -2.378 53.900 56.287 -0.015 0.000 0.847 149 K CB 1.418 33.903 32.500 -0.024 0.000 1.340 149 K HN 0.330 nan 8.250 nan 0.000 0.446 150 P HA 0.030 nan 4.420 nan 0.000 0.264 150 P C -0.581 176.712 177.300 -0.012 0.000 1.193 150 P CA 0.299 63.394 63.100 -0.008 0.000 0.763 150 P CB 0.227 31.924 31.700 -0.006 0.000 0.810 151 N N -0.992 117.703 118.700 -0.009 0.000 2.863 151 N HA -0.188 4.555 4.740 0.005 0.000 0.245 151 N C -0.250 175.252 175.510 -0.013 0.000 1.001 151 N CA 0.549 53.594 53.050 -0.008 0.000 0.901 151 N CB -1.388 37.096 38.487 -0.006 0.000 1.124 151 N HN 0.301 nan 8.380 nan 0.000 0.582 152 L N 2.006 123.213 121.223 -0.027 0.000 2.278 152 L HA 0.429 4.772 4.340 0.005 0.000 0.287 152 L C 0.111 176.949 176.870 -0.053 0.000 1.072 152 L CA -0.118 54.688 54.840 -0.057 0.000 0.819 152 L CB 0.622 42.633 42.059 -0.080 0.000 1.176 152 L HN 0.075 nan 8.230 nan 0.000 0.435 153 N N 5.728 124.395 118.700 -0.056 0.000 2.623 153 N HA 0.330 5.073 4.740 0.005 0.000 0.256 153 N C -1.735 173.677 175.510 -0.164 0.000 1.045 153 N CA -0.309 52.723 53.050 -0.030 0.000 0.863 153 N CB 0.521 39.072 38.487 0.107 0.000 1.182 153 N HN 0.605 nan 8.380 nan 0.000 0.523 154 L N 2.515 123.619 121.223 -0.199 0.000 2.265 154 L HA 0.441 4.784 4.340 0.005 0.000 0.289 154 L C 0.068 176.882 176.870 -0.094 0.000 1.033 154 L CA -0.717 53.947 54.840 -0.293 0.000 0.814 154 L CB 1.346 43.037 42.059 -0.614 0.000 1.203 154 L HN 0.233 nan 8.230 nan 0.000 0.423 155 Q N 3.208 122.915 119.800 -0.154 0.000 2.271 155 Q HA 0.448 4.791 4.340 0.005 0.000 0.258 155 Q C -0.673 175.325 176.000 -0.004 0.000 0.936 155 Q CA -0.538 55.236 55.803 -0.049 0.000 0.909 155 Q CB 2.981 31.672 28.738 -0.079 0.000 1.253 155 Q HN 0.329 nan 8.270 nan 0.000 0.440 156 V N 4.564 124.506 119.914 0.047 0.000 2.394 156 V HA 0.481 4.604 4.120 0.005 0.000 0.282 156 V C 0.087 176.169 176.094 -0.019 0.000 1.031 156 V CA -0.502 61.824 62.300 0.044 0.000 0.881 156 V CB 1.312 33.166 31.823 0.052 0.000 0.982 156 V HN 0.569 nan 8.190 nan 0.000 0.451 157 L N 3.085 124.297 121.223 -0.018 0.000 2.341 157 L HA 0.606 4.949 4.340 0.005 0.000 0.267 157 L C 0.107 176.968 176.870 -0.015 0.000 1.009 157 L CA -0.466 54.354 54.840 -0.033 0.000 0.819 157 L CB 2.298 44.349 42.059 -0.012 0.000 1.323 157 L HN 0.629 nan 8.230 nan 0.000 0.425 158 S N 1.787 117.465 115.700 -0.038 0.000 2.480 158 S HA 0.319 4.792 4.470 0.005 0.000 0.286 158 S C -0.344 174.268 174.600 0.020 0.000 1.180 158 S CA -0.481 57.713 58.200 -0.010 0.000 1.075 158 S CB 0.339 63.514 63.200 -0.043 0.000 0.996 158 S HN 0.749 nan 8.310 nan 0.000 0.487 159 N N 5.119 123.850 118.700 0.052 0.000 2.700 159 N HA 0.255 4.997 4.740 0.005 0.000 0.242 159 N C -3.005 172.495 175.510 -0.016 0.000 1.541 159 N CA -1.337 51.752 53.050 0.066 0.000 0.764 159 N CB 1.092 39.716 38.487 0.228 0.000 1.319 159 N HN 0.403 nan 8.380 nan 0.000 0.518 160 P HA 0.115 nan 4.420 nan 0.000 0.272 160 P C -0.570 176.409 177.300 -0.535 0.000 1.240 160 P CA 0.110 63.031 63.100 -0.298 0.000 0.791 160 P CB 1.022 32.517 31.700 -0.342 0.000 0.978 161 E N 0.019 119.892 120.200 -0.545 0.000 2.183 161 E HA 0.391 4.744 4.350 0.005 0.000 0.271 161 E C -0.980 175.275 176.600 -0.575 0.000 0.919 161 E CA -0.526 55.605 56.400 -0.449 0.000 0.781 161 E CB 0.363 29.947 29.700 -0.194 0.000 1.140 161 E HN 0.214 nan 8.360 nan 0.000 0.402 162 F N 2.953 122.907 119.950 0.006 0.000 2.682 162 F HA 0.227 4.757 4.527 0.005 0.000 0.308 162 F C 0.234 176.052 175.800 0.029 0.000 1.093 162 F CA -0.576 57.430 58.000 0.010 0.000 1.244 162 F CB -0.252 38.738 39.000 -0.016 0.000 1.052 162 F HN 0.350 nan 8.300 nan 0.000 0.573 163 L N 0.458 121.771 121.223 0.150 0.000 2.483 163 L HA 0.565 4.907 4.340 0.005 0.000 0.276 163 L C 0.057 176.999 176.870 0.121 0.000 1.213 163 L CA -0.799 54.117 54.840 0.128 0.000 0.843 163 L CB -0.194 41.926 42.059 0.101 0.000 1.107 163 L HN 0.019 nan 8.230 nan 0.000 0.487 164 A N 2.237 125.127 122.820 0.117 0.000 2.317 164 A HA 0.547 4.870 4.320 0.005 0.000 0.327 164 A C -0.063 177.580 177.584 0.098 0.000 1.178 164 A CA -0.709 51.395 52.037 0.112 0.000 0.817 164 A CB 0.218 19.296 19.000 0.130 0.000 1.189 164 A HN 0.861 nan 8.150 nan 0.000 0.489 165 E N 0.225 120.498 120.200 0.122 0.000 2.415 165 E HA 0.359 4.712 4.350 0.005 0.000 0.262 165 E C 1.242 177.845 176.600 0.004 0.000 1.038 165 E CA 1.157 57.624 56.400 0.112 0.000 0.921 165 E CB 0.433 30.242 29.700 0.181 0.000 0.950 165 E HN 1.282 nan 8.360 nan 0.000 0.438 166 G N 1.827 110.612 108.800 -0.025 0.000 2.299 166 G HA2 -0.331 3.632 3.960 0.005 0.000 0.237 166 G HA3 -0.331 3.632 3.960 0.005 0.000 0.237 166 G C 0.818 175.686 174.900 -0.052 0.000 1.027 166 G CA 0.575 45.625 45.100 -0.083 0.000 0.619 166 G HN 0.660 nan 8.290 nan 0.000 0.513 167 T N -2.335 112.212 114.554 -0.011 0.000 3.288 167 T HA 0.730 5.083 4.350 0.005 0.000 0.293 167 T C 1.842 176.560 174.700 0.030 0.000 1.008 167 T CA 1.198 63.303 62.100 0.008 0.000 0.929 167 T CB 0.761 69.644 68.868 0.027 0.000 1.152 167 T HN 1.397 nan 8.240 nan 0.000 0.517 168 A N 2.433 125.272 122.820 0.032 0.000 1.865 168 A HA 0.040 4.363 4.320 0.005 0.000 0.217 168 A C 2.168 179.780 177.584 0.048 0.000 1.191 168 A CA 1.277 53.349 52.037 0.057 0.000 0.623 168 A CB -0.627 18.417 19.000 0.073 0.000 0.826 168 A HN 0.484 nan 8.150 nan 0.000 0.444 169 I N 0.193 120.773 120.570 0.017 0.000 2.179 169 I HA -0.188 3.985 4.170 0.005 0.000 0.242 169 I C 2.625 178.754 176.117 0.020 0.000 1.088 169 I CA 1.924 63.222 61.300 -0.002 0.000 1.357 169 I CB -1.411 36.564 38.000 -0.043 0.000 1.051 169 I HN 0.434 nan 8.210 nan 0.000 0.409 170 K N 0.783 121.199 120.400 0.027 0.000 2.057 170 K HA -0.180 4.143 4.320 0.005 0.000 0.207 170 K C 1.640 178.288 176.600 0.079 0.000 1.049 170 K CA 1.804 58.120 56.287 0.047 0.000 0.931 170 K CB -0.578 31.945 32.500 0.037 0.000 0.714 170 K HN 0.395 nan 8.250 nan 0.000 0.440 171 D N 0.379 120.828 120.400 0.081 0.000 2.144 171 D HA -0.049 4.594 4.640 0.005 0.000 0.199 171 D C 1.946 178.335 176.300 0.147 0.000 0.984 171 D CA 1.430 55.493 54.000 0.105 0.000 0.834 171 D CB -0.144 40.718 40.800 0.103 0.000 0.955 171 D HN 0.340 nan 8.370 nan 0.000 0.465 172 L N 0.154 121.469 121.223 0.153 0.000 2.179 172 L HA -0.031 4.312 4.340 0.005 0.000 0.208 172 L C 2.265 179.351 176.870 0.360 0.000 1.096 172 L CA 0.863 55.842 54.840 0.232 0.000 0.779 172 L CB -0.010 42.143 42.059 0.156 0.000 0.922 172 L HN -0.100 nan 8.230 nan 0.000 0.443 173 K N -0.496 120.044 120.400 0.233 0.000 2.186 173 K HA -0.026 4.296 4.320 0.005 0.000 0.202 173 K C 0.509 177.326 176.600 0.362 0.000 1.052 173 K CA 0.534 56.978 56.287 0.262 0.000 0.965 173 K CB 0.154 32.709 32.500 0.091 0.000 0.746 173 K HN 0.039 nan 8.250 nan 0.000 0.457 174 N N 0.843 119.684 118.700 0.236 0.000 2.733 174 N HA 0.135 4.878 4.740 0.005 0.000 0.271 174 N C -2.906 172.677 175.510 0.121 0.000 1.720 174 N CA -1.935 51.217 53.050 0.171 0.000 0.803 174 N CB 0.806 39.365 38.487 0.119 0.000 1.208 174 N HN -0.111 nan 8.380 nan 0.000 0.498 175 P HA 0.211 nan 4.420 nan 0.000 0.276 175 P C 0.149 177.457 177.300 0.014 0.000 1.230 175 P CA -0.085 63.061 63.100 0.075 0.000 0.776 175 P CB 1.450 33.196 31.700 0.077 0.000 0.888 176 D N 1.567 121.960 120.400 -0.013 0.000 2.133 176 D HA -0.134 4.509 4.640 0.005 0.000 0.195 176 D C 1.100 177.347 176.300 -0.088 0.000 0.997 176 D CA 1.819 55.783 54.000 -0.060 0.000 0.840 176 D CB 0.157 40.898 40.800 -0.100 0.000 0.947 176 D HN 0.488 nan 8.370 nan 0.000 0.452 177 R N -0.970 119.471 120.500 -0.099 0.000 2.690 177 R HA 0.425 4.768 4.340 0.005 0.000 0.269 177 R C -1.807 174.461 176.300 -0.054 0.000 1.037 177 R CA -0.777 55.261 56.100 -0.103 0.000 0.877 177 R CB 0.635 30.849 30.300 -0.143 0.000 1.255 177 R HN -0.170 nan 8.270 nan 0.000 0.467 178 V N 2.032 121.881 119.914 -0.109 0.000 2.435 178 V HA 0.520 4.643 4.120 0.005 0.000 0.290 178 V C -0.555 175.483 176.094 -0.092 0.000 1.030 178 V CA -0.913 61.282 62.300 -0.175 0.000 0.881 178 V CB 1.423 32.954 31.823 -0.487 0.000 0.983 178 V HN 0.642 nan 8.190 nan 0.000 0.445 179 L N 6.825 128.052 121.223 0.006 0.000 2.333 179 L HA 0.728 5.071 4.340 0.005 0.000 0.280 179 L C -0.813 176.050 176.870 -0.012 0.000 1.004 179 L CA 0.120 54.985 54.840 0.042 0.000 0.820 179 L CB 1.362 43.545 42.059 0.207 0.000 1.247 179 L HN 0.567 nan 8.230 nan 0.000 0.416 180 I N 4.293 124.852 120.570 -0.018 0.000 2.533 180 I HA 0.657 4.830 4.170 0.005 0.000 0.290 180 I C 0.094 176.194 176.117 -0.028 0.000 1.056 180 I CA -0.579 60.716 61.300 -0.008 0.000 1.057 180 I CB 2.164 40.172 38.000 0.013 0.000 1.240 180 I HN 0.729 nan 8.210 nan 0.000 0.423 181 G N 3.181 111.953 108.800 -0.046 0.000 2.513 181 G HA2 0.804 4.767 3.960 0.005 0.000 0.317 181 G HA3 0.804 4.767 3.960 0.005 0.000 0.317 181 G C -0.776 174.045 174.900 -0.133 0.000 1.277 181 G CA -0.744 44.294 45.100 -0.103 0.000 0.955 181 G HN 0.880 nan 8.290 nan 0.000 0.484 182 G N 0.898 109.599 108.800 -0.166 0.000 2.649 182 G HA2 0.578 4.540 3.960 0.005 0.000 0.290 182 G HA3 0.578 4.540 3.960 0.005 0.000 0.290 182 G C -1.181 173.600 174.900 -0.199 0.000 1.426 182 G CA -0.555 44.444 45.100 -0.169 0.000 0.794 182 G HN 0.820 nan 8.290 nan 0.000 0.483 183 D N -1.737 118.562 120.400 -0.168 0.000 2.377 183 D HA 0.450 5.093 4.640 0.005 0.000 0.245 183 D C 1.021 177.278 176.300 -0.072 0.000 1.196 183 D CA 0.245 54.164 54.000 -0.134 0.000 0.962 183 D CB 0.585 41.332 40.800 -0.087 0.000 1.127 183 D HN 0.652 nan 8.370 nan 0.000 0.471 184 E N -0.792 119.381 120.200 -0.045 0.000 2.476 184 E HA 0.135 4.487 4.350 0.005 0.000 0.191 184 E C 0.950 177.543 176.600 -0.012 0.000 1.064 184 E CA 0.385 56.770 56.400 -0.025 0.000 0.866 184 E CB -1.156 28.535 29.700 -0.014 0.000 0.952 184 E HN 0.678 nan 8.360 nan 0.000 0.492 185 T N -2.498 112.051 114.554 -0.009 0.000 2.860 185 T HA 0.251 4.604 4.350 0.005 0.000 0.299 185 T C -1.557 173.142 174.700 -0.002 0.000 1.045 185 T CA -0.826 61.274 62.100 -0.000 0.000 1.071 185 T CB 1.436 70.308 68.868 0.006 0.000 0.985 185 T HN -0.113 nan 8.240 nan 0.000 0.537 186 P HA -0.140 nan 4.420 nan 0.000 0.216 186 P C 1.692 178.990 177.300 -0.002 0.000 1.157 186 P CA 1.120 64.218 63.100 -0.004 0.000 0.880 186 P CB 0.071 31.767 31.700 -0.006 0.000 0.791 187 E N -0.875 119.326 120.200 0.002 0.000 2.077 187 E HA -0.099 4.254 4.350 0.005 0.000 0.193 187 E C 2.291 178.907 176.600 0.026 0.000 0.989 187 E CA 1.569 57.978 56.400 0.014 0.000 0.800 187 E CB -1.114 28.604 29.700 0.029 0.000 0.746 187 E HN 0.274 nan 8.360 nan 0.000 0.452 188 G N 1.434 110.241 108.800 0.011 0.000 2.421 188 G HA2 -0.264 3.699 3.960 0.005 0.000 0.216 188 G HA3 -0.264 3.699 3.960 0.005 0.000 0.216 188 G C 1.554 176.454 174.900 -0.001 0.000 1.171 188 G CA 0.417 45.516 45.100 -0.002 0.000 0.775 188 G HN 0.138 nan 8.290 nan 0.000 0.543 189 Q N 0.147 119.946 119.800 -0.002 0.000 2.119 189 Q HA 0.024 