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 1npc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTGTNKVGTG KGVLGDTKSL NTTLSGSSYY LQDNTRGATI FTYDAKNRST DATA SEQUENCE LPGTLWADAD NVFNAAYDAA AVDAHYYAGK TYDYYKATFN RNSINDAGAP DATA SEQUENCE LKSTVHYGSN YNNAFWNGSQ MVYGDGDGVT FTSLSGGIDV IGHELTHAVT DATA SEQUENCE ENSSNLIYQN ESGALNEAIS DIFGTLVEFY DNRNPDWEIG EDIYTPGKAG DATA SEQUENCE DALRSMSDPT KYGDPDHYSK RYTGSSDNGG VHTNSGIINK QAYLLANGGT DATA SEQUENCE HYGVTVTGIG KDKLGAIYYR ANTQYFTQST TFSQARAGAV QAAADLYGAN DATA SEQUENCE SAEVAAVKQS FSAVGVN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 1 V CB 0.000 31.562 31.823 -0.434 0.000 1.184 2 T N 1.522 116.046 114.554 -0.051 0.000 2.812 2 T HA 0.851 5.203 4.350 0.003 0.000 0.282 2 T C 0.149 174.841 174.700 -0.012 0.000 0.990 2 T CA 0.418 62.509 62.100 -0.014 0.000 0.960 2 T CB 1.481 70.346 68.868 -0.005 0.000 0.948 2 T HN 1.390 nan 8.240 nan 0.000 0.438 3 G N 1.839 110.642 108.800 0.005 0.000 2.588 3 G HA2 0.539 4.501 3.960 0.003 0.000 0.281 3 G HA3 0.539 4.501 3.960 0.003 0.000 0.281 3 G C -1.249 173.663 174.900 0.021 0.000 1.223 3 G CA -0.541 44.567 45.100 0.015 0.000 0.871 3 G HN 0.594 nan 8.290 nan 0.000 0.492 4 T N 1.724 116.296 114.554 0.030 0.000 2.797 4 T HA 0.469 4.820 4.350 0.003 0.000 0.279 4 T C -0.327 174.410 174.700 0.060 0.000 0.991 4 T CA -0.519 61.603 62.100 0.037 0.000 0.979 4 T CB 1.120 70.007 68.868 0.033 0.000 0.943 4 T HN 0.363 nan 8.240 nan 0.000 0.444 5 N N 3.823 122.553 118.700 0.050 0.000 2.440 5 N HA 0.164 4.906 4.740 0.003 0.000 0.265 5 N C -0.048 175.513 175.510 0.084 0.000 1.239 5 N CA 0.309 53.393 53.050 0.057 0.000 0.909 5 N CB 0.340 38.844 38.487 0.028 0.000 1.066 5 N HN 0.341 nan 8.380 nan 0.000 0.474 6 K N 0.780 121.253 120.400 0.121 0.000 2.400 6 K HA 0.565 4.886 4.320 0.003 0.000 0.246 6 K C -0.913 175.751 176.600 0.108 0.000 0.995 6 K CA -0.819 55.556 56.287 0.147 0.000 0.840 6 K CB 2.141 34.803 32.500 0.271 0.000 1.293 6 K HN 0.072 nan 8.250 nan 0.000 0.445 7 V N 1.395 121.358 119.914 0.082 0.000 2.376 7 V HA 0.470 4.591 4.120 0.003 0.000 0.287 7 V C 0.522 176.640 176.094 0.040 0.000 1.015 7 V CA -0.716 61.616 62.300 0.054 0.000 0.834 7 V CB 1.320 33.165 31.823 0.036 0.000 1.001 7 V HN 0.895 nan 8.190 nan 0.000 0.428 8 G N 2.688 111.518 108.800 0.051 0.000 2.671 8 G HA2 0.695 4.656 3.960 0.003 0.000 0.275 8 G HA3 0.695 4.656 3.960 0.003 0.000 0.275 8 G C -0.555 174.382 174.900 0.062 0.000 1.368 8 G CA -0.427 44.707 45.100 0.057 0.000 1.044 8 G HN 0.608 nan 8.290 nan 0.000 0.543 9 T N -2.152 112.462 114.554 0.100 0.000 2.900 9 T HA 0.695 5.047 4.350 0.003 0.000 0.303 9 T C -0.283 174.490 174.700 0.122 0.000 1.142 9 T CA 0.359 62.496 62.100 0.061 0.000 1.007 9 T CB 1.542 70.419 68.868 0.015 0.000 1.156 9 T HN 1.464 nan 8.240 nan 0.000 0.490 10 G N 2.001 110.827 108.800 0.044 0.000 2.608 10 G HA2 0.607 4.569 3.960 0.003 0.000 0.291 10 G HA3 0.607 4.569 3.960 0.003 0.000 0.291 10 G C -2.038 172.840 174.900 -0.037 0.000 1.425 10 G CA -0.742 44.392 45.100 0.056 0.000 0.787 10 G HN 0.702 nan 8.290 nan 0.000 0.484 11 K N -0.372 120.010 120.400 -0.031 0.000 2.221 11 K HA 0.634 4.956 4.320 0.003 0.000 0.258 11 K C 0.642 177.185 176.600 -0.095 0.000 0.944 11 K CA -0.086 56.163 56.287 -0.063 0.000 0.823 11 K CB 1.888 34.372 32.500 -0.027 0.000 1.113 11 K HN 0.724 nan 8.250 nan 0.000 0.431 12 G N 0.550 109.269 108.800 -0.135 0.000 2.543 12 G HA2 0.120 4.082 3.960 0.003 0.000 0.290 12 G HA3 0.120 4.082 3.960 0.003 0.000 0.290 12 G C 0.917 175.771 174.900 -0.076 0.000 1.310 12 G CA -0.685 44.325 45.100 -0.150 0.000 1.025 12 G HN 0.398 nan 8.290 nan 0.000 0.502 13 V N -0.240 119.641 119.914 -0.055 0.000 2.324 13 V HA -0.142 3.979 4.120 0.003 0.000 0.250 13 V C 2.629 178.729 176.094 0.010 0.000 1.060 13 V CA 1.249 63.546 62.300 -0.005 0.000 1.042 13 V CB -0.518 31.316 31.823 0.018 0.000 0.650 13 V HN 0.347 nan 8.190 nan 0.000 0.450 14 L N 0.422 121.649 121.223 0.008 0.000 2.599 14 L HA 0.303 4.645 4.340 0.003 0.000 0.230 14 L C 1.770 178.636 176.870 -0.006 0.000 1.141 14 L CA 1.367 56.213 54.840 0.009 0.000 0.877 14 L CB -0.709 41.361 42.059 0.018 0.000 1.009 14 L HN 0.530 nan 8.230 nan 0.000 0.447 15 G N -0.912 107.877 108.800 -0.018 0.000 2.157 15 G HA2 -0.249 3.712 3.960 0.003 0.000 0.248 15 G HA3 -0.249 3.712 3.960 0.003 0.000 0.248 15 G C 0.071 174.948 174.900 -0.039 0.000 0.979 15 G CA 0.323 45.409 45.100 -0.022 0.000 0.650 15 G HN 0.494 nan 8.290 nan 0.000 0.529 16 D N 0.607 120.971 120.400 -0.060 0.000 2.304 16 D HA 0.469 5.111 4.640 0.003 0.000 0.247 16 D C 0.096 176.330 176.300 -0.110 0.000 1.089 16 D CA -0.068 53.884 54.000 -0.080 0.000 0.910 16 D CB 1.003 41.748 40.800 -0.092 0.000 1.199 16 D HN -0.002 nan 8.370 nan 0.000 0.426 17 T N 1.571 116.065 114.554 -0.101 0.000 2.856 17 T HA 0.312 4.664 4.350 0.003 0.000 0.292 17 T C 0.176 174.778 174.700 -0.164 0.000 0.980 17 T CA -0.370 61.667 62.100 -0.105 0.000 1.091 17 T CB 0.796 69.624 68.868 -0.066 0.000 0.936 17 T HN 0.229 nan 8.240 nan 0.000 0.503 18 K N 1.377 121.662 120.400 -0.192 0.000 2.435 18 K HA 0.511 4.833 4.320 0.003 0.000 0.251 18 K C -0.553 175.975 176.600 -0.120 0.000 0.954 18 K CA -0.671 55.451 56.287 -0.276 0.000 0.820 18 K CB 2.076 34.277 32.500 -0.498 0.000 1.292 18 K HN 0.412 nan 8.250 nan 0.000 0.436 19 S N 2.182 117.862 115.700 -0.033 0.000 2.465 19 S HA 0.416 4.887 4.470 0.003 0.000 0.279 19 S C -0.675 173.986 174.600 0.101 0.000 1.201 19 S CA -0.638 57.593 58.200 0.052 0.000 1.053 19 S CB 0.018 63.273 63.200 0.093 0.000 0.953 19 S HN 0.309 nan 8.310 nan 0.000 0.488 20 L N 4.635 125.882 121.223 0.041 0.000 2.346 20 L HA 0.555 4.896 4.340 0.003 0.000 0.276 20 L C -0.141 176.752 176.870 0.038 0.000 1.006 20 L CA -0.999 53.857 54.840 0.026 0.000 0.817 20 L CB 1.354 43.352 42.059 -0.101 0.000 1.272 20 L HN 0.455 nan 8.230 nan 0.000 0.421 21 N N 1.918 120.648 118.700 0.051 0.000 2.439 21 N HA 0.387 5.129 4.740 0.003 0.000 0.249 21 N C -0.270 175.331 175.510 0.151 0.000 1.003 21 N CA -0.127 52.957 53.050 0.055 0.000 0.942 21 N CB 1.802 40.269 38.487 -0.033 0.000 1.115 21 N HN 0.741 nan 8.380 nan 0.000 0.505 22 T N -1.463 113.168 114.554 0.128 0.000 2.773 22 T HA 0.631 4.983 4.350 0.003 0.000 0.278 22 T C -0.165 174.649 174.700 0.190 0.000 1.011 22 T CA -0.610 61.586 62.100 0.160 0.000 1.014 22 T CB 1.708 70.700 68.868 0.207 0.000 1.293 22 T HN 0.138 nan 8.240 nan 0.000 0.554 23 T N 1.540 116.243 114.554 0.248 0.000 2.881 23 T HA 0.545 4.897 4.350 0.003 0.000 0.290 23 T C -1.275 173.571 174.700 0.244 0.000 1.000 23 T CA -0.583 61.642 62.100 0.208 0.000 0.978 23 T CB 1.313 70.270 68.868 0.150 0.000 0.997 23 T HN 0.725 nan 8.240 nan 0.000 0.443 24 L N 3.464 124.761 121.223 0.124 0.000 2.265 24 L HA 0.780 5.121 4.340 0.003 0.000 0.288 24 L C -0.229 176.638 176.870 -0.004 0.000 1.058 24 L CA 0.292 55.085 54.840 -0.078 0.000 0.809 24 L CB 1.081 43.011 42.059 -0.216 0.000 1.179 24 L HN 0.594 nan 8.230 nan 0.000 0.429 25 S N 4.247 119.973 115.700 0.044 0.000 2.750 25 S HA 0.724 5.196 4.470 0.003 0.000 0.276 25 S C 0.171 174.819 174.600 0.080 0.000 1.165 25 S CA 0.229 58.470 58.200 0.069 0.000 1.047 25 S CB 0.333 63.576 63.200 0.071 0.000 1.056 25 S HN 1.666 nan 8.310 nan 0.000 0.481 26 G N 4.121 112.930 108.800 0.015 0.000 2.543 26 G HA2 -0.318 3.644 3.960 0.003 0.000 0.286 26 G HA3 -0.318 3.644 3.960 0.003 0.000 0.286 26 G C 1.027 175.908 174.900 -0.032 0.000 1.153 26 G CA 0.963 46.070 45.100 0.011 0.000 0.968 26 G HN 1.971 nan 8.290 nan 0.000 0.544 27 S N -0.007 115.680 115.700 -0.021 0.000 2.539 27 S HA 0.575 5.046 4.470 0.003 0.000 0.221 27 S C 0.840 175.365 174.600 -0.124 0.000 0.987 27 S CA 1.111 59.273 58.200 -0.064 0.000 0.929 27 S CB -0.014 63.171 63.200 -0.025 0.000 0.832 27 S HN 1.561 nan 8.310 nan 0.000 0.492 28 S N 0.088 115.714 115.700 -0.123 0.000 2.689 28 S HA 0.716 5.188 4.470 0.003 0.000 0.306 28 S C -1.527 172.886 174.600 -0.312 0.000 1.104 28 S CA -0.701 57.375 58.200 -0.207 0.000 0.973 28 S CB 0.551 63.602 63.200 -0.248 0.000 1.121 28 S HN 0.346 nan 8.310 nan 0.000 0.523 29 Y N -0.014 120.202 120.300 -0.141 0.000 2.360 29 Y HA 0.572 5.123 4.550 0.003 0.000 0.337 29 Y C -0.757 175.044 175.900 -0.164 0.000 1.039 29 Y CA -0.665 57.436 58.100 0.001 0.000 1.109 29 Y CB 0.892 39.408 38.460 0.093 0.000 1.201 29 Y HN 0.566 nan 8.280 nan 0.000 0.458 30 Y N 1.782 122.246 120.300 0.274 0.000 2.429 30 Y HA 0.410 4.961 4.550 0.003 0.000 0.342 30 Y C -0.227 175.731 175.900 0.096 0.000 1.004 30 Y CA -1.153 57.070 58.100 0.205 0.000 1.075 30 Y CB 1.332 39.867 38.460 0.125 0.000 1.214 30 Y HN 0.421 nan 8.280 nan 0.000 0.455 31 L N 3.801 125.083 121.223 0.099 0.000 2.415 31 L HA 0.151 4.492 4.340 0.003 0.000 0.269 31 L C -0.270 176.491 176.870 -0.182 0.000 1.244 31 L CA 0.416 55.023 54.840 -0.389 0.000 1.113 31 L CB -0.347 41.227 42.059 -0.808 0.000 1.352 31 L HN 0.573 nan 8.230 nan 0.000 0.433 32 Q N 1.925 121.735 119.800 0.017 0.000 2.274 32 Q HA 0.204 4.546 4.340 0.003 0.000 0.268 32 Q C -1.490 174.528 176.000 0.029 0.000 1.015 32 Q CA -0.748 55.063 55.803 0.012 0.000 0.775 32 Q CB 2.364 31.118 28.738 0.026 0.000 1.256 32 Q HN 0.254 nan 8.270 nan 0.000 0.442 33 D N 3.046 123.420 120.400 -0.042 0.000 2.427 33 D HA 0.214 4.855 4.640 0.003 0.000 0.226 33 D C -0.151 176.031 176.300 -0.198 0.000 1.076 33 D CA -0.275 53.663 54.000 -0.103 0.000 0.849 33 D CB 0.886 41.556 40.800 -0.217 0.000 1.052 33 D HN 0.594 nan 8.370 nan 0.000 0.515 34 N N 1.901 120.518 118.700 -0.137 0.000 2.336 34 N HA -0.075 4.667 4.740 0.003 0.000 0.189 34 N C 1.524 176.958 175.510 -0.127 0.000 1.113 34 N CA 0.310 53.278 53.050 -0.136 0.000 0.858 34 N CB 0.430 38.870 38.487 -0.079 0.000 0.970 34 N HN 0.528 nan 8.380 nan 0.000 0.471 35 T N -1.533 112.941 114.554 -0.134 0.000 2.915 35 T HA 0.037 4.389 4.350 0.003 0.000 0.269 35 T C 1.233 175.836 174.700 -0.161 0.000 1.071 35 T CA 0.626 62.653 62.100 -0.122 0.000 1.132 35 T CB 0.330 69.136 68.868 -0.103 0.000 0.878 35 T HN 0.045 nan 8.240 nan 0.000 0.479 36 R N -0.360 119.980 120.500 -0.266 0.000 2.606 36 R HA 0.632 4.973 4.340 0.003 0.000 0.249 36 R C 2.060 178.153 176.300 -0.345 0.000 1.127 36 R CA -0.095 55.764 56.100 -0.403 0.000 1.133 36 R CB 0.197 30.020 30.300 -0.795 0.000 1.243 36 R HN 0.164 nan 8.270 nan 0.000 0.558 37 G N -0.272 108.340 108.800 -0.314 0.000 2.471 37 G HA2 -0.016 3.946 3.960 0.003 0.000 0.219 37 G HA3 -0.016 3.946 3.960 0.003 0.000 0.219 37 G C 0.053 174.916 174.900 -0.061 0.000 1.125 37 G CA 0.761 45.840 45.100 -0.035 0.000 0.775 37 G HN 0.562 nan 8.290 nan 0.000 0.548 38 A N -0.461 122.206 122.820 -0.254 0.000 2.365 38 A HA 0.695 5.017 4.320 0.003 0.000 0.318 38 A C -0.077 177.377 177.584 -0.217 0.000 1.091 38 A CA -0.402 51.566 52.037 -0.116 0.000 0.763 38 A CB 1.212 20.251 19.000 0.065 0.000 1.248 38 A HN 0.030 nan 8.150 nan 0.000 0.442 39 T N 2.166 116.636 114.554 -0.140 0.000 2.907 39 T HA 0.464 4.816 4.350 0.003 0.000 0.298 39 T C -0.062 174.439 174.700 -0.331 0.000 1.017 39 T CA 0.533 62.450 62.100 -0.304 0.000 1.118 39 T CB 0.090 68.734 68.868 -0.372 0.000 0.948 39 T HN 0.397 nan 8.240 nan 0.000 0.531 