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_E 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 0.000 176.313 176.300 0.022 0.000 2.045 5 D CA 0.000 54.008 54.000 0.014 0.000 0.868 5 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 6 F N 1.921 121.904 119.950 0.055 0.000 2.065 6 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 6 F C 2.241 178.129 175.800 0.146 0.000 1.112 6 F CA 2.592 60.643 58.000 0.084 0.000 1.212 6 F CB -0.149 38.879 39.000 0.046 0.000 0.975 6 F HN 0.299 nan 8.300 nan 0.000 0.476 7 E N -0.507 119.867 120.200 0.290 0.000 2.265 7 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 7 E C 2.248 178.933 176.600 0.141 0.000 0.996 7 E CA 1.112 57.624 56.400 0.186 0.000 0.832 7 E CB -1.075 28.697 29.700 0.120 0.000 0.756 7 E HN 0.372 nan 8.360 nan 0.000 0.491 8 G N 0.110 108.990 108.800 0.133 0.000 2.443 8 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 8 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 8 G C 1.207 176.179 174.900 0.121 0.000 1.131 8 G CA 0.535 45.689 45.100 0.090 0.000 0.775 8 G HN 0.328 nan 8.290 nan 0.000 0.547 9 F N 1.022 120.975 119.950 0.004 0.000 2.234 9 F HA 0.228 4.755 4.527 -0.000 0.000 0.296 9 F C 2.617 178.438 175.800 0.035 0.000 1.089 9 F CA 0.683 58.686 58.000 0.006 0.000 1.343 9 F CB 0.084 39.083 39.000 -0.003 0.000 1.040 9 F HN -0.077 nan 8.300 nan 0.000 0.498 10 R N 0.819 121.374 120.500 0.092 0.000 2.075 10 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 10 R C 2.116 178.383 176.300 -0.055 0.000 1.126 10 R CA 1.079 57.184 56.100 0.008 0.000 0.963 10 R CB -0.386 29.965 30.300 0.086 0.000 0.858 10 R HN 0.234 nan 8.270 nan 0.000 0.435 11 K N 0.483 120.867 120.400 -0.026 0.000 2.103 11 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 11 K C 2.258 178.816 176.600 -0.070 0.000 1.052 11 K CA 0.787 57.053 56.287 -0.035 0.000 0.945 11 K CB -0.297 32.199 32.500 -0.008 0.000 0.722 11 K HN 0.210 nan 8.250 nan 0.000 0.443 12 L N 0.970 122.135 121.223 -0.098 0.000 2.109 12 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 12 L C 2.868 179.617 176.870 -0.202 0.000 1.086 12 L CA 0.986 55.751 54.840 -0.126 0.000 0.760 12 L CB -0.305 41.685 42.059 -0.115 0.000 0.910 12 L HN 0.259 nan 8.230 nan 0.000 0.437 13 Q N 0.885 120.488 119.800 -0.328 0.000 2.050 13 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 13 Q C 1.041 176.930 176.000 -0.186 0.000 0.980 13 Q CA 0.943 56.528 55.803 -0.364 0.000 0.840 13 Q CB 0.165 28.589 28.738 -0.524 0.000 0.898 13 Q HN 0.450 nan 8.270 nan 0.000 0.424 14 R N -0.225 120.192 120.500 -0.138 0.000 2.577 14 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 14 R C -0.526 175.725 176.300 -0.081 0.000 1.084 14 R CA -0.021 56.021 56.100 -0.096 0.000 1.163 14 R CB 0.656 30.908 30.300 -0.080 0.000 1.100 14 R HN 0.063 nan 8.270 nan 0.000 0.547 15 A N 0.773 123.548 122.820 -0.074 0.000 2.246 15 A HA 0.224 4.544 4.320 -0.000 0.000 0.291 15 A C -0.137 177.413 177.584 -0.056 0.000 1.103 15 A CA -0.634 51.368 52.037 -0.058 0.000 0.844 15 A CB 0.531 19.498 19.000 -0.054 0.000 1.136 15 A HN 0.916 nan 8.150 nan 0.000 0.500 16 D N -0.118 120.260 120.400 -0.036 0.000 2.527 16 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 16 D C 1.479 177.763 176.300 -0.028 0.000 1.029 16 D CA 1.346 55.329 54.000 -0.028 0.000 0.951 16 D CB -0.855 39.942 40.800 -0.004 0.000 1.093 16 D HN 0.619 nan 8.370 nan 0.000 0.464 17 G N 0.068 108.878 108.800 0.017 0.000 2.468 17 G HA2 0.275 4.235 3.960 -0.000 0.000 0.264 17 G HA3 0.275 4.235 3.960 -0.000 0.000 0.264 17 G C -0.608 174.320 174.900 0.046 0.000 1.460 17 G CA -0.400 44.755 45.100 0.091 0.000 1.060 17 G HN -0.024 nan 8.290 nan 0.000 0.543 18 F N 0.517 120.471 119.950 0.006 0.000 2.394 18 F HA 0.545 5.072 4.527 -0.000 0.000 0.340 18 F C 1.053 176.850 175.800 -0.006 0.000 1.105 18 F CA -0.473 57.530 58.000 0.006 0.000 1.124 18 F CB 1.431 40.443 39.000 0.019 0.000 1.145 18 F HN 0.494 nan 8.300 nan 0.000 0.505 19 A N 2.647 125.542 122.820 0.125 0.000 2.548 19 A HA 0.437 4.757 4.320 -0.000 0.000 0.247 19 A C -0.179 177.460 177.584 0.090 0.000 1.067 19 A CA 0.084 52.153 52.037 0.054 0.000 0.757 19 A CB -0.351 18.648 19.000 -0.002 0.000 0.996 19 A HN 0.680 nan 8.150 nan 0.000 0.504 20 S N 1.774 117.505 115.700 0.051 0.000 2.548 20 S HA 0.537 5.006 4.470 -0.000 0.000 0.286 20 S C -0.297 174.310 174.600 0.013 0.000 1.098 20 S CA -0.510 57.721 58.200 0.052 0.000 0.930 20 S CB 1.371 64.604 63.200 0.055 0.000 1.070 20 S HN 0.578 nan 8.310 nan 0.000 0.480 21 I N 2.868 123.458 120.570 0.034 0.000 2.436 21 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 21 I C 0.492 176.605 176.117 -0.006 0.000 1.083 21 I CA 0.011 61.312 61.300 0.002 0.000 1.372 21 I CB 0.366 38.408 38.000 0.071 0.000 1.408 21 I HN 0.612 nan 8.210 nan 0.000 0.516 22 L N 6.762 127.952 121.223 -0.054 0.000 2.529 22 L HA 0.400 4.740 4.340 -0.000 0.000 0.223 22 L C 0.712 177.580 176.870 -0.002 0.000 1.113 22 L CA 0.097 54.930 54.840 -0.012 0.000 0.861 22 L CB -0.095 41.962 42.059 -0.004 0.000 1.012 22 L HN 0.751 nan 8.230 nan 0.000 0.461 23 A N 0.067 122.851 122.820 -0.061 0.000 2.544 23 A HA 0.733 5.052 4.320 -0.000 0.000 0.291 23 A C -1.616 175.923 177.584 -0.075 0.000 1.055 23 A CA -0.421 51.593 52.037 -0.038 0.000 0.651 23 A CB 1.173 20.165 19.000 -0.013 0.000 1.296 23 A HN -0.023 nan 8.150 nan 0.000 0.431 24 I N 0.579 121.111 120.570 -0.063 0.000 2.586 24 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 24 I C 0.202 176.255 176.117 -0.107 0.000 1.147 24 I CA -0.435 60.807 61.300 -0.097 0.000 1.047 24 I CB 2.379 40.329 38.000 -0.084 0.000 1.244 24 I HN 0.921 nan 8.210 nan 0.000 0.429 25 G N 3.291 112.016 108.800 -0.125 0.000 2.461 25 G HA2 0.685 4.645 3.960 -0.000 0.000 0.323 25 G HA3 0.685 4.645 3.960 -0.000 0.000 0.323 25 G C -0.950 173.823 174.900 -0.211 0.000 1.229 25 G CA -0.272 44.751 45.100 -0.129 0.000 0.941 25 G HN 0.397 nan 8.290 nan 0.000 0.477 26 T N 0.032 114.430 114.554 -0.260 0.000 2.912 26 T HA 0.809 5.159 4.350 -0.000 0.000 0.288 26 T C -0.276 174.327 174.700 -0.162 0.000 1.030 26 T CA 0.037 61.891 62.100 -0.410 0.000 1.020 26 T CB 1.694 70.132 68.868 -0.716 0.000 1.056 26 T HN 1.243 nan 8.240 nan 0.000 0.480 27 A N 2.841 125.634 122.820 -0.046 0.000 2.604 27 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 27 A C -1.464 176.177 177.584 0.094 0.000 1.067 27 A CA -0.922 51.133 52.037 0.030 0.000 0.683 27 A CB 1.411 20.427 19.000 0.026 0.000 1.281 27 A HN 0.781 nan 8.150 nan 0.000 0.407 28 N N -0.164 118.555 118.700 0.031 0.000 2.825 28 N HA 0.704 5.444 4.740 -0.000 0.000 0.253 28 N C -3.264 172.275 175.510 0.048 0.000 1.426 28 N CA -1.080 51.974 53.050 0.006 0.000 0.851 28 N CB 1.624 39.953 38.487 -0.262 0.000 1.470 28 N HN 0.374 nan 8.380 nan 0.000 0.517 29 P HA 0.285 nan 4.420 nan 0.000 0.279 29 P C -1.902 175.547 177.300 0.249 0.000 1.239 29 P CA -1.103 62.121 63.100 0.205 0.000 0.789 29 P CB 0.661 32.516 31.700 0.258 0.000 0.933 30 P HA -0.142 nan 4.420 nan 0.000 0.218 30 P C 0.286 177.715 177.300 0.214 0.000 1.148 30 P CA 1.250 64.460 63.100 0.185 0.000 0.822 30 P CB -0.112 31.654 31.700 0.110 0.000 0.784 31 N N 0.580 119.374 118.700 0.156 0.000 2.434 31 N HA 0.181 4.921 4.740 -0.000 0.000 0.273 31 N C -0.640 174.858 175.510 -0.021 0.000 1.210 31 N CA -0.099 52.984 53.050 0.055 0.000 0.992 31 N CB -0.632 37.854 38.487 -0.002 0.000 1.355 31 N HN -0.067 nan 8.380 nan 0.000 0.495 32 A N 2.989 125.730 122.820 -0.131 0.000 2.362 32 A HA 0.384 4.704 4.320 -0.000 0.000 0.276 32 A C 0.069 177.456 177.584 -0.328 0.000 1.153 32 A CA -0.672 51.068 52.037 -0.496 0.000 0.813 32 A CB 0.209 18.953 19.000 -0.427 0.000 1.081 32 A HN 0.603 nan 8.150 nan 0.000 0.507 33 V N 1.360 121.056 119.914 -0.363 0.000 2.328 33 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 33 V C -0.276 175.691 176.094 -0.212 0.000 1.021 33 V CA -0.967 61.187 62.300 -0.243 0.000 0.838 33 V CB 1.200 32.880 31.823 -0.239 0.000 0.999 33 V HN 0.752 nan 8.190 nan 0.000 0.447 34 D N 3.913 124.238 120.400 -0.126 0.000 2.412 34 D HA 0.010 4.649 4.640 -0.000 0.000 0.257 34 D C 0.856 177.148 176.300 -0.013 0.000 1.217 34 D CA 0.680 54.633 54.000 -0.078 0.000 0.897 34 D CB 1.893 42.669 40.800 -0.039 0.000 1.132 34 D HN 0.885 nan 8.370 nan 0.000 0.493 35 Q N 2.329 122.093 119.800 -0.058 0.000 2.079 35 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 35 Q C 1.970 177.995 176.000 0.042 0.000 0.974 35 Q CA 1.901 57.690 55.803 -0.024 0.000 0.840 35 Q CB -0.099 28.580 28.738 -0.098 0.000 0.898 35 Q HN 0.519 nan 8.270 nan 0.000 0.430 36 S N -1.159 114.544 115.700 0.005 0.000 2.402 36 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 36 S C 1.832 176.464 174.600 0.054 0.000 1.030 36 S CA 1.640 59.847 58.200 0.011 0.000 1.003 36 S CB -0.965 62.230 63.200 -0.008 0.000 0.813 36 S HN 0.584 nan 8.310 nan 0.000 0.477 37 T N -3.259 111.350 114.554 0.091 0.000 3.085 37 T HA 0.270 4.620 4.350 -0.000 0.000 0.264 37 T C 1.048 175.885 174.700 0.229 0.000 1.019 37 T CA -0.445 61.730 62.100 0.124 0.000 0.910 37 T CB -0.424 68.498 68.868 0.090 0.000 1.059 37 T HN 0.327 nan 8.240 nan 0.000 0.542 38 Y N 2.858 123.238 120.300 0.135 0.000 2.314 38 Y HA 0.234 4.784 4.550 -0.000 0.000 0.293 38 Y C -1.167 175.017 175.900 0.473 0.000 1.129 38 Y CA 0.198 58.462 58.100 0.274 0.000 1.201 38 Y CB -0.761 37.819 38.460 0.200 0.000 0.999 38 Y HN 0.260 nan 8.280 nan 0.000 0.541 39 P HA -0.136 nan 4.420 nan 0.000 0.215 39 P C 1.210 178.735 177.300 0.376 0.000 1.153 39 P CA 2.169 65.559 63.100 0.482 0.000 0.853 39 P CB 0.091 31.935 31.700 0.240 0.000 0.788 40 D N -1.606 118.928 120.400 0.223 0.000 2.144 40 D HA -0.147 4.492 4.640 -0.000 0.000 0.200 40 D C 1.747 178.149 176.300 0.170 0.000 0.978 40 D CA 0.952 55.049 54.000 0.161 0.000 0.833 40 D CB -0.762 40.107 40.800 0.116 0.000 0.961 40 D HN 0.155 nan 8.370 nan 0.000 0.470 41 F N 0.744 120.721 119.950 0.046 0.000 2.084 41 F HA -0.225 4.302 4.527 -0.000 0.000 0.296 41 F C 2.368 178.145 175.800 -0.039 0.000 1.111 41 F CA 1.001 59.004 58.000 0.004 0.000 1.224 41 F CB -0.619 38.390 39.000 0.015 0.000 0.991 41 F HN -0.118 nan 8.300 nan 0.000 0.471 42 Y N 0.283 120.436 120.300 -0.244 0.000 2.053 42 Y HA -0.324 4.226 4.550 -0.000 0.000 0.277 42 Y C 2.106 177.789 175.900 -0.362 0.000 1.159 42 Y CA 2.145 60.010 58.100 -0.393 0.000 1.125 42 Y CB -1.275 36.882 38.460 -0.505 0.000 0.969 42 Y HN 0.126 nan 8.280 nan 0.000 0.492 43 F N 0.214 119.927 119.950 -0.395 0.000 2.269 43 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 43 F C 2.762 178.326 175.800 -0.394 0.000 1.082 43 F CA 1.851 59.582 58.000 -0.449 0.000 1.360 43 F CB -0.483 38.387 39.000 -0.217 0.000 1.041 43 F HN 0.034 nan 8.300 nan 0.000 0.512 44 R N 0.097 120.481 120.500 -0.193 0.000 2.055 44 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 44 R C 2.249 178.351 176.300 -0.329 0.000 1.135 44 R CA 1.043 57.013 56.100 -0.216 0.000 0.959 44 R CB -0.465 29.741 30.300 -0.157 0.000 0.854 44 R HN 0.125 nan 8.270 nan 0.000 0.431 45 I N 1.295 121.544 120.570 -0.534 0.000 2.361 45 I HA -0.177 3.992 4.170 -0.000 0.000 0.251 45 I C 1.231 177.152 176.117 -0.328 0.000 1.133 45 I CA 1.638 62.645 61.300 -0.489 0.000 1.413 45 I CB -0.591 36.945 38.000 -0.773 0.000 1.073 45 I HN 0.221 nan 8.210 nan 0.000 0.424 46 T N 0.217 114.511 114.554 -0.434 0.000 3.129 46 T HA 0.164 4.514 4.350 -0.000 0.000 0.251 46 T C 1.144 175.661 174.700 -0.304 0.000 1.117 46 T CA 0.675 62.537 62.100 -0.397 0.000 1.034 46 T CB -0.273 68.153 68.868 -0.736 0.000 0.968 46 T HN 0.570 nan 8.240 nan 0.000 0.526 47 G N 2.661 111.299 108.800 -0.271 0.000 2.314 47 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.292 47 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.292 47 G C -0.017 174.757 174.900 -0.210 0.000 1.059 47 G CA -0.120 44.874 45.100 -0.178 0.000 0.982 47 G HN 0.631 nan 8.290 nan 0.000 0.505 48 N N -0.084 118.424 118.700 -0.320 0.000 2.644 48 N HA 0.182 4.922 4.740 -0.000 0.000 0.313 48 N C 1.145 176.434 175.510 -0.369 0.000 1.863 48 N CA -0.586 52.187 53.050 -0.461 0.000 0.918 48 N CB 0.568 38.876 38.487 -0.298 0.000 1.320 48 N HN 0.261 nan 8.380 nan 0.000 0.490 49 E N 0.626 120.559 120.200 -0.444 0.000 2.016 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 49 E C 1.466 177.927 176.600 -0.232 0.000 0.985 49 E CA 1.486 57.755 56.400 -0.219 0.000 0.802 49 E CB -0.666 28.960 29.700 -0.123 0.000 0.762 49 E HN 0.661 nan 8.360 nan 0.000 0.448 50 H N 0.833 119.917 119.070 0.023 0.000 2.523 50 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 50 H C 0.568 175.908 175.328 0.020 0.000 1.106 50 H CA 1.262 57.318 56.048 0.013 0.000 1.230 50 H CB -1.010 28.756 29.762 0.007 0.000 1.359 50 H HN 0.066 nan 8.280 nan 0.000 0.552 51 N N 0.711 119.418 118.700 0.011 0.000 3.234 51 N HA 0.041 4.781 4.740 -0.000 0.000 0.272 51 N C 0.605 176.119 175.510 0.007 0.000 1.254 51 N CA 0.232 53.355 53.050 0.120 0.000 1.087 51 N CB 0.352 38.955 38.487 0.194 0.000 1.356 51 N HN 0.553 nan 8.380 nan 0.000 0.511 52 T N -1.848 112.690 114.554 -0.026 0.000 3.055 52 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 52 T C 1.270 175.922 174.700 -0.081 0.000 1.111 52 T CA 0.608 62.651 62.100 -0.094 0.000 1.118 52 T CB 0.158 68.991 68.868 -0.059 0.000 0.909 52 T HN 0.239 nan 8.240 nan 0.000 0.501 53 E N 0.391 120.578 120.200 -0.022 0.000 2.274 53 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 53 E C 1.727 178.330 176.600 0.004 0.000 0.996 53 E CA 0.507 56.904 56.400 -0.005 0.000 0.840 53 E CB 0.003 29.713 29.700 0.018 0.000 0.772 53 E HN 0.434 nan 8.360 nan 0.000 0.491 54 L N 0.582 121.814 121.223 0.014 0.000 2.349 54 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 54 L C 2.166 178.984 176.870 -0.087 0.000 1.064 54 L CA 1.147 56.044 54.840 0.095 0.000 0.821 54 L CB -0.227 41.997 42.059 0.275 