4.367 4.340 0.005 0.000 0.201 189 Q C 2.674 178.685 176.000 0.019 0.000 0.972 189 Q CA 0.698 56.502 55.803 0.002 0.000 0.847 189 Q CB -0.317 28.420 28.738 -0.003 0.000 0.903 189 Q HN 0.472 nan 8.270 nan 0.000 0.433 190 R N 0.133 120.647 120.500 0.022 0.000 2.083 190 R HA -0.121 4.221 4.340 0.005 0.000 0.237 190 R C 2.236 178.582 176.300 0.078 0.000 1.137 190 R CA 1.310 57.432 56.100 0.038 0.000 0.951 190 R CB -0.316 29.988 30.300 0.007 0.000 0.851 190 R HN 0.237 nan 8.270 nan 0.000 0.434 191 A N 0.480 123.348 122.820 0.080 0.000 1.858 191 A HA -0.142 4.181 4.320 0.005 0.000 0.216 191 A C 2.337 179.964 177.584 0.072 0.000 1.190 191 A CA 1.606 53.697 52.037 0.090 0.000 0.617 191 A CB -0.739 18.288 19.000 0.044 0.000 0.827 191 A HN 0.141 nan 8.150 nan 0.000 0.443 192 V N 0.162 120.102 119.914 0.043 0.000 2.252 192 V HA -0.341 3.782 4.120 0.005 0.000 0.249 192 V C 2.819 178.951 176.094 0.063 0.000 1.056 192 V CA 2.593 64.917 62.300 0.040 0.000 1.022 192 V CB -0.846 30.985 31.823 0.013 0.000 0.641 192 V HN 0.753 nan 8.190 nan 0.000 0.445 193 Q N 0.446 120.282 119.800 0.060 0.000 2.124 193 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 193 Q C 2.070 178.125 176.000 0.092 0.000 0.977 193 Q CA 2.170 58.011 55.803 0.064 0.000 0.850 193 Q CB -0.656 28.111 28.738 0.049 0.000 0.901 193 Q HN 0.596 nan 8.270 nan 0.000 0.429 194 A N 0.164 123.061 122.820 0.129 0.000 1.902 194 A HA -0.133 4.189 4.320 0.005 0.000 0.217 194 A C 2.022 179.687 177.584 0.135 0.000 1.181 194 A CA 1.524 53.665 52.037 0.173 0.000 0.623 194 A CB -0.841 18.354 19.000 0.324 0.000 0.818 194 A HN 0.468 nan 8.150 nan 0.000 0.443 195 L N -0.371 120.925 121.223 0.121 0.000 2.093 195 L HA -0.126 4.217 4.340 0.005 0.000 0.208 195 L C 2.459 179.444 176.870 0.192 0.000 1.085 195 L CA 1.915 56.829 54.840 0.123 0.000 0.755 195 L CB -0.798 41.341 42.059 0.134 0.000 0.904 195 L HN 0.467 nan 8.230 nan 0.000 0.435 196 C N -0.378 119.023 119.300 0.168 0.000 2.413 196 C HA -0.191 4.272 4.460 0.005 0.000 0.276 196 C C 3.003 178.070 174.990 0.129 0.000 1.248 196 C CA 0.793 59.905 59.018 0.157 0.000 1.742 196 C CB -1.648 26.141 27.740 0.081 0.000 2.017 196 C HN 0.715 nan 8.230 nan 0.000 0.481 197 A N 0.064 122.946 122.820 0.103 0.000 1.972 197 A HA -0.087 4.236 4.320 0.005 0.000 0.219 197 A C 2.248 179.948 177.584 0.193 0.000 1.169 197 A CA 2.072 54.165 52.037 0.093 0.000 0.635 197 A CB -0.623 18.419 19.000 0.071 0.000 0.810 197 A HN 0.396 nan 8.150 nan 0.000 0.446 198 V N -1.425 118.580 119.914 0.151 0.000 2.237 198 V HA -0.314 3.808 4.120 0.005 0.000 0.245 198 V C 2.332 178.480 176.094 0.091 0.000 1.046 198 V CA 2.167 64.528 62.300 0.101 0.000 1.007 198 V CB -1.177 30.568 31.823 -0.130 0.000 0.638 198 V HN 0.690 nan 8.190 nan 0.000 0.445 199 Y N 0.479 120.769 120.300 -0.017 0.000 2.274 199 Y HA -0.198 4.355 4.550 0.004 0.000 0.290 199 Y C 2.535 178.183 175.900 -0.422 0.000 1.145 199 Y CA 1.526 59.333 58.100 -0.487 0.000 1.203 199 Y CB -0.308 37.902 38.460 -0.416 0.000 0.984 199 Y HN 0.335 nan 8.280 nan 0.000 0.533 200 E N -0.863 119.346 120.200 0.015 0.000 2.401 200 E HA -0.202 4.151 4.350 0.005 0.000 0.199 200 E C 1.345 177.971 176.600 0.044 0.000 1.023 200 E CA 0.744 57.138 56.400 -0.010 0.000 0.859 200 E CB -0.181 29.509 29.700 -0.017 0.000 0.780 200 E HN 0.655 nan 8.360 nan 0.000 0.523 201 H N -1.251 117.884 119.070 0.108 0.000 2.457 201 H HA -0.164 4.394 4.556 0.005 0.000 0.297 201 H C 1.328 176.871 175.328 0.359 0.000 1.092 201 H CA 1.843 58.033 56.048 0.237 0.000 1.309 201 H CB -0.081 29.884 29.762 0.339 0.000 1.382 201 H HN 0.526 nan 8.280 nan 0.000 0.535 202 W N -2.399 119.013 121.300 0.186 0.000 1.952 202 W HA 0.412 5.074 4.660 0.004 0.000 0.236 202 W C -1.364 175.229 176.519 0.123 0.000 0.880 202 W CA -0.153 57.274 57.345 0.137 0.000 1.095 202 W CB 0.453 29.996 29.460 0.139 0.000 0.933 202 W HN -0.298 nan 8.180 nan 0.000 0.553 203 V N 3.973 123.676 119.914 -0.352 0.000 2.370 203 V HA 0.423 4.546 4.120 0.005 0.000 0.283 203 V C -1.942 174.077 176.094 -0.125 0.000 1.023 203 V CA -2.100 60.030 62.300 -0.284 0.000 0.857 203 V CB 1.071 32.632 31.823 -0.436 0.000 0.985 203 V HN -0.255 nan 8.190 nan 0.000 0.443 204 P HA 0.094 nan 4.420 nan 0.000 0.265 204 P C 0.598 177.865 177.300 -0.054 0.000 1.187 204 P CA -0.211 62.865 63.100 -0.039 0.000 0.766 204 P CB 0.642 32.329 31.700 -0.022 0.000 0.820 205 R N 3.868 124.343 120.500 -0.041 0.000 2.127 205 R HA -0.178 4.165 4.340 0.005 0.000 0.238 205 R C 1.788 178.062 176.300 -0.043 0.000 1.134 205 R CA 1.728 57.803 56.100 -0.041 0.000 0.975 205 R CB -0.817 29.466 30.300 -0.028 0.000 0.865 205 R HN 0.553 nan 8.270 nan 0.000 0.447 206 E N 0.313 120.490 120.200 -0.039 0.000 2.338 206 E HA -0.172 4.180 4.350 0.005 0.000 0.197 206 E C 0.605 177.174 176.600 -0.052 0.000 1.007 206 E CA 1.044 57.420 56.400 -0.040 0.000 0.849 206 E CB -0.110 29.571 29.700 -0.032 0.000 0.774 206 E HN 0.332 nan 8.360 nan 0.000 0.506 207 K N 0.658 121.021 120.400 -0.061 0.000 2.404 207 K HA 0.268 4.591 4.320 0.005 0.000 0.194 207 K C 0.407 176.948 176.600 -0.098 0.000 1.023 207 K CA -0.001 56.240 56.287 -0.077 0.000 1.094 207 K CB 0.524 32.980 32.500 -0.074 0.000 0.841 207 K HN 0.165 nan 8.250 nan 0.000 0.523 208 I N 2.466 122.981 120.570 -0.091 0.000 2.307 208 I HA 0.170 4.343 4.170 0.005 0.000 0.289 208 I C -0.208 175.867 176.117 -0.070 0.000 1.021 208 I CA -0.481 60.759 61.300 -0.099 0.000 1.224 208 I CB 0.870 38.818 38.000 -0.087 0.000 1.376 208 I HN -0.160 nan 8.210 nan 0.000 0.470 209 L N 6.414 127.596 121.223 -0.068 0.000 2.292 209 L HA 0.448 4.791 4.340 0.005 0.000 0.284 209 L C 0.303 177.149 176.870 -0.040 0.000 1.065 209 L CA -0.375 54.434 54.840 -0.051 0.000 0.806 209 L CB 1.565 43.593 42.059 -0.052 0.000 1.175 209 L HN 0.603 nan 8.230 nan 0.000 0.431 210 T N -0.846 113.688 114.554 -0.034 0.000 2.807 210 T HA 0.703 5.056 4.350 0.005 0.000 0.279 210 T C -0.117 174.561 174.700 -0.036 0.000 0.993 210 T CA -0.651 61.430 62.100 -0.031 0.000 0.970 210 T CB 1.891 70.744 68.868 -0.024 0.000 0.950 210 T HN 0.685 nan 8.240 nan 0.000 0.441 211 T N -0.138 114.389 114.554 -0.045 0.000 2.716 211 T HA 0.619 4.971 4.350 0.005 0.000 0.286 211 T C -0.188 174.460 174.700 -0.087 0.000 1.052 211 T CA -1.032 61.037 62.100 -0.051 0.000 1.024 211 T CB 0.883 69.728 68.868 -0.038 0.000 1.349 211 T HN 0.792 nan 8.240 nan 0.000 0.525 212 N N -0.213 118.424 118.700 -0.106 0.000 2.381 212 N HA 0.197 4.940 4.740 0.005 0.000 0.254 212 N C 1.063 176.380 175.510 -0.323 0.000 1.264 212 N CA 0.074 52.996 53.050 -0.213 0.000 0.942 212 N CB -0.444 37.928 38.487 -0.192 0.000 1.190 212 N HN 0.647 nan 8.380 nan 0.000 0.495 213 T N -0.459 113.720 114.554 -0.626 0.000 2.759 213 T HA -0.132 4.220 4.350 0.005 0.000 0.269 213 T C 1.124 175.561 174.700 -0.440 0.000 1.042 213 T CA 1.658 63.341 62.100 -0.695 0.000 1.140 213 T CB -0.428 67.716 68.868 -1.208 0.000 0.864 213 T HN 0.691 nan 8.240 nan 0.000 0.455 214 W N 1.120 122.422 121.300 0.004 0.000 2.494 214 W HA 0.147 4.810 4.660 0.004 0.000 0.286 214 W C 2.807 179.328 176.519 0.003 0.000 1.218 214 W CA -0.083 57.263 57.345 0.002 0.000 1.313 214 W CB -0.538 28.922 29.460 0.000 0.000 1.105 214 W HN 0.040 nan 8.180 nan 0.000 0.561 215 S N 0.468 116.256 115.700 0.146 0.000 2.382 215 S HA -0.245 4.227 4.470 0.005 0.000 0.228 215 S C 1.947 176.579 174.600 0.054 0.000 1.027 215 S CA 1.706 59.954 58.200 0.081 0.000 0.991 215 S CB -0.680 62.542 63.200 0.036 0.000 0.823 215 S HN 0.284 nan 8.310 nan 0.000 0.469 216 S N 1.191 116.904 115.700 0.022 0.000 2.345 216 S HA -0.130 4.343 4.470 0.005 0.000 0.220 216 S C 1.802 176.432 174.600 0.050 0.000 1.031 216 S CA 1.239 59.454 58.200 0.025 0.000 0.996 216 S CB -0.360 62.829 63.200 -0.019 0.000 0.882 216 S HN 0.541 nan 8.310 nan 0.000 0.445 217 E N 0.290 120.530 120.200 0.066 0.000 2.070 217 E HA -0.185 4.168 4.350 0.005 0.000 0.197 217 E C 2.060 178.704 176.600 0.074 0.000 1.004 217 E CA 1.488 57.938 56.400 0.083 0.000 0.805 217 E CB -0.301 29.489 29.700 0.150 0.000 0.744 217 E HN 0.378 nan 8.360 nan 0.000 0.451 218 L N 0.817 122.093 121.223 0.089 0.000 2.056 218 L HA -0.111 4.232 4.340 0.005 0.000 0.207 218 L C 2.153 179.047 176.870 0.039 0.000 1.078 218 L CA 1.655 56.530 54.840 0.058 0.000 0.749 218 L CB -0.521 41.580 42.059 0.069 0.000 0.901 218 L HN -0.073 nan 8.230 nan 0.000 0.433 219 S N -0.304 115.428 115.700 0.054 0.000 2.374 219 S HA -0.257 4.216 4.470 0.005 0.000 0.227 219 S C 1.946 176.613 174.600 0.112 0.000 1.037 219 S CA 1.681 59.914 58.200 0.055 0.000 1.024 219 S CB -0.325 62.920 63.200 0.075 0.000 0.861 219 S HN 0.402 nan 8.310 nan 0.000 0.456 220 K N 1.762 122.246 120.400 0.140 0.000 2.025 220 K HA 0.059 4.382 4.320 0.005 0.000 0.207 220 K C 1.829 178.477 176.600 0.080 0.000 1.049 220 K CA 1.309 57.691 56.287 0.160 0.000 0.933 220 K CB -0.773 31.726 32.500 -0.003 0.000 0.714 220 K HN 0.337 nan 8.250 nan 0.000 0.438 221 L N 0.131 121.363 121.223 0.015 0.000 2.012 221 L HA -0.162 4.181 4.340 0.005 0.000 0.210 221 L C 2.531 179.333 176.870 -0.112 0.000 1.073 221 L CA 1.478 56.288 54.840 -0.050 0.000 0.748 221 L CB -0.768 41.251 42.059 -0.067 0.000 0.891 221 L HN 0.289 nan 8.230 nan 0.000 0.431 222 A N 0.025 122.797 122.820 -0.080 0.000 1.902 222 A HA -0.162 4.161 4.320 0.005 0.000 0.217 222 A C 2.560 180.158 177.584 0.023 0.000 1.181 222 A CA 1.745 53.748 52.037 -0.057 0.000 0.623 222 A CB -0.768 18.227 19.000 -0.008 0.000 0.818 222 A HN 0.402 nan 8.150 nan 0.000 0.443 223 A N 0.220 123.027 122.820 -0.021 0.000 1.883 223 A HA -0.238 4.084 4.320 0.005 0.000 0.217 223 A C 1.951 179.522 177.584 -0.022 0.000 1.186 223 A CA 2.120 54.132 52.037 -0.041 0.000 0.624 223 A CB -0.700 18.300 19.000 0.000 0.000 0.822 223 A HN 0.534 nan 8.150 nan 0.000 0.444 224 N N 0.071 118.755 118.700 -0.025 0.000 2.188 224 N HA -0.026 4.717 4.740 0.005 0.000 0.184 224 N C 1.809 177.072 175.510 -0.412 0.000 1.018 224 N CA 1.493 54.451 53.050 -0.153 0.000 0.858 224 N CB -0.513 37.980 38.487 0.009 0.000 0.989 224 N HN 0.455 nan 8.380 nan 0.000 0.426 225 A N -0.254 122.388 122.820 -0.297 0.000 1.930 225 A HA -0.058 4.265 4.320 0.005 0.000 0.217 225 A C 1.931 179.439 177.584 -0.126 0.000 1.175 225 A CA 0.900 52.707 52.037 -0.383 0.000 0.627 225 A CB -0.804 17.659 19.000 -0.895 0.000 0.815 225 A HN 0.197 nan 8.150 nan 0.000 0.443 226 F N -0.091 119.769 119.950 -0.150 0.000 2.146 226 F HA -0.068 4.462 4.527 0.004 0.000 0.298 226 F C 2.092 177.838 175.800 -0.090 0.000 1.096 226 F CA 1.306 59.316 58.000 0.016 0.000 1.275 226 F CB -0.390 38.610 39.000 -0.001 0.000 1.008 226 F HN 0.098 nan 8.300 nan 0.000 0.480 227 L N -0.760 120.416 121.223 -0.078 0.000 2.005 227 L HA -0.190 4.153 4.340 0.005 0.000 0.207 227 L C 2.738 179.492 176.870 -0.193 0.000 1.072 227 L CA 1.258 56.001 54.840 -0.162 0.000 0.744 227 L CB -1.123 40.788 42.059 -0.246 0.000 0.895 