40 I N 3.505 123.825 120.570 -0.416 0.000 2.389 40 I HA 0.443 4.614 4.170 0.003 0.000 0.288 40 I C -0.983 174.989 176.117 -0.241 0.000 0.999 40 I CA -0.713 60.464 61.300 -0.205 0.000 1.129 40 I CB 1.052 38.935 38.000 -0.196 0.000 1.288 40 I HN 0.491 nan 8.210 nan 0.000 0.444 41 F N 3.130 123.176 119.950 0.159 0.000 2.508 41 F HA 0.581 5.110 4.527 0.002 0.000 0.325 41 F C 0.252 176.116 175.800 0.107 0.000 1.090 41 F CA -0.766 57.291 58.000 0.096 0.000 0.945 41 F CB 2.055 41.076 39.000 0.034 0.000 1.156 41 F HN 0.181 nan 8.300 nan 0.000 0.463 42 T N 2.185 116.809 114.554 0.117 0.000 2.824 42 T HA 0.566 4.918 4.350 0.003 0.000 0.282 42 T C -1.332 173.395 174.700 0.046 0.000 0.993 42 T CA -0.658 61.520 62.100 0.131 0.000 0.967 42 T CB 0.670 69.539 68.868 0.002 0.000 0.960 42 T HN 0.262 nan 8.240 nan 0.000 0.441 43 Y N 0.810 121.276 120.300 0.277 0.000 2.549 43 Y HA 0.599 5.151 4.550 0.003 0.000 0.339 43 Y C 0.119 176.233 175.900 0.357 0.000 1.053 43 Y CA -1.576 56.705 58.100 0.300 0.000 1.105 43 Y CB 1.094 39.669 38.460 0.191 0.000 1.258 43 Y HN 0.452 nan 8.280 nan 0.000 0.478 44 D N 0.426 121.130 120.400 0.507 0.000 2.381 44 D HA 0.527 5.168 4.640 0.003 0.000 0.235 44 D C -0.059 176.418 176.300 0.295 0.000 1.068 44 D CA -0.331 53.898 54.000 0.381 0.000 0.832 44 D CB 1.686 42.538 40.800 0.086 0.000 1.101 44 D HN 0.662 nan 8.370 nan 0.000 0.515 45 A N 3.766 126.773 122.820 0.312 0.000 2.308 45 A HA 0.140 4.462 4.320 0.003 0.000 0.217 45 A C 0.804 178.516 177.584 0.214 0.000 1.216 45 A CA -0.075 52.111 52.037 0.249 0.000 0.864 45 A CB -0.278 18.901 19.000 0.297 0.000 0.902 45 A HN 0.711 nan 8.150 nan 0.000 0.499 46 K N -0.322 120.239 120.400 0.269 0.000 3.077 46 K HA -0.248 4.074 4.320 0.003 0.000 0.264 46 K C -0.210 176.482 176.600 0.154 0.000 1.008 46 K CA 0.680 57.097 56.287 0.217 0.000 0.740 46 K CB -2.293 30.269 32.500 0.103 0.000 1.273 46 K HN 0.751 nan 8.250 nan 0.000 0.477 47 N N -0.975 117.837 118.700 0.187 0.000 2.754 47 N HA -0.213 4.528 4.740 0.003 0.000 0.248 47 N C -0.567 174.949 175.510 0.011 0.000 1.093 47 N CA 1.307 54.416 53.050 0.098 0.000 0.699 47 N CB -0.428 38.107 38.487 0.080 0.000 1.016 47 N HN 0.415 nan 8.380 nan 0.000 0.552 48 R N -0.596 119.911 120.500 0.012 0.000 2.892 48 R HA 0.533 4.874 4.340 0.003 0.000 0.265 48 R C -0.339 175.896 176.300 -0.109 0.000 1.025 48 R CA -0.746 55.333 56.100 -0.034 0.000 0.982 48 R CB 1.369 31.680 30.300 0.018 0.000 1.185 48 R HN -0.057 nan 8.270 nan 0.000 0.484 49 S N 1.292 116.917 115.700 -0.126 0.000 3.700 49 S HA 0.121 4.592 4.470 0.003 0.000 0.192 49 S C -0.475 174.179 174.600 0.090 0.000 1.430 49 S CA -0.296 57.826 58.200 -0.130 0.000 0.999 49 S CB -0.199 62.889 63.200 -0.186 0.000 1.411 49 S HN 0.598 nan 8.310 nan 0.000 0.491 50 T N -0.324 114.336 114.554 0.177 0.000 2.896 50 T HA 0.779 5.131 4.350 0.003 0.000 0.297 50 T C -0.801 173.975 174.700 0.128 0.000 1.108 50 T CA -0.874 61.301 62.100 0.126 0.000 1.004 50 T CB 1.157 70.062 68.868 0.062 0.000 1.159 50 T HN 0.154 nan 8.240 nan 0.000 0.499 51 L N 2.179 123.415 121.223 0.021 0.000 2.388 51 L HA 0.547 4.888 4.340 0.003 0.000 0.264 51 L C -1.535 175.267 176.870 -0.114 0.000 0.998 51 L CA -2.087 52.710 54.840 -0.072 0.000 0.817 51 L CB 2.639 44.605 42.059 -0.154 0.000 1.338 51 L HN 0.592 nan 8.230 nan 0.000 0.414 52 P HA 0.243 nan 4.420 nan 0.000 0.252 52 P C 0.493 177.697 177.300 -0.160 0.000 1.218 52 P CA 0.426 63.334 63.100 -0.320 0.000 0.807 52 P CB 0.947 32.191 31.700 -0.761 0.000 1.072 53 G N -0.378 108.399 108.800 -0.038 0.000 2.512 53 G HA2 -0.137 3.824 3.960 0.003 0.000 0.210 53 G HA3 -0.137 3.824 3.960 0.003 0.000 0.210 53 G C -0.821 174.208 174.900 0.216 0.000 1.295 53 G CA -0.476 44.693 45.100 0.114 0.000 0.934 53 G HN 0.180 nan 8.290 nan 0.000 0.554 54 T N 0.826 115.545 114.554 0.274 0.000 2.795 54 T HA 0.537 4.888 4.350 0.003 0.000 0.282 54 T C 0.446 175.361 174.700 0.358 0.000 0.980 54 T CA -0.130 62.138 62.100 0.281 0.000 1.012 54 T CB 1.425 70.375 68.868 0.137 0.000 0.936 54 T HN 0.910 nan 8.240 nan 0.000 0.457 55 L N 4.209 125.607 121.223 0.291 0.000 2.525 55 L HA 0.153 4.495 4.340 0.003 0.000 0.278 55 L C -0.128 176.875 176.870 0.222 0.000 1.218 55 L CA -0.164 54.685 54.840 0.016 0.000 0.878 55 L CB 0.189 42.228 42.059 -0.034 0.000 1.127 55 L HN 0.636 nan 8.230 nan 0.000 0.492 56 W N 6.662 127.987 121.300 0.042 0.000 2.368 56 W HA 0.476 5.138 4.660 0.003 0.000 0.316 56 W C -0.602 175.956 176.519 0.065 0.000 1.375 56 W CA -0.466 56.928 57.345 0.083 0.000 1.261 56 W CB 0.706 30.180 29.460 0.023 0.000 1.298 56 W HN 0.699 nan 8.180 nan 0.000 0.539 57 A N 5.124 128.011 122.820 0.112 0.000 2.356 57 A HA 0.463 4.784 4.320 0.003 0.000 0.310 57 A C -1.496 176.112 177.584 0.041 0.000 1.075 57 A CA -0.596 51.351 52.037 -0.151 0.000 0.746 57 A CB 1.600 20.375 19.000 -0.376 0.000 1.221 57 A HN 0.590 nan 8.150 nan 0.000 0.443 58 D N 1.172 121.621 120.400 0.082 0.000 2.575 58 D HA 0.632 5.274 4.640 0.003 0.000 0.236 58 D C 0.822 177.132 176.300 0.017 0.000 1.075 58 D CA 0.186 54.204 54.000 0.031 0.000 0.860 58 D CB 1.991 42.678 40.800 -0.188 0.000 1.475 58 D HN 0.482 nan 8.370 nan 0.000 0.474 59 A N 2.344 125.149 122.820 -0.025 0.000 1.970 59 A HA -0.010 4.312 4.320 0.003 0.000 0.216 59 A C 1.134 178.778 177.584 0.101 0.000 1.170 59 A CA 1.370 53.427 52.037 0.033 0.000 0.645 59 A CB -0.091 18.905 19.000 -0.006 0.000 0.816 59 A HN 0.696 nan 8.150 nan 0.000 0.447 60 D N -3.383 116.984 120.400 -0.055 0.000 2.500 60 D HA 0.048 4.689 4.640 0.003 0.000 0.217 60 D C 0.383 176.404 176.300 -0.466 0.000 1.159 60 D CA 0.214 54.139 54.000 -0.124 0.000 0.828 60 D CB -0.989 39.738 40.800 -0.121 0.000 1.039 60 D HN 0.434 nan 8.370 nan 0.000 0.512 61 N N -0.746 117.515 118.700 -0.731 0.000 2.901 61 N HA -0.141 4.601 4.740 0.003 0.000 0.248 61 N C -1.279 173.954 175.510 -0.461 0.000 1.044 61 N CA 0.281 52.839 53.050 -0.820 0.000 0.847 61 N CB -0.626 37.086 38.487 -1.291 0.000 1.127 61 N HN 0.032 nan 8.380 nan 0.000 0.562 62 V N 1.804 121.359 119.914 -0.599 0.000 2.407 62 V HA 0.434 4.555 4.120 0.003 0.000 0.291 62 V C -0.351 175.413 176.094 -0.550 0.000 1.018 62 V CA -0.358 61.729 62.300 -0.354 0.000 0.842 62 V CB 1.038 32.739 31.823 -0.204 0.000 0.996 62 V HN 0.140 nan 8.190 nan 0.000 0.426 63 F N 3.200 123.112 119.950 -0.063 0.000 2.550 63 F HA 0.414 4.943 4.527 0.003 0.000 0.312 63 F C 1.154 176.932 175.800 -0.036 0.000 1.256 63 F CA -0.307 57.666 58.000 -0.045 0.000 1.182 63 F CB -0.060 38.861 39.000 -0.132 0.000 1.383 63 F HN 0.484 nan 8.300 nan 0.000 0.541 64 N N 0.338 119.079 118.700 0.068 0.000 2.236 64 N HA 0.227 4.969 4.740 0.003 0.000 0.196 64 N C 0.795 176.347 175.510 0.069 0.000 1.114 64 N CA -0.267 52.814 53.050 0.051 0.000 0.859 64 N CB 0.513 39.008 38.487 0.014 0.000 0.982 64 N HN 0.342 nan 8.380 nan 0.000 0.493 65 A N 0.679 123.564 122.820 0.107 0.000 2.366 65 A HA 0.524 4.846 4.320 0.003 0.000 0.249 65 A C 1.412 179.095 177.584 0.164 0.000 1.084 65 A CA -0.044 52.075 52.037 0.136 0.000 0.794 65 A CB 0.331 19.443 19.000 0.186 0.000 1.034 65 A HN 0.241 nan 8.150 nan 0.000 0.491 66 A N 0.244 123.159 122.820 0.157 0.000 1.940 66 A HA -0.152 4.169 4.320 0.003 0.000 0.219 66 A C 1.876 179.608 177.584 0.247 0.000 1.176 66 A CA 2.042 54.175 52.037 0.161 0.000 0.631 66 A CB -0.829 18.253 19.000 0.136 0.000 0.814 66 A HN 1.073 nan 8.150 nan 0.000 0.446 67 Y N 1.032 121.434 120.300 0.170 0.000 2.497 67 Y HA -0.126 4.426 4.550 0.003 0.000 0.292 67 Y C 1.435 177.615 175.900 0.466 0.000 1.137 67 Y CA 1.318 59.583 58.100 0.274 0.000 1.285 67 Y CB -0.038 38.545 38.460 0.204 0.000 0.991 67 Y HN 0.374 nan 8.280 nan 0.000 0.556 68 D N -0.428 120.177 120.400 0.341 0.000 2.162 68 D HA -0.087 4.554 4.640 0.003 0.000 0.203 68 D C 2.350 178.611 176.300 -0.064 0.000 0.967 68 D CA 1.087 55.209 54.000 0.203 0.000 0.840 68 D CB -0.573 40.387 40.800 0.267 0.000 0.972 68 D HN 0.373 nan 8.370 nan 0.000 0.482 69 A N 1.663 124.478 122.820 -0.007 0.000 1.909 69 A HA -0.295 4.026 4.320 0.003 0.000 0.221 69 A C 2.364 179.850 177.584 -0.164 0.000 1.223 69 A CA 3.148 55.143 52.037 -0.071 0.000 0.658 69 A CB -1.049 17.948 19.000 -0.006 0.000 0.831 69 A HN 0.283 nan 8.150 nan 0.000 0.462 70 A N -0.814 121.899 122.820 -0.178 0.000 1.902 70 A HA 0.161 4.483 4.320 0.003 0.000 0.217 70 A C 2.532 179.884 177.584 -0.387 0.000 1.181 70 A CA 2.349 54.226 52.037 -0.266 0.000 0.623 70 A CB -1.047 17.781 19.000 -0.288 0.000 0.818 70 A HN 1.291 nan 8.150 nan 0.000 0.443 71 A N -0.647 121.858 122.820 -0.524 0.000 1.930 71 A HA 0.029 4.350 4.320 0.003 0.000 0.217 71 A C 2.213 179.462 177.584 -0.558 0.000 1.175 71 A CA 1.663 53.298 52.037 -0.670 0.000 0.627 71 A CB -0.876 17.269 19.000 -1.424 0.000 0.815 71 A HN 0.371 nan 8.150 nan 0.000 0.443 72 V N 0.466 120.078 119.914 -0.505 0.000 2.343 72 V HA -0.252 3.869 4.120 0.003 0.000 0.247 72 V C 2.206 178.105 176.094 -0.324 0.000 1.051 72 V CA 2.452 64.509 62.300 -0.405 0.000 1.036 72 V CB -0.732 30.904 31.823 -0.313 0.000 0.654 72 V HN 0.491 nan 8.190 nan 0.000 0.451 73 D N -0.031 120.166 120.400 -0.338 0.000 2.123 73 D HA -0.038 4.604 4.640 0.003 0.000 0.200 73 D C 2.236 178.363 176.300 -0.288 0.000 0.976 73 D CA 1.470 55.230 54.000 -0.400 0.000 0.831 73 D CB -0.371 40.273 40.800 -0.260 0.000 0.974 73 D HN 0.381 nan 8.370 nan 0.000 0.469 74 A N 0.196 122.847 122.820 -0.282 0.000 1.883 74 A HA -0.267 4.055 4.320 0.003 0.000 0.217 74 A C 2.063 179.628 177.584 -0.032 0.000 1.186 74 A CA 2.056 53.948 52.037 -0.243 0.000 0.624 74 A CB -0.934 17.870 19.000 -0.326 0.000 0.822 74 A HN 0.303 nan 8.150 nan 0.000 0.444 75 H N -2.183 116.777 119.070 -0.184 0.000 2.270 75 H HA -0.188 4.370 4.556 0.003 0.000 0.299 75 H C 1.894 177.159 175.328 -0.104 0.000 1.077 75 H CA 2.310 58.265 56.048 -0.155 0.000 1.294 75 H CB -0.623 28.975 29.762 -0.273 0.000 1.371 75 H HN 0.539 nan 8.280 nan 0.000 0.491 76 Y N -0.003 120.128 120.300 -0.282 0.000 2.053 76 Y HA -0.357 4.195 4.550 0.003 0.000 0.277 76 Y C 2.018 177.817 175.900 -0.169 0.000 1.159 76 Y CA 2.157 60.069 58.100 -0.314 0.000 1.125 76 Y CB -0.789 37.426 38.460 -0.409 0.000 0.969 76 Y HN 0.269 nan 8.280 nan 0.000 0.492 77 Y N -0.374 119.993 120.300 0.111 0.000 2.274 77 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 77 Y C 2.591 178.504 175.900 0.021 0.000 1.145 77 Y CA 0.663 58.806 58.100 0.073 0.000 1.203 77 Y CB -1.405 37.117 38.460 0.102 0.000 0.984 77 Y HN 0.265 nan 8.280 nan 0.000 0.533 78 A N -0.025 122.879 122.820 0.141 0.000 1.929 78 A HA -0.010 4.311 4.320 0.003 0.000 0.216 78 A C 2.634 180.247 177.584 0.048 0.000 1.176 78 A CA 1.488 53.596 52.037 0.118 0.000 0.628 78 A CB -1.319 17.753 19.000 0.120 0.000 0.816 78 A HN 0.431 nan 8.150 nan 0.000 0.444 79 G N -0.272 108.471 108.800 -0.095 0.000 2.408 79 G HA2 -0.182 3.779 3.960 0.003 0.000 0.217 79 G HA3 -0.182 3.779 3.960 0.003 0.000 0.217 79 G C 1.607 176.487 174.900 -0.033 0.000 1.150 79 G CA 0.879 45.899 45.100 -0.134 0.000 0.776 79 G HN 0.414 nan 8.290 nan 0.000 0.542 80 K N 0.232 120.595 120.400 -0.062 0.000 2.148 80 K HA -0.040 4.282 4.320 0.003 0.000 0.204 80 K C 2.621 