0.000 1.027 54 L HN -0.198 nan 8.230 nan 0.000 0.476 55 K N -0.015 120.023 120.400 -0.603 0.000 2.173 55 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 55 K C 1.656 177.980 176.600 -0.459 0.000 1.046 55 K CA 2.001 57.474 56.287 -1.358 0.000 0.929 55 K CB -0.285 31.541 32.500 -1.123 0.000 0.720 55 K HN 0.703 nan 8.250 nan 0.000 0.453 56 D N 0.001 120.268 120.400 -0.221 0.000 2.137 56 D HA -0.205 4.435 4.640 -0.000 0.000 0.202 56 D C 1.821 178.106 176.300 -0.026 0.000 0.970 56 D CA 0.997 54.937 54.000 -0.100 0.000 0.837 56 D CB -0.225 40.533 40.800 -0.070 0.000 0.981 56 D HN 0.175 nan 8.370 nan 0.000 0.475 57 K N -0.190 120.221 120.400 0.018 0.000 2.103 57 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 57 K C 2.223 178.907 176.600 0.141 0.000 1.048 57 K CA 1.026 57.356 56.287 0.072 0.000 0.930 57 K CB -0.420 32.139 32.500 0.099 0.000 0.716 57 K HN 0.158 nan 8.250 nan 0.000 0.444 58 F N 1.313 121.285 119.950 0.037 0.000 2.259 58 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 58 F C 2.201 178.035 175.800 0.058 0.000 1.088 58 F CA 1.304 59.376 58.000 0.119 0.000 1.358 58 F CB 0.059 39.280 39.000 0.369 0.000 1.040 58 F HN -0.052 nan 8.300 nan 0.000 0.505 59 K N 0.154 120.549 120.400 -0.009 0.000 2.026 59 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 59 K C 2.364 178.889 176.600 -0.125 0.000 1.048 59 K CA 1.117 57.343 56.287 -0.102 0.000 0.929 59 K CB -0.127 32.336 32.500 -0.062 0.000 0.713 59 K HN 0.049 nan 8.250 nan 0.000 0.439 60 R N 0.819 121.272 120.500 -0.079 0.000 2.066 60 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 60 R C 2.309 178.552 176.300 -0.096 0.000 1.131 60 R CA 1.316 57.374 56.100 -0.070 0.000 0.955 60 R CB -0.652 29.625 30.300 -0.038 0.000 0.851 60 R HN 0.352 nan 8.270 nan 0.000 0.432 61 I N -0.045 120.462 120.570 -0.105 0.000 2.194 61 I HA -0.388 3.782 4.170 -0.000 0.000 0.246 61 I C 2.380 178.377 176.117 -0.199 0.000 1.093 61 I CA 1.264 62.490 61.300 -0.123 0.000 1.355 61 I CB -0.294 37.655 38.000 -0.085 0.000 1.046 61 I HN 0.154 nan 8.210 nan 0.000 0.413 62 C N 0.438 119.548 119.300 -0.317 0.000 2.432 62 C HA -0.092 4.368 4.460 -0.000 0.000 0.280 62 C C 2.569 177.457 174.990 -0.171 0.000 1.353 62 C CA 0.649 59.487 59.018 -0.300 0.000 1.766 62 C CB -1.077 26.429 27.740 -0.390 0.000 1.924 62 C HN 0.493 nan 8.230 nan 0.000 0.509 63 E N 0.269 120.387 120.200 -0.136 0.000 2.112 63 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 63 E C 2.254 178.806 176.600 -0.081 0.000 0.979 63 E CA 0.743 57.088 56.400 -0.091 0.000 0.814 63 E CB -0.071 29.586 29.700 -0.072 0.000 0.762 63 E HN 0.595 nan 8.360 nan 0.000 0.460 64 R N 0.662 121.112 120.500 -0.083 0.000 2.240 64 R HA 0.005 4.345 4.340 -0.000 0.000 0.203 64 R C 2.380 178.636 176.300 -0.074 0.000 1.011 64 R CA 0.950 57.009 56.100 -0.068 0.000 1.007 64 R CB -0.011 30.254 30.300 -0.058 0.000 0.911 64 R HN 0.112 nan 8.270 nan 0.000 0.468 65 S N 0.552 116.195 115.700 -0.095 0.000 2.469 65 S HA -0.039 4.431 4.470 -0.000 0.000 0.238 65 S C 1.666 176.215 174.600 -0.086 0.000 0.998 65 S CA 0.671 58.811 58.200 -0.099 0.000 0.957 65 S CB 0.132 63.254 63.200 -0.129 0.000 0.764 65 S HN 0.390 nan 8.310 nan 0.000 0.514 66 A N 0.489 123.262 122.820 -0.079 0.000 3.768 66 A HA -0.221 4.099 4.320 -0.000 0.000 0.270 66 A C 0.455 177.990 177.584 -0.081 0.000 1.019 66 A CA 1.346 53.341 52.037 -0.069 0.000 1.058 66 A CB -2.617 16.350 19.000 -0.055 0.000 1.085 66 A HN 0.685 nan 8.150 nan 0.000 0.857 67 I N 0.072 120.585 120.570 -0.095 0.000 2.533 67 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 67 I C 1.295 177.342 176.117 -0.116 0.000 1.109 67 I CA 0.480 61.715 61.300 -0.108 0.000 1.412 67 I CB 0.798 38.726 38.000 -0.121 0.000 1.396 67 I HN 0.245 nan 8.210 nan 0.000 0.543 68 K N 5.624 125.949 120.400 -0.125 0.000 2.373 68 K HA 0.212 4.531 4.320 -0.000 0.000 0.202 68 K C -0.022 176.486 176.600 -0.154 0.000 1.025 68 K CA -0.054 56.158 56.287 -0.124 0.000 1.115 68 K CB 0.602 33.033 32.500 -0.115 0.000 0.858 68 K HN 0.617 nan 8.250 nan 0.000 0.525 69 Q N 0.343 120.032 119.800 -0.184 0.000 2.805 69 Q HA 0.228 4.568 4.340 -0.000 0.000 0.257 69 Q C -1.862 173.979 176.000 -0.265 0.000 0.977 69 Q CA -0.663 54.989 55.803 -0.252 0.000 0.901 69 Q CB 1.369 29.930 28.738 -0.294 0.000 1.778 69 Q HN 0.068 nan 8.270 nan 0.000 0.441 70 R N 1.442 121.738 120.500 -0.340 0.000 2.774 70 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 70 R C -1.718 174.341 176.300 -0.401 0.000 1.000 70 R CA -0.701 55.253 56.100 -0.243 0.000 0.906 70 R CB 1.755 31.951 30.300 -0.173 0.000 1.227 70 R HN 0.498 nan 8.270 nan 0.000 0.468 71 Y N 1.457 121.759 120.300 0.003 0.000 2.331 71 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 71 Y C 0.097 176.029 175.900 0.053 0.000 0.992 71 Y CA -0.443 57.679 58.100 0.037 0.000 1.121 71 Y CB 1.662 40.182 38.460 0.100 0.000 1.184 71 Y HN 0.218 nan 8.280 nan 0.000 0.469 72 M N 2.943 122.622 119.600 0.131 0.000 2.395 72 M HA 0.196 4.675 4.480 -0.000 0.000 0.307 72 M C 0.081 176.470 176.300 0.147 0.000 1.091 72 M CA -0.851 54.532 55.300 0.138 0.000 0.919 72 M CB 1.797 34.448 32.600 0.085 0.000 1.662 72 M HN 0.824 nan 8.290 nan 0.000 0.440 73 Y N 3.437 123.781 120.300 0.073 0.000 2.373 73 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 73 Y C -0.030 175.886 175.900 0.026 0.000 1.129 73 Y CA 0.957 59.090 58.100 0.056 0.000 1.226 73 Y CB 0.255 38.747 38.460 0.053 0.000 1.000 73 Y HN 0.506 nan 8.280 nan 0.000 0.549 74 L N 3.107 124.235 121.223 -0.158 0.000 2.361 74 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 74 L C 0.596 177.351 176.870 -0.191 0.000 1.113 74 L CA -0.065 54.610 54.840 -0.275 0.000 0.849 74 L CB 0.436 42.374 42.059 -0.201 0.000 1.155 74 L HN 0.237 nan 8.230 nan 0.000 0.452 75 T N -2.014 112.416 114.554 -0.207 0.000 2.919 75 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 75 T C 0.759 175.468 174.700 0.015 0.000 1.020 75 T CA -0.746 61.297 62.100 -0.093 0.000 0.994 75 T CB 1.763 70.566 68.868 -0.109 0.000 1.180 75 T HN 0.644 nan 8.240 nan 0.000 0.566 76 E N -0.003 120.267 120.200 0.116 0.000 2.204 76 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 76 E C 1.517 178.160 176.600 0.071 0.000 0.989 76 E CA 1.090 57.620 56.400 0.218 0.000 0.824 76 E CB -0.062 29.830 29.700 0.320 0.000 0.756 76 E HN 0.722 nan 8.360 nan 0.000 0.477 77 E N 0.501 120.714 120.200 0.021 0.000 2.107 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 77 E C 1.957 178.540 176.600 -0.028 0.000 0.982 77 E CA 1.109 57.507 56.400 -0.004 0.000 0.809 77 E CB -0.058 29.633 29.700 -0.016 0.000 0.756 77 E HN 0.386 nan 8.360 nan 0.000 0.459 78 I N 0.274 120.804 120.570 -0.067 0.000 2.286 78 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 78 I C 2.022 178.099 176.117 -0.066 0.000 1.104 78 I CA 0.832 62.078 61.300 -0.089 0.000 1.397 78 I CB -0.160 37.723 38.000 -0.196 0.000 1.072 78 I HN 0.084 nan 8.210 nan 0.000 0.417 79 L N 0.483 121.663 121.223 -0.072 0.000 2.109 79 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 79 L C 2.507 179.356 176.870 -0.036 0.000 1.086 79 L CA 1.264 56.060 54.840 -0.073 0.000 0.760 79 L CB -0.460 41.541 42.059 -0.098 0.000 0.910 79 L HN 0.137 nan 8.230 nan 0.000 0.437 80 K N 0.769 121.157 120.400 -0.020 0.000 2.103 80 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 80 K C 1.946 178.539 176.600 -0.012 0.000 1.048 80 K CA 1.725 58.003 56.287 -0.015 0.000 0.930 80 K CB -0.021 32.478 32.500 -0.002 0.000 0.716 80 K HN 0.385 nan 8.250 nan 0.000 0.444 81 K N -0.487 119.906 120.400 -0.011 0.000 2.459 81 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 81 K C 0.053 176.652 176.600 -0.001 0.000 1.030 81 K CA 0.605 56.890 56.287 -0.005 0.000 1.026 81 K CB 0.298 32.797 32.500 -0.002 0.000 0.809 81 K HN -0.046 nan 8.250 nan 0.000 0.504 82 N N 1.402 120.099 118.700 -0.005 0.000 2.791 82 N HA 0.157 4.897 4.740 -0.000 0.000 0.265 82 N C -2.528 172.986 175.510 0.006 0.000 1.580 82 N CA -1.283 51.769 53.050 0.004 0.000 0.809 82 N CB 1.752 40.245 38.487 0.010 0.000 1.178 82 N HN -0.041 nan 8.380 nan 0.000 0.499 83 P HA -0.047 nan 4.420 nan 0.000 0.225 83 P C 0.551 177.862 177.300 0.019 0.000 1.148 83 P CA 1.033 64.135 63.100 0.005 0.000 0.779 83 P CB 0.485 32.183 31.700 -0.003 0.000 0.780 84 D N -1.259 119.154 120.400 0.020 0.000 2.219 84 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 84 D C 1.799 178.126 176.300 0.045 0.000 0.970 84 D CA 0.808 54.822 54.000 0.022 0.000 0.851 84 D CB -0.728 40.080 40.800 0.014 0.000 0.943 84 D HN 0.034 nan 8.370 nan 0.000 0.488 85 V N 0.234 120.188 119.914 0.067 0.000 2.809 85 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 85 V C 2.214 178.444 176.094 0.226 0.000 1.080 85 V CA 0.935 63.314 62.300 0.133 0.000 1.102 85 V CB -0.300 31.582 31.823 0.098 0.000 0.705 85 V HN 0.318 nan 8.190 nan 0.000 0.475 86 C N 0.078 119.467 119.300 0.148 0.000 2.485 86 C HA 0.427 4.887 4.460 -0.000 0.000 0.277 86 C C 1.694 176.718 174.990 0.057 0.000 1.376 86 C CA -0.543 58.561 59.018 0.144 0.000 1.759 86 C CB -1.033 26.735 27.740 0.045 0.000 1.970 86 C HN 0.504 nan 8.230 nan 0.000 0.509 87 A N 0.555 123.402 122.820 0.045 0.000 2.462 87 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 87 A C 0.706 178.321 177.584 0.053 0.000 1.076 87 A CA -0.234 51.826 52.037 0.038 0.000 0.773 87 A CB -0.064 18.949 19.000 0.022 0.000 1.010 87 A HN 0.432 nan 8.150 nan 0.000 0.493 88 F N 2.559 122.481 119.950 -0.048 0.000 2.014 88 F HA 0.006 4.533 4.527 -0.000 0.000 0.295 88 F C 1.438 177.214 175.800 -0.040 0.000 1.145 88 F CA 2.658 60.626 58.000 -0.053 0.000 1.178 88 F CB 0.021 38.985 39.000 -0.060 0.000 0.972 88 F HN 0.346 nan 8.300 nan 0.000 0.476 89 V N -0.825 118.906 119.914 -0.305 0.000 3.623 89 V HA 0.126 4.246 4.120 -0.000 0.000 0.283 89 V C 0.976 177.020 176.094 -0.083 0.000 1.643 89 V CA 0.298 62.373 62.300 -0.375 0.000 1.121 89 V CB 0.109 31.555 31.823 -0.629 0.000 0.933 89 V HN 0.290 nan 8.190 nan 0.000 0.420 90 E N 0.518 120.730 120.200 0.021 0.000 2.160 90 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 90 E C 0.553 177.157 176.600 0.006 0.000 0.991 90 E CA 1.523 57.945 56.400 0.036 0.000 0.810 90 E CB 0.261 29.994 29.700 0.055 0.000 0.742 90 E HN 0.404 nan 8.360 nan 0.000 0.466 91 V N 0.714 120.621 119.914 -0.012 0.000 2.841 91 V HA 0.326 4.445 4.120 -0.000 0.000 0.310 91 V C -2.481 173.597 176.094 -0.026 0.000 1.090 91 V CA -2.724 59.568 62.300 -0.013 0.000 0.930 91 V CB 2.157 33.979 31.823 -0.003 0.000 1.014 91 V HN -0.047 nan 8.190 nan 0.000 0.425 92 P HA 0.196 nan 4.420 nan 0.000 0.271 92 P C -0.109 177.180 177.300 -0.018 0.000 1.238 92 P CA 0.496 63.580 63.100 -0.026 0.000 0.794 92 P CB 1.076 32.764 31.700 -0.019 0.000 0.959 93 S N -2.072 113.618 115.700 -0.016 0.000 2.298 93 S HA -0.019 4.451 4.470 -0.000 0.000 0.249 93 S C 1.533 176.133 174.600 0.001 0.000 0.952 93 S CA -0.378 57.821 58.200 -0.002 0.000 1.557 93 S CB -0.903 62.301 63.200 0.007 0.000 1.218 93 S HN 0.282 nan 8.310 nan 0.000 0.613 94 L N 2.437 123.655 121.223 -0.008 0.000 1.997 94 L HA -0.278 4.062 4.340 -0.000 0.000 0.227 94 L C 1.991 178.858 176.870 -0.005 0.000 1.087 94 L CA 2.747 57.583 54.840 -0.008 0.000 0.797 94 L CB -0.702 41.348 42.059 -0.015 0.000 0.902 94 L HN 0.309 nan 8.230 nan 0.000 0.441 95 D N -0.319 120.077 120.400 -0.007 0.000 2.133 95 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 95 D C 2.110 178.411 176.300 0.000 0.000 1.001 95 D CA 1.613 55.609 54.000 -0.007 0.000 0.844 95 D CB -0.214 40.581 40.800 -0.008 0.000 0.944 95 D HN 0.529 nan 8.370 nan 0.000 0.447 96 A N 0.810 123.635 122.820 0.009 0.000 1.908 96 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 96 A C 2.194 179.793 177.584 0.026 0.000 1.181 96 A CA 1.754 53.803 52.037 0.020 0.000 0.627 96 A CB -0.494 18.521 19.000 0.026 0.000 0.818 96 A HN 0.170 nan 8.150 nan 0.000 0.445 97 R N -0.811 119.704 120.500 0.024 0.000 2.073 97 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 97 R C 2.400 178.699 176.300 -0.001 0.000 1.134 97 R CA 1.425 57.540 56.100 0.025 0.000 0.952 97 R CB -0.331 29.986 30.300 0.028 0.000 0.850 97 R HN 0.525 nan 8.270 nan 0.000 0.433 98 Q N 0.224 120.017 119.800 -0.012 0.000 2.181 98 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 98 Q C 2.103 178.082 176.000 -0.036 0.000 0.980 98 Q CA 1.752 57.537 55.803 -0.031 0.000 0.862 98 Q CB -0.245 28.473 28.738 -0.034 0.000 0.905 98 Q HN 0.394 nan 8.270 nan 0.000 0.429 99 A N 0.363 123.170 122.820 -0.021 0.000 1.929 99 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 99 A C 2.179 179.745 177.584 -0.030 0.000 1.176 99 A CA 1.013 53.039 52.037 -0.018 0.000 0.628 99 A CB -0.378 18.623 19.000 0.002 0.000 0.816 99 A HN 0.262 nan 8.150 nan 0.000 0.444 100 M N -1.054 118.531 119.600 -0.026 0.000 2.067 100 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 100 M C 2.065 178.237 176.300 -0.214 0.000 1.069 100 M CA 1.405 56.649 55.300 -0.093 0.000 1.117 100 M CB -0.531 32.059 32.600 -0.017 0.000 1.334 100 M HN 0.350 nan 8.290 nan 0.000 0.407 101 L N 0.496 121.634 121.223 -0.141 0.000 1.990 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 101 L C 2.743 179.552 176.870 -0.103 0.000 1.072 101 L CA 2.294 57.061 54.840 -0.121 0.000 0.755 101 L CB -1.345 40.672 42.059 -0.068 0.000 0.889 101 L HN 0.314 nan 8.230 nan 0.000 0.432 102 A N -1.787 120.983 122.820 -0.084 0.000 2.093 102 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 102 A C 2.187 179.731 177.584 -0.067 0.000 1.162 102 A CA 1.981 53.975 52.037 -0.072 0.000 0.655 102 A CB -0.379 18.586 19.000 -0.058 0.000 0.805 102 A HN 0.388 nan 8.150 nan 0.000 0.461 103 M N -2.425 117.123 119.600 -0.086 0.000 2.738 103 M HA 0.111 4.591 4.480 -0.000 0.000 0.256 103 M C 2.015 178.257 176.300 -0.097 0.000 1.253 103 M CA 1.387 56.643 55.300 -0.074 0.000 1.223 103 M CB -1.024 31.544 