227 L HN 0.098 nan 8.230 nan 0.000 0.433 228 A N -0.513 121.826 122.820 -0.802 0.000 1.908 228 A HA -0.322 4.001 4.320 0.005 0.000 0.218 228 A C 2.270 179.728 177.584 -0.210 0.000 1.181 228 A CA 2.116 53.647 52.037 -0.844 0.000 0.627 228 A CB -0.713 17.558 19.000 -1.216 0.000 0.818 228 A HN 0.526 nan 8.150 nan 0.000 0.445 229 Q N -0.539 119.209 119.800 -0.087 0.000 2.135 229 Q HA -0.216 4.127 4.340 0.005 0.000 0.204 229 Q C 2.264 178.288 176.000 0.041 0.000 0.981 229 Q CA 1.663 57.475 55.803 0.016 0.000 0.856 229 Q CB -0.121 28.630 28.738 0.021 0.000 0.902 229 Q HN 0.691 nan 8.270 nan 0.000 0.425 230 R N -0.154 120.395 120.500 0.083 0.000 2.105 230 R HA -0.134 4.209 4.340 0.005 0.000 0.239 230 R C 2.274 178.662 176.300 0.147 0.000 1.135 230 R CA 1.645 57.825 56.100 0.133 0.000 0.967 230 R CB -0.293 30.135 30.300 0.213 0.000 0.861 230 R HN 0.372 nan 8.270 nan 0.000 0.442 231 I N -0.120 120.559 120.570 0.183 0.000 2.233 231 I HA -0.211 3.962 4.170 0.005 0.000 0.243 231 I C 2.206 178.437 176.117 0.190 0.000 1.093 231 I CA 1.097 62.512 61.300 0.192 0.000 1.380 231 I CB -0.214 37.956 38.000 0.283 0.000 1.067 231 I HN 0.031 nan 8.210 nan 0.000 0.413 232 S N 0.241 116.077 115.700 0.227 0.000 2.382 232 S HA -0.147 4.326 4.470 0.005 0.000 0.228 232 S C 2.239 176.890 174.600 0.085 0.000 1.027 232 S CA 1.523 59.827 58.200 0.174 0.000 0.991 232 S CB -0.147 63.172 63.200 0.197 0.000 0.823 232 S HN 0.364 nan 8.310 nan 0.000 0.469 233 S N 1.264 116.999 115.700 0.058 0.000 2.355 233 S HA -0.012 4.461 4.470 0.005 0.000 0.222 233 S C 1.805 176.428 174.600 0.039 0.000 1.031 233 S CA 0.881 59.094 58.200 0.023 0.000 0.993 233 S CB -0.309 62.895 63.200 0.005 0.000 0.859 233 S HN 0.369 nan 8.310 nan 0.000 0.453 234 I N 2.638 123.242 120.570 0.056 0.000 2.394 234 I HA -0.093 4.079 4.170 0.005 0.000 0.251 234 I C 1.662 177.808 176.117 0.047 0.000 1.136 234 I CA 0.990 62.319 61.300 0.049 0.000 1.425 234 I CB -0.379 37.652 38.000 0.052 0.000 1.079 234 I HN 0.119 nan 8.210 nan 0.000 0.425 235 N N 0.086 118.821 118.700 0.057 0.000 2.166 235 N HA -0.170 4.573 4.740 0.005 0.000 0.186 235 N C 2.144 177.697 175.510 0.071 0.000 1.019 235 N CA 1.600 54.681 53.050 0.051 0.000 0.856 235 N CB -0.551 37.964 38.487 0.047 0.000 0.993 235 N HN 0.522 nan 8.380 nan 0.000 0.426 236 S N 0.709 116.455 115.700 0.077 0.000 2.383 236 S HA -0.069 4.403 4.470 0.005 0.000 0.229 236 S C 1.886 176.524 174.600 0.065 0.000 1.030 236 S CA 0.661 58.910 58.200 0.082 0.000 1.002 236 S CB -0.295 62.924 63.200 0.032 0.000 0.829 236 S HN 0.126 nan 8.310 nan 0.000 0.467 237 I N 3.079 123.676 120.570 0.046 0.000 2.439 237 I HA -0.079 4.094 4.170 0.005 0.000 0.251 237 I C 2.961 179.104 176.117 0.042 0.000 1.139 237 I CA 1.382 62.704 61.300 0.037 0.000 1.438 237 I CB -1.795 36.222 38.000 0.028 0.000 1.085 237 I HN 0.625 nan 8.210 nan 0.000 0.427 238 S N 1.860 117.587 115.700 0.045 0.000 2.370 238 S HA -0.184 4.289 4.470 0.005 0.000 0.226 238 S C 2.290 176.923 174.600 0.055 0.000 1.033 238 S CA 1.249 59.474 58.200 0.042 0.000 1.011 238 S CB -0.594 62.624 63.200 0.031 0.000 0.852 238 S HN 0.386 nan 8.310 nan 0.000 0.457 239 A N 1.888 124.755 122.820 0.077 0.000 1.877 239 A HA 0.147 4.470 4.320 0.005 0.000 0.216 239 A C 2.378 180.010 177.584 0.080 0.000 1.186 239 A CA 1.434 53.531 52.037 0.100 0.000 0.620 239 A CB -0.956 18.167 19.000 0.205 0.000 0.822 239 A HN 0.541 nan 8.150 nan 0.000 0.443 240 L N -0.776 120.486 121.223 0.065 0.000 2.083 240 L HA -0.263 4.080 4.340 0.005 0.000 0.209 240 L C 2.691 179.584 176.870 0.037 0.000 1.083 240 L CA 1.277 56.144 54.840 0.044 0.000 0.752 240 L CB -0.433 41.645 42.059 0.031 0.000 0.899 240 L HN 0.543 nan 8.230 nan 0.000 0.433 241 C N -0.267 119.056 119.300 0.038 0.000 2.462 241 C HA -0.145 4.318 4.460 0.005 0.000 0.278 241 C C 2.543 177.555 174.990 0.036 0.000 1.253 241 C CA 0.584 59.621 59.018 0.032 0.000 1.713 241 C CB -0.726 27.032 27.740 0.030 0.000 2.049 241 C HN 0.519 nan 8.230 nan 0.000 0.477 242 E N 0.957 121.183 120.200 0.044 0.000 2.147 242 E HA -0.235 4.118 4.350 0.005 0.000 0.199 242 E C 2.148 178.774 176.600 0.044 0.000 1.005 242 E CA 1.592 58.021 56.400 0.048 0.000 0.810 242 E CB -0.230 29.503 29.700 0.056 0.000 0.736 242 E HN 0.704 nan 8.360 nan 0.000 0.460 243 A N 0.451 123.296 122.820 0.042 0.000 2.123 243 A HA -0.063 4.260 4.320 0.005 0.000 0.214 243 A C 2.156 179.758 177.584 0.029 0.000 1.152 243 A CA 1.489 53.548 52.037 0.037 0.000 0.728 243 A CB -0.177 18.846 19.000 0.038 0.000 0.814 243 A HN 0.358 nan 8.150 nan 0.000 0.464 244 T N -6.479 108.091 114.554 0.028 0.000 2.955 244 T HA 0.437 4.790 4.350 0.005 0.000 0.251 244 T C 1.419 176.131 174.700 0.021 0.000 1.002 244 T CA 1.087 63.200 62.100 0.022 0.000 0.970 244 T CB 0.464 69.344 68.868 0.019 0.000 1.091 244 T HN 1.550 nan 8.240 nan 0.000 0.495 245 G N 1.679 110.493 108.800 0.023 0.000 2.175 245 G HA2 -0.013 3.949 3.960 0.005 0.000 0.244 245 G HA3 -0.013 3.949 3.960 0.005 0.000 0.244 245 G C 0.403 175.313 174.900 0.016 0.000 0.982 245 G CA -0.065 45.047 45.100 0.021 0.000 0.641 245 G HN 1.180 nan 8.290 nan 0.000 0.527 246 A N -0.144 122.686 122.820 0.016 0.000 2.466 246 A HA 0.525 4.847 4.320 0.005 0.000 0.238 246 A C 0.165 177.757 177.584 0.013 0.000 1.074 246 A CA 1.062 53.107 52.037 0.013 0.000 0.774 246 A CB 0.332 19.341 19.000 0.015 0.000 1.015 246 A HN 0.721 nan 8.150 nan 0.000 0.498 247 D N 0.678 121.082 120.400 0.008 0.000 2.308 247 D HA 0.352 4.995 4.640 0.005 0.000 0.242 247 D C 0.636 176.939 176.300 0.006 0.000 1.059 247 D CA -0.404 53.598 54.000 0.003 0.000 0.830 247 D CB 1.665 42.459 40.800 -0.010 0.000 1.161 247 D HN 0.145 nan 8.370 nan 0.000 0.494 248 V N 4.080 124.000 119.914 0.010 0.000 2.490 248 V HA -0.138 3.985 4.120 0.005 0.000 0.250 248 V C 1.728 177.827 176.094 0.008 0.000 1.061 248 V CA 1.693 64.000 62.300 0.013 0.000 1.064 248 V CB -0.313 31.521 31.823 0.018 0.000 0.670 248 V HN 0.614 nan 8.190 nan 0.000 0.461 249 E N -0.197 120.003 120.200 0.000 0.000 2.106 249 E HA -0.208 4.144 4.350 0.005 0.000 0.192 249 E C 2.147 178.747 176.600 0.000 0.000 0.984 249 E CA 1.393 57.791 56.400 -0.003 0.000 0.806 249 E CB -0.102 29.590 29.700 -0.014 0.000 0.750 249 E HN 0.741 nan 8.360 nan 0.000 0.458 250 E N 0.346 120.544 120.200 -0.002 0.000 2.047 250 E HA -0.119 4.233 4.350 0.005 0.000 0.191 250 E C 2.272 178.877 176.600 0.007 0.000 0.987 250 E CA 1.061 57.461 56.400 0.001 0.000 0.799 250 E CB 0.030 29.729 29.700 -0.002 0.000 0.752 250 E HN 0.031 nan 8.360 nan 0.000 0.449 251 V N 1.581 121.501 119.914 0.009 0.000 2.343 251 V HA -0.277 3.846 4.120 0.005 0.000 0.247 251 V C 2.375 178.480 176.094 0.017 0.000 1.051 251 V CA 1.815 64.123 62.300 0.013 0.000 1.036 251 V CB -0.783 31.049 31.823 0.015 0.000 0.654 251 V HN 0.306 nan 8.190 nan 0.000 0.451 252 A N 0.095 122.926 122.820 0.019 0.000 1.883 252 A HA -0.257 4.065 4.320 0.005 0.000 0.217 252 A C 2.415 180.014 177.584 0.025 0.000 1.186 252 A CA 2.689 54.741 52.037 0.025 0.000 0.624 252 A CB -1.105 17.909 19.000 0.024 0.000 0.822 252 A HN 0.518 nan 8.150 nan 0.000 0.444 253 T N 0.410 114.976 114.554 0.019 0.000 2.684 253 T HA -0.051 4.302 4.350 0.005 0.000 0.267 253 T C 2.216 176.927 174.700 0.019 0.000 1.036 253 T CA 1.747 63.858 62.100 0.018 0.000 1.148 253 T CB -0.534 68.341 68.868 0.013 0.000 0.863 253 T HN 0.623 nan 8.240 nan 0.000 0.436 254 A N 2.010 124.839 122.820 0.016 0.000 1.877 254 A HA -0.036 4.286 4.320 0.005 0.000 0.216 254 A C 2.385 179.980 177.584 0.018 0.000 1.186 254 A CA 1.664 53.710 52.037 0.015 0.000 0.620 254 A CB -0.837 18.171 19.000 0.013 0.000 0.822 254 A HN 0.716 nan 8.150 nan 0.000 0.443 255 I N -2.495 118.088 120.570 0.022 0.000 2.252 255 I HA -0.010 4.162 4.170 0.005 0.000 0.245 255 I C 2.121 178.256 176.117 0.029 0.000 1.102 255 I CA 1.672 62.986 61.300 0.025 0.000 1.385 255 I CB -0.932 37.084 38.000 0.027 0.000 1.064 255 I HN 0.160 nan 8.210 nan 0.000 0.414 256 G N 0.982 109.801 108.800 0.033 0.000 2.598 256 G HA2 -0.029 3.934 3.960 0.005 0.000 0.215 256 G HA3 -0.029 3.934 3.960 0.005 0.000 0.215 256 G C 1.568 176.486 174.900 0.030 0.000 1.131 256 G CA 0.285 45.408 45.100 0.037 0.000 0.785 256 G HN 0.387 nan 8.290 nan 0.000 0.539 257 M N 0.344 119.959 119.600 0.024 0.000 2.492 257 M HA 0.076 4.558 4.480 0.005 0.000 0.262 257 M C 0.534 176.845 176.300 0.018 0.000 1.090 257 M CA 0.163 55.475 55.300 0.020 0.000 1.110 257 M CB 0.208 32.818 32.600 0.017 0.000 1.407 257 M HN -0.018 nan 8.290 nan 0.000 0.470 258 D N 1.520 121.931 120.400 0.020 0.000 2.363 258 D HA -0.029 4.613 4.640 0.005 0.000 0.263 258 D C 0.673 176.984 176.300 0.020 0.000 1.258 258 D CA 0.508 54.519 54.000 0.018 0.000 0.907 258 D CB 0.854 41.666 40.800 0.020 0.000 1.107 258 D HN 0.328 nan 8.370 nan 0.000 0.495 259 Q N 2.862 122.671 119.800 0.016 0.000 2.291 259 Q HA -0.128 4.215 4.340 0.005 0.000 0.206 259 Q C 1.650 177.658 176.000 0.014 0.000 0.976 259 Q CA 0.879 56.690 55.803 0.014 0.000 0.875 259 Q CB 0.302 29.046 28.738 0.009 0.000 0.927 259 Q HN 0.451 nan 8.270 nan 0.000 0.450 260 R N -0.131 120.379 120.500 0.016 0.000 2.148 260 R HA -0.013 4.330 4.340 0.005 0.000 0.223 260 R C 1.930 178.248 176.300 0.029 0.000 1.088 260 R CA 0.872 56.984 56.100 0.019 0.000 0.985 260 R CB 0.032 30.344 30.300 0.019 0.000 0.880 260 R HN 0.257 nan 8.270 nan 0.000 0.451 261 I N -0.389 120.201 120.570 0.033 0.000 2.385 261 I HA 0.101 4.274 4.170 0.005 0.000 0.244 261 I C 0.992 177.136 176.117 0.046 0.000 1.089 261 I CA 0.665 61.992 61.300 0.045 0.000 1.410 261 I CB -0.263 37.763 38.000 0.043 0.000 1.117 261 I HN 0.291 nan 8.210 nan 0.000 0.429 262 G N 2.105 110.928 108.800 0.038 0.000 2.712 262 G HA2 -0.223 3.739 3.960 0.005 0.000 0.686 262 G HA3 -0.223 3.739 3.960 0.005 0.000 0.686 262 G C -0.117 174.815 174.900 0.052 0.000 1.321 262 G CA -0.015 45.108 45.100 0.038 0.000 0.813 262 G HN 0.460 nan 8.290 nan 0.000 0.599 263 N N -0.673 118.058 118.700 0.053 0.000 2.270 263 N HA 0.134 4.877 4.740 0.005 0.000 0.198 263 N C 0.383 175.948 175.510 0.091 0.000 1.117 263 N CA 0.224 53.311 53.050 0.062 0.000 0.845 263 N CB 0.477 38.992 38.487 0.047 0.000 0.980 263 N HN 0.534 nan 8.380 nan 0.000 0.486 264 K N 0.303 120.775 120.400 0.119 0.000 2.098 264 K HA 0.255 4.578 4.320 0.005 0.000 0.258 264 K C -0.304 176.495 176.600 0.332 0.000 0.973 264 K CA -0.818 55.593 56.287 0.206 0.000 0.898 264 K CB 0.382 32.993 32.500 0.185 0.000 1.057 264 K HN 0.020 nan 8.250 nan 0.000 0.447 265 F N 0.320 120.302 119.950 0.053 0.000 3.071 265 F HA -0.211 4.318 4.527 0.004 0.000 0.295 265 F C 0.181 176.019 175.800 0.064 0.000 0.919 265 F CA 0.348 58.390 58.000 0.070 0.000 1.050 265 F CB -1.538 37.513 39.000 0.085 0.000 1.040 265 F HN 0.431 nan 8.300 nan 0.000 0.692 266 L N -0.592 120.700 121.223 0.116 0.000 3.288 266 L HA 0.217 4.559 4.340 0.005 0.000 0.293 266 L C 0.570 177.454 176.870 