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 1u0u_1_B DATA FIRST_RESID 5 DATA SEQUENCE DFEGFRKLQR ADGFASILAI GTANPPNAVD QSTYPDFYFR ITGNEHNTEL DATA SEQUENCE KDKFKRICER SAIKQRYMYL TEEILKKNPD VCAFVEVPSL DARQAMLAME DATA SEQUENCE VPRLAKEAAE KAIQEWGQSK SGITHLIFCS TTTPDLPGAD FEVAKLLGLH DATA SEQUENCE PSVKRVGVFQ HGCFAGGTVL RMAKDLAENN RGARVLVICS ETTAVTFRGP DATA SEQUENCE SETHLDSLVG QALFGDGASA LIVGADPIPQ VEKACFEIVW TAQTVVPNSE DATA SEQUENCE GAIGGKVREV GLTFQLKGAV PDLISANIEN CMVEAFSQFK ISDWNKLFWV DATA SEQUENCE VHPGGRAILD RVEAKLNLDP TKLIPTRHVM SEYGNMSSAC VHFILDQTRK DATA SEQUENCE ASLQNGCSTT GEGLEMGVLF GFGPGLTIET VVLKSVPIQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.346 176.300 0.077 0.000 2.045 5 D CA 0.000 54.032 54.000 0.053 0.000 0.868 5 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 6 F N 2.556 122.540 119.950 0.058 0.000 2.262 6 F HA 0.132 4.655 4.527 -0.005 0.000 0.292 6 F C 2.498 178.371 175.800 0.121 0.000 1.081 6 F CA 1.420 59.466 58.000 0.078 0.000 1.355 6 F CB 0.383 39.397 39.000 0.024 0.000 1.069 6 F HN -0.013 nan 8.300 nan 0.000 0.506 7 E N -0.519 119.853 120.200 0.287 0.000 2.409 7 E HA -0.064 4.283 4.350 -0.005 0.000 0.198 7 E C 2.117 178.808 176.600 0.152 0.000 1.024 7 E CA 1.006 57.515 56.400 0.181 0.000 0.861 7 E CB -0.515 29.253 29.700 0.114 0.000 0.788 7 E HN 0.413 nan 8.360 nan 0.000 0.521 8 G N 0.538 109.435 108.800 0.163 0.000 2.603 8 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.214 8 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.214 8 G C 1.123 176.108 174.900 0.141 0.000 1.140 8 G CA -0.191 44.978 45.100 0.116 0.000 0.800 8 G HN 0.311 nan 8.290 nan 0.000 0.533 9 F N 1.015 120.975 119.950 0.018 0.000 2.365 9 F HA 0.117 4.641 4.527 -0.005 0.000 0.300 9 F C 2.725 178.540 175.800 0.024 0.000 1.090 9 F CA 0.625 58.621 58.000 -0.006 0.000 1.408 9 F CB 0.289 39.266 39.000 -0.038 0.000 1.060 9 F HN -0.065 nan 8.300 nan 0.000 0.534 10 R N 0.835 121.380 120.500 0.075 0.000 2.056 10 R HA -0.085 4.252 4.340 -0.005 0.000 0.227 10 R C 2.160 178.419 176.300 -0.068 0.000 1.149 10 R CA 1.525 57.620 56.100 -0.008 0.000 0.937 10 R CB -0.699 29.642 30.300 0.068 0.000 0.835 10 R HN 0.257 nan 8.270 nan 0.000 0.430 11 K N 0.991 121.375 120.400 -0.027 0.000 2.044 11 K HA -0.167 4.150 4.320 -0.005 0.000 0.210 11 K C 2.209 178.765 176.600 -0.072 0.000 1.049 11 K CA 1.371 57.634 56.287 -0.039 0.000 0.927 11 K CB -0.377 32.114 32.500 -0.015 0.000 0.713 11 K HN 0.127 nan 8.250 nan 0.000 0.443 12 L N 1.204 122.373 121.223 -0.090 0.000 2.083 12 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 12 L C 2.761 179.531 176.870 -0.168 0.000 1.083 12 L CA 1.287 56.060 54.840 -0.111 0.000 0.752 12 L CB -0.170 41.828 42.059 -0.101 0.000 0.899 12 L HN 0.318 nan 8.230 nan 0.000 0.433 13 Q N 0.719 120.361 119.800 -0.262 0.000 2.084 13 Q HA -0.175 4.162 4.340 -0.005 0.000 0.202 13 Q C 0.784 176.691 176.000 -0.156 0.000 0.978 13 Q CA 0.912 56.544 55.803 -0.284 0.000 0.844 13 Q CB 0.065 28.554 28.738 -0.415 0.000 0.898 13 Q HN 0.570 nan 8.270 nan 0.000 0.426 14 R N -0.237 120.192 120.500 -0.118 0.000 2.726 14 R HA 0.526 4.864 4.340 -0.005 0.000 0.272 14 R C -0.283 175.972 176.300 -0.075 0.000 1.097 14 R CA 0.061 56.111 56.100 -0.082 0.000 1.198 14 R CB 0.413 30.674 30.300 -0.064 0.000 1.114 14 R HN 0.038 nan 8.270 nan 0.000 0.550 15 A N 0.391 123.170 122.820 -0.068 0.000 2.247 15 A HA 0.250 4.567 4.320 -0.005 0.000 0.313 15 A C -0.191 177.350 177.584 -0.072 0.000 1.109 15 A CA -0.703 51.296 52.037 -0.064 0.000 0.890 15 A CB 0.603 19.568 19.000 -0.059 0.000 1.239 15 A HN 0.892 nan 8.150 nan 0.000 0.506 16 D N -0.060 120.297 120.400 -0.072 0.000 2.435 16 D HA 0.167 4.804 4.640 -0.005 0.000 0.257 16 D C 1.498 177.712 176.300 -0.144 0.000 1.290 16 D CA 1.171 55.116 54.000 -0.091 0.000 0.994 16 D CB -0.877 39.881 40.800 -0.070 0.000 1.014 16 D HN 0.638 nan 8.370 nan 0.000 0.378 17 G N 0.084 108.806 108.800 -0.129 0.000 2.466 17 G HA2 0.191 4.149 3.960 -0.005 0.000 0.279 17 G HA3 0.191 4.149 3.960 -0.005 0.000 0.279 17 G C -0.330 174.441 174.900 -0.215 0.000 1.410 17 G CA -0.449 44.533 45.100 -0.196 0.000 1.065 17 G HN 0.073 nan 8.290 nan 0.000 0.547 18 F N 0.477 120.432 119.950 0.009 0.000 2.399 18 F HA 0.456 4.979 4.527 -0.005 0.000 0.342 18 F C 1.181 176.980 175.800 -0.002 0.000 1.106 18 F CA -0.319 57.687 58.000 0.010 0.000 1.196 18 F CB 1.142 40.156 39.000 0.024 0.000 1.163 18 F HN 0.473 nan 8.300 nan 0.000 0.547 19 A N 2.871 125.824 122.820 0.222 0.000 2.524 19 A HA 0.406 4.723 4.320 -0.005 0.000 0.250 19 A C -0.260 177.382 177.584 0.096 0.000 1.078 19 A CA -0.102 51.990 52.037 0.092 0.000 0.761 19 A CB -0.209 18.817 19.000 0.044 0.000 1.012 19 A HN 0.684 nan 8.150 nan 0.000 0.500 20 S N 1.807 117.542 115.700 0.058 0.000 2.566 20 S HA 0.603 5.070 4.470 -0.005 0.000 0.298 20 S C -0.323 174.296 174.600 0.032 0.000 1.083 20 S CA -0.711 57.527 58.200 0.064 0.000 0.978 20 S CB 1.271 64.512 63.200 0.069 0.000 1.073 20 S HN 0.518 nan 8.310 nan 0.000 0.491 21 I N 2.786 123.399 120.570 0.071 0.000 2.379 21 I HA 0.161 4.328 4.170 -0.005 0.000 0.290 21 I C 0.452 176.586 176.117 0.029 0.000 1.063 21 I CA 0.051 61.384 61.300 0.055 0.000 1.351 21 I CB -0.097 38.005 38.000 0.170 0.000 1.410 21 I HN 0.654 nan 8.210 nan 0.000 0.505 22 L N 5.365 126.573 121.223 -0.025 0.000 2.640 22 L HA 0.478 4.815 4.340 -0.005 0.000 0.230 22 L C 0.635 177.525 176.870 0.033 0.000 1.123 22 L CA 0.095 54.942 54.840 0.011 0.000 0.900 22 L CB 0.015 42.080 42.059 0.011 0.000 1.146 22 L HN 0.767 nan 8.230 nan 0.000 0.484 23 A N 0.355 123.168 122.820 -0.012 0.000 2.569 23 A HA 0.704 5.021 4.320 -0.005 0.000 0.292 23 A C -1.600 175.964 177.584 -0.033 0.000 1.032 23 A CA -0.416 51.623 52.037 0.003 0.000 0.669 23 A CB 0.998 20.020 19.000 0.036 0.000 1.290 23 A HN 0.002 nan 8.150 nan 0.000 0.422 24 I N 1.057 121.609 120.570 -0.031 0.000 2.548 24 I HA 0.559 4.726 4.170 -0.005 0.000 0.287 24 I C 0.338 176.392 176.117 -0.105 0.000 1.103 24 I CA -0.441 60.817 61.300 -0.070 0.000 1.049 24 I CB 2.335 40.316 38.000 -0.032 0.000 1.232 24 I HN 0.921 nan 8.210 nan 0.000 0.429 25 G N 3.061 111.775 108.800 -0.144 0.000 2.452 25 G HA2 0.705 4.662 3.960 -0.005 0.000 0.324 25 G HA3 0.705 4.662 3.960 -0.005 0.000 0.324 25 G C -1.093 173.653 174.900 -0.257 0.000 1.214 25 G CA -0.321 44.684 45.100 -0.158 0.000 0.947 25 G HN 0.399 nan 8.290 nan 0.000 0.478 26 T N -0.547 113.828 114.554 -0.298 0.000 2.903 26 T HA 0.795 5.142 4.350 -0.005 0.000 0.299 26 T C -0.684 173.881 174.700 -0.225 0.000 1.093 26 T CA 0.126 61.948 62.100 -0.464 0.000 1.002 26 T CB 1.702 69.995 68.868 -0.958 0.000 1.127 26 T HN 1.434 nan 8.240 nan 0.000 0.488 27 A N 3.081 125.842 122.820 -0.098 0.000 2.605 27 A HA 0.819 5.136 4.320 -0.005 0.000 0.294 27 A C -1.494 176.136 177.584 0.077 0.000 1.062 27 A CA -0.821 51.212 52.037 -0.005 0.000 0.682 27 A CB 1.457 20.454 19.000 -0.006 0.000 1.278 27 A HN 0.695 nan 8.150 nan 0.000 0.410 28 N N 0.108 118.804 118.700 -0.006 0.000 2.525 28 N HA 0.615 5.352 4.740 -0.005 0.000 0.270 28 N C -3.144 172.371 175.510 0.008 0.000 1.321 28 N CA -1.101 51.934 53.050 -0.024 0.000 0.797 28 N CB 2.061 40.375 38.487 -0.288 0.000 1.529 28 N HN 0.332 nan 8.380 nan 0.000 0.491 29 P HA 0.278 nan 4.420 nan 0.000 0.274 29 P C -1.793 175.641 177.300 0.223 0.000 1.237 29 P CA -0.851 62.362 63.100 0.188 0.000 0.793 29 P CB 0.402 32.256 31.700 0.257 0.000 0.977 30 P HA -0.115 nan 4.420 nan 0.000 0.217 30 P C 0.202 177.646 177.300 0.240 0.000 1.150 30 P CA 1.262 64.476 63.100 0.190 0.000 0.832 30 P CB -0.151 31.619 31.700 0.116 0.000 0.787 31 N N 0.562 119.368 118.700 0.177 0.000 2.406 31 N HA 0.190 4.927 4.740 -0.005 0.000 0.269 31 N C -0.676 174.840 175.510 0.011 0.000 1.210 31 N CA -0.108 52.990 53.050 0.080 0.000 0.966 31 N CB -0.499 37.997 38.487 0.016 0.000 1.293 31 N HN -0.075 nan 8.380 nan 0.000 0.491 32 A N 3.332 126.093 122.820 -0.097 0.000 2.362 32 A HA 0.401 4.718 4.320 -0.005 0.000 0.276 32 A C -0.282 177.120 177.584 -0.304 0.000 1.153 32 A CA -0.573 51.194 52.037 -0.450 0.000 0.813 32 A CB 0.388 19.148 19.000 -0.401 0.000 1.081 32 A HN 0.448 nan 8.150 nan 0.000 0.507 33 V N 3.849 123.564 119.914 -0.332 0.000 2.370 33 V HA 0.198 4.315 4.120 -0.005 0.000 0.283 33 V C 0.022 175.996 176.094 -0.200 0.000 1.023 33 V CA -0.808 61.356 62.300 -0.227 0.000 0.857 33 V CB 1.459 33.156 31.823 -0.210 0.000 0.985 33 V HN 0.922 nan 8.190 nan 0.000 0.443 34 D N 3.640 123.964 120.400 -0.127 0.000 2.325 34 D HA 0.071 4.708 4.640 -0.005 0.000 0.251 34 D C 0.934 177.223 176.300 -0.018 0.000 1.196 34 D CA -0.064 53.885 54.000 -0.086 0.000 0.866 34 D CB 1.830 42.596 40.800 -0.057 0.000 1.101 34 D HN 0.624 nan 8.370 nan 0.000 0.476 35 Q N 2.542 122.317 119.800 -0.043 0.000 2.170 35 Q HA -0.183 4.154 4.340 -0.005 0.000 0.203 35 Q C 1.829 177.868 176.000 0.066 0.000 0.976 35 Q CA 1.961 57.767 55.803 0.004 0.000 0.858 35 Q CB -0.099 28.601 28.738 -0.063 0.000 0.907 35 Q HN 0.536 nan 8.270 nan 0.000 0.433 36 S N -2.293 113.426 115.700 0.031 0.000 2.474 36 S HA -0.082 4.385 4.470 -0.005 0.000 0.235 36 S C 1.561 176.212 174.600 0.084 0.000 0.997 36 S CA 1.302 59.526 58.200 0.041 0.000 0.949 36 S CB -0.209 62.998 63.200 0.012 0.000 0.766 36 S HN 0.373 nan 8.310 nan 0.000 0.517 37 T N -0.033 114.589 114.554 0.113 0.000 2.990 37 T HA 0.222 4.569 4.350 -0.005 0.000 0.250 37 T C 1.061 175.918 174.700 0.262 0.000 1.041 37 T CA -0.033 62.155 62.100 0.146 0.000 1.010 37 T CB -0.337 68.586 68.868 0.091 0.000 1.003 37 T HN 0.408 nan 8.240 nan 0.000 0.499 38 Y N 2.984 123.388 120.300 0.173 0.000 2.151 38 Y HA -0.095 4.452 4.550 -0.006 0.000 0.284 38 Y C -1.059 175.149 175.900 0.513 0.000 1.166 38 Y CA 1.089 59.385 58.100 0.326 0.000 1.163 38 Y CB -1.206 37.425 38.460 0.284 0.000 0.974 38 Y HN 0.195 nan 8.280 nan 0.000 0.511 39 P HA -0.162 nan 4.420 nan 0.000 0.216 39 P C 1.273 178.726 177.300 0.255 0.000 1.153 39 P CA 2.327 65.717 63.100 0.483 0.000 0.858 39 P CB 0.021 31.937 31.700 0.360 0.000 0.789 40 D N -1.873 118.643 120.400 0.194 0.000 2.123 40 D HA -0.121 4.516 4.640 -0.005 0.000 0.200 40 D C 1.775 178.167 176.300 0.155 0.000 0.976 40 D CA 0.910 54.992 54.000 0.136 0.000 0.831 40 D CB -0.769 40.102 40.800 0.118 0.000 0.974 40 D HN 0.137 nan 8.370 nan 0.000 0.469 41 F N 0.808 120.780 119.950 0.038 0.000 2.113 41 F HA -0.245 4.279 4.527 -0.005 0.000 0.297 41 F C 2.354 178.124 175.800 -0.050 0.000 1.103 41 F CA 1.043 59.047 58.000 0.008 0.000 1.248 41 F CB -0.451 38.579 39.000 0.050 0.000 0.999 41 F HN -0.115 nan 8.300 nan 0.000 0.475 42 Y N 0.049 120.212 120.300 -0.228 0.000 2.128 42 Y HA -0.281 4.266 4.550 -0.006 0.000 0.284 42 Y C 1.920 177.615 175.900 -0.341 0.000 1.154 42 Y CA 1.872 59.712 58.100 -0.433 0.000 1.149 42 Y CB -1.166 36.842 38.460 -0.753 0.000 0.976 42 Y HN 0.098 nan 8.280 nan 0.000 0.505 43 F N -0.102 119.532 119.950 -0.528 0.000 2.604 43 F HA 0.043 4.567 4.527 -0.004 0.000 0.298 43 F C 2.583 178.149 175.800 -0.389 0.000 1.131 43 F CA 1.129 58.804 58.000 -0.541 0.000 1.457 43 F CB -0.315 38.475 39.000 -0.350 0.000 1.095 43 F HN 0.009 nan 8.300 nan 0.000 0.574 44 R N -0.492 119.888 120.500 -0.201 0.000 2.128 44 R HA 0.021 4.358 4.340 -0.005 0.000 0.211 44 R C 2.096 178.224 176.300 -0.285 0.000 1.067 44 R CA 0.564 56.546 56.100 -0.196 0.000 1.010 44 R CB -0.242 29.974 30.300 -0.139 0.000 0.922 44 R HN 0.218 nan 8.270 nan 0.000 0.457 45 I N 1.144 121.454 120.570 -0.433 0.000 2.546 45 I HA -0.150 4.017 4.170 -0.005 0.000 0.255 45 I C 1.748 177.708 176.117 -0.262 0.000 1.163 45 I CA 1.540 62.602 61.300 -0.398 0.000 1.457 45 I CB 0.072 37.719 38.000 -0.588 0.000 1.092 45 I HN 0.213 nan 8.210 nan 0.000 0.434 46 T N -2.189 112.155 114.554 -0.350 0.000 3.129 46 T HA 0.273 4.620 4.350 -0.005 0.000 0.251 46 T C 1.393 175.918 174.700 -0.292 0.000 1.117 46 T CA 0.203 62.102 62.100 -0.335 0.000 1.034 46 T CB -0.603 67.902 68.868 -0.604 0.000 0.968 46 T HN 0.557 nan 8.240 nan 0.000 0.526 47 G N 2.167 110.815 108.800 -0.254 0.000 2.333 47 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.296 47 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.296 47 G C 0.212 174.992 174.900 -0.199 0.000 1.059 47 G CA 0.069 45.071 45.100 -0.164 0.000 1.050 47 G HN 0.579 nan 8.290 nan 0.000 0.508 48 N N -0.299 118.205 118.700 -0.328 0.000 2.365 48 N HA 0.062 4.799 4.740 -0.005 0.000 0.257 48 N C 1.256 176.599 175.510 -0.279 0.000 1.287 48 N CA -0.270 52.493 53.050 -0.478 0.000 0.882 48 N CB 0.450 38.537 38.487 -0.667 0.000 1.250 48 N HN 0.504 nan 8.380 nan 0.000 0.507 49 E N 0.336 120.449 120.200 -0.146 0.000 2.268 49 E HA -0.176 4.171 4.350 -0.005 0.000 0.195 49 E C 1.261 177.836 176.600 -0.041 0.000 0.995 49 E CA 0.968 57.347 56.400 -0.035 0.000 0.836 49 E CB -0.153 29.540 29.700 -0.012 0.000 0.763 49 E HN 0.663 nan 8.360 nan 0.000 0.491 50 H N -0.023 119.060 119.070 0.022 0.000 2.546 50 H HA 0.033 4.586 4.556 -0.005 0.000 0.277 50 H C 0.808 176.149 175.328 0.023 0.000 1.004 50 H CA 0.900 56.955 56.048 0.011 0.000 1.231 50 H CB -0.290 29.469 29.762 -0.005 0.000 1.382 50 H HN -0.092 nan 8.280 nan 0.000 0.580 51 N N 0.555 119.143 118.700 -0.186 0.000 3.170 51 N HA 0.053 4.790 4.740 -0.005 0.000 0.305 51 N C 0.268 175.784 175.510 0.010 0.000 1.499 51 N CA 0.045 53.087 53.050 -0.013 0.000 1.110 51 N CB -0.118 38.321 38.487 -0.080 0.000 1.390 51 N HN 0.255 nan 8.380 nan 0.000 0.508 52 T N -0.383 114.169 114.554 -0.004 0.000 2.792 52 T HA -0.182 4.165 4.350 -0.005 0.000 0.268 52 T C 1.353 176.023 174.700 -0.050 0.000 1.059 52 T CA 1.299 63.371 62.100 -0.046 0.000 1.136 52 T CB 0.030 68.885 68.868 -0.023 0.000 0.846 52 T HN 0.411 nan 8.240 nan 0.000 0.489 53 E N 0.988 