32.600 -0.054 0.000 1.263 103 M HN 0.456 nan 8.290 nan 0.000 0.521 104 E N 0.758 120.833 120.200 -0.209 0.000 2.028 104 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 104 E C 1.969 178.525 176.600 -0.073 0.000 0.984 104 E CA 1.282 57.559 56.400 -0.206 0.000 0.800 104 E CB -0.282 29.105 29.700 -0.522 0.000 0.758 104 E HN 0.128 nan 8.360 nan 0.000 0.448 105 V N 1.534 121.416 119.914 -0.053 0.000 2.250 105 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 105 V C -0.706 175.465 176.094 0.128 0.000 1.060 105 V CA 2.580 64.923 62.300 0.071 0.000 1.030 105 V CB -1.625 30.266 31.823 0.113 0.000 0.643 105 V HN 0.312 nan 8.190 nan 0.000 0.445 106 P HA -0.106 nan 4.420 nan 0.000 0.216 106 P C 1.805 179.135 177.300 0.050 0.000 1.153 106 P CA 1.241 64.357 63.100 0.026 0.000 0.844 106 P CB -0.119 31.551 31.700 -0.050 0.000 0.787 107 R N -0.018 120.499 120.500 0.028 0.000 2.103 107 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 107 R C 2.236 178.571 176.300 0.057 0.000 1.132 107 R CA 1.676 57.797 56.100 0.035 0.000 0.925 107 R CB -1.226 29.091 30.300 0.030 0.000 0.842 107 R HN 0.149 nan 8.270 nan 0.000 0.430 108 L N 0.203 121.467 121.223 0.067 0.000 2.013 108 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 108 L C 2.725 179.647 176.870 0.086 0.000 1.073 108 L CA 1.538 56.425 54.840 0.077 0.000 0.753 108 L CB -0.612 41.497 42.059 0.083 0.000 0.890 108 L HN 0.408 nan 8.230 nan 0.000 0.432 109 A N 0.143 123.042 122.820 0.131 0.000 1.873 109 A HA -0.334 3.985 4.320 -0.000 0.000 0.218 109 A C 2.350 180.000 177.584 0.111 0.000 1.193 109 A CA 2.430 54.568 52.037 0.168 0.000 0.629 109 A CB -0.648 18.589 19.000 0.396 0.000 0.826 109 A HN 0.414 nan 8.150 nan 0.000 0.447 110 K N -0.303 120.151 120.400 0.090 0.000 2.063 110 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 110 K C 2.094 178.720 176.600 0.042 0.000 1.048 110 K CA 1.867 58.188 56.287 0.056 0.000 0.928 110 K CB -0.203 32.318 32.500 0.036 0.000 0.713 110 K HN 0.662 nan 8.250 nan 0.000 0.442 111 E N -0.125 120.100 120.200 0.042 0.000 2.051 111 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 111 E C 1.834 178.445 176.600 0.018 0.000 0.991 111 E CA 1.064 57.483 56.400 0.031 0.000 0.799 111 E CB -0.178 29.543 29.700 0.034 0.000 0.748 111 E HN 0.440 nan 8.360 nan 0.000 0.449 112 A N 1.307 124.137 122.820 0.017 0.000 1.883 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 112 A C 2.411 179.984 177.584 -0.018 0.000 1.186 112 A CA 2.132 54.161 52.037 -0.013 0.000 0.624 112 A CB -0.901 18.092 19.000 -0.012 0.000 0.822 112 A HN 0.429 nan 8.150 nan 0.000 0.444 113 A N -0.875 121.947 122.820 0.004 0.000 2.015 113 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 113 A C 1.886 179.479 177.584 0.015 0.000 1.163 113 A CA 1.425 53.462 52.037 0.001 0.000 0.646 113 A CB -0.362 18.648 19.000 0.017 0.000 0.806 113 A HN 0.489 nan 8.150 nan 0.000 0.448 114 E N 0.534 120.748 120.200 0.022 0.000 2.110 114 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 114 E C 1.847 178.464 176.600 0.029 0.000 0.988 114 E CA 1.310 57.728 56.400 0.031 0.000 0.804 114 E CB -0.235 29.482 29.700 0.027 0.000 0.745 114 E HN 0.672 nan 8.360 nan 0.000 0.458 115 K N 0.475 120.881 120.400 0.010 0.000 2.062 115 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 115 K C 2.208 178.815 176.600 0.011 0.000 1.051 115 K CA 0.994 57.283 56.287 0.004 0.000 0.941 115 K CB -0.097 32.389 32.500 -0.023 0.000 0.719 115 K HN 0.019 nan 8.250 nan 0.000 0.440 116 A N 1.750 124.568 122.820 -0.003 0.000 1.877 116 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 116 A C 2.035 179.657 177.584 0.064 0.000 1.186 116 A CA 1.294 53.327 52.037 -0.007 0.000 0.620 116 A CB -0.474 18.492 19.000 -0.057 0.000 0.822 116 A HN 0.102 nan 8.150 nan 0.000 0.443 117 I N 0.042 120.667 120.570 0.092 0.000 2.361 117 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 117 I C 2.523 178.781 176.117 0.235 0.000 1.133 117 I CA 1.791 63.226 61.300 0.224 0.000 1.413 117 I CB -1.491 36.620 38.000 0.185 0.000 1.073 117 I HN 0.589 nan 8.210 nan 0.000 0.424 118 Q N 0.960 120.837 119.800 0.128 0.000 2.049 118 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 118 Q C 2.275 178.332 176.000 0.094 0.000 0.971 118 Q CA 1.507 57.362 55.803 0.087 0.000 0.833 118 Q CB -0.022 28.746 28.738 0.048 0.000 0.896 118 Q HN 0.480 nan 8.270 nan 0.000 0.434 119 E N -0.502 119.755 120.200 0.095 0.000 2.085 119 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 119 E C 1.590 178.287 176.600 0.162 0.000 0.994 119 E CA 1.329 57.782 56.400 0.088 0.000 0.801 119 E CB -0.309 29.427 29.700 0.059 0.000 0.743 119 E HN 0.527 nan 8.360 nan 0.000 0.453 120 W N 0.972 122.257 121.300 -0.024 0.000 2.335 120 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 120 W C 1.275 177.782 176.519 -0.020 0.000 1.213 120 W CA 2.657 59.989 57.345 -0.022 0.000 1.274 120 W CB -0.691 28.758 29.460 -0.018 0.000 1.148 120 W HN 0.275 nan 8.180 nan 0.000 0.498 121 G N 1.106 109.934 108.800 0.045 0.000 2.256 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.272 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.272 121 G C -0.075 174.586 174.900 -0.397 0.000 1.076 121 G CA 0.367 45.382 45.100 -0.141 0.000 0.882 121 G HN 0.385 nan 8.290 nan 0.000 0.497 122 Q N -0.857 118.562 119.800 -0.636 0.000 2.605 122 Q HA 0.661 5.001 4.340 -0.000 0.000 0.296 122 Q C -0.032 175.665 176.000 -0.506 0.000 1.056 122 Q CA -0.499 54.766 55.803 -0.898 0.000 0.778 122 Q CB 1.390 28.906 28.738 -2.036 0.000 1.497 122 Q HN 0.387 nan 8.270 nan 0.000 0.443 123 S N 0.171 115.649 115.700 -0.371 0.000 2.505 123 S HA 0.094 4.564 4.470 -0.000 0.000 0.276 123 S C 0.790 175.413 174.600 0.039 0.000 1.274 123 S CA -0.069 58.058 58.200 -0.122 0.000 1.053 123 S CB 0.280 63.423 63.200 -0.095 0.000 0.919 123 S HN 0.435 nan 8.310 nan 0.000 0.490 124 K N 2.468 122.945 120.400 0.127 0.000 2.442 124 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 124 K C 1.860 178.562 176.600 0.169 0.000 1.044 124 K CA 1.357 57.775 56.287 0.218 0.000 0.941 124 K CB -0.121 32.466 32.500 0.144 0.000 0.759 124 K HN 0.760 nan 8.250 nan 0.000 0.472 125 S N -0.730 115.028 115.700 0.097 0.000 2.561 125 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 125 S C 1.889 176.520 174.600 0.051 0.000 0.977 125 S CA 0.482 58.710 58.200 0.046 0.000 0.926 125 S CB 0.249 63.436 63.200 -0.022 0.000 0.769 125 S HN 0.351 nan 8.310 nan 0.000 0.533 126 G N 1.472 110.355 108.800 0.138 0.000 2.551 126 G HA2 0.220 4.180 3.960 -0.000 0.000 0.216 126 G HA3 0.220 4.180 3.960 -0.000 0.000 0.216 126 G C 0.505 175.569 174.900 0.274 0.000 1.137 126 G CA -0.303 44.916 45.100 0.197 0.000 0.798 126 G HN 0.551 nan 8.290 nan 0.000 0.536 127 I N 2.623 123.360 120.570 0.279 0.000 2.578 127 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 127 I C 1.955 178.146 176.117 0.123 0.000 1.126 127 I CA 0.213 61.602 61.300 0.149 0.000 1.380 127 I CB 1.257 39.306 38.000 0.083 0.000 1.408 127 I HN 0.123 nan 8.210 nan 0.000 0.532 128 T N 1.494 116.141 114.554 0.155 0.000 3.044 128 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 128 T C 0.454 175.194 174.700 0.067 0.000 1.073 128 T CA 0.464 62.665 62.100 0.168 0.000 1.125 128 T CB -0.004 69.050 68.868 0.310 0.000 0.908 128 T HN 0.522 nan 8.240 nan 0.000 0.480 129 H N -0.015 119.056 119.070 0.001 0.000 2.768 129 H HA 0.715 5.271 4.556 -0.000 0.000 0.371 129 H C -1.210 174.108 175.328 -0.017 0.000 1.151 129 H CA -1.319 54.727 56.048 -0.004 0.000 1.165 129 H CB 1.805 31.557 29.762 -0.016 0.000 1.722 129 H HN 0.099 nan 8.280 nan 0.000 0.543 130 L N 3.820 125.105 121.223 0.105 0.000 2.404 130 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 130 L C -1.360 175.555 176.870 0.075 0.000 0.980 130 L CA -0.432 54.450 54.840 0.070 0.000 0.836 130 L CB 0.640 42.735 42.059 0.060 0.000 1.238 130 L HN 0.695 nan 8.230 nan 0.000 0.408 131 I N 5.698 126.293 120.570 0.042 0.000 2.355 131 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 131 I C -1.036 175.080 176.117 -0.003 0.000 0.999 131 I CA -0.446 60.856 61.300 0.004 0.000 1.163 131 I CB 1.718 39.687 38.000 -0.050 0.000 1.316 131 I HN 0.484 nan 8.210 nan 0.000 0.454 132 F N 7.592 127.461 119.950 -0.135 0.000 2.467 132 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 132 F C -0.501 175.099 175.800 -0.332 0.000 1.123 132 F CA -0.726 57.182 58.000 -0.153 0.000 0.964 132 F CB 1.158 40.126 39.000 -0.054 0.000 1.136 132 F HN 0.463 nan 8.300 nan 0.000 0.447 133 C N 5.317 124.101 119.300 -0.860 0.000 2.498 133 C HA 0.886 5.346 4.460 -0.000 0.000 0.316 133 C C -0.879 173.780 174.990 -0.551 0.000 1.209 133 C CA -0.104 58.537 59.018 -0.628 0.000 1.518 133 C CB 0.557 28.008 27.740 -0.481 0.000 2.147 133 C HN 0.933 nan 8.230 nan 0.000 0.483 134 S N 2.882 118.475 115.700 -0.178 0.000 2.543 134 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 134 S C 0.696 175.366 174.600 0.116 0.000 1.149 134 S CA 0.105 58.335 58.200 0.050 0.000 0.866 134 S CB 1.547 64.987 63.200 0.401 0.000 1.111 134 S HN 0.853 nan 8.310 nan 0.000 0.457 135 T N 2.526 117.101 114.554 0.034 0.000 2.653 135 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 135 T C 0.953 175.724 174.700 0.118 0.000 1.035 135 T CA 2.235 64.346 62.100 0.019 0.000 1.154 135 T CB -0.551 68.281 68.868 -0.060 0.000 0.862 135 T HN 1.031 nan 8.240 nan 0.000 0.441 136 T N -1.878 112.766 114.554 0.150 0.000 2.864 136 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 136 T C -0.962 173.790 174.700 0.087 0.000 1.166 136 T CA -0.877 61.301 62.100 0.131 0.000 1.007 136 T CB 2.419 71.308 68.868 0.035 0.000 1.219 136 T HN -0.054 nan 8.240 nan 0.000 0.506 137 T N 1.670 116.135 114.554 -0.148 0.000 2.886 137 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 137 T C -1.649 172.897 174.700 -0.257 0.000 1.012 137 T CA -1.827 60.054 62.100 -0.365 0.000 0.982 137 T CB 1.586 69.748 68.868 -1.177 0.000 1.018 137 T HN 0.556 nan 8.240 nan 0.000 0.451 138 P HA 0.143 nan 4.420 nan 0.000 0.217 138 P C -0.243 176.974 177.300 -0.137 0.000 1.154 138 P CA 0.976 63.998 63.100 -0.131 0.000 0.841 138 P CB 0.483 32.124 31.700 -0.099 0.000 0.788 139 D N -0.893 119.407 120.400 -0.167 0.000 2.846 139 D HA 0.516 5.156 4.640 -0.000 0.000 0.273 139 D C -0.582 175.614 176.300 -0.172 0.000 1.145 139 D CA -0.400 53.514 54.000 -0.144 0.000 1.091 139 D CB 0.586 41.318 40.800 -0.112 0.000 1.364 139 D HN -0.148 nan 8.370 nan 0.000 0.613 140 L N 1.430 122.568 121.223 -0.142 0.000 2.439 140 L HA 0.369 4.709 4.340 -0.000 0.000 0.270 140 L C -2.159 174.608 176.870 -0.171 0.000 0.972 140 L CA -1.226 53.526 54.840 -0.146 0.000 0.836 140 L CB 1.219 43.209 42.059 -0.116 0.000 1.255 140 L HN 0.176 nan 8.230 nan 0.000 0.404 141 P HA 0.248 nan 4.420 nan 0.000 0.269 141 P C 0.206 177.425 177.300 -0.134 0.000 1.215 141 P CA -0.320 62.655 63.100 -0.208 0.000 0.780 141 P CB 0.824 32.263 31.700 -0.436 0.000 0.898 142 G N 0.128 108.858 108.800 -0.118 0.000 2.570 142 G HA2 0.313 4.273 3.960 -0.000 0.000 0.276 142 G HA3 0.313 4.273 3.960 -0.000 0.000 0.276 142 G C 1.088 175.895 174.900 -0.155 0.000 1.346 142 G CA -0.027 44.911 45.100 -0.270 0.000 1.034 142 G HN 0.569 nan 8.290 nan 0.000 0.512 143 A N -0.420 122.244 122.820 -0.260 0.000 2.019 143 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 143 A C 2.034 179.281 177.584 -0.562 0.000 1.164 143 A CA 2.106 53.909 52.037 -0.390 0.000 0.644 143 A CB -0.551 18.135 19.000 -0.524 0.000 0.805 143 A HN 0.755 nan 8.150 nan 0.000 0.449 144 D N -0.619 119.657 120.400 -0.207 0.000 2.104 144 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 144 D C 1.836 178.110 176.300 -0.044 0.000 0.994 144 D CA 1.581 55.525 54.000 -0.093 0.000 0.830 144 D CB -0.718 40.199 40.800 0.195 0.000 0.959 144 D HN 0.484 nan 8.370 nan 0.000 0.452 145 F N 1.781 121.679 119.950 -0.086 0.000 2.113 145 F HA -0.107 4.420 4.527 0.000 0.000 0.297 145 F C 2.424 178.167 175.800 -0.096 0.000 1.103 145 F CA 1.374 59.332 58.000 -0.070 0.000 1.248 145 F CB -0.096 38.869 39.000 -0.059 0.000 0.999 145 F HN -0.213 nan 8.300 nan 0.000 0.475 146 E N 0.239 120.439 120.200 0.001 0.000 2.118 146 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 146 E C 2.191 178.671 176.600 -0.200 0.000 0.992 146 E CA 1.532 57.880 56.400 -0.086 0.000 0.804 146 E CB -0.526 29.146 29.700 -0.047 0.000 0.741 146 E HN 0.329 nan 8.360 nan 0.000 0.458 147 V N 0.287 120.066 119.914 -0.226 0.000 2.453 147 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 147 V C 2.232 178.247 176.094 -0.131 0.000 1.048 147 V CA 1.539 63.752 62.300 -0.144 0.000 1.049 147 V CB -0.779 30.990 31.823 -0.090 0.000 0.672 147 V HN 0.349 nan 8.190 nan 0.000 0.457 148 A N -0.041 122.659 122.820 -0.201 0.000 1.972 148 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 148 A C 2.218 179.656 177.584 -0.244 0.000 1.169 148 A CA 2.139 54.055 52.037 -0.201 0.000 0.635 148 A CB -0.386 18.468 19.000 -0.245 0.000 0.810 148 A HN 0.445 nan 8.150 nan 0.000 0.446 149 K N -0.414 119.771 120.400 -0.358 0.000 1.991 149 K HA 0.008 4.327 4.320 -0.000 0.000 0.207 149 K C 1.611 178.124 176.600 -0.144 0.000 1.045 149 K CA 1.116 57.231 56.287 -0.287 0.000 0.937 149 K CB -0.606 31.695 32.500 -0.332 0.000 0.720 149 K HN 0.259 nan 8.250 nan 0.000 0.438 150 L N 0.787 121.940 121.223 -0.116 0.000 2.081 150 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 150 L C 2.064 178.912 176.870 -0.038 0.000 1.080 150 L CA 1.565 56.371 54.840 -0.058 0.000 0.754 150 L CB -0.642 41.393 42.059 -0.040 0.000 0.893 150 L HN 0.195 nan 8.230 nan 0.000 0.433 151 L N -0.981 120.217 121.223 -0.043 0.000 2.492 151 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 151 L C 1.406 178.269 176.870 -0.011 0.000 1.132 151 L CA 0.523 55.354 54.840 -0.014 0.000 0.850 151 L CB -0.627 41.431 42.059 -0.003 0.000 0.966 151 L HN 0.541 nan 8.230 nan 