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 3dug_1_A DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIXFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR 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 0.000 176.048 176.300 -0.420 0.000 2.045 5 D CA 0.000 53.867 54.000 -0.222 0.000 0.868 5 D CB 0.000 40.734 40.800 -0.109 0.000 0.688 6 F N 0.798 120.752 119.950 0.006 0.000 2.546 6 F HA 0.600 5.127 4.527 -0.001 0.000 0.320 6 F C -0.455 175.344 175.800 -0.001 0.000 1.076 6 F CA -1.002 57.002 58.000 0.007 0.000 0.928 6 F CB 1.924 40.938 39.000 0.024 0.000 1.189 6 F HN 0.073 nan 8.300 nan 0.000 0.465 7 L N 4.467 125.797 121.223 0.177 0.000 2.349 7 L HA 0.568 4.907 4.340 -0.000 0.000 0.278 7 L C -1.081 175.828 176.870 0.065 0.000 0.996 7 L CA -0.467 54.425 54.840 0.087 0.000 0.825 7 L CB 1.425 43.508 42.059 0.039 0.000 1.243 7 L HN 0.595 nan 8.230 nan 0.000 0.412 8 I N 5.337 125.923 120.570 0.027 0.000 2.328 8 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 8 I C 0.076 176.164 176.117 -0.048 0.000 1.012 8 I CA -0.444 60.836 61.300 -0.035 0.000 1.195 8 I CB 1.024 38.986 38.000 -0.065 0.000 1.350 8 I HN 0.373 nan 8.210 nan 0.000 0.464 9 K N 5.854 126.219 120.400 -0.058 0.000 2.234 9 K HA 0.532 4.851 4.320 -0.000 0.000 0.277 9 K C -0.265 176.292 176.600 -0.071 0.000 1.038 9 K CA -0.371 55.888 56.287 -0.047 0.000 0.888 9 K CB 1.587 34.067 32.500 -0.033 0.000 1.091 9 K HN 0.736 nan 8.250 nan 0.000 0.467 10 S N 0.922 116.593 115.700 -0.048 0.000 2.720 10 S HA 0.283 4.752 4.470 -0.000 0.000 0.287 10 S C 0.582 175.169 174.600 -0.022 0.000 1.168 10 S CA -1.008 57.160 58.200 -0.053 0.000 0.832 10 S CB 1.659 64.824 63.200 -0.058 0.000 1.166 10 S HN 0.617 nan 8.310 nan 0.000 0.493 11 K N -0.076 120.311 120.400 -0.023 0.000 2.362 11 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 11 K C 0.776 177.373 176.600 -0.006 0.000 1.046 11 K CA 1.005 57.283 56.287 -0.016 0.000 0.952 11 K CB -0.572 31.916 32.500 -0.021 0.000 0.753 11 K HN 0.967 nan 8.250 nan 0.000 0.466 12 G N -0.882 107.929 108.800 0.017 0.000 2.368 12 G HA2 0.106 4.066 3.960 -0.000 0.000 0.302 12 G HA3 0.106 4.066 3.960 -0.000 0.000 0.302 12 G C -2.111 172.850 174.900 0.102 0.000 1.329 12 G CA -0.550 44.572 45.100 0.037 0.000 0.935 12 G HN 0.193 nan 8.290 nan 0.000 0.590 13 Y N -1.064 119.215 120.300 -0.036 0.000 2.524 13 Y HA 0.800 5.349 4.550 -0.000 0.000 0.347 13 Y C -0.819 175.056 175.900 -0.042 0.000 1.005 13 Y CA -1.832 56.246 58.100 -0.036 0.000 1.025 13 Y CB 1.956 40.397 38.460 -0.032 0.000 1.275 13 Y HN 0.868 nan 8.280 nan 0.000 0.460 14 L N 4.540 125.759 121.223 -0.007 0.000 2.325 14 L HA 0.298 4.637 4.340 -0.000 0.000 0.284 14 L C -0.255 176.579 176.870 -0.059 0.000 1.089 14 L CA 0.114 54.895 54.840 -0.098 0.000 0.836 14 L CB 0.032 42.062 42.059 -0.048 0.000 1.184 14 L HN 0.798 nan 8.230 nan 0.000 0.444 15 D N 4.504 124.772 120.400 -0.220 0.000 2.348 15 D HA -0.060 4.580 4.640 -0.000 0.000 0.259 15 D C 1.216 177.483 176.300 -0.055 0.000 1.296 15 D CA 0.080 54.023 54.000 -0.095 0.000 0.931 15 D CB 0.594 41.300 40.800 -0.158 0.000 1.067 15 D HN 0.672 nan 8.370 nan 0.000 0.503 16 I N 3.734 124.293 120.570 -0.018 0.000 2.493 16 I HA -0.236 3.933 4.170 -0.000 0.000 0.254 16 I C 2.042 178.147 176.117 -0.019 0.000 1.160 16 I CA 1.181 62.468 61.300 -0.021 0.000 1.445 16 I CB 0.162 38.156 38.000 -0.010 0.000 1.086 16 I HN 0.398 nan 8.210 nan 0.000 0.433 17 Q N -0.412 119.375 119.800 -0.022 0.000 2.083 17 Q HA -0.134 4.205 4.340 -0.000 0.000 0.198 17 Q C 2.269 178.257 176.000 -0.019 0.000 0.969 17 Q CA 2.203 57.996 55.803 -0.016 0.000 0.838 17 Q CB -0.550 28.176 28.738 -0.020 0.000 0.900 17 Q HN 0.687 nan 8.270 nan 0.000 0.436 18 T N -4.228 110.306 114.554 -0.033 0.000 3.039 18 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 18 T C 1.263 175.939 174.700 -0.041 0.000 1.052 18 T CA 0.903 62.981 62.100 -0.036 0.000 1.125 18 T CB 0.477 69.316 68.868 -0.048 0.000 0.908 18 T HN 0.370 nan 8.240 nan 0.000 0.473 19 G N 0.872 109.641 108.800 -0.052 0.000 2.140 19 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.211 19 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.211 19 G C -0.365 174.489 174.900 -0.076 0.000 1.013 19 G CA 0.008 45.075 45.100 -0.054 0.000 0.705 19 G HN 0.757 nan 8.290 nan 0.000 0.508 20 E N 0.421 120.556 120.200 -0.109 0.000 2.171 20 E HA 0.608 4.957 4.350 -0.000 0.000 0.271 20 E C 0.899 177.376 176.600 -0.205 0.000 0.916 20 E CA -1.143 55.174 56.400 -0.138 0.000 0.774 20 E CB 0.638 30.256 29.700 -0.138 0.000 1.128 20 E HN 0.615 nan 8.360 nan 0.000 0.403 21 I N 2.760 123.227 120.570 -0.171 0.000 2.505 21 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 21 I C -0.113 175.864 176.117 -0.234 0.000 1.104 21 I CA 0.125 61.308 61.300 -0.194 0.000 1.387 21 I CB 0.029 37.959 38.000 -0.116 0.000 1.404 21 I HN 0.313 nan 8.210 nan 0.000 0.528 22 I N 5.863 126.202 120.570 -0.385 0.000 2.406 22 I HA 0.324 4.493 4.170 -0.000 0.000 0.290 22 I C 0.020 176.040 176.117 -0.160 0.000 0.999 22 I CA -0.811 60.286 61.300 -0.340 0.000 1.124 22 I CB 1.825 39.495 38.000 -0.550 0.000 1.289 22 I HN 0.572 nan 8.210 nan 0.000 0.441 23 K N 5.632 126.003 120.400 -0.048 0.000 2.292 23 K HA 0.679 4.998 4.320 -0.000 0.000 0.290 23 K C -0.809 175.837 176.600 0.076 0.000 1.083 23 K CA -0.013 56.286 56.287 0.021 0.000 0.918 23 K CB 0.626 33.125 32.500 -0.002 0.000 1.089 23 K HN 0.752 nan 8.250 nan 0.000 0.473 24 A N 3.740 126.645 122.820 0.142 0.000 2.612 24 A HA 0.404 4.724 4.320 -0.000 0.000 0.293 24 A C -1.625 176.004 177.584 0.075 0.000 1.075 24 A CA -1.021 51.092 52.037 0.127 0.000 0.680 24 A CB 1.115 20.240 19.000 0.208 0.000 1.279 24 A HN 0.614 nan 8.150 nan 0.000 0.411 25 D N 0.431 120.848 120.400 0.028 0.000 2.294 25 D HA 0.614 5.254 4.640 -0.000 0.000 0.250 25 D C -0.546 175.735 176.300 -0.032 0.000 1.058 25 D CA 0.148 54.147 54.000 -0.001 0.000 0.950 25 D CB 1.235 42.035 40.800 0.000 0.000 1.158 25 D HN 0.412 nan 8.370 nan 0.000 0.453 26 L N 1.671 122.871 121.223 -0.039 0.000 2.325 26 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 26 L C -0.624 176.245 176.870 -0.003 0.000 1.004 26 L CA -1.044 53.763 54.840 -0.054 0.000 0.823 26 L CB 1.479 43.489 42.059 -0.083 0.000 1.236 26 L HN 0.078 nan 8.230 nan 0.000 0.415 27 L N 5.066 126.291 121.223 0.002 0.000 2.292 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 27 L C -0.539 176.362 176.870 0.052 0.000 1.065 27 L CA 0.031 54.891 54.840 0.033 0.000 0.806 27 L CB 0.813 42.884 42.059 0.020 0.000 1.175 27 L HN 0.331 nan 8.230 nan 0.000 0.431 28 I N 5.848 126.480 120.570 0.103 0.000 2.389 28 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 28 I C -0.236 175.961 176.117 0.133 0.000 0.999 28 I CA -0.447 60.932 61.300 0.132 0.000 1.129 28 I CB 1.345 39.467 38.000 0.204 0.000 1.288 28 I HN 0.739 nan 8.210 nan 0.000 0.444 29 R N 4.863 125.420 120.500 0.095 0.000 2.626 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.274 29 R C -0.607 175.734 176.300 0.068 0.000 1.031 29 R CA -0.602 55.544 56.100 0.077 0.000 0.898 29 R CB 1.259 31.585 30.300 0.042 0.000 1.222 29 R HN 0.505 nan 8.270 nan 0.000 0.455 30 N N 1.356 120.095 118.700 0.064 0.000 2.727 30 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 30 N C 0.604 176.151 175.510 0.062 0.000 1.048 30 N CA 1.606 54.690 53.050 0.056 0.000 0.714 30 N CB -1.214 37.296 38.487 0.039 0.000 0.959 30 N HN 1.256 nan 8.380 nan 0.000 0.544 31 G N -1.128 107.722 108.800 0.083 0.000 2.168 31 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.257 31 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.257 31 G C -0.036 174.905 174.900 0.067 0.000 0.997 31 G CA 1.173 46.318 45.100 0.076 0.000 0.708 31 G HN 0.614 nan 8.290 nan 0.000 0.520 32 K N -0.731 119.711 120.400 0.070 0.000 2.318 32 K HA 0.629 4.948 4.320 -0.000 0.000 0.249 32 K C 0.283 176.925 176.600 0.071 0.000 0.942 32 K CA -1.195 55.134 56.287 0.070 0.000 0.808 32 K CB 1.864 34.401 32.500 0.061 0.000 1.189 32 K HN 0.118 nan 8.250 nan 0.000 0.428 33 I N 2.939 123.553 120.570 0.073 0.000 2.483 33 I HA -0.047 4.123 4.170 -0.000 0.000 0.291 33 I C 1.153 177.295 176.117 0.041 0.000 1.112 33 I CA 0.130 61.455 61.300 0.043 0.000 1.350 33 I CB 0.761 38.768 38.000 0.012 0.000 1.419 33 I HN 0.818 nan 8.210 nan 0.000 0.523 34 A N 5.058 127.899 122.820 0.035 0.000 1.874 34 A HA 0.070 4.389 4.320 -0.000 0.000 0.214 34 A C 0.810 178.403 177.584 0.016 0.000 1.189 34 A CA 1.162 53.218 52.037 0.031 0.000 0.615 34 A CB 0.079 19.098 19.000 0.033 0.000 0.830 34 A HN 0.660 nan 8.150 nan 0.000 0.443 35 E N -2.141 118.060 120.200 0.000 0.000 2.392 35 E HA 0.697 5.047 4.350 -0.000 0.000 0.279 35 E C -1.740 174.838 176.600 -0.036 0.000 0.964 35 E CA -0.310 56.084 56.400 -0.011 0.000 0.777 35 E CB 1.866 31.566 29.700 -0.000 0.000 1.249 35 E HN 0.242 nan 8.360 nan 0.000 0.449 36 I N 2.697 123.242 120.570 -0.041 0.000 2.478 36 I HA 0.798 4.968 4.170 -0.000 0.000 0.287 36 I C 0.512 176.622 176.117 -0.010 0.000 1.042 36 I CA -0.205 61.057 61.300 -0.064 0.000 1.067 36 I CB 1.698 39.625 38.000 -0.123 0.000 1.233 36 I HN 0.703 nan 8.210 nan 0.000 0.431 37 G N 5.816 114.619 108.800 0.004 0.000 2.217 37 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.126 37 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.126 37 G C -1.316 173.594 174.900 0.017 0.000 1.293 37 G CA -0.875 44.240 45.100 0.026 0.000 1.219 37 G HN 0.396 nan 8.290 nan 0.000 0.477 38 K N 1.250 121.658 120.400 0.013 0.000 2.227 38 K HA 0.589 4.908 4.320 -0.000 0.000 0.280 38 K C -0.326 176.277 176.600 0.005 0.000 1.041 38 K CA -0.323 55.969 56.287 0.008 0.000 0.905 38 K CB 1.605 34.110 32.500 0.007 0.000 1.068 38 K HN 0.429 nan 8.250 nan 0.000 0.470 39 I N 0.513 121.085 120.570 0.003 0.000 2.846 39 I HA 0.233 4.402 4.170 -0.000 0.000 0.307 39 I C 0.192 176.309 176.117 0.001 0.000 1.053 39 I CA -0.939 60.363 61.300 0.002 0.000 1.050 39 I CB 1.402 39.404 38.000 0.002 0.000 1.239 39 I HN 0.594 nan 8.210 nan 0.000 0.439 40 N N 1.814 120.514 118.700 -0.000 0.000 2.406 40 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 40 N C 0.819 176.327 175.510 -0.005 0.000 1.203 40 N CA 0.086 53.134 53.050 -0.003 0.000 0.945 40 N CB 0.717 39.202 38.487 -0.003 0.000 1.165 40 N HN 0.713 nan 8.380 nan 0.000 0.485 41 T N 2.168 116.719 114.554 -0.005 0.000 3.194 41 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 41 T C 1.152 175.846 174.700 -0.010 0.000 1.132 41 T CA 0.657 62.753 62.100 -0.006 0.000 1.028 41 T CB 0.035 68.900 68.868 -0.004 0.000 0.976 41 T HN 0.450 nan 8.240 nan 0.000 0.535 42 K N 0.419 120.812 120.400 -0.011 0.000 2.459 42 K HA 0.069 4.388 4.320 -0.000 0.000 0.193 42 K C 1.587 178.176 176.600 -0.018 0.000 1.030 42 K CA 0.390 56.669 56.287 -0.013 0.000 1.026 42 K CB 0.222 32.715 32.500 -0.011 0.000 0.809 42 K HN 0.300 nan 8.250 nan 0.000 0.504 43 D N 0.030 120.417 120.400 -0.021 0.000 2.355 43 D HA 0.103 4.743 4.640 -0.000 0.000 0.233 43 D C 0.355 176.629 176.300 -0.042 0.000 0.997 43 D CA 0.844 54.827 54.000 -0.028 0.000 0.920 43 D CB 0.535 41.320 40.800 -0.025 0.000 1.063 43 D HN 0.094 nan 8.370 nan 0.000 0.465 44 A N -0.773 122.016 122.820 -0.051 0.000 2.733 44 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 44 A C -0.356 177.180 177.584 -0.081 0.000 1.252 44 A CA 0.100 52.087 52.037 -0.084 0.000 0.677 44 A CB 0.503 19.429 19.000 -0.123 0.000 1.361 44 A HN 0.157 nan 8.150 nan 0.000 0.528 45 T N -1.198 113.275 114.554 -0.135 0.000 2.882 45 T HA 0.568 4.917 4.350 -0.000 0.000 0.287 45 T C -0.434 174.265 174.700 -0.002 0.000 1.014 45 T CA -0.330 61.716 62.100 -0.090 0.000 1.049 45 T CB 0.769 69.545 68.868 -0.155 0.000 1.001 45 T HN 0.973 nan 8.240 nan 0.000 0.525 46 V N 3.467 123.403 119.914 0.036 0.000 2.448 46 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 46 V C 0.137 176.276 176.094 0.076 0.000 1.025 46 V CA -0.907 61.425 62.300 0.054 0.000 0.859 46 V CB 1.380 33.214 31.823 0.018 0.000 0.988 46 V HN 0.868 nan 8.190 nan 0.000 0.431 47 I N 3.923 124.539 120.570 0.077 0.000 2.276 47 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 47 I C 0.747 176.826 176.117 -0.063 0.000 1.109 47 I CA 0.226 61.531 61.300 0.008 0.000 1.229 47 I CB 1.102 39.080 38.000 -0.037 0.000 1.452 47 I HN 0.590 nan 8.210 nan 0.000 0.497 48 S N 7.386 123.059 115.700 -0.045 0.000 2.423 48 S HA 0.341 4.810 4.470 -0.000 0.000 0.302 48 S C -0.079 174.465 174.600 -0.093 0.000 1.143 48 S CA -0.231 57.935 58.200 -0.057 0.000 1.080 48 S CB -0.108 63.074 63.200 -0.029 0.000 1.081 48 S HN 0.569 nan 8.310 nan 0.000 0.522 49 I N 8.042 128.533 120.570 -0.133 0.000 2.948 49 I HA 0.367 4.537 4.170 -0.000 0.000 0.308 49 I C -2.040 174.005 176.117 -0.119 0.000 1.478 49 I CA -1.817 59.384 61.300 -0.165 0.000 0.843 49 I CB 1.620 39.416 38.000 -0.340 0.000 2.100 49 I HN 0.470 nan 8.210 nan 0.000 0.625 50 P HA 0.074 nan 4.420 nan 0.000 0.236 50 P C 0.234 177.510 177.300 -0.041 0.000 1.177 50 P CA 0.845 63.914 63.100 -0.051 0.000 0.773 50 P CB 0.211 31.889 31.700 -0.036 0.000 0.878 51 D N -0.627 119.749 120.400 -0.040 0.000 2.346 51 D HA 0.078 4.717 4.640 -0.000 0.000 0.206 51 D C 0.728 177.012 176.300 -0.026 0.000 1.001 51 D CA 0.355 54.339 54.000 -0.027 0.000 0.871 51 D CB -0.072 40.716 40.800 -0.019 0.000 0.943 51 D HN 0.177 nan 8.370 nan 0.000 0.518 52 L N 1.103 122.303 121.223 -0.037 0.000 2.325 52 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 52 L C -0.280 176.577 176.870 -0.022 0.000 1.054 52 L CA -0.964 53.861 54.840 -0.026 0.000 0.804 52 L CB 1.426 43.468 42.059 -0.028 0.000 1.200 52 L HN -0.159 nan 8.230 nan 0.000 0.436 53 I N 3.213 123.777 120.570 -0.010 0.000 2.365 53 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 53 I C -0.292 175.835 176.117 0.017 0.000 1.004 53 I CA -0.196 61.102 61.300 -0.004 0.000 1.311 53 I CB 1.193 39.180 38.000 -0.021 0.000 1.401 53 I HN 0.241 nan 8.210 nan 0.000 0.491 54 L N 7.645 128.897 121.223 0.048 0.000 2.275 54 L HA 0.554 4.893 4.340 -0.000 0.000 0.288 54 L C -0.102 176.812 176.870 0.074 0.000 1.046 54 