179.304 176.600 0.139 0.000 1.050 80 K CA 1.287 57.605 56.287 0.052 0.000 0.942 80 K CB -0.472 32.086 32.500 0.096 0.000 0.724 80 K HN 0.248 nan 8.250 nan 0.000 0.446 81 T N 0.610 115.252 114.554 0.147 0.000 2.812 81 T HA -0.143 4.208 4.350 0.003 0.000 0.264 81 T C 1.630 176.465 174.700 0.225 0.000 1.042 81 T CA 0.929 63.133 62.100 0.174 0.000 1.140 81 T CB -0.370 68.605 68.868 0.179 0.000 0.870 81 T HN 0.237 nan 8.240 nan 0.000 0.445 82 Y N 2.542 122.891 120.300 0.082 0.000 2.128 82 Y HA -0.218 4.334 4.550 0.004 0.000 0.284 82 Y C 2.005 177.924 175.900 0.032 0.000 1.154 82 Y CA 1.542 59.678 58.100 0.061 0.000 1.149 82 Y CB -0.510 37.949 38.460 -0.002 0.000 0.976 82 Y HN 0.115 nan 8.280 nan 0.000 0.505 83 D N -0.746 119.787 120.400 0.223 0.000 2.116 83 D HA -0.272 4.370 4.640 0.003 0.000 0.193 83 D C 1.990 178.140 176.300 -0.251 0.000 0.998 83 D CA 1.955 56.012 54.000 0.094 0.000 0.836 83 D CB -0.993 39.921 40.800 0.191 0.000 0.951 83 D HN 0.550 nan 8.370 nan 0.000 0.449 84 Y N 0.267 120.201 120.300 -0.610 0.000 2.114 84 Y HA -0.337 4.215 4.550 0.002 0.000 0.282 84 Y C 2.195 177.674 175.900 -0.701 0.000 1.165 84 Y CA 1.657 59.099 58.100 -1.097 0.000 1.148 84 Y CB -0.689 37.224 38.460 -0.912 0.000 0.972 84 Y HN -0.015 nan 8.280 nan 0.000 0.504 85 Y N 0.301 120.327 120.300 -0.456 0.000 2.242 85 Y HA -0.151 4.400 4.550 0.002 0.000 0.291 85 Y C 2.531 178.142 175.900 -0.481 0.000 1.137 85 Y CA 1.937 59.769 58.100 -0.446 0.000 1.181 85 Y CB -0.521 37.787 38.460 -0.252 0.000 0.989 85 Y HN 0.089 nan 8.280 nan 0.000 0.527 86 K N 0.521 120.715 120.400 -0.344 0.000 2.025 86 K HA -0.089 4.233 4.320 0.003 0.000 0.207 86 K C 2.157 178.614 176.600 -0.239 0.000 1.049 86 K CA 1.578 57.688 56.287 -0.295 0.000 0.933 86 K CB -0.703 31.621 32.500 -0.293 0.000 0.714 86 K HN 0.163 nan 8.250 nan 0.000 0.438 87 A N -0.500 122.151 122.820 -0.281 0.000 1.897 87 A HA -0.072 4.250 4.320 0.003 0.000 0.215 87 A C 2.188 179.549 177.584 -0.372 0.000 1.181 87 A CA 2.054 53.948 52.037 -0.239 0.000 0.620 87 A CB -0.917 18.005 19.000 -0.130 0.000 0.821 87 A HN 0.452 nan 8.150 nan 0.000 0.443 88 T N -1.158 112.980 114.554 -0.692 0.000 2.851 88 T HA 0.040 4.391 4.350 0.003 0.000 0.262 88 T C 0.856 175.001 174.700 -0.925 0.000 1.043 88 T CA 1.440 62.938 62.100 -1.004 0.000 1.140 88 T CB -0.267 67.522 68.868 -1.798 0.000 0.872 88 T HN 0.446 nan 8.240 nan 0.000 0.446 89 F N -0.020 119.654 119.950 -0.460 0.000 2.798 89 F HA 0.450 4.980 4.527 0.005 0.000 0.328 89 F C 0.742 176.391 175.800 -0.251 0.000 1.098 89 F CA -0.973 56.776 58.000 -0.419 0.000 1.172 89 F CB -0.342 38.136 39.000 -0.869 0.000 1.072 89 F HN -0.051 nan 8.300 nan 0.000 0.555 90 N N 1.776 120.418 118.700 -0.096 0.000 2.783 90 N HA -0.247 4.494 4.740 0.003 0.000 0.247 90 N C -0.067 175.418 175.510 -0.041 0.000 1.089 90 N CA 0.241 53.254 53.050 -0.063 0.000 0.690 90 N CB -0.757 37.712 38.487 -0.030 0.000 0.991 90 N HN 0.401 nan 8.380 nan 0.000 0.552 91 R N 0.940 121.400 120.500 -0.067 0.000 2.265 91 R HA 0.271 4.613 4.340 0.003 0.000 0.319 91 R C -0.208 175.976 176.300 -0.194 0.000 1.006 91 R CA -0.480 55.578 56.100 -0.070 0.000 0.880 91 R CB 0.466 30.756 30.300 -0.016 0.000 1.077 91 R HN 0.352 nan 8.270 nan 0.000 0.454 92 N N 3.294 121.917 118.700 -0.129 0.000 2.767 92 N HA 0.034 4.776 4.740 0.003 0.000 0.238 92 N C -1.223 174.248 175.510 -0.065 0.000 1.083 92 N CA 0.139 53.129 53.050 -0.100 0.000 0.964 92 N CB 0.426 38.932 38.487 0.031 0.000 1.252 92 N HN 0.709 nan 8.380 nan 0.000 0.512 93 S N 1.335 116.913 115.700 -0.204 0.000 3.976 93 S HA -0.212 4.259 4.470 0.003 0.000 0.652 93 S C 1.265 175.754 174.600 -0.184 0.000 1.522 93 S CA 0.229 58.392 58.200 -0.062 0.000 1.667 93 S CB -0.840 62.452 63.200 0.153 0.000 0.332 93 S HN 0.573 nan 8.310 nan 0.000 1.594 94 I N 0.942 121.408 120.570 -0.172 0.000 2.315 94 I HA -0.156 4.016 4.170 0.003 0.000 0.251 94 I C 1.479 177.481 176.117 -0.192 0.000 1.125 94 I CA 2.286 63.430 61.300 -0.261 0.000 1.392 94 I CB -0.614 37.208 38.000 -0.297 0.000 1.065 94 I HN 0.634 nan 8.210 nan 0.000 0.424 95 N N -0.476 118.165 118.700 -0.099 0.000 2.203 95 N HA -0.040 4.702 4.740 0.003 0.000 0.207 95 N C 0.472 175.947 175.510 -0.057 0.000 1.130 95 N CA 0.476 53.486 53.050 -0.066 0.000 0.861 95 N CB -0.126 38.352 38.487 -0.015 0.000 1.005 95 N HN 0.346 nan 8.380 nan 0.000 0.507 96 D N -1.158 119.200 120.400 -0.071 0.000 3.079 96 D HA -0.190 4.451 4.640 0.003 0.000 0.214 96 D C -0.136 176.156 176.300 -0.014 0.000 1.145 96 D CA 1.210 55.182 54.000 -0.047 0.000 0.958 96 D CB -1.336 39.439 40.800 -0.041 0.000 1.117 96 D HN 0.594 nan 8.370 nan 0.000 0.416 97 A N -0.800 122.022 122.820 0.004 0.000 2.592 97 A HA 0.641 4.963 4.320 0.003 0.000 0.290 97 A C 1.510 179.124 177.584 0.051 0.000 0.998 97 A CA 0.929 52.981 52.037 0.024 0.000 0.983 97 A CB 0.206 19.218 19.000 0.020 0.000 1.240 97 A HN 1.132 nan 8.150 nan 0.000 0.535 98 G N -0.387 108.459 108.800 0.077 0.000 2.176 98 G HA2 0.111 4.072 3.960 0.003 0.000 0.252 98 G HA3 0.111 4.072 3.960 0.003 0.000 0.252 98 G C 0.531 175.497 174.900 0.111 0.000 1.024 98 G CA 0.363 45.533 45.100 0.116 0.000 0.755 98 G HN 1.868 nan 8.290 nan 0.000 0.507 99 A N 0.610 123.492 122.820 0.103 0.000 2.498 99 A HA 0.626 4.948 4.320 0.003 0.000 0.239 99 A C -0.923 176.755 177.584 0.157 0.000 1.068 99 A CA -0.369 51.741 52.037 0.121 0.000 0.766 99 A CB 0.350 19.418 19.000 0.113 0.000 1.003 99 A HN 0.311 nan 8.150 nan 0.000 0.497 100 P HA 0.292 nan 4.420 nan 0.000 0.274 100 P C -0.927 176.543 177.300 0.283 0.000 1.231 100 P CA 0.009 63.260 63.100 0.250 0.000 0.790 100 P CB 0.549 32.494 31.700 0.408 0.000 0.951 101 L N 2.717 124.104 121.223 0.274 0.000 2.265 101 L HA 0.428 4.769 4.340 0.003 0.000 0.289 101 L C 0.771 177.875 176.870 0.390 0.000 1.033 101 L CA -0.340 54.678 54.840 0.298 0.000 0.814 101 L CB 0.841 43.024 42.059 0.206 0.000 1.203 101 L HN 0.233 nan 8.230 nan 0.000 0.423 102 K N 2.297 122.942 120.400 0.409 0.000 2.270 102 K HA 0.661 4.983 4.320 0.003 0.000 0.255 102 K C -1.003 175.811 176.600 0.356 0.000 0.936 102 K CA -0.579 55.973 56.287 0.441 0.000 0.809 102 K CB 2.507 35.209 32.500 0.336 0.000 1.131 102 K HN 0.462 nan 8.250 nan 0.000 0.427 103 S N 0.783 116.729 115.700 0.410 0.000 2.547 103 S HA 0.372 4.844 4.470 0.003 0.000 0.281 103 S C -0.906 173.917 174.600 0.371 0.000 1.118 103 S CA -0.701 57.714 58.200 0.359 0.000 0.947 103 S CB 2.016 65.497 63.200 0.468 0.000 1.053 103 S HN 0.443 nan 8.310 nan 0.000 0.482 104 T N 2.631 117.322 114.554 0.229 0.000 2.770 104 T HA 0.603 4.955 4.350 0.003 0.000 0.283 104 T C 0.110 174.972 174.700 0.270 0.000 0.988 104 T CA -0.556 61.683 62.100 0.232 0.000 0.957 104 T CB 0.951 69.851 68.868 0.054 0.000 0.930 104 T HN 0.573 nan 8.240 nan 0.000 0.443 105 V N 1.113 121.184 119.914 0.261 0.000 3.096 105 V HA 0.623 4.745 4.120 0.003 0.000 0.319 105 V C 0.020 176.209 176.094 0.158 0.000 1.103 105 V CA -0.824 61.560 62.300 0.142 0.000 1.016 105 V CB 1.183 32.935 31.823 -0.119 0.000 1.090 105 V HN 0.978 nan 8.190 nan 0.000 0.449 106 H N -0.965 118.254 119.070 0.249 0.000 2.886 106 H HA -0.191 4.367 4.556 0.003 0.000 0.294 106 H C -0.640 174.838 175.328 0.250 0.000 1.246 106 H CA 1.136 57.317 56.048 0.221 0.000 1.142 106 H CB -2.050 27.833 29.762 0.202 0.000 1.358 106 H HN 0.976 nan 8.280 nan 0.000 0.406 107 Y N 1.649 122.083 120.300 0.223 0.000 2.393 107 Y HA 0.419 4.971 4.550 0.003 0.000 0.338 107 Y C 1.239 177.191 175.900 0.087 0.000 1.029 107 Y CA 1.026 59.199 58.100 0.121 0.000 1.239 107 Y CB 0.372 38.868 38.460 0.060 0.000 1.170 107 Y HN 0.674 nan 8.280 nan 0.000 0.515 108 G N 3.506 111.991 108.800 -0.525 0.000 2.697 108 G HA2 -0.207 3.754 3.960 0.003 0.000 0.240 108 G HA3 -0.207 3.754 3.960 0.003 0.000 0.240 108 G C -0.823 174.013 174.900 -0.107 0.000 1.346 108 G CA -0.213 44.593 45.100 -0.490 0.000 0.887 108 G HN 1.000 nan 8.290 nan 0.000 0.569 109 S N 0.099 115.764 115.700 -0.058 0.000 2.530 109 S HA 0.545 5.017 4.470 0.003 0.000 0.322 109 S C 0.703 175.370 174.600 0.113 0.000 1.085 109 S CA 0.561 58.786 58.200 0.041 0.000 1.096 109 S CB -0.110 63.098 63.200 0.014 0.000 0.988 109 S HN 1.326 nan 8.310 nan 0.000 0.466 110 N N 1.957 120.745 118.700 0.147 0.000 2.710 110 N HA -0.250 4.492 4.740 0.003 0.000 0.249 110 N C -1.053 174.589 175.510 0.220 0.000 1.059 110 N CA 0.622 53.773 53.050 0.168 0.000 0.720 110 N CB -1.288 37.275 38.487 0.127 0.000 0.983 110 N HN 0.627 nan 8.380 nan 0.000 0.544 111 Y N 1.445 121.800 120.300 0.093 0.000 2.537 111 Y HA 0.161 4.713 4.550 0.003 0.000 0.339 111 Y C 0.504 176.477 175.900 0.122 0.000 1.066 111 Y CA -0.667 57.496 58.100 0.106 0.000 1.357 111 Y CB 0.338 38.858 38.460 0.100 0.000 1.175 111 Y HN 0.058 nan 8.280 nan 0.000 0.525 112 N N 5.350 123.926 118.700 -0.207 0.000 3.091 112 N HA 0.042 4.784 4.740 0.003 0.000 0.301 112 N C -0.991 174.202 175.510 -0.528 0.000 1.325 112 N CA 0.110 53.031 53.050 -0.214 0.000 1.143 112 N CB -0.629 37.902 38.487 0.074 0.000 1.450 112 N HN 0.588 nan 8.380 nan 0.000 0.542 113 N N -0.220 118.097 118.700 -0.638 0.000 2.708 113 N HA 0.725 5.467 4.740 0.003 0.000 0.257 113 N C -1.951 173.521 175.510 -0.063 0.000 1.373 113 N CA -0.627 52.166 53.050 -0.427 0.000 0.843 113 N CB 1.801 39.997 38.487 -0.485 0.000 1.503 113 N HN 0.044 nan 8.380 nan 0.000 0.504 114 A N 1.035 123.888 122.820 0.055 0.000 2.512 114 A HA 0.661 4.983 4.320 0.003 0.000 0.294 114 A C -1.830 175.791 177.584 0.063 0.000 1.054 114 A CA -0.607 51.390 52.037 -0.067 0.000 0.756 114 A CB 0.089 19.081 19.000 -0.014 0.000 1.293 114 A HN 0.651 nan 8.150 nan 0.000 0.395 115 F N -0.669 119.231 119.950 -0.083 0.000 2.693 115 F HA 0.744 5.272 4.527 0.002 0.000 0.309 115 F C -0.853 174.971 175.800 0.040 0.000 1.129 115 F CA -1.444 56.573 58.000 0.029 0.000 0.948 115 F CB 1.010 40.025 39.000 0.025 0.000 1.315 115 F HN 0.762 nan 8.300 nan 0.000 0.447 116 W N 4.867 126.240 121.300 0.121 0.000 2.322 116 W HA 0.252 4.913 4.660 0.003 0.000 0.307 116 W C -0.266 176.349 176.519 0.161 0.000 1.220 116 W CA -0.469 56.901 57.345 0.042 0.000 1.210 116 W CB 1.474 30.989 29.460 0.093 0.000 1.223 116 W HN 0.858 nan 8.180 nan 0.000 0.511 117 N N 4.047 122.450 118.700 -0.496 0.000 2.322 117 N HA 0.098 4.840 4.740 0.003 0.000 0.194 117 N C 1.131 176.316 175.510 -0.542 0.000 1.126 117 N CA 0.636 53.513 53.050 -0.287 0.000 0.845 117 N CB 0.219 38.645 38.487 -0.103 0.000 0.976 117 N HN 0.798 nan 8.380 nan 0.000 0.475 118 G N -0.757 107.378 108.800 -1.108 0.000 2.213 118 G HA2 -0.324 3.638 3.960 0.003 0.000 0.236 118 G HA3 -0.324 3.638 3.960 0.003 0.000 0.236 118 G C 0.813 175.295 174.900 -0.696 0.000 0.991 118 G CA 0.741 45.482 45.100 -0.597 0.000 0.629 118 G HN 0.877 nan 8.290 nan 0.000 0.517 119 S N -0.895 114.141 115.700 -1.106 0.000 2.769 119 S HA 0.476 4.948 4.470 0.003 0.000 0.258 119 S C 0.503 174.630 174.600 -0.789 0.000 1.080 119 S CA 1.121 58.909 58.200 -0.687 0.000 0.943 119 S CB 0.370 63.389 63.200 -0.302 0.000 0.893 119 S HN 1.618 nan 8.310 nan 0.000 0.490 120 Q N -0.153 119.000 119.800 -1.078 0.000 2.685 120 Q HA 0.597 4.938 4.340 0.003 0.000 0.301 120 Q C -1.532 174.255 