0.000 0.454 152 G N 0.798 109.576 108.800 -0.037 0.000 2.249 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 152 G C 0.105 175.004 174.900 -0.002 0.000 1.036 152 G CA -0.186 44.900 45.100 -0.025 0.000 0.824 152 G HN 0.087 nan 8.290 nan 0.000 0.504 153 L N -0.230 120.985 121.223 -0.015 0.000 2.473 153 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 153 L C 1.270 178.166 176.870 0.043 0.000 1.215 153 L CA -0.928 53.927 54.840 0.025 0.000 0.823 153 L CB 0.119 42.180 42.059 0.003 0.000 1.099 153 L HN 0.420 nan 8.230 nan 0.000 0.483 154 H N 4.515 123.580 119.070 -0.009 0.000 2.928 154 H HA 0.043 4.599 4.556 -0.000 0.000 0.338 154 H C -1.437 173.880 175.328 -0.019 0.000 1.047 154 H CA -0.864 55.180 56.048 -0.007 0.000 1.435 154 H CB 0.655 30.421 29.762 0.006 0.000 1.428 154 H HN 0.337 nan 8.280 nan 0.000 0.590 155 P HA -0.121 nan 4.420 nan 0.000 0.223 155 P C 0.383 177.567 177.300 -0.195 0.000 1.144 155 P CA 1.053 63.985 63.100 -0.280 0.000 0.783 155 P CB 0.443 31.976 31.700 -0.279 0.000 0.771 156 S N -0.633 114.934 115.700 -0.222 0.000 2.605 156 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 156 S C 0.797 175.414 174.600 0.028 0.000 0.958 156 S CA -0.341 57.853 58.200 -0.010 0.000 0.919 156 S CB -0.350 62.926 63.200 0.127 0.000 0.780 156 S HN -0.050 nan 8.310 nan 0.000 0.507 157 V N 3.336 123.261 119.914 0.018 0.000 2.540 157 V HA 0.013 4.133 4.120 -0.000 0.000 0.297 157 V C 0.435 176.487 176.094 -0.069 0.000 1.024 157 V CA 0.134 62.424 62.300 -0.017 0.000 1.105 157 V CB 0.191 32.017 31.823 0.006 0.000 0.938 157 V HN 0.323 nan 8.190 nan 0.000 0.482 158 K N 6.637 126.924 120.400 -0.188 0.000 2.310 158 K HA 0.368 4.688 4.320 -0.000 0.000 0.290 158 K C -0.041 176.525 176.600 -0.057 0.000 1.077 158 K CA -0.186 56.001 56.287 -0.167 0.000 0.922 158 K CB 0.585 32.874 32.500 -0.351 0.000 1.057 158 K HN 0.586 nan 8.250 nan 0.000 0.479 159 R N 1.393 121.900 120.500 0.011 0.000 2.536 159 R HA 0.582 4.922 4.340 -0.000 0.000 0.279 159 R C -0.602 175.741 176.300 0.072 0.000 1.001 159 R CA -1.016 55.118 56.100 0.057 0.000 1.027 159 R CB 1.313 31.663 30.300 0.082 0.000 1.096 159 R HN 0.187 nan 8.270 nan 0.000 0.502 160 V N 0.546 120.506 119.914 0.076 0.000 2.697 160 V HA 0.377 4.497 4.120 -0.000 0.000 0.296 160 V C -0.171 175.932 176.094 0.016 0.000 1.140 160 V CA -1.058 61.275 62.300 0.054 0.000 0.921 160 V CB 1.961 33.801 31.823 0.028 0.000 1.036 160 V HN 1.001 nan 8.190 nan 0.000 0.438 161 G N 1.930 110.738 108.800 0.013 0.000 2.356 161 G HA2 0.608 4.567 3.960 -0.000 0.000 0.322 161 G HA3 0.608 4.567 3.960 -0.000 0.000 0.322 161 G C -0.492 174.066 174.900 -0.569 0.000 1.125 161 G CA -0.591 44.330 45.100 -0.298 0.000 0.885 161 G HN 1.302 nan 8.290 nan 0.000 0.467 162 V N 1.714 121.124 119.914 -0.840 0.000 2.266 162 V HA 0.711 4.830 4.120 -0.000 0.000 0.271 162 V C -1.227 174.462 176.094 -0.675 0.000 1.032 162 V CA -1.146 60.745 62.300 -0.681 0.000 0.806 162 V CB -0.543 30.831 31.823 -0.748 0.000 1.052 162 V HN 0.377 nan 8.190 nan 0.000 0.449 163 F N 2.937 122.947 119.950 0.100 0.000 2.425 163 F HA 0.620 5.146 4.527 -0.000 0.000 0.331 163 F C 1.110 177.033 175.800 0.205 0.000 1.085 163 F CA -0.623 57.454 58.000 0.128 0.000 1.028 163 F CB 1.526 40.586 39.000 0.101 0.000 1.177 163 F HN 0.605 nan 8.300 nan 0.000 0.487 164 Q N 0.305 120.272 119.800 0.278 0.000 2.453 164 Q HA -0.274 4.066 4.340 -0.000 0.000 0.294 164 Q C 0.089 176.126 176.000 0.062 0.000 1.295 164 Q CA 0.566 56.452 55.803 0.139 0.000 0.853 164 Q CB -1.419 27.387 28.738 0.114 0.000 1.193 164 Q HN 0.774 nan 8.270 nan 0.000 0.461 165 H N -1.131 117.852 119.070 -0.145 0.000 2.439 165 H HA 0.327 4.883 4.556 -0.000 0.000 0.299 165 H C 1.358 176.352 175.328 -0.557 0.000 1.033 165 H CA 1.666 57.522 56.048 -0.321 0.000 1.348 165 H CB 0.678 30.180 29.762 -0.432 0.000 1.449 165 H HN 0.604 nan 8.280 nan 0.000 0.544 166 G N -1.164 107.444 108.800 -0.320 0.000 2.498 166 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.651 166 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.651 166 G C 1.007 175.669 174.900 -0.398 0.000 1.284 166 G CA -0.443 44.478 45.100 -0.298 0.000 0.950 166 G HN 0.331 nan 8.290 nan 0.000 0.511 167 C N 0.151 119.318 119.300 -0.221 0.000 2.400 167 C HA -0.026 4.434 4.460 -0.000 0.000 0.291 167 C C 2.381 177.142 174.990 -0.382 0.000 1.372 167 C CA 1.910 60.754 59.018 -0.291 0.000 1.800 167 C CB -2.111 25.517 27.740 -0.187 0.000 1.869 167 C HN 0.807 nan 8.230 nan 0.000 0.533 168 F N 1.022 120.890 119.950 -0.137 0.000 2.773 168 F HA 0.514 5.041 4.527 -0.000 0.000 0.304 168 F C 1.723 177.465 175.800 -0.097 0.000 1.129 168 F CA -0.202 57.726 58.000 -0.119 0.000 1.378 168 F CB -1.070 37.922 39.000 -0.012 0.000 1.095 168 F HN 0.034 nan 8.300 nan 0.000 0.565 169 A N 1.419 124.038 122.820 -0.335 0.000 1.969 169 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 169 A C 2.501 179.991 177.584 -0.157 0.000 1.169 169 A CA 1.306 53.190 52.037 -0.255 0.000 0.635 169 A CB -1.576 17.213 19.000 -0.351 0.000 0.810 169 A HN 0.518 nan 8.150 nan 0.000 0.445 170 G N -0.631 108.063 108.800 -0.176 0.000 2.462 170 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 170 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 170 G C 1.353 176.261 174.900 0.013 0.000 1.121 170 G CA 1.356 46.356 45.100 -0.167 0.000 0.758 170 G HN 0.676 nan 8.290 nan 0.000 0.559 171 G N 0.409 109.215 108.800 0.010 0.000 2.447 171 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 171 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 171 G C 1.967 176.872 174.900 0.008 0.000 1.184 171 G CA 1.714 46.819 45.100 0.009 0.000 0.813 171 G HN 0.490 nan 8.290 nan 0.000 0.540 172 T N -0.388 114.204 114.554 0.064 0.000 2.822 172 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 172 T C 2.182 176.864 174.700 -0.030 0.000 1.064 172 T CA 1.382 63.511 62.100 0.049 0.000 1.131 172 T CB -0.489 68.493 68.868 0.189 0.000 0.858 172 T HN -0.013 nan 8.240 nan 0.000 0.483 173 V N 0.835 120.720 119.914 -0.048 0.000 2.427 173 V HA 0.051 4.171 4.120 -0.000 0.000 0.248 173 V C 2.549 178.615 176.094 -0.047 0.000 1.051 173 V CA 1.297 63.556 62.300 -0.069 0.000 1.048 173 V CB -0.431 31.352 31.823 -0.067 0.000 0.666 173 V HN 0.540 nan 8.190 nan 0.000 0.456 174 L N -0.577 120.629 121.223 -0.028 0.000 2.179 174 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 174 L C 2.594 179.418 176.870 -0.077 0.000 1.096 174 L CA 1.376 56.178 54.840 -0.063 0.000 0.779 174 L CB -0.576 41.444 42.059 -0.066 0.000 0.922 174 L HN 0.274 nan 8.230 nan 0.000 0.443 175 R N 0.505 120.958 120.500 -0.079 0.000 2.096 175 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 175 R C 2.219 178.465 176.300 -0.091 0.000 1.127 175 R CA 1.429 57.469 56.100 -0.100 0.000 0.968 175 R CB -0.065 30.172 30.300 -0.106 0.000 0.861 175 R HN 0.261 nan 8.270 nan 0.000 0.440 176 M N -0.320 119.233 119.600 -0.078 0.000 2.134 176 M HA 0.018 4.498 4.480 -0.000 0.000 0.262 176 M C 2.494 178.743 176.300 -0.084 0.000 1.076 176 M CA 1.536 56.792 55.300 -0.074 0.000 1.143 176 M CB -0.232 32.326 32.600 -0.069 0.000 1.346 176 M HN 0.303 nan 8.290 nan 0.000 0.421 177 A N 0.857 123.624 122.820 -0.089 0.000 1.903 177 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 177 A C 2.141 179.660 177.584 -0.109 0.000 1.191 177 A CA 2.343 54.318 52.037 -0.104 0.000 0.638 177 A CB -0.878 18.058 19.000 -0.106 0.000 0.823 177 A HN 0.481 nan 8.150 nan 0.000 0.451 178 K N -0.671 119.674 120.400 -0.091 0.000 2.001 178 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 178 K C 1.408 177.947 176.600 -0.100 0.000 1.050 178 K CA 2.023 58.261 56.287 -0.081 0.000 0.934 178 K CB -0.331 32.127 32.500 -0.068 0.000 0.718 178 K HN 0.420 nan 8.250 nan 0.000 0.443 179 D N 0.584 120.923 120.400 -0.102 0.000 2.219 179 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 179 D C 1.980 178.210 176.300 -0.116 0.000 0.970 179 D CA 0.738 54.677 54.000 -0.102 0.000 0.851 179 D CB 0.053 40.801 40.800 -0.086 0.000 0.943 179 D HN 0.281 nan 8.370 nan 0.000 0.488 180 L N 0.400 121.538 121.223 -0.142 0.000 2.095 180 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 180 L C 2.435 179.132 176.870 -0.288 0.000 1.080 180 L CA 0.870 55.573 54.840 -0.228 0.000 0.759 180 L CB -0.190 41.707 42.059 -0.271 0.000 0.914 180 L HN -0.038 nan 8.230 nan 0.000 0.439 181 A N -0.323 122.367 122.820 -0.217 0.000 1.929 181 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 181 A C 2.074 179.582 177.584 -0.128 0.000 1.176 181 A CA 1.122 53.053 52.037 -0.176 0.000 0.628 181 A CB -0.242 18.682 19.000 -0.127 0.000 0.816 181 A HN 0.420 nan 8.150 nan 0.000 0.444 182 E N -0.625 119.502 120.200 -0.122 0.000 2.158 182 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 182 E C 1.167 177.701 176.600 -0.109 0.000 0.982 182 E CA 0.884 57.214 56.400 -0.117 0.000 0.823 182 E CB -0.121 29.491 29.700 -0.146 0.000 0.766 182 E HN 0.563 nan 8.360 nan 0.000 0.468 183 N N 0.706 119.342 118.700 -0.108 0.000 2.336 183 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 183 N C -0.842 174.619 175.510 -0.083 0.000 1.113 183 N CA 0.143 53.140 53.050 -0.088 0.000 0.858 183 N CB 0.410 38.855 38.487 -0.071 0.000 0.970 183 N HN -0.039 nan 8.380 nan 0.000 0.471 184 N N 0.750 119.394 118.700 -0.094 0.000 2.577 184 N HA 0.073 4.813 4.740 -0.000 0.000 0.275 184 N C -1.224 174.251 175.510 -0.060 0.000 1.091 184 N CA -0.422 52.585 53.050 -0.071 0.000 0.843 184 N CB 1.567 40.020 38.487 -0.057 0.000 1.295 184 N HN 0.160 nan 8.380 nan 0.000 0.530 185 R N 0.876 121.339 120.500 -0.061 0.000 2.473 185 R HA 0.124 4.464 4.340 -0.000 0.000 0.315 185 R C 1.049 177.339 176.300 -0.016 0.000 0.972 185 R CA 1.660 57.733 56.100 -0.044 0.000 1.047 185 R CB -0.270 29.996 30.300 -0.056 0.000 0.932 185 R HN 0.836 nan 8.270 nan 0.000 0.411 186 G N 2.348 111.147 108.800 -0.000 0.000 2.258 186 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.233 186 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.233 186 G C 0.184 175.114 174.900 0.050 0.000 1.006 186 G CA -0.053 45.064 45.100 0.029 0.000 0.620 186 G HN 0.965 nan 8.290 nan 0.000 0.511 187 A N 0.690 123.524 122.820 0.025 0.000 2.565 187 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 187 A C 0.665 178.254 177.584 0.010 0.000 1.053 187 A CA 0.752 52.805 52.037 0.025 0.000 0.755 187 A CB 0.148 19.076 19.000 -0.120 0.000 0.980 187 A HN 0.422 nan 8.150 nan 0.000 0.506 188 R N 2.290 122.820 120.500 0.049 0.000 2.422 188 R HA 0.375 4.715 4.340 -0.000 0.000 0.307 188 R C -1.343 174.908 176.300 -0.082 0.000 1.004 188 R CA -0.485 55.597 56.100 -0.031 0.000 0.882 188 R CB 1.303 31.639 30.300 0.061 0.000 1.164 188 R HN 0.487 nan 8.270 nan 0.000 0.489 189 V N 4.397 124.225 119.914 -0.143 0.000 2.432 189 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 189 V C 0.219 176.208 176.094 -0.176 0.000 1.043 189 V CA -0.862 61.370 62.300 -0.112 0.000 0.925 189 V CB 1.440 33.190 31.823 -0.122 0.000 0.985 189 V HN 0.433 nan 8.190 nan 0.000 0.466 190 L N 7.392 128.544 121.223 -0.118 0.000 2.272 190 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 190 L C -0.257 176.569 176.870 -0.073 0.000 1.045 190 L CA 0.236 54.999 54.840 -0.129 0.000 0.842 190 L CB 1.078 43.085 42.059 -0.086 0.000 1.224 190 L HN 0.454 nan 8.230 nan 0.000 0.430 191 V N 6.954 126.807 119.914 -0.101 0.000 2.406 191 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 191 V C 0.320 176.371 176.094 -0.071 0.000 1.043 191 V CA -0.233 62.019 62.300 -0.080 0.000 0.915 191 V CB 1.067 32.834 31.823 -0.093 0.000 0.988 191 V HN 0.590 nan 8.190 nan 0.000 0.466 192 I N 4.060 124.561 120.570 -0.115 0.000 2.545 192 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 192 I C -0.782 175.058 176.117 -0.462 0.000 1.040 192 I CA -0.287 60.892 61.300 -0.200 0.000 1.068 192 I CB 2.159 40.088 38.000 -0.119 0.000 1.251 192 I HN 0.495 nan 8.210 nan 0.000 0.424 193 C N 3.865 122.947 119.300 -0.362 0.000 2.344 193 C HA 0.561 5.021 4.460 -0.000 0.000 0.326 193 C C 0.235 175.042 174.990 -0.305 0.000 1.201 193 C CA -0.456 58.304 59.018 -0.429 0.000 1.410 193 C CB 0.837 28.360 27.740 -0.362 0.000 2.070 193 C HN 0.773 nan 8.230 nan 0.000 0.445 194 S N 2.886 118.381 115.700 -0.343 0.000 2.500 194 S HA 0.758 5.228 4.470 -0.000 0.000 0.301 194 S C -1.075 173.503 174.600 -0.037 0.000 1.092 194 S CA -0.304 57.843 58.200 -0.087 0.000 1.030 194 S CB 0.728 63.980 63.200 0.086 0.000 1.031 194 S HN 0.761 nan 8.310 nan 0.000 0.483 195 E N 1.561 121.758 120.200 -0.006 0.000 2.366 195 E HA 0.462 4.811 4.350 -0.000 0.000 0.278 195 E C -1.238 175.374 176.600 0.020 0.000 0.923 195 E CA -0.621 55.773 56.400 -0.010 0.000 0.761 195 E CB 2.009 31.678 29.700 -0.052 0.000 1.231 195 E HN 0.523 nan 8.360 nan 0.000 0.443 196 T N -0.393 114.171 114.554 0.016 0.000 3.105 196 T HA 0.223 4.573 4.350 -0.000 0.000 0.321 196 T C 0.414 175.146 174.700 0.053 0.000 1.135 196 T CA -0.346 61.786 62.100 0.053 0.000 1.053 196 T CB 0.927 69.814 68.868 0.032 0.000 1.133 196 T HN 0.456 nan 8.240 nan 0.000 0.463 197 T N 1.630 116.251 114.554 0.112 0.000 3.227 197 T HA 0.186 4.535 4.350 -0.000 0.000 0.257 197 T C 1.960 176.779 174.700 0.199 0.000 1.162 197 T CA 0.563 62.749 62.100 0.144 0.000 1.051 197 T CB -0.243 68.769 68.868 0.241 0.000 0.953 197 T HN 0.673 nan 8.240 nan 0.000 0.535 198 A N 0.573 123.495 122.820 0.170 0.000 2.216 198 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 198 A C 2.250 179.908 177.584 0.123 0.000 1.160 198 A CA 0.780 52.923 52.037 0.178 0.000 0.725 198 A CB -0.543 18.563 19.000 0.177 0.000 0.784 198 A HN 0.475 nan 8.150 nan 0.000 0.472 199 V N -2.011 117.956 119.914 0.088 0.000 3.523 199 V HA 0.011 4.131 4.120 -0.000 0.000 0.255 199 V C 2.023 178.155 176.094 0.062 0.000 1.226 199 V CA 2.080 64.411 62.300 0.052 0.000 1.092 199 V CB 0.226 32.055 31.823 0.009 0.000 