121.185 120.200 -0.006 0.000 2.017 53 E HA -0.028 4.319 4.350 -0.005 0.000 0.193 53 E C 2.350 178.952 176.600 0.003 0.000 0.997 53 E CA 0.778 57.180 56.400 0.003 0.000 0.804 53 E CB -0.730 28.985 29.700 0.025 0.000 0.757 53 E HN 0.426 nan 8.360 nan 0.000 0.448 54 L N 0.834 122.087 121.223 0.050 0.000 1.971 54 L HA -0.257 4.080 4.340 -0.005 0.000 0.215 54 L C 2.733 179.589 176.870 -0.023 0.000 1.072 54 L CA 1.655 56.573 54.840 0.130 0.000 0.758 54 L CB -0.394 41.864 42.059 0.331 0.000 0.889 54 L HN 0.169 nan 8.230 nan 0.000 0.433 55 K N -0.018 120.102 120.400 -0.466 0.000 2.097 55 K HA -0.290 4.027 4.320 -0.005 0.000 0.214 55 K C 1.565 177.963 176.600 -0.336 0.000 1.052 55 K CA 2.430 58.089 56.287 -1.046 0.000 0.932 55 K CB -0.094 31.833 32.500 -0.954 0.000 0.716 55 K HN 0.316 nan 8.250 nan 0.000 0.455 56 D N -0.083 120.215 120.400 -0.170 0.000 2.178 56 D HA -0.115 4.522 4.640 -0.005 0.000 0.201 56 D C 1.639 177.934 176.300 -0.007 0.000 0.980 56 D CA 1.195 55.154 54.000 -0.069 0.000 0.842 56 D CB 0.043 40.814 40.800 -0.049 0.000 0.948 56 D HN 0.328 nan 8.370 nan 0.000 0.472 57 K N -0.378 120.041 120.400 0.032 0.000 2.057 57 K HA -0.083 4.234 4.320 -0.005 0.000 0.206 57 K C 1.999 178.675 176.600 0.125 0.000 1.050 57 K CA 0.606 56.939 56.287 0.077 0.000 0.935 57 K CB -0.229 32.337 32.500 0.109 0.000 0.715 57 K HN 0.130 nan 8.250 nan 0.000 0.439 58 F N 2.551 122.518 119.950 0.028 0.000 2.113 58 F HA -0.152 4.372 4.527 -0.005 0.000 0.297 58 F C 2.414 178.239 175.800 0.041 0.000 1.103 58 F CA 1.396 59.452 58.000 0.093 0.000 1.248 58 F CB 0.046 39.199 39.000 0.255 0.000 0.999 58 F HN -0.158 nan 8.300 nan 0.000 0.475 59 K N 0.330 120.788 120.400 0.096 0.000 2.009 59 K HA -0.270 4.047 4.320 -0.005 0.000 0.210 59 K C 2.505 179.066 176.600 -0.066 0.000 1.049 59 K CA 1.457 57.747 56.287 0.005 0.000 0.929 59 K CB -0.378 32.125 32.500 0.004 0.000 0.714 59 K HN 0.060 nan 8.250 nan 0.000 0.440 60 R N 1.429 121.902 120.500 -0.045 0.000 2.096 60 R HA -0.151 4.186 4.340 -0.005 0.000 0.240 60 R C 2.177 178.425 176.300 -0.088 0.000 1.139 60 R CA 1.894 57.964 56.100 -0.051 0.000 0.952 60 R CB -0.788 29.495 30.300 -0.028 0.000 0.854 60 R HN 0.413 nan 8.270 nan 0.000 0.436 61 I N -0.051 120.445 120.570 -0.124 0.000 2.163 61 I HA -0.367 3.800 4.170 -0.005 0.000 0.243 61 I C 2.624 178.599 176.117 -0.238 0.000 1.085 61 I CA 1.425 62.620 61.300 -0.176 0.000 1.347 61 I CB -0.387 37.487 38.000 -0.210 0.000 1.044 61 I HN 0.188 nan 8.210 nan 0.000 0.408 62 C N 0.525 119.623 119.300 -0.337 0.000 2.446 62 C HA -0.120 4.337 4.460 -0.005 0.000 0.277 62 C C 2.583 177.483 174.990 -0.150 0.000 1.275 62 C CA 0.579 59.430 59.018 -0.279 0.000 1.727 62 C CB -1.057 26.521 27.740 -0.271 0.000 2.010 62 C HN 0.477 nan 8.230 nan 0.000 0.486 63 E N 0.056 120.188 120.200 -0.114 0.000 2.333 63 E HA -0.124 4.223 4.350 -0.005 0.000 0.198 63 E C 1.721 178.278 176.600 -0.071 0.000 1.007 63 E CA 0.724 57.080 56.400 -0.073 0.000 0.845 63 E CB -0.020 29.648 29.700 -0.053 0.000 0.766 63 E HN 0.631 nan 8.360 nan 0.000 0.507 64 R N -0.303 120.147 120.500 -0.084 0.000 2.543 64 R HA 0.089 4.426 4.340 -0.005 0.000 0.323 64 R C 1.765 178.017 176.300 -0.081 0.000 1.002 64 R CA 0.249 56.307 56.100 -0.071 0.000 1.106 64 R CB 0.660 30.924 30.300 -0.061 0.000 1.280 64 R HN 0.026 nan 8.270 nan 0.000 0.549 65 S N 0.250 115.888 115.700 -0.102 0.000 2.527 65 S HA 0.080 4.547 4.470 -0.005 0.000 0.222 65 S C 1.420 175.965 174.600 -0.091 0.000 0.985 65 S CA 0.453 58.587 58.200 -0.110 0.000 0.921 65 S CB 0.448 63.559 63.200 -0.148 0.000 0.772 65 S HN 0.311 nan 8.310 nan 0.000 0.529 66 A N 0.215 122.988 122.820 -0.079 0.000 2.899 66 A HA -0.150 4.167 4.320 -0.005 0.000 0.257 66 A C 0.182 177.721 177.584 -0.076 0.000 1.335 66 A CA 1.144 53.140 52.037 -0.067 0.000 0.924 66 A CB -2.629 16.338 19.000 -0.054 0.000 1.105 66 A HN 0.678 nan 8.150 nan 0.000 0.765 67 I N -0.834 119.682 120.570 -0.091 0.000 2.362 67 I HA 0.307 4.474 4.170 -0.005 0.000 0.289 67 I C 1.035 177.089 176.117 -0.105 0.000 0.994 67 I CA -0.547 60.693 61.300 -0.100 0.000 1.158 67 I CB 1.701 39.631 38.000 -0.116 0.000 1.315 67 I HN 0.223 nan 8.210 nan 0.000 0.451 68 K N 4.064 124.398 120.400 -0.111 0.000 2.354 68 K HA 0.204 4.521 4.320 -0.005 0.000 0.194 68 K C 0.301 176.821 176.600 -0.134 0.000 1.045 68 K CA 0.171 56.394 56.287 -0.108 0.000 1.026 68 K CB 0.789 33.227 32.500 -0.104 0.000 0.866 68 K HN 0.554 nan 8.250 nan 0.000 0.530 69 Q N 0.300 120.001 119.800 -0.165 0.000 2.435 69 Q HA 0.379 4.716 4.340 -0.005 0.000 0.282 69 Q C -1.736 174.124 176.000 -0.234 0.000 1.020 69 Q CA -0.833 54.835 55.803 -0.225 0.000 0.820 69 Q CB 2.058 30.632 28.738 -0.273 0.000 1.436 69 Q HN -0.035 nan 8.270 nan 0.000 0.395 70 R N 1.547 121.867 120.500 -0.299 0.000 2.566 70 R HA 0.324 4.661 4.340 -0.005 0.000 0.271 70 R C -1.780 174.341 176.300 -0.299 0.000 1.071 70 R CA -0.663 55.312 56.100 -0.208 0.000 0.915 70 R CB 1.562 31.767 30.300 -0.158 0.000 1.228 70 R HN 0.525 nan 8.270 nan 0.000 0.449 71 Y N 2.626 122.948 120.300 0.036 0.000 2.327 71 Y HA 0.419 4.966 4.550 -0.005 0.000 0.336 71 Y C 0.469 176.406 175.900 0.061 0.000 1.035 71 Y CA -0.071 58.065 58.100 0.061 0.000 1.165 71 Y CB 1.286 39.823 38.460 0.129 0.000 1.181 71 Y HN 0.237 nan 8.280 nan 0.000 0.494 72 M N 3.454 123.143 119.600 0.149 0.000 2.263 72 M HA 0.148 4.625 4.480 -0.005 0.000 0.295 72 M C 0.020 176.423 176.300 0.171 0.000 1.028 72 M CA -0.830 54.557 55.300 0.145 0.000 0.921 72 M CB 1.649 34.297 32.600 0.080 0.000 1.601 72 M HN 0.836 nan 8.290 nan 0.000 0.440 73 Y N 3.931 124.276 120.300 0.074 0.000 2.224 73 Y HA 0.048 4.595 4.550 -0.005 0.000 0.289 73 Y C 0.207 176.126 175.900 0.032 0.000 1.146 73 Y CA 1.382 59.517 58.100 0.058 0.000 1.182 73 Y CB 0.211 38.702 38.460 0.051 0.000 0.983 73 Y HN 0.535 nan 8.280 nan 0.000 0.524 74 L N 3.163 124.382 121.223 -0.008 0.000 2.500 74 L HA 0.139 4.476 4.340 -0.005 0.000 0.272 74 L C 0.507 177.309 176.870 -0.113 0.000 1.149 74 L CA 0.210 54.946 54.840 -0.173 0.000 0.897 74 L CB -0.020 41.932 42.059 -0.180 0.000 1.178 74 L HN 0.288 nan 8.230 nan 0.000 0.473 75 T N -1.998 112.470 114.554 -0.143 0.000 2.927 75 T HA 0.216 4.563 4.350 -0.005 0.000 0.286 75 T C 0.778 175.529 174.700 0.085 0.000 1.040 75 T CA -0.845 61.245 62.100 -0.017 0.000 1.010 75 T CB 1.843 70.672 68.868 -0.064 0.000 1.177 75 T HN 0.589 nan 8.240 nan 0.000 0.546 76 E N -0.039 120.309 120.200 0.248 0.000 2.160 76 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 76 E C 1.839 178.482 176.600 0.071 0.000 0.991 76 E CA 1.402 57.959 56.400 0.260 0.000 0.810 76 E CB 0.010 29.931 29.700 0.368 0.000 0.742 76 E HN 0.819 nan 8.360 nan 0.000 0.466 77 E N 0.394 120.614 120.200 0.033 0.000 2.031 77 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 77 E C 2.114 178.694 176.600 -0.034 0.000 0.994 77 E CA 1.449 57.846 56.400 -0.005 0.000 0.800 77 E CB -0.118 29.570 29.700 -0.019 0.000 0.752 77 E HN 0.332 nan 8.360 nan 0.000 0.447 78 I N 0.935 121.460 120.570 -0.076 0.000 2.286 78 I HA -0.279 3.888 4.170 -0.005 0.000 0.248 78 I C 2.462 178.537 176.117 -0.070 0.000 1.115 78 I CA 0.813 62.055 61.300 -0.097 0.000 1.392 78 I CB -0.220 37.656 38.000 -0.207 0.000 1.065 78 I HN 0.237 nan 8.210 nan 0.000 0.418 79 L N 0.283 121.460 121.223 -0.076 0.000 2.093 79 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 79 L C 2.520 179.364 176.870 -0.043 0.000 1.085 79 L CA 1.004 55.798 54.840 -0.076 0.000 0.755 79 L CB -0.505 41.490 42.059 -0.106 0.000 0.904 79 L HN 0.136 nan 8.230 nan 0.000 0.435 80 K N 0.373 120.752 120.400 -0.036 0.000 2.211 80 K HA -0.160 4.157 4.320 -0.005 0.000 0.203 80 K C 1.922 178.512 176.600 -0.018 0.000 1.050 80 K CA 1.085 57.354 56.287 -0.029 0.000 0.945 80 K CB -0.103 32.384 32.500 -0.022 0.000 0.732 80 K HN 0.224 nan 8.250 nan 0.000 0.451 81 K N 0.495 120.885 120.400 -0.015 0.000 2.393 81 K HA 0.049 4.366 4.320 -0.005 0.000 0.193 81 K C 0.143 176.743 176.600 -0.000 0.000 1.026 81 K CA 0.282 56.564 56.287 -0.007 0.000 1.064 81 K CB 0.388 32.884 32.500 -0.006 0.000 0.833 81 K HN -0.047 nan 8.250 nan 0.000 0.521 82 N N 1.123 119.822 118.700 -0.001 0.000 2.696 82 N HA 0.133 4.870 4.740 -0.005 0.000 0.308 82 N C -2.496 173.028 175.510 0.023 0.000 1.915 82 N CA -1.090 51.968 53.050 0.014 0.000 0.906 82 N CB 1.568 40.067 38.487 0.021 0.000 1.284 82 N HN 0.003 nan 8.380 nan 0.000 0.488 83 P HA -0.142 nan 4.420 nan 0.000 0.219 83 P C 0.786 178.104 177.300 0.030 0.000 1.144 83 P CA 1.245 64.354 63.100 0.015 0.000 0.806 83 P CB 0.397 32.099 31.700 0.003 0.000 0.771 84 D N -1.417 119.003 120.400 0.033 0.000 2.269 84 D HA -0.054 4.583 4.640 -0.005 0.000 0.208 84 D C 1.767 178.104 176.300 0.062 0.000 0.963 84 D CA 0.858 54.879 54.000 0.035 0.000 0.864 84 D CB -0.173 40.642 40.800 0.027 0.000 0.936 84 D HN 0.096 nan 8.370 nan 0.000 0.505 85 V N 0.436 120.406 119.914 0.093 0.000 2.951 85 V HA -0.126 3.991 4.120 -0.005 0.000 0.255 85 V C 2.315 178.575 176.094 0.277 0.000 1.088 85 V CA 0.755 63.158 62.300 0.172 0.000 1.109 85 V CB -0.117 31.800 31.823 0.157 0.000 0.724 85 V HN 0.265 nan 8.190 nan 0.000 0.471 86 C N 0.204 119.620 119.300 0.194 0.000 2.495 86 C HA 0.454 4.911 4.460 -0.005 0.000 0.275 86 C C 1.720 176.743 174.990 0.055 0.000 1.392 86 C CA -0.469 58.661 59.018 0.186 0.000 1.766 86 C CB -1.125 26.664 27.740 0.081 0.000 1.933 86 C HN 0.521 nan 8.230 nan 0.000 0.519 87 A N 0.209 123.059 122.820 0.050 0.000 2.327 87 A HA 0.440 4.757 4.320 -0.005 0.000 0.255 87 A C 0.629 178.252 177.584 0.065 0.000 1.099 87 A CA -0.181 51.878 52.037 0.037 0.000 0.801 87 A CB 0.008 19.027 19.000 0.031 0.000 1.062 87 A HN 0.359 nan 8.150 nan 0.000 0.496 88 F N 1.108 121.013 119.950 -0.076 0.000 2.049 88 F HA 0.137 4.662 4.527 -0.002 0.000 0.288 88 F C 1.450 177.210 175.800 -0.067 0.000 1.141 88 F CA 2.545 60.491 58.000 -0.089 0.000 1.165 88 F CB -0.058 38.879 39.000 -0.104 0.000 1.012 88 F HN 0.553 nan 8.300 nan 0.000 0.475 89 V N -1.831 117.928 119.914 -0.259 0.000 3.699 89 V HA 0.218 4.335 4.120 -0.005 0.000 0.323 89 V C 0.998 177.035 176.094 -0.095 0.000 1.574 89 V CA 0.352 62.448 62.300 -0.339 0.000 1.240 89 V CB -0.368 31.063 31.823 -0.653 0.000 1.014 89 V HN 0.460 nan 8.190 nan 0.000 0.469 90 E N 2.308 122.514 120.200 0.010 0.000 2.338 90 E HA -0.016 4.331 4.350 -0.005 0.000 0.197 90 E C 0.624 177.226 176.600 0.004 0.000 1.007 90 E CA 1.715 58.131 56.400 0.027 0.000 0.849 90 E CB 0.288 30.020 29.700 0.053 0.000 0.774 90 E HN 0.957 nan 8.360 nan 0.000 0.506 91 V N -1.567 118.340 119.914 -0.011 0.000 2.971 91 V HA 0.506 4.623 4.120 -0.005 0.000 0.309 91 V C -2.768 173.313 176.094 -0.022 0.000 1.130 91 V CA -2.569 59.725 62.300 -0.010 0.000 0.964 91 V CB 1.771 33.594 31.823 0.001 0.000 1.029 91 V HN -0.144 nan 8.190 nan 0.000 0.427 92 P HA 0.331 nan 4.420 nan 0.000 0.272 92 P C 0.115 177.409 177.300 -0.009 0.000 1.240 92 P CA 0.202 63.290 63.100 -0.020 0.000 0.791 92 P CB 1.510 33.201 31.700 -0.015 0.000 0.978 93 S N -1.342 114.354 115.700 -0.006 0.000 2.857 93 S HA 0.022 4.489 4.470 -0.005 0.000 0.238 93 S C 1.241 175.849 174.600 0.014 0.000 0.875 93 S CA -0.514 57.693 58.200 0.011 0.000 1.368 93 S CB -0.889 62.326 63.200 0.025 0.000 1.238 93 S HN 0.304 nan 8.310 nan 0.000 0.635 94 L N 2.196 123.420 121.223 0.002 0.000 1.989 94 L HA -0.132 4.205 4.340 -0.005 0.000 0.211 94 L C 1.642 178.513 176.870 0.002 0.000 1.071 94 L CA 2.422 57.262 54.840 0.001 0.000 0.749 94 L CB -0.609 41.445 42.059 -0.009 0.000 0.890 94 L HN 0.304 nan 8.230 nan 0.000 0.431 95 D N 0.110 120.510 120.400 -0.001 0.000 2.182 95 D HA -0.177 4.460 4.640 -0.005 0.000 0.201 95 D C 2.085 178.390 176.300 0.007 0.000 0.986 95 D CA 1.416 55.416 54.000 -0.002 0.000 0.847 95 D CB -0.041 40.758 40.800 -0.003 0.000 0.942 95 D HN 0.459 nan 8.370 nan 0.000 0.467 96 A N 0.676 123.506 122.820 0.017 0.000 1.929 96 A HA -0.104 4.213 4.320 -0.005 0.000 0.216 96 A C 2.182 179.790 177.584 0.040 0.000 1.176 96 A CA 0.865 52.920 52.037 0.030 0.000 0.628 96 A CB -0.237 18.784 19.000 0.036 0.000 0.816 96 A HN 0.088 nan 8.150 nan 0.000 0.444 97 R N -1.116 119.407 120.500 0.038 0.000 2.066 97 R HA -0.138 4.199 4.340 -0.005 0.000 0.232 97 R C 2.449 178.756 176.300 0.013 0.000 1.131 97 R CA 1.537 57.662 56.100 0.042 0.000 0.955 97 R CB -0.364 29.961 30.300 0.042 0.000 0.851 97 R HN 0.481 nan 8.270 nan 0.000 0.432 98 Q N 0.597 120.396 119.800 -0.001 0.000 2.096 98 Q HA -0.185 4.152 4.340 -0.005 0.000 0.208 98 Q C 2.016 178.002 176.000 -0.025 0.000 0.993 98 Q CA 2.325 58.115 55.803 -0.022 0.000 0.862 98 Q CB -0.373 28.349 28.738 -0.026 0.000 0.915 98 Q HN 0.409 nan 8.270 nan 0.000 0.416 99 A N -0.461 122.355 122.820 -0.007 0.000 1.902 99 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 99 A C 2.081 179.663 177.584 -0.003 0.000 1.181 99 A CA 1.766 53.802 52.037 -0.001 0.000 0.623 99 A CB -0.545 18.464 19.000 0.016 0.000 0.818 99 A HN 0.458 nan 8.150 nan 0.000 0.443 100 M N -1.279 118.328 119.600 0.011 0.000 2.108 100 M HA -0.157 4.320 4.480 -0.005 0.000 0.261 100 M C 2.033 178.231 176.300 -0.171 0.000 1.066 100 M CA 1.268 56.554 55.300 -0.024 0.000 1.107 100 M CB -0.403 32.232 32.600 0.058 0.000 1.356 100 M HN 0.353 nan 8.290 nan 0.000 0.406 101 L N 0.174 121.328 121.223 -0.114 0.000 2.027 101 L HA -0.084 4.253 4.340 -0.005 0.000 0.206 101 L C 2.705 179.520 176.870 -0.093 0.000 1.074 101 L CA 2.063 56.835 54.840 -0.114 0.000 0.745 101 L CB -1.224 40.794 42.059 -0.068 0.000 0.898 101 L HN 0.248 nan 8.230 nan 0.000 0.433 102 A N -1.990 120.787 122.820 -0.073 0.000 2.024 102 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 102 A C 2.200 179.753 177.584 -0.051 0.000 1.164 102 A CA 1.947 53.947 