L CA -0.229 54.658 54.840 0.078 0.000 0.805 54 L CB 0.856 42.973 42.059 0.097 0.000 1.193 54 L HN 0.467 nan 8.230 nan 0.000 0.426 55 I N 1.121 121.713 120.570 0.037 0.000 2.846 55 I HA 0.748 4.918 4.170 -0.000 0.000 0.307 55 I C -2.569 173.549 176.117 0.002 0.000 1.053 55 I CA -2.596 58.705 61.300 0.001 0.000 1.050 55 I CB 1.941 39.896 38.000 -0.075 0.000 1.239 55 I HN 0.335 nan 8.210 nan 0.000 0.439 56 P HA 0.161 nan 4.420 nan 0.000 0.269 56 P C 0.053 177.329 177.300 -0.040 0.000 1.215 56 P CA -0.031 63.070 63.100 0.002 0.000 0.780 56 P CB 0.420 32.131 31.700 0.018 0.000 0.898 57 G N 2.402 111.186 108.800 -0.025 0.000 2.353 57 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 57 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 57 G C -0.205 174.641 174.900 -0.091 0.000 1.295 57 G CA -0.352 44.711 45.100 -0.063 0.000 0.884 57 G HN 0.387 nan 8.290 nan 0.000 0.537 58 L N 1.537 122.618 121.223 -0.236 0.000 2.418 58 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 58 L C 0.724 177.569 176.870 -0.042 0.000 1.143 58 L CA -0.114 54.515 54.840 -0.353 0.000 0.809 58 L CB 1.031 42.498 42.059 -0.987 0.000 1.124 58 L HN 0.361 nan 8.230 nan 0.000 0.456 59 M N 1.851 121.562 119.600 0.184 0.000 2.393 59 M HA 0.346 4.826 4.480 -0.000 0.000 0.299 59 M C -1.347 175.358 176.300 0.675 0.000 1.103 59 M CA -0.580 54.998 55.300 0.465 0.000 0.910 59 M CB 2.383 35.155 32.600 0.287 0.000 1.659 59 M HN 0.388 nan 8.290 nan 0.000 0.445 60 D N 0.851 121.640 120.400 0.648 0.000 2.391 60 D HA 0.310 4.949 4.640 -0.000 0.000 0.245 60 D C 0.301 176.869 176.300 0.447 0.000 1.069 60 D CA -0.053 54.239 54.000 0.487 0.000 0.831 60 D CB 1.760 42.647 40.800 0.145 0.000 1.204 60 D HN 0.702 nan 8.370 nan 0.000 0.503 61 S N 2.431 118.370 115.700 0.398 0.000 2.575 61 S HA 0.033 4.503 4.470 -0.000 0.000 0.215 61 S C 0.411 175.131 174.600 0.201 0.000 0.966 61 S CA 0.027 58.489 58.200 0.437 0.000 0.911 61 S CB -0.116 63.310 63.200 0.376 0.000 0.780 61 S HN 0.579 nan 8.310 nan 0.000 0.514 62 H N 0.451 119.510 119.070 -0.017 0.000 3.059 62 H HA 0.524 5.080 4.556 -0.000 0.000 0.302 62 H C -1.015 174.189 175.328 -0.206 0.000 1.264 62 H CA -0.553 55.408 56.048 -0.146 0.000 1.615 62 H CB 1.201 30.864 29.762 -0.166 0.000 1.795 62 H HN 0.266 nan 8.280 nan 0.000 0.556 63 V N 0.857 120.596 119.914 -0.292 0.000 3.102 63 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 63 V C -0.589 175.214 176.094 -0.484 0.000 1.135 63 V CA -0.836 61.315 62.300 -0.250 0.000 1.022 63 V CB 2.557 34.317 31.823 -0.105 0.000 1.056 63 V HN 0.716 nan 8.190 nan 0.000 0.436 64 H N 2.583 121.665 119.070 0.020 0.000 2.448 64 H HA 0.499 5.055 4.556 -0.000 0.000 0.237 64 H C 0.634 175.995 175.328 0.055 0.000 1.391 64 H CA -0.267 55.779 56.048 -0.003 0.000 1.477 64 H CB 1.465 31.210 29.762 -0.029 0.000 1.520 64 H HN 0.641 nan 8.280 nan 0.000 0.502 65 I N 0.642 121.192 120.570 -0.034 0.000 2.202 65 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 65 I C 1.232 177.252 176.117 -0.162 0.000 1.091 65 I CA 0.987 62.096 61.300 -0.318 0.000 1.368 65 I CB 0.478 38.309 38.000 -0.281 0.000 1.058 65 I HN 0.164 nan 8.210 nan 0.000 0.410 66 V N 1.412 121.291 119.914 -0.058 0.000 2.498 66 V HA 0.709 4.828 4.120 -0.000 0.000 0.279 66 V C -0.064 176.029 176.094 -0.001 0.000 1.048 66 V CA 0.230 62.520 62.300 -0.016 0.000 0.967 66 V CB 0.416 32.225 31.823 -0.022 0.000 0.988 66 V HN 0.393 nan 8.190 nan 0.000 0.473 67 G N 4.341 113.147 108.800 0.009 0.000 2.343 67 G HA2 0.059 4.019 3.960 -0.000 0.000 0.298 67 G HA3 0.059 4.019 3.960 -0.000 0.000 0.298 67 G C -1.332 173.524 174.900 -0.075 0.000 1.644 67 G CA -0.807 44.270 45.100 -0.040 0.000 0.958 67 G HN 0.994 nan 8.290 nan 0.000 0.702 68 N N 0.673 119.302 118.700 -0.118 0.000 2.431 68 N HA 0.227 4.967 4.740 -0.000 0.000 0.265 68 N C 0.186 175.369 175.510 -0.545 0.000 1.184 68 N CA -0.228 52.691 53.050 -0.219 0.000 0.943 68 N CB 1.121 39.562 38.487 -0.076 0.000 1.080 68 N HN 0.426 nan 8.380 nan 0.000 0.477 69 D N 0.776 120.379 120.400 -1.330 0.000 2.369 69 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 69 D C -0.281 175.483 176.300 -0.893 0.000 1.077 69 D CA 0.240 53.480 54.000 -1.267 0.000 0.842 69 D CB 0.285 40.051 40.800 -1.724 0.000 0.947 69 D HN 0.313 nan 8.370 nan 0.000 0.509 70 S N 1.368 116.770 115.700 -0.497 0.000 2.548 70 S HA 0.197 4.666 4.470 -0.000 0.000 0.277 70 S C 0.565 175.132 174.600 -0.055 0.000 1.315 70 S CA -0.178 58.018 58.200 -0.007 0.000 1.050 70 S CB 1.398 64.755 63.200 0.261 0.000 0.918 70 S HN -0.029 nan 8.310 nan 0.000 0.497 71 K N 1.097 121.489 120.400 -0.012 0.000 2.316 71 K HA 0.818 5.138 4.320 -0.000 0.000 0.234 71 K C 0.551 177.155 176.600 0.006 0.000 1.054 71 K CA -0.395 55.879 56.287 -0.021 0.000 0.879 71 K CB 1.139 33.624 32.500 -0.026 0.000 1.252 71 K HN 0.914 nan 8.250 nan 0.000 0.471 72 G N 0.647 109.446 108.800 -0.003 0.000 2.757 72 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.638 72 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.638 72 G C 0.369 175.270 174.900 0.002 0.000 1.344 72 G CA 0.040 45.142 45.100 0.004 0.000 0.855 72 G HN 0.550 nan 8.290 nan 0.000 0.537 73 E N 0.493 120.695 120.200 0.003 0.000 2.150 73 E HA -0.044 4.305 4.350 -0.000 0.000 0.193 73 E C 2.291 178.894 176.600 0.005 0.000 0.985 73 E CA 1.567 57.967 56.400 0.000 0.000 0.814 73 E CB -0.106 29.594 29.700 0.000 0.000 0.752 73 E HN 0.818 nan 8.360 nan 0.000 0.466 74 E N 0.928 121.136 120.200 0.013 0.000 2.265 74 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 74 E C 1.657 178.272 176.600 0.024 0.000 0.996 74 E CA 1.396 57.808 56.400 0.020 0.000 0.832 74 E CB -0.108 29.608 29.700 0.027 0.000 0.756 74 E HN 0.166 nan 8.360 nan 0.000 0.491 75 S N -0.515 115.199 115.700 0.023 0.000 2.577 75 S HA 0.125 4.595 4.470 -0.000 0.000 0.219 75 S C 1.553 176.156 174.600 0.005 0.000 0.962 75 S CA -0.392 57.825 58.200 0.027 0.000 0.921 75 S CB -0.006 63.215 63.200 0.035 0.000 0.789 75 S HN 0.183 nan 8.310 nan 0.000 0.497 76 I N 2.149 122.717 120.570 -0.004 0.000 2.315 76 I HA 0.176 4.345 4.170 -0.000 0.000 0.248 76 I C 2.063 178.164 176.117 -0.027 0.000 1.117 76 I CA 1.161 62.449 61.300 -0.020 0.000 1.404 76 I CB -0.255 37.732 38.000 -0.021 0.000 1.071 76 I HN 0.447 nan 8.210 nan 0.000 0.419 77 A N -0.687 122.124 122.820 -0.014 0.000 2.545 77 A HA 0.216 4.535 4.320 -0.000 0.000 0.277 77 A C 0.196 177.776 177.584 -0.006 0.000 1.301 77 A CA -0.397 51.630 52.037 -0.017 0.000 0.935 77 A CB -0.629 18.365 19.000 -0.009 0.000 1.093 77 A HN 0.215 nan 8.150 nan 0.000 0.519 78 D N 1.768 122.169 120.400 0.002 0.000 2.443 78 D HA 0.208 4.847 4.640 -0.000 0.000 0.239 78 D C 1.035 177.342 176.300 0.012 0.000 1.136 78 D CA 0.664 54.677 54.000 0.021 0.000 0.879 78 D CB 1.076 41.899 40.800 0.040 0.000 1.195 78 D HN 0.430 nan 8.370 nan 0.000 0.443 79 S N 0.472 116.195 115.700 0.038 0.000 2.624 79 S HA 0.108 4.577 4.470 -0.000 0.000 0.263 79 S C 1.444 176.053 174.600 0.015 0.000 1.287 79 S CA 0.049 58.274 58.200 0.041 0.000 0.990 79 S CB 1.074 64.344 63.200 0.118 0.000 0.950 79 S HN 0.394 nan 8.310 nan 0.000 0.561 80 S N 0.067 115.731 115.700 -0.060 0.000 2.442 80 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 80 S C 1.533 176.041 174.600 -0.154 0.000 1.007 80 S CA 0.890 59.005 58.200 -0.141 0.000 0.965 80 S CB -1.029 62.036 63.200 -0.225 0.000 0.773 80 S HN 0.831 nan 8.310 nan 0.000 0.504 81 H N 0.329 119.403 119.070 0.006 0.000 2.456 81 H HA 0.060 4.616 4.556 0.000 0.000 0.296 81 H C 1.985 177.331 175.328 0.031 0.000 1.079 81 H CA 1.634 57.689 56.048 0.011 0.000 1.322 81 H CB -0.313 29.450 29.762 0.001 0.000 1.388 81 H HN 0.470 nan 8.280 nan 0.000 0.538 82 M N 0.719 120.409 119.600 0.150 0.000 2.159 82 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 82 M C 2.384 178.837 176.300 0.254 0.000 1.063 82 M CA 1.514 56.917 55.300 0.171 0.000 1.110 82 M CB -0.566 32.142 32.600 0.181 0.000 1.374 82 M HN 0.172 nan 8.290 nan 0.000 0.411 83 G N -1.742 107.154 108.800 0.161 0.000 2.443 83 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 83 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 83 G C 1.399 176.374 174.900 0.124 0.000 1.131 83 G CA 1.316 46.500 45.100 0.141 0.000 0.775 83 G HN 0.504 nan 8.290 nan 0.000 0.547 84 T N 0.676 115.277 114.554 0.079 0.000 2.851 84 T HA -0.051 4.299 4.350 -0.000 0.000 0.262 84 T C 2.590 177.322 174.700 0.054 0.000 1.043 84 T CA 0.942 63.075 62.100 0.056 0.000 1.140 84 T CB -0.174 68.729 68.868 0.057 0.000 0.872 84 T HN 0.054 nan 8.240 nan 0.000 0.446 85 V N 0.077 120.019 119.914 0.047 0.000 2.282 85 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 85 V C 2.071 178.116 176.094 -0.083 0.000 1.057 85 V CA 1.641 63.912 62.300 -0.049 0.000 1.032 85 V CB -0.730 31.024 31.823 -0.116 0.000 0.645 85 V HN 0.600 nan 8.190 nan 0.000 0.447 86 W N 0.412 121.698 121.300 -0.024 0.000 2.374 86 W HA -0.011 4.649 4.660 -0.000 0.000 0.288 86 W C 2.491 178.968 176.519 -0.071 0.000 1.218 86 W CA 1.209 58.532 57.345 -0.036 0.000 1.245 86 W CB -0.760 28.684 29.460 -0.027 0.000 1.126 86 W HN 0.304 nan 8.180 nan 0.000 0.545 87 G N -0.020 108.864 108.800 0.141 0.000 2.440 87 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 87 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 87 G C 1.435 176.319 174.900 -0.025 0.000 1.154 87 G CA 1.589 46.699 45.100 0.017 0.000 0.767 87 G HN 0.133 nan 8.290 nan 0.000 0.552 88 V N 0.541 120.442 119.914 -0.021 0.000 2.255 88 V HA -0.204 3.915 4.120 -0.000 0.000 0.247 88 V C 3.031 179.096 176.094 -0.049 0.000 1.051 88 V CA 1.671 63.946 62.300 -0.043 0.000 1.018 88 V CB -0.699 31.094 31.823 -0.049 0.000 0.641 88 V HN 0.247 nan 8.190 nan 0.000 0.445 89 V N 0.801 120.683 119.914 -0.054 0.000 2.282 89 V HA -0.291 3.828 4.120 -0.000 0.000 0.249 89 V C 2.279 178.376 176.094 0.005 0.000 1.057 89 V CA 2.426 64.703 62.300 -0.039 0.000 1.032 89 V CB -0.851 30.916 31.823 -0.093 0.000 0.645 89 V HN 0.591 nan 8.190 nan 0.000 0.447 90 N N -0.024 118.678 118.700 0.003 0.000 2.354 90 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 90 N C 1.815 177.234 175.510 -0.152 0.000 1.021 90 N CA 1.335 54.328 53.050 -0.095 0.000 0.887 90 N CB -0.337 37.941 38.487 -0.349 0.000 0.974 90 N HN 0.498 nan 8.380 nan 0.000 0.437 91 A N 1.194 123.939 122.820 -0.126 0.000 1.902 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 91 A C 2.188 179.725 177.584 -0.078 0.000 1.181 91 A CA 1.627 53.599 52.037 -0.108 0.000 0.623 91 A CB -0.527 18.418 19.000 -0.093 0.000 0.818 91 A HN 0.403 nan 8.150 nan 0.000 0.443 92 E N 0.092 120.257 120.200 -0.059 0.000 2.031 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 92 E C 1.938 178.530 176.600 -0.014 0.000 0.994 92 E CA 1.619 57.991 56.400 -0.047 0.000 0.800 92 E CB -0.161 29.523 29.700 -0.027 0.000 0.752 92 E HN 0.583 nan 8.360 nan 0.000 0.447 93 K N -0.418 119.991 120.400 0.014 0.000 2.152 93 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 93 K C 2.206 178.851 176.600 0.076 0.000 1.048 93 K CA 1.736 58.058 56.287 0.058 0.000 0.933 93 K CB -0.116 32.438 32.500 0.090 0.000 0.721 93 K HN 0.182 nan 8.250 nan 0.000 0.447 94 T N 1.585 116.167 114.554 0.047 0.000 2.812 94 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 94 T C 1.701 176.483 174.700 0.137 0.000 1.042 94 T CA 0.859 63.004 62.100 0.076 0.000 1.140 94 T CB -0.134 68.738 68.868 0.007 0.000 0.870 94 T HN 0.089 nan 8.240 nan 0.000 0.445 95 L N 0.936 122.183 121.223 0.039 0.000 2.027 95 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 95 L C 2.093 178.968 176.870 0.009 0.000 1.074 95 L CA 1.672 56.503 54.840 -0.014 0.000 0.745 95 L CB -0.644 41.307 42.059 -0.181 0.000 0.898 95 L HN 0.122 nan 8.230 nan 0.000 0.433 96 M N -0.528 119.085 119.600 0.021 0.000 2.358 96 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 96 M C 2.099 178.450 176.300 0.084 0.000 1.064 96 M CA 1.313 56.639 55.300 0.043 0.000 1.093 96 M CB -1.571 31.058 32.600 0.049 0.000 1.401 96 M HN 0.460 nan 8.290 nan 0.000 0.440 97 A N -0.738 122.173 122.820 0.150 0.000 2.238 97 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 97 A C 1.671 179.380 177.584 0.209 0.000 1.177 97 A CA 0.981 53.155 52.037 0.229 0.000 0.804 97 A CB -0.560 18.645 19.000 0.341 0.000 0.823 97 A HN 0.614 nan 8.150 nan 0.000 0.482 98 G N -2.197 106.668 108.800 0.107 0.000 2.144 98 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 98 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 98 G C -0.147 174.639 174.900 -0.190 0.000 0.988 98 G CA -0.110 44.950 45.100 -0.066 0.000 0.659 98 G HN 0.317 nan 8.290 nan 0.000 0.522 99 F N 1.761 121.732 119.950 0.035 0.000 2.361 99 F HA 0.502 5.029 4.527 -0.000 0.000 0.364 99 F C 1.653 177.465 175.800 0.020 0.000 1.120 99 F CA 0.336 58.369 58.000 0.055 0.000 1.102 99 F CB 1.833 40.891 39.000 0.096 0.000 1.183 99 F HN 0.102 nan 8.300 nan 0.000 0.476 100 T N -2.345 112.290 114.554 0.136 0.000 3.015 100 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 100 T C 0.507 175.266 174.700 0.099 0.000 1.057 100 T CA 0.140 62.282 62.100 0.069 0.000 1.066 100 T CB 0.145 69.030 68.868 0.028 0.000 0.959 100 T HN 0.388 nan 8.240 nan 0.000 0.488 101 T N 2.477 117.139 114.554 0.181 0.000 2.937 101 T HA 0.655 5.005 4.350 -0.000 0.000 0.297 101 T C -0.822 174.047 174.700 0.280 0.000 0.991 101 T CA -0.699 61.519 62.100 0.197 0.000 0.990 101 T CB 1.998 71.022 68.868 0.260 0.000 0.991 101 T HN 0.449 nan 8.240 nan 0.000 0.440 102 V N 1.090 121.068 119.914 0.107 0.000 3.040 102 V HA 0.757 4.876 4.120 -0.000 0.000 0.312 102 V C -0.556 175.399 176.094 -0.232 0.000 1.115 102 V CA -1.517 60.820 62.300 0.062 0.000 0.998 102 V CB 2.212 34.062 31.823 0.046 0.000 1.042 102 V HN 0.811 nan 8.190 nan 0.000 0.433 103 R N 2.265 122.610 120.500 -0.258 0.000 2.247 103 R HA 0.415 4.755 4.340 -0.000 0.000 0.329 103 R C -0.350 175.794 176.300 -0.260 0.000 1.014 103 R CA -0.258 55.612 56.100 -0.385 0.000 0.907 103 R CB 0.377 30.434 30.300 -0.406 0.000 1.146 103 R HN 0.959 nan 8.270 nan 0.000 0.499 104 N N 2.030 120.584 118.700 -0.243 0.000 2.470 