176.000 -0.355 0.000 0.924 120 Q CA -1.246 54.289 55.803 -0.447 0.000 0.755 120 Q CB 0.710 29.315 28.738 -0.222 0.000 1.470 120 Q HN 0.118 nan 8.270 nan 0.000 0.434 121 M N 1.714 121.310 119.600 -0.006 0.000 2.233 121 M HA 0.474 4.956 4.480 0.003 0.000 0.355 121 M C -0.960 175.060 176.300 -0.467 0.000 1.191 121 M CA -0.673 54.528 55.300 -0.164 0.000 1.101 121 M CB 1.358 33.947 32.600 -0.019 0.000 1.592 121 M HN 0.561 nan 8.290 nan 0.000 0.461 122 V N 4.810 124.200 119.914 -0.873 0.000 2.487 122 V HA 0.455 4.577 4.120 0.003 0.000 0.298 122 V C -1.326 174.221 176.094 -0.912 0.000 1.028 122 V CA -0.698 61.045 62.300 -0.928 0.000 0.860 122 V CB 1.458 32.517 31.823 -1.272 0.000 0.991 122 V HN 0.679 nan 8.190 nan 0.000 0.427 123 Y N 2.313 122.537 120.300 -0.128 0.000 2.338 123 Y HA 0.740 5.292 4.550 0.003 0.000 0.333 123 Y C 0.740 176.761 175.900 0.202 0.000 0.968 123 Y CA -0.492 57.623 58.100 0.024 0.000 1.123 123 Y CB 2.174 40.641 38.460 0.012 0.000 1.165 123 Y HN 0.752 nan 8.280 nan 0.000 0.452 124 G N 0.876 109.937 108.800 0.435 0.000 2.535 124 G HA2 0.228 4.189 3.960 0.003 0.000 0.303 124 G HA3 0.228 4.189 3.960 0.003 0.000 0.303 124 G C -0.045 175.043 174.900 0.313 0.000 1.237 124 G CA -0.611 44.779 45.100 0.482 0.000 0.986 124 G HN 0.643 nan 8.290 nan 0.000 0.494 125 D N -0.379 120.198 120.400 0.296 0.000 2.349 125 D HA 0.245 4.887 4.640 0.003 0.000 0.214 125 D C 1.510 177.931 176.300 0.202 0.000 1.063 125 D CA 1.020 55.166 54.000 0.244 0.000 0.847 125 D CB 0.460 41.425 40.800 0.275 0.000 0.933 125 D HN 0.891 nan 8.370 nan 0.000 0.513 126 G N 2.626 111.542 108.800 0.193 0.000 2.846 126 G HA2 -0.236 3.726 3.960 0.003 0.000 0.660 126 G HA3 -0.236 3.726 3.960 0.003 0.000 0.660 126 G C 0.159 175.170 174.900 0.186 0.000 1.464 126 G CA 0.006 45.228 45.100 0.203 0.000 0.891 126 G HN 0.197 nan 8.290 nan 0.000 0.552 127 D N -0.677 119.831 120.400 0.181 0.000 2.339 127 D HA 0.385 5.027 4.640 0.003 0.000 0.217 127 D C 1.896 178.259 176.300 0.105 0.000 1.050 127 D CA 1.019 55.099 54.000 0.133 0.000 0.856 127 D CB -0.237 40.634 40.800 0.117 0.000 0.922 127 D HN 2.171 nan 8.370 nan 0.000 0.518 128 G N -0.568 108.303 108.800 0.118 0.000 2.189 128 G HA2 -0.331 3.631 3.960 0.003 0.000 0.267 128 G HA3 -0.331 3.631 3.960 0.003 0.000 0.267 128 G C 0.855 175.782 174.900 0.046 0.000 0.975 128 G CA 0.682 45.833 45.100 0.085 0.000 0.644 128 G HN 0.393 nan 8.290 nan 0.000 0.537 129 V N -1.010 118.926 119.914 0.035 0.000 2.948 129 V HA 0.114 4.236 4.120 0.003 0.000 0.234 129 V C 2.505 178.550 176.094 -0.082 0.000 1.205 129 V CA 2.214 64.504 62.300 -0.017 0.000 1.234 129 V CB 0.041 31.862 31.823 -0.003 0.000 1.020 129 V HN 0.291 nan 8.190 nan 0.000 0.491 130 T N -0.074 114.447 114.554 -0.055 0.000 3.009 130 T HA 0.241 4.593 4.350 0.003 0.000 0.258 130 T C 0.006 174.478 174.700 -0.379 0.000 1.063 130 T CA 1.147 63.135 62.100 -0.186 0.000 1.139 130 T CB -0.059 68.787 68.868 -0.037 0.000 0.890 130 T HN 0.155 nan 8.240 nan 0.000 0.471 131 F N -0.486 119.496 119.950 0.054 0.000 2.662 131 F HA 0.542 5.071 4.527 0.003 0.000 0.312 131 F C 0.183 176.021 175.800 0.064 0.000 1.113 131 F CA -1.122 56.926 58.000 0.081 0.000 0.951 131 F CB 1.904 40.963 39.000 0.098 0.000 1.344 131 F HN -0.282 nan 8.300 nan 0.000 0.462 132 T N -0.675 114.082 114.554 0.337 0.000 2.870 132 T HA 0.393 4.744 4.350 0.003 0.000 0.277 132 T C -0.341 174.485 174.700 0.210 0.000 1.000 132 T CA -0.509 61.717 62.100 0.210 0.000 0.982 132 T CB 1.182 70.132 68.868 0.137 0.000 1.249 132 T HN 0.509 nan 8.240 nan 0.000 0.589 133 S N 1.544 117.334 115.700 0.151 0.000 2.885 133 S HA -0.006 4.466 4.470 0.003 0.000 0.334 133 S C 1.476 176.139 174.600 0.105 0.000 1.224 133 S CA -0.148 58.124 58.200 0.121 0.000 1.080 133 S CB -0.434 62.813 63.200 0.078 0.000 0.801 133 S HN 0.499 nan 8.310 nan 0.000 0.510 134 L N 4.284 125.572 121.223 0.108 0.000 2.261 134 L HA -0.135 4.207 4.340 0.003 0.000 0.216 134 L C 2.487 179.424 176.870 0.112 0.000 1.114 134 L CA 1.484 56.390 54.840 0.109 0.000 0.777 134 L CB -0.590 41.507 42.059 0.063 0.000 0.910 134 L HN 0.769 nan 8.230 nan 0.000 0.440 135 S N -1.272 114.380 115.700 -0.079 0.000 2.603 135 S HA 0.006 4.478 4.470 0.003 0.000 0.229 135 S C 1.795 176.395 174.600 -0.000 0.000 0.972 135 S CA 0.471 58.475 58.200 -0.327 0.000 0.935 135 S CB -0.511 62.285 63.200 -0.673 0.000 0.769 135 S HN 0.395 nan 8.310 nan 0.000 0.536 136 G N 0.672 109.516 108.800 0.074 0.000 3.088 136 G HA2 0.458 4.420 3.960 0.003 0.000 0.212 136 G HA3 0.458 4.420 3.960 0.003 0.000 0.212 136 G C 0.387 175.372 174.900 0.141 0.000 1.173 136 G CA -0.010 45.194 45.100 0.173 0.000 0.779 136 G HN 0.639 nan 8.290 nan 0.000 0.540 137 G N 0.063 108.894 108.800 0.052 0.000 2.533 137 G HA2 0.424 4.386 3.960 0.003 0.000 0.310 137 G HA3 0.424 4.386 3.960 0.003 0.000 0.310 137 G C 0.623 175.399 174.900 -0.207 0.000 1.266 137 G CA -0.627 44.436 45.100 -0.062 0.000 0.967 137 G HN 0.119 nan 8.290 nan 0.000 0.493 138 I N 2.035 122.304 120.570 -0.502 0.000 2.226 138 I HA -0.171 4.001 4.170 0.003 0.000 0.245 138 I C 2.328 178.306 176.117 -0.231 0.000 1.100 138 I CA 2.056 63.003 61.300 -0.589 0.000 1.374 138 I CB 0.235 37.746 38.000 -0.815 0.000 1.057 138 I HN 0.569 nan 8.210 nan 0.000 0.413 139 D N 0.152 120.452 120.400 -0.166 0.000 2.219 139 D HA -0.164 4.478 4.640 0.003 0.000 0.205 139 D C 2.017 178.319 176.300 0.004 0.000 0.970 139 D CA 1.154 55.103 54.000 -0.085 0.000 0.851 139 D CB -0.881 39.864 40.800 -0.092 0.000 0.943 139 D HN 0.309 nan 8.370 nan 0.000 0.488 140 V N 0.461 120.378 119.914 0.005 0.000 2.548 140 V HA -0.101 4.021 4.120 0.003 0.000 0.249 140 V C 2.534 178.723 176.094 0.158 0.000 1.055 140 V CA 0.863 63.197 62.300 0.056 0.000 1.065 140 V CB -0.317 31.527 31.823 0.036 0.000 0.681 140 V HN 0.185 nan 8.190 nan 0.000 0.462 141 I N 0.545 121.200 120.570 0.141 0.000 2.202 141 I HA -0.127 4.045 4.170 0.003 0.000 0.242 141 I C 2.594 178.806 176.117 0.158 0.000 1.091 141 I CA 1.700 63.122 61.300 0.203 0.000 1.368 141 I CB -0.852 37.276 38.000 0.213 0.000 1.058 141 I HN 0.388 nan 8.210 nan 0.000 0.410 142 G N -0.472 108.386 108.800 0.095 0.000 2.422 142 G HA2 -0.338 3.624 3.960 0.003 0.000 0.218 142 G HA3 -0.338 3.624 3.960 0.003 0.000 0.218 142 G C 1.478 176.438 174.900 0.100 0.000 1.146 142 G CA 1.281 46.428 45.100 0.078 0.000 0.769 142 G HN 0.466 nan 8.290 nan 0.000 0.547 143 H N 0.388 119.465 119.070 0.012 0.000 2.321 143 H HA -0.003 4.555 4.556 0.004 0.000 0.300 143 H C 2.447 177.731 175.328 -0.073 0.000 1.087 143 H CA 1.843 57.876 56.048 -0.026 0.000 1.319 143 H CB 0.170 29.930 29.762 -0.003 0.000 1.379 143 H HN 0.234 nan 8.280 nan 0.000 0.501 144 E N 0.386 120.720 120.200 0.223 0.000 2.107 144 E HA -0.100 4.252 4.350 0.003 0.000 0.191 144 E C 2.497 179.123 176.600 0.044 0.000 0.982 144 E CA 0.632 57.191 56.400 0.264 0.000 0.809 144 E CB -0.083 29.830 29.700 0.354 0.000 0.756 144 E HN 0.545 nan 8.360 nan 0.000 0.459 145 L N 0.698 121.908 121.223 -0.021 0.000 2.156 145 L HA -0.096 4.246 4.340 0.003 0.000 0.208 145 L C 2.306 179.016 176.870 -0.266 0.000 1.095 145 L CA 1.006 55.726 54.840 -0.200 0.000 0.770 145 L CB -0.270 41.744 42.059 -0.075 0.000 0.914 145 L HN 0.077 nan 8.230 nan 0.000 0.439 146 T N -2.228 112.235 114.554 -0.152 0.000 2.962 146 T HA -0.149 4.203 4.350 0.003 0.000 0.270 146 T C 1.741 176.314 174.700 -0.211 0.000 1.088 146 T CA 0.759 62.763 62.100 -0.159 0.000 1.127 146 T CB -0.236 68.602 68.868 -0.050 0.000 0.883 146 T HN 0.313 nan 8.240 nan 0.000 0.493 147 H N 1.131 120.074 119.070 -0.212 0.000 2.389 147 H HA 0.156 4.714 4.556 0.002 0.000 0.299 147 H C 2.557 177.732 175.328 -0.255 0.000 1.081 147 H CA 1.163 57.116 56.048 -0.158 0.000 1.345 147 H CB -0.546 29.193 29.762 -0.038 0.000 1.393 147 H HN 0.399 nan 8.280 nan 0.000 0.520 148 A N 0.444 122.977 122.820 -0.477 0.000 1.933 148 A HA -0.114 4.208 4.320 0.003 0.000 0.218 148 A C 2.800 180.179 177.584 -0.342 0.000 1.175 148 A CA 1.631 53.265 52.037 -0.672 0.000 0.628 148 A CB -0.726 17.382 19.000 -1.486 0.000 0.814 148 A HN 0.230 nan 8.150 nan 0.000 0.444 149 V N -0.631 119.080 119.914 -0.340 0.000 2.379 149 V HA -0.178 3.943 4.120 0.003 0.000 0.245 149 V C 2.681 178.669 176.094 -0.177 0.000 1.044 149 V CA 2.324 64.444 62.300 -0.299 0.000 1.036 149 V CB -1.211 30.347 31.823 -0.441 0.000 0.664 149 V HN 0.574 nan 8.190 nan 0.000 0.453 150 T N -0.531 113.962 114.554 -0.101 0.000 2.788 150 T HA -0.219 4.133 4.350 0.003 0.000 0.268 150 T C 1.831 176.533 174.700 0.003 0.000 1.044 150 T CA 1.593 63.683 62.100 -0.016 0.000 1.139 150 T CB -0.218 68.698 68.868 0.079 0.000 0.867 150 T HN 0.532 nan 8.240 nan 0.000 0.454 151 E N 0.767 120.972 120.200 0.008 0.000 2.204 151 E HA -0.042 4.310 4.350 0.003 0.000 0.195 151 E C 1.687 178.291 176.600 0.007 0.000 0.990 151 E CA 0.550 56.970 56.400 0.033 0.000 0.821 151 E CB 0.062 29.807 29.700 0.075 0.000 0.750 151 E HN 0.352 nan 8.360 nan 0.000 0.477 152 N N -0.676 118.002 118.700 -0.037 0.000 2.270 152 N HA 0.025 4.767 4.740 0.003 0.000 0.198 152 N C 0.201 175.667 175.510 -0.073 0.000 1.117 152 N CA 0.319 53.338 53.050 -0.051 0.000 0.845 152 N CB 0.833 39.275 38.487 -0.075 0.000 0.980 152 N HN 0.074 nan 8.380 nan 0.000 0.486 153 S N -0.838 114.821 115.700 -0.068 0.000 4.002 153 S HA 0.023 4.494 4.470 0.003 0.000 0.167 153 S C 1.716 176.293 174.600 -0.038 0.000 0.914 153 S CA 0.100 58.248 58.200 -0.086 0.000 1.110 153 S CB -0.252 62.852 63.200 -0.160 0.000 1.714 153 S HN 0.153 nan 8.310 nan 0.000 0.858 154 S N 2.304 118.001 115.700 -0.005 0.000 2.387 154 S HA 0.016 4.488 4.470 0.003 0.000 0.226 154 S C 0.884 175.526 174.600 0.069 0.000 1.026 154 S CA 1.125 59.364 58.200 0.065 0.000 0.972 154 S CB -1.142 62.160 63.200 0.170 0.000 0.814 154 S HN 0.732 nan 8.310 nan 0.000 0.477 155 N N 0.465 119.201 118.700 0.062 0.000 2.758 155 N HA -0.124 4.617 4.740 0.003 0.000 0.248 155 N C -1.159 174.404 175.510 0.088 0.000 1.076 155 N CA 0.066 53.155 53.050 0.065 0.000 0.696 155 N CB -1.481 37.033 38.487 0.044 0.000 0.979 155 N HN 0.510 nan 8.380 nan 0.000 0.550 156 L N 1.491 122.785 121.223 0.118 0.000 2.601 156 L HA 0.018 4.360 4.340 0.003 0.000 0.277 156 L C 1.288 178.237 176.870 0.131 0.000 1.219 156 L CA 0.632 55.547 54.840 0.125 0.000 0.915 156 L CB 0.205 42.354 42.059 0.151 0.000 1.160 156 L HN 0.308 nan 8.230 nan 0.000 0.494 157 I N 3.506 124.137 120.570 0.101 0.000 2.556 157 I HA -0.111 4.061 4.170 0.003 0.000 0.284 157 I C 0.146 176.353 176.117 0.150 0.000 1.114 157 I CA -0.288 61.078 61.300 0.110 0.000 1.418 157 I CB 0.577 38.617 38.000 0.068 0.000 1.394 157 I HN 0.529 nan 8.210 nan 0.000 0.552 158 Y N 7.528 127.837 120.300 0.015 0.000 3.127 158 Y HA 0.036 4.587 4.550 0.002 0.000 0.387 158 Y C 0.269 176.176 175.900 0.011 0.000 1.029 158 Y CA 0.056 58.161 58.100 0.008 0.000 1.905 158 Y CB -0.591 37.865 38.460 -0.007 0.000 2.007 158 Y HN 0.582 nan 8.280 nan 0.000 0.435 159 Q N -0.510 119.262 119.800 -0.048 0.000 2.435 159 Q HA 0.462 4.804 4.340 0.003 0.000 0.282 159 Q C -0.290 175.660 176.000 -0.083 0.000 1.020 159 Q CA -0.866 54.896 55.803 -0.069 0.000 0.820 159 Q CB 1.358 