52.037 -0.062 0.000 0.643 102 A CB -0.378 18.593 19.000 -0.049 0.000 0.806 102 A HN 0.363 nan 8.150 nan 0.000 0.451 103 M N -1.687 117.877 119.600 -0.059 0.000 2.412 103 M HA 0.151 4.628 4.480 -0.005 0.000 0.263 103 M C 1.859 178.121 176.300 -0.062 0.000 1.122 103 M CA 1.478 56.754 55.300 -0.040 0.000 1.179 103 M CB -0.437 32.159 32.600 -0.008 0.000 1.335 103 M HN 0.380 nan 8.290 nan 0.000 0.465 104 E N -0.290 119.810 120.200 -0.166 0.000 2.028 104 E HA -0.081 4.267 4.350 -0.005 0.000 0.190 104 E C 1.940 178.488 176.600 -0.086 0.000 0.984 104 E CA 1.404 57.677 56.400 -0.213 0.000 0.800 104 E CB -0.500 28.821 29.700 -0.632 0.000 0.758 104 E HN 0.195 nan 8.360 nan 0.000 0.448 105 V N 1.475 121.353 119.914 -0.060 0.000 2.282 105 V HA -0.238 3.879 4.120 -0.005 0.000 0.249 105 V C -0.772 175.412 176.094 0.149 0.000 1.057 105 V CA 2.539 64.881 62.300 0.070 0.000 1.032 105 V CB -1.458 30.439 31.823 0.123 0.000 0.645 105 V HN 0.298 nan 8.190 nan 0.000 0.447 106 P HA -0.113 nan 4.420 nan 0.000 0.217 106 P C 1.764 179.110 177.300 0.076 0.000 1.151 106 P CA 1.201 64.347 63.100 0.078 0.000 0.828 106 P CB -0.100 31.593 31.700 -0.012 0.000 0.788 107 R N -0.077 120.450 120.500 0.045 0.000 2.081 107 R HA -0.088 4.249 4.340 -0.005 0.000 0.235 107 R C 2.126 178.459 176.300 0.055 0.000 1.131 107 R CA 1.294 57.420 56.100 0.043 0.000 0.960 107 R CB -0.876 29.447 30.300 0.038 0.000 0.856 107 R HN 0.177 nan 8.270 nan 0.000 0.436 108 L N 0.016 121.276 121.223 0.062 0.000 2.093 108 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 108 L C 2.675 179.582 176.870 0.061 0.000 1.085 108 L CA 1.113 55.990 54.840 0.062 0.000 0.755 108 L CB -0.473 41.624 42.059 0.063 0.000 0.904 108 L HN 0.309 nan 8.230 nan 0.000 0.435 109 A N 0.205 123.085 122.820 0.100 0.000 1.858 109 A HA -0.277 4.040 4.320 -0.005 0.000 0.216 109 A C 2.387 180.013 177.584 0.069 0.000 1.190 109 A CA 2.072 54.173 52.037 0.107 0.000 0.617 109 A CB -0.549 18.642 19.000 0.317 0.000 0.827 109 A HN 0.309 nan 8.150 nan 0.000 0.443 110 K N -0.259 120.184 120.400 0.072 0.000 2.044 110 K HA -0.258 4.059 4.320 -0.005 0.000 0.210 110 K C 2.055 178.669 176.600 0.024 0.000 1.049 110 K CA 1.987 58.299 56.287 0.041 0.000 0.927 110 K CB -0.255 32.263 32.500 0.031 0.000 0.713 110 K HN 0.625 nan 8.250 nan 0.000 0.443 111 E N -0.444 119.770 120.200 0.024 0.000 2.160 111 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 111 E C 1.623 178.218 176.600 -0.008 0.000 0.991 111 E CA 1.070 57.477 56.400 0.012 0.000 0.810 111 E CB -0.063 29.648 29.700 0.017 0.000 0.742 111 E HN 0.474 nan 8.360 nan 0.000 0.466 112 A N 0.673 123.483 122.820 -0.016 0.000 1.930 112 A HA 0.107 4.424 4.320 -0.005 0.000 0.215 112 A C 2.293 179.847 177.584 -0.050 0.000 1.176 112 A CA 1.169 53.175 52.037 -0.052 0.000 0.632 112 A CB -0.405 18.553 19.000 -0.070 0.000 0.819 112 A HN 0.368 nan 8.150 nan 0.000 0.445 113 A N -0.004 122.800 122.820 -0.026 0.000 1.873 113 A HA -0.175 4.142 4.320 -0.005 0.000 0.215 113 A C 2.037 179.623 177.584 0.005 0.000 1.186 113 A CA 1.756 53.782 52.037 -0.018 0.000 0.616 113 A CB -0.539 18.462 19.000 0.001 0.000 0.823 113 A HN 0.516 nan 8.150 nan 0.000 0.442 114 E N 0.617 120.823 120.200 0.010 0.000 2.171 114 E HA -0.250 4.097 4.350 -0.005 0.000 0.197 114 E C 1.724 178.335 176.600 0.017 0.000 0.997 114 E CA 1.756 58.168 56.400 0.020 0.000 0.810 114 E CB -0.174 29.535 29.700 0.014 0.000 0.738 114 E HN 0.688 nan 8.360 nan 0.000 0.467 115 K N -0.345 120.054 120.400 -0.002 0.000 2.098 115 K HA 0.084 4.401 4.320 -0.005 0.000 0.203 115 K C 2.262 178.864 176.600 0.004 0.000 1.051 115 K CA 0.741 57.023 56.287 -0.008 0.000 0.957 115 K CB -0.052 32.426 32.500 -0.037 0.000 0.738 115 K HN 0.095 nan 8.250 nan 0.000 0.447 116 A N 1.909 124.724 122.820 -0.008 0.000 1.898 116 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 116 A C 2.073 179.712 177.584 0.092 0.000 1.181 116 A CA 1.152 53.190 52.037 0.002 0.000 0.620 116 A CB -0.453 18.514 19.000 -0.055 0.000 0.819 116 A HN 0.072 nan 8.150 nan 0.000 0.442 117 I N 0.003 120.640 120.570 0.113 0.000 2.127 117 I HA -0.291 3.876 4.170 -0.005 0.000 0.241 117 I C 2.689 178.935 176.117 0.216 0.000 1.075 117 I CA 2.123 63.568 61.300 0.243 0.000 1.334 117 I CB -1.525 36.580 38.000 0.175 0.000 1.040 117 I HN 0.588 nan 8.210 nan 0.000 0.405 118 Q N 0.787 120.651 119.800 0.106 0.000 2.061 118 Q HA -0.266 4.071 4.340 -0.005 0.000 0.204 118 Q C 2.269 178.306 176.000 0.061 0.000 0.984 118 Q CA 2.126 57.964 55.803 0.057 0.000 0.846 118 Q CB -0.123 28.632 28.738 0.028 0.000 0.902 118 Q HN 0.507 nan 8.270 nan 0.000 0.421 119 E N -0.606 119.642 120.200 0.080 0.000 2.077 119 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 119 E C 1.629 178.312 176.600 0.139 0.000 0.989 119 E CA 1.290 57.736 56.400 0.076 0.000 0.800 119 E CB -0.366 29.370 29.700 0.060 0.000 0.746 119 E HN 0.570 nan 8.360 nan 0.000 0.452 120 W N 0.726 122.007 121.300 -0.030 0.000 2.338 120 W HA -0.152 4.505 4.660 -0.005 0.000 0.304 120 W C 1.559 178.063 176.519 -0.025 0.000 1.212 120 W CA 2.736 60.065 57.345 -0.027 0.000 1.264 120 W CB -0.562 28.883 29.460 -0.026 0.000 1.142 120 W HN 0.342 nan 8.180 nan 0.000 0.512 121 G N -0.828 107.903 108.800 -0.115 0.000 2.225 121 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 121 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 121 G C 0.521 175.124 174.900 -0.494 0.000 0.988 121 G CA 0.503 45.442 45.100 -0.269 0.000 0.625 121 G HN 0.412 nan 8.290 nan 0.000 0.527 122 Q N 0.380 119.562 119.800 -1.029 0.000 2.180 122 Q HA 0.613 4.950 4.340 -0.005 0.000 0.241 122 Q C 0.463 176.057 176.000 -0.676 0.000 0.970 122 Q CA -0.045 55.128 55.803 -1.049 0.000 0.919 122 Q CB 1.331 29.056 28.738 -1.689 0.000 1.222 122 Q HN 0.336 nan 8.270 nan 0.000 0.482 123 S N 0.636 116.104 115.700 -0.387 0.000 2.549 123 S HA -0.023 4.444 4.470 -0.005 0.000 0.283 123 S C 1.238 175.859 174.600 0.035 0.000 1.320 123 S CA -0.203 57.917 58.200 -0.133 0.000 1.058 123 S CB 0.371 63.520 63.200 -0.085 0.000 0.882 123 S HN 0.614 nan 8.310 nan 0.000 0.498 124 K N 3.079 123.550 120.400 0.118 0.000 2.281 124 K HA -0.115 4.202 4.320 -0.005 0.000 0.203 124 K C 1.767 178.476 176.600 0.182 0.000 1.046 124 K CA 1.908 58.324 56.287 0.215 0.000 0.938 124 K CB -0.663 31.915 32.500 0.130 0.000 0.737 124 K HN 0.664 nan 8.250 nan 0.000 0.458 125 S N 0.353 116.120 115.700 0.111 0.000 2.469 125 S HA -0.046 4.421 4.470 -0.005 0.000 0.238 125 S C 2.037 176.686 174.600 0.082 0.000 0.998 125 S CA 0.728 58.975 58.200 0.077 0.000 0.957 125 S CB -0.492 62.721 63.200 0.021 0.000 0.764 125 S HN 0.528 nan 8.310 nan 0.000 0.514 126 G N 0.759 109.660 108.800 0.169 0.000 2.712 126 G HA2 0.289 4.246 3.960 -0.005 0.000 0.212 126 G HA3 0.289 4.246 3.960 -0.005 0.000 0.212 126 G C 0.452 175.508 174.900 0.259 0.000 1.142 126 G CA -0.409 44.827 45.100 0.227 0.000 0.789 126 G HN 0.555 nan 8.290 nan 0.000 0.535 127 I N 2.362 123.067 120.570 0.225 0.000 2.517 127 I HA 0.052 4.219 4.170 -0.005 0.000 0.285 127 I C 1.823 177.997 176.117 0.095 0.000 1.106 127 I CA 0.138 61.489 61.300 0.084 0.000 1.402 127 I CB 1.448 39.474 38.000 0.043 0.000 1.399 127 I HN 0.102 nan 8.210 nan 0.000 0.535 128 T N 1.836 116.459 114.554 0.115 0.000 3.040 128 T HA 0.159 4.506 4.350 -0.005 0.000 0.252 128 T C 0.701 175.514 174.700 0.187 0.000 1.064 128 T CA 0.364 62.576 62.100 0.187 0.000 1.110 128 T CB 0.074 69.120 68.868 0.297 0.000 0.921 128 T HN 0.507 nan 8.240 nan 0.000 0.480 129 H N 0.025 119.080 119.070 -0.024 0.000 2.865 129 H HA 0.629 5.182 4.556 -0.005 0.000 0.372 129 H C -1.455 173.849 175.328 -0.041 0.000 1.173 129 H CA -1.109 54.923 56.048 -0.026 0.000 1.147 129 H CB 2.586 32.327 29.762 -0.036 0.000 1.805 129 H HN 0.051 nan 8.280 nan 0.000 0.553 130 L N 3.815 125.084 121.223 0.076 0.000 2.441 130 L HA 0.447 4.784 4.340 -0.005 0.000 0.270 130 L C -1.501 175.392 176.870 0.038 0.000 0.973 130 L CA -0.495 54.367 54.840 0.037 0.000 0.842 130 L CB 1.128 43.206 42.059 0.031 0.000 1.239 130 L HN 0.634 nan 8.230 nan 0.000 0.406 131 I N 5.541 126.113 120.570 0.004 0.000 2.355 131 I HA 0.306 4.473 4.170 -0.005 0.000 0.288 131 I C -1.104 174.992 176.117 -0.036 0.000 0.999 131 I CA -0.468 60.815 61.300 -0.029 0.000 1.163 131 I CB 1.797 39.750 38.000 -0.079 0.000 1.316 131 I HN 0.476 nan 8.210 nan 0.000 0.454 132 F N 7.550 127.408 119.950 -0.153 0.000 2.444 132 F HA 0.557 5.081 4.527 -0.005 0.000 0.342 132 F C -0.451 175.189 175.800 -0.266 0.000 1.121 132 F CA -0.745 57.167 58.000 -0.147 0.000 0.997 132 F CB 1.164 40.135 39.000 -0.050 0.000 1.130 132 F HN 0.444 nan 8.300 nan 0.000 0.454 133 C N 5.398 124.319 119.300 -0.632 0.000 2.408 133 C HA 0.873 5.330 4.460 -0.005 0.000 0.321 133 C C -0.871 173.926 174.990 -0.321 0.000 1.245 133 C CA -0.104 58.673 59.018 -0.401 0.000 1.523 133 C CB 0.391 27.934 27.740 -0.328 0.000 2.178 133 C HN 0.902 nan 8.230 nan 0.000 0.488 134 S N 2.886 118.610 115.700 0.041 0.000 2.537 134 S HA 0.376 4.843 4.470 -0.005 0.000 0.271 134 S C 0.746 175.456 174.600 0.183 0.000 1.148 134 S CA -0.048 58.255 58.200 0.172 0.000 0.868 134 S CB 1.717 65.204 63.200 0.478 0.000 1.115 134 S HN 0.843 nan 8.310 nan 0.000 0.461 135 T N 2.480 117.076 114.554 0.070 0.000 2.721 135 T HA -0.019 4.328 4.350 -0.005 0.000 0.268 135 T C 0.921 175.689 174.700 0.114 0.000 1.038 135 T CA 2.150 64.271 62.100 0.035 0.000 1.145 135 T CB -0.469 68.370 68.868 -0.048 0.000 0.858 135 T HN 0.998 nan 8.240 nan 0.000 0.459 136 T N -2.385 112.254 114.554 0.142 0.000 2.762 136 T HA 0.562 4.909 4.350 -0.005 0.000 0.301 136 T C -1.106 173.617 174.700 0.039 0.000 1.299 136 T CA -0.867 61.296 62.100 0.105 0.000 1.005 136 T CB 2.402 71.282 68.868 0.021 0.000 1.377 136 T HN -0.102 nan 8.240 nan 0.000 0.504 137 T N 1.645 116.076 114.554 -0.205 0.000 2.971 137 T HA 0.580 4.927 4.350 -0.005 0.000 0.304 137 T C -1.826 172.702 174.700 -0.287 0.000 1.038 137 T CA -1.522 60.347 62.100 -0.385 0.000 1.007 137 T CB 1.680 69.895 68.868 -1.088 0.000 1.055 137 T HN 0.553 nan 8.240 nan 0.000 0.451 138 P HA 0.110 nan 4.420 nan 0.000 0.219 138 P C -0.186 177.030 177.300 -0.141 0.000 1.150 138 P CA 1.001 64.019 63.100 -0.136 0.000 0.814 138 P CB 0.485 32.126 31.700 -0.098 0.000 0.787 139 D N -1.009 119.286 120.400 -0.174 0.000 2.898 139 D HA 0.409 5.046 4.640 -0.005 0.000 0.266 139 D C -0.372 175.826 176.300 -0.169 0.000 1.173 139 D CA -0.433 53.479 54.000 -0.147 0.000 1.078 139 D CB 0.708 41.438 40.800 -0.116 0.000 1.326 139 D HN -0.172 nan 8.370 nan 0.000 0.622 140 L N 2.005 123.144 121.223 -0.140 0.000 2.441 140 L HA 0.341 4.678 4.340 -0.005 0.000 0.270 140 L C -2.182 174.588 176.870 -0.167 0.000 0.973 140 L CA -1.173 53.585 54.840 -0.137 0.000 0.842 140 L CB 1.374 43.370 42.059 -0.106 0.000 1.239 140 L HN 0.295 nan 8.230 nan 0.000 0.406 141 P HA 0.240 nan 4.420 nan 0.000 0.272 141 P C 0.196 177.431 177.300 -0.108 0.000 1.230 141 P CA -0.172 62.827 63.100 -0.167 0.000 0.788 141 P CB 1.297 32.811 31.700 -0.310 0.000 0.949 142 G N -0.052 108.708 108.800 -0.066 0.000 2.631 142 G HA2 0.273 4.231 3.960 -0.005 0.000 0.271 142 G HA3 0.273 4.231 3.960 -0.005 0.000 0.271 142 G C 1.094 175.920 174.900 -0.124 0.000 1.302 142 G CA 0.002 44.989 45.100 -0.188 0.000 1.002 142 G HN 0.591 nan 8.290 nan 0.000 0.519 143 A N -0.437 122.218 122.820 -0.275 0.000 2.067 143 A HA -0.049 4.268 4.320 -0.005 0.000 0.219 143 A C 2.023 179.141 177.584 -0.775 0.000 1.158 143 A CA 2.026 53.729 52.037 -0.557 0.000 0.661 143 A CB -0.429 18.069 19.000 -0.836 0.000 0.801 143 A HN 0.732 nan 8.150 nan 0.000 0.452 144 D N -0.627 119.515 120.400 -0.431 0.000 2.144 144 D HA -0.222 4.415 4.640 -0.005 0.000 0.199 144 D C 1.751 178.002 176.300 -0.082 0.000 0.984 144 D CA 1.344 55.232 54.000 -0.187 0.000 0.834 144 D CB -0.723 40.140 40.800 0.104 0.000 0.955 144 D HN 0.486 nan 8.370 nan 0.000 0.465 145 F N 2.055 121.940 119.950 -0.110 0.000 2.146 145 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 145 F C 2.226 177.969 175.800 -0.094 0.000 1.096 145 F CA 1.268 59.221 58.000 -0.077 0.000 1.275 145 F CB 0.058 39.019 39.000 -0.065 0.000 1.008 145 F HN -0.255 nan 8.300 nan 0.000 0.480 146 E N 0.496 120.667 120.200 -0.047 0.000 2.077 146 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 146 E C 2.530 179.015 176.600 -0.192 0.000 0.989 146 E CA 1.594 57.933 56.400 -0.101 0.000 0.800 146 E CB -1.019 28.659 29.700 -0.038 0.000 0.746 146 E HN 0.392 nan 8.360 nan 0.000 0.452 147 V N 1.739 121.543 119.914 -0.183 0.000 2.427 147 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 147 V C 2.477 178.509 176.094 -0.104 0.000 1.051 147 V CA 1.626 63.877 62.300 -0.081 0.000 1.048 147 V CB -0.938 30.919 31.823 0.058 0.000 0.666 147 V HN 0.231 nan 8.190 nan 0.000 0.456 148 A N 0.492 123.206 122.820 -0.176 0.000 1.902 148 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 148 A C 2.324 179.767 177.584 -0.236 0.000 1.181 148 A CA 2.306 54.232 52.037 -0.184 0.000 0.623 148 A CB -0.508 18.356 19.000 -0.227 0.000 0.818 148 A HN 0.588 nan 8.150 nan 0.000 0.443 149 K N -0.081 120.084 120.400 -0.392 0.000 1.978 149 K HA -0.159 4.159 4.320 -0.005 0.000 0.214 149 K C 1.928 178.431 176.600 -0.160 0.000 1.049 149 K CA 1.886 57.974 56.287 -0.333 0.000 0.939 149 K CB -0.521 31.734 32.500 -0.408 0.000 0.721 149 K HN 0.414 nan 8.250 nan 0.000 0.441 150 L N 1.042 122.192 121.223 -0.122 0.000 2.043 150 L HA -0.226 4.111 4.340 -0.005 0.000 0.212 150 L C 2.593 179.439 176.870 -0.039 0.000 1.075 150 L CA 1.258 56.063 54.840 -0.059 0.000 0.752 150 L CB -0.451 41.586 42.059 -0.036 0.000 0.891 150 L HN 0.309 nan 8.230 nan 0.000 0.432 151 L N -0.530 120.669 121.223 -0.040 0.000 2.201 151 L HA -0.042 4.295 4.340 -0.005 