104 N HA 0.028 4.767 4.740 -0.000 0.000 0.268 104 N C 0.085 175.436 175.510 -0.265 0.000 1.136 104 N CA -0.045 52.855 53.050 -0.249 0.000 0.961 104 N CB 1.448 39.836 38.487 -0.165 0.000 1.067 104 N HN 0.299 nan 8.380 nan 0.000 0.468 105 V N 2.014 121.686 119.914 -0.403 0.000 3.380 105 V HA 0.522 4.641 4.120 -0.000 0.000 0.307 105 V C 0.149 176.160 176.094 -0.137 0.000 1.434 105 V CA 0.372 62.462 62.300 -0.350 0.000 1.075 105 V CB -0.206 31.258 31.823 -0.599 0.000 0.954 105 V HN 0.794 nan 8.190 nan 0.000 0.444 106 G N 0.154 108.950 108.800 -0.006 0.000 2.289 106 G HA2 0.679 4.639 3.960 -0.000 0.000 0.315 106 G HA3 0.679 4.639 3.960 -0.000 0.000 0.315 106 G C -1.084 173.871 174.900 0.093 0.000 1.587 106 G CA 0.345 45.506 45.100 0.100 0.000 0.949 106 G HN 0.745 nan 8.290 nan 0.000 0.626 107 A N 0.554 123.358 122.820 -0.026 0.000 2.612 107 A HA 1.045 5.365 4.320 -0.000 0.000 0.293 107 A C -0.216 177.281 177.584 -0.145 0.000 1.075 107 A CA 0.034 52.031 52.037 -0.067 0.000 0.680 107 A CB 1.209 20.179 19.000 -0.050 0.000 1.279 107 A HN 2.449 nan 8.150 nan 0.000 0.411 108 A N 0.759 123.487 122.820 -0.152 0.000 2.295 108 A HA 0.689 5.009 4.320 -0.000 0.000 0.318 108 A C 0.573 178.026 177.584 -0.218 0.000 1.134 108 A CA 0.030 51.949 52.037 -0.197 0.000 0.827 108 A CB 0.005 18.913 19.000 -0.153 0.000 1.136 108 A HN 1.612 nan 8.150 nan 0.000 0.493 109 N N -0.562 117.973 118.700 -0.275 0.000 2.828 109 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 109 N C -0.498 174.989 175.510 -0.039 0.000 1.044 109 N CA 1.723 54.674 53.050 -0.165 0.000 0.851 109 N CB -1.918 36.498 38.487 -0.118 0.000 1.136 109 N HN 1.006 nan 8.380 nan 0.000 0.572 110 Y N -3.181 117.082 120.300 -0.062 0.000 4.409 110 Y HA -0.312 4.238 4.550 -0.001 0.000 0.228 110 Y C 1.591 177.466 175.900 -0.042 0.000 1.108 110 Y CA 0.851 58.927 58.100 -0.040 0.000 1.955 110 Y CB -2.111 36.328 38.460 -0.035 0.000 1.615 110 Y HN 0.412 nan 8.280 nan 0.000 0.665 111 A N 0.451 123.280 122.820 0.016 0.000 2.067 111 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 111 A C 2.062 179.650 177.584 0.005 0.000 1.158 111 A CA 1.692 53.729 52.037 -0.000 0.000 0.661 111 A CB -0.363 18.609 19.000 -0.046 0.000 0.801 111 A HN 0.632 nan 8.150 nan 0.000 0.452 112 D N 0.553 120.952 120.400 -0.002 0.000 2.144 112 D HA -0.160 4.479 4.640 -0.000 0.000 0.200 112 D C 1.889 178.198 176.300 0.016 0.000 0.978 112 D CA 1.804 55.799 54.000 -0.007 0.000 0.833 112 D CB -1.316 39.468 40.800 -0.026 0.000 0.961 112 D HN 0.583 nan 8.370 nan 0.000 0.470 113 V N -0.544 119.409 119.914 0.064 0.000 2.515 113 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 113 V C 2.182 178.300 176.094 0.039 0.000 1.058 113 V CA 1.930 64.267 62.300 0.062 0.000 1.064 113 V CB -0.637 31.249 31.823 0.105 0.000 0.675 113 V HN 0.108 nan 8.190 nan 0.000 0.461 114 S N 0.482 116.207 115.700 0.042 0.000 2.368 114 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 114 S C 1.952 176.560 174.600 0.014 0.000 1.029 114 S CA 1.622 59.840 58.200 0.030 0.000 0.988 114 S CB -0.238 62.984 63.200 0.036 0.000 0.838 114 S HN 0.533 nan 8.310 nan 0.000 0.462 115 V N 2.193 122.110 119.914 0.004 0.000 2.358 115 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 115 V C 2.534 178.618 176.094 -0.018 0.000 1.047 115 V CA 1.764 64.058 62.300 -0.011 0.000 1.035 115 V CB -0.651 31.158 31.823 -0.023 0.000 0.658 115 V HN 0.405 nan 8.190 nan 0.000 0.452 116 R N 0.252 120.741 120.500 -0.017 0.000 2.083 116 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 116 R C 2.001 178.294 176.300 -0.011 0.000 1.137 116 R CA 2.352 58.439 56.100 -0.022 0.000 0.951 116 R CB -0.441 29.846 30.300 -0.022 0.000 0.851 116 R HN 0.481 nan 8.270 nan 0.000 0.434 117 D N 0.303 120.703 120.400 -0.001 0.000 2.144 117 D HA -0.094 4.545 4.640 -0.000 0.000 0.200 117 D C 1.767 178.069 176.300 0.004 0.000 0.978 117 D CA 1.473 55.476 54.000 0.004 0.000 0.833 117 D CB -0.303 40.503 40.800 0.010 0.000 0.961 117 D HN 0.405 nan 8.370 nan 0.000 0.470 118 A N 0.534 123.356 122.820 0.002 0.000 1.940 118 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 118 A C 2.336 179.919 177.584 -0.000 0.000 1.176 118 A CA 0.965 53.003 52.037 0.002 0.000 0.631 118 A CB -0.704 18.296 19.000 -0.000 0.000 0.814 118 A HN 0.199 nan 8.150 nan 0.000 0.446 119 I N -0.828 119.736 120.570 -0.010 0.000 2.163 119 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 119 I C 2.627 178.744 176.117 0.001 0.000 1.081 119 I CA 1.558 62.850 61.300 -0.015 0.000 1.353 119 I CB -0.284 37.695 38.000 -0.035 0.000 1.054 119 I HN 0.406 nan 8.210 nan 0.000 0.407 120 E N 1.366 121.566 120.200 0.001 0.000 2.118 120 E HA -0.241 4.108 4.350 -0.000 0.000 0.195 120 E C 2.119 178.729 176.600 0.017 0.000 0.992 120 E CA 1.374 57.779 56.400 0.009 0.000 0.804 120 E CB 0.033 29.736 29.700 0.004 0.000 0.741 120 E HN 0.440 nan 8.360 nan 0.000 0.458 121 R N -1.154 119.355 120.500 0.015 0.000 2.313 121 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 121 R C 1.311 177.626 176.300 0.025 0.000 0.958 121 R CA 0.515 56.626 56.100 0.018 0.000 1.047 121 R CB 0.148 30.456 30.300 0.014 0.000 0.955 121 R HN 0.272 nan 8.270 nan 0.000 0.481 122 G N 0.375 109.194 108.800 0.031 0.000 2.160 122 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.251 122 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.251 122 G C 0.738 175.660 174.900 0.037 0.000 1.008 122 G CA 0.359 45.487 45.100 0.046 0.000 0.724 122 G HN 0.209 nan 8.290 nan 0.000 0.514 123 V N 0.163 120.091 119.914 0.023 0.000 2.379 123 V HA 0.167 4.287 4.120 -0.000 0.000 0.245 123 V C 1.657 177.760 176.094 0.016 0.000 1.044 123 V CA 2.137 64.447 62.300 0.017 0.000 1.036 123 V CB -0.454 31.374 31.823 0.009 0.000 0.664 123 V HN 0.803 nan 8.190 nan 0.000 0.453 124 I N -2.945 117.632 120.570 0.010 0.000 3.002 124 I HA 0.593 4.763 4.170 -0.000 0.000 0.310 124 I C -0.878 175.238 176.117 -0.002 0.000 1.087 124 I CA -1.050 60.252 61.300 0.003 0.000 1.017 124 I CB 1.802 39.793 38.000 -0.015 0.000 1.226 124 I HN -0.127 nan 8.210 nan 0.000 0.443 125 N N 1.858 120.549 118.700 -0.014 0.000 2.518 125 N HA 0.754 5.494 4.740 -0.000 0.000 0.283 125 N C -0.114 175.309 175.510 -0.145 0.000 1.119 125 N CA -0.093 52.904 53.050 -0.089 0.000 0.983 125 N CB 1.666 40.109 38.487 -0.073 0.000 1.139 125 N HN 1.057 nan 8.380 nan 0.000 0.465 126 G N 0.638 109.304 108.800 -0.225 0.000 2.322 126 G HA2 0.286 4.245 3.960 -0.000 0.000 0.295 126 G HA3 0.286 4.245 3.960 -0.000 0.000 0.295 126 G C -3.287 171.508 174.900 -0.176 0.000 1.369 126 G CA -0.714 44.282 45.100 -0.173 0.000 0.821 126 G HN 0.294 nan 8.290 nan 0.000 0.536 127 P HA 0.306 nan 4.420 nan 0.000 0.274 127 P C 0.029 177.303 177.300 -0.044 0.000 1.246 127 P CA 0.056 63.124 63.100 -0.053 0.000 0.795 127 P CB 0.577 32.287 31.700 0.016 0.000 1.006 128 T N 2.272 116.816 114.554 -0.017 0.000 2.784 128 T HA 0.202 4.551 4.350 -0.000 0.000 0.291 128 T C 0.555 175.231 174.700 -0.041 0.000 0.942 128 T CA 0.413 62.502 62.100 -0.019 0.000 1.161 128 T CB -0.636 68.235 68.868 0.005 0.000 0.885 128 T HN 0.243 nan 8.240 nan 0.000 0.534 129 M N 4.008 123.570 119.600 -0.063 0.000 2.209 129 M HA 0.405 4.884 4.480 -0.000 0.000 0.355 129 M C -0.377 175.846 176.300 -0.127 0.000 1.171 129 M CA -0.511 54.729 55.300 -0.101 0.000 1.069 129 M CB 1.234 33.782 32.600 -0.087 0.000 1.622 129 M HN 0.297 nan 8.290 nan 0.000 0.459 130 L N 4.630 125.726 121.223 -0.212 0.000 2.280 130 L HA 0.566 4.906 4.340 -0.000 0.000 0.287 130 L C -0.435 176.326 176.870 -0.181 0.000 1.023 130 L CA -0.939 53.773 54.840 -0.214 0.000 0.819 130 L CB 1.108 42.955 42.059 -0.354 0.000 1.212 130 L HN 0.514 nan 8.230 nan 0.000 0.420 131 V N 0.256 120.107 119.914 -0.104 0.000 2.769 131 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 131 V C 0.655 176.726 176.094 -0.039 0.000 1.058 131 V CA -0.155 62.100 62.300 -0.075 0.000 0.952 131 V CB 1.754 33.554 31.823 -0.038 0.000 1.019 131 V HN 0.798 nan 8.190 nan 0.000 0.445 132 S N 1.411 117.088 115.700 -0.038 0.000 2.502 132 S HA 0.514 4.983 4.470 -0.000 0.000 0.215 132 S C 1.228 175.844 174.600 0.026 0.000 1.009 132 S CA 0.591 58.786 58.200 -0.008 0.000 0.908 132 S CB -0.380 62.802 63.200 -0.030 0.000 0.801 132 S HN 2.583 nan 8.310 nan 0.000 0.505 133 G N 1.954 110.761 108.800 0.011 0.000 2.645 133 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.239 133 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.239 133 G C -3.148 171.672 174.900 -0.133 0.000 1.331 133 G CA -0.571 44.495 45.100 -0.058 0.000 0.890 133 G HN 0.453 nan 8.290 nan 0.000 0.572 134 P HA 0.472 nan 4.420 nan 0.000 0.267 134 P C 0.281 177.557 177.300 -0.041 0.000 1.205 134 P CA 0.768 63.773 63.100 -0.158 0.000 0.765 134 P CB 0.805 32.383 31.700 -0.203 0.000 0.828 135 A N 4.725 127.539 122.820 -0.010 0.000 2.445 135 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 135 A C 0.067 177.713 177.584 0.103 0.000 1.075 135 A CA -0.266 51.807 52.037 0.060 0.000 0.777 135 A CB -0.266 18.769 19.000 0.059 0.000 1.013 135 A HN 0.503 nan 8.150 nan 0.000 0.493 136 L N 2.174 123.516 121.223 0.200 0.000 2.292 136 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 136 L C 0.686 177.808 176.870 0.420 0.000 1.065 136 L CA -0.182 54.814 54.840 0.259 0.000 0.806 136 L CB 0.953 43.142 42.059 0.217 0.000 1.175 136 L HN 0.838 nan 8.230 nan 0.000 0.431 137 G N 2.616 111.595 108.800 0.299 0.000 2.672 137 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 137 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 137 G C -0.726 174.062 174.900 -0.187 0.000 1.375 137 G CA -0.825 44.339 45.100 0.108 0.000 0.890 137 G HN 0.649 nan 8.290 nan 0.000 0.476 138 I N -1.561 118.657 120.570 -0.587 0.000 2.945 138 I HA 0.490 4.659 4.170 -0.000 0.000 0.292 138 I C 0.398 176.392 176.117 -0.204 0.000 1.093 138 I CA -0.485 60.541 61.300 -0.458 0.000 1.336 138 I CB 0.619 38.295 38.000 -0.539 0.000 1.435 138 I HN 0.301 nan 8.210 nan 0.000 0.593 139 T N 3.888 118.359 114.554 -0.138 0.000 2.831 139 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 139 T C 1.083 175.734 174.700 -0.082 0.000 0.981 139 T CA 1.171 63.218 62.100 -0.090 0.000 1.174 139 T CB 0.220 69.051 68.868 -0.062 0.000 0.929 139 T HN 1.213 nan 8.240 nan 0.000 0.532 140 G N 2.833 111.594 108.800 -0.065 0.000 2.184 140 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 140 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 140 G C 0.595 175.470 174.900 -0.041 0.000 0.975 140 G CA 0.026 45.098 45.100 -0.047 0.000 0.642 140 G HN 1.124 nan 8.290 nan 0.000 0.536 141 G N -1.367 107.397 108.800 -0.060 0.000 2.570 141 G HA2 0.400 4.360 3.960 -0.000 0.000 0.276 141 G HA3 0.400 4.360 3.960 -0.000 0.000 0.276 141 G C 0.685 175.599 174.900 0.023 0.000 1.346 141 G CA 0.695 45.779 45.100 -0.027 0.000 1.034 141 G HN 0.644 nan 8.290 nan 0.000 0.512 142 H N -1.487 117.567 119.070 -0.026 0.000 2.389 142 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 142 H C 2.316 177.600 175.328 -0.074 0.000 1.081 142 H CA 2.003 58.019 56.048 -0.053 0.000 1.345 142 H CB -0.353 29.360 29.762 -0.081 0.000 1.393 142 H HN 0.275 nan 8.280 nan 0.000 0.520 143 c N 0.606 119.120 118.600 -0.143 0.000 2.448 143 c HA -0.000 4.569 4.570 -0.000 0.000 0.280 143 c C 0.987 175.010 174.090 -0.112 0.000 1.398 143 c CA 0.164 56.401 56.329 -0.152 0.000 1.774 143 c CB -0.740 41.771 42.510 0.001 0.000 1.888 143 c HN 0.580 nan 8.230 nan 0.000 0.519 144 D N -0.630 119.722 120.400 -0.081 0.000 2.329 144 D HA 0.106 4.745 4.640 -0.000 0.000 0.246 144 D C -0.347 175.957 176.300 0.008 0.000 1.111 144 D CA 0.062 54.034 54.000 -0.047 0.000 0.941 144 D CB 0.394 41.159 40.800 -0.058 0.000 1.169 144 D HN 0.380 nan 8.370 nan 0.000 0.441 145 H N 2.167 121.215 119.070 -0.037 0.000 2.741 145 H HA 0.323 4.878 4.556 -0.000 0.000 0.282 145 H C -0.424 174.939 175.328 0.059 0.000 1.122 145 H CA -0.416 55.654 56.048 0.038 0.000 1.293 145 H CB -0.041 29.845 29.762 0.207 0.000 1.415 145 H HN 0.136 nan 8.280 nan 0.000 0.472 146 N N 5.419 123.988 118.700 -0.219 0.000 2.575 146 N HA 0.053 4.792 4.740 -0.000 0.000 0.275 146 N C 0.054 175.405 175.510 -0.265 0.000 1.202 146 N CA 0.103 53.048 53.050 -0.175 0.000 0.945 146 N CB 0.485 38.914 38.487 -0.096 0.000 1.247 146 N HN 0.575 nan 8.380 nan 0.000 0.510 147 L N -0.514 120.411 121.223 -0.497 0.000 2.664 147 L HA 0.342 4.681 4.340 -0.000 0.000 0.233 147 L C 0.356 177.067 176.870 -0.266 0.000 1.113 147 L CA 0.434 55.028 54.840 -0.411 0.000 0.896 147 L CB 0.365 42.089 42.059 -0.557 0.000 1.163 147 L HN 0.110 nan 8.230 nan 0.000 0.497 148 L N -0.227 120.869 121.223 -0.212 0.000 2.331 148 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 148 L C -1.884 174.965 176.870 -0.035 0.000 1.022 148 L CA -1.953 52.770 54.840 -0.195 0.000 0.812 148 L CB 1.088 42.981 42.059 -0.276 0.000 1.257 148 L HN -0.146 nan 8.230 nan 0.000 0.435 149 P HA 0.029 nan 4.420 nan 0.000 0.267 149 P C -2.056 175.376 177.300 0.220 0.000 1.201 149 P CA -0.825 62.371 63.100 0.161 0.000 0.775 149 P CB -0.008 31.853 31.700 0.268 0.000 0.854 150 P HA -0.116 nan 4.420 nan 0.000 0.226 150 P C 0.850 178.218 177.300 0.113 0.000 1.153 150 P CA 1.171 64.339 63.100 0.112 0.000 0.777 150 P CB 0.258 31.994 31.700 0.061 0.000 0.794 151 E N -0.567 119.695 120.200 0.105 0.000 2.153 151 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 151 E C 1.608 178.167 176.600 -0.070 0.000 0.988 151 E CA 1.130 57.523 56.400 -0.011 0.000 0.811 151 E CB -0.947 28.697 29.700 -0.093 0.000 0.746 151 E HN 0.319 nan 8.360 nan 0.000 0.466 152 F N 0.165 120.139 119.950 0.039 0.000 2.325 152 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 152 F C 0.955 176.810 175.800 0.091 0.000 1.090 152 F CA 0.781 58.819 58.000 0.063 0.000 1.392 152 F CB -0.387 38.654 39.000 0.069 0.000 1.053 152 F HN -0.058 nan 8.300 nan 0.000 0.521 153 N N -0.627 118.216 118.700 0.239 0.000 2.716 153 N HA -0.326 4.414 4.740 -0.000 0.000 0.250 153 N C -0.572 175.054 175.510 0.193 0.000 1.033 153 N CA 0.065 53.211 53.050 0.160 0.000 0.727 153 N CB -1.308 37.231 