0.817 199 V HN 0.526 nan 8.190 nan 0.000 0.458 200 T N -0.092 114.514 114.554 0.086 0.000 2.988 200 T HA 0.188 4.538 4.350 -0.000 0.000 0.240 200 T C 0.490 175.307 174.700 0.195 0.000 1.014 200 T CA 0.046 62.199 62.100 0.087 0.000 1.155 200 T CB -0.187 68.675 68.868 -0.010 0.000 0.872 200 T HN 0.318 nan 8.240 nan 0.000 0.440 201 F N 4.867 124.886 119.950 0.116 0.000 2.623 201 F HA 0.124 4.651 4.527 -0.000 0.000 0.381 201 F C 0.779 176.667 175.800 0.146 0.000 1.081 201 F CA 0.085 58.186 58.000 0.168 0.000 1.293 201 F CB 0.217 39.334 39.000 0.195 0.000 1.006 201 F HN 0.218 nan 8.300 nan 0.000 0.578 202 R N 3.405 123.864 120.500 -0.069 0.000 2.780 202 R HA 0.558 4.898 4.340 -0.000 0.000 0.280 202 R C -0.753 175.517 176.300 -0.049 0.000 1.016 202 R CA -0.791 55.345 56.100 0.060 0.000 0.854 202 R CB 0.076 30.401 30.300 0.042 0.000 1.293 202 R HN 0.822 nan 8.270 nan 0.000 0.483 203 G N 0.722 109.538 108.800 0.028 0.000 2.634 203 G HA2 0.487 4.447 3.960 -0.000 0.000 0.255 203 G HA3 0.487 4.447 3.960 -0.000 0.000 0.255 203 G C -2.183 172.744 174.900 0.044 0.000 1.205 203 G CA -1.153 43.883 45.100 -0.107 0.000 0.884 203 G HN 0.540 nan 8.290 nan 0.000 0.549 204 P HA 0.337 nan 4.420 nan 0.000 0.277 204 P C -0.641 176.480 177.300 -0.298 0.000 1.271 204 P CA -0.317 62.666 63.100 -0.196 0.000 0.795 204 P CB 1.764 33.237 31.700 -0.378 0.000 1.101 205 S N -1.192 114.323 115.700 -0.309 0.000 2.605 205 S HA 0.109 4.579 4.470 -0.000 0.000 0.279 205 S C 0.817 175.315 174.600 -0.170 0.000 1.166 205 S CA -0.537 57.421 58.200 -0.404 0.000 0.975 205 S CB 0.491 63.076 63.200 -1.025 0.000 1.111 205 S HN 0.584 nan 8.310 nan 0.000 0.465 206 E N 2.688 122.831 120.200 -0.096 0.000 2.273 206 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 206 E C 0.833 177.380 176.600 -0.087 0.000 1.002 206 E CA 1.871 58.244 56.400 -0.046 0.000 0.828 206 E CB -0.421 29.266 29.700 -0.022 0.000 0.747 206 E HN 0.648 nan 8.360 nan 0.000 0.491 207 T N -2.287 112.171 114.554 -0.160 0.000 3.223 207 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 207 T C 0.067 174.398 174.700 -0.614 0.000 1.015 207 T CA -0.596 61.324 62.100 -0.301 0.000 0.908 207 T CB 0.051 68.734 68.868 -0.308 0.000 1.054 207 T HN 0.222 nan 8.240 nan 0.000 0.567 208 H N 0.558 119.570 119.070 -0.097 0.000 3.229 208 H HA 0.265 4.821 4.556 -0.000 0.000 0.211 208 H C 0.809 176.141 175.328 0.007 0.000 1.364 208 H CA -0.365 55.665 56.048 -0.030 0.000 1.270 208 H CB 0.078 29.824 29.762 -0.027 0.000 2.309 208 H HN 0.223 nan 8.280 nan 0.000 0.520 209 L N 0.417 121.680 121.223 0.066 0.000 2.187 209 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 209 L C 2.349 179.293 176.870 0.123 0.000 1.100 209 L CA 1.515 56.410 54.840 0.092 0.000 0.765 209 L CB -0.130 41.965 42.059 0.059 0.000 0.904 209 L HN 0.391 nan 8.230 nan 0.000 0.437 210 D N -0.794 119.673 120.400 0.112 0.000 2.117 210 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 210 D C 1.861 178.269 176.300 0.179 0.000 0.987 210 D CA 1.560 55.624 54.000 0.107 0.000 0.829 210 D CB -0.289 40.543 40.800 0.054 0.000 0.961 210 D HN 0.233 nan 8.370 nan 0.000 0.460 211 S N 0.222 116.060 115.700 0.229 0.000 2.527 211 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 211 S C 1.730 176.509 174.600 0.299 0.000 0.985 211 S CA -0.307 58.094 58.200 0.336 0.000 0.921 211 S CB 0.063 63.468 63.200 0.343 0.000 0.772 211 S HN 0.262 nan 8.310 nan 0.000 0.529 212 L N 1.895 123.255 121.223 0.228 0.000 2.044 212 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 212 L C 2.026 179.046 176.870 0.249 0.000 1.075 212 L CA 1.539 56.496 54.840 0.195 0.000 0.747 212 L CB -1.064 41.116 42.059 0.201 0.000 0.903 212 L HN 0.159 nan 8.230 nan 0.000 0.435 213 V N 0.959 121.007 119.914 0.224 0.000 2.469 213 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 213 V C 2.805 178.948 176.094 0.082 0.000 1.064 213 V CA 1.679 64.075 62.300 0.160 0.000 1.066 213 V CB -1.425 30.466 31.823 0.115 0.000 0.667 213 V HN 0.650 nan 8.190 nan 0.000 0.461 214 G N -0.966 107.926 108.800 0.154 0.000 2.432 214 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 214 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 214 G C 1.394 176.261 174.900 -0.055 0.000 1.135 214 G CA 0.395 45.465 45.100 -0.050 0.000 0.767 214 G HN 0.493 nan 8.290 nan 0.000 0.550 215 Q N 0.160 120.002 119.800 0.071 0.000 2.436 215 Q HA 0.164 4.504 4.340 -0.000 0.000 0.209 215 Q C 2.421 178.487 176.000 0.109 0.000 0.965 215 Q CA 0.936 56.736 55.803 -0.005 0.000 0.910 215 Q CB 0.001 28.526 28.738 -0.356 0.000 0.980 215 Q HN 0.522 nan 8.270 nan 0.000 0.491 216 A N -0.461 122.438 122.820 0.132 0.000 2.197 216 A HA 0.157 4.477 4.320 -0.000 0.000 0.210 216 A C 1.902 179.398 177.584 -0.146 0.000 1.180 216 A CA 0.067 52.111 52.037 0.012 0.000 0.846 216 A CB 0.137 19.045 19.000 -0.153 0.000 0.884 216 A HN 0.215 nan 8.150 nan 0.000 0.487 217 L N -1.546 119.532 121.223 -0.242 0.000 2.189 217 L HA 0.217 4.557 4.340 -0.000 0.000 0.199 217 L C 0.269 176.979 176.870 -0.267 0.000 1.074 217 L CA 0.015 54.654 54.840 -0.335 0.000 0.783 217 L CB -0.806 40.944 42.059 -0.515 0.000 0.955 217 L HN 0.222 nan 8.230 nan 0.000 0.460 218 F N 1.111 121.004 119.950 -0.095 0.000 2.602 218 F HA 0.352 4.879 4.527 -0.000 0.000 0.367 218 F C 1.019 176.787 175.800 -0.053 0.000 1.126 218 F CA -0.091 57.857 58.000 -0.086 0.000 1.321 218 F CB -0.126 38.804 39.000 -0.116 0.000 1.094 218 F HN -0.104 nan 8.300 nan 0.000 0.594 219 G N 1.339 110.249 108.800 0.185 0.000 2.642 219 G HA2 0.512 4.472 3.960 -0.000 0.000 0.293 219 G HA3 0.512 4.472 3.960 -0.000 0.000 0.293 219 G C -1.799 173.167 174.900 0.110 0.000 1.341 219 G CA -0.895 44.275 45.100 0.115 0.000 0.916 219 G HN 0.391 nan 8.290 nan 0.000 0.474 220 D N -0.945 119.538 120.400 0.138 0.000 2.312 220 D HA 0.682 5.322 4.640 -0.000 0.000 0.248 220 D C 0.592 176.954 176.300 0.103 0.000 1.086 220 D CA 0.853 54.930 54.000 0.127 0.000 0.948 220 D CB 1.660 42.567 40.800 0.178 0.000 1.162 220 D HN 0.884 nan 8.370 nan 0.000 0.446 221 G N -1.244 107.598 108.800 0.069 0.000 2.358 221 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 221 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 221 G C -1.915 173.038 174.900 0.089 0.000 1.537 221 G CA -0.266 44.875 45.100 0.068 0.000 0.928 221 G HN 0.598 nan 8.290 nan 0.000 0.656 222 A N 0.144 123.065 122.820 0.169 0.000 2.486 222 A HA 0.943 5.263 4.320 -0.000 0.000 0.300 222 A C -0.209 177.441 177.584 0.109 0.000 1.048 222 A CA -0.197 51.901 52.037 0.102 0.000 0.696 222 A CB 2.016 21.048 19.000 0.053 0.000 1.278 222 A HN 1.516 nan 8.150 nan 0.000 0.405 223 S N -0.398 115.327 115.700 0.042 0.000 2.568 223 S HA 0.894 5.364 4.470 -0.000 0.000 0.302 223 S C -0.413 174.187 174.600 -0.000 0.000 1.082 223 S CA 0.091 58.289 58.200 -0.004 0.000 1.009 223 S CB 1.696 64.959 63.200 0.104 0.000 1.069 223 S HN 1.901 nan 8.310 nan 0.000 0.500 224 A N 2.552 125.353 122.820 -0.032 0.000 2.459 224 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 224 A C -1.561 175.961 177.584 -0.103 0.000 1.039 224 A CA -0.577 51.429 52.037 -0.053 0.000 0.698 224 A CB 0.744 19.712 19.000 -0.053 0.000 1.261 224 A HN 0.687 nan 8.150 nan 0.000 0.405 225 L N 2.166 123.305 121.223 -0.140 0.000 2.333 225 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 225 L C -0.857 175.875 176.870 -0.229 0.000 1.014 225 L CA -0.942 53.781 54.840 -0.195 0.000 0.820 225 L CB 2.006 43.908 42.059 -0.261 0.000 1.352 225 L HN 0.486 nan 8.230 nan 0.000 0.421 226 I N 2.603 123.000 120.570 -0.288 0.000 2.464 226 I HA 0.290 4.460 4.170 -0.000 0.000 0.277 226 I C -0.286 175.624 176.117 -0.344 0.000 1.040 226 I CA -0.314 60.714 61.300 -0.455 0.000 1.153 226 I CB 1.621 39.115 38.000 -0.843 0.000 1.274 226 I HN 0.183 nan 8.210 nan 0.000 0.469 227 V N 5.407 125.165 119.914 -0.260 0.000 2.509 227 V HA 0.888 5.008 4.120 -0.000 0.000 0.284 227 V C 0.603 176.608 176.094 -0.147 0.000 1.047 227 V CA -0.220 61.977 62.300 -0.170 0.000 0.952 227 V CB 1.599 33.337 31.823 -0.142 0.000 0.988 227 V HN 0.900 nan 8.190 nan 0.000 0.469 228 G N 2.579 111.329 108.800 -0.082 0.000 2.632 228 G HA2 0.715 4.675 3.960 -0.000 0.000 0.292 228 G HA3 0.715 4.675 3.960 -0.000 0.000 0.292 228 G C -1.210 173.690 174.900 0.000 0.000 1.465 228 G CA -0.020 45.055 45.100 -0.042 0.000 0.824 228 G HN 1.008 nan 8.290 nan 0.000 0.509 229 A N 0.243 123.065 122.820 0.002 0.000 2.299 229 A HA 0.786 5.106 4.320 -0.000 0.000 0.332 229 A C -0.067 177.536 177.584 0.032 0.000 1.131 229 A CA -0.005 52.046 52.037 0.023 0.000 0.844 229 A CB 0.596 19.594 19.000 -0.003 0.000 1.251 229 A HN 1.246 nan 8.150 nan 0.000 0.486 230 D N -0.889 119.536 120.400 0.042 0.000 2.746 230 D HA -0.095 4.545 4.640 -0.000 0.000 0.241 230 D C -2.379 173.947 176.300 0.045 0.000 1.140 230 D CA 0.886 54.908 54.000 0.038 0.000 0.707 230 D CB -1.961 38.853 40.800 0.023 0.000 1.034 230 D HN 0.327 nan 8.370 nan 0.000 0.423 231 P HA 0.090 nan 4.420 nan 0.000 0.262 231 P C 0.505 177.831 177.300 0.044 0.000 1.199 231 P CA -0.670 62.468 63.100 0.062 0.000 0.763 231 P CB 0.398 32.132 31.700 0.056 0.000 0.790 232 I N 6.844 127.440 120.570 0.044 0.000 2.769 232 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 232 I C -2.147 173.976 176.117 0.009 0.000 1.173 232 I CA -2.684 58.627 61.300 0.018 0.000 1.389 232 I CB -0.480 37.522 38.000 0.002 0.000 1.404 232 I HN 0.254 nan 8.210 nan 0.000 0.544 233 P HA 0.012 nan 4.420 nan 0.000 0.268 233 P C -0.529 176.765 177.300 -0.011 0.000 1.205 233 P CA 0.228 63.327 63.100 -0.002 0.000 0.771 233 P CB 0.667 32.365 31.700 -0.002 0.000 0.858 234 Q N -0.477 119.314 119.800 -0.014 0.000 2.342 234 Q HA -0.160 4.180 4.340 -0.000 0.000 0.196 234 Q C 0.640 176.622 176.000 -0.029 0.000 0.629 234 Q CA 1.147 56.937 55.803 -0.021 0.000 1.365 234 Q CB -2.175 26.550 28.738 -0.021 0.000 1.406 234 Q HN 0.340 nan 8.270 nan 0.000 0.840 235 V N -1.207 118.689 119.914 -0.029 0.000 3.251 235 V HA 0.156 4.276 4.120 -0.000 0.000 0.239 235 V C 0.504 176.574 176.094 -0.041 0.000 1.332 235 V CA 0.761 63.031 62.300 -0.050 0.000 1.224 235 V CB 0.857 32.640 31.823 -0.068 0.000 1.004 235 V HN 0.181 nan 8.190 nan 0.000 0.464 236 E N 0.555 120.755 120.200 -0.000 0.000 2.227 236 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 236 E C -0.845 175.784 176.600 0.048 0.000 0.907 236 E CA -0.594 55.841 56.400 0.057 0.000 0.786 236 E CB 2.758 32.535 29.700 0.127 0.000 1.191 236 E HN 0.071 nan 8.360 nan 0.000 0.411 237 K N 1.307 121.744 120.400 0.061 0.000 2.471 237 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 237 K C -1.417 175.190 176.600 0.011 0.000 0.938 237 K CA -0.492 55.806 56.287 0.017 0.000 0.796 237 K CB 1.732 34.229 32.500 -0.005 0.000 1.161 237 K HN 0.582 nan 8.250 nan 0.000 0.425 238 A N 1.862 124.672 122.820 -0.018 0.000 2.279 238 A HA 0.403 4.723 4.320 -0.000 0.000 0.303 238 A C 0.651 178.163 177.584 -0.119 0.000 1.108 238 A CA -0.606 51.409 52.037 -0.036 0.000 0.830 238 A CB 0.252 19.240 19.000 -0.020 0.000 1.106 238 A HN 1.017 nan 8.150 nan 0.000 0.493 239 C N -2.083 117.112 119.300 -0.175 0.000 3.757 239 C HA 0.744 5.203 4.460 -0.000 0.000 0.358 239 C C -0.255 174.179 174.990 -0.926 0.000 1.484 239 C CA -0.661 58.070 59.018 -0.478 0.000 1.862 239 C CB -1.663 25.833 27.740 -0.407 0.000 2.654 239 C HN 0.516 nan 8.230 nan 0.000 0.699 240 F N 0.892 120.816 119.950 -0.042 0.000 2.688 240 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 240 F C -0.682 175.109 175.800 -0.015 0.000 1.117 240 F CA -0.522 57.468 58.000 -0.018 0.000 0.976 240 F CB 1.137 40.133 39.000 -0.006 0.000 1.291 240 F HN -0.034 nan 8.300 nan 0.000 0.439 241 E N 3.066 123.376 120.200 0.184 0.000 2.187 241 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 241 E C -1.014 175.654 176.600 0.113 0.000 0.896 241 E CA -0.883 55.581 56.400 0.106 0.000 0.766 241 E CB 2.359 32.062 29.700 0.006 0.000 1.142 241 E HN 0.292 nan 8.360 nan 0.000 0.408 242 I N 4.019 124.667 120.570 0.131 0.000 2.363 242 I HA 0.003 4.173 4.170 -0.000 0.000 0.292 242 I C 1.117 177.381 176.117 0.244 0.000 1.075 242 I CA 0.227 61.595 61.300 0.114 0.000 1.333 242 I CB 0.477 38.513 38.000 0.060 0.000 1.415 242 I HN 0.457 nan 8.210 nan 0.000 0.502 243 V N 6.466 126.496 119.914 0.193 0.000 2.326 243 V HA 0.059 4.179 4.120 -0.000 0.000 0.237 243 V C 0.234 176.604 176.094 0.460 0.000 1.044 243 V CA 0.713 63.216 62.300 0.338 0.000 1.035 243 V CB -0.135 31.728 31.823 0.067 0.000 0.675 243 V HN 0.835 nan 8.190 nan 0.000 0.470 244 W N -1.009 120.341 121.300 0.083 0.000 3.033 244 W HA 0.612 5.272 4.660 -0.000 0.000 0.336 244 W C -0.716 175.767 176.519 -0.061 0.000 1.173 244 W CA -0.211 57.162 57.345 0.046 0.000 1.185 244 W CB 1.929 31.453 29.460 0.107 0.000 1.425 244 W HN -0.015 nan 8.180 nan 0.000 0.536 245 T N 2.592 116.776 114.554 -0.617 0.000 2.903 245 T HA 0.830 5.180 4.350 -0.000 0.000 0.299 245 T C -1.490 172.520 174.700 -1.151 0.000 1.093 245 T CA -0.239 61.475 62.100 -0.644 0.000 1.002 245 T CB 1.168 69.822 68.868 -0.356 0.000 1.127 245 T HN 1.068 nan 8.240 nan 0.000 0.488 246 A N 2.572 124.947 122.820 -0.742 0.000 2.612 246 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 246 A C -1.431 175.992 177.584 -0.268 0.000 1.075 246 A CA -0.658 51.029 52.037 -0.583 0.000 0.680 246 A CB 2.007 20.647 19.000 -0.600 0.000 1.279 246 A HN 0.795 nan 8.150 nan 0.000 0.411 247 Q N 0.140 119.823 119.800 -0.196 0.000 2.379 247 Q HA 0.750 5.089 4.340 -0.000 0.000 0.278 247 Q C -1.415 174.519 176.000 -0.110 0.000 1.068 247 Q CA -0.367 55.346 55.803 -0.150 0.000 0.816 247 Q CB 2.491 31.120 28.738 -0.181 0.000 1.387 247 Q HN 1.042 nan 8.270 nan 0.000 0.413 248 T N 0.905 115.401 114.554 -0.096 0.000 2.886 248 T HA 0.377 4.727 4.350 -0.000 0.000 0.330 248 T C -1.807 172.858 174.700 -0.058 0.000 1.488 248 T CA -0.374 61.692 62.100 -0.057 0.000 1.054 