0.000 0.212 151 L C 1.449 178.312 176.870 -0.012 0.000 1.105 151 L CA 0.827 55.658 54.840 -0.015 0.000 0.775 151 L CB -0.604 41.452 42.059 -0.005 0.000 0.913 151 L HN 0.564 nan 8.230 nan 0.000 0.440 152 G N 0.326 109.105 108.800 -0.035 0.000 2.165 152 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.226 152 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.226 152 G C 0.100 174.999 174.900 -0.003 0.000 1.035 152 G CA -0.372 44.715 45.100 -0.022 0.000 0.744 152 G HN 0.167 nan 8.290 nan 0.000 0.501 153 L N 0.112 121.325 121.223 -0.017 0.000 2.467 153 L HA 0.343 4.680 4.340 -0.005 0.000 0.270 153 L C 1.407 178.296 176.870 0.031 0.000 1.205 153 L CA -0.898 53.954 54.840 0.021 0.000 0.828 153 L CB 0.412 42.471 42.059 0.001 0.000 1.101 153 L HN 0.415 nan 8.230 nan 0.000 0.479 154 H N 4.696 123.762 119.070 -0.006 0.000 3.038 154 H HA -0.013 4.540 4.556 -0.005 0.000 0.338 154 H C -1.559 173.759 175.328 -0.016 0.000 1.041 154 H CA -0.855 55.191 56.048 -0.004 0.000 1.394 154 H CB 0.728 30.496 29.762 0.010 0.000 1.357 154 H HN 0.284 nan 8.280 nan 0.000 0.600 155 P HA -0.097 nan 4.420 nan 0.000 0.228 155 P C 0.274 177.402 177.300 -0.285 0.000 1.151 155 P CA 0.955 63.820 63.100 -0.392 0.000 0.770 155 P CB 0.444 31.941 31.700 -0.338 0.000 0.786 156 S N -0.472 115.050 115.700 -0.298 0.000 2.614 156 S HA 0.137 4.604 4.470 -0.005 0.000 0.230 156 S C 0.642 175.287 174.600 0.074 0.000 0.952 156 S CA -0.362 57.856 58.200 0.031 0.000 0.949 156 S CB -0.264 63.065 63.200 0.214 0.000 0.786 156 S HN -0.069 nan 8.310 nan 0.000 0.478 157 V N 3.140 123.077 119.914 0.039 0.000 2.508 157 V HA 0.102 4.219 4.120 -0.005 0.000 0.281 157 V C 0.426 176.476 176.094 -0.073 0.000 1.041 157 V CA -0.097 62.202 62.300 -0.002 0.000 1.016 157 V CB 0.662 32.493 31.823 0.014 0.000 0.984 157 V HN 0.283 nan 8.190 nan 0.000 0.478 158 K N 6.488 126.769 120.400 -0.199 0.000 2.310 158 K HA 0.343 4.660 4.320 -0.005 0.000 0.290 158 K C -0.083 176.437 176.600 -0.133 0.000 1.077 158 K CA -0.181 55.968 56.287 -0.230 0.000 0.922 158 K CB 0.589 32.801 32.500 -0.479 0.000 1.057 158 K HN 0.566 nan 8.250 nan 0.000 0.479 159 R N 1.626 122.102 120.500 -0.040 0.000 2.428 159 R HA 0.440 4.777 4.340 -0.005 0.000 0.294 159 R C -0.578 175.738 176.300 0.027 0.000 1.000 159 R CA -0.793 55.315 56.100 0.013 0.000 0.960 159 R CB 1.356 31.685 30.300 0.048 0.000 1.076 159 R HN 0.197 nan 8.270 nan 0.000 0.475 160 V N 1.528 121.459 119.914 0.028 0.000 2.524 160 V HA 0.378 4.495 4.120 -0.005 0.000 0.297 160 V C 0.085 176.150 176.094 -0.048 0.000 1.035 160 V CA -0.940 61.362 62.300 0.004 0.000 0.867 160 V CB 1.978 33.797 31.823 -0.007 0.000 1.004 160 V HN 0.981 nan 8.190 nan 0.000 0.426 161 G N 3.017 111.765 108.800 -0.086 0.000 2.325 161 G HA2 0.541 4.498 3.960 -0.005 0.000 0.298 161 G HA3 0.541 4.498 3.960 -0.005 0.000 0.298 161 G C -0.635 173.801 174.900 -0.773 0.000 1.134 161 G CA -0.363 44.470 45.100 -0.445 0.000 0.876 161 G HN 0.579 nan 8.290 nan 0.000 0.452 162 V N 3.562 122.924 119.914 -0.919 0.000 2.239 162 V HA 0.366 4.483 4.120 -0.005 0.000 0.267 162 V C -0.825 174.895 176.094 -0.623 0.000 1.056 162 V CA -0.582 61.313 62.300 -0.674 0.000 0.830 162 V CB -0.686 30.810 31.823 -0.546 0.000 1.090 162 V HN 0.504 nan 8.190 nan 0.000 0.459 163 F N 0.949 120.990 119.950 0.152 0.000 2.507 163 F HA 0.531 5.056 4.527 -0.003 0.000 0.327 163 F C 1.004 176.943 175.800 0.233 0.000 1.068 163 F CA -1.279 56.818 58.000 0.163 0.000 0.965 163 F CB 1.246 40.316 39.000 0.117 0.000 1.192 163 F HN 0.353 nan 8.300 nan 0.000 0.476 164 Q N 0.128 120.113 119.800 0.307 0.000 2.453 164 Q HA -0.270 4.067 4.340 -0.005 0.000 0.294 164 Q C 0.085 176.122 176.000 0.063 0.000 1.295 164 Q CA 0.593 56.486 55.803 0.150 0.000 0.853 164 Q CB -1.233 27.573 28.738 0.115 0.000 1.193 164 Q HN 0.780 nan 8.270 nan 0.000 0.461 165 H N -1.530 117.477 119.070 -0.106 0.000 2.379 165 H HA 0.397 4.950 4.556 -0.005 0.000 0.308 165 H C 1.292 176.354 175.328 -0.443 0.000 1.047 165 H CA 1.556 57.471 56.048 -0.221 0.000 1.371 165 H CB 0.647 30.185 29.762 -0.373 0.000 1.449 165 H HN 0.530 nan 8.280 nan 0.000 0.564 166 G N -1.627 106.931 108.800 -0.404 0.000 2.325 166 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.285 166 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.285 166 G C 0.471 175.117 174.900 -0.423 0.000 1.303 166 G CA -0.321 44.570 45.100 -0.349 0.000 0.970 166 G HN 0.265 nan 8.290 nan 0.000 0.490 167 C N 0.548 119.730 119.300 -0.196 0.000 2.430 167 C HA 0.104 4.561 4.460 -0.005 0.000 0.288 167 C C 2.374 177.116 174.990 -0.413 0.000 1.448 167 C CA 1.635 60.503 59.018 -0.250 0.000 1.784 167 C CB -2.203 25.522 27.740 -0.024 0.000 1.776 167 C HN 0.582 nan 8.230 nan 0.000 0.547 168 F N 0.900 120.765 119.950 -0.143 0.000 2.743 168 F HA 0.427 4.950 4.527 -0.006 0.000 0.297 168 F C 1.953 177.685 175.800 -0.115 0.000 1.131 168 F CA 0.230 58.148 58.000 -0.135 0.000 1.426 168 F CB -1.100 37.898 39.000 -0.003 0.000 1.116 168 F HN 0.001 nan 8.300 nan 0.000 0.583 169 A N 1.529 124.060 122.820 -0.482 0.000 2.139 169 A HA -0.014 4.303 4.320 -0.005 0.000 0.221 169 A C 2.452 179.966 177.584 -0.117 0.000 1.159 169 A CA 1.494 53.355 52.037 -0.294 0.000 0.662 169 A CB -1.712 17.055 19.000 -0.389 0.000 0.796 169 A HN 0.546 nan 8.150 nan 0.000 0.463 170 G N -0.690 108.033 108.800 -0.128 0.000 2.432 170 G HA2 0.036 3.993 3.960 -0.005 0.000 0.219 170 G HA3 0.036 3.993 3.960 -0.005 0.000 0.219 170 G C 1.384 176.239 174.900 -0.074 0.000 1.135 170 G CA 1.220 46.251 45.100 -0.116 0.000 0.767 170 G HN 0.664 nan 8.290 nan 0.000 0.550 171 G N 0.063 108.838 108.800 -0.041 0.000 2.441 171 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.212 171 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.212 171 G C 1.929 176.831 174.900 0.002 0.000 1.164 171 G CA 1.718 46.801 45.100 -0.028 0.000 0.811 171 G HN 0.512 nan 8.290 nan 0.000 0.535 172 T N -0.460 114.132 114.554 0.063 0.000 2.803 172 T HA -0.123 4.224 4.350 -0.005 0.000 0.269 172 T C 2.252 176.929 174.700 -0.038 0.000 1.052 172 T CA 1.727 63.848 62.100 0.034 0.000 1.136 172 T CB -0.341 68.602 68.868 0.125 0.000 0.864 172 T HN -0.017 nan 8.240 nan 0.000 0.467 173 V N 0.738 120.624 119.914 -0.045 0.000 2.407 173 V HA 0.003 4.120 4.120 -0.005 0.000 0.248 173 V C 2.674 178.734 176.094 -0.056 0.000 1.055 173 V CA 1.693 63.950 62.300 -0.071 0.000 1.049 173 V CB -0.452 31.336 31.823 -0.057 0.000 0.662 173 V HN 0.565 nan 8.190 nan 0.000 0.455 174 L N -0.573 120.639 121.223 -0.019 0.000 2.109 174 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 174 L C 2.646 179.477 176.870 -0.065 0.000 1.086 174 L CA 1.763 56.582 54.840 -0.035 0.000 0.760 174 L CB -0.615 41.433 42.059 -0.018 0.000 0.910 174 L HN 0.270 nan 8.230 nan 0.000 0.437 175 R N 0.439 120.895 120.500 -0.075 0.000 2.096 175 R HA -0.172 4.165 4.340 -0.005 0.000 0.235 175 R C 2.235 178.486 176.300 -0.082 0.000 1.127 175 R CA 1.563 57.605 56.100 -0.098 0.000 0.968 175 R CB -0.115 30.120 30.300 -0.108 0.000 0.861 175 R HN 0.281 nan 8.270 nan 0.000 0.440 176 M N -0.235 119.322 119.600 -0.072 0.000 2.193 176 M HA 0.014 4.491 4.480 -0.005 0.000 0.265 176 M C 2.491 178.750 176.300 -0.068 0.000 1.071 176 M CA 1.440 56.701 55.300 -0.064 0.000 1.140 176 M CB -0.144 32.416 32.600 -0.067 0.000 1.369 176 M HN 0.303 nan 8.290 nan 0.000 0.423 177 A N 0.968 123.742 122.820 -0.077 0.000 1.883 177 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 177 A C 2.171 179.705 177.584 -0.083 0.000 1.186 177 A CA 2.197 54.181 52.037 -0.089 0.000 0.624 177 A CB -0.790 18.154 19.000 -0.095 0.000 0.822 177 A HN 0.471 nan 8.150 nan 0.000 0.444 178 K N -0.630 119.732 120.400 -0.063 0.000 2.044 178 K HA -0.242 4.075 4.320 -0.005 0.000 0.210 178 K C 1.246 177.824 176.600 -0.038 0.000 1.049 178 K CA 1.973 58.238 56.287 -0.037 0.000 0.927 178 K CB -0.275 32.206 32.500 -0.031 0.000 0.713 178 K HN 0.418 nan 8.250 nan 0.000 0.443 179 D N 0.657 121.026 120.400 -0.051 0.000 2.183 179 D HA -0.090 4.547 4.640 -0.005 0.000 0.203 179 D C 2.020 178.279 176.300 -0.069 0.000 0.969 179 D CA 0.671 54.643 54.000 -0.046 0.000 0.842 179 D CB -0.008 40.767 40.800 -0.041 0.000 0.957 179 D HN 0.252 nan 8.370 nan 0.000 0.484 180 L N 0.657 121.819 121.223 -0.102 0.000 2.027 180 L HA -0.120 4.217 4.340 -0.005 0.000 0.206 180 L C 2.487 179.197 176.870 -0.267 0.000 1.074 180 L CA 1.096 55.819 54.840 -0.196 0.000 0.745 180 L CB -0.311 41.611 42.059 -0.229 0.000 0.898 180 L HN -0.016 nan 8.230 nan 0.000 0.433 181 A N 0.058 122.761 122.820 -0.195 0.000 1.873 181 A HA -0.197 4.120 4.320 -0.005 0.000 0.215 181 A C 2.044 179.565 177.584 -0.105 0.000 1.186 181 A CA 1.517 53.458 52.037 -0.160 0.000 0.616 181 A CB -0.427 18.509 19.000 -0.106 0.000 0.823 181 A HN 0.469 nan 8.150 nan 0.000 0.442 182 E N -0.512 119.648 120.200 -0.067 0.000 2.427 182 E HA -0.064 4.283 4.350 -0.005 0.000 0.196 182 E C 1.287 177.854 176.600 -0.056 0.000 1.028 182 E CA 0.586 56.958 56.400 -0.047 0.000 0.864 182 E CB -0.146 29.547 29.700 -0.011 0.000 0.813 182 E HN 0.696 nan 8.360 nan 0.000 0.514 183 N N 0.653 119.314 118.700 -0.064 0.000 2.236 183 N HA 0.011 4.748 4.740 -0.005 0.000 0.196 183 N C -0.512 174.961 175.510 -0.061 0.000 1.114 183 N CA 0.013 53.032 53.050 -0.053 0.000 0.859 183 N CB 0.452 38.919 38.487 -0.034 0.000 0.982 183 N HN 0.011 nan 8.380 nan 0.000 0.493 184 N N 1.414 120.066 118.700 -0.081 0.000 2.617 184 N HA 0.078 4.815 4.740 -0.005 0.000 0.263 184 N C -1.109 174.359 175.510 -0.071 0.000 1.074 184 N CA -0.347 52.660 53.050 -0.072 0.000 0.841 184 N CB 1.916 40.361 38.487 -0.069 0.000 1.221 184 N HN 0.169 nan 8.380 nan 0.000 0.529 185 R N 0.634 121.093 120.500 -0.068 0.000 2.537 185 R HA 0.079 4.416 4.340 -0.005 0.000 0.281 185 R C 1.035 177.314 176.300 -0.035 0.000 0.988 185 R CA 1.493 57.559 56.100 -0.056 0.000 1.077 185 R CB -0.001 30.260 30.300 -0.065 0.000 0.932 185 R HN 0.788 nan 8.270 nan 0.000 0.409 186 G N 2.001 110.788 108.800 -0.022 0.000 2.153 186 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.252 186 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.252 186 G C -0.037 174.871 174.900 0.013 0.000 0.994 186 G CA 0.211 45.313 45.100 0.003 0.000 0.698 186 G HN 0.903 nan 8.290 nan 0.000 0.521 187 A N -0.153 122.655 122.820 -0.021 0.000 2.304 187 A HA 0.849 5.166 4.320 -0.005 0.000 0.301 187 A C 0.469 178.016 177.584 -0.063 0.000 1.132 187 A CA -0.396 51.619 52.037 -0.037 0.000 0.819 187 A CB 0.707 19.624 19.000 -0.139 0.000 1.094 187 A HN 0.308 nan 8.150 nan 0.000 0.492 188 R N 1.785 122.252 120.500 -0.055 0.000 2.435 188 R HA 0.411 4.748 4.340 -0.005 0.000 0.308 188 R C -1.500 174.702 176.300 -0.164 0.000 0.975 188 R CA -0.491 55.517 56.100 -0.154 0.000 0.867 188 R CB 1.398 31.582 30.300 -0.193 0.000 1.171 188 R HN 0.462 nan 8.270 nan 0.000 0.470 189 V N 4.530 124.326 119.914 -0.195 0.000 2.407 189 V HA 0.254 4.371 4.120 -0.005 0.000 0.278 189 V C 0.079 176.061 176.094 -0.186 0.000 1.037 189 V CA -0.862 61.355 62.300 -0.139 0.000 0.900 189 V CB 1.528 33.266 31.823 -0.141 0.000 0.983 189 V HN 0.422 nan 8.190 nan 0.000 0.459 190 L N 7.438 128.580 121.223 -0.135 0.000 2.260 190 L HA 0.518 4.855 4.340 -0.005 0.000 0.289 190 L C -0.277 176.517 176.870 -0.127 0.000 1.057 190 L CA 0.222 54.971 54.840 -0.152 0.000 0.811 190 L CB 1.239 43.239 42.059 -0.099 0.000 1.184 190 L HN 0.446 nan 8.230 nan 0.000 0.429 191 V N 7.372 127.178 119.914 -0.180 0.000 2.357 191 V HA 0.496 4.613 4.120 -0.005 0.000 0.284 191 V C 0.076 176.008 176.094 -0.269 0.000 1.018 191 V CA -0.381 61.791 62.300 -0.212 0.000 0.841 191 V CB 1.202 32.874 31.823 -0.251 0.000 0.991 191 V HN 0.602 nan 8.190 nan 0.000 0.437 192 I N 3.899 124.307 120.570 -0.270 0.000 2.545 192 I HA 0.557 4.724 4.170 -0.005 0.000 0.292 192 I C -0.623 175.182 176.117 -0.519 0.000 1.040 192 I CA -0.311 60.783 61.300 -0.344 0.000 1.068 192 I CB 2.137 39.977 38.000 -0.267 0.000 1.251 192 I HN 0.465 nan 8.210 nan 0.000 0.424 193 C N 3.456 122.516 119.300 -0.400 0.000 2.369 193 C HA 0.695 5.152 4.460 -0.005 0.000 0.322 193 C C 0.147 174.970 174.990 -0.279 0.000 1.258 193 C CA -0.453 58.358 59.018 -0.345 0.000 1.487 193 C CB 1.167 28.857 27.740 -0.084 0.000 2.165 193 C HN 0.782 nan 8.230 nan 0.000 0.483 194 S N 2.696 118.207 115.700 -0.314 0.000 2.614 194 S HA 0.685 5.152 4.470 -0.005 0.000 0.288 194 S C -1.315 173.270 174.600 -0.025 0.000 1.137 194 S CA -0.338 57.796 58.200 -0.110 0.000 0.992 194 S CB 0.634 63.821 63.200 -0.022 0.000 1.026 194 S HN 0.773 nan 8.310 nan 0.000 0.486 195 E N 1.678 121.876 120.200 -0.003 0.000 2.340 195 E HA 0.573 4.920 4.350 -0.005 0.000 0.273 195 E C -0.925 175.680 176.600 0.008 0.000 0.891 195 E CA -0.684 55.712 56.400 -0.007 0.000 0.757 195 E CB 2.008 31.687 29.700 -0.035 0.000 1.231 195 E HN 0.519 nan 8.360 nan 0.000 0.439 196 T N -0.976 113.577 114.554 -0.002 0.000 2.894 196 T HA 0.302 4.649 4.350 -0.005 0.000 0.309 196 T C 0.271 174.988 174.700 0.027 0.000 1.208 196 T CA -0.249 61.867 62.100 0.026 0.000 1.016 196 T CB 1.225 70.085 68.868 -0.013 0.000 1.192 196 T HN 0.468 nan 8.240 nan 0.000 0.491 197 T N 0.733 115.343 114.554 0.094 0.000 3.129 197 T HA 0.314 4.661 4.350 -0.005 0.000 0.251 197 T C 2.070 176.879 174.700 0.182 0.000 1.117 197 T CA 0.623 62.801 62.100 0.130 0.000 1.034 197 T CB -0.227 68.780 68.868 0.232 0.000 0.968 197 T HN 0.683 nan 8.240 nan 0.000 0.526 198 A N 1.102 124.009 122.820 0.145 0.000 1.978 198 A HA 0.018 4.335 4.320 -0.005 0.000 0.220 198 A C 2.413 180.072 177.584 0.125 0.000 1.170 198 A CA 1.563 53.692 52.037 0.153 0.000 0.636 198 A CB -0.952 18.101 19.000 0.088 0.000 0.810 198 A HN 0.488 nan 8.150 nan 0.000 0.448 199 V N -0.041 119.917 