0.024 0.000 1.294 266 L CA -0.364 54.519 54.840 0.072 0.000 1.006 266 L CB 0.588 42.692 42.059 0.075 0.000 1.407 266 L HN -0.070 nan 8.230 nan 0.000 0.592 267 K N 2.207 122.594 120.400 -0.021 0.000 2.268 267 K HA 0.550 4.872 4.320 0.005 0.000 0.276 267 K C 0.280 176.858 176.600 -0.037 0.000 1.080 267 K CA -0.110 56.153 56.287 -0.039 0.000 0.910 267 K CB 0.999 33.454 32.500 -0.076 0.000 1.163 267 K HN 0.189 nan 8.250 nan 0.000 0.465 268 A N 3.151 125.961 122.820 -0.017 0.000 2.507 268 A HA 0.427 4.749 4.320 0.005 0.000 0.235 268 A C -0.265 177.290 177.584 -0.049 0.000 1.070 268 A CA 0.424 52.450 52.037 -0.018 0.000 0.768 268 A CB -0.022 18.974 19.000 -0.007 0.000 1.011 268 A HN 0.915 nan 8.150 nan 0.000 0.502 269 S N -0.379 115.279 115.700 -0.071 0.000 2.587 269 S HA 0.345 4.818 4.470 0.005 0.000 0.269 269 S C 0.357 174.833 174.600 -0.205 0.000 1.154 269 S CA 0.057 58.181 58.200 -0.126 0.000 0.824 269 S CB 0.881 64.028 63.200 -0.088 0.000 1.118 269 S HN 1.838 nan 8.310 nan 0.000 0.462 270 V N 0.756 120.462 119.914 -0.347 0.000 2.688 270 V HA 0.359 4.482 4.120 0.005 0.000 0.256 270 V C 0.946 176.888 176.094 -0.254 0.000 1.084 270 V CA 2.446 64.464 62.300 -0.470 0.000 1.103 270 V CB -0.517 30.879 31.823 -0.712 0.000 0.688 270 V HN 1.951 nan 8.190 nan 0.000 0.480 271 G N -0.749 107.939 108.800 -0.187 0.000 2.343 271 G HA2 0.244 4.207 3.960 0.005 0.000 0.298 271 G HA3 0.244 4.207 3.960 0.005 0.000 0.298 271 G C -0.777 174.055 174.900 -0.112 0.000 1.644 271 G CA -0.452 44.529 45.100 -0.199 0.000 0.958 271 G HN 0.861 nan 8.290 nan 0.000 0.702 272 F N 1.132 121.090 119.950 0.013 0.000 2.529 272 F HA 0.718 5.248 4.527 0.005 0.000 0.365 272 F C 0.719 176.542 175.800 0.038 0.000 1.102 272 F CA -0.292 57.748 58.000 0.067 0.000 1.271 272 F CB 0.756 39.885 39.000 0.215 0.000 1.120 272 F HN 0.723 nan 8.300 nan 0.000 0.579 273 G N 0.713 109.688 108.800 0.291 0.000 3.212 273 G HA2 0.705 4.668 3.960 0.005 0.000 0.188 273 G HA3 0.705 4.668 3.960 0.005 0.000 0.188 273 G C -0.256 174.563 174.900 -0.136 0.000 1.254 273 G CA -0.698 44.481 45.100 0.132 0.000 0.957 273 G HN 1.685 nan 8.290 nan 0.000 0.596 274 G N -1.822 106.566 108.800 -0.688 0.000 2.690 274 G HA2 0.233 4.196 3.960 0.005 0.000 0.686 274 G HA3 0.233 4.196 3.960 0.005 0.000 0.686 274 G C 0.947 175.440 174.900 -0.679 0.000 1.277 274 G CA 0.625 44.788 45.100 -1.563 0.000 0.799 274 G HN 1.820 nan 8.290 nan 0.000 0.613 275 S N -1.591 113.742 115.700 -0.612 0.000 2.447 275 S HA -0.048 4.424 4.470 0.005 0.000 0.233 275 S C 1.957 176.465 174.600 -0.153 0.000 1.006 275 S CA 2.253 60.280 58.200 -0.288 0.000 0.957 275 S CB -0.112 62.945 63.200 -0.239 0.000 0.773 275 S HN 1.220 nan 8.310 nan 0.000 0.507 276 C N -0.464 118.743 119.300 -0.155 0.000 2.800 276 C HA 0.471 4.934 4.460 0.005 0.000 0.379 276 C C 2.104 177.183 174.990 0.148 0.000 1.304 276 C CA -0.600 58.415 59.018 -0.006 0.000 1.960 276 C CB -1.200 26.539 27.740 -0.002 0.000 2.599 276 C HN 0.444 nan 8.230 nan 0.000 0.578 277 F N 2.283 122.191 119.950 -0.070 0.000 2.065 277 F HA -0.211 4.319 4.527 0.004 0.000 0.298 277 F C 2.669 178.466 175.800 -0.005 0.000 1.112 277 F CA 2.046 59.975 58.000 -0.119 0.000 1.212 277 F CB -1.320 37.461 39.000 -0.364 0.000 0.975 277 F HN 0.361 nan 8.300 nan 0.000 0.476 278 Q N 0.970 120.983 119.800 0.354 0.000 2.050 278 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 278 Q C 2.208 178.296 176.000 0.147 0.000 0.980 278 Q CA 2.269 58.245 55.803 0.288 0.000 0.840 278 Q CB -0.253 28.633 28.738 0.246 0.000 0.898 278 Q HN 0.540 nan 8.270 nan 0.000 0.424 279 K N -0.649 119.815 120.400 0.106 0.000 2.148 279 K HA -0.157 4.165 4.320 0.005 0.000 0.204 279 K C 1.088 177.717 176.600 0.047 0.000 1.050 279 K CA 1.700 58.022 56.287 0.060 0.000 0.942 279 K CB -0.040 32.483 32.500 0.038 0.000 0.724 279 K HN 0.151 nan 8.250 nan 0.000 0.446 280 D N 0.974 121.405 120.400 0.052 0.000 2.194 280 D HA -0.067 4.576 4.640 0.005 0.000 0.204 280 D C 2.044 178.333 176.300 -0.018 0.000 0.964 280 D CA 0.779 54.791 54.000 0.019 0.000 0.846 280 D CB 0.019 40.836 40.800 0.027 0.000 0.962 280 D HN 0.073 nan 8.370 nan 0.000 0.490 281 V N 0.845 120.755 119.914 -0.007 0.000 2.379 281 V HA -0.144 3.979 4.120 0.005 0.000 0.245 281 V C 2.532 178.653 176.094 0.045 0.000 1.044 281 V CA 0.953 63.242 62.300 -0.018 0.000 1.036 281 V CB -0.353 31.496 31.823 0.044 0.000 0.664 281 V HN 0.195 nan 8.190 nan 0.000 0.453 282 L N 0.618 121.883 121.223 0.071 0.000 2.083 282 L HA -0.173 4.169 4.340 0.005 0.000 0.209 282 L C 2.551 179.476 176.870 0.091 0.000 1.083 282 L CA 1.727 56.618 54.840 0.085 0.000 0.752 282 L CB -0.748 41.351 42.059 0.067 0.000 0.899 282 L HN 0.447 nan 8.230 nan 0.000 0.433 283 N N 0.951 119.686 118.700 0.059 0.000 2.069 283 N HA -0.233 4.510 4.740 0.005 0.000 0.191 283 N C 1.828 177.390 175.510 0.087 0.000 1.031 283 N CA 1.566 54.659 53.050 0.071 0.000 0.852 283 N CB -0.295 38.212 38.487 0.033 0.000 1.018 283 N HN 0.126 nan 8.380 nan 0.000 0.423 284 L N 0.568 121.803 121.223 0.020 0.000 2.012 284 L HA -0.110 4.232 4.340 0.005 0.000 0.210 284 L C 2.370 179.270 176.870 0.051 0.000 1.073 284 L CA 1.334 56.161 54.840 -0.022 0.000 0.748 284 L CB -0.868 41.082 42.059 -0.182 0.000 0.891 284 L HN 0.069 nan 8.230 nan 0.000 0.431 285 V N -1.140 118.836 119.914 0.103 0.000 2.255 285 V HA -0.374 3.748 4.120 0.005 0.000 0.247 285 V C 2.271 178.440 176.094 0.125 0.000 1.051 285 V CA 2.277 64.664 62.300 0.145 0.000 1.018 285 V CB -1.071 30.848 31.823 0.159 0.000 0.641 285 V HN 0.598 nan 8.190 nan 0.000 0.445 286 Y N 0.422 120.739 120.300 0.029 0.000 2.128 286 Y HA -0.270 4.283 4.550 0.005 0.000 0.284 286 Y C 2.283 178.188 175.900 0.009 0.000 1.154 286 Y CA 2.012 60.121 58.100 0.014 0.000 1.149 286 Y CB -0.372 38.089 38.460 0.001 0.000 0.976 286 Y HN 0.205 nan 8.280 nan 0.000 0.505 287 L N -0.179 121.075 121.223 0.052 0.000 2.012 287 L HA -0.244 4.099 4.340 0.005 0.000 0.210 287 L C 2.398 179.223 176.870 -0.075 0.000 1.073 287 L CA 2.062 56.886 54.840 -0.027 0.000 0.748 287 L CB -1.268 40.816 42.059 0.042 0.000 0.891 287 L HN 0.449 nan 8.230 nan 0.000 0.431 288 C N -0.262 119.025 119.300 -0.022 0.000 2.413 288 C HA -0.120 4.343 4.460 0.005 0.000 0.276 288 C C 2.650 177.608 174.990 -0.053 0.000 1.248 288 C CA 0.688 59.702 59.018 -0.007 0.000 1.742 288 C CB -0.998 26.782 27.740 0.067 0.000 2.017 288 C HN 0.567 nan 8.230 nan 0.000 0.481 289 E N 0.902 121.045 120.200 -0.094 0.000 2.077 289 E HA -0.141 4.212 4.350 0.005 0.000 0.193 289 E C 2.377 178.865 176.600 -0.187 0.000 0.989 289 E CA 1.551 57.872 56.400 -0.131 0.000 0.800 289 E CB -0.543 29.066 29.700 -0.152 0.000 0.746 289 E HN 0.680 nan 8.360 nan 0.000 0.452 290 A N 0.686 123.333 122.820 -0.288 0.000 1.969 290 A HA -0.066 4.257 4.320 0.005 0.000 0.218 290 A C 2.066 179.565 177.584 -0.142 0.000 1.169 290 A CA 0.745 52.626 52.037 -0.260 0.000 0.635 290 A CB -0.337 18.463 19.000 -0.335 0.000 0.810 290 A HN 0.168 nan 8.150 nan 0.000 0.445 291 L N -0.167 120.990 121.223 -0.111 0.000 2.685 291 L HA 0.114 4.457 4.340 0.005 0.000 0.233 291 L C -0.253 176.584 176.870 -0.055 0.000 1.173 291 L CA -0.314 54.482 54.840 -0.073 0.000 0.961 291 L CB -0.432 41.591 42.059 -0.059 0.000 1.217 291 L HN 0.351 nan 8.230 nan 0.000 0.478 292 N N 1.255 119.919 118.700 -0.059 0.000 2.714 292 N HA -0.192 4.550 4.740 0.005 0.000 0.253 292 N C -0.370 175.124 175.510 -0.026 0.000 1.024 292 N CA 0.774 53.799 53.050 -0.042 0.000 0.726 292 N CB -1.217 37.248 38.487 -0.036 0.000 0.908 292 N HN 0.367 nan 8.380 nan 0.000 0.542 293 L N 0.517 121.729 121.223 -0.019 0.000 2.679 293 L HA 0.221 4.564 4.340 0.005 0.000 0.238 293 L C -1.208 175.672 176.870 0.017 0.000 1.330 293 L CA -1.273 53.569 54.840 0.003 0.000 0.935 293 L CB 1.190 43.259 42.059 0.016 0.000 1.243 293 L HN -0.077 nan 8.230 nan 0.000 0.484 294 P HA -0.113 nan 4.420 nan 0.000 0.221 294 P C 0.873 178.193 177.300 0.033 0.000 1.150 294 P CA 1.091 64.201 63.100 0.017 0.000 0.800 294 P CB 0.640 32.342 31.700 0.004 0.000 0.787 295 E N 0.069 120.283 120.200 0.024 0.000 2.077 295 E HA -0.102 4.251 4.350 0.005 0.000 0.193 295 E C 2.168 178.798 176.600 0.051 0.000 0.989 295 E CA 0.983 57.397 56.400 0.023 0.000 0.800 295 E CB -1.228 28.469 29.700 -0.004 0.000 0.746 295 E HN 0.029 nan 8.360 nan 0.000 0.452 296 V N 1.026 120.979 119.914 0.065 0.000 2.358 296 V HA -0.253 3.870 4.120 0.005 0.000 0.246 296 V C 2.217 178.467 176.094 0.260 0.000 1.047 296 V CA 1.679 64.065 62.300 0.143 0.000 1.035 296 V CB -0.893 31.026 31.823 0.159 0.000 0.658 296 V HN 0.346 nan 8.190 nan 0.000 0.452 297 A N 1.605 124.533 122.820 0.180 0.000 1.865 297 A HA -0.284 4.039 4.320 0.005 0.000 0.217 297 A C 2.379 180.064 177.584 0.168 0.000 1.191 297 A CA 2.391 54.535 52.037 0.179 0.000 0.623 297 A CB -0.592 18.466 19.000 0.097 0.000 0.826 297 A HN 0.696 nan 8.150 nan 0.000 0.444 298 R N -2.352 118.212 120.500 0.107 0.000 2.189 298 R HA -0.112 4.231 4.340 0.005 0.000 0.218 298 R C 2.015 178.335 176.300 0.033 0.000 1.074 298 R CA 1.530 57.668 56.100 0.064 0.000 0.991 298 R CB -0.701 29.619 30.300 0.034 0.000 0.883 298 R HN 0.515 nan 8.270 nan 0.000 0.457 299 Y N 0.698 120.929 120.300 -0.114 0.000 2.114 299 Y HA -0.205 4.348 4.550 0.005 0.000 0.284 299 Y C 1.455 177.132 175.900 -0.373 0.000 1.143 299 Y CA 1.804 59.720 58.100 -0.307 0.000 1.135 299 Y CB -0.302 37.882 38.460 -0.460 0.000 0.980 299 Y HN 0.054 nan 8.280 nan 0.000 0.499 300 W N -0.082 121.262 121.300 0.073 0.000 2.436 300 W HA -0.100 4.562 4.660 0.004 0.000 0.284 300 W C 2.539 179.033 176.519 -0.041 0.000 1.225 300 W CA 0.969 58.308 57.345 -0.010 0.000 1.271 300 W CB -0.494 29.005 29.460 0.065 0.000 1.114 300 W HN 0.094 nan 8.180 nan 0.000 0.559 301 Q N 0.538 120.438 119.800 0.166 0.000 2.181 301 Q HA -0.234 4.109 4.340 0.005 0.000 0.205 301 Q C 2.068 178.087 176.000 0.032 0.000 0.980 301 Q CA 1.569 57.432 55.803 0.101 0.000 0.862 301 Q CB -0.473 28.310 28.738 0.076 0.000 0.905 301 Q HN 0.138 nan 8.270 nan 0.000 0.429 302 Q N -0.613 119.153 119.800 -0.058 0.000 2.197 302 Q HA -0.118 4.225 4.340 0.005 0.000 0.207 302 Q C 2.079 178.047 176.000 -0.052 0.000 0.984 302 Q CA 1.433 57.173 55.803 -0.105 0.000 0.869 302 Q CB -0.364 28.234 28.738 -0.234 0.000 0.906 302 Q HN 0.366 nan 8.270 nan 0.000 0.426 303 V N 0.871 120.782 119.914 -0.004 0.000 2.343 303 V HA -0.234 3.889 4.120 0.005 0.000 0.247 303 V C 2.210 178.420 176.094 0.194 0.000 1.051 303 V CA 1.206 63.572 62.300 0.110 0.000 1.036 303 V CB -0.424 31.509 31.823 0.183 0.000 0.654 303 V HN 0.249 nan 8.190 nan 0.000 0.451 304 I N 0.137 120.804 120.570 0.162 0.000 2.233 304 I HA -0.124 4.049 4.170 0.005 0.000 0.243 304 I C 2.256 178.391 176.117 0.030 0.000 1.093 304 I CA 1.374 62.748 61.300 0.124 0.000 1.380 304 I CB -1.418 36.651 38.000 0.115 0.000 1.067 304 I HN 0.303 nan 8.210 nan 0.000 0.413 305 D N 0.467 120.883 