30.095 28.738 -0.002 0.000 1.436 159 Q HN 0.385 nan 8.270 nan 0.000 0.395 160 N N 0.621 119.269 118.700 -0.087 0.000 1.202 160 N HA -0.353 4.388 4.740 0.003 0.000 0.108 160 N C 0.227 175.652 175.510 -0.142 0.000 0.816 160 N CA 1.519 54.506 53.050 -0.105 0.000 0.848 160 N CB -0.753 37.672 38.487 -0.103 0.000 0.972 160 N HN 0.858 nan 8.380 nan 0.000 0.645 161 E N -0.339 119.729 120.200 -0.220 0.000 2.106 161 E HA -0.170 4.182 4.350 0.003 0.000 0.192 161 E C 2.000 178.551 176.600 -0.081 0.000 0.984 161 E CA 1.527 57.705 56.400 -0.370 0.000 0.806 161 E CB -0.186 29.094 29.700 -0.701 0.000 0.750 161 E HN 0.552 nan 8.360 nan 0.000 0.458 162 S N 0.171 115.840 115.700 -0.051 0.000 2.423 162 S HA -0.075 4.397 4.470 0.003 0.000 0.231 162 S C 2.102 176.731 174.600 0.047 0.000 1.014 162 S CA 0.986 59.196 58.200 0.016 0.000 0.965 162 S CB -0.337 62.865 63.200 0.004 0.000 0.785 162 S HN 0.291 nan 8.310 nan 0.000 0.495 163 G N 1.176 109.965 108.800 -0.019 0.000 2.394 163 G HA2 0.210 4.172 3.960 0.003 0.000 0.215 163 G HA3 0.210 4.172 3.960 0.003 0.000 0.215 163 G C 1.660 176.503 174.900 -0.095 0.000 1.165 163 G CA 0.559 45.589 45.100 -0.117 0.000 0.784 163 G HN 0.744 nan 8.290 nan 0.000 0.535 164 A N 0.485 123.305 122.820 0.001 0.000 1.898 164 A HA 0.095 4.417 4.320 0.003 0.000 0.216 164 A C 2.331 180.040 177.584 0.208 0.000 1.181 164 A CA 1.525 53.635 52.037 0.123 0.000 0.620 164 A CB -0.454 18.705 19.000 0.264 0.000 0.819 164 A HN 0.378 nan 8.150 nan 0.000 0.442 165 L N 0.624 122.022 121.223 0.290 0.000 2.042 165 L HA -0.203 4.139 4.340 0.003 0.000 0.210 165 L C 2.165 179.139 176.870 0.173 0.000 1.076 165 L CA 2.343 57.315 54.840 0.221 0.000 0.749 165 L CB -0.712 41.467 42.059 0.201 0.000 0.893 165 L HN 0.499 nan 8.230 nan 0.000 0.432 166 N N -0.224 118.584 118.700 0.180 0.000 2.043 166 N HA -0.235 4.507 4.740 0.003 0.000 0.193 166 N C 1.751 177.394 175.510 0.221 0.000 1.037 166 N CA 1.770 54.958 53.050 0.231 0.000 0.851 166 N CB -0.117 38.547 38.487 0.296 0.000 1.027 166 N HN 0.379 nan 8.380 nan 0.000 0.422 167 E N 0.699 121.030 120.200 0.218 0.000 2.058 167 E HA -0.136 4.215 4.350 0.003 0.000 0.194 167 E C 1.917 178.599 176.600 0.136 0.000 0.997 167 E CA 1.143 57.670 56.400 0.212 0.000 0.801 167 E CB -0.591 29.192 29.700 0.137 0.000 0.746 167 E HN 0.477 nan 8.360 nan 0.000 0.450 168 A N 1.310 124.188 122.820 0.096 0.000 1.865 168 A HA -0.190 4.132 4.320 0.003 0.000 0.217 168 A C 2.400 179.980 177.584 -0.008 0.000 1.191 168 A CA 1.496 53.552 52.037 0.032 0.000 0.623 168 A CB -0.845 18.140 19.000 -0.026 0.000 0.826 168 A HN 0.196 nan 8.150 nan 0.000 0.444 169 I N -0.434 120.152 120.570 0.027 0.000 2.151 169 I HA -0.294 3.877 4.170 0.003 0.000 0.243 169 I C 2.739 178.932 176.117 0.128 0.000 1.080 169 I CA 1.739 63.095 61.300 0.093 0.000 1.339 169 I CB -0.286 37.852 38.000 0.230 0.000 1.039 169 I HN 0.255 nan 8.210 nan 0.000 0.409 170 S N -0.069 115.592 115.700 -0.066 0.000 2.419 170 S HA -0.183 4.288 4.470 0.003 0.000 0.233 170 S C 1.521 176.075 174.600 -0.076 0.000 1.016 170 S CA 1.314 59.312 58.200 -0.337 0.000 0.974 170 S CB -0.249 62.198 63.200 -1.255 0.000 0.786 170 S HN 0.421 nan 8.310 nan 0.000 0.492 171 D N 1.007 121.462 120.400 0.093 0.000 2.162 171 D HA 0.094 4.735 4.640 0.003 0.000 0.205 171 D C 1.868 178.190 176.300 0.037 0.000 0.964 171 D CA 0.534 54.638 54.000 0.174 0.000 0.847 171 D CB -0.289 40.606 40.800 0.158 0.000 0.988 171 D HN 0.334 nan 8.370 nan 0.000 0.480 172 I N 0.346 120.891 120.570 -0.042 0.000 2.118 172 I HA -0.312 3.860 4.170 0.003 0.000 0.241 172 I C 2.110 178.036 176.117 -0.319 0.000 1.070 172 I CA 1.186 62.369 61.300 -0.195 0.000 1.327 172 I CB -0.249 37.528 38.000 -0.372 0.000 1.034 172 I HN -0.085 nan 8.210 nan 0.000 0.405 173 F N 0.525 120.446 119.950 -0.047 0.000 2.186 173 F HA -0.077 4.451 4.527 0.002 0.000 0.299 173 F C 2.535 178.221 175.800 -0.190 0.000 1.090 173 F CA 1.380 59.323 58.000 -0.095 0.000 1.307 173 F CB -1.168 37.840 39.000 0.014 0.000 1.019 173 F HN 0.023 nan 8.300 nan 0.000 0.489 174 G N -1.251 107.571 108.800 0.036 0.000 2.448 174 G HA2 -0.189 3.773 3.960 0.003 0.000 0.219 174 G HA3 -0.189 3.773 3.960 0.003 0.000 0.219 174 G C 1.735 176.565 174.900 -0.116 0.000 1.127 174 G CA 1.430 46.521 45.100 -0.014 0.000 0.766 174 G HN 0.279 nan 8.290 nan 0.000 0.552 175 T N 0.888 115.350 114.554 -0.153 0.000 2.812 175 T HA -0.019 4.332 4.350 0.003 0.000 0.264 175 T C 2.302 176.870 174.700 -0.219 0.000 1.042 175 T CA 0.542 62.495 62.100 -0.245 0.000 1.140 175 T CB -0.126 68.521 68.868 -0.367 0.000 0.870 175 T HN 0.050 nan 8.240 nan 0.000 0.445 176 L N 1.045 122.096 121.223 -0.286 0.000 2.083 176 L HA -0.026 4.316 4.340 0.003 0.000 0.209 176 L C 2.520 179.159 176.870 -0.385 0.000 1.083 176 L CA 1.255 55.910 54.840 -0.307 0.000 0.752 176 L CB -0.983 40.861 42.059 -0.358 0.000 0.899 176 L HN 0.134 nan 8.230 nan 0.000 0.433 177 V N -0.734 118.883 119.914 -0.496 0.000 2.358 177 V HA -0.283 3.839 4.120 0.003 0.000 0.246 177 V C 2.521 178.553 176.094 -0.103 0.000 1.047 177 V CA 1.765 63.834 62.300 -0.385 0.000 1.035 177 V CB -0.436 31.198 31.823 -0.315 0.000 0.658 177 V HN 0.541 nan 8.190 nan 0.000 0.452 178 E N -0.438 119.678 120.200 -0.139 0.000 2.106 178 E HA -0.216 4.136 4.350 0.003 0.000 0.192 178 E C 2.086 178.600 176.600 -0.143 0.000 0.984 178 E CA 1.379 57.682 56.400 -0.161 0.000 0.806 178 E CB -0.166 29.389 29.700 -0.242 0.000 0.750 178 E HN 0.575 nan 8.360 nan 0.000 0.458 179 F N -0.341 119.509 119.950 -0.168 0.000 2.186 179 F HA -0.135 4.394 4.527 0.003 0.000 0.299 179 F C 2.163 177.946 175.800 -0.028 0.000 1.090 179 F CA 1.280 59.211 58.000 -0.115 0.000 1.307 179 F CB -0.415 38.503 39.000 -0.135 0.000 1.019 179 F HN 0.160 nan 8.300 nan 0.000 0.489 180 Y N 0.755 121.099 120.300 0.073 0.000 2.151 180 Y HA -0.315 4.238 4.550 0.003 0.000 0.284 180 Y C 1.959 177.893 175.900 0.057 0.000 1.166 180 Y CA 2.124 60.270 58.100 0.076 0.000 1.163 180 Y CB -0.468 38.060 38.460 0.113 0.000 0.974 180 Y HN 0.020 nan 8.280 nan 0.000 0.511 181 D N -0.549 119.890 120.400 0.065 0.000 2.339 181 D HA -0.022 4.619 4.640 0.003 0.000 0.217 181 D C 0.046 176.333 176.300 -0.022 0.000 1.050 181 D CA 0.413 54.423 54.000 0.017 0.000 0.856 181 D CB -0.336 40.557 40.800 0.156 0.000 0.922 181 D HN 0.306 nan 8.370 nan 0.000 0.518 182 N N 0.474 119.142 118.700 -0.054 0.000 2.714 182 N HA -0.258 4.484 4.740 0.003 0.000 0.250 182 N C -0.164 175.300 175.510 -0.077 0.000 1.117 182 N CA 0.424 53.432 53.050 -0.070 0.000 0.719 182 N CB -1.000 37.457 38.487 -0.051 0.000 1.081 182 N HN 0.208 nan 8.380 nan 0.000 0.557 183 R N 2.190 122.637 120.500 -0.088 0.000 4.576 183 R HA 0.134 4.476 4.340 0.003 0.000 0.185 183 R C -0.056 176.158 176.300 -0.143 0.000 1.837 183 R CA 0.039 56.092 56.100 -0.078 0.000 1.520 183 R CB -1.590 28.668 30.300 -0.070 0.000 1.403 183 R HN 0.336 nan 8.270 nan 0.000 0.831 184 N N 1.425 120.044 118.700 -0.137 0.000 2.620 184 N HA -0.167 4.575 4.740 0.003 0.000 0.293 184 N C -2.319 173.042 175.510 -0.248 0.000 1.178 184 N CA -0.262 52.698 53.050 -0.150 0.000 0.750 184 N CB 0.282 38.714 38.487 -0.093 0.000 0.949 184 N HN 0.256 nan 8.380 nan 0.000 0.555 185 P HA 0.364 nan 4.420 nan 0.000 0.279 185 P C -0.848 176.099 177.300 -0.589 0.000 1.252 185 P CA -0.061 62.578 63.100 -0.769 0.000 0.811 185 P CB 1.093 31.819 31.700 -1.624 0.000 1.035 186 D N -1.292 118.764 120.400 -0.574 0.000 2.851 186 D HA 0.263 4.904 4.640 0.003 0.000 0.339 186 D C -1.346 174.826 176.300 -0.214 0.000 1.347 186 D CA -0.594 53.299 54.000 -0.179 0.000 0.888 186 D CB -0.049 40.725 40.800 -0.043 0.000 1.431 186 D HN 0.222 nan 8.370 nan 0.000 0.509 187 W N 0.240 121.622 121.300 0.136 0.000 2.862 187 W HA 0.364 5.025 4.660 0.002 0.000 0.426 187 W C -0.262 176.298 176.519 0.067 0.000 0.950 187 W CA -0.397 57.043 57.345 0.159 0.000 2.150 187 W CB 0.644 30.264 29.460 0.266 0.000 1.161 187 W HN 0.084 nan 8.180 nan 0.000 0.696 188 E N 0.725 121.009 120.200 0.139 0.000 2.249 188 E HA 0.452 4.803 4.350 0.003 0.000 0.263 188 E C -0.280 176.326 176.600 0.010 0.000 0.950 188 E CA -0.891 55.561 56.400 0.086 0.000 0.827 188 E CB 2.505 32.254 29.700 0.081 0.000 1.220 188 E HN -0.188 nan 8.360 nan 0.000 0.411 189 I N 0.508 121.061 120.570 -0.029 0.000 2.378 189 I HA 0.260 4.432 4.170 0.003 0.000 0.291 189 I C 1.103 177.166 176.117 -0.089 0.000 0.992 189 I CA -0.089 61.174 61.300 -0.062 0.000 1.154 189 I CB 0.774 38.734 38.000 -0.066 0.000 1.315 189 I HN 0.858 nan 8.210 nan 0.000 0.448 190 G N 5.229 113.999 108.800 -0.049 0.000 2.162 190 G HA2 -0.261 3.701 3.960 0.003 0.000 0.260 190 G HA3 -0.261 3.701 3.960 0.003 0.000 0.260 190 G C 0.979 175.920 174.900 0.067 0.000 0.976 190 G CA 0.512 45.616 45.100 0.007 0.000 0.655 190 G HN 0.772 nan 8.290 nan 0.000 0.533 191 E N 0.786 121.010 120.200 0.041 0.000 2.267 191 E HA -0.139 4.213 4.350 0.003 0.000 0.197 191 E C 1.200 177.842 176.600 0.069 0.000 0.998 191 E CA 1.606 58.050 56.400 0.073 0.000 0.830 191 E CB -0.323 29.405 29.700 0.046 0.000 0.751 191 E HN 0.430 nan 8.360 nan 0.000 0.491 192 D N 0.826 121.257 120.400 0.050 0.000 2.317 192 D HA 0.022 4.664 4.640 0.003 0.000 0.211 192 D C 1.999 178.354 176.300 0.092 0.000 0.966 192 D CA 1.003 55.033 54.000 0.049 0.000 0.876 192 D CB 0.078 40.889 40.800 0.017 0.000 0.927 192 D HN 0.588 nan 8.370 nan 0.000 0.519 193 I N -3.903 116.762 120.570 0.158 0.000 4.323 193 I HA 0.183 4.355 4.170 0.003 0.000 0.328 193 I C 0.278 176.577 176.117 0.302 0.000 1.310 193 I CA -0.540 60.908 61.300 0.247 0.000 1.186 193 I CB 0.052 38.227 38.000 0.290 0.000 1.130 193 I HN -0.304 nan 8.210 nan 0.000 0.411 194 Y N 4.758 125.075 120.300 0.028 0.000 2.335 194 Y HA 0.285 4.837 4.550 0.003 0.000 0.331 194 Y C 1.110 176.889 175.900 -0.201 0.000 1.094 194 Y CA -0.132 57.820 58.100 -0.245 0.000 1.253 194 Y CB 0.249 38.576 38.460 -0.221 0.000 1.203 194 Y HN 0.431 nan 8.280 nan 0.000 0.508 195 T N 5.408 119.515 114.554 -0.744 0.000 2.980 195 T HA -0.142 4.210 4.350 0.003 0.000 0.455 195 T C -1.844 172.680 174.700 -0.293 0.000 0.775 195 T CA 0.059 61.802 62.100 -0.594 0.000 2.318 195 T CB -1.143 67.222 68.868 -0.837 0.000 1.636 195 T HN 0.658 nan 8.240 nan 0.000 0.543 196 P HA -0.062 nan 4.420 nan 0.000 0.219 196 P C 1.694 178.955 177.300 -0.064 0.000 1.144 196 P CA 1.636 64.694 63.100 -0.069 0.000 0.806 196 P CB -0.437 31.252 31.700 -0.019 0.000 0.771 197 G N -1.241 107.506 108.800 -0.088 0.000 2.545 197 G HA2 -0.040 3.922 3.960 0.003 0.000 0.212 197 G HA3 -0.040 3.922 3.960 0.003 0.000 0.212 197 G C 0.648 175.507 174.900 -0.069 0.000 1.144 197 G CA -0.026 45.034 45.100 -0.066 0.000 0.813 197 G HN 0.193 nan 8.290 nan 0.000 0.531 198 K N 1.625 121.963 120.400 -0.104 0.000 2.285 198 K HA 0.541 4.863 4.320 0.003 0.000 0.286 198 K C -0.440 176.120 176.600 -0.066 0.000 1.072 198 K CA -0.342 55.892 56.287 -0.088 0.000 0.913 198 K CB 1.319 33.746 32.500 -0.121 0.000 1.067 198 K HN 0.167 nan 8.250 nan 0.000 0.479 199 A N 2.067 124.868 122.820 -0.032 0.000 2.309 199 A HA 0.632 4.954 4.320 0.003 0.000 0.298 199 A C 0.932 178.523 177.584 0.011 0.000 1.165 199 A CA 0.493 52.524 