119.914 0.075 0.000 3.235 199 V HA -0.038 4.079 4.120 -0.005 0.000 0.259 199 V C 2.204 178.339 176.094 0.070 0.000 1.133 199 V CA 2.353 64.685 62.300 0.053 0.000 1.128 199 V CB -0.172 31.658 31.823 0.011 0.000 0.757 199 V HN 0.814 nan 8.190 nan 0.000 0.469 200 T N -3.475 111.133 114.554 0.090 0.000 2.971 200 T HA 0.212 4.559 4.350 -0.005 0.000 0.252 200 T C 0.456 175.268 174.700 0.186 0.000 1.022 200 T CA -0.216 61.941 62.100 0.094 0.000 0.980 200 T CB -0.271 68.588 68.868 -0.015 0.000 1.044 200 T HN 0.263 nan 8.240 nan 0.000 0.501 201 F N 4.738 124.753 119.950 0.107 0.000 2.538 201 F HA 0.495 5.019 4.527 -0.006 0.000 0.371 201 F C 0.508 176.400 175.800 0.153 0.000 1.087 201 F CA -0.823 57.274 58.000 0.162 0.000 1.250 201 F CB 0.482 39.596 39.000 0.188 0.000 1.110 201 F HN 0.383 nan 8.300 nan 0.000 0.570 202 R N 3.672 123.959 120.500 -0.354 0.000 2.741 202 R HA 0.612 4.949 4.340 -0.005 0.000 0.274 202 R C -0.747 175.403 176.300 -0.249 0.000 1.029 202 R CA -0.907 55.105 56.100 -0.147 0.000 0.880 202 R CB 0.265 30.564 30.300 -0.003 0.000 1.264 202 R HN 0.826 nan 8.270 nan 0.000 0.465 203 G N 0.891 109.646 108.800 -0.075 0.000 2.569 203 G HA2 0.427 4.385 3.960 -0.005 0.000 0.249 203 G HA3 0.427 4.385 3.960 -0.005 0.000 0.249 203 G C -2.180 172.699 174.900 -0.035 0.000 1.216 203 G CA -1.105 43.902 45.100 -0.156 0.000 0.845 203 G HN 0.523 nan 8.290 nan 0.000 0.568 204 P HA 0.316 nan 4.420 nan 0.000 0.279 204 P C -0.757 176.359 177.300 -0.305 0.000 1.252 204 P CA -0.333 62.642 63.100 -0.207 0.000 0.811 204 P CB 1.897 33.345 31.700 -0.419 0.000 1.035 205 S N -0.108 115.407 115.700 -0.307 0.000 2.668 205 S HA 0.158 4.625 4.470 -0.005 0.000 0.277 205 S C 1.045 175.565 174.600 -0.133 0.000 1.170 205 S CA -0.595 57.347 58.200 -0.429 0.000 0.994 205 S CB 0.740 63.254 63.200 -1.143 0.000 1.051 205 S HN 0.496 nan 8.310 nan 0.000 0.484 206 E N 2.276 122.430 120.200 -0.076 0.000 2.118 206 E HA -0.164 4.183 4.350 -0.005 0.000 0.195 206 E C 1.194 177.773 176.600 -0.034 0.000 0.992 206 E CA 1.868 58.260 56.400 -0.013 0.000 0.804 206 E CB -0.769 28.929 29.700 -0.003 0.000 0.741 206 E HN 0.695 nan 8.360 nan 0.000 0.458 207 T N -1.901 112.607 114.554 -0.077 0.000 3.215 207 T HA 0.010 4.357 4.350 -0.005 0.000 0.254 207 T C -0.068 174.370 174.700 -0.436 0.000 1.149 207 T CA 0.253 62.236 62.100 -0.195 0.000 1.042 207 T CB -0.268 68.476 68.868 -0.207 0.000 0.966 207 T HN 0.256 nan 8.240 nan 0.000 0.534 208 H N -0.016 119.025 119.070 -0.049 0.000 2.712 208 H HA 0.441 4.994 4.556 -0.005 0.000 0.226 208 H C 0.935 176.306 175.328 0.073 0.000 1.422 208 H CA -0.534 55.536 56.048 0.037 0.000 1.270 208 H CB 0.021 29.845 29.762 0.103 0.000 1.891 208 H HN 0.102 nan 8.280 nan 0.000 0.518 209 L N 0.224 121.514 121.223 0.111 0.000 2.187 209 L HA -0.187 4.150 4.340 -0.005 0.000 0.213 209 L C 1.842 178.808 176.870 0.161 0.000 1.100 209 L CA 1.378 56.296 54.840 0.131 0.000 0.765 209 L CB -0.156 41.952 42.059 0.081 0.000 0.904 209 L HN 0.541 nan 8.230 nan 0.000 0.437 210 D N -0.906 119.582 120.400 0.146 0.000 2.117 210 D HA -0.156 4.481 4.640 -0.005 0.000 0.198 210 D C 2.029 178.489 176.300 0.267 0.000 0.982 210 D CA 1.346 55.434 54.000 0.146 0.000 0.828 210 D CB -0.482 40.352 40.800 0.056 0.000 0.967 210 D HN 0.105 nan 8.370 nan 0.000 0.464 211 S N 0.027 115.919 115.700 0.320 0.000 2.399 211 S HA -0.077 4.390 4.470 -0.005 0.000 0.231 211 S C 1.728 176.557 174.600 0.382 0.000 1.022 211 S CA 0.372 58.835 58.200 0.439 0.000 0.983 211 S CB -0.335 63.118 63.200 0.423 0.000 0.803 211 S HN 0.171 nan 8.310 nan 0.000 0.480 212 L N 1.524 122.941 121.223 0.323 0.000 2.201 212 L HA 0.032 4.369 4.340 -0.005 0.000 0.212 212 L C 2.067 179.126 176.870 0.315 0.000 1.105 212 L CA 1.200 56.253 54.840 0.354 0.000 0.775 212 L CB -0.560 41.722 42.059 0.372 0.000 0.913 212 L HN 0.107 nan 8.230 nan 0.000 0.440 213 V N -0.401 119.655 119.914 0.235 0.000 2.358 213 V HA -0.194 3.923 4.120 -0.005 0.000 0.246 213 V C 2.537 178.641 176.094 0.016 0.000 1.047 213 V CA 1.787 64.158 62.300 0.118 0.000 1.035 213 V CB -1.356 30.555 31.823 0.147 0.000 0.658 213 V HN 0.593 nan 8.190 nan 0.000 0.452 214 G N -0.953 107.909 108.800 0.104 0.000 2.448 214 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.219 214 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.219 214 G C 1.401 176.234 174.900 -0.111 0.000 1.127 214 G CA 0.356 45.281 45.100 -0.291 0.000 0.766 214 G HN 0.480 nan 8.290 nan 0.000 0.552 215 Q N 0.244 120.094 119.800 0.082 0.000 2.364 215 Q HA 0.111 4.448 4.340 -0.005 0.000 0.207 215 Q C 2.459 178.538 176.000 0.132 0.000 0.970 215 Q CA 1.082 56.946 55.803 0.100 0.000 0.888 215 Q CB -0.134 28.596 28.738 -0.015 0.000 0.951 215 Q HN 0.522 nan 8.270 nan 0.000 0.469 216 A N -0.534 122.282 122.820 -0.007 0.000 2.197 216 A HA 0.186 4.503 4.320 -0.005 0.000 0.210 216 A C 1.820 179.268 177.584 -0.227 0.000 1.180 216 A CA 0.077 52.008 52.037 -0.177 0.000 0.846 216 A CB 0.186 18.919 19.000 -0.445 0.000 0.884 216 A HN 0.251 nan 8.150 nan 0.000 0.487 217 L N -2.006 119.044 121.223 -0.287 0.000 2.500 217 L HA 0.320 4.657 4.340 -0.005 0.000 0.219 217 L C -0.180 176.527 176.870 -0.271 0.000 1.057 217 L CA -0.213 54.427 54.840 -0.332 0.000 0.854 217 L CB -0.187 41.600 42.059 -0.453 0.000 1.078 217 L HN 0.154 nan 8.230 nan 0.000 0.480 218 F N 1.607 121.491 119.950 -0.111 0.000 2.504 218 F HA 0.479 5.004 4.527 -0.004 0.000 0.369 218 F C 0.994 176.757 175.800 -0.062 0.000 1.082 218 F CA -0.699 57.245 58.000 -0.093 0.000 1.216 218 F CB 0.418 39.342 39.000 -0.125 0.000 1.108 218 F HN -0.171 nan 8.300 nan 0.000 0.554 219 G N 2.050 110.958 108.800 0.180 0.000 2.658 219 G HA2 0.516 4.473 3.960 -0.005 0.000 0.292 219 G HA3 0.516 4.473 3.960 -0.005 0.000 0.292 219 G C -1.665 173.297 174.900 0.104 0.000 1.320 219 G CA -0.849 44.314 45.100 0.105 0.000 0.933 219 G HN 0.358 nan 8.290 nan 0.000 0.476 220 D N -0.819 119.656 120.400 0.126 0.000 2.225 220 D HA 0.662 5.299 4.640 -0.005 0.000 0.249 220 D C 0.522 176.871 176.300 0.083 0.000 1.052 220 D CA 0.536 54.604 54.000 0.113 0.000 0.909 220 D CB 1.735 42.633 40.800 0.163 0.000 1.186 220 D HN 0.762 nan 8.370 nan 0.000 0.431 221 G N -0.943 107.876 108.800 0.032 0.000 2.387 221 G HA2 0.632 4.589 3.960 -0.005 0.000 0.294 221 G HA3 0.632 4.589 3.960 -0.005 0.000 0.294 221 G C -1.955 172.994 174.900 0.082 0.000 1.509 221 G CA -0.435 44.673 45.100 0.013 0.000 0.806 221 G HN 0.576 nan 8.290 nan 0.000 0.546 222 A N -0.139 122.802 122.820 0.201 0.000 2.455 222 A HA 0.958 5.275 4.320 -0.005 0.000 0.300 222 A C -0.093 177.584 177.584 0.155 0.000 1.040 222 A CA 0.191 52.307 52.037 0.132 0.000 0.697 222 A CB 1.687 20.716 19.000 0.049 0.000 1.265 222 A HN 2.251 nan 8.150 nan 0.000 0.407 223 S N 0.554 116.289 115.700 0.058 0.000 2.568 223 S HA 0.931 5.398 4.470 -0.005 0.000 0.293 223 S C -0.464 174.034 174.600 -0.170 0.000 1.089 223 S CA -0.133 58.018 58.200 -0.082 0.000 0.945 223 S CB 1.972 65.196 63.200 0.041 0.000 1.077 223 S HN 2.306 nan 8.310 nan 0.000 0.485 224 A N 1.989 124.687 122.820 -0.204 0.000 2.408 224 A HA 0.752 5.069 4.320 -0.005 0.000 0.295 224 A C -1.114 176.344 177.584 -0.210 0.000 1.040 224 A CA -0.761 51.155 52.037 -0.202 0.000 0.707 224 A CB 0.843 19.762 19.000 -0.136 0.000 1.235 224 A HN 0.860 nan 8.150 nan 0.000 0.418 225 L N 2.499 123.576 121.223 -0.244 0.000 2.341 225 L HA 0.646 4.983 4.340 -0.005 0.000 0.267 225 L C -0.803 175.928 176.870 -0.232 0.000 1.009 225 L CA -0.922 53.788 54.840 -0.217 0.000 0.819 225 L CB 1.956 43.870 42.059 -0.242 0.000 1.323 225 L HN 0.482 nan 8.230 nan 0.000 0.425 226 I N 2.671 123.088 120.570 -0.256 0.000 2.411 226 I HA 0.379 4.546 4.170 -0.005 0.000 0.284 226 I C -0.344 175.578 176.117 -0.326 0.000 1.012 226 I CA -0.369 60.687 61.300 -0.407 0.000 1.119 226 I CB 1.786 39.359 38.000 -0.711 0.000 1.261 226 I HN 0.187 nan 8.210 nan 0.000 0.448 227 V N 5.035 124.785 119.914 -0.273 0.000 2.581 227 V HA 0.966 5.083 4.120 -0.005 0.000 0.303 227 V C 0.395 176.384 176.094 -0.175 0.000 1.041 227 V CA -0.449 61.743 62.300 -0.180 0.000 0.907 227 V CB 1.973 33.716 31.823 -0.134 0.000 0.994 227 V HN 0.935 nan 8.190 nan 0.000 0.442 228 G N 1.825 110.562 108.800 -0.105 0.000 2.702 228 G HA2 0.691 4.648 3.960 -0.005 0.000 0.296 228 G HA3 0.691 4.648 3.960 -0.005 0.000 0.296 228 G C -1.237 173.650 174.900 -0.022 0.000 1.463 228 G CA -0.038 45.017 45.100 -0.075 0.000 0.890 228 G HN 1.038 nan 8.290 nan 0.000 0.534 229 A N 0.881 123.689 122.820 -0.020 0.000 2.303 229 A HA 0.756 5.073 4.320 -0.005 0.000 0.317 229 A C -0.003 177.582 177.584 0.001 0.000 1.149 229 A CA 0.008 52.045 52.037 0.000 0.000 0.822 229 A CB 0.448 19.438 19.000 -0.016 0.000 1.131 229 A HN 1.297 nan 8.150 nan 0.000 0.493 230 D N 0.030 120.434 120.400 0.007 0.000 2.778 230 D HA -0.094 4.543 4.640 -0.005 0.000 0.246 230 D C -2.265 174.050 176.300 0.024 0.000 1.107 230 D CA 1.017 55.020 54.000 0.006 0.000 0.732 230 D CB -1.807 38.988 40.800 -0.008 0.000 1.055 230 D HN 0.512 nan 8.370 nan 0.000 0.429 231 P HA 0.081 nan 4.420 nan 0.000 0.267 231 P C 0.771 178.097 177.300 0.043 0.000 1.200 231 P CA -0.252 62.882 63.100 0.057 0.000 0.772 231 P CB 0.762 32.496 31.700 0.057 0.000 0.855 232 I N 4.224 124.826 120.570 0.052 0.000 2.598 232 I HA 0.047 4.214 4.170 -0.005 0.000 0.284 232 I C -1.869 174.256 176.117 0.013 0.000 1.140 232 I CA -1.814 59.501 61.300 0.025 0.000 1.420 232 I CB -0.098 37.911 38.000 0.015 0.000 1.387 232 I HN 0.147 nan 8.210 nan 0.000 0.553 233 P HA -0.008 nan 4.420 nan 0.000 0.267 233 P C 0.017 177.311 177.300 -0.010 0.000 1.205 233 P CA 0.089 63.188 63.100 -0.003 0.000 0.765 233 P CB 0.560 32.257 31.700 -0.005 0.000 0.828 234 Q N 0.351 120.145 119.800 -0.012 0.000 2.282 234 Q HA -0.263 4.074 4.340 -0.005 0.000 0.182 234 Q C -0.491 175.494 176.000 -0.025 0.000 0.609 234 Q CA 1.874 57.666 55.803 -0.018 0.000 1.397 234 Q CB -2.484 26.241 28.738 -0.021 0.000 1.458 234 Q HN 0.205 nan 8.270 nan 0.000 0.852 235 V N -0.110 119.790 119.914 -0.023 0.000 2.784 235 V HA 0.164 4.281 4.120 -0.005 0.000 0.231 235 V C 0.797 176.878 176.094 -0.022 0.000 1.128 235 V CA 1.216 63.493 62.300 -0.040 0.000 1.178 235 V CB 0.220 32.011 31.823 -0.053 0.000 0.943 235 V HN 0.349 nan 8.190 nan 0.000 0.500 236 E N 1.542 121.754 120.200 0.021 0.000 2.200 236 E HA 0.288 4.635 4.350 -0.005 0.000 0.283 236 E C -0.420 176.220 176.600 0.066 0.000 1.015 236 E CA -0.180 56.273 56.400 0.090 0.000 0.819 236 E CB 1.271 31.079 29.700 0.180 0.000 1.081 236 E HN 0.200 nan 8.360 nan 0.000 0.397 237 K N 2.486 122.926 120.400 0.067 0.000 2.293 237 K HA 0.448 4.765 4.320 -0.005 0.000 0.267 237 K C -1.032 175.580 176.600 0.020 0.000 1.010 237 K CA -0.479 55.823 56.287 0.025 0.000 0.875 237 K CB 1.061 33.561 32.500 0.001 0.000 1.106 237 K HN 0.525 nan 8.250 nan 0.000 0.450 238 A N 2.888 125.707 122.820 -0.001 0.000 2.327 238 A HA 0.279 4.596 4.320 -0.005 0.000 0.283 238 A C 0.765 178.292 177.584 -0.096 0.000 1.127 238 A CA -0.679 51.348 52.037 -0.016 0.000 0.810 238 A CB 0.114 19.118 19.000 0.006 0.000 1.066 238 A HN 1.038 nan 8.150 nan 0.000 0.492 239 C N -1.050 118.159 119.300 -0.153 0.000 3.580 239 C HA 0.760 5.217 4.460 -0.005 0.000 0.337 239 C C -0.167 174.325 174.990 -0.830 0.000 1.412 239 C CA -0.634 58.117 59.018 -0.446 0.000 1.797 239 C CB -1.642 25.840 27.740 -0.431 0.000 2.470 239 C HN 0.532 nan 8.230 nan 0.000 0.691 240 F N 0.702 120.654 119.950 0.003 0.000 2.678 240 F HA 0.534 5.058 4.527 -0.005 0.000 0.308 240 F C -0.665 175.144 175.800 0.014 0.000 1.118 240 F CA -0.580 57.434 58.000 0.023 0.000 0.959 240 F CB 1.185 40.209 39.000 0.041 0.000 1.305 240 F HN -0.027 nan 8.300 nan 0.000 0.443 241 E N 2.317 122.645 120.200 0.214 0.000 2.224 241 E HA 0.528 4.875 4.350 -0.005 0.000 0.265 241 E C -1.155 175.448 176.600 0.005 0.000 0.878 241 E CA -0.647 55.809 56.400 0.093 0.000 0.759 241 E CB 2.606 32.340 29.700 0.058 0.000 1.164 241 E HN 0.415 nan 8.360 nan 0.000 0.414 242 I N 3.996 124.558 120.570 -0.014 0.000 2.308 242 I HA 0.027 4.194 4.170 -0.005 0.000 0.293 242 I C 1.060 177.065 176.117 -0.186 0.000 1.078 242 I CA -0.139 61.117 61.300 -0.073 0.000 1.292 242 I CB 0.629 38.609 38.000 -0.034 0.000 1.423 242 I HN 0.439 nan 8.210 nan 0.000 0.493 243 V N 5.759 125.494 119.914 -0.298 0.000 2.426 243 V HA 0.022 4.139 4.120 -0.005 0.000 0.242 243 V C 0.171 176.237 176.094 -0.046 0.000 1.036 243 V CA 0.693 62.694 62.300 -0.498 0.000 1.044 243 V CB -0.247 31.290 31.823 -0.476 0.000 0.688 243 V HN 0.808 nan 8.190 nan 0.000 0.462 244 W N -1.427 119.769 121.300 -0.173 0.000 3.363 244 W HA 0.583 5.240 4.660 -0.004 0.000 0.306 244 W C -0.903 175.533 176.519 -0.138 0.000 1.253 244 W CA -0.172 57.116 57.345 -0.094 0.000 1.195 244 W CB 1.747 31.185 29.460 -0.036 0.000 1.366 244 W HN -0.151 nan 8.180 nan 0.000 0.551 245 T N 2.600 116.734 114.554 -0.699 0.000 2.900 245 T HA 0.851 5.198 4.350 -0.005 0.000 0.303 245 T C -1.577 172.454 174.700 -1.115 0.000 1.142 245 T CA -0.122 61.590 62.100 -0.645 0.000 1.007 245 T CB 1.193 69.846 68.868 -0.358 0.000 1.156 245 T HN 1.107 nan 8.240 nan 0.000 0.490 246 A N 2.602 125.026 122.820 -0.660 0.000 2.594 246 A HA 0.802 5.119 4.320 -0.005 0.000 0.295 246 A C -1.397 176.065 177.584 -0.204 0.000 1.071 246 A CA -0.628 51.111 52.037 -0.498 0.000 0.685 246 A CB 2.078 20.846 19.000 -0.388 0.000 1.285 246 A HN 0.740 nan 8.150 nan 0.000 0.405 247 Q N 0.333 120.040 119.800 -0.155 0.000 2.372 247 Q HA 0.744 5.081 4.340 -0.005 0.000 0.273 247 Q C -1.042 174.906 176.000 -0.086 0.000 1.078 247 Q CA -0.284 55.449 55.803 -0.117 0.000 0.806 247 Q CB 2.391 31.044 28.738 -0.142 0.000 1.332 247 Q HN 1.166 nan 8.270 nan 0.000 0.435 248 T N -1.592 112.913 