38.487 0.087 0.000 0.950 153 N HN 0.375 nan 8.380 nan 0.000 0.541 154 Y N 0.478 120.855 120.300 0.129 0.000 2.365 154 Y HA 0.473 5.023 4.550 -0.000 0.000 0.340 154 Y C -0.235 175.705 175.900 0.066 0.000 1.016 154 Y CA -0.275 57.886 58.100 0.102 0.000 1.196 154 Y CB 0.747 39.275 38.460 0.113 0.000 1.167 154 Y HN 0.080 nan 8.280 nan 0.000 0.509 155 S N 4.263 119.629 115.700 -0.557 0.000 2.482 155 S HA 0.425 4.895 4.470 -0.000 0.000 0.303 155 S C -0.547 173.521 174.600 -0.886 0.000 1.091 155 S CA -0.831 57.032 58.200 -0.561 0.000 1.057 155 S CB 1.075 64.128 63.200 -0.244 0.000 1.031 155 S HN 0.849 nan 8.310 nan 0.000 0.485 156 S N 1.726 117.039 115.700 -0.645 0.000 2.626 156 S HA 0.225 4.695 4.470 -0.000 0.000 0.257 156 S C 1.073 175.546 174.600 -0.211 0.000 1.288 156 S CA -0.407 57.554 58.200 -0.398 0.000 0.980 156 S CB 0.225 63.348 63.200 -0.127 0.000 0.975 156 S HN 0.802 nan 8.310 nan 0.000 0.577 157 E N 0.689 120.817 120.200 -0.120 0.000 2.085 157 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 157 E C 1.709 178.281 176.600 -0.046 0.000 0.994 157 E CA 1.221 57.574 56.400 -0.078 0.000 0.801 157 E CB -0.722 28.921 29.700 -0.096 0.000 0.743 157 E HN 0.882 nan 8.360 nan 0.000 0.453 158 G N -0.010 108.766 108.800 -0.041 0.000 3.284 158 G HA2 0.109 4.069 3.960 -0.000 0.000 0.236 158 G HA3 0.109 4.069 3.960 -0.000 0.000 0.236 158 G C 0.094 175.017 174.900 0.038 0.000 1.158 158 G CA -0.300 44.807 45.100 0.011 0.000 0.774 158 G HN -0.002 nan 8.290 nan 0.000 0.545 159 V N 1.954 121.865 119.914 -0.005 0.000 2.450 159 V HA 0.283 4.402 4.120 -0.000 0.000 0.281 159 V C 0.394 176.508 176.094 0.033 0.000 1.019 159 V CA -0.173 62.124 62.300 -0.005 0.000 1.062 159 V CB 0.454 32.238 31.823 -0.065 0.000 0.979 159 V HN 0.248 nan 8.190 nan 0.000 0.477 160 V N 1.752 121.717 119.914 0.086 0.000 2.876 160 V HA 0.701 4.820 4.120 -0.000 0.000 0.312 160 V C -0.374 175.797 176.094 0.129 0.000 1.085 160 V CA -0.695 61.676 62.300 0.119 0.000 0.945 160 V CB 2.546 34.465 31.823 0.160 0.000 1.017 160 V HN 0.666 nan 8.190 nan 0.000 0.428 161 D N 1.951 122.411 120.400 0.100 0.000 2.692 161 D HA 0.282 4.922 4.640 -0.000 0.000 0.290 161 D C 0.186 176.538 176.300 0.087 0.000 1.455 161 D CA 0.597 54.642 54.000 0.075 0.000 0.796 161 D CB 1.321 42.134 40.800 0.022 0.000 1.131 161 D HN 0.899 nan 8.370 nan 0.000 0.467 162 S N -0.915 114.846 115.700 0.102 0.000 2.565 162 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 162 S C -2.605 172.003 174.600 0.013 0.000 1.153 162 S CA -0.949 57.295 58.200 0.074 0.000 0.835 162 S CB 2.647 65.911 63.200 0.107 0.000 1.122 162 S HN -0.345 nan 8.310 nan 0.000 0.462 163 P HA 0.009 nan 4.420 nan 0.000 0.215 163 P C 0.667 177.770 177.300 -0.328 0.000 1.153 163 P CA 1.314 64.231 63.100 -0.306 0.000 0.853 163 P CB -0.084 31.320 31.700 -0.494 0.000 0.788 164 W N 0.131 121.424 121.300 -0.011 0.000 2.436 164 W HA -0.030 4.630 4.660 -0.001 0.000 0.284 164 W C 2.351 178.870 176.519 0.001 0.000 1.225 164 W CA 0.553 57.895 57.345 -0.006 0.000 1.271 164 W CB -0.651 28.809 29.460 -0.001 0.000 1.114 164 W HN 0.030 nan 8.180 nan 0.000 0.559 165 E N 0.338 120.656 120.200 0.196 0.000 2.072 165 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 165 E C 2.359 179.009 176.600 0.084 0.000 0.985 165 E CA 1.259 57.737 56.400 0.130 0.000 0.801 165 E CB -0.397 29.368 29.700 0.108 0.000 0.750 165 E HN 0.235 nan 8.360 nan 0.000 0.452 166 A N 1.310 124.150 122.820 0.032 0.000 1.877 166 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 166 A C 2.098 179.656 177.584 -0.043 0.000 1.186 166 A CA 1.538 53.553 52.037 -0.037 0.000 0.620 166 A CB -0.390 18.507 19.000 -0.171 0.000 0.822 166 A HN 0.006 nan 8.150 nan 0.000 0.443 167 R N -0.039 120.437 120.500 -0.040 0.000 2.096 167 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 167 R C 2.259 178.605 176.300 0.078 0.000 1.139 167 R CA 2.183 58.290 56.100 0.011 0.000 0.952 167 R CB -0.398 29.948 30.300 0.078 0.000 0.854 167 R HN 0.619 nan 8.270 nan 0.000 0.436 168 K N -0.868 119.598 120.400 0.111 0.000 2.097 168 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 168 K C 1.875 178.518 176.600 0.071 0.000 1.050 168 K CA 1.528 57.874 56.287 0.098 0.000 0.938 168 K CB -0.069 32.495 32.500 0.108 0.000 0.718 168 K HN 0.052 nan 8.250 nan 0.000 0.442 169 M N 0.465 120.107 119.600 0.069 0.000 2.200 169 M HA -0.087 4.392 4.480 -0.000 0.000 0.265 169 M C 1.654 177.995 176.300 0.068 0.000 1.066 169 M CA 1.197 56.544 55.300 0.078 0.000 1.127 169 M CB 0.022 32.668 32.600 0.077 0.000 1.379 169 M HN -0.043 nan 8.290 nan 0.000 0.420 170 V N 0.138 120.075 119.914 0.039 0.000 2.295 170 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 170 V C 2.347 178.439 176.094 -0.003 0.000 1.049 170 V CA 2.089 64.406 62.300 0.029 0.000 1.024 170 V CB -0.701 31.135 31.823 0.022 0.000 0.648 170 V HN 0.451 nan 8.190 nan 0.000 0.447 171 R N -0.057 120.435 120.500 -0.013 0.000 2.105 171 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 171 R C 2.448 178.680 176.300 -0.114 0.000 1.135 171 R CA 1.757 57.800 56.100 -0.096 0.000 0.967 171 R CB -0.360 29.925 30.300 -0.024 0.000 0.861 171 R HN 0.456 nan 8.270 nan 0.000 0.442 172 K N 0.408 120.790 120.400 -0.028 0.000 2.057 172 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 172 K C 1.601 178.224 176.600 0.039 0.000 1.050 172 K CA 1.276 57.555 56.287 -0.013 0.000 0.935 172 K CB 0.074 32.652 32.500 0.129 0.000 0.715 172 K HN 0.062 nan 8.250 nan 0.000 0.439 173 N N 0.995 119.779 118.700 0.139 0.000 2.120 173 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 173 N C 1.740 177.293 175.510 0.072 0.000 1.024 173 N CA 0.966 54.161 53.050 0.242 0.000 0.852 173 N CB -0.214 38.393 38.487 0.200 0.000 1.003 173 N HN 0.199 nan 8.380 nan 0.000 0.424 174 R N 1.352 121.822 120.500 -0.052 0.000 2.081 174 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 174 R C 2.010 178.193 176.300 -0.196 0.000 1.131 174 R CA 1.286 57.309 56.100 -0.128 0.000 0.960 174 R CB -0.096 30.055 30.300 -0.249 0.000 0.856 174 R HN 0.207 nan 8.270 nan 0.000 0.436 175 K N -0.251 119.967 120.400 -0.303 0.000 2.044 175 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 175 K C 0.997 177.267 176.600 -0.550 0.000 1.049 175 K CA 1.757 57.756 56.287 -0.480 0.000 0.927 175 K CB -0.187 31.899 32.500 -0.691 0.000 0.713 175 K HN 0.305 nan 8.250 nan 0.000 0.443 176 Y N -0.392 119.732 120.300 -0.294 0.000 2.495 176 Y HA 0.215 4.765 4.550 -0.000 0.000 0.293 176 Y C 0.937 176.675 175.900 -0.269 0.000 1.186 176 Y CA -0.029 57.797 58.100 -0.457 0.000 1.266 176 Y CB 0.949 38.728 38.460 -1.135 0.000 1.101 176 Y HN 0.409 nan 8.280 nan 0.000 0.517 177 G N 0.136 108.906 108.800 -0.049 0.000 2.141 177 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.195 177 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.195 177 G C 0.140 175.068 174.900 0.046 0.000 1.012 177 G CA -0.268 44.832 45.100 -0.001 0.000 0.696 177 G HN 0.569 nan 8.290 nan 0.000 0.508 178 A N -0.320 122.545 122.820 0.075 0.000 2.407 178 A HA 0.605 4.925 4.320 -0.000 0.000 0.248 178 A C 1.126 178.731 177.584 0.034 0.000 1.082 178 A CA 0.674 52.760 52.037 0.082 0.000 0.785 178 A CB 0.426 19.497 19.000 0.118 0.000 1.020 178 A HN 0.209 nan 8.150 nan 0.000 0.489 179 D N -0.078 120.333 120.400 0.018 0.000 2.262 179 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 179 D C 0.706 177.019 176.300 0.022 0.000 0.964 179 D CA 1.166 55.170 54.000 0.006 0.000 0.875 179 D CB 0.087 40.871 40.800 -0.027 0.000 0.996 179 D HN 0.619 nan 8.370 nan 0.000 0.497 180 L N -2.165 119.069 121.223 0.019 0.000 2.277 180 L HA 0.567 4.906 4.340 -0.000 0.000 0.254 180 L C -0.713 176.188 176.870 0.051 0.000 1.044 180 L CA -1.005 53.859 54.840 0.040 0.000 0.842 180 L CB 1.849 43.921 42.059 0.022 0.000 1.422 180 L HN -0.345 nan 8.230 nan 0.000 0.422 184 c N 2.943 121.851 118.600 0.513 0.000 2.373 184 c HA 0.685 5.255 4.570 -0.000 0.000 0.354 184 c C 1.394 175.839 174.090 0.592 0.000 1.249 184 c CA 0.449 57.053 56.329 0.457 0.000 1.784 184 c CB -0.143 42.584 42.510 0.361 0.000 2.408 184 c HN 0.977 nan 8.230 nan 0.000 0.542 185 A N 2.982 126.031 122.820 0.382 0.000 2.169 185 A HA 0.303 4.623 4.320 -0.000 0.000 0.210 185 A C 1.075 178.815 177.584 0.260 0.000 1.168 185 A CA 0.878 53.156 52.037 0.401 0.000 0.813 185 A CB 0.003 19.139 19.000 0.226 0.000 0.861 185 A HN 0.833 nan 8.150 nan 0.000 0.481 186 T N -4.564 110.121 114.554 0.218 0.000 2.716 186 T HA 0.616 4.966 4.350 -0.000 0.000 0.286 186 T C 0.517 175.355 174.700 0.229 0.000 1.052 186 T CA -0.129 62.068 62.100 0.162 0.000 1.024 186 T CB 0.943 69.858 68.868 0.077 0.000 1.349 186 T HN 0.563 nan 8.240 nan 0.000 0.525 187 G N -1.315 107.585 108.800 0.167 0.000 2.651 187 G HA2 0.569 4.529 3.960 -0.000 0.000 0.260 187 G HA3 0.569 4.529 3.960 -0.000 0.000 0.260 187 G C 0.140 175.128 174.900 0.146 0.000 1.216 187 G CA -0.275 44.919 45.100 0.157 0.000 0.913 187 G HN 1.074 nan 8.290 nan 0.000 0.535 188 G N -2.355 106.405 108.800 -0.067 0.000 2.798 188 G HA2 0.452 4.412 3.960 -0.000 0.000 0.286 188 G HA3 0.452 4.412 3.960 -0.000 0.000 0.286 188 G C 0.523 175.341 174.900 -0.136 0.000 1.389 188 G CA -0.011 44.910 45.100 -0.300 0.000 0.894 188 G HN 0.546 nan 8.290 nan 0.000 0.488 189 V N 0.742 120.561 119.914 -0.159 0.000 2.283 189 V HA -0.063 4.056 4.120 -0.000 0.000 0.243 189 V C 2.657 178.746 176.094 -0.008 0.000 1.039 189 V CA 1.271 63.497 62.300 -0.124 0.000 1.016 189 V CB -0.348 31.361 31.823 -0.190 0.000 0.650 189 V HN 0.541 nan 8.190 nan 0.000 0.449 190 M N 0.641 120.288 119.600 0.078 0.000 2.492 190 M HA 0.081 4.561 4.480 -0.000 0.000 0.262 190 M C 1.172 177.511 176.300 0.066 0.000 1.090 190 M CA 0.494 55.836 55.300 0.070 0.000 1.110 190 M CB -1.050 31.590 32.600 0.066 0.000 1.407 190 M HN 0.544 nan 8.290 nan 0.000 0.470 191 S N 0.600 116.384 115.700 0.140 0.000 2.652 191 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 191 S C 0.160 174.777 174.600 0.028 0.000 1.243 191 S CA -0.880 57.359 58.200 0.066 0.000 0.999 191 S CB 2.036 65.301 63.200 0.109 0.000 0.973 191 S HN 0.337 nan 8.310 nan 0.000 0.544 192 R N 0.870 121.359 120.500 -0.019 0.000 2.368 192 R HA 0.205 4.544 4.340 -0.000 0.000 0.302 192 R C -0.314 175.972 176.300 -0.024 0.000 1.002 192 R CA -0.165 55.914 56.100 -0.034 0.000 0.929 192 R CB 0.108 30.365 30.300 -0.073 0.000 1.073 192 R HN 0.888 nan 8.270 nan 0.000 0.464 193 N N 2.036 120.727 118.700 -0.016 0.000 2.746 193 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 193 N C -1.804 173.710 175.510 0.006 0.000 1.055 193 N CA 1.473 54.517 53.050 -0.010 0.000 0.699 193 N CB -0.731 37.744 38.487 -0.021 0.000 0.919 193 N HN 0.793 nan 8.380 nan 0.000 0.548 194 T N -1.927 112.640 114.554 0.023 0.000 2.886 194 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 194 T C -0.706 174.013 174.700 0.031 0.000 1.012 194 T CA -0.974 61.151 62.100 0.043 0.000 0.982 194 T CB 2.358 71.284 68.868 0.097 0.000 1.018 194 T HN 0.066 nan 8.240 nan 0.000 0.451 195 D N 2.310 122.729 120.400 0.031 0.000 2.339 195 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 195 D C 1.198 177.525 176.300 0.046 0.000 1.183 195 D CA -0.606 53.409 54.000 0.025 0.000 0.859 195 D CB 1.303 42.112 40.800 0.016 0.000 1.067 195 D HN 0.301 nan 8.370 nan 0.000 0.484 196 V N 4.301 124.240 119.914 0.041 0.000 2.469 196 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 196 V C 1.738 177.911 176.094 0.132 0.000 1.064 196 V CA 1.805 64.151 62.300 0.076 0.000 1.066 196 V CB -0.517 31.321 31.823 0.026 0.000 0.667 196 V HN 0.596 nan 8.190 nan 0.000 0.461 197 N N -0.641 118.107 118.700 0.080 0.000 2.415 197 N HA 0.179 4.918 4.740 -0.000 0.000 0.176 197 N C 0.646 176.185 175.510 0.048 0.000 1.042 197 N CA 0.484 53.566 53.050 0.054 0.000 0.902 197 N CB -0.012 38.450 38.487 -0.041 0.000 0.986 197 N HN 0.469 nan 8.380 nan 0.000 0.447 198 A N 1.123 123.971 122.820 0.046 0.000 2.388 198 A HA 0.144 4.464 4.320 -0.000 0.000 0.257 198 A C 0.180 177.804 177.584 0.067 0.000 1.095 198 A CA -0.242 51.821 52.037 0.044 0.000 0.791 198 A CB 0.344 19.363 19.000 0.032 0.000 1.029 198 A HN 0.134 nan 8.150 nan 0.000 0.489 199 K N 2.005 122.447 120.400 0.069 0.000 2.322 199 K HA 0.197 4.516 4.320 -0.000 0.000 0.283 199 K C -0.394 176.261 176.600 0.092 0.000 1.042 199 K CA 0.142 56.486 56.287 0.096 0.000 0.958 199 K CB 0.287 32.843 32.500 0.095 0.000 0.984 199 K HN 0.815 nan 8.250 nan 0.000 0.473 200 Q N 2.877 122.752 119.800 0.125 0.000 2.309 200 Q HA 0.405 4.745 4.340 -0.000 0.000 0.264 200 Q C -1.232 174.873 176.000 0.174 0.000 1.008 200 Q CA -0.853 54.987 55.803 0.061 0.000 0.853 200 Q CB 1.213 29.960 28.738 0.015 0.000 1.314 200 Q HN 0.530 nan 8.270 nan 0.000 0.448 201 F N -0.784 119.209 119.950 0.072 0.000 2.164 201 F HA -0.236 4.291 4.527 -0.000 0.000 0.455 201 F C 0.390 176.200 175.800 0.017 0.000 1.290 201 F CA 0.384 58.401 58.000 0.029 0.000 1.431 201 F CB -1.004 38.002 39.000 0.010 0.000 3.308 201 F HN 0.647 nan 8.300 nan 0.000 0.575 202 T N 0.918 115.608 114.554 0.227 0.000 2.868 202 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 202 T C 0.893 175.636 174.700 0.071 0.000 1.028 202 T CA -0.354 61.814 62.100 0.112 0.000 1.059 202 T CB 1.242 70.150 68.868 0.066 0.000 0.991 202 T HN 0.770 nan 8.240 nan 0.000 0.531 203 L N 0.567 121.812 121.223 0.035 0.000 2.083 203 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 203 L C 2.704 179.536 176.870 -0.062 0.000 1.083 203 L CA 1.899 56.738 54.840 -0.001 0.000 0.752 203 L CB -0.859 41.205 42.059 0.008 0.000 0.899 203 L HN 0.973 nan 8.230 nan 0.000 0.433 204 E N -0.542 119.622 120.200 -0.060 0.000 2.077 204 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 204 E C 1.984 178.477 176.600 -0.179 0.000 0.989 204 E CA 1.577 57.914 56.400 -0.106 0.000 0.800 204 E CB -0.036 29.617 29.700 -0.079 0.000 0.746 204 E HN 0.652 nan 8.360 nan 0.000 0.452 205 E N -0.095 120.011 120.200 -0.157 0.000 2.051 205 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 205 E C 2.197 178.490 176.600 -0.513 0.000 0.991 205 E CA 1.300 