52.037 -0.010 0.000 0.821 199 A CB 0.733 19.730 19.000 -0.006 0.000 1.102 199 A HN 0.892 nan 8.150 nan 0.000 0.500 200 G N 2.030 110.851 108.800 0.035 0.000 2.699 200 G HA2 -0.126 3.836 3.960 0.003 0.000 0.198 200 G HA3 -0.126 3.836 3.960 0.003 0.000 0.198 200 G C -0.091 174.883 174.900 0.123 0.000 1.033 200 G CA 0.283 45.421 45.100 0.062 0.000 0.728 200 G HN 1.072 nan 8.290 nan 0.000 0.484 201 D N 1.193 121.683 120.400 0.150 0.000 2.388 201 D HA 0.828 5.470 4.640 0.003 0.000 0.254 201 D C 0.359 176.807 176.300 0.248 0.000 1.111 201 D CA 0.107 54.276 54.000 0.281 0.000 0.993 201 D CB 1.595 42.596 40.800 0.336 0.000 1.118 201 D HN 1.238 nan 8.370 nan 0.000 0.502 202 A N -0.421 122.494 122.820 0.159 0.000 2.567 202 A HA 0.448 4.770 4.320 0.003 0.000 0.289 202 A C 0.124 177.344 177.584 -0.606 0.000 1.177 202 A CA -0.644 51.336 52.037 -0.095 0.000 0.694 202 A CB 0.640 19.589 19.000 -0.086 0.000 1.292 202 A HN 0.389 nan 8.150 nan 0.000 0.425 203 L N 0.107 120.951 121.223 -0.631 0.000 2.131 203 L HA 0.176 4.518 4.340 0.003 0.000 0.206 203 L C 1.295 177.745 176.870 -0.699 0.000 1.087 203 L CA 1.998 56.386 54.840 -0.754 0.000 0.767 203 L CB -0.752 41.036 42.059 -0.452 0.000 0.917 203 L HN 0.836 nan 8.230 nan 0.000 0.441 204 R N -2.616 117.555 120.500 -0.548 0.000 2.716 204 R HA 0.532 4.874 4.340 0.003 0.000 0.271 204 R C -1.006 175.245 176.300 -0.082 0.000 1.028 204 R CA -0.576 55.336 56.100 -0.313 0.000 0.883 204 R CB 1.294 31.539 30.300 -0.092 0.000 1.250 204 R HN -0.158 nan 8.270 nan 0.000 0.465 205 S N 0.981 116.759 115.700 0.130 0.000 2.561 205 S HA 0.350 4.822 4.470 0.003 0.000 0.303 205 S C 0.642 175.289 174.600 0.080 0.000 1.110 205 S CA -0.913 57.376 58.200 0.148 0.000 1.034 205 S CB 1.535 64.886 63.200 0.252 0.000 1.010 205 S HN 0.761 nan 8.310 nan 0.000 0.482 206 M N 3.205 122.860 119.600 0.091 0.000 2.288 206 M HA -0.008 4.474 4.480 0.003 0.000 0.266 206 M C 2.290 178.466 176.300 -0.207 0.000 1.072 206 M CA 1.292 56.631 55.300 0.065 0.000 1.132 206 M CB -0.455 32.320 32.600 0.292 0.000 1.386 206 M HN 0.834 nan 8.290 nan 0.000 0.432 207 S N -0.828 114.635 115.700 -0.395 0.000 2.406 207 S HA -0.076 4.396 4.470 0.003 0.000 0.228 207 S C 0.608 174.827 174.600 -0.635 0.000 1.020 207 S CA 0.912 58.434 58.200 -1.130 0.000 0.965 207 S CB -0.043 62.578 63.200 -0.964 0.000 0.798 207 S HN 0.403 nan 8.310 nan 0.000 0.488 208 D N 0.951 121.188 120.400 -0.270 0.000 2.527 208 D HA 0.380 5.021 4.640 0.003 0.000 0.242 208 D C -2.552 173.731 176.300 -0.028 0.000 1.285 208 D CA -1.973 51.944 54.000 -0.138 0.000 0.886 208 D CB 1.510 42.251 40.800 -0.098 0.000 1.402 208 D HN -0.074 nan 8.370 nan 0.000 0.528 209 P HA -0.136 nan 4.420 nan 0.000 0.218 209 P C 1.451 178.801 177.300 0.083 0.000 1.148 209 P CA 1.368 64.509 63.100 0.069 0.000 0.822 209 P CB 0.014 31.749 31.700 0.059 0.000 0.784 210 T N -2.751 111.833 114.554 0.051 0.000 3.007 210 T HA -0.127 4.224 4.350 0.003 0.000 0.270 210 T C 1.806 176.485 174.700 -0.034 0.000 1.107 210 T CA 1.004 63.126 62.100 0.036 0.000 1.118 210 T CB -0.748 68.150 68.868 0.049 0.000 0.889 210 T HN 0.079 nan 8.240 nan 0.000 0.506 211 K N 0.055 120.392 120.400 -0.105 0.000 2.152 211 K HA -0.109 4.213 4.320 0.003 0.000 0.206 211 K C 0.494 176.775 176.600 -0.532 0.000 1.048 211 K CA 1.341 57.425 56.287 -0.338 0.000 0.933 211 K CB -0.186 32.047 32.500 -0.445 0.000 0.721 211 K HN 0.599 nan 8.250 nan 0.000 0.447 212 Y N -0.858 119.450 120.300 0.012 0.000 2.681 212 Y HA 0.286 4.838 4.550 0.003 0.000 0.267 212 Y C 0.986 176.893 175.900 0.011 0.000 1.166 212 Y CA -0.078 58.028 58.100 0.010 0.000 1.209 212 Y CB 1.063 39.522 38.460 -0.001 0.000 1.161 212 Y HN 0.208 nan 8.280 nan 0.000 0.534 213 G N -0.151 108.696 108.800 0.077 0.000 2.168 213 G HA2 -0.271 3.690 3.960 0.003 0.000 0.263 213 G HA3 -0.271 3.690 3.960 0.003 0.000 0.263 213 G C -0.198 174.751 174.900 0.081 0.000 0.977 213 G CA 0.221 45.361 45.100 0.067 0.000 0.659 213 G HN 0.310 nan 8.290 nan 0.000 0.533 214 D N 1.545 122.007 120.400 0.103 0.000 2.304 214 D HA 0.440 5.082 4.640 0.003 0.000 0.247 214 D C -1.873 174.491 176.300 0.107 0.000 1.089 214 D CA -1.042 53.020 54.000 0.103 0.000 0.910 214 D CB 1.344 42.209 40.800 0.109 0.000 1.199 214 D HN 0.205 nan 8.370 nan 0.000 0.426 215 P HA 0.101 nan 4.420 nan 0.000 0.275 215 P C -0.065 177.318 177.300 0.139 0.000 1.228 215 P CA -0.235 62.946 63.100 0.134 0.000 0.786 215 P CB 0.918 32.699 31.700 0.135 0.000 0.927 216 D N -0.252 120.257 120.400 0.182 0.000 2.479 216 D HA 0.071 4.712 4.640 0.003 0.000 0.218 216 D C -0.106 176.380 176.300 0.310 0.000 1.177 216 D CA 0.138 54.264 54.000 0.209 0.000 0.830 216 D CB -0.208 40.737 40.800 0.241 0.000 1.014 216 D HN 0.427 nan 8.370 nan 0.000 0.503 217 H N -0.776 118.359 119.070 0.108 0.000 3.085 217 H HA 0.051 4.609 4.556 0.004 0.000 0.356 217 H C -0.656 174.718 175.328 0.076 0.000 1.178 217 H CA -0.526 55.511 56.048 -0.018 0.000 1.214 217 H CB 1.241 30.769 29.762 -0.390 0.000 1.881 217 H HN -0.215 nan 8.280 nan 0.000 0.538 218 Y N 3.173 123.230 120.300 -0.405 0.000 2.151 218 Y HA -0.287 4.265 4.550 0.004 0.000 0.284 218 Y C 2.562 178.491 175.900 0.048 0.000 1.166 218 Y CA 2.708 60.735 58.100 -0.122 0.000 1.163 218 Y CB -0.085 38.276 38.460 -0.165 0.000 0.974 218 Y HN 0.602 nan 8.280 nan 0.000 0.511 219 S N -1.050 114.805 115.700 0.258 0.000 2.500 219 S HA -0.132 4.340 4.470 0.003 0.000 0.239 219 S C 1.351 176.002 174.600 0.086 0.000 0.989 219 S CA 1.212 59.531 58.200 0.197 0.000 0.951 219 S CB -0.342 63.040 63.200 0.305 0.000 0.759 219 S HN 0.493 nan 8.310 nan 0.000 0.523 220 K N 1.046 121.501 120.400 0.091 0.000 2.414 220 K HA 0.209 4.531 4.320 0.003 0.000 0.204 220 K C 0.299 176.923 176.600 0.040 0.000 1.026 220 K CA -0.431 55.902 56.287 0.078 0.000 1.108 220 K CB 0.551 33.134 32.500 0.138 0.000 0.855 220 K HN 0.538 nan 8.250 nan 0.000 0.517 221 R N 0.320 120.787 120.500 -0.054 0.000 2.734 221 R HA -0.005 4.337 4.340 0.003 0.000 0.266 221 R C -0.475 175.836 176.300 0.018 0.000 1.044 221 R CA -0.447 55.630 56.100 -0.038 0.000 1.128 221 R CB 0.055 30.225 30.300 -0.216 0.000 1.010 221 R HN -0.041 nan 8.270 nan 0.000 0.461 222 Y N 1.630 121.908 120.300 -0.036 0.000 2.402 222 Y HA 0.038 4.590 4.550 0.003 0.000 0.333 222 Y C 1.126 176.992 175.900 -0.057 0.000 1.076 222 Y CA 0.467 58.550 58.100 -0.028 0.000 1.299 222 Y CB 1.429 39.889 38.460 -0.000 0.000 1.197 222 Y HN 0.887 nan 8.280 nan 0.000 0.517 223 T N 3.015 117.199 114.554 -0.615 0.000 3.044 223 T HA 0.296 4.647 4.350 0.003 0.000 0.250 223 T C 0.862 175.159 174.700 -0.670 0.000 1.081 223 T CA 0.496 62.280 62.100 -0.525 0.000 1.040 223 T CB -0.687 68.010 68.868 -0.286 0.000 0.962 223 T HN 0.811 nan 8.240 nan 0.000 0.506 224 G N 0.720 108.790 108.800 -1.216 0.000 2.508 224 G HA2 0.375 4.337 3.960 0.003 0.000 0.278 224 G HA3 0.375 4.337 3.960 0.003 0.000 0.278 224 G C 1.048 175.739 174.900 -0.348 0.000 1.389 224 G CA 0.209 44.925 45.100 -0.641 0.000 1.050 224 G HN 0.387 nan 8.290 nan 0.000 0.522 225 S N -1.584 114.088 115.700 -0.046 0.000 2.503 225 S HA 0.160 4.632 4.470 0.003 0.000 0.217 225 S C 1.412 176.107 174.600 0.158 0.000 0.999 225 S CA 0.542 58.773 58.200 0.051 0.000 0.914 225 S CB -0.089 63.129 63.200 0.031 0.000 0.782 225 S HN 0.575 nan 8.310 nan 0.000 0.520 226 S N 1.904 117.777 115.700 0.288 0.000 2.573 226 S HA 0.170 4.642 4.470 0.003 0.000 0.277 226 S C 0.301 175.008 174.600 0.179 0.000 1.346 226 S CA 0.190 58.515 58.200 0.207 0.000 1.034 226 S CB -0.247 63.051 63.200 0.164 0.000 0.879 226 S HN 0.498 nan 8.310 nan 0.000 0.528 227 D N 1.989 122.450 120.400 0.102 0.000 2.708 227 D HA -0.250 4.391 4.640 0.003 0.000 0.236 227 D C -0.111 176.245 176.300 0.093 0.000 1.146 227 D CA 1.444 55.511 54.000 0.111 0.000 0.662 227 D CB -2.361 38.498 40.800 0.100 0.000 1.059 227 D HN 0.867 nan 8.370 nan 0.000 0.428 228 N N -1.010 117.737 118.700 0.080 0.000 2.727 228 N HA -0.171 4.571 4.740 0.003 0.000 0.249 228 N C 0.736 176.254 175.510 0.012 0.000 1.048 228 N CA 1.253 54.324 53.050 0.035 0.000 0.714 228 N CB -1.115 37.374 38.487 0.003 0.000 0.959 228 N HN 0.886 nan 8.380 nan 0.000 0.544 229 G N -1.419 107.425 108.800 0.074 0.000 2.171 229 G HA2 0.066 4.027 3.960 0.003 0.000 0.238 229 G HA3 0.066 4.027 3.960 0.003 0.000 0.238 229 G C 0.815 175.802 174.900 0.144 0.000 1.039 229 G CA 0.480 45.621 45.100 0.068 0.000 0.759 229 G HN 1.519 nan 8.290 nan 0.000 0.501 230 G N -2.322 106.636 108.800 0.264 0.000 2.221 230 G HA2 -0.117 3.845 3.960 0.003 0.000 0.265 230 G HA3 -0.117 3.845 3.960 0.003 0.000 0.265 230 G C 1.420 176.384 174.900 0.107 0.000 1.041 230 G CA 0.895 46.154 45.100 0.266 0.000 0.807 230 G HN 1.484 nan 8.290 nan 0.000 0.502 231 V N -0.236 119.671 119.914 -0.011 0.000 2.231 231 V HA -0.314 3.808 4.120 0.003 0.000 0.250 231 V C 2.422 178.430 176.094 -0.145 0.000 1.058 231 V CA 3.086 65.273 62.300 -0.187 0.000 1.022 231 V CB -0.567 30.939 31.823 -0.528 0.000 0.640 231 V HN 0.727 nan 8.190 nan 0.000 0.445 232 H N -1.768 117.308 119.070 0.010 0.000 2.547 232 H HA -0.022 4.536 4.556 0.004 0.000 0.272 232 H C 2.161 177.518 175.328 0.047 0.000 0.989 232 H CA 1.358 57.436 56.048 0.050 0.000 1.214 232 H CB 0.111 29.901 29.762 0.046 0.000 1.389 232 H HN 0.405 nan 8.280 nan 0.000 0.577 233 T N -0.925 113.713 114.554 0.139 0.000 3.071 233 T HA -0.028 4.323 4.350 0.003 0.000 0.239 233 T C 1.799 176.579 174.700 0.134 0.000 0.997 233 T CA 0.223 62.389 62.100 0.110 0.000 1.134 233 T CB 0.023 68.921 68.868 0.050 0.000 0.928 233 T HN 0.201 nan 8.240 nan 0.000 0.453 234 N N 2.098 120.895 118.700 0.162 0.000 2.513 234 N HA -0.064 4.677 4.740 0.003 0.000 0.187 234 N C 1.962 177.628 175.510 0.259 0.000 1.056 234 N CA 1.275 54.460 53.050 0.224 0.000 0.907 234 N CB -0.351 38.279 38.487 0.239 0.000 0.954 234 N HN 0.631 nan 8.380 nan 0.000 0.445 235 S N -0.956 114.853 115.700 0.181 0.000 2.474 235 S HA -0.027 4.445 4.470 0.003 0.000 0.235 235 S C 2.090 176.735 174.600 0.075 0.000 0.997 235 S CA 0.880 59.160 58.200 0.134 0.000 0.949 235 S CB -0.700 62.566 63.200 0.110 0.000 0.766 235 S HN 0.308 nan 8.310 nan 0.000 0.517 236 G N 1.806 110.662 108.800 0.093 0.000 2.462 236 G HA2 -0.098 3.864 3.960 0.003 0.000 0.220 236 G HA3 -0.098 3.864 3.960 0.003 0.000 0.220 236 G C 1.274 176.193 174.900 0.031 0.000 1.121 236 G CA 0.916 46.056 45.100 0.066 0.000 0.758 236 G HN 0.596 nan 8.290 nan 0.000 0.559 237 I N 0.464 121.059 120.570 0.042 0.000 2.286 237 I HA -0.076 4.096 4.170 0.003 0.000 0.245 237 I C 2.326 178.350 176.117 -0.154 0.000 1.104 237 I CA 0.479 61.775 61.300 -0.006 0.000 1.397 237 I CB 0.010 38.074 38.000 0.107 0.000 1.072 237 I HN 0.059 nan 8.210 nan 0.000 0.417 238 I N 0.472 120.894 120.570 -0.246 0.000 2.406 238 I HA -0.168 4.004 4.170 0.003 0.000 0.249 238 I C 2.079 178.088 176.117 -0.181 0.000 1.122 238 I CA 1.208 62.333 61.300 -0.292 0.000 1.431 238 I CB -1.510 36.300 38.000 -0.316 0.000 1.087 238 I HN 0.255 nan 8.210 nan 0.000 0.424 239 N N 1.322 119.963 118.700 -0.098 0.000 2.166 239 N HA -0.213 4.529 4.740 0.003 0.000 0.186 239 N C 1.825 177.312 175.510 -0.038 0.000 1.019 239 N CA 1.146 54.173 