114.554 -0.081 0.000 2.821 248 T HA 0.573 4.920 4.350 -0.005 0.000 0.306 248 T C -1.160 173.495 174.700 -0.074 0.000 1.313 248 T CA -0.608 61.459 62.100 -0.055 0.000 1.012 248 T CB 1.278 70.143 68.868 -0.004 0.000 1.298 248 T HN 0.262 nan 8.240 nan 0.000 0.502 249 V N 2.121 122.002 119.914 -0.054 0.000 2.357 249 V HA 0.437 4.554 4.120 -0.005 0.000 0.284 249 V C 0.422 176.499 176.094 -0.030 0.000 1.018 249 V CA -0.852 61.418 62.300 -0.050 0.000 0.841 249 V CB 1.392 33.189 31.823 -0.044 0.000 0.991 249 V HN 0.922 nan 8.190 nan 0.000 0.437 250 V N 8.382 128.278 119.914 -0.030 0.000 2.673 250 V HA 0.094 4.211 4.120 -0.005 0.000 0.303 250 V C -1.890 174.191 176.094 -0.022 0.000 1.046 250 V CA -0.703 61.580 62.300 -0.029 0.000 1.126 250 V CB 0.914 32.711 31.823 -0.042 0.000 0.934 250 V HN 0.757 nan 8.190 nan 0.000 0.487 251 P HA 0.159 nan 4.420 nan 0.000 0.271 251 P C -0.019 177.272 177.300 -0.015 0.000 1.218 251 P CA -0.194 62.898 63.100 -0.013 0.000 0.780 251 P CB 0.217 31.912 31.700 -0.009 0.000 0.901 252 N N 0.355 119.048 118.700 -0.012 0.000 2.705 252 N HA -0.157 4.580 4.740 -0.005 0.000 0.255 252 N C -0.055 175.446 175.510 -0.014 0.000 1.008 252 N CA 1.353 54.396 53.050 -0.011 0.000 0.742 252 N CB -1.507 36.973 38.487 -0.011 0.000 0.906 252 N HN 0.569 nan 8.380 nan 0.000 0.541 253 S N -2.603 113.089 115.700 -0.013 0.000 2.847 253 S HA 0.077 4.544 4.470 -0.005 0.000 0.254 253 S C 0.172 174.769 174.600 -0.005 0.000 1.039 253 S CA -0.537 57.655 58.200 -0.013 0.000 1.113 253 S CB 1.033 64.222 63.200 -0.017 0.000 1.092 253 S HN 0.212 nan 8.310 nan 0.000 0.620 254 E N 1.588 121.786 120.200 -0.003 0.000 2.493 254 E HA 0.279 4.626 4.350 -0.005 0.000 0.255 254 E C 1.185 177.786 176.600 0.001 0.000 0.999 254 E CA 1.435 57.836 56.400 0.002 0.000 0.934 254 E CB 0.306 30.007 29.700 0.001 0.000 0.940 254 E HN 0.753 nan 8.360 nan 0.000 0.473 255 G N 3.301 112.105 108.800 0.006 0.000 2.195 255 G HA2 -0.397 3.560 3.960 -0.005 0.000 0.246 255 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.246 255 G C 1.078 175.973 174.900 -0.009 0.000 0.984 255 G CA 0.683 45.783 45.100 0.000 0.000 0.633 255 G HN 0.698 nan 8.290 nan 0.000 0.525 256 A N -0.239 122.578 122.820 -0.004 0.000 1.884 256 A HA 0.295 4.612 4.320 -0.005 0.000 0.219 256 A C 1.220 178.796 177.584 -0.014 0.000 1.197 256 A CA 1.777 53.809 52.037 -0.009 0.000 0.637 256 A CB -0.188 18.812 19.000 -0.000 0.000 0.827 256 A HN 1.072 nan 8.150 nan 0.000 0.450 257 I N -1.712 118.869 120.570 0.018 0.000 2.478 257 I HA 0.605 4.772 4.170 -0.005 0.000 0.287 257 I C 0.165 176.310 176.117 0.047 0.000 1.042 257 I CA -0.315 61.002 61.300 0.029 0.000 1.067 257 I CB 2.046 40.132 38.000 0.143 0.000 1.233 257 I HN 0.284 nan 8.210 nan 0.000 0.431 258 G N 3.212 112.010 108.800 -0.003 0.000 2.687 258 G HA2 0.841 4.798 3.960 -0.005 0.000 0.291 258 G HA3 0.841 4.798 3.960 -0.005 0.000 0.291 258 G C -1.405 173.529 174.900 0.056 0.000 1.420 258 G CA -0.791 44.333 45.100 0.038 0.000 0.796 258 G HN 0.835 nan 8.290 nan 0.000 0.485 259 G N -0.781 108.065 108.800 0.078 0.000 2.698 259 G HA2 0.632 4.590 3.960 -0.005 0.000 0.293 259 G HA3 0.632 4.590 3.960 -0.005 0.000 0.293 259 G C -1.748 173.192 174.900 0.066 0.000 1.437 259 G CA -0.697 44.465 45.100 0.104 0.000 0.852 259 G HN 0.515 nan 8.290 nan 0.000 0.499 260 K N 0.475 120.911 120.400 0.059 0.000 2.507 260 K HA 0.499 4.816 4.320 -0.005 0.000 0.251 260 K C -1.006 175.610 176.600 0.026 0.000 0.943 260 K CA -0.776 55.532 56.287 0.035 0.000 0.794 260 K CB 3.101 35.615 32.500 0.025 0.000 1.188 260 K HN 0.256 nan 8.250 nan 0.000 0.428 261 V N 5.201 125.126 119.914 0.018 0.000 2.372 261 V HA 0.284 4.401 4.120 -0.005 0.000 0.261 261 V C 0.193 176.286 176.094 -0.002 0.000 1.055 261 V CA -0.198 62.107 62.300 0.008 0.000 0.930 261 V CB 0.212 32.038 31.823 0.004 0.000 1.031 261 V HN 0.611 nan 8.190 nan 0.000 0.479 262 R N 2.887 123.382 120.500 -0.009 0.000 3.018 262 R HA 0.450 4.787 4.340 -0.005 0.000 0.243 262 R C 1.009 177.296 176.300 -0.022 0.000 1.315 262 R CA -0.852 55.238 56.100 -0.017 0.000 1.039 262 R CB 0.845 31.130 30.300 -0.025 0.000 1.315 262 R HN 0.575 nan 8.270 nan 0.000 0.492 263 E N 0.601 120.786 120.200 -0.025 0.000 2.267 263 E HA -0.115 4.232 4.350 -0.005 0.000 0.197 263 E C 1.220 177.801 176.600 -0.032 0.000 0.998 263 E CA 1.377 57.763 56.400 -0.024 0.000 0.830 263 E CB 0.076 29.763 29.700 -0.022 0.000 0.751 263 E HN 0.324 nan 8.360 nan 0.000 0.491 264 V N -2.792 117.092 119.914 -0.050 0.000 3.421 264 V HA 0.436 4.553 4.120 -0.005 0.000 0.316 264 V C 0.712 176.778 176.094 -0.048 0.000 1.347 264 V CA 0.076 62.336 62.300 -0.066 0.000 1.183 264 V CB -0.614 31.129 31.823 -0.134 0.000 1.092 264 V HN 0.251 nan 8.190 nan 0.000 0.433 265 G N 0.704 109.489 108.800 -0.024 0.000 2.587 265 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.212 265 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.212 265 G C -0.919 173.979 174.900 -0.004 0.000 1.327 265 G CA -0.220 44.878 45.100 -0.004 0.000 0.898 265 G HN 0.848 nan 8.290 nan 0.000 0.551 266 L N 1.586 122.818 121.223 0.015 0.000 2.290 266 L HA 0.688 5.025 4.340 -0.005 0.000 0.284 266 L C 1.267 178.169 176.870 0.052 0.000 1.078 266 L CA 0.496 55.354 54.840 0.029 0.000 0.815 266 L CB 0.852 42.929 42.059 0.030 0.000 1.162 266 L HN 1.295 nan 8.230 nan 0.000 0.435 267 T N 2.179 116.768 114.554 0.059 0.000 2.799 267 T HA 0.457 4.804 4.350 -0.005 0.000 0.286 267 T C -0.421 174.401 174.700 0.203 0.000 0.973 267 T CA -0.479 61.676 62.100 0.091 0.000 1.035 267 T CB 0.649 69.534 68.868 0.028 0.000 0.932 267 T HN 0.388 nan 8.240 nan 0.000 0.469 268 F N 4.315 124.320 119.950 0.092 0.000 2.404 268 F HA 0.419 4.942 4.527 -0.006 0.000 0.354 268 F C -0.259 175.636 175.800 0.157 0.000 1.122 268 F CA -1.018 57.069 58.000 0.144 0.000 1.080 268 F CB 1.321 40.459 39.000 0.230 0.000 1.131 268 F HN 0.625 nan 8.300 nan 0.000 0.471 269 Q N 8.177 127.720 119.800 -0.428 0.000 2.330 269 Q HA 0.498 4.835 4.340 -0.005 0.000 0.269 269 Q C -1.689 173.936 176.000 -0.624 0.000 1.022 269 Q CA -0.827 54.745 55.803 -0.386 0.000 0.796 269 Q CB 2.813 31.474 28.738 -0.128 0.000 1.271 269 Q HN 0.918 nan 8.270 nan 0.000 0.450 270 L N 1.829 122.739 121.223 -0.522 0.000 2.476 270 L HA 0.493 4.830 4.340 -0.005 0.000 0.269 270 L C -1.097 175.696 176.870 -0.128 0.000 0.965 270 L CA -0.569 54.063 54.840 -0.347 0.000 0.845 270 L CB 1.973 43.805 42.059 -0.379 0.000 1.259 270 L HN 0.531 nan 8.230 nan 0.000 0.403 271 K N 2.571 122.927 120.400 -0.074 0.000 2.185 271 K HA 0.303 4.620 4.320 -0.005 0.000 0.271 271 K C 1.033 177.620 176.600 -0.021 0.000 1.013 271 K CA 0.213 56.477 56.287 -0.038 0.000 0.943 271 K CB 1.378 33.860 32.500 -0.030 0.000 0.998 271 K HN 0.817 nan 8.250 nan 0.000 0.468 272 G N 1.053 109.844 108.800 -0.015 0.000 2.625 272 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.214 272 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.214 272 G C 1.194 176.083 174.900 -0.018 0.000 1.132 272 G CA 0.812 45.905 45.100 -0.011 0.000 0.782 272 G HN 0.648 nan 8.290 nan 0.000 0.538 273 A N 0.088 122.895 122.820 -0.022 0.000 2.067 273 A HA 0.227 4.544 4.320 -0.005 0.000 0.217 273 A C 2.476 180.036 177.584 -0.040 0.000 1.156 273 A CA 1.105 53.124 52.037 -0.029 0.000 0.683 273 A CB -0.261 18.723 19.000 -0.027 0.000 0.808 273 A HN 0.190 nan 8.150 nan 0.000 0.455 274 V N 0.887 120.780 119.914 -0.035 0.000 2.236 274 V HA -0.298 3.819 4.120 -0.005 0.000 0.255 274 V C 0.100 176.138 176.094 -0.093 0.000 1.068 274 V CA 2.992 65.263 62.300 -0.049 0.000 1.044 274 V CB -1.780 30.037 31.823 -0.010 0.000 0.653 274 V HN 0.392 nan 8.190 nan 0.000 0.448 275 P HA -0.188 nan 4.420 nan 0.000 0.213 275 P C 1.392 178.626 177.300 -0.109 0.000 1.170 275 P CA 2.099 65.139 63.100 -0.101 0.000 0.902 275 P CB -0.101 31.561 31.700 -0.063 0.000 0.789 276 D N -0.486 119.867 120.400 -0.078 0.000 2.127 276 D HA -0.200 4.437 4.640 -0.005 0.000 0.190 276 D C 1.834 178.082 176.300 -0.087 0.000 1.000 276 D CA 1.471 55.430 54.000 -0.069 0.000 0.839 276 D CB -0.889 39.881 40.800 -0.049 0.000 0.955 276 D HN -0.010 nan 8.370 nan 0.000 0.446 277 L N 0.012 121.183 121.223 -0.088 0.000 2.081 277 L HA -0.183 4.154 4.340 -0.005 0.000 0.212 277 L C 2.620 179.403 176.870 -0.144 0.000 1.080 277 L CA 0.859 55.642 54.840 -0.094 0.000 0.754 277 L CB -0.461 41.551 42.059 -0.078 0.000 0.893 277 L HN 0.315 nan 8.230 nan 0.000 0.433 278 I N -1.226 119.213 120.570 -0.218 0.000 2.333 278 I HA -0.186 3.981 4.170 -0.005 0.000 0.246 278 I C 2.558 178.515 176.117 -0.267 0.000 1.106 278 I CA 0.865 61.954 61.300 -0.352 0.000 1.411 278 I CB -0.217 37.399 38.000 -0.640 0.000 1.082 278 I HN 0.159 nan 8.210 nan 0.000 0.420 279 S N 1.359 116.941 115.700 -0.195 0.000 2.370 279 S HA -0.153 4.314 4.470 -0.005 0.000 0.226 279 S C 2.052 176.602 174.600 -0.084 0.000 1.033 279 S CA 1.396 59.520 58.200 -0.128 0.000 1.011 279 S CB -0.369 62.776 63.200 -0.091 0.000 0.852 279 S HN 0.531 nan 8.310 nan 0.000 0.457 280 A N 1.200 123.975 122.820 -0.076 0.000 2.235 280 A HA 0.105 4.422 4.320 -0.005 0.000 0.208 280 A C 1.359 178.921 177.584 -0.037 0.000 1.172 280 A CA 0.493 52.503 52.037 -0.044 0.000 0.786 280 A CB -0.152 18.825 19.000 -0.039 0.000 0.804 280 A HN 0.495 nan 8.150 nan 0.000 0.479 281 N N -1.792 116.871 118.700 -0.061 0.000 2.011 281 N HA 0.034 4.771 4.740 -0.005 0.000 0.228 281 N C 0.973 176.452 175.510 -0.051 0.000 1.378 281 N CA 0.045 53.069 53.050 -0.044 0.000 0.852 281 N CB 0.230 38.685 38.487 -0.053 0.000 1.111 281 N HN 0.349 nan 8.380 nan 0.000 0.497 282 I N 2.591 123.102 120.570 -0.098 0.000 2.361 282 I HA -0.177 3.990 4.170 -0.005 0.000 0.251 282 I C 2.334 178.427 176.117 -0.040 0.000 1.133 282 I CA 1.564 62.780 61.300 -0.139 0.000 1.413 282 I CB 0.077 37.965 38.000 -0.188 0.000 1.073 282 I HN 0.126 nan 8.210 nan 0.000 0.424 283 E N 0.026 120.232 120.200 0.011 0.000 2.072 283 E HA -0.265 4.082 4.350 -0.005 0.000 0.191 283 E C 2.062 178.721 176.600 0.099 0.000 0.985 283 E CA 1.472 57.917 56.400 0.074 0.000 0.801 283 E CB -0.202 29.600 29.700 0.169 0.000 0.750 283 E HN 0.537 nan 8.360 nan 0.000 0.452 284 N N -0.458 118.292 118.700 0.084 0.000 2.061 284 N HA -0.210 4.527 4.740 -0.005 0.000 0.193 284 N C 1.627 177.196 175.510 0.097 0.000 1.030 284 N CA 1.966 55.071 53.050 0.091 0.000 0.856 284 N CB -0.233 38.292 38.487 0.063 0.000 1.023 284 N HN 0.252 nan 8.380 nan 0.000 0.424 285 C N -0.009 119.350 119.300 0.099 0.000 2.398 285 C HA -0.134 4.323 4.460 -0.005 0.000 0.276 285 C C 2.663 177.737 174.990 0.140 0.000 1.222 285 C CA 0.599 59.713 59.018 0.161 0.000 1.746 285 C CB -0.978 26.909 27.740 0.244 0.000 2.039 285 C HN 0.522 nan 8.230 nan 0.000 0.470 286 M N 1.268 120.907 119.600 0.065 0.000 2.065 286 M HA -0.112 4.365 4.480 -0.005 0.000 0.259 286 M C 2.464 178.802 176.300 0.064 0.000 1.069 286 M CA 1.918 57.147 55.300 -0.118 0.000 1.110 286 M CB -1.722 30.338 32.600 -0.899 0.000 1.328 286 M HN 0.512 nan 8.290 nan 0.000 0.405 287 V N -1.391 118.641 119.914 0.197 0.000 2.490 287 V HA -0.201 3.916 4.120 -0.005 0.000 0.250 287 V C 2.019 178.161 176.094 0.080 0.000 1.061 287 V CA 2.214 64.682 62.300 0.281 0.000 1.064 287 V CB -1.244 30.736 31.823 0.262 0.000 0.670 287 V HN 0.551 nan 8.190 nan 0.000 0.461 288 E N 1.030 121.247 120.200 0.027 0.000 2.150 288 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 288 E C 2.052 178.448 176.600 -0.340 0.000 0.985 288 E CA 1.347 57.717 56.400 -0.050 0.000 0.814 288 E CB -0.226 29.519 29.700 0.076 0.000 0.752 288 E HN 0.727 nan 8.360 nan 0.000 0.466 289 A N -0.457 122.111 122.820 -0.421 0.000 1.956 289 A HA 0.086 4.403 4.320 -0.005 0.000 0.212 289 A C 1.491 178.477 177.584 -0.996 0.000 1.188 289 A CA 0.340 51.758 52.037 -1.032 0.000 0.675 289 A CB -0.192 18.403 19.000 -0.675 0.000 0.845 289 A HN 0.295 nan 8.150 nan 0.000 0.455 290 F N 0.374 120.223 119.950 -0.169 0.000 2.678 290 F HA 0.033 4.557 4.527 -0.005 0.000 0.291 290 F C 2.672 178.479 175.800 0.013 0.000 1.123 290 F CA 0.800 58.828 58.000 0.047 0.000 1.395 290 F CB -0.067 39.075 39.000 0.235 0.000 1.121 290 F HN 0.278 nan 8.300 nan 0.000 0.592 291 S N 0.827 116.588 115.700 0.102 0.000 2.402 291 S HA -0.317 4.150 4.470 -0.005 0.000 0.233 291 S C 1.916 176.456 174.600 -0.100 0.000 1.030 291 S CA 1.528 59.754 58.200 0.042 0.000 1.003 291 S CB -1.016 62.196 63.200 0.021 0.000 0.813 291 S HN 0.684 nan 8.310 nan 0.000 0.477 292 Q N -0.309 119.286 119.800 -0.342 0.000 2.364 292 Q HA -0.027 4.310 4.340 -0.005 0.000 0.209 292 Q C 0.705 176.404 176.000 -0.502 0.000 0.977 292 Q CA 1.042 56.539 55.803 -0.511 0.000 0.885 292 Q CB -0.508 27.730 28.738 -0.833 0.000 0.941 292 Q HN 0.668 nan 8.270 nan 0.000 0.464 293 F N 0.914 120.833 119.950 -0.052 0.000 2.653 293 F HA 0.392 4.916 4.527 -0.005 0.000 0.304 293 F C -0.317 175.508 175.800 0.043 0.000 1.092 293 F CA -0.648 57.356 58.000 0.006 0.000 1.279 293 F CB 0.464 39.494 39.000 0.051 0.000 1.044 293 F HN -0.098 nan 8.300 nan 0.000 0.564 294 K N 1.397 121.886 120.400 0.148 0.000 3.619 294 K HA -0.185 4.132 4.320 -0.005 0.000 0.275 294 K C -0.796 175.883 176.600 0.132 0.000 0.993 294 K CA 0.404 56.755 56.287 0.106 0.000 0.787 294 K CB -1.784 30.762 32.500 0.076 0.000 1.431 294 K HN 0.313 nan 8.250 nan 0.000 0.451 295 I N 0.655 121.334 120.570 0.182 0.000 2.478 295 I HA 0.085 4.252 4.170 -0.005 0.000 0.287 295 I C 0.958 177.130 176.117 0.091 0.000 1.042 295 I CA -0.382 61.009 61.300 0.151 0.000 1.067 295 I CB 1.969 40.112 38.000 0.237 0.000 1.233 295 I HN 0.323 nan 8.210 nan 0.000 0.431 296 S N 1.460 117.079 115.700 -0.136 0.000 2.589 296 S HA 0.126 4.593 4.470 -0.005 0.000 0.235 296 S C 0.298 174.385 174.600 -0.855 0.000 1.051 