57.542 56.400 -0.263 0.000 0.799 205 E CB -0.039 29.627 29.700 -0.057 0.000 0.748 205 E HN 0.337 nan 8.360 nan 0.000 0.449 206 M N 0.477 119.787 119.600 -0.482 0.000 2.117 206 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 206 M C 2.123 178.168 176.300 -0.424 0.000 1.065 206 M CA 1.478 56.408 55.300 -0.617 0.000 1.114 206 M CB -0.217 32.226 32.600 -0.262 0.000 1.361 206 M HN -0.025 nan 8.290 nan 0.000 0.408 207 K N 0.269 120.508 120.400 -0.268 0.000 2.057 207 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 207 K C 2.122 178.569 176.600 -0.254 0.000 1.050 207 K CA 1.379 57.543 56.287 -0.205 0.000 0.935 207 K CB -0.248 32.168 32.500 -0.141 0.000 0.715 207 K HN 0.278 nan 8.250 nan 0.000 0.439 208 A N 1.615 124.246 122.820 -0.314 0.000 1.902 208 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 208 A C 2.123 179.513 177.584 -0.323 0.000 1.181 208 A CA 1.292 53.122 52.037 -0.345 0.000 0.623 208 A CB -0.604 18.140 19.000 -0.427 0.000 0.818 208 A HN 0.165 nan 8.150 nan 0.000 0.443 209 I N -0.594 119.731 120.570 -0.408 0.000 2.127 209 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 209 I C 2.396 178.342 176.117 -0.284 0.000 1.075 209 I CA 1.456 62.521 61.300 -0.391 0.000 1.334 209 I CB -0.404 37.189 38.000 -0.679 0.000 1.040 209 I HN 0.167 nan 8.210 nan 0.000 0.405 210 V N 0.741 120.470 119.914 -0.308 0.000 2.295 210 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 210 V C 2.177 178.052 176.094 -0.365 0.000 1.049 210 V CA 2.393 64.483 62.300 -0.349 0.000 1.024 210 V CB -0.662 30.997 31.823 -0.274 0.000 0.648 210 V HN 0.490 nan 8.190 nan 0.000 0.447 211 D N -0.199 120.069 120.400 -0.220 0.000 2.104 211 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 211 D C 2.118 178.366 176.300 -0.088 0.000 0.994 211 D CA 1.634 55.560 54.000 -0.124 0.000 0.830 211 D CB -0.036 40.693 40.800 -0.118 0.000 0.959 211 D HN 0.425 nan 8.370 nan 0.000 0.452 212 E N -0.144 119.999 120.200 -0.095 0.000 2.047 212 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 212 E C 1.885 178.530 176.600 0.074 0.000 0.987 212 E CA 1.417 57.809 56.400 -0.012 0.000 0.799 212 E CB -0.579 29.129 29.700 0.012 0.000 0.752 212 E HN 0.307 nan 8.360 nan 0.000 0.449 213 A N -0.131 122.703 122.820 0.023 0.000 1.877 213 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 213 A C 2.029 179.710 177.584 0.161 0.000 1.186 213 A CA 1.935 54.024 52.037 0.085 0.000 0.620 213 A CB -1.019 17.983 19.000 0.003 0.000 0.822 213 A HN 0.514 nan 8.150 nan 0.000 0.443 214 H N -1.359 117.729 119.070 0.030 0.000 2.389 214 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 214 H C 2.241 177.556 175.328 -0.023 0.000 1.081 214 H CA 1.015 57.071 56.048 0.012 0.000 1.345 214 H CB -0.010 29.754 29.762 0.002 0.000 1.393 214 H HN 0.666 nan 8.280 nan 0.000 0.520 215 N N 0.502 119.227 118.700 0.042 0.000 2.205 215 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 215 N C 1.219 176.592 175.510 -0.229 0.000 1.015 215 N CA 1.192 54.162 53.050 -0.134 0.000 0.862 215 N CB -0.025 38.313 38.487 -0.248 0.000 0.986 215 N HN 0.402 nan 8.380 nan 0.000 0.429 216 H N -1.334 117.768 119.070 0.053 0.000 2.526 216 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 216 H C 1.080 176.434 175.328 0.044 0.000 0.999 216 H CA 0.622 56.693 56.048 0.038 0.000 1.157 216 H CB 0.051 29.829 29.762 0.027 0.000 1.407 216 H HN 0.398 nan 8.280 nan 0.000 0.568 217 G N 1.588 110.464 108.800 0.127 0.000 2.198 217 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 217 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 217 G C 0.210 175.180 174.900 0.117 0.000 1.025 217 G CA 0.280 45.437 45.100 0.095 0.000 0.769 217 G HN 0.274 nan 8.290 nan 0.000 0.507 218 M N -0.393 119.308 119.600 0.167 0.000 2.318 218 M HA 0.489 4.968 4.480 -0.000 0.000 0.347 218 M C 0.557 176.990 176.300 0.221 0.000 1.175 218 M CA -0.412 54.980 55.300 0.154 0.000 1.075 218 M CB 1.530 34.210 32.600 0.133 0.000 1.614 218 M HN 0.040 nan 8.290 nan 0.000 0.456 219 K N 1.258 121.762 120.400 0.174 0.000 2.118 219 K HA 0.588 4.907 4.320 -0.000 0.000 0.264 219 K C -1.087 175.615 176.600 0.170 0.000 1.000 219 K CA -0.522 55.892 56.287 0.211 0.000 0.929 219 K CB 1.360 33.953 32.500 0.155 0.000 1.021 219 K HN 0.431 nan 8.250 nan 0.000 0.463 220 V N 1.825 121.848 119.914 0.182 0.000 2.448 220 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 220 V C -0.476 175.670 176.094 0.085 0.000 1.025 220 V CA -1.035 61.339 62.300 0.124 0.000 0.859 220 V CB 1.349 33.235 31.823 0.105 0.000 0.988 220 V HN 0.869 nan 8.190 nan 0.000 0.431 221 A N 3.780 126.621 122.820 0.035 0.000 2.312 221 A HA 0.937 5.257 4.320 -0.000 0.000 0.326 221 A C 0.052 177.509 177.584 -0.212 0.000 1.172 221 A CA -0.322 51.692 52.037 -0.039 0.000 0.821 221 A CB 1.285 20.277 19.000 -0.013 0.000 1.166 221 A HN 1.405 nan 8.150 nan 0.000 0.493 222 A N 1.700 124.334 122.820 -0.309 0.000 2.319 222 A HA 0.571 4.891 4.320 -0.000 0.000 0.310 222 A C -0.494 176.939 177.584 -0.251 0.000 1.152 222 A CA -0.562 51.106 52.037 -0.614 0.000 0.783 222 A CB 0.135 18.620 19.000 -0.859 0.000 1.184 222 A HN 1.187 nan 8.150 nan 0.000 0.474 223 H N 2.183 121.130 119.070 -0.205 0.000 2.955 223 H HA 0.520 5.076 4.556 -0.000 0.000 0.290 223 H C -0.092 175.181 175.328 -0.091 0.000 1.047 223 H CA 0.909 56.945 56.048 -0.019 0.000 1.484 223 H CB 0.515 30.349 29.762 0.121 0.000 1.501 223 H HN 0.851 nan 8.280 nan 0.000 0.521 224 A N 5.931 128.397 122.820 -0.589 0.000 2.509 224 A HA 0.231 4.551 4.320 -0.000 0.000 0.282 224 A C -0.491 176.796 177.584 -0.495 0.000 1.054 224 A CA -0.736 51.027 52.037 -0.457 0.000 0.820 224 A CB 0.538 19.431 19.000 -0.177 0.000 1.333 224 A HN 0.948 nan 8.150 nan 0.000 0.409 225 H N 2.452 121.305 119.070 -0.363 0.000 2.320 225 H HA 0.099 4.654 4.556 -0.000 0.000 0.309 225 H C 1.729 177.052 175.328 -0.008 0.000 1.057 225 H CA 1.415 57.298 56.048 -0.275 0.000 1.374 225 H CB 0.057 29.643 29.762 -0.293 0.000 1.421 225 H HN 0.740 nan 8.280 nan 0.000 0.532 226 G N 1.217 110.181 108.800 0.273 0.000 2.432 226 G HA2 0.132 4.091 3.960 -0.000 0.000 0.239 226 G HA3 0.132 4.091 3.960 -0.000 0.000 0.239 226 G C 1.147 176.170 174.900 0.204 0.000 1.291 226 G CA -0.207 45.092 45.100 0.332 0.000 0.863 226 G HN 0.251 nan 8.290 nan 0.000 0.560 227 L N 3.446 124.790 121.223 0.201 0.000 2.042 227 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 227 L C 2.439 179.357 176.870 0.080 0.000 1.076 227 L CA 1.667 56.584 54.840 0.128 0.000 0.749 227 L CB -0.420 41.699 42.059 0.100 0.000 0.893 227 L HN 0.647 nan 8.230 nan 0.000 0.432 228 I N -0.814 119.797 120.570 0.067 0.000 2.454 228 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 228 I C 2.114 178.273 176.117 0.070 0.000 1.156 228 I CA 1.355 62.689 61.300 0.057 0.000 1.433 228 I CB -0.415 37.611 38.000 0.043 0.000 1.082 228 I HN 0.388 nan 8.210 nan 0.000 0.432 229 G N 0.611 109.460 108.800 0.080 0.000 2.408 229 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 229 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 229 G C 1.586 176.529 174.900 0.072 0.000 1.156 229 G CA 0.553 45.709 45.100 0.092 0.000 0.793 229 G HN 0.408 nan 8.290 nan 0.000 0.535 230 I N 0.652 121.250 120.570 0.047 0.000 2.163 230 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 230 I C 2.795 178.937 176.117 0.041 0.000 1.085 230 I CA 1.281 62.597 61.300 0.026 0.000 1.347 230 I CB -0.162 37.852 38.000 0.023 0.000 1.044 230 I HN 0.099 nan 8.210 nan 0.000 0.408 231 K N 0.903 121.333 120.400 0.050 0.000 2.032 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 231 K C 2.287 178.920 176.600 0.056 0.000 1.048 231 K CA 1.763 58.079 56.287 0.048 0.000 0.927 231 K CB -0.357 32.170 32.500 0.045 0.000 0.712 231 K HN 0.353 nan 8.250 nan 0.000 0.441 232 A N 1.478 124.340 122.820 0.071 0.000 1.898 232 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 232 A C 2.393 180.041 177.584 0.106 0.000 1.181 232 A CA 1.711 53.798 52.037 0.084 0.000 0.620 232 A CB -0.609 18.454 19.000 0.105 0.000 0.819 232 A HN 0.341 nan 8.150 nan 0.000 0.442 233 A N 0.100 122.995 122.820 0.126 0.000 1.877 233 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 233 A C 2.117 179.762 177.584 0.101 0.000 1.186 233 A CA 1.595 53.722 52.037 0.151 0.000 0.620 233 A CB -0.649 18.392 19.000 0.067 0.000 0.822 233 A HN 0.489 nan 8.150 nan 0.000 0.443 234 I N -0.684 119.925 120.570 0.065 0.000 2.179 234 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 234 I C 2.542 178.692 176.117 0.055 0.000 1.088 234 I CA 1.869 63.201 61.300 0.054 0.000 1.357 234 I CB -0.221 37.804 38.000 0.040 0.000 1.051 234 I HN 0.314 nan 8.210 nan 0.000 0.409 235 K N 0.906 121.337 120.400 0.051 0.000 2.209 235 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 235 K C 2.081 178.702 176.600 0.036 0.000 1.048 235 K CA 1.246 57.557 56.287 0.040 0.000 0.940 235 K CB -0.033 32.488 32.500 0.036 0.000 0.729 235 K HN 0.335 nan 8.250 nan 0.000 0.451 236 A N -0.040 122.808 122.820 0.046 0.000 2.016 236 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 236 A C 1.283 178.883 177.584 0.026 0.000 1.162 236 A CA 1.188 53.238 52.037 0.022 0.000 0.662 236 A CB -0.177 18.839 19.000 0.027 0.000 0.812 236 A HN 0.470 nan 8.150 nan 0.000 0.450 237 G N -0.839 108.000 108.800 0.065 0.000 2.181 237 G HA2 0.026 3.986 3.960 -0.000 0.000 0.152 237 G HA3 0.026 3.986 3.960 -0.000 0.000 0.152 237 G C 0.217 175.204 174.900 0.145 0.000 1.026 237 G CA 0.142 45.302 45.100 0.101 0.000 0.699 237 G HN 1.617 nan 8.290 nan 0.000 0.497 238 V N -2.218 117.769 119.914 0.121 0.000 3.096 238 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 238 V C 1.118 177.296 176.094 0.140 0.000 1.088 238 V CA 1.111 63.488 62.300 0.128 0.000 1.129 238 V CB 1.018 32.893 31.823 0.087 0.000 1.014 238 V HN 0.157 nan 8.190 nan 0.000 0.486 239 D N 1.169 121.663 120.400 0.157 0.000 2.301 239 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 239 D C 0.680 177.032 176.300 0.086 0.000 0.979 239 D CA 1.240 55.321 54.000 0.134 0.000 0.874 239 D CB 0.200 41.098 40.800 0.164 0.000 0.968 239 D HN 0.941 nan 8.370 nan 0.000 0.510 240 S N -0.616 115.122 115.700 0.064 0.000 2.541 240 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 240 S C -1.046 173.546 174.600 -0.015 0.000 1.133 240 S CA -0.995 57.225 58.200 0.033 0.000 0.876 240 S CB 2.069 65.301 63.200 0.052 0.000 1.105 240 S HN -0.151 nan 8.310 nan 0.000 0.470 241 V N 2.878 122.774 119.914 -0.031 0.000 2.357 241 V HA 0.448 4.567 4.120 -0.000 0.000 0.284 241 V C -0.323 175.710 176.094 -0.102 0.000 1.018 241 V CA -0.599 61.655 62.300 -0.077 0.000 0.841 241 V CB 1.208 32.992 31.823 -0.065 0.000 0.991 241 V HN 0.886 nan 8.190 nan 0.000 0.437 242 E N 4.294 124.414 120.200 -0.133 0.000 2.366 242 E HA 0.270 4.620 4.350 -0.000 0.000 0.266 242 E C 0.881 177.265 176.600 -0.361 0.000 1.051 242 E CA -0.024 56.215 56.400 -0.268 0.000 0.884 242 E CB 0.387 29.984 29.700 -0.172 0.000 1.006 242 E HN 0.816 nan 8.360 nan 0.000 0.417 243 H N 1.410 120.307 119.070 -0.289 0.000 4.955 243 H HA -0.356 4.200 4.556 -0.000 0.000 0.059 243 H C 0.808 175.980 175.328 -0.261 0.000 0.580 243 H CA 1.897 57.740 56.048 -0.342 0.000 0.969 243 H CB -1.385 28.011 29.762 -0.609 0.000 0.469 243 H HN 0.753 nan 8.280 nan 0.000 0.792 244 A N 0.514 123.244 122.820 -0.149 0.000 2.745 244 A HA -0.246 4.074 4.320 -0.000 0.000 0.296 244 A C 1.716 179.229 177.584 -0.118 0.000 1.500 244 A CA 1.672 53.642 52.037 -0.112 0.000 0.766 244 A CB -1.887 17.074 19.000 -0.064 0.000 1.030 244 A HN 0.674 nan 8.150 nan 0.000 0.489 245 S N -1.456 114.115 115.700 -0.214 0.000 2.402 245 S HA 0.023 4.493 4.470 -0.000 0.000 0.229 245 S C 0.621 174.928 174.600 -0.489 0.000 1.021 245 S CA 1.626 59.575 58.200 -0.417 0.000 0.974 245 S CB -0.195 62.623 63.200 -0.636 0.000 0.800 245 S HN 0.764 nan 8.310 nan 0.000 0.484 246 F N 0.850 120.810 119.950 0.015 0.000 2.928 246 F HA 0.492 5.019 4.527 -0.000 0.000 0.337 246 F C 0.026 175.830 175.800 0.007 0.000 1.259 246 F CA -1.376 56.627 58.000 0.006 0.000 1.267 246 F CB -0.237 38.764 39.000 0.002 0.000 0.986 246 F HN 0.039 nan 8.300 nan 0.000 0.507 247 I N 2.563 123.203 120.570 0.117 0.000 2.416 247 I HA 0.109 4.278 4.170 -0.000 0.000 0.288 247 I C 0.045 176.209 176.117 0.079 0.000 1.051 247 I CA -0.287 61.061 61.300 0.080 0.000 1.375 247 I CB 0.226 38.249 38.000 0.038 0.000 1.407 247 I HN 0.228 nan 8.210 nan 0.000 0.516 248 D N 4.791 125.232 120.400 0.068 0.000 2.487 248 D HA 0.144 4.784 4.640 -0.000 0.000 0.262 248 D C 0.448 176.771 176.300 0.039 0.000 1.130 248 D CA -0.443 53.590 54.000 0.055 0.000 1.038 248 D CB 0.637 41.467 40.800 0.049 0.000 1.142 248 D HN 0.407 nan 8.370 nan 0.000 0.575 249 D N -0.196 120.224 120.400 0.033 0.000 2.133 249 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 249 D C 1.653 177.965 176.300 0.020 0.000 0.997 249 D CA 1.487 55.501 54.000 0.024 0.000 0.840 249 D CB -0.034 40.778 40.800 0.021 0.000 0.947 249 D HN 0.582 nan 8.370 nan 0.000 0.452 250 E N -0.457 119.755 120.200 0.021 0.000 2.106 250 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 250 E C 1.993 178.605 176.600 0.020 0.000 0.984 250 E CA 1.572 57.983 56.400 0.019 0.000 0.806 250 E CB -0.094 29.617 29.700 0.019 0.000 0.750 250 E HN 0.423 nan 8.360 nan 0.000 0.458 251 T N -1.518 113.050 114.554 0.025 0.000 3.057 251 T HA 0.125 4.475 4.350 -0.000 0.000 0.254 251 T C 1.891 176.605 174.700 0.022 0.000 1.094 251 T CA -0.110 62.005 62.100 0.026 0.000 1.088 251 T CB -0.108 68.779 68.868 0.032 0.000 0.934 251 T HN -0.006 nan 8.240 nan 0.000 0.497 252 I N 2.089 122.671 120.570 0.020 0.000 2.226 252 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 252 I C 2.085 178.208 176.117 0.010 0.000 1.100 252 I CA 1.402 62.711 61.300 0.014 0.000 1.374 252 I CB -0.238 37.769 38.000 0.011 0.000 1.057 252 I HN 0.146 nan 8.210 nan 0.000 0.413 253 D N 0.350 120.756 120.400 0.010 0.000 2.144 253 D HA -0.167 4.472 4.640 -0.000 0.000 0.200 253 D C 2.257 178.563 176.300 0.011 0.000 0.978 253 D CA 1.258 55.263 54.000 0.008 0.000 0.833 253 D CB -0.183 40.621 40.800 0.008 