120.400 0.028 0.000 2.123 305 D HA -0.226 4.416 4.640 0.005 0.000 0.196 305 D C 2.093 178.409 176.300 0.027 0.000 0.992 305 D CA 1.168 55.175 54.000 0.012 0.000 0.833 305 D CB -0.241 40.554 40.800 -0.009 0.000 0.954 305 D HN 0.142 nan 8.370 nan 0.000 0.455 306 M N 0.788 120.404 119.600 0.026 0.000 2.086 306 M HA -0.125 4.358 4.480 0.005 0.000 0.261 306 M C 1.583 177.916 176.300 0.056 0.000 1.067 306 M CA 1.419 56.761 55.300 0.070 0.000 1.116 306 M CB -0.716 31.914 32.600 0.050 0.000 1.348 306 M HN -0.128 nan 8.290 nan 0.000 0.407 307 N N 0.332 118.999 118.700 -0.055 0.000 2.104 307 N HA -0.177 4.566 4.740 0.005 0.000 0.190 307 N C 1.095 176.474 175.510 -0.218 0.000 1.024 307 N CA 1.900 54.788 53.050 -0.270 0.000 0.853 307 N CB -0.277 37.773 38.487 -0.729 0.000 1.008 307 N HN 0.412 nan 8.380 nan 0.000 0.424 308 D N -1.318 119.005 120.400 -0.128 0.000 2.183 308 D HA -0.135 4.508 4.640 0.005 0.000 0.203 308 D C 1.521 177.834 176.300 0.021 0.000 0.969 308 D CA 0.571 54.525 54.000 -0.076 0.000 0.842 308 D CB -0.358 40.419 40.800 -0.037 0.000 0.957 308 D HN 0.446 nan 8.370 nan 0.000 0.484 309 Y N 1.561 121.824 120.300 -0.063 0.000 2.184 309 Y HA -0.204 4.348 4.550 0.004 0.000 0.290 309 Y C 2.414 178.289 175.900 -0.042 0.000 1.129 309 Y CA 1.628 59.701 58.100 -0.045 0.000 1.144 309 Y CB -0.389 38.047 38.460 -0.040 0.000 0.995 309 Y HN -0.186 nan 8.280 nan 0.000 0.513 310 Q N 0.850 120.539 119.800 -0.185 0.000 2.096 310 Q HA -0.251 4.092 4.340 0.005 0.000 0.208 310 Q C 2.281 178.174 176.000 -0.178 0.000 0.993 310 Q CA 2.551 58.213 55.803 -0.235 0.000 0.862 310 Q CB -0.230 28.436 28.738 -0.120 0.000 0.915 310 Q HN 0.527 nan 8.270 nan 0.000 0.416 311 R N -0.782 119.649 120.500 -0.116 0.000 2.062 311 R HA -0.050 4.293 4.340 0.005 0.000 0.231 311 R C 2.549 178.851 176.300 0.003 0.000 1.136 311 R CA 1.442 57.538 56.100 -0.006 0.000 0.948 311 R CB -0.376 29.942 30.300 0.030 0.000 0.845 311 R HN 0.214 nan 8.270 nan 0.000 0.430 312 R N 1.496 121.938 120.500 -0.097 0.000 2.083 312 R HA -0.169 4.173 4.340 0.005 0.000 0.237 312 R C 2.410 178.498 176.300 -0.353 0.000 1.137 312 R CA 1.976 57.862 56.100 -0.356 0.000 0.951 312 R CB -0.129 30.046 30.300 -0.208 0.000 0.851 312 R HN 0.221 nan 8.270 nan 0.000 0.434 313 R N -0.831 119.483 120.500 -0.310 0.000 2.115 313 R HA -0.131 4.212 4.340 0.005 0.000 0.230 313 R C 2.045 178.229 176.300 -0.193 0.000 1.111 313 R CA 1.343 57.261 56.100 -0.303 0.000 0.976 313 R CB -0.768 29.237 30.300 -0.491 0.000 0.870 313 R HN 0.223 nan 8.270 nan 0.000 0.445 314 F N 2.217 122.006 119.950 -0.268 0.000 2.102 314 F HA -0.028 4.501 4.527 0.004 0.000 0.298 314 F C 2.490 178.141 175.800 -0.248 0.000 1.105 314 F CA 1.483 59.362 58.000 -0.202 0.000 1.239 314 F CB -0.501 38.417 39.000 -0.137 0.000 0.991 314 F HN 0.148 nan 8.300 nan 0.000 0.474 315 A N -0.530 122.151 122.820 -0.232 0.000 1.883 315 A HA -0.198 4.125 4.320 0.005 0.000 0.217 315 A C 2.378 179.708 177.584 -0.423 0.000 1.186 315 A CA 2.181 54.007 52.037 -0.352 0.000 0.624 315 A CB -1.366 17.422 19.000 -0.353 0.000 0.822 315 A HN 0.422 nan 8.150 nan 0.000 0.444 316 S N -0.850 114.623 115.700 -0.379 0.000 2.383 316 S HA -0.209 4.264 4.470 0.005 0.000 0.229 316 S C 2.079 176.486 174.600 -0.320 0.000 1.030 316 S CA 1.406 59.422 58.200 -0.308 0.000 1.002 316 S CB -0.405 62.651 63.200 -0.240 0.000 0.829 316 S HN 0.658 nan 8.310 nan 0.000 0.467 317 R N 1.062 121.345 120.500 -0.362 0.000 2.080 317 R HA -0.111 4.231 4.340 0.005 0.000 0.236 317 R C 2.165 178.134 176.300 -0.551 0.000 1.137 317 R CA 1.721 57.606 56.100 -0.358 0.000 0.943 317 R CB -0.560 29.545 30.300 -0.324 0.000 0.846 317 R HN 0.385 nan 8.270 nan 0.000 0.431 318 I N 0.787 120.799 120.570 -0.931 0.000 2.151 318 I HA -0.341 3.832 4.170 0.005 0.000 0.243 318 I C 2.349 178.028 176.117 -0.730 0.000 1.080 318 I CA 1.596 62.119 61.300 -1.296 0.000 1.339 318 I CB -0.254 37.017 38.000 -1.215 0.000 1.039 318 I HN 0.239 nan 8.210 nan 0.000 0.409 319 I N 0.248 120.520 120.570 -0.497 0.000 2.286 319 I HA -0.247 3.926 4.170 0.005 0.000 0.245 319 I C 2.005 177.950 176.117 -0.287 0.000 1.104 319 I CA 1.215 62.309 61.300 -0.343 0.000 1.397 319 I CB -0.490 37.361 38.000 -0.248 0.000 1.072 319 I HN 0.189 nan 8.210 nan 0.000 0.417 320 D N 0.524 120.770 120.400 -0.257 0.000 2.117 320 D HA -0.128 4.515 4.640 0.005 0.000 0.197 320 D C 2.405 178.596 176.300 -0.181 0.000 0.987 320 D CA 1.296 55.194 54.000 -0.169 0.000 0.829 320 D CB -0.202 40.523 40.800 -0.124 0.000 0.961 320 D HN 0.153 nan 8.370 nan 0.000 0.460 321 S N 0.164 115.712 115.700 -0.253 0.000 2.383 321 S HA -0.067 4.406 4.470 0.005 0.000 0.227 321 S C 1.173 175.367 174.600 -0.677 0.000 1.026 321 S CA 0.298 58.330 58.200 -0.278 0.000 0.981 321 S CB -0.009 63.138 63.200 -0.088 0.000 0.818 321 S HN 0.112 nan 8.310 nan 0.000 0.472 322 L N 2.212 122.976 121.223 -0.765 0.000 2.919 322 L HA 0.328 4.671 4.340 0.005 0.000 0.242 322 L C -0.350 176.205 176.870 -0.525 0.000 1.366 322 L CA 0.264 54.576 54.840 -0.880 0.000 1.212 322 L CB -1.990 39.692 42.059 -0.627 0.000 1.604 322 L HN 0.244 nan 8.230 nan 0.000 0.433 323 F N -0.704 119.195 119.950 -0.085 0.000 3.093 323 F HA -0.409 4.120 4.527 0.004 0.000 0.287 323 F C 1.143 176.906 175.800 -0.063 0.000 0.882 323 F CA 0.369 58.347 58.000 -0.036 0.000 1.063 323 F CB -1.994 37.007 39.000 0.002 0.000 1.097 323 F HN 0.613 nan 8.300 nan 0.000 0.604 324 N N -1.496 117.205 118.700 0.001 0.000 2.828 324 N HA -0.199 4.544 4.740 0.005 0.000 0.248 324 N C 0.064 175.548 175.510 -0.045 0.000 1.044 324 N CA 1.418 54.449 53.050 -0.032 0.000 0.851 324 N CB -1.079 37.411 38.487 0.005 0.000 1.136 324 N HN 0.609 nan 8.380 nan 0.000 0.572 325 T N -1.023 113.496 114.554 -0.059 0.000 3.105 325 T HA 0.487 4.840 4.350 0.005 0.000 0.321 325 T C 0.268 174.890 174.700 -0.129 0.000 1.135 325 T CA -0.129 61.927 62.100 -0.073 0.000 1.053 325 T CB 1.723 70.571 68.868 -0.033 0.000 1.133 325 T HN 0.174 nan 8.240 nan 0.000 0.463 326 V N 1.442 121.269 119.914 -0.145 0.000 3.253 326 V HA 0.441 4.564 4.120 0.005 0.000 0.320 326 V C 0.635 176.626 176.094 -0.173 0.000 1.442 326 V CA -0.267 61.921 62.300 -0.186 0.000 1.097 326 V CB -0.239 31.472 31.823 -0.186 0.000 1.008 326 V HN 0.820 nan 8.190 nan 0.000 0.463 327 T N 2.881 117.351 114.554 -0.139 0.000 2.867 327 T HA 0.212 4.565 4.350 0.005 0.000 0.297 327 T C 0.561 175.143 174.700 -0.197 0.000 0.989 327 T CA 1.123 63.137 62.100 -0.143 0.000 1.159 327 T CB 0.245 69.061 68.868 -0.086 0.000 0.928 327 T HN 0.681 nan 8.240 nan 0.000 0.538 328 D N 0.557 120.744 120.400 -0.354 0.000 2.978 328 D HA -0.144 4.498 4.640 0.005 0.000 0.205 328 D C 0.059 176.159 176.300 -0.332 0.000 1.093 328 D CA 1.153 54.839 54.000 -0.523 0.000 1.006 328 D CB -0.689 40.023 40.800 -0.146 0.000 1.116 328 D HN 0.578 nan 8.370 nan 0.000 0.419 329 K N 1.130 121.381 120.400 -0.248 0.000 2.312 329 K HA 0.222 4.545 4.320 0.005 0.000 0.287 329 K C 0.586 177.224 176.600 0.064 0.000 1.062 329 K CA -0.371 55.848 56.287 -0.114 0.000 0.934 329 K CB 1.446 33.717 32.500 -0.382 0.000 1.027 329 K HN 0.017 nan 8.250 nan 0.000 0.478 330 K N 4.309 124.869 120.400 0.268 0.000 2.416 330 K HA 0.108 4.431 4.320 0.005 0.000 0.283 330 K C -0.665 176.067 176.600 0.219 0.000 1.037 330 K CA 0.225 56.660 56.287 0.247 0.000 0.995 330 K CB 0.342 32.919 32.500 0.127 0.000 0.938 330 K HN 0.500 nan 8.250 nan 0.000 0.475 331 I N 3.599 124.285 120.570 0.193 0.000 2.534 331 I HA 0.253 4.425 4.170 0.005 0.000 0.288 331 I C -0.473 175.747 176.117 0.172 0.000 1.077 331 I CA -1.082 60.316 61.300 0.164 0.000 1.051 331 I CB 1.995 40.063 38.000 0.112 0.000 1.234 331 I HN 0.666 nan 8.210 nan 0.000 0.425 332 A N 7.732 130.638 122.820 0.144 0.000 2.354 332 A HA 0.582 4.905 4.320 0.005 0.000 0.281 332 A C -0.276 177.386 177.584 0.130 0.000 1.174 332 A CA -0.251 51.865 52.037 0.133 0.000 0.828 332 A CB 0.108 19.153 19.000 0.075 0.000 1.099 332 A HN 0.527 nan 8.150 nan 0.000 0.516 333 I N 4.453 125.114 120.570 0.152 0.000 2.306 333 I HA 0.189 4.362 4.170 0.005 0.000 0.288 333 I C -0.352 175.847 176.117 0.137 0.000 1.036 333 I CA 0.003 61.400 61.300 0.163 0.000 1.221 333 I CB 0.500 38.636 38.000 0.226 0.000 1.385 333 I HN 0.495 nan 8.210 nan 0.000 0.472 334 L N 5.981 127.210 121.223 0.010 0.000 2.259 334 L HA 0.635 4.978 4.340 0.005 0.000 0.288 334 L C 0.540 177.425 176.870 0.025 0.000 1.051 334 L CA -0.414 54.310 54.840 -0.193 0.000 0.824 334 L CB 1.038 42.576 42.059 -0.868 0.000 1.206 334 L HN 0.863 nan 8.230 nan 0.000 0.429 335 G N 2.252 111.319 108.800 0.445 0.000 3.434 335 G HA2 -0.214 3.749 3.960 0.005 0.000 0.686 335 G HA3 -0.214 3.749 3.960 0.005 0.000 0.686 335 G C -0.762 174.411 174.900 0.456 0.000 1.099 335 G CA -0.656 44.828 45.100 0.640 0.000 0.931 335 G HN 0.527 nan 8.290 nan 0.000 0.520 336 F N 2.180 122.298 119.950 0.282 0.000 2.711 336 F HA 0.636 5.165 4.527 0.003 0.000 0.296 336 F C 1.851 177.771 175.800 0.200 0.000 1.096 336 F CA 1.199 59.311 58.000 0.186 0.000 1.280 336 F CB 0.344 39.411 39.000 0.113 0.000 1.060 336 F HN 0.970 nan 8.300 nan 0.000 0.608 337 A N 0.623 123.663 122.820 0.367 0.000 2.448 337 A HA 0.147 4.469 4.320 0.005 0.000 0.239 337 A C 0.808 178.432 177.584 0.067 0.000 1.080 337 A CA 0.134 52.313 52.037 0.236 0.000 0.779 337 A CB -0.534 18.637 19.000 0.285 0.000 1.026 337 A HN 0.539 nan 8.150 nan 0.000 0.499 338 F N -0.082 119.842 119.950 -0.042 0.000 2.661 338 F HA 0.244 4.774 4.527 0.005 0.000 0.298 338 F C 0.592 176.315 175.800 -0.128 0.000 1.137 338 F CA 0.595 58.541 58.000 -0.090 0.000 1.454 338 F CB -0.242 38.704 39.000 -0.089 0.000 1.103 338 F HN 0.605 nan 8.300 nan 0.000 0.577 339 K N 0.209 120.151 120.400 -0.763 0.000 2.658 339 K HA 0.297 4.619 4.320 0.005 0.000 0.293 339 K C -1.394 174.698 176.600 -0.847 0.000 1.026 339 K CA -1.207 54.642 56.287 -0.731 0.000 0.871 339 K CB 1.169 33.172 32.500 -0.827 0.000 1.524 339 K HN 0.147 nan 8.250 nan 0.000 0.400 340 K N 0.322 120.196 120.400 -0.878 0.000 2.138 340 K HA 0.185 4.507 4.320 0.005 0.000 0.251 340 K C -0.777 175.317 176.600 -0.842 0.000 1.015 340 K CA 0.207 55.691 56.287 -1.337 0.000 0.917 340 K CB 0.253 32.150 32.500 -1.005 0.000 1.021 340 K HN 0.657 nan 8.250 nan 0.000 0.485 341 D N -0.725 119.223 120.400 -0.754 0.000 2.981 341 D HA -0.145 4.497 4.640 0.005 0.000 0.223 341 D C -0.878 175.500 176.300 0.130 0.000 1.151 341 D CA 1.705 55.723 54.000 0.031 0.000 0.827 341 D CB -1.348 39.429 40.800 -0.037 0.000 1.101 341 D HN 0.750 nan 8.370 nan 0.000 0.426 342 T N -2.446 112.211 114.554 0.171 0.000 2.883 342 T HA 0.594 4.946 4.350 0.005 0.000 0.301 342 T C 0.971 175.949 174.700 0.463 0.000 1.158 342 T CA 0.066 62.338 62.100 0.287 0.000 1.007 342 T CB 1.753 70.640 68.868 0.031 0.000 1.186 342 T HN -0.058 nan 8.240 nan 0.000 0.499 343 G N 1.228 110.315 108.800 0.479 0.000 3.088 343 G HA2 0.164 4.127 3.960 0.005 0.000 0.217 343 