248 T CB 1.552 70.422 68.868 0.003 0.000 1.348 248 T HN 0.329 nan 8.240 nan 0.000 0.489 249 V N 4.227 124.114 119.914 -0.045 0.000 2.348 249 V HA 0.457 4.577 4.120 -0.000 0.000 0.270 249 V C 0.882 176.976 176.094 0.000 0.000 1.037 249 V CA -0.664 61.618 62.300 -0.031 0.000 0.872 249 V CB 1.077 32.881 31.823 -0.033 0.000 1.002 249 V HN 0.775 nan 8.190 nan 0.000 0.464 250 V N 8.427 128.349 119.914 0.014 0.000 2.673 250 V HA 0.308 4.428 4.120 -0.000 0.000 0.303 250 V C -1.635 174.467 176.094 0.013 0.000 1.046 250 V CA -1.190 61.122 62.300 0.019 0.000 1.126 250 V CB 1.020 32.855 31.823 0.019 0.000 0.934 250 V HN 0.810 nan 8.190 nan 0.000 0.487 251 P HA -0.047 nan 4.420 nan 0.000 0.266 251 P C -0.196 177.109 177.300 0.008 0.000 1.186 251 P CA 0.504 63.610 63.100 0.011 0.000 0.767 251 P CB -0.177 31.531 31.700 0.013 0.000 0.820 252 N N 0.573 119.277 118.700 0.008 0.000 2.705 252 N HA -0.213 4.527 4.740 -0.000 0.000 0.302 252 N C -0.287 175.227 175.510 0.007 0.000 1.168 252 N CA 0.427 53.481 53.050 0.007 0.000 0.760 252 N CB -1.584 36.907 38.487 0.006 0.000 0.986 252 N HN 0.545 nan 8.380 nan 0.000 0.568 253 S N -1.420 114.286 115.700 0.009 0.000 3.041 253 S HA 0.034 4.503 4.470 -0.000 0.000 0.244 253 S C -0.389 174.222 174.600 0.017 0.000 0.837 253 S CA -0.701 57.506 58.200 0.012 0.000 1.206 253 S CB 0.445 63.654 63.200 0.015 0.000 1.218 253 S HN 0.388 nan 8.310 nan 0.000 0.591 254 E N 2.049 122.257 120.200 0.014 0.000 2.463 254 E HA 0.332 4.682 4.350 -0.000 0.000 0.248 254 E C 1.324 177.933 176.600 0.014 0.000 1.106 254 E CA 1.562 57.971 56.400 0.016 0.000 0.946 254 E CB 0.192 29.899 29.700 0.012 0.000 0.971 254 E HN 0.842 nan 8.360 nan 0.000 0.478 255 G N 3.332 112.144 108.800 0.019 0.000 2.234 255 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.235 255 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.235 255 G C 1.245 176.146 174.900 0.002 0.000 0.997 255 G CA 0.538 45.644 45.100 0.009 0.000 0.623 255 G HN 0.648 nan 8.290 nan 0.000 0.514 256 A N -0.285 122.542 122.820 0.012 0.000 1.985 256 A HA 0.193 4.513 4.320 -0.000 0.000 0.223 256 A C 1.172 178.764 177.584 0.015 0.000 1.189 256 A CA 1.905 53.950 52.037 0.012 0.000 0.658 256 A CB -0.250 18.764 19.000 0.024 0.000 0.820 256 A HN 1.171 nan 8.150 nan 0.000 0.464 257 I N -2.729 117.865 120.570 0.040 0.000 2.571 257 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 257 I C 0.218 176.372 176.117 0.063 0.000 1.115 257 I CA -0.147 61.192 61.300 0.064 0.000 1.045 257 I CB 2.239 40.353 38.000 0.190 0.000 1.238 257 I HN 0.267 nan 8.210 nan 0.000 0.424 258 G N 3.225 112.028 108.800 0.005 0.000 2.634 258 G HA2 0.851 4.811 3.960 -0.000 0.000 0.309 258 G HA3 0.851 4.811 3.960 -0.000 0.000 0.309 258 G C -1.234 173.693 174.900 0.046 0.000 1.299 258 G CA -0.285 44.838 45.100 0.038 0.000 0.798 258 G HN 0.940 nan 8.290 nan 0.000 0.490 259 G N -1.200 107.634 108.800 0.056 0.000 2.368 259 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 259 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 259 G C -2.025 172.907 174.900 0.053 0.000 1.467 259 G CA -0.723 44.426 45.100 0.082 0.000 0.804 259 G HN 0.560 nan 8.290 nan 0.000 0.535 260 K N -0.353 120.075 120.400 0.046 0.000 2.501 260 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 260 K C -0.938 175.671 176.600 0.016 0.000 0.934 260 K CA -0.809 55.493 56.287 0.025 0.000 0.797 260 K CB 3.188 35.696 32.500 0.013 0.000 1.270 260 K HN 0.293 nan 8.250 nan 0.000 0.431 261 V N 4.705 124.625 119.914 0.010 0.000 2.284 261 V HA 0.313 4.433 4.120 -0.000 0.000 0.260 261 V C 0.095 176.184 176.094 -0.008 0.000 1.084 261 V CA -0.483 61.818 62.300 0.001 0.000 0.894 261 V CB -0.048 31.776 31.823 0.003 0.000 1.119 261 V HN 0.588 nan 8.190 nan 0.000 0.484 262 R N 2.463 122.953 120.500 -0.017 0.000 3.055 262 R HA 0.485 4.825 4.340 -0.000 0.000 0.231 262 R C 1.077 177.360 176.300 -0.028 0.000 1.443 262 R CA -0.822 55.264 56.100 -0.024 0.000 1.063 262 R CB 0.764 31.044 30.300 -0.034 0.000 1.514 262 R HN 0.525 nan 8.270 nan 0.000 0.510 263 E N 0.696 120.878 120.200 -0.030 0.000 2.338 263 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 263 E C 1.309 177.887 176.600 -0.037 0.000 1.007 263 E CA 1.174 57.557 56.400 -0.029 0.000 0.849 263 E CB 0.101 29.786 29.700 -0.025 0.000 0.774 263 E HN 0.335 nan 8.360 nan 0.000 0.506 264 V N -2.890 116.990 119.914 -0.056 0.000 3.514 264 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 264 V C 0.751 176.808 176.094 -0.063 0.000 1.346 264 V CA 0.198 62.452 62.300 -0.077 0.000 1.156 264 V CB -0.604 31.132 31.823 -0.144 0.000 1.029 264 V HN 0.252 nan 8.190 nan 0.000 0.428 265 G N 0.289 109.067 108.800 -0.038 0.000 2.512 265 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 265 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 265 G C -0.765 174.125 174.900 -0.016 0.000 1.295 265 G CA -0.233 44.857 45.100 -0.017 0.000 0.934 265 G HN 0.491 nan 8.290 nan 0.000 0.554 266 L N 2.210 123.435 121.223 0.003 0.000 2.261 266 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 266 L C 1.342 178.234 176.870 0.036 0.000 1.059 266 L CA -0.010 54.839 54.840 0.016 0.000 0.816 266 L CB 0.726 42.795 42.059 0.017 0.000 1.191 266 L HN 1.014 nan 8.230 nan 0.000 0.431 267 T N 1.054 115.627 114.554 0.031 0.000 2.909 267 T HA 0.347 4.697 4.350 -0.000 0.000 0.289 267 T C -0.576 174.228 174.700 0.173 0.000 1.005 267 T CA -0.517 61.618 62.100 0.058 0.000 1.084 267 T CB 1.500 70.355 68.868 -0.021 0.000 0.975 267 T HN 0.299 nan 8.240 nan 0.000 0.509 268 F N 2.757 122.750 119.950 0.071 0.000 2.444 268 F HA 0.475 5.002 4.527 -0.000 0.000 0.342 268 F C -0.532 175.358 175.800 0.149 0.000 1.121 268 F CA -1.017 57.058 58.000 0.124 0.000 0.997 268 F CB 1.550 40.677 39.000 0.212 0.000 1.130 268 F HN 0.508 nan 8.300 nan 0.000 0.454 269 Q N 6.820 126.266 119.800 -0.589 0.000 2.257 269 Q HA 0.678 5.018 4.340 -0.000 0.000 0.262 269 Q C -1.340 174.174 176.000 -0.810 0.000 0.997 269 Q CA -0.929 54.587 55.803 -0.479 0.000 0.873 269 Q CB 2.815 31.440 28.738 -0.189 0.000 1.312 269 Q HN 0.951 nan 8.270 nan 0.000 0.450 270 L N 0.436 121.398 121.223 -0.434 0.000 2.705 270 L HA 0.451 4.791 4.340 -0.000 0.000 0.260 270 L C -1.707 175.114 176.870 -0.081 0.000 0.921 270 L CA -0.684 53.992 54.840 -0.272 0.000 0.948 270 L CB 1.911 43.822 42.059 -0.247 0.000 1.427 270 L HN 0.340 nan 8.230 nan 0.000 0.432 271 K N 2.136 122.515 120.400 -0.035 0.000 2.098 271 K HA 0.599 4.919 4.320 -0.000 0.000 0.258 271 K C 0.828 177.432 176.600 0.006 0.000 0.973 271 K CA 0.366 56.646 56.287 -0.010 0.000 0.898 271 K CB 1.694 34.189 32.500 -0.008 0.000 1.057 271 K HN 0.649 nan 8.250 nan 0.000 0.447 272 G N 0.386 109.188 108.800 0.005 0.000 2.813 272 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.209 272 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.209 272 G C 0.967 175.864 174.900 -0.005 0.000 1.150 272 G CA 0.542 45.645 45.100 0.005 0.000 0.785 272 G HN 0.579 nan 8.290 nan 0.000 0.535 273 A N 0.116 122.932 122.820 -0.007 0.000 2.206 273 A HA 0.305 4.624 4.320 -0.000 0.000 0.211 273 A C 2.351 179.921 177.584 -0.023 0.000 1.158 273 A CA 0.762 52.791 52.037 -0.014 0.000 0.761 273 A CB -0.120 18.874 19.000 -0.010 0.000 0.801 273 A HN 0.179 nan 8.150 nan 0.000 0.473 274 V N 0.864 120.768 119.914 -0.018 0.000 2.255 274 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 274 V C -0.060 175.985 176.094 -0.082 0.000 1.051 274 V CA 2.666 64.946 62.300 -0.034 0.000 1.018 274 V CB -1.465 30.360 31.823 0.002 0.000 0.641 274 V HN 0.388 nan 8.190 nan 0.000 0.445 275 P HA -0.120 nan 4.420 nan 0.000 0.216 275 P C 0.970 178.214 177.300 -0.094 0.000 1.150 275 P CA 1.559 64.602 63.100 -0.096 0.000 0.837 275 P CB -0.053 31.610 31.700 -0.061 0.000 0.786 276 D N -1.708 118.654 120.400 -0.063 0.000 2.277 276 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 276 D C 1.808 178.075 176.300 -0.055 0.000 0.962 276 D CA 0.594 54.564 54.000 -0.051 0.000 0.865 276 D CB -0.443 40.338 40.800 -0.032 0.000 0.939 276 D HN 0.097 nan 8.370 nan 0.000 0.510 277 L N 0.187 121.372 121.223 -0.063 0.000 2.095 277 L HA -0.050 4.290 4.340 -0.000 0.000 0.204 277 L C 1.964 178.783 176.870 -0.086 0.000 1.080 277 L CA 0.630 55.436 54.840 -0.057 0.000 0.759 277 L CB -0.295 41.738 42.059 -0.042 0.000 0.914 277 L HN 0.162 nan 8.230 nan 0.000 0.439 278 I N -4.515 115.958 120.570 -0.162 0.000 3.059 278 I HA 0.013 4.183 4.170 -0.000 0.000 0.270 278 I C 2.068 178.073 176.117 -0.186 0.000 1.238 278 I CA 0.998 62.152 61.300 -0.244 0.000 1.478 278 I CB -0.410 37.227 38.000 -0.605 0.000 1.097 278 I HN -0.097 nan 8.210 nan 0.000 0.455 279 S N 0.923 116.542 115.700 -0.134 0.000 2.496 279 S HA 0.310 4.780 4.470 -0.000 0.000 0.224 279 S C 1.902 176.482 174.600 -0.033 0.000 0.996 279 S CA 0.723 58.874 58.200 -0.082 0.000 0.927 279 S CB -0.160 62.999 63.200 -0.068 0.000 0.774 279 S HN 0.667 nan 8.310 nan 0.000 0.524 280 A N 0.985 123.787 122.820 -0.029 0.000 2.379 280 A HA 0.305 4.625 4.320 -0.000 0.000 0.236 280 A C 1.289 178.880 177.584 0.012 0.000 1.272 280 A CA -0.052 51.985 52.037 -0.000 0.000 0.886 280 A CB 0.011 19.010 19.000 -0.002 0.000 0.962 280 A HN 0.367 nan 8.150 nan 0.000 0.504 281 N N -1.386 117.316 118.700 0.003 0.000 2.272 281 N HA 0.038 4.778 4.740 -0.000 0.000 0.228 281 N C 1.167 176.701 175.510 0.041 0.000 1.206 281 N CA 0.151 53.217 53.050 0.026 0.000 0.855 281 N CB 0.196 38.694 38.487 0.019 0.000 1.248 281 N HN 0.325 nan 8.380 nan 0.000 0.476 282 I N 2.902 123.473 120.570 0.002 0.000 2.264 282 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 282 I C 2.318 178.474 176.117 0.065 0.000 1.111 282 I CA 1.472 62.761 61.300 -0.017 0.000 1.382 282 I CB -0.026 37.913 38.000 -0.102 0.000 1.060 282 I HN 0.078 nan 8.210 nan 0.000 0.418 283 E N 0.468 120.726 120.200 0.097 0.000 2.130 283 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 283 E C 1.917 178.616 176.600 0.166 0.000 0.998 283 E CA 1.984 58.487 56.400 0.172 0.000 0.806 283 E CB -0.261 29.550 29.700 0.186 0.000 0.738 283 E HN 0.542 nan 8.360 nan 0.000 0.459 284 N N -1.094 117.684 118.700 0.130 0.000 2.135 284 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 284 N C 1.556 177.147 175.510 0.136 0.000 1.027 284 N CA 1.413 54.540 53.050 0.128 0.000 0.849 284 N CB -0.345 38.205 38.487 0.104 0.000 1.002 284 N HN 0.236 nan 8.380 nan 0.000 0.425 285 C N 0.187 119.583 119.300 0.159 0.000 2.411 285 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 285 C C 2.470 177.573 174.990 0.189 0.000 1.288 285 C CA 0.579 59.738 59.018 0.235 0.000 1.764 285 C CB -0.844 27.128 27.740 0.386 0.000 1.974 285 C HN 0.459 nan 8.230 nan 0.000 0.498 286 M N -0.229 119.421 119.600 0.083 0.000 2.160 286 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 286 M C 2.460 178.724 176.300 -0.060 0.000 1.073 286 M CA 1.220 56.423 55.300 -0.163 0.000 1.142 286 M CB -1.666 30.421 32.600 -0.856 0.000 1.358 286 M HN 0.345 nan 8.290 nan 0.000 0.422 287 V N 1.078 121.056 119.914 0.106 0.000 2.295 287 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 287 V C 1.992 178.143 176.094 0.096 0.000 1.049 287 V CA 1.931 64.379 62.300 0.248 0.000 1.024 287 V CB -0.387 31.598 31.823 0.270 0.000 0.648 287 V HN 0.497 nan 8.190 nan 0.000 0.447 288 E N 0.123 120.355 120.200 0.053 0.000 2.265 288 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 288 E C 2.050 178.508 176.600 -0.236 0.000 0.996 288 E CA 1.197 57.594 56.400 -0.005 0.000 0.832 288 E CB -0.209 29.553 29.700 0.104 0.000 0.756 288 E HN 0.744 nan 8.360 nan 0.000 0.491 289 A N 0.168 122.782 122.820 -0.343 0.000 1.942 289 A HA 0.075 4.395 4.320 -0.000 0.000 0.209 289 A C 1.447 178.509 177.584 -0.869 0.000 1.214 289 A CA 0.302 51.778 52.037 -0.935 0.000 0.686 289 A CB -0.047 18.539 19.000 -0.690 0.000 0.871 289 A HN 0.118 nan 8.150 nan 0.000 0.460 290 F N 0.655 120.526 119.950 -0.132 0.000 2.695 290 F HA 0.067 4.594 4.527 -0.000 0.000 0.303 290 F C 2.475 178.330 175.800 0.091 0.000 1.091 290 F CA 0.509 58.583 58.000 0.122 0.000 1.300 290 F CB 0.117 39.214 39.000 0.162 0.000 1.071 290 F HN 0.283 nan 8.300 nan 0.000 0.578 291 S N 0.933 116.693 115.700 0.101 0.000 2.359 291 S HA -0.343 4.127 4.470 -0.000 0.000 0.223 291 S C 2.033 176.594 174.600 -0.065 0.000 1.039 291 S CA 1.632 59.865 58.200 0.056 0.000 1.042 291 S CB -1.161 62.038 63.200 -0.000 0.000 0.915 291 S HN 0.647 nan 8.310 nan 0.000 0.439 292 Q N 0.399 120.023 119.800 -0.293 0.000 2.248 292 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 292 Q C 1.282 177.011 176.000 -0.453 0.000 0.984 292 Q CA 1.494 57.020 55.803 -0.461 0.000 0.875 292 Q CB -0.773 27.502 28.738 -0.772 0.000 0.910 292 Q HN 0.677 nan 8.270 nan 0.000 0.433 293 F N 0.817 120.740 119.950 -0.045 0.000 2.732 293 F HA 0.324 4.850 4.527 -0.000 0.000 0.303 293 F C 0.177 176.005 175.800 0.047 0.000 1.110 293 F CA -0.201 57.805 58.000 0.010 0.000 1.355 293 F CB 0.395 39.430 39.000 0.057 0.000 1.081 293 F HN -0.093 nan 8.300 nan 0.000 0.565 294 K N 0.937 121.430 120.400 0.156 0.000 3.125 294 K HA -0.166 4.154 4.320 -0.000 0.000 0.268 294 K C -0.636 176.052 176.600 0.145 0.000 1.078 294 K CA 0.346 56.704 56.287 0.118 0.000 0.775 294 K CB -1.648 30.899 32.500 0.078 0.000 1.253 294 K HN 0.185 nan 8.250 nan 0.000 0.486 295 I N 0.249 120.956 120.570 0.230 0.000 2.378 295 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 295 I C 1.254 177.490 176.117 0.199 0.000 0.992 295 I CA -0.036 61.387 61.300 0.204 0.000 1.154 295 I CB 1.839 39.988 38.000 0.248 0.000 1.315 295 I HN -0.023 nan 8.210 nan 0.000 0.448 296 S N 2.849 118.525 115.700 -0.041 0.000 2.830 296 S HA 0.018 4.488 4.470 -0.000 0.000 0.249 296 S C 0.314 174.406 174.600 -0.846 0.000 1.084 296 S CA -0.039 57.928 58.200 -0.388 0.000 0.852 296 S CB 0.313 63.360 63.200 -0.256 0.000 0.802 296 S HN 0.751 nan 8.310 nan 0.000 0.481 297 D