0.000 0.961 253 D HN 0.304 nan 8.370 nan 0.000 0.470 254 M N 0.468 120.077 119.600 0.016 0.000 2.086 254 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 254 M C 2.261 178.573 176.300 0.020 0.000 1.067 254 M CA 1.511 56.822 55.300 0.019 0.000 1.116 254 M CB -0.136 32.477 32.600 0.023 0.000 1.348 254 M HN 0.009 nan 8.290 nan 0.000 0.407 255 A N 0.417 123.248 122.820 0.019 0.000 1.902 255 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 255 A C 2.011 179.606 177.584 0.018 0.000 1.181 255 A CA 1.535 53.584 52.037 0.020 0.000 0.623 255 A CB -0.914 18.097 19.000 0.018 0.000 0.818 255 A HN 0.465 nan 8.150 nan 0.000 0.443 256 I N -0.599 119.979 120.570 0.012 0.000 2.179 256 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 256 I C 2.544 178.667 176.117 0.011 0.000 1.088 256 I CA 1.844 63.149 61.300 0.009 0.000 1.357 256 I CB -0.206 37.795 38.000 0.002 0.000 1.051 256 I HN 0.329 nan 8.210 nan 0.000 0.409 257 K N 0.677 121.084 120.400 0.012 0.000 2.147 257 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 257 K C 1.374 177.983 176.600 0.016 0.000 1.049 257 K CA 1.330 57.624 56.287 0.012 0.000 0.936 257 K CB 0.033 32.541 32.500 0.013 0.000 0.722 257 K HN 0.337 nan 8.250 nan 0.000 0.446 258 N N 0.912 119.624 118.700 0.021 0.000 2.236 258 N HA -0.015 4.725 4.740 -0.000 0.000 0.196 258 N C -0.452 175.075 175.510 0.028 0.000 1.114 258 N CA 0.119 53.185 53.050 0.026 0.000 0.859 258 N CB 0.455 38.962 38.487 0.034 0.000 0.982 258 N HN 0.163 nan 8.380 nan 0.000 0.493 259 N N 0.873 119.587 118.700 0.023 0.000 2.725 259 N HA -0.125 4.614 4.740 -0.000 0.000 0.249 259 N C -0.948 174.581 175.510 0.032 0.000 1.103 259 N CA 0.804 53.868 53.050 0.024 0.000 0.707 259 N CB -1.547 36.951 38.487 0.019 0.000 1.043 259 N HN 0.151 nan 8.380 nan 0.000 0.553 260 T N 0.332 114.906 114.554 0.034 0.000 2.737 260 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 260 T C 0.927 175.646 174.700 0.032 0.000 0.922 260 T CA -0.413 61.710 62.100 0.038 0.000 1.079 260 T CB 1.693 70.583 68.868 0.036 0.000 0.892 260 T HN -0.068 nan 8.240 nan 0.000 0.514 261 V N 4.713 124.649 119.914 0.037 0.000 2.686 261 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 261 V C 0.070 176.180 176.094 0.026 0.000 1.055 261 V CA -0.625 61.696 62.300 0.035 0.000 1.050 261 V CB 0.869 32.718 31.823 0.043 0.000 0.984 261 V HN 0.580 nan 8.190 nan 0.000 0.482 262 L N 4.327 125.566 121.223 0.026 0.000 2.283 262 L HA 0.339 4.678 4.340 -0.000 0.000 0.281 262 L C 0.451 177.332 176.870 0.019 0.000 1.033 262 L CA 0.523 55.371 54.840 0.014 0.000 0.848 262 L CB 1.119 43.191 42.059 0.022 0.000 1.226 262 L HN 0.658 nan 8.230 nan 0.000 0.429 263 S N 5.711 121.400 115.700 -0.019 0.000 2.473 263 S HA 0.545 5.015 4.470 -0.000 0.000 0.312 263 S C -0.121 174.392 174.600 -0.145 0.000 1.087 263 S CA -0.530 57.644 58.200 -0.043 0.000 1.077 263 S CB -0.307 62.883 63.200 -0.017 0.000 1.065 263 S HN 0.480 nan 8.310 nan 0.000 0.510 264 M N 4.321 123.863 119.600 -0.097 0.000 2.227 264 M HA 0.327 4.807 4.480 -0.000 0.000 0.335 264 M C -0.781 175.361 176.300 -0.264 0.000 1.053 264 M CA -0.810 54.404 55.300 -0.144 0.000 0.973 264 M CB 1.550 34.170 32.600 0.033 0.000 1.623 264 M HN 0.484 nan 8.290 nan 0.000 0.434 265 D N 4.672 124.890 120.400 -0.302 0.000 2.518 265 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 265 D C 0.891 177.009 176.300 -0.302 0.000 1.138 265 D CA -0.412 53.400 54.000 -0.314 0.000 0.964 265 D CB -0.087 40.547 40.800 -0.277 0.000 1.011 265 D HN 0.758 nan 8.370 nan 0.000 0.517 266 I N -2.564 117.765 120.570 -0.402 0.000 2.761 266 I HA 0.035 4.205 4.170 -0.000 0.000 0.261 266 I C 1.727 177.625 176.117 -0.364 0.000 1.198 266 I CA 0.019 61.065 61.300 -0.423 0.000 1.482 266 I CB -0.369 37.249 38.000 -0.637 0.000 1.100 266 I HN 0.075 nan 8.210 nan 0.000 0.445 267 F N 2.020 121.595 119.950 -0.624 0.000 2.128 267 F HA -0.044 4.483 4.527 -0.001 0.000 0.295 267 F C 2.294 177.717 175.800 -0.630 0.000 1.100 267 F CA 1.528 58.948 58.000 -0.967 0.000 1.260 267 F CB -0.653 37.693 39.000 -1.090 0.000 1.009 267 F HN -0.110 nan 8.300 nan 0.000 0.476 268 V N -0.121 119.304 119.914 -0.816 0.000 2.688 268 V HA -0.261 3.859 4.120 -0.000 0.000 0.256 268 V C 2.591 178.419 176.094 -0.443 0.000 1.084 268 V CA 2.216 64.076 62.300 -0.734 0.000 1.103 268 V CB -0.861 30.844 31.823 -0.198 0.000 0.688 268 V HN 0.635 nan 8.190 nan 0.000 0.480 269 S N -0.245 115.247 115.700 -0.347 0.000 2.383 269 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 269 S C 1.629 176.115 174.600 -0.190 0.000 1.030 269 S CA 2.074 60.144 58.200 -0.216 0.000 1.002 269 S CB -0.462 62.630 63.200 -0.180 0.000 0.829 269 S HN 0.775 nan 8.310 nan 0.000 0.467 270 D N -0.612 119.642 120.400 -0.243 0.000 2.183 270 D HA -0.015 4.624 4.640 -0.000 0.000 0.203 270 D C 1.461 177.660 176.300 -0.169 0.000 0.969 270 D CA 0.882 54.800 54.000 -0.138 0.000 0.842 270 D CB -0.371 40.432 40.800 0.005 0.000 0.957 270 D HN 0.629 nan 8.370 nan 0.000 0.484 271 Y N 0.996 121.042 120.300 -0.424 0.000 2.163 271 Y HA -0.101 4.448 4.550 -0.001 0.000 0.288 271 Y C 2.000 177.797 175.900 -0.171 0.000 1.136 271 Y CA 1.312 59.232 58.100 -0.300 0.000 1.147 271 Y CB -0.196 38.033 38.460 -0.386 0.000 0.987 271 Y HN -0.102 nan 8.280 nan 0.000 0.509 272 I N -0.194 120.318 120.570 -0.096 0.000 2.179 272 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 272 I C 2.202 178.220 176.117 -0.165 0.000 1.088 272 I CA 1.434 62.669 61.300 -0.108 0.000 1.357 272 I CB -0.441 37.536 38.000 -0.038 0.000 1.051 272 I HN 0.235 nan 8.210 nan 0.000 0.409 273 L N 0.092 121.233 121.223 -0.137 0.000 2.156 273 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 273 L C 2.352 179.148 176.870 -0.124 0.000 1.095 273 L CA 1.182 55.956 54.840 -0.111 0.000 0.770 273 L CB -0.889 41.123 42.059 -0.078 0.000 0.914 273 L HN 0.311 nan 8.230 nan 0.000 0.439 274 G N -0.666 108.039 108.800 -0.157 0.000 2.618 274 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.222 274 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.222 274 G C 1.266 176.032 174.900 -0.223 0.000 1.520 274 G CA -0.098 44.912 45.100 -0.149 0.000 0.930 274 G HN 0.140 nan 8.290 nan 0.000 0.547 275 E N 0.867 120.852 120.200 -0.358 0.000 2.150 275 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 275 E C 2.565 178.842 176.600 -0.538 0.000 0.985 275 E CA 1.003 57.136 56.400 -0.445 0.000 0.814 275 E CB -0.379 28.985 29.700 -0.559 0.000 0.752 275 E HN 0.380 nan 8.360 nan 0.000 0.466 276 G N 1.073 109.457 108.800 -0.695 0.000 2.572 276 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.216 276 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.216 276 G C 1.699 176.472 174.900 -0.210 0.000 1.133 276 G CA 0.600 45.433 45.100 -0.445 0.000 0.791 276 G HN 0.322 nan 8.290 nan 0.000 0.538 277 A N 1.422 124.128 122.820 -0.190 0.000 1.933 277 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 277 A C 2.108 179.638 177.584 -0.091 0.000 1.175 277 A CA 2.029 53.995 52.037 -0.117 0.000 0.628 277 A CB -0.245 18.694 19.000 -0.103 0.000 0.814 277 A HN 0.507 nan 8.150 nan 0.000 0.444 278 K N -1.107 119.235 120.400 -0.096 0.000 2.358 278 K HA 0.562 4.881 4.320 -0.000 0.000 0.200 278 K C 1.328 177.892 176.600 -0.060 0.000 1.030 278 K CA 0.766 57.013 56.287 -0.067 0.000 1.097 278 K CB 0.134 32.603 32.500 -0.052 0.000 0.862 278 K HN 0.163 nan 8.250 nan 0.000 0.534 279 A N 1.161 123.933 122.820 -0.080 0.000 2.067 279 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 279 A C 1.621 179.185 177.584 -0.034 0.000 1.156 279 A CA 0.930 52.937 52.037 -0.051 0.000 0.683 279 A CB -0.387 18.581 19.000 -0.053 0.000 0.808 279 A HN 0.644 nan 8.150 nan 0.000 0.455 280 G N -1.569 107.205 108.800 -0.043 0.000 2.234 280 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.153 280 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.153 280 G C -0.002 174.877 174.900 -0.036 0.000 1.013 280 G CA -0.195 44.884 45.100 -0.035 0.000 0.712 280 G HN 0.288 nan 8.290 nan 0.000 0.491 281 I N 2.125 122.671 120.570 -0.040 0.000 2.533 281 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 281 I C 1.332 177.424 176.117 -0.041 0.000 1.109 281 I CA -0.442 60.836 61.300 -0.037 0.000 1.412 281 I CB 0.536 38.513 38.000 -0.038 0.000 1.396 281 I HN 0.063 nan 8.210 nan 0.000 0.543 282 R N 3.733 124.211 120.500 -0.037 0.000 2.784 282 R HA -0.029 4.310 4.340 -0.000 0.000 0.266 282 R C 1.044 177.322 176.300 -0.037 0.000 1.044 282 R CA -0.435 55.643 56.100 -0.037 0.000 1.151 282 R CB 0.484 30.762 30.300 -0.036 0.000 1.037 282 R HN 0.514 nan 8.270 nan 0.000 0.478 283 E N 1.647 121.826 120.200 -0.035 0.000 2.153 283 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 283 E C 1.506 178.086 176.600 -0.034 0.000 0.988 283 E CA 1.410 57.790 56.400 -0.034 0.000 0.811 283 E CB 0.038 29.720 29.700 -0.030 0.000 0.746 283 E HN 0.587 nan 8.360 nan 0.000 0.466 284 E N -0.600 119.580 120.200 -0.032 0.000 2.106 284 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 284 E C 1.790 178.369 176.600 -0.034 0.000 0.984 284 E CA 1.088 57.470 56.400 -0.031 0.000 0.806 284 E CB 0.073 29.756 29.700 -0.029 0.000 0.750 284 E HN 0.114 nan 8.360 nan 0.000 0.458 285 S N 0.553 116.231 115.700 -0.036 0.000 2.387 285 S HA -0.039 4.430 4.470 -0.000 0.000 0.226 285 S C 1.953 176.521 174.600 -0.052 0.000 1.026 285 S CA 0.544 58.720 58.200 -0.040 0.000 0.972 285 S CB -0.075 63.106 63.200 -0.032 0.000 0.814 285 S HN 0.255 nan 8.310 nan 0.000 0.477 286 L N 1.633 122.826 121.223 -0.050 0.000 2.093 286 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 286 L C 2.073 178.912 176.870 -0.052 0.000 1.085 286 L CA 0.810 55.617 54.840 -0.055 0.000 0.755 286 L CB -0.654 41.374 42.059 -0.053 0.000 0.904 286 L HN 0.229 nan 8.230 nan 0.000 0.435 287 N N 0.332 119.005 118.700 -0.045 0.000 2.188 287 N HA -0.140 4.599 4.740 -0.000 0.000 0.184 287 N C 1.726 177.209 175.510 -0.044 0.000 1.018 287 N CA 1.137 54.164 53.050 -0.039 0.000 0.858 287 N CB -0.077 38.391 38.487 -0.033 0.000 0.989 287 N HN 0.304 nan 8.380 nan 0.000 0.426 288 K N 0.295 120.662 120.400 -0.055 0.000 2.288 288 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 288 K C 1.523 178.057 176.600 -0.110 0.000 1.048 288 K CA 0.549 56.791 56.287 -0.074 0.000 0.956 288 K CB 0.143 32.592 32.500 -0.084 0.000 0.746 288 K HN 0.039 nan 8.250 nan 0.000 0.461 289 E N 1.412 121.550 120.200 -0.104 0.000 2.107 289 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 289 E C 1.719 178.264 176.600 -0.092 0.000 0.982 289 E CA 1.277 57.605 56.400 -0.120 0.000 0.809 289 E CB 0.128 29.768 29.700 -0.100 0.000 0.756 289 E HN 0.094 nan 8.360 nan 0.000 0.459 290 R N -0.620 119.845 120.500 -0.059 0.000 2.081 290 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 290 R C 2.210 178.504 176.300 -0.010 0.000 1.131 290 R CA 1.241 57.321 56.100 -0.034 0.000 0.960 290 R CB -0.362 29.924 30.300 -0.025 0.000 0.856 290 R HN 0.166 nan 8.270 nan 0.000 0.436 291 L N -0.415 120.809 121.223 0.002 0.000 2.131 291 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 291 L C 1.976 178.951 176.870 0.175 0.000 1.092 291 L CA 1.403 56.289 54.840 0.076 0.000 0.759 291 L CB -0.149 41.952 42.059 0.070 0.000 0.903 291 L HN 0.023 nan 8.230 nan 0.000 0.435 292 V N -1.675 118.237 119.914 -0.004 0.000 2.581 292 V HA 0.103 4.223 4.120 -0.000 0.000 0.240 292 V C 2.366 178.339 176.094 -0.201 0.000 1.054 292 V CA 1.137 63.316 62.300 -0.202 0.000 1.076 292 V CB -0.722 30.846 31.823 -0.425 0.000 0.748 292 V HN 0.449 nan 8.190 nan 0.000 0.474 293 G N 0.425 109.136 108.800 -0.149 0.000 2.628 293 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.217 293 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.217 293 G C 1.579 176.392 174.900 -0.145 0.000 1.240 293 G CA 1.561 46.573 45.100 -0.147 0.000 0.792 293 G HN 0.463 nan 8.290 nan 0.000 0.593 294 K N 0.321 120.676 120.400 -0.075 0.000 2.097 294 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 294 K C 2.455 179.010 176.600 -0.074 0.000 1.049 294 K CA 1.682 57.941 56.287 -0.048 0.000 0.933 294 K CB -0.158 32.359 32.500 0.029 0.000 0.717 294 K HN 0.247 nan 8.250 nan 0.000 0.442 295 K N 0.786 121.171 120.400 -0.025 0.000 2.211 295 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 295 K C 2.176 178.730 176.600 -0.077 0.000 1.050 295 K CA 1.141 57.444 56.287 0.025 0.000 0.945 295 K CB 0.068 32.697 32.500 0.214 0.000 0.732 295 K HN 0.223 nan 8.250 nan 0.000 0.451 296 Q N 0.349 120.032 119.800 -0.196 0.000 2.079 296 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 296 Q C 1.677 177.536 176.000 -0.235 0.000 0.974 296 Q CA 1.389 57.054 55.803 -0.230 0.000 0.840 296 Q CB 0.126 28.707 28.738 -0.262 0.000 0.898 296 Q HN 0.320 nan 8.270 nan 0.000 0.430 297 R N 0.003 120.230 120.500 -0.454 0.000 2.115 297 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 297 R C 2.022 177.980 176.300 -0.569 0.000 1.100 297 R CA 1.212 56.816 56.100 -0.827 0.000 0.980 297 R CB -0.158 29.047 30.300 -1.825 0.000 0.875 297 R HN 0.340 nan 8.270 nan 0.000 0.445 298 E N 1.014 121.022 120.200 -0.320 0.000 2.077 298 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 298 E C 1.653 178.322 176.600 0.114 0.000 0.989 298 E CA 0.922 57.371 56.400 0.082 0.000 0.800 298 E CB -0.044 29.726 29.700 0.117 0.000 0.746 298 E HN 0.309 nan 8.360 nan 0.000 0.452 299 N N 0.338 119.070 118.700 0.054 0.000 2.270 299 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 299 N C 1.576 177.143 175.510 0.094 0.000 1.016 299 N CA 0.597 53.688 53.050 0.070 0.000 0.870 299 N CB -0.220 38.293 38.487 0.044 0.000 0.979 299 N HN 0.133 nan 8.380 nan 0.000 0.431 300 F N 1.526 121.444 119.950 -0.053 0.000 2.102 300 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 300 F C 2.451 178.308 175.800 0.095 0.000 1.105 300 F CA 1.206 59.196 58.000 -0.017 0.000 1.239 300 F CB -0.271 38.668 39.000 -0.102 0.000 0.991 300 F HN -0.087 nan 8.300 nan 0.000 0.474 301 M N 0.387 120.093 119.600 0.177 0.000 2.086 301 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 301 M C 2.071 178.416 176.300 0.076 