G HA3 0.164 4.127 3.960 0.005 0.000 0.217 343 G C 0.264 175.356 174.900 0.321 0.000 1.159 343 G CA -0.130 45.184 45.100 0.358 0.000 0.760 343 G HN 0.670 nan 8.290 nan 0.000 0.550 344 D N 0.917 121.512 120.400 0.326 0.000 2.425 344 D HA 0.191 4.834 4.640 0.005 0.000 0.247 344 D C 1.556 178.056 176.300 0.335 0.000 1.147 344 D CA 0.434 54.595 54.000 0.268 0.000 0.879 344 D CB 1.386 42.247 40.800 0.102 0.000 1.179 344 D HN 0.115 nan 8.370 nan 0.000 0.456 345 T N 0.367 115.069 114.554 0.247 0.000 3.040 345 T HA 0.196 4.549 4.350 0.005 0.000 0.266 345 T C 0.821 175.578 174.700 0.094 0.000 1.005 345 T CA -0.458 61.773 62.100 0.217 0.000 0.906 345 T CB 0.056 69.095 68.868 0.284 0.000 1.082 345 T HN 0.225 nan 8.240 nan 0.000 0.531 346 R N 2.657 123.158 120.500 0.003 0.000 2.473 346 R HA 0.083 4.426 4.340 0.005 0.000 0.315 346 R C 0.096 176.314 176.300 -0.136 0.000 0.972 346 R CA 0.175 56.220 56.100 -0.091 0.000 1.047 346 R CB -0.045 30.151 30.300 -0.175 0.000 0.932 346 R HN 0.335 nan 8.270 nan 0.000 0.411 347 E N -0.348 119.843 120.200 -0.015 0.000 2.722 347 E HA -0.231 4.122 4.350 0.005 0.000 0.265 347 E C -0.370 176.292 176.600 0.103 0.000 1.081 347 E CA 0.955 57.410 56.400 0.091 0.000 0.781 347 E CB -1.357 28.366 29.700 0.038 0.000 1.372 347 E HN 0.605 nan 8.360 nan 0.000 0.423 348 S N -0.200 115.529 115.700 0.050 0.000 2.552 348 S HA 0.113 4.585 4.470 0.005 0.000 0.289 348 S C 1.536 176.169 174.600 0.055 0.000 1.304 348 S CA 0.520 58.739 58.200 0.032 0.000 1.063 348 S CB 0.894 64.025 63.200 -0.115 0.000 0.848 348 S HN 0.250 nan 8.310 nan 0.000 0.499 349 S N 3.907 119.634 115.700 0.046 0.000 2.400 349 S HA -0.112 4.361 4.470 0.005 0.000 0.232 349 S C 2.141 176.759 174.600 0.030 0.000 1.025 349 S CA 1.563 59.800 58.200 0.061 0.000 0.993 349 S CB -0.365 62.817 63.200 -0.030 0.000 0.808 349 S HN 0.808 nan 8.310 nan 0.000 0.478 350 S N 1.704 117.330 115.700 -0.124 0.000 2.387 350 S HA -0.099 4.373 4.470 0.005 0.000 0.230 350 S C 1.714 176.121 174.600 -0.322 0.000 1.035 350 S CA 1.199 59.252 58.200 -0.245 0.000 1.014 350 S CB -0.458 62.437 63.200 -0.507 0.000 0.836 350 S HN 0.490 nan 8.310 nan 0.000 0.466 351 I N -0.210 120.090 120.570 -0.449 0.000 2.202 351 I HA -0.196 3.977 4.170 0.005 0.000 0.242 351 I C 2.065 178.037 176.117 -0.242 0.000 1.091 351 I CA 1.455 62.573 61.300 -0.303 0.000 1.368 351 I CB -0.439 37.352 38.000 -0.350 0.000 1.058 351 I HN 0.263 nan 8.210 nan 0.000 0.410 352 Y N 0.366 120.599 120.300 -0.112 0.000 2.242 352 Y HA -0.165 4.389 4.550 0.006 0.000 0.291 352 Y C 2.481 178.356 175.900 -0.041 0.000 1.137 352 Y CA 0.957 58.972 58.100 -0.142 0.000 1.181 352 Y CB -0.218 38.179 38.460 -0.104 0.000 0.989 352 Y HN 0.043 nan 8.280 nan 0.000 0.527 353 I N -0.854 119.858 120.570 0.237 0.000 2.202 353 I HA -0.259 3.913 4.170 0.005 0.000 0.242 353 I C 2.297 178.526 176.117 0.187 0.000 1.091 353 I CA 1.274 62.745 61.300 0.285 0.000 1.368 353 I CB -1.473 36.687 38.000 0.267 0.000 1.058 353 I HN 0.112 nan 8.210 nan 0.000 0.410 354 S N 0.914 116.696 115.700 0.136 0.000 2.359 354 S HA -0.190 4.283 4.470 0.005 0.000 0.224 354 S C 1.947 176.588 174.600 0.068 0.000 1.035 354 S CA 1.323 59.603 58.200 0.134 0.000 1.018 354 S CB -0.183 63.154 63.200 0.229 0.000 0.876 354 S HN 0.431 nan 8.310 nan 0.000 0.448 355 K N 0.045 120.434 120.400 -0.018 0.000 2.057 355 K HA -0.102 4.220 4.320 0.005 0.000 0.207 355 K C 1.935 178.508 176.600 -0.046 0.000 1.049 355 K CA 1.404 57.638 56.287 -0.089 0.000 0.931 355 K CB -0.392 31.970 32.500 -0.231 0.000 0.714 355 K HN 0.458 nan 8.250 nan 0.000 0.440 356 Y N 1.304 121.614 120.300 0.016 0.000 2.128 356 Y HA -0.234 4.320 4.550 0.006 0.000 0.284 356 Y C 2.257 178.142 175.900 -0.025 0.000 1.154 356 Y CA 0.842 58.943 58.100 0.000 0.000 1.149 356 Y CB -0.164 38.297 38.460 0.001 0.000 0.976 356 Y HN -0.015 nan 8.280 nan 0.000 0.505 357 L N -1.032 120.275 121.223 0.140 0.000 2.156 357 L HA -0.218 4.124 4.340 0.005 0.000 0.208 357 L C 2.265 179.154 176.870 0.032 0.000 1.095 357 L CA 1.008 55.876 54.840 0.046 0.000 0.770 357 L CB -0.436 41.639 42.059 0.027 0.000 0.914 357 L HN 0.346 nan 8.230 nan 0.000 0.439 358 M N -0.403 119.224 119.600 0.044 0.000 2.175 358 M HA -0.192 4.291 4.480 0.005 0.000 0.264 358 M C 1.654 177.968 176.300 0.023 0.000 1.063 358 M CA 1.440 56.760 55.300 0.032 0.000 1.119 358 M CB -0.395 32.221 32.600 0.027 0.000 1.377 358 M HN 0.142 nan 8.290 nan 0.000 0.415 359 D N 0.420 120.839 120.400 0.031 0.000 2.228 359 D HA -0.154 4.489 4.640 0.005 0.000 0.203 359 D C 1.781 178.092 176.300 0.019 0.000 0.988 359 D CA 1.083 55.102 54.000 0.031 0.000 0.864 359 D CB -0.230 40.608 40.800 0.062 0.000 0.928 359 D HN 0.386 nan 8.370 nan 0.000 0.469 360 E N -0.519 119.686 120.200 0.009 0.000 2.442 360 E HA 0.104 4.457 4.350 0.005 0.000 0.195 360 E C 1.427 178.005 176.600 -0.038 0.000 1.030 360 E CA 0.622 57.010 56.400 -0.021 0.000 0.869 360 E CB 0.311 29.984 29.700 -0.045 0.000 0.857 360 E HN 0.298 nan 8.360 nan 0.000 0.505 361 G N 1.516 110.300 108.800 -0.026 0.000 2.149 361 G HA2 -0.266 3.697 3.960 0.005 0.000 0.235 361 G HA3 -0.266 3.697 3.960 0.005 0.000 0.235 361 G C 0.447 175.279 174.900 -0.113 0.000 1.018 361 G CA 0.210 45.286 45.100 -0.039 0.000 0.728 361 G HN 0.500 nan 8.290 nan 0.000 0.508 362 A N -0.247 122.524 122.820 -0.083 0.000 2.425 362 A HA 0.604 4.927 4.320 0.005 0.000 0.242 362 A C 0.264 177.848 177.584 -0.000 0.000 1.077 362 A CA 0.064 52.038 52.037 -0.103 0.000 0.781 362 A CB 0.222 19.196 19.000 -0.043 0.000 1.020 362 A HN 0.661 nan 8.150 nan 0.000 0.494 363 H N 1.362 120.481 119.070 0.081 0.000 2.787 363 H HA 0.362 4.920 4.556 0.003 0.000 0.275 363 H C -0.680 174.767 175.328 0.199 0.000 1.183 363 H CA -0.519 55.604 56.048 0.125 0.000 1.290 363 H CB 0.362 30.227 29.762 0.171 0.000 1.438 363 H HN 0.460 nan 8.280 nan 0.000 0.487 364 L N 4.228 125.595 121.223 0.240 0.000 2.305 364 L HA 0.249 4.591 4.340 0.005 0.000 0.281 364 L C 0.305 177.266 176.870 0.152 0.000 1.085 364 L CA -0.246 54.715 54.840 0.202 0.000 0.813 364 L CB 0.633 42.766 42.059 0.123 0.000 1.157 364 L HN 0.642 nan 8.230 nan 0.000 0.436 365 H N 4.941 124.062 119.070 0.086 0.000 2.587 365 H HA 0.480 5.039 4.556 0.005 0.000 0.325 365 H C -0.695 174.680 175.328 0.078 0.000 1.012 365 H CA -0.533 55.555 56.048 0.067 0.000 1.213 365 H CB 2.138 31.941 29.762 0.068 0.000 1.431 365 H HN 0.434 nan 8.280 nan 0.000 0.492 366 I N 4.087 124.726 120.570 0.114 0.000 2.406 366 I HA 0.139 4.312 4.170 0.005 0.000 0.290 366 I C -0.926 175.266 176.117 0.125 0.000 0.999 366 I CA -0.818 60.543 61.300 0.102 0.000 1.124 366 I CB 1.386 39.370 38.000 -0.027 0.000 1.289 366 I HN 0.464 nan 8.210 nan 0.000 0.441 367 Y N 6.348 126.686 120.300 0.064 0.000 2.409 367 Y HA 0.541 5.094 4.550 0.005 0.000 0.343 367 Y C -1.192 174.788 175.900 0.134 0.000 0.973 367 Y CA -0.603 57.534 58.100 0.061 0.000 1.064 367 Y CB 1.450 39.943 38.460 0.054 0.000 1.207 367 Y HN 0.524 nan 8.280 nan 0.000 0.452 368 D N 7.546 127.370 120.400 -0.960 0.000 2.990 368 D HA 0.238 4.881 4.640 0.005 0.000 0.227 368 D C -2.381 173.250 176.300 -1.114 0.000 1.249 368 D CA -1.796 51.745 54.000 -0.765 0.000 0.891 368 D CB 3.118 43.844 40.800 -0.123 0.000 1.647 368 D HN 0.364 nan 8.370 nan 0.000 0.530 369 P HA -0.028 nan 4.420 nan 0.000 0.230 369 P C 0.661 177.552 177.300 -0.682 0.000 1.158 369 P CA 0.720 63.295 63.100 -0.876 0.000 0.769 369 P CB 0.706 31.819 31.700 -0.979 0.000 0.807 370 K N -1.504 118.532 120.400 -0.607 0.000 2.548 370 K HA 0.165 4.488 4.320 0.005 0.000 0.209 370 K C 0.458 176.974 176.600 -0.141 0.000 1.420 370 K CA 0.138 56.211 56.287 -0.357 0.000 0.985 370 K CB 0.448 32.770 32.500 -0.296 0.000 1.249 370 K HN -0.020 nan 8.250 nan 0.000 0.557 371 V N 5.805 125.684 119.914 -0.059 0.000 2.585 371 V HA 0.053 4.176 4.120 0.005 0.000 0.296 371 V C -2.187 173.871 176.094 -0.060 0.000 1.035 371 V CA -1.017 61.298 62.300 0.024 0.000 1.084 371 V CB 0.112 32.013 31.823 0.129 0.000 0.953 371 V HN 0.094 nan 8.190 nan 0.000 0.483 372 P HA 0.205 nan 4.420 nan 0.000 0.275 372 P C 0.599 177.852 177.300 -0.078 0.000 1.227 372 P CA -0.545 62.519 63.100 -0.061 0.000 0.781 372 P CB 0.489 32.167 31.700 -0.038 0.000 0.906 373 R N 1.715 122.157 120.500 -0.096 0.000 2.120 373 R HA -0.167 4.175 4.340 0.005 0.000 0.234 373 R C 0.994 177.229 176.300 -0.107 0.000 1.123 373 R CA 1.463 57.491 56.100 -0.119 0.000 0.975 373 R CB -0.764 29.476 30.300 -0.101 0.000 0.866 373 R HN 0.280 nan 8.270 nan 0.000 0.446 374 E N 0.932 121.089 120.200 -0.073 0.000 2.150 374 E HA -0.202 4.151 4.350 0.005 0.000 0.193 374 E C 1.933 178.506 176.600 -0.046 0.000 0.985 374 E CA 1.298 57.664 56.400 -0.056 0.000 0.814 374 E CB -0.082 29.595 29.700 -0.039 0.000 0.752 374 E HN 0.360 nan 8.360 nan 0.000 0.466 375 Q N 0.445 120.223 119.800 -0.035 0.000 2.083 375 Q HA -0.023 4.319 4.340 0.005 0.000 0.198 375 Q C 1.861 177.848 176.000 -0.021 0.000 0.969 375 Q CA 1.246 57.051 55.803 0.003 0.000 0.838 375 Q CB -0.119 28.650 28.738 0.052 0.000 0.900 375 Q HN 0.354 nan 8.270 nan 0.000 0.436 376 I N -0.667 119.817 120.570 -0.143 0.000 2.286 376 I HA -0.248 3.925 4.170 0.005 0.000 0.248 376 I C 2.017 177.992 176.117 -0.237 0.000 1.115 376 I CA 0.749 61.817 61.300 -0.387 0.000 1.392 376 I CB -0.292 37.288 38.000 -0.699 0.000 1.065 376 I HN 0.052 nan 8.210 nan 0.000 0.418 377 V N 0.399 120.220 119.914 -0.156 0.000 2.295 377 V HA -0.232 3.891 4.120 0.005 0.000 0.246 377 V C 2.464 178.528 176.094 -0.051 0.000 1.049 377 V CA 1.577 63.818 62.300 -0.099 0.000 1.024 377 V CB -0.328 31.447 31.823 -0.081 0.000 0.648 377 V HN 0.230 nan 8.190 nan 0.000 0.447 378 V N 0.209 120.105 119.914 -0.030 0.000 2.287 378 V HA -0.273 3.849 4.120 0.005 0.000 0.248 378 V C 2.287 178.390 176.094 0.014 0.000 1.053 378 V CA 2.256 64.554 62.300 -0.003 0.000 1.027 378 V CB -0.720 31.109 31.823 0.010 0.000 0.646 378 V HN 0.571 nan 8.190 nan 0.000 0.447 379 D N 0.021 120.448 120.400 0.046 0.000 2.144 379 D HA -0.103 4.540 4.640 0.005 0.000 0.199 379 D C 1.967 178.300 176.300 0.055 0.000 0.984 379 D CA 1.219 55.274 54.000 0.091 0.000 0.834 379 D CB -0.116 40.845 40.800 0.268 0.000 0.955 379 D HN 0.357 nan 8.370 nan 0.000 0.465 380 L N 0.234 121.483 121.223 0.043 0.000 2.509 380 L HA 0.068 4.411 4.340 0.005 0.000 0.222 380 L C 0.815 177.677 176.870 -0.014 0.000 1.123 380 L CA 0.091 54.943 54.840 0.019 0.000 0.856 380 L CB 0.090 42.159 42.059 0.016 0.000 0.985 380 L HN -0.205 nan 8.230 nan 0.000 0.456 381 S N -1.208 114.483 115.700 -0.015 0.000 2.601 381 S HA 0.384 4.857 4.470 0.005 0.000 0.271 381 S C 0.443 175.032 174.600 -0.017 0.000 1.305 381 S CA -0.340 57.849 58.200 -0.017 0.000 1.022 381 S CB 0.617 63.808 63.200 -0.015 0.000 0.940 381 S HN 0.450 nan 8.310 nan 0.000 0.525 389 D N 1.618 122.013 120.400 -0.008 0.000 2.097 389 D HA -0.156 4.487 4.640 0.005 0.000 0.195 389 D C 1.747 