296 S CA -0.207 57.719 58.200 -0.457 0.000 0.978 296 S CB 0.276 63.313 63.200 -0.272 0.000 0.929 296 S HN 0.593 nan 8.310 nan 0.000 0.523 297 D N 1.093 121.219 120.400 -0.457 0.000 2.411 297 D HA 0.287 4.924 4.640 -0.005 0.000 0.225 297 D C 0.287 176.510 176.300 -0.129 0.000 1.156 297 D CA -0.737 53.043 54.000 -0.367 0.000 0.874 297 D CB 0.111 40.815 40.800 -0.160 0.000 1.034 297 D HN 0.404 nan 8.370 nan 0.000 0.502 298 W N 2.413 123.752 121.300 0.065 0.000 2.331 298 W HA -0.162 4.495 4.660 -0.004 0.000 0.291 298 W C 1.680 178.331 176.519 0.220 0.000 1.214 298 W CA -0.354 57.085 57.345 0.158 0.000 1.228 298 W CB -0.065 29.569 29.460 0.290 0.000 1.135 298 W HN 0.362 nan 8.180 nan 0.000 0.537 299 N N 0.666 119.553 118.700 0.312 0.000 2.571 299 N HA -0.071 4.666 4.740 -0.005 0.000 0.189 299 N C 0.898 176.518 175.510 0.184 0.000 1.154 299 N CA 0.944 54.134 53.050 0.233 0.000 0.907 299 N CB -0.198 38.359 38.487 0.117 0.000 0.977 299 N HN 0.357 nan 8.380 nan 0.000 0.449 300 K N 0.140 120.622 120.400 0.137 0.000 2.417 300 K HA 0.136 4.453 4.320 -0.005 0.000 0.196 300 K C -0.437 176.203 176.600 0.068 0.000 1.023 300 K CA 0.089 56.425 56.287 0.081 0.000 1.122 300 K CB 0.512 33.028 32.500 0.027 0.000 0.850 300 K HN -0.043 nan 8.250 nan 0.000 0.521 301 L N 0.274 121.544 121.223 0.078 0.000 2.323 301 L HA 0.449 4.786 4.340 -0.005 0.000 0.265 301 L C -0.138 176.787 176.870 0.092 0.000 1.012 301 L CA -1.237 53.554 54.840 -0.083 0.000 0.820 301 L CB 0.212 41.975 42.059 -0.494 0.000 1.334 301 L HN -0.066 nan 8.230 nan 0.000 0.427 302 F N -1.493 118.430 119.950 -0.045 0.000 2.378 302 F HA 0.748 5.272 4.527 -0.005 0.000 0.325 302 F C -0.854 174.905 175.800 -0.069 0.000 1.097 302 F CA -1.311 56.734 58.000 0.076 0.000 1.079 302 F CB 0.483 39.528 39.000 0.076 0.000 1.240 302 F HN 0.219 nan 8.300 nan 0.000 0.519 303 W N 1.141 122.522 121.300 0.135 0.000 2.666 303 W HA 0.694 5.350 4.660 -0.005 0.000 0.334 303 W C -1.497 175.060 176.519 0.063 0.000 1.051 303 W CA -1.079 56.287 57.345 0.035 0.000 1.224 303 W CB 2.131 31.633 29.460 0.069 0.000 1.405 303 W HN 0.369 nan 8.180 nan 0.000 0.513 304 V N 4.374 124.378 119.914 0.150 0.000 2.439 304 V HA 0.331 4.448 4.120 -0.005 0.000 0.277 304 V C -0.827 175.333 176.094 0.110 0.000 1.008 304 V CA -0.842 61.509 62.300 0.085 0.000 0.846 304 V CB 0.977 32.758 31.823 -0.071 0.000 1.031 304 V HN 0.307 nan 8.190 nan 0.000 0.441 305 V N 2.994 123.034 119.914 0.209 0.000 2.459 305 V HA 0.407 4.524 4.120 -0.005 0.000 0.295 305 V C 0.029 176.192 176.094 0.115 0.000 1.029 305 V CA -0.968 61.467 62.300 0.226 0.000 0.874 305 V CB 1.800 33.847 31.823 0.374 0.000 0.985 305 V HN 0.929 nan 8.190 nan 0.000 0.438 306 H N 7.590 126.633 119.070 -0.046 0.000 3.046 306 H HA 0.139 4.692 4.556 -0.005 0.000 0.303 306 H C -2.027 173.369 175.328 0.113 0.000 1.002 306 H CA -1.326 54.711 56.048 -0.019 0.000 1.460 306 H CB 1.039 30.742 29.762 -0.098 0.000 1.493 306 H HN 0.394 nan 8.280 nan 0.000 0.559 307 P HA 0.080 nan 4.420 nan 0.000 0.230 307 P C 0.793 177.873 177.300 -0.366 0.000 1.791 307 P CA 0.149 63.072 63.100 -0.295 0.000 1.020 307 P CB -0.069 31.531 31.700 -0.166 0.000 1.977 308 G N 0.803 109.482 108.800 -0.202 0.000 2.498 308 G HA2 0.184 4.141 3.960 -0.005 0.000 0.219 308 G HA3 0.184 4.141 3.960 -0.005 0.000 0.219 308 G C 0.704 175.624 174.900 0.034 0.000 1.119 308 G CA 0.483 45.630 45.100 0.078 0.000 0.766 308 G HN 0.683 nan 8.290 nan 0.000 0.552 309 G N -1.915 106.880 108.800 -0.009 0.000 2.358 309 G HA2 0.268 4.225 3.960 -0.005 0.000 0.301 309 G HA3 0.268 4.225 3.960 -0.005 0.000 0.301 309 G C 0.266 175.152 174.900 -0.023 0.000 1.539 309 G CA 0.063 45.144 45.100 -0.032 0.000 0.893 309 G HN 0.077 nan 8.290 nan 0.000 0.636 310 R N 0.420 120.896 120.500 -0.039 0.000 2.091 310 R HA -0.081 4.256 4.340 -0.005 0.000 0.238 310 R C 2.683 178.968 176.300 -0.024 0.000 1.136 310 R CA 2.566 58.646 56.100 -0.032 0.000 0.959 310 R CB -0.438 29.837 30.300 -0.042 0.000 0.856 310 R HN 0.766 nan 8.270 nan 0.000 0.437 311 A N 1.336 124.139 122.820 -0.027 0.000 1.902 311 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 311 A C 2.226 179.792 177.584 -0.030 0.000 1.181 311 A CA 1.501 53.521 52.037 -0.028 0.000 0.623 311 A CB -0.513 18.470 19.000 -0.029 0.000 0.818 311 A HN 0.373 nan 8.150 nan 0.000 0.443 312 I N -0.302 120.254 120.570 -0.023 0.000 2.208 312 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 312 I C 2.360 178.470 176.117 -0.011 0.000 1.097 312 I CA 1.152 62.431 61.300 -0.036 0.000 1.363 312 I CB -0.425 37.570 38.000 -0.010 0.000 1.051 312 I HN 0.293 nan 8.210 nan 0.000 0.413 313 L N 0.235 121.470 121.223 0.019 0.000 2.027 313 L HA -0.203 4.134 4.340 -0.005 0.000 0.206 313 L C 2.198 179.059 176.870 -0.014 0.000 1.074 313 L CA 1.230 56.088 54.840 0.029 0.000 0.745 313 L CB -0.730 41.348 42.059 0.032 0.000 0.898 313 L HN 0.248 nan 8.230 nan 0.000 0.433 314 D N -0.168 120.218 120.400 -0.024 0.000 2.178 314 D HA -0.159 4.478 4.640 -0.005 0.000 0.201 314 D C 2.313 178.586 176.300 -0.044 0.000 0.980 314 D CA 0.974 54.953 54.000 -0.035 0.000 0.842 314 D CB -0.086 40.696 40.800 -0.031 0.000 0.948 314 D HN 0.085 nan 8.370 nan 0.000 0.472 315 R N 0.475 120.947 120.500 -0.047 0.000 2.061 315 R HA -0.050 4.287 4.340 -0.005 0.000 0.230 315 R C 2.492 178.754 176.300 -0.064 0.000 1.140 315 R CA 0.513 56.580 56.100 -0.056 0.000 0.940 315 R CB -1.025 29.233 30.300 -0.071 0.000 0.839 315 R HN 0.057 nan 8.270 nan 0.000 0.429 316 V N 1.089 120.959 119.914 -0.072 0.000 2.324 316 V HA -0.273 3.844 4.120 -0.005 0.000 0.250 316 V C 2.226 178.250 176.094 -0.117 0.000 1.060 316 V CA 2.240 64.491 62.300 -0.081 0.000 1.042 316 V CB -0.585 31.218 31.823 -0.035 0.000 0.650 316 V HN 0.472 nan 8.190 nan 0.000 0.450 317 E N 0.163 120.289 120.200 -0.123 0.000 2.204 317 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 317 E C 2.054 178.597 176.600 -0.094 0.000 0.990 317 E CA 1.242 57.550 56.400 -0.153 0.000 0.821 317 E CB -0.111 29.517 29.700 -0.120 0.000 0.750 317 E HN 0.618 nan 8.360 nan 0.000 0.477 318 A N 1.039 123.823 122.820 -0.060 0.000 1.871 318 A HA -0.004 4.313 4.320 -0.005 0.000 0.211 318 A C 2.107 179.685 177.584 -0.011 0.000 1.207 318 A CA 0.601 52.618 52.037 -0.033 0.000 0.620 318 A CB -0.241 18.742 19.000 -0.029 0.000 0.860 318 A HN -0.006 nan 8.150 nan 0.000 0.450 319 K N 0.068 120.461 120.400 -0.012 0.000 2.281 319 K HA -0.028 4.289 4.320 -0.005 0.000 0.203 319 K C 1.206 177.848 176.600 0.070 0.000 1.046 319 K CA 1.107 57.405 56.287 0.018 0.000 0.938 319 K CB -0.303 32.197 32.500 0.001 0.000 0.737 319 K HN 0.571 nan 8.250 nan 0.000 0.458 320 L N 1.024 122.284 121.223 0.061 0.000 2.731 320 L HA 0.065 4.402 4.340 -0.005 0.000 0.240 320 L C 0.091 177.038 176.870 0.129 0.000 1.120 320 L CA -0.038 54.910 54.840 0.179 0.000 0.913 320 L CB -0.256 41.870 42.059 0.111 0.000 1.213 320 L HN 0.156 nan 8.230 nan 0.000 0.515 321 N N 1.280 119.998 118.700 0.030 0.000 2.702 321 N HA -0.236 4.501 4.740 -0.005 0.000 0.255 321 N C -0.376 175.128 175.510 -0.011 0.000 0.983 321 N CA 0.525 53.576 53.050 0.001 0.000 0.768 321 N CB -2.015 36.481 38.487 0.014 0.000 0.918 321 N HN 0.422 nan 8.380 nan 0.000 0.540 322 L N 0.267 121.443 121.223 -0.079 0.000 2.461 322 L HA 0.076 4.413 4.340 -0.005 0.000 0.272 322 L C 1.297 178.118 176.870 -0.081 0.000 1.197 322 L CA -0.316 54.451 54.840 -0.122 0.000 0.836 322 L CB 0.133 41.951 42.059 -0.402 0.000 1.105 322 L HN 0.315 nan 8.230 nan 0.000 0.477 323 D N 1.722 122.099 120.400 -0.037 0.000 2.363 323 D HA 0.080 4.717 4.640 -0.005 0.000 0.240 323 D C -2.011 174.272 176.300 -0.028 0.000 1.236 323 D CA -1.521 52.469 54.000 -0.018 0.000 0.927 323 D CB 0.171 40.977 40.800 0.010 0.000 1.150 323 D HN 0.211 nan 8.370 nan 0.000 0.458 324 P HA -0.111 nan 4.420 nan 0.000 0.223 324 P C 1.020 178.326 177.300 0.010 0.000 1.144 324 P CA 1.631 64.727 63.100 -0.008 0.000 0.783 324 P CB -0.128 31.572 31.700 0.000 0.000 0.771 325 T N -4.639 109.930 114.554 0.025 0.000 3.088 325 T HA 0.069 4.416 4.350 -0.005 0.000 0.259 325 T C 1.622 176.369 174.700 0.079 0.000 1.122 325 T CA 0.376 62.508 62.100 0.054 0.000 1.095 325 T CB -0.323 68.583 68.868 0.063 0.000 0.930 325 T HN -0.047 nan 8.240 nan 0.000 0.508 326 K N 1.723 122.152 120.400 0.048 0.000 2.025 326 K HA 0.195 4.512 4.320 -0.005 0.000 0.207 326 K C 1.939 178.607 176.600 0.114 0.000 1.049 326 K CA 0.867 57.200 56.287 0.076 0.000 0.933 326 K CB -0.604 31.795 32.500 -0.167 0.000 0.714 326 K HN 0.417 nan 8.250 nan 0.000 0.438 327 L N 1.201 122.449 121.223 0.041 0.000 2.612 327 L HA 0.134 4.471 4.340 -0.005 0.000 0.230 327 L C 1.923 178.855 176.870 0.103 0.000 1.140 327 L CA -0.175 54.713 54.840 0.081 0.000 0.896 327 L CB -0.328 41.747 42.059 0.027 0.000 1.065 327 L HN 0.041 nan 8.230 nan 0.000 0.447 328 I N 0.959 121.593 120.570 0.108 0.000 2.127 328 I HA -0.217 3.950 4.170 -0.005 0.000 0.241 328 I C -0.222 175.997 176.117 0.170 0.000 1.075 328 I CA 1.674 63.047 61.300 0.122 0.000 1.334 328 I CB -1.244 36.823 38.000 0.112 0.000 1.040 328 I HN 0.245 nan 8.210 nan 0.000 0.405 329 P HA -0.091 nan 4.420 nan 0.000 0.217 329 P C 1.678 179.093 177.300 0.192 0.000 1.151 329 P CA 1.420 64.620 63.100 0.166 0.000 0.828 329 P CB -0.057 31.723 31.700 0.133 0.000 0.788 330 T N -0.572 114.084 114.554 0.171 0.000 2.746 330 T HA -0.129 4.218 4.350 -0.005 0.000 0.267 330 T C 1.777 176.558 174.700 0.134 0.000 1.039 330 T CA 1.283 63.472 62.100 0.149 0.000 1.142 330 T CB -0.459 68.497 68.868 0.147 0.000 0.866 330 T HN 0.143 nan 8.240 nan 0.000 0.444 331 R N -0.218 120.357 120.500 0.124 0.000 2.153 331 R HA -0.000 4.337 4.340 -0.005 0.000 0.218 331 R C 2.422 178.784 176.300 0.102 0.000 1.072 331 R CA 0.645 56.795 56.100 0.084 0.000 0.990 331 R CB -0.280 30.052 30.300 0.053 0.000 0.889 331 R HN 0.442 nan 8.270 nan 0.000 0.452 332 H N 0.834 119.946 119.070 0.070 0.000 2.321 332 H HA -0.069 4.484 4.556 -0.005 0.000 0.300 332 H C 1.864 177.256 175.328 0.106 0.000 1.087 332 H CA 1.701 57.796 56.048 0.078 0.000 1.319 332 H CB 0.046 29.867 29.762 0.098 0.000 1.379 332 H HN -0.052 nan 8.280 nan 0.000 0.501 333 V N 1.492 121.638 119.914 0.388 0.000 2.261 333 V HA -0.288 3.829 4.120 -0.005 0.000 0.246 333 V C 3.029 179.262 176.094 0.233 0.000 1.047 333 V CA 2.039 64.576 62.300 0.395 0.000 1.015 333 V CB -0.699 31.310 31.823 0.310 0.000 0.642 333 V HN 0.391 nan 8.190 nan 0.000 0.446 334 M N -0.216 119.454 119.600 0.116 0.000 2.108 334 M HA -0.223 4.254 4.480 -0.005 0.000 0.261 334 M C 2.427 178.726 176.300 -0.002 0.000 1.066 334 M CA 2.408 57.729 55.300 0.034 0.000 1.107 334 M CB -0.248 32.349 32.600 -0.005 0.000 1.356 334 M HN 0.430 nan 8.290 nan 0.000 0.406 335 S N -0.141 115.546 115.700 -0.022 0.000 2.356 335 S HA -0.252 4.215 4.470 -0.005 0.000 0.223 335 S C 1.800 176.326 174.600 -0.123 0.000 1.032 335 S CA 2.010 60.161 58.200 -0.083 0.000 1.005 335 S CB -0.381 62.748 63.200 -0.118 0.000 0.867 335 S HN 0.727 nan 8.310 nan 0.000 0.449 336 E N -1.917 118.197 120.200 -0.144 0.000 2.318 336 E HA -0.012 4.335 4.350 -0.005 0.000 0.193 336 E C 0.745 177.092 176.600 -0.423 0.000 0.998 336 E CA 0.585 56.803 56.400 -0.304 0.000 0.859 336 E CB 0.048 29.522 29.700 -0.376 0.000 0.812 336 E HN 0.733 nan 8.360 nan 0.000 0.492 337 Y N -0.814 119.504 120.300 0.032 0.000 2.471 337 Y HA 0.336 4.883 4.550 -0.005 0.000 0.249 337 Y C 0.994 176.857 175.900 -0.060 0.000 1.116 337 Y CA 0.247 58.349 58.100 0.002 0.000 1.240 337 Y CB 1.317 39.703 38.460 -0.124 0.000 1.251 337 Y HN 0.176 nan 8.280 nan 0.000 0.527 338 G N 1.483 110.311 108.800 0.046 0.000 2.645 338 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.239 338 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.239 338 G C -0.395 174.504 174.900 -0.002 0.000 1.331 338 G CA -0.201 44.892 45.100 -0.012 0.000 0.890 338 G HN 0.276 nan 8.290 nan 0.000 0.572 339 N N 0.847 119.549 118.700 0.005 0.000 2.602 339 N HA 0.401 5.138 4.740 -0.005 0.000 0.238 339 N C 1.195 176.817 175.510 0.186 0.000 1.084 339 N CA -0.213 52.880 53.050 0.072 0.000 0.952 339 N CB -0.024 38.505 38.487 0.071 0.000 1.244 339 N HN 0.469 nan 8.380 nan 0.000 0.512 340 M N 1.694 121.340 119.600 0.076 0.000 2.608 340 M HA 0.010 4.487 4.480 -0.005 0.000 0.224 340 M C 1.022 177.363 176.300 0.067 0.000 1.204 340 M CA -0.087 55.226 55.300 0.023 0.000 0.984 340 M CB -0.469 32.022 32.600 -0.182 0.000 1.691 340 M HN 0.650 nan 8.290 nan 0.000 0.469 341 S N 0.683 116.508 115.700 0.208 0.000 3.949 341 S HA -0.306 4.161 4.470 -0.005 0.000 0.626 341 S C 1.404 176.040 174.600 0.061 0.000 2.168 341 S CA 1.947 60.239 58.200 0.154 0.000 4.124 341 S CB -1.404 61.777 63.200 -0.031 0.000 0.220 341 S HN 0.703 nan 8.310 nan 0.000 0.750 342 S N 1.794 117.449 115.700 -0.076 0.000 2.419 342 S HA 0.028 4.495 4.470 -0.005 0.000 0.235 342 S C 2.062 176.657 174.600 -0.008 0.000 1.019 342 S CA 2.106 60.243 58.200 -0.105 0.000 0.982 342 S CB -1.178 61.944 63.200 -0.131 0.000 0.789 342 S HN 1.695 nan 8.310 nan 0.000 0.490 343 A N 0.785 123.635 122.820 0.050 0.000 1.968 343 A HA 0.041 4.358 4.320 -0.005 0.000 0.217 343 A C 2.460 180.142 177.584 0.164 0.000 1.169 343 A CA 1.025 53.166 52.037 0.172 0.000 0.638 343 A CB -1.531 17.548 19.000 0.132 0.000 0.812 343 A HN 0.675 nan 8.150 nan 0.000 0.446 344 C N -1.566 117.763 119.300 0.048 0.000 2.318 344 C HA -0.225 4.232 4.460 -0.005 0.000 0.272 344 C C 2.592 177.622 174.990 0.066 0.000 1.156 344 C CA 1.637 60.675 59.018 0.034 0.000 1.783 344 C CB -1.478 26.329 27.740 0.112 0.000 2.023 344 C HN 0.499 nan 8.230 nan 0.000 0.437 345 V N 0.618 120.511 119.914 -0.035 0.000 2.453 345 V HA -0.234 3.883 4.120 -0.005 0.000 0.252 345 V C 2.459 178.442 176.094 -0.185 0.000 1.068 345 V CA 2.287 64.494 62.300 -0.155 0.000 1.070 345 V CB -0.697 30.953 31.823 -0.288 0.000 0.664 345 V HN 0.627 nan 8.190 nan 0.000 0.461 346 H N -1.973 117.138 119.070 0.068 0.000 2.436 346 H HA -0.040 4.513 4.556 -0.005 0.000 0.294 346 H C 2.165 177.516 175.328 0.038 0.000 1.048 346 H CA 1.581 57.638 56.048 0.014 0.000 1.353 346 H CB -0.436 29.317 29.762 -0.015 0.000 1.414 346 H HN 0.501 nan 8.280 nan 0.000 0.536 347 F N 0.985 120.938 119.950 0.005 0.000 2.234 347 F HA -0.092 4.432 4.527 -0.005 0.000 0.299 347 F C 2.522 178.320 175.800 -0.002 0.000 1.087 347 F CA 0.756 58.728 58.000 -0.047 0.000 1.340 347 F CB -0.326 38.591 39.000 -0.138 0.000 1.031 347 F HN 0.036 nan 8.300 nan 0.000 0.500 348 I N -0.869 119.818 120.570 0.195 0.000 2.353 348 I HA -0.272 3.895 4.170 -0.005 0.000 0.248 348 I C 2.233 178.390 176.117 0.068 0.000 1.119 348 I CA 0.929 62.305 61.300 0.127 0.000 1.417 348 I CB -0.471 37.588 38.000 0.099 0.000 1.078 348 I HN 0.092 nan 8.210 nan 0.000 0.421 349 L N 0.499 121.730 121.223 0.014 0.000 2.079 349 L HA -0.267 4.070 4.340 -0.005 0.000 0.210 349 L C 2.147 179.068 176.870 0.086 0.000 1.081 349 L CA 1.547 56.346 54.840 -0.070 0.000 0.752 349 L CB -0.454 41.517 42.059 -0.146 0.000 0.896 349 L HN 0.271 nan 8.230 nan 0.000 0.433 350 D N -0.961 119.478 120.400 0.065 0.000 2.123 350 D HA -0.222 4.415 4.640 -0.005 0.000 0.200 350 D C 2.142 178.471 176.300 0.050 0.000 0.976 350 D CA 0.735 54.767 54.000 0.052 0.000 0.831 350 D CB 0.135 40.899 40.800 -0.060 0.000 0.974 350 D HN 0.086 nan 8.370 nan 0.000 0.469 351 Q N -0.056 119.769 119.800 0.042 0.000 2.135 351 Q HA -0.120 4.217 4.340 -0.005 0.000 0.204 351 Q C 1.852 177.863 176.000 0.017 0.000 0.981 351 Q CA 2.131 57.933 55.803 -0.001 0.000 0.856 351 Q CB -0.794 27.940 28.738 -0.007 0.000 0.902 351 Q HN 0.237 nan 8.270 nan 0.000 0.425 352 T N 0.916 115.519 114.554 0.081 0.000 2.737 352 T HA -0.157 4.190 4.350 -0.005 0.000 0.265 352 T C 1.600 176.368 174.700 0.112 0.000 1.038 352 T CA 1.643 63.811 62.100 0.114 0.000 1.144 352 T CB -0.299 68.672 68.868 0.173 0.000 0.866 352 T HN 0.615 nan 8.240 nan 0.000 0.434 353 R N 1.034 121.644 120.500 0.183 0.000 2.148 353 R HA 0.065 4.402 4.340 -0.005 0.000 0.223 353 R C 1.985 178.282 176.300 -0.004 0.000 1.088 353 R CA 0.827 56.963 56.100 0.060 0.000 0.985 353 R CB -0.125 30.203 30.300 0.046 0.000 0.880 353 R HN 0.151 nan 8.270 nan 0.000 0.451 354 K N 1.475 121.881 120.400 0.011 0.000 2.001 354 K HA 0.029 4.346 4.320 -0.005 0.000 0.208 354 K C 2.300 178.889 176.600 -0.017 0.000 1.048 354 K CA 1.565 57.845 56.287 -0.012 0.000 0.932 354 K CB -0.629 31.860 32.500 -0.017 0.000 0.715 354 K HN 0.275 nan 8.250 nan 0.000 0.437 355 A N 1.510 124.321 122.820 -0.016 0.000 1.908 355 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 355 A C 2.474 180.050 177.584 -0.013 0.000 1.181 355 A CA 2.260 54.292 52.037 -0.009 0.000 0.627 355 A CB -0.763 18.238 19.000 0.002 0.000 0.818 355 A HN 0.273 nan 8.150 nan 0.000 0.445 356 S N -0.399 115.286 115.700 -0.026 0.000 2.374 356 S HA -0.144 4.323 4.470 -0.005 0.000 0.227 356 S C 1.866 176.438 174.600 -0.047 0.000 1.037 356 S CA 1.366 59.536 58.200 -0.050 0.000 1.024 356 S CB -0.360 62.784 63.200 -0.094 0.000 0.861 356 S HN 0.450 nan 8.310 nan 0.000 0.456 357 L N 1.663 122.859 121.223 -0.046 0.000 2.005 357 L HA -0.051 4.286 4.340 -0.005 0.000 0.207 357 L C 2.384 179.239 176.870 -0.025 0.000 1.072 357 L CA 1.793 56.609 54.840 -0.041 0.000 0.744 357 L CB -1.217 40.819 42.059 -0.040 0.000 0.895 357 L HN 0.407 nan 8.230 nan 0.000 0.433 358 Q N -0.460 119.330 119.800 -0.016 0.000 2.541 358 Q HA -0.133 4.204 4.340 -0.005 0.000 0.215 358 Q C 0.207 176.206 176.000 -0.002 0.000 0.977 358 Q CA 0.602 56.402 55.803 -0.006 0.000 0.934 358 Q CB 0.196 28.935 28.738 0.002 0.000 0.988 358 Q HN 0.486 nan 8.270 nan 0.000 0.521 359 N N -1.071 117.625 118.700 -0.007 0.000 2.241 359 N HA 0.117 4.854 4.740 -0.005 0.000 0.238 359 N C 0.035 175.540 175.510 -0.008 0.000 1.244 359 N CA 0.706 53.755 53.050 -0.003 0.000 0.880 359 N CB 1.377 39.866 38.487 0.003 0.000 1.179 359 N HN 0.252 nan 8.380 nan 0.000 0.513 360 G N 1.171 109.962 108.800 -0.015 0.000 2.283 360 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.280 360 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.280 360 G C 0.313 175.199 174.900 -0.023 0.000 1.029 360 G CA 0.262 45.351 45.100 -0.018 0.000 0.840 360 G HN 0.390 nan 8.290 nan 0.000 0.505 361 C N 0.632 119.913 119.300 -0.031 0.000 2.605 361 C HA 0.482 4.939 4.460 -0.005 0.000 0.404 361 C C 2.403 177.363 174.990 -0.049 0.000 1.284 361 C CA 0.242 59.237 59.018 -0.037 0.000 2.199 361 C CB 1.044 28.756 27.740 -0.047 0.000 2.647 361 C HN 0.911 nan 8.230 nan 0.000 0.604 362 S N 1.443 117.117 115.700 -0.043 0.000 2.419 362 S HA -0.079 4.388 4.470 -0.005 0.000 0.235 362 S C 0.691 175.248 174.600 -0.070 0.000 1.019 362 S CA 1.421 59.593 58.200 -0.046 0.000 0.982 362 S CB -0.659 62.522 63.200 -0.031 0.000 0.789 362 S HN 0.988 nan 8.310 nan 0.000 0.490 363 T N -2.139 112.356 114.554 -0.098 0.000 2.864 363 T HA 0.526 4.873 4.350 -0.005 0.000 0.289 363 T C 0.885 175.456 174.700 -0.215 0.000 1.082 363 T CA -0.108 61.903 62.100 -0.148 0.000 1.009 363 T CB 1.260 70.041 68.868 -0.146 0.000 1.234 363 T HN 0.143 nan 8.240 nan 0.000 0.526 364 T N -2.243 112.126 114.554 -0.308 0.000 3.051 364 T HA 0.171 4.518 4.350 -0.005 0.000 0.269 364 T C 1.529 175.991 174.700 -0.397 0.000 1.127 364 T CA 0.711 62.566 62.100 -0.408 0.000 1.107 364 T CB -0.640 67.777 68.868 -0.752 0.000 0.898 364 T HN 0.999 nan 8.240 nan 0.000 0.517 365 G N 0.843 109.307 108.800 -0.560 0.000 3.949 365 G HA2 0.398 4.355 3.960 -0.005 0.000 0.295 365 G HA3 0.398 4.355 3.960 -0.005 0.000 0.295 365 G C -0.208 174.331 174.900 -0.602 0.000 1.286 365 G CA -0.724 43.670 45.100 -1.177 0.000 1.171 365 G HN 0.526 nan 8.290 nan 0.000 0.586 366 E N -1.043 118.997 120.200 -0.267 0.000 2.297 366 E HA -0.262 4.085 4.350 -0.005 0.000 0.228 366 E C 1.569 178.132 176.600 -0.061 0.000 1.213 366 E CA 0.488 56.828 56.400 -0.101 0.000 0.712 366 E CB -1.308 28.384 29.700 -0.013 0.000 1.202 366 E HN 1.087 nan 8.360 nan 0.000 0.376 367 G N -1.330 107.419 108.800 -0.085 0.000 2.347 367 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.247 367 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.247 367 G C 0.267 175.162 174.900 -0.009 0.000 1.037 367 G CA 0.329 45.406 45.100 -0.038 0.000 0.622 367 G HN 0.234 nan 8.290 nan 0.000 0.521 368 L N 1.277 122.514 121.223 0.023 0.000 2.395 368 L HA 0.423 4.760 4.340 -0.005 0.000 0.269 368 L C 1.541 178.496 176.870 0.141 0.000 1.133 368 L CA 0.115 55.029 54.840 0.123 0.000 0.812 368 L CB 0.960 43.178 42.059 0.265 0.000 1.125 368 L HN 0.258 nan 8.230 nan 0.000 0.452 369 E N 1.539 121.825 120.200 0.144 0.000 2.122 369 E HA 0.078 4.425 4.350 -0.005 0.000 0.190 369 E C 0.106 176.854 176.600 0.247 0.000 0.977 369 E CA 0.772 57.254 56.400 0.137 0.000 0.820 369 E CB 0.438 30.173 29.700 0.058 0.000 0.770 369 E HN 0.521 nan 8.360 nan 0.000 0.462 370 M N -0.171 119.547 119.600 0.197 0.000 2.598 370 M HA 0.502 4.979 4.480 -0.005 0.000 0.317 370 M C 0.053 176.178 176.300 -0.292 0.000 1.179 370 M CA -0.510 54.810 55.300 0.033 0.000 0.936 370 M CB 2.416 34.969 32.600 -0.079 0.000 1.713 370 M HN -0.058 nan 8.290 nan 0.000 0.460 371 G N 0.395 108.749 108.800 -0.743 0.000 2.660 371 G HA2 0.617 4.574 3.960 -0.005 0.000 0.290 371 G HA3 0.617 4.574 3.960 -0.005 0.000 0.290 371 G C -2.308 172.129 174.900 -0.771 0.000 1.432 371 G CA -0.484 43.790 45.100 -1.376 0.000 0.807 371 G HN 0.575 nan 8.290 nan 0.000 0.485 372 V N 0.108 119.482 119.914 -0.899 0.000 2.815 372 V HA 0.901 5.018 4.120 -0.005 0.000 0.314 372 V C -1.034 174.581 176.094 -0.798 0.000 1.064 372 V CA -0.995 60.862 62.300 -0.739 0.000 0.952 372 V CB 1.782 33.062 31.823 -0.905 0.000 1.020 372 V HN 0.878 nan 8.190 nan 0.000 0.439 373 L N 4.789 125.583 121.223 -0.715 0.000 2.410 373 L HA 0.696 5.033 4.340 -0.005 0.000 0.270 373 L C -1.850 174.675 176.870 -0.576 0.000 0.983 373 L CA -0.313 54.224 54.840 -0.504 0.000 0.822 373 L CB 1.821 43.671 42.059 -0.349 0.000 1.285 373 L HN 0.634 nan 8.230 nan 0.000 0.409 374 F N 2.122 121.946 119.950 -0.209 0.000 2.522 374 F HA 0.803 5.327 4.527 -0.005 0.000 0.324 374 F C 0.636 176.133 175.800 -0.505 0.000 1.077 374 F CA -0.834 56.961 58.000 -0.341 0.000 0.944 374 F CB 2.356 41.121 39.000 -0.391 0.000 1.175 374 F HN 0.420 nan 8.300 nan 0.000 0.468 375 G N 2.213 110.861 108.800 -0.253 0.000 2.609 375 G HA2 0.634 4.591 3.960 -0.005 0.000 0.308 375 G HA3 0.634 4.591 3.960 -0.005 0.000 0.308 375 G C -2.039 172.757 174.900 -0.174 0.000 1.369 375 G CA -0.373 44.588 45.100 -0.233 0.000 0.958 375 G HN 0.234 nan 8.290 nan 0.000 0.499 376 F N 1.056 121.129 119.950 0.206 0.000 2.507 376 F HA 0.879 5.402 4.527 -0.006 0.000 0.325 376 F C 0.670 176.627 175.800 0.262 0.000 1.116 376 F CA -1.090 57.037 58.000 0.212 0.000 0.930 376 F CB 2.443 41.571 39.000 0.213 0.000 1.146 376 F HN 0.812 nan 8.300 nan 0.000 0.447 377 G N 1.432 110.563 108.800 0.551 0.000 2.489 377 G HA2 0.514 4.471 3.960 -0.005 0.000 0.305 377 G HA3 0.514 4.471 3.960 -0.005 0.000 0.305 377 G C -3.366 171.816 174.900 0.469 0.000 1.311 377 G CA -1.466 43.964 45.100 0.550 0.000 0.813 377 G HN 0.197 nan 8.290 nan 0.000 0.480 378 P HA 0.163 nan 4.420 nan 0.000 0.260 378 P C 0.790 178.227 177.300 0.228 0.000 1.147 378 P CA 2.094 65.359 63.100 0.275 0.000 0.758 378 P CB 0.718 32.578 31.700 0.265 0.000 0.744 379 G N 2.904 111.772 108.800 0.113 0.000 4.314 379 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.131 379 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.131 379 G C -0.444 174.467 174.900 0.018 0.000 1.870 379 G CA -0.309 44.818 45.100 0.044 0.000 0.933 379 G HN 0.597 nan 8.290 nan 0.000 0.294 380 L N 2.951 124.182 121.223 0.013 0.000 2.380 380 L HA 0.683 5.020 4.340 -0.005 0.000 0.273 380 L C -0.383 176.483 176.870 -0.007 0.000 1.138 380 L CA -0.016 54.844 54.840 0.034 0.000 0.832 380 L CB 1.374 43.448 42.059 0.024 0.000 1.124 380 L HN 0.257 nan 8.230 nan 0.000 0.454 381 T N 5.957 120.500 114.554 -0.019 0.000 2.829 381 T HA 0.524 4.871 4.350 -0.005 0.000 0.282 381 T C -0.200 174.450 174.700 -0.083 0.000 0.990 381 T CA -0.354 61.620 62.100 -0.211 0.000 1.028 381 T CB 1.112 69.527 68.868 -0.756 0.000 0.951 381 T HN 0.304 nan 8.240 nan 0.000 0.460 382 I N 3.258 123.798 120.570 -0.051 0.000 2.389 382 I HA 0.347 4.514 4.170 -0.005 0.000 0.288 382 I C 0.240 176.386 176.117 0.050 0.000 0.999 382 I CA -0.772 60.605 61.300 0.129 0.000 1.129 382 I CB 1.504 39.603 38.000 0.165 0.000 1.288 382 I HN 0.534 nan 8.210 nan 0.000 0.444 383 E N 4.978 125.229 120.200 0.085 0.000 2.133 383 E HA 0.425 4.772 4.350 -0.005 0.000 0.274 383 E C -0.603 176.072 176.600 0.125 0.000 0.930 383 E CA -0.304 56.120 56.400 0.040 0.000 0.770 383 E CB 2.198 31.920 29.700 0.037 0.000 1.104 383 E HN 0.450 nan 8.360 nan 0.000 0.403 384 T N 1.414 116.009 114.554 0.068 0.000 2.895 384 T HA 0.551 4.898 4.350 -0.005 0.000 0.283 384 T C -0.329 174.283 174.700 -0.148 0.000 1.014 384 T CA -0.582 61.509 62.100 -0.015 0.000 1.037 384 T CB 1.583 70.537 68.868 0.143 0.000 1.006 384 T HN 0.109 nan 8.240 nan 0.000 0.468 385 V N 2.526 122.284 119.914 -0.259 0.000 2.711 385 V HA 0.352 4.469 4.120 -0.005 0.000 0.304 385 V C -0.583 175.365 176.094 -0.244 0.000 1.097 385 V CA -0.878 61.299 62.300 -0.205 0.000 0.906 385 V CB 2.110 33.812 31.823 -0.201 0.000 1.015 385 V HN 0.727 nan 8.190 nan 0.000 0.427 386 V N 6.311 126.144 119.914 -0.134 0.000 2.407 386 V HA 0.509 4.626 4.120 -0.005 0.000 0.278 386 V C 0.047 176.030 176.094 -0.185 0.000 1.037 386 V CA -0.216 61.968 62.300 -0.192 0.000 0.900 386 V CB 1.388 33.096 31.823 -0.193 0.000 0.983 386 V HN 0.627 nan 8.190 nan 0.000 0.459 387 L N 4.189 125.282 121.223 -0.217 0.000 2.298 387 L HA 0.762 5.099 4.340 -0.005 0.000 0.268 387 L C -0.118 176.713 176.870 -0.065 0.000 1.010 387 L CA -1.005 53.759 54.840 -0.127 0.000 0.812 387 L CB 1.630 43.639 42.059 -0.084 0.000 1.331 387 L HN 0.351 nan 8.230 nan 0.000 0.450 388 K N 1.076 121.526 120.400 0.084 0.000 2.613 388 K HA 0.305 4.622 4.320 -0.005 0.000 0.248 388 K C -0.631 176.123 176.600 0.258 0.000 0.959 388 K CA -0.242 56.105 56.287 0.099 0.000 0.855 388 K CB 1.868 34.340 32.500 -0.047 0.000 1.143 388 K HN 0.775 nan 8.250 nan 0.000 0.437 389 S N 1.051 116.952 115.700 0.336 0.000 2.634 389 S HA 0.440 4.907 4.470 -0.005 0.000 0.254 389 S C 0.343 174.920 174.600 -0.039 0.000 1.299 389 S CA -0.627 57.643 58.200 0.117 0.000 0.974 389 S CB 0.773 63.898 63.200 -0.124 0.000 1.001 389 S HN 0.194 nan 8.310 nan 0.000 0.584 390 V N 2.280 122.082 119.914 -0.187 0.000 2.735 390 V HA 0.523 4.640 4.120 -0.005 0.000 0.310 390 V C -2.345 173.661 176.094 -0.147 0.000 1.061 390 V CA -2.101 60.112 62.300 -0.145 0.000 0.913 390 V CB 1.923 33.639 31.823 -0.179 0.000 1.005 390 V HN 0.862 nan 8.190 nan 0.000 0.428 391 P HA 0.269 nan 4.420 nan 0.000 0.271 391 P C -0.847 176.399 177.300 -0.089 0.000 1.216 391 P CA -0.084 62.968 63.100 -0.080 0.000 0.776 391 P CB 1.239 32.910 31.700 -0.048 0.000 0.881 392 I N 0.355 120.873 120.570 -0.087 0.000 2.339 392 I HA 0.405 4.572 4.170 -0.005 0.000 0.290 392 I C 0.102 176.185 176.117 -0.056 0.000 0.994 392 I CA -0.733 60.519 61.300 -0.080 0.000 1.191 392 I CB 1.189 39.135 38.000 -0.091 0.000 1.343 392 I HN 0.098 nan 8.210 nan 0.000 0.458 393 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 393 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 393 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 393 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481