0.000 1.067 301 M CA 2.239 57.642 55.300 0.172 0.000 1.116 301 M CB -0.507 32.350 32.600 0.429 0.000 1.348 301 M HN 0.313 nan 8.290 nan 0.000 0.407 302 N N 0.468 119.218 118.700 0.084 0.000 2.120 302 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 302 N C 1.534 177.046 175.510 0.003 0.000 1.024 302 N CA 2.025 55.104 53.050 0.049 0.000 0.852 302 N CB -0.244 38.280 38.487 0.062 0.000 1.003 302 N HN 0.428 nan 8.380 nan 0.000 0.424 303 A N -0.772 122.038 122.820 -0.018 0.000 1.930 303 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 303 A C 2.162 179.713 177.584 -0.055 0.000 1.175 303 A CA 1.779 53.795 52.037 -0.035 0.000 0.627 303 A CB -1.111 17.871 19.000 -0.031 0.000 0.815 303 A HN 0.620 nan 8.150 nan 0.000 0.443 304 H N -0.110 118.827 119.070 -0.222 0.000 2.321 304 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 304 H C 2.232 177.496 175.328 -0.106 0.000 1.087 304 H CA 2.030 57.950 56.048 -0.214 0.000 1.319 304 H CB -0.137 29.416 29.762 -0.350 0.000 1.379 304 H HN 0.386 nan 8.280 nan 0.000 0.501 305 R N 0.104 120.494 120.500 -0.184 0.000 2.073 305 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 305 R C 2.490 178.700 176.300 -0.151 0.000 1.134 305 R CA 1.557 57.544 56.100 -0.189 0.000 0.952 305 R CB -0.188 30.076 30.300 -0.059 0.000 0.850 305 R HN 0.378 nan 8.270 nan 0.000 0.433 306 R N -0.661 119.784 120.500 -0.093 0.000 2.237 306 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 306 R C 1.007 177.264 176.300 -0.072 0.000 1.080 306 R CA 0.892 56.954 56.100 -0.062 0.000 0.995 306 R CB 0.170 30.451 30.300 -0.032 0.000 0.875 306 R HN 0.508 nan 8.270 nan 0.000 0.462 307 G N -0.546 108.191 108.800 -0.105 0.000 2.145 307 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.145 307 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.145 307 G C -0.073 174.800 174.900 -0.045 0.000 1.017 307 G CA -0.217 44.827 45.100 -0.093 0.000 0.682 307 G HN 0.459 nan 8.290 nan 0.000 0.504 308 A N 0.073 122.875 122.820 -0.031 0.000 2.340 308 A HA 0.750 5.070 4.320 -0.000 0.000 0.268 308 A C 0.623 178.221 177.584 0.023 0.000 1.100 308 A CA -0.323 51.713 52.037 -0.002 0.000 0.803 308 A CB 0.331 19.330 19.000 -0.001 0.000 1.043 308 A HN 0.806 nan 8.150 nan 0.000 0.488 309 I N 2.336 122.923 120.570 0.030 0.000 2.505 309 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 309 I C -0.339 175.810 176.117 0.053 0.000 1.104 309 I CA 0.788 62.115 61.300 0.045 0.000 1.387 309 I CB 0.002 38.024 38.000 0.036 0.000 1.404 309 I HN 0.391 nan 8.210 nan 0.000 0.528 310 I N 6.309 126.924 120.570 0.075 0.000 2.406 310 I HA 0.297 4.466 4.170 -0.000 0.000 0.290 310 I C 0.459 176.647 176.117 0.120 0.000 0.999 310 I CA -0.442 60.915 61.300 0.095 0.000 1.124 310 I CB 1.866 39.926 38.000 0.099 0.000 1.289 310 I HN 0.583 nan 8.210 nan 0.000 0.441 311 T N 1.842 116.461 114.554 0.108 0.000 2.912 311 T HA 0.426 4.775 4.350 -0.000 0.000 0.280 311 T C -0.432 174.371 174.700 0.172 0.000 0.989 311 T CA -0.555 61.620 62.100 0.124 0.000 0.995 311 T CB 1.490 70.400 68.868 0.070 0.000 1.077 311 T HN 0.263 nan 8.240 nan 0.000 0.531 312 F N 1.587 121.564 119.950 0.044 0.000 2.423 312 F HA 0.555 5.082 4.527 -0.001 0.000 0.356 312 F C 0.502 176.321 175.800 0.032 0.000 1.170 312 F CA -0.331 57.680 58.000 0.019 0.000 1.163 312 F CB -0.418 38.603 39.000 0.035 0.000 1.318 312 F HN 0.864 nan 8.300 nan 0.000 0.569 313 G N 2.703 111.347 108.800 -0.260 0.000 2.590 313 G HA2 0.413 4.373 3.960 -0.000 0.000 0.310 313 G HA3 0.413 4.373 3.960 -0.000 0.000 0.310 313 G C 0.208 174.872 174.900 -0.393 0.000 1.347 313 G CA -0.183 44.795 45.100 -0.203 0.000 0.963 313 G HN 0.586 nan 8.290 nan 0.000 0.494 314 T N -1.423 112.969 114.554 -0.271 0.000 2.969 314 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 314 T C 0.711 175.459 174.700 0.080 0.000 1.021 314 T CA 0.760 62.766 62.100 -0.158 0.000 1.003 314 T CB 0.202 69.074 68.868 0.007 0.000 1.040 314 T HN 0.509 nan 8.240 nan 0.000 0.492 315 D N 1.741 122.168 120.400 0.045 0.000 2.716 315 D HA -0.125 4.515 4.640 -0.000 0.000 0.239 315 D C 0.172 176.456 176.300 -0.028 0.000 1.125 315 D CA 0.727 54.833 54.000 0.175 0.000 0.681 315 D CB -1.455 39.426 40.800 0.134 0.000 1.070 315 D HN 0.876 nan 8.370 nan 0.000 0.432 316 A N -0.370 122.265 122.820 -0.310 0.000 2.477 316 A HA 0.559 4.878 4.320 -0.000 0.000 0.246 316 A C 1.715 178.853 177.584 -0.743 0.000 1.078 316 A CA 1.378 52.789 52.037 -1.043 0.000 0.770 316 A CB 0.687 19.175 19.000 -0.854 0.000 1.011 316 A HN 1.126 nan 8.150 nan 0.000 0.494 317 G N 1.257 109.407 108.800 -1.083 0.000 3.180 317 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.197 317 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.197 317 G C 1.019 175.680 174.900 -0.398 0.000 1.149 317 G CA 0.243 45.035 45.100 -0.513 0.000 0.847 317 G HN 0.571 nan 8.290 nan 0.000 0.469 318 I N 1.627 121.993 120.570 -0.340 0.000 2.110 318 I HA 0.141 4.311 4.170 -0.000 0.000 0.236 318 I C 1.872 177.729 176.117 -0.434 0.000 1.068 318 I CA 1.533 62.705 61.300 -0.214 0.000 1.333 318 I CB -0.492 37.481 38.000 -0.045 0.000 1.054 318 I HN 0.366 nan 8.210 nan 0.000 0.402 319 F N 0.787 120.292 119.950 -0.741 0.000 2.362 319 F HA 0.443 4.969 4.527 -0.000 0.000 0.311 319 F C -0.086 175.363 175.800 -0.586 0.000 1.161 319 F CA -1.468 55.865 58.000 -1.111 0.000 1.085 319 F CB -0.284 38.118 39.000 -0.996 0.000 1.311 319 F HN -0.159 nan 8.300 nan 0.000 0.524 320 D N 0.469 120.712 120.400 -0.261 0.000 2.425 320 D HA 0.065 4.704 4.640 -0.000 0.000 0.247 320 D C -0.098 176.031 176.300 -0.285 0.000 1.147 320 D CA 0.240 54.126 54.000 -0.190 0.000 0.879 320 D CB 0.014 40.845 40.800 0.051 0.000 1.179 320 D HN 0.382 nan 8.370 nan 0.000 0.456 321 H N 1.441 120.396 119.070 -0.192 0.000 2.886 321 H HA 0.297 4.852 4.556 -0.000 0.000 0.329 321 H C 1.545 176.860 175.328 -0.021 0.000 1.044 321 H CA 1.080 57.032 56.048 -0.160 0.000 1.456 321 H CB 1.019 30.711 29.762 -0.117 0.000 1.464 321 H HN 0.756 nan 8.280 nan 0.000 0.573 322 G N 3.690 112.556 108.800 0.110 0.000 2.307 322 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.210 322 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.210 322 G C 0.652 175.658 174.900 0.177 0.000 1.005 322 G CA 0.053 45.240 45.100 0.146 0.000 0.634 322 G HN 0.539 nan 8.290 nan 0.000 0.496 323 D N 1.208 121.734 120.400 0.210 0.000 2.325 323 D HA 0.150 4.790 4.640 -0.000 0.000 0.234 323 D C 1.822 178.242 176.300 0.201 0.000 1.122 323 D CA 0.140 54.273 54.000 0.223 0.000 0.850 323 D CB -0.186 40.780 40.800 0.277 0.000 0.921 323 D HN 0.453 nan 8.370 nan 0.000 0.513 324 N N 1.157 119.994 118.700 0.228 0.000 2.223 324 N HA -0.135 4.604 4.740 -0.000 0.000 0.185 324 N C 1.688 177.303 175.510 0.175 0.000 1.016 324 N CA 1.064 54.194 53.050 0.133 0.000 0.863 324 N CB -0.208 38.051 38.487 -0.380 0.000 0.983 324 N HN 0.141 nan 8.380 nan 0.000 0.429 325 A N 0.699 123.735 122.820 0.359 0.000 2.209 325 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 325 A C 1.799 179.527 177.584 0.240 0.000 1.158 325 A CA 0.730 53.070 52.037 0.505 0.000 0.742 325 A CB -0.279 19.068 19.000 0.579 0.000 0.790 325 A HN 0.191 nan 8.150 nan 0.000 0.472 326 K N -0.552 119.758 120.400 -0.150 0.000 2.280 326 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 326 K C 2.062 178.411 176.600 -0.419 0.000 1.047 326 K CA 1.370 57.431 56.287 -0.377 0.000 0.942 326 K CB -0.067 31.928 32.500 -0.841 0.000 0.739 326 K HN 0.690 nan 8.250 nan 0.000 0.457 327 Q N 0.021 119.501 119.800 -0.533 0.000 2.291 327 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 327 Q C 1.374 177.420 176.000 0.076 0.000 0.970 327 Q CA 1.015 56.610 55.803 -0.346 0.000 0.876 327 Q CB 0.037 28.437 28.738 -0.563 0.000 0.935 327 Q HN 0.178 nan 8.270 nan 0.000 0.455 328 F N 0.195 120.325 119.950 0.301 0.000 2.126 328 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 328 F C 2.371 178.290 175.800 0.198 0.000 1.096 328 F CA 1.185 59.336 58.000 0.252 0.000 1.255 328 F CB -0.890 38.184 39.000 0.122 0.000 0.997 328 F HN 0.189 nan 8.300 nan 0.000 0.479 329 A N -0.840 122.200 122.820 0.366 0.000 1.908 329 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 329 A C 2.064 179.785 177.584 0.229 0.000 1.181 329 A CA 1.615 53.796 52.037 0.240 0.000 0.627 329 A CB -1.494 17.608 19.000 0.170 0.000 0.818 329 A HN 0.476 nan 8.150 nan 0.000 0.445 330 Y N -1.510 118.874 120.300 0.140 0.000 2.274 330 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 330 Y C 2.540 178.577 175.900 0.229 0.000 1.145 330 Y CA 1.510 59.728 58.100 0.196 0.000 1.203 330 Y CB -0.278 38.258 38.460 0.126 0.000 0.984 330 Y HN 0.290 nan 8.280 nan 0.000 0.533 331 M N -0.501 119.298 119.600 0.332 0.000 2.200 331 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 331 M C 2.219 178.736 176.300 0.362 0.000 1.066 331 M CA 1.314 56.803 55.300 0.315 0.000 1.127 331 M CB -0.101 32.701 32.600 0.336 0.000 1.379 331 M HN 0.250 nan 8.290 nan 0.000 0.420 332 V N -2.709 117.367 119.914 0.270 0.000 2.591 332 V HA -0.131 3.988 4.120 -0.000 0.000 0.249 332 V C 1.838 178.014 176.094 0.136 0.000 1.053 332 V CA 1.879 64.289 62.300 0.184 0.000 1.068 332 V CB -1.066 30.834 31.823 0.128 0.000 0.689 332 V HN 0.574 nan 8.190 nan 0.000 0.462 333 E N -0.343 119.922 120.200 0.109 0.000 2.150 333 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 333 E C 1.298 177.813 176.600 -0.141 0.000 0.985 333 E CA 1.517 57.880 56.400 -0.062 0.000 0.814 333 E CB -0.131 29.488 29.700 -0.134 0.000 0.752 333 E HN 0.830 nan 8.360 nan 0.000 0.466 334 W N -0.254 121.149 121.300 0.171 0.000 3.151 334 W HA 0.339 4.999 4.660 -0.000 0.000 0.424 334 W C 0.844 177.539 176.519 0.294 0.000 1.012 334 W CA 0.410 57.911 57.345 0.260 0.000 2.018 334 W CB 0.982 30.642 29.460 0.335 0.000 1.087 334 W HN 0.247 nan 8.180 nan 0.000 0.740 335 G N -0.390 108.594 108.800 0.307 0.000 2.192 335 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 335 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 335 G C 0.082 175.085 174.900 0.172 0.000 0.999 335 G CA -0.700 44.535 45.100 0.225 0.000 0.659 335 G HN 0.102 nan 8.290 nan 0.000 0.503 336 M N 2.260 121.924 119.600 0.107 0.000 2.367 336 M HA 0.461 4.941 4.480 -0.000 0.000 0.339 336 M C 1.177 177.530 176.300 0.088 0.000 1.177 336 M CA -0.200 55.095 55.300 -0.009 0.000 1.068 336 M CB 1.439 34.011 32.600 -0.047 0.000 1.602 336 M HN 0.364 nan 8.290 nan 0.000 0.457 337 T N -0.494 114.115 114.554 0.092 0.000 2.898 337 T HA 0.225 4.575 4.350 -0.000 0.000 0.301 337 T C -2.144 172.597 174.700 0.069 0.000 1.049 337 T CA -1.482 60.663 62.100 0.076 0.000 1.095 337 T CB 0.625 69.534 68.868 0.069 0.000 0.976 337 T HN 0.384 nan 8.240 nan 0.000 0.539 338 P HA -0.147 nan 4.420 nan 0.000 0.218 338 P C 1.672 178.978 177.300 0.010 0.000 1.154 338 P CA 0.593 63.712 63.100 0.031 0.000 0.872 338 P CB -0.069 31.631 31.700 0.001 0.000 0.790 339 L N 0.158 121.386 121.223 0.008 0.000 2.012 339 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 339 L C 2.073 178.961 176.870 0.030 0.000 1.073 339 L CA 1.958 56.799 54.840 0.001 0.000 0.748 339 L CB -1.284 40.776 42.059 0.001 0.000 0.891 339 L HN -0.055 nan 8.230 nan 0.000 0.431 340 E N -0.547 119.688 120.200 0.059 0.000 2.110 340 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 340 E C 2.154 178.816 176.600 0.104 0.000 0.988 340 E CA 1.049 57.497 56.400 0.080 0.000 0.804 340 E CB -0.274 29.480 29.700 0.089 0.000 0.745 340 E HN 0.688 nan 8.360 nan 0.000 0.458 341 A N 0.907 123.809 122.820 0.136 0.000 1.898 341 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 341 A C 2.114 179.867 177.584 0.282 0.000 1.181 341 A CA 1.004 53.200 52.037 0.265 0.000 0.620 341 A CB -0.436 18.771 19.000 0.345 0.000 0.819 341 A HN 0.140 nan 8.150 nan 0.000 0.442 342 I N -0.775 119.850 120.570 0.092 0.000 2.439 342 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 342 I C 2.634 178.767 176.117 0.026 0.000 1.139 342 I CA 1.087 62.371 61.300 -0.026 0.000 1.438 342 I CB -0.378 37.518 38.000 -0.175 0.000 1.085 342 I HN 0.386 nan 8.210 nan 0.000 0.427 343 Q N 0.761 120.589 119.800 0.047 0.000 2.170 343 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 343 Q C 2.430 178.473 176.000 0.071 0.000 0.976 343 Q CA 1.551 57.383 55.803 0.047 0.000 0.858 343 Q CB -0.216 28.552 28.738 0.050 0.000 0.907 343 Q HN 0.586 nan 8.270 nan 0.000 0.433 344 A N 0.141 123.035 122.820 0.123 0.000 2.067 344 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 344 A C 1.848 179.534 177.584 0.169 0.000 1.158 344 A CA 1.311 53.444 52.037 0.161 0.000 0.661 344 A CB 0.061 19.206 19.000 0.241 0.000 0.801 344 A HN 0.226 nan 8.150 nan 0.000 0.452 345 S N -1.265 114.514 115.700 0.132 0.000 2.557 345 S HA 0.108 4.578 4.470 -0.000 0.000 0.223 345 S C 1.231 175.845 174.600 0.023 0.000 0.969 345 S CA 0.591 58.836 58.200 0.075 0.000 0.927 345 S CB 0.166 63.318 63.200 -0.080 0.000 0.806 345 S HN 0.846 nan 8.310 nan 0.000 0.489 346 T N 0.402 114.960 114.554 0.008 0.000 3.413 346 T HA 0.254 4.604 4.350 -0.000 0.000 0.187 346 T C 1.769 176.465 174.700 -0.007 0.000 0.961 346 T CA 0.193 62.292 62.100 -0.002 0.000 1.085 346 T CB -0.924 67.943 68.868 -0.002 0.000 1.345 346 T HN 0.228 nan 8.240 nan 0.000 0.326 347 I N 0.455 121.032 120.570 0.013 0.000 2.439 347 I HA 0.279 4.448 4.170 -0.000 0.000 0.251 347 I C 2.438 178.551 176.117 -0.006 0.000 1.139 347 I CA 1.054 62.369 61.300 0.025 0.000 1.438 347 I CB -0.429 37.595 38.000 0.040 0.000 1.085 347 I HN 0.047 nan 8.210 nan 0.000 0.427 348 K N 1.638 122.031 120.400 -0.012 0.000 2.031 348 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 348 K C 2.279 178.813 176.600 -0.110 0.000 1.049 348 K CA 2.277 58.551 56.287 -0.022 0.000 0.939 348 K CB -0.882 31.631 32.500 0.022 0.000 0.717 348 K HN 0.614 nan 8.250 nan 0.000 0.438 349 T N -1.001 113.431 114.554 -0.202 0.000 2.746 349 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 349 T C 2.050 176.299 174.700 -0.751 0.000 1.039 349 T CA 1.222 62.979 62.100 -0.571 0.000 1.142 349 T CB -0.649 67.836 68.868 -0.639 0.000 0.866 349 T HN 0.127 nan 