N 0.900 121.061 120.400 -0.397 0.000 2.344 297 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 297 D C 0.184 176.458 176.300 -0.043 0.000 1.255 297 D CA -0.206 53.601 54.000 -0.321 0.000 0.894 297 D CB 0.158 40.877 40.800 -0.135 0.000 1.067 297 D HN 0.371 nan 8.370 nan 0.000 0.492 298 W N 2.499 123.844 121.300 0.076 0.000 2.560 298 W HA -0.064 4.596 4.660 -0.000 0.000 0.252 298 W C 1.224 177.899 176.519 0.260 0.000 1.242 298 W CA -0.544 56.908 57.345 0.179 0.000 1.242 298 W CB 0.023 29.710 29.460 0.380 0.000 1.136 298 W HN 0.416 nan 8.180 nan 0.000 0.625 299 N N 0.554 119.440 118.700 0.310 0.000 2.322 299 N HA 0.013 4.753 4.740 -0.000 0.000 0.194 299 N C 0.840 176.451 175.510 0.168 0.000 1.126 299 N CA 0.534 53.722 53.050 0.230 0.000 0.845 299 N CB 0.108 38.666 38.487 0.119 0.000 0.976 299 N HN 0.346 nan 8.380 nan 0.000 0.475 300 K N 0.207 120.686 120.400 0.130 0.000 2.374 300 K HA 0.209 4.528 4.320 -0.000 0.000 0.196 300 K C -0.187 176.439 176.600 0.042 0.000 1.023 300 K CA 0.205 56.533 56.287 0.068 0.000 1.103 300 K CB 0.821 33.335 32.500 0.023 0.000 0.848 300 K HN -0.050 nan 8.250 nan 0.000 0.528 301 L N 0.706 121.957 121.223 0.047 0.000 2.333 301 L HA 0.474 4.814 4.340 -0.000 0.000 0.263 301 L C -0.177 176.747 176.870 0.090 0.000 1.014 301 L CA -1.073 53.700 54.840 -0.110 0.000 0.820 301 L CB 0.710 42.445 42.059 -0.541 0.000 1.352 301 L HN -0.042 nan 8.230 nan 0.000 0.421 302 F N -1.011 118.958 119.950 0.031 0.000 2.377 302 F HA 0.710 5.237 4.527 -0.000 0.000 0.328 302 F C -0.793 175.059 175.800 0.087 0.000 1.094 302 F CA -1.086 57.010 58.000 0.161 0.000 1.093 302 F CB 0.569 39.647 39.000 0.129 0.000 1.214 302 F HN 0.212 nan 8.300 nan 0.000 0.518 303 W N 1.051 122.486 121.300 0.225 0.000 2.706 303 W HA 0.719 5.379 4.660 -0.000 0.000 0.346 303 W C -1.525 175.102 176.519 0.180 0.000 1.071 303 W CA -1.141 56.288 57.345 0.140 0.000 1.206 303 W CB 2.091 31.636 29.460 0.142 0.000 1.413 303 W HN 0.380 nan 8.180 nan 0.000 0.542 304 V N 3.413 123.536 119.914 0.348 0.000 2.509 304 V HA 0.409 4.529 4.120 -0.000 0.000 0.289 304 V C -1.000 175.270 176.094 0.294 0.000 1.026 304 V CA -0.910 61.540 62.300 0.250 0.000 0.872 304 V CB 1.273 33.161 31.823 0.109 0.000 1.017 304 V HN 0.307 nan 8.190 nan 0.000 0.436 305 V N 3.210 123.324 119.914 0.333 0.000 2.540 305 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 305 V C -0.060 176.193 176.094 0.264 0.000 1.035 305 V CA -0.958 61.558 62.300 0.360 0.000 0.873 305 V CB 1.825 33.908 31.823 0.434 0.000 0.992 305 V HN 0.989 nan 8.190 nan 0.000 0.428 306 H N 7.789 126.940 119.070 0.134 0.000 3.184 306 H HA 0.115 4.671 4.556 -0.000 0.000 0.274 306 H C -1.944 173.521 175.328 0.227 0.000 0.962 306 H CA -1.388 54.742 56.048 0.136 0.000 1.441 306 H CB 0.878 30.689 29.762 0.082 0.000 1.518 306 H HN 0.402 nan 8.280 nan 0.000 0.539 307 P HA 0.019 nan 4.420 nan 0.000 0.235 307 P C 0.932 177.975 177.300 -0.429 0.000 1.720 307 P CA 0.421 63.368 63.100 -0.256 0.000 1.003 307 P CB -0.269 31.367 31.700 -0.108 0.000 1.968 308 G N 0.714 109.254 108.800 -0.434 0.000 2.470 308 G HA2 0.146 4.106 3.960 -0.000 0.000 0.220 308 G HA3 0.146 4.106 3.960 -0.000 0.000 0.220 308 G C 0.730 175.586 174.900 -0.073 0.000 1.121 308 G CA 0.559 45.573 45.100 -0.143 0.000 0.766 308 G HN 0.694 nan 8.290 nan 0.000 0.553 309 G N -2.363 106.390 108.800 -0.078 0.000 2.328 309 G HA2 0.285 4.245 3.960 -0.000 0.000 0.299 309 G HA3 0.285 4.245 3.960 -0.000 0.000 0.299 309 G C 0.202 175.073 174.900 -0.049 0.000 1.435 309 G CA -0.535 44.523 45.100 -0.071 0.000 0.865 309 G HN -0.083 nan 8.290 nan 0.000 0.601 310 R N -0.042 120.428 120.500 -0.050 0.000 2.120 310 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 310 R C 2.840 179.119 176.300 -0.034 0.000 1.123 310 R CA 1.976 58.053 56.100 -0.039 0.000 0.975 310 R CB -1.063 29.212 30.300 -0.042 0.000 0.866 310 R HN 0.730 nan 8.270 nan 0.000 0.446 311 A N 1.588 124.386 122.820 -0.036 0.000 1.829 311 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 311 A C 2.254 179.811 177.584 -0.046 0.000 1.207 311 A CA 1.662 53.677 52.037 -0.038 0.000 0.622 311 A CB -0.921 18.058 19.000 -0.035 0.000 0.846 311 A HN 0.221 nan 8.150 nan 0.000 0.447 312 I N -0.108 120.429 120.570 -0.056 0.000 2.141 312 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 312 I C 2.500 178.583 176.117 -0.056 0.000 1.035 312 I CA 1.920 63.167 61.300 -0.089 0.000 1.302 312 I CB -0.585 37.358 38.000 -0.095 0.000 1.006 312 I HN 0.386 nan 8.210 nan 0.000 0.413 313 L N -0.106 121.108 121.223 -0.015 0.000 1.976 313 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 313 L C 2.291 179.142 176.870 -0.032 0.000 1.071 313 L CA 1.664 56.505 54.840 0.001 0.000 0.746 313 L CB -0.937 41.130 42.059 0.013 0.000 0.890 313 L HN 0.231 nan 8.230 nan 0.000 0.432 314 D N -0.203 120.177 120.400 -0.034 0.000 2.133 314 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 314 D C 2.370 178.642 176.300 -0.046 0.000 1.001 314 D CA 1.097 55.073 54.000 -0.039 0.000 0.844 314 D CB -0.140 40.640 40.800 -0.034 0.000 0.944 314 D HN 0.137 nan 8.370 nan 0.000 0.447 315 R N 0.410 120.880 120.500 -0.050 0.000 2.073 315 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 315 R C 2.489 178.754 176.300 -0.058 0.000 1.134 315 R CA 0.413 56.482 56.100 -0.053 0.000 0.952 315 R CB -1.213 29.049 30.300 -0.064 0.000 0.850 315 R HN 0.201 nan 8.270 nan 0.000 0.433 316 V N 1.622 121.494 119.914 -0.070 0.000 2.231 316 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 316 V C 2.447 178.477 176.094 -0.108 0.000 1.054 316 V CA 2.175 64.429 62.300 -0.076 0.000 1.015 316 V CB -0.574 31.221 31.823 -0.048 0.000 0.638 316 V HN 0.416 nan 8.190 nan 0.000 0.444 317 E N -0.502 119.624 120.200 -0.124 0.000 2.284 317 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 317 E C 1.971 178.515 176.600 -0.093 0.000 1.008 317 E CA 1.366 57.677 56.400 -0.148 0.000 0.829 317 E CB -0.106 29.527 29.700 -0.111 0.000 0.744 317 E HN 0.631 nan 8.360 nan 0.000 0.491 318 A N 0.482 123.267 122.820 -0.058 0.000 1.920 318 A HA 0.018 4.338 4.320 -0.000 0.000 0.209 318 A C 2.022 179.604 177.584 -0.003 0.000 1.229 318 A CA 0.336 52.356 52.037 -0.029 0.000 0.671 318 A CB -0.118 18.867 19.000 -0.025 0.000 0.886 318 A HN -0.036 nan 8.150 nan 0.000 0.461 319 K N -0.408 119.994 120.400 0.003 0.000 2.211 319 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 319 K C 0.434 177.090 176.600 0.094 0.000 1.047 319 K CA 1.064 57.374 56.287 0.038 0.000 0.935 319 K CB -0.192 32.326 32.500 0.030 0.000 0.728 319 K HN 0.351 nan 8.250 nan 0.000 0.452 320 L N 1.764 123.046 121.223 0.099 0.000 2.959 320 L HA 0.075 4.415 4.340 -0.000 0.000 0.259 320 L C -0.119 176.825 176.870 0.123 0.000 1.185 320 L CA -0.143 54.835 54.840 0.230 0.000 0.998 320 L CB -0.865 41.387 42.059 0.321 0.000 1.337 320 L HN 0.233 nan 8.230 nan 0.000 0.555 321 N N 1.415 120.137 118.700 0.036 0.000 2.777 321 N HA -0.261 4.479 4.740 -0.000 0.000 0.290 321 N C -0.618 174.882 175.510 -0.016 0.000 1.040 321 N CA 0.595 53.644 53.050 -0.002 0.000 0.819 321 N CB -1.062 37.427 38.487 0.003 0.000 0.952 321 N HN 0.403 nan 8.380 nan 0.000 0.584 322 L N 0.170 121.347 121.223 -0.077 0.000 2.439 322 L HA 0.339 4.679 4.340 -0.000 0.000 0.259 322 L C 0.730 177.554 176.870 -0.077 0.000 1.129 322 L CA -0.929 53.842 54.840 -0.114 0.000 0.803 322 L CB 0.281 42.138 42.059 -0.336 0.000 1.161 322 L HN 0.132 nan 8.230 nan 0.000 0.462 323 D N 1.008 121.380 120.400 -0.048 0.000 2.372 323 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 323 D C -1.681 174.601 176.300 -0.030 0.000 1.121 323 D CA -1.581 52.407 54.000 -0.021 0.000 0.898 323 D CB 0.826 41.631 40.800 0.009 0.000 1.202 323 D HN 0.250 nan 8.370 nan 0.000 0.428 324 P HA -0.115 nan 4.420 nan 0.000 0.234 324 P C 1.161 178.466 177.300 0.007 0.000 1.162 324 P CA 0.965 64.058 63.100 -0.011 0.000 0.759 324 P CB 0.295 31.993 31.700 -0.003 0.000 0.813 325 T N -1.021 113.543 114.554 0.017 0.000 2.814 325 T HA -0.062 4.288 4.350 -0.000 0.000 0.254 325 T C 1.789 176.527 174.700 0.063 0.000 1.037 325 T CA 0.870 62.995 62.100 0.043 0.000 1.143 325 T CB -0.412 68.487 68.868 0.052 0.000 0.866 325 T HN -0.120 nan 8.240 nan 0.000 0.431 326 K N 0.904 121.334 120.400 0.050 0.000 2.207 326 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 326 K C 1.555 178.217 176.600 0.104 0.000 1.046 326 K CA 1.084 57.418 56.287 0.078 0.000 0.929 326 K CB -0.542 31.883 32.500 -0.125 0.000 0.720 326 K HN 0.360 nan 8.250 nan 0.000 0.463 327 L N 0.425 121.676 121.223 0.046 0.000 2.769 327 L HA 0.111 4.450 4.340 -0.000 0.000 0.240 327 L C 1.631 178.565 176.870 0.107 0.000 1.163 327 L CA 0.111 55.000 54.840 0.082 0.000 0.962 327 L CB -0.016 42.057 42.059 0.023 0.000 1.258 327 L HN -0.035 nan 8.230 nan 0.000 0.513 328 I N 0.884 121.518 120.570 0.107 0.000 2.208 328 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 328 I C -0.122 176.091 176.117 0.159 0.000 1.097 328 I CA 1.501 62.872 61.300 0.118 0.000 1.363 328 I CB -1.881 36.177 38.000 0.096 0.000 1.051 328 I HN 0.213 nan 8.210 nan 0.000 0.413 329 P HA -0.084 nan 4.420 nan 0.000 0.214 329 P C 1.818 179.248 177.300 0.216 0.000 1.162 329 P CA 1.664 64.862 63.100 0.164 0.000 0.879 329 P CB -0.132 31.660 31.700 0.154 0.000 0.786 330 T N 0.064 114.736 114.554 0.197 0.000 2.529 330 T HA -0.206 4.143 4.350 -0.000 0.000 0.261 330 T C 1.755 176.552 174.700 0.162 0.000 1.110 330 T CA 1.503 63.712 62.100 0.181 0.000 1.192 330 T CB -0.926 68.045 68.868 0.172 0.000 0.864 330 T HN 0.122 nan 8.240 nan 0.000 0.407 331 R N 0.198 120.776 120.500 0.130 0.000 2.185 331 R HA -0.174 4.166 4.340 -0.000 0.000 0.247 331 R C 2.447 178.809 176.300 0.103 0.000 1.159 331 R CA 1.347 57.501 56.100 0.090 0.000 0.988 331 R CB -0.499 29.841 30.300 0.067 0.000 0.871 331 R HN 0.564 nan 8.270 nan 0.000 0.458 332 H N 0.405 119.526 119.070 0.086 0.000 2.363 332 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 332 H C 1.854 177.265 175.328 0.139 0.000 1.074 332 H CA 1.423 57.529 56.048 0.098 0.000 1.354 332 H CB 0.287 30.116 29.762 0.112 0.000 1.397 332 H HN -0.015 nan 8.280 nan 0.000 0.516 333 V N 1.382 121.488 119.914 0.320 0.000 2.379 333 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 333 V C 2.951 179.163 176.094 0.196 0.000 1.044 333 V CA 1.690 64.207 62.300 0.361 0.000 1.036 333 V CB -0.624 31.387 31.823 0.314 0.000 0.664 333 V HN 0.370 nan 8.190 nan 0.000 0.453 334 M N -0.128 119.527 119.600 0.093 0.000 2.149 334 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 334 M C 2.343 178.628 176.300 -0.025 0.000 1.064 334 M CA 2.212 57.523 55.300 0.018 0.000 1.102 334 M CB -0.162 32.431 32.600 -0.012 0.000 1.369 334 M HN 0.449 nan 8.290 nan 0.000 0.408 335 S N -0.405 115.261 115.700 -0.057 0.000 2.395 335 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 335 S C 1.724 176.224 174.600 -0.166 0.000 1.027 335 S CA 1.476 59.606 58.200 -0.116 0.000 0.965 335 S CB -0.176 62.939 63.200 -0.141 0.000 0.812 335 S HN 0.659 nan 8.310 nan 0.000 0.482 336 E N -1.654 118.426 120.200 -0.201 0.000 2.190 336 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 336 E C 1.021 177.374 176.600 -0.412 0.000 0.978 336 E CA 0.697 56.891 56.400 -0.343 0.000 0.839 336 E CB 0.071 29.493 29.700 -0.464 0.000 0.787 336 E HN 0.724 nan 8.360 nan 0.000 0.473 337 Y N -1.127 119.173 120.300 0.001 0.000 2.664 337 Y HA 0.351 4.901 4.550 -0.000 0.000 0.278 337 Y C 1.189 177.052 175.900 -0.062 0.000 1.130 337 Y CA 0.314 58.422 58.100 0.012 0.000 1.260 337 Y CB 1.105 39.469 38.460 -0.160 0.000 1.369 337 Y HN 0.181 nan 8.280 nan 0.000 0.499 338 G N 0.888 109.725 108.800 0.062 0.000 2.445 338 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.212 338 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.212 338 G C -1.067 173.826 174.900 -0.011 0.000 1.217 338 G CA -0.419 44.673 45.100 -0.013 0.000 1.002 338 G HN 0.210 nan 8.290 nan 0.000 0.574 339 N N 1.200 119.896 118.700 -0.006 0.000 2.589 339 N HA 0.476 5.216 4.740 -0.000 0.000 0.232 339 N C 0.871 176.471 175.510 0.151 0.000 1.015 339 N CA -0.343 52.740 53.050 0.055 0.000 0.931 339 N CB 0.186 38.698 38.487 0.042 0.000 1.150 339 N HN 0.483 nan 8.380 nan 0.000 0.512 340 M N 2.040 121.669 119.600 0.048 0.000 2.719 340 M HA 0.060 4.539 4.480 -0.000 0.000 0.247 340 M C 1.089 177.397 176.300 0.013 0.000 1.287 340 M CA -0.211 55.086 55.300 -0.004 0.000 1.004 340 M CB -0.424 32.065 32.600 -0.185 0.000 1.514 340 M HN 0.626 nan 8.290 nan 0.000 0.462 341 S N 1.112 116.887 115.700 0.125 0.000 4.112 341 S HA -0.312 4.158 4.470 -0.000 0.000 0.602 341 S C 1.493 176.079 174.600 -0.024 0.000 1.939 341 S CA 2.239 60.477 58.200 0.063 0.000 4.230 341 S CB -1.309 61.838 63.200 -0.088 0.000 0.245 341 S HN 0.731 nan 8.310 nan 0.000 0.530 342 S N 1.785 117.395 115.700 -0.150 0.000 2.419 342 S HA 0.146 4.616 4.470 -0.000 0.000 0.233 342 S C 1.990 176.418 174.600 -0.286 0.000 1.016 342 S CA 1.746 59.805 58.200 -0.235 0.000 0.974 342 S CB -0.952 62.073 63.200 -0.291 0.000 0.786 342 S HN 1.511 nan 8.310 nan 0.000 0.492 343 A N 0.759 123.462 122.820 -0.195 0.000 2.014 343 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 343 A C 2.375 179.970 177.584 0.018 0.000 1.163 343 A CA 0.929 52.886 52.037 -0.134 0.000 0.652 343 A CB -1.462 17.552 19.000 0.022 0.000 0.808 343 A HN 0.658 nan 8.150 nan 0.000 0.449 344 C N -0.564 118.730 119.300 -0.010 0.000 2.349 344 C HA -0.229 4.231 4.460 -0.000 0.000 0.274 344 C C 2.776 177.863 174.990 0.161 0.000 1.178 344 C CA 1.790 60.839 59.018 0.052 0.000 1.769 344 C CB -1.523 26.296 27.740 0.131 0.000 2.047 344 C HN 0.669 nan 8.230 nan 0.000 0.448 345 V N -1.512 118.485 119.914 0.138 0.000 2.594 345 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 345 V C 1.984 178.219 176.094 0.235 0.000 1.069 345 V CA 2.286 64.688 62.300 0.170 0.000 1.082 345 V CB -1.411 30.497 31.823 0.142 0.000 0.680 345 V HN 0.699 nan 8.190 nan 0.000 0.469 346 H N -1.191 117.913 119.070 0.057 0.000 2.395 346 H HA 0.019 4.574 4.556 -0.000 0.000 0.299 346 H C 2.175 177.498 175.328 -0.009 0.000 1.070 346 H CA 1.522 57.561 56.048 -0.015 0.000 1.356 346 H CB -0.084 29.652 29.762 -0.044 0.000 1.401 346 H HN 0.439 nan 8.280 nan 0.000 0.524 347 F N 1.099 121.069 119.950 0.034 0.000 2.126 347 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 347 F C 2.389 178.199 175.800 0.018 0.000 1.096 347 F CA 1.158 59.130 58.000 -0.046 0.000 1.255 347 F CB -0.280 38.620 39.000 -0.166 0.000 0.997 347 F HN 0.093 nan 8.300 nan 0.000 0.479 348 I N -0.707 120.007 120.570 0.241 0.000 2.252 348 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 348 I C 2.346 178.520 176.117 0.094 0.000 1.102 348 I CA 1.133 62.538 61.300 0.175 0.000 1.385 348 I CB -0.645 37.456 38.000 0.169 0.000 1.064 348 I HN 0.117 nan 8.210 nan 0.000 0.414 349 L N 0.521 121.758 121.223 0.022 0.000 2.013 349 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 349 L C 2.336 179.233 176.870 0.044 0.000 1.073 349 L CA 1.717 56.489 54.840 -0.115 0.000 0.753 349 L CB -0.605 41.301 42.059 -0.256 0.000 0.890 349 L HN 0.286 nan 8.230 nan 0.000 0.432 350 D N -0.752 119.666 120.400 0.030 0.000 2.084 350 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 350 D C 2.101 178.430 176.300 0.049 0.000 0.990 350 D CA 1.308 55.323 54.000 0.025 0.000 0.826 350 D CB 0.046 40.794 40.800 -0.087 0.000 0.971 350 D HN 0.167 nan 8.370 nan 0.000 0.453 351 Q N -0.039 119.798 119.800 0.062 0.000 2.014 351 Q HA -0.158 4.181 4.340 -0.000 0.000 0.207 351 Q C 2.074 178.099 176.000 0.043 0.000 0.993 351 Q CA 2.785 58.619 55.803 0.051 0.000 0.850 351 Q CB -1.008 27.784 28.738 0.090 0.000 0.916 351 Q HN 0.225 nan 8.270 nan 0.000 0.417 352 T N 1.116 115.718 114.554 0.081 0.000 2.649 352 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 352 T C 1.625 176.375 174.700 0.082 0.000 1.036 352 T CA 2.306 64.462 62.100 0.094 0.000 1.157 352 T CB -0.454 68.492 68.868 0.131 0.000 0.861 352 T HN 0.642 nan 8.240 nan 0.000 0.445 353 R N 1.084 121.668 120.500 0.140 0.000 2.148 353 R HA 0.095 4.435 4.340 -0.000 0.000 0.223 353 R C 2.238 178.529 176.300 -0.015 0.000 1.088 353 R CA 1.171 57.293 56.100 0.037 0.000 0.985 353 R CB -0.174 30.149 30.300 0.038 0.000 0.880 353 R HN 0.257 nan 8.270 nan 0.000 0.451 354 K N 0.824 121.226 120.400 0.003 0.000 2.031 354 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 354 K C 2.334 178.919 176.600 -0.025 0.000 1.049 354 K CA 1.294 57.572 56.287 -0.015 0.000 0.939 354 K CB -0.176 32.318 32.500 -0.010 0.000 0.717 354 K HN 0.276 nan 8.250 nan 0.000 0.438 355 A N 1.139 123.944 122.820 -0.026 0.000 1.877 355 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 355 A C 2.228 179.797 177.584 -0.026 0.000 1.186 355 A CA 1.999 54.019 52.037 -0.030 0.000 0.620 355 A CB -0.668 18.315 19.000 -0.027 0.000 0.822 355 A HN 0.194 nan 8.150 nan 0.000 0.443 356 S N -0.260 115.420 115.700 -0.033 0.000 2.374 356 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 356 S C 1.844 176.413 174.600 -0.052 0.000 1.037 356 S CA 1.361 59.530 58.200 -0.051 0.000 1.024 356 S CB -0.408 62.737 63.200 -0.092 0.000 0.861 356 S HN 0.505 nan 8.310 nan 0.000 0.456 357 L N 1.270 122.461 121.223 -0.053 0.000 2.201 357 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 357 L C 2.231 179.081 176.870 -0.033 0.000 1.105 357 L CA 1.871 56.682 54.840 -0.049 0.000 0.775 357 L CB -0.840 41.190 42.059 -0.048 0.000 0.913 357 L HN 0.321 nan 8.230 nan 0.000 0.440 358 Q N 0.334 120.118 119.800 -0.026 0.000 2.107 358 Q HA -0.073 4.267 4.340 -0.000 0.000 0.195 358 Q C 1.609 177.601 176.000 -0.014 0.000 0.964 358 Q CA 1.407 57.200 55.803 -0.018 0.000 0.833 358 Q CB -0.130 28.600 28.738 -0.014 0.000 0.910 358 Q HN 0.381 nan 8.270 nan 0.000 0.465 359 N N 0.423 119.115 118.700 -0.014 0.000 2.626 359 N HA 0.019 4.759 4.740 -0.000 0.000 0.193 359 N C 0.273 175.776 175.510 -0.011 0.000 1.213 359 N CA 1.091 54.136 53.050 -0.008 0.000 0.914 359 N CB -0.124 38.361 38.487 -0.003 0.000 0.994 359 N HN 0.486 nan 8.380 nan 0.000 0.447 360 G N 0.308 109.097 108.800 -0.018 0.000 2.246 360 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 360 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 360 G C 0.257 175.143 174.900 -0.024 0.000 1.055 360 G CA 0.103 45.191 45.100 -0.021 0.000 0.851 360 G HN 0.393 nan 8.290 nan 0.000 0.500 361 C N 0.066 119.347 119.300 -0.032 0.000 2.580 361 C HA 0.557 5.017 4.460 -0.000 0.000 0.371 361 C C 2.308 177.270 174.990 -0.047 0.000 1.308 361 C CA 0.307 59.304 59.018 -0.035 0.000 2.428 361 C CB 1.294 29.009 27.740 -0.043 0.000 2.529 361 C HN 0.986 nan 8.230 nan 0.000 0.657 362 S N -0.284 115.390 115.700 -0.044 0.000 2.527 362 S HA 0.063 4.533 4.470 -0.000 0.000 0.222 362 S C 0.504 175.061 174.600 -0.072 0.000 0.985 362 S CA 0.626 58.797 58.200 -0.048 0.000 0.921 362 S CB -0.479 62.702 63.200 -0.032 0.000 0.772 362 S HN 0.993 nan 8.310 nan 0.000 0.529 363 T N -1.898 112.599 114.554 -0.096 0.000 2.841 363 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 363 T C 0.706 175.277 174.700 -0.215 0.000 1.166 363 T CA -0.040 61.970 62.100 -0.149 0.000 1.007 363 T CB 1.190 69.977 68.868 -0.136 0.000 1.253 363 T HN 0.087 nan 8.240 nan 0.000 0.511 364 T N -2.171 112.184 114.554 -0.330 0.000 3.163 364 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 364 T C 1.462 175.906 174.700 -0.426 0.000 1.156 364 T CA 0.546 62.389 62.100 -0.427 0.000 1.072 364 T CB -0.525 67.875 68.868 -0.779 0.000 0.937 364 T HN 1.011 nan 8.240 nan 0.000 0.528 365 G N 1.070 109.555 108.800 -0.525 0.000 3.959 365 G HA2 0.379 4.339 3.960 -0.000 0.000 0.298 365 G HA3 0.379 4.339 3.960 -0.000 0.000 0.298 365 G C -0.199 174.452 174.900 -0.415 0.000 1.211 365 G CA -0.775 43.734 45.100 -0.985 0.000 1.001 365 G HN 0.515 nan 8.290 nan 0.000 0.561 366 E N -0.940 119.139 120.200 -0.202 0.000 2.246 366 E HA -0.261 4.089 4.350 -0.000 0.000 0.211 366 E C 1.505 178.091 176.600 -0.025 0.000 1.278 366 E CA 0.387 56.747 56.400 -0.066 0.000 0.694 366 E CB -1.516 28.188 29.700 0.007 0.000 1.166 366 E HN 1.127 nan 8.360 nan 0.000 0.370 367 G N -1.078 107.692 108.800 -0.050 0.000 2.458 367 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.237 367 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.237 367 G C 0.351 175.261 174.900 0.017 0.000 1.113 367 G CA 0.497 45.589 45.100 -0.015 0.000 0.655 367 G HN 0.200 nan 8.290 nan 0.000 0.513 368 L N 1.049 122.314 121.223 0.069 0.000 2.453 368 L HA 0.496 4.836 4.340 -0.000 0.000 0.261 368 L C 1.691 178.662 176.870 0.168 0.000 1.179 368 L CA 0.912 55.840 54.840 0.145 0.000 0.813 368 L CB 0.755 42.971 42.059 0.262 0.000 1.110 368 L HN 0.407 nan 8.230 nan 0.000 0.466 369 E N 1.039 121.327 120.200 0.147 0.000 2.021 369 E HA 0.012 4.362 4.350 -0.000 0.000 0.189 369 E C 0.108 176.836 176.600 0.213 0.000 0.980 369 E CA 0.758 57.230 56.400 0.120 0.000 0.803 369 E CB 0.282 30.006 29.700 0.041 0.000 0.766 369 E HN 0.525 nan 8.360 nan 0.000 0.449 370 M N 0.013 119.680 119.600 0.111 0.000 2.537 370 M HA 0.479 4.959 4.480 -0.000 0.000 0.324 370 M C 0.056 176.077 176.300 -0.466 0.000 1.187 370 M CA -0.559 54.711 55.300 -0.049 0.000 0.993 370 M CB 2.210 34.711 32.600 -0.164 0.000 1.666 370 M HN 0.140 nan 8.290 nan 0.000 0.461 371 G N 0.254 108.424 108.800 -1.050 0.000 2.766 371 G HA2 0.703 4.663 3.960 -0.000 0.000 0.288 371 G HA3 0.703 4.663 3.960 -0.000 0.000 0.288 371 G C -2.144 172.214 174.900 -0.903 0.000 1.408 371 G CA -0.547 43.387 45.100 -1.944 0.000 0.852 371 G HN 0.561 nan 8.290 nan 0.000 0.487 372 V N -0.012 119.382 119.914 -0.867 0.000 2.686 372 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 372 V C -1.225 174.540 176.094 -0.547 0.000 1.065 372 V CA -0.846 61.075 62.300 -0.630 0.000 0.894 372 V CB 1.554 32.937 31.823 -0.733 0.000 1.004 372 V HN 0.825 nan 8.190 nan 0.000 0.424 373 L N 6.340 127.273 121.223 -0.485 0.000 2.329 373 L HA 0.741 5.081 4.340 -0.000 0.000 0.279 373 L C -1.694 174.912 176.870 -0.440 0.000 1.014 373 L CA -0.299 54.360 54.840 -0.302 0.000 0.814 373 L CB 1.588 43.529 42.059 -0.197 0.000 1.257 373 L HN 0.650 nan 8.230 nan 0.000 0.424 374 F N 2.439 122.313 119.950 -0.126 0.000 2.540 374 F HA 0.720 5.247 4.527 -0.000 0.000 0.317 374 F C 0.518 176.070 175.800 -0.412 0.000 1.104 374 F CA -0.723 57.105 58.000 -0.286 0.000 0.913 374 F CB 2.300 41.113 39.000 -0.311 0.000 1.170 374 F HN 0.435 nan 8.300 nan 0.000 0.450 375 G N 2.959 111.624 108.800 -0.225 0.000 2.530 375 G HA2 0.643 4.602 3.960 -0.000 0.000 0.316 375 G HA3 0.643 4.602 3.960 -0.000 0.000 0.316 375 G C -1.934 172.801 174.900 -0.275 0.000 1.298 375 G CA -0.389 44.581 45.100 -0.216 0.000 0.948 375 G HN 0.271 nan 8.290 nan 0.000 0.486 376 F N 0.997 121.057 119.950 0.183 0.000 2.520 376 F HA 0.847 5.374 4.527 -0.000 0.000 0.322 376 F C 0.699 176.624 175.800 0.209 0.000 1.103 376 F CA -0.745 57.384 58.000 0.215 0.000 0.926 376 F CB 2.640 41.793 39.000 0.255 0.000 1.154 376 F HN 0.776 nan 8.300 nan 0.000 0.453 377 G N 1.210 110.328 108.800 0.531 0.000 2.619 377 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 377 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 377 G C -3.334 171.852 174.900 0.478 0.000 1.330 377 G CA -1.703 43.708 45.100 0.517 0.000 0.789 377 G HN 0.202 nan 8.290 nan 0.000 0.487 378 P HA 0.205 nan 4.420 nan 0.000 0.257 378 P C 0.727 178.188 177.300 0.268 0.000 1.162 378 P CA 1.752 65.019 63.100 0.278 0.000 0.762 378 P CB 0.878 32.713 31.700 0.226 0.000 0.753 379 G N 3.028 111.920 108.800 0.154 0.000 4.399 379 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.159 379 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.159 379 G C -0.603 174.327 174.900 0.051 0.000 1.458 379 G CA -0.325 44.828 45.100 0.089 0.000 0.942 379 G HN 0.548 nan 8.290 nan 0.000 0.306 380 L N 2.815 124.069 121.223 0.052 0.000 2.349 380 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 380 L C -0.464 176.436 176.870 0.050 0.000 1.115 380 L CA -0.090 54.801 54.840 0.085 0.000 0.820 380 L CB 1.617 43.724 42.059 0.079 0.000 1.135 380 L HN 0.250 nan 8.230 nan 0.000 0.445 381 T N 5.572 120.157 114.554 0.052 0.000 2.823 381 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 381 T C -0.457 174.253 174.700 0.016 0.000 0.998 381 T CA -0.386 61.636 62.100 -0.131 0.000 0.994 381 T CB 1.326 69.761 68.868 -0.721 0.000 0.960 381 T HN 0.228 nan 8.240 nan 0.000 0.448 382 I N 3.074 123.665 120.570 0.035 0.000 2.362 382 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 382 I C 0.276 176.431 176.117 0.063 0.000 0.994 382 I CA -1.181 60.234 61.300 0.191 0.000 1.158 382 I CB 1.446 39.625 38.000 0.299 0.000 1.315 382 I HN 0.513 nan 8.210 nan 0.000 0.451 383 E N 4.421 124.652 120.200 0.051 0.000 2.175 383 E HA 0.483 4.832 4.350 -0.000 0.000 0.278 383 E C -0.806 175.800 176.600 0.011 0.000 0.969 383 E CA -0.278 56.117 56.400 -0.008 0.000 0.796 383 E CB 1.747 31.452 29.700 0.008 0.000 1.104 383 E HN 0.450 nan 8.360 nan 0.000 0.395 384 T N 2.145 116.644 114.554 -0.090 0.000 2.833 384 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 384 T C -0.328 174.212 174.700 -0.267 0.000 1.015 384 T CA -0.559 61.381 62.100 -0.266 0.000 0.963 384 T CB 1.013 69.832 68.868 -0.081 0.000 0.955 384 T HN 0.056 nan 8.240 nan 0.000 0.449 385 V N 3.645 123.360 119.914 -0.332 0.000 2.409 385 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 385 V C 0.059 176.013 176.094 -0.233 0.000 1.020 385 V CA -0.929 61.241 62.300 -0.217 0.000 0.848 385 V CB 1.793 33.510 31.823 -0.178 0.000 0.990 385 V HN 0.689 nan 8.190 nan 0.000 0.430 386 V N 7.517 127.362 119.914 -0.114 0.000 2.407 386 V HA 0.584 4.704 4.120 -0.000 0.000 0.278 386 V C -0.357 175.657 176.094 -0.135 0.000 1.037 386 V CA -0.047 62.134 62.300 -0.199 0.000 0.900 386 V CB 1.207 32.845 31.823 -0.309 0.000 0.983 386 V HN 0.744 nan 8.190 nan 0.000 0.459 387 L N 6.028 127.150 121.223 -0.168 0.000 2.303 387 L HA 0.688 5.027 4.340 -0.000 0.000 0.266 387 L C -0.318 176.564 176.870 0.020 0.000 1.011 387 L CA -0.960 53.863 54.840 -0.028 0.000 0.818 387 L CB 2.067 44.175 42.059 0.081 0.000 1.326 387 L HN 0.460 nan 8.230 nan 0.000 0.435 388 K N 0.716 121.200 120.400 0.140 0.000 2.463 388 K HA 0.364 4.684 4.320 -0.000 0.000 0.255 388 K C -0.538 176.211 176.600 0.249 0.000 0.942 388 K CA -0.389 55.971 56.287 0.122 0.000 0.814 388 K CB 2.113 34.570 32.500 -0.071 0.000 1.122 388 K HN 0.765 nan 8.250 nan 0.000 0.425 389 S N 0.728 116.605 115.700 0.296 0.000 2.626 389 S HA 0.390 4.859 4.470 -0.000 0.000 0.257 389 S C 0.336 174.851 174.600 -0.142 0.000 1.288 389 S CA -0.824 57.363 58.200 -0.022 0.000 0.980 389 S CB 0.817 63.883 63.200 -0.223 0.000 0.975 389 S HN 0.364 nan 8.310 nan 0.000 0.577 390 V N -2.848 116.893 119.914 -0.288 0.000 2.680 390 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 390 V C -2.870 173.118 176.094 -0.177 0.000 1.052 390 V CA -2.912 59.268 62.300 -0.199 0.000 0.908 390 V CB 1.347 33.045 31.823 -0.208 0.000 1.001 390 V HN 0.857 nan 8.190 nan 0.000 0.431 391 P HA 0.240 nan 4.420 nan 0.000 0.267 391 P C -0.286 176.953 177.300 -0.101 0.000 1.205 391 P CA 0.224 63.267 63.100 -0.095 0.000 0.765 391 P CB 0.670 32.330 31.700 -0.066 0.000 0.828 392 I N 3.404 123.916 120.570 -0.096 0.000 2.322 392 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 392 I C 0.760 176.840 176.117 -0.063 0.000 1.060 392 I CA 0.561 61.809 61.300 -0.088 0.000 1.309 392 I CB 0.222 38.169 38.000 -0.088 0.000 1.415 392 I HN 0.406 nan 8.210 nan 0.000 0.492 393 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 393 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 393 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 393 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481