178.045 176.300 -0.004 0.000 0.989 389 D CA 1.417 55.413 54.000 -0.006 0.000 0.827 389 D CB 0.360 41.159 40.800 -0.002 0.000 0.966 389 D HN 0.423 nan 8.370 nan 0.000 0.456 390 Q N -0.322 119.478 119.800 -0.001 0.000 2.135 390 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 390 Q C 2.031 178.033 176.000 0.002 0.000 0.981 390 Q CA 1.192 56.999 55.803 0.006 0.000 0.856 390 Q CB 0.109 28.850 28.738 0.005 0.000 0.902 390 Q HN 0.220 nan 8.270 nan 0.000 0.425 391 V N -0.010 119.898 119.914 -0.011 0.000 2.307 391 V HA -0.224 3.898 4.120 0.005 0.000 0.245 391 V C 2.223 178.296 176.094 -0.035 0.000 1.045 391 V CA 1.906 64.192 62.300 -0.024 0.000 1.024 391 V CB -0.492 31.311 31.823 -0.033 0.000 0.651 391 V HN 0.317 nan 8.190 nan 0.000 0.449 392 S N -0.350 115.331 115.700 -0.032 0.000 2.382 392 S HA -0.178 4.294 4.470 0.005 0.000 0.228 392 S C 2.080 176.654 174.600 -0.042 0.000 1.027 392 S CA 1.444 59.621 58.200 -0.039 0.000 0.991 392 S CB -0.271 62.911 63.200 -0.030 0.000 0.823 392 S HN 0.551 nan 8.310 nan 0.000 0.469 393 R N 0.435 120.922 120.500 -0.022 0.000 2.075 393 R HA 0.166 4.509 4.340 0.005 0.000 0.226 393 R C 1.817 178.112 176.300 -0.007 0.000 1.114 393 R CA 0.939 57.032 56.100 -0.012 0.000 0.972 393 R CB -0.226 30.087 30.300 0.023 0.000 0.869 393 R HN 0.347 nan 8.270 nan 0.000 0.437 394 L N 0.089 121.329 121.223 0.028 0.000 2.556 394 L HA 0.211 4.554 4.340 0.005 0.000 0.226 394 L C -0.043 176.849 176.870 0.038 0.000 1.089 394 L CA -0.070 54.833 54.840 0.104 0.000 0.864 394 L CB 0.901 43.029 42.059 0.115 0.000 1.067 394 L HN -0.120 nan 8.230 nan 0.000 0.477 395 V N -0.229 119.659 119.914 -0.043 0.000 2.495 395 V HA 0.406 4.529 4.120 0.005 0.000 0.298 395 V C -0.250 175.732 176.094 -0.187 0.000 1.031 395 V CA -0.327 61.917 62.300 -0.093 0.000 0.871 395 V CB 1.814 33.594 31.823 -0.073 0.000 0.988 395 V HN 0.016 nan 8.190 nan 0.000 0.432 396 T N 5.706 120.076 114.554 -0.307 0.000 2.841 396 T HA 0.577 4.930 4.350 0.005 0.000 0.283 396 T C -0.522 174.045 174.700 -0.222 0.000 1.000 396 T CA -0.366 61.522 62.100 -0.353 0.000 0.977 396 T CB 1.281 69.718 68.868 -0.718 0.000 0.979 396 T HN 0.302 nan 8.240 nan 0.000 0.446 397 I N 3.058 123.544 120.570 -0.140 0.000 2.315 397 I HA 0.341 4.514 4.170 0.005 0.000 0.291 397 I C 0.688 176.798 176.117 -0.013 0.000 1.006 397 I CA -0.405 60.842 61.300 -0.088 0.000 1.265 397 I CB 0.770 38.704 38.000 -0.110 0.000 1.387 397 I HN 0.527 nan 8.210 nan 0.000 0.475 398 S N 6.011 121.751 115.700 0.067 0.000 2.616 398 S HA 0.271 4.744 4.470 0.005 0.000 0.277 398 S C 1.212 175.924 174.600 0.187 0.000 1.234 398 S CA -0.814 57.470 58.200 0.141 0.000 1.028 398 S CB 1.818 65.137 63.200 0.198 0.000 0.988 398 S HN 0.691 nan 8.310 nan 0.000 0.522 399 K N 0.658 121.146 120.400 0.147 0.000 2.243 399 K HA 0.048 4.371 4.320 0.005 0.000 0.201 399 K C -0.217 176.496 176.600 0.188 0.000 1.051 399 K CA 0.915 57.288 56.287 0.145 0.000 0.970 399 K CB -0.165 32.378 32.500 0.071 0.000 0.755 399 K HN 0.728 nan 8.250 nan 0.000 0.465 400 D N -1.806 118.625 120.400 0.052 0.000 2.615 400 D HA 0.214 4.856 4.640 0.005 0.000 0.267 400 D C -2.524 173.493 176.300 -0.473 0.000 1.236 400 D CA -1.841 51.983 54.000 -0.294 0.000 0.839 400 D CB 1.961 42.702 40.800 -0.099 0.000 1.380 400 D HN -0.315 nan 8.370 nan 0.000 0.433 401 P HA -0.077 nan 4.420 nan 0.000 0.219 401 P C 0.784 177.824 177.300 -0.433 0.000 1.150 401 P CA 1.034 63.757 63.100 -0.629 0.000 0.814 401 P CB -0.107 31.164 31.700 -0.715 0.000 0.787 402 Y N 0.313 120.507 120.300 -0.177 0.000 2.224 402 Y HA -0.144 4.409 4.550 0.005 0.000 0.289 402 Y C 2.657 178.515 175.900 -0.070 0.000 1.146 402 Y CA 1.253 59.288 58.100 -0.108 0.000 1.182 402 Y CB -1.006 37.394 38.460 -0.100 0.000 0.983 402 Y HN 0.064 nan 8.280 nan 0.000 0.524 403 E N 0.216 120.459 120.200 0.071 0.000 2.077 403 E HA -0.216 4.137 4.350 0.005 0.000 0.193 403 E C 2.397 179.018 176.600 0.035 0.000 0.989 403 E CA 0.998 57.430 56.400 0.054 0.000 0.800 403 E CB -0.195 29.545 29.700 0.065 0.000 0.746 403 E HN 0.407 nan 8.360 nan 0.000 0.452 404 A N 0.318 123.158 122.820 0.033 0.000 1.908 404 A HA -0.212 4.111 4.320 0.005 0.000 0.218 404 A C 2.323 179.897 177.584 -0.018 0.000 1.181 404 A CA 1.577 53.651 52.037 0.062 0.000 0.627 404 A CB -0.725 18.326 19.000 0.085 0.000 0.818 404 A HN 0.521 nan 8.150 nan 0.000 0.445 405 C N -0.088 119.195 119.300 -0.029 0.000 2.618 405 C HA 0.113 4.575 4.460 0.005 0.000 0.264 405 C C 0.858 175.841 174.990 -0.012 0.000 1.334 405 C CA -0.447 58.566 59.018 -0.008 0.000 1.731 405 C CB -1.320 26.420 27.740 0.000 0.000 1.852 405 C HN 0.556 nan 8.230 nan 0.000 0.566 406 D N 0.480 120.861 120.400 -0.032 0.000 2.346 406 D HA 0.353 4.996 4.640 0.005 0.000 0.260 406 D C 1.240 177.492 176.300 -0.079 0.000 1.252 406 D CA 1.408 55.388 54.000 -0.034 0.000 0.895 406 D CB 0.032 40.822 40.800 -0.018 0.000 1.097 406 D HN 0.493 nan 8.370 nan 0.000 0.489 407 G N 2.788 111.544 108.800 -0.074 0.000 2.148 407 G HA2 -0.177 3.786 3.960 0.005 0.000 0.254 407 G HA3 -0.177 3.786 3.960 0.005 0.000 0.254 407 G C 0.516 175.349 174.900 -0.111 0.000 0.981 407 G CA 0.303 45.345 45.100 -0.098 0.000 0.670 407 G HN 0.886 nan 8.290 nan 0.000 0.528 408 A N -0.446 122.331 122.820 -0.073 0.000 2.351 408 A HA 0.662 4.984 4.320 0.005 0.000 0.257 408 A C 1.122 178.700 177.584 -0.010 0.000 1.087 408 A CA 0.489 52.528 52.037 0.002 0.000 0.798 408 A CB 0.253 19.282 19.000 0.048 0.000 1.033 408 A HN 0.438 nan 8.150 nan 0.000 0.488 409 H N 0.602 119.738 119.070 0.111 0.000 2.431 409 H HA 0.274 4.833 4.556 0.005 0.000 0.295 409 H C 0.767 176.272 175.328 0.296 0.000 1.038 409 H CA 1.404 57.563 56.048 0.185 0.000 1.360 409 H CB 0.406 30.259 29.762 0.152 0.000 1.433 409 H HN 0.744 nan 8.280 nan 0.000 0.536 410 A N 1.036 124.079 122.820 0.373 0.000 2.475 410 A HA 0.509 4.832 4.320 0.005 0.000 0.301 410 A C -0.919 176.829 177.584 0.274 0.000 1.059 410 A CA -0.521 51.750 52.037 0.390 0.000 0.710 410 A CB 1.936 21.221 19.000 0.475 0.000 1.288 410 A HN -0.018 nan 8.150 nan 0.000 0.408 411 V N 2.023 122.082 119.914 0.242 0.000 2.370 411 V HA 0.454 4.576 4.120 0.005 0.000 0.283 411 V C -0.466 175.747 176.094 0.199 0.000 1.023 411 V CA -0.430 61.963 62.300 0.155 0.000 0.857 411 V CB 1.317 33.188 31.823 0.079 0.000 0.985 411 V HN 0.618 nan 8.190 nan 0.000 0.443 412 V N 6.798 126.822 119.914 0.183 0.000 2.326 412 V HA 0.446 4.569 4.120 0.005 0.000 0.281 412 V C -0.022 176.164 176.094 0.153 0.000 1.015 412 V CA -0.363 62.081 62.300 0.240 0.000 0.823 412 V CB 1.500 33.456 31.823 0.222 0.000 1.009 412 V HN 0.681 nan 8.190 nan 0.000 0.436 413 I N 4.255 124.912 120.570 0.145 0.000 2.337 413 I HA 0.201 4.374 4.170 0.005 0.000 0.291 413 I C 0.657 176.843 176.117 0.114 0.000 1.046 413 I CA 0.038 61.370 61.300 0.053 0.000 1.324 413 I CB 0.978 39.004 38.000 0.044 0.000 1.409 413 I HN 0.666 nan 8.210 nan 0.000 0.494 414 C N 3.162 122.535 119.300 0.121 0.000 3.188 414 C HA 0.191 4.653 4.460 0.005 0.000 0.315 414 C C 0.903 175.939 174.990 0.077 0.000 1.285 414 C CA 0.177 59.241 59.018 0.078 0.000 1.729 414 C CB -0.040 27.758 27.740 0.096 0.000 2.257 414 C HN 0.742 nan 8.230 nan 0.000 0.645 415 T N 1.620 116.294 114.554 0.201 0.000 2.886 415 T HA 0.223 4.576 4.350 0.005 0.000 0.292 415 T C 0.093 174.906 174.700 0.187 0.000 1.012 415 T CA -0.165 62.008 62.100 0.122 0.000 0.982 415 T CB 1.448 70.422 68.868 0.176 0.000 1.018 415 T HN 0.318 nan 8.240 nan 0.000 0.451 416 E N 1.877 122.035 120.200 -0.069 0.000 2.351 416 E HA -0.012 4.341 4.350 0.005 0.000 0.236 416 E C -0.869 175.668 176.600 -0.106 0.000 1.341 416 E CA -0.608 55.779 56.400 -0.022 0.000 1.579 416 E CB -0.321 29.331 29.700 -0.080 0.000 1.393 416 E HN 0.635 nan 8.360 nan 0.000 0.438 417 W N 1.465 122.710 121.300 -0.092 0.000 2.295 417 W HA 0.017 4.679 4.660 0.003 0.000 0.335 417 W C 1.041 177.384 176.519 -0.294 0.000 1.351 417 W CA -0.378 56.775 57.345 -0.321 0.000 1.273 417 W CB 0.593 29.618 29.460 -0.726 0.000 1.214 417 W HN 0.106 nan 8.180 nan 0.000 0.563 418 D N 2.592 123.040 120.400 0.080 0.000 2.149 418 D HA -0.250 4.393 4.640 0.005 0.000 0.198 418 D C 2.271 178.592 176.300 0.036 0.000 0.990 418 D CA 2.001 56.034 54.000 0.056 0.000 0.839 418 D CB -0.336 40.502 40.800 0.064 0.000 0.948 418 D HN 0.554 nan 8.370 nan 0.000 0.460 419 M N -1.196 118.375 119.600 -0.049 0.000 2.202 419 M HA -0.133 4.350 4.480 0.005 0.000 0.262 419 M C 1.587 177.933 176.300 0.076 0.000 1.063 419 M CA 1.305 56.580 55.300 -0.042 0.000 1.097 419 M CB -0.579 31.946 32.600 -0.125 0.000 1.382 419 M HN -0.194 nan 8.290 nan 0.000 0.413 420 F N 2.293 122.334 119.950 0.151 0.000 2.134 420 F HA -0.129 4.401 4.527 0.004 0.000 0.299 420 F C 2.975 178.889 175.800 0.191 0.000 1.097 420 F CA 1.852 59.936 58.000 0.139 0.000 1.264 420 F CB -1.505 37.610 39.000 0.192 0.000 1.001 420 F HN 0.337 nan 8.300 nan 0.000 0.479 421 K N -0.163 120.450 120.400 0.355 0.000 2.362 421 K HA -0.068 4.255 4.320 0.005 0.000 0.200 421 K C 1.189 177.957 176.600 0.280 0.000 1.046 421 K CA 1.317 57.783 56.287 0.298 0.000 0.952 421 K CB -0.721 31.892 32.500 0.188 0.000 0.753 421 K HN 0.290 nan 8.250 nan 0.000 0.466 422 E N 0.381 120.704 120.200 0.205 0.000 2.479 422 E HA 0.289 4.642 4.350 0.005 0.000 0.193 422 E C 0.591 177.258 176.600 0.111 0.000 1.049 422 E CA -0.115 56.373 56.400 0.146 0.000 0.870 422 E CB -0.320 29.439 29.700 0.099 0.000 0.944 422 E HN 0.505 nan 8.360 nan 0.000 0.492 423 L N 1.437 122.684 121.223 0.041 0.000 2.482 423 L HA -0.012 4.330 4.340 0.005 0.000 0.273 423 L C 0.859 177.645 176.870 -0.139 0.000 1.228 423 L CA 0.064 54.794 54.840 -0.182 0.000 0.827 423 L CB 0.216 41.887 42.059 -0.646 0.000 1.099 423 L HN -0.137 nan 8.230 nan 0.000 0.494 424 D N 0.180 120.596 120.400 0.028 0.000 2.494 424 D HA 0.069 4.712 4.640 0.005 0.000 0.217 424 D C 0.548 176.902 176.300 0.091 0.000 1.153 424 D CA 0.021 54.087 54.000 0.110 0.000 0.954 424 D CB 0.237 41.111 40.800 0.123 0.000 1.034 424 D HN 0.276 nan 8.370 nan 0.000 0.518 425 Y N 1.418 121.839 120.300 0.202 0.000 2.439 425 Y HA -0.058 4.495 4.550 0.004 0.000 0.292 425 Y C 2.141 178.263 175.900 0.370 0.000 1.130 425 Y CA 0.680 58.940 58.100 0.268 0.000 1.254 425 Y CB 0.262 38.811 38.460 0.148 0.000 1.000 425 Y HN 0.400 nan 8.280 nan 0.000 0.554 426 E N 0.158 120.563 120.200 0.343 0.000 2.028 426 E HA -0.245 4.108 4.350 0.005 0.000 0.191 426 E C 2.260 178.973 176.600 0.188 0.000 0.988 426 E CA 0.961 57.495 56.400 0.223 0.000 0.799 426 E CB -0.161 29.617 29.700 0.131 0.000 0.755 426 E HN 0.345 nan 8.360 nan 0.000 0.447 427 R N 0.980 121.570 120.500 0.150 0.000 2.096 427 R HA -0.189 4.154 4.340 0.005 0.000 0.240 427 R C 2.253 178.650 176.300 0.161 0.000 1.139 427 R CA 1.480 57.642 56.100 0.104 0.000 0.952 427 R CB -0.304 30.013 30.300 0.028 0.000 0.854 427 R HN 0.166 nan 8.270 nan 0.000 0.436 428 I N -0.139 120.587 120.570 