8.240 nan 0.000 0.444 350 A N 2.043 124.651 122.820 -0.354 0.000 1.892 350 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 350 A C 2.642 180.194 177.584 -0.053 0.000 1.188 350 A CA 2.422 54.375 52.037 -0.139 0.000 0.631 350 A CB -1.598 17.399 19.000 -0.005 0.000 0.822 350 A HN 0.588 nan 8.150 nan 0.000 0.447 351 T N -0.055 114.469 114.554 -0.051 0.000 2.737 351 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 351 T C 1.837 176.549 174.700 0.019 0.000 1.038 351 T CA 1.362 63.462 62.100 0.000 0.000 1.144 351 T CB -0.422 68.449 68.868 0.006 0.000 0.866 351 T HN 0.319 nan 8.240 nan 0.000 0.434 352 L N 0.786 121.997 121.223 -0.021 0.000 2.042 352 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 352 L C 1.851 178.860 176.870 0.232 0.000 1.076 352 L CA 1.813 56.689 54.840 0.060 0.000 0.749 352 L CB -0.963 41.104 42.059 0.013 0.000 0.893 352 L HN 0.125 nan 8.230 nan 0.000 0.432 353 F N 0.746 120.723 119.950 0.046 0.000 2.407 353 F HA 0.223 4.750 4.527 -0.000 0.000 0.299 353 F C 2.154 177.971 175.800 0.028 0.000 1.097 353 F CA 0.469 58.492 58.000 0.038 0.000 1.422 353 F CB -1.433 37.591 39.000 0.040 0.000 1.067 353 F HN 0.299 nan 8.300 nan 0.000 0.539 354 G N 0.986 109.906 108.800 0.200 0.000 2.147 354 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 354 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 354 G C 0.095 175.049 174.900 0.090 0.000 1.005 354 G CA 0.165 45.330 45.100 0.109 0.000 0.713 354 G HN 0.340 nan 8.290 nan 0.000 0.515 355 I N 0.339 120.978 120.570 0.115 0.000 2.378 355 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 355 I C 0.477 176.600 176.117 0.010 0.000 0.992 355 I CA -0.834 60.506 61.300 0.067 0.000 1.154 355 I CB 1.466 39.531 38.000 0.108 0.000 1.315 355 I HN 0.089 nan 8.210 nan 0.000 0.448 356 E N 4.388 124.556 120.200 -0.054 0.000 2.292 356 E HA 0.338 4.688 4.350 -0.000 0.000 0.258 356 E C -0.075 176.334 176.600 -0.319 0.000 1.115 356 E CA -0.594 55.713 56.400 -0.156 0.000 0.929 356 E CB 0.510 30.125 29.700 -0.142 0.000 1.161 356 E HN 0.535 nan 8.360 nan 0.000 0.453 357 N N -0.243 118.003 118.700 -0.757 0.000 2.741 357 N HA -0.187 4.552 4.740 -0.000 0.000 0.250 357 N C -0.752 174.381 175.510 -0.628 0.000 1.115 357 N CA 1.385 53.667 53.050 -1.280 0.000 0.724 357 N CB -1.800 36.292 38.487 -0.657 0.000 1.090 357 N HN 0.468 nan 8.380 nan 0.000 0.558 358 I N -6.663 113.754 120.570 -0.255 0.000 3.042 358 I HA 0.762 4.932 4.170 -0.000 0.000 0.310 358 I C 1.348 177.623 176.117 0.263 0.000 1.117 358 I CA -0.263 61.096 61.300 0.099 0.000 1.003 358 I CB 1.916 39.960 38.000 0.073 0.000 1.228 358 I HN -0.045 nan 8.210 nan 0.000 0.443 359 G N 1.697 110.631 108.800 0.222 0.000 2.199 359 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 359 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 359 G C -0.046 174.939 174.900 0.141 0.000 0.982 359 G CA 0.121 45.315 45.100 0.156 0.000 0.632 359 G HN 0.791 nan 8.290 nan 0.000 0.529 360 Q N -0.603 119.312 119.800 0.193 0.000 2.347 360 Q HA 0.594 4.933 4.340 -0.000 0.000 0.271 360 Q C -0.238 175.701 176.000 -0.102 0.000 1.064 360 Q CA -0.941 54.829 55.803 -0.055 0.000 0.800 360 Q CB 2.122 30.630 28.738 -0.383 0.000 1.304 360 Q HN 0.325 nan 8.270 nan 0.000 0.438 361 I N 2.758 123.280 120.570 -0.079 0.000 2.293 361 I HA 0.189 4.359 4.170 -0.000 0.000 0.299 361 I C -0.031 175.944 176.117 -0.236 0.000 1.153 361 I CA 0.431 61.652 61.300 -0.133 0.000 1.302 361 I CB -0.179 37.749 38.000 -0.121 0.000 1.460 361 I HN 0.298 nan 8.210 nan 0.000 0.552 362 K N 4.692 124.914 120.400 -0.296 0.000 2.551 362 K HA 0.375 4.695 4.320 -0.000 0.000 0.269 362 K C -0.908 175.603 176.600 -0.149 0.000 0.949 362 K CA -0.803 55.282 56.287 -0.336 0.000 0.849 362 K CB 2.140 34.200 32.500 -0.733 0.000 1.411 362 K HN 0.336 nan 8.250 nan 0.000 0.432 363 E N 0.139 120.297 120.200 -0.070 0.000 2.376 363 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 363 E C 0.648 177.336 176.600 0.147 0.000 1.009 363 E CA 1.398 57.814 56.400 0.027 0.000 0.902 363 E CB 0.734 30.442 29.700 0.013 0.000 0.972 363 E HN 0.841 nan 8.360 nan 0.000 0.439 364 G N 3.310 112.208 108.800 0.163 0.000 2.308 364 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 364 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 364 G C 0.138 175.174 174.900 0.227 0.000 1.032 364 G CA -0.486 44.726 45.100 0.187 0.000 0.623 364 G HN 0.500 nan 8.290 nan 0.000 0.506 365 F N 2.160 122.114 119.950 0.005 0.000 2.444 365 F HA 0.409 4.936 4.527 -0.000 0.000 0.331 365 F C 0.985 176.792 175.800 0.012 0.000 1.167 365 F CA -0.454 57.552 58.000 0.010 0.000 1.262 365 F CB 0.439 39.443 39.000 0.006 0.000 1.196 365 F HN -0.018 nan 8.300 nan 0.000 0.583 366 D N 0.973 121.445 120.400 0.121 0.000 2.423 366 D HA 0.178 4.817 4.640 -0.000 0.000 0.238 366 D C -0.098 176.265 176.300 0.105 0.000 1.142 366 D CA 0.126 54.176 54.000 0.084 0.000 0.884 366 D CB 0.919 41.747 40.800 0.046 0.000 1.199 366 D HN 0.510 nan 8.370 nan 0.000 0.438 367 A N 2.306 125.172 122.820 0.077 0.000 3.118 367 A HA 0.126 4.445 4.320 -0.000 0.000 0.256 367 A C -0.509 177.104 177.584 0.049 0.000 1.667 367 A CA -0.418 51.657 52.037 0.063 0.000 1.338 367 A CB -0.291 18.742 19.000 0.056 0.000 1.127 367 A HN 0.240 nan 8.150 nan 0.000 0.634 368 D N 1.219 121.653 120.400 0.056 0.000 2.467 368 D HA 0.469 5.109 4.640 -0.000 0.000 0.220 368 D C -0.610 175.705 176.300 0.024 0.000 1.103 368 D CA 0.458 54.480 54.000 0.037 0.000 0.886 368 D CB 0.848 41.678 40.800 0.049 0.000 1.025 368 D HN 0.381 nan 8.370 nan 0.000 0.514 369 I N 1.475 122.049 120.570 0.006 0.000 2.498 369 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 369 I C -0.619 175.506 176.117 0.013 0.000 1.032 369 I CA -0.911 60.413 61.300 0.041 0.000 1.073 369 I CB 2.583 40.652 38.000 0.114 0.000 1.251 369 I HN -0.109 nan 8.210 nan 0.000 0.426 370 V N 4.918 124.853 119.914 0.036 0.000 2.448 370 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 370 V C 0.383 176.561 176.094 0.141 0.000 1.025 370 V CA -0.538 61.778 62.300 0.026 0.000 0.859 370 V CB 1.702 33.483 31.823 -0.071 0.000 0.988 370 V HN 0.852 nan 8.190 nan 0.000 0.431 371 G N 3.046 112.017 108.800 0.285 0.000 2.343 371 G HA2 0.593 4.552 3.960 -0.000 0.000 0.319 371 G HA3 0.593 4.552 3.960 -0.000 0.000 0.319 371 G C -1.214 173.757 174.900 0.118 0.000 1.126 371 G CA -0.383 44.858 45.100 0.235 0.000 0.889 371 G HN 0.585 nan 8.290 nan 0.000 0.457 372 V N 3.448 123.391 119.914 0.048 0.000 2.876 372 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 372 V C 0.951 177.047 176.094 0.004 0.000 1.085 372 V CA -0.721 61.587 62.300 0.014 0.000 0.945 372 V CB 1.941 33.747 31.823 -0.029 0.000 1.017 372 V HN 0.739 nan 8.190 nan 0.000 0.428 373 I N 2.361 122.933 120.570 0.004 0.000 2.094 373 I HA -0.061 4.108 4.170 -0.000 0.000 0.234 373 I C 1.176 177.287 176.117 -0.009 0.000 1.063 373 I CA 1.224 62.525 61.300 0.001 0.000 1.328 373 I CB -0.033 37.971 38.000 0.008 0.000 1.058 373 I HN 0.688 nan 8.210 nan 0.000 0.400 374 E N 0.857 121.048 120.200 -0.014 0.000 2.330 374 E HA 0.119 4.469 4.350 -0.000 0.000 0.256 374 E C -0.076 176.505 176.600 -0.031 0.000 1.146 374 E CA -0.718 55.669 56.400 -0.020 0.000 0.945 374 E CB 0.361 30.051 29.700 -0.018 0.000 1.182 374 E HN 0.142 nan 8.360 nan 0.000 0.480 375 N N 1.401 120.080 118.700 -0.034 0.000 2.442 375 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 375 N C -2.002 173.475 175.510 -0.055 0.000 1.138 375 N CA -1.454 51.569 53.050 -0.044 0.000 0.956 375 N CB 1.006 39.468 38.487 -0.041 0.000 1.067 375 N HN 0.133 nan 8.380 nan 0.000 0.474 376 P HA -0.005 nan 4.420 nan 0.000 0.225 376 P C 1.188 178.435 177.300 -0.088 0.000 1.156 376 P CA 0.542 63.578 63.100 -0.105 0.000 0.787 376 P CB 0.425 32.033 31.700 -0.154 0.000 0.802 377 L N -1.342 119.840 121.223 -0.068 0.000 2.341 377 L HA 0.085 4.424 4.340 -0.000 0.000 0.214 377 L C 2.317 179.167 176.870 -0.033 0.000 1.115 377 L CA 1.059 55.870 54.840 -0.048 0.000 0.820 377 L CB -1.177 40.855 42.059 -0.045 0.000 0.944 377 L HN -0.085 nan 8.230 nan 0.000 0.452 378 A N -0.701 122.098 122.820 -0.035 0.000 1.862 378 A HA 0.025 4.345 4.320 -0.000 0.000 0.211 378 A C 1.009 178.581 177.584 -0.020 0.000 1.220 378 A CA 0.759 52.782 52.037 -0.025 0.000 0.616 378 A CB -0.216 18.770 19.000 -0.025 0.000 0.878 378 A HN 0.388 nan 8.150 nan 0.000 0.453 379 N N -0.905 117.780 118.700 -0.026 0.000 2.531 379 N HA 0.363 5.102 4.740 -0.000 0.000 0.268 379 N C -0.155 175.335 175.510 -0.033 0.000 1.023 379 N CA -0.380 52.658 53.050 -0.019 0.000 0.896 379 N CB 0.993 39.473 38.487 -0.013 0.000 1.233 379 N HN 0.206 nan 8.380 nan 0.000 0.512 380 I N 2.647 123.202 120.570 -0.025 0.000 2.928 380 I HA 0.038 4.208 4.170 -0.000 0.000 0.266 380 I C 1.387 177.485 176.117 -0.031 0.000 1.234 380 I CA 0.510 61.777 61.300 -0.055 0.000 1.483 380 I CB 0.189 38.178 38.000 -0.018 0.000 1.097 380 I HN 0.498 nan 8.210 nan 0.000 0.455 381 R N -0.230 120.279 120.500 0.015 0.000 2.323 381 R HA -0.015 4.325 4.340 -0.000 0.000 0.198 381 R C 1.563 177.876 176.300 0.023 0.000 0.988 381 R CA 1.057 57.183 56.100 0.043 0.000 1.041 381 R CB -0.289 30.041 30.300 0.052 0.000 0.926 381 R HN 0.397 nan 8.270 nan 0.000 0.476 382 T N 0.459 115.005 114.554 -0.013 0.000 3.023 382 T HA 0.003 4.352 4.350 -0.000 0.000 0.266 382 T C 1.777 176.463 174.700 -0.024 0.000 1.093 382 T CA 0.552 62.642 62.100 -0.016 0.000 1.129 382 T CB 0.028 68.876 68.868 -0.032 0.000 0.899 382 T HN 0.191 nan 8.240 nan 0.000 0.491 383 L N 0.936 122.120 121.223 -0.066 0.000 2.265 383 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 383 L C 2.539 179.448 176.870 0.065 0.000 1.117 383 L CA 1.193 55.984 54.840 -0.082 0.000 0.782 383 L CB -0.719 41.156 42.059 -0.307 0.000 0.914 383 L HN 0.350 nan 8.230 nan 0.000 0.441 384 E N 0.152 120.412 120.200 0.100 0.000 2.338 384 E HA -0.150 4.199 4.350 -0.000 0.000 0.197 384 E C 0.616 177.278 176.600 0.102 0.000 1.007 384 E CA 0.527 57.003 56.400 0.127 0.000 0.849 384 E CB 0.169 29.933 29.700 0.107 0.000 0.774 384 E HN 0.367 nan 8.360 nan 0.000 0.506 385 E N 1.000 121.243 120.200 0.071 0.000 2.761 385 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 385 E C -0.906 175.723 176.600 0.048 0.000 1.097 385 E CA -0.431 56.008 56.400 0.065 0.000 0.773 385 E CB 1.127 30.862 29.700 0.058 0.000 1.453 385 E HN -0.004 nan 8.360 nan 0.000 0.388 386 V N 0.558 120.501 119.914 0.049 0.000 2.881 386 V HA 0.686 4.806 4.120 -0.000 0.000 0.303 386 V C 0.677 176.806 176.094 0.058 0.000 1.070 386 V CA 0.613 62.935 62.300 0.037 0.000 1.074 386 V CB 1.519 33.350 31.823 0.013 0.000 1.012 386 V HN 0.580 nan 8.190 nan 0.000 0.482 387 A N 3.078 125.946 122.820 0.080 0.000 2.287 387 A HA 0.586 4.906 4.320 -0.000 0.000 0.214 387 A C 0.213 177.910 177.584 0.188 0.000 1.228 387 A CA 0.121 52.221 52.037 0.106 0.000 0.939 387 A CB 0.112 19.165 19.000 0.087 0.000 0.992 387 A HN 1.182 nan 8.150 nan 0.000 0.502 388 F N -0.026 119.924 119.950 0.001 0.000 2.574 388 F HA 0.604 5.130 4.527 -0.000 0.000 0.313 388 F C -1.582 174.219 175.800 0.001 0.000 1.130 388 F CA -1.073 56.926 58.000 -0.002 0.000 0.936 388 F CB 2.006 40.997 39.000 -0.016 0.000 1.219 388 F HN -0.180 nan 8.300 nan 0.000 0.445 389 V N 7.631 127.132 119.914 -0.689 0.000 2.525 389 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 389 V C -0.564 175.085 176.094 -0.742 0.000 1.034 389 V CA -0.620 61.352 62.300 -0.547 0.000 0.863 389 V CB 1.694 33.405 31.823 -0.186 0.000 0.999 389 V HN 0.897 nan 8.190 nan 0.000 0.423 390 M N 5.274 124.497 119.600 -0.627 0.000 2.253 390 M HA 0.582 5.062 4.480 -0.000 0.000 0.314 390 M C -1.029 175.230 176.300 -0.068 0.000 1.019 390 M CA -0.485 54.608 55.300 -0.344 0.000 0.932 390 M CB 1.478 33.898 32.600 -0.301 0.000 1.606 390 M HN 0.618 nan 8.290 nan 0.000 0.430 391 K N 4.226 124.695 120.400 0.115 0.000 2.413 391 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 391 K C -0.753 175.938 176.600 0.151 0.000 0.946 391 K CA -0.039 56.329 56.287 0.135 0.000 0.823 391 K CB 1.055 33.619 32.500 0.107 0.000 1.109 391 K HN 0.906 nan 8.250 nan 0.000 0.427 392 E N 2.243 122.493 120.200 0.083 0.000 2.297 392 E HA -0.256 4.094 4.350 -0.000 0.000 0.228 392 E C 0.379 177.015 176.600 0.059 0.000 1.213 392 E CA 0.690 57.134 56.400 0.074 0.000 0.712 392 E CB -1.429 28.321 29.700 0.083 0.000 1.202 392 E HN 1.161 nan 8.360 nan 0.000 0.376 393 G N -0.010 108.806 108.800 0.027 0.000 2.155 393 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.257 393 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.257 393 G C 0.067 174.900 174.900 -0.112 0.000 0.983 393 G CA 0.824 45.925 45.100 0.001 0.000 0.676 393 G HN 0.247 nan 8.290 nan 0.000 0.528 394 K N -0.098 120.209 120.400 -0.156 0.000 2.292 394 K HA 0.579 4.898 4.320 -0.000 0.000 0.257 394 K C -0.308 175.988 176.600 -0.506 0.000 0.940 394 K CA -0.814 55.270 56.287 -0.338 0.000 0.811 394 K CB 2.970 35.255 32.500 -0.357 0.000 1.120 394 K HN 0.223 nan 8.250 nan 0.000 0.428 395 V N 4.932 124.520 119.914 -0.544 0.000 2.432 395 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 395 V C -0.499 175.299 176.094 -0.493 0.000 1.046 395 V CA 0.336 62.369 62.300 -0.446 0.000 0.945 395 V CB 0.141 31.827 31.823 -0.228 0.000 0.992 395 V HN 0.752 nan 8.190 nan 0.000 0.471 396 Y N 4.496 124.671 120.300 -0.209 0.000 2.462 396 Y HA 0.447 4.997 4.550 -0.001 0.000 0.253 396 Y C 1.084 176.924 175.900 -0.100 0.000 1.095 396 Y CA -0.068 57.958 58.100 -0.123 0.000 1.283 396 Y CB 0.619 39.014 38.460 -0.108 0.000 1.138 396 Y HN 0.498 nan 8.280 nan 0.000 0.522 397 K N 0.786 121.169 120.400 -0.027 0.000 2.513 397 K HA 0.522 4.841 4.320 -0.000 0.000 0.251 397 K C -0.945 175.689 176.600 0.057 0.000 0.939 397 K CA -0.570 55.721 56.287 0.006 0.000 0.793 397 K CB 1.832 34.333 32.500 0.002 0.000 1.241 397 K HN -0.044 nan 8.250 nan 0.000 0.431 398 R N 0.000 120.563 120.500 0.106 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.194 56.100 0.157 0.000 0.921 398 R CB 0.000 30.401 30.300 0.168 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535