53.050 -0.037 0.000 0.856 239 N CB -0.196 38.302 38.487 0.018 0.000 0.993 239 N HN 0.218 nan 8.380 nan 0.000 0.426 240 K N 1.128 121.481 120.400 -0.078 0.000 2.103 240 K HA -0.033 4.289 4.320 0.003 0.000 0.204 240 K C 1.830 178.356 176.600 -0.123 0.000 1.052 240 K CA 0.953 57.173 56.287 -0.111 0.000 0.945 240 K CB -0.260 32.153 32.500 -0.146 0.000 0.722 240 K HN 0.075 nan 8.250 nan 0.000 0.443 241 Q N 0.214 119.904 119.800 -0.184 0.000 2.119 241 Q HA -0.075 4.267 4.340 0.003 0.000 0.201 241 Q C 1.762 177.617 176.000 -0.241 0.000 0.972 241 Q CA 1.799 57.433 55.803 -0.282 0.000 0.847 241 Q CB -0.209 28.208 28.738 -0.535 0.000 0.903 241 Q HN 0.331 nan 8.270 nan 0.000 0.433 242 A N 0.130 122.851 122.820 -0.165 0.000 1.873 242 A HA -0.188 4.134 4.320 0.003 0.000 0.215 242 A C 2.016 179.511 177.584 -0.148 0.000 1.186 242 A CA 1.293 53.276 52.037 -0.090 0.000 0.616 242 A CB -1.128 17.824 19.000 -0.080 0.000 0.823 242 A HN 0.577 nan 8.150 nan 0.000 0.442 243 Y N 0.688 120.797 120.300 -0.318 0.000 2.097 243 Y HA -0.225 4.327 4.550 0.002 0.000 0.282 243 Y C 1.950 177.566 175.900 -0.474 0.000 1.152 243 Y CA 2.100 59.848 58.100 -0.587 0.000 1.136 243 Y CB -0.403 37.764 38.460 -0.488 0.000 0.975 243 Y HN 0.208 nan 8.280 nan 0.000 0.498 244 L N -0.593 120.477 121.223 -0.255 0.000 2.083 244 L HA -0.216 4.126 4.340 0.003 0.000 0.209 244 L C 2.452 179.159 176.870 -0.272 0.000 1.083 244 L CA 1.221 55.907 54.840 -0.257 0.000 0.752 244 L CB -0.706 41.285 42.059 -0.112 0.000 0.899 244 L HN 0.352 nan 8.230 nan 0.000 0.433 245 L N -0.104 120.982 121.223 -0.228 0.000 2.083 245 L HA -0.138 4.204 4.340 0.003 0.000 0.209 245 L C 2.540 179.288 176.870 -0.202 0.000 1.083 245 L CA 1.950 56.688 54.840 -0.171 0.000 0.752 245 L CB -0.554 41.443 42.059 -0.104 0.000 0.899 245 L HN 0.145 nan 8.230 nan 0.000 0.433 246 A N -0.634 122.012 122.820 -0.289 0.000 1.872 246 A HA -0.098 4.224 4.320 0.003 0.000 0.214 246 A C 1.927 179.296 177.584 -0.359 0.000 1.187 246 A CA 1.650 53.512 52.037 -0.292 0.000 0.614 246 A CB -0.435 18.386 19.000 -0.298 0.000 0.826 246 A HN 0.603 nan 8.150 nan 0.000 0.442 247 N N -0.954 117.406 118.700 -0.567 0.000 2.250 247 N HA 0.272 5.014 4.740 0.003 0.000 0.190 247 N C 0.874 176.168 175.510 -0.360 0.000 1.116 247 N CA 0.951 53.695 53.050 -0.510 0.000 0.881 247 N CB 0.689 38.675 38.487 -0.834 0.000 1.006 247 N HN 0.642 nan 8.380 nan 0.000 0.491 248 G N -0.059 108.548 108.800 -0.321 0.000 2.795 248 G HA2 0.251 4.213 3.960 0.003 0.000 0.664 248 G HA3 0.251 4.213 3.960 0.003 0.000 0.664 248 G C -0.131 174.673 174.900 -0.161 0.000 1.381 248 G CA -0.392 44.593 45.100 -0.192 0.000 0.853 248 G HN 0.674 nan 8.290 nan 0.000 0.545 249 G N -2.231 106.529 108.800 -0.067 0.000 2.368 249 G HA2 0.627 4.588 3.960 0.003 0.000 0.302 249 G HA3 0.627 4.588 3.960 0.003 0.000 0.302 249 G C -0.740 174.185 174.900 0.041 0.000 1.329 249 G CA 0.528 45.626 45.100 -0.003 0.000 0.935 249 G HN 1.686 nan 8.290 nan 0.000 0.590 250 T N 0.904 115.505 114.554 0.078 0.000 2.770 250 T HA 0.658 5.010 4.350 0.003 0.000 0.283 250 T C -0.717 174.104 174.700 0.202 0.000 0.988 250 T CA -0.284 61.879 62.100 0.106 0.000 0.957 250 T CB 0.878 69.786 68.868 0.066 0.000 0.930 250 T HN 0.626 nan 8.240 nan 0.000 0.443 251 H N 2.547 121.679 119.070 0.104 0.000 2.934 251 H HA 0.180 4.737 4.556 0.002 0.000 0.340 251 H C -0.751 174.749 175.328 0.286 0.000 1.008 251 H CA -0.795 55.364 56.048 0.184 0.000 1.317 251 H CB 0.687 30.565 29.762 0.194 0.000 1.670 251 H HN 0.703 nan 8.280 nan 0.000 0.516 252 Y N 2.726 122.873 120.300 -0.256 0.000 3.305 252 Y HA -0.287 4.265 4.550 0.004 0.000 0.212 252 Y C 1.467 177.325 175.900 -0.070 0.000 1.248 252 Y CA 1.847 59.818 58.100 -0.214 0.000 1.359 252 Y CB -1.498 36.810 38.460 -0.254 0.000 1.407 252 Y HN 1.093 nan 8.280 nan 0.000 0.572 253 G N -1.919 106.912 108.800 0.052 0.000 2.184 253 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 253 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 253 G C -0.122 174.821 174.900 0.071 0.000 0.975 253 G CA 0.053 45.181 45.100 0.047 0.000 0.642 253 G HN 0.708 nan 8.290 nan 0.000 0.536 254 V N 1.600 121.578 119.914 0.107 0.000 2.370 254 V HA 0.579 4.700 4.120 0.003 0.000 0.283 254 V C 0.465 176.613 176.094 0.090 0.000 1.023 254 V CA -0.140 62.219 62.300 0.098 0.000 0.857 254 V CB 1.685 33.579 31.823 0.118 0.000 0.985 254 V HN 0.257 nan 8.190 nan 0.000 0.443 255 T N 5.036 119.624 114.554 0.057 0.000 2.743 255 T HA 0.493 4.845 4.350 0.003 0.000 0.293 255 T C -0.135 174.579 174.700 0.024 0.000 0.945 255 T CA -0.234 61.889 62.100 0.040 0.000 1.030 255 T CB 1.172 70.054 68.868 0.024 0.000 0.912 255 T HN 0.358 nan 8.240 nan 0.000 0.483 256 V N 3.848 123.768 119.914 0.011 0.000 2.483 256 V HA 0.377 4.499 4.120 0.003 0.000 0.295 256 V C 0.551 176.619 176.094 -0.044 0.000 1.035 256 V CA -0.824 61.466 62.300 -0.016 0.000 0.896 256 V CB 1.854 33.659 31.823 -0.030 0.000 0.986 256 V HN 0.886 nan 8.190 nan 0.000 0.447 257 T N 4.054 118.578 114.554 -0.049 0.000 2.728 257 T HA 0.440 4.792 4.350 0.003 0.000 0.296 257 T C 0.615 175.258 174.700 -0.093 0.000 0.940 257 T CA -0.081 61.981 62.100 -0.064 0.000 1.013 257 T CB 0.983 69.820 68.868 -0.052 0.000 0.912 257 T HN 0.958 nan 8.240 nan 0.000 0.484 258 G N 1.770 110.498 108.800 -0.120 0.000 2.527 258 G HA2 0.446 4.408 3.960 0.003 0.000 0.248 258 G HA3 0.446 4.408 3.960 0.003 0.000 0.248 258 G C 0.878 175.699 174.900 -0.131 0.000 1.231 258 G CA -0.649 44.359 45.100 -0.153 0.000 0.838 258 G HN 0.907 nan 8.290 nan 0.000 0.570 259 I N -1.112 119.375 120.570 -0.139 0.000 4.154 259 I HA 0.539 4.711 4.170 0.003 0.000 0.334 259 I C 0.775 176.821 176.117 -0.118 0.000 1.371 259 I CA 0.067 61.286 61.300 -0.135 0.000 1.110 259 I CB -0.085 37.816 38.000 -0.166 0.000 1.085 259 I HN 0.952 nan 8.210 nan 0.000 0.398 260 G N 3.213 111.942 108.800 -0.119 0.000 2.692 260 G HA2 -0.245 3.717 3.960 0.003 0.000 0.686 260 G HA3 -0.245 3.717 3.960 0.003 0.000 0.686 260 G C 0.304 175.164 174.900 -0.066 0.000 1.243 260 G CA -0.042 45.000 45.100 -0.096 0.000 0.782 260 G HN 0.638 nan 8.290 nan 0.000 0.625 261 K N -0.324 120.037 120.400 -0.066 0.000 2.152 261 K HA -0.105 4.217 4.320 0.003 0.000 0.206 261 K C 1.441 178.037 176.600 -0.006 0.000 1.048 261 K CA 2.120 58.385 56.287 -0.038 0.000 0.933 261 K CB -0.042 32.348 32.500 -0.183 0.000 0.721 261 K HN 0.425 nan 8.250 nan 0.000 0.447 262 D N 1.502 121.899 120.400 -0.006 0.000 2.144 262 D HA -0.107 4.535 4.640 0.003 0.000 0.200 262 D C 1.676 178.039 176.300 0.107 0.000 0.978 262 D CA 1.216 55.239 54.000 0.040 0.000 0.833 262 D CB 0.030 40.839 40.800 0.015 0.000 0.961 262 D HN 0.397 nan 8.370 nan 0.000 0.470 263 K N 0.222 120.671 120.400 0.082 0.000 2.243 263 K HA -0.019 4.303 4.320 0.003 0.000 0.201 263 K C 2.130 178.828 176.600 0.163 0.000 1.051 263 K CA 0.009 56.377 56.287 0.135 0.000 0.970 263 K CB 0.029 32.504 32.500 -0.042 0.000 0.755 263 K HN 0.032 nan 8.250 nan 0.000 0.465 264 L N 1.161 122.453 121.223 0.114 0.000 2.017 264 L HA -0.057 4.285 4.340 0.003 0.000 0.208 264 L C 2.076 179.099 176.870 0.255 0.000 1.073 264 L CA 2.132 57.067 54.840 0.158 0.000 0.745 264 L CB -1.069 41.057 42.059 0.112 0.000 0.894 264 L HN 0.126 nan 8.230 nan 0.000 0.432 265 G N -0.943 107.991 108.800 0.224 0.000 2.418 265 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 265 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 265 G C 1.583 176.861 174.900 0.630 0.000 1.158 265 G CA 0.896 46.209 45.100 0.355 0.000 0.771 265 G HN 0.690 nan 8.290 nan 0.000 0.545 266 A N 0.524 123.656 122.820 0.520 0.000 1.930 266 A HA 0.122 4.444 4.320 0.003 0.000 0.217 266 A C 2.398 180.197 177.584 0.358 0.000 1.175 266 A CA 1.135 53.492 52.037 0.533 0.000 0.627 266 A CB -0.299 18.943 19.000 0.404 0.000 0.815 266 A HN 0.373 nan 8.150 nan 0.000 0.443 267 I N -2.144 118.602 120.570 0.294 0.000 2.179 267 I HA -0.268 3.903 4.170 0.003 0.000 0.242 267 I C 2.383 178.516 176.117 0.027 0.000 1.088 267 I CA 1.488 62.874 61.300 0.144 0.000 1.357 267 I CB -0.386 37.672 38.000 0.097 0.000 1.051 267 I HN 0.371 nan 8.210 nan 0.000 0.409 268 Y N -0.625 119.802 120.300 0.212 0.000 2.242 268 Y HA -0.286 4.267 4.550 0.004 0.000 0.291 268 Y C 2.469 178.484 175.900 0.193 0.000 1.137 268 Y CA 1.691 59.922 58.100 0.218 0.000 1.181 268 Y CB -0.617 38.014 38.460 0.285 0.000 0.989 268 Y HN 0.135 nan 8.280 nan 0.000 0.527 269 Y N 0.687 121.144 120.300 0.261 0.000 2.114 269 Y HA -0.269 4.284 4.550 0.005 0.000 0.284 269 Y C 2.775 178.536 175.900 -0.232 0.000 1.143 269 Y CA 2.060 60.058 58.100 -0.170 0.000 1.135 269 Y CB -0.428 37.497 38.460 -0.891 0.000 0.980 269 Y HN -0.013 nan 8.280 nan 0.000 0.499 270 R N 0.244 120.696 120.500 -0.079 0.000 2.080 270 R HA -0.190 4.152 4.340 0.003 0.000 0.236 270 R C 2.386 178.550 176.300 -0.227 0.000 1.137 270 R CA 1.637 57.654 56.100 -0.138 0.000 0.943 270 R CB -0.724 29.585 30.300 0.014 0.000 0.846 270 R HN 0.413 nan 8.270 nan 0.000 0.431 271 A N 0.916 123.592 122.820 -0.240 0.000 1.883 271 A HA -0.257 4.064 4.320 0.003 0.000 0.217 271 A C 2.047 179.118 177.584 -0.856 0.000 1.186 271 A CA 1.906 53.636 52.037 -0.512 0.000 0.624 271 A CB -1.088 17.506 19.000 -0.677 0.000 0.822 271 A HN 0.670 nan 8.150 nan 0.000 0.444 272 N N -0.943 117.361 118.700 -0.660 0.000 2.244 272 N HA -0.152 4.590 4.740 0.003 0.000 0.183 272 N C 1.736 177.046 175.510 -0.333 0.000 1.016 272 N CA 1.863 54.672 53.050 -0.400 0.000 0.866 272 N CB -0.020 38.391 38.487 -0.126 0.000 0.980 272 N HN 0.662 nan 8.380 nan 0.000 0.430 273 T N -2.604 111.666 114.554 -0.474 0.000 3.035 273 T HA -0.002 4.349 4.350 0.003 0.000 0.259 273 T C 1.665 176.155 174.700 -0.349 0.000 1.078 273 T CA 0.511 62.343 62.100 -0.447 0.000 1.132 273 T CB 0.356 68.815 68.868 -0.682 0.000 0.900 273 T HN 0.182 nan 8.240 nan 0.000 0.480 274 Q N -1.466 118.095 119.800 -0.400 0.000 2.369 274 Q HA 0.198 4.540 4.340 0.003 0.000 0.254 274 Q C 0.967 176.627 176.000 -0.567 0.000 0.858 274 Q CA -0.010 55.482 55.803 -0.518 0.000 0.961 274 Q CB 0.549 28.857 28.738 -0.716 0.000 1.119 274 Q HN 0.620 nan 8.270 nan 0.000 0.538 275 Y N -1.145 119.068 120.300 -0.146 0.000 2.506 275 Y HA 0.210 4.756 4.550 -0.006 0.000 0.287 275 Y C 0.409 176.402 175.900 0.155 0.000 1.147 275 Y CA -0.429 57.647 58.100 -0.041 0.000 1.241 275 Y CB 0.194 38.614 38.460 -0.066 0.000 1.279 275 Y HN -0.080 nan 8.280 nan 0.000 0.527 276 F N 2.025 122.048 119.950 0.120 0.000 2.553 276 F HA 0.263 4.789 4.527 -0.001 0.000 0.356 276 F C 1.046 176.876 175.800 0.049 0.000 1.142 276 F CA -0.806 57.247 58.000 0.088 0.000 1.322 276 F CB -0.149 38.910 39.000 0.098 0.000 1.126 276 F HN -0.047 nan 8.300 nan 0.000 0.599 277 T N -1.130 113.564 114.554 0.234 0.000 2.905 277 T HA 0.300 4.652 4.350 0.003 0.000 0.283 277 T C 0.725 175.481 174.700 0.093 0.000 1.031 277 T CA -0.778 61.396 62.100 0.124 0.000 1.002 277 T CB 1.298 70.215 68.868 0.082 0.000 1.200 277 T HN 0.532 nan 8.240 nan 0.000 0.560 278 Q N 0.388 120.227 119.800 0.065 0.000 2.181 278 Q HA -0.055 4.287 4.340 0.003 0.000 0.205 278 Q C 1.331 177.356 176.000 0.043 0.000 0.980 278 Q CA 1.641 57.478 55.803 0.057 