0.259 0.000 2.226 428 I HA -0.293 3.880 4.170 0.005 0.000 0.245 428 I C 2.677 178.951 176.117 0.261 0.000 1.100 428 I CA 1.350 62.816 61.300 0.277 0.000 1.374 428 I CB -0.560 37.607 38.000 0.278 0.000 1.057 428 I HN 0.393 nan 8.210 nan 0.000 0.413 429 H N 1.293 120.476 119.070 0.188 0.000 2.387 429 H HA -0.155 4.404 4.556 0.005 0.000 0.299 429 H C 2.332 177.590 175.328 -0.118 0.000 1.090 429 H CA 1.504 57.463 56.048 -0.149 0.000 1.332 429 H CB 0.337 29.809 29.762 -0.482 0.000 1.386 429 H HN 0.079 nan 8.280 nan 0.000 0.516 430 K N 0.744 121.135 120.400 -0.014 0.000 2.063 430 K HA -0.077 4.246 4.320 0.005 0.000 0.208 430 K C 2.121 178.658 176.600 -0.103 0.000 1.048 430 K CA 1.511 57.765 56.287 -0.056 0.000 0.928 430 K CB -0.079 32.423 32.500 0.003 0.000 0.713 430 K HN 0.478 nan 8.250 nan 0.000 0.442 431 K N -0.882 119.479 120.400 -0.066 0.000 2.374 431 K HA 0.280 4.603 4.320 0.005 0.000 0.196 431 K C 0.408 176.954 176.600 -0.091 0.000 1.023 431 K CA -0.150 56.098 56.287 -0.064 0.000 1.103 431 K CB 0.234 32.721 32.500 -0.022 0.000 0.848 431 K HN 0.246 nan 8.250 nan 0.000 0.528 432 M N 1.513 121.033 119.600 -0.134 0.000 2.241 432 M HA 0.172 4.654 4.480 0.005 0.000 0.335 432 M C 0.187 176.358 176.300 -0.214 0.000 1.122 432 M CA -0.264 54.948 55.300 -0.147 0.000 1.164 432 M CB 0.745 33.280 32.600 -0.108 0.000 1.459 432 M HN -0.029 nan 8.290 nan 0.000 0.461 433 L N 2.424 123.509 121.223 -0.231 0.000 2.473 433 L HA 0.178 4.521 4.340 0.005 0.000 0.268 433 L C 0.157 176.907 176.870 -0.201 0.000 1.215 433 L CA -0.119 54.560 54.840 -0.268 0.000 0.823 433 L CB 0.163 41.909 42.059 -0.522 0.000 1.099 433 L HN 0.494 nan 8.230 nan 0.000 0.483 434 K N 1.814 122.144 120.400 -0.117 0.000 2.316 434 K HA 0.510 4.833 4.320 0.005 0.000 0.251 434 K C -2.220 174.434 176.600 0.090 0.000 0.934 434 K CA -1.751 54.496 56.287 -0.067 0.000 0.802 434 K CB 1.162 33.603 32.500 -0.099 0.000 1.171 434 K HN 0.363 nan 8.250 nan 0.000 0.426 435 P HA 0.263 nan 4.420 nan 0.000 0.271 435 P C -0.944 176.233 177.300 -0.205 0.000 1.218 435 P CA -0.513 62.528 63.100 -0.098 0.000 0.780 435 P CB 0.665 32.268 31.700 -0.162 0.000 0.901 436 A N 2.332 124.981 122.820 -0.285 0.000 2.290 436 A HA 0.631 4.954 4.320 0.005 0.000 0.310 436 A C -0.788 176.690 177.584 -0.177 0.000 1.202 436 A CA -0.477 51.491 52.037 -0.116 0.000 0.837 436 A CB -0.045 18.864 19.000 -0.153 0.000 1.139 436 A HN 0.428 nan 8.150 nan 0.000 0.509 437 F N 1.193 121.222 119.950 0.133 0.000 2.532 437 F HA 0.605 5.136 4.527 0.006 0.000 0.321 437 F C 0.014 175.698 175.800 -0.193 0.000 1.089 437 F CA -0.475 57.453 58.000 -0.119 0.000 0.926 437 F CB 2.011 40.839 39.000 -0.286 0.000 1.168 437 F HN 0.331 nan 8.300 nan 0.000 0.459 438 I N 3.224 123.633 120.570 -0.269 0.000 2.406 438 I HA 0.356 4.528 4.170 0.005 0.000 0.290 438 I C -1.289 174.527 176.117 -0.501 0.000 0.999 438 I CA -0.547 60.553 61.300 -0.333 0.000 1.124 438 I CB 1.359 39.078 38.000 -0.468 0.000 1.289 438 I HN 0.372 nan 8.210 nan 0.000 0.441 439 F N 3.945 123.910 119.950 0.026 0.000 2.382 439 F HA 0.281 4.812 4.527 0.006 0.000 0.361 439 F C 0.077 176.007 175.800 0.216 0.000 1.109 439 F CA -0.796 57.245 58.000 0.070 0.000 1.031 439 F CB 0.916 39.862 39.000 -0.091 0.000 1.234 439 F HN 0.338 nan 8.300 nan 0.000 0.445 440 D N 2.515 123.106 120.400 0.318 0.000 2.443 440 D HA 0.248 4.891 4.640 0.005 0.000 0.221 440 D C 1.021 177.440 176.300 0.198 0.000 1.097 440 D CA -0.240 53.888 54.000 0.214 0.000 0.865 440 D CB 1.453 42.316 40.800 0.105 0.000 1.034 440 D HN 0.686 nan 8.370 nan 0.000 0.511 441 G N 3.235 112.074 108.800 0.065 0.000 3.026 441 G HA2 -0.062 3.901 3.960 0.005 0.000 0.208 441 G HA3 -0.062 3.901 3.960 0.005 0.000 0.208 441 G C 1.099 175.880 174.900 -0.198 0.000 1.169 441 G CA -0.095 44.789 45.100 -0.360 0.000 0.788 441 G HN 0.313 nan 8.290 nan 0.000 0.533 442 R N -0.537 119.933 120.500 -0.050 0.000 2.539 442 R HA 0.170 4.513 4.340 0.005 0.000 0.342 442 R C 0.614 176.917 176.300 0.005 0.000 0.941 442 R CA -0.487 55.597 56.100 -0.027 0.000 1.146 442 R CB 0.181 30.490 30.300 0.015 0.000 1.541 442 R HN 0.145 nan 8.270 nan 0.000 0.525 443 R N 0.321 120.838 120.500 0.029 0.000 3.741 443 R HA -0.117 4.226 4.340 0.005 0.000 0.292 443 R C 1.119 177.449 176.300 0.050 0.000 1.176 443 R CA 1.090 57.215 56.100 0.042 0.000 0.794 443 R CB -2.889 27.418 30.300 0.012 0.000 1.213 443 R HN 0.280 nan 8.270 nan 0.000 0.494 444 V N -3.394 116.564 119.914 0.074 0.000 3.129 444 V HA 0.050 4.172 4.120 0.005 0.000 0.259 444 V C 1.831 177.981 176.094 0.093 0.000 1.116 444 V CA 1.121 63.474 62.300 0.089 0.000 1.127 444 V CB -0.160 31.745 31.823 0.138 0.000 0.742 444 V HN 0.277 nan 8.190 nan 0.000 0.474 445 L N 0.318 121.596 121.223 0.092 0.000 2.628 445 L HA 0.324 4.667 4.340 0.005 0.000 0.229 445 L C 0.134 177.085 176.870 0.135 0.000 1.137 445 L CA -0.278 54.608 54.840 0.078 0.000 0.909 445 L CB -0.494 41.548 42.059 -0.028 0.000 1.137 445 L HN 0.247 nan 8.230 nan 0.000 0.470 446 D N 1.248 121.685 120.400 0.062 0.000 2.525 446 D HA 0.200 4.843 4.640 0.005 0.000 0.235 446 D C 1.350 177.627 176.300 -0.038 0.000 1.137 446 D CA 1.561 55.513 54.000 -0.079 0.000 0.868 446 D CB 0.880 41.632 40.800 -0.080 0.000 1.180 446 D HN 0.294 nan 8.370 nan 0.000 0.465 447 G N 1.447 110.195 108.800 -0.087 0.000 2.284 447 G HA2 -0.307 3.656 3.960 0.005 0.000 0.247 447 G HA3 -0.307 3.656 3.960 0.005 0.000 0.247 447 G C 0.988 175.905 174.900 0.029 0.000 1.012 447 G CA 0.258 45.344 45.100 -0.023 0.000 0.618 447 G HN 0.489 nan 8.290 nan 0.000 0.521 448 L N 0.758 122.027 121.223 0.077 0.000 2.592 448 L HA 0.276 4.619 4.340 0.005 0.000 0.227 448 L C 2.178 179.103 176.870 0.091 0.000 1.127 448 L CA 0.107 54.985 54.840 0.063 0.000 0.884 448 L CB -0.385 41.673 42.059 -0.001 0.000 1.065 448 L HN 0.381 nan 8.230 nan 0.000 0.457 449 H N 0.225 119.256 119.070 -0.064 0.000 2.353 449 H HA -0.105 4.453 4.556 0.005 0.000 0.300 449 H C 1.629 176.930 175.328 -0.045 0.000 1.090 449 H CA 1.203 57.211 56.048 -0.067 0.000 1.327 449 H CB 0.344 30.077 29.762 -0.049 0.000 1.383 449 H HN 0.427 nan 8.280 nan 0.000 0.508 450 N N 1.028 119.788 118.700 0.099 0.000 2.120 450 N HA -0.129 4.614 4.740 0.005 0.000 0.188 450 N C 1.843 177.366 175.510 0.023 0.000 1.024 450 N CA 1.133 54.210 53.050 0.045 0.000 0.852 450 N CB -0.222 38.285 38.487 0.034 0.000 1.003 450 N HN 0.488 nan 8.380 nan 0.000 0.424 451 E N 1.086 121.301 120.200 0.026 0.000 2.051 451 E HA -0.051 4.301 4.350 0.005 0.000 0.192 451 E C 2.198 178.813 176.600 0.024 0.000 0.991 451 E CA 0.607 57.021 56.400 0.024 0.000 0.799 451 E CB -0.345 29.377 29.700 0.036 0.000 0.748 451 E HN 0.288 nan 8.360 nan 0.000 0.449 452 L N 0.588 121.813 121.223 0.002 0.000 2.046 452 L HA -0.235 4.108 4.340 0.005 0.000 0.208 452 L C 2.518 179.437 176.870 0.082 0.000 1.077 452 L CA 1.355 56.218 54.840 0.039 0.000 0.747 452 L CB -0.423 41.519 42.059 -0.196 0.000 0.896 452 L HN 0.182 nan 8.230 nan 0.000 0.432 453 Q N -0.745 119.053 119.800 -0.002 0.000 2.124 453 Q HA -0.166 4.176 4.340 0.005 0.000 0.202 453 Q C 2.194 178.158 176.000 -0.059 0.000 0.977 453 Q CA 1.922 57.709 55.803 -0.027 0.000 0.850 453 Q CB -0.173 28.552 28.738 -0.022 0.000 0.901 453 Q HN 0.477 nan 8.270 nan 0.000 0.429 454 T N 1.170 115.698 114.554 -0.044 0.000 2.821 454 T HA -0.087 4.265 4.350 0.005 0.000 0.267 454 T C 1.821 176.449 174.700 -0.121 0.000 1.046 454 T CA 0.853 62.916 62.100 -0.061 0.000 1.139 454 T CB -0.133 68.716 68.868 -0.030 0.000 0.871 454 T HN 0.205 nan 8.240 nan 0.000 0.454 455 I N 0.416 120.903 120.570 -0.137 0.000 2.361 455 I HA -0.055 4.118 4.170 0.005 0.000 0.251 455 I C 2.175 177.872 176.117 -0.700 0.000 1.133 455 I CA 1.418 62.538 61.300 -0.301 0.000 1.413 455 I CB -0.199 37.707 38.000 -0.157 0.000 1.073 455 I HN 0.524 nan 8.210 nan 0.000 0.424 456 G N -0.679 107.781 108.800 -0.567 0.000 2.425 456 G HA2 -0.154 3.809 3.960 0.005 0.000 0.177 456 G HA3 -0.154 3.809 3.960 0.005 0.000 0.177 456 G C 0.195 174.878 174.900 -0.362 0.000 0.999 456 G CA -0.722 44.052 45.100 -0.542 0.000 0.723 456 G HN 0.126 nan 8.290 nan 0.000 0.491 457 F N 1.715 121.524 119.950 -0.235 0.000 2.506 457 F HA 0.452 4.982 4.527 0.004 0.000 0.351 457 F C 1.120 176.777 175.800 -0.238 0.000 1.136 457 F CA 0.273 58.171 58.000 -0.171 0.000 1.298 457 F CB 0.775 39.673 39.000 -0.169 0.000 1.145 457 F HN 0.101 nan 8.300 nan 0.000 0.593 458 Q N 3.438 123.166 119.800 -0.121 0.000 2.349 458 Q HA 0.396 4.739 4.340 0.005 0.000 0.254 458 Q C -1.224 174.669 176.000 -0.178 0.000 0.980 458 Q CA -0.753 54.945 55.803 -0.175 0.000 0.924 458 Q CB 0.841 29.406 28.738 -0.289 0.000 1.209 458 Q HN 0.613 nan 8.270 nan 0.000 0.445 459 I N 3.545 123.992 120.570 -0.206 0.000 2.354 459 I HA 0.337 4.510 4.170 0.005 0.000 0.292 459 I C -1.199 174.763 176.117 -0.259 0.000 0.989 459 I CA 0.007 61.099 61.300 -0.346 0.000 1.188 459 I CB 1.440 39.105 38.000 -0.557 0.000 1.342 459 I HN 0.661 nan 8.210 nan 0.000 0.457 460 E N 4.501 124.564 120.200 -0.228 0.000 2.266 460 E HA 0.571 4.924 4.350 0.005 0.000 0.268 460 E C -1.103 175.555 176.600 0.096 0.000 0.879 460 E CA -0.895 55.490 56.400 -0.024 0.000 0.762 460 E CB 2.273 32.000 29.700 0.045 0.000 1.199 460 E HN 0.595 nan 8.360 nan 0.000 0.422 461 T N 1.068 115.732 114.554 0.183 0.000 2.864 461 T HA 0.417 4.770 4.350 0.005 0.000 0.299 461 T C -0.793 174.022 174.700 0.192 0.000 1.166 461 T CA -0.820 61.412 62.100 0.220 0.000 1.007 461 T CB 0.882 69.881 68.868 0.219 0.000 1.219 461 T HN 0.503 nan 8.240 nan 0.000 0.506 462 I N 0.933 121.603 120.570 0.165 0.000 2.692 462 I HA 0.522 4.695 4.170 0.005 0.000 0.284 462 I C 1.198 177.356 176.117 0.068 0.000 1.159 462 I CA 0.730 62.094 61.300 0.106 0.000 1.423 462 I CB 0.129 38.146 38.000 0.029 0.000 1.380 462 I HN 0.987 nan 8.210 nan 0.000 0.580 463 G N 4.082 112.918 108.800 0.060 0.000 2.153 463 G HA2 -0.313 3.650 3.960 0.005 0.000 0.252 463 G HA3 -0.313 3.650 3.960 0.005 0.000 0.252 463 G C 0.021 174.946 174.900 0.042 0.000 0.994 463 G CA 0.587 45.713 45.100 0.043 0.000 0.698 463 G HN 1.006 nan 8.290 nan 0.000 0.521 464 K N -0.029 120.406 120.400 0.059 0.000 2.482 464 K HA 0.506 4.828 4.320 0.005 0.000 0.251 464 K C 0.093 176.733 176.600 0.067 0.000 0.936 464 K CA -0.976 55.345 56.287 0.056 0.000 0.791 464 K CB 1.159 33.697 32.500 0.064 0.000 1.213 464 K HN 0.112 nan 8.250 nan 0.000 0.428 465 K N 3.093 123.525 120.400 0.053 0.000 2.401 465 K HA 0.114 4.437 4.320 0.005 0.000 0.278 465 K C -0.251 176.386 176.600 0.061 0.000 1.018 465 K CA -0.444 55.875 56.287 0.053 0.000 0.981 465 K CB 0.804 33.328 32.500 0.040 0.000 0.933 465 K HN 0.352 nan 8.250 nan 0.000 0.477 466 V N 0.000 119.951 119.914 0.062 0.000 2.409 466 V HA 0.000 4.123 4.120 0.005 0.000 0.244 466 V CA 0.000 62.338 62.300 0.063 0.000 1.235 466 V CB 0.000 31.864 31.823 0.068 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556