0.000 0.862 278 Q CB -0.196 28.568 28.738 0.044 0.000 0.905 278 Q HN 0.801 nan 8.270 nan 0.000 0.429 279 S N -0.711 115.004 115.700 0.026 0.000 2.741 279 S HA 0.157 4.629 4.470 0.003 0.000 0.247 279 S C 0.044 174.632 174.600 -0.019 0.000 1.050 279 S CA -0.592 57.610 58.200 0.004 0.000 1.025 279 S CB 0.563 63.763 63.200 -0.000 0.000 0.897 279 S HN -0.014 nan 8.310 nan 0.000 0.508 280 T N 4.615 119.150 114.554 -0.032 0.000 2.866 280 T HA 0.199 4.551 4.350 0.003 0.000 0.293 280 T C 0.896 175.541 174.700 -0.092 0.000 1.005 280 T CA 0.664 62.706 62.100 -0.096 0.000 1.162 280 T CB 0.284 69.011 68.868 -0.235 0.000 0.968 280 T HN 0.673 nan 8.240 nan 0.000 0.530 281 T N 0.622 115.130 114.554 -0.076 0.000 2.897 281 T HA 0.433 4.785 4.350 0.003 0.000 0.278 281 T C 1.137 175.871 174.700 0.057 0.000 0.981 281 T CA -0.973 61.093 62.100 -0.058 0.000 0.973 281 T CB 0.518 69.337 68.868 -0.082 0.000 1.092 281 T HN 0.231 nan 8.240 nan 0.000 0.543 282 F N 0.441 120.342 119.950 -0.081 0.000 2.202 282 F HA -0.014 4.514 4.527 0.001 0.000 0.301 282 F C 2.952 178.648 175.800 -0.172 0.000 1.082 282 F CA 0.754 58.709 58.000 -0.074 0.000 1.313 282 F CB -1.679 37.311 39.000 -0.018 0.000 1.024 282 F HN 0.529 nan 8.300 nan 0.000 0.495 283 S N -0.782 114.909 115.700 -0.016 0.000 2.428 283 S HA -0.152 4.320 4.470 0.003 0.000 0.230 283 S C 1.884 176.390 174.600 -0.157 0.000 1.014 283 S CA 0.784 58.903 58.200 -0.135 0.000 0.957 283 S CB -0.169 62.949 63.200 -0.136 0.000 0.784 283 S HN 0.472 nan 8.310 nan 0.000 0.499 284 Q N 0.354 120.085 119.800 -0.114 0.000 2.269 284 Q HA 0.185 4.527 4.340 0.003 0.000 0.201 284 Q C 2.368 178.299 176.000 -0.116 0.000 0.946 284 Q CA 0.898 56.640 55.803 -0.102 0.000 0.877 284 Q CB -0.200 28.496 28.738 -0.069 0.000 0.963 284 Q HN 0.548 nan 8.270 nan 0.000 0.472 285 A N 1.401 124.111 122.820 -0.182 0.000 1.898 285 A HA -0.198 4.123 4.320 0.003 0.000 0.216 285 A C 2.030 179.520 177.584 -0.156 0.000 1.181 285 A CA 1.299 53.229 52.037 -0.178 0.000 0.620 285 A CB -0.422 18.494 19.000 -0.140 0.000 0.819 285 A HN 0.200 nan 8.150 nan 0.000 0.442 286 R N -0.303 119.839 120.500 -0.597 0.000 2.070 286 R HA -0.130 4.212 4.340 0.003 0.000 0.233 286 R C 2.334 178.332 176.300 -0.504 0.000 1.137 286 R CA 1.576 56.976 56.100 -1.166 0.000 0.945 286 R CB -0.450 29.107 30.300 -1.237 0.000 0.845 286 R HN 0.429 nan 8.270 nan 0.000 0.430 287 A N 0.087 122.723 122.820 -0.307 0.000 1.902 287 A HA -0.073 4.248 4.320 0.003 0.000 0.217 287 A C 2.337 179.811 177.584 -0.183 0.000 1.181 287 A CA 1.756 53.673 52.037 -0.200 0.000 0.623 287 A CB -1.088 17.824 19.000 -0.147 0.000 0.818 287 A HN 0.599 nan 8.150 nan 0.000 0.443 288 G N -0.800 107.951 108.800 -0.081 0.000 2.403 288 G HA2 0.095 4.057 3.960 0.003 0.000 0.216 288 G HA3 0.095 4.057 3.960 0.003 0.000 0.216 288 G C 1.695 176.502 174.900 -0.155 0.000 1.154 288 G CA 1.215 46.263 45.100 -0.087 0.000 0.784 288 G HN 0.761 nan 8.290 nan 0.000 0.538 289 A N 0.165 122.964 122.820 -0.034 0.000 1.930 289 A HA 0.116 4.438 4.320 0.003 0.000 0.217 289 A C 2.566 180.091 177.584 -0.099 0.000 1.175 289 A CA 1.604 53.586 52.037 -0.092 0.000 0.627 289 A CB -0.572 18.438 19.000 0.016 0.000 0.815 289 A HN 0.225 nan 8.150 nan 0.000 0.443 290 V N -0.285 119.559 119.914 -0.117 0.000 2.295 290 V HA -0.276 3.846 4.120 0.003 0.000 0.246 290 V C 2.773 178.785 176.094 -0.136 0.000 1.049 290 V CA 2.457 64.698 62.300 -0.098 0.000 1.024 290 V CB -0.562 31.198 31.823 -0.106 0.000 0.648 290 V HN 0.709 nan 8.190 nan 0.000 0.447 291 Q N 0.175 119.816 119.800 -0.265 0.000 2.079 291 Q HA -0.106 4.236 4.340 0.003 0.000 0.200 291 Q C 2.124 177.968 176.000 -0.259 0.000 0.974 291 Q CA 2.081 57.671 55.803 -0.355 0.000 0.840 291 Q CB -0.592 27.719 28.738 -0.713 0.000 0.898 291 Q HN 0.605 nan 8.270 nan 0.000 0.430 292 A N 0.270 122.949 122.820 -0.236 0.000 1.883 292 A HA -0.112 4.209 4.320 0.003 0.000 0.217 292 A C 2.288 179.886 177.584 0.024 0.000 1.186 292 A CA 2.033 54.065 52.037 -0.008 0.000 0.624 292 A CB -1.230 17.775 19.000 0.009 0.000 0.822 292 A HN 0.511 nan 8.150 nan 0.000 0.444 293 A N -0.323 122.523 122.820 0.042 0.000 1.933 293 A HA 0.186 4.508 4.320 0.003 0.000 0.218 293 A C 2.491 180.167 177.584 0.153 0.000 1.175 293 A CA 2.035 54.178 52.037 0.177 0.000 0.628 293 A CB -0.952 18.139 19.000 0.152 0.000 0.814 293 A HN 1.042 nan 8.150 nan 0.000 0.444 294 A N 0.190 123.039 122.820 0.048 0.000 1.877 294 A HA -0.175 4.147 4.320 0.003 0.000 0.216 294 A C 1.785 179.375 177.584 0.010 0.000 1.186 294 A CA 1.888 53.942 52.037 0.029 0.000 0.620 294 A CB -0.618 18.375 19.000 -0.011 0.000 0.822 294 A HN 0.445 nan 8.150 nan 0.000 0.443 295 D N 0.152 120.550 120.400 -0.003 0.000 2.104 295 D HA -0.132 4.510 4.640 0.003 0.000 0.194 295 D C 1.928 178.171 176.300 -0.095 0.000 0.994 295 D CA 1.264 55.256 54.000 -0.013 0.000 0.830 295 D CB -0.389 40.436 40.800 0.041 0.000 0.959 295 D HN 0.457 nan 8.370 nan 0.000 0.452 296 L N -1.154 119.954 121.223 -0.191 0.000 2.109 296 L HA -0.132 4.209 4.340 0.003 0.000 0.207 296 L C 1.475 177.840 176.870 -0.843 0.000 1.086 296 L CA 1.018 55.523 54.840 -0.559 0.000 0.760 296 L CB -0.132 41.432 42.059 -0.825 0.000 0.910 296 L HN 0.100 nan 8.230 nan 0.000 0.437 297 Y N -1.188 119.123 120.300 0.018 0.000 2.499 297 Y HA 0.492 5.044 4.550 0.003 0.000 0.253 297 Y C 0.903 176.807 175.900 0.007 0.000 1.105 297 Y CA -0.107 58.000 58.100 0.012 0.000 1.240 297 Y CB 0.782 39.248 38.460 0.010 0.000 1.289 297 Y HN 0.027 nan 8.280 nan 0.000 0.534 298 G N 0.415 109.274 108.800 0.099 0.000 2.770 298 G HA2 0.169 4.131 3.960 0.003 0.000 0.686 298 G HA3 0.169 4.131 3.960 0.003 0.000 0.686 298 G C 0.557 175.493 174.900 0.060 0.000 1.180 298 G CA -0.478 44.661 45.100 0.065 0.000 0.767 298 G HN 0.417 nan 8.290 nan 0.000 0.646 299 A N 1.177 124.016 122.820 0.032 0.000 1.978 299 A HA -0.030 4.292 4.320 0.003 0.000 0.220 299 A C 1.820 179.416 177.584 0.019 0.000 1.170 299 A CA 2.009 54.058 52.037 0.019 0.000 0.636 299 A CB -0.182 18.821 19.000 0.006 0.000 0.810 299 A HN 0.746 nan 8.150 nan 0.000 0.448 300 N N 0.243 118.957 118.700 0.023 0.000 2.235 300 N HA 0.045 4.786 4.740 0.003 0.000 0.209 300 N C 0.237 175.760 175.510 0.022 0.000 1.122 300 N CA 0.608 53.669 53.050 0.018 0.000 0.845 300 N CB 0.337 38.831 38.487 0.013 0.000 1.004 300 N HN 0.560 nan 8.380 nan 0.000 0.499 301 S N -0.097 115.625 115.700 0.037 0.000 2.584 301 S HA 0.325 4.796 4.470 0.003 0.000 0.270 301 S C 1.483 176.090 174.600 0.012 0.000 1.346 301 S CA -0.275 57.949 58.200 0.039 0.000 1.018 301 S CB 1.666 64.919 63.200 0.089 0.000 0.899 301 S HN 0.192 nan 8.310 nan 0.000 0.542 302 A N 1.036 123.850 122.820 -0.010 0.000 2.014 302 A HA 0.039 4.361 4.320 0.003 0.000 0.218 302 A C 1.987 179.536 177.584 -0.059 0.000 1.163 302 A CA 1.297 53.314 52.037 -0.033 0.000 0.652 302 A CB -0.902 18.074 19.000 -0.039 0.000 0.808 302 A HN 0.886 nan 8.150 nan 0.000 0.449 303 E N -0.369 119.775 120.200 -0.093 0.000 2.028 303 E HA -0.098 4.253 4.350 0.003 0.000 0.191 303 E C 1.975 178.547 176.600 -0.046 0.000 0.988 303 E CA 1.265 57.574 56.400 -0.151 0.000 0.799 303 E CB -0.444 29.049 29.700 -0.344 0.000 0.755 303 E HN 0.259 nan 8.360 nan 0.000 0.447 304 V N 1.002 120.923 119.914 0.011 0.000 2.380 304 V HA -0.325 3.796 4.120 0.003 0.000 0.251 304 V C 2.160 178.264 176.094 0.016 0.000 1.063 304 V CA 1.959 64.276 62.300 0.029 0.000 1.055 304 V CB -0.796 31.047 31.823 0.034 0.000 0.657 304 V HN 0.375 nan 8.190 nan 0.000 0.455 305 A N -0.436 122.386 122.820 0.004 0.000 1.930 305 A HA -0.010 4.312 4.320 0.003 0.000 0.217 305 A C 2.397 179.984 177.584 0.006 0.000 1.175 305 A CA 1.783 53.822 52.037 0.005 0.000 0.627 305 A CB -0.617 18.382 19.000 -0.001 0.000 0.815 305 A HN 0.565 nan 8.150 nan 0.000 0.443 306 A N -0.445 122.367 122.820 -0.013 0.000 1.930 306 A HA 0.041 4.363 4.320 0.003 0.000 0.217 306 A C 2.195 179.785 177.584 0.010 0.000 1.175 306 A CA 1.605 53.630 52.037 -0.020 0.000 0.627 306 A CB -0.901 18.064 19.000 -0.057 0.000 0.815 306 A HN 0.348 nan 8.150 nan 0.000 0.443 307 V N 0.431 120.364 119.914 0.032 0.000 2.282 307 V HA -0.347 3.775 4.120 0.003 0.000 0.249 307 V C 2.489 178.697 176.094 0.190 0.000 1.057 307 V CA 2.555 64.918 62.300 0.105 0.000 1.032 307 V CB -0.760 31.131 31.823 0.113 0.000 0.645 307 V HN 0.581 nan 8.190 nan 0.000 0.447 308 K N -0.587 119.884 120.400 0.120 0.000 2.026 308 K HA -0.204 4.118 4.320 0.003 0.000 0.208 308 K C 2.321 178.992 176.600 0.118 0.000 1.048 308 K CA 1.406 57.762 56.287 0.114 0.000 0.929 308 K CB -0.320 32.209 32.500 0.049 0.000 0.713 308 K HN 0.406 nan 8.250 nan 0.000 0.439 309 Q N 0.599 120.442 119.800 0.072 0.000 2.077 309 Q HA -0.178 4.163 4.340 0.003 0.000 0.206 309 Q C 2.339 178.374 176.000 0.058 0.000 0.989 309 Q CA 2.185 58.021 55.803 0.055 0.000 0.853 309 Q CB -0.629 28.125 28.738 0.028 0.000 0.907 309 Q HN 0.437 nan 8.270 nan 0.000 0.418 310 S N -0.427 115.291 115.700 0.031 0.000 2.399 310 S HA -0.095 4.377 4.470 0.003 0.000 0.231 310 S C 1.876 176.438 174.600 -0.064 0.000 1.022 310 S CA 0.877 59.049 58.200 -0.047 0.000 0.983 310 S CB -0.483 62.635 63.200 -0.137 0.000 0.803 310 S HN 0.237 nan 8.310 nan 0.000 0.480 311 F N 2.033 121.980 119.950 -0.005 0.000 2.270 311 F HA 0.173 4.704 4.527 0.007 0.000 0.295 311 F C 2.897 178.680 175.800 -0.029 0.000 1.087 311 F CA 0.893 58.877 58.000 -0.026 0.000 1.365 311 F CB -0.602 38.374 39.000 -0.039 0.000 1.056 311 F HN 0.151 nan 8.300 nan 0.000 0.506 312 S N 0.223 116.022 115.700 0.166 0.000 2.374 312 S HA -0.266 4.206 4.470 0.003 0.000 0.227 312 S C 2.367 177.032 174.600 0.108 0.000 1.037 312 S CA 1.196 59.460 58.200 0.107 0.000 1.024 312 S CB -0.737 62.517 63.200 0.091 0.000 0.861 312 S HN 0.383 nan 8.310 nan 0.000 0.456 313 A N 1.006 123.898 122.820 0.121 0.000 1.978 313 A HA -0.068 4.254 4.320 0.003 0.000 0.220 313 A C 2.121 179.833 177.584 0.213 0.000 1.170 313 A CA 1.741 53.890 52.037 0.187 0.000 0.636 313 A CB -0.653 18.473 19.000 0.209 0.000 0.810 313 A HN 0.636 nan 8.150 nan 0.000 0.448 314 V N -4.225 115.734 119.914 0.075 0.000 3.542 314 V HA 0.561 4.682 4.120 0.003 0.000 0.296 314 V C 1.217 177.010 176.094 -0.503 0.000 1.364 314 V CA 0.481 62.722 62.300 -0.098 0.000 1.118 314 V CB -0.839 30.950 31.823 -0.057 0.000 0.972 314 V HN 1.460 nan 8.190 nan 0.000 0.430 315 G N 0.310 108.907 108.800 -0.338 0.000 2.143 315 G HA2 -0.204 3.757 3.960 0.003 0.000 0.248 315 G HA3 -0.204 3.757 3.960 0.003 0.000 0.248 315 G C 0.010 174.808 174.900 -0.170 0.000 0.991 315 G CA 0.178 45.119 45.100 -0.266 0.000 0.689 315 G HN 0.851 nan 8.290 nan 0.000 0.522 316 V N 1.196 121.045 119.914 -0.108 0.000 2.407 316 V HA 0.504 4.625 4.120 0.003 0.000 0.278 316 V C 0.540 176.578 176.094 -0.093 0.000 1.037 316 V CA -0.806 61.412 62.300 -0.136 0.000 0.900 316 V CB 1.550 33.406 31.823 0.056 0.000 0.983 316 V HN 0.415 nan 8.190 nan 0.000 0.459 317 N N 0.000 118.609 118.700 -0.151 0.000 1.763 317 N HA 0.000 4.742 4.740 0.003 0.000 0.220 317 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 317 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 317 N HN 0.000 nan 8.380 nan 0.000 0.667